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 2xqa_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.187 177.300 -0.189 0.000 1.155 7 P CA 0.000 63.127 63.100 0.046 0.000 0.800 7 P CB 0.000 31.745 31.700 0.076 0.000 0.726 8 P HA 0.282 nan 4.420 nan 0.000 0.277 8 P C -2.457 174.317 177.300 -0.877 0.000 1.240 8 P CA -1.687 60.493 63.100 -1.532 0.000 0.798 8 P CB -0.184 30.883 31.700 -1.055 0.000 0.979 9 P HA 0.220 nan 4.420 nan 0.000 0.276 9 P C 0.035 177.163 177.300 -0.288 0.000 1.253 9 P CA -0.023 62.835 63.100 -0.402 0.000 0.766 9 P CB 0.247 31.800 31.700 -0.244 0.000 0.845 10 I N 2.659 123.119 120.570 -0.183 0.000 2.577 10 I HA 0.108 4.284 4.170 0.010 0.000 0.299 10 I C 1.321 177.380 176.117 -0.096 0.000 1.157 10 I CA -0.121 61.100 61.300 -0.133 0.000 1.418 10 I CB -0.405 37.538 38.000 -0.095 0.000 1.467 10 I HN 0.350 nan 8.210 nan 0.000 0.624 11 A N 5.365 128.124 122.820 -0.101 0.000 2.301 11 A HA 0.386 4.712 4.320 0.010 0.000 0.287 11 A C 0.648 178.202 177.584 -0.049 0.000 1.274 11 A CA -0.369 51.630 52.037 -0.065 0.000 0.865 11 A CB 0.409 19.370 19.000 -0.064 0.000 1.324 11 A HN 0.676 nan 8.150 nan 0.000 0.508 12 D N -1.397 118.982 120.400 -0.034 0.000 2.498 12 D HA 0.229 4.875 4.640 0.010 0.000 0.223 12 D C -0.144 176.141 176.300 -0.026 0.000 1.125 12 D CA 0.267 54.250 54.000 -0.029 0.000 0.835 12 D CB 0.772 41.559 40.800 -0.021 0.000 1.086 12 D HN 0.410 nan 8.370 nan 0.000 0.510 13 E N -0.012 120.173 120.200 -0.025 0.000 2.456 13 E HA 0.364 4.720 4.350 0.010 0.000 0.278 13 E C -2.696 173.890 176.600 -0.023 0.000 1.034 13 E CA -1.923 54.464 56.400 -0.022 0.000 0.846 13 E CB 0.903 30.594 29.700 -0.014 0.000 1.460 13 E HN -0.302 nan 8.360 nan 0.000 0.463 14 P HA -0.027 nan 4.420 nan 0.000 0.253 14 P C -0.245 177.053 177.300 -0.003 0.000 1.170 14 P CA 0.099 63.189 63.100 -0.015 0.000 0.806 14 P CB -0.156 31.537 31.700 -0.011 0.000 0.775 15 L N 4.891 126.110 121.223 -0.006 0.000 2.500 15 L HA 0.106 4.452 4.340 0.010 0.000 0.272 15 L C 0.106 177.006 176.870 0.051 0.000 1.149 15 L CA 0.824 55.678 54.840 0.025 0.000 0.897 15 L CB -0.226 41.836 42.059 0.005 0.000 1.178 15 L HN 0.225 nan 8.230 nan 0.000 0.473 16 T N 4.800 119.398 114.554 0.072 0.000 2.884 16 T HA 0.390 4.746 4.350 0.010 0.000 0.298 16 T C -0.241 174.541 174.700 0.136 0.000 0.998 16 T CA -0.279 61.870 62.100 0.082 0.000 1.124 16 T CB 0.874 69.785 68.868 0.073 0.000 0.931 16 T HN 0.435 nan 8.240 nan 0.000 0.531 17 V N 5.112 125.097 119.914 0.117 0.000 2.409 17 V HA 0.330 4.456 4.120 0.010 0.000 0.291 17 V C 0.063 176.245 176.094 0.148 0.000 1.020 17 V CA -1.097 61.297 62.300 0.157 0.000 0.848 17 V CB 1.546 33.408 31.823 0.064 0.000 0.990 17 V HN 0.791 nan 8.190 nan 0.000 0.430 18 N N 3.458 122.272 118.700 0.190 0.000 2.414 18 N HA 0.353 5.099 4.740 0.010 0.000 0.256 18 N C 0.214 175.830 175.510 0.177 0.000 1.029 18 N CA -0.134 53.011 53.050 0.158 0.000 0.948 18 N CB 2.066 40.636 38.487 0.139 0.000 1.102 18 N HN 0.839 nan 8.380 nan 0.000 0.496 19 T N -1.138 113.519 114.554 0.172 0.000 2.910 19 T HA 0.838 5.194 4.350 0.010 0.000 0.279 19 T C 0.445 175.291 174.700 0.243 0.000 0.989 19 T CA -0.947 61.276 62.100 0.205 0.000 0.968 19 T CB 1.980 70.979 68.868 0.218 0.000 1.135 19 T HN 0.468 nan 8.240 nan 0.000 0.562 20 G N 0.217 109.158 108.800 0.236 0.000 2.093 20 G HA2 0.447 4.413 3.960 0.010 0.000 0.298 20 G HA3 0.447 4.413 3.960 0.010 0.000 0.298 20 G C -1.413 173.589 174.900 0.170 0.000 1.713 20 G CA -0.962 44.280 45.100 0.237 0.000 0.907 20 G HN 0.860 nan 8.290 nan 0.000 0.702 21 I N 1.970 122.592 120.570 0.087 0.000 2.378 21 I HA 0.324 4.500 4.170 0.010 0.000 0.291 21 I C -0.857 175.527 176.117 0.446 0.000 0.992 21 I CA -0.992 60.449 61.300 0.234 0.000 1.154 21 I CB 2.011 40.051 38.000 0.068 0.000 1.315 21 I HN 0.574 nan 8.210 nan 0.000 0.448 22 Y N 7.529 128.030 120.300 0.335 0.000 2.841 22 Y HA 0.435 4.991 4.550 0.010 0.000 0.329 22 Y C -0.086 175.850 175.900 0.060 0.000 1.062 22 Y CA -0.679 57.577 58.100 0.260 0.000 1.281 22 Y CB 0.452 39.114 38.460 0.338 0.000 1.147 22 Y HN 0.395 nan 8.280 nan 0.000 0.521 23 L N 6.886 127.971 121.223 -0.229 0.000 2.667 23 L HA -0.155 4.192 4.340 0.010 0.000 0.278 23 L C 0.830 177.492 176.870 -0.347 0.000 1.217 23 L CA 0.879 55.506 54.840 -0.355 0.000 0.935 23 L CB 0.234 41.991 42.059 -0.503 0.000 1.193 23 L HN 0.760 nan 8.230 nan 0.000 0.493 24 I N 0.694 121.124 120.570 -0.234 0.000 3.300 24 I HA 0.121 4.297 4.170 0.010 0.000 0.279 24 I C 0.742 176.794 176.117 -0.109 0.000 1.172 24 I CA 0.517 61.721 61.300 -0.161 0.000 1.431 24 I CB 0.312 38.174 38.000 -0.230 0.000 1.240 24 I HN 0.556 nan 8.210 nan 0.000 0.453 25 E N -0.127 120.023 120.200 -0.083 0.000 2.317 25 E HA 0.458 4.814 4.350 0.010 0.000 0.270 25 E C -1.679 174.989 176.600 0.113 0.000 0.885 25 E CA -0.424 56.010 56.400 0.056 0.000 0.760 25 E CB 2.933 32.690 29.700 0.094 0.000 1.227 25 E HN -0.022 nan 8.360 nan 0.000 0.434 26 C N 2.224 121.652 119.300 0.214 0.000 2.712 26 C HA 0.861 5.327 4.460 0.010 0.000 0.308 26 C C -1.296 173.879 174.990 0.309 0.000 1.201 26 C CA -0.478 58.619 59.018 0.133 0.000 1.554 26 C CB 0.153 27.898 27.740 0.008 0.000 2.117 26 C HN 0.802 nan 8.230 nan 0.000 0.480 27 Y N -1.123 119.180 120.300 0.005 0.000 2.960 27 Y HA 0.472 5.029 4.550 0.010 0.000 0.361 27 Y C 0.312 176.204 175.900 -0.013 0.000 1.318 27 Y CA -0.622 57.447 58.100 -0.053 0.000 1.103 27 Y CB -0.139 38.270 38.460 -0.085 0.000 1.650 27 Y HN 0.448 nan 8.280 nan 0.000 0.436 28 S N 0.707 116.499 115.700 0.153 0.000 3.348 28 S HA -0.240 4.236 4.470 0.010 0.000 0.366 28 S C -0.270 174.356 174.600 0.044 0.000 0.953 28 S CA 0.891 59.147 58.200 0.094 0.000 1.255 28 S CB -1.254 62.033 63.200 0.144 0.000 0.906 28 S HN 0.680 nan 8.310 nan 0.000 0.495 29 L N 1.951 123.202 121.223 0.047 0.000 2.565 29 L HA 0.131 4.477 4.340 0.010 0.000 0.275 29 L C 0.249 177.194 176.870 0.125 0.000 1.137 29 L CA 0.078 54.943 54.840 0.043 0.000 0.915 29 L CB 0.366 42.329 42.059 -0.161 0.000 1.232 29 L HN 0.114 nan 8.230 nan 0.000 0.473 30 D N 3.632 124.103 120.400 0.120 0.000 2.456 30 D HA 0.085 4.731 4.640 0.010 0.000 0.219 30 D C 0.631 177.042 176.300 0.184 0.000 1.126 30 D CA -0.279 53.802 54.000 0.135 0.000 0.890 30 D CB 1.188 42.041 40.800 0.089 0.000 1.025 30 D HN 0.600 nan 8.370 nan 0.000 0.511 31 D N 2.207 122.762 120.400 0.260 0.000 2.104 31 D HA -0.173 4.473 4.640 0.010 0.000 0.194 31 D C 1.809 178.258 176.300 0.249 0.000 0.994 31 D CA 1.081 55.313 54.000 0.387 0.000 0.830 31 D CB 0.408 41.459 40.800 0.419 0.000 0.959 31 D HN 0.289 nan 8.370 nan 0.000 0.452 32 K N 0.290 120.743 120.400 0.088 0.000 2.032 32 K HA -0.077 4.250 4.320 0.010 0.000 0.209 32 K C 2.079 178.720 176.600 0.069 0.000 1.048 32 K CA 1.262 57.560 56.287 0.017 0.000 0.927 32 K CB -0.333 32.162 32.500 -0.008 0.000 0.712 32 K HN 0.153 nan 8.250 nan 0.000 0.441 33 A N 0.700 123.572 122.820 0.087 0.000 2.016 33 A HA -0.081 4.245 4.320 0.010 0.000 0.217 33 A C 0.187 177.834 177.584 0.106 0.000 1.162 33 A CA 0.653 52.737 52.037 0.078 0.000 0.662 33 A CB -0.023 19.012 19.000 0.059 0.000 0.812 33 A HN 0.450 nan 8.150 nan 0.000 0.450 34 E N 0.014 120.307 120.200 0.154 0.000 2.358 34 E HA -0.153 4.203 4.350 0.010 0.000 0.246 34 E C -0.017 176.659 176.600 0.126 0.000 1.127 34 E CA 0.765 57.262 56.400 0.160 0.000 0.726 34 E CB -2.547 27.252 29.700 0.165 0.000 1.272 34 E HN 0.850 nan 8.360 nan 0.000 0.390 35 T N -2.063 112.565 114.554 0.122 0.000 2.841 35 T HA 0.816 5.173 4.350 0.010 0.000 0.296 35 T C -0.676 174.124 174.700 0.167 0.000 1.166 35 T CA -0.837 61.327 62.100 0.106 0.000 1.007 35 T CB 2.297 71.173 68.868 0.012 0.000 1.253 35 T HN 0.361 nan 8.240 nan 0.000 0.511 36 F N -1.281 118.589 119.950 -0.134 0.000 2.668 36 F HA 0.846 5.379 4.527 0.010 0.000 0.309 36 F C -1.467 174.165 175.800 -0.280 0.000 1.117 36 F CA -1.403 56.468 58.000 -0.214 0.000 0.951 36 F CB 1.355 40.194 39.000 -0.268 0.000 1.323 36 F HN 0.690 nan 8.300 nan 0.000 0.451 37 K N 1.906 121.991 120.400 -0.526 0.000 2.159 37 K HA 0.722 5.048 4.320 0.010 0.000 0.266 37 K C -1.476 174.549 176.600 -0.958 0.000 0.975 37 K CA -1.124 54.683 56.287 -0.800 0.000 0.865 37 K CB 2.384 34.430 32.500 -0.757 0.000 1.087 37 K HN 0.650 nan 8.250 nan 0.000 0.446 38 V N 2.653 122.170 119.914 -0.661 0.000 2.709 38 V HA 0.442 4.568 4.120 0.010 0.000 0.308 38 V C -1.634 174.260 176.094 -0.333 0.000 1.062 38 V CA -0.665 61.390 62.300 -0.408 0.000 0.901 38 V CB 1.958 33.643 31.823 -0.229 0.000 1.003 38 V HN 0.839 nan 8.190 nan 0.000 0.425 39 N N 4.734 123.302 118.700 -0.220 0.000 2.342 39 N HA 0.901 5.647 4.740 0.010 0.000 0.293 39 N C -0.787 174.443 175.510 -0.466 0.000 1.026 39 N CA 0.361 53.206 53.050 -0.343 0.000 0.857 39 N CB 1.992 40.415 38.487 -0.106 0.000 1.256 39 N HN 1.203 nan 8.380 nan 0.000 0.484 40 A N 1.775 124.142 122.820 -0.755 0.000 2.586 40 A HA 0.537 4.864 4.320 0.010 0.000 0.291 40 A C -1.742 175.679 177.584 -0.272 0.000 1.062 40 A CA -0.652 51.077 52.037 -0.512 0.000 0.666 40 A CB 0.368 19.148 19.000 -0.366 0.000 1.281 40 A HN 0.386 nan 8.150 nan 0.000 0.421 41 F N 0.144 120.156 119.950 0.102 0.000 2.399 41 F HA 0.598 5.131 4.527 0.010 0.000 0.342 41 F C 0.136 176.165 175.800 0.383 0.000 1.106 41 F CA -0.798 57.332 58.000 0.217 0.000 1.196 41 F CB 1.647 40.768 39.000 0.202 0.000 1.163 41 F HN 0.391 nan 8.300 nan 0.000 0.547 42 L N 3.170 124.735 121.223 0.570 0.000 2.342 42 L HA 0.474 4.820 4.340 0.010 0.000 0.276 42 L C -0.729 176.276 176.870 0.225 0.000 0.997 42 L CA -0.175 54.904 54.840 0.399 0.000 0.838 42 L CB 1.132 43.414 42.059 0.373 0.000 1.224 42 L HN 0.411 nan 8.230 nan 0.000 0.416 43 S N 6.170 121.991 115.700 0.200 0.000 2.429 43 S HA 0.770 5.246 4.470 0.010 0.000 0.302 43 S C -0.366 174.374 174.600 0.233 0.000 1.115 43 S CA -0.470 57.820 58.200 0.150 0.000 1.095 43 S CB 0.857 64.121 63.200 0.108 0.000 0.987 43 S HN 0.551 nan 8.310 nan 0.000 0.474 44 L N 2.391 123.817 121.223 0.338 0.000 2.323 44 L HA 0.838 5.184 4.340 0.010 0.000 0.265 44 L C -0.114 176.982 176.870 0.377 0.000 1.012 44 L CA -0.556 54.512 54.840 0.380 0.000 0.820 44 L CB 2.221 44.550 42.059 0.450 0.000 1.334 44 L HN 0.797 nan 8.230 nan 0.000 0.427 45 S N -0.070 115.878 115.700 0.413 0.000 2.552 45 S HA 0.764 5.241 4.470 0.010 0.000 0.272 45 S C -2.010 172.889 174.600 0.498 0.000 1.150 45 S CA -0.825 57.566 58.200 0.318 0.000 0.849 45 S CB 1.600 64.873 63.200 0.121 0.000 1.113 45 S HN 0.791 nan 8.310 nan 0.000 0.458 46 W N 0.834 122.176 121.300 0.071 0.000 3.319 46 W HA 0.576 5.243 4.660 0.010 0.000 0.300 46 W C -1.726 174.825 176.519 0.054 0.000 1.244 46 W CA -0.894 56.496 57.345 0.075 0.000 1.193 46 W CB 0.519 30.058 29.460 0.131 0.000 1.359 46 W HN 0.911 nan 8.180 nan 0.000 0.568 47 K N 2.101 122.605 120.400 0.174 0.000 2.292 47 K HA 0.223 4.549 4.320 0.010 0.000 0.290 47 K C -0.613 176.072 176.600 0.141 0.000 1.083 47 K CA -0.148 56.170 56.287 0.051 0.000 0.918 47 K CB 1.216 33.739 32.500 0.038 0.000 1.089 47 K HN 0.436 nan 8.250 nan 0.000 0.473 48 D N 4.776 125.202 120.400 0.042 0.000 2.772 48 D HA 0.075 4.722 4.640 0.010 0.000 0.273 48 D C 1.088 177.383 176.300 -0.009 0.000 1.233 48 D CA -0.682 53.384 54.000 0.111 0.000 0.984 48 D CB 0.380 41.304 40.800 0.207 0.000 1.000 48 D HN 0.673 nan 8.370 nan 0.000 0.514 49 R N 0.632 121.124 120.500 -0.013 0.000 2.244 49 R HA -0.206 4.140 4.340 0.010 0.000 0.252 49 R C 1.745 178.025 176.300 -0.033 0.000 1.177 49 R CA 0.744 56.825 56.100 -0.032 0.000 1.004 49 R CB -0.381 29.908 30.300 -0.018 0.000 0.873 49 R HN 0.168 nan 8.270 nan 0.000 0.469 50 R N 1.603 122.088 120.500 -0.026 0.000 2.200 50 R HA -0.048 4.298 4.340 0.010 0.000 0.234 50 R C 1.237 177.524 176.300 -0.021 0.000 1.127 50 R CA 1.399 57.486 56.100 -0.022 0.000 0.989 50 R CB -0.070 30.216 30.300 -0.023 0.000 0.869 50 R HN 0.492 nan 8.270 nan 0.000 0.459 51 L N -3.120 118.074 121.223 -0.049 0.000 3.186 51 L HA 0.591 4.937 4.340 0.010 0.000 0.292 51 L C -0.218 176.576 176.870 -0.127 0.000 1.303 51 L CA -0.836 53.973 54.840 -0.052 0.000 0.940 51 L CB 0.826 42.835 42.059 -0.084 0.000 1.358 51 L HN -0.163 nan 8.230 nan 0.000 0.581 52 A N 1.408 124.174 122.820 -0.091 0.000 2.406 52 A HA 0.574 4.900 4.320 0.010 0.000 0.243 52 A C -0.049 177.596 177.584 0.101 0.000 1.082 52 A CA 0.065 52.042 52.037 -0.098 0.000 0.786 52 A CB 0.184 19.173 19.000 -0.018 0.000 1.029 52 A HN 0.660 nan 8.150 nan 0.000 0.495 53 F N -0.238 119.729 119.950 0.028 0.000 2.753 53 F HA 0.340 4.873 4.527 0.010 0.000 0.379 53 F C -0.448 175.362 175.800 0.016 0.000 1.419 53 F CA -1.890 56.128 58.000 0.030 0.000 1.113 53 F CB -1.642 37.386 39.000 0.047 0.000 2.071 53 F HN 0.719 nan 8.300 nan 0.000 0.563 54 D N 1.086 121.623 120.400 0.228 0.000 2.894 54 D HA -0.231 4.415 4.640 0.010 0.000 0.216 54 D C -1.637 174.636 176.300 -0.046 0.000 1.245 54 D CA 0.661 54.703 54.000 0.070 0.000 0.728 54 D CB -0.747 40.076 40.800 0.038 0.000 0.924 54 D HN 0.357 nan 8.370 nan 0.000 0.395 55 P HA -0.358 nan 4.420 nan 0.000 0.214 55 P C 1.625 178.843 177.300 -0.136 0.000 1.164 55 P CA 1.637 64.656 63.100 -0.136 0.000 0.942 55 P CB 0.018 31.702 31.700 -0.027 0.000 0.791 56 V N 1.084 120.956 119.914 -0.070 0.000 2.261 56 V HA -0.229 3.897 4.120 0.010 0.000 0.246 56 V C 2.866 178.921 176.094 -0.066 0.000 1.047 56 V CA 2.089 64.354 62.300 -0.059 0.000 1.015 56 V CB -1.312 30.491 31.823 -0.032 0.000 0.642 56 V HN 0.038 nan 8.190 nan 0.000 0.446 57 R N 1.338 121.806 120.500 -0.054 0.000 2.154 57 R HA -0.100 4.246 4.340 0.010 0.000 0.248 57 R C 1.100 177.364 176.300 -0.060 0.000 1.155 57 R CA 1.619 57.693 56.100 -0.043 0.000 0.979 57 R CB -0.595 29.692 30.300 -0.022 0.000 0.869 57 R HN 0.733 nan 8.270 nan 0.000 0.452 58 S N -2.799 112.839 115.700 -0.104 0.000 2.625 58 S HA 0.558 5.034 4.470 0.010 0.000 0.271 58 S C 0.569 175.062 174.600 -0.180 0.000 1.161 58 S CA -0.322 57.808 58.200 -0.115 0.000 0.820 58 S CB 1.960 65.105 63.200 -0.092 0.000 1.137 58 S HN 0.346 nan 8.310 nan 0.000 0.470 59 G N 0.675 109.384 108.800 -0.152 0.000 2.660 59 G HA2 -0.132 3.835 3.960 0.010 0.000 0.338 59 G HA3 -0.132 3.835 3.960 0.010 0.000 0.338 59 G C 0.469 175.254 174.900 -0.191 0.000 1.336 59 G CA 2.311 47.307 45.100 -0.173 0.000 0.990 59 G HN 2.221 nan 8.290 nan 0.000 0.537 60 V N -3.832 115.937 119.914 -0.241 0.000 3.087 60 V HA 0.771 4.897 4.120 0.010 0.000 0.311 60 V C 1.665 177.635 176.094 -0.207 0.000 1.333 60 V CA 0.576 62.767 62.300 -0.181 0.000 1.054 60 V CB 1.056 32.815 31.823 -0.107 0.000 1.123 60 V HN 1.028 nan 8.190 nan 0.000 0.473 61 R N -0.473 119.972 120.500 -0.092 0.000 2.133 61 R HA -0.061 4.285 4.340 0.010 0.000 0.245 61 R C 0.041 176.396 176.300 0.091 0.000 1.137 61 R CA 2.483 58.573 56.100 -0.016 0.000 0.947 61 R CB -0.173 30.130 30.300 0.005 0.000 0.865 61 R HN 0.680 nan 8.270 nan 0.000 0.437 62 V N 0.175 120.153 119.914 0.106 0.000 2.888 62 V HA 0.216 4.343 4.120 0.010 0.000 0.309 62 V C -1.320 174.893 176.094 0.199 0.000 1.114 62 V CA -1.063 61.403 62.300 0.276 0.000 0.940 62 V CB 1.886 33.792 31.823 0.140 0.000 1.021 62 V HN 0.108 nan 8.190 nan 0.000 0.426 63 K N 1.842 122.464 120.400 0.370 0.000 2.213 63 K HA 0.554 4.880 4.320 0.010 0.000 0.270 63 K C -0.340 176.198 176.600 -0.102 0.000 1.002 63 K CA 0.063 56.417 56.287 0.113 0.000 0.868 63 K CB 1.498 34.141 32.500 0.238 0.000 1.093 63 K HN 0.708 nan 8.250 nan 0.000 0.454 64 T N 4.746 119.201 114.554 -0.164 0.000 2.749 64 T HA 0.291 4.648 4.350 0.010 0.000 0.295 64 T C -0.885 173.672 174.700 -0.239 0.000 0.936 64 T CA 0.131 62.158 62.100 -0.121 0.000 1.060 64 T CB -0.115 68.720 68.868 -0.055 0.000 0.904 64 T HN 0.381 nan 8.240 nan 0.000 0.500 65 Y N 1.541 121.872 120.300 0.052 0.000 2.567 65 Y HA 0.524 5.080 4.550 0.010 0.000 0.333 65 Y C 0.613 176.552 175.900 0.064 0.000 1.106 65 Y CA -1.176 56.960 58.100 0.060 0.000 1.157 65 Y CB 1.348 39.846 38.460 0.064 0.000 1.277 65 Y HN 0.477 nan 8.280 nan 0.000 0.490 66 E N 1.809 122.167 120.200 0.263 0.000 2.242 66 E HA 0.300 4.656 4.350 0.010 0.000 0.275 66 E C -1.991 174.713 176.600 0.172 0.000 1.002 66 E CA -2.236 54.268 56.400 0.173 0.000 0.841 66 E CB 1.272 31.047 29.700 0.126 0.000 1.109 66 E HN 0.213 nan 8.360 nan 0.000 0.394 67 P HA -0.230 nan 4.420 nan 0.000 0.217 67 P C 0.374 177.714 177.300 0.066 0.000 1.148 67 P CA 1.235 64.403 63.100 0.113 0.000 0.834 67 P CB 0.211 31.976 31.700 0.109 0.000 0.783 68 E N -0.197 120.045 120.200 0.070 0.000 2.110 68 E HA -0.159 4.197 4.350 0.010 0.000 0.193 68 E C 1.982 178.614 176.600 0.054 0.000 0.988 68 E CA 1.522 57.954 56.400 0.053 0.000 0.804 68 E CB -1.340 28.394 29.700 0.057 0.000 0.745 68 E HN 0.215 nan 8.360 nan 0.000 0.458 69 A N 2.363 125.227 122.820 0.073 0.000 1.828 69 A HA -0.056 4.270 4.320 0.010 0.000 0.215 69 A C 1.396 178.960 177.584 -0.032 0.000 1.203 69 A CA 0.669 52.730 52.037 0.041 0.000 0.614 69 A CB -0.505 18.567 19.000 0.119 0.000 0.844 69 A HN 0.114 nan 8.150 nan 0.000 0.445 70 I N -1.941 118.584 120.570 -0.075 0.000 2.938 70 I HA 0.019 4.196 4.170 0.010 0.000 0.285 70 I C 0.242 176.431 176.117 0.120 0.000 1.182 70 I CA -1.230 60.053 61.300 -0.029 0.000 1.388 70 I CB -0.385 37.622 38.000 0.012 0.000 1.390 70 I HN 0.604 nan 8.210 nan 0.000 0.600 71 W N 6.382 127.702 121.300 0.034 0.000 2.311 71 W HA 0.474 5.140 4.660 0.010 0.000 0.310 71 W C -0.682 175.851 176.519 0.024 0.000 1.274 71 W CA -0.337 57.014 57.345 0.010 0.000 1.215 71 W CB 0.437 29.889 29.460 -0.014 0.000 1.227 71 W HN 0.208 nan 8.180 nan 0.000 0.523 72 I N 7.792 127.781 120.570 -0.969 0.000 2.509 72 I HA 0.362 4.538 4.170 0.010 0.000 0.293 72 I C -2.209 172.891 176.117 -1.695 0.000 1.020 72 I CA -2.543 58.045 61.300 -1.187 0.000 1.088 72 I CB 1.446 39.087 38.000 -0.598 0.000 1.267 72 I HN 0.266 nan 8.210 nan 0.000 0.430 73 P HA 0.220 nan 4.420 nan 0.000 0.276 73 P C -0.784 176.123 177.300 -0.655 0.000 1.235 73 P CA -0.263 62.140 63.100 -1.161 0.000 0.772 73 P CB 0.472 31.628 31.700 -0.906 0.000 0.871 74 E N 2.901 122.842 120.200 -0.432 0.000 2.029 74 E HA 0.134 4.490 4.350 0.010 0.000 0.276 74 E C -0.191 176.301 176.600 -0.180 0.000 1.163 74 E CA -0.138 56.106 56.400 -0.261 0.000 0.909 74 E CB 0.144 29.739 29.700 -0.175 0.000 1.046 74 E HN 0.285 nan 8.360 nan 0.000 0.406 75 I N 4.853 125.331 120.570 -0.154 0.000 2.361 75 I HA 0.157 4.333 4.170 0.010 0.000 0.282 75 I C 0.214 176.318 176.117 -0.020 0.000 1.075 75 I CA -0.366 60.878 61.300 -0.093 0.000 1.205 75 I CB 0.176 38.124 38.000 -0.087 0.000 1.406 75 I HN 0.291 nan 8.210 nan 0.000 0.481 76 R N 4.533 125.024 120.500 -0.014 0.000 2.349 76 R HA 0.474 4.820 4.340 0.010 0.000 0.299 76 R C -0.762 175.583 176.300 0.075 0.000 1.027 76 R CA -0.603 55.532 56.100 0.058 0.000 0.958 76 R CB 0.952 31.265 30.300 0.021 0.000 1.047 76 R HN 0.090 nan 8.270 nan 0.000 0.468 77 F N 1.352 121.269 119.950 -0.055 0.000 2.443 77 F HA 0.037 4.571 4.527 0.010 0.000 0.353 77 F C 1.516 177.332 175.800 0.027 0.000 1.101 77 F CA -0.322 57.667 58.000 -0.019 0.000 1.226 77 F CB 1.003 39.960 39.000 -0.072 0.000 1.140 77 F HN 0.272 nan 8.300 nan 0.000 0.557 78 V N 2.588 122.628 119.914 0.210 0.000 2.256 78 V HA -0.231 3.895 4.120 0.010 0.000 0.240 78 V C 0.920 177.119 176.094 0.175 0.000 1.036 78 V CA 1.704 64.097 62.300 0.154 0.000 1.008 78 V CB -0.557 31.345 31.823 0.132 0.000 0.648 78 V HN 0.809 nan 8.190 nan 0.000 0.453 79 N N 0.718 119.583 118.700 0.274 0.000 3.188 79 N HA 0.340 5.086 4.740 0.010 0.000 0.279 79 N C -1.003 174.584 175.510 0.129 0.000 1.213 79 N CA -0.180 52.992 53.050 0.204 0.000 1.138 79 N CB 0.545 39.196 38.487 0.274 0.000 1.417 79 N HN 0.223 nan 8.380 nan 0.000 0.526 80 V N 0.757 120.725 119.914 0.090 0.000 2.789 80 V HA 0.155 4.282 4.120 0.010 0.000 0.311 80 V C 0.981 177.078 176.094 0.005 0.000 1.073 80 V CA -0.832 61.483 62.300 0.026 0.000 0.921 80 V CB 2.003 33.833 31.823 0.012 0.000 1.009 80 V HN 0.456 nan 8.190 nan 0.000 0.426 81 E N 2.334 122.520 120.200 -0.022 0.000 2.023 81 E HA -0.129 4.227 4.350 0.010 0.000 0.196 81 E C 0.066 176.657 176.600 -0.015 0.000 1.003 81 E CA 1.451 57.840 56.400 -0.017 0.000 0.809 81 E CB 0.172 29.855 29.700 -0.029 0.000 0.755 81 E HN 0.764 nan 8.360 nan 0.000 0.449 82 N N -1.011 117.674 118.700 -0.026 0.000 2.545 82 N HA 0.408 5.154 4.740 0.010 0.000 0.289 82 N C -1.171 174.324 175.510 -0.025 0.000 1.279 82 N CA -0.424 52.613 53.050 -0.021 0.000 0.824 82 N CB 1.268 39.742 38.487 -0.022 0.000 1.395 82 N HN 0.056 nan 8.380 nan 0.000 0.526 83 A N 1.095 123.904 122.820 -0.018 0.000 2.532 83 A HA -0.055 4.271 4.320 0.010 0.000 0.269 83 A C 0.039 177.602 177.584 -0.035 0.000 1.079 83 A CA 0.192 52.218 52.037 -0.018 0.000 0.800 83 A CB -0.722 18.273 19.000 -0.009 0.000 1.000 83 A HN 0.606 nan 8.150 nan 0.000 0.522 84 R N 2.962 123.423 120.500 -0.066 0.000 2.474 84 R HA -0.057 4.289 4.340 0.010 0.000 0.290 84 R C -0.535 175.742 176.300 -0.039 0.000 0.918 84 R CA 0.185 56.212 56.100 -0.121 0.000 1.130 84 R CB 0.249 30.387 30.300 -0.270 0.000 0.881 84 R HN 0.622 nan 8.270 nan 0.000 0.416 85 D N 2.589 122.984 120.400 -0.008 0.000 2.499 85 D HA 0.293 4.939 4.640 0.010 0.000 0.225 85 D C -0.987 175.349 176.300 0.061 0.000 1.124 85 D CA -0.180 53.831 54.000 0.020 0.000 0.938 85 D CB 0.719 41.521 40.800 0.003 0.000 1.014 85 D HN 0.630 nan 8.370 nan 0.000 0.517 86 A N 3.170 126.042 122.820 0.087 0.000 2.350 86 A HA 0.574 4.900 4.320 0.010 0.000 0.324 86 A C -0.599 177.049 177.584 0.106 0.000 1.118 86 A CA -0.810 51.309 52.037 0.135 0.000 0.783 86 A CB 1.342 20.472 19.000 0.217 0.000 1.236 86 A HN 0.335 nan 8.150 nan 0.000 0.457 87 D N 0.638 121.097 120.400 0.099 0.000 2.198 87 D HA 0.498 5.144 4.640 0.010 0.000 0.247 87 D C -0.235 176.114 176.300 0.082 0.000 1.010 87 D CA -0.167 53.881 54.000 0.080 0.000 0.880 87 D CB 1.857 42.692 40.800 0.059 0.000 1.209 87 D HN 0.196 nan 8.370 nan 0.000 0.451 88 V N 1.603 121.556 119.914 0.065 0.000 2.686 88 V HA 0.146 4.272 4.120 0.010 0.000 0.295 88 V C 1.104 177.186 176.094 -0.019 0.000 1.057 88 V CA -0.336 61.973 62.300 0.015 0.000 1.012 88 V CB 1.870 33.736 31.823 0.072 0.000 1.006 88 V HN 0.402 nan 8.190 nan 0.000 0.477 89 V N 1.619 121.472 119.914 -0.103 0.000 2.806 89 V HA 0.288 4.414 4.120 0.010 0.000 0.239 89 V C -0.074 175.965 176.094 -0.091 0.000 1.113 89 V CA 0.908 63.157 62.300 -0.084 0.000 1.137 89 V CB 0.740 32.491 31.823 -0.120 0.000 0.865 89 V HN 0.997 nan 8.190 nan 0.000 0.482 90 D N -1.176 119.142 120.400 -0.135 0.000 2.836 90 D HA 0.397 5.043 4.640 0.010 0.000 0.215 90 D C -1.459 174.812 176.300 -0.050 0.000 1.255 90 D CA -0.199 53.753 54.000 -0.080 0.000 0.822 90 D CB 1.559 42.299 40.800 -0.100 0.000 1.656 90 D HN 0.110 nan 8.370 nan 0.000 0.511 91 I N 1.765 122.358 120.570 0.037 0.000 2.439 91 I HA 0.408 4.584 4.170 0.010 0.000 0.285 91 I C -0.470 175.694 176.117 0.079 0.000 1.021 91 I CA -0.643 60.721 61.300 0.107 0.000 1.091 91 I CB 2.062 40.189 38.000 0.213 0.000 1.242 91 I HN 0.119 nan 8.210 nan 0.000 0.439 92 S N 4.923 120.644 115.700 0.035 0.000 2.652 92 S HA 0.317 4.793 4.470 0.010 0.000 0.252 92 S C -0.319 174.271 174.600 -0.018 0.000 1.219 92 S CA -0.419 57.792 58.200 0.019 0.000 1.151 92 S CB 1.450 64.648 63.200 -0.004 0.000 1.080 92 S HN 0.298 nan 8.310 nan 0.000 0.481 93 V N 3.514 123.436 119.914 0.013 0.000 2.470 93 V HA 0.240 4.366 4.120 0.010 0.000 0.276 93 V C 0.920 176.896 176.094 -0.196 0.000 1.040 93 V CA 0.056 62.287 62.300 -0.116 0.000 1.008 93 V CB 1.309 33.099 31.823 -0.055 0.000 0.990 93 V HN 0.806 nan 8.190 nan 0.000 0.477 94 S N 6.646 122.220 115.700 -0.211 0.000 2.600 94 S HA 0.264 4.740 4.470 0.010 0.000 0.265 94 S C -1.261 173.125 174.600 -0.356 0.000 1.325 94 S CA -0.998 57.112 58.200 -0.149 0.000 1.002 94 S CB 1.124 64.272 63.200 -0.087 0.000 0.921 94 S HN 0.580 nan 8.310 nan 0.000 0.554 95 P HA -0.154 nan 4.420 nan 0.000 0.214 95 P C 0.793 178.033 177.300 -0.099 0.000 1.169 95 P CA 1.518 64.659 63.100 0.069 0.000 0.908 95 P CB -0.214 31.646 31.700 0.266 0.000 0.791 96 D N -1.571 118.795 120.400 -0.056 0.000 2.403 96 D HA -0.042 4.604 4.640 0.010 0.000 0.227 96 D C 1.253 177.493 176.300 -0.099 0.000 0.995 96 D CA 1.195 55.164 54.000 -0.051 0.000 0.928 96 D CB -1.097 39.687 40.800 -0.026 0.000 0.887 96 D HN 0.363 nan 8.370 nan 0.000 0.529 97 G N -0.847 107.837 108.800 -0.193 0.000 2.144 97 G HA2 -0.231 3.735 3.960 0.010 0.000 0.218 97 G HA3 -0.231 3.735 3.960 0.010 0.000 0.218 97 G C 0.206 174.969 174.900 -0.228 0.000 0.988 97 G CA 0.102 45.077 45.100 -0.207 0.000 0.659 97 G HN 0.429 nan 8.290 nan 0.000 0.522 98 T N 1.445 115.863 114.554 -0.226 0.000 2.737 98 T HA 0.487 4.843 4.350 0.010 0.000 0.296 98 T C 0.679 175.172 174.700 -0.344 0.000 0.922 98 T CA -0.009 61.946 62.100 -0.242 0.000 1.079 98 T CB 1.402 70.186 68.868 -0.140 0.000 0.892 98 T HN 0.437 nan 8.240 nan 0.000 0.514 99 V N 5.292 124.850 119.914 -0.594 0.000 2.567 99 V HA 0.375 4.501 4.120 0.010 0.000 0.289 99 V C 0.148 175.964 176.094 -0.464 0.000 1.049 99 V CA -0.775 61.109 62.300 -0.694 0.000 0.969 99 V CB 1.590 32.565 31.823 -1.414 0.000 0.995 99 V HN 0.666 nan 8.190 nan 0.000 0.471 100 Q N 3.408 123.068 119.800 -0.234 0.000 2.401 100 Q HA 0.363 4.709 4.340 0.010 0.000 0.260 100 Q C -1.463 174.556 176.000 0.032 0.000 1.034 100 Q CA -0.373 55.385 55.803 -0.076 0.000 0.737 100 Q CB 2.126 30.829 28.738 -0.058 0.000 1.227 100 Q HN 0.796 nan 8.270 nan 0.000 0.488 101 Y N 2.947 123.237 120.300 -0.017 0.000 2.387 101 Y HA 0.633 5.189 4.550 0.010 0.000 0.336 101 Y C -1.542 174.375 175.900 0.028 0.000 1.067 101 Y CA -1.069 57.062 58.100 0.053 0.000 1.114 101 Y CB 1.128 39.709 38.460 0.201 0.000 1.208 101 Y HN 0.547 nan 8.280 nan 0.000 0.458 102 L N 6.360 127.173 121.223 -0.683 0.000 2.505 102 L HA 0.453 4.799 4.340 0.010 0.000 0.266 102 L C -1.508 174.956 176.870 -0.677 0.000 0.954 102 L CA -0.195 54.287 54.840 -0.597 0.000 0.852 102 L CB 1.815 43.597 42.059 -0.461 0.000 1.282 102 L HN 0.834 nan 8.230 nan 0.000 0.403 103 E N 3.578 123.531 120.200 -0.411 0.000 2.393 103 E HA 0.604 4.960 4.350 0.010 0.000 0.265 103 E C -1.034 175.720 176.600 0.256 0.000 0.941 103 E CA -1.159 55.182 56.400 -0.098 0.000 0.801 103 E CB 1.883 31.586 29.700 0.004 0.000 1.313 103 E HN 0.414 nan 8.360 nan 0.000 0.435 104 R N 1.828 122.505 120.500 0.295 0.000 2.639 104 R HA 0.191 4.537 4.340 0.010 0.000 0.273 104 R C -1.292 175.092 176.300 0.140 0.000 1.732 104 R CA -0.486 55.801 56.100 0.311 0.000 1.586 104 R CB 0.108 30.577 30.300 0.280 0.000 1.263 104 R HN 0.568 nan 8.270 nan 0.000 0.615 105 F N 0.764 120.749 119.950 0.058 0.000 2.403 105 F HA 0.558 5.091 4.527 0.010 0.000 0.320 105 F C -0.087 175.665 175.800 -0.080 0.000 1.176 105 F CA -0.842 57.136 58.000 -0.038 0.000 1.206 105 F CB 0.948 39.876 39.000 -0.121 0.000 1.235 105 F HN 0.166 nan 8.300 nan 0.000 0.565 106 S N 1.025 116.668 115.700 -0.094 0.000 2.673 106 S HA 0.830 5.306 4.470 0.010 0.000 0.256 106 S C -0.990 173.573 174.600 -0.062 0.000 1.141 106 S CA -0.254 57.850 58.200 -0.160 0.000 1.109 106 S CB 0.597 63.749 63.200 -0.079 0.000 1.101 106 S HN 1.380 nan 8.310 nan 0.000 0.471 107 A N 3.110 125.875 122.820 -0.092 0.000 2.475 107 A HA 0.855 5.181 4.320 0.010 0.000 0.301 107 A C -0.274 177.170 177.584 -0.233 0.000 1.059 107 A CA -1.248 50.711 52.037 -0.131 0.000 0.710 107 A CB 1.309 20.203 19.000 -0.177 0.000 1.288 107 A HN 0.988 nan 8.150 nan 0.000 0.408 108 R N 1.473 121.841 120.500 -0.222 0.000 2.202 108 R HA 0.566 4.912 4.340 0.010 0.000 0.334 108 R C -1.029 175.083 176.300 -0.314 0.000 1.036 108 R CA -0.390 55.523 56.100 -0.312 0.000 0.878 108 R CB 0.455 30.628 30.300 -0.211 0.000 1.067 108 R HN 0.275 nan 8.270 nan 0.000 0.457 109 V N 4.668 124.258 119.914 -0.540 0.000 2.686 109 V HA 0.156 4.282 4.120 0.010 0.000 0.295 109 V C 0.502 176.475 176.094 -0.203 0.000 1.057 109 V CA -0.826 61.236 62.300 -0.397 0.000 1.012 109 V CB 1.397 32.849 31.823 -0.618 0.000 1.006 109 V HN 0.750 nan 8.190 nan 0.000 0.477 110 L N 3.534 124.742 121.223 -0.025 0.000 2.701 110 L HA 0.368 4.714 4.340 0.010 0.000 0.237 110 L C 0.542 177.487 176.870 0.125 0.000 1.204 110 L CA 0.255 55.126 54.840 0.051 0.000 1.109 110 L CB 0.621 42.711 42.059 0.052 0.000 1.409 110 L HN 0.775 nan 8.230 nan 0.000 0.428 111 S N 3.109 118.923 115.700 0.191 0.000 2.537 111 S HA 0.552 5.028 4.470 0.010 0.000 0.275 111 S C -2.323 172.352 174.600 0.125 0.000 1.272 111 S CA -1.281 57.035 58.200 0.194 0.000 1.050 111 S CB 0.909 64.241 63.200 0.220 0.000 0.961 111 S HN 0.303 nan 8.310 nan 0.000 0.496 112 P HA 0.457 nan 4.420 nan 0.000 0.278 112 P C -1.329 175.959 177.300 -0.021 0.000 1.258 112 P CA -0.590 62.551 63.100 0.068 0.000 0.811 112 P CB 0.673 32.424 31.700 0.085 0.000 1.063 113 L N 0.194 121.361 121.223 -0.094 0.000 2.371 113 L HA 0.515 4.861 4.340 0.010 0.000 0.262 113 L C -0.226 176.426 176.870 -0.363 0.000 1.006 113 L CA -0.651 54.008 54.840 -0.302 0.000 0.818 113 L CB 1.874 43.621 42.059 -0.520 0.000 1.354 113 L HN 0.209 nan 8.230 nan 0.000 0.415 114 D N 0.210 120.398 120.400 -0.353 0.000 2.472 114 D HA 0.356 5.002 4.640 0.010 0.000 0.234 114 D C -0.232 175.965 176.300 -0.171 0.000 1.088 114 D CA -0.231 53.632 54.000 -0.229 0.000 0.882 114 D CB 0.473 41.152 40.800 -0.202 0.000 1.037 114 D HN 0.323 nan 8.370 nan 0.000 0.520 115 F N 1.839 121.948 119.950 0.265 0.000 2.695 115 F HA 0.221 4.754 4.527 0.010 0.000 0.301 115 F C 2.210 178.195 175.800 0.308 0.000 1.182 115 F CA -0.235 57.946 58.000 0.302 0.000 1.412 115 F CB 0.026 39.170 39.000 0.239 0.000 1.056 115 F HN 0.307 nan 8.300 nan 0.000 0.522 116 R N 0.543 121.180 120.500 0.229 0.000 2.189 116 R HA 0.041 4.387 4.340 0.010 0.000 0.223 116 R C 0.945 177.171 176.300 -0.123 0.000 1.092 116 R CA 0.847 56.958 56.100 0.019 0.000 0.989 116 R CB 0.116 30.252 30.300 -0.274 0.000 0.876 116 R HN 0.208 nan 8.270 nan 0.000 0.457 117 R N -0.482 120.017 120.500 -0.002 0.000 2.816 117 R HA 0.028 4.374 4.340 0.010 0.000 0.382 117 R C 0.006 176.487 176.300 0.302 0.000 1.140 117 R CA -0.315 55.804 56.100 0.033 0.000 1.050 117 R CB 0.297 30.391 30.300 -0.343 0.000 1.396 117 R HN 0.119 nan 8.270 nan 0.000 0.583 118 Y N 3.708 124.193 120.300 0.310 0.000 1.811 118 Y HA -0.290 4.266 4.550 0.010 0.000 0.212 118 Y C -1.018 174.971 175.900 0.147 0.000 1.097 118 Y CA 2.256 60.546 58.100 0.318 0.000 0.992 118 Y CB -1.411 37.248 38.460 0.331 0.000 0.836 118 Y HN 0.101 nan 8.280 nan 0.000 0.539 119 P HA -0.075 nan 4.420 nan 0.000 0.226 119 P C -0.183 176.500 177.300 -1.029 0.000 1.153 119 P CA 1.500 63.900 63.100 -1.166 0.000 0.777 119 P CB -0.298 30.805 31.700 -0.995 0.000 0.794 120 F N 1.362 121.216 119.950 -0.160 0.000 2.438 120 F HA 0.285 4.818 4.527 0.010 0.000 0.315 120 F C 0.284 175.992 175.800 -0.154 0.000 1.258 120 F CA -1.158 56.749 58.000 -0.155 0.000 1.180 120 F CB 0.167 39.122 39.000 -0.075 0.000 1.412 120 F HN -0.144 nan 8.300 nan 0.000 0.544 121 D N -0.617 119.766 120.400 -0.027 0.000 2.575 121 D HA 0.436 5.082 4.640 0.010 0.000 0.236 121 D C -0.844 175.481 176.300 0.041 0.000 1.075 121 D CA -0.663 53.331 54.000 -0.010 0.000 0.860 121 D CB 2.132 42.975 40.800 0.071 0.000 1.475 121 D HN -0.014 nan 8.370 nan 0.000 0.474 122 S N 0.764 116.479 115.700 0.026 0.000 2.501 122 S HA 0.447 4.923 4.470 0.010 0.000 0.301 122 S C -0.679 173.949 174.600 0.047 0.000 1.096 122 S CA -0.668 57.579 58.200 0.079 0.000 1.063 122 S CB 1.301 64.514 63.200 0.021 0.000 1.042 122 S HN 0.342 nan 8.310 nan 0.000 0.494 123 Q N 1.145 120.980 119.800 0.059 0.000 2.359 123 Q HA 0.542 4.888 4.340 0.010 0.000 0.275 123 Q C -0.481 175.423 176.000 -0.160 0.000 1.082 123 Q CA -0.577 55.172 55.803 -0.091 0.000 0.849 123 Q CB 1.914 30.520 28.738 -0.220 0.000 1.377 123 Q HN 0.692 nan 8.270 nan 0.000 0.452 124 T N 0.139 114.565 114.554 -0.214 0.000 3.008 124 T HA 0.576 4.932 4.350 0.010 0.000 0.328 124 T C -0.582 173.841 174.700 -0.461 0.000 1.020 124 T CA -0.502 61.430 62.100 -0.281 0.000 1.043 124 T CB -0.256 68.497 68.868 -0.190 0.000 1.010 124 T HN 0.365 nan 8.240 nan 0.000 0.466 125 L N 4.433 125.355 121.223 -0.501 0.000 2.421 125 L HA 0.606 4.952 4.340 0.010 0.000 0.263 125 L C 0.528 177.079 176.870 -0.532 0.000 1.122 125 L CA -1.091 53.457 54.840 -0.488 0.000 0.804 125 L CB 0.736 42.373 42.059 -0.703 0.000 1.150 125 L HN 0.603 nan 8.230 nan 0.000 0.457 126 H N 2.142 121.204 119.070 -0.014 0.000 2.717 126 H HA 0.574 5.136 4.556 0.010 0.000 0.366 126 H C -0.819 174.413 175.328 -0.161 0.000 1.132 126 H CA -0.488 55.464 56.048 -0.161 0.000 1.180 126 H CB 2.558 32.058 29.762 -0.437 0.000 1.678 126 H HN 0.372 nan 8.280 nan 0.000 0.537 127 I N 1.735 122.295 120.570 -0.017 0.000 2.646 127 I HA 0.136 4.312 4.170 0.010 0.000 0.299 127 I C -0.305 175.759 176.117 -0.089 0.000 1.036 127 I CA -0.547 60.795 61.300 0.069 0.000 1.074 127 I CB 1.872 40.085 38.000 0.356 0.000 1.258 127 I HN 0.471 nan 8.210 nan 0.000 0.430 128 Y N 3.103 123.448 120.300 0.075 0.000 2.972 128 Y HA 0.351 4.907 4.550 0.010 0.000 0.229 128 Y C 0.063 175.872 175.900 -0.152 0.000 0.980 128 Y CA -0.154 57.943 58.100 -0.004 0.000 1.475 128 Y CB 0.127 38.607 38.460 0.033 0.000 1.459 128 Y HN 0.246 nan 8.280 nan 0.000 0.460 129 L N 1.160 122.260 121.223 -0.204 0.000 3.386 129 L HA -0.195 4.151 4.340 0.010 0.000 0.686 129 L C -0.246 176.587 176.870 -0.061 0.000 1.220 129 L CA 0.039 54.731 54.840 -0.248 0.000 1.165 129 L CB -2.430 39.474 42.059 -0.258 0.000 1.730 129 L HN 0.226 nan 8.230 nan 0.000 0.889 130 I N -2.089 118.460 120.570 -0.036 0.000 3.378 130 I HA 0.714 4.890 4.170 0.010 0.000 0.284 130 I C 0.670 176.771 176.117 -0.027 0.000 1.157 130 I CA -0.776 60.518 61.300 -0.011 0.000 1.193 130 I CB 1.266 39.248 38.000 -0.031 0.000 1.461 130 I HN 0.108 nan 8.210 nan 0.000 0.674 131 V N 1.807 121.714 119.914 -0.012 0.000 2.809 131 V HA 0.342 4.468 4.120 0.010 0.000 0.290 131 V C -0.782 175.307 176.094 -0.008 0.000 1.305 131 V CA -0.485 61.798 62.300 -0.028 0.000 0.939 131 V CB 1.711 33.509 31.823 -0.042 0.000 1.081 131 V HN 0.879 nan 8.190 nan 0.000 0.439 132 R N 3.707 124.197 120.500 -0.016 0.000 2.459 132 R HA 0.731 5.077 4.340 0.010 0.000 0.281 132 R C 0.126 176.430 176.300 0.008 0.000 1.050 132 R CA -0.081 56.016 56.100 -0.004 0.000 1.055 132 R CB 1.495 31.787 30.300 -0.014 0.000 1.045 132 R HN 0.854 nan 8.270 nan 0.000 0.495 133 S N 1.151 116.858 115.700 0.011 0.000 2.693 133 S HA 0.302 4.778 4.470 0.010 0.000 0.276 133 S C 0.520 175.126 174.600 0.009 0.000 1.192 133 S CA -1.019 57.189 58.200 0.012 0.000 0.994 133 S CB 1.861 65.064 63.200 0.004 0.000 1.012 133 S HN 0.473 nan 8.310 nan 0.000 0.550 134 V N 0.160 120.075 119.914 0.002 0.000 3.668 134 V HA 0.193 4.319 4.120 0.010 0.000 0.199 134 V C 0.636 176.717 176.094 -0.021 0.000 1.241 134 V CA 0.585 62.884 62.300 -0.002 0.000 1.308 134 V CB -0.451 31.383 31.823 0.017 0.000 1.411 134 V HN 0.968 nan 8.190 nan 0.000 0.535 135 D N -1.504 118.871 120.400 -0.041 0.000 2.460 135 D HA 0.106 4.752 4.640 0.010 0.000 0.263 135 D C 0.250 176.512 176.300 -0.063 0.000 1.209 135 D CA 0.324 54.295 54.000 -0.048 0.000 0.818 135 D CB 0.289 41.057 40.800 -0.054 0.000 1.239 135 D HN 0.380 nan 8.370 nan 0.000 0.530 136 T N 0.551 115.057 114.554 -0.080 0.000 2.895 136 T HA 0.517 4.873 4.350 0.010 0.000 0.283 136 T C -0.170 174.500 174.700 -0.049 0.000 1.014 136 T CA -0.875 61.178 62.100 -0.078 0.000 1.037 136 T CB 1.828 70.622 68.868 -0.124 0.000 1.006 136 T HN -0.098 nan 8.240 nan 0.000 0.468 137 R N 2.075 122.554 120.500 -0.036 0.000 2.490 137 R HA 0.387 4.733 4.340 0.010 0.000 0.278 137 R C -0.488 175.804 176.300 -0.013 0.000 1.069 137 R CA -0.502 55.587 56.100 -0.019 0.000 1.080 137 R CB 0.089 30.379 30.300 -0.016 0.000 1.030 137 R HN 0.604 nan 8.270 nan 0.000 0.491 138 N N 1.283 119.984 118.700 0.001 0.000 2.407 138 N HA 0.410 5.156 4.740 0.010 0.000 0.277 138 N C -0.690 174.825 175.510 0.009 0.000 0.995 138 N CA -0.295 52.761 53.050 0.010 0.000 0.903 138 N CB 1.672 40.171 38.487 0.019 0.000 1.218 138 N HN 0.340 nan 8.380 nan 0.000 0.487 139 I N 2.290 122.867 120.570 0.011 0.000 2.412 139 I HA 0.421 4.597 4.170 0.010 0.000 0.296 139 I C 0.041 176.170 176.117 0.020 0.000 0.987 139 I CA -1.137 60.168 61.300 0.007 0.000 1.180 139 I CB 1.444 39.444 38.000 -0.000 0.000 1.340 139 I HN 0.189 nan 8.210 nan 0.000 0.455 140 V N 4.949 124.873 119.914 0.017 0.000 2.973 140 V HA 0.725 4.851 4.120 0.010 0.000 0.314 140 V C -0.312 175.799 176.094 0.030 0.000 1.066 140 V CA -0.758 61.561 62.300 0.032 0.000 1.021 140 V CB 2.080 33.920 31.823 0.029 0.000 1.076 140 V HN 0.664 nan 8.190 nan 0.000 0.462 141 L N 0.290 121.542 121.223 0.048 0.000 2.789 141 L HA 0.691 5.037 4.340 0.010 0.000 0.258 141 L C -0.515 176.392 176.870 0.061 0.000 0.966 141 L CA -0.539 54.320 54.840 0.033 0.000 0.916 141 L CB 1.943 44.016 42.059 0.024 0.000 1.475 141 L HN 1.039 nan 8.230 nan 0.000 0.418 142 A N 1.946 124.786 122.820 0.034 0.000 2.328 142 A HA 0.654 4.980 4.320 0.010 0.000 0.284 142 A C -0.776 176.854 177.584 0.078 0.000 1.160 142 A CA -0.302 51.780 52.037 0.075 0.000 0.818 142 A CB 1.030 20.029 19.000 -0.002 0.000 1.087 142 A HN 0.341 nan 8.150 nan 0.000 0.504 143 V N 3.647 123.629 119.914 0.115 0.000 2.311 143 V HA 0.141 4.267 4.120 0.010 0.000 0.275 143 V C -0.069 176.088 176.094 0.105 0.000 1.022 143 V CA -0.399 61.958 62.300 0.096 0.000 0.830 143 V CB 1.066 32.947 31.823 0.096 0.000 1.012 143 V HN 0.951 nan 8.190 nan 0.000 0.452 144 D N 4.495 124.943 120.400 0.079 0.000 2.371 144 D HA -0.017 4.629 4.640 0.010 0.000 0.234 144 D C 1.375 177.733 176.300 0.097 0.000 1.049 144 D CA 0.610 54.659 54.000 0.081 0.000 0.907 144 D CB 0.495 41.323 40.800 0.047 0.000 0.891 144 D HN 0.498 nan 8.370 nan 0.000 0.531 145 L N -0.325 120.958 121.223 0.100 0.000 2.556 145 L HA 0.126 4.472 4.340 0.010 0.000 0.226 145 L C 1.401 178.351 176.870 0.133 0.000 1.089 145 L CA 0.378 55.279 54.840 0.102 0.000 0.864 145 L CB 0.331 42.433 42.059 0.071 0.000 1.067 145 L HN -0.244 nan 8.230 nan 0.000 0.477 146 E N -0.161 120.129 120.200 0.149 0.000 2.476 146 E HA 0.006 4.362 4.350 0.010 0.000 0.196 146 E C 1.503 178.269 176.600 0.277 0.000 1.029 146 E CA 0.023 56.539 56.400 0.194 0.000 0.896 146 E CB 0.378 30.165 29.700 0.144 0.000 1.012 146 E HN 0.045 nan 8.360 nan 0.000 0.475 147 K N 0.869 121.418 120.400 0.248 0.000 2.358 147 K HA 0.038 4.364 4.320 0.010 0.000 0.200 147 K C 0.795 177.530 176.600 0.225 0.000 1.030 147 K CA 0.408 56.851 56.287 0.260 0.000 1.097 147 K CB 0.694 33.319 32.500 0.208 0.000 0.862 147 K HN 0.134 nan 8.250 nan 0.000 0.534 148 V N -0.098 119.965 119.914 0.248 0.000 3.515 148 V HA 0.249 4.375 4.120 0.010 0.000 0.298 148 V C 0.745 176.990 176.094 0.252 0.000 1.206 148 V CA 0.003 62.438 62.300 0.225 0.000 1.253 148 V CB -1.262 30.692 31.823 0.219 0.000 1.035 148 V HN 0.165 nan 8.190 nan 0.000 0.428 149 G N 1.450 110.428 108.800 0.297 0.000 2.367 149 G HA2 0.376 4.342 3.960 0.010 0.000 0.282 149 G HA3 0.376 4.342 3.960 0.010 0.000 0.282 149 G C -0.124 174.695 174.900 -0.135 0.000 1.140 149 G CA -0.102 45.011 45.100 0.022 0.000 1.088 149 G HN 0.733 nan 8.290 nan 0.000 0.431 150 K N 2.537 122.520 120.400 -0.696 0.000 2.581 150 K HA -0.026 4.300 4.320 0.010 0.000 0.298 150 K C -0.824 175.523 176.600 -0.422 0.000 1.171 150 K CA -0.639 55.401 56.287 -0.411 0.000 1.106 150 K CB 0.285 32.730 32.500 -0.093 0.000 1.413 150 K HN 0.573 nan 8.250 nan 0.000 0.436 151 N N 1.084 119.580 118.700 -0.340 0.000 2.322 151 N HA 0.094 4.840 4.740 0.010 0.000 0.270 151 N C -0.247 175.239 175.510 -0.041 0.000 1.286 151 N CA -0.332 52.670 53.050 -0.080 0.000 0.948 151 N CB 0.509 38.996 38.487 0.001 0.000 1.164 151 N HN 0.428 nan 8.380 nan 0.000 0.551 152 D N 0.024 120.425 120.400 0.001 0.000 2.434 152 D HA 0.104 4.750 4.640 0.010 0.000 0.232 152 D C -0.561 175.715 176.300 -0.040 0.000 1.166 152 D CA 0.434 54.427 54.000 -0.013 0.000 0.830 152 D CB 0.117 40.920 40.800 0.004 0.000 0.960 152 D HN 0.367 nan 8.370 nan 0.000 0.497 153 D N -0.665 119.704 120.400 -0.051 0.000 2.510 153 D HA 0.009 4.655 4.640 0.010 0.000 0.234 153 D C 0.547 176.806 176.300 -0.068 0.000 1.178 153 D CA 0.001 53.953 54.000 -0.079 0.000 0.816 153 D CB 1.259 42.022 40.800 -0.063 0.000 1.143 153 D HN 0.005 nan 8.370 nan 0.000 0.526 154 V N 0.760 120.645 119.914 -0.048 0.000 2.678 154 V HA -0.066 4.060 4.120 0.010 0.000 0.304 154 V C 1.257 177.396 176.094 0.075 0.000 1.086 154 V CA 0.282 62.576 62.300 -0.010 0.000 1.246 154 V CB -0.107 31.678 31.823 -0.063 0.000 0.861 154 V HN 0.003 nan 8.190 nan 0.000 0.491 155 F N 3.593 123.541 119.950 -0.003 0.000 2.324 155 F HA 0.361 4.894 4.527 0.010 0.000 0.260 155 F C 1.133 176.962 175.800 0.049 0.000 1.073 155 F CA -0.143 57.874 58.000 0.028 0.000 1.073 155 F CB 0.297 39.326 39.000 0.049 0.000 1.114 155 F HN 0.545 nan 8.300 nan 0.000 0.588 156 L N 2.801 124.208 121.223 0.306 0.000 3.639 156 L HA -0.175 4.172 4.340 0.010 0.000 0.648 156 L C -0.368 176.613 176.870 0.185 0.000 1.130 156 L CA 0.532 55.446 54.840 0.123 0.000 1.057 156 L CB -2.098 39.987 42.059 0.043 0.000 1.428 156 L HN 0.449 nan 8.230 nan 0.000 0.829 157 T N 0.918 115.432 114.554 -0.068 0.000 2.905 157 T HA 0.423 4.779 4.350 0.010 0.000 0.299 157 T C 1.532 176.359 174.700 0.212 0.000 1.024 157 T CA 0.284 62.361 62.100 -0.039 0.000 1.151 157 T CB 0.763 69.480 68.868 -0.252 0.000 0.987 157 T HN 1.969 nan 8.240 nan 0.000 0.535 158 G N 1.655 110.557 108.800 0.171 0.000 2.148 158 G HA2 -0.214 3.752 3.960 0.010 0.000 0.254 158 G HA3 -0.214 3.752 3.960 0.010 0.000 0.254 158 G C -0.338 174.473 174.900 -0.149 0.000 0.981 158 G CA -0.216 44.907 45.100 0.038 0.000 0.670 158 G HN 0.767 nan 8.290 nan 0.000 0.528 159 W N 0.623 121.936 121.300 0.021 0.000 2.839 159 W HA 0.587 5.253 4.660 0.010 0.000 0.334 159 W C -0.495 176.022 176.519 -0.003 0.000 1.064 159 W CA -1.058 56.282 57.345 -0.009 0.000 1.236 159 W CB 1.180 30.622 29.460 -0.031 0.000 1.405 159 W HN -0.061 nan 8.180 nan 0.000 0.478 160 D N 2.993 123.502 120.400 0.182 0.000 2.304 160 D HA 0.297 4.943 4.640 0.010 0.000 0.250 160 D C -0.157 176.221 176.300 0.131 0.000 1.107 160 D CA 0.077 54.144 54.000 0.111 0.000 0.885 160 D CB 1.376 42.203 40.800 0.045 0.000 1.192 160 D HN 0.198 nan 8.370 nan 0.000 0.436 161 I N 2.046 122.665 120.570 0.081 0.000 2.321 161 I HA 0.082 4.258 4.170 0.010 0.000 0.291 161 I C 1.223 177.358 176.117 0.029 0.000 0.998 161 I CA -0.391 60.934 61.300 0.042 0.000 1.227 161 I CB 1.568 39.574 38.000 0.010 0.000 1.368 161 I HN 0.209 nan 8.210 nan 0.000 0.466 162 E N 2.983 123.198 120.200 0.024 0.000 2.102 162 E HA 0.056 4.412 4.350 0.010 0.000 0.190 162 E C -0.309 176.307 176.600 0.027 0.000 0.971 162 E CA 0.649 57.064 56.400 0.024 0.000 0.821 162 E CB 0.433 30.145 29.700 0.020 0.000 0.777 162 E HN 0.722 nan 8.360 nan 0.000 0.460 163 S N -1.084 114.639 115.700 0.038 0.000 2.602 163 S HA 0.266 4.742 4.470 0.010 0.000 0.301 163 S C -1.239 173.446 174.600 0.141 0.000 1.091 163 S CA -0.869 57.371 58.200 0.066 0.000 0.895 163 S CB -0.384 62.838 63.200 0.037 0.000 1.090 163 S HN 0.149 nan 8.310 nan 0.000 0.449 164 F N 3.754 123.693 119.950 -0.019 0.000 2.385 164 F HA 0.634 5.167 4.527 0.010 0.000 0.360 164 F C 0.504 176.328 175.800 0.040 0.000 1.122 164 F CA 0.082 58.085 58.000 0.005 0.000 1.090 164 F CB 0.969 39.970 39.000 0.001 0.000 1.150 164 F HN 0.957 nan 8.300 nan 0.000 0.472 165 T N 2.474 116.877 114.554 -0.252 0.000 2.742 165 T HA 0.925 5.281 4.350 0.010 0.000 0.282 165 T C -0.931 173.540 174.700 -0.381 0.000 1.025 165 T CA -1.017 60.929 62.100 -0.258 0.000 1.020 165 T CB 1.738 70.538 68.868 -0.113 0.000 1.317 165 T HN 0.743 nan 8.240 nan 0.000 0.538 166 A N 0.147 122.782 122.820 -0.309 0.000 2.574 166 A HA 0.652 4.979 4.320 0.010 0.000 0.297 166 A C -0.937 176.472 177.584 -0.291 0.000 1.062 166 A CA -0.826 50.955 52.037 -0.426 0.000 0.686 166 A CB 1.482 19.945 19.000 -0.896 0.000 1.285 166 A HN 0.901 nan 8.150 nan 0.000 0.403 167 V N 3.777 123.537 119.914 -0.256 0.000 2.381 167 V HA 0.123 4.249 4.120 0.010 0.000 0.257 167 V C 1.874 177.870 176.094 -0.163 0.000 1.057 167 V CA 0.510 62.718 62.300 -0.154 0.000 1.013 167 V CB -0.071 31.698 31.823 -0.089 0.000 1.069 167 V HN 1.130 nan 8.190 nan 0.000 0.484 168 V N 2.888 122.725 119.914 -0.129 0.000 2.250 168 V HA -0.170 3.956 4.120 0.010 0.000 0.250 168 V C 1.193 177.237 176.094 -0.083 0.000 1.060 168 V CA 1.239 63.478 62.300 -0.101 0.000 1.030 168 V CB -0.635 31.146 31.823 -0.069 0.000 0.643 168 V HN 0.692 nan 8.190 nan 0.000 0.445 169 K N 2.992 123.347 120.400 -0.075 0.000 2.338 169 K HA 0.337 4.663 4.320 0.010 0.000 0.290 169 K C -2.213 174.337 176.600 -0.083 0.000 1.069 169 K CA -1.423 54.822 56.287 -0.070 0.000 0.941 169 K CB 0.549 33.009 32.500 -0.066 0.000 1.023 169 K HN 0.490 nan 8.250 nan 0.000 0.477 170 P HA 0.094 nan 4.420 nan 0.000 0.274 170 P C -0.936 176.281 177.300 -0.137 0.000 1.246 170 P CA -0.521 62.526 63.100 -0.087 0.000 0.795 170 P CB 0.743 32.407 31.700 -0.059 0.000 1.006 171 A N 1.859 124.562 122.820 -0.194 0.000 2.271 171 A HA 0.439 4.765 4.320 0.010 0.000 0.317 171 A C -0.365 176.932 177.584 -0.478 0.000 1.245 171 A CA -0.552 51.263 52.037 -0.370 0.000 0.857 171 A CB -0.397 18.311 19.000 -0.487 0.000 1.175 171 A HN 0.473 nan 8.150 nan 0.000 0.512 172 N N 1.733 120.192 118.700 -0.401 0.000 2.437 172 N HA 0.594 5.340 4.740 0.010 0.000 0.259 172 N C -0.924 174.375 175.510 -0.352 0.000 0.983 172 N CA 0.033 52.916 53.050 -0.277 0.000 0.937 172 N CB 0.596 39.006 38.487 -0.128 0.000 1.122 172 N HN 0.514 nan 8.380 nan 0.000 0.499 173 F N 0.512 120.431 119.950 -0.053 0.000 2.375 173 F HA 0.689 5.222 4.527 0.010 0.000 0.317 173 F C 0.852 176.628 175.800 -0.041 0.000 1.124 173 F CA -1.161 56.809 58.000 -0.051 0.000 1.050 173 F CB 0.854 39.819 39.000 -0.058 0.000 1.314 173 F HN 0.306 nan 8.300 nan 0.000 0.511 174 A N 1.967 124.902 122.820 0.191 0.000 2.293 174 A HA 0.650 4.976 4.320 0.010 0.000 0.312 174 A C -1.676 175.959 177.584 0.085 0.000 1.309 174 A CA -0.442 51.655 52.037 0.099 0.000 0.839 174 A CB 0.459 19.489 19.000 0.050 0.000 1.155 174 A HN 0.583 nan 8.150 nan 0.000 0.501 175 L N 2.303 123.557 121.223 0.050 0.000 2.318 175 L HA 0.482 4.828 4.340 0.010 0.000 0.277 175 L C -0.007 176.853 176.870 -0.017 0.000 1.008 175 L CA 0.222 55.055 54.840 -0.011 0.000 0.846 175 L CB 0.054 42.066 42.059 -0.079 0.000 1.220 175 L HN 0.897 nan 8.230 nan 0.000 0.423 176 E N 3.093 123.284 120.200 -0.015 0.000 2.302 176 E HA -0.268 4.088 4.350 0.010 0.000 0.186 176 E C -0.357 176.238 176.600 -0.008 0.000 1.444 176 E CA 0.787 57.178 56.400 -0.015 0.000 0.671 176 E CB -1.146 28.540 29.700 -0.023 0.000 1.122 176 E HN 0.875 nan 8.360 nan 0.000 0.366 177 D N -0.148 120.250 120.400 -0.003 0.000 2.737 177 D HA -0.231 4.415 4.640 0.010 0.000 0.233 177 D C -0.322 175.977 176.300 -0.001 0.000 1.155 177 D CA 1.605 55.604 54.000 -0.002 0.000 0.667 177 D CB -0.233 40.563 40.800 -0.005 0.000 1.060 177 D HN 0.411 nan 8.370 nan 0.000 0.427 178 R N -0.097 120.405 120.500 0.003 0.000 2.745 178 R HA 0.223 4.569 4.340 0.010 0.000 0.290 178 R C -1.079 175.232 176.300 0.019 0.000 1.260 178 R CA -0.928 55.175 56.100 0.006 0.000 1.045 178 R CB 0.750 31.049 30.300 -0.000 0.000 1.257 178 R HN 0.115 nan 8.270 nan 0.000 0.400 179 L N 0.857 122.094 121.223 0.024 0.000 2.499 179 L HA 0.305 4.651 4.340 0.010 0.000 0.273 179 L C -0.207 176.695 176.870 0.054 0.000 1.195 179 L CA 0.686 55.553 54.840 0.046 0.000 0.882 179 L CB 0.343 42.417 42.059 0.026 0.000 1.133 179 L HN 0.539 nan 8.230 nan 0.000 0.483 180 E N 1.801 122.065 120.200 0.106 0.000 2.285 180 E HA 0.672 5.028 4.350 0.010 0.000 0.254 180 E C -0.941 175.751 176.600 0.153 0.000 1.011 180 E CA -1.042 55.422 56.400 0.107 0.000 0.873 180 E CB 1.720 31.469 29.700 0.082 0.000 1.229 180 E HN 0.720 nan 8.360 nan 0.000 0.422 181 S N 0.476 116.248 115.700 0.120 0.000 2.677 181 S HA 0.268 4.744 4.470 0.010 0.000 0.283 181 S C -1.453 173.204 174.600 0.094 0.000 1.159 181 S CA -0.734 57.516 58.200 0.083 0.000 1.001 181 S CB 0.710 63.924 63.200 0.024 0.000 1.032 181 S HN 0.381 nan 8.310 nan 0.000 0.487 182 K N 5.292 125.763 120.400 0.118 0.000 2.270 182 K HA 0.621 4.947 4.320 0.010 0.000 0.255 182 K C -1.362 175.267 176.600 0.048 0.000 0.936 182 K CA -0.685 55.671 56.287 0.116 0.000 0.809 182 K CB 1.006 33.662 32.500 0.261 0.000 1.131 182 K HN 0.632 nan 8.250 nan 0.000 0.427 183 L N 1.910 123.180 121.223 0.078 0.000 2.319 183 L HA 0.355 4.701 4.340 0.010 0.000 0.267 183 L C -0.760 176.215 176.870 0.176 0.000 1.011 183 L CA -0.886 53.988 54.840 0.058 0.000 0.818 183 L CB 1.907 43.992 42.059 0.045 0.000 1.316 183 L HN 0.699 nan 8.230 nan 0.000 0.432 184 D N 0.788 121.216 120.400 0.047 0.000 2.446 184 D HA 0.236 4.882 4.640 0.010 0.000 0.251 184 D C -1.295 174.979 176.300 -0.043 0.000 1.137 184 D CA -0.214 53.896 54.000 0.183 0.000 0.890 184 D CB 0.416 41.343 40.800 0.212 0.000 1.071 184 D HN 0.102 nan 8.370 nan 0.000 0.528 185 Y N 1.885 122.237 120.300 0.086 0.000 2.350 185 Y HA 0.307 4.863 4.550 0.010 0.000 0.340 185 Y C 0.700 176.670 175.900 0.117 0.000 1.006 185 Y CA -0.245 57.876 58.100 0.034 0.000 1.166 185 Y CB 1.175 39.715 38.460 0.133 0.000 1.168 185 Y HN 0.149 nan 8.280 nan 0.000 0.502 186 Q N 3.770 123.641 119.800 0.119 0.000 2.348 186 Q HA 0.363 4.709 4.340 0.010 0.000 0.265 186 Q C -1.462 174.656 176.000 0.196 0.000 0.998 186 Q CA -1.052 54.788 55.803 0.061 0.000 0.831 186 Q CB 2.099 30.826 28.738 -0.018 0.000 1.251 186 Q HN 0.464 nan 8.270 nan 0.000 0.456 187 L N 3.835 125.118 121.223 0.099 0.000 2.277 187 L HA 0.359 4.705 4.340 0.010 0.000 0.284 187 L C -0.844 175.942 176.870 -0.140 0.000 1.028 187 L CA -0.179 54.692 54.840 0.051 0.000 0.835 187 L CB 0.764 42.744 42.059 -0.132 0.000 1.215 187 L HN 0.425 nan 8.230 nan 0.000 0.425 188 R N 6.441 126.900 120.500 -0.069 0.000 2.254 188 R HA 0.606 4.952 4.340 0.010 0.000 0.318 188 R C -0.756 175.503 176.300 -0.068 0.000 1.031 188 R CA -0.387 55.661 56.100 -0.086 0.000 0.905 188 R CB 0.943 31.219 30.300 -0.040 0.000 1.050 188 R HN 0.780 nan 8.270 nan 0.000 0.456 189 I N -1.192 119.337 120.570 -0.068 0.000 2.686 189 I HA 0.465 4.641 4.170 0.010 0.000 0.295 189 I C -0.131 176.113 176.117 0.211 0.000 1.114 189 I CA -0.928 60.398 61.300 0.042 0.000 1.038 189 I CB 2.422 40.375 38.000 -0.078 0.000 1.238 189 I HN 0.399 nan 8.210 nan 0.000 0.420 190 S N 4.275 120.127 115.700 0.254 0.000 2.509 190 S HA 0.604 5.080 4.470 0.010 0.000 0.297 190 S C -0.282 174.418 174.600 0.167 0.000 1.118 190 S CA -0.820 57.514 58.200 0.223 0.000 1.074 190 S CB 1.852 65.118 63.200 0.109 0.000 1.038 190 S HN 0.898 nan 8.310 nan 0.000 0.498 191 R N 1.640 122.027 120.500 -0.189 0.000 2.594 191 R HA 0.176 4.522 4.340 0.010 0.000 0.272 191 R C -0.186 175.854 176.300 -0.434 0.000 1.074 191 R CA -0.037 55.575 56.100 -0.812 0.000 1.105 191 R CB 0.285 29.897 30.300 -1.147 0.000 1.008 191 R HN 0.794 nan 8.270 nan 0.000 0.472 192 Q N 4.288 123.789 119.800 -0.498 0.000 2.844 192 Q HA 0.063 4.409 4.340 0.010 0.000 0.235 192 Q C -1.014 174.700 176.000 -0.477 0.000 1.336 192 Q CA -0.350 55.207 55.803 -0.409 0.000 1.026 192 Q CB -0.067 28.516 28.738 -0.258 0.000 1.513 192 Q HN 0.496 nan 8.270 nan 0.000 0.577 193 Y N -0.680 119.333 120.300 -0.477 0.000 2.578 193 Y HA 0.170 4.726 4.550 0.010 0.000 0.339 193 Y C 0.444 176.300 175.900 -0.073 0.000 1.231 193 Y CA -0.344 57.377 58.100 -0.632 0.000 1.461 193 Y CB 0.300 38.346 38.460 -0.691 0.000 1.323 193 Y HN 0.501 nan 8.280 nan 0.000 0.590 194 F N -0.244 119.654 119.950 -0.087 0.000 1.812 194 F HA -0.219 4.315 4.527 0.011 0.000 0.249 194 F C 1.756 177.625 175.800 0.114 0.000 1.281 194 F CA 1.075 59.078 58.000 0.005 0.000 1.195 194 F CB -1.183 37.708 39.000 -0.181 0.000 2.117 194 F HN 0.417 nan 8.300 nan 0.000 0.101 195 S N 1.028 116.746 115.700 0.030 0.000 2.484 195 S HA -0.224 4.253 4.470 0.010 0.000 0.250 195 S C 1.489 176.087 174.600 -0.003 0.000 0.995 195 S CA 1.783 59.950 58.200 -0.056 0.000 0.967 195 S CB -1.000 62.287 63.200 0.145 0.000 0.752 195 S HN 0.592 nan 8.310 nan 0.000 0.517 196 Y N 1.098 121.289 120.300 -0.182 0.000 2.395 196 Y HA 0.215 4.771 4.550 0.010 0.000 0.293 196 Y C 1.986 177.805 175.900 -0.135 0.000 1.123 196 Y CA -0.523 57.483 58.100 -0.156 0.000 1.227 196 Y CB -0.655 37.662 38.460 -0.237 0.000 1.012 196 Y HN 0.261 nan 8.280 nan 0.000 0.552 197 I N 0.083 120.647 120.570 -0.010 0.000 2.188 197 I HA -0.111 4.065 4.170 0.010 0.000 0.237 197 I C -0.615 175.418 176.117 -0.141 0.000 1.073 197 I CA 0.696 61.962 61.300 -0.056 0.000 1.359 197 I CB -1.611 36.379 38.000 -0.016 0.000 1.083 197 I HN -0.059 nan 8.210 nan 0.000 0.412 198 P HA -0.098 nan 4.420 nan 0.000 0.223 198 P C 0.700 177.945 177.300 -0.091 0.000 1.144 198 P CA 1.436 64.447 63.100 -0.149 0.000 0.783 198 P CB -0.057 31.517 31.700 -0.210 0.000 0.771 199 N N -2.455 116.186 118.700 -0.098 0.000 2.317 199 N HA 0.137 4.884 4.740 0.010 0.000 0.199 199 N C 0.974 176.506 175.510 0.037 0.000 1.145 199 N CA 0.313 53.342 53.050 -0.035 0.000 0.882 199 N CB 0.822 39.264 38.487 -0.076 0.000 1.113 199 N HN 0.088 nan 8.380 nan 0.000 0.486 200 I N 0.211 120.754 120.570 -0.046 0.000 3.685 200 I HA 0.089 4.265 4.170 0.010 0.000 0.258 200 I C 1.795 177.783 176.117 -0.215 0.000 1.135 200 I CA 0.044 61.317 61.300 -0.046 0.000 1.436 200 I CB -0.349 37.633 38.000 -0.028 0.000 1.670 200 I HN -0.193 nan 8.210 nan 0.000 0.424 201 I N 1.690 122.182 120.570 -0.130 0.000 2.090 201 I HA -0.250 3.926 4.170 0.010 0.000 0.236 201 I C 2.694 178.637 176.117 -0.290 0.000 1.064 201 I CA 1.713 62.938 61.300 -0.126 0.000 1.324 201 I CB -0.986 37.025 38.000 0.019 0.000 1.044 201 I HN 0.138 nan 8.210 nan 0.000 0.399 202 L N 0.387 121.412 121.223 -0.331 0.000 1.943 202 L HA -0.188 4.159 4.340 0.010 0.000 0.215 202 L C -0.060 176.294 176.870 -0.861 0.000 1.074 202 L CA 2.035 56.491 54.840 -0.639 0.000 0.759 202 L CB -2.208 39.517 42.059 -0.557 0.000 0.888 202 L HN 0.131 nan 8.230 nan 0.000 0.433 203 P HA -0.242 nan 4.420 nan 0.000 0.217 203 P C 1.784 178.686 177.300 -0.662 0.000 1.148 203 P CA 1.673 64.535 63.100 -0.396 0.000 0.834 203 P CB -0.094 31.534 31.700 -0.121 0.000 0.783 204 M N -1.614 117.438 119.600 -0.914 0.000 2.254 204 M HA -0.107 4.379 4.480 0.010 0.000 0.265 204 M C 1.822 177.778 176.300 -0.574 0.000 1.066 204 M CA 1.566 56.303 55.300 -0.937 0.000 1.123 204 M CB -0.514 31.611 32.600 -0.792 0.000 1.388 204 M HN -0.063 nan 8.290 nan 0.000 0.425 205 L N -0.527 120.339 121.223 -0.595 0.000 2.005 205 L HA -0.212 4.134 4.340 0.010 0.000 0.207 205 L C 2.290 178.615 176.870 -0.908 0.000 1.072 205 L CA 1.541 55.929 54.840 -0.752 0.000 0.744 205 L CB -0.788 40.922 42.059 -0.582 0.000 0.895 205 L HN 0.263 nan 8.230 nan 0.000 0.433 206 F N 0.589 120.246 119.950 -0.489 0.000 2.087 206 F HA -0.360 4.173 4.527 0.010 0.000 0.299 206 F C 2.544 178.163 175.800 -0.302 0.000 1.100 206 F CA 1.487 59.333 58.000 -0.257 0.000 1.226 206 F CB -0.518 38.425 39.000 -0.095 0.000 0.983 206 F HN 0.166 nan 8.300 nan 0.000 0.479 207 I N -0.765 119.737 120.570 -0.114 0.000 2.286 207 I HA -0.246 3.930 4.170 0.010 0.000 0.248 207 I C 2.324 178.279 176.117 -0.269 0.000 1.115 207 I CA 1.391 62.631 61.300 -0.101 0.000 1.392 207 I CB -0.775 37.218 38.000 -0.011 0.000 1.065 207 I HN 0.167 nan 8.210 nan 0.000 0.418 208 L N 0.571 121.469 121.223 -0.542 0.000 2.127 208 L HA -0.142 4.204 4.340 0.010 0.000 0.211 208 L C 2.118 178.261 176.870 -1.213 0.000 1.089 208 L CA 1.866 56.122 54.840 -0.973 0.000 0.757 208 L CB -0.591 40.767 42.059 -1.170 0.000 0.899 208 L HN 0.128 nan 8.230 nan 0.000 0.434 209 F N 0.092 119.628 119.950 -0.690 0.000 2.053 209 F HA -0.057 4.476 4.527 0.009 0.000 0.292 209 F C 2.421 178.041 175.800 -0.300 0.000 1.125 209 F CA 1.140 58.841 58.000 -0.497 0.000 1.193 209 F CB -1.257 37.700 39.000 -0.073 0.000 0.996 209 F HN -0.058 nan 8.300 nan 0.000 0.470 210 I N 0.276 120.854 120.570 0.014 0.000 2.182 210 I HA -0.437 3.740 4.170 0.010 0.000 0.248 210 I C 2.689 178.755 176.117 -0.085 0.000 1.073 210 I CA 1.829 63.114 61.300 -0.024 0.000 1.335 210 I CB -0.976 37.009 38.000 -0.024 0.000 1.031 210 I HN 0.294 nan 8.210 nan 0.000 0.420 211 S N 1.984 117.543 115.700 -0.235 0.000 2.368 211 S HA -0.234 4.243 4.470 0.010 0.000 0.226 211 S C 1.423 175.914 174.600 -0.182 0.000 1.044 211 S CA 2.043 60.077 58.200 -0.278 0.000 1.062 211 S CB -0.617 62.176 63.200 -0.679 0.000 0.931 211 S HN 0.679 nan 8.310 nan 0.000 0.440 212 W N 0.768 121.913 121.300 -0.259 0.000 3.194 212 W HA 0.595 5.260 4.660 0.009 0.000 0.408 212 W C 1.453 177.828 176.519 -0.240 0.000 1.072 212 W CA -0.586 56.452 57.345 -0.512 0.000 1.953 212 W CB -1.518 27.618 29.460 -0.540 0.000 1.091 212 W HN 0.069 nan 8.180 nan 0.000 0.699 213 T N 1.595 116.263 114.554 0.190 0.000 2.803 213 T HA -0.117 4.239 4.350 0.010 0.000 0.269 213 T C 1.867 176.719 174.700 0.253 0.000 1.052 213 T CA 2.250 64.445 62.100 0.157 0.000 1.136 213 T CB -0.231 68.657 68.868 0.034 0.000 0.864 213 T HN 0.312 nan 8.240 nan 0.000 0.467 214 A N -0.476 122.393 122.820 0.081 0.000 2.247 214 A HA 0.235 4.561 4.320 0.010 0.000 0.205 214 A C 1.524 179.228 177.584 0.201 0.000 1.261 214 A CA 0.291 52.389 52.037 0.102 0.000 0.853 214 A CB -1.021 17.998 19.000 0.031 0.000 0.793 214 A HN 0.674 nan 8.150 nan 0.000 0.487 215 F N -1.857 118.278 119.950 0.308 0.000 2.262 215 F HA -0.046 4.486 4.527 0.008 0.000 0.292 215 F C 1.491 177.274 175.800 -0.029 0.000 1.081 215 F CA -0.197 57.819 58.000 0.027 0.000 1.355 215 F CB -0.006 38.855 39.000 -0.232 0.000 1.069 215 F HN 0.441 nan 8.300 nan 0.000 0.506 216 W N 1.599 123.008 121.300 0.181 0.000 3.314 216 W HA 0.201 4.866 4.660 0.008 0.000 0.413 216 W C 0.421 176.986 176.519 0.076 0.000 1.007 216 W CA 0.135 57.537 57.345 0.096 0.000 1.881 216 W CB -0.383 29.118 29.460 0.069 0.000 0.928 216 W HN -0.154 nan 8.180 nan 0.000 0.818 217 S N -0.740 115.114 115.700 0.257 0.000 2.564 217 S HA 0.472 4.949 4.470 0.010 0.000 0.274 217 S C 0.528 175.214 174.600 0.144 0.000 1.124 217 S CA -0.350 57.960 58.200 0.183 0.000 0.869 217 S CB 1.859 65.161 63.200 0.171 0.000 1.105 217 S HN -0.007 nan 8.310 nan 0.000 0.472 218 T N 0.937 115.565 114.554 0.124 0.000 2.975 218 T HA 0.171 4.527 4.350 0.010 0.000 0.261 218 T C 0.442 175.233 174.700 0.152 0.000 0.984 218 T CA 0.113 62.285 62.100 0.119 0.000 0.911 218 T CB 0.059 68.977 68.868 0.083 0.000 1.127 218 T HN 0.721 nan 8.240 nan 0.000 0.514 219 S N 1.908 117.691 115.700 0.138 0.000 2.465 219 S HA 0.217 4.693 4.470 0.010 0.000 0.280 219 S C 0.696 175.403 174.600 0.178 0.000 1.232 219 S CA -0.680 57.605 58.200 0.143 0.000 1.066 219 S CB 0.432 63.688 63.200 0.093 0.000 0.929 219 S HN 0.270 nan 8.310 nan 0.000 0.494 220 Y N 2.990 123.315 120.300 0.042 0.000 2.220 220 Y HA -0.027 4.526 4.550 0.005 0.000 0.291 220 Y C 2.314 178.188 175.900 -0.043 0.000 1.129 220 Y CA 1.731 59.798 58.100 -0.055 0.000 1.161 220 Y CB -0.372 37.909 38.460 -0.298 0.000 0.997 220 Y HN 0.781 nan 8.280 nan 0.000 0.522 221 E N 0.510 120.700 120.200 -0.018 0.000 2.097 221 E HA -0.208 4.148 4.350 0.010 0.000 0.196 221 E C 1.899 178.443 176.600 -0.094 0.000 1.000 221 E CA 1.501 57.849 56.400 -0.086 0.000 0.804 221 E CB -0.397 29.301 29.700 -0.003 0.000 0.740 221 E HN 0.485 nan 8.360 nan 0.000 0.454 222 A N -0.250 122.550 122.820 -0.032 0.000 2.308 222 A HA 0.096 4.422 4.320 0.010 0.000 0.217 222 A C 1.514 179.090 177.584 -0.014 0.000 1.216 222 A CA 0.106 52.133 52.037 -0.017 0.000 0.864 222 A CB 0.008 19.018 19.000 0.017 0.000 0.902 222 A HN 0.085 nan 8.150 nan 0.000 0.499 223 N N -0.504 118.178 118.700 -0.031 0.000 2.415 223 N HA -0.023 4.723 4.740 0.010 0.000 0.174 223 N C 1.746 177.212 175.510 -0.072 0.000 1.048 223 N CA 1.417 54.465 53.050 -0.003 0.000 0.895 223 N CB 0.325 38.867 38.487 0.092 0.000 1.036 223 N HN 0.413 nan 8.380 nan 0.000 0.449 224 V N -2.226 117.565 119.914 -0.205 0.000 2.374 224 V HA 0.025 4.152 4.120 0.010 0.000 0.241 224 V C 1.748 177.776 176.094 -0.111 0.000 1.034 224 V CA 1.424 63.599 62.300 -0.209 0.000 1.037 224 V CB -1.239 30.345 31.823 -0.398 0.000 0.682 224 V HN 0.009 nan 8.190 nan 0.000 0.463 225 T N 1.286 115.775 114.554 -0.108 0.000 2.946 225 T HA -0.078 4.279 4.350 0.010 0.000 0.270 225 T C 1.504 176.187 174.700 -0.029 0.000 1.129 225 T CA 1.858 63.924 62.100 -0.057 0.000 1.103 225 T CB -0.323 68.516 68.868 -0.047 0.000 0.839 225 T HN 0.314 nan 8.240 nan 0.000 0.544 226 L N 0.024 121.229 121.223 -0.029 0.000 2.639 226 L HA 0.142 4.488 4.340 0.010 0.000 0.183 226 L C 2.523 179.397 176.870 0.008 0.000 1.308 226 L CA 0.840 55.675 54.840 -0.008 0.000 0.875 226 L CB -0.930 41.127 42.059 -0.002 0.000 1.189 226 L HN 0.063 nan 8.230 nan 0.000 0.523 227 V N -0.052 119.867 119.914 0.008 0.000 2.380 227 V HA -0.260 3.867 4.120 0.010 0.000 0.251 227 V C 2.540 178.708 176.094 0.122 0.000 1.063 227 V CA 1.447 63.775 62.300 0.047 0.000 1.055 227 V CB -0.778 31.080 31.823 0.058 0.000 0.657 227 V HN 0.254 nan 8.190 nan 0.000 0.455 228 V N -0.272 119.679 119.914 0.062 0.000 2.283 228 V HA -0.192 3.934 4.120 0.010 0.000 0.243 228 V C 2.604 178.728 176.094 0.050 0.000 1.039 228 V CA 2.144 64.478 62.300 0.057 0.000 1.016 228 V CB -0.567 31.260 31.823 0.006 0.000 0.650 228 V HN 0.550 nan 8.190 nan 0.000 0.449 229 S N 0.520 116.238 115.700 0.029 0.000 2.392 229 S HA -0.272 4.204 4.470 0.010 0.000 0.232 229 S C 2.103 176.734 174.600 0.051 0.000 1.041 229 S CA 2.245 60.462 58.200 0.027 0.000 1.026 229 S CB -0.492 62.716 63.200 0.014 0.000 0.845 229 S HN 0.899 nan 8.310 nan 0.000 0.465 230 T N 0.184 114.796 114.554 0.096 0.000 2.896 230 T HA 0.087 4.443 4.350 0.010 0.000 0.263 230 T C 1.734 176.507 174.700 0.122 0.000 1.050 230 T CA 0.781 62.974 62.100 0.155 0.000 1.140 230 T CB -0.505 68.491 68.868 0.213 0.000 0.877 230 T HN 0.211 nan 8.240 nan 0.000 0.457 231 L N 1.210 122.471 121.223 0.064 0.000 2.012 231 L HA 0.066 4.412 4.340 0.010 0.000 0.210 231 L C 2.370 179.142 176.870 -0.163 0.000 1.073 231 L CA 1.350 55.969 54.840 -0.369 0.000 0.748 231 L CB -0.929 41.037 42.059 -0.155 0.000 0.891 231 L HN 0.308 nan 8.230 nan 0.000 0.431 232 I N -0.286 120.262 120.570 -0.035 0.000 2.074 232 I HA -0.452 3.724 4.170 0.010 0.000 0.238 232 I C 2.484 178.599 176.117 -0.003 0.000 1.037 232 I CA 1.921 63.217 61.300 -0.007 0.000 1.301 232 I CB -0.645 37.357 38.000 0.003 0.000 1.016 232 I HN 0.442 nan 8.210 nan 0.000 0.400 233 A N -0.801 122.032 122.820 0.022 0.000 2.084 233 A HA -0.316 4.010 4.320 0.010 0.000 0.221 233 A C 2.012 179.689 177.584 0.155 0.000 1.161 233 A CA 2.148 54.228 52.037 0.072 0.000 0.653 233 A CB -0.987 18.085 19.000 0.121 0.000 0.802 233 A HN 0.652 nan 8.150 nan 0.000 0.457 234 H N -0.228 118.802 119.070 -0.067 0.000 2.333 234 H HA 0.011 4.573 4.556 0.010 0.000 0.302 234 H C 1.733 177.000 175.328 -0.101 0.000 1.075 234 H CA 1.867 57.822 56.048 -0.155 0.000 1.348 234 H CB -0.232 29.165 29.762 -0.608 0.000 1.393 234 H HN 0.419 nan 8.280 nan 0.000 0.509 235 I N 0.474 121.013 120.570 -0.051 0.000 2.151 235 I HA -0.338 3.839 4.170 0.010 0.000 0.243 235 I C 2.603 178.679 176.117 -0.068 0.000 1.080 235 I CA 1.349 62.654 61.300 0.008 0.000 1.339 235 I CB -0.545 37.496 38.000 0.069 0.000 1.039 235 I HN 0.419 nan 8.210 nan 0.000 0.409 236 A N -0.175 122.586 122.820 -0.098 0.000 2.131 236 A HA -0.176 4.150 4.320 0.010 0.000 0.220 236 A C 1.964 179.321 177.584 -0.378 0.000 1.158 236 A CA 1.544 53.453 52.037 -0.213 0.000 0.665 236 A CB -0.765 18.091 19.000 -0.240 0.000 0.795 236 A HN 0.404 nan 8.150 nan 0.000 0.460 237 F N -1.106 118.705 119.950 -0.232 0.000 2.274 237 F HA 0.068 4.601 4.527 0.010 0.000 0.288 237 F C 2.068 177.717 175.800 -0.251 0.000 1.069 237 F CA 0.944 58.788 58.000 -0.260 0.000 1.343 237 F CB -0.538 38.260 39.000 -0.337 0.000 1.089 237 F HN 0.276 nan 8.300 nan 0.000 0.517 238 N N 0.731 119.337 118.700 -0.156 0.000 2.132 238 N HA -0.235 4.511 4.740 0.010 0.000 0.191 238 N C 1.687 177.181 175.510 -0.028 0.000 1.015 238 N CA 1.472 54.476 53.050 -0.077 0.000 0.864 238 N CB -0.221 38.278 38.487 0.020 0.000 1.006 238 N HN 0.175 nan 8.380 nan 0.000 0.430 239 I N -0.479 120.057 120.570 -0.057 0.000 2.333 239 I HA -0.113 4.063 4.170 0.010 0.000 0.246 239 I C 1.879 177.942 176.117 -0.089 0.000 1.106 239 I CA 0.343 61.605 61.300 -0.063 0.000 1.411 239 I CB -0.199 37.757 38.000 -0.073 0.000 1.082 239 I HN 0.233 nan 8.210 nan 0.000 0.420 240 L N -0.324 120.821 121.223 -0.130 0.000 2.081 240 L HA -0.204 4.142 4.340 0.010 0.000 0.212 240 L C 2.263 179.081 176.870 -0.086 0.000 1.080 240 L CA 1.858 56.615 54.840 -0.138 0.000 0.754 240 L CB -0.376 41.556 42.059 -0.211 0.000 0.893 240 L HN 0.053 nan 8.230 nan 0.000 0.433 241 V N -0.973 118.912 119.914 -0.050 0.000 2.426 241 V HA -0.160 3.967 4.120 0.010 0.000 0.242 241 V C 2.381 178.434 176.094 -0.068 0.000 1.036 241 V CA 1.419 63.709 62.300 -0.017 0.000 1.044 241 V CB -0.388 31.463 31.823 0.047 0.000 0.688 241 V HN 0.528 nan 8.190 nan 0.000 0.462 242 E N -0.316 119.847 120.200 -0.062 0.000 2.331 242 E HA -0.232 4.124 4.350 0.010 0.000 0.199 242 E C 2.076 178.609 176.600 -0.111 0.000 1.008 242 E CA 1.579 57.927 56.400 -0.087 0.000 0.843 242 E CB 0.055 29.728 29.700 -0.045 0.000 0.761 242 E HN 0.556 nan 8.360 nan 0.000 0.507 243 T N 0.259 114.755 114.554 -0.097 0.000 2.781 243 T HA 0.001 4.357 4.350 0.010 0.000 0.252 243 T C 1.204 175.841 174.700 -0.105 0.000 1.039 243 T CA 0.450 62.495 62.100 -0.092 0.000 1.147 243 T CB -0.042 68.780 68.868 -0.077 0.000 0.865 243 T HN 0.142 nan 8.240 nan 0.000 0.423 244 N N 1.720 120.360 118.700 -0.101 0.000 2.542 244 N HA 0.154 4.900 4.740 0.010 0.000 0.234 244 N C -1.114 174.284 175.510 -0.186 0.000 1.257 244 N CA 0.168 53.165 53.050 -0.088 0.000 0.883 244 N CB 0.012 38.482 38.487 -0.030 0.000 1.197 244 N HN 0.178 nan 8.380 nan 0.000 0.488 245 L N 0.430 121.490 121.223 -0.272 0.000 2.556 245 L HA 0.471 4.817 4.340 0.010 0.000 0.257 245 L C -2.367 174.268 176.870 -0.391 0.000 0.955 245 L CA -1.693 52.850 54.840 -0.495 0.000 0.850 245 L CB 2.603 44.274 42.059 -0.647 0.000 1.398 245 L HN -0.062 nan 8.230 nan 0.000 0.412 246 P HA 0.290 nan 4.420 nan 0.000 0.279 246 P C -1.156 176.006 177.300 -0.231 0.000 1.276 246 P CA -0.613 62.331 63.100 -0.261 0.000 0.801 246 P CB 0.654 32.260 31.700 -0.157 0.000 1.127 247 K N 1.046 121.363 120.400 -0.137 0.000 2.155 247 K HA 0.154 4.480 4.320 0.010 0.000 0.240 247 K C 0.371 176.886 176.600 -0.142 0.000 1.193 247 K CA 0.130 56.341 56.287 -0.127 0.000 1.104 247 K CB -1.329 31.125 32.500 -0.078 0.000 1.558 247 K HN 0.517 nan 8.250 nan 0.000 0.313 248 T N -0.511 113.889 114.554 -0.256 0.000 2.940 248 T HA 0.149 4.505 4.350 0.010 0.000 0.309 248 T C -1.087 173.412 174.700 -0.335 0.000 1.056 248 T CA -0.954 60.875 62.100 -0.452 0.000 1.137 248 T CB 0.826 69.102 68.868 -0.986 0.000 0.976 248 T HN 0.243 nan 8.240 nan 0.000 0.547 249 P HA 0.184 nan 4.420 nan 0.000 0.261 249 P C -0.474 176.865 177.300 0.066 0.000 1.268 249 P CA -0.029 63.065 63.100 -0.010 0.000 0.833 249 P CB -0.242 31.521 31.700 0.105 0.000 1.231 250 Y N -2.354 117.975 120.300 0.049 0.000 2.833 250 Y HA 0.788 5.344 4.550 0.010 0.000 0.319 250 Y C -0.206 175.736 175.900 0.070 0.000 1.254 250 Y CA -2.264 55.871 58.100 0.058 0.000 1.138 250 Y CB 0.147 38.643 38.460 0.060 0.000 1.352 250 Y HN -0.349 nan 8.280 nan 0.000 0.546 251 M N 2.196 121.998 119.600 0.336 0.000 2.238 251 M HA 0.434 4.920 4.480 0.010 0.000 0.350 251 M C -0.694 175.820 176.300 0.357 0.000 1.138 251 M CA -0.398 55.058 55.300 0.260 0.000 1.040 251 M CB 1.304 34.072 32.600 0.280 0.000 1.639 251 M HN 0.844 nan 8.290 nan 0.000 0.451 252 T N 2.954 117.663 114.554 0.258 0.000 2.748 252 T HA 0.075 4.432 4.350 0.010 0.000 0.304 252 T C 0.594 175.588 174.700 0.490 0.000 1.041 252 T CA -0.205 62.085 62.100 0.318 0.000 1.033 252 T CB 0.289 69.310 68.868 0.254 0.000 0.995 252 T HN 0.685 nan 8.240 nan 0.000 0.536 253 Y N 1.731 122.271 120.300 0.400 0.000 2.114 253 Y HA -0.098 4.458 4.550 0.011 0.000 0.284 253 Y C 2.750 178.982 175.900 0.553 0.000 1.119 253 Y CA 2.201 60.756 58.100 0.758 0.000 1.108 253 Y CB -1.225 37.657 38.460 0.703 0.000 0.995 253 Y HN 0.755 nan 8.280 nan 0.000 0.491 254 T N -1.191 113.589 114.554 0.376 0.000 2.929 254 T HA -0.066 4.290 4.350 0.010 0.000 0.271 254 T C 2.053 176.851 174.700 0.164 0.000 1.085 254 T CA 0.980 63.188 62.100 0.182 0.000 1.125 254 T CB -1.031 68.052 68.868 0.358 0.000 0.874 254 T HN 0.507 nan 8.240 nan 0.000 0.494 255 G N 0.915 109.850 108.800 0.225 0.000 2.448 255 G HA2 0.180 4.147 3.960 0.010 0.000 0.218 255 G HA3 0.180 4.147 3.960 0.010 0.000 0.218 255 G C 1.615 176.638 174.900 0.204 0.000 1.135 255 G CA 0.570 45.784 45.100 0.190 0.000 0.784 255 G HN 0.632 nan 8.290 nan 0.000 0.543 256 A N 1.772 124.704 122.820 0.186 0.000 1.823 256 A HA 0.093 4.419 4.320 0.010 0.000 0.214 256 A C 2.404 180.037 177.584 0.082 0.000 1.225 256 A CA 1.378 53.489 52.037 0.123 0.000 0.604 256 A CB -0.668 18.363 19.000 0.052 0.000 0.878 256 A HN 0.644 nan 8.150 nan 0.000 0.450 257 I N -2.082 118.423 120.570 -0.108 0.000 2.315 257 I HA -0.212 3.965 4.170 0.010 0.000 0.251 257 I C 2.187 178.317 176.117 0.021 0.000 1.125 257 I CA 1.795 63.016 61.300 -0.131 0.000 1.392 257 I CB -0.348 37.477 38.000 -0.290 0.000 1.065 257 I HN 0.327 nan 8.210 nan 0.000 0.424 258 I N 0.114 120.737 120.570 0.088 0.000 2.493 258 I HA -0.233 3.943 4.170 0.010 0.000 0.254 258 I C 2.310 178.604 176.117 0.295 0.000 1.160 258 I CA 1.429 62.826 61.300 0.162 0.000 1.445 258 I CB -0.003 38.068 38.000 0.119 0.000 1.086 258 I HN 0.356 nan 8.210 nan 0.000 0.433 259 F N 0.437 120.496 119.950 0.181 0.000 2.262 259 F HA -0.113 4.421 4.527 0.011 0.000 0.292 259 F C 2.370 178.292 175.800 0.203 0.000 1.081 259 F CA 0.906 59.082 58.000 0.294 0.000 1.355 259 F CB -0.134 38.988 39.000 0.203 0.000 1.069 259 F HN -0.119 nan 8.300 nan 0.000 0.506 260 M N 0.487 120.292 119.600 0.341 0.000 2.260 260 M HA -0.217 4.269 4.480 0.010 0.000 0.261 260 M C 1.791 178.075 176.300 -0.026 0.000 1.066 260 M CA 1.533 56.919 55.300 0.143 0.000 1.082 260 M CB -0.427 32.175 32.600 0.004 0.000 1.388 260 M HN 0.231 nan 8.290 nan 0.000 0.419 261 I N -0.080 120.458 120.570 -0.054 0.000 2.142 261 I HA -0.291 3.885 4.170 0.010 0.000 0.240 261 I C 2.163 178.205 176.117 -0.126 0.000 1.078 261 I CA 1.480 62.681 61.300 -0.164 0.000 1.343 261 I CB -1.919 35.887 38.000 -0.324 0.000 1.046 261 I HN 0.257 nan 8.210 nan 0.000 0.405 262 Y N 0.872 121.025 120.300 -0.244 0.000 2.172 262 Y HA -0.286 4.270 4.550 0.010 0.000 0.280 262 Y C 2.442 178.330 175.900 -0.020 0.000 1.209 262 Y CA 1.385 59.335 58.100 -0.249 0.000 1.171 262 Y CB -0.658 37.561 38.460 -0.402 0.000 0.965 262 Y HN 0.096 nan 8.280 nan 0.000 0.520 263 L N -1.995 119.327 121.223 0.165 0.000 2.027 263 L HA -0.194 4.152 4.340 0.010 0.000 0.206 263 L C 2.015 179.124 176.870 0.399 0.000 1.074 263 L CA 1.539 56.544 54.840 0.276 0.000 0.745 263 L CB -1.785 40.455 42.059 0.302 0.000 0.898 263 L HN 0.145 nan 8.230 nan 0.000 0.433 264 F N -1.811 118.166 119.950 0.044 0.000 2.722 264 F HA -0.132 4.401 4.527 0.010 0.000 0.298 264 F C 2.124 177.880 175.800 -0.074 0.000 1.175 264 F CA 0.276 58.221 58.000 -0.092 0.000 1.462 264 F CB -0.953 38.029 39.000 -0.031 0.000 1.111 264 F HN 0.076 nan 8.300 nan 0.000 0.592 265 Y N -2.799 117.585 120.300 0.141 0.000 2.441 265 Y HA -0.032 4.524 4.550 0.010 0.000 0.288 265 Y C 2.240 178.251 175.900 0.185 0.000 1.118 265 Y CA 0.441 58.601 58.100 0.101 0.000 1.215 265 Y CB -0.533 37.932 38.460 0.009 0.000 1.118 265 Y HN -0.005 nan 8.280 nan 0.000 0.547 266 F N 0.328 120.423 119.950 0.241 0.000 2.113 266 F HA -0.173 4.361 4.527 0.013 0.000 0.297 266 F C 2.323 178.233 175.800 0.183 0.000 1.103 266 F CA 1.714 59.819 58.000 0.174 0.000 1.248 266 F CB -0.555 38.517 39.000 0.119 0.000 0.999 266 F HN -0.107 nan 8.300 nan 0.000 0.475 267 V N -1.253 118.829 119.914 0.280 0.000 2.719 267 V HA 0.032 4.158 4.120 0.010 0.000 0.252 267 V C 2.343 178.722 176.094 0.475 0.000 1.065 267 V CA 1.139 63.595 62.300 0.260 0.000 1.086 267 V CB -1.774 30.164 31.823 0.193 0.000 0.700 267 V HN 0.332 nan 8.190 nan 0.000 0.467 268 A N 0.854 123.995 122.820 0.535 0.000 1.851 268 A HA -0.125 4.201 4.320 0.010 0.000 0.216 268 A C 2.424 180.218 177.584 0.349 0.000 1.195 268 A CA 2.439 54.889 52.037 0.689 0.000 0.622 268 A CB -1.097 18.176 19.000 0.454 0.000 0.831 268 A HN 0.408 nan 8.150 nan 0.000 0.444 269 V N 0.348 120.371 119.914 0.183 0.000 2.287 269 V HA -0.273 3.853 4.120 0.010 0.000 0.248 269 V C 2.465 178.572 176.094 0.022 0.000 1.053 269 V CA 1.925 64.266 62.300 0.069 0.000 1.027 269 V CB -0.650 31.157 31.823 -0.027 0.000 0.646 269 V HN 0.527 nan 8.190 nan 0.000 0.447 270 I N -0.032 120.493 120.570 -0.075 0.000 2.145 270 I HA -0.247 3.929 4.170 0.010 0.000 0.244 270 I C 2.615 178.766 176.117 0.056 0.000 1.075 270 I CA 1.901 63.163 61.300 -0.064 0.000 1.332 270 I CB -1.122 36.851 38.000 -0.046 0.000 1.033 270 I HN 0.497 nan 8.210 nan 0.000 0.410 271 E N 1.030 121.312 120.200 0.135 0.000 2.015 271 E HA -0.169 4.187 4.350 0.010 0.000 0.191 271 E C 2.258 178.940 176.600 0.136 0.000 0.991 271 E CA 2.456 58.922 56.400 0.109 0.000 0.802 271 E CB -0.268 29.482 29.700 0.084 0.000 0.759 271 E HN 0.337 nan 8.360 nan 0.000 0.447 272 V N -0.235 119.810 119.914 0.218 0.000 2.380 272 V HA -0.226 3.900 4.120 0.010 0.000 0.251 272 V C 2.450 178.690 176.094 0.242 0.000 1.063 272 V CA 2.420 64.868 62.300 0.247 0.000 1.055 272 V CB -1.589 30.395 31.823 0.269 0.000 0.657 272 V HN 0.134 nan 8.190 nan 0.000 0.455 273 T N -0.502 114.180 114.554 0.213 0.000 2.788 273 T HA -0.090 4.266 4.350 0.010 0.000 0.268 273 T C 1.797 176.518 174.700 0.035 0.000 1.044 273 T CA 1.873 64.059 62.100 0.143 0.000 1.139 273 T CB -0.075 68.856 68.868 0.106 0.000 0.867 273 T HN 0.354 nan 8.240 nan 0.000 0.454 274 V N 0.969 120.920 119.914 0.062 0.000 3.307 274 V HA 0.111 4.237 4.120 0.010 0.000 0.253 274 V C 2.181 178.302 176.094 0.045 0.000 1.149 274 V CA 0.654 62.989 62.300 0.059 0.000 1.112 274 V CB -0.114 31.735 31.823 0.043 0.000 0.777 274 V HN 0.451 nan 8.190 nan 0.000 0.464 275 Q N -0.839 118.989 119.800 0.047 0.000 2.615 275 Q HA -0.241 4.105 4.340 0.010 0.000 0.220 275 Q C 1.465 177.496 176.000 0.050 0.000 0.981 275 Q CA 1.671 57.494 55.803 0.034 0.000 0.939 275 Q CB 0.013 28.778 28.738 0.046 0.000 0.982 275 Q HN 0.870 nan 8.270 nan 0.000 0.550 276 H N -1.901 117.106 119.070 -0.105 0.000 2.067 276 H HA 0.016 4.576 4.556 0.007 0.000 0.220 276 H C 0.549 175.813 175.328 -0.106 0.000 0.883 276 H CA 0.137 56.081 56.048 -0.173 0.000 1.042 276 H CB -0.241 29.250 29.762 -0.451 0.000 1.305 276 H HN 0.221 nan 8.280 nan 0.000 0.430 277 Y N 0.397 120.638 120.300 -0.099 0.000 2.751 277 Y HA 0.011 4.567 4.550 0.010 0.000 0.310 277 Y C 1.011 176.849 175.900 -0.103 0.000 1.176 277 Y CA 0.733 58.769 58.100 -0.107 0.000 1.360 277 Y CB 0.138 38.570 38.460 -0.047 0.000 0.999 277 Y HN 0.325 nan 8.280 nan 0.000 0.532 278 L N -1.006 120.156 121.223 -0.102 0.000 3.039 278 L HA 0.236 4.582 4.340 0.010 0.000 0.269 278 L C 1.478 178.260 176.870 -0.147 0.000 1.169 278 L CA 0.281 55.048 54.840 -0.121 0.000 0.986 278 L CB 0.131 42.162 42.059 -0.046 0.000 1.377 278 L HN -0.091 nan 8.230 nan 0.000 0.575 279 K N -1.218 119.073 120.400 -0.181 0.000 2.367 279 K HA 0.103 4.430 4.320 0.010 0.000 0.195 279 K C 1.599 178.061 176.600 -0.231 0.000 1.060 279 K CA 1.031 57.214 56.287 -0.174 0.000 1.022 279 K CB 0.624 33.046 32.500 -0.130 0.000 0.894 279 K HN 0.255 nan 8.250 nan 0.000 0.540 280 V N -0.890 118.825 119.914 -0.332 0.000 2.599 280 V HA 0.097 4.224 4.120 0.010 0.000 0.245 280 V C 0.364 176.290 176.094 -0.281 0.000 1.046 280 V CA 0.245 62.356 62.300 -0.315 0.000 1.065 280 V CB -0.185 31.410 31.823 -0.379 0.000 0.703 280 V HN 0.016 nan 8.190 nan 0.000 0.464 281 E N 2.234 122.225 120.200 -0.349 0.000 2.328 281 E HA 0.166 4.522 4.350 0.010 0.000 0.265 281 E C 0.090 176.568 176.600 -0.203 0.000 1.057 281 E CA 0.202 56.417 56.400 -0.309 0.000 0.916 281 E CB 1.099 30.569 29.700 -0.382 0.000 0.993 281 E HN 0.387 nan 8.360 nan 0.000 0.446 282 S N 3.363 118.970 115.700 -0.155 0.000 3.716 282 S HA -0.055 4.421 4.470 0.010 0.000 0.254 282 S C 0.671 175.210 174.600 -0.101 0.000 1.209 282 S CA 0.438 58.568 58.200 -0.116 0.000 1.026 282 S CB -0.315 62.830 63.200 -0.091 0.000 1.625 282 S HN 0.393 nan 8.310 nan 0.000 0.500 283 Q N 1.871 121.606 119.800 -0.108 0.000 2.141 283 Q HA 0.201 4.547 4.340 0.010 0.000 0.295 283 Q C -2.279 173.670 176.000 -0.085 0.000 0.870 283 Q CA -1.117 54.632 55.803 -0.090 0.000 1.096 283 Q CB 0.539 29.220 28.738 -0.094 0.000 1.288 283 Q HN 0.271 nan 8.270 nan 0.000 0.418 284 P HA -0.114 nan 4.420 nan 0.000 0.226 284 P C 0.983 178.243 177.300 -0.068 0.000 1.146 284 P CA 1.256 64.312 63.100 -0.073 0.000 0.773 284 P CB 0.149 31.810 31.700 -0.065 0.000 0.772 285 A N 0.319 123.100 122.820 -0.065 0.000 1.863 285 A HA -0.320 4.006 4.320 0.010 0.000 0.218 285 A C 2.387 179.929 177.584 -0.069 0.000 1.233 285 A CA 2.503 54.503 52.037 -0.062 0.000 0.655 285 A CB -1.247 17.719 19.000 -0.057 0.000 0.839 285 A HN 0.050 nan 8.150 nan 0.000 0.454 286 R N -0.834 119.624 120.500 -0.071 0.000 2.062 286 R HA 0.056 4.402 4.340 0.010 0.000 0.231 286 R C 2.481 178.730 176.300 -0.086 0.000 1.136 286 R CA 1.795 57.850 56.100 -0.075 0.000 0.948 286 R CB -0.981 29.279 30.300 -0.067 0.000 0.845 286 R HN 0.503 nan 8.270 nan 0.000 0.430 287 A N 0.396 123.167 122.820 -0.080 0.000 1.881 287 A HA -0.231 4.095 4.320 0.010 0.000 0.219 287 A C 2.198 179.723 177.584 -0.099 0.000 1.215 287 A CA 2.321 54.310 52.037 -0.080 0.000 0.648 287 A CB -1.325 17.635 19.000 -0.067 0.000 0.832 287 A HN 0.468 nan 8.150 nan 0.000 0.455 288 A N -1.542 121.223 122.820 -0.093 0.000 2.239 288 A HA 0.211 4.537 4.320 0.010 0.000 0.209 288 A C 2.112 179.614 177.584 -0.135 0.000 1.171 288 A CA 1.545 53.517 52.037 -0.108 0.000 0.768 288 A CB -0.518 18.431 19.000 -0.084 0.000 0.790 288 A HN 0.501 nan 8.150 nan 0.000 0.478 289 S N -0.647 114.975 115.700 -0.131 0.000 2.398 289 S HA 0.066 4.542 4.470 0.010 0.000 0.220 289 S C 1.832 176.318 174.600 -0.189 0.000 1.046 289 S CA 0.606 58.720 58.200 -0.144 0.000 0.953 289 S CB -0.309 62.823 63.200 -0.113 0.000 0.856 289 S HN 0.510 nan 8.310 nan 0.000 0.506 290 I N 1.572 122.031 120.570 -0.184 0.000 2.099 290 I HA -0.220 3.956 4.170 0.010 0.000 0.239 290 I C 2.450 178.353 176.117 -0.355 0.000 1.066 290 I CA 1.706 62.864 61.300 -0.237 0.000 1.324 290 I CB -0.849 37.040 38.000 -0.185 0.000 1.037 290 I HN 0.340 nan 8.210 nan 0.000 0.401 291 T N 0.313 114.679 114.554 -0.314 0.000 2.699 291 T HA -0.227 4.129 4.350 0.010 0.000 0.268 291 T C 2.065 176.441 174.700 -0.540 0.000 1.036 291 T CA 1.098 62.959 62.100 -0.398 0.000 1.147 291 T CB -0.310 68.433 68.868 -0.209 0.000 0.862 291 T HN 0.179 nan 8.240 nan 0.000 0.446 292 R N 1.080 121.332 120.500 -0.414 0.000 2.105 292 R HA 0.058 4.404 4.340 0.010 0.000 0.239 292 R C 2.620 178.641 176.300 -0.464 0.000 1.135 292 R CA 1.590 57.436 56.100 -0.424 0.000 0.967 292 R CB -0.989 29.144 30.300 -0.279 0.000 0.861 292 R HN 0.485 nan 8.270 nan 0.000 0.442 293 A N -0.033 122.524 122.820 -0.438 0.000 1.873 293 A HA -0.094 4.232 4.320 0.010 0.000 0.215 293 A C 2.243 179.479 177.584 -0.580 0.000 1.186 293 A CA 1.735 53.525 52.037 -0.413 0.000 0.616 293 A CB -0.549 18.253 19.000 -0.329 0.000 0.823 293 A HN 0.358 nan 8.150 nan 0.000 0.442 294 S N 0.229 115.389 115.700 -0.899 0.000 2.419 294 S HA -0.185 4.291 4.470 0.010 0.000 0.235 294 S C 1.715 175.595 174.600 -1.200 0.000 1.019 294 S CA 1.354 58.702 58.200 -1.421 0.000 0.982 294 S CB -0.393 61.303 63.200 -2.506 0.000 0.789 294 S HN 0.608 nan 8.310 nan 0.000 0.490 295 R N 0.065 120.005 120.500 -0.933 0.000 2.341 295 R HA 0.099 4.445 4.340 0.010 0.000 0.213 295 R C 1.040 177.207 176.300 -0.222 0.000 1.082 295 R CA 0.596 56.381 56.100 -0.526 0.000 1.017 295 R CB -0.114 29.645 30.300 -0.902 0.000 0.860 295 R HN 0.345 nan 8.270 nan 0.000 0.473 296 I N -1.443 118.956 120.570 -0.284 0.000 3.878 296 I HA 0.123 4.299 4.170 0.010 0.000 0.273 296 I C 2.098 178.146 176.117 -0.114 0.000 1.165 296 I CA 0.532 61.746 61.300 -0.144 0.000 1.360 296 I CB -1.084 36.844 38.000 -0.121 0.000 1.539 296 I HN -0.012 nan 8.210 nan 0.000 0.447 297 A N 1.368 124.085 122.820 -0.171 0.000 1.896 297 A HA -0.263 4.064 4.320 0.010 0.000 0.220 297 A C 2.314 179.977 177.584 0.132 0.000 1.206 297 A CA 1.982 53.988 52.037 -0.052 0.000 0.647 297 A CB -1.236 17.687 19.000 -0.128 0.000 0.828 297 A HN 0.362 nan 8.150 nan 0.000 0.455 298 F N -0.057 119.733 119.950 -0.267 0.000 2.014 298 F HA -0.117 4.416 4.527 0.011 0.000 0.295 298 F C -0.033 175.686 175.800 -0.136 0.000 1.145 298 F CA 1.291 59.112 58.000 -0.299 0.000 1.178 298 F CB -1.288 37.417 39.000 -0.491 0.000 0.972 298 F HN 0.184 nan 8.300 nan 0.000 0.476 299 P HA -0.161 nan 4.420 nan 0.000 0.216 299 P C 1.649 179.147 177.300 0.331 0.000 1.150 299 P CA 1.364 64.551 63.100 0.144 0.000 0.843 299 P CB -0.087 31.622 31.700 0.016 0.000 0.787 300 V N -0.471 119.565 119.914 0.204 0.000 2.244 300 V HA -0.186 3.940 4.120 0.010 0.000 0.244 300 V C 2.398 178.648 176.094 0.259 0.000 1.042 300 V CA 1.848 64.264 62.300 0.193 0.000 1.006 300 V CB -1.366 30.519 31.823 0.104 0.000 0.641 300 V HN -0.056 nan 8.190 nan 0.000 0.446 301 V N -0.496 119.588 119.914 0.282 0.000 2.867 301 V HA -0.239 3.887 4.120 0.010 0.000 0.260 301 V C 2.025 178.454 176.094 0.559 0.000 1.099 301 V CA 2.010 64.502 62.300 0.319 0.000 1.122 301 V CB -0.975 30.976 31.823 0.214 0.000 0.708 301 V HN 0.543 nan 8.190 nan 0.000 0.490 302 F N 0.548 120.847 119.950 0.583 0.000 2.094 302 F HA -0.038 4.496 4.527 0.011 0.000 0.291 302 F C 2.080 178.001 175.800 0.201 0.000 1.109 302 F CA 1.696 59.950 58.000 0.422 0.000 1.221 302 F CB -0.256 39.073 39.000 0.549 0.000 1.014 302 F HN 0.067 nan 8.300 nan 0.000 0.473 303 L N -0.234 121.194 121.223 0.342 0.000 2.187 303 L HA -0.186 4.160 4.340 0.010 0.000 0.213 303 L C 2.052 178.946 176.870 0.041 0.000 1.100 303 L CA 1.112 56.041 54.840 0.149 0.000 0.765 303 L CB -0.391 41.803 42.059 0.224 0.000 0.904 303 L HN 0.332 nan 8.230 nan 0.000 0.437 304 L N -0.364 120.911 121.223 0.088 0.000 2.023 304 L HA -0.038 4.308 4.340 0.010 0.000 0.205 304 L C 2.552 179.427 176.870 0.009 0.000 1.073 304 L CA 1.782 56.655 54.840 0.054 0.000 0.745 304 L CB -0.560 41.554 42.059 0.092 0.000 0.900 304 L HN 0.238 nan 8.230 nan 0.000 0.435 305 A N -1.322 121.505 122.820 0.011 0.000 2.168 305 A HA -0.142 4.184 4.320 0.010 0.000 0.215 305 A C 1.925 179.407 177.584 -0.170 0.000 1.152 305 A CA 1.601 53.616 52.037 -0.037 0.000 0.716 305 A CB -0.707 18.317 19.000 0.040 0.000 0.794 305 A HN 0.553 nan 8.150 nan 0.000 0.465 306 N N -0.600 117.942 118.700 -0.264 0.000 2.305 306 N HA 0.133 4.879 4.740 0.010 0.000 0.179 306 N C 1.428 176.872 175.510 -0.109 0.000 1.019 306 N CA 0.658 53.540 53.050 -0.280 0.000 0.869 306 N CB -0.151 38.081 38.487 -0.426 0.000 1.000 306 N HN 0.412 nan 8.380 nan 0.000 0.431 307 I N 0.493 121.021 120.570 -0.070 0.000 2.361 307 I HA -0.200 3.976 4.170 0.010 0.000 0.251 307 I C 1.150 177.286 176.117 0.033 0.000 1.133 307 I CA 0.506 61.797 61.300 -0.015 0.000 1.413 307 I CB 0.018 38.004 38.000 -0.023 0.000 1.073 307 I HN 0.190 nan 8.210 nan 0.000 0.424 308 I N -0.420 120.156 120.570 0.011 0.000 2.193 308 I HA -0.215 3.961 4.170 0.010 0.000 0.240 308 I C 2.360 178.521 176.117 0.073 0.000 1.084 308 I CA 1.437 62.769 61.300 0.052 0.000 1.365 308 I CB -1.181 36.832 38.000 0.021 0.000 1.064 308 I HN 0.155 nan 8.210 nan 0.000 0.410 309 L N 1.039 122.249 121.223 -0.021 0.000 1.988 309 L HA -0.090 4.256 4.340 0.010 0.000 0.207 309 L C 2.668 179.537 176.870 -0.001 0.000 1.071 309 L CA 2.171 56.953 54.840 -0.097 0.000 0.744 309 L CB -1.052 40.903 42.059 -0.173 0.000 0.893 309 L HN 0.225 nan 8.230 nan 0.000 0.433 310 A N -0.786 122.087 122.820 0.088 0.000 1.884 310 A HA -0.363 3.963 4.320 0.010 0.000 0.219 310 A C 2.331 179.980 177.584 0.108 0.000 1.197 310 A CA 2.433 54.538 52.037 0.114 0.000 0.637 310 A CB -1.421 17.555 19.000 -0.040 0.000 0.827 310 A HN 0.528 nan 8.150 nan 0.000 0.450 311 F N -0.148 119.806 119.950 0.006 0.000 2.216 311 F HA -0.110 4.423 4.527 0.010 0.000 0.300 311 F C 1.683 177.575 175.800 0.153 0.000 1.085 311 F CA 1.562 59.602 58.000 0.067 0.000 1.326 311 F CB -0.183 38.836 39.000 0.032 0.000 1.027 311 F HN 0.188 nan 8.300 nan 0.000 0.497 312 L N -0.763 120.492 121.223 0.053 0.000 2.362 312 L HA -0.113 4.233 4.340 0.010 0.000 0.219 312 L C 1.403 178.383 176.870 0.183 0.000 1.134 312 L CA 1.568 56.395 54.840 -0.022 0.000 0.807 312 L CB -1.017 41.011 42.059 -0.053 0.000 0.927 312 L HN 0.144 nan 8.230 nan 0.000 0.447 313 F N -2.670 117.379 119.950 0.165 0.000 2.490 313 F HA 0.142 4.675 4.527 0.010 0.000 0.280 313 F C 1.934 177.867 175.800 0.220 0.000 1.030 313 F CA 0.366 58.528 58.000 0.271 0.000 1.367 313 F CB -0.658 38.640 39.000 0.495 0.000 1.131 313 F HN -0.062 nan 8.300 nan 0.000 0.632 314 F N -0.128 119.851 119.950 0.048 0.000 2.383 314 F HA 0.266 4.799 4.527 0.010 0.000 0.287 314 F C 2.609 178.340 175.800 -0.115 0.000 1.069 314 F CA 0.859 58.813 58.000 -0.076 0.000 1.402 314 F CB -1.524 37.393 39.000 -0.138 0.000 1.116 314 F HN -0.070 nan 8.300 nan 0.000 0.549 315 G N -0.911 107.894 108.800 0.008 0.000 2.509 315 G HA2 -0.149 3.817 3.960 0.010 0.000 0.218 315 G HA3 -0.149 3.817 3.960 0.010 0.000 0.218 315 G C 0.311 175.069 174.900 -0.237 0.000 1.124 315 G CA 0.486 45.490 45.100 -0.160 0.000 0.776 315 G HN 0.221 nan 8.290 nan 0.000 0.547 316 F N 0.000 119.714 119.950 -0.394 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.853 58.000 -0.246 0.000 1.383 316 F CB 0.000 38.836 39.000 -0.274 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574