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 3hja_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAINGFGR IGRNVFKIAF ERGIDIVAIN DLTDPKTLAH LLKYDSTFGV DATA SEQUENCE YNKKVESRDG AIVVDGREIK IIAERDPKNL PWAKLGIDVV IESTGVFSSA DATA SEQUENCE TSDKGGYLDH VNHAGAKKVI LTVPAKDEIK TIVLGVNDHD INSDLKAVSN DATA SEQUENCE ASCTTNCLAP LAKVLHESFG IEQGLMTTVH AYTNDQRILD LPHSDLRRAR DATA SEQUENCE AAALSIIPTS TGAAKAVGLV LPELKGKLNG TSMRVPVPTG SIVDLTVQLK DATA SEQUENCE KKDVTKEEIN SVLRKASETP ELKGILGYTE DPIVSSDIKG NSHSSIVDGL DATA SEQUENCE ETMVLENGFA KILSWYDNEF GYSTRVVDLA QKLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 K N 3.938 124.293 120.400 -0.075 0.000 2.263 2 K HA 0.615 4.935 4.320 0.001 0.000 0.272 2 K C -1.320 175.208 176.600 -0.120 0.000 1.033 2 K CA -0.673 55.565 56.287 -0.082 0.000 0.884 2 K CB 1.963 34.427 32.500 -0.060 0.000 1.107 2 K HN 0.600 nan 8.250 nan 0.000 0.460 3 L N 2.464 123.611 121.223 -0.126 0.000 2.317 3 L HA 0.624 4.964 4.340 0.001 0.000 0.281 3 L C -1.097 175.653 176.870 -0.200 0.000 1.024 3 L CA -0.165 54.578 54.840 -0.161 0.000 0.810 3 L CB 1.637 43.623 42.059 -0.123 0.000 1.240 3 L HN 0.750 nan 8.230 nan 0.000 0.427 4 A N 5.569 128.187 122.820 -0.337 0.000 2.374 4 A HA 0.806 5.127 4.320 0.001 0.000 0.317 4 A C -1.058 176.361 177.584 -0.275 0.000 1.094 4 A CA -0.533 51.248 52.037 -0.427 0.000 0.765 4 A CB 0.991 19.311 19.000 -1.134 0.000 1.268 4 A HN 0.649 nan 8.150 nan 0.000 0.438 5 I N 1.803 122.330 120.570 -0.072 0.000 2.389 5 I HA 0.250 4.420 4.170 0.001 0.000 0.288 5 I C -0.456 175.759 176.117 0.163 0.000 0.999 5 I CA -0.515 60.828 61.300 0.072 0.000 1.129 5 I CB 1.906 40.054 38.000 0.248 0.000 1.288 5 I HN 0.662 nan 8.210 nan 0.000 0.444 6 N N 4.856 123.658 118.700 0.170 0.000 2.501 6 N HA 0.588 5.328 4.740 0.001 0.000 0.245 6 N C -0.295 175.394 175.510 0.297 0.000 0.974 6 N CA 0.104 53.339 53.050 0.308 0.000 0.941 6 N CB 1.147 39.867 38.487 0.389 0.000 1.122 6 N HN 0.840 nan 8.380 nan 0.000 0.507 7 G N 2.941 111.921 108.800 0.301 0.000 2.860 7 G HA2 -0.194 3.767 3.960 0.001 0.000 0.547 7 G HA3 -0.194 3.767 3.960 0.001 0.000 0.547 7 G C -0.751 174.328 174.900 0.299 0.000 1.103 7 G CA -0.812 44.448 45.100 0.267 0.000 1.126 7 G HN 0.478 nan 8.290 nan 0.000 0.490 8 F N 3.632 123.643 119.950 0.102 0.000 2.752 8 F HA 0.532 5.059 4.527 0.001 0.000 0.332 8 F C 1.152 176.988 175.800 0.060 0.000 1.188 8 F CA -0.132 57.912 58.000 0.073 0.000 1.296 8 F CB -0.116 38.910 39.000 0.045 0.000 1.526 8 F HN 0.589 nan 8.300 nan 0.000 0.576 9 G N 1.117 109.933 108.800 0.027 0.000 2.773 9 G HA2 0.145 4.105 3.960 0.001 0.000 0.186 9 G HA3 0.145 4.105 3.960 0.001 0.000 0.186 9 G C 1.098 175.954 174.900 -0.073 0.000 1.411 9 G CA -0.344 44.748 45.100 -0.013 0.000 1.054 9 G HN 0.116 nan 8.290 nan 0.000 0.579 10 R N -0.657 119.844 120.500 0.002 0.000 2.073 10 R HA -0.024 4.317 4.340 0.001 0.000 0.234 10 R C 2.420 178.748 176.300 0.046 0.000 1.134 10 R CA 0.805 56.926 56.100 0.035 0.000 0.952 10 R CB -0.922 29.427 30.300 0.082 0.000 0.850 10 R HN 0.385 nan 8.270 nan 0.000 0.433 11 I N -0.114 120.495 120.570 0.065 0.000 2.233 11 I HA -0.073 4.098 4.170 0.001 0.000 0.243 11 I C 2.424 178.570 176.117 0.050 0.000 1.093 11 I CA 1.434 62.789 61.300 0.092 0.000 1.380 11 I CB -1.828 36.261 38.000 0.147 0.000 1.067 11 I HN 0.196 nan 8.210 nan 0.000 0.413 12 G N 1.172 109.996 108.800 0.041 0.000 2.469 12 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 12 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 12 G C 1.890 176.744 174.900 -0.076 0.000 1.150 12 G CA 0.532 45.671 45.100 0.065 0.000 0.763 12 G HN 0.342 nan 8.290 nan 0.000 0.561 13 R N -0.013 120.261 120.500 -0.377 0.000 2.093 13 R HA 0.029 4.369 4.340 0.001 0.000 0.224 13 R C 2.380 178.577 176.300 -0.171 0.000 1.101 13 R CA 0.880 56.634 56.100 -0.577 0.000 0.979 13 R CB -0.337 29.516 30.300 -0.745 0.000 0.877 13 R HN 0.272 nan 8.270 nan 0.000 0.441 14 N N 0.688 119.336 118.700 -0.087 0.000 2.120 14 N HA -0.121 4.620 4.740 0.001 0.000 0.188 14 N C 1.976 177.453 175.510 -0.056 0.000 1.024 14 N CA 1.110 54.131 53.050 -0.049 0.000 0.852 14 N CB -0.243 38.231 38.487 -0.022 0.000 1.003 14 N HN -0.011 nan 8.380 nan 0.000 0.424 15 V N 1.610 121.510 119.914 -0.023 0.000 2.287 15 V HA -0.251 3.869 4.120 0.001 0.000 0.248 15 V C 2.074 178.198 176.094 0.051 0.000 1.053 15 V CA 1.555 63.845 62.300 -0.015 0.000 1.027 15 V CB -0.760 31.076 31.823 0.021 0.000 0.646 15 V HN 0.179 nan 8.190 nan 0.000 0.447 16 F N 1.077 121.044 119.950 0.027 0.000 2.063 16 F HA -0.291 4.236 4.527 0.001 0.000 0.298 16 F C 2.461 178.325 175.800 0.107 0.000 1.109 16 F CA 2.290 60.364 58.000 0.123 0.000 1.212 16 F CB -0.219 38.936 39.000 0.259 0.000 0.973 16 F HN 0.029 nan 8.300 nan 0.000 0.480 17 K N 0.172 120.724 120.400 0.253 0.000 2.057 17 K HA -0.128 4.192 4.320 0.001 0.000 0.206 17 K C 2.046 178.727 176.600 0.135 0.000 1.050 17 K CA 1.896 58.302 56.287 0.199 0.000 0.935 17 K CB -0.315 32.213 32.500 0.046 0.000 0.715 17 K HN 0.361 nan 8.250 nan 0.000 0.439 18 I N 1.075 121.660 120.570 0.025 0.000 2.163 18 I HA -0.277 3.893 4.170 0.001 0.000 0.240 18 I C 2.553 178.644 176.117 -0.044 0.000 1.081 18 I CA 1.204 62.483 61.300 -0.034 0.000 1.353 18 I CB -0.431 37.462 38.000 -0.179 0.000 1.054 18 I HN 0.129 nan 8.210 nan 0.000 0.407 19 A N 0.617 123.385 122.820 -0.086 0.000 1.883 19 A HA -0.287 4.034 4.320 0.001 0.000 0.217 19 A C 2.286 179.791 177.584 -0.131 0.000 1.186 19 A CA 1.704 53.667 52.037 -0.122 0.000 0.624 19 A CB -1.173 17.738 19.000 -0.150 0.000 0.822 19 A HN 0.440 nan 8.150 nan 0.000 0.444 20 F N 0.916 120.676 119.950 -0.317 0.000 2.091 20 F HA -0.217 4.311 4.527 0.000 0.000 0.299 20 F C 2.346 178.080 175.800 -0.109 0.000 1.103 20 F CA 2.263 60.095 58.000 -0.280 0.000 1.228 20 F CB -0.041 38.774 39.000 -0.308 0.000 0.984 20 F HN 0.229 nan 8.300 nan 0.000 0.477 21 E N 0.229 120.514 120.200 0.141 0.000 2.209 21 E HA -0.191 4.159 4.350 0.001 0.000 0.196 21 E C 2.132 178.702 176.600 -0.051 0.000 0.993 21 E CA 1.096 57.541 56.400 0.074 0.000 0.819 21 E CB -0.404 29.361 29.700 0.109 0.000 0.745 21 E HN 0.517 nan 8.360 nan 0.000 0.477 22 R N -0.603 119.846 120.500 -0.086 0.000 2.310 22 R HA 0.085 4.426 4.340 0.001 0.000 0.202 22 R C 1.117 177.332 176.300 -0.143 0.000 0.933 22 R CA 0.538 56.577 56.100 -0.101 0.000 1.054 22 R CB 0.274 30.519 30.300 -0.093 0.000 0.985 22 R HN 0.213 nan 8.270 nan 0.000 0.489 23 G N 1.554 110.222 108.800 -0.219 0.000 2.148 23 G HA2 -0.280 3.680 3.960 0.001 0.000 0.254 23 G HA3 -0.280 3.680 3.960 0.001 0.000 0.254 23 G C 0.237 175.007 174.900 -0.217 0.000 0.981 23 G CA -0.214 44.736 45.100 -0.249 0.000 0.670 23 G HN 0.250 nan 8.290 nan 0.000 0.528 24 I N 1.090 121.538 120.570 -0.204 0.000 2.648 24 I HA 0.101 4.271 4.170 0.001 0.000 0.284 24 I C 0.598 176.610 176.117 -0.176 0.000 1.153 24 I CA -0.199 61.002 61.300 -0.165 0.000 1.426 24 I CB 0.593 38.504 38.000 -0.148 0.000 1.381 24 I HN 0.056 nan 8.210 nan 0.000 0.571 25 D N 7.892 128.215 120.400 -0.129 0.000 2.359 25 D HA 0.170 4.810 4.640 0.001 0.000 0.250 25 D C -0.247 176.007 176.300 -0.076 0.000 1.264 25 D CA -0.070 53.871 54.000 -0.098 0.000 0.911 25 D CB 0.171 40.929 40.800 -0.071 0.000 1.056 25 D HN 0.216 nan 8.370 nan 0.000 0.499 26 I N 4.658 125.194 120.570 -0.056 0.000 2.308 26 I HA 0.010 4.180 4.170 0.001 0.000 0.293 26 I C 1.496 177.647 176.117 0.057 0.000 1.078 26 I CA -0.562 60.736 61.300 -0.004 0.000 1.292 26 I CB 1.412 39.413 38.000 0.001 0.000 1.423 26 I HN 0.192 nan 8.210 nan 0.000 0.493 27 V N 5.582 125.509 119.914 0.021 0.000 2.446 27 V HA 0.174 4.295 4.120 0.001 0.000 0.244 27 V C 0.949 177.092 176.094 0.082 0.000 1.039 27 V CA 1.116 63.442 62.300 0.043 0.000 1.045 27 V CB -0.219 31.615 31.823 0.019 0.000 0.681 27 V HN 0.830 nan 8.190 nan 0.000 0.459 28 A N -0.544 122.321 122.820 0.075 0.000 2.574 28 A HA 0.770 5.090 4.320 0.001 0.000 0.297 28 A C -1.367 176.278 177.584 0.102 0.000 1.062 28 A CA -0.414 51.700 52.037 0.129 0.000 0.686 28 A CB 1.436 20.609 19.000 0.288 0.000 1.285 28 A HN 0.149 nan 8.150 nan 0.000 0.403 29 I N 1.693 122.300 120.570 0.062 0.000 2.433 29 I HA 0.353 4.523 4.170 0.001 0.000 0.292 29 I C -0.264 175.916 176.117 0.105 0.000 1.001 29 I CA -0.590 60.712 61.300 0.002 0.000 1.119 29 I CB 2.153 39.920 38.000 -0.388 0.000 1.289 29 I HN 0.699 nan 8.210 nan 0.000 0.438 30 N N 4.804 123.640 118.700 0.228 0.000 2.399 30 N HA 0.425 5.165 4.740 0.001 0.000 0.295 30 N C -1.316 174.311 175.510 0.196 0.000 1.048 30 N CA -0.176 53.005 53.050 0.218 0.000 0.886 30 N CB 1.549 40.220 38.487 0.308 0.000 1.185 30 N HN 0.647 nan 8.380 nan 0.000 0.487 31 D N 1.853 122.341 120.400 0.147 0.000 3.236 31 D HA 0.304 4.945 4.640 0.001 0.000 0.325 31 D C -0.609 175.762 176.300 0.119 0.000 1.352 31 D CA -0.277 53.817 54.000 0.157 0.000 0.979 31 D CB 0.741 41.643 40.800 0.169 0.000 1.410 31 D HN 0.418 nan 8.370 nan 0.000 0.588 32 L N 0.896 122.182 121.223 0.105 0.000 3.110 32 L HA 0.284 4.625 4.340 0.001 0.000 0.266 32 L C 0.596 177.504 176.870 0.064 0.000 1.257 32 L CA 0.073 54.961 54.840 0.079 0.000 1.038 32 L CB 1.035 43.138 42.059 0.073 0.000 1.395 32 L HN 0.191 nan 8.230 nan 0.000 0.566 33 T N -1.340 113.253 114.554 0.065 0.000 2.654 33 T HA 0.381 4.731 4.350 0.001 0.000 0.289 33 T C -1.734 172.993 174.700 0.045 0.000 1.062 33 T CA -0.533 61.600 62.100 0.056 0.000 1.041 33 T CB 1.777 70.686 68.868 0.069 0.000 1.417 33 T HN 0.242 nan 8.240 nan 0.000 0.510 34 D N 0.185 120.610 120.400 0.040 0.000 2.387 34 D HA 0.457 5.097 4.640 0.001 0.000 0.255 34 D C -2.057 174.260 176.300 0.029 0.000 1.081 34 D CA -2.016 52.002 54.000 0.029 0.000 0.994 34 D CB 0.251 41.066 40.800 0.025 0.000 1.127 34 D HN 0.159 nan 8.370 nan 0.000 0.513 35 P HA -0.089 nan 4.420 nan 0.000 0.218 35 P C 1.318 178.638 177.300 0.033 0.000 1.149 35 P CA 2.479 65.585 63.100 0.009 0.000 0.817 35 P CB -0.103 31.598 31.700 0.003 0.000 0.785 36 K N -0.463 119.963 120.400 0.043 0.000 2.057 36 K HA -0.127 4.193 4.320 0.001 0.000 0.207 36 K C 2.114 178.776 176.600 0.102 0.000 1.049 36 K CA 2.341 58.666 56.287 0.063 0.000 0.931 36 K CB -2.188 30.337 32.500 0.042 0.000 0.714 36 K HN 0.167 nan 8.250 nan 0.000 0.440 37 T N 1.293 115.901 114.554 0.090 0.000 2.777 37 T HA 0.025 4.376 4.350 0.001 0.000 0.266 37 T C 2.036 176.838 174.700 0.170 0.000 1.040 37 T CA 1.270 63.444 62.100 0.124 0.000 1.141 37 T CB -0.216 68.705 68.868 0.089 0.000 0.868 37 T HN 0.344 nan 8.240 nan 0.000 0.444 38 L N 0.759 122.067 121.223 0.141 0.000 2.056 38 L HA -0.014 4.327 4.340 0.001 0.000 0.207 38 L C 3.094 180.073 176.870 0.182 0.000 1.078 38 L CA 1.119 56.077 54.840 0.197 0.000 0.749 38 L CB -0.735 41.381 42.059 0.096 0.000 0.901 38 L HN 0.237 nan 8.230 nan 0.000 0.433 39 A N -0.400 122.484 122.820 0.107 0.000 1.902 39 A HA -0.295 4.026 4.320 0.001 0.000 0.217 39 A C 2.116 179.767 177.584 0.112 0.000 1.181 39 A CA 1.964 54.048 52.037 0.079 0.000 0.623 39 A CB -0.822 18.215 19.000 0.062 0.000 0.818 39 A HN 0.506 nan 8.150 nan 0.000 0.443 40 H N -0.179 118.946 119.070 0.092 0.000 2.353 40 H HA 0.020 4.577 4.556 0.001 0.000 0.300 40 H C 1.728 177.147 175.328 0.152 0.000 1.090 40 H CA 1.894 58.031 56.048 0.148 0.000 1.327 40 H CB -0.227 29.620 29.762 0.142 0.000 1.383 40 H HN 0.364 nan 8.280 nan 0.000 0.508 41 L N -0.545 120.741 121.223 0.106 0.000 2.093 41 L HA -0.128 4.212 4.340 0.001 0.000 0.208 41 L C 2.329 179.153 176.870 -0.076 0.000 1.085 41 L CA 0.674 55.528 54.840 0.023 0.000 0.755 41 L CB -0.338 41.763 42.059 0.069 0.000 0.904 41 L HN 0.305 nan 8.230 nan 0.000 0.435 42 L N 0.313 121.494 121.223 -0.070 0.000 2.056 42 L HA -0.192 4.148 4.340 0.001 0.000 0.207 42 L C 2.509 179.265 176.870 -0.189 0.000 1.078 42 L CA 1.814 56.545 54.840 -0.182 0.000 0.749 42 L CB -0.478 41.506 42.059 -0.126 0.000 0.901 42 L HN 0.068 nan 8.230 nan 0.000 0.433 43 K N -0.907 119.393 120.400 -0.166 0.000 2.062 43 K HA -0.102 4.219 4.320 0.001 0.000 0.205 43 K C -0.348 175.956 176.600 -0.493 0.000 1.051 43 K CA 1.267 57.369 56.287 -0.308 0.000 0.941 43 K CB -0.205 32.010 32.500 -0.475 0.000 0.719 43 K HN 0.321 nan 8.250 nan 0.000 0.440 44 Y N 1.072 121.266 120.300 -0.176 0.000 2.388 44 Y HA 0.300 4.850 4.550 0.000 0.000 0.328 44 Y C -0.848 174.984 175.900 -0.113 0.000 0.963 44 Y CA -1.509 56.497 58.100 -0.157 0.000 1.240 44 Y CB 1.212 39.513 38.460 -0.266 0.000 1.118 44 Y HN -0.039 nan 8.280 nan 0.000 0.484 45 D N 1.547 121.991 120.400 0.072 0.000 2.381 45 D HA 0.190 4.830 4.640 0.001 0.000 0.235 45 D C 0.351 176.671 176.300 0.035 0.000 1.068 45 D CA -0.012 54.017 54.000 0.048 0.000 0.832 45 D CB 1.782 42.629 40.800 0.078 0.000 1.101 45 D HN 0.515 nan 8.370 nan 0.000 0.515 46 S N 1.833 117.537 115.700 0.006 0.000 2.399 46 S HA -0.111 4.359 4.470 0.001 0.000 0.231 46 S C 1.744 176.283 174.600 -0.102 0.000 1.022 46 S CA 1.167 59.353 58.200 -0.024 0.000 0.983 46 S CB 0.215 63.406 63.200 -0.015 0.000 0.803 46 S HN 0.570 nan 8.310 nan 0.000 0.480 47 T N 0.765 115.199 114.554 -0.200 0.000 2.901 47 T HA 0.164 4.515 4.350 0.001 0.000 0.252 47 T C 0.955 175.314 174.700 -0.568 0.000 1.035 47 T CA 0.780 62.589 62.100 -0.484 0.000 1.142 47 T CB -0.186 68.216 68.868 -0.776 0.000 0.869 47 T HN 0.375 nan 8.240 nan 0.000 0.442 48 F N 0.911 120.838 119.950 -0.038 0.000 2.704 48 F HA 0.512 5.039 4.527 0.000 0.000 0.304 48 F C 1.558 177.336 175.800 -0.038 0.000 1.094 48 F CA -0.046 57.918 58.000 -0.060 0.000 1.275 48 F CB 0.120 39.075 39.000 -0.075 0.000 1.073 48 F HN 0.356 nan 8.300 nan 0.000 0.586 49 G N 0.152 109.015 108.800 0.105 0.000 2.549 49 G HA2 -0.069 3.891 3.960 0.001 0.000 0.404 49 G HA3 -0.069 3.891 3.960 0.001 0.000 0.404 49 G C -1.142 173.818 174.900 0.099 0.000 1.292 49 G CA -0.943 44.211 45.100 0.090 0.000 0.935 49 G HN -0.052 nan 8.290 nan 0.000 0.512 50 V N 1.058 121.026 119.914 0.090 0.000 2.508 50 V HA 0.339 4.459 4.120 0.001 0.000 0.281 50 V C 0.579 176.710 176.094 0.061 0.000 1.041 50 V CA -0.374 61.950 62.300 0.041 0.000 1.016 50 V CB 1.010 32.865 31.823 0.053 0.000 0.984 50 V HN 0.754 nan 8.190 nan 0.000 0.478 51 Y N 4.970 125.180 120.300 -0.151 0.000 2.569 51 Y HA 0.096 4.646 4.550 0.000 0.000 0.332 51 Y C 1.147 176.983 175.900 -0.106 0.000 1.120 51 Y CA -0.727 57.306 58.100 -0.113 0.000 1.416 51 Y CB 0.246 38.621 38.460 -0.141 0.000 1.210 51 Y HN 0.723 nan 8.280 nan 0.000 0.528 52 N N 5.204 123.809 118.700 -0.158 0.000 2.652 52 N HA 0.056 4.796 4.740 0.001 0.000 0.259 52 N C -1.106 174.199 175.510 -0.341 0.000 1.240 52 N CA 0.231 53.165 53.050 -0.193 0.000 0.951 52 N CB -0.346 38.089 38.487 -0.087 0.000 1.281 52 N HN 0.557 nan 8.380 nan 0.000 0.507 53 K N -0.126 119.948 120.400 -0.543 0.000 2.435 53 K HA 0.253 4.573 4.320 0.001 0.000 0.251 53 K C -0.563 175.869 176.600 -0.279 0.000 0.954 53 K CA -0.890 55.120 56.287 -0.461 0.000 0.820 53 K CB 2.209 34.261 32.500 -0.746 0.000 1.292 53 K HN -0.055 nan 8.250 nan 0.000 0.436 54 K N 2.124 122.430 120.400 -0.157 0.000 2.378 54 K HA 0.152 4.472 4.320 0.001 0.000 0.288 54 K C -1.006 175.554 176.600 -0.068 0.000 1.057 54 K CA -0.179 56.058 56.287 -0.084 0.000 0.971 54 K CB 0.442 32.920 32.500 -0.037 0.000 0.975 54 K HN 0.268 nan 8.250 nan 0.000 0.475 55 V N 5.030 124.914 119.914 -0.050 0.000 2.409 55 V HA 0.278 4.398 4.120 0.001 0.000 0.291 55 V C -0.320 175.779 176.094 0.008 0.000 1.020 55 V CA -0.700 61.590 62.300 -0.016 0.000 0.848 55 V CB 1.318 33.137 31.823 -0.007 0.000 0.990 55 V HN 0.863 nan 8.190 nan 0.000 0.430 56 E N 3.801 124.013 120.200 0.019 0.000 2.288 56 E HA 0.737 5.087 4.350 0.001 0.000 0.268 56 E C -0.769 175.848 176.600 0.029 0.000 0.885 56 E CA -0.582 55.835 56.400 0.029 0.000 0.767 56 E CB 2.320 32.037 29.700 0.029 0.000 1.220 56 E HN 0.704 nan 8.360 nan 0.000 0.427 57 S N 3.258 118.979 115.700 0.034 0.000 2.532 57 S HA 0.787 5.257 4.470 0.001 0.000 0.301 57 S C -0.284 174.332 174.600 0.026 0.000 1.083 57 S CA -0.920 57.297 58.200 0.028 0.000 1.025 57 S CB 1.632 64.853 63.200 0.035 0.000 1.056 57 S HN 0.728 nan 8.310 nan 0.000 0.494 58 R N 0.363 120.876 120.500 0.021 0.000 2.906 58 R HA 0.530 4.871 4.340 0.001 0.000 0.258 58 R C -1.627 174.683 176.300 0.017 0.000 1.156 58 R CA -1.112 55.001 56.100 0.021 0.000 0.996 58 R CB 0.132 30.445 30.300 0.022 0.000 1.259 58 R HN 0.521 nan 8.270 nan 0.000 0.462 59 D N 0.528 120.938 120.400 0.017 0.000 2.450 59 D HA 0.102 4.743 4.640 0.001 0.000 0.247 59 D C 0.749 177.058 176.300 0.015 0.000 1.162 59 D CA 1.903 55.912 54.000 0.015 0.000 0.879 59 D CB 0.860 41.668 40.800 0.014 0.000 1.163 59 D HN 0.826 nan 8.370 nan 0.000 0.472 60 G N 1.776 110.583 108.800 0.013 0.000 2.187 60 G HA2 -0.093 3.867 3.960 0.001 0.000 0.261 60 G HA3 -0.093 3.867 3.960 0.001 0.000 0.261 60 G C 0.220 175.128 174.900 0.013 0.000 1.000 60 G CA 0.518 45.625 45.100 0.013 0.000 0.718 60 G HN 0.886 nan 8.290 nan 0.000 0.519 61 A N -1.144 121.681 122.820 0.009 0.000 2.608 61 A HA 0.811 5.131 4.320 0.001 0.000 0.292 61 A C -0.392 177.191 177.584 -0.001 0.000 1.066 61 A CA -0.250 51.792 52.037 0.008 0.000 0.676 61 A CB 1.022 20.037 19.000 0.025 0.000 1.277 61 A HN 1.714 nan 8.150 nan 0.000 0.413 62 I N -1.341 119.223 120.570 -0.011 0.000 2.910 62 I HA 0.933 5.103 4.170 0.001 0.000 0.310 62 I C -1.070 175.067 176.117 0.033 0.000 1.043 62 I CA -1.261 60.034 61.300 -0.009 0.000 1.053 62 I CB 2.151 40.111 38.000 -0.067 0.000 1.242 62 I HN 0.301 nan 8.210 nan 0.000 0.452 63 V N 4.249 124.188 119.914 0.041 0.000 2.531 63 V HA 0.481 4.601 4.120 0.001 0.000 0.301 63 V C -0.350 175.788 176.094 0.073 0.000 1.034 63 V CA -0.605 61.741 62.300 0.076 0.000 0.865 63 V CB 1.744 33.605 31.823 0.063 0.000 0.995 63 V HN 0.581 nan 8.190 nan 0.000 0.424 64 V N 3.138 123.129 119.914 0.128 0.000 2.407 64 V HA 0.432 4.553 4.120 0.001 0.000 0.291 64 V C -0.041 176.141 176.094 0.147 0.000 1.018 64 V CA -0.568 61.763 62.300 0.051 0.000 0.842 64 V CB 1.365 33.146 31.823 -0.069 0.000 0.996 64 V HN 0.968 nan 8.190 nan 0.000 0.426 65 D N 4.607 125.046 120.400 0.065 0.000 2.720 65 D HA -0.197 4.443 4.640 0.001 0.000 0.229 65 D C 1.409 177.799 176.300 0.149 0.000 1.198 65 D CA 1.955 56.021 54.000 0.109 0.000 0.639 65 D CB -0.890 40.005 40.800 0.158 0.000 1.003 65 D HN 1.367 nan 8.370 nan 0.000 0.411 66 G N -0.385 108.483 108.800 0.112 0.000 2.245 66 G HA2 -0.399 3.561 3.960 0.001 0.000 0.264 66 G HA3 -0.399 3.561 3.960 0.001 0.000 0.264 66 G C 0.466 175.441 174.900 0.125 0.000 0.985 66 G CA 0.416 45.576 45.100 0.099 0.000 0.625 66 G HN 0.534 nan 8.290 nan 0.000 0.536 67 R N 1.183 121.806 120.500 0.205 0.000 2.234 67 R HA 0.403 4.743 4.340 0.001 0.000 0.324 67 R C 0.097 176.521 176.300 0.206 0.000 1.054 67 R CA -0.353 55.878 56.100 0.218 0.000 0.912 67 R CB 0.987 31.487 30.300 0.333 0.000 1.030 67 R HN 0.490 nan 8.270 nan 0.000 0.455 68 E N 3.598 123.881 120.200 0.140 0.000 2.259 68 E HA 0.195 4.546 4.350 0.001 0.000 0.281 68 E C -0.916 175.762 176.600 0.130 0.000 1.027 68 E CA -0.528 55.942 56.400 0.116 0.000 0.838 68 E CB 0.712 30.458 29.700 0.077 0.000 1.066 68 E HN 0.351 nan 8.360 nan 0.000 0.401 69 I N 4.339 124.984 120.570 0.125 0.000 2.466 69 I HA 0.217 4.388 4.170 0.001 0.000 0.289 69 I C -0.066 176.088 176.117 0.062 0.000 1.026 69 I CA -0.629 60.744 61.300 0.122 0.000 1.078 69 I CB 1.735 39.850 38.000 0.192 0.000 1.249 69 I HN 0.381 nan 8.210 nan 0.000 0.429 70 K N 5.946 126.386 120.400 0.067 0.000 2.401 70 K HA 0.314 4.634 4.320 0.001 0.000 0.278 70 K C -0.752 175.867 176.600 0.032 0.000 1.018 70 K CA -0.197 56.123 56.287 0.056 0.000 0.981 70 K CB 0.557 33.107 32.500 0.084 0.000 0.933 70 K HN 0.437 nan 8.250 nan 0.000 0.477 71 I N 6.594 127.171 120.570 0.011 0.000 2.339 71 I HA 0.305 4.476 4.170 0.001 0.000 0.290 71 I C 0.206 176.335 176.117 0.020 0.000 0.994 71 I CA -0.600 60.694 61.300 -0.010 0.000 1.191 71 I CB 0.995 38.972 38.000 -0.038 0.000 1.343 71 I HN 0.560 nan 8.210 nan 0.000 0.458 72 I N 4.479 125.072 120.570 0.038 0.000 2.648 72 I HA 0.661 4.832 4.170 0.001 0.000 0.304 72 I C 0.239 176.378 176.117 0.036 0.000 1.009 72 I CA -0.784 60.535 61.300 0.032 0.000 1.114 72 I CB 2.221 40.238 38.000 0.028 0.000 1.293 72 I HN 0.637 nan 8.210 nan 0.000 0.449 73 A N 3.469 126.303 122.820 0.023 0.000 3.216 73 A HA 0.547 4.867 4.320 0.001 0.000 0.321 73 A C -0.741 176.859 177.584 0.027 0.000 1.042 73 A CA -0.242 51.817 52.037 0.036 0.000 0.838 73 A CB 0.117 19.136 19.000 0.032 0.000 1.136 73 A HN 0.602 nan 8.150 nan 0.000 0.483 74 E N 0.739 120.957 120.200 0.029 0.000 2.182 74 E HA 0.382 4.733 4.350 0.001 0.000 0.258 74 E C 0.822 177.456 176.600 0.056 0.000 0.879 74 E CA -0.581 55.824 56.400 0.009 0.000 0.754 74 E CB 0.910 30.574 29.700 -0.059 0.000 1.162 74 E HN 0.468 nan 8.360 nan 0.000 0.419 75 R N 2.940 123.481 120.500 0.070 0.000 2.092 75 R HA -0.049 4.291 4.340 0.001 0.000 0.231 75 R C -0.108 176.298 176.300 0.177 0.000 1.119 75 R CA 1.045 57.223 56.100 0.130 0.000 0.970 75 R CB 0.279 30.638 30.300 0.099 0.000 0.864 75 R HN 0.441 nan 8.270 nan 0.000 0.440 76 D N 0.026 120.463 120.400 0.062 0.000 2.329 76 D HA 0.114 4.755 4.640 0.001 0.000 0.232 76 D C -1.785 174.424 176.300 -0.152 0.000 1.088 76 D CA -2.498 51.492 54.000 -0.018 0.000 0.835 76 D CB 1.889 42.673 40.800 -0.026 0.000 1.078 76 D HN 0.031 nan 8.370 nan 0.000 0.495 77 P HA -0.149 nan 4.420 nan 0.000 0.225 77 P C 1.005 178.087 177.300 -0.364 0.000 1.148 77 P CA 0.847 63.687 63.100 -0.434 0.000 0.779 77 P CB 0.086 31.265 31.700 -0.869 0.000 0.780 78 K N 0.409 120.652 120.400 -0.261 0.000 2.280 78 K HA -0.099 4.222 4.320 0.001 0.000 0.202 78 K C 1.225 177.801 176.600 -0.041 0.000 1.047 78 K CA 1.416 57.636 56.287 -0.111 0.000 0.942 78 K CB -0.959 31.500 32.500 -0.068 0.000 0.739 78 K HN 0.156 nan 8.250 nan 0.000 0.457 79 N N 0.532 119.158 118.700 -0.124 0.000 2.336 79 N HA 0.144 4.884 4.740 0.001 0.000 0.189 79 N C -0.509 174.850 175.510 -0.251 0.000 1.113 79 N CA -0.343 52.635 53.050 -0.120 0.000 0.858 79 N CB 0.165 38.596 38.487 -0.092 0.000 0.970 79 N HN 0.069 nan 8.380 nan 0.000 0.471 80 L N 1.982 122.949 121.223 -0.426 0.000 2.397 80 L HA 0.218 4.559 4.340 0.001 0.000 0.271 80 L C -1.596 174.847 176.870 -0.713 0.000 1.148 80 L CA -1.491 52.877 54.840 -0.787 0.000 0.825 80 L CB 0.585 41.790 42.059 -1.423 0.000 1.117 80 L HN -0.082 nan 8.230 nan 0.000 0.456 81 P HA 0.012 nan 4.420 nan 0.000 0.220 81 P C 0.498 177.821 177.300 0.038 0.000 1.793 81 P CA 0.015 62.984 63.100 -0.217 0.000 0.917 81 P CB -0.212 31.420 31.700 -0.114 0.000 1.755 82 W N 0.672 121.968 121.300 -0.007 0.000 2.388 82 W HA -0.092 4.569 4.660 0.001 0.000 0.294 82 W C 2.374 178.886 176.519 -0.012 0.000 1.212 82 W CA 0.349 57.697 57.345 0.004 0.000 1.271 82 W CB -0.646 28.831 29.460 0.028 0.000 1.126 82 W HN 0.108 nan 8.180 nan 0.000 0.535 83 A N 1.105 124.038 122.820 0.188 0.000 1.858 83 A HA -0.257 4.063 4.320 0.001 0.000 0.216 83 A C 1.867 179.495 177.584 0.073 0.000 1.190 83 A CA 2.115 54.206 52.037 0.091 0.000 0.617 83 A CB -0.954 18.059 19.000 0.022 0.000 0.827 83 A HN 0.293 nan 8.150 nan 0.000 0.443 84 K N -0.298 120.138 120.400 0.059 0.000 2.103 84 K HA -0.046 4.275 4.320 0.001 0.000 0.207 84 K C 1.474 178.116 176.600 0.070 0.000 1.048 84 K CA 1.522 57.837 56.287 0.047 0.000 0.930 84 K CB -0.312 32.203 32.500 0.026 0.000 0.716 84 K HN 0.464 nan 8.250 nan 0.000 0.444 85 L N -0.303 120.993 121.223 0.120 0.000 2.591 85 L HA 0.189 4.529 4.340 0.001 0.000 0.228 85 L C 0.948 177.868 176.870 0.084 0.000 1.133 85 L CA 0.332 55.245 54.840 0.122 0.000 0.880 85 L CB 0.059 42.239 42.059 0.201 0.000 1.033 85 L HN 0.581 nan 8.230 nan 0.000 0.450 86 G N 1.073 109.919 108.800 0.077 0.000 2.198 86 G HA2 -0.246 3.715 3.960 0.001 0.000 0.257 86 G HA3 -0.246 3.715 3.960 0.001 0.000 0.257 86 G C 0.221 175.129 174.900 0.013 0.000 1.042 86 G CA -0.393 44.731 45.100 0.039 0.000 0.791 86 G HN 0.159 nan 8.290 nan 0.000 0.502 87 I N 1.115 121.696 120.570 0.018 0.000 2.587 87 I HA 0.094 4.264 4.170 0.001 0.000 0.284 87 I C 1.125 177.190 176.117 -0.088 0.000 1.134 87 I CA -0.094 61.154 61.300 -0.087 0.000 1.410 87 I CB 0.549 38.405 38.000 -0.239 0.000 1.392 87 I HN 0.111 nan 8.210 nan 0.000 0.545 88 D N 5.259 125.598 120.400 -0.102 0.000 2.149 88 D HA 0.017 4.657 4.640 0.001 0.000 0.206 88 D C 0.332 176.566 176.300 -0.109 0.000 0.967 88 D CA 1.365 55.315 54.000 -0.084 0.000 0.848 88 D CB 0.616 41.373 40.800 -0.073 0.000 0.998 88 D HN 0.250 nan 8.370 nan 0.000 0.474 89 V N 1.708 121.527 119.914 -0.157 0.000 2.525 89 V HA 0.252 4.373 4.120 0.001 0.000 0.299 89 V C -0.112 175.819 176.094 -0.272 0.000 1.034 89 V CA -0.775 61.423 62.300 -0.170 0.000 0.863 89 V CB 2.614 34.358 31.823 -0.132 0.000 0.999 89 V HN -0.230 nan 8.190 nan 0.000 0.423 90 V N 5.623 125.348 119.914 -0.314 0.000 2.439 90 V HA 0.447 4.567 4.120 0.001 0.000 0.282 90 V C -0.058 175.870 176.094 -0.276 0.000 1.039 90 V CA -0.562 61.473 62.300 -0.441 0.000 0.913 90 V CB 1.771 33.213 31.823 -0.634 0.000 0.983 90 V HN 0.582 nan 8.190 nan 0.000 0.460 91 I N 4.070 124.512 120.570 -0.213 0.000 2.301 91 I HA 0.292 4.462 4.170 0.001 0.000 0.292 91 I C 0.318 176.403 176.117 -0.053 0.000 1.046 91 I CA -0.452 60.791 61.300 -0.094 0.000 1.282 91 I CB 1.044 39.027 38.000 -0.028 0.000 1.409 91 I HN 0.671 nan 8.210 nan 0.000 0.484 92 E N 5.303 125.497 120.200 -0.011 0.000 1.986 92 E HA 0.213 4.564 4.350 0.001 0.000 0.264 92 E C 0.081 176.787 176.600 0.177 0.000 1.023 92 E CA -0.250 56.219 56.400 0.114 0.000 0.834 92 E CB 0.330 30.154 29.700 0.208 0.000 1.111 92 E HN 0.492 nan 8.360 nan 0.000 0.417 93 S N 1.257 117.071 115.700 0.189 0.000 2.711 93 S HA 0.036 4.506 4.470 0.001 0.000 0.247 93 S C 1.110 175.814 174.600 0.172 0.000 1.079 93 S CA 0.029 58.331 58.200 0.171 0.000 1.050 93 S CB -0.068 63.223 63.200 0.152 0.000 0.885 93 S HN 0.421 nan 8.310 nan 0.000 0.498 94 T N -2.071 112.607 114.554 0.208 0.000 3.014 94 T HA 0.352 4.702 4.350 0.001 0.000 0.263 94 T C 1.890 176.624 174.700 0.057 0.000 1.078 94 T CA 1.111 63.300 62.100 0.148 0.000 1.135 94 T CB -0.680 68.289 68.868 0.168 0.000 0.895 94 T HN 1.311 nan 8.240 nan 0.000 0.480 95 G N 0.681 109.523 108.800 0.069 0.000 2.184 95 G HA2 -0.320 3.640 3.960 0.001 0.000 0.264 95 G HA3 -0.320 3.640 3.960 0.001 0.000 0.264 95 G C 0.889 175.761 174.900 -0.047 0.000 0.975 95 G CA 0.722 45.837 45.100 0.025 0.000 0.642 95 G HN 1.555 nan 8.290 nan 0.000 0.536 96 V N -3.569 116.236 119.914 -0.183 0.000 3.528 96 V HA 0.708 4.829 4.120 0.001 0.000 0.294 96 V C 0.719 176.523 176.094 -0.483 0.000 1.404 96 V CA 0.203 62.275 62.300 -0.379 0.000 1.065 96 V CB -0.323 31.166 31.823 -0.557 0.000 0.904 96 V HN 0.319 nan 8.190 nan 0.000 0.435 97 F N 1.661 121.698 119.950 0.144 0.000 2.739 97 F HA 0.465 4.992 4.527 0.001 0.000 0.345 97 F C 1.626 177.595 175.800 0.281 0.000 1.373 97 F CA -0.211 57.897 58.000 0.180 0.000 1.160 97 F CB 0.552 39.674 39.000 0.204 0.000 1.137 97 F HN 0.190 nan 8.300 nan 0.000 0.524 98 S N -2.297 113.606 115.700 0.337 0.000 2.593 98 S HA 0.157 4.627 4.470 0.001 0.000 0.217 98 S C 0.733 175.584 174.600 0.418 0.000 0.966 98 S CA -0.111 58.289 58.200 0.333 0.000 0.914 98 S CB -0.094 63.210 63.200 0.173 0.000 0.776 98 S HN 0.103 nan 8.310 nan 0.000 0.523 99 S N 0.719 116.621 115.700 0.338 0.000 2.608 99 S HA 0.743 5.214 4.470 0.001 0.000 0.291 99 S C 1.307 175.792 174.600 -0.192 0.000 1.146 99 S CA -0.327 57.989 58.200 0.192 0.000 1.043 99 S CB 1.521 64.778 63.200 0.094 0.000 1.037 99 S HN 0.426 nan 8.310 nan 0.000 0.520 100 A N 1.620 124.140 122.820 -0.500 0.000 1.902 100 A HA 0.109 4.429 4.320 0.001 0.000 0.217 100 A C 1.245 178.517 177.584 -0.519 0.000 1.181 100 A CA 1.737 53.150 52.037 -1.039 0.000 0.623 100 A CB -0.296 18.402 19.000 -0.503 0.000 0.818 100 A HN 0.677 nan 8.150 nan 0.000 0.443 101 T N -2.607 111.799 114.554 -0.246 0.000 2.792 101 T HA 0.565 4.915 4.350 0.001 0.000 0.303 101 T C -0.907 173.761 174.700 -0.052 0.000 1.310 101 T CA 0.311 62.329 62.100 -0.137 0.000 1.007 101 T CB 1.432 70.233 68.868 -0.111 0.000 1.335 101 T HN 1.268 nan 8.240 nan 0.000 0.504 102 S N 0.727 116.414 115.700 -0.022 0.000 2.656 102 S HA 0.329 4.800 4.470 0.001 0.000 0.265 102 S C -0.392 174.212 174.600 0.006 0.000 1.132 102 S CA 0.087 58.293 58.200 0.009 0.000 0.819 102 S CB 0.603 63.833 63.200 0.049 0.000 1.119 102 S HN 0.823 nan 8.310 nan 0.000 0.476 103 D N -0.025 120.382 120.400 0.012 0.000 2.378 103 D HA 0.064 4.704 4.640 0.001 0.000 0.227 103 D C 0.712 177.026 176.300 0.023 0.000 1.012 103 D CA 0.586 54.590 54.000 0.007 0.000 0.905 103 D CB -0.205 40.598 40.800 0.004 0.000 0.895 103 D HN 0.597 nan 8.370 nan 0.000 0.532 104 K N -0.192 120.242 120.400 0.056 0.000 2.469 104 K HA 0.442 4.762 4.320 0.001 0.000 0.204 104 K C 0.483 177.190 176.600 0.177 0.000 1.047 104 K CA 0.140 56.491 56.287 0.107 0.000 1.072 104 K CB 1.407 33.979 32.500 0.120 0.000 0.863 104 K HN 0.225 nan 8.250 nan 0.000 0.530 105 G N 0.288 109.131 108.800 0.071 0.000 2.661 105 G HA2 0.099 4.060 3.960 0.001 0.000 0.685 105 G HA3 0.099 4.060 3.960 0.001 0.000 0.685 105 G C -0.348 174.560 174.900 0.014 0.000 1.298 105 G CA -0.777 44.290 45.100 -0.056 0.000 0.855 105 G HN 0.394 nan 8.290 nan 0.000 0.560 106 G N -2.206 106.467 108.800 -0.211 0.000 2.550 106 G HA2 0.697 4.657 3.960 0.001 0.000 0.293 106 G HA3 0.697 4.657 3.960 0.001 0.000 0.293 106 G C 0.476 175.254 174.900 -0.202 0.000 1.402 106 G CA 0.310 45.359 45.100 -0.086 0.000 0.784 106 G HN 1.970 nan 8.290 nan 0.000 0.482 107 Y N -0.676 119.676 120.300 0.085 0.000 2.274 107 Y HA 0.102 4.653 4.550 0.001 0.000 0.290 107 Y C 2.162 178.139 175.900 0.127 0.000 1.145 107 Y CA 1.140 59.338 58.100 0.164 0.000 1.203 107 Y CB -0.504 38.092 38.460 0.227 0.000 0.984 107 Y HN 0.204 nan 8.280 nan 0.000 0.533 108 L N 0.528 121.672 121.223 -0.132 0.000 2.465 108 L HA -0.121 4.219 4.340 0.001 0.000 0.224 108 L C 1.559 178.421 176.870 -0.013 0.000 1.145 108 L CA 0.868 55.707 54.840 -0.002 0.000 0.834 108 L CB -0.540 41.457 42.059 -0.104 0.000 0.944 108 L HN 0.224 nan 8.230 nan 0.000 0.451 109 D N -0.543 119.774 120.400 -0.138 0.000 2.182 109 D HA -0.201 4.439 4.640 0.001 0.000 0.201 109 D C 2.042 178.299 176.300 -0.072 0.000 0.986 109 D CA 1.169 55.071 54.000 -0.164 0.000 0.847 109 D CB -0.144 40.456 40.800 -0.333 0.000 0.942 109 D HN 0.393 nan 8.370 nan 0.000 0.467 110 H N -0.152 118.985 119.070 0.112 0.000 2.387 110 H HA -0.066 4.491 4.556 0.001 0.000 0.299 110 H C 2.226 177.700 175.328 0.243 0.000 1.090 110 H CA 1.545 57.760 56.048 0.278 0.000 1.332 110 H CB -0.010 29.932 29.762 0.301 0.000 1.386 110 H HN 0.205 nan 8.280 nan 0.000 0.516 111 V N -1.738 118.333 119.914 0.262 0.000 3.431 111 V HA 0.085 4.205 4.120 0.001 0.000 0.253 111 V C 1.625 177.789 176.094 0.116 0.000 1.184 111 V CA 0.295 62.700 62.300 0.175 0.000 1.104 111 V CB 0.181 32.091 31.823 0.146 0.000 0.799 111 V HN 0.120 nan 8.190 nan 0.000 0.462 112 N N 1.389 120.146 118.700 0.096 0.000 2.236 112 N HA -0.031 4.710 4.740 0.001 0.000 0.195 112 N C 1.875 177.441 175.510 0.093 0.000 1.048 112 N CA 2.051 55.147 53.050 0.077 0.000 0.927 112 N CB -0.753 37.765 38.487 0.052 0.000 1.112 112 N HN 0.619 nan 8.380 nan 0.000 0.482 113 H N 0.425 119.488 119.070 -0.011 0.000 2.436 113 H HA 0.271 4.828 4.556 0.001 0.000 0.294 113 H C 1.615 176.932 175.328 -0.018 0.000 1.048 113 H CA 1.460 57.494 56.048 -0.024 0.000 1.353 113 H CB -0.192 29.537 29.762 -0.055 0.000 1.414 113 H HN 0.333 nan 8.280 nan 0.000 0.536 114 A N -0.516 122.261 122.820 -0.072 0.000 1.968 114 A HA 0.173 4.493 4.320 0.001 0.000 0.217 114 A C 2.075 179.669 177.584 0.016 0.000 1.169 114 A CA 1.196 53.161 52.037 -0.121 0.000 0.638 114 A CB -0.781 18.157 19.000 -0.103 0.000 0.812 114 A HN 0.753 nan 8.150 nan 0.000 0.446 115 G N -2.210 106.647 108.800 0.095 0.000 2.132 115 G HA2 0.148 4.108 3.960 0.001 0.000 0.234 115 G HA3 0.148 4.108 3.960 0.001 0.000 0.234 115 G C 0.377 175.374 174.900 0.162 0.000 0.989 115 G CA 0.363 45.519 45.100 0.094 0.000 0.676 115 G HN 1.531 nan 8.290 nan 0.000 0.522 116 A N -0.282 122.690 122.820 0.253 0.000 2.406 116 A HA 0.665 4.985 4.320 0.001 0.000 0.243 116 A C 1.554 179.182 177.584 0.073 0.000 1.082 116 A CA 0.821 52.936 52.037 0.129 0.000 0.786 116 A CB 0.458 19.473 19.000 0.025 0.000 1.029 116 A HN 0.144 nan 8.150 nan 0.000 0.495 117 K N 0.336 120.748 120.400 0.020 0.000 2.103 117 K HA 0.030 4.351 4.320 0.001 0.000 0.204 117 K C 0.193 176.803 176.600 0.016 0.000 1.052 117 K CA 1.473 57.769 56.287 0.015 0.000 0.945 117 K CB -0.199 32.298 32.500 -0.005 0.000 0.722 117 K HN 0.680 nan 8.250 nan 0.000 0.443 118 K N -0.523 119.874 120.400 -0.006 0.000 2.532 118 K HA 0.404 4.725 4.320 0.001 0.000 0.265 118 K C -1.660 174.926 176.600 -0.023 0.000 0.948 118 K CA -0.589 55.695 56.287 -0.005 0.000 0.842 118 K CB 3.277 35.760 32.500 -0.028 0.000 1.392 118 K HN -0.199 nan 8.250 nan 0.000 0.436 119 V N 3.881 123.802 119.914 0.010 0.000 2.709 119 V HA 0.561 4.682 4.120 0.001 0.000 0.308 119 V C -1.428 174.652 176.094 -0.023 0.000 1.062 119 V CA -0.707 61.588 62.300 -0.007 0.000 0.901 119 V CB 1.473 33.363 31.823 0.112 0.000 1.003 119 V HN 0.631 nan 8.190 nan 0.000 0.425 120 I N 6.913 127.449 120.570 -0.058 0.000 2.339 120 I HA 0.364 4.535 4.170 0.001 0.000 0.290 120 I C -0.608 175.488 176.117 -0.035 0.000 0.994 120 I CA -0.683 60.584 61.300 -0.056 0.000 1.191 120 I CB 1.680 39.639 38.000 -0.069 0.000 1.343 120 I HN 0.462 nan 8.210 nan 0.000 0.458 121 L N 7.191 128.377 121.223 -0.062 0.000 2.278 121 L HA 0.250 4.591 4.340 0.001 0.000 0.287 121 L C 1.180 178.074 176.870 0.039 0.000 1.072 121 L CA 0.246 55.061 54.840 -0.041 0.000 0.819 121 L CB 1.020 42.938 42.059 -0.235 0.000 1.176 121 L HN 0.708 nan 8.230 nan 0.000 0.435 122 T N 2.330 116.955 114.554 0.118 0.000 3.500 122 T HA 0.369 4.720 4.350 0.001 0.000 0.244 122 T C 0.061 174.883 174.700 0.204 0.000 0.962 122 T CA 0.036 62.289 62.100 0.254 0.000 0.932 122 T CB -0.696 68.350 68.868 0.296 0.000 1.096 122 T HN 0.411 nan 8.240 nan 0.000 0.617 123 V N 0.238 120.225 119.914 0.123 0.000 3.225 123 V HA 0.518 4.638 4.120 0.001 0.000 0.293 123 V C -2.821 173.297 176.094 0.041 0.000 1.405 123 V CA -2.303 60.029 62.300 0.053 0.000 1.038 123 V CB 2.659 34.507 31.823 0.040 0.000 1.123 123 V HN 0.106 nan 8.190 nan 0.000 0.447 124 P HA 0.262 nan 4.420 nan 0.000 0.268 124 P C -0.523 176.793 177.300 0.027 0.000 1.204 124 P CA 0.300 63.415 63.100 0.026 0.000 0.768 124 P CB 0.599 32.316 31.700 0.028 0.000 0.842 125 A N 2.977 125.805 122.820 0.013 0.000 2.445 125 A HA 0.393 4.713 4.320 0.001 0.000 0.242 125 A C 1.702 179.349 177.584 0.104 0.000 1.075 125 A CA 0.288 52.365 52.037 0.068 0.000 0.777 125 A CB -0.206 18.835 19.000 0.067 0.000 1.013 125 A HN 0.535 nan 8.150 nan 0.000 0.493 126 K N 1.160 121.646 120.400 0.143 0.000 2.288 126 K HA 0.012 4.332 4.320 0.001 0.000 0.201 126 K C 0.388 177.051 176.600 0.106 0.000 1.048 126 K CA 1.966 58.319 56.287 0.109 0.000 0.956 126 K CB -0.780 31.783 32.500 0.106 0.000 0.746 126 K HN 0.989 nan 8.250 nan 0.000 0.461 127 D N -1.405 119.082 120.400 0.145 0.000 2.589 127 D HA 0.220 4.860 4.640 0.001 0.000 0.268 127 D C -0.272 176.101 176.300 0.121 0.000 1.182 127 D CA -0.873 53.201 54.000 0.123 0.000 1.087 127 D CB 0.013 40.888 40.800 0.126 0.000 1.186 127 D HN 0.041 nan 8.370 nan 0.000 0.620 128 E N 0.068 120.333 120.200 0.109 0.000 2.313 128 E HA 0.436 4.786 4.350 0.001 0.000 0.276 128 E C -0.996 175.675 176.600 0.117 0.000 1.031 128 E CA -0.416 56.038 56.400 0.090 0.000 0.857 128 E CB 0.672 30.413 29.700 0.068 0.000 1.040 128 E HN 0.515 nan 8.360 nan 0.000 0.408 129 I N 2.976 123.592 120.570 0.077 0.000 2.827 129 I HA 0.181 4.351 4.170 0.001 0.000 0.298 129 I C -0.963 175.169 176.117 0.024 0.000 1.235 129 I CA -1.006 60.329 61.300 0.058 0.000 1.021 129 I CB 1.893 39.882 38.000 -0.018 0.000 1.259 129 I HN 0.336 nan 8.210 nan 0.000 0.427 130 K N 3.765 124.178 120.400 0.022 0.000 2.466 130 K HA 0.125 4.446 4.320 0.001 0.000 0.278 130 K C -1.011 175.584 176.600 -0.009 0.000 1.048 130 K CA 0.795 57.087 56.287 0.009 0.000 1.088 130 K CB 0.173 32.679 32.500 0.010 0.000 0.884 130 K HN 0.538 nan 8.250 nan 0.000 0.478 131 T N 6.017 120.568 114.554 -0.004 0.000 2.792 131 T HA 0.498 4.848 4.350 0.001 0.000 0.280 131 T C -0.581 174.114 174.700 -0.008 0.000 0.990 131 T CA -0.733 61.363 62.100 -0.007 0.000 0.960 131 T CB 0.585 69.455 68.868 0.003 0.000 0.939 131 T HN 0.310 nan 8.240 nan 0.000 0.439 132 I N 3.436 123.997 120.570 -0.015 0.000 2.465 132 I HA 0.444 4.614 4.170 0.001 0.000 0.291 132 I C -0.404 175.700 176.117 -0.022 0.000 1.014 132 I CA -1.009 60.278 61.300 -0.021 0.000 1.093 132 I CB 1.788 39.767 38.000 -0.035 0.000 1.267 132 I HN 0.316 nan 8.210 nan 0.000 0.431 133 V N 6.705 126.609 119.914 -0.017 0.000 2.350 133 V HA 0.356 4.477 4.120 0.001 0.000 0.285 133 V C 0.400 176.478 176.094 -0.028 0.000 1.014 133 V CA -0.687 61.601 62.300 -0.019 0.000 0.831 133 V CB 1.686 33.507 31.823 -0.004 0.000 1.000 133 V HN 0.467 nan 8.190 nan 0.000 0.433 134 L N 4.631 125.826 121.223 -0.046 0.000 2.490 134 L HA 0.373 4.713 4.340 0.001 0.000 0.274 134 L C 1.507 178.360 176.870 -0.028 0.000 1.201 134 L CA 1.301 56.114 54.840 -0.045 0.000 0.869 134 L CB 0.123 42.142 42.059 -0.067 0.000 1.123 134 L HN 0.963 nan 8.230 nan 0.000 0.484 135 G N 2.107 110.894 108.800 -0.021 0.000 2.213 135 G HA2 -0.236 3.724 3.960 0.001 0.000 0.236 135 G HA3 -0.236 3.724 3.960 0.001 0.000 0.236 135 G C 0.431 175.329 174.900 -0.005 0.000 0.991 135 G CA 0.250 45.344 45.100 -0.009 0.000 0.629 135 G HN 0.452 nan 8.290 nan 0.000 0.517 136 V N 0.720 120.629 119.914 -0.007 0.000 3.001 136 V HA 0.243 4.363 4.120 0.001 0.000 0.228 136 V C 1.264 177.356 176.094 -0.004 0.000 1.204 136 V CA 1.397 63.696 62.300 -0.002 0.000 1.247 136 V CB 0.271 32.094 31.823 -0.001 0.000 1.093 136 V HN 0.618 nan 8.190 nan 0.000 0.504 137 N N -0.444 118.251 118.700 -0.008 0.000 2.541 137 N HA 0.097 4.837 4.740 0.001 0.000 0.297 137 N C 0.058 175.560 175.510 -0.013 0.000 1.503 137 N CA 0.012 53.058 53.050 -0.008 0.000 0.919 137 N CB 0.429 38.913 38.487 -0.005 0.000 1.305 137 N HN 0.262 nan 8.380 nan 0.000 0.501 138 D N 0.347 120.737 120.400 -0.017 0.000 2.133 138 D HA -0.236 4.404 4.640 0.001 0.000 0.192 138 D C 2.134 178.423 176.300 -0.018 0.000 1.001 138 D CA 2.429 56.416 54.000 -0.022 0.000 0.844 138 D CB -0.525 40.262 40.800 -0.023 0.000 0.944 138 D HN 0.762 nan 8.370 nan 0.000 0.447 139 H N 0.336 119.398 119.070 -0.014 0.000 2.492 139 H HA -0.089 4.467 4.556 0.001 0.000 0.296 139 H C 1.509 176.832 175.328 -0.010 0.000 1.095 139 H CA 1.720 57.761 56.048 -0.011 0.000 1.281 139 H CB -0.733 29.024 29.762 -0.008 0.000 1.374 139 H HN 0.077 nan 8.280 nan 0.000 0.545 140 D N -0.444 119.950 120.400 -0.009 0.000 2.348 140 D HA 0.074 4.714 4.640 0.001 0.000 0.216 140 D C 0.436 176.730 176.300 -0.010 0.000 0.970 140 D CA 0.140 54.136 54.000 -0.007 0.000 0.889 140 D CB -0.185 40.611 40.800 -0.005 0.000 0.912 140 D HN 0.700 nan 8.370 nan 0.000 0.524 141 I N 1.885 122.446 120.570 -0.015 0.000 2.471 141 I HA 0.022 4.193 4.170 0.001 0.000 0.286 141 I C 0.345 176.453 176.117 -0.015 0.000 1.079 141 I CA -0.169 61.120 61.300 -0.018 0.000 1.398 141 I CB 0.347 38.332 38.000 -0.026 0.000 1.403 141 I HN -0.051 nan 8.210 nan 0.000 0.530 142 N N 2.093 120.786 118.700 -0.012 0.000 2.647 142 N HA 0.305 5.045 4.740 0.001 0.000 0.266 142 N C -0.152 175.352 175.510 -0.010 0.000 1.373 142 N CA -0.916 52.128 53.050 -0.010 0.000 0.807 142 N CB 1.226 39.710 38.487 -0.006 0.000 1.513 142 N HN 0.215 nan 8.380 nan 0.000 0.505 143 S N -0.927 114.768 115.700 -0.009 0.000 2.474 143 S HA -0.077 4.393 4.470 0.001 0.000 0.235 143 S C 0.287 174.885 174.600 -0.004 0.000 0.997 143 S CA 0.744 58.938 58.200 -0.009 0.000 0.949 143 S CB -0.408 62.787 63.200 -0.009 0.000 0.766 143 S HN 0.555 nan 8.310 nan 0.000 0.517 144 D N 0.956 121.356 120.400 -0.000 0.000 2.347 144 D HA 0.118 4.758 4.640 0.001 0.000 0.213 144 D C 0.309 176.615 176.300 0.010 0.000 0.985 144 D CA 0.115 54.118 54.000 0.006 0.000 0.879 144 D CB -0.071 40.733 40.800 0.007 0.000 0.919 144 D HN 0.344 nan 8.370 nan 0.000 0.526 145 L N 1.084 122.311 121.223 0.007 0.000 2.513 145 L HA 0.012 4.353 4.340 0.001 0.000 0.272 145 L C 1.594 178.475 176.870 0.017 0.000 1.187 145 L CA 0.380 55.227 54.840 0.011 0.000 0.895 145 L CB 0.854 42.914 42.059 0.002 0.000 1.147 145 L HN -0.242 nan 8.230 nan 0.000 0.483 146 K N 2.529 122.949 120.400 0.034 0.000 2.313 146 K HA 0.305 4.626 4.320 0.001 0.000 0.197 146 K C 0.141 176.779 176.600 0.063 0.000 1.061 146 K CA 0.271 56.586 56.287 0.047 0.000 0.980 146 K CB 0.691 33.227 32.500 0.061 0.000 0.888 146 K HN 0.665 nan 8.250 nan 0.000 0.502 147 A N 1.239 124.101 122.820 0.070 0.000 2.381 147 A HA 0.601 4.922 4.320 0.001 0.000 0.299 147 A C -1.117 176.477 177.584 0.017 0.000 1.049 147 A CA -0.598 51.487 52.037 0.079 0.000 0.715 147 A CB 1.424 20.544 19.000 0.198 0.000 1.222 147 A HN -0.078 nan 8.150 nan 0.000 0.428 148 V N 0.881 120.775 119.914 -0.034 0.000 2.925 148 V HA 0.750 4.870 4.120 0.001 0.000 0.311 148 V C 0.207 176.243 176.094 -0.098 0.000 1.104 148 V CA -0.657 61.610 62.300 -0.056 0.000 0.954 148 V CB 2.115 33.914 31.823 -0.040 0.000 1.022 148 V HN 0.976 nan 8.190 nan 0.000 0.427 149 S N 1.568 117.216 115.700 -0.088 0.000 2.475 149 S HA 0.368 4.838 4.470 0.001 0.000 0.298 149 S C 0.456 175.045 174.600 -0.019 0.000 1.119 149 S CA -0.474 57.687 58.200 -0.065 0.000 1.085 149 S CB 1.013 64.174 63.200 -0.064 0.000 1.028 149 S HN 0.792 nan 8.310 nan 0.000 0.489 150 N N 3.079 121.787 118.700 0.013 0.000 2.370 150 N HA 0.361 5.102 4.740 0.001 0.000 0.198 150 N C 0.625 176.220 175.510 0.141 0.000 1.156 150 N CA 0.805 53.855 53.050 0.000 0.000 0.839 150 N CB -0.342 38.048 38.487 -0.162 0.000 0.989 150 N HN 0.954 nan 8.380 nan 0.000 0.468 151 A N -0.814 122.087 122.820 0.136 0.000 5.953 151 A HA -0.198 4.123 4.320 0.001 0.000 0.267 151 A C 0.355 178.065 177.584 0.209 0.000 2.116 151 A CA 0.705 52.824 52.037 0.138 0.000 0.711 151 A CB -2.063 16.994 19.000 0.094 0.000 1.100 151 A HN 0.761 nan 8.150 nan 0.000 0.364 152 S N -1.488 114.284 115.700 0.121 0.000 2.718 152 S HA 0.519 4.989 4.470 0.001 0.000 0.300 152 S C 1.420 176.037 174.600 0.028 0.000 1.117 152 S CA 0.294 58.486 58.200 -0.014 0.000 1.002 152 S CB 0.990 64.181 63.200 -0.016 0.000 1.092 152 S HN 2.404 nan 8.310 nan 0.000 0.542 153 C N 0.034 119.257 119.300 -0.129 0.000 2.413 153 C HA -0.013 4.448 4.460 0.001 0.000 0.276 153 C C 2.490 177.492 174.990 0.020 0.000 1.248 153 C CA 1.290 60.375 59.018 0.111 0.000 1.742 153 C CB -2.293 25.570 27.740 0.205 0.000 2.017 153 C HN 0.900 nan 8.230 nan 0.000 0.481 154 T N 1.357 115.941 114.554 0.050 0.000 2.777 154 T HA -0.112 4.238 4.350 0.001 0.000 0.266 154 T C 1.877 176.484 174.700 -0.154 0.000 1.040 154 T CA 2.337 64.371 62.100 -0.109 0.000 1.141 154 T CB -0.645 68.297 68.868 0.123 0.000 0.868 154 T HN 0.710 nan 8.240 nan 0.000 0.444 155 T N 2.434 116.961 114.554 -0.045 0.000 2.788 155 T HA -0.070 4.280 4.350 0.001 0.000 0.268 155 T C 1.948 176.624 174.700 -0.040 0.000 1.044 155 T CA 0.774 62.857 62.100 -0.029 0.000 1.139 155 T CB -0.305 68.571 68.868 0.013 0.000 0.867 155 T HN 0.402 nan 8.240 nan 0.000 0.454 156 N N 0.401 119.093 118.700 -0.013 0.000 2.309 156 N HA -0.087 4.653 4.740 0.001 0.000 0.182 156 N C 2.110 177.568 175.510 -0.087 0.000 1.018 156 N CA 0.809 53.855 53.050 -0.005 0.000 0.876 156 N CB -0.261 38.284 38.487 0.096 0.000 0.972 156 N HN 0.390 nan 8.380 nan 0.000 0.434 157 C N 0.363 119.509 119.300 -0.258 0.000 2.500 157 C HA 0.072 4.532 4.460 0.001 0.000 0.279 157 C C 2.640 177.527 174.990 -0.170 0.000 1.288 157 C CA 0.128 58.954 59.018 -0.320 0.000 1.710 157 C CB -1.011 26.212 27.740 -0.862 0.000 2.052 157 C HN 0.339 nan 8.230 nan 0.000 0.488 158 L N 1.910 123.038 121.223 -0.159 0.000 2.095 158 L HA 0.234 4.574 4.340 0.001 0.000 0.204 158 L C 2.630 179.476 176.870 -0.040 0.000 1.080 158 L CA 2.407 57.197 54.840 -0.083 0.000 0.759 158 L CB -1.047 40.970 42.059 -0.070 0.000 0.914 158 L HN 0.339 nan 8.230 nan 0.000 0.439 159 A N 0.309 123.108 122.820 -0.036 0.000 1.883 159 A HA -0.108 4.213 4.320 0.001 0.000 0.217 159 A C 0.074 177.658 177.584 -0.000 0.000 1.186 159 A CA 2.030 54.059 52.037 -0.014 0.000 0.624 159 A CB -2.098 16.895 19.000 -0.011 0.000 0.822 159 A HN 0.440 nan 8.150 nan 0.000 0.444 160 P HA -0.128 nan 4.420 nan 0.000 0.217 160 P C 1.667 178.984 177.300 0.028 0.000 1.150 160 P CA 0.870 63.981 63.100 0.017 0.000 0.832 160 P CB -0.093 31.622 31.700 0.025 0.000 0.787 161 L N 0.085 121.323 121.223 0.025 0.000 1.994 161 L HA -0.110 4.230 4.340 0.001 0.000 0.208 161 L C 2.211 179.109 176.870 0.047 0.000 1.071 161 L CA 2.282 57.145 54.840 0.038 0.000 0.745 161 L CB -1.649 40.424 42.059 0.023 0.000 0.892 161 L HN -0.105 nan 8.230 nan 0.000 0.431 162 A N -0.641 122.199 122.820 0.034 0.000 1.972 162 A HA -0.242 4.078 4.320 0.001 0.000 0.219 162 A C 2.439 180.068 177.584 0.074 0.000 1.169 162 A CA 1.818 53.883 52.037 0.047 0.000 0.635 162 A CB -0.642 18.366 19.000 0.014 0.000 0.810 162 A HN 0.559 nan 8.150 nan 0.000 0.446 163 K N -0.146 120.287 120.400 0.054 0.000 2.009 163 K HA -0.131 4.190 4.320 0.001 0.000 0.210 163 K C 1.788 178.421 176.600 0.054 0.000 1.049 163 K CA 1.921 58.245 56.287 0.062 0.000 0.929 163 K CB -0.312 32.209 32.500 0.034 0.000 0.714 163 K HN 0.225 nan 8.250 nan 0.000 0.440 164 V N 1.699 121.631 119.914 0.030 0.000 2.307 164 V HA -0.235 3.885 4.120 0.001 0.000 0.245 164 V C 2.358 178.433 176.094 -0.032 0.000 1.045 164 V CA 1.586 63.879 62.300 -0.013 0.000 1.024 164 V CB -0.384 31.438 31.823 -0.001 0.000 0.651 164 V HN 0.312 nan 8.190 nan 0.000 0.449 165 L N -0.596 120.667 121.223 0.066 0.000 2.046 165 L HA -0.201 4.139 4.340 0.001 0.000 0.208 165 L C 2.618 179.574 176.870 0.144 0.000 1.077 165 L CA 1.909 56.847 54.840 0.163 0.000 0.747 165 L CB -0.758 41.441 42.059 0.232 0.000 0.896 165 L HN 0.424 nan 8.230 nan 0.000 0.432 166 H N 0.313 119.400 119.070 0.028 0.000 2.357 166 H HA -0.132 4.425 4.556 0.001 0.000 0.301 166 H C 2.134 177.443 175.328 -0.030 0.000 1.082 166 H CA 1.705 57.765 56.048 0.021 0.000 1.342 166 H CB 0.153 29.926 29.762 0.018 0.000 1.389 166 H HN 0.280 nan 8.280 nan 0.000 0.511 167 E N -0.590 119.532 120.200 -0.129 0.000 2.110 167 E HA -0.131 4.219 4.350 0.001 0.000 0.193 167 E C 2.201 178.633 176.600 -0.279 0.000 0.988 167 E CA 1.423 57.697 56.400 -0.209 0.000 0.804 167 E CB 0.069 29.694 29.700 -0.124 0.000 0.745 167 E HN 0.394 nan 8.360 nan 0.000 0.458 168 S N -0.411 115.050 115.700 -0.399 0.000 2.388 168 S HA 0.017 4.488 4.470 0.001 0.000 0.223 168 S C 1.219 175.427 174.600 -0.652 0.000 1.034 168 S CA 0.734 58.517 58.200 -0.695 0.000 0.963 168 S CB 0.108 62.549 63.200 -1.265 0.000 0.827 168 S HN 0.181 nan 8.310 nan 0.000 0.481 169 F N 0.469 120.396 119.950 -0.039 0.000 2.778 169 F HA 0.453 4.980 4.527 0.000 0.000 0.314 169 F C 1.175 176.964 175.800 -0.018 0.000 1.073 169 F CA -0.004 57.986 58.000 -0.018 0.000 1.218 169 F CB -0.258 38.748 39.000 0.010 0.000 1.037 169 F HN 0.212 nan 8.300 nan 0.000 0.594 170 G N 2.093 110.947 108.800 0.090 0.000 2.999 170 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 170 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 170 G C -0.886 174.192 174.900 0.296 0.000 1.057 170 G CA -0.863 44.304 45.100 0.111 0.000 0.784 170 G HN 0.173 nan 8.290 nan 0.000 0.575 171 I N 1.963 122.820 120.570 0.478 0.000 2.354 171 I HA 0.296 4.466 4.170 0.001 0.000 0.292 171 I C 1.299 177.510 176.117 0.156 0.000 0.989 171 I CA -0.597 60.848 61.300 0.242 0.000 1.188 171 I CB 1.783 39.869 38.000 0.143 0.000 1.342 171 I HN 0.874 nan 8.210 nan 0.000 0.457 172 E N 4.542 124.812 120.200 0.117 0.000 2.024 172 E HA 0.055 4.405 4.350 0.001 0.000 0.190 172 E C 0.029 176.662 176.600 0.055 0.000 0.974 172 E CA 0.982 57.432 56.400 0.083 0.000 0.810 172 E CB 0.539 30.286 29.700 0.079 0.000 0.775 172 E HN 0.584 nan 8.360 nan 0.000 0.453 173 Q N -1.749 118.089 119.800 0.063 0.000 2.534 173 Q HA 0.583 4.923 4.340 0.001 0.000 0.290 173 Q C -1.217 174.820 176.000 0.062 0.000 0.991 173 Q CA -0.714 55.118 55.803 0.049 0.000 0.783 173 Q CB 2.481 31.249 28.738 0.051 0.000 1.470 173 Q HN 0.229 nan 8.270 nan 0.000 0.406 174 G N 0.608 109.435 108.800 0.045 0.000 2.718 174 G HA2 0.703 4.663 3.960 0.001 0.000 0.295 174 G HA3 0.703 4.663 3.960 0.001 0.000 0.295 174 G C -1.806 173.113 174.900 0.031 0.000 1.421 174 G CA -0.417 44.708 45.100 0.041 0.000 0.902 174 G HN 0.331 nan 8.290 nan 0.000 0.501 175 L N 0.609 121.850 121.223 0.029 0.000 2.388 175 L HA 0.809 5.149 4.340 0.001 0.000 0.264 175 L C -0.324 176.547 176.870 0.003 0.000 0.998 175 L CA -1.067 53.786 54.840 0.022 0.000 0.817 175 L CB 2.513 44.594 42.059 0.038 0.000 1.338 175 L HN 0.808 nan 8.230 nan 0.000 0.414 176 M N 0.157 119.759 119.600 0.002 0.000 2.575 176 M HA 0.747 5.228 4.480 0.001 0.000 0.284 176 M C -1.037 175.264 176.300 0.002 0.000 1.253 176 M CA -0.319 54.978 55.300 -0.006 0.000 0.861 176 M CB 2.097 34.693 32.600 -0.008 0.000 1.733 176 M HN 0.210 nan 8.290 nan 0.000 0.462 177 T N 0.506 115.059 114.554 -0.001 0.000 2.876 177 T HA 0.676 5.026 4.350 0.001 0.000 0.289 177 T C -1.112 173.605 174.700 0.028 0.000 1.014 177 T CA -0.615 61.492 62.100 0.011 0.000 0.986 177 T CB 1.774 70.643 68.868 0.001 0.000 1.021 177 T HN 0.847 nan 8.240 nan 0.000 0.458 178 T N 2.192 116.787 114.554 0.068 0.000 2.771 178 T HA 0.521 4.872 4.350 0.001 0.000 0.281 178 T C -0.533 174.230 174.700 0.105 0.000 0.982 178 T CA -0.516 61.659 62.100 0.126 0.000 0.978 178 T CB 0.275 69.300 68.868 0.262 0.000 0.930 178 T HN 0.324 nan 8.240 nan 0.000 0.447 179 V N 7.600 127.546 119.914 0.053 0.000 2.348 179 V HA 0.387 4.507 4.120 0.001 0.000 0.270 179 V C 0.041 176.160 176.094 0.042 0.000 1.037 179 V CA -0.654 61.668 62.300 0.037 0.000 0.872 179 V CB 0.475 32.289 31.823 -0.016 0.000 1.002 179 V HN 0.830 nan 8.190 nan 0.000 0.464 180 H N 3.805 122.852 119.070 -0.038 0.000 2.679 180 H HA 0.659 5.216 4.556 0.001 0.000 0.360 180 H C 0.002 175.284 175.328 -0.076 0.000 1.105 180 H CA -0.273 55.734 56.048 -0.068 0.000 1.196 180 H CB 2.119 31.873 29.762 -0.014 0.000 1.636 180 H HN 0.721 nan 8.280 nan 0.000 0.531 181 A N 4.001 126.786 122.820 -0.059 0.000 2.547 181 A HA 0.130 4.450 4.320 0.001 0.000 0.233 181 A C -0.368 177.297 177.584 0.135 0.000 1.067 181 A CA 0.014 51.996 52.037 -0.092 0.000 0.763 181 A CB -0.511 18.336 19.000 -0.255 0.000 1.007 181 A HN 0.613 nan 8.150 nan 0.000 0.506 182 Y N 0.518 120.872 120.300 0.091 0.000 2.357 182 Y HA 0.528 5.078 4.550 0.001 0.000 0.340 182 Y C 0.736 176.677 175.900 0.068 0.000 1.260 182 Y CA -0.463 57.675 58.100 0.063 0.000 1.425 182 Y CB -0.193 38.279 38.460 0.021 0.000 1.326 182 Y HN 0.797 nan 8.280 nan 0.000 0.580 183 T N -1.999 112.737 114.554 0.303 0.000 2.858 183 T HA 0.321 4.671 4.350 0.001 0.000 0.285 183 T C 0.311 175.109 174.700 0.163 0.000 1.052 183 T CA -1.033 61.193 62.100 0.210 0.000 1.009 183 T CB 1.211 70.159 68.868 0.134 0.000 1.241 183 T HN 0.589 nan 8.240 nan 0.000 0.542 184 N N 0.355 119.126 118.700 0.118 0.000 2.573 184 N HA -0.043 4.697 4.740 0.001 0.000 0.187 184 N C 0.968 176.521 175.510 0.072 0.000 1.107 184 N CA 0.604 53.701 53.050 0.079 0.000 0.918 184 N CB -0.391 38.135 38.487 0.065 0.000 0.966 184 N HN 0.725 nan 8.380 nan 0.000 0.448 185 D N 0.032 120.484 120.400 0.087 0.000 2.348 185 D HA -0.008 4.633 4.640 0.001 0.000 0.216 185 D C 0.464 176.873 176.300 0.182 0.000 0.970 185 D CA 0.609 54.682 54.000 0.123 0.000 0.889 185 D CB 0.424 41.298 40.800 0.123 0.000 0.912 185 D HN 0.301 nan 8.370 nan 0.000 0.524 186 Q N -0.451 119.406 119.800 0.095 0.000 2.199 186 Q HA 0.458 4.799 4.340 0.001 0.000 0.205 186 Q C -0.204 175.816 176.000 0.034 0.000 1.001 186 Q CA -0.823 55.007 55.803 0.043 0.000 1.019 186 Q CB 1.116 29.851 28.738 -0.005 0.000 1.132 186 Q HN -0.076 nan 8.270 nan 0.000 0.530 187 R N 0.672 121.166 120.500 -0.010 0.000 2.637 187 R HA 0.257 4.597 4.340 0.001 0.000 0.291 187 R C 0.684 176.936 176.300 -0.080 0.000 0.963 187 R CA -0.459 55.631 56.100 -0.017 0.000 0.901 187 R CB 1.142 31.450 30.300 0.014 0.000 1.160 187 R HN 0.647 nan 8.270 nan 0.000 0.457 188 I N 1.446 121.967 120.570 -0.082 0.000 2.286 188 I HA -0.034 4.136 4.170 0.001 0.000 0.245 188 I C 0.188 176.254 176.117 -0.084 0.000 1.104 188 I CA 1.621 62.853 61.300 -0.112 0.000 1.397 188 I CB 0.318 38.262 38.000 -0.094 0.000 1.072 188 I HN 0.400 nan 8.210 nan 0.000 0.417 189 L N -0.251 120.941 121.223 -0.053 0.000 2.309 189 L HA 0.364 4.704 4.340 0.001 0.000 0.261 189 L C -0.769 176.085 176.870 -0.026 0.000 1.021 189 L CA -1.352 53.465 54.840 -0.039 0.000 0.823 189 L CB 1.117 43.158 42.059 -0.030 0.000 1.366 189 L HN -0.189 nan 8.230 nan 0.000 0.423 190 D N 2.171 122.559 120.400 -0.021 0.000 2.586 190 D HA 0.322 4.962 4.640 0.001 0.000 0.234 190 D C -0.639 175.660 176.300 -0.003 0.000 1.132 190 D CA 0.724 54.717 54.000 -0.012 0.000 0.860 190 D CB 0.617 41.410 40.800 -0.011 0.000 1.159 190 D HN 0.093 nan 8.370 nan 0.000 0.490 191 L N 3.849 125.078 121.223 0.010 0.000 2.653 191 L HA 0.378 4.718 4.340 0.001 0.000 0.257 191 L C -2.633 174.261 176.870 0.041 0.000 0.969 191 L CA -1.786 53.065 54.840 0.018 0.000 0.869 191 L CB 2.210 44.278 42.059 0.015 0.000 1.439 191 L HN 0.107 nan 8.230 nan 0.000 0.414 192 P HA 0.220 nan 4.420 nan 0.000 0.265 192 P C -1.491 175.861 177.300 0.086 0.000 1.187 192 P CA 0.428 63.556 63.100 0.046 0.000 0.766 192 P CB 0.229 31.939 31.700 0.016 0.000 0.820 193 H N 0.445 119.508 119.070 -0.012 0.000 3.094 193 H HA 0.119 4.676 4.556 0.001 0.000 0.346 193 H C 0.698 176.020 175.328 -0.010 0.000 1.238 193 H CA -0.149 55.891 56.048 -0.012 0.000 1.209 193 H CB 1.643 31.396 29.762 -0.014 0.000 1.911 193 H HN 0.342 nan 8.280 nan 0.000 0.540 194 S N 1.527 117.308 115.700 0.135 0.000 2.447 194 S HA -0.102 4.368 4.470 0.001 0.000 0.233 194 S C 0.597 175.311 174.600 0.190 0.000 1.006 194 S CA 0.799 59.075 58.200 0.126 0.000 0.957 194 S CB 0.120 63.347 63.200 0.044 0.000 0.773 194 S HN 0.515 nan 8.310 nan 0.000 0.507 195 D N 0.984 121.608 120.400 0.374 0.000 2.359 195 D HA 0.279 4.920 4.640 0.001 0.000 0.230 195 D C 0.861 177.148 176.300 -0.023 0.000 1.118 195 D CA -0.431 53.621 54.000 0.087 0.000 0.844 195 D CB 0.839 41.619 40.800 -0.033 0.000 1.059 195 D HN 0.186 nan 8.370 nan 0.000 0.493 196 L N 3.597 124.816 121.223 -0.006 0.000 2.362 196 L HA -0.073 4.268 4.340 0.001 0.000 0.219 196 L C 2.370 179.209 176.870 -0.052 0.000 1.134 196 L CA 0.612 55.444 54.840 -0.014 0.000 0.807 196 L CB -0.051 42.008 42.059 -0.001 0.000 0.927 196 L HN 0.300 nan 8.230 nan 0.000 0.447 197 R N -0.113 120.338 120.500 -0.081 0.000 2.100 197 R HA 0.003 4.343 4.340 0.001 0.000 0.220 197 R C 2.108 178.320 176.300 -0.148 0.000 1.091 197 R CA 0.512 56.558 56.100 -0.090 0.000 0.986 197 R CB -0.216 30.041 30.300 -0.071 0.000 0.888 197 R HN 0.327 nan 8.270 nan 0.000 0.444 198 R N 0.870 121.201 120.500 -0.280 0.000 2.285 198 R HA 0.055 4.395 4.340 0.001 0.000 0.213 198 R C 1.922 177.997 176.300 -0.375 0.000 1.068 198 R CA 0.718 56.550 56.100 -0.445 0.000 1.004 198 R CB -0.103 29.683 30.300 -0.857 0.000 0.873 198 R HN 0.161 nan 8.270 nan 0.000 0.467 199 A N 1.164 123.858 122.820 -0.210 0.000 2.172 199 A HA -0.050 4.270 4.320 0.001 0.000 0.216 199 A C 0.599 178.164 177.584 -0.032 0.000 1.154 199 A CA 0.721 52.741 52.037 -0.028 0.000 0.701 199 A CB 0.031 19.042 19.000 0.019 0.000 0.789 199 A HN 0.016 nan 8.150 nan 0.000 0.465 200 R N -0.236 120.227 120.500 -0.060 0.000 2.428 200 R HA 0.517 4.858 4.340 0.001 0.000 0.294 200 R C 0.129 176.399 176.300 -0.051 0.000 1.000 200 R CA -0.029 56.044 56.100 -0.044 0.000 0.960 200 R CB 0.328 30.604 30.300 -0.040 0.000 1.076 200 R HN 0.207 nan 8.270 nan 0.000 0.475 201 A N 2.173 124.966 122.820 -0.046 0.000 2.573 201 A HA 0.027 4.347 4.320 0.001 0.000 0.266 201 A C 1.420 178.958 177.584 -0.077 0.000 1.007 201 A CA 0.935 52.935 52.037 -0.062 0.000 0.878 201 A CB -0.252 18.719 19.000 -0.049 0.000 0.886 201 A HN 0.874 nan 8.150 nan 0.000 0.507 202 A N 3.075 125.817 122.820 -0.130 0.000 2.015 202 A HA 0.227 4.547 4.320 0.001 0.000 0.219 202 A C 2.040 179.560 177.584 -0.107 0.000 1.163 202 A CA 1.732 53.682 52.037 -0.146 0.000 0.646 202 A CB -0.271 18.561 19.000 -0.280 0.000 0.806 202 A HN 1.836 nan 8.150 nan 0.000 0.448 203 A N -1.160 121.568 122.820 -0.154 0.000 2.307 203 A HA 0.519 4.840 4.320 0.001 0.000 0.218 203 A C 1.438 179.031 177.584 0.016 0.000 1.228 203 A CA 0.145 52.165 52.037 -0.028 0.000 0.857 203 A CB -0.239 18.720 19.000 -0.068 0.000 0.897 203 A HN 0.414 nan 8.150 nan 0.000 0.495 204 L N -1.464 119.757 121.223 -0.003 0.000 2.701 204 L HA 0.258 4.598 4.340 0.001 0.000 0.238 204 L C 0.124 176.999 176.870 0.009 0.000 1.106 204 L CA 0.191 55.032 54.840 0.001 0.000 0.898 204 L CB 0.495 42.546 42.059 -0.014 0.000 1.188 204 L HN 0.187 nan 8.230 nan 0.000 0.508 205 S N -0.475 115.234 115.700 0.016 0.000 2.618 205 S HA 0.558 5.029 4.470 0.001 0.000 0.277 205 S C -0.429 174.187 174.600 0.028 0.000 1.138 205 S CA -0.535 57.674 58.200 0.015 0.000 0.844 205 S CB 2.653 65.853 63.200 0.001 0.000 1.127 205 S HN -0.046 nan 8.310 nan 0.000 0.474 206 I N 2.020 122.603 120.570 0.021 0.000 2.416 206 I HA 0.308 4.478 4.170 0.001 0.000 0.288 206 I C -0.732 175.391 176.117 0.010 0.000 1.051 206 I CA 0.243 61.556 61.300 0.021 0.000 1.375 206 I CB 0.225 38.234 38.000 0.016 0.000 1.407 206 I HN 0.388 nan 8.210 nan 0.000 0.516 207 I N 8.709 129.284 120.570 0.009 0.000 2.466 207 I HA 0.305 4.475 4.170 0.001 0.000 0.279 207 I C -2.408 173.699 176.117 -0.016 0.000 1.033 207 I CA -2.002 59.292 61.300 -0.010 0.000 1.123 207 I CB 1.445 39.434 38.000 -0.020 0.000 1.237 207 I HN 0.239 nan 8.210 nan 0.000 0.460 208 P HA 0.109 nan 4.420 nan 0.000 0.268 208 P C -0.361 176.920 177.300 -0.032 0.000 1.205 208 P CA 0.180 63.270 63.100 -0.017 0.000 0.771 208 P CB 0.864 32.556 31.700 -0.012 0.000 0.858 209 T N 0.743 115.277 114.554 -0.033 0.000 2.932 209 T HA 0.460 4.810 4.350 0.001 0.000 0.318 209 T C -0.575 174.106 174.700 -0.031 0.000 1.265 209 T CA -0.568 61.505 62.100 -0.044 0.000 1.036 209 T CB 0.554 69.379 68.868 -0.073 0.000 1.209 209 T HN 0.327 nan 8.240 nan 0.000 0.484 210 S N 2.188 117.873 115.700 -0.024 0.000 2.593 210 S HA 0.632 5.103 4.470 0.001 0.000 0.269 210 S C 0.070 174.661 174.600 -0.015 0.000 1.334 210 S CA -0.374 57.818 58.200 -0.012 0.000 1.015 210 S CB 1.271 64.468 63.200 -0.004 0.000 0.912 210 S HN 0.899 nan 8.310 nan 0.000 0.541 211 T N 0.001 114.552 114.554 -0.005 0.000 2.993 211 T HA 0.580 4.931 4.350 0.001 0.000 0.312 211 T C 0.653 175.356 174.700 0.006 0.000 1.115 211 T CA -0.154 61.945 62.100 -0.002 0.000 1.027 211 T CB 1.068 69.937 68.868 0.003 0.000 1.116 211 T HN 0.906 nan 8.240 nan 0.000 0.464 212 G N 1.562 110.367 108.800 0.008 0.000 3.141 212 G HA2 0.400 4.361 3.960 0.001 0.000 0.218 212 G HA3 0.400 4.361 3.960 0.001 0.000 0.218 212 G C 1.424 176.330 174.900 0.011 0.000 1.170 212 G CA 0.552 45.659 45.100 0.011 0.000 0.769 212 G HN 0.945 nan 8.290 nan 0.000 0.546 213 A N 1.004 123.831 122.820 0.012 0.000 1.933 213 A HA 0.279 4.599 4.320 0.001 0.000 0.218 213 A C 2.690 180.276 177.584 0.003 0.000 1.175 213 A CA 2.034 54.078 52.037 0.011 0.000 0.628 213 A CB -0.429 18.582 19.000 0.019 0.000 0.814 213 A HN 0.586 nan 8.150 nan 0.000 0.444 214 A N -0.206 122.616 122.820 0.003 0.000 1.872 214 A HA -0.070 4.250 4.320 0.001 0.000 0.214 214 A C 2.091 179.673 177.584 -0.003 0.000 1.187 214 A CA 1.535 53.571 52.037 -0.002 0.000 0.614 214 A CB -0.379 18.621 19.000 0.001 0.000 0.826 214 A HN 0.488 nan 8.150 nan 0.000 0.442 215 K N -0.107 120.294 120.400 0.001 0.000 2.103 215 K HA -0.085 4.236 4.320 0.001 0.000 0.207 215 K C 2.117 178.718 176.600 0.000 0.000 1.048 215 K CA 1.077 57.364 56.287 0.000 0.000 0.930 215 K CB -0.319 32.184 32.500 0.005 0.000 0.716 215 K HN 0.435 nan 8.250 nan 0.000 0.444 216 A N 1.121 123.943 122.820 0.004 0.000 2.125 216 A HA -0.093 4.228 4.320 0.001 0.000 0.219 216 A C 2.229 179.814 177.584 0.000 0.000 1.156 216 A CA 1.009 53.050 52.037 0.006 0.000 0.671 216 A CB -0.514 18.493 19.000 0.012 0.000 0.794 216 A HN 0.066 nan 8.150 nan 0.000 0.459 217 V N -0.066 119.844 119.914 -0.006 0.000 2.392 217 V HA -0.245 3.876 4.120 0.001 0.000 0.249 217 V C 2.733 178.818 176.094 -0.016 0.000 1.059 217 V CA 1.929 64.221 62.300 -0.013 0.000 1.051 217 V CB -1.327 30.484 31.823 -0.020 0.000 0.658 217 V HN 0.625 nan 8.190 nan 0.000 0.455 218 G N -0.531 108.258 108.800 -0.017 0.000 2.470 218 G HA2 -0.174 3.786 3.960 0.001 0.000 0.220 218 G HA3 -0.174 3.786 3.960 0.001 0.000 0.220 218 G C 1.507 176.402 174.900 -0.009 0.000 1.121 218 G CA 0.583 45.671 45.100 -0.019 0.000 0.766 218 G HN 0.491 nan 8.290 nan 0.000 0.553 219 L N 0.440 121.662 121.223 -0.002 0.000 2.093 219 L HA -0.037 4.303 4.340 0.001 0.000 0.208 219 L C 2.817 179.688 176.870 0.001 0.000 1.085 219 L CA 1.166 56.008 54.840 0.003 0.000 0.755 219 L CB -0.246 41.817 42.059 0.007 0.000 0.904 219 L HN 0.302 nan 8.230 nan 0.000 0.435 220 V N -4.232 115.682 119.914 -0.001 0.000 3.565 220 V HA 0.188 4.309 4.120 0.001 0.000 0.260 220 V C 0.831 176.924 176.094 -0.001 0.000 1.231 220 V CA 0.030 62.330 62.300 -0.001 0.000 1.100 220 V CB 0.279 32.101 31.823 -0.001 0.000 0.807 220 V HN 0.171 nan 8.190 nan 0.000 0.454 221 L N 1.233 122.451 121.223 -0.007 0.000 2.462 221 L HA 0.463 4.804 4.340 0.001 0.000 0.255 221 L C -1.992 174.865 176.870 -0.022 0.000 1.076 221 L CA -1.351 53.483 54.840 -0.010 0.000 0.920 221 L CB 2.115 44.163 42.059 -0.019 0.000 1.214 221 L HN 0.009 nan 8.230 nan 0.000 0.472 222 P HA -0.161 nan 4.420 nan 0.000 0.218 222 P C 1.041 178.329 177.300 -0.020 0.000 1.148 222 P CA 1.177 64.272 63.100 -0.009 0.000 0.822 222 P CB 0.359 32.061 31.700 0.004 0.000 0.784 223 E N -0.801 119.387 120.200 -0.020 0.000 2.265 223 E HA -0.097 4.254 4.350 0.001 0.000 0.196 223 E C 1.359 177.869 176.600 -0.150 0.000 0.996 223 E CA 0.683 57.060 56.400 -0.039 0.000 0.832 223 E CB -0.369 29.365 29.700 0.057 0.000 0.756 223 E HN 0.323 nan 8.360 nan 0.000 0.491 224 L N 0.583 121.705 121.223 -0.168 0.000 2.607 224 L HA 0.116 4.457 4.340 0.001 0.000 0.228 224 L C 0.852 177.672 176.870 -0.084 0.000 1.123 224 L CA -0.207 54.528 54.840 -0.175 0.000 0.890 224 L CB 0.016 41.963 42.059 -0.187 0.000 1.103 224 L HN -0.080 nan 8.230 nan 0.000 0.468 225 K N 1.058 121.425 120.400 -0.055 0.000 2.511 225 K HA 0.091 4.412 4.320 0.001 0.000 0.280 225 K C 1.242 177.829 176.600 -0.023 0.000 1.008 225 K CA 1.005 57.275 56.287 -0.029 0.000 1.050 225 K CB 0.311 32.801 32.500 -0.016 0.000 0.889 225 K HN 0.233 nan 8.250 nan 0.000 0.484 226 G N 3.492 112.283 108.800 -0.015 0.000 2.189 226 G HA2 -0.321 3.640 3.960 0.001 0.000 0.267 226 G HA3 -0.321 3.640 3.960 0.001 0.000 0.267 226 G C 0.631 175.526 174.900 -0.009 0.000 0.975 226 G CA 0.836 45.931 45.100 -0.008 0.000 0.644 226 G HN 0.742 nan 8.290 nan 0.000 0.537 227 K N -0.904 119.484 120.400 -0.019 0.000 2.354 227 K HA 0.436 4.756 4.320 0.001 0.000 0.194 227 K C 0.729 177.324 176.600 -0.008 0.000 1.045 227 K CA 0.254 56.531 56.287 -0.017 0.000 1.026 227 K CB 0.411 32.886 32.500 -0.042 0.000 0.866 227 K HN 0.395 nan 8.250 nan 0.000 0.530 228 L N 0.646 121.863 121.223 -0.010 0.000 2.370 228 L HA 0.426 4.767 4.340 0.001 0.000 0.266 228 L C -0.543 176.328 176.870 0.002 0.000 1.002 228 L CA -1.026 53.812 54.840 -0.003 0.000 0.818 228 L CB 1.685 43.737 42.059 -0.010 0.000 1.325 228 L HN -0.065 nan 8.230 nan 0.000 0.418 229 N N 0.055 118.759 118.700 0.007 0.000 2.853 229 N HA 0.845 5.585 4.740 0.001 0.000 0.258 229 N C -1.154 174.362 175.510 0.010 0.000 1.444 229 N CA -0.047 53.008 53.050 0.008 0.000 0.837 229 N CB 2.840 41.333 38.487 0.010 0.000 1.489 229 N HN 0.791 nan 8.380 nan 0.000 0.529 230 G N -1.121 107.685 108.800 0.010 0.000 2.441 230 G HA2 0.464 4.425 3.960 0.001 0.000 0.294 230 G HA3 0.464 4.425 3.960 0.001 0.000 0.294 230 G C -1.742 173.165 174.900 0.012 0.000 1.393 230 G CA -0.193 44.914 45.100 0.011 0.000 0.796 230 G HN 0.542 nan 8.290 nan 0.000 0.494 231 T N -1.375 113.187 114.554 0.013 0.000 2.865 231 T HA 0.757 5.108 4.350 0.001 0.000 0.294 231 T C -0.887 173.823 174.700 0.017 0.000 1.119 231 T CA 0.029 62.135 62.100 0.010 0.000 1.007 231 T CB 1.746 70.618 68.868 0.007 0.000 1.225 231 T HN 1.206 nan 8.240 nan 0.000 0.515 232 S N 1.613 117.318 115.700 0.009 0.000 2.536 232 S HA 0.770 5.241 4.470 0.001 0.000 0.298 232 S C -1.242 173.363 174.600 0.008 0.000 1.083 232 S CA -0.785 57.425 58.200 0.016 0.000 0.995 232 S CB 0.913 64.101 63.200 -0.021 0.000 1.058 232 S HN 0.605 nan 8.310 nan 0.000 0.488 233 M N 4.785 124.403 119.600 0.030 0.000 2.093 233 M HA 0.431 4.911 4.480 0.001 0.000 0.297 233 M C -0.754 175.574 176.300 0.047 0.000 0.938 233 M CA -0.514 54.801 55.300 0.025 0.000 0.920 233 M CB 1.446 34.061 32.600 0.024 0.000 1.517 233 M HN 0.524 nan 8.290 nan 0.000 0.427 234 R N 2.442 122.960 120.500 0.030 0.000 2.298 234 R HA 0.598 4.939 4.340 0.001 0.000 0.310 234 R C -0.156 176.192 176.300 0.081 0.000 1.068 234 R CA -0.235 55.903 56.100 0.064 0.000 0.957 234 R CB 0.710 31.031 30.300 0.035 0.000 1.003 234 R HN 0.626 nan 8.270 nan 0.000 0.454 235 V N 0.585 120.557 119.914 0.097 0.000 3.074 235 V HA 0.598 4.719 4.120 0.001 0.000 0.314 235 V C -2.446 173.724 176.094 0.126 0.000 1.117 235 V CA -2.742 59.611 62.300 0.087 0.000 1.014 235 V CB 2.447 34.299 31.823 0.048 0.000 1.057 235 V HN 0.436 nan 8.190 nan 0.000 0.438 236 P HA 0.262 nan 4.420 nan 0.000 0.231 236 P C -0.446 176.884 177.300 0.049 0.000 1.756 236 P CA 0.259 63.504 63.100 0.242 0.000 0.990 236 P CB -0.277 31.529 31.700 0.178 0.000 1.973 237 V N -1.932 117.848 119.914 -0.222 0.000 2.735 237 V HA 0.589 4.709 4.120 0.001 0.000 0.310 237 V C -2.035 173.555 176.094 -0.840 0.000 1.061 237 V CA -2.532 59.553 62.300 -0.358 0.000 0.913 237 V CB 2.507 34.208 31.823 -0.204 0.000 1.005 237 V HN -0.098 nan 8.190 nan 0.000 0.428 238 P HA 0.117 nan 4.420 nan 0.000 0.224 238 P C 0.578 177.617 177.300 -0.434 0.000 1.157 238 P CA 0.953 63.627 63.100 -0.711 0.000 0.799 238 P CB 0.539 32.063 31.700 -0.293 0.000 0.809 239 T N -1.921 112.427 114.554 -0.343 0.000 2.853 239 T HA 0.568 4.918 4.350 0.001 0.000 0.311 239 T C -1.431 173.140 174.700 -0.215 0.000 1.307 239 T CA 0.209 62.166 62.100 -0.240 0.000 1.019 239 T CB 1.231 69.995 68.868 -0.174 0.000 1.264 239 T HN 0.228 nan 8.240 nan 0.000 0.497 240 G N 1.944 110.621 108.800 -0.205 0.000 3.367 240 G HA2 0.287 4.247 3.960 0.001 0.000 0.686 240 G HA3 0.287 4.247 3.960 0.001 0.000 0.686 240 G C -0.694 174.052 174.900 -0.256 0.000 1.146 240 G CA -0.164 44.829 45.100 -0.178 0.000 0.913 240 G HN 0.897 nan 8.290 nan 0.000 0.554 241 S N 0.443 115.907 115.700 -0.395 0.000 2.651 241 S HA 0.871 5.341 4.470 0.001 0.000 0.279 241 S C -0.540 173.863 174.600 -0.328 0.000 1.148 241 S CA -0.624 57.235 58.200 -0.569 0.000 0.837 241 S CB 2.352 64.777 63.200 -1.293 0.000 1.138 241 S HN 1.424 nan 8.310 nan 0.000 0.478 242 I N 1.334 121.790 120.570 -0.190 0.000 2.610 242 I HA 0.490 4.661 4.170 0.001 0.000 0.289 242 I C -1.575 174.548 176.117 0.011 0.000 1.163 242 I CA -0.655 60.543 61.300 -0.170 0.000 1.044 242 I CB 1.394 38.968 38.000 -0.709 0.000 1.251 242 I HN 0.403 nan 8.210 nan 0.000 0.424 243 V N 6.105 126.072 119.914 0.088 0.000 2.465 243 V HA 0.306 4.427 4.120 0.001 0.000 0.279 243 V C -0.509 175.537 176.094 -0.079 0.000 1.045 243 V CA -0.095 62.227 62.300 0.036 0.000 0.938 243 V CB 1.527 33.356 31.823 0.009 0.000 0.986 243 V HN 0.632 nan 8.190 nan 0.000 0.467 244 D N 4.764 125.124 120.400 -0.066 0.000 2.464 244 D HA 0.316 4.957 4.640 0.001 0.000 0.243 244 D C -0.971 175.288 176.300 -0.067 0.000 1.104 244 D CA -0.411 53.535 54.000 -0.090 0.000 0.883 244 D CB 1.340 42.087 40.800 -0.088 0.000 1.050 244 D HN 0.312 nan 8.370 nan 0.000 0.524 245 L N 3.604 124.784 121.223 -0.072 0.000 2.265 245 L HA 0.525 4.866 4.340 0.001 0.000 0.289 245 L C -0.642 176.172 176.870 -0.093 0.000 1.033 245 L CA -0.069 54.734 54.840 -0.061 0.000 0.814 245 L CB 1.513 43.547 42.059 -0.042 0.000 1.203 245 L HN 0.221 nan 8.230 nan 0.000 0.423 246 T N 4.924 119.419 114.554 -0.098 0.000 2.756 246 T HA 0.565 4.915 4.350 0.001 0.000 0.290 246 T C -0.817 173.815 174.700 -0.114 0.000 0.985 246 T CA -0.299 61.693 62.100 -0.180 0.000 0.955 246 T CB 1.239 69.994 68.868 -0.189 0.000 0.930 246 T HN 0.449 nan 8.240 nan 0.000 0.451 247 V N 3.759 123.587 119.914 -0.144 0.000 2.709 247 V HA 0.576 4.696 4.120 0.001 0.000 0.308 247 V C -1.179 174.950 176.094 0.059 0.000 1.062 247 V CA -0.883 61.411 62.300 -0.010 0.000 0.901 247 V CB 2.250 34.075 31.823 0.004 0.000 1.003 247 V HN 0.815 nan 8.190 nan 0.000 0.425 248 Q N 5.329 125.234 119.800 0.174 0.000 2.349 248 Q HA 0.556 4.896 4.340 0.001 0.000 0.254 248 Q C -1.289 174.792 176.000 0.135 0.000 0.980 248 Q CA 0.127 56.065 55.803 0.225 0.000 0.924 248 Q CB 1.008 29.875 28.738 0.215 0.000 1.209 248 Q HN 0.749 nan 8.270 nan 0.000 0.445 249 L N 3.645 124.933 121.223 0.108 0.000 2.399 249 L HA 0.379 4.719 4.340 0.001 0.000 0.265 249 L C 1.192 178.121 176.870 0.099 0.000 1.089 249 L CA -0.575 54.327 54.840 0.104 0.000 0.802 249 L CB 0.871 42.958 42.059 0.047 0.000 1.180 249 L HN 0.695 nan 8.230 nan 0.000 0.454 250 K N 0.438 120.912 120.400 0.123 0.000 2.186 250 K HA -0.037 4.283 4.320 0.001 0.000 0.202 250 K C 0.539 177.188 176.600 0.082 0.000 1.052 250 K CA 0.568 56.913 56.287 0.097 0.000 0.965 250 K CB 0.104 32.663 32.500 0.099 0.000 0.746 250 K HN 0.308 nan 8.250 nan 0.000 0.457 251 K N 2.182 122.644 120.400 0.103 0.000 2.278 251 K HA 0.001 4.321 4.320 0.001 0.000 0.289 251 K C 0.432 177.040 176.600 0.014 0.000 1.080 251 K CA -0.064 56.270 56.287 0.078 0.000 0.934 251 K CB 0.518 33.112 32.500 0.157 0.000 1.093 251 K HN -0.204 nan 8.250 nan 0.000 0.459 252 K N 2.126 122.537 120.400 0.019 0.000 2.439 252 K HA -0.080 4.241 4.320 0.001 0.000 0.197 252 K C 0.320 176.916 176.600 -0.007 0.000 1.041 252 K CA 0.771 57.063 56.287 0.008 0.000 0.970 252 K CB 0.153 32.662 32.500 0.015 0.000 0.773 252 K HN 0.718 nan 8.250 nan 0.000 0.479 253 D N -0.162 120.231 120.400 -0.013 0.000 2.424 253 D HA -0.001 4.640 4.640 0.001 0.000 0.220 253 D C 0.352 176.623 176.300 -0.048 0.000 1.150 253 D CA -0.469 53.520 54.000 -0.019 0.000 0.831 253 D CB -0.352 40.446 40.800 -0.003 0.000 0.981 253 D HN -0.247 nan 8.370 nan 0.000 0.500 254 V N 1.556 121.408 119.914 -0.103 0.000 2.872 254 V HA 0.300 4.421 4.120 0.001 0.000 0.307 254 V C 0.471 176.470 176.094 -0.158 0.000 1.072 254 V CA 0.598 62.773 62.300 -0.207 0.000 1.148 254 V CB 1.018 32.556 31.823 -0.475 0.000 0.954 254 V HN 0.563 nan 8.190 nan 0.000 0.490 255 T N 2.547 117.014 114.554 -0.144 0.000 2.942 255 T HA 0.383 4.734 4.350 0.001 0.000 0.289 255 T C 0.874 175.518 174.700 -0.094 0.000 1.044 255 T CA -0.142 61.905 62.100 -0.089 0.000 1.023 255 T CB 1.500 70.344 68.868 -0.040 0.000 1.123 255 T HN 0.786 nan 8.240 nan 0.000 0.512 256 K N 0.544 120.910 120.400 -0.055 0.000 2.074 256 K HA -0.221 4.099 4.320 0.001 0.000 0.209 256 K C 1.561 178.164 176.600 0.004 0.000 1.048 256 K CA 2.063 58.332 56.287 -0.030 0.000 0.926 256 K CB -0.264 32.227 32.500 -0.014 0.000 0.713 256 K HN 0.647 nan 8.250 nan 0.000 0.444 257 E N 0.765 120.970 120.200 0.009 0.000 2.106 257 E HA -0.146 4.205 4.350 0.001 0.000 0.192 257 E C 1.890 178.512 176.600 0.036 0.000 0.984 257 E CA 1.317 57.735 56.400 0.030 0.000 0.806 257 E CB -0.009 29.706 29.700 0.024 0.000 0.750 257 E HN 0.496 nan 8.360 nan 0.000 0.458 258 E N 0.451 120.668 120.200 0.028 0.000 2.051 258 E HA -0.179 4.171 4.350 0.001 0.000 0.192 258 E C 1.952 178.656 176.600 0.174 0.000 0.991 258 E CA 0.955 57.404 56.400 0.082 0.000 0.799 258 E CB -0.073 29.659 29.700 0.052 0.000 0.748 258 E HN 0.215 nan 8.360 nan 0.000 0.449 259 I N 1.415 122.025 120.570 0.067 0.000 2.127 259 I HA -0.329 3.841 4.170 0.001 0.000 0.241 259 I C 2.182 178.399 176.117 0.167 0.000 1.075 259 I CA 1.097 62.489 61.300 0.153 0.000 1.334 259 I CB -0.391 37.605 38.000 -0.005 0.000 1.040 259 I HN 0.166 nan 8.210 nan 0.000 0.405 260 N N 0.182 118.948 118.700 0.111 0.000 2.149 260 N HA -0.188 4.552 4.740 0.001 0.000 0.188 260 N C 2.007 177.453 175.510 -0.107 0.000 1.019 260 N CA 1.676 54.786 53.050 0.101 0.000 0.857 260 N CB -0.452 38.151 38.487 0.194 0.000 0.997 260 N HN 0.279 nan 8.380 nan 0.000 0.426 261 S N 0.428 116.102 115.700 -0.043 0.000 2.356 261 S HA -0.098 4.372 4.470 0.001 0.000 0.223 261 S C 2.139 176.686 174.600 -0.087 0.000 1.032 261 S CA 1.567 59.713 58.200 -0.089 0.000 1.005 261 S CB -0.453 62.735 63.200 -0.021 0.000 0.867 261 S HN 0.218 nan 8.310 nan 0.000 0.449 262 V N 0.525 120.440 119.914 0.002 0.000 2.490 262 V HA -0.028 4.092 4.120 0.001 0.000 0.250 262 V C 2.218 178.279 176.094 -0.056 0.000 1.061 262 V CA 1.841 64.120 62.300 -0.036 0.000 1.064 262 V CB -0.988 30.784 31.823 -0.086 0.000 0.670 262 V HN 0.531 nan 8.190 nan 0.000 0.461 263 L N -0.259 120.943 121.223 -0.035 0.000 2.044 263 L HA -0.039 4.301 4.340 0.001 0.000 0.205 263 L C 3.005 179.793 176.870 -0.136 0.000 1.075 263 L CA 2.101 56.932 54.840 -0.014 0.000 0.747 263 L CB -0.643 41.487 42.059 0.119 0.000 0.903 263 L HN 0.278 nan 8.230 nan 0.000 0.435 264 R N 0.918 121.136 120.500 -0.470 0.000 2.083 264 R HA -0.231 4.110 4.340 0.001 0.000 0.237 264 R C 2.645 178.819 176.300 -0.211 0.000 1.137 264 R CA 2.346 58.105 56.100 -0.569 0.000 0.951 264 R CB -0.216 29.555 30.300 -0.881 0.000 0.851 264 R HN 0.243 nan 8.270 nan 0.000 0.434 265 K N 0.110 120.414 120.400 -0.162 0.000 2.057 265 K HA -0.000 4.320 4.320 0.001 0.000 0.207 265 K C 2.074 178.642 176.600 -0.054 0.000 1.049 265 K CA 1.516 57.750 56.287 -0.088 0.000 0.931 265 K CB -1.085 31.369 32.500 -0.076 0.000 0.714 265 K HN 0.495 nan 8.250 nan 0.000 0.440 266 A N 1.693 124.483 122.820 -0.050 0.000 1.933 266 A HA -0.107 4.213 4.320 0.001 0.000 0.218 266 A C 2.552 180.141 177.584 0.008 0.000 1.175 266 A CA 2.397 54.421 52.037 -0.022 0.000 0.628 266 A CB -0.769 18.220 19.000 -0.018 0.000 0.814 266 A HN 0.917 nan 8.150 nan 0.000 0.444 267 S N -0.373 115.340 115.700 0.023 0.000 2.507 267 S HA -0.100 4.370 4.470 0.001 0.000 0.235 267 S C 1.182 175.820 174.600 0.064 0.000 0.988 267 S CA 1.346 59.587 58.200 0.068 0.000 0.944 267 S CB -0.296 62.965 63.200 0.103 0.000 0.762 267 S HN 0.691 nan 8.310 nan 0.000 0.526 268 E N 1.380 121.597 120.200 0.028 0.000 2.476 268 E HA 0.086 4.437 4.350 0.001 0.000 0.199 268 E C 0.517 177.127 176.600 0.016 0.000 1.021 268 E CA 0.326 56.742 56.400 0.026 0.000 0.907 268 E CB 0.549 30.255 29.700 0.010 0.000 0.974 268 E HN 0.746 nan 8.360 nan 0.000 0.489 269 T N -1.133 113.426 114.554 0.010 0.000 2.860 269 T HA 0.100 4.450 4.350 0.001 0.000 0.299 269 T C -1.980 172.724 174.700 0.006 0.000 1.045 269 T CA -1.595 60.506 62.100 0.002 0.000 1.071 269 T CB 1.241 70.105 68.868 -0.006 0.000 0.985 269 T HN -0.277 nan 8.240 nan 0.000 0.537 270 P HA 0.033 nan 4.420 nan 0.000 0.218 270 P C 1.812 179.110 177.300 -0.005 0.000 1.149 270 P CA 1.671 64.769 63.100 -0.003 0.000 0.817 270 P CB -0.220 31.475 31.700 -0.008 0.000 0.785 271 E N -0.244 119.953 120.200 -0.005 0.000 2.106 271 E HA -0.094 4.257 4.350 0.001 0.000 0.192 271 E C 1.823 178.424 176.600 0.001 0.000 0.984 271 E CA 1.176 57.573 56.400 -0.006 0.000 0.806 271 E CB -1.310 28.385 29.700 -0.008 0.000 0.750 271 E HN 0.243 nan 8.360 nan 0.000 0.458 272 L N -1.160 120.070 121.223 0.013 0.000 2.781 272 L HA 0.224 4.565 4.340 0.001 0.000 0.245 272 L C 1.296 178.199 176.870 0.056 0.000 1.118 272 L CA -0.237 54.622 54.840 0.031 0.000 0.918 272 L CB 0.656 42.737 42.059 0.037 0.000 1.246 272 L HN 0.060 nan 8.230 nan 0.000 0.526 273 K N 1.067 121.495 120.400 0.046 0.000 2.472 273 K HA 0.141 4.461 4.320 0.001 0.000 0.280 273 K C 1.164 177.782 176.600 0.029 0.000 1.028 273 K CA 1.144 57.470 56.287 0.065 0.000 1.045 273 K CB 0.272 32.799 32.500 0.044 0.000 0.902 273 K HN 0.223 nan 8.250 nan 0.000 0.478 274 G N 3.574 112.392 108.800 0.029 0.000 2.225 274 G HA2 -0.269 3.691 3.960 0.001 0.000 0.254 274 G HA3 -0.269 3.691 3.960 0.001 0.000 0.254 274 G C 0.661 175.418 174.900 -0.238 0.000 0.988 274 G CA 0.427 45.380 45.100 -0.246 0.000 0.625 274 G HN 0.625 nan 8.290 nan 0.000 0.527 275 I N -0.772 119.812 120.570 0.024 0.000 3.132 275 I HA 0.391 4.561 4.170 0.001 0.000 0.255 275 I C 0.869 177.115 176.117 0.215 0.000 1.118 275 I CA -0.036 61.307 61.300 0.073 0.000 1.463 275 I CB 0.152 38.170 38.000 0.030 0.000 1.356 275 I HN 0.143 nan 8.210 nan 0.000 0.463 276 L N 1.615 122.963 121.223 0.207 0.000 2.275 276 L HA 0.650 4.991 4.340 0.001 0.000 0.288 276 L C 0.043 177.049 176.870 0.227 0.000 1.046 276 L CA 0.012 54.968 54.840 0.193 0.000 0.805 276 L CB 0.951 43.080 42.059 0.118 0.000 1.193 276 L HN 0.077 nan 8.230 nan 0.000 0.426 277 G N 3.342 112.200 108.800 0.095 0.000 2.537 277 G HA2 0.505 4.465 3.960 0.001 0.000 0.323 277 G HA3 0.505 4.465 3.960 0.001 0.000 0.323 277 G C -2.169 172.768 174.900 0.061 0.000 1.207 277 G CA -0.410 44.608 45.100 -0.136 0.000 0.976 277 G HN 0.594 nan 8.290 nan 0.000 0.487 278 Y N -0.528 119.727 120.300 -0.075 0.000 2.441 278 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 278 Y C -0.517 175.378 175.900 -0.007 0.000 1.061 278 Y CA -0.647 57.448 58.100 -0.010 0.000 1.032 278 Y CB 2.451 40.917 38.460 0.010 0.000 1.266 278 Y HN 0.784 nan 8.280 nan 0.000 0.441 279 T N 3.625 117.834 114.554 -0.576 0.000 2.896 279 T HA 0.381 4.731 4.350 0.001 0.000 0.297 279 T C -0.591 173.800 174.700 -0.514 0.000 1.108 279 T CA -0.423 61.461 62.100 -0.360 0.000 1.004 279 T CB 1.782 70.555 68.868 -0.159 0.000 1.159 279 T HN 0.855 nan 8.240 nan 0.000 0.499 280 E N 1.086 121.165 120.200 -0.202 0.000 2.693 280 E HA 0.190 4.540 4.350 0.001 0.000 0.214 280 E C -0.887 175.685 176.600 -0.046 0.000 0.990 280 E CA -0.325 56.011 56.400 -0.106 0.000 1.047 280 E CB 0.522 30.234 29.700 0.019 0.000 1.039 280 E HN 0.513 nan 8.360 nan 0.000 0.475 281 D N 1.867 122.235 120.400 -0.054 0.000 2.302 281 D HA 0.096 4.736 4.640 0.001 0.000 0.248 281 D C -2.153 174.132 176.300 -0.025 0.000 1.094 281 D CA -1.917 52.061 54.000 -0.036 0.000 0.897 281 D CB 1.090 41.862 40.800 -0.048 0.000 1.200 281 D HN -0.033 nan 8.370 nan 0.000 0.429 282 P HA 0.155 nan 4.420 nan 0.000 0.231 282 P C -0.024 177.269 177.300 -0.012 0.000 1.811 282 P CA -0.243 62.861 63.100 0.007 0.000 1.051 282 P CB -0.471 31.233 31.700 0.007 0.000 1.951 283 I N 0.317 120.866 120.570 -0.035 0.000 3.110 283 I HA 0.627 4.797 4.170 0.001 0.000 0.314 283 I C 0.266 176.285 176.117 -0.164 0.000 1.020 283 I CA -1.194 60.014 61.300 -0.153 0.000 1.169 283 I CB 1.267 39.084 38.000 -0.304 0.000 1.437 283 I HN -0.007 nan 8.210 nan 0.000 0.595 284 V N -0.546 119.177 119.914 -0.318 0.000 3.158 284 V HA 0.445 4.565 4.120 0.001 0.000 0.311 284 V C 1.085 176.781 176.094 -0.663 0.000 1.181 284 V CA 0.014 62.124 62.300 -0.317 0.000 1.054 284 V CB 1.042 32.797 31.823 -0.113 0.000 1.085 284 V HN 1.013 nan 8.190 nan 0.000 0.446 285 S N 0.137 115.538 115.700 -0.499 0.000 2.383 285 S HA -0.188 4.283 4.470 0.001 0.000 0.229 285 S C 1.771 176.157 174.600 -0.355 0.000 1.030 285 S CA 1.966 59.877 58.200 -0.482 0.000 1.002 285 S CB -0.976 62.217 63.200 -0.012 0.000 0.829 285 S HN 1.009 nan 8.310 nan 0.000 0.467 286 S N 2.181 117.731 115.700 -0.250 0.000 2.420 286 S HA -0.117 4.354 4.470 0.001 0.000 0.237 286 S C 1.384 175.856 174.600 -0.213 0.000 1.023 286 S CA 1.399 59.481 58.200 -0.197 0.000 0.991 286 S CB -0.592 62.520 63.200 -0.148 0.000 0.792 286 S HN 0.612 nan 8.310 nan 0.000 0.488 287 D N 1.362 121.588 120.400 -0.290 0.000 2.269 287 D HA -0.039 4.602 4.640 0.001 0.000 0.208 287 D C 1.460 177.608 176.300 -0.253 0.000 0.963 287 D CA 0.681 54.523 54.000 -0.264 0.000 0.864 287 D CB -0.200 40.419 40.800 -0.302 0.000 0.936 287 D HN 0.597 nan 8.370 nan 0.000 0.505 288 I N -1.456 118.932 120.570 -0.304 0.000 3.883 288 I HA 0.133 4.303 4.170 0.001 0.000 0.326 288 I C 0.686 176.775 176.117 -0.047 0.000 1.283 288 I CA -0.605 60.593 61.300 -0.170 0.000 1.161 288 I CB -0.478 37.426 38.000 -0.160 0.000 1.012 288 I HN -0.324 nan 8.210 nan 0.000 0.421 289 K N 2.501 122.863 120.400 -0.064 0.000 2.453 289 K HA 0.286 4.606 4.320 0.001 0.000 0.280 289 K C 1.315 177.956 176.600 0.068 0.000 1.045 289 K CA 1.088 57.394 56.287 0.032 0.000 1.059 289 K CB -0.229 32.243 32.500 -0.047 0.000 0.901 289 K HN 0.583 nan 8.250 nan 0.000 0.475 290 G N 2.758 111.635 108.800 0.129 0.000 2.159 290 G HA2 -0.286 3.674 3.960 0.001 0.000 0.256 290 G HA3 -0.286 3.674 3.960 0.001 0.000 0.256 290 G C -0.017 174.709 174.900 -0.290 0.000 0.977 290 G CA 0.116 44.960 45.100 -0.427 0.000 0.652 290 G HN 0.741 nan 8.290 nan 0.000 0.531 291 N N 0.743 119.477 118.700 0.057 0.000 2.520 291 N HA 0.336 5.077 4.740 0.001 0.000 0.273 291 N C 1.578 177.321 175.510 0.387 0.000 1.155 291 N CA 0.647 53.813 53.050 0.193 0.000 0.967 291 N CB 1.111 39.705 38.487 0.178 0.000 1.092 291 N HN 0.414 nan 8.380 nan 0.000 0.457 292 S N 1.854 117.764 115.700 0.349 0.000 2.575 292 S HA 0.057 4.527 4.470 0.001 0.000 0.215 292 S C 0.261 174.907 174.600 0.077 0.000 0.966 292 S CA -0.069 58.273 58.200 0.236 0.000 0.911 292 S CB -0.272 63.011 63.200 0.138 0.000 0.780 292 S HN 0.596 nan 8.310 nan 0.000 0.514 293 H N 1.268 120.420 119.070 0.137 0.000 2.690 293 H HA 0.384 4.941 4.556 0.001 0.000 0.365 293 H C 1.289 176.694 175.328 0.129 0.000 1.142 293 H CA 0.562 56.677 56.048 0.111 0.000 1.417 293 H CB 0.941 30.773 29.762 0.117 0.000 1.446 293 H HN 0.108 nan 8.280 nan 0.000 0.599 294 S N 0.229 116.053 115.700 0.206 0.000 2.436 294 S HA -0.009 4.461 4.470 0.001 0.000 0.228 294 S C 0.414 175.108 174.600 0.158 0.000 1.014 294 S CA 0.815 59.106 58.200 0.152 0.000 0.950 294 S CB 0.261 63.504 63.200 0.072 0.000 0.784 294 S HN 0.541 nan 8.310 nan 0.000 0.504 295 S N 0.049 115.865 115.700 0.194 0.000 2.626 295 S HA 0.544 5.015 4.470 0.001 0.000 0.275 295 S C -1.695 173.000 174.600 0.158 0.000 1.175 295 S CA -0.664 57.624 58.200 0.146 0.000 0.982 295 S CB 0.400 63.640 63.200 0.066 0.000 1.093 295 S HN 0.156 nan 8.310 nan 0.000 0.472 296 I N 4.640 125.318 120.570 0.179 0.000 2.437 296 I HA 0.352 4.523 4.170 0.001 0.000 0.279 296 I C -0.166 176.037 176.117 0.143 0.000 1.028 296 I CA -0.676 60.699 61.300 0.124 0.000 1.142 296 I CB 1.851 39.920 38.000 0.115 0.000 1.266 296 I HN 0.353 nan 8.210 nan 0.000 0.461 297 V N 5.017 124.979 119.914 0.081 0.000 2.529 297 V HA -0.046 4.075 4.120 0.001 0.000 0.292 297 V C 0.604 176.643 176.094 -0.091 0.000 1.028 297 V CA 0.193 62.513 62.300 0.033 0.000 1.074 297 V CB 0.684 32.602 31.823 0.157 0.000 0.958 297 V HN 0.655 nan 8.190 nan 0.000 0.481 298 D N 4.594 124.958 120.400 -0.060 0.000 2.453 298 D HA 0.165 4.805 4.640 0.001 0.000 0.223 298 D C 1.236 177.461 176.300 -0.125 0.000 1.183 298 D CA 0.383 54.357 54.000 -0.044 0.000 0.933 298 D CB 1.346 42.156 40.800 0.018 0.000 1.038 298 D HN 0.670 nan 8.370 nan 0.000 0.513 299 G N 3.193 111.811 108.800 -0.302 0.000 2.432 299 G HA2 -0.212 3.748 3.960 0.001 0.000 0.219 299 G HA3 -0.212 3.748 3.960 0.001 0.000 0.219 299 G C 1.678 176.567 174.900 -0.018 0.000 1.135 299 G CA 0.225 45.232 45.100 -0.155 0.000 0.767 299 G HN 0.547 nan 8.290 nan 0.000 0.550 300 L N 0.153 121.355 121.223 -0.035 0.000 2.191 300 L HA -0.020 4.320 4.340 0.001 0.000 0.212 300 L C 2.570 179.439 176.870 -0.002 0.000 1.103 300 L CA 0.774 55.614 54.840 -0.001 0.000 0.769 300 L CB -0.162 41.900 42.059 0.005 0.000 0.908 300 L HN 0.163 nan 8.230 nan 0.000 0.438 301 E N -0.608 119.582 120.200 -0.017 0.000 2.385 301 E HA 0.029 4.380 4.350 0.001 0.000 0.194 301 E C 0.580 177.158 176.600 -0.037 0.000 1.013 301 E CA 0.136 56.517 56.400 -0.033 0.000 0.866 301 E CB 0.036 29.699 29.700 -0.063 0.000 0.832 301 E HN 0.305 nan 8.360 nan 0.000 0.500 302 T N 1.954 116.496 114.554 -0.018 0.000 2.902 302 T HA 0.151 4.502 4.350 0.001 0.000 0.301 302 T C 0.308 174.990 174.700 -0.030 0.000 1.012 302 T CA 0.582 62.671 62.100 -0.017 0.000 1.151 302 T CB 0.431 69.314 68.868 0.026 0.000 0.946 302 T HN 0.048 nan 8.240 nan 0.000 0.542 303 M N 3.608 123.174 119.600 -0.057 0.000 2.446 303 M HA 0.606 5.087 4.480 0.001 0.000 0.294 303 M C -2.018 174.230 176.300 -0.087 0.000 1.158 303 M CA -0.737 54.525 55.300 -0.062 0.000 0.899 303 M CB 1.741 34.300 32.600 -0.068 0.000 1.687 303 M HN 0.352 nan 8.290 nan 0.000 0.455 304 V N 5.000 124.874 119.914 -0.065 0.000 2.577 304 V HA 0.379 4.499 4.120 0.001 0.000 0.303 304 V C -0.296 175.785 176.094 -0.020 0.000 1.042 304 V CA -0.645 61.616 62.300 -0.065 0.000 0.872 304 V CB 1.605 33.388 31.823 -0.068 0.000 0.998 304 V HN 0.931 nan 8.190 nan 0.000 0.423 305 L N 2.923 124.159 121.223 0.022 0.000 2.415 305 L HA 0.595 4.936 4.340 0.001 0.000 0.194 305 L C 0.576 177.493 176.870 0.079 0.000 1.256 305 L CA 1.075 55.965 54.840 0.083 0.000 1.974 305 L CB 0.084 42.264 42.059 0.201 0.000 1.753 305 L HN 0.594 nan 8.230 nan 0.000 0.948 306 E N -0.064 120.207 120.200 0.119 0.000 2.277 306 E HA 0.238 4.588 4.350 0.001 0.000 0.266 306 E C -0.736 175.910 176.600 0.077 0.000 0.901 306 E CA -0.467 55.974 56.400 0.067 0.000 0.782 306 E CB 1.490 31.213 29.700 0.038 0.000 1.228 306 E HN 0.379 nan 8.360 nan 0.000 0.424 307 N N 0.625 119.348 118.700 0.038 0.000 2.780 307 N HA -0.235 4.506 4.740 0.001 0.000 0.248 307 N C 0.569 176.109 175.510 0.050 0.000 1.102 307 N CA 1.551 54.619 53.050 0.030 0.000 0.697 307 N CB -0.923 37.573 38.487 0.015 0.000 1.028 307 N HN 0.853 nan 8.380 nan 0.000 0.554 308 G N -1.511 107.311 108.800 0.037 0.000 2.159 308 G HA2 -0.336 3.625 3.960 0.001 0.000 0.256 308 G HA3 -0.336 3.625 3.960 0.001 0.000 0.256 308 G C -0.001 174.958 174.900 0.098 0.000 0.977 308 G CA 0.157 45.269 45.100 0.021 0.000 0.652 308 G HN 0.557 nan 8.290 nan 0.000 0.531 309 F N 2.141 122.066 119.950 -0.042 0.000 2.444 309 F HA 0.650 5.177 4.527 0.001 0.000 0.360 309 F C 0.409 176.185 175.800 -0.039 0.000 1.106 309 F CA -0.586 57.395 58.000 -0.031 0.000 1.170 309 F CB 0.588 39.575 39.000 -0.022 0.000 1.113 309 F HN 0.557 nan 8.300 nan 0.000 0.521 310 A N 6.387 128.989 122.820 -0.363 0.000 2.515 310 A HA 0.688 5.009 4.320 0.001 0.000 0.296 310 A C -1.356 176.021 177.584 -0.346 0.000 1.094 310 A CA -0.961 50.901 52.037 -0.293 0.000 0.718 310 A CB 1.675 20.573 19.000 -0.171 0.000 1.307 310 A HN 0.657 nan 8.150 nan 0.000 0.408 311 K N 1.273 121.529 120.400 -0.240 0.000 2.426 311 K HA 0.668 4.988 4.320 0.001 0.000 0.254 311 K C -2.018 174.512 176.600 -0.118 0.000 0.936 311 K CA -0.449 55.721 56.287 -0.194 0.000 0.801 311 K CB 1.010 33.394 32.500 -0.193 0.000 1.139 311 K HN 0.544 nan 8.250 nan 0.000 0.424 312 I N 4.193 124.706 120.570 -0.095 0.000 2.545 312 I HA 0.356 4.526 4.170 0.001 0.000 0.292 312 I C -1.205 174.860 176.117 -0.086 0.000 1.040 312 I CA -0.714 60.549 61.300 -0.061 0.000 1.068 312 I CB 1.786 39.775 38.000 -0.018 0.000 1.251 312 I HN 0.434 nan 8.210 nan 0.000 0.424 313 L N 4.401 125.558 121.223 -0.110 0.000 2.346 313 L HA 0.755 5.095 4.340 0.001 0.000 0.276 313 L C -0.174 176.577 176.870 -0.200 0.000 1.006 313 L CA -0.113 54.613 54.840 -0.191 0.000 0.817 313 L CB 1.935 43.831 42.059 -0.272 0.000 1.272 313 L HN 0.570 nan 8.230 nan 0.000 0.421 314 S N 1.592 117.160 115.700 -0.220 0.000 2.619 314 S HA 0.586 5.056 4.470 0.001 0.000 0.280 314 S C -1.497 173.068 174.600 -0.058 0.000 1.150 314 S CA -0.598 57.536 58.200 -0.109 0.000 0.978 314 S CB 0.538 63.736 63.200 -0.003 0.000 1.041 314 S HN 0.403 nan 8.310 nan 0.000 0.485 315 W N 4.034 125.401 121.300 0.112 0.000 2.215 315 W HA 0.601 5.261 4.660 0.000 0.000 0.342 315 W C -0.231 176.470 176.519 0.303 0.000 1.237 315 W CA -0.292 57.137 57.345 0.140 0.000 1.283 315 W CB 0.662 30.144 29.460 0.036 0.000 1.131 315 W HN 0.689 nan 8.180 nan 0.000 0.606 316 Y N -0.638 119.839 120.300 0.294 0.000 2.474 316 Y HA 0.214 4.764 4.550 0.000 0.000 0.326 316 Y C -0.986 175.010 175.900 0.161 0.000 1.160 316 Y CA -1.657 56.561 58.100 0.197 0.000 1.056 316 Y CB 0.796 39.339 38.460 0.137 0.000 1.330 316 Y HN 0.249 nan 8.280 nan 0.000 0.447 317 D N 3.976 124.507 120.400 0.219 0.000 2.359 317 D HA -0.001 4.639 4.640 0.001 0.000 0.250 317 D C 0.755 177.170 176.300 0.191 0.000 1.264 317 D CA 0.143 54.232 54.000 0.148 0.000 0.911 317 D CB 0.592 41.550 40.800 0.263 0.000 1.056 317 D HN 0.842 nan 8.370 nan 0.000 0.499 318 N N 3.397 122.094 118.700 -0.005 0.000 2.348 318 N HA -0.200 4.540 4.740 0.001 0.000 0.185 318 N C 0.868 176.497 175.510 0.197 0.000 1.019 318 N CA 0.958 54.073 53.050 0.109 0.000 0.880 318 N CB 0.108 38.500 38.487 -0.159 0.000 0.965 318 N HN 0.563 nan 8.380 nan 0.000 0.437 319 E N -0.376 119.958 120.200 0.223 0.000 2.057 319 E HA 0.012 4.363 4.350 0.001 0.000 0.190 319 E C 1.305 178.073 176.600 0.281 0.000 0.969 319 E CA 0.458 57.023 56.400 0.276 0.000 0.812 319 E CB -0.100 29.823 29.700 0.372 0.000 0.777 319 E HN 0.241 nan 8.360 nan 0.000 0.455 320 F N 0.977 121.017 119.950 0.151 0.000 2.270 320 F HA 0.125 4.652 4.527 0.001 0.000 0.295 320 F C 2.062 177.888 175.800 0.044 0.000 1.087 320 F CA 1.326 59.326 58.000 0.001 0.000 1.365 320 F CB -0.265 38.645 39.000 -0.150 0.000 1.056 320 F HN -0.024 nan 8.300 nan 0.000 0.506 321 G N -0.793 108.135 108.800 0.214 0.000 2.433 321 G HA2 -0.360 3.600 3.960 0.001 0.000 0.216 321 G HA3 -0.360 3.600 3.960 0.001 0.000 0.216 321 G C 1.592 176.525 174.900 0.054 0.000 1.186 321 G CA 1.038 46.220 45.100 0.138 0.000 0.779 321 G HN 0.457 nan 8.290 nan 0.000 0.543 322 Y N 2.030 122.351 120.300 0.035 0.000 2.128 322 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 322 Y C 3.159 179.018 175.900 -0.068 0.000 1.154 322 Y CA 2.030 60.134 58.100 0.007 0.000 1.149 322 Y CB -0.204 38.296 38.460 0.067 0.000 0.976 322 Y HN 0.231 nan 8.280 nan 0.000 0.505 323 S N -0.850 114.843 115.700 -0.012 0.000 2.399 323 S HA -0.185 4.285 4.470 0.001 0.000 0.231 323 S C 1.870 176.281 174.600 -0.315 0.000 1.022 323 S CA 1.619 59.723 58.200 -0.160 0.000 0.983 323 S CB -0.543 62.558 63.200 -0.166 0.000 0.803 323 S HN 0.581 nan 8.310 nan 0.000 0.480 324 T N 2.301 116.615 114.554 -0.399 0.000 2.777 324 T HA -0.019 4.331 4.350 0.001 0.000 0.266 324 T C 1.967 176.506 174.700 -0.268 0.000 1.040 324 T CA 0.793 62.673 62.100 -0.367 0.000 1.141 324 T CB -0.124 68.519 68.868 -0.376 0.000 0.868 324 T HN 0.212 nan 8.240 nan 0.000 0.444 325 R N 0.920 121.257 120.500 -0.272 0.000 2.091 325 R HA -0.011 4.330 4.340 0.001 0.000 0.238 325 R C 2.538 178.659 176.300 -0.299 0.000 1.136 325 R CA 0.734 56.671 56.100 -0.270 0.000 0.959 325 R CB -1.464 28.657 30.300 -0.298 0.000 0.856 325 R HN 0.322 nan 8.270 nan 0.000 0.437 326 V N 0.864 120.547 119.914 -0.386 0.000 2.287 326 V HA -0.228 3.892 4.120 0.001 0.000 0.248 326 V C 2.590 178.565 176.094 -0.198 0.000 1.053 326 V CA 1.804 63.924 62.300 -0.300 0.000 1.027 326 V CB -0.503 31.159 31.823 -0.268 0.000 0.646 326 V HN 0.037 nan 8.190 nan 0.000 0.447 327 V N 0.010 119.810 119.914 -0.190 0.000 2.307 327 V HA -0.236 3.884 4.120 0.001 0.000 0.245 327 V C 2.292 178.303 176.094 -0.140 0.000 1.045 327 V CA 2.088 64.296 62.300 -0.153 0.000 1.024 327 V CB -0.799 30.932 31.823 -0.154 0.000 0.651 327 V HN 0.534 nan 8.190 nan 0.000 0.449 328 D N 0.160 120.471 120.400 -0.149 0.000 2.116 328 D HA -0.201 4.439 4.640 0.001 0.000 0.193 328 D C 1.979 178.211 176.300 -0.113 0.000 0.998 328 D CA 1.483 55.408 54.000 -0.125 0.000 0.836 328 D CB -0.375 40.349 40.800 -0.127 0.000 0.951 328 D HN 0.360 nan 8.370 nan 0.000 0.449 329 L N 0.787 121.933 121.223 -0.128 0.000 2.056 329 L HA -0.045 4.296 4.340 0.001 0.000 0.207 329 L C 2.151 178.963 176.870 -0.097 0.000 1.078 329 L CA 1.827 56.601 54.840 -0.111 0.000 0.749 329 L CB -0.861 41.121 42.059 -0.127 0.000 0.901 329 L HN -0.011 nan 8.230 nan 0.000 0.433 330 A N -0.991 121.766 122.820 -0.106 0.000 1.883 330 A HA -0.293 4.028 4.320 0.001 0.000 0.217 330 A C 2.206 179.738 177.584 -0.087 0.000 1.186 330 A CA 2.072 54.051 52.037 -0.097 0.000 0.624 330 A CB -0.664 18.272 19.000 -0.106 0.000 0.822 330 A HN 0.677 nan 8.150 nan 0.000 0.444 331 Q N -0.682 119.065 119.800 -0.088 0.000 2.167 331 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 331 Q C 2.024 177.984 176.000 -0.066 0.000 0.970 331 Q CA 1.458 57.214 55.803 -0.078 0.000 0.855 331 Q CB -0.154 28.536 28.738 -0.080 0.000 0.911 331 Q HN 0.643 nan 8.270 nan 0.000 0.438 332 K N 0.423 120.783 120.400 -0.067 0.000 2.155 332 K HA -0.052 4.269 4.320 0.001 0.000 0.203 332 K C 2.001 178.572 176.600 -0.050 0.000 1.052 332 K CA 0.667 56.920 56.287 -0.056 0.000 0.948 332 K CB 0.047 32.513 32.500 -0.056 0.000 0.728 332 K HN 0.187 nan 8.250 nan 0.000 0.448 333 L N 1.123 122.313 121.223 -0.054 0.000 2.141 333 L HA -0.079 4.262 4.340 0.001 0.000 0.209 333 L C 1.348 178.193 176.870 -0.042 0.000 1.094 333 L CA 0.418 55.230 54.840 -0.046 0.000 0.763 333 L CB -0.392 41.637 42.059 -0.051 0.000 0.908 333 L HN 0.025 nan 8.230 nan 0.000 0.437 334 V N 0.000 119.886 119.914 -0.047 0.000 2.409 334 V HA 0.000 4.120 4.120 0.001 0.000 0.244 334 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 334 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556