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 2p9i_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 0.000 177.459 177.584 -0.208 0.000 1.274 2 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 2 A CB 0.000 18.888 19.000 -0.186 0.000 0.831 3 Y N 1.911 122.062 120.300 -0.247 0.000 2.387 3 Y HA 0.763 5.313 4.550 0.001 0.000 0.330 3 Y C -0.210 175.635 175.900 -0.092 0.000 1.133 3 Y CA -0.255 57.715 58.100 -0.216 0.000 1.152 3 Y CB 1.339 39.645 38.460 -0.256 0.000 1.215 3 Y HN 0.825 nan 8.280 nan 0.000 0.466 4 H N 2.379 120.956 119.070 -0.822 0.000 2.877 4 H HA 0.373 4.930 4.556 0.001 0.000 0.347 4 H C -1.526 173.250 175.328 -0.921 0.000 1.042 4 H CA -0.568 55.081 56.048 -0.664 0.000 1.276 4 H CB 1.665 31.083 29.762 -0.573 0.000 1.681 4 H HN 0.542 nan 8.280 nan 0.000 0.521 5 S N 4.919 119.897 115.700 -1.204 0.000 2.422 5 S HA 0.212 4.682 4.470 0.001 0.000 0.298 5 S C 0.205 174.265 174.600 -0.900 0.000 1.118 5 S CA -0.509 57.241 58.200 -0.751 0.000 1.083 5 S CB -0.150 62.909 63.200 -0.234 0.000 0.971 5 S HN 0.615 nan 8.310 nan 0.000 0.478 6 F N 4.838 124.503 119.950 -0.475 0.000 2.619 6 F HA 0.377 4.905 4.527 0.001 0.000 0.293 6 F C 0.693 176.399 175.800 -0.156 0.000 1.119 6 F CA -0.029 57.763 58.000 -0.346 0.000 1.445 6 F CB 0.333 39.074 39.000 -0.430 0.000 1.119 6 F HN 0.590 nan 8.300 nan 0.000 0.573 7 L N -4.120 117.125 121.223 0.037 0.000 3.075 7 L HA 0.326 4.667 4.340 0.001 0.000 0.274 7 L C 0.288 177.180 176.870 0.037 0.000 1.006 7 L CA -0.983 53.886 54.840 0.049 0.000 0.972 7 L CB 1.382 43.486 42.059 0.074 0.000 1.515 7 L HN -0.273 nan 8.230 nan 0.000 0.402 8 V N -3.384 116.554 119.914 0.041 0.000 3.406 8 V HA 0.307 4.428 4.120 0.001 0.000 0.263 8 V C 0.854 176.978 176.094 0.049 0.000 1.172 8 V CA 0.500 62.828 62.300 0.047 0.000 1.140 8 V CB -0.534 31.312 31.823 0.039 0.000 0.784 8 V HN 0.764 nan 8.190 nan 0.000 0.467 9 E N 0.953 121.178 120.200 0.041 0.000 2.292 9 E HA 0.384 4.735 4.350 0.001 0.000 0.258 9 E C -2.549 174.072 176.600 0.034 0.000 1.115 9 E CA -2.419 54.001 56.400 0.034 0.000 0.929 9 E CB 0.822 30.536 29.700 0.022 0.000 1.161 9 E HN 0.237 nan 8.360 nan 0.000 0.453 10 P HA 0.044 nan 4.420 nan 0.000 0.269 10 P C -0.710 176.590 177.300 -0.000 0.000 1.209 10 P CA 0.446 63.559 63.100 0.020 0.000 0.776 10 P CB 0.409 32.117 31.700 0.012 0.000 0.876 11 I N 2.302 122.874 120.570 0.005 0.000 2.310 11 I HA 0.042 4.213 4.170 0.001 0.000 0.287 11 I C 1.191 177.298 176.117 -0.018 0.000 1.073 11 I CA 0.171 61.458 61.300 -0.023 0.000 1.216 11 I CB 0.478 38.476 38.000 -0.005 0.000 1.415 11 I HN 0.353 nan 8.210 nan 0.000 0.480 12 S N 4.207 119.880 115.700 -0.045 0.000 2.370 12 S HA -0.128 4.343 4.470 0.001 0.000 0.226 12 S C 0.561 175.135 174.600 -0.043 0.000 1.033 12 S CA 0.749 58.921 58.200 -0.047 0.000 1.011 12 S CB -0.255 62.903 63.200 -0.071 0.000 0.852 12 S HN 0.843 nan 8.310 nan 0.000 0.457 13 C N 0.080 119.349 119.300 -0.050 0.000 3.292 13 C HA 0.764 5.225 4.460 0.001 0.000 0.338 13 C C -0.833 174.138 174.990 -0.031 0.000 1.323 13 C CA -1.231 57.753 59.018 -0.056 0.000 1.232 13 C CB 1.237 28.917 27.740 -0.099 0.000 1.517 13 C HN 0.662 nan 8.230 nan 0.000 0.470 14 H N 0.455 119.501 119.070 -0.039 0.000 2.990 14 H HA 0.882 5.439 4.556 0.001 0.000 0.343 14 H C -1.145 174.205 175.328 0.038 0.000 1.270 14 H CA -0.188 55.820 56.048 -0.068 0.000 1.118 14 H CB 1.584 31.287 29.762 -0.097 0.000 1.861 14 H HN 1.834 nan 8.280 nan 0.000 0.544 15 A N 0.885 123.817 122.820 0.187 0.000 2.566 15 A HA 0.490 4.811 4.320 0.001 0.000 0.297 15 A C -2.333 175.482 177.584 0.385 0.000 1.059 15 A CA -0.790 51.449 52.037 0.338 0.000 0.691 15 A CB 1.162 20.342 19.000 0.300 0.000 1.282 15 A HN 0.543 nan 8.150 nan 0.000 0.401 16 W N 1.799 123.284 121.300 0.307 0.000 2.639 16 W HA 0.544 5.205 4.660 0.002 0.000 0.347 16 W C 0.540 176.859 176.519 -0.333 0.000 1.067 16 W CA -0.211 57.169 57.345 0.058 0.000 1.218 16 W CB 1.281 30.779 29.460 0.064 0.000 1.393 16 W HN 0.894 nan 8.180 nan 0.000 0.557 17 N N 0.914 119.187 118.700 -0.711 0.000 2.322 17 N HA 0.103 4.843 4.740 0.001 0.000 0.270 17 N C 0.911 176.192 175.510 -0.381 0.000 1.286 17 N CA -0.267 52.039 53.050 -1.240 0.000 0.948 17 N CB 0.300 37.984 38.487 -1.338 0.000 1.164 17 N HN 0.514 nan 8.380 nan 0.000 0.551 18 K N -0.741 119.488 120.400 -0.286 0.000 2.009 18 K HA -0.202 4.119 4.320 0.001 0.000 0.210 18 K C 0.362 176.934 176.600 -0.047 0.000 1.049 18 K CA 2.141 58.371 56.287 -0.096 0.000 0.929 18 K CB -0.399 32.071 32.500 -0.050 0.000 0.714 18 K HN 0.793 nan 8.250 nan 0.000 0.440 19 D N -0.372 120.004 120.400 -0.041 0.000 2.340 19 D HA -0.048 4.593 4.640 0.001 0.000 0.220 19 D C -0.304 176.015 176.300 0.032 0.000 1.039 19 D CA 0.002 54.001 54.000 -0.002 0.000 0.866 19 D CB 0.229 41.035 40.800 0.010 0.000 0.913 19 D HN 0.072 nan 8.370 nan 0.000 0.523 20 R N -0.572 119.972 120.500 0.074 0.000 3.531 20 R HA -0.145 4.196 4.340 0.001 0.000 0.280 20 R C 0.885 177.400 176.300 0.358 0.000 1.130 20 R CA 1.230 57.479 56.100 0.248 0.000 0.757 20 R CB -3.565 26.725 30.300 -0.017 0.000 1.218 20 R HN 0.586 nan 8.270 nan 0.000 0.454 21 T N -4.189 110.509 114.554 0.240 0.000 3.044 21 T HA 0.212 4.563 4.350 0.001 0.000 0.250 21 T C 0.604 175.488 174.700 0.307 0.000 1.081 21 T CA 0.238 62.469 62.100 0.218 0.000 1.040 21 T CB 0.730 69.666 68.868 0.113 0.000 0.962 21 T HN 0.344 nan 8.240 nan 0.000 0.506 22 Q N 0.254 120.217 119.800 0.271 0.000 2.359 22 Q HA 0.698 5.039 4.340 0.001 0.000 0.274 22 Q C -1.788 174.211 176.000 -0.001 0.000 1.074 22 Q CA -0.767 55.176 55.803 0.233 0.000 0.810 22 Q CB 3.146 32.022 28.738 0.229 0.000 1.342 22 Q HN 0.400 nan 8.270 nan 0.000 0.427 23 I N 0.856 121.315 120.570 -0.186 0.000 2.545 23 I HA 0.746 4.917 4.170 0.001 0.000 0.292 23 I C -1.482 174.477 176.117 -0.263 0.000 1.040 23 I CA -0.721 60.176 61.300 -0.671 0.000 1.068 23 I CB 1.512 38.519 38.000 -1.654 0.000 1.251 23 I HN 0.753 nan 8.210 nan 0.000 0.424 24 A N 8.400 131.154 122.820 -0.111 0.000 2.304 24 A HA 0.801 5.122 4.320 0.001 0.000 0.323 24 A C -0.718 176.740 177.584 -0.210 0.000 1.195 24 A CA -0.562 51.395 52.037 -0.134 0.000 0.826 24 A CB 0.733 19.624 19.000 -0.182 0.000 1.184 24 A HN 0.731 nan 8.150 nan 0.000 0.496 25 I N -0.775 119.649 120.570 -0.244 0.000 2.969 25 I HA 0.707 4.878 4.170 0.001 0.000 0.307 25 I C -0.714 175.258 176.117 -0.242 0.000 1.149 25 I CA -0.907 60.244 61.300 -0.248 0.000 1.008 25 I CB 1.924 39.687 38.000 -0.396 0.000 1.232 25 I HN 0.533 nan 8.210 nan 0.000 0.435 26 C N 5.926 125.099 119.300 -0.212 0.000 2.251 26 C HA 0.581 5.041 4.460 0.001 0.000 0.323 26 C C -1.893 172.975 174.990 -0.202 0.000 1.241 26 C CA -1.741 57.140 59.018 -0.227 0.000 1.601 26 C CB 0.851 28.483 27.740 -0.180 0.000 2.251 26 C HN 0.705 nan 8.230 nan 0.000 0.488 27 P HA 0.094 nan 4.420 nan 0.000 0.237 27 P C 0.064 177.303 177.300 -0.101 0.000 1.723 27 P CA 0.618 63.614 63.100 -0.173 0.000 0.882 27 P CB -0.641 30.922 31.700 -0.229 0.000 1.810 28 N N 1.151 119.802 118.700 -0.082 0.000 2.747 28 N HA -0.196 4.545 4.740 0.001 0.000 0.249 28 N C -0.144 175.356 175.510 -0.016 0.000 1.107 28 N CA 1.290 54.315 53.050 -0.041 0.000 0.707 28 N CB -1.290 37.185 38.487 -0.020 0.000 1.054 28 N HN 0.467 nan 8.380 nan 0.000 0.555 29 N N -2.265 116.424 118.700 -0.018 0.000 3.600 29 N HA 0.314 5.055 4.740 0.001 0.000 0.348 29 N C 0.202 175.827 175.510 0.192 0.000 1.649 29 N CA -0.306 52.790 53.050 0.076 0.000 0.710 29 N CB -0.135 38.346 38.487 -0.010 0.000 2.380 29 N HN -0.019 nan 8.380 nan 0.000 0.631 30 H N -0.914 118.133 119.070 -0.037 0.000 2.539 30 H HA 0.395 4.952 4.556 0.001 0.000 0.267 30 H C -0.394 174.939 175.328 0.009 0.000 0.982 30 H CA 0.042 56.092 56.048 0.004 0.000 1.146 30 H CB -0.011 29.783 29.762 0.053 0.000 1.382 30 H HN 0.518 nan 8.280 nan 0.000 0.577 31 E N -0.281 119.953 120.200 0.056 0.000 2.281 31 E HA 0.577 4.927 4.350 0.001 0.000 0.257 31 E C -0.823 175.672 176.600 -0.176 0.000 0.971 31 E CA -1.112 55.276 56.400 -0.020 0.000 0.839 31 E CB 2.679 32.397 29.700 0.031 0.000 1.238 31 E HN -0.207 nan 8.360 nan 0.000 0.412 32 V N 1.827 121.628 119.914 -0.188 0.000 2.483 32 V HA 0.222 4.343 4.120 0.001 0.000 0.297 32 V C -1.202 174.826 176.094 -0.110 0.000 1.027 32 V CA -0.868 61.267 62.300 -0.274 0.000 0.855 32 V CB 1.240 32.812 31.823 -0.419 0.000 0.995 32 V HN 0.572 nan 8.190 nan 0.000 0.424 33 H N 4.583 123.526 119.070 -0.212 0.000 2.459 33 H HA 0.603 5.160 4.556 0.001 0.000 0.332 33 H C -0.298 174.908 175.328 -0.203 0.000 1.094 33 H CA -0.939 54.989 56.048 -0.200 0.000 1.224 33 H CB 1.581 31.287 29.762 -0.094 0.000 1.449 33 H HN 0.483 nan 8.280 nan 0.000 0.484 34 I N 3.966 124.469 120.570 -0.112 0.000 2.336 34 I HA 0.171 4.342 4.170 0.001 0.000 0.292 34 I C -0.610 175.473 176.117 -0.057 0.000 0.991 34 I CA -0.595 60.679 61.300 -0.043 0.000 1.227 34 I CB 0.620 38.626 38.000 0.010 0.000 1.366 34 I HN 0.374 nan 8.210 nan 0.000 0.466 35 Y N 4.414 124.699 120.300 -0.025 0.000 2.377 35 Y HA 0.393 4.944 4.550 0.002 0.000 0.339 35 Y C 0.153 176.270 175.900 0.362 0.000 1.011 35 Y CA -0.638 57.539 58.100 0.128 0.000 1.093 35 Y CB 1.664 40.134 38.460 0.016 0.000 1.201 35 Y HN 0.487 nan 8.280 nan 0.000 0.455 36 E N 2.655 123.171 120.200 0.527 0.000 2.183 36 E HA 0.342 4.692 4.350 0.001 0.000 0.271 36 E C -1.233 175.517 176.600 0.251 0.000 0.919 36 E CA -1.187 55.455 56.400 0.403 0.000 0.781 36 E CB 1.129 30.960 29.700 0.218 0.000 1.140 36 E HN 0.395 nan 8.360 nan 0.000 0.402 37 K N 1.684 122.017 120.400 -0.111 0.000 2.322 37 K HA 0.189 4.509 4.320 0.001 0.000 0.283 37 K C -1.228 175.200 176.600 -0.287 0.000 1.042 37 K CA 0.029 55.930 56.287 -0.644 0.000 0.958 37 K CB 1.193 33.201 32.500 -0.821 0.000 0.984 37 K HN 0.266 nan 8.250 nan 0.000 0.473 38 S N 3.517 119.048 115.700 -0.282 0.000 2.789 38 S HA 0.599 5.069 4.470 0.001 0.000 0.286 38 S C 0.095 174.594 174.600 -0.168 0.000 1.153 38 S CA 0.239 58.347 58.200 -0.152 0.000 1.084 38 S CB -0.161 62.994 63.200 -0.075 0.000 1.036 38 S HN 1.044 nan 8.310 nan 0.000 0.484 39 G N 5.442 114.153 108.800 -0.148 0.000 2.556 39 G HA2 -0.297 3.664 3.960 0.001 0.000 0.283 39 G HA3 -0.297 3.664 3.960 0.001 0.000 0.283 39 G C 0.065 174.852 174.900 -0.189 0.000 1.177 39 G CA 0.496 45.517 45.100 -0.131 0.000 0.978 39 G HN 0.758 nan 8.290 nan 0.000 0.554 40 N N 1.334 119.932 118.700 -0.170 0.000 2.321 40 N HA 0.346 5.087 4.740 0.001 0.000 0.242 40 N C -0.047 175.315 175.510 -0.246 0.000 1.141 40 N CA 0.090 53.019 53.050 -0.201 0.000 0.864 40 N CB 0.643 39.057 38.487 -0.121 0.000 1.100 40 N HN 0.258 nan 8.380 nan 0.000 0.510 41 K N -0.356 119.872 120.400 -0.288 0.000 2.350 41 K HA 0.412 4.732 4.320 0.001 0.000 0.241 41 K C -1.093 175.280 176.600 -0.378 0.000 0.994 41 K CA -0.506 55.638 56.287 -0.238 0.000 0.839 41 K CB 1.379 33.832 32.500 -0.079 0.000 1.244 41 K HN 0.030 nan 8.250 nan 0.000 0.443 42 W N 0.382 121.639 121.300 -0.073 0.000 2.573 42 W HA 0.486 5.146 4.660 0.001 0.000 0.326 42 W C -0.512 176.133 176.519 0.209 0.000 1.049 42 W CA -0.730 56.651 57.345 0.060 0.000 1.220 42 W CB 1.671 31.114 29.460 -0.030 0.000 1.373 42 W HN -0.023 nan 8.180 nan 0.000 0.507 43 V N 3.084 123.280 119.914 0.470 0.000 2.531 43 V HA 0.235 4.356 4.120 0.001 0.000 0.301 43 V C -0.146 176.042 176.094 0.156 0.000 1.034 43 V CA -1.227 61.237 62.300 0.274 0.000 0.865 43 V CB 1.510 33.402 31.823 0.115 0.000 0.995 43 V HN 0.487 nan 8.190 nan 0.000 0.424 44 Q N 2.155 121.897 119.800 -0.095 0.000 2.297 44 Q HA 0.254 4.595 4.340 0.001 0.000 0.267 44 Q C 0.577 176.395 176.000 -0.302 0.000 1.006 44 Q CA -0.034 55.441 55.803 -0.546 0.000 0.896 44 Q CB 1.397 29.732 28.738 -0.671 0.000 1.186 44 Q HN 0.861 nan 8.270 nan 0.000 0.392 45 V N 0.506 120.247 119.914 -0.288 0.000 3.604 45 V HA 0.355 4.476 4.120 0.001 0.000 0.277 45 V C 0.091 175.815 176.094 -0.617 0.000 1.399 45 V CA 0.009 62.103 62.300 -0.343 0.000 1.034 45 V CB 0.295 31.983 31.823 -0.226 0.000 0.824 45 V HN 0.688 nan 8.190 nan 0.000 0.439 46 H N 0.309 119.312 119.070 -0.111 0.000 3.046 46 H HA 0.695 5.251 4.556 0.001 0.000 0.361 46 H C -1.485 173.730 175.328 -0.188 0.000 1.235 46 H CA -0.394 55.608 56.048 -0.077 0.000 1.146 46 H CB 2.334 32.114 29.762 0.029 0.000 1.859 46 H HN 0.307 nan 8.280 nan 0.000 0.548 47 E N 1.864 122.064 120.200 -0.000 0.000 2.325 47 E HA 0.248 4.598 4.350 0.001 0.000 0.248 47 E C -1.000 175.560 176.600 -0.066 0.000 0.912 47 E CA -0.588 55.779 56.400 -0.055 0.000 0.782 47 E CB 1.372 31.017 29.700 -0.092 0.000 1.264 47 E HN 0.144 nan 8.360 nan 0.000 0.417 48 L N 3.752 124.822 121.223 -0.256 0.000 2.295 48 L HA 0.289 4.630 4.340 0.001 0.000 0.288 48 L C -0.302 176.473 176.870 -0.158 0.000 1.079 48 L CA 0.084 54.602 54.840 -0.536 0.000 0.830 48 L CB 0.070 41.221 42.059 -1.514 0.000 1.200 48 L HN 0.285 nan 8.230 nan 0.000 0.438 49 K N 3.330 123.804 120.400 0.123 0.000 2.521 49 K HA 0.431 4.752 4.320 0.001 0.000 0.248 49 K C 0.138 176.852 176.600 0.191 0.000 0.978 49 K CA -0.306 56.081 56.287 0.166 0.000 0.947 49 K CB 2.091 34.658 32.500 0.112 0.000 1.165 49 K HN 0.297 nan 8.250 nan 0.000 0.445 50 E N 0.346 120.635 120.200 0.149 0.000 2.820 50 E HA 0.058 4.409 4.350 0.001 0.000 0.210 50 E C -0.354 176.164 176.600 -0.136 0.000 1.005 50 E CA 0.231 56.530 56.400 -0.168 0.000 1.678 50 E CB 0.410 29.664 29.700 -0.744 0.000 2.013 50 E HN 0.493 nan 8.360 nan 0.000 1.011 51 H N 1.297 120.395 119.070 0.046 0.000 3.001 51 H HA 0.072 4.629 4.556 0.001 0.000 0.334 51 H C -0.269 175.103 175.328 0.072 0.000 1.034 51 H CA 1.054 57.175 56.048 0.122 0.000 1.420 51 H CB 0.704 30.526 29.762 0.100 0.000 1.405 51 H HN 0.176 nan 8.280 nan 0.000 0.593 52 N N 1.064 119.845 118.700 0.135 0.000 2.279 52 N HA 0.231 4.972 4.740 0.001 0.000 0.226 52 N C 0.398 175.776 175.510 -0.219 0.000 1.126 52 N CA -0.180 52.936 53.050 0.109 0.000 0.846 52 N CB 1.345 39.894 38.487 0.103 0.000 1.050 52 N HN 0.639 nan 8.380 nan 0.000 0.502 53 G N -0.630 107.793 108.800 -0.628 0.000 2.660 53 G HA2 0.252 4.213 3.960 0.001 0.000 0.290 53 G HA3 0.252 4.213 3.960 0.001 0.000 0.290 53 G C -1.648 172.785 174.900 -0.778 0.000 1.432 53 G CA -0.807 43.775 45.100 -0.863 0.000 0.807 53 G HN 0.100 nan 8.290 nan 0.000 0.485 54 Q N 0.101 119.648 119.800 -0.422 0.000 2.300 54 Q HA 0.311 4.652 4.340 0.001 0.000 0.280 54 Q C 0.048 175.918 176.000 -0.216 0.000 1.033 54 Q CA -0.192 55.513 55.803 -0.162 0.000 0.903 54 Q CB 0.717 29.422 28.738 -0.055 0.000 1.195 54 Q HN 0.304 nan 8.270 nan 0.000 0.386 55 V N 4.497 124.274 119.914 -0.229 0.000 2.521 55 V HA 0.015 4.136 4.120 0.001 0.000 0.286 55 V C 1.266 177.230 176.094 -0.215 0.000 1.034 55 V CA 0.760 62.863 62.300 -0.330 0.000 1.045 55 V CB 0.920 32.549 31.823 -0.323 0.000 0.974 55 V HN 1.087 nan 8.190 nan 0.000 0.480 56 T N 0.656 115.087 114.554 -0.205 0.000 2.990 56 T HA 0.367 4.718 4.350 0.001 0.000 0.249 56 T C 0.658 175.282 174.700 -0.126 0.000 1.039 56 T CA 0.455 62.471 62.100 -0.140 0.000 1.036 56 T CB 0.566 69.362 68.868 -0.120 0.000 0.994 56 T HN 0.903 nan 8.240 nan 0.000 0.489 57 G N 0.325 109.037 108.800 -0.147 0.000 2.706 57 G HA2 0.588 4.549 3.960 0.001 0.000 0.297 57 G HA3 0.588 4.549 3.960 0.001 0.000 0.297 57 G C -1.937 172.880 174.900 -0.138 0.000 1.403 57 G CA -0.651 44.375 45.100 -0.123 0.000 0.954 57 G HN 0.286 nan 8.290 nan 0.000 0.500 58 V N 0.892 120.738 119.914 -0.113 0.000 2.777 58 V HA 0.659 4.780 4.120 0.001 0.000 0.306 58 V C -1.489 174.593 176.094 -0.019 0.000 1.112 58 V CA -0.720 61.517 62.300 -0.106 0.000 0.917 58 V CB 2.253 33.996 31.823 -0.133 0.000 1.018 58 V HN 0.840 nan 8.190 nan 0.000 0.426 59 D N 1.955 122.377 120.400 0.036 0.000 2.857 59 D HA 0.455 5.096 4.640 0.001 0.000 0.227 59 D C -1.847 174.735 176.300 0.470 0.000 1.192 59 D CA -0.276 53.874 54.000 0.250 0.000 0.857 59 D CB 2.168 43.118 40.800 0.251 0.000 1.645 59 D HN 0.477 nan 8.370 nan 0.000 0.482 60 W N 3.910 125.402 121.300 0.321 0.000 2.362 60 W HA 0.675 5.336 4.660 0.001 0.000 0.316 60 W C -0.902 175.690 176.519 0.121 0.000 1.024 60 W CA -1.275 56.211 57.345 0.235 0.000 1.270 60 W CB 1.024 30.573 29.460 0.150 0.000 1.273 60 W HN 0.513 nan 8.180 nan 0.000 0.424 61 A N 9.513 132.398 122.820 0.107 0.000 2.444 61 A HA 0.257 4.577 4.320 0.001 0.000 0.273 61 A C -1.137 176.483 177.584 0.061 0.000 1.136 61 A CA -0.836 51.029 52.037 -0.288 0.000 0.799 61 A CB 0.192 18.503 19.000 -1.148 0.000 1.081 61 A HN 0.482 nan 8.150 nan 0.000 0.509 62 P HA -0.223 nan 4.420 nan 0.000 0.211 62 P C 0.427 177.747 177.300 0.033 0.000 1.181 62 P CA 1.650 64.770 63.100 0.033 0.000 0.929 62 P CB 0.147 31.862 31.700 0.024 0.000 0.789 63 D N 0.026 120.430 120.400 0.007 0.000 2.084 63 D HA -0.118 4.522 4.640 0.001 0.000 0.194 63 D C 2.207 178.519 176.300 0.019 0.000 0.990 63 D CA 2.047 56.053 54.000 0.010 0.000 0.826 63 D CB -0.981 39.818 40.800 -0.002 0.000 0.971 63 D HN 0.302 nan 8.370 nan 0.000 0.453 64 S N 0.009 115.700 115.700 -0.016 0.000 2.555 64 S HA -0.149 4.322 4.470 0.001 0.000 0.230 64 S C 0.887 175.532 174.600 0.074 0.000 0.978 64 S CA 0.523 58.719 58.200 -0.007 0.000 0.934 64 S CB -0.567 62.585 63.200 -0.080 0.000 0.766 64 S HN 0.360 nan 8.310 nan 0.000 0.533 65 N N 0.965 119.759 118.700 0.158 0.000 2.727 65 N HA -0.182 4.559 4.740 0.001 0.000 0.249 65 N C -0.905 174.894 175.510 0.482 0.000 1.048 65 N CA 0.280 53.577 53.050 0.412 0.000 0.714 65 N CB -0.625 38.074 38.487 0.353 0.000 0.959 65 N HN 0.610 nan 8.380 nan 0.000 0.544 66 R N 0.446 121.102 120.500 0.260 0.000 2.532 66 R HA 0.589 4.930 4.340 0.001 0.000 0.295 66 R C -0.032 176.370 176.300 0.170 0.000 0.968 66 R CA -0.568 55.689 56.100 0.262 0.000 0.916 66 R CB 1.333 31.747 30.300 0.191 0.000 1.124 66 R HN 0.154 nan 8.270 nan 0.000 0.463 67 I N 2.237 122.860 120.570 0.088 0.000 2.377 67 I HA 0.331 4.502 4.170 0.001 0.000 0.293 67 I C -0.541 175.715 176.117 0.231 0.000 0.987 67 I CA -0.952 60.266 61.300 -0.137 0.000 1.185 67 I CB 1.990 39.473 38.000 -0.862 0.000 1.341 67 I HN 0.209 nan 8.210 nan 0.000 0.455 68 V N 6.052 126.040 119.914 0.124 0.000 2.604 68 V HA 0.699 4.820 4.120 0.001 0.000 0.305 68 V C -0.220 175.764 176.094 -0.184 0.000 1.043 68 V CA 0.013 62.174 62.300 -0.232 0.000 0.888 68 V CB 2.228 33.362 31.823 -1.149 0.000 0.995 68 V HN 0.916 nan 8.190 nan 0.000 0.429 69 T N 3.085 117.630 114.554 -0.016 0.000 2.906 69 T HA 0.765 5.116 4.350 0.001 0.000 0.295 69 T C -0.510 174.231 174.700 0.068 0.000 1.061 69 T CA -0.512 61.623 62.100 0.057 0.000 1.000 69 T CB 1.339 70.389 68.868 0.304 0.000 1.103 69 T HN 1.364 nan 8.240 nan 0.000 0.486 70 C N -0.056 119.199 119.300 -0.074 0.000 2.797 70 C HA 1.061 5.522 4.460 0.001 0.000 0.306 70 C C 0.438 175.296 174.990 -0.221 0.000 1.207 70 C CA -0.222 58.766 59.018 -0.049 0.000 1.507 70 C CB 0.933 28.618 27.740 -0.092 0.000 2.028 70 C HN 1.429 nan 8.230 nan 0.000 0.475 71 G N 0.507 109.228 108.800 -0.131 0.000 2.949 71 G HA2 0.637 4.597 3.960 0.001 0.000 0.285 71 G HA3 0.637 4.597 3.960 0.001 0.000 0.285 71 G C 0.450 175.295 174.900 -0.091 0.000 1.395 71 G CA 0.220 45.201 45.100 -0.199 0.000 0.901 71 G HN 1.379 nan 8.290 nan 0.000 0.519 72 T N -2.105 112.381 114.554 -0.113 0.000 3.160 72 T HA -0.019 4.332 4.350 0.001 0.000 0.257 72 T C 1.090 175.752 174.700 -0.064 0.000 1.147 72 T CA 1.482 63.528 62.100 -0.089 0.000 1.064 72 T CB -0.118 68.693 68.868 -0.096 0.000 0.949 72 T HN 0.466 nan 8.240 nan 0.000 0.526 73 D N 1.061 121.440 120.400 -0.035 0.000 2.328 73 D HA 0.034 4.675 4.640 0.001 0.000 0.226 73 D C 1.008 177.307 176.300 -0.002 0.000 1.066 73 D CA -0.331 53.666 54.000 -0.006 0.000 0.861 73 D CB -0.453 40.370 40.800 0.039 0.000 0.912 73 D HN 0.493 nan 8.370 nan 0.000 0.521 74 R N -1.596 118.893 120.500 -0.018 0.000 3.954 74 R HA -0.128 4.213 4.340 0.001 0.000 0.422 74 R C -0.419 175.849 176.300 -0.053 0.000 1.091 74 R CA 0.827 56.904 56.100 -0.039 0.000 1.168 74 R CB -2.062 28.212 30.300 -0.043 0.000 1.752 74 R HN 0.245 nan 8.270 nan 0.000 0.547 75 N N 0.178 118.859 118.700 -0.032 0.000 2.459 75 N HA 0.743 5.484 4.740 0.001 0.000 0.288 75 N C -0.669 174.768 175.510 -0.123 0.000 1.186 75 N CA 0.036 52.988 53.050 -0.165 0.000 0.917 75 N CB 1.764 40.062 38.487 -0.316 0.000 1.219 75 N HN 0.229 nan 8.380 nan 0.000 0.525 76 A N 0.814 123.410 122.820 -0.373 0.000 2.422 76 A HA 0.679 4.999 4.320 0.001 0.000 0.302 76 A C -1.873 175.356 177.584 -0.592 0.000 1.041 76 A CA -0.524 51.348 52.037 -0.275 0.000 0.708 76 A CB 0.808 19.703 19.000 -0.176 0.000 1.257 76 A HN 0.608 nan 8.150 nan 0.000 0.414 77 Y N 0.746 120.921 120.300 -0.209 0.000 2.425 77 Y HA 0.516 5.067 4.550 0.002 0.000 0.344 77 Y C -0.052 175.603 175.900 -0.408 0.000 0.969 77 Y CA -0.828 57.031 58.100 -0.403 0.000 1.052 77 Y CB 2.458 40.514 38.460 -0.674 0.000 1.215 77 Y HN 0.428 nan 8.280 nan 0.000 0.451 78 V N 2.910 122.668 119.914 -0.259 0.000 2.370 78 V HA 0.222 4.343 4.120 0.001 0.000 0.279 78 V C -1.078 175.019 176.094 0.005 0.000 1.029 78 V CA -0.889 61.350 62.300 -0.102 0.000 0.870 78 V CB 0.326 32.083 31.823 -0.111 0.000 0.984 78 V HN 0.644 nan 8.190 nan 0.000 0.451 79 W N 2.769 124.151 121.300 0.137 0.000 2.478 79 W HA 0.642 5.303 4.660 0.001 0.000 0.318 79 W C 0.267 177.016 176.519 0.384 0.000 1.062 79 W CA -0.449 57.026 57.345 0.216 0.000 1.210 79 W CB 1.486 31.000 29.460 0.090 0.000 1.325 79 W HN 0.357 nan 8.180 nan 0.000 0.496 80 T N 4.173 119.033 114.554 0.510 0.000 2.807 80 T HA 0.346 4.697 4.350 0.001 0.000 0.279 80 T C -1.081 173.618 174.700 -0.001 0.000 0.993 80 T CA -0.694 61.573 62.100 0.279 0.000 0.970 80 T CB 1.072 70.036 68.868 0.160 0.000 0.950 80 T HN 0.224 nan 8.240 nan 0.000 0.441 81 L N 4.371 125.290 121.223 -0.507 0.000 2.325 81 L HA 0.395 4.736 4.340 0.001 0.000 0.284 81 L C -0.217 176.409 176.870 -0.407 0.000 1.089 81 L CA 0.274 54.557 54.840 -0.928 0.000 0.836 81 L CB -0.267 40.866 42.059 -1.543 0.000 1.184 81 L HN 0.457 nan 8.230 nan 0.000 0.444 82 K N 5.048 125.289 120.400 -0.266 0.000 2.404 82 K HA 0.603 4.924 4.320 0.001 0.000 0.257 82 K C 0.621 177.149 176.600 -0.120 0.000 1.026 82 K CA 0.063 56.269 56.287 -0.136 0.000 0.951 82 K CB 1.088 33.552 32.500 -0.061 0.000 1.203 82 K HN 0.913 nan 8.250 nan 0.000 0.446 83 G N 2.801 111.537 108.800 -0.108 0.000 2.720 83 G HA2 -0.341 3.620 3.960 0.001 0.000 0.293 83 G HA3 -0.341 3.620 3.960 0.001 0.000 0.293 83 G C 0.545 175.400 174.900 -0.076 0.000 1.256 83 G CA 0.090 45.150 45.100 -0.068 0.000 0.974 83 G HN 0.555 nan 8.290 nan 0.000 0.551 84 R N 2.016 122.494 120.500 -0.037 0.000 2.509 84 R HA 0.316 4.657 4.340 0.001 0.000 0.297 84 R C 0.363 176.713 176.300 0.082 0.000 0.951 84 R CA 1.448 57.565 56.100 0.028 0.000 1.103 84 R CB 0.216 30.552 30.300 0.060 0.000 1.283 84 R HN 0.945 nan 8.270 nan 0.000 0.534 85 T N -2.789 111.749 114.554 -0.026 0.000 2.876 85 T HA 0.449 4.800 4.350 0.001 0.000 0.289 85 T C -0.822 173.820 174.700 -0.096 0.000 1.014 85 T CA -0.692 61.425 62.100 0.030 0.000 0.986 85 T CB 1.272 70.200 68.868 0.100 0.000 1.021 85 T HN 0.099 nan 8.240 nan 0.000 0.458 86 W N 2.136 123.414 121.300 -0.037 0.000 2.316 86 W HA 0.534 5.194 4.660 0.001 0.000 0.311 86 W C 0.448 177.103 176.519 0.227 0.000 1.217 86 W CA -0.623 56.751 57.345 0.048 0.000 1.199 86 W CB 0.972 30.402 29.460 -0.049 0.000 1.202 86 W HN 0.269 nan 8.180 nan 0.000 0.528 87 K N 5.205 125.836 120.400 0.384 0.000 2.244 87 K HA 0.428 4.749 4.320 0.001 0.000 0.260 87 K C -2.519 174.135 176.600 0.090 0.000 0.951 87 K CA -2.066 54.352 56.287 0.219 0.000 0.826 87 K CB 1.572 34.132 32.500 0.100 0.000 1.108 87 K HN 0.168 nan 8.250 nan 0.000 0.433 88 P HA 0.281 nan 4.420 nan 0.000 0.292 88 P C -0.875 176.248 177.300 -0.295 0.000 1.283 88 P CA -0.466 62.157 63.100 -0.795 0.000 0.835 88 P CB 1.203 31.883 31.700 -1.700 0.000 1.017 89 T N 3.486 117.951 114.554 -0.148 0.000 2.815 89 T HA 0.282 4.633 4.350 0.001 0.000 0.289 89 T C 0.110 174.861 174.700 0.085 0.000 1.000 89 T CA -0.521 61.624 62.100 0.076 0.000 0.958 89 T CB 0.501 69.514 68.868 0.241 0.000 0.944 89 T HN 0.320 nan 8.240 nan 0.000 0.442 90 L N 4.539 125.827 121.223 0.109 0.000 2.490 90 L HA 0.374 4.715 4.340 0.001 0.000 0.274 90 L C -0.720 176.087 176.870 -0.104 0.000 1.201 90 L CA 0.016 54.781 54.840 -0.124 0.000 0.869 90 L CB 0.441 42.473 42.059 -0.044 0.000 1.123 90 L HN 0.352 nan 8.230 nan 0.000 0.484 91 V N 6.209 125.966 119.914 -0.261 0.000 2.409 91 V HA 0.257 4.378 4.120 0.001 0.000 0.291 91 V C -0.042 175.955 176.094 -0.162 0.000 1.020 91 V CA -0.623 61.594 62.300 -0.139 0.000 0.848 91 V CB 1.653 33.397 31.823 -0.132 0.000 0.990 91 V HN 0.512 nan 8.190 nan 0.000 0.430 92 I N 5.860 126.359 120.570 -0.117 0.000 2.347 92 I HA 0.156 4.326 4.170 0.001 0.000 0.294 92 I C 1.128 177.185 176.117 -0.100 0.000 1.090 92 I CA 0.586 61.823 61.300 -0.105 0.000 1.314 92 I CB 0.461 38.417 38.000 -0.074 0.000 1.423 92 I HN 0.531 nan 8.210 nan 0.000 0.503 93 L N 5.153 126.334 121.223 -0.070 0.000 2.341 93 L HA 0.137 4.478 4.340 0.001 0.000 0.214 93 L C 1.039 177.962 176.870 0.089 0.000 1.115 93 L CA 0.088 54.924 54.840 -0.007 0.000 0.820 93 L CB -0.299 41.745 42.059 -0.025 0.000 0.944 93 L HN 0.619 nan 8.230 nan 0.000 0.452 94 R N 0.832 121.351 120.500 0.031 0.000 3.531 94 R HA -0.164 4.176 4.340 0.001 0.000 0.280 94 R C -0.391 175.973 176.300 0.107 0.000 1.130 94 R CA 0.591 56.731 56.100 0.066 0.000 0.757 94 R CB -2.295 28.034 30.300 0.047 0.000 1.218 94 R HN 0.479 nan 8.270 nan 0.000 0.454 95 I N -2.005 118.572 120.570 0.012 0.000 2.493 95 I HA 0.338 4.509 4.170 0.001 0.000 0.298 95 I C 0.967 177.057 176.117 -0.045 0.000 0.998 95 I CA -0.938 60.330 61.300 -0.053 0.000 1.137 95 I CB 1.645 39.580 38.000 -0.108 0.000 1.310 95 I HN -0.040 nan 8.210 nan 0.000 0.445 96 N N 3.991 122.660 118.700 -0.052 0.000 2.268 96 N HA 0.185 4.926 4.740 0.001 0.000 0.204 96 N C -0.009 175.470 175.510 -0.052 0.000 1.124 96 N CA -0.255 52.769 53.050 -0.043 0.000 0.838 96 N CB 0.198 38.664 38.487 -0.035 0.000 0.994 96 N HN 0.559 nan 8.380 nan 0.000 0.489 97 R N -0.421 120.039 120.500 -0.066 0.000 2.831 97 R HA 0.610 4.951 4.340 0.001 0.000 0.266 97 R C -0.794 175.462 176.300 -0.074 0.000 1.051 97 R CA -0.761 55.297 56.100 -0.070 0.000 0.943 97 R CB 0.500 30.751 30.300 -0.081 0.000 1.228 97 R HN 0.097 nan 8.270 nan 0.000 0.467 98 A N 0.821 123.596 122.820 -0.076 0.000 2.540 98 A HA 0.435 4.756 4.320 0.001 0.000 0.239 98 A C 0.249 177.780 177.584 -0.087 0.000 1.061 98 A CA 0.395 52.385 52.037 -0.078 0.000 0.758 98 A CB -0.072 18.879 19.000 -0.081 0.000 0.991 98 A HN 0.694 nan 8.150 nan 0.000 0.502 99 A N 1.572 124.343 122.820 -0.082 0.000 2.340 99 A HA 0.570 4.891 4.320 0.001 0.000 0.268 99 A C 0.996 178.524 177.584 -0.093 0.000 1.100 99 A CA -0.154 51.832 52.037 -0.086 0.000 0.803 99 A CB 0.426 19.383 19.000 -0.073 0.000 1.043 99 A HN 0.986 nan 8.150 nan 0.000 0.488 100 R N -0.079 120.366 120.500 -0.092 0.000 2.412 100 R HA 0.220 4.561 4.340 0.001 0.000 0.212 100 R C -0.204 176.048 176.300 -0.080 0.000 0.878 100 R CA 1.269 57.316 56.100 -0.090 0.000 1.022 100 R CB 0.024 30.268 30.300 -0.092 0.000 1.265 100 R HN 1.192 nan 8.270 nan 0.000 0.620 101 C N -2.347 116.909 119.300 -0.074 0.000 3.307 101 C HA 0.821 5.282 4.460 0.001 0.000 0.333 101 C C -1.017 173.943 174.990 -0.050 0.000 1.291 101 C CA -1.342 57.641 59.018 -0.059 0.000 1.273 101 C CB 1.271 28.986 27.740 -0.041 0.000 1.580 101 C HN 0.001 nan 8.230 nan 0.000 0.481 102 V N 2.120 122.009 119.914 -0.042 0.000 3.048 102 V HA 0.913 5.034 4.120 0.001 0.000 0.303 102 V C -1.781 174.331 176.094 0.030 0.000 1.214 102 V CA -0.206 62.075 62.300 -0.032 0.000 0.984 102 V CB 2.217 33.941 31.823 -0.166 0.000 1.054 102 V HN 1.106 nan 8.190 nan 0.000 0.430 103 R N 3.824 124.420 120.500 0.160 0.000 2.584 103 R HA 0.338 4.679 4.340 0.001 0.000 0.276 103 R C -1.676 174.940 176.300 0.526 0.000 1.046 103 R CA -0.408 55.897 56.100 0.342 0.000 0.906 103 R CB 1.798 32.380 30.300 0.470 0.000 1.215 103 R HN 0.801 nan 8.270 nan 0.000 0.449 104 W N 1.388 122.893 121.300 0.341 0.000 2.218 104 W HA 0.490 5.151 4.660 0.001 0.000 0.326 104 W C 0.958 177.407 176.519 -0.117 0.000 1.276 104 W CA -0.101 57.376 57.345 0.220 0.000 1.210 104 W CB 0.870 30.428 29.460 0.162 0.000 1.143 104 W HN 0.623 nan 8.180 nan 0.000 0.563 105 A N 4.775 127.402 122.820 -0.321 0.000 2.366 105 A HA 0.202 4.523 4.320 0.001 0.000 0.249 105 A C -1.569 175.833 177.584 -0.303 0.000 1.084 105 A CA -0.872 50.459 52.037 -1.177 0.000 0.794 105 A CB -0.061 18.135 19.000 -1.341 0.000 1.034 105 A HN 0.550 nan 8.150 nan 0.000 0.491 106 P HA -0.161 nan 4.420 nan 0.000 0.216 106 P C 0.923 178.209 177.300 -0.022 0.000 1.150 106 P CA 1.747 64.835 63.100 -0.019 0.000 0.837 106 P CB -0.159 31.560 31.700 0.030 0.000 0.786 107 N N -0.228 118.441 118.700 -0.052 0.000 2.571 107 N HA -0.099 4.642 4.740 0.001 0.000 0.189 107 N C 0.092 175.607 175.510 0.007 0.000 1.154 107 N CA 0.222 53.263 53.050 -0.015 0.000 0.907 107 N CB -0.701 37.780 38.487 -0.010 0.000 0.977 107 N HN 0.056 nan 8.380 nan 0.000 0.449 108 E N -0.590 119.622 120.200 0.019 0.000 2.883 108 E HA -0.224 4.126 4.350 0.001 0.000 0.271 108 E C -0.088 176.625 176.600 0.189 0.000 1.049 108 E CA 0.706 57.134 56.400 0.046 0.000 0.817 108 E CB -0.882 28.749 29.700 -0.114 0.000 1.407 108 E HN 0.614 nan 8.360 nan 0.000 0.434 109 K N 0.353 120.886 120.400 0.223 0.000 2.358 109 K HA 0.102 4.423 4.320 0.001 0.000 0.200 109 K C 0.216 177.075 176.600 0.431 0.000 1.030 109 K CA 0.419 56.876 56.287 0.283 0.000 1.097 109 K CB 0.407 32.993 32.500 0.143 0.000 0.862 109 K HN 0.247 nan 8.250 nan 0.000 0.534 110 K N 0.081 120.778 120.400 0.494 0.000 2.685 110 K HA 0.322 4.643 4.320 0.001 0.000 0.290 110 K C -1.374 175.470 176.600 0.407 0.000 1.018 110 K CA -1.066 55.488 56.287 0.446 0.000 0.860 110 K CB 0.960 33.634 32.500 0.289 0.000 1.498 110 K HN -0.089 nan 8.250 nan 0.000 0.390 111 F N -1.296 118.800 119.950 0.244 0.000 2.626 111 F HA 0.867 5.395 4.527 0.001 0.000 0.311 111 F C -1.573 174.412 175.800 0.308 0.000 1.088 111 F CA -1.105 56.989 58.000 0.157 0.000 0.949 111 F CB 1.673 40.365 39.000 -0.513 0.000 1.322 111 F HN 0.737 nan 8.300 nan 0.000 0.461 112 A N 1.663 124.889 122.820 0.677 0.000 2.342 112 A HA 0.812 5.133 4.320 0.001 0.000 0.323 112 A C -1.657 176.060 177.584 0.223 0.000 1.125 112 A CA -0.880 51.358 52.037 0.335 0.000 0.785 112 A CB 1.511 20.554 19.000 0.070 0.000 1.221 112 A HN 0.840 nan 8.150 nan 0.000 0.463 113 V N 2.098 122.083 119.914 0.118 0.000 2.444 113 V HA 0.628 4.748 4.120 0.001 0.000 0.294 113 V C 0.779 176.844 176.094 -0.048 0.000 1.022 113 V CA -0.214 62.109 62.300 0.039 0.000 0.850 113 V CB 1.606 33.462 31.823 0.055 0.000 0.992 113 V HN 1.164 nan 8.190 nan 0.000 0.426 114 G N 3.125 111.882 108.800 -0.071 0.000 2.400 114 G HA2 0.691 4.651 3.960 0.001 0.000 0.301 114 G HA3 0.691 4.651 3.960 0.001 0.000 0.301 114 G C -0.161 174.674 174.900 -0.108 0.000 1.154 114 G CA 0.211 45.248 45.100 -0.106 0.000 0.852 114 G HN 0.980 nan 8.290 nan 0.000 0.511 115 S N -0.576 115.046 115.700 -0.130 0.000 2.688 115 S HA 0.617 5.088 4.470 0.001 0.000 0.275 115 S C 0.998 175.518 174.600 -0.133 0.000 1.175 115 S CA 0.043 58.167 58.200 -0.126 0.000 0.818 115 S CB 1.257 64.379 63.200 -0.130 0.000 1.157 115 S HN 1.143 nan 8.310 nan 0.000 0.482 116 G N 0.314 109.040 108.800 -0.123 0.000 2.848 116 G HA2 0.130 4.091 3.960 0.001 0.000 0.208 116 G HA3 0.130 4.091 3.960 0.001 0.000 0.208 116 G C 0.691 175.519 174.900 -0.121 0.000 1.152 116 G CA 0.390 45.416 45.100 -0.123 0.000 0.789 116 G HN 0.685 nan 8.290 nan 0.000 0.531 117 S N 0.376 115.998 115.700 -0.131 0.000 2.701 117 S HA 0.136 4.607 4.470 0.001 0.000 0.220 117 S C 1.035 175.550 174.600 -0.140 0.000 0.954 117 S CA -0.394 57.727 58.200 -0.131 0.000 0.936 117 S CB -0.062 63.048 63.200 -0.150 0.000 0.777 117 S HN 0.568 nan 8.310 nan 0.000 0.518 118 R N -0.144 120.270 120.500 -0.142 0.000 3.423 118 R HA -0.128 4.213 4.340 0.001 0.000 0.271 118 R C -0.658 175.545 176.300 -0.160 0.000 1.093 118 R CA 0.371 56.388 56.100 -0.138 0.000 0.730 118 R CB -2.362 27.870 30.300 -0.113 0.000 1.190 118 R HN 0.302 nan 8.270 nan 0.000 0.437 119 V N 0.085 119.877 119.914 -0.203 0.000 3.188 119 V HA 0.675 4.796 4.120 0.001 0.000 0.305 119 V C -0.979 174.951 176.094 -0.273 0.000 1.232 119 V CA -0.999 61.146 62.300 -0.259 0.000 1.043 119 V CB 2.617 34.234 31.823 -0.344 0.000 1.068 119 V HN 0.227 nan 8.190 nan 0.000 0.439 120 I N 3.082 123.479 120.570 -0.289 0.000 2.406 120 I HA 0.485 4.656 4.170 0.001 0.000 0.290 120 I C -0.236 175.797 176.117 -0.141 0.000 0.999 120 I CA -0.346 60.812 61.300 -0.236 0.000 1.124 120 I CB 2.170 39.981 38.000 -0.315 0.000 1.289 120 I HN 0.511 nan 8.210 nan 0.000 0.441 121 S N 6.842 122.499 115.700 -0.071 0.000 2.420 121 S HA 0.471 4.942 4.470 0.001 0.000 0.313 121 S C -0.125 174.512 174.600 0.062 0.000 1.079 121 S CA -0.533 57.704 58.200 0.061 0.000 1.104 121 S CB 0.403 63.629 63.200 0.042 0.000 0.969 121 S HN 0.261 nan 8.310 nan 0.000 0.471 122 I N 3.376 124.028 120.570 0.136 0.000 2.312 122 I HA 0.248 4.419 4.170 0.001 0.000 0.291 122 I C 0.080 176.201 176.117 0.007 0.000 1.031 122 I CA -0.530 60.875 61.300 0.176 0.000 1.293 122 I CB -0.047 38.206 38.000 0.422 0.000 1.403 122 I HN 0.545 nan 8.210 nan 0.000 0.484 123 C N 7.815 126.960 119.300 -0.258 0.000 2.411 123 C HA 0.785 5.246 4.460 0.001 0.000 0.330 123 C C -0.249 174.671 174.990 -0.117 0.000 1.224 123 C CA -0.616 58.111 59.018 -0.486 0.000 1.770 123 C CB 0.831 27.848 27.740 -1.205 0.000 2.297 123 C HN 0.744 nan 8.230 nan 0.000 0.507 124 Y N -0.622 119.727 120.300 0.081 0.000 2.581 124 Y HA 0.690 5.241 4.550 0.001 0.000 0.337 124 Y C -1.204 174.658 175.900 -0.063 0.000 1.108 124 Y CA -1.843 56.381 58.100 0.205 0.000 1.033 124 Y CB 0.596 39.084 38.460 0.046 0.000 1.318 124 Y HN 0.579 nan 8.280 nan 0.000 0.459 125 F N 2.596 122.230 119.950 -0.526 0.000 2.438 125 F HA 0.423 4.951 4.527 0.001 0.000 0.356 125 F C 0.061 175.708 175.800 -0.255 0.000 1.099 125 F CA 0.025 57.471 58.000 -0.924 0.000 1.185 125 F CB 0.807 38.985 39.000 -1.370 0.000 1.115 125 F HN 0.740 nan 8.300 nan 0.000 0.526 126 E N 4.300 124.058 120.200 -0.736 0.000 2.156 126 E HA 0.158 4.509 4.350 0.001 0.000 0.279 126 E C -0.415 176.055 176.600 -0.216 0.000 0.965 126 E CA -0.446 55.823 56.400 -0.218 0.000 0.789 126 E CB 1.212 30.881 29.700 -0.051 0.000 1.098 126 E HN 0.689 nan 8.360 nan 0.000 0.397 127 Q N 2.410 122.230 119.800 0.034 0.000 2.228 127 Q HA 0.027 4.367 4.340 0.001 0.000 0.211 127 Q C 0.304 176.332 176.000 0.047 0.000 0.890 127 Q CA 0.165 56.029 55.803 0.102 0.000 0.953 127 Q CB 0.472 29.299 28.738 0.148 0.000 1.053 127 Q HN 0.545 nan 8.270 nan 0.000 0.471 128 E N 0.567 120.790 120.200 0.038 0.000 2.075 128 E HA 0.041 4.392 4.350 0.001 0.000 0.193 128 E C 0.956 177.456 176.600 -0.166 0.000 0.950 128 E CA 0.307 56.696 56.400 -0.018 0.000 0.859 128 E CB 0.234 29.956 29.700 0.037 0.000 0.846 128 E HN 0.274 nan 8.360 nan 0.000 0.467 129 N N 1.425 119.886 118.700 -0.397 0.000 2.268 129 N HA -0.014 4.727 4.740 0.001 0.000 0.204 129 N C -0.857 174.237 175.510 -0.693 0.000 1.124 129 N CA 0.295 52.849 53.050 -0.828 0.000 0.838 129 N CB 0.494 37.959 38.487 -1.704 0.000 0.994 129 N HN 0.142 nan 8.380 nan 0.000 0.489 130 D N 0.670 120.908 120.400 -0.270 0.000 2.956 130 D HA -0.191 4.450 4.640 0.001 0.000 0.240 130 D C -0.735 175.577 176.300 0.020 0.000 1.141 130 D CA 0.932 54.894 54.000 -0.063 0.000 0.820 130 D CB -1.164 39.657 40.800 0.034 0.000 0.988 130 D HN 0.587 nan 8.370 nan 0.000 0.417 131 W N -0.083 120.694 121.300 -0.873 0.000 2.946 131 W HA 0.514 5.175 4.660 0.001 0.000 0.364 131 W C -1.405 174.621 176.519 -0.822 0.000 1.134 131 W CA -1.638 55.358 57.345 -0.580 0.000 1.140 131 W CB 0.253 29.618 29.460 -0.158 0.000 1.463 131 W HN 0.027 nan 8.180 nan 0.000 0.564 132 W N 2.986 124.042 121.300 -0.407 0.000 2.315 132 W HA 0.510 5.171 4.660 0.001 0.000 0.316 132 W C 0.360 176.241 176.519 -1.065 0.000 1.211 132 W CA -0.200 56.796 57.345 -0.582 0.000 1.201 132 W CB 1.292 30.660 29.460 -0.154 0.000 1.184 132 W HN 0.432 nan 8.180 nan 0.000 0.544 133 V N 0.914 120.276 119.914 -0.919 0.000 3.126 133 V HA 0.881 5.002 4.120 0.001 0.000 0.314 133 V C -0.386 175.244 176.094 -0.774 0.000 1.138 133 V CA -1.475 60.244 62.300 -0.968 0.000 1.034 133 V CB 1.395 32.515 31.823 -1.172 0.000 1.075 133 V HN 0.854 nan 8.190 nan 0.000 0.442 134 C N 0.612 119.570 119.300 -0.569 0.000 3.170 134 C HA 0.799 5.259 4.460 0.001 0.000 0.319 134 C C -0.969 173.836 174.990 -0.308 0.000 1.260 134 C CA -0.739 58.045 59.018 -0.390 0.000 1.374 134 C CB 1.172 28.768 27.740 -0.239 0.000 1.739 134 C HN 1.155 nan 8.230 nan 0.000 0.479 135 K N 0.941 121.235 120.400 -0.176 0.000 2.259 135 K HA 0.531 4.851 4.320 0.001 0.000 0.249 135 K C -0.764 175.921 176.600 0.142 0.000 0.942 135 K CA -0.365 55.811 56.287 -0.185 0.000 0.816 135 K CB 1.419 33.617 32.500 -0.503 0.000 1.155 135 K HN 0.835 nan 8.250 nan 0.000 0.428 136 H N 1.570 120.687 119.070 0.078 0.000 2.467 136 H HA 0.347 4.904 4.556 0.001 0.000 0.331 136 H C -0.357 175.052 175.328 0.133 0.000 1.120 136 H CA -0.823 55.271 56.048 0.077 0.000 1.270 136 H CB 1.411 31.168 29.762 -0.008 0.000 1.466 136 H HN 0.214 nan 8.280 nan 0.000 0.504 137 I N 3.179 123.776 120.570 0.045 0.000 2.330 137 I HA 0.062 4.232 4.170 0.001 0.000 0.289 137 I C 0.547 176.508 176.117 -0.261 0.000 1.001 137 I CA -0.220 60.923 61.300 -0.262 0.000 1.193 137 I CB 1.643 39.228 38.000 -0.690 0.000 1.345 137 I HN 0.582 nan 8.210 nan 0.000 0.461 138 K N 6.069 126.376 120.400 -0.155 0.000 2.274 138 K HA 0.267 4.588 4.320 0.001 0.000 0.219 138 K C 0.243 176.792 176.600 -0.085 0.000 1.058 138 K CA 0.792 57.010 56.287 -0.114 0.000 0.920 138 K CB 0.260 32.740 32.500 -0.033 0.000 1.124 138 K HN 0.270 nan 8.250 nan 0.000 0.464 139 K N 2.204 122.590 120.400 -0.023 0.000 2.326 139 K HA 0.111 4.432 4.320 0.001 0.000 0.275 139 K C -2.092 174.596 176.600 0.146 0.000 1.018 139 K CA -1.152 55.155 56.287 0.033 0.000 0.962 139 K CB 0.714 33.233 32.500 0.032 0.000 0.953 139 K HN 0.234 nan 8.250 nan 0.000 0.475 140 P HA 0.211 nan 4.420 nan 0.000 0.253 140 P C -0.509 176.799 177.300 0.013 0.000 1.863 140 P CA -0.205 62.915 63.100 0.033 0.000 1.145 140 P CB 0.001 31.700 31.700 -0.003 0.000 1.666 141 I N 1.056 121.641 120.570 0.024 0.000 2.662 141 I HA 0.051 4.222 4.170 0.001 0.000 0.285 141 I C 1.593 177.674 176.117 -0.059 0.000 1.161 141 I CA 0.270 61.557 61.300 -0.021 0.000 1.415 141 I CB 0.468 38.436 38.000 -0.052 0.000 1.385 141 I HN -0.070 nan 8.210 nan 0.000 0.552 142 R N 3.143 123.596 120.500 -0.078 0.000 2.397 142 R HA 0.250 4.591 4.340 0.001 0.000 0.241 142 R C 0.300 176.533 176.300 -0.113 0.000 0.914 142 R CA 0.018 56.066 56.100 -0.086 0.000 1.071 142 R CB 0.750 31.003 30.300 -0.078 0.000 1.116 142 R HN 0.661 nan 8.270 nan 0.000 0.524 143 S N -0.953 114.667 115.700 -0.135 0.000 2.752 143 S HA 0.261 4.732 4.470 0.001 0.000 0.284 143 S C -0.799 173.708 174.600 -0.155 0.000 1.189 143 S CA -0.558 57.548 58.200 -0.157 0.000 0.835 143 S CB 1.647 64.721 63.200 -0.210 0.000 1.192 143 S HN -0.011 nan 8.310 nan 0.000 0.506 144 T N 1.858 116.311 114.554 -0.169 0.000 2.934 144 T HA 0.234 4.585 4.350 0.001 0.000 0.306 144 T C -0.322 174.287 174.700 -0.152 0.000 1.042 144 T CA 0.155 62.158 62.100 -0.162 0.000 1.145 144 T CB 0.147 68.908 68.868 -0.179 0.000 0.982 144 T HN 0.405 nan 8.240 nan 0.000 0.544 145 V N 6.339 126.172 119.914 -0.134 0.000 2.385 145 V HA 0.158 4.278 4.120 0.001 0.000 0.269 145 V C 1.215 177.249 176.094 -0.100 0.000 1.043 145 V CA -0.062 62.168 62.300 -0.115 0.000 0.906 145 V CB 0.831 32.584 31.823 -0.117 0.000 0.995 145 V HN 0.819 nan 8.190 nan 0.000 0.467 146 L N 3.538 124.712 121.223 -0.082 0.000 2.249 146 L HA 0.136 4.477 4.340 0.001 0.000 0.207 146 L C 0.886 177.745 176.870 -0.018 0.000 1.090 146 L CA 0.653 55.464 54.840 -0.048 0.000 0.802 146 L CB 0.155 42.199 42.059 -0.024 0.000 0.947 146 L HN 0.798 nan 8.230 nan 0.000 0.453 147 S N -0.822 114.866 115.700 -0.020 0.000 2.564 147 S HA 0.766 5.237 4.470 0.001 0.000 0.274 147 S C -0.903 173.679 174.600 -0.030 0.000 1.124 147 S CA -0.818 57.379 58.200 -0.004 0.000 0.869 147 S CB 2.346 65.567 63.200 0.036 0.000 1.105 147 S HN -0.007 nan 8.310 nan 0.000 0.472 148 L N 0.971 122.183 121.223 -0.019 0.000 2.409 148 L HA 0.784 5.124 4.340 0.001 0.000 0.262 148 L C -1.618 175.256 176.870 0.006 0.000 0.992 148 L CA -0.556 54.251 54.840 -0.056 0.000 0.817 148 L CB 2.355 44.356 42.059 -0.097 0.000 1.350 148 L HN 0.829 nan 8.230 nan 0.000 0.411 149 D N 0.385 120.781 120.400 -0.006 0.000 2.861 149 D HA 0.356 4.997 4.640 0.001 0.000 0.216 149 D C -1.650 174.829 176.300 0.298 0.000 1.323 149 D CA -0.228 53.875 54.000 0.172 0.000 0.917 149 D CB 1.275 42.191 40.800 0.193 0.000 1.582 149 D HN 0.181 nan 8.370 nan 0.000 0.576 150 W N 3.010 124.509 121.300 0.331 0.000 2.202 150 W HA 0.266 4.927 4.660 0.001 0.000 0.332 150 W C 1.070 177.730 176.519 0.234 0.000 1.263 150 W CA -0.399 57.129 57.345 0.305 0.000 1.223 150 W CB 0.595 30.192 29.460 0.229 0.000 1.128 150 W HN 0.329 nan 8.180 nan 0.000 0.573 151 H N 5.026 124.140 119.070 0.074 0.000 2.615 151 H HA 0.074 4.631 4.556 0.001 0.000 0.363 151 H C -1.352 173.921 175.328 -0.092 0.000 1.148 151 H CA -1.664 54.044 56.048 -0.567 0.000 1.401 151 H CB 1.460 30.724 29.762 -0.830 0.000 1.461 151 H HN 0.156 nan 8.280 nan 0.000 0.588 152 P HA -0.165 nan 4.420 nan 0.000 0.221 152 P C 0.554 177.966 177.300 0.186 0.000 1.145 152 P CA 1.224 64.334 63.100 0.016 0.000 0.795 152 P CB 0.133 31.757 31.700 -0.128 0.000 0.775 153 N N -1.237 117.723 118.700 0.433 0.000 2.449 153 N HA -0.021 4.720 4.740 0.001 0.000 0.191 153 N C 0.387 175.967 175.510 0.116 0.000 1.161 153 N CA 0.094 53.254 53.050 0.183 0.000 0.863 153 N CB -0.927 37.590 38.487 0.050 0.000 0.980 153 N HN -0.169 nan 8.380 nan 0.000 0.458 154 S N -2.173 113.628 115.700 0.168 0.000 3.358 154 S HA -0.144 4.327 4.470 0.001 0.000 0.309 154 S C 0.680 175.423 174.600 0.238 0.000 1.247 154 S CA 0.941 59.200 58.200 0.098 0.000 0.961 154 S CB -1.599 61.572 63.200 -0.047 0.000 1.074 154 S HN 0.379 nan 8.310 nan 0.000 0.625 155 V N -0.722 119.351 119.914 0.265 0.000 2.948 155 V HA 0.296 4.417 4.120 0.001 0.000 0.234 155 V C 0.953 177.208 176.094 0.268 0.000 1.205 155 V CA 0.515 62.975 62.300 0.266 0.000 1.234 155 V CB 0.044 31.899 31.823 0.052 0.000 1.020 155 V HN 0.402 nan 8.190 nan 0.000 0.491 156 L N 1.549 122.817 121.223 0.075 0.000 2.436 156 L HA 0.404 4.745 4.340 0.001 0.000 0.265 156 L C -0.617 176.350 176.870 0.163 0.000 1.168 156 L CA 0.031 54.887 54.840 0.026 0.000 0.815 156 L CB 1.045 42.973 42.059 -0.219 0.000 1.109 156 L HN 0.191 nan 8.230 nan 0.000 0.462 157 L N 2.360 123.663 121.223 0.133 0.000 2.505 157 L HA 0.671 5.012 4.340 0.001 0.000 0.266 157 L C -0.609 176.325 176.870 0.107 0.000 0.954 157 L CA -0.113 54.747 54.840 0.033 0.000 0.852 157 L CB 1.699 43.474 42.059 -0.473 0.000 1.282 157 L HN 0.611 nan 8.230 nan 0.000 0.403 158 A N 3.827 126.699 122.820 0.087 0.000 2.310 158 A HA 0.960 5.281 4.320 0.001 0.000 0.299 158 A C -0.476 177.032 177.584 -0.126 0.000 1.147 158 A CA 0.173 52.099 52.037 -0.186 0.000 0.818 158 A CB 0.947 19.616 19.000 -0.551 0.000 1.096 158 A HN 1.348 nan 8.150 nan 0.000 0.495 159 A N 1.170 123.920 122.820 -0.117 0.000 2.486 159 A HA 0.790 5.111 4.320 0.001 0.000 0.300 159 A C -0.060 177.450 177.584 -0.123 0.000 1.048 159 A CA 0.029 52.021 52.037 -0.075 0.000 0.696 159 A CB 1.513 20.530 19.000 0.028 0.000 1.278 159 A HN 1.854 nan 8.150 nan 0.000 0.405 160 G N 0.668 109.410 108.800 -0.098 0.000 2.461 160 G HA2 0.668 4.629 3.960 0.001 0.000 0.323 160 G HA3 0.668 4.629 3.960 0.001 0.000 0.323 160 G C -0.330 174.518 174.900 -0.087 0.000 1.229 160 G CA 0.148 45.186 45.100 -0.104 0.000 0.941 160 G HN 1.553 nan 8.290 nan 0.000 0.477 161 S N -0.442 115.197 115.700 -0.101 0.000 2.685 161 S HA 0.295 4.766 4.470 0.001 0.000 0.282 161 S C 0.465 174.989 174.600 -0.126 0.000 1.159 161 S CA -0.640 57.490 58.200 -0.117 0.000 0.833 161 S CB 1.290 64.413 63.200 -0.128 0.000 1.151 161 S HN 0.575 nan 8.310 nan 0.000 0.485 162 C N 1.275 120.469 119.300 -0.177 0.000 2.511 162 C HA 0.069 4.529 4.460 0.001 0.000 0.277 162 C C 1.351 176.049 174.990 -0.486 0.000 1.451 162 C CA 0.643 59.551 59.018 -0.184 0.000 1.735 162 C CB -2.042 25.511 27.740 -0.312 0.000 1.704 162 C HN 0.969 nan 8.230 nan 0.000 0.571 163 D N -0.535 119.585 120.400 -0.467 0.000 2.352 163 D HA 0.042 4.683 4.640 0.001 0.000 0.236 163 D C 0.607 176.571 176.300 -0.560 0.000 1.148 163 D CA -0.491 53.127 54.000 -0.635 0.000 0.844 163 D CB -1.042 39.589 40.800 -0.282 0.000 0.933 163 D HN 0.501 nan 8.370 nan 0.000 0.507 164 F N -1.541 118.425 119.950 0.026 0.000 2.953 164 F HA -0.273 4.255 4.527 0.001 0.000 0.292 164 F C 0.266 176.022 175.800 -0.074 0.000 0.747 164 F CA 0.319 58.309 58.000 -0.017 0.000 1.222 164 F CB -1.645 37.331 39.000 -0.039 0.000 1.457 164 F HN 0.009 nan 8.300 nan 0.000 0.383 165 K N 0.466 120.837 120.400 -0.048 0.000 2.259 165 K HA 0.678 4.999 4.320 0.001 0.000 0.249 165 K C -0.445 175.953 176.600 -0.335 0.000 0.942 165 K CA -0.586 55.587 56.287 -0.190 0.000 0.816 165 K CB 2.295 34.671 32.500 -0.207 0.000 1.155 165 K HN 0.149 nan 8.250 nan 0.000 0.428 166 C N 3.320 122.256 119.300 -0.606 0.000 2.298 166 C HA 0.610 5.071 4.460 0.001 0.000 0.323 166 C C -0.458 174.156 174.990 -0.628 0.000 1.284 166 C CA -0.451 58.115 59.018 -0.752 0.000 1.577 166 C CB -0.283 26.505 27.740 -1.586 0.000 2.249 166 C HN 0.771 nan 8.230 nan 0.000 0.497 167 R N 4.574 124.799 120.500 -0.458 0.000 2.837 167 R HA 0.730 5.071 4.340 0.001 0.000 0.271 167 R C -1.330 174.712 176.300 -0.429 0.000 0.993 167 R CA -0.741 55.045 56.100 -0.523 0.000 0.931 167 R CB 1.874 31.758 30.300 -0.694 0.000 1.206 167 R HN 0.653 nan 8.270 nan 0.000 0.474 168 I N 2.116 122.405 120.570 -0.467 0.000 2.436 168 I HA 0.410 4.581 4.170 0.001 0.000 0.289 168 I C -1.022 174.848 176.117 -0.411 0.000 1.010 168 I CA -0.465 60.639 61.300 -0.327 0.000 1.098 168 I CB 1.189 38.982 38.000 -0.346 0.000 1.266 168 I HN 0.354 nan 8.210 nan 0.000 0.434 169 F N 2.691 122.561 119.950 -0.133 0.000 2.618 169 F HA 0.455 4.983 4.527 0.001 0.000 0.332 169 F C 0.495 176.222 175.800 -0.121 0.000 1.061 169 F CA -0.866 57.045 58.000 -0.148 0.000 0.974 169 F CB 1.917 40.785 39.000 -0.219 0.000 1.310 169 F HN 0.244 nan 8.300 nan 0.000 0.491 170 S N 0.533 116.299 115.700 0.110 0.000 2.457 170 S HA 0.660 5.131 4.470 0.001 0.000 0.289 170 S C 0.010 174.607 174.600 -0.004 0.000 1.163 170 S CA -0.293 57.953 58.200 0.076 0.000 1.078 170 S CB 0.944 64.206 63.200 0.102 0.000 0.987 170 S HN 0.768 nan 8.310 nan 0.000 0.482 171 A N 5.093 127.996 122.820 0.138 0.000 2.610 171 A HA 0.255 4.576 4.320 0.001 0.000 0.286 171 A C 0.162 178.080 177.584 0.556 0.000 1.306 171 A CA -0.620 51.556 52.037 0.232 0.000 0.942 171 A CB -0.569 18.615 19.000 0.306 0.000 1.112 171 A HN 0.962 nan 8.150 nan 0.000 0.527 172 Y N 1.268 121.763 120.300 0.324 0.000 2.802 172 Y HA 0.112 4.663 4.550 0.001 0.000 0.333 172 Y C -0.521 175.561 175.900 0.303 0.000 1.244 172 Y CA 0.043 58.310 58.100 0.278 0.000 1.558 172 Y CB 0.242 38.817 38.460 0.191 0.000 1.233 172 Y HN 0.217 nan 8.280 nan 0.000 0.547 173 I N 8.776 129.509 120.570 0.271 0.000 2.537 173 I HA 0.038 4.208 4.170 0.001 0.000 0.276 173 I C 0.683 176.655 176.117 -0.241 0.000 1.063 173 I CA -0.656 60.546 61.300 -0.164 0.000 1.144 173 I CB 1.368 39.254 38.000 -0.192 0.000 1.252 173 I HN 0.724 nan 8.210 nan 0.000 0.480 174 K N 2.720 122.819 120.400 -0.502 0.000 2.520 174 K HA -0.129 4.192 4.320 0.001 0.000 0.197 174 K C 0.452 176.951 176.600 -0.168 0.000 1.043 174 K CA 1.287 57.442 56.287 -0.220 0.000 0.944 174 K CB 0.240 32.558 32.500 -0.303 0.000 0.770 174 K HN 0.278 nan 8.250 nan 0.000 0.480 175 E N 0.752 120.764 120.200 -0.315 0.000 2.481 175 E HA -0.054 4.297 4.350 0.001 0.000 0.195 175 E C 1.205 177.660 176.600 -0.243 0.000 1.047 175 E CA 0.767 56.987 56.400 -0.300 0.000 0.867 175 E CB 0.725 30.151 29.700 -0.456 0.000 0.858 175 E HN 0.428 nan 8.360 nan 0.000 0.513 176 V N -3.185 116.607 119.914 -0.203 0.000 3.440 176 V HA 0.333 4.454 4.120 0.001 0.000 0.301 176 V C -0.133 175.958 176.094 -0.004 0.000 1.555 176 V CA -0.151 62.096 62.300 -0.089 0.000 1.095 176 V CB -0.353 31.417 31.823 -0.089 0.000 0.936 176 V HN 0.148 nan 8.190 nan 0.000 0.452 177 E N 0.644 120.865 120.200 0.035 0.000 2.435 177 E HA 0.557 4.908 4.350 0.001 0.000 0.277 177 E C -1.629 175.067 176.600 0.161 0.000 1.106 177 E CA -0.734 55.717 56.400 0.085 0.000 0.868 177 E CB 1.329 31.088 29.700 0.098 0.000 1.454 177 E HN 0.474 nan 8.360 nan 0.000 0.452 178 E N -1.034 119.237 120.200 0.118 0.000 2.433 178 E HA 0.608 4.959 4.350 0.001 0.000 0.273 178 E C -0.261 176.293 176.600 -0.078 0.000 0.950 178 E CA -1.013 55.469 56.400 0.137 0.000 0.796 178 E CB 0.941 30.694 29.700 0.088 0.000 1.330 178 E HN 0.793 nan 8.360 nan 0.000 0.455 179 R N 0.880 121.334 120.500 -0.076 0.000 3.841 179 R HA -0.041 4.300 4.340 0.001 0.000 0.164 179 R C -2.376 173.763 176.300 -0.269 0.000 0.560 179 R CA 0.536 56.491 56.100 -0.241 0.000 0.881 179 R CB -2.027 28.247 30.300 -0.044 0.000 1.050 179 R HN 0.328 nan 8.270 nan 0.000 0.289 180 P HA 0.429 nan 4.420 nan 0.000 0.275 180 P C -0.237 176.982 177.300 -0.135 0.000 1.228 180 P CA 0.096 63.052 63.100 -0.240 0.000 0.786 180 P CB 1.506 33.040 31.700 -0.276 0.000 0.927 181 A N 4.343 127.113 122.820 -0.083 0.000 2.445 181 A HA 0.398 4.719 4.320 0.001 0.000 0.242 181 A C -1.996 175.563 177.584 -0.041 0.000 1.075 181 A CA -0.972 51.037 52.037 -0.046 0.000 0.777 181 A CB -1.293 17.693 19.000 -0.023 0.000 1.013 181 A HN 0.433 nan 8.150 nan 0.000 0.493 182 P HA 0.231 nan 4.420 nan 0.000 0.268 182 P C -0.133 177.168 177.300 0.001 0.000 1.208 182 P CA 0.418 63.514 63.100 -0.008 0.000 0.777 182 P CB 0.573 32.272 31.700 -0.001 0.000 0.875 183 T N 2.142 116.707 114.554 0.019 0.000 2.896 183 T HA 0.343 4.694 4.350 0.001 0.000 0.297 183 T C -1.964 172.750 174.700 0.023 0.000 1.108 183 T CA -1.325 60.801 62.100 0.045 0.000 1.004 183 T CB 1.415 70.332 68.868 0.082 0.000 1.159 183 T HN 0.122 nan 8.240 nan 0.000 0.499 184 P HA 0.002 nan 4.420 nan 0.000 0.226 184 P C 0.472 177.638 177.300 -0.223 0.000 1.146 184 P CA 0.846 63.837 63.100 -0.181 0.000 0.773 184 P CB 0.067 31.585 31.700 -0.303 0.000 0.772 185 W N -0.059 121.260 121.300 0.032 0.000 2.678 185 W HA 0.293 4.954 4.660 0.001 0.000 0.256 185 W C 1.031 177.570 176.519 0.033 0.000 1.280 185 W CA 0.932 58.301 57.345 0.041 0.000 1.345 185 W CB 0.147 29.643 29.460 0.060 0.000 1.118 185 W HN -0.067 nan 8.180 nan 0.000 0.629 186 G N -1.003 107.907 108.800 0.182 0.000 2.337 186 G HA2 0.086 4.047 3.960 0.001 0.000 0.310 186 G HA3 0.086 4.047 3.960 0.001 0.000 0.310 186 G C 0.224 175.171 174.900 0.079 0.000 1.534 186 G CA -0.203 44.968 45.100 0.119 0.000 0.982 186 G HN -0.060 nan 8.290 nan 0.000 0.672 187 S N -0.878 114.855 115.700 0.054 0.000 2.483 187 S HA 0.224 4.694 4.470 0.001 0.000 0.221 187 S C 0.675 175.298 174.600 0.038 0.000 1.030 187 S CA 0.431 58.652 58.200 0.035 0.000 0.925 187 S CB 0.212 63.428 63.200 0.027 0.000 0.795 187 S HN 0.440 nan 8.310 nan 0.000 0.511 188 K N 1.839 122.271 120.400 0.053 0.000 2.273 188 K HA 0.394 4.715 4.320 0.001 0.000 0.287 188 K C -0.708 175.937 176.600 0.075 0.000 1.089 188 K CA 0.250 56.575 56.287 0.062 0.000 0.909 188 K CB 0.700 33.238 32.500 0.063 0.000 1.123 188 K HN 0.426 nan 8.250 nan 0.000 0.473 189 M N 4.724 124.374 119.600 0.083 0.000 3.080 189 M HA 0.156 4.637 4.480 0.001 0.000 0.288 189 M C -2.241 174.185 176.300 0.210 0.000 1.224 189 M CA -1.504 53.860 55.300 0.106 0.000 0.787 189 M CB 1.243 33.871 32.600 0.046 0.000 1.368 189 M HN 0.095 nan 8.290 nan 0.000 0.511 190 P HA 0.015 nan 4.420 nan 0.000 0.275 190 P C -0.274 177.173 177.300 0.244 0.000 1.228 190 P CA -0.224 63.030 63.100 0.256 0.000 0.786 190 P CB 0.599 32.400 31.700 0.169 0.000 0.927 191 F N 2.299 122.324 119.950 0.125 0.000 2.579 191 F HA 0.156 4.684 4.527 0.001 0.000 0.397 191 F C 1.595 177.444 175.800 0.081 0.000 1.027 191 F CA 2.289 60.344 58.000 0.091 0.000 1.217 191 F CB -0.380 38.621 39.000 0.002 0.000 0.986 191 F HN 0.761 nan 8.300 nan 0.000 0.551 192 G N 3.415 111.783 108.800 -0.720 0.000 2.225 192 G HA2 -0.344 3.617 3.960 0.001 0.000 0.254 192 G HA3 -0.344 3.617 3.960 0.001 0.000 0.254 192 G C 0.186 175.079 174.900 -0.012 0.000 0.988 192 G CA 0.174 45.013 45.100 -0.434 0.000 0.625 192 G HN 0.859 nan 8.290 nan 0.000 0.527 193 E N 0.428 120.645 120.200 0.028 0.000 2.558 193 E HA 0.328 4.678 4.350 0.001 0.000 0.255 193 E C 0.444 177.097 176.600 0.089 0.000 0.968 193 E CA -0.399 56.047 56.400 0.076 0.000 0.939 193 E CB 0.341 30.085 29.700 0.073 0.000 0.921 193 E HN 0.599 nan 8.360 nan 0.000 0.477 194 L N 6.269 127.505 121.223 0.021 0.000 2.342 194 L HA 0.113 4.454 4.340 0.001 0.000 0.285 194 L C 0.484 177.275 176.870 -0.131 0.000 1.095 194 L CA 0.207 54.934 54.840 -0.189 0.000 0.843 194 L CB 0.472 42.404 42.059 -0.212 0.000 1.201 194 L HN 0.741 nan 8.230 nan 0.000 0.445 195 M N 4.899 124.420 119.600 -0.132 0.000 2.287 195 M HA 0.156 4.637 4.480 0.001 0.000 0.266 195 M C 0.119 176.484 176.300 0.107 0.000 1.079 195 M CA 0.949 56.261 55.300 0.020 0.000 1.146 195 M CB -0.614 32.013 32.600 0.045 0.000 1.374 195 M HN 0.568 nan 8.290 nan 0.000 0.435 196 F N -0.014 119.796 119.950 -0.234 0.000 2.641 196 F HA 0.505 5.033 4.527 0.001 0.000 0.308 196 F C -1.419 174.189 175.800 -0.320 0.000 1.105 196 F CA -1.110 56.776 58.000 -0.191 0.000 0.964 196 F CB 1.525 40.428 39.000 -0.161 0.000 1.294 196 F HN -0.000 nan 8.300 nan 0.000 0.442 197 E N 3.403 122.773 120.200 -1.383 0.000 2.263 197 E HA 0.435 4.786 4.350 0.001 0.000 0.268 197 E C -1.177 174.569 176.600 -1.425 0.000 0.884 197 E CA -0.785 54.888 56.400 -1.212 0.000 0.766 197 E CB 1.772 31.105 29.700 -0.612 0.000 1.196 197 E HN 0.763 nan 8.360 nan 0.000 0.416 198 S N 2.370 117.364 115.700 -1.176 0.000 2.576 198 S HA 0.123 4.594 4.470 0.001 0.000 0.272 198 S C 0.197 174.649 174.600 -0.247 0.000 1.352 198 S CA -0.437 57.442 58.200 -0.535 0.000 1.021 198 S CB 0.999 63.934 63.200 -0.441 0.000 0.887 198 S HN 0.464 nan 8.310 nan 0.000 0.542 199 S N 0.544 116.235 115.700 -0.014 0.000 2.475 199 S HA 0.619 5.089 4.470 0.001 0.000 0.249 199 S C -0.416 174.216 174.600 0.053 0.000 1.298 199 S CA -0.507 57.695 58.200 0.004 0.000 1.125 199 S CB -0.159 63.063 63.200 0.037 0.000 1.054 199 S HN 1.031 nan 8.310 nan 0.000 0.484 200 S N 1.388 117.107 115.700 0.032 0.000 2.580 200 S HA 0.593 5.064 4.470 0.001 0.000 0.281 200 S C -0.921 173.695 174.600 0.026 0.000 1.129 200 S CA -0.453 57.770 58.200 0.037 0.000 0.862 200 S CB 1.528 64.788 63.200 0.099 0.000 1.090 200 S HN 0.684 nan 8.310 nan 0.000 0.451 201 S N 2.339 118.012 115.700 -0.046 0.000 2.665 201 S HA 0.503 4.974 4.470 0.001 0.000 0.235 201 S C -0.784 173.492 174.600 -0.540 0.000 1.084 201 S CA 0.032 58.188 58.200 -0.073 0.000 1.151 201 S CB -1.236 61.949 63.200 -0.025 0.000 1.151 201 S HN 1.492 nan 8.310 nan 0.000 0.461 202 C N -0.676 118.274 119.300 -0.583 0.000 2.947 202 C HA 0.863 5.324 4.460 0.001 0.000 0.401 202 C C 0.137 174.873 174.990 -0.423 0.000 1.019 202 C CA -0.204 58.303 59.018 -0.852 0.000 1.230 202 C CB 0.311 27.761 27.740 -0.483 0.000 1.644 202 C HN 1.209 nan 8.230 nan 0.000 0.523 203 G N 3.285 111.844 108.800 -0.402 0.000 3.373 203 G HA2 0.088 4.048 3.960 0.001 0.000 0.685 203 G HA3 0.088 4.048 3.960 0.001 0.000 0.685 203 G C -0.603 174.416 174.900 0.198 0.000 1.166 203 G CA -0.497 44.543 45.100 -0.101 0.000 1.063 203 G HN 1.214 nan 8.290 nan 0.000 0.481 204 W N 1.915 123.368 121.300 0.254 0.000 2.223 204 W HA 0.352 5.013 4.660 0.002 0.000 0.334 204 W C 0.669 177.088 176.519 -0.167 0.000 1.334 204 W CA -0.557 56.761 57.345 -0.045 0.000 1.246 204 W CB 0.510 29.801 29.460 -0.282 0.000 1.184 204 W HN 0.445 nan 8.180 nan 0.000 0.563 205 V N 5.513 125.475 119.914 0.080 0.000 2.322 205 V HA -0.032 4.089 4.120 0.001 0.000 0.258 205 V C 1.422 177.541 176.094 0.043 0.000 1.074 205 V CA -0.309 62.043 62.300 0.086 0.000 0.909 205 V CB -0.235 31.616 31.823 0.047 0.000 1.090 205 V HN 0.568 nan 8.190 nan 0.000 0.486 206 H N 3.319 122.516 119.070 0.212 0.000 2.389 206 H HA 0.096 4.652 4.556 0.001 0.000 0.299 206 H C 1.210 176.596 175.328 0.096 0.000 1.081 206 H CA 1.202 57.341 56.048 0.152 0.000 1.345 206 H CB 0.611 30.477 29.762 0.174 0.000 1.393 206 H HN 0.657 nan 8.280 nan 0.000 0.520 207 G N 0.103 109.040 108.800 0.228 0.000 2.719 207 G HA2 0.484 4.444 3.960 0.001 0.000 0.298 207 G HA3 0.484 4.444 3.960 0.001 0.000 0.298 207 G C -1.009 173.984 174.900 0.155 0.000 1.411 207 G CA -0.253 44.938 45.100 0.150 0.000 0.991 207 G HN 0.194 nan 8.290 nan 0.000 0.509 208 V N -2.086 117.892 119.914 0.106 0.000 2.962 208 V HA 0.909 5.029 4.120 0.001 0.000 0.313 208 V C -0.613 175.529 176.094 0.080 0.000 1.099 208 V CA -1.239 61.119 62.300 0.096 0.000 0.971 208 V CB 1.368 33.184 31.823 -0.012 0.000 1.028 208 V HN 1.281 nan 8.190 nan 0.000 0.430 209 C N 3.290 122.643 119.300 0.088 0.000 2.931 209 C HA 0.696 5.156 4.460 0.001 0.000 0.370 209 C C -0.937 174.202 174.990 0.250 0.000 1.071 209 C CA -0.510 58.621 59.018 0.187 0.000 1.266 209 C CB 0.651 28.547 27.740 0.259 0.000 1.691 209 C HN 0.924 nan 8.230 nan 0.000 0.511 210 F N 3.751 123.828 119.950 0.212 0.000 2.379 210 F HA 0.504 5.032 4.527 0.001 0.000 0.332 210 F C 1.301 177.009 175.800 -0.154 0.000 1.096 210 F CA 0.119 58.156 58.000 0.062 0.000 1.105 210 F CB 1.706 40.715 39.000 0.015 0.000 1.189 210 F HN 0.754 nan 8.300 nan 0.000 0.515 211 S N 1.948 117.413 115.700 -0.392 0.000 2.624 211 S HA 0.400 4.871 4.470 0.001 0.000 0.263 211 S C 1.081 175.503 174.600 -0.296 0.000 1.287 211 S CA -0.377 57.289 58.200 -0.889 0.000 0.990 211 S CB 1.301 63.775 63.200 -1.211 0.000 0.950 211 S HN 0.828 nan 8.310 nan 0.000 0.561 212 A N 1.837 124.532 122.820 -0.208 0.000 1.927 212 A HA -0.222 4.099 4.320 0.001 0.000 0.220 212 A C 2.023 179.535 177.584 -0.122 0.000 1.185 212 A CA 2.091 54.071 52.037 -0.094 0.000 0.639 212 A CB -1.258 17.719 19.000 -0.039 0.000 0.820 212 A HN 0.995 nan 8.150 nan 0.000 0.451 213 N N -1.717 116.900 118.700 -0.139 0.000 2.353 213 N HA 0.214 4.954 4.740 0.001 0.000 0.185 213 N C 1.117 176.509 175.510 -0.196 0.000 1.098 213 N CA 1.406 54.383 53.050 -0.122 0.000 0.872 213 N CB -0.290 38.158 38.487 -0.064 0.000 0.970 213 N HN 0.934 nan 8.380 nan 0.000 0.467 214 G N 0.060 108.707 108.800 -0.255 0.000 2.179 214 G HA2 -0.357 3.604 3.960 0.001 0.000 0.260 214 G HA3 -0.357 3.604 3.960 0.001 0.000 0.260 214 G C 0.938 175.974 174.900 0.226 0.000 0.977 214 G CA 0.808 45.707 45.100 -0.335 0.000 0.641 214 G HN 0.714 nan 8.290 nan 0.000 0.533 215 S N -0.825 114.948 115.700 0.123 0.000 2.522 215 S HA 0.353 4.823 4.470 0.001 0.000 0.227 215 S C 0.960 175.651 174.600 0.152 0.000 0.986 215 S CA 0.687 58.933 58.200 0.078 0.000 0.929 215 S CB 0.356 63.520 63.200 -0.060 0.000 0.769 215 S HN 0.664 nan 8.310 nan 0.000 0.529 216 R N -0.023 120.614 120.500 0.227 0.000 2.686 216 R HA 0.744 5.085 4.340 0.001 0.000 0.286 216 R C -1.851 174.640 176.300 0.318 0.000 0.969 216 R CA -0.590 55.647 56.100 0.229 0.000 0.898 216 R CB 2.419 32.739 30.300 0.032 0.000 1.183 216 R HN 0.131 nan 8.270 nan 0.000 0.456 217 V N 1.575 121.694 119.914 0.343 0.000 2.709 217 V HA 0.859 4.980 4.120 0.001 0.000 0.308 217 V C -1.191 175.091 176.094 0.314 0.000 1.062 217 V CA -0.389 62.005 62.300 0.156 0.000 0.901 217 V CB 1.777 33.392 31.823 -0.346 0.000 1.003 217 V HN 0.944 nan 8.190 nan 0.000 0.425 218 A N 5.805 128.821 122.820 0.326 0.000 2.413 218 A HA 1.054 5.375 4.320 0.001 0.000 0.307 218 A C -1.422 176.293 177.584 0.218 0.000 1.087 218 A CA -0.505 51.589 52.037 0.095 0.000 0.750 218 A CB 1.541 20.378 19.000 -0.271 0.000 1.296 218 A HN 1.743 nan 8.150 nan 0.000 0.423 219 W N 0.112 121.343 121.300 -0.114 0.000 3.213 219 W HA 0.616 5.276 4.660 0.001 0.000 0.318 219 W C -1.604 174.862 176.519 -0.088 0.000 1.248 219 W CA -1.039 56.257 57.345 -0.081 0.000 1.187 219 W CB 0.744 30.175 29.460 -0.049 0.000 1.403 219 W HN 0.861 nan 8.180 nan 0.000 0.556 220 V N 0.532 120.511 119.914 0.107 0.000 2.555 220 V HA 0.867 4.988 4.120 0.001 0.000 0.302 220 V C -0.380 175.842 176.094 0.214 0.000 1.038 220 V CA -0.674 61.644 62.300 0.030 0.000 0.887 220 V CB 0.982 32.812 31.823 0.012 0.000 0.991 220 V HN 0.697 nan 8.190 nan 0.000 0.434 221 S N 0.929 116.733 115.700 0.173 0.000 2.677 221 S HA 0.468 4.938 4.470 0.001 0.000 0.304 221 S C 0.441 175.196 174.600 0.259 0.000 1.108 221 S CA -0.378 57.965 58.200 0.238 0.000 0.944 221 S CB 1.484 64.805 63.200 0.202 0.000 1.127 221 S HN 1.009 nan 8.310 nan 0.000 0.511 222 H N 1.358 120.531 119.070 0.170 0.000 2.545 222 H HA -0.022 4.534 4.556 0.001 0.000 0.282 222 H C 0.909 176.227 175.328 -0.016 0.000 1.020 222 H CA 1.487 57.641 56.048 0.176 0.000 1.243 222 H CB 0.082 29.894 29.762 0.084 0.000 1.377 222 H HN 0.560 nan 8.280 nan 0.000 0.581 223 D N -0.939 119.443 120.400 -0.030 0.000 2.400 223 D HA -0.004 4.637 4.640 0.001 0.000 0.243 223 D C 0.079 176.320 176.300 -0.099 0.000 1.184 223 D CA 0.326 54.266 54.000 -0.100 0.000 0.853 223 D CB -0.599 40.135 40.800 -0.111 0.000 0.944 223 D HN 0.057 nan 8.370 nan 0.000 0.501 224 S N -0.814 114.825 115.700 -0.101 0.000 3.614 224 S HA -0.161 4.309 4.470 0.001 0.000 0.360 224 S C 0.238 174.781 174.600 -0.096 0.000 1.023 224 S CA 1.038 59.181 58.200 -0.096 0.000 1.114 224 S CB -1.925 61.211 63.200 -0.108 0.000 0.907 224 S HN 0.868 nan 8.310 nan 0.000 0.470 225 T N -2.679 111.811 114.554 -0.105 0.000 2.916 225 T HA 0.807 5.158 4.350 0.001 0.000 0.292 225 T C -0.426 174.113 174.700 -0.270 0.000 1.064 225 T CA -0.549 61.450 62.100 -0.169 0.000 1.011 225 T CB 2.246 71.025 68.868 -0.147 0.000 1.152 225 T HN 0.458 nan 8.240 nan 0.000 0.510 226 V N 0.471 120.131 119.914 -0.424 0.000 2.656 226 V HA 0.713 4.834 4.120 0.001 0.000 0.307 226 V C -1.073 174.627 176.094 -0.656 0.000 1.051 226 V CA -0.499 61.431 62.300 -0.615 0.000 0.893 226 V CB 0.827 32.059 31.823 -0.985 0.000 0.999 226 V HN 1.332 nan 8.190 nan 0.000 0.426 227 C N 5.794 124.540 119.300 -0.924 0.000 2.889 227 C HA 0.792 5.253 4.460 0.001 0.000 0.307 227 C C -0.568 173.795 174.990 -1.045 0.000 1.251 227 C CA -0.981 57.392 59.018 -1.075 0.000 1.593 227 C CB 1.495 28.255 27.740 -1.634 0.000 2.104 227 C HN 0.994 nan 8.230 nan 0.000 0.476 228 L N 1.755 122.560 121.223 -0.696 0.000 2.505 228 L HA 0.737 5.078 4.340 0.001 0.000 0.266 228 L C -0.605 176.158 176.870 -0.177 0.000 0.954 228 L CA -0.034 54.567 54.840 -0.399 0.000 0.852 228 L CB 1.326 43.114 42.059 -0.450 0.000 1.282 228 L HN 0.882 nan 8.230 nan 0.000 0.403 229 A N 2.968 125.836 122.820 0.081 0.000 2.292 229 A HA 0.527 4.848 4.320 0.001 0.000 0.319 229 A C -1.082 176.544 177.584 0.069 0.000 1.206 229 A CA -0.481 51.623 52.037 0.111 0.000 0.835 229 A CB 0.898 19.910 19.000 0.019 0.000 1.164 229 A HN 0.672 nan 8.150 nan 0.000 0.505 230 D N 2.847 123.233 120.400 -0.024 0.000 2.392 230 D HA 0.488 5.129 4.640 0.001 0.000 0.228 230 D C 0.948 177.085 176.300 -0.272 0.000 1.074 230 D CA 0.227 54.179 54.000 -0.080 0.000 0.838 230 D CB 1.721 42.548 40.800 0.044 0.000 1.067 230 D HN 0.466 nan 8.370 nan 0.000 0.511 231 A N 3.602 126.045 122.820 -0.628 0.000 2.119 231 A HA -0.097 4.224 4.320 0.001 0.000 0.217 231 A C 1.378 178.677 177.584 -0.474 0.000 1.153 231 A CA 0.759 52.211 52.037 -0.976 0.000 0.692 231 A CB 0.138 17.933 19.000 -2.008 0.000 0.799 231 A HN 0.453 nan 8.150 nan 0.000 0.458 232 D N -0.238 119.992 120.400 -0.284 0.000 2.349 232 D HA 0.060 4.700 4.640 0.001 0.000 0.224 232 D C 0.392 176.637 176.300 -0.091 0.000 1.029 232 D CA 0.694 54.602 54.000 -0.153 0.000 0.879 232 D CB 0.136 40.885 40.800 -0.084 0.000 0.906 232 D HN 0.448 nan 8.370 nan 0.000 0.528 233 K N 0.644 120.988 120.400 -0.092 0.000 3.123 233 K HA 0.118 4.438 4.320 0.001 0.000 0.209 233 K C -0.024 176.558 176.600 -0.031 0.000 1.132 233 K CA -0.446 55.822 56.287 -0.031 0.000 0.992 233 K CB 1.117 33.632 32.500 0.025 0.000 0.773 233 K HN -0.306 nan 8.250 nan 0.000 0.458 234 K N 0.578 120.940 120.400 -0.063 0.000 3.130 234 K HA -0.215 4.106 4.320 0.001 0.000 0.282 234 K C 0.051 176.652 176.600 0.002 0.000 1.145 234 K CA 1.036 57.306 56.287 -0.029 0.000 0.831 234 K CB -1.491 31.014 32.500 0.008 0.000 1.226 234 K HN 0.723 nan 8.250 nan 0.000 0.478 235 M N -3.315 116.247 119.600 -0.063 0.000 2.879 235 M HA -0.246 4.235 4.480 0.001 0.000 0.210 235 M C 0.295 176.660 176.300 0.108 0.000 0.550 235 M CA 1.165 56.464 55.300 -0.001 0.000 0.732 235 M CB -1.800 30.900 32.600 0.166 0.000 2.662 235 M HN 0.345 nan 8.290 nan 0.000 0.516 236 A N 0.668 123.535 122.820 0.078 0.000 2.498 236 A HA 0.512 4.832 4.320 0.001 0.000 0.239 236 A C 0.324 177.986 177.584 0.129 0.000 1.068 236 A CA -0.089 52.016 52.037 0.112 0.000 0.766 236 A CB 0.422 19.477 19.000 0.092 0.000 1.003 236 A HN 0.289 nan 8.150 nan 0.000 0.497 237 V N 2.146 122.155 119.914 0.157 0.000 2.398 237 V HA 0.564 4.685 4.120 0.001 0.000 0.286 237 V C 0.660 176.797 176.094 0.071 0.000 1.026 237 V CA -0.178 62.210 62.300 0.147 0.000 0.868 237 V CB 1.142 33.129 31.823 0.274 0.000 0.982 237 V HN 1.141 nan 8.190 nan 0.000 0.443 238 A N 3.852 126.674 122.820 0.004 0.000 2.309 238 A HA 0.805 5.125 4.320 0.001 0.000 0.298 238 A C 0.134 177.656 177.584 -0.104 0.000 1.165 238 A CA -0.287 51.757 52.037 0.011 0.000 0.821 238 A CB 0.724 19.788 19.000 0.107 0.000 1.102 238 A HN 0.746 nan 8.150 nan 0.000 0.500 239 T N 1.963 116.471 114.554 -0.076 0.000 2.886 239 T HA 0.559 4.910 4.350 0.001 0.000 0.292 239 T C -1.289 173.347 174.700 -0.108 0.000 1.012 239 T CA -0.216 61.804 62.100 -0.134 0.000 0.982 239 T CB 1.186 70.003 68.868 -0.084 0.000 1.018 239 T HN 0.606 nan 8.240 nan 0.000 0.451 240 L N 3.099 124.224 121.223 -0.163 0.000 2.441 240 L HA 0.815 5.156 4.340 0.001 0.000 0.270 240 L C -0.578 176.218 176.870 -0.124 0.000 0.973 240 L CA -0.527 54.249 54.840 -0.107 0.000 0.842 240 L CB 1.201 43.214 42.059 -0.078 0.000 1.239 240 L HN 0.778 nan 8.230 nan 0.000 0.406 241 A N 3.321 126.096 122.820 -0.077 0.000 2.328 241 A HA 0.680 5.000 4.320 0.001 0.000 0.284 241 A C 0.053 177.595 177.584 -0.069 0.000 1.160 241 A CA -0.091 51.898 52.037 -0.080 0.000 0.818 241 A CB 0.698 19.658 19.000 -0.067 0.000 1.087 241 A HN 0.764 nan 8.150 nan 0.000 0.504 242 S N 0.968 116.621 115.700 -0.078 0.000 2.672 242 S HA 0.290 4.761 4.470 0.001 0.000 0.276 242 S C 0.610 175.143 174.600 -0.111 0.000 1.207 242 S CA -0.352 57.791 58.200 -0.096 0.000 1.002 242 S CB 0.822 63.991 63.200 -0.051 0.000 0.998 242 S HN 0.686 nan 8.310 nan 0.000 0.542 243 E N 0.504 120.615 120.200 -0.149 0.000 2.474 243 E HA 0.113 4.464 4.350 0.001 0.000 0.195 243 E C 0.539 177.090 176.600 -0.083 0.000 1.039 243 E CA 0.145 56.480 56.400 -0.109 0.000 0.881 243 E CB 0.502 30.132 29.700 -0.116 0.000 0.970 243 E HN 0.803 nan 8.360 nan 0.000 0.486 244 T N -2.435 112.068 114.554 -0.086 0.000 2.819 244 T HA 0.458 4.808 4.350 0.001 0.000 0.271 244 T C 0.410 175.066 174.700 -0.072 0.000 0.986 244 T CA -0.874 61.192 62.100 -0.057 0.000 0.989 244 T CB 0.657 69.507 68.868 -0.029 0.000 1.396 244 T HN -0.127 nan 8.240 nan 0.000 0.597 245 L N 1.456 122.633 121.223 -0.076 0.000 2.473 245 L HA 0.329 4.670 4.340 0.001 0.000 0.268 245 L C -2.150 174.669 176.870 -0.086 0.000 1.215 245 L CA -2.045 52.743 54.840 -0.086 0.000 0.823 245 L CB -0.246 41.781 42.059 -0.054 0.000 1.099 245 L HN 0.486 nan 8.230 nan 0.000 0.483 246 P HA 0.028 nan 4.420 nan 0.000 0.264 246 P C -0.754 176.535 177.300 -0.019 0.000 1.183 246 P CA 0.202 63.247 63.100 -0.092 0.000 0.763 246 P CB 0.361 31.894 31.700 -0.278 0.000 0.807 247 L N 3.550 124.766 121.223 -0.012 0.000 2.350 247 L HA 0.244 4.584 4.340 0.001 0.000 0.275 247 L C 1.494 178.346 176.870 -0.031 0.000 1.099 247 L CA -0.230 54.592 54.840 -0.029 0.000 0.808 247 L CB 0.536 42.598 42.059 0.006 0.000 1.149 247 L HN 0.392 nan 8.230 nan 0.000 0.442 248 L N 2.134 123.290 121.223 -0.112 0.000 2.642 248 L HA 0.417 4.758 4.340 0.001 0.000 0.233 248 L C 0.506 177.376 176.870 -0.001 0.000 1.077 248 L CA 0.100 54.860 54.840 -0.132 0.000 0.879 248 L CB 0.400 42.285 42.059 -0.290 0.000 1.151 248 L HN 0.676 nan 8.230 nan 0.000 0.495 249 A N -0.029 122.785 122.820 -0.011 0.000 2.475 249 A HA 0.738 5.059 4.320 0.001 0.000 0.301 249 A C -1.484 176.102 177.584 0.003 0.000 1.059 249 A CA -0.421 51.626 52.037 0.017 0.000 0.710 249 A CB 2.570 21.579 19.000 0.016 0.000 1.288 249 A HN -0.170 nan 8.150 nan 0.000 0.408 250 V N 0.389 120.309 119.914 0.009 0.000 3.048 250 V HA 0.888 5.009 4.120 0.001 0.000 0.303 250 V C -0.972 175.112 176.094 -0.016 0.000 1.214 250 V CA 0.466 62.746 62.300 -0.033 0.000 0.984 250 V CB 2.318 34.102 31.823 -0.064 0.000 1.054 250 V HN 1.590 nan 8.190 nan 0.000 0.430 251 T N 4.782 119.298 114.554 -0.064 0.000 2.982 251 T HA 0.600 4.951 4.350 0.001 0.000 0.321 251 T C -1.319 173.370 174.700 -0.018 0.000 1.229 251 T CA -0.246 61.864 62.100 0.016 0.000 1.044 251 T CB 0.912 69.800 68.868 0.033 0.000 1.184 251 T HN 0.474 nan 8.240 nan 0.000 0.477 252 F N 3.953 123.914 119.950 0.019 0.000 2.418 252 F HA 0.379 4.907 4.527 0.001 0.000 0.341 252 F C 1.689 177.500 175.800 0.017 0.000 1.120 252 F CA -0.261 57.754 58.000 0.025 0.000 1.232 252 F CB 0.816 39.849 39.000 0.055 0.000 1.175 252 F HN 0.565 nan 8.300 nan 0.000 0.569 253 I N -1.444 119.243 120.570 0.195 0.000 4.227 253 I HA 0.313 4.484 4.170 0.001 0.000 0.334 253 I C 0.117 176.327 176.117 0.155 0.000 1.341 253 I CA 0.052 61.433 61.300 0.135 0.000 1.123 253 I CB 0.248 38.286 38.000 0.063 0.000 1.097 253 I HN 0.542 nan 8.210 nan 0.000 0.399 254 T N -3.595 111.081 114.554 0.204 0.000 2.711 254 T HA 0.308 4.659 4.350 0.001 0.000 0.302 254 T C 0.302 175.147 174.700 0.240 0.000 1.373 254 T CA -0.516 61.686 62.100 0.169 0.000 1.000 254 T CB 1.755 70.703 68.868 0.133 0.000 1.483 254 T HN -0.076 nan 8.240 nan 0.000 0.499 255 E N 0.462 120.758 120.200 0.161 0.000 2.268 255 E HA 0.040 4.390 4.350 0.001 0.000 0.195 255 E C 1.185 177.972 176.600 0.312 0.000 0.995 255 E CA 0.975 57.462 56.400 0.145 0.000 0.836 255 E CB -0.103 29.640 29.700 0.073 0.000 0.763 255 E HN 0.599 nan 8.360 nan 0.000 0.491 256 S N -0.515 115.366 115.700 0.303 0.000 2.730 256 S HA 0.212 4.683 4.470 0.001 0.000 0.244 256 S C 0.028 174.781 174.600 0.256 0.000 1.022 256 S CA -0.288 58.112 58.200 0.334 0.000 1.014 256 S CB 0.985 64.323 63.200 0.229 0.000 0.963 256 S HN -0.115 nan 8.310 nan 0.000 0.540 257 S N 1.609 117.446 115.700 0.227 0.000 2.521 257 S HA 0.702 5.173 4.470 0.001 0.000 0.295 257 S C -0.916 173.682 174.600 -0.003 0.000 1.098 257 S CA -0.581 57.680 58.200 0.102 0.000 0.999 257 S CB 1.386 64.635 63.200 0.081 0.000 1.034 257 S HN 0.245 nan 8.310 nan 0.000 0.483 258 L N 2.419 123.595 121.223 -0.080 0.000 2.362 258 L HA 0.760 5.101 4.340 0.001 0.000 0.271 258 L C -1.056 175.767 176.870 -0.080 0.000 1.002 258 L CA -0.976 53.755 54.840 -0.182 0.000 0.818 258 L CB 1.947 43.830 42.059 -0.293 0.000 1.298 258 L HN 0.306 nan 8.230 nan 0.000 0.420 259 V N 1.625 121.438 119.914 -0.167 0.000 2.487 259 V HA 0.873 4.993 4.120 0.001 0.000 0.298 259 V C -0.234 175.756 176.094 -0.173 0.000 1.028 259 V CA -0.370 61.785 62.300 -0.242 0.000 0.860 259 V CB 1.633 33.095 31.823 -0.602 0.000 0.991 259 V HN 0.891 nan 8.190 nan 0.000 0.427 260 A N 3.687 126.478 122.820 -0.049 0.000 2.515 260 A HA 1.065 5.386 4.320 0.001 0.000 0.296 260 A C -0.635 176.945 177.584 -0.007 0.000 1.094 260 A CA -0.181 51.856 52.037 0.000 0.000 0.718 260 A CB 2.139 21.207 19.000 0.113 0.000 1.307 260 A HN 1.612 nan 8.150 nan 0.000 0.408 261 A N -0.488 122.313 122.820 -0.031 0.000 2.587 261 A HA 0.988 5.308 4.320 0.001 0.000 0.293 261 A C 0.020 177.539 177.584 -0.109 0.000 1.087 261 A CA 0.097 52.095 52.037 -0.065 0.000 0.692 261 A CB 1.343 20.311 19.000 -0.054 0.000 1.291 261 A HN 2.495 nan 8.150 nan 0.000 0.407 262 G N -0.873 107.821 108.800 -0.178 0.000 2.696 262 G HA2 0.365 4.326 3.960 0.001 0.000 0.151 262 G HA3 0.365 4.326 3.960 0.001 0.000 0.151 262 G C 0.112 174.832 174.900 -0.301 0.000 1.197 262 G CA -0.090 44.860 45.100 -0.251 0.000 1.053 262 G HN 0.657 nan 8.290 nan 0.000 0.546 263 H N 0.792 119.769 119.070 -0.155 0.000 2.545 263 H HA 0.020 4.577 4.556 0.001 0.000 0.282 263 H C 1.143 176.369 175.328 -0.170 0.000 1.020 263 H CA 1.235 57.206 56.048 -0.128 0.000 1.243 263 H CB 0.414 30.119 29.762 -0.094 0.000 1.377 263 H HN 0.274 nan 8.280 nan 0.000 0.581 264 D N -0.316 119.945 120.400 -0.231 0.000 2.347 264 D HA -0.012 4.629 4.640 0.001 0.000 0.213 264 D C 1.145 177.174 176.300 -0.451 0.000 0.985 264 D CA 0.320 54.046 54.000 -0.456 0.000 0.879 264 D CB 0.155 40.350 40.800 -1.009 0.000 0.919 264 D HN 0.319 nan 8.370 nan 0.000 0.526 265 C N -0.402 118.736 119.300 -0.269 0.000 4.593 265 C HA -0.225 4.236 4.460 0.001 0.000 0.263 265 C C 0.055 175.128 174.990 0.139 0.000 1.378 265 C CA 0.053 59.054 59.018 -0.028 0.000 1.666 265 C CB -3.074 24.734 27.740 0.113 0.000 1.603 265 C HN 0.414 nan 8.230 nan 0.000 0.704 266 F N -1.206 118.810 119.950 0.110 0.000 2.578 266 F HA 0.844 5.371 4.527 0.001 0.000 0.311 266 F C -2.675 173.116 175.800 -0.014 0.000 1.094 266 F CA -3.495 54.565 58.000 0.100 0.000 0.923 266 F CB 0.366 39.427 39.000 0.102 0.000 1.230 266 F HN -0.162 nan 8.300 nan 0.000 0.450 267 P HA 0.336 nan 4.420 nan 0.000 0.271 267 P C -0.793 176.541 177.300 0.058 0.000 1.216 267 P CA -0.115 62.951 63.100 -0.057 0.000 0.776 267 P CB 1.917 33.373 31.700 -0.406 0.000 0.881 268 V N 0.745 120.668 119.914 0.015 0.000 3.126 268 V HA 0.696 4.817 4.120 0.001 0.000 0.314 268 V C -0.762 175.185 176.094 -0.245 0.000 1.138 268 V CA -1.247 61.020 62.300 -0.054 0.000 1.034 268 V CB 1.881 33.770 31.823 0.110 0.000 1.075 268 V HN 0.405 nan 8.190 nan 0.000 0.442 269 L N 1.534 122.468 121.223 -0.481 0.000 2.346 269 L HA 0.861 5.201 4.340 0.001 0.000 0.274 269 L C -1.386 175.084 176.870 -0.666 0.000 1.007 269 L CA -0.365 54.214 54.840 -0.434 0.000 0.818 269 L CB 1.541 43.405 42.059 -0.325 0.000 1.284 269 L HN 0.692 nan 8.230 nan 0.000 0.424 270 F N 1.665 121.557 119.950 -0.095 0.000 2.569 270 F HA 0.666 5.194 4.527 0.001 0.000 0.312 270 F C -0.044 175.727 175.800 -0.049 0.000 1.109 270 F CA -0.507 57.463 58.000 -0.049 0.000 0.919 270 F CB 2.572 41.542 39.000 -0.050 0.000 1.211 270 F HN 0.571 nan 8.300 nan 0.000 0.446 271 T N -0.625 114.035 114.554 0.177 0.000 2.863 271 T HA 0.509 4.859 4.350 0.001 0.000 0.285 271 T C -1.576 173.247 174.700 0.205 0.000 1.009 271 T CA -0.750 61.433 62.100 0.139 0.000 0.989 271 T CB 1.756 70.664 68.868 0.067 0.000 1.004 271 T HN 0.461 nan 8.240 nan 0.000 0.455 272 Y N 2.073 122.407 120.300 0.057 0.000 2.331 272 Y HA 0.453 5.004 4.550 0.001 0.000 0.338 272 Y C -0.480 175.450 175.900 0.049 0.000 0.992 272 Y CA -1.470 56.662 58.100 0.053 0.000 1.121 272 Y CB 1.416 39.922 38.460 0.077 0.000 1.184 272 Y HN 0.815 nan 8.280 nan 0.000 0.469 273 D N 4.194 124.346 120.400 -0.413 0.000 2.456 273 D HA 0.049 4.690 4.640 0.001 0.000 0.219 273 D C 0.857 176.703 176.300 -0.756 0.000 1.126 273 D CA 0.239 53.991 54.000 -0.413 0.000 0.890 273 D CB 1.426 42.108 40.800 -0.197 0.000 1.025 273 D HN 0.774 nan 8.370 nan 0.000 0.511 274 S N 3.036 118.291 115.700 -0.742 0.000 2.387 274 S HA -0.239 4.231 4.470 0.001 0.000 0.230 274 S C 1.869 176.303 174.600 -0.277 0.000 1.035 274 S CA 1.740 59.603 58.200 -0.562 0.000 1.014 274 S CB 0.081 63.166 63.200 -0.192 0.000 0.836 274 S HN 0.589 nan 8.310 nan 0.000 0.466 275 A N 1.031 123.731 122.820 -0.200 0.000 1.855 275 A HA 0.314 4.634 4.320 0.001 0.000 0.215 275 A C 2.380 179.907 177.584 -0.096 0.000 1.191 275 A CA 1.680 53.651 52.037 -0.111 0.000 0.613 275 A CB -1.256 17.695 19.000 -0.081 0.000 0.829 275 A HN 0.826 nan 8.150 nan 0.000 0.442 276 A N -1.568 121.183 122.820 -0.115 0.000 2.208 276 A HA 0.415 4.736 4.320 0.001 0.000 0.209 276 A C 1.680 179.229 177.584 -0.058 0.000 1.161 276 A CA 1.116 53.111 52.037 -0.071 0.000 0.782 276 A CB -1.050 17.916 19.000 -0.057 0.000 0.816 276 A HN 1.953 nan 8.150 nan 0.000 0.477 277 G N -0.222 108.505 108.800 -0.120 0.000 2.338 277 G HA2 -0.281 3.679 3.960 0.001 0.000 0.296 277 G HA3 -0.281 3.679 3.960 0.001 0.000 0.296 277 G C -0.044 174.917 174.900 0.101 0.000 1.040 277 G CA 0.943 46.047 45.100 0.007 0.000 1.004 277 G HN 0.856 nan 8.290 nan 0.000 0.509 278 K N -0.429 119.983 120.400 0.021 0.000 2.468 278 K HA 0.704 5.025 4.320 0.001 0.000 0.252 278 K C -0.071 176.621 176.600 0.153 0.000 0.932 278 K CA -1.144 55.197 56.287 0.091 0.000 0.794 278 K CB 1.224 33.743 32.500 0.031 0.000 1.241 278 K HN 0.116 nan 8.250 nan 0.000 0.428 279 L N 2.335 123.663 121.223 0.174 0.000 2.325 279 L HA 0.452 4.793 4.340 0.001 0.000 0.279 279 L C -0.363 176.604 176.870 0.163 0.000 1.054 279 L CA -0.454 54.495 54.840 0.182 0.000 0.804 279 L CB 1.937 44.041 42.059 0.075 0.000 1.200 279 L HN 0.671 nan 8.230 nan 0.000 0.436 280 S N 1.409 117.233 115.700 0.208 0.000 2.570 280 S HA 0.475 4.946 4.470 0.001 0.000 0.286 280 S C -0.962 173.833 174.600 0.325 0.000 1.099 280 S CA -0.510 57.819 58.200 0.215 0.000 0.913 280 S CB 1.787 65.058 63.200 0.119 0.000 1.085 280 S HN 0.329 nan 8.310 nan 0.000 0.480 281 F N 2.331 122.347 119.950 0.110 0.000 2.445 281 F HA 0.527 5.055 4.527 0.001 0.000 0.359 281 F C 1.135 176.854 175.800 -0.135 0.000 1.101 281 F CA -0.838 57.127 58.000 -0.059 0.000 1.177 281 F CB 0.506 39.482 39.000 -0.039 0.000 1.110 281 F HN 0.667 nan 8.300 nan 0.000 0.522 282 G N 3.172 111.560 108.800 -0.687 0.000 2.939 282 G HA2 0.424 4.385 3.960 0.001 0.000 0.210 282 G HA3 0.424 4.385 3.960 0.001 0.000 0.210 282 G C 0.540 174.963 174.900 -0.796 0.000 1.160 282 G CA 0.328 45.090 45.100 -0.563 0.000 0.770 282 G HN 1.380 nan 8.290 nan 0.000 0.543 283 G N -0.750 107.079 108.800 -1.618 0.000 2.541 283 G HA2 -0.085 3.876 3.960 0.001 0.000 0.686 283 G HA3 -0.085 3.876 3.960 0.001 0.000 0.686 283 G C -0.683 173.795 174.900 -0.704 0.000 1.286 283 G CA -0.877 43.509 45.100 -1.190 0.000 0.894 283 G HN 0.354 nan 8.290 nan 0.000 0.575 284 R N 0.040 120.346 120.500 -0.325 0.000 2.347 284 R HA 0.399 4.740 4.340 0.001 0.000 0.304 284 R C 1.302 177.496 176.300 -0.176 0.000 1.072 284 R CA -0.314 55.670 56.100 -0.193 0.000 0.980 284 R CB 0.351 30.485 30.300 -0.276 0.000 0.986 284 R HN 0.482 nan 8.270 nan 0.000 0.448 285 L N 1.546 122.694 121.223 -0.125 0.000 2.168 285 L HA 0.028 4.368 4.340 0.001 0.000 0.203 285 L C 0.746 177.624 176.870 0.014 0.000 1.078 285 L CA 0.402 55.201 54.840 -0.067 0.000 0.780 285 L CB -0.178 41.836 42.059 -0.075 0.000 0.939 285 L HN 0.543 nan 8.230 nan 0.000 0.451 286 D N 1.720 122.121 120.400 0.002 0.000 2.383 286 D HA 0.170 4.811 4.640 0.001 0.000 0.245 286 D C -0.184 176.149 176.300 0.055 0.000 1.263 286 D CA -0.123 54.003 54.000 0.210 0.000 0.936 286 D CB 0.499 41.501 40.800 0.336 0.000 1.053 286 D HN -0.047 nan 8.370 nan 0.000 0.507 287 V N 3.584 123.541 119.914 0.072 0.000 2.461 287 V HA 0.556 4.677 4.120 0.001 0.000 0.275 287 V C -1.445 174.657 176.094 0.013 0.000 1.047 287 V CA -1.298 61.002 62.300 0.002 0.000 0.955 287 V CB 0.432 32.256 31.823 0.002 0.000 0.988 287 V HN 0.436 nan 8.190 nan 0.000 0.471 320 G N 0.685 109.496 108.800 0.018 0.000 2.533 320 G HA2 0.605 4.566 3.960 0.001 0.000 0.310 320 G HA3 0.605 4.566 3.960 0.001 0.000 0.310 320 G C -1.118 173.799 174.900 0.029 0.000 1.266 320 G CA -0.178 44.932 45.100 0.017 0.000 0.967 320 G HN 0.558 nan 8.290 nan 0.000 0.493 321 L N 2.670 123.910 121.223 0.028 0.000 2.410 321 L HA 0.337 4.678 4.340 0.001 0.000 0.270 321 L C 0.324 177.222 176.870 0.046 0.000 0.983 321 L CA -1.053 53.819 54.840 0.052 0.000 0.822 321 L CB 2.662 44.761 42.059 0.066 0.000 1.285 321 L HN 0.674 nan 8.230 nan 0.000 0.409 322 D N 0.013 120.452 120.400 0.065 0.000 2.363 322 D HA -0.048 4.593 4.640 0.001 0.000 0.226 322 D C 0.544 176.889 176.300 0.075 0.000 1.020 322 D CA 0.054 54.082 54.000 0.047 0.000 0.892 322 D CB 0.229 41.049 40.800 0.033 0.000 0.900 322 D HN 0.429 nan 8.370 nan 0.000 0.531 323 S N -0.422 115.357 115.700 0.133 0.000 2.646 323 S HA 0.250 4.721 4.470 0.001 0.000 0.276 323 S C 1.009 175.680 174.600 0.119 0.000 1.222 323 S CA -0.883 57.443 58.200 0.209 0.000 1.014 323 S CB 1.991 65.395 63.200 0.341 0.000 0.991 323 S HN -0.014 nan 8.310 nan 0.000 0.533 324 L N 1.155 122.477 121.223 0.164 0.000 2.027 324 L HA 0.063 4.404 4.340 0.001 0.000 0.206 324 L C 1.086 177.845 176.870 -0.186 0.000 1.074 324 L CA 1.741 56.557 54.840 -0.040 0.000 0.745 324 L CB -0.818 41.281 42.059 0.067 0.000 0.898 324 L HN 0.721 nan 8.230 nan 0.000 0.433 325 H N 0.243 119.423 119.070 0.184 0.000 2.562 325 H HA 0.160 4.716 4.556 0.001 0.000 0.352 325 H C 0.434 175.821 175.328 0.099 0.000 1.125 325 H CA -0.156 56.021 56.048 0.215 0.000 1.379 325 H CB 1.156 31.096 29.762 0.296 0.000 1.464 325 H HN -0.028 nan 8.280 nan 0.000 0.563 326 K N 1.776 122.294 120.400 0.197 0.000 2.372 326 K HA 0.145 4.465 4.320 0.001 0.000 0.200 326 K C 0.163 176.839 176.600 0.128 0.000 1.022 326 K CA -0.077 56.279 56.287 0.115 0.000 1.125 326 K CB 0.262 32.792 32.500 0.049 0.000 0.855 326 K HN 0.499 nan 8.250 nan 0.000 0.524 327 N N -0.597 118.201 118.700 0.162 0.000 2.927 327 N HA 0.125 4.866 4.740 0.001 0.000 0.248 327 N C -1.307 174.244 175.510 0.068 0.000 1.443 327 N CA -0.343 52.774 53.050 0.110 0.000 0.870 327 N CB 1.535 40.082 38.487 0.100 0.000 1.444 327 N HN -0.244 nan 8.380 nan 0.000 0.519 328 S N 0.202 115.913 115.700 0.020 0.000 2.702 328 S HA 0.016 4.487 4.470 0.001 0.000 0.314 328 S C 0.258 174.756 174.600 -0.169 0.000 1.244 328 S CA -0.237 57.894 58.200 -0.114 0.000 1.058 328 S CB -0.009 63.049 63.200 -0.236 0.000 0.783 328 S HN 0.282 nan 8.310 nan 0.000 0.503 329 V N 4.081 123.863 119.914 -0.220 0.000 2.432 329 V HA 0.194 4.314 4.120 0.001 0.000 0.271 329 V C 1.115 177.095 176.094 -0.191 0.000 1.046 329 V CA 0.183 62.339 62.300 -0.240 0.000 0.945 329 V CB 1.178 32.870 31.823 -0.218 0.000 0.992 329 V HN 1.098 nan 8.190 nan 0.000 0.471 330 S N 2.925 118.550 115.700 -0.125 0.000 2.540 330 S HA 0.285 4.756 4.470 0.001 0.000 0.222 330 S C 0.213 174.802 174.600 -0.018 0.000 1.008 330 S CA -0.293 57.849 58.200 -0.096 0.000 0.939 330 S CB 0.314 63.463 63.200 -0.086 0.000 0.865 330 S HN 0.720 nan 8.310 nan 0.000 0.499 331 Q N 0.138 119.964 119.800 0.044 0.000 2.353 331 Q HA 0.686 5.027 4.340 0.001 0.000 0.275 331 Q C -2.258 173.886 176.000 0.240 0.000 1.029 331 Q CA -0.744 55.127 55.803 0.114 0.000 0.848 331 Q CB 2.313 31.107 28.738 0.093 0.000 1.390 331 Q HN 0.482 nan 8.270 nan 0.000 0.401 332 I N 2.043 122.749 120.570 0.226 0.000 2.607 332 I HA 0.593 4.764 4.170 0.001 0.000 0.290 332 I C -1.681 174.608 176.117 0.287 0.000 1.129 332 I CA -0.300 61.172 61.300 0.285 0.000 1.042 332 I CB 2.062 40.139 38.000 0.128 0.000 1.242 332 I HN 0.765 nan 8.210 nan 0.000 0.421 333 S N 5.697 121.636 115.700 0.398 0.000 2.541 333 S HA 0.593 5.064 4.470 0.001 0.000 0.280 333 S C -0.902 173.865 174.600 0.279 0.000 1.112 333 S CA -0.800 57.604 58.200 0.339 0.000 0.925 333 S CB 1.789 65.272 63.200 0.472 0.000 1.067 333 S HN 0.397 nan 8.310 nan 0.000 0.479 334 V N 3.789 123.827 119.914 0.206 0.000 2.521 334 V HA 0.131 4.252 4.120 0.001 0.000 0.286 334 V C 0.999 177.139 176.094 0.076 0.000 1.034 334 V CA 0.002 62.406 62.300 0.174 0.000 1.045 334 V CB 0.322 32.234 31.823 0.148 0.000 0.974 334 V HN 0.939 nan 8.190 nan 0.000 0.480 335 L N 3.729 124.961 121.223 0.014 0.000 2.221 335 L HA 0.166 4.507 4.340 0.001 0.000 0.202 335 L C 0.853 177.669 176.870 -0.091 0.000 1.074 335 L CA 0.730 55.471 54.840 -0.166 0.000 0.795 335 L CB 0.273 42.153 42.059 -0.298 0.000 0.960 335 L HN 0.820 nan 8.230 nan 0.000 0.458 336 S N -2.172 113.517 115.700 -0.017 0.000 2.541 336 S HA 0.624 5.095 4.470 0.001 0.000 0.271 336 S C 0.215 174.838 174.600 0.038 0.000 1.133 336 S CA -0.098 58.102 58.200 -0.000 0.000 0.876 336 S CB 1.995 65.183 63.200 -0.020 0.000 1.105 336 S HN 0.373 nan 8.310 nan 0.000 0.470 337 G N 0.590 109.412 108.800 0.037 0.000 2.175 337 G HA2 0.280 4.241 3.960 0.001 0.000 0.244 337 G HA3 0.280 4.241 3.960 0.001 0.000 0.244 337 G C 1.452 176.388 174.900 0.061 0.000 0.982 337 G CA 0.481 45.611 45.100 0.049 0.000 0.641 337 G HN 2.533 nan 8.290 nan 0.000 0.527 338 G N -0.247 108.592 108.800 0.064 0.000 2.682 338 G HA2 -0.239 3.722 3.960 0.001 0.000 0.256 338 G HA3 -0.239 3.722 3.960 0.001 0.000 0.256 338 G C 0.626 175.583 174.900 0.095 0.000 1.333 338 G CA 0.785 45.930 45.100 0.075 0.000 0.904 338 G HN 1.000 nan 8.290 nan 0.000 0.569 339 K N 0.332 120.791 120.400 0.098 0.000 2.426 339 K HA 0.348 4.669 4.320 0.001 0.000 0.193 339 K C 2.559 179.224 176.600 0.107 0.000 1.028 339 K CA 0.879 57.240 56.287 0.123 0.000 1.047 339 K CB 0.121 32.702 32.500 0.136 0.000 0.821 339 K HN 0.597 nan 8.250 nan 0.000 0.513 340 A N 1.184 124.049 122.820 0.075 0.000 2.030 340 A HA -0.001 4.320 4.320 0.001 0.000 0.215 340 A C 1.229 178.857 177.584 0.073 0.000 1.164 340 A CA 0.983 53.057 52.037 0.062 0.000 0.697 340 A CB 0.248 19.271 19.000 0.039 0.000 0.827 340 A HN 0.055 nan 8.150 nan 0.000 0.457 341 K N -0.486 119.960 120.400 0.076 0.000 3.429 341 K HA 0.160 4.481 4.320 0.001 0.000 0.166 341 K C -0.976 175.675 176.600 0.085 0.000 1.079 341 K CA -0.394 55.938 56.287 0.075 0.000 0.750 341 K CB -0.594 31.939 32.500 0.056 0.000 0.883 341 K HN 0.202 nan 8.250 nan 0.000 0.549 342 C N 1.760 121.125 119.300 0.109 0.000 2.596 342 C HA 0.246 4.707 4.460 0.001 0.000 0.414 342 C C 1.625 176.698 174.990 0.138 0.000 1.396 342 C CA 0.969 60.068 59.018 0.134 0.000 1.698 342 C CB -0.652 27.194 27.740 0.176 0.000 2.572 342 C HN 0.823 nan 8.230 nan 0.000 0.604 343 S N 3.289 119.058 115.700 0.115 0.000 2.520 343 S HA 0.230 4.701 4.470 0.001 0.000 0.219 343 S C 0.098 174.750 174.600 0.087 0.000 1.028 343 S CA -0.051 58.204 58.200 0.091 0.000 0.921 343 S CB 0.003 63.234 63.200 0.051 0.000 0.844 343 S HN 0.919 nan 8.310 nan 0.000 0.495 344 Q N -0.180 119.683 119.800 0.105 0.000 2.320 344 Q HA 0.581 4.922 4.340 0.001 0.000 0.272 344 Q C -2.032 174.060 176.000 0.153 0.000 1.023 344 Q CA -0.916 54.914 55.803 0.046 0.000 0.855 344 Q CB 1.899 30.618 28.738 -0.032 0.000 1.367 344 Q HN 0.462 nan 8.270 nan 0.000 0.406 345 F N -0.398 119.627 119.950 0.125 0.000 2.629 345 F HA 0.865 5.393 4.527 0.001 0.000 0.316 345 F C -1.294 174.651 175.800 0.241 0.000 1.081 345 F CA -1.270 56.812 58.000 0.137 0.000 0.954 345 F CB 1.087 40.172 39.000 0.142 0.000 1.337 345 F HN 0.566 nan 8.300 nan 0.000 0.474 346 C N 1.964 121.569 119.300 0.509 0.000 2.507 346 C HA 0.930 5.391 4.460 0.001 0.000 0.319 346 C C -0.517 174.818 174.990 0.574 0.000 1.208 346 C CA 0.355 59.648 59.018 0.458 0.000 1.619 346 C CB 0.940 28.849 27.740 0.282 0.000 2.230 346 C HN 1.190 nan 8.230 nan 0.000 0.492 347 T N 1.993 116.900 114.554 0.588 0.000 2.876 347 T HA 0.826 5.177 4.350 0.001 0.000 0.289 347 T C -0.504 174.425 174.700 0.383 0.000 1.014 347 T CA -0.310 62.099 62.100 0.516 0.000 0.986 347 T CB 1.544 70.796 68.868 0.640 0.000 1.021 347 T HN 1.037 nan 8.240 nan 0.000 0.458 348 T N -0.515 114.183 114.554 0.240 0.000 2.900 348 T HA 0.888 5.239 4.350 0.001 0.000 0.295 348 T C 0.073 174.789 174.700 0.026 0.000 1.044 348 T CA -0.639 61.565 62.100 0.174 0.000 0.995 348 T CB 1.800 70.788 68.868 0.201 0.000 1.072 348 T HN 1.220 nan 8.240 nan 0.000 0.473 349 G N 0.340 109.145 108.800 0.009 0.000 2.827 349 G HA2 0.503 4.464 3.960 0.001 0.000 0.296 349 G HA3 0.503 4.464 3.960 0.001 0.000 0.296 349 G C 0.450 175.367 174.900 0.028 0.000 1.362 349 G CA -1.077 43.994 45.100 -0.048 0.000 0.809 349 G HN 0.713 nan 8.290 nan 0.000 0.522 350 M N 0.770 120.377 119.600 0.012 0.000 2.460 350 M HA 0.008 4.489 4.480 0.001 0.000 0.263 350 M C 1.720 178.063 176.300 0.073 0.000 1.071 350 M CA 1.314 56.635 55.300 0.035 0.000 1.096 350 M CB -0.171 32.445 32.600 0.027 0.000 1.408 350 M HN 0.648 nan 8.290 nan 0.000 0.463 351 D N -0.332 120.141 120.400 0.122 0.000 2.349 351 D HA 0.015 4.656 4.640 0.001 0.000 0.224 351 D C 1.325 177.719 176.300 0.157 0.000 1.029 351 D CA 0.998 55.092 54.000 0.157 0.000 0.879 351 D CB -0.342 40.599 40.800 0.235 0.000 0.906 351 D HN 0.441 nan 8.370 nan 0.000 0.528 352 G N -0.497 108.381 108.800 0.129 0.000 2.159 352 G HA2 -0.154 3.807 3.960 0.001 0.000 0.256 352 G HA3 -0.154 3.807 3.960 0.001 0.000 0.256 352 G C 0.544 175.491 174.900 0.077 0.000 0.977 352 G CA 0.113 45.267 45.100 0.090 0.000 0.652 352 G HN 0.806 nan 8.290 nan 0.000 0.531 353 G N -0.981 107.907 108.800 0.146 0.000 2.437 353 G HA2 0.689 4.650 3.960 0.001 0.000 0.319 353 G HA3 0.689 4.650 3.960 0.001 0.000 0.319 353 G C -0.311 174.595 174.900 0.010 0.000 1.158 353 G CA -0.290 44.738 45.100 -0.119 0.000 0.899 353 G HN 0.535 nan 8.290 nan 0.000 0.502 354 M N 1.392 120.828 119.600 -0.274 0.000 2.204 354 M HA 0.497 4.978 4.480 0.001 0.000 0.293 354 M C -1.167 175.047 176.300 -0.144 0.000 0.994 354 M CA -0.517 54.775 55.300 -0.013 0.000 0.925 354 M CB 1.600 34.249 32.600 0.082 0.000 1.577 354 M HN 0.357 nan 8.290 nan 0.000 0.439 355 S N 5.576 121.320 115.700 0.074 0.000 2.513 355 S HA 0.727 5.198 4.470 0.001 0.000 0.299 355 S C -0.456 174.086 174.600 -0.097 0.000 1.087 355 S CA -0.644 57.492 58.200 -0.108 0.000 1.012 355 S CB 1.793 64.917 63.200 -0.126 0.000 1.044 355 S HN 0.701 nan 8.310 nan 0.000 0.485 356 I N 2.315 122.700 120.570 -0.309 0.000 2.354 356 I HA 0.409 4.580 4.170 0.001 0.000 0.292 356 I C -1.306 174.487 176.117 -0.540 0.000 0.989 356 I CA -0.519 60.642 61.300 -0.231 0.000 1.188 356 I CB 1.206 39.149 38.000 -0.095 0.000 1.342 356 I HN 0.585 nan 8.210 nan 0.000 0.457 357 W N 4.871 125.913 121.300 -0.431 0.000 2.587 357 W HA 0.340 5.001 4.660 0.001 0.000 0.324 357 W C -0.133 176.060 176.519 -0.543 0.000 1.040 357 W CA -0.577 56.394 57.345 -0.622 0.000 1.222 357 W CB 0.978 29.674 29.460 -1.274 0.000 1.381 357 W HN 0.322 nan 8.180 nan 0.000 0.483 358 D N 2.629 122.970 120.400 -0.099 0.000 2.359 358 D HA 0.130 4.771 4.640 0.001 0.000 0.230 358 D C 0.935 177.252 176.300 0.027 0.000 1.118 358 D CA -0.056 53.917 54.000 -0.045 0.000 0.844 358 D CB 1.979 42.758 40.800 -0.037 0.000 1.059 358 D HN 0.231 nan 8.370 nan 0.000 0.493 359 V N 5.333 125.291 119.914 0.073 0.000 2.332 359 V HA -0.244 3.877 4.120 0.001 0.000 0.248 359 V C 2.651 178.798 176.094 0.089 0.000 1.055 359 V CA 1.741 64.126 62.300 0.140 0.000 1.038 359 V CB -0.552 31.379 31.823 0.179 0.000 0.651 359 V HN 0.599 nan 8.190 nan 0.000 0.450 360 R N 0.124 120.660 120.500 0.060 0.000 2.070 360 R HA -0.163 4.178 4.340 0.001 0.000 0.233 360 R C 2.515 178.835 176.300 0.033 0.000 1.137 360 R CA 2.027 58.151 56.100 0.040 0.000 0.945 360 R CB -0.375 29.941 30.300 0.027 0.000 0.845 360 R HN 0.502 nan 8.270 nan 0.000 0.430 361 S N 0.969 116.685 115.700 0.028 0.000 2.399 361 S HA -0.086 4.385 4.470 0.001 0.000 0.231 361 S C 1.877 176.500 174.600 0.038 0.000 1.022 361 S CA 1.032 59.245 58.200 0.022 0.000 0.983 361 S CB -0.156 63.048 63.200 0.007 0.000 0.803 361 S HN 0.286 nan 8.310 nan 0.000 0.480 362 L N 1.203 122.464 121.223 0.065 0.000 2.046 362 L HA -0.153 4.188 4.340 0.001 0.000 0.208 362 L C 2.493 179.391 176.870 0.048 0.000 1.077 362 L CA 1.345 56.234 54.840 0.082 0.000 0.747 362 L CB -0.580 41.554 42.059 0.126 0.000 0.896 362 L HN 0.357 nan 8.230 nan 0.000 0.432 363 E N -0.470 119.754 120.200 0.041 0.000 2.150 363 E HA -0.153 4.197 4.350 0.001 0.000 0.193 363 E C 2.294 178.902 176.600 0.013 0.000 0.985 363 E CA 1.279 57.692 56.400 0.022 0.000 0.814 363 E CB -0.011 29.703 29.700 0.024 0.000 0.752 363 E HN 0.377 nan 8.360 nan 0.000 0.466 364 S N 0.821 116.531 115.700 0.016 0.000 2.368 364 S HA -0.135 4.336 4.470 0.001 0.000 0.225 364 S C 2.090 176.694 174.600 0.006 0.000 1.030 364 S CA 1.096 59.301 58.200 0.009 0.000 0.999 364 S CB -0.076 63.130 63.200 0.008 0.000 0.844 364 S HN 0.377 nan 8.310 nan 0.000 0.459 365 A N 0.032 122.859 122.820 0.011 0.000 2.123 365 A HA 0.298 4.618 4.320 0.001 0.000 0.214 365 A C 0.524 178.109 177.584 0.001 0.000 1.152 365 A CA 0.585 52.626 52.037 0.008 0.000 0.728 365 A CB -0.022 18.987 19.000 0.016 0.000 0.814 365 A HN 0.354 nan 8.150 nan 0.000 0.464 366 L N 0.675 121.898 121.223 -0.000 0.000 2.581 366 L HA 0.272 4.612 4.340 0.001 0.000 0.241 366 L C 0.891 177.750 176.870 -0.018 0.000 1.265 366 L CA -0.281 54.550 54.840 -0.015 0.000 0.954 366 L CB 1.139 43.184 42.059 -0.023 0.000 1.269 366 L HN 0.258 nan 8.230 nan 0.000 0.475 367 K N -0.579 119.813 120.400 -0.015 0.000 2.218 367 K HA -0.226 4.094 4.320 0.001 0.000 0.205 367 K C 1.054 177.642 176.600 -0.020 0.000 1.046 367 K CA 1.916 58.195 56.287 -0.014 0.000 0.933 367 K CB -0.634 31.860 32.500 -0.011 0.000 0.728 367 K HN 0.581 nan 8.250 nan 0.000 0.454 368 D N -0.335 120.048 120.400 -0.029 0.000 2.347 368 D HA -0.043 4.598 4.640 0.001 0.000 0.215 368 D C 0.268 176.538 176.300 -0.050 0.000 0.976 368 D CA -0.223 53.756 54.000 -0.036 0.000 0.884 368 D CB -0.064 40.712 40.800 -0.040 0.000 0.915 368 D HN 0.152 nan 8.370 nan 0.000 0.526 369 L N 0.769 121.961 121.223 -0.051 0.000 2.426 369 L HA 0.284 4.625 4.340 0.001 0.000 0.271 369 L C -0.468 176.374 176.870 -0.046 0.000 1.169 369 L CA 0.434 55.236 54.840 -0.065 0.000 0.836 369 L CB 0.520 42.547 42.059 -0.054 0.000 1.112 369 L HN -0.080 nan 8.230 nan 0.000 0.465 370 K N 6.276 126.642 120.400 -0.056 0.000 2.601 370 K HA 0.453 4.774 4.320 0.001 0.000 0.249 370 K C -1.257 175.326 176.600 -0.029 0.000 0.966 370 K CA -0.422 55.844 56.287 -0.034 0.000 0.827 370 K CB 1.516 33.997 32.500 -0.031 0.000 1.178 370 K HN 0.496 nan 8.250 nan 0.000 0.437 371 I N 3.833 124.398 120.570 -0.007 0.000 2.395 371 I HA 0.256 4.427 4.170 0.001 0.000 0.289 371 I C 0.237 176.369 176.117 0.025 0.000 1.023 371 I CA -0.456 60.850 61.300 0.009 0.000 1.350 371 I CB 1.050 39.067 38.000 0.028 0.000 1.409 371 I HN 0.411 nan 8.210 nan 0.000 0.507 372 V N 0.000 119.937 119.914 0.039 0.000 2.409 372 V HA 0.000 4.121 4.120 0.001 0.000 0.244 372 V CA 0.000 62.334 62.300 0.057 0.000 1.235 372 V CB 0.000 31.857 31.823 0.057 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556