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 2i8c_1_B DATA FIRST_RESID 3 DATA SEQUENCE KENICIVFGG KSAEHEVSIL TAQNVLNAID KDKYHVDIIY ITNDGDWRKQ DATA SEQUENCE NNITAEIKST DELHLENGEA LEISQLLKES SSGQPYDAVF PLLHGPNGED DATA SEQUENCE GTIQGLFEVL DVPYVGNGVL SAASSMDKLV MKQLFEHRGL PQLPYISFLR DATA SEQUENCE SEYEKYEHNI LKLVNDKLNY PVFVKPANLG SSVGISKCNN EAELKEGIKE DATA SEQUENCE AFQFDRKLVI EQGVNAREIE VAVLGNDYPE ATWPGEVVKD VAFXXXXXXX DATA SEQUENCE XXXXVQLQIP ADLDEDVQLT LRNMALEAFK ATDCSGLVRA DFFVTEDNQI DATA SEQUENCE YINETNAMPG FTAFSMYPKL WENMGLSYPE LITKLIELAK ERHQDKQKNK DATA SEQUENCE YKIDRSHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.535 176.600 -0.108 0.000 0.988 3 K CA 0.000 56.186 56.287 -0.168 0.000 0.838 3 K CB 0.000 32.334 32.500 -0.276 0.000 1.064 4 E N 1.866 122.027 120.200 -0.065 0.000 2.207 4 E HA 0.348 4.699 4.350 0.002 0.000 0.270 4 E C -0.974 175.765 176.600 0.232 0.000 0.927 4 E CA -1.226 55.233 56.400 0.098 0.000 0.799 4 E CB 1.546 31.357 29.700 0.185 0.000 1.172 4 E HN 0.368 nan 8.360 nan 0.000 0.404 5 N N 2.713 121.552 118.700 0.231 0.000 2.424 5 N HA 0.365 5.106 4.740 0.002 0.000 0.271 5 N C -0.822 174.924 175.510 0.393 0.000 0.985 5 N CA -0.325 52.908 53.050 0.305 0.000 0.921 5 N CB 1.413 40.018 38.487 0.197 0.000 1.149 5 N HN 0.319 nan 8.380 nan 0.000 0.492 6 I N 1.080 121.842 120.570 0.320 0.000 2.689 6 I HA 0.322 4.493 4.170 0.002 0.000 0.299 6 I C -0.181 175.908 176.117 -0.047 0.000 1.059 6 I CA -0.727 60.622 61.300 0.081 0.000 1.055 6 I CB 1.905 39.869 38.000 -0.059 0.000 1.243 6 I HN 0.441 nan 8.210 nan 0.000 0.425 7 C N 7.094 126.189 119.300 -0.341 0.000 2.364 7 C HA 0.675 5.136 4.460 0.002 0.000 0.324 7 C C -0.458 174.432 174.990 -0.165 0.000 1.234 7 C CA -0.337 58.456 59.018 -0.375 0.000 1.417 7 C CB 0.055 27.264 27.740 -0.886 0.000 2.101 7 C HN 0.539 nan 8.230 nan 0.000 0.466 8 I N 6.029 126.572 120.570 -0.045 0.000 2.359 8 I HA 0.491 4.662 4.170 0.002 0.000 0.294 8 I C -0.136 176.057 176.117 0.126 0.000 0.987 8 I CA 0.080 61.395 61.300 0.024 0.000 1.225 8 I CB 1.722 39.704 38.000 -0.030 0.000 1.366 8 I HN 0.396 nan 8.210 nan 0.000 0.466 9 V N 7.725 127.705 119.914 0.110 0.000 2.443 9 V HA 0.583 4.704 4.120 0.002 0.000 0.293 9 V C -0.536 175.597 176.094 0.064 0.000 1.021 9 V CA -0.579 61.728 62.300 0.012 0.000 0.848 9 V CB 0.785 32.596 31.823 -0.021 0.000 0.998 9 V HN 0.586 nan 8.190 nan 0.000 0.424 10 F N 2.101 121.990 119.950 -0.102 0.000 2.664 10 F HA 1.054 5.582 4.527 0.002 0.000 0.317 10 F C 0.471 176.250 175.800 -0.035 0.000 1.108 10 F CA -0.158 57.798 58.000 -0.074 0.000 0.957 10 F CB 1.546 40.499 39.000 -0.079 0.000 1.365 10 F HN 0.968 nan 8.300 nan 0.000 0.475 11 G N 0.080 108.957 108.800 0.128 0.000 2.659 11 G HA2 0.508 4.469 3.960 0.002 0.000 0.214 11 G HA3 0.508 4.469 3.960 0.002 0.000 0.214 11 G C 0.117 175.135 174.900 0.197 0.000 1.191 11 G CA 0.246 45.412 45.100 0.110 0.000 1.141 11 G HN 2.986 nan 8.290 nan 0.000 0.581 12 G N -1.366 107.479 108.800 0.076 0.000 0.000 12 G HA2 0.393 4.354 3.960 0.002 0.000 0.000 12 G HA3 0.393 4.354 3.960 0.002 0.000 0.000 12 G C -0.064 174.774 174.900 -0.104 0.000 0.000 12 G CA 0.578 45.679 45.100 0.003 0.000 0.000 12 G HN 1.062 nan 8.290 nan 0.000 0.000 13 K N -0.040 120.303 120.400 -0.096 0.000 2.397 13 K HA 0.281 4.602 4.320 0.002 0.000 0.202 13 K C 1.325 177.868 176.600 -0.095 0.000 1.022 13 K CA 0.640 56.843 56.287 -0.139 0.000 1.141 13 K CB 0.323 32.770 32.500 -0.088 0.000 0.857 13 K HN 0.717 nan 8.250 nan 0.000 0.514 14 S N -1.091 114.595 115.700 -0.023 0.000 2.730 14 S HA 0.440 4.911 4.470 0.002 0.000 0.284 14 S C 1.337 175.968 174.600 0.052 0.000 1.153 14 S CA -0.332 57.882 58.200 0.023 0.000 0.995 14 S CB 1.739 64.990 63.200 0.085 0.000 1.058 14 S HN 0.076 nan 8.310 nan 0.000 0.552 15 A N 0.550 123.394 122.820 0.040 0.000 1.877 15 A HA -0.026 4.295 4.320 0.002 0.000 0.216 15 A C 1.819 179.469 177.584 0.109 0.000 1.186 15 A CA 1.339 53.408 52.037 0.053 0.000 0.620 15 A CB -1.082 17.930 19.000 0.020 0.000 0.822 15 A HN 0.920 nan 8.150 nan 0.000 0.443 16 E N -0.973 119.311 120.200 0.141 0.000 2.485 16 E HA -0.083 4.268 4.350 0.002 0.000 0.194 16 E C 1.231 177.937 176.600 0.176 0.000 1.098 16 E CA 0.236 56.731 56.400 0.158 0.000 0.878 16 E CB -0.241 29.575 29.700 0.194 0.000 0.939 16 E HN 0.782 nan 8.360 nan 0.000 0.503 17 H N 2.824 121.946 119.070 0.086 0.000 2.325 17 H HA -0.232 4.325 4.556 0.002 0.000 0.293 17 H C 2.089 177.485 175.328 0.114 0.000 1.106 17 H CA 2.466 58.570 56.048 0.094 0.000 1.247 17 H CB 0.173 29.988 29.762 0.087 0.000 1.359 17 H HN 0.391 nan 8.280 nan 0.000 0.488 18 E N -0.561 119.672 120.200 0.056 0.000 2.107 18 E HA -0.096 4.255 4.350 0.002 0.000 0.191 18 E C 2.247 178.830 176.600 -0.027 0.000 0.982 18 E CA 1.340 57.728 56.400 -0.019 0.000 0.809 18 E CB -0.455 29.282 29.700 0.061 0.000 0.756 18 E HN 0.344 nan 8.360 nan 0.000 0.459 19 V N 1.432 121.355 119.914 0.014 0.000 2.594 19 V HA -0.232 3.889 4.120 0.002 0.000 0.253 19 V C 2.568 178.659 176.094 -0.004 0.000 1.069 19 V CA 1.816 64.120 62.300 0.007 0.000 1.082 19 V CB -0.299 31.545 31.823 0.036 0.000 0.680 19 V HN 0.387 nan 8.190 nan 0.000 0.469 20 S N -0.383 115.322 115.700 0.008 0.000 2.371 20 S HA -0.095 4.376 4.470 0.002 0.000 0.224 20 S C 1.880 176.474 174.600 -0.010 0.000 1.029 20 S CA 1.334 59.550 58.200 0.027 0.000 0.978 20 S CB -0.250 63.002 63.200 0.085 0.000 0.833 20 S HN 0.524 nan 8.310 nan 0.000 0.466 21 I N 1.491 122.022 120.570 -0.064 0.000 2.179 21 I HA -0.157 4.014 4.170 0.002 0.000 0.242 21 I C 2.416 178.381 176.117 -0.252 0.000 1.088 21 I CA 1.044 62.228 61.300 -0.194 0.000 1.357 21 I CB -0.343 37.517 38.000 -0.233 0.000 1.051 21 I HN 0.326 nan 8.210 nan 0.000 0.409 22 L N 0.335 121.467 121.223 -0.151 0.000 2.042 22 L HA -0.264 4.077 4.340 0.002 0.000 0.210 22 L C 2.563 179.355 176.870 -0.130 0.000 1.076 22 L CA 2.071 56.831 54.840 -0.133 0.000 0.749 22 L CB -0.526 41.476 42.059 -0.095 0.000 0.893 22 L HN 0.341 nan 8.230 nan 0.000 0.432 23 T N -0.205 114.290 114.554 -0.098 0.000 2.821 23 T HA -0.106 4.245 4.350 0.002 0.000 0.267 23 T C 1.930 176.549 174.700 -0.136 0.000 1.046 23 T CA 1.062 63.133 62.100 -0.048 0.000 1.139 23 T CB -0.317 68.561 68.868 0.017 0.000 0.871 23 T HN 0.521 nan 8.240 nan 0.000 0.454 24 A N 1.498 124.142 122.820 -0.294 0.000 1.917 24 A HA -0.247 4.074 4.320 0.002 0.000 0.219 24 A C 2.309 179.666 177.584 -0.378 0.000 1.182 24 A CA 2.074 53.808 52.037 -0.504 0.000 0.633 24 A CB -0.846 17.423 19.000 -1.219 0.000 0.819 24 A HN 0.571 nan 8.150 nan 0.000 0.448 25 Q N -0.362 119.251 119.800 -0.312 0.000 2.050 25 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 25 Q C 1.950 177.893 176.000 -0.094 0.000 0.980 25 Q CA 1.663 57.347 55.803 -0.198 0.000 0.840 25 Q CB -0.232 28.406 28.738 -0.166 0.000 0.898 25 Q HN 0.719 nan 8.270 nan 0.000 0.424 26 N N -0.226 118.447 118.700 -0.046 0.000 2.036 26 N HA -0.179 4.562 4.740 0.002 0.000 0.195 26 N C 1.889 177.500 175.510 0.169 0.000 1.037 26 N CA 1.881 54.988 53.050 0.095 0.000 0.855 26 N CB -0.288 38.270 38.487 0.118 0.000 1.033 26 N HN 0.137 nan 8.380 nan 0.000 0.423 27 V N 1.984 121.917 119.914 0.032 0.000 2.358 27 V HA -0.142 3.979 4.120 0.002 0.000 0.246 27 V C 2.499 178.516 176.094 -0.128 0.000 1.047 27 V CA 1.049 63.279 62.300 -0.117 0.000 1.035 27 V CB -0.482 31.173 31.823 -0.281 0.000 0.658 27 V HN 0.222 nan 8.190 nan 0.000 0.452 28 L N 0.376 121.523 121.223 -0.127 0.000 2.046 28 L HA -0.166 4.175 4.340 0.002 0.000 0.208 28 L C 2.373 179.220 176.870 -0.039 0.000 1.077 28 L CA 1.481 56.262 54.840 -0.097 0.000 0.747 28 L CB -0.663 41.319 42.059 -0.127 0.000 0.896 28 L HN 0.391 nan 8.230 nan 0.000 0.432 29 N N 0.033 118.724 118.700 -0.015 0.000 2.331 29 N HA -0.063 4.678 4.740 0.002 0.000 0.180 29 N C 1.686 177.226 175.510 0.050 0.000 1.019 29 N CA 1.241 54.304 53.050 0.021 0.000 0.881 29 N CB -0.092 38.413 38.487 0.030 0.000 0.972 29 N HN 0.279 nan 8.380 nan 0.000 0.435 30 A N 0.349 123.202 122.820 0.055 0.000 2.132 30 A HA 0.178 4.499 4.320 0.002 0.000 0.213 30 A C 1.065 178.655 177.584 0.011 0.000 1.154 30 A CA -0.201 51.867 52.037 0.052 0.000 0.753 30 A CB -0.016 19.002 19.000 0.031 0.000 0.826 30 A HN 0.186 nan 8.150 nan 0.000 0.469 31 I N 1.163 121.734 120.570 0.001 0.000 2.496 31 I HA 0.028 4.199 4.170 0.002 0.000 0.285 31 I C -0.514 175.669 176.117 0.111 0.000 1.080 31 I CA -0.383 60.949 61.300 0.053 0.000 1.404 31 I CB 0.663 38.669 38.000 0.009 0.000 1.403 31 I HN 0.063 nan 8.210 nan 0.000 0.539 32 D N 7.265 127.763 120.400 0.163 0.000 2.359 32 D HA 0.017 4.658 4.640 0.002 0.000 0.250 32 D C 0.717 177.087 176.300 0.116 0.000 1.264 32 D CA 0.187 54.252 54.000 0.107 0.000 0.911 32 D CB 0.782 41.617 40.800 0.059 0.000 1.056 32 D HN 0.386 nan 8.370 nan 0.000 0.499 33 K N 1.768 122.224 120.400 0.094 0.000 2.555 33 K HA -0.064 4.257 4.320 0.002 0.000 0.193 33 K C 0.714 177.348 176.600 0.057 0.000 1.032 33 K CA 0.342 56.692 56.287 0.105 0.000 1.004 33 K CB 0.397 32.956 32.500 0.098 0.000 0.804 33 K HN 0.222 nan 8.250 nan 0.000 0.496 34 D N 0.016 120.421 120.400 0.008 0.000 2.342 34 D HA 0.063 4.704 4.640 0.002 0.000 0.221 34 D C 0.597 176.824 176.300 -0.122 0.000 1.101 34 D CA 0.487 54.462 54.000 -0.041 0.000 0.837 34 D CB 0.459 41.242 40.800 -0.028 0.000 0.938 34 D HN 0.100 nan 8.370 nan 0.000 0.508 35 K N -1.444 118.843 120.400 -0.188 0.000 2.493 35 K HA 0.117 4.438 4.320 0.002 0.000 0.201 35 K C -0.264 175.983 176.600 -0.588 0.000 1.355 35 K CA 0.092 56.102 56.287 -0.462 0.000 0.953 35 K CB 1.243 33.348 32.500 -0.659 0.000 1.316 35 K HN -0.041 nan 8.250 nan 0.000 0.522 36 Y N 1.039 121.333 120.300 -0.010 0.000 2.391 36 Y HA 0.316 4.867 4.550 0.002 0.000 0.341 36 Y C -0.219 175.733 175.900 0.087 0.000 0.965 36 Y CA -1.372 56.739 58.100 0.019 0.000 1.067 36 Y CB 1.201 39.688 38.460 0.047 0.000 1.199 36 Y HN -0.032 nan 8.280 nan 0.000 0.450 37 H N 2.307 121.497 119.070 0.201 0.000 2.722 37 H HA 0.391 4.948 4.556 0.001 0.000 0.328 37 H C -0.679 174.754 175.328 0.175 0.000 1.067 37 H CA -0.403 55.734 56.048 0.149 0.000 1.447 37 H CB 0.957 30.787 29.762 0.112 0.000 1.469 37 H HN 0.362 nan 8.280 nan 0.000 0.544 38 V N 5.138 125.205 119.914 0.254 0.000 2.588 38 V HA 0.242 4.363 4.120 0.002 0.000 0.304 38 V C -0.041 176.133 176.094 0.133 0.000 1.042 38 V CA -0.859 61.540 62.300 0.166 0.000 0.877 38 V CB 2.153 34.039 31.823 0.105 0.000 0.996 38 V HN 0.708 nan 8.190 nan 0.000 0.425 39 D N 3.458 123.943 120.400 0.141 0.000 2.374 39 D HA 0.734 5.375 4.640 0.002 0.000 0.239 39 D C -0.545 175.811 176.300 0.094 0.000 0.991 39 D CA -0.211 53.870 54.000 0.134 0.000 0.960 39 D CB 2.878 43.814 40.800 0.227 0.000 1.284 39 D HN 0.626 nan 8.370 nan 0.000 0.512 40 I N -2.460 118.182 120.570 0.119 0.000 2.619 40 I HA 0.553 4.724 4.170 0.002 0.000 0.292 40 I C -1.234 174.961 176.117 0.130 0.000 1.100 40 I CA -0.879 60.521 61.300 0.167 0.000 1.043 40 I CB 2.131 40.299 38.000 0.280 0.000 1.239 40 I HN 0.150 nan 8.210 nan 0.000 0.420 41 I N 5.859 126.456 120.570 0.046 0.000 2.390 41 I HA 0.271 4.441 4.170 0.002 0.000 0.283 41 I C -1.174 174.687 176.117 -0.427 0.000 1.016 41 I CA -0.749 60.497 61.300 -0.090 0.000 1.151 41 I CB 1.373 39.339 38.000 -0.057 0.000 1.293 41 I HN 0.565 nan 8.210 nan 0.000 0.458 42 Y N 8.189 128.116 120.300 -0.622 0.000 2.336 42 Y HA 0.493 5.045 4.550 0.002 0.000 0.335 42 Y C -0.462 175.079 175.900 -0.598 0.000 1.046 42 Y CA -0.771 56.776 58.100 -0.922 0.000 1.198 42 Y CB 0.678 38.806 38.460 -0.553 0.000 1.182 42 Y HN 0.351 nan 8.280 nan 0.000 0.502 43 I N 6.436 126.421 120.570 -0.974 0.000 2.382 43 I HA 0.176 4.347 4.170 0.002 0.000 0.286 43 I C 0.384 175.979 176.117 -0.869 0.000 1.002 43 I CA -0.460 60.285 61.300 -0.925 0.000 1.135 43 I CB 1.623 39.031 38.000 -0.987 0.000 1.288 43 I HN 0.583 nan 8.210 nan 0.000 0.448 44 T N 3.713 117.786 114.554 -0.803 0.000 2.770 44 T HA 0.185 4.536 4.350 0.002 0.000 0.281 44 T C 0.897 175.347 174.700 -0.417 0.000 0.981 44 T CA -0.599 61.145 62.100 -0.593 0.000 0.955 44 T CB 0.455 69.097 68.868 -0.377 0.000 1.060 44 T HN 0.580 nan 8.240 nan 0.000 0.531 45 N N 2.791 121.219 118.700 -0.453 0.000 2.906 45 N HA 0.062 4.803 4.740 0.002 0.000 0.282 45 N C -0.486 174.927 175.510 -0.162 0.000 1.293 45 N CA 0.126 52.992 53.050 -0.307 0.000 1.059 45 N CB 0.172 38.479 38.487 -0.300 0.000 1.388 45 N HN 0.509 nan 8.380 nan 0.000 0.533 46 D N -0.902 119.418 120.400 -0.133 0.000 2.475 46 D HA 0.098 4.739 4.640 0.002 0.000 0.306 46 D C 0.895 177.183 176.300 -0.020 0.000 1.304 46 D CA 0.232 54.194 54.000 -0.064 0.000 0.862 46 D CB 0.261 41.032 40.800 -0.047 0.000 1.306 46 D HN 0.334 nan 8.370 nan 0.000 0.494 47 G N 1.994 110.792 108.800 -0.004 0.000 2.198 47 G HA2 -0.242 3.718 3.960 0.002 0.000 0.260 47 G HA3 -0.242 3.718 3.960 0.002 0.000 0.260 47 G C 0.051 175.088 174.900 0.229 0.000 1.025 47 G CA 0.336 45.523 45.100 0.145 0.000 0.769 47 G HN 0.337 nan 8.290 nan 0.000 0.507 48 D N 0.213 120.662 120.400 0.083 0.000 2.639 48 D HA 0.245 4.886 4.640 0.002 0.000 0.233 48 D C 0.338 176.683 176.300 0.075 0.000 1.161 48 D CA -0.658 53.385 54.000 0.073 0.000 1.003 48 D CB -0.137 40.659 40.800 -0.007 0.000 1.034 48 D HN 0.271 nan 8.370 nan 0.000 0.514 49 W N 2.031 123.253 121.300 -0.129 0.000 2.417 49 W HA 0.065 4.726 4.660 0.001 0.000 0.332 49 W C 0.896 177.380 176.519 -0.058 0.000 1.413 49 W CA -0.086 57.190 57.345 -0.114 0.000 1.299 49 W CB 0.165 29.581 29.460 -0.073 0.000 1.304 49 W HN 0.006 nan 8.180 nan 0.000 0.565 50 R N 2.998 123.559 120.500 0.100 0.000 2.476 50 R HA 0.326 4.667 4.340 0.002 0.000 0.305 50 R C -0.362 176.004 176.300 0.111 0.000 0.965 50 R CA -1.092 55.081 56.100 0.123 0.000 0.867 50 R CB 2.125 32.516 30.300 0.151 0.000 1.176 50 R HN 0.268 nan 8.270 nan 0.000 0.447 51 K N 2.436 122.910 120.400 0.124 0.000 2.159 51 K HA 0.222 4.543 4.320 0.002 0.000 0.266 51 K C -1.088 175.576 176.600 0.107 0.000 0.975 51 K CA -0.490 55.869 56.287 0.120 0.000 0.865 51 K CB 1.692 34.276 32.500 0.140 0.000 1.087 51 K HN 0.536 nan 8.250 nan 0.000 0.446 52 Q N 3.482 123.346 119.800 0.107 0.000 2.304 52 Q HA 0.284 4.625 4.340 0.002 0.000 0.270 52 Q C -1.299 174.753 176.000 0.087 0.000 1.035 52 Q CA -0.764 55.093 55.803 0.090 0.000 0.781 52 Q CB 1.345 30.136 28.738 0.088 0.000 1.261 52 Q HN 0.559 nan 8.270 nan 0.000 0.444 53 N N 3.012 121.751 118.700 0.066 0.000 2.492 53 N HA 0.203 4.944 4.740 0.002 0.000 0.289 53 N C -0.762 174.764 175.510 0.026 0.000 1.133 53 N CA -0.368 52.716 53.050 0.056 0.000 0.961 53 N CB 0.919 39.430 38.487 0.039 0.000 1.186 53 N HN 0.823 nan 8.380 nan 0.000 0.493 54 N N 1.172 119.878 118.700 0.010 0.000 2.608 54 N HA -0.167 4.574 4.740 0.002 0.000 0.273 54 N C -1.206 174.305 175.510 0.001 0.000 1.133 54 N CA 0.210 53.236 53.050 -0.041 0.000 0.726 54 N CB -0.866 37.551 38.487 -0.117 0.000 0.890 54 N HN 0.396 nan 8.380 nan 0.000 0.548 55 I N 1.723 122.312 120.570 0.033 0.000 2.396 55 I HA 0.182 4.353 4.170 0.002 0.000 0.289 55 I C 1.460 177.604 176.117 0.044 0.000 1.056 55 I CA 0.263 61.582 61.300 0.032 0.000 1.365 55 I CB 0.264 38.282 38.000 0.030 0.000 1.407 55 I HN 0.544 nan 8.210 nan 0.000 0.509 56 T N 2.635 117.209 114.554 0.033 0.000 3.697 56 T HA 0.770 5.121 4.350 0.002 0.000 0.260 56 T C -0.294 174.423 174.700 0.028 0.000 0.998 56 T CA -0.498 61.628 62.100 0.043 0.000 1.128 56 T CB 0.027 68.922 68.868 0.047 0.000 1.082 56 T HN 0.720 nan 8.240 nan 0.000 0.541 57 A N 0.610 123.442 122.820 0.020 0.000 2.574 57 A HA 0.711 5.032 4.320 0.002 0.000 0.297 57 A C -0.434 177.152 177.584 0.004 0.000 1.062 57 A CA -0.737 51.307 52.037 0.012 0.000 0.686 57 A CB 1.260 20.265 19.000 0.007 0.000 1.285 57 A HN 0.161 nan 8.150 nan 0.000 0.403 58 E N 1.928 122.130 120.200 0.004 0.000 2.325 58 E HA 0.076 4.427 4.350 0.002 0.000 0.295 58 E C 0.411 177.005 176.600 -0.011 0.000 1.461 58 E CA -0.337 56.063 56.400 0.000 0.000 1.698 58 E CB -0.082 29.622 29.700 0.007 0.000 1.496 58 E HN 0.661 nan 8.360 nan 0.000 0.474 59 I N 1.428 121.985 120.570 -0.022 0.000 3.183 59 I HA -0.366 3.805 4.170 0.002 0.000 0.256 59 I C 0.854 176.949 176.117 -0.036 0.000 1.021 59 I CA 0.847 62.126 61.300 -0.036 0.000 2.322 59 I CB 0.492 38.454 38.000 -0.063 0.000 0.945 59 I HN 0.187 nan 8.210 nan 0.000 0.381 60 K N 4.456 124.839 120.400 -0.028 0.000 2.044 60 K HA 0.007 4.328 4.320 0.002 0.000 0.204 60 K C 0.994 177.574 176.600 -0.033 0.000 1.045 60 K CA 1.073 57.344 56.287 -0.025 0.000 0.951 60 K CB 0.016 32.506 32.500 -0.017 0.000 0.738 60 K HN 0.717 nan 8.250 nan 0.000 0.443 61 S N -0.459 115.221 115.700 -0.033 0.000 2.681 61 S HA 0.108 4.579 4.470 0.002 0.000 0.299 61 S C 0.670 175.243 174.600 -0.045 0.000 1.113 61 S CA -0.577 57.602 58.200 -0.035 0.000 1.013 61 S CB 1.781 64.968 63.200 -0.022 0.000 1.076 61 S HN 0.093 nan 8.310 nan 0.000 0.534 62 T N 1.052 115.581 114.554 -0.041 0.000 3.129 62 T HA 0.128 4.479 4.350 0.002 0.000 0.251 62 T C 0.094 174.809 174.700 0.024 0.000 1.117 62 T CA 0.561 62.630 62.100 -0.051 0.000 1.034 62 T CB -0.550 68.287 68.868 -0.052 0.000 0.968 62 T HN 0.589 nan 8.240 nan 0.000 0.526 63 D N 0.532 120.959 120.400 0.046 0.000 2.354 63 D HA 0.069 4.710 4.640 0.002 0.000 0.209 63 D C 1.744 178.085 176.300 0.069 0.000 1.015 63 D CA 0.255 54.322 54.000 0.113 0.000 0.867 63 D CB -0.044 40.772 40.800 0.026 0.000 0.933 63 D HN 0.454 nan 8.370 nan 0.000 0.520 64 E N 0.127 120.330 120.200 0.005 0.000 2.268 64 E HA -0.016 4.335 4.350 0.002 0.000 0.195 64 E C 1.413 177.988 176.600 -0.043 0.000 0.995 64 E CA 0.451 56.842 56.400 -0.015 0.000 0.836 64 E CB 0.062 29.742 29.700 -0.033 0.000 0.763 64 E HN 0.246 nan 8.360 nan 0.000 0.491 65 L N 0.163 121.329 121.223 -0.096 0.000 2.592 65 L HA 0.047 4.388 4.340 0.002 0.000 0.227 65 L C 0.446 177.080 176.870 -0.394 0.000 1.127 65 L CA -0.037 54.685 54.840 -0.196 0.000 0.884 65 L CB 0.083 41.944 42.059 -0.330 0.000 1.065 65 L HN 0.090 nan 8.230 nan 0.000 0.457 66 H N 2.188 121.106 119.070 -0.253 0.000 3.014 66 H HA 0.241 4.798 4.556 0.002 0.000 0.266 66 H C 0.004 175.225 175.328 -0.179 0.000 1.455 66 H CA -0.268 55.587 56.048 -0.322 0.000 1.402 66 H CB 0.202 29.900 29.762 -0.108 0.000 1.626 66 H HN 0.133 nan 8.280 nan 0.000 0.520 67 L N 2.740 123.850 121.223 -0.188 0.000 2.513 67 L HA -0.030 4.310 4.340 0.002 0.000 0.272 67 L C 1.490 178.453 176.870 0.154 0.000 1.187 67 L CA 0.249 55.118 54.840 0.048 0.000 0.895 67 L CB 0.709 42.834 42.059 0.110 0.000 1.147 67 L HN 0.517 nan 8.230 nan 0.000 0.483 68 E N 1.811 122.079 120.200 0.113 0.000 2.274 68 E HA -0.015 4.336 4.350 0.002 0.000 0.194 68 E C 0.017 176.682 176.600 0.107 0.000 0.996 68 E CA 0.634 57.100 56.400 0.110 0.000 0.840 68 E CB 0.243 29.988 29.700 0.075 0.000 0.772 68 E HN 0.565 nan 8.360 nan 0.000 0.491 69 N N -1.031 117.732 118.700 0.106 0.000 2.591 69 N HA 0.326 5.066 4.740 0.002 0.000 0.263 69 N C -0.894 174.676 175.510 0.100 0.000 1.308 69 N CA -0.329 52.777 53.050 0.093 0.000 0.837 69 N CB 1.992 40.520 38.487 0.069 0.000 1.548 69 N HN 0.050 nan 8.380 nan 0.000 0.493 70 G N -0.550 108.306 108.800 0.093 0.000 2.489 70 G HA2 0.380 4.341 3.960 0.002 0.000 0.327 70 G HA3 0.380 4.341 3.960 0.002 0.000 0.327 70 G C -0.687 174.260 174.900 0.078 0.000 1.189 70 G CA -0.372 44.786 45.100 0.096 0.000 0.962 70 G HN 0.510 nan 8.290 nan 0.000 0.486 71 E N 0.181 120.429 120.200 0.080 0.000 2.480 71 E HA 0.219 4.570 4.350 0.002 0.000 0.258 71 E C 1.597 178.234 176.600 0.061 0.000 0.984 71 E CA 0.303 56.743 56.400 0.067 0.000 0.930 71 E CB 0.743 30.488 29.700 0.074 0.000 0.936 71 E HN 0.498 nan 8.360 nan 0.000 0.466 72 A N 5.476 128.324 122.820 0.046 0.000 2.032 72 A HA -0.164 4.157 4.320 0.002 0.000 0.221 72 A C 0.929 178.531 177.584 0.029 0.000 1.165 72 A CA 0.924 52.982 52.037 0.035 0.000 0.645 72 A CB -0.469 18.546 19.000 0.026 0.000 0.807 72 A HN 0.633 nan 8.150 nan 0.000 0.453 73 L N -0.075 121.168 121.223 0.032 0.000 2.456 73 L HA 0.060 4.401 4.340 0.002 0.000 0.266 73 L C 0.697 177.572 176.870 0.007 0.000 1.258 73 L CA -0.347 54.505 54.840 0.020 0.000 0.823 73 L CB 0.099 42.175 42.059 0.029 0.000 1.100 73 L HN 0.313 nan 8.230 nan 0.000 0.531 74 E N 0.203 120.392 120.200 -0.018 0.000 2.322 74 E HA 0.185 4.536 4.350 0.002 0.000 0.257 74 E C 1.260 177.809 176.600 -0.085 0.000 1.155 74 E CA -0.471 55.890 56.400 -0.066 0.000 0.936 74 E CB 0.779 30.432 29.700 -0.079 0.000 1.130 74 E HN 0.429 nan 8.360 nan 0.000 0.465 75 I N 0.569 121.014 120.570 -0.208 0.000 2.145 75 I HA -0.372 3.799 4.170 0.002 0.000 0.244 75 I C 2.543 178.595 176.117 -0.109 0.000 1.075 75 I CA 1.885 63.005 61.300 -0.299 0.000 1.332 75 I CB -0.440 37.170 38.000 -0.651 0.000 1.033 75 I HN 0.422 nan 8.210 nan 0.000 0.410 76 S N 0.234 115.880 115.700 -0.091 0.000 2.356 76 S HA -0.261 4.209 4.470 0.002 0.000 0.223 76 S C 2.021 176.636 174.600 0.025 0.000 1.032 76 S CA 1.667 59.853 58.200 -0.023 0.000 1.005 76 S CB -0.198 62.981 63.200 -0.036 0.000 0.867 76 S HN 0.470 nan 8.310 nan 0.000 0.449 77 Q N 0.424 120.234 119.800 0.017 0.000 2.079 77 Q HA 0.086 4.427 4.340 0.002 0.000 0.200 77 Q C 2.260 178.307 176.000 0.079 0.000 0.974 77 Q CA 1.575 57.401 55.803 0.038 0.000 0.840 77 Q CB -0.323 28.429 28.738 0.023 0.000 0.898 77 Q HN 0.533 nan 8.270 nan 0.000 0.430 78 L N 0.023 121.306 121.223 0.099 0.000 2.265 78 L HA -0.155 4.186 4.340 0.002 0.000 0.215 78 L C 1.793 178.816 176.870 0.255 0.000 1.117 78 L CA 0.824 55.767 54.840 0.171 0.000 0.782 78 L CB -0.207 41.971 42.059 0.198 0.000 0.914 78 L HN 0.290 nan 8.230 nan 0.000 0.441 79 L N -1.447 119.917 121.223 0.236 0.000 2.575 79 L HA 0.049 4.389 4.340 0.002 0.000 0.228 79 L C 2.111 179.155 176.870 0.289 0.000 1.075 79 L CA 0.153 55.172 54.840 0.299 0.000 0.867 79 L CB 0.043 42.275 42.059 0.289 0.000 1.097 79 L HN 0.080 nan 8.230 nan 0.000 0.485 80 K N 0.425 120.928 120.400 0.172 0.000 2.400 80 K HA 0.149 4.470 4.320 0.002 0.000 0.194 80 K C -0.162 176.453 176.600 0.026 0.000 1.033 80 K CA 0.460 56.811 56.287 0.107 0.000 1.021 80 K CB 0.564 33.107 32.500 0.073 0.000 0.808 80 K HN 0.272 nan 8.250 nan 0.000 0.505 81 E N 0.705 120.902 120.200 -0.005 0.000 2.275 81 E HA 0.099 4.450 4.350 0.002 0.000 0.270 81 E C -1.000 175.408 176.600 -0.320 0.000 0.882 81 E CA -0.433 55.872 56.400 -0.158 0.000 0.758 81 E CB 2.101 31.756 29.700 -0.075 0.000 1.195 81 E HN 0.034 nan 8.360 nan 0.000 0.419 82 S N 1.002 116.293 115.700 -0.682 0.000 2.624 82 S HA 0.085 4.556 4.470 0.002 0.000 0.263 82 S C 1.423 175.908 174.600 -0.192 0.000 1.287 82 S CA 0.130 57.902 58.200 -0.715 0.000 0.990 82 S CB 1.342 64.034 63.200 -0.846 0.000 0.950 82 S HN 0.602 nan 8.310 nan 0.000 0.561 83 S N 1.138 116.809 115.700 -0.048 0.000 2.387 83 S HA -0.193 4.278 4.470 0.002 0.000 0.230 83 S C 1.965 176.542 174.600 -0.038 0.000 1.035 83 S CA 1.515 59.704 58.200 -0.019 0.000 1.014 83 S CB -1.572 61.622 63.200 -0.011 0.000 0.836 83 S HN 1.285 nan 8.310 nan 0.000 0.466 84 S N 0.636 116.319 115.700 -0.028 0.000 2.555 84 S HA 0.360 4.831 4.470 0.002 0.000 0.230 84 S C 1.724 176.312 174.600 -0.021 0.000 0.978 84 S CA 0.947 59.153 58.200 0.010 0.000 0.934 84 S CB -0.713 62.547 63.200 0.100 0.000 0.766 84 S HN 1.516 nan 8.310 nan 0.000 0.533 85 G N 0.940 109.702 108.800 -0.064 0.000 2.345 85 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 85 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 85 G C 0.063 174.919 174.900 -0.074 0.000 1.058 85 G CA -0.020 45.046 45.100 -0.058 0.000 0.632 85 G HN 0.893 nan 8.290 nan 0.000 0.508 86 Q N 2.205 121.959 119.800 -0.076 0.000 2.382 86 Q HA 0.608 4.949 4.340 0.002 0.000 0.229 86 Q C -2.324 173.588 176.000 -0.147 0.000 1.006 86 Q CA -1.464 54.293 55.803 -0.077 0.000 0.916 86 Q CB 0.604 29.318 28.738 -0.041 0.000 1.235 86 Q HN 0.361 nan 8.270 nan 0.000 0.512 87 P HA -0.091 nan 4.420 nan 0.000 0.270 87 P C -1.070 176.149 177.300 -0.134 0.000 1.223 87 P CA 0.102 63.133 63.100 -0.114 0.000 0.785 87 P CB 0.275 31.967 31.700 -0.012 0.000 0.923 88 Y N 0.547 120.844 120.300 -0.006 0.000 2.610 88 Y HA -0.072 4.479 4.550 0.001 0.000 0.332 88 Y C 2.079 177.947 175.900 -0.052 0.000 1.201 88 Y CA 0.379 58.465 58.100 -0.023 0.000 1.465 88 Y CB -0.091 38.340 38.460 -0.049 0.000 1.283 88 Y HN 0.394 nan 8.280 nan 0.000 0.563 89 D N 2.259 122.753 120.400 0.157 0.000 2.144 89 D HA -0.023 4.617 4.640 0.002 0.000 0.199 89 D C 0.220 176.513 176.300 -0.011 0.000 0.984 89 D CA 1.348 55.389 54.000 0.069 0.000 0.834 89 D CB 0.219 41.078 40.800 0.100 0.000 0.955 89 D HN 0.502 nan 8.370 nan 0.000 0.465 90 A N 0.158 122.968 122.820 -0.015 0.000 2.547 90 A HA 0.443 4.764 4.320 0.002 0.000 0.298 90 A C -1.169 176.283 177.584 -0.220 0.000 1.062 90 A CA -0.647 51.301 52.037 -0.147 0.000 0.748 90 A CB 1.392 20.292 19.000 -0.166 0.000 1.288 90 A HN -0.089 nan 8.150 nan 0.000 0.396 91 V N 2.175 121.904 119.914 -0.308 0.000 2.435 91 V HA 0.598 4.719 4.120 0.002 0.000 0.290 91 V C -0.954 174.995 176.094 -0.242 0.000 1.030 91 V CA -0.388 61.682 62.300 -0.384 0.000 0.881 91 V CB 1.467 32.908 31.823 -0.637 0.000 0.983 91 V HN 0.783 nan 8.190 nan 0.000 0.445 92 F N 7.833 127.628 119.950 -0.260 0.000 2.366 92 F HA 0.575 5.103 4.527 0.002 0.000 0.366 92 F C -2.335 173.402 175.800 -0.105 0.000 1.096 92 F CA -3.171 54.721 58.000 -0.179 0.000 1.060 92 F CB 1.911 40.797 39.000 -0.190 0.000 1.282 92 F HN 0.303 nan 8.300 nan 0.000 0.450 93 P HA 0.212 nan 4.420 nan 0.000 0.287 93 P C -0.071 177.344 177.300 0.191 0.000 1.307 93 P CA 0.018 63.253 63.100 0.225 0.000 0.777 93 P CB 1.215 33.071 31.700 0.261 0.000 0.883 94 L N 4.573 125.862 121.223 0.110 0.000 2.928 94 L HA 0.309 4.650 4.340 0.002 0.000 0.246 94 L C 0.474 177.362 176.870 0.031 0.000 1.239 94 L CA -0.104 54.761 54.840 0.042 0.000 1.035 94 L CB -0.112 41.936 42.059 -0.018 0.000 1.360 94 L HN 0.347 nan 8.230 nan 0.000 0.529 95 L N -4.953 116.284 121.223 0.024 0.000 2.482 95 L HA 0.480 4.821 4.340 0.002 0.000 0.269 95 L C 1.069 177.956 176.870 0.028 0.000 0.967 95 L CA -0.808 54.043 54.840 0.020 0.000 0.851 95 L CB 1.191 43.246 42.059 -0.006 0.000 1.242 95 L HN -0.031 nan 8.230 nan 0.000 0.404 96 H N 4.101 123.182 119.070 0.017 0.000 2.266 96 H HA -0.242 4.315 4.556 0.002 0.000 0.274 96 H C 1.169 176.486 175.328 -0.018 0.000 1.140 96 H CA 2.609 58.659 56.048 0.003 0.000 1.186 96 H CB 0.085 29.849 29.762 0.004 0.000 1.412 96 H HN 1.130 nan 8.280 nan 0.000 0.513 97 G N 0.967 109.835 108.800 0.113 0.000 2.740 97 G HA2 -0.097 3.864 3.960 0.002 0.000 0.267 97 G HA3 -0.097 3.864 3.960 0.002 0.000 0.267 97 G C -2.741 172.166 174.900 0.013 0.000 0.971 97 G CA -0.155 44.961 45.100 0.025 0.000 1.288 97 G HN 0.324 nan 8.290 nan 0.000 0.615 98 P HA 0.386 nan 4.420 nan 0.000 0.277 98 P C 0.498 177.787 177.300 -0.017 0.000 1.276 98 P CA -0.211 62.879 63.100 -0.018 0.000 0.788 98 P CB 0.383 32.069 31.700 -0.023 0.000 1.114 99 N N -1.150 117.536 118.700 -0.023 0.000 2.402 99 N HA -0.113 4.628 4.740 0.002 0.000 0.292 99 N C 0.620 176.115 175.510 -0.026 0.000 1.488 99 N CA 1.110 54.147 53.050 -0.021 0.000 0.667 99 N CB -1.354 37.124 38.487 -0.016 0.000 0.954 99 N HN 0.925 nan 8.380 nan 0.000 0.478 100 G N 1.963 110.748 108.800 -0.026 0.000 2.361 100 G HA2 -0.345 3.616 3.960 0.002 0.000 0.294 100 G HA3 -0.345 3.616 3.960 0.002 0.000 0.294 100 G C 0.369 175.250 174.900 -0.032 0.000 1.004 100 G CA 1.137 46.221 45.100 -0.027 0.000 0.870 100 G HN 1.016 nan 8.290 nan 0.000 0.510 101 E N -1.120 119.057 120.200 -0.038 0.000 5.660 101 E HA -0.213 4.138 4.350 0.002 0.000 0.182 101 E C 0.349 176.936 176.600 -0.022 0.000 1.497 101 E CA 1.278 57.653 56.400 -0.041 0.000 2.554 101 E CB -0.678 28.983 29.700 -0.064 0.000 1.999 101 E HN 0.481 nan 8.360 nan 0.000 0.440 102 D N -0.238 120.161 120.400 -0.001 0.000 2.400 102 D HA 0.266 4.907 4.640 0.002 0.000 0.238 102 D C 1.290 177.582 176.300 -0.012 0.000 1.157 102 D CA 1.915 55.925 54.000 0.018 0.000 0.889 102 D CB 0.590 41.428 40.800 0.063 0.000 1.199 102 D HN 0.642 nan 8.370 nan 0.000 0.436 103 G N 1.311 110.097 108.800 -0.023 0.000 2.258 103 G HA2 -0.349 3.612 3.960 0.002 0.000 0.233 103 G HA3 -0.349 3.612 3.960 0.002 0.000 0.233 103 G C 1.175 176.029 174.900 -0.078 0.000 1.006 103 G CA 1.132 46.208 45.100 -0.040 0.000 0.620 103 G HN 0.626 nan 8.290 nan 0.000 0.511 104 T N -0.879 113.625 114.554 -0.084 0.000 2.809 104 T HA 0.230 4.580 4.350 0.002 0.000 0.260 104 T C 2.318 176.903 174.700 -0.193 0.000 1.039 104 T CA 1.397 63.432 62.100 -0.108 0.000 1.141 104 T CB -0.099 68.723 68.868 -0.077 0.000 0.869 104 T HN 0.509 nan 8.240 nan 0.000 0.437 105 I N 0.960 121.390 120.570 -0.233 0.000 2.394 105 I HA -0.180 3.991 4.170 0.002 0.000 0.251 105 I C 2.495 178.143 176.117 -0.781 0.000 1.136 105 I CA 1.337 62.367 61.300 -0.450 0.000 1.425 105 I CB -0.157 37.630 38.000 -0.354 0.000 1.079 105 I HN 0.242 nan 8.210 nan 0.000 0.425 106 Q N 0.659 120.175 119.800 -0.473 0.000 2.030 106 Q HA -0.148 4.193 4.340 0.002 0.000 0.204 106 Q C 2.170 177.960 176.000 -0.350 0.000 0.986 106 Q CA 1.935 57.453 55.803 -0.474 0.000 0.843 106 Q CB -1.162 27.445 28.738 -0.219 0.000 0.904 106 Q HN 0.593 nan 8.270 nan 0.000 0.420 107 G N 0.978 109.648 108.800 -0.216 0.000 2.574 107 G HA2 -0.335 3.626 3.960 0.002 0.000 0.220 107 G HA3 -0.335 3.626 3.960 0.002 0.000 0.220 107 G C 1.389 176.198 174.900 -0.152 0.000 1.173 107 G CA 1.221 46.240 45.100 -0.135 0.000 0.772 107 G HN 0.327 nan 8.290 nan 0.000 0.585 108 L N -0.379 120.686 121.223 -0.264 0.000 1.990 108 L HA -0.073 4.267 4.340 0.002 0.000 0.213 108 L C 2.662 179.459 176.870 -0.122 0.000 1.072 108 L CA 1.945 56.633 54.840 -0.253 0.000 0.755 108 L CB -0.520 41.303 42.059 -0.392 0.000 0.889 108 L HN 0.193 nan 8.230 nan 0.000 0.432 109 F N 0.147 120.019 119.950 -0.129 0.000 2.171 109 F HA -0.157 4.372 4.527 0.002 0.000 0.300 109 F C 2.581 178.375 175.800 -0.009 0.000 1.090 109 F CA 1.112 59.042 58.000 -0.116 0.000 1.293 109 F CB -1.116 37.668 39.000 -0.360 0.000 1.013 109 F HN 0.190 nan 8.300 nan 0.000 0.486 110 E N 0.162 120.459 120.200 0.163 0.000 2.085 110 E HA -0.157 4.194 4.350 0.002 0.000 0.194 110 E C 2.566 179.247 176.600 0.134 0.000 0.994 110 E CA 1.376 57.885 56.400 0.182 0.000 0.801 110 E CB -0.687 29.091 29.700 0.131 0.000 0.743 110 E HN 0.254 nan 8.360 nan 0.000 0.453 111 V N 1.473 121.434 119.914 0.079 0.000 2.379 111 V HA -0.192 3.929 4.120 0.002 0.000 0.245 111 V C 2.324 178.462 176.094 0.074 0.000 1.044 111 V CA 1.192 63.524 62.300 0.054 0.000 1.036 111 V CB -0.342 31.487 31.823 0.010 0.000 0.664 111 V HN 0.213 nan 8.190 nan 0.000 0.453 112 L N -0.140 121.142 121.223 0.098 0.000 2.622 112 L HA 0.045 4.386 4.340 0.002 0.000 0.233 112 L C 1.056 178.012 176.870 0.144 0.000 1.156 112 L CA 0.753 55.661 54.840 0.114 0.000 0.866 112 L CB -0.663 41.479 42.059 0.138 0.000 0.980 112 L HN 0.427 nan 8.230 nan 0.000 0.448 113 D N -0.027 120.480 120.400 0.177 0.000 2.723 113 D HA -0.162 4.479 4.640 0.002 0.000 0.236 113 D C -0.443 176.000 176.300 0.239 0.000 1.138 113 D CA 0.272 54.414 54.000 0.236 0.000 0.676 113 D CB -0.797 40.118 40.800 0.192 0.000 1.069 113 D HN -0.033 nan 8.370 nan 0.000 0.430 114 V N 1.382 121.404 119.914 0.180 0.000 2.439 114 V HA 0.516 4.637 4.120 0.002 0.000 0.282 114 V C -1.692 174.359 176.094 -0.071 0.000 1.039 114 V CA -1.194 61.127 62.300 0.035 0.000 0.913 114 V CB 1.743 33.603 31.823 0.062 0.000 0.983 114 V HN 0.119 nan 8.190 nan 0.000 0.460 115 P HA 0.342 nan 4.420 nan 0.000 0.281 115 P C -1.547 175.620 177.300 -0.221 0.000 1.252 115 P CA -0.011 62.809 63.100 -0.466 0.000 0.778 115 P CB 0.487 31.788 31.700 -0.665 0.000 0.895 116 Y N 0.177 120.306 120.300 -0.285 0.000 2.609 116 Y HA 0.671 5.222 4.550 0.001 0.000 0.342 116 Y C -1.043 174.683 175.900 -0.289 0.000 1.058 116 Y CA -1.702 56.187 58.100 -0.352 0.000 1.055 116 Y CB 0.564 38.783 38.460 -0.401 0.000 1.292 116 Y HN 0.036 nan 8.280 nan 0.000 0.476 117 V N 2.640 122.381 119.914 -0.289 0.000 2.607 117 V HA 0.722 4.843 4.120 0.002 0.000 0.289 117 V C 0.662 176.586 176.094 -0.283 0.000 1.053 117 V CA 0.714 62.720 62.300 -0.490 0.000 0.996 117 V CB 0.328 31.526 31.823 -1.042 0.000 0.995 117 V HN 1.433 nan 8.190 nan 0.000 0.476 118 G N 4.654 113.285 108.800 -0.280 0.000 2.526 118 G HA2 -0.166 3.795 3.960 0.002 0.000 0.250 118 G HA3 -0.166 3.795 3.960 0.002 0.000 0.250 118 G C -0.442 174.425 174.900 -0.055 0.000 1.289 118 G CA -0.625 44.383 45.100 -0.153 0.000 0.947 118 G HN 0.651 nan 8.290 nan 0.000 0.517 119 N N 0.536 119.233 118.700 -0.004 0.000 2.415 119 N HA 0.415 5.156 4.740 0.002 0.000 0.248 119 N C 1.033 176.638 175.510 0.158 0.000 1.271 119 N CA 0.856 53.913 53.050 0.012 0.000 0.913 119 N CB 0.752 39.222 38.487 -0.028 0.000 1.129 119 N HN 1.043 nan 8.380 nan 0.000 0.444 120 G N -0.466 108.397 108.800 0.105 0.000 2.543 120 G HA2 0.274 4.235 3.960 0.002 0.000 0.290 120 G HA3 0.274 4.235 3.960 0.002 0.000 0.290 120 G C 1.261 176.225 174.900 0.106 0.000 1.310 120 G CA -0.581 44.632 45.100 0.187 0.000 1.025 120 G HN 0.284 nan 8.290 nan 0.000 0.502 121 V N 0.002 119.970 119.914 0.091 0.000 2.219 121 V HA -0.170 3.950 4.120 0.002 0.000 0.248 121 V C 2.769 178.865 176.094 0.003 0.000 1.053 121 V CA 2.028 64.344 62.300 0.027 0.000 1.009 121 V CB -0.750 31.085 31.823 0.019 0.000 0.636 121 V HN 0.499 nan 8.190 nan 0.000 0.445 122 L N -0.027 121.196 121.223 -0.001 0.000 2.012 122 L HA -0.127 4.214 4.340 0.002 0.000 0.210 122 L C 2.467 179.314 176.870 -0.038 0.000 1.073 122 L CA 2.274 57.100 54.840 -0.023 0.000 0.748 122 L CB -1.027 41.016 42.059 -0.025 0.000 0.891 122 L HN 0.307 nan 8.230 nan 0.000 0.431 123 S N -0.408 115.267 115.700 -0.043 0.000 2.368 123 S HA -0.069 4.402 4.470 0.002 0.000 0.224 123 S C 2.064 176.633 174.600 -0.051 0.000 1.029 123 S CA 1.010 59.169 58.200 -0.068 0.000 0.988 123 S CB -0.448 62.689 63.200 -0.104 0.000 0.838 123 S HN 0.677 nan 8.310 nan 0.000 0.462 124 A N 1.470 124.275 122.820 -0.024 0.000 1.902 124 A HA 0.109 4.430 4.320 0.002 0.000 0.217 124 A C 2.320 179.892 177.584 -0.021 0.000 1.181 124 A CA 1.699 53.729 52.037 -0.013 0.000 0.623 124 A CB -1.016 17.989 19.000 0.008 0.000 0.818 124 A HN 0.509 nan 8.150 nan 0.000 0.443 125 A N -0.461 122.342 122.820 -0.028 0.000 1.902 125 A HA -0.060 4.261 4.320 0.002 0.000 0.217 125 A C 2.429 179.983 177.584 -0.050 0.000 1.181 125 A CA 2.044 54.060 52.037 -0.035 0.000 0.623 125 A CB -0.834 18.146 19.000 -0.034 0.000 0.818 125 A HN 0.461 nan 8.150 nan 0.000 0.443 126 S N 0.500 116.161 115.700 -0.064 0.000 2.382 126 S HA -0.093 4.378 4.470 0.002 0.000 0.228 126 S C 1.963 176.493 174.600 -0.117 0.000 1.027 126 S CA 1.451 59.594 58.200 -0.095 0.000 0.991 126 S CB -0.237 62.898 63.200 -0.109 0.000 0.823 126 S HN 0.633 nan 8.310 nan 0.000 0.469 127 S N 0.975 116.621 115.700 -0.090 0.000 2.603 127 S HA 0.239 4.710 4.470 0.002 0.000 0.220 127 S C 1.354 175.919 174.600 -0.059 0.000 0.967 127 S CA 0.422 58.573 58.200 -0.082 0.000 0.920 127 S CB -0.073 63.103 63.200 -0.039 0.000 0.773 127 S HN 0.376 nan 8.310 nan 0.000 0.529 128 M N 0.894 120.462 119.600 -0.053 0.000 2.414 128 M HA 0.184 4.665 4.480 0.002 0.000 0.251 128 M C 0.210 176.475 176.300 -0.059 0.000 1.116 128 M CA 0.538 55.813 55.300 -0.043 0.000 1.056 128 M CB -0.031 32.552 32.600 -0.028 0.000 1.388 128 M HN 0.110 nan 8.290 nan 0.000 0.487 129 D N 1.577 121.932 120.400 -0.076 0.000 2.428 129 D HA 0.107 4.748 4.640 0.002 0.000 0.221 129 D C 0.627 176.858 176.300 -0.116 0.000 1.123 129 D CA 0.022 53.974 54.000 -0.080 0.000 0.869 129 D CB 1.070 41.828 40.800 -0.071 0.000 1.032 129 D HN -0.137 nan 8.370 nan 0.000 0.506 130 K N 2.833 123.166 120.400 -0.112 0.000 2.147 130 K HA -0.135 4.186 4.320 0.002 0.000 0.205 130 K C 1.652 178.141 176.600 -0.185 0.000 1.049 130 K CA 0.440 56.637 56.287 -0.150 0.000 0.936 130 K CB -0.222 32.203 32.500 -0.126 0.000 0.722 130 K HN 0.397 nan 8.250 nan 0.000 0.446 131 L N 0.411 121.555 121.223 -0.132 0.000 2.072 131 L HA -0.074 4.267 4.340 0.002 0.000 0.205 131 L C 1.955 178.760 176.870 -0.109 0.000 1.079 131 L CA 1.278 56.054 54.840 -0.105 0.000 0.752 131 L CB -0.327 41.718 42.059 -0.023 0.000 0.906 131 L HN -0.133 nan 8.230 nan 0.000 0.436 132 V N -0.347 119.499 119.914 -0.113 0.000 2.307 132 V HA -0.311 3.810 4.120 0.002 0.000 0.245 132 V C 2.619 178.581 176.094 -0.220 0.000 1.045 132 V CA 2.036 64.263 62.300 -0.121 0.000 1.024 132 V CB -0.565 31.198 31.823 -0.099 0.000 0.651 132 V HN 0.577 nan 8.190 nan 0.000 0.449 133 M N -0.088 119.327 119.600 -0.308 0.000 2.088 133 M HA -0.320 4.161 4.480 0.002 0.000 0.256 133 M C 2.344 178.198 176.300 -0.743 0.000 1.071 133 M CA 2.169 57.121 55.300 -0.580 0.000 1.097 133 M CB -0.300 31.980 32.600 -0.532 0.000 1.315 133 M HN 0.201 nan 8.290 nan 0.000 0.406 134 K N -0.407 119.714 120.400 -0.465 0.000 2.103 134 K HA -0.220 4.101 4.320 0.002 0.000 0.207 134 K C 1.945 178.494 176.600 -0.086 0.000 1.048 134 K CA 1.917 58.021 56.287 -0.306 0.000 0.930 134 K CB -0.178 32.032 32.500 -0.484 0.000 0.716 134 K HN 0.568 nan 8.250 nan 0.000 0.444 135 Q N 0.436 120.199 119.800 -0.063 0.000 2.119 135 Q HA -0.064 4.277 4.340 0.002 0.000 0.201 135 Q C 2.050 178.074 176.000 0.039 0.000 0.972 135 Q CA 0.996 56.827 55.803 0.046 0.000 0.847 135 Q CB 0.039 28.801 28.738 0.039 0.000 0.903 135 Q HN 0.273 nan 8.270 nan 0.000 0.433 136 L N -0.786 120.394 121.223 -0.070 0.000 2.109 136 L HA -0.090 4.251 4.340 0.002 0.000 0.207 136 L C 2.001 178.964 176.870 0.155 0.000 1.086 136 L CA 0.990 55.822 54.840 -0.014 0.000 0.760 136 L CB -0.365 41.624 42.059 -0.117 0.000 0.910 136 L HN 0.254 nan 8.230 nan 0.000 0.437 137 F N 0.243 120.227 119.950 0.056 0.000 2.216 137 F HA -0.213 4.316 4.527 0.003 0.000 0.300 137 F C 2.703 178.568 175.800 0.108 0.000 1.085 137 F CA 0.880 58.920 58.000 0.067 0.000 1.326 137 F CB -0.070 38.948 39.000 0.030 0.000 1.027 137 F HN 0.205 nan 8.300 nan 0.000 0.497 138 E N 0.249 120.626 120.200 0.296 0.000 2.046 138 E HA -0.281 4.070 4.350 0.002 0.000 0.190 138 E C 1.976 178.704 176.600 0.214 0.000 0.982 138 E CA 1.285 57.831 56.400 0.244 0.000 0.800 138 E CB -0.311 29.534 29.700 0.241 0.000 0.756 138 E HN 0.497 nan 8.360 nan 0.000 0.449 139 H N 0.104 119.245 119.070 0.119 0.000 2.387 139 H HA -0.095 4.462 4.556 0.002 0.000 0.299 139 H C 2.106 177.492 175.328 0.096 0.000 1.099 139 H CA 2.044 58.147 56.048 0.092 0.000 1.315 139 H CB 0.088 29.893 29.762 0.072 0.000 1.380 139 H HN -0.023 nan 8.280 nan 0.000 0.513 140 R N -0.394 120.261 120.500 0.259 0.000 2.276 140 R HA 0.064 4.405 4.340 0.002 0.000 0.203 140 R C 1.056 177.421 176.300 0.109 0.000 1.017 140 R CA 0.953 57.167 56.100 0.191 0.000 1.010 140 R CB 0.178 30.613 30.300 0.225 0.000 0.900 140 R HN 0.554 nan 8.270 nan 0.000 0.469 141 G N -0.738 108.123 108.800 0.102 0.000 2.148 141 G HA2 -0.197 3.763 3.960 0.002 0.000 0.203 141 G HA3 -0.197 3.763 3.960 0.002 0.000 0.203 141 G C -0.246 174.706 174.900 0.087 0.000 0.993 141 G CA -0.067 45.076 45.100 0.072 0.000 0.661 141 G HN 0.171 nan 8.290 nan 0.000 0.518 142 L N 1.895 123.188 121.223 0.116 0.000 2.375 142 L HA 0.485 4.826 4.340 0.002 0.000 0.271 142 L C -1.412 175.537 176.870 0.132 0.000 1.107 142 L CA -2.117 52.782 54.840 0.098 0.000 0.806 142 L CB 0.889 42.971 42.059 0.038 0.000 1.146 142 L HN -0.032 nan 8.230 nan 0.000 0.447 143 P HA 0.176 nan 4.420 nan 0.000 0.276 143 P C -1.424 176.061 177.300 0.310 0.000 1.230 143 P CA -0.339 62.873 63.100 0.186 0.000 0.776 143 P CB 0.940 32.682 31.700 0.070 0.000 0.888 144 Q N 1.266 121.296 119.800 0.383 0.000 2.397 144 Q HA 0.447 4.788 4.340 0.002 0.000 0.275 144 Q C -0.326 175.866 176.000 0.320 0.000 1.090 144 Q CA -1.126 54.906 55.803 0.381 0.000 0.809 144 Q CB 2.149 31.072 28.738 0.308 0.000 1.362 144 Q HN 0.364 nan 8.270 nan 0.000 0.431 145 L N 2.737 124.012 121.223 0.088 0.000 2.514 145 L HA 0.094 4.435 4.340 0.002 0.000 0.280 145 L C -2.011 174.928 176.870 0.116 0.000 1.223 145 L CA -1.301 53.466 54.840 -0.122 0.000 0.864 145 L CB -0.236 41.730 42.059 -0.155 0.000 1.118 145 L HN 0.295 nan 8.230 nan 0.000 0.494 146 P HA -0.012 nan 4.420 nan 0.000 0.264 146 P C -1.442 175.963 177.300 0.175 0.000 1.179 146 P CA 0.510 63.663 63.100 0.088 0.000 0.763 146 P CB 0.244 31.956 31.700 0.020 0.000 0.806 147 Y N 0.922 121.242 120.300 0.033 0.000 2.641 147 Y HA 0.732 5.282 4.550 0.001 0.000 0.333 147 Y C -2.100 173.836 175.900 0.060 0.000 1.174 147 Y CA -1.407 56.719 58.100 0.044 0.000 1.057 147 Y CB 0.735 39.225 38.460 0.049 0.000 1.322 147 Y HN 0.057 nan 8.280 nan 0.000 0.457 148 I N 2.956 123.598 120.570 0.120 0.000 2.533 148 I HA 0.602 4.773 4.170 0.002 0.000 0.290 148 I C -0.619 175.675 176.117 0.294 0.000 1.056 148 I CA -0.673 60.686 61.300 0.098 0.000 1.057 148 I CB 2.212 40.298 38.000 0.143 0.000 1.240 148 I HN 0.821 nan 8.210 nan 0.000 0.423 149 S N 6.180 122.052 115.700 0.287 0.000 2.578 149 S HA 0.969 5.440 4.470 0.002 0.000 0.301 149 S C -0.799 174.003 174.600 0.337 0.000 1.091 149 S CA -0.452 57.882 58.200 0.222 0.000 1.032 149 S CB 1.749 65.091 63.200 0.238 0.000 1.064 149 S HN 0.449 nan 8.310 nan 0.000 0.508 150 F N -1.090 118.961 119.950 0.169 0.000 2.719 150 F HA 0.612 5.139 4.527 -0.000 0.000 0.309 150 F C -1.661 174.282 175.800 0.239 0.000 1.138 150 F CA -1.571 56.547 58.000 0.198 0.000 0.943 150 F CB 0.515 39.660 39.000 0.242 0.000 1.304 150 F HN 0.544 nan 8.300 nan 0.000 0.445 151 L N 2.808 124.270 121.223 0.399 0.000 2.418 151 L HA 0.476 4.817 4.340 0.002 0.000 0.265 151 L C 1.913 179.004 176.870 0.368 0.000 1.143 151 L CA -0.741 54.278 54.840 0.299 0.000 0.809 151 L CB 0.876 43.040 42.059 0.176 0.000 1.124 151 L HN 0.885 nan 8.230 nan 0.000 0.456 152 R N 0.848 121.402 120.500 0.090 0.000 2.119 152 R HA -0.215 4.126 4.340 0.002 0.000 0.246 152 R C 2.220 178.442 176.300 -0.131 0.000 1.146 152 R CA 2.146 57.984 56.100 -0.436 0.000 0.962 152 R CB -0.130 29.775 30.300 -0.658 0.000 0.863 152 R HN 0.915 nan 8.270 nan 0.000 0.442 153 S N 0.087 115.766 115.700 -0.035 0.000 2.406 153 S HA -0.109 4.362 4.470 0.002 0.000 0.228 153 S C 1.562 176.154 174.600 -0.014 0.000 1.020 153 S CA 1.059 59.236 58.200 -0.037 0.000 0.965 153 S CB -0.129 63.055 63.200 -0.027 0.000 0.798 153 S HN 0.508 nan 8.310 nan 0.000 0.488 154 E N -0.068 120.194 120.200 0.103 0.000 2.106 154 E HA -0.141 4.210 4.350 0.002 0.000 0.192 154 E C 1.834 178.499 176.600 0.108 0.000 0.984 154 E CA 1.201 57.688 56.400 0.145 0.000 0.806 154 E CB -0.447 29.425 29.700 0.287 0.000 0.750 154 E HN 0.682 nan 8.360 nan 0.000 0.458 155 Y N 2.975 123.325 120.300 0.084 0.000 2.242 155 Y HA -0.168 4.382 4.550 0.001 0.000 0.291 155 Y C 2.344 178.224 175.900 -0.034 0.000 1.137 155 Y CA 1.848 59.971 58.100 0.039 0.000 1.181 155 Y CB 0.095 38.742 38.460 0.311 0.000 0.989 155 Y HN 0.072 nan 8.280 nan 0.000 0.527 156 E N -0.471 119.698 120.200 -0.052 0.000 2.150 156 E HA -0.184 4.167 4.350 0.002 0.000 0.193 156 E C 1.900 178.354 176.600 -0.244 0.000 0.985 156 E CA 1.238 57.552 56.400 -0.142 0.000 0.814 156 E CB -0.359 29.283 29.700 -0.096 0.000 0.752 156 E HN 0.410 nan 8.360 nan 0.000 0.466 157 K N -0.247 119.949 120.400 -0.339 0.000 2.116 157 K HA -0.032 4.289 4.320 0.002 0.000 0.203 157 K C 0.505 176.733 176.600 -0.620 0.000 1.052 157 K CA 1.119 57.041 56.287 -0.608 0.000 0.952 157 K CB 0.155 32.049 32.500 -1.009 0.000 0.729 157 K HN 0.259 nan 8.250 nan 0.000 0.446 158 Y N -0.293 119.906 120.300 -0.169 0.000 2.721 158 Y HA 0.110 4.660 4.550 -0.001 0.000 0.251 158 Y C 1.292 177.029 175.900 -0.271 0.000 1.136 158 Y CA -0.578 57.418 58.100 -0.174 0.000 1.142 158 Y CB 0.535 38.916 38.460 -0.131 0.000 1.212 158 Y HN 0.075 nan 8.280 nan 0.000 0.565 159 E N 0.921 120.916 120.200 -0.342 0.000 2.082 159 E HA -0.406 3.944 4.350 0.002 0.000 0.215 159 E C 1.958 178.466 176.600 -0.153 0.000 1.048 159 E CA 2.423 58.471 56.400 -0.587 0.000 0.869 159 E CB -0.147 29.156 29.700 -0.661 0.000 0.773 159 E HN 0.593 nan 8.360 nan 0.000 0.466 160 H N 0.684 119.671 119.070 -0.139 0.000 2.292 160 H HA -0.170 4.387 4.556 0.002 0.000 0.292 160 H C 1.617 176.919 175.328 -0.044 0.000 1.100 160 H CA 2.660 58.672 56.048 -0.059 0.000 1.238 160 H CB -0.623 29.119 29.762 -0.034 0.000 1.355 160 H HN 0.314 nan 8.280 nan 0.000 0.484 161 N N -0.488 118.116 118.700 -0.160 0.000 2.270 161 N HA -0.006 4.735 4.740 0.002 0.000 0.181 161 N C 2.109 177.516 175.510 -0.171 0.000 1.016 161 N CA 1.287 54.161 53.050 -0.294 0.000 0.870 161 N CB -0.012 38.321 38.487 -0.256 0.000 0.979 161 N HN 0.383 nan 8.380 nan 0.000 0.431 162 I N 0.345 120.843 120.570 -0.121 0.000 2.286 162 I HA -0.169 4.002 4.170 0.002 0.000 0.245 162 I C 1.751 177.854 176.117 -0.022 0.000 1.104 162 I CA 0.833 62.066 61.300 -0.112 0.000 1.397 162 I CB -0.167 37.675 38.000 -0.263 0.000 1.072 162 I HN 0.088 nan 8.210 nan 0.000 0.417 163 L N 0.624 121.870 121.223 0.038 0.000 2.046 163 L HA -0.230 4.111 4.340 0.002 0.000 0.208 163 L C 2.651 179.575 176.870 0.089 0.000 1.077 163 L CA 1.311 56.221 54.840 0.116 0.000 0.747 163 L CB -0.734 41.428 42.059 0.173 0.000 0.896 163 L HN 0.233 nan 8.230 nan 0.000 0.432 164 K N 0.776 121.203 120.400 0.044 0.000 2.015 164 K HA -0.245 4.076 4.320 0.002 0.000 0.216 164 K C 2.175 178.769 176.600 -0.009 0.000 1.052 164 K CA 1.738 58.027 56.287 0.003 0.000 0.937 164 K CB -0.320 32.103 32.500 -0.128 0.000 0.719 164 K HN 0.242 nan 8.250 nan 0.000 0.446 165 L N 1.274 122.475 121.223 -0.038 0.000 2.013 165 L HA -0.209 4.132 4.340 0.002 0.000 0.212 165 L C 2.607 179.467 176.870 -0.018 0.000 1.073 165 L CA 1.540 56.360 54.840 -0.033 0.000 0.753 165 L CB -0.584 41.452 42.059 -0.040 0.000 0.890 165 L HN 0.139 nan 8.230 nan 0.000 0.432 166 V N 0.138 120.053 119.914 0.001 0.000 2.317 166 V HA -0.340 3.781 4.120 0.002 0.000 0.251 166 V C 2.259 178.305 176.094 -0.080 0.000 1.065 166 V CA 2.267 64.550 62.300 -0.028 0.000 1.049 166 V CB -0.766 31.061 31.823 0.006 0.000 0.651 166 V HN 0.508 nan 8.190 nan 0.000 0.450 167 N N 0.011 118.703 118.700 -0.013 0.000 2.250 167 N HA -0.119 4.622 4.740 0.002 0.000 0.181 167 N C 1.397 176.907 175.510 -0.001 0.000 1.017 167 N CA 1.248 54.305 53.050 0.011 0.000 0.866 167 N CB -0.246 38.302 38.487 0.101 0.000 0.985 167 N HN 0.466 nan 8.380 nan 0.000 0.429 168 D N -0.358 120.039 120.400 -0.005 0.000 2.219 168 D HA -0.030 4.611 4.640 0.002 0.000 0.205 168 D C 1.497 177.786 176.300 -0.020 0.000 0.970 168 D CA 1.070 55.065 54.000 -0.010 0.000 0.851 168 D CB 0.241 41.032 40.800 -0.017 0.000 0.943 168 D HN 0.354 nan 8.370 nan 0.000 0.488 169 K N -0.929 119.451 120.400 -0.033 0.000 2.344 169 K HA 0.233 4.554 4.320 0.002 0.000 0.200 169 K C 0.718 177.291 176.600 -0.046 0.000 1.132 169 K CA 0.039 56.304 56.287 -0.036 0.000 0.935 169 K CB 0.999 33.473 32.500 -0.042 0.000 1.089 169 K HN 0.034 nan 8.250 nan 0.000 0.496 170 L N 1.618 122.794 121.223 -0.078 0.000 2.400 170 L HA 0.272 4.613 4.340 0.002 0.000 0.264 170 L C -0.207 176.585 176.870 -0.130 0.000 1.061 170 L CA -0.935 53.841 54.840 -0.107 0.000 0.799 170 L CB 0.588 42.556 42.059 -0.152 0.000 1.240 170 L HN 0.040 nan 8.230 nan 0.000 0.461 171 N N -0.157 118.472 118.700 -0.118 0.000 2.372 171 N HA 0.318 5.059 4.740 0.002 0.000 0.285 171 N C -1.014 174.436 175.510 -0.100 0.000 1.008 171 N CA -0.453 52.552 53.050 -0.074 0.000 0.880 171 N CB 1.395 39.877 38.487 -0.008 0.000 1.239 171 N HN 0.293 nan 8.380 nan 0.000 0.484 172 Y N 1.757 122.062 120.300 0.008 0.000 2.550 172 Y HA 0.111 4.662 4.550 0.002 0.000 0.343 172 Y C -1.156 174.735 175.900 -0.014 0.000 1.245 172 Y CA -0.598 57.497 58.100 -0.009 0.000 1.462 172 Y CB 0.130 38.583 38.460 -0.012 0.000 1.340 172 Y HN 0.361 nan 8.280 nan 0.000 0.604 173 P HA 0.197 nan 4.420 nan 0.000 0.278 173 P C -1.065 176.235 177.300 0.000 0.000 1.238 173 P CA -0.286 62.875 63.100 0.101 0.000 0.794 173 P CB 1.413 33.092 31.700 -0.035 0.000 0.955 174 V N -0.464 119.436 119.914 -0.024 0.000 2.994 174 V HA 0.619 4.740 4.120 0.002 0.000 0.318 174 V C -0.537 175.473 176.094 -0.141 0.000 1.085 174 V CA -0.966 61.310 62.300 -0.038 0.000 0.998 174 V CB 1.169 32.944 31.823 -0.080 0.000 1.063 174 V HN 0.241 nan 8.190 nan 0.000 0.447 175 F N 0.907 120.874 119.950 0.027 0.000 2.436 175 F HA 0.672 5.200 4.527 0.001 0.000 0.340 175 F C 0.154 175.966 175.800 0.020 0.000 1.113 175 F CA -0.643 57.377 58.000 0.033 0.000 1.022 175 F CB 2.045 41.067 39.000 0.036 0.000 1.128 175 F HN 0.338 nan 8.300 nan 0.000 0.466 176 V N 4.355 124.353 119.914 0.140 0.000 2.383 176 V HA 0.376 4.497 4.120 0.002 0.000 0.275 176 V C -0.411 175.714 176.094 0.051 0.000 1.036 176 V CA -0.953 61.379 62.300 0.053 0.000 0.889 176 V CB 1.037 32.853 31.823 -0.012 0.000 0.985 176 V HN 0.621 nan 8.190 nan 0.000 0.459 177 K N 6.042 126.441 120.400 -0.001 0.000 2.376 177 K HA 0.523 4.844 4.320 0.002 0.000 0.257 177 K C -2.893 173.661 176.600 -0.076 0.000 0.939 177 K CA -1.854 54.427 56.287 -0.011 0.000 0.809 177 K CB 2.344 34.845 32.500 0.002 0.000 1.121 177 K HN 0.333 nan 8.250 nan 0.000 0.425 178 P HA -0.009 nan 4.420 nan 0.000 0.272 178 P C -0.021 177.243 177.300 -0.060 0.000 1.223 178 P CA -0.011 63.051 63.100 -0.063 0.000 0.784 178 P CB 0.916 32.619 31.700 0.004 0.000 0.923 179 A N 2.836 125.619 122.820 -0.062 0.000 1.929 179 A HA -0.104 4.217 4.320 0.002 0.000 0.216 179 A C 1.487 179.043 177.584 -0.046 0.000 1.176 179 A CA 1.380 53.382 52.037 -0.060 0.000 0.628 179 A CB -0.648 18.320 19.000 -0.053 0.000 0.816 179 A HN 0.542 nan 8.150 nan 0.000 0.444 180 N N -0.647 118.036 118.700 -0.027 0.000 2.184 180 N HA 0.182 4.923 4.740 0.002 0.000 0.206 180 N C -0.329 175.161 175.510 -0.033 0.000 1.151 180 N CA -0.062 52.972 53.050 -0.027 0.000 0.878 180 N CB 0.597 39.078 38.487 -0.011 0.000 1.014 180 N HN 0.206 nan 8.380 nan 0.000 0.512 181 L N 0.742 121.945 121.223 -0.033 0.000 2.439 181 L HA 0.362 4.703 4.340 0.002 0.000 0.261 181 L C 1.641 178.470 176.870 -0.068 0.000 1.153 181 L CA 0.107 54.912 54.840 -0.057 0.000 0.808 181 L CB 0.394 42.415 42.059 -0.063 0.000 1.126 181 L HN 0.019 nan 8.230 nan 0.000 0.460 182 G N 0.124 108.865 108.800 -0.099 0.000 2.514 182 G HA2 -0.010 3.951 3.960 0.002 0.000 0.245 182 G HA3 -0.010 3.951 3.960 0.002 0.000 0.245 182 G C 0.227 175.097 174.900 -0.050 0.000 1.488 182 G CA -0.252 44.797 45.100 -0.086 0.000 1.063 182 G HN 0.561 nan 8.290 nan 0.000 0.557 183 S N -0.000 115.691 115.700 -0.015 0.000 3.911 183 S HA 0.388 4.859 4.470 0.002 0.000 0.188 183 S C 0.256 174.851 174.600 -0.007 0.000 1.147 183 S CA -0.087 58.119 58.200 0.011 0.000 0.961 183 S CB -1.185 62.047 63.200 0.054 0.000 1.582 183 S HN 0.462 nan 8.310 nan 0.000 0.458 184 S N 0.885 116.564 115.700 -0.035 0.000 2.806 184 S HA 0.684 5.155 4.470 0.002 0.000 0.306 184 S C 0.220 174.772 174.600 -0.080 0.000 1.167 184 S CA -0.383 57.772 58.200 -0.075 0.000 0.847 184 S CB 1.396 64.522 63.200 -0.125 0.000 1.216 184 S HN 0.586 nan 8.310 nan 0.000 0.532 185 V N -0.388 119.435 119.914 -0.152 0.000 3.882 185 V HA 0.828 4.949 4.120 0.002 0.000 0.271 185 V C 1.439 177.439 176.094 -0.156 0.000 1.026 185 V CA 0.494 62.709 62.300 -0.142 0.000 0.841 185 V CB -0.655 31.063 31.823 -0.175 0.000 1.206 185 V HN 1.617 nan 8.190 nan 0.000 0.404 186 G N -0.602 108.150 108.800 -0.079 0.000 2.302 186 G HA2 -0.239 3.722 3.960 0.002 0.000 0.263 186 G HA3 -0.239 3.722 3.960 0.002 0.000 0.263 186 G C 0.203 175.154 174.900 0.086 0.000 0.995 186 G CA 0.563 45.746 45.100 0.137 0.000 0.622 186 G HN 0.850 nan 8.290 nan 0.000 0.538 187 I N 1.381 121.984 120.570 0.055 0.000 2.823 187 I HA 0.485 4.656 4.170 0.002 0.000 0.290 187 I C 0.682 176.866 176.117 0.112 0.000 1.091 187 I CA 0.634 61.989 61.300 0.092 0.000 1.365 187 I CB 1.234 39.301 38.000 0.110 0.000 1.427 187 I HN 0.456 nan 8.210 nan 0.000 0.583 188 S N 2.563 118.353 115.700 0.150 0.000 2.578 188 S HA 0.307 4.778 4.470 0.002 0.000 0.285 188 S C -1.123 173.447 174.600 -0.050 0.000 1.126 188 S CA -1.383 56.865 58.200 0.080 0.000 0.878 188 S CB 1.337 64.554 63.200 0.028 0.000 1.091 188 S HN 0.613 nan 8.310 nan 0.000 0.450 189 K N -0.386 119.854 120.400 -0.266 0.000 2.144 189 K HA 0.773 5.094 4.320 0.002 0.000 0.270 189 K C -0.981 175.459 176.600 -0.267 0.000 1.005 189 K CA -0.591 55.300 56.287 -0.660 0.000 0.932 189 K CB 0.737 32.712 32.500 -0.875 0.000 1.021 189 K HN 0.598 nan 8.250 nan 0.000 0.462 190 C N 2.836 122.017 119.300 -0.199 0.000 2.381 190 C HA 0.301 4.762 4.460 0.002 0.000 0.328 190 C C 0.590 175.606 174.990 0.045 0.000 1.190 190 C CA -0.977 58.021 59.018 -0.034 0.000 1.369 190 C CB 0.380 28.155 27.740 0.059 0.000 2.029 190 C HN 0.914 nan 8.230 nan 0.000 0.448 191 N N 2.436 121.112 118.700 -0.040 0.000 2.463 191 N HA 0.010 4.751 4.740 0.002 0.000 0.181 191 N C 0.209 175.517 175.510 -0.335 0.000 1.078 191 N CA 0.505 53.516 53.050 -0.066 0.000 0.902 191 N CB 0.235 38.678 38.487 -0.075 0.000 0.970 191 N HN 0.900 nan 8.380 nan 0.000 0.451 192 N N -1.311 117.077 118.700 -0.521 0.000 2.927 192 N HA 0.035 4.776 4.740 0.002 0.000 0.248 192 N C 0.007 175.188 175.510 -0.549 0.000 1.443 192 N CA -0.533 52.007 53.050 -0.849 0.000 0.870 192 N CB 1.627 39.871 38.487 -0.405 0.000 1.444 192 N HN -0.251 nan 8.380 nan 0.000 0.519 193 E N 0.243 120.203 120.200 -0.399 0.000 2.204 193 E HA -0.153 4.198 4.350 0.002 0.000 0.195 193 E C 1.695 178.301 176.600 0.010 0.000 0.990 193 E CA 1.543 57.925 56.400 -0.029 0.000 0.821 193 E CB -0.128 29.599 29.700 0.045 0.000 0.750 193 E HN 0.621 nan 8.360 nan 0.000 0.477 194 A N 0.824 123.619 122.820 -0.042 0.000 1.929 194 A HA -0.163 4.157 4.320 0.002 0.000 0.216 194 A C 1.875 179.459 177.584 -0.001 0.000 1.176 194 A CA 1.315 53.346 52.037 -0.011 0.000 0.628 194 A CB -0.277 18.706 19.000 -0.028 0.000 0.816 194 A HN 0.261 nan 8.150 nan 0.000 0.444 195 E N -0.449 119.736 120.200 -0.026 0.000 2.158 195 E HA -0.066 4.285 4.350 0.002 0.000 0.191 195 E C 1.955 178.572 176.600 0.029 0.000 0.982 195 E CA 0.476 56.870 56.400 -0.010 0.000 0.823 195 E CB -0.129 29.548 29.700 -0.038 0.000 0.766 195 E HN 0.510 nan 8.360 nan 0.000 0.468 196 L N 1.631 122.899 121.223 0.075 0.000 2.017 196 L HA -0.200 4.141 4.340 0.002 0.000 0.208 196 L C 2.192 179.121 176.870 0.099 0.000 1.073 196 L CA 1.817 56.735 54.840 0.130 0.000 0.745 196 L CB -0.386 41.831 42.059 0.264 0.000 0.894 196 L HN 0.046 nan 8.230 nan 0.000 0.432 197 K N -0.130 120.336 120.400 0.109 0.000 2.063 197 K HA -0.279 4.042 4.320 0.002 0.000 0.208 197 K C 2.028 178.674 176.600 0.078 0.000 1.048 197 K CA 2.063 58.424 56.287 0.123 0.000 0.928 197 K CB -0.061 32.514 32.500 0.124 0.000 0.713 197 K HN 0.397 nan 8.250 nan 0.000 0.442 198 E N -0.855 119.376 120.200 0.050 0.000 2.072 198 E HA -0.137 4.214 4.350 0.002 0.000 0.191 198 E C 1.915 178.522 176.600 0.012 0.000 0.985 198 E CA 1.178 57.597 56.400 0.032 0.000 0.801 198 E CB -0.146 29.568 29.700 0.023 0.000 0.750 198 E HN 0.454 nan 8.360 nan 0.000 0.452 199 G N 1.697 110.499 108.800 0.005 0.000 2.446 199 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 199 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 199 G C 1.490 176.331 174.900 -0.099 0.000 1.168 199 G CA 0.956 46.043 45.100 -0.022 0.000 0.771 199 G HN 0.194 nan 8.290 nan 0.000 0.551 200 I N 1.180 121.669 120.570 -0.135 0.000 2.091 200 I HA -0.238 3.932 4.170 0.002 0.000 0.240 200 I C 2.578 178.544 176.117 -0.252 0.000 1.046 200 I CA 1.566 62.669 61.300 -0.329 0.000 1.306 200 I CB -1.145 36.666 38.000 -0.316 0.000 1.018 200 I HN 0.210 nan 8.210 nan 0.000 0.404 201 K N 0.190 120.562 120.400 -0.047 0.000 2.009 201 K HA -0.197 4.124 4.320 0.002 0.000 0.210 201 K C 1.993 178.573 176.600 -0.032 0.000 1.049 201 K CA 1.415 57.724 56.287 0.036 0.000 0.929 201 K CB 0.004 32.535 32.500 0.052 0.000 0.714 201 K HN 0.301 nan 8.250 nan 0.000 0.440 202 E N 0.234 120.406 120.200 -0.047 0.000 2.077 202 E HA -0.181 4.170 4.350 0.002 0.000 0.193 202 E C 1.902 178.440 176.600 -0.103 0.000 0.989 202 E CA 1.324 57.693 56.400 -0.052 0.000 0.800 202 E CB -0.357 29.378 29.700 0.058 0.000 0.746 202 E HN 0.344 nan 8.360 nan 0.000 0.452 203 A N 0.477 123.250 122.820 -0.079 0.000 1.929 203 A HA -0.046 4.275 4.320 0.002 0.000 0.216 203 A C 2.065 179.590 177.584 -0.099 0.000 1.176 203 A CA 0.646 52.658 52.037 -0.042 0.000 0.628 203 A CB -0.889 17.997 19.000 -0.189 0.000 0.816 203 A HN 0.215 nan 8.150 nan 0.000 0.444 204 F N 0.102 119.987 119.950 -0.109 0.000 2.546 204 F HA -0.149 4.380 4.527 0.003 0.000 0.298 204 F C 2.518 178.212 175.800 -0.176 0.000 1.120 204 F CA 0.496 58.431 58.000 -0.108 0.000 1.456 204 F CB 0.194 39.149 39.000 -0.076 0.000 1.088 204 F HN 0.285 nan 8.300 nan 0.000 0.572 205 Q N -0.702 118.971 119.800 -0.212 0.000 2.311 205 Q HA -0.061 4.280 4.340 0.002 0.000 0.203 205 Q C 1.402 177.120 176.000 -0.471 0.000 0.954 205 Q CA 1.120 56.656 55.803 -0.445 0.000 0.885 205 Q CB -0.160 28.116 28.738 -0.769 0.000 0.963 205 Q HN 0.509 nan 8.270 nan 0.000 0.471 206 F N -0.499 119.484 119.950 0.054 0.000 2.704 206 F HA 0.267 4.794 4.527 0.001 0.000 0.304 206 F C 0.487 176.309 175.800 0.036 0.000 1.094 206 F CA -0.417 57.600 58.000 0.029 0.000 1.275 206 F CB 0.940 39.942 39.000 0.004 0.000 1.073 206 F HN -0.168 nan 8.300 nan 0.000 0.586 207 D N -0.423 120.092 120.400 0.191 0.000 2.683 207 D HA 0.179 4.820 4.640 0.002 0.000 0.246 207 D C -0.141 176.306 176.300 0.245 0.000 1.238 207 D CA -0.449 53.652 54.000 0.169 0.000 0.759 207 D CB 1.416 42.295 40.800 0.132 0.000 1.349 207 D HN 0.147 nan 8.370 nan 0.000 0.426 208 R N 0.833 121.445 120.500 0.187 0.000 2.397 208 R HA 0.334 4.675 4.340 0.002 0.000 0.241 208 R C 0.207 176.652 176.300 0.242 0.000 0.914 208 R CA -0.284 55.923 56.100 0.179 0.000 1.071 208 R CB 0.820 31.158 30.300 0.064 0.000 1.116 208 R HN 0.050 nan 8.270 nan 0.000 0.524 209 K N 1.313 121.837 120.400 0.207 0.000 2.535 209 K HA 0.428 4.749 4.320 0.002 0.000 0.251 209 K C -1.610 174.962 176.600 -0.047 0.000 0.942 209 K CA -0.650 55.702 56.287 0.108 0.000 0.798 209 K CB 1.660 34.193 32.500 0.055 0.000 1.267 209 K HN 0.055 nan 8.250 nan 0.000 0.434 210 L N 2.300 123.379 121.223 -0.240 0.000 2.303 210 L HA 0.723 5.064 4.340 0.002 0.000 0.256 210 L C -0.976 175.664 176.870 -0.384 0.000 1.034 210 L CA -1.429 53.166 54.840 -0.409 0.000 0.832 210 L CB 2.237 43.846 42.059 -0.749 0.000 1.403 210 L HN 0.263 nan 8.230 nan 0.000 0.419 211 V N 2.220 121.983 119.914 -0.251 0.000 2.686 211 V HA 0.474 4.595 4.120 0.002 0.000 0.306 211 V C -0.786 175.291 176.094 -0.028 0.000 1.065 211 V CA -0.414 61.834 62.300 -0.087 0.000 0.894 211 V CB 2.599 34.389 31.823 -0.055 0.000 1.004 211 V HN 0.389 nan 8.190 nan 0.000 0.424 212 I N 4.658 125.279 120.570 0.084 0.000 2.362 212 I HA 0.527 4.698 4.170 0.002 0.000 0.289 212 I C 0.038 176.253 176.117 0.164 0.000 0.994 212 I CA -0.350 61.020 61.300 0.116 0.000 1.158 212 I CB 1.687 39.779 38.000 0.153 0.000 1.315 212 I HN 0.882 nan 8.210 nan 0.000 0.451 213 E N 5.169 125.469 120.200 0.167 0.000 2.288 213 E HA 0.419 4.770 4.350 0.002 0.000 0.268 213 E C -0.800 175.896 176.600 0.160 0.000 0.885 213 E CA -0.989 55.517 56.400 0.177 0.000 0.767 213 E CB 1.990 31.788 29.700 0.164 0.000 1.220 213 E HN 0.488 nan 8.360 nan 0.000 0.427 214 Q N 1.692 121.548 119.800 0.093 0.000 2.247 214 Q HA 0.143 4.484 4.340 0.002 0.000 0.288 214 Q C 0.076 176.130 176.000 0.090 0.000 1.079 214 Q CA 0.306 56.136 55.803 0.045 0.000 0.932 214 Q CB 0.451 29.181 28.738 -0.013 0.000 1.133 214 Q HN 0.712 nan 8.270 nan 0.000 0.377 215 G N 2.548 111.450 108.800 0.171 0.000 2.432 215 G HA2 0.367 4.328 3.960 0.002 0.000 0.239 215 G HA3 0.367 4.328 3.960 0.002 0.000 0.239 215 G C -0.481 174.433 174.900 0.023 0.000 1.291 215 G CA -0.012 45.248 45.100 0.267 0.000 0.863 215 G HN 0.644 nan 8.290 nan 0.000 0.560 216 V N 0.071 119.912 119.914 -0.121 0.000 3.046 216 V HA 0.629 4.750 4.120 0.002 0.000 0.316 216 V C -0.329 175.670 176.094 -0.158 0.000 1.104 216 V CA -1.724 60.466 62.300 -0.183 0.000 1.006 216 V CB 2.219 33.851 31.823 -0.317 0.000 1.058 216 V HN 0.563 nan 8.190 nan 0.000 0.440 217 N N 1.138 119.788 118.700 -0.084 0.000 2.437 217 N HA 0.816 5.557 4.740 0.002 0.000 0.259 217 N C -0.473 175.013 175.510 -0.039 0.000 0.983 217 N CA 0.432 53.450 53.050 -0.052 0.000 0.937 217 N CB 1.454 39.939 38.487 -0.004 0.000 1.122 217 N HN 1.297 nan 8.380 nan 0.000 0.499 218 A N 2.096 124.889 122.820 -0.045 0.000 2.599 218 A HA 0.571 4.892 4.320 0.002 0.000 0.290 218 A C -0.855 176.784 177.584 0.092 0.000 1.101 218 A CA -0.833 51.230 52.037 0.043 0.000 0.674 218 A CB 1.159 20.204 19.000 0.076 0.000 1.277 218 A HN 0.545 nan 8.150 nan 0.000 0.419 219 R N 0.498 121.076 120.500 0.131 0.000 2.560 219 R HA 0.419 4.760 4.340 0.002 0.000 0.270 219 R C -0.786 175.647 176.300 0.223 0.000 1.074 219 R CA -0.324 55.856 56.100 0.134 0.000 1.140 219 R CB 0.684 31.037 30.300 0.088 0.000 1.073 219 R HN 0.721 nan 8.270 nan 0.000 0.527 220 E N 1.800 122.101 120.200 0.168 0.000 2.109 220 E HA 0.297 4.648 4.350 0.002 0.000 0.278 220 E C -0.647 176.015 176.600 0.104 0.000 0.954 220 E CA -0.307 56.188 56.400 0.158 0.000 0.779 220 E CB 1.035 30.802 29.700 0.111 0.000 1.093 220 E HN 0.179 nan 8.360 nan 0.000 0.401 221 I N 3.111 123.751 120.570 0.118 0.000 2.499 221 I HA 0.287 4.458 4.170 0.002 0.000 0.288 221 I C -0.291 175.925 176.117 0.165 0.000 1.048 221 I CA -0.613 60.755 61.300 0.113 0.000 1.062 221 I CB 1.776 39.839 38.000 0.104 0.000 1.238 221 I HN 0.524 nan 8.210 nan 0.000 0.426 222 E N 4.795 125.070 120.200 0.126 0.000 2.266 222 E HA 0.711 5.062 4.350 0.002 0.000 0.268 222 E C -1.312 175.359 176.600 0.118 0.000 0.879 222 E CA -0.794 55.690 56.400 0.140 0.000 0.762 222 E CB 3.436 33.188 29.700 0.088 0.000 1.199 222 E HN 0.222 nan 8.360 nan 0.000 0.422 223 V N 1.208 121.216 119.914 0.156 0.000 2.680 223 V HA 0.653 4.774 4.120 0.002 0.000 0.309 223 V C -0.502 175.630 176.094 0.063 0.000 1.052 223 V CA -0.839 61.503 62.300 0.070 0.000 0.908 223 V CB 1.744 33.630 31.823 0.105 0.000 1.001 223 V HN 0.800 nan 8.190 nan 0.000 0.431 224 A N 4.026 126.783 122.820 -0.105 0.000 2.292 224 A HA 0.861 5.182 4.320 0.002 0.000 0.319 224 A C -0.721 176.913 177.584 0.083 0.000 1.206 224 A CA -0.469 51.525 52.037 -0.071 0.000 0.835 224 A CB 1.167 19.774 19.000 -0.654 0.000 1.164 224 A HN 0.702 nan 8.150 nan 0.000 0.505 225 V N 2.678 122.854 119.914 0.437 0.000 2.628 225 V HA 0.681 4.802 4.120 0.002 0.000 0.306 225 V C -0.794 175.616 176.094 0.526 0.000 1.045 225 V CA -0.609 61.916 62.300 0.374 0.000 0.905 225 V CB 1.576 33.528 31.823 0.215 0.000 0.997 225 V HN 0.849 nan 8.190 nan 0.000 0.436 226 L N 3.097 124.504 121.223 0.307 0.000 2.470 226 L HA 1.007 5.348 4.340 0.002 0.000 0.268 226 L C -0.165 176.682 176.870 -0.038 0.000 0.964 226 L CA 0.847 55.773 54.840 0.143 0.000 0.839 226 L CB 1.622 43.584 42.059 -0.163 0.000 1.276 226 L HN 1.076 nan 8.230 nan 0.000 0.403 227 G N 3.091 111.900 108.800 0.015 0.000 2.369 227 G HA2 0.072 4.033 3.960 0.002 0.000 0.307 227 G HA3 0.072 4.033 3.960 0.002 0.000 0.307 227 G C -0.996 173.992 174.900 0.148 0.000 1.327 227 G CA -0.183 44.921 45.100 0.007 0.000 0.963 227 G HN 0.606 nan 8.290 nan 0.000 0.590 228 N N -0.709 118.051 118.700 0.100 0.000 2.784 228 N HA 0.178 4.919 4.740 0.002 0.000 0.227 228 N C 0.867 176.416 175.510 0.066 0.000 1.109 228 N CA 0.671 53.791 53.050 0.116 0.000 1.184 228 N CB 0.075 38.582 38.487 0.033 0.000 1.554 228 N HN 0.427 nan 8.380 nan 0.000 0.589 229 D N -0.606 119.718 120.400 -0.127 0.000 2.354 229 D HA 0.091 4.731 4.640 0.002 0.000 0.209 229 D C -0.209 175.694 176.300 -0.662 0.000 1.015 229 D CA 0.565 54.306 54.000 -0.432 0.000 0.867 229 D CB 0.231 40.558 40.800 -0.788 0.000 0.933 229 D HN 0.374 nan 8.370 nan 0.000 0.520 230 Y N 0.582 120.886 120.300 0.008 0.000 2.517 230 Y HA 0.256 4.807 4.550 0.002 0.000 0.330 230 Y C -2.080 173.776 175.900 -0.074 0.000 0.917 230 Y CA -1.888 56.197 58.100 -0.025 0.000 1.131 230 Y CB 0.662 39.111 38.460 -0.018 0.000 1.175 230 Y HN -0.154 nan 8.280 nan 0.000 0.620 231 P HA 0.054 nan 4.420 nan 0.000 0.269 231 P C -0.196 177.030 177.300 -0.123 0.000 1.215 231 P CA 0.293 63.254 63.100 -0.232 0.000 0.780 231 P CB 1.494 32.766 31.700 -0.714 0.000 0.898 232 E N -0.005 120.160 120.200 -0.059 0.000 2.244 232 E HA 0.635 4.986 4.350 0.002 0.000 0.266 232 E C -0.635 176.020 176.600 0.091 0.000 0.914 232 E CA -0.946 55.473 56.400 0.031 0.000 0.794 232 E CB 2.699 32.482 29.700 0.137 0.000 1.210 232 E HN 0.525 nan 8.360 nan 0.000 0.414 233 A N 1.038 123.836 122.820 -0.035 0.000 2.337 233 A HA 0.642 4.963 4.320 0.002 0.000 0.331 233 A C 0.221 177.560 177.584 -0.407 0.000 1.137 233 A CA -0.566 51.388 52.037 -0.138 0.000 0.807 233 A CB 0.849 19.761 19.000 -0.147 0.000 1.250 233 A HN 0.611 nan 8.150 nan 0.000 0.468 234 T N -1.436 112.752 114.554 -0.609 0.000 2.824 234 T HA 0.461 4.812 4.350 0.002 0.000 0.277 234 T C 0.023 174.395 174.700 -0.547 0.000 0.975 234 T CA -0.476 61.150 62.100 -0.790 0.000 0.966 234 T CB 0.238 68.541 68.868 -0.941 0.000 1.054 234 T HN 0.539 nan 8.240 nan 0.000 0.533 235 W N 1.441 122.568 121.300 -0.287 0.000 2.148 235 W HA 0.322 4.983 4.660 0.002 0.000 0.347 235 W C -2.142 174.258 176.519 -0.200 0.000 1.288 235 W CA -1.841 55.382 57.345 -0.204 0.000 1.252 235 W CB -0.223 29.133 29.460 -0.173 0.000 1.156 235 W HN 0.501 nan 8.180 nan 0.000 0.580 236 P HA 0.225 nan 4.420 nan 0.000 0.274 236 P C -0.035 177.277 177.300 0.021 0.000 1.231 236 P CA -0.166 62.957 63.100 0.039 0.000 0.790 236 P CB 0.795 32.506 31.700 0.018 0.000 0.951 237 G N 0.011 108.812 108.800 0.002 0.000 2.537 237 G HA2 0.540 4.501 3.960 0.002 0.000 0.308 237 G HA3 0.540 4.501 3.960 0.002 0.000 0.308 237 G C -1.526 173.381 174.900 0.011 0.000 1.237 237 G CA -0.527 44.570 45.100 -0.006 0.000 0.968 237 G HN 0.479 nan 8.290 nan 0.000 0.481 238 E N -0.196 120.007 120.200 0.004 0.000 2.183 238 E HA 0.490 4.841 4.350 0.002 0.000 0.271 238 E C -0.843 175.765 176.600 0.014 0.000 0.919 238 E CA -0.671 55.738 56.400 0.016 0.000 0.781 238 E CB 2.004 31.710 29.700 0.009 0.000 1.140 238 E HN 0.178 nan 8.360 nan 0.000 0.402 239 V N 4.972 124.901 119.914 0.024 0.000 2.389 239 V HA 0.137 4.257 4.120 0.002 0.000 0.264 239 V C -0.230 175.869 176.094 0.008 0.000 1.049 239 V CA -0.553 61.758 62.300 0.018 0.000 0.932 239 V CB 0.955 32.792 31.823 0.023 0.000 1.011 239 V HN 0.480 nan 8.190 nan 0.000 0.475 240 V N 6.811 126.724 119.914 -0.001 0.000 2.364 240 V HA 0.542 4.663 4.120 0.002 0.000 0.272 240 V C 0.110 176.192 176.094 -0.021 0.000 1.036 240 V CA -0.522 61.773 62.300 -0.008 0.000 0.880 240 V CB 0.942 32.760 31.823 -0.009 0.000 0.991 240 V HN 0.770 nan 8.190 nan 0.000 0.460 241 K N 2.962 123.345 120.400 -0.030 0.000 2.543 241 K HA 0.371 4.692 4.320 0.002 0.000 0.255 241 K C -0.374 176.200 176.600 -0.044 0.000 0.934 241 K CA -0.675 55.578 56.287 -0.057 0.000 0.810 241 K CB 2.439 34.874 32.500 -0.107 0.000 1.315 241 K HN 0.413 nan 8.250 nan 0.000 0.433 242 D N 0.350 120.726 120.400 -0.039 0.000 2.277 242 D HA -0.003 4.638 4.640 0.002 0.000 0.208 242 D C 0.326 176.612 176.300 -0.023 0.000 0.962 242 D CA 1.002 54.990 54.000 -0.020 0.000 0.865 242 D CB 0.501 41.298 40.800 -0.005 0.000 0.939 242 D HN 0.172 nan 8.370 nan 0.000 0.510 243 V N 0.314 120.189 119.914 -0.065 0.000 2.612 243 V HA 0.599 4.720 4.120 0.002 0.000 0.301 243 V C -0.293 175.675 176.094 -0.209 0.000 1.059 243 V CA -1.405 60.856 62.300 -0.065 0.000 0.886 243 V CB 1.660 33.489 31.823 0.010 0.000 1.007 243 V HN 0.013 nan 8.190 nan 0.000 0.426 244 A N 5.437 128.183 122.820 -0.124 0.000 2.327 244 A HA 1.033 5.354 4.320 0.002 0.000 0.283 244 A C -0.651 176.938 177.584 0.009 0.000 1.127 244 A CA -0.189 51.751 52.037 -0.162 0.000 0.810 244 A CB 0.727 19.707 19.000 -0.032 0.000 1.066 244 A HN 1.468 nan 8.150 nan 0.000 0.492 258 Q N 0.651 120.471 119.800 0.034 0.000 2.347 258 Q HA 0.730 5.071 4.340 0.002 0.000 0.262 258 Q C -1.787 174.218 176.000 0.008 0.000 0.980 258 Q CA -0.159 55.655 55.803 0.019 0.000 0.867 258 Q CB 1.342 30.086 28.738 0.009 0.000 1.242 258 Q HN 0.498 nan 8.270 nan 0.000 0.453 259 L N 2.905 124.127 121.223 -0.001 0.000 2.346 259 L HA 0.474 4.814 4.340 0.002 0.000 0.276 259 L C -0.789 176.066 176.870 -0.025 0.000 1.006 259 L CA -0.221 54.612 54.840 -0.011 0.000 0.817 259 L CB 1.982 44.030 42.059 -0.017 0.000 1.272 259 L HN 0.661 nan 8.230 nan 0.000 0.421 260 Q N 4.135 123.920 119.800 -0.024 0.000 2.413 260 Q HA 0.576 4.917 4.340 0.002 0.000 0.258 260 Q C -1.584 174.392 176.000 -0.039 0.000 1.037 260 Q CA -0.204 55.578 55.803 -0.034 0.000 0.764 260 Q CB 0.950 29.671 28.738 -0.028 0.000 1.217 260 Q HN 0.624 nan 8.270 nan 0.000 0.490 261 I N 6.210 126.750 120.570 -0.050 0.000 2.406 261 I HA 0.434 4.605 4.170 0.002 0.000 0.290 261 I C -1.815 174.261 176.117 -0.068 0.000 0.999 261 I CA -2.128 59.139 61.300 -0.055 0.000 1.124 261 I CB 1.755 39.721 38.000 -0.058 0.000 1.289 261 I HN 0.602 nan 8.210 nan 0.000 0.441 262 P HA 0.305 nan 4.420 nan 0.000 0.274 262 P C -0.655 176.597 177.300 -0.079 0.000 1.246 262 P CA -0.466 62.583 63.100 -0.085 0.000 0.795 262 P CB 0.951 32.548 31.700 -0.173 0.000 1.006 263 A N 0.828 123.612 122.820 -0.060 0.000 2.388 263 A HA 0.119 4.440 4.320 0.002 0.000 0.257 263 A C 0.330 177.872 177.584 -0.069 0.000 1.095 263 A CA -0.320 51.688 52.037 -0.048 0.000 0.791 263 A CB -0.440 18.544 19.000 -0.026 0.000 1.029 263 A HN 0.580 nan 8.150 nan 0.000 0.489 264 D N 1.957 122.322 120.400 -0.058 0.000 2.540 264 D HA 0.323 4.964 4.640 0.002 0.000 0.237 264 D C -0.503 175.763 176.300 -0.056 0.000 1.181 264 D CA 0.790 54.753 54.000 -0.062 0.000 1.119 264 D CB -0.781 39.991 40.800 -0.047 0.000 1.119 264 D HN 0.384 nan 8.370 nan 0.000 0.498 265 L N 1.841 123.020 121.223 -0.072 0.000 2.371 265 L HA 0.379 4.720 4.340 0.002 0.000 0.262 265 L C -0.113 176.709 176.870 -0.081 0.000 1.006 265 L CA -1.425 53.376 54.840 -0.064 0.000 0.818 265 L CB 1.995 44.019 42.059 -0.058 0.000 1.354 265 L HN 0.180 nan 8.230 nan 0.000 0.415 266 D N -0.582 119.778 120.400 -0.067 0.000 2.358 266 D HA 0.032 4.673 4.640 0.002 0.000 0.244 266 D C 0.674 176.929 176.300 -0.074 0.000 1.163 266 D CA -0.406 53.551 54.000 -0.071 0.000 0.945 266 D CB 0.980 41.748 40.800 -0.054 0.000 1.152 266 D HN 0.529 nan 8.370 nan 0.000 0.451 267 E N -0.125 120.028 120.200 -0.079 0.000 2.077 267 E HA -0.226 4.125 4.350 0.002 0.000 0.193 267 E C 1.403 177.989 176.600 -0.023 0.000 0.989 267 E CA 1.843 58.196 56.400 -0.077 0.000 0.800 267 E CB -0.224 29.428 29.700 -0.080 0.000 0.746 267 E HN 0.639 nan 8.360 nan 0.000 0.452 268 D N -0.360 120.026 120.400 -0.023 0.000 2.178 268 D HA -0.126 4.515 4.640 0.002 0.000 0.202 268 D C 1.970 178.256 176.300 -0.023 0.000 0.974 268 D CA 0.977 54.970 54.000 -0.012 0.000 0.841 268 D CB -0.580 40.209 40.800 -0.018 0.000 0.953 268 D HN 0.215 nan 8.370 nan 0.000 0.478 269 V N 1.034 120.924 119.914 -0.040 0.000 2.287 269 V HA -0.288 3.833 4.120 0.002 0.000 0.248 269 V C 2.817 178.875 176.094 -0.061 0.000 1.053 269 V CA 2.095 64.357 62.300 -0.063 0.000 1.027 269 V CB -0.736 31.047 31.823 -0.067 0.000 0.646 269 V HN 0.226 nan 8.190 nan 0.000 0.447 270 Q N -0.790 119.001 119.800 -0.016 0.000 2.124 270 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 270 Q C 2.362 178.444 176.000 0.135 0.000 0.977 270 Q CA 1.420 57.261 55.803 0.064 0.000 0.850 270 Q CB -0.225 28.578 28.738 0.108 0.000 0.901 270 Q HN 0.548 nan 8.270 nan 0.000 0.429 271 L N 0.133 121.437 121.223 0.136 0.000 2.012 271 L HA -0.238 4.103 4.340 0.002 0.000 0.210 271 L C 2.407 179.264 176.870 -0.022 0.000 1.073 271 L CA 1.407 56.294 54.840 0.078 0.000 0.748 271 L CB -0.565 41.535 42.059 0.068 0.000 0.891 271 L HN 0.297 nan 8.230 nan 0.000 0.431 272 T N 0.152 114.675 114.554 -0.052 0.000 2.684 272 T HA -0.200 4.151 4.350 0.002 0.000 0.267 272 T C 1.890 176.492 174.700 -0.163 0.000 1.036 272 T CA 1.361 63.405 62.100 -0.094 0.000 1.148 272 T CB -0.307 68.501 68.868 -0.101 0.000 0.863 272 T HN 0.213 nan 8.240 nan 0.000 0.436 273 L N 0.188 121.261 121.223 -0.251 0.000 2.131 273 L HA -0.052 4.289 4.340 0.002 0.000 0.210 273 L C 2.897 179.620 176.870 -0.245 0.000 1.092 273 L CA 1.219 55.788 54.840 -0.452 0.000 0.759 273 L CB -0.510 41.224 42.059 -0.542 0.000 0.903 273 L HN 0.142 nan 8.230 nan 0.000 0.435 274 R N 0.040 120.450 120.500 -0.149 0.000 2.081 274 R HA -0.124 4.217 4.340 0.002 0.000 0.235 274 R C 2.143 178.390 176.300 -0.089 0.000 1.131 274 R CA 1.497 57.514 56.100 -0.139 0.000 0.960 274 R CB -0.226 29.939 30.300 -0.226 0.000 0.856 274 R HN 0.450 nan 8.270 nan 0.000 0.436 275 N N 0.288 118.943 118.700 -0.075 0.000 2.216 275 N HA -0.086 4.655 4.740 0.002 0.000 0.183 275 N C 1.807 177.320 175.510 0.005 0.000 1.017 275 N CA 1.150 54.179 53.050 -0.036 0.000 0.861 275 N CB -0.091 38.377 38.487 -0.032 0.000 0.986 275 N HN 0.218 nan 8.380 nan 0.000 0.428 276 M N 0.776 120.376 119.600 -0.000 0.000 2.149 276 M HA -0.114 4.367 4.480 0.002 0.000 0.261 276 M C 2.228 178.642 176.300 0.191 0.000 1.064 276 M CA 1.356 56.711 55.300 0.091 0.000 1.102 276 M CB -0.324 32.333 32.600 0.096 0.000 1.369 276 M HN 0.133 nan 8.290 nan 0.000 0.408 277 A N 0.708 123.647 122.820 0.198 0.000 1.877 277 A HA -0.142 4.178 4.320 0.002 0.000 0.216 277 A C 2.094 179.766 177.584 0.147 0.000 1.186 277 A CA 1.382 53.548 52.037 0.214 0.000 0.620 277 A CB -0.947 18.160 19.000 0.178 0.000 0.822 277 A HN 0.457 nan 8.150 nan 0.000 0.443 278 L N -0.568 120.701 121.223 0.077 0.000 2.012 278 L HA -0.212 4.129 4.340 0.002 0.000 0.210 278 L C 2.678 179.627 176.870 0.132 0.000 1.073 278 L CA 1.512 56.384 54.840 0.054 0.000 0.748 278 L CB -0.724 41.333 42.059 -0.004 0.000 0.891 278 L HN 0.383 nan 8.230 nan 0.000 0.431 279 E N 0.194 120.461 120.200 0.111 0.000 2.110 279 E HA -0.196 4.155 4.350 0.002 0.000 0.193 279 E C 2.256 178.948 176.600 0.153 0.000 0.988 279 E CA 1.376 57.849 56.400 0.122 0.000 0.804 279 E CB -0.161 29.592 29.700 0.089 0.000 0.745 279 E HN 0.491 nan 8.360 nan 0.000 0.458 280 A N 0.773 123.663 122.820 0.117 0.000 1.873 280 A HA -0.151 4.170 4.320 0.002 0.000 0.215 280 A C 2.101 179.836 177.584 0.252 0.000 1.186 280 A CA 1.077 53.167 52.037 0.089 0.000 0.616 280 A CB -0.926 17.982 19.000 -0.153 0.000 0.823 280 A HN 0.287 nan 8.150 nan 0.000 0.442 281 F N 0.814 120.820 119.950 0.094 0.000 2.154 281 F HA -0.249 4.280 4.527 0.002 0.000 0.301 281 F C 2.108 177.960 175.800 0.086 0.000 1.087 281 F CA 2.316 60.374 58.000 0.097 0.000 1.274 281 F CB 0.020 39.073 39.000 0.088 0.000 1.009 281 F HN 0.159 nan 8.300 nan 0.000 0.485 282 K N -0.257 120.333 120.400 0.316 0.000 2.186 282 K HA 0.086 4.407 4.320 0.002 0.000 0.202 282 K C 2.219 178.891 176.600 0.120 0.000 1.052 282 K CA 0.722 57.124 56.287 0.192 0.000 0.965 282 K CB -0.324 32.290 32.500 0.191 0.000 0.746 282 K HN 0.281 nan 8.250 nan 0.000 0.457 283 A N 1.452 124.372 122.820 0.165 0.000 1.972 283 A HA -0.146 4.175 4.320 0.002 0.000 0.219 283 A C 2.107 179.737 177.584 0.076 0.000 1.169 283 A CA 2.125 54.260 52.037 0.163 0.000 0.635 283 A CB -0.705 18.481 19.000 0.311 0.000 0.810 283 A HN 0.429 nan 8.150 nan 0.000 0.446 284 T N -5.143 109.443 114.554 0.052 0.000 3.054 284 T HA 0.292 4.643 4.350 0.002 0.000 0.255 284 T C 0.142 174.786 174.700 -0.094 0.000 1.035 284 T CA 0.619 62.697 62.100 -0.038 0.000 0.941 284 T CB 0.016 68.864 68.868 -0.034 0.000 1.026 284 T HN 0.292 nan 8.240 nan 0.000 0.533 285 D N 0.512 120.851 120.400 -0.102 0.000 2.746 285 D HA -0.132 4.508 4.640 0.002 0.000 0.241 285 D C -0.261 175.881 176.300 -0.264 0.000 1.140 285 D CA -0.011 53.907 54.000 -0.137 0.000 0.707 285 D CB -1.960 38.796 40.800 -0.073 0.000 1.034 285 D HN 0.606 nan 8.370 nan 0.000 0.423 286 C N 0.333 119.295 119.300 -0.563 0.000 2.649 286 C HA 0.648 5.109 4.460 0.002 0.000 0.377 286 C C 0.986 175.606 174.990 -0.616 0.000 1.321 286 C CA -0.310 58.268 59.018 -0.733 0.000 2.368 286 C CB 1.049 27.985 27.740 -1.340 0.000 2.597 286 C HN 0.515 nan 8.230 nan 0.000 0.678 287 S N -0.422 115.087 115.700 -0.318 0.000 2.569 287 S HA 0.747 5.218 4.470 0.002 0.000 0.280 287 S C 0.638 175.242 174.600 0.007 0.000 1.111 287 S CA 0.216 58.370 58.200 -0.077 0.000 0.887 287 S CB 1.619 64.770 63.200 -0.083 0.000 1.095 287 S HN 1.549 nan 8.310 nan 0.000 0.476 288 G N 0.981 109.848 108.800 0.112 0.000 4.754 288 G HA2 -0.243 3.718 3.960 0.002 0.000 0.222 288 G HA3 -0.243 3.718 3.960 0.002 0.000 0.222 288 G C -0.214 174.794 174.900 0.180 0.000 1.377 288 G CA 0.626 45.758 45.100 0.053 0.000 0.942 288 G HN 1.557 nan 8.290 nan 0.000 0.671 289 L N -3.377 117.976 121.223 0.216 0.000 2.622 289 L HA 0.969 5.310 4.340 0.002 0.000 0.258 289 L C -0.966 176.093 176.870 0.315 0.000 0.996 289 L CA -1.305 53.722 54.840 0.313 0.000 0.858 289 L CB 2.119 44.189 42.059 0.019 0.000 1.449 289 L HN 0.872 nan 8.230 nan 0.000 0.411 290 V N 0.917 121.108 119.914 0.462 0.000 3.120 290 V HA 0.588 4.709 4.120 0.002 0.000 0.303 290 V C -1.317 175.026 176.094 0.415 0.000 1.238 290 V CA -0.521 61.970 62.300 0.320 0.000 1.008 290 V CB 2.933 34.938 31.823 0.304 0.000 1.064 290 V HN 0.940 nan 8.190 nan 0.000 0.434 291 R N 3.379 124.054 120.500 0.292 0.000 2.310 291 R HA 0.792 5.133 4.340 0.002 0.000 0.324 291 R C -0.478 175.914 176.300 0.155 0.000 0.955 291 R CA -0.153 56.131 56.100 0.307 0.000 0.830 291 R CB 1.435 31.927 30.300 0.320 0.000 1.154 291 R HN 0.910 nan 8.270 nan 0.000 0.458 292 A N 4.266 127.157 122.820 0.120 0.000 2.289 292 A HA 0.303 4.624 4.320 0.002 0.000 0.298 292 A C -0.996 176.482 177.584 -0.176 0.000 1.208 292 A CA -0.584 51.409 52.037 -0.073 0.000 0.845 292 A CB 0.610 19.583 19.000 -0.044 0.000 1.125 292 A HN 0.719 nan 8.150 nan 0.000 0.517 293 D N 1.646 121.831 120.400 -0.358 0.000 2.256 293 D HA 0.626 5.267 4.640 0.002 0.000 0.240 293 D C -0.848 175.106 176.300 -0.576 0.000 1.062 293 D CA 0.414 54.226 54.000 -0.314 0.000 0.832 293 D CB 1.091 41.761 40.800 -0.217 0.000 1.135 293 D HN 0.330 nan 8.370 nan 0.000 0.484 294 F N 0.687 120.517 119.950 -0.201 0.000 2.579 294 F HA 0.532 5.060 4.527 0.002 0.000 0.324 294 F C -0.112 175.585 175.800 -0.171 0.000 1.058 294 F CA -0.999 56.889 58.000 -0.186 0.000 0.944 294 F CB 1.574 40.532 39.000 -0.070 0.000 1.245 294 F HN 0.143 nan 8.300 nan 0.000 0.477 295 F N 1.482 121.608 119.950 0.294 0.000 2.444 295 F HA 0.657 5.185 4.527 0.001 0.000 0.342 295 F C -0.745 175.185 175.800 0.216 0.000 1.121 295 F CA -1.094 57.037 58.000 0.219 0.000 0.997 295 F CB 1.799 40.941 39.000 0.236 0.000 1.130 295 F HN -0.043 nan 8.300 nan 0.000 0.454 296 V N 1.850 121.965 119.914 0.334 0.000 2.483 296 V HA 0.315 4.436 4.120 0.002 0.000 0.297 296 V C 0.064 176.245 176.094 0.145 0.000 1.027 296 V CA -1.007 61.400 62.300 0.179 0.000 0.855 296 V CB 1.417 33.289 31.823 0.081 0.000 0.995 296 V HN 0.840 nan 8.190 nan 0.000 0.424 297 T N 0.381 115.014 114.554 0.130 0.000 2.766 297 T HA 0.174 4.525 4.350 0.002 0.000 0.295 297 T C 1.245 175.979 174.700 0.056 0.000 1.024 297 T CA 0.270 62.429 62.100 0.097 0.000 1.018 297 T CB 0.831 69.764 68.868 0.109 0.000 1.002 297 T HN 0.878 nan 8.240 nan 0.000 0.532 298 E N 0.464 120.690 120.200 0.043 0.000 2.130 298 E HA -0.230 4.120 4.350 0.002 0.000 0.196 298 E C 0.854 177.466 176.600 0.020 0.000 0.998 298 E CA 1.430 57.845 56.400 0.026 0.000 0.806 298 E CB -0.405 29.308 29.700 0.022 0.000 0.738 298 E HN 0.619 nan 8.360 nan 0.000 0.459 299 D N 1.135 121.551 120.400 0.026 0.000 2.371 299 D HA -0.017 4.624 4.640 0.002 0.000 0.234 299 D C -0.452 175.851 176.300 0.006 0.000 1.049 299 D CA 0.306 54.317 54.000 0.018 0.000 0.907 299 D CB -0.584 40.233 40.800 0.028 0.000 0.891 299 D HN 0.279 nan 8.370 nan 0.000 0.531 300 N N 0.644 119.346 118.700 0.003 0.000 2.727 300 N HA -0.252 4.489 4.740 0.002 0.000 0.251 300 N C -0.338 175.149 175.510 -0.039 0.000 1.040 300 N CA 0.144 53.184 53.050 -0.017 0.000 0.712 300 N CB -0.825 37.646 38.487 -0.028 0.000 0.912 300 N HN 0.260 nan 8.380 nan 0.000 0.545 301 Q N 0.918 120.699 119.800 -0.031 0.000 2.271 301 Q HA 0.658 4.999 4.340 0.002 0.000 0.258 301 Q C -0.894 174.981 176.000 -0.207 0.000 0.936 301 Q CA -0.515 55.221 55.803 -0.112 0.000 0.909 301 Q CB 0.971 29.697 28.738 -0.020 0.000 1.253 301 Q HN 0.334 nan 8.270 nan 0.000 0.440 302 I N 4.654 124.996 120.570 -0.379 0.000 2.404 302 I HA 0.401 4.572 4.170 0.002 0.000 0.293 302 I C -1.144 174.677 176.117 -0.493 0.000 0.992 302 I CA -0.861 60.277 61.300 -0.270 0.000 1.149 302 I CB 1.024 38.920 38.000 -0.174 0.000 1.315 302 I HN 0.663 nan 8.210 nan 0.000 0.446 303 Y N 5.514 125.971 120.300 0.262 0.000 2.524 303 Y HA 0.521 5.072 4.550 0.001 0.000 0.347 303 Y C -0.321 175.714 175.900 0.226 0.000 1.005 303 Y CA -0.829 57.419 58.100 0.247 0.000 1.025 303 Y CB 2.080 40.704 38.460 0.272 0.000 1.275 303 Y HN 0.395 nan 8.280 nan 0.000 0.460 304 I N 1.893 122.576 120.570 0.189 0.000 2.365 304 I HA 0.253 4.424 4.170 0.002 0.000 0.291 304 I C 0.252 176.243 176.117 -0.209 0.000 1.004 304 I CA 0.056 61.184 61.300 -0.287 0.000 1.311 304 I CB 1.010 38.648 38.000 -0.604 0.000 1.401 304 I HN 0.828 nan 8.210 nan 0.000 0.491 305 N N 5.270 123.722 118.700 -0.414 0.000 2.333 305 N HA 0.053 4.794 4.740 0.002 0.000 0.183 305 N C -0.635 174.782 175.510 -0.155 0.000 1.030 305 N CA 0.863 53.705 53.050 -0.347 0.000 0.867 305 N CB 0.368 38.410 38.487 -0.742 0.000 1.027 305 N HN 0.772 nan 8.380 nan 0.000 0.435 306 E N -1.873 118.215 120.200 -0.187 0.000 2.396 306 E HA 0.248 4.599 4.350 0.002 0.000 0.280 306 E C -1.511 175.085 176.600 -0.007 0.000 1.065 306 E CA -0.870 55.539 56.400 0.015 0.000 0.831 306 E CB 0.892 30.565 29.700 -0.045 0.000 1.272 306 E HN 0.083 nan 8.360 nan 0.000 0.443 307 T N -0.121 114.533 114.554 0.167 0.000 2.925 307 T HA 0.478 4.829 4.350 0.002 0.000 0.285 307 T C -0.267 174.471 174.700 0.064 0.000 1.021 307 T CA -0.968 61.195 62.100 0.104 0.000 1.042 307 T CB 1.261 70.251 68.868 0.204 0.000 1.037 307 T HN 0.430 nan 8.240 nan 0.000 0.481 308 N N 0.440 119.176 118.700 0.060 0.000 2.524 308 N HA 0.413 5.154 4.740 0.002 0.000 0.261 308 N C 0.932 176.467 175.510 0.040 0.000 0.998 308 N CA -0.418 52.662 53.050 0.050 0.000 0.915 308 N CB 1.605 40.127 38.487 0.058 0.000 1.187 308 N HN 0.811 nan 8.380 nan 0.000 0.507 309 A N 3.665 126.496 122.820 0.018 0.000 1.978 309 A HA -0.056 4.265 4.320 0.002 0.000 0.220 309 A C 1.132 178.694 177.584 -0.036 0.000 1.170 309 A CA 1.151 53.182 52.037 -0.009 0.000 0.636 309 A CB -0.035 18.959 19.000 -0.011 0.000 0.810 309 A HN 0.679 nan 8.150 nan 0.000 0.448 310 M N 0.760 120.339 119.600 -0.035 0.000 2.353 310 M HA 0.260 4.741 4.480 0.002 0.000 0.218 310 M C -2.783 173.483 176.300 -0.056 0.000 1.044 310 M CA -2.129 53.125 55.300 -0.077 0.000 0.615 310 M CB 1.680 34.221 32.600 -0.098 0.000 1.531 310 M HN 0.017 nan 8.290 nan 0.000 0.378 311 P HA 0.225 nan 4.420 nan 0.000 0.273 311 P C 0.253 177.629 177.300 0.127 0.000 1.250 311 P CA -0.045 63.095 63.100 0.067 0.000 0.793 311 P CB 0.422 32.194 31.700 0.119 0.000 1.011 312 G N -0.251 108.639 108.800 0.150 0.000 2.391 312 G HA2 0.098 4.059 3.960 0.002 0.000 0.234 312 G HA3 0.098 4.059 3.960 0.002 0.000 0.234 312 G C -0.681 174.401 174.900 0.304 0.000 1.284 312 G CA -0.145 45.060 45.100 0.175 0.000 0.873 312 G HN 0.495 nan 8.290 nan 0.000 0.549 313 F N 0.921 120.927 119.950 0.094 0.000 2.856 313 F HA 0.269 4.797 4.527 0.002 0.000 0.333 313 F C 1.329 177.237 175.800 0.180 0.000 1.200 313 F CA -0.443 57.658 58.000 0.168 0.000 1.128 313 F CB 0.404 39.483 39.000 0.132 0.000 1.172 313 F HN 0.475 nan 8.300 nan 0.000 0.511 314 T N 0.245 114.847 114.554 0.079 0.000 2.791 314 T HA 0.179 4.530 4.350 0.002 0.000 0.323 314 T C 1.591 176.139 174.700 -0.254 0.000 1.082 314 T CA 0.760 62.840 62.100 -0.032 0.000 1.084 314 T CB 1.167 70.029 68.868 -0.011 0.000 0.992 314 T HN 0.351 nan 8.240 nan 0.000 0.547 315 A N 1.534 124.129 122.820 -0.374 0.000 1.972 315 A HA 0.009 4.330 4.320 0.002 0.000 0.219 315 A C 1.767 179.274 177.584 -0.128 0.000 1.169 315 A CA 1.365 53.037 52.037 -0.609 0.000 0.635 315 A CB -0.651 18.122 19.000 -0.378 0.000 0.810 315 A HN 0.860 nan 8.150 nan 0.000 0.446 316 F N 0.250 120.046 119.950 -0.257 0.000 2.797 316 F HA 0.093 4.620 4.527 0.001 0.000 0.302 316 F C 1.008 176.745 175.800 -0.105 0.000 1.130 316 F CA -0.501 57.407 58.000 -0.153 0.000 1.387 316 F CB 0.223 39.163 39.000 -0.101 0.000 1.107 316 F HN 0.004 nan 8.300 nan 0.000 0.577 317 S N 0.625 116.364 115.700 0.064 0.000 2.614 317 S HA 0.011 4.482 4.470 0.002 0.000 0.265 317 S C 1.167 175.808 174.600 0.069 0.000 1.303 317 S CA -0.621 57.627 58.200 0.079 0.000 1.000 317 S CB 1.215 64.473 63.200 0.098 0.000 0.935 317 S HN 0.214 nan 8.310 nan 0.000 0.551 318 M N 1.737 121.394 119.600 0.096 0.000 2.082 318 M HA -0.164 4.317 4.480 0.002 0.000 0.258 318 M C 1.678 178.042 176.300 0.107 0.000 1.069 318 M CA 1.879 57.228 55.300 0.083 0.000 1.102 318 M CB -0.750 31.905 32.600 0.093 0.000 1.336 318 M HN 0.816 nan 8.290 nan 0.000 0.404 319 Y N 0.191 120.553 120.300 0.103 0.000 2.089 319 Y HA -0.124 4.427 4.550 0.002 0.000 0.282 319 Y C -0.894 175.128 175.900 0.204 0.000 1.139 319 Y CA 2.274 60.488 58.100 0.189 0.000 1.123 319 Y CB -1.702 36.949 38.460 0.319 0.000 0.980 319 Y HN 0.229 nan 8.280 nan 0.000 0.493 320 P HA -0.193 nan 4.420 nan 0.000 0.215 320 P C 1.367 178.709 177.300 0.070 0.000 1.153 320 P CA 1.987 65.169 63.100 0.138 0.000 0.853 320 P CB -0.004 31.638 31.700 -0.097 0.000 0.788 321 K N -0.406 119.987 120.400 -0.012 0.000 2.026 321 K HA -0.075 4.246 4.320 0.002 0.000 0.208 321 K C 2.121 178.678 176.600 -0.071 0.000 1.048 321 K CA 1.255 57.510 56.287 -0.053 0.000 0.929 321 K CB -1.296 31.159 32.500 -0.077 0.000 0.713 321 K HN 0.225 nan 8.250 nan 0.000 0.439 322 L N -1.215 119.929 121.223 -0.133 0.000 2.127 322 L HA -0.186 4.155 4.340 0.002 0.000 0.211 322 L C 2.299 178.928 176.870 -0.402 0.000 1.089 322 L CA 1.301 55.982 54.840 -0.265 0.000 0.757 322 L CB -0.409 41.428 42.059 -0.370 0.000 0.899 322 L HN 0.244 nan 8.230 nan 0.000 0.434 323 W N 0.145 121.361 121.300 -0.139 0.000 2.409 323 W HA -0.123 4.538 4.660 0.001 0.000 0.299 323 W C 2.563 179.063 176.519 -0.033 0.000 1.203 323 W CA 0.703 57.992 57.345 -0.094 0.000 1.298 323 W CB -0.107 29.302 29.460 -0.085 0.000 1.127 323 W HN 0.072 nan 8.180 nan 0.000 0.528 324 E N 0.372 120.671 120.200 0.165 0.000 2.070 324 E HA -0.326 4.025 4.350 0.002 0.000 0.197 324 E C 1.800 178.436 176.600 0.059 0.000 1.004 324 E CA 1.770 58.230 56.400 0.099 0.000 0.805 324 E CB -0.403 29.317 29.700 0.034 0.000 0.744 324 E HN 0.182 nan 8.360 nan 0.000 0.451 325 N N -0.234 118.472 118.700 0.011 0.000 2.205 325 N HA -0.159 4.582 4.740 0.002 0.000 0.186 325 N C 1.108 176.650 175.510 0.053 0.000 1.015 325 N CA 1.196 54.252 53.050 0.011 0.000 0.862 325 N CB 0.099 38.579 38.487 -0.012 0.000 0.986 325 N HN 0.085 nan 8.380 nan 0.000 0.429 326 M N -0.788 118.843 119.600 0.051 0.000 2.568 326 M HA 0.310 4.791 4.480 0.002 0.000 0.226 326 M C 1.211 177.595 176.300 0.140 0.000 1.148 326 M CA 0.595 55.951 55.300 0.093 0.000 1.007 326 M CB -0.769 31.858 32.600 0.045 0.000 1.651 326 M HN 0.304 nan 8.290 nan 0.000 0.488 327 G N 1.437 110.311 108.800 0.123 0.000 2.157 327 G HA2 -0.224 3.737 3.960 0.002 0.000 0.248 327 G HA3 -0.224 3.737 3.960 0.002 0.000 0.248 327 G C -0.228 174.745 174.900 0.122 0.000 0.979 327 G CA -0.153 45.010 45.100 0.105 0.000 0.650 327 G HN 0.432 nan 8.290 nan 0.000 0.529 328 L N 2.811 124.143 121.223 0.182 0.000 2.276 328 L HA 0.733 5.074 4.340 0.002 0.000 0.286 328 L C 0.881 177.854 176.870 0.171 0.000 1.024 328 L CA -0.102 54.839 54.840 0.168 0.000 0.826 328 L CB 1.179 43.355 42.059 0.196 0.000 1.211 328 L HN 0.506 nan 8.230 nan 0.000 0.422 329 S N 3.239 119.015 115.700 0.126 0.000 2.655 329 S HA 0.107 4.578 4.470 0.002 0.000 0.265 329 S C 1.151 175.862 174.600 0.185 0.000 1.240 329 S CA -0.088 58.195 58.200 0.138 0.000 0.986 329 S CB 0.255 63.517 63.200 0.104 0.000 0.985 329 S HN 0.662 nan 8.310 nan 0.000 0.562 330 Y N 1.812 122.135 120.300 0.037 0.000 2.181 330 Y HA 0.028 4.579 4.550 0.001 0.000 0.288 330 Y C -0.981 174.955 175.900 0.059 0.000 1.146 330 Y CA 1.398 59.513 58.100 0.025 0.000 1.164 330 Y CB -1.129 37.325 38.460 -0.011 0.000 0.982 330 Y HN 0.526 nan 8.280 nan 0.000 0.515 331 P HA -0.135 nan 4.420 nan 0.000 0.217 331 P C 0.791 178.103 177.300 0.021 0.000 1.150 331 P CA 1.923 65.020 63.100 -0.006 0.000 0.832 331 P CB 0.010 31.741 31.700 0.052 0.000 0.787 332 E N -0.610 119.617 120.200 0.046 0.000 2.046 332 E HA -0.137 4.214 4.350 0.002 0.000 0.190 332 E C 1.901 178.512 176.600 0.018 0.000 0.982 332 E CA 0.524 56.946 56.400 0.037 0.000 0.800 332 E CB -0.852 28.869 29.700 0.034 0.000 0.756 332 E HN 0.040 nan 8.360 nan 0.000 0.449 333 L N 1.465 122.703 121.223 0.025 0.000 2.034 333 L HA -0.253 4.087 4.340 0.002 0.000 0.217 333 L C 2.027 178.951 176.870 0.090 0.000 1.077 333 L CA 1.749 56.607 54.840 0.030 0.000 0.769 333 L CB -0.439 41.701 42.059 0.135 0.000 0.890 333 L HN 0.152 nan 8.230 nan 0.000 0.435 334 I N -1.465 119.154 120.570 0.081 0.000 2.252 334 I HA -0.288 3.883 4.170 0.002 0.000 0.245 334 I C 2.243 178.401 176.117 0.069 0.000 1.102 334 I CA 1.686 63.063 61.300 0.128 0.000 1.385 334 I CB -0.533 37.467 38.000 -0.000 0.000 1.064 334 I HN 0.259 nan 8.210 nan 0.000 0.414 335 T N 0.084 114.677 114.554 0.066 0.000 2.867 335 T HA -0.196 4.155 4.350 0.002 0.000 0.268 335 T C 1.894 176.621 174.700 0.045 0.000 1.057 335 T CA 1.373 63.541 62.100 0.113 0.000 1.136 335 T CB -0.088 68.884 68.868 0.173 0.000 0.874 335 T HN 0.109 nan 8.240 nan 0.000 0.466 336 K N 1.175 121.576 120.400 0.001 0.000 2.103 336 K HA 0.151 4.472 4.320 0.002 0.000 0.204 336 K C 1.967 178.520 176.600 -0.078 0.000 1.052 336 K CA 1.072 57.330 56.287 -0.048 0.000 0.945 336 K CB -0.631 31.808 32.500 -0.102 0.000 0.722 336 K HN 0.293 nan 8.250 nan 0.000 0.443 337 L N 0.303 121.474 121.223 -0.087 0.000 2.083 337 L HA -0.117 4.224 4.340 0.002 0.000 0.209 337 L C 2.272 178.987 176.870 -0.259 0.000 1.083 337 L CA 1.104 55.829 54.840 -0.190 0.000 0.752 337 L CB -0.362 41.538 42.059 -0.263 0.000 0.899 337 L HN 0.156 nan 8.230 nan 0.000 0.433 338 I N -0.652 119.789 120.570 -0.214 0.000 2.163 338 I HA -0.268 3.903 4.170 0.002 0.000 0.243 338 I C 2.638 178.690 176.117 -0.108 0.000 1.085 338 I CA 1.172 62.357 61.300 -0.192 0.000 1.347 338 I CB -0.352 37.554 38.000 -0.156 0.000 1.044 338 I HN 0.269 nan 8.210 nan 0.000 0.408 339 E N 0.805 120.976 120.200 -0.048 0.000 2.058 339 E HA -0.199 4.152 4.350 0.002 0.000 0.194 339 E C 2.369 178.938 176.600 -0.053 0.000 0.997 339 E CA 1.271 57.657 56.400 -0.024 0.000 0.801 339 E CB -0.372 29.326 29.700 -0.004 0.000 0.746 339 E HN 0.502 nan 8.360 nan 0.000 0.450 340 L N 0.460 121.637 121.223 -0.078 0.000 2.079 340 L HA -0.201 4.140 4.340 0.002 0.000 0.210 340 L C 2.545 179.346 176.870 -0.116 0.000 1.081 340 L CA 1.269 56.060 54.840 -0.080 0.000 0.752 340 L CB -0.542 41.466 42.059 -0.085 0.000 0.896 340 L HN 0.070 nan 8.230 nan 0.000 0.433 341 A N -0.226 122.489 122.820 -0.175 0.000 1.969 341 A HA -0.169 4.152 4.320 0.002 0.000 0.218 341 A C 2.327 179.825 177.584 -0.143 0.000 1.169 341 A CA 1.350 53.249 52.037 -0.229 0.000 0.635 341 A CB -0.230 18.578 19.000 -0.318 0.000 0.810 341 A HN 0.329 nan 8.150 nan 0.000 0.445 342 K N -0.309 120.040 120.400 -0.085 0.000 2.001 342 K HA -0.129 4.192 4.320 0.002 0.000 0.208 342 K C 1.961 178.567 176.600 0.012 0.000 1.048 342 K CA 1.551 57.827 56.287 -0.019 0.000 0.932 342 K CB -0.224 32.276 32.500 -0.000 0.000 0.715 342 K HN 0.558 nan 8.250 nan 0.000 0.437 343 E N 0.566 120.762 120.200 -0.007 0.000 2.097 343 E HA -0.243 4.108 4.350 0.002 0.000 0.196 343 E C 2.121 178.722 176.600 0.001 0.000 1.000 343 E CA 1.346 57.749 56.400 0.004 0.000 0.804 343 E CB -0.045 29.659 29.700 0.006 0.000 0.740 343 E HN 0.194 nan 8.360 nan 0.000 0.454 344 R N -0.022 120.465 120.500 -0.023 0.000 2.092 344 R HA -0.156 4.184 4.340 0.002 0.000 0.231 344 R C 2.395 178.694 176.300 -0.002 0.000 1.119 344 R CA 1.353 57.431 56.100 -0.036 0.000 0.970 344 R CB -0.211 30.032 30.300 -0.095 0.000 0.864 344 R HN 0.333 nan 8.270 nan 0.000 0.440 345 H N 0.329 119.341 119.070 -0.096 0.000 2.321 345 H HA -0.113 4.444 4.556 0.001 0.000 0.300 345 H C 1.797 177.111 175.328 -0.024 0.000 1.087 345 H CA 2.117 58.130 56.048 -0.058 0.000 1.319 345 H CB 0.227 29.956 29.762 -0.055 0.000 1.379 345 H HN 0.372 nan 8.280 nan 0.000 0.501 346 Q N 0.142 119.952 119.800 0.017 0.000 2.084 346 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 346 Q C 1.925 177.893 176.000 -0.054 0.000 0.978 346 Q CA 1.837 57.620 55.803 -0.034 0.000 0.844 346 Q CB 0.081 28.826 28.738 0.012 0.000 0.898 346 Q HN 0.498 nan 8.270 nan 0.000 0.426 347 D N 0.095 120.477 120.400 -0.030 0.000 2.092 347 D HA -0.158 4.483 4.640 0.002 0.000 0.193 347 D C 1.749 178.028 176.300 -0.035 0.000 0.994 347 D CA 1.022 55.010 54.000 -0.020 0.000 0.828 347 D CB 0.060 40.855 40.800 -0.009 0.000 0.963 347 D HN -0.003 nan 8.370 nan 0.000 0.450 348 K N 0.535 120.899 120.400 -0.059 0.000 2.020 348 K HA -0.177 4.144 4.320 0.002 0.000 0.212 348 K C 2.219 178.780 176.600 -0.066 0.000 1.050 348 K CA 1.199 57.451 56.287 -0.059 0.000 0.929 348 K CB -0.701 31.755 32.500 -0.075 0.000 0.714 348 K HN 0.334 nan 8.250 nan 0.000 0.443 349 Q N 0.646 120.367 119.800 -0.133 0.000 2.124 349 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 349 Q C 2.095 178.081 176.000 -0.023 0.000 0.977 349 Q CA 1.321 57.060 55.803 -0.105 0.000 0.850 349 Q CB 0.030 28.657 28.738 -0.185 0.000 0.901 349 Q HN 0.264 nan 8.270 nan 0.000 0.429 350 K N 0.287 120.675 120.400 -0.021 0.000 2.097 350 K HA -0.114 4.207 4.320 0.002 0.000 0.206 350 K C 1.652 178.293 176.600 0.069 0.000 1.049 350 K CA 0.967 57.272 56.287 0.029 0.000 0.933 350 K CB -0.073 32.433 32.500 0.011 0.000 0.717 350 K HN 0.218 nan 8.250 nan 0.000 0.442 351 N N 1.254 119.975 118.700 0.035 0.000 2.188 351 N HA -0.147 4.594 4.740 0.002 0.000 0.184 351 N C 1.645 177.181 175.510 0.044 0.000 1.018 351 N CA 0.826 53.897 53.050 0.035 0.000 0.858 351 N CB -0.077 38.420 38.487 0.016 0.000 0.989 351 N HN 0.217 nan 8.380 nan 0.000 0.426 352 K N 0.417 120.845 120.400 0.047 0.000 2.009 352 K HA -0.202 4.119 4.320 0.002 0.000 0.210 352 K C 2.056 178.706 176.600 0.084 0.000 1.049 352 K CA 1.129 57.448 56.287 0.053 0.000 0.929 352 K CB -0.396 32.129 32.500 0.042 0.000 0.714 352 K HN 0.175 nan 8.250 nan 0.000 0.440 353 Y N 1.646 121.937 120.300 -0.014 0.000 2.165 353 Y HA -0.214 4.337 4.550 0.002 0.000 0.286 353 Y C 2.132 178.022 175.900 -0.017 0.000 1.155 353 Y CA 1.980 60.073 58.100 -0.012 0.000 1.164 353 Y CB -0.035 38.416 38.460 -0.015 0.000 0.978 353 Y HN 0.036 nan 8.280 nan 0.000 0.513 354 K N 0.070 120.457 120.400 -0.021 0.000 2.057 354 K HA -0.148 4.173 4.320 0.002 0.000 0.207 354 K C 2.018 178.539 176.600 -0.132 0.000 1.049 354 K CA 1.838 58.056 56.287 -0.114 0.000 0.931 354 K CB -0.257 32.240 32.500 -0.005 0.000 0.714 354 K HN 0.381 nan 8.250 nan 0.000 0.440 355 I N 1.184 121.717 120.570 -0.062 0.000 2.142 355 I HA -0.303 3.868 4.170 0.002 0.000 0.240 355 I C 1.703 177.789 176.117 -0.052 0.000 1.078 355 I CA 1.225 62.503 61.300 -0.036 0.000 1.343 355 I CB -0.294 37.707 38.000 0.001 0.000 1.046 355 I HN 0.172 nan 8.210 nan 0.000 0.405 356 D N 0.534 120.899 120.400 -0.058 0.000 2.133 356 D HA -0.230 4.411 4.640 0.002 0.000 0.195 356 D C 2.159 178.387 176.300 -0.120 0.000 0.997 356 D CA 1.149 55.129 54.000 -0.034 0.000 0.840 356 D CB -0.374 40.412 40.800 -0.025 0.000 0.947 356 D HN 0.266 nan 8.370 nan 0.000 0.452 357 R N 0.953 121.251 120.500 -0.338 0.000 2.088 357 R HA -0.096 4.245 4.340 0.002 0.000 0.232 357 R C 0.493 176.370 176.300 -0.704 0.000 1.136 357 R CA 1.217 57.014 56.100 -0.506 0.000 0.926 357 R CB -0.175 29.799 30.300 -0.542 0.000 0.837 357 R HN 0.174 nan 8.270 nan 0.000 0.429 358 S N 1.728 117.161 115.700 -0.445 0.000 2.481 358 S HA 0.055 4.526 4.470 0.002 0.000 0.282 358 S C -0.648 173.755 174.600 -0.328 0.000 1.243 358 S CA -0.430 57.516 58.200 -0.424 0.000 1.078 358 S CB 0.482 63.533 63.200 -0.248 0.000 0.916 358 S HN 0.286 nan 8.310 nan 0.000 0.495 359 H N 3.176 122.138 119.070 -0.180 0.000 2.632 359 H HA 0.339 4.896 4.556 0.001 0.000 0.258 359 H C 0.668 175.915 175.328 -0.134 0.000 1.278 359 H CA -0.581 55.405 56.048 -0.103 0.000 1.352 359 H CB -0.259 29.463 29.762 -0.068 0.000 1.418 359 H HN 0.703 nan 8.280 nan 0.000 0.513 360 H N 0.000 119.116 119.070 0.076 0.000 2.539 360 H HA 0.000 4.557 4.556 0.002 0.000 0.296 360 H CA 0.000 56.072 56.048 0.041 0.000 1.023 360 H CB 0.000 29.775 29.762 0.022 0.000 1.292 360 H HN 0.000 nan 8.280 nan 0.000 0.496