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 2i80_1_B DATA FIRST_RESID 3 DATA SEQUENCE KENICIVFGG KSAEHEVSIL TAQNVLNAID KDKYHVDIIY ITNDGDWRKQ DATA SEQUENCE NNITAEIKST DELHLENGEA LEISQLLKES SSGQPYDAVF PLLHGPNGED DATA SEQUENCE GTIQGLFEVL DVPYVGNGVL SAASSMDKLV MKQLFEHRGL PQLPYISFLR DATA SEQUENCE SEYEKYEHNI LKLVNDKLNY PVFVKPANLG SSVGISKCNN EAELKEGIKE DATA SEQUENCE AFQFDRKLVI EQGVNAREIE VAVLGNDYPE ATWPGEVVKD VAFXXXXXXX DATA SEQUENCE XXXXVQLQIP ADLDEDVQLT LRNMALEAFK ATDCSGLVRA DFFVTEDNQI DATA SEQUENCE YINETNAMPG FTAFSMYPKL WENMGLSYPE LITKLIELAK ERHQDKQKNK DATA SEQUENCE YKIDRSHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.018 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 3 K CB 0.000 32.513 32.500 0.022 0.000 1.064 4 E N 2.393 122.619 120.200 0.043 0.000 2.319 4 E HA 0.249 4.600 4.350 0.002 0.000 0.268 4 E C -0.573 176.196 176.600 0.282 0.000 1.050 4 E CA -0.966 55.530 56.400 0.160 0.000 0.878 4 E CB 0.937 30.787 29.700 0.251 0.000 1.066 4 E HN 0.371 nan 8.360 nan 0.000 0.406 5 N N 2.144 120.990 118.700 0.244 0.000 2.392 5 N HA 0.348 5.089 4.740 0.002 0.000 0.283 5 N C -0.839 174.910 175.510 0.399 0.000 1.003 5 N CA -0.368 52.856 53.050 0.290 0.000 0.892 5 N CB 1.377 39.925 38.487 0.102 0.000 1.193 5 N HN 0.301 nan 8.380 nan 0.000 0.487 6 I N 1.106 121.909 120.570 0.388 0.000 2.608 6 I HA 0.320 4.492 4.170 0.002 0.000 0.295 6 I C -0.053 176.112 176.117 0.081 0.000 1.049 6 I CA -0.704 60.718 61.300 0.204 0.000 1.063 6 I CB 1.716 39.756 38.000 0.067 0.000 1.248 6 I HN 0.413 nan 8.210 nan 0.000 0.424 7 C N 7.098 126.235 119.300 -0.271 0.000 2.408 7 C HA 0.654 5.115 4.460 0.002 0.000 0.321 7 C C -0.469 174.457 174.990 -0.107 0.000 1.245 7 C CA -0.446 58.341 59.018 -0.386 0.000 1.523 7 C CB 0.543 27.646 27.740 -1.062 0.000 2.178 7 C HN 0.506 nan 8.230 nan 0.000 0.488 8 I N 7.100 127.668 120.570 -0.004 0.000 2.339 8 I HA 0.384 4.555 4.170 0.002 0.000 0.290 8 I C 0.031 176.251 176.117 0.171 0.000 0.994 8 I CA -0.364 60.988 61.300 0.086 0.000 1.191 8 I CB 1.099 39.105 38.000 0.011 0.000 1.343 8 I HN 0.332 nan 8.210 nan 0.000 0.458 9 V N 8.063 128.067 119.914 0.150 0.000 2.435 9 V HA 0.613 4.734 4.120 0.002 0.000 0.290 9 V C -0.202 175.957 176.094 0.108 0.000 1.030 9 V CA -0.497 61.832 62.300 0.048 0.000 0.881 9 V CB 1.179 33.003 31.823 0.002 0.000 0.983 9 V HN 0.662 nan 8.190 nan 0.000 0.445 10 F N 1.668 121.540 119.950 -0.129 0.000 2.789 10 F HA 1.012 5.540 4.527 0.002 0.000 0.319 10 F C 0.389 176.106 175.800 -0.138 0.000 1.168 10 F CA -0.138 57.793 58.000 -0.115 0.000 0.934 10 F CB 1.172 40.122 39.000 -0.084 0.000 1.375 10 F HN 1.067 nan 8.300 nan 0.000 0.480 11 G N 0.079 108.838 108.800 -0.068 0.000 2.846 11 G HA2 0.510 4.471 3.960 0.002 0.000 0.225 11 G HA3 0.510 4.471 3.960 0.002 0.000 0.225 11 G C 0.347 175.234 174.900 -0.021 0.000 1.285 11 G CA 0.520 45.499 45.100 -0.202 0.000 1.055 11 G HN 3.158 nan 8.290 nan 0.000 0.579 12 G N -1.168 107.584 108.800 -0.079 0.000 2.617 12 G HA2 0.324 4.285 3.960 0.002 0.000 0.686 12 G HA3 0.324 4.285 3.960 0.002 0.000 0.686 12 G C 0.184 175.087 174.900 0.005 0.000 1.214 12 G CA 0.716 45.794 45.100 -0.036 0.000 0.796 12 G HN 1.061 nan 8.290 nan 0.000 0.654 13 K N -0.180 120.185 120.400 -0.059 0.000 2.314 13 K HA 0.100 4.421 4.320 0.002 0.000 0.198 13 K C 1.867 178.437 176.600 -0.050 0.000 1.045 13 K CA 0.964 57.198 56.287 -0.087 0.000 0.988 13 K CB -0.022 32.439 32.500 -0.065 0.000 0.783 13 K HN 0.823 nan 8.250 nan 0.000 0.484 14 S N 0.731 116.430 115.700 -0.002 0.000 2.584 14 S HA 0.186 4.658 4.470 0.002 0.000 0.270 14 S C 0.676 175.302 174.600 0.044 0.000 1.346 14 S CA -0.415 57.799 58.200 0.024 0.000 1.018 14 S CB 1.282 64.514 63.200 0.054 0.000 0.899 14 S HN 0.208 nan 8.310 nan 0.000 0.542 15 A N 0.220 123.065 122.820 0.042 0.000 2.604 15 A HA 0.182 4.503 4.320 0.002 0.000 0.248 15 A C 1.012 178.650 177.584 0.092 0.000 1.466 15 A CA -0.128 51.942 52.037 0.055 0.000 1.222 15 A CB -0.874 18.146 19.000 0.034 0.000 0.945 15 A HN 0.887 nan 8.150 nan 0.000 0.600 16 E N -1.329 118.944 120.200 0.121 0.000 2.676 16 E HA 0.001 4.352 4.350 0.002 0.000 0.222 16 E C 0.793 177.481 176.600 0.147 0.000 0.968 16 E CA -0.171 56.303 56.400 0.124 0.000 1.090 16 E CB 0.065 29.842 29.700 0.130 0.000 1.066 16 E HN 0.736 nan 8.360 nan 0.000 0.496 17 H N 2.645 121.748 119.070 0.055 0.000 2.297 17 H HA -0.241 4.316 4.556 0.002 0.000 0.289 17 H C 2.009 177.395 175.328 0.097 0.000 1.105 17 H CA 2.900 58.993 56.048 0.075 0.000 1.219 17 H CB 0.214 30.030 29.762 0.090 0.000 1.351 17 H HN 0.422 nan 8.280 nan 0.000 0.481 18 E N -0.755 119.552 120.200 0.177 0.000 2.072 18 E HA -0.101 4.250 4.350 0.002 0.000 0.190 18 E C 2.267 178.895 176.600 0.047 0.000 0.982 18 E CA 1.499 57.960 56.400 0.102 0.000 0.803 18 E CB -0.447 29.342 29.700 0.148 0.000 0.755 18 E HN 0.306 nan 8.360 nan 0.000 0.453 19 V N 1.408 121.356 119.914 0.057 0.000 2.358 19 V HA -0.263 3.859 4.120 0.002 0.000 0.246 19 V C 2.671 178.772 176.094 0.011 0.000 1.047 19 V CA 1.785 64.106 62.300 0.035 0.000 1.035 19 V CB -0.585 31.265 31.823 0.045 0.000 0.658 19 V HN 0.404 nan 8.190 nan 0.000 0.452 20 S N -0.119 115.592 115.700 0.018 0.000 2.365 20 S HA -0.218 4.253 4.470 0.002 0.000 0.225 20 S C 1.939 176.537 174.600 -0.002 0.000 1.039 20 S CA 2.073 60.285 58.200 0.022 0.000 1.033 20 S CB -0.386 62.843 63.200 0.048 0.000 0.887 20 S HN 0.516 nan 8.310 nan 0.000 0.447 21 I N 1.199 121.748 120.570 -0.034 0.000 2.179 21 I HA -0.151 4.020 4.170 0.002 0.000 0.242 21 I C 2.467 178.445 176.117 -0.232 0.000 1.088 21 I CA 1.109 62.302 61.300 -0.178 0.000 1.357 21 I CB -0.370 37.488 38.000 -0.237 0.000 1.051 21 I HN 0.361 nan 8.210 nan 0.000 0.409 22 L N 0.497 121.651 121.223 -0.116 0.000 2.042 22 L HA -0.245 4.096 4.340 0.002 0.000 0.210 22 L C 2.555 179.361 176.870 -0.107 0.000 1.076 22 L CA 2.019 56.804 54.840 -0.092 0.000 0.749 22 L CB -0.543 41.497 42.059 -0.032 0.000 0.893 22 L HN 0.323 nan 8.230 nan 0.000 0.432 23 T N -0.005 114.502 114.554 -0.078 0.000 2.746 23 T HA -0.123 4.228 4.350 0.002 0.000 0.267 23 T C 1.934 176.573 174.700 -0.100 0.000 1.039 23 T CA 1.194 63.275 62.100 -0.033 0.000 1.142 23 T CB -0.318 68.569 68.868 0.032 0.000 0.866 23 T HN 0.533 nan 8.240 nan 0.000 0.444 24 A N 1.458 124.136 122.820 -0.236 0.000 1.877 24 A HA -0.199 4.122 4.320 0.002 0.000 0.216 24 A C 2.325 179.685 177.584 -0.373 0.000 1.186 24 A CA 1.921 53.709 52.037 -0.416 0.000 0.620 24 A CB -0.824 17.589 19.000 -0.978 0.000 0.822 24 A HN 0.565 nan 8.150 nan 0.000 0.443 25 Q N -0.178 119.418 119.800 -0.339 0.000 2.061 25 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 25 Q C 1.945 177.854 176.000 -0.151 0.000 0.984 25 Q CA 1.796 57.460 55.803 -0.232 0.000 0.846 25 Q CB -0.296 28.331 28.738 -0.185 0.000 0.902 25 Q HN 0.746 nan 8.270 nan 0.000 0.421 26 N N -0.341 118.289 118.700 -0.116 0.000 2.043 26 N HA -0.157 4.584 4.740 0.002 0.000 0.193 26 N C 1.927 177.460 175.510 0.040 0.000 1.037 26 N CA 1.741 54.767 53.050 -0.041 0.000 0.851 26 N CB -0.086 38.364 38.487 -0.061 0.000 1.027 26 N HN 0.125 nan 8.380 nan 0.000 0.422 27 V N 2.092 121.981 119.914 -0.041 0.000 2.358 27 V HA -0.166 3.955 4.120 0.002 0.000 0.246 27 V C 2.439 178.372 176.094 -0.270 0.000 1.047 27 V CA 1.118 63.291 62.300 -0.212 0.000 1.035 27 V CB -0.429 31.212 31.823 -0.302 0.000 0.658 27 V HN 0.263 nan 8.190 nan 0.000 0.452 28 L N 0.232 121.319 121.223 -0.226 0.000 2.131 28 L HA -0.155 4.186 4.340 0.002 0.000 0.210 28 L C 2.198 178.986 176.870 -0.138 0.000 1.092 28 L CA 1.357 56.080 54.840 -0.195 0.000 0.759 28 L CB -0.488 41.457 42.059 -0.189 0.000 0.903 28 L HN 0.396 nan 8.230 nan 0.000 0.435 29 N N -0.420 118.215 118.700 -0.107 0.000 2.424 29 N HA 0.017 4.759 4.740 0.002 0.000 0.178 29 N C 1.504 176.986 175.510 -0.047 0.000 1.060 29 N CA 0.962 53.973 53.050 -0.065 0.000 0.901 29 N CB 0.170 38.628 38.487 -0.048 0.000 0.979 29 N HN 0.207 nan 8.380 nan 0.000 0.451 30 A N -0.013 122.762 122.820 -0.074 0.000 2.275 30 A HA 0.234 4.556 4.320 0.002 0.000 0.212 30 A C 0.857 178.357 177.584 -0.139 0.000 1.201 30 A CA -0.235 51.744 52.037 -0.097 0.000 0.843 30 A CB -0.012 18.864 19.000 -0.206 0.000 0.873 30 A HN 0.170 nan 8.150 nan 0.000 0.492 31 I N 1.219 121.708 120.570 -0.135 0.000 2.371 31 I HA 0.073 4.245 4.170 0.002 0.000 0.290 31 I C -0.462 175.671 176.117 0.025 0.000 1.028 31 I CA -0.490 60.762 61.300 -0.081 0.000 1.345 31 I CB 0.734 38.645 38.000 -0.148 0.000 1.407 31 I HN 0.128 nan 8.210 nan 0.000 0.501 32 D N 6.765 127.231 120.400 0.110 0.000 2.348 32 D HA 0.023 4.665 4.640 0.002 0.000 0.253 32 D C 0.409 176.774 176.300 0.107 0.000 1.161 32 D CA -0.008 54.043 54.000 0.085 0.000 0.876 32 D CB 1.343 42.181 40.800 0.062 0.000 1.160 32 D HN 0.337 nan 8.370 nan 0.000 0.459 33 K N 1.936 122.363 120.400 0.046 0.000 2.444 33 K HA 0.064 4.386 4.320 0.002 0.000 0.193 33 K C 0.471 177.076 176.600 0.008 0.000 1.024 33 K CA 0.253 56.558 56.287 0.031 0.000 1.077 33 K CB 0.527 33.021 32.500 -0.010 0.000 0.833 33 K HN 0.330 nan 8.250 nan 0.000 0.517 34 D N -0.486 119.911 120.400 -0.006 0.000 2.389 34 D HA 0.036 4.677 4.640 0.002 0.000 0.206 34 D C 1.133 177.391 176.300 -0.069 0.000 1.055 34 D CA 0.447 54.433 54.000 -0.024 0.000 0.856 34 D CB 0.499 41.286 40.800 -0.022 0.000 0.957 34 D HN 0.065 nan 8.370 nan 0.000 0.509 35 K N -0.427 119.893 120.400 -0.133 0.000 2.242 35 K HA 0.067 4.388 4.320 0.002 0.000 0.200 35 K C -0.089 176.211 176.600 -0.501 0.000 1.050 35 K CA 0.415 56.480 56.287 -0.371 0.000 0.981 35 K CB 0.733 32.902 32.500 -0.551 0.000 0.795 35 K HN 0.125 nan 8.250 nan 0.000 0.477 36 Y N 0.123 120.448 120.300 0.042 0.000 2.361 36 Y HA 0.220 4.771 4.550 0.002 0.000 0.337 36 Y C -0.173 175.776 175.900 0.081 0.000 0.965 36 Y CA -1.044 57.098 58.100 0.070 0.000 1.091 36 Y CB 1.437 39.927 38.460 0.051 0.000 1.182 36 Y HN -0.008 nan 8.280 nan 0.000 0.450 37 H N 3.568 122.757 119.070 0.197 0.000 2.668 37 H HA 0.450 5.007 4.556 0.002 0.000 0.303 37 H C -1.158 174.276 175.328 0.176 0.000 1.074 37 H CA 0.010 56.143 56.048 0.142 0.000 1.406 37 H CB 1.000 30.823 29.762 0.103 0.000 1.442 37 H HN 0.432 nan 8.280 nan 0.000 0.482 38 V N 6.312 126.301 119.914 0.124 0.000 2.487 38 V HA 0.164 4.285 4.120 0.002 0.000 0.298 38 V C -0.166 176.007 176.094 0.132 0.000 1.028 38 V CA -0.930 61.448 62.300 0.131 0.000 0.860 38 V CB 1.962 33.809 31.823 0.040 0.000 0.991 38 V HN 0.744 nan 8.190 nan 0.000 0.427 39 D N 4.008 124.525 120.400 0.196 0.000 2.340 39 D HA 0.684 5.325 4.640 0.002 0.000 0.243 39 D C -0.313 176.057 176.300 0.117 0.000 0.988 39 D CA -0.230 53.878 54.000 0.179 0.000 0.959 39 D CB 2.903 43.876 40.800 0.289 0.000 1.226 39 D HN 0.602 nan 8.370 nan 0.000 0.509 40 I N -2.473 118.180 120.570 0.139 0.000 2.689 40 I HA 0.602 4.773 4.170 0.002 0.000 0.299 40 I C -0.947 175.275 176.117 0.174 0.000 1.059 40 I CA -0.969 60.444 61.300 0.190 0.000 1.055 40 I CB 2.063 40.229 38.000 0.278 0.000 1.243 40 I HN 0.133 nan 8.210 nan 0.000 0.425 41 I N 5.040 125.679 120.570 0.115 0.000 2.447 41 I HA 0.306 4.478 4.170 0.002 0.000 0.287 41 I C -1.472 174.399 176.117 -0.411 0.000 1.023 41 I CA -0.737 60.539 61.300 -0.040 0.000 1.083 41 I CB 1.968 39.966 38.000 -0.004 0.000 1.245 41 I HN 0.569 nan 8.210 nan 0.000 0.434 42 Y N 7.909 127.833 120.300 -0.627 0.000 2.331 42 Y HA 0.597 5.149 4.550 0.003 0.000 0.338 42 Y C -0.671 174.841 175.900 -0.647 0.000 0.976 42 Y CA -1.057 56.425 58.100 -1.030 0.000 1.137 42 Y CB 0.981 39.019 38.460 -0.703 0.000 1.172 42 Y HN 0.360 nan 8.280 nan 0.000 0.478 43 I N 7.034 126.915 120.570 -1.149 0.000 2.312 43 I HA 0.233 4.404 4.170 0.002 0.000 0.290 43 I C 0.496 176.049 176.117 -0.941 0.000 1.008 43 I CA -0.726 59.977 61.300 -0.995 0.000 1.226 43 I CB 1.143 38.510 38.000 -1.055 0.000 1.371 43 I HN 0.672 nan 8.210 nan 0.000 0.468 44 T N 1.178 115.297 114.554 -0.725 0.000 2.748 44 T HA 0.056 4.408 4.350 0.002 0.000 0.304 44 T C 0.569 175.111 174.700 -0.264 0.000 1.041 44 T CA -0.552 61.283 62.100 -0.442 0.000 1.033 44 T CB 0.124 68.873 68.868 -0.198 0.000 0.995 44 T HN 0.580 nan 8.240 nan 0.000 0.536 45 N N 0.961 119.483 118.700 -0.295 0.000 2.938 45 N HA 0.158 4.899 4.740 0.002 0.000 0.286 45 N C -0.486 174.944 175.510 -0.134 0.000 1.316 45 N CA -0.113 52.779 53.050 -0.264 0.000 1.063 45 N CB -0.056 38.239 38.487 -0.320 0.000 1.388 45 N HN 0.584 nan 8.380 nan 0.000 0.545 46 D N -1.663 118.675 120.400 -0.104 0.000 2.249 46 D HA 0.117 4.758 4.640 0.002 0.000 0.371 46 D C 1.114 177.406 176.300 -0.013 0.000 1.055 46 D CA 0.576 54.548 54.000 -0.047 0.000 0.897 46 D CB 0.409 41.193 40.800 -0.028 0.000 1.466 46 D HN 0.180 nan 8.370 nan 0.000 0.516 47 G N 1.498 110.285 108.800 -0.022 0.000 2.143 47 G HA2 -0.244 3.717 3.960 0.002 0.000 0.249 47 G HA3 -0.244 3.717 3.960 0.002 0.000 0.249 47 G C -0.172 174.845 174.900 0.194 0.000 0.981 47 G CA 0.160 45.313 45.100 0.089 0.000 0.665 47 G HN 0.295 nan 8.290 nan 0.000 0.528 48 D N -0.031 120.410 120.400 0.069 0.000 2.343 48 D HA 0.433 5.074 4.640 0.002 0.000 0.255 48 D C 0.141 176.502 176.300 0.102 0.000 1.187 48 D CA -0.070 53.994 54.000 0.108 0.000 0.875 48 D CB 0.202 41.025 40.800 0.038 0.000 1.136 48 D HN 0.214 nan 8.370 nan 0.000 0.469 49 W N 3.775 125.022 121.300 -0.088 0.000 2.338 49 W HA 0.417 5.078 4.660 0.002 0.000 0.307 49 W C 0.397 176.889 176.519 -0.044 0.000 1.167 49 W CA -0.642 56.648 57.345 -0.091 0.000 1.208 49 W CB 0.740 30.166 29.460 -0.057 0.000 1.228 49 W HN 0.116 nan 8.180 nan 0.000 0.499 50 R N 3.006 123.561 120.500 0.093 0.000 2.409 50 R HA 0.352 4.694 4.340 0.002 0.000 0.313 50 R C -0.448 175.926 176.300 0.125 0.000 0.953 50 R CA -1.053 55.121 56.100 0.124 0.000 0.849 50 R CB 2.070 32.462 30.300 0.155 0.000 1.171 50 R HN 0.304 nan 8.270 nan 0.000 0.458 51 K N 2.049 122.534 120.400 0.143 0.000 2.138 51 K HA 0.231 4.552 4.320 0.002 0.000 0.263 51 K C -1.018 175.661 176.600 0.132 0.000 0.965 51 K CA -0.488 55.886 56.287 0.146 0.000 0.868 51 K CB 1.656 34.255 32.500 0.165 0.000 1.083 51 K HN 0.465 nan 8.250 nan 0.000 0.443 52 Q N 3.064 122.945 119.800 0.135 0.000 2.323 52 Q HA 0.296 4.638 4.340 0.002 0.000 0.271 52 Q C -1.314 174.759 176.000 0.120 0.000 1.048 52 Q CA -0.901 54.971 55.803 0.115 0.000 0.792 52 Q CB 1.421 30.220 28.738 0.102 0.000 1.280 52 Q HN 0.598 nan 8.270 nan 0.000 0.441 53 N N 2.417 121.182 118.700 0.109 0.000 2.492 53 N HA 0.188 4.929 4.740 0.002 0.000 0.289 53 N C -0.675 174.889 175.510 0.090 0.000 1.133 53 N CA -0.223 52.900 53.050 0.123 0.000 0.961 53 N CB 0.952 39.513 38.487 0.123 0.000 1.186 53 N HN 0.780 nan 8.380 nan 0.000 0.493 54 N N 0.957 119.713 118.700 0.095 0.000 2.641 54 N HA -0.167 4.574 4.740 0.002 0.000 0.267 54 N C -1.136 174.353 175.510 -0.036 0.000 1.087 54 N CA 0.196 53.244 53.050 -0.004 0.000 0.731 54 N CB -0.935 37.561 38.487 0.016 0.000 0.886 54 N HN 0.395 nan 8.380 nan 0.000 0.547 55 I N 1.092 121.648 120.570 -0.025 0.000 2.436 55 I HA 0.075 4.247 4.170 0.002 0.000 0.289 55 I C 1.736 177.817 176.117 -0.060 0.000 1.083 55 I CA 0.486 61.768 61.300 -0.029 0.000 1.372 55 I CB 0.512 38.498 38.000 -0.023 0.000 1.408 55 I HN 0.423 nan 8.210 nan 0.000 0.516 56 T N 4.474 118.995 114.554 -0.054 0.000 3.043 56 T HA 0.515 4.866 4.350 0.002 0.000 0.272 56 T C 0.196 174.872 174.700 -0.040 0.000 0.990 56 T CA 0.082 62.145 62.100 -0.060 0.000 0.897 56 T CB 0.136 68.966 68.868 -0.063 0.000 1.111 56 T HN 0.724 nan 8.240 nan 0.000 0.529 57 A N 0.642 123.442 122.820 -0.035 0.000 2.539 57 A HA 0.709 5.030 4.320 0.002 0.000 0.296 57 A C -0.876 176.689 177.584 -0.032 0.000 1.073 57 A CA -0.788 51.232 52.037 -0.028 0.000 0.700 57 A CB 1.149 20.136 19.000 -0.021 0.000 1.296 57 A HN 0.249 nan 8.150 nan 0.000 0.405 58 E N 0.524 120.707 120.200 -0.028 0.000 2.414 58 E HA 0.099 4.450 4.350 0.002 0.000 0.263 58 E C -0.758 175.820 176.600 -0.038 0.000 1.000 58 E CA 0.138 56.518 56.400 -0.033 0.000 0.914 58 E CB 0.604 30.291 29.700 -0.022 0.000 0.948 58 E HN 0.373 nan 8.360 nan 0.000 0.444 59 I N 4.075 124.613 120.570 -0.053 0.000 2.260 59 I HA -0.019 4.152 4.170 0.002 0.000 0.297 59 I C 1.541 177.630 176.117 -0.047 0.000 1.143 59 I CA 0.294 61.558 61.300 -0.060 0.000 1.271 59 I CB 0.069 38.010 38.000 -0.098 0.000 1.461 59 I HN 0.304 nan 8.210 nan 0.000 0.530 60 K N 1.845 122.226 120.400 -0.031 0.000 2.147 60 K HA -0.044 4.278 4.320 0.002 0.000 0.205 60 K C 0.839 177.428 176.600 -0.019 0.000 1.049 60 K CA 0.792 57.067 56.287 -0.020 0.000 0.936 60 K CB 0.071 32.564 32.500 -0.013 0.000 0.722 60 K HN 0.516 nan 8.250 nan 0.000 0.446 61 S N -1.238 114.447 115.700 -0.024 0.000 2.549 61 S HA 0.150 4.622 4.470 0.002 0.000 0.280 61 S C 0.561 175.145 174.600 -0.025 0.000 1.109 61 S CA -0.730 57.460 58.200 -0.017 0.000 0.905 61 S CB 1.957 65.153 63.200 -0.007 0.000 1.081 61 S HN 0.015 nan 8.310 nan 0.000 0.477 62 T N 2.669 117.215 114.554 -0.013 0.000 2.897 62 T HA -0.083 4.268 4.350 0.002 0.000 0.271 62 T C 0.894 175.651 174.700 0.096 0.000 1.084 62 T CA 1.779 63.877 62.100 -0.003 0.000 1.123 62 T CB -0.484 68.397 68.868 0.022 0.000 0.865 62 T HN 0.619 nan 8.240 nan 0.000 0.496 63 D N 1.205 121.652 120.400 0.078 0.000 2.117 63 D HA -0.077 4.564 4.640 0.002 0.000 0.197 63 D C 2.115 178.464 176.300 0.081 0.000 0.987 63 D CA 0.903 54.953 54.000 0.083 0.000 0.829 63 D CB -0.289 40.507 40.800 -0.008 0.000 0.961 63 D HN 0.544 nan 8.370 nan 0.000 0.460 64 E N 0.017 120.229 120.200 0.021 0.000 2.187 64 E HA -0.175 4.176 4.350 0.002 0.000 0.199 64 E C 1.887 178.470 176.600 -0.029 0.000 1.004 64 E CA 0.639 57.035 56.400 -0.007 0.000 0.813 64 E CB -0.054 29.628 29.700 -0.029 0.000 0.736 64 E HN 0.349 nan 8.360 nan 0.000 0.468 65 L N -0.046 121.137 121.223 -0.066 0.000 2.585 65 L HA 0.045 4.386 4.340 0.002 0.000 0.226 65 L C 0.736 177.372 176.870 -0.390 0.000 1.113 65 L CA -0.098 54.640 54.840 -0.169 0.000 0.876 65 L CB 0.080 41.949 42.059 -0.317 0.000 1.072 65 L HN 0.093 nan 8.230 nan 0.000 0.468 66 H N 2.673 121.534 119.070 -0.350 0.000 3.460 66 H HA 0.148 4.706 4.556 0.002 0.000 0.238 66 H C 0.143 175.289 175.328 -0.303 0.000 1.752 66 H CA -0.134 55.621 56.048 -0.488 0.000 1.503 66 H CB -0.358 29.322 29.762 -0.137 0.000 1.830 66 H HN 0.196 nan 8.280 nan 0.000 0.614 67 L N 1.799 122.825 121.223 -0.328 0.000 2.525 67 L HA -0.065 4.276 4.340 0.002 0.000 0.278 67 L C 1.313 178.275 176.870 0.152 0.000 1.218 67 L CA 0.472 55.323 54.840 0.018 0.000 0.878 67 L CB 0.639 42.763 42.059 0.108 0.000 1.127 67 L HN 0.492 nan 8.230 nan 0.000 0.492 68 E N 1.196 121.466 120.200 0.117 0.000 2.364 68 E HA 0.094 4.445 4.350 0.002 0.000 0.196 68 E C -0.121 176.544 176.600 0.109 0.000 0.990 68 E CA 0.232 56.703 56.400 0.117 0.000 0.886 68 E CB 0.435 30.184 29.700 0.082 0.000 0.866 68 E HN 0.555 nan 8.360 nan 0.000 0.493 69 N N -0.039 118.723 118.700 0.104 0.000 2.229 69 N HA 0.419 5.160 4.740 0.002 0.000 0.298 69 N C -0.800 174.773 175.510 0.105 0.000 1.114 69 N CA -0.284 52.821 53.050 0.093 0.000 0.776 69 N CB 2.168 40.699 38.487 0.073 0.000 1.501 69 N HN 0.054 nan 8.380 nan 0.000 0.474 70 G N -0.481 108.379 108.800 0.100 0.000 2.519 70 G HA2 0.270 4.231 3.960 0.002 0.000 0.307 70 G HA3 0.270 4.231 3.960 0.002 0.000 0.307 70 G C -0.781 174.174 174.900 0.092 0.000 1.266 70 G CA -0.501 44.663 45.100 0.107 0.000 0.970 70 G HN 0.514 nan 8.290 nan 0.000 0.481 71 E N 1.044 121.302 120.200 0.096 0.000 2.481 71 E HA 0.141 4.492 4.350 0.002 0.000 0.240 71 E C 1.762 178.409 176.600 0.079 0.000 1.193 71 E CA 0.324 56.775 56.400 0.085 0.000 0.955 71 E CB 0.081 29.838 29.700 0.095 0.000 1.006 71 E HN 0.568 nan 8.360 nan 0.000 0.483 72 A N 5.429 128.287 122.820 0.063 0.000 2.117 72 A HA -0.214 4.107 4.320 0.002 0.000 0.224 72 A C 1.037 178.648 177.584 0.045 0.000 1.167 72 A CA 0.947 53.016 52.037 0.053 0.000 0.664 72 A CB -0.555 18.469 19.000 0.040 0.000 0.811 72 A HN 0.678 nan 8.150 nan 0.000 0.470 73 L N -0.258 120.991 121.223 0.043 0.000 2.477 73 L HA -0.019 4.323 4.340 0.002 0.000 0.289 73 L C 0.646 177.521 176.870 0.008 0.000 1.279 73 L CA -0.126 54.730 54.840 0.026 0.000 0.825 73 L CB 0.046 42.125 42.059 0.034 0.000 1.085 73 L HN 0.316 nan 8.230 nan 0.000 0.548 74 E N 0.582 120.768 120.200 -0.022 0.000 2.349 74 E HA 0.148 4.499 4.350 0.002 0.000 0.262 74 E C 1.246 177.779 176.600 -0.113 0.000 1.088 74 E CA -0.281 56.075 56.400 -0.073 0.000 0.899 74 E CB 1.004 30.657 29.700 -0.079 0.000 1.044 74 E HN 0.427 nan 8.360 nan 0.000 0.420 75 I N 0.702 121.120 120.570 -0.253 0.000 2.113 75 I HA -0.402 3.770 4.170 0.002 0.000 0.242 75 I C 2.466 178.443 176.117 -0.233 0.000 1.057 75 I CA 1.487 62.526 61.300 -0.435 0.000 1.314 75 I CB -0.470 37.025 38.000 -0.842 0.000 1.022 75 I HN 0.431 nan 8.210 nan 0.000 0.408 76 S N 0.058 115.652 115.700 -0.175 0.000 2.380 76 S HA -0.328 4.144 4.470 0.002 0.000 0.229 76 S C 1.978 176.569 174.600 -0.017 0.000 1.050 76 S CA 2.150 60.304 58.200 -0.078 0.000 1.100 76 S CB -0.266 62.893 63.200 -0.068 0.000 0.984 76 S HN 0.478 nan 8.310 nan 0.000 0.434 77 Q N 0.068 119.858 119.800 -0.017 0.000 2.119 77 Q HA 0.021 4.362 4.340 0.002 0.000 0.201 77 Q C 2.298 178.332 176.000 0.057 0.000 0.972 77 Q CA 1.220 57.032 55.803 0.015 0.000 0.847 77 Q CB -0.248 28.494 28.738 0.006 0.000 0.903 77 Q HN 0.515 nan 8.270 nan 0.000 0.433 78 L N 0.023 121.288 121.223 0.069 0.000 2.141 78 L HA -0.153 4.188 4.340 0.002 0.000 0.209 78 L C 2.020 179.032 176.870 0.237 0.000 1.094 78 L CA 0.882 55.813 54.840 0.152 0.000 0.763 78 L CB -0.176 41.991 42.059 0.180 0.000 0.908 78 L HN 0.272 nan 8.230 nan 0.000 0.437 79 L N -1.029 120.310 121.223 0.194 0.000 2.354 79 L HA -0.013 4.328 4.340 0.002 0.000 0.212 79 L C 2.147 179.169 176.870 0.254 0.000 1.091 79 L CA 0.432 55.426 54.840 0.256 0.000 0.828 79 L CB -0.073 42.115 42.059 0.214 0.000 0.973 79 L HN 0.118 nan 8.230 nan 0.000 0.461 80 K N 0.294 120.776 120.400 0.137 0.000 2.426 80 K HA 0.140 4.461 4.320 0.002 0.000 0.193 80 K C -0.237 176.356 176.600 -0.011 0.000 1.028 80 K CA 0.452 56.781 56.287 0.071 0.000 1.047 80 K CB 0.425 32.947 32.500 0.038 0.000 0.821 80 K HN 0.332 nan 8.250 nan 0.000 0.513 81 E N 0.620 120.789 120.200 -0.053 0.000 2.321 81 E HA 0.108 4.459 4.350 0.002 0.000 0.278 81 E C -1.002 175.353 176.600 -0.407 0.000 0.902 81 E CA -0.465 55.809 56.400 -0.210 0.000 0.758 81 E CB 2.100 31.735 29.700 -0.109 0.000 1.213 81 E HN 0.034 nan 8.360 nan 0.000 0.426 82 S N 0.421 115.688 115.700 -0.721 0.000 2.655 82 S HA 0.115 4.586 4.470 0.002 0.000 0.265 82 S C 1.309 175.770 174.600 -0.231 0.000 1.240 82 S CA -0.051 57.683 58.200 -0.777 0.000 0.986 82 S CB 1.228 63.964 63.200 -0.774 0.000 0.985 82 S HN 0.588 nan 8.310 nan 0.000 0.562 83 S N 0.468 116.146 115.700 -0.037 0.000 2.419 83 S HA -0.135 4.337 4.470 0.002 0.000 0.233 83 S C 1.789 176.361 174.600 -0.047 0.000 1.016 83 S CA 0.971 59.191 58.200 0.035 0.000 0.974 83 S CB -1.172 62.127 63.200 0.164 0.000 0.786 83 S HN 1.093 nan 8.310 nan 0.000 0.492 84 S N 0.606 116.208 115.700 -0.164 0.000 2.607 84 S HA 0.387 4.858 4.470 0.002 0.000 0.224 84 S C 1.637 176.137 174.600 -0.167 0.000 0.969 84 S CA 0.602 58.651 58.200 -0.251 0.000 0.927 84 S CB -0.724 62.224 63.200 -0.420 0.000 0.772 84 S HN 1.425 nan 8.310 nan 0.000 0.533 85 G N 0.017 108.731 108.800 -0.143 0.000 2.195 85 G HA2 -0.228 3.734 3.960 0.002 0.000 0.246 85 G HA3 -0.228 3.734 3.960 0.002 0.000 0.246 85 G C -0.148 174.676 174.900 -0.127 0.000 0.984 85 G CA 0.204 45.236 45.100 -0.113 0.000 0.633 85 G HN 0.634 nan 8.290 nan 0.000 0.525 86 Q N 0.500 120.200 119.800 -0.167 0.000 2.248 86 Q HA 0.548 4.889 4.340 0.002 0.000 0.263 86 Q C -2.610 173.255 176.000 -0.224 0.000 1.007 86 Q CA -2.273 53.438 55.803 -0.152 0.000 0.877 86 Q CB 1.846 30.509 28.738 -0.125 0.000 1.315 86 Q HN 0.132 nan 8.270 nan 0.000 0.454 87 P HA -0.108 nan 4.420 nan 0.000 0.269 87 P C -1.195 175.983 177.300 -0.204 0.000 1.217 87 P CA 0.331 63.324 63.100 -0.179 0.000 0.783 87 P CB 0.269 31.930 31.700 -0.064 0.000 0.898 88 Y N 0.332 120.604 120.300 -0.046 0.000 2.397 88 Y HA -0.024 4.527 4.550 0.002 0.000 0.335 88 Y C 1.935 177.791 175.900 -0.073 0.000 1.213 88 Y CA 0.525 58.597 58.100 -0.047 0.000 1.391 88 Y CB 0.094 38.511 38.460 -0.072 0.000 1.293 88 Y HN 0.426 nan 8.280 nan 0.000 0.557 89 D N 1.518 121.998 120.400 0.134 0.000 2.194 89 D HA 0.087 4.729 4.640 0.002 0.000 0.204 89 D C 0.078 176.368 176.300 -0.018 0.000 0.964 89 D CA 1.057 55.093 54.000 0.058 0.000 0.846 89 D CB 0.304 41.170 40.800 0.110 0.000 0.962 89 D HN 0.500 nan 8.370 nan 0.000 0.490 90 A N 0.252 123.060 122.820 -0.019 0.000 2.555 90 A HA 0.472 4.793 4.320 0.002 0.000 0.297 90 A C -1.223 176.228 177.584 -0.222 0.000 1.060 90 A CA -0.600 51.330 52.037 -0.178 0.000 0.710 90 A CB 1.591 20.445 19.000 -0.244 0.000 1.282 90 A HN -0.101 nan 8.150 nan 0.000 0.399 91 V N 2.057 121.760 119.914 -0.351 0.000 2.417 91 V HA 0.494 4.615 4.120 0.002 0.000 0.291 91 V C -0.868 175.047 176.094 -0.299 0.000 1.024 91 V CA -0.288 61.784 62.300 -0.380 0.000 0.861 91 V CB 1.210 32.637 31.823 -0.660 0.000 0.985 91 V HN 0.714 nan 8.190 nan 0.000 0.436 92 F N 6.552 126.405 119.950 -0.162 0.000 2.404 92 F HA 0.415 4.943 4.527 0.003 0.000 0.358 92 F C -1.903 173.894 175.800 -0.006 0.000 1.120 92 F CA -2.165 55.779 58.000 -0.094 0.000 1.144 92 F CB 1.654 40.577 39.000 -0.128 0.000 1.133 92 F HN 0.310 nan 8.300 nan 0.000 0.495 93 P HA 0.162 nan 4.420 nan 0.000 0.251 93 P C -0.228 177.109 177.300 0.061 0.000 1.718 93 P CA -0.012 63.190 63.100 0.170 0.000 1.119 93 P CB 0.331 32.154 31.700 0.206 0.000 1.762 94 L N 5.142 126.407 121.223 0.070 0.000 2.955 94 L HA 0.290 4.631 4.340 0.002 0.000 0.238 94 L C 0.674 177.525 176.870 -0.032 0.000 1.359 94 L CA 0.021 54.870 54.840 0.016 0.000 1.214 94 L CB -0.872 41.216 42.059 0.048 0.000 1.600 94 L HN 0.308 nan 8.230 nan 0.000 0.442 95 L N -4.655 116.511 121.223 -0.096 0.000 2.710 95 L HA 0.574 4.915 4.340 0.002 0.000 0.260 95 L C -0.782 175.983 176.870 -0.175 0.000 0.993 95 L CA -1.126 53.629 54.840 -0.142 0.000 0.877 95 L CB 1.597 43.599 42.059 -0.095 0.000 1.461 95 L HN -0.110 nan 8.230 nan 0.000 0.413 96 H N 0.565 119.612 119.070 -0.037 0.000 2.603 96 H HA 0.308 4.866 4.556 0.002 0.000 0.370 96 H C 0.429 175.713 175.328 -0.073 0.000 1.225 96 H CA 0.447 56.464 56.048 -0.052 0.000 1.410 96 H CB 1.373 31.113 29.762 -0.037 0.000 1.495 96 H HN 0.940 nan 8.280 nan 0.000 0.602 97 G N 1.152 109.995 108.800 0.071 0.000 2.305 97 G HA2 0.014 3.976 3.960 0.002 0.000 0.243 97 G HA3 0.014 3.976 3.960 0.002 0.000 0.243 97 G C -1.692 173.209 174.900 0.001 0.000 1.288 97 G CA -0.831 44.265 45.100 -0.008 0.000 0.901 97 G HN 0.430 nan 8.290 nan 0.000 0.516 98 P HA -0.067 nan 4.420 nan 0.000 0.247 98 P C 0.839 178.132 177.300 -0.012 0.000 1.215 98 P CA 0.689 63.779 63.100 -0.018 0.000 0.752 98 P CB 0.108 31.793 31.700 -0.026 0.000 0.927 99 N N -1.264 117.428 118.700 -0.013 0.000 2.235 99 N HA 0.099 4.840 4.740 0.002 0.000 0.209 99 N C 1.350 176.843 175.510 -0.028 0.000 1.122 99 N CA 0.693 53.733 53.050 -0.017 0.000 0.845 99 N CB 0.194 38.669 38.487 -0.021 0.000 1.004 99 N HN 0.108 nan 8.380 nan 0.000 0.499 100 G N 1.202 109.992 108.800 -0.016 0.000 2.189 100 G HA2 -0.313 3.649 3.960 0.002 0.000 0.267 100 G HA3 -0.313 3.649 3.960 0.002 0.000 0.267 100 G C 0.045 174.860 174.900 -0.141 0.000 0.975 100 G CA 0.235 45.302 45.100 -0.055 0.000 0.644 100 G HN 0.424 nan 8.290 nan 0.000 0.537 101 E N 0.646 120.803 120.200 -0.072 0.000 2.373 101 E HA 0.457 4.808 4.350 0.002 0.000 0.263 101 E C -0.308 176.263 176.600 -0.048 0.000 1.073 101 E CA -0.308 56.043 56.400 -0.083 0.000 0.894 101 E CB 0.551 30.217 29.700 -0.057 0.000 1.008 101 E HN 0.260 nan 8.360 nan 0.000 0.420 102 D N -0.218 120.149 120.400 -0.056 0.000 2.299 102 D HA 0.407 5.048 4.640 0.002 0.000 0.243 102 D C 0.704 176.974 176.300 -0.051 0.000 0.982 102 D CA 0.288 54.282 54.000 -0.010 0.000 0.924 102 D CB 1.763 42.571 40.800 0.013 0.000 1.238 102 D HN 0.574 nan 8.370 nan 0.000 0.484 103 G N 0.239 108.999 108.800 -0.067 0.000 2.217 103 G HA2 -0.351 3.610 3.960 0.002 0.000 0.246 103 G HA3 -0.351 3.610 3.960 0.002 0.000 0.246 103 G C 1.151 175.979 174.900 -0.120 0.000 0.990 103 G CA 1.178 46.227 45.100 -0.085 0.000 0.627 103 G HN 0.604 nan 8.290 nan 0.000 0.522 104 T N -1.067 113.413 114.554 -0.124 0.000 2.852 104 T HA 0.234 4.585 4.350 0.002 0.000 0.256 104 T C 2.353 176.921 174.700 -0.220 0.000 1.038 104 T CA 1.516 63.536 62.100 -0.135 0.000 1.141 104 T CB -0.065 68.748 68.868 -0.093 0.000 0.869 104 T HN 0.677 nan 8.240 nan 0.000 0.439 105 I N 1.323 121.716 120.570 -0.295 0.000 2.315 105 I HA -0.120 4.051 4.170 0.002 0.000 0.248 105 I C 2.501 178.084 176.117 -0.890 0.000 1.117 105 I CA 1.310 62.282 61.300 -0.547 0.000 1.404 105 I CB -0.197 37.482 38.000 -0.534 0.000 1.071 105 I HN 0.121 nan 8.210 nan 0.000 0.419 106 Q N 0.679 120.095 119.800 -0.640 0.000 2.112 106 Q HA -0.160 4.181 4.340 0.002 0.000 0.206 106 Q C 2.196 177.928 176.000 -0.447 0.000 0.987 106 Q CA 1.992 57.383 55.803 -0.687 0.000 0.858 106 Q CB -1.022 27.467 28.738 -0.414 0.000 0.905 106 Q HN 0.631 nan 8.270 nan 0.000 0.420 107 G N 0.210 108.849 108.800 -0.269 0.000 2.408 107 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 107 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 107 G C 1.335 176.162 174.900 -0.121 0.000 1.150 107 G CA 0.687 45.704 45.100 -0.138 0.000 0.776 107 G HN 0.310 nan 8.290 nan 0.000 0.542 108 L N -0.016 121.085 121.223 -0.203 0.000 1.989 108 L HA 0.024 4.365 4.340 0.002 0.000 0.211 108 L C 2.510 179.370 176.870 -0.017 0.000 1.071 108 L CA 1.728 56.482 54.840 -0.144 0.000 0.749 108 L CB -0.756 41.176 42.059 -0.211 0.000 0.890 108 L HN 0.149 nan 8.230 nan 0.000 0.431 109 F N 0.657 120.532 119.950 -0.124 0.000 2.095 109 F HA -0.194 4.334 4.527 0.003 0.000 0.298 109 F C 2.641 178.441 175.800 0.001 0.000 1.104 109 F CA 1.463 59.405 58.000 -0.096 0.000 1.232 109 F CB -1.256 37.582 39.000 -0.270 0.000 0.987 109 F HN 0.236 nan 8.300 nan 0.000 0.475 110 E N 0.085 120.398 120.200 0.189 0.000 2.085 110 E HA -0.160 4.191 4.350 0.002 0.000 0.194 110 E C 2.522 179.205 176.600 0.138 0.000 0.994 110 E CA 1.416 57.936 56.400 0.200 0.000 0.801 110 E CB -0.707 29.084 29.700 0.152 0.000 0.743 110 E HN 0.247 nan 8.360 nan 0.000 0.453 111 V N 1.434 121.397 119.914 0.083 0.000 2.427 111 V HA -0.197 3.924 4.120 0.002 0.000 0.248 111 V C 2.259 178.395 176.094 0.069 0.000 1.051 111 V CA 1.228 63.562 62.300 0.057 0.000 1.048 111 V CB -0.329 31.504 31.823 0.017 0.000 0.666 111 V HN 0.216 nan 8.190 nan 0.000 0.456 112 L N -0.387 120.892 121.223 0.094 0.000 2.591 112 L HA 0.148 4.489 4.340 0.002 0.000 0.228 112 L C 0.904 177.840 176.870 0.109 0.000 1.133 112 L CA 0.383 55.278 54.840 0.091 0.000 0.880 112 L CB -0.415 41.705 42.059 0.101 0.000 1.033 112 L HN 0.373 nan 8.230 nan 0.000 0.450 113 D N 0.460 120.948 120.400 0.145 0.000 2.723 113 D HA -0.158 4.483 4.640 0.002 0.000 0.236 113 D C -0.519 175.852 176.300 0.118 0.000 1.138 113 D CA 0.287 54.402 54.000 0.192 0.000 0.676 113 D CB -0.768 40.141 40.800 0.181 0.000 1.069 113 D HN -0.058 nan 8.370 nan 0.000 0.430 114 V N 1.803 121.768 119.914 0.084 0.000 2.407 114 V HA 0.458 4.579 4.120 0.002 0.000 0.278 114 V C -1.591 174.407 176.094 -0.160 0.000 1.037 114 V CA -1.216 61.043 62.300 -0.068 0.000 0.900 114 V CB 1.635 33.403 31.823 -0.091 0.000 0.983 114 V HN 0.133 nan 8.190 nan 0.000 0.459 115 P HA 0.270 nan 4.420 nan 0.000 0.276 115 P C -1.475 175.667 177.300 -0.262 0.000 1.230 115 P CA 0.073 62.905 63.100 -0.447 0.000 0.776 115 P CB 0.434 31.813 31.700 -0.535 0.000 0.888 116 Y N -0.023 120.104 120.300 -0.287 0.000 2.562 116 Y HA 0.596 5.147 4.550 0.002 0.000 0.345 116 Y C -0.829 174.904 175.900 -0.278 0.000 1.045 116 Y CA -1.723 56.174 58.100 -0.337 0.000 1.028 116 Y CB 0.591 38.916 38.460 -0.225 0.000 1.297 116 Y HN 0.031 nan 8.280 nan 0.000 0.463 117 V N 3.436 123.161 119.914 -0.316 0.000 2.686 117 V HA 0.624 4.745 4.120 0.002 0.000 0.295 117 V C 0.850 176.834 176.094 -0.182 0.000 1.055 117 V CA 0.838 62.873 62.300 -0.442 0.000 1.050 117 V CB 0.181 31.422 31.823 -0.970 0.000 0.984 117 V HN 1.448 nan 8.190 nan 0.000 0.482 118 G N 4.702 113.390 108.800 -0.187 0.000 2.545 118 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 118 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 118 G C -0.309 174.580 174.900 -0.019 0.000 1.314 118 G CA -0.420 44.625 45.100 -0.092 0.000 0.906 118 G HN 0.679 nan 8.290 nan 0.000 0.563 119 N N 1.378 120.089 118.700 0.019 0.000 2.518 119 N HA 0.434 5.176 4.740 0.002 0.000 0.266 119 N C 1.031 176.636 175.510 0.159 0.000 1.196 119 N CA 0.789 53.851 53.050 0.021 0.000 0.947 119 N CB 1.061 39.530 38.487 -0.029 0.000 1.098 119 N HN 1.013 nan 8.380 nan 0.000 0.450 120 G N 0.233 109.105 108.800 0.120 0.000 2.553 120 G HA2 0.205 4.166 3.960 0.002 0.000 0.278 120 G HA3 0.205 4.166 3.960 0.002 0.000 0.278 120 G C 1.267 176.226 174.900 0.099 0.000 1.349 120 G CA -0.506 44.723 45.100 0.216 0.000 1.037 120 G HN 0.301 nan 8.290 nan 0.000 0.508 121 V N -0.217 119.744 119.914 0.078 0.000 2.261 121 V HA -0.126 3.995 4.120 0.002 0.000 0.246 121 V C 2.737 178.822 176.094 -0.015 0.000 1.047 121 V CA 1.836 64.139 62.300 0.006 0.000 1.015 121 V CB -0.734 31.089 31.823 0.001 0.000 0.642 121 V HN 0.479 nan 8.190 nan 0.000 0.446 122 L N -0.005 121.209 121.223 -0.014 0.000 2.017 122 L HA -0.111 4.230 4.340 0.002 0.000 0.208 122 L C 2.616 179.453 176.870 -0.054 0.000 1.073 122 L CA 2.440 57.259 54.840 -0.036 0.000 0.745 122 L CB -0.897 41.141 42.059 -0.035 0.000 0.894 122 L HN 0.328 nan 8.230 nan 0.000 0.432 123 S N -0.801 114.865 115.700 -0.057 0.000 2.356 123 S HA -0.175 4.296 4.470 0.002 0.000 0.223 123 S C 2.152 176.709 174.600 -0.072 0.000 1.032 123 S CA 1.329 59.478 58.200 -0.085 0.000 1.005 123 S CB -0.524 62.607 63.200 -0.115 0.000 0.867 123 S HN 0.667 nan 8.310 nan 0.000 0.449 124 A N 1.300 124.092 122.820 -0.045 0.000 1.902 124 A HA 0.162 4.484 4.320 0.002 0.000 0.217 124 A C 2.451 180.005 177.584 -0.050 0.000 1.181 124 A CA 1.949 53.965 52.037 -0.036 0.000 0.623 124 A CB -1.366 17.624 19.000 -0.017 0.000 0.818 124 A HN 0.751 nan 8.150 nan 0.000 0.443 125 A N -0.770 122.017 122.820 -0.056 0.000 1.898 125 A HA -0.047 4.274 4.320 0.002 0.000 0.216 125 A C 2.438 179.975 177.584 -0.079 0.000 1.181 125 A CA 1.984 53.982 52.037 -0.065 0.000 0.620 125 A CB -0.856 18.109 19.000 -0.058 0.000 0.819 125 A HN 0.438 nan 8.150 nan 0.000 0.442 126 S N -0.242 115.406 115.700 -0.087 0.000 2.370 126 S HA -0.121 4.350 4.470 0.002 0.000 0.226 126 S C 2.229 176.747 174.600 -0.136 0.000 1.033 126 S CA 1.571 59.703 58.200 -0.113 0.000 1.011 126 S CB -0.267 62.861 63.200 -0.121 0.000 0.852 126 S HN 0.588 nan 8.310 nan 0.000 0.457 127 S N 0.388 116.020 115.700 -0.114 0.000 2.489 127 S HA 0.189 4.660 4.470 0.002 0.000 0.228 127 S C 1.513 176.052 174.600 -0.101 0.000 0.995 127 S CA 0.550 58.685 58.200 -0.108 0.000 0.934 127 S CB -0.104 63.057 63.200 -0.064 0.000 0.771 127 S HN 0.329 nan 8.310 nan 0.000 0.522 128 M N 0.926 120.466 119.600 -0.098 0.000 2.556 128 M HA 0.195 4.676 4.480 0.002 0.000 0.245 128 M C 0.145 176.378 176.300 -0.111 0.000 1.128 128 M CA 0.525 55.760 55.300 -0.108 0.000 1.069 128 M CB -0.338 32.193 32.600 -0.115 0.000 1.469 128 M HN 0.060 nan 8.290 nan 0.000 0.494 129 D N 1.011 121.342 120.400 -0.115 0.000 2.427 129 D HA 0.134 4.776 4.640 0.002 0.000 0.226 129 D C 0.687 176.900 176.300 -0.146 0.000 1.076 129 D CA -0.039 53.893 54.000 -0.113 0.000 0.849 129 D CB 1.161 41.904 40.800 -0.095 0.000 1.052 129 D HN -0.134 nan 8.370 nan 0.000 0.515 130 K N 2.913 123.226 120.400 -0.145 0.000 2.152 130 K HA -0.141 4.180 4.320 0.002 0.000 0.206 130 K C 1.662 178.134 176.600 -0.213 0.000 1.048 130 K CA 0.570 56.748 56.287 -0.180 0.000 0.933 130 K CB -0.175 32.229 32.500 -0.160 0.000 0.721 130 K HN 0.402 nan 8.250 nan 0.000 0.447 131 L N 0.694 121.824 121.223 -0.156 0.000 2.044 131 L HA -0.094 4.247 4.340 0.002 0.000 0.205 131 L C 2.114 178.912 176.870 -0.119 0.000 1.075 131 L CA 1.254 56.023 54.840 -0.118 0.000 0.747 131 L CB -0.469 41.569 42.059 -0.035 0.000 0.903 131 L HN -0.149 nan 8.230 nan 0.000 0.435 132 V N -0.121 119.720 119.914 -0.122 0.000 2.287 132 V HA -0.381 3.740 4.120 0.002 0.000 0.248 132 V C 2.652 178.608 176.094 -0.230 0.000 1.053 132 V CA 2.360 64.580 62.300 -0.133 0.000 1.027 132 V CB -0.651 31.104 31.823 -0.113 0.000 0.646 132 V HN 0.601 nan 8.190 nan 0.000 0.447 133 M N -0.333 119.075 119.600 -0.320 0.000 2.073 133 M HA -0.277 4.205 4.480 0.002 0.000 0.258 133 M C 2.343 178.168 176.300 -0.791 0.000 1.070 133 M CA 2.071 57.012 55.300 -0.599 0.000 1.103 133 M CB -0.268 32.015 32.600 -0.529 0.000 1.321 133 M HN 0.243 nan 8.290 nan 0.000 0.405 134 K N -0.319 119.801 120.400 -0.466 0.000 2.097 134 K HA -0.185 4.136 4.320 0.002 0.000 0.206 134 K C 1.915 178.478 176.600 -0.061 0.000 1.049 134 K CA 1.650 57.769 56.287 -0.279 0.000 0.933 134 K CB -0.178 32.056 32.500 -0.442 0.000 0.717 134 K HN 0.597 nan 8.250 nan 0.000 0.442 135 Q N 0.580 120.353 119.800 -0.046 0.000 2.119 135 Q HA -0.068 4.273 4.340 0.002 0.000 0.201 135 Q C 2.150 178.179 176.000 0.048 0.000 0.972 135 Q CA 0.944 56.782 55.803 0.059 0.000 0.847 135 Q CB -0.064 28.700 28.738 0.044 0.000 0.903 135 Q HN 0.293 nan 8.270 nan 0.000 0.433 136 L N -0.401 120.776 121.223 -0.077 0.000 2.056 136 L HA -0.118 4.223 4.340 0.002 0.000 0.207 136 L C 2.222 179.180 176.870 0.147 0.000 1.078 136 L CA 1.200 56.024 54.840 -0.026 0.000 0.749 136 L CB -0.447 41.521 42.059 -0.153 0.000 0.901 136 L HN 0.239 nan 8.230 nan 0.000 0.433 137 F N 0.282 120.270 119.950 0.063 0.000 2.134 137 F HA -0.245 4.284 4.527 0.004 0.000 0.299 137 F C 2.708 178.572 175.800 0.108 0.000 1.097 137 F CA 0.980 59.024 58.000 0.073 0.000 1.264 137 F CB -0.158 38.865 39.000 0.039 0.000 1.001 137 F HN 0.189 nan 8.300 nan 0.000 0.479 138 E N 0.222 120.609 120.200 0.312 0.000 2.031 138 E HA -0.323 4.029 4.350 0.002 0.000 0.193 138 E C 2.004 178.717 176.600 0.187 0.000 0.994 138 E CA 1.654 58.196 56.400 0.236 0.000 0.800 138 E CB -0.295 29.544 29.700 0.232 0.000 0.752 138 E HN 0.480 nan 8.360 nan 0.000 0.447 139 H N -0.061 119.082 119.070 0.122 0.000 2.352 139 H HA -0.108 4.450 4.556 0.003 0.000 0.299 139 H C 2.093 177.479 175.328 0.097 0.000 1.097 139 H CA 2.161 58.265 56.048 0.092 0.000 1.311 139 H CB 0.038 29.842 29.762 0.070 0.000 1.377 139 H HN -0.038 nan 8.280 nan 0.000 0.504 140 R N -0.166 120.468 120.500 0.224 0.000 2.235 140 R HA 0.041 4.382 4.340 0.002 0.000 0.213 140 R C 1.131 177.484 176.300 0.088 0.000 1.059 140 R CA 0.973 57.174 56.100 0.168 0.000 0.997 140 R CB -0.098 30.336 30.300 0.223 0.000 0.884 140 R HN 0.595 nan 8.270 nan 0.000 0.462 141 G N -0.604 108.247 108.800 0.084 0.000 2.132 141 G HA2 -0.243 3.719 3.960 0.002 0.000 0.234 141 G HA3 -0.243 3.719 3.960 0.002 0.000 0.234 141 G C -0.203 174.747 174.900 0.083 0.000 0.989 141 G CA 0.085 45.222 45.100 0.062 0.000 0.676 141 G HN 0.221 nan 8.290 nan 0.000 0.522 142 L N 2.103 123.394 121.223 0.113 0.000 2.380 142 L HA 0.384 4.726 4.340 0.002 0.000 0.273 142 L C -1.171 175.775 176.870 0.125 0.000 1.138 142 L CA -1.811 53.082 54.840 0.088 0.000 0.832 142 L CB 0.733 42.798 42.059 0.011 0.000 1.124 142 L HN 0.019 nan 8.230 nan 0.000 0.454 143 P HA 0.158 nan 4.420 nan 0.000 0.276 143 P C -1.370 176.108 177.300 0.297 0.000 1.230 143 P CA -0.372 62.836 63.100 0.181 0.000 0.776 143 P CB 1.107 32.855 31.700 0.079 0.000 0.888 144 Q N 1.185 121.214 119.800 0.381 0.000 2.389 144 Q HA 0.439 4.781 4.340 0.002 0.000 0.277 144 Q C -0.388 175.805 176.000 0.322 0.000 1.082 144 Q CA -1.125 54.903 55.803 0.374 0.000 0.810 144 Q CB 2.291 31.216 28.738 0.313 0.000 1.374 144 Q HN 0.378 nan 8.270 nan 0.000 0.422 145 L N 2.564 123.839 121.223 0.086 0.000 2.483 145 L HA 0.189 4.530 4.340 0.002 0.000 0.276 145 L C -2.009 174.933 176.870 0.120 0.000 1.213 145 L CA -1.473 53.298 54.840 -0.115 0.000 0.843 145 L CB -0.087 41.842 42.059 -0.217 0.000 1.107 145 L HN 0.314 nan 8.230 nan 0.000 0.487 146 P HA -0.010 nan 4.420 nan 0.000 0.264 146 P C -1.446 175.965 177.300 0.186 0.000 1.179 146 P CA 0.514 63.667 63.100 0.089 0.000 0.763 146 P CB 0.227 31.937 31.700 0.016 0.000 0.806 147 Y N 0.408 120.725 120.300 0.027 0.000 2.689 147 Y HA 0.773 5.324 4.550 0.001 0.000 0.333 147 Y C -1.647 174.285 175.900 0.053 0.000 1.208 147 Y CA -1.380 56.740 58.100 0.034 0.000 1.055 147 Y CB 0.782 39.265 38.460 0.037 0.000 1.304 147 Y HN 0.172 nan 8.280 nan 0.000 0.455 148 I N 2.081 122.718 120.570 0.111 0.000 2.865 148 I HA 0.703 4.874 4.170 0.002 0.000 0.302 148 I C -0.900 175.376 176.117 0.265 0.000 1.140 148 I CA -0.721 60.633 61.300 0.090 0.000 1.021 148 I CB 2.624 40.722 38.000 0.164 0.000 1.233 148 I HN 0.897 nan 8.210 nan 0.000 0.427 149 S N 4.176 120.025 115.700 0.249 0.000 2.618 149 S HA 0.922 5.393 4.470 0.002 0.000 0.277 149 S C -1.078 173.681 174.600 0.265 0.000 1.138 149 S CA -0.585 57.692 58.200 0.129 0.000 0.844 149 S CB 2.334 65.626 63.200 0.154 0.000 1.127 149 S HN 0.617 nan 8.310 nan 0.000 0.474 150 F N -1.478 118.574 119.950 0.170 0.000 2.746 150 F HA 0.585 5.112 4.527 0.000 0.000 0.311 150 F C -1.850 174.100 175.800 0.250 0.000 1.135 150 F CA -1.500 56.624 58.000 0.207 0.000 0.954 150 F CB 0.278 39.433 39.000 0.260 0.000 1.276 150 F HN 0.621 nan 8.300 nan 0.000 0.440 151 L N 2.918 124.373 121.223 0.387 0.000 2.453 151 L HA 0.474 4.815 4.340 0.002 0.000 0.261 151 L C 1.950 179.062 176.870 0.404 0.000 1.179 151 L CA -0.603 54.423 54.840 0.311 0.000 0.813 151 L CB 0.916 43.086 42.059 0.185 0.000 1.110 151 L HN 0.899 nan 8.230 nan 0.000 0.466 152 R N 0.686 121.238 120.500 0.087 0.000 2.096 152 R HA -0.211 4.130 4.340 0.002 0.000 0.240 152 R C 2.272 178.471 176.300 -0.168 0.000 1.139 152 R CA 2.101 57.869 56.100 -0.555 0.000 0.952 152 R CB -0.201 29.621 30.300 -0.796 0.000 0.854 152 R HN 0.915 nan 8.270 nan 0.000 0.436 153 S N 0.050 115.716 115.700 -0.057 0.000 2.383 153 S HA -0.184 4.287 4.470 0.002 0.000 0.229 153 S C 1.706 176.304 174.600 -0.003 0.000 1.030 153 S CA 1.515 59.693 58.200 -0.036 0.000 1.002 153 S CB -0.263 62.927 63.200 -0.016 0.000 0.829 153 S HN 0.482 nan 8.310 nan 0.000 0.467 154 E N -0.055 120.223 120.200 0.130 0.000 2.072 154 E HA -0.099 4.252 4.350 0.002 0.000 0.191 154 E C 1.896 178.584 176.600 0.147 0.000 0.985 154 E CA 1.351 57.873 56.400 0.203 0.000 0.801 154 E CB -0.332 29.588 29.700 0.366 0.000 0.750 154 E HN 0.701 nan 8.360 nan 0.000 0.452 155 Y N 2.398 122.762 120.300 0.108 0.000 2.181 155 Y HA -0.217 4.334 4.550 0.001 0.000 0.288 155 Y C 2.220 178.098 175.900 -0.037 0.000 1.146 155 Y CA 1.963 60.077 58.100 0.023 0.000 1.164 155 Y CB -0.005 38.628 38.460 0.288 0.000 0.982 155 Y HN 0.075 nan 8.280 nan 0.000 0.515 156 E N -0.356 119.849 120.200 0.009 0.000 2.204 156 E HA -0.215 4.137 4.350 0.002 0.000 0.195 156 E C 1.890 178.359 176.600 -0.217 0.000 0.990 156 E CA 1.500 57.841 56.400 -0.099 0.000 0.821 156 E CB -0.344 29.311 29.700 -0.076 0.000 0.750 156 E HN 0.450 nan 8.360 nan 0.000 0.477 157 K N -0.230 119.977 120.400 -0.321 0.000 2.128 157 K HA 0.023 4.344 4.320 0.002 0.000 0.202 157 K C 0.395 176.662 176.600 -0.555 0.000 1.050 157 K CA 0.817 56.770 56.287 -0.556 0.000 0.966 157 K CB 0.271 32.198 32.500 -0.955 0.000 0.759 157 K HN 0.207 nan 8.250 nan 0.000 0.454 158 Y N 0.365 120.585 120.300 -0.132 0.000 2.669 158 Y HA 0.159 4.709 4.550 -0.001 0.000 0.302 158 Y C 1.283 177.042 175.900 -0.236 0.000 1.000 158 Y CA -0.555 57.466 58.100 -0.132 0.000 1.222 158 Y CB 0.448 38.862 38.460 -0.077 0.000 1.209 158 Y HN 0.097 nan 8.280 nan 0.000 0.571 159 E N 0.695 120.716 120.200 -0.299 0.000 2.058 159 E HA -0.323 4.028 4.350 0.002 0.000 0.194 159 E C 1.704 178.159 176.600 -0.242 0.000 0.997 159 E CA 2.009 58.045 56.400 -0.605 0.000 0.801 159 E CB -0.028 29.192 29.700 -0.801 0.000 0.746 159 E HN 0.767 nan 8.360 nan 0.000 0.450 160 H N 0.214 119.185 119.070 -0.166 0.000 2.352 160 H HA -0.108 4.450 4.556 0.002 0.000 0.299 160 H C 1.757 177.055 175.328 -0.051 0.000 1.097 160 H CA 2.497 58.499 56.048 -0.077 0.000 1.311 160 H CB -0.024 29.710 29.762 -0.047 0.000 1.377 160 H HN 0.235 nan 8.280 nan 0.000 0.504 161 N N 0.025 118.810 118.700 0.142 0.000 2.120 161 N HA -0.102 4.639 4.740 0.002 0.000 0.188 161 N C 1.835 177.330 175.510 -0.025 0.000 1.024 161 N CA 1.638 54.734 53.050 0.077 0.000 0.852 161 N CB -0.140 38.378 38.487 0.052 0.000 1.003 161 N HN 0.380 nan 8.380 nan 0.000 0.424 162 I N 0.369 120.898 120.570 -0.069 0.000 2.252 162 I HA -0.184 3.988 4.170 0.002 0.000 0.245 162 I C 1.803 177.882 176.117 -0.063 0.000 1.102 162 I CA 0.881 62.114 61.300 -0.113 0.000 1.385 162 I CB -0.148 37.672 38.000 -0.299 0.000 1.064 162 I HN 0.111 nan 8.210 nan 0.000 0.414 163 L N 0.372 121.555 121.223 -0.067 0.000 2.093 163 L HA -0.204 4.137 4.340 0.002 0.000 0.208 163 L C 2.615 179.450 176.870 -0.058 0.000 1.085 163 L CA 1.127 55.951 54.840 -0.027 0.000 0.755 163 L CB -0.623 41.412 42.059 -0.040 0.000 0.904 163 L HN 0.225 nan 8.230 nan 0.000 0.435 164 K N 0.842 121.164 120.400 -0.131 0.000 2.009 164 K HA -0.223 4.098 4.320 0.002 0.000 0.210 164 K C 2.173 178.755 176.600 -0.031 0.000 1.049 164 K CA 1.513 57.742 56.287 -0.097 0.000 0.929 164 K CB -0.225 32.216 32.500 -0.098 0.000 0.714 164 K HN 0.268 nan 8.250 nan 0.000 0.440 165 L N 1.260 122.469 121.223 -0.023 0.000 2.127 165 L HA -0.180 4.162 4.340 0.002 0.000 0.211 165 L C 2.309 179.178 176.870 -0.000 0.000 1.089 165 L CA 1.187 56.023 54.840 -0.008 0.000 0.757 165 L CB -0.192 41.866 42.059 -0.002 0.000 0.899 165 L HN 0.091 nan 8.230 nan 0.000 0.434 166 V N -0.050 119.870 119.914 0.009 0.000 2.307 166 V HA -0.277 3.844 4.120 0.002 0.000 0.245 166 V C 2.204 178.287 176.094 -0.018 0.000 1.045 166 V CA 2.031 64.327 62.300 -0.006 0.000 1.024 166 V CB -0.650 31.181 31.823 0.014 0.000 0.651 166 V HN 0.526 nan 8.190 nan 0.000 0.449 167 N N 0.432 119.154 118.700 0.037 0.000 2.166 167 N HA -0.178 4.563 4.740 0.002 0.000 0.186 167 N C 1.438 176.970 175.510 0.037 0.000 1.019 167 N CA 1.678 54.774 53.050 0.077 0.000 0.856 167 N CB -0.159 38.371 38.487 0.072 0.000 0.993 167 N HN 0.438 nan 8.380 nan 0.000 0.426 168 D N -0.645 119.763 120.400 0.014 0.000 2.234 168 D HA -0.028 4.613 4.640 0.002 0.000 0.205 168 D C 1.379 177.680 176.300 0.001 0.000 0.962 168 D CA 0.831 54.836 54.000 0.009 0.000 0.855 168 D CB 0.180 40.982 40.800 0.003 0.000 0.951 168 D HN 0.313 nan 8.370 nan 0.000 0.500 169 K N -0.440 119.953 120.400 -0.011 0.000 2.387 169 K HA 0.238 4.559 4.320 0.002 0.000 0.197 169 K C 0.720 177.301 176.600 -0.031 0.000 1.127 169 K CA 0.099 56.374 56.287 -0.019 0.000 0.950 169 K CB 1.480 33.963 32.500 -0.028 0.000 1.017 169 K HN 0.101 nan 8.250 nan 0.000 0.519 170 L N 1.822 123.010 121.223 -0.058 0.000 2.334 170 L HA 0.349 4.691 4.340 0.002 0.000 0.276 170 L C -0.643 176.154 176.870 -0.121 0.000 1.014 170 L CA -0.879 53.900 54.840 -0.100 0.000 0.815 170 L CB 1.536 43.502 42.059 -0.155 0.000 1.268 170 L HN -0.052 nan 8.230 nan 0.000 0.428 171 N N 0.879 119.521 118.700 -0.097 0.000 2.434 171 N HA 0.309 5.051 4.740 0.002 0.000 0.272 171 N C -0.996 174.440 175.510 -0.122 0.000 1.040 171 N CA -0.443 52.575 53.050 -0.053 0.000 0.956 171 N CB 0.699 39.182 38.487 -0.006 0.000 1.108 171 N HN 0.288 nan 8.380 nan 0.000 0.481 172 Y N 2.224 122.514 120.300 -0.016 0.000 2.652 172 Y HA 0.063 4.614 4.550 0.002 0.000 0.344 172 Y C -1.299 174.577 175.900 -0.040 0.000 1.254 172 Y CA -0.902 57.176 58.100 -0.036 0.000 1.480 172 Y CB -0.013 38.425 38.460 -0.038 0.000 1.345 172 Y HN 0.443 nan 8.280 nan 0.000 0.617 173 P HA 0.242 nan 4.420 nan 0.000 0.274 173 P C -1.041 176.167 177.300 -0.152 0.000 1.231 173 P CA -0.269 62.840 63.100 0.016 0.000 0.790 173 P CB 1.445 33.095 31.700 -0.083 0.000 0.951 174 V N -1.349 118.423 119.914 -0.237 0.000 3.074 174 V HA 0.672 4.793 4.120 0.002 0.000 0.314 174 V C -0.987 174.893 176.094 -0.356 0.000 1.117 174 V CA -1.028 61.137 62.300 -0.225 0.000 1.014 174 V CB 1.672 33.334 31.823 -0.269 0.000 1.057 174 V HN 0.239 nan 8.190 nan 0.000 0.438 175 F N 0.969 120.906 119.950 -0.021 0.000 2.444 175 F HA 0.698 5.226 4.527 0.002 0.000 0.342 175 F C 0.182 175.973 175.800 -0.015 0.000 1.121 175 F CA -0.780 57.217 58.000 -0.005 0.000 0.997 175 F CB 2.006 41.006 39.000 0.000 0.000 1.130 175 F HN 0.366 nan 8.300 nan 0.000 0.454 176 V N 4.346 124.319 119.914 0.098 0.000 2.461 176 V HA 0.375 4.496 4.120 0.002 0.000 0.275 176 V C -0.272 175.844 176.094 0.037 0.000 1.047 176 V CA -0.778 61.540 62.300 0.030 0.000 0.955 176 V CB 1.077 32.885 31.823 -0.025 0.000 0.988 176 V HN 0.644 nan 8.190 nan 0.000 0.471 177 K N 5.661 126.047 120.400 -0.024 0.000 2.507 177 K HA 0.462 4.783 4.320 0.002 0.000 0.251 177 K C -2.952 173.586 176.600 -0.104 0.000 0.943 177 K CA -1.863 54.401 56.287 -0.038 0.000 0.794 177 K CB 2.561 35.045 32.500 -0.027 0.000 1.188 177 K HN 0.314 nan 8.250 nan 0.000 0.428 178 P HA -0.028 nan 4.420 nan 0.000 0.268 178 P C 0.099 177.349 177.300 -0.084 0.000 1.204 178 P CA 0.109 63.161 63.100 -0.081 0.000 0.768 178 P CB 0.909 32.604 31.700 -0.009 0.000 0.842 179 A N 3.766 126.533 122.820 -0.088 0.000 1.972 179 A HA -0.142 4.180 4.320 0.002 0.000 0.219 179 A C 1.219 178.755 177.584 -0.080 0.000 1.169 179 A CA 1.492 53.475 52.037 -0.089 0.000 0.635 179 A CB -0.614 18.339 19.000 -0.079 0.000 0.810 179 A HN 0.553 nan 8.150 nan 0.000 0.446 180 N N -0.487 118.177 118.700 -0.060 0.000 2.351 180 N HA 0.312 5.053 4.740 0.002 0.000 0.254 180 N C -0.284 175.186 175.510 -0.068 0.000 1.241 180 N CA 0.024 53.038 53.050 -0.061 0.000 0.883 180 N CB 0.635 39.099 38.487 -0.037 0.000 1.202 180 N HN 0.361 nan 8.380 nan 0.000 0.512 181 L N -1.482 119.694 121.223 -0.077 0.000 2.578 181 L HA 0.597 4.938 4.340 0.002 0.000 0.259 181 L C 1.628 178.424 176.870 -0.125 0.000 1.082 181 L CA -0.563 54.217 54.840 -0.100 0.000 0.843 181 L CB 0.632 42.632 42.059 -0.100 0.000 1.535 181 L HN -0.000 nan 8.230 nan 0.000 0.510 182 G N -1.134 107.582 108.800 -0.140 0.000 2.710 182 G HA2 -0.016 3.946 3.960 0.002 0.000 0.215 182 G HA3 -0.016 3.946 3.960 0.002 0.000 0.215 182 G C 0.418 175.265 174.900 -0.088 0.000 1.345 182 G CA 0.407 45.421 45.100 -0.142 0.000 0.812 182 G HN 0.429 nan 8.290 nan 0.000 0.606 183 S N 0.486 116.144 115.700 -0.070 0.000 2.399 183 S HA 0.666 5.137 4.470 0.002 0.000 0.198 183 S C -0.523 174.047 174.600 -0.049 0.000 1.294 183 S CA -0.381 57.793 58.200 -0.044 0.000 1.237 183 S CB -0.157 63.037 63.200 -0.010 0.000 1.286 183 S HN 0.296 nan 8.310 nan 0.000 0.404 184 S N 0.249 115.901 115.700 -0.080 0.000 2.900 184 S HA 0.679 5.150 4.470 0.002 0.000 0.320 184 S C 0.214 174.717 174.600 -0.163 0.000 1.130 184 S CA -0.518 57.612 58.200 -0.117 0.000 0.863 184 S CB 0.884 63.996 63.200 -0.146 0.000 1.295 184 S HN 0.656 nan 8.310 nan 0.000 0.596 185 V N -0.261 119.481 119.914 -0.286 0.000 3.566 185 V HA 0.632 4.753 4.120 0.002 0.000 0.301 185 V C 1.444 177.283 176.094 -0.426 0.000 1.105 185 V CA 0.534 62.589 62.300 -0.409 0.000 1.142 185 V CB -0.719 30.664 31.823 -0.734 0.000 1.107 185 V HN 1.633 nan 8.190 nan 0.000 0.481 186 G N 0.685 109.313 108.800 -0.286 0.000 2.336 186 G HA2 -0.232 3.729 3.960 0.002 0.000 0.233 186 G HA3 -0.232 3.729 3.960 0.002 0.000 0.233 186 G C 0.114 175.035 174.900 0.036 0.000 1.053 186 G CA 0.148 45.272 45.100 0.039 0.000 0.625 186 G HN 0.941 nan 8.290 nan 0.000 0.511 187 I N 2.739 123.310 120.570 0.000 0.000 2.533 187 I HA 0.386 4.558 4.170 0.002 0.000 0.284 187 I C 0.184 176.361 176.117 0.099 0.000 1.109 187 I CA 0.487 61.823 61.300 0.060 0.000 1.412 187 I CB 0.869 38.911 38.000 0.069 0.000 1.396 187 I HN 0.289 nan 8.210 nan 0.000 0.543 188 S N 5.836 121.605 115.700 0.115 0.000 2.547 188 S HA 0.366 4.837 4.470 0.002 0.000 0.281 188 S C -0.606 174.008 174.600 0.023 0.000 1.118 188 S CA -1.117 57.135 58.200 0.085 0.000 0.947 188 S CB 2.045 65.270 63.200 0.041 0.000 1.053 188 S HN 0.579 nan 8.310 nan 0.000 0.482 189 K N 1.180 121.525 120.400 -0.092 0.000 2.322 189 K HA 0.464 4.786 4.320 0.002 0.000 0.283 189 K C -1.226 175.216 176.600 -0.264 0.000 1.042 189 K CA -0.320 55.646 56.287 -0.535 0.000 0.958 189 K CB 0.152 32.316 32.500 -0.561 0.000 0.984 189 K HN 0.775 nan 8.250 nan 0.000 0.473 190 C N 4.274 123.424 119.300 -0.249 0.000 2.396 190 C HA 0.332 4.793 4.460 0.002 0.000 0.321 190 C C 0.667 175.699 174.990 0.070 0.000 1.233 190 C CA -1.009 57.987 59.018 -0.037 0.000 1.440 190 C CB 0.837 28.613 27.740 0.060 0.000 2.110 190 C HN 0.909 nan 8.230 nan 0.000 0.473 191 N N 2.333 121.051 118.700 0.030 0.000 2.299 191 N HA 0.052 4.794 4.740 0.002 0.000 0.187 191 N C 0.137 175.555 175.510 -0.153 0.000 1.099 191 N CA 0.336 53.397 53.050 0.019 0.000 0.867 191 N CB 0.209 38.675 38.487 -0.035 0.000 0.974 191 N HN 0.919 nan 8.380 nan 0.000 0.477 192 N N -1.553 116.980 118.700 -0.278 0.000 3.227 192 N HA 0.015 4.756 4.740 0.002 0.000 0.241 192 N C 0.082 175.348 175.510 -0.408 0.000 1.480 192 N CA -0.509 52.112 53.050 -0.714 0.000 0.886 192 N CB 1.520 39.780 38.487 -0.379 0.000 1.406 192 N HN -0.264 nan 8.380 nan 0.000 0.514 193 E N 0.248 120.216 120.200 -0.388 0.000 2.118 193 E HA -0.170 4.182 4.350 0.002 0.000 0.195 193 E C 1.778 178.383 176.600 0.008 0.000 0.992 193 E CA 1.802 58.173 56.400 -0.048 0.000 0.804 193 E CB -0.171 29.508 29.700 -0.036 0.000 0.741 193 E HN 0.610 nan 8.360 nan 0.000 0.458 194 A N 0.963 123.760 122.820 -0.039 0.000 1.930 194 A HA -0.180 4.141 4.320 0.002 0.000 0.217 194 A C 1.854 179.444 177.584 0.011 0.000 1.175 194 A CA 1.354 53.388 52.037 -0.006 0.000 0.627 194 A CB -0.340 18.647 19.000 -0.022 0.000 0.815 194 A HN 0.282 nan 8.150 nan 0.000 0.443 195 E N -0.257 119.941 120.200 -0.003 0.000 2.152 195 E HA -0.089 4.262 4.350 0.002 0.000 0.192 195 E C 1.951 178.580 176.600 0.048 0.000 0.983 195 E CA 0.588 56.997 56.400 0.015 0.000 0.818 195 E CB -0.250 29.448 29.700 -0.004 0.000 0.758 195 E HN 0.597 nan 8.360 nan 0.000 0.467 196 L N 1.375 122.654 121.223 0.094 0.000 2.013 196 L HA -0.253 4.088 4.340 0.002 0.000 0.212 196 L C 2.247 179.170 176.870 0.089 0.000 1.073 196 L CA 1.640 56.555 54.840 0.125 0.000 0.753 196 L CB -0.131 42.059 42.059 0.218 0.000 0.890 196 L HN 0.105 nan 8.230 nan 0.000 0.432 197 K N -0.575 119.883 120.400 0.097 0.000 2.103 197 K HA -0.222 4.100 4.320 0.002 0.000 0.204 197 K C 1.877 178.522 176.600 0.074 0.000 1.052 197 K CA 1.260 57.615 56.287 0.113 0.000 0.945 197 K CB -0.077 32.502 32.500 0.131 0.000 0.722 197 K HN 0.386 nan 8.250 nan 0.000 0.443 198 E N 0.501 120.735 120.200 0.056 0.000 2.038 198 E HA -0.179 4.172 4.350 0.002 0.000 0.195 198 E C 2.086 178.704 176.600 0.031 0.000 1.000 198 E CA 1.401 57.827 56.400 0.043 0.000 0.803 198 E CB -0.199 29.521 29.700 0.034 0.000 0.750 198 E HN 0.366 nan 8.360 nan 0.000 0.448 199 G N 1.703 110.517 108.800 0.023 0.000 2.529 199 G HA2 -0.276 3.686 3.960 0.002 0.000 0.219 199 G HA3 -0.276 3.686 3.960 0.002 0.000 0.219 199 G C 1.510 176.380 174.900 -0.050 0.000 1.177 199 G CA 1.194 46.297 45.100 0.004 0.000 0.773 199 G HN 0.228 nan 8.290 nan 0.000 0.573 200 I N 0.691 121.207 120.570 -0.090 0.000 2.163 200 I HA -0.101 4.070 4.170 0.002 0.000 0.243 200 I C 2.639 178.637 176.117 -0.197 0.000 1.085 200 I CA 1.185 62.327 61.300 -0.264 0.000 1.347 200 I CB -0.941 36.828 38.000 -0.386 0.000 1.044 200 I HN 0.072 nan 8.210 nan 0.000 0.408 201 K N 1.245 121.631 120.400 -0.024 0.000 2.057 201 K HA -0.146 4.175 4.320 0.002 0.000 0.207 201 K C 1.987 178.609 176.600 0.038 0.000 1.049 201 K CA 1.277 57.607 56.287 0.072 0.000 0.931 201 K CB -0.252 32.297 32.500 0.082 0.000 0.714 201 K HN 0.435 nan 8.250 nan 0.000 0.440 202 E N -0.096 120.118 120.200 0.024 0.000 2.110 202 E HA -0.148 4.204 4.350 0.002 0.000 0.193 202 E C 1.910 178.556 176.600 0.077 0.000 0.988 202 E CA 1.132 57.562 56.400 0.051 0.000 0.804 202 E CB -0.099 29.670 29.700 0.115 0.000 0.745 202 E HN 0.283 nan 8.360 nan 0.000 0.458 203 A N 0.950 123.792 122.820 0.037 0.000 1.930 203 A HA -0.081 4.240 4.320 0.002 0.000 0.217 203 A C 1.877 179.466 177.584 0.008 0.000 1.175 203 A CA 0.703 52.771 52.037 0.052 0.000 0.627 203 A CB -0.804 18.106 19.000 -0.151 0.000 0.815 203 A HN 0.187 nan 8.150 nan 0.000 0.443 204 F N 0.034 119.968 119.950 -0.027 0.000 2.641 204 F HA -0.146 4.382 4.527 0.003 0.000 0.298 204 F C 2.509 178.232 175.800 -0.128 0.000 1.146 204 F CA 0.796 58.764 58.000 -0.053 0.000 1.464 204 F CB 0.018 38.995 39.000 -0.039 0.000 1.101 204 F HN 0.344 nan 8.300 nan 0.000 0.585 205 Q N -0.943 118.779 119.800 -0.130 0.000 2.311 205 Q HA -0.082 4.260 4.340 0.002 0.000 0.203 205 Q C 1.069 176.713 176.000 -0.593 0.000 0.954 205 Q CA 1.102 56.637 55.803 -0.446 0.000 0.885 205 Q CB 0.014 28.322 28.738 -0.718 0.000 0.963 205 Q HN 0.467 nan 8.270 nan 0.000 0.471 206 F N -0.860 119.123 119.950 0.055 0.000 2.706 206 F HA 0.301 4.830 4.527 0.002 0.000 0.308 206 F C 0.234 176.055 175.800 0.035 0.000 1.095 206 F CA -0.401 57.617 58.000 0.031 0.000 1.244 206 F CB 0.986 39.991 39.000 0.007 0.000 1.063 206 F HN -0.168 nan 8.300 nan 0.000 0.582 207 D N -0.287 120.235 120.400 0.203 0.000 2.706 207 D HA 0.186 4.827 4.640 0.002 0.000 0.225 207 D C 0.136 176.590 176.300 0.256 0.000 1.241 207 D CA -0.469 53.633 54.000 0.170 0.000 0.784 207 D CB 1.502 42.376 40.800 0.122 0.000 1.521 207 D HN 0.149 nan 8.370 nan 0.000 0.461 208 R N 1.308 121.925 120.500 0.195 0.000 2.317 208 R HA 0.259 4.601 4.340 0.002 0.000 0.208 208 R C 0.262 176.732 176.300 0.284 0.000 0.914 208 R CA -0.056 56.170 56.100 0.211 0.000 1.060 208 R CB 0.613 30.959 30.300 0.077 0.000 1.015 208 R HN 0.018 nan 8.270 nan 0.000 0.498 209 K N 1.391 121.913 120.400 0.204 0.000 2.507 209 K HA 0.422 4.743 4.320 0.002 0.000 0.251 209 K C -1.433 175.127 176.600 -0.067 0.000 0.943 209 K CA -0.617 55.727 56.287 0.096 0.000 0.794 209 K CB 1.583 34.107 32.500 0.039 0.000 1.188 209 K HN 0.022 nan 8.250 nan 0.000 0.428 210 L N 3.047 124.096 121.223 -0.290 0.000 2.354 210 L HA 0.668 5.010 4.340 0.002 0.000 0.264 210 L C -0.749 175.848 176.870 -0.454 0.000 1.008 210 L CA -1.459 53.095 54.840 -0.477 0.000 0.819 210 L CB 2.068 43.633 42.059 -0.823 0.000 1.339 210 L HN 0.285 nan 8.230 nan 0.000 0.420 211 V N 2.793 122.544 119.914 -0.272 0.000 2.680 211 V HA 0.498 4.619 4.120 0.002 0.000 0.309 211 V C -0.376 175.686 176.094 -0.054 0.000 1.052 211 V CA -0.521 61.710 62.300 -0.114 0.000 0.908 211 V CB 2.653 34.434 31.823 -0.070 0.000 1.001 211 V HN 0.408 nan 8.190 nan 0.000 0.431 212 I N 4.084 124.695 120.570 0.068 0.000 2.382 212 I HA 0.512 4.683 4.170 0.002 0.000 0.286 212 I C -0.080 176.130 176.117 0.155 0.000 1.002 212 I CA -0.421 60.941 61.300 0.103 0.000 1.135 212 I CB 1.575 39.661 38.000 0.145 0.000 1.288 212 I HN 0.779 nan 8.210 nan 0.000 0.448 213 E N 5.017 125.308 120.200 0.152 0.000 2.227 213 E HA 0.477 4.829 4.350 0.002 0.000 0.268 213 E C -0.775 175.908 176.600 0.139 0.000 0.907 213 E CA -0.985 55.516 56.400 0.167 0.000 0.786 213 E CB 2.117 31.904 29.700 0.145 0.000 1.191 213 E HN 0.440 nan 8.360 nan 0.000 0.411 214 Q N 0.990 120.836 119.800 0.077 0.000 2.337 214 Q HA 0.220 4.562 4.340 0.002 0.000 0.270 214 Q C -0.011 176.025 176.000 0.061 0.000 1.002 214 Q CA -0.143 55.670 55.803 0.016 0.000 0.888 214 Q CB 0.814 29.530 28.738 -0.036 0.000 1.222 214 Q HN 0.726 nan 8.270 nan 0.000 0.400 215 G N 1.281 110.138 108.800 0.094 0.000 2.537 215 G HA2 0.491 4.452 3.960 0.002 0.000 0.273 215 G HA3 0.491 4.452 3.960 0.002 0.000 0.273 215 G C -0.746 174.124 174.900 -0.050 0.000 1.189 215 G CA -0.122 45.075 45.100 0.162 0.000 0.881 215 G HN 0.628 nan 8.290 nan 0.000 0.535 216 V N -2.092 117.727 119.914 -0.157 0.000 3.188 216 V HA 0.615 4.736 4.120 0.002 0.000 0.305 216 V C -1.295 174.705 176.094 -0.157 0.000 1.232 216 V CA -1.696 60.492 62.300 -0.188 0.000 1.043 216 V CB 2.061 33.707 31.823 -0.296 0.000 1.068 216 V HN 0.585 nan 8.190 nan 0.000 0.439 217 N N 1.566 120.220 118.700 -0.076 0.000 2.485 217 N HA 0.843 5.585 4.740 0.002 0.000 0.243 217 N C -0.330 175.168 175.510 -0.021 0.000 0.987 217 N CA 0.215 53.244 53.050 -0.034 0.000 0.940 217 N CB 1.558 40.048 38.487 0.006 0.000 1.122 217 N HN 1.326 nan 8.380 nan 0.000 0.509 218 A N 1.617 124.423 122.820 -0.023 0.000 2.612 218 A HA 0.601 4.922 4.320 0.002 0.000 0.293 218 A C -0.683 176.971 177.584 0.117 0.000 1.075 218 A CA -0.966 51.109 52.037 0.063 0.000 0.680 218 A CB 1.335 20.398 19.000 0.105 0.000 1.279 218 A HN 0.512 nan 8.150 nan 0.000 0.411 219 R N 0.801 121.386 120.500 0.142 0.000 2.594 219 R HA 0.274 4.615 4.340 0.002 0.000 0.272 219 R C -0.330 176.102 176.300 0.220 0.000 1.074 219 R CA -0.280 55.903 56.100 0.139 0.000 1.105 219 R CB 0.802 31.160 30.300 0.096 0.000 1.008 219 R HN 0.768 nan 8.270 nan 0.000 0.472 220 E N 3.167 123.470 120.200 0.171 0.000 2.044 220 E HA 0.147 4.499 4.350 0.002 0.000 0.282 220 E C -0.677 175.982 176.600 0.098 0.000 1.031 220 E CA -0.359 56.128 56.400 0.146 0.000 0.824 220 E CB 0.508 30.265 29.700 0.094 0.000 1.076 220 E HN 0.275 nan 8.360 nan 0.000 0.395 221 I N 4.078 124.718 120.570 0.116 0.000 2.433 221 I HA 0.330 4.501 4.170 0.002 0.000 0.292 221 I C -0.136 176.085 176.117 0.173 0.000 1.001 221 I CA -0.635 60.734 61.300 0.116 0.000 1.119 221 I CB 1.597 39.657 38.000 0.099 0.000 1.289 221 I HN 0.565 nan 8.210 nan 0.000 0.438 222 E N 4.823 125.098 120.200 0.125 0.000 2.293 222 E HA 0.682 5.033 4.350 0.002 0.000 0.270 222 E C -1.377 175.284 176.600 0.102 0.000 0.879 222 E CA -0.801 55.675 56.400 0.127 0.000 0.756 222 E CB 3.409 33.149 29.700 0.067 0.000 1.208 222 E HN 0.218 nan 8.360 nan 0.000 0.428 223 V N 1.373 121.368 119.914 0.134 0.000 2.588 223 V HA 0.578 4.699 4.120 0.002 0.000 0.304 223 V C -0.445 175.662 176.094 0.021 0.000 1.042 223 V CA -0.772 61.554 62.300 0.044 0.000 0.877 223 V CB 1.723 33.609 31.823 0.105 0.000 0.996 223 V HN 0.821 nan 8.190 nan 0.000 0.425 224 A N 4.554 127.267 122.820 -0.177 0.000 2.301 224 A HA 0.847 5.169 4.320 0.002 0.000 0.312 224 A C -0.643 176.948 177.584 0.012 0.000 1.182 224 A CA -0.407 51.512 52.037 -0.196 0.000 0.826 224 A CB 1.031 19.500 19.000 -0.885 0.000 1.134 224 A HN 0.735 nan 8.150 nan 0.000 0.501 225 V N 2.745 122.906 119.914 0.412 0.000 2.735 225 V HA 0.656 4.778 4.120 0.002 0.000 0.310 225 V C -0.829 175.601 176.094 0.561 0.000 1.061 225 V CA -0.584 61.945 62.300 0.381 0.000 0.913 225 V CB 1.515 33.462 31.823 0.206 0.000 1.005 225 V HN 0.853 nan 8.190 nan 0.000 0.428 226 L N 3.189 124.628 121.223 0.360 0.000 2.464 226 L HA 1.038 5.380 4.340 0.002 0.000 0.266 226 L C -0.049 176.804 176.870 -0.029 0.000 0.965 226 L CA 0.993 55.948 54.840 0.192 0.000 0.833 226 L CB 1.691 43.676 42.059 -0.123 0.000 1.296 226 L HN 1.111 nan 8.230 nan 0.000 0.405 227 G N 3.107 111.913 108.800 0.011 0.000 2.334 227 G HA2 0.023 3.984 3.960 0.002 0.000 0.315 227 G HA3 0.023 3.984 3.960 0.002 0.000 0.315 227 G C -0.861 174.110 174.900 0.117 0.000 1.284 227 G CA -0.046 45.051 45.100 -0.004 0.000 0.985 227 G HN 0.650 nan 8.290 nan 0.000 0.504 228 N N -0.991 117.766 118.700 0.095 0.000 3.420 228 N HA 0.177 4.918 4.740 0.002 0.000 0.211 228 N C 1.018 176.582 175.510 0.091 0.000 1.201 228 N CA 0.734 53.872 53.050 0.146 0.000 1.134 228 N CB 0.103 38.624 38.487 0.057 0.000 1.366 228 N HN 0.416 nan 8.380 nan 0.000 0.606 229 D N -0.432 119.913 120.400 -0.092 0.000 2.305 229 D HA 0.059 4.700 4.640 0.002 0.000 0.206 229 D C -0.190 175.656 176.300 -0.755 0.000 0.974 229 D CA 0.769 54.515 54.000 -0.423 0.000 0.871 229 D CB 0.254 40.672 40.800 -0.637 0.000 0.947 229 D HN 0.369 nan 8.370 nan 0.000 0.516 230 Y N 1.005 121.306 120.300 0.002 0.000 2.584 230 Y HA 0.287 4.839 4.550 0.003 0.000 0.358 230 Y C -2.129 173.720 175.900 -0.086 0.000 1.028 230 Y CA -2.098 55.983 58.100 -0.032 0.000 1.148 230 Y CB 0.809 39.257 38.460 -0.020 0.000 1.126 230 Y HN -0.162 nan 8.280 nan 0.000 0.658 231 P HA 0.134 nan 4.420 nan 0.000 0.272 231 P C -0.325 176.905 177.300 -0.117 0.000 1.230 231 P CA 0.019 62.968 63.100 -0.251 0.000 0.788 231 P CB 1.609 32.830 31.700 -0.798 0.000 0.949 232 E N -0.143 120.033 120.200 -0.040 0.000 2.256 232 E HA 0.614 4.966 4.350 0.002 0.000 0.267 232 E C -0.772 175.917 176.600 0.148 0.000 0.892 232 E CA -0.931 55.512 56.400 0.071 0.000 0.775 232 E CB 2.723 32.534 29.700 0.184 0.000 1.207 232 E HN 0.522 nan 8.360 nan 0.000 0.420 233 A N 1.484 124.288 122.820 -0.026 0.000 2.330 233 A HA 0.593 4.915 4.320 0.002 0.000 0.327 233 A C 0.288 177.608 177.584 -0.439 0.000 1.155 233 A CA -0.625 51.316 52.037 -0.159 0.000 0.803 233 A CB 0.690 19.597 19.000 -0.155 0.000 1.208 233 A HN 0.607 nan 8.150 nan 0.000 0.477 234 T N -0.758 113.392 114.554 -0.674 0.000 2.788 234 T HA 0.380 4.732 4.350 0.002 0.000 0.287 234 T C 0.085 174.456 174.700 -0.549 0.000 1.007 234 T CA -0.354 61.251 62.100 -0.825 0.000 1.005 234 T CB 0.168 68.443 68.868 -0.987 0.000 1.012 234 T HN 0.525 nan 8.240 nan 0.000 0.530 235 W N 1.992 123.122 121.300 -0.283 0.000 2.187 235 W HA 0.283 4.945 4.660 0.003 0.000 0.348 235 W C -1.789 174.612 176.519 -0.196 0.000 1.282 235 W CA -1.745 55.484 57.345 -0.195 0.000 1.271 235 W CB -0.030 29.338 29.460 -0.152 0.000 1.170 235 W HN 0.531 nan 8.180 nan 0.000 0.583 236 P HA 0.219 nan 4.420 nan 0.000 0.274 236 P C -0.134 177.179 177.300 0.023 0.000 1.231 236 P CA -0.118 63.001 63.100 0.032 0.000 0.790 236 P CB 0.962 32.674 31.700 0.020 0.000 0.951 237 G N 0.288 109.090 108.800 0.002 0.000 2.537 237 G HA2 0.506 4.468 3.960 0.002 0.000 0.308 237 G HA3 0.506 4.468 3.960 0.002 0.000 0.308 237 G C -1.493 173.416 174.900 0.015 0.000 1.237 237 G CA -0.558 44.541 45.100 -0.001 0.000 0.968 237 G HN 0.536 nan 8.290 nan 0.000 0.481 238 E N 0.047 120.253 120.200 0.011 0.000 2.199 238 E HA 0.465 4.816 4.350 0.002 0.000 0.269 238 E C -0.934 175.676 176.600 0.016 0.000 0.899 238 E CA -0.687 55.725 56.400 0.020 0.000 0.772 238 E CB 2.119 31.829 29.700 0.016 0.000 1.155 238 E HN 0.172 nan 8.360 nan 0.000 0.408 239 V N 5.708 125.635 119.914 0.022 0.000 2.356 239 V HA 0.104 4.225 4.120 0.002 0.000 0.258 239 V C 0.224 176.323 176.094 0.009 0.000 1.065 239 V CA -0.566 61.741 62.300 0.012 0.000 0.935 239 V CB 0.253 32.081 31.823 0.009 0.000 1.061 239 V HN 0.511 nan 8.190 nan 0.000 0.484 240 V N 3.215 123.131 119.914 0.004 0.000 2.530 240 V HA 0.669 4.790 4.120 0.002 0.000 0.282 240 V C -0.164 175.928 176.094 -0.002 0.000 1.048 240 V CA -0.387 61.916 62.300 0.004 0.000 0.997 240 V CB 0.824 32.647 31.823 0.001 0.000 0.987 240 V HN 0.842 nan 8.190 nan 0.000 0.477 241 K N 2.969 123.371 120.400 0.002 0.000 2.557 241 K HA 0.366 4.688 4.320 0.002 0.000 0.257 241 K C -0.580 176.030 176.600 0.016 0.000 0.933 241 K CA -0.668 55.617 56.287 -0.003 0.000 0.820 241 K CB 2.274 34.754 32.500 -0.033 0.000 1.330 241 K HN 0.663 nan 8.250 nan 0.000 0.432 242 D N 0.426 120.844 120.400 0.030 0.000 2.289 242 D HA 0.016 4.657 4.640 0.002 0.000 0.207 242 D C -0.042 176.293 176.300 0.059 0.000 0.966 242 D CA 1.007 55.032 54.000 0.041 0.000 0.868 242 D CB 0.578 41.404 40.800 0.044 0.000 0.943 242 D HN 0.088 nan 8.370 nan 0.000 0.514 243 V N 0.916 120.876 119.914 0.077 0.000 2.488 243 V HA 0.535 4.656 4.120 0.002 0.000 0.293 243 V C -0.249 175.899 176.094 0.091 0.000 1.027 243 V CA -1.338 61.038 62.300 0.127 0.000 0.862 243 V CB 1.548 33.502 31.823 0.219 0.000 1.008 243 V HN 0.026 nan 8.190 nan 0.000 0.428 244 A N 5.981 128.843 122.820 0.070 0.000 2.409 244 A HA 0.899 5.220 4.320 0.002 0.000 0.267 244 A C -0.589 177.077 177.584 0.136 0.000 1.127 244 A CA 0.082 52.130 52.037 0.017 0.000 0.795 244 A CB 0.053 19.073 19.000 0.033 0.000 1.061 244 A HN 1.474 nan 8.150 nan 0.000 0.502 258 Q N 3.016 122.813 119.800 -0.005 0.000 2.361 258 Q HA 0.661 5.002 4.340 0.002 0.000 0.250 258 Q C -1.209 174.787 176.000 -0.006 0.000 1.023 258 Q CA -0.057 55.740 55.803 -0.010 0.000 0.915 258 Q CB 0.923 29.654 28.738 -0.010 0.000 1.238 258 Q HN 0.559 nan 8.270 nan 0.000 0.451 259 L N 2.767 123.986 121.223 -0.007 0.000 2.342 259 L HA 0.517 4.859 4.340 0.002 0.000 0.271 259 L C -0.654 176.210 176.870 -0.009 0.000 1.008 259 L CA -0.280 54.558 54.840 -0.003 0.000 0.818 259 L CB 1.915 43.974 42.059 0.001 0.000 1.296 259 L HN 0.627 nan 8.230 nan 0.000 0.427 260 Q N 3.562 123.357 119.800 -0.008 0.000 2.303 260 Q HA 0.627 4.969 4.340 0.002 0.000 0.267 260 Q C -1.829 174.161 176.000 -0.016 0.000 1.011 260 Q CA -0.257 55.538 55.803 -0.014 0.000 0.740 260 Q CB 1.468 30.199 28.738 -0.012 0.000 1.250 260 Q HN 0.654 nan 8.270 nan 0.000 0.458 261 I N 6.181 126.738 120.570 -0.022 0.000 2.500 261 I HA 0.389 4.560 4.170 0.002 0.000 0.286 261 I C -2.073 174.024 176.117 -0.033 0.000 1.063 261 I CA -1.836 59.450 61.300 -0.023 0.000 1.062 261 I CB 2.080 40.068 38.000 -0.021 0.000 1.223 261 I HN 0.575 nan 8.210 nan 0.000 0.435 262 P HA 0.343 nan 4.420 nan 0.000 0.274 262 P C -0.388 176.884 177.300 -0.046 0.000 1.237 262 P CA -0.432 62.640 63.100 -0.047 0.000 0.793 262 P CB 0.923 32.556 31.700 -0.112 0.000 0.977 263 A N 1.133 123.936 122.820 -0.027 0.000 2.520 263 A HA 0.018 4.340 4.320 0.002 0.000 0.235 263 A C 0.451 178.006 177.584 -0.047 0.000 1.065 263 A CA -0.046 51.976 52.037 -0.025 0.000 0.764 263 A CB -0.533 18.462 19.000 -0.008 0.000 1.002 263 A HN 0.597 nan 8.150 nan 0.000 0.502 264 D N 1.744 122.120 120.400 -0.039 0.000 2.551 264 D HA 0.404 5.046 4.640 0.002 0.000 0.223 264 D C -0.450 175.825 176.300 -0.042 0.000 1.144 264 D CA 0.487 54.459 54.000 -0.046 0.000 1.025 264 D CB -0.720 40.059 40.800 -0.034 0.000 1.085 264 D HN 0.388 nan 8.370 nan 0.000 0.506 265 L N 1.571 122.761 121.223 -0.054 0.000 2.350 265 L HA 0.413 4.754 4.340 0.002 0.000 0.260 265 L C 0.012 176.845 176.870 -0.062 0.000 1.015 265 L CA -1.450 53.361 54.840 -0.048 0.000 0.821 265 L CB 1.922 43.956 42.059 -0.042 0.000 1.370 265 L HN 0.172 nan 8.230 nan 0.000 0.416 266 D N -0.758 119.610 120.400 -0.053 0.000 2.371 266 D HA 0.025 4.666 4.640 0.002 0.000 0.242 266 D C 0.584 176.848 176.300 -0.060 0.000 1.218 266 D CA -0.402 53.563 54.000 -0.059 0.000 0.945 266 D CB 0.975 41.748 40.800 -0.046 0.000 1.137 266 D HN 0.539 nan 8.370 nan 0.000 0.464 267 E N -0.400 119.760 120.200 -0.066 0.000 2.072 267 E HA -0.188 4.164 4.350 0.002 0.000 0.190 267 E C 1.397 177.994 176.600 -0.004 0.000 0.982 267 E CA 1.546 57.906 56.400 -0.066 0.000 0.803 267 E CB -0.163 29.486 29.700 -0.084 0.000 0.755 267 E HN 0.604 nan 8.360 nan 0.000 0.453 268 D N -0.230 120.163 120.400 -0.012 0.000 2.144 268 D HA -0.144 4.497 4.640 0.002 0.000 0.199 268 D C 1.911 178.202 176.300 -0.016 0.000 0.984 268 D CA 1.119 55.117 54.000 -0.004 0.000 0.834 268 D CB -0.361 40.430 40.800 -0.014 0.000 0.955 268 D HN 0.205 nan 8.370 nan 0.000 0.465 269 V N 1.267 121.162 119.914 -0.032 0.000 2.307 269 V HA -0.255 3.867 4.120 0.002 0.000 0.245 269 V C 2.810 178.870 176.094 -0.057 0.000 1.045 269 V CA 1.674 63.939 62.300 -0.059 0.000 1.024 269 V CB -0.711 31.074 31.823 -0.063 0.000 0.651 269 V HN 0.175 nan 8.190 nan 0.000 0.449 270 Q N -0.354 119.444 119.800 -0.003 0.000 2.096 270 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 270 Q C 2.343 178.412 176.000 0.116 0.000 0.982 270 Q CA 1.721 57.572 55.803 0.080 0.000 0.850 270 Q CB -0.315 28.525 28.738 0.171 0.000 0.901 270 Q HN 0.538 nan 8.270 nan 0.000 0.422 271 L N 0.004 121.308 121.223 0.135 0.000 2.027 271 L HA -0.184 4.157 4.340 0.002 0.000 0.206 271 L C 2.540 179.388 176.870 -0.037 0.000 1.074 271 L CA 1.361 56.247 54.840 0.076 0.000 0.745 271 L CB -0.722 41.392 42.059 0.091 0.000 0.898 271 L HN 0.235 nan 8.230 nan 0.000 0.433 272 T N 0.415 114.935 114.554 -0.057 0.000 2.653 272 T HA -0.248 4.104 4.350 0.002 0.000 0.268 272 T C 1.932 176.522 174.700 -0.183 0.000 1.035 272 T CA 1.516 63.554 62.100 -0.103 0.000 1.154 272 T CB -0.366 68.438 68.868 -0.108 0.000 0.862 272 T HN 0.189 nan 8.240 nan 0.000 0.441 273 L N 0.153 121.221 121.223 -0.257 0.000 2.046 273 L HA -0.120 4.221 4.340 0.002 0.000 0.208 273 L C 2.922 179.625 176.870 -0.279 0.000 1.077 273 L CA 1.467 56.022 54.840 -0.474 0.000 0.747 273 L CB -0.453 41.303 42.059 -0.505 0.000 0.896 273 L HN 0.195 nan 8.230 nan 0.000 0.432 274 R N -0.305 120.093 120.500 -0.170 0.000 2.081 274 R HA -0.130 4.212 4.340 0.002 0.000 0.235 274 R C 2.129 178.371 176.300 -0.098 0.000 1.131 274 R CA 1.370 57.377 56.100 -0.154 0.000 0.960 274 R CB -0.373 29.774 30.300 -0.254 0.000 0.856 274 R HN 0.438 nan 8.270 nan 0.000 0.436 275 N N 0.567 119.214 118.700 -0.088 0.000 2.142 275 N HA -0.103 4.638 4.740 0.002 0.000 0.186 275 N C 1.825 177.336 175.510 0.001 0.000 1.023 275 N CA 1.348 54.372 53.050 -0.043 0.000 0.852 275 N CB -0.053 38.410 38.487 -0.040 0.000 0.998 275 N HN 0.251 nan 8.380 nan 0.000 0.424 276 M N 0.554 120.153 119.600 -0.002 0.000 2.213 276 M HA -0.041 4.441 4.480 0.002 0.000 0.263 276 M C 2.295 178.711 176.300 0.194 0.000 1.062 276 M CA 1.014 56.364 55.300 0.083 0.000 1.105 276 M CB -0.299 32.353 32.600 0.087 0.000 1.385 276 M HN 0.081 nan 8.290 nan 0.000 0.417 277 A N 1.046 124.004 122.820 0.230 0.000 1.908 277 A HA -0.134 4.188 4.320 0.002 0.000 0.218 277 A C 2.135 179.817 177.584 0.163 0.000 1.181 277 A CA 1.473 53.651 52.037 0.235 0.000 0.627 277 A CB -0.920 18.202 19.000 0.204 0.000 0.818 277 A HN 0.473 nan 8.150 nan 0.000 0.445 278 L N -0.816 120.463 121.223 0.093 0.000 2.056 278 L HA -0.152 4.189 4.340 0.002 0.000 0.207 278 L C 2.653 179.619 176.870 0.160 0.000 1.078 278 L CA 1.143 56.028 54.840 0.074 0.000 0.749 278 L CB -0.632 41.427 42.059 -0.001 0.000 0.901 278 L HN 0.324 nan 8.230 nan 0.000 0.433 279 E N 0.566 120.842 120.200 0.127 0.000 2.058 279 E HA -0.231 4.120 4.350 0.002 0.000 0.194 279 E C 2.328 179.030 176.600 0.171 0.000 0.997 279 E CA 1.533 58.014 56.400 0.134 0.000 0.801 279 E CB -0.261 29.495 29.700 0.093 0.000 0.746 279 E HN 0.469 nan 8.360 nan 0.000 0.450 280 A N 0.891 123.790 122.820 0.132 0.000 1.883 280 A HA -0.195 4.126 4.320 0.002 0.000 0.217 280 A C 2.145 179.894 177.584 0.274 0.000 1.186 280 A CA 1.471 53.585 52.037 0.128 0.000 0.624 280 A CB -0.976 17.959 19.000 -0.110 0.000 0.822 280 A HN 0.315 nan 8.150 nan 0.000 0.444 281 F N 0.597 120.610 119.950 0.106 0.000 2.095 281 F HA -0.218 4.311 4.527 0.003 0.000 0.298 281 F C 2.201 178.054 175.800 0.090 0.000 1.104 281 F CA 2.314 60.376 58.000 0.103 0.000 1.232 281 F CB -0.084 38.973 39.000 0.096 0.000 0.987 281 F HN 0.128 nan 8.300 nan 0.000 0.475 282 K N 0.066 120.697 120.400 0.385 0.000 2.097 282 K HA -0.080 4.241 4.320 0.002 0.000 0.205 282 K C 2.224 178.899 176.600 0.125 0.000 1.050 282 K CA 1.033 57.460 56.287 0.232 0.000 0.938 282 K CB -0.433 32.191 32.500 0.207 0.000 0.718 282 K HN 0.355 nan 8.250 nan 0.000 0.442 283 A N 0.950 123.873 122.820 0.171 0.000 2.015 283 A HA -0.112 4.210 4.320 0.002 0.000 0.219 283 A C 1.971 179.600 177.584 0.075 0.000 1.163 283 A CA 1.885 54.026 52.037 0.173 0.000 0.646 283 A CB -0.553 18.640 19.000 0.321 0.000 0.806 283 A HN 0.432 nan 8.150 nan 0.000 0.448 284 T N -4.472 110.105 114.554 0.037 0.000 3.092 284 T HA 0.276 4.627 4.350 0.002 0.000 0.258 284 T C 0.235 174.861 174.700 -0.123 0.000 1.031 284 T CA 0.572 62.635 62.100 -0.062 0.000 0.925 284 T CB -0.073 68.757 68.868 -0.063 0.000 1.036 284 T HN 0.331 nan 8.240 nan 0.000 0.544 285 D N 0.541 120.867 120.400 -0.123 0.000 2.686 285 D HA -0.155 4.486 4.640 0.002 0.000 0.235 285 D C -0.121 176.003 176.300 -0.292 0.000 1.160 285 D CA 0.053 53.959 54.000 -0.158 0.000 0.645 285 D CB -2.014 38.734 40.800 -0.087 0.000 1.039 285 D HN 0.633 nan 8.370 nan 0.000 0.423 286 C N 0.070 119.006 119.300 -0.607 0.000 2.745 286 C HA 0.503 4.965 4.460 0.002 0.000 0.387 286 C C 1.064 175.689 174.990 -0.608 0.000 1.312 286 C CA -0.284 58.260 59.018 -0.789 0.000 2.204 286 C CB 0.877 27.713 27.740 -1.507 0.000 2.686 286 C HN 0.502 nan 8.230 nan 0.000 0.705 287 S N -0.491 115.035 115.700 -0.290 0.000 2.549 287 S HA 0.683 5.154 4.470 0.002 0.000 0.280 287 S C 0.690 175.327 174.600 0.062 0.000 1.109 287 S CA 0.347 58.531 58.200 -0.027 0.000 0.905 287 S CB 1.684 64.849 63.200 -0.058 0.000 1.081 287 S HN 1.503 nan 8.310 nan 0.000 0.477 288 G N 1.287 110.186 108.800 0.164 0.000 3.548 288 G HA2 -0.245 3.717 3.960 0.002 0.000 0.224 288 G HA3 -0.245 3.717 3.960 0.002 0.000 0.224 288 G C -0.153 174.885 174.900 0.231 0.000 1.351 288 G CA 0.759 45.922 45.100 0.105 0.000 0.905 288 G HN 1.558 nan 8.290 nan 0.000 0.561 289 L N -3.708 117.688 121.223 0.287 0.000 2.710 289 L HA 0.929 5.270 4.340 0.002 0.000 0.260 289 L C -1.128 175.960 176.870 0.363 0.000 0.993 289 L CA -1.260 53.807 54.840 0.378 0.000 0.877 289 L CB 1.983 44.081 42.059 0.065 0.000 1.461 289 L HN 0.849 nan 8.230 nan 0.000 0.413 290 V N 0.936 121.163 119.914 0.522 0.000 3.120 290 V HA 0.592 4.714 4.120 0.002 0.000 0.303 290 V C -1.196 175.173 176.094 0.458 0.000 1.238 290 V CA -0.523 61.993 62.300 0.360 0.000 1.008 290 V CB 2.880 34.899 31.823 0.328 0.000 1.064 290 V HN 0.917 nan 8.190 nan 0.000 0.434 291 R N 3.001 123.696 120.500 0.325 0.000 2.295 291 R HA 0.778 5.120 4.340 0.002 0.000 0.324 291 R C -0.437 175.943 176.300 0.133 0.000 0.968 291 R CA -0.146 56.137 56.100 0.305 0.000 0.837 291 R CB 1.428 31.910 30.300 0.303 0.000 1.133 291 R HN 0.882 nan 8.270 nan 0.000 0.450 292 A N 4.290 127.157 122.820 0.079 0.000 2.260 292 A HA 0.308 4.629 4.320 0.002 0.000 0.308 292 A C -1.096 176.320 177.584 -0.280 0.000 1.254 292 A CA -0.654 51.289 52.037 -0.157 0.000 0.874 292 A CB 0.689 19.610 19.000 -0.133 0.000 1.153 292 A HN 0.679 nan 8.150 nan 0.000 0.527 293 D N 1.768 121.899 120.400 -0.449 0.000 2.308 293 D HA 0.634 5.276 4.640 0.002 0.000 0.242 293 D C -0.827 175.087 176.300 -0.644 0.000 1.059 293 D CA 0.399 54.183 54.000 -0.361 0.000 0.830 293 D CB 1.056 41.706 40.800 -0.249 0.000 1.161 293 D HN 0.321 nan 8.370 nan 0.000 0.494 294 F N 0.758 120.568 119.950 -0.232 0.000 2.598 294 F HA 0.545 5.074 4.527 0.003 0.000 0.327 294 F C -0.026 175.624 175.800 -0.250 0.000 1.057 294 F CA -1.049 56.807 58.000 -0.239 0.000 0.957 294 F CB 1.345 40.286 39.000 -0.098 0.000 1.278 294 F HN 0.134 nan 8.300 nan 0.000 0.484 295 F N 1.128 121.249 119.950 0.286 0.000 2.436 295 F HA 0.673 5.201 4.527 0.002 0.000 0.340 295 F C -0.569 175.357 175.800 0.211 0.000 1.113 295 F CA -1.093 57.041 58.000 0.223 0.000 1.022 295 F CB 1.738 40.888 39.000 0.249 0.000 1.128 295 F HN -0.059 nan 8.300 nan 0.000 0.466 296 V N 2.048 122.165 119.914 0.338 0.000 2.482 296 V HA 0.285 4.406 4.120 0.002 0.000 0.295 296 V C -0.009 176.177 176.094 0.153 0.000 1.026 296 V CA -0.955 61.449 62.300 0.173 0.000 0.856 296 V CB 1.591 33.459 31.823 0.075 0.000 1.001 296 V HN 0.876 nan 8.190 nan 0.000 0.424 297 T N 0.451 115.087 114.554 0.137 0.000 2.788 297 T HA 0.234 4.585 4.350 0.002 0.000 0.287 297 T C 1.291 176.028 174.700 0.062 0.000 1.007 297 T CA 0.267 62.432 62.100 0.108 0.000 1.005 297 T CB 1.000 69.942 68.868 0.124 0.000 1.012 297 T HN 0.877 nan 8.240 nan 0.000 0.530 298 E N 0.056 120.286 120.200 0.051 0.000 2.130 298 E HA -0.246 4.105 4.350 0.002 0.000 0.196 298 E C 1.186 177.800 176.600 0.024 0.000 0.998 298 E CA 1.667 58.087 56.400 0.033 0.000 0.806 298 E CB -0.324 29.393 29.700 0.029 0.000 0.738 298 E HN 0.610 nan 8.360 nan 0.000 0.459 299 D N 0.475 120.891 120.400 0.027 0.000 2.325 299 D HA 0.055 4.696 4.640 0.002 0.000 0.234 299 D C -0.480 175.821 176.300 0.001 0.000 1.122 299 D CA 0.210 54.219 54.000 0.015 0.000 0.850 299 D CB -0.404 40.409 40.800 0.021 0.000 0.921 299 D HN 0.318 nan 8.370 nan 0.000 0.513 300 N N 0.155 118.855 118.700 -0.001 0.000 2.741 300 N HA -0.248 4.493 4.740 0.002 0.000 0.250 300 N C -0.185 175.292 175.510 -0.054 0.000 1.115 300 N CA 0.166 53.201 53.050 -0.024 0.000 0.724 300 N CB -0.843 37.624 38.487 -0.032 0.000 1.090 300 N HN 0.178 nan 8.380 nan 0.000 0.558 301 Q N 0.906 120.676 119.800 -0.050 0.000 2.296 301 Q HA 0.462 4.803 4.340 0.002 0.000 0.262 301 Q C -0.538 175.311 176.000 -0.252 0.000 0.981 301 Q CA 0.256 55.966 55.803 -0.155 0.000 0.905 301 Q CB 0.642 29.311 28.738 -0.115 0.000 1.186 301 Q HN 0.293 nan 8.270 nan 0.000 0.399 302 I N 5.025 125.381 120.570 -0.356 0.000 2.336 302 I HA 0.290 4.461 4.170 0.002 0.000 0.292 302 I C -0.942 174.892 176.117 -0.470 0.000 0.991 302 I CA -0.718 60.422 61.300 -0.267 0.000 1.227 302 I CB 0.665 38.549 38.000 -0.192 0.000 1.366 302 I HN 0.582 nan 8.210 nan 0.000 0.466 303 Y N 5.780 126.217 120.300 0.228 0.000 2.446 303 Y HA 0.503 5.055 4.550 0.002 0.000 0.345 303 Y C -0.014 176.025 175.900 0.231 0.000 0.984 303 Y CA -0.936 57.303 58.100 0.231 0.000 1.058 303 Y CB 1.725 40.351 38.460 0.277 0.000 1.220 303 Y HN 0.413 nan 8.280 nan 0.000 0.455 304 I N 2.476 123.192 120.570 0.244 0.000 2.496 304 I HA 0.079 4.250 4.170 0.002 0.000 0.285 304 I C 0.473 176.485 176.117 -0.176 0.000 1.080 304 I CA 0.277 61.469 61.300 -0.180 0.000 1.404 304 I CB 0.688 38.368 38.000 -0.533 0.000 1.403 304 I HN 0.830 nan 8.210 nan 0.000 0.539 305 N N 5.685 124.131 118.700 -0.424 0.000 2.319 305 N HA 0.045 4.787 4.740 0.002 0.000 0.189 305 N C -0.620 174.770 175.510 -0.201 0.000 1.042 305 N CA 0.995 53.798 53.050 -0.412 0.000 0.879 305 N CB 0.323 38.242 38.487 -0.947 0.000 1.052 305 N HN 0.770 nan 8.380 nan 0.000 0.446 306 E N -1.885 118.170 120.200 -0.242 0.000 2.416 306 E HA 0.300 4.651 4.350 0.002 0.000 0.280 306 E C -1.376 175.188 176.600 -0.060 0.000 1.055 306 E CA -0.923 55.462 56.400 -0.026 0.000 0.825 306 E CB 0.991 30.654 29.700 -0.061 0.000 1.312 306 E HN 0.122 nan 8.360 nan 0.000 0.452 307 T N -0.169 114.461 114.554 0.127 0.000 2.928 307 T HA 0.450 4.801 4.350 0.002 0.000 0.284 307 T C -0.151 174.574 174.700 0.040 0.000 1.008 307 T CA -0.923 61.224 62.100 0.078 0.000 1.057 307 T CB 1.038 70.020 68.868 0.189 0.000 1.018 307 T HN 0.460 nan 8.240 nan 0.000 0.493 308 N N 0.201 118.930 118.700 0.048 0.000 2.531 308 N HA 0.439 5.180 4.740 0.002 0.000 0.268 308 N C 0.529 176.070 175.510 0.053 0.000 1.023 308 N CA -0.573 52.505 53.050 0.047 0.000 0.896 308 N CB 1.568 40.088 38.487 0.054 0.000 1.233 308 N HN 0.775 nan 8.380 nan 0.000 0.512 309 A N 3.737 126.575 122.820 0.029 0.000 2.066 309 A HA 0.110 4.431 4.320 0.002 0.000 0.218 309 A C 0.786 178.358 177.584 -0.020 0.000 1.157 309 A CA 0.894 52.932 52.037 0.001 0.000 0.670 309 A CB -0.030 18.962 19.000 -0.013 0.000 0.804 309 A HN 0.671 nan 8.150 nan 0.000 0.453 310 M N 1.300 120.907 119.600 0.011 0.000 2.693 310 M HA 0.256 4.738 4.480 0.002 0.000 0.224 310 M C -2.967 173.333 176.300 0.001 0.000 1.149 310 M CA -1.489 53.789 55.300 -0.037 0.000 0.622 310 M CB 1.021 33.586 32.600 -0.058 0.000 1.443 310 M HN -0.001 nan 8.290 nan 0.000 0.431 311 P HA 0.193 nan 4.420 nan 0.000 0.274 311 P C 0.455 177.861 177.300 0.176 0.000 1.246 311 P CA 0.084 63.255 63.100 0.118 0.000 0.795 311 P CB 0.715 32.523 31.700 0.181 0.000 1.006 312 G N 0.232 109.137 108.800 0.176 0.000 2.321 312 G HA2 0.052 4.014 3.960 0.002 0.000 0.237 312 G HA3 0.052 4.014 3.960 0.002 0.000 0.237 312 G C -0.577 174.494 174.900 0.285 0.000 1.282 312 G CA -0.127 45.076 45.100 0.172 0.000 0.886 312 G HN 0.502 nan 8.290 nan 0.000 0.528 313 F N 1.108 121.087 119.950 0.048 0.000 2.859 313 F HA 0.283 4.812 4.527 0.003 0.000 0.324 313 F C 1.355 177.191 175.800 0.060 0.000 1.158 313 F CA -0.435 57.622 58.000 0.095 0.000 1.147 313 F CB 0.545 39.593 39.000 0.079 0.000 1.137 313 F HN 0.510 nan 8.300 nan 0.000 0.516 314 T N -0.259 114.252 114.554 -0.072 0.000 2.748 314 T HA 0.348 4.699 4.350 0.002 0.000 0.304 314 T C 1.583 175.876 174.700 -0.679 0.000 1.041 314 T CA 0.601 62.538 62.100 -0.272 0.000 1.033 314 T CB 1.310 70.073 68.868 -0.175 0.000 0.995 314 T HN 0.290 nan 8.240 nan 0.000 0.536 315 A N 1.644 123.820 122.820 -1.072 0.000 2.019 315 A HA 0.052 4.374 4.320 0.002 0.000 0.219 315 A C 1.512 178.545 177.584 -0.918 0.000 1.164 315 A CA 1.317 52.452 52.037 -1.503 0.000 0.644 315 A CB -0.621 17.473 19.000 -1.511 0.000 0.805 315 A HN 0.832 nan 8.150 nan 0.000 0.449 316 F N -0.063 119.712 119.950 -0.292 0.000 2.693 316 F HA 0.217 4.745 4.527 0.002 0.000 0.303 316 F C 0.909 176.633 175.800 -0.126 0.000 1.097 316 F CA -0.506 57.388 58.000 -0.176 0.000 1.330 316 F CB 0.186 39.113 39.000 -0.121 0.000 1.067 316 F HN -0.070 nan 8.300 nan 0.000 0.565 317 S N 0.860 116.525 115.700 -0.057 0.000 2.617 317 S HA 0.095 4.566 4.470 0.002 0.000 0.269 317 S C 1.208 175.824 174.600 0.026 0.000 1.292 317 S CA -0.622 57.581 58.200 0.005 0.000 1.010 317 S CB 1.296 64.502 63.200 0.010 0.000 0.944 317 S HN 0.284 nan 8.310 nan 0.000 0.536 318 M N 2.094 121.734 119.600 0.066 0.000 2.082 318 M HA -0.164 4.317 4.480 0.002 0.000 0.258 318 M C 1.672 178.017 176.300 0.074 0.000 1.069 318 M CA 1.921 57.258 55.300 0.061 0.000 1.102 318 M CB -0.781 31.862 32.600 0.071 0.000 1.336 318 M HN 0.825 nan 8.290 nan 0.000 0.404 319 Y N 0.257 120.601 120.300 0.074 0.000 2.097 319 Y HA -0.135 4.416 4.550 0.002 0.000 0.282 319 Y C -0.903 175.089 175.900 0.155 0.000 1.152 319 Y CA 2.344 60.538 58.100 0.157 0.000 1.136 319 Y CB -1.695 36.951 38.460 0.309 0.000 0.975 319 Y HN 0.244 nan 8.280 nan 0.000 0.498 320 P HA -0.173 nan 4.420 nan 0.000 0.216 320 P C 1.149 178.477 177.300 0.046 0.000 1.153 320 P CA 2.182 65.337 63.100 0.092 0.000 0.848 320 P CB -0.040 31.534 31.700 -0.210 0.000 0.787 321 K N -0.575 119.814 120.400 -0.019 0.000 2.148 321 K HA -0.048 4.273 4.320 0.002 0.000 0.204 321 K C 2.088 178.662 176.600 -0.044 0.000 1.050 321 K CA 1.024 57.303 56.287 -0.012 0.000 0.942 321 K CB -0.819 31.678 32.500 -0.005 0.000 0.724 321 K HN 0.230 nan 8.250 nan 0.000 0.446 322 L N -0.857 120.291 121.223 -0.125 0.000 2.079 322 L HA -0.192 4.150 4.340 0.002 0.000 0.210 322 L C 2.212 178.858 176.870 -0.374 0.000 1.081 322 L CA 1.492 56.171 54.840 -0.269 0.000 0.752 322 L CB -0.392 41.428 42.059 -0.399 0.000 0.896 322 L HN 0.297 nan 8.230 nan 0.000 0.433 323 W N 0.227 121.450 121.300 -0.128 0.000 2.418 323 W HA -0.112 4.549 4.660 0.002 0.000 0.292 323 W C 2.558 179.070 176.519 -0.012 0.000 1.213 323 W CA 0.529 57.828 57.345 -0.078 0.000 1.283 323 W CB -0.029 29.391 29.460 -0.066 0.000 1.119 323 W HN 0.088 nan 8.180 nan 0.000 0.542 324 E N 0.157 120.469 120.200 0.186 0.000 2.085 324 E HA -0.283 4.068 4.350 0.002 0.000 0.194 324 E C 1.710 178.370 176.600 0.100 0.000 0.994 324 E CA 1.475 57.957 56.400 0.136 0.000 0.801 324 E CB -0.507 29.246 29.700 0.087 0.000 0.743 324 E HN 0.252 nan 8.360 nan 0.000 0.453 325 N N 0.381 119.114 118.700 0.054 0.000 2.223 325 N HA -0.143 4.599 4.740 0.002 0.000 0.185 325 N C 1.468 177.030 175.510 0.087 0.000 1.016 325 N CA 1.071 54.150 53.050 0.048 0.000 0.863 325 N CB 0.104 38.601 38.487 0.017 0.000 0.983 325 N HN 0.035 nan 8.380 nan 0.000 0.429 326 M N -1.008 118.647 119.600 0.093 0.000 2.595 326 M HA 0.287 4.768 4.480 0.002 0.000 0.248 326 M C 1.226 177.629 176.300 0.172 0.000 1.119 326 M CA 0.836 56.221 55.300 0.141 0.000 1.079 326 M CB -0.893 31.794 32.600 0.146 0.000 1.472 326 M HN 0.309 nan 8.290 nan 0.000 0.501 327 G N 1.643 110.537 108.800 0.158 0.000 2.131 327 G HA2 -0.197 3.765 3.960 0.002 0.000 0.223 327 G HA3 -0.197 3.765 3.960 0.002 0.000 0.223 327 G C -0.330 174.656 174.900 0.144 0.000 0.990 327 G CA -0.226 44.951 45.100 0.129 0.000 0.671 327 G HN 0.408 nan 8.290 nan 0.000 0.521 328 L N 2.849 124.196 121.223 0.206 0.000 2.283 328 L HA 0.709 5.050 4.340 0.002 0.000 0.281 328 L C 0.982 177.956 176.870 0.173 0.000 1.033 328 L CA -0.139 54.806 54.840 0.174 0.000 0.848 328 L CB 0.934 43.110 42.059 0.195 0.000 1.226 328 L HN 0.545 nan 8.230 nan 0.000 0.429 329 S N 3.133 118.907 115.700 0.124 0.000 2.596 329 S HA 0.005 4.476 4.470 0.002 0.000 0.260 329 S C 1.184 175.879 174.600 0.158 0.000 1.336 329 S CA 0.099 58.378 58.200 0.132 0.000 0.993 329 S CB 0.206 63.464 63.200 0.097 0.000 0.923 329 S HN 0.669 nan 8.310 nan 0.000 0.567 330 Y N 2.179 122.481 120.300 0.004 0.000 2.145 330 Y HA 0.023 4.575 4.550 0.002 0.000 0.286 330 Y C -0.964 174.922 175.900 -0.023 0.000 1.145 330 Y CA 1.446 59.523 58.100 -0.040 0.000 1.148 330 Y CB -1.284 37.112 38.460 -0.106 0.000 0.981 330 Y HN 0.528 nan 8.280 nan 0.000 0.507 331 P HA -0.187 nan 4.420 nan 0.000 0.215 331 P C 0.875 178.148 177.300 -0.046 0.000 1.153 331 P CA 2.251 65.292 63.100 -0.098 0.000 0.853 331 P CB -0.041 31.652 31.700 -0.011 0.000 0.788 332 E N -0.911 119.293 120.200 0.006 0.000 2.106 332 E HA -0.149 4.202 4.350 0.002 0.000 0.192 332 E C 1.896 178.493 176.600 -0.006 0.000 0.984 332 E CA 0.576 56.985 56.400 0.015 0.000 0.806 332 E CB -0.708 29.007 29.700 0.025 0.000 0.750 332 E HN 0.104 nan 8.360 nan 0.000 0.458 333 L N 1.241 122.462 121.223 -0.003 0.000 2.042 333 L HA -0.182 4.159 4.340 0.002 0.000 0.210 333 L C 1.957 178.862 176.870 0.059 0.000 1.076 333 L CA 1.602 56.446 54.840 0.006 0.000 0.749 333 L CB -0.249 41.874 42.059 0.108 0.000 0.893 333 L HN 0.106 nan 8.230 nan 0.000 0.432 334 I N -1.118 119.443 120.570 -0.014 0.000 2.202 334 I HA -0.285 3.886 4.170 0.002 0.000 0.242 334 I C 2.255 178.411 176.117 0.065 0.000 1.091 334 I CA 1.660 62.970 61.300 0.017 0.000 1.368 334 I CB -0.701 37.149 38.000 -0.249 0.000 1.058 334 I HN 0.250 nan 8.210 nan 0.000 0.410 335 T N 0.436 115.009 114.554 0.031 0.000 2.720 335 T HA -0.246 4.105 4.350 0.002 0.000 0.268 335 T C 1.917 176.660 174.700 0.072 0.000 1.037 335 T CA 1.685 63.846 62.100 0.101 0.000 1.144 335 T CB -0.201 68.767 68.868 0.166 0.000 0.864 335 T HN 0.109 nan 8.240 nan 0.000 0.444 336 K N 1.221 121.637 120.400 0.026 0.000 2.057 336 K HA 0.065 4.386 4.320 0.002 0.000 0.207 336 K C 2.023 178.611 176.600 -0.020 0.000 1.049 336 K CA 1.287 57.564 56.287 -0.017 0.000 0.931 336 K CB -0.776 31.671 32.500 -0.088 0.000 0.714 336 K HN 0.331 nan 8.250 nan 0.000 0.440 337 L N 0.095 121.322 121.223 0.007 0.000 2.093 337 L HA -0.089 4.253 4.340 0.002 0.000 0.208 337 L C 2.298 179.084 176.870 -0.140 0.000 1.085 337 L CA 0.997 55.812 54.840 -0.042 0.000 0.755 337 L CB -0.335 41.737 42.059 0.021 0.000 0.904 337 L HN 0.149 nan 8.230 nan 0.000 0.435 338 I N -0.367 120.149 120.570 -0.090 0.000 2.163 338 I HA -0.305 3.867 4.170 0.002 0.000 0.243 338 I C 2.545 178.622 176.117 -0.066 0.000 1.085 338 I CA 1.196 62.418 61.300 -0.129 0.000 1.347 338 I CB -0.219 37.733 38.000 -0.080 0.000 1.044 338 I HN 0.215 nan 8.210 nan 0.000 0.408 339 E N 0.993 121.189 120.200 -0.006 0.000 2.051 339 E HA -0.171 4.181 4.350 0.002 0.000 0.192 339 E C 2.201 178.787 176.600 -0.023 0.000 0.991 339 E CA 1.258 57.663 56.400 0.009 0.000 0.799 339 E CB -0.342 29.372 29.700 0.023 0.000 0.748 339 E HN 0.363 nan 8.360 nan 0.000 0.449 340 L N -0.220 120.977 121.223 -0.043 0.000 2.013 340 L HA -0.262 4.080 4.340 0.002 0.000 0.212 340 L C 2.405 179.223 176.870 -0.087 0.000 1.073 340 L CA 1.341 56.151 54.840 -0.049 0.000 0.753 340 L CB -0.610 41.420 42.059 -0.048 0.000 0.890 340 L HN 0.178 nan 8.230 nan 0.000 0.432 341 A N 0.194 122.927 122.820 -0.145 0.000 1.883 341 A HA -0.246 4.075 4.320 0.002 0.000 0.217 341 A C 2.304 179.812 177.584 -0.128 0.000 1.186 341 A CA 1.963 53.874 52.037 -0.210 0.000 0.624 341 A CB -0.387 18.428 19.000 -0.309 0.000 0.822 341 A HN 0.348 nan 8.150 nan 0.000 0.444 342 K N -0.318 120.040 120.400 -0.071 0.000 2.057 342 K HA -0.146 4.175 4.320 0.002 0.000 0.207 342 K C 2.018 178.629 176.600 0.018 0.000 1.049 342 K CA 1.596 57.882 56.287 -0.002 0.000 0.931 342 K CB -0.195 32.316 32.500 0.017 0.000 0.714 342 K HN 0.621 nan 8.250 nan 0.000 0.440 343 E N 0.468 120.666 120.200 -0.004 0.000 2.058 343 E HA -0.219 4.133 4.350 0.002 0.000 0.194 343 E C 2.186 178.782 176.600 -0.006 0.000 0.997 343 E CA 1.049 57.450 56.400 0.003 0.000 0.801 343 E CB -0.024 29.681 29.700 0.007 0.000 0.746 343 E HN 0.198 nan 8.360 nan 0.000 0.450 344 R N 0.174 120.657 120.500 -0.028 0.000 2.081 344 R HA -0.183 4.158 4.340 0.002 0.000 0.235 344 R C 2.492 178.774 176.300 -0.029 0.000 1.131 344 R CA 1.514 57.587 56.100 -0.046 0.000 0.960 344 R CB -0.235 30.005 30.300 -0.100 0.000 0.856 344 R HN 0.324 nan 8.270 nan 0.000 0.436 345 H N 0.292 119.297 119.070 -0.109 0.000 2.326 345 H HA -0.098 4.459 4.556 0.002 0.000 0.301 345 H C 1.782 177.088 175.328 -0.036 0.000 1.081 345 H CA 2.011 58.012 56.048 -0.078 0.000 1.334 345 H CB 0.198 29.911 29.762 -0.082 0.000 1.385 345 H HN 0.380 nan 8.280 nan 0.000 0.504 346 Q N 0.174 119.948 119.800 -0.043 0.000 2.061 346 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 346 Q C 2.003 177.951 176.000 -0.087 0.000 0.984 346 Q CA 1.759 57.518 55.803 -0.074 0.000 0.846 346 Q CB 0.065 28.798 28.738 -0.009 0.000 0.902 346 Q HN 0.492 nan 8.270 nan 0.000 0.421 347 D N 0.418 120.786 120.400 -0.053 0.000 2.097 347 D HA -0.128 4.513 4.640 0.002 0.000 0.195 347 D C 1.744 178.015 176.300 -0.047 0.000 0.989 347 D CA 1.058 55.037 54.000 -0.034 0.000 0.827 347 D CB -0.064 40.727 40.800 -0.015 0.000 0.966 347 D HN 0.140 nan 8.370 nan 0.000 0.456 348 K N 0.509 120.864 120.400 -0.074 0.000 2.063 348 K HA -0.143 4.178 4.320 0.002 0.000 0.208 348 K C 2.173 178.724 176.600 -0.081 0.000 1.048 348 K CA 0.945 57.192 56.287 -0.068 0.000 0.928 348 K CB -0.232 32.227 32.500 -0.068 0.000 0.713 348 K HN 0.338 nan 8.250 nan 0.000 0.442 349 Q N 0.744 120.449 119.800 -0.157 0.000 2.123 349 Q HA -0.091 4.250 4.340 0.002 0.000 0.199 349 Q C 2.012 177.999 176.000 -0.022 0.000 0.966 349 Q CA 1.212 56.942 55.803 -0.122 0.000 0.845 349 Q CB -0.004 28.609 28.738 -0.209 0.000 0.907 349 Q HN 0.249 nan 8.270 nan 0.000 0.439 350 K N 0.558 120.946 120.400 -0.021 0.000 2.097 350 K HA -0.101 4.220 4.320 0.002 0.000 0.205 350 K C 1.809 178.465 176.600 0.094 0.000 1.050 350 K CA 0.901 57.212 56.287 0.041 0.000 0.938 350 K CB -0.063 32.446 32.500 0.015 0.000 0.718 350 K HN 0.206 nan 8.250 nan 0.000 0.442 351 N N 1.044 119.770 118.700 0.044 0.000 2.188 351 N HA -0.177 4.564 4.740 0.002 0.000 0.184 351 N C 1.799 177.333 175.510 0.040 0.000 1.018 351 N CA 0.867 53.939 53.050 0.036 0.000 0.858 351 N CB 0.139 38.632 38.487 0.010 0.000 0.989 351 N HN 0.145 nan 8.380 nan 0.000 0.426 352 K N 0.156 120.585 120.400 0.049 0.000 2.063 352 K HA -0.232 4.090 4.320 0.002 0.000 0.208 352 K C 2.051 178.711 176.600 0.099 0.000 1.048 352 K CA 1.227 57.552 56.287 0.063 0.000 0.928 352 K CB -0.340 32.195 32.500 0.059 0.000 0.713 352 K HN 0.206 nan 8.250 nan 0.000 0.442 353 Y N 1.777 122.078 120.300 0.003 0.000 2.181 353 Y HA -0.185 4.366 4.550 0.002 0.000 0.288 353 Y C 1.930 177.838 175.900 0.014 0.000 1.146 353 Y CA 1.634 59.741 58.100 0.012 0.000 1.164 353 Y CB 0.049 38.508 38.460 -0.002 0.000 0.982 353 Y HN -0.028 nan 8.280 nan 0.000 0.515 354 K N 0.336 120.735 120.400 -0.002 0.000 2.057 354 K HA -0.151 4.170 4.320 0.002 0.000 0.207 354 K C 2.181 178.696 176.600 -0.142 0.000 1.049 354 K CA 1.774 58.006 56.287 -0.092 0.000 0.931 354 K CB -0.628 31.868 32.500 -0.006 0.000 0.714 354 K HN 0.449 nan 8.250 nan 0.000 0.440 355 I N 1.317 121.823 120.570 -0.106 0.000 2.193 355 I HA -0.256 3.916 4.170 0.002 0.000 0.240 355 I C 1.748 177.756 176.117 -0.181 0.000 1.084 355 I CA 1.166 62.365 61.300 -0.167 0.000 1.365 355 I CB -0.335 37.599 38.000 -0.110 0.000 1.064 355 I HN 0.048 nan 8.210 nan 0.000 0.410 356 D N 0.595 120.982 120.400 -0.022 0.000 2.157 356 D HA -0.264 4.378 4.640 0.002 0.000 0.191 356 D C 2.170 178.532 176.300 0.103 0.000 1.004 356 D CA 1.385 55.453 54.000 0.114 0.000 0.854 356 D CB -0.309 40.553 40.800 0.103 0.000 0.936 356 D HN 0.222 nan 8.370 nan 0.000 0.446 357 R N 0.420 120.840 120.500 -0.133 0.000 2.066 357 R HA -0.133 4.208 4.340 0.002 0.000 0.232 357 R C 2.343 178.609 176.300 -0.057 0.000 1.131 357 R CA 1.783 57.786 56.100 -0.161 0.000 0.955 357 R CB -0.162 29.884 30.300 -0.423 0.000 0.851 357 R HN 0.247 nan 8.270 nan 0.000 0.432 358 S N -0.048 115.580 115.700 -0.119 0.000 2.356 358 S HA -0.215 4.256 4.470 0.002 0.000 0.223 358 S C 1.869 176.420 174.600 -0.081 0.000 1.032 358 S CA 1.211 59.342 58.200 -0.116 0.000 1.005 358 S CB -0.678 62.414 63.200 -0.180 0.000 0.867 358 S HN 0.464 nan 8.310 nan 0.000 0.449 359 H N 1.604 120.631 119.070 -0.073 0.000 2.321 359 H HA -0.021 4.536 4.556 0.002 0.000 0.295 359 H C 1.226 176.443 175.328 -0.185 0.000 1.102 359 H CA 1.728 57.692 56.048 -0.140 0.000 1.266 359 H CB -0.897 28.744 29.762 -0.202 0.000 1.363 359 H HN 0.573 nan 8.280 nan 0.000 0.492 360 H N 0.000 119.112 119.070 0.071 0.000 2.539 360 H HA 0.000 4.558 4.556 0.003 0.000 0.296 360 H CA 0.000 56.059 56.048 0.018 0.000 1.023 360 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 360 H HN 0.000 nan 8.280 nan 0.000 0.496