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 1z97_1_A DATA FIRST_RESID 4 DATA SEQUENCE EWGYASHNGP DHWHELFPNA KGENQSPIEL HTKDIRHDPS LQPWSVSYDG DATA SEQUENCE GSAKTILNNG KTCRVVFDDT YDRSMLRGGP LPGPYRLRQF HLHWGSSDDH DATA SEQUENCE GSEHTVDGVK YAAELHLVHW NPXKYNTFKE ALKQRDGIAV IGIFLKIGHE DATA SEQUENCE NGEFQIFLDA LDKIKTKGKE APFTKFDPSS LFPASRDYWT YQGSLTTPPC DATA SEQUENCE EECIVWLLLK EPMTVSSDQM AKLRSLLSSA ENEPPVPLVS NWRPPQPINN DATA SEQUENCE RVVRASFKHH HHHH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.800 176.600 0.334 0.000 1.382 4 E CA 0.000 56.503 56.400 0.172 0.000 0.976 4 E CB 0.000 29.847 29.700 0.246 0.000 0.812 5 W N 0.050 121.398 121.300 0.079 0.000 3.066 5 W HA 0.730 5.389 4.660 -0.001 0.000 0.330 5 W C -0.441 176.086 176.519 0.013 0.000 1.253 5 W CA -0.331 57.058 57.345 0.073 0.000 1.187 5 W CB 0.470 29.904 29.460 -0.044 0.000 1.434 5 W HN 0.104 nan 8.180 nan 0.000 0.572 6 G N 0.117 109.120 108.800 0.338 0.000 2.450 6 G HA2 0.400 4.359 3.960 -0.001 0.000 0.273 6 G HA3 0.400 4.359 3.960 -0.001 0.000 0.273 6 G C -2.146 172.788 174.900 0.056 0.000 1.221 6 G CA -0.530 44.591 45.100 0.034 0.000 0.900 6 G HN 0.471 nan 8.290 nan 0.000 0.483 7 Y N 0.948 121.330 120.300 0.136 0.000 2.641 7 Y HA 0.652 5.201 4.550 -0.001 0.000 0.248 7 Y C 1.464 177.337 175.900 -0.045 0.000 1.170 7 Y CA 0.022 58.150 58.100 0.045 0.000 1.201 7 Y CB 0.740 39.210 38.460 0.017 0.000 1.232 7 Y HN 0.695 nan 8.280 nan 0.000 0.537 8 A N 0.349 123.181 122.820 0.020 0.000 2.346 8 A HA 0.279 4.598 4.320 -0.001 0.000 0.252 8 A C 1.616 179.174 177.584 -0.043 0.000 1.089 8 A CA 0.356 52.387 52.037 -0.009 0.000 0.797 8 A CB 0.212 19.180 19.000 -0.053 0.000 1.047 8 A HN 0.399 nan 8.150 nan 0.000 0.494 9 S N 0.004 115.742 115.700 0.063 0.000 2.469 9 S HA -0.190 4.280 4.470 -0.001 0.000 0.238 9 S C 1.322 176.000 174.600 0.130 0.000 0.998 9 S CA 1.553 59.808 58.200 0.092 0.000 0.957 9 S CB -0.629 62.637 63.200 0.110 0.000 0.764 9 S HN 0.955 nan 8.310 nan 0.000 0.514 10 H N 1.679 120.742 119.070 -0.011 0.000 2.595 10 H HA 0.229 4.784 4.556 -0.001 0.000 0.265 10 H C 0.876 176.024 175.328 -0.300 0.000 0.953 10 H CA 0.751 56.681 56.048 -0.196 0.000 1.197 10 H CB -0.630 29.052 29.762 -0.134 0.000 1.438 10 H HN 0.832 nan 8.280 nan 0.000 0.531 11 N N 0.386 118.782 118.700 -0.507 0.000 2.240 11 N HA 0.197 4.936 4.740 -0.001 0.000 0.240 11 N C 0.623 176.177 175.510 0.073 0.000 1.277 11 N CA -0.122 52.823 53.050 -0.176 0.000 0.873 11 N CB 0.979 39.326 38.487 -0.233 0.000 1.222 11 N HN 0.134 nan 8.380 nan 0.000 0.507 12 G N 1.667 110.442 108.800 -0.042 0.000 2.535 12 G HA2 0.233 4.192 3.960 -0.001 0.000 0.282 12 G HA3 0.233 4.192 3.960 -0.001 0.000 0.282 12 G C -1.462 172.902 174.900 -0.894 0.000 1.350 12 G CA -1.098 43.821 45.100 -0.302 0.000 1.039 12 G HN -0.143 nan 8.290 nan 0.000 0.509 13 P HA -0.138 nan 4.420 nan 0.000 0.218 13 P C 1.111 177.961 177.300 -0.750 0.000 1.152 13 P CA 1.419 63.517 63.100 -1.670 0.000 0.857 13 P CB 0.168 31.208 31.700 -1.101 0.000 0.787 14 D N -2.447 117.656 120.400 -0.495 0.000 2.264 14 D HA -0.142 4.497 4.640 -0.001 0.000 0.208 14 D C 1.505 177.638 176.300 -0.278 0.000 0.966 14 D CA 1.135 54.929 54.000 -0.344 0.000 0.864 14 D CB -0.445 40.116 40.800 -0.399 0.000 0.933 14 D HN 0.426 nan 8.370 nan 0.000 0.499 15 H N -1.819 117.201 119.070 -0.084 0.000 2.740 15 H HA 0.025 4.580 4.556 -0.001 0.000 0.265 15 H C 1.518 176.886 175.328 0.067 0.000 0.978 15 H CA -0.133 55.903 56.048 -0.019 0.000 1.198 15 H CB 0.144 29.908 29.762 0.003 0.000 1.467 15 H HN 0.182 nan 8.280 nan 0.000 0.511 16 W N 2.018 123.378 121.300 0.100 0.000 2.325 16 W HA -0.181 4.478 4.660 -0.001 0.000 0.299 16 W C 2.510 179.100 176.519 0.119 0.000 1.215 16 W CA 1.590 59.021 57.345 0.144 0.000 1.244 16 W CB -1.272 28.203 29.460 0.024 0.000 1.140 16 W HN 0.571 nan 8.180 nan 0.000 0.523 17 H N 0.261 119.507 119.070 0.294 0.000 2.387 17 H HA -0.185 4.371 4.556 -0.001 0.000 0.299 17 H C 1.585 176.984 175.328 0.118 0.000 1.099 17 H CA 2.093 58.243 56.048 0.170 0.000 1.315 17 H CB -1.086 28.728 29.762 0.087 0.000 1.380 17 H HN 0.356 nan 8.280 nan 0.000 0.513 18 E N 0.771 120.599 120.200 -0.621 0.000 2.489 18 E HA 0.057 4.406 4.350 -0.001 0.000 0.193 18 E C 1.309 177.793 176.600 -0.193 0.000 1.057 18 E CA 0.331 56.526 56.400 -0.342 0.000 0.866 18 E CB 0.162 29.621 29.700 -0.401 0.000 0.916 18 E HN 0.591 nan 8.360 nan 0.000 0.500 19 L N -0.811 120.301 121.223 -0.184 0.000 2.730 19 L HA 0.308 4.647 4.340 -0.001 0.000 0.236 19 L C -0.159 176.242 176.870 -0.782 0.000 1.061 19 L CA -0.086 54.490 54.840 -0.440 0.000 0.898 19 L CB 0.633 42.432 42.059 -0.432 0.000 1.270 19 L HN 0.009 nan 8.230 nan 0.000 0.500 20 F N -0.090 119.834 119.950 -0.044 0.000 2.513 20 F HA 0.375 4.901 4.527 -0.002 0.000 0.358 20 F C -1.834 173.955 175.800 -0.019 0.000 1.118 20 F CA -1.895 56.065 58.000 -0.066 0.000 1.037 20 F CB 0.894 39.798 39.000 -0.160 0.000 1.276 20 F HN -0.289 nan 8.300 nan 0.000 0.446 21 P HA -0.217 nan 4.420 nan 0.000 0.216 21 P C 1.298 178.652 177.300 0.091 0.000 1.157 21 P CA 1.508 64.652 63.100 0.073 0.000 0.880 21 P CB 0.286 32.006 31.700 0.033 0.000 0.791 22 N N -0.379 118.373 118.700 0.086 0.000 2.137 22 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 22 N C 1.631 177.187 175.510 0.076 0.000 1.017 22 N CA 1.589 54.675 53.050 0.060 0.000 0.859 22 N CB -1.009 37.494 38.487 0.027 0.000 1.002 22 N HN 0.100 nan 8.380 nan 0.000 0.428 23 A N 0.256 123.145 122.820 0.115 0.000 2.186 23 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 23 A C 2.063 179.731 177.584 0.140 0.000 1.159 23 A CA 1.313 53.437 52.037 0.145 0.000 0.680 23 A CB -0.246 18.902 19.000 0.245 0.000 0.787 23 A HN 0.132 nan 8.150 nan 0.000 0.467 24 K N -0.256 120.215 120.400 0.119 0.000 2.374 24 K HA 0.235 4.554 4.320 -0.001 0.000 0.196 24 K C 1.109 177.743 176.600 0.057 0.000 1.023 24 K CA 0.493 56.832 56.287 0.087 0.000 1.103 24 K CB -0.213 32.342 32.500 0.091 0.000 0.848 24 K HN 0.359 nan 8.250 nan 0.000 0.528 25 G N 0.437 109.273 108.800 0.060 0.000 2.744 25 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.257 25 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.257 25 G C 0.041 174.969 174.900 0.047 0.000 1.244 25 G CA -0.253 44.876 45.100 0.049 0.000 0.916 25 G HN 0.405 nan 8.290 nan 0.000 0.564 26 E N -0.446 119.782 120.200 0.046 0.000 2.452 26 E HA 0.025 4.374 4.350 -0.001 0.000 0.197 26 E C 0.186 176.826 176.600 0.065 0.000 1.022 26 E CA 0.051 56.479 56.400 0.046 0.000 0.890 26 E CB 0.338 30.060 29.700 0.037 0.000 0.918 26 E HN 0.356 nan 8.360 nan 0.000 0.496 27 N N 1.773 120.523 118.700 0.083 0.000 2.598 27 N HA 0.096 4.835 4.740 -0.001 0.000 0.309 27 N C -0.506 175.096 175.510 0.154 0.000 1.645 27 N CA -0.009 53.116 53.050 0.124 0.000 0.936 27 N CB 0.805 39.364 38.487 0.120 0.000 1.323 27 N HN 0.055 nan 8.380 nan 0.000 0.497 28 Q N 0.514 120.392 119.800 0.131 0.000 2.312 28 Q HA 0.397 4.736 4.340 -0.001 0.000 0.236 28 Q C -0.021 176.081 176.000 0.170 0.000 0.965 28 Q CA 0.138 56.024 55.803 0.138 0.000 0.894 28 Q CB 1.608 30.404 28.738 0.097 0.000 1.225 28 Q HN 0.123 nan 8.270 nan 0.000 0.478 29 S N 1.768 117.575 115.700 0.178 0.000 2.599 29 S HA 0.645 5.114 4.470 -0.001 0.000 0.294 29 S C -2.360 172.254 174.600 0.023 0.000 1.094 29 S CA -1.132 57.139 58.200 0.117 0.000 0.931 29 S CB 2.117 65.459 63.200 0.236 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.544 nan 4.420 nan 0.000 0.279 30 P C -0.862 176.259 177.300 -0.299 0.000 1.282 30 P CA -0.542 62.220 63.100 -0.564 0.000 0.788 30 P CB 0.453 31.625 31.700 -0.880 0.000 1.139 31 I N -4.767 115.611 120.570 -0.320 0.000 3.279 31 I HA 0.547 4.717 4.170 -0.001 0.000 0.315 31 I C -0.783 175.226 176.117 -0.180 0.000 1.187 31 I CA -1.389 59.787 61.300 -0.207 0.000 0.953 31 I CB 2.313 40.135 38.000 -0.296 0.000 1.279 31 I HN 0.125 nan 8.210 nan 0.000 0.465 32 E N 2.108 122.188 120.200 -0.200 0.000 2.174 32 E HA 0.461 4.810 4.350 -0.001 0.000 0.282 32 E C -1.433 174.902 176.600 -0.441 0.000 0.992 32 E CA -0.809 55.419 56.400 -0.285 0.000 0.803 32 E CB 2.044 31.590 29.700 -0.257 0.000 1.090 32 E HN 0.277 nan 8.360 nan 0.000 0.396 33 L N 4.074 124.991 121.223 -0.511 0.000 2.275 33 L HA 0.198 4.537 4.340 -0.001 0.000 0.288 33 L C -0.352 176.106 176.870 -0.686 0.000 1.046 33 L CA -0.148 54.344 54.840 -0.580 0.000 0.805 33 L CB 0.539 42.189 42.059 -0.682 0.000 1.193 33 L HN 0.469 nan 8.230 nan 0.000 0.426 34 H N 2.162 121.072 119.070 -0.267 0.000 2.762 34 H HA 0.181 4.737 4.556 -0.001 0.000 0.310 34 H C 0.969 176.180 175.328 -0.194 0.000 1.004 34 H CA 0.044 55.974 56.048 -0.198 0.000 1.267 34 H CB 1.409 31.075 29.762 -0.160 0.000 1.437 34 H HN 0.710 nan 8.280 nan 0.000 0.498 35 T N 0.243 114.772 114.554 -0.041 0.000 2.869 35 T HA -0.187 4.162 4.350 -0.001 0.000 0.270 35 T C 1.559 176.186 174.700 -0.120 0.000 1.082 35 T CA 1.122 63.246 62.100 0.039 0.000 1.123 35 T CB 0.154 69.186 68.868 0.274 0.000 0.856 35 T HN 0.355 nan 8.240 nan 0.000 0.499 36 K N 1.209 121.385 120.400 -0.373 0.000 2.097 36 K HA -0.027 4.292 4.320 -0.001 0.000 0.205 36 K C 1.740 178.204 176.600 -0.227 0.000 1.050 36 K CA 1.541 57.482 56.287 -0.577 0.000 0.938 36 K CB 0.039 32.301 32.500 -0.398 0.000 0.718 36 K HN 0.478 nan 8.250 nan 0.000 0.442 37 D N 0.070 120.397 120.400 -0.122 0.000 2.369 37 D HA 0.084 4.724 4.640 -0.001 0.000 0.211 37 D C 0.127 176.398 176.300 -0.047 0.000 1.077 37 D CA 0.198 54.154 54.000 -0.073 0.000 0.842 37 D CB 0.530 41.295 40.800 -0.058 0.000 0.947 37 D HN 0.154 nan 8.370 nan 0.000 0.509 38 I N 2.453 123.001 120.570 -0.036 0.000 2.371 38 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 38 I C 0.589 176.721 176.117 0.025 0.000 1.028 38 I CA -0.552 60.746 61.300 -0.004 0.000 1.345 38 I CB 0.745 38.753 38.000 0.013 0.000 1.407 38 I HN -0.217 nan 8.210 nan 0.000 0.501 39 R N 4.607 125.118 120.500 0.018 0.000 2.474 39 R HA 0.407 4.746 4.340 -0.001 0.000 0.295 39 R C -0.434 175.880 176.300 0.023 0.000 0.980 39 R CA -0.755 55.357 56.100 0.020 0.000 0.934 39 R CB 0.985 31.285 30.300 0.001 0.000 1.101 39 R HN 0.502 nan 8.270 nan 0.000 0.469 40 H N 0.940 119.964 119.070 -0.077 0.000 2.764 40 H HA 0.169 4.724 4.556 -0.001 0.000 0.341 40 H C -1.183 174.101 175.328 -0.073 0.000 1.072 40 H CA 0.041 56.018 56.048 -0.118 0.000 1.444 40 H CB 1.075 30.772 29.762 -0.108 0.000 1.458 40 H HN 0.709 nan 8.280 nan 0.000 0.572 41 D N 5.654 125.720 120.400 -0.557 0.000 2.420 41 D HA 0.234 4.874 4.640 -0.001 0.000 0.255 41 D C -2.077 173.903 176.300 -0.534 0.000 1.185 41 D CA -2.385 51.354 54.000 -0.436 0.000 0.904 41 D CB 1.464 42.158 40.800 -0.177 0.000 1.102 41 D HN 0.370 nan 8.370 nan 0.000 0.534 42 P HA -0.093 nan 4.420 nan 0.000 0.222 42 P C 1.019 178.248 177.300 -0.117 0.000 1.142 42 P CA 0.785 63.714 63.100 -0.285 0.000 0.788 42 P CB 0.400 32.012 31.700 -0.146 0.000 0.767 43 S N -0.920 114.715 115.700 -0.108 0.000 2.453 43 S HA -0.007 4.463 4.470 -0.001 0.000 0.231 43 S C 0.870 175.469 174.600 -0.002 0.000 1.005 43 S CA 0.399 58.576 58.200 -0.038 0.000 0.949 43 S CB -0.675 62.508 63.200 -0.028 0.000 0.774 43 S HN 0.173 nan 8.310 nan 0.000 0.510 44 L N 2.977 124.191 121.223 -0.015 0.000 2.565 44 L HA 0.104 4.444 4.340 -0.001 0.000 0.275 44 L C 0.392 177.328 176.870 0.110 0.000 1.137 44 L CA -0.008 54.874 54.840 0.069 0.000 0.915 44 L CB -0.034 42.025 42.059 0.000 0.000 1.232 44 L HN 0.270 nan 8.230 nan 0.000 0.473 45 Q N 4.628 124.516 119.800 0.146 0.000 2.260 45 Q HA 0.359 4.698 4.340 -0.001 0.000 0.238 45 Q C -2.190 173.931 176.000 0.201 0.000 0.948 45 Q CA -1.955 53.923 55.803 0.125 0.000 0.895 45 Q CB 0.713 29.496 28.738 0.075 0.000 1.218 45 Q HN 0.352 nan 8.270 nan 0.000 0.470 46 P HA -0.069 nan 4.420 nan 0.000 0.268 46 P C -1.064 176.237 177.300 0.001 0.000 1.205 46 P CA 0.097 63.218 63.100 0.034 0.000 0.771 46 P CB 0.298 31.947 31.700 -0.085 0.000 0.858 47 W N 1.590 122.843 121.300 -0.078 0.000 2.516 47 W HA 0.666 5.326 4.660 -0.001 0.000 0.343 47 W C -0.715 175.715 176.519 -0.148 0.000 1.094 47 W CA -0.936 56.300 57.345 -0.182 0.000 1.250 47 W CB 0.532 29.773 29.460 -0.366 0.000 1.308 47 W HN 0.432 nan 8.180 nan 0.000 0.588 48 S N 0.882 116.645 115.700 0.104 0.000 2.588 48 S HA 0.745 5.214 4.470 -0.001 0.000 0.275 48 S C -0.869 173.800 174.600 0.115 0.000 1.130 48 S CA -0.809 57.373 58.200 -0.030 0.000 0.855 48 S CB 1.523 64.662 63.200 -0.102 0.000 1.116 48 S HN 1.068 nan 8.310 nan 0.000 0.472 49 V N -1.218 118.707 119.914 0.017 0.000 2.769 49 V HA 0.921 5.040 4.120 -0.001 0.000 0.312 49 V C -0.571 175.439 176.094 -0.141 0.000 1.061 49 V CA -0.654 61.571 62.300 -0.125 0.000 0.931 49 V CB 1.795 33.281 31.823 -0.562 0.000 1.010 49 V HN 0.953 nan 8.190 nan 0.000 0.433 50 S N 3.361 119.040 115.700 -0.035 0.000 2.060 50 S HA 0.492 4.961 4.470 -0.001 0.000 0.156 50 S C -0.647 174.083 174.600 0.217 0.000 1.690 50 S CA -0.329 57.901 58.200 0.051 0.000 1.238 50 S CB -0.340 62.896 63.200 0.061 0.000 1.150 50 S HN 0.737 nan 8.310 nan 0.000 0.437 51 Y N 1.467 121.775 120.300 0.013 0.000 2.299 51 Y HA 0.292 4.841 4.550 -0.001 0.000 0.326 51 Y C 0.480 176.386 175.900 0.009 0.000 1.164 51 Y CA -0.989 57.105 58.100 -0.010 0.000 1.234 51 Y CB 0.783 39.212 38.460 -0.051 0.000 1.219 51 Y HN 0.293 nan 8.280 nan 0.000 0.497 52 D N 1.847 122.355 120.400 0.180 0.000 2.392 52 D HA 0.176 4.816 4.640 -0.001 0.000 0.228 52 D C 0.842 177.244 176.300 0.170 0.000 1.074 52 D CA -0.313 53.769 54.000 0.137 0.000 0.838 52 D CB 1.538 42.401 40.800 0.104 0.000 1.067 52 D HN 0.798 nan 8.370 nan 0.000 0.511 53 G N 2.837 111.720 108.800 0.137 0.000 2.442 53 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 53 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 53 G C 1.288 176.269 174.900 0.133 0.000 1.141 53 G CA 0.688 45.874 45.100 0.144 0.000 0.763 53 G HN 0.586 nan 8.290 nan 0.000 0.554 54 G N 0.447 109.302 108.800 0.093 0.000 2.776 54 G HA2 0.041 4.000 3.960 -0.001 0.000 0.209 54 G HA3 0.041 4.000 3.960 -0.001 0.000 0.209 54 G C 1.880 176.825 174.900 0.075 0.000 1.145 54 G CA 1.299 46.438 45.100 0.064 0.000 0.791 54 G HN 0.663 nan 8.290 nan 0.000 0.530 55 S N -0.315 115.468 115.700 0.137 0.000 2.528 55 S HA 0.514 4.983 4.470 -0.001 0.000 0.219 55 S C 1.325 175.992 174.600 0.111 0.000 0.985 55 S CA 0.353 58.646 58.200 0.155 0.000 0.914 55 S CB 0.161 63.485 63.200 0.207 0.000 0.776 55 S HN 0.496 nan 8.310 nan 0.000 0.526 56 A N 1.551 124.363 122.820 -0.014 0.000 2.477 56 A HA 0.481 4.800 4.320 -0.001 0.000 0.246 56 A C 0.914 178.344 177.584 -0.256 0.000 1.078 56 A CA -0.327 51.417 52.037 -0.489 0.000 0.770 56 A CB 0.405 19.208 19.000 -0.329 0.000 1.011 56 A HN 0.509 nan 8.150 nan 0.000 0.494 57 K N 0.552 120.783 120.400 -0.281 0.000 2.418 57 K HA 0.181 4.500 4.320 -0.001 0.000 0.208 57 K C -0.251 176.302 176.600 -0.078 0.000 1.261 57 K CA 0.725 56.935 56.287 -0.129 0.000 0.874 57 K CB 0.589 33.032 32.500 -0.095 0.000 1.451 57 K HN 0.660 nan 8.250 nan 0.000 0.466 58 T N 1.095 115.584 114.554 -0.110 0.000 2.909 58 T HA 0.479 4.828 4.350 -0.001 0.000 0.299 58 T C -1.245 173.371 174.700 -0.140 0.000 1.073 58 T CA -0.594 61.462 62.100 -0.074 0.000 0.999 58 T CB 2.299 71.117 68.868 -0.082 0.000 1.098 58 T HN 0.074 nan 8.240 nan 0.000 0.477 59 I N 3.552 124.029 120.570 -0.155 0.000 2.474 59 I HA 0.706 4.875 4.170 -0.001 0.000 0.294 59 I C -1.612 174.383 176.117 -0.204 0.000 1.005 59 I CA -1.152 59.966 61.300 -0.304 0.000 1.113 59 I CB 0.971 38.618 38.000 -0.588 0.000 1.289 59 I HN 0.629 nan 8.210 nan 0.000 0.436 60 L N 5.281 126.401 121.223 -0.172 0.000 2.403 60 L HA 0.684 5.023 4.340 -0.001 0.000 0.253 60 L C -1.319 175.507 176.870 -0.074 0.000 1.045 60 L CA -0.704 54.069 54.840 -0.112 0.000 0.845 60 L CB 1.530 43.535 42.059 -0.090 0.000 1.447 60 L HN 0.490 nan 8.230 nan 0.000 0.411 61 N N 1.208 119.875 118.700 -0.053 0.000 2.531 61 N HA 0.292 5.031 4.740 -0.001 0.000 0.268 61 N C -0.850 174.644 175.510 -0.027 0.000 1.023 61 N CA -0.397 52.642 53.050 -0.018 0.000 0.896 61 N CB 0.944 39.421 38.487 -0.015 0.000 1.233 61 N HN 0.864 nan 8.380 nan 0.000 0.512 62 N N 2.996 121.679 118.700 -0.028 0.000 2.251 62 N HA 0.158 4.897 4.740 -0.001 0.000 0.217 62 N C 0.994 176.459 175.510 -0.075 0.000 1.124 62 N CA 0.415 53.430 53.050 -0.058 0.000 0.843 62 N CB -0.069 38.375 38.487 -0.072 0.000 1.024 62 N HN 0.710 nan 8.380 nan 0.000 0.501 63 G N 0.589 109.368 108.800 -0.034 0.000 2.234 63 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.260 63 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.260 63 G C 0.920 175.808 174.900 -0.020 0.000 0.987 63 G CA 0.707 45.791 45.100 -0.027 0.000 0.625 63 G HN 0.508 nan 8.290 nan 0.000 0.532 64 K N -0.926 119.455 120.400 -0.032 0.000 2.399 64 K HA 0.432 4.751 4.320 -0.001 0.000 0.196 64 K C 0.774 177.390 176.600 0.025 0.000 1.103 64 K CA 0.982 57.292 56.287 0.039 0.000 0.986 64 K CB 1.120 33.599 32.500 -0.035 0.000 0.952 64 K HN 0.346 nan 8.250 nan 0.000 0.541 65 T N -0.802 113.774 114.554 0.035 0.000 2.663 65 T HA 0.243 4.592 4.350 -0.001 0.000 0.305 65 T C -1.855 172.952 174.700 0.178 0.000 1.660 65 T CA -0.839 61.304 62.100 0.072 0.000 0.976 65 T CB 0.664 69.547 68.868 0.026 0.000 1.705 65 T HN 0.247 nan 8.240 nan 0.000 0.494 66 C N 2.353 121.837 119.300 0.307 0.000 2.298 66 C HA 0.937 5.396 4.460 -0.001 0.000 0.323 66 C C -0.153 174.944 174.990 0.179 0.000 1.284 66 C CA -0.870 58.276 59.018 0.214 0.000 1.577 66 C CB -0.026 27.859 27.740 0.242 0.000 2.249 66 C HN 1.011 nan 8.230 nan 0.000 0.497 67 R N 2.904 123.420 120.500 0.027 0.000 2.686 67 R HA 0.784 5.124 4.340 -0.001 0.000 0.286 67 R C -1.723 174.423 176.300 -0.256 0.000 0.969 67 R CA -0.461 55.602 56.100 -0.062 0.000 0.898 67 R CB 2.111 32.404 30.300 -0.011 0.000 1.183 67 R HN 0.739 nan 8.270 nan 0.000 0.456 68 V N 4.341 123.946 119.914 -0.515 0.000 2.398 68 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 68 V C -0.216 175.670 176.094 -0.346 0.000 1.026 68 V CA -0.708 61.239 62.300 -0.589 0.000 0.868 68 V CB 1.743 32.942 31.823 -1.039 0.000 0.982 68 V HN 0.501 nan 8.190 nan 0.000 0.443 69 V N 5.396 125.137 119.914 -0.288 0.000 2.532 69 V HA 0.562 4.681 4.120 -0.001 0.000 0.295 69 V C -0.488 175.436 176.094 -0.283 0.000 1.041 69 V CA -0.427 61.782 62.300 -0.152 0.000 0.926 69 V CB 1.502 33.254 31.823 -0.118 0.000 0.992 69 V HN 0.640 nan 8.190 nan 0.000 0.457 70 F N 1.062 120.981 119.950 -0.051 0.000 2.575 70 F HA 0.440 4.966 4.527 -0.001 0.000 0.330 70 F C 0.254 176.030 175.800 -0.038 0.000 1.056 70 F CA -1.072 56.907 58.000 -0.036 0.000 0.964 70 F CB 1.211 40.176 39.000 -0.059 0.000 1.258 70 F HN 0.458 nan 8.300 nan 0.000 0.484 71 D N 1.310 121.789 120.400 0.133 0.000 2.338 71 D HA 0.115 4.754 4.640 -0.001 0.000 0.255 71 D C -0.271 176.031 176.300 0.004 0.000 1.237 71 D CA -0.126 53.902 54.000 0.046 0.000 0.883 71 D CB 0.313 41.118 40.800 0.010 0.000 1.087 71 D HN 0.508 nan 8.370 nan 0.000 0.485 72 D N 1.080 121.516 120.400 0.061 0.000 2.696 72 D HA -0.027 4.612 4.640 -0.001 0.000 0.269 72 D C 1.076 177.471 176.300 0.158 0.000 1.319 72 D CA -0.220 53.833 54.000 0.089 0.000 0.826 72 D CB -0.386 40.587 40.800 0.290 0.000 1.086 72 D HN 0.307 nan 8.370 nan 0.000 0.481 73 T N -2.564 112.057 114.554 0.111 0.000 3.035 73 T HA 0.047 4.396 4.350 -0.001 0.000 0.268 73 T C 0.606 175.483 174.700 0.295 0.000 1.109 73 T CA 0.741 62.974 62.100 0.222 0.000 1.119 73 T CB -0.733 68.281 68.868 0.244 0.000 0.900 73 T HN 0.466 nan 8.240 nan 0.000 0.503 74 Y N -1.799 118.551 120.300 0.082 0.000 2.764 74 Y HA 0.579 5.128 4.550 -0.002 0.000 0.331 74 Y C -1.630 174.272 175.900 0.004 0.000 1.280 74 Y CA -1.873 56.248 58.100 0.037 0.000 1.065 74 Y CB 0.310 38.791 38.460 0.036 0.000 1.319 74 Y HN -0.262 nan 8.280 nan 0.000 0.453 75 D N 2.380 122.850 120.400 0.117 0.000 2.489 75 D HA 0.184 4.823 4.640 -0.001 0.000 0.237 75 D C 0.341 176.617 176.300 -0.041 0.000 1.212 75 D CA 0.279 54.273 54.000 -0.010 0.000 1.058 75 D CB 0.430 41.250 40.800 0.034 0.000 1.098 75 D HN 0.580 nan 8.370 nan 0.000 0.509 76 R N 0.302 120.657 120.500 -0.241 0.000 2.015 76 R HA 0.102 4.442 4.340 -0.001 0.000 0.212 76 R C 0.533 176.818 176.300 -0.025 0.000 1.304 76 R CA 0.089 56.084 56.100 -0.174 0.000 1.040 76 R CB 0.014 30.117 30.300 -0.327 0.000 0.915 76 R HN 0.017 nan 8.270 nan 0.000 0.465 77 S N 2.024 117.702 115.700 -0.037 0.000 2.410 77 S HA 0.354 4.823 4.470 -0.001 0.000 0.304 77 S C -0.204 174.477 174.600 0.136 0.000 1.095 77 S CA -0.321 57.915 58.200 0.060 0.000 1.089 77 S CB 0.954 64.045 63.200 -0.182 0.000 0.968 77 S HN 0.118 nan 8.310 nan 0.000 0.480 78 M N 3.053 122.795 119.600 0.236 0.000 2.578 78 M HA 0.552 5.031 4.480 -0.001 0.000 0.321 78 M C -0.755 175.703 176.300 0.264 0.000 1.182 78 M CA -1.127 54.296 55.300 0.205 0.000 0.965 78 M CB 1.267 33.925 32.600 0.097 0.000 1.694 78 M HN 0.511 nan 8.290 nan 0.000 0.461 79 L N 3.678 125.007 121.223 0.178 0.000 2.349 79 L HA 0.711 5.050 4.340 -0.001 0.000 0.278 79 L C -0.666 176.193 176.870 -0.018 0.000 0.996 79 L CA -0.061 54.789 54.840 0.016 0.000 0.825 79 L CB 1.007 42.845 42.059 -0.367 0.000 1.243 79 L HN 0.835 nan 8.230 nan 0.000 0.412 80 R N 3.408 123.911 120.500 0.006 0.000 2.817 80 R HA 1.002 5.341 4.340 -0.001 0.000 0.268 80 R C -0.016 176.295 176.300 0.017 0.000 1.027 80 R CA -0.511 55.592 56.100 0.005 0.000 0.928 80 R CB 1.078 31.394 30.300 0.026 0.000 1.228 80 R HN 1.066 nan 8.270 nan 0.000 0.469 81 G N -0.351 108.453 108.800 0.007 0.000 2.584 81 G HA2 0.242 4.201 3.960 -0.001 0.000 0.229 81 G HA3 0.242 4.201 3.960 -0.001 0.000 0.229 81 G C 0.477 175.389 174.900 0.019 0.000 1.320 81 G CA -0.073 45.044 45.100 0.027 0.000 0.891 81 G HN 1.846 nan 8.290 nan 0.000 0.573 82 G N -0.912 107.938 108.800 0.083 0.000 2.566 82 G HA2 0.041 4.000 3.960 -0.001 0.000 0.280 82 G HA3 0.041 4.000 3.960 -0.001 0.000 0.280 82 G C -0.489 174.456 174.900 0.075 0.000 1.225 82 G CA 1.341 46.504 45.100 0.104 0.000 0.966 82 G HN 1.604 nan 8.290 nan 0.000 0.560 83 P HA 0.244 nan 4.420 nan 0.000 0.255 83 P C 0.792 178.074 177.300 -0.031 0.000 1.248 83 P CA 0.080 63.201 63.100 0.035 0.000 0.807 83 P CB -0.012 31.732 31.700 0.073 0.000 1.150 84 L N 2.485 123.647 121.223 -0.103 0.000 2.426 84 L HA 0.164 4.503 4.340 -0.001 0.000 0.271 84 L C -0.566 176.310 176.870 0.011 0.000 1.169 84 L CA -1.429 53.336 54.840 -0.125 0.000 0.836 84 L CB 0.095 41.966 42.059 -0.313 0.000 1.112 84 L HN -0.121 nan 8.230 nan 0.000 0.465 85 P HA 0.140 nan 4.420 nan 0.000 0.249 85 P C 0.320 177.666 177.300 0.076 0.000 1.229 85 P CA 0.367 63.516 63.100 0.081 0.000 0.788 85 P CB 0.816 32.570 31.700 0.089 0.000 1.072 86 G N -0.055 108.824 108.800 0.131 0.000 2.340 86 G HA2 0.392 4.351 3.960 -0.001 0.000 0.299 86 G HA3 0.392 4.351 3.960 -0.001 0.000 0.299 86 G C -3.546 171.457 174.900 0.172 0.000 1.291 86 G CA -0.837 44.314 45.100 0.085 0.000 0.841 86 G HN -0.269 nan 8.290 nan 0.000 0.500 87 P HA 0.499 nan 4.420 nan 0.000 0.278 87 P C -1.276 176.132 177.300 0.181 0.000 1.238 87 P CA -0.106 63.067 63.100 0.121 0.000 0.794 87 P CB 0.534 32.248 31.700 0.024 0.000 0.955 88 Y N 0.344 120.570 120.300 -0.123 0.000 2.485 88 Y HA 0.472 5.021 4.550 -0.001 0.000 0.345 88 Y C 1.015 176.848 175.900 -0.112 0.000 0.998 88 Y CA -1.149 56.862 58.100 -0.148 0.000 1.059 88 Y CB 2.190 40.586 38.460 -0.108 0.000 1.234 88 Y HN 0.055 nan 8.280 nan 0.000 0.461 89 R N 2.089 122.480 120.500 -0.181 0.000 2.297 89 R HA 0.310 4.649 4.340 -0.001 0.000 0.308 89 R C -1.164 175.128 176.300 -0.012 0.000 1.029 89 R CA -0.967 55.013 56.100 -0.201 0.000 0.929 89 R CB 1.157 31.121 30.300 -0.560 0.000 1.046 89 R HN 0.411 nan 8.270 nan 0.000 0.461 90 L N 3.367 124.566 121.223 -0.039 0.000 2.360 90 L HA 0.131 4.470 4.340 -0.001 0.000 0.276 90 L C 1.084 177.870 176.870 -0.140 0.000 1.121 90 L CA 0.793 55.435 54.840 -0.331 0.000 0.845 90 L CB 0.661 42.299 42.059 -0.702 0.000 1.143 90 L HN 0.652 nan 8.230 nan 0.000 0.452 91 R N 2.379 122.868 120.500 -0.019 0.000 2.225 91 R HA 0.241 4.580 4.340 -0.001 0.000 0.194 91 R C -0.580 175.824 176.300 0.173 0.000 0.949 91 R CA 0.641 56.833 56.100 0.154 0.000 1.088 91 R CB 0.486 30.939 30.300 0.256 0.000 1.106 91 R HN 0.891 nan 8.270 nan 0.000 0.566 92 Q N -0.894 118.993 119.800 0.146 0.000 2.829 92 Q HA 0.299 4.639 4.340 -0.001 0.000 0.296 92 Q C -1.371 174.788 176.000 0.266 0.000 0.893 92 Q CA -1.052 54.895 55.803 0.240 0.000 0.772 92 Q CB 0.928 29.745 28.738 0.131 0.000 1.489 92 Q HN 0.124 nan 8.270 nan 0.000 0.420 93 F N -1.065 119.011 119.950 0.210 0.000 2.613 93 F HA 0.922 5.448 4.527 -0.001 0.000 0.310 93 F C -1.024 174.848 175.800 0.120 0.000 1.085 93 F CA -0.704 57.351 58.000 0.092 0.000 0.945 93 F CB 2.166 41.202 39.000 0.060 0.000 1.298 93 F HN 0.888 nan 8.300 nan 0.000 0.455 94 H N 1.825 121.148 119.070 0.422 0.000 2.918 94 H HA 0.664 5.219 4.556 -0.001 0.000 0.303 94 H C -2.069 173.375 175.328 0.193 0.000 1.380 94 H CA -1.135 55.056 56.048 0.240 0.000 1.134 94 H CB 1.509 31.329 29.762 0.097 0.000 1.842 94 H HN 0.696 nan 8.280 nan 0.000 0.533 95 L N 0.802 122.171 121.223 0.243 0.000 2.283 95 L HA 0.459 4.798 4.340 -0.001 0.000 0.259 95 L C -0.287 176.549 176.870 -0.057 0.000 1.027 95 L CA -0.609 54.331 54.840 0.167 0.000 0.828 95 L CB 1.738 44.094 42.059 0.495 0.000 1.380 95 L HN 0.735 nan 8.230 nan 0.000 0.425 96 H N -0.006 119.206 119.070 0.237 0.000 2.679 96 H HA 0.512 5.067 4.556 -0.001 0.000 0.360 96 H C -1.295 174.174 175.328 0.237 0.000 1.105 96 H CA -0.428 55.649 56.048 0.048 0.000 1.196 96 H CB 2.307 32.125 29.762 0.094 0.000 1.636 96 H HN 0.704 nan 8.280 nan 0.000 0.531 97 W N 1.231 122.683 121.300 0.252 0.000 3.025 97 W HA 0.676 5.335 4.660 -0.002 0.000 0.343 97 W C -0.696 175.920 176.519 0.162 0.000 1.246 97 W CA -1.315 56.112 57.345 0.138 0.000 1.178 97 W CB 0.430 29.955 29.460 0.108 0.000 1.463 97 W HN 0.719 nan 8.180 nan 0.000 0.578 98 G N -0.168 108.758 108.800 0.209 0.000 2.753 98 G HA2 0.426 4.385 3.960 -0.001 0.000 0.285 98 G HA3 0.426 4.385 3.960 -0.001 0.000 0.285 98 G C 0.324 175.333 174.900 0.181 0.000 1.344 98 G CA -0.379 44.769 45.100 0.079 0.000 1.050 98 G HN 0.982 nan 8.290 nan 0.000 0.532 99 S N -1.625 114.196 115.700 0.203 0.000 2.496 99 S HA 0.194 4.663 4.470 -0.001 0.000 0.224 99 S C 0.982 175.666 174.600 0.140 0.000 0.996 99 S CA 0.800 59.141 58.200 0.235 0.000 0.927 99 S CB -0.319 63.059 63.200 0.297 0.000 0.774 99 S HN 1.227 nan 8.310 nan 0.000 0.524 100 S N -0.068 115.640 115.700 0.012 0.000 2.607 100 S HA 0.493 4.962 4.470 -0.001 0.000 0.273 100 S C -0.622 173.918 174.600 -0.101 0.000 1.148 100 S CA -0.735 57.481 58.200 0.026 0.000 0.833 100 S CB 1.236 64.523 63.200 0.146 0.000 1.130 100 S HN -0.065 nan 8.310 nan 0.000 0.470 101 D N 1.454 121.838 120.400 -0.026 0.000 2.265 101 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 101 D C 1.414 177.688 176.300 -0.044 0.000 0.977 101 D CA 1.477 55.456 54.000 -0.035 0.000 0.871 101 D CB -0.292 40.505 40.800 -0.005 0.000 0.925 101 D HN 0.825 nan 8.370 nan 0.000 0.485 102 D N 0.062 120.467 120.400 0.008 0.000 2.371 102 D HA -0.129 4.510 4.640 -0.001 0.000 0.221 102 D C 0.790 177.125 176.300 0.058 0.000 0.986 102 D CA 0.649 54.671 54.000 0.037 0.000 0.899 102 D CB -0.032 40.820 40.800 0.087 0.000 0.902 102 D HN 0.399 nan 8.370 nan 0.000 0.530 103 H N -4.236 114.772 119.070 -0.102 0.000 2.902 103 H HA 0.456 5.011 4.556 -0.001 0.000 0.297 103 H C 0.335 175.541 175.328 -0.204 0.000 1.406 103 H CA -0.185 55.736 56.048 -0.212 0.000 1.134 103 H CB 1.356 30.946 29.762 -0.288 0.000 1.833 103 H HN -0.025 nan 8.280 nan 0.000 0.527 104 G N 0.262 108.783 108.800 -0.466 0.000 3.110 104 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.205 104 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.205 104 G C 0.154 174.936 174.900 -0.197 0.000 1.019 104 G CA 0.258 45.121 45.100 -0.395 0.000 0.826 104 G HN 1.105 nan 8.290 nan 0.000 0.481 105 S N 0.387 116.040 115.700 -0.078 0.000 2.603 105 S HA 0.583 5.052 4.470 -0.001 0.000 0.268 105 S C 0.878 175.520 174.600 0.070 0.000 1.317 105 S CA 0.544 58.835 58.200 0.151 0.000 1.012 105 S CB 2.036 65.468 63.200 0.386 0.000 0.926 105 S HN 0.340 nan 8.310 nan 0.000 0.539 106 E N 0.664 120.989 120.200 0.208 0.000 2.102 106 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 106 E C -0.095 176.510 176.600 0.008 0.000 0.971 106 E CA 0.661 57.134 56.400 0.122 0.000 0.821 106 E CB -0.092 29.659 29.700 0.085 0.000 0.777 106 E HN 0.763 nan 8.360 nan 0.000 0.460 107 H N 0.229 119.430 119.070 0.218 0.000 2.505 107 H HA 0.221 4.777 4.556 -0.001 0.000 0.351 107 H C 0.040 175.474 175.328 0.176 0.000 1.151 107 H CA 0.142 56.292 56.048 0.170 0.000 1.339 107 H CB 1.310 31.210 29.762 0.230 0.000 1.483 107 H HN -0.020 nan 8.280 nan 0.000 0.558 108 T N -1.095 113.517 114.554 0.098 0.000 2.906 108 T HA 0.657 5.006 4.350 -0.001 0.000 0.295 108 T C -1.073 173.509 174.700 -0.196 0.000 1.075 108 T CA -0.951 61.098 62.100 -0.085 0.000 1.005 108 T CB 1.191 69.978 68.868 -0.135 0.000 1.136 108 T HN 0.290 nan 8.240 nan 0.000 0.498 109 V N 2.002 121.767 119.914 -0.249 0.000 2.482 109 V HA 0.397 4.517 4.120 -0.001 0.000 0.295 109 V C -0.719 175.243 176.094 -0.220 0.000 1.026 109 V CA -0.782 61.338 62.300 -0.300 0.000 0.856 109 V CB 1.020 32.693 31.823 -0.250 0.000 1.001 109 V HN 1.109 nan 8.190 nan 0.000 0.424 110 D N 4.272 124.528 120.400 -0.240 0.000 2.708 110 D HA -0.190 4.450 4.640 -0.001 0.000 0.236 110 D C 1.394 177.660 176.300 -0.057 0.000 1.146 110 D CA 2.012 55.974 54.000 -0.062 0.000 0.662 110 D CB -1.105 39.701 40.800 0.009 0.000 1.059 110 D HN 1.437 nan 8.370 nan 0.000 0.428 111 G N -2.475 106.262 108.800 -0.104 0.000 2.267 111 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.257 111 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.257 111 G C 0.489 175.305 174.900 -0.141 0.000 0.998 111 G CA 0.231 45.281 45.100 -0.084 0.000 0.620 111 G HN 0.677 nan 8.290 nan 0.000 0.529 112 V N 2.848 122.651 119.914 -0.186 0.000 2.555 112 V HA 0.467 4.587 4.120 -0.001 0.000 0.286 112 V C 0.736 176.605 176.094 -0.376 0.000 1.044 112 V CA 0.642 62.767 62.300 -0.292 0.000 1.026 112 V CB 1.220 32.837 31.823 -0.343 0.000 0.981 112 V HN 0.640 nan 8.190 nan 0.000 0.480 113 K N 4.378 124.542 120.400 -0.393 0.000 2.203 113 K HA 0.679 4.998 4.320 -0.001 0.000 0.251 113 K C -1.492 174.829 176.600 -0.465 0.000 0.944 113 K CA -0.873 55.221 56.287 -0.322 0.000 0.829 113 K CB 1.616 33.990 32.500 -0.211 0.000 1.125 113 K HN 0.389 nan 8.250 nan 0.000 0.430 114 Y N 0.028 120.234 120.300 -0.156 0.000 2.568 114 Y HA 0.371 4.920 4.550 -0.001 0.000 0.327 114 Y C 1.417 177.287 175.900 -0.049 0.000 1.163 114 Y CA -0.558 57.493 58.100 -0.081 0.000 1.219 114 Y CB 1.587 40.039 38.460 -0.013 0.000 1.308 114 Y HN 0.841 nan 8.280 nan 0.000 0.503 115 A N 0.655 123.557 122.820 0.136 0.000 2.067 115 A HA 0.401 4.720 4.320 -0.001 0.000 0.219 115 A C 0.754 178.405 177.584 0.112 0.000 1.158 115 A CA 1.568 53.638 52.037 0.055 0.000 0.661 115 A CB -0.541 18.490 19.000 0.051 0.000 0.801 115 A HN 0.808 nan 8.150 nan 0.000 0.452 116 A N -1.759 121.178 122.820 0.195 0.000 2.540 116 A HA 0.647 4.966 4.320 -0.001 0.000 0.291 116 A C -1.095 176.638 177.584 0.248 0.000 1.083 116 A CA -0.253 51.929 52.037 0.242 0.000 0.650 116 A CB 0.566 19.724 19.000 0.265 0.000 1.292 116 A HN 0.205 nan 8.150 nan 0.000 0.435 117 E N -0.161 120.170 120.200 0.218 0.000 2.290 117 E HA 0.536 4.885 4.350 -0.001 0.000 0.274 117 E C -2.050 174.530 176.600 -0.034 0.000 0.889 117 E CA -0.635 55.835 56.400 0.117 0.000 0.760 117 E CB 1.847 31.657 29.700 0.183 0.000 1.206 117 E HN 0.768 nan 8.360 nan 0.000 0.419 118 L N 4.573 125.761 121.223 -0.058 0.000 2.295 118 L HA 0.433 4.772 4.340 -0.001 0.000 0.285 118 L C -1.492 175.386 176.870 0.014 0.000 1.035 118 L CA -0.142 54.653 54.840 -0.074 0.000 0.806 118 L CB 1.038 43.052 42.059 -0.075 0.000 1.214 118 L HN 0.627 nan 8.230 nan 0.000 0.426 119 H N 5.548 124.561 119.070 -0.094 0.000 2.587 119 H HA 0.472 5.027 4.556 -0.001 0.000 0.325 119 H C -1.085 174.180 175.328 -0.105 0.000 1.012 119 H CA -0.890 55.094 56.048 -0.107 0.000 1.213 119 H CB 1.423 31.093 29.762 -0.154 0.000 1.431 119 H HN 0.457 nan 8.280 nan 0.000 0.492 120 L N 4.634 125.926 121.223 0.114 0.000 2.262 120 L HA 0.229 4.568 4.340 -0.001 0.000 0.288 120 L C -0.421 176.466 176.870 0.028 0.000 1.035 120 L CA -0.570 54.325 54.840 0.092 0.000 0.820 120 L CB 1.193 43.339 42.059 0.146 0.000 1.204 120 L HN 0.386 nan 8.230 nan 0.000 0.424 121 V N 3.038 122.957 119.914 0.009 0.000 2.432 121 V HA 0.378 4.497 4.120 -0.001 0.000 0.275 121 V C -0.280 175.807 176.094 -0.013 0.000 1.043 121 V CA -0.608 61.743 62.300 0.085 0.000 0.925 121 V CB 0.634 32.599 31.823 0.237 0.000 0.985 121 V HN 0.657 nan 8.190 nan 0.000 0.466 122 H N 3.298 122.490 119.070 0.204 0.000 2.855 122 H HA 0.772 5.328 4.556 -0.001 0.000 0.363 122 H C -0.657 174.961 175.328 0.483 0.000 1.185 122 H CA -0.750 55.469 56.048 0.284 0.000 1.174 122 H CB 1.787 31.662 29.762 0.188 0.000 1.857 122 H HN 0.779 nan 8.280 nan 0.000 0.565 123 W N 0.004 121.526 121.300 0.370 0.000 3.118 123 W HA 0.408 5.068 4.660 -0.001 0.000 0.328 123 W C -1.280 175.085 176.519 -0.257 0.000 1.239 123 W CA -0.804 56.629 57.345 0.145 0.000 1.176 123 W CB 1.230 30.779 29.460 0.150 0.000 1.433 123 W HN 0.426 nan 8.180 nan 0.000 0.562 124 N N 3.166 121.605 118.700 -0.435 0.000 2.411 124 N HA 0.329 5.069 4.740 -0.001 0.000 0.259 124 N C -2.297 172.971 175.510 -0.404 0.000 1.103 124 N CA -1.455 51.076 53.050 -0.866 0.000 0.954 124 N CB 1.045 39.002 38.487 -0.883 0.000 1.085 124 N HN -0.018 nan 8.380 nan 0.000 0.485 128 Y N 1.932 122.273 120.300 0.068 0.000 2.495 128 Y HA 0.145 4.694 4.550 -0.001 0.000 0.293 128 Y C 0.663 176.645 175.900 0.136 0.000 1.186 128 Y CA -0.419 57.732 58.100 0.086 0.000 1.266 128 Y CB 0.220 38.719 38.460 0.064 0.000 1.101 128 Y HN 0.111 nan 8.280 nan 0.000 0.517 129 N N -0.274 118.597 118.700 0.285 0.000 2.624 129 N HA -0.206 4.533 4.740 -0.001 0.000 0.222 129 N C 0.311 176.015 175.510 0.324 0.000 0.908 129 N CA 2.174 55.378 53.050 0.256 0.000 1.919 129 N CB -1.191 37.391 38.487 0.159 0.000 0.893 129 N HN 0.465 nan 8.380 nan 0.000 0.549 130 T N -3.725 110.966 114.554 0.229 0.000 2.982 130 T HA 0.504 4.854 4.350 -0.001 0.000 0.321 130 T C 0.493 174.962 174.700 -0.385 0.000 1.229 130 T CA -0.402 61.663 62.100 -0.059 0.000 1.044 130 T CB 1.222 70.076 68.868 -0.022 0.000 1.184 130 T HN 0.030 nan 8.240 nan 0.000 0.477 131 F N 2.367 121.639 119.950 -1.129 0.000 2.192 131 F HA -0.041 4.485 4.527 -0.001 0.000 0.301 131 F C 2.164 177.672 175.800 -0.487 0.000 1.079 131 F CA 1.517 58.816 58.000 -1.168 0.000 1.303 131 F CB -0.178 38.097 39.000 -1.208 0.000 1.024 131 F HN 0.635 nan 8.300 nan 0.000 0.494 132 K N -0.272 120.008 120.400 -0.200 0.000 2.057 132 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 132 K C 1.904 178.385 176.600 -0.199 0.000 1.050 132 K CA 1.426 57.623 56.287 -0.150 0.000 0.935 132 K CB -0.287 32.179 32.500 -0.057 0.000 0.715 132 K HN 0.243 nan 8.250 nan 0.000 0.439 133 E N 0.836 120.942 120.200 -0.156 0.000 2.152 133 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 133 E C 2.046 178.526 176.600 -0.200 0.000 0.983 133 E CA 0.884 57.209 56.400 -0.125 0.000 0.818 133 E CB -0.098 29.587 29.700 -0.025 0.000 0.758 133 E HN 0.311 nan 8.360 nan 0.000 0.467 134 A N 1.180 123.889 122.820 -0.186 0.000 2.019 134 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 134 A C 2.228 179.633 177.584 -0.299 0.000 1.164 134 A CA 0.756 52.696 52.037 -0.162 0.000 0.644 134 A CB -0.596 18.426 19.000 0.037 0.000 0.805 134 A HN 0.180 nan 8.150 nan 0.000 0.449 135 L N -1.159 119.842 121.223 -0.370 0.000 2.549 135 L HA -0.089 4.251 4.340 -0.001 0.000 0.229 135 L C 1.897 178.633 176.870 -0.223 0.000 1.158 135 L CA 0.942 55.594 54.840 -0.314 0.000 0.842 135 L CB -0.207 41.660 42.059 -0.320 0.000 0.952 135 L HN 0.354 nan 8.230 nan 0.000 0.452 136 K N -1.031 119.227 120.400 -0.237 0.000 2.367 136 K HA 0.089 4.408 4.320 -0.001 0.000 0.194 136 K C 0.308 176.768 176.600 -0.235 0.000 1.027 136 K CA 0.025 56.193 56.287 -0.200 0.000 1.075 136 K CB 0.412 32.803 32.500 -0.182 0.000 0.845 136 K HN 0.176 nan 8.250 nan 0.000 0.529 137 Q N 0.380 119.986 119.800 -0.324 0.000 2.235 137 Q HA 0.247 4.586 4.340 -0.001 0.000 0.256 137 Q C 0.537 176.443 176.000 -0.157 0.000 0.951 137 Q CA -0.167 55.436 55.803 -0.333 0.000 0.890 137 Q CB 1.557 29.847 28.738 -0.747 0.000 1.279 137 Q HN 0.041 nan 8.270 nan 0.000 0.444 138 R N 0.765 121.217 120.500 -0.080 0.000 2.189 138 R HA -0.120 4.219 4.340 -0.001 0.000 0.223 138 R C 0.145 176.453 176.300 0.012 0.000 1.092 138 R CA 1.457 57.544 56.100 -0.022 0.000 0.989 138 R CB 0.265 30.568 30.300 0.005 0.000 0.876 138 R HN 0.577 nan 8.270 nan 0.000 0.457 139 D N -1.922 118.516 120.400 0.064 0.000 2.720 139 D HA 0.055 4.695 4.640 -0.001 0.000 0.285 139 D C 1.042 177.517 176.300 0.291 0.000 1.359 139 D CA -0.170 53.920 54.000 0.150 0.000 0.818 139 D CB 0.143 41.054 40.800 0.185 0.000 1.108 139 D HN 0.034 nan 8.370 nan 0.000 0.474 140 G N 0.154 109.056 108.800 0.171 0.000 2.448 140 G HA2 0.079 4.038 3.960 -0.001 0.000 0.218 140 G HA3 0.079 4.038 3.960 -0.001 0.000 0.218 140 G C 0.380 175.438 174.900 0.264 0.000 1.135 140 G CA 0.449 45.690 45.100 0.236 0.000 0.784 140 G HN 0.276 nan 8.290 nan 0.000 0.543 141 I N 0.320 121.002 120.570 0.185 0.000 2.509 141 I HA 0.652 4.822 4.170 -0.001 0.000 0.293 141 I C -0.125 176.048 176.117 0.092 0.000 1.020 141 I CA -1.335 60.081 61.300 0.194 0.000 1.088 141 I CB 2.215 40.215 38.000 -0.000 0.000 1.267 141 I HN 0.035 nan 8.210 nan 0.000 0.430 142 A N 5.854 128.733 122.820 0.099 0.000 2.330 142 A HA 0.856 5.175 4.320 -0.001 0.000 0.313 142 A C -1.214 176.254 177.584 -0.193 0.000 1.124 142 A CA -0.557 51.322 52.037 -0.264 0.000 0.774 142 A CB 1.158 19.756 19.000 -0.671 0.000 1.198 142 A HN 0.408 nan 8.150 nan 0.000 0.465 143 V N 3.954 123.610 119.914 -0.430 0.000 2.448 143 V HA 0.366 4.485 4.120 -0.001 0.000 0.295 143 V C -0.273 175.623 176.094 -0.331 0.000 1.025 143 V CA -0.278 61.796 62.300 -0.377 0.000 0.859 143 V CB 1.610 32.938 31.823 -0.825 0.000 0.988 143 V HN 0.781 nan 8.190 nan 0.000 0.431 144 I N 4.187 124.648 120.570 -0.182 0.000 2.312 144 I HA 0.482 4.651 4.170 -0.001 0.000 0.291 144 I C 0.925 176.980 176.117 -0.104 0.000 1.031 144 I CA 0.149 61.276 61.300 -0.289 0.000 1.293 144 I CB 1.182 38.932 38.000 -0.417 0.000 1.403 144 I HN 0.734 nan 8.210 nan 0.000 0.484 145 G N 7.602 116.369 108.800 -0.055 0.000 2.343 145 G HA2 0.724 4.683 3.960 -0.001 0.000 0.319 145 G HA3 0.724 4.683 3.960 -0.001 0.000 0.319 145 G C -0.658 174.129 174.900 -0.189 0.000 1.126 145 G CA -0.419 44.720 45.100 0.065 0.000 0.889 145 G HN 0.508 nan 8.290 nan 0.000 0.457 146 I N 1.734 122.200 120.570 -0.173 0.000 2.436 146 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 146 I C -0.754 175.214 176.117 -0.249 0.000 1.010 146 I CA -0.683 60.476 61.300 -0.235 0.000 1.098 146 I CB 1.974 39.910 38.000 -0.108 0.000 1.266 146 I HN 0.241 nan 8.210 nan 0.000 0.434 147 F N 5.866 125.730 119.950 -0.144 0.000 2.389 147 F HA 0.349 4.875 4.527 -0.001 0.000 0.337 147 F C -0.021 175.651 175.800 -0.214 0.000 1.112 147 F CA -0.416 57.411 58.000 -0.288 0.000 1.192 147 F CB 0.620 39.081 39.000 -0.898 0.000 1.185 147 F HN 0.169 nan 8.300 nan 0.000 0.552 148 L N 3.583 124.876 121.223 0.116 0.000 2.298 148 L HA 0.369 4.708 4.340 -0.001 0.000 0.284 148 L C -0.108 176.875 176.870 0.189 0.000 1.013 148 L CA -0.412 54.466 54.840 0.063 0.000 0.824 148 L CB 1.239 43.290 42.059 -0.013 0.000 1.221 148 L HN 0.492 nan 8.230 nan 0.000 0.418 149 K N 3.478 123.985 120.400 0.178 0.000 2.123 149 K HA 0.497 4.816 4.320 -0.001 0.000 0.259 149 K C -0.519 176.136 176.600 0.091 0.000 0.960 149 K CA -0.828 55.595 56.287 0.228 0.000 0.872 149 K CB 1.220 33.878 32.500 0.264 0.000 1.079 149 K HN 0.332 nan 8.250 nan 0.000 0.440 150 I N 3.100 123.703 120.570 0.056 0.000 2.556 150 I HA 0.228 4.397 4.170 -0.001 0.000 0.284 150 I C 1.051 177.162 176.117 -0.010 0.000 1.114 150 I CA 0.684 61.994 61.300 0.017 0.000 1.418 150 I CB 0.292 38.292 38.000 0.001 0.000 1.394 150 I HN 1.008 nan 8.210 nan 0.000 0.552 151 G N 6.164 114.948 108.800 -0.027 0.000 2.539 151 G HA2 0.105 4.064 3.960 -0.001 0.000 0.138 151 G HA3 0.105 4.064 3.960 -0.001 0.000 0.138 151 G C -0.583 174.259 174.900 -0.096 0.000 1.148 151 G CA -0.625 44.409 45.100 -0.109 0.000 1.057 151 G HN 0.494 nan 8.290 nan 0.000 0.511 152 H N 2.051 121.144 119.070 0.038 0.000 2.871 152 H HA 0.249 4.804 4.556 -0.001 0.000 0.355 152 H C 0.831 176.191 175.328 0.054 0.000 1.092 152 H CA 0.813 56.886 56.048 0.042 0.000 1.420 152 H CB 0.896 30.681 29.762 0.039 0.000 1.400 152 H HN 0.716 nan 8.280 nan 0.000 0.604 153 E N 2.246 122.564 120.200 0.197 0.000 2.392 153 E HA -0.035 4.314 4.350 -0.001 0.000 0.264 153 E C -0.171 176.526 176.600 0.161 0.000 1.024 153 E CA -0.483 56.011 56.400 0.157 0.000 0.903 153 E CB 0.599 30.379 29.700 0.134 0.000 0.963 153 E HN 0.412 nan 8.360 nan 0.000 0.432 154 N N 2.304 121.114 118.700 0.184 0.000 2.425 154 N HA 0.128 4.867 4.740 -0.001 0.000 0.268 154 N C 0.529 176.171 175.510 0.220 0.000 0.991 154 N CA 0.056 53.222 53.050 0.193 0.000 0.931 154 N CB 1.619 40.230 38.487 0.206 0.000 1.130 154 N HN 0.740 nan 8.380 nan 0.000 0.493 155 G N 2.835 111.732 108.800 0.162 0.000 2.394 155 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.215 155 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.215 155 G C 1.084 176.090 174.900 0.176 0.000 1.165 155 G CA 0.564 45.750 45.100 0.144 0.000 0.784 155 G HN 0.557 nan 8.290 nan 0.000 0.535 156 E N -0.079 120.232 120.200 0.184 0.000 2.106 156 E HA -0.026 4.323 4.350 -0.001 0.000 0.192 156 E C 1.866 178.688 176.600 0.371 0.000 0.984 156 E CA 0.406 56.926 56.400 0.201 0.000 0.806 156 E CB -0.433 29.341 29.700 0.123 0.000 0.750 156 E HN 0.493 nan 8.360 nan 0.000 0.458 157 F N 0.845 120.931 119.950 0.226 0.000 2.234 157 F HA -0.212 4.315 4.527 -0.001 0.000 0.299 157 F C 2.296 178.291 175.800 0.326 0.000 1.087 157 F CA 0.862 59.041 58.000 0.297 0.000 1.340 157 F CB 0.230 39.352 39.000 0.204 0.000 1.031 157 F HN -0.000 nan 8.300 nan 0.000 0.500 158 Q N 1.228 121.171 119.800 0.240 0.000 2.135 158 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 158 Q C 1.898 177.944 176.000 0.077 0.000 0.981 158 Q CA 2.104 57.966 55.803 0.098 0.000 0.856 158 Q CB -0.560 28.252 28.738 0.123 0.000 0.902 158 Q HN 0.631 nan 8.270 nan 0.000 0.425 159 I N -0.399 120.293 120.570 0.204 0.000 2.163 159 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 159 I C 1.976 178.253 176.117 0.267 0.000 1.085 159 I CA 1.277 62.735 61.300 0.264 0.000 1.347 159 I CB -0.459 37.790 38.000 0.415 0.000 1.044 159 I HN 0.231 nan 8.210 nan 0.000 0.408 160 F N 1.888 121.901 119.950 0.105 0.000 2.075 160 F HA -0.205 4.322 4.527 -0.001 0.000 0.297 160 F C 2.230 177.853 175.800 -0.295 0.000 1.113 160 F CA 1.666 59.573 58.000 -0.155 0.000 1.218 160 F CB -0.515 38.308 39.000 -0.296 0.000 0.984 160 F HN -0.132 nan 8.300 nan 0.000 0.472 161 L N 0.188 121.081 121.223 -0.550 0.000 2.127 161 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 161 L C 2.011 178.650 176.870 -0.385 0.000 1.089 161 L CA 1.441 55.932 54.840 -0.580 0.000 0.757 161 L CB -0.903 40.932 42.059 -0.374 0.000 0.899 161 L HN 0.177 nan 8.230 nan 0.000 0.434 162 D N 0.138 120.407 120.400 -0.219 0.000 2.264 162 D HA -0.100 4.540 4.640 -0.001 0.000 0.208 162 D C 2.067 178.282 176.300 -0.143 0.000 0.966 162 D CA 1.297 55.221 54.000 -0.125 0.000 0.864 162 D CB 0.218 41.002 40.800 -0.027 0.000 0.933 162 D HN 0.348 nan 8.370 nan 0.000 0.499 163 A N 0.303 122.994 122.820 -0.215 0.000 2.169 163 A HA 0.061 4.380 4.320 -0.001 0.000 0.212 163 A C 2.228 179.619 177.584 -0.322 0.000 1.153 163 A CA -0.010 51.904 52.037 -0.204 0.000 0.756 163 A CB -0.358 18.527 19.000 -0.192 0.000 0.813 163 A HN 0.155 nan 8.150 nan 0.000 0.471 164 L N -0.260 120.708 121.223 -0.425 0.000 2.127 164 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 164 L C 1.529 178.265 176.870 -0.223 0.000 1.089 164 L CA 1.213 55.827 54.840 -0.378 0.000 0.757 164 L CB -0.605 41.208 42.059 -0.409 0.000 0.899 164 L HN 0.295 nan 8.230 nan 0.000 0.434 165 D N 0.301 120.597 120.400 -0.173 0.000 2.265 165 D HA -0.162 4.477 4.640 -0.001 0.000 0.208 165 D C 2.057 178.300 176.300 -0.096 0.000 0.977 165 D CA 1.089 55.021 54.000 -0.113 0.000 0.871 165 D CB 0.016 40.763 40.800 -0.087 0.000 0.925 165 D HN 0.366 nan 8.370 nan 0.000 0.485 166 K N 0.140 120.474 120.400 -0.110 0.000 2.243 166 K HA 0.081 4.400 4.320 -0.001 0.000 0.201 166 K C 1.432 177.978 176.600 -0.089 0.000 1.051 166 K CA 0.514 56.749 56.287 -0.087 0.000 0.970 166 K CB 0.361 32.812 32.500 -0.080 0.000 0.755 166 K HN 0.277 nan 8.250 nan 0.000 0.465 167 I N -2.265 118.236 120.570 -0.115 0.000 3.158 167 I HA 0.236 4.406 4.170 -0.001 0.000 0.344 167 I C 0.448 176.518 176.117 -0.079 0.000 1.459 167 I CA -0.558 60.684 61.300 -0.097 0.000 0.956 167 I CB 0.598 38.525 38.000 -0.122 0.000 1.793 167 I HN -0.175 nan 8.210 nan 0.000 0.522 168 K N 1.299 121.659 120.400 -0.066 0.000 2.097 168 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 168 K C 1.048 177.636 176.600 -0.021 0.000 1.049 168 K CA 1.801 58.060 56.287 -0.047 0.000 0.933 168 K CB -0.106 32.369 32.500 -0.042 0.000 0.717 168 K HN 0.728 nan 8.250 nan 0.000 0.442 169 T N -1.140 113.401 114.554 -0.022 0.000 2.944 169 T HA 0.232 4.581 4.350 -0.001 0.000 0.284 169 T C -0.296 174.395 174.700 -0.014 0.000 1.010 169 T CA -1.097 60.996 62.100 -0.011 0.000 1.025 169 T CB 1.944 70.805 68.868 -0.012 0.000 1.079 169 T HN -0.051 nan 8.240 nan 0.000 0.516 170 K N -0.004 120.390 120.400 -0.009 0.000 2.451 170 K HA 0.355 4.674 4.320 -0.001 0.000 0.280 170 K C 1.348 177.931 176.600 -0.028 0.000 1.020 170 K CA 1.005 57.281 56.287 -0.018 0.000 1.008 170 K CB -0.495 31.994 32.500 -0.020 0.000 0.917 170 K HN 1.088 nan 8.250 nan 0.000 0.478 171 G N 3.032 111.810 108.800 -0.036 0.000 2.258 171 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.233 171 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.233 171 G C -0.123 174.753 174.900 -0.039 0.000 1.006 171 G CA -0.258 44.819 45.100 -0.038 0.000 0.620 171 G HN 0.552 nan 8.290 nan 0.000 0.511 172 K N 2.024 122.400 120.400 -0.040 0.000 2.326 172 K HA 0.455 4.774 4.320 -0.001 0.000 0.275 172 K C 0.548 177.113 176.600 -0.058 0.000 1.018 172 K CA 0.640 56.900 56.287 -0.046 0.000 0.962 172 K CB 0.846 33.317 32.500 -0.047 0.000 0.953 172 K HN 0.859 nan 8.250 nan 0.000 0.475 173 E N 0.307 120.472 120.200 -0.059 0.000 2.392 173 E HA 0.724 5.073 4.350 -0.001 0.000 0.279 173 E C -1.687 174.877 176.600 -0.059 0.000 0.964 173 E CA -1.245 55.113 56.400 -0.069 0.000 0.777 173 E CB 1.673 31.335 29.700 -0.064 0.000 1.249 173 E HN 0.421 nan 8.360 nan 0.000 0.449 174 A N 1.769 124.553 122.820 -0.061 0.000 2.594 174 A HA 0.696 5.015 4.320 -0.001 0.000 0.295 174 A C -2.901 174.682 177.584 -0.001 0.000 1.071 174 A CA -1.684 50.334 52.037 -0.032 0.000 0.685 174 A CB 1.505 20.486 19.000 -0.033 0.000 1.285 174 A HN 0.466 nan 8.150 nan 0.000 0.405 175 P HA 0.338 nan 4.420 nan 0.000 0.264 175 P C -1.142 176.222 177.300 0.106 0.000 1.193 175 P CA 0.712 63.828 63.100 0.028 0.000 0.763 175 P CB 0.013 31.716 31.700 0.005 0.000 0.810 176 F N 3.059 122.944 119.950 -0.109 0.000 3.034 176 F HA 0.367 4.893 4.527 -0.002 0.000 0.371 176 F C -0.282 175.451 175.800 -0.112 0.000 1.233 176 F CA -0.171 57.760 58.000 -0.114 0.000 1.134 176 F CB 0.958 39.857 39.000 -0.168 0.000 1.495 176 F HN 0.161 nan 8.300 nan 0.000 0.563 177 T N 2.348 116.711 114.554 -0.319 0.000 2.841 177 T HA 0.532 4.881 4.350 -0.001 0.000 0.276 177 T C -0.629 173.900 174.700 -0.285 0.000 1.003 177 T CA -0.391 61.564 62.100 -0.242 0.000 0.995 177 T CB 1.021 69.819 68.868 -0.115 0.000 1.260 177 T HN 0.412 nan 8.240 nan 0.000 0.581 178 K N 0.009 120.340 120.400 -0.116 0.000 4.387 178 K HA -0.127 4.192 4.320 -0.001 0.000 0.290 178 K C -1.373 175.230 176.600 0.005 0.000 0.936 178 K CA 0.768 57.021 56.287 -0.057 0.000 0.890 178 K CB -1.919 30.535 32.500 -0.077 0.000 1.617 178 K HN 0.482 nan 8.250 nan 0.000 0.437 179 F N 1.042 120.957 119.950 -0.059 0.000 2.722 179 F HA 0.256 4.782 4.527 -0.001 0.000 0.336 179 F C -1.244 174.697 175.800 0.235 0.000 1.216 179 F CA -1.173 56.866 58.000 0.065 0.000 1.065 179 F CB 1.419 40.469 39.000 0.084 0.000 1.325 179 F HN 0.107 nan 8.300 nan 0.000 0.524 180 D N 8.018 128.261 120.400 -0.262 0.000 2.373 180 D HA 0.385 5.025 4.640 -0.001 0.000 0.227 180 D C -2.092 174.065 176.300 -0.238 0.000 1.091 180 D CA -2.335 51.616 54.000 -0.082 0.000 0.840 180 D CB 2.308 43.044 40.800 -0.107 0.000 1.060 180 D HN 0.219 nan 8.370 nan 0.000 0.502 181 P HA -0.124 nan 4.420 nan 0.000 0.220 181 P C 1.316 178.408 177.300 -0.347 0.000 1.148 181 P CA 0.894 64.048 63.100 0.089 0.000 0.803 181 P CB 0.197 31.997 31.700 0.165 0.000 0.782 182 S N -0.648 114.727 115.700 -0.541 0.000 2.442 182 S HA -0.139 4.330 4.470 -0.001 0.000 0.236 182 S C 1.923 176.056 174.600 -0.779 0.000 1.007 182 S CA 1.333 58.686 58.200 -1.411 0.000 0.965 182 S CB -1.585 61.091 63.200 -0.873 0.000 0.773 182 S HN 0.267 nan 8.310 nan 0.000 0.504 183 S N 1.668 117.120 115.700 -0.413 0.000 2.507 183 S HA 0.142 4.612 4.470 -0.001 0.000 0.235 183 S C 1.488 176.023 174.600 -0.108 0.000 0.988 183 S CA 0.526 58.590 58.200 -0.228 0.000 0.944 183 S CB -0.740 62.324 63.200 -0.228 0.000 0.762 183 S HN 0.600 nan 8.310 nan 0.000 0.526 184 L N -0.005 121.159 121.223 -0.098 0.000 2.585 184 L HA 0.361 4.700 4.340 -0.001 0.000 0.226 184 L C -0.038 176.974 176.870 0.237 0.000 1.113 184 L CA -0.358 54.533 54.840 0.084 0.000 0.876 184 L CB -0.234 41.894 42.059 0.116 0.000 1.072 184 L HN 0.207 nan 8.230 nan 0.000 0.468 185 F N 2.549 122.514 119.950 0.026 0.000 2.529 185 F HA 0.228 4.754 4.527 -0.001 0.000 0.365 185 F C -1.264 174.549 175.800 0.021 0.000 1.102 185 F CA -3.442 54.583 58.000 0.042 0.000 1.271 185 F CB -0.556 38.489 39.000 0.075 0.000 1.120 185 F HN -0.081 nan 8.300 nan 0.000 0.579 186 P HA 0.203 nan 4.420 nan 0.000 0.275 186 P C 0.091 177.432 177.300 0.070 0.000 1.266 186 P CA -0.200 62.956 63.100 0.093 0.000 0.793 186 P CB 0.807 32.535 31.700 0.047 0.000 1.074 187 A N 0.624 123.461 122.820 0.028 0.000 1.877 187 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 187 A C 1.539 179.101 177.584 -0.036 0.000 1.186 187 A CA 1.571 53.607 52.037 -0.002 0.000 0.620 187 A CB -1.179 17.814 19.000 -0.011 0.000 0.822 187 A HN 0.621 nan 8.150 nan 0.000 0.443 188 S N -0.721 114.949 115.700 -0.051 0.000 2.548 188 S HA 0.324 4.793 4.470 -0.001 0.000 0.277 188 S C 0.837 175.389 174.600 -0.081 0.000 1.315 188 S CA -0.615 57.530 58.200 -0.093 0.000 1.050 188 S CB 0.349 63.468 63.200 -0.135 0.000 0.918 188 S HN 0.392 nan 8.310 nan 0.000 0.497 189 R N 2.154 122.590 120.500 -0.108 0.000 2.362 189 R HA 0.148 4.487 4.340 -0.001 0.000 0.227 189 R C -0.629 175.746 176.300 0.125 0.000 0.905 189 R CA -0.234 55.828 56.100 -0.064 0.000 1.067 189 R CB -0.261 29.796 30.300 -0.405 0.000 1.078 189 R HN 0.602 nan 8.270 nan 0.000 0.516 190 D N 2.017 122.388 120.400 -0.047 0.000 2.525 190 D HA -0.040 4.599 4.640 -0.001 0.000 0.235 190 D C 0.004 176.304 176.300 0.001 0.000 1.137 190 D CA 1.055 54.986 54.000 -0.115 0.000 0.868 190 D CB 0.247 40.677 40.800 -0.616 0.000 1.180 190 D HN 0.118 nan 8.370 nan 0.000 0.465 191 Y N -0.882 119.449 120.300 0.050 0.000 2.625 191 Y HA 0.624 5.174 4.550 -0.001 0.000 0.338 191 Y C -1.321 174.600 175.900 0.035 0.000 1.123 191 Y CA -1.502 56.604 58.100 0.010 0.000 1.046 191 Y CB 0.963 39.498 38.460 0.125 0.000 1.299 191 Y HN 0.217 nan 8.280 nan 0.000 0.464 192 W N 1.105 122.617 121.300 0.354 0.000 2.570 192 W HA 0.629 5.289 4.660 -0.002 0.000 0.337 192 W C -0.615 176.103 176.519 0.332 0.000 1.067 192 W CA -0.693 56.787 57.345 0.225 0.000 1.229 192 W CB 2.235 31.803 29.460 0.180 0.000 1.355 192 W HN 0.716 nan 8.180 nan 0.000 0.555 193 T N 2.708 117.570 114.554 0.513 0.000 2.933 193 T HA 0.655 5.005 4.350 -0.001 0.000 0.305 193 T C -1.531 173.423 174.700 0.423 0.000 1.092 193 T CA -0.214 62.146 62.100 0.432 0.000 1.008 193 T CB 1.309 70.412 68.868 0.392 0.000 1.102 193 T HN 0.367 nan 8.240 nan 0.000 0.469 194 Y N 0.912 121.338 120.300 0.211 0.000 2.750 194 Y HA 0.658 5.207 4.550 -0.001 0.000 0.335 194 Y C -1.695 174.345 175.900 0.235 0.000 1.252 194 Y CA -1.259 56.944 58.100 0.172 0.000 1.064 194 Y CB 1.027 39.558 38.460 0.119 0.000 1.321 194 Y HN 0.521 nan 8.280 nan 0.000 0.451 195 Q N 1.253 121.121 119.800 0.113 0.000 2.293 195 Q HA 0.675 5.014 4.340 -0.001 0.000 0.261 195 Q C -0.523 175.539 176.000 0.104 0.000 0.960 195 Q CA -0.401 55.413 55.803 0.019 0.000 0.882 195 Q CB 2.296 31.080 28.738 0.077 0.000 1.275 195 Q HN 1.035 nan 8.270 nan 0.000 0.445 196 G N 0.748 109.618 108.800 0.118 0.000 3.039 196 G HA2 0.585 4.544 3.960 -0.001 0.000 0.202 196 G HA3 0.585 4.544 3.960 -0.001 0.000 0.202 196 G C -0.930 174.120 174.900 0.251 0.000 1.151 196 G CA -0.133 45.143 45.100 0.294 0.000 0.836 196 G HN 0.603 nan 8.290 nan 0.000 0.598 197 S N -1.478 114.432 115.700 0.349 0.000 2.811 197 S HA 0.735 5.204 4.470 -0.001 0.000 0.311 197 S C -0.508 174.249 174.600 0.262 0.000 1.152 197 S CA -0.758 57.562 58.200 0.201 0.000 0.864 197 S CB 0.979 64.259 63.200 0.133 0.000 1.226 197 S HN 0.582 nan 8.310 nan 0.000 0.541 198 L N 1.642 122.931 121.223 0.109 0.000 2.426 198 L HA 0.277 4.616 4.340 -0.001 0.000 0.271 198 L C 1.584 178.545 176.870 0.152 0.000 1.169 198 L CA -0.092 54.816 54.840 0.112 0.000 0.836 198 L CB 0.852 42.893 42.059 -0.029 0.000 1.112 198 L HN 1.076 nan 8.230 nan 0.000 0.465 199 T N -2.732 111.982 114.554 0.266 0.000 3.169 199 T HA 0.078 4.427 4.350 -0.001 0.000 0.250 199 T C 0.595 175.376 174.700 0.135 0.000 1.111 199 T CA -0.096 62.149 62.100 0.241 0.000 1.010 199 T CB -0.167 68.879 68.868 0.296 0.000 0.984 199 T HN 0.546 nan 8.240 nan 0.000 0.537 200 T N 2.758 117.214 114.554 -0.165 0.000 2.906 200 T HA 0.527 4.876 4.350 -0.001 0.000 0.295 200 T C -2.917 171.083 174.700 -1.165 0.000 1.061 200 T CA -1.501 60.127 62.100 -0.786 0.000 1.000 200 T CB 2.070 70.689 68.868 -0.414 0.000 1.103 200 T HN -0.124 nan 8.240 nan 0.000 0.486 201 P HA 0.147 nan 4.420 nan 0.000 0.267 201 P C -2.071 174.499 177.300 -1.216 0.000 1.200 201 P CA -0.896 60.991 63.100 -2.022 0.000 0.772 201 P CB 0.146 29.821 31.700 -3.375 0.000 0.855 202 P HA 0.070 nan 4.420 nan 0.000 0.247 202 P C -0.486 176.591 177.300 -0.371 0.000 1.225 202 P CA 0.215 62.972 63.100 -0.572 0.000 0.768 202 P CB -0.515 31.097 31.700 -0.147 0.000 1.020 203 C N -1.266 117.787 119.300 -0.412 0.000 4.356 203 C HA -0.154 4.306 4.460 -0.001 0.000 0.296 203 C C 0.579 175.515 174.990 -0.090 0.000 1.424 203 C CA -0.054 58.839 59.018 -0.210 0.000 2.000 203 C CB -3.214 24.434 27.740 -0.152 0.000 1.262 203 C HN 0.375 nan 8.230 nan 0.000 0.789 204 E N 0.800 120.940 120.200 -0.099 0.000 2.413 204 E HA 0.212 4.561 4.350 -0.001 0.000 0.263 204 E C 0.487 177.067 176.600 -0.034 0.000 1.015 204 E CA 0.527 56.888 56.400 -0.064 0.000 0.916 204 E CB 0.397 30.041 29.700 -0.093 0.000 0.947 204 E HN 0.531 nan 8.360 nan 0.000 0.440 205 E N 2.276 122.469 120.200 -0.012 0.000 1.856 205 E HA 0.094 4.443 4.350 -0.001 0.000 0.263 205 E C -0.319 176.271 176.600 -0.017 0.000 1.137 205 E CA -0.165 56.245 56.400 0.017 0.000 1.007 205 E CB -0.228 29.495 29.700 0.037 0.000 1.117 205 E HN 0.587 nan 8.360 nan 0.000 0.438 206 C N 0.598 119.872 119.300 -0.043 0.000 3.365 206 C HA 0.481 4.940 4.460 -0.001 0.000 0.266 206 C C 0.371 175.310 174.990 -0.086 0.000 1.631 206 C CA -0.683 58.292 59.018 -0.072 0.000 1.789 206 C CB -1.091 26.579 27.740 -0.117 0.000 3.088 206 C HN 0.430 nan 8.230 nan 0.000 0.547 207 I N 1.459 121.957 120.570 -0.119 0.000 2.433 207 I HA 0.419 4.589 4.170 -0.001 0.000 0.292 207 I C -0.536 175.389 176.117 -0.319 0.000 1.001 207 I CA -0.634 60.493 61.300 -0.288 0.000 1.119 207 I CB 2.144 39.805 38.000 -0.566 0.000 1.289 207 I HN -0.142 nan 8.210 nan 0.000 0.438 208 V N 5.623 125.348 119.914 -0.316 0.000 2.353 208 V HA 0.148 4.267 4.120 -0.001 0.000 0.264 208 V C -0.613 175.251 176.094 -0.384 0.000 1.049 208 V CA -0.379 61.765 62.300 -0.260 0.000 0.896 208 V CB 0.028 31.737 31.823 -0.189 0.000 1.025 208 V HN 0.549 nan 8.190 nan 0.000 0.475 209 W N 5.545 126.628 121.300 -0.362 0.000 2.272 209 W HA 0.582 5.241 4.660 -0.001 0.000 0.318 209 W C -0.043 176.346 176.519 -0.216 0.000 1.255 209 W CA -0.458 56.678 57.345 -0.348 0.000 1.200 209 W CB 0.813 29.944 29.460 -0.548 0.000 1.170 209 W HN 0.334 nan 8.180 nan 0.000 0.549 210 L N 5.854 127.072 121.223 -0.009 0.000 2.454 210 L HA 0.379 4.719 4.340 -0.001 0.000 0.258 210 L C -0.807 176.035 176.870 -0.047 0.000 1.025 210 L CA -0.632 54.133 54.840 -0.123 0.000 0.901 210 L CB 0.158 41.856 42.059 -0.601 0.000 1.210 210 L HN 0.252 nan 8.230 nan 0.000 0.457 211 L N 3.972 125.298 121.223 0.171 0.000 2.275 211 L HA 0.467 4.806 4.340 -0.001 0.000 0.288 211 L C 0.031 177.022 176.870 0.201 0.000 1.046 211 L CA -0.496 54.418 54.840 0.124 0.000 0.805 211 L CB 1.397 43.565 42.059 0.182 0.000 1.193 211 L HN 0.410 nan 8.230 nan 0.000 0.426 212 L N 3.754 124.991 121.223 0.023 0.000 2.380 212 L HA 0.175 4.515 4.340 -0.001 0.000 0.273 212 L C 1.456 178.358 176.870 0.053 0.000 1.138 212 L CA -0.149 54.707 54.840 0.027 0.000 0.832 212 L CB 1.083 43.120 42.059 -0.038 0.000 1.124 212 L HN 0.718 nan 8.230 nan 0.000 0.454 213 K N 2.427 122.698 120.400 -0.215 0.000 2.057 213 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 213 K C 0.642 177.212 176.600 -0.050 0.000 1.050 213 K CA 0.976 57.043 56.287 -0.366 0.000 0.935 213 K CB 0.254 32.190 32.500 -0.939 0.000 0.715 213 K HN 0.624 nan 8.250 nan 0.000 0.439 214 E N 2.623 122.770 120.200 -0.089 0.000 2.180 214 E HA 0.136 4.485 4.350 -0.001 0.000 0.283 214 E C -2.333 174.281 176.600 0.023 0.000 1.061 214 E CA -2.530 53.854 56.400 -0.027 0.000 0.861 214 E CB 0.961 30.628 29.700 -0.056 0.000 1.056 214 E HN 0.172 nan 8.360 nan 0.000 0.407 215 P HA 0.028 nan 4.420 nan 0.000 0.274 215 P C -0.669 176.648 177.300 0.028 0.000 1.246 215 P CA -0.328 62.782 63.100 0.016 0.000 0.795 215 P CB 0.829 32.507 31.700 -0.036 0.000 1.006 216 M N 1.690 121.296 119.600 0.010 0.000 2.318 216 M HA 0.339 4.818 4.480 -0.001 0.000 0.347 216 M C -0.227 176.073 176.300 0.001 0.000 1.175 216 M CA -0.190 55.111 55.300 0.002 0.000 1.075 216 M CB 1.264 33.839 32.600 -0.042 0.000 1.614 216 M HN 0.392 nan 8.290 nan 0.000 0.456 217 T N 1.991 116.556 114.554 0.018 0.000 2.902 217 T HA 0.725 5.074 4.350 -0.001 0.000 0.283 217 T C -0.664 174.039 174.700 0.004 0.000 1.009 217 T CA -0.804 61.314 62.100 0.030 0.000 1.051 217 T CB 1.744 70.653 68.868 0.069 0.000 0.999 217 T HN 0.717 nan 8.240 nan 0.000 0.474 218 V N 1.493 121.412 119.914 0.007 0.000 3.087 218 V HA 0.724 4.843 4.120 -0.001 0.000 0.306 218 V C -0.272 175.854 176.094 0.053 0.000 1.187 218 V CA -0.436 61.878 62.300 0.023 0.000 0.999 218 V CB 2.465 34.248 31.823 -0.068 0.000 1.049 218 V HN 1.445 nan 8.190 nan 0.000 0.431 219 S N 3.230 118.981 115.700 0.086 0.000 2.652 219 S HA 0.348 4.817 4.470 -0.001 0.000 0.270 219 S C 1.065 175.699 174.600 0.056 0.000 1.243 219 S CA 0.292 58.531 58.200 0.065 0.000 0.999 219 S CB 1.464 64.712 63.200 0.080 0.000 0.973 219 S HN 0.921 nan 8.310 nan 0.000 0.544 220 S N 0.956 116.677 115.700 0.036 0.000 2.399 220 S HA -0.117 4.352 4.470 -0.001 0.000 0.231 220 S C 1.178 175.797 174.600 0.033 0.000 1.022 220 S CA 1.629 59.846 58.200 0.029 0.000 0.983 220 S CB -0.663 62.548 63.200 0.019 0.000 0.803 220 S HN 0.840 nan 8.310 nan 0.000 0.480 221 D N 1.267 121.691 120.400 0.040 0.000 2.084 221 D HA -0.094 4.545 4.640 -0.001 0.000 0.194 221 D C 2.284 178.608 176.300 0.041 0.000 0.990 221 D CA 1.107 55.128 54.000 0.036 0.000 0.826 221 D CB -0.114 40.710 40.800 0.040 0.000 0.971 221 D HN 0.409 nan 8.370 nan 0.000 0.453 222 Q N -0.751 119.097 119.800 0.080 0.000 2.124 222 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 222 Q C 1.944 178.006 176.000 0.103 0.000 0.977 222 Q CA 0.827 56.704 55.803 0.123 0.000 0.850 222 Q CB -0.030 28.860 28.738 0.253 0.000 0.901 222 Q HN 0.312 nan 8.270 nan 0.000 0.429 223 M N -0.147 119.497 119.600 0.072 0.000 2.175 223 M HA -0.080 4.399 4.480 -0.001 0.000 0.264 223 M C 2.214 178.478 176.300 -0.059 0.000 1.063 223 M CA 1.214 56.521 55.300 0.011 0.000 1.119 223 M CB -1.009 31.601 32.600 0.016 0.000 1.377 223 M HN 0.230 nan 8.290 nan 0.000 0.415 224 A N -0.339 122.465 122.820 -0.027 0.000 1.972 224 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 224 A C 2.238 179.779 177.584 -0.072 0.000 1.169 224 A CA 1.805 53.820 52.037 -0.036 0.000 0.635 224 A CB -0.461 18.534 19.000 -0.009 0.000 0.810 224 A HN 0.339 nan 8.150 nan 0.000 0.446 225 K N 0.065 120.418 120.400 -0.077 0.000 2.097 225 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 225 K C 1.721 178.200 176.600 -0.202 0.000 1.050 225 K CA 1.120 57.338 56.287 -0.114 0.000 0.938 225 K CB -0.527 31.911 32.500 -0.103 0.000 0.718 225 K HN 0.461 nan 8.250 nan 0.000 0.442 226 L N 0.392 121.443 121.223 -0.286 0.000 2.046 226 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 226 L C 2.103 178.597 176.870 -0.627 0.000 1.077 226 L CA 1.388 55.874 54.840 -0.590 0.000 0.747 226 L CB -0.238 41.303 42.059 -0.863 0.000 0.896 226 L HN 0.191 nan 8.230 nan 0.000 0.432 227 R N -0.480 119.783 120.500 -0.394 0.000 2.339 227 R HA -0.054 4.285 4.340 -0.001 0.000 0.199 227 R C 2.088 178.387 176.300 -0.001 0.000 1.018 227 R CA 0.998 57.039 56.100 -0.099 0.000 1.036 227 R CB -0.229 30.074 30.300 0.005 0.000 0.899 227 R HN 0.422 nan 8.270 nan 0.000 0.473 228 S N -0.036 115.627 115.700 -0.063 0.000 2.558 228 S HA 0.090 4.559 4.470 -0.001 0.000 0.217 228 S C 0.900 175.496 174.600 -0.005 0.000 0.975 228 S CA -0.210 57.975 58.200 -0.026 0.000 0.912 228 S CB -0.019 63.150 63.200 -0.052 0.000 0.776 228 S HN 0.105 nan 8.310 nan 0.000 0.526 229 L N 1.662 122.892 121.223 0.011 0.000 2.452 229 L HA 0.380 4.719 4.340 -0.001 0.000 0.267 229 L C 0.021 176.946 176.870 0.091 0.000 1.188 229 L CA -0.416 54.453 54.840 0.047 0.000 0.821 229 L CB 0.641 42.756 42.059 0.094 0.000 1.102 229 L HN 0.230 nan 8.230 nan 0.000 0.470 230 L N 1.128 122.389 121.223 0.063 0.000 2.325 230 L HA 0.290 4.629 4.340 -0.001 0.000 0.278 230 L C 0.885 177.793 176.870 0.065 0.000 1.023 230 L CA -0.280 54.597 54.840 0.063 0.000 0.811 230 L CB 1.897 43.977 42.059 0.034 0.000 1.249 230 L HN 0.752 nan 8.230 nan 0.000 0.431 231 S N -1.306 114.434 115.700 0.066 0.000 2.535 231 S HA 0.062 4.532 4.470 -0.001 0.000 0.214 231 S C 0.635 175.251 174.600 0.026 0.000 0.980 231 S CA -0.304 57.926 58.200 0.049 0.000 0.907 231 S CB 0.029 63.266 63.200 0.062 0.000 0.790 231 S HN 0.646 nan 8.310 nan 0.000 0.510 232 S N 1.326 117.043 115.700 0.028 0.000 2.646 232 S HA 0.830 5.299 4.470 -0.001 0.000 0.276 232 S C 0.235 174.838 174.600 0.006 0.000 1.222 232 S CA -0.528 57.682 58.200 0.017 0.000 1.014 232 S CB 1.163 64.376 63.200 0.022 0.000 0.991 232 S HN 0.587 nan 8.310 nan 0.000 0.533 233 A N 0.567 123.387 122.820 -0.001 0.000 2.327 233 A HA 0.322 4.641 4.320 -0.001 0.000 0.255 233 A C 1.184 178.765 177.584 -0.005 0.000 1.099 233 A CA -0.171 51.862 52.037 -0.007 0.000 0.801 233 A CB -0.351 18.643 19.000 -0.010 0.000 1.062 233 A HN 1.077 nan 8.150 nan 0.000 0.496 234 E N 0.212 120.407 120.200 -0.009 0.000 2.209 234 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 234 E C 1.360 177.956 176.600 -0.006 0.000 0.993 234 E CA 1.781 58.175 56.400 -0.009 0.000 0.819 234 E CB -0.095 29.598 29.700 -0.012 0.000 0.745 234 E HN 0.783 nan 8.360 nan 0.000 0.477 235 N N 0.868 119.564 118.700 -0.006 0.000 2.178 235 N HA -0.107 4.632 4.740 -0.001 0.000 0.189 235 N C 0.257 175.766 175.510 -0.002 0.000 1.048 235 N CA 0.457 53.504 53.050 -0.005 0.000 0.855 235 N CB -0.790 37.693 38.487 -0.006 0.000 1.028 235 N HN 0.114 nan 8.380 nan 0.000 0.441 236 E N 2.093 122.292 120.200 -0.001 0.000 2.570 236 E HA -0.000 4.349 4.350 -0.001 0.000 0.274 236 E C -2.188 174.416 176.600 0.005 0.000 1.073 236 E CA -0.788 55.613 56.400 0.002 0.000 1.005 236 E CB -0.319 29.383 29.700 0.004 0.000 1.008 236 E HN 0.280 nan 8.360 nan 0.000 0.460 237 P HA 0.077 nan 4.420 nan 0.000 0.271 237 P C -2.445 174.865 177.300 0.017 0.000 1.216 237 P CA -0.987 62.119 63.100 0.011 0.000 0.776 237 P CB -0.003 31.704 31.700 0.011 0.000 0.881 238 P HA -0.022 nan 4.420 nan 0.000 0.260 238 P C -0.844 176.476 177.300 0.034 0.000 1.172 238 P CA 0.793 63.907 63.100 0.024 0.000 0.760 238 P CB 0.206 31.919 31.700 0.021 0.000 0.773 239 V N 6.595 126.534 119.914 0.042 0.000 2.462 239 V HA 0.275 4.395 4.120 -0.001 0.000 0.288 239 V C -2.087 174.049 176.094 0.070 0.000 1.020 239 V CA -1.994 60.340 62.300 0.055 0.000 0.857 239 V CB 1.821 33.678 31.823 0.056 0.000 1.013 239 V HN 0.504 nan 8.190 nan 0.000 0.431 240 P HA 0.050 nan 4.420 nan 0.000 0.266 240 P C -0.602 176.783 177.300 0.141 0.000 1.195 240 P CA -0.215 62.950 63.100 0.108 0.000 0.768 240 P CB 1.405 33.170 31.700 0.108 0.000 0.838 241 L N 6.054 127.392 121.223 0.192 0.000 2.288 241 L HA 0.332 4.671 4.340 -0.001 0.000 0.283 241 L C -0.426 176.675 176.870 0.386 0.000 1.072 241 L CA -0.444 54.533 54.840 0.229 0.000 0.862 241 L CB -0.165 42.048 42.059 0.257 0.000 1.245 241 L HN 0.232 nan 8.230 nan 0.000 0.432 242 V N 0.821 120.882 119.914 0.244 0.000 3.078 242 V HA 0.742 4.861 4.120 -0.001 0.000 0.311 242 V C 0.254 176.382 176.094 0.056 0.000 1.138 242 V CA -0.560 61.919 62.300 0.298 0.000 1.007 242 V CB 1.515 33.541 31.823 0.337 0.000 1.045 242 V HN 0.587 nan 8.190 nan 0.000 0.432 243 S N 2.106 117.839 115.700 0.055 0.000 3.858 243 S HA -0.141 4.328 4.470 -0.001 0.000 0.356 243 S C 0.291 174.697 174.600 -0.324 0.000 1.013 243 S CA 0.857 59.123 58.200 0.111 0.000 1.083 243 S CB -1.586 61.702 63.200 0.146 0.000 0.883 243 S HN 1.585 nan 8.310 nan 0.000 0.475 244 N N 1.548 119.896 118.700 -0.587 0.000 2.714 244 N HA 0.241 4.980 4.740 -0.001 0.000 0.298 244 N C -0.173 174.943 175.510 -0.657 0.000 1.298 244 N CA -0.651 51.609 53.050 -1.316 0.000 1.007 244 N CB -0.232 37.567 38.487 -1.147 0.000 1.318 244 N HN 0.773 nan 8.380 nan 0.000 0.516 245 W N -0.402 120.706 121.300 -0.320 0.000 2.781 245 W HA 0.569 5.228 4.660 -0.001 0.000 0.345 245 W C -0.663 175.919 176.519 0.104 0.000 1.085 245 W CA -1.083 56.219 57.345 -0.071 0.000 1.198 245 W CB 0.791 30.235 29.460 -0.026 0.000 1.423 245 W HN -0.137 nan 8.180 nan 0.000 0.532 246 R N 2.941 123.585 120.500 0.240 0.000 2.346 246 R HA 0.441 4.780 4.340 -0.001 0.000 0.311 246 R C -2.300 174.111 176.300 0.185 0.000 0.983 246 R CA -1.574 54.567 56.100 0.068 0.000 0.880 246 R CB 1.469 31.867 30.300 0.163 0.000 1.100 246 R HN 0.097 nan 8.270 nan 0.000 0.453 247 P HA 0.108 nan 4.420 nan 0.000 0.271 247 P C -2.556 174.799 177.300 0.091 0.000 1.233 247 P CA -1.044 62.171 63.100 0.192 0.000 0.789 247 P CB 0.067 31.783 31.700 0.027 0.000 0.951 248 P HA 0.076 nan 4.420 nan 0.000 0.269 248 P C -0.529 176.759 177.300 -0.020 0.000 1.209 248 P CA 0.338 63.428 63.100 -0.016 0.000 0.776 248 P CB 0.316 32.001 31.700 -0.025 0.000 0.876 249 Q N 2.791 122.570 119.800 -0.034 0.000 2.297 249 Q HA 0.427 4.766 4.340 -0.001 0.000 0.268 249 Q C -2.242 173.745 176.000 -0.022 0.000 1.045 249 Q CA -2.261 53.533 55.803 -0.016 0.000 0.861 249 Q CB 0.351 29.095 28.738 0.011 0.000 1.344 249 Q HN 0.355 nan 8.270 nan 0.000 0.452 250 P HA 0.105 nan 4.420 nan 0.000 0.267 250 P C 0.437 177.729 177.300 -0.013 0.000 1.205 250 P CA 0.256 63.346 63.100 -0.016 0.000 0.765 250 P CB 0.667 32.360 31.700 -0.012 0.000 0.828 251 I N 0.687 121.240 120.570 -0.029 0.000 2.546 251 I HA -0.201 3.969 4.170 -0.001 0.000 0.255 251 I C 1.113 177.225 176.117 -0.007 0.000 1.163 251 I CA 0.595 61.872 61.300 -0.038 0.000 1.457 251 I CB -0.532 37.426 38.000 -0.069 0.000 1.092 251 I HN 0.456 nan 8.210 nan 0.000 0.434 252 N N 0.720 119.417 118.700 -0.005 0.000 1.191 252 N HA -0.269 4.470 4.740 -0.001 0.000 0.120 252 N C 0.305 175.817 175.510 0.003 0.000 0.826 252 N CA 1.576 54.628 53.050 0.003 0.000 0.876 252 N CB -1.063 37.434 38.487 0.016 0.000 1.050 252 N HN 0.200 nan 8.380 nan 0.000 0.603 253 N N 2.127 120.834 118.700 0.012 0.000 2.413 253 N HA 0.038 4.777 4.740 -0.001 0.000 0.207 253 N C -0.069 175.455 175.510 0.023 0.000 1.206 253 N CA 0.398 53.456 53.050 0.013 0.000 0.832 253 N CB -0.170 38.327 38.487 0.015 0.000 1.037 253 N HN 0.220 nan 8.380 nan 0.000 0.467 254 R N 0.077 120.594 120.500 0.028 0.000 2.410 254 R HA 0.422 4.761 4.340 -0.001 0.000 0.288 254 R C -0.360 175.953 176.300 0.021 0.000 1.051 254 R CA -0.386 55.743 56.100 0.048 0.000 1.021 254 R CB 1.486 31.838 30.300 0.088 0.000 1.032 254 R HN -0.177 nan 8.270 nan 0.000 0.481 255 V N 3.578 123.516 119.914 0.041 0.000 2.513 255 V HA 0.274 4.393 4.120 -0.001 0.000 0.299 255 V C -0.032 176.091 176.094 0.048 0.000 1.035 255 V CA -0.840 61.473 62.300 0.021 0.000 0.889 255 V CB 1.977 33.813 31.823 0.021 0.000 0.988 255 V HN 0.448 nan 8.190 nan 0.000 0.440 256 V N 5.768 125.688 119.914 0.009 0.000 2.509 256 V HA 0.505 4.624 4.120 -0.001 0.000 0.284 256 V C 0.243 176.386 176.094 0.081 0.000 1.047 256 V CA -0.573 61.756 62.300 0.048 0.000 0.952 256 V CB 1.430 33.206 31.823 -0.079 0.000 0.988 256 V HN 0.824 nan 8.190 nan 0.000 0.469 257 R N 2.415 123.000 120.500 0.142 0.000 2.711 257 R HA 0.831 5.170 4.340 -0.001 0.000 0.284 257 R C -0.622 175.745 176.300 0.111 0.000 0.968 257 R CA -0.553 55.603 56.100 0.094 0.000 0.924 257 R CB 2.099 32.435 30.300 0.060 0.000 1.162 257 R HN 0.798 nan 8.270 nan 0.000 0.465 258 A N 0.477 123.281 122.820 -0.027 0.000 2.340 258 A HA 0.352 4.671 4.320 -0.001 0.000 0.331 258 A C 0.612 178.018 177.584 -0.296 0.000 1.140 258 A CA -0.659 51.212 52.037 -0.276 0.000 0.801 258 A CB 1.385 19.988 19.000 -0.661 0.000 1.234 258 A HN 0.830 nan 8.150 nan 0.000 0.469 259 S N 0.340 115.782 115.700 -0.431 0.000 2.548 259 S HA 0.289 4.758 4.470 -0.001 0.000 0.215 259 S C 0.218 174.844 174.600 0.042 0.000 0.976 259 S CA 0.139 58.166 58.200 -0.289 0.000 0.908 259 S CB -0.681 62.081 63.200 -0.730 0.000 0.781 259 S HN 0.951 nan 8.310 nan 0.000 0.519 260 F N -0.066 119.815 119.950 -0.114 0.000 2.594 260 F HA 0.754 5.280 4.527 -0.001 0.000 0.335 260 F C 0.907 176.504 175.800 -0.340 0.000 1.058 260 F CA -1.591 56.297 58.000 -0.186 0.000 0.981 260 F CB 1.035 39.906 39.000 -0.216 0.000 1.289 260 F HN -0.346 nan 8.300 nan 0.000 0.490 261 K N -1.285 118.893 120.400 -0.372 0.000 2.019 261 K HA 0.000 4.319 4.320 -0.001 0.000 0.209 261 K C -0.577 175.844 176.600 -0.299 0.000 1.032 261 K CA 0.974 56.889 56.287 -0.620 0.000 0.947 261 K CB -0.336 31.786 32.500 -0.630 0.000 0.757 261 K HN 0.858 nan 8.250 nan 0.000 0.444 262 H N 0.730 119.589 119.070 -0.350 0.000 3.302 262 H HA -0.117 4.439 4.556 -0.001 0.000 0.341 262 H C 0.035 175.195 175.328 -0.280 0.000 1.049 262 H CA 0.019 55.975 56.048 -0.153 0.000 1.073 262 H CB -1.354 28.513 29.762 0.174 0.000 1.565 262 H HN 0.478 nan 8.280 nan 0.000 0.375 263 H N 4.011 122.866 119.070 -0.359 0.000 2.548 263 H HA -0.027 4.528 4.556 -0.001 0.000 0.268 263 H C 1.787 176.883 175.328 -0.386 0.000 0.975 263 H CA 0.894 56.760 56.048 -0.303 0.000 1.195 263 H CB 0.183 29.797 29.762 -0.245 0.000 1.397 263 H HN 0.720 nan 8.280 nan 0.000 0.572 264 H N 0.906 119.708 119.070 -0.448 0.000 2.325 264 H HA -0.154 4.401 4.556 -0.001 0.000 0.293 264 H C 1.445 176.526 175.328 -0.412 0.000 1.106 264 H CA 1.338 57.088 56.048 -0.496 0.000 1.247 264 H CB -0.200 29.101 29.762 -0.769 0.000 1.359 264 H HN 0.570 nan 8.280 nan 0.000 0.488 265 H N -1.061 118.012 119.070 0.004 0.000 2.547 265 H HA 0.068 4.623 4.556 -0.001 0.000 0.266 265 H C 0.802 176.150 175.328 0.033 0.000 0.988 265 H CA 0.494 56.567 56.048 0.042 0.000 1.147 265 H CB 0.378 30.198 29.762 0.097 0.000 1.365 265 H HN 0.431 nan 8.280 nan 0.000 0.589 266 H N -1.109 117.904 119.070 -0.095 0.000 4.267 266 H HA 0.314 4.869 4.556 -0.001 0.000 0.428 266 H C -0.157 174.938 175.328 -0.388 0.000 1.393 266 H CA -0.523 55.381 56.048 -0.239 0.000 0.918 266 H CB 1.193 30.927 29.762 -0.047 0.000 1.062 266 H HN 0.012 nan 8.280 nan 0.000 0.785 267 H N 0.000 118.822 119.070 -0.414 0.000 2.539 267 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 267 H CA 0.000 55.870 56.048 -0.297 0.000 1.023 267 H CB 0.000 29.508 29.762 -0.424 0.000 1.292 267 H HN 0.000 nan 8.280 nan 0.000 0.496