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_A 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 YKIDRS 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 0.000 176.594 176.600 -0.011 0.000 0.988 3 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 E N 1.707 121.905 120.200 -0.004 0.000 2.232 4 E HA 0.350 4.480 4.350 -0.366 0.000 0.264 4 E C -0.810 175.939 176.600 0.249 0.000 0.973 4 E CA -1.167 55.303 56.400 0.117 0.000 0.849 4 E CB 1.342 31.137 29.700 0.158 0.000 1.198 4 E HN 0.376 nan 8.360 nan 0.000 0.407 5 N N 1.911 120.743 118.700 0.219 0.000 2.417 5 N HA 0.350 4.870 4.740 -0.366 0.000 0.274 5 N C -0.982 174.741 175.510 0.354 0.000 0.987 5 N CA -0.341 52.873 53.050 0.273 0.000 0.912 5 N CB 1.349 39.906 38.487 0.117 0.000 1.177 5 N HN 0.273 nan 8.380 nan 0.000 0.490 6 I N 0.995 121.770 120.570 0.341 0.000 2.785 6 I HA 0.391 4.342 4.170 -0.366 0.000 0.302 6 I C -0.091 176.040 176.117 0.024 0.000 1.069 6 I CA -0.759 60.625 61.300 0.140 0.000 1.045 6 I CB 1.825 39.827 38.000 0.003 0.000 1.236 6 I HN 0.465 nan 8.210 nan 0.000 0.429 7 C N 6.471 125.604 119.300 -0.279 0.000 2.535 7 C HA 0.683 4.924 4.460 -0.366 0.000 0.319 7 C C -0.668 174.207 174.990 -0.191 0.000 1.171 7 C CA -0.388 58.392 59.018 -0.397 0.000 1.394 7 C CB 0.598 27.679 27.740 -1.098 0.000 1.990 7 C HN 0.641 nan 8.230 nan 0.000 0.466 8 I N 5.855 126.372 120.570 -0.088 0.000 2.362 8 I HA 0.433 4.383 4.170 -0.366 0.000 0.289 8 I C -0.366 175.799 176.117 0.080 0.000 0.994 8 I CA -0.423 60.859 61.300 -0.030 0.000 1.158 8 I CB 1.816 39.734 38.000 -0.138 0.000 1.315 8 I HN 0.360 nan 8.210 nan 0.000 0.451 9 V N 7.586 127.563 119.914 0.105 0.000 2.427 9 V HA 0.522 4.422 4.120 -0.366 0.000 0.286 9 V C -0.349 175.861 176.094 0.193 0.000 1.034 9 V CA -0.377 61.982 62.300 0.098 0.000 0.893 9 V CB 1.071 32.924 31.823 0.050 0.000 0.982 9 V HN 0.612 nan 8.190 nan 0.000 0.452 10 F N 2.192 122.071 119.950 -0.119 0.000 2.789 10 F HA 0.999 5.306 4.527 -0.366 0.000 0.319 10 F C 0.344 176.069 175.800 -0.124 0.000 1.168 10 F CA -0.272 57.677 58.000 -0.086 0.000 0.934 10 F CB 1.107 40.087 39.000 -0.032 0.000 1.375 10 F HN 1.038 nan 8.300 nan 0.000 0.480 11 G N 0.184 108.854 108.800 -0.216 0.000 2.826 11 G HA2 0.509 4.249 3.960 -0.366 0.000 0.233 11 G HA3 0.509 4.249 3.960 -0.366 0.000 0.233 11 G C 0.440 175.164 174.900 -0.292 0.000 1.296 11 G CA 0.663 45.446 45.100 -0.527 0.000 1.001 11 G HN 3.180 nan 8.290 nan 0.000 0.576 12 G N -1.230 107.423 108.800 -0.246 0.000 2.539 12 G HA2 0.343 4.083 3.960 -0.366 0.000 0.686 12 G HA3 0.343 4.083 3.960 -0.366 0.000 0.686 12 G C 0.378 175.320 174.900 0.070 0.000 1.258 12 G CA 0.604 45.658 45.100 -0.077 0.000 0.846 12 G HN 1.161 nan 8.290 nan 0.000 0.647 13 K N -0.095 120.299 120.400 -0.010 0.000 2.211 13 K HA -0.075 4.025 4.320 -0.366 0.000 0.204 13 K C 2.252 178.839 176.600 -0.023 0.000 1.047 13 K CA 1.548 57.817 56.287 -0.030 0.000 0.935 13 K CB -0.353 32.133 32.500 -0.025 0.000 0.728 13 K HN 0.942 nan 8.250 nan 0.000 0.452 14 S N 0.213 115.930 115.700 0.030 0.000 2.612 14 S HA 0.152 4.402 4.470 -0.366 0.000 0.253 14 S C 1.074 175.691 174.600 0.029 0.000 1.346 14 S CA -0.065 58.151 58.200 0.027 0.000 0.976 14 S CB 1.155 64.380 63.200 0.041 0.000 0.949 14 S HN 0.223 nan 8.310 nan 0.000 0.584 15 A N -0.624 122.208 122.820 0.019 0.000 2.308 15 A HA 0.253 4.354 4.320 -0.366 0.000 0.217 15 A C 1.534 179.155 177.584 0.062 0.000 1.216 15 A CA -0.164 51.892 52.037 0.033 0.000 0.864 15 A CB -0.523 18.477 19.000 0.000 0.000 0.902 15 A HN 0.875 nan 8.150 nan 0.000 0.499 16 E N -0.498 119.728 120.200 0.044 0.000 2.533 16 E HA -0.172 3.958 4.350 -0.366 0.000 0.201 16 E C 1.030 177.685 176.600 0.091 0.000 1.097 16 E CA 0.164 56.579 56.400 0.024 0.000 0.887 16 E CB -0.282 29.390 29.700 -0.048 0.000 0.855 16 E HN 0.761 nan 8.360 nan 0.000 0.540 17 H N 1.720 120.805 119.070 0.024 0.000 2.321 17 H HA -0.148 4.189 4.556 -0.366 0.000 0.295 17 H C 1.885 177.281 175.328 0.114 0.000 1.102 17 H CA 1.667 57.756 56.048 0.069 0.000 1.266 17 H CB 0.361 30.160 29.762 0.061 0.000 1.363 17 H HN 0.101 nan 8.280 nan 0.000 0.492 18 E N -0.563 119.746 120.200 0.180 0.000 2.216 18 E HA -0.058 4.073 4.350 -0.366 0.000 0.192 18 E C 2.494 179.139 176.600 0.075 0.000 0.988 18 E CA 0.651 57.123 56.400 0.120 0.000 0.834 18 E CB 0.049 29.812 29.700 0.105 0.000 0.772 18 E HN 0.328 nan 8.360 nan 0.000 0.479 19 V N 1.012 120.962 119.914 0.059 0.000 2.323 19 V HA -0.199 3.701 4.120 -0.366 0.000 0.244 19 V C 2.537 178.674 176.094 0.071 0.000 1.041 19 V CA 1.743 64.071 62.300 0.047 0.000 1.025 19 V CB -0.520 31.309 31.823 0.010 0.000 0.656 19 V HN 0.228 nan 8.190 nan 0.000 0.451 20 S N -0.012 115.738 115.700 0.084 0.000 2.374 20 S HA -0.192 4.058 4.470 -0.366 0.000 0.227 20 S C 1.931 176.625 174.600 0.157 0.000 1.037 20 S CA 1.744 60.022 58.200 0.130 0.000 1.024 20 S CB -0.286 62.985 63.200 0.117 0.000 0.861 20 S HN 0.447 nan 8.310 nan 0.000 0.456 21 I N 1.221 121.881 120.570 0.150 0.000 2.315 21 I HA -0.105 3.846 4.170 -0.366 0.000 0.248 21 I C 2.353 178.450 176.117 -0.033 0.000 1.117 21 I CA 1.019 62.388 61.300 0.114 0.000 1.404 21 I CB -1.442 36.623 38.000 0.109 0.000 1.071 21 I HN 0.373 nan 8.210 nan 0.000 0.419 22 L N 0.619 121.847 121.223 0.008 0.000 2.056 22 L HA -0.205 3.916 4.340 -0.366 0.000 0.207 22 L C 2.566 179.432 176.870 -0.005 0.000 1.078 22 L CA 1.662 56.503 54.840 0.001 0.000 0.749 22 L CB -0.338 41.738 42.059 0.029 0.000 0.901 22 L HN 0.265 nan 8.230 nan 0.000 0.433 23 T N -0.171 114.394 114.554 0.018 0.000 2.777 23 T HA -0.120 4.010 4.350 -0.366 0.000 0.266 23 T C 1.922 176.585 174.700 -0.063 0.000 1.040 23 T CA 1.113 63.243 62.100 0.049 0.000 1.141 23 T CB -0.294 68.647 68.868 0.122 0.000 0.868 23 T HN 0.493 nan 8.240 nan 0.000 0.444 24 A N 1.478 124.171 122.820 -0.212 0.000 1.883 24 A HA -0.251 3.849 4.320 -0.366 0.000 0.217 24 A C 2.302 179.684 177.584 -0.337 0.000 1.186 24 A CA 2.212 53.970 52.037 -0.464 0.000 0.624 24 A CB -0.959 17.373 19.000 -1.113 0.000 0.822 24 A HN 0.573 nan 8.150 nan 0.000 0.444 25 Q N -0.309 119.345 119.800 -0.243 0.000 2.014 25 Q HA -0.265 3.855 4.340 -0.366 0.000 0.207 25 Q C 1.936 177.898 176.000 -0.063 0.000 0.993 25 Q CA 2.143 57.862 55.803 -0.140 0.000 0.850 25 Q CB -0.240 28.446 28.738 -0.085 0.000 0.916 25 Q HN 0.680 nan 8.270 nan 0.000 0.417 26 N N -0.297 118.402 118.700 -0.002 0.000 2.061 26 N HA -0.172 4.349 4.740 -0.366 0.000 0.193 26 N C 1.788 177.389 175.510 0.151 0.000 1.030 26 N CA 1.654 54.766 53.050 0.103 0.000 0.856 26 N CB -0.506 38.062 38.487 0.135 0.000 1.023 26 N HN 0.147 nan 8.380 nan 0.000 0.424 27 V N 1.499 121.425 119.914 0.019 0.000 2.453 27 V HA -0.098 3.802 4.120 -0.366 0.000 0.247 27 V C 2.409 178.400 176.094 -0.173 0.000 1.048 27 V CA 0.924 63.142 62.300 -0.136 0.000 1.049 27 V CB -0.381 31.271 31.823 -0.284 0.000 0.672 27 V HN 0.230 nan 8.190 nan 0.000 0.457 28 L N 0.226 121.353 121.223 -0.159 0.000 2.056 28 L HA -0.136 3.984 4.340 -0.366 0.000 0.207 28 L C 2.245 179.069 176.870 -0.076 0.000 1.078 28 L CA 1.397 56.154 54.840 -0.139 0.000 0.749 28 L CB -0.568 41.399 42.059 -0.153 0.000 0.901 28 L HN 0.397 nan 8.230 nan 0.000 0.433 29 N N 0.028 118.704 118.700 -0.039 0.000 2.494 29 N HA -0.038 4.482 4.740 -0.366 0.000 0.182 29 N C 1.312 176.834 175.510 0.020 0.000 1.076 29 N CA 1.020 54.067 53.050 -0.006 0.000 0.908 29 N CB 0.112 38.604 38.487 0.009 0.000 0.967 29 N HN 0.240 nan 8.380 nan 0.000 0.449 30 A N -0.007 122.824 122.820 0.018 0.000 2.387 30 A HA 0.298 4.398 4.320 -0.366 0.000 0.234 30 A C 0.657 178.219 177.584 -0.036 0.000 1.253 30 A CA -0.297 51.752 52.037 0.021 0.000 0.894 30 A CB 0.091 19.127 19.000 0.061 0.000 0.963 30 A HN 0.071 nan 8.150 nan 0.000 0.508 31 I N 0.923 121.469 120.570 -0.039 0.000 2.342 31 I HA 0.130 4.080 4.170 -0.366 0.000 0.291 31 I C -0.488 175.687 176.117 0.096 0.000 1.010 31 I CA -0.624 60.680 61.300 0.006 0.000 1.308 31 I CB 1.334 39.294 38.000 -0.067 0.000 1.400 31 I HN 0.055 nan 8.210 nan 0.000 0.488 32 D N 7.432 127.946 120.400 0.190 0.000 2.374 32 D HA 0.032 4.452 4.640 -0.366 0.000 0.240 32 D C 0.827 177.207 176.300 0.134 0.000 1.229 32 D CA -0.115 53.960 54.000 0.124 0.000 0.895 32 D CB 0.869 41.721 40.800 0.086 0.000 1.046 32 D HN 0.251 nan 8.370 nan 0.000 0.498 33 K N 2.636 123.082 120.400 0.077 0.000 2.442 33 K HA -0.074 4.027 4.320 -0.366 0.000 0.198 33 K C 0.630 177.248 176.600 0.029 0.000 1.042 33 K CA 0.453 56.776 56.287 0.058 0.000 0.958 33 K CB 0.278 32.786 32.500 0.015 0.000 0.766 33 K HN 0.509 nan 8.250 nan 0.000 0.474 34 D N 0.586 120.991 120.400 0.009 0.000 2.323 34 D HA -0.028 4.392 4.640 -0.366 0.000 0.209 34 D C 1.172 177.438 176.300 -0.058 0.000 0.973 34 D CA 0.765 54.755 54.000 -0.016 0.000 0.874 34 D CB 0.362 41.151 40.800 -0.018 0.000 0.930 34 D HN 0.261 nan 8.370 nan 0.000 0.521 35 K N -0.963 119.369 120.400 -0.114 0.000 2.367 35 K HA 0.107 4.207 4.320 -0.366 0.000 0.195 35 K C -0.214 176.107 176.600 -0.466 0.000 1.060 35 K CA 0.093 56.192 56.287 -0.313 0.000 1.022 35 K CB 1.105 33.330 32.500 -0.459 0.000 0.894 35 K HN 0.053 nan 8.250 nan 0.000 0.540 36 Y N -0.089 120.233 120.300 0.038 0.000 2.406 36 Y HA 0.246 4.576 4.550 -0.366 0.000 0.340 36 Y C -0.646 175.307 175.900 0.089 0.000 0.975 36 Y CA -1.282 56.857 58.100 0.064 0.000 1.056 36 Y CB 1.518 40.005 38.460 0.045 0.000 1.210 36 Y HN -0.038 nan 8.280 nan 0.000 0.448 37 H N 2.724 121.911 119.070 0.196 0.000 2.604 37 H HA 0.636 4.972 4.556 -0.367 0.000 0.306 37 H C -1.350 174.077 175.328 0.165 0.000 1.075 37 H CA -0.567 55.564 56.048 0.138 0.000 1.357 37 H CB 0.659 30.480 29.762 0.099 0.000 1.426 37 H HN 0.429 nan 8.280 nan 0.000 0.470 38 V N 5.640 125.617 119.914 0.105 0.000 2.409 38 V HA 0.248 4.148 4.120 -0.366 0.000 0.291 38 V C -0.267 175.896 176.094 0.115 0.000 1.020 38 V CA -0.956 61.416 62.300 0.119 0.000 0.848 38 V CB 1.452 33.284 31.823 0.014 0.000 0.990 38 V HN 0.819 nan 8.190 nan 0.000 0.430 39 D N 4.109 124.641 120.400 0.221 0.000 2.272 39 D HA 0.707 5.127 4.640 -0.366 0.000 0.247 39 D C -0.220 176.134 176.300 0.091 0.000 0.990 39 D CA -0.177 53.934 54.000 0.185 0.000 0.931 39 D CB 2.889 43.887 40.800 0.330 0.000 1.195 39 D HN 0.660 nan 8.370 nan 0.000 0.477 40 I N -2.524 118.110 120.570 0.108 0.000 2.828 40 I HA 0.617 4.567 4.170 -0.366 0.000 0.302 40 I C -1.152 175.075 176.117 0.184 0.000 1.101 40 I CA -0.989 60.395 61.300 0.141 0.000 1.031 40 I CB 2.201 40.307 38.000 0.176 0.000 1.231 40 I HN 0.155 nan 8.210 nan 0.000 0.427 41 I N 4.270 124.946 120.570 0.177 0.000 2.498 41 I HA 0.363 4.313 4.170 -0.366 0.000 0.290 41 I C -1.489 174.567 176.117 -0.103 0.000 1.032 41 I CA -0.744 60.602 61.300 0.076 0.000 1.073 41 I CB 2.207 40.227 38.000 0.034 0.000 1.251 41 I HN 0.557 nan 8.210 nan 0.000 0.426 42 Y N 7.261 127.330 120.300 -0.385 0.000 2.377 42 Y HA 0.634 4.963 4.550 -0.367 0.000 0.339 42 Y C -0.861 174.709 175.900 -0.550 0.000 1.011 42 Y CA -1.007 56.627 58.100 -0.777 0.000 1.093 42 Y CB 1.246 39.304 38.460 -0.671 0.000 1.201 42 Y HN 0.360 nan 8.280 nan 0.000 0.455 43 I N 6.514 126.402 120.570 -1.137 0.000 2.330 43 I HA 0.207 4.157 4.170 -0.366 0.000 0.289 43 I C 0.254 175.847 176.117 -0.874 0.000 1.001 43 I CA -0.680 60.073 61.300 -0.912 0.000 1.193 43 I CB 1.417 38.935 38.000 -0.802 0.000 1.345 43 I HN 0.748 nan 8.210 nan 0.000 0.461 44 T N 1.283 115.507 114.554 -0.550 0.000 2.802 44 T HA 0.091 4.221 4.350 -0.366 0.000 0.305 44 T C 1.051 175.644 174.700 -0.178 0.000 1.053 44 T CA -0.386 61.521 62.100 -0.322 0.000 1.058 44 T CB 0.595 69.395 68.868 -0.113 0.000 0.988 44 T HN 0.533 nan 8.240 nan 0.000 0.539 45 N N 1.059 119.637 118.700 -0.203 0.000 2.060 45 N HA -0.121 4.399 4.740 -0.366 0.000 0.195 45 N C 1.179 176.627 175.510 -0.103 0.000 1.028 45 N CA 1.731 54.655 53.050 -0.211 0.000 0.861 45 N CB -0.418 37.926 38.487 -0.238 0.000 1.029 45 N HN 0.659 nan 8.380 nan 0.000 0.428 46 D N -1.046 119.311 120.400 -0.073 0.000 2.378 46 D HA 0.116 4.536 4.640 -0.366 0.000 0.227 46 D C 1.146 177.441 176.300 -0.007 0.000 1.012 46 D CA 0.832 54.813 54.000 -0.031 0.000 0.905 46 D CB -0.290 40.501 40.800 -0.016 0.000 0.895 46 D HN 0.424 nan 8.370 nan 0.000 0.532 47 G N 0.928 109.720 108.800 -0.014 0.000 2.141 47 G HA2 -0.220 3.520 3.960 -0.366 0.000 0.231 47 G HA3 -0.220 3.520 3.960 -0.366 0.000 0.231 47 G C -0.281 174.708 174.900 0.148 0.000 0.984 47 G CA -0.243 44.884 45.100 0.046 0.000 0.660 47 G HN 0.206 nan 8.290 nan 0.000 0.525 48 D N -0.704 119.755 120.400 0.098 0.000 2.329 48 D HA 0.561 4.981 4.640 -0.366 0.000 0.246 48 D C -0.023 176.430 176.300 0.254 0.000 1.111 48 D CA 0.080 54.195 54.000 0.191 0.000 0.941 48 D CB 0.541 41.402 40.800 0.102 0.000 1.169 48 D HN 0.188 nan 8.370 nan 0.000 0.441 49 W N 1.255 122.528 121.300 -0.045 0.000 2.417 49 W HA 0.378 4.819 4.660 -0.365 0.000 0.315 49 W C 0.069 176.595 176.519 0.012 0.000 1.045 49 W CA -0.694 56.630 57.345 -0.035 0.000 1.221 49 W CB 0.909 30.364 29.460 -0.007 0.000 1.309 49 W HN -0.141 nan 8.180 nan 0.000 0.453 50 R N 2.698 123.302 120.500 0.174 0.000 2.534 50 R HA 0.411 4.531 4.340 -0.366 0.000 0.301 50 R C -0.662 175.749 176.300 0.185 0.000 0.961 50 R CA -1.224 54.989 56.100 0.188 0.000 0.871 50 R CB 2.281 32.698 30.300 0.195 0.000 1.170 50 R HN 0.454 nan 8.270 nan 0.000 0.446 51 K N 1.898 122.414 120.400 0.194 0.000 2.206 51 K HA 0.228 4.328 4.320 -0.366 0.000 0.264 51 K C -0.855 175.853 176.600 0.180 0.000 0.967 51 K CA -0.398 56.003 56.287 0.190 0.000 0.844 51 K CB 1.670 34.292 32.500 0.202 0.000 1.099 51 K HN 0.507 nan 8.250 nan 0.000 0.441 52 Q N 3.483 123.377 119.800 0.157 0.000 2.333 52 Q HA 0.277 4.398 4.340 -0.366 0.000 0.267 52 Q C -1.119 174.938 176.000 0.094 0.000 1.012 52 Q CA -0.891 54.977 55.803 0.109 0.000 0.824 52 Q CB 1.210 29.948 28.738 0.001 0.000 1.290 52 Q HN 0.554 nan 8.270 nan 0.000 0.449 53 N N 2.747 121.501 118.700 0.091 0.000 2.487 53 N HA 0.168 4.688 4.740 -0.366 0.000 0.292 53 N C -0.804 174.731 175.510 0.042 0.000 1.108 53 N CA -0.246 52.868 53.050 0.108 0.000 0.956 53 N CB 0.890 39.456 38.487 0.132 0.000 1.176 53 N HN 0.774 nan 8.380 nan 0.000 0.484 54 N N 0.904 119.620 118.700 0.028 0.000 2.586 54 N HA -0.170 4.350 4.740 -0.366 0.000 0.282 54 N C -1.112 174.318 175.510 -0.133 0.000 1.171 54 N CA 0.170 53.126 53.050 -0.157 0.000 0.733 54 N CB -0.806 37.587 38.487 -0.157 0.000 0.910 54 N HN 0.386 nan 8.380 nan 0.000 0.548 55 I N 1.547 122.049 120.570 -0.114 0.000 2.517 55 I HA 0.072 4.022 4.170 -0.366 0.000 0.285 55 I C 1.962 178.019 176.117 -0.101 0.000 1.106 55 I CA 0.585 61.827 61.300 -0.097 0.000 1.402 55 I CB 0.068 38.017 38.000 -0.085 0.000 1.399 55 I HN 0.632 nan 8.210 nan 0.000 0.535 56 T N 1.890 116.396 114.554 -0.080 0.000 2.980 56 T HA 0.377 4.507 4.350 -0.366 0.000 0.252 56 T C 0.734 175.411 174.700 -0.039 0.000 0.962 56 T CA 0.109 62.173 62.100 -0.061 0.000 0.932 56 T CB 0.293 69.126 68.868 -0.058 0.000 1.188 56 T HN 0.515 nan 8.240 nan 0.000 0.500 57 A N 1.506 124.303 122.820 -0.039 0.000 2.304 57 A HA 0.579 4.679 4.320 -0.366 0.000 0.271 57 A C 0.247 177.812 177.584 -0.031 0.000 1.091 57 A CA -0.552 51.468 52.037 -0.028 0.000 0.812 57 A CB 0.225 19.210 19.000 -0.025 0.000 1.056 57 A HN 0.555 nan 8.150 nan 0.000 0.489 58 E N -0.025 120.162 120.200 -0.022 0.000 2.436 58 E HA 0.143 4.273 4.350 -0.366 0.000 0.262 58 E C -0.817 175.766 176.600 -0.028 0.000 1.063 58 E CA 0.037 56.424 56.400 -0.021 0.000 0.944 58 E CB 0.283 29.976 29.700 -0.011 0.000 0.950 58 E HN 0.407 nan 8.360 nan 0.000 0.444 59 I N 4.671 125.221 120.570 -0.033 0.000 2.371 59 I HA 0.093 4.044 4.170 -0.366 0.000 0.282 59 I C 0.415 176.516 176.117 -0.027 0.000 1.031 59 I CA -0.144 61.132 61.300 -0.040 0.000 1.180 59 I CB 1.159 39.120 38.000 -0.065 0.000 1.336 59 I HN 0.620 nan 8.210 nan 0.000 0.467 60 K N 3.040 123.429 120.400 -0.018 0.000 2.314 60 K HA 0.053 4.153 4.320 -0.366 0.000 0.198 60 K C 0.690 177.284 176.600 -0.010 0.000 1.045 60 K CA 0.294 56.575 56.287 -0.010 0.000 0.988 60 K CB 0.359 32.856 32.500 -0.005 0.000 0.783 60 K HN 0.732 nan 8.250 nan 0.000 0.484 61 S N -2.491 113.201 115.700 -0.014 0.000 2.683 61 S HA 0.117 4.368 4.470 -0.366 0.000 0.269 61 S C 0.577 175.167 174.600 -0.016 0.000 1.165 61 S CA -0.756 57.436 58.200 -0.012 0.000 0.840 61 S CB 0.966 64.163 63.200 -0.005 0.000 1.169 61 S HN -0.121 nan 8.310 nan 0.000 0.490 62 T N 1.207 115.755 114.554 -0.011 0.000 2.915 62 T HA -0.005 4.126 4.350 -0.366 0.000 0.269 62 T C 0.926 175.624 174.700 -0.002 0.000 1.071 62 T CA 1.870 63.963 62.100 -0.012 0.000 1.132 62 T CB -0.836 68.030 68.868 -0.003 0.000 0.878 62 T HN 0.616 nan 8.240 nan 0.000 0.479 63 D N 1.395 121.799 120.400 0.008 0.000 2.123 63 D HA -0.086 4.334 4.640 -0.366 0.000 0.196 63 D C 2.061 178.382 176.300 0.036 0.000 0.992 63 D CA 1.035 55.048 54.000 0.021 0.000 0.833 63 D CB -0.111 40.701 40.800 0.020 0.000 0.954 63 D HN 0.506 nan 8.370 nan 0.000 0.455 64 E N -0.524 119.687 120.200 0.017 0.000 2.409 64 E HA -0.013 4.117 4.350 -0.366 0.000 0.198 64 E C 0.195 176.790 176.600 -0.009 0.000 1.024 64 E CA 0.152 56.560 56.400 0.013 0.000 0.861 64 E CB 0.162 29.854 29.700 -0.013 0.000 0.788 64 E HN 0.310 nan 8.360 nan 0.000 0.521 65 L N 0.968 122.186 121.223 -0.008 0.000 2.305 65 L HA 0.176 4.296 4.340 -0.366 0.000 0.281 65 L C 1.061 177.971 176.870 0.066 0.000 1.085 65 L CA -0.152 54.675 54.840 -0.020 0.000 0.813 65 L CB 0.657 42.699 42.059 -0.028 0.000 1.157 65 L HN 0.143 nan 8.230 nan 0.000 0.436 66 H N 3.307 122.369 119.070 -0.012 0.000 2.428 66 H HA -0.033 4.304 4.556 -0.366 0.000 0.296 66 H C 1.153 176.456 175.328 -0.043 0.000 1.062 66 H CA 0.316 56.360 56.048 -0.007 0.000 1.350 66 H CB 0.359 30.138 29.762 0.027 0.000 1.403 66 H HN 0.528 nan 8.280 nan 0.000 0.533 67 L N -0.541 120.682 121.223 -0.000 0.000 4.932 67 L HA -0.463 3.657 4.340 -0.366 0.000 0.053 67 L C 1.651 178.597 176.870 0.128 0.000 3.391 67 L CA 1.944 56.603 54.840 -0.301 0.000 1.344 67 L CB -0.950 40.806 42.059 -0.505 0.000 3.088 67 L HN 0.318 nan 8.230 nan 0.000 0.942 68 E N 0.509 120.825 120.200 0.193 0.000 2.268 68 E HA -0.066 4.064 4.350 -0.366 0.000 0.195 68 E C 0.517 177.208 176.600 0.152 0.000 0.995 68 E CA 1.041 57.589 56.400 0.247 0.000 0.836 68 E CB -0.199 29.617 29.700 0.193 0.000 0.763 68 E HN 0.400 nan 8.360 nan 0.000 0.491 69 N N 1.246 120.014 118.700 0.113 0.000 2.714 69 N HA 0.114 4.634 4.740 -0.366 0.000 0.298 69 N C -0.077 175.485 175.510 0.086 0.000 1.298 69 N CA 0.053 53.140 53.050 0.062 0.000 1.007 69 N CB 1.034 39.516 38.487 -0.009 0.000 1.318 69 N HN 0.064 nan 8.380 nan 0.000 0.516 70 G N -0.160 108.734 108.800 0.156 0.000 2.583 70 G HA2 0.198 3.938 3.960 -0.366 0.000 0.280 70 G HA3 0.198 3.938 3.960 -0.366 0.000 0.280 70 G C -0.052 174.933 174.900 0.143 0.000 1.376 70 G CA -0.438 44.778 45.100 0.193 0.000 1.043 70 G HN 0.094 nan 8.290 nan 0.000 0.538 71 E N 0.448 120.737 120.200 0.148 0.000 2.299 71 E HA 0.324 4.454 4.350 -0.366 0.000 0.272 71 E C 0.357 177.033 176.600 0.126 0.000 1.043 71 E CA -0.142 56.331 56.400 0.121 0.000 0.895 71 E CB 1.091 30.863 29.700 0.120 0.000 1.011 71 E HN 0.522 nan 8.360 nan 0.000 0.432 72 A N 4.183 127.065 122.820 0.102 0.000 2.545 72 A HA 0.111 4.211 4.320 -0.366 0.000 0.253 72 A C -0.185 177.460 177.584 0.102 0.000 1.074 72 A CA -0.104 51.994 52.037 0.102 0.000 0.760 72 A CB -0.124 18.920 19.000 0.073 0.000 1.005 72 A HN 0.476 nan 8.150 nan 0.000 0.506 73 L N 2.668 123.970 121.223 0.131 0.000 2.333 73 L HA 0.479 4.599 4.340 -0.366 0.000 0.280 73 L C -0.364 176.534 176.870 0.047 0.000 1.004 73 L CA -0.196 54.716 54.840 0.121 0.000 0.820 73 L CB 1.588 43.775 42.059 0.213 0.000 1.247 73 L HN 0.647 nan 8.230 nan 0.000 0.416 74 E N 5.063 125.262 120.200 -0.001 0.000 2.259 74 E HA 0.209 4.339 4.350 -0.366 0.000 0.281 74 E C -0.274 176.244 176.600 -0.136 0.000 1.037 74 E CA -0.488 55.868 56.400 -0.074 0.000 0.854 74 E CB 1.325 30.996 29.700 -0.048 0.000 1.051 74 E HN 0.453 nan 8.360 nan 0.000 0.409 75 I N 3.341 123.734 120.570 -0.296 0.000 2.662 75 I HA -0.097 3.853 4.170 -0.366 0.000 0.285 75 I C 0.887 176.891 176.117 -0.188 0.000 1.161 75 I CA 0.985 62.057 61.300 -0.381 0.000 1.415 75 I CB -1.062 36.592 38.000 -0.576 0.000 1.385 75 I HN 0.463 nan 8.210 nan 0.000 0.552 76 S N 5.707 121.342 115.700 -0.108 0.000 2.655 76 S HA 0.247 4.497 4.470 -0.366 0.000 0.266 76 S C 0.407 175.006 174.600 -0.000 0.000 1.149 76 S CA -0.869 57.304 58.200 -0.046 0.000 0.818 76 S CB 1.448 64.630 63.200 -0.030 0.000 1.130 76 S HN 0.466 nan 8.310 nan 0.000 0.476 77 Q N -0.218 119.588 119.800 0.010 0.000 2.217 77 Q HA -0.143 3.977 4.340 -0.366 0.000 0.209 77 Q C 1.734 177.759 176.000 0.042 0.000 0.988 77 Q CA 1.381 57.200 55.803 0.028 0.000 0.878 77 Q CB -0.742 28.008 28.738 0.019 0.000 0.909 77 Q HN 0.639 nan 8.270 nan 0.000 0.424 78 L N 0.578 121.824 121.223 0.039 0.000 2.275 78 L HA -0.089 4.031 4.340 -0.366 0.000 0.215 78 L C 1.915 178.850 176.870 0.108 0.000 1.119 78 L CA 0.952 55.824 54.840 0.052 0.000 0.790 78 L CB -0.378 41.708 42.059 0.045 0.000 0.919 78 L HN 0.166 nan 8.230 nan 0.000 0.443 79 L N -0.778 120.530 121.223 0.141 0.000 2.456 79 L HA -0.193 3.927 4.340 -0.366 0.000 0.224 79 L C 2.278 179.324 176.870 0.293 0.000 1.148 79 L CA 1.179 56.163 54.840 0.241 0.000 0.825 79 L CB -1.125 41.065 42.059 0.219 0.000 0.937 79 L HN 0.406 nan 8.230 nan 0.000 0.450 80 K N 0.660 121.169 120.400 0.182 0.000 2.116 80 K HA -0.083 4.017 4.320 -0.366 0.000 0.203 80 K C 0.811 177.427 176.600 0.028 0.000 1.052 80 K CA 0.331 56.710 56.287 0.153 0.000 0.952 80 K CB 0.317 32.860 32.500 0.073 0.000 0.729 80 K HN 0.171 nan 8.250 nan 0.000 0.446 81 E N 1.302 121.465 120.200 -0.062 0.000 2.223 81 E HA 0.017 4.148 4.350 -0.366 0.000 0.282 81 E C -1.076 175.205 176.600 -0.532 0.000 1.046 81 E CA -0.321 55.928 56.400 -0.252 0.000 0.857 81 E CB 1.131 30.762 29.700 -0.115 0.000 1.055 81 E HN 0.093 nan 8.360 nan 0.000 0.409 82 S N 2.363 117.526 115.700 -0.896 0.000 2.617 82 S HA 0.042 4.292 4.470 -0.366 0.000 0.269 82 S C 1.204 175.619 174.600 -0.307 0.000 1.292 82 S CA 0.026 57.711 58.200 -0.858 0.000 1.010 82 S CB 1.208 63.915 63.200 -0.822 0.000 0.944 82 S HN 0.607 nan 8.310 nan 0.000 0.536 83 S N 2.240 117.884 115.700 -0.093 0.000 2.507 83 S HA -0.093 4.158 4.470 -0.366 0.000 0.235 83 S C 1.812 176.361 174.600 -0.086 0.000 0.988 83 S CA 0.966 59.167 58.200 0.001 0.000 0.944 83 S CB -0.866 62.435 63.200 0.167 0.000 0.762 83 S HN 0.902 nan 8.310 nan 0.000 0.526 84 S N 0.970 116.441 115.700 -0.381 0.000 2.442 84 S HA 0.275 4.525 4.470 -0.366 0.000 0.236 84 S C 1.796 176.274 174.600 -0.203 0.000 1.007 84 S CA 0.835 58.792 58.200 -0.405 0.000 0.965 84 S CB -0.886 61.906 63.200 -0.679 0.000 0.773 84 S HN 1.417 nan 8.310 nan 0.000 0.504 85 G N -0.260 108.427 108.800 -0.189 0.000 2.201 85 G HA2 -0.145 3.596 3.960 -0.366 0.000 0.212 85 G HA3 -0.145 3.596 3.960 -0.366 0.000 0.212 85 G C -0.162 174.647 174.900 -0.153 0.000 0.994 85 G CA -0.138 44.881 45.100 -0.135 0.000 0.644 85 G HN 0.501 nan 8.290 nan 0.000 0.508 86 Q N 0.939 120.614 119.800 -0.209 0.000 2.257 86 Q HA 0.479 4.599 4.340 -0.366 0.000 0.262 86 Q C -2.594 173.264 176.000 -0.236 0.000 0.997 86 Q CA -1.962 53.733 55.803 -0.180 0.000 0.873 86 Q CB 2.170 30.814 28.738 -0.157 0.000 1.312 86 Q HN 0.218 nan 8.270 nan 0.000 0.450 87 P HA -0.049 nan 4.420 nan 0.000 0.266 87 P C -0.739 176.476 177.300 -0.143 0.000 1.195 87 P CA 0.418 63.427 63.100 -0.151 0.000 0.768 87 P CB 0.137 31.804 31.700 -0.055 0.000 0.838 88 Y N 1.100 121.377 120.300 -0.039 0.000 2.610 88 Y HA -0.064 4.267 4.550 -0.365 0.000 0.332 88 Y C 1.945 177.809 175.900 -0.060 0.000 1.201 88 Y CA 0.346 58.420 58.100 -0.042 0.000 1.465 88 Y CB 0.078 38.503 38.460 -0.058 0.000 1.283 88 Y HN 0.405 nan 8.280 nan 0.000 0.563 89 D N 1.965 122.450 120.400 0.142 0.000 2.289 89 D HA 0.139 4.560 4.640 -0.366 0.000 0.207 89 D C 0.167 176.471 176.300 0.006 0.000 0.966 89 D CA 0.778 54.815 54.000 0.062 0.000 0.868 89 D CB 0.392 41.244 40.800 0.087 0.000 0.943 89 D HN 0.510 nan 8.370 nan 0.000 0.514 90 A N 0.119 122.945 122.820 0.010 0.000 2.577 90 A HA 0.504 4.604 4.320 -0.366 0.000 0.297 90 A C -1.275 176.223 177.584 -0.143 0.000 1.060 90 A CA -0.588 51.393 52.037 -0.094 0.000 0.697 90 A CB 1.570 20.509 19.000 -0.101 0.000 1.281 90 A HN -0.104 nan 8.150 nan 0.000 0.402 91 V N 1.431 121.205 119.914 -0.233 0.000 2.555 91 V HA 0.631 4.532 4.120 -0.366 0.000 0.302 91 V C -1.221 174.795 176.094 -0.129 0.000 1.038 91 V CA -0.374 61.748 62.300 -0.297 0.000 0.887 91 V CB 1.673 33.148 31.823 -0.579 0.000 0.991 91 V HN 0.799 nan 8.190 nan 0.000 0.434 92 F N 7.345 127.189 119.950 -0.177 0.000 2.366 92 F HA 0.569 4.872 4.527 -0.372 0.000 0.366 92 F C -2.365 173.408 175.800 -0.046 0.000 1.096 92 F CA -3.067 54.865 58.000 -0.114 0.000 1.060 92 F CB 1.956 40.862 39.000 -0.157 0.000 1.282 92 F HN 0.290 nan 8.300 nan 0.000 0.450 93 P HA 0.219 nan 4.420 nan 0.000 0.284 93 P C -0.634 176.773 177.300 0.178 0.000 1.343 93 P CA 0.034 63.278 63.100 0.240 0.000 0.826 93 P CB 0.787 32.631 31.700 0.240 0.000 0.956 94 L N 6.006 127.314 121.223 0.141 0.000 2.719 94 L HA 0.380 4.501 4.340 -0.366 0.000 0.236 94 L C 0.516 177.460 176.870 0.124 0.000 1.221 94 L CA -0.174 54.728 54.840 0.103 0.000 1.048 94 L CB -0.119 41.963 42.059 0.039 0.000 1.364 94 L HN 0.335 nan 8.230 nan 0.000 0.447 95 L N -2.929 118.345 121.223 0.086 0.000 2.420 95 L HA 0.400 4.520 4.340 -0.366 0.000 0.260 95 L C 0.732 177.656 176.870 0.090 0.000 1.508 95 L CA -0.679 54.211 54.840 0.084 0.000 0.835 95 L CB 0.067 42.123 42.059 -0.005 0.000 1.018 95 L HN 0.268 nan 8.230 nan 0.000 0.520 96 H N 2.865 121.939 119.070 0.006 0.000 1.458 96 H HA -0.270 4.065 4.556 -0.368 0.000 0.090 96 H C 0.993 176.307 175.328 -0.023 0.000 0.969 96 H CA 2.561 58.609 56.048 -0.001 0.000 1.900 96 H CB -0.063 29.706 29.762 0.013 0.000 2.257 96 H HN 0.748 nan 8.280 nan 0.000 0.961 97 G N 2.115 110.980 108.800 0.107 0.000 4.232 97 G HA2 0.328 4.068 3.960 -0.366 0.000 0.304 97 G HA3 0.328 4.068 3.960 -0.366 0.000 0.304 97 G C -2.131 172.771 174.900 0.002 0.000 1.295 97 G CA -0.775 44.338 45.100 0.022 0.000 1.398 97 G HN 0.251 nan 8.290 nan 0.000 0.571 98 P HA -0.158 nan 4.420 nan 0.000 0.288 98 P C 0.250 177.541 177.300 -0.015 0.000 1.839 98 P CA 0.358 63.445 63.100 -0.022 0.000 1.590 98 P CB 0.316 31.986 31.700 -0.050 0.000 0.616 99 N N -0.477 118.214 118.700 -0.016 0.000 2.455 99 N HA 0.350 4.870 4.740 -0.366 0.000 0.280 99 N C 1.021 176.522 175.510 -0.015 0.000 1.055 99 N CA 0.113 53.157 53.050 -0.010 0.000 0.961 99 N CB 0.787 39.271 38.487 -0.004 0.000 1.121 99 N HN 0.746 nan 8.380 nan 0.000 0.476 100 G N 1.094 109.887 108.800 -0.012 0.000 5.219 100 G HA2 -0.267 3.473 3.960 -0.366 0.000 0.267 100 G HA3 -0.267 3.473 3.960 -0.366 0.000 0.267 100 G C -0.379 174.509 174.900 -0.020 0.000 1.495 100 G CA 0.535 45.626 45.100 -0.016 0.000 0.988 100 G HN 0.966 nan 8.290 nan 0.000 0.707 101 E N -0.300 119.882 120.200 -0.031 0.000 2.389 101 E HA 0.361 4.492 4.350 -0.366 0.000 0.281 101 E C -1.949 174.621 176.600 -0.051 0.000 1.111 101 E CA -0.666 55.713 56.400 -0.036 0.000 0.869 101 E CB 1.108 30.785 29.700 -0.039 0.000 1.259 101 E HN 0.229 nan 8.360 nan 0.000 0.434 102 D N -0.154 120.215 120.400 -0.052 0.000 2.423 102 D HA 0.343 4.763 4.640 -0.366 0.000 0.238 102 D C 0.932 177.181 176.300 -0.084 0.000 1.142 102 D CA 2.284 56.240 54.000 -0.072 0.000 0.884 102 D CB 1.202 41.962 40.800 -0.067 0.000 1.199 102 D HN 0.734 nan 8.370 nan 0.000 0.438 103 G N 1.354 110.088 108.800 -0.109 0.000 2.313 103 G HA2 -0.342 3.398 3.960 -0.366 0.000 0.215 103 G HA3 -0.342 3.398 3.960 -0.366 0.000 0.215 103 G C 1.252 176.067 174.900 -0.142 0.000 1.023 103 G CA 0.984 46.017 45.100 -0.112 0.000 0.626 103 G HN 0.618 nan 8.290 nan 0.000 0.503 104 T N -0.203 114.271 114.554 -0.134 0.000 2.701 104 T HA 0.083 4.213 4.350 -0.366 0.000 0.263 104 T C 2.314 176.882 174.700 -0.220 0.000 1.040 104 T CA 1.867 63.884 62.100 -0.138 0.000 1.147 104 T CB -0.169 68.639 68.868 -0.099 0.000 0.865 104 T HN 0.658 nan 8.240 nan 0.000 0.426 105 I N 1.891 122.287 120.570 -0.290 0.000 2.252 105 I HA -0.090 3.860 4.170 -0.366 0.000 0.245 105 I C 2.515 178.149 176.117 -0.805 0.000 1.102 105 I CA 1.375 62.374 61.300 -0.502 0.000 1.385 105 I CB -0.471 37.223 38.000 -0.509 0.000 1.064 105 I HN 0.146 nan 8.210 nan 0.000 0.414 106 Q N 0.424 119.844 119.800 -0.633 0.000 2.152 106 Q HA -0.132 3.988 4.340 -0.366 0.000 0.206 106 Q C 2.262 178.023 176.000 -0.397 0.000 0.985 106 Q CA 1.785 57.180 55.803 -0.680 0.000 0.863 106 Q CB -1.099 27.358 28.738 -0.469 0.000 0.904 106 Q HN 0.613 nan 8.270 nan 0.000 0.422 107 G N 0.437 109.086 108.800 -0.252 0.000 2.418 107 G HA2 -0.254 3.486 3.960 -0.366 0.000 0.217 107 G HA3 -0.254 3.486 3.960 -0.366 0.000 0.217 107 G C 1.362 176.197 174.900 -0.108 0.000 1.158 107 G CA 0.657 45.679 45.100 -0.130 0.000 0.771 107 G HN 0.349 nan 8.290 nan 0.000 0.545 108 L N -0.651 120.459 121.223 -0.188 0.000 2.012 108 L HA -0.081 4.039 4.340 -0.366 0.000 0.210 108 L C 2.670 179.566 176.870 0.044 0.000 1.073 108 L CA 1.488 56.260 54.840 -0.113 0.000 0.748 108 L CB -0.231 41.718 42.059 -0.184 0.000 0.891 108 L HN 0.171 nan 8.230 nan 0.000 0.431 109 F N 0.281 120.188 119.950 -0.072 0.000 2.146 109 F HA -0.164 4.142 4.527 -0.368 0.000 0.298 109 F C 2.679 178.519 175.800 0.067 0.000 1.096 109 F CA 0.864 58.849 58.000 -0.025 0.000 1.275 109 F CB -0.996 37.912 39.000 -0.153 0.000 1.008 109 F HN 0.141 nan 8.300 nan 0.000 0.480 110 E N 0.379 120.721 120.200 0.236 0.000 2.017 110 E HA -0.158 3.972 4.350 -0.366 0.000 0.193 110 E C 2.566 179.262 176.600 0.160 0.000 0.997 110 E CA 1.405 57.945 56.400 0.232 0.000 0.804 110 E CB -0.908 28.896 29.700 0.175 0.000 0.757 110 E HN 0.189 nan 8.360 nan 0.000 0.448 111 V N 1.854 121.829 119.914 0.101 0.000 2.317 111 V HA -0.261 3.639 4.120 -0.366 0.000 0.251 111 V C 2.430 178.578 176.094 0.090 0.000 1.065 111 V CA 1.611 63.955 62.300 0.074 0.000 1.049 111 V CB -0.481 31.363 31.823 0.036 0.000 0.651 111 V HN 0.247 nan 8.190 nan 0.000 0.450 112 L N -0.541 120.753 121.223 0.119 0.000 2.554 112 L HA 0.069 4.189 4.340 -0.366 0.000 0.226 112 L C 1.174 178.126 176.870 0.137 0.000 1.137 112 L CA 0.733 55.645 54.840 0.119 0.000 0.863 112 L CB -0.329 41.813 42.059 0.139 0.000 0.985 112 L HN 0.434 nan 8.230 nan 0.000 0.451 113 D N 0.089 120.595 120.400 0.176 0.000 2.947 113 D HA -0.146 4.274 4.640 -0.366 0.000 0.224 113 D C -0.472 175.929 176.300 0.169 0.000 1.132 113 D CA 0.273 54.403 54.000 0.216 0.000 0.801 113 D CB -1.081 39.825 40.800 0.176 0.000 1.097 113 D HN -0.037 nan 8.370 nan 0.000 0.431 114 V N 1.856 121.840 119.914 0.116 0.000 2.407 114 V HA 0.469 4.369 4.120 -0.366 0.000 0.278 114 V C -1.696 174.313 176.094 -0.142 0.000 1.037 114 V CA -1.126 61.142 62.300 -0.053 0.000 0.900 114 V CB 1.638 33.401 31.823 -0.101 0.000 0.983 114 V HN 0.068 nan 8.190 nan 0.000 0.459 115 P HA 0.292 nan 4.420 nan 0.000 0.282 115 P C -1.477 175.676 177.300 -0.245 0.000 1.262 115 P CA 0.015 62.833 63.100 -0.469 0.000 0.773 115 P CB 0.374 31.711 31.700 -0.605 0.000 0.879 116 Y N 0.728 120.896 120.300 -0.219 0.000 2.576 116 Y HA 0.650 4.979 4.550 -0.368 0.000 0.346 116 Y C -0.792 174.994 175.900 -0.191 0.000 1.018 116 Y CA -1.757 56.209 58.100 -0.223 0.000 1.050 116 Y CB 0.632 39.051 38.460 -0.069 0.000 1.280 116 Y HN 0.038 nan 8.280 nan 0.000 0.474 117 V N 3.094 122.918 119.914 -0.150 0.000 2.686 117 V HA 0.692 4.593 4.120 -0.366 0.000 0.295 117 V C 0.753 176.741 176.094 -0.178 0.000 1.057 117 V CA 0.765 62.844 62.300 -0.367 0.000 1.012 117 V CB 0.412 31.670 31.823 -0.941 0.000 1.006 117 V HN 1.428 nan 8.190 nan 0.000 0.477 118 G N 4.553 113.237 108.800 -0.194 0.000 2.548 118 G HA2 -0.184 3.556 3.960 -0.366 0.000 0.208 118 G HA3 -0.184 3.556 3.960 -0.366 0.000 0.208 118 G C -0.354 174.549 174.900 0.005 0.000 1.308 118 G CA -0.510 44.529 45.100 -0.102 0.000 0.924 118 G HN 0.670 nan 8.290 nan 0.000 0.540 119 N N 1.389 120.095 118.700 0.011 0.000 2.492 119 N HA 0.402 4.922 4.740 -0.366 0.000 0.262 119 N C 1.101 176.712 175.510 0.167 0.000 1.202 119 N CA 0.820 53.884 53.050 0.023 0.000 0.926 119 N CB 1.079 39.540 38.487 -0.044 0.000 1.078 119 N HN 1.012 nan 8.380 nan 0.000 0.454 120 G N 0.546 109.445 108.800 0.166 0.000 2.525 120 G HA2 0.165 3.906 3.960 -0.366 0.000 0.276 120 G HA3 0.165 3.906 3.960 -0.366 0.000 0.276 120 G C 1.253 176.190 174.900 0.062 0.000 1.388 120 G CA -0.454 44.780 45.100 0.223 0.000 1.050 120 G HN 0.306 nan 8.290 nan 0.000 0.520 121 V N -0.423 119.516 119.914 0.041 0.000 2.283 121 V HA -0.081 3.819 4.120 -0.366 0.000 0.243 121 V C 2.744 178.818 176.094 -0.033 0.000 1.039 121 V CA 1.348 63.637 62.300 -0.018 0.000 1.016 121 V CB -0.674 31.139 31.823 -0.016 0.000 0.650 121 V HN 0.419 nan 8.190 nan 0.000 0.449 122 L N 1.067 122.274 121.223 -0.028 0.000 2.046 122 L HA -0.135 3.985 4.340 -0.366 0.000 0.208 122 L C 2.603 179.435 176.870 -0.064 0.000 1.077 122 L CA 2.594 57.406 54.840 -0.046 0.000 0.747 122 L CB -0.723 41.309 42.059 -0.046 0.000 0.896 122 L HN 0.535 nan 8.230 nan 0.000 0.432 123 S N -1.567 114.093 115.700 -0.067 0.000 2.458 123 S HA 0.097 4.348 4.470 -0.366 0.000 0.223 123 S C 2.046 176.596 174.600 -0.083 0.000 1.019 123 S CA 0.422 58.568 58.200 -0.091 0.000 0.937 123 S CB -0.447 62.678 63.200 -0.125 0.000 0.788 123 S HN 0.390 nan 8.310 nan 0.000 0.511 124 A N 2.194 124.973 122.820 -0.068 0.000 1.873 124 A HA 0.405 4.505 4.320 -0.366 0.000 0.215 124 A C 2.547 180.088 177.584 -0.073 0.000 1.186 124 A CA 1.563 53.557 52.037 -0.071 0.000 0.616 124 A CB -1.527 17.431 19.000 -0.071 0.000 0.823 124 A HN 0.856 nan 8.150 nan 0.000 0.442 125 A N 0.444 123.223 122.820 -0.070 0.000 1.902 125 A HA -0.116 3.984 4.320 -0.366 0.000 0.217 125 A C 2.491 180.030 177.584 -0.075 0.000 1.181 125 A CA 2.457 54.454 52.037 -0.067 0.000 0.623 125 A CB -1.009 17.954 19.000 -0.061 0.000 0.818 125 A HN 0.835 nan 8.150 nan 0.000 0.443 126 S N 0.655 116.304 115.700 -0.085 0.000 2.368 126 S HA -0.152 4.098 4.470 -0.366 0.000 0.224 126 S C 1.962 176.486 174.600 -0.126 0.000 1.029 126 S CA 1.518 59.653 58.200 -0.108 0.000 0.988 126 S CB -0.902 62.226 63.200 -0.119 0.000 0.838 126 S HN 0.933 nan 8.310 nan 0.000 0.462 127 S N 0.421 116.055 115.700 -0.109 0.000 2.607 127 S HA 0.194 4.444 4.470 -0.366 0.000 0.224 127 S C 1.428 175.981 174.600 -0.078 0.000 0.969 127 S CA 0.362 58.503 58.200 -0.099 0.000 0.927 127 S CB -0.379 62.782 63.200 -0.064 0.000 0.772 127 S HN 0.320 nan 8.310 nan 0.000 0.533 128 M N 2.134 121.690 119.600 -0.073 0.000 2.556 128 M HA 0.314 4.574 4.480 -0.366 0.000 0.245 128 M C -0.130 176.132 176.300 -0.064 0.000 1.128 128 M CA 0.141 55.407 55.300 -0.057 0.000 1.069 128 M CB 0.040 32.611 32.600 -0.048 0.000 1.469 128 M HN 0.131 nan 8.290 nan 0.000 0.494 129 D N 0.282 120.631 120.400 -0.085 0.000 2.441 129 D HA 0.149 4.570 4.640 -0.366 0.000 0.231 129 D C 0.277 176.502 176.300 -0.126 0.000 1.073 129 D CA 0.059 54.006 54.000 -0.090 0.000 0.850 129 D CB 0.862 41.613 40.800 -0.083 0.000 1.062 129 D HN 0.189 nan 8.370 nan 0.000 0.524 130 K N 2.352 122.680 120.400 -0.120 0.000 2.280 130 K HA -0.126 3.975 4.320 -0.366 0.000 0.202 130 K C 1.532 178.006 176.600 -0.210 0.000 1.047 130 K CA 0.487 56.679 56.287 -0.157 0.000 0.942 130 K CB 0.421 32.843 32.500 -0.131 0.000 0.739 130 K HN 0.293 nan 8.250 nan 0.000 0.457 131 L N 0.496 121.619 121.223 -0.166 0.000 2.102 131 L HA -0.040 4.080 4.340 -0.366 0.000 0.202 131 L C 1.975 178.748 176.870 -0.161 0.000 1.076 131 L CA 1.290 56.037 54.840 -0.156 0.000 0.761 131 L CB -0.397 41.620 42.059 -0.070 0.000 0.921 131 L HN -0.173 nan 8.230 nan 0.000 0.444 132 V N -0.001 119.826 119.914 -0.144 0.000 2.343 132 V HA -0.341 3.559 4.120 -0.366 0.000 0.247 132 V C 2.690 178.632 176.094 -0.253 0.000 1.051 132 V CA 2.174 64.385 62.300 -0.150 0.000 1.036 132 V CB -0.572 31.175 31.823 -0.125 0.000 0.654 132 V HN 0.575 nan 8.190 nan 0.000 0.451 133 M N -0.361 119.038 119.600 -0.336 0.000 2.117 133 M HA -0.245 4.015 4.480 -0.366 0.000 0.262 133 M C 2.241 178.043 176.300 -0.829 0.000 1.065 133 M CA 1.950 56.892 55.300 -0.596 0.000 1.114 133 M CB -0.209 32.086 32.600 -0.508 0.000 1.361 133 M HN 0.199 nan 8.290 nan 0.000 0.408 134 K N -0.296 119.787 120.400 -0.529 0.000 2.211 134 K HA -0.151 3.949 4.320 -0.366 0.000 0.203 134 K C 1.946 178.437 176.600 -0.182 0.000 1.050 134 K CA 1.444 57.483 56.287 -0.412 0.000 0.945 134 K CB -0.059 32.083 32.500 -0.596 0.000 0.732 134 K HN 0.566 nan 8.250 nan 0.000 0.451 135 Q N 0.444 120.165 119.800 -0.131 0.000 2.123 135 Q HA -0.039 4.082 4.340 -0.366 0.000 0.199 135 Q C 2.047 178.058 176.000 0.018 0.000 0.966 135 Q CA 0.890 56.703 55.803 0.017 0.000 0.845 135 Q CB 0.026 28.776 28.738 0.019 0.000 0.907 135 Q HN 0.263 nan 8.270 nan 0.000 0.439 136 L N -0.474 120.687 121.223 -0.104 0.000 2.056 136 L HA -0.126 3.994 4.340 -0.366 0.000 0.207 136 L C 2.121 179.066 176.870 0.124 0.000 1.078 136 L CA 1.237 56.050 54.840 -0.045 0.000 0.749 136 L CB -0.417 41.549 42.059 -0.155 0.000 0.901 136 L HN 0.237 nan 8.230 nan 0.000 0.433 137 F N -0.008 119.967 119.950 0.043 0.000 2.186 137 F HA -0.189 4.123 4.527 -0.358 0.000 0.299 137 F C 2.669 178.521 175.800 0.087 0.000 1.090 137 F CA 0.664 58.693 58.000 0.049 0.000 1.307 137 F CB -0.136 38.869 39.000 0.010 0.000 1.019 137 F HN 0.133 nan 8.300 nan 0.000 0.489 138 E N 0.122 120.495 120.200 0.288 0.000 2.058 138 E HA -0.313 3.817 4.350 -0.366 0.000 0.194 138 E C 1.958 178.671 176.600 0.190 0.000 0.997 138 E CA 1.559 58.095 56.400 0.228 0.000 0.801 138 E CB -0.192 29.644 29.700 0.227 0.000 0.746 138 E HN 0.475 nan 8.360 nan 0.000 0.450 139 H N -0.296 118.841 119.070 0.111 0.000 2.421 139 H HA -0.035 4.300 4.556 -0.368 0.000 0.298 139 H C 1.988 177.369 175.328 0.088 0.000 1.087 139 H CA 1.664 57.761 56.048 0.083 0.000 1.330 139 H CB 0.138 29.935 29.762 0.059 0.000 1.388 139 H HN -0.093 nan 8.280 nan 0.000 0.526 140 R N -0.244 120.389 120.500 0.221 0.000 2.307 140 R HA 0.071 4.191 4.340 -0.366 0.000 0.199 140 R C 0.958 177.305 176.300 0.078 0.000 1.000 140 R CA 0.882 57.075 56.100 0.154 0.000 1.023 140 R CB 0.036 30.459 30.300 0.206 0.000 0.908 140 R HN 0.561 nan 8.270 nan 0.000 0.473 141 G N -0.528 108.317 108.800 0.075 0.000 2.131 141 G HA2 -0.226 3.514 3.960 -0.366 0.000 0.223 141 G HA3 -0.226 3.514 3.960 -0.366 0.000 0.223 141 G C -0.238 174.707 174.900 0.075 0.000 0.990 141 G CA -0.031 45.101 45.100 0.052 0.000 0.671 141 G HN 0.201 nan 8.290 nan 0.000 0.521 142 L N 1.959 123.247 121.223 0.109 0.000 2.326 142 L HA 0.477 4.597 4.340 -0.366 0.000 0.278 142 L C -1.394 175.547 176.870 0.119 0.000 1.092 142 L CA -2.087 52.803 54.840 0.084 0.000 0.810 142 L CB 1.272 43.342 42.059 0.018 0.000 1.153 142 L HN -0.002 nan 8.230 nan 0.000 0.439 143 P HA 0.233 nan 4.420 nan 0.000 0.278 143 P C -1.615 175.840 177.300 0.258 0.000 1.238 143 P CA -0.492 62.704 63.100 0.159 0.000 0.794 143 P CB 1.210 32.950 31.700 0.066 0.000 0.955 144 Q N 0.960 120.980 119.800 0.368 0.000 2.418 144 Q HA 0.442 4.562 4.340 -0.366 0.000 0.282 144 Q C -0.491 175.702 176.000 0.322 0.000 1.044 144 Q CA -1.121 54.900 55.803 0.364 0.000 0.813 144 Q CB 1.669 30.573 28.738 0.278 0.000 1.428 144 Q HN 0.304 nan 8.270 nan 0.000 0.402 145 L N 1.975 123.262 121.223 0.107 0.000 2.483 145 L HA 0.166 4.286 4.340 -0.366 0.000 0.276 145 L C -2.021 174.918 176.870 0.115 0.000 1.213 145 L CA -1.362 53.422 54.840 -0.093 0.000 0.843 145 L CB -0.257 41.709 42.059 -0.155 0.000 1.107 145 L HN 0.295 nan 8.230 nan 0.000 0.487 146 P HA 0.028 nan 4.420 nan 0.000 0.265 146 P C -1.462 175.931 177.300 0.156 0.000 1.193 146 P CA 0.378 63.529 63.100 0.085 0.000 0.765 146 P CB 0.266 31.974 31.700 0.013 0.000 0.823 147 Y N 1.457 121.771 120.300 0.024 0.000 2.655 147 Y HA 0.796 5.128 4.550 -0.364 0.000 0.336 147 Y C -1.668 174.259 175.900 0.044 0.000 1.154 147 Y CA -1.373 56.743 58.100 0.028 0.000 1.055 147 Y CB 1.092 39.569 38.460 0.028 0.000 1.295 147 Y HN 0.082 nan 8.280 nan 0.000 0.465 148 I N 2.435 123.066 120.570 0.101 0.000 2.802 148 I HA 0.601 4.552 4.170 -0.366 0.000 0.298 148 I C -0.887 175.375 176.117 0.243 0.000 1.176 148 I CA -0.539 60.812 61.300 0.084 0.000 1.025 148 I CB 2.244 40.333 38.000 0.148 0.000 1.243 148 I HN 0.950 nan 8.210 nan 0.000 0.424 149 S N 4.523 120.371 115.700 0.246 0.000 2.618 149 S HA 0.959 5.209 4.470 -0.366 0.000 0.277 149 S C -1.046 173.692 174.600 0.231 0.000 1.138 149 S CA -0.614 57.642 58.200 0.093 0.000 0.844 149 S CB 2.900 66.172 63.200 0.120 0.000 1.127 149 S HN 0.543 nan 8.310 nan 0.000 0.474 150 F N -1.888 118.152 119.950 0.149 0.000 2.799 150 F HA 0.627 4.935 4.527 -0.365 0.000 0.316 150 F C -1.793 174.134 175.800 0.211 0.000 1.155 150 F CA -1.581 56.524 58.000 0.175 0.000 0.916 150 F CB 0.262 39.392 39.000 0.216 0.000 1.294 150 F HN 0.604 nan 8.300 nan 0.000 0.447 151 L N 2.268 123.723 121.223 0.385 0.000 2.456 151 L HA 0.510 4.630 4.340 -0.366 0.000 0.257 151 L C 1.925 179.020 176.870 0.375 0.000 1.162 151 L CA -0.698 54.318 54.840 0.294 0.000 0.808 151 L CB 0.834 42.998 42.059 0.176 0.000 1.136 151 L HN 0.878 nan 8.230 nan 0.000 0.466 152 R N 0.571 121.113 120.500 0.071 0.000 2.083 152 R HA -0.193 3.927 4.340 -0.366 0.000 0.237 152 R C 2.232 178.464 176.300 -0.113 0.000 1.137 152 R CA 2.030 57.861 56.100 -0.449 0.000 0.951 152 R CB -0.218 29.610 30.300 -0.786 0.000 0.851 152 R HN 0.899 nan 8.270 nan 0.000 0.434 153 S N -0.119 115.563 115.700 -0.030 0.000 2.419 153 S HA -0.150 4.100 4.470 -0.366 0.000 0.235 153 S C 1.628 176.262 174.600 0.058 0.000 1.019 153 S CA 1.366 59.564 58.200 -0.003 0.000 0.982 153 S CB -0.145 63.058 63.200 0.006 0.000 0.789 153 S HN 0.484 nan 8.310 nan 0.000 0.490 154 E N -0.319 119.987 120.200 0.176 0.000 2.076 154 E HA -0.033 4.097 4.350 -0.366 0.000 0.190 154 E C 1.784 178.530 176.600 0.244 0.000 0.979 154 E CA 0.950 57.512 56.400 0.269 0.000 0.807 154 E CB -0.278 29.634 29.700 0.354 0.000 0.761 154 E HN 0.668 nan 8.360 nan 0.000 0.454 155 Y N 2.092 122.465 120.300 0.121 0.000 2.274 155 Y HA -0.176 4.154 4.550 -0.365 0.000 0.290 155 Y C 1.692 177.589 175.900 -0.006 0.000 1.145 155 Y CA 1.502 59.624 58.100 0.037 0.000 1.203 155 Y CB 0.137 38.744 38.460 0.246 0.000 0.984 155 Y HN 0.011 nan 8.280 nan 0.000 0.533 156 E N -0.050 120.159 120.200 0.016 0.000 2.204 156 E HA -0.205 3.926 4.350 -0.366 0.000 0.195 156 E C 1.522 178.000 176.600 -0.205 0.000 0.990 156 E CA 1.593 57.932 56.400 -0.102 0.000 0.821 156 E CB -0.073 29.579 29.700 -0.080 0.000 0.750 156 E HN 0.611 nan 8.360 nan 0.000 0.477 157 K N -1.233 118.997 120.400 -0.283 0.000 2.402 157 K HA 0.098 4.198 4.320 -0.366 0.000 0.204 157 K C -0.099 176.079 176.600 -0.703 0.000 1.056 157 K CA 0.012 55.997 56.287 -0.503 0.000 1.069 157 K CB 0.457 32.594 32.500 -0.605 0.000 0.888 157 K HN 0.052 nan 8.250 nan 0.000 0.546 158 Y N 1.240 121.467 120.300 -0.122 0.000 2.577 158 Y HA 0.244 4.575 4.550 -0.366 0.000 0.307 158 Y C 1.074 176.856 175.900 -0.196 0.000 0.940 158 Y CA -0.824 57.206 58.100 -0.117 0.000 1.132 158 Y CB 0.915 39.334 38.460 -0.068 0.000 1.184 158 Y HN 0.137 nan 8.280 nan 0.000 0.611 159 E N 0.289 120.347 120.200 -0.238 0.000 2.077 159 E HA -0.274 3.857 4.350 -0.366 0.000 0.193 159 E C 2.047 178.574 176.600 -0.121 0.000 0.989 159 E CA 1.476 57.605 56.400 -0.452 0.000 0.800 159 E CB 0.035 29.384 29.700 -0.584 0.000 0.746 159 E HN 0.589 nan 8.360 nan 0.000 0.452 160 H N 1.164 120.169 119.070 -0.109 0.000 2.321 160 H HA -0.069 4.267 4.556 -0.366 0.000 0.300 160 H C 1.690 177.008 175.328 -0.016 0.000 1.087 160 H CA 1.928 57.950 56.048 -0.043 0.000 1.319 160 H CB -0.110 29.636 29.762 -0.026 0.000 1.379 160 H HN 0.276 nan 8.280 nan 0.000 0.501 161 N N 0.295 119.132 118.700 0.228 0.000 2.106 161 N HA -0.117 4.404 4.740 -0.366 0.000 0.188 161 N C 2.310 177.862 175.510 0.070 0.000 1.029 161 N CA 1.365 54.504 53.050 0.147 0.000 0.848 161 N CB 0.012 38.536 38.487 0.061 0.000 1.007 161 N HN 0.335 nan 8.380 nan 0.000 0.423 162 I N 1.667 122.251 120.570 0.023 0.000 2.226 162 I HA -0.240 3.711 4.170 -0.366 0.000 0.245 162 I C 2.219 178.348 176.117 0.020 0.000 1.100 162 I CA 1.035 62.315 61.300 -0.033 0.000 1.374 162 I CB -0.217 37.673 38.000 -0.184 0.000 1.057 162 I HN 0.073 nan 8.210 nan 0.000 0.413 163 L N 0.241 121.490 121.223 0.044 0.000 2.156 163 L HA -0.169 3.951 4.340 -0.366 0.000 0.208 163 L C 2.592 179.487 176.870 0.041 0.000 1.095 163 L CA 1.017 55.893 54.840 0.061 0.000 0.770 163 L CB -0.611 41.473 42.059 0.043 0.000 0.914 163 L HN 0.227 nan 8.230 nan 0.000 0.439 164 K N 0.782 121.200 120.400 0.031 0.000 2.057 164 K HA -0.178 3.922 4.320 -0.366 0.000 0.207 164 K C 2.175 178.798 176.600 0.038 0.000 1.049 164 K CA 1.226 57.539 56.287 0.043 0.000 0.931 164 K CB -0.030 32.530 32.500 0.099 0.000 0.714 164 K HN 0.275 nan 8.250 nan 0.000 0.440 165 L N 0.940 122.182 121.223 0.032 0.000 2.046 165 L HA -0.179 3.941 4.340 -0.366 0.000 0.208 165 L C 2.300 179.174 176.870 0.006 0.000 1.077 165 L CA 1.059 55.909 54.840 0.016 0.000 0.747 165 L CB -0.226 41.842 42.059 0.015 0.000 0.896 165 L HN 0.037 nan 8.230 nan 0.000 0.432 166 V N 0.391 120.315 119.914 0.016 0.000 2.233 166 V HA -0.338 3.563 4.120 -0.366 0.000 0.247 166 V C 2.229 178.282 176.094 -0.070 0.000 1.050 166 V CA 2.305 64.591 62.300 -0.023 0.000 1.010 166 V CB -0.881 30.945 31.823 0.005 0.000 0.637 166 V HN 0.575 nan 8.190 nan 0.000 0.444 167 N N 0.152 118.852 118.700 -0.001 0.000 2.364 167 N HA -0.164 4.356 4.740 -0.366 0.000 0.183 167 N C 1.244 176.764 175.510 0.016 0.000 1.022 167 N CA 1.740 54.813 53.050 0.039 0.000 0.883 167 N CB -0.162 38.395 38.487 0.118 0.000 0.965 167 N HN 0.539 nan 8.380 nan 0.000 0.438 168 D N -0.714 119.690 120.400 0.005 0.000 2.259 168 D HA 0.080 4.500 4.640 -0.366 0.000 0.216 168 D C 1.270 177.563 176.300 -0.011 0.000 0.961 168 D CA 0.881 54.885 54.000 0.005 0.000 0.878 168 D CB 0.120 40.927 40.800 0.012 0.000 1.009 168 D HN 0.186 nan 8.370 nan 0.000 0.490 169 K N -0.403 119.982 120.400 -0.025 0.000 2.404 169 K HA 0.185 4.285 4.320 -0.366 0.000 0.194 169 K C -0.378 176.193 176.600 -0.049 0.000 1.023 169 K CA 0.013 56.281 56.287 -0.031 0.000 1.094 169 K CB 1.086 33.565 32.500 -0.035 0.000 0.841 169 K HN 0.044 nan 8.250 nan 0.000 0.523 170 L N 1.502 122.675 121.223 -0.083 0.000 2.409 170 L HA 0.255 4.376 4.340 -0.366 0.000 0.272 170 L C -0.949 175.803 176.870 -0.195 0.000 0.980 170 L CA -0.595 54.165 54.840 -0.134 0.000 0.826 170 L CB 1.778 43.733 42.059 -0.172 0.000 1.268 170 L HN -0.075 nan 8.230 nan 0.000 0.407 171 N N 2.807 121.426 118.700 -0.135 0.000 2.419 171 N HA 0.246 4.767 4.740 -0.366 0.000 0.264 171 N C -0.765 174.669 175.510 -0.127 0.000 1.031 171 N CA -0.311 52.685 53.050 -0.089 0.000 0.951 171 N CB 0.656 39.135 38.487 -0.014 0.000 1.101 171 N HN 0.357 nan 8.380 nan 0.000 0.488 172 Y N 1.754 122.051 120.300 -0.005 0.000 2.578 172 Y HA 0.088 4.418 4.550 -0.366 0.000 0.339 172 Y C -1.252 174.632 175.900 -0.027 0.000 1.231 172 Y CA -0.908 57.177 58.100 -0.024 0.000 1.461 172 Y CB -0.043 38.400 38.460 -0.029 0.000 1.323 172 Y HN 0.399 nan 8.280 nan 0.000 0.590 173 P HA 0.201 nan 4.420 nan 0.000 0.279 173 P C -1.040 176.247 177.300 -0.022 0.000 1.239 173 P CA -0.377 62.761 63.100 0.063 0.000 0.789 173 P CB 0.998 32.655 31.700 -0.072 0.000 0.933 174 V N -0.216 119.675 119.914 -0.037 0.000 2.881 174 V HA 0.665 4.565 4.120 -0.366 0.000 0.316 174 V C -0.830 175.180 176.094 -0.140 0.000 1.070 174 V CA -0.917 61.354 62.300 -0.047 0.000 0.976 174 V CB 1.373 33.136 31.823 -0.099 0.000 1.038 174 V HN 0.192 nan 8.190 nan 0.000 0.446 175 F N 1.396 121.345 119.950 -0.002 0.000 2.443 175 F HA 0.707 5.017 4.527 -0.362 0.000 0.335 175 F C 0.209 176.005 175.800 -0.008 0.000 1.104 175 F CA -0.766 57.233 58.000 -0.000 0.000 1.013 175 F CB 2.064 41.057 39.000 -0.011 0.000 1.136 175 F HN 0.372 nan 8.300 nan 0.000 0.470 176 V N 3.753 123.749 119.914 0.136 0.000 2.407 176 V HA 0.430 4.330 4.120 -0.366 0.000 0.278 176 V C -0.500 175.618 176.094 0.039 0.000 1.037 176 V CA -0.935 61.389 62.300 0.041 0.000 0.900 176 V CB 1.281 33.089 31.823 -0.024 0.000 0.983 176 V HN 0.646 nan 8.190 nan 0.000 0.459 177 K N 5.667 126.055 120.400 -0.020 0.000 2.507 177 K HA 0.487 4.587 4.320 -0.366 0.000 0.251 177 K C -2.987 173.566 176.600 -0.078 0.000 0.943 177 K CA -1.872 54.400 56.287 -0.024 0.000 0.794 177 K CB 2.337 34.828 32.500 -0.015 0.000 1.188 177 K HN 0.310 nan 8.250 nan 0.000 0.428 178 P HA -0.064 nan 4.420 nan 0.000 0.266 178 P C -0.031 177.241 177.300 -0.048 0.000 1.195 178 P CA 0.147 63.222 63.100 -0.042 0.000 0.768 178 P CB 0.928 32.644 31.700 0.026 0.000 0.838 179 A N 3.682 126.471 122.820 -0.052 0.000 1.970 179 A HA -0.099 4.002 4.320 -0.366 0.000 0.216 179 A C 1.428 178.984 177.584 -0.046 0.000 1.170 179 A CA 1.267 53.267 52.037 -0.061 0.000 0.645 179 A CB -0.581 18.380 19.000 -0.065 0.000 0.816 179 A HN 0.492 nan 8.150 nan 0.000 0.447 180 N N -0.577 118.110 118.700 -0.022 0.000 2.205 180 N HA 0.236 4.756 4.740 -0.366 0.000 0.201 180 N C -0.392 175.109 175.510 -0.015 0.000 1.128 180 N CA 0.179 53.218 53.050 -0.018 0.000 0.867 180 N CB 0.487 38.972 38.487 -0.002 0.000 0.996 180 N HN 0.385 nan 8.380 nan 0.000 0.503 181 L N -0.066 121.148 121.223 -0.015 0.000 2.331 181 L HA 0.648 4.768 4.340 -0.366 0.000 0.275 181 L C 0.917 177.771 176.870 -0.026 0.000 1.022 181 L CA -1.061 53.767 54.840 -0.021 0.000 0.812 181 L CB 1.807 43.847 42.059 -0.031 0.000 1.257 181 L HN -0.132 nan 8.230 nan 0.000 0.435 182 G N -0.812 107.977 108.800 -0.019 0.000 2.462 182 G HA2 0.366 4.106 3.960 -0.366 0.000 0.319 182 G HA3 0.366 4.106 3.960 -0.366 0.000 0.319 182 G C 0.332 175.222 174.900 -0.018 0.000 1.171 182 G CA -0.353 44.740 45.100 -0.011 0.000 0.920 182 G HN 0.634 nan 8.290 nan 0.000 0.499 183 S N -1.127 114.566 115.700 -0.012 0.000 3.462 183 S HA -0.185 4.066 4.470 -0.366 0.000 0.370 183 S C 0.961 175.541 174.600 -0.033 0.000 1.028 183 S CA 1.259 59.450 58.200 -0.015 0.000 1.119 183 S CB -1.152 62.041 63.200 -0.011 0.000 0.906 183 S HN 0.918 nan 8.310 nan 0.000 0.471 184 S N -1.905 113.768 115.700 -0.045 0.000 4.140 184 S HA 0.689 4.939 4.470 -0.366 0.000 0.286 184 S C -0.122 174.415 174.600 -0.105 0.000 1.074 184 S CA -0.211 57.941 58.200 -0.081 0.000 1.289 184 S CB 0.748 63.885 63.200 -0.105 0.000 1.584 184 S HN 1.019 nan 8.310 nan 0.000 0.675 185 V N -0.521 119.274 119.914 -0.198 0.000 2.834 185 V HA 0.875 4.776 4.120 -0.366 0.000 0.313 185 V C 1.025 176.969 176.094 -0.250 0.000 1.060 185 V CA 0.330 62.435 62.300 -0.325 0.000 0.989 185 V CB 0.247 31.646 31.823 -0.706 0.000 1.041 185 V HN 1.697 nan 8.190 nan 0.000 0.459 186 G N 1.953 110.688 108.800 -0.109 0.000 2.176 186 G HA2 -0.207 3.533 3.960 -0.366 0.000 0.253 186 G HA3 -0.207 3.533 3.960 -0.366 0.000 0.253 186 G C 0.046 175.001 174.900 0.091 0.000 0.979 186 G CA 0.209 45.416 45.100 0.179 0.000 0.641 186 G HN 0.914 nan 8.290 nan 0.000 0.530 187 I N 2.182 122.782 120.570 0.051 0.000 2.471 187 I HA 0.399 4.349 4.170 -0.366 0.000 0.286 187 I C 0.175 176.353 176.117 0.102 0.000 1.079 187 I CA 0.331 61.682 61.300 0.085 0.000 1.398 187 I CB 1.062 39.115 38.000 0.088 0.000 1.403 187 I HN 0.193 nan 8.210 nan 0.000 0.530 188 S N 5.533 121.297 115.700 0.106 0.000 2.546 188 S HA 0.324 4.574 4.470 -0.366 0.000 0.272 188 S C -0.674 173.894 174.600 -0.054 0.000 1.140 188 S CA -1.166 57.061 58.200 0.045 0.000 0.920 188 S CB 1.893 65.109 63.200 0.027 0.000 1.083 188 S HN 0.645 nan 8.310 nan 0.000 0.476 189 K N 0.217 120.519 120.400 -0.163 0.000 2.297 189 K HA 0.565 4.665 4.320 -0.366 0.000 0.286 189 K C -1.161 175.299 176.600 -0.233 0.000 1.053 189 K CA -0.319 55.704 56.287 -0.441 0.000 0.940 189 K CB 0.237 32.460 32.500 -0.461 0.000 1.019 189 K HN 0.581 nan 8.250 nan 0.000 0.475 190 C N 4.418 123.595 119.300 -0.204 0.000 2.316 190 C HA 0.318 4.558 4.460 -0.366 0.000 0.324 190 C C 0.681 175.690 174.990 0.031 0.000 1.226 190 C CA -0.992 57.998 59.018 -0.048 0.000 1.450 190 C CB 0.134 27.901 27.740 0.046 0.000 2.123 190 C HN 0.941 nan 8.230 nan 0.000 0.454 191 N N 2.741 121.409 118.700 -0.054 0.000 2.412 191 N HA 0.016 4.536 4.740 -0.366 0.000 0.184 191 N C 0.176 175.462 175.510 -0.374 0.000 1.101 191 N CA 0.417 53.422 53.050 -0.075 0.000 0.881 191 N CB 0.232 38.668 38.487 -0.086 0.000 0.969 191 N HN 0.917 nan 8.380 nan 0.000 0.459 192 N N -1.385 116.983 118.700 -0.552 0.000 3.185 192 N HA -0.006 4.515 4.740 -0.366 0.000 0.238 192 N C -0.061 175.141 175.510 -0.514 0.000 1.451 192 N CA -0.503 52.019 53.050 -0.879 0.000 0.888 192 N CB 1.453 39.676 38.487 -0.441 0.000 1.413 192 N HN -0.256 nan 8.380 nan 0.000 0.511 193 E N 0.384 120.347 120.200 -0.396 0.000 2.150 193 E HA -0.101 4.029 4.350 -0.366 0.000 0.193 193 E C 1.853 178.433 176.600 -0.032 0.000 0.985 193 E CA 1.487 57.840 56.400 -0.079 0.000 0.814 193 E CB -0.171 29.518 29.700 -0.018 0.000 0.752 193 E HN 0.605 nan 8.360 nan 0.000 0.466 194 A N 1.421 124.199 122.820 -0.070 0.000 1.873 194 A HA -0.286 3.814 4.320 -0.366 0.000 0.218 194 A C 1.949 179.521 177.584 -0.020 0.000 1.193 194 A CA 1.923 53.939 52.037 -0.036 0.000 0.629 194 A CB -0.629 18.341 19.000 -0.050 0.000 0.826 194 A HN 0.330 nan 8.150 nan 0.000 0.447 195 E N -0.849 119.322 120.200 -0.047 0.000 2.012 195 E HA -0.223 3.907 4.350 -0.366 0.000 0.197 195 E C 2.021 178.626 176.600 0.009 0.000 1.007 195 E CA 1.296 57.678 56.400 -0.029 0.000 0.816 195 E CB -0.428 29.239 29.700 -0.056 0.000 0.762 195 E HN 0.474 nan 8.360 nan 0.000 0.451 196 L N 1.975 123.223 121.223 0.042 0.000 2.010 196 L HA -0.309 3.812 4.340 -0.366 0.000 0.219 196 L C 2.335 179.250 176.870 0.074 0.000 1.077 196 L CA 2.078 56.977 54.840 0.098 0.000 0.773 196 L CB -0.345 41.839 42.059 0.208 0.000 0.892 196 L HN 0.003 nan 8.230 nan 0.000 0.436 197 K N -0.775 119.676 120.400 0.085 0.000 2.057 197 K HA -0.236 3.864 4.320 -0.366 0.000 0.207 197 K C 2.062 178.711 176.600 0.081 0.000 1.049 197 K CA 2.040 58.398 56.287 0.118 0.000 0.931 197 K CB -0.123 32.449 32.500 0.119 0.000 0.714 197 K HN 0.515 nan 8.250 nan 0.000 0.440 198 E N -1.075 119.153 120.200 0.047 0.000 2.285 198 E HA -0.044 4.087 4.350 -0.366 0.000 0.194 198 E C 1.753 178.359 176.600 0.009 0.000 0.997 198 E CA 0.562 56.982 56.400 0.032 0.000 0.845 198 E CB 0.106 29.821 29.700 0.024 0.000 0.782 198 E HN 0.506 nan 8.360 nan 0.000 0.491 199 G N 0.939 109.739 108.800 0.000 0.000 2.422 199 G HA2 -0.229 3.511 3.960 -0.366 0.000 0.218 199 G HA3 -0.229 3.511 3.960 -0.366 0.000 0.218 199 G C 1.522 176.374 174.900 -0.080 0.000 1.146 199 G CA 0.503 45.593 45.100 -0.017 0.000 0.769 199 G HN 0.146 nan 8.290 nan 0.000 0.547 200 I N 0.030 120.525 120.570 -0.126 0.000 2.286 200 I HA -0.086 3.864 4.170 -0.366 0.000 0.245 200 I C 2.710 178.667 176.117 -0.268 0.000 1.104 200 I CA 1.011 62.115 61.300 -0.327 0.000 1.397 200 I CB -0.175 37.593 38.000 -0.388 0.000 1.072 200 I HN 0.066 nan 8.210 nan 0.000 0.417 201 K N 1.089 121.462 120.400 -0.045 0.000 2.032 201 K HA -0.242 3.858 4.320 -0.366 0.000 0.209 201 K C 2.001 178.591 176.600 -0.016 0.000 1.048 201 K CA 1.872 58.195 56.287 0.060 0.000 0.927 201 K CB -0.049 32.496 32.500 0.074 0.000 0.712 201 K HN 0.350 nan 8.250 nan 0.000 0.441 202 E N -0.125 120.047 120.200 -0.048 0.000 2.058 202 E HA -0.211 3.919 4.350 -0.366 0.000 0.194 202 E C 1.970 178.497 176.600 -0.123 0.000 0.997 202 E CA 1.295 57.654 56.400 -0.069 0.000 0.801 202 E CB -0.166 29.552 29.700 0.031 0.000 0.746 202 E HN 0.381 nan 8.360 nan 0.000 0.450 203 A N 0.804 123.564 122.820 -0.100 0.000 1.908 203 A HA -0.153 3.947 4.320 -0.366 0.000 0.218 203 A C 1.877 179.418 177.584 -0.071 0.000 1.181 203 A CA 1.130 53.127 52.037 -0.067 0.000 0.627 203 A CB -0.888 17.957 19.000 -0.259 0.000 0.818 203 A HN 0.262 nan 8.150 nan 0.000 0.445 204 F N -0.026 119.882 119.950 -0.071 0.000 2.771 204 F HA -0.093 4.214 4.527 -0.366 0.000 0.299 204 F C 2.368 178.072 175.800 -0.160 0.000 1.177 204 F CA 0.510 58.466 58.000 -0.075 0.000 1.450 204 F CB -0.051 38.929 39.000 -0.035 0.000 1.114 204 F HN 0.355 nan 8.300 nan 0.000 0.587 205 Q N -0.725 118.939 119.800 -0.226 0.000 2.311 205 Q HA -0.064 4.056 4.340 -0.366 0.000 0.203 205 Q C 1.169 176.937 176.000 -0.386 0.000 0.954 205 Q CA 1.139 56.688 55.803 -0.422 0.000 0.885 205 Q CB 0.002 28.269 28.738 -0.785 0.000 0.963 205 Q HN 0.512 nan 8.270 nan 0.000 0.471 206 F N -0.969 119.028 119.950 0.078 0.000 2.653 206 F HA 0.274 4.582 4.527 -0.365 0.000 0.288 206 F C 0.637 176.474 175.800 0.062 0.000 1.121 206 F CA -0.557 57.474 58.000 0.053 0.000 1.384 206 F CB 0.860 39.877 39.000 0.028 0.000 1.115 206 F HN -0.107 nan 8.300 nan 0.000 0.599 207 D N -0.526 120.024 120.400 0.250 0.000 2.583 207 D HA 0.249 4.669 4.640 -0.366 0.000 0.248 207 D C 0.136 176.592 176.300 0.261 0.000 1.209 207 D CA -0.584 53.537 54.000 0.202 0.000 0.848 207 D CB 1.571 42.466 40.800 0.158 0.000 1.431 207 D HN 0.079 nan 8.370 nan 0.000 0.436 208 R N 0.593 121.204 120.500 0.184 0.000 2.334 208 R HA 0.314 4.435 4.340 -0.366 0.000 0.216 208 R C 0.279 176.720 176.300 0.235 0.000 0.905 208 R CA -0.162 56.036 56.100 0.163 0.000 1.064 208 R CB 0.651 30.991 30.300 0.066 0.000 1.046 208 R HN 0.031 nan 8.270 nan 0.000 0.508 209 K N 1.329 121.859 120.400 0.216 0.000 2.553 209 K HA 0.394 4.494 4.320 -0.366 0.000 0.250 209 K C -1.604 174.974 176.600 -0.036 0.000 0.953 209 K CA -0.586 55.765 56.287 0.107 0.000 0.800 209 K CB 1.649 34.177 32.500 0.046 0.000 1.243 209 K HN 0.025 nan 8.250 nan 0.000 0.435 210 L N 3.061 124.139 121.223 -0.243 0.000 2.341 210 L HA 0.656 4.776 4.340 -0.366 0.000 0.267 210 L C -0.656 175.974 176.870 -0.401 0.000 1.009 210 L CA -1.481 53.117 54.840 -0.404 0.000 0.819 210 L CB 2.064 43.717 42.059 -0.677 0.000 1.323 210 L HN 0.274 nan 8.230 nan 0.000 0.425 211 V N 2.970 122.741 119.914 -0.239 0.000 2.581 211 V HA 0.479 4.379 4.120 -0.366 0.000 0.303 211 V C -0.171 175.880 176.094 -0.072 0.000 1.041 211 V CA -0.525 61.704 62.300 -0.118 0.000 0.907 211 V CB 2.406 34.186 31.823 -0.071 0.000 0.994 211 V HN 0.400 nan 8.190 nan 0.000 0.442 212 I N 3.881 124.471 120.570 0.033 0.000 2.378 212 I HA 0.544 4.495 4.170 -0.366 0.000 0.291 212 I C -0.158 176.041 176.117 0.138 0.000 0.992 212 I CA -0.323 61.032 61.300 0.090 0.000 1.154 212 I CB 1.645 39.728 38.000 0.138 0.000 1.315 212 I HN 0.714 nan 8.210 nan 0.000 0.448 213 E N 4.977 125.264 120.200 0.145 0.000 2.234 213 E HA 0.255 4.385 4.350 -0.366 0.000 0.266 213 E C -0.703 175.988 176.600 0.151 0.000 0.877 213 E CA -0.691 55.802 56.400 0.155 0.000 0.758 213 E CB 2.175 31.950 29.700 0.124 0.000 1.170 213 E HN 0.605 nan 8.360 nan 0.000 0.415 214 Q N 2.660 122.512 119.800 0.085 0.000 2.311 214 Q HA 0.258 4.378 4.340 -0.366 0.000 0.272 214 Q C -0.276 175.769 176.000 0.076 0.000 1.012 214 Q CA -0.029 55.798 55.803 0.041 0.000 0.891 214 Q CB 0.775 29.502 28.738 -0.018 0.000 1.201 214 Q HN 0.607 nan 8.270 nan 0.000 0.391 215 G N 2.261 111.152 108.800 0.151 0.000 2.420 215 G HA2 0.498 4.238 3.960 -0.366 0.000 0.284 215 G HA3 0.498 4.238 3.960 -0.366 0.000 0.284 215 G C -0.747 174.157 174.900 0.006 0.000 1.177 215 G CA -0.153 45.081 45.100 0.222 0.000 0.841 215 G HN 0.726 nan 8.290 nan 0.000 0.527 216 V N -0.852 118.983 119.914 -0.132 0.000 3.040 216 V HA 0.575 4.475 4.120 -0.366 0.000 0.312 216 V C -0.831 175.167 176.094 -0.160 0.000 1.115 216 V CA -1.740 60.469 62.300 -0.152 0.000 0.998 216 V CB 2.237 33.935 31.823 -0.209 0.000 1.042 216 V HN 0.571 nan 8.190 nan 0.000 0.433 217 N N 2.087 120.742 118.700 -0.074 0.000 2.437 217 N HA 0.733 5.253 4.740 -0.366 0.000 0.243 217 N C -0.235 175.251 175.510 -0.039 0.000 1.041 217 N CA 0.181 53.199 53.050 -0.053 0.000 0.940 217 N CB 1.391 39.878 38.487 0.001 0.000 1.133 217 N HN 1.228 nan 8.380 nan 0.000 0.506 218 A N 2.163 124.942 122.820 -0.068 0.000 2.587 218 A HA 0.588 4.689 4.320 -0.366 0.000 0.293 218 A C -0.342 177.291 177.584 0.082 0.000 1.087 218 A CA -0.876 51.185 52.037 0.040 0.000 0.692 218 A CB 1.755 20.826 19.000 0.118 0.000 1.291 218 A HN 0.479 nan 8.150 nan 0.000 0.407 219 R N 1.000 121.572 120.500 0.119 0.000 2.490 219 R HA 0.307 4.428 4.340 -0.366 0.000 0.280 219 R C -0.745 175.676 176.300 0.201 0.000 1.077 219 R CA -0.168 56.005 56.100 0.122 0.000 1.065 219 R CB 0.782 31.136 30.300 0.089 0.000 1.003 219 R HN 0.720 nan 8.270 nan 0.000 0.470 220 E N 2.863 123.169 120.200 0.176 0.000 2.167 220 E HA 0.269 4.399 4.350 -0.366 0.000 0.284 220 E C -0.289 176.381 176.600 0.117 0.000 1.016 220 E CA -0.337 56.168 56.400 0.176 0.000 0.817 220 E CB 1.084 30.868 29.700 0.140 0.000 1.080 220 E HN 0.211 nan 8.360 nan 0.000 0.397 221 I N 2.520 123.167 120.570 0.128 0.000 2.608 221 I HA 0.335 4.285 4.170 -0.366 0.000 0.295 221 I C -0.013 176.212 176.117 0.180 0.000 1.049 221 I CA -0.693 60.679 61.300 0.119 0.000 1.063 221 I CB 1.740 39.791 38.000 0.083 0.000 1.248 221 I HN 0.514 nan 8.210 nan 0.000 0.424 222 E N 4.246 124.527 120.200 0.135 0.000 2.293 222 E HA 0.694 4.824 4.350 -0.366 0.000 0.270 222 E C -1.465 175.203 176.600 0.113 0.000 0.879 222 E CA -0.797 55.692 56.400 0.150 0.000 0.756 222 E CB 3.417 33.177 29.700 0.100 0.000 1.208 222 E HN 0.239 nan 8.360 nan 0.000 0.428 223 V N 1.131 121.134 119.914 0.148 0.000 2.588 223 V HA 0.580 4.481 4.120 -0.366 0.000 0.304 223 V C -0.380 175.745 176.094 0.051 0.000 1.042 223 V CA -0.872 61.461 62.300 0.054 0.000 0.877 223 V CB 1.633 33.514 31.823 0.097 0.000 0.996 223 V HN 0.811 nan 8.190 nan 0.000 0.425 224 A N 3.832 126.582 122.820 -0.117 0.000 2.309 224 A HA 0.856 4.956 4.320 -0.366 0.000 0.298 224 A C -0.371 177.218 177.584 0.008 0.000 1.165 224 A CA -0.432 51.563 52.037 -0.071 0.000 0.821 224 A CB 1.422 20.018 19.000 -0.673 0.000 1.102 224 A HN 1.476 nan 8.150 nan 0.000 0.500 225 V N 2.914 123.044 119.914 0.361 0.000 2.914 225 V HA 0.884 4.784 4.120 -0.366 0.000 0.314 225 V C -1.509 174.885 176.094 0.499 0.000 1.084 225 V CA -0.799 61.694 62.300 0.323 0.000 0.963 225 V CB 1.758 33.609 31.823 0.047 0.000 1.025 225 V HN 1.122 nan 8.190 nan 0.000 0.432 226 L N 4.889 126.321 121.223 0.347 0.000 2.464 226 L HA 1.081 5.201 4.340 -0.366 0.000 0.266 226 L C -0.191 176.668 176.870 -0.019 0.000 0.965 226 L CA 1.052 56.008 54.840 0.194 0.000 0.833 226 L CB 1.672 43.712 42.059 -0.031 0.000 1.296 226 L HN 1.484 nan 8.230 nan 0.000 0.405 227 G N 2.875 111.677 108.800 0.002 0.000 2.336 227 G HA2 0.129 3.869 3.960 -0.366 0.000 0.300 227 G HA3 0.129 3.869 3.960 -0.366 0.000 0.300 227 G C -1.053 173.928 174.900 0.136 0.000 1.375 227 G CA -0.373 44.726 45.100 -0.001 0.000 0.885 227 G HN 0.546 nan 8.290 nan 0.000 0.599 228 N N -0.597 118.168 118.700 0.108 0.000 2.604 228 N HA 0.154 4.674 4.740 -0.366 0.000 0.234 228 N C 1.036 176.598 175.510 0.086 0.000 1.064 228 N CA 0.677 53.804 53.050 0.127 0.000 1.202 228 N CB 0.130 38.648 38.487 0.052 0.000 1.575 228 N HN 0.470 nan 8.380 nan 0.000 0.619 229 D N -0.441 119.905 120.400 -0.089 0.000 2.305 229 D HA 0.018 4.438 4.640 -0.366 0.000 0.206 229 D C -0.093 175.843 176.300 -0.606 0.000 0.974 229 D CA 0.743 54.508 54.000 -0.392 0.000 0.871 229 D CB 0.215 40.585 40.800 -0.717 0.000 0.947 229 D HN 0.366 nan 8.370 nan 0.000 0.516 230 Y N 1.125 121.437 120.300 0.020 0.000 2.495 230 Y HA 0.272 4.600 4.550 -0.371 0.000 0.362 230 Y C -2.014 173.845 175.900 -0.068 0.000 0.956 230 Y CA -2.070 56.020 58.100 -0.016 0.000 1.127 230 Y CB 0.617 39.069 38.460 -0.013 0.000 1.173 230 Y HN -0.149 nan 8.280 nan 0.000 0.639 231 P HA 0.076 nan 4.420 nan 0.000 0.270 231 P C -0.173 177.055 177.300 -0.120 0.000 1.223 231 P CA 0.199 63.145 63.100 -0.256 0.000 0.785 231 P CB 1.553 32.791 31.700 -0.771 0.000 0.923 232 E N -0.344 119.822 120.200 -0.057 0.000 2.312 232 E HA 0.651 4.782 4.350 -0.366 0.000 0.267 232 E C -0.951 175.698 176.600 0.081 0.000 0.894 232 E CA -0.924 55.504 56.400 0.048 0.000 0.773 232 E CB 2.906 32.719 29.700 0.188 0.000 1.241 232 E HN 0.530 nan 8.360 nan 0.000 0.432 233 A N 1.137 123.919 122.820 -0.064 0.000 2.365 233 A HA 0.608 4.709 4.320 -0.366 0.000 0.318 233 A C 0.173 177.483 177.584 -0.457 0.000 1.091 233 A CA -0.608 51.311 52.037 -0.197 0.000 0.763 233 A CB 0.975 19.863 19.000 -0.187 0.000 1.248 233 A HN 0.602 nan 8.150 nan 0.000 0.442 234 T N -0.890 113.250 114.554 -0.690 0.000 2.766 234 T HA 0.376 4.506 4.350 -0.366 0.000 0.295 234 T C 0.080 174.448 174.700 -0.553 0.000 1.024 234 T CA -0.211 61.413 62.100 -0.793 0.000 1.018 234 T CB 0.128 68.442 68.868 -0.924 0.000 1.002 234 T HN 0.507 nan 8.240 nan 0.000 0.532 235 W N 1.995 123.126 121.300 -0.283 0.000 2.137 235 W HA 0.331 4.737 4.660 -0.424 0.000 0.344 235 W C -1.723 174.676 176.519 -0.201 0.000 1.286 235 W CA -1.737 55.487 57.345 -0.200 0.000 1.240 235 W CB 0.065 29.432 29.460 -0.155 0.000 1.141 235 W HN 0.571 nan 8.180 nan 0.000 0.579 236 P HA 0.405 nan 4.420 nan 0.000 0.276 236 P C -0.297 177.020 177.300 0.028 0.000 1.252 236 P CA -0.110 63.007 63.100 0.027 0.000 0.802 236 P CB 1.474 33.173 31.700 -0.001 0.000 1.035 237 G N -0.798 108.010 108.800 0.014 0.000 2.766 237 G HA2 0.586 4.326 3.960 -0.366 0.000 0.288 237 G HA3 0.586 4.326 3.960 -0.366 0.000 0.288 237 G C -1.727 173.191 174.900 0.030 0.000 1.408 237 G CA -0.491 44.617 45.100 0.014 0.000 0.852 237 G HN 0.618 nan 8.290 nan 0.000 0.487 238 E N -1.301 118.918 120.200 0.033 0.000 2.449 238 E HA 0.517 4.647 4.350 -0.366 0.000 0.278 238 E C -1.426 175.203 176.600 0.048 0.000 0.992 238 E CA -0.717 55.710 56.400 0.045 0.000 0.807 238 E CB 2.514 32.237 29.700 0.039 0.000 1.350 238 E HN 0.300 nan 8.360 nan 0.000 0.462 239 V N 2.305 122.253 119.914 0.056 0.000 2.406 239 V HA 0.174 4.074 4.120 -0.366 0.000 0.272 239 V C 0.056 176.184 176.094 0.056 0.000 1.043 239 V CA -0.713 61.621 62.300 0.057 0.000 0.915 239 V CB 1.033 32.894 31.823 0.063 0.000 0.988 239 V HN 0.452 nan 8.190 nan 0.000 0.466 240 V N 6.987 126.931 119.914 0.050 0.000 2.450 240 V HA 0.239 4.140 4.120 -0.366 0.000 0.281 240 V C 0.347 176.476 176.094 0.057 0.000 1.019 240 V CA 0.293 62.620 62.300 0.045 0.000 1.062 240 V CB -0.528 31.316 31.823 0.034 0.000 0.979 240 V HN 0.983 nan 8.190 nan 0.000 0.477 241 K N 3.308 123.745 120.400 0.063 0.000 2.578 241 K HA 0.475 4.575 4.320 -0.366 0.000 0.287 241 K C -0.730 175.913 176.600 0.072 0.000 1.010 241 K CA -0.949 55.388 56.287 0.083 0.000 0.889 241 K CB 1.783 34.356 32.500 0.121 0.000 1.514 241 K HN 0.259 nan 8.250 nan 0.000 0.424 242 D N 0.226 120.675 120.400 0.081 0.000 2.441 242 D HA 0.148 4.569 4.640 -0.366 0.000 0.210 242 D C -0.540 175.815 176.300 0.090 0.000 1.102 242 D CA 0.488 54.529 54.000 0.069 0.000 0.840 242 D CB 1.096 41.926 40.800 0.050 0.000 0.990 242 D HN 0.136 nan 8.370 nan 0.000 0.505 243 V N 0.752 120.750 119.914 0.140 0.000 2.777 243 V HA 0.465 4.365 4.120 -0.366 0.000 0.306 243 V C 0.618 176.848 176.094 0.226 0.000 1.112 243 V CA -0.827 61.585 62.300 0.186 0.000 0.917 243 V CB 1.832 33.798 31.823 0.239 0.000 1.018 243 V HN -0.056 nan 8.190 nan 0.000 0.426 244 A N 4.744 127.616 122.820 0.087 0.000 2.123 244 A HA 0.395 4.496 4.320 -0.366 0.000 0.214 244 A C 0.917 178.274 177.584 -0.379 0.000 1.152 244 A CA 0.665 52.633 52.037 -0.115 0.000 0.728 244 A CB -0.512 18.436 19.000 -0.087 0.000 0.814 244 A HN 1.768 nan 8.150 nan 0.000 0.464 258 Q N 1.689 121.505 119.800 0.025 0.000 2.373 258 Q HA 0.623 4.744 4.340 -0.366 0.000 0.255 258 Q C -1.674 174.352 176.000 0.044 0.000 0.980 258 Q CA -0.152 55.672 55.803 0.034 0.000 0.882 258 Q CB 1.033 29.787 28.738 0.027 0.000 1.249 258 Q HN 0.470 nan 8.270 nan 0.000 0.438 259 L N 2.424 123.673 121.223 0.044 0.000 2.505 259 L HA 0.290 4.411 4.340 -0.366 0.000 0.259 259 L C -1.356 175.533 176.870 0.030 0.000 0.952 259 L CA -0.267 54.599 54.840 0.044 0.000 0.840 259 L CB 2.117 44.208 42.059 0.054 0.000 1.358 259 L HN 0.646 nan 8.230 nan 0.000 0.409 260 Q N 3.085 122.898 119.800 0.023 0.000 2.357 260 Q HA 0.765 4.886 4.340 -0.366 0.000 0.266 260 Q C -1.736 174.263 176.000 -0.002 0.000 1.021 260 Q CA 0.069 55.877 55.803 0.008 0.000 0.784 260 Q CB 1.068 29.810 28.738 0.006 0.000 1.243 260 Q HN 0.562 nan 8.270 nan 0.000 0.465 261 I N 6.503 127.066 120.570 -0.011 0.000 2.468 261 I HA 0.436 4.386 4.170 -0.366 0.000 0.285 261 I C -2.032 174.060 176.117 -0.041 0.000 1.039 261 I CA -2.155 59.133 61.300 -0.020 0.000 1.074 261 I CB 1.809 39.800 38.000 -0.016 0.000 1.228 261 I HN 0.627 nan 8.210 nan 0.000 0.436 262 P HA 0.273 nan 4.420 nan 0.000 0.274 262 P C -0.358 176.907 177.300 -0.057 0.000 1.237 262 P CA -0.402 62.657 63.100 -0.070 0.000 0.793 262 P CB 0.865 32.452 31.700 -0.187 0.000 0.977 263 A N 1.216 124.017 122.820 -0.032 0.000 2.483 263 A HA 0.059 4.160 4.320 -0.366 0.000 0.238 263 A C 0.346 177.904 177.584 -0.043 0.000 1.070 263 A CA -0.101 51.922 52.037 -0.023 0.000 0.770 263 A CB -0.474 18.522 19.000 -0.006 0.000 1.008 263 A HN 0.564 nan 8.150 nan 0.000 0.497 264 D N 1.216 121.597 120.400 -0.032 0.000 2.383 264 D HA 0.479 4.899 4.640 -0.366 0.000 0.245 264 D C -0.532 175.747 176.300 -0.035 0.000 1.263 264 D CA 0.721 54.697 54.000 -0.040 0.000 0.936 264 D CB -0.567 40.216 40.800 -0.027 0.000 1.053 264 D HN 0.400 nan 8.370 nan 0.000 0.507 265 L N 2.005 123.198 121.223 -0.051 0.000 2.671 265 L HA 0.274 4.394 4.340 -0.366 0.000 0.259 265 L C -0.280 176.556 176.870 -0.057 0.000 1.021 265 L CA -1.203 53.611 54.840 -0.044 0.000 0.871 265 L CB 1.952 43.987 42.059 -0.040 0.000 1.472 265 L HN 0.131 nan 8.230 nan 0.000 0.410 266 D N 0.964 121.337 120.400 -0.046 0.000 2.449 266 D HA -0.056 4.365 4.640 -0.366 0.000 0.236 266 D C 0.670 176.942 176.300 -0.047 0.000 1.149 266 D CA 0.187 54.159 54.000 -0.046 0.000 0.878 266 D CB 1.506 42.286 40.800 -0.033 0.000 1.198 266 D HN 0.579 nan 8.370 nan 0.000 0.446 267 E N 1.722 121.890 120.200 -0.053 0.000 2.058 267 E HA -0.233 3.897 4.350 -0.366 0.000 0.194 267 E C 1.166 177.782 176.600 0.027 0.000 0.997 267 E CA 1.756 58.129 56.400 -0.045 0.000 0.801 267 E CB -0.066 29.605 29.700 -0.049 0.000 0.746 267 E HN 0.487 nan 8.360 nan 0.000 0.450 268 D N -1.284 119.121 120.400 0.009 0.000 2.117 268 D HA -0.088 4.332 4.640 -0.366 0.000 0.198 268 D C 1.906 178.204 176.300 -0.003 0.000 0.982 268 D CA 1.378 55.386 54.000 0.013 0.000 0.828 268 D CB 0.094 40.891 40.800 -0.004 0.000 0.967 268 D HN 0.091 nan 8.370 nan 0.000 0.464 269 V N 0.553 120.453 119.914 -0.024 0.000 2.453 269 V HA -0.296 3.604 4.120 -0.366 0.000 0.252 269 V C 2.276 178.336 176.094 -0.055 0.000 1.068 269 V CA 1.669 63.937 62.300 -0.054 0.000 1.070 269 V CB -0.467 31.320 31.823 -0.059 0.000 0.664 269 V HN 0.315 nan 8.190 nan 0.000 0.461 270 Q N -0.910 118.902 119.800 0.019 0.000 2.020 270 Q HA -0.118 4.002 4.340 -0.366 0.000 0.198 270 Q C 2.405 178.475 176.000 0.118 0.000 0.974 270 Q CA 1.416 57.289 55.803 0.116 0.000 0.829 270 Q CB -0.198 28.696 28.738 0.260 0.000 0.894 270 Q HN 0.522 nan 8.270 nan 0.000 0.433 271 L N 0.346 121.658 121.223 0.147 0.000 2.043 271 L HA -0.254 3.866 4.340 -0.366 0.000 0.212 271 L C 2.360 179.188 176.870 -0.071 0.000 1.075 271 L CA 1.383 56.231 54.840 0.014 0.000 0.752 271 L CB -0.445 41.636 42.059 0.037 0.000 0.891 271 L HN 0.342 nan 8.230 nan 0.000 0.432 272 T N -0.041 114.469 114.554 -0.073 0.000 2.708 272 T HA -0.197 3.933 4.350 -0.366 0.000 0.266 272 T C 1.886 176.479 174.700 -0.179 0.000 1.037 272 T CA 1.280 63.316 62.100 -0.107 0.000 1.146 272 T CB -0.293 68.512 68.868 -0.105 0.000 0.865 272 T HN 0.205 nan 8.240 nan 0.000 0.435 273 L N 0.347 121.403 121.223 -0.278 0.000 2.042 273 L HA -0.130 3.990 4.340 -0.366 0.000 0.210 273 L C 2.928 179.615 176.870 -0.305 0.000 1.076 273 L CA 1.420 55.956 54.840 -0.507 0.000 0.749 273 L CB -0.486 41.219 42.059 -0.590 0.000 0.893 273 L HN 0.160 nan 8.230 nan 0.000 0.432 274 R N -0.213 120.160 120.500 -0.212 0.000 2.083 274 R HA -0.159 3.962 4.340 -0.366 0.000 0.237 274 R C 2.151 178.378 176.300 -0.121 0.000 1.137 274 R CA 1.632 57.617 56.100 -0.193 0.000 0.951 274 R CB -0.343 29.782 30.300 -0.291 0.000 0.851 274 R HN 0.446 nan 8.270 nan 0.000 0.434 275 N N 0.273 118.909 118.700 -0.106 0.000 2.216 275 N HA -0.095 4.426 4.740 -0.366 0.000 0.183 275 N C 1.788 177.292 175.510 -0.010 0.000 1.017 275 N CA 1.206 54.221 53.050 -0.057 0.000 0.861 275 N CB -0.073 38.382 38.487 -0.052 0.000 0.986 275 N HN 0.217 nan 8.380 nan 0.000 0.428 276 M N 0.605 120.202 119.600 -0.005 0.000 2.159 276 M HA -0.093 4.167 4.480 -0.366 0.000 0.263 276 M C 2.165 178.555 176.300 0.150 0.000 1.063 276 M CA 1.303 56.652 55.300 0.082 0.000 1.110 276 M CB -0.152 32.542 32.600 0.156 0.000 1.374 276 M HN 0.128 nan 8.290 nan 0.000 0.411 277 A N 0.265 123.196 122.820 0.185 0.000 1.898 277 A HA -0.114 3.986 4.320 -0.366 0.000 0.216 277 A C 2.065 179.726 177.584 0.128 0.000 1.181 277 A CA 1.246 53.403 52.037 0.199 0.000 0.620 277 A CB -0.851 18.256 19.000 0.179 0.000 0.819 277 A HN 0.452 nan 8.150 nan 0.000 0.442 278 L N -0.627 120.636 121.223 0.066 0.000 2.083 278 L HA -0.167 3.953 4.340 -0.366 0.000 0.209 278 L C 2.655 179.605 176.870 0.134 0.000 1.083 278 L CA 1.230 56.104 54.840 0.057 0.000 0.752 278 L CB -0.519 41.536 42.059 -0.007 0.000 0.899 278 L HN 0.383 nan 8.230 nan 0.000 0.433 279 E N 0.170 120.431 120.200 0.101 0.000 2.072 279 E HA -0.159 3.971 4.350 -0.366 0.000 0.191 279 E C 2.294 178.970 176.600 0.127 0.000 0.985 279 E CA 1.288 57.752 56.400 0.106 0.000 0.801 279 E CB -0.153 29.588 29.700 0.070 0.000 0.750 279 E HN 0.432 nan 8.360 nan 0.000 0.452 280 A N 0.918 123.779 122.820 0.069 0.000 1.908 280 A HA -0.193 3.908 4.320 -0.366 0.000 0.218 280 A C 2.098 179.799 177.584 0.196 0.000 1.181 280 A CA 1.289 53.339 52.037 0.023 0.000 0.627 280 A CB -0.890 17.969 19.000 -0.234 0.000 0.818 280 A HN 0.284 nan 8.150 nan 0.000 0.445 281 F N 0.672 120.657 119.950 0.058 0.000 2.095 281 F HA -0.215 4.097 4.527 -0.359 0.000 0.298 281 F C 2.172 178.012 175.800 0.068 0.000 1.104 281 F CA 2.373 60.415 58.000 0.070 0.000 1.232 281 F CB -0.094 38.944 39.000 0.063 0.000 0.987 281 F HN 0.143 nan 8.300 nan 0.000 0.475 282 K N -0.040 120.519 120.400 0.266 0.000 2.103 282 K HA -0.009 4.091 4.320 -0.366 0.000 0.204 282 K C 2.305 178.950 176.600 0.075 0.000 1.052 282 K CA 0.902 57.275 56.287 0.143 0.000 0.945 282 K CB -0.520 32.080 32.500 0.167 0.000 0.722 282 K HN 0.308 nan 8.250 nan 0.000 0.443 283 A N 1.309 124.211 122.820 0.136 0.000 1.958 283 A HA -0.191 3.909 4.320 -0.366 0.000 0.221 283 A C 2.029 179.647 177.584 0.058 0.000 1.178 283 A CA 2.361 54.487 52.037 0.149 0.000 0.642 283 A CB -0.990 18.192 19.000 0.302 0.000 0.816 283 A HN 0.446 nan 8.150 nan 0.000 0.453 284 T N -3.411 111.154 114.554 0.019 0.000 3.122 284 T HA 0.293 4.423 4.350 -0.366 0.000 0.250 284 T C 0.120 174.742 174.700 -0.130 0.000 1.067 284 T CA 0.421 62.480 62.100 -0.068 0.000 0.966 284 T CB -0.126 68.703 68.868 -0.065 0.000 1.002 284 T HN 0.383 nan 8.240 nan 0.000 0.542 285 D N 0.777 121.092 120.400 -0.141 0.000 2.697 285 D HA -0.141 4.279 4.640 -0.366 0.000 0.235 285 D C -0.202 175.914 176.300 -0.306 0.000 1.167 285 D CA -0.003 53.887 54.000 -0.184 0.000 0.656 285 D CB -1.958 38.779 40.800 -0.105 0.000 1.025 285 D HN 0.575 nan 8.370 nan 0.000 0.419 286 C N 0.257 119.200 119.300 -0.595 0.000 2.700 286 C HA 0.479 4.720 4.460 -0.366 0.000 0.397 286 C C 1.103 175.746 174.990 -0.578 0.000 1.301 286 C CA -0.365 58.229 59.018 -0.707 0.000 2.219 286 C CB 0.862 27.913 27.740 -1.148 0.000 2.699 286 C HN 0.449 nan 8.230 nan 0.000 0.669 287 S N -0.017 115.538 115.700 -0.241 0.000 2.568 287 S HA 0.739 4.989 4.470 -0.366 0.000 0.293 287 S C 0.773 175.408 174.600 0.058 0.000 1.089 287 S CA 0.268 58.456 58.200 -0.021 0.000 0.945 287 S CB 1.667 64.838 63.200 -0.049 0.000 1.077 287 S HN 1.509 nan 8.310 nan 0.000 0.485 288 G N 1.147 110.022 108.800 0.126 0.000 4.754 288 G HA2 -0.255 3.485 3.960 -0.366 0.000 0.222 288 G HA3 -0.255 3.485 3.960 -0.366 0.000 0.222 288 G C -0.183 174.832 174.900 0.191 0.000 1.377 288 G CA 0.761 45.905 45.100 0.074 0.000 0.942 288 G HN 1.515 nan 8.290 nan 0.000 0.671 289 L N -3.331 118.031 121.223 0.232 0.000 2.622 289 L HA 0.965 5.085 4.340 -0.366 0.000 0.258 289 L C -0.917 176.136 176.870 0.304 0.000 0.996 289 L CA -1.205 53.809 54.840 0.290 0.000 0.858 289 L CB 2.154 44.231 42.059 0.030 0.000 1.449 289 L HN 0.998 nan 8.230 nan 0.000 0.411 290 V N 0.900 121.055 119.914 0.402 0.000 3.178 290 V HA 0.607 4.507 4.120 -0.366 0.000 0.302 290 V C -1.422 174.881 176.094 0.348 0.000 1.262 290 V CA -0.526 61.937 62.300 0.272 0.000 1.030 290 V CB 2.865 34.850 31.823 0.270 0.000 1.074 290 V HN 0.979 nan 8.190 nan 0.000 0.438 291 R N 2.927 123.572 120.500 0.241 0.000 2.387 291 R HA 0.828 4.948 4.340 -0.366 0.000 0.314 291 R C -0.649 175.723 176.300 0.121 0.000 0.958 291 R CA -0.096 56.161 56.100 0.262 0.000 0.846 291 R CB 1.643 32.111 30.300 0.280 0.000 1.147 291 R HN 0.949 nan 8.270 nan 0.000 0.447 292 A N 4.104 126.976 122.820 0.087 0.000 2.276 292 A HA 0.390 4.490 4.320 -0.366 0.000 0.316 292 A C -1.239 176.236 177.584 -0.181 0.000 1.229 292 A CA -0.755 51.212 52.037 -0.116 0.000 0.851 292 A CB 0.881 19.811 19.000 -0.118 0.000 1.165 292 A HN 0.720 nan 8.150 nan 0.000 0.513 293 D N 1.622 121.793 120.400 -0.382 0.000 2.278 293 D HA 0.652 5.072 4.640 -0.366 0.000 0.245 293 D C -0.900 175.043 176.300 -0.595 0.000 1.052 293 D CA 0.296 54.127 54.000 -0.282 0.000 0.834 293 D CB 1.255 41.930 40.800 -0.207 0.000 1.194 293 D HN 0.283 nan 8.370 nan 0.000 0.481 294 F N 0.445 120.252 119.950 -0.238 0.000 2.598 294 F HA 0.532 4.826 4.527 -0.389 0.000 0.327 294 F C -0.020 175.622 175.800 -0.263 0.000 1.057 294 F CA -1.093 56.758 58.000 -0.249 0.000 0.957 294 F CB 1.234 40.168 39.000 -0.110 0.000 1.278 294 F HN 0.134 nan 8.300 nan 0.000 0.484 295 F N 1.173 121.278 119.950 0.259 0.000 2.436 295 F HA 0.655 4.967 4.527 -0.358 0.000 0.340 295 F C -0.495 175.430 175.800 0.209 0.000 1.113 295 F CA -1.088 57.028 58.000 0.193 0.000 1.022 295 F CB 1.634 40.739 39.000 0.175 0.000 1.128 295 F HN -0.048 nan 8.300 nan 0.000 0.466 296 V N 2.156 122.266 119.914 0.326 0.000 2.443 296 V HA 0.289 4.190 4.120 -0.366 0.000 0.293 296 V C 0.135 176.325 176.094 0.160 0.000 1.021 296 V CA -0.924 61.485 62.300 0.182 0.000 0.848 296 V CB 1.461 33.333 31.823 0.080 0.000 0.998 296 V HN 0.882 nan 8.190 nan 0.000 0.424 297 T N 0.909 115.556 114.554 0.155 0.000 2.732 297 T HA 0.238 4.368 4.350 -0.366 0.000 0.287 297 T C 1.101 175.844 174.700 0.072 0.000 0.993 297 T CA -0.052 62.121 62.100 0.121 0.000 0.966 297 T CB 0.997 69.951 68.868 0.143 0.000 1.047 297 T HN 0.583 nan 8.240 nan 0.000 0.527 298 E N 0.969 121.205 120.200 0.061 0.000 2.097 298 E HA -0.112 4.018 4.350 -0.366 0.000 0.196 298 E C 1.212 177.831 176.600 0.031 0.000 1.000 298 E CA 1.740 58.165 56.400 0.042 0.000 0.804 298 E CB -0.221 29.502 29.700 0.039 0.000 0.740 298 E HN 0.872 nan 8.360 nan 0.000 0.454 299 D N -0.360 120.060 120.400 0.034 0.000 2.706 299 D HA 0.015 4.435 4.640 -0.366 0.000 0.236 299 D C -0.529 175.777 176.300 0.010 0.000 1.231 299 D CA -0.366 53.647 54.000 0.021 0.000 0.828 299 D CB -0.555 40.259 40.800 0.023 0.000 1.015 299 D HN -0.047 nan 8.370 nan 0.000 0.484 300 N N 0.508 119.213 118.700 0.009 0.000 2.708 300 N HA -0.202 4.318 4.740 -0.366 0.000 0.249 300 N C -0.735 174.751 175.510 -0.040 0.000 1.097 300 N CA 0.643 53.685 53.050 -0.013 0.000 0.710 300 N CB -1.338 37.134 38.487 -0.024 0.000 1.032 300 N HN 0.604 nan 8.380 nan 0.000 0.551 301 Q N 0.222 120.003 119.800 -0.032 0.000 2.314 301 Q HA 0.479 4.599 4.340 -0.366 0.000 0.258 301 Q C 0.539 176.398 176.000 -0.235 0.000 0.954 301 Q CA 0.356 56.074 55.803 -0.142 0.000 0.890 301 Q CB 1.098 29.783 28.738 -0.088 0.000 1.210 301 Q HN 0.318 nan 8.270 nan 0.000 0.410 302 I N 2.978 123.314 120.570 -0.390 0.000 2.377 302 I HA 0.347 4.297 4.170 -0.366 0.000 0.293 302 I C -1.019 174.842 176.117 -0.427 0.000 0.987 302 I CA -0.863 60.282 61.300 -0.258 0.000 1.185 302 I CB 0.741 38.650 38.000 -0.152 0.000 1.341 302 I HN 0.561 nan 8.210 nan 0.000 0.455 303 Y N 5.662 126.095 120.300 0.222 0.000 2.406 303 Y HA 0.436 4.765 4.550 -0.367 0.000 0.340 303 Y C -0.043 175.942 175.900 0.141 0.000 0.975 303 Y CA -0.731 57.488 58.100 0.199 0.000 1.056 303 Y CB 2.031 40.632 38.460 0.236 0.000 1.210 303 Y HN 0.434 nan 8.280 nan 0.000 0.448 304 I N 2.825 123.483 120.570 0.146 0.000 2.533 304 I HA 0.002 3.953 4.170 -0.366 0.000 0.284 304 I C 0.469 176.432 176.117 -0.256 0.000 1.109 304 I CA 0.514 61.629 61.300 -0.308 0.000 1.412 304 I CB 0.690 38.354 38.000 -0.561 0.000 1.396 304 I HN 0.857 nan 8.210 nan 0.000 0.543 305 N N 5.634 124.043 118.700 -0.486 0.000 2.319 305 N HA 0.044 4.564 4.740 -0.366 0.000 0.189 305 N C -0.610 174.774 175.510 -0.210 0.000 1.042 305 N CA 0.740 53.533 53.050 -0.429 0.000 0.879 305 N CB 0.334 38.276 38.487 -0.909 0.000 1.052 305 N HN 0.758 nan 8.380 nan 0.000 0.446 306 E N -1.683 118.368 120.200 -0.248 0.000 2.430 306 E HA 0.319 4.450 4.350 -0.366 0.000 0.279 306 E C -1.373 175.173 176.600 -0.091 0.000 1.003 306 E CA -0.949 55.419 56.400 -0.054 0.000 0.801 306 E CB 1.251 30.914 29.700 -0.062 0.000 1.313 306 E HN 0.129 nan 8.360 nan 0.000 0.459 307 T N -0.237 114.364 114.554 0.079 0.000 2.934 307 T HA 0.462 4.592 4.350 -0.366 0.000 0.283 307 T C -0.166 174.550 174.700 0.027 0.000 1.005 307 T CA -0.951 61.175 62.100 0.045 0.000 1.041 307 T CB 1.074 70.026 68.868 0.141 0.000 1.042 307 T HN 0.455 nan 8.240 nan 0.000 0.505 308 N N -0.120 118.596 118.700 0.027 0.000 2.504 308 N HA 0.443 4.963 4.740 -0.366 0.000 0.280 308 N C 0.563 176.065 175.510 -0.013 0.000 1.052 308 N CA -0.496 52.560 53.050 0.010 0.000 0.887 308 N CB 1.827 40.335 38.487 0.034 0.000 1.323 308 N HN 0.775 nan 8.380 nan 0.000 0.509 309 A N 3.664 126.454 122.820 -0.050 0.000 2.014 309 A HA 0.048 4.149 4.320 -0.366 0.000 0.218 309 A C 0.872 178.373 177.584 -0.137 0.000 1.163 309 A CA 1.011 53.001 52.037 -0.078 0.000 0.652 309 A CB -0.079 18.872 19.000 -0.081 0.000 0.808 309 A HN 0.683 nan 8.150 nan 0.000 0.449 310 M N -0.205 119.274 119.600 -0.202 0.000 1.949 310 M HA 0.365 4.625 4.480 -0.366 0.000 0.234 310 M C -3.375 172.685 176.300 -0.401 0.000 0.855 310 M CA -1.775 53.341 55.300 -0.307 0.000 0.800 310 M CB 1.386 33.786 32.600 -0.332 0.000 1.697 310 M HN -0.114 nan 8.290 nan 0.000 0.357 311 P HA 0.297 nan 4.420 nan 0.000 0.278 311 P C 0.509 177.939 177.300 0.218 0.000 1.258 311 P CA 0.145 63.274 63.100 0.048 0.000 0.811 311 P CB 0.720 32.486 31.700 0.111 0.000 1.063 312 G N 0.303 109.320 108.800 0.362 0.000 2.138 312 G HA2 -0.063 3.677 3.960 -0.366 0.000 0.244 312 G HA3 -0.063 3.677 3.960 -0.366 0.000 0.244 312 G C -0.522 174.633 174.900 0.424 0.000 1.166 312 G CA 0.016 45.341 45.100 0.375 0.000 0.902 312 G HN 0.477 nan 8.290 nan 0.000 0.460 313 F N 2.225 122.303 119.950 0.214 0.000 2.815 313 F HA 0.239 4.543 4.527 -0.373 0.000 0.335 313 F C 1.467 177.418 175.800 0.251 0.000 1.179 313 F CA -0.180 57.967 58.000 0.244 0.000 1.204 313 F CB 0.312 39.419 39.000 0.178 0.000 1.050 313 F HN 0.635 nan 8.300 nan 0.000 0.510 314 T N -2.090 112.565 114.554 0.168 0.000 2.754 314 T HA 0.441 4.571 4.350 -0.366 0.000 0.286 314 T C 1.697 176.288 174.700 -0.182 0.000 0.997 314 T CA -0.000 62.140 62.100 0.067 0.000 0.982 314 T CB 1.399 70.323 68.868 0.094 0.000 1.027 314 T HN 0.170 nan 8.240 nan 0.000 0.529 315 A N 0.407 123.015 122.820 -0.354 0.000 1.958 315 A HA 0.005 4.106 4.320 -0.366 0.000 0.221 315 A C 1.526 178.724 177.584 -0.643 0.000 1.178 315 A CA 1.412 52.986 52.037 -0.772 0.000 0.642 315 A CB -1.008 17.702 19.000 -0.483 0.000 0.816 315 A HN 0.797 nan 8.150 nan 0.000 0.453 316 F N -0.172 119.647 119.950 -0.217 0.000 2.668 316 F HA 0.269 4.577 4.527 -0.366 0.000 0.301 316 F C 0.812 176.576 175.800 -0.061 0.000 1.106 316 F CA -0.337 57.589 58.000 -0.124 0.000 1.289 316 F CB 0.229 39.179 39.000 -0.083 0.000 1.006 316 F HN -0.111 nan 8.300 nan 0.000 0.535 317 S N 0.918 116.667 115.700 0.081 0.000 2.585 317 S HA 0.037 4.287 4.470 -0.366 0.000 0.273 317 S C 1.449 176.118 174.600 0.114 0.000 1.339 317 S CA -0.482 57.791 58.200 0.122 0.000 1.028 317 S CB 1.029 64.324 63.200 0.159 0.000 0.906 317 S HN 0.369 nan 8.310 nan 0.000 0.528 318 M N 2.605 122.289 119.600 0.140 0.000 2.106 318 M HA -0.185 4.075 4.480 -0.366 0.000 0.259 318 M C 1.627 178.003 176.300 0.127 0.000 1.068 318 M CA 1.897 57.268 55.300 0.117 0.000 1.100 318 M CB -0.713 31.961 32.600 0.123 0.000 1.351 318 M HN 0.832 nan 8.290 nan 0.000 0.404 319 Y N 0.203 120.576 120.300 0.122 0.000 2.133 319 Y HA -0.048 4.329 4.550 -0.288 0.000 0.287 319 Y C -0.944 175.070 175.900 0.190 0.000 1.134 319 Y CA 1.860 60.072 58.100 0.186 0.000 1.133 319 Y CB -1.641 37.004 38.460 0.309 0.000 0.987 319 Y HN 0.240 nan 8.280 nan 0.000 0.502 320 P HA -0.183 nan 4.420 nan 0.000 0.215 320 P C 1.284 178.597 177.300 0.023 0.000 1.153 320 P CA 1.870 65.028 63.100 0.096 0.000 0.853 320 P CB -0.001 31.672 31.700 -0.046 0.000 0.788 321 K N -0.533 119.851 120.400 -0.028 0.000 2.147 321 K HA -0.058 4.042 4.320 -0.366 0.000 0.205 321 K C 2.086 178.655 176.600 -0.051 0.000 1.049 321 K CA 1.112 57.370 56.287 -0.047 0.000 0.936 321 K CB -1.150 31.331 32.500 -0.032 0.000 0.722 321 K HN 0.258 nan 8.250 nan 0.000 0.446 322 L N -1.573 119.584 121.223 -0.110 0.000 2.093 322 L HA -0.125 3.995 4.340 -0.366 0.000 0.208 322 L C 2.239 178.929 176.870 -0.301 0.000 1.085 322 L CA 1.117 55.821 54.840 -0.228 0.000 0.755 322 L CB -0.324 41.529 42.059 -0.343 0.000 0.904 322 L HN 0.221 nan 8.230 nan 0.000 0.435 323 W N 0.148 121.353 121.300 -0.158 0.000 2.436 323 W HA -0.128 4.530 4.660 -0.003 0.000 0.284 323 W C 2.535 179.024 176.519 -0.050 0.000 1.225 323 W CA 0.533 57.811 57.345 -0.113 0.000 1.271 323 W CB 0.060 29.440 29.460 -0.133 0.000 1.114 323 W HN 0.121 nan 8.180 nan 0.000 0.559 324 E N 0.647 120.942 120.200 0.157 0.000 2.085 324 E HA -0.303 3.827 4.350 -0.366 0.000 0.194 324 E C 1.846 178.485 176.600 0.066 0.000 0.994 324 E CA 1.571 58.023 56.400 0.087 0.000 0.801 324 E CB -0.281 29.426 29.700 0.012 0.000 0.743 324 E HN 0.130 nan 8.360 nan 0.000 0.453 325 N N -0.243 118.476 118.700 0.031 0.000 2.258 325 N HA -0.162 4.359 4.740 -0.366 0.000 0.187 325 N C 0.928 176.485 175.510 0.078 0.000 1.012 325 N CA 1.272 54.342 53.050 0.033 0.000 0.870 325 N CB 0.096 38.592 38.487 0.016 0.000 0.977 325 N HN 0.160 nan 8.380 nan 0.000 0.434 326 M N -1.360 118.304 119.600 0.107 0.000 2.475 326 M HA 0.351 4.611 4.480 -0.366 0.000 0.261 326 M C 1.050 177.450 176.300 0.166 0.000 1.177 326 M CA 0.421 55.813 55.300 0.152 0.000 0.979 326 M CB -0.257 32.442 32.600 0.165 0.000 1.482 326 M HN 0.214 nan 8.290 nan 0.000 0.484 327 G N 2.001 110.879 108.800 0.129 0.000 2.148 327 G HA2 -0.242 3.499 3.960 -0.366 0.000 0.254 327 G HA3 -0.242 3.499 3.960 -0.366 0.000 0.254 327 G C -0.235 174.729 174.900 0.106 0.000 0.981 327 G CA -0.112 45.047 45.100 0.099 0.000 0.670 327 G HN 0.448 nan 8.290 nan 0.000 0.528 328 L N 2.795 124.114 121.223 0.159 0.000 2.270 328 L HA 0.677 4.797 4.340 -0.366 0.000 0.286 328 L C 1.029 177.966 176.870 0.110 0.000 1.059 328 L CA -0.181 54.725 54.840 0.111 0.000 0.839 328 L CB 0.824 42.934 42.059 0.085 0.000 1.221 328 L HN 0.526 nan 8.230 nan 0.000 0.431 329 S N 3.160 118.904 115.700 0.074 0.000 2.589 329 S HA 0.011 4.262 4.470 -0.366 0.000 0.265 329 S C 1.290 175.960 174.600 0.116 0.000 1.342 329 S CA 0.033 58.283 58.200 0.084 0.000 1.005 329 S CB 0.171 63.408 63.200 0.062 0.000 0.909 329 S HN 0.665 nan 8.310 nan 0.000 0.555 330 Y N 2.370 122.648 120.300 -0.036 0.000 2.081 330 Y HA -0.080 4.245 4.550 -0.375 0.000 0.280 330 Y C -0.935 174.956 175.900 -0.015 0.000 1.163 330 Y CA 2.085 60.151 58.100 -0.057 0.000 1.135 330 Y CB -1.297 37.097 38.460 -0.110 0.000 0.970 330 Y HN 0.549 nan 8.280 nan 0.000 0.498 331 P HA -0.144 nan 4.420 nan 0.000 0.217 331 P C 0.836 178.122 177.300 -0.024 0.000 1.150 331 P CA 2.080 65.150 63.100 -0.050 0.000 0.832 331 P CB -0.009 31.704 31.700 0.022 0.000 0.787 332 E N -0.968 119.234 120.200 0.003 0.000 2.107 332 E HA -0.124 4.006 4.350 -0.366 0.000 0.191 332 E C 1.847 178.430 176.600 -0.028 0.000 0.982 332 E CA 0.418 56.818 56.400 -0.000 0.000 0.809 332 E CB -0.684 29.016 29.700 0.000 0.000 0.756 332 E HN 0.050 nan 8.360 nan 0.000 0.459 333 L N 1.286 122.489 121.223 -0.033 0.000 1.990 333 L HA -0.227 3.893 4.340 -0.366 0.000 0.213 333 L C 2.029 178.922 176.870 0.039 0.000 1.072 333 L CA 1.737 56.561 54.840 -0.026 0.000 0.755 333 L CB -0.431 41.661 42.059 0.055 0.000 0.889 333 L HN 0.148 nan 8.230 nan 0.000 0.432 334 I N -1.417 119.156 120.570 0.006 0.000 2.226 334 I HA -0.314 3.636 4.170 -0.366 0.000 0.245 334 I C 2.233 178.369 176.117 0.031 0.000 1.100 334 I CA 1.692 63.027 61.300 0.060 0.000 1.374 334 I CB -0.629 37.309 38.000 -0.103 0.000 1.057 334 I HN 0.276 nan 8.210 nan 0.000 0.413 335 T N 0.154 114.718 114.554 0.017 0.000 2.788 335 T HA -0.188 3.942 4.350 -0.366 0.000 0.268 335 T C 1.939 176.662 174.700 0.038 0.000 1.044 335 T CA 1.300 63.444 62.100 0.073 0.000 1.139 335 T CB -0.099 68.859 68.868 0.151 0.000 0.867 335 T HN 0.074 nan 8.240 nan 0.000 0.454 336 K N 1.431 121.828 120.400 -0.005 0.000 2.025 336 K HA 0.135 4.235 4.320 -0.366 0.000 0.207 336 K C 2.049 178.614 176.600 -0.058 0.000 1.049 336 K CA 1.161 57.422 56.287 -0.045 0.000 0.933 336 K CB -0.937 31.499 32.500 -0.107 0.000 0.714 336 K HN 0.306 nan 8.250 nan 0.000 0.438 337 L N 0.228 121.417 121.223 -0.058 0.000 2.129 337 L HA -0.179 3.942 4.340 -0.366 0.000 0.212 337 L C 2.247 179.012 176.870 -0.174 0.000 1.087 337 L CA 1.150 55.914 54.840 -0.127 0.000 0.757 337 L CB -0.298 41.663 42.059 -0.164 0.000 0.896 337 L HN 0.170 nan 8.230 nan 0.000 0.434 338 I N -1.146 119.361 120.570 -0.106 0.000 2.406 338 I HA -0.172 3.779 4.170 -0.366 0.000 0.249 338 I C 2.443 178.530 176.117 -0.050 0.000 1.122 338 I CA 0.683 61.926 61.300 -0.094 0.000 1.431 338 I CB -0.169 37.803 38.000 -0.047 0.000 1.087 338 I HN 0.181 nan 8.210 nan 0.000 0.424 339 E N 0.857 121.046 120.200 -0.018 0.000 2.072 339 E HA -0.119 4.011 4.350 -0.366 0.000 0.191 339 E C 2.355 178.938 176.600 -0.029 0.000 0.985 339 E CA 1.080 57.476 56.400 -0.006 0.000 0.801 339 E CB -0.330 29.373 29.700 0.006 0.000 0.750 339 E HN 0.466 nan 8.360 nan 0.000 0.452 340 L N 0.606 121.799 121.223 -0.050 0.000 2.046 340 L HA -0.167 3.953 4.340 -0.366 0.000 0.208 340 L C 2.540 179.359 176.870 -0.086 0.000 1.077 340 L CA 1.217 56.025 54.840 -0.054 0.000 0.747 340 L CB -0.633 41.394 42.059 -0.053 0.000 0.896 340 L HN 0.055 nan 8.230 nan 0.000 0.432 341 A N 0.407 123.148 122.820 -0.131 0.000 1.908 341 A HA -0.234 3.866 4.320 -0.366 0.000 0.218 341 A C 2.335 179.853 177.584 -0.110 0.000 1.181 341 A CA 1.894 53.826 52.037 -0.176 0.000 0.627 341 A CB -0.348 18.517 19.000 -0.226 0.000 0.818 341 A HN 0.344 nan 8.150 nan 0.000 0.445 342 K N -0.323 120.043 120.400 -0.057 0.000 2.057 342 K HA -0.111 3.990 4.320 -0.366 0.000 0.206 342 K C 2.026 178.636 176.600 0.017 0.000 1.050 342 K CA 1.458 57.744 56.287 -0.002 0.000 0.935 342 K CB -0.177 32.330 32.500 0.011 0.000 0.715 342 K HN 0.604 nan 8.250 nan 0.000 0.439 343 E N 0.579 120.776 120.200 -0.004 0.000 2.038 343 E HA -0.247 3.883 4.350 -0.366 0.000 0.195 343 E C 2.198 178.795 176.600 -0.005 0.000 1.000 343 E CA 1.258 57.659 56.400 0.001 0.000 0.803 343 E CB -0.044 29.660 29.700 0.006 0.000 0.750 343 E HN 0.184 nan 8.360 nan 0.000 0.448 344 R N 0.187 120.671 120.500 -0.026 0.000 2.083 344 R HA -0.200 3.921 4.340 -0.366 0.000 0.237 344 R C 2.508 178.795 176.300 -0.020 0.000 1.137 344 R CA 1.759 57.832 56.100 -0.045 0.000 0.951 344 R CB -0.338 29.899 30.300 -0.105 0.000 0.851 344 R HN 0.335 nan 8.270 nan 0.000 0.434 345 H N -0.073 118.925 119.070 -0.119 0.000 2.387 345 H HA -0.134 4.201 4.556 -0.367 0.000 0.299 345 H C 1.812 177.112 175.328 -0.047 0.000 1.099 345 H CA 2.013 58.007 56.048 -0.090 0.000 1.315 345 H CB 0.262 29.973 29.762 -0.087 0.000 1.380 345 H HN 0.413 nan 8.280 nan 0.000 0.513 346 Q N -0.101 119.672 119.800 -0.045 0.000 2.083 346 Q HA -0.110 4.010 4.340 -0.366 0.000 0.198 346 Q C 1.804 177.754 176.000 -0.085 0.000 0.969 346 Q CA 1.470 57.220 55.803 -0.088 0.000 0.838 346 Q CB 0.237 28.958 28.738 -0.028 0.000 0.900 346 Q HN 0.493 nan 8.270 nan 0.000 0.436 347 D N 0.418 120.787 120.400 -0.051 0.000 2.178 347 D HA -0.128 4.292 4.640 -0.366 0.000 0.201 347 D C 1.494 177.766 176.300 -0.046 0.000 0.980 347 D CA 1.116 55.095 54.000 -0.035 0.000 0.842 347 D CB 0.025 40.816 40.800 -0.016 0.000 0.948 347 D HN 0.122 nan 8.370 nan 0.000 0.472 348 K N 0.294 120.650 120.400 -0.073 0.000 2.026 348 K HA -0.114 3.986 4.320 -0.366 0.000 0.208 348 K C 2.187 178.739 176.600 -0.081 0.000 1.048 348 K CA 1.044 57.289 56.287 -0.070 0.000 0.929 348 K CB -0.084 32.372 32.500 -0.073 0.000 0.713 348 K HN 0.178 nan 8.250 nan 0.000 0.439 349 Q N 0.415 120.123 119.800 -0.152 0.000 2.224 349 Q HA -0.129 3.991 4.340 -0.366 0.000 0.203 349 Q C 1.801 177.784 176.000 -0.030 0.000 0.970 349 Q CA 1.081 56.813 55.803 -0.118 0.000 0.865 349 Q CB 0.073 28.688 28.738 -0.206 0.000 0.922 349 Q HN 0.079 nan 8.270 nan 0.000 0.445 350 K N 0.439 120.822 120.400 -0.029 0.000 2.097 350 K HA -0.076 4.024 4.320 -0.366 0.000 0.205 350 K C 1.494 178.148 176.600 0.089 0.000 1.050 350 K CA 1.077 57.380 56.287 0.027 0.000 0.938 350 K CB 0.111 32.613 32.500 0.004 0.000 0.718 350 K HN 0.111 nan 8.250 nan 0.000 0.442 351 N N 0.137 118.862 118.700 0.043 0.000 2.220 351 N HA -0.028 4.492 4.740 -0.366 0.000 0.182 351 N C 1.219 176.755 175.510 0.043 0.000 1.023 351 N CA 0.960 54.032 53.050 0.038 0.000 0.856 351 N CB 0.025 38.519 38.487 0.012 0.000 0.997 351 N HN 0.072 nan 8.380 nan 0.000 0.429 352 K N -0.174 120.248 120.400 0.037 0.000 2.103 352 K HA -0.185 3.915 4.320 -0.366 0.000 0.207 352 K C 1.852 178.497 176.600 0.075 0.000 1.048 352 K CA 1.125 57.435 56.287 0.039 0.000 0.930 352 K CB -0.235 32.279 32.500 0.023 0.000 0.716 352 K HN 0.271 nan 8.250 nan 0.000 0.444 353 Y N 1.794 122.077 120.300 -0.029 0.000 2.130 353 Y HA -0.177 4.153 4.550 -0.366 0.000 0.287 353 Y C 1.961 177.852 175.900 -0.016 0.000 1.124 353 Y CA 1.525 59.612 58.100 -0.022 0.000 1.118 353 Y CB 0.023 38.469 38.460 -0.024 0.000 0.994 353 Y HN -0.171 nan 8.280 nan 0.000 0.497 354 K N 0.292 120.749 120.400 0.096 0.000 2.152 354 K HA -0.183 3.917 4.320 -0.366 0.000 0.206 354 K C 1.972 178.521 176.600 -0.086 0.000 1.048 354 K CA 1.857 58.131 56.287 -0.021 0.000 0.933 354 K CB -0.280 32.260 32.500 0.066 0.000 0.721 354 K HN 0.420 nan 8.250 nan 0.000 0.447 355 I N 1.048 121.588 120.570 -0.050 0.000 2.133 355 I HA -0.282 3.668 4.170 -0.366 0.000 0.238 355 I C 1.394 177.457 176.117 -0.090 0.000 1.074 355 I CA 1.440 62.709 61.300 -0.052 0.000 1.342 355 I CB -0.226 37.760 38.000 -0.023 0.000 1.053 355 I HN 0.117 nan 8.210 nan 0.000 0.404 356 D N 0.447 120.782 120.400 -0.109 0.000 2.265 356 D HA -0.150 4.270 4.640 -0.366 0.000 0.208 356 D C 2.081 178.284 176.300 -0.161 0.000 0.977 356 D CA 0.965 54.895 54.000 -0.115 0.000 0.871 356 D CB -0.137 40.606 40.800 -0.096 0.000 0.925 356 D HN 0.255 nan 8.370 nan 0.000 0.485 357 R N -0.049 120.305 120.500 -0.243 0.000 2.280 357 R HA 0.212 4.332 4.340 -0.366 0.000 0.195 357 R C 0.798 177.012 176.300 -0.142 0.000 0.935 357 R CA -0.043 55.913 56.100 -0.240 0.000 1.033 357 R CB 0.393 30.455 30.300 -0.397 0.000 0.964 357 R HN -0.004 nan 8.270 nan 0.000 0.489 358 S N 0.000 115.634 115.700 -0.109 0.000 2.498 358 S HA 0.000 4.250 4.470 -0.366 0.000 0.327 358 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 358 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517