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 1kxq_1_D DATA FIRST_RESID 1 DATA SEQUENCE QYAPQTQSGR TSIVHLFEWR WVDIALEcER YLGPKGFGGV QVSPPNENIV DATA SEQUENCE VTNPSRPWWE RYQPVSYKLc TRSGNENEFR DMVTRcNNVG VRIYVDAVIN DATA SEQUENCE HMCGSGAAAG TGTTcGSYCN PGSREFPAVP YSAWDFNDGK cKTASGGIES DATA SEQUENCE YNDPYQVRDc QLVGLLDLAL EKDYVRSMIA DYLNKLIDIG VAGFRIDASK DATA SEQUENCE HMWPGDIKAV LDKLHNLNTN WFPAGSRPFI FQEVIDLGGE AIKSSEYFGN DATA SEQUENCE GRVTEFKYGA KLGTVVRKWS GEKMSYLKNW GEGWGFMPSD RALVFVDNHD DATA SEQUENCE NQRGHGAGGS SILTFWDARL YKIAVGFMLA HPYGFTRVMS SYRWARNFVN DATA SEQUENCE GEDVNDWIGP PNNNGVIKEV TINADTTcGN DWVcEHRWRE IRNMVWFRNV DATA SEQUENCE VDGQPFANWW DNGSNQVAFG RGNRGFIVFN NDDWQLSSTL QTGLPGGTYc DATA SEQUENCE DVISGDKVGN ScTGIKVYVS SDGTAQFSIS NSAEDPFIAI HAESKL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.864 176.000 -0.226 0.000 1.003 1 Q CA 0.000 55.628 55.803 -0.291 0.000 1.022 1 Q CB 0.000 28.443 28.738 -0.492 0.000 1.108 2 Y N 1.137 121.527 120.300 0.150 0.000 2.503 2 Y HA 0.482 5.032 4.550 -0.000 0.000 0.278 2 Y C 1.249 177.247 175.900 0.163 0.000 1.111 2 Y CA 0.347 58.553 58.100 0.178 0.000 1.270 2 Y CB 0.425 38.919 38.460 0.056 0.000 1.063 2 Y HN 0.044 nan 8.280 nan 0.000 0.548 3 A N 3.090 126.016 122.820 0.177 0.000 2.409 3 A HA 0.228 4.548 4.320 -0.000 0.000 0.267 3 A C -1.381 175.997 177.584 -0.344 0.000 1.127 3 A CA -1.270 50.722 52.037 -0.075 0.000 0.795 3 A CB 0.154 19.142 19.000 -0.020 0.000 1.061 3 A HN 0.091 nan 8.150 nan 0.000 0.502 4 P HA -0.153 nan 4.420 nan 0.000 0.223 4 P C -0.164 176.895 177.300 -0.402 0.000 1.151 4 P CA 0.790 63.040 63.100 -1.418 0.000 0.787 4 P CB 0.146 30.782 31.700 -1.774 0.000 0.788 5 Q N -0.842 118.842 119.800 -0.193 0.000 2.503 5 Q HA -0.110 4.230 4.340 -0.000 0.000 0.267 5 Q C 0.234 176.317 176.000 0.140 0.000 1.030 5 Q CA 1.308 57.138 55.803 0.045 0.000 1.041 5 Q CB -3.295 25.483 28.738 0.066 0.000 1.406 5 Q HN 0.484 nan 8.270 nan 0.000 0.524 6 T N -3.070 111.503 114.554 0.032 0.000 2.849 6 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 6 T C 0.526 175.246 174.700 0.033 0.000 1.004 6 T CA -0.640 61.500 62.100 0.067 0.000 1.021 6 T CB 1.764 70.677 68.868 0.075 0.000 1.013 6 T HN 0.244 nan 8.240 nan 0.000 0.527 7 Q N 0.577 120.385 119.800 0.014 0.000 2.432 7 Q HA 0.197 4.536 4.340 -0.000 0.000 0.264 7 Q C -0.239 175.749 176.000 -0.020 0.000 1.035 7 Q CA -0.126 55.671 55.803 -0.011 0.000 0.908 7 Q CB 0.375 29.100 28.738 -0.022 0.000 1.280 7 Q HN 0.774 nan 8.270 nan 0.000 0.455 8 S N 1.415 117.099 115.700 -0.027 0.000 2.537 8 S HA 0.302 4.772 4.470 -0.000 0.000 0.286 8 S C 0.802 175.361 174.600 -0.068 0.000 1.299 8 S CA 0.465 58.641 58.200 -0.040 0.000 1.067 8 S CB 0.584 63.763 63.200 -0.035 0.000 0.864 8 S HN 0.972 nan 8.310 nan 0.000 0.494 9 G N 2.969 111.715 108.800 -0.089 0.000 2.175 9 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 9 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 9 G C -0.084 174.704 174.900 -0.187 0.000 0.982 9 G CA -0.363 44.647 45.100 -0.151 0.000 0.641 9 G HN 0.643 nan 8.290 nan 0.000 0.527 10 R N 0.195 120.627 120.500 -0.114 0.000 2.445 10 R HA 0.602 4.942 4.340 -0.000 0.000 0.308 10 R C 0.902 177.174 176.300 -0.047 0.000 0.961 10 R CA 0.154 56.192 56.100 -0.103 0.000 0.862 10 R CB 1.280 31.558 30.300 -0.035 0.000 1.144 10 R HN 0.314 nan 8.270 nan 0.000 0.447 11 T N -2.871 111.619 114.554 -0.108 0.000 3.058 11 T HA 0.244 4.594 4.350 -0.000 0.000 0.278 11 T C 0.303 174.760 174.700 -0.405 0.000 0.974 11 T CA -0.246 61.790 62.100 -0.108 0.000 0.893 11 T CB 0.497 69.279 68.868 -0.144 0.000 1.138 11 T HN 0.282 nan 8.240 nan 0.000 0.529 12 S N 1.870 117.360 115.700 -0.351 0.000 2.627 12 S HA 0.826 5.296 4.470 -0.000 0.000 0.283 12 S C -0.967 173.536 174.600 -0.161 0.000 1.127 12 S CA -0.925 56.981 58.200 -0.491 0.000 0.863 12 S CB 1.823 64.813 63.200 -0.349 0.000 1.121 12 S HN 0.509 nan 8.310 nan 0.000 0.479 13 I N -0.484 120.005 120.570 -0.136 0.000 2.846 13 I HA 0.844 5.013 4.170 -0.000 0.000 0.307 13 I C -0.794 175.389 176.117 0.110 0.000 1.053 13 I CA -1.134 60.221 61.300 0.092 0.000 1.050 13 I CB 1.142 39.190 38.000 0.079 0.000 1.239 13 I HN 0.493 nan 8.210 nan 0.000 0.439 14 V N 3.817 123.824 119.914 0.155 0.000 2.604 14 V HA 0.447 4.566 4.120 -0.000 0.000 0.305 14 V C -1.093 175.036 176.094 0.058 0.000 1.043 14 V CA -0.365 61.987 62.300 0.086 0.000 0.888 14 V CB 1.563 33.365 31.823 -0.035 0.000 0.995 14 V HN 0.948 nan 8.190 nan 0.000 0.429 15 H N 6.838 125.880 119.070 -0.047 0.000 2.846 15 H HA 0.411 4.966 4.556 -0.000 0.000 0.278 15 H C -0.446 174.819 175.328 -0.105 0.000 1.117 15 H CA -0.506 55.537 56.048 -0.008 0.000 1.406 15 H CB 0.540 30.326 29.762 0.039 0.000 1.445 15 H HN 0.628 nan 8.280 nan 0.000 0.469 16 L N 7.720 128.854 121.223 -0.148 0.000 2.422 16 L HA 0.137 4.477 4.340 -0.000 0.000 0.256 16 L C 0.217 176.976 176.870 -0.185 0.000 1.202 16 L CA -0.508 53.927 54.840 -0.674 0.000 1.119 16 L CB -0.555 40.800 42.059 -1.173 0.000 1.383 16 L HN 0.549 nan 8.230 nan 0.000 0.411 17 F N 4.350 124.071 119.950 -0.380 0.000 2.571 17 F HA -0.070 4.457 4.527 -0.000 0.000 0.390 17 F C 1.142 177.172 175.800 0.383 0.000 1.043 17 F CA 0.285 58.136 58.000 -0.248 0.000 1.164 17 F CB 0.182 38.922 39.000 -0.434 0.000 1.049 17 F HN 0.534 nan 8.300 nan 0.000 0.552 18 E N 2.658 122.925 120.200 0.112 0.000 3.496 18 E HA -0.284 4.066 4.350 -0.000 0.000 0.300 18 E C -0.740 175.998 176.600 0.231 0.000 0.877 18 E CA 0.818 57.253 56.400 0.059 0.000 1.050 18 E CB -1.523 28.059 29.700 -0.196 0.000 1.532 18 E HN 0.637 nan 8.360 nan 0.000 0.447 19 W N 1.529 122.782 121.300 -0.077 0.000 2.150 19 W HA 0.220 4.880 4.660 -0.000 0.000 0.341 19 W C 1.476 177.842 176.519 -0.255 0.000 1.276 19 W CA -0.088 57.094 57.345 -0.272 0.000 1.238 19 W CB 0.300 29.601 29.460 -0.264 0.000 1.128 19 W HN -0.099 nan 8.180 nan 0.000 0.581 20 R N 1.633 122.060 120.500 -0.121 0.000 2.531 20 R HA 0.123 4.463 4.340 -0.000 0.000 0.273 20 R C 0.966 177.299 176.300 0.055 0.000 1.070 20 R CA -0.418 55.538 56.100 -0.239 0.000 1.112 20 R CB 0.587 30.767 30.300 -0.199 0.000 1.049 20 R HN 0.691 nan 8.270 nan 0.000 0.508 21 W N 1.022 122.377 121.300 0.092 0.000 2.342 21 W HA -0.208 4.452 4.660 -0.000 0.000 0.297 21 W C 1.972 178.510 176.519 0.031 0.000 1.213 21 W CA 0.410 57.796 57.345 0.069 0.000 1.251 21 W CB -0.339 29.177 29.460 0.095 0.000 1.136 21 W HN 0.469 nan 8.180 nan 0.000 0.526 22 V N -1.878 118.173 119.914 0.228 0.000 2.490 22 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 22 V C 1.623 177.771 176.094 0.089 0.000 1.061 22 V CA 2.191 64.566 62.300 0.125 0.000 1.064 22 V CB -0.833 31.030 31.823 0.067 0.000 0.670 22 V HN 0.058 nan 8.190 nan 0.000 0.461 23 D N 0.529 120.970 120.400 0.068 0.000 2.162 23 D HA 0.052 4.692 4.640 -0.000 0.000 0.203 23 D C 2.207 178.634 176.300 0.213 0.000 0.967 23 D CA 1.573 55.599 54.000 0.043 0.000 0.840 23 D CB 0.023 40.717 40.800 -0.177 0.000 0.972 23 D HN 0.503 nan 8.370 nan 0.000 0.482 24 I N 1.350 122.088 120.570 0.280 0.000 2.252 24 I HA -0.216 3.953 4.170 -0.000 0.000 0.245 24 I C 2.561 178.738 176.117 0.101 0.000 1.102 24 I CA 0.757 62.190 61.300 0.221 0.000 1.385 24 I CB -0.250 37.879 38.000 0.215 0.000 1.064 24 I HN -0.101 nan 8.210 nan 0.000 0.414 25 A N 1.247 124.119 122.820 0.087 0.000 1.883 25 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 25 A C 2.321 179.929 177.584 0.041 0.000 1.186 25 A CA 1.573 53.628 52.037 0.029 0.000 0.624 25 A CB -0.924 18.094 19.000 0.030 0.000 0.822 25 A HN 0.376 nan 8.150 nan 0.000 0.444 26 L N -1.158 120.104 121.223 0.065 0.000 2.046 26 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 26 L C 2.671 179.594 176.870 0.088 0.000 1.077 26 L CA 1.747 56.625 54.840 0.064 0.000 0.747 26 L CB -0.400 41.692 42.059 0.056 0.000 0.896 26 L HN 0.492 nan 8.230 nan 0.000 0.432 27 E N -0.445 119.830 120.200 0.125 0.000 2.153 27 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 27 E C 2.234 178.898 176.600 0.105 0.000 0.988 27 E CA 1.384 57.877 56.400 0.155 0.000 0.811 27 E CB -0.208 29.616 29.700 0.207 0.000 0.746 27 E HN 0.430 nan 8.360 nan 0.000 0.466 28 c N 0.536 119.163 118.600 0.044 0.000 2.432 28 c HA -0.095 4.475 4.570 -0.000 0.000 0.277 28 c C 2.362 176.474 174.090 0.035 0.000 1.249 28 c CA 1.190 57.527 56.329 0.013 0.000 1.725 28 c CB -0.867 41.623 42.510 -0.033 0.000 2.028 28 c HN 0.544 nan 8.230 nan 0.000 0.477 29 E N 0.497 120.721 120.200 0.040 0.000 2.046 29 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 29 E C 2.343 178.982 176.600 0.065 0.000 0.982 29 E CA 0.966 57.392 56.400 0.043 0.000 0.800 29 E CB -0.248 29.474 29.700 0.035 0.000 0.756 29 E HN 0.693 nan 8.360 nan 0.000 0.449 30 R N -0.821 119.736 120.500 0.094 0.000 2.240 30 R HA -0.039 4.301 4.340 -0.000 0.000 0.203 30 R C 1.228 177.641 176.300 0.188 0.000 1.011 30 R CA 1.100 57.272 56.100 0.119 0.000 1.007 30 R CB 0.055 30.426 30.300 0.119 0.000 0.911 30 R HN 0.273 nan 8.270 nan 0.000 0.468 31 Y N -0.076 120.249 120.300 0.042 0.000 3.147 31 Y HA 0.245 4.794 4.550 -0.000 0.000 0.219 31 Y C 1.701 177.641 175.900 0.066 0.000 1.021 31 Y CA -0.263 57.867 58.100 0.050 0.000 1.440 31 Y CB 0.163 38.644 38.460 0.035 0.000 1.472 31 Y HN -0.150 nan 8.280 nan 0.000 0.408 32 L N 0.425 121.686 121.223 0.064 0.000 2.042 32 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 32 L C 2.479 179.409 176.870 0.101 0.000 1.076 32 L CA 1.733 56.565 54.840 -0.014 0.000 0.749 32 L CB -1.082 40.945 42.059 -0.054 0.000 0.893 32 L HN 0.493 nan 8.230 nan 0.000 0.432 33 G N 0.460 109.296 108.800 0.060 0.000 2.453 33 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 33 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 33 G C -0.626 174.329 174.900 0.090 0.000 1.201 33 G CA 0.689 45.831 45.100 0.071 0.000 0.784 33 G HN 0.310 nan 8.290 nan 0.000 0.545 34 P HA -0.012 nan 4.420 nan 0.000 0.218 34 P C 1.343 178.690 177.300 0.079 0.000 1.148 34 P CA 1.143 64.270 63.100 0.045 0.000 0.822 34 P CB 0.095 31.788 31.700 -0.011 0.000 0.784 35 K N -1.356 119.055 120.400 0.018 0.000 2.458 35 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 35 K C 1.153 178.029 176.600 0.461 0.000 1.024 35 K CA 0.563 56.920 56.287 0.117 0.000 1.108 35 K CB -0.999 31.377 32.500 -0.207 0.000 0.846 35 K HN 0.100 nan 8.250 nan 0.000 0.518 36 G N 0.416 109.457 108.800 0.402 0.000 2.153 36 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 36 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 36 G C -0.166 174.771 174.900 0.062 0.000 0.994 36 G CA -0.270 44.942 45.100 0.186 0.000 0.698 36 G HN 0.212 nan 8.290 nan 0.000 0.521 37 F N 0.512 120.488 119.950 0.042 0.000 2.484 37 F HA 0.477 5.004 4.527 -0.000 0.000 0.360 37 F C 1.846 177.661 175.800 0.026 0.000 1.101 37 F CA 0.929 58.950 58.000 0.035 0.000 1.251 37 F CB 1.204 40.239 39.000 0.059 0.000 1.132 37 F HN -0.006 nan 8.300 nan 0.000 0.570 38 G N 1.424 110.331 108.800 0.177 0.000 2.430 38 G HA2 0.388 4.348 3.960 -0.000 0.000 0.216 38 G HA3 0.388 4.348 3.960 -0.000 0.000 0.216 38 G C 0.505 175.543 174.900 0.230 0.000 1.146 38 G CA 0.689 45.890 45.100 0.168 0.000 0.793 38 G HN 1.033 nan 8.290 nan 0.000 0.537 39 G N -2.130 106.841 108.800 0.287 0.000 2.430 39 G HA2 0.450 4.409 3.960 -0.000 0.000 0.300 39 G HA3 0.450 4.409 3.960 -0.000 0.000 0.300 39 G C -2.201 172.859 174.900 0.266 0.000 1.330 39 G CA -0.271 45.013 45.100 0.307 0.000 0.813 39 G HN 0.464 nan 8.290 nan 0.000 0.487 40 V N 0.451 120.506 119.914 0.235 0.000 2.588 40 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 40 V C -0.143 176.124 176.094 0.288 0.000 1.042 40 V CA -0.647 61.744 62.300 0.152 0.000 0.877 40 V CB 1.661 33.477 31.823 -0.011 0.000 0.996 40 V HN 0.863 nan 8.190 nan 0.000 0.425 41 Q N 3.644 123.616 119.800 0.286 0.000 2.296 41 Q HA 0.607 4.947 4.340 -0.000 0.000 0.257 41 Q C -0.648 175.560 176.000 0.346 0.000 0.942 41 Q CA -0.451 55.553 55.803 0.334 0.000 0.939 41 Q CB 1.750 30.622 28.738 0.224 0.000 1.198 41 Q HN 0.792 nan 8.270 nan 0.000 0.429 42 V N 1.245 121.357 119.914 0.331 0.000 2.837 42 V HA 0.580 4.699 4.120 -0.000 0.000 0.310 42 V C 0.148 176.543 176.094 0.502 0.000 1.059 42 V CA -0.826 61.735 62.300 0.435 0.000 1.004 42 V CB 1.636 33.693 31.823 0.389 0.000 1.045 42 V HN 0.773 nan 8.190 nan 0.000 0.465 43 S N 2.762 118.816 115.700 0.590 0.000 2.589 43 S HA 0.330 4.800 4.470 -0.000 0.000 0.265 43 S C -2.363 172.495 174.600 0.430 0.000 1.342 43 S CA -0.345 58.151 58.200 0.493 0.000 1.005 43 S CB 0.175 63.611 63.200 0.394 0.000 0.909 43 S HN 0.843 nan 8.310 nan 0.000 0.555 44 P HA 0.038 nan 4.420 nan 0.000 0.258 44 P C -1.893 175.586 177.300 0.299 0.000 1.172 44 P CA -0.626 62.585 63.100 0.186 0.000 0.762 44 P CB 0.088 31.763 31.700 -0.043 0.000 0.764 45 P HA -0.035 nan 4.420 nan 0.000 0.255 45 P C -0.238 177.187 177.300 0.209 0.000 1.248 45 P CA 0.543 63.869 63.100 0.377 0.000 0.807 45 P CB 0.246 31.938 31.700 -0.014 0.000 1.150 46 N N 0.475 119.270 118.700 0.158 0.000 2.508 46 N HA 0.062 4.802 4.740 -0.000 0.000 0.285 46 N C -0.224 175.293 175.510 0.013 0.000 1.144 46 N CA -0.486 52.590 53.050 0.043 0.000 0.978 46 N CB 1.354 39.783 38.487 -0.096 0.000 1.180 46 N HN -0.054 nan 8.380 nan 0.000 0.484 47 E N 0.415 120.601 120.200 -0.023 0.000 2.529 47 E HA -0.091 4.259 4.350 -0.000 0.000 0.259 47 E C -0.371 176.210 176.600 -0.031 0.000 0.966 47 E CA 0.068 56.456 56.400 -0.019 0.000 0.937 47 E CB 0.287 29.971 29.700 -0.028 0.000 0.923 47 E HN 0.722 nan 8.360 nan 0.000 0.468 48 N N 3.923 122.620 118.700 -0.005 0.000 2.469 48 N HA 0.263 5.003 4.740 -0.000 0.000 0.286 48 N C -0.700 174.823 175.510 0.021 0.000 1.275 48 N CA -0.792 52.264 53.050 0.010 0.000 0.790 48 N CB 0.878 39.374 38.487 0.015 0.000 1.446 48 N HN 0.331 nan 8.380 nan 0.000 0.501 49 I N 0.735 121.331 120.570 0.044 0.000 2.575 49 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 49 I C -0.352 175.774 176.117 0.015 0.000 1.085 49 I CA -0.344 60.978 61.300 0.037 0.000 1.403 49 I CB 0.895 38.931 38.000 0.061 0.000 1.409 49 I HN 0.296 nan 8.210 nan 0.000 0.557 50 V N 8.095 128.005 119.914 -0.005 0.000 2.432 50 V HA 0.203 4.323 4.120 -0.000 0.000 0.271 50 V C -0.130 175.944 176.094 -0.033 0.000 1.046 50 V CA -0.456 61.829 62.300 -0.026 0.000 0.945 50 V CB 1.084 32.891 31.823 -0.028 0.000 0.992 50 V HN 0.433 nan 8.190 nan 0.000 0.471 51 V N 5.265 125.141 119.914 -0.063 0.000 2.370 51 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 51 V C 1.071 177.093 176.094 -0.120 0.000 1.029 51 V CA 0.244 62.495 62.300 -0.081 0.000 0.870 51 V CB 1.541 33.289 31.823 -0.125 0.000 0.984 51 V HN 1.046 nan 8.190 nan 0.000 0.451 52 T N 0.031 114.527 114.554 -0.096 0.000 3.001 52 T HA 0.152 4.502 4.350 -0.000 0.000 0.251 52 T C 0.607 175.224 174.700 -0.138 0.000 1.040 52 T CA -0.026 62.012 62.100 -0.103 0.000 0.985 52 T CB -0.020 68.808 68.868 -0.067 0.000 1.011 52 T HN 0.423 nan 8.240 nan 0.000 0.509 53 N N 3.222 121.837 118.700 -0.142 0.000 2.682 53 N HA 0.405 5.145 4.740 -0.000 0.000 0.252 53 N C -2.716 172.680 175.510 -0.190 0.000 1.081 53 N CA -1.765 51.182 53.050 -0.170 0.000 0.844 53 N CB 1.588 40.015 38.487 -0.100 0.000 1.167 53 N HN 0.236 nan 8.380 nan 0.000 0.523 54 P HA 0.257 nan 4.420 nan 0.000 0.279 54 P C -0.600 176.404 177.300 -0.492 0.000 1.282 54 P CA -0.441 62.231 63.100 -0.714 0.000 0.788 54 P CB 0.553 31.227 31.700 -1.709 0.000 1.139 55 S N 1.596 117.079 115.700 -0.362 0.000 2.686 55 S HA 0.094 4.564 4.470 -0.000 0.000 0.324 55 S C 0.013 174.637 174.600 0.040 0.000 1.172 55 S CA -0.308 57.853 58.200 -0.066 0.000 1.127 55 S CB -0.889 62.348 63.200 0.061 0.000 1.338 55 S HN 0.359 nan 8.310 nan 0.000 0.547 56 R N 0.116 120.562 120.500 -0.090 0.000 3.152 56 R HA -0.113 4.227 4.340 -0.000 0.000 0.252 56 R C -2.723 173.507 176.300 -0.116 0.000 0.930 56 R CA 0.102 56.138 56.100 -0.108 0.000 0.642 56 R CB -2.763 27.497 30.300 -0.067 0.000 1.205 56 R HN 0.434 nan 8.270 nan 0.000 0.452 57 P HA -0.011 nan 4.420 nan 0.000 0.272 57 P C 1.516 178.551 177.300 -0.442 0.000 1.230 57 P CA -0.498 62.317 63.100 -0.474 0.000 0.788 57 P CB 0.260 31.058 31.700 -1.503 0.000 0.949 58 W N 2.878 124.075 121.300 -0.173 0.000 2.374 58 W HA -0.113 4.547 4.660 -0.000 0.000 0.288 58 W C 1.650 178.321 176.519 0.255 0.000 1.218 58 W CA 0.783 58.175 57.345 0.078 0.000 1.245 58 W CB -1.789 27.883 29.460 0.353 0.000 1.126 58 W HN 0.453 nan 8.180 nan 0.000 0.545 59 W N 3.386 124.308 121.300 -0.631 0.000 2.961 59 W HA 0.004 4.664 4.660 -0.000 0.000 0.240 59 W C 1.609 178.114 176.519 -0.023 0.000 1.305 59 W CA 0.912 57.971 57.345 -0.477 0.000 1.465 59 W CB -1.433 27.402 29.460 -1.042 0.000 1.135 59 W HN 0.228 nan 8.180 nan 0.000 0.688 60 E N 1.911 122.121 120.200 0.017 0.000 2.268 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 60 E C 1.784 178.462 176.600 0.130 0.000 0.995 60 E CA 0.835 57.293 56.400 0.096 0.000 0.836 60 E CB -0.532 29.121 29.700 -0.078 0.000 0.763 60 E HN 0.258 nan 8.360 nan 0.000 0.491 61 R N -0.412 120.160 120.500 0.121 0.000 2.316 61 R HA -0.020 4.319 4.340 -0.000 0.000 0.202 61 R C 0.416 176.595 176.300 -0.201 0.000 1.029 61 R CA 0.671 56.755 56.100 -0.027 0.000 1.018 61 R CB -0.055 30.212 30.300 -0.056 0.000 0.888 61 R HN 0.328 nan 8.270 nan 0.000 0.471 62 Y N 0.273 120.740 120.300 0.280 0.000 2.571 62 Y HA 0.201 4.751 4.550 -0.000 0.000 0.275 62 Y C 0.215 176.308 175.900 0.322 0.000 1.179 62 Y CA -0.059 58.233 58.100 0.320 0.000 1.242 62 Y CB 0.604 39.291 38.460 0.377 0.000 1.126 62 Y HN -0.092 nan 8.280 nan 0.000 0.524 63 Q N 1.202 121.162 119.800 0.267 0.000 2.907 63 Q HA 0.271 4.611 4.340 -0.000 0.000 0.262 63 Q C -2.707 173.364 176.000 0.119 0.000 0.997 63 Q CA -2.084 53.852 55.803 0.222 0.000 0.797 63 Q CB 1.314 30.167 28.738 0.191 0.000 1.228 63 Q HN 0.077 nan 8.270 nan 0.000 0.466 64 P HA -0.078 nan 4.420 nan 0.000 0.269 64 P C 0.423 177.682 177.300 -0.069 0.000 1.209 64 P CA 0.129 63.197 63.100 -0.053 0.000 0.776 64 P CB 0.963 32.581 31.700 -0.136 0.000 0.876 65 V N -0.964 118.912 119.914 -0.063 0.000 3.497 65 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 65 V C 0.293 176.380 176.094 -0.011 0.000 1.474 65 V CA 0.870 63.232 62.300 0.103 0.000 1.025 65 V CB -0.011 31.906 31.823 0.156 0.000 0.820 65 V HN 0.669 nan 8.190 nan 0.000 0.437 66 S N -1.370 114.180 115.700 -0.250 0.000 2.703 66 S HA 0.609 5.079 4.470 -0.000 0.000 0.273 66 S C -0.809 173.414 174.600 -0.629 0.000 1.178 66 S CA -0.240 57.712 58.200 -0.414 0.000 0.838 66 S CB 0.943 64.044 63.200 -0.165 0.000 1.178 66 S HN 0.090 nan 8.310 nan 0.000 0.494 67 Y N 0.860 121.002 120.300 -0.263 0.000 2.607 67 Y HA 0.463 5.012 4.550 -0.000 0.000 0.266 67 Y C 0.666 176.436 175.900 -0.218 0.000 1.178 67 Y CA -0.780 57.045 58.100 -0.459 0.000 1.226 67 Y CB -0.126 37.981 38.460 -0.588 0.000 1.144 67 Y HN 0.407 nan 8.280 nan 0.000 0.528 68 K N 0.824 121.206 120.400 -0.031 0.000 2.401 68 K HA 0.124 4.444 4.320 -0.000 0.000 0.278 68 K C -0.506 176.117 176.600 0.038 0.000 1.018 68 K CA -0.347 55.953 56.287 0.023 0.000 0.981 68 K CB 0.627 33.137 32.500 0.016 0.000 0.933 68 K HN -0.060 nan 8.250 nan 0.000 0.477 69 L N 3.840 125.096 121.223 0.055 0.000 2.423 69 L HA 0.100 4.439 4.340 -0.000 0.000 0.249 69 L C -0.483 176.465 176.870 0.131 0.000 1.276 69 L CA 0.178 55.046 54.840 0.048 0.000 1.199 69 L CB -0.357 41.663 42.059 -0.065 0.000 1.407 69 L HN 0.595 nan 8.230 nan 0.000 0.410 70 c N 2.018 120.692 118.600 0.124 0.000 2.781 70 c HA 0.749 5.319 4.570 -0.000 0.000 0.348 70 c C 0.274 174.415 174.090 0.086 0.000 1.051 70 c CA 0.043 56.443 56.329 0.118 0.000 1.347 70 c CB 0.071 42.627 42.510 0.076 0.000 1.846 70 c HN 0.861 nan 8.230 nan 0.000 0.473 71 T N 2.011 116.615 114.554 0.084 0.000 2.696 71 T HA 0.503 4.852 4.350 -0.000 0.000 0.291 71 T C 0.956 175.611 174.700 -0.073 0.000 1.095 71 T CA -0.677 61.431 62.100 0.012 0.000 1.026 71 T CB 1.075 69.964 68.868 0.036 0.000 1.390 71 T HN 0.541 nan 8.240 nan 0.000 0.513 72 R N 0.110 120.547 120.500 -0.106 0.000 2.241 72 R HA 0.022 4.361 4.340 -0.000 0.000 0.224 72 R C 2.093 178.238 176.300 -0.258 0.000 1.101 72 R CA 1.005 57.020 56.100 -0.141 0.000 0.995 72 R CB -0.423 29.807 30.300 -0.116 0.000 0.870 72 R HN 0.556 nan 8.270 nan 0.000 0.463 73 S N -0.508 114.924 115.700 -0.447 0.000 2.461 73 S HA 0.115 4.584 4.470 -0.000 0.000 0.228 73 S C 0.772 174.762 174.600 -1.016 0.000 1.005 73 S CA 0.705 58.356 58.200 -0.914 0.000 0.942 73 S CB 0.630 62.735 63.200 -1.825 0.000 0.776 73 S HN 0.646 nan 8.310 nan 0.000 0.514 74 G N 1.319 109.796 108.800 -0.537 0.000 2.369 74 G HA2 0.159 4.119 3.960 -0.000 0.000 0.293 74 G HA3 0.159 4.119 3.960 -0.000 0.000 0.293 74 G C -1.405 173.628 174.900 0.222 0.000 1.301 74 G CA -0.648 44.374 45.100 -0.129 0.000 0.913 74 G HN 0.331 nan 8.290 nan 0.000 0.540 75 N N -0.751 118.129 118.700 0.300 0.000 2.538 75 N HA 0.445 5.185 4.740 -0.000 0.000 0.292 75 N C 1.067 176.785 175.510 0.347 0.000 1.262 75 N CA 0.066 53.279 53.050 0.273 0.000 0.976 75 N CB 0.961 39.548 38.487 0.166 0.000 1.161 75 N HN 0.765 nan 8.380 nan 0.000 0.598 76 E N -0.679 119.660 120.200 0.231 0.000 2.077 76 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 76 E C 0.759 177.498 176.600 0.231 0.000 0.989 76 E CA 1.127 57.656 56.400 0.214 0.000 0.800 76 E CB -0.100 29.683 29.700 0.137 0.000 0.746 76 E HN 0.488 nan 8.360 nan 0.000 0.452 77 N N 0.693 119.504 118.700 0.185 0.000 2.244 77 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 77 N C 1.486 177.097 175.510 0.167 0.000 1.016 77 N CA 1.080 54.222 53.050 0.154 0.000 0.866 77 N CB -0.085 38.472 38.487 0.117 0.000 0.980 77 N HN 0.343 nan 8.380 nan 0.000 0.430 78 E N -0.295 120.044 120.200 0.232 0.000 2.106 78 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 78 E C 1.527 178.269 176.600 0.238 0.000 0.984 78 E CA 0.486 57.046 56.400 0.266 0.000 0.806 78 E CB -0.149 29.767 29.700 0.362 0.000 0.750 78 E HN 0.274 nan 8.360 nan 0.000 0.458 79 F N 1.816 121.805 119.950 0.064 0.000 2.113 79 F HA -0.121 4.405 4.527 -0.000 0.000 0.297 79 F C 2.219 177.896 175.800 -0.205 0.000 1.103 79 F CA 1.421 59.205 58.000 -0.360 0.000 1.248 79 F CB 0.097 38.847 39.000 -0.416 0.000 0.999 79 F HN -0.215 nan 8.300 nan 0.000 0.475 80 R N -0.004 120.529 120.500 0.056 0.000 2.081 80 R HA -0.207 4.132 4.340 -0.000 0.000 0.235 80 R C 1.974 178.228 176.300 -0.077 0.000 1.131 80 R CA 1.848 57.950 56.100 0.002 0.000 0.960 80 R CB -0.805 29.558 30.300 0.105 0.000 0.856 80 R HN 0.329 nan 8.270 nan 0.000 0.436 81 D N 0.404 120.789 120.400 -0.026 0.000 2.123 81 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 81 D C 1.919 178.164 176.300 -0.091 0.000 0.992 81 D CA 1.267 55.257 54.000 -0.017 0.000 0.833 81 D CB 0.041 40.861 40.800 0.033 0.000 0.954 81 D HN 0.107 nan 8.370 nan 0.000 0.455 82 M N -0.339 119.162 119.600 -0.166 0.000 2.067 82 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 82 M C 1.851 177.940 176.300 -0.351 0.000 1.069 82 M CA 1.383 56.544 55.300 -0.232 0.000 1.117 82 M CB -0.093 32.330 32.600 -0.294 0.000 1.334 82 M HN -0.008 nan 8.290 nan 0.000 0.407 83 V N 0.537 120.138 119.914 -0.521 0.000 2.343 83 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 83 V C 2.324 178.136 176.094 -0.469 0.000 1.051 83 V CA 2.343 64.318 62.300 -0.542 0.000 1.036 83 V CB -1.259 30.225 31.823 -0.565 0.000 0.654 83 V HN 0.599 nan 8.190 nan 0.000 0.451 84 T N -0.366 114.029 114.554 -0.265 0.000 2.737 84 T HA -0.179 4.170 4.350 -0.000 0.000 0.265 84 T C 2.090 176.727 174.700 -0.105 0.000 1.038 84 T CA 1.541 63.582 62.100 -0.098 0.000 1.144 84 T CB -0.226 68.709 68.868 0.111 0.000 0.866 84 T HN 0.412 nan 8.240 nan 0.000 0.434 85 R N 0.043 120.484 120.500 -0.099 0.000 2.092 85 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 85 R C 2.773 179.003 176.300 -0.118 0.000 1.119 85 R CA 1.253 57.314 56.100 -0.066 0.000 0.970 85 R CB -0.677 29.599 30.300 -0.040 0.000 0.864 85 R HN 0.376 nan 8.270 nan 0.000 0.440 86 c N 0.603 119.084 118.600 -0.199 0.000 2.453 86 c HA -0.005 4.565 4.570 -0.000 0.000 0.277 86 c C 2.297 176.213 174.090 -0.289 0.000 1.262 86 c CA 0.392 56.594 56.329 -0.212 0.000 1.718 86 c CB -0.922 41.444 42.510 -0.241 0.000 2.031 86 c HN 0.511 nan 8.230 nan 0.000 0.480 87 N N 1.625 120.016 118.700 -0.515 0.000 2.149 87 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 87 N C 1.288 176.546 175.510 -0.420 0.000 1.019 87 N CA 1.108 53.689 53.050 -0.781 0.000 0.857 87 N CB -0.619 36.697 38.487 -1.951 0.000 0.997 87 N HN 0.520 nan 8.380 nan 0.000 0.426 88 N N 0.375 118.979 118.700 -0.159 0.000 2.381 88 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 88 N C 1.318 176.838 175.510 0.017 0.000 1.025 88 N CA 0.529 53.626 53.050 0.078 0.000 0.888 88 N CB 0.098 38.660 38.487 0.125 0.000 0.965 88 N HN 0.250 nan 8.380 nan 0.000 0.438 89 V N -4.304 115.587 119.914 -0.038 0.000 3.271 89 V HA 0.544 4.664 4.120 -0.000 0.000 0.327 89 V C 1.066 177.143 176.094 -0.027 0.000 1.389 89 V CA 0.066 62.357 62.300 -0.015 0.000 1.156 89 V CB -0.096 31.724 31.823 -0.005 0.000 1.103 89 V HN 0.153 nan 8.190 nan 0.000 0.453 90 G N 0.285 109.044 108.800 -0.069 0.000 2.160 90 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 90 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 90 G C -0.090 174.772 174.900 -0.063 0.000 1.022 90 G CA 0.144 45.202 45.100 -0.071 0.000 0.741 90 G HN 0.953 nan 8.290 nan 0.000 0.508 91 V N 1.788 121.643 119.914 -0.098 0.000 2.378 91 V HA 0.569 4.689 4.120 -0.000 0.000 0.288 91 V C 0.541 176.548 176.094 -0.144 0.000 1.016 91 V CA -1.377 60.888 62.300 -0.059 0.000 0.840 91 V CB 1.444 33.247 31.823 -0.033 0.000 0.994 91 V HN 0.338 nan 8.190 nan 0.000 0.431 92 R N 3.474 123.912 120.500 -0.104 0.000 2.637 92 R HA 0.564 4.904 4.340 -0.000 0.000 0.269 92 R C -0.735 175.351 176.300 -0.356 0.000 1.089 92 R CA -0.667 55.280 56.100 -0.255 0.000 1.177 92 R CB 0.720 30.862 30.300 -0.263 0.000 1.091 92 R HN 0.476 nan 8.270 nan 0.000 0.540 93 I N 1.495 121.740 120.570 -0.542 0.000 2.433 93 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 93 I C -0.867 174.868 176.117 -0.637 0.000 1.001 93 I CA -0.471 60.561 61.300 -0.446 0.000 1.119 93 I CB 1.195 38.948 38.000 -0.411 0.000 1.289 93 I HN 0.326 nan 8.210 nan 0.000 0.438 94 Y N 4.809 125.099 120.300 -0.017 0.000 2.350 94 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 94 Y C -0.106 175.800 175.900 0.009 0.000 0.961 94 Y CA -1.107 56.985 58.100 -0.013 0.000 1.100 94 Y CB 1.696 40.302 38.460 0.243 0.000 1.179 94 Y HN 0.181 nan 8.280 nan 0.000 0.454 95 V N 3.119 123.055 119.914 0.036 0.000 2.509 95 V HA 0.092 4.212 4.120 -0.000 0.000 0.284 95 V C -0.174 176.056 176.094 0.228 0.000 1.047 95 V CA -0.617 61.794 62.300 0.186 0.000 0.952 95 V CB 1.398 33.370 31.823 0.249 0.000 0.988 95 V HN 0.671 nan 8.190 nan 0.000 0.469 96 D N 4.282 124.814 120.400 0.219 0.000 2.352 96 D HA 0.331 4.971 4.640 -0.000 0.000 0.245 96 D C 0.078 176.498 176.300 0.200 0.000 1.224 96 D CA -0.104 54.003 54.000 0.178 0.000 0.879 96 D CB 1.208 42.147 40.800 0.232 0.000 1.057 96 D HN 0.665 nan 8.370 nan 0.000 0.491 97 A N 4.273 127.183 122.820 0.150 0.000 2.316 97 A HA 0.395 4.715 4.320 -0.000 0.000 0.311 97 A C -0.166 177.479 177.584 0.103 0.000 1.339 97 A CA -0.652 51.455 52.037 0.118 0.000 0.960 97 A CB 0.506 19.461 19.000 -0.074 0.000 1.152 97 A HN 0.382 nan 8.150 nan 0.000 0.547 98 V N 5.521 125.514 119.914 0.132 0.000 2.304 98 V HA 0.196 4.316 4.120 -0.000 0.000 0.262 98 V C 0.854 176.936 176.094 -0.019 0.000 1.061 98 V CA 0.247 62.576 62.300 0.049 0.000 0.872 98 V CB -0.152 31.705 31.823 0.056 0.000 1.077 98 V HN 0.881 nan 8.190 nan 0.000 0.480 99 I N 0.900 121.433 120.570 -0.063 0.000 4.240 99 I HA 0.342 4.512 4.170 -0.000 0.000 0.331 99 I C 1.467 177.535 176.117 -0.082 0.000 1.381 99 I CA 0.218 61.492 61.300 -0.042 0.000 1.136 99 I CB 0.234 38.209 38.000 -0.041 0.000 1.137 99 I HN 0.481 nan 8.210 nan 0.000 0.411 100 N N 1.671 120.283 118.700 -0.146 0.000 2.354 100 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 100 N C 0.335 175.857 175.510 0.019 0.000 1.021 100 N CA 1.239 54.278 53.050 -0.018 0.000 0.887 100 N CB 0.032 38.609 38.487 0.150 0.000 0.974 100 N HN 0.785 nan 8.380 nan 0.000 0.437 101 H N -4.236 114.863 119.070 0.048 0.000 2.960 101 H HA 0.476 5.032 4.556 -0.000 0.000 0.323 101 H C -0.476 174.854 175.328 0.003 0.000 1.326 101 H CA -1.070 55.000 56.048 0.036 0.000 1.124 101 H CB 0.561 30.349 29.762 0.042 0.000 1.853 101 H HN -0.263 nan 8.280 nan 0.000 0.536 102 M N 0.335 120.016 119.600 0.134 0.000 2.341 102 M HA 0.388 4.868 4.480 -0.000 0.000 0.221 102 M C 0.787 177.148 176.300 0.102 0.000 0.772 102 M CA -0.698 54.552 55.300 -0.084 0.000 1.742 102 M CB 0.212 32.457 32.600 -0.592 0.000 1.160 102 M HN 0.919 nan 8.290 nan 0.000 0.870 103 C N -0.046 119.299 119.300 0.074 0.000 2.574 103 C HA 0.780 5.240 4.460 -0.000 0.000 0.335 103 C C 1.004 176.054 174.990 0.100 0.000 1.493 103 C CA -0.934 58.171 59.018 0.145 0.000 2.217 103 C CB -0.615 27.234 27.740 0.181 0.000 2.056 103 C HN 0.827 nan 8.230 nan 0.000 0.607 104 G N 0.743 109.581 108.800 0.063 0.000 2.432 104 G HA2 0.363 4.323 3.960 -0.000 0.000 0.239 104 G HA3 0.363 4.323 3.960 -0.000 0.000 0.239 104 G C 0.960 175.861 174.900 0.002 0.000 1.291 104 G CA 0.411 45.515 45.100 0.007 0.000 0.863 104 G HN 1.505 nan 8.290 nan 0.000 0.560 105 S N 1.311 116.993 115.700 -0.031 0.000 2.399 105 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 105 S C 2.153 176.725 174.600 -0.048 0.000 1.022 105 S CA 1.223 59.394 58.200 -0.048 0.000 0.983 105 S CB -0.137 63.027 63.200 -0.060 0.000 0.803 105 S HN 0.885 nan 8.310 nan 0.000 0.480 106 G N 0.852 109.628 108.800 -0.040 0.000 2.985 106 G HA2 0.511 4.471 3.960 -0.000 0.000 0.209 106 G HA3 0.511 4.471 3.960 -0.000 0.000 0.209 106 G C 0.399 175.277 174.900 -0.036 0.000 1.165 106 G CA 0.073 45.149 45.100 -0.040 0.000 0.776 106 G HN 0.808 nan 8.290 nan 0.000 0.541 107 A N 0.333 123.136 122.820 -0.028 0.000 2.445 107 A HA 0.653 4.973 4.320 -0.000 0.000 0.242 107 A C 0.900 178.448 177.584 -0.059 0.000 1.075 107 A CA 0.312 52.333 52.037 -0.027 0.000 0.777 107 A CB 0.290 19.288 19.000 -0.002 0.000 1.013 107 A HN 0.895 nan 8.150 nan 0.000 0.493 108 A N 1.226 124.010 122.820 -0.059 0.000 2.386 108 A HA 0.576 4.896 4.320 -0.000 0.000 0.248 108 A C 0.805 178.315 177.584 -0.124 0.000 1.082 108 A CA 0.210 52.203 52.037 -0.074 0.000 0.789 108 A CB -0.105 18.864 19.000 -0.051 0.000 1.025 108 A HN 2.133 nan 8.150 nan 0.000 0.490 109 A N 0.694 123.433 122.820 -0.135 0.000 2.371 109 A HA 0.736 5.056 4.320 -0.000 0.000 0.257 109 A C 0.861 178.352 177.584 -0.155 0.000 1.089 109 A CA 0.592 52.491 52.037 -0.231 0.000 0.794 109 A CB 0.050 18.966 19.000 -0.138 0.000 1.029 109 A HN 2.733 nan 8.150 nan 0.000 0.488 110 G N -0.519 108.095 108.800 -0.309 0.000 2.320 110 G HA2 0.365 4.325 3.960 -0.000 0.000 0.274 110 G HA3 0.365 4.325 3.960 -0.000 0.000 0.274 110 G C 0.087 174.970 174.900 -0.028 0.000 1.324 110 G CA 0.473 45.585 45.100 0.019 0.000 0.957 110 G HN 1.739 nan 8.290 nan 0.000 0.481 111 T N -2.018 112.580 114.554 0.073 0.000 3.248 111 T HA 0.508 4.858 4.350 -0.000 0.000 0.271 111 T C 1.173 175.880 174.700 0.011 0.000 1.005 111 T CA 1.074 63.205 62.100 0.052 0.000 0.902 111 T CB 0.518 69.442 68.868 0.094 0.000 1.102 111 T HN 1.746 nan 8.240 nan 0.000 0.548 112 G N 2.497 111.290 108.800 -0.013 0.000 3.213 112 G HA2 0.442 4.402 3.960 -0.000 0.000 0.263 112 G HA3 0.442 4.402 3.960 -0.000 0.000 0.263 112 G C 0.177 175.067 174.900 -0.016 0.000 0.829 112 G CA -0.243 44.848 45.100 -0.015 0.000 1.983 112 G HN 0.685 nan 8.290 nan 0.000 0.616 113 T N -3.040 111.510 114.554 -0.007 0.000 2.901 113 T HA 0.473 4.823 4.350 -0.000 0.000 0.293 113 T C 1.404 176.105 174.700 0.000 0.000 1.084 113 T CA 0.116 62.215 62.100 -0.002 0.000 1.008 113 T CB 1.591 70.460 68.868 0.001 0.000 1.170 113 T HN 0.170 nan 8.240 nan 0.000 0.509 114 T N -2.519 112.035 114.554 0.001 0.000 3.007 114 T HA -0.050 4.299 4.350 -0.000 0.000 0.270 114 T C 1.422 176.127 174.700 0.009 0.000 1.107 114 T CA 0.795 62.895 62.100 -0.000 0.000 1.118 114 T CB -0.612 68.254 68.868 -0.003 0.000 0.889 114 T HN 0.673 nan 8.240 nan 0.000 0.506 115 c N 0.487 119.095 118.600 0.014 0.000 3.491 115 c HA 0.677 5.246 4.570 -0.000 0.000 0.298 115 c C 2.024 176.128 174.090 0.024 0.000 1.424 115 c CA -0.069 56.273 56.329 0.022 0.000 1.772 115 c CB -0.882 41.645 42.510 0.027 0.000 2.447 115 c HN 0.896 nan 8.230 nan 0.000 0.670 116 G N 1.562 110.375 108.800 0.022 0.000 2.159 116 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.256 116 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.256 116 G C 0.228 175.156 174.900 0.046 0.000 0.977 116 G CA 0.586 45.704 45.100 0.030 0.000 0.652 116 G HN 0.573 nan 8.290 nan 0.000 0.531 117 S N -0.528 115.197 115.700 0.042 0.000 2.573 117 S HA 0.454 4.924 4.470 -0.000 0.000 0.277 117 S C -0.010 174.638 174.600 0.080 0.000 1.346 117 S CA -0.161 58.075 58.200 0.060 0.000 1.034 117 S CB 0.903 64.128 63.200 0.041 0.000 0.879 117 S HN 0.599 nan 8.310 nan 0.000 0.528 118 Y N 1.622 121.908 120.300 -0.023 0.000 2.376 118 Y HA 0.533 5.083 4.550 -0.000 0.000 0.325 118 Y C 0.057 175.903 175.900 -0.089 0.000 1.199 118 Y CA -0.972 57.098 58.100 -0.051 0.000 1.206 118 Y CB 0.668 39.095 38.460 -0.055 0.000 1.229 118 Y HN 0.896 nan 8.280 nan 0.000 0.480 119 C N 4.230 122.876 119.300 -1.089 0.000 3.239 119 C HA 0.549 5.009 4.460 -0.000 0.000 0.329 119 C C -1.543 172.694 174.990 -1.255 0.000 1.252 119 C CA -1.068 57.337 59.018 -1.022 0.000 1.323 119 C CB 1.539 28.837 27.740 -0.737 0.000 1.663 119 C HN 0.904 nan 8.230 nan 0.000 0.487 120 N N 1.827 119.971 118.700 -0.926 0.000 2.716 120 N HA 0.423 5.163 4.740 -0.000 0.000 0.253 120 N C -2.075 173.131 175.510 -0.507 0.000 1.170 120 N CA -1.689 51.026 53.050 -0.559 0.000 0.807 120 N CB 1.625 39.963 38.487 -0.249 0.000 1.183 120 N HN 0.479 nan 8.380 nan 0.000 0.524 121 P HA -0.063 nan 4.420 nan 0.000 0.216 121 P C 1.323 178.510 177.300 -0.189 0.000 1.153 121 P CA 1.278 64.226 63.100 -0.253 0.000 0.858 121 P CB 0.183 31.817 31.700 -0.110 0.000 0.789 122 G N -1.169 107.535 108.800 -0.160 0.000 2.442 122 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 122 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 122 G C 1.533 176.362 174.900 -0.118 0.000 1.141 122 G CA 0.978 46.008 45.100 -0.117 0.000 0.763 122 G HN 0.324 nan 8.290 nan 0.000 0.554 123 S N -0.661 114.957 115.700 -0.136 0.000 2.574 123 S HA 0.321 4.790 4.470 -0.000 0.000 0.242 123 S C 0.840 175.371 174.600 -0.115 0.000 0.982 123 S CA -0.378 57.757 58.200 -0.108 0.000 0.977 123 S CB -0.216 62.935 63.200 -0.081 0.000 0.814 123 S HN 0.281 nan 8.310 nan 0.000 0.464 124 R N 1.444 121.840 120.500 -0.173 0.000 3.641 124 R HA -0.145 4.195 4.340 -0.000 0.000 0.286 124 R C -0.873 175.477 176.300 0.084 0.000 1.153 124 R CA 0.717 56.730 56.100 -0.143 0.000 0.775 124 R CB -2.474 27.750 30.300 -0.127 0.000 1.215 124 R HN 0.570 nan 8.270 nan 0.000 0.474 125 E N -0.116 119.972 120.200 -0.188 0.000 2.134 125 E HA 0.376 4.725 4.350 -0.000 0.000 0.278 125 E C -0.557 175.771 176.600 -0.454 0.000 0.959 125 E CA -0.332 55.993 56.400 -0.124 0.000 0.783 125 E CB 0.615 30.260 29.700 -0.092 0.000 1.095 125 E HN 0.077 nan 8.360 nan 0.000 0.399 126 F N 4.174 124.223 119.950 0.165 0.000 2.769 126 F HA 0.220 4.746 4.527 -0.000 0.000 0.358 126 F C -1.633 174.221 175.800 0.091 0.000 1.285 126 F CA -1.638 56.432 58.000 0.117 0.000 1.199 126 F CB 1.422 40.544 39.000 0.203 0.000 1.558 126 F HN 0.384 nan 8.300 nan 0.000 0.583 127 P HA -0.184 nan 4.420 nan 0.000 0.222 127 P C 1.332 178.685 177.300 0.088 0.000 1.147 127 P CA 1.200 64.377 63.100 0.128 0.000 0.790 127 P CB 0.334 32.106 31.700 0.119 0.000 0.780 128 A N -0.415 122.453 122.820 0.079 0.000 2.168 128 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 128 A C 2.242 179.808 177.584 -0.030 0.000 1.152 128 A CA 0.929 52.983 52.037 0.029 0.000 0.716 128 A CB -1.139 17.874 19.000 0.023 0.000 0.794 128 A HN 0.089 nan 8.150 nan 0.000 0.465 129 V N 0.554 120.424 119.914 -0.075 0.000 2.283 129 V HA 0.027 4.147 4.120 -0.000 0.000 0.239 129 V C -1.303 174.711 176.094 -0.134 0.000 1.035 129 V CA 1.277 63.440 62.300 -0.229 0.000 1.018 129 V CB -1.040 30.390 31.823 -0.655 0.000 0.658 129 V HN 0.513 nan 8.190 nan 0.000 0.459 130 P HA 0.414 nan 4.420 nan 0.000 0.293 130 P C -1.988 175.389 177.300 0.129 0.000 1.291 130 P CA -0.231 62.896 63.100 0.045 0.000 0.867 130 P CB 1.673 33.448 31.700 0.124 0.000 1.074 131 Y N -0.132 120.348 120.300 0.300 0.000 2.499 131 Y HA 0.516 5.066 4.550 -0.000 0.000 0.347 131 Y C 0.934 177.051 175.900 0.362 0.000 0.987 131 Y CA -0.484 57.817 58.100 0.334 0.000 1.044 131 Y CB 2.365 41.001 38.460 0.293 0.000 1.245 131 Y HN 0.513 nan 8.280 nan 0.000 0.461 132 S N -0.082 115.915 115.700 0.495 0.000 2.806 132 S HA 0.766 5.236 4.470 -0.000 0.000 0.306 132 S C 0.802 175.643 174.600 0.401 0.000 1.167 132 S CA -0.290 58.089 58.200 0.297 0.000 0.847 132 S CB 1.233 64.421 63.200 -0.020 0.000 1.216 132 S HN 0.772 nan 8.310 nan 0.000 0.532 133 A N 0.051 122.986 122.820 0.191 0.000 1.986 133 A HA -0.039 4.280 4.320 -0.000 0.000 0.220 133 A C 1.768 179.637 177.584 0.475 0.000 1.171 133 A CA 1.512 53.723 52.037 0.290 0.000 0.640 133 A CB -1.480 17.564 19.000 0.073 0.000 0.811 133 A HN 0.876 nan 8.150 nan 0.000 0.451 134 W N 0.224 121.627 121.300 0.172 0.000 2.331 134 W HA -0.168 4.492 4.660 -0.000 0.000 0.291 134 W C 0.932 177.492 176.519 0.068 0.000 1.214 134 W CA 0.446 57.847 57.345 0.093 0.000 1.228 134 W CB -0.087 29.392 29.460 0.031 0.000 1.135 134 W HN 0.358 nan 8.180 nan 0.000 0.537 135 D N -1.174 119.414 120.400 0.314 0.000 2.328 135 D HA 0.083 4.722 4.640 -0.000 0.000 0.221 135 D C -0.307 175.712 176.300 -0.467 0.000 1.072 135 D CA 0.649 54.614 54.000 -0.059 0.000 0.850 135 D CB -0.275 40.459 40.800 -0.110 0.000 0.922 135 D HN 0.006 nan 8.370 nan 0.000 0.516 136 F N 0.193 120.189 119.950 0.077 0.000 2.575 136 F HA 0.305 4.832 4.527 -0.000 0.000 0.330 136 F C 1.401 177.242 175.800 0.068 0.000 1.056 136 F CA -1.089 56.932 58.000 0.036 0.000 0.964 136 F CB 0.928 39.955 39.000 0.044 0.000 1.258 136 F HN -0.378 nan 8.300 nan 0.000 0.484 137 N N 0.884 119.735 118.700 0.251 0.000 2.449 137 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 137 N C 0.928 176.534 175.510 0.160 0.000 1.161 137 N CA 0.398 53.554 53.050 0.177 0.000 0.863 137 N CB -0.291 38.291 38.487 0.158 0.000 0.980 137 N HN 0.606 nan 8.380 nan 0.000 0.458 138 D N 0.368 120.873 120.400 0.176 0.000 2.133 138 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 138 D C 1.543 177.904 176.300 0.101 0.000 1.001 138 D CA 1.231 55.303 54.000 0.120 0.000 0.844 138 D CB -0.110 40.754 40.800 0.107 0.000 0.944 138 D HN 0.326 nan 8.370 nan 0.000 0.447 139 G N 0.342 109.209 108.800 0.112 0.000 2.956 139 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.207 139 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.207 139 G C 1.372 176.317 174.900 0.074 0.000 1.162 139 G CA -0.005 45.147 45.100 0.086 0.000 0.796 139 G HN 0.188 nan 8.290 nan 0.000 0.527 140 K N -0.646 119.809 120.400 0.090 0.000 2.399 140 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 140 K C 0.510 177.173 176.600 0.105 0.000 1.103 140 K CA -0.335 56.008 56.287 0.095 0.000 0.986 140 K CB 0.277 32.847 32.500 0.117 0.000 0.952 140 K HN 0.178 nan 8.250 nan 0.000 0.541 141 c N 3.014 121.672 118.600 0.097 0.000 2.576 141 c HA 0.245 4.815 4.570 -0.000 0.000 0.401 141 c C 1.007 175.132 174.090 0.060 0.000 1.314 141 c CA -0.408 55.972 56.329 0.086 0.000 1.855 141 c CB -0.003 42.548 42.510 0.070 0.000 2.537 141 c HN 0.422 nan 8.230 nan 0.000 0.578 142 K N 3.539 123.973 120.400 0.057 0.000 2.487 142 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 142 K C 0.804 177.417 176.600 0.022 0.000 1.027 142 K CA 0.301 56.608 56.287 0.033 0.000 1.054 142 K CB -0.272 32.243 32.500 0.026 0.000 0.824 142 K HN 0.850 nan 8.250 nan 0.000 0.510 143 T N -2.931 111.635 114.554 0.020 0.000 2.929 143 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 143 T C 1.251 175.956 174.700 0.009 0.000 1.014 143 T CA -0.618 61.488 62.100 0.010 0.000 1.051 143 T CB 2.010 70.878 68.868 -0.000 0.000 1.028 143 T HN 0.015 nan 8.240 nan 0.000 0.485 144 A N 1.941 124.764 122.820 0.006 0.000 1.930 144 A HA 0.006 4.325 4.320 -0.000 0.000 0.217 144 A C 2.498 180.083 177.584 0.002 0.000 1.175 144 A CA 1.751 53.791 52.037 0.005 0.000 0.627 144 A CB -1.209 17.793 19.000 0.004 0.000 0.815 144 A HN 1.192 nan 8.150 nan 0.000 0.443 145 S N -2.050 113.649 115.700 -0.001 0.000 2.527 145 S HA 0.334 4.804 4.470 -0.000 0.000 0.222 145 S C 1.579 176.174 174.600 -0.010 0.000 0.985 145 S CA 1.189 59.385 58.200 -0.006 0.000 0.921 145 S CB -0.284 62.912 63.200 -0.007 0.000 0.772 145 S HN 1.912 nan 8.310 nan 0.000 0.529 146 G N 0.193 108.990 108.800 -0.005 0.000 2.205 146 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.261 146 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.261 146 G C 0.385 175.275 174.900 -0.016 0.000 0.980 146 G CA 0.040 45.138 45.100 -0.003 0.000 0.632 146 G HN 1.165 nan 8.290 nan 0.000 0.533 147 G N -0.818 107.964 108.800 -0.029 0.000 2.597 147 G HA2 0.669 4.629 3.960 -0.000 0.000 0.317 147 G HA3 0.669 4.629 3.960 -0.000 0.000 0.317 147 G C 0.066 174.913 174.900 -0.089 0.000 1.230 147 G CA -0.988 44.078 45.100 -0.055 0.000 0.996 147 G HN 0.632 nan 8.290 nan 0.000 0.490 148 I N 0.674 121.140 120.570 -0.172 0.000 2.598 148 I HA 0.066 4.235 4.170 -0.000 0.000 0.284 148 I C 0.895 176.859 176.117 -0.255 0.000 1.140 148 I CA 0.411 61.512 61.300 -0.333 0.000 1.420 148 I CB 0.962 38.516 38.000 -0.743 0.000 1.387 148 I HN 0.710 nan 8.210 nan 0.000 0.553 149 E N 2.736 122.847 120.200 -0.149 0.000 2.207 149 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 149 E C 0.445 177.074 176.600 0.049 0.000 0.914 149 E CA 0.164 56.558 56.400 -0.011 0.000 0.914 149 E CB 0.503 30.205 29.700 0.003 0.000 0.893 149 E HN 0.544 nan 8.360 nan 0.000 0.479 150 S N -0.010 115.691 115.700 0.002 0.000 2.420 150 S HA 0.185 4.655 4.470 -0.000 0.000 0.313 150 S C -0.194 174.428 174.600 0.036 0.000 1.079 150 S CA -0.535 57.707 58.200 0.069 0.000 1.104 150 S CB 0.119 63.350 63.200 0.051 0.000 0.969 150 S HN 0.189 nan 8.310 nan 0.000 0.471 151 Y N 3.571 123.882 120.300 0.019 0.000 2.553 151 Y HA 0.163 4.712 4.550 -0.000 0.000 0.303 151 Y C 1.652 177.552 175.900 0.001 0.000 1.194 151 Y CA -0.047 58.061 58.100 0.013 0.000 1.305 151 Y CB 0.125 38.592 38.460 0.010 0.000 1.045 151 Y HN 0.604 nan 8.280 nan 0.000 0.514 152 N N -0.349 118.424 118.700 0.122 0.000 2.280 152 N HA -0.040 4.700 4.740 -0.000 0.000 0.192 152 N C -0.473 175.069 175.510 0.054 0.000 1.109 152 N CA 0.414 53.510 53.050 0.076 0.000 0.855 152 N CB 0.277 38.806 38.487 0.069 0.000 0.974 152 N HN 0.221 nan 8.380 nan 0.000 0.482 153 D N 0.690 121.118 120.400 0.048 0.000 2.392 153 D HA 0.264 4.904 4.640 -0.000 0.000 0.228 153 D C -1.848 174.473 176.300 0.035 0.000 1.074 153 D CA -2.246 51.798 54.000 0.074 0.000 0.838 153 D CB 1.986 42.844 40.800 0.096 0.000 1.067 153 D HN -0.122 nan 8.370 nan 0.000 0.511 154 P HA -0.148 nan 4.420 nan 0.000 0.217 154 P C 0.771 177.917 177.300 -0.257 0.000 1.148 154 P CA 1.122 64.103 63.100 -0.197 0.000 0.828 154 P CB 0.047 31.598 31.700 -0.249 0.000 0.783 155 Y N -0.331 119.997 120.300 0.046 0.000 2.242 155 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 155 Y C 2.624 178.559 175.900 0.058 0.000 1.137 155 Y CA 1.374 59.573 58.100 0.165 0.000 1.181 155 Y CB -0.843 37.741 38.460 0.207 0.000 0.989 155 Y HN 0.037 nan 8.280 nan 0.000 0.527 156 Q N -0.639 119.242 119.800 0.135 0.000 2.049 156 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 156 Q C 2.390 178.354 176.000 -0.059 0.000 0.971 156 Q CA 1.671 57.490 55.803 0.027 0.000 0.833 156 Q CB -0.353 28.366 28.738 -0.031 0.000 0.896 156 Q HN 0.321 nan 8.270 nan 0.000 0.434 157 V N 0.969 120.816 119.914 -0.112 0.000 2.469 157 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 157 V C 1.972 178.039 176.094 -0.046 0.000 1.064 157 V CA 1.894 64.130 62.300 -0.107 0.000 1.066 157 V CB -0.379 31.345 31.823 -0.164 0.000 0.667 157 V HN 0.288 nan 8.190 nan 0.000 0.461 158 R N -0.837 119.545 120.500 -0.196 0.000 2.206 158 R HA 0.056 4.396 4.340 -0.000 0.000 0.198 158 R C 1.437 177.733 176.300 -0.007 0.000 0.986 158 R CA 0.721 56.673 56.100 -0.247 0.000 1.029 158 R CB 0.042 29.801 30.300 -0.902 0.000 0.966 158 R HN 0.441 nan 8.270 nan 0.000 0.487 159 D N -0.636 119.823 120.400 0.098 0.000 2.389 159 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 159 D C 0.338 176.709 176.300 0.118 0.000 1.055 159 D CA 0.273 54.383 54.000 0.184 0.000 0.856 159 D CB 0.345 41.317 40.800 0.287 0.000 0.957 159 D HN 0.073 nan 8.370 nan 0.000 0.509 160 c N 0.753 119.390 118.600 0.062 0.000 2.354 160 c HA 0.405 4.975 4.570 -0.000 0.000 0.381 160 c C 0.457 174.543 174.090 -0.007 0.000 1.240 160 c CA -0.837 55.507 56.329 0.024 0.000 2.089 160 c CB 1.108 43.608 42.510 -0.016 0.000 2.234 160 c HN 0.131 nan 8.230 nan 0.000 0.544 161 Q N 1.030 120.813 119.800 -0.027 0.000 2.295 161 Q HA 0.296 4.635 4.340 -0.000 0.000 0.259 161 Q C -0.479 175.444 176.000 -0.129 0.000 0.976 161 Q CA 0.054 55.822 55.803 -0.059 0.000 0.923 161 Q CB 0.650 29.361 28.738 -0.046 0.000 1.185 161 Q HN 0.549 nan 8.270 nan 0.000 0.410 162 L N 5.001 126.098 121.223 -0.210 0.000 2.485 162 L HA -0.000 4.339 4.340 -0.000 0.000 0.279 162 L C 0.289 177.041 176.870 -0.196 0.000 1.124 162 L CA -0.153 54.514 54.840 -0.288 0.000 0.888 162 L CB 0.163 41.896 42.059 -0.544 0.000 1.217 162 L HN 0.791 nan 8.230 nan 0.000 0.464 163 V N 2.531 122.384 119.914 -0.102 0.000 5.257 163 V HA -0.288 3.831 4.120 -0.000 0.000 0.265 163 V C 1.099 177.129 176.094 -0.107 0.000 0.646 163 V CA 0.948 63.199 62.300 -0.081 0.000 0.650 163 V CB -2.611 29.162 31.823 -0.084 0.000 0.424 163 V HN 1.382 nan 8.190 nan 0.000 0.862 164 G N -0.461 108.281 108.800 -0.096 0.000 2.176 164 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 164 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 164 G C 0.098 174.944 174.900 -0.090 0.000 0.979 164 G CA 0.084 45.134 45.100 -0.083 0.000 0.641 164 G HN 1.349 nan 8.290 nan 0.000 0.530 165 L N 1.557 122.695 121.223 -0.142 0.000 2.562 165 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 165 L C 1.324 178.174 176.870 -0.033 0.000 1.167 165 L CA -0.330 54.417 54.840 -0.155 0.000 0.917 165 L CB 0.387 42.173 42.059 -0.456 0.000 1.187 165 L HN 0.136 nan 8.230 nan 0.000 0.482 166 L N 3.908 125.144 121.223 0.021 0.000 2.660 166 L HA -0.087 4.253 4.340 -0.000 0.000 0.272 166 L C 0.387 177.415 176.870 0.264 0.000 1.194 166 L CA 0.263 55.129 54.840 0.044 0.000 0.945 166 L CB -0.151 41.822 42.059 -0.144 0.000 1.212 166 L HN 0.557 nan 8.230 nan 0.000 0.490 167 D N 3.521 124.083 120.400 0.270 0.000 2.339 167 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 167 D C -0.263 176.190 176.300 0.254 0.000 1.183 167 D CA -0.514 53.636 54.000 0.249 0.000 0.859 167 D CB 0.743 41.635 40.800 0.153 0.000 1.067 167 D HN 0.106 nan 8.370 nan 0.000 0.484 168 L N 2.820 124.070 121.223 0.044 0.000 2.456 168 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 168 L C 0.516 177.310 176.870 -0.128 0.000 1.189 168 L CA -0.208 54.465 54.840 -0.278 0.000 0.846 168 L CB 0.308 42.161 42.059 -0.342 0.000 1.111 168 L HN 0.529 nan 8.230 nan 0.000 0.475 169 A N 5.600 128.309 122.820 -0.185 0.000 2.990 169 A HA 0.225 4.544 4.320 -0.000 0.000 0.282 169 A C 1.250 178.824 177.584 -0.017 0.000 1.688 169 A CA -0.232 51.783 52.037 -0.035 0.000 1.391 169 A CB -0.827 18.166 19.000 -0.012 0.000 1.112 169 A HN 0.834 nan 8.150 nan 0.000 0.588 170 L N 0.248 121.483 121.223 0.021 0.000 2.549 170 L HA -0.140 4.200 4.340 -0.000 0.000 0.230 170 L C 2.131 179.028 176.870 0.046 0.000 1.162 170 L CA 1.019 55.881 54.840 0.037 0.000 0.834 170 L CB -0.095 42.011 42.059 0.078 0.000 0.947 170 L HN 0.702 nan 8.230 nan 0.000 0.452 171 E N -0.451 119.775 120.200 0.044 0.000 2.299 171 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 171 E C 0.348 176.953 176.600 0.010 0.000 0.998 171 E CA 0.178 56.585 56.400 0.013 0.000 0.851 171 E CB 0.346 30.038 29.700 -0.013 0.000 0.795 171 E HN 0.356 nan 8.360 nan 0.000 0.492 172 K N 1.208 121.623 120.400 0.025 0.000 2.322 172 K HA -0.013 4.307 4.320 -0.000 0.000 0.283 172 K C 0.220 176.856 176.600 0.060 0.000 1.042 172 K CA -0.128 56.186 56.287 0.045 0.000 0.958 172 K CB 1.063 33.608 32.500 0.075 0.000 0.984 172 K HN -0.065 nan 8.250 nan 0.000 0.473 173 D N 1.922 122.359 120.400 0.061 0.000 2.178 173 D HA -0.231 4.409 4.640 -0.000 0.000 0.201 173 D C 1.454 177.805 176.300 0.084 0.000 0.980 173 D CA 1.337 55.370 54.000 0.055 0.000 0.842 173 D CB 0.057 40.886 40.800 0.049 0.000 0.948 173 D HN 0.622 nan 8.370 nan 0.000 0.472 174 Y N 0.251 120.570 120.300 0.031 0.000 2.145 174 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 174 Y C 2.080 178.038 175.900 0.096 0.000 1.145 174 Y CA 1.456 59.594 58.100 0.064 0.000 1.148 174 Y CB -0.439 38.074 38.460 0.088 0.000 0.981 174 Y HN -0.080 nan 8.280 nan 0.000 0.507 175 V N 0.322 120.305 119.914 0.114 0.000 2.358 175 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 175 V C 2.379 178.462 176.094 -0.020 0.000 1.047 175 V CA 2.191 64.532 62.300 0.070 0.000 1.035 175 V CB -0.601 31.238 31.823 0.027 0.000 0.658 175 V HN 0.259 nan 8.190 nan 0.000 0.452 176 R N 0.187 120.672 120.500 -0.026 0.000 2.105 176 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 176 R C 2.543 178.785 176.300 -0.097 0.000 1.135 176 R CA 1.802 57.871 56.100 -0.052 0.000 0.967 176 R CB -0.466 29.815 30.300 -0.031 0.000 0.861 176 R HN 0.475 nan 8.270 nan 0.000 0.442 177 S N -0.091 115.540 115.700 -0.115 0.000 2.387 177 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 177 S C 1.679 176.156 174.600 -0.205 0.000 1.026 177 S CA 0.928 59.041 58.200 -0.145 0.000 0.972 177 S CB -0.105 63.021 63.200 -0.123 0.000 0.814 177 S HN 0.131 nan 8.310 nan 0.000 0.477 178 M N 1.613 121.049 119.600 -0.273 0.000 2.117 178 M HA 0.081 4.561 4.480 -0.000 0.000 0.262 178 M C 1.708 177.849 176.300 -0.264 0.000 1.065 178 M CA 1.371 56.508 55.300 -0.272 0.000 1.114 178 M CB -0.633 31.797 32.600 -0.284 0.000 1.361 178 M HN 0.254 nan 8.290 nan 0.000 0.408 179 I N -0.826 119.609 120.570 -0.226 0.000 2.252 179 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 179 I C 2.296 178.236 176.117 -0.296 0.000 1.102 179 I CA 1.147 62.252 61.300 -0.324 0.000 1.385 179 I CB -0.662 37.225 38.000 -0.188 0.000 1.064 179 I HN 0.287 nan 8.210 nan 0.000 0.414 180 A N 0.396 123.072 122.820 -0.239 0.000 1.933 180 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 180 A C 1.911 179.339 177.584 -0.260 0.000 1.175 180 A CA 1.953 53.840 52.037 -0.250 0.000 0.628 180 A CB -0.545 18.343 19.000 -0.188 0.000 0.814 180 A HN 0.333 nan 8.150 nan 0.000 0.444 181 D N -1.606 118.667 120.400 -0.212 0.000 2.144 181 D HA -0.166 4.473 4.640 -0.000 0.000 0.199 181 D C 1.643 177.855 176.300 -0.147 0.000 0.984 181 D CA 1.585 55.485 54.000 -0.167 0.000 0.834 181 D CB -0.451 40.278 40.800 -0.119 0.000 0.955 181 D HN 0.727 nan 8.370 nan 0.000 0.465 182 Y N 1.183 121.275 120.300 -0.346 0.000 2.163 182 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 182 Y C 2.163 177.891 175.900 -0.286 0.000 1.136 182 Y CA 1.209 59.097 58.100 -0.353 0.000 1.147 182 Y CB -0.205 37.839 38.460 -0.693 0.000 0.987 182 Y HN -0.116 nan 8.280 nan 0.000 0.509 183 L N 0.571 121.418 121.223 -0.628 0.000 2.083 183 L HA -0.228 4.111 4.340 -0.000 0.000 0.209 183 L C 2.027 178.709 176.870 -0.313 0.000 1.083 183 L CA 1.096 55.514 54.840 -0.703 0.000 0.752 183 L CB -0.670 40.869 42.059 -0.866 0.000 0.899 183 L HN 0.329 nan 8.230 nan 0.000 0.433 184 N N 0.361 118.872 118.700 -0.316 0.000 2.244 184 N HA -0.171 4.568 4.740 -0.000 0.000 0.183 184 N C 1.768 177.186 175.510 -0.153 0.000 1.016 184 N CA 0.963 53.819 53.050 -0.323 0.000 0.866 184 N CB -0.061 38.032 38.487 -0.657 0.000 0.980 184 N HN 0.343 nan 8.380 nan 0.000 0.430 185 K N 0.498 120.823 120.400 -0.124 0.000 2.097 185 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 185 K C 1.512 178.112 176.600 0.001 0.000 1.049 185 K CA 0.817 57.088 56.287 -0.028 0.000 0.933 185 K CB 0.062 32.559 32.500 -0.005 0.000 0.717 185 K HN -0.070 nan 8.250 nan 0.000 0.442 186 L N 1.331 122.521 121.223 -0.055 0.000 2.056 186 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 186 L C 2.256 179.170 176.870 0.073 0.000 1.078 186 L CA 1.167 56.023 54.840 0.026 0.000 0.749 186 L CB -0.623 41.435 42.059 -0.000 0.000 0.901 186 L HN 0.230 nan 8.230 nan 0.000 0.433 187 I N -0.030 120.585 120.570 0.075 0.000 2.163 187 I HA -0.276 3.893 4.170 -0.000 0.000 0.243 187 I C 2.069 178.252 176.117 0.109 0.000 1.085 187 I CA 1.368 62.703 61.300 0.057 0.000 1.347 187 I CB -1.126 36.916 38.000 0.070 0.000 1.044 187 I HN 0.284 nan 8.210 nan 0.000 0.408 188 D N 0.628 121.107 120.400 0.133 0.000 2.178 188 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 188 D C 2.305 178.713 176.300 0.181 0.000 0.980 188 D CA 0.942 55.043 54.000 0.168 0.000 0.842 188 D CB -0.160 40.740 40.800 0.167 0.000 0.948 188 D HN 0.345 nan 8.370 nan 0.000 0.472 189 I N -0.455 120.214 120.570 0.164 0.000 2.493 189 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 189 I C 1.678 177.919 176.117 0.206 0.000 1.160 189 I CA 1.273 62.682 61.300 0.182 0.000 1.445 189 I CB 0.103 38.223 38.000 0.199 0.000 1.086 189 I HN 0.187 nan 8.210 nan 0.000 0.433 190 G N 0.353 109.259 108.800 0.177 0.000 2.370 190 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.174 190 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.174 190 G C 0.308 175.194 174.900 -0.024 0.000 1.002 190 G CA -0.066 45.133 45.100 0.164 0.000 0.730 190 G HN 0.189 nan 8.290 nan 0.000 0.497 191 V N -0.539 119.313 119.914 -0.103 0.000 2.843 191 V HA 0.723 4.843 4.120 -0.000 0.000 0.305 191 V C 1.310 177.171 176.094 -0.389 0.000 1.065 191 V CA 0.930 63.060 62.300 -0.282 0.000 1.116 191 V CB 1.437 33.071 31.823 -0.314 0.000 0.968 191 V HN 1.261 nan 8.190 nan 0.000 0.487 192 A N 2.680 125.179 122.820 -0.535 0.000 2.169 192 A HA 0.754 5.073 4.320 -0.000 0.000 0.210 192 A C 1.203 178.555 177.584 -0.388 0.000 1.168 192 A CA 0.737 52.425 52.037 -0.581 0.000 0.813 192 A CB -0.399 18.316 19.000 -0.476 0.000 0.861 192 A HN 2.088 nan 8.150 nan 0.000 0.481 193 G N -2.021 106.475 108.800 -0.507 0.000 2.321 193 G HA2 0.472 4.432 3.960 -0.000 0.000 0.296 193 G HA3 0.472 4.432 3.960 -0.000 0.000 0.296 193 G C -1.553 172.878 174.900 -0.781 0.000 1.287 193 G CA -0.706 44.172 45.100 -0.371 0.000 0.846 193 G HN 0.246 nan 8.290 nan 0.000 0.508 194 F N -0.543 119.421 119.950 0.023 0.000 2.613 194 F HA 0.702 5.229 4.527 -0.000 0.000 0.310 194 F C 0.212 175.571 175.800 -0.735 0.000 1.085 194 F CA -0.899 56.974 58.000 -0.212 0.000 0.945 194 F CB 2.440 41.312 39.000 -0.215 0.000 1.298 194 F HN 0.509 nan 8.300 nan 0.000 0.455 195 R N 2.828 122.919 120.500 -0.683 0.000 2.229 195 R HA 0.502 4.842 4.340 -0.000 0.000 0.328 195 R C -1.243 174.831 176.300 -0.377 0.000 1.009 195 R CA -0.475 54.942 56.100 -1.138 0.000 0.864 195 R CB 0.504 30.365 30.300 -0.732 0.000 1.085 195 R HN 0.574 nan 8.270 nan 0.000 0.453 196 I N 4.505 124.898 120.570 -0.295 0.000 2.281 196 I HA 0.069 4.239 4.170 -0.000 0.000 0.293 196 I C 0.198 176.293 176.117 -0.038 0.000 1.085 196 I CA -0.542 60.687 61.300 -0.119 0.000 1.257 196 I CB 0.244 38.185 38.000 -0.098 0.000 1.430 196 I HN 0.698 nan 8.210 nan 0.000 0.489 197 D N 5.532 125.957 120.400 0.042 0.000 2.443 197 D HA 0.287 4.927 4.640 -0.000 0.000 0.239 197 D C 0.997 177.377 176.300 0.133 0.000 1.136 197 D CA 0.465 54.550 54.000 0.142 0.000 0.879 197 D CB 0.830 41.794 40.800 0.275 0.000 1.195 197 D HN 0.772 nan 8.370 nan 0.000 0.443 198 A N 2.658 125.579 122.820 0.168 0.000 2.745 198 A HA -0.243 4.077 4.320 -0.000 0.000 0.296 198 A C 1.802 179.454 177.584 0.114 0.000 1.500 198 A CA 1.173 53.343 52.037 0.222 0.000 0.766 198 A CB -2.101 17.116 19.000 0.361 0.000 1.030 198 A HN 0.446 nan 8.150 nan 0.000 0.489 199 S N -0.668 115.012 115.700 -0.033 0.000 2.419 199 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 199 S C 1.834 176.277 174.600 -0.261 0.000 1.016 199 S CA 1.497 59.606 58.200 -0.152 0.000 0.974 199 S CB -0.139 62.874 63.200 -0.311 0.000 0.786 199 S HN 0.873 nan 8.310 nan 0.000 0.492 200 K N 0.750 120.947 120.400 -0.339 0.000 2.152 200 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 200 K C 0.997 177.351 176.600 -0.409 0.000 1.048 200 K CA 1.396 57.450 56.287 -0.389 0.000 0.933 200 K CB -0.147 32.069 32.500 -0.474 0.000 0.721 200 K HN 0.473 nan 8.250 nan 0.000 0.447 201 H N -0.655 118.377 119.070 -0.064 0.000 2.533 201 H HA 0.206 4.762 4.556 -0.000 0.000 0.271 201 H C -0.178 175.089 175.328 -0.101 0.000 1.000 201 H CA 0.082 56.083 56.048 -0.079 0.000 1.149 201 H CB 0.160 29.919 29.762 -0.005 0.000 1.375 201 H HN 0.071 nan 8.280 nan 0.000 0.582 202 M N -0.707 118.878 119.600 -0.025 0.000 2.644 202 M HA 0.225 4.704 4.480 -0.000 0.000 0.304 202 M C -1.157 175.102 176.300 -0.069 0.000 1.215 202 M CA -0.854 54.442 55.300 -0.007 0.000 0.871 202 M CB 2.264 34.926 32.600 0.103 0.000 1.740 202 M HN 0.114 nan 8.290 nan 0.000 0.464 203 W N 1.706 123.028 121.300 0.038 0.000 2.266 203 W HA 0.273 4.932 4.660 -0.001 0.000 0.317 203 W C -1.821 174.661 176.519 -0.062 0.000 1.310 203 W CA -1.016 56.301 57.345 -0.047 0.000 1.207 203 W CB -0.094 29.324 29.460 -0.070 0.000 1.199 203 W HN 0.473 nan 8.180 nan 0.000 0.544 204 P HA -0.214 nan 4.420 nan 0.000 0.216 204 P C 1.692 179.001 177.300 0.016 0.000 1.150 204 P CA 2.410 65.424 63.100 -0.142 0.000 0.843 204 P CB 0.131 31.578 31.700 -0.422 0.000 0.787 205 G N -0.819 108.015 108.800 0.057 0.000 2.443 205 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 205 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 205 G C 1.184 176.113 174.900 0.049 0.000 1.131 205 G CA 0.625 45.746 45.100 0.035 0.000 0.775 205 G HN 0.186 nan 8.290 nan 0.000 0.547 206 D N 0.595 121.057 120.400 0.104 0.000 2.149 206 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 206 D C 2.540 178.876 176.300 0.060 0.000 0.972 206 D CA 0.115 54.167 54.000 0.086 0.000 0.835 206 D CB 0.010 40.899 40.800 0.149 0.000 0.966 206 D HN 0.167 nan 8.370 nan 0.000 0.476 207 I N 0.953 121.572 120.570 0.080 0.000 2.226 207 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 207 I C 2.272 178.401 176.117 0.020 0.000 1.100 207 I CA 0.972 62.304 61.300 0.053 0.000 1.374 207 I CB -0.656 37.407 38.000 0.105 0.000 1.057 207 I HN -0.032 nan 8.210 nan 0.000 0.413 208 K N 1.803 122.220 120.400 0.028 0.000 2.032 208 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 208 K C 2.114 178.711 176.600 -0.005 0.000 1.048 208 K CA 1.870 58.163 56.287 0.010 0.000 0.927 208 K CB -0.478 32.031 32.500 0.014 0.000 0.712 208 K HN 0.238 nan 8.250 nan 0.000 0.441 209 A N -0.050 122.769 122.820 -0.003 0.000 1.933 209 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 209 A C 2.330 179.897 177.584 -0.028 0.000 1.175 209 A CA 1.865 53.894 52.037 -0.012 0.000 0.628 209 A CB -0.709 18.286 19.000 -0.008 0.000 0.814 209 A HN 0.137 nan 8.150 nan 0.000 0.444 210 V N -0.331 119.560 119.914 -0.038 0.000 2.270 210 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 210 V C 2.457 178.498 176.094 -0.089 0.000 1.043 210 V CA 1.763 64.019 62.300 -0.074 0.000 1.014 210 V CB -0.766 31.002 31.823 -0.093 0.000 0.645 210 V HN 0.470 nan 8.190 nan 0.000 0.447 211 L N 0.194 121.372 121.223 -0.074 0.000 2.079 211 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 211 L C 2.027 178.868 176.870 -0.048 0.000 1.081 211 L CA 1.780 56.578 54.840 -0.070 0.000 0.752 211 L CB -1.171 40.857 42.059 -0.052 0.000 0.896 211 L HN 0.341 nan 8.230 nan 0.000 0.433 212 D N -0.517 119.863 120.400 -0.034 0.000 2.350 212 D HA -0.121 4.518 4.640 -0.000 0.000 0.216 212 D C 1.867 178.158 176.300 -0.015 0.000 0.968 212 D CA 0.720 54.709 54.000 -0.018 0.000 0.894 212 D CB 0.032 40.826 40.800 -0.011 0.000 0.909 212 D HN 0.349 nan 8.370 nan 0.000 0.520 213 K N -0.229 120.150 120.400 -0.035 0.000 2.404 213 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 213 K C 0.534 177.107 176.600 -0.044 0.000 1.023 213 K CA -0.051 56.215 56.287 -0.035 0.000 1.094 213 K CB 0.615 33.076 32.500 -0.064 0.000 0.841 213 K HN 0.090 nan 8.250 nan 0.000 0.523 214 L N 1.436 122.629 121.223 -0.049 0.000 2.397 214 L HA 0.155 4.494 4.340 -0.000 0.000 0.271 214 L C 0.544 177.456 176.870 0.070 0.000 1.148 214 L CA -0.412 54.395 54.840 -0.055 0.000 0.825 214 L CB 0.413 42.442 42.059 -0.049 0.000 1.117 214 L HN 0.195 nan 8.230 nan 0.000 0.456 215 H N 1.322 120.383 119.070 -0.014 0.000 2.679 215 H HA 0.094 4.649 4.556 -0.000 0.000 0.369 215 H C -0.091 175.232 175.328 -0.010 0.000 1.178 215 H CA -0.932 55.112 56.048 -0.007 0.000 1.419 215 H CB 0.679 30.441 29.762 0.001 0.000 1.458 215 H HN 0.533 nan 8.280 nan 0.000 0.605 216 N N 0.864 119.633 118.700 0.115 0.000 2.399 216 N HA 0.051 4.791 4.740 -0.000 0.000 0.250 216 N C -0.021 175.515 175.510 0.044 0.000 1.272 216 N CA -0.232 52.846 53.050 0.046 0.000 0.928 216 N CB 0.597 39.100 38.487 0.026 0.000 1.158 216 N HN 0.318 nan 8.380 nan 0.000 0.463 217 L N 0.929 122.134 121.223 -0.030 0.000 2.473 217 L HA 0.076 4.416 4.340 -0.000 0.000 0.268 217 L C 1.252 178.206 176.870 0.139 0.000 1.215 217 L CA -0.395 54.398 54.840 -0.078 0.000 0.823 217 L CB 0.120 41.866 42.059 -0.523 0.000 1.099 217 L HN 0.472 nan 8.230 nan 0.000 0.483 218 N N 1.032 119.904 118.700 0.287 0.000 2.434 218 N HA -0.066 4.674 4.740 -0.000 0.000 0.268 218 N C 0.914 176.631 175.510 0.345 0.000 1.256 218 N CA 0.225 53.472 53.050 0.330 0.000 0.914 218 N CB 1.043 39.794 38.487 0.441 0.000 1.088 218 N HN 0.684 nan 8.380 nan 0.000 0.478 219 T N 0.426 115.064 114.554 0.140 0.000 3.163 219 T HA -0.018 4.332 4.350 -0.000 0.000 0.260 219 T C 1.218 175.869 174.700 -0.082 0.000 1.156 219 T CA 0.646 62.786 62.100 0.066 0.000 1.072 219 T CB -0.361 68.519 68.868 0.020 0.000 0.937 219 T HN 0.525 nan 8.240 nan 0.000 0.528 220 N N -0.180 118.380 118.700 -0.234 0.000 2.309 220 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 220 N C 0.885 175.967 175.510 -0.713 0.000 1.018 220 N CA 0.980 53.657 53.050 -0.621 0.000 0.876 220 N CB 0.028 37.802 38.487 -1.188 0.000 0.972 220 N HN 0.550 nan 8.380 nan 0.000 0.434 221 W N -0.827 120.356 121.300 -0.196 0.000 2.782 221 W HA 0.289 4.949 4.660 -0.000 0.000 0.268 221 W C -0.318 175.810 176.519 -0.651 0.000 1.043 221 W CA -0.249 56.800 57.345 -0.493 0.000 1.387 221 W CB 0.157 29.135 29.460 -0.803 0.000 0.904 221 W HN -0.161 nan 8.180 nan 0.000 0.625 222 F N 1.102 121.156 119.950 0.174 0.000 2.507 222 F HA 0.497 5.024 4.527 -0.000 0.000 0.327 222 F C -2.007 173.820 175.800 0.045 0.000 1.068 222 F CA -2.656 55.402 58.000 0.095 0.000 0.965 222 F CB 0.108 39.159 39.000 0.086 0.000 1.192 222 F HN -0.498 nan 8.300 nan 0.000 0.476 223 P HA 0.134 nan 4.420 nan 0.000 0.269 223 P C -0.821 176.546 177.300 0.112 0.000 1.209 223 P CA -0.253 62.917 63.100 0.117 0.000 0.776 223 P CB 0.479 32.233 31.700 0.091 0.000 0.876 224 A N 2.561 125.421 122.820 0.067 0.000 2.531 224 A HA 0.407 4.727 4.320 -0.000 0.000 0.236 224 A C 1.469 179.080 177.584 0.044 0.000 1.062 224 A CA 0.704 52.771 52.037 0.050 0.000 0.760 224 A CB -1.321 17.694 19.000 0.026 0.000 0.995 224 A HN 0.899 nan 8.150 nan 0.000 0.501 225 G N 1.532 110.354 108.800 0.036 0.000 2.143 225 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 225 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 225 G C 0.366 175.282 174.900 0.026 0.000 0.991 225 G CA 0.371 45.487 45.100 0.026 0.000 0.689 225 G HN 1.175 nan 8.290 nan 0.000 0.522 226 S N 1.033 116.753 115.700 0.033 0.000 2.523 226 S HA 0.606 5.075 4.470 -0.000 0.000 0.275 226 S C 0.646 175.227 174.600 -0.031 0.000 1.281 226 S CA -0.536 57.670 58.200 0.011 0.000 1.050 226 S CB 1.057 64.274 63.200 0.028 0.000 0.937 226 S HN 0.421 nan 8.310 nan 0.000 0.492 227 R N 3.111 123.593 120.500 -0.030 0.000 2.486 227 R HA 0.449 4.789 4.340 -0.000 0.000 0.286 227 R C -2.667 173.602 176.300 -0.051 0.000 0.999 227 R CA -2.753 53.328 56.100 -0.032 0.000 0.993 227 R CB -0.121 30.166 30.300 -0.021 0.000 1.084 227 R HN 0.390 nan 8.270 nan 0.000 0.487 228 P HA -0.001 nan 4.420 nan 0.000 0.268 228 P C -0.388 176.959 177.300 0.079 0.000 1.205 228 P CA -0.045 63.041 63.100 -0.024 0.000 0.771 228 P CB 0.368 32.099 31.700 0.052 0.000 0.858 229 F N 4.209 124.134 119.950 -0.042 0.000 2.495 229 F HA 0.233 4.760 4.527 -0.000 0.000 0.365 229 F C -0.052 175.804 175.800 0.094 0.000 1.090 229 F CA -0.320 57.690 58.000 0.017 0.000 1.235 229 F CB 0.317 39.369 39.000 0.086 0.000 1.119 229 F HN 0.109 nan 8.300 nan 0.000 0.562 230 I N 8.512 128.834 120.570 -0.413 0.000 2.418 230 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 230 I C -0.927 174.910 176.117 -0.467 0.000 1.008 230 I CA -0.679 60.403 61.300 -0.362 0.000 1.104 230 I CB 1.212 39.111 38.000 -0.169 0.000 1.264 230 I HN 0.537 nan 8.210 nan 0.000 0.438 231 F N 3.501 123.121 119.950 -0.550 0.000 2.499 231 F HA 0.663 5.190 4.527 -0.000 0.000 0.333 231 F C -0.306 175.409 175.800 -0.142 0.000 1.138 231 F CA -0.915 56.867 58.000 -0.364 0.000 0.945 231 F CB 1.029 39.794 39.000 -0.392 0.000 1.181 231 F HN 0.350 nan 8.300 nan 0.000 0.435 232 Q N 2.735 122.552 119.800 0.029 0.000 2.256 232 Q HA 0.170 4.510 4.340 -0.000 0.000 0.254 232 Q C -0.444 175.575 176.000 0.032 0.000 0.916 232 Q CA -0.622 55.166 55.803 -0.025 0.000 0.932 232 Q CB 1.994 30.713 28.738 -0.033 0.000 1.207 232 Q HN 0.691 nan 8.270 nan 0.000 0.426 233 E N 3.180 123.395 120.200 0.024 0.000 2.070 233 E HA 0.193 4.543 4.350 -0.000 0.000 0.282 233 E C -1.385 175.238 176.600 0.037 0.000 1.104 233 E CA -0.212 56.273 56.400 0.142 0.000 0.876 233 E CB 0.485 30.286 29.700 0.168 0.000 1.055 233 E HN 0.314 nan 8.360 nan 0.000 0.401 234 V N 6.405 126.369 119.914 0.084 0.000 2.525 234 V HA 0.264 4.384 4.120 -0.000 0.000 0.299 234 V C -0.468 175.671 176.094 0.075 0.000 1.034 234 V CA -0.867 61.388 62.300 -0.076 0.000 0.863 234 V CB 1.490 33.160 31.823 -0.255 0.000 0.999 234 V HN 0.560 nan 8.190 nan 0.000 0.423 235 I N 4.385 124.884 120.570 -0.118 0.000 2.301 235 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 235 I C -0.151 175.915 176.117 -0.085 0.000 1.046 235 I CA 0.077 61.240 61.300 -0.229 0.000 1.282 235 I CB 0.890 38.582 38.000 -0.512 0.000 1.409 235 I HN 0.593 nan 8.210 nan 0.000 0.484 236 D N 6.628 127.043 120.400 0.025 0.000 2.336 236 D HA 0.280 4.920 4.640 -0.000 0.000 0.248 236 D C 0.001 176.336 176.300 0.058 0.000 1.326 236 D CA -0.320 53.697 54.000 0.027 0.000 0.973 236 D CB 0.844 41.670 40.800 0.043 0.000 1.255 236 D HN 0.394 nan 8.370 nan 0.000 0.558 237 L N 2.559 123.804 121.223 0.037 0.000 2.611 237 L HA 0.485 4.825 4.340 -0.000 0.000 0.229 237 L C 1.046 177.953 176.870 0.062 0.000 1.137 237 L CA 0.201 55.077 54.840 0.060 0.000 0.901 237 L CB -0.402 41.686 42.059 0.048 0.000 1.098 237 L HN 0.648 nan 8.230 nan 0.000 0.456 238 G N -1.129 107.701 108.800 0.049 0.000 2.697 238 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 238 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 238 G C 0.409 175.326 174.900 0.027 0.000 1.179 238 G CA -0.555 44.572 45.100 0.044 0.000 0.765 238 G HN 0.390 nan 8.290 nan 0.000 0.649 239 G N -0.031 108.782 108.800 0.021 0.000 2.179 239 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.257 239 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.257 239 G C 0.313 175.220 174.900 0.012 0.000 1.010 239 G CA 1.710 46.819 45.100 0.015 0.000 0.736 239 G HN 1.207 nan 8.290 nan 0.000 0.513 240 E N -1.252 118.954 120.200 0.010 0.000 2.239 240 E HA 0.765 5.115 4.350 -0.000 0.000 0.261 240 E C 1.585 178.188 176.600 0.004 0.000 1.016 240 E CA -0.065 56.338 56.400 0.005 0.000 0.882 240 E CB 0.980 30.678 29.700 -0.004 0.000 1.190 240 E HN 0.402 nan 8.360 nan 0.000 0.415 241 A N 2.281 125.104 122.820 0.004 0.000 2.019 241 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 241 A C 0.708 178.278 177.584 -0.023 0.000 1.164 241 A CA 1.054 53.090 52.037 -0.002 0.000 0.644 241 A CB -0.239 18.764 19.000 0.005 0.000 0.805 241 A HN 0.485 nan 8.150 nan 0.000 0.449 242 I N -0.243 120.310 120.570 -0.030 0.000 2.465 242 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 242 I C -0.631 175.487 176.117 0.002 0.000 1.014 242 I CA -0.587 60.696 61.300 -0.028 0.000 1.093 242 I CB 2.176 40.146 38.000 -0.050 0.000 1.267 242 I HN 0.042 nan 8.210 nan 0.000 0.431 243 K N 3.296 123.700 120.400 0.007 0.000 2.138 243 K HA 0.322 4.642 4.320 -0.000 0.000 0.263 243 K C 0.918 177.535 176.600 0.029 0.000 0.965 243 K CA -0.491 55.795 56.287 -0.002 0.000 0.868 243 K CB 1.731 34.203 32.500 -0.047 0.000 1.083 243 K HN 0.672 nan 8.250 nan 0.000 0.443 244 S N 0.176 115.884 115.700 0.014 0.000 2.399 244 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 244 S C 1.884 176.309 174.600 -0.291 0.000 1.022 244 S CA 1.540 59.763 58.200 0.039 0.000 0.983 244 S CB -0.445 62.834 63.200 0.131 0.000 0.803 244 S HN 0.711 nan 8.310 nan 0.000 0.480 245 S N 2.218 117.521 115.700 -0.662 0.000 2.442 245 S HA -0.136 4.333 4.470 -0.000 0.000 0.236 245 S C 1.527 175.663 174.600 -0.774 0.000 1.007 245 S CA 1.006 58.318 58.200 -1.481 0.000 0.965 245 S CB -0.643 62.118 63.200 -0.731 0.000 0.773 245 S HN 0.675 nan 8.310 nan 0.000 0.504 246 E N 0.009 119.991 120.200 -0.362 0.000 2.333 246 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 246 E C 0.635 176.974 176.600 -0.435 0.000 1.007 246 E CA 1.041 57.232 56.400 -0.348 0.000 0.845 246 E CB -0.241 29.222 29.700 -0.395 0.000 0.766 246 E HN 0.823 nan 8.360 nan 0.000 0.507 247 Y N -1.719 118.494 120.300 -0.144 0.000 2.467 247 Y HA 0.094 4.643 4.550 -0.000 0.000 0.250 247 Y C 1.205 177.241 175.900 0.225 0.000 1.155 247 Y CA -0.475 57.645 58.100 0.032 0.000 1.249 247 Y CB 0.357 38.847 38.460 0.051 0.000 1.146 247 Y HN -0.008 nan 8.280 nan 0.000 0.524 248 F N -0.043 120.028 119.950 0.202 0.000 2.250 248 F HA -0.088 4.439 4.527 -0.000 0.000 0.301 248 F C 2.269 178.228 175.800 0.265 0.000 1.077 248 F CA 0.979 59.106 58.000 0.212 0.000 1.348 248 F CB -1.237 37.839 39.000 0.128 0.000 1.040 248 F HN 0.102 nan 8.300 nan 0.000 0.509 249 G N -0.622 108.392 108.800 0.356 0.000 2.598 249 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 249 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 249 G C 1.522 176.541 174.900 0.199 0.000 1.131 249 G CA 0.407 45.669 45.100 0.271 0.000 0.785 249 G HN 0.258 nan 8.290 nan 0.000 0.539 250 N N 0.357 119.166 118.700 0.182 0.000 2.405 250 N HA 0.241 4.981 4.740 -0.000 0.000 0.175 250 N C 1.115 176.595 175.510 -0.050 0.000 1.051 250 N CA 0.985 54.076 53.050 0.068 0.000 0.899 250 N CB 1.059 39.612 38.487 0.111 0.000 1.000 250 N HN 0.442 nan 8.380 nan 0.000 0.451 251 G N -0.319 108.499 108.800 0.031 0.000 2.350 251 G HA2 0.088 4.048 3.960 -0.000 0.000 0.276 251 G HA3 0.088 4.048 3.960 -0.000 0.000 0.276 251 G C -1.283 173.794 174.900 0.296 0.000 1.313 251 G CA -0.933 44.090 45.100 -0.129 0.000 0.903 251 G HN -0.033 nan 8.290 nan 0.000 0.490 252 R N -1.206 119.424 120.500 0.217 0.000 2.726 252 R HA 0.613 4.953 4.340 -0.000 0.000 0.272 252 R C -0.534 175.896 176.300 0.218 0.000 1.097 252 R CA -0.312 55.928 56.100 0.234 0.000 1.198 252 R CB 1.030 31.432 30.300 0.171 0.000 1.114 252 R HN 0.348 nan 8.270 nan 0.000 0.550 253 V N 0.334 120.390 119.914 0.236 0.000 2.789 253 V HA 0.162 4.282 4.120 -0.000 0.000 0.311 253 V C -0.058 176.166 176.094 0.217 0.000 1.073 253 V CA -1.036 61.414 62.300 0.250 0.000 0.921 253 V CB 2.140 34.178 31.823 0.358 0.000 1.009 253 V HN 0.964 nan 8.190 nan 0.000 0.426 254 T N 0.336 115.030 114.554 0.233 0.000 2.867 254 T HA 0.238 4.588 4.350 -0.000 0.000 0.297 254 T C -0.092 174.704 174.700 0.160 0.000 0.989 254 T CA -0.187 62.049 62.100 0.227 0.000 1.159 254 T CB 0.718 69.733 68.868 0.245 0.000 0.928 254 T HN 0.687 nan 8.240 nan 0.000 0.538 255 E N 2.482 122.671 120.200 -0.019 0.000 1.998 255 E HA 0.306 4.656 4.350 -0.000 0.000 0.257 255 E C -0.342 176.060 176.600 -0.330 0.000 1.038 255 E CA -1.027 55.309 56.400 -0.106 0.000 0.869 255 E CB -0.604 29.017 29.700 -0.132 0.000 1.135 255 E HN 0.672 nan 8.360 nan 0.000 0.430 256 F N 2.372 122.250 119.950 -0.120 0.000 2.604 256 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 256 F C 1.709 177.387 175.800 -0.203 0.000 1.131 256 F CA 0.699 58.610 58.000 -0.148 0.000 1.457 256 F CB 0.181 39.197 39.000 0.027 0.000 1.095 256 F HN 0.374 nan 8.300 nan 0.000 0.574 257 K N -0.972 119.359 120.400 -0.116 0.000 2.211 257 K HA -0.213 4.107 4.320 -0.000 0.000 0.203 257 K C 1.753 178.095 176.600 -0.431 0.000 1.050 257 K CA 1.086 57.259 56.287 -0.190 0.000 0.945 257 K CB -0.361 32.013 32.500 -0.211 0.000 0.732 257 K HN 0.258 nan 8.250 nan 0.000 0.451 258 Y N 1.204 120.990 120.300 -0.856 0.000 2.070 258 Y HA -0.215 4.334 4.550 -0.000 0.000 0.280 258 Y C 2.372 178.134 175.900 -0.230 0.000 1.148 258 Y CA 2.050 59.690 58.100 -0.768 0.000 1.125 258 Y CB -0.683 37.335 38.460 -0.738 0.000 0.975 258 Y HN 0.037 nan 8.280 nan 0.000 0.492 259 G N -0.905 107.853 108.800 -0.070 0.000 2.448 259 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 259 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 259 G C 1.733 176.642 174.900 0.015 0.000 1.135 259 G CA 0.701 45.800 45.100 -0.001 0.000 0.784 259 G HN 0.609 nan 8.290 nan 0.000 0.543 260 A N 0.932 123.770 122.820 0.030 0.000 1.873 260 A HA 0.048 4.367 4.320 -0.000 0.000 0.215 260 A C 2.378 180.014 177.584 0.088 0.000 1.186 260 A CA 1.650 53.735 52.037 0.080 0.000 0.616 260 A CB -0.219 18.844 19.000 0.107 0.000 0.823 260 A HN 0.186 nan 8.150 nan 0.000 0.442 261 K N -0.755 119.719 120.400 0.123 0.000 2.062 261 K HA -0.012 4.307 4.320 -0.000 0.000 0.205 261 K C 1.889 178.496 176.600 0.011 0.000 1.051 261 K CA 0.938 57.348 56.287 0.205 0.000 0.941 261 K CB -0.712 32.054 32.500 0.444 0.000 0.719 261 K HN 0.412 nan 8.250 nan 0.000 0.440 262 L N 0.998 122.173 121.223 -0.079 0.000 2.093 262 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 262 L C 2.092 178.765 176.870 -0.328 0.000 1.085 262 L CA 1.961 56.545 54.840 -0.427 0.000 0.755 262 L CB -1.035 40.737 42.059 -0.478 0.000 0.904 262 L HN 0.209 nan 8.230 nan 0.000 0.435 263 G N -1.963 106.728 108.800 -0.182 0.000 2.418 263 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 263 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 263 G C 1.448 176.178 174.900 -0.283 0.000 1.158 263 G CA 1.177 46.155 45.100 -0.202 0.000 0.771 263 G HN 0.415 nan 8.290 nan 0.000 0.545 264 T N 0.824 115.288 114.554 -0.151 0.000 2.708 264 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 264 T C 2.551 177.178 174.700 -0.121 0.000 1.037 264 T CA 1.308 63.367 62.100 -0.067 0.000 1.146 264 T CB -0.282 68.665 68.868 0.131 0.000 0.865 264 T HN 0.063 nan 8.240 nan 0.000 0.435 265 V N 1.122 120.938 119.914 -0.164 0.000 2.295 265 V HA -0.126 3.993 4.120 -0.000 0.000 0.246 265 V C 2.651 178.553 176.094 -0.320 0.000 1.049 265 V CA 1.331 63.496 62.300 -0.226 0.000 1.024 265 V CB -0.628 30.960 31.823 -0.392 0.000 0.648 265 V HN 0.310 nan 8.190 nan 0.000 0.447 266 V N -0.206 119.472 119.914 -0.394 0.000 2.626 266 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 266 V C 2.379 178.275 176.094 -0.329 0.000 1.067 266 V CA 1.685 63.758 62.300 -0.378 0.000 1.081 266 V CB -0.785 30.811 31.823 -0.379 0.000 0.686 266 V HN 0.472 nan 8.190 nan 0.000 0.468 267 R N -0.153 120.096 120.500 -0.419 0.000 2.299 267 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 267 R C 0.609 176.718 176.300 -0.319 0.000 0.971 267 R CA 0.011 55.783 56.100 -0.546 0.000 1.030 267 R CB -0.056 29.485 30.300 -1.264 0.000 0.932 267 R HN 0.405 nan 8.270 nan 0.000 0.477 268 K N -0.369 119.920 120.400 -0.186 0.000 3.096 268 K HA -0.173 4.146 4.320 -0.000 0.000 0.266 268 K C -1.016 175.711 176.600 0.212 0.000 1.043 268 K CA 0.397 56.671 56.287 -0.021 0.000 0.758 268 K CB -0.948 31.530 32.500 -0.036 0.000 1.260 268 K HN 0.139 nan 8.250 nan 0.000 0.481 269 W N 0.383 121.670 121.300 -0.023 0.000 2.359 269 W HA 0.279 4.939 4.660 -0.000 0.000 0.344 269 W C 1.077 177.609 176.519 0.020 0.000 1.170 269 W CA -1.073 56.271 57.345 -0.001 0.000 1.296 269 W CB 0.925 30.388 29.460 0.004 0.000 1.197 269 W HN 0.159 nan 8.180 nan 0.000 0.618 270 S N 1.339 117.169 115.700 0.217 0.000 3.491 270 S HA -0.086 4.384 4.470 -0.000 0.000 0.371 270 S C 1.057 175.736 174.600 0.132 0.000 0.980 270 S CA 1.594 59.871 58.200 0.129 0.000 1.204 270 S CB -1.464 61.814 63.200 0.131 0.000 0.915 270 S HN 1.515 nan 8.310 nan 0.000 0.482 271 G N -0.462 108.414 108.800 0.127 0.000 2.189 271 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 271 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 271 G C -0.172 174.845 174.900 0.194 0.000 0.975 271 G CA 0.519 45.702 45.100 0.137 0.000 0.644 271 G HN 0.626 nan 8.290 nan 0.000 0.537 272 E N 0.540 120.844 120.200 0.174 0.000 2.373 272 E HA 0.565 4.915 4.350 -0.000 0.000 0.263 272 E C 0.494 177.036 176.600 -0.096 0.000 1.073 272 E CA 0.184 56.689 56.400 0.175 0.000 0.894 272 E CB 0.964 30.784 29.700 0.201 0.000 1.008 272 E HN 0.527 nan 8.360 nan 0.000 0.420 273 K N 1.324 121.470 120.400 -0.423 0.000 2.477 273 K HA 0.304 4.624 4.320 -0.000 0.000 0.255 273 K C 0.827 177.141 176.600 -0.477 0.000 0.952 273 K CA -0.622 55.315 56.287 -0.584 0.000 0.826 273 K CB 1.986 33.932 32.500 -0.924 0.000 1.331 273 K HN 0.298 nan 8.250 nan 0.000 0.437 274 M N 1.238 120.618 119.600 -0.366 0.000 2.279 274 M HA -0.171 4.308 4.480 -0.000 0.000 0.264 274 M C 1.653 177.880 176.300 -0.122 0.000 1.062 274 M CA 1.945 57.048 55.300 -0.328 0.000 1.099 274 M CB 0.049 32.437 32.600 -0.353 0.000 1.394 274 M HN 0.746 nan 8.290 nan 0.000 0.426 275 S N -0.813 114.826 115.700 -0.101 0.000 2.469 275 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 275 S C 1.506 176.320 174.600 0.357 0.000 0.998 275 S CA 0.813 59.121 58.200 0.181 0.000 0.957 275 S CB -1.107 62.129 63.200 0.060 0.000 0.764 275 S HN 0.702 nan 8.310 nan 0.000 0.514 276 Y N 1.087 121.470 120.300 0.139 0.000 2.616 276 Y HA 0.230 4.780 4.550 -0.000 0.000 0.296 276 Y C 1.695 177.763 175.900 0.280 0.000 1.154 276 Y CA -0.163 58.040 58.100 0.172 0.000 1.325 276 Y CB -0.285 38.297 38.460 0.203 0.000 1.007 276 Y HN 0.272 nan 8.280 nan 0.000 0.542 277 L N 0.461 121.816 121.223 0.221 0.000 2.610 277 L HA -0.101 4.239 4.340 -0.000 0.000 0.232 277 L C 2.303 179.038 176.870 -0.224 0.000 1.149 277 L CA 0.518 55.315 54.840 -0.072 0.000 0.872 277 L CB -0.286 41.460 42.059 -0.522 0.000 0.992 277 L HN 0.186 nan 8.230 nan 0.000 0.447 278 K N 2.027 122.092 120.400 -0.558 0.000 2.113 278 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 278 K C 1.184 177.449 176.600 -0.560 0.000 1.047 278 K CA 2.022 57.542 56.287 -1.278 0.000 0.928 278 K CB -0.060 31.769 32.500 -1.119 0.000 0.716 278 K HN 0.619 nan 8.250 nan 0.000 0.446 279 N N -0.779 117.807 118.700 -0.189 0.000 2.320 279 N HA -0.026 4.713 4.740 -0.000 0.000 0.237 279 N C -0.257 175.280 175.510 0.044 0.000 1.129 279 N CA -0.748 52.242 53.050 -0.099 0.000 0.854 279 N CB -0.036 38.407 38.487 -0.073 0.000 1.083 279 N HN 0.195 nan 8.380 nan 0.000 0.504 280 W N 1.766 122.859 121.300 -0.346 0.000 2.293 280 W HA 0.199 4.859 4.660 -0.000 0.000 0.342 280 W C 0.625 176.783 176.519 -0.601 0.000 1.274 280 W CA 1.956 58.880 57.345 -0.701 0.000 1.290 280 W CB 0.581 29.553 29.460 -0.814 0.000 1.176 280 W HN 0.497 nan 8.180 nan 0.000 0.570 281 G N 3.761 111.792 108.800 -1.281 0.000 2.460 281 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.207 281 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.207 281 G C 0.316 174.724 174.900 -0.819 0.000 1.170 281 G CA 0.106 44.531 45.100 -1.126 0.000 1.151 281 G HN 0.468 nan 8.290 nan 0.000 0.575 282 E N 0.814 120.841 120.200 -0.287 0.000 2.209 282 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 282 E C 2.495 178.967 176.600 -0.213 0.000 0.993 282 E CA 1.738 58.056 56.400 -0.137 0.000 0.819 282 E CB -0.534 29.174 29.700 0.014 0.000 0.745 282 E HN 0.830 nan 8.360 nan 0.000 0.477 283 G N -0.425 108.241 108.800 -0.222 0.000 2.470 283 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 283 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 283 G C 0.484 175.241 174.900 -0.239 0.000 1.121 283 G CA 0.276 45.271 45.100 -0.176 0.000 0.766 283 G HN 0.263 nan 8.290 nan 0.000 0.553 284 W N 0.091 120.957 121.300 -0.724 0.000 3.330 284 W HA 0.449 5.109 4.660 -0.000 0.000 0.348 284 W C 1.613 177.732 176.519 -0.667 0.000 1.205 284 W CA -0.232 56.630 57.345 -0.805 0.000 1.841 284 W CB 0.068 28.754 29.460 -1.289 0.000 1.084 284 W HN 0.297 nan 8.180 nan 0.000 0.665 285 G N -0.563 108.069 108.800 -0.280 0.000 2.141 285 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 285 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 285 G C 0.286 175.271 174.900 0.142 0.000 0.982 285 G CA -0.567 44.497 45.100 -0.059 0.000 0.662 285 G HN 0.242 nan 8.290 nan 0.000 0.527 286 F N 1.085 120.976 119.950 -0.099 0.000 2.440 286 F HA 0.526 5.052 4.527 -0.000 0.000 0.323 286 F C 1.818 177.663 175.800 0.075 0.000 1.192 286 F CA -0.751 57.203 58.000 -0.077 0.000 1.252 286 F CB 0.445 39.235 39.000 -0.350 0.000 1.214 286 F HN 0.252 nan 8.300 nan 0.000 0.578 287 M N 0.947 120.776 119.600 0.382 0.000 2.167 287 M HA 0.328 4.808 4.480 -0.000 0.000 0.300 287 M C -2.706 173.737 176.300 0.238 0.000 1.171 287 M CA -1.534 53.962 55.300 0.328 0.000 1.171 287 M CB -0.613 32.212 32.600 0.375 0.000 1.396 287 M HN 0.086 nan 8.290 nan 0.000 0.466 288 P HA 0.012 nan 4.420 nan 0.000 0.266 288 P C 0.244 177.458 177.300 -0.142 0.000 1.195 288 P CA 0.109 63.180 63.100 -0.049 0.000 0.768 288 P CB 0.824 32.406 31.700 -0.196 0.000 0.838 289 S N 2.637 118.229 115.700 -0.180 0.000 2.387 289 S HA -0.208 4.262 4.470 -0.000 0.000 0.230 289 S C 1.301 175.667 174.600 -0.389 0.000 1.035 289 S CA 2.027 59.890 58.200 -0.562 0.000 1.014 289 S CB -0.938 62.019 63.200 -0.406 0.000 0.836 289 S HN 0.635 nan 8.310 nan 0.000 0.466 290 D N -0.350 119.886 120.400 -0.273 0.000 2.378 290 D HA -0.016 4.624 4.640 -0.000 0.000 0.227 290 D C 1.429 177.560 176.300 -0.282 0.000 1.012 290 D CA 0.305 54.159 54.000 -0.243 0.000 0.905 290 D CB -0.210 40.448 40.800 -0.235 0.000 0.895 290 D HN 0.289 nan 8.370 nan 0.000 0.532 291 R N -0.320 119.987 120.500 -0.321 0.000 2.509 291 R HA 0.427 4.766 4.340 -0.000 0.000 0.297 291 R C 0.068 176.293 176.300 -0.124 0.000 0.951 291 R CA -0.063 55.853 56.100 -0.307 0.000 1.103 291 R CB 0.754 30.582 30.300 -0.786 0.000 1.283 291 R HN 0.183 nan 8.270 nan 0.000 0.534 292 A N 1.781 124.512 122.820 -0.148 0.000 2.301 292 A HA 0.513 4.832 4.320 -0.000 0.000 0.312 292 A C -0.536 177.031 177.584 -0.029 0.000 1.182 292 A CA -0.429 51.559 52.037 -0.082 0.000 0.826 292 A CB 0.871 19.771 19.000 -0.167 0.000 1.134 292 A HN 0.106 nan 8.150 nan 0.000 0.501 293 L N 5.011 126.250 121.223 0.027 0.000 2.298 293 L HA 0.629 4.968 4.340 -0.000 0.000 0.284 293 L C -0.404 176.469 176.870 0.006 0.000 1.013 293 L CA -0.340 54.525 54.840 0.041 0.000 0.824 293 L CB 0.902 42.975 42.059 0.024 0.000 1.221 293 L HN 0.682 nan 8.230 nan 0.000 0.418 294 V N 3.240 123.075 119.914 -0.133 0.000 2.994 294 V HA 0.837 4.957 4.120 -0.000 0.000 0.318 294 V C -0.705 175.279 176.094 -0.184 0.000 1.085 294 V CA -0.638 61.397 62.300 -0.441 0.000 0.998 294 V CB 1.886 33.112 31.823 -0.995 0.000 1.063 294 V HN 0.742 nan 8.190 nan 0.000 0.447 295 F N -0.915 118.811 119.950 -0.373 0.000 2.769 295 F HA 0.711 5.238 4.527 -0.000 0.000 0.313 295 F C -0.028 175.784 175.800 0.019 0.000 1.146 295 F CA -0.870 57.032 58.000 -0.163 0.000 0.934 295 F CB 0.766 39.678 39.000 -0.147 0.000 1.283 295 F HN 0.257 nan 8.300 nan 0.000 0.443 296 V N 0.036 120.075 119.914 0.209 0.000 2.379 296 V HA 0.030 4.150 4.120 -0.000 0.000 0.243 296 V C 0.107 176.378 176.094 0.294 0.000 1.035 296 V CA 1.992 64.410 62.300 0.197 0.000 1.035 296 V CB -0.497 31.398 31.823 0.120 0.000 0.673 296 V HN 0.901 nan 8.190 nan 0.000 0.457 297 D N -0.501 120.160 120.400 0.435 0.000 2.570 297 D HA 0.304 4.944 4.640 -0.000 0.000 0.244 297 D C -0.986 175.539 176.300 0.374 0.000 1.178 297 D CA -0.653 53.595 54.000 0.413 0.000 0.881 297 D CB 1.691 42.682 40.800 0.320 0.000 1.453 297 D HN 0.274 nan 8.370 nan 0.000 0.447 298 N N -1.668 117.155 118.700 0.205 0.000 2.701 298 N HA 0.144 4.884 4.740 -0.000 0.000 0.290 298 N C 0.826 176.249 175.510 -0.143 0.000 1.338 298 N CA -0.431 52.588 53.050 -0.052 0.000 0.799 298 N CB 0.423 38.725 38.487 -0.307 0.000 1.491 298 N HN 0.643 nan 8.380 nan 0.000 0.540 299 H N -2.015 116.886 119.070 -0.282 0.000 2.422 299 H HA -0.009 4.547 4.556 -0.000 0.000 0.298 299 H C 0.898 175.845 175.328 -0.635 0.000 1.098 299 H CA 1.952 57.562 56.048 -0.731 0.000 1.315 299 H CB -0.050 28.908 29.762 -1.341 0.000 1.382 299 H HN 0.733 nan 8.280 nan 0.000 0.523 300 D N 0.551 120.360 120.400 -0.985 0.000 2.144 300 D HA -0.150 4.490 4.640 -0.000 0.000 0.207 300 D C 1.952 178.148 176.300 -0.174 0.000 0.970 300 D CA 1.098 54.770 54.000 -0.545 0.000 0.853 300 D CB -0.138 40.409 40.800 -0.421 0.000 1.007 300 D HN 0.518 nan 8.370 nan 0.000 0.469 301 N N 0.663 119.325 118.700 -0.064 0.000 2.515 301 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 301 N C 1.348 176.927 175.510 0.116 0.000 1.109 301 N CA 0.754 53.847 53.050 0.072 0.000 0.903 301 N CB -0.769 37.819 38.487 0.168 0.000 0.969 301 N HN 0.513 nan 8.380 nan 0.000 0.450 302 Q N -0.137 119.712 119.800 0.081 0.000 2.488 302 Q HA 0.062 4.402 4.340 -0.000 0.000 0.211 302 Q C 1.307 177.470 176.000 0.271 0.000 0.967 302 Q CA 0.537 56.437 55.803 0.162 0.000 0.926 302 Q CB -0.120 28.707 28.738 0.150 0.000 0.992 302 Q HN 0.252 nan 8.270 nan 0.000 0.506 303 R N -0.230 120.397 120.500 0.212 0.000 2.310 303 R HA 0.133 4.473 4.340 -0.000 0.000 0.202 303 R C 0.884 177.368 176.300 0.306 0.000 0.933 303 R CA 0.578 56.864 56.100 0.309 0.000 1.054 303 R CB 0.367 30.782 30.300 0.191 0.000 0.985 303 R HN 0.570 nan 8.270 nan 0.000 0.489 304 G N 0.164 109.118 108.800 0.258 0.000 2.217 304 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 304 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 304 G C 0.317 175.382 174.900 0.276 0.000 0.990 304 G CA 0.365 45.623 45.100 0.262 0.000 0.627 304 G HN 0.582 nan 8.290 nan 0.000 0.522 305 H N 0.332 119.488 119.070 0.142 0.000 2.562 305 H HA 0.518 5.074 4.556 -0.000 0.000 0.249 305 H C 0.878 176.248 175.328 0.069 0.000 1.195 305 H CA 0.631 56.741 56.048 0.104 0.000 0.938 305 H CB -0.137 29.688 29.762 0.105 0.000 1.891 305 H HN 0.507 nan 8.280 nan 0.000 0.595 306 G N -0.020 108.754 108.800 -0.043 0.000 2.971 306 G HA2 0.498 4.457 3.960 -0.000 0.000 0.235 306 G HA3 0.498 4.457 3.960 -0.000 0.000 0.235 306 G C -0.664 174.176 174.900 -0.099 0.000 1.351 306 G CA -0.261 44.769 45.100 -0.117 0.000 1.039 306 G HN 0.338 nan 8.290 nan 0.000 0.563 307 A N -1.201 121.553 122.820 -0.111 0.000 2.484 307 A HA 0.515 4.835 4.320 -0.000 0.000 0.268 307 A C 1.352 178.985 177.584 0.081 0.000 1.114 307 A CA 1.261 53.250 52.037 -0.081 0.000 0.780 307 A CB -0.750 18.096 19.000 -0.258 0.000 1.061 307 A HN 2.453 nan 8.150 nan 0.000 0.505 308 G N 1.651 110.493 108.800 0.071 0.000 2.218 308 G HA2 0.172 4.132 3.960 -0.000 0.000 0.216 308 G HA3 0.172 4.132 3.960 -0.000 0.000 0.216 308 G C 1.701 176.680 174.900 0.130 0.000 0.994 308 G CA 0.675 45.845 45.100 0.116 0.000 0.637 308 G HN 2.736 nan 8.290 nan 0.000 0.505 309 G N 0.319 109.184 108.800 0.109 0.000 2.634 309 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.309 309 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.309 309 G C 1.664 176.678 174.900 0.190 0.000 1.265 309 G CA 2.767 47.954 45.100 0.145 0.000 0.998 309 G HN 2.078 nan 8.290 nan 0.000 0.551 310 S N 0.101 115.943 115.700 0.236 0.000 2.507 310 S HA 0.024 4.494 4.470 -0.000 0.000 0.235 310 S C 2.425 177.219 174.600 0.323 0.000 0.988 310 S CA 1.950 60.328 58.200 0.297 0.000 0.944 310 S CB -0.356 63.046 63.200 0.336 0.000 0.762 310 S HN 2.016 nan 8.310 nan 0.000 0.526 311 S N 1.470 117.355 115.700 0.307 0.000 2.453 311 S HA 0.133 4.603 4.470 -0.000 0.000 0.231 311 S C 0.823 175.398 174.600 -0.041 0.000 1.005 311 S CA -0.187 58.053 58.200 0.067 0.000 0.949 311 S CB -0.740 62.561 63.200 0.169 0.000 0.774 311 S HN 0.399 nan 8.310 nan 0.000 0.510 312 I N 2.846 123.457 120.570 0.069 0.000 2.683 312 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 312 I C 0.366 176.521 176.117 0.064 0.000 1.175 312 I CA -0.315 61.037 61.300 0.086 0.000 1.429 312 I CB -0.296 37.793 38.000 0.149 0.000 1.371 312 I HN 0.324 nan 8.210 nan 0.000 0.569 313 L N 6.677 127.956 121.223 0.093 0.000 2.334 313 L HA 0.480 4.820 4.340 -0.000 0.000 0.277 313 L C 0.599 177.596 176.870 0.212 0.000 1.075 313 L CA -0.228 54.697 54.840 0.141 0.000 0.804 313 L CB 1.634 43.801 42.059 0.180 0.000 1.174 313 L HN 0.795 nan 8.230 nan 0.000 0.438 314 T N -1.871 112.658 114.554 -0.043 0.000 2.778 314 T HA 0.315 4.664 4.350 -0.000 0.000 0.293 314 T C 0.726 174.933 174.700 -0.820 0.000 1.144 314 T CA -0.631 61.166 62.100 -0.506 0.000 1.010 314 T CB 0.743 69.466 68.868 -0.242 0.000 1.325 314 T HN 0.420 nan 8.240 nan 0.000 0.515 315 F N -1.089 118.345 119.950 -0.859 0.000 2.307 315 F HA 0.165 4.692 4.527 -0.000 0.000 0.301 315 F C 1.619 177.339 175.800 -0.134 0.000 1.076 315 F CA 0.084 57.814 58.000 -0.451 0.000 1.383 315 F CB -0.993 37.752 39.000 -0.425 0.000 1.055 315 F HN 0.560 nan 8.300 nan 0.000 0.526 316 W N 1.327 122.145 121.300 -0.805 0.000 2.421 316 W HA -0.065 4.595 4.660 -0.000 0.000 0.270 316 W C 0.548 176.975 176.519 -0.154 0.000 1.233 316 W CA 0.739 57.801 57.345 -0.472 0.000 1.226 316 W CB -0.080 29.049 29.460 -0.551 0.000 1.121 316 W HN -0.012 nan 8.180 nan 0.000 0.579 317 D N -0.489 119.969 120.400 0.097 0.000 2.795 317 D HA 0.239 4.879 4.640 -0.000 0.000 0.335 317 D C 1.250 177.667 176.300 0.195 0.000 1.262 317 D CA 0.092 54.164 54.000 0.121 0.000 0.885 317 D CB 0.699 41.544 40.800 0.075 0.000 1.047 317 D HN -0.023 nan 8.370 nan 0.000 0.500 318 A N 1.161 124.125 122.820 0.241 0.000 1.915 318 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 318 A C 2.160 179.935 177.584 0.318 0.000 1.198 318 A CA 1.581 53.836 52.037 0.363 0.000 0.647 318 A CB -0.272 18.812 19.000 0.139 0.000 0.825 318 A HN 0.336 nan 8.150 nan 0.000 0.456 319 R N -1.325 119.282 120.500 0.178 0.000 2.070 319 R HA -0.108 4.231 4.340 -0.000 0.000 0.233 319 R C 1.937 178.342 176.300 0.174 0.000 1.137 319 R CA 1.643 57.837 56.100 0.157 0.000 0.945 319 R CB -0.368 29.987 30.300 0.092 0.000 0.845 319 R HN 0.393 nan 8.270 nan 0.000 0.430 320 L N -0.193 121.108 121.223 0.131 0.000 2.141 320 L HA -0.125 4.214 4.340 -0.000 0.000 0.209 320 L C 2.010 178.949 176.870 0.114 0.000 1.094 320 L CA 1.472 56.350 54.840 0.064 0.000 0.763 320 L CB -0.979 41.079 42.059 -0.000 0.000 0.908 320 L HN 0.248 nan 8.230 nan 0.000 0.437 321 Y N 0.632 120.985 120.300 0.088 0.000 2.145 321 Y HA -0.271 4.278 4.550 -0.000 0.000 0.286 321 Y C 2.463 178.461 175.900 0.163 0.000 1.145 321 Y CA 1.780 59.957 58.100 0.128 0.000 1.148 321 Y CB -0.095 38.500 38.460 0.225 0.000 0.981 321 Y HN 0.106 nan 8.280 nan 0.000 0.507 322 K N -0.122 120.459 120.400 0.302 0.000 2.147 322 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 322 K C 2.083 178.686 176.600 0.005 0.000 1.049 322 K CA 1.763 58.211 56.287 0.270 0.000 0.936 322 K CB -0.274 32.524 32.500 0.497 0.000 0.722 322 K HN 0.375 nan 8.250 nan 0.000 0.446 323 I N 0.717 121.210 120.570 -0.128 0.000 2.252 323 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 323 I C 2.444 178.362 176.117 -0.332 0.000 1.102 323 I CA 1.067 62.103 61.300 -0.439 0.000 1.385 323 I CB -0.254 37.605 38.000 -0.235 0.000 1.064 323 I HN 0.151 nan 8.210 nan 0.000 0.414 324 A N 0.186 122.858 122.820 -0.246 0.000 1.873 324 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 324 A C 2.386 179.885 177.584 -0.142 0.000 1.186 324 A CA 1.568 53.464 52.037 -0.235 0.000 0.616 324 A CB -0.928 17.956 19.000 -0.194 0.000 0.823 324 A HN 0.228 nan 8.150 nan 0.000 0.442 325 V N 0.017 119.803 119.914 -0.213 0.000 2.407 325 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 325 V C 2.779 178.859 176.094 -0.023 0.000 1.055 325 V CA 1.900 64.109 62.300 -0.152 0.000 1.049 325 V CB -1.400 30.254 31.823 -0.282 0.000 0.662 325 V HN 0.616 nan 8.190 nan 0.000 0.455 326 G N -1.027 107.754 108.800 -0.031 0.000 2.418 326 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 326 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 326 G C 1.564 176.533 174.900 0.115 0.000 1.158 326 G CA 0.893 46.012 45.100 0.032 0.000 0.771 326 G HN 0.480 nan 8.290 nan 0.000 0.545 327 F N 0.878 120.832 119.950 0.006 0.000 2.102 327 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 327 F C 2.655 178.540 175.800 0.142 0.000 1.105 327 F CA 2.021 60.032 58.000 0.017 0.000 1.239 327 F CB -0.081 38.620 39.000 -0.497 0.000 0.991 327 F HN 0.150 nan 8.300 nan 0.000 0.474 328 M N -0.090 119.665 119.600 0.258 0.000 2.080 328 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 328 M C 1.933 178.349 176.300 0.194 0.000 1.068 328 M CA 1.916 57.422 55.300 0.343 0.000 1.109 328 M CB -0.433 32.365 32.600 0.330 0.000 1.342 328 M HN 0.291 nan 8.290 nan 0.000 0.405 329 L N -0.010 121.265 121.223 0.086 0.000 2.275 329 L HA -0.083 4.256 4.340 -0.000 0.000 0.215 329 L C 2.607 179.520 176.870 0.071 0.000 1.119 329 L CA 0.809 55.673 54.840 0.041 0.000 0.790 329 L CB -0.727 41.333 42.059 0.001 0.000 0.919 329 L HN 0.421 nan 8.230 nan 0.000 0.443 330 A N -1.987 120.845 122.820 0.020 0.000 1.975 330 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 330 A C 1.209 179.038 177.584 0.409 0.000 1.170 330 A CA 0.249 52.323 52.037 0.061 0.000 0.656 330 A CB -0.363 18.424 19.000 -0.355 0.000 0.821 330 A HN 0.297 nan 8.150 nan 0.000 0.449 331 H N 1.048 120.275 119.070 0.262 0.000 2.683 331 H HA 0.162 4.718 4.556 -0.000 0.000 0.339 331 H C -1.679 173.796 175.328 0.246 0.000 1.081 331 H CA -1.317 54.869 56.048 0.230 0.000 1.432 331 H CB 1.462 31.231 29.762 0.012 0.000 1.462 331 H HN 0.110 nan 8.280 nan 0.000 0.557 332 P HA -0.153 nan 4.420 nan 0.000 0.226 332 P C 0.275 177.697 177.300 0.202 0.000 1.153 332 P CA 0.572 63.725 63.100 0.088 0.000 0.777 332 P CB -0.161 31.541 31.700 0.005 0.000 0.794 333 Y N 2.272 122.792 120.300 0.367 0.000 2.620 333 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 333 Y C 1.270 177.239 175.900 0.115 0.000 1.186 333 Y CA 1.415 59.665 58.100 0.250 0.000 1.467 333 Y CB -0.290 38.339 38.460 0.281 0.000 1.262 333 Y HN 0.316 nan 8.280 nan 0.000 0.550 334 G N 4.571 112.989 108.800 -0.637 0.000 2.877 334 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.279 334 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.279 334 G C -1.346 173.466 174.900 -0.147 0.000 1.431 334 G CA -0.279 44.537 45.100 -0.473 0.000 0.883 334 G HN 0.914 nan 8.290 nan 0.000 0.547 335 F N 1.950 121.762 119.950 -0.229 0.000 2.415 335 F HA 0.639 5.166 4.527 -0.000 0.000 0.348 335 F C 1.185 176.875 175.800 -0.183 0.000 1.119 335 F CA -0.018 57.872 58.000 -0.184 0.000 1.069 335 F CB 1.399 40.297 39.000 -0.170 0.000 1.124 335 F HN 0.819 nan 8.300 nan 0.000 0.472 336 T N 4.298 118.387 114.554 -0.776 0.000 2.817 336 T HA 0.421 4.771 4.350 -0.000 0.000 0.293 336 T C -0.322 174.085 174.700 -0.489 0.000 0.964 336 T CA -0.871 60.920 62.100 -0.514 0.000 1.085 336 T CB 1.317 69.970 68.868 -0.359 0.000 0.921 336 T HN 0.788 nan 8.240 nan 0.000 0.502 337 R N 2.308 122.676 120.500 -0.220 0.000 2.480 337 R HA 0.607 4.947 4.340 -0.000 0.000 0.306 337 R C -1.501 174.798 176.300 -0.001 0.000 0.958 337 R CA -0.714 55.312 56.100 -0.123 0.000 0.861 337 R CB 1.457 31.681 30.300 -0.127 0.000 1.171 337 R HN 0.595 nan 8.270 nan 0.000 0.445 338 V N 5.360 125.298 119.914 0.041 0.000 2.532 338 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 338 V C 0.190 176.365 176.094 0.135 0.000 1.041 338 V CA -0.751 61.614 62.300 0.110 0.000 0.926 338 V CB 1.585 33.512 31.823 0.173 0.000 0.992 338 V HN 0.803 nan 8.190 nan 0.000 0.457 339 M N 3.910 123.611 119.600 0.168 0.000 2.274 339 M HA 0.501 4.981 4.480 -0.000 0.000 0.344 339 M C -0.159 176.201 176.300 0.099 0.000 1.161 339 M CA 0.666 56.060 55.300 0.157 0.000 1.126 339 M CB 1.446 34.170 32.600 0.207 0.000 1.522 339 M HN 0.631 nan 8.290 nan 0.000 0.461 340 S N 2.500 118.222 115.700 0.037 0.000 2.672 340 S HA 0.798 5.268 4.470 -0.000 0.000 0.291 340 S C -1.257 173.427 174.600 0.140 0.000 1.145 340 S CA -0.610 57.617 58.200 0.046 0.000 1.013 340 S CB 0.729 63.855 63.200 -0.123 0.000 1.017 340 S HN 0.832 nan 8.310 nan 0.000 0.487 341 S N 2.783 118.546 115.700 0.104 0.000 2.759 341 S HA 0.804 5.273 4.470 -0.000 0.000 0.310 341 S C -1.392 173.301 174.600 0.156 0.000 1.123 341 S CA -0.733 57.529 58.200 0.104 0.000 0.959 341 S CB 0.855 63.974 63.200 -0.136 0.000 1.172 341 S HN 0.770 nan 8.310 nan 0.000 0.539 342 Y N -0.679 119.699 120.300 0.131 0.000 2.536 342 Y HA 0.776 5.325 4.550 -0.000 0.000 0.347 342 Y C -0.322 175.591 175.900 0.023 0.000 1.000 342 Y CA -1.349 56.716 58.100 -0.059 0.000 1.051 342 Y CB 0.798 39.075 38.460 -0.304 0.000 1.259 342 Y HN 0.604 nan 8.280 nan 0.000 0.468 343 R N 1.782 122.362 120.500 0.133 0.000 2.500 343 R HA 0.585 4.925 4.340 -0.000 0.000 0.275 343 R C -1.691 174.952 176.300 0.573 0.000 1.051 343 R CA -0.428 55.801 56.100 0.215 0.000 1.088 343 R CB 0.931 31.224 30.300 -0.012 0.000 1.063 343 R HN 0.987 nan 8.270 nan 0.000 0.511 344 W N 0.881 122.422 121.300 0.401 0.000 3.074 344 W HA 0.614 5.274 4.660 -0.000 0.000 0.332 344 W C -1.884 174.796 176.519 0.268 0.000 1.253 344 W CA -1.160 56.342 57.345 0.262 0.000 1.180 344 W CB 0.714 30.301 29.460 0.212 0.000 1.445 344 W HN 0.632 nan 8.180 nan 0.000 0.573 345 A N 3.385 126.326 122.820 0.201 0.000 2.376 345 A HA 0.513 4.833 4.320 -0.000 0.000 0.298 345 A C 0.162 177.708 177.584 -0.063 0.000 1.271 345 A CA -0.583 51.466 52.037 0.019 0.000 0.926 345 A CB -0.103 18.927 19.000 0.051 0.000 1.141 345 A HN 0.639 nan 8.150 nan 0.000 0.539 346 R N 1.903 122.185 120.500 -0.362 0.000 2.582 346 R HA 0.228 4.567 4.340 -0.000 0.000 0.271 346 R C -0.372 175.743 176.300 -0.308 0.000 1.078 346 R CA -0.301 55.535 56.100 -0.440 0.000 1.127 346 R CB 0.499 30.285 30.300 -0.856 0.000 1.038 346 R HN 0.708 nan 8.270 nan 0.000 0.500 347 N N 2.513 121.006 118.700 -0.345 0.000 2.609 347 N HA 0.149 4.889 4.740 -0.000 0.000 0.268 347 N C -1.679 173.694 175.510 -0.228 0.000 1.106 347 N CA -0.379 52.568 53.050 -0.171 0.000 0.823 347 N CB 0.436 38.908 38.487 -0.024 0.000 1.263 347 N HN 0.288 nan 8.380 nan 0.000 0.533 348 F N 1.536 121.483 119.950 -0.005 0.000 2.427 348 F HA 0.384 4.911 4.527 -0.000 0.000 0.352 348 F C 0.592 176.398 175.800 0.011 0.000 1.100 348 F CA -0.446 57.553 58.000 -0.001 0.000 1.191 348 F CB 1.221 40.200 39.000 -0.035 0.000 1.128 348 F HN 0.029 nan 8.300 nan 0.000 0.533 349 V N 3.542 123.578 119.914 0.204 0.000 2.409 349 V HA 0.231 4.351 4.120 -0.000 0.000 0.290 349 V C -0.285 175.879 176.094 0.118 0.000 1.017 349 V CA -1.494 60.879 62.300 0.123 0.000 0.841 349 V CB 1.044 32.916 31.823 0.082 0.000 1.003 349 V HN 0.871 nan 8.190 nan 0.000 0.426 350 N N 4.135 122.887 118.700 0.088 0.000 2.714 350 N HA -0.243 4.497 4.740 -0.000 0.000 0.252 350 N C 1.185 176.735 175.510 0.067 0.000 1.014 350 N CA 0.829 53.912 53.050 0.055 0.000 0.735 350 N CB -0.702 37.806 38.487 0.035 0.000 0.924 350 N HN 1.372 nan 8.380 nan 0.000 0.540 351 G N -1.602 107.258 108.800 0.099 0.000 2.199 351 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.254 351 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.254 351 G C -0.254 174.820 174.900 0.291 0.000 0.982 351 G CA 0.429 45.587 45.100 0.096 0.000 0.632 351 G HN 0.412 nan 8.290 nan 0.000 0.529 352 E N 0.937 121.312 120.200 0.291 0.000 2.166 352 E HA 0.419 4.768 4.350 -0.000 0.000 0.275 352 E C -1.026 175.686 176.600 0.186 0.000 0.941 352 E CA -0.716 55.827 56.400 0.238 0.000 0.784 352 E CB 1.651 31.398 29.700 0.078 0.000 1.115 352 E HN 0.228 nan 8.360 nan 0.000 0.399 353 D N 2.460 122.889 120.400 0.049 0.000 2.352 353 D HA 0.020 4.660 4.640 -0.000 0.000 0.245 353 D C 1.037 177.330 176.300 -0.012 0.000 1.224 353 D CA -0.338 53.495 54.000 -0.278 0.000 0.879 353 D CB 0.760 41.343 40.800 -0.361 0.000 1.057 353 D HN 0.204 nan 8.370 nan 0.000 0.491 354 V N 1.781 121.703 119.914 0.014 0.000 3.380 354 V HA 0.091 4.211 4.120 -0.000 0.000 0.268 354 V C 0.864 177.115 176.094 0.261 0.000 1.168 354 V CA 0.570 62.957 62.300 0.145 0.000 1.156 354 V CB -0.454 31.450 31.823 0.134 0.000 0.785 354 V HN 0.277 nan 8.190 nan 0.000 0.487 355 N N 1.908 120.696 118.700 0.147 0.000 2.268 355 N HA 0.045 4.784 4.740 -0.000 0.000 0.204 355 N C 1.105 176.569 175.510 -0.076 0.000 1.124 355 N CA 0.795 53.872 53.050 0.045 0.000 0.838 355 N CB -0.075 38.453 38.487 0.069 0.000 0.994 355 N HN 0.807 nan 8.380 nan 0.000 0.489 356 D N -0.348 120.129 120.400 0.128 0.000 2.378 356 D HA -0.164 4.475 4.640 -0.000 0.000 0.222 356 D C 1.588 178.040 176.300 0.254 0.000 0.980 356 D CA 0.318 54.371 54.000 0.089 0.000 0.907 356 D CB -0.570 40.394 40.800 0.273 0.000 0.899 356 D HN 0.520 nan 8.370 nan 0.000 0.527 357 W N 1.050 122.534 121.300 0.306 0.000 2.658 357 W HA 0.216 4.876 4.660 -0.000 0.000 0.263 357 W C 0.430 177.025 176.519 0.126 0.000 1.274 357 W CA -0.725 56.814 57.345 0.323 0.000 1.343 357 W CB -0.766 28.881 29.460 0.312 0.000 1.106 357 W HN -0.224 nan 8.180 nan 0.000 0.615 358 I N 2.814 122.882 120.570 -0.837 0.000 2.906 358 I HA -0.039 4.130 4.170 -0.000 0.000 0.301 358 I C 1.511 177.565 176.117 -0.105 0.000 1.221 358 I CA 0.951 61.729 61.300 -0.871 0.000 1.435 358 I CB -0.025 37.496 38.000 -0.798 0.000 1.345 358 I HN -0.084 nan 8.210 nan 0.000 0.558 359 G N 7.682 116.423 108.800 -0.099 0.000 2.563 359 G HA2 0.400 4.360 3.960 -0.000 0.000 0.283 359 G HA3 0.400 4.360 3.960 -0.000 0.000 0.283 359 G C -2.455 172.080 174.900 -0.607 0.000 1.309 359 G CA -0.941 44.100 45.100 -0.097 0.000 1.022 359 G HN 0.430 nan 8.290 nan 0.000 0.501 360 P HA 0.155 nan 4.420 nan 0.000 0.270 360 P C -2.644 174.100 177.300 -0.928 0.000 1.223 360 P CA -0.909 61.283 63.100 -1.514 0.000 0.785 360 P CB -0.136 31.070 31.700 -0.824 0.000 0.923 361 P HA 0.015 nan 4.420 nan 0.000 0.261 361 P C -0.334 176.726 177.300 -0.401 0.000 1.173 361 P CA 0.844 63.548 63.100 -0.659 0.000 0.760 361 P CB -0.187 30.975 31.700 -0.897 0.000 0.783 362 N N 0.615 119.163 118.700 -0.253 0.000 2.823 362 N HA 0.344 5.084 4.740 -0.000 0.000 0.251 362 N C -1.618 173.829 175.510 -0.105 0.000 1.392 362 N CA -1.064 51.890 53.050 -0.159 0.000 0.864 362 N CB 1.093 39.489 38.487 -0.153 0.000 1.481 362 N HN 0.067 nan 8.380 nan 0.000 0.508 363 N N 0.770 119.426 118.700 -0.074 0.000 2.564 363 N HA 0.259 4.999 4.740 -0.000 0.000 0.248 363 N C -0.867 174.618 175.510 -0.043 0.000 0.986 363 N CA -0.760 52.260 53.050 -0.051 0.000 0.921 363 N CB 0.692 39.155 38.487 -0.040 0.000 1.136 363 N HN 0.797 nan 8.380 nan 0.000 0.509 364 N N 2.257 120.936 118.700 -0.036 0.000 2.714 364 N HA -0.277 4.462 4.740 -0.000 0.000 0.252 364 N C 0.565 176.055 175.510 -0.033 0.000 1.014 364 N CA 1.256 54.290 53.050 -0.027 0.000 0.735 364 N CB -1.594 36.881 38.487 -0.020 0.000 0.924 364 N HN 0.881 nan 8.380 nan 0.000 0.540 365 G N -2.820 105.953 108.800 -0.046 0.000 2.213 365 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 365 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 365 G C -0.104 174.757 174.900 -0.065 0.000 0.991 365 G CA 0.166 45.234 45.100 -0.054 0.000 0.629 365 G HN 0.807 nan 8.290 nan 0.000 0.517 366 V N 2.680 122.558 119.914 -0.060 0.000 2.406 366 V HA 0.513 4.633 4.120 -0.000 0.000 0.272 366 V C 0.901 176.952 176.094 -0.070 0.000 1.043 366 V CA -0.842 61.421 62.300 -0.060 0.000 0.915 366 V CB 1.146 32.942 31.823 -0.045 0.000 0.988 366 V HN 0.295 nan 8.190 nan 0.000 0.466 367 I N 5.519 126.043 120.570 -0.076 0.000 2.752 367 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 367 I C 0.921 177.030 176.117 -0.013 0.000 1.197 367 I CA 0.513 61.778 61.300 -0.059 0.000 1.432 367 I CB -0.115 37.860 38.000 -0.041 0.000 1.359 367 I HN 0.534 nan 8.210 nan 0.000 0.571 368 K N 5.935 126.347 120.400 0.021 0.000 2.258 368 K HA 0.169 4.488 4.320 -0.000 0.000 0.264 368 K C 0.249 176.932 176.600 0.139 0.000 1.007 368 K CA -0.549 55.775 56.287 0.061 0.000 0.941 368 K CB 0.490 33.006 32.500 0.027 0.000 0.966 368 K HN 0.671 nan 8.250 nan 0.000 0.480 369 E N 0.314 120.533 120.200 0.033 0.000 2.392 369 E HA 0.111 4.461 4.350 -0.000 0.000 0.259 369 E C -0.737 175.797 176.600 -0.111 0.000 1.108 369 E CA -0.757 55.593 56.400 -0.083 0.000 0.916 369 E CB 0.616 30.271 29.700 -0.075 0.000 0.989 369 E HN 0.041 nan 8.360 nan 0.000 0.432 370 V N 2.735 122.366 119.914 -0.471 0.000 2.385 370 V HA 0.161 4.281 4.120 -0.000 0.000 0.269 370 V C 0.281 176.218 176.094 -0.262 0.000 1.043 370 V CA -0.319 61.581 62.300 -0.667 0.000 0.906 370 V CB 0.635 31.646 31.823 -1.352 0.000 0.995 370 V HN 0.850 nan 8.190 nan 0.000 0.467 371 T N 3.508 118.011 114.554 -0.085 0.000 2.907 371 T HA 0.769 5.118 4.350 -0.000 0.000 0.284 371 T C -0.618 174.064 174.700 -0.031 0.000 1.004 371 T CA -0.632 61.444 62.100 -0.040 0.000 1.063 371 T CB 1.497 70.367 68.868 0.002 0.000 0.992 371 T HN 0.202 nan 8.240 nan 0.000 0.483 372 I N 2.526 123.083 120.570 -0.022 0.000 2.378 372 I HA 0.358 4.527 4.170 -0.000 0.000 0.291 372 I C 0.267 176.384 176.117 0.001 0.000 0.992 372 I CA -0.629 60.664 61.300 -0.012 0.000 1.154 372 I CB 1.338 39.333 38.000 -0.009 0.000 1.315 372 I HN 0.710 nan 8.210 nan 0.000 0.448 373 N N 3.058 121.762 118.700 0.007 0.000 2.434 373 N HA 0.484 5.224 4.740 -0.000 0.000 0.266 373 N C 1.069 176.586 175.510 0.011 0.000 1.223 373 N CA -0.255 52.801 53.050 0.010 0.000 0.972 373 N CB 0.957 39.453 38.487 0.014 0.000 1.207 373 N HN 0.726 nan 8.380 nan 0.000 0.525 374 A N 0.594 123.420 122.820 0.011 0.000 1.978 374 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 374 A C 1.326 178.919 177.584 0.014 0.000 1.170 374 A CA 1.788 53.833 52.037 0.012 0.000 0.636 374 A CB -0.528 18.477 19.000 0.009 0.000 0.810 374 A HN 0.870 nan 8.150 nan 0.000 0.448 375 D N -1.187 119.221 120.400 0.012 0.000 2.336 375 D HA -0.031 4.609 4.640 -0.000 0.000 0.229 375 D C 0.894 177.207 176.300 0.023 0.000 1.061 375 D CA 1.328 55.336 54.000 0.014 0.000 0.875 375 D CB -1.045 39.759 40.800 0.006 0.000 0.904 375 D HN 0.720 nan 8.370 nan 0.000 0.525 376 T N -4.322 110.245 114.554 0.022 0.000 6.386 376 T HA -0.266 4.084 4.350 -0.000 0.000 0.278 376 T C 0.521 175.215 174.700 -0.010 0.000 2.163 376 T CA 1.497 63.606 62.100 0.015 0.000 3.541 376 T CB -3.099 65.799 68.868 0.049 0.000 1.383 376 T HN 0.583 nan 8.240 nan 0.000 1.186 377 T N -1.360 113.204 114.554 0.016 0.000 2.814 377 T HA 0.695 5.044 4.350 -0.000 0.000 0.284 377 T C 0.806 175.522 174.700 0.026 0.000 0.998 377 T CA -0.288 61.837 62.100 0.042 0.000 0.935 377 T CB 1.387 70.298 68.868 0.071 0.000 1.167 377 T HN 0.622 nan 8.240 nan 0.000 0.545 378 c N -0.134 118.502 118.600 0.061 0.000 2.470 378 c HA 0.920 5.490 4.570 -0.000 0.000 0.341 378 c C 1.243 175.384 174.090 0.086 0.000 1.190 378 c CA -0.360 56.009 56.329 0.067 0.000 1.904 378 c CB 0.967 43.544 42.510 0.111 0.000 2.354 378 c HN 1.207 nan 8.230 nan 0.000 0.509 379 G N 0.138 108.989 108.800 0.084 0.000 2.938 379 G HA2 0.487 4.447 3.960 -0.000 0.000 0.258 379 G HA3 0.487 4.447 3.960 -0.000 0.000 0.258 379 G C -0.137 174.831 174.900 0.114 0.000 1.356 379 G CA -0.209 44.934 45.100 0.072 0.000 1.052 379 G HN 0.732 nan 8.290 nan 0.000 0.550 380 N N 0.161 118.886 118.700 0.041 0.000 2.714 380 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 380 N C 0.069 175.441 175.510 -0.230 0.000 1.117 380 N CA 1.277 54.312 53.050 -0.026 0.000 0.719 380 N CB -0.593 37.948 38.487 0.090 0.000 1.081 380 N HN 0.658 nan 8.380 nan 0.000 0.557 381 D N -3.963 116.346 120.400 -0.152 0.000 3.077 381 D HA -0.236 4.404 4.640 -0.000 0.000 0.212 381 D C -0.438 175.710 176.300 -0.254 0.000 1.125 381 D CA 1.119 54.996 54.000 -0.205 0.000 0.970 381 D CB -1.438 39.217 40.800 -0.242 0.000 1.110 381 D HN 0.552 nan 8.370 nan 0.000 0.419 382 W N 0.345 121.615 121.300 -0.050 0.000 2.322 382 W HA 0.367 5.027 4.660 -0.000 0.000 0.307 382 W C 1.704 178.201 176.519 -0.036 0.000 1.220 382 W CA -0.944 56.383 57.345 -0.030 0.000 1.210 382 W CB 0.774 30.159 29.460 -0.125 0.000 1.223 382 W HN -0.282 nan 8.180 nan 0.000 0.511 383 V N 2.364 122.336 119.914 0.097 0.000 2.453 383 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 383 V C 1.247 177.370 176.094 0.048 0.000 1.048 383 V CA 0.516 62.766 62.300 -0.083 0.000 1.049 383 V CB -0.881 30.581 31.823 -0.602 0.000 0.672 383 V HN 0.876 nan 8.190 nan 0.000 0.457 384 c N 1.248 119.932 118.600 0.141 0.000 4.056 384 c HA -0.164 4.406 4.570 -0.000 0.000 0.302 384 c C 1.687 175.627 174.090 -0.250 0.000 1.356 384 c CA 0.544 56.940 56.329 0.112 0.000 2.074 384 c CB -2.538 40.010 42.510 0.063 0.000 1.328 384 c HN 0.678 nan 8.230 nan 0.000 0.684 385 E N 0.419 120.352 120.200 -0.445 0.000 2.160 385 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 385 E C 1.958 178.307 176.600 -0.418 0.000 0.991 385 E CA 1.650 57.414 56.400 -1.059 0.000 0.810 385 E CB -0.164 29.093 29.700 -0.738 0.000 0.742 385 E HN 0.972 nan 8.360 nan 0.000 0.466 386 H N -0.152 118.826 119.070 -0.154 0.000 2.545 386 H HA 0.082 4.638 4.556 -0.000 0.000 0.282 386 H C 1.332 176.780 175.328 0.200 0.000 1.020 386 H CA 0.932 57.039 56.048 0.098 0.000 1.243 386 H CB -0.013 29.753 29.762 0.005 0.000 1.377 386 H HN 0.083 nan 8.280 nan 0.000 0.581 387 R N -0.727 119.493 120.500 -0.467 0.000 2.334 387 R HA 0.060 4.400 4.340 -0.000 0.000 0.212 387 R C -0.160 176.252 176.300 0.186 0.000 0.897 387 R CA -0.461 55.467 56.100 -0.287 0.000 1.056 387 R CB 0.281 30.235 30.300 -0.576 0.000 1.046 387 R HN 0.094 nan 8.270 nan 0.000 0.513 388 W N 1.942 123.263 121.300 0.035 0.000 2.264 388 W HA 0.069 4.729 4.660 -0.000 0.000 0.331 388 W C 1.596 178.186 176.519 0.119 0.000 1.364 388 W CA -0.789 56.606 57.345 0.083 0.000 1.253 388 W CB 0.022 29.561 29.460 0.131 0.000 1.215 388 W HN 0.102 nan 8.180 nan 0.000 0.561 389 R N 1.660 122.326 120.500 0.277 0.000 2.096 389 R HA -0.262 4.077 4.340 -0.000 0.000 0.240 389 R C 1.441 177.858 176.300 0.196 0.000 1.139 389 R CA 2.365 58.579 56.100 0.189 0.000 0.952 389 R CB 0.098 30.450 30.300 0.088 0.000 0.854 389 R HN 0.433 nan 8.270 nan 0.000 0.436 390 E N -0.119 120.204 120.200 0.205 0.000 2.204 390 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 390 E C 1.620 178.388 176.600 0.280 0.000 0.990 390 E CA 1.166 57.681 56.400 0.191 0.000 0.821 390 E CB -0.008 29.819 29.700 0.212 0.000 0.750 390 E HN 0.385 nan 8.360 nan 0.000 0.477 391 I N -0.280 120.495 120.570 0.341 0.000 2.556 391 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 391 I C 2.287 178.568 176.117 0.274 0.000 1.105 391 I CA 0.551 62.027 61.300 0.293 0.000 1.436 391 I CB -0.384 37.793 38.000 0.296 0.000 1.139 391 I HN -0.048 nan 8.210 nan 0.000 0.438 392 R N 1.175 121.883 120.500 0.347 0.000 2.096 392 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 392 R C 1.744 178.199 176.300 0.258 0.000 1.139 392 R CA 2.056 58.386 56.100 0.383 0.000 0.952 392 R CB -0.373 30.192 30.300 0.441 0.000 0.854 392 R HN 0.335 nan 8.270 nan 0.000 0.436 393 N N -0.127 118.713 118.700 0.233 0.000 2.396 393 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 393 N C 1.507 177.194 175.510 0.294 0.000 1.028 393 N CA 0.930 54.127 53.050 0.244 0.000 0.893 393 N CB -0.056 38.541 38.487 0.184 0.000 0.967 393 N HN 0.251 nan 8.380 nan 0.000 0.440 394 M N -0.238 119.491 119.600 0.215 0.000 2.388 394 M HA 0.075 4.555 4.480 -0.000 0.000 0.265 394 M C 1.825 178.202 176.300 0.129 0.000 1.088 394 M CA 0.354 55.753 55.300 0.165 0.000 1.134 394 M CB -0.513 32.141 32.600 0.091 0.000 1.384 394 M HN -0.122 nan 8.290 nan 0.000 0.447 395 V N -0.836 119.110 119.914 0.053 0.000 2.358 395 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 395 V C 2.131 178.185 176.094 -0.067 0.000 1.047 395 V CA 1.538 63.754 62.300 -0.140 0.000 1.035 395 V CB -0.545 30.982 31.823 -0.494 0.000 0.658 395 V HN 0.595 nan 8.190 nan 0.000 0.452 396 W N -0.258 120.972 121.300 -0.117 0.000 2.381 396 W HA -0.229 4.431 4.660 -0.000 0.000 0.301 396 W C 2.480 178.903 176.519 -0.160 0.000 1.205 396 W CA 1.719 58.991 57.345 -0.121 0.000 1.285 396 W CB -0.469 28.962 29.460 -0.048 0.000 1.133 396 W HN 0.371 nan 8.180 nan 0.000 0.521 397 F N 1.561 121.474 119.950 -0.061 0.000 2.065 397 F HA -0.303 4.223 4.527 -0.000 0.000 0.298 397 F C 2.823 178.493 175.800 -0.217 0.000 1.112 397 F CA 2.896 60.779 58.000 -0.195 0.000 1.212 397 F CB -0.694 38.327 39.000 0.035 0.000 0.975 397 F HN -0.249 nan 8.300 nan 0.000 0.476 398 R N 0.318 120.938 120.500 0.200 0.000 2.105 398 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 398 R C 1.966 178.176 176.300 -0.149 0.000 1.135 398 R CA 1.809 57.951 56.100 0.070 0.000 0.967 398 R CB -0.352 29.953 30.300 0.007 0.000 0.861 398 R HN 0.330 nan 8.270 nan 0.000 0.442 399 N N -0.030 118.492 118.700 -0.296 0.000 2.084 399 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 399 N C 1.774 177.025 175.510 -0.431 0.000 1.030 399 N CA 1.323 54.128 53.050 -0.409 0.000 0.849 399 N CB -0.441 37.650 38.487 -0.660 0.000 1.012 399 N HN 0.025 nan 8.380 nan 0.000 0.423 400 V N 1.133 120.714 119.914 -0.555 0.000 2.392 400 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 400 V C 2.128 178.019 176.094 -0.338 0.000 1.059 400 V CA 1.602 63.615 62.300 -0.477 0.000 1.051 400 V CB -0.559 30.898 31.823 -0.610 0.000 0.658 400 V HN 0.326 nan 8.190 nan 0.000 0.455 401 V N -2.107 117.597 119.914 -0.350 0.000 3.649 401 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 401 V C 0.701 176.724 176.094 -0.118 0.000 1.281 401 V CA -0.123 62.037 62.300 -0.233 0.000 1.143 401 V CB -0.465 31.196 31.823 -0.271 0.000 0.892 401 V HN 0.459 nan 8.190 nan 0.000 0.441 402 D N 1.792 122.114 120.400 -0.131 0.000 2.662 402 D HA 0.323 4.963 4.640 -0.000 0.000 0.233 402 D C 1.490 177.756 176.300 -0.055 0.000 1.129 402 D CA 2.099 56.049 54.000 -0.084 0.000 0.851 402 D CB 0.255 40.989 40.800 -0.110 0.000 1.152 402 D HN 0.674 nan 8.370 nan 0.000 0.507 403 G N 3.175 111.961 108.800 -0.024 0.000 2.241 403 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 403 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 403 G C 0.220 175.124 174.900 0.005 0.000 0.998 403 G CA 0.038 45.131 45.100 -0.012 0.000 0.621 403 G HN 0.581 nan 8.290 nan 0.000 0.519 404 Q N 1.567 121.372 119.800 0.008 0.000 2.293 404 Q HA 0.427 4.767 4.340 -0.000 0.000 0.251 404 Q C -2.141 173.902 176.000 0.072 0.000 0.930 404 Q CA -1.435 54.387 55.803 0.031 0.000 0.893 404 Q CB 1.760 30.508 28.738 0.016 0.000 1.215 404 Q HN 0.414 nan 8.270 nan 0.000 0.425 405 P HA 0.114 nan 4.420 nan 0.000 0.277 405 P C -0.531 176.890 177.300 0.201 0.000 1.240 405 P CA -0.499 62.681 63.100 0.132 0.000 0.798 405 P CB 0.517 32.286 31.700 0.114 0.000 0.979 406 F N 2.076 122.057 119.950 0.053 0.000 2.602 406 F HA 0.327 4.854 4.527 -0.000 0.000 0.385 406 F C -0.138 175.755 175.800 0.155 0.000 1.063 406 F CA 0.659 58.706 58.000 0.077 0.000 1.233 406 F CB 0.049 38.998 39.000 -0.084 0.000 1.067 406 F HN 0.544 nan 8.300 nan 0.000 0.564 407 A N 4.249 126.969 122.820 -0.167 0.000 2.602 407 A HA 0.452 4.772 4.320 -0.000 0.000 0.290 407 A C -0.067 177.508 177.584 -0.016 0.000 1.114 407 A CA -0.612 51.396 52.037 -0.048 0.000 0.683 407 A CB 0.830 19.874 19.000 0.073 0.000 1.281 407 A HN 0.860 nan 8.150 nan 0.000 0.416 408 N N -0.260 118.501 118.700 0.101 0.000 2.727 408 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 408 N C -0.296 175.397 175.510 0.304 0.000 1.048 408 N CA 1.253 54.427 53.050 0.206 0.000 0.714 408 N CB -0.801 37.813 38.487 0.212 0.000 0.959 408 N HN 0.690 nan 8.380 nan 0.000 0.544 409 W N 0.835 122.173 121.300 0.064 0.000 2.181 409 W HA 0.319 4.979 4.660 -0.000 0.000 0.335 409 W C -0.093 176.624 176.519 0.329 0.000 1.310 409 W CA -0.163 57.281 57.345 0.166 0.000 1.226 409 W CB 0.326 29.871 29.460 0.142 0.000 1.155 409 W HN 0.308 nan 8.180 nan 0.000 0.565 410 W N 7.816 128.723 121.300 -0.654 0.000 3.127 410 W HA 0.386 5.046 4.660 -0.000 0.000 0.330 410 W C -1.764 174.378 176.519 -0.628 0.000 1.187 410 W CA -0.658 56.463 57.345 -0.373 0.000 1.198 410 W CB 1.090 30.479 29.460 -0.118 0.000 1.408 410 W HN 0.479 nan 8.180 nan 0.000 0.529 411 D N 1.675 121.242 120.400 -1.388 0.000 2.623 411 D HA 0.231 4.870 4.640 -0.000 0.000 0.241 411 D C -0.391 175.093 176.300 -1.359 0.000 1.241 411 D CA -0.675 52.534 54.000 -1.317 0.000 0.788 411 D CB 1.147 41.739 40.800 -0.346 0.000 1.413 411 D HN 0.298 nan 8.370 nan 0.000 0.429 412 N N 0.455 118.607 118.700 -0.914 0.000 2.251 412 N HA 0.200 4.940 4.740 -0.000 0.000 0.217 412 N C 1.339 176.779 175.510 -0.118 0.000 1.124 412 N CA 0.269 53.092 53.050 -0.379 0.000 0.843 412 N CB 0.361 38.806 38.487 -0.069 0.000 1.024 412 N HN 1.063 nan 8.380 nan 0.000 0.501 413 G N -1.304 107.421 108.800 -0.125 0.000 2.184 413 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 413 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 413 G C 0.369 175.275 174.900 0.010 0.000 0.975 413 G CA 0.747 45.845 45.100 -0.003 0.000 0.642 413 G HN 0.658 nan 8.290 nan 0.000 0.536 414 S N -1.095 114.590 115.700 -0.026 0.000 3.657 414 S HA 0.439 4.909 4.470 -0.000 0.000 0.183 414 S C 0.855 175.360 174.600 -0.158 0.000 0.995 414 S CA 0.520 58.701 58.200 -0.032 0.000 1.333 414 S CB 0.314 63.606 63.200 0.153 0.000 1.197 414 S HN 0.219 nan 8.310 nan 0.000 0.856 415 N N 1.373 119.959 118.700 -0.189 0.000 2.291 415 N HA 0.285 5.025 4.740 -0.000 0.000 0.244 415 N C -1.186 174.206 175.510 -0.197 0.000 1.216 415 N CA 0.062 52.969 53.050 -0.237 0.000 0.879 415 N CB 1.088 39.407 38.487 -0.280 0.000 1.167 415 N HN 0.451 nan 8.380 nan 0.000 0.515 416 Q N 1.332 121.038 119.800 -0.155 0.000 2.333 416 Q HA 0.509 4.849 4.340 -0.000 0.000 0.265 416 Q C -0.406 175.505 176.000 -0.148 0.000 0.989 416 Q CA -0.625 55.156 55.803 -0.036 0.000 0.842 416 Q CB 2.694 31.511 28.738 0.131 0.000 1.262 416 Q HN 0.066 nan 8.270 nan 0.000 0.451 417 V N -1.360 118.560 119.914 0.010 0.000 3.159 417 V HA 1.048 5.168 4.120 -0.000 0.000 0.308 417 V C -1.520 174.610 176.094 0.060 0.000 1.190 417 V CA -0.825 61.368 62.300 -0.179 0.000 1.037 417 V CB 1.969 33.586 31.823 -0.344 0.000 1.060 417 V HN 0.817 nan 8.190 nan 0.000 0.437 418 A N 1.868 124.586 122.820 -0.170 0.000 2.604 418 A HA 1.034 5.354 4.320 -0.000 0.000 0.295 418 A C -1.210 176.247 177.584 -0.212 0.000 1.067 418 A CA -0.159 51.721 52.037 -0.262 0.000 0.683 418 A CB 1.710 20.529 19.000 -0.302 0.000 1.281 418 A HN 2.463 nan 8.150 nan 0.000 0.407 419 F N -1.126 118.515 119.950 -0.515 0.000 2.741 419 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 419 F C -0.030 175.649 175.800 -0.202 0.000 1.149 419 F CA -0.276 57.592 58.000 -0.221 0.000 0.930 419 F CB 0.767 39.720 39.000 -0.078 0.000 1.312 419 F HN 1.134 nan 8.300 nan 0.000 0.450 420 G N 0.393 109.381 108.800 0.312 0.000 2.788 420 G HA2 0.706 4.666 3.960 -0.000 0.000 0.293 420 G HA3 0.706 4.666 3.960 -0.000 0.000 0.293 420 G C -1.620 173.471 174.900 0.317 0.000 1.305 420 G CA -1.318 43.992 45.100 0.350 0.000 1.005 420 G HN 0.589 nan 8.290 nan 0.000 0.496 421 R N 0.184 120.827 120.500 0.238 0.000 2.407 421 R HA 0.485 4.825 4.340 -0.000 0.000 0.298 421 R C 0.838 177.195 176.300 0.094 0.000 1.166 421 R CA 0.017 56.228 56.100 0.186 0.000 1.006 421 R CB 0.418 30.819 30.300 0.169 0.000 1.145 421 R HN 1.283 nan 8.270 nan 0.000 0.538 422 G N 3.621 112.478 108.800 0.094 0.000 2.634 422 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.309 422 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.309 422 G C 0.360 175.284 174.900 0.041 0.000 1.265 422 G CA 0.766 45.901 45.100 0.058 0.000 0.998 422 G HN 0.673 nan 8.290 nan 0.000 0.551 423 N N 0.712 119.424 118.700 0.019 0.000 2.273 423 N HA 0.204 4.943 4.740 -0.000 0.000 0.231 423 N C 1.328 176.839 175.510 0.003 0.000 1.134 423 N CA 0.227 53.282 53.050 0.008 0.000 0.856 423 N CB 0.498 38.991 38.487 0.011 0.000 1.068 423 N HN 0.692 nan 8.380 nan 0.000 0.510 424 R N -1.114 119.376 120.500 -0.016 0.000 2.419 424 R HA 0.341 4.680 4.340 -0.000 0.000 0.235 424 R C 0.134 176.368 176.300 -0.109 0.000 0.899 424 R CA 0.268 56.341 56.100 -0.045 0.000 1.048 424 R CB 1.162 31.412 30.300 -0.082 0.000 1.182 424 R HN 0.241 nan 8.270 nan 0.000 0.544 425 G N 0.376 109.113 108.800 -0.105 0.000 2.673 425 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 425 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 425 G C -2.110 172.905 174.900 0.192 0.000 1.450 425 G CA -0.391 44.615 45.100 -0.156 0.000 0.837 425 G HN 0.005 nan 8.290 nan 0.000 0.505 426 F N 0.607 120.628 119.950 0.119 0.000 2.628 426 F HA 0.799 5.326 4.527 -0.000 0.000 0.309 426 F C -1.303 174.457 175.800 -0.066 0.000 1.108 426 F CA -1.054 56.941 58.000 -0.008 0.000 0.971 426 F CB 1.994 40.933 39.000 -0.102 0.000 1.279 426 F HN 0.542 nan 8.300 nan 0.000 0.441 427 I N 5.381 125.355 120.570 -0.993 0.000 2.686 427 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 427 I C -1.825 173.586 176.117 -1.177 0.000 1.114 427 I CA -0.782 59.951 61.300 -0.946 0.000 1.038 427 I CB 2.034 39.461 38.000 -0.955 0.000 1.238 427 I HN 0.385 nan 8.210 nan 0.000 0.420 428 V N 6.949 126.299 119.914 -0.939 0.000 2.577 428 V HA 0.508 4.628 4.120 -0.000 0.000 0.303 428 V C -1.051 174.734 176.094 -0.514 0.000 1.042 428 V CA -0.472 61.402 62.300 -0.709 0.000 0.872 428 V CB 1.690 33.007 31.823 -0.844 0.000 0.998 428 V HN 0.463 nan 8.190 nan 0.000 0.423 429 F N 2.669 122.542 119.950 -0.129 0.000 2.495 429 F HA 0.566 5.093 4.527 -0.000 0.000 0.327 429 F C 0.262 176.044 175.800 -0.031 0.000 1.103 429 F CA -0.639 57.335 58.000 -0.043 0.000 0.949 429 F CB 1.877 40.821 39.000 -0.093 0.000 1.142 429 F HN 0.454 nan 8.300 nan 0.000 0.457 430 N N 2.057 120.856 118.700 0.165 0.000 2.626 430 N HA 0.169 4.909 4.740 -0.000 0.000 0.242 430 N C -0.720 174.772 175.510 -0.030 0.000 1.005 430 N CA -0.218 52.857 53.050 0.043 0.000 0.905 430 N CB 0.384 38.883 38.487 0.021 0.000 1.128 430 N HN 0.538 nan 8.380 nan 0.000 0.512 431 N N 1.980 120.612 118.700 -0.113 0.000 2.275 431 N HA 0.162 4.901 4.740 -0.000 0.000 0.236 431 N C -1.067 174.273 175.510 -0.283 0.000 1.154 431 N CA -0.168 52.780 53.050 -0.170 0.000 0.866 431 N CB 0.290 38.660 38.487 -0.194 0.000 1.093 431 N HN 0.492 nan 8.380 nan 0.000 0.515 432 D N -0.636 119.506 120.400 -0.430 0.000 2.387 432 D HA 0.178 4.818 4.640 -0.000 0.000 0.255 432 D C -0.330 175.592 176.300 -0.630 0.000 1.081 432 D CA -0.185 53.345 54.000 -0.783 0.000 0.994 432 D CB 1.023 40.886 40.800 -1.563 0.000 1.127 432 D HN 0.086 nan 8.370 nan 0.000 0.513 433 D N 1.030 121.084 120.400 -0.576 0.000 2.690 433 D HA 0.164 4.804 4.640 -0.000 0.000 0.236 433 D C -0.173 176.195 176.300 0.113 0.000 1.218 433 D CA -0.098 53.822 54.000 -0.134 0.000 0.829 433 D CB -0.055 40.761 40.800 0.027 0.000 1.009 433 D HN 0.300 nan 8.370 nan 0.000 0.482 434 W N -0.741 120.581 121.300 0.036 0.000 3.025 434 W HA 0.404 5.063 4.660 -0.000 0.000 0.343 434 W C -0.580 175.970 176.519 0.052 0.000 1.246 434 W CA -1.354 56.015 57.345 0.040 0.000 1.178 434 W CB 0.141 29.625 29.460 0.039 0.000 1.463 434 W HN -0.356 nan 8.180 nan 0.000 0.578 435 Q N 1.957 121.969 119.800 0.353 0.000 2.361 435 Q HA 0.304 4.644 4.340 -0.000 0.000 0.276 435 Q C -0.944 175.222 176.000 0.276 0.000 1.022 435 Q CA -0.017 55.926 55.803 0.234 0.000 0.898 435 Q CB 0.772 29.624 28.738 0.190 0.000 1.246 435 Q HN 0.671 nan 8.270 nan 0.000 0.410 436 L N 2.988 124.316 121.223 0.174 0.000 2.272 436 L HA 0.570 4.909 4.340 -0.000 0.000 0.289 436 L C -1.043 175.925 176.870 0.162 0.000 1.032 436 L CA -0.072 54.884 54.840 0.193 0.000 0.810 436 L CB 1.227 43.372 42.059 0.143 0.000 1.205 436 L HN 0.640 nan 8.230 nan 0.000 0.422 437 S N 3.230 119.031 115.700 0.168 0.000 2.461 437 S HA 0.642 5.112 4.470 -0.000 0.000 0.216 437 S C -1.306 173.349 174.600 0.092 0.000 1.201 437 S CA -0.389 57.881 58.200 0.117 0.000 1.171 437 S CB 0.720 63.985 63.200 0.109 0.000 1.169 437 S HN 0.741 nan 8.310 nan 0.000 0.456 438 S N 2.050 117.774 115.700 0.041 0.000 2.556 438 S HA 0.577 5.046 4.470 -0.000 0.000 0.271 438 S C -0.982 173.596 174.600 -0.036 0.000 1.135 438 S CA -0.810 57.366 58.200 -0.040 0.000 0.858 438 S CB 2.010 65.058 63.200 -0.254 0.000 1.114 438 S HN 0.508 nan 8.310 nan 0.000 0.468 439 T N 2.644 117.161 114.554 -0.061 0.000 2.743 439 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 439 T C -0.579 174.062 174.700 -0.099 0.000 0.972 439 T CA -0.330 61.742 62.100 -0.046 0.000 0.967 439 T CB -0.102 68.740 68.868 -0.043 0.000 0.926 439 T HN 0.334 nan 8.240 nan 0.000 0.459 440 L N 2.564 123.760 121.223 -0.045 0.000 2.333 440 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 440 L C 0.011 176.792 176.870 -0.148 0.000 1.010 440 L CA -1.375 53.381 54.840 -0.140 0.000 0.818 440 L CB 1.800 43.758 42.059 -0.168 0.000 1.306 440 L HN 0.386 nan 8.230 nan 0.000 0.430 441 Q N 0.784 120.478 119.800 -0.176 0.000 2.307 441 Q HA 0.133 4.473 4.340 -0.000 0.000 0.259 441 Q C 0.632 176.286 176.000 -0.577 0.000 0.998 441 Q CA 0.132 55.794 55.803 -0.235 0.000 0.923 441 Q CB 1.304 29.982 28.738 -0.100 0.000 1.196 441 Q HN 0.719 nan 8.270 nan 0.000 0.416 442 T N 0.414 114.518 114.554 -0.751 0.000 3.057 442 T HA 0.244 4.594 4.350 -0.000 0.000 0.254 442 T C 1.301 175.647 174.700 -0.590 0.000 1.094 442 T CA 0.437 61.739 62.100 -1.330 0.000 1.088 442 T CB -0.097 68.227 68.868 -0.906 0.000 0.934 442 T HN 1.016 nan 8.240 nan 0.000 0.497 443 G N 0.959 109.576 108.800 -0.306 0.000 2.184 443 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.264 443 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.264 443 G C -0.222 174.617 174.900 -0.101 0.000 0.975 443 G CA 0.302 45.324 45.100 -0.130 0.000 0.642 443 G HN 0.563 nan 8.290 nan 0.000 0.536 444 L N 0.781 121.910 121.223 -0.157 0.000 2.360 444 L HA 0.654 4.993 4.340 -0.000 0.000 0.271 444 L C -1.787 175.074 176.870 -0.015 0.000 1.057 444 L CA -2.417 52.363 54.840 -0.100 0.000 0.803 444 L CB 0.842 42.742 42.059 -0.266 0.000 1.207 444 L HN -0.165 nan 8.230 nan 0.000 0.445 445 P HA 0.163 nan 4.420 nan 0.000 0.269 445 P C -0.132 177.265 177.300 0.161 0.000 1.209 445 P CA -0.276 62.883 63.100 0.099 0.000 0.776 445 P CB 0.472 32.235 31.700 0.105 0.000 0.876 446 G N 1.245 110.102 108.800 0.095 0.000 2.559 446 G HA2 0.446 4.406 3.960 -0.000 0.000 0.235 446 G HA3 0.446 4.406 3.960 -0.000 0.000 0.235 446 G C 0.194 175.165 174.900 0.117 0.000 1.266 446 G CA 0.511 45.674 45.100 0.105 0.000 0.847 446 G HN 0.790 nan 8.290 nan 0.000 0.583 447 G N -0.814 108.065 108.800 0.131 0.000 2.356 447 G HA2 0.426 4.386 3.960 -0.000 0.000 0.288 447 G HA3 0.426 4.386 3.960 -0.000 0.000 0.288 447 G C -0.799 174.103 174.900 0.004 0.000 1.302 447 G CA -0.359 44.739 45.100 -0.003 0.000 0.887 447 G HN 0.828 nan 8.290 nan 0.000 0.521 448 T N 1.050 115.504 114.554 -0.167 0.000 2.758 448 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 448 T C -1.134 173.360 174.700 -0.343 0.000 0.981 448 T CA 0.155 62.132 62.100 -0.205 0.000 0.965 448 T CB 0.597 69.373 68.868 -0.153 0.000 0.927 448 T HN 0.375 nan 8.240 nan 0.000 0.448 449 Y N 0.672 120.823 120.300 -0.249 0.000 2.409 449 Y HA 0.407 4.957 4.550 -0.000 0.000 0.339 449 Y C 0.509 176.281 175.900 -0.214 0.000 1.033 449 Y CA -1.082 56.904 58.100 -0.191 0.000 1.094 449 Y CB 1.082 39.459 38.460 -0.139 0.000 1.210 449 Y HN 0.563 nan 8.280 nan 0.000 0.456 450 c N 2.346 120.920 118.600 -0.044 0.000 2.514 450 c HA 0.125 4.695 4.570 -0.000 0.000 0.392 450 c C 0.328 174.384 174.090 -0.056 0.000 1.294 450 c CA -0.735 55.546 56.329 -0.080 0.000 1.957 450 c CB -0.575 41.878 42.510 -0.094 0.000 2.541 450 c HN 0.751 nan 8.230 nan 0.000 0.569 451 D N 1.796 122.158 120.400 -0.064 0.000 2.358 451 D HA 0.142 4.782 4.640 -0.000 0.000 0.258 451 D C 0.949 177.205 176.300 -0.073 0.000 1.223 451 D CA -0.275 53.690 54.000 -0.059 0.000 0.886 451 D CB 0.933 41.688 40.800 -0.074 0.000 1.120 451 D HN 0.448 nan 8.370 nan 0.000 0.482 452 V N 2.065 121.948 119.914 -0.051 0.000 3.646 452 V HA 0.084 4.204 4.120 -0.000 0.000 0.277 452 V C 1.251 177.310 176.094 -0.060 0.000 1.274 452 V CA 0.227 62.515 62.300 -0.021 0.000 1.164 452 V CB -0.729 31.148 31.823 0.089 0.000 0.926 452 V HN 0.441 nan 8.190 nan 0.000 0.442 453 I N 1.974 122.442 120.570 -0.171 0.000 2.556 453 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 453 I C 2.686 178.673 176.117 -0.217 0.000 1.105 453 I CA 1.766 62.883 61.300 -0.305 0.000 1.436 453 I CB -0.736 36.841 38.000 -0.705 0.000 1.139 453 I HN 0.461 nan 8.210 nan 0.000 0.438 454 S N -0.654 114.935 115.700 -0.184 0.000 2.496 454 S HA 0.394 4.864 4.470 -0.000 0.000 0.224 454 S C 1.053 175.604 174.600 -0.083 0.000 0.996 454 S CA 0.431 58.555 58.200 -0.126 0.000 0.927 454 S CB -0.322 62.812 63.200 -0.110 0.000 0.774 454 S HN 0.425 nan 8.310 nan 0.000 0.524 455 G N -0.266 108.489 108.800 -0.075 0.000 2.664 455 G HA2 0.540 4.499 3.960 -0.000 0.000 0.303 455 G HA3 0.540 4.499 3.960 -0.000 0.000 0.303 455 G C -2.273 172.599 174.900 -0.046 0.000 1.243 455 G CA -0.629 44.438 45.100 -0.054 0.000 0.826 455 G HN 0.219 nan 8.290 nan 0.000 0.498 456 D N -0.470 119.901 120.400 -0.048 0.000 2.570 456 D HA 0.335 4.975 4.640 -0.000 0.000 0.244 456 D C -1.066 175.195 176.300 -0.065 0.000 1.178 456 D CA -0.582 53.386 54.000 -0.053 0.000 0.881 456 D CB 2.937 43.707 40.800 -0.049 0.000 1.453 456 D HN 0.406 nan 8.370 nan 0.000 0.447 457 K N 1.142 121.496 120.400 -0.077 0.000 2.262 457 K HA 0.438 4.757 4.320 -0.000 0.000 0.282 457 K C -1.440 175.115 176.600 -0.075 0.000 1.066 457 K CA -0.391 55.849 56.287 -0.079 0.000 0.901 457 K CB 0.825 33.274 32.500 -0.086 0.000 1.089 457 K HN 0.103 nan 8.250 nan 0.000 0.476 458 V N 5.117 124.994 119.914 -0.062 0.000 2.409 458 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 458 V C 0.745 176.811 176.094 -0.047 0.000 1.017 458 V CA 0.125 62.393 62.300 -0.054 0.000 0.841 458 V CB 0.494 32.291 31.823 -0.044 0.000 1.003 458 V HN 1.183 nan 8.190 nan 0.000 0.426 459 G N 5.554 114.327 108.800 -0.045 0.000 2.556 459 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.283 459 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.283 459 G C 0.356 175.230 174.900 -0.042 0.000 1.177 459 G CA 0.488 45.566 45.100 -0.038 0.000 0.978 459 G HN 0.655 nan 8.290 nan 0.000 0.554 460 N N 1.792 120.469 118.700 -0.039 0.000 2.376 460 N HA 0.397 5.137 4.740 -0.000 0.000 0.249 460 N C 0.272 175.754 175.510 -0.047 0.000 1.140 460 N CA 0.874 53.897 53.050 -0.044 0.000 0.870 460 N CB 0.457 38.922 38.487 -0.037 0.000 1.124 460 N HN 1.001 nan 8.380 nan 0.000 0.505 461 S N -1.457 114.214 115.700 -0.049 0.000 2.627 461 S HA 0.591 5.061 4.470 -0.000 0.000 0.283 461 S C -0.589 173.976 174.600 -0.057 0.000 1.127 461 S CA -0.710 57.461 58.200 -0.048 0.000 0.863 461 S CB 1.626 64.804 63.200 -0.036 0.000 1.121 461 S HN 0.079 nan 8.310 nan 0.000 0.479 462 c N 1.677 120.242 118.600 -0.059 0.000 2.376 462 c HA 0.743 5.313 4.570 -0.000 0.000 0.335 462 c C 1.949 176.008 174.090 -0.051 0.000 1.229 462 c CA 0.012 56.301 56.329 -0.066 0.000 1.867 462 c CB 1.063 43.523 42.510 -0.083 0.000 2.319 462 c HN 1.091 nan 8.230 nan 0.000 0.515 463 T N -1.097 113.427 114.554 -0.050 0.000 3.060 463 T HA 0.330 4.680 4.350 -0.000 0.000 0.249 463 T C 0.776 175.451 174.700 -0.041 0.000 1.079 463 T CA 0.600 62.676 62.100 -0.040 0.000 1.013 463 T CB 0.205 69.051 68.868 -0.036 0.000 0.975 463 T HN 0.850 nan 8.240 nan 0.000 0.518 464 G N 1.260 110.029 108.800 -0.051 0.000 3.264 464 G HA2 0.585 4.545 3.960 -0.000 0.000 0.168 464 G HA3 0.585 4.545 3.960 -0.000 0.000 0.168 464 G C -0.692 174.174 174.900 -0.057 0.000 1.145 464 G CA -0.950 44.118 45.100 -0.053 0.000 0.855 464 G HN 0.240 nan 8.290 nan 0.000 0.629 465 I N 1.115 121.647 120.570 -0.063 0.000 2.752 465 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 465 I C 0.175 176.233 176.117 -0.099 0.000 1.188 465 I CA 0.418 61.679 61.300 -0.065 0.000 1.427 465 I CB 0.620 38.586 38.000 -0.058 0.000 1.365 465 I HN 0.302 nan 8.210 nan 0.000 0.585 466 K N 4.501 124.818 120.400 -0.138 0.000 2.221 466 K HA 0.621 4.940 4.320 -0.000 0.000 0.258 466 K C -1.095 175.261 176.600 -0.407 0.000 0.944 466 K CA -0.692 55.420 56.287 -0.291 0.000 0.823 466 K CB 2.435 34.709 32.500 -0.378 0.000 1.113 466 K HN 0.258 nan 8.250 nan 0.000 0.431 467 V N 3.605 123.267 119.914 -0.420 0.000 2.417 467 V HA 0.273 4.392 4.120 -0.000 0.000 0.291 467 V C -1.185 174.635 176.094 -0.457 0.000 1.024 467 V CA -0.878 61.194 62.300 -0.379 0.000 0.861 467 V CB 0.709 32.408 31.823 -0.208 0.000 0.985 467 V HN 0.592 nan 8.190 nan 0.000 0.436 468 Y N 3.456 123.684 120.300 -0.121 0.000 2.434 468 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 468 Y C 0.210 176.057 175.900 -0.089 0.000 0.965 468 Y CA -0.667 57.393 58.100 -0.067 0.000 1.205 468 Y CB 1.439 39.848 38.460 -0.084 0.000 1.121 468 Y HN 0.369 nan 8.280 nan 0.000 0.507 469 V N 3.783 123.755 119.914 0.097 0.000 2.432 469 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 469 V C 0.327 176.452 176.094 0.052 0.000 1.043 469 V CA -0.530 61.788 62.300 0.031 0.000 0.925 469 V CB 1.162 33.015 31.823 0.050 0.000 0.985 469 V HN 0.802 nan 8.190 nan 0.000 0.466 470 S N 2.881 118.581 115.700 0.001 0.000 2.634 470 S HA 0.089 4.558 4.470 -0.000 0.000 0.261 470 S C 1.590 176.192 174.600 0.003 0.000 1.271 470 S CA 0.073 58.274 58.200 0.002 0.000 0.985 470 S CB 1.105 64.293 63.200 -0.020 0.000 0.968 470 S HN 1.038 nan 8.310 nan 0.000 0.568 471 S N 0.882 116.583 115.700 0.002 0.000 2.442 471 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 471 S C 1.014 175.610 174.600 -0.006 0.000 1.007 471 S CA 1.317 59.519 58.200 0.003 0.000 0.965 471 S CB -0.519 62.681 63.200 -0.000 0.000 0.773 471 S HN 0.826 nan 8.310 nan 0.000 0.504 472 D N 0.179 120.569 120.400 -0.016 0.000 2.328 472 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 472 D C 1.394 177.670 176.300 -0.040 0.000 1.072 472 D CA 0.542 54.528 54.000 -0.022 0.000 0.850 472 D CB -0.518 40.270 40.800 -0.020 0.000 0.922 472 D HN 0.562 nan 8.370 nan 0.000 0.516 473 G N 0.173 108.943 108.800 -0.050 0.000 2.195 473 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 473 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 473 G C 0.503 175.318 174.900 -0.141 0.000 0.984 473 G CA 0.498 45.541 45.100 -0.094 0.000 0.633 473 G HN 0.798 nan 8.290 nan 0.000 0.525 474 T N -1.335 113.156 114.554 -0.105 0.000 2.913 474 T HA 0.871 5.221 4.350 -0.000 0.000 0.287 474 T C 0.035 174.662 174.700 -0.122 0.000 1.008 474 T CA 0.608 62.638 62.100 -0.116 0.000 1.067 474 T CB 2.278 71.099 68.868 -0.079 0.000 0.996 474 T HN 1.919 nan 8.240 nan 0.000 0.513 475 A N 1.528 124.262 122.820 -0.143 0.000 2.572 475 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 475 A C -0.824 176.549 177.584 -0.350 0.000 1.072 475 A CA -0.993 50.879 52.037 -0.275 0.000 0.691 475 A CB 1.915 20.642 19.000 -0.456 0.000 1.291 475 A HN 0.861 nan 8.150 nan 0.000 0.404 476 Q N 0.603 120.178 119.800 -0.376 0.000 2.256 476 Q HA 0.680 5.020 4.340 -0.000 0.000 0.254 476 Q C -1.923 173.781 176.000 -0.494 0.000 0.916 476 Q CA 0.334 55.974 55.803 -0.270 0.000 0.932 476 Q CB 0.270 28.924 28.738 -0.140 0.000 1.207 476 Q HN 0.431 nan 8.270 nan 0.000 0.426 477 F N 1.539 121.452 119.950 -0.062 0.000 2.507 477 F HA 0.555 5.082 4.527 -0.000 0.000 0.325 477 F C -0.306 175.473 175.800 -0.035 0.000 1.116 477 F CA -0.637 57.331 58.000 -0.053 0.000 0.930 477 F CB 2.537 41.488 39.000 -0.081 0.000 1.146 477 F HN 0.438 nan 8.300 nan 0.000 0.447 478 S N 4.707 120.490 115.700 0.139 0.000 2.756 478 S HA 0.636 5.106 4.470 -0.000 0.000 0.303 478 S C -1.162 173.494 174.600 0.092 0.000 1.135 478 S CA -0.472 57.786 58.200 0.097 0.000 1.066 478 S CB 0.849 64.083 63.200 0.056 0.000 1.008 478 S HN 0.280 nan 8.310 nan 0.000 0.482 479 I N 2.592 123.218 120.570 0.093 0.000 2.439 479 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 479 I C 0.481 176.635 176.117 0.063 0.000 1.021 479 I CA -0.476 60.865 61.300 0.068 0.000 1.091 479 I CB 1.504 39.541 38.000 0.061 0.000 1.242 479 I HN 0.555 nan 8.210 nan 0.000 0.439 480 S N 5.141 120.872 115.700 0.051 0.000 2.565 480 S HA 0.120 4.590 4.470 -0.000 0.000 0.276 480 S C 1.474 176.095 174.600 0.035 0.000 1.326 480 S CA -0.449 57.781 58.200 0.051 0.000 1.045 480 S CB 0.518 63.744 63.200 0.043 0.000 0.918 480 S HN 0.674 nan 8.310 nan 0.000 0.505 481 N N 2.620 121.338 118.700 0.030 0.000 2.520 481 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 481 N C 1.010 176.528 175.510 0.013 0.000 1.068 481 N CA 1.015 54.065 53.050 -0.000 0.000 0.911 481 N CB -0.405 38.069 38.487 -0.020 0.000 0.961 481 N HN 0.540 nan 8.380 nan 0.000 0.446 482 S N -1.415 114.301 115.700 0.025 0.000 2.568 482 S HA 0.526 4.996 4.470 -0.000 0.000 0.232 482 S C 0.697 175.309 174.600 0.020 0.000 0.975 482 S CA -0.576 57.638 58.200 0.023 0.000 0.949 482 S CB -0.009 63.207 63.200 0.026 0.000 0.829 482 S HN 0.473 nan 8.310 nan 0.000 0.479 483 A N 1.713 124.546 122.820 0.021 0.000 2.445 483 A HA 0.300 4.620 4.320 -0.000 0.000 0.242 483 A C 1.279 178.870 177.584 0.012 0.000 1.075 483 A CA 0.008 52.053 52.037 0.013 0.000 0.777 483 A CB 0.007 19.014 19.000 0.012 0.000 1.013 483 A HN 0.572 nan 8.150 nan 0.000 0.493 484 E N 0.811 121.009 120.200 -0.003 0.000 2.065 484 E HA -0.199 4.150 4.350 -0.000 0.000 0.201 484 E C -0.456 176.152 176.600 0.013 0.000 1.016 484 E CA 1.686 58.082 56.400 -0.008 0.000 0.818 484 E CB 0.064 29.745 29.700 -0.032 0.000 0.749 484 E HN 0.721 nan 8.360 nan 0.000 0.453 485 D N 0.350 120.749 120.400 -0.002 0.000 2.469 485 D HA 0.136 4.776 4.640 -0.000 0.000 0.251 485 D C -2.262 174.071 176.300 0.054 0.000 1.173 485 D CA -1.443 52.582 54.000 0.042 0.000 0.882 485 D CB 1.757 42.486 40.800 -0.119 0.000 1.129 485 D HN 0.175 nan 8.370 nan 0.000 0.549 486 P HA 0.102 nan 4.420 nan 0.000 0.246 486 P C -0.736 176.711 177.300 0.246 0.000 1.686 486 P CA -0.140 63.052 63.100 0.154 0.000 0.867 486 P CB -0.842 30.929 31.700 0.117 0.000 1.733 487 F N -1.276 118.614 119.950 -0.099 0.000 2.654 487 F HA 0.675 5.202 4.527 -0.000 0.000 0.308 487 F C -1.663 173.977 175.800 -0.266 0.000 1.108 487 F CA -1.629 56.208 58.000 -0.271 0.000 0.957 487 F CB 1.062 39.777 39.000 -0.476 0.000 1.309 487 F HN -0.361 nan 8.300 nan 0.000 0.446 488 I N 2.584 122.972 120.570 -0.303 0.000 2.608 488 I HA 0.780 4.950 4.170 -0.000 0.000 0.295 488 I C -0.675 175.272 176.117 -0.283 0.000 1.049 488 I CA -1.078 60.060 61.300 -0.271 0.000 1.063 488 I CB 1.519 39.489 38.000 -0.049 0.000 1.248 488 I HN 1.003 nan 8.210 nan 0.000 0.424 489 A N 7.488 130.196 122.820 -0.186 0.000 2.455 489 A HA 0.908 5.228 4.320 -0.000 0.000 0.300 489 A C -0.900 176.743 177.584 0.098 0.000 1.040 489 A CA -0.490 51.502 52.037 -0.075 0.000 0.697 489 A CB 1.806 20.718 19.000 -0.146 0.000 1.265 489 A HN 0.647 nan 8.150 nan 0.000 0.407 490 I N -0.172 120.519 120.570 0.201 0.000 2.865 490 I HA 0.942 5.112 4.170 -0.000 0.000 0.302 490 I C -0.663 175.536 176.117 0.137 0.000 1.140 490 I CA -0.974 60.381 61.300 0.092 0.000 1.021 490 I CB 2.451 40.442 38.000 -0.016 0.000 1.233 490 I HN 0.968 nan 8.210 nan 0.000 0.427 491 H N 2.451 121.609 119.070 0.146 0.000 2.960 491 H HA 0.730 5.286 4.556 -0.000 0.000 0.323 491 H C 0.348 175.788 175.328 0.187 0.000 1.326 491 H CA -0.373 55.683 56.048 0.014 0.000 1.124 491 H CB 1.093 30.724 29.762 -0.218 0.000 1.853 491 H HN 0.654 nan 8.280 nan 0.000 0.536 492 A N 0.018 123.038 122.820 0.332 0.000 1.986 492 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 492 A C 1.390 179.136 177.584 0.271 0.000 1.171 492 A CA 2.014 54.220 52.037 0.282 0.000 0.640 492 A CB -0.834 18.255 19.000 0.147 0.000 0.811 492 A HN 0.786 nan 8.150 nan 0.000 0.451 493 E N -0.297 120.200 120.200 0.493 0.000 2.465 493 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 493 E C 1.222 177.929 176.600 0.178 0.000 1.053 493 E CA 0.499 57.124 56.400 0.375 0.000 0.869 493 E CB 0.075 30.098 29.700 0.539 0.000 0.977 493 E HN 0.727 nan 8.360 nan 0.000 0.483 494 S N 0.096 115.745 115.700 -0.084 0.000 2.559 494 S HA 0.113 4.583 4.470 -0.000 0.000 0.226 494 S C 0.561 175.076 174.600 -0.142 0.000 1.000 494 S CA -0.481 57.606 58.200 -0.188 0.000 0.948 494 S CB 0.150 63.107 63.200 -0.404 0.000 0.870 494 S HN -0.029 nan 8.310 nan 0.000 0.497 495 K N 1.349 121.628 120.400 -0.202 0.000 2.350 495 K HA 0.277 4.596 4.320 -0.000 0.000 0.279 495 K C -0.367 176.040 176.600 -0.322 0.000 1.027 495 K CA -0.592 55.360 56.287 -0.558 0.000 0.969 495 K CB 0.339 32.406 32.500 -0.723 0.000 0.954 495 K HN 0.135 nan 8.250 nan 0.000 0.474 496 L N 0.000 121.031 121.223 -0.320 0.000 2.949 496 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 496 L CA 0.000 54.726 54.840 -0.189 0.000 0.813 496 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502