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 1pbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHTNAHV DATA SEQUENCE SVEVSAEDLL TccGSMcGDG cNGGYPAEAW NFWTRKGLVS GGLYESHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK IcEPGYSPTY KQDKHYGYNS DATA SEQUENCE YSVSNSEKDI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VTGEMMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVANS WNTDWGDNGF FKILRGQDHC GIESEVVAGI DATA SEQUENCE PRTD 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.844 176.870 -0.043 0.000 1.165 1 L CA 0.000 54.728 54.840 -0.186 0.000 0.813 1 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 2 P HA 0.133 nan 4.420 nan 0.000 0.276 2 P C -0.897 176.530 177.300 0.211 0.000 1.261 2 P CA -0.751 62.409 63.100 0.100 0.000 0.800 2 P CB 0.624 32.390 31.700 0.110 0.000 1.066 3 A N -0.041 122.850 122.820 0.119 0.000 2.016 3 A HA -0.096 nan 4.320 nan 0.000 0.217 3 A C -0.718 176.938 177.584 0.121 0.000 1.162 3 A CA 1.117 53.230 52.037 0.126 0.000 0.662 3 A CB 0.675 19.703 19.000 0.046 0.000 0.812 3 A HN 0.433 8.621 8.150 0.064 0.000 0.450 4 S N -3.645 112.034 115.700 -0.035 0.000 2.618 4 S HA 0.246 nan 4.470 nan 0.000 0.277 4 S C -1.618 172.742 174.600 -0.399 0.000 1.138 4 S CA -0.974 57.075 58.200 -0.252 0.000 0.844 4 S CB 2.824 65.939 63.200 -0.141 0.000 1.127 4 S HN -0.730 7.546 8.310 -0.019 0.022 0.474 5 F N 2.502 121.963 119.950 -0.815 0.000 2.680 5 F HA 0.111 nan 4.527 nan 0.000 0.315 5 F C -3.463 172.043 175.800 -0.490 0.000 1.099 5 F CA 0.830 58.381 58.000 -0.750 0.000 1.033 5 F CB 3.615 41.819 39.000 -1.328 0.000 1.285 5 F HN 0.543 8.519 8.300 -0.541 0.000 0.457 6 D N 5.750 125.571 120.400 -0.966 0.000 2.473 6 D HA 0.156 nan 4.640 nan 0.000 0.253 6 D C -1.065 174.772 176.300 -0.771 0.000 1.233 6 D CA -1.095 52.571 54.000 -0.557 0.000 0.908 6 D CB 1.798 42.395 40.800 -0.338 0.000 1.170 6 D HN -0.094 7.499 8.370 -1.294 0.000 0.558 7 A N 6.945 129.556 122.820 -0.348 0.000 2.084 7 A HA -0.357 nan 4.320 nan 0.000 0.221 7 A C 1.382 178.990 177.584 0.038 0.000 1.161 7 A CA 2.927 54.979 52.037 0.024 0.000 0.653 7 A CB 0.023 19.375 19.000 0.587 0.000 0.802 7 A HN 0.520 8.670 8.150 0.001 0.000 0.457 8 R N -3.001 117.472 120.500 -0.045 0.000 2.148 8 R HA -0.281 nan 4.340 nan 0.000 0.227 8 R C 3.109 179.342 176.300 -0.112 0.000 1.103 8 R CA 2.927 59.014 56.100 -0.020 0.000 0.983 8 R CB -0.053 30.226 30.300 -0.034 0.000 0.874 8 R HN -0.002 8.485 8.270 -0.081 -0.265 0.451 9 E N -1.137 118.909 120.200 -0.258 0.000 2.230 9 E HA -0.147 nan 4.350 nan 0.000 0.192 9 E C 2.177 178.550 176.600 -0.378 0.000 0.987 9 E CA 2.061 58.289 56.400 -0.287 0.000 0.841 9 E CB -0.148 29.362 29.700 -0.317 0.000 0.783 9 E HN 0.035 8.062 8.360 -0.334 0.133 0.481 10 Q N 1.770 121.213 119.800 -0.596 0.000 2.033 10 Q HA -0.130 nan 4.340 nan 0.000 0.196 10 Q C 1.293 176.864 176.000 -0.716 0.000 0.970 10 Q CA 2.829 58.119 55.803 -0.854 0.000 0.828 10 Q CB 0.946 28.780 28.738 -1.507 0.000 0.895 10 Q HN -0.596 7.193 8.270 -0.637 0.098 0.440 11 W N 0.102 121.334 121.300 -0.114 0.000 2.227 11 W HA 0.376 nan 4.660 nan 0.000 0.308 11 W C -0.794 175.687 176.519 -0.064 0.000 0.882 11 W CA -2.250 55.048 57.345 -0.077 0.000 1.707 11 W CB -1.341 28.083 29.460 -0.059 0.000 1.782 11 W HN -0.022 8.088 8.180 -0.116 0.000 0.385 12 P HA -0.182 nan 4.420 nan 0.000 0.223 12 P C 0.383 177.727 177.300 0.074 0.000 1.151 12 P CA 1.971 65.096 63.100 0.042 0.000 0.787 12 P CB -0.111 31.586 31.700 -0.005 0.000 0.788 13 Q N -1.679 118.183 119.800 0.104 0.000 2.403 13 Q HA -0.064 nan 4.340 nan 0.000 0.203 13 Q C -1.360 174.704 176.000 0.106 0.000 0.932 13 Q CA 0.157 56.032 55.803 0.120 0.000 0.945 13 Q CB -1.547 27.299 28.738 0.179 0.000 1.045 13 Q HN 0.530 8.824 8.270 0.112 0.043 0.511 14 c N 3.346 122.008 118.600 0.103 0.000 2.288 14 c HA 0.422 nan 4.570 nan 0.000 0.328 14 c C -1.044 173.080 174.090 0.058 0.000 1.071 14 c CA -2.340 54.025 56.329 0.061 0.000 1.594 14 c CB -0.337 42.190 42.510 0.029 0.000 1.700 14 c HN -0.455 7.683 8.230 0.136 0.174 0.436 15 P HA -0.198 nan 4.420 nan 0.000 0.222 15 P C 0.839 178.159 177.300 0.033 0.000 1.147 15 P CA 2.032 65.159 63.100 0.044 0.000 0.790 15 P CB 0.102 31.825 31.700 0.038 0.000 0.780 16 T N -1.591 112.966 114.554 0.005 0.000 2.897 16 T HA -0.197 nan 4.350 nan 0.000 0.271 16 T C 1.752 176.451 174.700 -0.002 0.000 1.084 16 T CA 2.468 64.553 62.100 -0.025 0.000 1.123 16 T CB -1.374 67.450 68.868 -0.073 0.000 0.865 16 T HN 0.337 8.532 8.240 -0.003 0.043 0.496 17 I N 0.829 121.420 120.570 0.035 0.000 2.546 17 I HA -0.358 nan 4.170 nan 0.000 0.255 17 I C 1.503 177.709 176.117 0.148 0.000 1.163 17 I CA 2.908 64.258 61.300 0.084 0.000 1.457 17 I CB -0.272 37.799 38.000 0.118 0.000 1.092 17 I HN -0.566 7.622 8.210 0.035 0.043 0.434 18 K N -2.358 118.125 120.400 0.139 0.000 2.262 18 K HA -0.110 nan 4.320 nan 0.000 0.200 18 K C 0.075 176.816 176.600 0.235 0.000 1.049 18 K CA 0.500 56.920 56.287 0.222 0.000 0.979 18 K CB 0.033 32.617 32.500 0.140 0.000 0.773 18 K HN -0.211 7.935 8.250 0.095 0.160 0.474 19 E N 1.514 121.775 120.200 0.101 0.000 2.465 19 E HA -0.228 nan 4.350 nan 0.000 0.260 19 E C -1.491 175.086 176.600 -0.038 0.000 0.980 19 E CA 0.396 56.817 56.400 0.035 0.000 0.927 19 E CB 0.295 29.992 29.700 -0.006 0.000 0.934 19 E HN -0.235 8.169 8.360 0.073 0.000 0.459 20 I N 3.214 123.751 120.570 -0.055 0.000 2.404 20 I HA 0.172 nan 4.170 nan 0.000 0.293 20 I C 0.329 176.424 176.117 -0.035 0.000 0.992 20 I CA -1.739 59.486 61.300 -0.126 0.000 1.149 20 I CB 1.450 39.359 38.000 -0.151 0.000 1.315 20 I HN 0.205 8.415 8.210 -0.001 0.000 0.446 21 R N 6.053 126.547 120.500 -0.010 0.000 2.944 21 R HA 0.237 nan 4.340 nan 0.000 0.233 21 R C -1.953 174.422 176.300 0.125 0.000 1.346 21 R CA -1.666 54.473 56.100 0.065 0.000 1.082 21 R CB 2.311 32.646 30.300 0.058 0.000 1.434 21 R HN -0.113 8.139 8.270 -0.030 0.000 0.510 22 D N -2.306 118.193 120.400 0.165 0.000 2.863 22 D HA 0.254 nan 4.640 nan 0.000 0.245 22 D C 1.107 177.373 176.300 -0.057 0.000 1.211 22 D CA -1.047 53.015 54.000 0.103 0.000 0.888 22 D CB 2.022 42.906 40.800 0.140 0.000 1.483 22 D HN 0.256 8.745 8.370 0.198 0.000 0.533 23 Q N 4.078 123.681 119.800 -0.330 0.000 2.425 23 Q HA 0.027 nan 4.340 nan 0.000 0.204 23 Q C 0.500 176.481 176.000 -0.031 0.000 0.933 23 Q CA -0.154 55.236 55.803 -0.688 0.000 0.939 23 Q CB 0.613 28.795 28.738 -0.927 0.000 1.044 23 Q HN 0.613 8.796 8.270 -0.145 0.000 0.513 24 G N 1.821 110.650 108.800 0.049 0.000 2.645 24 G HA2 -0.445 nan 3.960 nan 0.000 0.246 24 G HA3 -0.445 nan 3.960 nan 0.000 0.246 24 G C -0.445 174.426 174.900 -0.048 0.000 1.322 24 G CA 0.146 45.267 45.100 0.036 0.000 0.898 24 G HN 0.182 8.778 8.290 0.039 -0.283 0.573 25 S N 2.977 118.635 115.700 -0.070 0.000 3.513 25 S HA 0.096 nan 4.470 nan 0.000 0.209 25 S C -0.950 173.603 174.600 -0.078 0.000 1.446 25 S CA -0.348 57.794 58.200 -0.097 0.000 1.150 25 S CB -0.528 62.615 63.200 -0.094 0.000 1.266 25 S HN 0.026 8.294 8.310 -0.070 0.000 0.502 26 c N 1.359 119.920 118.600 -0.066 0.000 2.432 26 c HA 0.333 nan 4.570 nan 0.000 0.334 26 c C -0.112 173.947 174.090 -0.051 0.000 1.155 26 c CA -0.529 55.779 56.329 -0.035 0.000 1.335 26 c CB 2.441 44.958 42.510 0.012 0.000 1.964 26 c HN 0.094 8.203 8.230 -0.082 0.071 0.444 27 G N 5.944 114.741 108.800 -0.006 0.000 3.180 27 G HA2 0.017 nan 3.960 nan 0.000 0.252 27 G HA3 0.017 nan 3.960 nan 0.000 0.252 27 G C -0.960 173.970 174.900 0.050 0.000 0.871 27 G CA 0.143 45.261 45.100 0.030 0.000 1.979 27 G HN 0.489 8.698 8.290 0.006 0.086 0.624 28 S N -0.399 115.209 115.700 -0.153 0.000 2.605 28 S HA 0.091 nan 4.470 nan 0.000 0.217 28 S C 1.454 175.715 174.600 -0.567 0.000 0.958 28 S CA 0.639 58.605 58.200 -0.390 0.000 0.919 28 S CB 0.317 63.422 63.200 -0.157 0.000 0.780 28 S HN 0.320 8.439 8.310 -0.209 0.066 0.507 29 C N -0.316 118.750 119.300 -0.390 0.000 2.403 29 C HA -0.088 nan 4.460 nan 0.000 0.277 29 C C 1.623 176.515 174.990 -0.165 0.000 1.248 29 C CA 1.566 60.414 59.018 -0.283 0.000 1.762 29 C CB -1.962 25.619 27.740 -0.264 0.000 2.014 29 C HN 0.771 8.770 8.230 -0.246 0.083 0.486 30 W N 1.194 122.469 121.300 -0.043 0.000 2.374 30 W HA -0.283 nan 4.660 nan 0.000 0.288 30 W C 1.204 177.740 176.519 0.029 0.000 1.218 30 W CA 1.780 59.116 57.345 -0.015 0.000 1.245 30 W CB -1.342 28.101 29.460 -0.030 0.000 1.126 30 W HN -0.386 7.728 8.180 -0.077 0.020 0.545 31 A N 1.203 123.500 122.820 -0.871 0.000 1.970 31 A HA -0.188 nan 4.320 nan 0.000 0.216 31 A C 1.902 179.275 177.584 -0.352 0.000 1.170 31 A CA 2.608 54.188 52.037 -0.763 0.000 0.645 31 A CB -1.400 16.920 19.000 -1.133 0.000 0.816 31 A HN 0.389 7.457 8.150 -1.612 0.114 0.447 32 F N -0.565 119.098 119.950 -0.479 0.000 2.060 32 F HA -0.299 nan 4.527 nan 0.000 0.295 32 F C 2.104 177.741 175.800 -0.273 0.000 1.120 32 F CA 2.637 60.420 58.000 -0.360 0.000 1.205 32 F CB -0.622 38.182 39.000 -0.326 0.000 0.986 32 F HN 0.006 8.176 8.300 0.022 0.143 0.470 33 G N -1.515 107.276 108.800 -0.015 0.000 2.505 33 G HA2 -0.465 nan 3.960 nan 0.000 0.220 33 G HA3 -0.465 nan 3.960 nan 0.000 0.220 33 G C 0.636 175.506 174.900 -0.050 0.000 1.145 33 G CA 2.801 47.896 45.100 -0.009 0.000 0.761 33 G HN 0.360 8.660 8.290 0.015 0.000 0.571 34 A N 2.081 124.818 122.820 -0.137 0.000 1.842 34 A HA -0.216 nan 4.320 nan 0.000 0.217 34 A C 3.129 180.262 177.584 -0.752 0.000 1.206 34 A CA 2.693 54.413 52.037 -0.530 0.000 0.630 34 A CB -0.984 17.656 19.000 -0.599 0.000 0.839 34 A HN 0.202 8.403 8.150 -0.072 -0.094 0.447 35 V N -2.770 116.764 119.914 -0.633 0.000 2.720 35 V HA -0.343 nan 4.120 nan 0.000 0.256 35 V C 1.510 177.298 176.094 -0.510 0.000 1.082 35 V CA 2.930 64.849 62.300 -0.635 0.000 1.101 35 V CB -1.029 30.453 31.823 -0.568 0.000 0.693 35 V HN -0.006 7.861 8.190 -0.538 0.000 0.479 36 E N -0.154 119.804 120.200 -0.404 0.000 2.051 36 E HA -0.248 nan 4.350 nan 0.000 0.192 36 E C 2.586 179.051 176.600 -0.225 0.000 0.991 36 E CA 3.201 59.430 56.400 -0.285 0.000 0.799 36 E CB -0.373 29.210 29.700 -0.196 0.000 0.748 36 E HN 0.657 8.759 8.360 -0.384 0.028 0.449 37 A N 1.251 123.961 122.820 -0.183 0.000 1.872 37 A HA -0.166 nan 4.320 nan 0.000 0.214 37 A C 1.148 178.610 177.584 -0.202 0.000 1.187 37 A CA 2.499 54.486 52.037 -0.084 0.000 0.614 37 A CB -0.316 18.775 19.000 0.152 0.000 0.826 37 A HN -0.123 7.916 8.150 -0.184 0.000 0.442 38 I N -2.003 118.287 120.570 -0.467 0.000 2.194 38 I HA -0.673 nan 4.170 nan 0.000 0.246 38 I C 2.033 177.873 176.117 -0.462 0.000 1.093 38 I CA 4.121 64.993 61.300 -0.714 0.000 1.355 38 I CB -0.307 36.923 38.000 -1.283 0.000 1.046 38 I HN 0.275 8.130 8.210 -0.592 0.000 0.413 39 S N -1.706 113.755 115.700 -0.399 0.000 2.359 39 S HA -0.251 nan 4.470 nan 0.000 0.224 39 S C 1.882 176.347 174.600 -0.225 0.000 1.035 39 S CA 3.880 61.902 58.200 -0.297 0.000 1.018 39 S CB -0.290 62.748 63.200 -0.270 0.000 0.876 39 S HN 0.031 7.976 8.310 -0.425 0.111 0.448 40 D N 3.488 123.761 120.400 -0.211 0.000 2.088 40 D HA -0.201 nan 4.640 nan 0.000 0.191 40 D C 1.247 177.375 176.300 -0.286 0.000 0.992 40 D CA 2.768 56.645 54.000 -0.206 0.000 0.831 40 D CB -0.372 40.317 40.800 -0.184 0.000 0.973 40 D HN -0.476 7.692 8.370 -0.211 0.076 0.447 41 R N -2.249 118.060 120.500 -0.319 0.000 2.154 41 R HA -0.318 nan 4.340 nan 0.000 0.248 41 R C 2.284 178.386 176.300 -0.330 0.000 1.155 41 R CA 2.861 58.697 56.100 -0.440 0.000 0.979 41 R CB -0.185 29.942 30.300 -0.289 0.000 0.869 41 R HN -0.056 8.058 8.270 -0.259 0.000 0.452 42 I N 0.592 121.071 120.570 -0.152 0.000 2.133 42 I HA -0.410 nan 4.170 nan 0.000 0.238 42 I C 1.321 177.408 176.117 -0.050 0.000 1.074 42 I CA 3.763 65.053 61.300 -0.016 0.000 1.342 42 I CB -0.556 37.443 38.000 -0.002 0.000 1.053 42 I HN -0.538 7.538 8.210 -0.177 0.028 0.404 43 c N 0.831 119.373 118.600 -0.096 0.000 2.403 43 c HA -0.313 nan 4.570 nan 0.000 0.277 43 c C 2.556 176.572 174.090 -0.122 0.000 1.248 43 c CA 3.083 59.368 56.329 -0.073 0.000 1.762 43 c CB -2.301 40.165 42.510 -0.074 0.000 2.014 43 c HN 0.368 8.525 8.230 -0.122 0.000 0.486 44 I N 0.289 120.689 120.570 -0.283 0.000 2.193 44 I HA -0.495 nan 4.170 nan 0.000 0.240 44 I C 1.533 177.590 176.117 -0.099 0.000 1.084 44 I CA 3.432 64.493 61.300 -0.398 0.000 1.365 44 I CB -0.019 37.462 38.000 -0.865 0.000 1.064 44 I HN 0.216 8.122 8.210 -0.335 0.103 0.410 45 H N -3.306 115.717 119.070 -0.078 0.000 2.525 45 H HA 0.109 nan 4.556 nan 0.000 0.275 45 H C 2.239 177.583 175.328 0.026 0.000 0.984 45 H CA 0.303 56.349 56.048 -0.004 0.000 1.264 45 H CB -0.140 29.644 29.762 0.038 0.000 1.432 45 H HN -0.026 7.971 8.280 -0.278 0.115 0.549 46 T N 1.591 116.228 114.554 0.140 0.000 3.366 46 T HA 0.019 nan 4.350 nan 0.000 0.249 46 T C -0.077 174.682 174.700 0.099 0.000 1.028 46 T CA -0.683 61.488 62.100 0.118 0.000 0.938 46 T CB -0.737 68.202 68.868 0.118 0.000 1.046 46 T HN 0.141 8.300 8.240 0.086 0.133 0.587 47 N N -0.504 118.250 118.700 0.090 0.000 3.367 47 N HA -0.298 nan 4.740 nan 0.000 0.269 47 N C -1.649 173.880 175.510 0.031 0.000 1.861 47 N CA 0.382 53.479 53.050 0.078 0.000 1.994 47 N CB 1.072 39.629 38.487 0.116 0.000 0.686 47 N HN 0.193 8.494 8.380 0.104 0.141 0.502 48 A N 4.142 126.933 122.820 -0.048 0.000 3.288 48 A HA -0.161 nan 4.320 nan 0.000 0.278 48 A C -0.622 176.752 177.584 -0.350 0.000 2.092 48 A CA 1.487 53.448 52.037 -0.127 0.000 1.493 48 A CB -0.780 18.206 19.000 -0.023 0.000 0.876 48 A HN 0.457 8.601 8.150 -0.011 0.000 0.587 49 H N -0.603 118.505 119.070 0.063 0.000 3.651 49 H HA -0.034 nan 4.556 nan 0.000 0.269 49 H C -1.572 173.782 175.328 0.044 0.000 1.108 49 H CA 0.040 56.120 56.048 0.054 0.000 1.173 49 H CB 1.231 31.025 29.762 0.054 0.000 2.066 49 H HN 0.449 8.740 8.280 0.053 0.020 0.867 50 V N -0.922 119.075 119.914 0.137 0.000 2.445 50 V HA 0.260 nan 4.120 nan 0.000 0.283 50 V C -2.040 174.091 176.094 0.061 0.000 1.014 50 V CA -1.704 60.657 62.300 0.101 0.000 0.852 50 V CB 0.312 32.199 31.823 0.107 0.000 1.021 50 V HN -0.773 7.476 8.190 0.099 0.000 0.435 51 S N 6.232 121.961 115.700 0.048 0.000 2.585 51 S HA 0.227 nan 4.470 nan 0.000 0.277 51 S C -1.366 173.236 174.600 0.003 0.000 1.241 51 S CA -0.403 57.804 58.200 0.012 0.000 1.041 51 S CB 0.971 64.179 63.200 0.014 0.000 0.987 51 S HN 0.103 8.450 8.310 0.061 0.000 0.512 52 V N 3.711 123.593 119.914 -0.052 0.000 2.950 52 V HA 0.092 nan 4.120 nan 0.000 0.295 52 V C -2.255 173.749 176.094 -0.151 0.000 1.297 52 V CA 0.091 62.342 62.300 -0.082 0.000 0.962 52 V CB 3.255 34.993 31.823 -0.142 0.000 1.081 52 V HN 0.168 8.310 8.190 -0.080 0.000 0.432 53 E N 5.893 126.016 120.200 -0.128 0.000 2.044 53 E HA 0.317 nan 4.350 nan 0.000 0.282 53 E C -1.249 175.219 176.600 -0.219 0.000 1.031 53 E CA -1.157 55.142 56.400 -0.168 0.000 0.824 53 E CB 0.992 30.617 29.700 -0.125 0.000 1.076 53 E HN 0.215 8.529 8.360 -0.077 0.000 0.395 54 V N 5.200 124.940 119.914 -0.290 0.000 2.585 54 V HA -0.105 nan 4.120 nan 0.000 0.296 54 V C -0.523 175.397 176.094 -0.289 0.000 1.035 54 V CA -0.273 61.843 62.300 -0.307 0.000 1.084 54 V CB 0.197 31.788 31.823 -0.386 0.000 0.953 54 V HN 0.581 8.588 8.190 -0.304 0.000 0.483 55 S N 4.945 120.519 115.700 -0.210 0.000 2.457 55 S HA -0.119 nan 4.470 nan 0.000 0.294 55 S C 0.648 175.126 174.600 -0.203 0.000 1.201 55 S CA 0.432 58.532 58.200 -0.166 0.000 1.112 55 S CB 0.810 63.970 63.200 -0.066 0.000 1.018 55 S HN 0.492 8.698 8.310 -0.174 0.000 0.511 56 A N 8.560 131.181 122.820 -0.332 0.000 2.168 56 A HA -0.145 nan 4.320 nan 0.000 0.215 56 A C 1.655 179.195 177.584 -0.074 0.000 1.152 56 A CA 2.479 54.257 52.037 -0.431 0.000 0.716 56 A CB -0.423 17.907 19.000 -1.116 0.000 0.794 56 A HN 0.598 8.524 8.150 -0.373 0.000 0.465 57 E N -0.624 119.619 120.200 0.073 0.000 2.051 57 E HA -0.271 nan 4.350 nan 0.000 0.189 57 E C 1.636 178.289 176.600 0.088 0.000 0.979 57 E CA 3.018 59.510 56.400 0.154 0.000 0.803 57 E CB -0.010 29.772 29.700 0.136 0.000 0.761 57 E HN -0.434 7.881 8.360 0.020 0.056 0.451 58 D N 0.029 120.479 120.400 0.083 0.000 2.133 58 D HA -0.290 nan 4.640 nan 0.000 0.195 58 D C 2.417 178.850 176.300 0.223 0.000 0.997 58 D CA 3.425 57.521 54.000 0.159 0.000 0.840 58 D CB 0.022 40.923 40.800 0.168 0.000 0.947 58 D HN -0.016 8.384 8.370 0.050 0.000 0.452 59 L N -0.947 120.376 121.223 0.166 0.000 2.068 59 L HA -0.111 nan 4.340 nan 0.000 0.204 59 L C 1.618 178.537 176.870 0.081 0.000 1.076 59 L CA 2.985 57.951 54.840 0.209 0.000 0.753 59 L CB -0.113 42.006 42.059 0.100 0.000 0.910 59 L HN -0.838 7.423 8.230 0.068 0.010 0.439 60 L N -1.958 119.265 121.223 0.000 0.000 1.990 60 L HA -0.419 nan 4.340 nan 0.000 0.213 60 L C 1.902 178.840 176.870 0.113 0.000 1.072 60 L CA 3.335 58.187 54.840 0.020 0.000 0.755 60 L CB -0.581 41.511 42.059 0.055 0.000 0.889 60 L HN -0.257 7.960 8.230 -0.022 0.000 0.432 61 T N -5.269 109.331 114.554 0.077 0.000 3.035 61 T HA 0.015 nan 4.350 nan 0.000 0.259 61 T C 2.646 177.369 174.700 0.038 0.000 1.078 61 T CA 2.731 64.863 62.100 0.053 0.000 1.132 61 T CB -0.029 68.858 68.868 0.031 0.000 0.900 61 T HN 0.042 8.328 8.240 0.076 0.000 0.480 62 c N 1.560 120.191 118.600 0.051 0.000 2.926 62 c HA 0.345 nan 4.570 nan 0.000 0.272 62 c C 0.193 174.178 174.090 -0.175 0.000 1.249 62 c CA 0.760 57.121 56.329 0.054 0.000 1.691 62 c CB -1.857 40.799 42.510 0.242 0.000 1.983 62 c HN -0.235 8.046 8.230 0.085 0.000 0.615 63 c N 0.856 119.192 118.600 -0.440 0.000 2.667 63 c HA -0.021 nan 4.570 nan 0.000 0.287 63 c C -0.105 173.759 174.090 -0.377 0.000 1.256 63 c CA 1.563 57.360 56.329 -0.886 0.000 1.738 63 c CB 0.035 42.138 42.510 -0.678 0.000 2.113 63 c HN -0.287 7.806 8.230 -0.228 0.000 0.470 64 G N -2.546 106.149 108.800 -0.175 0.000 2.373 64 G HA2 -0.154 nan 3.960 nan 0.000 0.634 64 G HA3 -0.154 nan 3.960 nan 0.000 0.634 64 G C -1.221 173.631 174.900 -0.080 0.000 1.267 64 G CA -0.634 44.410 45.100 -0.093 0.000 1.008 64 G HN -0.370 7.850 8.290 -0.117 0.000 0.497 65 S N -1.301 114.367 115.700 -0.053 0.000 2.407 65 S HA -0.340 nan 4.470 nan 0.000 0.235 65 S C 0.902 175.466 174.600 -0.060 0.000 1.036 65 S CA 2.433 60.605 58.200 -0.046 0.000 1.013 65 S CB -0.229 62.951 63.200 -0.033 0.000 0.820 65 S HN 0.371 8.657 8.310 -0.041 0.000 0.476 66 M N 0.547 120.106 119.600 -0.069 0.000 2.088 66 M HA -0.191 nan 4.480 nan 0.000 0.256 66 M C 0.604 176.856 176.300 -0.082 0.000 1.071 66 M CA 2.363 57.623 55.300 -0.067 0.000 1.097 66 M CB 0.131 32.706 32.600 -0.042 0.000 1.315 66 M HN -0.375 7.849 8.290 -0.063 0.028 0.406 67 c N -4.372 114.148 118.600 -0.133 0.000 2.594 67 c HA 0.171 nan 4.570 nan 0.000 0.265 67 c C -0.190 173.657 174.090 -0.404 0.000 1.351 67 c CA -0.235 55.923 56.329 -0.285 0.000 1.744 67 c CB 0.144 42.461 42.510 -0.322 0.000 1.890 67 c HN -0.125 7.931 8.230 -0.141 0.090 0.551 68 G N 1.253 109.947 108.800 -0.177 0.000 2.785 68 G HA2 -0.282 nan 3.960 nan 0.000 0.218 68 G HA3 -0.282 nan 3.960 nan 0.000 0.218 68 G C -1.834 172.994 174.900 -0.120 0.000 1.251 68 G CA 0.395 45.418 45.100 -0.129 0.000 1.129 68 G HN -0.358 7.739 8.290 -0.122 0.119 0.573 69 D N 4.247 124.562 120.400 -0.140 0.000 2.755 69 D HA 0.364 nan 4.640 nan 0.000 0.257 69 D C 0.623 176.969 176.300 0.076 0.000 1.291 69 D CA -1.204 52.778 54.000 -0.029 0.000 0.836 69 D CB 0.107 40.884 40.800 -0.038 0.000 1.059 69 D HN -0.077 8.140 8.370 -0.255 0.000 0.486 70 G N 0.245 109.167 108.800 0.204 0.000 2.629 70 G HA2 -0.564 nan 3.960 nan 0.000 0.313 70 G HA3 -0.564 nan 3.960 nan 0.000 0.313 70 G C 0.607 175.707 174.900 0.334 0.000 1.217 70 G CA 1.495 46.787 45.100 0.319 0.000 0.994 70 G HN 0.035 8.428 8.290 0.170 0.000 0.549 71 c N 4.315 123.014 118.600 0.165 0.000 2.525 71 c HA 0.010 nan 4.570 nan 0.000 0.279 71 c C 1.360 175.498 174.090 0.079 0.000 1.437 71 c CA 0.625 57.018 56.329 0.107 0.000 1.704 71 c CB -2.200 40.331 42.510 0.034 0.000 1.672 71 c HN -0.159 8.140 8.230 0.115 0.000 0.582 72 N N -0.270 118.480 118.700 0.083 0.000 2.187 72 N HA 0.079 nan 4.740 nan 0.000 0.212 72 N C -0.628 174.883 175.510 0.002 0.000 1.152 72 N CA -0.213 52.851 53.050 0.023 0.000 0.872 72 N CB 1.424 39.909 38.487 -0.004 0.000 1.025 72 N HN -0.217 8.025 8.380 0.111 0.205 0.514 73 G N -2.728 106.110 108.800 0.062 0.000 2.453 73 G HA2 -0.115 nan 3.960 nan 0.000 0.665 73 G HA3 -0.115 nan 3.960 nan 0.000 0.665 73 G C -2.761 171.946 174.900 -0.322 0.000 1.411 73 G CA -0.081 44.986 45.100 -0.056 0.000 0.889 73 G HN -0.578 7.777 8.290 0.195 0.052 0.651 74 G N -1.737 106.589 108.800 -0.790 0.000 2.646 74 G HA2 0.570 nan 3.960 nan 0.000 0.291 74 G HA3 0.570 nan 3.960 nan 0.000 0.291 74 G C -2.680 171.442 174.900 -1.296 0.000 1.445 74 G CA -0.334 43.698 45.100 -1.780 0.000 0.814 74 G HN -0.524 7.510 8.290 -0.426 0.000 0.495 75 Y N -1.118 118.697 120.300 -0.808 0.000 2.477 75 Y HA 0.114 nan 4.550 nan 0.000 0.349 75 Y C -0.771 175.092 175.900 -0.061 0.000 0.977 75 Y CA -1.706 56.210 58.100 -0.306 0.000 1.214 75 Y CB -0.406 37.917 38.460 -0.227 0.000 1.124 75 Y HN 0.348 7.964 8.280 -0.919 0.112 0.521 76 P HA -0.334 nan 4.420 nan 0.000 0.216 76 P C -0.112 177.451 177.300 0.439 0.000 1.153 76 P CA 2.918 66.252 63.100 0.390 0.000 0.858 76 P CB -0.022 31.853 31.700 0.293 0.000 0.789 77 A N -4.512 118.499 122.820 0.319 0.000 1.917 77 A HA -0.239 nan 4.320 nan 0.000 0.219 77 A C 2.131 179.907 177.584 0.320 0.000 1.182 77 A CA 2.637 54.842 52.037 0.279 0.000 0.633 77 A CB -0.650 18.447 19.000 0.160 0.000 0.819 77 A HN 0.188 8.487 8.150 0.268 0.012 0.448 78 E N -3.525 116.832 120.200 0.262 0.000 2.481 78 E HA -0.105 nan 4.350 nan 0.000 0.195 78 E C 1.615 178.406 176.600 0.318 0.000 1.047 78 E CA 1.160 57.698 56.400 0.230 0.000 0.867 78 E CB -0.518 29.245 29.700 0.105 0.000 0.858 78 E HN -0.402 7.996 8.360 0.243 0.108 0.513 79 A N 0.446 123.495 122.820 0.382 0.000 1.855 79 A HA -0.136 nan 4.320 nan 0.000 0.213 79 A C 1.720 179.434 177.584 0.217 0.000 1.195 79 A CA 3.058 55.298 52.037 0.338 0.000 0.610 79 A CB -0.753 18.386 19.000 0.231 0.000 0.837 79 A HN -0.305 7.911 8.150 0.412 0.181 0.444 80 W N -2.684 118.767 121.300 0.252 0.000 2.338 80 W HA -0.433 nan 4.660 nan 0.000 0.304 80 W C 2.093 178.830 176.519 0.364 0.000 1.212 80 W CA 4.569 62.086 57.345 0.286 0.000 1.264 80 W CB -0.466 29.094 29.460 0.166 0.000 1.142 80 W HN -0.573 7.850 8.180 0.403 0.000 0.512 81 N N -1.339 117.648 118.700 0.479 0.000 2.244 81 N HA -0.338 nan 4.740 nan 0.000 0.183 81 N C 2.095 177.797 175.510 0.319 0.000 1.016 81 N CA 3.490 56.741 53.050 0.336 0.000 0.866 81 N CB -0.039 38.603 38.487 0.258 0.000 0.980 81 N HN -0.605 7.989 8.380 0.481 0.075 0.430 82 F N 1.369 121.437 119.950 0.197 0.000 2.259 82 F HA -0.211 nan 4.527 nan 0.000 0.298 82 F C 1.055 176.956 175.800 0.168 0.000 1.088 82 F CA 2.256 60.348 58.000 0.154 0.000 1.358 82 F CB 0.150 39.243 39.000 0.155 0.000 1.040 82 F HN -0.408 8.091 8.300 0.495 0.098 0.505 83 W N 0.121 121.373 121.300 -0.079 0.000 2.355 83 W HA -0.369 nan 4.660 nan 0.000 0.309 83 W C 2.275 178.713 176.519 -0.135 0.000 1.206 83 W CA 3.942 61.158 57.345 -0.215 0.000 1.284 83 W CB -0.196 29.172 29.460 -0.154 0.000 1.145 83 W HN 0.093 8.427 8.180 0.436 0.108 0.502 84 T N 2.023 116.497 114.554 -0.133 0.000 2.777 84 T HA -0.306 nan 4.350 nan 0.000 0.266 84 T C 1.342 175.954 174.700 -0.147 0.000 1.040 84 T CA 3.900 65.825 62.100 -0.291 0.000 1.141 84 T CB -0.363 68.439 68.868 -0.109 0.000 0.868 84 T HN -0.372 7.983 8.240 0.191 0.000 0.444 85 R N 0.828 121.292 120.500 -0.060 0.000 2.082 85 R HA -0.138 nan 4.340 nan 0.000 0.228 85 R C 1.606 177.873 176.300 -0.055 0.000 1.140 85 R CA 2.506 58.595 56.100 -0.018 0.000 0.920 85 R CB 0.400 30.758 30.300 0.096 0.000 0.828 85 R HN -0.342 7.746 8.270 0.004 0.184 0.430 86 K N -5.397 114.838 120.400 -0.275 0.000 2.399 86 K HA 0.168 nan 4.320 nan 0.000 0.196 86 K C -1.018 175.224 176.600 -0.596 0.000 1.103 86 K CA -0.860 55.227 56.287 -0.333 0.000 0.986 86 K CB 2.432 34.635 32.500 -0.495 0.000 0.952 86 K HN 0.134 7.999 8.250 -0.444 0.119 0.541 87 G N -1.637 106.723 108.800 -0.734 0.000 2.712 87 G HA2 -0.273 nan 3.960 nan 0.000 0.683 87 G HA3 -0.273 nan 3.960 nan 0.000 0.683 87 G C -1.673 172.917 174.900 -0.517 0.000 1.320 87 G CA -0.640 43.965 45.100 -0.824 0.000 0.847 87 G HN -0.580 7.236 8.290 -0.658 0.079 0.553 88 L N -1.017 120.058 121.223 -0.247 0.000 2.464 88 L HA 0.393 nan 4.340 nan 0.000 0.266 88 L C -0.021 176.804 176.870 -0.075 0.000 0.965 88 L CA -1.196 53.573 54.840 -0.119 0.000 0.833 88 L CB 3.955 45.982 42.059 -0.055 0.000 1.296 88 L HN 0.227 8.297 8.230 -0.188 0.047 0.405 89 V N -0.924 118.945 119.914 -0.074 0.000 3.441 89 V HA 0.524 nan 4.120 nan 0.000 0.300 89 V C 0.189 176.265 176.094 -0.031 0.000 1.062 89 V CA -2.227 60.060 62.300 -0.022 0.000 1.064 89 V CB 0.490 32.298 31.823 -0.025 0.000 1.197 89 V HN 0.023 8.423 8.190 -0.054 -0.242 0.451 90 S N 0.396 116.071 115.700 -0.041 0.000 2.608 90 S HA 0.445 nan 4.470 nan 0.000 0.261 90 S C -0.074 174.438 174.600 -0.147 0.000 1.314 90 S CA 0.858 58.992 58.200 -0.110 0.000 0.992 90 S CB 0.495 63.645 63.200 -0.084 0.000 0.935 90 S HN 0.340 9.003 8.310 -0.012 -0.360 0.564 91 G N -1.485 107.231 108.800 -0.140 0.000 1.873 91 G HA2 -0.083 nan 3.960 nan 0.000 0.199 91 G HA3 -0.083 nan 3.960 nan 0.000 0.199 91 G C -2.081 172.755 174.900 -0.108 0.000 1.821 91 G CA 0.234 45.264 45.100 -0.116 0.000 0.955 91 G HN 0.346 8.558 8.290 -0.131 0.000 0.616 92 G N 1.943 110.700 108.800 -0.073 0.000 2.509 92 G HA2 0.821 nan 3.960 nan 0.000 0.269 92 G HA3 0.821 nan 3.960 nan 0.000 0.269 92 G C -1.199 173.694 174.900 -0.012 0.000 1.416 92 G CA -2.035 43.029 45.100 -0.060 0.000 1.052 92 G HN 0.588 8.841 8.290 -0.061 0.000 0.542 93 L N -1.906 119.324 121.223 0.013 0.000 2.483 93 L HA -0.124 nan 4.340 nan 0.000 0.277 93 L C 0.690 177.649 176.870 0.149 0.000 1.248 93 L CA 0.680 55.576 54.840 0.093 0.000 0.825 93 L CB -0.215 41.896 42.059 0.087 0.000 1.096 93 L HN -0.237 7.988 8.230 -0.008 0.000 0.512 94 Y N 1.846 122.218 120.300 0.120 0.000 2.717 94 Y HA -0.416 nan 4.550 nan 0.000 0.330 94 Y C 0.302 176.200 175.900 -0.003 0.000 1.217 94 Y CA 1.497 59.646 58.100 0.081 0.000 1.506 94 Y CB 0.183 38.717 38.460 0.123 0.000 1.268 94 Y HN -0.080 8.442 8.280 0.404 0.000 0.561 95 E N 4.365 124.119 120.200 -0.743 0.000 2.660 95 E HA -0.469 nan 4.350 nan 0.000 0.260 95 E C -0.663 175.712 176.600 -0.374 0.000 1.122 95 E CA 1.371 57.307 56.400 -0.773 0.000 0.755 95 E CB -1.517 27.699 29.700 -0.807 0.000 1.345 95 E HN 0.850 8.793 8.360 -0.696 0.000 0.421 96 S N -1.794 113.780 115.700 -0.210 0.000 2.501 96 S HA -0.115 nan 4.470 nan 0.000 0.220 96 S C 0.163 174.837 174.600 0.123 0.000 0.997 96 S CA 1.507 59.716 58.200 0.014 0.000 0.919 96 S CB 0.947 64.160 63.200 0.022 0.000 0.778 96 S HN -0.419 7.712 8.310 -0.216 0.049 0.523 97 H N -2.218 116.831 119.070 -0.035 0.000 2.791 97 H HA -0.377 nan 4.556 nan 0.000 0.302 97 H C -1.834 173.509 175.328 0.025 0.000 1.198 97 H CA 0.837 56.879 56.048 -0.011 0.000 1.145 97 H CB -2.518 27.239 29.762 -0.007 0.000 1.385 97 H HN 0.342 8.355 8.280 -0.376 0.041 0.409 98 V N 0.623 120.582 119.914 0.075 0.000 2.326 98 V HA 0.194 nan 4.120 nan 0.000 0.281 98 V C -1.235 174.864 176.094 0.008 0.000 1.015 98 V CA -0.618 61.730 62.300 0.079 0.000 0.823 98 V CB 0.428 32.284 31.823 0.056 0.000 1.009 98 V HN -0.648 7.536 8.190 0.014 0.014 0.436 99 G N 5.567 114.368 108.800 0.002 0.000 2.566 99 G HA2 -0.265 nan 3.960 nan 0.000 0.599 99 G HA3 -0.265 nan 3.960 nan 0.000 0.599 99 G C -0.530 173.858 174.900 -0.852 0.000 1.292 99 G CA -0.413 44.459 45.100 -0.380 0.000 0.922 99 G HN -0.248 8.166 8.290 0.207 0.000 0.514 100 c N 1.731 119.781 118.600 -0.917 0.000 2.436 100 c HA -0.185 nan 4.570 nan 0.000 0.277 100 c C -0.402 173.559 174.090 -0.215 0.000 1.241 100 c CA 1.139 57.130 56.329 -0.564 0.000 1.721 100 c CB 0.288 42.668 42.510 -0.217 0.000 2.043 100 c HN 0.257 7.980 8.230 -0.732 0.067 0.472 101 R N -2.857 117.563 120.500 -0.133 0.000 2.521 101 R HA 0.560 nan 4.340 nan 0.000 0.295 101 R C -3.129 173.142 176.300 -0.049 0.000 1.183 101 R CA -2.861 53.201 56.100 -0.063 0.000 0.957 101 R CB 1.337 31.634 30.300 -0.006 0.000 1.171 101 R HN -0.324 7.859 8.270 -0.146 0.000 0.494 102 P HA 0.193 nan 4.420 nan 0.000 0.288 102 P C -0.693 176.653 177.300 0.076 0.000 1.267 102 P CA -1.165 61.928 63.100 -0.012 0.000 0.815 102 P CB 0.614 32.272 31.700 -0.070 0.000 0.989 103 Y N 5.550 125.848 120.300 -0.004 0.000 2.863 103 Y HA -0.356 nan 4.550 nan 0.000 0.359 103 Y C 0.089 176.092 175.900 0.172 0.000 1.312 103 Y CA 0.629 58.773 58.100 0.074 0.000 1.650 103 Y CB -0.188 38.343 38.460 0.119 0.000 1.201 103 Y HN -0.208 8.204 8.280 0.219 0.000 0.531 104 S N 5.334 120.993 115.700 -0.068 0.000 2.527 104 S HA -0.078 nan 4.470 nan 0.000 0.222 104 S C 0.203 174.764 174.600 -0.064 0.000 0.985 104 S CA 0.839 59.060 58.200 0.035 0.000 0.921 104 S CB 0.473 63.647 63.200 -0.043 0.000 0.772 104 S HN 0.575 9.158 8.310 -0.174 -0.378 0.529 105 I N 5.559 125.838 120.570 -0.485 0.000 2.363 105 I HA 0.143 nan 4.170 nan 0.000 0.292 105 I C -1.907 173.901 176.117 -0.514 0.000 1.075 105 I CA -2.411 58.570 61.300 -0.531 0.000 1.333 105 I CB -0.152 37.418 38.000 -0.718 0.000 1.415 105 I HN -0.536 7.098 8.210 -0.869 0.055 0.502 106 P HA 0.185 nan 4.420 nan 0.000 0.271 106 P C -2.044 175.006 177.300 -0.417 0.000 1.218 106 P CA -1.809 60.613 63.100 -1.129 0.000 0.780 106 P CB -0.440 30.639 31.700 -1.036 0.000 0.901 107 P HA 0.241 nan 4.420 nan 0.000 0.276 107 P C -1.118 176.159 177.300 -0.039 0.000 1.252 107 P CA -0.830 62.247 63.100 -0.040 0.000 0.802 107 P CB 0.970 32.697 31.700 0.045 0.000 1.035 108 c N -0.901 117.716 118.600 0.028 0.000 2.456 108 c HA 0.332 nan 4.570 nan 0.000 0.325 108 c C 0.919 175.026 174.090 0.029 0.000 1.217 108 c CA -1.848 54.496 56.329 0.025 0.000 1.687 108 c CB 2.615 45.144 42.510 0.032 0.000 2.270 108 c HN 0.289 8.570 8.230 0.085 0.000 0.499 109 E N 5.403 125.594 120.200 -0.015 0.000 2.441 109 E HA -0.165 nan 4.350 nan 0.000 0.210 109 E C 0.566 177.081 176.600 -0.142 0.000 1.306 109 E CA -0.170 56.179 56.400 -0.084 0.000 1.307 109 E CB -1.873 27.761 29.700 -0.110 0.000 1.297 109 E HN 0.597 8.948 8.360 -0.015 0.000 0.440 110 H N -1.835 117.262 119.070 0.045 0.000 2.437 110 H HA -0.439 nan 4.556 nan 0.000 0.296 110 H C 0.424 175.783 175.328 0.052 0.000 1.121 110 H CA 2.819 58.881 56.048 0.024 0.000 1.255 110 H CB -0.437 29.327 29.762 0.004 0.000 1.366 110 H HN -0.058 8.128 8.280 0.037 0.116 0.512 111 H N -5.200 113.738 119.070 -0.220 0.000 2.566 111 H HA 0.042 nan 4.556 nan 0.000 0.280 111 H C -0.657 174.665 175.328 -0.010 0.000 1.042 111 H CA -0.421 55.623 56.048 -0.006 0.000 1.168 111 H CB -1.268 28.473 29.762 -0.036 0.000 1.340 111 H HN -0.072 8.007 8.280 -0.284 0.031 0.597 112 V N -4.829 114.842 119.914 -0.405 0.000 3.203 112 V HA 0.226 nan 4.120 nan 0.000 0.305 112 V C -2.023 173.975 176.094 -0.161 0.000 1.361 112 V CA -2.313 59.791 62.300 -0.327 0.000 1.066 112 V CB 3.083 34.619 31.823 -0.479 0.000 1.085 112 V HN -0.212 7.705 8.190 -0.289 0.100 0.456 113 N N -0.978 117.653 118.700 -0.115 0.000 1.430 113 N HA -0.411 nan 4.740 nan 0.000 0.419 113 N C 0.331 175.811 175.510 -0.049 0.000 1.127 113 N CA 0.842 53.851 53.050 -0.068 0.000 0.768 113 N CB 0.266 38.716 38.487 -0.062 0.000 0.935 113 N HN 0.315 8.623 8.380 -0.120 0.000 0.566 114 G N -1.348 107.432 108.800 -0.033 0.000 3.042 114 G HA2 -0.041 nan 3.960 nan 0.000 0.212 114 G HA3 -0.041 nan 3.960 nan 0.000 0.212 114 G C -0.580 174.307 174.900 -0.021 0.000 1.166 114 G CA -0.683 44.403 45.100 -0.024 0.000 0.767 114 G HN 0.085 8.357 8.290 -0.030 0.000 0.546 115 S N -0.922 114.764 115.700 -0.023 0.000 2.470 115 S HA 0.022 nan 4.470 nan 0.000 0.225 115 S C 0.205 174.793 174.600 -0.019 0.000 1.006 115 S CA 0.156 58.344 58.200 -0.019 0.000 0.934 115 S CB -0.120 63.069 63.200 -0.017 0.000 0.778 115 S HN -0.334 7.909 8.310 -0.027 0.050 0.517 116 R N 2.300 122.786 120.500 -0.023 0.000 2.571 116 R HA 0.227 nan 4.340 nan 0.000 0.259 116 R C -2.381 173.907 176.300 -0.020 0.000 1.226 116 R CA -2.071 54.016 56.100 -0.022 0.000 1.157 116 R CB -1.191 29.093 30.300 -0.027 0.000 1.220 116 R HN -0.860 7.359 8.270 -0.028 0.035 0.605 117 P HA 0.161 nan 4.420 nan 0.000 0.271 117 P C -2.145 175.142 177.300 -0.021 0.000 1.216 117 P CA -0.932 62.156 63.100 -0.020 0.000 0.771 117 P CB -0.113 31.575 31.700 -0.020 0.000 0.864 118 P HA -0.080 nan 4.420 nan 0.000 0.266 118 P C -0.304 176.979 177.300 -0.027 0.000 1.195 118 P CA 0.028 63.114 63.100 -0.023 0.000 0.768 118 P CB 0.429 32.114 31.700 -0.025 0.000 0.838 119 c N 4.875 123.460 118.600 -0.025 0.000 2.305 119 c HA 0.055 nan 4.570 nan 0.000 0.378 119 c C -0.701 173.355 174.090 -0.056 0.000 1.047 119 c CA -0.192 56.118 56.329 -0.031 0.000 1.385 119 c CB -1.753 40.752 42.510 -0.008 0.000 1.825 119 c HN 0.111 8.329 8.230 -0.020 0.000 0.508 120 T N -0.113 114.408 114.554 -0.055 0.000 2.761 120 T HA 0.079 nan 4.350 nan 0.000 0.296 120 T C 0.658 175.313 174.700 -0.076 0.000 0.934 120 T CA -1.040 61.022 62.100 -0.063 0.000 1.091 120 T CB 0.774 69.611 68.868 -0.052 0.000 0.896 120 T HN -0.379 7.833 8.240 -0.047 0.000 0.515 121 G N 4.711 113.455 108.800 -0.094 0.000 2.690 121 G HA2 -0.067 nan 3.960 nan 0.000 0.294 121 G HA3 -0.067 nan 3.960 nan 0.000 0.294 121 G C -1.833 173.018 174.900 -0.082 0.000 0.793 121 G CA 0.378 45.415 45.100 -0.105 0.000 1.818 121 G HN 0.411 8.664 8.290 -0.096 -0.020 0.515 122 E N 4.070 124.227 120.200 -0.072 0.000 2.458 122 E HA 0.340 nan 4.350 nan 0.000 0.278 122 E C -0.979 175.586 176.600 -0.059 0.000 1.004 122 E CA -1.720 54.644 56.400 -0.060 0.000 0.823 122 E CB 3.782 33.451 29.700 -0.052 0.000 1.396 122 E HN -0.359 7.941 8.360 -0.074 0.016 0.463 123 G N 0.409 109.179 108.800 -0.050 0.000 2.325 123 G HA2 -0.156 nan 3.960 nan 0.000 0.285 123 G HA3 -0.156 nan 3.960 nan 0.000 0.285 123 G C -2.792 172.083 174.900 -0.041 0.000 1.303 123 G CA -0.475 44.594 45.100 -0.051 0.000 0.970 123 G HN -0.128 8.136 8.290 -0.045 0.000 0.490 124 D N -3.096 117.279 120.400 -0.042 0.000 2.559 124 D HA 0.074 nan 4.640 nan 0.000 0.250 124 D C -1.017 175.265 176.300 -0.030 0.000 1.135 124 D CA -0.924 53.058 54.000 -0.029 0.000 0.955 124 D CB 1.639 42.423 40.800 -0.026 0.000 1.442 124 D HN -0.049 8.290 8.370 -0.051 0.000 0.471 125 T N 0.989 115.536 114.554 -0.012 0.000 2.814 125 T HA 0.186 nan 4.350 nan 0.000 0.297 125 T C -1.501 173.188 174.700 -0.019 0.000 0.956 125 T CA -0.893 61.205 62.100 -0.004 0.000 1.123 125 T CB 0.143 69.028 68.868 0.028 0.000 0.902 125 T HN 0.034 8.271 8.240 -0.005 0.000 0.528 126 P HA -0.042 nan 4.420 nan 0.000 0.267 126 P C -1.866 175.419 177.300 -0.024 0.000 1.200 126 P CA -0.161 62.912 63.100 -0.045 0.000 0.772 126 P CB 0.599 32.255 31.700 -0.073 0.000 0.855 127 K N -0.339 120.045 120.400 -0.026 0.000 2.322 127 K HA 0.027 nan 4.320 nan 0.000 0.283 127 K C 0.011 176.598 176.600 -0.021 0.000 1.042 127 K CA -0.507 55.768 56.287 -0.019 0.000 0.958 127 K CB 0.397 32.885 32.500 -0.020 0.000 0.984 127 K HN -0.224 8.007 8.250 -0.032 0.000 0.473 128 c N 6.190 124.785 118.600 -0.010 0.000 2.625 128 c HA -0.106 nan 4.570 nan 0.000 0.398 128 c C -0.196 173.865 174.090 -0.047 0.000 1.405 128 c CA 0.384 56.708 56.329 -0.008 0.000 1.398 128 c CB -2.001 40.521 42.510 0.020 0.000 2.318 128 c HN 0.773 9.002 8.230 -0.002 0.000 0.623 129 S N 7.707 123.355 115.700 -0.086 0.000 2.466 129 S HA 0.056 nan 4.470 nan 0.000 0.313 129 S C -0.912 173.507 174.600 -0.302 0.000 1.078 129 S CA -0.753 57.362 58.200 -0.141 0.000 1.115 129 S CB 0.576 63.709 63.200 -0.113 0.000 1.006 129 S HN 0.082 8.349 8.310 -0.072 0.000 0.487 130 K N 8.177 128.355 120.400 -0.370 0.000 2.652 130 K HA -0.135 nan 4.320 nan 0.000 0.239 130 K C -1.451 174.611 176.600 -0.896 0.000 1.235 130 K CA 0.435 56.207 56.287 -0.858 0.000 1.191 130 K CB -1.288 31.016 32.500 -0.328 0.000 1.348 130 K HN 0.443 8.564 8.250 -0.214 0.000 0.239 131 I N -1.875 118.246 120.570 -0.748 0.000 2.731 131 I HA 0.073 nan 4.170 nan 0.000 0.289 131 I C -2.944 173.077 176.117 -0.159 0.000 1.399 131 I CA -1.156 59.952 61.300 -0.320 0.000 1.048 131 I CB 2.520 40.430 38.000 -0.151 0.000 1.345 131 I HN -0.172 7.564 8.210 -0.703 0.052 0.425 132 c N 7.743 126.346 118.600 0.005 0.000 2.656 132 c HA 0.129 nan 4.570 nan 0.000 0.391 132 c C -0.088 174.012 174.090 0.018 0.000 1.300 132 c CA -1.183 55.161 56.329 0.025 0.000 2.302 132 c CB 0.300 42.864 42.510 0.089 0.000 2.655 132 c HN 0.153 8.432 8.230 0.082 0.000 0.656 133 E N 0.770 120.971 120.200 0.001 0.000 2.404 133 E HA 0.139 nan 4.350 nan 0.000 0.261 133 E C -1.718 174.932 176.600 0.084 0.000 1.074 133 E CA -1.178 55.239 56.400 0.028 0.000 0.917 133 E CB 0.018 29.727 29.700 0.015 0.000 0.965 133 E HN 0.348 8.585 8.360 -0.044 0.097 0.433 134 P HA -0.022 nan 4.420 nan 0.000 0.271 134 P C -0.707 176.656 177.300 0.105 0.000 1.216 134 P CA 0.573 63.724 63.100 0.084 0.000 0.776 134 P CB 0.129 31.862 31.700 0.056 0.000 0.881 135 G N 2.551 111.415 108.800 0.107 0.000 2.561 135 G HA2 -0.261 nan 3.960 nan 0.000 0.203 135 G HA3 -0.261 nan 3.960 nan 0.000 0.203 135 G C -1.037 173.937 174.900 0.124 0.000 1.101 135 G CA -0.656 44.504 45.100 0.099 0.000 0.711 135 G HN 0.360 8.709 8.290 0.099 0.000 0.511 136 Y N 3.660 123.985 120.300 0.042 0.000 2.346 136 Y HA 0.003 nan 4.550 nan 0.000 0.330 136 Y C -1.341 174.586 175.900 0.045 0.000 1.178 136 Y CA 0.869 58.996 58.100 0.045 0.000 1.331 136 Y CB 0.852 39.345 38.460 0.055 0.000 1.253 136 Y HN -0.421 7.959 8.280 0.289 0.073 0.529 137 S N 6.630 122.165 115.700 -0.275 0.000 2.546 137 S HA 0.283 nan 4.470 nan 0.000 0.272 137 S C -2.350 172.039 174.600 -0.352 0.000 1.140 137 S CA -1.649 56.482 58.200 -0.115 0.000 0.920 137 S CB 1.413 64.567 63.200 -0.076 0.000 1.083 137 S HN -0.043 7.831 8.310 -0.727 0.000 0.476 138 P HA -0.037 nan 4.420 nan 0.000 0.275 138 P C -1.383 176.041 177.300 0.206 0.000 1.262 138 P CA 0.094 63.242 63.100 0.081 0.000 0.834 138 P CB 0.431 32.197 31.700 0.109 0.000 1.098 139 T N -5.800 108.854 114.554 0.166 0.000 2.914 139 T HA 0.076 nan 4.350 nan 0.000 0.313 139 T C 0.662 175.500 174.700 0.230 0.000 1.137 139 T CA -0.957 61.255 62.100 0.187 0.000 0.946 139 T CB 1.312 70.263 68.868 0.140 0.000 1.558 139 T HN -0.158 8.430 8.240 0.119 -0.277 0.565 140 Y N 2.728 123.075 120.300 0.079 0.000 2.153 140 Y HA -0.225 nan 4.550 nan 0.000 0.289 140 Y C 1.019 176.952 175.900 0.055 0.000 1.119 140 Y CA 3.476 61.608 58.100 0.054 0.000 1.116 140 Y CB 0.192 38.674 38.460 0.036 0.000 1.004 140 Y HN 0.138 8.597 8.280 0.297 0.000 0.501 141 K N -2.253 118.143 120.400 -0.006 0.000 2.103 141 K HA -0.432 nan 4.320 nan 0.000 0.207 141 K C 3.166 179.736 176.600 -0.051 0.000 1.048 141 K CA 3.436 59.672 56.287 -0.085 0.000 0.930 141 K CB -0.656 31.869 32.500 0.041 0.000 0.716 141 K HN -0.044 8.318 8.250 0.185 0.000 0.444 142 Q N -0.435 119.371 119.800 0.009 0.000 2.084 142 Q HA -0.264 nan 4.340 nan 0.000 0.202 142 Q C 1.319 177.315 176.000 -0.006 0.000 0.978 142 Q CA 2.601 58.414 55.803 0.017 0.000 0.844 142 Q CB -0.197 28.569 28.738 0.047 0.000 0.898 142 Q HN -0.471 7.817 8.270 0.048 0.010 0.426 143 D N -3.490 116.916 120.400 0.010 0.000 2.371 143 D HA -0.042 nan 4.640 nan 0.000 0.221 143 D C -1.027 175.236 176.300 -0.061 0.000 0.986 143 D CA 0.340 54.359 54.000 0.032 0.000 0.899 143 D CB 0.112 40.999 40.800 0.145 0.000 0.902 143 D HN -0.458 7.841 8.370 0.031 0.090 0.530 144 K N -0.895 119.387 120.400 -0.197 0.000 2.402 144 K HA -0.169 nan 4.320 nan 0.000 0.285 144 K C -0.301 176.118 176.600 -0.303 0.000 1.054 144 K CA 0.432 56.524 56.287 -0.325 0.000 1.001 144 K CB 0.011 32.174 32.500 -0.562 0.000 0.946 144 K HN -0.922 7.152 8.250 -0.197 0.057 0.473 145 H N 6.572 125.504 119.070 -0.231 0.000 2.489 145 H HA 0.152 nan 4.556 nan 0.000 0.322 145 H C -0.904 174.324 175.328 -0.167 0.000 1.091 145 H CA -0.946 55.090 56.048 -0.021 0.000 1.291 145 H CB 1.376 31.212 29.762 0.123 0.000 1.436 145 H HN 0.526 8.746 8.280 0.102 0.122 0.480 146 Y N 2.558 122.828 120.300 -0.049 0.000 2.352 146 Y HA 0.102 nan 4.550 nan 0.000 0.339 146 Y C -0.494 174.983 175.900 -0.704 0.000 0.992 146 Y CA -2.001 55.874 58.100 -0.375 0.000 1.100 146 Y CB 1.309 39.604 38.460 -0.276 0.000 1.192 146 Y HN 0.466 8.981 8.280 0.391 0.000 0.458 147 G N 2.037 109.880 108.800 -1.594 0.000 2.599 147 G HA2 0.092 nan 3.960 nan 0.000 0.264 147 G HA3 0.092 nan 3.960 nan 0.000 0.264 147 G C -1.570 172.941 174.900 -0.648 0.000 1.200 147 G CA -0.698 43.224 45.100 -1.963 0.000 0.896 147 G HN -0.053 7.009 8.290 -1.858 0.113 0.536 148 Y N 1.072 121.127 120.300 -0.408 0.000 2.396 148 Y HA 0.017 nan 4.550 nan 0.000 0.292 148 Y C -1.288 174.580 175.900 -0.053 0.000 1.128 148 Y CA 1.162 59.175 58.100 -0.145 0.000 1.194 148 Y CB 1.912 40.354 38.460 -0.030 0.000 1.124 148 Y HN 0.402 8.460 8.280 -0.192 0.106 0.543 149 N N -3.506 115.232 118.700 0.064 0.000 2.823 149 N HA 0.073 nan 4.740 nan 0.000 0.251 149 N C -1.950 173.702 175.510 0.236 0.000 1.392 149 N CA -0.520 52.584 53.050 0.090 0.000 0.864 149 N CB 2.247 40.824 38.487 0.151 0.000 1.481 149 N HN -0.660 7.838 8.380 0.196 0.000 0.508 150 S N -0.311 115.512 115.700 0.204 0.000 2.503 150 S HA 0.613 nan 4.470 nan 0.000 0.301 150 S C -1.062 173.621 174.600 0.138 0.000 1.087 150 S CA -0.782 57.516 58.200 0.164 0.000 1.042 150 S CB 1.212 64.556 63.200 0.240 0.000 1.043 150 S HN -0.126 8.278 8.310 0.157 0.000 0.489 151 Y N 0.642 120.935 120.300 -0.011 0.000 2.624 151 Y HA 0.260 nan 4.550 nan 0.000 0.334 151 Y C -2.362 173.474 175.900 -0.106 0.000 1.155 151 Y CA -1.801 56.275 58.100 -0.040 0.000 1.046 151 Y CB 1.642 40.094 38.460 -0.013 0.000 1.316 151 Y HN 0.631 8.585 8.280 -0.543 0.000 0.457 152 S N 0.569 116.379 115.700 0.184 0.000 2.508 152 S HA 0.478 nan 4.470 nan 0.000 0.284 152 S C -1.582 173.098 174.600 0.134 0.000 1.192 152 S CA -0.736 57.513 58.200 0.082 0.000 1.070 152 S CB 1.231 64.459 63.200 0.047 0.000 1.004 152 S HN 0.044 8.472 8.310 0.198 0.000 0.493 153 V N 3.898 123.855 119.914 0.072 0.000 2.509 153 V HA 0.112 nan 4.120 nan 0.000 0.284 153 V C -0.467 175.638 176.094 0.019 0.000 1.047 153 V CA -1.057 61.279 62.300 0.060 0.000 0.952 153 V CB 0.546 32.385 31.823 0.026 0.000 0.988 153 V HN 0.857 8.937 8.190 0.009 0.115 0.469 154 S N 3.994 119.703 115.700 0.015 0.000 2.564 154 S HA -0.246 nan 4.470 nan 0.000 0.263 154 S C -0.277 174.328 174.600 0.009 0.000 1.378 154 S CA 1.125 59.331 58.200 0.009 0.000 0.996 154 S CB 0.693 63.896 63.200 0.004 0.000 0.881 154 S HN 0.273 8.592 8.310 0.014 0.000 0.555 155 N N 1.015 119.724 118.700 0.015 0.000 3.034 155 N HA -0.008 nan 4.740 nan 0.000 0.265 155 N C -1.721 173.809 175.510 0.033 0.000 1.166 155 N CA -0.288 52.778 53.050 0.025 0.000 1.081 155 N CB -0.157 38.348 38.487 0.030 0.000 1.378 155 N HN 0.360 8.749 8.380 0.015 0.000 0.520 156 S N 3.554 119.276 115.700 0.037 0.000 2.652 156 S HA 0.187 nan 4.470 nan 0.000 0.273 156 S C -0.287 174.350 174.600 0.063 0.000 1.172 156 S CA -1.152 57.071 58.200 0.039 0.000 1.009 156 S CB 1.541 64.748 63.200 0.012 0.000 1.094 156 S HN -0.369 7.924 8.310 0.031 0.035 0.471 157 E N 9.682 129.939 120.200 0.095 0.000 2.086 157 E HA -0.512 nan 4.350 nan 0.000 0.205 157 E C 1.208 177.808 176.600 -0.001 0.000 1.027 157 E CA 4.087 60.566 56.400 0.133 0.000 0.830 157 E CB -0.104 29.589 29.700 -0.011 0.000 0.751 157 E HN 0.832 9.242 8.360 0.082 0.000 0.456 158 K N -2.915 117.442 120.400 -0.071 0.000 2.009 158 K HA -0.308 nan 4.320 nan 0.000 0.210 158 K C 2.455 179.004 176.600 -0.085 0.000 1.049 158 K CA 3.021 59.237 56.287 -0.118 0.000 0.929 158 K CB -0.462 31.988 32.500 -0.084 0.000 0.714 158 K HN -0.154 8.053 8.250 -0.045 0.017 0.440 159 D N -0.105 120.274 120.400 -0.034 0.000 2.104 159 D HA -0.259 nan 4.640 nan 0.000 0.194 159 D C 2.342 178.639 176.300 -0.004 0.000 0.994 159 D CA 3.571 57.561 54.000 -0.017 0.000 0.830 159 D CB -0.100 40.697 40.800 -0.006 0.000 0.959 159 D HN -0.748 7.609 8.370 -0.021 0.000 0.452 160 I N -0.178 120.398 120.570 0.011 0.000 2.208 160 I HA -0.629 nan 4.170 nan 0.000 0.245 160 I C 1.755 177.885 176.117 0.022 0.000 1.097 160 I CA 4.048 65.349 61.300 0.001 0.000 1.363 160 I CB -0.151 37.808 38.000 -0.067 0.000 1.051 160 I HN 0.106 8.333 8.210 0.027 0.000 0.413 161 M N -1.260 118.301 119.600 -0.066 0.000 2.108 161 M HA -0.483 nan 4.480 nan 0.000 0.261 161 M C 2.017 178.276 176.300 -0.070 0.000 1.066 161 M CA 4.289 59.342 55.300 -0.413 0.000 1.107 161 M CB -0.270 31.750 32.600 -0.968 0.000 1.356 161 M HN -0.077 8.190 8.290 -0.040 0.000 0.406 162 A N -3.357 119.448 122.820 -0.025 0.000 2.066 162 A HA -0.179 nan 4.320 nan 0.000 0.218 162 A C 2.077 179.747 177.584 0.143 0.000 1.157 162 A CA 2.910 54.991 52.037 0.074 0.000 0.670 162 A CB -1.046 17.967 19.000 0.021 0.000 0.804 162 A HN 0.063 8.083 8.150 -0.070 0.088 0.453 163 E N 0.000 120.275 120.200 0.124 0.000 2.051 163 E HA -0.159 nan 4.350 nan 0.000 0.189 163 E C 2.167 178.889 176.600 0.204 0.000 0.979 163 E CA 1.651 58.144 56.400 0.155 0.000 0.803 163 E CB -0.341 29.436 29.700 0.127 0.000 0.761 163 E HN -0.606 7.662 8.360 0.083 0.142 0.451 164 I N 0.087 120.792 120.570 0.225 0.000 2.179 164 I HA -0.500 nan 4.170 nan 0.000 0.242 164 I C 2.318 178.634 176.117 0.332 0.000 1.088 164 I CA 4.251 65.731 61.300 0.300 0.000 1.357 164 I CB 0.031 38.283 38.000 0.421 0.000 1.051 164 I HN -0.306 8.020 8.210 0.193 0.000 0.409 165 Y N 0.481 120.864 120.300 0.138 0.000 2.145 165 Y HA -0.406 nan 4.550 nan 0.000 0.286 165 Y C 1.030 177.104 175.900 0.291 0.000 1.145 165 Y CA 3.727 61.843 58.100 0.028 0.000 1.148 165 Y CB 0.215 38.661 38.460 -0.024 0.000 0.981 165 Y HN -0.059 8.449 8.280 0.381 0.000 0.507 166 K N -4.482 116.154 120.400 0.393 0.000 2.103 166 K HA -0.177 nan 4.320 nan 0.000 0.204 166 K C 1.110 177.902 176.600 0.319 0.000 1.052 166 K CA 2.264 58.749 56.287 0.330 0.000 0.945 166 K CB 0.672 33.319 32.500 0.246 0.000 0.722 166 K HN -0.530 7.949 8.250 0.383 0.000 0.443 167 N N -5.082 113.797 118.700 0.298 0.000 2.143 167 N HA 0.158 nan 4.740 nan 0.000 0.222 167 N C -0.859 174.658 175.510 0.011 0.000 1.264 167 N CA 0.294 53.523 53.050 0.299 0.000 0.897 167 N CB 3.151 41.855 38.487 0.363 0.000 1.092 167 N HN -0.100 8.345 8.380 0.284 0.105 0.516 168 G N 0.646 109.453 108.800 0.012 0.000 2.631 168 G HA2 -0.219 nan 3.960 nan 0.000 0.504 168 G HA3 -0.219 nan 3.960 nan 0.000 0.504 168 G C -3.059 171.868 174.900 0.046 0.000 1.306 168 G CA -0.701 44.289 45.100 -0.183 0.000 0.897 168 G HN -0.354 7.952 8.290 0.233 0.124 0.520 169 P HA -0.002 nan 4.420 nan 0.000 0.267 169 P C -1.328 175.995 177.300 0.039 0.000 1.195 169 P CA 0.709 63.865 63.100 0.094 0.000 0.773 169 P CB 0.028 31.770 31.700 0.069 0.000 0.837 170 V N -5.895 114.032 119.914 0.022 0.000 3.158 170 V HA 0.882 nan 4.120 nan 0.000 0.311 170 V C -1.870 174.213 176.094 -0.017 0.000 1.181 170 V CA -3.078 59.183 62.300 -0.065 0.000 1.054 170 V CB 3.787 35.539 31.823 -0.117 0.000 1.085 170 V HN 0.018 8.234 8.190 0.043 0.000 0.446 171 E N 0.053 120.228 120.200 -0.041 0.000 2.176 171 E HA 0.600 nan 4.350 nan 0.000 0.267 171 E C -1.335 175.259 176.600 -0.010 0.000 0.893 171 E CA -2.040 54.402 56.400 0.070 0.000 0.761 171 E CB 3.788 33.692 29.700 0.340 0.000 1.133 171 E HN 0.123 8.357 8.360 -0.211 0.000 0.409 172 G N 3.685 112.479 108.800 -0.009 0.000 3.209 172 G HA2 0.696 nan 3.960 nan 0.000 0.236 172 G HA3 0.696 nan 3.960 nan 0.000 0.236 172 G C -2.979 171.966 174.900 0.074 0.000 1.329 172 G CA -1.857 43.233 45.100 -0.017 0.000 1.015 172 G HN 0.492 8.666 8.290 0.004 0.118 0.571 173 A N -2.267 120.628 122.820 0.125 0.000 2.610 173 A HA 0.997 nan 4.320 nan 0.000 0.291 173 A C -2.702 175.119 177.584 0.395 0.000 1.086 173 A CA -0.208 51.980 52.037 0.251 0.000 0.677 173 A CB 3.215 22.295 19.000 0.134 0.000 1.278 173 A HN -0.145 8.056 8.150 0.085 0.000 0.414 174 F N -5.906 114.045 119.950 0.001 0.000 2.725 174 F HA 0.431 nan 4.527 nan 0.000 0.309 174 F C -2.451 173.318 175.800 -0.052 0.000 1.132 174 F CA -1.848 56.146 58.000 -0.010 0.000 0.957 174 F CB 1.468 40.472 39.000 0.007 0.000 1.286 174 F HN 0.290 8.768 8.300 0.296 0.000 0.440 175 S N 1.069 116.649 115.700 -0.199 0.000 2.481 175 S HA 0.279 nan 4.470 nan 0.000 0.276 175 S C 0.120 174.403 174.600 -0.528 0.000 1.247 175 S CA 0.792 58.776 58.200 -0.361 0.000 1.053 175 S CB 0.224 63.292 63.200 -0.219 0.000 0.925 175 S HN -0.049 8.279 8.310 0.030 0.000 0.491 176 V N 7.520 127.036 119.914 -0.662 0.000 2.385 176 V HA 0.116 nan 4.120 nan 0.000 0.269 176 V C -1.229 174.616 176.094 -0.415 0.000 1.043 176 V CA -0.487 61.476 62.300 -0.562 0.000 0.906 176 V CB -0.161 31.380 31.823 -0.469 0.000 0.995 176 V HN 0.655 8.493 8.190 -0.588 0.000 0.467 177 Y N 6.022 126.196 120.300 -0.210 0.000 2.453 177 Y HA 0.233 nan 4.550 nan 0.000 0.326 177 Y C 1.080 176.973 175.900 -0.012 0.000 1.186 177 Y CA -0.983 57.011 58.100 -0.178 0.000 1.200 177 Y CB 2.366 40.538 38.460 -0.481 0.000 1.247 177 Y HN 0.069 8.421 8.280 0.119 0.000 0.482 178 S N 1.956 117.752 115.700 0.159 0.000 2.420 178 S HA -0.424 nan 4.470 nan 0.000 0.237 178 S C 1.082 175.806 174.600 0.206 0.000 1.023 178 S CA 3.384 61.667 58.200 0.139 0.000 0.991 178 S CB -0.055 63.208 63.200 0.103 0.000 0.792 178 S HN 0.518 8.903 8.310 0.149 0.014 0.488 179 D N -0.540 120.035 120.400 0.292 0.000 2.224 179 D HA -0.241 nan 4.640 nan 0.000 0.205 179 D C 1.611 178.116 176.300 0.343 0.000 0.965 179 D CA 1.777 55.974 54.000 0.329 0.000 0.852 179 D CB -0.589 40.459 40.800 0.414 0.000 0.947 179 D HN -0.383 8.151 8.370 0.330 0.034 0.494 180 F N 2.038 122.059 119.950 0.118 0.000 2.186 180 F HA -0.278 nan 4.527 nan 0.000 0.299 180 F C 1.120 177.049 175.800 0.216 0.000 1.090 180 F CA 3.234 61.173 58.000 -0.101 0.000 1.307 180 F CB 0.268 39.079 39.000 -0.315 0.000 1.019 180 F HN -0.491 8.038 8.300 0.426 0.027 0.489 181 L N -3.006 118.404 121.223 0.312 0.000 2.349 181 L HA -0.314 nan 4.340 nan 0.000 0.220 181 L C 1.372 178.457 176.870 0.357 0.000 1.130 181 L CA 2.646 57.692 54.840 0.344 0.000 0.791 181 L CB -0.474 41.666 42.059 0.136 0.000 0.918 181 L HN -0.460 7.966 8.230 0.328 0.000 0.444 182 L N -4.020 117.314 121.223 0.186 0.000 2.685 182 L HA -0.056 nan 4.340 nan 0.000 0.233 182 L C -1.044 175.815 176.870 -0.018 0.000 1.173 182 L CA -1.178 53.713 54.840 0.086 0.000 0.961 182 L CB -0.892 41.221 42.059 0.089 0.000 1.217 182 L HN -0.677 7.497 8.230 0.188 0.169 0.478 183 Y N -0.090 120.052 120.300 -0.264 0.000 2.511 183 Y HA -0.372 nan 4.550 nan 0.000 0.332 183 Y C -1.840 173.733 175.900 -0.546 0.000 1.177 183 Y CA 1.820 59.681 58.100 -0.397 0.000 1.422 183 Y CB 0.969 39.085 38.460 -0.574 0.000 1.271 183 Y HN -0.043 8.078 8.280 0.022 0.171 0.550 184 K N 5.092 124.897 120.400 -0.992 0.000 2.412 184 K HA 0.135 nan 4.320 nan 0.000 0.201 184 K C -1.162 174.884 176.600 -0.923 0.000 1.275 184 K CA -0.239 55.589 56.287 -0.765 0.000 0.910 184 K CB 2.008 34.263 32.500 -0.407 0.000 1.346 184 K HN -0.218 7.459 8.250 -0.955 0.000 0.490 185 S N -4.052 111.032 115.700 -1.027 0.000 2.611 185 S HA 0.214 nan 4.470 nan 0.000 0.268 185 S C -1.928 172.473 174.600 -0.332 0.000 1.156 185 S CA -0.253 57.603 58.200 -0.573 0.000 0.817 185 S CB 2.903 65.942 63.200 -0.269 0.000 1.122 185 S HN -0.603 7.131 8.310 -0.960 0.000 0.466 186 G N -0.817 107.945 108.800 -0.064 0.000 2.508 186 G HA2 -0.294 nan 3.960 nan 0.000 0.220 186 G HA3 -0.294 nan 3.960 nan 0.000 0.220 186 G C -2.519 172.492 174.900 0.184 0.000 1.287 186 G CA -0.492 44.627 45.100 0.031 0.000 0.916 186 G HN -0.123 8.143 8.290 -0.041 0.000 0.574 187 V N 2.712 122.736 119.914 0.184 0.000 2.313 187 V HA 0.427 nan 4.120 nan 0.000 0.278 187 V C -0.828 175.475 176.094 0.348 0.000 1.017 187 V CA -1.567 60.878 62.300 0.242 0.000 0.823 187 V CB -0.203 31.708 31.823 0.146 0.000 1.010 187 V HN -0.182 8.002 8.190 0.126 0.081 0.443 188 Y N 8.350 128.886 120.300 0.393 0.000 2.620 188 Y HA -0.186 nan 4.550 nan 0.000 0.330 188 Y C -2.400 173.680 175.900 0.300 0.000 1.186 188 Y CA 0.196 58.549 58.100 0.422 0.000 1.467 188 Y CB 0.873 39.630 38.460 0.494 0.000 1.262 188 Y HN 0.702 9.281 8.280 0.655 0.094 0.550 189 Q N 6.661 126.171 119.800 -0.483 0.000 2.269 189 Q HA 0.089 nan 4.340 nan 0.000 0.263 189 Q C -2.103 173.636 176.000 -0.435 0.000 0.983 189 Q CA -2.284 53.191 55.803 -0.548 0.000 0.777 189 Q CB 3.771 32.338 28.738 -0.284 0.000 1.273 189 Q HN 0.187 8.381 8.270 -0.127 0.000 0.440 190 H N 5.267 124.104 119.070 -0.388 0.000 3.107 190 H HA -0.144 nan 4.556 nan 0.000 0.301 190 H C -0.989 174.330 175.328 -0.015 0.000 0.981 190 H CA 1.763 57.754 56.048 -0.094 0.000 1.443 190 H CB 0.019 29.694 29.762 -0.145 0.000 1.479 190 H HN 0.596 9.020 8.280 0.241 0.000 0.564 191 V N 8.676 128.598 119.914 0.014 0.000 2.635 191 V HA 0.084 nan 4.120 nan 0.000 0.233 191 V C 0.156 176.144 176.094 -0.177 0.000 1.097 191 V CA 2.329 64.554 62.300 -0.124 0.000 1.134 191 V CB 1.085 32.947 31.823 0.064 0.000 0.841 191 V HN 0.423 9.267 8.190 0.419 -0.402 0.496 192 T N -2.362 112.278 114.554 0.142 0.000 2.724 192 T HA 0.341 nan 4.350 nan 0.000 0.274 192 T C -1.745 173.216 174.700 0.435 0.000 0.984 192 T CA -1.946 60.282 62.100 0.213 0.000 1.024 192 T CB 2.411 71.369 68.868 0.151 0.000 1.320 192 T HN -0.763 7.778 8.240 0.274 -0.137 0.555 193 G N -0.878 108.113 108.800 0.318 0.000 2.576 193 G HA2 -0.257 nan 3.960 nan 0.000 0.686 193 G HA3 -0.257 nan 3.960 nan 0.000 0.686 193 G C -2.350 172.748 174.900 0.329 0.000 1.242 193 G CA -0.928 44.353 45.100 0.301 0.000 0.819 193 G HN -0.431 8.000 8.290 0.235 0.000 0.655 194 E N -0.008 120.315 120.200 0.205 0.000 2.349 194 E HA 0.062 nan 4.350 nan 0.000 0.265 194 E C 0.017 176.620 176.600 0.004 0.000 1.064 194 E CA -1.315 55.162 56.400 0.130 0.000 0.886 194 E CB 1.224 30.952 29.700 0.047 0.000 1.036 194 E HN -0.161 8.292 8.360 0.155 0.000 0.413 195 M N 3.930 123.444 119.600 -0.144 0.000 3.042 195 M HA -0.068 nan 4.480 nan 0.000 0.283 195 M C -0.199 175.896 176.300 -0.342 0.000 1.473 195 M CA -1.297 53.692 55.300 -0.518 0.000 1.583 195 M CB -1.950 30.411 32.600 -0.399 0.000 1.221 195 M HN 0.502 8.771 8.290 -0.034 0.000 0.518 196 M N 1.930 121.345 119.600 -0.308 0.000 2.110 196 M HA -0.340 nan 4.480 nan 0.000 0.257 196 M C 0.528 176.697 176.300 -0.219 0.000 1.071 196 M CA 2.285 57.457 55.300 -0.214 0.000 1.096 196 M CB -0.054 32.434 32.600 -0.186 0.000 1.300 196 M HN 0.045 8.105 8.290 -0.336 0.028 0.411 197 G N -6.714 101.920 108.800 -0.276 0.000 2.335 197 G HA2 0.099 nan 3.960 nan 0.000 0.291 197 G HA3 0.099 nan 3.960 nan 0.000 0.291 197 G C -2.871 171.876 174.900 -0.256 0.000 1.261 197 G CA -0.144 44.820 45.100 -0.226 0.000 0.871 197 G HN -0.628 7.449 8.290 -0.355 0.000 0.491 198 G N -1.693 106.997 108.800 -0.184 0.000 2.368 198 G HA2 0.594 nan 3.960 nan 0.000 0.320 198 G HA3 0.594 nan 3.960 nan 0.000 0.320 198 G C -3.023 171.813 174.900 -0.108 0.000 1.158 198 G CA -1.344 43.648 45.100 -0.178 0.000 0.912 198 G HN 0.068 8.271 8.290 -0.145 0.000 0.456 199 H N 4.063 122.943 119.070 -0.317 0.000 2.600 199 H HA 0.359 nan 4.556 nan 0.000 0.357 199 H C -1.840 173.491 175.328 0.005 0.000 1.106 199 H CA -1.985 53.951 56.048 -0.187 0.000 1.193 199 H CB 4.006 33.606 29.762 -0.271 0.000 1.594 199 H HN 0.611 8.686 8.280 -0.342 0.000 0.526 200 A N 5.535 128.138 122.820 -0.362 0.000 2.304 200 A HA 0.541 nan 4.320 nan 0.000 0.271 200 A C -1.505 175.990 177.584 -0.148 0.000 1.091 200 A CA -0.496 51.464 52.037 -0.130 0.000 0.812 200 A CB 1.352 20.333 19.000 -0.031 0.000 1.056 200 A HN -0.058 7.799 8.150 -0.489 0.000 0.489 201 I N -6.337 114.259 120.570 0.044 0.000 3.279 201 I HA 0.532 nan 4.170 nan 0.000 0.315 201 I C -1.934 174.195 176.117 0.020 0.000 1.225 201 I CA -2.418 58.912 61.300 0.050 0.000 0.947 201 I CB 3.289 41.348 38.000 0.099 0.000 1.293 201 I HN 0.420 8.578 8.210 0.073 0.096 0.468 202 R N 0.760 121.258 120.500 -0.004 0.000 2.435 202 R HA 0.489 nan 4.340 nan 0.000 0.308 202 R C -1.686 174.610 176.300 -0.007 0.000 0.975 202 R CA -1.193 54.909 56.100 0.003 0.000 0.867 202 R CB 2.319 32.618 30.300 -0.002 0.000 1.171 202 R HN 0.046 8.309 8.270 -0.012 0.000 0.470 203 I N 6.775 127.338 120.570 -0.012 0.000 2.325 203 I HA 0.297 nan 4.170 nan 0.000 0.291 203 I C -0.513 175.693 176.117 0.150 0.000 1.019 203 I CA 0.374 61.688 61.300 0.023 0.000 1.302 203 I CB 0.255 38.189 38.000 -0.110 0.000 1.401 203 I HN 0.559 8.754 8.210 -0.026 0.000 0.485 204 L N 1.458 122.826 121.223 0.240 0.000 2.817 204 L HA 0.631 nan 4.340 nan 0.000 0.248 204 L C -0.934 176.211 176.870 0.459 0.000 1.133 204 L CA -0.751 54.282 54.840 0.322 0.000 0.935 204 L CB 1.880 44.099 42.059 0.267 0.000 1.266 204 L HN 0.392 8.761 8.230 0.231 0.000 0.535 205 G N -2.310 106.795 108.800 0.507 0.000 2.554 205 G HA2 0.502 nan 3.960 nan 0.000 0.306 205 G HA3 0.502 nan 3.960 nan 0.000 0.306 205 G C -2.846 172.475 174.900 0.701 0.000 1.320 205 G CA 0.498 45.942 45.100 0.574 0.000 0.800 205 G HN -0.649 7.923 8.290 0.471 0.000 0.481 206 W N -2.789 118.658 121.300 0.246 0.000 2.874 206 W HA 0.739 nan 4.660 nan 0.000 0.403 206 W C -2.203 174.045 176.519 -0.450 0.000 1.144 206 W CA -1.128 56.137 57.345 -0.133 0.000 1.175 206 W CB 2.000 31.323 29.460 -0.229 0.000 1.483 206 W HN 0.814 8.968 8.180 -0.044 0.000 0.591 207 G N -3.851 104.567 108.800 -0.636 0.000 2.336 207 G HA2 0.127 nan 3.960 nan 0.000 0.286 207 G HA3 0.127 nan 3.960 nan 0.000 0.286 207 G C -2.878 171.663 174.900 -0.598 0.000 1.269 207 G CA 0.385 45.121 45.100 -0.606 0.000 0.873 207 G HN -0.291 7.611 8.290 -0.647 0.000 0.494 208 V N 0.020 119.849 119.914 -0.141 0.000 2.525 208 V HA 0.270 nan 4.120 nan 0.000 0.299 208 V C -1.636 174.619 176.094 0.268 0.000 1.034 208 V CA -0.910 61.434 62.300 0.073 0.000 0.863 208 V CB 2.615 34.457 31.823 0.031 0.000 0.999 208 V HN 0.353 8.521 8.190 -0.037 0.000 0.423 209 E N 8.662 129.079 120.200 0.363 0.000 2.121 209 E HA 0.273 nan 4.350 nan 0.000 0.255 209 E C -1.161 175.512 176.600 0.122 0.000 0.906 209 E CA -1.722 54.811 56.400 0.221 0.000 0.745 209 E CB 1.356 31.133 29.700 0.128 0.000 1.155 209 E HN 0.608 9.132 8.360 0.428 0.093 0.424 210 N N 4.809 123.559 118.700 0.083 0.000 2.573 210 N HA -0.380 nan 4.740 nan 0.000 0.280 210 N C 0.316 175.854 175.510 0.047 0.000 1.187 210 N CA 0.153 53.234 53.050 0.051 0.000 0.717 210 N CB -1.388 37.121 38.487 0.036 0.000 0.899 210 N HN 0.663 9.095 8.380 0.086 0.000 0.546 211 G N -4.851 103.974 108.800 0.041 0.000 2.186 211 G HA2 -0.335 nan 3.960 nan 0.000 0.266 211 G HA3 -0.335 nan 3.960 nan 0.000 0.266 211 G C -1.111 173.809 174.900 0.033 0.000 0.982 211 G CA 0.856 45.973 45.100 0.028 0.000 0.670 211 G HN 0.358 8.673 8.290 0.042 0.000 0.533 212 T N 3.122 117.715 114.554 0.064 0.000 2.893 212 T HA 0.338 nan 4.350 nan 0.000 0.324 212 T C -2.236 172.538 174.700 0.125 0.000 1.082 212 T CA -2.524 59.623 62.100 0.077 0.000 0.983 212 T CB 0.895 69.815 68.868 0.087 0.000 1.005 212 T HN -0.706 7.398 8.240 0.084 0.187 0.475 213 P HA 0.236 nan 4.420 nan 0.000 0.269 213 P C -1.459 175.863 177.300 0.037 0.000 1.209 213 P CA -0.152 62.926 63.100 -0.036 0.000 0.776 213 P CB 0.116 31.741 31.700 -0.125 0.000 0.876 214 Y N -2.626 117.614 120.300 -0.099 0.000 2.744 214 Y HA 0.607 nan 4.550 nan 0.000 0.330 214 Y C -2.418 173.439 175.900 -0.073 0.000 1.263 214 Y CA -1.717 56.358 58.100 -0.042 0.000 1.065 214 Y CB 2.693 41.218 38.460 0.108 0.000 1.306 214 Y HN 0.676 8.700 8.280 -0.426 0.000 0.459 215 W N -2.470 119.109 121.300 0.467 0.000 2.656 215 W HA 0.304 nan 4.660 nan 0.000 0.327 215 W C -1.647 175.148 176.519 0.460 0.000 1.041 215 W CA -1.821 55.734 57.345 0.350 0.000 1.229 215 W CB 3.569 33.148 29.460 0.199 0.000 1.397 215 W HN 0.139 8.763 8.180 0.741 0.000 0.479 216 L N 5.597 127.211 121.223 0.652 0.000 2.268 216 L HA 0.539 nan 4.340 nan 0.000 0.289 216 L C -2.069 174.923 176.870 0.204 0.000 1.064 216 L CA -0.497 54.594 54.840 0.418 0.000 0.824 216 L CB 0.157 42.448 42.059 0.386 0.000 1.202 216 L HN 0.668 9.164 8.230 0.676 0.139 0.433 217 V N 6.122 125.977 119.914 -0.098 0.000 2.864 217 V HA 0.798 nan 4.120 nan 0.000 0.314 217 V C -2.015 173.875 176.094 -0.341 0.000 1.073 217 V CA -2.828 59.273 62.300 -0.331 0.000 0.956 217 V CB 3.398 34.788 31.823 -0.722 0.000 1.023 217 V HN 0.613 8.668 8.190 -0.225 0.000 0.435 218 A N 2.483 125.195 122.820 -0.179 0.000 2.340 218 A HA 0.753 nan 4.320 nan 0.000 0.331 218 A C -2.065 175.449 177.584 -0.117 0.000 1.140 218 A CA -2.013 49.855 52.037 -0.282 0.000 0.801 218 A CB 2.192 20.915 19.000 -0.463 0.000 1.234 218 A HN -0.099 7.974 8.150 -0.128 0.000 0.469 219 N N 1.355 120.002 118.700 -0.087 0.000 2.530 219 N HA 0.373 nan 4.740 nan 0.000 0.283 219 N C -0.133 175.265 175.510 -0.187 0.000 1.238 219 N CA -1.262 51.703 53.050 -0.141 0.000 0.971 219 N CB 3.085 41.320 38.487 -0.421 0.000 1.195 219 N HN 0.407 8.690 8.380 -0.161 0.000 0.583 220 S N 0.226 115.752 115.700 -0.291 0.000 2.601 220 S HA 0.251 nan 4.470 nan 0.000 0.244 220 S C -0.826 173.812 174.600 0.064 0.000 1.001 220 S CA 0.526 58.674 58.200 -0.088 0.000 0.984 220 S CB 0.396 63.528 63.200 -0.113 0.000 0.842 220 S HN 0.542 8.499 8.310 -0.589 0.000 0.474 221 W N 0.766 122.019 121.300 -0.080 0.000 2.159 221 W HA 0.372 nan 4.660 nan 0.000 0.375 221 W C -1.253 175.326 176.519 0.101 0.000 0.794 221 W CA -3.227 54.083 57.345 -0.059 0.000 2.716 221 W CB -1.563 27.734 29.460 -0.270 0.000 1.583 221 W HN -0.301 7.707 8.180 -0.161 0.076 0.702 222 N N -1.056 117.787 118.700 0.238 0.000 6.584 222 N HA -0.326 nan 4.740 nan 0.000 0.411 222 N C -0.058 175.542 175.510 0.150 0.000 0.981 222 N CA 1.031 54.175 53.050 0.157 0.000 1.762 222 N CB 0.047 38.600 38.487 0.110 0.000 0.760 222 N HN -0.122 8.294 8.380 0.173 0.068 0.447 223 T N -5.109 109.490 114.554 0.076 0.000 3.129 223 T HA 0.180 nan 4.350 nan 0.000 0.251 223 T C 0.295 175.028 174.700 0.056 0.000 1.117 223 T CA 1.103 63.253 62.100 0.084 0.000 1.034 223 T CB -0.390 68.517 68.868 0.065 0.000 0.968 223 T HN 0.439 8.701 8.240 0.037 0.000 0.526 224 D N -0.777 119.604 120.400 -0.032 0.000 2.305 224 D HA -0.103 nan 4.640 nan 0.000 0.206 224 D C -0.763 175.594 176.300 0.095 0.000 0.974 224 D CA 0.496 54.413 54.000 -0.139 0.000 0.871 224 D CB -0.187 40.124 40.800 -0.816 0.000 0.947 224 D HN 0.095 8.378 8.370 -0.034 0.067 0.516 225 W N 0.828 122.179 121.300 0.085 0.000 2.315 225 W HA -0.159 nan 4.660 nan 0.000 0.316 225 W C 0.083 176.701 176.519 0.164 0.000 1.211 225 W CA 0.792 58.241 57.345 0.173 0.000 1.201 225 W CB 1.762 31.402 29.460 0.300 0.000 1.184 225 W HN -0.928 7.500 8.180 0.413 0.000 0.544 226 G N 7.917 116.172 108.800 -0.910 0.000 2.574 226 G HA2 -0.603 nan 3.960 nan 0.000 0.286 226 G HA3 -0.603 nan 3.960 nan 0.000 0.286 226 G C -1.287 173.533 174.900 -0.134 0.000 1.212 226 G CA 0.445 45.150 45.100 -0.657 0.000 0.979 226 G HN -0.161 7.698 8.290 -1.143 -0.254 0.557 227 D N 4.764 125.229 120.400 0.108 0.000 2.493 227 D HA 0.211 nan 4.640 nan 0.000 0.235 227 D C -0.183 176.281 176.300 0.274 0.000 1.117 227 D CA -2.228 51.855 54.000 0.138 0.000 0.930 227 D CB -0.750 40.138 40.800 0.147 0.000 1.010 227 D HN -0.111 8.411 8.370 0.253 0.000 0.514 228 N N 5.012 123.841 118.700 0.216 0.000 2.725 228 N HA -0.470 nan 4.740 nan 0.000 0.249 228 N C -0.130 175.602 175.510 0.371 0.000 1.103 228 N CA 1.093 54.310 53.050 0.278 0.000 0.707 228 N CB -0.964 37.689 38.487 0.278 0.000 1.043 228 N HN 0.269 8.725 8.380 0.127 0.000 0.553 229 G N -6.535 102.450 108.800 0.308 0.000 2.213 229 G HA2 -0.461 nan 3.960 nan 0.000 0.236 229 G HA3 -0.461 nan 3.960 nan 0.000 0.236 229 G C -1.221 173.780 174.900 0.168 0.000 0.991 229 G CA 0.316 45.539 45.100 0.204 0.000 0.629 229 G HN -0.066 8.379 8.290 0.299 0.024 0.517 230 F N 1.429 121.538 119.950 0.266 0.000 2.450 230 F HA 0.959 nan 4.527 nan 0.000 0.328 230 F C -1.481 174.514 175.800 0.324 0.000 1.068 230 F CA -1.316 56.813 58.000 0.215 0.000 1.007 230 F CB 1.944 40.994 39.000 0.083 0.000 1.251 230 F HN -0.408 8.114 8.300 0.700 0.199 0.492 231 F N -3.912 116.234 119.950 0.327 0.000 2.686 231 F HA 0.644 nan 4.527 nan 0.000 0.311 231 F C -2.683 173.180 175.800 0.105 0.000 1.128 231 F CA -1.665 56.351 58.000 0.026 0.000 0.946 231 F CB 3.255 41.990 39.000 -0.441 0.000 1.336 231 F HN 0.991 9.254 8.300 -0.061 0.000 0.457 232 K N -0.520 120.022 120.400 0.237 0.000 2.376 232 K HA 0.647 nan 4.320 nan 0.000 0.257 232 K C -2.320 174.546 176.600 0.445 0.000 0.939 232 K CA -1.055 55.348 56.287 0.194 0.000 0.809 232 K CB 2.857 35.248 32.500 -0.182 0.000 1.121 232 K HN 0.057 8.490 8.250 0.306 0.000 0.425 233 I N 2.948 123.830 120.570 0.520 0.000 2.530 233 I HA 0.619 nan 4.170 nan 0.000 0.297 233 I C -1.742 174.649 176.117 0.456 0.000 1.011 233 I CA -2.807 58.840 61.300 0.578 0.000 1.107 233 I CB 3.922 42.316 38.000 0.657 0.000 1.285 233 I HN -0.273 8.228 8.210 0.485 0.000 0.436 234 L N 7.779 129.156 121.223 0.255 0.000 2.667 234 L HA -0.240 nan 4.340 nan 0.000 0.278 234 L C -2.212 174.783 176.870 0.207 0.000 1.217 234 L CA 1.204 56.103 54.840 0.098 0.000 0.935 234 L CB -0.033 41.870 42.059 -0.261 0.000 1.193 234 L HN 0.079 8.413 8.230 0.174 0.000 0.493 235 R N 4.818 125.356 120.500 0.062 0.000 2.549 235 R HA 0.106 nan 4.340 nan 0.000 0.267 235 R C 0.852 177.128 176.300 -0.040 0.000 1.045 235 R CA -0.717 55.313 56.100 -0.118 0.000 1.115 235 R CB 1.279 31.038 30.300 -0.903 0.000 1.121 235 R HN -0.097 8.076 8.270 0.020 0.109 0.543 236 G N 3.914 112.743 108.800 0.047 0.000 2.179 236 G HA2 -0.201 nan 3.960 nan 0.000 0.257 236 G HA3 -0.201 nan 3.960 nan 0.000 0.257 236 G C -0.139 174.809 174.900 0.081 0.000 1.010 236 G CA 0.538 45.662 45.100 0.040 0.000 0.736 236 G HN 0.439 9.111 8.290 0.219 -0.251 0.513 237 Q N -1.758 118.132 119.800 0.150 0.000 1.983 237 Q HA 0.064 nan 4.340 nan 0.000 0.204 237 Q C -1.447 174.663 176.000 0.184 0.000 0.789 237 Q CA -1.521 54.366 55.803 0.140 0.000 1.007 237 Q CB 1.408 30.222 28.738 0.127 0.000 1.229 237 Q HN -0.717 7.793 8.270 0.219 -0.109 0.431 238 D N 0.002 120.527 120.400 0.207 0.000 2.733 238 D HA -0.414 nan 4.640 nan 0.000 0.232 238 D C -0.902 175.526 176.300 0.213 0.000 1.161 238 D CA 1.283 55.397 54.000 0.189 0.000 0.653 238 D CB -0.265 40.611 40.800 0.128 0.000 1.052 238 D HN -0.427 8.450 8.370 0.222 -0.374 0.424 239 H N -1.860 117.311 119.070 0.168 0.000 3.107 239 H HA -0.134 nan 4.556 nan 0.000 0.301 239 H C 0.606 176.061 175.328 0.211 0.000 0.981 239 H CA 1.617 57.763 56.048 0.163 0.000 1.443 239 H CB 0.552 30.408 29.762 0.155 0.000 1.479 239 H HN 0.076 8.567 8.280 0.376 0.014 0.564 240 C N 4.459 123.643 119.300 -0.194 0.000 4.233 240 C HA -0.374 nan 4.460 nan 0.000 0.292 240 C C 0.670 175.751 174.990 0.151 0.000 1.469 240 C CA 0.499 59.523 59.018 0.009 0.000 2.013 240 C CB -2.642 25.161 27.740 0.105 0.000 1.282 240 C HN 1.083 9.155 8.230 -0.264 0.000 0.796 241 G N -2.186 106.691 108.800 0.130 0.000 2.143 241 G HA2 -0.483 nan 3.960 nan 0.000 0.248 241 G HA3 -0.483 nan 3.960 nan 0.000 0.248 241 G C 0.722 175.705 174.900 0.138 0.000 0.991 241 G CA 0.898 46.074 45.100 0.127 0.000 0.689 241 G HN 0.439 8.666 8.290 0.111 0.129 0.522 242 I N 0.959 121.626 120.570 0.162 0.000 2.335 242 I HA -0.313 nan 4.170 nan 0.000 0.251 242 I C -0.010 176.076 176.117 -0.050 0.000 1.129 242 I CA 1.968 63.313 61.300 0.075 0.000 1.402 242 I CB 0.168 38.229 38.000 0.101 0.000 1.069 242 I HN -0.135 8.031 8.210 0.197 0.162 0.424 243 E N -2.862 117.349 120.200 0.017 0.000 2.437 243 E HA 0.191 nan 4.350 nan 0.000 0.195 243 E C -0.619 175.982 176.600 0.002 0.000 1.029 243 E CA 0.047 56.430 56.400 -0.028 0.000 0.948 243 E CB -0.518 29.239 29.700 0.096 0.000 1.082 243 E HN 0.146 8.545 8.360 0.099 0.021 0.456 244 S N -3.200 112.512 115.700 0.020 0.000 2.559 244 S HA 0.080 nan 4.470 nan 0.000 0.226 244 S C 0.805 175.417 174.600 0.020 0.000 1.000 244 S CA 0.249 58.466 58.200 0.028 0.000 0.948 244 S CB 1.272 64.501 63.200 0.048 0.000 0.870 244 S HN -0.274 7.888 8.310 0.033 0.168 0.497 245 E N 1.269 121.473 120.200 0.006 0.000 3.428 245 E HA 0.140 nan 4.350 nan 0.000 0.191 245 E C -1.914 174.670 176.600 -0.026 0.000 0.980 245 E CA -0.551 55.855 56.400 0.010 0.000 1.305 245 E CB 1.132 30.859 29.700 0.044 0.000 1.105 245 E HN -0.102 8.253 8.360 -0.008 0.000 0.455 246 V N -2.276 117.598 119.914 -0.066 0.000 2.415 246 V HA 0.236 nan 4.120 nan 0.000 0.267 246 V C -1.562 174.439 176.094 -0.156 0.000 1.042 246 V CA -1.177 61.052 62.300 -0.119 0.000 1.000 246 V CB -1.079 30.659 31.823 -0.141 0.000 1.015 246 V HN -0.184 7.974 8.190 -0.054 0.000 0.478 247 V N 7.489 127.241 119.914 -0.269 0.000 2.581 247 V HA 1.057 nan 4.120 nan 0.000 0.303 247 V C -2.563 172.948 176.094 -0.971 0.000 1.041 247 V CA -2.962 59.039 62.300 -0.499 0.000 0.907 247 V CB 3.922 35.477 31.823 -0.447 0.000 0.994 247 V HN 0.730 8.781 8.190 -0.231 0.000 0.442 248 A N 5.658 127.744 122.820 -1.223 0.000 2.593 248 A HA 0.802 nan 4.320 nan 0.000 0.290 248 A C -2.756 173.849 177.584 -1.632 0.000 1.126 248 A CA -1.525 49.623 52.037 -1.481 0.000 0.695 248 A CB 3.748 22.301 19.000 -0.745 0.000 1.290 248 A HN 0.990 8.391 8.150 -1.072 0.106 0.414 249 G N -3.267 105.028 108.800 -0.841 0.000 2.692 249 G HA2 0.722 nan 3.960 nan 0.000 0.291 249 G HA3 0.722 nan 3.960 nan 0.000 0.291 249 G C -2.820 172.337 174.900 0.429 0.000 1.423 249 G CA -0.689 44.390 45.100 -0.035 0.000 0.843 249 G HN 0.032 7.975 8.290 -0.579 0.000 0.486 250 I N -0.389 120.531 120.570 0.582 0.000 2.465 250 I HA 0.418 nan 4.170 nan 0.000 0.291 250 I C -2.221 174.212 176.117 0.526 0.000 1.014 250 I CA -3.873 57.770 61.300 0.572 0.000 1.093 250 I CB 3.923 42.169 38.000 0.410 0.000 1.267 250 I HN -0.280 8.255 8.210 0.541 0.000 0.431 251 P HA 0.132 nan 4.420 nan 0.000 0.272 251 P C -1.620 175.801 177.300 0.202 0.000 1.230 251 P CA -0.714 62.611 63.100 0.376 0.000 0.788 251 P CB 0.421 32.395 31.700 0.457 0.000 0.949 252 R N 1.873 122.447 120.500 0.124 0.000 2.389 252 R HA 0.046 nan 4.340 nan 0.000 0.295 252 R C 0.514 176.852 176.300 0.064 0.000 1.075 252 R CA 0.298 56.459 56.100 0.102 0.000 1.005 252 R CB 0.297 30.654 30.300 0.096 0.000 0.987 252 R HN -0.289 8.020 8.270 0.065 0.000 0.452 253 T N 3.898 118.454 114.554 0.003 0.000 2.900 253 T HA 0.072 nan 4.350 nan 0.000 0.307 253 T C -0.251 174.455 174.700 0.010 0.000 1.065 253 T CA -0.221 61.881 62.100 0.004 0.000 1.105 253 T CB 0.449 69.292 68.868 -0.041 0.000 0.979 253 T HN 0.201 8.405 8.240 -0.060 0.000 0.544 254 D N 0.000 120.412 120.400 0.021 0.000 6.856 254 D HA 0.000 nan 4.640 nan 0.000 0.175 254 D CA 0.000 54.008 54.000 0.014 0.000 0.868 254 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 254 D HN 0.000 8.389 8.370 0.031 0.000 0.683