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_D 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 0.000 177.183 177.300 -0.195 0.000 1.155 7 P CA 0.000 63.126 63.100 0.043 0.000 0.800 7 P CB 0.000 31.741 31.700 0.069 0.000 0.726 8 P HA 0.278 nan 4.420 nan 0.000 0.277 8 P C -2.445 174.333 177.300 -0.871 0.000 1.240 8 P CA -1.645 60.553 63.100 -1.504 0.000 0.798 8 P CB -0.186 30.905 31.700 -1.014 0.000 0.979 9 P HA 0.223 nan 4.420 nan 0.000 0.276 9 P C 0.048 177.175 177.300 -0.290 0.000 1.253 9 P CA -0.048 62.807 63.100 -0.408 0.000 0.766 9 P CB 0.264 31.808 31.700 -0.261 0.000 0.845 10 I N 2.679 123.138 120.570 -0.186 0.000 2.577 10 I HA 0.097 4.274 4.170 0.011 0.000 0.299 10 I C 1.321 177.380 176.117 -0.097 0.000 1.157 10 I CA -0.103 61.117 61.300 -0.133 0.000 1.418 10 I CB -0.430 37.513 38.000 -0.095 0.000 1.467 10 I HN 0.353 nan 8.210 nan 0.000 0.624 11 A N 5.406 128.166 122.820 -0.101 0.000 2.301 11 A HA 0.382 4.709 4.320 0.011 0.000 0.287 11 A C 0.653 178.207 177.584 -0.049 0.000 1.274 11 A CA -0.387 51.611 52.037 -0.065 0.000 0.865 11 A CB 0.420 19.382 19.000 -0.064 0.000 1.324 11 A HN 0.678 nan 8.150 nan 0.000 0.508 12 D N -1.358 119.021 120.400 -0.034 0.000 2.498 12 D HA 0.226 4.872 4.640 0.011 0.000 0.223 12 D C -0.154 176.131 176.300 -0.025 0.000 1.125 12 D CA 0.276 54.259 54.000 -0.028 0.000 0.835 12 D CB 0.770 41.558 40.800 -0.021 0.000 1.086 12 D HN 0.414 nan 8.370 nan 0.000 0.510 13 E N -0.011 120.174 120.200 -0.024 0.000 2.456 13 E HA 0.362 4.719 4.350 0.011 0.000 0.278 13 E C -2.700 173.887 176.600 -0.022 0.000 1.034 13 E CA -1.936 54.451 56.400 -0.021 0.000 0.846 13 E CB 0.921 30.613 29.700 -0.014 0.000 1.460 13 E HN -0.304 nan 8.360 nan 0.000 0.463 14 P HA -0.029 nan 4.420 nan 0.000 0.253 14 P C -0.241 177.058 177.300 -0.002 0.000 1.170 14 P CA 0.103 63.194 63.100 -0.014 0.000 0.806 14 P CB -0.153 31.541 31.700 -0.010 0.000 0.775 15 L N 4.904 126.124 121.223 -0.005 0.000 2.562 15 L HA 0.090 4.436 4.340 0.011 0.000 0.271 15 L C 0.110 177.011 176.870 0.052 0.000 1.167 15 L CA 0.869 55.724 54.840 0.025 0.000 0.917 15 L CB -0.237 41.825 42.059 0.005 0.000 1.187 15 L HN 0.229 nan 8.230 nan 0.000 0.482 16 T N 4.849 119.447 114.554 0.074 0.000 2.884 16 T HA 0.387 4.744 4.350 0.011 0.000 0.298 16 T C -0.238 174.546 174.700 0.139 0.000 0.998 16 T CA -0.291 61.859 62.100 0.084 0.000 1.124 16 T CB 0.875 69.787 68.868 0.074 0.000 0.931 16 T HN 0.431 nan 8.240 nan 0.000 0.531 17 V N 5.215 125.201 119.914 0.120 0.000 2.409 17 V HA 0.330 4.456 4.120 0.011 0.000 0.291 17 V C 0.052 176.235 176.094 0.149 0.000 1.020 17 V CA -1.093 61.303 62.300 0.161 0.000 0.848 17 V CB 1.502 33.368 31.823 0.072 0.000 0.990 17 V HN 0.791 nan 8.190 nan 0.000 0.430 18 N N 3.433 122.247 118.700 0.189 0.000 2.414 18 N HA 0.366 5.112 4.740 0.011 0.000 0.256 18 N C 0.196 175.811 175.510 0.175 0.000 1.029 18 N CA -0.152 52.992 53.050 0.157 0.000 0.948 18 N CB 2.095 40.664 38.487 0.137 0.000 1.102 18 N HN 0.829 nan 8.380 nan 0.000 0.496 19 T N -1.190 113.466 114.554 0.171 0.000 2.923 19 T HA 0.840 5.197 4.350 0.011 0.000 0.281 19 T C 0.432 175.274 174.700 0.237 0.000 0.995 19 T CA -0.958 61.262 62.100 0.200 0.000 0.985 19 T CB 1.991 70.987 68.868 0.213 0.000 1.114 19 T HN 0.470 nan 8.240 nan 0.000 0.548 20 G N 0.299 109.234 108.800 0.224 0.000 2.174 20 G HA2 0.455 4.422 3.960 0.011 0.000 0.312 20 G HA3 0.455 4.422 3.960 0.011 0.000 0.312 20 G C -1.407 173.592 174.900 0.165 0.000 1.663 20 G CA -0.951 44.286 45.100 0.229 0.000 0.920 20 G HN 0.863 nan 8.290 nan 0.000 0.664 21 I N 1.898 122.517 120.570 0.082 0.000 2.378 21 I HA 0.326 4.503 4.170 0.011 0.000 0.291 21 I C -0.864 175.521 176.117 0.445 0.000 0.992 21 I CA -0.997 60.445 61.300 0.237 0.000 1.154 21 I CB 2.041 40.096 38.000 0.091 0.000 1.315 21 I HN 0.572 nan 8.210 nan 0.000 0.448 22 Y N 7.494 127.994 120.300 0.333 0.000 2.841 22 Y HA 0.437 4.994 4.550 0.011 0.000 0.329 22 Y C -0.082 175.855 175.900 0.061 0.000 1.062 22 Y CA -0.692 57.561 58.100 0.254 0.000 1.281 22 Y CB 0.417 39.069 38.460 0.320 0.000 1.147 22 Y HN 0.398 nan 8.280 nan 0.000 0.521 23 L N 6.650 127.756 121.223 -0.195 0.000 2.737 23 L HA -0.174 4.172 4.340 0.011 0.000 0.279 23 L C 0.892 177.559 176.870 -0.339 0.000 1.200 23 L CA 0.872 55.514 54.840 -0.330 0.000 0.952 23 L CB 0.192 41.970 42.059 -0.469 0.000 1.240 23 L HN 0.751 nan 8.230 nan 0.000 0.486 24 I N 0.778 121.207 120.570 -0.235 0.000 3.039 24 I HA 0.107 4.284 4.170 0.011 0.000 0.270 24 I C 0.801 176.853 176.117 -0.109 0.000 1.150 24 I CA 0.581 61.781 61.300 -0.167 0.000 1.448 24 I CB 0.268 38.126 38.000 -0.237 0.000 1.197 24 I HN 0.560 nan 8.210 nan 0.000 0.450 25 E N -0.167 119.985 120.200 -0.081 0.000 2.317 25 E HA 0.450 4.806 4.350 0.011 0.000 0.270 25 E C -1.675 174.994 176.600 0.115 0.000 0.885 25 E CA -0.430 56.005 56.400 0.059 0.000 0.760 25 E CB 2.916 32.672 29.700 0.094 0.000 1.227 25 E HN -0.017 nan 8.360 nan 0.000 0.434 26 C N 2.257 121.684 119.300 0.211 0.000 2.712 26 C HA 0.863 5.330 4.460 0.011 0.000 0.308 26 C C -1.296 173.876 174.990 0.302 0.000 1.201 26 C CA -0.459 58.635 59.018 0.126 0.000 1.554 26 C CB 0.118 27.857 27.740 -0.000 0.000 2.117 26 C HN 0.799 nan 8.230 nan 0.000 0.480 27 Y N -1.072 119.227 120.300 -0.000 0.000 2.960 27 Y HA 0.468 5.025 4.550 0.011 0.000 0.361 27 Y C 0.321 176.211 175.900 -0.016 0.000 1.318 27 Y CA -0.612 57.453 58.100 -0.058 0.000 1.103 27 Y CB -0.140 38.267 38.460 -0.089 0.000 1.650 27 Y HN 0.444 nan 8.280 nan 0.000 0.436 28 S N 0.695 116.485 115.700 0.150 0.000 3.348 28 S HA -0.241 4.236 4.470 0.011 0.000 0.366 28 S C -0.253 174.374 174.600 0.044 0.000 0.953 28 S CA 0.896 59.152 58.200 0.093 0.000 1.255 28 S CB -1.262 62.026 63.200 0.145 0.000 0.906 28 S HN 0.681 nan 8.310 nan 0.000 0.495 29 L N 1.915 123.163 121.223 0.042 0.000 2.565 29 L HA 0.122 4.469 4.340 0.011 0.000 0.275 29 L C 0.246 177.193 176.870 0.129 0.000 1.137 29 L CA 0.101 54.964 54.840 0.038 0.000 0.915 29 L CB 0.363 42.318 42.059 -0.173 0.000 1.232 29 L HN 0.106 nan 8.230 nan 0.000 0.473 30 D N 3.638 124.115 120.400 0.129 0.000 2.456 30 D HA 0.089 4.736 4.640 0.011 0.000 0.219 30 D C 0.633 177.059 176.300 0.210 0.000 1.126 30 D CA -0.279 53.810 54.000 0.150 0.000 0.890 30 D CB 1.181 42.042 40.800 0.102 0.000 1.025 30 D HN 0.601 nan 8.370 nan 0.000 0.511 31 D N 2.158 122.735 120.400 0.295 0.000 2.104 31 D HA -0.171 4.476 4.640 0.011 0.000 0.194 31 D C 1.808 178.300 176.300 0.320 0.000 0.994 31 D CA 1.057 55.327 54.000 0.450 0.000 0.830 31 D CB 0.408 41.519 40.800 0.518 0.000 0.959 31 D HN 0.279 nan 8.370 nan 0.000 0.452 32 K N 0.288 120.780 120.400 0.152 0.000 2.032 32 K HA -0.080 4.247 4.320 0.011 0.000 0.209 32 K C 2.056 178.720 176.600 0.108 0.000 1.048 32 K CA 1.272 57.601 56.287 0.070 0.000 0.927 32 K CB -0.326 32.192 32.500 0.031 0.000 0.712 32 K HN 0.155 nan 8.250 nan 0.000 0.441 33 A N 0.657 123.548 122.820 0.118 0.000 2.067 33 A HA -0.069 4.257 4.320 0.011 0.000 0.217 33 A C 0.192 177.853 177.584 0.128 0.000 1.156 33 A CA 0.580 52.678 52.037 0.101 0.000 0.683 33 A CB -0.016 19.029 19.000 0.075 0.000 0.808 33 A HN 0.443 nan 8.150 nan 0.000 0.455 34 E N 0.080 120.389 120.200 0.182 0.000 2.340 34 E HA -0.162 4.195 4.350 0.011 0.000 0.240 34 E C 0.028 176.713 176.600 0.141 0.000 1.154 34 E CA 0.796 57.307 56.400 0.184 0.000 0.717 34 E CB -2.526 27.288 29.700 0.189 0.000 1.250 34 E HN 0.844 nan 8.360 nan 0.000 0.386 35 T N -2.068 112.567 114.554 0.134 0.000 2.841 35 T HA 0.818 5.174 4.350 0.011 0.000 0.296 35 T C -0.637 174.171 174.700 0.180 0.000 1.166 35 T CA -0.823 61.347 62.100 0.116 0.000 1.007 35 T CB 2.307 71.187 68.868 0.020 0.000 1.253 35 T HN 0.353 nan 8.240 nan 0.000 0.511 36 F N -1.331 118.538 119.950 -0.134 0.000 2.668 36 F HA 0.836 5.369 4.527 0.011 0.000 0.309 36 F C -1.502 174.127 175.800 -0.286 0.000 1.117 36 F CA -1.387 56.483 58.000 -0.217 0.000 0.951 36 F CB 1.359 40.195 39.000 -0.273 0.000 1.323 36 F HN 0.684 nan 8.300 nan 0.000 0.451 37 K N 1.983 122.074 120.400 -0.515 0.000 2.185 37 K HA 0.716 5.042 4.320 0.011 0.000 0.269 37 K C -1.484 174.536 176.600 -0.966 0.000 0.987 37 K CA -1.125 54.685 56.287 -0.795 0.000 0.865 37 K CB 2.384 34.431 32.500 -0.755 0.000 1.090 37 K HN 0.650 nan 8.250 nan 0.000 0.450 38 V N 2.794 122.309 119.914 -0.665 0.000 2.709 38 V HA 0.430 4.556 4.120 0.011 0.000 0.308 38 V C -1.596 174.295 176.094 -0.338 0.000 1.062 38 V CA -0.670 61.383 62.300 -0.413 0.000 0.901 38 V CB 1.900 33.578 31.823 -0.242 0.000 1.003 38 V HN 0.828 nan 8.190 nan 0.000 0.425 39 N N 4.875 123.446 118.700 -0.215 0.000 2.372 39 N HA 0.893 5.639 4.740 0.011 0.000 0.291 39 N C -0.776 174.459 175.510 -0.458 0.000 1.024 39 N CA 0.357 53.206 53.050 -0.336 0.000 0.873 39 N CB 1.946 40.371 38.487 -0.104 0.000 1.206 39 N HN 1.183 nan 8.380 nan 0.000 0.486 40 A N 1.873 124.246 122.820 -0.745 0.000 2.586 40 A HA 0.538 4.865 4.320 0.011 0.000 0.291 40 A C -1.718 175.699 177.584 -0.278 0.000 1.062 40 A CA -0.654 51.076 52.037 -0.513 0.000 0.666 40 A CB 0.393 19.170 19.000 -0.372 0.000 1.281 40 A HN 0.387 nan 8.150 nan 0.000 0.421 41 F N 0.246 120.259 119.950 0.105 0.000 2.399 41 F HA 0.579 5.113 4.527 0.011 0.000 0.342 41 F C 0.153 176.183 175.800 0.382 0.000 1.106 41 F CA -0.768 57.362 58.000 0.217 0.000 1.196 41 F CB 1.609 40.727 39.000 0.195 0.000 1.163 41 F HN 0.390 nan 8.300 nan 0.000 0.547 42 L N 3.289 124.859 121.223 0.578 0.000 2.342 42 L HA 0.483 4.830 4.340 0.011 0.000 0.276 42 L C -0.678 176.328 176.870 0.228 0.000 0.997 42 L CA -0.161 54.920 54.840 0.403 0.000 0.838 42 L CB 1.128 43.411 42.059 0.374 0.000 1.224 42 L HN 0.416 nan 8.230 nan 0.000 0.416 43 S N 6.172 121.993 115.700 0.202 0.000 2.437 43 S HA 0.778 5.255 4.470 0.011 0.000 0.305 43 S C -0.419 174.320 174.600 0.231 0.000 1.109 43 S CA -0.485 57.805 58.200 0.150 0.000 1.099 43 S CB 0.938 64.203 63.200 0.108 0.000 1.004 43 S HN 0.553 nan 8.310 nan 0.000 0.475 44 L N 2.391 123.814 121.223 0.334 0.000 2.333 44 L HA 0.838 5.185 4.340 0.011 0.000 0.263 44 L C -0.145 176.952 176.870 0.379 0.000 1.014 44 L CA -0.554 54.514 54.840 0.379 0.000 0.820 44 L CB 2.249 44.579 42.059 0.453 0.000 1.352 44 L HN 0.802 nan 8.230 nan 0.000 0.421 45 S N 0.036 115.984 115.700 0.412 0.000 2.567 45 S HA 0.776 5.253 4.470 0.011 0.000 0.270 45 S C -2.032 172.861 174.600 0.489 0.000 1.152 45 S CA -0.805 57.581 58.200 0.311 0.000 0.835 45 S CB 1.688 64.955 63.200 0.113 0.000 1.115 45 S HN 0.791 nan 8.310 nan 0.000 0.459 46 W N 0.842 122.186 121.300 0.074 0.000 3.499 46 W HA 0.569 5.236 4.660 0.011 0.000 0.288 46 W C -1.750 174.802 176.519 0.054 0.000 1.258 46 W CA -0.881 56.511 57.345 0.077 0.000 1.203 46 W CB 0.467 30.007 29.460 0.133 0.000 1.325 46 W HN 0.917 nan 8.180 nan 0.000 0.564 47 K N 2.112 122.612 120.400 0.167 0.000 2.292 47 K HA 0.231 4.557 4.320 0.011 0.000 0.290 47 K C -0.597 176.087 176.600 0.140 0.000 1.083 47 K CA -0.159 56.155 56.287 0.046 0.000 0.918 47 K CB 1.257 33.778 32.500 0.035 0.000 1.089 47 K HN 0.432 nan 8.250 nan 0.000 0.473 48 D N 4.724 125.148 120.400 0.040 0.000 2.772 48 D HA 0.073 4.720 4.640 0.011 0.000 0.273 48 D C 1.055 177.349 176.300 -0.010 0.000 1.233 48 D CA -0.675 53.390 54.000 0.108 0.000 0.984 48 D CB 0.372 41.296 40.800 0.208 0.000 1.000 48 D HN 0.668 nan 8.370 nan 0.000 0.514 49 R N 0.570 121.061 120.500 -0.015 0.000 2.294 49 R HA -0.193 4.154 4.340 0.011 0.000 0.250 49 R C 1.720 177.999 176.300 -0.033 0.000 1.181 49 R CA 0.706 56.786 56.100 -0.033 0.000 1.016 49 R CB -0.357 29.931 30.300 -0.020 0.000 0.869 49 R HN 0.164 nan 8.270 nan 0.000 0.476 50 R N 1.602 122.086 120.500 -0.027 0.000 2.193 50 R HA -0.028 4.319 4.340 0.011 0.000 0.229 50 R C 1.248 177.536 176.300 -0.021 0.000 1.110 50 R CA 1.243 57.329 56.100 -0.023 0.000 0.988 50 R CB -0.034 30.251 30.300 -0.026 0.000 0.871 50 R HN 0.479 nan 8.270 nan 0.000 0.458 51 L N -3.183 118.012 121.223 -0.047 0.000 3.255 51 L HA 0.588 4.935 4.340 0.011 0.000 0.293 51 L C -0.139 176.661 176.870 -0.117 0.000 1.302 51 L CA -0.827 53.985 54.840 -0.046 0.000 0.977 51 L CB 0.734 42.750 42.059 -0.072 0.000 1.390 51 L HN -0.169 nan 8.230 nan 0.000 0.588 52 A N 1.443 124.210 122.820 -0.089 0.000 2.448 52 A HA 0.514 4.841 4.320 0.011 0.000 0.239 52 A C -0.010 177.635 177.584 0.101 0.000 1.080 52 A CA 0.192 52.171 52.037 -0.098 0.000 0.779 52 A CB 0.111 19.100 19.000 -0.018 0.000 1.026 52 A HN 0.654 nan 8.150 nan 0.000 0.499 53 F N -0.281 119.686 119.950 0.028 0.000 2.753 53 F HA 0.344 4.878 4.527 0.011 0.000 0.379 53 F C -0.441 175.368 175.800 0.015 0.000 1.419 53 F CA -1.883 56.134 58.000 0.028 0.000 1.113 53 F CB -1.642 37.385 39.000 0.045 0.000 2.071 53 F HN 0.722 nan 8.300 nan 0.000 0.563 54 D N 1.090 121.627 120.400 0.227 0.000 2.894 54 D HA -0.231 4.416 4.640 0.011 0.000 0.216 54 D C -1.637 174.635 176.300 -0.047 0.000 1.245 54 D CA 0.661 54.703 54.000 0.069 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 1.622 178.840 177.300 -0.137 0.000 1.164 55 P CA 1.636 64.654 63.100 -0.137 0.000 0.942 55 P CB 0.020 31.703 31.700 -0.029 0.000 0.791 56 V N 1.083 120.953 119.914 -0.073 0.000 2.261 56 V HA -0.228 3.899 4.120 0.011 0.000 0.246 56 V C 2.869 178.923 176.094 -0.067 0.000 1.047 56 V CA 2.082 64.346 62.300 -0.061 0.000 1.015 56 V CB -1.310 30.493 31.823 -0.033 0.000 0.642 56 V HN 0.036 nan 8.190 nan 0.000 0.446 57 R N 1.348 121.815 120.500 -0.055 0.000 2.154 57 R HA -0.104 4.243 4.340 0.011 0.000 0.248 57 R C 1.100 177.363 176.300 -0.062 0.000 1.155 57 R CA 1.642 57.716 56.100 -0.044 0.000 0.979 57 R CB -0.602 29.684 30.300 -0.023 0.000 0.869 57 R HN 0.733 nan 8.270 nan 0.000 0.452 58 S N -2.888 112.749 115.700 -0.106 0.000 2.625 58 S HA 0.546 5.023 4.470 0.011 0.000 0.271 58 S C 0.576 175.067 174.600 -0.182 0.000 1.161 58 S CA -0.316 57.814 58.200 -0.117 0.000 0.820 58 S CB 1.850 64.994 63.200 -0.093 0.000 1.137 58 S HN 0.345 nan 8.310 nan 0.000 0.470 59 G N 0.701 109.408 108.800 -0.154 0.000 2.648 59 G HA2 -0.131 3.836 3.960 0.011 0.000 0.357 59 G HA3 -0.131 3.836 3.960 0.011 0.000 0.357 59 G C 0.493 175.278 174.900 -0.192 0.000 1.342 59 G CA 2.400 47.396 45.100 -0.173 0.000 0.978 59 G HN 2.225 nan 8.290 nan 0.000 0.532 60 V N -3.873 115.896 119.914 -0.241 0.000 3.087 60 V HA 0.766 4.893 4.120 0.011 0.000 0.311 60 V C 1.656 177.624 176.094 -0.210 0.000 1.333 60 V CA 0.575 62.765 62.300 -0.184 0.000 1.054 60 V CB 1.048 32.805 31.823 -0.109 0.000 1.123 60 V HN 1.016 nan 8.190 nan 0.000 0.473 61 R N -0.458 119.986 120.500 -0.094 0.000 2.133 61 R HA -0.065 4.282 4.340 0.011 0.000 0.245 61 R C 0.004 176.356 176.300 0.087 0.000 1.137 61 R CA 2.501 58.590 56.100 -0.018 0.000 0.947 61 R CB -0.173 30.129 30.300 0.003 0.000 0.865 61 R HN 0.684 nan 8.270 nan 0.000 0.437 62 V N 0.272 120.247 119.914 0.101 0.000 2.851 62 V HA 0.204 4.331 4.120 0.011 0.000 0.307 62 V C -1.351 174.852 176.094 0.181 0.000 1.129 62 V CA -1.065 61.392 62.300 0.261 0.000 0.932 62 V CB 1.864 33.767 31.823 0.133 0.000 1.024 62 V HN 0.110 nan 8.190 nan 0.000 0.426 63 K N 2.000 122.599 120.400 0.332 0.000 2.213 63 K HA 0.566 4.893 4.320 0.011 0.000 0.270 63 K C -0.345 176.184 176.600 -0.119 0.000 1.002 63 K CA 0.059 56.401 56.287 0.091 0.000 0.868 63 K CB 1.523 34.157 32.500 0.222 0.000 1.093 63 K HN 0.698 nan 8.250 nan 0.000 0.454 64 T N 4.780 119.231 114.554 -0.172 0.000 2.749 64 T HA 0.303 4.659 4.350 0.011 0.000 0.295 64 T C -0.883 173.685 174.700 -0.220 0.000 0.936 64 T CA 0.103 62.129 62.100 -0.124 0.000 1.060 64 T CB -0.117 68.717 68.868 -0.057 0.000 0.904 64 T HN 0.386 nan 8.240 nan 0.000 0.500 65 Y N 1.527 121.859 120.300 0.053 0.000 2.567 65 Y HA 0.526 5.082 4.550 0.011 0.000 0.333 65 Y C 0.635 176.574 175.900 0.065 0.000 1.106 65 Y CA -1.175 56.962 58.100 0.061 0.000 1.157 65 Y CB 1.322 39.822 38.460 0.067 0.000 1.277 65 Y HN 0.475 nan 8.280 nan 0.000 0.490 66 E N 1.643 122.000 120.200 0.261 0.000 2.248 66 E HA 0.293 4.650 4.350 0.011 0.000 0.272 66 E C -1.996 174.707 176.600 0.170 0.000 1.008 66 E CA -2.217 54.287 56.400 0.173 0.000 0.856 66 E CB 1.249 31.025 29.700 0.127 0.000 1.120 66 E HN 0.210 nan 8.360 nan 0.000 0.397 67 P HA -0.217 nan 4.420 nan 0.000 0.218 67 P C 0.352 177.691 177.300 0.064 0.000 1.146 67 P CA 1.183 64.350 63.100 0.112 0.000 0.813 67 P CB 0.218 31.982 31.700 0.108 0.000 0.778 68 E N -0.162 120.079 120.200 0.068 0.000 2.110 68 E HA -0.155 4.202 4.350 0.011 0.000 0.193 68 E C 1.981 178.611 176.600 0.050 0.000 0.988 68 E CA 1.498 57.928 56.400 0.051 0.000 0.804 68 E CB -1.343 28.390 29.700 0.055 0.000 0.745 68 E HN 0.209 nan 8.360 nan 0.000 0.458 69 A N 2.367 125.227 122.820 0.067 0.000 1.828 69 A HA -0.059 4.268 4.320 0.011 0.000 0.215 69 A C 1.410 178.969 177.584 -0.040 0.000 1.203 69 A CA 0.684 52.739 52.037 0.029 0.000 0.614 69 A CB -0.496 18.559 19.000 0.091 0.000 0.844 69 A HN 0.115 nan 8.150 nan 0.000 0.445 70 I N -1.969 118.557 120.570 -0.073 0.000 2.938 70 I HA 0.028 4.205 4.170 0.011 0.000 0.285 70 I C 0.234 176.427 176.117 0.127 0.000 1.182 70 I CA -1.188 60.098 61.300 -0.023 0.000 1.388 70 I CB -0.329 37.686 38.000 0.026 0.000 1.390 70 I HN 0.609 nan 8.210 nan 0.000 0.600 71 W N 6.360 127.679 121.300 0.032 0.000 2.311 71 W HA 0.489 5.155 4.660 0.011 0.000 0.310 71 W C -0.724 175.803 176.519 0.012 0.000 1.274 71 W CA -0.370 56.977 57.345 0.004 0.000 1.215 71 W CB 0.481 29.930 29.460 -0.019 0.000 1.227 71 W HN 0.207 nan 8.180 nan 0.000 0.523 72 I N 7.717 127.727 120.570 -0.933 0.000 2.509 72 I HA 0.365 4.541 4.170 0.011 0.000 0.293 72 I C -2.217 172.875 176.117 -1.709 0.000 1.020 72 I CA -2.538 58.054 61.300 -1.179 0.000 1.088 72 I CB 1.433 39.072 38.000 -0.602 0.000 1.267 72 I HN 0.273 nan 8.210 nan 0.000 0.430 73 P HA 0.230 nan 4.420 nan 0.000 0.276 73 P C -0.790 176.113 177.300 -0.663 0.000 1.235 73 P CA -0.275 62.120 63.100 -1.175 0.000 0.772 73 P CB 0.495 31.659 31.700 -0.893 0.000 0.871 74 E N 2.823 122.758 120.200 -0.441 0.000 2.104 74 E HA 0.149 4.506 4.350 0.011 0.000 0.278 74 E C -0.215 176.272 176.600 -0.188 0.000 1.127 74 E CA -0.166 56.071 56.400 -0.271 0.000 0.897 74 E CB 0.191 29.781 29.700 -0.184 0.000 1.043 74 E HN 0.283 nan 8.360 nan 0.000 0.410 75 I N 4.849 125.323 120.570 -0.161 0.000 2.361 75 I HA 0.163 4.340 4.170 0.011 0.000 0.282 75 I C 0.215 176.314 176.117 -0.030 0.000 1.075 75 I CA -0.384 60.856 61.300 -0.101 0.000 1.205 75 I CB 0.244 38.186 38.000 -0.096 0.000 1.406 75 I HN 0.302 nan 8.210 nan 0.000 0.481 76 R N 4.555 125.043 120.500 -0.022 0.000 2.404 76 R HA 0.477 4.824 4.340 0.011 0.000 0.291 76 R C -0.771 175.571 176.300 0.070 0.000 1.025 76 R CA -0.600 55.530 56.100 0.051 0.000 0.991 76 R CB 0.987 31.296 30.300 0.016 0.000 1.053 76 R HN 0.098 nan 8.270 nan 0.000 0.479 77 F N 1.281 121.195 119.950 -0.060 0.000 2.412 77 F HA 0.044 4.577 4.527 0.011 0.000 0.348 77 F C 1.514 177.329 175.800 0.024 0.000 1.102 77 F CA -0.332 57.653 58.000 -0.024 0.000 1.196 77 F CB 1.035 39.989 39.000 -0.077 0.000 1.144 77 F HN 0.269 nan 8.300 nan 0.000 0.541 78 V N 2.597 122.636 119.914 0.209 0.000 2.231 78 V HA -0.240 3.886 4.120 0.011 0.000 0.240 78 V C 0.899 177.100 176.094 0.178 0.000 1.039 78 V CA 1.735 64.129 62.300 0.157 0.000 0.998 78 V CB -0.575 31.331 31.823 0.138 0.000 0.639 78 V HN 0.810 nan 8.190 nan 0.000 0.451 79 N N 0.737 119.603 118.700 0.277 0.000 3.124 79 N HA 0.345 5.091 4.740 0.011 0.000 0.284 79 N C -1.009 174.578 175.510 0.128 0.000 1.209 79 N CA -0.179 52.994 53.050 0.205 0.000 1.149 79 N CB 0.551 39.202 38.487 0.273 0.000 1.434 79 N HN 0.222 nan 8.380 nan 0.000 0.529 80 V N 0.802 120.769 119.914 0.088 0.000 2.876 80 V HA 0.154 4.281 4.120 0.011 0.000 0.312 80 V C 0.960 177.057 176.094 0.004 0.000 1.085 80 V CA -0.834 61.480 62.300 0.022 0.000 0.945 80 V CB 2.030 33.856 31.823 0.005 0.000 1.017 80 V HN 0.474 nan 8.190 nan 0.000 0.428 81 E N 2.239 122.426 120.200 -0.023 0.000 2.012 81 E HA -0.127 4.230 4.350 0.011 0.000 0.197 81 E C 0.059 176.650 176.600 -0.015 0.000 1.007 81 E CA 1.443 57.834 56.400 -0.017 0.000 0.816 81 E CB 0.160 29.844 29.700 -0.027 0.000 0.762 81 E HN 0.758 nan 8.360 nan 0.000 0.451 82 N N -0.914 117.771 118.700 -0.026 0.000 2.531 82 N HA 0.408 5.155 4.740 0.011 0.000 0.290 82 N C -1.138 174.356 175.510 -0.025 0.000 1.257 82 N CA -0.419 52.618 53.050 -0.021 0.000 0.863 82 N CB 1.258 39.733 38.487 -0.021 0.000 1.320 82 N HN 0.072 nan 8.380 nan 0.000 0.538 83 A N 1.049 123.858 122.820 -0.018 0.000 2.550 83 A HA -0.061 4.265 4.320 0.011 0.000 0.263 83 A C 0.050 177.613 177.584 -0.035 0.000 1.065 83 A CA 0.211 52.237 52.037 -0.018 0.000 0.786 83 A CB -0.641 18.353 19.000 -0.009 0.000 0.985 83 A HN 0.600 nan 8.150 nan 0.000 0.518 84 R N 2.962 123.424 120.500 -0.064 0.000 2.481 84 R HA -0.037 4.310 4.340 0.011 0.000 0.291 84 R C -0.541 175.738 176.300 -0.035 0.000 0.934 84 R CA 0.134 56.165 56.100 -0.115 0.000 1.116 84 R CB 0.297 30.447 30.300 -0.250 0.000 0.895 84 R HN 0.629 nan 8.270 nan 0.000 0.410 85 D N 2.519 122.917 120.400 -0.003 0.000 2.518 85 D HA 0.294 4.940 4.640 0.011 0.000 0.230 85 D C -1.009 175.330 176.300 0.064 0.000 1.138 85 D CA -0.199 53.815 54.000 0.023 0.000 0.964 85 D CB 0.714 41.518 40.800 0.006 0.000 1.011 85 D HN 0.628 nan 8.370 nan 0.000 0.517 86 A N 3.012 125.887 122.820 0.091 0.000 2.350 86 A HA 0.589 4.916 4.320 0.011 0.000 0.324 86 A C -0.607 177.042 177.584 0.108 0.000 1.118 86 A CA -0.793 51.328 52.037 0.139 0.000 0.783 86 A CB 1.352 20.484 19.000 0.220 0.000 1.236 86 A HN 0.327 nan 8.150 nan 0.000 0.457 87 D N 0.591 121.053 120.400 0.103 0.000 2.198 87 D HA 0.498 5.145 4.640 0.011 0.000 0.247 87 D C -0.299 176.051 176.300 0.084 0.000 1.010 87 D CA -0.161 53.888 54.000 0.082 0.000 0.880 87 D CB 1.890 42.726 40.800 0.061 0.000 1.209 87 D HN 0.197 nan 8.370 nan 0.000 0.451 88 V N 1.704 121.658 119.914 0.067 0.000 2.607 88 V HA 0.143 4.270 4.120 0.011 0.000 0.289 88 V C 1.104 177.189 176.094 -0.016 0.000 1.053 88 V CA -0.312 61.999 62.300 0.020 0.000 0.996 88 V CB 1.859 33.728 31.823 0.077 0.000 0.995 88 V HN 0.407 nan 8.190 nan 0.000 0.476 89 V N 1.710 121.565 119.914 -0.098 0.000 2.908 89 V HA 0.287 4.413 4.120 0.011 0.000 0.240 89 V C -0.062 175.976 176.094 -0.094 0.000 1.117 89 V CA 0.905 63.153 62.300 -0.086 0.000 1.133 89 V CB 0.732 32.478 31.823 -0.129 0.000 0.857 89 V HN 0.997 nan 8.190 nan 0.000 0.478 90 D N -1.168 119.150 120.400 -0.136 0.000 2.836 90 D HA 0.392 5.039 4.640 0.011 0.000 0.215 90 D C -1.457 174.812 176.300 -0.052 0.000 1.255 90 D CA -0.201 53.749 54.000 -0.083 0.000 0.822 90 D CB 1.571 42.309 40.800 -0.104 0.000 1.656 90 D HN 0.103 nan 8.370 nan 0.000 0.511 91 I N 1.782 122.373 120.570 0.036 0.000 2.439 91 I HA 0.396 4.572 4.170 0.011 0.000 0.285 91 I C -0.460 175.704 176.117 0.078 0.000 1.021 91 I CA -0.640 60.724 61.300 0.107 0.000 1.091 91 I CB 2.040 40.168 38.000 0.212 0.000 1.242 91 I HN 0.117 nan 8.210 nan 0.000 0.439 92 S N 4.980 120.700 115.700 0.034 0.000 2.539 92 S HA 0.314 4.791 4.470 0.011 0.000 0.235 92 S C -0.277 174.312 174.600 -0.019 0.000 1.326 92 S CA -0.427 57.782 58.200 0.015 0.000 1.183 92 S CB 1.395 64.591 63.200 -0.008 0.000 1.073 92 S HN 0.299 nan 8.310 nan 0.000 0.480 93 V N 3.456 123.377 119.914 0.012 0.000 2.470 93 V HA 0.220 4.347 4.120 0.011 0.000 0.276 93 V C 0.937 176.912 176.094 -0.198 0.000 1.040 93 V CA 0.043 62.276 62.300 -0.111 0.000 1.008 93 V CB 1.262 33.060 31.823 -0.042 0.000 0.990 93 V HN 0.801 nan 8.190 nan 0.000 0.477 94 S N 6.662 122.233 115.700 -0.214 0.000 2.600 94 S HA 0.252 4.728 4.470 0.011 0.000 0.265 94 S C -1.234 173.141 174.600 -0.376 0.000 1.325 94 S CA -0.995 57.112 58.200 -0.155 0.000 1.002 94 S CB 1.118 64.265 63.200 -0.088 0.000 0.921 94 S HN 0.588 nan 8.310 nan 0.000 0.554 95 P HA -0.151 nan 4.420 nan 0.000 0.213 95 P C 0.760 177.990 177.300 -0.117 0.000 1.170 95 P CA 1.479 64.603 63.100 0.040 0.000 0.902 95 P CB -0.221 31.652 31.700 0.289 0.000 0.789 96 D N -1.507 118.856 120.400 -0.062 0.000 2.407 96 D HA -0.039 4.608 4.640 0.011 0.000 0.234 96 D C 1.258 177.498 176.300 -0.101 0.000 1.029 96 D CA 1.163 55.130 54.000 -0.054 0.000 0.937 96 D CB -1.163 39.620 40.800 -0.029 0.000 0.882 96 D HN 0.365 nan 8.370 nan 0.000 0.531 97 G N -0.886 107.797 108.800 -0.195 0.000 2.141 97 G HA2 -0.237 3.730 3.960 0.011 0.000 0.231 97 G HA3 -0.237 3.730 3.960 0.011 0.000 0.231 97 G C 0.220 174.984 174.900 -0.227 0.000 0.984 97 G CA 0.125 45.101 45.100 -0.206 0.000 0.660 97 G HN 0.443 nan 8.290 nan 0.000 0.525 98 T N 1.385 115.803 114.554 -0.227 0.000 2.737 98 T HA 0.489 4.846 4.350 0.011 0.000 0.296 98 T C 0.675 175.167 174.700 -0.347 0.000 0.922 98 T CA -0.032 61.921 62.100 -0.244 0.000 1.079 98 T CB 1.374 70.156 68.868 -0.144 0.000 0.892 98 T HN 0.442 nan 8.240 nan 0.000 0.514 99 V N 5.411 124.965 119.914 -0.600 0.000 2.567 99 V HA 0.372 4.499 4.120 0.011 0.000 0.289 99 V C 0.152 175.960 176.094 -0.477 0.000 1.049 99 V CA -0.760 61.119 62.300 -0.701 0.000 0.969 99 V CB 1.559 32.534 31.823 -1.413 0.000 0.995 99 V HN 0.669 nan 8.190 nan 0.000 0.471 100 Q N 3.480 123.139 119.800 -0.236 0.000 2.401 100 Q HA 0.363 4.710 4.340 0.011 0.000 0.260 100 Q C -1.462 174.556 176.000 0.030 0.000 1.034 100 Q CA -0.382 55.374 55.803 -0.078 0.000 0.737 100 Q CB 2.120 30.822 28.738 -0.061 0.000 1.227 100 Q HN 0.794 nan 8.270 nan 0.000 0.488 101 Y N 3.008 123.298 120.300 -0.017 0.000 2.360 101 Y HA 0.623 5.179 4.550 0.011 0.000 0.337 101 Y C -1.566 174.352 175.900 0.030 0.000 1.039 101 Y CA -1.084 57.049 58.100 0.055 0.000 1.109 101 Y CB 1.110 39.693 38.460 0.204 0.000 1.201 101 Y HN 0.546 nan 8.280 nan 0.000 0.458 102 L N 6.491 127.296 121.223 -0.696 0.000 2.505 102 L HA 0.472 4.818 4.340 0.011 0.000 0.266 102 L C -1.465 174.999 176.870 -0.675 0.000 0.954 102 L CA -0.211 54.270 54.840 -0.599 0.000 0.852 102 L CB 1.834 43.615 42.059 -0.463 0.000 1.282 102 L HN 0.830 nan 8.230 nan 0.000 0.403 103 E N 3.586 123.545 120.200 -0.402 0.000 2.393 103 E HA 0.599 4.956 4.350 0.011 0.000 0.265 103 E C -1.037 175.714 176.600 0.252 0.000 0.941 103 E CA -1.149 55.195 56.400 -0.095 0.000 0.801 103 E CB 1.848 31.557 29.700 0.015 0.000 1.313 103 E HN 0.416 nan 8.360 nan 0.000 0.435 104 R N 1.867 122.542 120.500 0.291 0.000 2.585 104 R HA 0.193 4.539 4.340 0.011 0.000 0.278 104 R C -1.259 175.130 176.300 0.149 0.000 1.663 104 R CA -0.491 55.799 56.100 0.316 0.000 1.592 104 R CB 0.088 30.569 30.300 0.301 0.000 1.200 104 R HN 0.567 nan 8.270 nan 0.000 0.611 105 F N 0.734 120.722 119.950 0.063 0.000 2.403 105 F HA 0.548 5.081 4.527 0.011 0.000 0.320 105 F C -0.086 175.670 175.800 -0.074 0.000 1.176 105 F CA -0.846 57.135 58.000 -0.033 0.000 1.206 105 F CB 0.903 39.834 39.000 -0.115 0.000 1.235 105 F HN 0.165 nan 8.300 nan 0.000 0.565 106 S N 0.918 116.560 115.700 -0.097 0.000 2.673 106 S HA 0.823 5.300 4.470 0.011 0.000 0.256 106 S C -0.984 173.579 174.600 -0.063 0.000 1.141 106 S CA -0.257 57.846 58.200 -0.163 0.000 1.109 106 S CB 0.571 63.725 63.200 -0.077 0.000 1.101 106 S HN 1.363 nan 8.310 nan 0.000 0.471 107 A N 3.089 125.853 122.820 -0.094 0.000 2.475 107 A HA 0.860 5.187 4.320 0.011 0.000 0.301 107 A C -0.260 177.183 177.584 -0.236 0.000 1.059 107 A CA -1.254 50.704 52.037 -0.132 0.000 0.710 107 A CB 1.304 20.198 19.000 -0.177 0.000 1.288 107 A HN 0.980 nan 8.150 nan 0.000 0.408 108 R N 1.415 121.782 120.500 -0.222 0.000 2.234 108 R HA 0.575 4.922 4.340 0.011 0.000 0.324 108 R C -1.008 175.103 176.300 -0.315 0.000 1.054 108 R CA -0.395 55.519 56.100 -0.311 0.000 0.912 108 R CB 0.494 30.670 30.300 -0.207 0.000 1.030 108 R HN 0.275 nan 8.270 nan 0.000 0.455 109 V N 4.545 124.134 119.914 -0.543 0.000 2.785 109 V HA 0.181 4.307 4.120 0.011 0.000 0.300 109 V C 0.454 176.426 176.094 -0.203 0.000 1.062 109 V CA -0.880 61.178 62.300 -0.403 0.000 1.029 109 V CB 1.446 32.888 31.823 -0.636 0.000 1.024 109 V HN 0.747 nan 8.190 nan 0.000 0.477 110 L N 3.293 124.501 121.223 -0.024 0.000 2.719 110 L HA 0.377 4.723 4.340 0.011 0.000 0.236 110 L C 0.491 177.438 176.870 0.128 0.000 1.221 110 L CA 0.251 55.125 54.840 0.056 0.000 1.048 110 L CB 0.671 42.764 42.059 0.057 0.000 1.364 110 L HN 0.771 nan 8.230 nan 0.000 0.447 111 S N 3.061 118.875 115.700 0.190 0.000 2.537 111 S HA 0.556 5.032 4.470 0.011 0.000 0.275 111 S C -2.327 172.352 174.600 0.131 0.000 1.272 111 S CA -1.292 57.025 58.200 0.196 0.000 1.050 111 S CB 0.928 64.261 63.200 0.222 0.000 0.961 111 S HN 0.296 nan 8.310 nan 0.000 0.496 112 P HA 0.433 nan 4.420 nan 0.000 0.279 112 P C -1.317 175.974 177.300 -0.014 0.000 1.252 112 P CA -0.560 62.587 63.100 0.078 0.000 0.811 112 P CB 0.638 32.395 31.700 0.094 0.000 1.035 113 L N 0.284 121.457 121.223 -0.083 0.000 2.371 113 L HA 0.505 4.852 4.340 0.011 0.000 0.262 113 L C -0.174 176.490 176.870 -0.342 0.000 1.006 113 L CA -0.674 53.989 54.840 -0.296 0.000 0.818 113 L CB 1.868 43.611 42.059 -0.527 0.000 1.354 113 L HN 0.208 nan 8.230 nan 0.000 0.415 114 D N 0.356 120.556 120.400 -0.334 0.000 2.473 114 D HA 0.345 4.992 4.640 0.011 0.000 0.226 114 D C -0.223 175.989 176.300 -0.146 0.000 1.089 114 D CA -0.219 53.656 54.000 -0.208 0.000 0.883 114 D CB 0.440 41.123 40.800 -0.195 0.000 1.029 114 D HN 0.319 nan 8.370 nan 0.000 0.517 115 F N 1.871 121.999 119.950 0.298 0.000 2.697 115 F HA 0.223 4.757 4.527 0.011 0.000 0.297 115 F C 2.186 178.191 175.800 0.342 0.000 1.203 115 F CA -0.253 57.960 58.000 0.355 0.000 1.421 115 F CB 0.027 39.267 39.000 0.401 0.000 1.033 115 F HN 0.302 nan 8.300 nan 0.000 0.512 116 R N 0.442 121.090 120.500 0.247 0.000 2.237 116 R HA 0.038 4.385 4.340 0.011 0.000 0.219 116 R C 1.267 177.488 176.300 -0.130 0.000 1.080 116 R CA 0.844 56.960 56.100 0.026 0.000 0.995 116 R CB 0.099 30.240 30.300 -0.264 0.000 0.875 116 R HN 0.236 nan 8.270 nan 0.000 0.462 117 R N -0.976 119.519 120.500 -0.009 0.000 2.652 117 R HA 0.033 4.380 4.340 0.011 0.000 0.372 117 R C 0.168 176.654 176.300 0.309 0.000 1.104 117 R CA -0.264 55.853 56.100 0.028 0.000 1.072 117 R CB 0.155 30.251 30.300 -0.340 0.000 1.367 117 R HN 0.138 nan 8.270 nan 0.000 0.577 118 Y N 3.639 124.119 120.300 0.299 0.000 1.807 118 Y HA -0.373 4.184 4.550 0.011 0.000 0.160 118 Y C -1.043 174.941 175.900 0.140 0.000 1.054 118 Y CA 2.849 61.135 58.100 0.310 0.000 0.792 118 Y CB -1.325 37.327 38.460 0.320 0.000 0.659 118 Y HN 0.069 nan 8.280 nan 0.000 0.624 119 P HA -0.069 nan 4.420 nan 0.000 0.226 119 P C -0.204 176.499 177.300 -0.995 0.000 1.153 119 P CA 1.583 64.145 63.100 -0.896 0.000 0.777 119 P CB -0.235 31.133 31.700 -0.555 0.000 0.794 120 F N 1.335 121.207 119.950 -0.130 0.000 2.438 120 F HA 0.280 4.813 4.527 0.011 0.000 0.315 120 F C 0.286 175.980 175.800 -0.177 0.000 1.258 120 F CA -1.148 56.760 58.000 -0.153 0.000 1.180 120 F CB 0.154 39.126 39.000 -0.046 0.000 1.412 120 F HN -0.144 nan 8.300 nan 0.000 0.544 121 D N -0.622 119.721 120.400 -0.094 0.000 2.619 121 D HA 0.415 5.062 4.640 0.011 0.000 0.241 121 D C -0.823 175.465 176.300 -0.020 0.000 1.087 121 D CA -0.662 53.291 54.000 -0.080 0.000 0.851 121 D CB 2.122 42.895 40.800 -0.043 0.000 1.474 121 D HN -0.025 nan 8.370 nan 0.000 0.478 122 S N 0.866 116.555 115.700 -0.019 0.000 2.472 122 S HA 0.426 4.903 4.470 0.011 0.000 0.303 122 S C -0.660 173.947 174.600 0.010 0.000 1.099 122 S CA -0.676 57.548 58.200 0.040 0.000 1.077 122 S CB 1.218 64.416 63.200 -0.003 0.000 1.031 122 S HN 0.336 nan 8.310 nan 0.000 0.487 123 Q N 1.243 121.058 119.800 0.024 0.000 2.351 123 Q HA 0.520 4.867 4.340 0.011 0.000 0.273 123 Q C -0.410 175.481 176.000 -0.182 0.000 1.077 123 Q CA -0.565 55.166 55.803 -0.120 0.000 0.843 123 Q CB 1.895 30.482 28.738 -0.252 0.000 1.367 123 Q HN 0.690 nan 8.270 nan 0.000 0.449 124 T N 0.265 114.684 114.554 -0.226 0.000 2.963 124 T HA 0.579 4.936 4.350 0.011 0.000 0.328 124 T C -0.491 173.928 174.700 -0.469 0.000 1.048 124 T CA -0.510 61.416 62.100 -0.289 0.000 1.033 124 T CB -0.293 68.458 68.868 -0.194 0.000 1.010 124 T HN 0.367 nan 8.240 nan 0.000 0.469 125 L N 4.295 125.212 121.223 -0.510 0.000 2.439 125 L HA 0.605 4.952 4.340 0.011 0.000 0.261 125 L C 0.541 177.083 176.870 -0.548 0.000 1.153 125 L CA -1.092 53.457 54.840 -0.485 0.000 0.808 125 L CB 0.691 42.337 42.059 -0.688 0.000 1.126 125 L HN 0.600 nan 8.230 nan 0.000 0.460 126 H N 1.959 121.023 119.070 -0.011 0.000 2.679 126 H HA 0.561 5.124 4.556 0.011 0.000 0.360 126 H C -0.837 174.382 175.328 -0.182 0.000 1.105 126 H CA -0.480 55.470 56.048 -0.163 0.000 1.196 126 H CB 2.499 31.998 29.762 -0.439 0.000 1.636 126 H HN 0.372 nan 8.280 nan 0.000 0.531 127 I N 1.838 122.398 120.570 -0.015 0.000 2.603 127 I HA 0.137 4.314 4.170 0.011 0.000 0.300 127 I C -0.254 175.811 176.117 -0.086 0.000 1.017 127 I CA -0.536 60.806 61.300 0.070 0.000 1.098 127 I CB 1.777 39.990 38.000 0.354 0.000 1.279 127 I HN 0.475 nan 8.210 nan 0.000 0.437 128 Y N 3.116 123.463 120.300 0.079 0.000 2.972 128 Y HA 0.346 4.902 4.550 0.011 0.000 0.229 128 Y C 0.064 175.872 175.900 -0.152 0.000 0.980 128 Y CA -0.162 57.937 58.100 -0.001 0.000 1.475 128 Y CB 0.117 38.599 38.460 0.037 0.000 1.459 128 Y HN 0.243 nan 8.280 nan 0.000 0.460 129 L N 1.161 122.260 121.223 -0.206 0.000 3.386 129 L HA -0.195 4.152 4.340 0.011 0.000 0.686 129 L C -0.256 176.577 176.870 -0.062 0.000 1.220 129 L CA 0.041 54.730 54.840 -0.252 0.000 1.165 129 L CB -2.428 39.469 42.059 -0.270 0.000 1.730 129 L HN 0.225 nan 8.230 nan 0.000 0.889 130 I N -2.139 118.410 120.570 -0.036 0.000 3.378 130 I HA 0.707 4.884 4.170 0.011 0.000 0.284 130 I C 0.660 176.760 176.117 -0.028 0.000 1.157 130 I CA -0.779 60.515 61.300 -0.010 0.000 1.193 130 I CB 1.268 39.251 38.000 -0.029 0.000 1.461 130 I HN 0.101 nan 8.210 nan 0.000 0.674 131 V N 1.970 121.877 119.914 -0.012 0.000 2.781 131 V HA 0.334 4.461 4.120 0.011 0.000 0.289 131 V C -0.709 175.380 176.094 -0.009 0.000 1.275 131 V CA -0.465 61.817 62.300 -0.029 0.000 0.936 131 V CB 1.653 33.450 31.823 -0.042 0.000 1.074 131 V HN 0.878 nan 8.190 nan 0.000 0.444 132 R N 3.697 124.187 120.500 -0.017 0.000 2.459 132 R HA 0.724 5.070 4.340 0.011 0.000 0.281 132 R C 0.119 176.424 176.300 0.008 0.000 1.050 132 R CA -0.080 56.018 56.100 -0.004 0.000 1.055 132 R CB 1.462 31.753 30.300 -0.015 0.000 1.045 132 R HN 0.834 nan 8.270 nan 0.000 0.495 133 S N 1.121 116.829 115.700 0.012 0.000 2.693 133 S HA 0.301 4.778 4.470 0.011 0.000 0.276 133 S C 0.520 175.127 174.600 0.011 0.000 1.192 133 S CA -1.029 57.179 58.200 0.014 0.000 0.994 133 S CB 1.887 65.091 63.200 0.006 0.000 1.012 133 S HN 0.475 nan 8.310 nan 0.000 0.550 134 V N 0.196 120.113 119.914 0.005 0.000 3.668 134 V HA 0.192 4.319 4.120 0.011 0.000 0.199 134 V C 0.658 176.741 176.094 -0.018 0.000 1.241 134 V CA 0.598 62.898 62.300 0.001 0.000 1.308 134 V CB -0.454 31.382 31.823 0.022 0.000 1.411 134 V HN 0.972 nan 8.190 nan 0.000 0.535 135 D N -1.522 118.856 120.400 -0.037 0.000 2.460 135 D HA 0.110 4.757 4.640 0.011 0.000 0.263 135 D C 0.247 176.512 176.300 -0.059 0.000 1.209 135 D CA 0.320 54.293 54.000 -0.045 0.000 0.818 135 D CB 0.299 41.069 40.800 -0.050 0.000 1.239 135 D HN 0.383 nan 8.370 nan 0.000 0.530 136 T N 0.411 114.921 114.554 -0.075 0.000 2.918 136 T HA 0.529 4.886 4.350 0.011 0.000 0.286 136 T C -0.214 174.458 174.700 -0.046 0.000 1.026 136 T CA -0.882 61.174 62.100 -0.073 0.000 1.031 136 T CB 1.861 70.659 68.868 -0.116 0.000 1.046 136 T HN -0.107 nan 8.240 nan 0.000 0.479 137 R N 1.987 122.467 120.500 -0.033 0.000 2.490 137 R HA 0.409 4.756 4.340 0.011 0.000 0.278 137 R C -0.525 175.769 176.300 -0.011 0.000 1.069 137 R CA -0.545 55.545 56.100 -0.017 0.000 1.080 137 R CB 0.137 30.428 30.300 -0.015 0.000 1.030 137 R HN 0.603 nan 8.270 nan 0.000 0.491 138 N N 1.322 120.023 118.700 0.002 0.000 2.407 138 N HA 0.409 5.156 4.740 0.011 0.000 0.277 138 N C -0.667 174.849 175.510 0.010 0.000 0.995 138 N CA -0.305 52.752 53.050 0.012 0.000 0.903 138 N CB 1.700 40.200 38.487 0.021 0.000 1.218 138 N HN 0.340 nan 8.380 nan 0.000 0.487 139 I N 2.327 122.904 120.570 0.012 0.000 2.412 139 I HA 0.408 4.585 4.170 0.011 0.000 0.296 139 I C 0.076 176.206 176.117 0.022 0.000 0.987 139 I CA -1.110 60.195 61.300 0.009 0.000 1.180 139 I CB 1.392 39.393 38.000 0.002 0.000 1.340 139 I HN 0.195 nan 8.210 nan 0.000 0.455 140 V N 4.985 124.911 119.914 0.019 0.000 2.973 140 V HA 0.723 4.850 4.120 0.011 0.000 0.314 140 V C -0.305 175.808 176.094 0.031 0.000 1.066 140 V CA -0.750 61.570 62.300 0.034 0.000 1.021 140 V CB 2.072 33.914 31.823 0.031 0.000 1.076 140 V HN 0.667 nan 8.190 nan 0.000 0.462 141 L N 0.260 121.513 121.223 0.050 0.000 2.789 141 L HA 0.691 5.038 4.340 0.011 0.000 0.258 141 L C -0.543 176.364 176.870 0.063 0.000 0.966 141 L CA -0.536 54.325 54.840 0.035 0.000 0.916 141 L CB 1.945 44.019 42.059 0.025 0.000 1.475 141 L HN 1.042 nan 8.230 nan 0.000 0.418 142 A N 1.891 124.732 122.820 0.036 0.000 2.331 142 A HA 0.662 4.989 4.320 0.011 0.000 0.283 142 A C -0.792 176.838 177.584 0.076 0.000 1.142 142 A CA -0.317 51.764 52.037 0.075 0.000 0.812 142 A CB 1.085 20.082 19.000 -0.006 0.000 1.074 142 A HN 0.339 nan 8.150 nan 0.000 0.497 143 V N 3.614 123.595 119.914 0.112 0.000 2.318 143 V HA 0.138 4.265 4.120 0.011 0.000 0.271 143 V C -0.069 176.086 176.094 0.102 0.000 1.030 143 V CA -0.384 61.972 62.300 0.093 0.000 0.844 143 V CB 1.027 32.906 31.823 0.093 0.000 1.015 143 V HN 0.948 nan 8.190 nan 0.000 0.460 144 D N 4.450 124.896 120.400 0.075 0.000 2.371 144 D HA -0.018 4.629 4.640 0.011 0.000 0.234 144 D C 1.390 177.745 176.300 0.092 0.000 1.049 144 D CA 0.621 54.667 54.000 0.076 0.000 0.907 144 D CB 0.489 41.315 40.800 0.043 0.000 0.891 144 D HN 0.497 nan 8.370 nan 0.000 0.531 145 L N -0.321 120.959 121.223 0.096 0.000 2.556 145 L HA 0.121 4.468 4.340 0.011 0.000 0.226 145 L C 1.389 178.336 176.870 0.129 0.000 1.089 145 L CA 0.400 55.298 54.840 0.097 0.000 0.864 145 L CB 0.336 42.436 42.059 0.067 0.000 1.067 145 L HN -0.243 nan 8.230 nan 0.000 0.477 146 E N -0.198 120.089 120.200 0.145 0.000 2.476 146 E HA 0.008 4.365 4.350 0.011 0.000 0.196 146 E C 1.474 178.235 176.600 0.268 0.000 1.029 146 E CA 0.013 56.526 56.400 0.188 0.000 0.896 146 E CB 0.384 30.169 29.700 0.142 0.000 1.012 146 E HN 0.041 nan 8.360 nan 0.000 0.475 147 K N 0.855 121.399 120.400 0.240 0.000 2.358 147 K HA 0.038 4.365 4.320 0.011 0.000 0.200 147 K C 0.795 177.522 176.600 0.212 0.000 1.030 147 K CA 0.409 56.846 56.287 0.249 0.000 1.097 147 K CB 0.700 33.318 32.500 0.197 0.000 0.862 147 K HN 0.135 nan 8.250 nan 0.000 0.534 148 V N -0.094 119.963 119.914 0.238 0.000 3.515 148 V HA 0.250 4.377 4.120 0.011 0.000 0.298 148 V C 0.745 176.990 176.094 0.253 0.000 1.206 148 V CA 0.004 62.435 62.300 0.218 0.000 1.253 148 V CB -1.262 30.689 31.823 0.213 0.000 1.035 148 V HN 0.165 nan 8.190 nan 0.000 0.428 149 G N 1.446 110.422 108.800 0.294 0.000 2.367 149 G HA2 0.377 4.344 3.960 0.011 0.000 0.282 149 G HA3 0.377 4.344 3.960 0.011 0.000 0.282 149 G C -0.132 174.693 174.900 -0.124 0.000 1.140 149 G CA -0.097 45.025 45.100 0.037 0.000 1.088 149 G HN 0.735 nan 8.290 nan 0.000 0.431 150 K N 2.497 122.482 120.400 -0.692 0.000 2.581 150 K HA -0.024 4.302 4.320 0.011 0.000 0.298 150 K C -0.855 175.492 176.600 -0.421 0.000 1.171 150 K CA -0.644 55.400 56.287 -0.406 0.000 1.106 150 K CB 0.322 32.768 32.500 -0.089 0.000 1.413 150 K HN 0.570 nan 8.250 nan 0.000 0.436 151 N N 1.044 119.540 118.700 -0.340 0.000 2.322 151 N HA 0.110 4.856 4.740 0.011 0.000 0.270 151 N C -0.264 175.220 175.510 -0.043 0.000 1.286 151 N CA -0.368 52.632 53.050 -0.084 0.000 0.948 151 N CB 0.518 39.003 38.487 -0.003 0.000 1.164 151 N HN 0.432 nan 8.380 nan 0.000 0.551 152 D N -0.017 120.382 120.400 -0.001 0.000 2.460 152 D HA 0.109 4.755 4.640 0.011 0.000 0.229 152 D C -0.565 175.709 176.300 -0.043 0.000 1.170 152 D CA 0.424 54.415 54.000 -0.016 0.000 0.827 152 D CB 0.131 40.932 40.800 0.002 0.000 0.973 152 D HN 0.366 nan 8.370 nan 0.000 0.496 153 D N -0.652 119.716 120.400 -0.054 0.000 2.510 153 D HA 0.010 4.656 4.640 0.011 0.000 0.234 153 D C 0.550 176.807 176.300 -0.071 0.000 1.178 153 D CA 0.003 53.954 54.000 -0.083 0.000 0.816 153 D CB 1.279 42.040 40.800 -0.065 0.000 1.143 153 D HN 0.003 nan 8.370 nan 0.000 0.526 154 V N 0.765 120.648 119.914 -0.051 0.000 2.678 154 V HA -0.066 4.061 4.120 0.011 0.000 0.304 154 V C 1.258 177.393 176.094 0.069 0.000 1.086 154 V CA 0.284 62.575 62.300 -0.014 0.000 1.246 154 V CB -0.107 31.675 31.823 -0.067 0.000 0.861 154 V HN 0.003 nan 8.190 nan 0.000 0.491 155 F N 3.594 123.538 119.950 -0.010 0.000 2.324 155 F HA 0.360 4.894 4.527 0.011 0.000 0.260 155 F C 1.133 176.956 175.800 0.039 0.000 1.073 155 F CA -0.144 57.869 58.000 0.021 0.000 1.073 155 F CB 0.297 39.323 39.000 0.043 0.000 1.114 155 F HN 0.545 nan 8.300 nan 0.000 0.588 156 L N 2.812 124.212 121.223 0.294 0.000 3.639 156 L HA -0.175 4.172 4.340 0.011 0.000 0.648 156 L C -0.358 176.614 176.870 0.170 0.000 1.130 156 L CA 0.529 55.433 54.840 0.106 0.000 1.057 156 L CB -2.095 39.975 42.059 0.019 0.000 1.428 156 L HN 0.450 nan 8.230 nan 0.000 0.829 157 T N 0.889 115.396 114.554 -0.079 0.000 2.905 157 T HA 0.421 4.778 4.350 0.011 0.000 0.299 157 T C 1.537 176.356 174.700 0.199 0.000 1.024 157 T CA 0.270 62.340 62.100 -0.050 0.000 1.151 157 T CB 0.786 69.498 68.868 -0.260 0.000 0.987 157 T HN 1.967 nan 8.240 nan 0.000 0.535 158 G N 1.576 110.468 108.800 0.154 0.000 2.155 158 G HA2 -0.220 3.747 3.960 0.011 0.000 0.257 158 G HA3 -0.220 3.747 3.960 0.011 0.000 0.257 158 G C -0.325 174.467 174.900 -0.180 0.000 0.983 158 G CA -0.149 44.958 45.100 0.013 0.000 0.676 158 G HN 0.771 nan 8.290 nan 0.000 0.528 159 W N 0.544 121.840 121.300 -0.006 0.000 2.785 159 W HA 0.588 5.255 4.660 0.012 0.000 0.333 159 W C -0.490 176.014 176.519 -0.025 0.000 1.062 159 W CA -1.042 56.280 57.345 -0.039 0.000 1.233 159 W CB 1.199 30.620 29.460 -0.064 0.000 1.413 159 W HN -0.065 nan 8.180 nan 0.000 0.489 160 D N 2.999 123.501 120.400 0.170 0.000 2.308 160 D HA 0.310 4.957 4.640 0.011 0.000 0.251 160 D C -0.172 176.199 176.300 0.117 0.000 1.127 160 D CA 0.050 54.110 54.000 0.099 0.000 0.876 160 D CB 1.379 42.199 40.800 0.035 0.000 1.176 160 D HN 0.189 nan 8.370 nan 0.000 0.446 161 I N 1.998 122.609 120.570 0.068 0.000 2.336 161 I HA 0.083 4.259 4.170 0.011 0.000 0.292 161 I C 1.236 177.364 176.117 0.017 0.000 0.991 161 I CA -0.393 60.923 61.300 0.027 0.000 1.227 161 I CB 1.606 39.602 38.000 -0.006 0.000 1.366 161 I HN 0.208 nan 8.210 nan 0.000 0.466 162 E N 2.853 123.060 120.200 0.011 0.000 2.127 162 E HA 0.061 4.418 4.350 0.011 0.000 0.191 162 E C -0.370 176.241 176.600 0.019 0.000 0.964 162 E CA 0.592 57.000 56.400 0.013 0.000 0.832 162 E CB 0.442 30.148 29.700 0.009 0.000 0.790 162 E HN 0.717 nan 8.360 nan 0.000 0.465 163 S N -1.095 114.622 115.700 0.029 0.000 2.602 163 S HA 0.248 4.724 4.470 0.011 0.000 0.301 163 S C -1.220 173.462 174.600 0.136 0.000 1.091 163 S CA -0.877 57.359 58.200 0.060 0.000 0.895 163 S CB -0.476 62.743 63.200 0.032 0.000 1.090 163 S HN 0.147 nan 8.310 nan 0.000 0.449 164 F N 3.746 123.682 119.950 -0.024 0.000 2.385 164 F HA 0.638 5.172 4.527 0.011 0.000 0.360 164 F C 0.506 176.327 175.800 0.034 0.000 1.122 164 F CA 0.081 58.081 58.000 -0.000 0.000 1.090 164 F CB 0.972 39.972 39.000 -0.000 0.000 1.150 164 F HN 0.963 nan 8.300 nan 0.000 0.472 165 T N 2.507 116.933 114.554 -0.213 0.000 2.716 165 T HA 0.920 5.277 4.350 0.011 0.000 0.286 165 T C -0.950 173.530 174.700 -0.366 0.000 1.052 165 T CA -1.015 60.938 62.100 -0.245 0.000 1.024 165 T CB 1.725 70.528 68.868 -0.108 0.000 1.349 165 T HN 0.747 nan 8.240 nan 0.000 0.525 166 A N 0.136 122.770 122.820 -0.310 0.000 2.594 166 A HA 0.659 4.985 4.320 0.011 0.000 0.295 166 A C -0.980 176.430 177.584 -0.289 0.000 1.071 166 A CA -0.822 50.957 52.037 -0.430 0.000 0.685 166 A CB 1.501 19.937 19.000 -0.939 0.000 1.285 166 A HN 0.899 nan 8.150 nan 0.000 0.405 167 V N 3.732 123.495 119.914 -0.252 0.000 2.381 167 V HA 0.137 4.264 4.120 0.011 0.000 0.257 167 V C 1.849 177.848 176.094 -0.158 0.000 1.057 167 V CA 0.472 62.681 62.300 -0.151 0.000 1.013 167 V CB -0.024 31.746 31.823 -0.088 0.000 1.069 167 V HN 1.116 nan 8.190 nan 0.000 0.484 168 V N 2.893 122.731 119.914 -0.126 0.000 2.250 168 V HA -0.173 3.954 4.120 0.011 0.000 0.250 168 V C 1.188 177.233 176.094 -0.082 0.000 1.060 168 V CA 1.242 63.482 62.300 -0.100 0.000 1.030 168 V CB -0.651 31.130 31.823 -0.069 0.000 0.643 168 V HN 0.693 nan 8.190 nan 0.000 0.445 169 K N 2.958 123.313 120.400 -0.074 0.000 2.338 169 K HA 0.339 4.666 4.320 0.011 0.000 0.290 169 K C -2.210 174.341 176.600 -0.081 0.000 1.069 169 K CA -1.406 54.839 56.287 -0.069 0.000 0.941 169 K CB 0.559 33.020 32.500 -0.066 0.000 1.023 169 K HN 0.486 nan 8.250 nan 0.000 0.477 170 P HA 0.115 nan 4.420 nan 0.000 0.274 170 P C -0.960 176.258 177.300 -0.136 0.000 1.246 170 P CA -0.551 62.498 63.100 -0.085 0.000 0.795 170 P CB 0.755 32.420 31.700 -0.058 0.000 1.006 171 A N 1.733 124.436 122.820 -0.195 0.000 2.271 171 A HA 0.462 4.789 4.320 0.011 0.000 0.317 171 A C -0.426 176.875 177.584 -0.472 0.000 1.245 171 A CA -0.550 51.267 52.037 -0.368 0.000 0.857 171 A CB -0.312 18.397 19.000 -0.484 0.000 1.175 171 A HN 0.475 nan 8.150 nan 0.000 0.512 172 N N 1.745 120.201 118.700 -0.406 0.000 2.437 172 N HA 0.590 5.337 4.740 0.011 0.000 0.259 172 N C -0.942 174.368 175.510 -0.333 0.000 0.983 172 N CA 0.001 52.884 53.050 -0.278 0.000 0.937 172 N CB 0.595 39.005 38.487 -0.128 0.000 1.122 172 N HN 0.517 nan 8.380 nan 0.000 0.499 173 F N 0.570 120.489 119.950 -0.051 0.000 2.375 173 F HA 0.690 5.224 4.527 0.011 0.000 0.317 173 F C 0.892 176.668 175.800 -0.040 0.000 1.124 173 F CA -1.121 56.850 58.000 -0.049 0.000 1.050 173 F CB 0.818 39.784 39.000 -0.057 0.000 1.314 173 F HN 0.298 nan 8.300 nan 0.000 0.511 174 A N 1.885 124.822 122.820 0.195 0.000 2.323 174 A HA 0.649 4.975 4.320 0.011 0.000 0.305 174 A C -1.712 175.922 177.584 0.085 0.000 1.275 174 A CA -0.438 51.659 52.037 0.101 0.000 0.804 174 A CB 0.509 19.540 19.000 0.052 0.000 1.152 174 A HN 0.577 nan 8.150 nan 0.000 0.487 175 L N 2.283 123.536 121.223 0.050 0.000 2.318 175 L HA 0.489 4.835 4.340 0.011 0.000 0.277 175 L C -0.002 176.858 176.870 -0.017 0.000 1.008 175 L CA 0.227 55.060 54.840 -0.012 0.000 0.846 175 L CB 0.059 42.069 42.059 -0.080 0.000 1.220 175 L HN 0.896 nan 8.230 nan 0.000 0.423 176 E N 3.095 123.286 120.200 -0.015 0.000 2.302 176 E HA -0.268 4.089 4.350 0.011 0.000 0.186 176 E C -0.357 176.239 176.600 -0.008 0.000 1.444 176 E CA 0.788 57.179 56.400 -0.014 0.000 0.671 176 E CB -1.146 28.541 29.700 -0.023 0.000 1.122 176 E HN 0.875 nan 8.360 nan 0.000 0.366 177 D N -0.149 120.250 120.400 -0.003 0.000 2.737 177 D HA -0.231 4.416 4.640 0.011 0.000 0.233 177 D C -0.322 175.978 176.300 -0.001 0.000 1.155 177 D CA 1.605 55.605 54.000 -0.002 0.000 0.667 177 D CB -0.233 40.564 40.800 -0.005 0.000 1.060 177 D HN 0.411 nan 8.370 nan 0.000 0.427 178 R N -0.100 120.402 120.500 0.004 0.000 2.745 178 R HA 0.224 4.570 4.340 0.011 0.000 0.290 178 R C -1.068 175.243 176.300 0.020 0.000 1.260 178 R CA -0.928 55.176 56.100 0.006 0.000 1.045 178 R CB 0.750 31.050 30.300 0.000 0.000 1.257 178 R HN 0.116 nan 8.270 nan 0.000 0.400 179 L N 0.783 122.021 121.223 0.025 0.000 2.499 179 L HA 0.312 4.658 4.340 0.011 0.000 0.273 179 L C -0.210 176.693 176.870 0.055 0.000 1.195 179 L CA 0.691 55.559 54.840 0.047 0.000 0.882 179 L CB 0.353 42.428 42.059 0.027 0.000 1.133 179 L HN 0.541 nan 8.230 nan 0.000 0.483 180 E N 1.721 121.986 120.200 0.109 0.000 2.303 180 E HA 0.675 5.032 4.350 0.011 0.000 0.254 180 E C -0.972 175.721 176.600 0.155 0.000 0.979 180 E CA -1.042 55.424 56.400 0.110 0.000 0.843 180 E CB 1.758 31.510 29.700 0.086 0.000 1.245 180 E HN 0.723 nan 8.360 nan 0.000 0.413 181 S N 0.505 116.278 115.700 0.122 0.000 2.677 181 S HA 0.272 4.749 4.470 0.011 0.000 0.283 181 S C -1.475 173.183 174.600 0.095 0.000 1.159 181 S CA -0.730 57.521 58.200 0.084 0.000 1.001 181 S CB 0.719 63.934 63.200 0.025 0.000 1.032 181 S HN 0.381 nan 8.310 nan 0.000 0.487 182 K N 5.288 125.759 120.400 0.118 0.000 2.270 182 K HA 0.628 4.955 4.320 0.011 0.000 0.255 182 K C -1.385 175.246 176.600 0.052 0.000 0.936 182 K CA -0.684 55.674 56.287 0.118 0.000 0.809 182 K CB 1.011 33.671 32.500 0.266 0.000 1.131 182 K HN 0.632 nan 8.250 nan 0.000 0.427 183 L N 1.885 123.160 121.223 0.086 0.000 2.319 183 L HA 0.363 4.710 4.340 0.011 0.000 0.267 183 L C -0.806 176.180 176.870 0.192 0.000 1.011 183 L CA -0.898 53.983 54.840 0.070 0.000 0.818 183 L CB 1.945 44.042 42.059 0.063 0.000 1.316 183 L HN 0.697 nan 8.230 nan 0.000 0.432 184 D N 0.743 121.181 120.400 0.064 0.000 2.446 184 D HA 0.238 4.885 4.640 0.011 0.000 0.251 184 D C -1.308 174.971 176.300 -0.036 0.000 1.137 184 D CA -0.215 53.902 54.000 0.195 0.000 0.890 184 D CB 0.437 41.361 40.800 0.207 0.000 1.071 184 D HN 0.100 nan 8.370 nan 0.000 0.528 185 Y N 1.901 122.257 120.300 0.094 0.000 2.350 185 Y HA 0.306 4.863 4.550 0.011 0.000 0.340 185 Y C 0.708 176.688 175.900 0.134 0.000 1.006 185 Y CA -0.235 57.892 58.100 0.045 0.000 1.166 185 Y CB 1.154 39.696 38.460 0.137 0.000 1.168 185 Y HN 0.147 nan 8.280 nan 0.000 0.502 186 Q N 3.718 123.598 119.800 0.134 0.000 2.333 186 Q HA 0.377 4.724 4.340 0.011 0.000 0.265 186 Q C -1.462 174.662 176.000 0.208 0.000 0.989 186 Q CA -1.063 54.784 55.803 0.074 0.000 0.842 186 Q CB 2.142 30.875 28.738 -0.009 0.000 1.262 186 Q HN 0.463 nan 8.270 nan 0.000 0.451 187 L N 3.859 125.132 121.223 0.083 0.000 2.295 187 L HA 0.356 4.702 4.340 0.011 0.000 0.281 187 L C -0.866 175.912 176.870 -0.154 0.000 1.018 187 L CA -0.207 54.648 54.840 0.026 0.000 0.841 187 L CB 0.777 42.730 42.059 -0.177 0.000 1.218 187 L HN 0.430 nan 8.230 nan 0.000 0.424 188 R N 6.351 126.802 120.500 -0.081 0.000 2.254 188 R HA 0.594 4.941 4.340 0.011 0.000 0.318 188 R C -0.725 175.523 176.300 -0.086 0.000 1.031 188 R CA -0.345 55.695 56.100 -0.099 0.000 0.905 188 R CB 0.846 31.116 30.300 -0.050 0.000 1.050 188 R HN 0.772 nan 8.270 nan 0.000 0.456 189 I N -1.181 119.333 120.570 -0.093 0.000 2.686 189 I HA 0.469 4.645 4.170 0.011 0.000 0.295 189 I C -0.126 176.099 176.117 0.180 0.000 1.114 189 I CA -0.931 60.376 61.300 0.012 0.000 1.038 189 I CB 2.429 40.352 38.000 -0.127 0.000 1.238 189 I HN 0.396 nan 8.210 nan 0.000 0.420 190 S N 4.194 120.034 115.700 0.233 0.000 2.501 190 S HA 0.609 5.086 4.470 0.011 0.000 0.301 190 S C -0.309 174.379 174.600 0.145 0.000 1.096 190 S CA -0.840 57.480 58.200 0.199 0.000 1.063 190 S CB 1.878 65.133 63.200 0.092 0.000 1.042 190 S HN 0.900 nan 8.310 nan 0.000 0.494 191 R N 1.566 121.931 120.500 -0.226 0.000 2.594 191 R HA 0.178 4.524 4.340 0.011 0.000 0.272 191 R C -0.189 175.831 176.300 -0.466 0.000 1.074 191 R CA -0.061 55.526 56.100 -0.855 0.000 1.105 191 R CB 0.288 29.846 30.300 -1.236 0.000 1.008 191 R HN 0.793 nan 8.270 nan 0.000 0.472 192 Q N 4.347 123.830 119.800 -0.528 0.000 2.837 192 Q HA 0.053 4.400 4.340 0.011 0.000 0.235 192 Q C -1.002 174.700 176.000 -0.497 0.000 1.348 192 Q CA -0.328 55.221 55.803 -0.423 0.000 0.990 192 Q CB -0.116 28.459 28.738 -0.272 0.000 1.570 192 Q HN 0.492 nan 8.270 nan 0.000 0.575 193 Y N -0.678 119.321 120.300 -0.501 0.000 2.578 193 Y HA 0.151 4.707 4.550 0.011 0.000 0.339 193 Y C 0.427 176.288 175.900 -0.066 0.000 1.231 193 Y CA -0.312 57.413 58.100 -0.625 0.000 1.461 193 Y CB 0.283 38.351 38.460 -0.653 0.000 1.323 193 Y HN 0.499 nan 8.280 nan 0.000 0.590 194 F N -0.106 119.790 119.950 -0.090 0.000 1.778 194 F HA -0.209 4.325 4.527 0.012 0.000 0.253 194 F C 1.721 177.600 175.800 0.132 0.000 1.274 194 F CA 1.036 59.039 58.000 0.004 0.000 1.218 194 F CB -1.155 37.732 39.000 -0.187 0.000 2.095 194 F HN 0.407 nan 8.300 nan 0.000 0.102 195 S N 1.033 116.772 115.700 0.065 0.000 2.488 195 S HA -0.193 4.284 4.470 0.011 0.000 0.246 195 S C 1.477 176.115 174.600 0.063 0.000 0.992 195 S CA 1.668 59.855 58.200 -0.022 0.000 0.963 195 S CB -0.950 62.355 63.200 0.174 0.000 0.754 195 S HN 0.583 nan 8.310 nan 0.000 0.519 196 Y N 1.133 121.359 120.300 -0.124 0.000 2.373 196 Y HA 0.214 4.770 4.550 0.011 0.000 0.293 196 Y C 1.950 177.808 175.900 -0.070 0.000 1.129 196 Y CA -0.609 57.449 58.100 -0.071 0.000 1.226 196 Y CB -0.699 37.709 38.460 -0.087 0.000 1.000 196 Y HN 0.261 nan 8.280 nan 0.000 0.549 197 I N 0.068 120.663 120.570 0.041 0.000 2.188 197 I HA -0.103 4.073 4.170 0.011 0.000 0.237 197 I C -0.617 175.433 176.117 -0.111 0.000 1.073 197 I CA 0.673 61.964 61.300 -0.016 0.000 1.359 197 I CB -1.634 36.377 38.000 0.018 0.000 1.083 197 I HN -0.067 nan 8.210 nan 0.000 0.412 198 P HA -0.100 nan 4.420 nan 0.000 0.223 198 P C 0.684 177.940 177.300 -0.074 0.000 1.144 198 P CA 1.442 64.463 63.100 -0.133 0.000 0.783 198 P CB -0.051 31.531 31.700 -0.198 0.000 0.771 199 N N -2.563 116.093 118.700 -0.074 0.000 2.257 199 N HA 0.146 4.893 4.740 0.011 0.000 0.200 199 N C 0.924 176.465 175.510 0.053 0.000 1.163 199 N CA 0.248 53.289 53.050 -0.015 0.000 0.891 199 N CB 0.912 39.367 38.487 -0.054 0.000 1.067 199 N HN 0.089 nan 8.380 nan 0.000 0.497 200 I N 0.159 120.717 120.570 -0.021 0.000 3.680 200 I HA 0.088 4.265 4.170 0.011 0.000 0.261 200 I C 1.769 177.770 176.117 -0.193 0.000 1.121 200 I CA 0.041 61.325 61.300 -0.027 0.000 1.429 200 I CB -0.331 37.669 38.000 0.000 0.000 1.719 200 I HN -0.196 nan 8.210 nan 0.000 0.413 201 I N 1.729 122.242 120.570 -0.095 0.000 2.099 201 I HA -0.250 3.927 4.170 0.011 0.000 0.239 201 I C 2.694 178.654 176.117 -0.262 0.000 1.066 201 I CA 1.722 62.966 61.300 -0.093 0.000 1.324 201 I CB -0.963 37.073 38.000 0.061 0.000 1.037 201 I HN 0.141 nan 8.210 nan 0.000 0.401 202 L N 0.372 121.412 121.223 -0.306 0.000 1.943 202 L HA -0.184 4.163 4.340 0.011 0.000 0.215 202 L C -0.052 176.313 176.870 -0.841 0.000 1.074 202 L CA 2.036 56.508 54.840 -0.613 0.000 0.759 202 L CB -2.185 39.553 42.059 -0.536 0.000 0.888 202 L HN 0.130 nan 8.230 nan 0.000 0.433 203 P HA -0.236 nan 4.420 nan 0.000 0.217 203 P C 1.790 178.705 177.300 -0.641 0.000 1.148 203 P CA 1.645 64.513 63.100 -0.386 0.000 0.828 203 P CB -0.091 31.544 31.700 -0.110 0.000 0.783 204 M N -1.589 117.473 119.600 -0.897 0.000 2.229 204 M HA -0.109 4.378 4.480 0.011 0.000 0.264 204 M C 1.800 177.762 176.300 -0.563 0.000 1.063 204 M CA 1.564 56.315 55.300 -0.916 0.000 1.114 204 M CB -0.500 31.627 32.600 -0.788 0.000 1.387 204 M HN -0.059 nan 8.290 nan 0.000 0.420 205 L N -0.589 120.283 121.223 -0.585 0.000 2.005 205 L HA -0.199 4.147 4.340 0.011 0.000 0.207 205 L C 2.273 178.612 176.870 -0.885 0.000 1.072 205 L CA 1.455 55.851 54.840 -0.739 0.000 0.744 205 L CB -0.725 40.999 42.059 -0.558 0.000 0.895 205 L HN 0.264 nan 8.230 nan 0.000 0.433 206 F N 0.617 120.290 119.950 -0.461 0.000 2.087 206 F HA -0.355 4.179 4.527 0.012 0.000 0.299 206 F C 2.559 178.186 175.800 -0.289 0.000 1.100 206 F CA 1.475 59.333 58.000 -0.236 0.000 1.226 206 F CB -0.494 38.456 39.000 -0.082 0.000 0.983 206 F HN 0.144 nan 8.300 nan 0.000 0.479 207 I N -0.627 119.885 120.570 -0.097 0.000 2.208 207 I HA -0.268 3.908 4.170 0.011 0.000 0.245 207 I C 2.343 178.294 176.117 -0.276 0.000 1.097 207 I CA 1.468 62.708 61.300 -0.099 0.000 1.363 207 I CB -0.836 37.159 38.000 -0.009 0.000 1.051 207 I HN 0.174 nan 8.210 nan 0.000 0.413 208 L N 0.551 121.444 121.223 -0.549 0.000 2.127 208 L HA -0.161 4.186 4.340 0.011 0.000 0.211 208 L C 2.135 178.265 176.870 -1.233 0.000 1.089 208 L CA 1.909 56.148 54.840 -1.002 0.000 0.757 208 L CB -0.598 40.746 42.059 -1.191 0.000 0.899 208 L HN 0.141 nan 8.230 nan 0.000 0.434 209 F N -0.049 119.496 119.950 -0.675 0.000 2.094 209 F HA -0.039 4.494 4.527 0.010 0.000 0.291 209 F C 2.407 178.035 175.800 -0.287 0.000 1.109 209 F CA 1.062 58.778 58.000 -0.473 0.000 1.221 209 F CB -1.167 37.803 39.000 -0.050 0.000 1.014 209 F HN -0.052 nan 8.300 nan 0.000 0.473 210 I N 0.202 120.777 120.570 0.008 0.000 2.181 210 I HA -0.426 3.750 4.170 0.011 0.000 0.247 210 I C 2.700 178.766 176.117 -0.085 0.000 1.081 210 I CA 1.809 63.096 61.300 -0.022 0.000 1.340 210 I CB -0.949 37.038 38.000 -0.022 0.000 1.036 210 I HN 0.279 nan 8.210 nan 0.000 0.417 211 S N 2.054 117.610 115.700 -0.241 0.000 2.378 211 S HA -0.236 4.241 4.470 0.011 0.000 0.229 211 S C 1.437 175.927 174.600 -0.183 0.000 1.052 211 S CA 2.056 60.084 58.200 -0.286 0.000 1.084 211 S CB -0.642 62.138 63.200 -0.700 0.000 0.950 211 S HN 0.675 nan 8.310 nan 0.000 0.440 212 W N 0.819 121.962 121.300 -0.262 0.000 3.194 212 W HA 0.595 5.261 4.660 0.009 0.000 0.408 212 W C 1.465 177.842 176.519 -0.237 0.000 1.072 212 W CA -0.607 56.429 57.345 -0.514 0.000 1.953 212 W CB -1.548 27.579 29.460 -0.555 0.000 1.091 212 W HN 0.075 nan 8.180 nan 0.000 0.699 213 T N 1.688 116.365 114.554 0.206 0.000 2.803 213 T HA -0.142 4.215 4.350 0.011 0.000 0.269 213 T C 1.858 176.712 174.700 0.257 0.000 1.052 213 T CA 2.371 64.570 62.100 0.165 0.000 1.136 213 T CB -0.247 68.646 68.868 0.042 0.000 0.864 213 T HN 0.316 nan 8.240 nan 0.000 0.467 214 A N -0.476 122.395 122.820 0.085 0.000 2.250 214 A HA 0.243 4.570 4.320 0.011 0.000 0.208 214 A C 1.515 179.219 177.584 0.200 0.000 1.254 214 A CA 0.262 52.363 52.037 0.105 0.000 0.858 214 A CB -1.029 17.991 19.000 0.034 0.000 0.820 214 A HN 0.672 nan 8.150 nan 0.000 0.484 215 F N -1.830 118.300 119.950 0.300 0.000 2.262 215 F HA -0.046 4.487 4.527 0.010 0.000 0.292 215 F C 1.473 177.247 175.800 -0.045 0.000 1.081 215 F CA -0.199 57.808 58.000 0.012 0.000 1.355 215 F CB -0.005 38.839 39.000 -0.260 0.000 1.069 215 F HN 0.442 nan 8.300 nan 0.000 0.506 216 W N 1.666 123.074 121.300 0.180 0.000 3.310 216 W HA 0.205 4.869 4.660 0.008 0.000 0.395 216 W C 0.404 176.968 176.519 0.075 0.000 1.059 216 W CA 0.158 57.559 57.345 0.095 0.000 1.845 216 W CB -0.401 29.100 29.460 0.068 0.000 0.908 216 W HN -0.153 nan 8.180 nan 0.000 0.798 217 S N -0.759 115.093 115.700 0.254 0.000 2.564 217 S HA 0.469 4.946 4.470 0.011 0.000 0.274 217 S C 0.524 175.210 174.600 0.142 0.000 1.124 217 S CA -0.351 57.957 58.200 0.181 0.000 0.869 217 S CB 1.841 65.143 63.200 0.170 0.000 1.105 217 S HN -0.005 nan 8.310 nan 0.000 0.472 218 T N 0.926 115.553 114.554 0.122 0.000 2.975 218 T HA 0.169 4.526 4.350 0.011 0.000 0.261 218 T C 0.453 175.243 174.700 0.150 0.000 0.984 218 T CA 0.128 62.299 62.100 0.117 0.000 0.911 218 T CB 0.058 68.975 68.868 0.081 0.000 1.127 218 T HN 0.724 nan 8.240 nan 0.000 0.514 219 S N 1.940 117.723 115.700 0.137 0.000 2.465 219 S HA 0.212 4.689 4.470 0.011 0.000 0.280 219 S C 0.696 175.404 174.600 0.180 0.000 1.232 219 S CA -0.679 57.606 58.200 0.143 0.000 1.066 219 S CB 0.398 63.654 63.200 0.094 0.000 0.929 219 S HN 0.271 nan 8.310 nan 0.000 0.494 220 Y N 3.007 123.332 120.300 0.041 0.000 2.220 220 Y HA -0.031 4.524 4.550 0.007 0.000 0.291 220 Y C 2.314 178.188 175.900 -0.044 0.000 1.129 220 Y CA 1.732 59.799 58.100 -0.055 0.000 1.161 220 Y CB -0.366 37.919 38.460 -0.292 0.000 0.997 220 Y HN 0.780 nan 8.280 nan 0.000 0.522 221 E N 0.521 120.721 120.200 -0.000 0.000 2.097 221 E HA -0.211 4.146 4.350 0.011 0.000 0.196 221 E C 1.897 178.443 176.600 -0.089 0.000 1.000 221 E CA 1.528 57.883 56.400 -0.075 0.000 0.804 221 E CB -0.418 29.284 29.700 0.003 0.000 0.740 221 E HN 0.477 nan 8.360 nan 0.000 0.454 222 A N -0.227 122.576 122.820 -0.029 0.000 2.308 222 A HA 0.095 4.422 4.320 0.011 0.000 0.217 222 A C 1.475 179.050 177.584 -0.014 0.000 1.216 222 A CA 0.105 52.133 52.037 -0.016 0.000 0.864 222 A CB -0.008 19.002 19.000 0.017 0.000 0.902 222 A HN 0.085 nan 8.150 nan 0.000 0.499 223 N N -0.624 118.057 118.700 -0.032 0.000 2.388 223 N HA -0.010 4.737 4.740 0.011 0.000 0.176 223 N C 1.679 177.143 175.510 -0.078 0.000 1.062 223 N CA 1.384 54.431 53.050 -0.005 0.000 0.895 223 N CB 0.454 38.995 38.487 0.089 0.000 1.018 223 N HN 0.415 nan 8.380 nan 0.000 0.456 224 V N -2.695 117.095 119.914 -0.207 0.000 2.492 224 V HA 0.069 4.196 4.120 0.011 0.000 0.241 224 V C 1.735 177.760 176.094 -0.115 0.000 1.041 224 V CA 1.245 63.416 62.300 -0.215 0.000 1.057 224 V CB -1.117 30.464 31.823 -0.403 0.000 0.711 224 V HN -0.019 nan 8.190 nan 0.000 0.468 225 T N 1.409 115.897 114.554 -0.111 0.000 2.946 225 T HA -0.059 4.297 4.350 0.011 0.000 0.270 225 T C 1.485 176.166 174.700 -0.031 0.000 1.129 225 T CA 1.819 63.884 62.100 -0.058 0.000 1.103 225 T CB -0.310 68.530 68.868 -0.048 0.000 0.839 225 T HN 0.301 nan 8.240 nan 0.000 0.544 226 L N 0.024 121.229 121.223 -0.030 0.000 2.639 226 L HA 0.150 4.496 4.340 0.011 0.000 0.183 226 L C 2.519 179.392 176.870 0.005 0.000 1.308 226 L CA 0.823 55.657 54.840 -0.009 0.000 0.875 226 L CB -0.945 41.112 42.059 -0.004 0.000 1.189 226 L HN 0.055 nan 8.230 nan 0.000 0.523 227 V N -0.003 119.913 119.914 0.004 0.000 2.370 227 V HA -0.266 3.861 4.120 0.011 0.000 0.252 227 V C 2.533 178.698 176.094 0.118 0.000 1.068 227 V CA 1.508 63.832 62.300 0.040 0.000 1.061 227 V CB -0.795 31.059 31.823 0.052 0.000 0.656 227 V HN 0.266 nan 8.190 nan 0.000 0.455 228 V N -0.373 119.576 119.914 0.059 0.000 2.346 228 V HA -0.176 3.951 4.120 0.011 0.000 0.244 228 V C 2.587 178.711 176.094 0.050 0.000 1.037 228 V CA 2.084 64.418 62.300 0.057 0.000 1.029 228 V CB -0.459 31.368 31.823 0.006 0.000 0.663 228 V HN 0.547 nan 8.190 nan 0.000 0.454 229 S N 0.498 116.215 115.700 0.029 0.000 2.402 229 S HA -0.244 4.232 4.470 0.011 0.000 0.233 229 S C 2.109 176.739 174.600 0.051 0.000 1.030 229 S CA 2.146 60.362 58.200 0.026 0.000 1.003 229 S CB -0.427 62.781 63.200 0.013 0.000 0.813 229 S HN 0.896 nan 8.310 nan 0.000 0.477 230 T N 0.195 114.806 114.554 0.095 0.000 2.896 230 T HA 0.094 4.451 4.350 0.011 0.000 0.263 230 T C 1.735 176.511 174.700 0.127 0.000 1.050 230 T CA 0.698 62.891 62.100 0.154 0.000 1.140 230 T CB -0.504 68.487 68.868 0.206 0.000 0.877 230 T HN 0.215 nan 8.240 nan 0.000 0.457 231 L N 1.182 122.449 121.223 0.073 0.000 2.042 231 L HA 0.084 4.430 4.340 0.011 0.000 0.210 231 L C 2.354 179.128 176.870 -0.159 0.000 1.076 231 L CA 1.331 55.953 54.840 -0.363 0.000 0.749 231 L CB -0.912 41.055 42.059 -0.153 0.000 0.893 231 L HN 0.307 nan 8.230 nan 0.000 0.432 232 I N -0.345 120.205 120.570 -0.033 0.000 2.087 232 I HA -0.425 3.752 4.170 0.011 0.000 0.240 232 I C 2.451 178.567 176.117 -0.002 0.000 1.054 232 I CA 1.796 63.093 61.300 -0.006 0.000 1.311 232 I CB -0.535 37.467 38.000 0.002 0.000 1.024 232 I HN 0.432 nan 8.210 nan 0.000 0.402 233 A N -0.874 121.960 122.820 0.024 0.000 2.070 233 A HA -0.296 4.031 4.320 0.011 0.000 0.220 233 A C 2.007 179.687 177.584 0.159 0.000 1.159 233 A CA 1.913 53.993 52.037 0.073 0.000 0.656 233 A CB -0.918 18.155 19.000 0.121 0.000 0.800 233 A HN 0.621 nan 8.150 nan 0.000 0.453 234 H N -0.178 118.853 119.070 -0.066 0.000 2.363 234 H HA 0.020 4.583 4.556 0.011 0.000 0.301 234 H C 1.700 176.961 175.328 -0.110 0.000 1.074 234 H CA 1.859 57.812 56.048 -0.158 0.000 1.354 234 H CB -0.215 29.184 29.762 -0.605 0.000 1.397 234 H HN 0.417 nan 8.280 nan 0.000 0.516 235 I N 0.395 120.932 120.570 -0.055 0.000 2.208 235 I HA -0.300 3.876 4.170 0.011 0.000 0.245 235 I C 2.576 178.649 176.117 -0.073 0.000 1.097 235 I CA 1.243 62.544 61.300 0.001 0.000 1.363 235 I CB -0.463 37.574 38.000 0.063 0.000 1.051 235 I HN 0.413 nan 8.210 nan 0.000 0.413 236 A N -0.179 122.582 122.820 -0.099 0.000 2.178 236 A HA -0.155 4.171 4.320 0.011 0.000 0.218 236 A C 1.932 179.287 177.584 -0.381 0.000 1.157 236 A CA 1.474 53.381 52.037 -0.216 0.000 0.689 236 A CB -0.719 18.136 19.000 -0.242 0.000 0.787 236 A HN 0.396 nan 8.150 nan 0.000 0.465 237 F N -1.154 118.648 119.950 -0.247 0.000 2.343 237 F HA 0.080 4.613 4.527 0.011 0.000 0.286 237 F C 2.041 177.669 175.800 -0.288 0.000 1.057 237 F CA 0.855 58.688 58.000 -0.279 0.000 1.365 237 F CB -0.555 38.239 39.000 -0.344 0.000 1.114 237 F HN 0.265 nan 8.300 nan 0.000 0.545 238 N N 0.756 119.341 118.700 -0.191 0.000 2.132 238 N HA -0.240 4.507 4.740 0.011 0.000 0.191 238 N C 1.655 177.122 175.510 -0.072 0.000 1.015 238 N CA 1.516 54.492 53.050 -0.125 0.000 0.864 238 N CB -0.220 38.253 38.487 -0.022 0.000 1.006 238 N HN 0.170 nan 8.380 nan 0.000 0.430 239 I N -0.532 119.986 120.570 -0.088 0.000 2.333 239 I HA -0.096 4.080 4.170 0.011 0.000 0.246 239 I C 1.864 177.909 176.117 -0.121 0.000 1.106 239 I CA 0.318 61.564 61.300 -0.091 0.000 1.411 239 I CB -0.210 37.735 38.000 -0.092 0.000 1.082 239 I HN 0.229 nan 8.210 nan 0.000 0.420 240 L N -0.328 120.799 121.223 -0.160 0.000 2.079 240 L HA -0.198 4.148 4.340 0.011 0.000 0.210 240 L C 2.279 179.064 176.870 -0.142 0.000 1.081 240 L CA 1.857 56.595 54.840 -0.170 0.000 0.752 240 L CB -0.373 41.546 42.059 -0.234 0.000 0.896 240 L HN 0.050 nan 8.230 nan 0.000 0.433 241 V N -0.898 118.937 119.914 -0.132 0.000 2.379 241 V HA -0.169 3.958 4.120 0.011 0.000 0.243 241 V C 2.382 178.354 176.094 -0.204 0.000 1.035 241 V CA 1.455 63.656 62.300 -0.165 0.000 1.035 241 V CB -0.441 31.298 31.823 -0.140 0.000 0.673 241 V HN 0.536 nan 8.190 nan 0.000 0.457 242 E N -0.350 119.756 120.200 -0.156 0.000 2.331 242 E HA -0.231 4.126 4.350 0.011 0.000 0.199 242 E C 2.064 178.575 176.600 -0.148 0.000 1.008 242 E CA 1.537 57.846 56.400 -0.150 0.000 0.843 242 E CB 0.061 29.706 29.700 -0.091 0.000 0.761 242 E HN 0.558 nan 8.360 nan 0.000 0.507 243 T N 0.155 114.628 114.554 -0.135 0.000 2.814 243 T HA 0.016 4.372 4.350 0.011 0.000 0.254 243 T C 1.182 175.816 174.700 -0.110 0.000 1.037 243 T CA 0.372 62.406 62.100 -0.110 0.000 1.143 243 T CB -0.014 68.798 68.868 -0.094 0.000 0.866 243 T HN 0.134 nan 8.240 nan 0.000 0.431 244 N N 1.739 120.370 118.700 -0.115 0.000 2.683 244 N HA 0.178 4.925 4.740 0.011 0.000 0.256 244 N C -1.124 174.315 175.510 -0.119 0.000 1.270 244 N CA 0.149 53.154 53.050 -0.075 0.000 0.954 244 N CB 0.048 38.516 38.487 -0.032 0.000 1.289 244 N HN 0.185 nan 8.380 nan 0.000 0.508 245 L N 0.416 121.516 121.223 -0.206 0.000 2.556 245 L HA 0.468 4.814 4.340 0.011 0.000 0.257 245 L C -2.403 174.280 176.870 -0.311 0.000 0.955 245 L CA -1.640 52.979 54.840 -0.368 0.000 0.850 245 L CB 2.604 44.338 42.059 -0.541 0.000 1.398 245 L HN -0.057 nan 8.230 nan 0.000 0.412 246 P HA 0.302 nan 4.420 nan 0.000 0.281 246 P C -1.197 175.991 177.300 -0.186 0.000 1.281 246 P CA -0.616 62.364 63.100 -0.201 0.000 0.811 246 P CB 0.678 32.322 31.700 -0.094 0.000 1.154 247 K N 1.055 121.392 120.400 -0.106 0.000 2.155 247 K HA 0.155 4.482 4.320 0.011 0.000 0.240 247 K C 0.393 176.922 176.600 -0.118 0.000 1.193 247 K CA 0.133 56.357 56.287 -0.106 0.000 1.104 247 K CB -1.321 31.140 32.500 -0.064 0.000 1.558 247 K HN 0.519 nan 8.250 nan 0.000 0.313 248 T N -0.517 113.899 114.554 -0.228 0.000 2.940 248 T HA 0.151 4.508 4.350 0.011 0.000 0.309 248 T C -1.081 173.423 174.700 -0.327 0.000 1.056 248 T CA -0.944 60.901 62.100 -0.425 0.000 1.137 248 T CB 0.841 69.143 68.868 -0.943 0.000 0.976 248 T HN 0.248 nan 8.240 nan 0.000 0.547 249 P HA 0.187 nan 4.420 nan 0.000 0.261 249 P C -0.478 176.866 177.300 0.074 0.000 1.268 249 P CA -0.040 63.058 63.100 -0.002 0.000 0.833 249 P CB -0.213 31.556 31.700 0.116 0.000 1.231 250 Y N -2.337 117.998 120.300 0.058 0.000 2.833 250 Y HA 0.786 5.343 4.550 0.011 0.000 0.319 250 Y C -0.198 175.747 175.900 0.075 0.000 1.254 250 Y CA -2.271 55.867 58.100 0.065 0.000 1.138 250 Y CB 0.132 38.632 38.460 0.068 0.000 1.352 250 Y HN -0.351 nan 8.280 nan 0.000 0.546 251 M N 2.296 122.101 119.600 0.342 0.000 2.180 251 M HA 0.422 4.909 4.480 0.011 0.000 0.350 251 M C -0.666 175.847 176.300 0.355 0.000 1.125 251 M CA -0.424 55.034 55.300 0.262 0.000 1.031 251 M CB 1.205 33.972 32.600 0.278 0.000 1.623 251 M HN 0.843 nan 8.290 nan 0.000 0.451 252 T N 2.929 117.634 114.554 0.251 0.000 2.748 252 T HA 0.066 4.423 4.350 0.011 0.000 0.304 252 T C 0.606 175.589 174.700 0.472 0.000 1.041 252 T CA -0.185 62.096 62.100 0.302 0.000 1.033 252 T CB 0.287 69.280 68.868 0.209 0.000 0.995 252 T HN 0.687 nan 8.240 nan 0.000 0.536 253 Y N 1.707 122.236 120.300 0.383 0.000 2.130 253 Y HA -0.086 4.471 4.550 0.011 0.000 0.287 253 Y C 2.750 178.975 175.900 0.541 0.000 1.124 253 Y CA 2.168 60.716 58.100 0.747 0.000 1.118 253 Y CB -1.172 37.712 38.460 0.707 0.000 0.994 253 Y HN 0.761 nan 8.280 nan 0.000 0.497 254 T N -1.315 113.457 114.554 0.364 0.000 2.962 254 T HA -0.041 4.316 4.350 0.011 0.000 0.270 254 T C 2.072 176.831 174.700 0.099 0.000 1.088 254 T CA 0.929 63.120 62.100 0.152 0.000 1.127 254 T CB -1.011 68.046 68.868 0.316 0.000 0.883 254 T HN 0.493 nan 8.240 nan 0.000 0.493 255 G N 0.986 109.876 108.800 0.150 0.000 2.448 255 G HA2 0.156 4.123 3.960 0.011 0.000 0.218 255 G HA3 0.156 4.123 3.960 0.011 0.000 0.218 255 G C 1.624 176.625 174.900 0.168 0.000 1.135 255 G CA 0.592 45.768 45.100 0.125 0.000 0.784 255 G HN 0.635 nan 8.290 nan 0.000 0.543 256 A N 1.718 124.635 122.820 0.163 0.000 1.823 256 A HA 0.098 4.425 4.320 0.011 0.000 0.214 256 A C 2.402 180.027 177.584 0.069 0.000 1.225 256 A CA 1.359 53.464 52.037 0.113 0.000 0.604 256 A CB -0.631 18.401 19.000 0.052 0.000 0.878 256 A HN 0.642 nan 8.150 nan 0.000 0.450 257 I N -2.199 118.301 120.570 -0.118 0.000 2.335 257 I HA -0.189 3.988 4.170 0.011 0.000 0.251 257 I C 2.166 178.284 176.117 0.002 0.000 1.129 257 I CA 1.697 62.913 61.300 -0.140 0.000 1.402 257 I CB -0.323 37.504 38.000 -0.288 0.000 1.069 257 I HN 0.315 nan 8.210 nan 0.000 0.424 258 I N 0.120 120.726 120.570 0.061 0.000 2.546 258 I HA -0.218 3.958 4.170 0.011 0.000 0.255 258 I C 2.307 178.577 176.117 0.254 0.000 1.163 258 I CA 1.336 62.709 61.300 0.122 0.000 1.457 258 I CB 0.010 38.046 38.000 0.061 0.000 1.092 258 I HN 0.344 nan 8.210 nan 0.000 0.434 259 F N 0.522 120.563 119.950 0.153 0.000 2.220 259 F HA -0.130 4.404 4.527 0.012 0.000 0.290 259 F C 2.389 178.301 175.800 0.187 0.000 1.080 259 F CA 1.017 59.179 58.000 0.270 0.000 1.318 259 F CB -0.159 38.950 39.000 0.182 0.000 1.063 259 F HN -0.118 nan 8.300 nan 0.000 0.498 260 M N 0.484 120.264 119.600 0.301 0.000 2.195 260 M HA -0.225 4.262 4.480 0.011 0.000 0.260 260 M C 1.848 178.124 176.300 -0.040 0.000 1.066 260 M CA 1.561 56.931 55.300 0.118 0.000 1.089 260 M CB -0.448 32.149 32.600 -0.004 0.000 1.377 260 M HN 0.234 nan 8.290 nan 0.000 0.411 261 I N -0.064 120.464 120.570 -0.069 0.000 2.142 261 I HA -0.302 3.875 4.170 0.011 0.000 0.240 261 I C 2.182 178.221 176.117 -0.129 0.000 1.078 261 I CA 1.533 62.730 61.300 -0.172 0.000 1.343 261 I CB -1.943 35.862 38.000 -0.326 0.000 1.046 261 I HN 0.262 nan 8.210 nan 0.000 0.405 262 Y N 0.831 120.978 120.300 -0.254 0.000 2.172 262 Y HA -0.283 4.273 4.550 0.011 0.000 0.280 262 Y C 2.434 178.316 175.900 -0.029 0.000 1.209 262 Y CA 1.356 59.300 58.100 -0.259 0.000 1.171 262 Y CB -0.656 37.564 38.460 -0.401 0.000 0.965 262 Y HN 0.099 nan 8.280 nan 0.000 0.520 263 L N -2.009 119.308 121.223 0.156 0.000 2.027 263 L HA -0.191 4.155 4.340 0.011 0.000 0.206 263 L C 2.004 179.114 176.870 0.400 0.000 1.074 263 L CA 1.530 56.531 54.840 0.270 0.000 0.745 263 L CB -1.772 40.461 42.059 0.291 0.000 0.898 263 L HN 0.141 nan 8.230 nan 0.000 0.433 264 F N -1.846 118.132 119.950 0.046 0.000 2.722 264 F HA -0.124 4.409 4.527 0.011 0.000 0.298 264 F C 2.119 177.883 175.800 -0.059 0.000 1.175 264 F CA 0.233 58.184 58.000 -0.081 0.000 1.462 264 F CB -0.973 38.014 39.000 -0.021 0.000 1.111 264 F HN 0.075 nan 8.300 nan 0.000 0.592 265 Y N -2.734 117.652 120.300 0.144 0.000 2.441 265 Y HA -0.038 4.518 4.550 0.011 0.000 0.288 265 Y C 2.255 178.270 175.900 0.191 0.000 1.118 265 Y CA 0.489 58.651 58.100 0.103 0.000 1.215 265 Y CB -0.558 37.907 38.460 0.009 0.000 1.118 265 Y HN -0.003 nan 8.280 nan 0.000 0.547 266 F N 0.337 120.432 119.950 0.241 0.000 2.113 266 F HA -0.173 4.362 4.527 0.013 0.000 0.297 266 F C 2.339 178.249 175.800 0.183 0.000 1.103 266 F CA 1.684 59.788 58.000 0.173 0.000 1.248 266 F CB -0.574 38.495 39.000 0.116 0.000 0.999 266 F HN -0.106 nan 8.300 nan 0.000 0.475 267 V N -1.169 118.919 119.914 0.289 0.000 2.667 267 V HA 0.000 4.127 4.120 0.011 0.000 0.252 267 V C 2.357 178.743 176.094 0.488 0.000 1.065 267 V CA 1.190 63.650 62.300 0.265 0.000 1.083 267 V CB -1.833 30.102 31.823 0.187 0.000 0.692 267 V HN 0.335 nan 8.190 nan 0.000 0.468 268 A N 0.808 123.962 122.820 0.556 0.000 1.851 268 A HA -0.127 4.200 4.320 0.011 0.000 0.216 268 A C 2.431 180.226 177.584 0.352 0.000 1.195 268 A CA 2.452 54.908 52.037 0.700 0.000 0.622 268 A CB -1.113 18.169 19.000 0.470 0.000 0.831 268 A HN 0.408 nan 8.150 nan 0.000 0.444 269 V N 0.390 120.416 119.914 0.186 0.000 2.287 269 V HA -0.278 3.848 4.120 0.011 0.000 0.248 269 V C 2.466 178.571 176.094 0.018 0.000 1.053 269 V CA 1.935 64.277 62.300 0.069 0.000 1.027 269 V CB -0.659 31.151 31.823 -0.023 0.000 0.646 269 V HN 0.527 nan 8.190 nan 0.000 0.447 270 I N -0.012 120.507 120.570 -0.085 0.000 2.113 270 I HA -0.271 3.906 4.170 0.011 0.000 0.242 270 I C 2.627 178.779 176.117 0.058 0.000 1.064 270 I CA 2.018 63.279 61.300 -0.065 0.000 1.320 270 I CB -1.171 36.801 38.000 -0.047 0.000 1.028 270 I HN 0.501 nan 8.210 nan 0.000 0.406 271 E N 1.040 121.322 120.200 0.137 0.000 2.007 271 E HA -0.174 4.183 4.350 0.011 0.000 0.194 271 E C 2.262 178.943 176.600 0.135 0.000 0.999 271 E CA 2.522 58.987 56.400 0.110 0.000 0.811 271 E CB -0.299 29.450 29.700 0.081 0.000 0.762 271 E HN 0.348 nan 8.360 nan 0.000 0.450 272 V N -0.240 119.804 119.914 0.216 0.000 2.380 272 V HA -0.230 3.896 4.120 0.011 0.000 0.251 272 V C 2.459 178.702 176.094 0.249 0.000 1.063 272 V CA 2.442 64.891 62.300 0.247 0.000 1.055 272 V CB -1.613 30.370 31.823 0.268 0.000 0.657 272 V HN 0.136 nan 8.190 nan 0.000 0.455 273 T N -0.408 114.280 114.554 0.223 0.000 2.720 273 T HA -0.118 4.239 4.350 0.011 0.000 0.268 273 T C 1.811 176.537 174.700 0.043 0.000 1.037 273 T CA 1.970 64.161 62.100 0.152 0.000 1.144 273 T CB -0.150 68.783 68.868 0.108 0.000 0.864 273 T HN 0.358 nan 8.240 nan 0.000 0.444 274 V N 0.949 120.902 119.914 0.065 0.000 3.307 274 V HA 0.106 4.233 4.120 0.011 0.000 0.253 274 V C 2.188 178.310 176.094 0.046 0.000 1.149 274 V CA 0.667 63.004 62.300 0.061 0.000 1.112 274 V CB -0.134 31.715 31.823 0.043 0.000 0.777 274 V HN 0.458 nan 8.190 nan 0.000 0.464 275 Q N -0.846 118.983 119.800 0.047 0.000 2.615 275 Q HA -0.240 4.107 4.340 0.011 0.000 0.220 275 Q C 1.465 177.495 176.000 0.050 0.000 0.981 275 Q CA 1.665 57.488 55.803 0.033 0.000 0.939 275 Q CB 0.013 28.777 28.738 0.044 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 -0.104 0.000 2.067 276 H HA 0.016 4.577 4.556 0.008 0.000 0.220 276 H C 0.549 175.815 175.328 -0.103 0.000 0.883 276 H CA 0.136 56.081 56.048 -0.171 0.000 1.042 276 H CB -0.241 29.255 29.762 -0.443 0.000 1.305 276 H HN 0.221 nan 8.280 nan 0.000 0.430 277 Y N 0.397 120.639 120.300 -0.096 0.000 2.751 277 Y HA 0.011 4.567 4.550 0.011 0.000 0.310 277 Y C 1.012 176.851 175.900 -0.102 0.000 1.176 277 Y CA 0.734 58.771 58.100 -0.105 0.000 1.360 277 Y CB 0.138 38.571 38.460 -0.045 0.000 0.999 277 Y HN 0.325 nan 8.280 nan 0.000 0.532 278 L N -1.022 120.141 121.223 -0.101 0.000 3.039 278 L HA 0.235 4.582 4.340 0.011 0.000 0.269 278 L C 1.487 178.269 176.870 -0.147 0.000 1.169 278 L CA 0.282 55.050 54.840 -0.121 0.000 0.986 278 L CB 0.124 42.155 42.059 -0.046 0.000 1.377 278 L HN -0.090 nan 8.230 nan 0.000 0.575 279 K N -1.217 119.074 120.400 -0.182 0.000 2.370 279 K HA 0.098 4.424 4.320 0.011 0.000 0.194 279 K C 1.638 178.099 176.600 -0.232 0.000 1.070 279 K CA 1.046 57.228 56.287 -0.175 0.000 0.998 279 K CB 0.605 33.026 32.500 -0.131 0.000 0.911 279 K HN 0.249 nan 8.250 nan 0.000 0.533 280 V N -0.712 119.000 119.914 -0.337 0.000 2.535 280 V HA 0.077 4.204 4.120 0.011 0.000 0.246 280 V C 0.376 176.302 176.094 -0.280 0.000 1.045 280 V CA 0.337 62.447 62.300 -0.317 0.000 1.058 280 V CB -0.239 31.355 31.823 -0.381 0.000 0.689 280 V HN 0.025 nan 8.190 nan 0.000 0.461 281 E N 2.210 122.201 120.200 -0.350 0.000 2.328 281 E HA 0.156 4.513 4.350 0.011 0.000 0.265 281 E C 0.119 176.597 176.600 -0.203 0.000 1.057 281 E CA 0.213 56.427 56.400 -0.310 0.000 0.916 281 E CB 1.065 30.535 29.700 -0.383 0.000 0.993 281 E HN 0.395 nan 8.360 nan 0.000 0.446 282 S N 3.363 118.970 115.700 -0.156 0.000 3.944 282 S HA -0.055 4.422 4.470 0.011 0.000 0.215 282 S C 0.679 175.218 174.600 -0.102 0.000 1.220 282 S CA 0.436 58.566 58.200 -0.117 0.000 0.950 282 S CB -0.313 62.831 63.200 -0.092 0.000 1.615 282 S HN 0.391 nan 8.310 nan 0.000 0.466 283 Q N 1.795 121.530 119.800 -0.108 0.000 2.141 283 Q HA 0.201 4.547 4.340 0.011 0.000 0.295 283 Q C -2.257 173.692 176.000 -0.085 0.000 0.870 283 Q CA -1.136 54.613 55.803 -0.091 0.000 1.096 283 Q CB 0.531 29.213 28.738 -0.094 0.000 1.288 283 Q HN 0.272 nan 8.270 nan 0.000 0.418 284 P HA -0.122 nan 4.420 nan 0.000 0.226 284 P C 0.961 178.220 177.300 -0.068 0.000 1.146 284 P CA 1.251 64.307 63.100 -0.074 0.000 0.773 284 P CB 0.144 31.805 31.700 -0.065 0.000 0.772 285 A N 0.253 123.034 122.820 -0.065 0.000 1.870 285 A HA -0.312 4.015 4.320 0.011 0.000 0.219 285 A C 2.386 179.929 177.584 -0.069 0.000 1.224 285 A CA 2.422 54.422 52.037 -0.062 0.000 0.650 285 A CB -1.209 17.757 19.000 -0.057 0.000 0.836 285 A HN 0.048 nan 8.150 nan 0.000 0.454 286 R N -0.802 119.656 120.500 -0.070 0.000 2.062 286 R HA 0.057 4.404 4.340 0.011 0.000 0.231 286 R C 2.476 178.724 176.300 -0.086 0.000 1.136 286 R CA 1.771 57.826 56.100 -0.075 0.000 0.948 286 R CB -0.973 29.287 30.300 -0.067 0.000 0.845 286 R HN 0.495 nan 8.270 nan 0.000 0.430 287 A N 0.416 123.188 122.820 -0.081 0.000 1.869 287 A HA -0.230 4.097 4.320 0.011 0.000 0.218 287 A C 2.202 179.727 177.584 -0.099 0.000 1.203 287 A CA 2.319 54.308 52.037 -0.080 0.000 0.638 287 A CB -1.338 17.622 19.000 -0.067 0.000 0.831 287 A HN 0.467 nan 8.150 nan 0.000 0.450 288 A N -1.521 121.244 122.820 -0.093 0.000 2.239 288 A HA 0.192 4.519 4.320 0.011 0.000 0.209 288 A C 2.121 179.624 177.584 -0.135 0.000 1.171 288 A CA 1.582 53.554 52.037 -0.108 0.000 0.768 288 A CB -0.529 18.421 19.000 -0.083 0.000 0.790 288 A HN 0.503 nan 8.150 nan 0.000 0.478 289 S N -0.682 114.939 115.700 -0.131 0.000 2.412 289 S HA 0.069 4.546 4.470 0.011 0.000 0.223 289 S C 1.828 176.315 174.600 -0.188 0.000 1.048 289 S CA 0.601 58.715 58.200 -0.143 0.000 0.954 289 S CB -0.304 62.829 63.200 -0.112 0.000 0.840 289 S HN 0.513 nan 8.310 nan 0.000 0.503 290 I N 1.556 122.016 120.570 -0.183 0.000 2.099 290 I HA -0.210 3.966 4.170 0.011 0.000 0.239 290 I C 2.438 178.343 176.117 -0.355 0.000 1.066 290 I CA 1.665 62.824 61.300 -0.235 0.000 1.324 290 I CB -0.808 37.082 38.000 -0.183 0.000 1.037 290 I HN 0.337 nan 8.210 nan 0.000 0.401 291 T N 0.290 114.655 114.554 -0.314 0.000 2.699 291 T HA -0.216 4.140 4.350 0.011 0.000 0.268 291 T C 2.069 176.443 174.700 -0.542 0.000 1.036 291 T CA 1.060 62.920 62.100 -0.400 0.000 1.147 291 T CB -0.296 68.444 68.868 -0.214 0.000 0.862 291 T HN 0.177 nan 8.240 nan 0.000 0.446 292 R N 1.095 121.346 120.500 -0.415 0.000 2.105 292 R HA 0.063 4.410 4.340 0.011 0.000 0.239 292 R C 2.633 178.656 176.300 -0.462 0.000 1.135 292 R CA 1.590 57.436 56.100 -0.423 0.000 0.967 292 R CB -0.994 29.140 30.300 -0.277 0.000 0.861 292 R HN 0.479 nan 8.270 nan 0.000 0.442 293 A N 0.027 122.587 122.820 -0.432 0.000 1.873 293 A HA -0.102 4.225 4.320 0.011 0.000 0.215 293 A C 2.244 179.483 177.584 -0.576 0.000 1.186 293 A CA 1.791 53.583 52.037 -0.408 0.000 0.616 293 A CB -0.571 18.236 19.000 -0.322 0.000 0.823 293 A HN 0.362 nan 8.150 nan 0.000 0.442 294 S N 0.191 115.352 115.700 -0.898 0.000 2.440 294 S HA -0.189 4.288 4.470 0.011 0.000 0.238 294 S C 1.733 175.596 174.600 -1.227 0.000 1.010 294 S CA 1.378 58.715 58.200 -1.440 0.000 0.972 294 S CB -0.393 61.294 63.200 -2.522 0.000 0.774 294 S HN 0.612 nan 8.310 nan 0.000 0.501 295 R N 0.030 119.963 120.500 -0.945 0.000 2.341 295 R HA 0.094 4.441 4.340 0.011 0.000 0.213 295 R C 1.112 177.279 176.300 -0.222 0.000 1.082 295 R CA 0.623 56.405 56.100 -0.531 0.000 1.017 295 R CB -0.112 29.652 30.300 -0.893 0.000 0.860 295 R HN 0.342 nan 8.270 nan 0.000 0.473 296 I N -1.218 119.184 120.570 -0.280 0.000 3.739 296 I HA 0.127 4.304 4.170 0.011 0.000 0.272 296 I C 2.140 178.194 176.117 -0.105 0.000 1.167 296 I CA 0.547 61.763 61.300 -0.140 0.000 1.386 296 I CB -1.128 36.801 38.000 -0.118 0.000 1.490 296 I HN -0.010 nan 8.210 nan 0.000 0.452 297 A N 1.428 124.155 122.820 -0.155 0.000 1.881 297 A HA -0.276 4.050 4.320 0.011 0.000 0.219 297 A C 2.330 180.000 177.584 0.143 0.000 1.215 297 A CA 2.073 54.089 52.037 -0.035 0.000 0.648 297 A CB -1.326 17.614 19.000 -0.100 0.000 0.832 297 A HN 0.362 nan 8.150 nan 0.000 0.455 298 F N 0.015 119.811 119.950 -0.257 0.000 2.014 298 F HA -0.134 4.400 4.527 0.012 0.000 0.295 298 F C -0.011 175.718 175.800 -0.119 0.000 1.145 298 F CA 1.415 59.246 58.000 -0.282 0.000 1.178 298 F CB -1.320 37.400 39.000 -0.466 0.000 0.972 298 F HN 0.190 nan 8.300 nan 0.000 0.476 299 P HA -0.158 nan 4.420 nan 0.000 0.216 299 P C 1.652 179.151 177.300 0.332 0.000 1.150 299 P CA 1.365 64.551 63.100 0.143 0.000 0.843 299 P CB -0.098 31.608 31.700 0.010 0.000 0.787 300 V N -0.440 119.597 119.914 0.205 0.000 2.244 300 V HA -0.190 3.937 4.120 0.011 0.000 0.244 300 V C 2.425 178.675 176.094 0.259 0.000 1.042 300 V CA 1.858 64.274 62.300 0.193 0.000 1.006 300 V CB -1.386 30.501 31.823 0.106 0.000 0.641 300 V HN -0.056 nan 8.190 nan 0.000 0.446 301 V N -0.459 119.622 119.914 0.279 0.000 2.688 301 V HA -0.255 3.872 4.120 0.011 0.000 0.256 301 V C 2.060 178.481 176.094 0.545 0.000 1.084 301 V CA 2.129 64.616 62.300 0.312 0.000 1.103 301 V CB -0.949 30.995 31.823 0.201 0.000 0.688 301 V HN 0.550 nan 8.190 nan 0.000 0.480 302 F N 0.515 120.817 119.950 0.586 0.000 2.094 302 F HA -0.063 4.471 4.527 0.012 0.000 0.291 302 F C 2.093 178.017 175.800 0.207 0.000 1.109 302 F CA 1.748 60.005 58.000 0.428 0.000 1.221 302 F CB -0.251 39.075 39.000 0.544 0.000 1.014 302 F HN 0.071 nan 8.300 nan 0.000 0.473 303 L N -0.283 121.156 121.223 0.360 0.000 2.187 303 L HA -0.181 4.166 4.340 0.011 0.000 0.213 303 L C 2.055 178.957 176.870 0.054 0.000 1.100 303 L CA 1.107 56.049 54.840 0.169 0.000 0.765 303 L CB -0.385 41.816 42.059 0.235 0.000 0.904 303 L HN 0.327 nan 8.230 nan 0.000 0.437 304 L N -0.372 120.908 121.223 0.095 0.000 2.044 304 L HA -0.029 4.318 4.340 0.011 0.000 0.205 304 L C 2.559 179.438 176.870 0.015 0.000 1.075 304 L CA 1.756 56.631 54.840 0.058 0.000 0.747 304 L CB -0.555 41.560 42.059 0.094 0.000 0.903 304 L HN 0.237 nan 8.230 nan 0.000 0.435 305 A N -1.276 121.556 122.820 0.019 0.000 2.172 305 A HA -0.151 4.176 4.320 0.011 0.000 0.216 305 A C 1.939 179.423 177.584 -0.167 0.000 1.154 305 A CA 1.641 53.658 52.037 -0.033 0.000 0.701 305 A CB -0.708 18.320 19.000 0.046 0.000 0.789 305 A HN 0.551 nan 8.150 nan 0.000 0.465 306 N N -0.653 117.890 118.700 -0.262 0.000 2.336 306 N HA 0.137 4.884 4.740 0.011 0.000 0.177 306 N C 1.414 176.863 175.510 -0.102 0.000 1.018 306 N CA 0.629 53.513 53.050 -0.277 0.000 0.878 306 N CB -0.140 38.097 38.487 -0.418 0.000 0.997 306 N HN 0.425 nan 8.380 nan 0.000 0.433 307 I N 0.435 120.969 120.570 -0.062 0.000 2.493 307 I HA -0.180 3.997 4.170 0.011 0.000 0.254 307 I C 1.127 177.266 176.117 0.037 0.000 1.160 307 I CA 0.441 61.737 61.300 -0.006 0.000 1.445 307 I CB 0.036 38.027 38.000 -0.016 0.000 1.086 307 I HN 0.175 nan 8.210 nan 0.000 0.433 308 I N -0.343 120.236 120.570 0.015 0.000 2.193 308 I HA -0.221 3.956 4.170 0.011 0.000 0.240 308 I C 2.389 178.557 176.117 0.085 0.000 1.084 308 I CA 1.434 62.767 61.300 0.055 0.000 1.365 308 I CB -1.255 36.759 38.000 0.022 0.000 1.064 308 I HN 0.151 nan 8.210 nan 0.000 0.410 309 L N 1.148 122.363 121.223 -0.012 0.000 1.961 309 L HA -0.132 4.215 4.340 0.011 0.000 0.210 309 L C 2.692 179.572 176.870 0.016 0.000 1.072 309 L CA 2.296 57.082 54.840 -0.090 0.000 0.749 309 L CB -1.084 40.875 42.059 -0.166 0.000 0.889 309 L HN 0.247 nan 8.230 nan 0.000 0.432 310 A N -0.891 121.993 122.820 0.108 0.000 1.896 310 A HA -0.367 3.959 4.320 0.011 0.000 0.220 310 A C 2.330 179.999 177.584 0.142 0.000 1.206 310 A CA 2.493 54.619 52.037 0.148 0.000 0.647 310 A CB -1.414 17.579 19.000 -0.012 0.000 0.828 310 A HN 0.542 nan 8.150 nan 0.000 0.455 311 F N -0.260 119.707 119.950 0.029 0.000 2.234 311 F HA -0.072 4.461 4.527 0.011 0.000 0.299 311 F C 1.669 177.566 175.800 0.162 0.000 1.087 311 F CA 1.467 59.516 58.000 0.082 0.000 1.340 311 F CB -0.168 38.857 39.000 0.042 0.000 1.031 311 F HN 0.183 nan 8.300 nan 0.000 0.500 312 L N -0.715 120.560 121.223 0.087 0.000 2.353 312 L HA -0.116 4.230 4.340 0.011 0.000 0.220 312 L C 1.366 178.358 176.870 0.204 0.000 1.133 312 L CA 1.567 56.408 54.840 0.002 0.000 0.798 312 L CB -1.011 41.027 42.059 -0.036 0.000 0.922 312 L HN 0.147 nan 8.230 nan 0.000 0.445 313 F N -2.780 117.274 119.950 0.174 0.000 2.490 313 F HA 0.144 4.678 4.527 0.011 0.000 0.280 313 F C 1.932 177.846 175.800 0.191 0.000 1.030 313 F CA 0.325 58.483 58.000 0.264 0.000 1.367 313 F CB -0.664 38.632 39.000 0.493 0.000 1.131 313 F HN -0.068 nan 8.300 nan 0.000 0.632 314 F N -0.028 119.950 119.950 0.046 0.000 2.274 314 F HA 0.252 4.786 4.527 0.011 0.000 0.288 314 F C 2.625 178.351 175.800 -0.123 0.000 1.069 314 F CA 0.962 58.913 58.000 -0.081 0.000 1.343 314 F CB -1.489 37.425 39.000 -0.142 0.000 1.089 314 F HN -0.069 nan 8.300 nan 0.000 0.517 315 G N -0.985 107.812 108.800 -0.004 0.000 2.509 315 G HA2 -0.149 3.818 3.960 0.011 0.000 0.218 315 G HA3 -0.149 3.818 3.960 0.011 0.000 0.218 315 G C 0.292 175.040 174.900 -0.254 0.000 1.124 315 G CA 0.480 45.469 45.100 -0.184 0.000 0.776 315 G HN 0.219 nan 8.290 nan 0.000 0.547 316 F N 0.000 119.712 119.950 -0.396 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.852 58.000 -0.246 0.000 1.383 316 F CB 0.000 38.840 39.000 -0.266 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574