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 2c59_1_A DATA FIRST_RESID 12 DATA SEQUENCE YTYKELEREQ YWPSENLKIS ITGAGGFIAS HIARRLKHEG HYVIASDWKK DATA SEQUENCE NEHMTEDMFC DEFHLVDLRV MENCLKVTEG VDHVFNLAAD MGGMGFIQSN DATA SEQUENCE HSVIMYNNTM ISFNMIEAAR INGIKRFFYA SSACIYPEFK QLETTNVSLK DATA SEQUENCE ESDAWPAEPQ DAYGLEKLAT EELCKHYNKD FGIECRIGRF HNIYGPFGTW DATA SEQUENCE KGGREKAPAA FCRKAQTSTD RFEMWGDGLQ TRSFTFIDEC VEGVLRLTKS DATA SEQUENCE DFREPVNIGS DEMVSMNEMA EMVLSFEEKK LPIHHIPGPE GVRGRNSDNN DATA SEQUENCE LIKEKLGWAP NMRLKEGLRI TYFWIKEQIE KEKAKGSDVS LYGSSKVVGT DATA SEQUENCE QAPVQLGSLR AADG 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 12 Y HA 0.000 nan 4.550 nan 0.000 0.201 12 Y C 0.000 175.982 175.900 0.136 0.000 1.272 12 Y CA 0.000 58.160 58.100 0.099 0.000 1.940 12 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 13 T N -1.209 113.473 114.554 0.213 0.000 2.918 13 T HA 0.111 4.467 4.350 0.011 0.000 0.302 13 T C -0.378 174.480 174.700 0.263 0.000 1.045 13 T CA -0.230 62.009 62.100 0.232 0.000 1.114 13 T CB 1.109 70.056 68.868 0.132 0.000 0.965 13 T HN 0.179 nan 8.240 nan 0.000 0.540 14 Y N 2.853 123.260 120.300 0.178 0.000 2.573 14 Y HA 0.242 4.798 4.550 0.011 0.000 0.346 14 Y C 1.164 177.093 175.900 0.048 0.000 1.198 14 Y CA -1.563 56.567 58.100 0.051 0.000 1.627 14 Y CB -0.144 38.347 38.460 0.052 0.000 1.457 14 Y HN 0.605 nan 8.280 nan 0.000 0.483 15 K N 2.995 123.417 120.400 0.037 0.000 2.211 15 K HA -0.158 4.169 4.320 0.011 0.000 0.204 15 K C 0.537 177.030 176.600 -0.178 0.000 1.047 15 K CA 1.243 57.496 56.287 -0.057 0.000 0.935 15 K CB 0.210 32.699 32.500 -0.018 0.000 0.728 15 K HN 0.757 nan 8.250 nan 0.000 0.452 16 E N 0.840 120.840 120.200 -0.334 0.000 2.394 16 E HA 0.021 4.378 4.350 0.011 0.000 0.191 16 E C -0.300 175.960 176.600 -0.565 0.000 1.044 16 E CA -0.289 55.897 56.400 -0.355 0.000 0.939 16 E CB 0.040 29.631 29.700 -0.181 0.000 1.089 16 E HN -0.003 nan 8.360 nan 0.000 0.456 17 L N 1.393 122.196 121.223 -0.700 0.000 2.326 17 L HA 0.134 4.480 4.340 0.011 0.000 0.278 17 L C 0.254 177.046 176.870 -0.130 0.000 1.092 17 L CA -0.170 54.405 54.840 -0.442 0.000 0.810 17 L CB 1.040 42.900 42.059 -0.332 0.000 1.153 17 L HN -0.125 nan 8.230 nan 0.000 0.439 18 E N 5.638 125.834 120.200 -0.007 0.000 2.081 18 E HA 0.052 4.409 4.350 0.011 0.000 0.270 18 E C -0.763 175.873 176.600 0.060 0.000 1.180 18 E CA -0.003 56.424 56.400 0.045 0.000 0.926 18 E CB 0.154 29.914 29.700 0.100 0.000 1.035 18 E HN 0.564 nan 8.360 nan 0.000 0.418 19 R N 3.410 123.916 120.500 0.010 0.000 2.346 19 R HA 0.270 4.617 4.340 0.011 0.000 0.311 19 R C -0.261 176.032 176.300 -0.012 0.000 0.983 19 R CA -0.428 55.667 56.100 -0.009 0.000 0.880 19 R CB 1.371 31.666 30.300 -0.009 0.000 1.100 19 R HN 0.451 nan 8.270 nan 0.000 0.453 20 E N 1.866 122.047 120.200 -0.033 0.000 2.202 20 E HA 0.138 4.495 4.350 0.011 0.000 0.272 20 E C -0.636 175.982 176.600 0.031 0.000 0.951 20 E CA -0.849 55.545 56.400 -0.008 0.000 0.813 20 E CB 1.811 31.496 29.700 -0.025 0.000 1.151 20 E HN 0.300 nan 8.360 nan 0.000 0.398 21 Q N 1.245 121.080 119.800 0.057 0.000 2.330 21 Q HA -0.083 4.264 4.340 0.011 0.000 0.279 21 Q C 0.156 176.275 176.000 0.198 0.000 1.024 21 Q CA 0.262 56.142 55.803 0.128 0.000 0.900 21 Q CB 0.419 29.222 28.738 0.109 0.000 1.221 21 Q HN 0.624 nan 8.270 nan 0.000 0.396 22 Y N 3.196 123.591 120.300 0.158 0.000 2.163 22 Y HA -0.161 4.395 4.550 0.010 0.000 0.288 22 Y C 0.237 176.371 175.900 0.390 0.000 1.136 22 Y CA 1.393 59.633 58.100 0.234 0.000 1.147 22 Y CB 0.488 39.084 38.460 0.227 0.000 0.987 22 Y HN 0.631 nan 8.280 nan 0.000 0.509 23 W N 2.727 124.041 121.300 0.023 0.000 1.752 23 W HA 0.233 4.899 4.660 0.010 0.000 0.308 23 W C -2.344 174.234 176.519 0.098 0.000 0.978 23 W CA -1.241 56.043 57.345 -0.102 0.000 1.401 23 W CB 1.035 30.302 29.460 -0.322 0.000 1.522 23 W HN -0.000 nan 8.180 nan 0.000 0.359 24 P HA -0.125 nan 4.420 nan 0.000 0.229 24 P C 1.616 178.915 177.300 -0.001 0.000 1.160 24 P CA 1.284 64.406 63.100 0.036 0.000 0.777 24 P CB 0.129 31.823 31.700 -0.011 0.000 0.814 25 S N -0.289 115.353 115.700 -0.096 0.000 2.423 25 S HA -0.097 4.380 4.470 0.011 0.000 0.231 25 S C 0.768 175.400 174.600 0.054 0.000 1.014 25 S CA 0.272 58.430 58.200 -0.070 0.000 0.965 25 S CB -0.716 62.373 63.200 -0.186 0.000 0.785 25 S HN 0.477 nan 8.310 nan 0.000 0.495 26 E N -0.485 119.828 120.200 0.187 0.000 2.401 26 E HA 0.353 4.710 4.350 0.011 0.000 0.280 26 E C -1.947 174.828 176.600 0.292 0.000 1.039 26 E CA -1.131 55.396 56.400 0.211 0.000 0.814 26 E CB 0.347 30.181 29.700 0.222 0.000 1.275 26 E HN 0.015 nan 8.360 nan 0.000 0.448 27 N N 1.432 120.233 118.700 0.167 0.000 2.499 27 N HA 0.405 5.152 4.740 0.011 0.000 0.281 27 N C -0.558 175.098 175.510 0.244 0.000 1.098 27 N CA -0.137 53.017 53.050 0.172 0.000 0.979 27 N CB 1.030 39.545 38.487 0.046 0.000 1.121 27 N HN 0.378 nan 8.380 nan 0.000 0.466 28 L N 0.567 122.045 121.223 0.424 0.000 2.303 28 L HA 0.487 4.834 4.340 0.011 0.000 0.266 28 L C 0.472 177.416 176.870 0.123 0.000 1.011 28 L CA -0.947 53.944 54.840 0.084 0.000 0.818 28 L CB 1.587 43.458 42.059 -0.314 0.000 1.326 28 L HN 0.294 nan 8.230 nan 0.000 0.435 29 K N 1.953 122.374 120.400 0.035 0.000 2.253 29 K HA 0.582 4.909 4.320 0.011 0.000 0.277 29 K C -1.285 175.360 176.600 0.075 0.000 1.053 29 K CA -0.181 56.180 56.287 0.123 0.000 0.892 29 K CB 0.498 33.028 32.500 0.049 0.000 1.102 29 K HN 0.438 nan 8.250 nan 0.000 0.469 30 I N 2.966 123.612 120.570 0.126 0.000 2.418 30 I HA 0.114 4.291 4.170 0.011 0.000 0.287 30 I C -0.347 175.834 176.117 0.108 0.000 1.008 30 I CA -0.766 60.599 61.300 0.108 0.000 1.104 30 I CB 2.042 40.110 38.000 0.112 0.000 1.264 30 I HN 0.504 nan 8.210 nan 0.000 0.438 31 S N 7.442 123.194 115.700 0.086 0.000 2.465 31 S HA 0.625 5.102 4.470 0.011 0.000 0.279 31 S C -0.535 174.101 174.600 0.059 0.000 1.201 31 S CA -0.336 57.886 58.200 0.036 0.000 1.053 31 S CB 0.093 63.285 63.200 -0.013 0.000 0.953 31 S HN 0.429 nan 8.310 nan 0.000 0.488 32 I N 4.921 125.514 120.570 0.039 0.000 2.439 32 I HA 0.272 4.449 4.170 0.011 0.000 0.283 32 I C 0.453 176.570 176.117 0.000 0.000 1.023 32 I CA -0.651 60.680 61.300 0.051 0.000 1.100 32 I CB 2.086 40.108 38.000 0.038 0.000 1.238 32 I HN 0.604 nan 8.210 nan 0.000 0.445 33 T N 1.205 115.753 114.554 -0.010 0.000 2.922 33 T HA 0.598 4.955 4.350 0.011 0.000 0.285 33 T C 1.026 175.727 174.700 0.001 0.000 1.005 33 T CA 0.192 62.271 62.100 -0.035 0.000 1.061 33 T CB 1.681 70.520 68.868 -0.048 0.000 1.007 33 T HN 1.060 nan 8.240 nan 0.000 0.502 34 G N 0.487 109.287 108.800 0.001 0.000 2.143 34 G HA2 -0.119 3.848 3.960 0.011 0.000 0.249 34 G HA3 -0.119 3.848 3.960 0.011 0.000 0.249 34 G C 0.850 175.800 174.900 0.083 0.000 0.981 34 G CA 0.054 45.184 45.100 0.050 0.000 0.665 34 G HN 1.510 nan 8.290 nan 0.000 0.528 35 A N 0.091 122.961 122.820 0.083 0.000 2.235 35 A HA 0.518 4.845 4.320 0.011 0.000 0.208 35 A C 2.392 180.097 177.584 0.202 0.000 1.172 35 A CA 1.797 53.907 52.037 0.122 0.000 0.786 35 A CB -0.345 18.788 19.000 0.221 0.000 0.804 35 A HN 1.485 nan 8.150 nan 0.000 0.479 36 G N -0.529 108.454 108.800 0.305 0.000 2.572 36 G HA2 0.332 4.299 3.960 0.011 0.000 0.216 36 G HA3 0.332 4.299 3.960 0.011 0.000 0.216 36 G C 0.792 175.781 174.900 0.148 0.000 1.133 36 G CA 0.796 46.067 45.100 0.286 0.000 0.791 36 G HN 0.703 nan 8.290 nan 0.000 0.538 37 G N -0.869 108.019 108.800 0.146 0.000 2.828 37 G HA2 0.408 4.375 3.960 0.011 0.000 0.244 37 G HA3 0.408 4.375 3.960 0.011 0.000 0.244 37 G C 0.365 175.389 174.900 0.208 0.000 1.365 37 G CA -0.342 44.865 45.100 0.178 0.000 1.041 37 G HN -0.014 nan 8.290 nan 0.000 0.560 38 F N -0.011 119.991 119.950 0.086 0.000 2.025 38 F HA 0.114 4.647 4.527 0.011 0.000 0.291 38 F C 2.463 178.336 175.800 0.122 0.000 1.150 38 F CA 1.334 59.397 58.000 0.105 0.000 1.166 38 F CB -0.574 38.460 39.000 0.056 0.000 0.995 38 F HN 0.191 nan 8.300 nan 0.000 0.474 39 I N 0.751 121.082 120.570 -0.399 0.000 2.252 39 I HA -0.216 3.961 4.170 0.011 0.000 0.245 39 I C 2.655 178.623 176.117 -0.248 0.000 1.102 39 I CA 1.236 62.176 61.300 -0.601 0.000 1.385 39 I CB -1.115 36.576 38.000 -0.515 0.000 1.064 39 I HN 0.303 nan 8.210 nan 0.000 0.414 40 A N 0.968 123.731 122.820 -0.096 0.000 1.972 40 A HA -0.210 4.117 4.320 0.011 0.000 0.219 40 A C 2.511 180.042 177.584 -0.089 0.000 1.169 40 A CA 2.109 54.109 52.037 -0.062 0.000 0.635 40 A CB -0.762 18.242 19.000 0.007 0.000 0.810 40 A HN 0.540 nan 8.150 nan 0.000 0.446 41 S N -0.900 114.732 115.700 -0.114 0.000 2.406 41 S HA -0.181 4.295 4.470 0.011 0.000 0.228 41 S C 1.722 176.203 174.600 -0.199 0.000 1.020 41 S CA 1.403 59.445 58.200 -0.264 0.000 0.965 41 S CB -0.728 62.211 63.200 -0.435 0.000 0.798 41 S HN 0.696 nan 8.310 nan 0.000 0.488 42 H N 1.319 120.281 119.070 -0.181 0.000 2.363 42 H HA 0.244 4.808 4.556 0.013 0.000 0.301 42 H C 1.995 177.185 175.328 -0.230 0.000 1.074 42 H CA 1.797 57.712 56.048 -0.222 0.000 1.354 42 H CB -0.282 29.249 29.762 -0.386 0.000 1.397 42 H HN 0.340 nan 8.280 nan 0.000 0.516 43 I N 0.204 120.680 120.570 -0.156 0.000 2.226 43 I HA -0.283 3.893 4.170 0.011 0.000 0.245 43 I C 2.625 178.598 176.117 -0.240 0.000 1.100 43 I CA 1.008 62.134 61.300 -0.291 0.000 1.374 43 I CB -0.346 37.391 38.000 -0.439 0.000 1.057 43 I HN 0.319 nan 8.210 nan 0.000 0.413 44 A N 0.860 123.600 122.820 -0.134 0.000 1.877 44 A HA -0.256 4.071 4.320 0.011 0.000 0.216 44 A C 2.444 180.026 177.584 -0.004 0.000 1.186 44 A CA 1.899 53.922 52.037 -0.023 0.000 0.620 44 A CB -0.703 18.401 19.000 0.173 0.000 0.822 44 A HN 0.359 nan 8.150 nan 0.000 0.443 45 R N -0.344 120.155 120.500 -0.001 0.000 2.096 45 R HA -0.236 4.111 4.340 0.011 0.000 0.240 45 R C 2.417 178.613 176.300 -0.174 0.000 1.139 45 R CA 2.130 58.169 56.100 -0.101 0.000 0.952 45 R CB -0.289 29.982 30.300 -0.050 0.000 0.854 45 R HN 0.509 nan 8.270 nan 0.000 0.436 46 R N 0.450 120.916 120.500 -0.057 0.000 2.081 46 R HA -0.071 4.276 4.340 0.011 0.000 0.235 46 R C 2.171 178.497 176.300 0.043 0.000 1.131 46 R CA 1.662 57.773 56.100 0.018 0.000 0.960 46 R CB -0.418 29.865 30.300 -0.029 0.000 0.856 46 R HN 0.334 nan 8.270 nan 0.000 0.436 47 L N 0.432 121.647 121.223 -0.013 0.000 2.156 47 L HA -0.015 4.332 4.340 0.011 0.000 0.208 47 L C 2.657 179.635 176.870 0.180 0.000 1.095 47 L CA 1.171 56.081 54.840 0.118 0.000 0.770 47 L CB -0.426 41.613 42.059 -0.033 0.000 0.914 47 L HN 0.270 nan 8.230 nan 0.000 0.439 48 K N -0.453 119.973 120.400 0.043 0.000 2.057 48 K HA -0.206 4.121 4.320 0.011 0.000 0.207 48 K C 2.166 178.802 176.600 0.060 0.000 1.049 48 K CA 1.278 57.572 56.287 0.012 0.000 0.931 48 K CB -0.015 32.429 32.500 -0.093 0.000 0.714 48 K HN 0.297 nan 8.250 nan 0.000 0.440 49 H N 0.850 119.950 119.070 0.050 0.000 2.489 49 H HA -0.045 4.516 4.556 0.008 0.000 0.293 49 H C 1.110 176.453 175.328 0.025 0.000 1.066 49 H CA 1.075 57.144 56.048 0.035 0.000 1.305 49 H CB 0.165 29.949 29.762 0.036 0.000 1.386 49 H HN 0.413 nan 8.280 nan 0.000 0.551 50 E N -0.707 119.590 120.200 0.162 0.000 2.489 50 E HA 0.144 4.501 4.350 0.011 0.000 0.193 50 E C 0.959 177.502 176.600 -0.096 0.000 1.057 50 E CA 0.362 56.810 56.400 0.080 0.000 0.866 50 E CB 0.569 30.379 29.700 0.182 0.000 0.916 50 E HN 0.553 nan 8.360 nan 0.000 0.500 51 G N 1.550 110.305 108.800 -0.075 0.000 2.163 51 G HA2 -0.181 3.786 3.960 0.011 0.000 0.213 51 G HA3 -0.181 3.786 3.960 0.011 0.000 0.213 51 G C 0.035 174.826 174.900 -0.182 0.000 0.991 51 G CA -0.424 44.598 45.100 -0.130 0.000 0.653 51 G HN 0.305 nan 8.290 nan 0.000 0.518 52 H N -0.931 118.206 119.070 0.110 0.000 2.505 52 H HA 0.405 4.969 4.556 0.012 0.000 0.355 52 H C -0.320 175.086 175.328 0.129 0.000 1.179 52 H CA -0.193 55.927 56.048 0.121 0.000 1.343 52 H CB 1.036 30.868 29.762 0.116 0.000 1.501 52 H HN 0.185 nan 8.280 nan 0.000 0.569 53 Y N 1.712 122.103 120.300 0.151 0.000 2.425 53 Y HA 0.247 4.799 4.550 0.003 0.000 0.347 53 Y C -0.761 175.185 175.900 0.076 0.000 0.976 53 Y CA -0.427 57.722 58.100 0.082 0.000 1.190 53 Y CB 0.301 38.796 38.460 0.059 0.000 1.136 53 Y HN 0.223 nan 8.280 nan 0.000 0.517 54 V N 8.632 128.440 119.914 -0.176 0.000 2.394 54 V HA 0.286 4.413 4.120 0.011 0.000 0.282 54 V C -0.023 175.975 176.094 -0.160 0.000 1.031 54 V CA -0.763 61.487 62.300 -0.083 0.000 0.881 54 V CB 1.340 33.138 31.823 -0.042 0.000 0.982 54 V HN 0.640 nan 8.190 nan 0.000 0.451 55 I N 4.978 125.541 120.570 -0.012 0.000 2.307 55 I HA 0.538 4.715 4.170 0.011 0.000 0.287 55 I C 0.606 176.725 176.117 0.003 0.000 1.054 55 I CA -0.060 61.259 61.300 0.032 0.000 1.218 55 I CB 1.075 39.116 38.000 0.070 0.000 1.398 55 I HN 0.686 nan 8.210 nan 0.000 0.475 56 A N 5.124 127.941 122.820 -0.004 0.000 2.303 56 A HA 0.852 5.179 4.320 0.011 0.000 0.317 56 A C -0.021 177.335 177.584 -0.380 0.000 1.149 56 A CA -0.321 51.670 52.037 -0.077 0.000 0.822 56 A CB 0.899 20.005 19.000 0.176 0.000 1.131 56 A HN 0.670 nan 8.150 nan 0.000 0.493 57 S N 0.682 116.136 115.700 -0.412 0.000 2.556 57 S HA 0.832 5.309 4.470 0.011 0.000 0.271 57 S C -1.394 173.015 174.600 -0.317 0.000 1.135 57 S CA -0.678 57.236 58.200 -0.477 0.000 0.858 57 S CB 2.244 65.319 63.200 -0.209 0.000 1.114 57 S HN 0.847 nan 8.310 nan 0.000 0.468 58 D N -0.206 120.082 120.400 -0.188 0.000 2.742 58 D HA 0.202 4.849 4.640 0.011 0.000 0.262 58 D C -0.939 175.536 176.300 0.292 0.000 1.240 58 D CA -0.383 53.679 54.000 0.103 0.000 0.752 58 D CB 1.009 41.985 40.800 0.293 0.000 1.290 58 D HN 0.707 nan 8.370 nan 0.000 0.420 59 W N 1.930 123.303 121.300 0.122 0.000 3.290 59 W HA 0.400 5.066 4.660 0.010 0.000 0.287 59 W C -0.322 176.283 176.519 0.142 0.000 1.288 59 W CA -0.375 57.045 57.345 0.126 0.000 1.725 59 W CB -0.600 28.916 29.460 0.093 0.000 1.103 59 W HN 0.070 nan 8.180 nan 0.000 0.670 60 K N 1.040 121.720 120.400 0.467 0.000 2.477 60 K HA 0.381 4.707 4.320 0.011 0.000 0.255 60 K C 0.028 176.810 176.600 0.303 0.000 0.952 60 K CA -1.054 55.385 56.287 0.254 0.000 0.826 60 K CB 1.879 34.473 32.500 0.156 0.000 1.331 60 K HN -0.427 nan 8.250 nan 0.000 0.437 61 K N 1.704 122.172 120.400 0.113 0.000 2.258 61 K HA 0.085 4.411 4.320 0.011 0.000 0.264 61 K C -0.020 176.553 176.600 -0.045 0.000 1.007 61 K CA -0.224 56.018 56.287 -0.075 0.000 0.941 61 K CB 0.447 32.843 32.500 -0.173 0.000 0.966 61 K HN 0.606 nan 8.250 nan 0.000 0.480 62 N N 2.769 121.398 118.700 -0.117 0.000 2.468 62 N HA -0.076 4.671 4.740 0.011 0.000 0.265 62 N C 0.408 175.818 175.510 -0.167 0.000 1.199 62 N CA 0.275 53.265 53.050 -0.101 0.000 0.928 62 N CB 0.708 39.097 38.487 -0.164 0.000 1.059 62 N HN 0.343 nan 8.380 nan 0.000 0.467 63 E N 2.875 122.931 120.200 -0.241 0.000 2.299 63 E HA -0.098 4.258 4.350 0.011 0.000 0.193 63 E C 0.538 176.815 176.600 -0.539 0.000 0.998 63 E CA 0.909 57.071 56.400 -0.397 0.000 0.851 63 E CB 0.136 29.532 29.700 -0.508 0.000 0.795 63 E HN 0.662 nan 8.360 nan 0.000 0.492 64 H N -0.823 118.080 119.070 -0.278 0.000 2.604 64 H HA 0.321 4.883 4.556 0.010 0.000 0.273 64 H C 0.827 175.935 175.328 -0.367 0.000 0.971 64 H CA 0.361 56.145 56.048 -0.439 0.000 1.249 64 H CB 0.850 29.981 29.762 -1.052 0.000 1.449 64 H HN 0.048 nan 8.280 nan 0.000 0.512 65 M N 0.724 120.220 119.600 -0.174 0.000 2.572 65 M HA 0.228 4.715 4.480 0.011 0.000 0.299 65 M C -0.028 176.353 176.300 0.135 0.000 1.205 65 M CA -0.823 54.492 55.300 0.026 0.000 0.876 65 M CB 2.732 35.415 32.600 0.139 0.000 1.728 65 M HN -0.051 nan 8.290 nan 0.000 0.458 66 T N -2.252 112.369 114.554 0.112 0.000 2.898 66 T HA 0.177 4.534 4.350 0.011 0.000 0.301 66 T C 0.733 175.452 174.700 0.032 0.000 1.049 66 T CA -0.346 61.786 62.100 0.054 0.000 1.095 66 T CB 0.824 69.697 68.868 0.008 0.000 0.976 66 T HN 0.756 nan 8.240 nan 0.000 0.539 67 E N 0.946 121.060 120.200 -0.144 0.000 2.085 67 E HA -0.180 4.176 4.350 0.011 0.000 0.194 67 E C 1.585 177.839 176.600 -0.577 0.000 0.994 67 E CA 1.533 57.629 56.400 -0.507 0.000 0.801 67 E CB -0.032 29.438 29.700 -0.382 0.000 0.743 67 E HN 0.690 nan 8.360 nan 0.000 0.453 68 D N 0.084 120.322 120.400 -0.270 0.000 2.312 68 D HA -0.084 4.563 4.640 0.011 0.000 0.211 68 D C 1.743 177.958 176.300 -0.142 0.000 0.964 68 D CA 0.669 54.548 54.000 -0.202 0.000 0.877 68 D CB 0.013 40.746 40.800 -0.111 0.000 0.924 68 D HN 0.279 nan 8.370 nan 0.000 0.515 69 M N -0.297 119.260 119.600 -0.072 0.000 2.279 69 M HA -0.106 4.380 4.480 0.011 0.000 0.264 69 M C 1.443 177.763 176.300 0.033 0.000 1.062 69 M CA 1.348 56.673 55.300 0.043 0.000 1.099 69 M CB -0.034 32.665 32.600 0.166 0.000 1.394 69 M HN 0.122 nan 8.290 nan 0.000 0.426 70 F N -2.131 117.772 119.950 -0.078 0.000 2.925 70 F HA 0.392 4.931 4.527 0.019 0.000 0.355 70 F C 0.200 175.961 175.800 -0.066 0.000 1.073 70 F CA -1.445 56.498 58.000 -0.095 0.000 1.127 70 F CB -0.143 38.828 39.000 -0.047 0.000 1.123 70 F HN 0.130 nan 8.300 nan 0.000 0.551 71 C N -0.975 118.008 119.300 -0.529 0.000 3.318 71 C HA 0.523 4.990 4.460 0.011 0.000 0.322 71 C C 0.229 175.011 174.990 -0.347 0.000 1.398 71 C CA -0.507 58.294 59.018 -0.361 0.000 1.339 71 C CB 1.615 29.163 27.740 -0.321 0.000 1.668 71 C HN 0.350 nan 8.230 nan 0.000 0.462 72 D N 0.053 120.217 120.400 -0.393 0.000 2.388 72 D HA 0.156 4.803 4.640 0.011 0.000 0.208 72 D C 0.032 176.145 176.300 -0.312 0.000 1.035 72 D CA 0.861 54.584 54.000 -0.463 0.000 0.875 72 D CB 0.697 40.906 40.800 -0.986 0.000 0.984 72 D HN 0.733 nan 8.370 nan 0.000 0.508 73 E N -0.111 119.955 120.200 -0.223 0.000 2.314 73 E HA 0.379 4.736 4.350 0.011 0.000 0.272 73 E C -1.521 175.106 176.600 0.044 0.000 0.884 73 E CA -0.667 55.700 56.400 -0.054 0.000 0.753 73 E CB 2.668 32.429 29.700 0.102 0.000 1.213 73 E HN -0.152 nan 8.360 nan 0.000 0.432 74 F N 2.793 122.672 119.950 -0.118 0.000 2.460 74 F HA 0.301 4.833 4.527 0.008 0.000 0.341 74 F C -0.700 175.063 175.800 -0.061 0.000 1.130 74 F CA -0.429 57.563 58.000 -0.013 0.000 0.962 74 F CB 0.910 39.888 39.000 -0.038 0.000 1.171 74 F HN 0.430 nan 8.300 nan 0.000 0.436 75 H N 7.367 126.316 119.070 -0.202 0.000 2.556 75 H HA 0.292 4.856 4.556 0.012 0.000 0.310 75 H C -0.462 174.833 175.328 -0.054 0.000 1.057 75 H CA -0.661 55.352 56.048 -0.059 0.000 1.264 75 H CB 2.094 31.815 29.762 -0.068 0.000 1.404 75 H HN 0.474 nan 8.280 nan 0.000 0.462 76 L N 5.717 127.084 121.223 0.241 0.000 2.328 76 L HA 0.187 4.534 4.340 0.011 0.000 0.280 76 L C -0.330 176.674 176.870 0.224 0.000 1.111 76 L CA -0.451 54.568 54.840 0.298 0.000 0.909 76 L CB -0.056 42.186 42.059 0.305 0.000 1.277 76 L HN 0.387 nan 8.230 nan 0.000 0.433 77 V N -0.212 119.826 119.914 0.207 0.000 3.049 77 V HA 0.459 4.586 4.120 0.011 0.000 0.309 77 V C -0.655 175.563 176.094 0.206 0.000 1.148 77 V CA -1.124 61.283 62.300 0.178 0.000 0.990 77 V CB 2.238 34.129 31.823 0.114 0.000 1.039 77 V HN 0.383 nan 8.190 nan 0.000 0.430 78 D N 2.203 122.734 120.400 0.220 0.000 2.344 78 D HA 0.295 4.942 4.640 0.011 0.000 0.253 78 D C 0.785 177.088 176.300 0.005 0.000 1.255 78 D CA 0.051 54.160 54.000 0.183 0.000 0.894 78 D CB 1.085 42.065 40.800 0.300 0.000 1.067 78 D HN 0.654 nan 8.370 nan 0.000 0.492 79 L N 3.679 124.821 121.223 -0.135 0.000 2.599 79 L HA 0.098 4.445 4.340 0.011 0.000 0.230 79 L C 2.104 178.908 176.870 -0.111 0.000 1.141 79 L CA 0.120 54.892 54.840 -0.113 0.000 0.877 79 L CB -0.035 41.946 42.059 -0.130 0.000 1.009 79 L HN 0.233 nan 8.230 nan 0.000 0.447 80 R N -0.717 119.707 120.500 -0.126 0.000 2.316 80 R HA 0.038 4.385 4.340 0.011 0.000 0.202 80 R C 0.113 176.397 176.300 -0.026 0.000 1.029 80 R CA 0.240 56.287 56.100 -0.087 0.000 1.018 80 R CB -0.000 30.261 30.300 -0.066 0.000 0.888 80 R HN 0.081 nan 8.270 nan 0.000 0.471 81 V N 1.575 121.490 119.914 0.001 0.000 2.370 81 V HA 0.031 4.158 4.120 0.011 0.000 0.283 81 V C 0.935 177.035 176.094 0.012 0.000 1.023 81 V CA -0.401 61.914 62.300 0.026 0.000 0.857 81 V CB 1.581 33.437 31.823 0.055 0.000 0.985 81 V HN 0.093 nan 8.190 nan 0.000 0.443 82 M N 4.243 123.850 119.600 0.011 0.000 2.082 82 M HA -0.157 4.330 4.480 0.011 0.000 0.258 82 M C 1.693 177.997 176.300 0.007 0.000 1.069 82 M CA 2.068 57.371 55.300 0.006 0.000 1.102 82 M CB -0.458 32.147 32.600 0.008 0.000 1.336 82 M HN 0.740 nan 8.290 nan 0.000 0.404 83 E N 0.107 120.317 120.200 0.017 0.000 2.130 83 E HA -0.201 4.156 4.350 0.011 0.000 0.196 83 E C 1.768 178.379 176.600 0.018 0.000 0.998 83 E CA 1.706 58.117 56.400 0.020 0.000 0.806 83 E CB -0.323 29.395 29.700 0.030 0.000 0.738 83 E HN 0.588 nan 8.360 nan 0.000 0.459 84 N N -0.378 118.335 118.700 0.021 0.000 2.171 84 N HA -0.101 4.646 4.740 0.011 0.000 0.184 84 N C 1.679 177.180 175.510 -0.015 0.000 1.021 84 N CA 0.954 54.014 53.050 0.017 0.000 0.854 84 N CB -0.620 37.887 38.487 0.033 0.000 0.994 84 N HN 0.218 nan 8.380 nan 0.000 0.426 85 C N 1.028 120.317 119.300 -0.017 0.000 2.413 85 C HA -0.021 4.446 4.460 0.011 0.000 0.276 85 C C 2.788 177.761 174.990 -0.028 0.000 1.248 85 C CA 0.304 59.307 59.018 -0.025 0.000 1.742 85 C CB -1.260 26.471 27.740 -0.015 0.000 2.017 85 C HN 0.411 nan 8.230 nan 0.000 0.481 86 L N 0.559 121.770 121.223 -0.019 0.000 2.012 86 L HA -0.205 4.142 4.340 0.011 0.000 0.210 86 L C 2.660 179.512 176.870 -0.031 0.000 1.073 86 L CA 1.661 56.490 54.840 -0.019 0.000 0.748 86 L CB -0.689 41.364 42.059 -0.009 0.000 0.891 86 L HN 0.390 nan 8.230 nan 0.000 0.431 87 K N -0.084 120.298 120.400 -0.031 0.000 2.063 87 K HA -0.178 4.149 4.320 0.011 0.000 0.208 87 K C 1.908 178.407 176.600 -0.168 0.000 1.048 87 K CA 1.880 58.138 56.287 -0.049 0.000 0.928 87 K CB -0.368 32.137 32.500 0.009 0.000 0.713 87 K HN 0.361 nan 8.250 nan 0.000 0.442 88 V N -0.999 118.791 119.914 -0.207 0.000 3.306 88 V HA -0.039 4.088 4.120 0.011 0.000 0.264 88 V C 1.701 177.694 176.094 -0.169 0.000 1.149 88 V CA 1.655 63.767 62.300 -0.313 0.000 1.143 88 V CB -0.486 31.177 31.823 -0.267 0.000 0.767 88 V HN 0.349 nan 8.190 nan 0.000 0.476 89 T N -2.904 111.595 114.554 -0.091 0.000 3.054 89 T HA 0.233 4.590 4.350 0.011 0.000 0.255 89 T C 0.592 175.278 174.700 -0.023 0.000 1.035 89 T CA 0.156 62.234 62.100 -0.038 0.000 0.941 89 T CB -0.115 68.750 68.868 -0.005 0.000 1.026 89 T HN 0.449 nan 8.240 nan 0.000 0.533 90 E N 2.040 122.221 120.200 -0.033 0.000 2.606 90 E HA 0.370 4.727 4.350 0.011 0.000 0.248 90 E C 1.402 178.000 176.600 -0.003 0.000 1.005 90 E CA 1.073 57.465 56.400 -0.013 0.000 0.946 90 E CB -0.646 29.051 29.700 -0.005 0.000 0.928 90 E HN 0.523 nan 8.360 nan 0.000 0.494 91 G N 2.972 111.771 108.800 -0.002 0.000 2.153 91 G HA2 -0.259 3.707 3.960 0.011 0.000 0.252 91 G HA3 -0.259 3.707 3.960 0.011 0.000 0.252 91 G C 0.201 175.099 174.900 -0.004 0.000 0.994 91 G CA 0.254 45.351 45.100 -0.005 0.000 0.698 91 G HN 0.515 nan 8.290 nan 0.000 0.521 92 V N 0.382 120.300 119.914 0.007 0.000 2.785 92 V HA 0.351 4.478 4.120 0.011 0.000 0.300 92 V C 1.201 177.303 176.094 0.014 0.000 1.062 92 V CA 0.063 62.373 62.300 0.016 0.000 1.029 92 V CB 1.580 33.416 31.823 0.021 0.000 1.024 92 V HN 0.247 nan 8.190 nan 0.000 0.477 93 D N 0.312 120.709 120.400 -0.005 0.000 2.232 93 D HA 0.105 4.752 4.640 0.011 0.000 0.220 93 D C 0.446 176.826 176.300 0.133 0.000 0.982 93 D CA 1.107 55.100 54.000 -0.013 0.000 0.892 93 D CB 0.197 40.877 40.800 -0.200 0.000 1.040 93 D HN 0.690 nan 8.370 nan 0.000 0.463 94 H N -0.662 118.343 119.070 -0.109 0.000 2.621 94 H HA 0.589 5.153 4.556 0.013 0.000 0.360 94 H C -0.750 174.506 175.328 -0.120 0.000 1.163 94 H CA -1.020 54.939 56.048 -0.148 0.000 1.194 94 H CB 2.670 32.319 29.762 -0.188 0.000 1.649 94 H HN -0.224 nan 8.280 nan 0.000 0.532 95 V N 2.574 122.408 119.914 -0.134 0.000 2.656 95 V HA 0.248 4.374 4.120 0.011 0.000 0.307 95 V C -1.105 174.660 176.094 -0.548 0.000 1.051 95 V CA -0.709 61.443 62.300 -0.247 0.000 0.893 95 V CB 1.584 33.204 31.823 -0.339 0.000 0.999 95 V HN 0.535 nan 8.190 nan 0.000 0.426 96 F N 2.821 122.644 119.950 -0.212 0.000 2.445 96 F HA 0.461 4.995 4.527 0.011 0.000 0.348 96 F C 0.253 175.955 175.800 -0.164 0.000 1.125 96 F CA -0.599 57.334 58.000 -0.112 0.000 0.983 96 F CB 1.432 40.390 39.000 -0.070 0.000 1.198 96 F HN 0.445 nan 8.300 nan 0.000 0.436 97 N N 4.138 122.746 118.700 -0.153 0.000 2.699 97 N HA 0.373 5.119 4.740 0.011 0.000 0.232 97 N C -0.241 175.263 175.510 -0.010 0.000 1.027 97 N CA -0.096 52.858 53.050 -0.159 0.000 0.920 97 N CB 0.548 38.840 38.487 -0.326 0.000 1.148 97 N HN 0.581 nan 8.380 nan 0.000 0.509 98 L N 1.459 122.712 121.223 0.050 0.000 2.701 98 L HA 0.505 4.852 4.340 0.011 0.000 0.238 98 L C 0.925 177.832 176.870 0.062 0.000 1.106 98 L CA -0.115 54.773 54.840 0.080 0.000 0.898 98 L CB -0.142 42.000 42.059 0.139 0.000 1.188 98 L HN 0.441 nan 8.230 nan 0.000 0.508 99 A N 1.019 123.856 122.820 0.029 0.000 2.567 99 A HA 0.512 4.839 4.320 0.011 0.000 0.240 99 A C 0.393 177.989 177.584 0.020 0.000 1.053 99 A CA 0.857 52.894 52.037 0.000 0.000 0.755 99 A CB -0.313 18.647 19.000 -0.066 0.000 0.978 99 A HN 0.342 nan 8.150 nan 0.000 0.507 100 A N 2.455 125.296 122.820 0.036 0.000 2.583 100 A HA 0.520 4.847 4.320 0.011 0.000 0.298 100 A C -1.177 176.486 177.584 0.132 0.000 1.055 100 A CA -0.588 51.506 52.037 0.094 0.000 0.714 100 A CB 0.769 19.872 19.000 0.173 0.000 1.277 100 A HN 0.811 nan 8.150 nan 0.000 0.406 101 D N 1.612 122.121 120.400 0.182 0.000 2.336 101 D HA 0.544 5.191 4.640 0.011 0.000 0.249 101 D C -0.220 176.304 176.300 0.374 0.000 1.213 101 D CA 0.393 54.552 54.000 0.266 0.000 0.870 101 D CB 0.439 41.441 40.800 0.336 0.000 1.076 101 D HN 0.707 nan 8.370 nan 0.000 0.483 102 M N 2.638 122.355 119.600 0.195 0.000 2.531 102 M HA 0.811 5.298 4.480 0.011 0.000 0.286 102 M C -0.735 175.539 176.300 -0.043 0.000 1.232 102 M CA -0.377 55.047 55.300 0.207 0.000 0.877 102 M CB 2.158 34.890 32.600 0.220 0.000 1.726 102 M HN 0.263 nan 8.290 nan 0.000 0.463 103 G N 0.020 108.893 108.800 0.122 0.000 2.427 103 G HA2 0.605 4.571 3.960 0.011 0.000 0.306 103 G HA3 0.605 4.571 3.960 0.011 0.000 0.306 103 G C -1.089 173.874 174.900 0.105 0.000 1.280 103 G CA -0.372 44.769 45.100 0.068 0.000 0.837 103 G HN 1.163 nan 8.290 nan 0.000 0.482 104 G N -1.286 107.592 108.800 0.129 0.000 2.574 104 G HA2 0.452 4.418 3.960 0.011 0.000 0.248 104 G HA3 0.452 4.418 3.960 0.011 0.000 0.248 104 G C 1.161 176.164 174.900 0.172 0.000 1.422 104 G CA -0.202 44.980 45.100 0.137 0.000 1.051 104 G HN 0.392 nan 8.290 nan 0.000 0.560 105 M N 0.453 120.184 119.600 0.218 0.000 2.213 105 M HA -0.027 4.460 4.480 0.011 0.000 0.263 105 M C 2.720 179.112 176.300 0.154 0.000 1.062 105 M CA 1.253 56.668 55.300 0.192 0.000 1.105 105 M CB -1.687 31.071 32.600 0.263 0.000 1.385 105 M HN 0.590 nan 8.290 nan 0.000 0.417 106 G N -1.398 107.612 108.800 0.350 0.000 2.479 106 G HA2 -0.246 3.721 3.960 0.011 0.000 0.220 106 G HA3 -0.246 3.721 3.960 0.011 0.000 0.220 106 G C 1.372 176.390 174.900 0.197 0.000 1.115 106 G CA 0.690 45.959 45.100 0.282 0.000 0.757 106 G HN 0.459 nan 8.290 nan 0.000 0.560 107 F N 0.850 120.810 119.950 0.016 0.000 2.537 107 F HA 0.220 4.755 4.527 0.012 0.000 0.277 107 F C 2.210 177.958 175.800 -0.087 0.000 1.013 107 F CA 0.102 58.086 58.000 -0.026 0.000 1.332 107 F CB -0.093 38.901 39.000 -0.011 0.000 1.108 107 F HN 0.065 nan 8.300 nan 0.000 0.679 108 I N 0.289 120.720 120.570 -0.232 0.000 2.361 108 I HA -0.185 3.992 4.170 0.011 0.000 0.251 108 I C 1.450 177.271 176.117 -0.493 0.000 1.133 108 I CA 1.759 62.817 61.300 -0.403 0.000 1.413 108 I CB -1.709 36.148 38.000 -0.239 0.000 1.073 108 I HN 0.424 nan 8.210 nan 0.000 0.424 109 Q N 0.825 120.399 119.800 -0.376 0.000 2.360 109 Q HA 0.090 4.437 4.340 0.011 0.000 0.202 109 Q C 1.642 177.372 176.000 -0.450 0.000 0.915 109 Q CA 0.755 56.305 55.803 -0.422 0.000 0.943 109 Q CB 0.288 28.947 28.738 -0.130 0.000 1.064 109 Q HN 0.759 nan 8.270 nan 0.000 0.511 110 S N -1.056 114.399 115.700 -0.408 0.000 2.539 110 S HA 0.194 4.671 4.470 0.011 0.000 0.221 110 S C 0.740 175.160 174.600 -0.300 0.000 0.987 110 S CA -0.403 57.635 58.200 -0.271 0.000 0.929 110 S CB 0.354 63.456 63.200 -0.163 0.000 0.832 110 S HN 0.180 nan 8.310 nan 0.000 0.492 111 N N 0.788 119.192 118.700 -0.493 0.000 2.536 111 N HA 0.238 4.984 4.740 0.011 0.000 0.286 111 N C -0.228 175.114 175.510 -0.281 0.000 1.577 111 N CA 0.034 52.851 53.050 -0.388 0.000 0.883 111 N CB 0.340 38.457 38.487 -0.617 0.000 1.390 111 N HN 0.413 nan 8.380 nan 0.000 0.491 112 H N 0.440 119.448 119.070 -0.103 0.000 2.289 112 H HA -0.100 4.463 4.556 0.011 0.000 0.294 112 H C 1.924 177.251 175.328 -0.000 0.000 1.095 112 H CA 2.388 58.412 56.048 -0.041 0.000 1.256 112 H CB 0.324 30.071 29.762 -0.025 0.000 1.359 112 H HN 0.110 nan 8.280 nan 0.000 0.487 113 S N -0.350 115.427 115.700 0.128 0.000 2.355 113 S HA -0.159 4.318 4.470 0.011 0.000 0.222 113 S C 2.370 177.042 174.600 0.120 0.000 1.031 113 S CA 1.029 59.290 58.200 0.102 0.000 0.993 113 S CB -0.418 62.820 63.200 0.064 0.000 0.859 113 S HN 0.260 nan 8.310 nan 0.000 0.453 114 V N 1.930 121.904 119.914 0.099 0.000 2.358 114 V HA -0.125 4.002 4.120 0.011 0.000 0.246 114 V C 1.867 178.078 176.094 0.196 0.000 1.047 114 V CA 1.499 63.891 62.300 0.154 0.000 1.035 114 V CB -0.449 31.457 31.823 0.139 0.000 0.658 114 V HN 0.459 nan 8.190 nan 0.000 0.452 115 I N -0.623 120.027 120.570 0.134 0.000 2.127 115 I HA -0.340 3.837 4.170 0.011 0.000 0.241 115 I C 2.552 178.770 176.117 0.167 0.000 1.075 115 I CA 2.611 64.018 61.300 0.178 0.000 1.334 115 I CB -0.305 37.773 38.000 0.131 0.000 1.040 115 I HN 0.354 nan 8.210 nan 0.000 0.405 116 M N -0.562 119.122 119.600 0.141 0.000 2.086 116 M HA -0.293 4.194 4.480 0.011 0.000 0.261 116 M C 2.467 178.809 176.300 0.070 0.000 1.067 116 M CA 2.024 57.381 55.300 0.096 0.000 1.116 116 M CB -0.312 32.340 32.600 0.087 0.000 1.348 116 M HN 0.253 nan 8.290 nan 0.000 0.407 117 Y N 1.050 121.362 120.300 0.020 0.000 2.114 117 Y HA -0.286 4.271 4.550 0.011 0.000 0.284 117 Y C 1.984 177.890 175.900 0.011 0.000 1.143 117 Y CA 2.208 60.309 58.100 0.001 0.000 1.135 117 Y CB -0.471 37.999 38.460 0.017 0.000 0.980 117 Y HN 0.329 nan 8.280 nan 0.000 0.499 118 N N 0.694 119.482 118.700 0.147 0.000 2.084 118 N HA -0.189 4.558 4.740 0.011 0.000 0.190 118 N C 1.341 176.817 175.510 -0.057 0.000 1.030 118 N CA 1.699 54.783 53.050 0.057 0.000 0.849 118 N CB -0.628 37.968 38.487 0.182 0.000 1.012 118 N HN 0.437 nan 8.380 nan 0.000 0.423 119 N N -0.092 118.617 118.700 0.016 0.000 2.216 119 N HA -0.040 4.707 4.740 0.011 0.000 0.183 119 N C 1.620 177.127 175.510 -0.004 0.000 1.017 119 N CA 1.044 54.110 53.050 0.027 0.000 0.861 119 N CB -0.852 37.692 38.487 0.096 0.000 0.986 119 N HN 0.237 nan 8.380 nan 0.000 0.428 120 T N 1.878 116.388 114.554 -0.073 0.000 2.635 120 T HA -0.123 4.234 4.350 0.011 0.000 0.267 120 T C 1.909 176.509 174.700 -0.166 0.000 1.040 120 T CA 1.135 63.142 62.100 -0.154 0.000 1.156 120 T CB -0.128 68.534 68.868 -0.344 0.000 0.863 120 T HN 0.121 nan 8.240 nan 0.000 0.430 121 M N 0.586 120.012 119.600 -0.289 0.000 2.080 121 M HA 0.011 4.498 4.480 0.011 0.000 0.260 121 M C 2.427 178.667 176.300 -0.100 0.000 1.068 121 M CA 1.452 56.600 55.300 -0.253 0.000 1.109 121 M CB -1.279 31.073 32.600 -0.413 0.000 1.342 121 M HN 0.292 nan 8.290 nan 0.000 0.405 122 I N -0.381 120.135 120.570 -0.090 0.000 2.163 122 I HA -0.297 3.880 4.170 0.011 0.000 0.243 122 I C 2.469 178.604 176.117 0.029 0.000 1.085 122 I CA 1.244 62.516 61.300 -0.046 0.000 1.347 122 I CB -0.622 37.338 38.000 -0.066 0.000 1.044 122 I HN 0.232 nan 8.210 nan 0.000 0.408 123 S N 0.463 116.213 115.700 0.083 0.000 2.368 123 S HA -0.125 4.352 4.470 0.011 0.000 0.225 123 S C 1.853 176.435 174.600 -0.030 0.000 1.030 123 S CA 1.474 59.721 58.200 0.077 0.000 0.999 123 S CB -0.329 62.932 63.200 0.102 0.000 0.844 123 S HN 0.241 nan 8.310 nan 0.000 0.459 124 F N 2.300 122.142 119.950 -0.181 0.000 2.149 124 F HA 0.075 4.608 4.527 0.011 0.000 0.294 124 F C 2.307 177.995 175.800 -0.187 0.000 1.095 124 F CA 0.597 58.472 58.000 -0.208 0.000 1.276 124 F CB -0.604 38.305 39.000 -0.152 0.000 1.023 124 F HN 0.141 nan 8.300 nan 0.000 0.480 125 N N -0.310 118.419 118.700 0.049 0.000 2.188 125 N HA -0.142 4.605 4.740 0.011 0.000 0.184 125 N C 1.915 177.402 175.510 -0.038 0.000 1.018 125 N CA 1.068 54.114 53.050 -0.006 0.000 0.858 125 N CB -0.249 38.236 38.487 -0.003 0.000 0.989 125 N HN 0.171 nan 8.380 nan 0.000 0.426 126 M N 0.482 120.073 119.600 -0.014 0.000 2.099 126 M HA -0.065 4.421 4.480 0.011 0.000 0.262 126 M C 2.199 178.517 176.300 0.031 0.000 1.067 126 M CA 0.766 56.105 55.300 0.064 0.000 1.124 126 M CB -0.898 31.801 32.600 0.164 0.000 1.353 126 M HN 0.050 nan 8.290 nan 0.000 0.410 127 I N 0.699 121.105 120.570 -0.275 0.000 2.179 127 I HA -0.259 3.918 4.170 0.011 0.000 0.242 127 I C 2.353 178.103 176.117 -0.612 0.000 1.088 127 I CA 1.721 62.527 61.300 -0.823 0.000 1.357 127 I CB -0.396 36.780 38.000 -1.373 0.000 1.051 127 I HN 0.254 nan 8.210 nan 0.000 0.409 128 E N 0.969 120.903 120.200 -0.443 0.000 2.058 128 E HA -0.209 4.148 4.350 0.011 0.000 0.194 128 E C 2.153 178.704 176.600 -0.083 0.000 0.997 128 E CA 1.846 58.159 56.400 -0.145 0.000 0.801 128 E CB -0.622 29.052 29.700 -0.044 0.000 0.746 128 E HN 0.505 nan 8.360 nan 0.000 0.450 129 A N 1.081 123.859 122.820 -0.070 0.000 1.892 129 A HA -0.178 4.149 4.320 0.011 0.000 0.218 129 A C 2.527 180.098 177.584 -0.022 0.000 1.188 129 A CA 2.814 54.830 52.037 -0.034 0.000 0.631 129 A CB -1.361 17.629 19.000 -0.015 0.000 0.822 129 A HN 0.438 nan 8.150 nan 0.000 0.447 130 A N -0.624 122.193 122.820 -0.004 0.000 1.917 130 A HA -0.236 4.091 4.320 0.011 0.000 0.219 130 A C 2.280 179.859 177.584 -0.008 0.000 1.182 130 A CA 1.987 54.047 52.037 0.039 0.000 0.633 130 A CB -0.553 18.544 19.000 0.161 0.000 0.819 130 A HN 0.590 nan 8.150 nan 0.000 0.448 131 R N -0.418 120.053 120.500 -0.049 0.000 2.070 131 R HA -0.086 4.261 4.340 0.011 0.000 0.233 131 R C 2.066 178.316 176.300 -0.082 0.000 1.137 131 R CA 1.822 57.888 56.100 -0.056 0.000 0.945 131 R CB -0.435 29.823 30.300 -0.070 0.000 0.845 131 R HN 0.538 nan 8.270 nan 0.000 0.430 132 I N 1.454 121.977 120.570 -0.079 0.000 2.194 132 I HA -0.300 3.877 4.170 0.011 0.000 0.246 132 I C 1.349 177.440 176.117 -0.044 0.000 1.093 132 I CA 1.269 62.527 61.300 -0.070 0.000 1.355 132 I CB -0.272 37.695 38.000 -0.055 0.000 1.046 132 I HN 0.235 nan 8.210 nan 0.000 0.413 133 N N 0.716 119.400 118.700 -0.026 0.000 2.383 133 N HA 0.069 4.816 4.740 0.011 0.000 0.192 133 N C 1.064 176.572 175.510 -0.004 0.000 1.141 133 N CA 0.919 53.961 53.050 -0.013 0.000 0.851 133 N CB 0.663 39.146 38.487 -0.006 0.000 0.976 133 N HN 0.449 nan 8.380 nan 0.000 0.465 134 G N 0.958 109.755 108.800 -0.006 0.000 2.176 134 G HA2 -0.279 3.687 3.960 0.011 0.000 0.252 134 G HA3 -0.279 3.687 3.960 0.011 0.000 0.252 134 G C -0.020 174.893 174.900 0.023 0.000 1.024 134 G CA -0.321 44.781 45.100 0.004 0.000 0.755 134 G HN 0.196 nan 8.290 nan 0.000 0.507 135 I N 0.159 120.749 120.570 0.033 0.000 2.710 135 I HA 0.175 4.352 4.170 0.011 0.000 0.286 135 I C 1.648 177.798 176.117 0.055 0.000 1.181 135 I CA 0.124 61.458 61.300 0.057 0.000 1.430 135 I CB 0.827 38.882 38.000 0.091 0.000 1.367 135 I HN 0.016 nan 8.210 nan 0.000 0.577 136 K N 4.615 125.052 120.400 0.061 0.000 2.202 136 K HA 0.163 4.490 4.320 0.011 0.000 0.201 136 K C 0.708 177.289 176.600 -0.032 0.000 1.051 136 K CA 0.700 57.010 56.287 0.039 0.000 0.977 136 K CB 0.117 32.663 32.500 0.076 0.000 0.792 136 K HN 0.474 nan 8.250 nan 0.000 0.469 137 R N -0.417 120.007 120.500 -0.128 0.000 2.621 137 R HA 0.313 4.660 4.340 0.011 0.000 0.284 137 R C -1.906 174.294 176.300 -0.166 0.000 0.998 137 R CA -0.523 55.413 56.100 -0.273 0.000 0.895 137 R CB 1.176 31.013 30.300 -0.771 0.000 1.195 137 R HN -0.098 nan 8.270 nan 0.000 0.450 138 F N 5.143 124.934 119.950 -0.265 0.000 2.617 138 F HA 0.413 4.948 4.527 0.012 0.000 0.325 138 F C -1.909 173.772 175.800 -0.198 0.000 1.179 138 F CA -0.927 56.933 58.000 -0.233 0.000 0.965 138 F CB 1.188 40.085 39.000 -0.171 0.000 1.232 138 F HN 0.478 nan 8.300 nan 0.000 0.461 139 F N 7.845 127.496 119.950 -0.499 0.000 2.421 139 F HA 0.543 5.077 4.527 0.011 0.000 0.337 139 F C -1.939 173.752 175.800 -0.182 0.000 1.105 139 F CA -0.855 56.973 58.000 -0.286 0.000 1.049 139 F CB 0.918 39.684 39.000 -0.391 0.000 1.139 139 F HN 0.453 nan 8.300 nan 0.000 0.479 140 Y N 5.343 124.901 120.300 -1.236 0.000 2.350 140 Y HA 0.681 5.238 4.550 0.011 0.000 0.338 140 Y C -0.936 174.205 175.900 -1.265 0.000 0.961 140 Y CA -1.413 56.164 58.100 -0.872 0.000 1.100 140 Y CB 1.344 39.637 38.460 -0.278 0.000 1.179 140 Y HN 0.846 nan 8.280 nan 0.000 0.454 141 A N 4.962 126.947 122.820 -1.393 0.000 2.376 141 A HA 0.499 4.825 4.320 0.011 0.000 0.298 141 A C 0.129 176.908 177.584 -1.342 0.000 1.271 141 A CA 0.242 51.589 52.037 -1.150 0.000 0.926 141 A CB -0.096 18.649 19.000 -0.425 0.000 1.141 141 A HN 0.747 nan 8.150 nan 0.000 0.539 142 S N 1.869 116.952 115.700 -1.028 0.000 2.623 142 S HA 0.834 5.311 4.470 0.011 0.000 0.287 142 S C 0.227 174.580 174.600 -0.413 0.000 1.123 142 S CA 0.176 58.015 58.200 -0.601 0.000 1.016 142 S CB 1.210 64.228 63.200 -0.303 0.000 1.233 142 S HN 1.443 nan 8.310 nan 0.000 0.512 143 S N -1.397 114.166 115.700 -0.229 0.000 2.547 143 S HA 0.600 5.077 4.470 0.011 0.000 0.270 143 S C 0.428 174.958 174.600 -0.117 0.000 1.150 143 S CA 0.048 58.203 58.200 -0.074 0.000 0.850 143 S CB 0.851 64.099 63.200 0.080 0.000 1.118 143 S HN 1.137 nan 8.310 nan 0.000 0.461 144 A N 1.397 124.130 122.820 -0.146 0.000 2.076 144 A HA -0.036 4.291 4.320 0.011 0.000 0.220 144 A C 2.114 179.718 177.584 0.033 0.000 1.160 144 A CA 1.916 53.864 52.037 -0.149 0.000 0.653 144 A CB -1.386 17.291 19.000 -0.538 0.000 0.801 144 A HN 0.912 nan 8.150 nan 0.000 0.455 145 C N -0.292 119.029 119.300 0.035 0.000 2.422 145 C HA -0.060 4.406 4.460 0.011 0.000 0.286 145 C C 2.486 177.445 174.990 -0.052 0.000 1.412 145 C CA 0.693 59.751 59.018 0.067 0.000 1.786 145 C CB -1.767 26.119 27.740 0.244 0.000 1.835 145 C HN 0.832 nan 8.230 nan 0.000 0.533 146 I N -1.465 118.987 120.570 -0.197 0.000 2.335 146 I HA -0.122 4.055 4.170 0.011 0.000 0.251 146 I C 0.815 176.688 176.117 -0.406 0.000 1.129 146 I CA 1.149 62.239 61.300 -0.351 0.000 1.402 146 I CB -1.098 36.621 38.000 -0.467 0.000 1.069 146 I HN 0.189 nan 8.210 nan 0.000 0.424 147 Y N 3.367 123.560 120.300 -0.178 0.000 2.578 147 Y HA 0.292 4.848 4.550 0.011 0.000 0.339 147 Y C -1.861 173.878 175.900 -0.268 0.000 1.231 147 Y CA -2.552 55.422 58.100 -0.210 0.000 1.461 147 Y CB -0.683 37.690 38.460 -0.144 0.000 1.323 147 Y HN 0.080 nan 8.280 nan 0.000 0.590 148 P HA -0.003 nan 4.420 nan 0.000 0.275 148 P C 0.216 177.227 177.300 -0.481 0.000 1.228 148 P CA -0.149 62.663 63.100 -0.480 0.000 0.786 148 P CB 0.998 32.096 31.700 -1.003 0.000 0.927 149 E N 2.118 122.128 120.200 -0.317 0.000 2.150 149 E HA -0.169 4.188 4.350 0.011 0.000 0.193 149 E C 1.357 177.887 176.600 -0.117 0.000 0.985 149 E CA 0.972 57.292 56.400 -0.134 0.000 0.814 149 E CB -0.438 29.252 29.700 -0.017 0.000 0.752 149 E HN 0.505 nan 8.360 nan 0.000 0.466 150 F N 0.372 120.336 119.950 0.023 0.000 2.451 150 F HA 0.103 4.637 4.527 0.012 0.000 0.299 150 F C 1.529 177.342 175.800 0.021 0.000 1.101 150 F CA 0.410 58.422 58.000 0.021 0.000 1.436 150 F CB -0.186 38.826 39.000 0.019 0.000 1.074 150 F HN -0.178 nan 8.300 nan 0.000 0.553 151 K N 0.327 120.572 120.400 -0.259 0.000 2.444 151 K HA 0.104 4.430 4.320 0.011 0.000 0.193 151 K C 0.488 177.049 176.600 -0.064 0.000 1.024 151 K CA 0.284 56.510 56.287 -0.101 0.000 1.077 151 K CB -0.066 32.320 32.500 -0.189 0.000 0.833 151 K HN 0.471 nan 8.250 nan 0.000 0.517 152 Q N 0.356 120.126 119.800 -0.052 0.000 2.106 152 Q HA 0.231 4.577 4.340 0.011 0.000 0.273 152 Q C 0.671 176.675 176.000 0.005 0.000 0.853 152 Q CA -0.101 55.685 55.803 -0.028 0.000 1.118 152 Q CB 0.722 29.438 28.738 -0.036 0.000 1.240 152 Q HN 0.161 nan 8.270 nan 0.000 0.445 153 L N -0.216 121.022 121.223 0.025 0.000 2.585 153 L HA 0.188 4.535 4.340 0.011 0.000 0.226 153 L C 0.518 177.407 176.870 0.031 0.000 1.113 153 L CA 0.559 55.422 54.840 0.038 0.000 0.876 153 L CB 0.419 42.514 42.059 0.060 0.000 1.072 153 L HN 0.159 nan 8.230 nan 0.000 0.468 154 E N -0.559 119.655 120.200 0.024 0.000 2.334 154 E HA 0.294 4.651 4.350 0.011 0.000 0.256 154 E C 0.517 177.125 176.600 0.014 0.000 0.958 154 E CA 0.014 56.426 56.400 0.020 0.000 0.821 154 E CB 1.290 31.002 29.700 0.019 0.000 1.269 154 E HN -0.103 nan 8.360 nan 0.000 0.413 155 T N -3.446 111.115 114.554 0.013 0.000 3.069 155 T HA 0.123 4.480 4.350 0.011 0.000 0.252 155 T C 0.679 175.381 174.700 0.004 0.000 1.053 155 T CA 0.013 62.120 62.100 0.011 0.000 0.964 155 T CB -0.177 68.701 68.868 0.016 0.000 1.005 155 T HN 0.458 nan 8.240 nan 0.000 0.532 156 T N -0.457 114.098 114.554 0.002 0.000 2.883 156 T HA 0.501 4.858 4.350 0.011 0.000 0.296 156 T C -0.748 173.950 174.700 -0.004 0.000 1.117 156 T CA -0.888 61.210 62.100 -0.002 0.000 1.006 156 T CB 1.299 70.167 68.868 0.000 0.000 1.191 156 T HN 0.067 nan 8.240 nan 0.000 0.508 157 N N 0.021 118.716 118.700 -0.010 0.000 2.727 157 N HA -0.132 4.615 4.740 0.011 0.000 0.251 157 N C 0.410 175.910 175.510 -0.017 0.000 1.040 157 N CA 0.968 54.012 53.050 -0.011 0.000 0.712 157 N CB -1.492 36.995 38.487 -0.000 0.000 0.912 157 N HN 1.136 nan 8.380 nan 0.000 0.545 158 V N -2.717 117.178 119.914 -0.032 0.000 3.111 158 V HA 0.256 4.382 4.120 0.011 0.000 0.343 158 V C 0.850 176.899 176.094 -0.076 0.000 1.417 158 V CA 0.064 62.335 62.300 -0.047 0.000 1.142 158 V CB 0.712 32.514 31.823 -0.035 0.000 1.114 158 V HN 0.379 nan 8.190 nan 0.000 0.520 159 S N 1.589 117.243 115.700 -0.077 0.000 2.548 159 S HA 0.683 5.160 4.470 0.011 0.000 0.277 159 S C -0.424 174.084 174.600 -0.154 0.000 1.315 159 S CA -0.308 57.830 58.200 -0.103 0.000 1.050 159 S CB 1.013 64.162 63.200 -0.084 0.000 0.918 159 S HN 0.473 nan 8.310 nan 0.000 0.497 160 L N 4.169 125.250 121.223 -0.236 0.000 2.301 160 L HA 0.422 4.768 4.340 0.011 0.000 0.278 160 L C 0.515 177.166 176.870 -0.365 0.000 1.022 160 L CA -0.680 53.876 54.840 -0.475 0.000 0.854 160 L CB 0.854 42.318 42.059 -0.992 0.000 1.226 160 L HN 0.778 nan 8.230 nan 0.000 0.429 161 K N 1.109 121.403 120.400 -0.177 0.000 2.154 161 K HA 0.256 4.583 4.320 0.011 0.000 0.264 161 K C 0.176 176.861 176.600 0.143 0.000 1.008 161 K CA -0.612 55.670 56.287 -0.008 0.000 0.937 161 K CB 1.585 34.101 32.500 0.025 0.000 1.002 161 K HN 0.295 nan 8.250 nan 0.000 0.469 162 E N 0.840 121.184 120.200 0.239 0.000 2.118 162 E HA -0.214 4.142 4.350 0.011 0.000 0.195 162 E C 1.819 178.618 176.600 0.331 0.000 0.992 162 E CA 2.203 58.818 56.400 0.359 0.000 0.804 162 E CB -0.126 29.750 29.700 0.293 0.000 0.741 162 E HN 0.809 nan 8.360 nan 0.000 0.458 163 S N 0.411 116.261 115.700 0.250 0.000 2.507 163 S HA -0.115 4.361 4.470 0.011 0.000 0.235 163 S C 1.144 175.890 174.600 0.243 0.000 0.988 163 S CA 0.823 59.165 58.200 0.236 0.000 0.944 163 S CB -0.063 63.243 63.200 0.177 0.000 0.762 163 S HN 0.065 nan 8.310 nan 0.000 0.526 164 D N 2.322 122.868 120.400 0.244 0.000 2.309 164 D HA 0.117 4.764 4.640 0.011 0.000 0.212 164 D C 2.054 178.493 176.300 0.231 0.000 0.968 164 D CA 1.007 55.136 54.000 0.214 0.000 0.882 164 D CB -0.483 40.383 40.800 0.110 0.000 0.918 164 D HN 0.578 nan 8.370 nan 0.000 0.503 165 A N -0.338 122.608 122.820 0.210 0.000 1.978 165 A HA -0.110 4.217 4.320 0.011 0.000 0.220 165 A C 0.408 177.732 177.584 -0.434 0.000 1.170 165 A CA 0.869 52.780 52.037 -0.209 0.000 0.636 165 A CB -0.247 18.522 19.000 -0.385 0.000 0.810 165 A HN 0.233 nan 8.150 nan 0.000 0.448 166 W N -0.935 120.417 121.300 0.086 0.000 2.883 166 W HA 0.517 5.183 4.660 0.011 0.000 0.335 166 W C -2.546 174.048 176.519 0.123 0.000 1.083 166 W CA -2.403 54.994 57.345 0.086 0.000 1.233 166 W CB 0.685 30.178 29.460 0.054 0.000 1.412 166 W HN -0.088 nan 8.180 nan 0.000 0.490 167 P HA 0.169 nan 4.420 nan 0.000 0.264 167 P C -0.430 177.026 177.300 0.261 0.000 1.183 167 P CA 0.145 63.469 63.100 0.373 0.000 0.763 167 P CB 0.492 32.361 31.700 0.281 0.000 0.807 168 A N 2.562 125.460 122.820 0.129 0.000 2.310 168 A HA 0.469 4.796 4.320 0.011 0.000 0.299 168 A C 0.184 177.756 177.584 -0.019 0.000 1.147 168 A CA -0.258 51.668 52.037 -0.186 0.000 0.818 168 A CB 0.408 19.010 19.000 -0.663 0.000 1.096 168 A HN 0.618 nan 8.150 nan 0.000 0.495 169 E N 1.589 121.733 120.200 -0.092 0.000 3.653 169 E HA 0.179 4.536 4.350 0.011 0.000 0.275 169 E C -2.842 173.706 176.600 -0.087 0.000 1.139 169 E CA -1.305 55.085 56.400 -0.017 0.000 1.227 169 E CB 1.000 30.806 29.700 0.176 0.000 1.277 169 E HN 0.534 nan 8.360 nan 0.000 0.394 170 P HA -0.057 nan 4.420 nan 0.000 0.268 170 P C 0.402 177.682 177.300 -0.032 0.000 1.205 170 P CA 0.223 63.266 63.100 -0.095 0.000 0.771 170 P CB 1.099 32.730 31.700 -0.115 0.000 0.858 171 Q N 1.251 121.050 119.800 -0.002 0.000 2.170 171 Q HA -0.115 4.232 4.340 0.011 0.000 0.203 171 Q C -0.072 175.960 176.000 0.052 0.000 0.976 171 Q CA 1.354 57.173 55.803 0.027 0.000 0.858 171 Q CB 0.244 29.007 28.738 0.041 0.000 0.907 171 Q HN 0.499 nan 8.270 nan 0.000 0.433 172 D N -2.427 118.031 120.400 0.097 0.000 2.493 172 D HA 0.269 4.915 4.640 0.011 0.000 0.239 172 D C -0.057 176.347 176.300 0.173 0.000 1.049 172 D CA 0.205 54.325 54.000 0.200 0.000 1.008 172 D CB 1.395 42.364 40.800 0.281 0.000 1.398 172 D HN 0.097 nan 8.370 nan 0.000 0.513 173 A N 0.424 123.415 122.820 0.285 0.000 1.933 173 A HA -0.225 4.102 4.320 0.011 0.000 0.218 173 A C 1.910 179.584 177.584 0.150 0.000 1.175 173 A CA 1.256 53.396 52.037 0.171 0.000 0.628 173 A CB -0.935 18.185 19.000 0.199 0.000 0.814 173 A HN 0.665 nan 8.150 nan 0.000 0.444 174 Y N 0.901 121.256 120.300 0.092 0.000 2.069 174 Y HA -0.265 4.292 4.550 0.011 0.000 0.278 174 Y C 2.421 178.345 175.900 0.039 0.000 1.175 174 Y CA 1.959 60.094 58.100 0.060 0.000 1.134 174 Y CB -0.768 37.722 38.460 0.049 0.000 0.965 174 Y HN 0.225 nan 8.280 nan 0.000 0.498 175 G N -0.363 108.440 108.800 0.005 0.000 2.403 175 G HA2 -0.226 3.740 3.960 0.011 0.000 0.216 175 G HA3 -0.226 3.740 3.960 0.011 0.000 0.216 175 G C 1.524 176.336 174.900 -0.147 0.000 1.154 175 G CA 0.823 45.857 45.100 -0.111 0.000 0.784 175 G HN 0.435 nan 8.290 nan 0.000 0.538 176 L N 0.764 121.939 121.223 -0.080 0.000 2.046 176 L HA 0.023 4.370 4.340 0.011 0.000 0.208 176 L C 2.523 179.360 176.870 -0.055 0.000 1.077 176 L CA 2.009 56.807 54.840 -0.071 0.000 0.747 176 L CB -0.539 41.502 42.059 -0.030 0.000 0.896 176 L HN 0.225 nan 8.230 nan 0.000 0.432 177 E N -0.077 120.087 120.200 -0.060 0.000 2.038 177 E HA -0.248 4.109 4.350 0.011 0.000 0.195 177 E C 2.057 178.636 176.600 -0.035 0.000 1.000 177 E CA 1.291 57.666 56.400 -0.042 0.000 0.803 177 E CB 0.038 29.711 29.700 -0.045 0.000 0.750 177 E HN 0.382 nan 8.360 nan 0.000 0.448 178 K N 0.600 120.919 120.400 -0.135 0.000 2.032 178 K HA -0.176 4.151 4.320 0.011 0.000 0.209 178 K C 2.301 178.902 176.600 0.001 0.000 1.048 178 K CA 0.644 56.897 56.287 -0.056 0.000 0.927 178 K CB -0.859 31.496 32.500 -0.241 0.000 0.712 178 K HN 0.166 nan 8.250 nan 0.000 0.441 179 L N 1.086 122.265 121.223 -0.074 0.000 2.012 179 L HA -0.131 4.215 4.340 0.011 0.000 0.210 179 L C 2.268 179.186 176.870 0.081 0.000 1.073 179 L CA 2.049 56.860 54.840 -0.048 0.000 0.748 179 L CB -0.948 40.997 42.059 -0.191 0.000 0.891 179 L HN 0.190 nan 8.230 nan 0.000 0.431 180 A N -2.069 120.805 122.820 0.090 0.000 1.933 180 A HA -0.204 4.123 4.320 0.011 0.000 0.218 180 A C 2.258 179.903 177.584 0.101 0.000 1.175 180 A CA 2.236 54.365 52.037 0.153 0.000 0.628 180 A CB -1.091 18.009 19.000 0.165 0.000 0.814 180 A HN 0.502 nan 8.150 nan 0.000 0.444 181 T N 0.102 114.668 114.554 0.020 0.000 2.821 181 T HA -0.113 4.244 4.350 0.011 0.000 0.267 181 T C 1.688 176.145 174.700 -0.405 0.000 1.046 181 T CA 1.481 63.415 62.100 -0.276 0.000 1.139 181 T CB -0.257 68.343 68.868 -0.446 0.000 0.871 181 T HN 0.664 nan 8.240 nan 0.000 0.454 182 E N 0.932 121.032 120.200 -0.166 0.000 2.058 182 E HA -0.171 4.185 4.350 0.011 0.000 0.194 182 E C 2.391 178.921 176.600 -0.118 0.000 0.997 182 E CA 0.930 57.275 56.400 -0.092 0.000 0.801 182 E CB -0.083 29.639 29.700 0.037 0.000 0.746 182 E HN 0.419 nan 8.360 nan 0.000 0.450 183 E N 0.768 120.939 120.200 -0.048 0.000 2.072 183 E HA -0.160 4.197 4.350 0.011 0.000 0.191 183 E C 2.211 178.752 176.600 -0.099 0.000 0.985 183 E CA 0.458 56.808 56.400 -0.083 0.000 0.801 183 E CB -0.314 29.418 29.700 0.053 0.000 0.750 183 E HN 0.153 nan 8.360 nan 0.000 0.452 184 L N 0.847 121.998 121.223 -0.120 0.000 2.012 184 L HA -0.201 4.145 4.340 0.011 0.000 0.210 184 L C 2.397 179.150 176.870 -0.195 0.000 1.073 184 L CA 1.760 56.487 54.840 -0.189 0.000 0.748 184 L CB -0.670 41.003 42.059 -0.643 0.000 0.891 184 L HN 0.100 nan 8.230 nan 0.000 0.431 185 C N -0.381 118.701 119.300 -0.364 0.000 2.432 185 C HA -0.156 4.311 4.460 0.011 0.000 0.277 185 C C 2.626 177.499 174.990 -0.195 0.000 1.249 185 C CA 1.075 59.882 59.018 -0.351 0.000 1.725 185 C CB -0.972 26.541 27.740 -0.379 0.000 2.028 185 C HN 0.532 nan 8.230 nan 0.000 0.477 186 K N -0.151 120.120 120.400 -0.215 0.000 2.063 186 K HA -0.176 4.151 4.320 0.011 0.000 0.208 186 K C 1.928 178.377 176.600 -0.252 0.000 1.048 186 K CA 1.424 57.561 56.287 -0.249 0.000 0.928 186 K CB -0.353 31.960 32.500 -0.312 0.000 0.713 186 K HN 0.630 nan 8.250 nan 0.000 0.442 187 H N -0.735 118.263 119.070 -0.120 0.000 2.389 187 H HA -0.099 4.464 4.556 0.011 0.000 0.299 187 H C 1.988 177.188 175.328 -0.214 0.000 1.081 187 H CA 1.350 57.299 56.048 -0.166 0.000 1.345 187 H CB -0.272 29.402 29.762 -0.147 0.000 1.393 187 H HN 0.241 nan 8.280 nan 0.000 0.520 188 Y N 1.177 121.400 120.300 -0.128 0.000 2.224 188 Y HA -0.181 4.376 4.550 0.011 0.000 0.289 188 Y C 2.634 178.476 175.900 -0.097 0.000 1.146 188 Y CA 1.389 59.459 58.100 -0.051 0.000 1.182 188 Y CB -0.395 38.020 38.460 -0.075 0.000 0.983 188 Y HN 0.268 nan 8.280 nan 0.000 0.524 189 N N -0.254 118.442 118.700 -0.007 0.000 2.142 189 N HA -0.172 4.575 4.740 0.011 0.000 0.186 189 N C 1.722 177.167 175.510 -0.109 0.000 1.023 189 N CA 1.090 54.110 53.050 -0.051 0.000 0.852 189 N CB 0.011 38.451 38.487 -0.078 0.000 0.998 189 N HN 0.239 nan 8.380 nan 0.000 0.424 190 K N 0.061 120.364 120.400 -0.162 0.000 2.025 190 K HA -0.083 4.244 4.320 0.011 0.000 0.207 190 K C 1.149 177.588 176.600 -0.269 0.000 1.049 190 K CA 1.331 57.509 56.287 -0.181 0.000 0.933 190 K CB 0.061 32.466 32.500 -0.157 0.000 0.714 190 K HN 0.217 nan 8.250 nan 0.000 0.438 191 D N -0.352 119.756 120.400 -0.487 0.000 2.162 191 D HA -0.063 4.584 4.640 0.011 0.000 0.203 191 D C 1.124 176.977 176.300 -0.745 0.000 0.967 191 D CA 1.153 54.658 54.000 -0.825 0.000 0.840 191 D CB 0.137 40.001 40.800 -1.559 0.000 0.972 191 D HN 0.147 nan 8.370 nan 0.000 0.482 192 F N -1.522 118.342 119.950 -0.143 0.000 2.746 192 F HA 0.364 4.898 4.527 0.011 0.000 0.320 192 F C 1.807 177.566 175.800 -0.069 0.000 1.097 192 F CA 0.045 57.974 58.000 -0.119 0.000 1.195 192 F CB 0.366 39.273 39.000 -0.155 0.000 1.056 192 F HN -0.007 nan 8.300 nan 0.000 0.562 193 G N 1.592 110.418 108.800 0.044 0.000 2.184 193 G HA2 -0.358 3.608 3.960 0.011 0.000 0.264 193 G HA3 -0.358 3.608 3.960 0.011 0.000 0.264 193 G C 0.447 175.374 174.900 0.045 0.000 0.975 193 G CA 0.258 45.376 45.100 0.031 0.000 0.642 193 G HN 0.451 nan 8.290 nan 0.000 0.536 194 I N 1.288 121.904 120.570 0.077 0.000 2.668 194 I HA 0.236 4.413 4.170 0.011 0.000 0.285 194 I C 0.036 176.163 176.117 0.017 0.000 1.168 194 I CA -0.375 60.956 61.300 0.051 0.000 1.424 194 I CB 0.401 38.437 38.000 0.060 0.000 1.377 194 I HN 0.024 nan 8.210 nan 0.000 0.560 195 E N 7.403 127.607 120.200 0.007 0.000 2.129 195 E HA 0.176 4.532 4.350 0.011 0.000 0.283 195 E C -0.967 175.634 176.600 0.002 0.000 1.080 195 E CA -0.104 56.294 56.400 -0.003 0.000 0.867 195 E CB 0.847 30.547 29.700 -0.000 0.000 1.056 195 E HN 0.536 nan 8.360 nan 0.000 0.404 196 C N 4.451 123.747 119.300 -0.007 0.000 2.355 196 C HA 0.505 4.972 4.460 0.011 0.000 0.332 196 C C 0.236 175.244 174.990 0.031 0.000 1.255 196 C CA -0.886 58.142 59.018 0.016 0.000 1.792 196 C CB 0.543 28.245 27.740 -0.064 0.000 2.300 196 C HN 0.445 nan 8.230 nan 0.000 0.515 197 R N 2.937 123.488 120.500 0.086 0.000 2.561 197 R HA 0.690 5.037 4.340 0.011 0.000 0.297 197 R C -1.391 174.956 176.300 0.079 0.000 0.969 197 R CA -0.467 55.720 56.100 0.145 0.000 0.879 197 R CB 1.550 32.002 30.300 0.253 0.000 1.178 197 R HN 0.696 nan 8.270 nan 0.000 0.445 198 I N 1.020 121.643 120.570 0.088 0.000 2.439 198 I HA 0.386 4.563 4.170 0.011 0.000 0.285 198 I C 0.392 176.555 176.117 0.077 0.000 1.021 198 I CA -0.726 60.545 61.300 -0.047 0.000 1.091 198 I CB 2.395 40.401 38.000 0.009 0.000 1.242 198 I HN 0.578 nan 8.210 nan 0.000 0.439 199 G N 5.046 113.853 108.800 0.011 0.000 2.416 199 G HA2 0.609 4.576 3.960 0.011 0.000 0.324 199 G HA3 0.609 4.576 3.960 0.011 0.000 0.324 199 G C -0.603 174.224 174.900 -0.122 0.000 1.194 199 G CA -0.677 44.528 45.100 0.174 0.000 0.922 199 G HN 0.520 nan 8.290 nan 0.000 0.467 200 R N 1.779 122.320 120.500 0.068 0.000 2.233 200 R HA 0.252 4.599 4.340 0.011 0.000 0.334 200 R C -0.722 175.742 176.300 0.274 0.000 1.037 200 R CA -0.517 55.601 56.100 0.030 0.000 0.920 200 R CB 0.705 31.078 30.300 0.121 0.000 1.137 200 R HN 0.340 nan 8.270 nan 0.000 0.492 201 F N 2.402 122.448 119.950 0.161 0.000 2.471 201 F HA 0.122 4.655 4.527 0.011 0.000 0.353 201 F C 1.196 177.090 175.800 0.157 0.000 1.113 201 F CA -0.355 57.768 58.000 0.205 0.000 1.262 201 F CB 0.518 39.610 39.000 0.153 0.000 1.146 201 F HN 0.296 nan 8.300 nan 0.000 0.578 202 H N 3.076 122.357 119.070 0.352 0.000 2.673 202 H HA 0.080 4.643 4.556 0.011 0.000 0.293 202 H C 0.038 175.491 175.328 0.208 0.000 1.065 202 H CA -0.692 55.489 56.048 0.222 0.000 1.236 202 H CB 0.729 30.573 29.762 0.137 0.000 1.389 202 H HN 0.513 nan 8.280 nan 0.000 0.481 203 N N 3.062 121.934 118.700 0.287 0.000 2.684 203 N HA -0.186 4.560 4.740 0.011 0.000 0.284 203 N C -0.389 175.369 175.510 0.413 0.000 1.067 203 N CA 0.187 53.435 53.050 0.329 0.000 0.791 203 N CB -0.513 38.162 38.487 0.313 0.000 0.934 203 N HN 0.492 nan 8.380 nan 0.000 0.566 204 I N 3.322 124.072 120.570 0.300 0.000 2.496 204 I HA 0.072 4.249 4.170 0.011 0.000 0.285 204 I C 0.848 177.190 176.117 0.375 0.000 1.080 204 I CA -0.167 61.259 61.300 0.209 0.000 1.404 204 I CB -0.536 37.416 38.000 -0.081 0.000 1.403 204 I HN 0.240 nan 8.210 nan 0.000 0.539 205 Y N 3.420 123.829 120.300 0.182 0.000 2.602 205 Y HA 0.952 5.509 4.550 0.012 0.000 0.342 205 Y C 0.048 175.956 175.900 0.013 0.000 1.029 205 Y CA -1.222 56.905 58.100 0.044 0.000 1.080 205 Y CB 1.817 40.293 38.460 0.027 0.000 1.284 205 Y HN 0.855 nan 8.280 nan 0.000 0.485 206 G N 0.341 109.022 108.800 -0.199 0.000 2.352 206 G HA2 0.330 4.297 3.960 0.011 0.000 0.302 206 G HA3 0.330 4.297 3.960 0.011 0.000 0.302 206 G C -3.527 171.101 174.900 -0.453 0.000 1.370 206 G CA -1.347 43.546 45.100 -0.344 0.000 0.918 206 G HN 0.520 nan 8.290 nan 0.000 0.610 207 P HA 0.372 nan 4.420 nan 0.000 0.266 207 P C 0.285 176.843 177.300 -1.237 0.000 1.193 207 P CA 0.625 62.866 63.100 -1.432 0.000 0.770 207 P CB -0.020 30.896 31.700 -1.306 0.000 0.836 208 F N -1.480 117.216 119.950 -2.091 0.000 2.705 208 F HA -0.175 4.358 4.527 0.010 0.000 0.413 208 F C 1.167 176.638 175.800 -0.549 0.000 0.588 208 F CA 1.043 58.366 58.000 -1.129 0.000 1.187 208 F CB -2.706 36.013 39.000 -0.468 0.000 1.737 208 F HN 0.424 nan 8.300 nan 0.000 0.285 209 G N 1.010 109.416 108.800 -0.657 0.000 2.432 209 G HA2 0.396 4.363 3.960 0.011 0.000 0.257 209 G HA3 0.396 4.363 3.960 0.011 0.000 0.257 209 G C 0.257 175.083 174.900 -0.122 0.000 1.238 209 G CA 0.306 44.857 45.100 -0.915 0.000 0.838 209 G HN 0.168 nan 8.290 nan 0.000 0.547 210 T N 2.386 116.898 114.554 -0.071 0.000 2.923 210 T HA 0.002 4.359 4.350 0.011 0.000 0.304 210 T C 0.863 175.621 174.700 0.095 0.000 1.044 210 T CA 0.845 62.965 62.100 0.034 0.000 1.141 210 T CB 0.354 69.195 68.868 -0.046 0.000 1.023 210 T HN 0.776 nan 8.240 nan 0.000 0.533 211 W N 2.888 124.168 121.300 -0.033 0.000 2.355 211 W HA 0.310 4.976 4.660 0.010 0.000 0.303 211 W C -0.065 176.358 176.519 -0.160 0.000 0.939 211 W CA -0.678 56.622 57.345 -0.076 0.000 1.377 211 W CB 0.134 29.580 29.460 -0.024 0.000 1.048 211 W HN 0.688 nan 8.180 nan 0.000 0.542 212 K N -0.771 119.216 120.400 -0.688 0.000 2.571 212 K HA 0.614 4.941 4.320 0.011 0.000 0.289 212 K C 0.630 176.959 176.600 -0.452 0.000 1.028 212 K CA -0.394 55.494 56.287 -0.665 0.000 0.895 212 K CB 1.421 33.185 32.500 -1.226 0.000 1.534 212 K HN 0.004 nan 8.250 nan 0.000 0.421 213 G N -1.008 107.615 108.800 -0.295 0.000 2.195 213 G HA2 -0.032 3.935 3.960 0.011 0.000 0.246 213 G HA3 -0.032 3.935 3.960 0.011 0.000 0.246 213 G C 0.851 175.701 174.900 -0.084 0.000 0.984 213 G CA 0.668 45.663 45.100 -0.175 0.000 0.633 213 G HN 1.853 nan 8.290 nan 0.000 0.525 214 G N -0.997 107.771 108.800 -0.054 0.000 2.352 214 G HA2 -0.189 3.778 3.960 0.011 0.000 0.204 214 G HA3 -0.189 3.778 3.960 0.011 0.000 0.204 214 G C 0.834 175.773 174.900 0.066 0.000 1.004 214 G CA 0.770 45.897 45.100 0.046 0.000 0.648 214 G HN 0.905 nan 8.290 nan 0.000 0.491 215 R N 1.262 121.739 120.500 -0.038 0.000 2.317 215 R HA 0.194 4.541 4.340 0.011 0.000 0.208 215 R C 0.877 177.165 176.300 -0.020 0.000 0.914 215 R CA 0.457 56.517 56.100 -0.066 0.000 1.060 215 R CB 0.131 30.271 30.300 -0.267 0.000 1.015 215 R HN 0.641 nan 8.270 nan 0.000 0.498 216 E N 1.900 122.086 120.200 -0.023 0.000 2.398 216 E HA 0.024 4.380 4.350 0.011 0.000 0.263 216 E C -0.665 175.953 176.600 0.031 0.000 1.046 216 E CA 0.210 56.603 56.400 -0.012 0.000 0.908 216 E CB 0.902 30.585 29.700 -0.028 0.000 0.963 216 E HN -0.189 nan 8.360 nan 0.000 0.431 217 K N 0.720 121.135 120.400 0.025 0.000 2.209 217 K HA 0.441 4.768 4.320 0.011 0.000 0.238 217 K C 1.089 177.662 176.600 -0.045 0.000 1.028 217 K CA 0.242 56.556 56.287 0.046 0.000 0.935 217 K CB 0.761 33.320 32.500 0.097 0.000 1.162 217 K HN 0.612 nan 8.250 nan 0.000 0.485 218 A N 1.093 123.850 122.820 -0.105 0.000 1.908 218 A HA -0.070 4.256 4.320 0.011 0.000 0.218 218 A C -0.874 176.340 177.584 -0.617 0.000 1.181 218 A CA 1.517 53.304 52.037 -0.417 0.000 0.627 218 A CB -1.436 17.231 19.000 -0.555 0.000 0.818 218 A HN 0.589 nan 8.150 nan 0.000 0.445 219 P HA -0.146 nan 4.420 nan 0.000 0.215 219 P C 1.780 178.989 177.300 -0.153 0.000 1.157 219 P CA 2.090 64.864 63.100 -0.544 0.000 0.868 219 P CB -0.112 31.235 31.700 -0.590 0.000 0.788 220 A N -0.339 122.447 122.820 -0.057 0.000 1.930 220 A HA -0.041 4.286 4.320 0.011 0.000 0.217 220 A C 2.288 179.933 177.584 0.102 0.000 1.175 220 A CA 1.863 53.940 52.037 0.067 0.000 0.627 220 A CB -1.569 17.496 19.000 0.108 0.000 0.815 220 A HN 0.179 nan 8.150 nan 0.000 0.443 221 A N -0.972 121.884 122.820 0.059 0.000 1.930 221 A HA 0.048 4.375 4.320 0.011 0.000 0.217 221 A C 1.875 179.591 177.584 0.220 0.000 1.175 221 A CA 1.450 53.534 52.037 0.078 0.000 0.627 221 A CB -0.656 18.334 19.000 -0.016 0.000 0.815 221 A HN 0.415 nan 8.150 nan 0.000 0.443 222 F N -0.044 119.906 119.950 -0.001 0.000 2.146 222 F HA -0.143 4.391 4.527 0.011 0.000 0.298 222 F C 2.735 178.682 175.800 0.246 0.000 1.096 222 F CA 0.166 58.299 58.000 0.221 0.000 1.275 222 F CB -1.427 37.703 39.000 0.217 0.000 1.008 222 F HN 0.260 nan 8.300 nan 0.000 0.480 223 C N -0.143 119.352 119.300 0.325 0.000 2.413 223 C HA -0.188 4.279 4.460 0.011 0.000 0.278 223 C C 2.923 177.916 174.990 0.005 0.000 1.224 223 C CA 1.004 60.136 59.018 0.191 0.000 1.732 223 C CB -1.091 26.702 27.740 0.088 0.000 2.050 223 C HN 0.409 nan 8.230 nan 0.000 0.463 224 R N 1.122 121.631 120.500 0.015 0.000 2.094 224 R HA -0.201 4.146 4.340 0.011 0.000 0.239 224 R C 2.243 178.565 176.300 0.036 0.000 1.137 224 R CA 1.876 57.988 56.100 0.019 0.000 0.943 224 R CB -0.293 30.084 30.300 0.128 0.000 0.850 224 R HN 0.556 nan 8.270 nan 0.000 0.433 225 K N -0.300 120.097 120.400 -0.005 0.000 2.032 225 K HA -0.141 4.186 4.320 0.011 0.000 0.209 225 K C 2.122 178.748 176.600 0.043 0.000 1.048 225 K CA 1.557 57.754 56.287 -0.151 0.000 0.927 225 K CB -0.229 31.854 32.500 -0.696 0.000 0.712 225 K HN 0.252 nan 8.250 nan 0.000 0.441 226 A N 1.484 124.498 122.820 0.323 0.000 1.940 226 A HA -0.245 4.082 4.320 0.011 0.000 0.219 226 A C 1.957 179.655 177.584 0.190 0.000 1.176 226 A CA 1.509 53.764 52.037 0.362 0.000 0.631 226 A CB -0.443 18.791 19.000 0.390 0.000 0.814 226 A HN 0.358 nan 8.150 nan 0.000 0.446 227 Q N -1.124 118.729 119.800 0.088 0.000 2.378 227 Q HA -0.040 4.306 4.340 0.011 0.000 0.205 227 Q C 1.246 177.268 176.000 0.037 0.000 0.954 227 Q CA 1.419 57.231 55.803 0.015 0.000 0.901 227 Q CB 0.017 28.663 28.738 -0.154 0.000 0.981 227 Q HN 0.843 nan 8.270 nan 0.000 0.483 228 T N -4.431 110.154 114.554 0.052 0.000 3.144 228 T HA 0.253 4.609 4.350 0.011 0.000 0.290 228 T C 0.289 175.003 174.700 0.023 0.000 0.966 228 T CA -0.458 61.673 62.100 0.051 0.000 0.907 228 T CB 0.610 69.551 68.868 0.122 0.000 1.152 228 T HN -0.174 nan 8.240 nan 0.000 0.532 229 S N 2.189 117.900 115.700 0.019 0.000 2.537 229 S HA 0.454 4.930 4.470 0.011 0.000 0.275 229 S C 1.444 176.049 174.600 0.009 0.000 1.272 229 S CA -0.240 57.957 58.200 -0.005 0.000 1.050 229 S CB 1.588 64.787 63.200 -0.003 0.000 0.961 229 S HN 0.616 nan 8.310 nan 0.000 0.496 230 T N -0.642 113.909 114.554 -0.006 0.000 3.021 230 T HA 0.117 4.474 4.350 0.011 0.000 0.245 230 T C 0.443 175.141 174.700 -0.005 0.000 1.028 230 T CA 0.368 62.465 62.100 -0.004 0.000 1.139 230 T CB -0.065 68.796 68.868 -0.013 0.000 0.884 230 T HN 0.442 nan 8.240 nan 0.000 0.457 231 D N 1.251 121.643 120.400 -0.014 0.000 2.455 231 D HA 0.191 4.837 4.640 0.011 0.000 0.228 231 D C 0.928 177.218 176.300 -0.017 0.000 1.070 231 D CA 0.225 54.212 54.000 -0.021 0.000 0.881 231 D CB 0.991 41.767 40.800 -0.039 0.000 1.087 231 D HN 0.543 nan 8.370 nan 0.000 0.498 232 R N -0.511 119.984 120.500 -0.008 0.000 2.716 232 R HA 0.342 4.689 4.340 0.011 0.000 0.271 232 R C -1.680 174.651 176.300 0.050 0.000 1.028 232 R CA -0.759 55.353 56.100 0.020 0.000 0.883 232 R CB 0.578 30.870 30.300 -0.013 0.000 1.250 232 R HN -0.148 nan 8.270 nan 0.000 0.465 233 F N 1.811 121.704 119.950 -0.095 0.000 2.371 233 F HA 0.338 4.871 4.527 0.011 0.000 0.363 233 F C -0.089 175.601 175.800 -0.183 0.000 1.122 233 F CA -0.416 57.487 58.000 -0.160 0.000 1.129 233 F CB 1.231 40.102 39.000 -0.216 0.000 1.173 233 F HN 0.473 nan 8.300 nan 0.000 0.489 234 E N 7.096 127.045 120.200 -0.417 0.000 2.289 234 E HA 0.243 4.600 4.350 0.011 0.000 0.278 234 E C -0.612 175.714 176.600 -0.458 0.000 1.032 234 E CA -0.351 55.870 56.400 -0.298 0.000 0.854 234 E CB 1.561 31.127 29.700 -0.223 0.000 1.046 234 E HN 0.650 nan 8.360 nan 0.000 0.409 235 M N 3.584 123.016 119.600 -0.280 0.000 2.326 235 M HA 0.254 4.741 4.480 0.011 0.000 0.292 235 M C -1.648 174.700 176.300 0.081 0.000 1.081 235 M CA -0.782 54.412 55.300 -0.176 0.000 0.919 235 M CB 1.240 33.788 32.600 -0.087 0.000 1.634 235 M HN 0.458 nan 8.290 nan 0.000 0.451 236 W N 4.277 125.633 121.300 0.093 0.000 2.308 236 W HA 0.490 5.157 4.660 0.011 0.000 0.324 236 W C 0.790 177.403 176.519 0.157 0.000 1.387 236 W CA 0.949 58.357 57.345 0.105 0.000 1.250 236 W CB -0.843 28.681 29.460 0.107 0.000 1.257 236 W HN 0.953 nan 8.180 nan 0.000 0.554 237 G N 3.513 112.515 108.800 0.337 0.000 2.728 237 G HA2 -0.251 3.715 3.960 0.011 0.000 0.294 237 G HA3 -0.251 3.715 3.960 0.011 0.000 0.294 237 G C 0.218 175.250 174.900 0.220 0.000 1.342 237 G CA -0.040 45.199 45.100 0.233 0.000 0.866 237 G HN 0.522 nan 8.290 nan 0.000 0.534 238 D N -0.393 120.043 120.400 0.061 0.000 2.340 238 D HA 0.368 5.015 4.640 0.011 0.000 0.220 238 D C 1.923 178.056 176.300 -0.278 0.000 1.039 238 D CA 1.324 55.192 54.000 -0.220 0.000 0.866 238 D CB -0.262 40.443 40.800 -0.158 0.000 0.913 238 D HN 2.265 nan 8.370 nan 0.000 0.523 239 G N 0.553 109.416 108.800 0.103 0.000 2.234 239 G HA2 -0.347 3.620 3.960 0.011 0.000 0.260 239 G HA3 -0.347 3.620 3.960 0.011 0.000 0.260 239 G C 1.043 176.020 174.900 0.128 0.000 0.987 239 G CA 0.501 45.732 45.100 0.218 0.000 0.625 239 G HN 0.433 nan 8.290 nan 0.000 0.532 240 L N 1.602 122.856 121.223 0.052 0.000 2.313 240 L HA 0.092 4.439 4.340 0.011 0.000 0.214 240 L C 2.012 178.920 176.870 0.063 0.000 1.119 240 L CA 0.896 55.763 54.840 0.044 0.000 0.809 240 L CB -0.404 41.660 42.059 0.008 0.000 0.933 240 L HN 0.638 nan 8.230 nan 0.000 0.449 241 Q N 2.228 122.079 119.800 0.085 0.000 2.361 241 Q HA 0.072 4.418 4.340 0.011 0.000 0.276 241 Q C -0.237 175.814 176.000 0.084 0.000 1.022 241 Q CA 0.309 56.161 55.803 0.082 0.000 0.898 241 Q CB 0.598 29.398 28.738 0.102 0.000 1.246 241 Q HN 0.189 nan 8.270 nan 0.000 0.410 242 T N 0.981 115.561 114.554 0.044 0.000 2.912 242 T HA 0.880 5.237 4.350 0.011 0.000 0.288 242 T C -0.261 174.407 174.700 -0.054 0.000 1.030 242 T CA -1.058 61.051 62.100 0.015 0.000 1.020 242 T CB 2.042 70.911 68.868 0.001 0.000 1.056 242 T HN 0.596 nan 8.240 nan 0.000 0.480 243 R N 0.489 120.895 120.500 -0.156 0.000 2.734 243 R HA 0.674 5.021 4.340 0.011 0.000 0.271 243 R C -0.814 175.201 176.300 -0.475 0.000 1.021 243 R CA -0.758 55.104 56.100 -0.398 0.000 0.893 243 R CB 1.811 31.615 30.300 -0.825 0.000 1.244 243 R HN 0.995 nan 8.270 nan 0.000 0.464 244 S N 0.126 115.549 115.700 -0.462 0.000 2.638 244 S HA 0.836 5.313 4.470 0.011 0.000 0.298 244 S C -0.747 173.550 174.600 -0.506 0.000 1.111 244 S CA -0.549 57.435 58.200 -0.360 0.000 1.027 244 S CB 1.078 64.203 63.200 -0.125 0.000 1.064 244 S HN 0.322 nan 8.310 nan 0.000 0.525 245 F N -0.031 119.982 119.950 0.105 0.000 2.556 245 F HA 0.517 5.051 4.527 0.011 0.000 0.314 245 F C 0.110 176.148 175.800 0.397 0.000 1.106 245 F CA -0.578 57.537 58.000 0.193 0.000 0.911 245 F CB 2.613 41.577 39.000 -0.061 0.000 1.190 245 F HN 0.548 nan 8.300 nan 0.000 0.448 246 T N 3.378 118.309 114.554 0.628 0.000 2.786 246 T HA 0.315 4.672 4.350 0.011 0.000 0.283 246 T C -0.816 173.914 174.700 0.051 0.000 0.992 246 T CA -0.418 61.891 62.100 0.349 0.000 0.954 246 T CB 0.560 69.543 68.868 0.192 0.000 0.934 246 T HN 0.345 nan 8.240 nan 0.000 0.440 247 F N 3.830 123.616 119.950 -0.273 0.000 2.529 247 F HA 0.222 4.755 4.527 0.011 0.000 0.365 247 F C 1.433 176.967 175.800 -0.444 0.000 1.102 247 F CA -1.133 56.426 58.000 -0.735 0.000 1.271 247 F CB 0.364 39.091 39.000 -0.455 0.000 1.120 247 F HN 0.544 nan 8.300 nan 0.000 0.579 248 I N 3.755 123.583 120.570 -1.236 0.000 2.145 248 I HA -0.351 3.826 4.170 0.011 0.000 0.244 248 I C 1.780 177.432 176.117 -0.776 0.000 1.075 248 I CA 1.904 62.565 61.300 -1.064 0.000 1.332 248 I CB -0.539 36.663 38.000 -1.331 0.000 1.033 248 I HN 0.692 nan 8.210 nan 0.000 0.410 249 D N 0.383 120.382 120.400 -0.667 0.000 2.149 249 D HA -0.198 4.449 4.640 0.011 0.000 0.198 249 D C 2.156 178.456 176.300 -0.000 0.000 0.990 249 D CA 1.519 55.430 54.000 -0.149 0.000 0.839 249 D CB -0.283 40.647 40.800 0.216 0.000 0.948 249 D HN 0.570 nan 8.370 nan 0.000 0.460 250 E N -0.134 120.139 120.200 0.122 0.000 2.072 250 E HA -0.105 4.252 4.350 0.011 0.000 0.190 250 E C 2.193 178.898 176.600 0.175 0.000 0.982 250 E CA 0.387 56.949 56.400 0.271 0.000 0.803 250 E CB -0.211 29.692 29.700 0.338 0.000 0.755 250 E HN 0.249 nan 8.360 nan 0.000 0.453 251 C N 0.939 120.205 119.300 -0.057 0.000 2.367 251 C HA -0.194 4.273 4.460 0.011 0.000 0.276 251 C C 2.736 177.595 174.990 -0.219 0.000 1.195 251 C CA 1.106 60.004 59.018 -0.200 0.000 1.756 251 C CB -0.925 26.501 27.740 -0.524 0.000 2.046 251 C HN 0.210 nan 8.230 nan 0.000 0.453 252 V N 0.727 120.462 119.914 -0.298 0.000 2.282 252 V HA -0.218 3.908 4.120 0.011 0.000 0.249 252 V C 2.512 178.456 176.094 -0.251 0.000 1.057 252 V CA 2.640 64.761 62.300 -0.299 0.000 1.032 252 V CB -0.958 30.691 31.823 -0.291 0.000 0.645 252 V HN 0.673 nan 8.190 nan 0.000 0.447 253 E N 0.712 120.800 120.200 -0.188 0.000 2.058 253 E HA -0.161 4.196 4.350 0.011 0.000 0.194 253 E C 2.217 178.487 176.600 -0.551 0.000 0.997 253 E CA 1.819 58.045 56.400 -0.290 0.000 0.801 253 E CB -0.970 28.632 29.700 -0.163 0.000 0.746 253 E HN 0.481 nan 8.360 nan 0.000 0.450 254 G N 0.100 108.595 108.800 -0.508 0.000 2.446 254 G HA2 -0.269 3.697 3.960 0.011 0.000 0.217 254 G HA3 -0.269 3.697 3.960 0.011 0.000 0.217 254 G C 1.779 176.596 174.900 -0.139 0.000 1.168 254 G CA 1.206 46.094 45.100 -0.353 0.000 0.771 254 G HN 0.271 nan 8.290 nan 0.000 0.551 255 V N 1.013 120.843 119.914 -0.140 0.000 2.282 255 V HA -0.188 3.939 4.120 0.011 0.000 0.249 255 V C 2.946 178.902 176.094 -0.229 0.000 1.057 255 V CA 1.765 63.892 62.300 -0.289 0.000 1.032 255 V CB -0.434 31.085 31.823 -0.506 0.000 0.645 255 V HN 0.365 nan 8.190 nan 0.000 0.447 256 L N -0.855 120.235 121.223 -0.222 0.000 2.027 256 L HA -0.147 4.200 4.340 0.011 0.000 0.206 256 L C 2.763 179.703 176.870 0.118 0.000 1.074 256 L CA 1.668 56.463 54.840 -0.076 0.000 0.745 256 L CB -0.698 41.295 42.059 -0.109 0.000 0.898 256 L HN 0.220 nan 8.230 nan 0.000 0.433 257 R N -0.096 120.358 120.500 -0.077 0.000 2.091 257 R HA -0.195 4.152 4.340 0.011 0.000 0.238 257 R C 2.228 178.568 176.300 0.066 0.000 1.136 257 R CA 1.273 57.335 56.100 -0.064 0.000 0.959 257 R CB -0.556 29.560 30.300 -0.307 0.000 0.856 257 R HN 0.158 nan 8.270 nan 0.000 0.437 258 L N 0.560 121.834 121.223 0.084 0.000 2.046 258 L HA -0.155 4.192 4.340 0.011 0.000 0.208 258 L C 1.873 178.899 176.870 0.262 0.000 1.077 258 L CA 1.956 56.917 54.840 0.201 0.000 0.747 258 L CB -0.484 41.729 42.059 0.257 0.000 0.896 258 L HN 0.096 nan 8.230 nan 0.000 0.432 259 T N -0.132 114.589 114.554 0.277 0.000 2.896 259 T HA -0.124 4.232 4.350 0.011 0.000 0.263 259 T C 1.652 176.602 174.700 0.416 0.000 1.050 259 T CA 1.359 63.657 62.100 0.330 0.000 1.140 259 T CB -0.147 68.888 68.868 0.277 0.000 0.877 259 T HN 0.526 nan 8.240 nan 0.000 0.457 260 K N 2.160 122.874 120.400 0.524 0.000 2.432 260 K HA 0.074 4.401 4.320 0.011 0.000 0.196 260 K C 1.379 178.131 176.600 0.254 0.000 1.038 260 K CA 0.343 56.893 56.287 0.439 0.000 0.986 260 K CB -0.129 32.558 32.500 0.311 0.000 0.782 260 K HN 0.348 nan 8.250 nan 0.000 0.485 261 S N 0.752 116.585 115.700 0.222 0.000 2.626 261 S HA 0.022 4.499 4.470 0.011 0.000 0.257 261 S C 0.321 175.031 174.600 0.183 0.000 1.288 261 S CA -0.265 58.042 58.200 0.179 0.000 0.980 261 S CB 0.839 64.159 63.200 0.200 0.000 0.975 261 S HN 0.174 nan 8.310 nan 0.000 0.577 262 D N -0.545 119.957 120.400 0.171 0.000 2.349 262 D HA 0.230 4.877 4.640 0.011 0.000 0.214 262 D C -0.529 175.877 176.300 0.176 0.000 1.063 262 D CA 0.089 54.176 54.000 0.146 0.000 0.847 262 D CB -0.253 40.614 40.800 0.111 0.000 0.933 262 D HN 0.468 nan 8.370 nan 0.000 0.513 263 F N 1.439 121.435 119.950 0.077 0.000 2.445 263 F HA 0.191 4.724 4.527 0.011 0.000 0.359 263 F C 1.429 177.274 175.800 0.075 0.000 1.101 263 F CA -0.227 57.818 58.000 0.074 0.000 1.177 263 F CB 0.622 39.675 39.000 0.088 0.000 1.110 263 F HN -0.323 nan 8.300 nan 0.000 0.522 264 R N 2.345 122.525 120.500 -0.532 0.000 2.290 264 R HA 0.092 4.439 4.340 0.011 0.000 0.197 264 R C -0.028 176.035 176.300 -0.394 0.000 0.913 264 R CA 0.130 56.020 56.100 -0.350 0.000 1.040 264 R CB 0.250 30.380 30.300 -0.284 0.000 0.992 264 R HN 0.553 nan 8.270 nan 0.000 0.500 265 E N 0.983 120.743 120.200 -0.733 0.000 2.250 265 E HA 0.268 4.624 4.350 0.011 0.000 0.265 265 E C -2.491 174.151 176.600 0.070 0.000 1.033 265 E CA -2.809 53.411 56.400 -0.300 0.000 0.888 265 E CB 0.204 29.741 29.700 -0.272 0.000 1.151 265 E HN -0.159 nan 8.360 nan 0.000 0.412 266 P HA 0.025 nan 4.420 nan 0.000 0.265 266 P C -0.718 176.767 177.300 0.309 0.000 1.193 266 P CA 0.158 63.370 63.100 0.186 0.000 0.765 266 P CB 0.476 32.246 31.700 0.118 0.000 0.823 267 V N 3.844 123.939 119.914 0.302 0.000 2.588 267 V HA 0.238 4.365 4.120 0.011 0.000 0.304 267 V C 0.087 176.356 176.094 0.292 0.000 1.042 267 V CA -0.963 61.517 62.300 0.300 0.000 0.877 267 V CB 1.744 33.744 31.823 0.295 0.000 0.996 267 V HN 0.449 nan 8.190 nan 0.000 0.425 268 N N 4.258 123.140 118.700 0.302 0.000 2.365 268 N HA 0.122 4.868 4.740 0.011 0.000 0.265 268 N C -0.534 175.169 175.510 0.322 0.000 1.288 268 N CA 0.573 53.830 53.050 0.346 0.000 0.869 268 N CB 0.578 39.204 38.487 0.232 0.000 1.071 268 N HN 0.555 nan 8.380 nan 0.000 0.480 269 I N 1.555 122.385 120.570 0.432 0.000 2.371 269 I HA 0.420 4.597 4.170 0.011 0.000 0.282 269 I C 0.585 176.937 176.117 0.392 0.000 1.031 269 I CA -0.479 61.084 61.300 0.438 0.000 1.180 269 I CB 1.289 39.629 38.000 0.567 0.000 1.336 269 I HN 0.416 nan 8.210 nan 0.000 0.467 270 G N 3.103 112.019 108.800 0.193 0.000 2.716 270 G HA2 0.260 4.227 3.960 0.011 0.000 0.299 270 G HA3 0.260 4.227 3.960 0.011 0.000 0.299 270 G C -1.123 173.746 174.900 -0.052 0.000 1.450 270 G CA -0.498 44.626 45.100 0.040 0.000 0.968 270 G HN 0.389 nan 8.290 nan 0.000 0.566 271 S N -0.041 115.661 115.700 0.003 0.000 2.572 271 S HA 0.316 4.793 4.470 0.011 0.000 0.279 271 S C 0.851 175.400 174.600 -0.085 0.000 1.341 271 S CA 0.550 58.742 58.200 -0.014 0.000 1.043 271 S CB 0.830 64.077 63.200 0.079 0.000 0.887 271 S HN 0.729 nan 8.310 nan 0.000 0.516 272 D N 1.968 122.316 120.400 -0.086 0.000 2.463 272 D HA 0.107 4.754 4.640 0.011 0.000 0.224 272 D C 0.104 176.367 176.300 -0.062 0.000 1.174 272 D CA -0.226 53.717 54.000 -0.095 0.000 0.829 272 D CB -0.185 40.553 40.800 -0.102 0.000 0.993 272 D HN 0.647 nan 8.370 nan 0.000 0.497 273 E N 1.063 121.242 120.200 -0.035 0.000 1.963 273 E HA 0.129 4.485 4.350 0.011 0.000 0.274 273 E C -0.622 175.971 176.600 -0.012 0.000 1.061 273 E CA -0.415 55.978 56.400 -0.012 0.000 0.847 273 E CB 0.439 30.148 29.700 0.014 0.000 1.083 273 E HN 0.197 nan 8.360 nan 0.000 0.402 274 M N 5.995 125.580 119.600 -0.025 0.000 2.144 274 M HA 0.246 4.733 4.480 0.011 0.000 0.356 274 M C -0.940 175.359 176.300 -0.002 0.000 1.217 274 M CA -0.627 54.651 55.300 -0.037 0.000 1.087 274 M CB 0.820 33.394 32.600 -0.043 0.000 1.609 274 M HN 0.363 nan 8.290 nan 0.000 0.467 275 V N 2.283 122.208 119.914 0.019 0.000 2.914 275 V HA 0.797 4.924 4.120 0.011 0.000 0.314 275 V C -0.240 175.906 176.094 0.087 0.000 1.084 275 V CA -0.803 61.539 62.300 0.069 0.000 0.963 275 V CB 1.501 33.398 31.823 0.124 0.000 1.025 275 V HN 0.911 nan 8.190 nan 0.000 0.432 276 S N 3.805 119.559 115.700 0.089 0.000 2.652 276 S HA 0.425 4.901 4.470 0.011 0.000 0.270 276 S C 0.970 175.676 174.600 0.177 0.000 1.243 276 S CA -0.757 57.511 58.200 0.112 0.000 0.999 276 S CB 1.162 64.414 63.200 0.086 0.000 0.973 276 S HN 0.727 nan 8.310 nan 0.000 0.544 277 M N 1.547 121.283 119.600 0.228 0.000 2.175 277 M HA -0.041 4.446 4.480 0.011 0.000 0.264 277 M C 1.647 178.156 176.300 0.349 0.000 1.063 277 M CA 1.145 56.656 55.300 0.351 0.000 1.119 277 M CB -2.049 30.820 32.600 0.449 0.000 1.377 277 M HN 0.668 nan 8.290 nan 0.000 0.415 278 N N 0.918 119.757 118.700 0.231 0.000 2.061 278 N HA -0.188 4.559 4.740 0.011 0.000 0.193 278 N C 1.672 177.216 175.510 0.056 0.000 1.030 278 N CA 1.435 54.566 53.050 0.135 0.000 0.856 278 N CB -0.416 38.145 38.487 0.122 0.000 1.023 278 N HN 0.479 nan 8.380 nan 0.000 0.424 279 E N 0.512 120.750 120.200 0.063 0.000 2.070 279 E HA -0.204 4.153 4.350 0.011 0.000 0.197 279 E C 1.984 178.588 176.600 0.006 0.000 1.004 279 E CA 1.348 57.762 56.400 0.023 0.000 0.805 279 E CB -0.142 29.580 29.700 0.037 0.000 0.744 279 E HN 0.316 nan 8.360 nan 0.000 0.451 280 M N 0.122 119.766 119.600 0.074 0.000 2.159 280 M HA -0.156 4.331 4.480 0.011 0.000 0.263 280 M C 2.164 178.489 176.300 0.042 0.000 1.063 280 M CA 1.720 57.041 55.300 0.034 0.000 1.110 280 M CB 0.002 32.587 32.600 -0.025 0.000 1.374 280 M HN 0.153 nan 8.290 nan 0.000 0.411 281 A N 0.117 122.992 122.820 0.092 0.000 1.883 281 A HA -0.256 4.071 4.320 0.011 0.000 0.217 281 A C 2.014 179.346 177.584 -0.419 0.000 1.186 281 A CA 2.114 53.962 52.037 -0.314 0.000 0.624 281 A CB -1.064 17.535 19.000 -0.668 0.000 0.822 281 A HN 0.707 nan 8.150 nan 0.000 0.444 282 E N -0.694 119.333 120.200 -0.288 0.000 2.118 282 E HA -0.227 4.130 4.350 0.011 0.000 0.195 282 E C 2.070 178.466 176.600 -0.340 0.000 0.992 282 E CA 1.532 57.767 56.400 -0.275 0.000 0.804 282 E CB -0.198 29.396 29.700 -0.175 0.000 0.741 282 E HN 0.688 nan 8.360 nan 0.000 0.458 283 M N -0.206 119.191 119.600 -0.338 0.000 2.086 283 M HA -0.161 4.326 4.480 0.011 0.000 0.261 283 M C 2.410 178.119 176.300 -0.985 0.000 1.067 283 M CA 1.027 56.026 55.300 -0.502 0.000 1.116 283 M CB -0.121 32.290 32.600 -0.316 0.000 1.348 283 M HN 0.070 nan 8.290 nan 0.000 0.407 284 V N 0.792 120.306 119.914 -0.667 0.000 2.427 284 V HA -0.231 3.896 4.120 0.011 0.000 0.248 284 V C 2.209 177.962 176.094 -0.569 0.000 1.051 284 V CA 1.543 63.498 62.300 -0.574 0.000 1.048 284 V CB -0.355 31.438 31.823 -0.049 0.000 0.666 284 V HN 0.440 nan 8.190 nan 0.000 0.456 285 L N 0.313 121.257 121.223 -0.465 0.000 2.156 285 L HA -0.106 4.241 4.340 0.011 0.000 0.208 285 L C 2.672 179.348 176.870 -0.323 0.000 1.095 285 L CA 1.607 56.252 54.840 -0.324 0.000 0.770 285 L CB -0.651 41.211 42.059 -0.329 0.000 0.914 285 L HN 0.547 nan 8.230 nan 0.000 0.439 286 S N -0.107 115.324 115.700 -0.449 0.000 2.419 286 S HA -0.161 4.316 4.470 0.011 0.000 0.233 286 S C 1.857 176.317 174.600 -0.234 0.000 1.016 286 S CA 0.729 58.728 58.200 -0.335 0.000 0.974 286 S CB -0.548 62.446 63.200 -0.343 0.000 0.786 286 S HN 0.253 nan 8.310 nan 0.000 0.492 287 F N 1.950 121.722 119.950 -0.296 0.000 2.134 287 F HA 0.150 4.684 4.527 0.012 0.000 0.299 287 F C 2.446 178.154 175.800 -0.153 0.000 1.097 287 F CA 0.834 58.629 58.000 -0.341 0.000 1.264 287 F CB -0.603 37.843 39.000 -0.923 0.000 1.001 287 F HN 0.360 nan 8.300 nan 0.000 0.479 288 E N -0.673 119.539 120.200 0.019 0.000 2.624 288 E HA 0.088 4.445 4.350 0.011 0.000 0.210 288 E C -0.452 176.185 176.600 0.062 0.000 0.997 288 E CA -0.043 56.429 56.400 0.121 0.000 0.999 288 E CB 0.099 29.927 29.700 0.215 0.000 1.040 288 E HN 0.307 nan 8.360 nan 0.000 0.469 289 E N 1.874 122.075 120.200 0.001 0.000 2.230 289 E HA -0.188 4.169 4.350 0.011 0.000 0.206 289 E C -0.595 175.997 176.600 -0.013 0.000 1.309 289 E CA 0.453 56.841 56.400 -0.020 0.000 0.697 289 E CB -0.611 29.089 29.700 0.001 0.000 1.146 289 E HN 0.081 nan 8.360 nan 0.000 0.363 290 K N 1.283 121.668 120.400 -0.025 0.000 2.154 290 K HA 0.270 4.597 4.320 0.011 0.000 0.264 290 K C 0.424 177.000 176.600 -0.039 0.000 1.008 290 K CA -0.249 56.032 56.287 -0.009 0.000 0.937 290 K CB 0.747 33.255 32.500 0.013 0.000 1.002 290 K HN -0.005 nan 8.250 nan 0.000 0.469 291 K N 3.167 123.553 120.400 -0.023 0.000 2.687 291 K HA 0.368 4.694 4.320 0.011 0.000 0.197 291 K C -0.457 176.131 176.600 -0.021 0.000 1.049 291 K CA -0.258 56.010 56.287 -0.032 0.000 1.030 291 K CB 0.461 32.948 32.500 -0.022 0.000 1.261 291 K HN 0.427 nan 8.250 nan 0.000 0.565 292 L N 2.816 124.022 121.223 -0.029 0.000 2.346 292 L HA 0.544 4.891 4.340 0.011 0.000 0.274 292 L C -2.012 174.846 176.870 -0.020 0.000 1.007 292 L CA -2.046 52.790 54.840 -0.005 0.000 0.818 292 L CB 1.698 43.783 42.059 0.043 0.000 1.284 292 L HN 0.221 nan 8.230 nan 0.000 0.424 293 P HA 0.261 nan 4.420 nan 0.000 0.278 293 P C -0.903 176.408 177.300 0.019 0.000 1.238 293 P CA -0.451 62.650 63.100 0.001 0.000 0.794 293 P CB 0.914 32.620 31.700 0.010 0.000 0.955 294 I N 2.568 123.132 120.570 -0.010 0.000 2.441 294 I HA 0.117 4.294 4.170 0.011 0.000 0.287 294 I C 0.624 176.694 176.117 -0.078 0.000 1.049 294 I CA -0.313 60.948 61.300 -0.065 0.000 1.381 294 I CB -0.734 37.153 38.000 -0.189 0.000 1.409 294 I HN 0.504 nan 8.210 nan 0.000 0.523 295 H N 5.692 124.638 119.070 -0.208 0.000 2.595 295 H HA 0.417 4.980 4.556 0.011 0.000 0.313 295 H C -0.910 174.283 175.328 -0.226 0.000 1.023 295 H CA -0.581 55.378 56.048 -0.149 0.000 1.218 295 H CB 0.280 30.003 29.762 -0.065 0.000 1.403 295 H HN 0.484 nan 8.280 nan 0.000 0.477 296 H N 5.653 124.628 119.070 -0.160 0.000 2.668 296 H HA 0.315 4.878 4.556 0.011 0.000 0.303 296 H C 0.322 175.495 175.328 -0.258 0.000 1.074 296 H CA -0.046 55.921 56.048 -0.136 0.000 1.406 296 H CB 0.399 30.152 29.762 -0.016 0.000 1.442 296 H HN 0.624 nan 8.280 nan 0.000 0.482 297 I N 0.407 120.945 120.570 -0.053 0.000 2.892 297 I HA 0.615 4.792 4.170 0.011 0.000 0.306 297 I C -2.796 173.387 176.117 0.110 0.000 1.078 297 I CA -3.157 58.125 61.300 -0.031 0.000 1.032 297 I CB 2.393 40.361 38.000 -0.053 0.000 1.229 297 I HN 0.257 nan 8.210 nan 0.000 0.435 298 P HA 0.409 nan 4.420 nan 0.000 0.268 298 P C -0.247 177.019 177.300 -0.056 0.000 1.205 298 P CA 0.142 63.256 63.100 0.023 0.000 0.771 298 P CB 0.839 32.534 31.700 -0.009 0.000 0.858 299 G N 2.238 110.914 108.800 -0.208 0.000 2.550 299 G HA2 0.490 4.457 3.960 0.011 0.000 0.293 299 G HA3 0.490 4.457 3.960 0.011 0.000 0.293 299 G C -3.169 171.397 174.900 -0.557 0.000 1.402 299 G CA -0.916 43.707 45.100 -0.794 0.000 0.784 299 G HN 0.305 nan 8.290 nan 0.000 0.482 300 P HA 0.198 nan 4.420 nan 0.000 0.274 300 P C 0.173 177.430 177.300 -0.071 0.000 1.291 300 P CA 0.127 63.024 63.100 -0.339 0.000 0.815 300 P CB 1.691 33.174 31.700 -0.361 0.000 0.897 301 E N 3.336 123.544 120.200 0.014 0.000 2.230 301 E HA 0.057 4.413 4.350 0.011 0.000 0.192 301 E C 1.155 177.821 176.600 0.109 0.000 0.987 301 E CA 0.847 57.317 56.400 0.117 0.000 0.841 301 E CB -0.244 29.513 29.700 0.095 0.000 0.783 301 E HN 0.611 nan 8.360 nan 0.000 0.481 302 G N 0.639 109.479 108.800 0.066 0.000 2.552 302 G HA2 -0.339 3.628 3.960 0.011 0.000 0.265 302 G HA3 -0.339 3.628 3.960 0.011 0.000 0.265 302 G C 0.244 175.180 174.900 0.059 0.000 1.234 302 G CA 0.457 45.595 45.100 0.065 0.000 0.944 302 G HN 0.814 nan 8.290 nan 0.000 0.568 303 V N -1.048 118.899 119.914 0.055 0.000 3.096 303 V HA 0.668 4.795 4.120 0.011 0.000 0.306 303 V C 1.781 177.901 176.094 0.044 0.000 1.088 303 V CA 1.172 63.497 62.300 0.040 0.000 1.129 303 V CB 1.390 33.228 31.823 0.025 0.000 1.014 303 V HN 1.151 nan 8.190 nan 0.000 0.486 304 R N 2.242 122.763 120.500 0.035 0.000 2.115 304 R HA 0.300 4.647 4.340 0.011 0.000 0.226 304 R C 0.729 177.046 176.300 0.029 0.000 1.100 304 R CA 1.221 57.343 56.100 0.037 0.000 0.980 304 R CB -0.516 29.804 30.300 0.032 0.000 0.875 304 R HN 1.268 nan 8.270 nan 0.000 0.445 305 G N -0.591 108.218 108.800 0.014 0.000 2.733 305 G HA2 0.515 4.482 3.960 0.011 0.000 0.297 305 G HA3 0.515 4.482 3.960 0.011 0.000 0.297 305 G C -1.708 173.181 174.900 -0.018 0.000 1.452 305 G CA -0.820 44.278 45.100 -0.002 0.000 0.940 305 G HN 0.266 nan 8.290 nan 0.000 0.547 306 R N 0.067 120.546 120.500 -0.034 0.000 2.710 306 R HA 0.802 5.148 4.340 0.011 0.000 0.270 306 R C -1.808 174.466 176.300 -0.045 0.000 1.021 306 R CA -1.131 54.948 56.100 -0.035 0.000 0.889 306 R CB 2.025 32.320 30.300 -0.008 0.000 1.243 306 R HN 0.496 nan 8.270 nan 0.000 0.464 307 N N -0.256 118.422 118.700 -0.037 0.000 2.396 307 N HA 0.250 4.997 4.740 0.011 0.000 0.275 307 N C -1.753 173.696 175.510 -0.102 0.000 1.218 307 N CA -0.514 52.498 53.050 -0.063 0.000 0.812 307 N CB 2.900 41.338 38.487 -0.081 0.000 1.592 307 N HN 0.626 nan 8.380 nan 0.000 0.480 308 S N 0.596 116.132 115.700 -0.275 0.000 2.549 308 S HA 0.120 4.597 4.470 0.011 0.000 0.279 308 S C -0.770 173.686 174.600 -0.240 0.000 1.321 308 S CA -0.311 57.580 58.200 -0.516 0.000 1.054 308 S CB 0.094 62.829 63.200 -0.774 0.000 0.899 308 S HN 0.444 nan 8.310 nan 0.000 0.497 309 D N 3.131 123.424 120.400 -0.178 0.000 2.347 309 D HA 0.210 4.856 4.640 0.011 0.000 0.235 309 D C -0.069 176.190 176.300 -0.069 0.000 1.149 309 D CA -0.336 53.603 54.000 -0.103 0.000 0.850 309 D CB 0.490 41.245 40.800 -0.075 0.000 1.061 309 D HN 0.489 nan 8.370 nan 0.000 0.487 310 N N 3.282 121.940 118.700 -0.069 0.000 2.268 310 N HA 0.015 4.762 4.740 0.011 0.000 0.204 310 N C 1.077 176.569 175.510 -0.030 0.000 1.124 310 N CA -0.198 52.822 53.050 -0.050 0.000 0.838 310 N CB 0.206 38.642 38.487 -0.085 0.000 0.994 310 N HN 0.447 nan 8.380 nan 0.000 0.489 311 N N 0.773 119.460 118.700 -0.022 0.000 2.084 311 N HA -0.132 4.614 4.740 0.011 0.000 0.190 311 N C 1.643 177.145 175.510 -0.014 0.000 1.030 311 N CA 0.789 53.830 53.050 -0.015 0.000 0.849 311 N CB -0.077 38.405 38.487 -0.007 0.000 1.012 311 N HN 0.188 nan 8.380 nan 0.000 0.423 312 L N 1.648 122.867 121.223 -0.006 0.000 2.017 312 L HA -0.003 4.344 4.340 0.011 0.000 0.208 312 L C 2.189 179.012 176.870 -0.079 0.000 1.073 312 L CA 1.154 55.971 54.840 -0.039 0.000 0.745 312 L CB -0.644 41.420 42.059 0.008 0.000 0.894 312 L HN 0.129 nan 8.230 nan 0.000 0.432 313 I N -0.942 119.622 120.570 -0.010 0.000 2.286 313 I HA -0.304 3.873 4.170 0.011 0.000 0.248 313 I C 2.445 178.588 176.117 0.043 0.000 1.115 313 I CA 1.230 62.552 61.300 0.037 0.000 1.392 313 I CB -0.140 37.947 38.000 0.144 0.000 1.065 313 I HN 0.284 nan 8.210 nan 0.000 0.418 314 K N 1.423 121.832 120.400 0.015 0.000 2.002 314 K HA -0.279 4.048 4.320 0.011 0.000 0.209 314 K C 1.994 178.595 176.600 0.002 0.000 1.048 314 K CA 2.188 58.482 56.287 0.012 0.000 0.930 314 K CB -0.511 31.981 32.500 -0.014 0.000 0.714 314 K HN 0.487 nan 8.250 nan 0.000 0.438 315 E N -0.326 119.857 120.200 -0.028 0.000 2.085 315 E HA -0.214 4.143 4.350 0.011 0.000 0.194 315 E C 1.316 177.881 176.600 -0.058 0.000 0.994 315 E CA 1.239 57.616 56.400 -0.038 0.000 0.801 315 E CB 0.115 29.786 29.700 -0.049 0.000 0.743 315 E HN 0.082 nan 8.360 nan 0.000 0.453 316 K N -0.173 120.156 120.400 -0.119 0.000 2.168 316 K HA 0.087 4.413 4.320 0.011 0.000 0.201 316 K C 2.108 178.676 176.600 -0.053 0.000 1.049 316 K CA 0.584 56.768 56.287 -0.171 0.000 0.974 316 K CB 0.132 32.325 32.500 -0.512 0.000 0.792 316 K HN 0.256 nan 8.250 nan 0.000 0.463 317 L N -0.540 120.689 121.223 0.010 0.000 2.590 317 L HA 0.237 4.584 4.340 0.011 0.000 0.227 317 L C 0.870 177.820 176.870 0.132 0.000 1.099 317 L CA 0.356 55.249 54.840 0.088 0.000 0.872 317 L CB 0.038 42.185 42.059 0.147 0.000 1.088 317 L HN 0.306 nan 8.230 nan 0.000 0.479 318 G N 0.088 108.959 108.800 0.118 0.000 2.176 318 G HA2 -0.308 3.659 3.960 0.011 0.000 0.252 318 G HA3 -0.308 3.659 3.960 0.011 0.000 0.252 318 G C -0.518 174.514 174.900 0.219 0.000 1.024 318 G CA 0.363 45.538 45.100 0.125 0.000 0.755 318 G HN 0.427 nan 8.290 nan 0.000 0.507 319 W N -0.598 120.708 121.300 0.010 0.000 3.479 319 W HA 0.679 5.346 4.660 0.012 0.000 0.304 319 W C -0.733 175.799 176.519 0.023 0.000 1.243 319 W CA -0.073 57.285 57.345 0.021 0.000 1.202 319 W CB 1.035 30.514 29.460 0.032 0.000 1.346 319 W HN 0.858 nan 8.180 nan 0.000 0.539 320 A N 4.979 127.337 122.820 -0.770 0.000 2.587 320 A HA 0.845 5.172 4.320 0.011 0.000 0.293 320 A C -2.976 173.718 177.584 -1.482 0.000 1.087 320 A CA -1.613 49.917 52.037 -0.844 0.000 0.692 320 A CB 1.514 20.302 19.000 -0.354 0.000 1.291 320 A HN 0.309 nan 8.150 nan 0.000 0.407 321 P HA 0.212 nan 4.420 nan 0.000 0.265 321 P C -0.253 176.841 177.300 -0.344 0.000 1.193 321 P CA 0.580 63.337 63.100 -0.571 0.000 0.765 321 P CB 0.494 32.100 31.700 -0.157 0.000 0.823 322 N N 0.942 119.517 118.700 -0.208 0.000 2.167 322 N HA 0.160 4.906 4.740 0.011 0.000 0.234 322 N C -0.333 175.156 175.510 -0.035 0.000 1.312 322 N CA -0.149 52.830 53.050 -0.119 0.000 0.861 322 N CB 0.021 38.425 38.487 -0.137 0.000 1.217 322 N HN 0.315 nan 8.380 nan 0.000 0.504 323 M N 1.258 120.840 119.600 -0.029 0.000 2.233 323 M HA 0.235 4.722 4.480 0.011 0.000 0.350 323 M C -0.038 176.209 176.300 -0.089 0.000 1.176 323 M CA -0.337 54.879 55.300 -0.141 0.000 1.150 323 M CB 0.573 32.957 32.600 -0.361 0.000 1.530 323 M HN -0.073 nan 8.290 nan 0.000 0.459 324 R N 3.129 123.566 120.500 -0.106 0.000 2.537 324 R HA 0.012 4.359 4.340 0.011 0.000 0.280 324 R C 0.845 177.130 176.300 -0.025 0.000 1.058 324 R CA -0.279 55.792 56.100 -0.048 0.000 1.057 324 R CB 0.390 30.663 30.300 -0.045 0.000 0.973 324 R HN 0.739 nan 8.270 nan 0.000 0.438 325 L N 4.431 125.676 121.223 0.036 0.000 2.012 325 L HA -0.229 4.118 4.340 0.011 0.000 0.210 325 L C 2.269 179.168 176.870 0.049 0.000 1.073 325 L CA 2.023 56.906 54.840 0.072 0.000 0.748 325 L CB -0.541 41.556 42.059 0.065 0.000 0.891 325 L HN 0.628 nan 8.230 nan 0.000 0.431 326 K N -0.544 119.885 120.400 0.048 0.000 2.113 326 K HA -0.232 4.095 4.320 0.011 0.000 0.208 326 K C 1.894 178.559 176.600 0.108 0.000 1.047 326 K CA 2.026 58.387 56.287 0.124 0.000 0.928 326 K CB -0.127 32.431 32.500 0.096 0.000 0.716 326 K HN 0.575 nan 8.250 nan 0.000 0.446 327 E N -0.903 119.280 120.200 -0.029 0.000 2.047 327 E HA -0.140 4.216 4.350 0.011 0.000 0.191 327 E C 2.133 178.579 176.600 -0.257 0.000 0.987 327 E CA 1.184 57.492 56.400 -0.154 0.000 0.799 327 E CB -0.211 29.340 29.700 -0.249 0.000 0.752 327 E HN 0.543 nan 8.360 nan 0.000 0.449 328 G N 1.608 110.254 108.800 -0.257 0.000 2.402 328 G HA2 -0.197 3.770 3.960 0.011 0.000 0.216 328 G HA3 -0.197 3.770 3.960 0.011 0.000 0.216 328 G C 1.652 176.663 174.900 0.185 0.000 1.162 328 G CA 0.207 45.091 45.100 -0.359 0.000 0.777 328 G HN 0.056 nan 8.290 nan 0.000 0.539 329 L N -0.153 121.211 121.223 0.236 0.000 2.043 329 L HA -0.128 4.219 4.340 0.011 0.000 0.212 329 L C 2.990 179.861 176.870 0.003 0.000 1.075 329 L CA 1.438 56.404 54.840 0.210 0.000 0.752 329 L CB -0.318 41.896 42.059 0.258 0.000 0.891 329 L HN 0.229 nan 8.230 nan 0.000 0.432 330 R N 0.430 120.711 120.500 -0.366 0.000 2.083 330 R HA -0.195 4.151 4.340 0.011 0.000 0.237 330 R C 2.292 178.497 176.300 -0.158 0.000 1.137 330 R CA 1.722 57.313 56.100 -0.849 0.000 0.951 330 R CB -0.264 29.656 30.300 -0.633 0.000 0.851 330 R HN 0.270 nan 8.270 nan 0.000 0.434 331 I N 0.036 120.603 120.570 -0.005 0.000 2.226 331 I HA -0.263 3.913 4.170 0.011 0.000 0.245 331 I C 2.164 178.465 176.117 0.306 0.000 1.100 331 I CA 1.608 63.023 61.300 0.192 0.000 1.374 331 I CB -0.261 37.823 38.000 0.140 0.000 1.057 331 I HN 0.255 nan 8.210 nan 0.000 0.413 332 T N -0.220 114.508 114.554 0.290 0.000 2.708 332 T HA -0.249 4.108 4.350 0.011 0.000 0.266 332 T C 1.728 176.575 174.700 0.246 0.000 1.037 332 T CA 1.528 63.808 62.100 0.300 0.000 1.146 332 T CB -0.513 68.580 68.868 0.375 0.000 0.865 332 T HN 0.321 nan 8.240 nan 0.000 0.435 333 Y N 1.452 121.756 120.300 0.008 0.000 2.030 333 Y HA -0.258 4.299 4.550 0.011 0.000 0.274 333 Y C 1.922 177.666 175.900 -0.260 0.000 1.153 333 Y CA 1.443 59.445 58.100 -0.163 0.000 1.115 333 Y CB -0.765 37.519 38.460 -0.293 0.000 0.969 333 Y HN 0.166 nan 8.280 nan 0.000 0.488 334 F N -1.415 118.700 119.950 0.275 0.000 2.161 334 F HA -0.231 4.302 4.527 0.011 0.000 0.300 334 F C 2.222 178.078 175.800 0.094 0.000 1.089 334 F CA 1.677 59.778 58.000 0.169 0.000 1.282 334 F CB -1.291 37.820 39.000 0.184 0.000 1.010 334 F HN 0.305 nan 8.300 nan 0.000 0.485 335 W N 1.019 122.369 121.300 0.083 0.000 2.358 335 W HA -0.180 4.486 4.660 0.010 0.000 0.303 335 W C 2.141 178.470 176.519 -0.317 0.000 1.208 335 W CA 1.760 58.998 57.345 -0.178 0.000 1.274 335 W CB -0.473 28.751 29.460 -0.393 0.000 1.138 335 W HN -0.006 nan 8.180 nan 0.000 0.515 336 I N 0.693 121.055 120.570 -0.348 0.000 2.315 336 I HA -0.304 3.873 4.170 0.011 0.000 0.248 336 I C 2.550 178.151 176.117 -0.860 0.000 1.117 336 I CA 1.708 62.496 61.300 -0.854 0.000 1.404 336 I CB -0.651 36.994 38.000 -0.592 0.000 1.071 336 I HN -0.039 nan 8.210 nan 0.000 0.419 337 K N 1.348 121.406 120.400 -0.569 0.000 2.063 337 K HA -0.237 4.090 4.320 0.011 0.000 0.208 337 K C 1.868 178.270 176.600 -0.330 0.000 1.048 337 K CA 1.722 57.764 56.287 -0.409 0.000 0.928 337 K CB -0.024 32.336 32.500 -0.233 0.000 0.713 337 K HN 0.354 nan 8.250 nan 0.000 0.442 338 E N -0.098 119.902 120.200 -0.332 0.000 2.153 338 E HA -0.182 4.175 4.350 0.011 0.000 0.194 338 E C 2.176 178.534 176.600 -0.404 0.000 0.988 338 E CA 0.876 57.104 56.400 -0.286 0.000 0.811 338 E CB 0.099 29.672 29.700 -0.212 0.000 0.746 338 E HN 0.344 nan 8.360 nan 0.000 0.466 339 Q N 0.267 119.625 119.800 -0.736 0.000 2.172 339 Q HA -0.056 4.290 4.340 0.011 0.000 0.200 339 Q C 2.235 177.997 176.000 -0.398 0.000 0.964 339 Q CA 0.896 56.284 55.803 -0.692 0.000 0.855 339 Q CB -0.093 27.870 28.738 -1.291 0.000 0.918 339 Q HN 0.416 nan 8.270 nan 0.000 0.444 340 I N 0.585 120.857 120.570 -0.498 0.000 2.315 340 I HA -0.227 3.950 4.170 0.011 0.000 0.248 340 I C 1.955 178.066 176.117 -0.010 0.000 1.117 340 I CA 0.992 62.225 61.300 -0.111 0.000 1.404 340 I CB -0.137 37.777 38.000 -0.143 0.000 1.071 340 I HN 0.198 nan 8.210 nan 0.000 0.419 341 E N 1.002 121.150 120.200 -0.086 0.000 2.110 341 E HA -0.202 4.154 4.350 0.011 0.000 0.193 341 E C 2.036 178.627 176.600 -0.015 0.000 0.988 341 E CA 1.030 57.407 56.400 -0.039 0.000 0.804 341 E CB 0.082 29.755 29.700 -0.045 0.000 0.745 341 E HN 0.368 nan 8.360 nan 0.000 0.458 342 K N 0.398 120.781 120.400 -0.028 0.000 2.283 342 K HA -0.099 4.228 4.320 0.011 0.000 0.202 342 K C 1.667 178.298 176.600 0.052 0.000 1.048 342 K CA 0.737 57.028 56.287 0.006 0.000 0.948 342 K CB 0.173 32.671 32.500 -0.004 0.000 0.742 342 K HN 0.054 nan 8.250 nan 0.000 0.458 343 E N 0.828 121.091 120.200 0.105 0.000 2.230 343 E HA -0.051 4.306 4.350 0.011 0.000 0.192 343 E C 1.554 178.203 176.600 0.081 0.000 0.987 343 E CA 0.672 57.164 56.400 0.153 0.000 0.841 343 E CB 0.202 30.110 29.700 0.347 0.000 0.783 343 E HN 0.246 nan 8.360 nan 0.000 0.481 344 K N 1.076 121.509 120.400 0.054 0.000 1.985 344 K HA -0.075 4.252 4.320 0.011 0.000 0.210 344 K C 2.220 178.824 176.600 0.008 0.000 1.047 344 K CA 1.304 57.598 56.287 0.013 0.000 0.932 344 K CB -0.221 32.281 32.500 0.004 0.000 0.716 344 K HN 0.028 nan 8.250 nan 0.000 0.439 345 A N 1.781 124.607 122.820 0.011 0.000 1.958 345 A HA -0.257 4.070 4.320 0.011 0.000 0.221 345 A C 1.919 179.508 177.584 0.008 0.000 1.178 345 A CA 1.824 53.865 52.037 0.007 0.000 0.642 345 A CB -0.398 18.606 19.000 0.008 0.000 0.816 345 A HN 0.243 nan 8.150 nan 0.000 0.453 346 K N -2.443 117.966 120.400 0.016 0.000 2.155 346 K HA 0.094 4.421 4.320 0.011 0.000 0.203 346 K C 1.237 177.840 176.600 0.005 0.000 1.052 346 K CA 0.791 57.086 56.287 0.013 0.000 0.948 346 K CB -0.104 32.410 32.500 0.023 0.000 0.728 346 K HN 0.739 nan 8.250 nan 0.000 0.448 347 G N 0.486 109.287 108.800 0.002 0.000 2.205 347 G HA2 -0.170 3.797 3.960 0.011 0.000 0.180 347 G HA3 -0.170 3.797 3.960 0.011 0.000 0.180 347 G C -0.058 174.830 174.900 -0.021 0.000 1.004 347 G CA -0.228 44.866 45.100 -0.011 0.000 0.670 347 G HN 0.194 nan 8.290 nan 0.000 0.496 348 S N 0.486 116.179 115.700 -0.012 0.000 2.579 348 S HA 0.367 4.844 4.470 0.011 0.000 0.275 348 S C 0.152 174.688 174.600 -0.106 0.000 1.345 348 S CA 0.133 58.314 58.200 -0.031 0.000 1.031 348 S CB 1.275 64.494 63.200 0.032 0.000 0.892 348 S HN 0.351 nan 8.310 nan 0.000 0.529 349 D N 1.942 122.257 120.400 -0.142 0.000 2.470 349 D HA 0.117 4.763 4.640 0.011 0.000 0.226 349 D C 1.115 177.145 176.300 -0.449 0.000 1.196 349 D CA -0.414 53.462 54.000 -0.206 0.000 0.979 349 D CB 0.016 40.734 40.800 -0.137 0.000 1.059 349 D HN 0.293 nan 8.370 nan 0.000 0.515 350 V N 1.777 121.380 119.914 -0.517 0.000 3.141 350 V HA -0.105 4.022 4.120 0.011 0.000 0.265 350 V C 1.838 177.589 176.094 -0.572 0.000 1.126 350 V CA 1.579 63.331 62.300 -0.913 0.000 1.141 350 V CB -0.619 30.964 31.823 -0.399 0.000 0.743 350 V HN 0.458 nan 8.190 nan 0.000 0.492 351 S N 0.691 116.205 115.700 -0.311 0.000 2.428 351 S HA 0.003 4.480 4.470 0.011 0.000 0.230 351 S C 1.812 176.337 174.600 -0.124 0.000 1.014 351 S CA 1.379 59.483 58.200 -0.160 0.000 0.957 351 S CB -0.786 62.352 63.200 -0.103 0.000 0.784 351 S HN 0.615 nan 8.310 nan 0.000 0.499 352 L N -0.085 121.039 121.223 -0.165 0.000 2.456 352 L HA 0.021 4.368 4.340 0.011 0.000 0.224 352 L C 1.680 178.591 176.870 0.069 0.000 1.148 352 L CA 0.637 55.443 54.840 -0.057 0.000 0.825 352 L CB -0.622 41.407 42.059 -0.050 0.000 0.937 352 L HN 0.308 nan 8.230 nan 0.000 0.450 353 Y N 0.095 120.383 120.300 -0.019 0.000 2.616 353 Y HA 0.010 4.567 4.550 0.011 0.000 0.296 353 Y C 2.356 178.223 175.900 -0.054 0.000 1.154 353 Y CA 0.192 58.282 58.100 -0.017 0.000 1.325 353 Y CB -1.328 37.160 38.460 0.046 0.000 1.007 353 Y HN 0.092 nan 8.280 nan 0.000 0.542 354 G N -1.052 107.788 108.800 0.067 0.000 2.443 354 G HA2 -0.118 3.849 3.960 0.011 0.000 0.219 354 G HA3 -0.118 3.849 3.960 0.011 0.000 0.219 354 G C 0.623 175.460 174.900 -0.104 0.000 1.131 354 G CA 0.487 45.562 45.100 -0.043 0.000 0.775 354 G HN 0.255 nan 8.290 nan 0.000 0.547 355 S N -0.340 115.334 115.700 -0.043 0.000 2.472 355 S HA 0.591 5.067 4.470 0.011 0.000 0.303 355 S C -0.151 174.434 174.600 -0.025 0.000 1.099 355 S CA -0.521 57.653 58.200 -0.043 0.000 1.077 355 S CB 1.853 65.064 63.200 0.020 0.000 1.031 355 S HN 0.164 nan 8.310 nan 0.000 0.487 356 S N 2.375 118.039 115.700 -0.061 0.000 2.586 356 S HA 0.371 4.848 4.470 0.011 0.000 0.274 356 S C -0.126 174.601 174.600 0.213 0.000 1.281 356 S CA -0.737 57.453 58.200 -0.015 0.000 1.035 356 S CB 0.690 63.708 63.200 -0.303 0.000 0.962 356 S HN 0.503 nan 8.310 nan 0.000 0.512 357 K N 1.149 121.668 120.400 0.199 0.000 2.098 357 K HA 0.564 4.890 4.320 0.011 0.000 0.258 357 K C -1.033 175.730 176.600 0.270 0.000 0.973 357 K CA -0.618 55.788 56.287 0.199 0.000 0.898 357 K CB 1.084 33.647 32.500 0.105 0.000 1.057 357 K HN 0.271 nan 8.250 nan 0.000 0.447 358 V N 2.736 122.752 119.914 0.170 0.000 2.398 358 V HA 0.173 4.299 4.120 0.011 0.000 0.286 358 V C -0.349 175.794 176.094 0.081 0.000 1.026 358 V CA -1.001 61.353 62.300 0.091 0.000 0.868 358 V CB 1.555 33.353 31.823 -0.042 0.000 0.982 358 V HN 0.458 nan 8.190 nan 0.000 0.443 359 V N 4.486 124.468 119.914 0.113 0.000 2.470 359 V HA 0.374 4.501 4.120 0.011 0.000 0.276 359 V C 1.182 177.318 176.094 0.071 0.000 1.040 359 V CA -0.125 62.255 62.300 0.133 0.000 1.008 359 V CB 0.872 32.873 31.823 0.297 0.000 0.990 359 V HN 0.988 nan 8.190 nan 0.000 0.477 360 G N 3.492 112.324 108.800 0.054 0.000 2.491 360 G HA2 0.246 4.212 3.960 0.011 0.000 0.238 360 G HA3 0.246 4.212 3.960 0.011 0.000 0.238 360 G C 0.296 175.209 174.900 0.020 0.000 1.277 360 G CA -0.300 44.814 45.100 0.024 0.000 0.851 360 G HN 0.703 nan 8.290 nan 0.000 0.573 361 T N 2.184 116.733 114.554 -0.008 0.000 2.866 361 T HA 0.139 4.496 4.350 0.011 0.000 0.293 361 T C 0.437 175.145 174.700 0.015 0.000 1.005 361 T CA 0.804 62.895 62.100 -0.015 0.000 1.162 361 T CB 0.208 69.068 68.868 -0.014 0.000 0.968 361 T HN 0.579 nan 8.240 nan 0.000 0.530 362 Q N 0.888 120.706 119.800 0.029 0.000 2.359 362 Q HA 0.729 5.075 4.340 0.011 0.000 0.275 362 Q C -0.395 175.632 176.000 0.046 0.000 1.082 362 Q CA -1.015 54.820 55.803 0.053 0.000 0.849 362 Q CB 1.884 30.682 28.738 0.101 0.000 1.377 362 Q HN 0.762 nan 8.270 nan 0.000 0.452 363 A N 1.177 124.021 122.820 0.040 0.000 2.282 363 A HA 0.744 5.071 4.320 0.011 0.000 0.319 363 A C -2.371 175.244 177.584 0.051 0.000 1.121 363 A CA -1.553 50.499 52.037 0.025 0.000 0.836 363 A CB -0.046 18.951 19.000 -0.003 0.000 1.146 363 A HN 0.460 nan 8.150 nan 0.000 0.494 364 P HA 0.296 nan 4.420 nan 0.000 0.269 364 P C -0.122 177.224 177.300 0.076 0.000 1.209 364 P CA -0.189 62.962 63.100 0.086 0.000 0.776 364 P CB 0.476 32.156 31.700 -0.033 0.000 0.876 365 V N 0.023 120.031 119.914 0.157 0.000 2.904 365 V HA 0.290 4.417 4.120 0.011 0.000 0.305 365 V C 0.313 176.492 176.094 0.143 0.000 1.067 365 V CA -0.813 61.559 62.300 0.120 0.000 1.044 365 V CB 0.068 31.952 31.823 0.101 0.000 1.050 365 V HN 0.430 nan 8.190 nan 0.000 0.475 366 Q N 1.391 121.251 119.800 0.099 0.000 2.428 366 Q HA 0.313 4.660 4.340 0.011 0.000 0.276 366 Q C -0.409 175.689 176.000 0.164 0.000 1.059 366 Q CA -0.092 55.773 55.803 0.104 0.000 0.923 366 Q CB 0.567 29.346 28.738 0.068 0.000 1.283 366 Q HN 0.651 nan 8.270 nan 0.000 0.447 367 L N 1.083 122.403 121.223 0.161 0.000 2.490 367 L HA 0.101 4.448 4.340 0.011 0.000 0.274 367 L C 1.105 178.068 176.870 0.154 0.000 1.201 367 L CA 0.746 55.693 54.840 0.178 0.000 0.869 367 L CB 0.047 42.196 42.059 0.150 0.000 1.123 367 L HN 1.056 nan 8.230 nan 0.000 0.484 368 G N 1.983 110.893 108.800 0.183 0.000 2.140 368 G HA2 -0.215 3.752 3.960 0.011 0.000 0.211 368 G HA3 -0.215 3.752 3.960 0.011 0.000 0.211 368 G C 0.153 175.155 174.900 0.170 0.000 1.013 368 G CA -0.089 45.107 45.100 0.160 0.000 0.705 368 G HN 0.546 nan 8.290 nan 0.000 0.508 369 S N -0.614 115.227 115.700 0.234 0.000 2.617 369 S HA 0.771 5.248 4.470 0.011 0.000 0.269 369 S C 0.398 175.100 174.600 0.170 0.000 1.292 369 S CA -0.158 58.135 58.200 0.156 0.000 1.010 369 S CB 1.220 64.485 63.200 0.107 0.000 0.944 369 S HN 0.436 nan 8.310 nan 0.000 0.536 370 L N 2.064 123.288 121.223 0.002 0.000 2.381 370 L HA 0.542 4.889 4.340 0.011 0.000 0.268 370 L C 0.307 177.016 176.870 -0.268 0.000 0.997 370 L CA -0.526 54.288 54.840 -0.043 0.000 0.818 370 L CB 1.826 43.913 42.059 0.047 0.000 1.310 370 L HN 0.548 nan 8.230 nan 0.000 0.416 371 R N 2.128 122.382 120.500 -0.409 0.000 3.130 371 R HA 0.344 4.691 4.340 0.011 0.000 0.348 371 R C 0.251 176.440 176.300 -0.185 0.000 1.241 371 R CA -0.122 55.722 56.100 -0.427 0.000 1.141 371 R CB 0.840 30.674 30.300 -0.777 0.000 1.453 371 R HN 0.659 nan 8.270 nan 0.000 0.590 372 A N 0.201 122.963 122.820 -0.097 0.000 2.535 372 A HA 0.334 4.660 4.320 0.011 0.000 0.273 372 A C 1.679 179.242 177.584 -0.035 0.000 1.267 372 A CA 0.081 52.102 52.037 -0.027 0.000 0.940 372 A CB 0.317 19.334 19.000 0.029 0.000 1.101 372 A HN 0.381 nan 8.150 nan 0.000 0.521 373 A N 0.838 123.625 122.820 -0.055 0.000 2.015 373 A HA -0.032 4.295 4.320 0.011 0.000 0.219 373 A C 1.279 178.834 177.584 -0.047 0.000 1.163 373 A CA 1.082 53.090 52.037 -0.048 0.000 0.646 373 A CB -0.436 18.532 19.000 -0.053 0.000 0.806 373 A HN 0.704 nan 8.150 nan 0.000 0.448 374 D N -1.173 119.194 120.400 -0.054 0.000 2.356 374 D HA 0.447 5.094 4.640 0.011 0.000 0.258 374 D C 0.493 176.756 176.300 -0.062 0.000 1.279 374 D CA 0.560 54.525 54.000 -0.059 0.000 1.016 374 D CB 0.518 41.277 40.800 -0.067 0.000 1.107 374 D HN 0.554 nan 8.370 nan 0.000 0.544 375 G N 0.000 108.753 108.800 -0.078 0.000 5.446 375 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 375 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 375 G CA 0.000 45.046 45.100 -0.089 0.000 0.502 375 G HN 0.000 nan 8.290 nan 0.000 0.925