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 2wuu_1_A DATA FIRST_RESID 11 DATA SEQUENCE AHAFWSTQPV PQTEDETEKI VFAGPMDEPK TVADIPEEPY PIASTFEWWT DATA SEQUENCE PNMEAADDIH AIYELLRDNY VEXXXSMFRF NYSEEFLQWA LCPPSYIPDW DATA SEQUENCE HVAVRRKADK KLLAFIAGVP VTLRMGTPKY MKVKAQEKGQ EEEAAKYDAP DATA SEQUENCE RHICEINFLC VHKQLREKRL APILIKEVTR RVNRTNVWQA VYTAGVLLPT DATA SEQUENCE PYASGQYFHR SLNPEKLVEI RFSGIPAQYQ KFQNPMAMLK RNYQLPNAPK DATA SEQUENCE NSGLREMKPS DVPQVRRILM NYLDNFDVGP VFSDAEISHY LLPRDGVVFT DATA SEQUENCE YVVENDKKVT DFFSFYRIPS TVIXXXXXXI LNAAYVHYYA ATSMPLHQLI DATA SEQUENCE LDLLIVAHSR GFDVCNMVEI LDNRSFVEQL KFGAGDGHLR YYFYNWAYPK DATA SEQUENCE IKPSQVALVM L 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.448 177.584 -0.226 0.000 1.274 11 A CA 0.000 51.980 52.037 -0.096 0.000 0.836 11 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 12 H N 1.763 120.902 119.070 0.115 0.000 2.645 12 H HA 0.487 5.026 4.556 -0.029 0.000 0.257 12 H C 1.166 176.579 175.328 0.141 0.000 1.269 12 H CA 0.294 56.442 56.048 0.167 0.000 1.409 12 H CB 1.378 31.276 29.762 0.227 0.000 1.434 12 H HN 0.889 nan 8.280 nan 0.000 0.505 13 A N 2.904 125.846 122.820 0.203 0.000 1.972 13 A HA -0.196 4.108 4.320 -0.028 0.000 0.219 13 A C 1.779 179.468 177.584 0.174 0.000 1.169 13 A CA 1.188 53.317 52.037 0.154 0.000 0.635 13 A CB -0.327 18.746 19.000 0.121 0.000 0.810 13 A HN 0.516 nan 8.150 nan 0.000 0.446 14 F N -1.795 118.169 119.950 0.022 0.000 2.243 14 F HA 0.121 4.634 4.527 -0.022 0.000 0.287 14 F C 1.820 177.534 175.800 -0.144 0.000 1.067 14 F CA 0.538 58.456 58.000 -0.137 0.000 1.304 14 F CB -0.574 38.230 39.000 -0.327 0.000 1.087 14 F HN 0.295 nan 8.300 nan 0.000 0.513 15 W N 1.190 122.398 121.300 -0.153 0.000 2.465 15 W HA -0.099 4.545 4.660 -0.027 0.000 0.268 15 W C 2.776 179.165 176.519 -0.217 0.000 1.242 15 W CA 1.290 58.440 57.345 -0.326 0.000 1.248 15 W CB -0.594 28.757 29.460 -0.182 0.000 1.118 15 W HN 0.196 nan 8.180 nan 0.000 0.587 16 S N -0.820 114.945 115.700 0.107 0.000 2.500 16 S HA -0.167 4.286 4.470 -0.028 0.000 0.239 16 S C 1.557 176.154 174.600 -0.005 0.000 0.989 16 S CA 1.467 59.713 58.200 0.077 0.000 0.951 16 S CB -0.994 62.272 63.200 0.110 0.000 0.759 16 S HN 0.313 nan 8.310 nan 0.000 0.523 17 T N -2.479 112.010 114.554 -0.109 0.000 3.069 17 T HA 0.265 4.599 4.350 -0.028 0.000 0.252 17 T C 0.497 175.111 174.700 -0.143 0.000 1.053 17 T CA -0.412 61.620 62.100 -0.113 0.000 0.964 17 T CB 0.032 68.835 68.868 -0.108 0.000 1.005 17 T HN 0.176 nan 8.240 nan 0.000 0.532 18 Q N 1.939 121.635 119.800 -0.174 0.000 2.241 18 Q HA 0.400 4.724 4.340 -0.028 0.000 0.262 18 Q C -2.708 173.250 176.000 -0.070 0.000 1.014 18 Q CA -2.636 53.091 55.803 -0.128 0.000 0.885 18 Q CB 1.689 30.354 28.738 -0.122 0.000 1.311 18 Q HN 0.090 nan 8.270 nan 0.000 0.461 19 P HA 0.082 nan 4.420 nan 0.000 0.225 19 P C -0.584 176.598 177.300 -0.197 0.000 1.813 19 P CA 0.054 63.037 63.100 -0.196 0.000 1.013 19 P CB -0.182 31.377 31.700 -0.236 0.000 1.961 20 V N -1.040 118.850 119.914 -0.040 0.000 3.040 20 V HA 0.733 4.836 4.120 -0.028 0.000 0.312 20 V C -2.925 173.197 176.094 0.046 0.000 1.115 20 V CA -3.365 58.961 62.300 0.042 0.000 0.998 20 V CB 2.009 33.892 31.823 0.099 0.000 1.042 20 V HN -0.086 nan 8.190 nan 0.000 0.433 21 P HA 0.281 nan 4.420 nan 0.000 0.271 21 P C -0.239 177.084 177.300 0.039 0.000 1.216 21 P CA 0.069 63.199 63.100 0.051 0.000 0.776 21 P CB 0.696 32.438 31.700 0.070 0.000 0.881 22 Q N 0.092 119.914 119.800 0.035 0.000 2.391 22 Q HA 0.083 4.407 4.340 -0.028 0.000 0.211 22 Q C 0.728 176.754 176.000 0.043 0.000 0.908 22 Q CA 1.023 56.850 55.803 0.040 0.000 0.920 22 Q CB 0.158 28.925 28.738 0.048 0.000 1.056 22 Q HN 0.647 nan 8.270 nan 0.000 0.523 23 T N -3.625 110.951 114.554 0.037 0.000 2.896 23 T HA 0.354 4.687 4.350 -0.028 0.000 0.297 23 T C 0.637 175.356 174.700 0.032 0.000 1.108 23 T CA -0.667 61.456 62.100 0.038 0.000 1.004 23 T CB 2.258 71.147 68.868 0.035 0.000 1.159 23 T HN -0.195 nan 8.240 nan 0.000 0.499 24 E N 0.972 121.189 120.200 0.028 0.000 2.085 24 E HA -0.146 4.187 4.350 -0.028 0.000 0.194 24 E C 1.138 177.749 176.600 0.019 0.000 0.994 24 E CA 2.288 58.701 56.400 0.022 0.000 0.801 24 E CB -0.622 29.086 29.700 0.014 0.000 0.743 24 E HN 0.817 nan 8.360 nan 0.000 0.453 25 D N 0.277 120.687 120.400 0.016 0.000 2.133 25 D HA -0.203 4.420 4.640 -0.028 0.000 0.195 25 D C 1.772 178.076 176.300 0.007 0.000 0.997 25 D CA 1.394 55.400 54.000 0.010 0.000 0.840 25 D CB -0.257 40.548 40.800 0.008 0.000 0.947 25 D HN 0.311 nan 8.370 nan 0.000 0.452 26 E N -0.289 119.918 120.200 0.011 0.000 2.065 26 E HA -0.261 4.072 4.350 -0.028 0.000 0.201 26 E C 2.163 178.766 176.600 0.006 0.000 1.016 26 E CA 1.973 58.377 56.400 0.006 0.000 0.818 26 E CB -0.089 29.620 29.700 0.015 0.000 0.749 26 E HN 0.475 nan 8.360 nan 0.000 0.453 27 T N -1.639 112.930 114.554 0.026 0.000 2.915 27 T HA -0.113 4.221 4.350 -0.028 0.000 0.269 27 T C 1.383 176.101 174.700 0.031 0.000 1.071 27 T CA 1.305 63.430 62.100 0.041 0.000 1.132 27 T CB -0.196 68.720 68.868 0.081 0.000 0.878 27 T HN 0.191 nan 8.240 nan 0.000 0.479 28 E N 1.051 121.264 120.200 0.022 0.000 2.427 28 E HA 0.020 4.354 4.350 -0.028 0.000 0.196 28 E C 1.983 178.581 176.600 -0.003 0.000 1.028 28 E CA 0.644 57.057 56.400 0.022 0.000 0.864 28 E CB 0.008 29.719 29.700 0.019 0.000 0.813 28 E HN 0.756 nan 8.360 nan 0.000 0.514 29 K N 0.826 121.210 120.400 -0.027 0.000 2.374 29 K HA 0.149 4.452 4.320 -0.028 0.000 0.202 29 K C 0.222 176.756 176.600 -0.111 0.000 1.040 29 K CA -0.128 56.123 56.287 -0.061 0.000 1.085 29 K CB 0.444 32.915 32.500 -0.049 0.000 0.873 29 K HN -0.050 nan 8.250 nan 0.000 0.539 30 I N 2.176 122.680 120.570 -0.112 0.000 2.471 30 I HA -0.051 4.102 4.170 -0.028 0.000 0.286 30 I C 1.059 177.006 176.117 -0.283 0.000 1.079 30 I CA -0.478 60.717 61.300 -0.174 0.000 1.398 30 I CB 1.697 39.618 38.000 -0.133 0.000 1.403 30 I HN -0.066 nan 8.210 nan 0.000 0.530 31 V N 6.611 126.264 119.914 -0.435 0.000 2.523 31 V HA 0.067 4.170 4.120 -0.028 0.000 0.226 31 V C 0.187 175.917 176.094 -0.607 0.000 1.107 31 V CA 0.716 62.612 62.300 -0.673 0.000 1.121 31 V CB -0.128 31.123 31.823 -0.954 0.000 0.753 31 V HN 0.400 nan 8.190 nan 0.000 0.497 32 F N 0.108 119.927 119.950 -0.219 0.000 2.399 32 F HA 0.701 5.211 4.527 -0.028 0.000 0.328 32 F C 0.569 176.186 175.800 -0.304 0.000 1.084 32 F CA -0.944 56.918 58.000 -0.229 0.000 1.053 32 F CB 0.372 39.279 39.000 -0.155 0.000 1.209 32 F HN 0.135 nan 8.300 nan 0.000 0.502 33 A N 1.270 124.029 122.820 -0.102 0.000 2.462 33 A HA 0.654 4.957 4.320 -0.028 0.000 0.243 33 A C 0.467 177.683 177.584 -0.614 0.000 1.076 33 A CA 0.659 52.481 52.037 -0.357 0.000 0.773 33 A CB -0.398 18.605 19.000 0.005 0.000 1.010 33 A HN 1.273 nan 8.150 nan 0.000 0.493 34 G N 1.135 109.050 108.800 -1.476 0.000 2.313 34 G HA2 0.484 4.428 3.960 -0.028 0.000 0.296 34 G HA3 0.484 4.428 3.960 -0.028 0.000 0.296 34 G C -3.567 170.506 174.900 -1.377 0.000 1.356 34 G CA -0.623 43.441 45.100 -1.727 0.000 0.833 34 G HN 0.557 nan 8.290 nan 0.000 0.552 35 P HA 0.267 nan 4.420 nan 0.000 0.270 35 P C 0.922 178.129 177.300 -0.156 0.000 1.223 35 P CA -0.135 62.853 63.100 -0.186 0.000 0.785 35 P CB 0.618 32.293 31.700 -0.041 0.000 0.923 36 M N -0.923 118.646 119.600 -0.052 0.000 2.412 36 M HA 0.077 4.540 4.480 -0.028 0.000 0.263 36 M C 0.231 176.508 176.300 -0.039 0.000 1.122 36 M CA 0.965 56.234 55.300 -0.052 0.000 1.179 36 M CB -0.373 32.204 32.600 -0.038 0.000 1.335 36 M HN 0.254 nan 8.290 nan 0.000 0.465 37 D N 2.259 122.646 120.400 -0.022 0.000 2.341 37 D HA 0.115 4.739 4.640 -0.028 0.000 0.245 37 D C 0.117 176.387 176.300 -0.049 0.000 1.106 37 D CA 0.167 54.153 54.000 -0.024 0.000 0.905 37 D CB 0.819 41.620 40.800 0.003 0.000 1.202 37 D HN 0.076 nan 8.370 nan 0.000 0.426 38 E N 1.616 121.784 120.200 -0.053 0.000 2.422 38 E HA 0.124 4.457 4.350 -0.028 0.000 0.260 38 E C -1.954 174.567 176.600 -0.131 0.000 1.108 38 E CA -1.091 55.266 56.400 -0.072 0.000 0.943 38 E CB -0.326 29.341 29.700 -0.055 0.000 0.961 38 E HN 0.205 nan 8.360 nan 0.000 0.443 39 P HA 0.142 nan 4.420 nan 0.000 0.271 39 P C -0.522 176.584 177.300 -0.323 0.000 1.218 39 P CA 0.211 63.139 63.100 -0.286 0.000 0.780 39 P CB 0.649 32.224 31.700 -0.210 0.000 0.901 40 K N 0.110 120.160 120.400 -0.582 0.000 2.400 40 K HA 0.616 4.920 4.320 -0.028 0.000 0.246 40 K C 0.002 176.346 176.600 -0.427 0.000 0.995 40 K CA -0.766 55.251 56.287 -0.449 0.000 0.840 40 K CB 1.712 33.952 32.500 -0.434 0.000 1.293 40 K HN 0.471 nan 8.250 nan 0.000 0.445 41 T N -2.759 111.744 114.554 -0.085 0.000 2.952 41 T HA 0.202 4.535 4.350 -0.028 0.000 0.286 41 T C 1.278 176.169 174.700 0.318 0.000 1.024 41 T CA -0.898 61.257 62.100 0.092 0.000 1.029 41 T CB 1.285 70.193 68.868 0.066 0.000 1.094 41 T HN 0.148 nan 8.240 nan 0.000 0.515 42 V N 1.452 121.577 119.914 0.352 0.000 2.332 42 V HA -0.148 3.955 4.120 -0.028 0.000 0.248 42 V C 3.058 179.256 176.094 0.173 0.000 1.055 42 V CA 2.440 64.908 62.300 0.279 0.000 1.038 42 V CB -1.488 30.442 31.823 0.179 0.000 0.651 42 V HN 1.084 nan 8.190 nan 0.000 0.450 43 A N -0.563 122.334 122.820 0.129 0.000 2.070 43 A HA -0.216 4.088 4.320 -0.028 0.000 0.220 43 A C 1.869 179.507 177.584 0.090 0.000 1.159 43 A CA 1.688 53.777 52.037 0.087 0.000 0.656 43 A CB -0.474 18.565 19.000 0.064 0.000 0.800 43 A HN 0.548 nan 8.150 nan 0.000 0.453 44 D N -0.300 120.170 120.400 0.117 0.000 2.348 44 D HA 0.012 4.635 4.640 -0.028 0.000 0.216 44 D C 0.288 176.663 176.300 0.124 0.000 0.970 44 D CA 0.547 54.612 54.000 0.107 0.000 0.889 44 D CB 0.038 40.902 40.800 0.107 0.000 0.912 44 D HN 0.254 nan 8.370 nan 0.000 0.524 45 I N 2.894 123.549 120.570 0.142 0.000 2.336 45 I HA 0.207 4.360 4.170 -0.028 0.000 0.292 45 I C -2.018 174.141 176.117 0.070 0.000 0.991 45 I CA -2.817 58.554 61.300 0.119 0.000 1.227 45 I CB 0.950 39.024 38.000 0.122 0.000 1.366 45 I HN -0.245 nan 8.210 nan 0.000 0.466 46 P HA 0.220 nan 4.420 nan 0.000 0.275 46 P C 0.004 177.314 177.300 0.017 0.000 1.228 46 P CA -0.191 62.931 63.100 0.037 0.000 0.786 46 P CB 1.355 33.079 31.700 0.040 0.000 0.927 47 E N -0.185 120.022 120.200 0.012 0.000 2.385 47 E HA -0.044 4.289 4.350 -0.028 0.000 0.194 47 E C 0.312 176.908 176.600 -0.008 0.000 1.013 47 E CA 0.178 56.576 56.400 -0.003 0.000 0.866 47 E CB 0.203 29.904 29.700 0.002 0.000 0.832 47 E HN 0.509 nan 8.360 nan 0.000 0.500 48 E N 2.342 122.545 120.200 0.006 0.000 2.324 48 E HA 0.061 4.394 4.350 -0.028 0.000 0.271 48 E C -2.432 174.166 176.600 -0.004 0.000 1.028 48 E CA -2.155 54.252 56.400 0.013 0.000 0.890 48 E CB 0.607 30.320 29.700 0.023 0.000 1.004 48 E HN -0.207 nan 8.360 nan 0.000 0.431 49 P HA -0.048 nan 4.420 nan 0.000 0.269 49 P C -1.107 176.231 177.300 0.064 0.000 1.217 49 P CA 0.049 63.078 63.100 -0.117 0.000 0.783 49 P CB 0.193 31.754 31.700 -0.233 0.000 0.898 50 Y N 3.246 123.509 120.300 -0.063 0.000 2.597 50 Y HA 0.111 4.642 4.550 -0.031 0.000 0.336 50 Y C -1.947 174.168 175.900 0.359 0.000 1.216 50 Y CA -1.341 56.836 58.100 0.128 0.000 1.463 50 Y CB -0.338 38.178 38.460 0.093 0.000 1.303 50 Y HN 0.374 nan 8.280 nan 0.000 0.576 51 P HA 0.196 nan 4.420 nan 0.000 0.268 51 P C -0.955 176.454 177.300 0.182 0.000 1.205 51 P CA 0.447 63.543 63.100 -0.007 0.000 0.771 51 P CB 0.593 32.165 31.700 -0.213 0.000 0.858 52 I N 1.177 121.841 120.570 0.157 0.000 2.969 52 I HA 0.615 4.768 4.170 -0.028 0.000 0.307 52 I C -0.613 175.544 176.117 0.065 0.000 1.149 52 I CA -1.327 60.026 61.300 0.090 0.000 1.008 52 I CB 2.005 39.905 38.000 -0.167 0.000 1.232 52 I HN 0.306 nan 8.210 nan 0.000 0.435 53 A N 3.384 126.271 122.820 0.113 0.000 2.520 53 A HA 0.175 4.479 4.320 -0.028 0.000 0.235 53 A C 1.072 178.590 177.584 -0.111 0.000 1.065 53 A CA 0.425 52.465 52.037 0.005 0.000 0.764 53 A CB 0.235 19.225 19.000 -0.016 0.000 1.002 53 A HN 0.832 nan 8.150 nan 0.000 0.502 54 S N 0.341 115.955 115.700 -0.143 0.000 2.442 54 S HA -0.152 4.302 4.470 -0.028 0.000 0.236 54 S C 2.009 176.468 174.600 -0.235 0.000 1.007 54 S CA 1.842 59.957 58.200 -0.142 0.000 0.965 54 S CB -0.484 62.649 63.200 -0.112 0.000 0.773 54 S HN 1.054 nan 8.310 nan 0.000 0.504 55 T N -0.570 113.712 114.554 -0.453 0.000 3.051 55 T HA 0.091 4.425 4.350 -0.028 0.000 0.269 55 T C 0.259 174.619 174.700 -0.568 0.000 1.127 55 T CA 0.503 62.250 62.100 -0.588 0.000 1.107 55 T CB -0.393 67.978 68.868 -0.829 0.000 0.898 55 T HN 0.131 nan 8.240 nan 0.000 0.517 56 F N 1.857 121.741 119.950 -0.110 0.000 2.556 56 F HA 0.666 5.129 4.527 -0.106 0.000 0.327 56 F C 0.213 175.914 175.800 -0.166 0.000 1.059 56 F CA -2.069 55.838 58.000 -0.155 0.000 0.953 56 F CB 1.553 40.419 39.000 -0.222 0.000 1.227 56 F HN 0.216 nan 8.300 nan 0.000 0.478 57 E N -0.079 120.154 120.200 0.055 0.000 2.356 57 E HA 0.363 4.697 4.350 -0.028 0.000 0.275 57 E C -2.015 174.575 176.600 -0.017 0.000 0.904 57 E CA -0.973 55.432 56.400 0.009 0.000 0.757 57 E CB 1.520 31.269 29.700 0.083 0.000 1.232 57 E HN 0.549 nan 8.360 nan 0.000 0.442 58 W N 1.665 123.075 121.300 0.183 0.000 2.190 58 W HA 0.310 4.967 4.660 -0.005 0.000 0.330 58 W C -0.440 176.259 176.519 0.299 0.000 1.299 58 W CA -0.037 57.429 57.345 0.202 0.000 1.215 58 W CB 0.650 30.199 29.460 0.148 0.000 1.147 58 W HN 0.476 nan 8.180 nan 0.000 0.563 59 W N 2.978 124.500 121.300 0.370 0.000 3.097 59 W HA 0.437 5.090 4.660 -0.012 0.000 0.335 59 W C -1.170 175.501 176.519 0.254 0.000 1.114 59 W CA -1.444 56.050 57.345 0.249 0.000 1.231 59 W CB 1.501 31.075 29.460 0.189 0.000 1.388 59 W HN 0.020 nan 8.180 nan 0.000 0.485 60 T N 8.133 122.637 114.554 -0.082 0.000 2.781 60 T HA 0.329 4.662 4.350 -0.028 0.000 0.305 60 T C -2.365 171.935 174.700 -0.666 0.000 1.001 60 T CA -1.047 60.903 62.100 -0.250 0.000 0.950 60 T CB 0.708 69.544 68.868 -0.054 0.000 0.955 60 T HN 0.093 nan 8.240 nan 0.000 0.471 61 P HA 0.153 nan 4.420 nan 0.000 0.271 61 P C -0.225 176.914 177.300 -0.269 0.000 1.218 61 P CA -0.561 61.952 63.100 -0.978 0.000 0.780 61 P CB 0.504 31.686 31.700 -0.864 0.000 0.901 62 N N 2.718 121.368 118.700 -0.084 0.000 2.414 62 N HA 0.104 4.828 4.740 -0.028 0.000 0.256 62 N C 0.724 176.266 175.510 0.052 0.000 1.029 62 N CA -0.182 52.891 53.050 0.040 0.000 0.948 62 N CB 0.242 38.780 38.487 0.085 0.000 1.102 62 N HN 0.160 nan 8.380 nan 0.000 0.496 63 M N 1.947 121.601 119.600 0.090 0.000 2.659 63 M HA 0.043 4.507 4.480 -0.028 0.000 0.243 63 M C 0.787 177.121 176.300 0.057 0.000 1.111 63 M CA 0.594 55.920 55.300 0.042 0.000 1.070 63 M CB -0.591 32.013 32.600 0.005 0.000 1.525 63 M HN 0.600 nan 8.290 nan 0.000 0.517 64 E N 0.298 120.548 120.200 0.084 0.000 2.489 64 E HA 0.224 4.558 4.350 -0.028 0.000 0.193 64 E C -0.002 176.632 176.600 0.057 0.000 1.057 64 E CA -0.229 56.212 56.400 0.067 0.000 0.866 64 E CB 0.438 30.179 29.700 0.069 0.000 0.916 64 E HN 0.322 nan 8.360 nan 0.000 0.500 65 A N 0.287 123.148 122.820 0.067 0.000 2.287 65 A HA 0.594 4.897 4.320 -0.028 0.000 0.317 65 A C 0.914 178.545 177.584 0.078 0.000 1.220 65 A CA -0.082 52.001 52.037 0.077 0.000 0.835 65 A CB 1.042 20.108 19.000 0.110 0.000 1.180 65 A HN 0.196 nan 8.150 nan 0.000 0.500 66 A N 2.019 124.875 122.820 0.060 0.000 1.940 66 A HA -0.146 4.158 4.320 -0.028 0.000 0.219 66 A C 1.426 179.067 177.584 0.094 0.000 1.176 66 A CA 2.192 54.262 52.037 0.055 0.000 0.631 66 A CB -0.392 18.622 19.000 0.023 0.000 0.814 66 A HN 0.729 nan 8.150 nan 0.000 0.446 67 D N 0.034 120.496 120.400 0.104 0.000 2.178 67 D HA -0.083 4.541 4.640 -0.028 0.000 0.202 67 D C 1.213 177.653 176.300 0.232 0.000 0.974 67 D CA 1.299 55.388 54.000 0.148 0.000 0.841 67 D CB -0.341 40.525 40.800 0.110 0.000 0.953 67 D HN 0.417 nan 8.370 nan 0.000 0.478 68 D N 0.087 120.632 120.400 0.242 0.000 2.103 68 D HA -0.014 4.609 4.640 -0.028 0.000 0.199 68 D C 2.241 178.649 176.300 0.181 0.000 0.978 68 D CA 0.317 54.517 54.000 0.333 0.000 0.829 68 D CB -0.217 40.734 40.800 0.253 0.000 0.981 68 D HN 0.211 nan 8.370 nan 0.000 0.464 69 I N 0.507 121.135 120.570 0.096 0.000 2.208 69 I HA -0.290 3.863 4.170 -0.028 0.000 0.245 69 I C 2.452 178.624 176.117 0.091 0.000 1.097 69 I CA 1.164 62.481 61.300 0.029 0.000 1.363 69 I CB -0.332 37.679 38.000 0.018 0.000 1.051 69 I HN 0.204 nan 8.210 nan 0.000 0.413 70 H N 1.249 120.358 119.070 0.066 0.000 2.352 70 H HA -0.206 4.333 4.556 -0.029 0.000 0.299 70 H C 2.249 177.670 175.328 0.155 0.000 1.097 70 H CA 1.815 57.928 56.048 0.109 0.000 1.311 70 H CB 0.241 30.048 29.762 0.076 0.000 1.377 70 H HN 0.374 nan 8.280 nan 0.000 0.504 71 A N 1.154 124.059 122.820 0.143 0.000 1.877 71 A HA -0.136 4.168 4.320 -0.028 0.000 0.216 71 A C 2.707 180.280 177.584 -0.019 0.000 1.186 71 A CA 1.531 53.621 52.037 0.089 0.000 0.620 71 A CB -0.822 18.320 19.000 0.237 0.000 0.822 71 A HN 0.436 nan 8.150 nan 0.000 0.443 72 I N -1.872 118.655 120.570 -0.070 0.000 2.163 72 I HA -0.313 3.840 4.170 -0.028 0.000 0.243 72 I C 2.479 178.424 176.117 -0.286 0.000 1.085 72 I CA 2.049 63.152 61.300 -0.327 0.000 1.347 72 I CB -0.585 37.058 38.000 -0.595 0.000 1.044 72 I HN 0.560 nan 8.210 nan 0.000 0.408 73 Y N 2.120 122.255 120.300 -0.276 0.000 2.114 73 Y HA -0.325 4.209 4.550 -0.026 0.000 0.282 73 Y C 2.542 178.326 175.900 -0.194 0.000 1.165 73 Y CA 1.899 59.867 58.100 -0.219 0.000 1.148 73 Y CB -0.217 38.137 38.460 -0.177 0.000 0.972 73 Y HN 0.146 nan 8.280 nan 0.000 0.504 74 E N 0.139 120.124 120.200 -0.359 0.000 2.072 74 E HA -0.191 4.142 4.350 -0.028 0.000 0.191 74 E C 2.228 178.682 176.600 -0.244 0.000 0.985 74 E CA 1.223 57.411 56.400 -0.353 0.000 0.801 74 E CB -0.730 28.856 29.700 -0.190 0.000 0.750 74 E HN 0.539 nan 8.360 nan 0.000 0.452 75 L N 0.938 122.063 121.223 -0.164 0.000 1.989 75 L HA -0.172 4.152 4.340 -0.028 0.000 0.211 75 L C 2.277 179.074 176.870 -0.121 0.000 1.071 75 L CA 1.573 56.364 54.840 -0.082 0.000 0.749 75 L CB -0.503 41.535 42.059 -0.035 0.000 0.890 75 L HN 0.051 nan 8.230 nan 0.000 0.431 76 L N -0.759 120.341 121.223 -0.205 0.000 2.156 76 L HA -0.128 4.196 4.340 -0.028 0.000 0.208 76 L C 2.763 179.587 176.870 -0.077 0.000 1.095 76 L CA 1.093 55.851 54.840 -0.136 0.000 0.770 76 L CB -0.678 41.203 42.059 -0.297 0.000 0.914 76 L HN 0.344 nan 8.230 nan 0.000 0.439 77 R N 0.459 120.791 120.500 -0.280 0.000 2.105 77 R HA -0.194 4.130 4.340 -0.028 0.000 0.239 77 R C 1.044 177.291 176.300 -0.088 0.000 1.135 77 R CA 2.047 57.992 56.100 -0.257 0.000 0.967 77 R CB -0.033 29.929 30.300 -0.563 0.000 0.861 77 R HN 0.319 nan 8.270 nan 0.000 0.442 78 D N -1.028 119.312 120.400 -0.099 0.000 2.389 78 D HA 0.078 4.702 4.640 -0.028 0.000 0.206 78 D C 0.321 176.576 176.300 -0.076 0.000 1.055 78 D CA 0.383 54.338 54.000 -0.075 0.000 0.856 78 D CB 0.401 41.143 40.800 -0.096 0.000 0.957 78 D HN 0.285 nan 8.370 nan 0.000 0.509 79 N N -0.718 117.958 118.700 -0.039 0.000 2.143 79 N HA -0.015 4.708 4.740 -0.028 0.000 0.229 79 N C -0.199 175.388 175.510 0.128 0.000 1.294 79 N CA -0.219 52.816 53.050 -0.026 0.000 0.883 79 N CB 1.428 39.836 38.487 -0.132 0.000 1.148 79 N HN 0.072 nan 8.380 nan 0.000 0.511 80 Y N 1.791 122.111 120.300 0.032 0.000 2.540 80 Y HA 0.296 4.828 4.550 -0.031 0.000 0.371 80 Y C 0.782 176.761 175.900 0.131 0.000 1.337 80 Y CA -0.724 57.430 58.100 0.091 0.000 1.590 80 Y CB 0.206 38.736 38.460 0.117 0.000 1.676 80 Y HN -0.337 nan 8.280 nan 0.000 0.614 81 V N 2.569 122.231 119.914 -0.419 0.000 2.557 81 V HA 0.211 4.315 4.120 -0.028 0.000 0.301 81 V C 0.594 176.766 176.094 0.129 0.000 1.026 81 V CA 0.443 62.625 62.300 -0.197 0.000 1.137 81 V CB -0.586 31.045 31.823 -0.319 0.000 0.917 81 V HN 0.771 nan 8.190 nan 0.000 0.484 87 M N 0.966 120.322 119.600 -0.408 0.000 2.502 87 M HA 0.472 4.935 4.480 -0.028 0.000 0.243 87 M C -1.005 174.651 176.300 -1.074 0.000 1.130 87 M CA 0.682 55.521 55.300 -0.768 0.000 1.055 87 M CB 0.209 32.190 32.600 -1.031 0.000 1.457 87 M HN 0.304 nan 8.290 nan 0.000 0.488 88 F N -0.847 119.066 119.950 -0.063 0.000 2.588 88 F HA 0.584 5.094 4.527 -0.028 0.000 0.314 88 F C -0.211 175.501 175.800 -0.147 0.000 1.069 88 F CA -1.173 56.771 58.000 -0.094 0.000 0.931 88 F CB 1.366 40.313 39.000 -0.087 0.000 1.260 88 F HN -0.260 nan 8.300 nan 0.000 0.465 89 R N 1.786 122.306 120.500 0.032 0.000 2.500 89 R HA 0.515 4.838 4.340 -0.028 0.000 0.299 89 R C -1.544 174.758 176.300 0.003 0.000 1.038 89 R CA -0.611 55.487 56.100 -0.004 0.000 0.903 89 R CB 0.780 31.096 30.300 0.027 0.000 1.177 89 R HN 0.462 nan 8.270 nan 0.000 0.455 90 F N 2.129 122.123 119.950 0.074 0.000 2.629 90 F HA 0.024 4.533 4.527 -0.030 0.000 0.369 90 F C 0.610 176.366 175.800 -0.074 0.000 1.125 90 F CA 0.796 58.768 58.000 -0.046 0.000 1.330 90 F CB 0.499 39.448 39.000 -0.084 0.000 1.071 90 F HN 0.467 nan 8.300 nan 0.000 0.595 91 N N 2.485 121.209 118.700 0.041 0.000 2.569 91 N HA 0.218 4.941 4.740 -0.028 0.000 0.254 91 N C -1.757 173.695 175.510 -0.096 0.000 1.004 91 N CA -0.619 52.459 53.050 0.047 0.000 0.904 91 N CB 0.676 39.221 38.487 0.097 0.000 1.165 91 N HN 0.400 nan 8.380 nan 0.000 0.513 92 Y N 1.629 121.979 120.300 0.084 0.000 2.535 92 Y HA 0.149 4.682 4.550 -0.028 0.000 0.349 92 Y C 1.128 177.166 175.900 0.229 0.000 0.992 92 Y CA -0.810 57.280 58.100 -0.017 0.000 1.248 92 Y CB 0.272 38.688 38.460 -0.073 0.000 1.124 92 Y HN 0.405 nan 8.280 nan 0.000 0.520 93 S N 1.093 117.002 115.700 0.347 0.000 2.589 93 S HA 0.060 4.513 4.470 -0.028 0.000 0.265 93 S C 1.110 175.863 174.600 0.256 0.000 1.342 93 S CA -0.590 57.778 58.200 0.279 0.000 1.005 93 S CB 0.934 64.241 63.200 0.178 0.000 0.909 93 S HN 0.769 nan 8.310 nan 0.000 0.555 94 E N 0.396 120.616 120.200 0.033 0.000 2.118 94 E HA -0.217 4.117 4.350 -0.028 0.000 0.195 94 E C 1.852 178.495 176.600 0.072 0.000 0.992 94 E CA 1.519 57.936 56.400 0.028 0.000 0.804 94 E CB -0.160 29.496 29.700 -0.074 0.000 0.741 94 E HN 0.838 nan 8.360 nan 0.000 0.458 95 E N 0.670 120.919 120.200 0.082 0.000 2.072 95 E HA -0.184 4.150 4.350 -0.028 0.000 0.191 95 E C 1.667 178.368 176.600 0.169 0.000 0.985 95 E CA 0.910 57.361 56.400 0.086 0.000 0.801 95 E CB -0.365 29.359 29.700 0.040 0.000 0.750 95 E HN 0.250 nan 8.360 nan 0.000 0.452 96 F N 0.434 120.460 119.950 0.127 0.000 2.095 96 F HA -0.160 4.350 4.527 -0.029 0.000 0.298 96 F C 1.846 177.802 175.800 0.261 0.000 1.104 96 F CA 1.518 59.673 58.000 0.258 0.000 1.232 96 F CB -0.095 39.090 39.000 0.308 0.000 0.987 96 F HN 0.046 nan 8.300 nan 0.000 0.475 97 L N -0.193 121.240 121.223 0.349 0.000 2.056 97 L HA -0.231 4.092 4.340 -0.028 0.000 0.207 97 L C 2.516 179.348 176.870 -0.062 0.000 1.078 97 L CA 1.356 56.214 54.840 0.029 0.000 0.749 97 L CB -0.838 41.146 42.059 -0.126 0.000 0.901 97 L HN 0.215 nan 8.230 nan 0.000 0.433 98 Q N -1.170 118.626 119.800 -0.007 0.000 2.124 98 Q HA -0.261 4.062 4.340 -0.028 0.000 0.202 98 Q C 2.010 178.034 176.000 0.041 0.000 0.977 98 Q CA 1.892 57.675 55.803 -0.034 0.000 0.850 98 Q CB -0.326 28.409 28.738 -0.006 0.000 0.901 98 Q HN 0.564 nan 8.270 nan 0.000 0.429 99 W N 1.432 122.654 121.300 -0.129 0.000 2.355 99 W HA -0.179 4.464 4.660 -0.029 0.000 0.309 99 W C 2.293 178.802 176.519 -0.016 0.000 1.206 99 W CA 2.027 59.292 57.345 -0.133 0.000 1.284 99 W CB -0.462 28.809 29.460 -0.314 0.000 1.145 99 W HN 0.083 nan 8.180 nan 0.000 0.502 100 A N -0.209 122.479 122.820 -0.221 0.000 1.930 100 A HA -0.078 4.225 4.320 -0.028 0.000 0.217 100 A C 2.054 179.593 177.584 -0.074 0.000 1.175 100 A CA 1.686 53.559 52.037 -0.273 0.000 0.627 100 A CB -0.811 18.171 19.000 -0.029 0.000 0.815 100 A HN 0.382 nan 8.150 nan 0.000 0.443 101 L N -1.648 119.508 121.223 -0.111 0.000 2.477 101 L HA 0.054 4.377 4.340 -0.028 0.000 0.220 101 L C 0.279 177.032 176.870 -0.195 0.000 1.106 101 L CA -0.009 54.759 54.840 -0.120 0.000 0.851 101 L CB 0.326 42.170 42.059 -0.359 0.000 0.994 101 L HN 0.338 nan 8.230 nan 0.000 0.462 102 C N 0.920 120.018 119.300 -0.337 0.000 2.808 102 C HA 0.330 4.773 4.460 -0.028 0.000 0.261 102 C C -1.797 172.874 174.990 -0.532 0.000 1.574 102 C CA -1.413 57.213 59.018 -0.653 0.000 1.611 102 C CB -0.666 26.660 27.740 -0.690 0.000 2.726 102 C HN 0.145 nan 8.230 nan 0.000 0.528 103 P HA 0.230 nan 4.420 nan 0.000 0.275 103 P C -2.786 174.267 177.300 -0.411 0.000 1.270 103 P CA -1.084 61.447 63.100 -0.948 0.000 0.791 103 P CB -0.302 31.100 31.700 -0.497 0.000 1.089 104 P HA -0.001 nan 4.420 nan 0.000 0.264 104 P C 0.167 177.411 177.300 -0.093 0.000 1.193 104 P CA 0.967 63.974 63.100 -0.154 0.000 0.763 104 P CB -0.304 31.331 31.700 -0.109 0.000 0.810 105 S N 0.031 115.660 115.700 -0.118 0.000 3.587 105 S HA -0.219 4.235 4.470 -0.028 0.000 0.337 105 S C 0.343 174.798 174.600 -0.241 0.000 1.119 105 S CA 0.724 58.806 58.200 -0.196 0.000 0.976 105 S CB -2.624 60.480 63.200 -0.159 0.000 0.922 105 S HN 0.591 nan 8.310 nan 0.000 0.503 106 Y N 0.009 120.163 120.300 -0.242 0.000 2.550 106 Y HA 0.532 5.066 4.550 -0.028 0.000 0.343 106 Y C 0.240 175.890 175.900 -0.416 0.000 1.245 106 Y CA -0.997 56.929 58.100 -0.289 0.000 1.462 106 Y CB 0.384 38.731 38.460 -0.188 0.000 1.340 106 Y HN 0.166 nan 8.280 nan 0.000 0.604 107 I N 5.396 125.623 120.570 -0.572 0.000 2.307 107 I HA 0.199 4.353 4.170 -0.028 0.000 0.289 107 I C -1.815 173.968 176.117 -0.557 0.000 1.021 107 I CA -3.320 57.501 61.300 -0.798 0.000 1.224 107 I CB 0.852 37.941 38.000 -1.518 0.000 1.376 107 I HN 0.590 nan 8.210 nan 0.000 0.470 108 P HA -0.165 nan 4.420 nan 0.000 0.215 108 P C 0.958 178.145 177.300 -0.189 0.000 1.153 108 P CA 1.280 64.257 63.100 -0.204 0.000 0.853 108 P CB 0.209 31.823 31.700 -0.143 0.000 0.788 109 D N -2.375 117.929 120.400 -0.159 0.000 2.363 109 D HA -0.134 4.489 4.640 -0.028 0.000 0.226 109 D C 0.862 177.227 176.300 0.108 0.000 1.020 109 D CA 0.306 54.288 54.000 -0.030 0.000 0.892 109 D CB -1.023 39.763 40.800 -0.023 0.000 0.900 109 D HN 0.161 nan 8.370 nan 0.000 0.531 110 W N 1.082 122.239 121.300 -0.239 0.000 3.077 110 W HA 0.142 4.784 4.660 -0.030 0.000 0.245 110 W C 0.181 176.611 176.519 -0.149 0.000 1.316 110 W CA -0.454 56.764 57.345 -0.211 0.000 1.537 110 W CB -1.263 28.082 29.460 -0.191 0.000 1.131 110 W HN 0.214 nan 8.180 nan 0.000 0.695 111 H N -0.466 118.663 119.070 0.100 0.000 2.690 111 H HA 0.365 4.904 4.556 -0.028 0.000 0.289 111 H C -0.460 174.814 175.328 -0.090 0.000 1.089 111 H CA -0.581 55.445 56.048 -0.038 0.000 1.299 111 H CB 1.158 30.981 29.762 0.102 0.000 1.405 111 H HN -0.445 nan 8.280 nan 0.000 0.463 112 V N 3.121 122.951 119.914 -0.139 0.000 2.384 112 V HA 0.605 4.709 4.120 -0.028 0.000 0.287 112 V C 0.016 176.172 176.094 0.103 0.000 1.020 112 V CA -0.583 61.704 62.300 -0.022 0.000 0.850 112 V CB 1.189 32.953 31.823 -0.097 0.000 0.987 112 V HN 0.866 nan 8.190 nan 0.000 0.436 113 A N 4.557 127.586 122.820 0.349 0.000 2.423 113 A HA 0.952 5.255 4.320 -0.028 0.000 0.304 113 A C -1.103 176.758 177.584 0.461 0.000 1.104 113 A CA -0.653 51.669 52.037 0.474 0.000 0.757 113 A CB 2.131 21.483 19.000 0.588 0.000 1.313 113 A HN 0.605 nan 8.150 nan 0.000 0.423 114 V N 1.699 121.767 119.914 0.257 0.000 2.487 114 V HA 0.553 4.656 4.120 -0.028 0.000 0.298 114 V C -0.064 176.065 176.094 0.058 0.000 1.028 114 V CA -0.507 61.791 62.300 -0.004 0.000 0.860 114 V CB 1.453 33.085 31.823 -0.319 0.000 0.991 114 V HN 0.938 nan 8.190 nan 0.000 0.427 115 R N 2.585 123.124 120.500 0.065 0.000 2.803 115 R HA 0.570 4.894 4.340 -0.028 0.000 0.276 115 R C -0.371 175.985 176.300 0.093 0.000 0.978 115 R CA -1.030 55.089 56.100 0.031 0.000 0.939 115 R CB 2.476 32.730 30.300 -0.075 0.000 1.179 115 R HN 0.604 nan 8.270 nan 0.000 0.472 116 R N 2.035 122.598 120.500 0.104 0.000 2.347 116 R HA 0.044 4.367 4.340 -0.028 0.000 0.304 116 R C 0.461 176.778 176.300 0.028 0.000 1.072 116 R CA 0.189 56.387 56.100 0.163 0.000 0.980 116 R CB 0.664 31.032 30.300 0.112 0.000 0.986 116 R HN 0.588 nan 8.270 nan 0.000 0.448 117 K N 3.029 123.428 120.400 -0.000 0.000 2.057 117 K HA -0.162 4.141 4.320 -0.028 0.000 0.207 117 K C 1.881 178.452 176.600 -0.048 0.000 1.049 117 K CA 1.638 57.904 56.287 -0.035 0.000 0.931 117 K CB -0.063 32.409 32.500 -0.047 0.000 0.714 117 K HN 0.706 nan 8.250 nan 0.000 0.440 118 A N 2.381 125.169 122.820 -0.053 0.000 1.908 118 A HA -0.192 4.111 4.320 -0.028 0.000 0.218 118 A C 1.462 179.018 177.584 -0.047 0.000 1.181 118 A CA 2.247 54.253 52.037 -0.051 0.000 0.627 118 A CB -0.236 18.731 19.000 -0.056 0.000 0.818 118 A HN 0.515 nan 8.150 nan 0.000 0.445 119 D N -3.397 116.974 120.400 -0.048 0.000 2.527 119 D HA 0.118 4.741 4.640 -0.028 0.000 0.224 119 D C 0.322 176.580 176.300 -0.070 0.000 1.217 119 D CA 0.084 54.054 54.000 -0.050 0.000 0.819 119 D CB -0.448 40.329 40.800 -0.039 0.000 1.061 119 D HN 0.345 nan 8.370 nan 0.000 0.515 120 K N 0.191 120.538 120.400 -0.089 0.000 3.088 120 K HA -0.250 4.053 4.320 -0.028 0.000 0.273 120 K C 0.049 176.558 176.600 -0.151 0.000 1.111 120 K CA 0.740 56.936 56.287 -0.152 0.000 0.803 120 K CB -1.254 31.119 32.500 -0.212 0.000 1.226 120 K HN 0.310 nan 8.250 nan 0.000 0.485 121 K N 1.613 121.962 120.400 -0.085 0.000 2.412 121 K HA 0.091 4.394 4.320 -0.028 0.000 0.281 121 K C -0.082 176.484 176.600 -0.057 0.000 1.027 121 K CA -0.391 55.855 56.287 -0.068 0.000 0.989 121 K CB 0.402 32.865 32.500 -0.061 0.000 0.935 121 K HN 0.130 nan 8.250 nan 0.000 0.475 122 L N 6.062 127.268 121.223 -0.027 0.000 2.418 122 L HA 0.099 4.423 4.340 -0.028 0.000 0.274 122 L C -0.064 176.839 176.870 0.055 0.000 1.135 122 L CA 0.705 55.579 54.840 0.057 0.000 0.870 122 L CB 0.425 42.567 42.059 0.139 0.000 1.154 122 L HN 0.836 nan 8.230 nan 0.000 0.462 123 L N 5.074 126.315 121.223 0.030 0.000 2.878 123 L HA 0.581 4.904 4.340 -0.028 0.000 0.253 123 L C 0.263 177.155 176.870 0.037 0.000 1.135 123 L CA 0.281 55.116 54.840 -0.008 0.000 0.943 123 L CB 0.292 42.249 42.059 -0.170 0.000 1.307 123 L HN 0.787 nan 8.230 nan 0.000 0.545 124 A N -0.256 122.608 122.820 0.073 0.000 2.612 124 A HA 0.691 4.995 4.320 -0.028 0.000 0.293 124 A C -2.100 175.647 177.584 0.273 0.000 1.075 124 A CA -0.301 51.806 52.037 0.117 0.000 0.680 124 A CB 1.919 20.915 19.000 -0.008 0.000 1.279 124 A HN -0.061 nan 8.150 nan 0.000 0.411 125 F N 0.335 120.325 119.950 0.066 0.000 2.665 125 F HA 0.805 5.313 4.527 -0.032 0.000 0.308 125 F C -1.487 174.358 175.800 0.076 0.000 1.112 125 F CA -0.670 57.377 58.000 0.078 0.000 0.972 125 F CB 1.469 40.492 39.000 0.039 0.000 1.295 125 F HN 0.761 nan 8.300 nan 0.000 0.440 126 I N 3.386 123.559 120.570 -0.663 0.000 2.827 126 I HA 0.831 4.985 4.170 -0.028 0.000 0.298 126 I C -1.829 173.790 176.117 -0.830 0.000 1.235 126 I CA -0.678 60.291 61.300 -0.551 0.000 1.021 126 I CB 2.053 39.903 38.000 -0.251 0.000 1.259 126 I HN 0.872 nan 8.210 nan 0.000 0.427 127 A N 4.298 126.862 122.820 -0.427 0.000 2.393 127 A HA 0.860 5.163 4.320 -0.028 0.000 0.306 127 A C -0.629 176.971 177.584 0.027 0.000 1.050 127 A CA -0.345 51.597 52.037 -0.158 0.000 0.724 127 A CB 1.548 20.583 19.000 0.059 0.000 1.248 127 A HN 0.848 nan 8.150 nan 0.000 0.424 128 G N 0.149 109.020 108.800 0.117 0.000 2.420 128 G HA2 0.702 4.646 3.960 -0.028 0.000 0.331 128 G HA3 0.702 4.646 3.960 -0.028 0.000 0.331 128 G C -0.467 174.706 174.900 0.456 0.000 1.168 128 G CA -0.055 45.140 45.100 0.157 0.000 0.936 128 G HN 1.893 nan 8.290 nan 0.000 0.479 129 V N -0.852 119.317 119.914 0.424 0.000 2.962 129 V HA 0.837 4.941 4.120 -0.028 0.000 0.313 129 V C -2.682 173.677 176.094 0.441 0.000 1.099 129 V CA -2.824 59.726 62.300 0.416 0.000 0.971 129 V CB 2.380 34.370 31.823 0.279 0.000 1.028 129 V HN 0.607 nan 8.190 nan 0.000 0.430 130 P HA 0.379 nan 4.420 nan 0.000 0.271 130 P C -0.786 176.658 177.300 0.240 0.000 1.218 130 P CA 0.091 63.361 63.100 0.283 0.000 0.780 130 P CB 1.683 33.432 31.700 0.082 0.000 0.901 131 V N 2.436 122.475 119.914 0.208 0.000 2.932 131 V HA 0.409 4.512 4.120 -0.028 0.000 0.307 131 V C -0.922 175.207 176.094 0.059 0.000 1.147 131 V CA -0.398 61.988 62.300 0.143 0.000 0.951 131 V CB 2.621 34.516 31.823 0.119 0.000 1.031 131 V HN 0.513 nan 8.190 nan 0.000 0.426 132 T N 7.191 121.732 114.554 -0.021 0.000 2.749 132 T HA 0.652 4.986 4.350 -0.028 0.000 0.287 132 T C -0.796 173.775 174.700 -0.216 0.000 0.970 132 T CA -0.073 61.909 62.100 -0.196 0.000 0.980 132 T CB 0.937 69.657 68.868 -0.247 0.000 0.924 132 T HN 0.510 nan 8.240 nan 0.000 0.456 133 L N 3.503 124.594 121.223 -0.220 0.000 2.385 133 L HA 0.511 4.834 4.340 -0.028 0.000 0.273 133 L C -0.178 176.581 176.870 -0.185 0.000 0.990 133 L CA -0.618 54.112 54.840 -0.183 0.000 0.821 133 L CB 1.632 43.611 42.059 -0.133 0.000 1.279 133 L HN 0.493 nan 8.230 nan 0.000 0.412 134 R N 6.116 126.537 120.500 -0.132 0.000 2.316 134 R HA 0.429 4.753 4.340 -0.028 0.000 0.314 134 R C 0.009 176.277 176.300 -0.052 0.000 1.069 134 R CA 0.150 56.208 56.100 -0.070 0.000 0.959 134 R CB 0.405 30.686 30.300 -0.031 0.000 0.987 134 R HN 0.766 nan 8.270 nan 0.000 0.446 135 M N -0.318 119.262 119.600 -0.035 0.000 4.050 135 M HA 0.284 4.747 4.480 -0.028 0.000 0.524 135 M C -0.099 176.416 176.300 0.359 0.000 1.863 135 M CA -0.556 54.721 55.300 -0.040 0.000 0.644 135 M CB 1.023 33.291 32.600 -0.553 0.000 1.477 135 M HN 0.498 nan 8.290 nan 0.000 0.570 136 G N 1.138 110.136 108.800 0.330 0.000 2.580 136 G HA2 0.476 4.419 3.960 -0.028 0.000 0.278 136 G HA3 0.476 4.419 3.960 -0.028 0.000 0.278 136 G C -0.375 174.738 174.900 0.355 0.000 1.212 136 G CA -0.366 44.966 45.100 0.387 0.000 0.939 136 G HN 0.313 nan 8.290 nan 0.000 0.513 137 T N 2.903 117.572 114.554 0.190 0.000 2.891 137 T HA 0.174 4.507 4.350 -0.028 0.000 0.296 137 T C -1.811 172.878 174.700 -0.018 0.000 1.025 137 T CA -0.116 61.981 62.100 -0.003 0.000 1.149 137 T CB 0.750 69.624 68.868 0.011 0.000 1.007 137 T HN 0.340 nan 8.240 nan 0.000 0.528 138 P HA 0.213 nan 4.420 nan 0.000 0.274 138 P C 0.715 177.983 177.300 -0.053 0.000 1.246 138 P CA -0.543 62.549 63.100 -0.014 0.000 0.795 138 P CB 0.960 32.658 31.700 -0.003 0.000 1.006 139 K N 0.620 121.056 120.400 0.060 0.000 2.074 139 K HA -0.210 4.093 4.320 -0.028 0.000 0.209 139 K C 2.144 178.778 176.600 0.056 0.000 1.048 139 K CA 2.218 58.538 56.287 0.055 0.000 0.926 139 K CB -0.701 31.846 32.500 0.079 0.000 0.713 139 K HN 0.616 nan 8.250 nan 0.000 0.444 140 Y N -1.120 119.170 120.300 -0.017 0.000 2.373 140 Y HA -0.004 4.529 4.550 -0.028 0.000 0.293 140 Y C 1.888 177.763 175.900 -0.041 0.000 1.129 140 Y CA 0.501 58.585 58.100 -0.027 0.000 1.226 140 Y CB -0.156 38.287 38.460 -0.028 0.000 1.000 140 Y HN -0.119 nan 8.280 nan 0.000 0.549 141 M N 1.074 120.274 119.600 -0.666 0.000 2.288 141 M HA -0.039 4.425 4.480 -0.028 0.000 0.266 141 M C 1.828 177.986 176.300 -0.237 0.000 1.072 141 M CA 1.233 56.184 55.300 -0.582 0.000 1.132 141 M CB -0.706 31.433 32.600 -0.768 0.000 1.386 141 M HN 0.348 nan 8.290 nan 0.000 0.432 142 K N -0.256 120.058 120.400 -0.143 0.000 2.148 142 K HA -0.068 4.235 4.320 -0.028 0.000 0.204 142 K C 2.006 178.592 176.600 -0.023 0.000 1.050 142 K CA 0.907 57.169 56.287 -0.042 0.000 0.942 142 K CB -0.091 32.400 32.500 -0.016 0.000 0.724 142 K HN 0.110 nan 8.250 nan 0.000 0.446 143 V N 2.112 122.013 119.914 -0.021 0.000 2.295 143 V HA -0.270 3.833 4.120 -0.028 0.000 0.246 143 V C 2.006 178.096 176.094 -0.007 0.000 1.049 143 V CA 1.721 64.021 62.300 0.001 0.000 1.024 143 V CB -0.374 31.464 31.823 0.025 0.000 0.648 143 V HN 0.308 nan 8.190 nan 0.000 0.447 144 K N 0.462 120.844 120.400 -0.029 0.000 2.103 144 K HA -0.153 4.150 4.320 -0.028 0.000 0.207 144 K C 2.265 178.849 176.600 -0.026 0.000 1.048 144 K CA 1.540 57.804 56.287 -0.038 0.000 0.930 144 K CB -0.425 32.029 32.500 -0.076 0.000 0.716 144 K HN 0.490 nan 8.250 nan 0.000 0.444 145 A N 1.449 124.263 122.820 -0.009 0.000 1.930 145 A HA -0.225 4.078 4.320 -0.028 0.000 0.217 145 A C 2.203 179.815 177.584 0.046 0.000 1.175 145 A CA 1.480 53.558 52.037 0.068 0.000 0.627 145 A CB -0.439 18.662 19.000 0.169 0.000 0.815 145 A HN 0.270 nan 8.150 nan 0.000 0.443 146 Q N 0.166 119.979 119.800 0.022 0.000 2.096 146 Q HA -0.214 4.110 4.340 -0.028 0.000 0.204 146 Q C 1.801 177.807 176.000 0.009 0.000 0.982 146 Q CA 2.252 58.062 55.803 0.012 0.000 0.850 146 Q CB -0.325 28.416 28.738 0.006 0.000 0.901 146 Q HN 0.752 nan 8.270 nan 0.000 0.422 147 E N -0.278 119.926 120.200 0.007 0.000 2.160 147 E HA -0.167 4.166 4.350 -0.028 0.000 0.195 147 E C 1.174 177.777 176.600 0.005 0.000 0.991 147 E CA 1.175 57.577 56.400 0.004 0.000 0.810 147 E CB 0.067 29.767 29.700 0.000 0.000 0.742 147 E HN 0.290 nan 8.360 nan 0.000 0.466 148 K N -0.645 119.762 120.400 0.012 0.000 2.387 148 K HA 0.131 4.434 4.320 -0.028 0.000 0.198 148 K C 0.723 177.335 176.600 0.021 0.000 1.022 148 K CA 0.434 56.731 56.287 0.017 0.000 1.128 148 K CB 1.008 33.523 32.500 0.025 0.000 0.853 148 K HN 0.190 nan 8.250 nan 0.000 0.523 149 G N 2.269 111.077 108.800 0.014 0.000 2.179 149 G HA2 -0.320 3.623 3.960 -0.028 0.000 0.257 149 G HA3 -0.320 3.623 3.960 -0.028 0.000 0.257 149 G C 0.281 175.183 174.900 0.004 0.000 1.010 149 G CA 0.307 45.410 45.100 0.005 0.000 0.736 149 G HN 0.466 nan 8.290 nan 0.000 0.513 150 Q N -0.842 118.975 119.800 0.028 0.000 2.201 150 Q HA 0.323 4.646 4.340 -0.028 0.000 0.236 150 Q C 1.637 177.630 176.000 -0.012 0.000 0.857 150 Q CA 0.083 55.901 55.803 0.024 0.000 1.025 150 Q CB 0.287 29.130 28.738 0.175 0.000 1.124 150 Q HN 0.605 nan 8.270 nan 0.000 0.473 151 E N 1.177 121.366 120.200 -0.018 0.000 2.118 151 E HA -0.251 4.082 4.350 -0.028 0.000 0.195 151 E C 1.515 178.067 176.600 -0.081 0.000 0.992 151 E CA 1.160 57.542 56.400 -0.028 0.000 0.804 151 E CB 0.104 29.789 29.700 -0.025 0.000 0.741 151 E HN 0.388 nan 8.360 nan 0.000 0.458 152 E N 0.930 121.064 120.200 -0.109 0.000 2.031 152 E HA -0.243 4.090 4.350 -0.028 0.000 0.193 152 E C 1.861 178.316 176.600 -0.241 0.000 0.994 152 E CA 1.189 57.501 56.400 -0.147 0.000 0.800 152 E CB 0.039 29.661 29.700 -0.131 0.000 0.752 152 E HN 0.305 nan 8.360 nan 0.000 0.447 153 E N 0.026 120.012 120.200 -0.357 0.000 2.097 153 E HA -0.235 4.098 4.350 -0.028 0.000 0.196 153 E C 2.025 178.218 176.600 -0.678 0.000 1.000 153 E CA 1.011 57.021 56.400 -0.651 0.000 0.804 153 E CB -0.182 28.880 29.700 -1.063 0.000 0.740 153 E HN 0.336 nan 8.360 nan 0.000 0.454 154 A N 1.096 123.668 122.820 -0.412 0.000 2.015 154 A HA 0.009 4.312 4.320 -0.028 0.000 0.219 154 A C 2.203 179.764 177.584 -0.038 0.000 1.163 154 A CA 1.448 53.462 52.037 -0.037 0.000 0.646 154 A CB -0.178 18.907 19.000 0.142 0.000 0.806 154 A HN 0.258 nan 8.150 nan 0.000 0.448 155 A N -0.932 121.834 122.820 -0.092 0.000 2.308 155 A HA 0.204 4.508 4.320 -0.028 0.000 0.217 155 A C 1.790 179.315 177.584 -0.098 0.000 1.216 155 A CA 0.839 52.842 52.037 -0.057 0.000 0.864 155 A CB -0.286 18.681 19.000 -0.056 0.000 0.902 155 A HN 0.489 nan 8.150 nan 0.000 0.499 156 K N -0.759 119.518 120.400 -0.205 0.000 2.063 156 K HA -0.170 4.134 4.320 -0.028 0.000 0.208 156 K C 0.174 176.518 176.600 -0.426 0.000 1.048 156 K CA 1.612 57.660 56.287 -0.398 0.000 0.928 156 K CB -0.222 31.899 32.500 -0.632 0.000 0.713 156 K HN 0.546 nan 8.250 nan 0.000 0.442 157 Y N 0.753 121.083 120.300 0.051 0.000 2.683 157 Y HA 0.107 4.641 4.550 -0.027 0.000 0.297 157 Y C 0.627 176.613 175.900 0.143 0.000 1.147 157 Y CA -0.440 57.754 58.100 0.158 0.000 1.274 157 Y CB 0.441 39.105 38.460 0.341 0.000 1.143 157 Y HN 0.085 nan 8.280 nan 0.000 0.527 158 D N 0.809 121.301 120.400 0.153 0.000 2.224 158 D HA -0.017 4.606 4.640 -0.028 0.000 0.205 158 D C 1.201 177.551 176.300 0.083 0.000 0.965 158 D CA 0.535 54.603 54.000 0.113 0.000 0.852 158 D CB 0.008 40.841 40.800 0.055 0.000 0.947 158 D HN 0.270 nan 8.370 nan 0.000 0.494 159 A N 1.543 124.407 122.820 0.074 0.000 2.462 159 A HA 0.325 4.628 4.320 -0.028 0.000 0.243 159 A C -2.151 175.438 177.584 0.008 0.000 1.076 159 A CA -0.924 51.135 52.037 0.037 0.000 0.773 159 A CB -0.105 18.920 19.000 0.042 0.000 1.010 159 A HN -0.059 nan 8.150 nan 0.000 0.493 160 P HA 0.188 nan 4.420 nan 0.000 0.266 160 P C -0.422 176.759 177.300 -0.197 0.000 1.195 160 P CA 0.352 63.374 63.100 -0.131 0.000 0.768 160 P CB 0.428 32.029 31.700 -0.165 0.000 0.838 161 R N 1.684 122.033 120.500 -0.251 0.000 2.637 161 R HA 0.382 4.705 4.340 -0.028 0.000 0.291 161 R C -0.427 175.689 176.300 -0.308 0.000 0.963 161 R CA -0.769 55.191 56.100 -0.233 0.000 0.901 161 R CB 1.035 31.171 30.300 -0.274 0.000 1.160 161 R HN 0.586 nan 8.270 nan 0.000 0.457 162 H N 2.936 121.987 119.070 -0.032 0.000 2.761 162 H HA 0.218 4.757 4.556 -0.028 0.000 0.284 162 H C 0.292 175.626 175.328 0.010 0.000 1.105 162 H CA -0.196 55.852 56.048 0.000 0.000 1.352 162 H CB 0.242 30.015 29.762 0.018 0.000 1.423 162 H HN 0.444 nan 8.280 nan 0.000 0.464 163 I N -0.984 119.629 120.570 0.072 0.000 3.617 163 I HA 0.571 4.725 4.170 -0.028 0.000 0.283 163 I C -0.666 175.533 176.117 0.136 0.000 1.160 163 I CA -1.292 60.035 61.300 0.045 0.000 1.084 163 I CB 1.763 39.715 38.000 -0.081 0.000 1.365 163 I HN 0.474 nan 8.210 nan 0.000 0.494 164 C N 1.311 120.634 119.300 0.038 0.000 2.382 164 C HA 0.517 4.960 4.460 -0.028 0.000 0.327 164 C C -0.197 174.831 174.990 0.063 0.000 1.250 164 C CA -0.141 58.882 59.018 0.009 0.000 1.707 164 C CB 0.419 27.896 27.740 -0.438 0.000 2.272 164 C HN 0.887 nan 8.230 nan 0.000 0.506 165 E N 5.546 125.824 120.200 0.130 0.000 2.133 165 E HA 0.473 4.806 4.350 -0.028 0.000 0.274 165 E C -0.846 175.814 176.600 0.099 0.000 0.930 165 E CA -0.525 55.954 56.400 0.132 0.000 0.770 165 E CB 0.809 30.597 29.700 0.146 0.000 1.104 165 E HN 0.659 nan 8.360 nan 0.000 0.403 166 I N 4.031 124.650 120.570 0.082 0.000 2.385 166 I HA 0.392 4.545 4.170 -0.028 0.000 0.294 166 I C 0.094 176.223 176.117 0.019 0.000 0.988 166 I CA -0.457 60.855 61.300 0.020 0.000 1.265 166 I CB 1.135 39.104 38.000 -0.052 0.000 1.388 166 I HN 0.607 nan 8.210 nan 0.000 0.480 167 N N 3.904 122.600 118.700 -0.007 0.000 2.927 167 N HA 0.398 5.122 4.740 -0.028 0.000 0.248 167 N C -0.570 174.921 175.510 -0.031 0.000 1.443 167 N CA -0.395 52.572 53.050 -0.138 0.000 0.870 167 N CB 1.341 39.632 38.487 -0.327 0.000 1.444 167 N HN 0.384 nan 8.380 nan 0.000 0.519 168 F N -1.444 118.555 119.950 0.082 0.000 3.074 168 F HA -0.219 4.291 4.527 -0.029 0.000 0.289 168 F C 0.262 176.140 175.800 0.130 0.000 0.863 168 F CA -0.164 57.827 58.000 -0.014 0.000 1.121 168 F CB -1.677 37.290 39.000 -0.055 0.000 1.169 168 F HN 0.368 nan 8.300 nan 0.000 0.570 169 L N 1.349 122.724 121.223 0.253 0.000 2.513 169 L HA 0.397 4.720 4.340 -0.028 0.000 0.272 169 L C 0.120 177.188 176.870 0.330 0.000 1.187 169 L CA -0.103 54.855 54.840 0.197 0.000 0.895 169 L CB 0.821 42.934 42.059 0.091 0.000 1.147 169 L HN 0.423 nan 8.230 nan 0.000 0.483 170 C N 5.570 125.030 119.300 0.267 0.000 2.871 170 C HA 0.648 5.092 4.460 -0.028 0.000 0.378 170 C C -0.977 174.119 174.990 0.177 0.000 1.052 170 C CA -0.652 58.533 59.018 0.280 0.000 1.250 170 C CB 0.827 28.763 27.740 0.327 0.000 1.689 170 C HN 0.688 nan 8.230 nan 0.000 0.506 171 V N 6.705 126.692 119.914 0.121 0.000 2.417 171 V HA 0.406 4.509 4.120 -0.028 0.000 0.291 171 V C 0.438 176.591 176.094 0.099 0.000 1.024 171 V CA -0.365 61.983 62.300 0.079 0.000 0.861 171 V CB 1.236 33.077 31.823 0.030 0.000 0.985 171 V HN 0.933 nan 8.190 nan 0.000 0.436 172 H N 3.987 123.063 119.070 0.011 0.000 3.038 172 H HA 0.037 4.625 4.556 0.054 0.000 0.338 172 H C 1.144 176.479 175.328 0.013 0.000 1.041 172 H CA 0.860 56.917 56.048 0.014 0.000 1.394 172 H CB 0.861 30.620 29.762 -0.005 0.000 1.357 172 H HN 0.644 nan 8.280 nan 0.000 0.600 173 K N 2.398 122.735 120.400 -0.105 0.000 2.218 173 K HA -0.243 4.060 4.320 -0.028 0.000 0.205 173 K C 2.163 178.869 176.600 0.176 0.000 1.046 173 K CA 1.868 58.176 56.287 0.035 0.000 0.933 173 K CB 0.030 32.500 32.500 -0.049 0.000 0.728 173 K HN 0.702 nan 8.250 nan 0.000 0.454 174 Q N 0.458 120.508 119.800 0.417 0.000 2.364 174 Q HA -0.095 4.228 4.340 -0.028 0.000 0.207 174 Q C 1.294 177.365 176.000 0.118 0.000 0.970 174 Q CA 1.047 56.975 55.803 0.209 0.000 0.888 174 Q CB 0.031 28.847 28.738 0.130 0.000 0.951 174 Q HN 0.309 nan 8.270 nan 0.000 0.469 175 L N 0.837 122.129 121.223 0.115 0.000 2.769 175 L HA 0.316 4.639 4.340 -0.028 0.000 0.240 175 L C 0.262 177.151 176.870 0.032 0.000 1.163 175 L CA -0.569 54.297 54.840 0.043 0.000 0.962 175 L CB 0.222 42.256 42.059 -0.041 0.000 1.258 175 L HN 0.085 nan 8.230 nan 0.000 0.513 176 R N 1.092 121.622 120.500 0.050 0.000 2.694 176 R HA 0.046 4.369 4.340 -0.028 0.000 0.268 176 R C 0.338 176.656 176.300 0.030 0.000 1.061 176 R CA 0.031 56.152 56.100 0.035 0.000 1.133 176 R CB 0.280 30.603 30.300 0.039 0.000 1.020 176 R HN 0.100 nan 8.270 nan 0.000 0.475 177 E N 0.115 120.329 120.200 0.024 0.000 2.791 177 E HA -0.212 4.121 4.350 -0.028 0.000 0.271 177 E C -0.300 176.315 176.600 0.024 0.000 1.044 177 E CA 1.192 57.607 56.400 0.026 0.000 0.814 177 E CB -0.848 28.870 29.700 0.031 0.000 1.400 177 E HN 0.545 nan 8.360 nan 0.000 0.423 178 K N 0.077 120.486 120.400 0.015 0.000 2.387 178 K HA 0.201 4.504 4.320 -0.028 0.000 0.203 178 K C 0.047 176.650 176.600 0.004 0.000 1.030 178 K CA -0.390 55.909 56.287 0.019 0.000 1.099 178 K CB 0.683 33.201 32.500 0.030 0.000 0.863 178 K HN 0.006 nan 8.250 nan 0.000 0.529 179 R N 0.019 120.509 120.500 -0.017 0.000 3.776 179 R HA -0.175 4.148 4.340 -0.028 0.000 0.312 179 R C 0.809 177.056 176.300 -0.088 0.000 1.181 179 R CA 0.347 56.416 56.100 -0.051 0.000 0.836 179 R CB -2.566 27.722 30.300 -0.021 0.000 1.324 179 R HN 0.246 nan 8.270 nan 0.000 0.501 180 L N 0.028 121.200 121.223 -0.085 0.000 2.240 180 L HA 0.166 4.490 4.340 -0.028 0.000 0.211 180 L C 2.300 179.080 176.870 -0.150 0.000 1.106 180 L CA 2.166 56.938 54.840 -0.114 0.000 0.793 180 L CB -0.341 41.638 42.059 -0.134 0.000 0.927 180 L HN 0.321 nan 8.230 nan 0.000 0.446 181 A N 0.361 123.085 122.820 -0.160 0.000 1.877 181 A HA -0.084 4.220 4.320 -0.028 0.000 0.216 181 A C 0.021 177.355 177.584 -0.416 0.000 1.186 181 A CA 1.726 53.640 52.037 -0.206 0.000 0.620 181 A CB -1.933 16.984 19.000 -0.139 0.000 0.822 181 A HN 0.398 nan 8.150 nan 0.000 0.443 182 P HA -0.142 nan 4.420 nan 0.000 0.216 182 P C 1.313 178.169 177.300 -0.740 0.000 1.150 182 P CA 1.000 63.372 63.100 -1.214 0.000 0.837 182 P CB -0.109 30.908 31.700 -1.138 0.000 0.786 183 I N -1.679 118.658 120.570 -0.389 0.000 2.252 183 I HA -0.204 3.949 4.170 -0.028 0.000 0.245 183 I C 2.250 178.307 176.117 -0.101 0.000 1.102 183 I CA 1.164 62.327 61.300 -0.228 0.000 1.385 183 I CB -0.549 37.476 38.000 0.042 0.000 1.064 183 I HN -0.105 nan 8.210 nan 0.000 0.414 184 L N 0.336 121.526 121.223 -0.055 0.000 2.046 184 L HA -0.230 4.093 4.340 -0.028 0.000 0.208 184 L C 2.487 179.248 176.870 -0.183 0.000 1.077 184 L CA 1.555 56.405 54.840 0.017 0.000 0.747 184 L CB -0.410 41.633 42.059 -0.028 0.000 0.896 184 L HN 0.211 nan 8.230 nan 0.000 0.432 185 I N -0.468 119.919 120.570 -0.306 0.000 2.252 185 I HA -0.290 3.864 4.170 -0.028 0.000 0.245 185 I C 2.501 178.418 176.117 -0.333 0.000 1.102 185 I CA 1.334 62.434 61.300 -0.333 0.000 1.385 185 I CB -0.299 37.482 38.000 -0.364 0.000 1.064 185 I HN 0.174 nan 8.210 nan 0.000 0.414 186 K N 0.347 120.522 120.400 -0.374 0.000 2.057 186 K HA -0.247 4.056 4.320 -0.028 0.000 0.207 186 K C 2.092 178.474 176.600 -0.362 0.000 1.049 186 K CA 1.621 57.680 56.287 -0.381 0.000 0.931 186 K CB -0.140 31.957 32.500 -0.672 0.000 0.714 186 K HN 0.151 nan 8.250 nan 0.000 0.440 187 E N 1.080 121.056 120.200 -0.374 0.000 2.072 187 E HA -0.130 4.203 4.350 -0.028 0.000 0.191 187 E C 1.807 178.162 176.600 -0.407 0.000 0.985 187 E CA 0.841 56.987 56.400 -0.425 0.000 0.801 187 E CB -0.271 28.983 29.700 -0.744 0.000 0.750 187 E HN 0.035 nan 8.360 nan 0.000 0.452 188 V N 0.102 119.789 119.914 -0.377 0.000 2.515 188 V HA -0.218 3.885 4.120 -0.028 0.000 0.250 188 V C 1.923 177.741 176.094 -0.461 0.000 1.058 188 V CA 2.417 64.476 62.300 -0.402 0.000 1.064 188 V CB -0.622 30.975 31.823 -0.378 0.000 0.675 188 V HN 0.423 nan 8.190 nan 0.000 0.461 189 T N 0.058 114.359 114.554 -0.423 0.000 2.708 189 T HA -0.232 4.102 4.350 -0.028 0.000 0.266 189 T C 1.961 176.463 174.700 -0.331 0.000 1.037 189 T CA 1.977 63.824 62.100 -0.420 0.000 1.146 189 T CB -0.337 68.310 68.868 -0.369 0.000 0.865 189 T HN 0.496 nan 8.240 nan 0.000 0.435 190 R N 0.919 121.266 120.500 -0.255 0.000 2.083 190 R HA -0.065 4.258 4.340 -0.028 0.000 0.237 190 R C 2.547 178.717 176.300 -0.217 0.000 1.137 190 R CA 1.376 57.367 56.100 -0.181 0.000 0.951 190 R CB -0.086 30.134 30.300 -0.133 0.000 0.851 190 R HN 0.336 nan 8.270 nan 0.000 0.434 191 R N -0.271 120.077 120.500 -0.254 0.000 2.120 191 R HA -0.067 4.256 4.340 -0.028 0.000 0.234 191 R C 2.268 178.467 176.300 -0.169 0.000 1.123 191 R CA 1.345 57.344 56.100 -0.168 0.000 0.975 191 R CB -0.164 30.060 30.300 -0.126 0.000 0.866 191 R HN 0.130 nan 8.270 nan 0.000 0.446 192 V N 1.669 121.287 119.914 -0.493 0.000 2.379 192 V HA -0.194 3.909 4.120 -0.028 0.000 0.245 192 V C 1.609 177.440 176.094 -0.439 0.000 1.044 192 V CA 1.622 63.544 62.300 -0.631 0.000 1.036 192 V CB -0.457 30.780 31.823 -0.976 0.000 0.664 192 V HN 0.303 nan 8.190 nan 0.000 0.453 193 N N 0.239 118.616 118.700 -0.538 0.000 2.244 193 N HA -0.107 4.616 4.740 -0.028 0.000 0.183 193 N C 1.851 177.026 175.510 -0.557 0.000 1.016 193 N CA 0.779 53.306 53.050 -0.872 0.000 0.866 193 N CB -0.364 37.740 38.487 -0.637 0.000 0.980 193 N HN 0.279 nan 8.380 nan 0.000 0.430 194 R N 0.291 120.640 120.500 -0.252 0.000 2.241 194 R HA -0.009 4.314 4.340 -0.028 0.000 0.224 194 R C 1.432 177.692 176.300 -0.067 0.000 1.101 194 R CA 0.946 56.983 56.100 -0.104 0.000 0.995 194 R CB -1.092 29.177 30.300 -0.052 0.000 0.870 194 R HN 0.440 nan 8.270 nan 0.000 0.463 195 T N -2.405 112.111 114.554 -0.063 0.000 3.188 195 T HA 0.053 4.386 4.350 -0.028 0.000 0.250 195 T C 0.402 175.070 174.700 -0.053 0.000 1.077 195 T CA -0.067 62.026 62.100 -0.010 0.000 0.967 195 T CB -0.186 68.750 68.868 0.113 0.000 1.006 195 T HN 0.124 nan 8.240 nan 0.000 0.552 196 N N -0.230 118.367 118.700 -0.172 0.000 2.780 196 N HA -0.141 4.582 4.740 -0.028 0.000 0.248 196 N C -0.985 174.389 175.510 -0.228 0.000 1.102 196 N CA 0.563 53.573 53.050 -0.066 0.000 0.697 196 N CB -1.828 36.769 38.487 0.183 0.000 1.028 196 N HN 0.461 nan 8.380 nan 0.000 0.554 197 V N 0.138 119.686 119.914 -0.610 0.000 2.555 197 V HA 0.519 4.622 4.120 -0.028 0.000 0.302 197 V C 0.428 176.050 176.094 -0.787 0.000 1.038 197 V CA -0.365 61.680 62.300 -0.425 0.000 0.887 197 V CB 1.629 33.386 31.823 -0.110 0.000 0.991 197 V HN 0.369 nan 8.190 nan 0.000 0.434 198 W N 1.728 123.049 121.300 0.035 0.000 2.534 198 W HA 0.440 5.084 4.660 -0.027 0.000 0.339 198 W C 0.461 177.050 176.519 0.116 0.000 0.961 198 W CA -0.225 57.164 57.345 0.074 0.000 1.545 198 W CB 0.803 30.314 29.460 0.085 0.000 1.104 198 W HN 0.415 nan 8.180 nan 0.000 0.538 199 Q N 0.673 120.568 119.800 0.159 0.000 2.399 199 Q HA 0.830 5.153 4.340 -0.028 0.000 0.276 199 Q C -0.497 175.557 176.000 0.090 0.000 1.098 199 Q CA -0.558 55.328 55.803 0.138 0.000 0.827 199 Q CB 2.439 31.074 28.738 -0.172 0.000 1.386 199 Q HN -0.021 nan 8.270 nan 0.000 0.443 200 A N 0.256 123.217 122.820 0.234 0.000 2.566 200 A HA 0.857 5.161 4.320 -0.028 0.000 0.292 200 A C -1.637 176.212 177.584 0.442 0.000 1.112 200 A CA -0.660 51.509 52.037 0.220 0.000 0.707 200 A CB 1.747 20.831 19.000 0.139 0.000 1.302 200 A HN 0.479 nan 8.150 nan 0.000 0.409 201 V N 1.326 121.474 119.914 0.390 0.000 2.680 201 V HA 0.897 5.001 4.120 -0.028 0.000 0.309 201 V C -1.483 174.830 176.094 0.365 0.000 1.052 201 V CA -0.481 62.056 62.300 0.396 0.000 0.908 201 V CB 1.553 33.578 31.823 0.338 0.000 1.001 201 V HN 1.339 nan 8.190 nan 0.000 0.431 202 Y N 2.095 122.472 120.300 0.130 0.000 2.689 202 Y HA 0.879 5.414 4.550 -0.026 0.000 0.333 202 Y C -0.477 175.429 175.900 0.011 0.000 1.208 202 Y CA -0.513 57.616 58.100 0.048 0.000 1.055 202 Y CB 1.609 40.100 38.460 0.052 0.000 1.304 202 Y HN 0.693 nan 8.280 nan 0.000 0.455 203 T N -0.633 113.952 114.554 0.051 0.000 2.901 203 T HA 0.980 5.314 4.350 -0.028 0.000 0.293 203 T C -0.800 173.954 174.700 0.091 0.000 1.084 203 T CA -0.398 61.636 62.100 -0.111 0.000 1.008 203 T CB 1.830 70.431 68.868 -0.444 0.000 1.170 203 T HN 1.704 nan 8.240 nan 0.000 0.509 204 A N -0.223 122.676 122.820 0.132 0.000 2.612 204 A HA 0.810 5.114 4.320 -0.028 0.000 0.293 204 A C 0.773 178.433 177.584 0.127 0.000 1.075 204 A CA -0.428 51.687 52.037 0.130 0.000 0.680 204 A CB 0.830 19.913 19.000 0.138 0.000 1.279 204 A HN 1.341 nan 8.150 nan 0.000 0.411 205 G N -0.404 108.473 108.800 0.127 0.000 2.813 205 G HA2 0.394 4.337 3.960 -0.028 0.000 0.209 205 G HA3 0.394 4.337 3.960 -0.028 0.000 0.209 205 G C 0.606 175.598 174.900 0.152 0.000 1.150 205 G CA 1.184 46.388 45.100 0.173 0.000 0.785 205 G HN 1.744 nan 8.290 nan 0.000 0.535 206 V N -2.202 117.790 119.914 0.130 0.000 2.975 206 V HA 0.756 4.859 4.120 -0.028 0.000 0.318 206 V C -0.362 175.815 176.094 0.138 0.000 1.077 206 V CA -1.713 60.656 62.300 0.115 0.000 1.000 206 V CB 2.038 33.917 31.823 0.093 0.000 1.066 206 V HN -0.044 nan 8.190 nan 0.000 0.452 207 L N 2.892 124.185 121.223 0.116 0.000 2.265 207 L HA 0.655 4.978 4.340 -0.028 0.000 0.288 207 L C -0.538 176.382 176.870 0.084 0.000 1.058 207 L CA 0.298 55.215 54.840 0.127 0.000 0.809 207 L CB 0.132 42.239 42.059 0.081 0.000 1.179 207 L HN 0.734 nan 8.230 nan 0.000 0.429 208 L N 5.512 126.756 121.223 0.035 0.000 2.279 208 L HA 0.671 4.995 4.340 -0.028 0.000 0.262 208 L C -2.250 174.489 176.870 -0.218 0.000 1.019 208 L CA -2.131 52.542 54.840 -0.278 0.000 0.823 208 L CB 1.876 43.490 42.059 -0.743 0.000 1.358 208 L HN 0.435 nan 8.230 nan 0.000 0.432 209 P HA 0.242 nan 4.420 nan 0.000 0.282 209 P C -1.218 175.976 177.300 -0.176 0.000 1.274 209 P CA -0.085 62.880 63.100 -0.224 0.000 0.770 209 P CB 0.846 32.402 31.700 -0.241 0.000 0.867 210 T N 5.194 119.793 114.554 0.073 0.000 3.032 210 T HA 0.416 4.750 4.350 -0.028 0.000 0.312 210 T C -2.858 171.900 174.700 0.097 0.000 1.078 210 T CA -1.464 60.697 62.100 0.101 0.000 1.028 210 T CB 1.665 70.565 68.868 0.054 0.000 1.091 210 T HN 0.136 nan 8.240 nan 0.000 0.457 211 P HA 0.194 nan 4.420 nan 0.000 0.274 211 P C -0.035 177.128 177.300 -0.229 0.000 1.231 211 P CA -0.429 62.312 63.100 -0.597 0.000 0.790 211 P CB 0.473 31.717 31.700 -0.760 0.000 0.951 212 Y N 0.464 120.610 120.300 -0.256 0.000 2.500 212 Y HA 0.645 5.178 4.550 -0.028 0.000 0.270 212 Y C 0.316 176.172 175.900 -0.073 0.000 1.134 212 Y CA -0.392 57.672 58.100 -0.060 0.000 1.293 212 Y CB 0.015 38.517 38.460 0.070 0.000 1.063 212 Y HN 0.441 nan 8.280 nan 0.000 0.534 213 A N -0.024 122.486 122.820 -0.516 0.000 2.612 213 A HA 0.677 4.981 4.320 -0.028 0.000 0.293 213 A C -1.283 176.125 177.584 -0.294 0.000 1.075 213 A CA -0.263 51.590 52.037 -0.308 0.000 0.680 213 A CB 1.229 20.035 19.000 -0.324 0.000 1.279 213 A HN 0.176 nan 8.150 nan 0.000 0.411 214 S N -0.271 115.341 115.700 -0.147 0.000 2.572 214 S HA 0.754 5.207 4.470 -0.028 0.000 0.274 214 S C -0.370 174.230 174.600 0.000 0.000 1.150 214 S CA 0.252 58.405 58.200 -0.079 0.000 0.944 214 S CB 1.378 64.530 63.200 -0.081 0.000 1.071 214 S HN 2.128 nan 8.310 nan 0.000 0.479 215 G N 2.336 111.145 108.800 0.016 0.000 2.571 215 G HA2 0.540 4.484 3.960 -0.028 0.000 0.304 215 G HA3 0.540 4.484 3.960 -0.028 0.000 0.304 215 G C -1.228 173.616 174.900 -0.095 0.000 1.314 215 G CA -0.576 44.529 45.100 0.008 0.000 0.975 215 G HN 0.752 nan 8.290 nan 0.000 0.485 216 Q N 0.005 119.741 119.800 -0.107 0.000 2.354 216 Q HA 0.344 4.668 4.340 -0.028 0.000 0.244 216 Q C -0.812 175.043 176.000 -0.241 0.000 0.969 216 Q CA -0.440 55.096 55.803 -0.445 0.000 0.885 216 Q CB 0.668 29.156 28.738 -0.418 0.000 1.241 216 Q HN 0.542 nan 8.270 nan 0.000 0.461 217 Y N 1.557 121.743 120.300 -0.189 0.000 2.326 217 Y HA 0.257 4.790 4.550 -0.028 0.000 0.333 217 Y C -0.482 175.303 175.900 -0.191 0.000 1.240 217 Y CA 0.436 58.533 58.100 -0.006 0.000 1.365 217 Y CB 0.597 39.076 38.460 0.031 0.000 1.289 217 Y HN 0.452 nan 8.280 nan 0.000 0.548 218 F N 0.252 120.336 119.950 0.223 0.000 2.599 218 F HA 0.473 4.983 4.527 -0.028 0.000 0.311 218 F C -0.648 175.308 175.800 0.261 0.000 1.076 218 F CA -0.980 57.095 58.000 0.125 0.000 0.937 218 F CB 1.922 40.951 39.000 0.049 0.000 1.282 218 F HN 0.566 nan 8.300 nan 0.000 0.460 219 H N -0.423 118.918 119.070 0.451 0.000 2.895 219 H HA 0.738 5.278 4.556 -0.028 0.000 0.373 219 H C -1.423 173.930 175.328 0.042 0.000 1.174 219 H CA -1.239 54.951 56.048 0.236 0.000 1.144 219 H CB 1.781 31.600 29.762 0.096 0.000 1.793 219 H HN 0.429 nan 8.280 nan 0.000 0.551 220 R N 1.882 122.261 120.500 -0.201 0.000 2.502 220 R HA 0.321 4.644 4.340 -0.028 0.000 0.298 220 R C -1.160 174.893 176.300 -0.411 0.000 1.018 220 R CA -0.572 55.219 56.100 -0.515 0.000 0.899 220 R CB 1.756 31.242 30.300 -1.357 0.000 1.181 220 R HN 0.879 nan 8.270 nan 0.000 0.444 221 S N 4.597 119.954 115.700 -0.572 0.000 2.549 221 S HA 0.167 4.620 4.470 -0.028 0.000 0.286 221 S C 1.506 175.783 174.600 -0.539 0.000 1.314 221 S CA -0.137 57.663 58.200 -0.667 0.000 1.062 221 S CB 0.759 63.270 63.200 -1.148 0.000 0.865 221 S HN 0.557 nan 8.310 nan 0.000 0.498 222 L N 1.826 122.850 121.223 -0.330 0.000 2.500 222 L HA 0.305 4.628 4.340 -0.028 0.000 0.219 222 L C 0.920 177.723 176.870 -0.112 0.000 1.057 222 L CA 0.231 54.947 54.840 -0.207 0.000 0.854 222 L CB 0.046 42.055 42.059 -0.084 0.000 1.078 222 L HN 0.468 nan 8.230 nan 0.000 0.480 223 N N 0.341 118.979 118.700 -0.103 0.000 2.791 223 N HA 0.175 4.899 4.740 -0.028 0.000 0.265 223 N C -2.092 173.365 175.510 -0.089 0.000 1.580 223 N CA -1.662 51.368 53.050 -0.033 0.000 0.809 223 N CB 1.159 39.643 38.487 -0.006 0.000 1.178 223 N HN -0.120 nan 8.380 nan 0.000 0.499 224 P HA -0.135 nan 4.420 nan 0.000 0.220 224 P C 1.052 178.322 177.300 -0.049 0.000 1.148 224 P CA 0.955 63.993 63.100 -0.104 0.000 0.803 224 P CB 0.723 32.394 31.700 -0.049 0.000 0.782 225 E N 0.650 120.835 120.200 -0.024 0.000 2.077 225 E HA -0.204 4.129 4.350 -0.028 0.000 0.193 225 E C 2.247 178.837 176.600 -0.016 0.000 0.989 225 E CA 1.112 57.504 56.400 -0.012 0.000 0.800 225 E CB -0.192 29.507 29.700 -0.001 0.000 0.746 225 E HN 0.059 nan 8.360 nan 0.000 0.452 226 K N 0.398 120.781 120.400 -0.028 0.000 2.026 226 K HA -0.138 4.165 4.320 -0.028 0.000 0.208 226 K C 2.295 178.879 176.600 -0.027 0.000 1.048 226 K CA 1.150 57.418 56.287 -0.033 0.000 0.929 226 K CB -0.121 32.345 32.500 -0.055 0.000 0.713 226 K HN 0.188 nan 8.250 nan 0.000 0.439 227 L N 0.719 121.913 121.223 -0.049 0.000 2.042 227 L HA -0.207 4.117 4.340 -0.028 0.000 0.210 227 L C 2.403 179.305 176.870 0.053 0.000 1.076 227 L CA 1.004 55.839 54.840 -0.008 0.000 0.749 227 L CB -0.433 41.608 42.059 -0.030 0.000 0.893 227 L HN 0.058 nan 8.230 nan 0.000 0.432 228 V N -0.211 119.713 119.914 0.016 0.000 2.379 228 V HA -0.227 3.877 4.120 -0.028 0.000 0.245 228 V C 2.326 178.442 176.094 0.036 0.000 1.044 228 V CA 1.658 63.970 62.300 0.021 0.000 1.036 228 V CB -0.465 31.356 31.823 -0.004 0.000 0.664 228 V HN 0.457 nan 8.190 nan 0.000 0.453 229 E N 0.755 120.971 120.200 0.027 0.000 2.058 229 E HA -0.218 4.116 4.350 -0.028 0.000 0.194 229 E C 2.054 178.686 176.600 0.053 0.000 0.997 229 E CA 1.917 58.334 56.400 0.028 0.000 0.801 229 E CB -0.342 29.367 29.700 0.016 0.000 0.746 229 E HN 0.782 nan 8.360 nan 0.000 0.450 230 I N -1.538 119.082 120.570 0.084 0.000 3.444 230 I HA 0.084 4.237 4.170 -0.028 0.000 0.287 230 I C -0.016 176.257 176.117 0.260 0.000 1.302 230 I CA 0.183 61.577 61.300 0.156 0.000 1.368 230 I CB -0.056 38.059 38.000 0.192 0.000 1.048 230 I HN 0.027 nan 8.210 nan 0.000 0.487 231 R N -0.959 119.661 120.500 0.200 0.000 3.776 231 R HA -0.251 4.072 4.340 -0.028 0.000 0.312 231 R C 0.724 177.245 176.300 0.367 0.000 1.181 231 R CA 1.040 57.255 56.100 0.192 0.000 0.836 231 R CB -2.876 27.481 30.300 0.095 0.000 1.324 231 R HN 0.563 nan 8.270 nan 0.000 0.501 232 F N 0.576 120.649 119.950 0.204 0.000 2.234 232 F HA 0.092 4.602 4.527 -0.029 0.000 0.296 232 F C 0.859 176.589 175.800 -0.117 0.000 1.089 232 F CA 1.007 58.968 58.000 -0.065 0.000 1.343 232 F CB 0.517 39.233 39.000 -0.474 0.000 1.040 232 F HN -0.070 nan 8.300 nan 0.000 0.498 233 S N -0.819 114.890 115.700 0.014 0.000 2.600 233 S HA 0.695 5.148 4.470 -0.028 0.000 0.300 233 S C 0.014 174.587 174.600 -0.046 0.000 1.087 233 S CA -0.412 57.737 58.200 -0.085 0.000 0.965 233 S CB 1.439 64.620 63.200 -0.032 0.000 1.089 233 S HN 0.353 nan 8.310 nan 0.000 0.496 234 G N 0.141 108.903 108.800 -0.064 0.000 2.820 234 G HA2 0.707 4.650 3.960 -0.028 0.000 0.291 234 G HA3 0.707 4.650 3.960 -0.028 0.000 0.291 234 G C -1.032 173.840 174.900 -0.046 0.000 1.323 234 G CA -0.808 44.269 45.100 -0.038 0.000 1.055 234 G HN 0.650 nan 8.290 nan 0.000 0.520 235 I N 1.965 122.516 120.570 -0.033 0.000 2.297 235 I HA 0.215 4.369 4.170 -0.028 0.000 0.291 235 I C -1.905 174.214 176.117 0.003 0.000 1.033 235 I CA -1.505 59.763 61.300 -0.053 0.000 1.253 235 I CB 1.783 39.774 38.000 -0.016 0.000 1.396 235 I HN 0.174 nan 8.210 nan 0.000 0.476 236 P HA 0.043 nan 4.420 nan 0.000 0.268 236 P C 0.667 178.058 177.300 0.152 0.000 1.208 236 P CA -0.110 63.062 63.100 0.120 0.000 0.777 236 P CB 0.819 32.657 31.700 0.231 0.000 0.875 237 A N 2.641 125.512 122.820 0.086 0.000 1.915 237 A HA -0.322 3.982 4.320 -0.028 0.000 0.220 237 A C 1.937 179.533 177.584 0.019 0.000 1.198 237 A CA 1.977 54.040 52.037 0.043 0.000 0.647 237 A CB -1.267 17.745 19.000 0.019 0.000 0.825 237 A HN 0.704 nan 8.150 nan 0.000 0.456 238 Q N -2.415 117.399 119.800 0.023 0.000 2.369 238 Q HA -0.073 4.250 4.340 -0.028 0.000 0.206 238 Q C 1.521 177.362 176.000 -0.264 0.000 0.963 238 Q CA 1.057 56.786 55.803 -0.123 0.000 0.894 238 Q CB -0.141 28.520 28.738 -0.128 0.000 0.965 238 Q HN 0.895 nan 8.270 nan 0.000 0.475 239 Y N 0.107 120.339 120.300 -0.114 0.000 2.516 239 Y HA -0.085 4.448 4.550 -0.027 0.000 0.291 239 Y C 2.299 178.166 175.900 -0.055 0.000 1.131 239 Y CA 0.326 58.421 58.100 -0.009 0.000 1.281 239 Y CB 0.429 39.026 38.460 0.229 0.000 1.013 239 Y HN 0.065 nan 8.280 nan 0.000 0.554 240 Q N 0.922 120.762 119.800 0.065 0.000 2.291 240 Q HA -0.184 4.140 4.340 -0.028 0.000 0.206 240 Q C 1.993 177.972 176.000 -0.035 0.000 0.976 240 Q CA 1.333 57.159 55.803 0.037 0.000 0.875 240 Q CB -0.167 28.584 28.738 0.021 0.000 0.927 240 Q HN 0.642 nan 8.270 nan 0.000 0.450 241 K N -1.018 119.268 120.400 -0.190 0.000 2.296 241 K HA -0.017 4.286 4.320 -0.028 0.000 0.200 241 K C 0.195 176.694 176.600 -0.169 0.000 1.048 241 K CA 0.060 56.212 56.287 -0.224 0.000 0.966 241 K CB -0.030 32.268 32.500 -0.337 0.000 0.754 241 K HN -0.163 nan 8.250 nan 0.000 0.466 242 F N 2.457 122.420 119.950 0.021 0.000 2.444 242 F HA 0.046 4.557 4.527 -0.028 0.000 0.331 242 F C 2.022 177.838 175.800 0.026 0.000 1.167 242 F CA -0.669 57.342 58.000 0.018 0.000 1.262 242 F CB 0.509 39.529 39.000 0.033 0.000 1.196 242 F HN 0.021 nan 8.300 nan 0.000 0.583 243 Q N 1.029 120.976 119.800 0.244 0.000 2.119 243 Q HA -0.194 4.129 4.340 -0.028 0.000 0.201 243 Q C 0.016 176.086 176.000 0.118 0.000 0.972 243 Q CA 1.370 57.251 55.803 0.130 0.000 0.847 243 Q CB -0.032 28.759 28.738 0.088 0.000 0.903 243 Q HN 0.591 nan 8.270 nan 0.000 0.433 244 N N 0.183 118.965 118.700 0.135 0.000 2.804 244 N HA 0.218 4.942 4.740 -0.028 0.000 0.251 244 N C -2.345 173.257 175.510 0.154 0.000 1.250 244 N CA -1.811 51.300 53.050 0.103 0.000 0.820 244 N CB 1.491 40.007 38.487 0.048 0.000 1.156 244 N HN -0.078 nan 8.380 nan 0.000 0.512 245 P HA -0.106 nan 4.420 nan 0.000 0.215 245 P C 1.493 178.912 177.300 0.198 0.000 1.153 245 P CA 0.913 64.194 63.100 0.302 0.000 0.853 245 P CB 0.325 32.166 31.700 0.235 0.000 0.788 246 M N -0.260 119.399 119.600 0.099 0.000 2.229 246 M HA 0.026 4.490 4.480 -0.028 0.000 0.264 246 M C 1.865 178.191 176.300 0.043 0.000 1.063 246 M CA 1.555 56.884 55.300 0.048 0.000 1.114 246 M CB -1.241 31.377 32.600 0.030 0.000 1.387 246 M HN -0.154 nan 8.290 nan 0.000 0.420 247 A N -0.144 122.700 122.820 0.041 0.000 1.969 247 A HA -0.095 4.208 4.320 -0.028 0.000 0.218 247 A C 2.083 179.667 177.584 -0.001 0.000 1.169 247 A CA 1.612 53.656 52.037 0.011 0.000 0.635 247 A CB -0.584 18.414 19.000 -0.004 0.000 0.810 247 A HN 0.537 nan 8.150 nan 0.000 0.445 248 M N -1.238 118.371 119.600 0.015 0.000 2.200 248 M HA -0.032 4.431 4.480 -0.028 0.000 0.265 248 M C 2.118 178.521 176.300 0.170 0.000 1.066 248 M CA 1.065 56.358 55.300 -0.011 0.000 1.127 248 M CB -1.068 31.417 32.600 -0.192 0.000 1.379 248 M HN 0.453 nan 8.290 nan 0.000 0.420 249 L N 0.744 122.056 121.223 0.148 0.000 2.027 249 L HA -0.137 4.186 4.340 -0.028 0.000 0.206 249 L C 2.236 179.154 176.870 0.080 0.000 1.074 249 L CA 1.901 56.738 54.840 -0.004 0.000 0.745 249 L CB -0.549 41.398 42.059 -0.187 0.000 0.898 249 L HN 0.169 nan 8.230 nan 0.000 0.433 250 K N -0.900 119.533 120.400 0.055 0.000 2.063 250 K HA -0.230 4.073 4.320 -0.028 0.000 0.208 250 K C 2.253 178.866 176.600 0.020 0.000 1.048 250 K CA 1.681 57.997 56.287 0.049 0.000 0.928 250 K CB -0.282 32.231 32.500 0.022 0.000 0.713 250 K HN 0.202 nan 8.250 nan 0.000 0.442 251 R N 1.510 122.004 120.500 -0.009 0.000 2.094 251 R HA -0.193 4.131 4.340 -0.028 0.000 0.239 251 R C 2.162 178.413 176.300 -0.082 0.000 1.137 251 R CA 1.935 58.006 56.100 -0.048 0.000 0.943 251 R CB -0.341 29.915 30.300 -0.073 0.000 0.850 251 R HN 0.278 nan 8.270 nan 0.000 0.433 252 N N -0.798 117.831 118.700 -0.118 0.000 2.137 252 N HA -0.223 4.501 4.740 -0.028 0.000 0.190 252 N C 0.575 175.865 175.510 -0.367 0.000 1.017 252 N CA 1.394 54.270 53.050 -0.291 0.000 0.859 252 N CB 0.016 38.248 38.487 -0.426 0.000 1.002 252 N HN 0.332 nan 8.380 nan 0.000 0.428 253 Y N 0.628 120.893 120.300 -0.057 0.000 2.507 253 Y HA 0.259 4.793 4.550 -0.027 0.000 0.254 253 Y C 0.685 176.486 175.900 -0.166 0.000 1.171 253 Y CA -0.380 57.652 58.100 -0.114 0.000 1.238 253 Y CB -0.149 38.237 38.460 -0.124 0.000 1.148 253 Y HN 0.114 nan 8.280 nan 0.000 0.525 254 Q N 1.442 121.223 119.800 -0.032 0.000 2.361 254 Q HA 0.309 4.632 4.340 -0.028 0.000 0.276 254 Q C -1.161 174.767 176.000 -0.120 0.000 1.022 254 Q CA 0.287 56.036 55.803 -0.088 0.000 0.898 254 Q CB 0.527 29.229 28.738 -0.060 0.000 1.246 254 Q HN 0.367 nan 8.270 nan 0.000 0.410 255 L N 4.666 125.784 121.223 -0.174 0.000 2.354 255 L HA 0.566 4.890 4.340 -0.028 0.000 0.264 255 L C -2.108 174.719 176.870 -0.073 0.000 1.008 255 L CA -2.450 52.302 54.840 -0.146 0.000 0.819 255 L CB 1.978 43.897 42.059 -0.234 0.000 1.339 255 L HN 0.697 nan 8.230 nan 0.000 0.420 256 P HA 0.111 nan 4.420 nan 0.000 0.269 256 P C -0.112 177.204 177.300 0.026 0.000 1.217 256 P CA -0.266 62.828 63.100 -0.009 0.000 0.783 256 P CB 0.516 32.208 31.700 -0.012 0.000 0.898 257 N N -0.111 118.610 118.700 0.036 0.000 2.331 257 N HA 0.016 4.740 4.740 -0.028 0.000 0.180 257 N C 0.380 175.915 175.510 0.042 0.000 1.019 257 N CA 0.856 53.938 53.050 0.053 0.000 0.881 257 N CB -0.134 38.375 38.487 0.037 0.000 0.972 257 N HN 0.480 nan 8.380 nan 0.000 0.435 258 A N 0.349 123.185 122.820 0.027 0.000 2.539 258 A HA 0.657 4.960 4.320 -0.028 0.000 0.296 258 A C -2.726 174.867 177.584 0.014 0.000 1.073 258 A CA -1.199 50.852 52.037 0.023 0.000 0.700 258 A CB 1.360 20.375 19.000 0.026 0.000 1.296 258 A HN -0.155 nan 8.150 nan 0.000 0.405 259 P HA 0.402 nan 4.420 nan 0.000 0.274 259 P C -0.306 177.005 177.300 0.019 0.000 1.237 259 P CA -0.184 62.923 63.100 0.012 0.000 0.793 259 P CB 0.629 32.345 31.700 0.028 0.000 0.977 260 K N 0.063 120.472 120.400 0.014 0.000 2.399 260 K HA 0.189 4.492 4.320 -0.028 0.000 0.204 260 K C 0.010 176.623 176.600 0.021 0.000 1.023 260 K CA -0.031 56.266 56.287 0.016 0.000 1.127 260 K CB 0.091 32.597 32.500 0.009 0.000 0.856 260 K HN 0.356 nan 8.250 nan 0.000 0.514 261 N N 1.662 120.380 118.700 0.029 0.000 2.408 261 N HA 0.086 4.809 4.740 -0.028 0.000 0.257 261 N C -0.695 174.842 175.510 0.044 0.000 1.064 261 N CA 0.079 53.150 53.050 0.035 0.000 0.952 261 N CB 1.453 39.966 38.487 0.043 0.000 1.093 261 N HN -0.053 nan 8.380 nan 0.000 0.490 262 S N 0.558 116.279 115.700 0.036 0.000 2.549 262 S HA 0.260 4.713 4.470 -0.028 0.000 0.286 262 S C 1.362 175.989 174.600 0.045 0.000 1.314 262 S CA 0.568 58.790 58.200 0.037 0.000 1.062 262 S CB 0.618 63.836 63.200 0.030 0.000 0.865 262 S HN 0.856 nan 8.310 nan 0.000 0.498 263 G N 1.913 110.743 108.800 0.049 0.000 2.175 263 G HA2 -0.217 3.726 3.960 -0.028 0.000 0.244 263 G HA3 -0.217 3.726 3.960 -0.028 0.000 0.244 263 G C -0.147 174.794 174.900 0.068 0.000 0.982 263 G CA -0.006 45.125 45.100 0.052 0.000 0.641 263 G HN 0.647 nan 8.290 nan 0.000 0.527 264 L N 1.584 122.856 121.223 0.081 0.000 2.360 264 L HA 0.812 5.136 4.340 -0.028 0.000 0.276 264 L C 0.632 177.578 176.870 0.126 0.000 1.121 264 L CA -0.076 54.830 54.840 0.109 0.000 0.845 264 L CB 0.393 42.525 42.059 0.122 0.000 1.143 264 L HN 0.599 nan 8.230 nan 0.000 0.452 265 R N 2.458 123.051 120.500 0.155 0.000 2.733 265 R HA 0.505 4.829 4.340 -0.028 0.000 0.272 265 R C -1.169 175.245 176.300 0.191 0.000 1.029 265 R CA -0.966 55.238 56.100 0.174 0.000 0.888 265 R CB 0.811 31.166 30.300 0.091 0.000 1.251 265 R HN 0.504 nan 8.270 nan 0.000 0.464 266 E N 1.484 121.756 120.200 0.119 0.000 2.413 266 E HA -0.001 4.332 4.350 -0.028 0.000 0.263 266 E C -0.253 176.242 176.600 -0.175 0.000 1.015 266 E CA -0.069 56.209 56.400 -0.203 0.000 0.916 266 E CB 0.702 30.282 29.700 -0.199 0.000 0.947 266 E HN 0.369 nan 8.360 nan 0.000 0.440 267 M N 3.386 122.827 119.600 -0.266 0.000 2.245 267 M HA 0.021 4.484 4.480 -0.028 0.000 0.344 267 M C -0.255 175.957 176.300 -0.145 0.000 1.170 267 M CA 0.611 55.810 55.300 -0.169 0.000 1.135 267 M CB 0.248 32.737 32.600 -0.185 0.000 1.574 267 M HN 0.448 nan 8.290 nan 0.000 0.452 268 K N 4.108 124.448 120.400 -0.101 0.000 2.395 268 K HA 0.646 4.950 4.320 -0.028 0.000 0.245 268 K C -2.786 173.767 176.600 -0.078 0.000 1.017 268 K CA -1.628 54.607 56.287 -0.086 0.000 0.852 268 K CB 0.998 33.462 32.500 -0.061 0.000 1.311 268 K HN 0.200 nan 8.250 nan 0.000 0.452 269 P HA -0.221 nan 4.420 nan 0.000 0.216 269 P C 1.058 178.328 177.300 -0.050 0.000 1.150 269 P CA 1.703 64.767 63.100 -0.059 0.000 0.843 269 P CB 0.009 31.680 31.700 -0.049 0.000 0.787 270 S N -1.642 114.033 115.700 -0.042 0.000 2.507 270 S HA -0.116 4.337 4.470 -0.028 0.000 0.235 270 S C 1.383 175.961 174.600 -0.037 0.000 0.988 270 S CA 1.032 59.212 58.200 -0.033 0.000 0.944 270 S CB -0.930 62.255 63.200 -0.024 0.000 0.762 270 S HN 0.116 nan 8.310 nan 0.000 0.526 271 D N 1.159 121.528 120.400 -0.051 0.000 2.349 271 D HA 0.147 4.770 4.640 -0.028 0.000 0.215 271 D C 1.832 178.085 176.300 -0.078 0.000 1.016 271 D CA 0.169 54.135 54.000 -0.057 0.000 0.870 271 D CB 0.038 40.795 40.800 -0.071 0.000 0.917 271 D HN 0.291 nan 8.370 nan 0.000 0.524 272 V N 1.928 121.796 119.914 -0.077 0.000 2.282 272 V HA -0.222 3.882 4.120 -0.028 0.000 0.249 272 V C -0.532 175.519 176.094 -0.071 0.000 1.057 272 V CA 1.933 64.180 62.300 -0.087 0.000 1.032 272 V CB -1.369 30.414 31.823 -0.067 0.000 0.645 272 V HN 0.173 nan 8.190 nan 0.000 0.447 273 P HA -0.160 nan 4.420 nan 0.000 0.216 273 P C 1.769 179.056 177.300 -0.022 0.000 1.150 273 P CA 1.400 64.485 63.100 -0.025 0.000 0.837 273 P CB -0.037 31.655 31.700 -0.013 0.000 0.786 274 Q N -0.919 118.864 119.800 -0.027 0.000 2.123 274 Q HA -0.064 4.260 4.340 -0.028 0.000 0.199 274 Q C 2.108 178.089 176.000 -0.031 0.000 0.966 274 Q CA 1.040 56.836 55.803 -0.011 0.000 0.845 274 Q CB -0.637 28.101 28.738 -0.001 0.000 0.907 274 Q HN 0.095 nan 8.270 nan 0.000 0.439 275 V N 1.187 121.037 119.914 -0.108 0.000 2.343 275 V HA -0.298 3.806 4.120 -0.028 0.000 0.247 275 V C 2.377 178.360 176.094 -0.184 0.000 1.051 275 V CA 2.007 64.152 62.300 -0.259 0.000 1.036 275 V CB -0.602 30.935 31.823 -0.476 0.000 0.654 275 V HN 0.336 nan 8.190 nan 0.000 0.451 276 R N 0.008 120.443 120.500 -0.108 0.000 2.083 276 R HA -0.218 4.105 4.340 -0.028 0.000 0.237 276 R C 2.545 178.865 176.300 0.033 0.000 1.137 276 R CA 2.108 58.193 56.100 -0.025 0.000 0.951 276 R CB -0.301 30.000 30.300 0.002 0.000 0.851 276 R HN 0.407 nan 8.270 nan 0.000 0.434 277 R N 0.894 121.414 120.500 0.033 0.000 2.075 277 R HA -0.108 4.216 4.340 -0.028 0.000 0.232 277 R C 2.471 178.833 176.300 0.103 0.000 1.126 277 R CA 1.878 58.016 56.100 0.062 0.000 0.963 277 R CB -0.383 29.947 30.300 0.050 0.000 0.858 277 R HN 0.496 nan 8.270 nan 0.000 0.435 278 I N -1.182 119.459 120.570 0.119 0.000 2.439 278 I HA -0.143 4.010 4.170 -0.028 0.000 0.251 278 I C 2.077 178.365 176.117 0.285 0.000 1.139 278 I CA 0.901 62.316 61.300 0.192 0.000 1.438 278 I CB -0.332 37.794 38.000 0.210 0.000 1.085 278 I HN 0.126 nan 8.210 nan 0.000 0.427 279 L N 0.909 122.305 121.223 0.287 0.000 2.027 279 L HA -0.079 4.245 4.340 -0.028 0.000 0.206 279 L C 2.442 179.476 176.870 0.274 0.000 1.074 279 L CA 1.869 56.941 54.840 0.388 0.000 0.745 279 L CB -0.564 41.688 42.059 0.321 0.000 0.898 279 L HN 0.180 nan 8.230 nan 0.000 0.433 280 M N -0.476 119.227 119.600 0.171 0.000 2.175 280 M HA -0.144 4.320 4.480 -0.028 0.000 0.264 280 M C 2.000 178.381 176.300 0.135 0.000 1.063 280 M CA 1.153 56.520 55.300 0.113 0.000 1.119 280 M CB -1.528 31.117 32.600 0.073 0.000 1.377 280 M HN 0.339 nan 8.290 nan 0.000 0.415 281 N N -0.178 118.621 118.700 0.165 0.000 2.166 281 N HA -0.194 4.529 4.740 -0.028 0.000 0.186 281 N C 1.640 177.295 175.510 0.242 0.000 1.019 281 N CA 1.152 54.303 53.050 0.169 0.000 0.856 281 N CB -0.548 38.036 38.487 0.162 0.000 0.993 281 N HN 0.388 nan 8.380 nan 0.000 0.426 282 Y N 1.410 121.812 120.300 0.169 0.000 2.184 282 Y HA 0.067 4.600 4.550 -0.028 0.000 0.290 282 Y C 2.047 178.136 175.900 0.315 0.000 1.129 282 Y CA 1.085 59.322 58.100 0.228 0.000 1.144 282 Y CB -0.501 38.110 38.460 0.253 0.000 0.995 282 Y HN -0.049 nan 8.280 nan 0.000 0.513 283 L N -0.080 121.212 121.223 0.115 0.000 2.275 283 L HA -0.161 4.163 4.340 -0.028 0.000 0.215 283 L C 1.638 178.602 176.870 0.157 0.000 1.119 283 L CA 1.139 56.008 54.840 0.047 0.000 0.790 283 L CB -0.576 41.455 42.059 -0.047 0.000 0.919 283 L HN 0.117 nan 8.230 nan 0.000 0.443 284 D N 0.375 120.834 120.400 0.098 0.000 2.311 284 D HA -0.134 4.489 4.640 -0.028 0.000 0.212 284 D C 1.390 177.710 176.300 0.033 0.000 0.972 284 D CA 0.819 54.858 54.000 0.064 0.000 0.887 284 D CB -0.128 40.705 40.800 0.054 0.000 0.915 284 D HN 0.357 nan 8.370 nan 0.000 0.497 285 N N -0.224 118.461 118.700 -0.026 0.000 2.314 285 N HA 0.011 4.734 4.740 -0.028 0.000 0.200 285 N C -0.267 174.978 175.510 -0.443 0.000 1.135 285 N CA 0.086 53.005 53.050 -0.218 0.000 0.835 285 N CB 0.309 38.641 38.487 -0.258 0.000 0.989 285 N HN 0.140 nan 8.380 nan 0.000 0.478 286 F N 0.299 120.202 119.950 -0.079 0.000 2.507 286 F HA 0.290 4.801 4.527 -0.027 0.000 0.327 286 F C 1.532 177.331 175.800 -0.001 0.000 1.068 286 F CA -1.056 56.912 58.000 -0.054 0.000 0.965 286 F CB 1.353 40.288 39.000 -0.109 0.000 1.192 286 F HN -0.243 nan 8.300 nan 0.000 0.476 287 D N 0.617 121.146 120.400 0.216 0.000 2.117 287 D HA -0.057 4.566 4.640 -0.028 0.000 0.197 287 D C 0.203 176.619 176.300 0.194 0.000 0.987 287 D CA 1.555 55.683 54.000 0.214 0.000 0.829 287 D CB 0.164 41.137 40.800 0.287 0.000 0.961 287 D HN 0.017 nan 8.370 nan 0.000 0.460 288 V N -0.339 119.667 119.914 0.154 0.000 2.487 288 V HA 0.736 4.839 4.120 -0.028 0.000 0.298 288 V C 0.436 176.542 176.094 0.020 0.000 1.028 288 V CA -0.429 61.909 62.300 0.063 0.000 0.860 288 V CB 1.752 33.587 31.823 0.019 0.000 0.991 288 V HN 0.233 nan 8.190 nan 0.000 0.427 289 G N 5.477 114.265 108.800 -0.020 0.000 2.547 289 G HA2 0.643 4.586 3.960 -0.028 0.000 0.291 289 G HA3 0.643 4.586 3.960 -0.028 0.000 0.291 289 G C -3.527 171.274 174.900 -0.165 0.000 1.471 289 G CA -0.836 44.214 45.100 -0.083 0.000 0.798 289 G HN 0.460 nan 8.290 nan 0.000 0.504 290 P HA 0.522 nan 4.420 nan 0.000 0.281 290 P C -0.594 176.324 177.300 -0.637 0.000 1.249 290 P CA -0.463 62.322 63.100 -0.523 0.000 0.810 290 P CB 2.150 33.308 31.700 -0.904 0.000 1.008 291 V N 3.099 122.693 119.914 -0.534 0.000 2.417 291 V HA 0.376 4.479 4.120 -0.028 0.000 0.291 291 V C -0.295 175.587 176.094 -0.354 0.000 1.024 291 V CA -0.262 61.812 62.300 -0.377 0.000 0.861 291 V CB 0.557 32.264 31.823 -0.194 0.000 0.985 291 V HN 0.345 nan 8.190 nan 0.000 0.436 292 F N 2.520 122.447 119.950 -0.038 0.000 2.482 292 F HA 0.567 5.077 4.527 -0.028 0.000 0.331 292 F C 0.810 176.613 175.800 0.005 0.000 1.115 292 F CA -0.741 57.254 58.000 -0.009 0.000 0.955 292 F CB 2.044 41.019 39.000 -0.042 0.000 1.136 292 F HN 0.566 nan 8.300 nan 0.000 0.452 293 S N 0.909 116.750 115.700 0.234 0.000 2.617 293 S HA 0.130 4.583 4.470 -0.028 0.000 0.259 293 S C 0.783 175.442 174.600 0.098 0.000 1.301 293 S CA -0.573 57.704 58.200 0.130 0.000 0.984 293 S CB 0.788 64.049 63.200 0.102 0.000 0.954 293 S HN 0.573 nan 8.310 nan 0.000 0.572 294 D N 1.180 121.610 120.400 0.050 0.000 2.123 294 D HA -0.061 4.563 4.640 -0.028 0.000 0.196 294 D C 2.209 178.516 176.300 0.012 0.000 0.992 294 D CA 1.818 55.829 54.000 0.019 0.000 0.833 294 D CB -0.913 39.890 40.800 0.005 0.000 0.954 294 D HN 0.702 nan 8.370 nan 0.000 0.455 295 A N 0.861 123.693 122.820 0.020 0.000 1.933 295 A HA -0.210 4.094 4.320 -0.028 0.000 0.218 295 A C 2.068 179.660 177.584 0.013 0.000 1.175 295 A CA 1.503 53.546 52.037 0.009 0.000 0.628 295 A CB -0.469 18.530 19.000 -0.001 0.000 0.814 295 A HN 0.226 nan 8.150 nan 0.000 0.444 296 E N -0.374 119.852 120.200 0.044 0.000 2.107 296 E HA -0.112 4.222 4.350 -0.028 0.000 0.191 296 E C 1.842 178.424 176.600 -0.030 0.000 0.982 296 E CA 0.851 57.286 56.400 0.057 0.000 0.809 296 E CB -0.169 29.686 29.700 0.259 0.000 0.756 296 E HN 0.516 nan 8.360 nan 0.000 0.459 297 I N 0.943 121.472 120.570 -0.068 0.000 2.163 297 I HA -0.269 3.884 4.170 -0.028 0.000 0.243 297 I C 2.572 178.647 176.117 -0.070 0.000 1.085 297 I CA 1.202 62.419 61.300 -0.139 0.000 1.347 297 I CB -1.240 36.692 38.000 -0.114 0.000 1.044 297 I HN 0.093 nan 8.210 nan 0.000 0.408 298 S N -0.306 115.371 115.700 -0.039 0.000 2.356 298 S HA -0.281 4.172 4.470 -0.028 0.000 0.223 298 S C 2.188 176.782 174.600 -0.010 0.000 1.032 298 S CA 1.902 60.084 58.200 -0.031 0.000 1.005 298 S CB -0.407 62.781 63.200 -0.022 0.000 0.867 298 S HN 0.597 nan 8.310 nan 0.000 0.449 299 H N -0.743 118.268 119.070 -0.098 0.000 2.293 299 H HA -0.075 4.464 4.556 -0.028 0.000 0.300 299 H C 1.663 177.018 175.328 0.045 0.000 1.082 299 H CA 2.458 58.425 56.048 -0.135 0.000 1.308 299 H CB -0.462 29.073 29.762 -0.378 0.000 1.375 299 H HN 0.530 nan 8.280 nan 0.000 0.495 300 Y N -0.718 119.650 120.300 0.113 0.000 2.457 300 Y HA 0.072 4.605 4.550 -0.028 0.000 0.292 300 Y C 1.984 178.124 175.900 0.400 0.000 1.125 300 Y CA 0.723 58.983 58.100 0.266 0.000 1.254 300 Y CB 0.322 38.794 38.460 0.020 0.000 1.012 300 Y HN 0.220 nan 8.280 nan 0.000 0.555 301 L N -1.517 119.870 121.223 0.273 0.000 2.717 301 L HA 0.189 4.513 4.340 -0.028 0.000 0.239 301 L C 0.191 177.070 176.870 0.015 0.000 1.086 301 L CA -0.030 54.925 54.840 0.192 0.000 0.897 301 L CB 0.291 42.381 42.059 0.053 0.000 1.214 301 L HN -0.074 nan 8.230 nan 0.000 0.508 302 L N 1.877 123.068 121.223 -0.052 0.000 2.456 302 L HA 0.119 4.442 4.340 -0.028 0.000 0.272 302 L C -1.938 174.804 176.870 -0.214 0.000 1.189 302 L CA -1.623 53.138 54.840 -0.132 0.000 0.846 302 L CB 0.152 42.139 42.059 -0.121 0.000 1.111 302 L HN -0.237 nan 8.230 nan 0.000 0.475 303 P HA 0.050 nan 4.420 nan 0.000 0.265 303 P C -1.024 176.044 177.300 -0.387 0.000 1.187 303 P CA 0.199 63.068 63.100 -0.385 0.000 0.766 303 P CB 0.414 31.899 31.700 -0.358 0.000 0.820 304 R N 2.271 122.456 120.500 -0.526 0.000 2.512 304 R HA 0.189 4.513 4.340 -0.028 0.000 0.291 304 R C -1.185 174.817 176.300 -0.496 0.000 1.097 304 R CA -0.646 55.179 56.100 -0.458 0.000 0.940 304 R CB 0.810 30.790 30.300 -0.533 0.000 1.198 304 R HN 0.335 nan 8.270 nan 0.000 0.429 305 D N 2.829 123.036 120.400 -0.322 0.000 2.531 305 D HA 0.121 4.744 4.640 -0.028 0.000 0.239 305 D C 1.317 177.533 176.300 -0.139 0.000 1.144 305 D CA 2.123 55.992 54.000 -0.219 0.000 0.869 305 D CB 1.011 41.752 40.800 -0.098 0.000 1.160 305 D HN 0.862 nan 8.370 nan 0.000 0.484 306 G N 0.783 109.583 108.800 0.001 0.000 2.199 306 G HA2 -0.296 3.648 3.960 -0.028 0.000 0.254 306 G HA3 -0.296 3.648 3.960 -0.028 0.000 0.254 306 G C 0.804 175.849 174.900 0.242 0.000 0.982 306 G CA 0.393 45.608 45.100 0.191 0.000 0.632 306 G HN 0.470 nan 8.290 nan 0.000 0.529 307 V N -0.911 118.986 119.914 -0.028 0.000 3.278 307 V HA 0.429 4.533 4.120 -0.028 0.000 0.215 307 V C 0.869 176.832 176.094 -0.219 0.000 1.287 307 V CA 1.171 63.421 62.300 -0.084 0.000 1.302 307 V CB 0.863 32.413 31.823 -0.454 0.000 1.228 307 V HN 0.689 nan 8.190 nan 0.000 0.523 308 V N -0.420 119.084 119.914 -0.684 0.000 2.735 308 V HA 0.684 4.788 4.120 -0.028 0.000 0.310 308 V C -1.376 174.222 176.094 -0.826 0.000 1.061 308 V CA -0.623 61.358 62.300 -0.532 0.000 0.913 308 V CB 1.852 33.368 31.823 -0.511 0.000 1.005 308 V HN 0.248 nan 8.190 nan 0.000 0.428 309 F N 0.655 120.348 119.950 -0.428 0.000 2.536 309 F HA 0.756 5.266 4.527 -0.028 0.000 0.322 309 F C 0.216 175.748 175.800 -0.446 0.000 1.144 309 F CA -0.367 57.298 58.000 -0.558 0.000 0.924 309 F CB 2.662 41.002 39.000 -1.100 0.000 1.181 309 F HN 0.475 nan 8.300 nan 0.000 0.438 310 T N 2.386 116.673 114.554 -0.446 0.000 2.971 310 T HA 0.542 4.875 4.350 -0.028 0.000 0.304 310 T C -1.590 172.640 174.700 -0.783 0.000 1.038 310 T CA -0.868 61.059 62.100 -0.288 0.000 1.007 310 T CB 1.157 69.982 68.868 -0.072 0.000 1.055 310 T HN 0.295 nan 8.240 nan 0.000 0.451 311 Y N 0.926 121.042 120.300 -0.306 0.000 2.477 311 Y HA 0.662 5.195 4.550 -0.028 0.000 0.347 311 Y C 0.052 175.783 175.900 -0.282 0.000 0.981 311 Y CA -1.170 56.697 58.100 -0.389 0.000 1.033 311 Y CB 1.847 39.866 38.460 -0.735 0.000 1.245 311 Y HN 0.565 nan 8.280 nan 0.000 0.455 312 V N -0.301 119.615 119.914 0.004 0.000 2.815 312 V HA 0.797 4.900 4.120 -0.028 0.000 0.314 312 V C -0.941 175.202 176.094 0.082 0.000 1.064 312 V CA -1.067 61.279 62.300 0.077 0.000 0.952 312 V CB 1.645 33.503 31.823 0.058 0.000 1.020 312 V HN 0.480 nan 8.190 nan 0.000 0.439 313 V N 3.439 123.416 119.914 0.105 0.000 2.350 313 V HA 0.566 4.669 4.120 -0.028 0.000 0.276 313 V C -0.012 176.128 176.094 0.077 0.000 1.028 313 V CA -0.050 62.305 62.300 0.091 0.000 0.860 313 V CB 0.886 32.765 31.823 0.095 0.000 0.990 313 V HN 1.055 nan 8.190 nan 0.000 0.453 314 E N 5.396 125.633 120.200 0.061 0.000 2.275 314 E HA 0.454 4.787 4.350 -0.028 0.000 0.270 314 E C -1.675 174.949 176.600 0.041 0.000 0.882 314 E CA -0.563 55.866 56.400 0.048 0.000 0.758 314 E CB 2.141 31.864 29.700 0.038 0.000 1.195 314 E HN 0.698 nan 8.360 nan 0.000 0.419 315 N N 2.875 121.597 118.700 0.036 0.000 2.277 315 N HA 0.192 4.916 4.740 -0.028 0.000 0.286 315 N C -1.087 174.438 175.510 0.026 0.000 1.140 315 N CA -0.369 52.699 53.050 0.030 0.000 0.799 315 N CB 1.506 40.011 38.487 0.030 0.000 1.596 315 N HN 0.542 nan 8.380 nan 0.000 0.473 316 D N 1.064 121.477 120.400 0.022 0.000 2.911 316 D HA -0.187 4.436 4.640 -0.028 0.000 0.227 316 D C -0.262 176.049 176.300 0.018 0.000 1.164 316 D CA 0.824 54.836 54.000 0.019 0.000 0.782 316 D CB -0.403 40.409 40.800 0.019 0.000 1.094 316 D HN 0.644 nan 8.370 nan 0.000 0.425 317 K N -2.313 118.098 120.400 0.018 0.000 3.446 317 K HA -0.245 4.058 4.320 -0.028 0.000 0.312 317 K C 0.346 176.957 176.600 0.018 0.000 1.329 317 K CA 1.249 57.546 56.287 0.016 0.000 0.935 317 K CB -1.789 30.718 32.500 0.012 0.000 1.281 317 K HN 0.604 nan 8.250 nan 0.000 0.457 318 K N 1.240 121.655 120.400 0.024 0.000 2.339 318 K HA 0.370 4.674 4.320 -0.028 0.000 0.264 318 K C -0.329 176.294 176.600 0.038 0.000 0.986 318 K CA -0.565 55.740 56.287 0.029 0.000 0.866 318 K CB 1.431 33.950 32.500 0.031 0.000 1.103 318 K HN -0.083 nan 8.250 nan 0.000 0.441 319 V N 4.633 124.571 119.914 0.041 0.000 2.455 319 V HA 0.054 4.157 4.120 -0.028 0.000 0.273 319 V C 1.133 177.274 176.094 0.078 0.000 1.045 319 V CA 0.117 62.452 62.300 0.058 0.000 0.976 319 V CB 0.841 32.693 31.823 0.049 0.000 0.993 319 V HN 1.059 nan 8.190 nan 0.000 0.475 320 T N 0.024 114.631 114.554 0.088 0.000 2.990 320 T HA 0.292 4.625 4.350 -0.028 0.000 0.250 320 T C 0.088 174.859 174.700 0.118 0.000 1.041 320 T CA -0.084 62.070 62.100 0.090 0.000 1.010 320 T CB 0.210 69.117 68.868 0.065 0.000 1.003 320 T HN 0.649 nan 8.240 nan 0.000 0.499 321 D N 0.102 120.594 120.400 0.152 0.000 2.599 321 D HA 0.644 5.267 4.640 -0.028 0.000 0.252 321 D C -1.441 175.032 176.300 0.287 0.000 1.232 321 D CA -0.850 53.258 54.000 0.180 0.000 0.819 321 D CB 1.999 42.868 40.800 0.115 0.000 1.401 321 D HN 0.336 nan 8.370 nan 0.000 0.429 322 F N -0.292 119.738 119.950 0.133 0.000 2.693 322 F HA 0.784 5.294 4.527 -0.028 0.000 0.309 322 F C -2.232 173.726 175.800 0.262 0.000 1.129 322 F CA -1.285 56.773 58.000 0.096 0.000 0.948 322 F CB 1.119 40.153 39.000 0.058 0.000 1.315 322 F HN 0.310 nan 8.300 nan 0.000 0.447 323 F N 0.259 120.235 119.950 0.043 0.000 2.626 323 F HA 0.877 5.387 4.527 -0.028 0.000 0.311 323 F C -1.088 174.946 175.800 0.390 0.000 1.088 323 F CA -1.246 56.756 58.000 0.003 0.000 0.949 323 F CB 1.514 40.557 39.000 0.072 0.000 1.322 323 F HN 0.744 nan 8.300 nan 0.000 0.461 324 S N 1.538 117.668 115.700 0.716 0.000 2.549 324 S HA 0.878 5.331 4.470 -0.028 0.000 0.280 324 S C -1.508 173.575 174.600 0.806 0.000 1.109 324 S CA -0.638 57.987 58.200 0.708 0.000 0.905 324 S CB 1.128 64.773 63.200 0.742 0.000 1.081 324 S HN 0.937 nan 8.310 nan 0.000 0.477 325 F N 1.727 122.013 119.950 0.561 0.000 2.613 325 F HA 0.823 5.333 4.527 -0.028 0.000 0.310 325 F C -1.104 174.927 175.800 0.385 0.000 1.085 325 F CA -1.351 56.862 58.000 0.355 0.000 0.945 325 F CB 0.642 39.697 39.000 0.092 0.000 1.298 325 F HN 0.621 nan 8.300 nan 0.000 0.455 326 Y N -0.104 120.484 120.300 0.481 0.000 2.528 326 Y HA 0.766 5.300 4.550 -0.028 0.000 0.335 326 Y C -0.715 175.543 175.900 0.597 0.000 1.093 326 Y CA -1.786 56.553 58.100 0.399 0.000 1.134 326 Y CB 1.214 39.832 38.460 0.263 0.000 1.253 326 Y HN 0.938 nan 8.280 nan 0.000 0.478 327 R N 2.546 123.525 120.500 0.799 0.000 2.393 327 R HA 0.693 5.017 4.340 -0.028 0.000 0.310 327 R C -1.859 174.805 176.300 0.607 0.000 0.968 327 R CA -0.555 55.999 56.100 0.756 0.000 0.867 327 R CB 0.748 31.558 30.300 0.851 0.000 1.124 327 R HN 0.950 nan 8.270 nan 0.000 0.450 328 I N 7.153 128.003 120.570 0.466 0.000 2.448 328 I HA 0.355 4.508 4.170 -0.028 0.000 0.281 328 I C -2.218 174.017 176.117 0.197 0.000 1.027 328 I CA -2.377 59.004 61.300 0.135 0.000 1.111 328 I CB 2.114 40.035 38.000 -0.132 0.000 1.236 328 I HN 0.508 nan 8.210 nan 0.000 0.452 329 P HA 0.313 nan 4.420 nan 0.000 0.279 329 P C -0.796 176.539 177.300 0.059 0.000 1.252 329 P CA -0.444 62.694 63.100 0.064 0.000 0.811 329 P CB 1.483 33.208 31.700 0.041 0.000 1.035 330 S N 0.093 115.801 115.700 0.013 0.000 2.521 330 S HA 0.394 4.847 4.470 -0.028 0.000 0.295 330 S C -0.399 174.229 174.600 0.047 0.000 1.098 330 S CA -0.434 57.772 58.200 0.011 0.000 0.999 330 S CB 0.928 64.081 63.200 -0.079 0.000 1.034 330 S HN 0.351 nan 8.310 nan 0.000 0.483 331 T N 2.495 117.089 114.554 0.065 0.000 2.888 331 T HA 0.220 4.553 4.350 -0.028 0.000 0.301 331 T C 0.079 174.844 174.700 0.109 0.000 1.001 331 T CA -0.167 61.973 62.100 0.067 0.000 1.147 331 T CB 0.264 69.162 68.868 0.048 0.000 0.931 331 T HN 0.345 nan 8.240 nan 0.000 0.541 332 V N 5.676 125.648 119.914 0.097 0.000 2.406 332 V HA 0.296 4.399 4.120 -0.028 0.000 0.272 332 V C 0.760 176.823 176.094 -0.052 0.000 1.043 332 V CA -0.609 61.737 62.300 0.076 0.000 0.915 332 V CB 0.513 32.414 31.823 0.129 0.000 0.988 332 V HN 0.747 nan 8.190 nan 0.000 0.466 341 L N 6.985 128.149 121.223 -0.099 0.000 2.261 341 L HA 0.516 4.839 4.340 -0.028 0.000 0.289 341 L C -0.602 176.142 176.870 -0.209 0.000 1.059 341 L CA 0.282 54.978 54.840 -0.240 0.000 0.816 341 L CB 0.234 42.042 42.059 -0.418 0.000 1.191 341 L HN 0.427 nan 8.230 nan 0.000 0.431 342 N N 5.130 123.697 118.700 -0.222 0.000 2.439 342 N HA 0.481 5.204 4.740 -0.028 0.000 0.249 342 N C -0.729 174.760 175.510 -0.035 0.000 1.003 342 N CA -0.138 52.798 53.050 -0.190 0.000 0.942 342 N CB 1.704 39.910 38.487 -0.468 0.000 1.115 342 N HN 0.749 nan 8.380 nan 0.000 0.505 343 A N 1.627 124.519 122.820 0.121 0.000 2.317 343 A HA 0.748 5.051 4.320 -0.028 0.000 0.327 343 A C -0.229 177.539 177.584 0.307 0.000 1.178 343 A CA -0.705 51.401 52.037 0.115 0.000 0.817 343 A CB 0.889 19.911 19.000 0.037 0.000 1.189 343 A HN 0.610 nan 8.150 nan 0.000 0.489 344 A N 1.759 124.578 122.820 -0.002 0.000 2.305 344 A HA 0.690 4.994 4.320 -0.028 0.000 0.322 344 A C -1.223 176.185 177.584 -0.295 0.000 1.187 344 A CA -0.301 51.597 52.037 -0.232 0.000 0.825 344 A CB 0.299 18.777 19.000 -0.870 0.000 1.164 344 A HN 0.747 nan 8.150 nan 0.000 0.498 345 Y N 1.594 121.763 120.300 -0.218 0.000 2.328 345 Y HA 0.376 4.910 4.550 -0.027 0.000 0.336 345 Y C 0.339 176.144 175.900 -0.159 0.000 0.960 345 Y CA -0.571 57.347 58.100 -0.303 0.000 1.134 345 Y CB 1.897 39.834 38.460 -0.871 0.000 1.166 345 Y HN 0.438 nan 8.280 nan 0.000 0.464 346 V N 4.644 124.653 119.914 0.159 0.000 2.599 346 V HA -0.069 4.035 4.120 -0.028 0.000 0.300 346 V C 0.593 176.936 176.094 0.417 0.000 1.034 346 V CA 0.505 62.988 62.300 0.304 0.000 1.115 346 V CB 0.015 32.016 31.823 0.297 0.000 0.934 346 V HN 0.925 nan 8.190 nan 0.000 0.485 347 H N 3.562 122.860 119.070 0.379 0.000 3.664 347 H HA 0.392 4.931 4.556 -0.027 0.000 0.191 347 H C -0.631 174.762 175.328 0.108 0.000 1.583 347 H CA -0.823 55.426 56.048 0.334 0.000 1.543 347 H CB 0.671 30.785 29.762 0.586 0.000 0.687 347 H HN 0.466 nan 8.280 nan 0.000 0.729 348 Y N -0.108 120.282 120.300 0.150 0.000 2.316 348 Y HA 0.215 4.748 4.550 -0.028 0.000 0.324 348 Y C -0.619 175.308 175.900 0.045 0.000 1.267 348 Y CA -0.178 57.946 58.100 0.040 0.000 1.311 348 Y CB 0.743 39.269 38.460 0.110 0.000 1.267 348 Y HN 0.401 nan 8.280 nan 0.000 0.516 349 Y N -1.667 118.645 120.300 0.022 0.000 2.677 349 Y HA 0.861 5.394 4.550 -0.028 0.000 0.334 349 Y C -1.646 174.021 175.900 -0.389 0.000 1.196 349 Y CA -2.234 55.494 58.100 -0.620 0.000 1.059 349 Y CB 0.971 39.310 38.460 -0.202 0.000 1.315 349 Y HN 0.691 nan 8.280 nan 0.000 0.455 350 A N 1.071 123.731 122.820 -0.267 0.000 2.513 350 A HA 0.885 5.189 4.320 -0.028 0.000 0.296 350 A C -1.659 175.910 177.584 -0.026 0.000 1.052 350 A CA -0.236 51.778 52.037 -0.038 0.000 0.714 350 A CB 0.898 20.071 19.000 0.287 0.000 1.279 350 A HN 1.828 nan 8.150 nan 0.000 0.397 351 A N 1.484 124.241 122.820 -0.105 0.000 2.318 351 A HA 0.756 5.059 4.320 -0.028 0.000 0.317 351 A C 0.700 178.269 177.584 -0.025 0.000 1.159 351 A CA 0.170 52.176 52.037 -0.052 0.000 0.799 351 A CB 0.781 19.723 19.000 -0.098 0.000 1.194 351 A HN 1.890 nan 8.150 nan 0.000 0.479 352 T N -2.253 112.312 114.554 0.018 0.000 2.969 352 T HA 0.070 4.403 4.350 -0.028 0.000 0.258 352 T C 1.175 175.889 174.700 0.023 0.000 0.962 352 T CA 1.004 63.122 62.100 0.031 0.000 0.903 352 T CB -0.238 68.665 68.868 0.058 0.000 1.177 352 T HN 1.155 nan 8.240 nan 0.000 0.511 353 S N 1.410 117.120 115.700 0.017 0.000 2.540 353 S HA 0.502 4.955 4.470 -0.028 0.000 0.222 353 S C 0.422 175.017 174.600 -0.009 0.000 1.008 353 S CA -0.583 57.624 58.200 0.012 0.000 0.939 353 S CB -0.416 62.799 63.200 0.024 0.000 0.865 353 S HN 0.776 nan 8.310 nan 0.000 0.499 354 M N -1.103 118.477 119.600 -0.033 0.000 2.644 354 M HA 0.696 5.159 4.480 -0.028 0.000 0.273 354 M C -3.422 172.806 176.300 -0.121 0.000 1.253 354 M CA -1.892 53.363 55.300 -0.075 0.000 0.852 354 M CB 0.646 33.197 32.600 -0.082 0.000 1.708 354 M HN -0.329 nan 8.290 nan 0.000 0.471 355 P HA 0.122 nan 4.420 nan 0.000 0.269 355 P C 0.472 177.588 177.300 -0.306 0.000 1.209 355 P CA -0.510 62.433 63.100 -0.262 0.000 0.776 355 P CB 0.581 31.983 31.700 -0.497 0.000 0.876 356 L N 3.542 124.660 121.223 -0.176 0.000 2.081 356 L HA -0.235 4.088 4.340 -0.028 0.000 0.212 356 L C 2.203 178.916 176.870 -0.262 0.000 1.080 356 L CA 2.209 56.938 54.840 -0.186 0.000 0.754 356 L CB -1.451 40.583 42.059 -0.042 0.000 0.893 356 L HN 0.576 nan 8.230 nan 0.000 0.433 357 H N -2.140 116.874 119.070 -0.094 0.000 2.421 357 H HA -0.158 4.381 4.556 -0.028 0.000 0.298 357 H C 2.096 177.310 175.328 -0.190 0.000 1.087 357 H CA 1.562 57.528 56.048 -0.136 0.000 1.330 357 H CB -0.645 29.118 29.762 0.003 0.000 1.388 357 H HN 0.587 nan 8.280 nan 0.000 0.526 358 Q N 0.064 119.581 119.800 -0.471 0.000 2.050 358 Q HA -0.124 4.200 4.340 -0.028 0.000 0.202 358 Q C 2.181 178.048 176.000 -0.222 0.000 0.980 358 Q CA 1.402 57.041 55.803 -0.273 0.000 0.840 358 Q CB -0.064 28.497 28.738 -0.295 0.000 0.898 358 Q HN 0.503 nan 8.270 nan 0.000 0.424 359 L N 0.493 121.563 121.223 -0.254 0.000 2.046 359 L HA -0.175 4.148 4.340 -0.028 0.000 0.208 359 L C 1.985 178.603 176.870 -0.421 0.000 1.077 359 L CA 1.471 56.188 54.840 -0.206 0.000 0.747 359 L CB -0.358 41.600 42.059 -0.168 0.000 0.896 359 L HN 0.303 nan 8.230 nan 0.000 0.432 360 I N -0.937 119.289 120.570 -0.574 0.000 2.439 360 I HA -0.164 3.989 4.170 -0.028 0.000 0.251 360 I C 2.408 178.194 176.117 -0.551 0.000 1.139 360 I CA 0.805 61.647 61.300 -0.765 0.000 1.438 360 I CB -1.328 35.911 38.000 -1.269 0.000 1.085 360 I HN 0.324 nan 8.210 nan 0.000 0.427 361 L N 1.565 122.570 121.223 -0.363 0.000 2.013 361 L HA -0.233 4.090 4.340 -0.028 0.000 0.212 361 L C 2.007 178.711 176.870 -0.276 0.000 1.073 361 L CA 2.059 56.757 54.840 -0.237 0.000 0.753 361 L CB -0.816 41.174 42.059 -0.115 0.000 0.890 361 L HN 0.145 nan 8.230 nan 0.000 0.432 362 D N -0.458 119.767 120.400 -0.292 0.000 2.144 362 D HA -0.225 4.398 4.640 -0.028 0.000 0.199 362 D C 2.290 178.305 176.300 -0.476 0.000 0.984 362 D CA 1.613 55.469 54.000 -0.240 0.000 0.834 362 D CB -0.296 40.481 40.800 -0.039 0.000 0.955 362 D HN 0.480 nan 8.370 nan 0.000 0.465 363 L N 0.323 120.928 121.223 -1.030 0.000 2.012 363 L HA -0.179 4.144 4.340 -0.028 0.000 0.210 363 L C 2.259 178.769 176.870 -0.600 0.000 1.073 363 L CA 1.113 55.248 54.840 -1.177 0.000 0.748 363 L CB -0.163 41.152 42.059 -1.240 0.000 0.891 363 L HN 0.018 nan 8.230 nan 0.000 0.431 364 L N -0.422 120.519 121.223 -0.470 0.000 2.046 364 L HA -0.257 4.067 4.340 -0.028 0.000 0.208 364 L C 2.530 179.258 176.870 -0.237 0.000 1.077 364 L CA 1.457 56.088 54.840 -0.348 0.000 0.747 364 L CB -0.511 41.385 42.059 -0.272 0.000 0.896 364 L HN 0.298 nan 8.230 nan 0.000 0.432 365 I N -0.831 119.626 120.570 -0.188 0.000 2.179 365 I HA -0.261 3.893 4.170 -0.028 0.000 0.242 365 I C 2.462 178.555 176.117 -0.040 0.000 1.088 365 I CA 1.083 62.337 61.300 -0.076 0.000 1.357 365 I CB -0.247 37.713 38.000 -0.066 0.000 1.051 365 I HN 0.003 nan 8.210 nan 0.000 0.409 366 V N 0.937 120.795 119.914 -0.094 0.000 2.343 366 V HA -0.287 3.816 4.120 -0.028 0.000 0.247 366 V C 2.696 178.789 176.094 -0.001 0.000 1.051 366 V CA 1.981 64.250 62.300 -0.052 0.000 1.036 366 V CB -1.004 30.735 31.823 -0.141 0.000 0.654 366 V HN 0.494 nan 8.190 nan 0.000 0.451 367 A N -0.367 122.330 122.820 -0.205 0.000 1.877 367 A HA -0.316 3.987 4.320 -0.028 0.000 0.216 367 A C 2.118 179.719 177.584 0.027 0.000 1.186 367 A CA 2.394 54.227 52.037 -0.340 0.000 0.620 367 A CB -0.894 17.498 19.000 -1.014 0.000 0.822 367 A HN 0.749 nan 8.150 nan 0.000 0.443 368 H N 0.997 119.999 119.070 -0.113 0.000 2.352 368 H HA -0.132 4.407 4.556 -0.028 0.000 0.299 368 H C 2.402 177.727 175.328 -0.005 0.000 1.097 368 H CA 2.472 58.487 56.048 -0.055 0.000 1.311 368 H CB -0.202 29.505 29.762 -0.091 0.000 1.377 368 H HN 0.532 nan 8.280 nan 0.000 0.504 369 S N -0.039 115.629 115.700 -0.054 0.000 2.399 369 S HA -0.118 4.335 4.470 -0.028 0.000 0.231 369 S C 1.873 176.453 174.600 -0.033 0.000 1.022 369 S CA 0.801 58.952 58.200 -0.082 0.000 0.983 369 S CB -0.098 63.108 63.200 0.009 0.000 0.803 369 S HN 0.369 nan 8.310 nan 0.000 0.480 370 R N 1.131 121.676 120.500 0.076 0.000 2.310 370 R HA 0.240 4.564 4.340 -0.028 0.000 0.202 370 R C 1.533 177.827 176.300 -0.011 0.000 0.933 370 R CA 0.593 56.773 56.100 0.133 0.000 1.054 370 R CB -0.826 29.679 30.300 0.341 0.000 0.985 370 R HN 0.701 nan 8.270 nan 0.000 0.489 371 G N 0.931 109.674 108.800 -0.095 0.000 2.132 371 G HA2 -0.267 3.677 3.960 -0.028 0.000 0.234 371 G HA3 -0.267 3.677 3.960 -0.028 0.000 0.234 371 G C -0.059 174.647 174.900 -0.323 0.000 0.989 371 G CA -0.366 44.604 45.100 -0.217 0.000 0.676 371 G HN 0.231 nan 8.290 nan 0.000 0.522 372 F N 0.700 120.551 119.950 -0.165 0.000 2.418 372 F HA 0.423 4.933 4.527 -0.028 0.000 0.341 372 F C 1.409 177.105 175.800 -0.173 0.000 1.120 372 F CA 0.011 57.902 58.000 -0.181 0.000 1.232 372 F CB 0.816 39.668 39.000 -0.247 0.000 1.175 372 F HN -0.033 nan 8.300 nan 0.000 0.569 373 D N 0.602 120.962 120.400 -0.067 0.000 2.338 373 D HA 0.098 4.721 4.640 -0.028 0.000 0.208 373 D C -0.190 175.987 176.300 -0.205 0.000 0.997 373 D CA 0.798 54.707 54.000 -0.152 0.000 0.880 373 D CB 1.048 41.700 40.800 -0.248 0.000 0.980 373 D HN 0.188 nan 8.370 nan 0.000 0.509 374 V N -0.081 119.708 119.914 -0.208 0.000 3.120 374 V HA 0.398 4.501 4.120 -0.028 0.000 0.303 374 V C -1.844 174.107 176.094 -0.237 0.000 1.238 374 V CA -0.925 61.221 62.300 -0.256 0.000 1.008 374 V CB 2.478 34.105 31.823 -0.326 0.000 1.064 374 V HN 0.167 nan 8.190 nan 0.000 0.434 375 C N 6.265 125.414 119.300 -0.252 0.000 2.345 375 C HA 0.755 5.198 4.460 -0.028 0.000 0.323 375 C C -0.521 174.428 174.990 -0.069 0.000 1.276 375 C CA -0.458 58.420 59.018 -0.234 0.000 1.543 375 C CB 0.429 28.023 27.740 -0.244 0.000 2.211 375 C HN 0.936 nan 8.230 nan 0.000 0.493 376 N N 5.158 123.751 118.700 -0.178 0.000 2.335 376 N HA 0.818 5.542 4.740 -0.028 0.000 0.304 376 N C -0.716 174.863 175.510 0.115 0.000 1.135 376 N CA -0.292 52.725 53.050 -0.055 0.000 0.817 376 N CB 1.858 40.045 38.487 -0.499 0.000 1.294 376 N HN 0.928 nan 8.380 nan 0.000 0.497 377 M N -1.939 117.846 119.600 0.307 0.000 2.833 377 M HA 0.528 4.991 4.480 -0.028 0.000 0.270 377 M C -1.813 174.699 176.300 0.353 0.000 1.209 377 M CA -0.893 54.590 55.300 0.305 0.000 0.826 377 M CB 1.372 34.077 32.600 0.175 0.000 1.657 377 M HN 0.001 nan 8.290 nan 0.000 0.492 378 V N 1.195 121.256 119.914 0.245 0.000 2.732 378 V HA 0.309 4.412 4.120 -0.028 0.000 0.310 378 V C 0.538 176.666 176.094 0.057 0.000 1.053 378 V CA -0.410 61.964 62.300 0.124 0.000 0.957 378 V CB 1.794 33.626 31.823 0.015 0.000 1.018 378 V HN 0.989 nan 8.190 nan 0.000 0.452 379 E N 2.884 123.111 120.200 0.045 0.000 2.651 379 E HA 0.066 4.400 4.350 -0.028 0.000 0.236 379 E C 0.293 176.845 176.600 -0.081 0.000 1.422 379 E CA -0.030 56.310 56.400 -0.099 0.000 1.534 379 E CB -0.439 29.244 29.700 -0.029 0.000 1.381 379 E HN 0.702 nan 8.360 nan 0.000 0.435 380 I N -2.786 117.749 120.570 -0.059 0.000 3.468 380 I HA 0.315 4.469 4.170 -0.028 0.000 0.299 380 I C 0.818 176.895 176.117 -0.068 0.000 1.141 380 I CA -1.204 60.043 61.300 -0.088 0.000 0.950 380 I CB 0.296 38.218 38.000 -0.130 0.000 1.522 380 I HN 0.115 nan 8.210 nan 0.000 0.699 381 L N -1.093 120.033 121.223 -0.162 0.000 6.780 381 L HA -0.291 4.033 4.340 -0.028 0.000 0.053 381 L C 0.246 177.278 176.870 0.269 0.000 1.778 381 L CA 1.312 56.043 54.840 -0.182 0.000 1.657 381 L CB -1.050 40.901 42.059 -0.180 0.000 2.738 381 L HN 0.773 nan 8.230 nan 0.000 1.065 382 D N -0.026 120.635 120.400 0.435 0.000 2.587 382 D HA 0.102 4.726 4.640 -0.028 0.000 0.233 382 D C 0.917 177.243 176.300 0.044 0.000 1.213 382 D CA -0.010 54.185 54.000 0.325 0.000 0.827 382 D CB -0.194 40.894 40.800 0.481 0.000 1.006 382 D HN 0.311 nan 8.370 nan 0.000 0.490 383 N N 0.709 119.353 118.700 -0.093 0.000 2.309 383 N HA -0.090 4.633 4.740 -0.028 0.000 0.182 383 N C 1.719 176.550 175.510 -1.133 0.000 1.018 383 N CA 0.437 53.105 53.050 -0.636 0.000 0.876 383 N CB 0.135 38.410 38.487 -0.355 0.000 0.972 383 N HN 0.152 nan 8.380 nan 0.000 0.434 384 R N 0.510 120.607 120.500 -0.671 0.000 2.193 384 R HA 0.096 4.419 4.340 -0.028 0.000 0.229 384 R C 1.686 177.646 176.300 -0.567 0.000 1.110 384 R CA 0.391 56.099 56.100 -0.653 0.000 0.988 384 R CB -0.592 29.490 30.300 -0.363 0.000 0.871 384 R HN 0.188 nan 8.270 nan 0.000 0.458 385 S N 0.813 116.235 115.700 -0.464 0.000 2.474 385 S HA -0.077 4.376 4.470 -0.028 0.000 0.235 385 S C 1.099 175.625 174.600 -0.122 0.000 0.997 385 S CA 0.893 58.975 58.200 -0.196 0.000 0.949 385 S CB -0.101 63.094 63.200 -0.008 0.000 0.766 385 S HN 0.486 nan 8.310 nan 0.000 0.517 386 F N -1.902 117.967 119.950 -0.135 0.000 2.688 386 F HA 0.518 5.028 4.527 -0.028 0.000 0.310 386 F C 1.217 176.959 175.800 -0.096 0.000 1.098 386 F CA -0.638 57.305 58.000 -0.096 0.000 1.228 386 F CB -0.801 38.155 39.000 -0.073 0.000 1.042 386 F HN -0.162 nan 8.300 nan 0.000 0.557 387 V N 0.960 120.692 119.914 -0.303 0.000 2.255 387 V HA -0.238 3.866 4.120 -0.028 0.000 0.247 387 V C 2.503 178.666 176.094 0.116 0.000 1.051 387 V CA 2.446 64.656 62.300 -0.149 0.000 1.018 387 V CB -0.321 31.264 31.823 -0.397 0.000 0.641 387 V HN 0.302 nan 8.190 nan 0.000 0.445 388 E N -0.417 119.805 120.200 0.037 0.000 2.046 388 E HA -0.228 4.105 4.350 -0.028 0.000 0.190 388 E C 2.177 178.815 176.600 0.064 0.000 0.982 388 E CA 1.291 57.726 56.400 0.059 0.000 0.800 388 E CB -0.365 29.347 29.700 0.019 0.000 0.756 388 E HN 0.709 nan 8.360 nan 0.000 0.449 389 Q N 0.359 120.185 119.800 0.043 0.000 2.167 389 Q HA -0.068 4.255 4.340 -0.028 0.000 0.202 389 Q C 1.748 177.783 176.000 0.058 0.000 0.970 389 Q CA 0.763 56.570 55.803 0.006 0.000 0.855 389 Q CB 0.119 28.806 28.738 -0.084 0.000 0.911 389 Q HN 0.224 nan 8.270 nan 0.000 0.438 390 L N 0.178 121.508 121.223 0.179 0.000 2.628 390 L HA 0.164 4.488 4.340 -0.028 0.000 0.229 390 L C 0.015 176.984 176.870 0.165 0.000 1.137 390 L CA 0.098 55.059 54.840 0.200 0.000 0.909 390 L CB 0.165 42.438 42.059 0.357 0.000 1.137 390 L HN 0.158 nan 8.230 nan 0.000 0.470 391 K N -0.490 120.010 120.400 0.167 0.000 3.167 391 K HA -0.194 4.109 4.320 -0.028 0.000 0.272 391 K C -0.248 176.454 176.600 0.170 0.000 1.137 391 K CA 0.324 56.686 56.287 0.125 0.000 0.800 391 K CB -1.957 30.549 32.500 0.011 0.000 1.253 391 K HN 0.077 nan 8.250 nan 0.000 0.497 392 F N 0.815 120.847 119.950 0.136 0.000 2.459 392 F HA 0.338 4.848 4.527 -0.028 0.000 0.346 392 F C 1.619 177.483 175.800 0.107 0.000 1.128 392 F CA 0.671 58.746 58.000 0.126 0.000 1.268 392 F CB 0.957 40.034 39.000 0.129 0.000 1.161 392 F HN 0.105 nan 8.300 nan 0.000 0.583 393 G N 0.731 109.581 108.800 0.083 0.000 2.482 393 G HA2 0.615 4.558 3.960 -0.028 0.000 0.317 393 G HA3 0.615 4.558 3.960 -0.028 0.000 0.317 393 G C -1.340 173.355 174.900 -0.340 0.000 1.241 393 G CA -0.924 44.131 45.100 -0.075 0.000 0.967 393 G HN 0.880 nan 8.290 nan 0.000 0.482 394 A N 0.207 122.829 122.820 -0.330 0.000 2.462 394 A HA 0.683 4.986 4.320 -0.028 0.000 0.243 394 A C 0.963 178.348 177.584 -0.333 0.000 1.076 394 A CA 0.588 52.162 52.037 -0.773 0.000 0.773 394 A CB 0.355 19.001 19.000 -0.591 0.000 1.010 394 A HN 1.360 nan 8.150 nan 0.000 0.493 395 G N -0.018 108.633 108.800 -0.247 0.000 2.705 395 G HA2 0.459 4.402 3.960 -0.028 0.000 0.299 395 G HA3 0.459 4.402 3.960 -0.028 0.000 0.299 395 G C 0.421 175.306 174.900 -0.025 0.000 1.315 395 G CA 0.266 45.397 45.100 0.052 0.000 1.045 395 G HN 0.715 nan 8.290 nan 0.000 0.517 396 D N -0.519 119.896 120.400 0.026 0.000 2.183 396 D HA 0.007 4.630 4.640 -0.028 0.000 0.203 396 D C 1.306 177.677 176.300 0.119 0.000 0.969 396 D CA 0.734 54.766 54.000 0.053 0.000 0.842 396 D CB -0.437 40.386 40.800 0.038 0.000 0.957 396 D HN 0.446 nan 8.370 nan 0.000 0.484 397 G N -0.743 108.161 108.800 0.172 0.000 2.507 397 G HA2 0.352 4.295 3.960 -0.028 0.000 0.271 397 G HA3 0.352 4.295 3.960 -0.028 0.000 0.271 397 G C -0.662 174.382 174.900 0.240 0.000 1.189 397 G CA -0.457 44.874 45.100 0.384 0.000 0.859 397 G HN 0.223 nan 8.290 nan 0.000 0.542 398 H N -0.133 119.088 119.070 0.252 0.000 2.600 398 H HA 0.322 4.861 4.556 -0.028 0.000 0.357 398 H C -1.125 174.166 175.328 -0.060 0.000 1.106 398 H CA -0.616 55.423 56.048 -0.015 0.000 1.193 398 H CB 2.607 32.364 29.762 -0.008 0.000 1.594 398 H HN 0.307 nan 8.280 nan 0.000 0.526 399 L N 3.153 124.242 121.223 -0.223 0.000 2.272 399 L HA 0.365 4.689 4.340 -0.028 0.000 0.289 399 L C -0.366 176.425 176.870 -0.131 0.000 1.032 399 L CA -0.339 54.398 54.840 -0.172 0.000 0.810 399 L CB 0.625 42.503 42.059 -0.301 0.000 1.205 399 L HN 0.452 nan 8.230 nan 0.000 0.422 400 R N 3.727 124.123 120.500 -0.173 0.000 2.460 400 R HA 0.518 4.842 4.340 -0.028 0.000 0.303 400 R C -1.477 174.433 176.300 -0.650 0.000 0.968 400 R CA -0.253 55.628 56.100 -0.365 0.000 0.889 400 R CB 1.170 31.246 30.300 -0.373 0.000 1.123 400 R HN 0.433 nan 8.270 nan 0.000 0.455 401 Y N 2.213 121.952 120.300 -0.934 0.000 2.360 401 Y HA 0.426 4.961 4.550 -0.026 0.000 0.337 401 Y C -0.593 174.397 175.900 -1.517 0.000 1.039 401 Y CA -0.223 57.226 58.100 -1.085 0.000 1.109 401 Y CB 1.179 38.895 38.460 -1.241 0.000 1.201 401 Y HN 0.463 nan 8.280 nan 0.000 0.458 402 Y N 1.986 121.814 120.300 -0.786 0.000 2.545 402 Y HA 0.590 5.124 4.550 -0.026 0.000 0.348 402 Y C -1.149 174.440 175.900 -0.518 0.000 1.002 402 Y CA -1.385 56.276 58.100 -0.732 0.000 1.039 402 Y CB 1.497 39.117 38.460 -1.400 0.000 1.271 402 Y HN 0.343 nan 8.280 nan 0.000 0.467 403 F N 0.775 120.867 119.950 0.237 0.000 2.507 403 F HA 0.401 4.911 4.527 -0.028 0.000 0.327 403 F C -0.726 175.321 175.800 0.410 0.000 1.068 403 F CA -1.595 56.565 58.000 0.267 0.000 0.965 403 F CB 1.118 40.262 39.000 0.240 0.000 1.192 403 F HN 0.375 nan 8.300 nan 0.000 0.476 404 Y N 2.509 123.180 120.300 0.619 0.000 2.328 404 Y HA 0.294 4.828 4.550 -0.026 0.000 0.337 404 Y C 0.631 176.752 175.900 0.369 0.000 1.008 404 Y CA -0.811 57.584 58.100 0.492 0.000 1.129 404 Y CB 0.654 39.371 38.460 0.429 0.000 1.185 404 Y HN 0.733 nan 8.280 nan 0.000 0.476 405 N N 4.283 122.945 118.700 -0.064 0.000 2.758 405 N HA -0.251 4.472 4.740 -0.028 0.000 0.248 405 N C -1.852 173.841 175.510 0.305 0.000 1.076 405 N CA 1.182 54.257 53.050 0.043 0.000 0.696 405 N CB -1.107 37.446 38.487 0.110 0.000 0.979 405 N HN 0.783 nan 8.380 nan 0.000 0.550 406 W N 0.342 121.640 121.300 -0.004 0.000 2.934 406 W HA 0.624 5.268 4.660 -0.028 0.000 0.333 406 W C -0.552 175.994 176.519 0.044 0.000 1.035 406 W CA -0.510 56.789 57.345 -0.077 0.000 1.256 406 W CB 1.017 30.278 29.460 -0.331 0.000 1.306 406 W HN 0.274 nan 8.180 nan 0.000 0.430 407 A N 4.824 127.525 122.820 -0.199 0.000 2.488 407 A HA 0.343 4.646 4.320 -0.028 0.000 0.249 407 A C -1.885 175.622 177.584 -0.128 0.000 1.083 407 A CA 0.704 52.658 52.037 -0.137 0.000 0.768 407 A CB 0.359 19.236 19.000 -0.205 0.000 1.017 407 A HN 0.604 nan 8.150 nan 0.000 0.496 408 Y N 2.604 122.872 120.300 -0.054 0.000 2.480 408 Y HA 0.457 4.990 4.550 -0.027 0.000 0.329 408 Y C -2.756 173.178 175.900 0.057 0.000 1.127 408 Y CA -1.846 56.260 58.100 0.009 0.000 1.037 408 Y CB 2.218 40.816 38.460 0.230 0.000 1.320 408 Y HN 0.520 nan 8.280 nan 0.000 0.446 409 P HA 0.053 nan 4.420 nan 0.000 0.269 409 P C -1.141 176.262 177.300 0.171 0.000 1.209 409 P CA -0.239 62.792 63.100 -0.115 0.000 0.776 409 P CB 0.578 32.093 31.700 -0.309 0.000 0.876 410 K N 3.781 124.304 120.400 0.206 0.000 2.436 410 K HA 0.127 4.430 4.320 -0.028 0.000 0.282 410 K C 0.092 176.843 176.600 0.251 0.000 1.044 410 K CA 0.075 56.493 56.287 0.220 0.000 1.028 410 K CB -0.416 32.153 32.500 0.114 0.000 0.919 410 K HN 0.431 nan 8.250 nan 0.000 0.474 411 I N 0.433 121.167 120.570 0.274 0.000 2.910 411 I HA 0.440 4.594 4.170 -0.028 0.000 0.310 411 I C -0.631 175.537 176.117 0.086 0.000 1.043 411 I CA -1.324 60.107 61.300 0.219 0.000 1.053 411 I CB 1.696 39.911 38.000 0.359 0.000 1.242 411 I HN 0.341 nan 8.210 nan 0.000 0.452 412 K N 2.899 123.315 120.400 0.027 0.000 2.219 412 K HA 0.261 4.564 4.320 -0.028 0.000 0.258 412 K C -1.686 174.912 176.600 -0.004 0.000 1.008 412 K CA -1.225 55.058 56.287 -0.006 0.000 0.928 412 K CB 0.571 33.056 32.500 -0.025 0.000 0.983 412 K HN 0.481 nan 8.250 nan 0.000 0.484 413 P HA -0.140 nan 4.420 nan 0.000 0.223 413 P C 0.624 177.897 177.300 -0.046 0.000 1.151 413 P CA 1.131 64.181 63.100 -0.084 0.000 0.787 413 P CB 0.113 31.774 31.700 -0.064 0.000 0.788 414 S N -1.444 114.264 115.700 0.012 0.000 2.603 414 S HA 0.005 4.459 4.470 -0.028 0.000 0.229 414 S C 1.538 176.269 174.600 0.218 0.000 0.972 414 S CA 0.317 58.573 58.200 0.094 0.000 0.935 414 S CB -0.628 62.609 63.200 0.063 0.000 0.769 414 S HN 0.059 nan 8.310 nan 0.000 0.536 415 Q N 0.819 120.718 119.800 0.165 0.000 2.220 415 Q HA 0.366 4.690 4.340 -0.028 0.000 0.205 415 Q C -0.461 175.677 176.000 0.230 0.000 0.865 415 Q CA 0.044 56.001 55.803 0.256 0.000 0.960 415 Q CB 0.951 29.795 28.738 0.177 0.000 1.097 415 Q HN 0.426 nan 8.270 nan 0.000 0.493 416 V N 0.825 120.761 119.914 0.036 0.000 2.427 416 V HA 0.512 4.616 4.120 -0.028 0.000 0.286 416 V C 0.439 176.338 176.094 -0.326 0.000 1.034 416 V CA -0.127 62.066 62.300 -0.178 0.000 0.893 416 V CB 1.543 33.070 31.823 -0.494 0.000 0.982 416 V HN 0.143 nan 8.190 nan 0.000 0.452 417 A N 4.770 127.387 122.820 -0.338 0.000 2.589 417 A HA 0.469 4.773 4.320 -0.028 0.000 0.283 417 A C -0.109 177.397 177.584 -0.129 0.000 1.187 417 A CA -0.108 51.639 52.037 -0.484 0.000 0.957 417 A CB 0.109 18.714 19.000 -0.657 0.000 1.175 417 A HN 0.642 nan 8.150 nan 0.000 0.532 418 L N 1.441 122.628 121.223 -0.060 0.000 2.255 418 L HA 0.512 4.835 4.340 -0.028 0.000 0.289 418 L C -0.612 176.363 176.870 0.175 0.000 1.046 418 L CA -0.220 54.695 54.840 0.125 0.000 0.816 418 L CB 1.225 43.377 42.059 0.155 0.000 1.197 418 L HN 0.016 nan 8.230 nan 0.000 0.427 419 V N 6.430 126.423 119.914 0.133 0.000 2.461 419 V HA 0.359 4.463 4.120 -0.028 0.000 0.275 419 V C 0.454 176.650 176.094 0.171 0.000 1.047 419 V CA -0.405 61.944 62.300 0.083 0.000 0.955 419 V CB 1.177 32.892 31.823 -0.181 0.000 0.988 419 V HN 0.677 nan 8.190 nan 0.000 0.471 420 M N 5.693 125.397 119.600 0.174 0.000 2.180 420 M HA 0.469 4.932 4.480 -0.028 0.000 0.350 420 M C -0.266 176.080 176.300 0.076 0.000 1.125 420 M CA -0.237 55.109 55.300 0.077 0.000 1.031 420 M CB 1.403 33.986 32.600 -0.029 0.000 1.623 420 M HN 0.454 nan 8.290 nan 0.000 0.451 421 L N 0.000 121.206 121.223 -0.029 0.000 2.949 421 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 421 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 421 L CB 0.000 41.937 42.059 -0.203 0.000 0.961 421 L HN 0.000 nan 8.230 nan 0.000 0.502