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 2i87_1_B DATA FIRST_RESID 3 DATA SEQUENCE KENICIVFGG KSAEHEVSIL TAQNVLNAID KDKYHVDIIY ITNDGDWRKQ DATA SEQUENCE NNITAEIKST DELHLENGEX LEISQLLKES SSGQPYDAVF PLLHGPXXED 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 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 3 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 4 E N 2.293 122.503 120.200 0.016 0.000 2.301 4 E HA 0.212 4.563 4.350 0.002 0.000 0.275 4 E C -0.607 176.167 176.600 0.290 0.000 1.030 4 E CA -0.775 55.714 56.400 0.147 0.000 0.852 4 E CB 0.875 30.702 29.700 0.211 0.000 1.060 4 E HN 0.346 nan 8.360 nan 0.000 0.401 5 N N 2.920 121.775 118.700 0.258 0.000 2.419 5 N HA 0.318 5.059 4.740 0.002 0.000 0.277 5 N C -0.788 174.965 175.510 0.404 0.000 1.006 5 N CA -0.280 52.967 53.050 0.329 0.000 0.923 5 N CB 1.213 39.820 38.487 0.200 0.000 1.140 5 N HN 0.300 nan 8.380 nan 0.000 0.488 6 I N 1.044 121.816 120.570 0.336 0.000 2.608 6 I HA 0.307 4.478 4.170 0.002 0.000 0.295 6 I C -0.114 175.976 176.117 -0.045 0.000 1.049 6 I CA -0.682 60.676 61.300 0.097 0.000 1.063 6 I CB 1.792 39.746 38.000 -0.076 0.000 1.248 6 I HN 0.403 nan 8.210 nan 0.000 0.424 7 C N 7.032 126.085 119.300 -0.412 0.000 2.340 7 C HA 0.621 5.082 4.460 0.002 0.000 0.323 7 C C -0.413 174.428 174.990 -0.248 0.000 1.260 7 C CA -0.435 58.280 59.018 -0.505 0.000 1.464 7 C CB 0.199 27.248 27.740 -1.151 0.000 2.156 7 C HN 0.487 nan 8.230 nan 0.000 0.476 8 I N 6.980 127.484 120.570 -0.110 0.000 2.336 8 I HA 0.429 4.600 4.170 0.002 0.000 0.292 8 I C 0.040 176.198 176.117 0.069 0.000 0.991 8 I CA -0.382 60.902 61.300 -0.028 0.000 1.227 8 I CB 1.282 39.245 38.000 -0.062 0.000 1.366 8 I HN 0.318 nan 8.210 nan 0.000 0.466 9 V N 8.094 128.045 119.914 0.063 0.000 2.448 9 V HA 0.594 4.715 4.120 0.002 0.000 0.295 9 V C -0.317 175.813 176.094 0.059 0.000 1.025 9 V CA -0.535 61.757 62.300 -0.013 0.000 0.859 9 V CB 1.346 33.134 31.823 -0.058 0.000 0.988 9 V HN 0.650 nan 8.190 nan 0.000 0.431 10 F N 1.989 121.841 119.950 -0.163 0.000 2.745 10 F HA 1.027 5.555 4.527 0.002 0.000 0.316 10 F C 0.371 176.086 175.800 -0.143 0.000 1.155 10 F CA -0.145 57.773 58.000 -0.136 0.000 0.937 10 F CB 1.300 40.231 39.000 -0.116 0.000 1.361 10 F HN 1.049 nan 8.300 nan 0.000 0.472 11 G N 0.014 108.773 108.800 -0.068 0.000 2.715 11 G HA2 0.519 4.480 3.960 0.002 0.000 0.221 11 G HA3 0.519 4.480 3.960 0.002 0.000 0.221 11 G C 0.156 175.036 174.900 -0.033 0.000 1.204 11 G CA 0.337 45.275 45.100 -0.270 0.000 1.063 11 G HN 3.118 nan 8.290 nan 0.000 0.586 12 G N -1.293 107.487 108.800 -0.034 0.000 2.525 12 G HA2 0.382 4.343 3.960 0.002 0.000 0.685 12 G HA3 0.382 4.343 3.960 0.002 0.000 0.685 12 G C 0.296 175.186 174.900 -0.016 0.000 1.285 12 G CA 0.598 45.679 45.100 -0.030 0.000 0.849 12 G HN 1.123 nan 8.290 nan 0.000 0.653 13 K N -0.507 119.859 120.400 -0.057 0.000 2.442 13 K HA -0.023 4.298 4.320 0.002 0.000 0.199 13 K C 1.753 178.296 176.600 -0.096 0.000 1.044 13 K CA 1.467 57.703 56.287 -0.084 0.000 0.941 13 K CB -0.126 32.347 32.500 -0.045 0.000 0.759 13 K HN 0.862 nan 8.250 nan 0.000 0.472 14 S N -0.800 114.874 115.700 -0.044 0.000 2.681 14 S HA 0.473 4.944 4.470 0.002 0.000 0.299 14 S C 0.310 174.908 174.600 -0.003 0.000 1.113 14 S CA -0.635 57.553 58.200 -0.020 0.000 1.013 14 S CB 2.037 65.255 63.200 0.031 0.000 1.076 14 S HN 0.104 nan 8.310 nan 0.000 0.534 15 A N 0.800 123.628 122.820 0.014 0.000 2.426 15 A HA 0.253 4.574 4.320 0.002 0.000 0.247 15 A C 0.989 178.634 177.584 0.102 0.000 1.389 15 A CA -0.226 51.855 52.037 0.074 0.000 1.129 15 A CB -1.029 17.999 19.000 0.047 0.000 0.928 15 A HN 0.912 nan 8.150 nan 0.000 0.557 16 E N -1.155 119.113 120.200 0.114 0.000 2.502 16 E HA -0.083 4.268 4.350 0.002 0.000 0.194 16 E C 1.053 177.745 176.600 0.152 0.000 1.062 16 E CA -0.083 56.387 56.400 0.116 0.000 0.867 16 E CB -0.088 29.678 29.700 0.110 0.000 0.888 16 E HN 0.755 nan 8.360 nan 0.000 0.510 17 H N 2.564 121.664 119.070 0.050 0.000 2.260 17 H HA -0.235 4.322 4.556 0.002 0.000 0.288 17 H C 1.968 177.349 175.328 0.088 0.000 1.094 17 H CA 2.376 58.468 56.048 0.073 0.000 1.197 17 H CB 0.023 29.837 29.762 0.088 0.000 1.346 17 H HN 0.365 nan 8.280 nan 0.000 0.486 18 E N -0.656 119.648 120.200 0.174 0.000 2.110 18 E HA -0.126 4.225 4.350 0.002 0.000 0.193 18 E C 2.308 178.936 176.600 0.047 0.000 0.988 18 E CA 1.604 58.067 56.400 0.105 0.000 0.804 18 E CB -0.399 29.376 29.700 0.124 0.000 0.745 18 E HN 0.297 nan 8.360 nan 0.000 0.458 19 V N 1.415 121.360 119.914 0.052 0.000 2.453 19 V HA -0.224 3.897 4.120 0.002 0.000 0.247 19 V C 2.623 178.718 176.094 0.002 0.000 1.048 19 V CA 1.732 64.050 62.300 0.029 0.000 1.049 19 V CB -0.260 31.586 31.823 0.039 0.000 0.672 19 V HN 0.358 nan 8.190 nan 0.000 0.457 20 S N -0.038 115.666 115.700 0.006 0.000 2.356 20 S HA -0.149 4.322 4.470 0.002 0.000 0.223 20 S C 1.966 176.540 174.600 -0.044 0.000 1.032 20 S CA 1.627 59.826 58.200 -0.002 0.000 1.005 20 S CB -0.325 62.894 63.200 0.031 0.000 0.867 20 S HN 0.503 nan 8.310 nan 0.000 0.449 21 I N 1.439 121.971 120.570 -0.063 0.000 2.127 21 I HA -0.175 3.996 4.170 0.002 0.000 0.241 21 I C 2.520 178.492 176.117 -0.242 0.000 1.075 21 I CA 1.270 62.448 61.300 -0.203 0.000 1.334 21 I CB -0.461 37.407 38.000 -0.220 0.000 1.040 21 I HN 0.353 nan 8.210 nan 0.000 0.405 22 L N 0.552 121.704 121.223 -0.118 0.000 2.013 22 L HA -0.283 4.058 4.340 0.002 0.000 0.212 22 L C 2.640 179.449 176.870 -0.102 0.000 1.073 22 L CA 2.240 57.030 54.840 -0.084 0.000 0.753 22 L CB -0.637 41.409 42.059 -0.023 0.000 0.890 22 L HN 0.349 nan 8.230 nan 0.000 0.432 23 T N 0.015 114.517 114.554 -0.087 0.000 2.684 23 T HA -0.192 4.159 4.350 0.002 0.000 0.267 23 T C 1.896 176.507 174.700 -0.150 0.000 1.036 23 T CA 1.398 63.460 62.100 -0.063 0.000 1.148 23 T CB -0.379 68.480 68.868 -0.014 0.000 0.863 23 T HN 0.560 nan 8.240 nan 0.000 0.436 24 A N 1.270 123.912 122.820 -0.297 0.000 1.902 24 A HA -0.195 4.126 4.320 0.002 0.000 0.217 24 A C 2.309 179.659 177.584 -0.390 0.000 1.181 24 A CA 1.994 53.744 52.037 -0.479 0.000 0.623 24 A CB -0.824 17.569 19.000 -1.013 0.000 0.818 24 A HN 0.606 nan 8.150 nan 0.000 0.443 25 Q N -0.267 119.333 119.800 -0.334 0.000 2.061 25 Q HA -0.262 4.079 4.340 0.002 0.000 0.204 25 Q C 1.796 177.718 176.000 -0.130 0.000 0.984 25 Q CA 2.002 57.677 55.803 -0.214 0.000 0.846 25 Q CB -0.239 28.406 28.738 -0.155 0.000 0.902 25 Q HN 0.631 nan 8.270 nan 0.000 0.421 26 N N -0.095 118.551 118.700 -0.090 0.000 2.069 26 N HA -0.146 4.595 4.740 0.002 0.000 0.191 26 N C 1.816 177.347 175.510 0.035 0.000 1.031 26 N CA 1.573 54.624 53.050 0.002 0.000 0.852 26 N CB -0.498 37.998 38.487 0.015 0.000 1.018 26 N HN 0.115 nan 8.380 nan 0.000 0.423 27 V N 1.370 121.244 119.914 -0.066 0.000 2.358 27 V HA -0.136 3.985 4.120 0.002 0.000 0.246 27 V C 2.362 178.336 176.094 -0.200 0.000 1.047 27 V CA 1.096 63.276 62.300 -0.200 0.000 1.035 27 V CB -0.495 31.129 31.823 -0.332 0.000 0.658 27 V HN 0.229 nan 8.190 nan 0.000 0.452 28 L N 0.265 121.377 121.223 -0.185 0.000 2.046 28 L HA -0.159 4.183 4.340 0.002 0.000 0.208 28 L C 2.226 179.039 176.870 -0.096 0.000 1.077 28 L CA 1.445 56.196 54.840 -0.149 0.000 0.747 28 L CB -0.579 41.382 42.059 -0.164 0.000 0.896 28 L HN 0.380 nan 8.230 nan 0.000 0.432 29 N N -0.312 118.344 118.700 -0.074 0.000 2.494 29 N HA -0.020 4.721 4.740 0.002 0.000 0.182 29 N C 1.446 176.948 175.510 -0.014 0.000 1.076 29 N CA 1.023 54.051 53.050 -0.035 0.000 0.908 29 N CB 0.136 38.610 38.487 -0.021 0.000 0.967 29 N HN 0.270 nan 8.380 nan 0.000 0.449 30 A N -0.035 122.763 122.820 -0.036 0.000 2.252 30 A HA 0.245 4.566 4.320 0.002 0.000 0.213 30 A C 0.919 178.458 177.584 -0.075 0.000 1.188 30 A CA -0.344 51.663 52.037 -0.049 0.000 0.863 30 A CB 0.207 19.131 19.000 -0.127 0.000 0.893 30 A HN 0.210 nan 8.150 nan 0.000 0.495 31 I N 1.118 121.642 120.570 -0.076 0.000 2.496 31 I HA 0.036 4.207 4.170 0.002 0.000 0.285 31 I C -0.533 175.624 176.117 0.065 0.000 1.080 31 I CA -0.361 60.918 61.300 -0.034 0.000 1.404 31 I CB 0.539 38.492 38.000 -0.079 0.000 1.403 31 I HN 0.105 nan 8.210 nan 0.000 0.539 32 D N 7.769 128.263 120.400 0.157 0.000 2.382 32 D HA -0.004 4.638 4.640 0.002 0.000 0.259 32 D C 0.523 176.932 176.300 0.182 0.000 1.224 32 D CA 0.467 54.560 54.000 0.155 0.000 0.894 32 D CB 0.935 41.809 40.800 0.123 0.000 1.127 32 D HN 0.544 nan 8.370 nan 0.000 0.487 33 K N 2.268 122.726 120.400 0.096 0.000 2.334 33 K HA 0.001 4.322 4.320 0.002 0.000 0.195 33 K C 0.529 177.165 176.600 0.061 0.000 1.045 33 K CA 0.110 56.451 56.287 0.089 0.000 1.004 33 K CB 0.653 33.186 32.500 0.054 0.000 0.837 33 K HN 0.372 nan 8.250 nan 0.000 0.510 34 D N 0.786 121.202 120.400 0.026 0.000 2.349 34 D HA -0.015 4.626 4.640 0.002 0.000 0.215 34 D C 1.103 177.383 176.300 -0.034 0.000 1.016 34 D CA 0.720 54.725 54.000 0.009 0.000 0.870 34 D CB 0.460 41.260 40.800 0.001 0.000 0.917 34 D HN 0.138 nan 8.370 nan 0.000 0.524 35 K N -0.644 119.706 120.400 -0.082 0.000 2.284 35 K HA 0.055 4.376 4.320 0.002 0.000 0.198 35 K C 0.073 176.458 176.600 -0.358 0.000 1.048 35 K CA 0.476 56.603 56.287 -0.266 0.000 0.987 35 K CB 0.636 32.891 32.500 -0.409 0.000 0.800 35 K HN 0.094 nan 8.250 nan 0.000 0.486 36 Y N 0.023 120.352 120.300 0.048 0.000 2.361 36 Y HA 0.201 4.752 4.550 0.002 0.000 0.337 36 Y C -0.586 175.377 175.900 0.106 0.000 0.965 36 Y CA -1.347 56.795 58.100 0.070 0.000 1.091 36 Y CB 1.438 39.925 38.460 0.044 0.000 1.182 36 Y HN -0.029 nan 8.280 nan 0.000 0.450 37 H N 2.626 121.810 119.070 0.190 0.000 2.690 37 H HA 0.555 5.112 4.556 0.002 0.000 0.314 37 H C -1.247 174.177 175.328 0.160 0.000 1.069 37 H CA -0.236 55.893 56.048 0.135 0.000 1.436 37 H CB 0.651 30.472 29.762 0.099 0.000 1.462 37 H HN 0.387 nan 8.280 nan 0.000 0.511 38 V N 6.517 126.345 119.914 -0.144 0.000 2.444 38 V HA 0.239 4.360 4.120 0.002 0.000 0.294 38 V C -0.440 175.606 176.094 -0.080 0.000 1.022 38 V CA -0.886 61.384 62.300 -0.050 0.000 0.850 38 V CB 1.543 33.342 31.823 -0.040 0.000 0.992 38 V HN 0.830 nan 8.190 nan 0.000 0.426 39 D N 4.181 124.601 120.400 0.033 0.000 2.326 39 D HA 0.711 5.352 4.640 0.002 0.000 0.248 39 D C -0.287 176.037 176.300 0.040 0.000 1.001 39 D CA -0.212 53.826 54.000 0.063 0.000 0.961 39 D CB 2.853 43.773 40.800 0.199 0.000 1.183 39 D HN 0.598 nan 8.370 nan 0.000 0.502 40 I N -2.518 118.097 120.570 0.076 0.000 2.647 40 I HA 0.593 4.764 4.170 0.002 0.000 0.295 40 I C -1.071 175.105 176.117 0.099 0.000 1.078 40 I CA -0.971 60.406 61.300 0.128 0.000 1.048 40 I CB 2.042 40.186 38.000 0.239 0.000 1.239 40 I HN 0.133 nan 8.210 nan 0.000 0.421 41 I N 5.223 125.804 120.570 0.018 0.000 2.447 41 I HA 0.306 4.478 4.170 0.002 0.000 0.287 41 I C -1.433 174.400 176.117 -0.474 0.000 1.023 41 I CA -0.754 60.470 61.300 -0.126 0.000 1.083 41 I CB 1.900 39.839 38.000 -0.102 0.000 1.245 41 I HN 0.557 nan 8.210 nan 0.000 0.434 42 Y N 7.875 127.756 120.300 -0.699 0.000 2.353 42 Y HA 0.566 5.118 4.550 0.002 0.000 0.340 42 Y C -0.494 175.014 175.900 -0.654 0.000 0.972 42 Y CA -1.176 56.283 58.100 -1.067 0.000 1.157 42 Y CB 0.849 38.855 38.460 -0.757 0.000 1.157 42 Y HN 0.364 nan 8.280 nan 0.000 0.495 43 I N 6.589 126.563 120.570 -0.994 0.000 2.297 43 I HA 0.136 4.308 4.170 0.002 0.000 0.291 43 I C 0.866 176.469 176.117 -0.857 0.000 1.033 43 I CA -0.359 60.403 61.300 -0.897 0.000 1.253 43 I CB 0.910 38.319 38.000 -0.985 0.000 1.396 43 I HN 0.580 nan 8.210 nan 0.000 0.476 44 T N 3.997 118.130 114.554 -0.702 0.000 2.680 44 T HA 0.006 4.357 4.350 0.002 0.000 0.314 44 T C 1.456 175.998 174.700 -0.264 0.000 1.045 44 T CA -0.024 61.780 62.100 -0.493 0.000 1.025 44 T CB 0.460 69.194 68.868 -0.223 0.000 1.000 44 T HN 0.617 nan 8.240 nan 0.000 0.535 45 N N 1.436 120.003 118.700 -0.222 0.000 2.120 45 N HA -0.068 4.673 4.740 0.002 0.000 0.188 45 N C 1.470 176.918 175.510 -0.103 0.000 1.024 45 N CA 1.040 53.971 53.050 -0.199 0.000 0.852 45 N CB -0.290 38.058 38.487 -0.231 0.000 1.003 45 N HN 0.562 nan 8.380 nan 0.000 0.424 46 D N -0.050 120.308 120.400 -0.070 0.000 2.378 46 D HA -0.012 4.629 4.640 0.002 0.000 0.222 46 D C 0.753 177.054 176.300 0.001 0.000 0.980 46 D CA 0.928 54.912 54.000 -0.027 0.000 0.907 46 D CB -0.037 40.757 40.800 -0.010 0.000 0.899 46 D HN 0.438 nan 8.370 nan 0.000 0.527 47 G N 1.850 110.650 108.800 0.001 0.000 2.137 47 G HA2 -0.194 3.767 3.960 0.002 0.000 0.237 47 G HA3 -0.194 3.767 3.960 0.002 0.000 0.237 47 G C -0.464 174.562 174.900 0.210 0.000 1.002 47 G CA -0.234 44.926 45.100 0.100 0.000 0.702 47 G HN 0.198 nan 8.290 nan 0.000 0.515 48 D N 0.050 120.519 120.400 0.114 0.000 2.295 48 D HA 0.354 4.995 4.640 0.002 0.000 0.248 48 D C 0.142 176.556 176.300 0.191 0.000 1.154 48 D CA -0.038 54.054 54.000 0.154 0.000 0.857 48 D CB 0.606 41.450 40.800 0.072 0.000 1.117 48 D HN 0.217 nan 8.370 nan 0.000 0.468 49 W N 2.235 123.492 121.300 -0.072 0.000 2.335 49 W HA 0.267 4.928 4.660 0.002 0.000 0.306 49 W C 0.774 177.275 176.519 -0.031 0.000 1.216 49 W CA -0.570 56.733 57.345 -0.070 0.000 1.237 49 W CB 0.433 29.868 29.460 -0.041 0.000 1.243 49 W HN -0.020 nan 8.180 nan 0.000 0.493 50 R N 2.939 123.503 120.500 0.107 0.000 2.360 50 R HA 0.346 4.687 4.340 0.002 0.000 0.318 50 R C -0.327 176.029 176.300 0.093 0.000 0.950 50 R CA -0.960 55.205 56.100 0.109 0.000 0.837 50 R CB 1.853 32.228 30.300 0.125 0.000 1.165 50 R HN 0.274 nan 8.270 nan 0.000 0.458 51 K N 2.532 123.001 120.400 0.114 0.000 2.206 51 K HA 0.188 4.510 4.320 0.002 0.000 0.264 51 K C -1.078 175.581 176.600 0.099 0.000 0.967 51 K CA -0.522 55.832 56.287 0.112 0.000 0.844 51 K CB 1.668 34.253 32.500 0.143 0.000 1.099 51 K HN 0.496 nan 8.250 nan 0.000 0.441 52 Q N 3.724 123.580 119.800 0.094 0.000 2.333 52 Q HA 0.273 4.614 4.340 0.002 0.000 0.267 52 Q C -1.073 174.970 176.000 0.071 0.000 1.012 52 Q CA -0.848 55.001 55.803 0.077 0.000 0.824 52 Q CB 1.228 30.006 28.738 0.068 0.000 1.290 52 Q HN 0.572 nan 8.270 nan 0.000 0.449 53 N N 3.047 121.785 118.700 0.062 0.000 2.509 53 N HA 0.138 4.879 4.740 0.002 0.000 0.287 53 N C -0.725 174.781 175.510 -0.006 0.000 1.121 53 N CA -0.240 52.840 53.050 0.050 0.000 0.977 53 N CB 0.835 39.368 38.487 0.078 0.000 1.167 53 N HN 0.793 nan 8.380 nan 0.000 0.476 54 N N 1.063 119.703 118.700 -0.100 0.000 2.573 54 N HA -0.170 4.571 4.740 0.002 0.000 0.280 54 N C -1.283 174.164 175.510 -0.105 0.000 1.187 54 N CA 0.200 53.121 53.050 -0.215 0.000 0.717 54 N CB -0.848 37.584 38.487 -0.092 0.000 0.899 54 N HN 0.385 nan 8.380 nan 0.000 0.546 55 I N 1.439 121.947 120.570 -0.104 0.000 2.352 55 I HA 0.167 4.338 4.170 0.002 0.000 0.290 55 I C 1.844 177.929 176.117 -0.053 0.000 1.036 55 I CA 0.222 61.487 61.300 -0.057 0.000 1.336 55 I CB 0.638 38.607 38.000 -0.051 0.000 1.407 55 I HN 0.556 nan 8.210 nan 0.000 0.497 56 T N 3.979 118.516 114.554 -0.028 0.000 2.954 56 T HA 0.442 4.794 4.350 0.002 0.000 0.252 56 T C 0.494 175.190 174.700 -0.006 0.000 0.983 56 T CA 0.412 62.505 62.100 -0.011 0.000 0.941 56 T CB 0.267 69.136 68.868 0.002 0.000 1.141 56 T HN 0.618 nan 8.240 nan 0.000 0.500 57 A N 1.189 124.003 122.820 -0.011 0.000 2.330 57 A HA 0.738 5.060 4.320 0.002 0.000 0.329 57 A C -0.386 177.188 177.584 -0.016 0.000 1.135 57 A CA -0.715 51.316 52.037 -0.008 0.000 0.817 57 A CB 0.883 19.879 19.000 -0.006 0.000 1.269 57 A HN 0.385 nan 8.150 nan 0.000 0.469 58 E N 0.620 120.812 120.200 -0.013 0.000 2.384 58 E HA 0.156 4.507 4.350 0.002 0.000 0.266 58 E C -0.417 176.168 176.600 -0.025 0.000 1.012 58 E CA -0.025 56.364 56.400 -0.018 0.000 0.901 58 E CB 0.889 30.584 29.700 -0.009 0.000 0.967 58 E HN 0.544 nan 8.360 nan 0.000 0.435 59 I N 1.020 121.566 120.570 -0.040 0.000 2.322 59 I HA 0.069 4.240 4.170 0.002 0.000 0.292 59 I C 0.774 176.870 176.117 -0.035 0.000 1.060 59 I CA 0.081 61.353 61.300 -0.046 0.000 1.309 59 I CB 0.640 38.593 38.000 -0.077 0.000 1.415 59 I HN 0.269 nan 8.210 nan 0.000 0.492 60 K N 3.727 124.113 120.400 -0.023 0.000 2.228 60 K HA 0.066 4.387 4.320 0.002 0.000 0.202 60 K C 0.584 177.175 176.600 -0.014 0.000 1.051 60 K CA 0.749 57.027 56.287 -0.014 0.000 0.960 60 K CB -0.009 32.486 32.500 -0.009 0.000 0.743 60 K HN 0.701 nan 8.250 nan 0.000 0.458 61 S N -0.657 115.032 115.700 -0.019 0.000 2.548 61 S HA 0.144 4.615 4.470 0.002 0.000 0.276 61 S C 0.608 175.198 174.600 -0.017 0.000 1.129 61 S CA -0.657 57.534 58.200 -0.014 0.000 0.931 61 S CB 1.870 65.064 63.200 -0.009 0.000 1.068 61 S HN 0.029 nan 8.310 nan 0.000 0.480 62 T N 3.226 117.775 114.554 -0.007 0.000 2.760 62 T HA -0.134 4.217 4.350 0.002 0.000 0.269 62 T C 0.936 175.697 174.700 0.101 0.000 1.047 62 T CA 2.217 64.326 62.100 0.014 0.000 1.139 62 T CB -0.510 68.380 68.868 0.037 0.000 0.855 62 T HN 0.690 nan 8.240 nan 0.000 0.471 63 D N 0.990 121.425 120.400 0.059 0.000 2.144 63 D HA -0.076 4.565 4.640 0.002 0.000 0.199 63 D C 2.114 178.450 176.300 0.060 0.000 0.984 63 D CA 0.861 54.887 54.000 0.042 0.000 0.834 63 D CB -0.314 40.462 40.800 -0.039 0.000 0.955 63 D HN 0.573 nan 8.370 nan 0.000 0.465 64 E N 0.125 120.335 120.200 0.018 0.000 2.171 64 E HA -0.151 4.200 4.350 0.002 0.000 0.197 64 E C 1.898 178.487 176.600 -0.017 0.000 0.997 64 E CA 0.576 56.974 56.400 -0.003 0.000 0.810 64 E CB -0.052 29.635 29.700 -0.023 0.000 0.738 64 E HN 0.345 nan 8.360 nan 0.000 0.467 65 L N 0.218 121.417 121.223 -0.041 0.000 2.567 65 L HA 0.036 4.377 4.340 0.002 0.000 0.225 65 L C 0.742 177.422 176.870 -0.317 0.000 1.119 65 L CA -0.049 54.718 54.840 -0.122 0.000 0.871 65 L CB 0.029 41.933 42.059 -0.259 0.000 1.036 65 L HN 0.116 nan 8.230 nan 0.000 0.459 66 H N 2.349 121.229 119.070 -0.316 0.000 3.198 66 H HA 0.174 4.731 4.556 0.002 0.000 0.255 66 H C 0.192 175.355 175.328 -0.275 0.000 1.729 66 H CA -0.178 55.603 56.048 -0.444 0.000 1.495 66 H CB -0.187 29.494 29.762 -0.134 0.000 1.807 66 H HN 0.193 nan 8.280 nan 0.000 0.554 67 L N 1.401 122.443 121.223 -0.303 0.000 2.467 67 L HA -0.032 4.309 4.340 0.002 0.000 0.270 67 L C 1.339 178.286 176.870 0.128 0.000 1.205 67 L CA 0.352 55.191 54.840 -0.002 0.000 0.828 67 L CB 0.836 42.928 42.059 0.056 0.000 1.101 67 L HN 0.531 nan 8.230 nan 0.000 0.479 68 E N 0.472 120.735 120.200 0.104 0.000 2.192 68 E HA 0.078 4.429 4.350 0.002 0.000 0.196 68 E C -0.044 176.614 176.600 0.098 0.000 0.922 68 E CA -0.175 56.289 56.400 0.107 0.000 0.924 68 E CB 0.282 30.027 29.700 0.076 0.000 0.911 68 E HN 0.648 nan 8.360 nan 0.000 0.478 69 N N 0.952 119.700 118.700 0.079 0.000 2.408 69 N HA 0.327 5.068 4.740 0.002 0.000 0.260 69 N C 0.003 175.563 175.510 0.083 0.000 1.242 69 N CA 0.120 53.213 53.050 0.072 0.000 0.959 69 N CB 1.093 39.615 38.487 0.058 0.000 1.201 69 N HN 0.093 nan 8.380 nan 0.000 0.511 70 G N -0.759 108.088 108.800 0.078 0.000 2.731 70 G HA2 0.252 4.213 3.960 0.002 0.000 0.298 70 G HA3 0.252 4.213 3.960 0.002 0.000 0.298 70 G C -0.611 174.336 174.900 0.079 0.000 1.424 70 G CA -0.552 44.600 45.100 0.088 0.000 1.029 70 G HN 0.617 nan 8.290 nan 0.000 0.518 74 E N 0.666 120.857 120.200 -0.014 0.000 2.283 74 E HA 0.378 4.729 4.350 0.002 0.000 0.267 74 E C 1.037 177.578 176.600 -0.099 0.000 1.045 74 E CA -0.468 55.896 56.400 -0.061 0.000 0.884 74 E CB 1.524 31.183 29.700 -0.068 0.000 1.106 74 E HN 0.487 nan 8.360 nan 0.000 0.408 75 I N 0.925 121.354 120.570 -0.235 0.000 2.141 75 I HA -0.457 3.714 4.170 0.002 0.000 0.243 75 I C 2.278 178.266 176.117 -0.215 0.000 1.035 75 I CA 2.236 63.282 61.300 -0.424 0.000 1.302 75 I CB -0.789 36.738 38.000 -0.787 0.000 1.006 75 I HN 0.445 nan 8.210 nan 0.000 0.413 76 S N 0.438 116.048 115.700 -0.149 0.000 2.368 76 S HA -0.255 4.216 4.470 0.002 0.000 0.225 76 S C 1.828 176.428 174.600 0.000 0.000 1.030 76 S CA 1.217 59.382 58.200 -0.058 0.000 0.999 76 S CB -0.631 62.540 63.200 -0.049 0.000 0.844 76 S HN 0.546 nan 8.310 nan 0.000 0.459 77 Q N 1.045 120.842 119.800 -0.004 0.000 2.119 77 Q HA 0.121 4.462 4.340 0.002 0.000 0.201 77 Q C 2.273 178.313 176.000 0.067 0.000 0.972 77 Q CA 1.149 56.967 55.803 0.025 0.000 0.847 77 Q CB -0.538 28.208 28.738 0.014 0.000 0.903 77 Q HN 0.527 nan 8.270 nan 0.000 0.433 78 L N 0.043 121.319 121.223 0.089 0.000 2.079 78 L HA -0.197 4.144 4.340 0.002 0.000 0.210 78 L C 2.085 179.114 176.870 0.266 0.000 1.081 78 L CA 1.089 56.037 54.840 0.179 0.000 0.752 78 L CB -0.328 41.873 42.059 0.236 0.000 0.896 78 L HN 0.280 nan 8.230 nan 0.000 0.433 79 L N -1.011 120.353 121.223 0.236 0.000 2.354 79 L HA -0.033 4.309 4.340 0.002 0.000 0.212 79 L C 2.167 179.205 176.870 0.280 0.000 1.091 79 L CA 0.510 55.531 54.840 0.302 0.000 0.828 79 L CB -0.050 42.163 42.059 0.257 0.000 0.973 79 L HN 0.099 nan 8.230 nan 0.000 0.461 80 K N -0.176 120.313 120.400 0.149 0.000 2.418 80 K HA 0.099 4.420 4.320 0.002 0.000 0.195 80 K C -0.051 176.544 176.600 -0.007 0.000 1.035 80 K CA 0.465 56.800 56.287 0.079 0.000 1.003 80 K CB 0.371 32.902 32.500 0.051 0.000 0.793 80 K HN 0.193 nan 8.250 nan 0.000 0.494 81 E N 0.507 120.680 120.200 -0.045 0.000 2.275 81 E HA 0.114 4.465 4.350 0.002 0.000 0.270 81 E C -1.107 175.272 176.600 -0.368 0.000 0.882 81 E CA -0.438 55.854 56.400 -0.179 0.000 0.758 81 E CB 2.115 31.770 29.700 -0.075 0.000 1.195 81 E HN 0.073 nan 8.360 nan 0.000 0.419 82 S N 0.779 116.087 115.700 -0.653 0.000 2.645 82 S HA 0.112 4.583 4.470 0.002 0.000 0.266 82 S C 1.304 175.815 174.600 -0.147 0.000 1.258 82 S CA 0.010 57.815 58.200 -0.658 0.000 0.990 82 S CB 1.422 64.262 63.200 -0.600 0.000 0.967 82 S HN 0.548 nan 8.310 nan 0.000 0.556 83 S N 0.387 116.121 115.700 0.057 0.000 2.469 83 S HA -0.114 4.358 4.470 0.002 0.000 0.238 83 S C 1.659 176.302 174.600 0.072 0.000 0.998 83 S CA 0.905 59.183 58.200 0.129 0.000 0.957 83 S CB -1.110 62.238 63.200 0.247 0.000 0.764 83 S HN 1.126 nan 8.310 nan 0.000 0.514 84 S N 0.210 115.897 115.700 -0.023 0.000 2.603 84 S HA 0.441 4.912 4.470 0.002 0.000 0.220 84 S C 1.559 176.096 174.600 -0.104 0.000 0.967 84 S CA 0.412 58.521 58.200 -0.152 0.000 0.920 84 S CB -0.671 62.363 63.200 -0.275 0.000 0.773 84 S HN 1.448 nan 8.310 nan 0.000 0.529 85 G N 0.847 109.597 108.800 -0.083 0.000 2.176 85 G HA2 -0.275 3.687 3.960 0.002 0.000 0.253 85 G HA3 -0.275 3.687 3.960 0.002 0.000 0.253 85 G C -0.186 174.660 174.900 -0.091 0.000 0.979 85 G CA 0.317 45.373 45.100 -0.073 0.000 0.641 85 G HN 0.983 nan 8.290 nan 0.000 0.530 86 Q N -0.212 119.513 119.800 -0.125 0.000 2.458 86 Q HA 0.777 5.119 4.340 0.002 0.000 0.282 86 Q C -3.118 172.772 176.000 -0.183 0.000 1.106 86 Q CA -2.380 53.352 55.803 -0.118 0.000 0.814 86 Q CB 2.580 31.265 28.738 -0.088 0.000 1.425 86 Q HN 0.131 nan 8.270 nan 0.000 0.437 87 P HA -0.007 nan 4.420 nan 0.000 0.270 87 P C -1.171 176.027 177.300 -0.172 0.000 1.223 87 P CA 0.085 63.090 63.100 -0.159 0.000 0.785 87 P CB 0.180 31.849 31.700 -0.052 0.000 0.923 88 Y N 0.309 120.594 120.300 -0.025 0.000 2.480 88 Y HA -0.044 4.507 4.550 0.002 0.000 0.338 88 Y C 1.944 177.811 175.900 -0.054 0.000 1.220 88 Y CA 0.549 58.631 58.100 -0.031 0.000 1.430 88 Y CB 0.172 38.595 38.460 -0.062 0.000 1.311 88 Y HN 0.439 nan 8.280 nan 0.000 0.575 89 D N 1.512 122.010 120.400 0.163 0.000 2.162 89 D HA 0.089 4.730 4.640 0.002 0.000 0.203 89 D C 0.028 176.332 176.300 0.005 0.000 0.967 89 D CA 1.043 55.089 54.000 0.077 0.000 0.840 89 D CB 0.322 41.195 40.800 0.121 0.000 0.972 89 D HN 0.492 nan 8.370 nan 0.000 0.482 90 A N 0.320 123.143 122.820 0.005 0.000 2.540 90 A HA 0.467 4.788 4.320 0.002 0.000 0.297 90 A C -1.167 176.296 177.584 -0.202 0.000 1.056 90 A CA -0.582 51.380 52.037 -0.125 0.000 0.700 90 A CB 1.680 20.582 19.000 -0.163 0.000 1.280 90 A HN -0.094 nan 8.150 nan 0.000 0.398 91 V N 2.085 121.822 119.914 -0.295 0.000 2.435 91 V HA 0.522 4.643 4.120 0.002 0.000 0.290 91 V C -0.994 174.976 176.094 -0.206 0.000 1.030 91 V CA -0.300 61.769 62.300 -0.384 0.000 0.881 91 V CB 1.313 32.744 31.823 -0.654 0.000 0.983 91 V HN 0.754 nan 8.190 nan 0.000 0.445 92 F N 8.453 128.257 119.950 -0.243 0.000 2.325 92 F HA 0.586 5.114 4.527 0.002 0.000 0.369 92 F C -2.307 173.432 175.800 -0.102 0.000 1.095 92 F CA -3.367 54.529 58.000 -0.173 0.000 1.082 92 F CB 1.624 40.496 39.000 -0.212 0.000 1.289 92 F HN 0.312 nan 8.300 nan 0.000 0.462 93 P HA 0.232 nan 4.420 nan 0.000 0.281 93 P C -0.337 177.057 177.300 0.158 0.000 1.252 93 P CA -0.010 63.223 63.100 0.221 0.000 0.778 93 P CB 1.325 33.186 31.700 0.268 0.000 0.895 94 L N 4.443 125.702 121.223 0.060 0.000 3.209 94 L HA 0.386 4.727 4.340 0.002 0.000 0.279 94 L C 0.266 177.117 176.870 -0.032 0.000 1.301 94 L CA -0.216 54.616 54.840 -0.013 0.000 1.004 94 L CB -0.164 41.856 42.059 -0.065 0.000 1.402 94 L HN 0.311 nan 8.230 nan 0.000 0.577 95 L N -4.237 116.956 121.223 -0.051 0.000 2.424 95 L HA 0.656 4.998 4.340 0.002 0.000 0.258 95 L C -0.847 175.977 176.870 -0.077 0.000 0.995 95 L CA -0.930 53.863 54.840 -0.078 0.000 0.821 95 L CB 1.882 43.904 42.059 -0.062 0.000 1.383 95 L HN -0.067 nan 8.230 nan 0.000 0.410 96 H N 1.316 120.379 119.070 -0.012 0.000 2.722 96 H HA 0.336 4.893 4.556 0.002 0.000 0.328 96 H C 0.179 175.478 175.328 -0.048 0.000 1.067 96 H CA 0.165 56.196 56.048 -0.028 0.000 1.447 96 H CB 1.786 31.537 29.762 -0.018 0.000 1.469 96 H HN 0.901 nan 8.280 nan 0.000 0.544 97 G N 5.725 114.562 108.800 0.062 0.000 2.356 97 G HA2 0.210 4.171 3.960 0.002 0.000 0.300 97 G HA3 0.210 4.171 3.960 0.002 0.000 0.300 97 G C -2.271 172.623 174.900 -0.011 0.000 1.107 97 G CA -0.897 44.195 45.100 -0.014 0.000 0.960 97 G HN 0.379 nan 8.290 nan 0.000 0.418 102 D N -1.086 119.252 120.400 -0.103 0.000 2.342 102 D HA 0.549 5.190 4.640 0.002 0.000 0.243 102 D C 0.372 176.632 176.300 -0.067 0.000 1.019 102 D CA 0.942 54.904 54.000 -0.064 0.000 0.864 102 D CB 1.860 42.620 40.800 -0.066 0.000 1.315 102 D HN 0.536 nan 8.370 nan 0.000 0.468 103 G N 0.613 109.372 108.800 -0.069 0.000 2.234 103 G HA2 -0.350 3.611 3.960 0.002 0.000 0.235 103 G HA3 -0.350 3.611 3.960 0.002 0.000 0.235 103 G C 1.281 176.109 174.900 -0.120 0.000 0.997 103 G CA 0.832 45.882 45.100 -0.084 0.000 0.623 103 G HN 0.615 nan 8.290 nan 0.000 0.514 104 T N -0.716 113.766 114.554 -0.121 0.000 2.770 104 T HA 0.205 4.556 4.350 0.002 0.000 0.263 104 T C 2.345 176.911 174.700 -0.223 0.000 1.039 104 T CA 1.452 63.471 62.100 -0.135 0.000 1.142 104 T CB -0.111 68.701 68.868 -0.094 0.000 0.868 104 T HN 0.569 nan 8.240 nan 0.000 0.435 105 I N 1.117 121.517 120.570 -0.283 0.000 2.286 105 I HA -0.213 3.958 4.170 0.002 0.000 0.248 105 I C 2.582 178.165 176.117 -0.891 0.000 1.115 105 I CA 1.430 62.414 61.300 -0.526 0.000 1.392 105 I CB -0.144 37.565 38.000 -0.485 0.000 1.065 105 I HN 0.197 nan 8.210 nan 0.000 0.418 106 Q N 0.570 119.995 119.800 -0.626 0.000 2.135 106 Q HA -0.148 4.193 4.340 0.002 0.000 0.204 106 Q C 2.137 177.883 176.000 -0.425 0.000 0.981 106 Q CA 1.805 57.210 55.803 -0.663 0.000 0.856 106 Q CB -0.912 27.592 28.738 -0.390 0.000 0.902 106 Q HN 0.631 nan 8.270 nan 0.000 0.425 107 G N 0.667 109.308 108.800 -0.265 0.000 2.446 107 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 107 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 107 G C 1.368 176.187 174.900 -0.135 0.000 1.168 107 G CA 0.988 46.003 45.100 -0.142 0.000 0.771 107 G HN 0.363 nan 8.290 nan 0.000 0.551 108 L N -0.417 120.671 121.223 -0.226 0.000 2.017 108 L HA 0.076 4.418 4.340 0.002 0.000 0.208 108 L C 2.525 179.379 176.870 -0.025 0.000 1.073 108 L CA 1.681 56.427 54.840 -0.158 0.000 0.745 108 L CB -0.632 41.295 42.059 -0.219 0.000 0.894 108 L HN 0.138 nan 8.230 nan 0.000 0.432 109 F N 0.656 120.548 119.950 -0.097 0.000 2.126 109 F HA -0.165 4.364 4.527 0.003 0.000 0.299 109 F C 2.599 178.426 175.800 0.046 0.000 1.096 109 F CA 1.334 59.299 58.000 -0.059 0.000 1.255 109 F CB -1.205 37.659 39.000 -0.227 0.000 0.997 109 F HN 0.231 nan 8.300 nan 0.000 0.479 110 E N 0.165 120.489 120.200 0.208 0.000 2.072 110 E HA -0.135 4.216 4.350 0.002 0.000 0.191 110 E C 2.538 179.230 176.600 0.152 0.000 0.985 110 E CA 1.349 57.882 56.400 0.222 0.000 0.801 110 E CB -0.695 29.107 29.700 0.170 0.000 0.750 110 E HN 0.243 nan 8.360 nan 0.000 0.452 111 V N 1.810 121.777 119.914 0.089 0.000 2.332 111 V HA -0.233 3.888 4.120 0.002 0.000 0.248 111 V C 2.384 178.529 176.094 0.087 0.000 1.055 111 V CA 1.427 63.767 62.300 0.065 0.000 1.038 111 V CB -0.458 31.379 31.823 0.024 0.000 0.651 111 V HN 0.225 nan 8.190 nan 0.000 0.450 112 L N -0.376 120.916 121.223 0.114 0.000 2.552 112 L HA 0.050 4.391 4.340 0.002 0.000 0.227 112 L C 1.016 177.972 176.870 0.143 0.000 1.146 112 L CA 0.655 55.566 54.840 0.118 0.000 0.858 112 L CB -0.497 41.642 42.059 0.134 0.000 0.969 112 L HN 0.396 nan 8.230 nan 0.000 0.451 113 D N 0.174 120.686 120.400 0.187 0.000 2.746 113 D HA -0.154 4.487 4.640 0.002 0.000 0.236 113 D C -0.599 175.816 176.300 0.191 0.000 1.129 113 D CA 0.266 54.413 54.000 0.245 0.000 0.691 113 D CB -0.856 40.073 40.800 0.215 0.000 1.077 113 D HN -0.066 nan 8.370 nan 0.000 0.432 114 V N 1.726 121.731 119.914 0.151 0.000 2.427 114 V HA 0.517 4.638 4.120 0.002 0.000 0.286 114 V C -1.706 174.330 176.094 -0.096 0.000 1.034 114 V CA -1.254 61.046 62.300 -0.001 0.000 0.893 114 V CB 1.905 33.753 31.823 0.042 0.000 0.982 114 V HN 0.101 nan 8.190 nan 0.000 0.452 115 P HA 0.300 nan 4.420 nan 0.000 0.275 115 P C -1.579 175.599 177.300 -0.204 0.000 1.227 115 P CA 0.032 62.889 63.100 -0.406 0.000 0.781 115 P CB 0.434 31.830 31.700 -0.506 0.000 0.906 116 Y N -0.390 119.787 120.300 -0.206 0.000 2.534 116 Y HA 0.581 5.132 4.550 0.002 0.000 0.345 116 Y C -0.800 174.978 175.900 -0.203 0.000 1.031 116 Y CA -1.762 56.188 58.100 -0.249 0.000 1.022 116 Y CB 0.532 38.896 38.460 -0.160 0.000 1.292 116 Y HN 0.023 nan 8.280 nan 0.000 0.459 117 V N 3.866 123.663 119.914 -0.195 0.000 2.637 117 V HA 0.565 4.686 4.120 0.002 0.000 0.296 117 V C 0.903 176.897 176.094 -0.167 0.000 1.046 117 V CA 1.079 63.145 62.300 -0.391 0.000 1.066 117 V CB 0.220 31.449 31.823 -0.989 0.000 0.968 117 V HN 1.438 nan 8.190 nan 0.000 0.483 118 G N 5.045 113.724 108.800 -0.203 0.000 2.508 118 G HA2 -0.196 3.765 3.960 0.002 0.000 0.220 118 G HA3 -0.196 3.765 3.960 0.002 0.000 0.220 118 G C -0.214 174.693 174.900 0.011 0.000 1.287 118 G CA -0.286 44.757 45.100 -0.095 0.000 0.916 118 G HN 0.679 nan 8.290 nan 0.000 0.574 119 N N 1.225 119.952 118.700 0.046 0.000 2.482 119 N HA 0.458 5.199 4.740 0.002 0.000 0.260 119 N C 0.933 176.557 175.510 0.191 0.000 1.236 119 N CA 0.746 53.825 53.050 0.048 0.000 0.938 119 N CB 0.978 39.460 38.487 -0.007 0.000 1.128 119 N HN 1.016 nan 8.380 nan 0.000 0.448 120 G N -0.370 108.514 108.800 0.140 0.000 2.525 120 G HA2 0.273 4.234 3.960 0.002 0.000 0.287 120 G HA3 0.273 4.234 3.960 0.002 0.000 0.287 120 G C 1.238 176.198 174.900 0.101 0.000 1.350 120 G CA -0.532 44.708 45.100 0.232 0.000 1.039 120 G HN 0.284 nan 8.290 nan 0.000 0.513 121 V N -0.181 119.780 119.914 0.080 0.000 2.255 121 V HA -0.159 3.962 4.120 0.002 0.000 0.247 121 V C 2.774 178.860 176.094 -0.013 0.000 1.051 121 V CA 1.948 64.252 62.300 0.007 0.000 1.018 121 V CB -0.721 31.104 31.823 0.003 0.000 0.641 121 V HN 0.466 nan 8.190 nan 0.000 0.445 122 L N -0.022 121.195 121.223 -0.010 0.000 2.056 122 L HA -0.103 4.238 4.340 0.002 0.000 0.207 122 L C 2.612 179.452 176.870 -0.050 0.000 1.078 122 L CA 2.427 57.248 54.840 -0.031 0.000 0.749 122 L CB -0.764 41.277 42.059 -0.029 0.000 0.901 122 L HN 0.357 nan 8.230 nan 0.000 0.433 123 S N -1.035 114.635 115.700 -0.050 0.000 2.371 123 S HA -0.073 4.398 4.470 0.002 0.000 0.224 123 S C 2.158 176.717 174.600 -0.069 0.000 1.029 123 S CA 0.984 59.137 58.200 -0.078 0.000 0.978 123 S CB -0.368 62.767 63.200 -0.108 0.000 0.833 123 S HN 0.602 nan 8.310 nan 0.000 0.466 124 A N 1.555 124.350 122.820 -0.042 0.000 1.883 124 A HA 0.141 4.463 4.320 0.002 0.000 0.217 124 A C 2.482 180.031 177.584 -0.059 0.000 1.186 124 A CA 2.001 54.016 52.037 -0.037 0.000 0.624 124 A CB -1.465 17.525 19.000 -0.017 0.000 0.822 124 A HN 0.784 nan 8.150 nan 0.000 0.444 125 A N -0.934 121.849 122.820 -0.061 0.000 1.930 125 A HA -0.016 4.305 4.320 0.002 0.000 0.217 125 A C 2.427 179.960 177.584 -0.084 0.000 1.175 125 A CA 1.916 53.911 52.037 -0.071 0.000 0.627 125 A CB -0.818 18.145 19.000 -0.061 0.000 0.815 125 A HN 0.440 nan 8.150 nan 0.000 0.443 126 S N -0.328 115.319 115.700 -0.089 0.000 2.370 126 S HA -0.124 4.347 4.470 0.002 0.000 0.226 126 S C 2.248 176.761 174.600 -0.145 0.000 1.033 126 S CA 1.548 59.679 58.200 -0.115 0.000 1.011 126 S CB -0.262 62.867 63.200 -0.117 0.000 0.852 126 S HN 0.587 nan 8.310 nan 0.000 0.457 127 S N 0.260 115.885 115.700 -0.125 0.000 2.461 127 S HA 0.137 4.608 4.470 0.002 0.000 0.228 127 S C 1.620 176.146 174.600 -0.123 0.000 1.005 127 S CA 0.523 58.647 58.200 -0.127 0.000 0.942 127 S CB -0.145 63.009 63.200 -0.078 0.000 0.776 127 S HN 0.307 nan 8.310 nan 0.000 0.514 128 M N 1.361 120.891 119.600 -0.117 0.000 2.506 128 M HA 0.185 4.667 4.480 0.002 0.000 0.260 128 M C 0.006 176.234 176.300 -0.121 0.000 1.104 128 M CA 0.536 55.761 55.300 -0.125 0.000 1.112 128 M CB 0.204 32.727 32.600 -0.129 0.000 1.401 128 M HN -0.085 nan 8.290 nan 0.000 0.473 129 D N 0.183 120.509 120.400 -0.122 0.000 2.412 129 D HA 0.112 4.754 4.640 0.002 0.000 0.224 129 D C 0.397 176.607 176.300 -0.150 0.000 1.093 129 D CA 0.004 53.934 54.000 -0.116 0.000 0.850 129 D CB 0.882 41.624 40.800 -0.096 0.000 1.046 129 D HN -0.076 nan 8.370 nan 0.000 0.507 130 K N 3.010 123.320 120.400 -0.151 0.000 2.147 130 K HA -0.113 4.208 4.320 0.002 0.000 0.205 130 K C 1.594 178.058 176.600 -0.226 0.000 1.049 130 K CA 0.347 56.517 56.287 -0.194 0.000 0.936 130 K CB -0.206 32.191 32.500 -0.173 0.000 0.722 130 K HN 0.383 nan 8.250 nan 0.000 0.446 131 L N 0.684 121.809 121.223 -0.162 0.000 2.027 131 L HA -0.090 4.251 4.340 0.002 0.000 0.206 131 L C 2.045 178.844 176.870 -0.118 0.000 1.074 131 L CA 1.368 56.135 54.840 -0.123 0.000 0.745 131 L CB -0.642 41.391 42.059 -0.044 0.000 0.898 131 L HN -0.128 nan 8.230 nan 0.000 0.433 132 V N -0.182 119.660 119.914 -0.121 0.000 2.287 132 V HA -0.371 3.750 4.120 0.002 0.000 0.248 132 V C 2.671 178.635 176.094 -0.216 0.000 1.053 132 V CA 2.228 64.453 62.300 -0.126 0.000 1.027 132 V CB -0.643 31.115 31.823 -0.109 0.000 0.646 132 V HN 0.607 nan 8.190 nan 0.000 0.447 133 M N -0.121 119.292 119.600 -0.313 0.000 2.082 133 M HA -0.287 4.194 4.480 0.002 0.000 0.258 133 M C 2.309 178.153 176.300 -0.759 0.000 1.069 133 M CA 2.090 57.045 55.300 -0.576 0.000 1.102 133 M CB -0.308 31.950 32.600 -0.570 0.000 1.336 133 M HN 0.229 nan 8.290 nan 0.000 0.404 134 K N -0.228 119.885 120.400 -0.479 0.000 2.147 134 K HA -0.195 4.126 4.320 0.002 0.000 0.205 134 K C 1.955 178.521 176.600 -0.057 0.000 1.049 134 K CA 1.758 57.868 56.287 -0.295 0.000 0.936 134 K CB -0.164 32.042 32.500 -0.491 0.000 0.722 134 K HN 0.616 nan 8.250 nan 0.000 0.446 135 Q N 0.425 120.196 119.800 -0.049 0.000 2.123 135 Q HA -0.031 4.310 4.340 0.002 0.000 0.199 135 Q C 2.127 178.160 176.000 0.056 0.000 0.966 135 Q CA 0.856 56.693 55.803 0.056 0.000 0.845 135 Q CB 0.018 28.780 28.738 0.040 0.000 0.907 135 Q HN 0.286 nan 8.270 nan 0.000 0.439 136 L N -0.451 120.744 121.223 -0.047 0.000 2.093 136 L HA -0.109 4.232 4.340 0.002 0.000 0.208 136 L C 2.164 179.147 176.870 0.188 0.000 1.085 136 L CA 1.157 56.007 54.840 0.017 0.000 0.755 136 L CB -0.432 41.575 42.059 -0.087 0.000 0.904 136 L HN 0.232 nan 8.230 nan 0.000 0.435 137 F N 0.333 120.318 119.950 0.058 0.000 2.146 137 F HA -0.220 4.309 4.527 0.003 0.000 0.298 137 F C 2.704 178.563 175.800 0.098 0.000 1.096 137 F CA 0.865 58.903 58.000 0.062 0.000 1.275 137 F CB -0.097 38.919 39.000 0.026 0.000 1.008 137 F HN 0.157 nan 8.300 nan 0.000 0.480 138 E N 0.254 120.634 120.200 0.301 0.000 2.038 138 E HA -0.338 4.013 4.350 0.002 0.000 0.195 138 E C 1.986 178.702 176.600 0.193 0.000 1.000 138 E CA 1.739 58.279 56.400 0.233 0.000 0.803 138 E CB -0.284 29.552 29.700 0.226 0.000 0.750 138 E HN 0.458 nan 8.360 nan 0.000 0.448 139 H N -0.151 118.989 119.070 0.117 0.000 2.387 139 H HA -0.101 4.457 4.556 0.003 0.000 0.299 139 H C 2.044 177.427 175.328 0.092 0.000 1.099 139 H CA 2.093 58.195 56.048 0.090 0.000 1.315 139 H CB 0.049 29.854 29.762 0.071 0.000 1.380 139 H HN -0.036 nan 8.280 nan 0.000 0.513 140 R N -0.397 120.210 120.500 0.179 0.000 2.276 140 R HA 0.073 4.414 4.340 0.002 0.000 0.203 140 R C 1.125 177.457 176.300 0.052 0.000 1.017 140 R CA 0.936 57.104 56.100 0.113 0.000 1.010 140 R CB 0.086 30.499 30.300 0.189 0.000 0.900 140 R HN 0.575 nan 8.270 nan 0.000 0.469 141 G N -0.624 108.213 108.800 0.061 0.000 2.141 141 G HA2 -0.230 3.731 3.960 0.002 0.000 0.231 141 G HA3 -0.230 3.731 3.960 0.002 0.000 0.231 141 G C -0.194 174.744 174.900 0.064 0.000 0.984 141 G CA 0.028 45.155 45.100 0.045 0.000 0.660 141 G HN 0.198 nan 8.290 nan 0.000 0.525 142 L N 2.075 123.348 121.223 0.085 0.000 2.395 142 L HA 0.439 4.780 4.340 0.002 0.000 0.269 142 L C -1.250 175.681 176.870 0.101 0.000 1.133 142 L CA -1.929 52.946 54.840 0.058 0.000 0.812 142 L CB 0.805 42.846 42.059 -0.030 0.000 1.125 142 L HN 0.004 nan 8.230 nan 0.000 0.452 143 P HA 0.186 nan 4.420 nan 0.000 0.280 143 P C -1.486 175.985 177.300 0.286 0.000 1.244 143 P CA -0.406 62.797 63.100 0.172 0.000 0.784 143 P CB 1.124 32.871 31.700 0.078 0.000 0.913 144 Q N 1.165 121.182 119.800 0.363 0.000 2.456 144 Q HA 0.468 4.809 4.340 0.002 0.000 0.283 144 Q C -0.350 175.814 176.000 0.275 0.000 1.084 144 Q CA -1.179 54.832 55.803 0.347 0.000 0.801 144 Q CB 2.067 30.967 28.738 0.271 0.000 1.434 144 Q HN 0.359 nan 8.270 nan 0.000 0.419 145 L N 2.228 123.473 121.223 0.037 0.000 2.461 145 L HA 0.204 4.545 4.340 0.002 0.000 0.272 145 L C -2.014 174.913 176.870 0.095 0.000 1.197 145 L CA -1.562 53.192 54.840 -0.143 0.000 0.836 145 L CB -0.071 41.865 42.059 -0.205 0.000 1.105 145 L HN 0.301 nan 8.230 nan 0.000 0.477 146 P HA 0.012 nan 4.420 nan 0.000 0.265 146 P C -1.462 175.944 177.300 0.176 0.000 1.187 146 P CA 0.447 63.601 63.100 0.090 0.000 0.766 146 P CB 0.236 31.948 31.700 0.020 0.000 0.820 147 Y N 0.563 120.874 120.300 0.019 0.000 2.638 147 Y HA 0.766 5.317 4.550 0.001 0.000 0.335 147 Y C -1.623 174.302 175.900 0.042 0.000 1.155 147 Y CA -1.410 56.703 58.100 0.022 0.000 1.046 147 Y CB 0.854 39.327 38.460 0.022 0.000 1.303 147 Y HN 0.169 nan 8.280 nan 0.000 0.460 148 I N 2.307 122.928 120.570 0.085 0.000 2.828 148 I HA 0.710 4.881 4.170 0.002 0.000 0.302 148 I C -0.867 175.388 176.117 0.230 0.000 1.101 148 I CA -0.821 60.512 61.300 0.055 0.000 1.031 148 I CB 2.618 40.711 38.000 0.154 0.000 1.231 148 I HN 0.886 nan 8.210 nan 0.000 0.427 149 S N 3.920 119.743 115.700 0.205 0.000 2.588 149 S HA 0.897 5.368 4.470 0.002 0.000 0.275 149 S C -0.979 173.722 174.600 0.168 0.000 1.130 149 S CA -0.655 57.582 58.200 0.063 0.000 0.855 149 S CB 2.282 65.561 63.200 0.131 0.000 1.116 149 S HN 0.552 nan 8.310 nan 0.000 0.472 150 F N -1.542 118.507 119.950 0.166 0.000 2.741 150 F HA 0.662 5.189 4.527 0.000 0.000 0.311 150 F C -1.777 174.170 175.800 0.245 0.000 1.149 150 F CA -1.573 56.548 58.000 0.202 0.000 0.930 150 F CB 0.530 39.683 39.000 0.255 0.000 1.312 150 F HN 0.580 nan 8.300 nan 0.000 0.450 151 L N 2.523 123.999 121.223 0.421 0.000 2.399 151 L HA 0.499 4.841 4.340 0.002 0.000 0.266 151 L C 1.855 178.959 176.870 0.389 0.000 1.114 151 L CA -0.723 54.308 54.840 0.318 0.000 0.804 151 L CB 1.181 43.353 42.059 0.188 0.000 1.146 151 L HN 0.858 nan 8.230 nan 0.000 0.451 152 R N 0.889 121.413 120.500 0.039 0.000 2.112 152 R HA -0.243 4.098 4.340 0.002 0.000 0.242 152 R C 2.298 178.521 176.300 -0.128 0.000 1.137 152 R CA 2.332 58.108 56.100 -0.541 0.000 0.944 152 R CB -0.267 29.524 30.300 -0.848 0.000 0.857 152 R HN 0.937 nan 8.270 nan 0.000 0.435 153 S N 0.205 115.878 115.700 -0.046 0.000 2.372 153 S HA -0.229 4.242 4.470 0.002 0.000 0.227 153 S C 1.749 176.362 174.600 0.022 0.000 1.044 153 S CA 1.747 59.937 58.200 -0.018 0.000 1.050 153 S CB -0.446 62.759 63.200 0.008 0.000 0.901 153 S HN 0.501 nan 8.310 nan 0.000 0.447 154 E N -0.007 120.283 120.200 0.149 0.000 2.051 154 E HA -0.128 4.223 4.350 0.002 0.000 0.192 154 E C 1.941 178.645 176.600 0.174 0.000 0.991 154 E CA 1.415 57.961 56.400 0.244 0.000 0.799 154 E CB -0.345 29.575 29.700 0.366 0.000 0.748 154 E HN 0.692 nan 8.360 nan 0.000 0.449 155 Y N 1.831 122.183 120.300 0.086 0.000 2.224 155 Y HA -0.192 4.358 4.550 0.001 0.000 0.289 155 Y C 1.742 177.608 175.900 -0.057 0.000 1.146 155 Y CA 1.588 59.684 58.100 -0.007 0.000 1.182 155 Y CB 0.119 38.714 38.460 0.226 0.000 0.983 155 Y HN 0.027 nan 8.280 nan 0.000 0.524 156 E N -0.455 119.718 120.200 -0.044 0.000 2.204 156 E HA -0.177 4.174 4.350 0.002 0.000 0.194 156 E C 1.799 178.241 176.600 -0.263 0.000 0.989 156 E CA 1.328 57.644 56.400 -0.139 0.000 0.824 156 E CB 0.002 29.639 29.700 -0.106 0.000 0.756 156 E HN 0.500 nan 8.360 nan 0.000 0.477 157 K N -0.661 119.501 120.400 -0.396 0.000 2.313 157 K HA 0.080 4.401 4.320 0.002 0.000 0.197 157 K C 0.389 176.532 176.600 -0.761 0.000 1.061 157 K CA 0.404 56.278 56.287 -0.687 0.000 0.980 157 K CB 0.559 32.417 32.500 -1.070 0.000 0.888 157 K HN 0.126 nan 8.250 nan 0.000 0.502 158 Y N 0.949 121.168 120.300 -0.135 0.000 2.699 158 Y HA 0.183 4.733 4.550 -0.001 0.000 0.282 158 Y C 1.455 177.221 175.900 -0.224 0.000 1.058 158 Y CA -0.590 57.432 58.100 -0.129 0.000 1.194 158 Y CB 0.439 38.857 38.460 -0.070 0.000 1.193 158 Y HN 0.083 nan 8.280 nan 0.000 0.562 159 E N 0.796 120.813 120.200 -0.304 0.000 2.012 159 E HA -0.333 4.018 4.350 0.002 0.000 0.197 159 E C 1.743 178.221 176.600 -0.203 0.000 1.007 159 E CA 2.150 58.207 56.400 -0.572 0.000 0.816 159 E CB -0.111 29.159 29.700 -0.716 0.000 0.762 159 E HN 0.725 nan 8.360 nan 0.000 0.451 160 H N 0.106 119.081 119.070 -0.158 0.000 2.319 160 H HA -0.134 4.423 4.556 0.002 0.000 0.297 160 H C 1.826 177.134 175.328 -0.033 0.000 1.097 160 H CA 2.560 58.567 56.048 -0.068 0.000 1.285 160 H CB -0.093 29.642 29.762 -0.045 0.000 1.368 160 H HN 0.275 nan 8.280 nan 0.000 0.495 161 N N -0.132 118.669 118.700 0.168 0.000 2.166 161 N HA -0.120 4.622 4.740 0.002 0.000 0.186 161 N C 1.769 177.289 175.510 0.017 0.000 1.019 161 N CA 1.673 54.783 53.050 0.101 0.000 0.856 161 N CB -0.073 38.465 38.487 0.085 0.000 0.993 161 N HN 0.402 nan 8.380 nan 0.000 0.426 162 I N 0.224 120.780 120.570 -0.024 0.000 2.406 162 I HA -0.130 4.041 4.170 0.002 0.000 0.249 162 I C 1.800 177.901 176.117 -0.027 0.000 1.122 162 I CA 0.745 62.007 61.300 -0.064 0.000 1.431 162 I CB -0.059 37.801 38.000 -0.233 0.000 1.087 162 I HN 0.132 nan 8.210 nan 0.000 0.424 163 L N 0.531 121.736 121.223 -0.031 0.000 2.156 163 L HA -0.183 4.158 4.340 0.002 0.000 0.208 163 L C 2.615 179.472 176.870 -0.023 0.000 1.095 163 L CA 1.047 55.889 54.840 0.003 0.000 0.770 163 L CB -0.569 41.483 42.059 -0.012 0.000 0.914 163 L HN 0.250 nan 8.230 nan 0.000 0.439 164 K N 0.986 121.340 120.400 -0.077 0.000 2.026 164 K HA -0.206 4.115 4.320 0.002 0.000 0.208 164 K C 2.167 178.767 176.600 0.000 0.000 1.048 164 K CA 1.395 57.653 56.287 -0.048 0.000 0.929 164 K CB -0.199 32.277 32.500 -0.039 0.000 0.713 164 K HN 0.255 nan 8.250 nan 0.000 0.439 165 L N 1.039 122.266 121.223 0.006 0.000 2.051 165 L HA -0.237 4.104 4.340 0.002 0.000 0.214 165 L C 2.418 179.299 176.870 0.017 0.000 1.076 165 L CA 1.304 56.152 54.840 0.014 0.000 0.758 165 L CB -0.279 41.793 42.059 0.021 0.000 0.890 165 L HN 0.072 nan 8.230 nan 0.000 0.433 166 V N -0.342 119.589 119.914 0.028 0.000 2.515 166 V HA -0.251 3.870 4.120 0.002 0.000 0.250 166 V C 2.200 178.289 176.094 -0.009 0.000 1.058 166 V CA 1.787 64.092 62.300 0.009 0.000 1.064 166 V CB -0.655 31.188 31.823 0.034 0.000 0.675 166 V HN 0.509 nan 8.190 nan 0.000 0.461 167 N N 0.450 119.179 118.700 0.048 0.000 2.207 167 N HA -0.129 4.612 4.740 0.002 0.000 0.182 167 N C 1.470 177.010 175.510 0.050 0.000 1.020 167 N CA 1.463 54.565 53.050 0.088 0.000 0.858 167 N CB -0.147 38.394 38.487 0.090 0.000 0.991 167 N HN 0.430 nan 8.380 nan 0.000 0.427 168 D N -0.108 120.309 120.400 0.028 0.000 2.234 168 D HA -0.043 4.598 4.640 0.002 0.000 0.205 168 D C 1.321 177.628 176.300 0.012 0.000 0.962 168 D CA 0.836 54.849 54.000 0.021 0.000 0.855 168 D CB 0.229 41.038 40.800 0.016 0.000 0.951 168 D HN 0.215 nan 8.370 nan 0.000 0.500 169 K N -0.350 120.050 120.400 0.001 0.000 2.365 169 K HA 0.270 4.592 4.320 0.002 0.000 0.195 169 K C 0.866 177.454 176.600 -0.020 0.000 1.079 169 K CA 0.114 56.396 56.287 -0.009 0.000 0.979 169 K CB 1.144 33.634 32.500 -0.017 0.000 0.929 169 K HN 0.131 nan 8.250 nan 0.000 0.523 170 L N 1.217 122.414 121.223 -0.042 0.000 2.333 170 L HA 0.400 4.741 4.340 0.002 0.000 0.269 170 L C -0.733 176.084 176.870 -0.089 0.000 1.010 170 L CA -0.966 53.827 54.840 -0.078 0.000 0.818 170 L CB 1.667 43.642 42.059 -0.140 0.000 1.306 170 L HN -0.087 nan 8.230 nan 0.000 0.430 171 N N 0.032 118.687 118.700 -0.075 0.000 2.421 171 N HA 0.398 5.139 4.740 0.002 0.000 0.285 171 N C -1.188 174.273 175.510 -0.083 0.000 1.027 171 N CA -0.552 52.482 53.050 -0.027 0.000 0.918 171 N CB 1.083 39.581 38.487 0.019 0.000 1.152 171 N HN 0.297 nan 8.380 nan 0.000 0.485 172 Y N 1.785 122.084 120.300 -0.002 0.000 2.550 172 Y HA 0.113 4.664 4.550 0.002 0.000 0.343 172 Y C -1.317 174.570 175.900 -0.021 0.000 1.245 172 Y CA -0.980 57.108 58.100 -0.020 0.000 1.462 172 Y CB 0.049 38.493 38.460 -0.027 0.000 1.340 172 Y HN 0.417 nan 8.280 nan 0.000 0.604 173 P HA 0.200 nan 4.420 nan 0.000 0.272 173 P C -1.029 176.215 177.300 -0.092 0.000 1.223 173 P CA -0.199 62.930 63.100 0.049 0.000 0.784 173 P CB 1.198 32.864 31.700 -0.057 0.000 0.923 174 V N -1.413 118.385 119.914 -0.192 0.000 3.074 174 V HA 0.679 4.800 4.120 0.002 0.000 0.314 174 V C -0.942 174.988 176.094 -0.274 0.000 1.117 174 V CA -1.003 61.199 62.300 -0.163 0.000 1.014 174 V CB 1.718 33.388 31.823 -0.254 0.000 1.057 174 V HN 0.228 nan 8.190 nan 0.000 0.438 175 F N 0.791 120.721 119.950 -0.034 0.000 2.469 175 F HA 0.753 5.281 4.527 0.001 0.000 0.332 175 F C 0.143 175.927 175.800 -0.028 0.000 1.103 175 F CA -0.851 57.139 58.000 -0.016 0.000 0.979 175 F CB 2.120 41.113 39.000 -0.011 0.000 1.137 175 F HN 0.387 nan 8.300 nan 0.000 0.463 176 V N 3.463 123.435 119.914 0.096 0.000 2.439 176 V HA 0.472 4.593 4.120 0.002 0.000 0.282 176 V C -0.509 175.598 176.094 0.022 0.000 1.039 176 V CA -1.003 61.307 62.300 0.016 0.000 0.913 176 V CB 1.369 33.169 31.823 -0.039 0.000 0.983 176 V HN 0.649 nan 8.190 nan 0.000 0.460 177 K N 5.060 125.436 120.400 -0.040 0.000 2.652 177 K HA 0.397 4.718 4.320 0.002 0.000 0.249 177 K C -2.973 173.566 176.600 -0.102 0.000 0.986 177 K CA -1.780 54.483 56.287 -0.041 0.000 0.867 177 K CB 2.303 34.788 32.500 -0.026 0.000 1.201 177 K HN 0.324 nan 8.250 nan 0.000 0.450 178 P HA -0.192 nan 4.420 nan 0.000 0.263 178 P C 0.247 177.498 177.300 -0.082 0.000 1.168 178 P CA 0.490 63.545 63.100 -0.074 0.000 0.759 178 P CB 0.695 32.386 31.700 -0.015 0.000 0.782 179 A N 4.155 126.925 122.820 -0.082 0.000 1.968 179 A HA -0.116 4.205 4.320 0.002 0.000 0.217 179 A C 1.250 178.787 177.584 -0.079 0.000 1.169 179 A CA 1.400 53.385 52.037 -0.087 0.000 0.638 179 A CB -0.428 18.526 19.000 -0.076 0.000 0.812 179 A HN 0.560 nan 8.150 nan 0.000 0.446 180 N N -0.621 118.046 118.700 -0.056 0.000 2.338 180 N HA 0.359 5.100 4.740 0.002 0.000 0.251 180 N C -0.537 174.937 175.510 -0.061 0.000 1.199 180 N CA 0.082 53.098 53.050 -0.057 0.000 0.879 180 N CB 0.684 39.152 38.487 -0.031 0.000 1.159 180 N HN 0.337 nan 8.380 nan 0.000 0.514 181 L N -1.854 119.326 121.223 -0.071 0.000 2.391 181 L HA 0.670 5.011 4.340 0.002 0.000 0.266 181 L C 1.464 178.268 176.870 -0.110 0.000 1.035 181 L CA -0.583 54.206 54.840 -0.086 0.000 0.877 181 L CB 1.122 43.135 42.059 -0.078 0.000 1.504 181 L HN -0.044 nan 8.230 nan 0.000 0.503 182 G N -1.863 106.866 108.800 -0.117 0.000 3.581 182 G HA2 -0.004 3.957 3.960 0.002 0.000 0.248 182 G HA3 -0.004 3.957 3.960 0.002 0.000 0.248 182 G C 0.922 175.780 174.900 -0.070 0.000 1.037 182 G CA 0.602 45.640 45.100 -0.103 0.000 0.902 182 G HN 0.546 nan 8.290 nan 0.000 0.512 183 S N 0.029 115.683 115.700 -0.076 0.000 2.522 183 S HA 0.138 4.609 4.470 0.002 0.000 0.227 183 S C 1.641 176.201 174.600 -0.067 0.000 0.986 183 S CA 1.089 59.252 58.200 -0.061 0.000 0.929 183 S CB -0.082 63.073 63.200 -0.076 0.000 0.769 183 S HN 0.625 nan 8.310 nan 0.000 0.529 184 S N -0.511 115.144 115.700 -0.075 0.000 2.929 184 S HA -0.155 4.316 4.470 0.002 0.000 0.271 184 S C 0.352 174.890 174.600 -0.103 0.000 1.295 184 S CA 0.650 58.812 58.200 -0.064 0.000 1.277 184 S CB -2.685 60.498 63.200 -0.029 0.000 1.557 184 S HN 1.385 nan 8.310 nan 0.000 0.666 185 V N -0.014 119.787 119.914 -0.190 0.000 2.740 185 V HA 0.645 4.766 4.120 0.002 0.000 0.303 185 V C 1.631 177.487 176.094 -0.397 0.000 1.054 185 V CA 0.335 62.419 62.300 -0.360 0.000 1.106 185 V CB 0.453 31.924 31.823 -0.586 0.000 0.957 185 V HN 1.657 nan 8.190 nan 0.000 0.486 186 G N 3.165 111.758 108.800 -0.345 0.000 2.189 186 G HA2 -0.248 3.713 3.960 0.002 0.000 0.267 186 G HA3 -0.248 3.713 3.960 0.002 0.000 0.267 186 G C 0.094 175.001 174.900 0.013 0.000 0.975 186 G CA 0.368 45.445 45.100 -0.039 0.000 0.644 186 G HN 0.924 nan 8.290 nan 0.000 0.537 187 I N 1.853 122.418 120.570 -0.009 0.000 2.588 187 I HA 0.420 4.591 4.170 0.002 0.000 0.283 187 I C 0.806 176.975 176.117 0.087 0.000 1.119 187 I CA 0.625 61.958 61.300 0.055 0.000 1.419 187 I CB 1.199 39.245 38.000 0.078 0.000 1.394 187 I HN 0.389 nan 8.210 nan 0.000 0.562 188 S N 5.613 121.373 115.700 0.099 0.000 2.548 188 S HA 0.412 4.883 4.470 0.002 0.000 0.276 188 S C -0.814 173.768 174.600 -0.030 0.000 1.129 188 S CA -1.106 57.128 58.200 0.057 0.000 0.931 188 S CB 2.074 65.290 63.200 0.026 0.000 1.068 188 S HN 0.632 nan 8.310 nan 0.000 0.480 189 K N 1.721 122.029 120.400 -0.154 0.000 2.258 189 K HA 0.538 4.859 4.320 0.002 0.000 0.284 189 K C -1.285 175.139 176.600 -0.292 0.000 1.051 189 K CA -0.500 55.446 56.287 -0.569 0.000 0.923 189 K CB 0.179 32.358 32.500 -0.535 0.000 1.046 189 K HN 0.795 nan 8.250 nan 0.000 0.474 190 C N 4.406 123.546 119.300 -0.267 0.000 2.340 190 C HA 0.331 4.792 4.460 0.002 0.000 0.323 190 C C 0.707 175.748 174.990 0.085 0.000 1.260 190 C CA -1.025 57.967 59.018 -0.042 0.000 1.464 190 C CB 0.644 28.417 27.740 0.055 0.000 2.156 190 C HN 0.887 nan 8.230 nan 0.000 0.476 191 N N 2.399 121.121 118.700 0.036 0.000 2.353 191 N HA 0.033 4.775 4.740 0.002 0.000 0.185 191 N C 0.307 175.711 175.510 -0.176 0.000 1.098 191 N CA 0.444 53.509 53.050 0.025 0.000 0.872 191 N CB 0.183 38.647 38.487 -0.038 0.000 0.970 191 N HN 0.931 nan 8.380 nan 0.000 0.467 192 N N -1.254 117.254 118.700 -0.320 0.000 3.179 192 N HA 0.005 4.746 4.740 0.002 0.000 0.250 192 N C 0.124 175.393 175.510 -0.401 0.000 1.507 192 N CA -0.445 52.191 53.050 -0.691 0.000 0.883 192 N CB 1.214 39.492 38.487 -0.348 0.000 1.435 192 N HN -0.201 nan 8.380 nan 0.000 0.532 193 E N -0.218 119.783 120.200 -0.332 0.000 2.152 193 E HA 0.035 4.386 4.350 0.002 0.000 0.192 193 E C 1.610 178.215 176.600 0.007 0.000 0.983 193 E CA 1.176 57.547 56.400 -0.049 0.000 0.818 193 E CB -0.148 29.536 29.700 -0.027 0.000 0.758 193 E HN 0.602 nan 8.360 nan 0.000 0.467 194 A N 1.108 123.907 122.820 -0.036 0.000 1.898 194 A HA -0.201 4.120 4.320 0.002 0.000 0.216 194 A C 1.899 179.489 177.584 0.011 0.000 1.181 194 A CA 1.452 53.486 52.037 -0.006 0.000 0.620 194 A CB -0.380 18.606 19.000 -0.024 0.000 0.819 194 A HN 0.263 nan 8.150 nan 0.000 0.442 195 E N -0.308 119.889 120.200 -0.004 0.000 2.047 195 E HA -0.138 4.214 4.350 0.002 0.000 0.191 195 E C 2.041 178.669 176.600 0.047 0.000 0.987 195 E CA 0.890 57.297 56.400 0.012 0.000 0.799 195 E CB -0.294 29.401 29.700 -0.008 0.000 0.752 195 E HN 0.572 nan 8.360 nan 0.000 0.449 196 L N 1.501 122.784 121.223 0.100 0.000 1.978 196 L HA -0.302 4.040 4.340 0.002 0.000 0.218 196 L C 2.423 179.347 176.870 0.091 0.000 1.075 196 L CA 1.791 56.711 54.840 0.132 0.000 0.767 196 L CB -0.277 41.926 42.059 0.241 0.000 0.890 196 L HN 0.131 nan 8.230 nan 0.000 0.434 197 K N -0.660 119.803 120.400 0.105 0.000 2.059 197 K HA -0.262 4.059 4.320 0.002 0.000 0.212 197 K C 2.052 178.702 176.600 0.082 0.000 1.050 197 K CA 1.796 58.156 56.287 0.122 0.000 0.927 197 K CB -0.140 32.431 32.500 0.119 0.000 0.714 197 K HN 0.370 nan 8.250 nan 0.000 0.447 198 E N -0.230 120.005 120.200 0.058 0.000 2.072 198 E HA -0.115 4.236 4.350 0.002 0.000 0.191 198 E C 2.034 178.651 176.600 0.028 0.000 0.985 198 E CA 1.101 57.528 56.400 0.044 0.000 0.801 198 E CB -0.099 29.622 29.700 0.035 0.000 0.750 198 E HN 0.424 nan 8.360 nan 0.000 0.452 199 G N 1.806 110.617 108.800 0.018 0.000 2.446 199 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 199 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 199 G C 1.639 176.507 174.900 -0.054 0.000 1.168 199 G CA 0.659 45.758 45.100 -0.001 0.000 0.771 199 G HN 0.181 nan 8.290 nan 0.000 0.551 200 I N 0.738 121.250 120.570 -0.096 0.000 2.179 200 I HA -0.109 4.063 4.170 0.002 0.000 0.242 200 I C 2.695 178.690 176.117 -0.204 0.000 1.088 200 I CA 1.240 62.378 61.300 -0.270 0.000 1.357 200 I CB -0.811 36.978 38.000 -0.351 0.000 1.051 200 I HN 0.141 nan 8.210 nan 0.000 0.409 201 K N 0.553 120.939 120.400 -0.023 0.000 2.032 201 K HA -0.198 4.123 4.320 0.002 0.000 0.209 201 K C 1.954 178.577 176.600 0.038 0.000 1.048 201 K CA 1.229 57.562 56.287 0.077 0.000 0.927 201 K CB -0.069 32.485 32.500 0.090 0.000 0.712 201 K HN 0.260 nan 8.250 nan 0.000 0.441 202 E N 0.469 120.681 120.200 0.019 0.000 2.038 202 E HA -0.175 4.176 4.350 0.002 0.000 0.195 202 E C 1.954 178.582 176.600 0.047 0.000 1.000 202 E CA 1.446 57.870 56.400 0.041 0.000 0.803 202 E CB -0.521 29.242 29.700 0.105 0.000 0.750 202 E HN 0.309 nan 8.360 nan 0.000 0.448 203 A N 0.329 123.172 122.820 0.038 0.000 1.933 203 A HA -0.116 4.205 4.320 0.002 0.000 0.218 203 A C 2.151 179.759 177.584 0.041 0.000 1.175 203 A CA 1.033 53.118 52.037 0.079 0.000 0.628 203 A CB -0.978 17.950 19.000 -0.120 0.000 0.814 203 A HN 0.264 nan 8.150 nan 0.000 0.444 204 F N 0.081 120.020 119.950 -0.018 0.000 2.641 204 F HA -0.151 4.378 4.527 0.003 0.000 0.298 204 F C 2.424 178.152 175.800 -0.119 0.000 1.146 204 F CA 0.721 58.696 58.000 -0.042 0.000 1.464 204 F CB -0.038 38.947 39.000 -0.026 0.000 1.101 204 F HN 0.370 nan 8.300 nan 0.000 0.585 205 Q N -0.894 118.829 119.800 -0.128 0.000 2.378 205 Q HA -0.088 4.253 4.340 0.002 0.000 0.205 205 Q C 1.018 176.697 176.000 -0.534 0.000 0.954 205 Q CA 1.102 56.647 55.803 -0.429 0.000 0.901 205 Q CB -0.018 28.257 28.738 -0.772 0.000 0.981 205 Q HN 0.488 nan 8.270 nan 0.000 0.483 206 F N -0.911 119.080 119.950 0.067 0.000 2.724 206 F HA 0.303 4.831 4.527 0.002 0.000 0.306 206 F C 0.424 176.252 175.800 0.047 0.000 1.100 206 F CA -0.450 57.575 58.000 0.041 0.000 1.255 206 F CB 1.031 40.041 39.000 0.016 0.000 1.072 206 F HN -0.144 nan 8.300 nan 0.000 0.589 207 D N -0.202 120.331 120.400 0.221 0.000 2.654 207 D HA 0.196 4.837 4.640 0.002 0.000 0.231 207 D C -0.021 176.439 176.300 0.266 0.000 1.239 207 D CA -0.431 53.679 54.000 0.183 0.000 0.790 207 D CB 1.624 42.506 40.800 0.137 0.000 1.480 207 D HN 0.149 nan 8.370 nan 0.000 0.442 208 R N 1.111 121.727 120.500 0.194 0.000 2.334 208 R HA 0.275 4.616 4.340 0.002 0.000 0.216 208 R C 0.316 176.777 176.300 0.270 0.000 0.905 208 R CA -0.182 56.027 56.100 0.182 0.000 1.064 208 R CB 0.647 30.984 30.300 0.061 0.000 1.046 208 R HN 0.067 nan 8.270 nan 0.000 0.508 209 K N 1.271 121.816 120.400 0.243 0.000 2.513 209 K HA 0.412 4.733 4.320 0.002 0.000 0.251 209 K C -1.604 174.976 176.600 -0.034 0.000 0.939 209 K CA -0.667 55.705 56.287 0.141 0.000 0.793 209 K CB 1.725 34.263 32.500 0.063 0.000 1.241 209 K HN 0.040 nan 8.250 nan 0.000 0.431 210 L N 2.851 123.922 121.223 -0.254 0.000 2.333 210 L HA 0.655 4.996 4.340 0.002 0.000 0.263 210 L C -0.839 175.768 176.870 -0.438 0.000 1.014 210 L CA -1.462 53.112 54.840 -0.444 0.000 0.820 210 L CB 2.194 43.795 42.059 -0.762 0.000 1.352 210 L HN 0.302 nan 8.230 nan 0.000 0.421 211 V N 2.884 122.634 119.914 -0.272 0.000 2.604 211 V HA 0.468 4.589 4.120 0.002 0.000 0.305 211 V C -0.427 175.622 176.094 -0.076 0.000 1.043 211 V CA -0.528 61.696 62.300 -0.128 0.000 0.888 211 V CB 2.388 34.155 31.823 -0.093 0.000 0.995 211 V HN 0.369 nan 8.190 nan 0.000 0.429 212 I N 4.139 124.728 120.570 0.032 0.000 2.362 212 I HA 0.527 4.698 4.170 0.002 0.000 0.289 212 I C 0.128 176.321 176.117 0.128 0.000 0.994 212 I CA -0.581 60.764 61.300 0.074 0.000 1.158 212 I CB 1.334 39.401 38.000 0.112 0.000 1.315 212 I HN 0.688 nan 8.210 nan 0.000 0.451 213 E N 4.405 124.681 120.200 0.127 0.000 2.212 213 E HA 0.347 4.699 4.350 0.002 0.000 0.268 213 E C -0.646 176.026 176.600 0.120 0.000 0.902 213 E CA -0.876 55.610 56.400 0.143 0.000 0.779 213 E CB 2.425 32.194 29.700 0.115 0.000 1.172 213 E HN 0.437 nan 8.360 nan 0.000 0.409 214 Q N 1.286 121.124 119.800 0.064 0.000 2.311 214 Q HA 0.176 4.518 4.340 0.002 0.000 0.272 214 Q C 0.004 176.039 176.000 0.058 0.000 1.012 214 Q CA -0.206 55.607 55.803 0.016 0.000 0.891 214 Q CB 0.652 29.372 28.738 -0.030 0.000 1.201 214 Q HN 0.725 nan 8.270 nan 0.000 0.391 215 G N 1.858 110.737 108.800 0.132 0.000 2.569 215 G HA2 0.434 4.395 3.960 0.002 0.000 0.249 215 G HA3 0.434 4.395 3.960 0.002 0.000 0.249 215 G C -0.677 174.209 174.900 -0.023 0.000 1.216 215 G CA -0.066 45.155 45.100 0.202 0.000 0.845 215 G HN 0.642 nan 8.290 nan 0.000 0.568 216 V N -1.449 118.375 119.914 -0.151 0.000 3.159 216 V HA 0.567 4.688 4.120 0.002 0.000 0.308 216 V C -1.016 174.986 176.094 -0.154 0.000 1.190 216 V CA -1.699 60.501 62.300 -0.166 0.000 1.037 216 V CB 2.191 33.873 31.823 -0.234 0.000 1.060 216 V HN 0.509 nan 8.190 nan 0.000 0.437 217 N N 1.837 120.496 118.700 -0.068 0.000 2.462 217 N HA 0.823 5.564 4.740 0.002 0.000 0.242 217 N C -0.312 175.186 175.510 -0.021 0.000 1.010 217 N CA 0.242 53.271 53.050 -0.034 0.000 0.939 217 N CB 1.379 39.872 38.487 0.010 0.000 1.127 217 N HN 1.274 nan 8.380 nan 0.000 0.509 218 A N 1.961 124.762 122.820 -0.032 0.000 2.606 218 A HA 0.592 4.914 4.320 0.002 0.000 0.293 218 A C -0.358 177.290 177.584 0.107 0.000 1.082 218 A CA -0.813 51.261 52.037 0.061 0.000 0.685 218 A CB 1.576 20.644 19.000 0.114 0.000 1.284 218 A HN 0.493 nan 8.150 nan 0.000 0.408 219 R N 0.569 121.149 120.500 0.134 0.000 2.641 219 R HA 0.305 4.646 4.340 0.002 0.000 0.269 219 R C -0.303 176.122 176.300 0.208 0.000 1.074 219 R CA -0.200 55.978 56.100 0.131 0.000 1.133 219 R CB 0.778 31.133 30.300 0.092 0.000 1.029 219 R HN 0.776 nan 8.270 nan 0.000 0.488 220 E N 3.267 123.564 120.200 0.162 0.000 2.092 220 E HA 0.209 4.561 4.350 0.002 0.000 0.271 220 E C -0.900 175.764 176.600 0.106 0.000 0.919 220 E CA -0.482 56.014 56.400 0.159 0.000 0.760 220 E CB 0.665 30.438 29.700 0.122 0.000 1.106 220 E HN 0.283 nan 8.360 nan 0.000 0.408 221 I N 3.774 124.419 120.570 0.124 0.000 2.465 221 I HA 0.351 4.522 4.170 0.002 0.000 0.291 221 I C -0.236 175.987 176.117 0.177 0.000 1.014 221 I CA -0.652 60.720 61.300 0.119 0.000 1.093 221 I CB 1.711 39.768 38.000 0.096 0.000 1.267 221 I HN 0.626 nan 8.210 nan 0.000 0.431 222 E N 4.500 124.778 120.200 0.130 0.000 2.266 222 E HA 0.691 5.042 4.350 0.002 0.000 0.268 222 E C -1.367 175.301 176.600 0.112 0.000 0.879 222 E CA -0.754 55.726 56.400 0.134 0.000 0.762 222 E CB 3.411 33.158 29.700 0.078 0.000 1.199 222 E HN 0.232 nan 8.360 nan 0.000 0.422 223 V N 1.368 121.371 119.914 0.147 0.000 2.656 223 V HA 0.610 4.731 4.120 0.002 0.000 0.307 223 V C -0.499 175.612 176.094 0.028 0.000 1.051 223 V CA -0.817 61.515 62.300 0.053 0.000 0.893 223 V CB 1.773 33.668 31.823 0.120 0.000 0.999 223 V HN 0.805 nan 8.190 nan 0.000 0.426 224 A N 4.171 126.889 122.820 -0.170 0.000 2.301 224 A HA 0.860 5.181 4.320 0.002 0.000 0.312 224 A C -0.701 176.878 177.584 -0.009 0.000 1.182 224 A CA -0.433 51.486 52.037 -0.197 0.000 0.826 224 A CB 1.106 19.560 19.000 -0.911 0.000 1.134 224 A HN 0.734 nan 8.150 nan 0.000 0.501 225 V N 2.749 122.898 119.914 0.392 0.000 2.735 225 V HA 0.638 4.759 4.120 0.002 0.000 0.310 225 V C -0.932 175.493 176.094 0.552 0.000 1.061 225 V CA -0.560 61.957 62.300 0.362 0.000 0.913 225 V CB 1.588 33.526 31.823 0.193 0.000 1.005 225 V HN 0.854 nan 8.190 nan 0.000 0.428 226 L N 3.365 124.819 121.223 0.384 0.000 2.464 226 L HA 1.035 5.376 4.340 0.002 0.000 0.266 226 L C -0.076 176.787 176.870 -0.013 0.000 0.965 226 L CA 0.920 55.886 54.840 0.209 0.000 0.833 226 L CB 1.631 43.653 42.059 -0.061 0.000 1.296 226 L HN 1.060 nan 8.230 nan 0.000 0.405 227 G N 3.144 111.951 108.800 0.011 0.000 2.357 227 G HA2 0.074 4.035 3.960 0.002 0.000 0.289 227 G HA3 0.074 4.035 3.960 0.002 0.000 0.289 227 G C -0.954 174.016 174.900 0.116 0.000 1.302 227 G CA -0.081 45.014 45.100 -0.008 0.000 0.936 227 G HN 0.608 nan 8.290 nan 0.000 0.513 228 N N -0.971 117.778 118.700 0.082 0.000 3.189 228 N HA 0.178 4.919 4.740 0.002 0.000 0.204 228 N C 0.938 176.482 175.510 0.056 0.000 1.231 228 N CA 0.602 53.722 53.050 0.116 0.000 1.130 228 N CB 0.112 38.617 38.487 0.030 0.000 1.393 228 N HN 0.407 nan 8.380 nan 0.000 0.540 229 D N -0.380 119.944 120.400 -0.127 0.000 2.333 229 D HA 0.052 4.693 4.640 0.002 0.000 0.208 229 D C -0.179 175.716 176.300 -0.676 0.000 0.984 229 D CA 0.795 54.524 54.000 -0.452 0.000 0.873 229 D CB 0.254 40.596 40.800 -0.762 0.000 0.935 229 D HN 0.384 nan 8.370 nan 0.000 0.521 230 Y N 0.627 120.926 120.300 -0.000 0.000 2.511 230 Y HA 0.284 4.835 4.550 0.003 0.000 0.356 230 Y C -2.182 173.667 175.900 -0.084 0.000 1.002 230 Y CA -2.024 56.056 58.100 -0.032 0.000 1.127 230 Y CB 0.902 39.349 38.460 -0.021 0.000 1.137 230 Y HN -0.164 nan 8.280 nan 0.000 0.652 231 P HA 0.151 nan 4.420 nan 0.000 0.274 231 P C -0.271 176.956 177.300 -0.122 0.000 1.231 231 P CA 0.006 62.955 63.100 -0.251 0.000 0.790 231 P CB 1.529 32.754 31.700 -0.791 0.000 0.951 232 E N -0.034 120.142 120.200 -0.040 0.000 2.256 232 E HA 0.640 4.991 4.350 0.002 0.000 0.267 232 E C -0.791 175.885 176.600 0.126 0.000 0.892 232 E CA -0.959 55.479 56.400 0.063 0.000 0.775 232 E CB 2.811 32.610 29.700 0.166 0.000 1.207 232 E HN 0.511 nan 8.360 nan 0.000 0.420 233 A N 1.231 124.029 122.820 -0.037 0.000 2.355 233 A HA 0.615 4.936 4.320 0.002 0.000 0.324 233 A C 0.179 177.495 177.584 -0.448 0.000 1.117 233 A CA -0.623 51.307 52.037 -0.179 0.000 0.785 233 A CB 0.908 19.807 19.000 -0.167 0.000 1.254 233 A HN 0.603 nan 8.150 nan 0.000 0.453 234 T N -1.108 113.043 114.554 -0.672 0.000 2.849 234 T HA 0.438 4.789 4.350 0.002 0.000 0.284 234 T C 0.001 174.400 174.700 -0.502 0.000 1.004 234 T CA -0.451 61.172 62.100 -0.796 0.000 1.021 234 T CB 0.217 68.514 68.868 -0.950 0.000 1.013 234 T HN 0.525 nan 8.240 nan 0.000 0.527 235 W N 2.363 123.499 121.300 -0.273 0.000 2.293 235 W HA 0.241 4.903 4.660 0.002 0.000 0.342 235 W C -1.724 174.679 176.519 -0.194 0.000 1.274 235 W CA -1.642 55.588 57.345 -0.192 0.000 1.290 235 W CB 0.001 29.370 29.460 -0.151 0.000 1.176 235 W HN 0.548 nan 8.180 nan 0.000 0.570 236 P HA 0.236 nan 4.420 nan 0.000 0.274 236 P C -0.135 177.179 177.300 0.022 0.000 1.246 236 P CA -0.131 62.989 63.100 0.033 0.000 0.795 236 P CB 0.997 32.705 31.700 0.014 0.000 1.006 237 G N -0.168 108.637 108.800 0.008 0.000 2.533 237 G HA2 0.469 4.430 3.960 0.002 0.000 0.304 237 G HA3 0.469 4.430 3.960 0.002 0.000 0.304 237 G C -1.597 173.314 174.900 0.018 0.000 1.263 237 G CA -0.505 44.596 45.100 0.003 0.000 0.964 237 G HN 0.508 nan 8.290 nan 0.000 0.479 238 E N 0.149 120.357 120.200 0.014 0.000 2.183 238 E HA 0.469 4.820 4.350 0.002 0.000 0.271 238 E C -0.778 175.835 176.600 0.020 0.000 0.919 238 E CA -0.659 55.754 56.400 0.023 0.000 0.781 238 E CB 2.136 31.846 29.700 0.017 0.000 1.140 238 E HN 0.171 nan 8.360 nan 0.000 0.402 239 V N 5.636 125.566 119.914 0.027 0.000 2.356 239 V HA 0.097 4.218 4.120 0.002 0.000 0.258 239 V C 0.067 176.169 176.094 0.014 0.000 1.065 239 V CA -0.515 61.796 62.300 0.018 0.000 0.935 239 V CB 0.268 32.102 31.823 0.017 0.000 1.061 239 V HN 0.465 nan 8.190 nan 0.000 0.484 240 V N 3.271 123.190 119.914 0.008 0.000 2.498 240 V HA 0.684 4.805 4.120 0.002 0.000 0.279 240 V C -0.180 175.916 176.094 0.002 0.000 1.048 240 V CA -0.597 61.708 62.300 0.008 0.000 0.967 240 V CB 0.894 32.721 31.823 0.006 0.000 0.988 240 V HN 0.821 nan 8.190 nan 0.000 0.473 241 K N 2.836 123.240 120.400 0.007 0.000 2.543 241 K HA 0.405 4.726 4.320 0.002 0.000 0.255 241 K C -0.598 176.017 176.600 0.025 0.000 0.934 241 K CA -0.693 55.596 56.287 0.003 0.000 0.810 241 K CB 2.363 34.844 32.500 -0.032 0.000 1.315 241 K HN 0.619 nan 8.250 nan 0.000 0.433 242 D N 0.428 120.853 120.400 0.043 0.000 2.289 242 D HA 0.015 4.656 4.640 0.002 0.000 0.207 242 D C 0.048 176.394 176.300 0.078 0.000 0.966 242 D CA 0.974 55.006 54.000 0.054 0.000 0.868 242 D CB 0.564 41.396 40.800 0.054 0.000 0.943 242 D HN 0.103 nan 8.370 nan 0.000 0.514 243 V N 0.532 120.513 119.914 0.111 0.000 2.686 243 V HA 0.629 4.750 4.120 0.002 0.000 0.306 243 V C -0.398 175.792 176.094 0.160 0.000 1.065 243 V CA -1.381 61.027 62.300 0.180 0.000 0.894 243 V CB 1.869 33.870 31.823 0.297 0.000 1.004 243 V HN 0.006 nan 8.190 nan 0.000 0.424 244 A N 5.447 128.354 122.820 0.144 0.000 2.276 244 A HA 0.968 5.289 4.320 0.002 0.000 0.300 244 A C -0.699 177.004 177.584 0.198 0.000 1.235 244 A CA -0.182 51.891 52.037 0.060 0.000 0.867 244 A CB 0.110 19.139 19.000 0.048 0.000 1.137 244 A HN 1.351 nan 8.150 nan 0.000 0.527 258 Q N 2.779 122.576 119.800 -0.005 0.000 2.286 258 Q HA 0.583 4.924 4.340 0.002 0.000 0.265 258 Q C -1.170 174.830 176.000 -0.000 0.000 1.080 258 Q CA 0.198 55.997 55.803 -0.006 0.000 0.906 258 Q CB 0.687 29.420 28.738 -0.007 0.000 1.227 258 Q HN 0.537 nan 8.270 nan 0.000 0.409 259 L N 3.003 124.226 121.223 0.001 0.000 2.354 259 L HA 0.488 4.829 4.340 0.002 0.000 0.269 259 L C -0.785 176.085 176.870 -0.000 0.000 1.005 259 L CA -0.286 54.557 54.840 0.006 0.000 0.819 259 L CB 2.037 44.104 42.059 0.013 0.000 1.311 259 L HN 0.658 nan 8.230 nan 0.000 0.423 260 Q N 3.518 123.317 119.800 -0.001 0.000 2.347 260 Q HA 0.639 4.980 4.340 0.002 0.000 0.265 260 Q C -1.803 174.189 176.000 -0.012 0.000 1.024 260 Q CA -0.270 55.528 55.803 -0.009 0.000 0.731 260 Q CB 1.201 29.934 28.738 -0.009 0.000 1.245 260 Q HN 0.639 nan 8.270 nan 0.000 0.472 261 I N 6.069 126.629 120.570 -0.016 0.000 2.447 261 I HA 0.441 4.613 4.170 0.002 0.000 0.287 261 I C -2.001 174.096 176.117 -0.032 0.000 1.023 261 I CA -2.040 59.248 61.300 -0.020 0.000 1.083 261 I CB 1.816 39.807 38.000 -0.016 0.000 1.245 261 I HN 0.599 nan 8.210 nan 0.000 0.434 262 P HA 0.360 nan 4.420 nan 0.000 0.276 262 P C -0.505 176.765 177.300 -0.050 0.000 1.252 262 P CA -0.497 62.574 63.100 -0.048 0.000 0.802 262 P CB 0.815 32.445 31.700 -0.116 0.000 1.035 263 A N 0.875 123.675 122.820 -0.033 0.000 2.498 263 A HA 0.055 4.376 4.320 0.002 0.000 0.239 263 A C 0.448 178.001 177.584 -0.052 0.000 1.068 263 A CA -0.078 51.941 52.037 -0.030 0.000 0.766 263 A CB -0.587 18.406 19.000 -0.012 0.000 1.003 263 A HN 0.567 nan 8.150 nan 0.000 0.497 264 D N 1.994 122.369 120.400 -0.042 0.000 2.545 264 D HA 0.385 5.026 4.640 0.002 0.000 0.227 264 D C -0.531 175.743 176.300 -0.044 0.000 1.150 264 D CA 0.557 54.528 54.000 -0.048 0.000 1.046 264 D CB -0.824 39.955 40.800 -0.034 0.000 1.098 264 D HN 0.388 nan 8.370 nan 0.000 0.502 265 L N 1.312 122.500 121.223 -0.059 0.000 2.393 265 L HA 0.370 4.711 4.340 0.002 0.000 0.260 265 L C 0.134 176.965 176.870 -0.066 0.000 1.002 265 L CA -1.356 53.453 54.840 -0.052 0.000 0.818 265 L CB 1.900 43.931 42.059 -0.047 0.000 1.369 265 L HN -0.062 nan 8.230 nan 0.000 0.412 266 D N 1.012 121.379 120.400 -0.055 0.000 2.478 266 D HA -0.078 4.564 4.640 0.002 0.000 0.234 266 D C 0.851 177.113 176.300 -0.062 0.000 1.154 266 D CA 0.380 54.346 54.000 -0.057 0.000 0.874 266 D CB 1.126 41.900 40.800 -0.043 0.000 1.198 266 D HN 0.611 nan 8.370 nan 0.000 0.455 267 E N 1.189 121.345 120.200 -0.074 0.000 2.070 267 E HA -0.244 4.107 4.350 0.002 0.000 0.197 267 E C 1.305 177.903 176.600 -0.003 0.000 1.004 267 E CA 1.895 58.253 56.400 -0.070 0.000 0.805 267 E CB 0.150 29.802 29.700 -0.080 0.000 0.744 267 E HN 0.541 nan 8.360 nan 0.000 0.451 268 D N -0.155 120.238 120.400 -0.011 0.000 2.123 268 D HA -0.168 4.473 4.640 0.002 0.000 0.196 268 D C 1.991 178.282 176.300 -0.015 0.000 0.992 268 D CA 1.394 55.392 54.000 -0.003 0.000 0.833 268 D CB -0.730 40.062 40.800 -0.014 0.000 0.954 268 D HN 0.253 nan 8.370 nan 0.000 0.455 269 V N 0.795 120.689 119.914 -0.034 0.000 2.407 269 V HA -0.268 3.853 4.120 0.002 0.000 0.248 269 V C 2.759 178.816 176.094 -0.061 0.000 1.055 269 V CA 1.926 64.189 62.300 -0.061 0.000 1.049 269 V CB -0.769 31.015 31.823 -0.065 0.000 0.662 269 V HN 0.232 nan 8.190 nan 0.000 0.455 270 Q N -0.451 119.347 119.800 -0.004 0.000 2.084 270 Q HA -0.156 4.186 4.340 0.002 0.000 0.202 270 Q C 2.355 178.425 176.000 0.117 0.000 0.978 270 Q CA 1.513 57.365 55.803 0.081 0.000 0.844 270 Q CB -0.251 28.593 28.738 0.177 0.000 0.898 270 Q HN 0.543 nan 8.270 nan 0.000 0.426 271 L N 0.045 121.348 121.223 0.133 0.000 2.046 271 L HA -0.177 4.164 4.340 0.002 0.000 0.208 271 L C 2.447 179.293 176.870 -0.040 0.000 1.077 271 L CA 1.210 56.090 54.840 0.067 0.000 0.747 271 L CB -0.584 41.521 42.059 0.078 0.000 0.896 271 L HN 0.245 nan 8.230 nan 0.000 0.432 272 T N 0.201 114.718 114.554 -0.061 0.000 2.746 272 T HA -0.154 4.197 4.350 0.002 0.000 0.267 272 T C 1.965 176.562 174.700 -0.172 0.000 1.039 272 T CA 1.197 63.236 62.100 -0.101 0.000 1.142 272 T CB -0.217 68.585 68.868 -0.109 0.000 0.866 272 T HN 0.181 nan 8.240 nan 0.000 0.444 273 L N 0.278 121.349 121.223 -0.253 0.000 2.056 273 L HA -0.064 4.277 4.340 0.002 0.000 0.207 273 L C 2.913 179.623 176.870 -0.267 0.000 1.078 273 L CA 1.323 55.881 54.840 -0.470 0.000 0.749 273 L CB -0.450 41.292 42.059 -0.528 0.000 0.901 273 L HN 0.153 nan 8.230 nan 0.000 0.433 274 R N -0.115 120.285 120.500 -0.168 0.000 2.091 274 R HA -0.154 4.187 4.340 0.002 0.000 0.238 274 R C 2.107 178.348 176.300 -0.098 0.000 1.136 274 R CA 1.545 57.553 56.100 -0.153 0.000 0.959 274 R CB -0.392 29.756 30.300 -0.254 0.000 0.856 274 R HN 0.450 nan 8.270 nan 0.000 0.437 275 N N 0.359 119.005 118.700 -0.089 0.000 2.216 275 N HA -0.078 4.663 4.740 0.002 0.000 0.183 275 N C 1.820 177.327 175.510 -0.004 0.000 1.017 275 N CA 1.185 54.207 53.050 -0.048 0.000 0.861 275 N CB -0.040 38.418 38.487 -0.047 0.000 0.986 275 N HN 0.246 nan 8.380 nan 0.000 0.428 276 M N 0.630 120.228 119.600 -0.004 0.000 2.159 276 M HA -0.072 4.409 4.480 0.002 0.000 0.263 276 M C 2.267 178.674 176.300 0.177 0.000 1.063 276 M CA 1.129 56.479 55.300 0.084 0.000 1.110 276 M CB -0.280 32.385 32.600 0.109 0.000 1.374 276 M HN 0.101 nan 8.290 nan 0.000 0.411 277 A N 0.799 123.753 122.820 0.224 0.000 1.902 277 A HA -0.126 4.195 4.320 0.002 0.000 0.217 277 A C 2.098 179.771 177.584 0.148 0.000 1.181 277 A CA 1.384 53.556 52.037 0.225 0.000 0.623 277 A CB -0.917 18.202 19.000 0.199 0.000 0.818 277 A HN 0.463 nan 8.150 nan 0.000 0.443 278 L N -0.663 120.607 121.223 0.079 0.000 2.083 278 L HA -0.173 4.168 4.340 0.002 0.000 0.209 278 L C 2.595 179.547 176.870 0.137 0.000 1.083 278 L CA 1.220 56.096 54.840 0.061 0.000 0.752 278 L CB -0.554 41.500 42.059 -0.010 0.000 0.899 278 L HN 0.331 nan 8.230 nan 0.000 0.433 279 E N 0.269 120.532 120.200 0.106 0.000 2.106 279 E HA -0.161 4.190 4.350 0.002 0.000 0.192 279 E C 2.300 178.980 176.600 0.134 0.000 0.984 279 E CA 1.331 57.797 56.400 0.109 0.000 0.806 279 E CB -0.092 29.649 29.700 0.068 0.000 0.750 279 E HN 0.472 nan 8.360 nan 0.000 0.458 280 A N 0.520 123.397 122.820 0.095 0.000 1.929 280 A HA -0.124 4.198 4.320 0.002 0.000 0.216 280 A C 2.062 179.789 177.584 0.238 0.000 1.176 280 A CA 0.812 52.887 52.037 0.064 0.000 0.628 280 A CB -0.766 18.131 19.000 -0.172 0.000 0.816 280 A HN 0.279 nan 8.150 nan 0.000 0.444 281 F N 0.836 120.838 119.950 0.087 0.000 2.095 281 F HA -0.219 4.309 4.527 0.003 0.000 0.298 281 F C 2.202 178.053 175.800 0.085 0.000 1.104 281 F CA 2.318 60.374 58.000 0.094 0.000 1.232 281 F CB -0.054 38.998 39.000 0.086 0.000 0.987 281 F HN 0.111 nan 8.300 nan 0.000 0.475 282 K N 0.027 120.645 120.400 0.364 0.000 2.097 282 K HA -0.077 4.245 4.320 0.002 0.000 0.205 282 K C 2.264 178.941 176.600 0.127 0.000 1.050 282 K CA 1.001 57.425 56.287 0.228 0.000 0.938 282 K CB -0.476 32.145 32.500 0.202 0.000 0.718 282 K HN 0.349 nan 8.250 nan 0.000 0.442 283 A N 1.169 124.090 122.820 0.168 0.000 1.972 283 A HA -0.136 4.185 4.320 0.002 0.000 0.219 283 A C 2.015 179.659 177.584 0.099 0.000 1.169 283 A CA 2.083 54.227 52.037 0.178 0.000 0.635 283 A CB -0.660 18.524 19.000 0.307 0.000 0.810 283 A HN 0.448 nan 8.150 nan 0.000 0.446 284 T N -4.345 110.245 114.554 0.059 0.000 3.092 284 T HA 0.293 4.644 4.350 0.002 0.000 0.258 284 T C 0.189 174.828 174.700 -0.102 0.000 1.031 284 T CA 0.537 62.614 62.100 -0.038 0.000 0.925 284 T CB 0.011 68.854 68.868 -0.042 0.000 1.036 284 T HN 0.335 nan 8.240 nan 0.000 0.544 285 D N 0.581 120.919 120.400 -0.102 0.000 2.697 285 D HA -0.152 4.489 4.640 0.002 0.000 0.238 285 D C -0.124 176.016 176.300 -0.266 0.000 1.152 285 D CA -0.044 53.876 54.000 -0.134 0.000 0.666 285 D CB -1.996 38.763 40.800 -0.069 0.000 1.037 285 D HN 0.615 nan 8.370 nan 0.000 0.423 286 C N 0.232 119.184 119.300 -0.580 0.000 2.705 286 C HA 0.537 4.998 4.460 0.002 0.000 0.382 286 C C 1.051 175.696 174.990 -0.576 0.000 1.322 286 C CA -0.276 58.281 59.018 -0.769 0.000 2.290 286 C CB 0.926 27.771 27.740 -1.492 0.000 2.650 286 C HN 0.512 nan 8.230 nan 0.000 0.695 287 S N -0.351 115.182 115.700 -0.279 0.000 2.549 287 S HA 0.680 5.151 4.470 0.002 0.000 0.280 287 S C 0.681 175.311 174.600 0.051 0.000 1.109 287 S CA 0.356 58.538 58.200 -0.029 0.000 0.905 287 S CB 1.681 64.848 63.200 -0.054 0.000 1.081 287 S HN 1.483 nan 8.310 nan 0.000 0.477 288 G N 1.443 110.329 108.800 0.145 0.000 3.444 288 G HA2 -0.237 3.725 3.960 0.002 0.000 0.222 288 G HA3 -0.237 3.725 3.960 0.002 0.000 0.222 288 G C -0.154 174.866 174.900 0.200 0.000 1.358 288 G CA 0.684 45.831 45.100 0.078 0.000 0.880 288 G HN 1.540 nan 8.290 nan 0.000 0.555 289 L N -3.721 117.668 121.223 0.276 0.000 2.869 289 L HA 0.926 5.267 4.340 0.002 0.000 0.265 289 L C -1.192 175.895 176.870 0.361 0.000 1.011 289 L CA -1.166 53.892 54.840 0.362 0.000 0.913 289 L CB 1.927 44.033 42.059 0.078 0.000 1.490 289 L HN 0.984 nan 8.230 nan 0.000 0.410 290 V N 0.716 120.915 119.914 0.474 0.000 3.167 290 V HA 0.549 4.670 4.120 0.002 0.000 0.293 290 V C -1.353 174.999 176.094 0.429 0.000 1.379 290 V CA -0.479 62.017 62.300 0.326 0.000 1.019 290 V CB 2.837 34.826 31.823 0.277 0.000 1.115 290 V HN 0.942 nan 8.190 nan 0.000 0.442 291 R N 3.030 123.716 120.500 0.310 0.000 2.338 291 R HA 0.807 5.148 4.340 0.002 0.000 0.317 291 R C -0.438 175.945 176.300 0.139 0.000 0.968 291 R CA -0.042 56.237 56.100 0.298 0.000 0.849 291 R CB 1.549 32.027 30.300 0.296 0.000 1.128 291 R HN 0.918 nan 8.270 nan 0.000 0.448 292 A N 4.319 127.192 122.820 0.087 0.000 2.260 292 A HA 0.309 4.630 4.320 0.002 0.000 0.314 292 A C -1.163 176.266 177.584 -0.259 0.000 1.257 292 A CA -0.727 51.231 52.037 -0.132 0.000 0.871 292 A CB 0.712 19.642 19.000 -0.118 0.000 1.166 292 A HN 0.690 nan 8.150 nan 0.000 0.522 293 D N 2.120 122.276 120.400 -0.406 0.000 2.303 293 D HA 0.588 5.230 4.640 0.002 0.000 0.236 293 D C -0.752 175.205 176.300 -0.573 0.000 1.068 293 D CA 0.427 54.239 54.000 -0.313 0.000 0.830 293 D CB 0.979 41.653 40.800 -0.210 0.000 1.109 293 D HN 0.329 nan 8.370 nan 0.000 0.496 294 F N 0.749 120.574 119.950 -0.207 0.000 2.541 294 F HA 0.538 5.066 4.527 0.002 0.000 0.331 294 F C 0.119 175.764 175.800 -0.258 0.000 1.057 294 F CA -1.023 56.840 58.000 -0.228 0.000 0.975 294 F CB 1.319 40.260 39.000 -0.098 0.000 1.246 294 F HN 0.133 nan 8.300 nan 0.000 0.484 295 F N 1.101 121.220 119.950 0.281 0.000 2.444 295 F HA 0.648 5.176 4.527 0.002 0.000 0.342 295 F C -0.671 175.253 175.800 0.208 0.000 1.121 295 F CA -1.050 57.080 58.000 0.216 0.000 0.997 295 F CB 1.733 40.876 39.000 0.238 0.000 1.130 295 F HN -0.073 nan 8.300 nan 0.000 0.454 296 V N 2.282 122.385 119.914 0.314 0.000 2.447 296 V HA 0.286 4.407 4.120 0.002 0.000 0.292 296 V C 0.013 176.191 176.094 0.140 0.000 1.021 296 V CA -0.906 61.490 62.300 0.161 0.000 0.850 296 V CB 1.569 33.432 31.823 0.066 0.000 1.005 296 V HN 0.867 nan 8.190 nan 0.000 0.426 297 T N 0.481 115.112 114.554 0.128 0.000 2.788 297 T HA 0.263 4.614 4.350 0.002 0.000 0.280 297 T C 1.219 175.958 174.700 0.064 0.000 0.984 297 T CA 0.219 62.385 62.100 0.111 0.000 0.972 297 T CB 1.089 70.035 68.868 0.130 0.000 1.039 297 T HN 0.856 nan 8.240 nan 0.000 0.530 298 E N 0.066 120.297 120.200 0.053 0.000 2.204 298 E HA -0.206 4.146 4.350 0.002 0.000 0.195 298 E C 1.301 177.916 176.600 0.024 0.000 0.990 298 E CA 1.403 57.823 56.400 0.034 0.000 0.821 298 E CB -0.318 29.401 29.700 0.031 0.000 0.750 298 E HN 0.742 nan 8.360 nan 0.000 0.477 299 D N 0.756 121.173 120.400 0.028 0.000 2.324 299 D HA -0.089 4.552 4.640 0.002 0.000 0.235 299 D C -0.518 175.784 176.300 0.003 0.000 1.095 299 D CA 0.428 54.438 54.000 0.017 0.000 0.871 299 D CB -0.887 39.928 40.800 0.026 0.000 0.906 299 D HN 0.365 nan 8.370 nan 0.000 0.522 300 N N -0.355 118.346 118.700 0.001 0.000 2.725 300 N HA -0.196 4.545 4.740 0.002 0.000 0.249 300 N C -0.877 174.600 175.510 -0.054 0.000 1.103 300 N CA 0.339 53.374 53.050 -0.024 0.000 0.707 300 N CB -0.544 37.923 38.487 -0.033 0.000 1.043 300 N HN 0.271 nan 8.380 nan 0.000 0.553 301 Q N 0.435 120.204 119.800 -0.051 0.000 2.293 301 Q HA 0.449 4.790 4.340 0.002 0.000 0.251 301 Q C 0.290 176.137 176.000 -0.255 0.000 0.930 301 Q CA 0.213 55.921 55.803 -0.158 0.000 0.893 301 Q CB 1.062 29.733 28.738 -0.112 0.000 1.215 301 Q HN 0.369 nan 8.270 nan 0.000 0.425 302 I N 3.104 123.422 120.570 -0.420 0.000 2.406 302 I HA 0.325 4.496 4.170 0.002 0.000 0.290 302 I C -1.026 174.804 176.117 -0.479 0.000 0.999 302 I CA -0.759 60.366 61.300 -0.293 0.000 1.124 302 I CB 0.977 38.858 38.000 -0.198 0.000 1.289 302 I HN 0.446 nan 8.210 nan 0.000 0.441 303 Y N 5.726 126.154 120.300 0.213 0.000 2.462 303 Y HA 0.498 5.049 4.550 0.002 0.000 0.346 303 Y C -0.103 175.906 175.900 0.181 0.000 0.976 303 Y CA -0.861 57.362 58.100 0.205 0.000 1.044 303 Y CB 2.015 40.624 38.460 0.248 0.000 1.230 303 Y HN 0.403 nan 8.280 nan 0.000 0.455 304 I N 2.490 123.171 120.570 0.186 0.000 2.416 304 I HA 0.097 4.269 4.170 0.002 0.000 0.288 304 I C 0.549 176.549 176.117 -0.196 0.000 1.051 304 I CA 0.220 61.387 61.300 -0.221 0.000 1.375 304 I CB 0.707 38.394 38.000 -0.523 0.000 1.407 304 I HN 0.829 nan 8.210 nan 0.000 0.516 305 N N 5.889 124.330 118.700 -0.432 0.000 2.240 305 N HA 0.002 4.743 4.740 0.002 0.000 0.187 305 N C -0.444 174.964 175.510 -0.169 0.000 1.042 305 N CA 1.196 53.991 53.050 -0.425 0.000 0.861 305 N CB 0.285 38.208 38.487 -0.941 0.000 1.026 305 N HN 0.772 nan 8.380 nan 0.000 0.441 306 E N -2.182 117.907 120.200 -0.184 0.000 2.429 306 E HA 0.287 4.638 4.350 0.002 0.000 0.280 306 E C -1.416 175.177 176.600 -0.012 0.000 1.068 306 E CA -0.904 55.506 56.400 0.016 0.000 0.837 306 E CB 0.931 30.597 29.700 -0.057 0.000 1.357 306 E HN 0.115 nan 8.360 nan 0.000 0.455 307 T N -0.234 114.406 114.554 0.144 0.000 2.929 307 T HA 0.434 4.786 4.350 0.002 0.000 0.284 307 T C -0.192 174.531 174.700 0.038 0.000 1.014 307 T CA -0.947 61.203 62.100 0.083 0.000 1.051 307 T CB 1.047 70.018 68.868 0.172 0.000 1.028 307 T HN 0.436 nan 8.240 nan 0.000 0.485 308 N N 0.367 119.096 118.700 0.048 0.000 2.479 308 N HA 0.452 5.193 4.740 0.002 0.000 0.261 308 N C 0.703 176.253 175.510 0.066 0.000 0.979 308 N CA -0.616 52.466 53.050 0.054 0.000 0.930 308 N CB 1.477 40.005 38.487 0.068 0.000 1.172 308 N HN 0.780 nan 8.380 nan 0.000 0.499 309 A N 3.807 126.653 122.820 0.045 0.000 2.066 309 A HA 0.091 4.412 4.320 0.002 0.000 0.218 309 A C 0.913 178.515 177.584 0.030 0.000 1.157 309 A CA 0.988 53.041 52.037 0.027 0.000 0.670 309 A CB -0.032 18.971 19.000 0.006 0.000 0.804 309 A HN 0.692 nan 8.150 nan 0.000 0.453 310 M N 1.113 120.757 119.600 0.073 0.000 2.693 310 M HA 0.228 4.709 4.480 0.002 0.000 0.224 310 M C -2.805 173.520 176.300 0.040 0.000 1.149 310 M CA -1.618 53.705 55.300 0.038 0.000 0.622 310 M CB 1.730 34.374 32.600 0.072 0.000 1.443 310 M HN 0.019 nan 8.290 nan 0.000 0.431 311 P HA 0.115 nan 4.420 nan 0.000 0.272 311 P C 0.429 177.810 177.300 0.135 0.000 1.230 311 P CA 0.086 63.247 63.100 0.102 0.000 0.788 311 P CB 0.542 32.322 31.700 0.134 0.000 0.949 312 G N 0.509 109.396 108.800 0.145 0.000 2.287 312 G HA2 0.011 3.972 3.960 0.002 0.000 0.235 312 G HA3 0.011 3.972 3.960 0.002 0.000 0.235 312 G C -0.541 174.515 174.900 0.260 0.000 1.258 312 G CA -0.147 45.046 45.100 0.155 0.000 0.884 312 G HN 0.529 nan 8.290 nan 0.000 0.518 313 F N 1.248 121.233 119.950 0.057 0.000 2.837 313 F HA 0.298 4.827 4.527 0.002 0.000 0.328 313 F C 1.217 177.077 175.800 0.100 0.000 1.173 313 F CA -0.459 57.608 58.000 0.112 0.000 1.160 313 F CB 0.615 39.665 39.000 0.082 0.000 1.115 313 F HN 0.494 nan 8.300 nan 0.000 0.512 314 T N -0.041 114.485 114.554 -0.047 0.000 2.860 314 T HA 0.368 4.719 4.350 0.002 0.000 0.299 314 T C 1.581 175.929 174.700 -0.586 0.000 1.045 314 T CA 0.570 62.563 62.100 -0.178 0.000 1.071 314 T CB 1.423 70.252 68.868 -0.066 0.000 0.985 314 T HN 0.329 nan 8.240 nan 0.000 0.537 315 A N 2.503 124.745 122.820 -0.965 0.000 2.032 315 A HA -0.050 4.271 4.320 0.002 0.000 0.221 315 A C 1.335 178.095 177.584 -1.373 0.000 1.165 315 A CA 1.637 52.671 52.037 -1.672 0.000 0.645 315 A CB -0.676 17.344 19.000 -1.633 0.000 0.807 315 A HN 0.819 nan 8.150 nan 0.000 0.453 316 F N -0.262 119.497 119.950 -0.317 0.000 2.639 316 F HA 0.234 4.762 4.527 0.002 0.000 0.302 316 F C 0.924 176.649 175.800 -0.124 0.000 1.097 316 F CA -0.319 57.567 58.000 -0.189 0.000 1.294 316 F CB 0.188 39.109 39.000 -0.131 0.000 1.027 316 F HN -0.082 nan 8.300 nan 0.000 0.550 317 S N 0.757 116.423 115.700 -0.056 0.000 2.645 317 S HA 0.113 4.584 4.470 0.002 0.000 0.266 317 S C 1.279 175.900 174.600 0.034 0.000 1.258 317 S CA -0.599 57.614 58.200 0.021 0.000 0.990 317 S CB 1.164 64.389 63.200 0.042 0.000 0.967 317 S HN 0.300 nan 8.310 nan 0.000 0.556 318 M N 1.380 121.026 119.600 0.076 0.000 2.086 318 M HA -0.119 4.363 4.480 0.002 0.000 0.261 318 M C 1.728 178.080 176.300 0.088 0.000 1.067 318 M CA 1.810 57.151 55.300 0.069 0.000 1.116 318 M CB -0.810 31.837 32.600 0.079 0.000 1.348 318 M HN 0.798 nan 8.290 nan 0.000 0.407 319 Y N 0.581 120.930 120.300 0.082 0.000 2.070 319 Y HA -0.170 4.381 4.550 0.002 0.000 0.280 319 Y C -0.907 175.102 175.900 0.182 0.000 1.148 319 Y CA 2.512 60.711 58.100 0.164 0.000 1.125 319 Y CB -1.722 36.908 38.460 0.284 0.000 0.975 319 Y HN 0.251 nan 8.280 nan 0.000 0.492 320 P HA -0.180 nan 4.420 nan 0.000 0.216 320 P C 1.219 178.545 177.300 0.043 0.000 1.150 320 P CA 1.908 65.080 63.100 0.120 0.000 0.837 320 P CB -0.026 31.555 31.700 -0.199 0.000 0.786 321 K N -0.480 119.903 120.400 -0.029 0.000 2.097 321 K HA -0.031 4.290 4.320 0.002 0.000 0.206 321 K C 2.123 178.698 176.600 -0.041 0.000 1.049 321 K CA 0.990 57.262 56.287 -0.025 0.000 0.933 321 K CB -1.086 31.405 32.500 -0.014 0.000 0.717 321 K HN 0.266 nan 8.250 nan 0.000 0.442 322 L N -1.249 119.903 121.223 -0.118 0.000 2.046 322 L HA -0.173 4.168 4.340 0.002 0.000 0.208 322 L C 2.337 179.007 176.870 -0.333 0.000 1.077 322 L CA 1.412 56.100 54.840 -0.253 0.000 0.747 322 L CB -0.434 41.389 42.059 -0.393 0.000 0.896 322 L HN 0.250 nan 8.230 nan 0.000 0.432 323 W N 0.459 121.681 121.300 -0.130 0.000 2.388 323 W HA -0.142 4.519 4.660 0.002 0.000 0.294 323 W C 2.547 179.058 176.519 -0.014 0.000 1.212 323 W CA 0.622 57.922 57.345 -0.076 0.000 1.271 323 W CB -0.052 29.369 29.460 -0.065 0.000 1.126 323 W HN 0.122 nan 8.180 nan 0.000 0.535 324 E N 0.078 120.390 120.200 0.187 0.000 2.077 324 E HA -0.276 4.075 4.350 0.002 0.000 0.193 324 E C 1.730 178.390 176.600 0.099 0.000 0.989 324 E CA 1.419 57.897 56.400 0.130 0.000 0.800 324 E CB -0.477 29.266 29.700 0.073 0.000 0.746 324 E HN 0.228 nan 8.360 nan 0.000 0.452 325 N N 0.245 118.980 118.700 0.058 0.000 2.205 325 N HA -0.161 4.581 4.740 0.002 0.000 0.186 325 N C 1.383 176.949 175.510 0.093 0.000 1.015 325 N CA 1.148 54.228 53.050 0.052 0.000 0.862 325 N CB 0.120 38.620 38.487 0.022 0.000 0.986 325 N HN 0.039 nan 8.380 nan 0.000 0.429 326 M N -1.201 118.462 119.600 0.104 0.000 2.556 326 M HA 0.306 4.787 4.480 0.002 0.000 0.245 326 M C 1.203 177.609 176.300 0.178 0.000 1.128 326 M CA 0.756 56.146 55.300 0.150 0.000 1.069 326 M CB -0.660 32.030 32.600 0.150 0.000 1.469 326 M HN 0.308 nan 8.290 nan 0.000 0.494 327 G N 1.535 110.433 108.800 0.163 0.000 2.138 327 G HA2 -0.170 3.791 3.960 0.002 0.000 0.193 327 G HA3 -0.170 3.791 3.960 0.002 0.000 0.193 327 G C -0.428 174.556 174.900 0.139 0.000 0.998 327 G CA -0.301 44.877 45.100 0.130 0.000 0.668 327 G HN 0.380 nan 8.290 nan 0.000 0.516 328 L N 2.722 124.063 121.223 0.195 0.000 2.295 328 L HA 0.748 5.089 4.340 0.002 0.000 0.281 328 L C 0.866 177.832 176.870 0.160 0.000 1.018 328 L CA -0.286 54.650 54.840 0.161 0.000 0.841 328 L CB 1.151 43.319 42.059 0.181 0.000 1.218 328 L HN 0.584 nan 8.230 nan 0.000 0.424 329 S N 3.263 119.031 115.700 0.114 0.000 2.589 329 S HA 0.022 4.494 4.470 0.002 0.000 0.265 329 S C 1.201 175.894 174.600 0.155 0.000 1.342 329 S CA 0.126 58.398 58.200 0.120 0.000 1.005 329 S CB 0.222 63.474 63.200 0.088 0.000 0.909 329 S HN 0.680 nan 8.310 nan 0.000 0.555 330 Y N 2.426 122.722 120.300 -0.006 0.000 2.145 330 Y HA 0.010 4.561 4.550 0.002 0.000 0.286 330 Y C -0.951 174.951 175.900 0.004 0.000 1.145 330 Y CA 1.595 59.672 58.100 -0.039 0.000 1.148 330 Y CB -1.242 37.137 38.460 -0.134 0.000 0.981 330 Y HN 0.541 nan 8.280 nan 0.000 0.507 331 P HA -0.175 nan 4.420 nan 0.000 0.216 331 P C 0.864 178.161 177.300 -0.006 0.000 1.150 331 P CA 2.085 65.153 63.100 -0.054 0.000 0.837 331 P CB -0.042 31.664 31.700 0.011 0.000 0.786 332 E N -0.958 119.257 120.200 0.025 0.000 2.107 332 E HA -0.133 4.218 4.350 0.002 0.000 0.191 332 E C 1.897 178.502 176.600 0.007 0.000 0.982 332 E CA 0.516 56.931 56.400 0.025 0.000 0.809 332 E CB -0.643 29.072 29.700 0.026 0.000 0.756 332 E HN 0.103 nan 8.360 nan 0.000 0.459 333 L N 1.344 122.580 121.223 0.021 0.000 2.012 333 L HA -0.187 4.154 4.340 0.002 0.000 0.210 333 L C 2.054 178.980 176.870 0.093 0.000 1.073 333 L CA 1.604 56.467 54.840 0.038 0.000 0.748 333 L CB -0.334 41.822 42.059 0.162 0.000 0.891 333 L HN 0.093 nan 8.230 nan 0.000 0.431 334 I N -0.982 119.643 120.570 0.091 0.000 2.163 334 I HA -0.351 3.821 4.170 0.002 0.000 0.243 334 I C 2.290 178.432 176.117 0.042 0.000 1.085 334 I CA 1.869 63.246 61.300 0.129 0.000 1.347 334 I CB -0.776 37.207 38.000 -0.028 0.000 1.044 334 I HN 0.295 nan 8.210 nan 0.000 0.408 335 T N 0.332 114.915 114.554 0.048 0.000 2.665 335 T HA -0.264 4.087 4.350 0.002 0.000 0.268 335 T C 1.916 176.643 174.700 0.046 0.000 1.035 335 T CA 1.877 64.047 62.100 0.117 0.000 1.151 335 T CB -0.214 68.760 68.868 0.176 0.000 0.862 335 T HN 0.150 nan 8.240 nan 0.000 0.438 336 K N 1.187 121.584 120.400 -0.004 0.000 2.057 336 K HA 0.073 4.394 4.320 0.002 0.000 0.207 336 K C 2.075 178.627 176.600 -0.079 0.000 1.049 336 K CA 1.250 57.505 56.287 -0.054 0.000 0.931 336 K CB -0.805 31.623 32.500 -0.120 0.000 0.714 336 K HN 0.315 nan 8.250 nan 0.000 0.440 337 L N 0.251 121.416 121.223 -0.096 0.000 2.079 337 L HA -0.164 4.177 4.340 0.002 0.000 0.210 337 L C 2.361 179.078 176.870 -0.256 0.000 1.081 337 L CA 1.308 56.029 54.840 -0.199 0.000 0.752 337 L CB -0.363 41.519 42.059 -0.294 0.000 0.896 337 L HN 0.188 nan 8.230 nan 0.000 0.433 338 I N -0.840 119.607 120.570 -0.205 0.000 2.252 338 I HA -0.219 3.952 4.170 0.002 0.000 0.245 338 I C 2.518 178.584 176.117 -0.085 0.000 1.102 338 I CA 0.949 62.138 61.300 -0.186 0.000 1.385 338 I CB -0.235 37.644 38.000 -0.201 0.000 1.064 338 I HN 0.233 nan 8.210 nan 0.000 0.414 339 E N 0.678 120.862 120.200 -0.027 0.000 2.107 339 E HA -0.110 4.242 4.350 0.002 0.000 0.191 339 E C 2.360 178.938 176.600 -0.036 0.000 0.982 339 E CA 0.918 57.318 56.400 -0.001 0.000 0.809 339 E CB -0.236 29.476 29.700 0.019 0.000 0.756 339 E HN 0.479 nan 8.360 nan 0.000 0.459 340 L N 0.619 121.803 121.223 -0.065 0.000 2.012 340 L HA -0.220 4.121 4.340 0.002 0.000 0.210 340 L C 2.567 179.376 176.870 -0.102 0.000 1.073 340 L CA 1.386 56.184 54.840 -0.071 0.000 0.748 340 L CB -0.644 41.368 42.059 -0.079 0.000 0.891 340 L HN 0.070 nan 8.230 nan 0.000 0.431 341 A N 0.040 122.765 122.820 -0.158 0.000 1.892 341 A HA -0.273 4.048 4.320 0.002 0.000 0.218 341 A C 2.341 179.851 177.584 -0.124 0.000 1.188 341 A CA 2.092 54.006 52.037 -0.205 0.000 0.631 341 A CB -0.479 18.362 19.000 -0.265 0.000 0.822 341 A HN 0.329 nan 8.150 nan 0.000 0.447 342 K N -0.532 119.824 120.400 -0.073 0.000 2.032 342 K HA -0.188 4.133 4.320 0.002 0.000 0.209 342 K C 2.080 178.690 176.600 0.017 0.000 1.048 342 K CA 1.806 58.088 56.287 -0.009 0.000 0.927 342 K CB -0.228 32.278 32.500 0.010 0.000 0.712 342 K HN 0.658 nan 8.250 nan 0.000 0.441 343 E N 0.180 120.377 120.200 -0.005 0.000 2.058 343 E HA -0.234 4.117 4.350 0.002 0.000 0.194 343 E C 2.175 178.770 176.600 -0.008 0.000 0.997 343 E CA 1.106 57.507 56.400 0.001 0.000 0.801 343 E CB -0.082 29.619 29.700 0.002 0.000 0.746 343 E HN 0.201 nan 8.360 nan 0.000 0.450 344 R N 0.292 120.772 120.500 -0.032 0.000 2.091 344 R HA -0.205 4.136 4.340 0.002 0.000 0.238 344 R C 2.535 178.814 176.300 -0.034 0.000 1.136 344 R CA 1.701 57.770 56.100 -0.051 0.000 0.959 344 R CB -0.255 29.980 30.300 -0.107 0.000 0.856 344 R HN 0.323 nan 8.270 nan 0.000 0.437 345 H N 0.170 119.173 119.070 -0.113 0.000 2.395 345 H HA -0.059 4.498 4.556 0.002 0.000 0.299 345 H C 1.752 177.059 175.328 -0.035 0.000 1.070 345 H CA 1.755 57.755 56.048 -0.081 0.000 1.356 345 H CB 0.224 29.935 29.762 -0.085 0.000 1.401 345 H HN 0.387 nan 8.280 nan 0.000 0.524 346 Q N 0.247 120.052 119.800 0.008 0.000 2.061 346 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 346 Q C 1.931 177.891 176.000 -0.065 0.000 0.984 346 Q CA 1.849 57.635 55.803 -0.029 0.000 0.846 346 Q CB 0.082 28.828 28.738 0.013 0.000 0.902 346 Q HN 0.505 nan 8.270 nan 0.000 0.421 347 D N 0.327 120.699 120.400 -0.046 0.000 2.117 347 D HA -0.160 4.481 4.640 0.002 0.000 0.197 347 D C 1.613 177.882 176.300 -0.051 0.000 0.987 347 D CA 1.087 55.067 54.000 -0.034 0.000 0.829 347 D CB -0.197 40.593 40.800 -0.018 0.000 0.961 347 D HN 0.189 nan 8.370 nan 0.000 0.460 348 K N 0.723 121.070 120.400 -0.089 0.000 2.001 348 K HA -0.237 4.084 4.320 0.002 0.000 0.214 348 K C 2.019 178.561 176.600 -0.098 0.000 1.050 348 K CA 1.545 57.775 56.287 -0.096 0.000 0.934 348 K CB -0.034 32.383 32.500 -0.137 0.000 0.718 348 K HN 0.121 nan 8.250 nan 0.000 0.443 349 Q N 0.131 119.829 119.800 -0.170 0.000 2.119 349 Q HA -0.138 4.203 4.340 0.002 0.000 0.201 349 Q C 2.111 178.101 176.000 -0.015 0.000 0.972 349 Q CA 1.597 57.332 55.803 -0.113 0.000 0.847 349 Q CB 0.023 28.662 28.738 -0.166 0.000 0.903 349 Q HN 0.309 nan 8.270 nan 0.000 0.433 350 K N 0.601 120.993 120.400 -0.014 0.000 2.057 350 K HA -0.078 4.243 4.320 0.002 0.000 0.206 350 K C 1.736 178.390 176.600 0.089 0.000 1.050 350 K CA 1.059 57.374 56.287 0.046 0.000 0.935 350 K CB -0.040 32.474 32.500 0.022 0.000 0.715 350 K HN 0.226 nan 8.250 nan 0.000 0.439 351 N N 0.718 119.441 118.700 0.038 0.000 2.309 351 N HA -0.161 4.580 4.740 0.002 0.000 0.182 351 N C 1.725 177.254 175.510 0.032 0.000 1.018 351 N CA 0.700 53.767 53.050 0.029 0.000 0.876 351 N CB 0.096 38.587 38.487 0.006 0.000 0.972 351 N HN 0.190 nan 8.380 nan 0.000 0.434 352 K N 0.714 121.140 120.400 0.044 0.000 2.002 352 K HA -0.217 4.104 4.320 0.002 0.000 0.209 352 K C 2.068 178.723 176.600 0.091 0.000 1.048 352 K CA 1.189 57.510 56.287 0.057 0.000 0.930 352 K CB -0.314 32.219 32.500 0.054 0.000 0.714 352 K HN 0.106 nan 8.250 nan 0.000 0.438 353 Y N 2.278 122.575 120.300 -0.004 0.000 2.114 353 Y HA -0.288 4.264 4.550 0.002 0.000 0.282 353 Y C 1.896 177.797 175.900 0.003 0.000 1.165 353 Y CA 1.990 60.091 58.100 0.002 0.000 1.148 353 Y CB -0.043 38.412 38.460 -0.008 0.000 0.972 353 Y HN 0.038 nan 8.280 nan 0.000 0.504 354 K N 0.184 120.550 120.400 -0.057 0.000 2.057 354 K HA -0.130 4.191 4.320 0.002 0.000 0.206 354 K C 2.242 178.737 176.600 -0.175 0.000 1.050 354 K CA 1.786 57.980 56.287 -0.155 0.000 0.935 354 K CB -0.801 31.677 32.500 -0.037 0.000 0.715 354 K HN 0.444 nan 8.250 nan 0.000 0.439 355 I N 2.026 122.524 120.570 -0.118 0.000 2.142 355 I HA -0.283 3.888 4.170 0.002 0.000 0.240 355 I C 1.884 177.897 176.117 -0.173 0.000 1.078 355 I CA 1.373 62.573 61.300 -0.167 0.000 1.343 355 I CB -0.457 37.480 38.000 -0.106 0.000 1.046 355 I HN 0.075 nan 8.210 nan 0.000 0.405 356 D N 0.580 120.959 120.400 -0.035 0.000 2.133 356 D HA -0.251 4.390 4.640 0.002 0.000 0.192 356 D C 2.189 178.526 176.300 0.062 0.000 1.001 356 D CA 1.284 55.338 54.000 0.091 0.000 0.844 356 D CB -0.412 40.432 40.800 0.074 0.000 0.944 356 D HN 0.262 nan 8.370 nan 0.000 0.447 357 R N 0.554 120.941 120.500 -0.189 0.000 2.075 357 R HA -0.116 4.225 4.340 0.002 0.000 0.232 357 R C 2.258 178.507 176.300 -0.085 0.000 1.126 357 R CA 1.451 57.416 56.100 -0.224 0.000 0.963 357 R CB -0.314 29.677 30.300 -0.514 0.000 0.858 357 R HN 0.101 nan 8.270 nan 0.000 0.435 358 S N -0.019 115.598 115.700 -0.138 0.000 2.353 358 S HA -0.196 4.276 4.470 0.002 0.000 0.222 358 S C 1.885 176.436 174.600 -0.083 0.000 1.035 358 S CA 1.256 59.375 58.200 -0.134 0.000 1.025 358 S CB -0.415 62.654 63.200 -0.219 0.000 0.902 358 S HN 0.507 nan 8.310 nan 0.000 0.440 359 H N 0.834 119.879 119.070 -0.041 0.000 2.390 359 H HA -0.004 4.553 4.556 0.002 0.000 0.298 359 H C 1.147 176.369 175.328 -0.176 0.000 1.106 359 H CA 1.503 57.490 56.048 -0.102 0.000 1.297 359 H CB -0.730 28.958 29.762 -0.123 0.000 1.375 359 H HN 0.562 nan 8.280 nan 0.000 0.509 360 H N 0.000 119.113 119.070 0.072 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 29.759 29.762 -0.004 0.000 1.292 360 H HN 0.000 nan 8.280 nan 0.000 0.496