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 2pgw_1_E DATA FIRST_RESID 4 DATA SEQUENCE VKISNVRVRP LVLPLKQPYH WSYGIRESFA VNLIEIEADD GTVGIGECTV DATA SEQUENCE APDQTGTAAI LYRLAKHLVG HSPHDVAPLI ARIFHQEYLG HGANIXRAAN DATA SEQUENCE QIFSGIDXAX WDLQGKLAGL PVHQLLGGAH RKAVGYFYFL QGETAEELAR DATA SEQUENCE DAAVGHAQGE RVFYLKVGRG EKLDLEITAA VRGEIGDARL RLDANEGWSV DATA SEQUENCE HDAINXCRKL EKYDIEFIEQ PTVSWSIPAX AHVREKVGIP IVADQAAFTL DATA SEQUENCE YDVYEICRQR AADXICIGPR EIGGIQPXXK AAAVAEAAGL KICIHSSFTT DATA SEQUENCE GITTCAEHHI GLAIPNLDDG NQIXWQLVQE DIVSSPDLTP KNGWLDAFRK DATA SEQUENCE PGLGFQLAED LVAEGEGRYA AS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.101 176.094 0.011 0.000 1.182 4 V CA 0.000 62.311 62.300 0.018 0.000 1.235 4 V CB 0.000 31.848 31.823 0.042 0.000 1.184 5 K N 2.787 123.195 120.400 0.013 0.000 2.356 5 K HA -0.121 4.199 4.320 0.000 0.000 0.252 5 K C 0.212 176.809 176.600 -0.005 0.000 1.187 5 K CA 0.779 57.069 56.287 0.005 0.000 1.227 5 K CB -0.860 31.628 32.500 -0.020 0.000 0.758 5 K HN 0.626 nan 8.250 nan 0.000 0.510 6 I N 2.795 123.368 120.570 0.005 0.000 3.383 6 I HA -0.354 3.816 4.170 0.000 0.000 0.345 6 I C 1.685 177.804 176.117 0.004 0.000 1.097 6 I CA 1.040 62.344 61.300 0.007 0.000 1.828 6 I CB -0.175 37.840 38.000 0.025 0.000 1.148 6 I HN 0.920 nan 8.210 nan 0.000 0.428 7 S N 4.007 119.709 115.700 0.004 0.000 2.499 7 S HA 0.200 4.670 4.470 0.000 0.000 0.225 7 S C 0.516 175.124 174.600 0.013 0.000 1.050 7 S CA -0.194 58.008 58.200 0.003 0.000 0.928 7 S CB 0.468 63.669 63.200 0.001 0.000 0.803 7 S HN 0.753 nan 8.310 nan 0.000 0.506 8 N N 0.361 119.074 118.700 0.021 0.000 2.591 8 N HA 0.548 5.289 4.740 0.000 0.000 0.263 8 N C -1.771 173.767 175.510 0.047 0.000 1.308 8 N CA -0.357 52.714 53.050 0.036 0.000 0.837 8 N CB 2.529 41.040 38.487 0.040 0.000 1.548 8 N HN 0.292 nan 8.380 nan 0.000 0.493 9 V N -1.539 118.419 119.914 0.074 0.000 2.971 9 V HA 0.855 4.975 4.120 0.000 0.000 0.309 9 V C -0.888 175.312 176.094 0.177 0.000 1.130 9 V CA -0.969 61.388 62.300 0.095 0.000 0.964 9 V CB 2.424 34.284 31.823 0.061 0.000 1.029 9 V HN 0.867 nan 8.190 nan 0.000 0.427 10 R N 1.914 122.507 120.500 0.156 0.000 2.626 10 R HA 0.870 5.210 4.340 0.000 0.000 0.274 10 R C -2.180 174.186 176.300 0.110 0.000 1.031 10 R CA -0.795 55.395 56.100 0.150 0.000 0.898 10 R CB 2.214 32.557 30.300 0.072 0.000 1.222 10 R HN 0.555 nan 8.270 nan 0.000 0.455 11 V N 2.923 122.878 119.914 0.069 0.000 2.435 11 V HA 0.496 4.616 4.120 0.000 0.000 0.290 11 V C -0.074 175.987 176.094 -0.056 0.000 1.030 11 V CA -0.787 61.525 62.300 0.021 0.000 0.881 11 V CB 1.513 33.359 31.823 0.038 0.000 0.983 11 V HN 0.687 nan 8.190 nan 0.000 0.445 12 R N 4.879 125.344 120.500 -0.059 0.000 2.407 12 R HA 0.383 4.724 4.340 0.000 0.000 0.298 12 R C -2.899 173.310 176.300 -0.152 0.000 1.166 12 R CA -1.726 54.321 56.100 -0.087 0.000 1.006 12 R CB 1.703 31.979 30.300 -0.040 0.000 1.145 12 R HN 0.431 nan 8.270 nan 0.000 0.538 13 P HA 0.109 nan 4.420 nan 0.000 0.271 13 P C -0.672 176.414 177.300 -0.356 0.000 1.226 13 P CA 0.128 62.920 63.100 -0.514 0.000 0.765 13 P CB 0.763 31.723 31.700 -1.233 0.000 0.835 14 L N 2.777 123.891 121.223 -0.182 0.000 2.323 14 L HA 0.704 5.044 4.340 0.000 0.000 0.265 14 L C -0.543 176.353 176.870 0.042 0.000 1.012 14 L CA -1.239 53.585 54.840 -0.027 0.000 0.820 14 L CB 2.254 44.307 42.059 -0.010 0.000 1.334 14 L HN -0.002 nan 8.230 nan 0.000 0.427 15 V N 3.090 123.059 119.914 0.092 0.000 2.525 15 V HA 0.478 4.599 4.120 0.000 0.000 0.299 15 V C -0.569 175.564 176.094 0.063 0.000 1.034 15 V CA -0.318 62.041 62.300 0.098 0.000 0.863 15 V CB 2.035 33.934 31.823 0.126 0.000 0.999 15 V HN 0.469 nan 8.190 nan 0.000 0.423 16 L N 6.546 127.801 121.223 0.055 0.000 2.376 16 L HA 0.574 4.914 4.340 0.000 0.000 0.275 16 L C -2.702 174.145 176.870 -0.039 0.000 0.987 16 L CA -1.896 52.957 54.840 0.021 0.000 0.828 16 L CB 2.384 44.469 42.059 0.042 0.000 1.249 16 L HN 0.368 nan 8.230 nan 0.000 0.409 17 P HA 0.166 nan 4.420 nan 0.000 0.269 17 P C -0.681 176.519 177.300 -0.167 0.000 1.209 17 P CA -0.005 63.037 63.100 -0.097 0.000 0.776 17 P CB 0.641 32.308 31.700 -0.056 0.000 0.876 18 L N 2.652 123.737 121.223 -0.231 0.000 2.375 18 L HA 0.311 4.652 4.340 0.000 0.000 0.268 18 L C 1.715 178.492 176.870 -0.155 0.000 1.058 18 L CA -0.568 54.097 54.840 -0.291 0.000 0.803 18 L CB 0.659 42.477 42.059 -0.402 0.000 1.212 18 L HN 0.374 nan 8.230 nan 0.000 0.451 19 K N 0.295 120.617 120.400 -0.131 0.000 2.147 19 K HA -0.122 4.198 4.320 0.000 0.000 0.205 19 K C 0.162 176.733 176.600 -0.048 0.000 1.049 19 K CA 1.147 57.389 56.287 -0.075 0.000 0.936 19 K CB 0.085 32.544 32.500 -0.069 0.000 0.722 19 K HN 0.608 nan 8.250 nan 0.000 0.446 20 Q N -0.500 119.275 119.800 -0.042 0.000 2.575 20 Q HA 0.335 4.675 4.340 0.000 0.000 0.290 20 Q C -3.015 172.993 176.000 0.013 0.000 0.963 20 Q CA -2.101 53.700 55.803 -0.005 0.000 0.783 20 Q CB 1.688 30.438 28.738 0.020 0.000 1.467 20 Q HN -0.253 nan 8.270 nan 0.000 0.402 21 P HA -0.082 nan 4.420 nan 0.000 0.264 21 P C -1.500 175.866 177.300 0.109 0.000 1.193 21 P CA 0.417 63.529 63.100 0.020 0.000 0.763 21 P CB 0.084 31.764 31.700 -0.033 0.000 0.810 22 Y N 3.622 123.907 120.300 -0.025 0.000 2.353 22 Y HA 0.250 4.800 4.550 0.000 0.000 0.340 22 Y C 0.257 176.233 175.900 0.126 0.000 0.972 22 Y CA -0.536 57.611 58.100 0.078 0.000 1.157 22 Y CB 0.395 38.853 38.460 -0.003 0.000 1.157 22 Y HN 0.393 nan 8.280 nan 0.000 0.495 23 H N 5.987 124.929 119.070 -0.213 0.000 2.646 23 H HA 0.214 4.770 4.556 0.000 0.000 0.325 23 H C -0.450 174.921 175.328 0.072 0.000 1.075 23 H CA 0.048 56.086 56.048 -0.016 0.000 1.421 23 H CB 0.345 30.052 29.762 -0.091 0.000 1.461 23 H HN 0.706 nan 8.280 nan 0.000 0.525 24 W N 0.849 122.168 121.300 0.031 0.000 3.060 24 W HA 0.348 5.008 4.660 0.000 0.000 0.346 24 W C 0.899 177.442 176.519 0.040 0.000 1.194 24 W CA -1.120 56.278 57.345 0.087 0.000 1.105 24 W CB 0.902 30.485 29.460 0.204 0.000 1.487 24 W HN 0.470 nan 8.180 nan 0.000 0.592 25 S N 0.008 115.718 115.700 0.017 0.000 2.392 25 S HA -0.224 4.246 4.470 0.000 0.000 0.232 25 S C 0.375 174.418 174.600 -0.929 0.000 1.041 25 S CA 1.416 59.380 58.200 -0.394 0.000 1.026 25 S CB -0.589 62.427 63.200 -0.305 0.000 0.845 25 S HN 0.305 nan 8.310 nan 0.000 0.465 26 Y N 1.504 121.051 120.300 -1.256 0.000 2.793 26 Y HA 0.505 5.055 4.550 0.000 0.000 0.374 26 Y C 1.129 176.320 175.900 -1.181 0.000 1.135 26 Y CA 0.001 57.328 58.100 -1.287 0.000 1.451 26 Y CB 0.264 37.863 38.460 -1.434 0.000 1.541 26 Y HN 0.410 nan 8.280 nan 0.000 0.546 27 G N 0.573 109.014 108.800 -0.599 0.000 2.488 27 G HA2 -0.256 3.705 3.960 0.000 0.000 0.237 27 G HA3 -0.256 3.705 3.960 0.000 0.000 0.237 27 G C -0.670 174.197 174.900 -0.055 0.000 1.209 27 G CA -0.466 44.487 45.100 -0.244 0.000 0.929 27 G HN 0.258 nan 8.290 nan 0.000 0.578 28 I N 0.841 121.476 120.570 0.109 0.000 2.530 28 I HA 0.588 4.758 4.170 0.000 0.000 0.297 28 I C 0.474 176.773 176.117 0.303 0.000 1.011 28 I CA -0.720 60.651 61.300 0.118 0.000 1.107 28 I CB 2.065 39.972 38.000 -0.156 0.000 1.285 28 I HN 0.609 nan 8.210 nan 0.000 0.436 29 R N 4.659 125.287 120.500 0.213 0.000 2.437 29 R HA 0.369 4.709 4.340 0.000 0.000 0.310 29 R C -0.268 176.028 176.300 -0.008 0.000 0.955 29 R CA -0.332 55.802 56.100 0.056 0.000 0.851 29 R CB 1.145 31.350 30.300 -0.158 0.000 1.161 29 R HN 0.662 nan 8.270 nan 0.000 0.446 30 E N 1.657 121.834 120.200 -0.038 0.000 2.558 30 E HA 0.100 4.451 4.350 0.000 0.000 0.205 30 E C -0.853 175.664 176.600 -0.138 0.000 1.006 30 E CA -0.128 56.225 56.400 -0.078 0.000 0.961 30 E CB 1.040 30.717 29.700 -0.039 0.000 1.044 30 E HN 0.649 nan 8.360 nan 0.000 0.465 31 S N -0.654 114.941 115.700 -0.175 0.000 2.597 31 S HA 0.483 4.954 4.470 0.000 0.000 0.274 31 S C -1.271 173.287 174.600 -0.071 0.000 1.132 31 S CA -0.913 57.175 58.200 -0.186 0.000 0.835 31 S CB 0.807 63.969 63.200 -0.064 0.000 1.092 31 S HN -0.054 nan 8.310 nan 0.000 0.457 32 F N 0.901 120.795 119.950 -0.093 0.000 2.541 32 F HA 0.918 5.445 4.527 0.000 0.000 0.331 32 F C 0.704 176.473 175.800 -0.051 0.000 1.057 32 F CA -0.758 57.181 58.000 -0.101 0.000 0.975 32 F CB 1.955 40.910 39.000 -0.075 0.000 1.246 32 F HN 1.088 nan 8.300 nan 0.000 0.484 33 A N 1.165 124.078 122.820 0.155 0.000 2.398 33 A HA 0.831 5.151 4.320 0.000 0.000 0.301 33 A C -1.357 176.241 177.584 0.023 0.000 1.041 33 A CA -0.625 51.458 52.037 0.076 0.000 0.711 33 A CB 1.468 20.508 19.000 0.066 0.000 1.240 33 A HN 0.896 nan 8.150 nan 0.000 0.420 34 V N -0.514 119.399 119.914 -0.001 0.000 3.078 34 V HA 0.727 4.847 4.120 0.000 0.000 0.311 34 V C -1.178 174.878 176.094 -0.063 0.000 1.138 34 V CA -1.218 61.065 62.300 -0.029 0.000 1.007 34 V CB 2.330 34.141 31.823 -0.020 0.000 1.045 34 V HN 0.678 nan 8.190 nan 0.000 0.432 35 N N 2.691 121.355 118.700 -0.060 0.000 2.518 35 N HA 0.572 5.312 4.740 0.000 0.000 0.254 35 N C -0.593 174.894 175.510 -0.038 0.000 0.979 35 N CA -0.269 52.734 53.050 -0.077 0.000 0.930 35 N CB 1.604 40.049 38.487 -0.070 0.000 1.152 35 N HN 0.745 nan 8.380 nan 0.000 0.505 36 L N 1.511 122.711 121.223 -0.037 0.000 2.452 36 L HA 0.366 4.707 4.340 0.000 0.000 0.267 36 L C 0.218 177.099 176.870 0.019 0.000 1.188 36 L CA -0.363 54.474 54.840 -0.004 0.000 0.821 36 L CB 0.499 42.556 42.059 -0.003 0.000 1.102 36 L HN 0.382 nan 8.230 nan 0.000 0.470 37 I N 1.373 121.972 120.570 0.048 0.000 2.497 37 I HA 0.264 4.434 4.170 0.000 0.000 0.284 37 I C -0.831 175.333 176.117 0.077 0.000 1.060 37 I CA -0.094 61.247 61.300 0.067 0.000 1.071 37 I CB 1.592 39.637 38.000 0.074 0.000 1.216 37 I HN 0.525 nan 8.210 nan 0.000 0.442 38 E N 7.912 128.156 120.200 0.074 0.000 2.151 38 E HA 0.542 4.892 4.350 0.000 0.000 0.275 38 E C -0.973 175.663 176.600 0.061 0.000 0.936 38 E CA -0.602 55.840 56.400 0.069 0.000 0.777 38 E CB 2.317 32.054 29.700 0.061 0.000 1.108 38 E HN 0.505 nan 8.360 nan 0.000 0.401 39 I N 2.646 123.243 120.570 0.046 0.000 2.382 39 I HA 0.162 4.332 4.170 0.000 0.000 0.285 39 I C -0.104 176.021 176.117 0.014 0.000 1.007 39 I CA -0.465 60.853 61.300 0.030 0.000 1.142 39 I CB 1.351 39.362 38.000 0.018 0.000 1.289 39 I HN 0.506 nan 8.210 nan 0.000 0.453 40 E N 5.671 125.882 120.200 0.018 0.000 2.197 40 E HA 0.650 5.000 4.350 0.000 0.000 0.281 40 E C -0.599 176.001 176.600 0.000 0.000 0.995 40 E CA -0.546 55.859 56.400 0.008 0.000 0.808 40 E CB 1.478 31.187 29.700 0.015 0.000 1.093 40 E HN 0.698 nan 8.360 nan 0.000 0.394 41 A N 3.348 126.162 122.820 -0.010 0.000 2.271 41 A HA 0.152 4.473 4.320 0.000 0.000 0.288 41 A C 0.440 178.021 177.584 -0.006 0.000 1.094 41 A CA -0.202 51.828 52.037 -0.012 0.000 0.828 41 A CB 0.491 19.479 19.000 -0.020 0.000 1.091 41 A HN 0.886 nan 8.150 nan 0.000 0.493 42 D N -0.158 120.239 120.400 -0.005 0.000 2.392 42 D HA -0.134 4.506 4.640 0.000 0.000 0.228 42 D C 0.540 176.837 176.300 -0.004 0.000 1.003 42 D CA 1.092 55.089 54.000 -0.005 0.000 0.917 42 D CB -0.024 40.772 40.800 -0.007 0.000 0.890 42 D HN 0.581 nan 8.370 nan 0.000 0.532 43 D N -0.956 119.441 120.400 -0.005 0.000 2.349 43 D HA 0.137 4.778 4.640 0.000 0.000 0.214 43 D C 1.624 177.920 176.300 -0.006 0.000 1.063 43 D CA 0.583 54.580 54.000 -0.005 0.000 0.847 43 D CB 0.120 40.917 40.800 -0.005 0.000 0.933 43 D HN 0.301 nan 8.370 nan 0.000 0.513 44 G N 0.084 108.880 108.800 -0.006 0.000 2.254 44 G HA2 -0.253 3.707 3.960 0.000 0.000 0.225 44 G HA3 -0.253 3.707 3.960 0.000 0.000 0.225 44 G C 0.503 175.398 174.900 -0.009 0.000 1.003 44 G CA 0.165 45.261 45.100 -0.006 0.000 0.622 44 G HN 0.435 nan 8.290 nan 0.000 0.507 45 T N 1.381 115.926 114.554 -0.015 0.000 2.928 45 T HA 0.449 4.799 4.350 0.000 0.000 0.305 45 T C 0.144 174.830 174.700 -0.023 0.000 1.035 45 T CA 0.578 62.664 62.100 -0.024 0.000 1.145 45 T CB 2.195 71.044 68.868 -0.032 0.000 0.963 45 T HN 0.741 nan 8.240 nan 0.000 0.545 46 V N 2.415 122.314 119.914 -0.025 0.000 2.531 46 V HA 0.668 4.788 4.120 0.000 0.000 0.301 46 V C 0.620 176.699 176.094 -0.024 0.000 1.034 46 V CA -1.005 61.287 62.300 -0.014 0.000 0.865 46 V CB 2.005 33.832 31.823 0.006 0.000 0.995 46 V HN 1.056 nan 8.190 nan 0.000 0.424 47 G N 4.430 113.220 108.800 -0.016 0.000 2.367 47 G HA2 0.770 4.730 3.960 0.000 0.000 0.314 47 G HA3 0.770 4.730 3.960 0.000 0.000 0.314 47 G C -0.883 174.048 174.900 0.051 0.000 1.130 47 G CA -0.454 44.638 45.100 -0.013 0.000 0.864 47 G HN 0.605 nan 8.290 nan 0.000 0.486 48 I N 1.108 121.745 120.570 0.111 0.000 2.545 48 I HA 0.682 4.852 4.170 0.000 0.000 0.292 48 I C 0.538 176.828 176.117 0.289 0.000 1.040 48 I CA -0.712 60.717 61.300 0.215 0.000 1.068 48 I CB 2.473 40.667 38.000 0.323 0.000 1.251 48 I HN 0.681 nan 8.210 nan 0.000 0.424 49 G N 3.967 112.878 108.800 0.186 0.000 2.921 49 G HA2 0.813 4.773 3.960 0.000 0.000 0.291 49 G HA3 0.813 4.773 3.960 0.000 0.000 0.291 49 G C -1.762 173.188 174.900 0.084 0.000 1.370 49 G CA -0.437 44.756 45.100 0.156 0.000 0.847 49 G HN 0.696 nan 8.290 nan 0.000 0.532 50 E N -2.250 117.983 120.200 0.055 0.000 2.430 50 E HA 0.611 4.962 4.350 0.000 0.000 0.279 50 E C -1.692 174.916 176.600 0.014 0.000 1.003 50 E CA -0.880 55.531 56.400 0.019 0.000 0.801 50 E CB 1.684 31.376 29.700 -0.013 0.000 1.313 50 E HN 0.518 nan 8.360 nan 0.000 0.459 51 C N 1.091 120.391 119.300 -0.001 0.000 2.707 51 C HA 0.678 5.138 4.460 0.000 0.000 0.313 51 C C 0.182 175.161 174.990 -0.018 0.000 1.209 51 C CA -0.323 58.693 59.018 -0.003 0.000 1.635 51 C CB 1.608 29.350 27.740 0.004 0.000 2.206 51 C HN 0.840 nan 8.230 nan 0.000 0.485 52 T N -0.387 114.156 114.554 -0.017 0.000 2.828 52 T HA 0.371 4.722 4.350 0.000 0.000 0.290 52 T C 0.774 175.473 174.700 -0.002 0.000 1.019 52 T CA -0.118 61.969 62.100 -0.021 0.000 1.031 52 T CB 0.782 69.642 68.868 -0.013 0.000 1.001 52 T HN 0.996 nan 8.240 nan 0.000 0.531 53 V N -2.607 117.308 119.914 0.001 0.000 3.645 53 V HA 0.599 4.719 4.120 0.000 0.000 0.275 53 V C 1.148 177.261 176.094 0.032 0.000 1.356 53 V CA -0.041 62.266 62.300 0.012 0.000 1.051 53 V CB -1.096 30.730 31.823 0.005 0.000 0.828 53 V HN 1.151 nan 8.190 nan 0.000 0.441 54 A N 2.908 125.752 122.820 0.039 0.000 2.520 54 A HA 0.436 4.756 4.320 0.000 0.000 0.235 54 A C -0.516 177.107 177.584 0.065 0.000 1.065 54 A CA 0.004 52.074 52.037 0.055 0.000 0.764 54 A CB -0.292 18.751 19.000 0.072 0.000 1.002 54 A HN 0.483 nan 8.150 nan 0.000 0.502 55 P HA 0.116 nan 4.420 nan 0.000 0.255 55 P C -0.524 176.808 177.300 0.053 0.000 1.248 55 P CA 0.807 63.943 63.100 0.060 0.000 0.807 55 P CB 0.109 31.844 31.700 0.059 0.000 1.150 56 D N -0.770 119.662 120.400 0.053 0.000 2.738 56 D HA 0.043 4.683 4.640 0.000 0.000 0.218 56 D C 0.905 177.242 176.300 0.062 0.000 1.345 56 D CA -0.423 53.611 54.000 0.058 0.000 0.943 56 D CB 1.152 41.984 40.800 0.054 0.000 1.514 56 D HN -0.283 nan 8.370 nan 0.000 0.585 57 Q N 1.719 121.565 119.800 0.077 0.000 2.077 57 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 57 Q C 1.000 177.042 176.000 0.070 0.000 0.989 57 Q CA 2.369 58.212 55.803 0.067 0.000 0.853 57 Q CB 0.130 28.931 28.738 0.105 0.000 0.907 57 Q HN 0.612 nan 8.270 nan 0.000 0.418 58 T N -0.340 114.301 114.554 0.145 0.000 2.652 58 T HA -0.141 4.210 4.350 0.000 0.000 0.267 58 T C 1.622 176.368 174.700 0.076 0.000 1.039 58 T CA 1.315 63.505 62.100 0.150 0.000 1.153 58 T CB -0.794 68.171 68.868 0.162 0.000 0.863 58 T HN 0.615 nan 8.240 nan 0.000 0.428 59 G N 1.391 110.229 108.800 0.063 0.000 2.418 59 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 59 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 59 G C 1.836 176.759 174.900 0.038 0.000 1.158 59 G CA 1.622 46.749 45.100 0.045 0.000 0.771 59 G HN 0.622 nan 8.290 nan 0.000 0.545 60 T N -1.330 113.247 114.554 0.037 0.000 3.023 60 T HA 0.351 4.701 4.350 0.000 0.000 0.266 60 T C 2.453 177.166 174.700 0.021 0.000 1.093 60 T CA 1.395 63.514 62.100 0.031 0.000 1.129 60 T CB -0.048 68.839 68.868 0.031 0.000 0.899 60 T HN 0.284 nan 8.240 nan 0.000 0.491 61 A N 1.619 124.445 122.820 0.010 0.000 1.929 61 A HA 0.513 4.833 4.320 0.000 0.000 0.216 61 A C 2.768 180.378 177.584 0.043 0.000 1.176 61 A CA 1.331 53.365 52.037 -0.005 0.000 0.628 61 A CB -1.250 17.708 19.000 -0.070 0.000 0.816 61 A HN 0.692 nan 8.150 nan 0.000 0.444 62 A N -0.103 122.747 122.820 0.049 0.000 1.969 62 A HA -0.022 4.298 4.320 0.000 0.000 0.218 62 A C 2.072 179.710 177.584 0.089 0.000 1.169 62 A CA 1.396 53.482 52.037 0.083 0.000 0.635 62 A CB -0.533 18.502 19.000 0.058 0.000 0.810 62 A HN 0.492 nan 8.150 nan 0.000 0.445 63 I N -0.922 119.676 120.570 0.048 0.000 2.286 63 I HA -0.186 3.984 4.170 0.000 0.000 0.245 63 I C 2.398 178.529 176.117 0.024 0.000 1.104 63 I CA 0.976 62.288 61.300 0.019 0.000 1.397 63 I CB -0.230 37.776 38.000 0.012 0.000 1.072 63 I HN 0.394 nan 8.210 nan 0.000 0.417 64 L N 0.306 121.552 121.223 0.039 0.000 2.046 64 L HA -0.277 4.063 4.340 0.000 0.000 0.208 64 L C 2.481 179.403 176.870 0.086 0.000 1.077 64 L CA 1.989 56.852 54.840 0.038 0.000 0.747 64 L CB -1.006 41.077 42.059 0.040 0.000 0.896 64 L HN 0.221 nan 8.230 nan 0.000 0.432 65 Y N 0.604 120.899 120.300 -0.009 0.000 2.145 65 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 65 Y C 2.934 178.834 175.900 -0.000 0.000 1.145 65 Y CA 2.273 60.370 58.100 -0.004 0.000 1.148 65 Y CB -0.387 38.066 38.460 -0.011 0.000 0.981 65 Y HN 0.276 nan 8.280 nan 0.000 0.507 66 R N -0.467 120.003 120.500 -0.050 0.000 2.091 66 R HA -0.184 4.156 4.340 0.000 0.000 0.238 66 R C 1.904 178.162 176.300 -0.071 0.000 1.136 66 R CA 1.874 57.896 56.100 -0.131 0.000 0.959 66 R CB -0.456 29.826 30.300 -0.031 0.000 0.856 66 R HN 0.377 nan 8.270 nan 0.000 0.437 67 L N 0.506 121.745 121.223 0.027 0.000 2.072 67 L HA 0.015 4.355 4.340 0.000 0.000 0.205 67 L C 2.509 179.472 176.870 0.155 0.000 1.079 67 L CA 1.972 56.912 54.840 0.166 0.000 0.752 67 L CB -0.857 41.235 42.059 0.055 0.000 0.906 67 L HN 0.301 nan 8.230 nan 0.000 0.436 68 A N -0.858 121.982 122.820 0.032 0.000 1.972 68 A HA -0.229 4.091 4.320 0.000 0.000 0.219 68 A C 2.300 179.851 177.584 -0.055 0.000 1.169 68 A CA 1.562 53.610 52.037 0.019 0.000 0.635 68 A CB -0.442 18.567 19.000 0.017 0.000 0.810 68 A HN 0.381 nan 8.150 nan 0.000 0.446 69 K N -0.936 119.324 120.400 -0.232 0.000 2.211 69 K HA -0.160 4.161 4.320 0.000 0.000 0.204 69 K C 1.725 178.233 176.600 -0.153 0.000 1.047 69 K CA 1.251 57.367 56.287 -0.285 0.000 0.935 69 K CB -0.324 31.885 32.500 -0.485 0.000 0.728 69 K HN 0.602 nan 8.250 nan 0.000 0.452 70 H N 0.623 119.672 119.070 -0.036 0.000 2.489 70 H HA -0.073 4.483 4.556 0.000 0.000 0.293 70 H C 1.957 177.302 175.328 0.029 0.000 1.066 70 H CA 1.012 57.064 56.048 0.007 0.000 1.305 70 H CB 0.036 29.803 29.762 0.008 0.000 1.386 70 H HN 0.187 nan 8.280 nan 0.000 0.551 71 L N 0.384 121.692 121.223 0.142 0.000 2.240 71 L HA -0.028 4.312 4.340 0.000 0.000 0.211 71 L C 0.845 177.861 176.870 0.244 0.000 1.106 71 L CA 0.026 54.952 54.840 0.144 0.000 0.793 71 L CB -0.060 42.049 42.059 0.083 0.000 0.927 71 L HN -0.105 nan 8.230 nan 0.000 0.446 72 V N 1.490 121.492 119.914 0.146 0.000 2.584 72 V HA 0.091 4.212 4.120 0.000 0.000 0.303 72 V C 1.376 177.513 176.094 0.071 0.000 1.035 72 V CA 1.335 63.686 62.300 0.085 0.000 1.172 72 V CB 0.018 31.854 31.823 0.022 0.000 0.896 72 V HN 0.666 nan 8.190 nan 0.000 0.486 73 G N 3.579 112.363 108.800 -0.026 0.000 2.194 73 G HA2 -0.196 3.765 3.960 0.000 0.000 0.236 73 G HA3 -0.196 3.765 3.960 0.000 0.000 0.236 73 G C -0.073 174.622 174.900 -0.342 0.000 0.987 73 G CA 0.268 45.253 45.100 -0.193 0.000 0.635 73 G HN 0.855 nan 8.290 nan 0.000 0.520 74 H N 0.092 119.165 119.070 0.004 0.000 2.676 74 H HA 0.755 5.312 4.556 0.000 0.000 0.352 74 H C 0.431 175.757 175.328 -0.004 0.000 1.193 74 H CA 0.065 56.115 56.048 0.004 0.000 1.243 74 H CB 1.403 31.170 29.762 0.009 0.000 1.751 74 H HN 0.197 nan 8.280 nan 0.000 0.567 75 S N 0.756 116.537 115.700 0.134 0.000 2.548 75 S HA 0.096 4.567 4.470 0.000 0.000 0.277 75 S C -1.662 172.943 174.600 0.009 0.000 1.315 75 S CA -1.279 56.969 58.200 0.080 0.000 1.050 75 S CB 0.408 63.672 63.200 0.106 0.000 0.918 75 S HN 0.454 nan 8.310 nan 0.000 0.497 76 P HA -0.020 nan 4.420 nan 0.000 0.220 76 P C 0.109 177.159 177.300 -0.417 0.000 1.148 76 P CA 1.134 64.073 63.100 -0.270 0.000 0.803 76 P CB -0.000 31.483 31.700 -0.362 0.000 0.782 77 H N -1.679 117.287 119.070 -0.174 0.000 2.556 77 H HA 0.049 4.605 4.556 0.000 0.000 0.268 77 H C 0.388 175.617 175.328 -0.165 0.000 0.996 77 H CA 0.635 56.561 56.048 -0.204 0.000 1.157 77 H CB -0.475 29.212 29.762 -0.125 0.000 1.355 77 H HN 0.080 nan 8.280 nan 0.000 0.597 78 D N -0.381 119.986 120.400 -0.055 0.000 2.501 78 D HA -0.008 4.632 4.640 0.000 0.000 0.226 78 D C 1.807 178.057 176.300 -0.083 0.000 1.198 78 D CA -0.017 53.960 54.000 -0.038 0.000 0.830 78 D CB 0.239 41.044 40.800 0.008 0.000 1.014 78 D HN 0.191 nan 8.370 nan 0.000 0.496 79 V N 1.169 120.985 119.914 -0.164 0.000 2.278 79 V HA -0.359 3.761 4.120 0.000 0.000 0.251 79 V C 2.119 178.167 176.094 -0.078 0.000 1.062 79 V CA 2.658 64.865 62.300 -0.155 0.000 1.038 79 V CB -0.254 31.392 31.823 -0.295 0.000 0.646 79 V HN 0.268 nan 8.190 nan 0.000 0.447 80 A N 1.093 123.893 122.820 -0.033 0.000 1.845 80 A HA -0.084 4.236 4.320 0.000 0.000 0.215 80 A C 0.845 178.403 177.584 -0.043 0.000 1.195 80 A CA 2.028 54.060 52.037 -0.008 0.000 0.616 80 A CB -2.082 16.944 19.000 0.044 0.000 0.832 80 A HN 0.668 nan 8.150 nan 0.000 0.443 81 P HA -0.074 nan 4.420 nan 0.000 0.219 81 P C 1.583 178.849 177.300 -0.056 0.000 1.150 81 P CA 0.828 63.910 63.100 -0.030 0.000 0.814 81 P CB -0.151 31.542 31.700 -0.013 0.000 0.787 82 L N -0.648 120.528 121.223 -0.078 0.000 2.017 82 L HA -0.133 4.207 4.340 0.000 0.000 0.208 82 L C 2.841 179.651 176.870 -0.101 0.000 1.073 82 L CA 1.388 56.163 54.840 -0.108 0.000 0.745 82 L CB -0.775 41.215 42.059 -0.115 0.000 0.894 82 L HN -0.151 nan 8.230 nan 0.000 0.432 83 I N -0.326 120.157 120.570 -0.145 0.000 2.315 83 I HA -0.259 3.912 4.170 0.000 0.000 0.248 83 I C 2.751 178.663 176.117 -0.342 0.000 1.117 83 I CA 1.020 62.117 61.300 -0.340 0.000 1.404 83 I CB -0.394 37.317 38.000 -0.481 0.000 1.071 83 I HN 0.209 nan 8.210 nan 0.000 0.419 84 A N 0.656 123.377 122.820 -0.166 0.000 1.933 84 A HA -0.217 4.103 4.320 0.000 0.000 0.218 84 A C 2.465 180.101 177.584 0.087 0.000 1.175 84 A CA 1.327 53.349 52.037 -0.024 0.000 0.628 84 A CB -0.508 18.494 19.000 0.003 0.000 0.814 84 A HN 0.267 nan 8.150 nan 0.000 0.444 85 R N 0.099 120.617 120.500 0.029 0.000 2.073 85 R HA -0.015 4.325 4.340 0.000 0.000 0.229 85 R C 1.886 178.209 176.300 0.038 0.000 1.120 85 R CA 1.564 57.685 56.100 0.036 0.000 0.967 85 R CB -0.512 29.766 30.300 -0.036 0.000 0.862 85 R HN 0.580 nan 8.270 nan 0.000 0.436 86 I N 0.468 121.058 120.570 0.034 0.000 2.226 86 I HA -0.274 3.896 4.170 0.000 0.000 0.245 86 I C 2.282 178.644 176.117 0.409 0.000 1.100 86 I CA 1.012 62.366 61.300 0.090 0.000 1.374 86 I CB -0.418 37.721 38.000 0.232 0.000 1.057 86 I HN 0.078 nan 8.210 nan 0.000 0.413 87 F N 1.308 121.440 119.950 0.304 0.000 2.075 87 F HA -0.274 4.253 4.527 0.000 0.000 0.297 87 F C 2.629 178.664 175.800 0.391 0.000 1.113 87 F CA 2.083 60.352 58.000 0.449 0.000 1.218 87 F CB -0.902 38.171 39.000 0.122 0.000 0.984 87 F HN 0.102 nan 8.300 nan 0.000 0.472 88 H N -0.885 118.219 119.070 0.057 0.000 2.353 88 H HA -0.191 4.366 4.556 0.000 0.000 0.300 88 H C 2.421 177.717 175.328 -0.053 0.000 1.090 88 H CA 1.481 57.467 56.048 -0.103 0.000 1.327 88 H CB -0.061 29.674 29.762 -0.045 0.000 1.383 88 H HN 0.459 nan 8.280 nan 0.000 0.508 89 Q N -0.064 119.767 119.800 0.053 0.000 2.049 89 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 89 Q C 1.723 177.782 176.000 0.099 0.000 0.971 89 Q CA 1.225 57.004 55.803 -0.040 0.000 0.833 89 Q CB 0.372 29.046 28.738 -0.106 0.000 0.896 89 Q HN 0.525 nan 8.270 nan 0.000 0.434 90 E N -1.134 119.151 120.200 0.142 0.000 2.400 90 E HA -0.039 4.311 4.350 0.000 0.000 0.195 90 E C 0.817 177.415 176.600 -0.004 0.000 1.012 90 E CA 0.555 56.995 56.400 0.066 0.000 0.875 90 E CB 0.379 30.032 29.700 -0.077 0.000 0.859 90 E HN 0.451 nan 8.360 nan 0.000 0.498 91 Y N -0.287 120.107 120.300 0.157 0.000 2.740 91 Y HA 0.150 4.700 4.550 0.000 0.000 0.257 91 Y C 2.256 178.140 175.900 -0.025 0.000 1.064 91 Y CA -0.100 58.039 58.100 0.066 0.000 1.351 91 Y CB -0.271 38.195 38.460 0.010 0.000 1.439 91 Y HN -0.186 nan 8.280 nan 0.000 0.488 92 L N -0.179 121.015 121.223 -0.048 0.000 2.042 92 L HA -0.157 4.184 4.340 0.000 0.000 0.210 92 L C 2.362 179.233 176.870 0.001 0.000 1.076 92 L CA 1.639 56.413 54.840 -0.109 0.000 0.749 92 L CB -1.098 40.801 42.059 -0.267 0.000 0.893 92 L HN 0.424 nan 8.230 nan 0.000 0.432 93 G N -1.754 107.047 108.800 0.003 0.000 2.625 93 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 93 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 93 G C 1.148 175.821 174.900 -0.379 0.000 1.132 93 G CA 0.230 45.218 45.100 -0.187 0.000 0.782 93 G HN 0.483 nan 8.290 nan 0.000 0.538 94 H N -0.781 118.290 119.070 0.002 0.000 2.755 94 H HA 0.224 4.781 4.556 0.000 0.000 0.273 94 H C 1.996 177.326 175.328 0.005 0.000 1.055 94 H CA 0.391 56.437 56.048 -0.003 0.000 1.191 94 H CB 0.850 30.603 29.762 -0.015 0.000 1.536 94 H HN 0.383 nan 8.280 nan 0.000 0.529 95 G N 1.258 110.100 108.800 0.070 0.000 2.176 95 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 95 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 95 G C 0.603 175.542 174.900 0.065 0.000 0.979 95 G CA 0.187 45.315 45.100 0.047 0.000 0.641 95 G HN 0.578 nan 8.290 nan 0.000 0.530 96 A N 0.630 123.516 122.820 0.110 0.000 2.923 96 A HA 0.569 4.889 4.320 0.000 0.000 0.306 96 A C 0.616 178.284 177.584 0.140 0.000 1.542 96 A CA -0.297 51.826 52.037 0.142 0.000 1.225 96 A CB -0.357 18.767 19.000 0.206 0.000 1.147 96 A HN 0.420 nan 8.150 nan 0.000 0.542 97 N N 2.796 121.540 118.700 0.074 0.000 3.254 97 N HA 0.193 4.934 4.740 0.000 0.000 0.308 97 N C 0.108 175.690 175.510 0.121 0.000 1.281 97 N CA 0.084 53.169 53.050 0.058 0.000 1.212 97 N CB 0.059 38.555 38.487 0.015 0.000 1.478 97 N HN 0.804 nan 8.380 nan 0.000 0.548 101 A N 1.541 124.404 122.820 0.072 0.000 1.902 101 A HA 0.020 4.340 4.320 0.000 0.000 0.217 101 A C 2.180 179.776 177.584 0.020 0.000 1.181 101 A CA 2.065 54.149 52.037 0.078 0.000 0.623 101 A CB -0.508 18.559 19.000 0.112 0.000 0.818 101 A HN 0.394 nan 8.150 nan 0.000 0.443 102 A N 0.328 123.077 122.820 -0.118 0.000 1.902 102 A HA -0.193 4.127 4.320 0.000 0.000 0.217 102 A C 1.885 179.422 177.584 -0.078 0.000 1.181 102 A CA 1.771 53.627 52.037 -0.302 0.000 0.623 102 A CB -0.673 17.978 19.000 -0.583 0.000 0.818 102 A HN 0.524 nan 8.150 nan 0.000 0.443 103 N N -0.192 118.508 118.700 -0.000 0.000 2.137 103 N HA -0.223 4.517 4.740 0.000 0.000 0.190 103 N C 1.809 177.368 175.510 0.082 0.000 1.017 103 N CA 1.575 54.672 53.050 0.079 0.000 0.859 103 N CB -0.503 38.025 38.487 0.069 0.000 1.002 103 N HN 0.766 nan 8.380 nan 0.000 0.428 104 Q N -0.041 119.798 119.800 0.066 0.000 2.096 104 Q HA -0.120 4.221 4.340 0.000 0.000 0.204 104 Q C 1.487 177.500 176.000 0.022 0.000 0.982 104 Q CA 1.131 56.970 55.803 0.060 0.000 0.850 104 Q CB 0.135 28.921 28.738 0.080 0.000 0.901 104 Q HN 0.260 nan 8.270 nan 0.000 0.422 105 I N -0.431 120.115 120.570 -0.041 0.000 2.339 105 I HA -0.133 4.037 4.170 0.000 0.000 0.245 105 I C 1.865 177.935 176.117 -0.079 0.000 1.096 105 I CA 0.876 62.114 61.300 -0.102 0.000 1.408 105 I CB -1.315 36.560 38.000 -0.209 0.000 1.092 105 I HN 0.156 nan 8.210 nan 0.000 0.423 106 F N 1.497 121.474 119.950 0.045 0.000 2.333 106 F HA -0.128 4.399 4.527 0.000 0.000 0.300 106 F C 2.916 178.737 175.800 0.035 0.000 1.083 106 F CA 1.141 59.160 58.000 0.033 0.000 1.395 106 F CB -1.059 37.930 39.000 -0.019 0.000 1.056 106 F HN 0.034 nan 8.300 nan 0.000 0.529 107 S N 0.108 115.915 115.700 0.179 0.000 2.359 107 S HA -0.148 4.322 4.470 0.000 0.000 0.224 107 S C 2.519 177.190 174.600 0.119 0.000 1.035 107 S CA 1.634 59.906 58.200 0.120 0.000 1.018 107 S CB -0.864 62.374 63.200 0.063 0.000 0.876 107 S HN 0.412 nan 8.310 nan 0.000 0.448 108 G N 1.131 109.990 108.800 0.099 0.000 2.408 108 G HA2 -0.042 3.918 3.960 0.000 0.000 0.217 108 G HA3 -0.042 3.918 3.960 0.000 0.000 0.217 108 G C 1.442 176.415 174.900 0.123 0.000 1.150 108 G CA 0.769 45.926 45.100 0.095 0.000 0.776 108 G HN 0.567 nan 8.290 nan 0.000 0.542 109 I N 0.702 121.359 120.570 0.144 0.000 2.179 109 I HA -0.065 4.105 4.170 0.000 0.000 0.242 109 I C 1.621 177.830 176.117 0.154 0.000 1.088 109 I CA 0.545 61.939 61.300 0.157 0.000 1.357 109 I CB -0.266 37.874 38.000 0.232 0.000 1.051 109 I HN 0.155 nan 8.210 nan 0.000 0.409 115 D N 1.126 121.587 120.400 0.102 0.000 2.117 115 D HA -0.159 4.481 4.640 0.000 0.000 0.197 115 D C 2.011 178.265 176.300 -0.076 0.000 0.987 115 D CA 1.730 55.720 54.000 -0.017 0.000 0.829 115 D CB 0.007 40.792 40.800 -0.025 0.000 0.961 115 D HN 0.007 nan 8.370 nan 0.000 0.460 116 L N 0.600 121.771 121.223 -0.087 0.000 2.017 116 L HA -0.115 4.225 4.340 0.000 0.000 0.208 116 L C 2.158 178.934 176.870 -0.156 0.000 1.073 116 L CA 1.759 56.526 54.840 -0.121 0.000 0.745 116 L CB -0.852 41.125 42.059 -0.136 0.000 0.894 116 L HN 0.127 nan 8.230 nan 0.000 0.432 117 Q N -0.788 118.879 119.800 -0.222 0.000 2.084 117 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 117 Q C 2.072 178.028 176.000 -0.073 0.000 0.978 117 Q CA 1.385 57.041 55.803 -0.246 0.000 0.844 117 Q CB -0.548 27.979 28.738 -0.350 0.000 0.898 117 Q HN 0.705 nan 8.270 nan 0.000 0.426 118 G N 1.387 110.163 108.800 -0.040 0.000 2.421 118 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 118 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 118 G C 1.301 176.164 174.900 -0.061 0.000 1.171 118 G CA 0.698 45.773 45.100 -0.042 0.000 0.775 118 G HN 0.199 nan 8.290 nan 0.000 0.543 119 K N -0.100 120.252 120.400 -0.081 0.000 2.057 119 K HA 0.076 4.396 4.320 0.000 0.000 0.207 119 K C 2.517 179.088 176.600 -0.048 0.000 1.049 119 K CA 0.774 57.016 56.287 -0.076 0.000 0.931 119 K CB -0.302 32.143 32.500 -0.092 0.000 0.714 119 K HN 0.249 nan 8.250 nan 0.000 0.440 120 L N 0.242 121.439 121.223 -0.042 0.000 2.083 120 L HA -0.164 4.176 4.340 0.000 0.000 0.209 120 L C 2.359 179.235 176.870 0.010 0.000 1.083 120 L CA 1.159 55.992 54.840 -0.011 0.000 0.752 120 L CB -0.393 41.669 42.059 0.005 0.000 0.899 120 L HN 0.207 nan 8.230 nan 0.000 0.433 121 A N -0.643 122.185 122.820 0.014 0.000 2.218 121 A HA 0.283 4.604 4.320 0.000 0.000 0.209 121 A C 1.636 179.217 177.584 -0.004 0.000 1.168 121 A CA 0.628 52.676 52.037 0.020 0.000 0.804 121 A CB -0.330 18.694 19.000 0.041 0.000 0.834 121 A HN 0.484 nan 8.150 nan 0.000 0.482 122 G N -0.732 108.056 108.800 -0.019 0.000 2.246 122 G HA2 -0.201 3.759 3.960 0.000 0.000 0.273 122 G HA3 -0.201 3.759 3.960 0.000 0.000 0.273 122 G C -0.189 174.692 174.900 -0.032 0.000 1.055 122 G CA 0.693 45.778 45.100 -0.027 0.000 0.851 122 G HN 0.532 nan 8.290 nan 0.000 0.500 123 L N -0.896 120.299 121.223 -0.046 0.000 2.393 123 L HA 0.561 4.901 4.340 0.000 0.000 0.260 123 L C -2.390 174.408 176.870 -0.119 0.000 1.002 123 L CA -2.723 52.076 54.840 -0.070 0.000 0.818 123 L CB 2.679 44.703 42.059 -0.058 0.000 1.369 123 L HN -0.142 nan 8.230 nan 0.000 0.412 124 P HA 0.100 nan 4.420 nan 0.000 0.275 124 P C 0.832 177.896 177.300 -0.393 0.000 1.228 124 P CA -0.397 62.536 63.100 -0.277 0.000 0.786 124 P CB 1.008 32.546 31.700 -0.270 0.000 0.927 125 V N 2.411 122.035 119.914 -0.483 0.000 2.380 125 V HA -0.303 3.817 4.120 0.000 0.000 0.251 125 V C 2.145 178.142 176.094 -0.161 0.000 1.063 125 V CA 2.664 64.798 62.300 -0.276 0.000 1.055 125 V CB -1.858 29.796 31.823 -0.282 0.000 0.657 125 V HN 0.776 nan 8.190 nan 0.000 0.455 126 H N -0.284 118.784 119.070 -0.002 0.000 2.489 126 H HA -0.106 4.451 4.556 0.000 0.000 0.293 126 H C 1.898 177.228 175.328 0.004 0.000 1.066 126 H CA 1.405 57.481 56.048 0.048 0.000 1.305 126 H CB -0.437 29.415 29.762 0.149 0.000 1.386 126 H HN 0.456 nan 8.280 nan 0.000 0.551 127 Q N 0.135 119.732 119.800 -0.337 0.000 2.365 127 Q HA 0.187 4.528 4.340 0.000 0.000 0.203 127 Q C 1.082 177.040 176.000 -0.070 0.000 0.929 127 Q CA 0.030 55.736 55.803 -0.161 0.000 0.948 127 Q CB 0.440 29.053 28.738 -0.208 0.000 1.043 127 Q HN 0.581 nan 8.270 nan 0.000 0.505 128 L N -0.589 120.603 121.223 -0.050 0.000 2.590 128 L HA 0.125 4.465 4.340 0.000 0.000 0.227 128 L C 1.190 178.065 176.870 0.009 0.000 1.099 128 L CA 0.292 55.159 54.840 0.044 0.000 0.872 128 L CB 0.457 42.614 42.059 0.163 0.000 1.088 128 L HN 0.200 nan 8.230 nan 0.000 0.479 129 L N -0.878 120.309 121.223 -0.060 0.000 2.728 129 L HA 0.391 4.731 4.340 0.000 0.000 0.238 129 L C 1.225 178.079 176.870 -0.026 0.000 1.143 129 L CA 0.491 55.273 54.840 -0.097 0.000 0.937 129 L CB 0.479 42.440 42.059 -0.164 0.000 1.225 129 L HN 0.319 nan 8.230 nan 0.000 0.507 130 G N -0.693 108.103 108.800 -0.007 0.000 2.255 130 G HA2 0.029 3.989 3.960 0.000 0.000 0.196 130 G HA3 0.029 3.989 3.960 0.000 0.000 0.196 130 G C 0.508 175.386 174.900 -0.036 0.000 0.998 130 G CA -0.283 44.815 45.100 -0.003 0.000 0.656 130 G HN 0.787 nan 8.290 nan 0.000 0.490 131 G N -0.894 107.898 108.800 -0.013 0.000 2.515 131 G HA2 0.522 4.482 3.960 0.000 0.000 0.686 131 G HA3 0.522 4.482 3.960 0.000 0.000 0.686 131 G C -0.043 174.822 174.900 -0.059 0.000 1.274 131 G CA 0.787 45.879 45.100 -0.013 0.000 0.874 131 G HN 2.084 nan 8.290 nan 0.000 0.631 132 A N 0.181 122.993 122.820 -0.015 0.000 2.363 132 A HA 0.687 5.007 4.320 0.000 0.000 0.270 132 A C 0.730 178.170 177.584 -0.240 0.000 1.121 132 A CA -0.141 51.819 52.037 -0.129 0.000 0.800 132 A CB 0.313 19.187 19.000 -0.210 0.000 1.052 132 A HN 0.892 nan 8.150 nan 0.000 0.493 133 H N 1.837 120.861 119.070 -0.076 0.000 2.529 133 H HA 0.135 4.691 4.556 0.000 0.000 0.277 133 H C 0.222 175.504 175.328 -0.076 0.000 1.004 133 H CA 0.679 56.689 56.048 -0.064 0.000 1.167 133 H CB 0.181 29.906 29.762 -0.061 0.000 1.445 133 H HN 0.774 nan 8.280 nan 0.000 0.554 134 R N -1.012 119.470 120.500 -0.030 0.000 2.690 134 R HA 0.266 4.607 4.340 0.000 0.000 0.269 134 R C -0.330 175.905 176.300 -0.109 0.000 1.037 134 R CA -0.861 55.203 56.100 -0.060 0.000 0.877 134 R CB 1.101 31.376 30.300 -0.042 0.000 1.255 134 R HN -0.294 nan 8.270 nan 0.000 0.467 135 K N -0.172 120.159 120.400 -0.116 0.000 2.365 135 K HA 0.279 4.600 4.320 0.000 0.000 0.197 135 K C 0.179 176.712 176.600 -0.112 0.000 1.042 135 K CA 1.005 57.222 56.287 -0.117 0.000 0.987 135 K CB 0.611 33.036 32.500 -0.125 0.000 0.779 135 K HN 0.647 nan 8.250 nan 0.000 0.484 136 A N -0.012 122.746 122.820 -0.103 0.000 2.612 136 A HA 0.522 4.843 4.320 0.000 0.000 0.293 136 A C -1.214 176.430 177.584 0.099 0.000 1.075 136 A CA -0.688 51.352 52.037 0.005 0.000 0.680 136 A CB 1.455 20.486 19.000 0.052 0.000 1.279 136 A HN -0.138 nan 8.150 nan 0.000 0.411 137 V N 1.132 121.079 119.914 0.055 0.000 2.427 137 V HA 0.630 4.750 4.120 0.000 0.000 0.286 137 V C 0.999 177.005 176.094 -0.146 0.000 1.034 137 V CA 0.138 62.342 62.300 -0.160 0.000 0.893 137 V CB 1.489 33.022 31.823 -0.484 0.000 0.982 137 V HN 1.257 nan 8.190 nan 0.000 0.452 138 G N 3.333 111.884 108.800 -0.415 0.000 2.377 138 G HA2 0.565 4.525 3.960 0.000 0.000 0.299 138 G HA3 0.565 4.525 3.960 0.000 0.000 0.299 138 G C -1.378 173.011 174.900 -0.852 0.000 1.150 138 G CA -0.095 44.492 45.100 -0.854 0.000 0.847 138 G HN 0.515 nan 8.290 nan 0.000 0.501 139 Y N 0.408 120.484 120.300 -0.374 0.000 2.602 139 Y HA 0.583 5.134 4.550 0.000 0.000 0.342 139 Y C 0.296 176.147 175.900 -0.083 0.000 1.029 139 Y CA -1.062 56.906 58.100 -0.220 0.000 1.080 139 Y CB 1.849 40.255 38.460 -0.089 0.000 1.284 139 Y HN 0.633 nan 8.280 nan 0.000 0.485 140 F N -0.175 119.787 119.950 0.019 0.000 2.291 140 F HA 0.471 4.998 4.527 0.000 0.000 0.305 140 F C -1.140 174.702 175.800 0.069 0.000 1.171 140 F CA -2.538 55.454 58.000 -0.013 0.000 1.090 140 F CB -0.232 38.761 39.000 -0.013 0.000 1.436 140 F HN 0.418 nan 8.300 nan 0.000 0.509 141 Y N 1.428 121.718 120.300 -0.018 0.000 2.388 141 Y HA 0.396 4.946 4.550 0.000 0.000 0.328 141 Y C -1.207 174.526 175.900 -0.279 0.000 0.963 141 Y CA -2.197 55.826 58.100 -0.128 0.000 1.240 141 Y CB 0.388 38.682 38.460 -0.275 0.000 1.118 141 Y HN 0.512 nan 8.280 nan 0.000 0.484 142 F N 7.637 127.044 119.950 -0.904 0.000 2.512 142 F HA 0.266 4.794 4.527 0.000 0.000 0.350 142 F C -0.508 174.937 175.800 -0.591 0.000 1.212 142 F CA -0.403 57.102 58.000 -0.825 0.000 1.099 142 F CB -0.189 38.496 39.000 -0.525 0.000 1.238 142 F HN 0.438 nan 8.300 nan 0.000 0.600 143 L N 5.482 126.336 121.223 -0.614 0.000 2.461 143 L HA 0.120 4.460 4.340 0.000 0.000 0.272 143 L C 0.176 176.709 176.870 -0.561 0.000 1.197 143 L CA -0.037 54.536 54.840 -0.446 0.000 0.836 143 L CB 0.327 42.277 42.059 -0.182 0.000 1.105 143 L HN 0.446 nan 8.230 nan 0.000 0.477 144 Q N 1.564 121.160 119.800 -0.340 0.000 2.397 144 Q HA 0.778 5.119 4.340 0.000 0.000 0.275 144 Q C -0.389 175.491 176.000 -0.200 0.000 1.090 144 Q CA -0.575 55.057 55.803 -0.285 0.000 0.809 144 Q CB 2.554 31.188 28.738 -0.175 0.000 1.362 144 Q HN 0.811 nan 8.270 nan 0.000 0.431 145 G N 1.043 109.714 108.800 -0.216 0.000 2.312 145 G HA2 0.047 4.007 3.960 0.000 0.000 0.347 145 G HA3 0.047 4.007 3.960 0.000 0.000 0.347 145 G C -0.470 174.284 174.900 -0.244 0.000 1.564 145 G CA -0.502 44.477 45.100 -0.202 0.000 0.981 145 G HN 0.390 nan 8.290 nan 0.000 0.678 146 E N -0.788 119.257 120.200 -0.258 0.000 2.465 146 E HA 0.147 4.497 4.350 0.000 0.000 0.209 146 E C 1.436 177.934 176.600 -0.171 0.000 0.951 146 E CA 1.265 57.512 56.400 -0.256 0.000 0.997 146 E CB 1.106 30.593 29.700 -0.355 0.000 1.025 146 E HN 0.891 nan 8.360 nan 0.000 0.500 147 T N -2.888 111.579 114.554 -0.145 0.000 2.932 147 T HA 0.654 5.005 4.350 0.000 0.000 0.289 147 T C 1.231 175.867 174.700 -0.107 0.000 1.039 147 T CA -0.163 61.871 62.100 -0.110 0.000 1.024 147 T CB 2.179 70.993 68.868 -0.091 0.000 1.090 147 T HN -0.108 nan 8.240 nan 0.000 0.496 148 A N 0.566 123.328 122.820 -0.096 0.000 1.908 148 A HA -0.102 4.218 4.320 0.000 0.000 0.218 148 A C 2.209 179.738 177.584 -0.092 0.000 1.181 148 A CA 2.114 54.091 52.037 -0.100 0.000 0.627 148 A CB -1.214 17.730 19.000 -0.093 0.000 0.818 148 A HN 1.052 nan 8.150 nan 0.000 0.445 149 E N -0.108 120.045 120.200 -0.077 0.000 2.058 149 E HA -0.257 4.093 4.350 0.000 0.000 0.194 149 E C 1.925 178.485 176.600 -0.065 0.000 0.997 149 E CA 1.646 58.007 56.400 -0.066 0.000 0.801 149 E CB -0.178 29.489 29.700 -0.054 0.000 0.746 149 E HN 0.764 nan 8.360 nan 0.000 0.450 150 E N 0.318 120.474 120.200 -0.073 0.000 2.077 150 E HA -0.187 4.163 4.350 0.000 0.000 0.193 150 E C 2.335 178.892 176.600 -0.071 0.000 0.989 150 E CA 1.114 57.472 56.400 -0.070 0.000 0.800 150 E CB -0.100 29.547 29.700 -0.088 0.000 0.746 150 E HN 0.342 nan 8.360 nan 0.000 0.452 151 L N 0.632 121.799 121.223 -0.093 0.000 2.056 151 L HA -0.154 4.186 4.340 0.000 0.000 0.207 151 L C 2.618 179.441 176.870 -0.080 0.000 1.078 151 L CA 0.979 55.761 54.840 -0.096 0.000 0.749 151 L CB -0.489 41.495 42.059 -0.125 0.000 0.901 151 L HN 0.148 nan 8.230 nan 0.000 0.433 152 A N -0.240 122.526 122.820 -0.090 0.000 1.972 152 A HA -0.181 4.139 4.320 0.000 0.000 0.219 152 A C 2.421 179.966 177.584 -0.066 0.000 1.169 152 A CA 1.295 53.274 52.037 -0.095 0.000 0.635 152 A CB -0.420 18.522 19.000 -0.096 0.000 0.810 152 A HN 0.290 nan 8.150 nan 0.000 0.446 153 R N -0.834 119.640 120.500 -0.042 0.000 2.073 153 R HA -0.122 4.218 4.340 0.000 0.000 0.229 153 R C 1.895 178.207 176.300 0.019 0.000 1.120 153 R CA 1.500 57.590 56.100 -0.017 0.000 0.967 153 R CB -0.370 29.921 30.300 -0.015 0.000 0.862 153 R HN 0.593 nan 8.270 nan 0.000 0.436 154 D N 0.381 120.803 120.400 0.036 0.000 2.144 154 D HA -0.098 4.543 4.640 0.000 0.000 0.199 154 D C 1.681 178.110 176.300 0.216 0.000 0.984 154 D CA 1.376 55.452 54.000 0.128 0.000 0.834 154 D CB 0.063 40.920 40.800 0.095 0.000 0.955 154 D HN 0.214 nan 8.370 nan 0.000 0.465 155 A N 0.459 123.341 122.820 0.103 0.000 1.902 155 A HA 0.055 4.375 4.320 0.000 0.000 0.217 155 A C 2.380 179.943 177.584 -0.035 0.000 1.181 155 A CA 2.103 54.152 52.037 0.019 0.000 0.623 155 A CB -1.018 17.867 19.000 -0.192 0.000 0.818 155 A HN 0.300 nan 8.150 nan 0.000 0.443 156 A N -0.482 122.320 122.820 -0.031 0.000 1.902 156 A HA -0.018 4.302 4.320 0.000 0.000 0.217 156 A C 2.236 179.847 177.584 0.045 0.000 1.181 156 A CA 1.835 53.871 52.037 -0.002 0.000 0.623 156 A CB -0.970 18.023 19.000 -0.012 0.000 0.818 156 A HN 0.387 nan 8.150 nan 0.000 0.443 157 V N -0.038 119.903 119.914 0.045 0.000 2.255 157 V HA -0.211 3.909 4.120 0.000 0.000 0.247 157 V C 2.852 178.922 176.094 -0.041 0.000 1.051 157 V CA 2.082 64.403 62.300 0.035 0.000 1.018 157 V CB -1.567 30.308 31.823 0.087 0.000 0.641 157 V HN 0.612 nan 8.190 nan 0.000 0.445 158 G N -1.126 107.585 108.800 -0.148 0.000 2.446 158 G HA2 -0.364 3.596 3.960 0.000 0.000 0.217 158 G HA3 -0.364 3.596 3.960 0.000 0.000 0.217 158 G C 1.477 176.357 174.900 -0.034 0.000 1.168 158 G CA 1.391 46.169 45.100 -0.537 0.000 0.771 158 G HN 0.628 nan 8.290 nan 0.000 0.551 159 H N 1.057 120.203 119.070 0.125 0.000 2.421 159 H HA 0.131 4.687 4.556 0.000 0.000 0.298 159 H C 2.633 177.992 175.328 0.051 0.000 1.087 159 H CA 1.563 57.710 56.048 0.166 0.000 1.330 159 H CB -0.169 29.600 29.762 0.013 0.000 1.388 159 H HN 0.313 nan 8.280 nan 0.000 0.526 160 A N -0.044 122.782 122.820 0.010 0.000 2.014 160 A HA -0.123 4.197 4.320 0.000 0.000 0.218 160 A C 2.104 179.652 177.584 -0.060 0.000 1.163 160 A CA 1.331 53.345 52.037 -0.037 0.000 0.652 160 A CB -0.220 18.784 19.000 0.006 0.000 0.808 160 A HN 0.600 nan 8.150 nan 0.000 0.449 161 Q N -1.586 118.174 119.800 -0.066 0.000 2.451 161 Q HA 0.227 4.567 4.340 0.000 0.000 0.206 161 Q C 1.001 176.965 176.000 -0.060 0.000 0.947 161 Q CA 0.401 56.172 55.803 -0.054 0.000 0.937 161 Q CB 0.121 28.820 28.738 -0.065 0.000 1.025 161 Q HN 0.860 nan 8.270 nan 0.000 0.511 162 G N 1.117 109.857 108.800 -0.099 0.000 2.130 162 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 162 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 162 G C -0.299 174.553 174.900 -0.079 0.000 0.999 162 G CA -0.377 44.674 45.100 -0.081 0.000 0.686 162 G HN 0.144 nan 8.290 nan 0.000 0.515 163 E N -0.394 119.713 120.200 -0.155 0.000 2.398 163 E HA 0.299 4.649 4.350 0.000 0.000 0.263 163 E C 1.471 177.901 176.600 -0.284 0.000 1.046 163 E CA 0.010 56.226 56.400 -0.307 0.000 0.908 163 E CB 0.603 29.905 29.700 -0.664 0.000 0.963 163 E HN 0.596 nan 8.360 nan 0.000 0.431 164 R N 0.498 120.827 120.500 -0.285 0.000 2.221 164 R HA 0.176 4.516 4.340 0.000 0.000 0.195 164 R C 0.092 176.300 176.300 -0.153 0.000 0.956 164 R CA 0.213 56.227 56.100 -0.142 0.000 1.064 164 R CB 0.687 30.924 30.300 -0.105 0.000 1.049 164 R HN 0.131 nan 8.270 nan 0.000 0.534 165 V N 2.242 121.997 119.914 -0.265 0.000 2.376 165 V HA 0.323 4.444 4.120 0.000 0.000 0.287 165 V C -0.983 175.018 176.094 -0.155 0.000 1.015 165 V CA -0.716 61.520 62.300 -0.106 0.000 0.834 165 V CB 1.128 32.945 31.823 -0.010 0.000 1.001 165 V HN 0.007 nan 8.190 nan 0.000 0.428 166 F N 4.001 124.025 119.950 0.123 0.000 2.404 166 F HA 0.488 5.016 4.527 0.000 0.000 0.345 166 F C -0.206 175.653 175.800 0.099 0.000 1.110 166 F CA -0.399 57.679 58.000 0.129 0.000 1.130 166 F CB 0.944 39.992 39.000 0.080 0.000 1.129 166 F HN 0.458 nan 8.300 nan 0.000 0.500 167 Y N 4.701 125.004 120.300 0.005 0.000 2.328 167 Y HA 0.591 5.141 4.550 0.000 0.000 0.333 167 Y C -1.471 174.347 175.900 -0.137 0.000 0.958 167 Y CA -1.203 56.839 58.100 -0.097 0.000 1.167 167 Y CB 1.137 39.398 38.460 -0.332 0.000 1.151 167 Y HN 0.534 nan 8.280 nan 0.000 0.470 168 L N 6.748 127.760 121.223 -0.351 0.000 2.341 168 L HA 0.520 4.860 4.340 0.000 0.000 0.278 168 L C -1.087 175.562 176.870 -0.369 0.000 1.005 168 L CA -0.760 53.897 54.840 -0.305 0.000 0.818 168 L CB 1.300 43.243 42.059 -0.194 0.000 1.259 168 L HN 0.467 nan 8.230 nan 0.000 0.418 169 K N 4.691 124.921 120.400 -0.283 0.000 2.258 169 K HA 0.513 4.833 4.320 0.000 0.000 0.284 169 K C -0.621 175.875 176.600 -0.174 0.000 1.051 169 K CA -0.164 55.995 56.287 -0.212 0.000 0.923 169 K CB 0.857 33.279 32.500 -0.130 0.000 1.046 169 K HN 0.613 nan 8.250 nan 0.000 0.474 170 V N 0.240 120.045 119.914 -0.182 0.000 3.344 170 V HA 0.774 4.895 4.120 0.000 0.000 0.301 170 V C 0.757 176.740 176.094 -0.185 0.000 1.286 170 V CA -0.080 62.145 62.300 -0.124 0.000 1.028 170 V CB 0.662 32.469 31.823 -0.027 0.000 1.223 170 V HN 0.845 nan 8.190 nan 0.000 0.478 171 G N 0.435 109.187 108.800 -0.079 0.000 2.149 171 G HA2 -0.219 3.741 3.960 0.000 0.000 0.235 171 G HA3 -0.219 3.741 3.960 0.000 0.000 0.235 171 G C 0.393 175.306 174.900 0.022 0.000 1.018 171 G CA 0.486 45.515 45.100 -0.119 0.000 0.728 171 G HN 0.902 nan 8.290 nan 0.000 0.508 172 R N 0.136 120.666 120.500 0.050 0.000 2.466 172 R HA 0.506 4.846 4.340 0.000 0.000 0.279 172 R C 1.155 177.481 176.300 0.044 0.000 0.976 172 R CA 0.449 56.560 56.100 0.018 0.000 1.081 172 R CB 0.477 30.763 30.300 -0.024 0.000 1.215 172 R HN 1.527 nan 8.270 nan 0.000 0.546 173 G N 1.084 109.947 108.800 0.105 0.000 2.770 173 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 173 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 173 G C 0.118 175.060 174.900 0.071 0.000 1.180 173 G CA -0.392 44.754 45.100 0.077 0.000 0.767 173 G HN 0.236 nan 8.290 nan 0.000 0.646 174 E N 0.839 121.062 120.200 0.039 0.000 2.048 174 E HA -0.261 4.089 4.350 0.000 0.000 0.202 174 E C 2.339 178.946 176.600 0.011 0.000 1.021 174 E CA 1.827 58.232 56.400 0.009 0.000 0.825 174 E CB -0.099 29.581 29.700 -0.033 0.000 0.756 174 E HN 0.598 nan 8.360 nan 0.000 0.454 175 K N 0.060 120.461 120.400 0.002 0.000 2.001 175 K HA -0.234 4.086 4.320 0.000 0.000 0.214 175 K C 2.368 178.962 176.600 -0.011 0.000 1.050 175 K CA 1.753 58.038 56.287 -0.004 0.000 0.934 175 K CB -0.345 32.150 32.500 -0.008 0.000 0.718 175 K HN 0.192 nan 8.250 nan 0.000 0.443 176 L N 1.690 122.906 121.223 -0.012 0.000 2.056 176 L HA -0.157 4.183 4.340 0.000 0.000 0.207 176 L C 1.604 178.453 176.870 -0.034 0.000 1.078 176 L CA 1.938 56.761 54.840 -0.029 0.000 0.749 176 L CB -0.597 41.444 42.059 -0.030 0.000 0.901 176 L HN 0.218 nan 8.230 nan 0.000 0.433 177 D N -0.425 119.976 120.400 0.001 0.000 2.104 177 D HA -0.198 4.443 4.640 0.000 0.000 0.194 177 D C 2.302 178.582 176.300 -0.033 0.000 0.994 177 D CA 1.704 55.712 54.000 0.014 0.000 0.830 177 D CB -0.214 40.655 40.800 0.116 0.000 0.959 177 D HN 0.365 nan 8.370 nan 0.000 0.452 178 L N 0.602 121.815 121.223 -0.017 0.000 2.093 178 L HA -0.127 4.213 4.340 0.000 0.000 0.208 178 L C 2.288 179.075 176.870 -0.139 0.000 1.085 178 L CA 1.044 55.863 54.840 -0.034 0.000 0.755 178 L CB -0.321 41.770 42.059 0.055 0.000 0.904 178 L HN 0.046 nan 8.230 nan 0.000 0.435 179 E N 0.592 120.734 120.200 -0.097 0.000 2.047 179 E HA -0.210 4.140 4.350 0.000 0.000 0.191 179 E C 2.234 178.735 176.600 -0.164 0.000 0.987 179 E CA 1.582 57.915 56.400 -0.112 0.000 0.799 179 E CB -0.165 29.492 29.700 -0.072 0.000 0.752 179 E HN 0.629 nan 8.360 nan 0.000 0.449 180 I N -0.785 119.692 120.570 -0.155 0.000 2.394 180 I HA -0.133 4.038 4.170 0.000 0.000 0.251 180 I C 2.059 178.035 176.117 -0.235 0.000 1.136 180 I CA 1.157 62.356 61.300 -0.169 0.000 1.425 180 I CB -0.471 37.446 38.000 -0.139 0.000 1.079 180 I HN -0.117 nan 8.210 nan 0.000 0.425 181 T N 1.564 115.935 114.554 -0.304 0.000 2.777 181 T HA 0.006 4.356 4.350 0.000 0.000 0.266 181 T C 2.209 176.527 174.700 -0.636 0.000 1.040 181 T CA 1.617 63.462 62.100 -0.424 0.000 1.141 181 T CB -0.326 68.270 68.868 -0.454 0.000 0.868 181 T HN 0.571 nan 8.240 nan 0.000 0.444 182 A N 1.602 123.928 122.820 -0.824 0.000 1.877 182 A HA 0.105 4.426 4.320 0.000 0.000 0.216 182 A C 2.655 180.066 177.584 -0.288 0.000 1.186 182 A CA 1.938 53.590 52.037 -0.643 0.000 0.620 182 A CB -1.192 17.603 19.000 -0.342 0.000 0.822 182 A HN 0.503 nan 8.150 nan 0.000 0.443 183 A N -0.596 122.081 122.820 -0.238 0.000 1.883 183 A HA -0.047 4.273 4.320 0.000 0.000 0.217 183 A C 2.248 179.721 177.584 -0.184 0.000 1.186 183 A CA 1.971 53.907 52.037 -0.170 0.000 0.624 183 A CB -1.012 17.901 19.000 -0.145 0.000 0.822 183 A HN 0.436 nan 8.150 nan 0.000 0.444 184 V N -0.069 119.717 119.914 -0.214 0.000 2.358 184 V HA -0.226 3.894 4.120 0.000 0.000 0.246 184 V C 2.639 178.576 176.094 -0.262 0.000 1.047 184 V CA 2.297 64.457 62.300 -0.232 0.000 1.035 184 V CB -0.847 30.846 31.823 -0.216 0.000 0.658 184 V HN 0.654 nan 8.190 nan 0.000 0.452 185 R N 1.465 121.831 120.500 -0.222 0.000 2.105 185 R HA -0.129 4.211 4.340 0.000 0.000 0.239 185 R C 2.079 178.283 176.300 -0.161 0.000 1.135 185 R CA 1.899 57.903 56.100 -0.160 0.000 0.967 185 R CB -1.104 29.168 30.300 -0.047 0.000 0.861 185 R HN 0.472 nan 8.270 nan 0.000 0.442 186 G N -0.732 107.980 108.800 -0.146 0.000 2.776 186 G HA2 -0.102 3.858 3.960 0.000 0.000 0.209 186 G HA3 -0.102 3.858 3.960 0.000 0.000 0.209 186 G C 0.805 175.602 174.900 -0.171 0.000 1.145 186 G CA 0.222 45.246 45.100 -0.127 0.000 0.791 186 G HN 0.295 nan 8.290 nan 0.000 0.530 187 E N -0.237 119.819 120.200 -0.240 0.000 2.511 187 E HA 0.126 4.476 4.350 0.000 0.000 0.209 187 E C 1.856 178.168 176.600 -0.480 0.000 0.986 187 E CA 0.002 56.237 56.400 -0.275 0.000 0.974 187 E CB 0.558 30.124 29.700 -0.223 0.000 1.030 187 E HN 0.744 nan 8.360 nan 0.000 0.490 188 I N -3.489 116.721 120.570 -0.599 0.000 3.936 188 I HA 0.448 4.619 4.170 0.000 0.000 0.330 188 I C 0.974 176.652 176.117 -0.732 0.000 1.509 188 I CA -0.060 60.680 61.300 -0.933 0.000 1.126 188 I CB 0.298 37.700 38.000 -0.998 0.000 1.115 188 I HN -0.023 nan 8.210 nan 0.000 0.424 189 G N 2.798 111.308 108.800 -0.483 0.000 2.611 189 G HA2 -0.351 3.609 3.960 0.000 0.000 0.301 189 G HA3 -0.351 3.609 3.960 0.000 0.000 0.301 189 G C 0.072 174.907 174.900 -0.108 0.000 1.233 189 G CA 0.897 45.866 45.100 -0.217 0.000 0.993 189 G HN 0.485 nan 8.290 nan 0.000 0.553 190 D N 1.980 122.371 120.400 -0.015 0.000 2.427 190 D HA 0.562 5.202 4.640 0.000 0.000 0.224 190 D C 1.197 177.538 176.300 0.068 0.000 1.157 190 D CA 0.728 54.741 54.000 0.021 0.000 0.828 190 D CB 0.066 40.887 40.800 0.035 0.000 0.974 190 D HN 0.813 nan 8.370 nan 0.000 0.498 191 A N 0.572 123.452 122.820 0.099 0.000 2.448 191 A HA 0.208 4.529 4.320 0.000 0.000 0.239 191 A C 0.764 178.464 177.584 0.193 0.000 1.080 191 A CA -0.216 51.949 52.037 0.215 0.000 0.779 191 A CB 0.432 19.694 19.000 0.437 0.000 1.026 191 A HN 0.099 nan 8.150 nan 0.000 0.499 192 R N -0.595 120.026 120.500 0.203 0.000 2.570 192 R HA 0.267 4.607 4.340 0.000 0.000 0.277 192 R C -0.953 175.464 176.300 0.194 0.000 1.039 192 R CA -0.070 56.115 56.100 0.143 0.000 1.065 192 R CB 0.236 30.588 30.300 0.087 0.000 0.964 192 R HN 0.495 nan 8.270 nan 0.000 0.428 193 L N 3.342 124.618 121.223 0.089 0.000 2.409 193 L HA 0.401 4.742 4.340 0.000 0.000 0.272 193 L C -0.968 175.863 176.870 -0.066 0.000 0.980 193 L CA -0.335 54.546 54.840 0.069 0.000 0.826 193 L CB 1.707 43.788 42.059 0.035 0.000 1.268 193 L HN 0.511 nan 8.230 nan 0.000 0.407 194 R N 5.327 125.759 120.500 -0.114 0.000 2.562 194 R HA 0.757 5.097 4.340 0.000 0.000 0.298 194 R C -1.327 174.813 176.300 -0.267 0.000 0.961 194 R CA -0.783 55.128 56.100 -0.315 0.000 0.881 194 R CB 1.850 31.876 30.300 -0.456 0.000 1.159 194 R HN 0.579 nan 8.270 nan 0.000 0.450 195 L N 1.570 122.672 121.223 -0.202 0.000 2.329 195 L HA 0.379 4.719 4.340 0.000 0.000 0.279 195 L C -0.523 176.219 176.870 -0.214 0.000 1.014 195 L CA -0.874 53.838 54.840 -0.213 0.000 0.814 195 L CB 1.751 43.777 42.059 -0.055 0.000 1.257 195 L HN 0.497 nan 8.230 nan 0.000 0.424 196 D N 1.802 121.985 120.400 -0.363 0.000 2.454 196 D HA 0.386 5.026 4.640 0.000 0.000 0.225 196 D C 0.520 176.675 176.300 -0.241 0.000 1.081 196 D CA -0.368 53.498 54.000 -0.224 0.000 0.864 196 D CB 2.035 42.703 40.800 -0.221 0.000 1.040 196 D HN 0.576 nan 8.370 nan 0.000 0.517 197 A N 4.208 126.837 122.820 -0.319 0.000 2.167 197 A HA -0.028 4.292 4.320 0.000 0.000 0.214 197 A C 1.201 178.505 177.584 -0.466 0.000 1.151 197 A CA 0.353 51.978 52.037 -0.687 0.000 0.735 197 A CB -0.633 17.734 19.000 -1.056 0.000 0.802 197 A HN 0.717 nan 8.150 nan 0.000 0.467 198 N N 0.363 118.941 118.700 -0.203 0.000 2.699 198 N HA -0.237 4.503 4.740 0.000 0.000 0.256 198 N C 0.049 175.491 175.510 -0.112 0.000 0.993 198 N CA 1.248 54.248 53.050 -0.083 0.000 0.759 198 N CB -1.790 36.688 38.487 -0.016 0.000 0.906 198 N HN 0.683 nan 8.380 nan 0.000 0.541 199 E N -3.628 116.491 120.200 -0.135 0.000 3.426 199 E HA -0.275 4.076 4.350 0.000 0.000 0.291 199 E C 1.150 177.689 176.600 -0.102 0.000 0.898 199 E CA 0.877 57.213 56.400 -0.107 0.000 0.970 199 E CB -1.557 28.089 29.700 -0.090 0.000 1.489 199 E HN 0.694 nan 8.360 nan 0.000 0.461 200 G N -0.679 107.987 108.800 -0.223 0.000 2.848 200 G HA2 -0.054 3.906 3.960 0.000 0.000 0.208 200 G HA3 -0.054 3.906 3.960 0.000 0.000 0.208 200 G C -0.013 174.859 174.900 -0.048 0.000 1.152 200 G CA 0.002 44.987 45.100 -0.192 0.000 0.789 200 G HN 0.088 nan 8.290 nan 0.000 0.531 201 W N 0.879 122.173 121.300 -0.009 0.000 2.689 201 W HA 0.588 5.248 4.660 0.000 0.000 0.340 201 W C 0.497 176.999 176.519 -0.029 0.000 1.060 201 W CA -1.798 55.528 57.345 -0.031 0.000 1.218 201 W CB 0.912 30.344 29.460 -0.047 0.000 1.410 201 W HN 0.057 nan 8.180 nan 0.000 0.528 202 S N -0.061 115.756 115.700 0.196 0.000 2.624 202 S HA 0.261 4.731 4.470 0.000 0.000 0.263 202 S C 0.839 175.477 174.600 0.063 0.000 1.287 202 S CA -0.617 57.651 58.200 0.112 0.000 0.990 202 S CB 1.111 64.379 63.200 0.113 0.000 0.950 202 S HN 0.245 nan 8.310 nan 0.000 0.561 203 V N 2.170 122.101 119.914 0.029 0.000 2.252 203 V HA -0.254 3.866 4.120 0.000 0.000 0.249 203 V C 2.705 178.776 176.094 -0.039 0.000 1.056 203 V CA 2.389 64.652 62.300 -0.061 0.000 1.022 203 V CB -1.530 30.161 31.823 -0.219 0.000 0.641 203 V HN 1.093 nan 8.190 nan 0.000 0.445 204 H N -0.689 118.334 119.070 -0.079 0.000 2.462 204 H HA -0.114 4.442 4.556 0.000 0.000 0.292 204 H C 1.729 176.991 175.328 -0.110 0.000 1.049 204 H CA 1.675 57.678 56.048 -0.074 0.000 1.334 204 H CB -0.280 29.455 29.762 -0.046 0.000 1.404 204 H HN 0.373 nan 8.280 nan 0.000 0.544 205 D N 1.437 121.418 120.400 -0.698 0.000 2.149 205 D HA 0.002 4.643 4.640 0.000 0.000 0.201 205 D C 2.403 178.322 176.300 -0.635 0.000 0.972 205 D CA 1.558 55.141 54.000 -0.695 0.000 0.835 205 D CB -0.337 40.149 40.800 -0.524 0.000 0.966 205 D HN 0.531 nan 8.370 nan 0.000 0.476 206 A N 0.546 123.147 122.820 -0.365 0.000 1.902 206 A HA -0.134 4.186 4.320 0.000 0.000 0.217 206 A C 2.338 179.769 177.584 -0.255 0.000 1.181 206 A CA 0.878 52.764 52.037 -0.252 0.000 0.623 206 A CB -0.668 18.411 19.000 0.132 0.000 0.818 206 A HN 0.192 nan 8.150 nan 0.000 0.443 207 I N -0.058 120.412 120.570 -0.167 0.000 2.142 207 I HA -0.190 3.980 4.170 0.000 0.000 0.240 207 I C 0.931 176.959 176.117 -0.148 0.000 1.078 207 I CA 0.422 61.662 61.300 -0.099 0.000 1.343 207 I CB -0.535 37.448 38.000 -0.029 0.000 1.046 207 I HN 0.304 nan 8.210 nan 0.000 0.405 211 R N 1.941 122.401 120.500 -0.067 0.000 2.073 211 R HA -0.080 4.261 4.340 0.000 0.000 0.234 211 R C 1.717 177.986 176.300 -0.053 0.000 1.134 211 R CA 1.743 57.812 56.100 -0.050 0.000 0.952 211 R CB -0.123 30.144 30.300 -0.055 0.000 0.850 211 R HN 0.531 nan 8.270 nan 0.000 0.433 212 K N 0.038 120.401 120.400 -0.063 0.000 2.365 212 K HA -0.046 4.274 4.320 0.000 0.000 0.199 212 K C 1.799 178.405 176.600 0.011 0.000 1.045 212 K CA 0.772 57.035 56.287 -0.040 0.000 0.962 212 K CB 0.137 32.611 32.500 -0.044 0.000 0.759 212 K HN 0.262 nan 8.250 nan 0.000 0.469 213 L N 0.380 121.627 121.223 0.040 0.000 2.477 213 L HA -0.000 4.340 4.340 0.000 0.000 0.220 213 L C 1.748 178.670 176.870 0.085 0.000 1.106 213 L CA 0.354 55.289 54.840 0.158 0.000 0.851 213 L CB -0.030 42.131 42.059 0.171 0.000 0.994 213 L HN 0.124 nan 8.230 nan 0.000 0.462 214 E N 1.202 121.403 120.200 0.001 0.000 2.147 214 E HA -0.289 4.061 4.350 0.000 0.000 0.199 214 E C 1.928 178.470 176.600 -0.096 0.000 1.005 214 E CA 1.565 57.952 56.400 -0.023 0.000 0.810 214 E CB -0.125 29.557 29.700 -0.031 0.000 0.736 214 E HN 0.503 nan 8.360 nan 0.000 0.460 215 K N 0.461 120.714 120.400 -0.245 0.000 2.281 215 K HA -0.178 4.143 4.320 0.000 0.000 0.203 215 K C 0.886 177.226 176.600 -0.433 0.000 1.046 215 K CA 1.311 57.367 56.287 -0.384 0.000 0.938 215 K CB -0.223 31.946 32.500 -0.552 0.000 0.737 215 K HN 0.239 nan 8.250 nan 0.000 0.458 216 Y N 1.738 122.029 120.300 -0.015 0.000 2.470 216 Y HA 0.108 4.658 4.550 0.000 0.000 0.284 216 Y C -0.475 175.414 175.900 -0.019 0.000 1.188 216 Y CA -0.637 57.449 58.100 -0.023 0.000 1.269 216 Y CB -0.415 38.028 38.460 -0.029 0.000 1.094 216 Y HN 0.207 nan 8.280 nan 0.000 0.518 217 D N 0.963 121.401 120.400 0.063 0.000 3.278 217 D HA -0.172 4.468 4.640 0.000 0.000 0.233 217 D C -1.060 175.279 176.300 0.066 0.000 1.149 217 D CA 0.248 54.279 54.000 0.052 0.000 0.957 217 D CB -0.723 40.101 40.800 0.040 0.000 0.913 217 D HN 0.026 nan 8.370 nan 0.000 0.409 218 I N 2.562 123.174 120.570 0.069 0.000 2.331 218 I HA 0.154 4.324 4.170 0.000 0.000 0.292 218 I C 1.786 177.932 176.117 0.048 0.000 0.998 218 I CA -0.293 61.040 61.300 0.056 0.000 1.267 218 I CB 1.308 39.358 38.000 0.083 0.000 1.386 218 I HN 0.443 nan 8.210 nan 0.000 0.476 219 E N 6.033 126.226 120.200 -0.011 0.000 2.077 219 E HA -0.132 4.219 4.350 0.000 0.000 0.193 219 E C -0.555 176.134 176.600 0.148 0.000 0.989 219 E CA 1.304 57.709 56.400 0.008 0.000 0.800 219 E CB 0.396 30.030 29.700 -0.110 0.000 0.746 219 E HN 0.543 nan 8.360 nan 0.000 0.452 220 F N -2.197 117.809 119.950 0.093 0.000 2.829 220 F HA 0.441 4.968 4.527 0.000 0.000 0.319 220 F C -1.720 174.134 175.800 0.090 0.000 1.153 220 F CA -1.387 56.666 58.000 0.089 0.000 0.912 220 F CB 0.662 39.714 39.000 0.085 0.000 1.292 220 F HN -0.296 nan 8.300 nan 0.000 0.447 221 I N 1.830 122.702 120.570 0.504 0.000 2.406 221 I HA 0.356 4.526 4.170 0.000 0.000 0.290 221 I C -0.643 175.679 176.117 0.342 0.000 0.999 221 I CA -0.594 60.915 61.300 0.349 0.000 1.124 221 I CB 1.904 40.069 38.000 0.275 0.000 1.289 221 I HN 0.722 nan 8.210 nan 0.000 0.441 222 E N 5.106 125.492 120.200 0.310 0.000 2.227 222 E HA 0.126 4.476 4.350 0.000 0.000 0.282 222 E C -0.313 176.331 176.600 0.074 0.000 1.015 222 E CA -0.579 55.949 56.400 0.213 0.000 0.823 222 E CB 0.817 30.737 29.700 0.367 0.000 1.081 222 E HN 0.428 nan 8.360 nan 0.000 0.396 223 Q N 3.677 123.495 119.800 0.029 0.000 2.429 223 Q HA -0.170 4.170 4.340 0.000 0.000 0.365 223 Q C -1.986 173.990 176.000 -0.040 0.000 1.384 223 Q CA 0.658 56.452 55.803 -0.015 0.000 1.089 223 Q CB -0.215 28.502 28.738 -0.036 0.000 1.264 223 Q HN 0.470 nan 8.270 nan 0.000 0.342 224 P HA -0.098 nan 4.420 nan 0.000 0.221 224 P C 0.249 177.590 177.300 0.068 0.000 1.150 224 P CA 1.511 64.644 63.100 0.055 0.000 0.800 224 P CB 0.168 32.045 31.700 0.294 0.000 0.787 225 T N -3.248 111.334 114.554 0.047 0.000 2.950 225 T HA 0.374 4.724 4.350 0.000 0.000 0.288 225 T C -0.023 174.661 174.700 -0.027 0.000 1.035 225 T CA -0.998 61.125 62.100 0.039 0.000 1.028 225 T CB 1.383 70.279 68.868 0.047 0.000 1.109 225 T HN -0.122 nan 8.240 nan 0.000 0.514 226 V N 3.056 122.962 119.914 -0.013 0.000 2.625 226 V HA 0.031 4.151 4.120 0.000 0.000 0.305 226 V C 1.784 177.758 176.094 -0.201 0.000 1.055 226 V CA 1.147 63.399 62.300 -0.080 0.000 1.209 226 V CB 0.094 31.950 31.823 0.054 0.000 0.877 226 V HN 1.222 nan 8.190 nan 0.000 0.489 227 S N 5.287 120.717 115.700 -0.449 0.000 2.419 227 S HA -0.205 4.265 4.470 0.000 0.000 0.235 227 S C 1.193 175.534 174.600 -0.431 0.000 1.019 227 S CA 1.684 59.583 58.200 -0.502 0.000 0.982 227 S CB -0.681 62.120 63.200 -0.666 0.000 0.789 227 S HN 0.906 nan 8.310 nan 0.000 0.490 228 W N 1.988 123.300 121.300 0.019 0.000 2.525 228 W HA 0.301 4.961 4.660 0.000 0.000 0.259 228 W C 1.359 177.892 176.519 0.024 0.000 1.253 228 W CA 0.282 57.634 57.345 0.011 0.000 1.262 228 W CB -0.370 29.095 29.460 0.007 0.000 1.122 228 W HN 0.271 nan 8.180 nan 0.000 0.607 229 S N 0.895 116.685 115.700 0.150 0.000 2.532 229 S HA 0.315 4.785 4.470 0.000 0.000 0.318 229 S C 0.812 175.455 174.600 0.072 0.000 1.083 229 S CA -0.652 57.620 58.200 0.120 0.000 1.131 229 S CB 0.176 63.449 63.200 0.122 0.000 0.973 229 S HN 0.116 nan 8.310 nan 0.000 0.468 230 I N 5.659 126.271 120.570 0.069 0.000 2.353 230 I HA 0.005 4.175 4.170 0.000 0.000 0.248 230 I C -0.898 175.252 176.117 0.055 0.000 1.119 230 I CA 0.536 61.865 61.300 0.048 0.000 1.417 230 I CB -0.894 37.132 38.000 0.044 0.000 1.078 230 I HN 0.464 nan 8.210 nan 0.000 0.421 231 P HA -0.106 nan 4.420 nan 0.000 0.217 231 P C 0.645 178.017 177.300 0.119 0.000 1.150 231 P CA 1.115 64.263 63.100 0.080 0.000 0.832 231 P CB -0.014 31.733 31.700 0.078 0.000 0.787 235 H N 0.373 119.459 119.070 0.027 0.000 2.289 235 H HA -0.135 4.421 4.556 0.001 0.000 0.296 235 H C 1.893 177.242 175.328 0.036 0.000 1.091 235 H CA 2.376 58.443 56.048 0.031 0.000 1.274 235 H CB 0.214 29.999 29.762 0.039 0.000 1.364 235 H HN 0.217 nan 8.280 nan 0.000 0.490 236 V N 0.926 120.948 119.914 0.180 0.000 2.307 236 V HA -0.223 3.897 4.120 0.000 0.000 0.245 236 V C 2.620 178.777 176.094 0.104 0.000 1.045 236 V CA 2.018 64.379 62.300 0.102 0.000 1.024 236 V CB -0.654 31.204 31.823 0.057 0.000 0.651 236 V HN 0.417 nan 8.190 nan 0.000 0.449 237 R N 0.343 120.897 120.500 0.090 0.000 2.096 237 R HA -0.236 4.104 4.340 0.000 0.000 0.240 237 R C 2.254 178.592 176.300 0.063 0.000 1.139 237 R CA 2.217 58.358 56.100 0.068 0.000 0.952 237 R CB -0.266 30.062 30.300 0.047 0.000 0.854 237 R HN 0.614 nan 8.270 nan 0.000 0.436 238 E N -0.393 119.848 120.200 0.068 0.000 2.265 238 E HA -0.155 4.195 4.350 0.000 0.000 0.196 238 E C 1.776 178.409 176.600 0.054 0.000 0.996 238 E CA 0.806 57.235 56.400 0.050 0.000 0.832 238 E CB 0.221 29.943 29.700 0.035 0.000 0.756 238 E HN 0.179 nan 8.360 nan 0.000 0.491 239 K N 0.246 120.694 120.400 0.080 0.000 2.202 239 K HA 0.048 4.369 4.320 0.000 0.000 0.201 239 K C 1.035 177.665 176.600 0.050 0.000 1.051 239 K CA 0.341 56.671 56.287 0.071 0.000 0.977 239 K CB 0.004 32.566 32.500 0.103 0.000 0.792 239 K HN 0.087 nan 8.250 nan 0.000 0.469 240 V N -1.489 118.457 119.914 0.053 0.000 2.785 240 V HA 0.515 4.635 4.120 0.000 0.000 0.300 240 V C 1.288 177.408 176.094 0.044 0.000 1.062 240 V CA -0.144 62.182 62.300 0.043 0.000 1.029 240 V CB 1.284 33.138 31.823 0.051 0.000 1.024 240 V HN 0.210 nan 8.190 nan 0.000 0.477 241 G N 2.411 111.233 108.800 0.037 0.000 2.712 241 G HA2 0.184 4.145 3.960 0.000 0.000 0.212 241 G HA3 0.184 4.145 3.960 0.000 0.000 0.212 241 G C 0.523 175.455 174.900 0.054 0.000 1.142 241 G CA -0.081 45.041 45.100 0.037 0.000 0.789 241 G HN 0.660 nan 8.290 nan 0.000 0.535 242 I N 1.465 122.078 120.570 0.071 0.000 2.353 242 I HA 0.250 4.420 4.170 0.000 0.000 0.293 242 I C -2.177 174.012 176.117 0.120 0.000 0.992 242 I CA -2.260 59.102 61.300 0.103 0.000 1.268 242 I CB 2.001 40.075 38.000 0.123 0.000 1.387 242 I HN -0.145 nan 8.210 nan 0.000 0.478 243 P HA 0.115 nan 4.420 nan 0.000 0.269 243 P C -0.900 176.480 177.300 0.134 0.000 1.209 243 P CA 0.049 63.223 63.100 0.123 0.000 0.776 243 P CB 0.481 32.269 31.700 0.146 0.000 0.876 244 I N 2.599 123.200 120.570 0.052 0.000 2.406 244 I HA 0.267 4.437 4.170 0.000 0.000 0.290 244 I C -0.215 175.842 176.117 -0.100 0.000 0.999 244 I CA -0.696 60.620 61.300 0.027 0.000 1.124 244 I CB 1.610 39.636 38.000 0.043 0.000 1.289 244 I HN 0.016 nan 8.210 nan 0.000 0.441 245 V N 5.298 125.103 119.914 -0.181 0.000 2.459 245 V HA 0.612 4.733 4.120 0.000 0.000 0.295 245 V C 0.539 176.544 176.094 -0.148 0.000 1.029 245 V CA -0.802 61.314 62.300 -0.307 0.000 0.874 245 V CB 1.722 33.109 31.823 -0.727 0.000 0.985 245 V HN 0.868 nan 8.190 nan 0.000 0.438 246 A N 2.917 125.659 122.820 -0.131 0.000 2.363 246 A HA 0.549 4.869 4.320 0.000 0.000 0.270 246 A C 0.240 177.760 177.584 -0.106 0.000 1.121 246 A CA -0.010 51.972 52.037 -0.091 0.000 0.800 246 A CB 0.648 19.603 19.000 -0.075 0.000 1.052 246 A HN 0.909 nan 8.150 nan 0.000 0.493 247 D N 0.413 120.751 120.400 -0.104 0.000 3.041 247 D HA 0.023 4.663 4.640 0.000 0.000 0.201 247 D C 1.399 177.578 176.300 -0.202 0.000 1.432 247 D CA 0.367 54.260 54.000 -0.177 0.000 1.469 247 D CB -0.253 40.472 40.800 -0.126 0.000 1.051 247 D HN 0.395 nan 8.370 nan 0.000 0.203 248 Q N 0.451 120.162 119.800 -0.147 0.000 2.439 248 Q HA 0.153 4.494 4.340 0.000 0.000 0.211 248 Q C 1.662 177.686 176.000 0.040 0.000 0.978 248 Q CA 1.268 57.069 55.803 -0.003 0.000 0.897 248 Q CB -0.244 28.458 28.738 -0.060 0.000 0.956 248 Q HN 0.358 nan 8.270 nan 0.000 0.483 249 A N 0.088 122.883 122.820 -0.042 0.000 2.066 249 A HA 0.303 4.623 4.320 0.000 0.000 0.218 249 A C 1.037 178.661 177.584 0.068 0.000 1.157 249 A CA 0.815 52.836 52.037 -0.028 0.000 0.670 249 A CB 0.030 19.004 19.000 -0.042 0.000 0.804 249 A HN 0.243 nan 8.150 nan 0.000 0.453 250 A N -1.450 121.415 122.820 0.074 0.000 2.277 250 A HA 0.686 5.006 4.320 0.000 0.000 0.318 250 A C -0.101 177.553 177.584 0.116 0.000 1.339 250 A CA -0.470 51.615 52.037 0.079 0.000 0.875 250 A CB 0.208 19.195 19.000 -0.022 0.000 1.158 250 A HN 0.222 nan 8.150 nan 0.000 0.514 251 F N 0.985 120.919 119.950 -0.028 0.000 2.537 251 F HA 0.135 4.662 4.527 0.000 0.000 0.275 251 F C 1.824 177.625 175.800 0.003 0.000 0.947 251 F CA 1.495 59.486 58.000 -0.015 0.000 1.238 251 F CB 0.131 39.140 39.000 0.016 0.000 1.071 251 F HN 0.546 nan 8.300 nan 0.000 0.749 252 T N -1.301 113.399 114.554 0.243 0.000 2.897 252 T HA 0.296 4.646 4.350 0.000 0.000 0.278 252 T C 0.972 175.719 174.700 0.079 0.000 0.981 252 T CA -0.487 61.711 62.100 0.162 0.000 0.973 252 T CB 1.283 70.298 68.868 0.244 0.000 1.092 252 T HN 0.072 nan 8.240 nan 0.000 0.543 253 L N 0.350 121.561 121.223 -0.019 0.000 2.083 253 L HA 0.031 4.371 4.340 0.000 0.000 0.209 253 L C 2.134 178.878 176.870 -0.211 0.000 1.083 253 L CA 1.685 56.413 54.840 -0.187 0.000 0.752 253 L CB -1.228 40.605 42.059 -0.377 0.000 0.899 253 L HN 0.805 nan 8.230 nan 0.000 0.433 254 Y N -0.451 119.890 120.300 0.068 0.000 2.293 254 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 254 Y C 2.393 178.377 175.900 0.139 0.000 1.137 254 Y CA 1.239 59.404 58.100 0.108 0.000 1.202 254 Y CB -0.593 37.917 38.460 0.082 0.000 0.990 254 Y HN 0.240 nan 8.280 nan 0.000 0.537 255 D N -0.404 120.133 120.400 0.229 0.000 2.117 255 D HA -0.144 4.496 4.640 0.000 0.000 0.198 255 D C 2.364 178.727 176.300 0.105 0.000 0.982 255 D CA 1.256 55.354 54.000 0.164 0.000 0.828 255 D CB -0.458 40.438 40.800 0.159 0.000 0.967 255 D HN 0.150 nan 8.370 nan 0.000 0.464 256 V N 0.654 120.614 119.914 0.077 0.000 2.295 256 V HA -0.273 3.847 4.120 0.000 0.000 0.246 256 V C 2.231 178.361 176.094 0.060 0.000 1.049 256 V CA 1.404 63.725 62.300 0.035 0.000 1.024 256 V CB -0.683 31.141 31.823 0.001 0.000 0.648 256 V HN 0.169 nan 8.190 nan 0.000 0.447 257 Y N 1.136 121.417 120.300 -0.032 0.000 2.181 257 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 257 Y C 2.617 178.524 175.900 0.011 0.000 1.146 257 Y CA 1.852 59.939 58.100 -0.022 0.000 1.164 257 Y CB -0.152 38.290 38.460 -0.029 0.000 0.982 257 Y HN 0.231 nan 8.280 nan 0.000 0.515 258 E N 0.417 120.636 120.200 0.032 0.000 2.051 258 E HA -0.202 4.148 4.350 0.000 0.000 0.192 258 E C 2.398 178.946 176.600 -0.087 0.000 0.991 258 E CA 1.695 58.069 56.400 -0.044 0.000 0.799 258 E CB -0.521 29.222 29.700 0.071 0.000 0.748 258 E HN 0.596 nan 8.360 nan 0.000 0.449 259 I N 0.486 121.031 120.570 -0.041 0.000 2.208 259 I HA -0.327 3.843 4.170 0.000 0.000 0.245 259 I C 2.538 178.604 176.117 -0.085 0.000 1.097 259 I CA 0.855 62.127 61.300 -0.048 0.000 1.363 259 I CB -0.296 37.686 38.000 -0.030 0.000 1.051 259 I HN 0.121 nan 8.210 nan 0.000 0.413 260 C N 0.077 119.308 119.300 -0.116 0.000 2.446 260 C HA -0.140 4.321 4.460 0.000 0.000 0.277 260 C C 2.950 177.830 174.990 -0.183 0.000 1.275 260 C CA 0.698 59.638 59.018 -0.132 0.000 1.727 260 C CB -1.157 26.512 27.740 -0.118 0.000 2.010 260 C HN 0.453 nan 8.230 nan 0.000 0.486 261 R N 0.725 121.036 120.500 -0.314 0.000 2.091 261 R HA -0.164 4.177 4.340 0.000 0.000 0.238 261 R C 1.926 178.128 176.300 -0.165 0.000 1.136 261 R CA 1.565 57.472 56.100 -0.321 0.000 0.959 261 R CB -0.176 29.822 30.300 -0.504 0.000 0.856 261 R HN 0.640 nan 8.270 nan 0.000 0.437 262 Q N -0.328 119.397 119.800 -0.124 0.000 2.360 262 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 262 Q C -0.289 175.681 176.000 -0.049 0.000 0.915 262 Q CA -0.239 55.524 55.803 -0.067 0.000 0.943 262 Q CB 0.765 29.479 28.738 -0.040 0.000 1.064 262 Q HN 0.126 nan 8.270 nan 0.000 0.511 263 R N -0.743 119.720 120.500 -0.061 0.000 3.516 263 R HA -0.221 4.119 4.340 0.000 0.000 0.271 263 R C 0.541 176.824 176.300 -0.029 0.000 1.098 263 R CA 0.740 56.813 56.100 -0.044 0.000 0.732 263 R CB -2.299 27.981 30.300 -0.034 0.000 1.152 263 R HN 0.437 nan 8.270 nan 0.000 0.455 264 A N -0.689 122.113 122.820 -0.029 0.000 2.119 264 A HA 0.405 4.726 4.320 0.000 0.000 0.217 264 A C 0.990 178.565 177.584 -0.016 0.000 1.153 264 A CA 1.352 53.382 52.037 -0.012 0.000 0.692 264 A CB 0.267 19.262 19.000 -0.008 0.000 0.799 264 A HN 0.641 nan 8.150 nan 0.000 0.458 265 A N -0.943 121.856 122.820 -0.035 0.000 2.594 265 A HA 0.604 4.924 4.320 0.000 0.000 0.291 265 A C -1.378 176.170 177.584 -0.061 0.000 1.105 265 A CA -0.746 51.261 52.037 -0.050 0.000 0.694 265 A CB 0.758 19.715 19.000 -0.072 0.000 1.291 265 A HN 0.124 nan 8.150 nan 0.000 0.410 269 C N 8.004 127.225 119.300 -0.131 0.000 2.246 269 C HA 0.815 5.275 4.460 0.000 0.000 0.329 269 C C -0.183 174.730 174.990 -0.129 0.000 1.221 269 C CA -0.223 58.735 59.018 -0.101 0.000 1.697 269 C CB -0.607 27.107 27.740 -0.044 0.000 2.312 269 C HN 0.699 nan 8.230 nan 0.000 0.509 270 I N 4.814 125.319 120.570 -0.109 0.000 2.913 270 I HA 0.770 4.940 4.170 0.000 0.000 0.302 270 I C -0.060 175.994 176.117 -0.105 0.000 1.246 270 I CA -0.067 61.144 61.300 -0.149 0.000 1.010 270 I CB 2.269 40.175 38.000 -0.158 0.000 1.259 270 I HN 0.735 nan 8.210 nan 0.000 0.434 271 G N 4.333 113.061 108.800 -0.120 0.000 2.798 271 G HA2 0.517 4.477 3.960 0.000 0.000 0.286 271 G HA3 0.517 4.477 3.960 0.000 0.000 0.286 271 G C -2.570 172.262 174.900 -0.114 0.000 1.389 271 G CA -0.914 44.122 45.100 -0.107 0.000 0.894 271 G HN 0.380 nan 8.290 nan 0.000 0.488 272 P HA -0.213 nan 4.420 nan 0.000 0.216 272 P C 1.556 178.824 177.300 -0.053 0.000 1.150 272 P CA 0.772 63.839 63.100 -0.055 0.000 0.843 272 P CB 0.214 31.901 31.700 -0.023 0.000 0.787 273 R N 0.931 121.384 120.500 -0.077 0.000 2.091 273 R HA -0.175 4.165 4.340 0.000 0.000 0.238 273 R C 1.824 178.075 176.300 -0.082 0.000 1.136 273 R CA 1.920 57.981 56.100 -0.065 0.000 0.959 273 R CB -0.372 29.875 30.300 -0.088 0.000 0.856 273 R HN 0.170 nan 8.270 nan 0.000 0.437 274 E N 0.029 120.092 120.200 -0.227 0.000 2.086 274 E HA -0.074 4.277 4.350 0.000 0.000 0.190 274 E C 1.728 178.274 176.600 -0.090 0.000 0.975 274 E CA 0.832 57.011 56.400 -0.369 0.000 0.813 274 E CB -0.198 28.892 29.700 -1.016 0.000 0.768 274 E HN 0.225 nan 8.360 nan 0.000 0.457 275 I N -0.596 119.915 120.570 -0.098 0.000 3.251 275 I HA 0.158 4.328 4.170 0.000 0.000 0.277 275 I C 1.031 177.137 176.117 -0.018 0.000 1.268 275 I CA 1.016 62.291 61.300 -0.042 0.000 1.449 275 I CB 0.228 38.186 38.000 -0.069 0.000 1.083 275 I HN 0.244 nan 8.210 nan 0.000 0.464 276 G N -0.178 108.624 108.800 0.004 0.000 2.135 276 G HA2 0.164 4.125 3.960 0.000 0.000 0.183 276 G HA3 0.164 4.125 3.960 0.000 0.000 0.183 276 G C 0.607 175.544 174.900 0.061 0.000 1.004 276 G CA -0.278 44.850 45.100 0.046 0.000 0.677 276 G HN 1.220 nan 8.290 nan 0.000 0.512 277 G N -1.502 107.321 108.800 0.038 0.000 2.331 277 G HA2 0.228 4.188 3.960 0.000 0.000 0.402 277 G HA3 0.228 4.188 3.960 0.000 0.000 0.402 277 G C 0.716 175.619 174.900 0.005 0.000 1.275 277 G CA -0.116 45.020 45.100 0.059 0.000 1.003 277 G HN 0.775 nan 8.290 nan 0.000 0.500 278 I N 0.130 120.700 120.570 0.000 0.000 2.193 278 I HA -0.113 4.057 4.170 0.000 0.000 0.240 278 I C 2.896 178.880 176.117 -0.222 0.000 1.084 278 I CA 1.905 63.124 61.300 -0.134 0.000 1.365 278 I CB -0.260 37.590 38.000 -0.250 0.000 1.064 278 I HN 0.675 nan 8.210 nan 0.000 0.410 279 Q N 0.931 120.599 119.800 -0.219 0.000 2.084 279 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 279 Q C -1.218 174.725 176.000 -0.095 0.000 0.978 279 Q CA 0.940 56.638 55.803 -0.176 0.000 0.844 279 Q CB -0.835 27.934 28.738 0.052 0.000 0.898 279 Q HN 0.326 nan 8.270 nan 0.000 0.426 284 A N 1.769 124.534 122.820 -0.092 0.000 1.902 284 A HA 0.013 4.334 4.320 0.000 0.000 0.217 284 A C 2.275 179.813 177.584 -0.076 0.000 1.181 284 A CA 2.151 54.138 52.037 -0.083 0.000 0.623 284 A CB -0.636 18.314 19.000 -0.084 0.000 0.818 284 A HN 0.342 nan 8.150 nan 0.000 0.443 285 A N -0.180 122.589 122.820 -0.085 0.000 1.933 285 A HA 0.169 4.490 4.320 0.000 0.000 0.218 285 A C 2.471 180.008 177.584 -0.079 0.000 1.175 285 A CA 2.004 53.989 52.037 -0.088 0.000 0.628 285 A CB -0.919 18.020 19.000 -0.102 0.000 0.814 285 A HN 1.026 nan 8.150 nan 0.000 0.444 286 A N -0.524 122.253 122.820 -0.073 0.000 1.902 286 A HA 0.005 4.325 4.320 0.000 0.000 0.217 286 A C 2.217 179.775 177.584 -0.043 0.000 1.181 286 A CA 1.774 53.775 52.037 -0.061 0.000 0.623 286 A CB -0.892 18.073 19.000 -0.058 0.000 0.818 286 A HN 0.388 nan 8.150 nan 0.000 0.443 287 V N -0.135 119.757 119.914 -0.037 0.000 2.343 287 V HA -0.231 3.890 4.120 0.000 0.000 0.247 287 V C 3.044 179.138 176.094 -0.001 0.000 1.051 287 V CA 1.894 64.195 62.300 0.002 0.000 1.036 287 V CB -1.252 30.584 31.823 0.022 0.000 0.654 287 V HN 0.609 nan 8.190 nan 0.000 0.451 288 A N -0.237 122.566 122.820 -0.029 0.000 1.902 288 A HA -0.277 4.043 4.320 0.000 0.000 0.217 288 A C 2.298 179.856 177.584 -0.044 0.000 1.181 288 A CA 1.992 54.004 52.037 -0.042 0.000 0.623 288 A CB -0.518 18.446 19.000 -0.060 0.000 0.818 288 A HN 0.646 nan 8.150 nan 0.000 0.443 289 E N 0.003 120.173 120.200 -0.050 0.000 2.077 289 E HA -0.142 4.208 4.350 0.000 0.000 0.193 289 E C 2.062 178.641 176.600 -0.035 0.000 0.989 289 E CA 1.126 57.494 56.400 -0.052 0.000 0.800 289 E CB -0.290 29.370 29.700 -0.066 0.000 0.746 289 E HN 0.518 nan 8.360 nan 0.000 0.452 290 A N 0.833 123.640 122.820 -0.022 0.000 2.019 290 A HA -0.032 4.288 4.320 0.000 0.000 0.219 290 A C 2.208 179.789 177.584 -0.006 0.000 1.164 290 A CA 1.570 53.603 52.037 -0.007 0.000 0.644 290 A CB -0.454 18.552 19.000 0.011 0.000 0.805 290 A HN 0.389 nan 8.150 nan 0.000 0.449 291 A N -1.804 121.009 122.820 -0.013 0.000 2.275 291 A HA 0.437 4.757 4.320 0.000 0.000 0.212 291 A C 1.633 179.199 177.584 -0.030 0.000 1.201 291 A CA 1.035 53.058 52.037 -0.023 0.000 0.843 291 A CB -0.870 18.108 19.000 -0.036 0.000 0.873 291 A HN 1.857 nan 8.150 nan 0.000 0.492 292 G N -0.897 107.885 108.800 -0.029 0.000 2.160 292 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 292 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 292 G C -0.102 174.776 174.900 -0.036 0.000 1.022 292 G CA 0.550 45.632 45.100 -0.030 0.000 0.741 292 G HN 0.479 nan 8.290 nan 0.000 0.508 293 L N -1.232 119.964 121.223 -0.045 0.000 2.319 293 L HA 0.706 5.046 4.340 0.000 0.000 0.267 293 L C 0.549 177.381 176.870 -0.062 0.000 1.011 293 L CA -1.215 53.593 54.840 -0.054 0.000 0.818 293 L CB 1.797 43.820 42.059 -0.060 0.000 1.316 293 L HN 0.018 nan 8.230 nan 0.000 0.432 294 K N 1.107 121.466 120.400 -0.068 0.000 2.211 294 K HA 0.636 4.956 4.320 0.000 0.000 0.237 294 K C -1.134 175.411 176.600 -0.091 0.000 1.002 294 K CA -0.881 55.360 56.287 -0.076 0.000 0.885 294 K CB 1.952 34.414 32.500 -0.064 0.000 1.136 294 K HN 0.249 nan 8.250 nan 0.000 0.448 295 I N 1.011 121.523 120.570 -0.098 0.000 2.441 295 I HA 0.226 4.396 4.170 0.000 0.000 0.295 295 I C -0.462 175.586 176.117 -0.115 0.000 0.994 295 I CA -0.725 60.511 61.300 -0.108 0.000 1.144 295 I CB 1.456 39.389 38.000 -0.112 0.000 1.314 295 I HN 0.656 nan 8.210 nan 0.000 0.445 296 C N 7.594 126.824 119.300 -0.117 0.000 2.369 296 C HA 0.566 5.026 4.460 0.000 0.000 0.322 296 C C 0.130 175.037 174.990 -0.139 0.000 1.258 296 C CA -0.631 58.313 59.018 -0.125 0.000 1.487 296 C CB -0.040 27.654 27.740 -0.076 0.000 2.165 296 C HN 0.637 nan 8.230 nan 0.000 0.483 297 I N 6.788 127.248 120.570 -0.185 0.000 2.517 297 I HA 0.142 4.312 4.170 0.000 0.000 0.285 297 I C 0.802 176.806 176.117 -0.189 0.000 1.106 297 I CA 0.442 61.638 61.300 -0.174 0.000 1.402 297 I CB 0.106 37.994 38.000 -0.188 0.000 1.399 297 I HN 0.678 nan 8.210 nan 0.000 0.535 298 H N 6.551 125.480 119.070 -0.234 0.000 2.562 298 H HA 0.290 4.847 4.556 0.000 0.000 0.314 298 H C -0.499 174.669 175.328 -0.267 0.000 1.079 298 H CA -0.113 55.783 56.048 -0.253 0.000 1.349 298 H CB 1.553 31.177 29.762 -0.231 0.000 1.432 298 H HN 0.601 nan 8.280 nan 0.000 0.479 299 S N 2.620 117.862 115.700 -0.763 0.000 2.690 299 S HA 0.588 5.058 4.470 0.000 0.000 0.285 299 S C -0.562 173.576 174.600 -0.771 0.000 1.135 299 S CA -0.133 57.710 58.200 -0.596 0.000 1.020 299 S CB 0.845 63.773 63.200 -0.454 0.000 1.159 299 S HN 0.867 nan 8.310 nan 0.000 0.534 300 S N -0.272 115.067 115.700 -0.601 0.000 2.720 300 S HA 0.609 5.079 4.470 0.000 0.000 0.287 300 S C -1.318 172.829 174.600 -0.754 0.000 1.168 300 S CA -0.719 57.050 58.200 -0.718 0.000 0.832 300 S CB 0.248 63.187 63.200 -0.436 0.000 1.166 300 S HN 0.428 nan 8.310 nan 0.000 0.493 301 F N 2.670 122.249 119.950 -0.619 0.000 2.678 301 F HA 0.374 4.901 4.527 0.000 0.000 0.358 301 F C 1.462 176.728 175.800 -0.890 0.000 1.256 301 F CA -0.143 57.130 58.000 -1.211 0.000 1.278 301 F CB -1.037 36.903 39.000 -1.766 0.000 1.681 301 F HN 0.837 nan 8.300 nan 0.000 0.661 302 T N -3.328 111.040 114.554 -0.310 0.000 2.598 302 T HA 0.732 5.082 4.350 0.000 0.000 0.254 302 T C 0.350 175.082 174.700 0.053 0.000 0.889 302 T CA -0.301 61.736 62.100 -0.105 0.000 1.091 302 T CB 1.611 70.410 68.868 -0.116 0.000 1.437 302 T HN 0.202 nan 8.240 nan 0.000 0.542 303 T N -2.888 111.685 114.554 0.032 0.000 2.844 303 T HA 0.597 4.948 4.350 0.000 0.000 0.274 303 T C 1.701 176.423 174.700 0.036 0.000 0.991 303 T CA -0.066 62.073 62.100 0.066 0.000 0.983 303 T CB 0.713 69.584 68.868 0.005 0.000 1.310 303 T HN 0.887 nan 8.240 nan 0.000 0.596 304 G N -0.308 108.493 108.800 0.003 0.000 2.470 304 G HA2 -0.030 3.930 3.960 0.000 0.000 0.220 304 G HA3 -0.030 3.930 3.960 0.000 0.000 0.220 304 G C 1.387 176.143 174.900 -0.241 0.000 1.121 304 G CA 0.548 45.578 45.100 -0.118 0.000 0.766 304 G HN 0.722 nan 8.290 nan 0.000 0.553 305 I N 0.699 121.063 120.570 -0.344 0.000 2.142 305 I HA -0.186 3.985 4.170 0.000 0.000 0.240 305 I C 2.970 179.019 176.117 -0.113 0.000 1.078 305 I CA 1.552 62.565 61.300 -0.478 0.000 1.343 305 I CB -0.564 37.181 38.000 -0.424 0.000 1.046 305 I HN 0.082 nan 8.210 nan 0.000 0.405 306 T N 0.091 114.609 114.554 -0.059 0.000 2.788 306 T HA -0.166 4.184 4.350 0.000 0.000 0.268 306 T C 1.866 176.588 174.700 0.036 0.000 1.044 306 T CA 1.976 64.075 62.100 -0.002 0.000 1.139 306 T CB -0.353 68.490 68.868 -0.042 0.000 0.867 306 T HN 0.392 nan 8.240 nan 0.000 0.454 307 T N 1.263 115.834 114.554 0.027 0.000 2.665 307 T HA -0.163 4.187 4.350 0.000 0.000 0.268 307 T C 2.286 177.074 174.700 0.147 0.000 1.035 307 T CA 1.402 63.540 62.100 0.063 0.000 1.151 307 T CB -0.782 68.089 68.868 0.005 0.000 0.862 307 T HN 0.462 nan 8.240 nan 0.000 0.438 308 C N 1.465 120.868 119.300 0.173 0.000 2.440 308 C HA 0.141 4.601 4.460 0.000 0.000 0.278 308 C C 3.226 178.464 174.990 0.414 0.000 1.295 308 C CA 0.191 59.424 59.018 0.358 0.000 1.738 308 C CB -1.483 26.556 27.740 0.498 0.000 1.987 308 C HN 0.666 nan 8.230 nan 0.000 0.492 309 A N 0.877 123.883 122.820 0.311 0.000 1.873 309 A HA -0.190 4.130 4.320 0.000 0.000 0.215 309 A C 1.997 179.696 177.584 0.191 0.000 1.186 309 A CA 1.634 53.832 52.037 0.268 0.000 0.616 309 A CB -0.592 18.517 19.000 0.181 0.000 0.823 309 A HN 0.693 nan 8.150 nan 0.000 0.442 310 E N -1.291 118.986 120.200 0.128 0.000 2.153 310 E HA -0.202 4.148 4.350 0.000 0.000 0.194 310 E C 1.989 178.628 176.600 0.066 0.000 0.988 310 E CA 0.928 57.365 56.400 0.061 0.000 0.811 310 E CB -0.318 29.397 29.700 0.024 0.000 0.746 310 E HN 0.791 nan 8.360 nan 0.000 0.466 311 H N 0.860 119.945 119.070 0.024 0.000 2.293 311 H HA -0.130 4.426 4.556 0.000 0.000 0.300 311 H C 1.947 177.172 175.328 -0.172 0.000 1.082 311 H CA 1.553 57.543 56.048 -0.096 0.000 1.308 311 H CB 0.096 29.729 29.762 -0.216 0.000 1.375 311 H HN 0.280 nan 8.280 nan 0.000 0.495 312 H N 0.303 119.467 119.070 0.155 0.000 2.387 312 H HA -0.084 4.472 4.556 0.000 0.000 0.299 312 H C 2.736 178.057 175.328 -0.011 0.000 1.090 312 H CA 1.206 57.323 56.048 0.116 0.000 1.332 312 H CB 0.030 29.925 29.762 0.221 0.000 1.386 312 H HN 0.397 nan 8.280 nan 0.000 0.516 313 I N 0.136 120.747 120.570 0.068 0.000 2.179 313 I HA -0.184 3.987 4.170 0.000 0.000 0.242 313 I C 2.824 178.889 176.117 -0.087 0.000 1.088 313 I CA 1.183 62.466 61.300 -0.028 0.000 1.357 313 I CB -0.496 37.475 38.000 -0.047 0.000 1.051 313 I HN 0.228 nan 8.210 nan 0.000 0.409 314 G N 1.130 109.840 108.800 -0.149 0.000 2.446 314 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 314 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 314 G C 1.692 176.467 174.900 -0.208 0.000 1.168 314 G CA 0.656 45.626 45.100 -0.216 0.000 0.771 314 G HN 0.276 nan 8.290 nan 0.000 0.551 315 L N 0.666 121.724 121.223 -0.274 0.000 2.042 315 L HA -0.111 4.229 4.340 0.000 0.000 0.210 315 L C 3.224 180.064 176.870 -0.051 0.000 1.076 315 L CA 1.178 55.869 54.840 -0.248 0.000 0.749 315 L CB -0.355 41.438 42.059 -0.445 0.000 0.893 315 L HN 0.322 nan 8.230 nan 0.000 0.432 316 A N -0.712 122.116 122.820 0.014 0.000 2.235 316 A HA 0.161 4.481 4.320 0.000 0.000 0.208 316 A C 1.061 178.726 177.584 0.135 0.000 1.172 316 A CA 0.183 52.288 52.037 0.114 0.000 0.786 316 A CB -0.402 18.630 19.000 0.053 0.000 0.804 316 A HN 0.285 nan 8.150 nan 0.000 0.479 317 I N 1.335 121.911 120.570 0.010 0.000 2.304 317 I HA 0.181 4.352 4.170 0.000 0.000 0.291 317 I C -1.258 174.720 176.117 -0.233 0.000 1.018 317 I CA -2.069 59.165 61.300 -0.109 0.000 1.260 317 I CB 2.073 39.999 38.000 -0.122 0.000 1.390 317 I HN 0.085 nan 8.210 nan 0.000 0.475 318 P HA -0.122 nan 4.420 nan 0.000 0.216 318 P C 0.106 177.239 177.300 -0.278 0.000 1.153 318 P CA 1.205 63.910 63.100 -0.658 0.000 0.844 318 P CB -0.054 31.150 31.700 -0.826 0.000 0.787 319 N N 1.119 119.692 118.700 -0.211 0.000 3.298 319 N HA 0.175 4.915 4.740 0.000 0.000 0.292 319 N C -0.542 174.897 175.510 -0.117 0.000 1.271 319 N CA -0.295 52.674 53.050 -0.134 0.000 1.184 319 N CB -0.247 38.172 38.487 -0.113 0.000 1.452 319 N HN 0.115 nan 8.380 nan 0.000 0.534 320 L N 0.364 121.520 121.223 -0.112 0.000 2.334 320 L HA 0.463 4.804 4.340 0.000 0.000 0.273 320 L C -0.013 176.803 176.870 -0.090 0.000 1.013 320 L CA -0.647 54.126 54.840 -0.112 0.000 0.816 320 L CB 1.625 43.604 42.059 -0.133 0.000 1.278 320 L HN 0.201 nan 8.230 nan 0.000 0.431 321 D N 0.352 120.692 120.400 -0.101 0.000 2.384 321 D HA 0.116 4.756 4.640 0.000 0.000 0.244 321 D C -0.197 176.029 176.300 -0.123 0.000 1.251 321 D CA 0.331 54.285 54.000 -0.076 0.000 0.961 321 D CB 0.846 41.610 40.800 -0.061 0.000 1.116 321 D HN 0.670 nan 8.370 nan 0.000 0.484 322 D N -0.134 120.195 120.400 -0.119 0.000 2.571 322 D HA 0.188 4.828 4.640 0.000 0.000 0.239 322 D C 0.382 176.489 176.300 -0.322 0.000 1.267 322 D CA -0.431 53.431 54.000 -0.229 0.000 0.823 322 D CB 0.111 40.831 40.800 -0.133 0.000 1.056 322 D HN 0.332 nan 8.370 nan 0.000 0.494 323 G N 0.415 109.081 108.800 -0.224 0.000 4.543 323 G HA2 0.068 4.028 3.960 0.000 0.000 0.286 323 G HA3 0.068 4.028 3.960 0.000 0.000 0.286 323 G C -0.029 174.704 174.900 -0.278 0.000 1.112 323 G CA -0.590 44.409 45.100 -0.168 0.000 0.870 323 G HN -0.034 nan 8.290 nan 0.000 0.540 324 N N 1.104 119.540 118.700 -0.441 0.000 2.374 324 N HA 0.030 4.770 4.740 0.000 0.000 0.241 324 N C 0.345 175.392 175.510 -0.772 0.000 1.262 324 N CA 0.459 53.190 53.050 -0.532 0.000 0.880 324 N CB 0.904 39.048 38.487 -0.572 0.000 1.105 324 N HN 0.401 nan 8.380 nan 0.000 0.438 325 Q N 0.675 119.935 119.800 -0.899 0.000 2.368 325 Q HA 0.517 4.857 4.340 0.000 0.000 0.237 325 Q C -0.015 175.684 176.000 -0.502 0.000 0.987 325 Q CA 0.089 55.092 55.803 -1.333 0.000 0.896 325 Q CB 1.614 29.801 28.738 -0.919 0.000 1.241 325 Q HN 0.584 nan 8.270 nan 0.000 0.485 329 Q N 2.744 121.690 119.800 -1.424 0.000 2.439 329 Q HA -0.055 4.285 4.340 0.000 0.000 0.211 329 Q C 1.558 177.242 176.000 -0.526 0.000 0.978 329 Q CA 1.520 56.533 55.803 -1.317 0.000 0.897 329 Q CB -0.811 27.293 28.738 -1.056 0.000 0.956 329 Q HN 0.593 nan 8.270 nan 0.000 0.483 330 L N 0.622 121.681 121.223 -0.273 0.000 2.418 330 L HA 0.113 4.453 4.340 0.000 0.000 0.218 330 L C 0.695 177.449 176.870 -0.193 0.000 1.125 330 L CA -0.149 54.612 54.840 -0.132 0.000 0.835 330 L CB 0.171 42.246 42.059 0.027 0.000 0.953 330 L HN -0.079 nan 8.230 nan 0.000 0.454 331 V N 0.547 120.370 119.914 -0.151 0.000 2.555 331 V HA -0.064 4.056 4.120 0.000 0.000 0.286 331 V C 1.290 177.329 176.094 -0.092 0.000 1.044 331 V CA 0.177 62.408 62.300 -0.116 0.000 1.026 331 V CB 1.364 33.201 31.823 0.023 0.000 0.981 331 V HN 0.321 nan 8.190 nan 0.000 0.480 332 Q N 3.117 122.863 119.800 -0.089 0.000 2.050 332 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 332 Q C 0.313 176.308 176.000 -0.008 0.000 0.980 332 Q CA 1.576 57.347 55.803 -0.053 0.000 0.840 332 Q CB 0.254 28.960 28.738 -0.052 0.000 0.898 332 Q HN 0.825 nan 8.270 nan 0.000 0.424 333 E N 1.416 121.622 120.200 0.011 0.000 2.731 333 E HA 0.112 4.462 4.350 0.000 0.000 0.248 333 E C -1.678 174.962 176.600 0.066 0.000 1.084 333 E CA -0.368 56.058 56.400 0.042 0.000 0.776 333 E CB 1.077 30.793 29.700 0.026 0.000 1.404 333 E HN 0.186 nan 8.360 nan 0.000 0.395 334 D N 1.686 122.162 120.400 0.127 0.000 2.419 334 D HA -0.033 4.607 4.640 0.000 0.000 0.236 334 D C 1.254 177.595 176.300 0.067 0.000 1.165 334 D CA 0.088 54.178 54.000 0.149 0.000 0.882 334 D CB 0.847 41.848 40.800 0.335 0.000 1.201 334 D HN 0.525 nan 8.370 nan 0.000 0.443 335 I N -0.145 120.438 120.570 0.021 0.000 3.564 335 I HA 0.144 4.314 4.170 0.000 0.000 0.294 335 I C -0.225 175.853 176.117 -0.065 0.000 1.289 335 I CA -0.247 61.040 61.300 -0.021 0.000 1.325 335 I CB 0.028 38.007 38.000 -0.036 0.000 1.039 335 I HN -0.051 nan 8.210 nan 0.000 0.474 336 V N 2.653 122.509 119.914 -0.096 0.000 2.364 336 V HA 0.153 4.274 4.120 0.000 0.000 0.272 336 V C 1.390 177.424 176.094 -0.100 0.000 1.036 336 V CA 0.342 62.558 62.300 -0.140 0.000 0.880 336 V CB 1.307 32.980 31.823 -0.250 0.000 0.991 336 V HN 0.512 nan 8.190 nan 0.000 0.460 337 S N 2.637 118.303 115.700 -0.057 0.000 2.478 337 S HA 0.124 4.594 4.470 0.000 0.000 0.222 337 S C 0.767 175.320 174.600 -0.078 0.000 1.008 337 S CA 0.336 58.507 58.200 -0.048 0.000 0.928 337 S CB 0.300 63.489 63.200 -0.018 0.000 0.781 337 S HN 0.676 nan 8.310 nan 0.000 0.518 338 S N 1.906 117.551 115.700 -0.092 0.000 2.543 338 S HA 0.608 5.078 4.470 0.000 0.000 0.271 338 S C -3.128 171.364 174.600 -0.180 0.000 1.148 338 S CA -1.258 56.862 58.200 -0.133 0.000 0.914 338 S CB 1.923 65.071 63.200 -0.087 0.000 1.096 338 S HN 0.134 nan 8.310 nan 0.000 0.471 339 P HA 0.325 nan 4.420 nan 0.000 0.297 339 P C -1.101 175.961 177.300 -0.396 0.000 1.307 339 P CA -0.402 62.463 63.100 -0.391 0.000 0.773 339 P CB 0.398 31.730 31.700 -0.614 0.000 1.265 340 D N -0.413 119.809 120.400 -0.295 0.000 2.371 340 D HA 0.079 4.719 4.640 0.000 0.000 0.256 340 D C 0.591 176.692 176.300 -0.332 0.000 1.193 340 D CA 0.084 53.928 54.000 -0.260 0.000 0.881 340 D CB -0.225 40.513 40.800 -0.103 0.000 1.143 340 D HN 0.165 nan 8.370 nan 0.000 0.473 341 L N 2.980 123.830 121.223 -0.621 0.000 2.653 341 L HA 0.158 4.498 4.340 0.000 0.000 0.232 341 L C 0.553 177.299 176.870 -0.207 0.000 1.169 341 L CA -0.076 54.347 54.840 -0.695 0.000 0.951 341 L CB -0.232 40.851 42.059 -1.628 0.000 1.181 341 L HN 0.325 nan 8.230 nan 0.000 0.460 342 T N 1.893 116.501 114.554 0.090 0.000 2.727 342 T HA 0.245 4.596 4.350 0.000 0.000 0.295 342 T C -2.170 172.659 174.700 0.215 0.000 0.915 342 T CA -0.964 61.351 62.100 0.358 0.000 1.066 342 T CB 0.688 69.744 68.868 0.313 0.000 0.891 342 T HN -0.053 nan 8.240 nan 0.000 0.516 343 P HA 0.320 nan 4.420 nan 0.000 0.272 343 P C -0.455 176.955 177.300 0.183 0.000 1.223 343 P CA -0.618 62.590 63.100 0.180 0.000 0.784 343 P CB 0.536 32.326 31.700 0.149 0.000 0.923 344 K N 2.726 123.249 120.400 0.206 0.000 2.394 344 K HA 0.323 4.643 4.320 0.000 0.000 0.260 344 K C -0.286 176.452 176.600 0.229 0.000 0.967 344 K CA -0.364 56.032 56.287 0.181 0.000 0.855 344 K CB -0.363 32.234 32.500 0.163 0.000 1.101 344 K HN 0.336 nan 8.250 nan 0.000 0.433 345 N N 3.443 122.237 118.700 0.156 0.000 2.741 345 N HA -0.191 4.550 4.740 0.000 0.000 0.250 345 N C 0.247 175.798 175.510 0.068 0.000 1.115 345 N CA 1.517 54.658 53.050 0.150 0.000 0.724 345 N CB -1.358 37.286 38.487 0.261 0.000 1.090 345 N HN 1.101 nan 8.380 nan 0.000 0.558 346 G N -2.183 106.625 108.800 0.013 0.000 2.147 346 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 346 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 346 G C -0.246 174.484 174.900 -0.284 0.000 1.005 346 G CA 0.520 45.535 45.100 -0.141 0.000 0.713 346 G HN 0.415 nan 8.290 nan 0.000 0.515 347 W N -1.250 120.156 121.300 0.176 0.000 2.950 347 W HA 0.772 5.432 4.660 0.000 0.000 0.340 347 W C -0.086 176.551 176.519 0.198 0.000 1.139 347 W CA -1.161 56.288 57.345 0.175 0.000 1.188 347 W CB 1.590 31.097 29.460 0.079 0.000 1.426 347 W HN 0.042 nan 8.180 nan 0.000 0.531 348 L N 3.153 124.677 121.223 0.502 0.000 2.457 348 L HA 0.259 4.599 4.340 0.000 0.000 0.266 348 L C -0.628 176.377 176.870 0.225 0.000 0.979 348 L CA -0.775 54.252 54.840 0.312 0.000 0.857 348 L CB 1.101 43.317 42.059 0.261 0.000 1.213 348 L HN 0.327 nan 8.230 nan 0.000 0.418 349 D N 2.832 123.326 120.400 0.157 0.000 2.443 349 D HA 0.128 4.768 4.640 0.000 0.000 0.239 349 D C 0.504 176.831 176.300 0.045 0.000 1.136 349 D CA 0.161 54.213 54.000 0.086 0.000 0.879 349 D CB 1.516 42.365 40.800 0.082 0.000 1.195 349 D HN 0.565 nan 8.370 nan 0.000 0.443 350 A N 2.759 125.586 122.820 0.011 0.000 2.591 350 A HA -0.022 4.298 4.320 0.000 0.000 0.244 350 A C -0.162 177.528 177.584 0.177 0.000 1.031 350 A CA 0.273 52.321 52.037 0.018 0.000 0.767 350 A CB -0.419 18.518 19.000 -0.104 0.000 0.942 350 A HN 0.299 nan 8.150 nan 0.000 0.514 351 F N 2.439 122.489 119.950 0.167 0.000 2.427 351 F HA 0.378 4.905 4.527 0.000 0.000 0.352 351 F C 1.499 177.478 175.800 0.298 0.000 1.100 351 F CA -0.552 57.497 58.000 0.081 0.000 1.191 351 F CB 0.918 39.863 39.000 -0.090 0.000 1.128 351 F HN 0.556 nan 8.300 nan 0.000 0.533 352 R N 0.784 121.520 120.500 0.394 0.000 2.437 352 R HA 0.136 4.476 4.340 0.000 0.000 0.257 352 R C 0.344 176.748 176.300 0.175 0.000 0.927 352 R CA -0.233 56.047 56.100 0.301 0.000 1.078 352 R CB -0.048 30.371 30.300 0.199 0.000 1.161 352 R HN 0.405 nan 8.270 nan 0.000 0.529 353 K N 1.970 122.460 120.400 0.152 0.000 2.286 353 K HA 0.181 4.501 4.320 0.000 0.000 0.256 353 K C -2.278 174.332 176.600 0.017 0.000 0.999 353 K CA -1.792 54.526 56.287 0.051 0.000 0.908 353 K CB -0.217 32.285 32.500 0.003 0.000 0.981 353 K HN -0.131 nan 8.250 nan 0.000 0.500 354 P HA 0.008 nan 4.420 nan 0.000 0.269 354 P C 0.527 177.747 177.300 -0.133 0.000 1.215 354 P CA 0.637 63.690 63.100 -0.079 0.000 0.780 354 P CB 0.451 32.108 31.700 -0.073 0.000 0.898 355 G N 1.524 110.231 108.800 -0.155 0.000 2.566 355 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 355 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 355 G C 0.712 175.451 174.900 -0.268 0.000 1.225 355 G CA 0.130 45.116 45.100 -0.190 0.000 0.966 355 G HN 0.493 nan 8.290 nan 0.000 0.560 356 L N 2.138 123.223 121.223 -0.231 0.000 2.622 356 L HA 0.299 4.639 4.340 0.000 0.000 0.233 356 L C 2.398 179.371 176.870 0.171 0.000 1.156 356 L CA 1.024 55.865 54.840 0.001 0.000 0.866 356 L CB -0.783 41.397 42.059 0.202 0.000 0.980 356 L HN 2.003 nan 8.230 nan 0.000 0.448 357 G N 0.920 109.665 108.800 -0.092 0.000 2.179 357 G HA2 -0.330 3.631 3.960 0.000 0.000 0.257 357 G HA3 -0.330 3.631 3.960 0.000 0.000 0.257 357 G C 0.088 174.940 174.900 -0.080 0.000 1.010 357 G CA 0.558 45.642 45.100 -0.027 0.000 0.736 357 G HN 0.411 nan 8.290 nan 0.000 0.513 358 F N -1.705 118.221 119.950 -0.040 0.000 2.557 358 F HA 0.927 5.454 4.527 0.000 0.000 0.336 358 F C -0.132 175.625 175.800 -0.072 0.000 1.058 358 F CA -2.101 55.839 58.000 -0.100 0.000 0.988 358 F CB 1.234 40.177 39.000 -0.096 0.000 1.275 358 F HN 0.016 nan 8.300 nan 0.000 0.488 359 Q N 1.751 121.705 119.800 0.256 0.000 2.356 359 Q HA 0.507 4.847 4.340 0.000 0.000 0.270 359 Q C -1.530 174.570 176.000 0.166 0.000 1.058 359 Q CA -0.732 55.166 55.803 0.159 0.000 0.802 359 Q CB 2.832 31.595 28.738 0.041 0.000 1.303 359 Q HN 0.695 nan 8.270 nan 0.000 0.444 360 L N 1.043 122.359 121.223 0.154 0.000 2.307 360 L HA 0.548 4.888 4.340 0.000 0.000 0.282 360 L C 0.352 177.244 176.870 0.036 0.000 1.051 360 L CA -0.464 54.420 54.840 0.073 0.000 0.804 360 L CB 1.281 43.389 42.059 0.081 0.000 1.197 360 L HN 0.671 nan 8.230 nan 0.000 0.431 361 A N 2.368 125.196 122.820 0.013 0.000 2.666 361 A HA 0.221 4.541 4.320 0.000 0.000 0.301 361 A C 1.197 178.789 177.584 0.014 0.000 1.470 361 A CA -0.382 51.662 52.037 0.011 0.000 1.159 361 A CB -0.390 18.614 19.000 0.007 0.000 1.116 361 A HN 0.793 nan 8.150 nan 0.000 0.548 362 E N 2.077 122.288 120.200 0.019 0.000 2.114 362 E HA -0.269 4.081 4.350 0.000 0.000 0.199 362 E C 1.481 178.091 176.600 0.016 0.000 1.008 362 E CA 1.837 58.248 56.400 0.019 0.000 0.810 362 E CB -0.170 29.541 29.700 0.019 0.000 0.739 362 E HN 0.951 nan 8.360 nan 0.000 0.456 363 D N 0.818 121.226 120.400 0.014 0.000 2.104 363 D HA -0.192 4.448 4.640 0.000 0.000 0.194 363 D C 2.225 178.534 176.300 0.014 0.000 0.994 363 D CA 0.948 54.956 54.000 0.013 0.000 0.830 363 D CB -0.773 40.035 40.800 0.012 0.000 0.959 363 D HN 0.248 nan 8.370 nan 0.000 0.452 364 L N 0.379 121.611 121.223 0.014 0.000 2.141 364 L HA -0.100 4.241 4.340 0.000 0.000 0.209 364 L C 2.871 179.751 176.870 0.015 0.000 1.094 364 L CA 0.464 55.313 54.840 0.015 0.000 0.763 364 L CB -0.273 41.795 42.059 0.015 0.000 0.908 364 L HN -0.047 nan 8.230 nan 0.000 0.437 365 V N 0.278 120.200 119.914 0.013 0.000 2.307 365 V HA -0.255 3.865 4.120 0.000 0.000 0.245 365 V C 2.796 178.901 176.094 0.017 0.000 1.045 365 V CA 1.816 64.123 62.300 0.012 0.000 1.024 365 V CB -0.884 30.945 31.823 0.010 0.000 0.651 365 V HN 0.466 nan 8.190 nan 0.000 0.449 366 A N -0.477 122.353 122.820 0.018 0.000 1.978 366 A HA -0.253 4.067 4.320 0.000 0.000 0.220 366 A C 2.149 179.748 177.584 0.026 0.000 1.170 366 A CA 1.937 53.986 52.037 0.021 0.000 0.636 366 A CB -0.459 18.551 19.000 0.018 0.000 0.810 366 A HN 0.650 nan 8.150 nan 0.000 0.448 367 E N -0.883 119.332 120.200 0.024 0.000 2.208 367 E HA -0.043 4.307 4.350 0.000 0.000 0.193 367 E C 2.085 178.706 176.600 0.035 0.000 0.988 367 E CA 0.524 56.940 56.400 0.025 0.000 0.828 367 E CB -0.245 29.467 29.700 0.019 0.000 0.763 367 E HN 0.622 nan 8.360 nan 0.000 0.478 368 G N 1.157 109.979 108.800 0.036 0.000 2.408 368 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 368 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 368 G C 1.283 176.229 174.900 0.077 0.000 1.150 368 G CA 0.377 45.505 45.100 0.048 0.000 0.776 368 G HN 0.179 nan 8.290 nan 0.000 0.542 369 E N 0.155 120.395 120.200 0.066 0.000 2.077 369 E HA -0.055 4.295 4.350 0.000 0.000 0.193 369 E C 2.762 179.440 176.600 0.129 0.000 0.989 369 E CA 0.681 57.141 56.400 0.100 0.000 0.800 369 E CB -0.287 29.448 29.700 0.059 0.000 0.746 369 E HN 0.384 nan 8.360 nan 0.000 0.452 370 G N 0.986 109.831 108.800 0.075 0.000 2.418 370 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 370 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 370 G C 1.564 176.494 174.900 0.050 0.000 1.158 370 G CA 0.456 45.587 45.100 0.052 0.000 0.771 370 G HN 0.080 nan 8.290 nan 0.000 0.545 371 R N -1.113 119.425 120.500 0.062 0.000 2.096 371 R HA -0.123 4.218 4.340 0.000 0.000 0.235 371 R C 2.237 178.580 176.300 0.072 0.000 1.127 371 R CA 1.423 57.555 56.100 0.053 0.000 0.968 371 R CB -0.405 29.929 30.300 0.056 0.000 0.861 371 R HN 0.507 nan 8.270 nan 0.000 0.440 372 Y N 0.469 120.770 120.300 0.001 0.000 2.133 372 Y HA -0.148 4.402 4.550 0.000 0.000 0.287 372 Y C 2.066 177.965 175.900 -0.002 0.000 1.134 372 Y CA 1.276 59.377 58.100 0.001 0.000 1.133 372 Y CB -0.595 37.865 38.460 0.000 0.000 0.987 372 Y HN 0.072 nan 8.280 nan 0.000 0.502 373 A N 0.966 123.725 122.820 -0.102 0.000 1.892 373 A HA -0.213 4.107 4.320 0.000 0.000 0.218 373 A C 2.465 179.937 177.584 -0.187 0.000 1.188 373 A CA 2.427 54.355 52.037 -0.181 0.000 0.631 373 A CB -1.653 17.331 19.000 -0.026 0.000 0.822 373 A HN 0.672 nan 8.150 nan 0.000 0.447 374 A N 0.148 122.904 122.820 -0.107 0.000 1.940 374 A HA 0.045 4.365 4.320 0.000 0.000 0.219 374 A C 1.913 179.431 177.584 -0.110 0.000 1.176 374 A CA 1.671 53.658 52.037 -0.083 0.000 0.631 374 A CB -1.132 17.843 19.000 -0.042 0.000 0.814 374 A HN 0.992 nan 8.150 nan 0.000 0.446 375 S N 0.000 115.611 115.700 -0.148 0.000 2.498 375 S HA 0.000 4.470 4.470 0.000 0.000 0.327 375 S CA 0.000 58.116 58.200 -0.139 0.000 1.107 375 S CB 0.000 63.134 63.200 -0.111 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517