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 2vd0_1_D DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.081 177.300 -0.365 0.000 1.155 2 P CA 0.000 62.934 63.100 -0.277 0.000 0.800 2 P CB 0.000 31.441 31.700 -0.432 0.000 0.726 3 N N 1.483 119.994 118.700 -0.316 0.000 2.419 3 N HA 0.286 5.026 4.740 -0.000 0.000 0.264 3 N C -1.305 174.052 175.510 -0.254 0.000 1.031 3 N CA 0.049 52.976 53.050 -0.204 0.000 0.951 3 N CB 0.419 38.845 38.487 -0.103 0.000 1.101 3 N HN 0.297 nan 8.380 nan 0.000 0.488 4 Y N 1.465 121.762 120.300 -0.005 0.000 2.393 4 Y HA 0.337 4.887 4.550 -0.000 0.000 0.341 4 Y C 0.426 176.362 175.900 0.061 0.000 0.988 4 Y CA -0.746 57.372 58.100 0.029 0.000 1.078 4 Y CB 1.627 40.047 38.460 -0.067 0.000 1.203 4 Y HN 0.284 nan 8.280 nan 0.000 0.453 5 K N 4.124 124.701 120.400 0.295 0.000 2.579 5 K HA 0.485 4.805 4.320 -0.000 0.000 0.250 5 K C -2.014 174.753 176.600 0.278 0.000 0.952 5 K CA -0.814 55.615 56.287 0.238 0.000 0.857 5 K CB 1.007 33.588 32.500 0.134 0.000 1.123 5 K HN 0.634 nan 8.250 nan 0.000 0.433 6 L N 3.684 125.118 121.223 0.351 0.000 2.275 6 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 6 L C -1.024 176.027 176.870 0.302 0.000 1.046 6 L CA 0.468 55.499 54.840 0.318 0.000 0.805 6 L CB 1.628 43.909 42.059 0.370 0.000 1.193 6 L HN 0.591 nan 8.230 nan 0.000 0.426 7 T N 5.287 119.990 114.554 0.249 0.000 2.807 7 T HA 0.596 4.946 4.350 -0.000 0.000 0.279 7 T C -1.390 173.447 174.700 0.227 0.000 0.993 7 T CA -0.184 62.073 62.100 0.261 0.000 0.970 7 T CB 0.989 69.996 68.868 0.232 0.000 0.950 7 T HN 0.562 nan 8.240 nan 0.000 0.441 8 Y N 1.689 121.965 120.300 -0.039 0.000 2.895 8 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 8 Y C -1.626 174.114 175.900 -0.266 0.000 1.363 8 Y CA -1.895 56.079 58.100 -0.210 0.000 1.085 8 Y CB 0.606 39.027 38.460 -0.066 0.000 1.500 8 Y HN 0.538 nan 8.280 nan 0.000 0.442 9 F N 1.368 120.843 119.950 -0.791 0.000 2.373 9 F HA 0.206 4.733 4.527 -0.000 0.000 0.302 9 F C 0.936 176.636 175.800 -0.167 0.000 1.247 9 F CA -0.060 57.632 58.000 -0.514 0.000 1.169 9 F CB 0.141 38.727 39.000 -0.690 0.000 1.309 9 F HN 0.446 nan 8.300 nan 0.000 0.537 10 N N 1.387 120.160 118.700 0.121 0.000 3.124 10 N HA 0.288 5.028 4.740 -0.000 0.000 0.284 10 N C -1.426 174.145 175.510 0.102 0.000 1.209 10 N CA 0.250 53.359 53.050 0.099 0.000 1.149 10 N CB -0.386 38.129 38.487 0.046 0.000 1.434 10 N HN 0.466 nan 8.380 nan 0.000 0.529 11 M N 0.245 119.962 119.600 0.194 0.000 2.578 11 M HA 0.303 4.783 4.480 -0.000 0.000 0.276 11 M C 0.857 177.328 176.300 0.285 0.000 1.245 11 M CA -0.787 54.630 55.300 0.195 0.000 0.871 11 M CB 2.304 35.011 32.600 0.178 0.000 1.722 11 M HN 0.114 nan 8.290 nan 0.000 0.473 12 R N 0.715 121.320 120.500 0.174 0.000 2.064 12 R HA 0.106 4.446 4.340 -0.000 0.000 0.228 12 R C 1.352 177.702 176.300 0.084 0.000 1.144 12 R CA 1.467 57.652 56.100 0.141 0.000 0.932 12 R CB -0.632 29.712 30.300 0.072 0.000 0.833 12 R HN 1.023 nan 8.270 nan 0.000 0.429 13 G N 1.077 109.907 108.800 0.049 0.000 2.684 13 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.342 13 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.342 13 G C 0.648 175.466 174.900 -0.137 0.000 1.316 13 G CA 1.064 46.162 45.100 -0.003 0.000 0.994 13 G HN 0.420 nan 8.290 nan 0.000 0.541 14 R N 0.843 121.199 120.500 -0.240 0.000 2.300 14 R HA 0.408 4.748 4.340 -0.000 0.000 0.199 14 R C 2.570 178.583 176.300 -0.479 0.000 0.920 14 R CA 0.849 56.782 56.100 -0.278 0.000 1.046 14 R CB 0.069 30.295 30.300 -0.124 0.000 0.984 14 R HN 0.495 nan 8.270 nan 0.000 0.493 15 A N 0.591 122.908 122.820 -0.838 0.000 2.195 15 A HA -0.018 4.302 4.320 -0.000 0.000 0.210 15 A C 1.755 179.184 177.584 -0.258 0.000 1.165 15 A CA 0.309 52.004 52.037 -0.570 0.000 0.806 15 A CB 0.149 18.757 19.000 -0.653 0.000 0.847 15 A HN 0.069 nan 8.150 nan 0.000 0.482 16 E N 0.379 120.475 120.200 -0.173 0.000 2.118 16 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 16 E C 1.584 178.096 176.600 -0.146 0.000 0.992 16 E CA 1.312 57.678 56.400 -0.057 0.000 0.804 16 E CB -0.363 29.300 29.700 -0.060 0.000 0.741 16 E HN 0.497 nan 8.360 nan 0.000 0.458 17 I N 0.383 120.869 120.570 -0.140 0.000 2.194 17 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 17 I C 1.927 177.967 176.117 -0.128 0.000 1.093 17 I CA 1.438 62.702 61.300 -0.060 0.000 1.355 17 I CB -0.241 37.831 38.000 0.120 0.000 1.046 17 I HN 0.211 nan 8.210 nan 0.000 0.413 18 I N -0.043 120.367 120.570 -0.267 0.000 2.315 18 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 18 I C 2.572 178.354 176.117 -0.558 0.000 1.117 18 I CA 1.027 62.023 61.300 -0.508 0.000 1.404 18 I CB -0.520 37.159 38.000 -0.534 0.000 1.071 18 I HN 0.170 nan 8.210 nan 0.000 0.419 19 R N -0.186 120.110 120.500 -0.340 0.000 2.066 19 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 19 R C 2.396 178.458 176.300 -0.396 0.000 1.131 19 R CA 1.447 57.300 56.100 -0.412 0.000 0.955 19 R CB -0.589 29.521 30.300 -0.316 0.000 0.851 19 R HN 0.242 nan 8.270 nan 0.000 0.432 20 Y N 1.303 121.373 120.300 -0.384 0.000 2.165 20 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 20 Y C 2.239 178.115 175.900 -0.039 0.000 1.155 20 Y CA 0.897 58.838 58.100 -0.265 0.000 1.164 20 Y CB -0.494 37.823 38.460 -0.238 0.000 0.978 20 Y HN 0.004 nan 8.280 nan 0.000 0.513 21 I N -1.730 118.918 120.570 0.130 0.000 2.179 21 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 21 I C 2.010 178.130 176.117 0.004 0.000 1.088 21 I CA 1.212 62.544 61.300 0.054 0.000 1.357 21 I CB -0.512 37.340 38.000 -0.247 0.000 1.051 21 I HN 0.037 nan 8.210 nan 0.000 0.409 22 F N 1.091 120.920 119.950 -0.201 0.000 2.171 22 F HA -0.189 4.338 4.527 0.000 0.000 0.300 22 F C 2.547 178.308 175.800 -0.065 0.000 1.090 22 F CA 1.055 58.925 58.000 -0.217 0.000 1.293 22 F CB -1.170 37.531 39.000 -0.499 0.000 1.013 22 F HN 0.022 nan 8.300 nan 0.000 0.486 23 A N -0.913 121.961 122.820 0.091 0.000 1.855 23 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 23 A C 2.139 179.801 177.584 0.131 0.000 1.191 23 A CA 1.415 53.489 52.037 0.063 0.000 0.613 23 A CB -1.595 17.357 19.000 -0.079 0.000 0.829 23 A HN 0.422 nan 8.150 nan 0.000 0.442 24 Y N 0.529 120.875 120.300 0.077 0.000 2.207 24 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 24 Y C 1.760 177.717 175.900 0.096 0.000 1.156 24 Y CA 1.920 60.103 58.100 0.138 0.000 1.182 24 Y CB -0.135 38.520 38.460 0.326 0.000 0.979 24 Y HN 0.202 nan 8.280 nan 0.000 0.521 25 L N 0.108 121.457 121.223 0.209 0.000 2.599 25 L HA 0.002 4.342 4.340 -0.000 0.000 0.230 25 L C 0.371 177.277 176.870 0.059 0.000 1.141 25 L CA 0.902 55.808 54.840 0.111 0.000 0.877 25 L CB -0.447 41.699 42.059 0.145 0.000 1.009 25 L HN 0.205 nan 8.230 nan 0.000 0.447 26 D N 1.075 121.511 120.400 0.060 0.000 2.718 26 D HA -0.212 4.428 4.640 -0.000 0.000 0.242 26 D C -0.424 175.920 176.300 0.074 0.000 1.123 26 D CA 0.531 54.560 54.000 0.049 0.000 0.690 26 D CB -0.990 39.813 40.800 0.005 0.000 1.059 26 D HN 0.242 nan 8.370 nan 0.000 0.429 27 I N 0.714 121.353 120.570 0.116 0.000 2.441 27 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 27 I C 0.644 176.782 176.117 0.034 0.000 0.994 27 I CA -0.912 60.447 61.300 0.099 0.000 1.144 27 I CB 1.765 39.881 38.000 0.193 0.000 1.314 27 I HN 0.086 nan 8.210 nan 0.000 0.445 28 Q N 6.032 125.836 119.800 0.007 0.000 2.259 28 Q HA 0.379 4.719 4.340 -0.000 0.000 0.249 28 Q C -1.833 174.131 176.000 -0.059 0.000 0.914 28 Q CA -0.390 55.394 55.803 -0.032 0.000 0.904 28 Q CB 1.445 30.163 28.738 -0.033 0.000 1.213 28 Q HN 0.582 nan 8.270 nan 0.000 0.428 29 Y N -0.911 119.213 120.300 -0.293 0.000 2.592 29 Y HA 0.335 4.885 4.550 0.000 0.000 0.334 29 Y C -1.512 174.327 175.900 -0.101 0.000 1.136 29 Y CA -1.349 56.579 58.100 -0.286 0.000 1.042 29 Y CB 0.921 38.943 38.460 -0.730 0.000 1.325 29 Y HN 0.604 nan 8.280 nan 0.000 0.457 30 E N 1.971 122.167 120.200 -0.006 0.000 2.129 30 E HA 0.086 4.436 4.350 -0.000 0.000 0.283 30 E C -1.096 175.543 176.600 0.065 0.000 1.080 30 E CA -0.408 55.973 56.400 -0.031 0.000 0.867 30 E CB 0.488 30.222 29.700 0.057 0.000 1.056 30 E HN 0.673 nan 8.360 nan 0.000 0.404 31 D N 4.062 124.399 120.400 -0.104 0.000 2.508 31 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 31 D C -0.908 175.508 176.300 0.192 0.000 1.171 31 D CA -0.204 53.873 54.000 0.129 0.000 1.006 31 D CB -0.256 40.587 40.800 0.072 0.000 1.073 31 D HN 0.447 nan 8.370 nan 0.000 0.513 32 H N 2.584 121.745 119.070 0.152 0.000 2.800 32 H HA 0.360 4.916 4.556 -0.000 0.000 0.291 32 H C -0.367 175.042 175.328 0.135 0.000 1.076 32 H CA -0.276 55.844 56.048 0.121 0.000 1.452 32 H CB 0.277 30.101 29.762 0.104 0.000 1.461 32 H HN 0.145 nan 8.280 nan 0.000 0.488 33 R N 5.880 126.167 120.500 -0.354 0.000 2.387 33 R HA 0.353 4.693 4.340 -0.000 0.000 0.314 33 R C -0.281 175.803 176.300 -0.359 0.000 0.958 33 R CA -0.794 55.178 56.100 -0.213 0.000 0.846 33 R CB 1.303 31.585 30.300 -0.030 0.000 1.147 33 R HN 0.674 nan 8.270 nan 0.000 0.447 34 I N -1.723 118.724 120.570 -0.205 0.000 2.793 34 I HA 0.507 4.677 4.170 -0.000 0.000 0.313 34 I C -0.246 175.925 176.117 0.089 0.000 0.998 34 I CA -1.052 60.209 61.300 -0.064 0.000 1.140 34 I CB 1.592 39.613 38.000 0.036 0.000 1.327 34 I HN 0.269 nan 8.210 nan 0.000 0.491 35 E N 2.352 122.635 120.200 0.139 0.000 2.231 35 E HA 0.133 4.483 4.350 -0.000 0.000 0.277 35 E C 0.152 176.904 176.600 0.254 0.000 0.999 35 E CA -0.558 55.937 56.400 0.158 0.000 0.827 35 E CB 1.755 31.516 29.700 0.101 0.000 1.101 35 E HN 0.668 nan 8.360 nan 0.000 0.393 36 Q N 2.288 122.187 119.800 0.165 0.000 2.268 36 Q HA -0.212 4.128 4.340 -0.000 0.000 0.210 36 Q C 1.476 177.625 176.000 0.248 0.000 0.988 36 Q CA 2.245 58.128 55.803 0.134 0.000 0.883 36 Q CB -0.028 28.659 28.738 -0.085 0.000 0.911 36 Q HN 0.660 nan 8.270 nan 0.000 0.430 37 A N -0.521 122.410 122.820 0.186 0.000 1.943 37 A HA -0.027 4.293 4.320 -0.000 0.000 0.213 37 A C 1.654 179.347 177.584 0.181 0.000 1.181 37 A CA 1.067 53.200 52.037 0.160 0.000 0.653 37 A CB -0.218 18.840 19.000 0.096 0.000 0.833 37 A HN 0.356 nan 8.150 nan 0.000 0.451 38 D N -1.270 119.248 120.400 0.197 0.000 2.338 38 D HA -0.081 4.559 4.640 -0.000 0.000 0.239 38 D C 1.210 177.666 176.300 0.258 0.000 1.095 38 D CA -0.017 54.092 54.000 0.180 0.000 0.888 38 D CB -0.261 40.635 40.800 0.160 0.000 0.899 38 D HN 0.691 nan 8.370 nan 0.000 0.525 39 W N 0.953 122.316 121.300 0.105 0.000 2.519 39 W HA -0.029 4.631 4.660 -0.000 0.000 0.313 39 W C -1.165 175.401 176.519 0.078 0.000 1.156 39 W CA 0.259 57.673 57.345 0.115 0.000 1.394 39 W CB -1.235 28.373 29.460 0.246 0.000 1.154 39 W HN -0.074 nan 8.180 nan 0.000 0.498 40 P HA -0.272 nan 4.420 nan 0.000 0.219 40 P C 1.111 178.181 177.300 -0.384 0.000 1.151 40 P CA 2.568 65.384 63.100 -0.473 0.000 0.850 40 P CB -0.241 31.357 31.700 -0.169 0.000 0.784 41 E N -0.727 119.343 120.200 -0.216 0.000 2.072 41 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 41 E C 1.887 178.381 176.600 -0.177 0.000 0.982 41 E CA 0.821 57.132 56.400 -0.149 0.000 0.803 41 E CB -0.843 28.821 29.700 -0.060 0.000 0.755 41 E HN 0.159 nan 8.360 nan 0.000 0.453 42 I N 0.595 121.061 120.570 -0.173 0.000 2.226 42 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 42 I C 2.479 178.439 176.117 -0.261 0.000 1.100 42 I CA 1.154 62.386 61.300 -0.113 0.000 1.374 42 I CB -0.356 37.706 38.000 0.102 0.000 1.057 42 I HN 0.116 nan 8.210 nan 0.000 0.413 43 K N 1.408 121.391 120.400 -0.695 0.000 2.044 43 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 43 K C 2.225 178.647 176.600 -0.296 0.000 1.049 43 K CA 2.212 58.073 56.287 -0.709 0.000 0.927 43 K CB -0.140 31.699 32.500 -1.102 0.000 0.713 43 K HN 0.400 nan 8.250 nan 0.000 0.443 44 S N -0.577 114.969 115.700 -0.256 0.000 2.500 44 S HA -0.102 4.368 4.470 -0.000 0.000 0.239 44 S C 1.657 176.187 174.600 -0.118 0.000 0.989 44 S CA 1.397 59.502 58.200 -0.157 0.000 0.951 44 S CB -0.476 62.643 63.200 -0.136 0.000 0.759 44 S HN 0.540 nan 8.310 nan 0.000 0.523 45 T N -0.727 113.762 114.554 -0.107 0.000 3.044 45 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 45 T C 0.536 175.196 174.700 -0.067 0.000 1.081 45 T CA -0.466 61.589 62.100 -0.075 0.000 1.040 45 T CB -0.429 68.408 68.868 -0.052 0.000 0.962 45 T HN 0.318 nan 8.240 nan 0.000 0.506 46 L N 2.546 123.733 121.223 -0.061 0.000 2.417 46 L HA 0.293 4.633 4.340 -0.000 0.000 0.268 46 L C -0.705 176.097 176.870 -0.114 0.000 1.158 46 L CA -2.104 52.716 54.840 -0.033 0.000 0.819 46 L CB 0.547 42.639 42.059 0.054 0.000 1.112 46 L HN -0.049 nan 8.230 nan 0.000 0.458 47 P HA -0.184 nan 4.420 nan 0.000 0.215 47 P C 0.684 177.569 177.300 -0.691 0.000 1.157 47 P CA 1.851 64.705 63.100 -0.410 0.000 0.874 47 P CB 0.137 31.627 31.700 -0.349 0.000 0.790 48 F N -2.315 117.547 119.950 -0.147 0.000 2.817 48 F HA 0.450 4.977 4.527 -0.000 0.000 0.319 48 F C 1.325 177.133 175.800 0.013 0.000 1.136 48 F CA 0.062 58.022 58.000 -0.068 0.000 1.177 48 F CB 0.113 39.066 39.000 -0.079 0.000 1.088 48 F HN -0.028 nan 8.300 nan 0.000 0.520 49 G N 1.656 110.529 108.800 0.121 0.000 2.249 49 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 49 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 49 G C 0.045 175.133 174.900 0.313 0.000 1.036 49 G CA 0.213 45.401 45.100 0.146 0.000 0.824 49 G HN 0.353 nan 8.290 nan 0.000 0.504 50 K N -0.566 120.025 120.400 0.318 0.000 2.435 50 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 50 K C 0.337 177.100 176.600 0.273 0.000 0.954 50 K CA -0.955 55.528 56.287 0.327 0.000 0.820 50 K CB 2.135 34.794 32.500 0.265 0.000 1.292 50 K HN 0.394 nan 8.250 nan 0.000 0.436 51 I N -1.263 119.415 120.570 0.181 0.000 2.740 51 I HA 0.590 4.760 4.170 -0.000 0.000 0.303 51 I C -2.524 173.745 176.117 0.253 0.000 1.044 51 I CA -2.754 58.632 61.300 0.142 0.000 1.064 51 I CB 1.838 39.765 38.000 -0.121 0.000 1.249 51 I HN 0.369 nan 8.210 nan 0.000 0.433 52 P HA 0.343 nan 4.420 nan 0.000 0.272 52 P C -0.833 176.543 177.300 0.126 0.000 1.230 52 P CA -0.031 63.154 63.100 0.142 0.000 0.788 52 P CB 1.251 32.890 31.700 -0.101 0.000 0.949 53 I N -1.392 119.260 120.570 0.137 0.000 2.785 53 I HA 0.690 4.860 4.170 -0.000 0.000 0.302 53 I C -1.431 174.764 176.117 0.130 0.000 1.069 53 I CA -1.531 59.855 61.300 0.144 0.000 1.045 53 I CB 2.267 40.363 38.000 0.160 0.000 1.236 53 I HN 0.089 nan 8.210 nan 0.000 0.429 54 L N 3.507 124.805 121.223 0.126 0.000 2.406 54 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 54 L C -0.908 176.069 176.870 0.179 0.000 0.980 54 L CA 0.069 55.007 54.840 0.164 0.000 0.831 54 L CB 1.896 44.034 42.059 0.132 0.000 1.253 54 L HN 0.698 nan 8.230 nan 0.000 0.406 55 E N 4.509 124.828 120.200 0.198 0.000 2.197 55 E HA 0.616 4.966 4.350 -0.000 0.000 0.281 55 E C -1.259 175.445 176.600 0.174 0.000 0.995 55 E CA -0.751 55.738 56.400 0.148 0.000 0.808 55 E CB 2.307 32.068 29.700 0.102 0.000 1.093 55 E HN 0.383 nan 8.360 nan 0.000 0.394 56 V N 2.372 122.349 119.914 0.104 0.000 2.569 56 V HA 0.095 4.215 4.120 -0.000 0.000 0.301 56 V C -0.620 175.461 176.094 -0.022 0.000 1.044 56 V CA -1.117 61.194 62.300 0.018 0.000 0.874 56 V CB 1.640 33.504 31.823 0.069 0.000 1.002 56 V HN 0.727 nan 8.190 nan 0.000 0.424 57 D N 3.944 124.306 120.400 -0.063 0.000 2.704 57 D HA -0.205 4.435 4.640 -0.000 0.000 0.232 57 D C 1.457 177.746 176.300 -0.019 0.000 1.183 57 D CA 1.856 55.829 54.000 -0.045 0.000 0.647 57 D CB -1.049 39.723 40.800 -0.046 0.000 1.013 57 D HN 1.549 nan 8.370 nan 0.000 0.415 58 G N -1.396 107.399 108.800 -0.008 0.000 2.257 58 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 58 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 58 G C 0.443 175.348 174.900 0.008 0.000 0.984 58 G CA 0.607 45.707 45.100 -0.000 0.000 0.626 58 G HN 0.524 nan 8.290 nan 0.000 0.540 59 L N 1.451 122.681 121.223 0.011 0.000 2.371 59 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 59 L C 0.443 177.336 176.870 0.038 0.000 1.124 59 L CA -0.236 54.614 54.840 0.017 0.000 0.816 59 L CB 1.449 43.510 42.059 0.004 0.000 1.129 59 L HN 0.062 nan 8.230 nan 0.000 0.448 60 T N 4.454 119.036 114.554 0.048 0.000 2.758 60 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 60 T C -0.127 174.639 174.700 0.111 0.000 0.981 60 T CA -0.453 61.694 62.100 0.078 0.000 0.965 60 T CB 0.718 69.627 68.868 0.070 0.000 0.927 60 T HN 0.264 nan 8.240 nan 0.000 0.448 61 L N 4.167 125.456 121.223 0.110 0.000 2.334 61 L HA 0.705 5.045 4.340 -0.000 0.000 0.272 61 L C 0.240 177.219 176.870 0.182 0.000 1.020 61 L CA -1.119 53.779 54.840 0.096 0.000 0.812 61 L CB 1.431 43.471 42.059 -0.030 0.000 1.264 61 L HN 0.866 nan 8.230 nan 0.000 0.439 62 H N -0.504 118.576 119.070 0.018 0.000 2.931 62 H HA 0.577 5.133 4.556 -0.000 0.000 0.331 62 H C -1.467 173.853 175.328 -0.014 0.000 1.273 62 H CA -0.983 55.087 56.048 0.035 0.000 1.171 62 H CB 1.271 31.098 29.762 0.108 0.000 1.898 62 H HN 0.359 nan 8.280 nan 0.000 0.562 63 Q N 0.351 120.139 119.800 -0.020 0.000 2.584 63 Q HA -0.151 4.189 4.340 -0.000 0.000 0.235 63 Q C 0.987 176.918 176.000 -0.115 0.000 1.360 63 Q CA 0.681 56.426 55.803 -0.098 0.000 0.626 63 Q CB -1.112 27.494 28.738 -0.219 0.000 0.753 63 Q HN 1.093 nan 8.270 nan 0.000 0.316 64 S N 1.672 117.320 115.700 -0.087 0.000 2.370 64 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 64 S C 1.732 176.228 174.600 -0.173 0.000 1.033 64 S CA 1.564 59.682 58.200 -0.136 0.000 1.011 64 S CB -0.109 63.015 63.200 -0.126 0.000 0.852 64 S HN 0.614 nan 8.310 nan 0.000 0.457 65 L N 1.368 122.517 121.223 -0.124 0.000 2.093 65 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 65 L C 3.228 180.009 176.870 -0.148 0.000 1.085 65 L CA 1.077 55.862 54.840 -0.093 0.000 0.755 65 L CB -1.050 41.006 42.059 -0.005 0.000 0.904 65 L HN 0.471 nan 8.230 nan 0.000 0.435 66 A N 0.692 123.424 122.820 -0.146 0.000 1.902 66 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 66 A C 2.225 179.694 177.584 -0.190 0.000 1.181 66 A CA 1.454 53.397 52.037 -0.158 0.000 0.623 66 A CB -0.568 18.317 19.000 -0.191 0.000 0.818 66 A HN 0.320 nan 8.150 nan 0.000 0.443 67 I N -0.246 120.194 120.570 -0.217 0.000 2.142 67 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 67 I C 3.005 178.919 176.117 -0.337 0.000 1.078 67 I CA 1.085 62.257 61.300 -0.213 0.000 1.343 67 I CB -0.435 37.436 38.000 -0.216 0.000 1.046 67 I HN 0.339 nan 8.210 nan 0.000 0.405 68 A N 0.715 123.233 122.820 -0.502 0.000 1.948 68 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 68 A C 2.435 179.341 177.584 -1.129 0.000 1.177 68 A CA 2.137 53.678 52.037 -0.826 0.000 0.636 68 A CB -0.750 17.709 19.000 -0.901 0.000 0.815 68 A HN 0.390 nan 8.150 nan 0.000 0.449 69 R N -2.214 117.737 120.500 -0.916 0.000 2.092 69 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 69 R C 2.080 178.164 176.300 -0.360 0.000 1.119 69 R CA 1.705 57.424 56.100 -0.635 0.000 0.970 69 R CB -0.470 29.711 30.300 -0.198 0.000 0.864 69 R HN 0.628 nan 8.270 nan 0.000 0.440 70 Y N 1.129 121.213 120.300 -0.360 0.000 2.145 70 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 70 Y C 1.724 177.474 175.900 -0.250 0.000 1.145 70 Y CA 1.726 59.682 58.100 -0.240 0.000 1.148 70 Y CB -0.295 38.056 38.460 -0.182 0.000 0.981 70 Y HN 0.020 nan 8.280 nan 0.000 0.507 71 L N -0.229 120.726 121.223 -0.447 0.000 2.201 71 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 71 L C 2.182 178.787 176.870 -0.441 0.000 1.105 71 L CA 1.739 56.279 54.840 -0.500 0.000 0.775 71 L CB -0.859 40.882 42.059 -0.531 0.000 0.913 71 L HN 0.414 nan 8.230 nan 0.000 0.440 72 T N -4.021 110.242 114.554 -0.484 0.000 3.060 72 T HA 0.012 4.362 4.350 -0.000 0.000 0.249 72 T C 0.816 175.356 174.700 -0.266 0.000 1.079 72 T CA -0.325 61.540 62.100 -0.393 0.000 1.013 72 T CB 0.037 68.574 68.868 -0.551 0.000 0.975 72 T HN 0.021 nan 8.240 nan 0.000 0.518 73 K N 2.328 122.564 120.400 -0.274 0.000 2.451 73 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 73 K C -0.040 176.469 176.600 -0.151 0.000 1.020 73 K CA 0.111 56.290 56.287 -0.180 0.000 1.008 73 K CB -0.036 32.354 32.500 -0.183 0.000 0.917 73 K HN 0.168 nan 8.250 nan 0.000 0.478 74 N N 1.570 120.213 118.700 -0.096 0.000 2.754 74 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 74 N C -0.764 174.708 175.510 -0.065 0.000 1.093 74 N CA 1.565 54.574 53.050 -0.070 0.000 0.699 74 N CB -1.581 36.868 38.487 -0.064 0.000 1.016 74 N HN 0.853 nan 8.380 nan 0.000 0.552 75 T N -4.620 109.891 114.554 -0.071 0.000 2.888 75 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 75 T C 0.763 175.437 174.700 -0.042 0.000 1.063 75 T CA -0.677 61.394 62.100 -0.048 0.000 1.010 75 T CB 1.843 70.675 68.868 -0.059 0.000 1.214 75 T HN -0.199 nan 8.240 nan 0.000 0.533 76 D N 0.192 120.588 120.400 -0.006 0.000 2.263 76 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 76 D C 1.894 178.108 176.300 -0.142 0.000 0.971 76 D CA 0.777 54.759 54.000 -0.030 0.000 0.867 76 D CB -0.081 40.759 40.800 0.066 0.000 0.929 76 D HN 0.446 nan 8.370 nan 0.000 0.492 77 L N 0.382 121.487 121.223 -0.197 0.000 2.395 77 L HA 0.070 4.410 4.340 -0.000 0.000 0.218 77 L C 1.309 178.133 176.870 -0.077 0.000 1.130 77 L CA -0.100 54.560 54.840 -0.299 0.000 0.826 77 L CB -0.202 41.601 42.059 -0.427 0.000 0.941 77 L HN -0.115 nan 8.230 nan 0.000 0.451 78 A N 0.156 122.951 122.820 -0.041 0.000 2.332 78 A HA 0.507 4.827 4.320 -0.000 0.000 0.258 78 A C 0.702 178.284 177.584 -0.004 0.000 1.087 78 A CA 0.101 52.161 52.037 0.038 0.000 0.802 78 A CB 0.085 19.081 19.000 -0.007 0.000 1.042 78 A HN 0.204 nan 8.150 nan 0.000 0.489 79 G N -0.132 108.676 108.800 0.014 0.000 2.554 79 G HA2 0.184 4.144 3.960 -0.000 0.000 0.238 79 G HA3 0.184 4.144 3.960 -0.000 0.000 0.238 79 G C 0.421 175.316 174.900 -0.009 0.000 1.259 79 G CA 0.107 45.203 45.100 -0.006 0.000 0.843 79 G HN 0.860 nan 8.290 nan 0.000 0.582 80 N N -0.924 117.772 118.700 -0.007 0.000 2.309 80 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 80 N C 1.128 176.637 175.510 -0.002 0.000 1.018 80 N CA 1.329 54.375 53.050 -0.006 0.000 0.876 80 N CB 0.144 38.630 38.487 -0.002 0.000 0.972 80 N HN 0.671 nan 8.380 nan 0.000 0.434 81 T N -3.203 111.352 114.554 0.002 0.000 2.864 81 T HA 0.295 4.645 4.350 -0.000 0.000 0.289 81 T C 0.456 175.148 174.700 -0.013 0.000 1.082 81 T CA -0.855 61.244 62.100 -0.002 0.000 1.009 81 T CB 1.836 70.707 68.868 0.005 0.000 1.234 81 T HN -0.108 nan 8.240 nan 0.000 0.526 82 E N -0.284 119.904 120.200 -0.020 0.000 2.160 82 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 82 E C 1.661 178.221 176.600 -0.066 0.000 0.991 82 E CA 1.111 57.491 56.400 -0.033 0.000 0.810 82 E CB -0.227 29.456 29.700 -0.028 0.000 0.742 82 E HN 0.536 nan 8.360 nan 0.000 0.466 83 M N 1.040 120.596 119.600 -0.073 0.000 2.156 83 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 83 M C 1.645 177.811 176.300 -0.224 0.000 1.067 83 M CA 1.640 56.846 55.300 -0.156 0.000 1.131 83 M CB 0.125 32.679 32.600 -0.077 0.000 1.368 83 M HN -0.070 nan 8.290 nan 0.000 0.416 84 E N -0.481 119.703 120.200 -0.027 0.000 2.110 84 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 84 E C 2.037 178.638 176.600 0.001 0.000 0.988 84 E CA 1.504 57.950 56.400 0.077 0.000 0.804 84 E CB -0.206 29.539 29.700 0.075 0.000 0.745 84 E HN 0.667 nan 8.360 nan 0.000 0.458 85 Q N 0.007 119.787 119.800 -0.034 0.000 2.135 85 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 85 Q C 2.401 178.362 176.000 -0.065 0.000 0.981 85 Q CA 1.411 57.200 55.803 -0.025 0.000 0.856 85 Q CB -0.343 28.392 28.738 -0.005 0.000 0.902 85 Q HN 0.326 nan 8.270 nan 0.000 0.425 86 C N 0.480 119.694 119.300 -0.145 0.000 2.429 86 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 86 C C 2.463 177.356 174.990 -0.163 0.000 1.262 86 C CA 0.706 59.615 59.018 -0.181 0.000 1.733 86 C CB -0.884 26.703 27.740 -0.256 0.000 2.010 86 C HN 0.539 nan 8.230 nan 0.000 0.483 87 H N -0.115 118.940 119.070 -0.024 0.000 2.389 87 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 87 H C 2.398 177.672 175.328 -0.090 0.000 1.081 87 H CA 1.857 57.893 56.048 -0.020 0.000 1.345 87 H CB -0.862 28.928 29.762 0.046 0.000 1.393 87 H HN 0.411 nan 8.280 nan 0.000 0.520 88 V N 1.632 121.535 119.914 -0.018 0.000 2.255 88 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 88 V C 2.100 178.003 176.094 -0.319 0.000 1.051 88 V CA 2.115 64.289 62.300 -0.210 0.000 1.018 88 V CB -0.367 31.303 31.823 -0.255 0.000 0.641 88 V HN 0.325 nan 8.190 nan 0.000 0.445 89 D N 0.372 120.648 120.400 -0.208 0.000 2.123 89 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 89 D C 2.203 178.411 176.300 -0.153 0.000 0.992 89 D CA 1.733 55.627 54.000 -0.176 0.000 0.833 89 D CB -0.418 40.346 40.800 -0.059 0.000 0.954 89 D HN 0.450 nan 8.370 nan 0.000 0.455 90 A N 0.773 123.531 122.820 -0.104 0.000 1.933 90 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 90 A C 2.203 179.711 177.584 -0.126 0.000 1.175 90 A CA 0.829 52.817 52.037 -0.081 0.000 0.628 90 A CB -0.387 18.596 19.000 -0.028 0.000 0.814 90 A HN 0.135 nan 8.150 nan 0.000 0.444 91 I N -0.412 120.050 120.570 -0.180 0.000 2.333 91 I HA -0.123 4.047 4.170 -0.000 0.000 0.246 91 I C 2.477 178.517 176.117 -0.128 0.000 1.106 91 I CA 0.964 62.132 61.300 -0.219 0.000 1.411 91 I CB -1.057 36.781 38.000 -0.270 0.000 1.082 91 I HN 0.129 nan 8.210 nan 0.000 0.420 92 V N 1.164 120.957 119.914 -0.202 0.000 2.343 92 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 92 V C 2.148 178.222 176.094 -0.033 0.000 1.051 92 V CA 1.882 64.070 62.300 -0.186 0.000 1.036 92 V CB -0.615 30.831 31.823 -0.629 0.000 0.654 92 V HN 0.316 nan 8.190 nan 0.000 0.451 93 D N -0.344 120.018 120.400 -0.063 0.000 2.144 93 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 93 D C 2.307 178.640 176.300 0.055 0.000 0.978 93 D CA 1.673 55.676 54.000 0.005 0.000 0.833 93 D CB -0.360 40.431 40.800 -0.015 0.000 0.961 93 D HN 0.385 nan 8.370 nan 0.000 0.470 94 T N 0.995 115.562 114.554 0.022 0.000 2.708 94 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 94 T C 2.218 176.990 174.700 0.119 0.000 1.037 94 T CA 0.587 62.708 62.100 0.035 0.000 1.146 94 T CB -0.295 68.540 68.868 -0.054 0.000 0.865 94 T HN 0.113 nan 8.240 nan 0.000 0.435 95 L N 0.701 122.014 121.223 0.149 0.000 2.017 95 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 95 L C 2.571 179.626 176.870 0.308 0.000 1.073 95 L CA 1.508 56.493 54.840 0.242 0.000 0.745 95 L CB -0.521 41.703 42.059 0.275 0.000 0.894 95 L HN 0.219 nan 8.230 nan 0.000 0.432 96 D N -0.255 120.350 120.400 0.343 0.000 2.144 96 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 96 D C 1.753 178.198 176.300 0.241 0.000 0.984 96 D CA 0.999 55.200 54.000 0.335 0.000 0.834 96 D CB 0.076 41.049 40.800 0.289 0.000 0.955 96 D HN 0.197 nan 8.370 nan 0.000 0.465 97 D N -0.689 119.832 120.400 0.202 0.000 2.123 97 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 97 D C 1.736 178.164 176.300 0.213 0.000 0.992 97 D CA 0.571 54.673 54.000 0.169 0.000 0.833 97 D CB -0.440 40.441 40.800 0.136 0.000 0.954 97 D HN 0.268 nan 8.370 nan 0.000 0.455 98 F N 1.069 121.101 119.950 0.137 0.000 2.146 98 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 98 F C 2.154 178.143 175.800 0.315 0.000 1.096 98 F CA 1.038 59.142 58.000 0.173 0.000 1.275 98 F CB -0.098 39.008 39.000 0.177 0.000 1.008 98 F HN -0.172 nan 8.300 nan 0.000 0.480 99 M N -0.659 119.112 119.600 0.285 0.000 2.374 99 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 99 M C 2.092 178.625 176.300 0.388 0.000 1.067 99 M CA 0.915 56.405 55.300 0.316 0.000 1.103 99 M CB -1.508 31.238 32.600 0.243 0.000 1.402 99 M HN 0.060 nan 8.290 nan 0.000 0.444 100 S N -0.205 115.635 115.700 0.233 0.000 2.461 100 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 100 S C 1.995 176.626 174.600 0.052 0.000 1.005 100 S CA 0.491 58.803 58.200 0.186 0.000 0.942 100 S CB -0.284 62.999 63.200 0.139 0.000 0.776 100 S HN 0.526 nan 8.310 nan 0.000 0.514 101 C N 0.933 120.171 119.300 -0.104 0.000 2.448 101 C HA 0.173 4.633 4.460 -0.000 0.000 0.280 101 C C 0.862 175.533 174.990 -0.532 0.000 1.398 101 C CA -0.498 58.325 59.018 -0.324 0.000 1.774 101 C CB -1.453 25.994 27.740 -0.488 0.000 1.888 101 C HN 0.404 nan 8.230 nan 0.000 0.519 102 F N 2.492 122.088 119.950 -0.591 0.000 2.495 102 F HA 0.248 4.775 4.527 -0.000 0.000 0.365 102 F C -1.801 173.498 175.800 -0.835 0.000 1.090 102 F CA -1.897 55.468 58.000 -1.057 0.000 1.235 102 F CB 0.151 38.154 39.000 -1.661 0.000 1.119 102 F HN 0.021 nan 8.300 nan 0.000 0.562 103 P HA 0.079 nan 4.420 nan 0.000 0.232 103 P C -0.198 177.122 177.300 0.034 0.000 1.814 103 P CA -0.259 62.762 63.100 -0.133 0.000 1.085 103 P CB -0.315 31.349 31.700 -0.060 0.000 1.901 104 W N 1.783 123.216 121.300 0.222 0.000 2.465 104 W HA -0.049 4.611 4.660 -0.000 0.000 0.268 104 W C 2.165 178.752 176.519 0.112 0.000 1.242 104 W CA 0.831 58.301 57.345 0.209 0.000 1.248 104 W CB -0.941 28.614 29.460 0.158 0.000 1.118 104 W HN 0.234 nan 8.180 nan 0.000 0.587 105 A N 0.121 123.107 122.820 0.278 0.000 1.855 105 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 105 A C 1.067 178.720 177.584 0.116 0.000 1.195 105 A CA 0.417 52.562 52.037 0.179 0.000 0.610 105 A CB -0.722 18.376 19.000 0.164 0.000 0.837 105 A HN 0.000 nan 8.150 nan 0.000 0.444 106 E N 0.590 120.846 120.200 0.093 0.000 3.311 106 E HA -0.127 4.223 4.350 -0.000 0.000 0.264 106 E C 0.087 176.711 176.600 0.040 0.000 0.875 106 E CA 0.438 56.872 56.400 0.056 0.000 0.969 106 E CB 0.267 29.992 29.700 0.042 0.000 0.910 106 E HN 0.309 nan 8.360 nan 0.000 0.548 107 K N 3.171 123.590 120.400 0.033 0.000 2.498 107 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 107 K C -0.371 176.235 176.600 0.010 0.000 1.033 107 K CA 0.023 56.323 56.287 0.021 0.000 1.138 107 K CB 0.249 32.766 32.500 0.027 0.000 0.860 107 K HN 0.229 nan 8.250 nan 0.000 0.490 108 K N 1.412 121.817 120.400 0.008 0.000 2.385 108 K HA 0.083 4.403 4.320 -0.000 0.000 0.229 108 K C 0.635 177.230 176.600 -0.008 0.000 1.089 108 K CA -0.236 56.053 56.287 0.002 0.000 1.060 108 K CB 1.179 33.683 32.500 0.005 0.000 1.698 108 K HN -0.139 nan 8.250 nan 0.000 0.469 109 Q N 2.367 122.157 119.800 -0.017 0.000 2.224 109 Q HA -0.287 4.053 4.340 -0.000 0.000 0.213 109 Q C 1.521 177.500 176.000 -0.034 0.000 0.998 109 Q CA 2.545 58.327 55.803 -0.035 0.000 0.895 109 Q CB 0.034 28.752 28.738 -0.032 0.000 0.926 109 Q HN 0.704 nan 8.270 nan 0.000 0.417 110 D N -1.541 118.849 120.400 -0.017 0.000 2.084 110 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 110 D C 1.817 178.114 176.300 -0.006 0.000 0.985 110 D CA 1.610 55.605 54.000 -0.010 0.000 0.826 110 D CB -0.681 40.118 40.800 -0.003 0.000 0.978 110 D HN 0.259 nan 8.370 nan 0.000 0.456 111 V N 1.588 121.500 119.914 -0.003 0.000 2.255 111 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 111 V C 2.856 178.956 176.094 0.010 0.000 1.051 111 V CA 2.269 64.570 62.300 0.002 0.000 1.018 111 V CB -0.852 30.972 31.823 0.001 0.000 0.641 111 V HN 0.253 nan 8.190 nan 0.000 0.445 112 K N 0.076 120.480 120.400 0.007 0.000 2.001 112 K HA -0.282 4.038 4.320 -0.000 0.000 0.214 112 K C 2.166 178.792 176.600 0.043 0.000 1.050 112 K CA 2.346 58.652 56.287 0.032 0.000 0.934 112 K CB -0.297 32.171 32.500 -0.054 0.000 0.718 112 K HN 0.571 nan 8.250 nan 0.000 0.443 113 E N 0.120 120.287 120.200 -0.056 0.000 2.130 113 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 113 E C 2.252 178.881 176.600 0.049 0.000 0.998 113 E CA 1.565 57.937 56.400 -0.047 0.000 0.806 113 E CB -0.033 29.639 29.700 -0.047 0.000 0.738 113 E HN 0.453 nan 8.360 nan 0.000 0.459 114 Q N -0.145 119.681 119.800 0.043 0.000 2.049 114 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 114 Q C 2.227 178.255 176.000 0.048 0.000 0.971 114 Q CA 0.881 56.714 55.803 0.049 0.000 0.833 114 Q CB 0.114 28.871 28.738 0.032 0.000 0.896 114 Q HN 0.180 nan 8.270 nan 0.000 0.434 115 M N -0.338 119.279 119.600 0.028 0.000 2.108 115 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 115 M C 1.823 178.046 176.300 -0.129 0.000 1.066 115 M CA 1.466 56.730 55.300 -0.060 0.000 1.107 115 M CB -0.729 31.814 32.600 -0.097 0.000 1.356 115 M HN 0.250 nan 8.290 nan 0.000 0.406 116 F N 0.604 120.435 119.950 -0.199 0.000 2.134 116 F HA -0.202 4.325 4.527 0.000 0.000 0.299 116 F C 2.430 178.193 175.800 -0.061 0.000 1.097 116 F CA 1.539 59.443 58.000 -0.159 0.000 1.264 116 F CB -0.906 37.966 39.000 -0.214 0.000 1.001 116 F HN 0.381 nan 8.300 nan 0.000 0.479 117 N N 0.472 119.258 118.700 0.143 0.000 2.120 117 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 117 N C 1.691 177.233 175.510 0.053 0.000 1.024 117 N CA 1.470 54.575 53.050 0.091 0.000 0.852 117 N CB -0.047 38.489 38.487 0.082 0.000 1.003 117 N HN 0.405 nan 8.380 nan 0.000 0.424 118 E N 0.816 121.060 120.200 0.072 0.000 2.017 118 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 118 E C 2.315 178.972 176.600 0.095 0.000 0.997 118 E CA 1.087 57.583 56.400 0.160 0.000 0.804 118 E CB -0.197 29.553 29.700 0.084 0.000 0.757 118 E HN 0.364 nan 8.360 nan 0.000 0.448 119 L N 0.792 121.952 121.223 -0.104 0.000 2.012 119 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 119 L C 2.634 179.568 176.870 0.106 0.000 1.073 119 L CA 1.060 55.801 54.840 -0.164 0.000 0.748 119 L CB -0.503 41.040 42.059 -0.859 0.000 0.891 119 L HN 0.170 nan 8.230 nan 0.000 0.431 120 L N -0.597 120.701 121.223 0.124 0.000 2.017 120 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 120 L C 2.791 179.713 176.870 0.086 0.000 1.073 120 L CA 2.108 57.083 54.840 0.224 0.000 0.745 120 L CB -0.843 41.357 42.059 0.235 0.000 0.894 120 L HN 0.485 nan 8.230 nan 0.000 0.432 121 T N -4.451 110.050 114.554 -0.089 0.000 3.035 121 T HA -0.089 4.261 4.350 -0.000 0.000 0.259 121 T C 1.391 175.845 174.700 -0.409 0.000 1.078 121 T CA 0.679 62.576 62.100 -0.338 0.000 1.132 121 T CB -0.304 68.184 68.868 -0.634 0.000 0.900 121 T HN 0.312 nan 8.240 nan 0.000 0.480 122 Y N 0.901 121.264 120.300 0.105 0.000 2.442 122 Y HA 0.449 4.999 4.550 -0.000 0.000 0.250 122 Y C 1.732 177.764 175.900 0.221 0.000 1.113 122 Y CA -0.517 57.660 58.100 0.130 0.000 1.273 122 Y CB 0.275 38.788 38.460 0.088 0.000 1.138 122 Y HN 0.212 nan 8.280 nan 0.000 0.522 123 N N -0.463 118.428 118.700 0.319 0.000 2.529 123 N HA 0.109 4.849 4.740 -0.000 0.000 0.231 123 N C 1.805 177.437 175.510 0.204 0.000 1.072 123 N CA 0.808 54.061 53.050 0.340 0.000 0.854 123 N CB -0.480 38.217 38.487 0.350 0.000 1.465 123 N HN 0.109 nan 8.380 nan 0.000 0.452 124 A N 1.716 124.653 122.820 0.196 0.000 1.917 124 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 124 A C -0.454 177.098 177.584 -0.053 0.000 1.182 124 A CA 1.686 53.712 52.037 -0.018 0.000 0.633 124 A CB -1.530 17.616 19.000 0.244 0.000 0.819 124 A HN 0.207 nan 8.150 nan 0.000 0.448 125 P HA -0.123 nan 4.420 nan 0.000 0.218 125 P C 0.687 177.900 177.300 -0.144 0.000 1.149 125 P CA 1.525 64.584 63.100 -0.068 0.000 0.817 125 P CB -0.211 31.412 31.700 -0.129 0.000 0.785 126 H N -1.740 117.318 119.070 -0.020 0.000 2.428 126 H HA -0.032 4.524 4.556 -0.000 0.000 0.296 126 H C 1.796 177.057 175.328 -0.112 0.000 1.062 126 H CA 0.746 56.771 56.048 -0.039 0.000 1.350 126 H CB -0.621 29.133 29.762 -0.014 0.000 1.403 126 H HN 0.016 nan 8.280 nan 0.000 0.533 127 L N -0.198 120.966 121.223 -0.099 0.000 2.072 127 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 127 L C 1.726 178.457 176.870 -0.231 0.000 1.079 127 L CA 1.329 56.038 54.840 -0.217 0.000 0.752 127 L CB -0.261 41.517 42.059 -0.469 0.000 0.906 127 L HN 0.201 nan 8.230 nan 0.000 0.436 128 M N -0.895 118.557 119.600 -0.247 0.000 2.159 128 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 128 M C 2.280 178.207 176.300 -0.621 0.000 1.063 128 M CA 1.558 56.617 55.300 -0.402 0.000 1.110 128 M CB -1.354 31.025 32.600 -0.368 0.000 1.374 128 M HN 0.405 nan 8.290 nan 0.000 0.411 129 Q N 0.960 120.543 119.800 -0.361 0.000 2.046 129 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 129 Q C 1.533 177.468 176.000 -0.107 0.000 0.975 129 Q CA 1.744 57.459 55.803 -0.146 0.000 0.836 129 Q CB -0.193 28.559 28.738 0.023 0.000 0.896 129 Q HN 0.380 nan 8.270 nan 0.000 0.428 130 D N -0.411 119.932 120.400 -0.094 0.000 2.104 130 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 130 D C 1.726 177.975 176.300 -0.085 0.000 0.994 130 D CA 0.905 54.868 54.000 -0.063 0.000 0.830 130 D CB -0.105 40.659 40.800 -0.060 0.000 0.959 130 D HN 0.213 nan 8.370 nan 0.000 0.452 131 L N 1.062 122.174 121.223 -0.185 0.000 2.046 131 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 131 L C 2.006 178.760 176.870 -0.194 0.000 1.077 131 L CA 1.555 56.249 54.840 -0.244 0.000 0.747 131 L CB -1.046 40.744 42.059 -0.449 0.000 0.896 131 L HN -0.013 nan 8.230 nan 0.000 0.432 132 D N -1.463 118.798 120.400 -0.231 0.000 2.117 132 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 132 D C 1.972 178.239 176.300 -0.056 0.000 0.987 132 D CA 1.510 55.427 54.000 -0.139 0.000 0.829 132 D CB 0.209 40.965 40.800 -0.074 0.000 0.961 132 D HN 0.241 nan 8.370 nan 0.000 0.460 133 T N -0.905 113.629 114.554 -0.033 0.000 2.777 133 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 133 T C 1.596 176.281 174.700 -0.025 0.000 1.040 133 T CA 1.123 63.213 62.100 -0.018 0.000 1.141 133 T CB -0.591 68.276 68.868 -0.001 0.000 0.868 133 T HN 0.278 nan 8.240 nan 0.000 0.444 134 Y N 1.570 121.799 120.300 -0.118 0.000 2.128 134 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 134 Y C 2.150 177.973 175.900 -0.127 0.000 1.154 134 Y CA 1.046 59.071 58.100 -0.124 0.000 1.149 134 Y CB -0.476 37.899 38.460 -0.142 0.000 0.976 134 Y HN 0.090 nan 8.280 nan 0.000 0.505 135 L N 0.225 121.427 121.223 -0.034 0.000 2.131 135 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 135 L C 1.980 178.756 176.870 -0.155 0.000 1.092 135 L CA 1.808 56.585 54.840 -0.104 0.000 0.759 135 L CB -1.193 40.812 42.059 -0.090 0.000 0.903 135 L HN 0.603 nan 8.230 nan 0.000 0.435 136 G N -0.912 107.811 108.800 -0.129 0.000 2.815 136 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.326 136 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.326 136 G C 0.937 175.785 174.900 -0.087 0.000 1.191 136 G CA 0.362 45.395 45.100 -0.111 0.000 0.965 136 G HN 1.006 nan 8.290 nan 0.000 0.564 137 G N 0.109 108.854 108.800 -0.092 0.000 3.528 137 G HA2 0.495 4.455 3.960 -0.000 0.000 0.266 137 G HA3 0.495 4.455 3.960 -0.000 0.000 0.266 137 G C 0.686 175.534 174.900 -0.086 0.000 1.004 137 G CA 0.621 45.674 45.100 -0.077 0.000 0.853 137 G HN 0.652 nan 8.290 nan 0.000 0.501 138 R N 0.263 120.704 120.500 -0.098 0.000 2.801 138 R HA 0.234 4.574 4.340 -0.000 0.000 0.273 138 R C 1.002 177.224 176.300 -0.129 0.000 1.080 138 R CA -0.100 55.945 56.100 -0.092 0.000 1.197 138 R CB 0.958 31.213 30.300 -0.076 0.000 1.109 138 R HN 0.222 nan 8.270 nan 0.000 0.535 139 E N 0.364 120.465 120.200 -0.164 0.000 2.086 139 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 139 E C -0.338 175.913 176.600 -0.581 0.000 0.975 139 E CA 0.724 56.879 56.400 -0.408 0.000 0.813 139 E CB 0.288 29.715 29.700 -0.455 0.000 0.768 139 E HN 0.366 nan 8.360 nan 0.000 0.457 140 W N -0.733 120.574 121.300 0.012 0.000 2.850 140 W HA 0.362 5.022 4.660 -0.000 0.000 0.349 140 W C 0.874 177.396 176.519 0.004 0.000 1.133 140 W CA -0.866 56.494 57.345 0.025 0.000 1.117 140 W CB 0.555 30.033 29.460 0.030 0.000 1.442 140 W HN -0.152 nan 8.180 nan 0.000 0.575 141 L N 0.875 122.279 121.223 0.303 0.000 2.017 141 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 141 L C 0.255 177.243 176.870 0.196 0.000 1.073 141 L CA 1.366 56.330 54.840 0.207 0.000 0.745 141 L CB -0.381 41.774 42.059 0.159 0.000 0.894 141 L HN 0.252 nan 8.230 nan 0.000 0.432 142 I N -1.298 119.366 120.570 0.157 0.000 2.545 142 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 142 I C 0.621 176.789 176.117 0.084 0.000 1.040 142 I CA -0.162 61.200 61.300 0.102 0.000 1.068 142 I CB 1.492 39.543 38.000 0.086 0.000 1.251 142 I HN 0.174 nan 8.210 nan 0.000 0.424 143 G N 4.901 113.738 108.800 0.062 0.000 2.601 143 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 143 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 143 G C 0.312 175.270 174.900 0.097 0.000 1.289 143 G CA 0.568 45.702 45.100 0.057 0.000 0.920 143 G HN 0.978 nan 8.290 nan 0.000 0.571 144 N N -0.063 118.691 118.700 0.090 0.000 2.299 144 N HA 0.316 5.056 4.740 -0.000 0.000 0.187 144 N C 0.804 176.452 175.510 0.229 0.000 1.099 144 N CA 1.213 54.354 53.050 0.152 0.000 0.867 144 N CB 0.336 38.883 38.487 0.099 0.000 0.974 144 N HN 1.381 nan 8.380 nan 0.000 0.477 145 S N -1.712 114.011 115.700 0.038 0.000 2.697 145 S HA 0.498 4.968 4.470 -0.000 0.000 0.289 145 S C -0.660 173.448 174.600 -0.821 0.000 1.149 145 S CA -0.950 57.060 58.200 -0.317 0.000 0.850 145 S CB 1.330 64.416 63.200 -0.189 0.000 1.151 145 S HN -0.055 nan 8.310 nan 0.000 0.491 146 V N 2.430 121.489 119.914 -1.426 0.000 2.740 146 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 146 V C 0.254 175.943 176.094 -0.676 0.000 1.054 146 V CA 1.069 62.572 62.300 -1.328 0.000 1.106 146 V CB 0.516 31.478 31.823 -1.435 0.000 0.957 146 V HN 1.278 nan 8.190 nan 0.000 0.486 147 T N 4.213 118.477 114.554 -0.484 0.000 2.888 147 T HA 0.381 4.731 4.350 -0.000 0.000 0.288 147 T C 0.753 175.193 174.700 -0.433 0.000 1.063 147 T CA -0.179 61.693 62.100 -0.380 0.000 1.010 147 T CB 1.301 70.033 68.868 -0.225 0.000 1.214 147 T HN 0.878 nan 8.240 nan 0.000 0.533 148 W N 0.244 121.234 121.300 -0.516 0.000 2.538 148 W HA 0.172 4.832 4.660 -0.000 0.000 0.254 148 W C 1.381 177.861 176.519 -0.066 0.000 1.249 148 W CA 0.532 57.626 57.345 -0.420 0.000 1.253 148 W CB -1.630 27.634 29.460 -0.327 0.000 1.130 148 W HN 0.788 nan 8.180 nan 0.000 0.618 149 A N 1.790 124.396 122.820 -0.357 0.000 1.897 149 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 149 A C 1.866 179.532 177.584 0.138 0.000 1.181 149 A CA 1.803 53.711 52.037 -0.215 0.000 0.620 149 A CB -0.837 18.000 19.000 -0.271 0.000 0.821 149 A HN 0.164 nan 8.150 nan 0.000 0.443 150 D N -0.646 119.866 120.400 0.187 0.000 2.144 150 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 150 D C 1.623 178.264 176.300 0.569 0.000 0.984 150 D CA 1.052 55.304 54.000 0.420 0.000 0.834 150 D CB -0.356 40.725 40.800 0.468 0.000 0.955 150 D HN 0.376 nan 8.370 nan 0.000 0.465 151 F N 0.610 120.706 119.950 0.242 0.000 2.069 151 F HA -0.193 4.334 4.527 0.000 0.000 0.298 151 F C 2.403 178.322 175.800 0.199 0.000 1.113 151 F CA 0.492 58.657 58.000 0.274 0.000 1.214 151 F CB -1.229 37.938 39.000 0.278 0.000 0.978 151 F HN -0.007 nan 8.300 nan 0.000 0.474 152 Y N -0.480 119.983 120.300 0.270 0.000 2.293 152 Y HA -0.250 4.300 4.550 -0.000 0.000 0.291 152 Y C 2.464 178.446 175.900 0.136 0.000 1.137 152 Y CA 1.290 59.461 58.100 0.118 0.000 1.202 152 Y CB -0.720 37.780 38.460 0.067 0.000 0.990 152 Y HN 0.285 nan 8.280 nan 0.000 0.537 153 W N 1.036 122.400 121.300 0.106 0.000 2.354 153 W HA -0.226 4.434 4.660 0.000 0.000 0.315 153 W C 2.081 178.609 176.519 0.016 0.000 1.206 153 W CA 1.986 59.350 57.345 0.032 0.000 1.290 153 W CB -0.360 29.148 29.460 0.080 0.000 1.152 153 W HN 0.113 nan 8.180 nan 0.000 0.489 154 E N 1.230 121.298 120.200 -0.221 0.000 2.051 154 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 154 E C 2.159 178.551 176.600 -0.345 0.000 0.991 154 E CA 1.982 58.175 56.400 -0.346 0.000 0.799 154 E CB -0.794 28.934 29.700 0.047 0.000 0.748 154 E HN 0.441 nan 8.360 nan 0.000 0.449 155 I N 0.397 120.796 120.570 -0.286 0.000 2.163 155 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 155 I C 2.803 178.698 176.117 -0.370 0.000 1.085 155 I CA 1.236 62.324 61.300 -0.353 0.000 1.347 155 I CB -0.331 37.400 38.000 -0.449 0.000 1.044 155 I HN 0.223 nan 8.210 nan 0.000 0.408 156 C N 0.392 119.416 119.300 -0.461 0.000 2.453 156 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 156 C C 3.290 178.078 174.990 -0.337 0.000 1.262 156 C CA 1.341 60.128 59.018 -0.384 0.000 1.718 156 C CB -1.148 26.384 27.740 -0.347 0.000 2.031 156 C HN 0.650 nan 8.230 nan 0.000 0.480 157 S N 0.310 115.646 115.700 -0.607 0.000 2.399 157 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 157 S C 1.534 175.932 174.600 -0.336 0.000 1.022 157 S CA 2.061 59.882 58.200 -0.633 0.000 0.983 157 S CB -1.002 61.398 63.200 -1.334 0.000 0.803 157 S HN 0.628 nan 8.310 nan 0.000 0.480 158 T N 2.549 116.924 114.554 -0.298 0.000 2.622 158 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 158 T C 2.026 176.661 174.700 -0.109 0.000 1.047 158 T CA 2.148 64.147 62.100 -0.169 0.000 1.159 158 T CB -1.096 67.693 68.868 -0.131 0.000 0.863 158 T HN 0.590 nan 8.240 nan 0.000 0.422 159 T N 2.562 117.062 114.554 -0.090 0.000 2.652 159 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 159 T C 1.980 176.751 174.700 0.119 0.000 1.039 159 T CA 0.994 63.103 62.100 0.015 0.000 1.153 159 T CB -0.570 68.320 68.868 0.036 0.000 0.863 159 T HN 0.249 nan 8.240 nan 0.000 0.428 160 L N 0.425 121.693 121.223 0.075 0.000 2.261 160 L HA -0.060 4.280 4.340 -0.000 0.000 0.216 160 L C 2.304 179.256 176.870 0.137 0.000 1.114 160 L CA 0.903 55.831 54.840 0.146 0.000 0.777 160 L CB -0.579 41.551 42.059 0.119 0.000 0.910 160 L HN 0.283 nan 8.230 nan 0.000 0.440 161 L N -1.465 119.776 121.223 0.030 0.000 2.240 161 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 161 L C 2.421 179.269 176.870 -0.037 0.000 1.106 161 L CA 0.184 55.028 54.840 0.006 0.000 0.793 161 L CB -0.194 41.845 42.059 -0.033 0.000 0.927 161 L HN 0.024 nan 8.230 nan 0.000 0.446 162 V N -0.280 119.559 119.914 -0.125 0.000 2.332 162 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 162 V C 1.980 177.837 176.094 -0.396 0.000 1.055 162 V CA 2.091 64.183 62.300 -0.345 0.000 1.038 162 V CB -0.523 30.937 31.823 -0.604 0.000 0.651 162 V HN 0.320 nan 8.190 nan 0.000 0.450 163 F N -0.499 119.491 119.950 0.066 0.000 2.619 163 F HA 0.263 4.790 4.527 -0.000 0.000 0.293 163 F C 1.275 177.124 175.800 0.082 0.000 1.119 163 F CA 0.415 58.468 58.000 0.088 0.000 1.445 163 F CB 0.310 39.409 39.000 0.165 0.000 1.119 163 F HN -0.019 nan 8.300 nan 0.000 0.573 164 K N 0.657 121.184 120.400 0.212 0.000 2.756 164 K HA 0.253 4.573 4.320 -0.000 0.000 0.218 164 K C -2.548 174.106 176.600 0.089 0.000 1.057 164 K CA -1.542 54.833 56.287 0.147 0.000 1.056 164 K CB 1.260 33.866 32.500 0.176 0.000 1.235 164 K HN -0.222 nan 8.250 nan 0.000 0.547 165 P HA -0.115 nan 4.420 nan 0.000 0.219 165 P C 0.209 177.532 177.300 0.038 0.000 1.150 165 P CA 0.972 64.089 63.100 0.028 0.000 0.814 165 P CB 0.170 31.876 31.700 0.009 0.000 0.787 166 D N -0.953 119.473 120.400 0.042 0.000 2.336 166 D HA -0.064 4.576 4.640 -0.000 0.000 0.229 166 D C 1.668 178.006 176.300 0.063 0.000 1.061 166 D CA -0.048 53.977 54.000 0.041 0.000 0.875 166 D CB -1.080 39.735 40.800 0.026 0.000 0.904 166 D HN 0.019 nan 8.370 nan 0.000 0.525 167 L N 0.036 121.310 121.223 0.085 0.000 2.021 167 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 167 L C 1.355 178.330 176.870 0.175 0.000 1.074 167 L CA 1.762 56.675 54.840 0.121 0.000 0.760 167 L CB -0.187 41.949 42.059 0.129 0.000 0.889 167 L HN 0.171 nan 8.230 nan 0.000 0.433 168 L N -0.711 120.613 121.223 0.168 0.000 3.034 168 L HA 0.160 4.500 4.340 -0.000 0.000 0.245 168 L C 0.897 177.850 176.870 0.138 0.000 1.295 168 L CA -0.394 54.586 54.840 0.233 0.000 1.068 168 L CB -0.315 41.883 42.059 0.233 0.000 1.426 168 L HN 0.103 nan 8.230 nan 0.000 0.531 169 D N 0.669 121.108 120.400 0.064 0.000 2.123 169 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 169 D C 1.470 177.717 176.300 -0.088 0.000 0.976 169 D CA 1.210 55.206 54.000 -0.006 0.000 0.831 169 D CB 0.188 40.980 40.800 -0.013 0.000 0.974 169 D HN 0.235 nan 8.370 nan 0.000 0.469 170 N N -0.167 118.388 118.700 -0.241 0.000 2.383 170 N HA -0.016 4.724 4.740 -0.000 0.000 0.192 170 N C -0.410 174.756 175.510 -0.573 0.000 1.141 170 N CA 0.258 53.054 53.050 -0.423 0.000 0.851 170 N CB 0.002 38.174 38.487 -0.524 0.000 0.976 170 N HN 0.376 nan 8.380 nan 0.000 0.465 171 H N -0.708 118.372 119.070 0.015 0.000 2.386 171 H HA 0.206 4.762 4.556 -0.000 0.000 0.232 171 H C -1.569 173.779 175.328 0.033 0.000 1.416 171 H CA -1.357 54.702 56.048 0.018 0.000 1.285 171 H CB 1.112 30.890 29.762 0.026 0.000 1.625 171 H HN 0.038 nan 8.280 nan 0.000 0.521 172 P HA -0.194 nan 4.420 nan 0.000 0.219 172 P C 1.326 178.667 177.300 0.068 0.000 1.146 172 P CA 1.030 64.168 63.100 0.064 0.000 0.808 172 P CB 0.482 32.196 31.700 0.024 0.000 0.779 173 R N -0.488 120.047 120.500 0.060 0.000 2.120 173 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 173 R C 2.509 178.834 176.300 0.042 0.000 1.123 173 R CA 0.957 57.073 56.100 0.027 0.000 0.975 173 R CB -0.693 29.606 30.300 -0.002 0.000 0.866 173 R HN 0.296 nan 8.270 nan 0.000 0.446 174 L N -0.044 121.234 121.223 0.091 0.000 2.131 174 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 174 L C 2.322 179.394 176.870 0.335 0.000 1.087 174 L CA 0.607 55.545 54.840 0.162 0.000 0.767 174 L CB -0.299 41.848 42.059 0.147 0.000 0.917 174 L HN -0.029 nan 8.230 nan 0.000 0.441 175 V N -0.466 119.588 119.914 0.233 0.000 2.343 175 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 175 V C 2.561 178.741 176.094 0.143 0.000 1.051 175 V CA 2.346 64.756 62.300 0.183 0.000 1.036 175 V CB -0.918 30.975 31.823 0.117 0.000 0.654 175 V HN 0.464 nan 8.190 nan 0.000 0.451 176 T N 0.670 115.284 114.554 0.099 0.000 2.720 176 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 176 T C 1.916 176.652 174.700 0.060 0.000 1.037 176 T CA 1.843 63.973 62.100 0.050 0.000 1.144 176 T CB -0.392 68.478 68.868 0.002 0.000 0.864 176 T HN 0.303 nan 8.240 nan 0.000 0.444 177 L N 1.181 122.467 121.223 0.105 0.000 2.042 177 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 177 L C 2.456 179.502 176.870 0.293 0.000 1.076 177 L CA 1.685 56.619 54.840 0.156 0.000 0.749 177 L CB -0.458 41.718 42.059 0.194 0.000 0.893 177 L HN 0.083 nan 8.230 nan 0.000 0.432 178 R N -0.726 119.968 120.500 0.324 0.000 2.073 178 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 178 R C 2.314 178.708 176.300 0.156 0.000 1.134 178 R CA 1.311 57.540 56.100 0.214 0.000 0.952 178 R CB -0.308 30.055 30.300 0.105 0.000 0.850 178 R HN 0.250 nan 8.270 nan 0.000 0.433 179 K N 1.062 121.534 120.400 0.121 0.000 2.063 179 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 179 K C 1.941 178.606 176.600 0.108 0.000 1.048 179 K CA 1.513 57.853 56.287 0.089 0.000 0.928 179 K CB -0.093 32.443 32.500 0.059 0.000 0.713 179 K HN 0.186 nan 8.250 nan 0.000 0.442 180 K N 0.335 120.800 120.400 0.109 0.000 2.057 180 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 180 K C 2.139 178.933 176.600 0.323 0.000 1.049 180 K CA 1.022 57.388 56.287 0.132 0.000 0.931 180 K CB -0.084 32.356 32.500 -0.099 0.000 0.714 180 K HN -0.097 nan 8.250 nan 0.000 0.440 181 V N 1.667 121.805 119.914 0.374 0.000 2.307 181 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 181 V C 2.055 178.278 176.094 0.214 0.000 1.045 181 V CA 1.670 64.215 62.300 0.408 0.000 1.024 181 V CB -0.455 31.624 31.823 0.426 0.000 0.651 181 V HN 0.341 nan 8.190 nan 0.000 0.449 182 Q N -0.264 119.627 119.800 0.152 0.000 2.364 182 Q HA -0.075 4.265 4.340 -0.000 0.000 0.209 182 Q C 2.145 178.187 176.000 0.071 0.000 0.977 182 Q CA 1.362 57.210 55.803 0.074 0.000 0.885 182 Q CB -0.260 28.514 28.738 0.060 0.000 0.941 182 Q HN 0.690 nan 8.270 nan 0.000 0.464 183 A N 0.485 123.376 122.820 0.117 0.000 2.132 183 A HA 0.095 4.415 4.320 -0.000 0.000 0.213 183 A C 0.901 178.564 177.584 0.132 0.000 1.154 183 A CA -0.224 51.879 52.037 0.110 0.000 0.753 183 A CB 0.033 19.100 19.000 0.112 0.000 0.826 183 A HN 0.214 nan 8.150 nan 0.000 0.469 184 I N 1.241 121.921 120.570 0.183 0.000 2.742 184 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 184 I C -1.389 174.804 176.117 0.126 0.000 1.186 184 I CA -1.121 60.304 61.300 0.208 0.000 1.417 184 I CB 0.678 38.866 38.000 0.313 0.000 1.377 184 I HN 0.102 nan 8.210 nan 0.000 0.556 185 P HA -0.315 nan 4.420 nan 0.000 0.216 185 P C 1.430 178.759 177.300 0.047 0.000 1.167 185 P CA 1.985 65.119 63.100 0.057 0.000 0.914 185 P CB 0.167 31.891 31.700 0.040 0.000 0.793 186 A N -1.213 121.634 122.820 0.045 0.000 1.972 186 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 186 A C 2.305 179.921 177.584 0.054 0.000 1.169 186 A CA 1.829 53.894 52.037 0.047 0.000 0.635 186 A CB -1.565 17.441 19.000 0.011 0.000 0.810 186 A HN 0.082 nan 8.150 nan 0.000 0.446 187 V N -0.562 119.360 119.914 0.012 0.000 2.346 187 V HA -0.122 3.998 4.120 -0.000 0.000 0.244 187 V C 3.022 179.070 176.094 -0.076 0.000 1.037 187 V CA 1.553 63.762 62.300 -0.153 0.000 1.029 187 V CB -1.139 30.495 31.823 -0.316 0.000 0.663 187 V HN 0.583 nan 8.190 nan 0.000 0.454 188 A N 0.754 123.562 122.820 -0.020 0.000 1.908 188 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 188 A C 2.072 179.652 177.584 -0.008 0.000 1.181 188 A CA 2.224 54.254 52.037 -0.011 0.000 0.627 188 A CB -0.708 18.300 19.000 0.014 0.000 0.818 188 A HN 0.597 nan 8.150 nan 0.000 0.445 189 N N -0.928 117.788 118.700 0.027 0.000 2.058 189 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 189 N C 1.648 177.197 175.510 0.066 0.000 1.037 189 N CA 1.496 54.572 53.050 0.043 0.000 0.848 189 N CB -0.646 37.881 38.487 0.067 0.000 1.021 189 N HN 0.839 nan 8.380 nan 0.000 0.422 190 W N 2.216 123.474 121.300 -0.069 0.000 2.338 190 W HA -0.099 4.561 4.660 -0.000 0.000 0.304 190 W C 1.605 178.091 176.519 -0.055 0.000 1.212 190 W CA 0.804 58.114 57.345 -0.059 0.000 1.264 190 W CB -0.288 29.115 29.460 -0.094 0.000 1.142 190 W HN -0.009 nan 8.180 nan 0.000 0.512 191 I N 1.102 121.527 120.570 -0.242 0.000 2.454 191 I HA -0.328 3.842 4.170 -0.000 0.000 0.254 191 I C 2.233 178.186 176.117 -0.273 0.000 1.156 191 I CA 1.451 62.580 61.300 -0.286 0.000 1.433 191 I CB -0.382 37.544 38.000 -0.124 0.000 1.082 191 I HN -0.035 nan 8.210 nan 0.000 0.432 192 K N 0.184 120.462 120.400 -0.203 0.000 2.128 192 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 192 K C 2.258 178.737 176.600 -0.201 0.000 1.050 192 K CA 0.519 56.711 56.287 -0.158 0.000 0.966 192 K CB -0.053 32.395 32.500 -0.087 0.000 0.759 192 K HN 0.134 nan 8.250 nan 0.000 0.454 193 R N 2.147 122.505 120.500 -0.236 0.000 2.090 193 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 193 R C 0.613 176.667 176.300 -0.409 0.000 1.110 193 R CA 0.502 56.466 56.100 -0.226 0.000 0.973 193 R CB 0.049 30.308 30.300 -0.069 0.000 0.869 193 R HN 0.084 nan 8.270 nan 0.000 0.440 194 R N 1.789 121.786 120.500 -0.839 0.000 2.679 194 R HA 0.157 4.497 4.340 -0.000 0.000 0.268 194 R C -2.335 173.724 176.300 -0.401 0.000 1.044 194 R CA -1.435 54.104 56.100 -0.935 0.000 1.105 194 R CB -0.428 29.007 30.300 -1.442 0.000 0.989 194 R HN -0.052 nan 8.270 nan 0.000 0.447 195 P HA -0.073 nan 4.420 nan 0.000 0.265 195 P C -1.031 176.203 177.300 -0.111 0.000 1.187 195 P CA 0.009 63.041 63.100 -0.113 0.000 0.766 195 P CB 0.528 32.206 31.700 -0.037 0.000 0.820 196 Q N 2.411 122.158 119.800 -0.088 0.000 2.553 196 Q HA 0.217 4.557 4.340 -0.000 0.000 0.221 196 Q C -0.406 175.563 176.000 -0.051 0.000 1.219 196 Q CA -0.125 55.632 55.803 -0.077 0.000 0.955 196 Q CB -0.748 27.945 28.738 -0.074 0.000 1.399 196 Q HN 0.510 nan 8.270 nan 0.000 0.551 197 T N -0.975 113.557 114.554 -0.038 0.000 2.944 197 T HA 0.353 4.703 4.350 -0.000 0.000 0.284 197 T C 0.840 175.520 174.700 -0.033 0.000 1.010 197 T CA -0.856 61.230 62.100 -0.024 0.000 1.025 197 T CB 1.605 70.475 68.868 0.004 0.000 1.079 197 T HN 0.546 nan 8.240 nan 0.000 0.516 198 K N 0.198 120.577 120.400 -0.035 0.000 2.025 198 K HA 0.102 4.422 4.320 -0.000 0.000 0.207 198 K C 0.476 177.051 176.600 -0.042 0.000 1.049 198 K CA 0.813 57.068 56.287 -0.052 0.000 0.933 198 K CB -0.135 32.335 32.500 -0.049 0.000 0.714 198 K HN 0.613 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.217 121.223 -0.010 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 199 L CB 0.000 42.067 42.059 0.013 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502