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 2p9l_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYHSFLVEPI SCHAWNKDRT QIAICPNNHE VHIYEKSGNK WVQVHELKEH DATA SEQUENCE NGQVTGVDWA PDSNRIVTCG TDRNAYVWTL KGRTWKPTLV ILRINRAARC DATA SEQUENCE VRWAPNEKKF AVGSGSRVIS ICYFEQENDW WVCKHIKKPI RSTVLSLDWH DATA SEQUENCE PNSVLLAAGS CDFKCRIFSA YIKEVEERPA PTPWGSKMPF GELMFESSSS DATA SEQUENCE CGWVHGVCFS ANGSRVAWVS HDSTVCLADA DKKMAVATLA SETLPLLAVT DATA SEQUENCE FITESSLVAA GHDCFPVLFT YDSAAGKLSF GGRLDVPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXAGL DSLHKNSVSQ ISVLSGGKAK CSQFCTTGMD DATA SEQUENCE GGMSIWDVRS LESALKDLKI V 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.446 177.584 -0.229 0.000 1.274 2 A CA 0.000 51.875 52.037 -0.270 0.000 0.836 2 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 3 Y N 1.981 122.121 120.300 -0.266 0.000 2.361 3 Y HA 0.752 5.303 4.550 0.001 0.000 0.332 3 Y C -0.160 175.671 175.900 -0.114 0.000 1.101 3 Y CA -0.236 57.724 58.100 -0.233 0.000 1.137 3 Y CB 1.194 39.495 38.460 -0.265 0.000 1.207 3 Y HN 0.819 nan 8.280 nan 0.000 0.463 4 H N 2.390 120.980 119.070 -0.799 0.000 2.771 4 H HA 0.441 4.997 4.556 0.001 0.000 0.361 4 H C -1.553 173.151 175.328 -1.040 0.000 1.108 4 H CA -0.636 54.999 56.048 -0.689 0.000 1.201 4 H CB 1.817 31.196 29.762 -0.639 0.000 1.681 4 H HN 0.540 nan 8.280 nan 0.000 0.534 5 S N 4.858 119.776 115.700 -1.303 0.000 2.438 5 S HA 0.237 4.708 4.470 0.001 0.000 0.316 5 S C 0.105 174.112 174.600 -0.989 0.000 1.084 5 S CA -0.594 57.095 58.200 -0.853 0.000 1.107 5 S CB -0.148 62.894 63.200 -0.262 0.000 0.981 5 S HN 0.628 nan 8.310 nan 0.000 0.466 6 F N 4.739 124.345 119.950 -0.574 0.000 2.569 6 F HA 0.352 4.880 4.527 0.001 0.000 0.295 6 F C 0.756 176.423 175.800 -0.222 0.000 1.115 6 F CA 0.040 57.785 58.000 -0.426 0.000 1.450 6 F CB 0.310 39.026 39.000 -0.473 0.000 1.107 6 F HN 0.601 nan 8.300 nan 0.000 0.563 7 L N -4.223 117.000 121.223 -0.001 0.000 3.170 7 L HA 0.355 4.696 4.340 0.001 0.000 0.286 7 L C -0.025 176.855 176.870 0.016 0.000 1.006 7 L CA -1.007 53.844 54.840 0.019 0.000 0.993 7 L CB 1.511 43.593 42.059 0.039 0.000 1.549 7 L HN -0.323 nan 8.230 nan 0.000 0.387 8 V N -3.602 116.328 119.914 0.025 0.000 3.578 8 V HA 0.433 4.554 4.120 0.001 0.000 0.290 8 V C 0.510 176.626 176.094 0.037 0.000 1.376 8 V CA 0.092 62.414 62.300 0.037 0.000 1.083 8 V CB -0.381 31.461 31.823 0.032 0.000 0.911 8 V HN 0.703 nan 8.190 nan 0.000 0.433 9 E N 1.426 121.641 120.200 0.025 0.000 2.232 9 E HA 0.435 4.786 4.350 0.001 0.000 0.265 9 E C -2.690 173.920 176.600 0.016 0.000 1.001 9 E CA -2.397 54.013 56.400 0.016 0.000 0.870 9 E CB 0.994 30.695 29.700 0.001 0.000 1.175 9 E HN 0.176 nan 8.360 nan 0.000 0.407 10 P HA -0.007 nan 4.420 nan 0.000 0.267 10 P C -0.551 176.741 177.300 -0.013 0.000 1.201 10 P CA 0.556 63.660 63.100 0.007 0.000 0.775 10 P CB 0.408 32.106 31.700 -0.003 0.000 0.854 11 I N 1.937 122.503 120.570 -0.007 0.000 2.307 11 I HA 0.061 4.232 4.170 0.001 0.000 0.289 11 I C 1.221 177.322 176.117 -0.027 0.000 1.021 11 I CA 0.096 61.376 61.300 -0.033 0.000 1.224 11 I CB 0.971 38.966 38.000 -0.008 0.000 1.376 11 I HN 0.336 nan 8.210 nan 0.000 0.470 12 S N 4.533 120.200 115.700 -0.055 0.000 2.368 12 S HA -0.078 4.393 4.470 0.001 0.000 0.225 12 S C 0.415 174.988 174.600 -0.045 0.000 1.030 12 S CA 0.553 58.721 58.200 -0.053 0.000 0.999 12 S CB -0.165 62.991 63.200 -0.073 0.000 0.844 12 S HN 0.845 nan 8.310 nan 0.000 0.459 13 C N 0.249 119.520 119.300 -0.049 0.000 3.292 13 C HA 0.727 5.188 4.460 0.001 0.000 0.338 13 C C -0.810 174.165 174.990 -0.027 0.000 1.323 13 C CA -1.263 57.724 59.018 -0.052 0.000 1.232 13 C CB 1.116 28.802 27.740 -0.090 0.000 1.517 13 C HN 0.648 nan 8.230 nan 0.000 0.470 14 H N 0.465 119.512 119.070 -0.037 0.000 2.960 14 H HA 0.895 5.452 4.556 0.001 0.000 0.338 14 H C -1.041 174.303 175.328 0.027 0.000 1.261 14 H CA -0.299 55.706 56.048 -0.073 0.000 1.136 14 H CB 1.688 31.384 29.762 -0.109 0.000 1.875 14 H HN 1.908 nan 8.280 nan 0.000 0.550 15 A N 0.825 123.755 122.820 0.183 0.000 2.547 15 A HA 0.437 4.758 4.320 0.001 0.000 0.298 15 A C -2.308 175.519 177.584 0.405 0.000 1.062 15 A CA -0.775 51.459 52.037 0.329 0.000 0.748 15 A CB 0.775 19.956 19.000 0.301 0.000 1.288 15 A HN 0.559 nan 8.150 nan 0.000 0.396 16 W N 2.136 123.639 121.300 0.339 0.000 2.578 16 W HA 0.541 5.202 4.660 0.002 0.000 0.346 16 W C 0.699 177.044 176.519 -0.291 0.000 1.075 16 W CA -0.105 57.300 57.345 0.099 0.000 1.233 16 W CB 1.233 30.749 29.460 0.093 0.000 1.358 16 W HN 0.893 nan 8.180 nan 0.000 0.574 17 N N 0.859 119.185 118.700 -0.622 0.000 2.328 17 N HA 0.085 4.826 4.740 0.001 0.000 0.277 17 N C 0.909 176.188 175.510 -0.386 0.000 1.286 17 N CA -0.233 52.092 53.050 -1.208 0.000 0.949 17 N CB 0.201 37.905 38.487 -1.305 0.000 1.136 17 N HN 0.523 nan 8.380 nan 0.000 0.550 18 K N -1.024 119.193 120.400 -0.306 0.000 2.032 18 K HA -0.145 4.176 4.320 0.001 0.000 0.209 18 K C 0.132 176.695 176.600 -0.063 0.000 1.048 18 K CA 1.728 57.948 56.287 -0.112 0.000 0.927 18 K CB -0.172 32.288 32.500 -0.066 0.000 0.712 18 K HN 0.476 nan 8.250 nan 0.000 0.441 19 D N 0.243 120.608 120.400 -0.058 0.000 2.340 19 D HA -0.003 4.638 4.640 0.001 0.000 0.220 19 D C -0.265 176.030 176.300 -0.008 0.000 1.039 19 D CA 0.261 54.246 54.000 -0.024 0.000 0.866 19 D CB 0.336 41.133 40.800 -0.005 0.000 0.913 19 D HN 0.126 nan 8.370 nan 0.000 0.523 20 R N -0.587 119.925 120.500 0.020 0.000 3.423 20 R HA -0.138 4.203 4.340 0.001 0.000 0.271 20 R C 0.643 177.102 176.300 0.264 0.000 1.093 20 R CA 0.409 56.574 56.100 0.108 0.000 0.730 20 R CB -3.394 26.781 30.300 -0.209 0.000 1.190 20 R HN 0.138 nan 8.270 nan 0.000 0.437 21 T N -0.616 114.086 114.554 0.248 0.000 2.985 21 T HA 0.156 4.507 4.350 0.001 0.000 0.254 21 T C 0.238 175.132 174.700 0.323 0.000 1.021 21 T CA 0.575 62.816 62.100 0.234 0.000 0.957 21 T CB 0.511 69.447 68.868 0.113 0.000 1.047 21 T HN 0.264 nan 8.240 nan 0.000 0.511 22 Q N 0.747 120.737 119.800 0.316 0.000 2.315 22 Q HA 0.541 4.882 4.340 0.001 0.000 0.273 22 Q C -1.605 174.481 176.000 0.143 0.000 1.053 22 Q CA -0.497 55.481 55.803 0.292 0.000 0.817 22 Q CB 3.244 32.165 28.738 0.305 0.000 1.326 22 Q HN 0.286 nan 8.270 nan 0.000 0.423 23 I N 1.111 121.646 120.570 -0.057 0.000 2.433 23 I HA 0.674 4.845 4.170 0.001 0.000 0.292 23 I C -1.198 174.809 176.117 -0.184 0.000 1.001 23 I CA -0.669 60.296 61.300 -0.559 0.000 1.119 23 I CB 1.285 38.389 38.000 -1.492 0.000 1.289 23 I HN 0.759 nan 8.210 nan 0.000 0.438 24 A N 8.691 131.487 122.820 -0.040 0.000 2.276 24 A HA 0.730 5.051 4.320 0.001 0.000 0.316 24 A C -0.543 176.932 177.584 -0.182 0.000 1.229 24 A CA -0.567 51.410 52.037 -0.100 0.000 0.851 24 A CB 0.467 19.369 19.000 -0.164 0.000 1.165 24 A HN 0.749 nan 8.150 nan 0.000 0.513 25 I N -0.733 119.700 120.570 -0.228 0.000 3.002 25 I HA 0.754 4.925 4.170 0.001 0.000 0.310 25 I C -0.702 175.274 176.117 -0.235 0.000 1.087 25 I CA -1.010 60.146 61.300 -0.239 0.000 1.017 25 I CB 2.053 39.820 38.000 -0.387 0.000 1.226 25 I HN 0.502 nan 8.210 nan 0.000 0.443 26 C N 5.189 124.362 119.300 -0.212 0.000 2.291 26 C HA 0.568 5.029 4.460 0.001 0.000 0.322 26 C C -2.156 172.704 174.990 -0.218 0.000 1.205 26 C CA -1.702 57.180 59.018 -0.228 0.000 1.495 26 C CB 0.818 28.456 27.740 -0.169 0.000 2.127 26 C HN 0.673 nan 8.230 nan 0.000 0.452 27 P HA 0.119 nan 4.420 nan 0.000 0.225 27 P C 0.029 177.243 177.300 -0.144 0.000 1.768 27 P CA 0.566 63.540 63.100 -0.211 0.000 0.943 27 P CB -0.542 31.000 31.700 -0.263 0.000 1.936 28 N N 1.550 120.184 118.700 -0.111 0.000 2.735 28 N HA -0.201 4.540 4.740 0.001 0.000 0.248 28 N C -0.408 175.061 175.510 -0.068 0.000 1.083 28 N CA 1.274 54.281 53.050 -0.071 0.000 0.703 28 N CB -1.349 37.109 38.487 -0.048 0.000 1.005 28 N HN 0.534 nan 8.380 nan 0.000 0.550 29 N N -2.609 116.043 118.700 -0.080 0.000 3.344 29 N HA 0.328 5.069 4.740 0.001 0.000 0.296 29 N C 0.078 175.629 175.510 0.068 0.000 1.571 29 N CA -0.585 52.426 53.050 -0.064 0.000 0.844 29 N CB 0.022 38.415 38.487 -0.157 0.000 1.718 29 N HN -0.089 nan 8.380 nan 0.000 0.589 30 H N -0.841 118.199 119.070 -0.049 0.000 2.563 30 H HA 0.267 4.824 4.556 0.001 0.000 0.272 30 H C -0.365 174.957 175.328 -0.010 0.000 1.005 30 H CA 0.340 56.379 56.048 -0.014 0.000 1.171 30 H CB -0.286 29.496 29.762 0.033 0.000 1.351 30 H HN 0.539 nan 8.280 nan 0.000 0.602 31 E N -0.063 120.156 120.200 0.031 0.000 2.264 31 E HA 0.546 4.896 4.350 0.001 0.000 0.260 31 E C -0.708 175.797 176.600 -0.159 0.000 0.961 31 E CA -1.076 55.308 56.400 -0.026 0.000 0.834 31 E CB 2.630 32.347 29.700 0.029 0.000 1.230 31 E HN -0.195 nan 8.360 nan 0.000 0.412 32 V N 2.115 121.927 119.914 -0.169 0.000 2.407 32 V HA 0.190 4.311 4.120 0.001 0.000 0.291 32 V C -1.119 174.918 176.094 -0.096 0.000 1.018 32 V CA -0.824 61.322 62.300 -0.257 0.000 0.842 32 V CB 0.968 32.527 31.823 -0.441 0.000 0.996 32 V HN 0.552 nan 8.190 nan 0.000 0.426 33 H N 4.725 123.658 119.070 -0.229 0.000 2.488 33 H HA 0.582 5.139 4.556 0.001 0.000 0.322 33 H C -0.230 174.971 175.328 -0.210 0.000 1.078 33 H CA -0.921 55.001 56.048 -0.210 0.000 1.260 33 H CB 1.427 31.145 29.762 -0.074 0.000 1.425 33 H HN 0.483 nan 8.280 nan 0.000 0.471 34 I N 4.303 124.792 120.570 -0.135 0.000 2.321 34 I HA 0.174 4.345 4.170 0.001 0.000 0.291 34 I C -0.535 175.529 176.117 -0.089 0.000 0.998 34 I CA -0.536 60.733 61.300 -0.052 0.000 1.227 34 I CB 0.510 38.525 38.000 0.025 0.000 1.368 34 I HN 0.387 nan 8.210 nan 0.000 0.466 35 Y N 4.504 124.791 120.300 -0.021 0.000 2.528 35 Y HA 0.559 5.110 4.550 0.002 0.000 0.335 35 Y C 0.128 176.239 175.900 0.353 0.000 1.093 35 Y CA -0.667 57.514 58.100 0.135 0.000 1.134 35 Y CB 1.669 40.180 38.460 0.086 0.000 1.253 35 Y HN 0.475 nan 8.280 nan 0.000 0.478 36 E N 1.342 121.894 120.200 0.587 0.000 2.356 36 E HA 0.370 4.721 4.350 0.001 0.000 0.275 36 E C -1.665 175.048 176.600 0.188 0.000 0.904 36 E CA -0.949 55.699 56.400 0.413 0.000 0.757 36 E CB 1.558 31.389 29.700 0.219 0.000 1.232 36 E HN 0.541 nan 8.360 nan 0.000 0.442 37 K N 1.159 121.451 120.400 -0.180 0.000 2.174 37 K HA 0.317 4.638 4.320 0.001 0.000 0.275 37 K C -0.773 175.701 176.600 -0.210 0.000 1.015 37 K CA -0.392 55.618 56.287 -0.461 0.000 0.933 37 K CB 1.640 33.671 32.500 -0.782 0.000 1.025 37 K HN 0.207 nan 8.250 nan 0.000 0.463 38 S N 1.574 117.161 115.700 -0.189 0.000 2.718 38 S HA 0.475 4.946 4.470 0.001 0.000 0.294 38 S C 0.274 174.796 174.600 -0.129 0.000 1.157 38 S CA 0.362 58.497 58.200 -0.108 0.000 1.121 38 S CB 0.366 63.533 63.200 -0.054 0.000 1.015 38 S HN 0.953 nan 8.310 nan 0.000 0.479 39 G N 5.309 114.033 108.800 -0.125 0.000 2.565 39 G HA2 -0.307 3.654 3.960 0.001 0.000 0.295 39 G HA3 -0.307 3.654 3.960 0.001 0.000 0.295 39 G C 0.244 175.039 174.900 -0.176 0.000 1.165 39 G CA 0.605 45.634 45.100 -0.118 0.000 0.977 39 G HN 0.661 nan 8.290 nan 0.000 0.546 40 N N 1.151 119.753 118.700 -0.163 0.000 2.275 40 N HA 0.300 5.040 4.740 0.001 0.000 0.236 40 N C -0.232 175.131 175.510 -0.245 0.000 1.154 40 N CA -0.023 52.901 53.050 -0.209 0.000 0.866 40 N CB 0.509 38.916 38.487 -0.133 0.000 1.093 40 N HN 0.224 nan 8.380 nan 0.000 0.515 41 K N -0.329 119.927 120.400 -0.239 0.000 2.208 41 K HA 0.324 4.645 4.320 0.001 0.000 0.247 41 K C -0.923 175.526 176.600 -0.252 0.000 0.953 41 K CA -0.461 55.724 56.287 -0.169 0.000 0.837 41 K CB 1.367 33.842 32.500 -0.042 0.000 1.131 41 K HN 0.044 nan 8.250 nan 0.000 0.431 42 W N 1.125 122.394 121.300 -0.051 0.000 2.390 42 W HA 0.388 5.049 4.660 0.001 0.000 0.312 42 W C -0.264 176.389 176.519 0.223 0.000 1.123 42 W CA -0.619 56.757 57.345 0.053 0.000 1.202 42 W CB 1.372 30.770 29.460 -0.103 0.000 1.251 42 W HN 0.016 nan 8.180 nan 0.000 0.511 43 V N 3.442 123.648 119.914 0.488 0.000 2.604 43 V HA 0.243 4.364 4.120 0.001 0.000 0.305 43 V C -0.189 176.015 176.094 0.182 0.000 1.043 43 V CA -1.285 61.192 62.300 0.294 0.000 0.888 43 V CB 1.621 33.513 31.823 0.116 0.000 0.995 43 V HN 0.462 nan 8.190 nan 0.000 0.429 44 Q N 2.193 121.927 119.800 -0.110 0.000 2.295 44 Q HA 0.312 4.653 4.340 0.001 0.000 0.259 44 Q C 0.470 176.263 176.000 -0.346 0.000 0.976 44 Q CA -0.194 55.230 55.803 -0.632 0.000 0.923 44 Q CB 1.575 29.851 28.738 -0.771 0.000 1.185 44 Q HN 0.838 nan 8.270 nan 0.000 0.410 45 V N 0.751 120.460 119.914 -0.342 0.000 3.621 45 V HA 0.336 4.457 4.120 0.001 0.000 0.263 45 V C 0.128 175.827 176.094 -0.658 0.000 1.272 45 V CA 0.154 62.206 62.300 -0.413 0.000 1.080 45 V CB 0.173 31.776 31.823 -0.366 0.000 0.816 45 V HN 0.706 nan 8.190 nan 0.000 0.451 46 H N 0.174 119.169 119.070 -0.126 0.000 3.046 46 H HA 0.654 5.211 4.556 0.001 0.000 0.361 46 H C -1.386 173.805 175.328 -0.228 0.000 1.235 46 H CA -0.510 55.482 56.048 -0.094 0.000 1.146 46 H CB 2.139 31.918 29.762 0.028 0.000 1.859 46 H HN 0.362 nan 8.280 nan 0.000 0.548 47 E N 2.090 122.260 120.200 -0.050 0.000 2.255 47 E HA 0.219 4.570 4.350 0.001 0.000 0.256 47 E C -0.919 175.609 176.600 -0.120 0.000 0.887 47 E CA -0.877 55.448 56.400 -0.126 0.000 0.782 47 E CB 1.954 31.549 29.700 -0.175 0.000 1.214 47 E HN 0.113 nan 8.360 nan 0.000 0.417 48 L N 4.019 125.071 121.223 -0.285 0.000 2.261 48 L HA 0.275 4.616 4.340 0.001 0.000 0.289 48 L C -0.207 176.542 176.870 -0.202 0.000 1.059 48 L CA 0.040 54.563 54.840 -0.529 0.000 0.816 48 L CB 0.283 41.477 42.059 -1.442 0.000 1.191 48 L HN 0.271 nan 8.230 nan 0.000 0.431 49 K N 3.480 123.909 120.400 0.048 0.000 2.507 49 K HA 0.443 4.764 4.320 0.001 0.000 0.253 49 K C 0.073 176.760 176.600 0.146 0.000 0.969 49 K CA -0.316 56.038 56.287 0.112 0.000 0.908 49 K CB 2.220 34.768 32.500 0.081 0.000 1.127 49 K HN 0.346 nan 8.250 nan 0.000 0.437 50 E N 0.344 120.597 120.200 0.088 0.000 2.820 50 E HA 0.055 4.405 4.350 0.001 0.000 0.210 50 E C -0.276 176.186 176.600 -0.229 0.000 1.005 50 E CA 0.230 56.498 56.400 -0.220 0.000 1.678 50 E CB 0.366 29.626 29.700 -0.734 0.000 2.013 50 E HN 0.496 nan 8.360 nan 0.000 1.011 51 H N 0.651 119.673 119.070 -0.080 0.000 2.948 51 H HA 0.065 4.622 4.556 0.001 0.000 0.351 51 H C 0.107 175.439 175.328 0.007 0.000 1.079 51 H CA 0.998 57.084 56.048 0.062 0.000 1.407 51 H CB 0.926 30.748 29.762 0.100 0.000 1.373 51 H HN 0.087 nan 8.280 nan 0.000 0.605 52 N N 0.454 119.206 118.700 0.086 0.000 2.214 52 N HA 0.138 4.879 4.740 0.001 0.000 0.214 52 N C -0.091 175.124 175.510 -0.492 0.000 1.132 52 N CA -0.022 52.981 53.050 -0.078 0.000 0.856 52 N CB 0.745 39.232 38.487 0.001 0.000 1.020 52 N HN 0.713 nan 8.380 nan 0.000 0.509 53 G N -1.079 107.342 108.800 -0.631 0.000 2.708 53 G HA2 0.301 4.262 3.960 0.001 0.000 0.289 53 G HA3 0.301 4.262 3.960 0.001 0.000 0.289 53 G C -1.266 173.327 174.900 -0.511 0.000 1.416 53 G CA -0.643 43.983 45.100 -0.790 0.000 0.829 53 G HN 0.109 nan 8.290 nan 0.000 0.480 54 Q N -0.340 119.379 119.800 -0.134 0.000 2.330 54 Q HA 0.244 4.585 4.340 0.001 0.000 0.279 54 Q C -0.019 175.910 176.000 -0.118 0.000 1.024 54 Q CA -0.035 55.791 55.803 0.039 0.000 0.900 54 Q CB 1.707 30.470 28.738 0.041 0.000 1.221 54 Q HN 0.232 nan 8.270 nan 0.000 0.396 55 V N 2.739 122.569 119.914 -0.141 0.000 2.555 55 V HA 0.015 4.135 4.120 0.001 0.000 0.286 55 V C 1.247 177.236 176.094 -0.175 0.000 1.044 55 V CA 0.615 62.760 62.300 -0.258 0.000 1.026 55 V CB 1.050 32.730 31.823 -0.239 0.000 0.981 55 V HN 1.033 nan 8.190 nan 0.000 0.480 56 T N 0.375 114.822 114.554 -0.177 0.000 3.010 56 T HA 0.400 4.751 4.350 0.001 0.000 0.257 56 T C 0.567 175.204 174.700 -0.105 0.000 1.020 56 T CA 0.398 62.426 62.100 -0.120 0.000 0.938 56 T CB 0.541 69.347 68.868 -0.104 0.000 1.049 56 T HN 0.941 nan 8.240 nan 0.000 0.522 57 G N 0.470 109.197 108.800 -0.121 0.000 2.766 57 G HA2 0.560 4.520 3.960 0.001 0.000 0.297 57 G HA3 0.560 4.520 3.960 0.001 0.000 0.297 57 G C -1.836 173.003 174.900 -0.103 0.000 1.431 57 G CA -0.579 44.465 45.100 -0.095 0.000 1.042 57 G HN 0.283 nan 8.290 nan 0.000 0.542 58 V N 1.072 120.935 119.914 -0.085 0.000 2.760 58 V HA 0.759 4.880 4.120 0.001 0.000 0.309 58 V C -1.248 174.850 176.094 0.006 0.000 1.077 58 V CA -0.740 61.514 62.300 -0.078 0.000 0.910 58 V CB 2.281 34.037 31.823 -0.111 0.000 1.008 58 V HN 0.811 nan 8.190 nan 0.000 0.424 59 D N 1.617 122.053 120.400 0.061 0.000 2.857 59 D HA 0.429 5.070 4.640 0.001 0.000 0.227 59 D C -1.899 174.695 176.300 0.489 0.000 1.192 59 D CA -0.284 53.880 54.000 0.273 0.000 0.857 59 D CB 2.108 43.076 40.800 0.281 0.000 1.645 59 D HN 0.484 nan 8.370 nan 0.000 0.482 60 W N 3.733 125.235 121.300 0.337 0.000 2.411 60 W HA 0.679 5.339 4.660 0.001 0.000 0.317 60 W C -0.907 175.686 176.519 0.124 0.000 1.030 60 W CA -1.256 56.236 57.345 0.245 0.000 1.239 60 W CB 1.119 30.676 29.460 0.160 0.000 1.304 60 W HN 0.509 nan 8.180 nan 0.000 0.437 61 A N 9.470 132.348 122.820 0.096 0.000 2.395 61 A HA 0.263 4.584 4.320 0.001 0.000 0.286 61 A C -1.039 176.564 177.584 0.032 0.000 1.193 61 A CA -0.899 50.958 52.037 -0.301 0.000 0.852 61 A CB 0.209 18.528 19.000 -1.135 0.000 1.118 61 A HN 0.483 nan 8.150 nan 0.000 0.524 62 P HA -0.233 nan 4.420 nan 0.000 0.214 62 P C 0.385 177.695 177.300 0.016 0.000 1.169 62 P CA 1.731 64.841 63.100 0.017 0.000 0.908 62 P CB 0.219 31.931 31.700 0.019 0.000 0.791 63 D N -0.294 120.104 120.400 -0.003 0.000 2.137 63 D HA -0.076 4.565 4.640 0.001 0.000 0.202 63 D C 2.128 178.434 176.300 0.011 0.000 0.970 63 D CA 1.690 55.692 54.000 0.003 0.000 0.837 63 D CB -0.648 40.148 40.800 -0.006 0.000 0.981 63 D HN 0.310 nan 8.370 nan 0.000 0.475 64 S N 0.073 115.759 115.700 -0.023 0.000 2.603 64 S HA -0.085 4.386 4.470 0.001 0.000 0.220 64 S C 0.798 175.443 174.600 0.075 0.000 0.967 64 S CA -0.111 58.082 58.200 -0.011 0.000 0.920 64 S CB -0.534 62.613 63.200 -0.089 0.000 0.773 64 S HN 0.253 nan 8.310 nan 0.000 0.529 65 N N 1.385 120.184 118.700 0.163 0.000 2.699 65 N HA -0.188 4.552 4.740 0.001 0.000 0.256 65 N C -1.006 174.800 175.510 0.494 0.000 0.993 65 N CA 0.380 53.684 53.050 0.423 0.000 0.759 65 N CB -0.507 38.201 38.487 0.369 0.000 0.906 65 N HN 0.614 nan 8.380 nan 0.000 0.541 66 R N 0.757 121.444 120.500 0.311 0.000 2.599 66 R HA 0.539 4.880 4.340 0.001 0.000 0.295 66 R C -0.159 176.275 176.300 0.223 0.000 0.963 66 R CA -0.665 55.612 56.100 0.295 0.000 0.883 66 R CB 1.445 31.866 30.300 0.203 0.000 1.171 66 R HN 0.163 nan 8.270 nan 0.000 0.450 67 I N 2.698 123.319 120.570 0.086 0.000 2.359 67 I HA 0.283 4.454 4.170 0.001 0.000 0.294 67 I C -0.358 175.893 176.117 0.223 0.000 0.987 67 I CA -0.857 60.374 61.300 -0.115 0.000 1.225 67 I CB 1.893 39.384 38.000 -0.848 0.000 1.366 67 I HN 0.215 nan 8.210 nan 0.000 0.466 68 V N 6.474 126.469 119.914 0.134 0.000 2.459 68 V HA 0.681 4.802 4.120 0.001 0.000 0.295 68 V C -0.156 175.843 176.094 -0.159 0.000 1.029 68 V CA 0.025 62.178 62.300 -0.246 0.000 0.874 68 V CB 2.080 33.205 31.823 -1.164 0.000 0.985 68 V HN 0.894 nan 8.190 nan 0.000 0.438 69 T N 3.469 118.028 114.554 0.008 0.000 2.900 69 T HA 0.726 5.077 4.350 0.001 0.000 0.295 69 T C -0.528 174.271 174.700 0.166 0.000 1.044 69 T CA -0.499 61.670 62.100 0.116 0.000 0.995 69 T CB 1.186 70.271 68.868 0.361 0.000 1.072 69 T HN 1.346 nan 8.240 nan 0.000 0.473 70 C N 0.382 119.664 119.300 -0.031 0.000 2.698 70 C HA 1.064 5.525 4.460 0.001 0.000 0.309 70 C C 0.490 175.314 174.990 -0.277 0.000 1.186 70 C CA -0.247 58.747 59.018 -0.040 0.000 1.474 70 C CB 0.858 28.568 27.740 -0.051 0.000 2.020 70 C HN 1.412 nan 8.230 nan 0.000 0.474 71 G N 0.704 109.366 108.800 -0.230 0.000 2.798 71 G HA2 0.616 4.577 3.960 0.001 0.000 0.286 71 G HA3 0.616 4.577 3.960 0.001 0.000 0.286 71 G C 0.512 175.346 174.900 -0.111 0.000 1.389 71 G CA 0.212 45.148 45.100 -0.274 0.000 0.894 71 G HN 1.350 nan 8.290 nan 0.000 0.488 72 T N -1.993 112.490 114.554 -0.118 0.000 3.051 72 T HA -0.084 4.267 4.350 0.001 0.000 0.269 72 T C 1.264 175.924 174.700 -0.066 0.000 1.127 72 T CA 1.677 63.724 62.100 -0.087 0.000 1.107 72 T CB -0.188 68.629 68.868 -0.085 0.000 0.898 72 T HN 0.493 nan 8.240 nan 0.000 0.517 73 D N 1.309 121.682 120.400 -0.046 0.000 2.352 73 D HA -0.017 4.624 4.640 0.001 0.000 0.232 73 D C 1.091 177.393 176.300 0.005 0.000 1.055 73 D CA -0.144 53.848 54.000 -0.013 0.000 0.891 73 D CB -0.486 40.333 40.800 0.031 0.000 0.897 73 D HN 0.563 nan 8.370 nan 0.000 0.529 74 R N -1.794 118.700 120.500 -0.010 0.000 3.840 74 R HA -0.134 4.207 4.340 0.001 0.000 0.464 74 R C -0.140 176.144 176.300 -0.027 0.000 0.986 74 R CA 1.090 57.174 56.100 -0.026 0.000 1.305 74 R CB -1.888 28.391 30.300 -0.035 0.000 1.950 74 R HN 0.261 nan 8.270 nan 0.000 0.526 75 N N 0.397 119.105 118.700 0.013 0.000 2.478 75 N HA 0.727 5.468 4.740 0.001 0.000 0.275 75 N C -0.546 174.957 175.510 -0.012 0.000 1.221 75 N CA 0.193 53.193 53.050 -0.084 0.000 0.979 75 N CB 1.485 39.842 38.487 -0.217 0.000 1.202 75 N HN 0.233 nan 8.380 nan 0.000 0.564 76 A N 0.478 123.122 122.820 -0.295 0.000 2.488 76 A HA 0.642 4.963 4.320 0.001 0.000 0.298 76 A C -1.962 175.257 177.584 -0.609 0.000 1.044 76 A CA -0.547 51.362 52.037 -0.214 0.000 0.693 76 A CB 0.826 19.756 19.000 -0.117 0.000 1.272 76 A HN 0.589 nan 8.150 nan 0.000 0.402 77 Y N 0.641 120.780 120.300 -0.269 0.000 2.425 77 Y HA 0.535 5.086 4.550 0.002 0.000 0.344 77 Y C -0.026 175.560 175.900 -0.523 0.000 0.969 77 Y CA -0.808 56.990 58.100 -0.505 0.000 1.052 77 Y CB 2.437 40.418 38.460 -0.798 0.000 1.215 77 Y HN 0.437 nan 8.280 nan 0.000 0.451 78 V N 3.013 122.679 119.914 -0.413 0.000 2.370 78 V HA 0.231 4.352 4.120 0.001 0.000 0.279 78 V C -1.111 174.917 176.094 -0.111 0.000 1.029 78 V CA -0.905 61.251 62.300 -0.241 0.000 0.870 78 V CB 0.434 32.072 31.823 -0.307 0.000 0.984 78 V HN 0.661 nan 8.190 nan 0.000 0.451 79 W N 2.998 124.345 121.300 0.078 0.000 2.391 79 W HA 0.620 5.280 4.660 0.001 0.000 0.311 79 W C 0.324 177.058 176.519 0.358 0.000 1.087 79 W CA -0.399 57.048 57.345 0.169 0.000 1.209 79 W CB 1.434 30.903 29.460 0.016 0.000 1.273 79 W HN 0.362 nan 8.180 nan 0.000 0.482 80 T N 4.270 119.124 114.554 0.500 0.000 2.829 80 T HA 0.342 4.693 4.350 0.001 0.000 0.280 80 T C -1.061 173.677 174.700 0.064 0.000 0.999 80 T CA -0.696 61.585 62.100 0.301 0.000 0.983 80 T CB 1.120 70.089 68.868 0.168 0.000 0.968 80 T HN 0.175 nan 8.240 nan 0.000 0.446 81 L N 4.431 125.433 121.223 -0.369 0.000 2.295 81 L HA 0.372 4.713 4.340 0.001 0.000 0.288 81 L C -0.119 176.522 176.870 -0.382 0.000 1.079 81 L CA -0.027 54.311 54.840 -0.837 0.000 0.830 81 L CB -0.144 41.129 42.059 -1.311 0.000 1.200 81 L HN 0.317 nan 8.230 nan 0.000 0.438 82 K N 5.132 125.370 120.400 -0.269 0.000 2.291 82 K HA 0.492 4.813 4.320 0.001 0.000 0.242 82 K C 0.905 177.425 176.600 -0.133 0.000 1.098 82 K CA 0.392 56.596 56.287 -0.139 0.000 1.036 82 K CB 0.469 32.931 32.500 -0.063 0.000 1.655 82 K HN 0.908 nan 8.250 nan 0.000 0.432 83 G N 3.031 111.748 108.800 -0.138 0.000 4.766 83 G HA2 -0.396 3.565 3.960 0.001 0.000 0.314 83 G HA3 -0.396 3.565 3.960 0.001 0.000 0.314 83 G C 0.849 175.689 174.900 -0.099 0.000 1.427 83 G CA 0.485 45.529 45.100 -0.093 0.000 1.024 83 G HN 0.527 nan 8.290 nan 0.000 0.754 84 R N 1.588 122.046 120.500 -0.072 0.000 2.509 84 R HA 0.408 4.749 4.340 0.001 0.000 0.297 84 R C 0.318 176.615 176.300 -0.005 0.000 0.951 84 R CA 1.288 57.383 56.100 -0.007 0.000 1.103 84 R CB 0.563 30.885 30.300 0.037 0.000 1.283 84 R HN 0.840 nan 8.270 nan 0.000 0.534 85 T N -2.932 111.555 114.554 -0.111 0.000 2.900 85 T HA 0.457 4.808 4.350 0.001 0.000 0.295 85 T C -1.094 173.504 174.700 -0.171 0.000 1.044 85 T CA -0.705 61.359 62.100 -0.060 0.000 0.995 85 T CB 1.135 70.026 68.868 0.038 0.000 1.072 85 T HN 0.152 nan 8.240 nan 0.000 0.473 86 W N 1.860 123.141 121.300 -0.032 0.000 2.361 86 W HA 0.571 5.232 4.660 0.001 0.000 0.309 86 W C 0.263 176.915 176.519 0.222 0.000 1.122 86 W CA -0.758 56.627 57.345 0.067 0.000 1.208 86 W CB 1.284 30.746 29.460 0.004 0.000 1.246 86 W HN 0.261 nan 8.180 nan 0.000 0.490 87 K N 5.183 125.802 120.400 0.365 0.000 2.235 87 K HA 0.405 4.725 4.320 0.001 0.000 0.266 87 K C -2.474 174.139 176.600 0.022 0.000 0.980 87 K CA -2.049 54.348 56.287 0.183 0.000 0.849 87 K CB 1.473 34.025 32.500 0.087 0.000 1.098 87 K HN 0.172 nan 8.250 nan 0.000 0.445 88 P HA 0.243 nan 4.420 nan 0.000 0.286 88 P C -0.811 176.304 177.300 -0.309 0.000 1.261 88 P CA -0.414 62.168 63.100 -0.863 0.000 0.821 88 P CB 1.077 31.791 31.700 -1.644 0.000 1.013 89 T N 3.280 117.712 114.554 -0.203 0.000 2.847 89 T HA 0.285 4.636 4.350 0.001 0.000 0.291 89 T C 0.188 174.841 174.700 -0.078 0.000 0.998 89 T CA -0.507 61.588 62.100 -0.008 0.000 0.967 89 T CB 0.478 69.440 68.868 0.157 0.000 0.954 89 T HN 0.297 nan 8.240 nan 0.000 0.441 90 L N 3.975 125.163 121.223 -0.059 0.000 2.514 90 L HA 0.323 4.664 4.340 0.001 0.000 0.280 90 L C -0.655 176.078 176.870 -0.228 0.000 1.223 90 L CA 0.145 54.803 54.840 -0.302 0.000 0.864 90 L CB 0.486 42.442 42.059 -0.173 0.000 1.118 90 L HN 0.362 nan 8.230 nan 0.000 0.494 91 V N 6.527 126.228 119.914 -0.355 0.000 2.447 91 V HA 0.305 4.425 4.120 0.001 0.000 0.292 91 V C 0.148 176.126 176.094 -0.194 0.000 1.021 91 V CA -0.492 61.686 62.300 -0.203 0.000 0.850 91 V CB 1.656 33.372 31.823 -0.177 0.000 1.005 91 V HN 0.512 nan 8.190 nan 0.000 0.426 92 I N 5.703 126.182 120.570 -0.151 0.000 2.436 92 I HA 0.158 4.328 4.170 0.001 0.000 0.289 92 I C 1.036 177.085 176.117 -0.113 0.000 1.083 92 I CA 0.078 61.298 61.300 -0.134 0.000 1.372 92 I CB 1.235 39.166 38.000 -0.115 0.000 1.408 92 I HN 0.613 nan 8.210 nan 0.000 0.516 93 L N 6.011 127.191 121.223 -0.072 0.000 2.509 93 L HA 0.165 4.506 4.340 0.001 0.000 0.222 93 L C 0.845 177.765 176.870 0.082 0.000 1.123 93 L CA 0.051 54.884 54.840 -0.012 0.000 0.856 93 L CB -0.373 41.674 42.059 -0.019 0.000 0.985 93 L HN 0.606 nan 8.230 nan 0.000 0.456 94 R N 1.328 121.844 120.500 0.027 0.000 3.267 94 R HA -0.161 4.180 4.340 0.001 0.000 0.254 94 R C -0.621 175.732 176.300 0.087 0.000 0.993 94 R CA 0.622 56.761 56.100 0.066 0.000 0.670 94 R CB -2.208 28.130 30.300 0.063 0.000 1.125 94 R HN 0.516 nan 8.270 nan 0.000 0.434 95 I N -2.752 117.816 120.570 -0.003 0.000 3.042 95 I HA 0.459 4.630 4.170 0.001 0.000 0.310 95 I C 0.470 176.559 176.117 -0.048 0.000 1.117 95 I CA -1.203 60.063 61.300 -0.056 0.000 1.003 95 I CB 2.110 40.050 38.000 -0.099 0.000 1.228 95 I HN -0.007 nan 8.210 nan 0.000 0.443 96 N N 1.478 120.144 118.700 -0.057 0.000 2.351 96 N HA 0.305 5.046 4.740 0.001 0.000 0.254 96 N C -0.416 175.062 175.510 -0.053 0.000 1.241 96 N CA -0.576 52.446 53.050 -0.047 0.000 0.883 96 N CB 0.415 38.879 38.487 -0.038 0.000 1.202 96 N HN 0.489 nan 8.380 nan 0.000 0.512 97 R N -0.080 120.381 120.500 -0.065 0.000 2.817 97 R HA 0.672 5.013 4.340 0.001 0.000 0.268 97 R C -0.679 175.579 176.300 -0.070 0.000 1.027 97 R CA -0.784 55.275 56.100 -0.069 0.000 0.928 97 R CB 0.775 31.027 30.300 -0.081 0.000 1.228 97 R HN 0.146 nan 8.270 nan 0.000 0.469 98 A N 0.925 123.703 122.820 -0.071 0.000 2.531 98 A HA 0.433 4.754 4.320 0.001 0.000 0.236 98 A C 0.266 177.803 177.584 -0.078 0.000 1.062 98 A CA 0.383 52.377 52.037 -0.072 0.000 0.760 98 A CB -0.056 18.899 19.000 -0.075 0.000 0.995 98 A HN 0.721 nan 8.150 nan 0.000 0.501 99 A N 1.538 124.316 122.820 -0.071 0.000 2.388 99 A HA 0.532 4.853 4.320 0.001 0.000 0.257 99 A C 1.064 178.601 177.584 -0.078 0.000 1.095 99 A CA -0.119 51.877 52.037 -0.069 0.000 0.791 99 A CB 0.345 19.314 19.000 -0.052 0.000 1.029 99 A HN 0.969 nan 8.150 nan 0.000 0.489 100 R N 0.246 120.701 120.500 -0.074 0.000 2.257 100 R HA 0.197 4.538 4.340 0.001 0.000 0.195 100 R C -0.032 176.232 176.300 -0.060 0.000 0.921 100 R CA 1.391 57.448 56.100 -0.072 0.000 1.069 100 R CB -0.152 30.103 30.300 -0.075 0.000 1.115 100 R HN 1.138 nan 8.270 nan 0.000 0.571 101 C N -2.437 116.834 119.300 -0.049 0.000 3.285 101 C HA 0.827 5.288 4.460 0.001 0.000 0.325 101 C C -0.992 173.991 174.990 -0.011 0.000 1.304 101 C CA -1.415 57.584 59.018 -0.031 0.000 1.319 101 C CB 1.366 29.095 27.740 -0.018 0.000 1.640 101 C HN -0.001 nan 8.230 nan 0.000 0.477 102 V N 2.301 122.217 119.914 0.002 0.000 2.891 102 V HA 0.846 4.967 4.120 0.001 0.000 0.304 102 V C -1.616 174.526 176.094 0.081 0.000 1.171 102 V CA -0.157 62.161 62.300 0.029 0.000 0.943 102 V CB 2.052 33.830 31.823 -0.075 0.000 1.037 102 V HN 1.058 nan 8.190 nan 0.000 0.427 103 R N 4.154 124.784 120.500 0.217 0.000 2.604 103 R HA 0.352 4.693 4.340 0.001 0.000 0.281 103 R C -1.465 175.164 176.300 0.547 0.000 1.020 103 R CA -0.406 55.919 56.100 0.375 0.000 0.899 103 R CB 1.964 32.553 30.300 0.480 0.000 1.205 103 R HN 0.774 nan 8.270 nan 0.000 0.450 104 W N 1.134 122.652 121.300 0.363 0.000 2.184 104 W HA 0.447 5.108 4.660 0.001 0.000 0.338 104 W C 0.852 177.306 176.519 -0.108 0.000 1.257 104 W CA -0.074 57.414 57.345 0.239 0.000 1.243 104 W CB 0.768 30.332 29.460 0.174 0.000 1.122 104 W HN 0.579 nan 8.180 nan 0.000 0.585 105 A N 3.840 126.520 122.820 -0.233 0.000 2.302 105 A HA 0.321 4.642 4.320 0.001 0.000 0.285 105 A C -1.655 175.783 177.584 -0.244 0.000 1.105 105 A CA -1.167 50.247 52.037 -1.037 0.000 0.816 105 A CB 0.268 18.460 19.000 -1.348 0.000 1.067 105 A HN 0.511 nan 8.150 nan 0.000 0.489 106 P HA -0.246 nan 4.420 nan 0.000 0.216 106 P C 1.000 178.295 177.300 -0.007 0.000 1.157 106 P CA 2.123 65.225 63.100 0.003 0.000 0.880 106 P CB -0.194 31.532 31.700 0.043 0.000 0.791 107 N N -0.508 118.174 118.700 -0.030 0.000 2.609 107 N HA -0.138 4.603 4.740 0.001 0.000 0.190 107 N C 0.144 175.663 175.510 0.015 0.000 1.157 107 N CA 0.378 53.427 53.050 -0.002 0.000 0.918 107 N CB -0.775 37.715 38.487 0.005 0.000 0.978 107 N HN 0.123 nan 8.380 nan 0.000 0.448 108 E N -0.885 119.330 120.200 0.026 0.000 2.805 108 E HA -0.214 4.137 4.350 0.001 0.000 0.266 108 E C 0.139 176.860 176.600 0.201 0.000 1.092 108 E CA 0.439 56.869 56.400 0.051 0.000 0.781 108 E CB -0.545 29.069 29.700 -0.144 0.000 1.379 108 E HN 0.512 nan 8.360 nan 0.000 0.433 109 K N 0.479 121.005 120.400 0.210 0.000 2.379 109 K HA 0.067 4.388 4.320 0.001 0.000 0.194 109 K C 0.709 177.550 176.600 0.400 0.000 1.031 109 K CA 0.784 57.222 56.287 0.251 0.000 1.037 109 K CB 0.352 32.931 32.500 0.132 0.000 0.824 109 K HN 0.435 nan 8.250 nan 0.000 0.516 110 K N -0.213 120.460 120.400 0.455 0.000 2.625 110 K HA 0.305 4.626 4.320 0.001 0.000 0.284 110 K C -1.085 175.770 176.600 0.425 0.000 0.984 110 K CA -0.932 55.626 56.287 0.452 0.000 0.865 110 K CB 1.029 33.705 32.500 0.292 0.000 1.468 110 K HN -0.130 nan 8.250 nan 0.000 0.407 111 F N -1.013 119.084 119.950 0.246 0.000 2.620 111 F HA 0.892 5.420 4.527 0.001 0.000 0.320 111 F C -1.208 174.786 175.800 0.323 0.000 1.069 111 F CA -1.120 56.960 58.000 0.133 0.000 0.953 111 F CB 1.788 40.465 39.000 -0.539 0.000 1.322 111 F HN 0.718 nan 8.300 nan 0.000 0.479 112 A N 1.400 124.604 122.820 0.639 0.000 2.350 112 A HA 0.814 5.134 4.320 0.001 0.000 0.324 112 A C -1.599 176.137 177.584 0.252 0.000 1.118 112 A CA -0.854 51.394 52.037 0.352 0.000 0.783 112 A CB 1.519 20.627 19.000 0.179 0.000 1.236 112 A HN 0.819 nan 8.150 nan 0.000 0.457 113 V N 1.691 121.685 119.914 0.133 0.000 2.483 113 V HA 0.643 4.764 4.120 0.001 0.000 0.297 113 V C 0.676 176.760 176.094 -0.016 0.000 1.027 113 V CA -0.284 62.061 62.300 0.076 0.000 0.855 113 V CB 1.635 33.516 31.823 0.097 0.000 0.995 113 V HN 1.178 nan 8.190 nan 0.000 0.424 114 G N 2.915 111.690 108.800 -0.040 0.000 2.348 114 G HA2 0.662 4.623 3.960 0.001 0.000 0.312 114 G HA3 0.662 4.623 3.960 0.001 0.000 0.312 114 G C -0.111 174.736 174.900 -0.087 0.000 1.126 114 G CA 0.109 45.160 45.100 -0.082 0.000 0.865 114 G HN 0.947 nan 8.290 nan 0.000 0.474 115 S N 0.128 115.760 115.700 -0.115 0.000 2.732 115 S HA 0.664 5.134 4.470 0.001 0.000 0.293 115 S C 1.053 175.579 174.600 -0.124 0.000 1.159 115 S CA -0.056 58.076 58.200 -0.113 0.000 0.847 115 S CB 1.494 64.623 63.200 -0.118 0.000 1.169 115 S HN 0.996 nan 8.310 nan 0.000 0.501 116 G N 0.158 108.888 108.800 -0.116 0.000 2.848 116 G HA2 0.134 4.095 3.960 0.001 0.000 0.208 116 G HA3 0.134 4.095 3.960 0.001 0.000 0.208 116 G C 0.571 175.399 174.900 -0.119 0.000 1.152 116 G CA 0.117 45.146 45.100 -0.118 0.000 0.789 116 G HN 0.654 nan 8.290 nan 0.000 0.531 117 S N 0.619 116.241 115.700 -0.131 0.000 2.743 117 S HA 0.161 4.632 4.470 0.001 0.000 0.230 117 S C 0.886 175.395 174.600 -0.152 0.000 0.950 117 S CA -0.534 57.584 58.200 -0.137 0.000 0.976 117 S CB -0.139 62.967 63.200 -0.158 0.000 0.779 117 S HN 0.549 nan 8.310 nan 0.000 0.487 118 R N 0.039 120.452 120.500 -0.145 0.000 3.333 118 R HA -0.144 4.197 4.340 0.001 0.000 0.256 118 R C -0.635 175.563 176.300 -0.171 0.000 1.010 118 R CA 0.314 56.327 56.100 -0.144 0.000 0.680 118 R CB -2.228 28.000 30.300 -0.121 0.000 1.102 118 R HN 0.297 nan 8.270 nan 0.000 0.440 119 V N 0.137 119.928 119.914 -0.205 0.000 3.204 119 V HA 0.561 4.681 4.120 0.001 0.000 0.298 119 V C -1.023 174.920 176.094 -0.252 0.000 1.328 119 V CA -0.984 61.162 62.300 -0.257 0.000 1.035 119 V CB 2.560 34.174 31.823 -0.348 0.000 1.095 119 V HN 0.247 nan 8.190 nan 0.000 0.442 120 I N 3.345 123.762 120.570 -0.257 0.000 2.354 120 I HA 0.478 4.649 4.170 0.001 0.000 0.292 120 I C -0.024 176.040 176.117 -0.088 0.000 0.989 120 I CA -0.293 60.891 61.300 -0.192 0.000 1.188 120 I CB 1.940 39.783 38.000 -0.263 0.000 1.342 120 I HN 0.491 nan 8.210 nan 0.000 0.457 121 S N 6.850 122.534 115.700 -0.027 0.000 2.422 121 S HA 0.488 4.959 4.470 0.001 0.000 0.298 121 S C -0.146 174.494 174.600 0.066 0.000 1.118 121 S CA -0.505 57.751 58.200 0.093 0.000 1.083 121 S CB 0.622 63.860 63.200 0.062 0.000 0.971 121 S HN 0.268 nan 8.310 nan 0.000 0.478 122 I N 3.604 124.254 120.570 0.133 0.000 2.307 122 I HA 0.297 4.468 4.170 0.001 0.000 0.289 122 I C 0.007 176.134 176.117 0.017 0.000 1.021 122 I CA -0.518 60.882 61.300 0.166 0.000 1.224 122 I CB 0.235 38.472 38.000 0.395 0.000 1.376 122 I HN 0.566 nan 8.210 nan 0.000 0.470 123 C N 7.398 126.545 119.300 -0.254 0.000 2.454 123 C HA 0.826 5.287 4.460 0.001 0.000 0.336 123 C C -0.305 174.659 174.990 -0.042 0.000 1.189 123 C CA -0.617 58.156 59.018 -0.408 0.000 1.877 123 C CB 0.979 28.103 27.740 -1.027 0.000 2.348 123 C HN 0.756 nan 8.230 nan 0.000 0.508 124 Y N -0.806 119.534 120.300 0.067 0.000 2.592 124 Y HA 0.678 5.229 4.550 0.002 0.000 0.334 124 Y C -1.262 174.610 175.900 -0.047 0.000 1.136 124 Y CA -1.570 56.629 58.100 0.164 0.000 1.042 124 Y CB 0.530 39.018 38.460 0.045 0.000 1.325 124 Y HN 0.584 nan 8.280 nan 0.000 0.457 125 F N 2.238 121.916 119.950 -0.454 0.000 2.379 125 F HA 0.536 5.064 4.527 0.001 0.000 0.332 125 F C -0.266 175.400 175.800 -0.222 0.000 1.096 125 F CA -0.253 57.264 58.000 -0.806 0.000 1.105 125 F CB 1.230 39.446 39.000 -1.308 0.000 1.189 125 F HN 0.665 nan 8.300 nan 0.000 0.515 126 E N 4.603 124.440 120.200 -0.606 0.000 2.149 126 E HA 0.112 4.463 4.350 0.001 0.000 0.255 126 E C -0.835 175.621 176.600 -0.240 0.000 0.888 126 E CA -0.420 55.891 56.400 -0.147 0.000 0.742 126 E CB 1.120 30.902 29.700 0.137 0.000 1.164 126 E HN 0.639 nan 8.360 nan 0.000 0.422 127 Q N 2.188 122.041 119.800 0.089 0.000 2.800 127 Q HA -0.030 4.311 4.340 0.001 0.000 0.261 127 Q C 0.154 176.181 176.000 0.046 0.000 1.093 127 Q CA 0.577 56.499 55.803 0.198 0.000 0.943 127 Q CB -0.015 28.871 28.738 0.246 0.000 1.591 127 Q HN 0.524 nan 8.270 nan 0.000 0.429 128 E N -0.509 119.657 120.200 -0.057 0.000 2.502 128 E HA 0.079 4.430 4.350 0.001 0.000 0.206 128 E C 0.743 177.209 176.600 -0.223 0.000 0.821 128 E CA -0.012 56.332 56.400 -0.093 0.000 1.354 128 E CB 0.636 30.303 29.700 -0.056 0.000 1.336 128 E HN 0.248 nan 8.360 nan 0.000 0.675 129 N N 1.014 119.468 118.700 -0.410 0.000 2.171 129 N HA 0.017 4.758 4.740 0.001 0.000 0.212 129 N C -0.696 174.424 175.510 -0.649 0.000 1.184 129 N CA 0.390 52.997 53.050 -0.738 0.000 0.888 129 N CB 1.093 38.659 38.487 -1.535 0.000 1.038 129 N HN 0.033 nan 8.380 nan 0.000 0.517 130 D N 0.393 120.570 120.400 -0.372 0.000 2.800 130 D HA -0.160 4.481 4.640 0.001 0.000 0.232 130 D C -0.802 175.430 176.300 -0.115 0.000 1.137 130 D CA 0.864 54.774 54.000 -0.150 0.000 0.718 130 D CB -1.224 39.577 40.800 0.002 0.000 1.084 130 D HN 0.622 nan 8.370 nan 0.000 0.432 131 W N -2.037 118.778 121.300 -0.810 0.000 3.025 131 W HA 0.612 5.273 4.660 0.001 0.000 0.343 131 W C -0.998 175.086 176.519 -0.725 0.000 1.246 131 W CA -1.682 55.356 57.345 -0.513 0.000 1.178 131 W CB 0.352 29.710 29.460 -0.169 0.000 1.463 131 W HN -0.061 nan 8.180 nan 0.000 0.578 132 W N 2.532 123.681 121.300 -0.251 0.000 2.313 132 W HA 0.501 5.162 4.660 0.001 0.000 0.328 132 W C 0.204 176.172 176.519 -0.919 0.000 1.197 132 W CA -0.169 56.917 57.345 -0.431 0.000 1.235 132 W CB 1.224 30.618 29.460 -0.109 0.000 1.158 132 W HN 0.401 nan 8.180 nan 0.000 0.578 133 V N 0.317 119.775 119.914 -0.760 0.000 3.159 133 V HA 0.850 4.971 4.120 0.001 0.000 0.308 133 V C -0.579 175.074 176.094 -0.736 0.000 1.190 133 V CA -1.536 60.220 62.300 -0.907 0.000 1.037 133 V CB 1.243 32.362 31.823 -1.172 0.000 1.060 133 V HN 0.909 nan 8.190 nan 0.000 0.437 134 C N 1.217 120.199 119.300 -0.530 0.000 2.994 134 C HA 0.873 5.334 4.460 0.001 0.000 0.305 134 C C -0.867 173.942 174.990 -0.303 0.000 1.251 134 C CA -0.683 58.127 59.018 -0.347 0.000 1.478 134 C CB 1.316 28.924 27.740 -0.220 0.000 1.922 134 C HN 1.165 nan 8.230 nan 0.000 0.472 135 K N 0.829 121.118 120.400 -0.184 0.000 2.318 135 K HA 0.566 4.887 4.320 0.001 0.000 0.249 135 K C -0.814 175.841 176.600 0.091 0.000 0.942 135 K CA -0.388 55.765 56.287 -0.223 0.000 0.808 135 K CB 1.615 33.791 32.500 -0.540 0.000 1.189 135 K HN 0.843 nan 8.250 nan 0.000 0.428 136 H N 0.924 120.057 119.070 0.106 0.000 2.502 136 H HA 0.423 4.980 4.556 0.001 0.000 0.338 136 H C -0.430 174.991 175.328 0.154 0.000 1.155 136 H CA -0.932 55.174 56.048 0.097 0.000 1.237 136 H CB 1.621 31.383 29.762 -0.001 0.000 1.534 136 H HN 0.187 nan 8.280 nan 0.000 0.523 137 I N 2.584 123.176 120.570 0.038 0.000 2.390 137 I HA 0.067 4.238 4.170 0.001 0.000 0.283 137 I C 0.354 176.294 176.117 -0.296 0.000 1.016 137 I CA -0.231 60.886 61.300 -0.305 0.000 1.151 137 I CB 1.555 39.126 38.000 -0.714 0.000 1.293 137 I HN 0.578 nan 8.210 nan 0.000 0.458 138 K N 5.437 125.735 120.400 -0.171 0.000 2.218 138 K HA 0.249 4.569 4.320 0.001 0.000 0.214 138 K C 0.305 176.836 176.600 -0.115 0.000 1.033 138 K CA 0.868 57.074 56.287 -0.135 0.000 0.949 138 K CB 0.278 32.747 32.500 -0.050 0.000 0.993 138 K HN 0.243 nan 8.250 nan 0.000 0.464 139 K N 2.174 122.543 120.400 -0.052 0.000 2.401 139 K HA 0.073 4.394 4.320 0.001 0.000 0.278 139 K C -2.097 174.568 176.600 0.109 0.000 1.018 139 K CA -1.040 55.252 56.287 0.009 0.000 0.981 139 K CB 0.709 33.220 32.500 0.020 0.000 0.933 139 K HN 0.232 nan 8.250 nan 0.000 0.477 140 P HA 0.189 nan 4.420 nan 0.000 0.250 140 P C -0.527 176.781 177.300 0.014 0.000 1.808 140 P CA -0.157 62.964 63.100 0.036 0.000 1.117 140 P CB 0.030 31.735 31.700 0.008 0.000 1.602 141 I N 1.034 121.610 120.570 0.009 0.000 2.587 141 I HA 0.078 4.249 4.170 0.001 0.000 0.284 141 I C 1.629 177.706 176.117 -0.067 0.000 1.134 141 I CA 0.188 61.467 61.300 -0.035 0.000 1.410 141 I CB 0.533 38.486 38.000 -0.080 0.000 1.392 141 I HN -0.096 nan 8.210 nan 0.000 0.545 142 R N 3.090 123.541 120.500 -0.081 0.000 2.437 142 R HA 0.251 4.592 4.340 0.001 0.000 0.257 142 R C 0.329 176.561 176.300 -0.114 0.000 0.927 142 R CA 0.013 56.060 56.100 -0.087 0.000 1.078 142 R CB 0.800 31.055 30.300 -0.075 0.000 1.161 142 R HN 0.666 nan 8.270 nan 0.000 0.529 143 S N -0.961 114.656 115.700 -0.137 0.000 2.819 143 S HA 0.286 4.757 4.470 0.001 0.000 0.299 143 S C -0.763 173.744 174.600 -0.156 0.000 1.192 143 S CA -0.535 57.570 58.200 -0.159 0.000 0.847 143 S CB 1.575 64.646 63.200 -0.214 0.000 1.224 143 S HN -0.023 nan 8.310 nan 0.000 0.537 144 T N 1.819 116.271 114.554 -0.170 0.000 2.928 144 T HA 0.290 4.641 4.350 0.001 0.000 0.305 144 T C -0.381 174.233 174.700 -0.144 0.000 1.035 144 T CA 0.056 62.062 62.100 -0.157 0.000 1.145 144 T CB 0.278 69.043 68.868 -0.173 0.000 0.963 144 T HN 0.396 nan 8.240 nan 0.000 0.545 145 V N 6.071 125.911 119.914 -0.124 0.000 2.406 145 V HA 0.173 4.294 4.120 0.001 0.000 0.272 145 V C 1.166 177.211 176.094 -0.082 0.000 1.043 145 V CA -0.080 62.158 62.300 -0.103 0.000 0.915 145 V CB 0.934 32.692 31.823 -0.107 0.000 0.988 145 V HN 0.822 nan 8.190 nan 0.000 0.466 146 L N 3.544 124.732 121.223 -0.058 0.000 2.298 146 L HA 0.176 4.517 4.340 0.001 0.000 0.209 146 L C 0.880 177.752 176.870 0.004 0.000 1.084 146 L CA 0.597 55.426 54.840 -0.019 0.000 0.816 146 L CB 0.278 42.353 42.059 0.026 0.000 0.967 146 L HN 0.817 nan 8.230 nan 0.000 0.460 147 S N -0.867 114.831 115.700 -0.002 0.000 2.579 147 S HA 0.754 5.225 4.470 0.001 0.000 0.272 147 S C -0.982 173.605 174.600 -0.021 0.000 1.141 147 S CA -0.832 57.372 58.200 0.007 0.000 0.843 147 S CB 2.271 65.498 63.200 0.044 0.000 1.122 147 S HN -0.006 nan 8.310 nan 0.000 0.468 148 L N 0.894 122.110 121.223 -0.012 0.000 2.409 148 L HA 0.793 5.133 4.340 0.001 0.000 0.262 148 L C -1.680 175.191 176.870 0.002 0.000 0.992 148 L CA -0.548 54.260 54.840 -0.053 0.000 0.817 148 L CB 2.357 44.367 42.059 -0.083 0.000 1.350 148 L HN 0.857 nan 8.230 nan 0.000 0.411 149 D N 0.411 120.792 120.400 -0.030 0.000 2.738 149 D HA 0.338 4.979 4.640 0.001 0.000 0.218 149 D C -1.532 174.913 176.300 0.241 0.000 1.345 149 D CA -0.242 53.840 54.000 0.137 0.000 0.943 149 D CB 1.158 42.046 40.800 0.148 0.000 1.514 149 D HN 0.181 nan 8.370 nan 0.000 0.585 150 W N 2.699 124.199 121.300 0.333 0.000 2.150 150 W HA 0.252 4.913 4.660 0.001 0.000 0.341 150 W C 1.158 177.932 176.519 0.425 0.000 1.276 150 W CA -0.264 57.306 57.345 0.376 0.000 1.238 150 W CB 0.484 30.114 29.460 0.283 0.000 1.128 150 W HN 0.322 nan 8.180 nan 0.000 0.581 151 H N 4.386 123.693 119.070 0.395 0.000 2.551 151 H HA 0.091 4.647 4.556 0.001 0.000 0.358 151 H C -1.345 173.990 175.328 0.011 0.000 1.151 151 H CA -1.767 54.127 56.048 -0.258 0.000 1.374 151 H CB 1.592 31.030 29.762 -0.540 0.000 1.473 151 H HN 0.126 nan 8.280 nan 0.000 0.574 152 P HA -0.160 nan 4.420 nan 0.000 0.223 152 P C 0.618 178.020 177.300 0.170 0.000 1.144 152 P CA 1.091 64.188 63.100 -0.005 0.000 0.783 152 P CB 0.170 31.787 31.700 -0.138 0.000 0.771 153 N N -1.113 117.834 118.700 0.412 0.000 2.398 153 N HA -0.026 4.715 4.740 0.001 0.000 0.188 153 N C 0.393 176.003 175.510 0.167 0.000 1.122 153 N CA 0.165 53.350 53.050 0.225 0.000 0.866 153 N CB -0.805 37.760 38.487 0.129 0.000 0.970 153 N HN -0.167 nan 8.380 nan 0.000 0.462 154 S N -2.086 113.751 115.700 0.228 0.000 3.270 154 S HA -0.138 4.332 4.470 0.001 0.000 0.293 154 S C 0.676 175.469 174.600 0.321 0.000 1.278 154 S CA 0.925 59.228 58.200 0.172 0.000 1.038 154 S CB -1.665 61.535 63.200 -0.000 0.000 1.218 154 S HN 0.356 nan 8.310 nan 0.000 0.659 155 V N -0.346 119.777 119.914 0.348 0.000 2.854 155 V HA 0.287 4.407 4.120 0.001 0.000 0.236 155 V C 0.927 177.230 176.094 0.348 0.000 1.157 155 V CA 0.539 63.044 62.300 0.342 0.000 1.187 155 V CB 0.044 31.939 31.823 0.119 0.000 0.949 155 V HN 0.427 nan 8.190 nan 0.000 0.488 156 L N 1.799 123.126 121.223 0.173 0.000 2.426 156 L HA 0.285 4.625 4.340 0.001 0.000 0.271 156 L C -0.577 176.454 176.870 0.268 0.000 1.169 156 L CA 0.179 55.094 54.840 0.126 0.000 0.836 156 L CB 0.730 42.727 42.059 -0.103 0.000 1.112 156 L HN 0.194 nan 8.230 nan 0.000 0.465 157 L N 3.126 124.427 121.223 0.131 0.000 2.438 157 L HA 0.683 5.024 4.340 0.001 0.000 0.270 157 L C -0.399 176.458 176.870 -0.022 0.000 0.972 157 L CA -0.144 54.655 54.840 -0.068 0.000 0.831 157 L CB 1.689 43.459 42.059 -0.482 0.000 1.273 157 L HN 0.623 nan 8.230 nan 0.000 0.405 158 A N 3.949 126.696 122.820 -0.121 0.000 2.306 158 A HA 0.941 5.262 4.320 0.001 0.000 0.314 158 A C -0.574 176.904 177.584 -0.177 0.000 1.164 158 A CA 0.096 51.955 52.037 -0.297 0.000 0.822 158 A CB 0.937 19.549 19.000 -0.645 0.000 1.130 158 A HN 1.166 nan 8.150 nan 0.000 0.496 159 A N 1.382 124.125 122.820 -0.127 0.000 2.393 159 A HA 0.788 5.109 4.320 0.001 0.000 0.306 159 A C 0.025 177.543 177.584 -0.110 0.000 1.050 159 A CA 0.002 51.996 52.037 -0.071 0.000 0.724 159 A CB 1.485 20.517 19.000 0.053 0.000 1.248 159 A HN 1.783 nan 8.150 nan 0.000 0.424 160 G N 0.844 109.593 108.800 -0.085 0.000 2.470 160 G HA2 0.630 4.590 3.960 0.001 0.000 0.320 160 G HA3 0.630 4.590 3.960 0.001 0.000 0.320 160 G C -0.251 174.608 174.900 -0.069 0.000 1.245 160 G CA 0.209 45.257 45.100 -0.087 0.000 0.935 160 G HN 1.526 nan 8.290 nan 0.000 0.476 161 S N -0.234 115.413 115.700 -0.087 0.000 2.685 161 S HA 0.299 4.770 4.470 0.001 0.000 0.282 161 S C 0.546 175.077 174.600 -0.115 0.000 1.159 161 S CA -0.629 57.511 58.200 -0.101 0.000 0.833 161 S CB 1.304 64.435 63.200 -0.116 0.000 1.151 161 S HN 0.532 nan 8.310 nan 0.000 0.485 162 C N 1.253 120.449 119.300 -0.174 0.000 2.491 162 C HA 0.074 4.535 4.460 0.001 0.000 0.277 162 C C 1.360 176.048 174.990 -0.503 0.000 1.455 162 C CA 0.744 59.632 59.018 -0.217 0.000 1.758 162 C CB -2.024 25.514 27.740 -0.337 0.000 1.745 162 C HN 0.971 nan 8.230 nan 0.000 0.558 163 D N -0.496 119.624 120.400 -0.467 0.000 2.325 163 D HA 0.039 4.680 4.640 0.001 0.000 0.234 163 D C 0.582 176.549 176.300 -0.556 0.000 1.122 163 D CA -0.390 53.239 54.000 -0.617 0.000 0.850 163 D CB -1.023 39.621 40.800 -0.261 0.000 0.921 163 D HN 0.490 nan 8.370 nan 0.000 0.513 164 F N -1.526 118.444 119.950 0.035 0.000 2.988 164 F HA -0.267 4.261 4.527 0.001 0.000 0.287 164 F C 0.202 175.953 175.800 -0.083 0.000 0.781 164 F CA 0.281 58.272 58.000 -0.014 0.000 1.221 164 F CB -1.827 37.151 39.000 -0.038 0.000 1.392 164 F HN -0.006 nan 8.300 nan 0.000 0.425 165 K N 0.393 120.760 120.400 -0.055 0.000 2.318 165 K HA 0.706 5.027 4.320 0.001 0.000 0.249 165 K C -0.472 175.931 176.600 -0.328 0.000 0.942 165 K CA -0.613 55.559 56.287 -0.192 0.000 0.808 165 K CB 2.313 34.698 32.500 -0.192 0.000 1.189 165 K HN 0.155 nan 8.250 nan 0.000 0.428 166 C N 3.201 122.153 119.300 -0.580 0.000 2.298 166 C HA 0.601 5.062 4.460 0.001 0.000 0.323 166 C C -0.521 174.158 174.990 -0.518 0.000 1.284 166 C CA -0.488 58.122 59.018 -0.680 0.000 1.577 166 C CB -0.340 26.521 27.740 -1.464 0.000 2.249 166 C HN 0.749 nan 8.230 nan 0.000 0.497 167 R N 4.778 125.056 120.500 -0.370 0.000 2.807 167 R HA 0.718 5.058 4.340 0.001 0.000 0.276 167 R C -1.203 174.862 176.300 -0.391 0.000 0.979 167 R CA -0.720 55.117 56.100 -0.438 0.000 0.928 167 R CB 1.895 31.823 30.300 -0.620 0.000 1.191 167 R HN 0.661 nan 8.270 nan 0.000 0.471 168 I N 2.457 122.771 120.570 -0.426 0.000 2.406 168 I HA 0.387 4.557 4.170 0.001 0.000 0.290 168 I C -0.821 175.011 176.117 -0.475 0.000 0.999 168 I CA -0.419 60.668 61.300 -0.356 0.000 1.124 168 I CB 1.008 38.780 38.000 -0.379 0.000 1.289 168 I HN 0.358 nan 8.210 nan 0.000 0.441 169 F N 2.655 122.523 119.950 -0.136 0.000 2.631 169 F HA 0.471 4.999 4.527 0.001 0.000 0.350 169 F C 0.526 176.262 175.800 -0.107 0.000 1.080 169 F CA -0.814 57.100 58.000 -0.143 0.000 1.026 169 F CB 1.769 40.643 39.000 -0.210 0.000 1.347 169 F HN 0.239 nan 8.300 nan 0.000 0.501 170 S N 0.278 116.053 115.700 0.126 0.000 2.474 170 S HA 0.669 5.140 4.470 0.001 0.000 0.321 170 S C -0.200 174.424 174.600 0.041 0.000 1.080 170 S CA -0.400 57.862 58.200 0.103 0.000 1.106 170 S CB 0.910 64.183 63.200 0.122 0.000 0.984 170 S HN 0.742 nan 8.310 nan 0.000 0.464 171 A N 5.047 127.988 122.820 0.203 0.000 2.684 171 A HA 0.259 4.580 4.320 0.001 0.000 0.288 171 A C 0.086 178.031 177.584 0.603 0.000 1.337 171 A CA -0.580 51.667 52.037 0.350 0.000 0.946 171 A CB -0.603 18.637 19.000 0.400 0.000 1.093 171 A HN 0.954 nan 8.150 nan 0.000 0.543 172 Y N 1.410 121.929 120.300 0.365 0.000 2.713 172 Y HA 0.194 4.744 4.550 0.001 0.000 0.341 172 Y C -0.468 175.583 175.900 0.252 0.000 1.167 172 Y CA -0.205 58.061 58.100 0.277 0.000 1.503 172 Y CB 0.167 38.741 38.460 0.190 0.000 1.199 172 Y HN 0.227 nan 8.280 nan 0.000 0.525 173 I N 9.027 129.653 120.570 0.092 0.000 2.428 173 I HA 0.042 4.213 4.170 0.001 0.000 0.279 173 I C 0.821 176.739 176.117 -0.331 0.000 1.040 173 I CA -0.530 60.572 61.300 -0.331 0.000 1.171 173 I CB 1.447 39.171 38.000 -0.461 0.000 1.312 173 I HN 0.752 nan 8.210 nan 0.000 0.470 174 K N 4.784 124.827 120.400 -0.595 0.000 2.360 174 K HA -0.102 4.219 4.320 0.001 0.000 0.201 174 K C 0.610 177.129 176.600 -0.135 0.000 1.046 174 K CA 1.248 57.409 56.287 -0.210 0.000 0.945 174 K CB 0.169 32.520 32.500 -0.248 0.000 0.750 174 K HN 0.523 nan 8.250 nan 0.000 0.464 175 E N 1.214 121.254 120.200 -0.266 0.000 2.516 175 E HA -0.053 4.298 4.350 0.001 0.000 0.199 175 E C 1.255 177.750 176.600 -0.176 0.000 1.069 175 E CA 0.934 57.206 56.400 -0.214 0.000 0.876 175 E CB 0.275 29.815 29.700 -0.267 0.000 0.843 175 E HN 0.479 nan 8.360 nan 0.000 0.530 176 V N -2.948 116.875 119.914 -0.152 0.000 3.363 176 V HA 0.167 4.288 4.120 0.001 0.000 0.270 176 V C 0.022 176.125 176.094 0.015 0.000 1.667 176 V CA -0.333 61.933 62.300 -0.057 0.000 1.034 176 V CB 0.114 31.894 31.823 -0.071 0.000 0.857 176 V HN 0.176 nan 8.190 nan 0.000 0.410 177 E N 0.074 120.304 120.200 0.050 0.000 2.460 177 E HA 0.680 5.030 4.350 0.001 0.000 0.277 177 E C -1.462 175.230 176.600 0.154 0.000 1.010 177 E CA -1.010 55.450 56.400 0.100 0.000 0.838 177 E CB 1.859 31.634 29.700 0.125 0.000 1.448 177 E HN 0.332 nan 8.360 nan 0.000 0.462 178 E N 0.558 120.824 120.200 0.110 0.000 2.256 178 E HA 0.327 4.678 4.350 0.001 0.000 0.267 178 E C -0.906 175.685 176.600 -0.015 0.000 0.892 178 E CA -1.326 55.133 56.400 0.098 0.000 0.775 178 E CB 2.215 31.947 29.700 0.054 0.000 1.207 178 E HN 0.390 nan 8.360 nan 0.000 0.420 179 R N 2.358 122.842 120.500 -0.026 0.000 3.342 179 R HA -0.100 4.240 4.340 0.001 0.000 0.216 179 R C -2.364 173.787 176.300 -0.248 0.000 0.720 179 R CA 0.129 56.101 56.100 -0.214 0.000 0.995 179 R CB -0.461 29.810 30.300 -0.049 0.000 0.982 179 R HN 0.202 nan 8.270 nan 0.000 0.358 180 P HA 0.147 nan 4.420 nan 0.000 0.271 180 P C -1.137 176.083 177.300 -0.134 0.000 1.218 180 P CA -0.120 62.839 63.100 -0.236 0.000 0.780 180 P CB 1.343 32.873 31.700 -0.283 0.000 0.901 181 A N 4.500 127.272 122.820 -0.080 0.000 2.388 181 A HA 0.464 4.785 4.320 0.001 0.000 0.257 181 A C -2.042 175.518 177.584 -0.040 0.000 1.095 181 A CA -1.245 50.765 52.037 -0.045 0.000 0.791 181 A CB -1.060 17.926 19.000 -0.023 0.000 1.029 181 A HN 0.433 nan 8.150 nan 0.000 0.489 182 P HA 0.149 nan 4.420 nan 0.000 0.266 182 P C -0.141 177.156 177.300 -0.004 0.000 1.186 182 P CA 0.654 63.747 63.100 -0.011 0.000 0.767 182 P CB 0.471 32.168 31.700 -0.004 0.000 0.820 183 T N 2.996 117.557 114.554 0.013 0.000 2.916 183 T HA 0.327 4.678 4.350 0.001 0.000 0.292 183 T C -1.892 172.814 174.700 0.011 0.000 1.055 183 T CA -1.237 60.883 62.100 0.033 0.000 1.009 183 T CB 1.490 70.401 68.868 0.072 0.000 1.118 183 T HN 0.129 nan 8.240 nan 0.000 0.497 184 P HA 0.007 nan 4.420 nan 0.000 0.223 184 P C 0.464 177.646 177.300 -0.197 0.000 1.144 184 P CA 0.821 63.811 63.100 -0.185 0.000 0.783 184 P CB 0.060 31.567 31.700 -0.321 0.000 0.771 185 W N -0.114 121.196 121.300 0.017 0.000 2.800 185 W HA 0.284 4.945 4.660 0.002 0.000 0.249 185 W C 1.015 177.549 176.519 0.025 0.000 1.294 185 W CA 0.807 58.170 57.345 0.031 0.000 1.402 185 W CB 0.107 29.590 29.460 0.038 0.000 1.126 185 W HN -0.068 nan 8.180 nan 0.000 0.652 186 G N -0.952 107.956 108.800 0.181 0.000 2.333 186 G HA2 0.073 4.034 3.960 0.001 0.000 0.330 186 G HA3 0.073 4.034 3.960 0.001 0.000 0.330 186 G C 0.167 175.110 174.900 0.072 0.000 1.465 186 G CA -0.231 44.939 45.100 0.116 0.000 0.996 186 G HN -0.035 nan 8.290 nan 0.000 0.655 187 S N -1.104 114.626 115.700 0.050 0.000 2.511 187 S HA 0.298 4.769 4.470 0.001 0.000 0.214 187 S C 0.522 175.139 174.600 0.030 0.000 0.997 187 S CA 0.245 58.463 58.200 0.029 0.000 0.908 187 S CB 0.358 63.571 63.200 0.022 0.000 0.803 187 S HN 0.425 nan 8.310 nan 0.000 0.504 188 K N 1.887 122.314 120.400 0.046 0.000 2.316 188 K HA 0.473 4.794 4.320 0.001 0.000 0.267 188 K C -0.768 175.873 176.600 0.068 0.000 1.025 188 K CA 0.048 56.368 56.287 0.055 0.000 0.896 188 K CB 1.138 33.672 32.500 0.058 0.000 1.124 188 K HN 0.381 nan 8.250 nan 0.000 0.451 189 M N 4.256 123.902 119.600 0.077 0.000 3.101 189 M HA 0.170 4.651 4.480 0.001 0.000 0.307 189 M C -2.237 174.202 176.300 0.232 0.000 1.315 189 M CA -1.507 53.857 55.300 0.107 0.000 0.734 189 M CB 1.100 33.726 32.600 0.043 0.000 1.392 189 M HN 0.087 nan 8.290 nan 0.000 0.496 190 P HA -0.009 nan 4.420 nan 0.000 0.272 190 P C -0.313 177.136 177.300 0.249 0.000 1.230 190 P CA -0.171 63.090 63.100 0.268 0.000 0.788 190 P CB 0.637 32.438 31.700 0.168 0.000 0.949 191 F N 1.592 121.603 119.950 0.101 0.000 2.612 191 F HA 0.239 4.767 4.527 0.001 0.000 0.389 191 F C 1.588 177.434 175.800 0.076 0.000 1.055 191 F CA 2.013 60.056 58.000 0.070 0.000 1.232 191 F CB -0.563 38.424 39.000 -0.022 0.000 1.044 191 F HN 0.735 nan 8.300 nan 0.000 0.560 192 G N 3.567 111.857 108.800 -0.851 0.000 2.159 192 G HA2 -0.333 3.627 3.960 0.001 0.000 0.256 192 G HA3 -0.333 3.627 3.960 0.001 0.000 0.256 192 G C 0.086 174.944 174.900 -0.069 0.000 0.977 192 G CA 0.195 44.945 45.100 -0.583 0.000 0.652 192 G HN 0.845 nan 8.290 nan 0.000 0.531 193 E N 0.089 120.291 120.200 0.003 0.000 2.366 193 E HA 0.423 4.774 4.350 0.001 0.000 0.266 193 E C 0.453 177.104 176.600 0.086 0.000 1.015 193 E CA -0.620 55.821 56.400 0.068 0.000 0.906 193 E CB 0.440 30.180 29.700 0.066 0.000 0.979 193 E HN 0.426 nan 8.360 nan 0.000 0.443 194 L N 6.161 127.400 121.223 0.027 0.000 2.325 194 L HA 0.113 4.454 4.340 0.001 0.000 0.284 194 L C 0.409 177.197 176.870 -0.137 0.000 1.089 194 L CA 0.337 55.067 54.840 -0.182 0.000 0.836 194 L CB 0.527 42.481 42.059 -0.176 0.000 1.184 194 L HN 0.760 nan 8.230 nan 0.000 0.444 195 M N 5.301 124.806 119.600 -0.159 0.000 2.466 195 M HA 0.210 4.691 4.480 0.001 0.000 0.265 195 M C 0.032 176.388 176.300 0.094 0.000 1.122 195 M CA 0.784 56.083 55.300 -0.003 0.000 1.157 195 M CB -0.475 32.139 32.600 0.024 0.000 1.352 195 M HN 0.548 nan 8.290 nan 0.000 0.464 196 F N 0.178 119.994 119.950 -0.222 0.000 2.650 196 F HA 0.531 5.059 4.527 0.001 0.000 0.310 196 F C -1.578 174.046 175.800 -0.293 0.000 1.112 196 F CA -0.881 57.021 58.000 -0.163 0.000 0.986 196 F CB 1.583 40.521 39.000 -0.104 0.000 1.285 196 F HN -0.003 nan 8.300 nan 0.000 0.440 197 E N 3.507 122.892 120.200 -1.357 0.000 2.274 197 E HA 0.382 4.733 4.350 0.001 0.000 0.269 197 E C -1.167 174.672 176.600 -1.268 0.000 0.891 197 E CA -0.757 54.950 56.400 -1.156 0.000 0.784 197 E CB 1.876 31.227 29.700 -0.582 0.000 1.225 197 E HN 0.793 nan 8.360 nan 0.000 0.412 198 S N 2.284 117.340 115.700 -1.072 0.000 2.569 198 S HA 0.106 4.577 4.470 0.001 0.000 0.274 198 S C 0.181 174.623 174.600 -0.263 0.000 1.353 198 S CA -0.381 57.508 58.200 -0.518 0.000 1.023 198 S CB 0.915 63.841 63.200 -0.457 0.000 0.876 198 S HN 0.438 nan 8.310 nan 0.000 0.540 199 S N 0.747 116.412 115.700 -0.059 0.000 2.475 199 S HA 0.631 5.101 4.470 0.001 0.000 0.249 199 S C -0.440 174.175 174.600 0.025 0.000 1.298 199 S CA -0.583 57.600 58.200 -0.029 0.000 1.125 199 S CB 0.023 63.221 63.200 -0.004 0.000 1.054 199 S HN 0.913 nan 8.310 nan 0.000 0.484 200 S N 1.087 116.794 115.700 0.012 0.000 2.552 200 S HA 0.611 5.082 4.470 0.001 0.000 0.272 200 S C -0.361 174.237 174.600 -0.004 0.000 1.150 200 S CA -0.441 57.769 58.200 0.017 0.000 0.849 200 S CB 1.759 65.004 63.200 0.075 0.000 1.113 200 S HN 0.614 nan 8.310 nan 0.000 0.458 201 S N 1.831 117.474 115.700 -0.095 0.000 2.754 201 S HA 0.422 4.893 4.470 0.001 0.000 0.247 201 S C -0.662 173.575 174.600 -0.604 0.000 1.031 201 S CA -0.216 57.851 58.200 -0.222 0.000 1.014 201 S CB -0.588 62.510 63.200 -0.170 0.000 0.918 201 S HN 0.674 nan 8.310 nan 0.000 0.519 202 C N 1.357 120.400 119.300 -0.428 0.000 2.441 202 C HA 0.860 5.320 4.460 0.001 0.000 0.318 202 C C 0.659 175.477 174.990 -0.288 0.000 1.222 202 C CA -0.312 58.411 59.018 -0.493 0.000 1.474 202 C CB 0.303 27.877 27.740 -0.276 0.000 2.125 202 C HN 0.809 nan 8.230 nan 0.000 0.479 203 G N 3.519 112.102 108.800 -0.361 0.000 3.129 203 G HA2 -0.137 3.823 3.960 0.001 0.000 0.686 203 G HA3 -0.137 3.823 3.960 0.001 0.000 0.686 203 G C -0.476 174.499 174.900 0.124 0.000 0.989 203 G CA -0.695 44.292 45.100 -0.189 0.000 0.810 203 G HN 0.741 nan 8.290 nan 0.000 0.539 204 W N 1.691 123.112 121.300 0.202 0.000 2.193 204 W HA 0.367 5.028 4.660 0.002 0.000 0.338 204 W C 0.662 177.092 176.519 -0.148 0.000 1.310 204 W CA -0.700 56.608 57.345 -0.062 0.000 1.243 204 W CB 0.409 29.701 29.460 -0.281 0.000 1.165 204 W HN 0.452 nan 8.180 nan 0.000 0.566 205 V N 5.235 125.210 119.914 0.101 0.000 2.338 205 V HA -0.046 4.074 4.120 0.001 0.000 0.255 205 V C 1.391 177.546 176.094 0.101 0.000 1.082 205 V CA -0.264 62.099 62.300 0.106 0.000 0.951 205 V CB -0.233 31.606 31.823 0.027 0.000 1.102 205 V HN 0.553 nan 8.190 nan 0.000 0.489 206 H N 3.262 122.465 119.070 0.221 0.000 2.423 206 H HA 0.107 4.664 4.556 0.001 0.000 0.297 206 H C 1.205 176.596 175.328 0.105 0.000 1.075 206 H CA 1.185 57.332 56.048 0.166 0.000 1.342 206 H CB 0.588 30.464 29.762 0.190 0.000 1.395 206 H HN 0.665 nan 8.280 nan 0.000 0.530 207 G N -0.188 108.755 108.800 0.238 0.000 2.746 207 G HA2 0.481 4.442 3.960 0.001 0.000 0.297 207 G HA3 0.481 4.442 3.960 0.001 0.000 0.297 207 G C -1.085 173.907 174.900 0.154 0.000 1.426 207 G CA -0.204 44.988 45.100 0.153 0.000 0.989 207 G HN 0.197 nan 8.290 nan 0.000 0.520 208 V N -2.017 117.958 119.914 0.102 0.000 2.914 208 V HA 0.914 5.035 4.120 0.001 0.000 0.314 208 V C -0.516 175.619 176.094 0.068 0.000 1.084 208 V CA -1.219 61.134 62.300 0.088 0.000 0.963 208 V CB 1.332 33.147 31.823 -0.012 0.000 1.025 208 V HN 1.290 nan 8.190 nan 0.000 0.432 209 C N 3.301 122.646 119.300 0.076 0.000 3.006 209 C HA 0.704 5.165 4.460 0.001 0.000 0.359 209 C C -1.048 174.105 174.990 0.272 0.000 1.103 209 C CA -0.514 58.610 59.018 0.176 0.000 1.286 209 C CB 0.880 28.747 27.740 0.212 0.000 1.694 209 C HN 0.962 nan 8.230 nan 0.000 0.511 210 F N 3.757 123.862 119.950 0.258 0.000 2.422 210 F HA 0.506 5.034 4.527 0.001 0.000 0.333 210 F C 1.214 177.008 175.800 -0.009 0.000 1.095 210 F CA -0.219 57.863 58.000 0.137 0.000 1.038 210 F CB 1.900 40.934 39.000 0.058 0.000 1.156 210 F HN 0.791 nan 8.300 nan 0.000 0.483 211 S N 2.589 118.177 115.700 -0.185 0.000 2.617 211 S HA 0.327 4.797 4.470 0.001 0.000 0.259 211 S C 1.124 175.576 174.600 -0.248 0.000 1.301 211 S CA -0.289 57.483 58.200 -0.714 0.000 0.984 211 S CB 1.316 63.871 63.200 -1.076 0.000 0.954 211 S HN 0.837 nan 8.310 nan 0.000 0.572 212 A N 1.932 124.639 122.820 -0.188 0.000 1.903 212 A HA -0.216 4.105 4.320 0.001 0.000 0.219 212 A C 1.976 179.484 177.584 -0.128 0.000 1.191 212 A CA 2.101 54.085 52.037 -0.090 0.000 0.638 212 A CB -1.335 17.640 19.000 -0.042 0.000 0.823 212 A HN 1.014 nan 8.150 nan 0.000 0.451 213 N N -0.999 117.611 118.700 -0.149 0.000 2.336 213 N HA 0.201 4.941 4.740 0.001 0.000 0.189 213 N C 1.003 176.377 175.510 -0.227 0.000 1.113 213 N CA 1.056 54.023 53.050 -0.137 0.000 0.858 213 N CB -0.647 37.795 38.487 -0.075 0.000 0.970 213 N HN 0.881 nan 8.380 nan 0.000 0.471 214 G N 0.531 109.136 108.800 -0.326 0.000 2.233 214 G HA2 -0.346 3.615 3.960 0.001 0.000 0.270 214 G HA3 -0.346 3.615 3.960 0.001 0.000 0.270 214 G C 0.685 175.639 174.900 0.089 0.000 1.011 214 G CA 0.936 45.742 45.100 -0.490 0.000 0.762 214 G HN 0.764 nan 8.290 nan 0.000 0.511 215 S N -1.614 114.155 115.700 0.115 0.000 2.556 215 S HA 0.464 4.935 4.470 0.001 0.000 0.216 215 S C 0.815 175.514 174.600 0.166 0.000 0.970 215 S CA 0.005 58.274 58.200 0.114 0.000 0.912 215 S CB 0.630 63.787 63.200 -0.073 0.000 0.790 215 S HN 0.592 nan 8.310 nan 0.000 0.504 216 R N 0.136 120.814 120.500 0.297 0.000 2.673 216 R HA 0.717 5.058 4.340 0.001 0.000 0.281 216 R C -1.995 174.577 176.300 0.453 0.000 0.991 216 R CA -0.608 55.664 56.100 0.288 0.000 0.896 216 R CB 2.434 32.740 30.300 0.010 0.000 1.201 216 R HN 0.155 nan 8.270 nan 0.000 0.457 217 V N 1.708 121.885 119.914 0.437 0.000 2.638 217 V HA 0.838 4.959 4.120 0.001 0.000 0.306 217 V C -1.183 175.100 176.094 0.314 0.000 1.052 217 V CA -0.365 62.086 62.300 0.253 0.000 0.885 217 V CB 1.737 33.402 31.823 -0.263 0.000 0.999 217 V HN 0.942 nan 8.190 nan 0.000 0.424 218 A N 5.991 128.991 122.820 0.300 0.000 2.356 218 A HA 1.059 5.380 4.320 0.001 0.000 0.323 218 A C -1.339 176.340 177.584 0.159 0.000 1.119 218 A CA -0.504 51.550 52.037 0.028 0.000 0.790 218 A CB 1.466 20.255 19.000 -0.352 0.000 1.273 218 A HN 1.752 nan 8.150 nan 0.000 0.452 219 W N 0.087 121.322 121.300 -0.108 0.000 3.213 219 W HA 0.612 5.272 4.660 0.001 0.000 0.318 219 W C -1.591 174.882 176.519 -0.075 0.000 1.248 219 W CA -1.035 56.266 57.345 -0.073 0.000 1.187 219 W CB 0.717 30.153 29.460 -0.041 0.000 1.403 219 W HN 0.847 nan 8.180 nan 0.000 0.556 220 V N 0.523 120.523 119.914 0.143 0.000 2.555 220 V HA 0.867 4.988 4.120 0.001 0.000 0.302 220 V C -0.366 175.863 176.094 0.226 0.000 1.038 220 V CA -0.698 61.638 62.300 0.060 0.000 0.887 220 V CB 0.964 32.807 31.823 0.033 0.000 0.991 220 V HN 0.700 nan 8.190 nan 0.000 0.434 221 S N 1.008 116.811 115.700 0.172 0.000 2.689 221 S HA 0.471 4.942 4.470 0.001 0.000 0.306 221 S C 0.455 175.157 174.600 0.170 0.000 1.104 221 S CA -0.377 57.937 58.200 0.191 0.000 0.973 221 S CB 1.485 64.797 63.200 0.188 0.000 1.121 221 S HN 0.995 nan 8.310 nan 0.000 0.523 222 H N 1.299 120.385 119.070 0.027 0.000 2.521 222 H HA -0.028 4.529 4.556 0.001 0.000 0.286 222 H C 0.858 176.144 175.328 -0.069 0.000 1.034 222 H CA 1.566 57.638 56.048 0.041 0.000 1.278 222 H CB -0.001 29.668 29.762 -0.154 0.000 1.386 222 H HN 0.603 nan 8.280 nan 0.000 0.567 223 D N -1.101 119.251 120.400 -0.081 0.000 2.332 223 D HA 0.001 4.642 4.640 0.001 0.000 0.244 223 D C 0.062 176.296 176.300 -0.111 0.000 1.136 223 D CA 0.440 54.367 54.000 -0.122 0.000 0.884 223 D CB -0.483 40.246 40.800 -0.119 0.000 0.906 223 D HN 0.037 nan 8.370 nan 0.000 0.520 224 S N -0.846 114.788 115.700 -0.110 0.000 3.706 224 S HA -0.153 4.318 4.470 0.001 0.000 0.363 224 S C 0.108 174.650 174.600 -0.097 0.000 0.999 224 S CA 0.939 59.083 58.200 -0.094 0.000 1.143 224 S CB -1.997 61.144 63.200 -0.099 0.000 0.902 224 S HN 0.867 nan 8.310 nan 0.000 0.476 225 T N -2.519 111.970 114.554 -0.107 0.000 2.906 225 T HA 0.783 5.134 4.350 0.001 0.000 0.295 225 T C -0.424 174.119 174.700 -0.261 0.000 1.061 225 T CA -0.534 61.466 62.100 -0.168 0.000 1.000 225 T CB 2.198 70.986 68.868 -0.133 0.000 1.103 225 T HN 0.454 nan 8.240 nan 0.000 0.486 226 V N 1.197 120.859 119.914 -0.419 0.000 2.628 226 V HA 0.774 4.894 4.120 0.001 0.000 0.306 226 V C -0.894 174.812 176.094 -0.646 0.000 1.045 226 V CA -0.435 61.518 62.300 -0.579 0.000 0.905 226 V CB 1.053 32.354 31.823 -0.870 0.000 0.997 226 V HN 1.322 nan 8.190 nan 0.000 0.436 227 C N 5.426 124.176 119.300 -0.917 0.000 2.971 227 C HA 0.780 5.240 4.460 0.001 0.000 0.310 227 C C -0.641 173.730 174.990 -1.031 0.000 1.285 227 C CA -0.919 57.435 59.018 -1.107 0.000 1.593 227 C CB 1.551 28.199 27.740 -1.819 0.000 2.076 227 C HN 0.997 nan 8.230 nan 0.000 0.472 228 L N 1.879 122.674 121.223 -0.715 0.000 2.562 228 L HA 0.719 5.059 4.340 0.001 0.000 0.266 228 L C -0.659 176.089 176.870 -0.203 0.000 0.949 228 L CA -0.018 54.577 54.840 -0.409 0.000 0.879 228 L CB 1.275 43.078 42.059 -0.428 0.000 1.278 228 L HN 0.851 nan 8.230 nan 0.000 0.404 229 A N 3.086 125.934 122.820 0.047 0.000 2.271 229 A HA 0.456 4.777 4.320 0.001 0.000 0.317 229 A C -0.937 176.695 177.584 0.080 0.000 1.245 229 A CA -0.483 51.628 52.037 0.125 0.000 0.857 229 A CB 0.701 19.749 19.000 0.079 0.000 1.175 229 A HN 0.668 nan 8.150 nan 0.000 0.512 230 D N 3.312 123.710 120.400 -0.005 0.000 2.359 230 D HA 0.437 5.077 4.640 0.001 0.000 0.230 230 D C 1.107 177.275 176.300 -0.220 0.000 1.118 230 D CA 0.345 54.309 54.000 -0.060 0.000 0.844 230 D CB 1.583 42.418 40.800 0.057 0.000 1.059 230 D HN 0.483 nan 8.370 nan 0.000 0.493 231 A N 3.815 126.289 122.820 -0.577 0.000 2.067 231 A HA -0.126 4.195 4.320 0.001 0.000 0.219 231 A C 1.443 178.745 177.584 -0.470 0.000 1.158 231 A CA 0.799 52.265 52.037 -0.951 0.000 0.661 231 A CB 0.108 17.835 19.000 -2.122 0.000 0.801 231 A HN 0.466 nan 8.150 nan 0.000 0.452 232 D N -0.224 120.006 120.400 -0.284 0.000 2.324 232 D HA 0.073 4.714 4.640 0.001 0.000 0.235 232 D C 0.196 176.446 176.300 -0.083 0.000 1.095 232 D CA 0.666 54.574 54.000 -0.153 0.000 0.871 232 D CB 0.083 40.831 40.800 -0.086 0.000 0.906 232 D HN 0.464 nan 8.370 nan 0.000 0.522 233 K N 0.719 121.070 120.400 -0.082 0.000 3.320 233 K HA 0.102 4.423 4.320 0.001 0.000 0.194 233 K C -0.182 176.410 176.600 -0.014 0.000 1.085 233 K CA -0.460 55.815 56.287 -0.020 0.000 0.901 233 K CB 1.057 33.578 32.500 0.035 0.000 0.765 233 K HN -0.290 nan 8.250 nan 0.000 0.480 234 K N 0.670 121.046 120.400 -0.040 0.000 3.069 234 K HA -0.229 4.092 4.320 0.001 0.000 0.267 234 K C 0.146 176.767 176.600 0.036 0.000 1.082 234 K CA 1.032 57.317 56.287 -0.004 0.000 0.782 234 K CB -1.765 30.749 32.500 0.023 0.000 1.230 234 K HN 0.762 nan 8.250 nan 0.000 0.488 235 M N -3.381 116.209 119.600 -0.017 0.000 2.818 235 M HA -0.270 4.211 4.480 0.001 0.000 0.204 235 M C 0.430 176.830 176.300 0.167 0.000 0.552 235 M CA 1.241 56.587 55.300 0.077 0.000 0.687 235 M CB -1.765 31.006 32.600 0.285 0.000 2.512 235 M HN 0.418 nan 8.290 nan 0.000 0.563 236 A N 0.603 123.487 122.820 0.108 0.000 2.520 236 A HA 0.431 4.752 4.320 0.001 0.000 0.235 236 A C 0.342 178.019 177.584 0.155 0.000 1.065 236 A CA 0.071 52.187 52.037 0.131 0.000 0.764 236 A CB 0.378 19.441 19.000 0.104 0.000 1.002 236 A HN 0.298 nan 8.150 nan 0.000 0.502 237 V N 2.243 122.261 119.914 0.174 0.000 2.378 237 V HA 0.547 4.668 4.120 0.001 0.000 0.288 237 V C 0.646 176.785 176.094 0.076 0.000 1.016 237 V CA -0.126 62.273 62.300 0.165 0.000 0.840 237 V CB 1.015 33.016 31.823 0.296 0.000 0.994 237 V HN 1.179 nan 8.190 nan 0.000 0.431 238 A N 4.064 126.886 122.820 0.003 0.000 2.316 238 A HA 0.832 5.152 4.320 0.001 0.000 0.284 238 A C 0.177 177.695 177.584 -0.109 0.000 1.115 238 A CA -0.238 51.802 52.037 0.005 0.000 0.812 238 A CB 0.686 19.739 19.000 0.088 0.000 1.064 238 A HN 0.740 nan 8.150 nan 0.000 0.489 239 T N 1.825 116.332 114.554 -0.078 0.000 2.921 239 T HA 0.511 4.861 4.350 0.001 0.000 0.297 239 T C -1.336 173.297 174.700 -0.112 0.000 1.013 239 T CA -0.237 61.780 62.100 -0.138 0.000 0.990 239 T CB 1.194 70.008 68.868 -0.090 0.000 1.023 239 T HN 0.623 nan 8.240 nan 0.000 0.447 240 L N 3.196 124.313 121.223 -0.177 0.000 2.372 240 L HA 0.833 5.174 4.340 0.001 0.000 0.274 240 L C -0.475 176.308 176.870 -0.145 0.000 0.988 240 L CA -0.603 54.161 54.840 -0.126 0.000 0.833 240 L CB 1.085 43.073 42.059 -0.120 0.000 1.236 240 L HN 0.795 nan 8.230 nan 0.000 0.410 241 A N 3.571 126.339 122.820 -0.086 0.000 2.302 241 A HA 0.611 4.932 4.320 0.001 0.000 0.295 241 A C 0.213 177.753 177.584 -0.072 0.000 1.235 241 A CA -0.075 51.911 52.037 -0.086 0.000 0.876 241 A CB 0.368 19.327 19.000 -0.067 0.000 1.133 241 A HN 0.790 nan 8.150 nan 0.000 0.533 242 S N 1.483 117.136 115.700 -0.078 0.000 2.614 242 S HA 0.196 4.667 4.470 0.001 0.000 0.265 242 S C 0.678 175.223 174.600 -0.092 0.000 1.303 242 S CA -0.166 57.989 58.200 -0.074 0.000 1.000 242 S CB 0.624 63.809 63.200 -0.025 0.000 0.935 242 S HN 0.690 nan 8.310 nan 0.000 0.551 243 E N 0.495 120.621 120.200 -0.125 0.000 2.474 243 E HA 0.122 4.473 4.350 0.001 0.000 0.195 243 E C 0.502 177.058 176.600 -0.073 0.000 1.039 243 E CA 0.113 56.454 56.400 -0.098 0.000 0.881 243 E CB 0.545 30.177 29.700 -0.113 0.000 0.970 243 E HN 0.823 nan 8.360 nan 0.000 0.486 244 T N -2.317 112.196 114.554 -0.068 0.000 2.797 244 T HA 0.456 4.807 4.350 0.001 0.000 0.267 244 T C 0.438 175.107 174.700 -0.051 0.000 0.986 244 T CA -0.857 61.220 62.100 -0.039 0.000 0.999 244 T CB 0.617 69.482 68.868 -0.005 0.000 1.508 244 T HN -0.131 nan 8.240 nan 0.000 0.595 245 L N 1.554 122.746 121.223 -0.051 0.000 2.472 245 L HA 0.355 4.696 4.340 0.001 0.000 0.260 245 L C -2.180 174.661 176.870 -0.049 0.000 1.209 245 L CA -2.129 52.676 54.840 -0.058 0.000 0.817 245 L CB -0.123 41.919 42.059 -0.027 0.000 1.106 245 L HN 0.460 nan 8.230 nan 0.000 0.479 246 P HA 0.048 nan 4.420 nan 0.000 0.267 246 P C -0.913 176.411 177.300 0.040 0.000 1.200 246 P CA 0.153 63.229 63.100 -0.040 0.000 0.772 246 P CB 0.396 31.972 31.700 -0.206 0.000 0.855 247 L N 3.041 124.287 121.223 0.039 0.000 2.325 247 L HA 0.301 4.642 4.340 0.001 0.000 0.279 247 L C 1.423 178.305 176.870 0.020 0.000 1.054 247 L CA -0.306 54.538 54.840 0.006 0.000 0.804 247 L CB 0.694 42.771 42.059 0.029 0.000 1.200 247 L HN 0.353 nan 8.230 nan 0.000 0.436 248 L N 2.046 123.213 121.223 -0.093 0.000 2.575 248 L HA 0.440 4.781 4.340 0.001 0.000 0.228 248 L C 0.564 177.426 176.870 -0.014 0.000 1.075 248 L CA 0.123 54.886 54.840 -0.128 0.000 0.867 248 L CB 0.320 42.190 42.059 -0.315 0.000 1.097 248 L HN 0.696 nan 8.230 nan 0.000 0.485 249 A N -0.178 122.632 122.820 -0.017 0.000 2.498 249 A HA 0.752 5.073 4.320 0.001 0.000 0.298 249 A C -1.466 176.115 177.584 -0.004 0.000 1.075 249 A CA -0.432 51.610 52.037 0.008 0.000 0.714 249 A CB 2.551 21.554 19.000 0.006 0.000 1.299 249 A HN -0.179 nan 8.150 nan 0.000 0.407 250 V N 0.160 120.074 119.914 -0.000 0.000 3.147 250 V HA 0.892 5.013 4.120 0.001 0.000 0.299 250 V C -0.952 175.120 176.094 -0.035 0.000 1.302 250 V CA 0.585 62.858 62.300 -0.045 0.000 1.015 250 V CB 2.276 34.057 31.823 -0.071 0.000 1.086 250 V HN 1.737 nan 8.190 nan 0.000 0.437 251 T N 4.190 118.691 114.554 -0.088 0.000 2.885 251 T HA 0.606 4.956 4.350 0.001 0.000 0.322 251 T C -1.521 173.146 174.700 -0.055 0.000 1.387 251 T CA -0.264 61.831 62.100 -0.009 0.000 1.041 251 T CB 1.019 69.916 68.868 0.049 0.000 1.287 251 T HN 0.488 nan 8.240 nan 0.000 0.491 252 F N 3.700 123.676 119.950 0.042 0.000 2.399 252 F HA 0.403 4.931 4.527 0.001 0.000 0.342 252 F C 1.646 177.473 175.800 0.046 0.000 1.106 252 F CA -0.449 57.580 58.000 0.047 0.000 1.196 252 F CB 0.891 39.934 39.000 0.073 0.000 1.163 252 F HN 0.547 nan 8.300 nan 0.000 0.547 253 I N -0.905 119.793 120.570 0.214 0.000 4.082 253 I HA 0.330 4.501 4.170 0.001 0.000 0.337 253 I C 0.117 176.338 176.117 0.174 0.000 1.352 253 I CA 0.036 61.436 61.300 0.166 0.000 1.097 253 I CB 0.037 38.109 38.000 0.121 0.000 1.048 253 I HN 0.558 nan 8.210 nan 0.000 0.393 254 T N -3.803 110.881 114.554 0.217 0.000 2.677 254 T HA 0.241 4.592 4.350 0.001 0.000 0.305 254 T C 0.282 175.112 174.700 0.217 0.000 1.569 254 T CA -0.522 61.680 62.100 0.170 0.000 0.984 254 T CB 1.452 70.400 68.868 0.134 0.000 1.629 254 T HN -0.059 nan 8.240 nan 0.000 0.494 255 E N 0.484 120.763 120.200 0.131 0.000 2.265 255 E HA 0.025 4.376 4.350 0.001 0.000 0.196 255 E C 1.244 177.991 176.600 0.246 0.000 0.996 255 E CA 1.177 57.632 56.400 0.092 0.000 0.832 255 E CB -0.128 29.600 29.700 0.047 0.000 0.756 255 E HN 0.591 nan 8.360 nan 0.000 0.491 256 S N -0.551 115.320 115.700 0.284 0.000 2.730 256 S HA 0.200 4.671 4.470 0.001 0.000 0.244 256 S C -0.011 174.764 174.600 0.292 0.000 1.022 256 S CA -0.293 58.112 58.200 0.342 0.000 1.014 256 S CB 0.986 64.323 63.200 0.229 0.000 0.963 256 S HN -0.107 nan 8.310 nan 0.000 0.540 257 S N 1.651 117.515 115.700 0.274 0.000 2.532 257 S HA 0.676 5.146 4.470 0.001 0.000 0.299 257 S C -0.812 173.827 174.600 0.065 0.000 1.105 257 S CA -0.572 57.718 58.200 0.149 0.000 1.018 257 S CB 1.422 64.686 63.200 0.108 0.000 1.021 257 S HN 0.245 nan 8.310 nan 0.000 0.483 258 L N 2.456 123.655 121.223 -0.039 0.000 2.342 258 L HA 0.781 5.122 4.340 0.001 0.000 0.271 258 L C -1.013 175.803 176.870 -0.090 0.000 1.008 258 L CA -0.965 53.778 54.840 -0.162 0.000 0.818 258 L CB 1.898 43.802 42.059 -0.258 0.000 1.296 258 L HN 0.313 nan 8.230 nan 0.000 0.427 259 V N 1.473 121.285 119.914 -0.169 0.000 2.577 259 V HA 0.852 4.973 4.120 0.001 0.000 0.303 259 V C -0.341 175.630 176.094 -0.204 0.000 1.042 259 V CA -0.367 61.778 62.300 -0.260 0.000 0.872 259 V CB 1.676 33.148 31.823 -0.584 0.000 0.998 259 V HN 0.900 nan 8.190 nan 0.000 0.423 260 A N 3.647 126.410 122.820 -0.095 0.000 2.532 260 A HA 1.090 5.411 4.320 0.001 0.000 0.290 260 A C -0.648 176.912 177.584 -0.040 0.000 1.143 260 A CA -0.170 51.847 52.037 -0.033 0.000 0.728 260 A CB 2.180 21.235 19.000 0.092 0.000 1.317 260 A HN 1.742 nan 8.150 nan 0.000 0.414 261 A N -1.036 121.757 122.820 -0.046 0.000 2.606 261 A HA 0.961 5.282 4.320 0.001 0.000 0.293 261 A C -0.044 177.474 177.584 -0.110 0.000 1.082 261 A CA 0.165 52.156 52.037 -0.077 0.000 0.685 261 A CB 1.122 20.076 19.000 -0.077 0.000 1.284 261 A HN 2.512 nan 8.150 nan 0.000 0.408 262 G N -0.894 107.799 108.800 -0.179 0.000 2.696 262 G HA2 0.375 4.336 3.960 0.001 0.000 0.151 262 G HA3 0.375 4.336 3.960 0.001 0.000 0.151 262 G C 0.186 174.899 174.900 -0.310 0.000 1.197 262 G CA 0.043 44.994 45.100 -0.248 0.000 1.053 262 G HN 0.664 nan 8.290 nan 0.000 0.546 263 H N 0.832 119.817 119.070 -0.141 0.000 2.521 263 H HA 0.005 4.562 4.556 0.001 0.000 0.286 263 H C 1.398 176.623 175.328 -0.172 0.000 1.034 263 H CA 1.355 57.330 56.048 -0.122 0.000 1.278 263 H CB 0.349 30.063 29.762 -0.081 0.000 1.386 263 H HN 0.297 nan 8.280 nan 0.000 0.567 264 D N -0.182 120.083 120.400 -0.224 0.000 2.312 264 D HA -0.043 4.598 4.640 0.001 0.000 0.211 264 D C 1.159 177.170 176.300 -0.482 0.000 0.964 264 D CA 0.556 54.290 54.000 -0.443 0.000 0.877 264 D CB 0.150 40.397 40.800 -0.921 0.000 0.924 264 D HN 0.355 nan 8.370 nan 0.000 0.515 265 C N -0.962 118.137 119.300 -0.335 0.000 4.912 265 C HA -0.202 4.259 4.460 0.001 0.000 0.241 265 C C 0.030 175.053 174.990 0.055 0.000 1.248 265 C CA -0.119 58.845 59.018 -0.091 0.000 1.473 265 C CB -2.952 24.828 27.740 0.068 0.000 1.735 265 C HN 0.402 nan 8.230 nan 0.000 0.666 266 F N -0.950 119.050 119.950 0.083 0.000 2.588 266 F HA 0.875 5.403 4.527 0.001 0.000 0.310 266 F C -2.719 173.053 175.800 -0.047 0.000 1.082 266 F CA -3.392 54.642 58.000 0.057 0.000 0.929 266 F CB 0.394 39.430 39.000 0.060 0.000 1.254 266 F HN -0.159 nan 8.300 nan 0.000 0.455 267 P HA 0.385 nan 4.420 nan 0.000 0.279 267 P C -0.938 176.381 177.300 0.031 0.000 1.239 267 P CA -0.206 62.851 63.100 -0.071 0.000 0.789 267 P CB 2.024 33.508 31.700 -0.360 0.000 0.933 268 V N 0.989 120.892 119.914 -0.018 0.000 3.040 268 V HA 0.663 4.784 4.120 0.001 0.000 0.312 268 V C -0.884 175.016 176.094 -0.323 0.000 1.115 268 V CA -1.263 60.967 62.300 -0.116 0.000 0.998 268 V CB 1.913 33.771 31.823 0.057 0.000 1.042 268 V HN 0.398 nan 8.190 nan 0.000 0.433 269 L N 2.300 123.196 121.223 -0.545 0.000 2.325 269 L HA 0.841 5.182 4.340 0.001 0.000 0.278 269 L C -1.256 175.162 176.870 -0.755 0.000 1.023 269 L CA -0.215 54.334 54.840 -0.487 0.000 0.811 269 L CB 1.336 43.193 42.059 -0.336 0.000 1.249 269 L HN 0.703 nan 8.230 nan 0.000 0.431 270 F N 1.754 121.633 119.950 -0.118 0.000 2.556 270 F HA 0.653 5.181 4.527 0.001 0.000 0.314 270 F C 0.099 175.874 175.800 -0.042 0.000 1.106 270 F CA -0.511 57.453 58.000 -0.059 0.000 0.911 270 F CB 2.505 41.481 39.000 -0.041 0.000 1.190 270 F HN 0.584 nan 8.300 nan 0.000 0.448 271 T N -0.600 114.063 114.554 0.182 0.000 2.908 271 T HA 0.544 4.895 4.350 0.001 0.000 0.290 271 T C -1.674 173.162 174.700 0.226 0.000 1.034 271 T CA -0.728 61.464 62.100 0.152 0.000 1.010 271 T CB 1.856 70.772 68.868 0.079 0.000 1.068 271 T HN 0.476 nan 8.240 nan 0.000 0.481 272 Y N 1.764 122.110 120.300 0.077 0.000 2.341 272 Y HA 0.481 5.032 4.550 0.001 0.000 0.338 272 Y C -0.755 175.181 175.900 0.060 0.000 0.965 272 Y CA -1.533 56.609 58.100 0.070 0.000 1.108 272 Y CB 1.571 40.091 38.460 0.100 0.000 1.180 272 Y HN 0.819 nan 8.280 nan 0.000 0.458 273 D N 4.157 124.300 120.400 -0.429 0.000 2.467 273 D HA 0.086 4.727 4.640 0.001 0.000 0.220 273 D C 0.761 176.598 176.300 -0.771 0.000 1.103 273 D CA 0.267 54.010 54.000 -0.428 0.000 0.886 273 D CB 1.594 42.277 40.800 -0.194 0.000 1.025 273 D HN 0.757 nan 8.370 nan 0.000 0.514 274 S N 3.051 118.295 115.700 -0.760 0.000 2.365 274 S HA -0.244 4.227 4.470 0.001 0.000 0.225 274 S C 1.933 176.373 174.600 -0.266 0.000 1.039 274 S CA 1.785 59.647 58.200 -0.562 0.000 1.033 274 S CB 0.023 63.100 63.200 -0.205 0.000 0.887 274 S HN 0.628 nan 8.310 nan 0.000 0.447 275 A N 1.277 123.988 122.820 -0.182 0.000 1.865 275 A HA 0.122 4.442 4.320 0.001 0.000 0.217 275 A C 2.472 180.003 177.584 -0.089 0.000 1.191 275 A CA 2.097 54.074 52.037 -0.100 0.000 0.623 275 A CB -1.454 17.501 19.000 -0.074 0.000 0.826 275 A HN 0.776 nan 8.150 nan 0.000 0.444 276 A N -1.976 120.778 122.820 -0.110 0.000 1.969 276 A HA 0.332 4.653 4.320 0.001 0.000 0.218 276 A C 2.088 179.643 177.584 -0.049 0.000 1.169 276 A CA 1.686 53.682 52.037 -0.068 0.000 0.635 276 A CB -1.116 17.847 19.000 -0.061 0.000 0.810 276 A HN 2.097 nan 8.150 nan 0.000 0.445 277 G N -1.039 107.694 108.800 -0.112 0.000 2.160 277 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 277 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 277 G C 0.052 175.041 174.900 0.148 0.000 1.022 277 G CA 0.781 45.906 45.100 0.040 0.000 0.741 277 G HN 0.873 nan 8.290 nan 0.000 0.508 278 K N -0.447 119.985 120.400 0.053 0.000 2.328 278 K HA 0.805 5.126 4.320 0.001 0.000 0.246 278 K C -0.173 176.533 176.600 0.177 0.000 0.955 278 K CA -1.151 55.202 56.287 0.110 0.000 0.817 278 K CB 1.181 33.710 32.500 0.047 0.000 1.208 278 K HN 0.099 nan 8.250 nan 0.000 0.432 279 L N 1.851 123.175 121.223 0.169 0.000 2.322 279 L HA 0.430 4.771 4.340 0.001 0.000 0.279 279 L C -0.409 176.558 176.870 0.163 0.000 1.036 279 L CA -0.529 54.419 54.840 0.179 0.000 0.807 279 L CB 2.060 44.162 42.059 0.071 0.000 1.226 279 L HN 0.667 nan 8.230 nan 0.000 0.433 280 S N 1.256 117.084 115.700 0.212 0.000 2.599 280 S HA 0.496 4.966 4.470 0.001 0.000 0.294 280 S C -1.090 173.722 174.600 0.353 0.000 1.094 280 S CA -0.474 57.863 58.200 0.228 0.000 0.931 280 S CB 1.736 65.015 63.200 0.131 0.000 1.093 280 S HN 0.338 nan 8.310 nan 0.000 0.488 281 F N 2.246 122.287 119.950 0.151 0.000 2.413 281 F HA 0.521 5.048 4.527 0.001 0.000 0.359 281 F C 1.133 176.862 175.800 -0.117 0.000 1.122 281 F CA -0.842 57.161 58.000 0.005 0.000 1.160 281 F CB 0.413 39.432 39.000 0.032 0.000 1.146 281 F HN 0.670 nan 8.300 nan 0.000 0.514 282 G N 3.536 111.892 108.800 -0.741 0.000 2.920 282 G HA2 0.384 4.345 3.960 0.001 0.000 0.208 282 G HA3 0.384 4.345 3.960 0.001 0.000 0.208 282 G C 0.642 175.034 174.900 -0.846 0.000 1.159 282 G CA 0.321 45.053 45.100 -0.612 0.000 0.784 282 G HN 1.362 nan 8.290 nan 0.000 0.535 283 G N -0.631 107.112 108.800 -1.762 0.000 2.707 283 G HA2 -0.155 3.805 3.960 0.001 0.000 0.686 283 G HA3 -0.155 3.805 3.960 0.001 0.000 0.686 283 G C -0.220 174.274 174.900 -0.678 0.000 1.315 283 G CA -0.364 44.027 45.100 -1.182 0.000 0.832 283 G HN 0.543 nan 8.290 nan 0.000 0.573 284 R N -0.161 120.180 120.500 -0.265 0.000 2.590 284 R HA 0.417 4.757 4.340 0.001 0.000 0.274 284 R C 0.990 177.165 176.300 -0.208 0.000 1.061 284 R CA -0.236 55.737 56.100 -0.213 0.000 1.081 284 R CB 0.097 30.152 30.300 -0.407 0.000 0.984 284 R HN 0.512 nan 8.270 nan 0.000 0.448 285 L N 1.522 122.650 121.223 -0.157 0.000 2.638 285 L HA 0.157 4.497 4.340 0.001 0.000 0.232 285 L C 0.430 177.283 176.870 -0.028 0.000 1.099 285 L CA 0.006 54.791 54.840 -0.092 0.000 0.883 285 L CB 0.222 42.240 42.059 -0.068 0.000 1.136 285 L HN 0.570 nan 8.230 nan 0.000 0.492 286 D N 1.968 122.328 120.400 -0.066 0.000 2.499 286 D HA 0.227 4.867 4.640 0.001 0.000 0.225 286 D C -0.452 175.835 176.300 -0.022 0.000 1.124 286 D CA -0.140 53.916 54.000 0.093 0.000 0.938 286 D CB 0.816 41.730 40.800 0.189 0.000 1.014 286 D HN -0.074 nan 8.370 nan 0.000 0.517 287 V N 2.613 122.530 119.914 0.004 0.000 2.427 287 V HA 0.687 4.807 4.120 0.001 0.000 0.286 287 V C -1.638 174.454 176.094 -0.002 0.000 1.034 287 V CA -1.254 61.022 62.300 -0.040 0.000 0.893 287 V CB 0.861 32.658 31.823 -0.044 0.000 0.982 287 V HN 0.329 nan 8.190 nan 0.000 0.452 320 G N -0.466 108.342 108.800 0.014 0.000 5.414 320 G HA2 0.528 4.489 3.960 0.001 0.000 0.202 320 G HA3 0.528 4.489 3.960 0.001 0.000 0.202 320 G C -1.040 173.877 174.900 0.027 0.000 0.727 320 G CA -0.053 45.056 45.100 0.016 0.000 0.670 320 G HN 0.511 nan 8.290 nan 0.000 0.442 321 L N 1.141 122.382 121.223 0.030 0.000 2.334 321 L HA 0.470 4.811 4.340 0.001 0.000 0.273 321 L C 0.740 177.638 176.870 0.046 0.000 1.013 321 L CA -0.848 54.023 54.840 0.053 0.000 0.816 321 L CB 1.689 43.792 42.059 0.074 0.000 1.278 321 L HN 0.360 nan 8.230 nan 0.000 0.431 322 D N -1.650 118.791 120.400 0.067 0.000 2.340 322 D HA -0.005 4.636 4.640 0.001 0.000 0.220 322 D C 0.491 176.837 176.300 0.077 0.000 1.039 322 D CA -0.064 53.966 54.000 0.051 0.000 0.866 322 D CB 0.220 41.044 40.800 0.038 0.000 0.913 322 D HN 0.383 nan 8.370 nan 0.000 0.523 323 S N -0.765 115.013 115.700 0.131 0.000 2.617 323 S HA 0.298 4.768 4.470 0.001 0.000 0.283 323 S C 0.901 175.570 174.600 0.115 0.000 1.189 323 S CA -0.921 57.400 58.200 0.202 0.000 1.036 323 S CB 1.723 65.133 63.200 0.350 0.000 1.014 323 S HN -0.022 nan 8.310 nan 0.000 0.522 324 L N 1.510 122.827 121.223 0.156 0.000 1.989 324 L HA -0.009 4.332 4.340 0.001 0.000 0.211 324 L C 1.291 178.022 176.870 -0.231 0.000 1.071 324 L CA 1.852 56.661 54.840 -0.050 0.000 0.749 324 L CB -1.112 41.006 42.059 0.097 0.000 0.890 324 L HN 0.738 nan 8.230 nan 0.000 0.431 325 H N 0.223 119.377 119.070 0.140 0.000 2.615 325 H HA 0.120 4.677 4.556 0.001 0.000 0.363 325 H C 0.631 175.997 175.328 0.064 0.000 1.148 325 H CA -0.009 56.136 56.048 0.161 0.000 1.401 325 H CB 1.042 30.966 29.762 0.270 0.000 1.461 325 H HN 0.028 nan 8.280 nan 0.000 0.588 326 K N 1.444 121.953 120.400 0.182 0.000 2.358 326 K HA 0.133 4.454 4.320 0.001 0.000 0.200 326 K C 0.328 176.997 176.600 0.115 0.000 1.030 326 K CA -0.035 56.313 56.287 0.103 0.000 1.097 326 K CB 0.520 33.049 32.500 0.049 0.000 0.862 326 K HN 0.465 nan 8.250 nan 0.000 0.534 327 N N -0.325 118.461 118.700 0.143 0.000 2.853 327 N HA 0.161 4.902 4.740 0.001 0.000 0.258 327 N C -1.231 174.311 175.510 0.053 0.000 1.444 327 N CA -0.404 52.703 53.050 0.094 0.000 0.837 327 N CB 1.565 40.104 38.487 0.087 0.000 1.489 327 N HN -0.243 nan 8.380 nan 0.000 0.529 328 S N 0.082 115.789 115.700 0.012 0.000 2.593 328 S HA 0.039 4.510 4.470 0.001 0.000 0.300 328 S C 0.177 174.676 174.600 -0.169 0.000 1.267 328 S CA -0.294 57.839 58.200 -0.113 0.000 1.065 328 S CB 0.068 63.140 63.200 -0.214 0.000 0.807 328 S HN 0.283 nan 8.310 nan 0.000 0.499 329 V N 3.893 123.673 119.914 -0.223 0.000 2.432 329 V HA 0.211 4.332 4.120 0.001 0.000 0.271 329 V C 1.104 177.078 176.094 -0.200 0.000 1.046 329 V CA 0.145 62.289 62.300 -0.259 0.000 0.945 329 V CB 1.140 32.829 31.823 -0.222 0.000 0.992 329 V HN 1.100 nan 8.190 nan 0.000 0.471 330 S N 2.981 118.597 115.700 -0.140 0.000 2.559 330 S HA 0.272 4.743 4.470 0.001 0.000 0.226 330 S C 0.211 174.790 174.600 -0.034 0.000 1.000 330 S CA -0.285 57.847 58.200 -0.112 0.000 0.948 330 S CB 0.267 63.402 63.200 -0.107 0.000 0.870 330 S HN 0.730 nan 8.310 nan 0.000 0.497 331 Q N 0.188 120.009 119.800 0.036 0.000 2.320 331 Q HA 0.665 5.005 4.340 0.001 0.000 0.272 331 Q C -2.193 173.940 176.000 0.222 0.000 1.023 331 Q CA -0.718 55.148 55.803 0.104 0.000 0.855 331 Q CB 2.140 30.933 28.738 0.091 0.000 1.367 331 Q HN 0.497 nan 8.270 nan 0.000 0.406 332 I N 2.296 122.985 120.570 0.199 0.000 2.686 332 I HA 0.676 4.846 4.170 0.001 0.000 0.295 332 I C -1.460 174.818 176.117 0.268 0.000 1.114 332 I CA -0.349 61.100 61.300 0.248 0.000 1.038 332 I CB 2.125 40.171 38.000 0.076 0.000 1.238 332 I HN 0.840 nan 8.210 nan 0.000 0.420 333 S N 5.334 121.260 115.700 0.375 0.000 2.588 333 S HA 0.594 5.065 4.470 0.001 0.000 0.275 333 S C -1.183 173.606 174.600 0.315 0.000 1.130 333 S CA -0.783 57.623 58.200 0.343 0.000 0.855 333 S CB 1.823 65.307 63.200 0.473 0.000 1.116 333 S HN 0.381 nan 8.310 nan 0.000 0.472 334 V N 2.812 122.872 119.914 0.243 0.000 2.408 334 V HA 0.250 4.371 4.120 0.001 0.000 0.267 334 V C 0.801 176.966 176.094 0.119 0.000 1.047 334 V CA -0.255 62.169 62.300 0.206 0.000 0.937 334 V CB 0.492 32.420 31.823 0.174 0.000 0.999 334 V HN 0.901 nan 8.190 nan 0.000 0.472 335 L N 3.960 125.213 121.223 0.050 0.000 2.249 335 L HA 0.159 4.500 4.340 0.001 0.000 0.207 335 L C 0.728 177.546 176.870 -0.086 0.000 1.090 335 L CA 0.661 55.417 54.840 -0.140 0.000 0.802 335 L CB 0.362 42.252 42.059 -0.282 0.000 0.947 335 L HN 0.828 nan 8.230 nan 0.000 0.453 336 S N -2.652 113.043 115.700 -0.009 0.000 2.543 336 S HA 0.602 5.073 4.470 0.001 0.000 0.274 336 S C 0.131 174.755 174.600 0.041 0.000 1.149 336 S CA -0.188 58.012 58.200 0.001 0.000 0.866 336 S CB 1.773 64.955 63.200 -0.029 0.000 1.111 336 S HN 0.277 nan 8.310 nan 0.000 0.457 337 G N 0.510 109.334 108.800 0.039 0.000 2.213 337 G HA2 0.299 4.260 3.960 0.001 0.000 0.236 337 G HA3 0.299 4.260 3.960 0.001 0.000 0.236 337 G C 1.506 176.446 174.900 0.066 0.000 0.991 337 G CA 0.604 45.736 45.100 0.052 0.000 0.629 337 G HN 2.638 nan 8.290 nan 0.000 0.517 338 G N -0.197 108.647 108.800 0.075 0.000 2.749 338 G HA2 -0.191 3.770 3.960 0.001 0.000 0.242 338 G HA3 -0.191 3.770 3.960 0.001 0.000 0.242 338 G C 0.643 175.609 174.900 0.109 0.000 1.364 338 G CA 0.832 45.984 45.100 0.088 0.000 0.888 338 G HN 0.986 nan 8.290 nan 0.000 0.566 339 K N 0.147 120.615 120.400 0.113 0.000 2.288 339 K HA 0.181 4.502 4.320 0.001 0.000 0.201 339 K C 2.959 179.627 176.600 0.113 0.000 1.048 339 K CA 1.416 57.786 56.287 0.138 0.000 0.956 339 K CB -0.181 32.401 32.500 0.137 0.000 0.746 339 K HN 0.650 nan 8.250 nan 0.000 0.461 340 A N 1.340 124.205 122.820 0.075 0.000 1.872 340 A HA -0.085 4.236 4.320 0.001 0.000 0.214 340 A C 1.427 179.055 177.584 0.073 0.000 1.187 340 A CA 1.332 53.404 52.037 0.058 0.000 0.614 340 A CB 0.095 19.117 19.000 0.037 0.000 0.826 340 A HN 0.057 nan 8.150 nan 0.000 0.442 341 K N -0.609 119.836 120.400 0.075 0.000 3.301 341 K HA 0.226 4.547 4.320 0.001 0.000 0.170 341 K C -0.830 175.821 176.600 0.086 0.000 1.061 341 K CA -0.378 55.954 56.287 0.075 0.000 0.807 341 K CB -0.093 32.440 32.500 0.055 0.000 0.889 341 K HN 0.351 nan 8.250 nan 0.000 0.564 342 C N 1.641 121.009 119.300 0.113 0.000 2.596 342 C HA 0.196 4.656 4.460 0.001 0.000 0.414 342 C C 1.612 176.680 174.990 0.131 0.000 1.396 342 C CA 0.850 59.949 59.018 0.135 0.000 1.698 342 C CB -0.566 27.287 27.740 0.188 0.000 2.572 342 C HN 0.841 nan 8.230 nan 0.000 0.604 343 S N 3.582 119.343 115.700 0.101 0.000 2.506 343 S HA 0.241 4.712 4.470 0.001 0.000 0.219 343 S C 0.174 174.809 174.600 0.059 0.000 1.031 343 S CA -0.058 58.186 58.200 0.072 0.000 0.911 343 S CB 0.020 63.242 63.200 0.036 0.000 0.812 343 S HN 0.916 nan 8.310 nan 0.000 0.497 344 Q N 0.383 120.225 119.800 0.070 0.000 2.309 344 Q HA 0.579 4.919 4.340 0.001 0.000 0.273 344 Q C -1.821 174.261 176.000 0.135 0.000 1.040 344 Q CA -0.754 55.058 55.803 0.016 0.000 0.834 344 Q CB 2.514 31.220 28.738 -0.054 0.000 1.345 344 Q HN 0.516 nan 8.270 nan 0.000 0.414 345 F N -1.100 118.943 119.950 0.154 0.000 2.603 345 F HA 0.846 5.374 4.527 0.001 0.000 0.317 345 F C -0.903 175.079 175.800 0.304 0.000 1.066 345 F CA -1.391 56.719 58.000 0.184 0.000 0.941 345 F CB 1.035 40.138 39.000 0.172 0.000 1.291 345 F HN 0.584 nan 8.300 nan 0.000 0.472 346 C N 1.965 121.629 119.300 0.606 0.000 2.493 346 C HA 0.950 5.410 4.460 0.001 0.000 0.326 346 C C -0.515 174.846 174.990 0.618 0.000 1.200 346 C CA 0.378 59.722 59.018 0.543 0.000 1.739 346 C CB 1.074 29.048 27.740 0.390 0.000 2.300 346 C HN 1.226 nan 8.230 nan 0.000 0.500 347 T N 1.502 116.420 114.554 0.608 0.000 2.912 347 T HA 0.793 5.144 4.350 0.001 0.000 0.299 347 T C -0.632 174.306 174.700 0.397 0.000 1.052 347 T CA -0.306 62.107 62.100 0.521 0.000 0.996 347 T CB 1.470 70.719 68.868 0.634 0.000 1.070 347 T HN 1.106 nan 8.240 nan 0.000 0.465 348 T N -0.535 114.159 114.554 0.233 0.000 2.912 348 T HA 0.873 5.224 4.350 0.001 0.000 0.299 348 T C 0.091 174.783 174.700 -0.013 0.000 1.052 348 T CA -0.563 61.635 62.100 0.162 0.000 0.996 348 T CB 1.736 70.718 68.868 0.190 0.000 1.070 348 T HN 1.235 nan 8.240 nan 0.000 0.465 349 G N 0.629 109.394 108.800 -0.058 0.000 2.949 349 G HA2 0.524 4.485 3.960 0.001 0.000 0.285 349 G HA3 0.524 4.485 3.960 0.001 0.000 0.285 349 G C 0.387 175.289 174.900 0.004 0.000 1.395 349 G CA -1.141 43.893 45.100 -0.110 0.000 0.901 349 G HN 0.726 nan 8.290 nan 0.000 0.519 350 M N 0.907 120.503 119.600 -0.006 0.000 2.632 350 M HA 0.031 4.512 4.480 0.001 0.000 0.256 350 M C 1.607 177.945 176.300 0.064 0.000 1.080 350 M CA 0.978 56.291 55.300 0.023 0.000 1.084 350 M CB -0.031 32.577 32.600 0.013 0.000 1.439 350 M HN 0.646 nan 8.290 nan 0.000 0.509 351 D N -0.657 119.815 120.400 0.120 0.000 2.340 351 D HA 0.036 4.677 4.640 0.001 0.000 0.220 351 D C 1.317 177.712 176.300 0.158 0.000 1.039 351 D CA 0.975 55.071 54.000 0.160 0.000 0.866 351 D CB -0.134 40.814 40.800 0.247 0.000 0.913 351 D HN 0.403 nan 8.370 nan 0.000 0.523 352 G N -0.443 108.434 108.800 0.129 0.000 2.157 352 G HA2 -0.134 3.827 3.960 0.001 0.000 0.248 352 G HA3 -0.134 3.827 3.960 0.001 0.000 0.248 352 G C 0.523 175.458 174.900 0.058 0.000 0.979 352 G CA 0.038 45.187 45.100 0.081 0.000 0.650 352 G HN 0.795 nan 8.290 nan 0.000 0.529 353 G N -0.882 108.001 108.800 0.139 0.000 2.410 353 G HA2 0.700 4.660 3.960 0.001 0.000 0.330 353 G HA3 0.700 4.660 3.960 0.001 0.000 0.330 353 G C -0.333 174.584 174.900 0.029 0.000 1.142 353 G CA -0.358 44.647 45.100 -0.157 0.000 0.902 353 G HN 0.476 nan 8.290 nan 0.000 0.491 354 M N 1.297 120.722 119.600 -0.291 0.000 2.326 354 M HA 0.567 5.048 4.480 0.001 0.000 0.306 354 M C -1.074 175.138 176.300 -0.147 0.000 1.054 354 M CA -0.516 54.764 55.300 -0.032 0.000 0.922 354 M CB 1.705 34.324 32.600 0.033 0.000 1.632 354 M HN 0.381 nan 8.290 nan 0.000 0.436 355 S N 5.101 120.867 115.700 0.112 0.000 2.542 355 S HA 0.766 5.236 4.470 0.001 0.000 0.293 355 S C -0.652 173.917 174.600 -0.053 0.000 1.089 355 S CA -0.661 57.506 58.200 -0.054 0.000 0.961 355 S CB 1.953 65.165 63.200 0.021 0.000 1.062 355 S HN 0.698 nan 8.310 nan 0.000 0.483 356 I N 1.980 122.344 120.570 -0.344 0.000 2.436 356 I HA 0.418 4.589 4.170 0.001 0.000 0.289 356 I C -1.519 174.245 176.117 -0.589 0.000 1.010 356 I CA -0.538 60.614 61.300 -0.246 0.000 1.098 356 I CB 1.477 39.411 38.000 -0.110 0.000 1.266 356 I HN 0.588 nan 8.210 nan 0.000 0.434 357 W N 4.714 125.795 121.300 -0.365 0.000 2.475 357 W HA 0.350 5.011 4.660 0.001 0.000 0.317 357 W C -0.110 176.084 176.519 -0.541 0.000 1.046 357 W CA -0.554 56.444 57.345 -0.579 0.000 1.215 357 W CB 0.910 29.657 29.460 -1.188 0.000 1.335 357 W HN 0.307 nan 8.180 nan 0.000 0.471 358 D N 2.501 122.819 120.400 -0.137 0.000 2.313 358 D HA 0.133 4.773 4.640 0.001 0.000 0.239 358 D C 0.910 177.188 176.300 -0.037 0.000 1.142 358 D CA -0.036 53.911 54.000 -0.088 0.000 0.847 358 D CB 2.009 42.771 40.800 -0.063 0.000 1.082 358 D HN 0.222 nan 8.370 nan 0.000 0.480 359 V N 6.116 126.028 119.914 -0.004 0.000 2.233 359 V HA -0.307 3.814 4.120 0.001 0.000 0.247 359 V C 2.670 178.796 176.094 0.053 0.000 1.050 359 V CA 2.426 64.770 62.300 0.073 0.000 1.010 359 V CB -0.738 31.161 31.823 0.127 0.000 0.637 359 V HN 0.682 nan 8.190 nan 0.000 0.444 360 R N 0.841 121.361 120.500 0.034 0.000 2.103 360 R HA -0.200 4.141 4.340 0.001 0.000 0.242 360 R C 2.214 178.524 176.300 0.018 0.000 1.142 360 R CA 2.324 58.438 56.100 0.024 0.000 0.960 360 R CB -0.996 29.313 30.300 0.014 0.000 0.858 360 R HN 0.443 nan 8.270 nan 0.000 0.439 361 S N 1.271 116.978 115.700 0.011 0.000 2.368 361 S HA -0.039 4.432 4.470 0.001 0.000 0.225 361 S C 1.960 176.575 174.600 0.025 0.000 1.030 361 S CA 1.429 59.634 58.200 0.009 0.000 0.999 361 S CB -0.251 62.947 63.200 -0.004 0.000 0.844 361 S HN 0.275 nan 8.310 nan 0.000 0.459 362 L N 1.183 122.433 121.223 0.045 0.000 2.131 362 L HA -0.110 4.231 4.340 0.001 0.000 0.210 362 L C 2.400 179.291 176.870 0.034 0.000 1.092 362 L CA 1.165 56.041 54.840 0.061 0.000 0.759 362 L CB -0.522 41.595 42.059 0.096 0.000 0.903 362 L HN 0.368 nan 8.230 nan 0.000 0.435 363 E N -0.689 119.528 120.200 0.029 0.000 2.274 363 E HA -0.117 4.234 4.350 0.001 0.000 0.194 363 E C 2.194 178.798 176.600 0.008 0.000 0.996 363 E CA 0.925 57.334 56.400 0.016 0.000 0.840 363 E CB 0.153 29.864 29.700 0.019 0.000 0.772 363 E HN 0.399 nan 8.360 nan 0.000 0.491 364 S N 0.754 116.459 115.700 0.009 0.000 2.356 364 S HA -0.024 4.447 4.470 0.001 0.000 0.219 364 S C 2.105 176.706 174.600 0.002 0.000 1.036 364 S CA 0.708 58.910 58.200 0.004 0.000 0.965 364 S CB -0.033 63.169 63.200 0.003 0.000 0.864 364 S HN 0.335 nan 8.310 nan 0.000 0.471 365 A N 0.233 123.056 122.820 0.006 0.000 2.178 365 A HA 0.119 4.440 4.320 0.001 0.000 0.218 365 A C 0.373 177.956 177.584 -0.001 0.000 1.157 365 A CA 0.989 53.029 52.037 0.005 0.000 0.689 365 A CB -0.267 18.741 19.000 0.014 0.000 0.787 365 A HN 0.368 nan 8.150 nan 0.000 0.465 366 L N -0.333 120.887 121.223 -0.005 0.000 2.480 366 L HA 0.254 4.595 4.340 0.001 0.000 0.253 366 L C 0.896 177.755 176.870 -0.017 0.000 1.324 366 L CA -0.302 54.528 54.840 -0.016 0.000 0.916 366 L CB 1.483 43.526 42.059 -0.027 0.000 1.160 366 L HN 0.284 nan 8.230 nan 0.000 0.503 367 K N -0.393 119.998 120.400 -0.014 0.000 2.218 367 K HA -0.225 4.096 4.320 0.001 0.000 0.205 367 K C 0.965 177.554 176.600 -0.018 0.000 1.046 367 K CA 2.212 58.492 56.287 -0.013 0.000 0.933 367 K CB -0.528 31.966 32.500 -0.010 0.000 0.728 367 K HN 0.601 nan 8.250 nan 0.000 0.454 368 D N -0.402 119.983 120.400 -0.025 0.000 2.363 368 D HA -0.058 4.582 4.640 0.001 0.000 0.220 368 D C 0.143 176.417 176.300 -0.044 0.000 0.994 368 D CA -0.097 53.885 54.000 -0.031 0.000 0.890 368 D CB -0.069 40.711 40.800 -0.033 0.000 0.906 368 D HN 0.179 nan 8.370 nan 0.000 0.530 369 L N 1.116 122.312 121.223 -0.045 0.000 2.360 369 L HA 0.228 4.569 4.340 0.001 0.000 0.276 369 L C -0.528 176.316 176.870 -0.042 0.000 1.121 369 L CA 0.027 54.832 54.840 -0.058 0.000 0.845 369 L CB 0.547 42.576 42.059 -0.049 0.000 1.143 369 L HN -0.069 nan 8.230 nan 0.000 0.452 370 K N 6.810 127.179 120.400 -0.052 0.000 2.449 370 K HA 0.502 4.823 4.320 0.001 0.000 0.257 370 K C -0.911 175.673 176.600 -0.027 0.000 0.989 370 K CA -0.330 55.937 56.287 -0.032 0.000 0.916 370 K CB 1.249 33.731 32.500 -0.030 0.000 1.136 370 K HN 0.456 nan 8.250 nan 0.000 0.439 371 I N 3.544 124.110 120.570 -0.006 0.000 2.440 371 I HA 0.247 4.417 4.170 0.001 0.000 0.294 371 I C 0.220 176.354 176.117 0.028 0.000 0.995 371 I CA -0.711 60.596 61.300 0.011 0.000 1.306 371 I CB 1.217 39.235 38.000 0.029 0.000 1.407 371 I HN 0.420 nan 8.210 nan 0.000 0.501 372 V N 0.000 119.942 119.914 0.047 0.000 2.409 372 V HA 0.000 4.121 4.120 0.001 0.000 0.244 372 V CA 0.000 62.339 62.300 0.066 0.000 1.235 372 V CB 0.000 31.860 31.823 0.061 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556