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 3nc3_1_B DATA FIRST_RESID 5 DATA SEQUENCE IKLFSVLSDQ FQNNPYAYFS QLREEDPVHY EESIDSYFIS RYHDVRYILQ DATA SEQUENCE HPDIFTTKSL VERAEPVMRG PXXXXXXXXX XSAKRRIVVR SFIGDALDHL DATA SEQUENCE SPLIKQNAEN LLAPYLERGK SDLVNDFGKT FAVCVTMDML GLDKRDHEKI DATA SEQUENCE SEWHSGVADF ITSISQSPEA RAHSLWCSEQ LSQYLMPVIK ERRVNPGSDL DATA SEQUENCE ISILCTSXXX XXALSDKDIL ALILNVLLAA TEPADKTLAL MIYHLLNNPE DATA SEQUENCE QMNDVLADRS LVPRAIAETL RYKPPVQLIP RQLSQDTVVG GMEIKKDTIV DATA SEQUENCE FCMIGAANRD PEAFEQPDVF NIHREDLGIK SAFSGAARHL AFGSGIHNCV DATA SEQUENCE GTAFAKNEIE IVANIVLDKM RNIRLEEDFC YAESGLYTRG PVSLLVAFDG 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.183 176.117 0.110 0.000 1.063 5 I CA 0.000 61.343 61.300 0.072 0.000 1.566 5 I CB 0.000 38.048 38.000 0.081 0.000 1.214 6 K N 0.839 121.337 120.400 0.163 0.000 3.006 6 K HA 0.854 5.172 4.320 -0.003 0.000 0.265 6 K C 0.217 176.991 176.600 0.291 0.000 1.279 6 K CA 0.663 57.122 56.287 0.287 0.000 1.229 6 K CB -1.103 31.612 32.500 0.358 0.000 1.555 6 K HN 2.474 nan 8.250 nan 0.000 0.300 7 L N 0.723 122.081 121.223 0.226 0.000 2.865 7 L HA 0.805 5.143 4.340 -0.003 0.000 0.233 7 L C -0.164 176.842 176.870 0.228 0.000 1.320 7 L CA -0.689 54.255 54.840 0.174 0.000 1.225 7 L CB -1.315 40.811 42.059 0.111 0.000 1.542 7 L HN 0.695 nan 8.230 nan 0.000 0.432 8 F N 0.198 120.201 119.950 0.088 0.000 2.601 8 F HA 0.744 5.269 4.527 -0.003 0.000 0.309 8 F C -0.126 175.649 175.800 -0.042 0.000 1.089 8 F CA -0.990 57.009 58.000 -0.001 0.000 0.940 8 F CB 2.066 41.051 39.000 -0.024 0.000 1.273 8 F HN 0.029 nan 8.300 nan 0.000 0.450 9 S N 3.498 118.565 115.700 -1.054 0.000 2.454 9 S HA 0.466 4.934 4.470 -0.003 0.000 0.306 9 S C 0.461 174.255 174.600 -1.342 0.000 1.100 9 S CA -0.325 57.338 58.200 -0.895 0.000 1.087 9 S CB 1.148 64.011 63.200 -0.562 0.000 1.019 9 S HN 1.026 nan 8.310 nan 0.000 0.480 10 V N 4.623 123.789 119.914 -1.246 0.000 3.592 10 V HA 0.240 4.358 4.120 -0.003 0.000 0.272 10 V C 0.884 176.264 176.094 -1.191 0.000 1.228 10 V CA 0.869 62.170 62.300 -1.666 0.000 1.173 10 V CB -1.173 29.504 31.823 -1.911 0.000 0.873 10 V HN 0.820 nan 8.190 nan 0.000 0.476 11 L N 0.548 121.311 121.223 -0.768 0.000 2.672 11 L HA 0.287 4.625 4.340 -0.003 0.000 0.236 11 L C 1.487 178.173 176.870 -0.307 0.000 1.092 11 L CA 0.420 54.991 54.840 -0.448 0.000 0.887 11 L CB -0.014 41.817 42.059 -0.379 0.000 1.168 11 L HN 0.441 nan 8.230 nan 0.000 0.502 12 S N -0.131 115.339 115.700 -0.382 0.000 2.554 12 S HA -0.105 4.363 4.470 -0.003 0.000 0.290 12 S C 0.782 175.304 174.600 -0.130 0.000 1.309 12 S CA -0.340 57.703 58.200 -0.262 0.000 1.047 12 S CB 0.706 63.693 63.200 -0.356 0.000 0.828 12 S HN 0.136 nan 8.310 nan 0.000 0.509 13 D N 1.307 121.655 120.400 -0.086 0.000 2.149 13 D HA -0.185 4.453 4.640 -0.003 0.000 0.194 13 D C 1.931 178.220 176.300 -0.019 0.000 1.001 13 D CA 1.900 55.873 54.000 -0.044 0.000 0.849 13 D CB -0.415 40.363 40.800 -0.036 0.000 0.939 13 D HN 0.849 nan 8.370 nan 0.000 0.449 14 Q N -0.970 118.825 119.800 -0.009 0.000 2.077 14 Q HA -0.207 4.131 4.340 -0.003 0.000 0.206 14 Q C 2.154 178.177 176.000 0.038 0.000 0.989 14 Q CA 1.343 57.175 55.803 0.049 0.000 0.853 14 Q CB -0.259 28.545 28.738 0.110 0.000 0.907 14 Q HN 0.328 nan 8.270 nan 0.000 0.418 15 F N 1.030 120.838 119.950 -0.236 0.000 2.051 15 F HA -0.207 4.318 4.527 -0.003 0.000 0.296 15 F C 2.196 177.922 175.800 -0.123 0.000 1.122 15 F CA 1.859 59.681 58.000 -0.296 0.000 1.201 15 F CB -0.211 38.513 39.000 -0.461 0.000 0.978 15 F HN 0.102 nan 8.300 nan 0.000 0.472 16 Q N 0.186 120.010 119.800 0.040 0.000 2.308 16 Q HA -0.225 4.113 4.340 -0.003 0.000 0.209 16 Q C 1.753 177.698 176.000 -0.091 0.000 0.985 16 Q CA 1.309 57.098 55.803 -0.023 0.000 0.881 16 Q CB -0.418 28.337 28.738 0.028 0.000 0.917 16 Q HN 0.480 nan 8.270 nan 0.000 0.443 17 N N 0.900 119.559 118.700 -0.069 0.000 2.058 17 N HA -0.113 4.625 4.740 -0.003 0.000 0.191 17 N C 0.433 175.897 175.510 -0.077 0.000 1.037 17 N CA 1.141 54.158 53.050 -0.055 0.000 0.848 17 N CB -0.054 38.426 38.487 -0.012 0.000 1.021 17 N HN 0.117 nan 8.380 nan 0.000 0.422 18 N N -0.851 117.785 118.700 -0.107 0.000 2.732 18 N HA 0.256 4.994 4.740 -0.003 0.000 0.247 18 N C -2.461 172.829 175.510 -0.367 0.000 1.305 18 N CA -1.425 51.544 53.050 -0.136 0.000 0.762 18 N CB 1.433 39.884 38.487 -0.060 0.000 1.361 18 N HN -0.215 nan 8.380 nan 0.000 0.545 19 P HA -0.109 nan 4.420 nan 0.000 0.216 19 P C 0.588 176.973 177.300 -1.524 0.000 1.150 19 P CA 1.336 63.468 63.100 -1.615 0.000 0.843 19 P CB 0.038 30.971 31.700 -1.278 0.000 0.787 20 Y N -0.783 119.006 120.300 -0.853 0.000 2.509 20 Y HA 0.040 4.588 4.550 -0.003 0.000 0.293 20 Y C 2.396 178.009 175.900 -0.479 0.000 1.133 20 Y CA 0.670 58.376 58.100 -0.656 0.000 1.283 20 Y CB -1.125 37.198 38.460 -0.228 0.000 1.001 20 Y HN -0.076 nan 8.280 nan 0.000 0.555 21 A N -1.407 121.178 122.820 -0.393 0.000 2.206 21 A HA -0.040 4.278 4.320 -0.003 0.000 0.211 21 A C 0.931 178.103 177.584 -0.688 0.000 1.158 21 A CA 0.941 52.668 52.037 -0.516 0.000 0.761 21 A CB -0.625 17.980 19.000 -0.658 0.000 0.801 21 A HN 0.563 nan 8.150 nan 0.000 0.473 22 Y N -3.381 116.757 120.300 -0.270 0.000 2.426 22 Y HA 0.246 4.794 4.550 -0.003 0.000 0.249 22 Y C 1.370 177.330 175.900 0.100 0.000 1.103 22 Y CA -0.668 57.383 58.100 -0.081 0.000 1.256 22 Y CB 0.118 38.633 38.460 0.093 0.000 1.208 22 Y HN 0.246 nan 8.280 nan 0.000 0.519 23 F N 0.163 120.227 119.950 0.189 0.000 2.171 23 F HA -0.186 4.339 4.527 -0.003 0.000 0.300 23 F C 2.307 178.182 175.800 0.125 0.000 1.090 23 F CA 1.031 59.129 58.000 0.164 0.000 1.293 23 F CB -1.091 37.981 39.000 0.120 0.000 1.013 23 F HN -0.081 nan 8.300 nan 0.000 0.486 24 S N -0.124 115.734 115.700 0.264 0.000 2.354 24 S HA -0.321 4.147 4.470 -0.003 0.000 0.219 24 S C 1.995 176.684 174.600 0.149 0.000 1.035 24 S CA 1.539 59.840 58.200 0.168 0.000 1.037 24 S CB -0.741 62.519 63.200 0.099 0.000 0.956 24 S HN 0.418 nan 8.310 nan 0.000 0.428 25 Q N 1.158 121.031 119.800 0.121 0.000 2.156 25 Q HA -0.186 4.152 4.340 -0.003 0.000 0.211 25 Q C 1.915 178.008 176.000 0.155 0.000 0.995 25 Q CA 1.718 57.587 55.803 0.111 0.000 0.877 25 Q CB -0.610 28.174 28.738 0.078 0.000 0.920 25 Q HN 0.544 nan 8.270 nan 0.000 0.416 26 L N 0.162 121.512 121.223 0.212 0.000 1.976 26 L HA -0.215 4.123 4.340 -0.003 0.000 0.209 26 L C 2.810 179.799 176.870 0.198 0.000 1.071 26 L CA 2.093 57.068 54.840 0.225 0.000 0.746 26 L CB -0.622 41.609 42.059 0.288 0.000 0.890 26 L HN 0.395 nan 8.230 nan 0.000 0.432 27 R N -0.012 120.599 120.500 0.186 0.000 2.148 27 R HA -0.117 4.221 4.340 -0.003 0.000 0.223 27 R C 1.619 177.997 176.300 0.130 0.000 1.088 27 R CA 1.289 57.480 56.100 0.152 0.000 0.985 27 R CB -0.372 30.010 30.300 0.138 0.000 0.880 27 R HN 0.401 nan 8.270 nan 0.000 0.451 28 E N 0.461 120.735 120.200 0.123 0.000 2.250 28 E HA -0.027 4.321 4.350 -0.003 0.000 0.192 28 E C 1.239 177.897 176.600 0.098 0.000 0.986 28 E CA 0.800 57.260 56.400 0.100 0.000 0.849 28 E CB 0.393 30.145 29.700 0.087 0.000 0.797 28 E HN 0.495 nan 8.360 nan 0.000 0.482 29 E N -0.208 120.060 120.200 0.115 0.000 2.419 29 E HA 0.012 4.360 4.350 -0.003 0.000 0.197 29 E C 0.069 176.754 176.600 0.141 0.000 0.920 29 E CA 0.177 56.645 56.400 0.114 0.000 1.085 29 E CB 0.596 30.359 29.700 0.105 0.000 1.084 29 E HN -0.109 nan 8.360 nan 0.000 0.490 30 D N 0.818 121.330 120.400 0.186 0.000 2.551 30 D HA 0.130 4.768 4.640 -0.003 0.000 0.294 30 D C -2.026 174.429 176.300 0.259 0.000 1.201 30 D CA -2.129 52.014 54.000 0.239 0.000 0.941 30 D CB 1.069 42.076 40.800 0.344 0.000 0.995 30 D HN -0.058 nan 8.370 nan 0.000 0.502 31 P HA -0.013 nan 4.420 nan 0.000 0.231 31 P C 0.369 177.798 177.300 0.215 0.000 1.168 31 P CA 0.311 63.524 63.100 0.189 0.000 0.779 31 P CB 0.598 32.379 31.700 0.136 0.000 0.844 32 V N 1.369 121.425 119.914 0.236 0.000 2.326 32 V HA 0.117 4.235 4.120 -0.003 0.000 0.254 32 V C 0.302 176.660 176.094 0.439 0.000 1.022 32 V CA -0.861 61.604 62.300 0.274 0.000 1.074 32 V CB -0.843 31.059 31.823 0.131 0.000 1.305 32 V HN 0.237 nan 8.190 nan 0.000 0.506 33 H N 2.454 121.742 119.070 0.363 0.000 2.975 33 H HA 0.079 4.633 4.556 -0.003 0.000 0.303 33 H C -0.873 174.695 175.328 0.401 0.000 1.023 33 H CA 0.168 56.418 56.048 0.337 0.000 1.473 33 H CB 0.474 30.374 29.762 0.230 0.000 1.498 33 H HN 0.578 nan 8.280 nan 0.000 0.549 34 Y N 4.488 124.617 120.300 -0.286 0.000 2.335 34 Y HA 0.047 4.595 4.550 -0.003 0.000 0.331 34 Y C -0.017 175.639 175.900 -0.408 0.000 1.094 34 Y CA -0.605 57.213 58.100 -0.470 0.000 1.253 34 Y CB 0.609 38.785 38.460 -0.472 0.000 1.203 34 Y HN 0.630 nan 8.280 nan 0.000 0.508 35 E N 4.485 124.278 120.200 -0.678 0.000 2.070 35 E HA 0.139 4.487 4.350 -0.003 0.000 0.261 35 E C 0.180 176.308 176.600 -0.787 0.000 0.926 35 E CA -0.263 55.847 56.400 -0.484 0.000 0.760 35 E CB 0.677 30.341 29.700 -0.060 0.000 1.133 35 E HN 0.710 nan 8.360 nan 0.000 0.420 36 E N 0.915 120.734 120.200 -0.635 0.000 2.171 36 E HA -0.247 4.101 4.350 -0.003 0.000 0.197 36 E C 1.633 178.069 176.600 -0.273 0.000 0.997 36 E CA 1.572 57.714 56.400 -0.429 0.000 0.810 36 E CB -0.169 29.450 29.700 -0.134 0.000 0.738 36 E HN 0.523 nan 8.360 nan 0.000 0.467 37 S N -0.370 115.190 115.700 -0.234 0.000 2.402 37 S HA -0.056 4.412 4.470 -0.003 0.000 0.229 37 S C 1.052 175.577 174.600 -0.125 0.000 1.021 37 S CA 0.369 58.479 58.200 -0.151 0.000 0.974 37 S CB -0.137 62.976 63.200 -0.145 0.000 0.800 37 S HN 0.079 nan 8.310 nan 0.000 0.484 38 I N 0.952 121.429 120.570 -0.156 0.000 3.944 38 I HA 0.446 4.614 4.170 -0.003 0.000 0.259 38 I C -0.179 175.843 176.117 -0.158 0.000 1.337 38 I CA -0.687 60.556 61.300 -0.095 0.000 1.104 38 I CB 0.726 38.721 38.000 -0.008 0.000 1.465 38 I HN -0.025 nan 8.210 nan 0.000 0.564 39 D N 0.312 120.677 120.400 -0.057 0.000 2.795 39 D HA 0.422 5.060 4.640 -0.003 0.000 0.335 39 D C -1.411 174.919 176.300 0.050 0.000 1.262 39 D CA 0.140 54.151 54.000 0.019 0.000 0.885 39 D CB 0.345 41.206 40.800 0.101 0.000 1.047 39 D HN 0.387 nan 8.370 nan 0.000 0.500 40 S N 0.434 116.078 115.700 -0.093 0.000 2.569 40 S HA 0.507 4.975 4.470 -0.003 0.000 0.280 40 S C -1.255 173.326 174.600 -0.030 0.000 1.111 40 S CA -0.611 57.622 58.200 0.055 0.000 0.887 40 S CB 1.086 64.410 63.200 0.208 0.000 1.095 40 S HN 0.159 nan 8.310 nan 0.000 0.476 41 Y N 0.414 120.832 120.300 0.196 0.000 2.468 41 Y HA 0.626 5.174 4.550 -0.003 0.000 0.342 41 Y C -0.768 175.235 175.900 0.171 0.000 1.021 41 Y CA -0.726 57.538 58.100 0.273 0.000 1.079 41 Y CB 1.196 39.802 38.460 0.242 0.000 1.226 41 Y HN 0.568 nan 8.280 nan 0.000 0.460 42 F N 3.189 123.378 119.950 0.399 0.000 2.449 42 F HA 0.547 5.072 4.527 -0.003 0.000 0.342 42 F C -0.604 175.352 175.800 0.259 0.000 1.127 42 F CA -0.625 57.557 58.000 0.304 0.000 0.975 42 F CB 1.098 40.207 39.000 0.181 0.000 1.146 42 F HN 0.185 nan 8.300 nan 0.000 0.444 43 I N 2.488 123.237 120.570 0.298 0.000 2.362 43 I HA 0.223 4.391 4.170 -0.003 0.000 0.289 43 I C 0.600 176.799 176.117 0.137 0.000 0.994 43 I CA 0.204 61.616 61.300 0.187 0.000 1.158 43 I CB 1.962 40.016 38.000 0.091 0.000 1.315 43 I HN 0.624 nan 8.210 nan 0.000 0.451 44 S N 5.158 120.937 115.700 0.132 0.000 2.506 44 S HA 0.277 4.745 4.470 -0.003 0.000 0.230 44 S C 0.948 175.581 174.600 0.055 0.000 1.066 44 S CA 0.027 58.283 58.200 0.094 0.000 0.940 44 S CB 0.335 63.629 63.200 0.155 0.000 0.818 44 S HN 0.457 nan 8.310 nan 0.000 0.518 45 R N 0.897 121.446 120.500 0.082 0.000 2.491 45 R HA 0.105 4.443 4.340 -0.003 0.000 0.283 45 R C 0.669 177.019 176.300 0.083 0.000 1.072 45 R CA -0.073 56.087 56.100 0.100 0.000 1.048 45 R CB 0.191 30.565 30.300 0.123 0.000 0.983 45 R HN 0.435 nan 8.270 nan 0.000 0.450 46 Y N 3.104 123.374 120.300 -0.051 0.000 2.081 46 Y HA -0.337 4.211 4.550 -0.004 0.000 0.280 46 Y C 1.722 177.540 175.900 -0.137 0.000 1.163 46 Y CA 2.156 60.172 58.100 -0.141 0.000 1.135 46 Y CB -0.184 38.111 38.460 -0.275 0.000 0.970 46 Y HN 0.676 nan 8.280 nan 0.000 0.498 47 H N -0.699 118.520 119.070 0.248 0.000 2.462 47 H HA -0.112 4.442 4.556 -0.003 0.000 0.292 47 H C 1.754 177.119 175.328 0.062 0.000 1.049 47 H CA 1.099 57.246 56.048 0.165 0.000 1.334 47 H CB 0.031 29.911 29.762 0.197 0.000 1.404 47 H HN 0.411 nan 8.280 nan 0.000 0.544 48 D N 0.035 120.510 120.400 0.125 0.000 2.091 48 D HA -0.117 4.521 4.640 -0.003 0.000 0.199 48 D C 2.366 178.650 176.300 -0.027 0.000 0.980 48 D CA 0.825 54.845 54.000 0.033 0.000 0.831 48 D CB -0.368 40.440 40.800 0.013 0.000 0.987 48 D HN 0.137 nan 8.370 nan 0.000 0.460 49 V N 1.331 121.200 119.914 -0.074 0.000 2.252 49 V HA -0.281 3.837 4.120 -0.003 0.000 0.249 49 V C 2.637 178.627 176.094 -0.172 0.000 1.056 49 V CA 1.911 64.127 62.300 -0.141 0.000 1.022 49 V CB -0.505 31.227 31.823 -0.153 0.000 0.641 49 V HN 0.132 nan 8.190 nan 0.000 0.445 50 R N -1.355 118.998 120.500 -0.246 0.000 2.091 50 R HA -0.246 4.092 4.340 -0.003 0.000 0.238 50 R C 2.348 178.621 176.300 -0.045 0.000 1.136 50 R CA 2.280 58.245 56.100 -0.225 0.000 0.959 50 R CB -0.493 29.612 30.300 -0.326 0.000 0.856 50 R HN 0.636 nan 8.270 nan 0.000 0.437 51 Y N 0.653 120.919 120.300 -0.056 0.000 2.181 51 Y HA -0.206 4.342 4.550 -0.003 0.000 0.288 51 Y C 1.965 177.882 175.900 0.029 0.000 1.146 51 Y CA 1.948 60.087 58.100 0.065 0.000 1.164 51 Y CB -0.076 38.401 38.460 0.028 0.000 0.982 51 Y HN 0.042 nan 8.280 nan 0.000 0.515 52 I N -0.498 120.014 120.570 -0.098 0.000 2.163 52 I HA -0.333 3.835 4.170 -0.003 0.000 0.240 52 I C 2.256 178.215 176.117 -0.262 0.000 1.081 52 I CA 1.217 62.157 61.300 -0.600 0.000 1.353 52 I CB -0.439 37.077 38.000 -0.807 0.000 1.054 52 I HN 0.220 nan 8.210 nan 0.000 0.407 53 L N 0.002 121.123 121.223 -0.171 0.000 2.081 53 L HA -0.276 4.062 4.340 -0.003 0.000 0.212 53 L C 2.300 179.124 176.870 -0.077 0.000 1.080 53 L CA 1.526 56.308 54.840 -0.096 0.000 0.754 53 L CB -0.510 41.497 42.059 -0.086 0.000 0.893 53 L HN 0.382 nan 8.230 nan 0.000 0.433 54 Q N -1.494 118.228 119.800 -0.129 0.000 2.425 54 Q HA -0.014 4.324 4.340 -0.003 0.000 0.204 54 Q C -0.017 175.728 176.000 -0.425 0.000 0.933 54 Q CA 0.334 55.987 55.803 -0.250 0.000 0.939 54 Q CB 0.354 28.903 28.738 -0.315 0.000 1.044 54 Q HN 0.574 nan 8.270 nan 0.000 0.513 55 H N -0.321 118.704 119.070 -0.075 0.000 2.355 55 H HA 0.148 4.702 4.556 -0.003 0.000 0.232 55 H C -1.898 173.528 175.328 0.164 0.000 1.422 55 H CA -1.806 54.258 56.048 0.026 0.000 1.261 55 H CB 0.748 30.534 29.762 0.039 0.000 1.595 55 H HN 0.111 nan 8.280 nan 0.000 0.529 56 P HA -0.059 nan 4.420 nan 0.000 0.237 56 P C 0.729 178.067 177.300 0.064 0.000 1.178 56 P CA 0.726 63.874 63.100 0.080 0.000 0.766 56 P CB 0.596 32.286 31.700 -0.016 0.000 0.876 57 D N -0.768 119.676 120.400 0.074 0.000 2.194 57 D HA 0.014 4.653 4.640 -0.003 0.000 0.204 57 D C 1.760 178.048 176.300 -0.020 0.000 0.964 57 D CA 0.891 54.909 54.000 0.030 0.000 0.846 57 D CB -0.172 40.651 40.800 0.039 0.000 0.962 57 D HN 0.210 nan 8.370 nan 0.000 0.490 58 I N -1.081 119.469 120.570 -0.033 0.000 2.628 58 I HA -0.022 4.146 4.170 -0.003 0.000 0.255 58 I C 0.121 175.932 176.117 -0.509 0.000 1.119 58 I CA 0.363 61.483 61.300 -0.301 0.000 1.448 58 I CB 0.273 38.030 38.000 -0.405 0.000 1.133 58 I HN -0.214 nan 8.210 nan 0.000 0.438 59 F N 2.108 122.065 119.950 0.012 0.000 2.300 59 F HA 0.273 4.798 4.527 -0.003 0.000 0.364 59 F C 0.923 176.688 175.800 -0.058 0.000 1.090 59 F CA -1.189 56.798 58.000 -0.021 0.000 1.200 59 F CB -0.125 38.872 39.000 -0.006 0.000 1.493 59 F HN -0.138 nan 8.300 nan 0.000 0.518 60 T N -1.615 112.957 114.554 0.030 0.000 2.900 60 T HA 0.231 4.579 4.350 -0.003 0.000 0.307 60 T C 0.258 174.929 174.700 -0.047 0.000 1.065 60 T CA -0.508 61.580 62.100 -0.019 0.000 1.105 60 T CB 1.544 70.393 68.868 -0.033 0.000 0.979 60 T HN 0.446 nan 8.240 nan 0.000 0.544 61 T N 1.473 115.970 114.554 -0.096 0.000 2.902 61 T HA 0.440 4.788 4.350 -0.003 0.000 0.283 61 T C -0.708 173.953 174.700 -0.065 0.000 1.009 61 T CA -0.978 61.041 62.100 -0.135 0.000 1.051 61 T CB 0.415 69.073 68.868 -0.350 0.000 0.999 61 T HN 0.671 nan 8.240 nan 0.000 0.474 62 K N 3.318 123.693 120.400 -0.042 0.000 2.274 62 K HA 0.427 4.745 4.320 -0.003 0.000 0.262 62 K C 0.191 176.807 176.600 0.027 0.000 0.961 62 K CA -0.745 55.536 56.287 -0.011 0.000 0.833 62 K CB 1.664 34.148 32.500 -0.027 0.000 1.102 62 K HN 0.763 nan 8.250 nan 0.000 0.436 63 S N 2.370 118.095 115.700 0.042 0.000 2.593 63 S HA 0.147 4.615 4.470 -0.003 0.000 0.269 63 S C 1.382 176.011 174.600 0.049 0.000 1.334 63 S CA -0.617 57.623 58.200 0.066 0.000 1.015 63 S CB 0.511 63.747 63.200 0.061 0.000 0.912 63 S HN 0.590 nan 8.310 nan 0.000 0.541 64 L N 1.921 123.185 121.223 0.068 0.000 2.131 64 L HA -0.064 4.274 4.340 -0.003 0.000 0.210 64 L C 2.534 179.421 176.870 0.028 0.000 1.092 64 L CA 0.704 55.579 54.840 0.058 0.000 0.759 64 L CB -0.646 41.474 42.059 0.101 0.000 0.903 64 L HN 0.630 nan 8.230 nan 0.000 0.435 65 V N -0.339 119.587 119.914 0.020 0.000 2.515 65 V HA -0.253 3.865 4.120 -0.003 0.000 0.250 65 V C 2.433 178.508 176.094 -0.032 0.000 1.058 65 V CA 1.685 63.978 62.300 -0.010 0.000 1.064 65 V CB -0.323 31.495 31.823 -0.008 0.000 0.675 65 V HN 0.471 nan 8.190 nan 0.000 0.461 66 E N 0.082 120.273 120.200 -0.016 0.000 2.152 66 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 66 E C 2.346 178.930 176.600 -0.028 0.000 0.983 66 E CA 0.780 57.166 56.400 -0.023 0.000 0.818 66 E CB 0.071 29.766 29.700 -0.008 0.000 0.758 66 E HN 0.525 nan 8.360 nan 0.000 0.467 67 R N -0.544 119.947 120.500 -0.014 0.000 2.236 67 R HA 0.080 4.418 4.340 -0.003 0.000 0.208 67 R C 1.381 177.681 176.300 -0.000 0.000 1.036 67 R CA 0.726 56.833 56.100 0.011 0.000 1.001 67 R CB 0.302 30.609 30.300 0.011 0.000 0.896 67 R HN -0.018 nan 8.270 nan 0.000 0.464 68 A N 0.504 123.272 122.820 -0.087 0.000 2.545 68 A HA 0.065 4.383 4.320 -0.003 0.000 0.277 68 A C 1.420 178.800 177.584 -0.339 0.000 1.301 68 A CA -0.309 51.567 52.037 -0.268 0.000 0.935 68 A CB -0.049 18.861 19.000 -0.150 0.000 1.093 68 A HN 0.238 nan 8.150 nan 0.000 0.519 69 E N 0.999 121.061 120.200 -0.229 0.000 2.077 69 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 69 E C -0.903 175.553 176.600 -0.240 0.000 0.989 69 E CA 1.344 57.633 56.400 -0.186 0.000 0.800 69 E CB -0.438 29.198 29.700 -0.106 0.000 0.746 69 E HN 0.431 nan 8.360 nan 0.000 0.452 70 P HA -0.091 nan 4.420 nan 0.000 0.228 70 P C 0.811 177.878 177.300 -0.388 0.000 1.151 70 P CA 0.752 63.675 63.100 -0.296 0.000 0.770 70 P CB 0.232 31.809 31.700 -0.205 0.000 0.786 71 V N -2.200 117.369 119.914 -0.575 0.000 3.477 71 V HA 0.266 4.384 4.120 -0.003 0.000 0.297 71 V C 0.480 176.432 176.094 -0.236 0.000 1.433 71 V CA 0.134 62.200 62.300 -0.391 0.000 1.052 71 V CB -0.057 31.474 31.823 -0.487 0.000 0.895 71 V HN 0.049 nan 8.190 nan 0.000 0.438 72 M N 1.370 120.837 119.600 -0.221 0.000 2.046 72 M HA 0.430 4.908 4.480 -0.003 0.000 0.309 72 M C -0.053 176.175 176.300 -0.120 0.000 0.935 72 M CA -0.259 54.948 55.300 -0.155 0.000 0.915 72 M CB 0.945 33.458 32.600 -0.144 0.000 1.474 72 M HN 0.071 nan 8.290 nan 0.000 0.415 73 R N 2.223 122.660 120.500 -0.105 0.000 2.734 73 R HA 0.148 4.486 4.340 -0.003 0.000 0.266 73 R C 0.884 177.138 176.300 -0.077 0.000 1.044 73 R CA 1.065 57.115 56.100 -0.084 0.000 1.128 73 R CB 0.719 30.971 30.300 -0.081 0.000 1.010 73 R HN 0.973 nan 8.270 nan 0.000 0.461 74 G N 4.397 113.159 108.800 -0.063 0.000 2.679 74 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.217 74 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.217 74 G C -1.307 173.559 174.900 -0.056 0.000 1.267 74 G CA 0.378 45.445 45.100 -0.054 0.000 0.799 74 G HN 0.583 nan 8.290 nan 0.000 0.606 87 A N 1.755 124.593 122.820 0.030 0.000 3.029 87 A HA 0.496 4.814 4.320 -0.003 0.000 0.251 87 A C 0.913 178.504 177.584 0.011 0.000 1.749 87 A CA -0.154 51.902 52.037 0.033 0.000 1.386 87 A CB -0.605 18.431 19.000 0.059 0.000 1.043 87 A HN 0.496 nan 8.150 nan 0.000 0.638 88 K N -0.686 119.719 120.400 0.007 0.000 2.440 88 K HA 0.117 4.435 4.320 -0.003 0.000 0.207 88 K C 1.587 178.186 176.600 -0.002 0.000 1.112 88 K CA -0.141 56.147 56.287 0.002 0.000 1.036 88 K CB 0.506 33.008 32.500 0.003 0.000 0.935 88 K HN 0.464 nan 8.250 nan 0.000 0.564 89 R N 1.398 121.897 120.500 -0.002 0.000 2.070 89 R HA -0.026 4.312 4.340 -0.003 0.000 0.233 89 R C 1.004 177.300 176.300 -0.006 0.000 1.137 89 R CA 0.922 57.019 56.100 -0.005 0.000 0.945 89 R CB -0.219 30.079 30.300 -0.004 0.000 0.845 89 R HN -0.002 nan 8.270 nan 0.000 0.430 90 R N 1.514 122.006 120.500 -0.013 0.000 2.502 90 R HA -0.038 4.300 4.340 -0.003 0.000 0.292 90 R C 0.461 176.754 176.300 -0.011 0.000 0.998 90 R CA 0.401 56.489 56.100 -0.019 0.000 1.056 90 R CB 0.275 30.547 30.300 -0.047 0.000 0.939 90 R HN 0.276 nan 8.270 nan 0.000 0.411 91 I N 5.183 125.752 120.570 -0.003 0.000 3.976 91 I HA -0.076 4.092 4.170 -0.003 0.000 0.337 91 I C 1.777 177.906 176.117 0.020 0.000 1.359 91 I CA -0.002 61.300 61.300 0.002 0.000 1.098 91 I CB 0.754 38.755 38.000 0.002 0.000 1.027 91 I HN 0.575 nan 8.210 nan 0.000 0.394 92 V N -1.664 118.261 119.914 0.019 0.000 2.688 92 V HA -0.166 3.952 4.120 -0.003 0.000 0.256 92 V C 1.899 178.030 176.094 0.062 0.000 1.084 92 V CA 1.523 63.843 62.300 0.033 0.000 1.103 92 V CB -0.780 31.050 31.823 0.012 0.000 0.688 92 V HN 0.242 nan 8.190 nan 0.000 0.480 93 V N -0.004 119.938 119.914 0.046 0.000 2.426 93 V HA 0.005 4.123 4.120 -0.003 0.000 0.242 93 V C 2.788 178.929 176.094 0.078 0.000 1.036 93 V CA 1.927 64.268 62.300 0.068 0.000 1.044 93 V CB -0.804 31.034 31.823 0.026 0.000 0.688 93 V HN 0.467 nan 8.190 nan 0.000 0.462 94 R N 0.759 121.281 120.500 0.037 0.000 2.189 94 R HA -0.115 4.223 4.340 -0.003 0.000 0.223 94 R C 2.281 178.599 176.300 0.030 0.000 1.092 94 R CA 1.583 57.696 56.100 0.021 0.000 0.989 94 R CB -0.035 30.265 30.300 -0.000 0.000 0.876 94 R HN 0.683 nan 8.270 nan 0.000 0.457 95 S N -1.045 114.687 115.700 0.053 0.000 2.492 95 S HA -0.042 4.426 4.470 -0.003 0.000 0.218 95 S C 1.552 176.203 174.600 0.085 0.000 1.016 95 S CA -0.278 57.954 58.200 0.053 0.000 0.916 95 S CB -0.226 63.005 63.200 0.051 0.000 0.791 95 S HN 0.351 nan 8.310 nan 0.000 0.513 96 F N 2.779 122.725 119.950 -0.006 0.000 2.098 96 F HA 0.240 4.766 4.527 -0.002 0.000 0.294 96 F C 1.796 177.600 175.800 0.006 0.000 1.107 96 F CA 0.771 58.767 58.000 -0.007 0.000 1.234 96 F CB -0.526 38.456 39.000 -0.030 0.000 1.002 96 F HN 0.096 nan 8.300 nan 0.000 0.472 97 I N 0.738 121.237 120.570 -0.118 0.000 2.145 97 I HA -0.332 3.836 4.170 -0.003 0.000 0.244 97 I C 2.693 178.730 176.117 -0.134 0.000 1.075 97 I CA 1.788 62.957 61.300 -0.219 0.000 1.332 97 I CB -1.319 36.630 38.000 -0.085 0.000 1.033 97 I HN 0.368 nan 8.210 nan 0.000 0.410 98 G N -0.199 108.565 108.800 -0.061 0.000 2.448 98 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.219 98 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.219 98 G C 1.031 175.909 174.900 -0.037 0.000 1.127 98 G CA 0.965 46.053 45.100 -0.019 0.000 0.766 98 G HN 0.342 nan 8.290 nan 0.000 0.552 99 D N -0.116 120.227 120.400 -0.095 0.000 2.367 99 D HA 0.300 4.938 4.640 -0.003 0.000 0.207 99 D C 2.441 178.738 176.300 -0.005 0.000 1.034 99 D CA 0.637 54.633 54.000 -0.006 0.000 0.861 99 D CB 0.204 41.009 40.800 0.007 0.000 0.943 99 D HN 0.277 nan 8.370 nan 0.000 0.515 100 A N 0.742 123.359 122.820 -0.339 0.000 1.843 100 A HA -0.045 4.273 4.320 -0.003 0.000 0.213 100 A C 1.943 179.562 177.584 0.058 0.000 1.202 100 A CA 0.574 52.435 52.037 -0.293 0.000 0.607 100 A CB -0.837 17.757 19.000 -0.677 0.000 0.847 100 A HN 0.184 nan 8.150 nan 0.000 0.445 101 L N 0.697 122.012 121.223 0.153 0.000 2.107 101 L HA -0.358 3.980 4.340 -0.003 0.000 0.240 101 L C 1.976 178.820 176.870 -0.044 0.000 1.115 101 L CA 3.055 57.936 54.840 0.070 0.000 0.840 101 L CB -1.082 41.008 42.059 0.052 0.000 0.935 101 L HN 0.554 nan 8.230 nan 0.000 0.449 102 D N -1.577 118.781 120.400 -0.071 0.000 2.126 102 D HA -0.245 4.393 4.640 -0.003 0.000 0.190 102 D C 2.013 178.172 176.300 -0.235 0.000 1.001 102 D CA 2.287 56.168 54.000 -0.200 0.000 0.841 102 D CB -0.110 40.506 40.800 -0.307 0.000 0.949 102 D HN 0.740 nan 8.370 nan 0.000 0.446 103 H N -1.318 117.732 119.070 -0.034 0.000 2.563 103 H HA 0.286 4.841 4.556 -0.002 0.000 0.264 103 H C 1.460 176.792 175.328 0.006 0.000 0.957 103 H CA 0.161 56.202 56.048 -0.013 0.000 1.173 103 H CB 0.401 30.157 29.762 -0.010 0.000 1.420 103 H HN 0.126 nan 8.280 nan 0.000 0.551 104 L N -0.706 120.583 121.223 0.109 0.000 2.616 104 L HA 0.113 4.451 4.340 -0.003 0.000 0.229 104 L C 1.678 178.573 176.870 0.040 0.000 1.110 104 L CA 0.086 54.985 54.840 0.099 0.000 0.884 104 L CB 0.227 42.387 42.059 0.169 0.000 1.115 104 L HN 0.148 nan 8.230 nan 0.000 0.481 105 S N 1.065 116.759 115.700 -0.009 0.000 2.383 105 S HA -0.098 4.370 4.470 -0.003 0.000 0.229 105 S C -0.596 174.004 174.600 -0.000 0.000 1.030 105 S CA 1.432 59.611 58.200 -0.035 0.000 1.002 105 S CB -0.774 62.386 63.200 -0.067 0.000 0.829 105 S HN 0.307 nan 8.310 nan 0.000 0.467 106 P HA -0.009 nan 4.420 nan 0.000 0.215 106 P C 1.393 178.717 177.300 0.041 0.000 1.157 106 P CA 0.807 63.921 63.100 0.023 0.000 0.863 106 P CB -0.118 31.596 31.700 0.023 0.000 0.787 107 L N -1.331 119.921 121.223 0.048 0.000 2.079 107 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 107 L C 2.397 179.308 176.870 0.068 0.000 1.081 107 L CA 1.420 56.293 54.840 0.055 0.000 0.752 107 L CB -0.886 41.207 42.059 0.057 0.000 0.896 107 L HN -0.057 nan 8.230 nan 0.000 0.433 108 I N -0.096 120.517 120.570 0.073 0.000 2.179 108 I HA -0.327 3.841 4.170 -0.003 0.000 0.242 108 I C 2.719 178.963 176.117 0.212 0.000 1.088 108 I CA 1.412 62.794 61.300 0.136 0.000 1.357 108 I CB -0.376 37.687 38.000 0.105 0.000 1.051 108 I HN 0.214 nan 8.210 nan 0.000 0.409 109 K N 0.738 121.209 120.400 0.119 0.000 2.074 109 K HA -0.298 4.020 4.320 -0.003 0.000 0.209 109 K C 2.273 178.934 176.600 0.101 0.000 1.048 109 K CA 1.839 58.181 56.287 0.091 0.000 0.926 109 K CB -0.161 32.364 32.500 0.041 0.000 0.713 109 K HN 0.331 nan 8.250 nan 0.000 0.444 110 Q N 0.096 119.949 119.800 0.090 0.000 2.079 110 Q HA -0.162 4.176 4.340 -0.003 0.000 0.200 110 Q C 1.648 177.715 176.000 0.112 0.000 0.974 110 Q CA 1.352 57.203 55.803 0.079 0.000 0.840 110 Q CB 0.026 28.798 28.738 0.057 0.000 0.898 110 Q HN 0.388 nan 8.270 nan 0.000 0.430 111 N N 0.694 119.485 118.700 0.151 0.000 2.058 111 N HA -0.157 4.581 4.740 -0.003 0.000 0.191 111 N C 1.742 177.439 175.510 0.311 0.000 1.037 111 N CA 1.468 54.631 53.050 0.189 0.000 0.848 111 N CB -0.521 38.054 38.487 0.147 0.000 1.021 111 N HN 0.323 nan 8.380 nan 0.000 0.422 112 A N 1.548 124.610 122.820 0.404 0.000 1.892 112 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 112 A C 2.138 179.874 177.584 0.254 0.000 1.188 112 A CA 1.666 53.913 52.037 0.351 0.000 0.631 112 A CB -0.614 18.466 19.000 0.135 0.000 0.822 112 A HN 0.393 nan 8.150 nan 0.000 0.447 113 E N -0.335 119.950 120.200 0.141 0.000 2.051 113 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 113 E C 1.839 178.495 176.600 0.093 0.000 0.991 113 E CA 1.113 57.559 56.400 0.076 0.000 0.799 113 E CB -0.221 29.506 29.700 0.046 0.000 0.748 113 E HN 0.543 nan 8.360 nan 0.000 0.449 114 N N 0.680 119.444 118.700 0.107 0.000 2.166 114 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 114 N C 1.816 177.399 175.510 0.123 0.000 1.019 114 N CA 0.897 53.999 53.050 0.088 0.000 0.856 114 N CB -0.090 38.434 38.487 0.062 0.000 0.993 114 N HN 0.155 nan 8.380 nan 0.000 0.426 115 L N 0.059 121.406 121.223 0.207 0.000 2.341 115 L HA 0.099 4.437 4.340 -0.003 0.000 0.214 115 L C 1.821 178.950 176.870 0.432 0.000 1.115 115 L CA 0.271 55.291 54.840 0.301 0.000 0.820 115 L CB -0.033 42.217 42.059 0.319 0.000 0.944 115 L HN 0.069 nan 8.230 nan 0.000 0.452 116 L N -0.882 120.532 121.223 0.319 0.000 2.446 116 L HA 0.033 4.371 4.340 -0.003 0.000 0.219 116 L C 2.721 179.688 176.870 0.162 0.000 1.116 116 L CA 0.401 55.360 54.840 0.198 0.000 0.844 116 L CB -0.458 41.553 42.059 -0.080 0.000 0.970 116 L HN 0.182 nan 8.230 nan 0.000 0.457 117 A N 1.246 124.129 122.820 0.104 0.000 1.908 117 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 117 A C -0.037 177.536 177.584 -0.019 0.000 1.181 117 A CA 1.638 53.698 52.037 0.038 0.000 0.627 117 A CB -1.723 17.292 19.000 0.025 0.000 0.818 117 A HN 0.280 nan 8.150 nan 0.000 0.445 118 P HA -0.089 nan 4.420 nan 0.000 0.222 118 P C 0.366 177.397 177.300 -0.450 0.000 1.147 118 P CA 0.966 63.853 63.100 -0.354 0.000 0.790 118 P CB -0.126 31.214 31.700 -0.600 0.000 0.780 119 Y N -2.017 118.341 120.300 0.096 0.000 2.462 119 Y HA 0.186 4.734 4.550 -0.004 0.000 0.261 119 Y C 1.974 178.005 175.900 0.219 0.000 1.146 119 Y CA -0.071 58.113 58.100 0.141 0.000 1.283 119 Y CB -0.661 37.899 38.460 0.166 0.000 1.090 119 Y HN -0.178 nan 8.280 nan 0.000 0.526 120 L N 0.196 121.572 121.223 0.257 0.000 2.201 120 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 120 L C 2.407 179.419 176.870 0.236 0.000 1.105 120 L CA 1.526 56.542 54.840 0.294 0.000 0.775 120 L CB -0.150 41.985 42.059 0.126 0.000 0.913 120 L HN 0.303 nan 8.230 nan 0.000 0.440 121 E N 0.324 120.595 120.200 0.119 0.000 2.122 121 E HA -0.139 4.209 4.350 -0.003 0.000 0.190 121 E C 2.318 178.932 176.600 0.024 0.000 0.977 121 E CA 0.350 56.785 56.400 0.059 0.000 0.820 121 E CB 0.199 29.913 29.700 0.025 0.000 0.770 121 E HN 0.376 nan 8.360 nan 0.000 0.462 122 R N -0.347 120.167 120.500 0.024 0.000 2.091 122 R HA -0.090 4.248 4.340 -0.003 0.000 0.238 122 R C 1.673 177.887 176.300 -0.144 0.000 1.136 122 R CA 1.032 57.116 56.100 -0.026 0.000 0.959 122 R CB -0.451 29.863 30.300 0.024 0.000 0.856 122 R HN 0.359 nan 8.270 nan 0.000 0.437 123 G N 1.167 109.812 108.800 -0.259 0.000 2.143 123 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.248 123 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.248 123 G C -0.239 173.935 174.900 -1.210 0.000 0.991 123 G CA 0.484 45.081 45.100 -0.839 0.000 0.689 123 G HN 0.327 nan 8.290 nan 0.000 0.522 124 K N -0.544 119.477 120.400 -0.632 0.000 2.426 124 K HA 0.781 5.099 4.320 -0.003 0.000 0.251 124 K C -0.675 175.925 176.600 -0.000 0.000 0.941 124 K CA -0.470 55.623 56.287 -0.324 0.000 0.808 124 K CB 2.406 34.822 32.500 -0.142 0.000 1.265 124 K HN 0.243 nan 8.250 nan 0.000 0.432 125 S N 0.596 116.316 115.700 0.034 0.000 2.552 125 S HA 0.175 4.643 4.470 -0.003 0.000 0.272 125 S C -2.208 172.340 174.600 -0.086 0.000 1.150 125 S CA -0.760 57.422 58.200 -0.029 0.000 0.849 125 S CB 1.439 64.668 63.200 0.049 0.000 1.113 125 S HN 0.641 nan 8.310 nan 0.000 0.458 126 D N 3.495 123.806 120.400 -0.148 0.000 2.454 126 D HA 0.293 4.931 4.640 -0.003 0.000 0.225 126 D C 1.144 177.409 176.300 -0.059 0.000 1.081 126 D CA -0.363 53.584 54.000 -0.089 0.000 0.864 126 D CB 0.686 41.455 40.800 -0.052 0.000 1.040 126 D HN 0.577 nan 8.370 nan 0.000 0.517 127 L N 2.828 124.031 121.223 -0.032 0.000 2.265 127 L HA -0.129 4.209 4.340 -0.003 0.000 0.215 127 L C 2.126 179.076 176.870 0.133 0.000 1.117 127 L CA 0.475 55.347 54.840 0.054 0.000 0.782 127 L CB 0.092 42.155 42.059 0.007 0.000 0.914 127 L HN 0.318 nan 8.230 nan 0.000 0.441 128 V N 0.055 120.018 119.914 0.081 0.000 2.256 128 V HA -0.221 3.897 4.120 -0.003 0.000 0.240 128 V C 1.732 177.874 176.094 0.079 0.000 1.036 128 V CA 2.232 64.587 62.300 0.092 0.000 1.008 128 V CB -0.438 31.434 31.823 0.081 0.000 0.648 128 V HN 0.477 nan 8.190 nan 0.000 0.453 129 N N -0.278 118.455 118.700 0.054 0.000 2.395 129 N HA -0.065 4.673 4.740 -0.003 0.000 0.175 129 N C 1.054 176.587 175.510 0.039 0.000 1.029 129 N CA 0.791 53.871 53.050 0.049 0.000 0.897 129 N CB 0.085 38.598 38.487 0.043 0.000 0.991 129 N HN 0.384 nan 8.380 nan 0.000 0.441 130 D N -1.136 119.255 120.400 -0.014 0.000 2.366 130 D HA 0.073 4.712 4.640 -0.003 0.000 0.205 130 D C 0.529 176.833 176.300 0.006 0.000 1.022 130 D CA 0.351 54.285 54.000 -0.110 0.000 0.868 130 D CB 0.405 40.898 40.800 -0.511 0.000 0.953 130 D HN 0.201 nan 8.370 nan 0.000 0.514 131 F N -0.215 119.684 119.950 -0.086 0.000 2.102 131 F HA 0.289 4.813 4.527 -0.004 0.000 0.254 131 F C 2.029 177.880 175.800 0.085 0.000 0.975 131 F CA 0.734 58.727 58.000 -0.012 0.000 1.176 131 F CB -0.212 38.732 39.000 -0.094 0.000 1.358 131 F HN -0.110 nan 8.300 nan 0.000 0.728 132 G N 1.897 110.709 108.800 0.020 0.000 2.545 132 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 132 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 132 G C 1.568 176.471 174.900 0.006 0.000 1.218 132 G CA 1.365 46.456 45.100 -0.016 0.000 0.787 132 G HN 0.359 nan 8.290 nan 0.000 0.571 133 K N -0.199 120.228 120.400 0.044 0.000 2.020 133 K HA -0.115 4.203 4.320 -0.003 0.000 0.212 133 K C 2.770 179.375 176.600 0.008 0.000 1.050 133 K CA 1.833 58.150 56.287 0.050 0.000 0.929 133 K CB -0.729 31.817 32.500 0.077 0.000 0.714 133 K HN 0.272 nan 8.250 nan 0.000 0.443 134 T N 1.426 115.987 114.554 0.012 0.000 2.720 134 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 134 T C 1.536 176.192 174.700 -0.072 0.000 1.037 134 T CA 1.489 63.600 62.100 0.019 0.000 1.144 134 T CB -0.402 68.514 68.868 0.079 0.000 0.864 134 T HN 0.247 nan 8.240 nan 0.000 0.444 135 F N 2.357 122.113 119.950 -0.324 0.000 2.102 135 F HA 0.011 4.536 4.527 -0.004 0.000 0.298 135 F C 2.454 178.136 175.800 -0.197 0.000 1.105 135 F CA 1.055 58.825 58.000 -0.384 0.000 1.239 135 F CB -0.727 37.781 39.000 -0.820 0.000 0.991 135 F HN 0.140 nan 8.300 nan 0.000 0.474 136 A N 0.087 122.729 122.820 -0.295 0.000 1.902 136 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 136 A C 2.325 179.745 177.584 -0.273 0.000 1.181 136 A CA 1.901 53.763 52.037 -0.292 0.000 0.623 136 A CB -1.424 17.556 19.000 -0.033 0.000 0.818 136 A HN 0.307 nan 8.150 nan 0.000 0.443 137 V N -0.813 118.976 119.914 -0.208 0.000 2.255 137 V HA -0.353 3.765 4.120 -0.003 0.000 0.247 137 V C 2.684 178.678 176.094 -0.168 0.000 1.051 137 V CA 2.213 64.404 62.300 -0.180 0.000 1.018 137 V CB -1.060 30.694 31.823 -0.116 0.000 0.641 137 V HN 0.715 nan 8.190 nan 0.000 0.445 138 C N -0.838 118.342 119.300 -0.200 0.000 2.413 138 C HA -0.113 4.345 4.460 -0.003 0.000 0.277 138 C C 2.755 177.616 174.990 -0.215 0.000 1.265 138 C CA 0.956 59.858 59.018 -0.193 0.000 1.752 138 C CB -0.827 26.782 27.740 -0.218 0.000 1.998 138 C HN 0.454 nan 8.230 nan 0.000 0.489 139 V N 0.498 120.193 119.914 -0.364 0.000 2.307 139 V HA -0.201 3.917 4.120 -0.003 0.000 0.245 139 V C 2.500 178.542 176.094 -0.087 0.000 1.045 139 V CA 2.572 64.718 62.300 -0.257 0.000 1.024 139 V CB -1.086 30.491 31.823 -0.409 0.000 0.651 139 V HN 0.594 nan 8.190 nan 0.000 0.449 140 T N -0.053 114.435 114.554 -0.110 0.000 2.684 140 T HA -0.262 4.086 4.350 -0.003 0.000 0.267 140 T C 1.888 176.565 174.700 -0.039 0.000 1.036 140 T CA 1.947 64.005 62.100 -0.070 0.000 1.148 140 T CB -0.346 68.468 68.868 -0.091 0.000 0.863 140 T HN 0.304 nan 8.240 nan 0.000 0.436 141 M N 1.016 120.588 119.600 -0.047 0.000 2.195 141 M HA -0.145 4.333 4.480 -0.003 0.000 0.260 141 M C 1.938 178.248 176.300 0.016 0.000 1.066 141 M CA 1.368 56.664 55.300 -0.006 0.000 1.089 141 M CB -0.423 32.172 32.600 -0.009 0.000 1.377 141 M HN 0.127 nan 8.290 nan 0.000 0.411 142 D N 0.090 120.495 120.400 0.008 0.000 2.123 142 D HA -0.133 4.505 4.640 -0.003 0.000 0.200 142 D C 1.828 178.179 176.300 0.084 0.000 0.976 142 D CA 1.143 55.169 54.000 0.043 0.000 0.831 142 D CB -0.223 40.601 40.800 0.040 0.000 0.974 142 D HN 0.348 nan 8.370 nan 0.000 0.469 143 M N 0.121 119.773 119.600 0.086 0.000 2.106 143 M HA -0.159 4.320 4.480 -0.003 0.000 0.259 143 M C 1.477 177.850 176.300 0.122 0.000 1.068 143 M CA 1.457 56.838 55.300 0.135 0.000 1.100 143 M CB 0.037 32.649 32.600 0.020 0.000 1.351 143 M HN -0.057 nan 8.290 nan 0.000 0.404 144 L N -0.415 120.834 121.223 0.044 0.000 2.592 144 L HA 0.267 4.605 4.340 -0.003 0.000 0.227 144 L C 1.172 178.051 176.870 0.016 0.000 1.127 144 L CA 0.182 55.025 54.840 0.005 0.000 0.884 144 L CB -0.780 41.287 42.059 0.013 0.000 1.065 144 L HN 0.628 nan 8.230 nan 0.000 0.457 145 G N 1.486 110.311 108.800 0.042 0.000 2.323 145 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.292 145 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.292 145 G C -0.012 174.917 174.900 0.048 0.000 1.040 145 G CA 0.114 45.239 45.100 0.042 0.000 0.942 145 G HN 0.272 nan 8.290 nan 0.000 0.506 146 L N -0.177 121.088 121.223 0.070 0.000 2.343 146 L HA 0.397 4.735 4.340 -0.003 0.000 0.275 146 L C 0.530 177.465 176.870 0.108 0.000 1.056 146 L CA -1.109 53.803 54.840 0.119 0.000 0.804 146 L CB 1.141 43.309 42.059 0.183 0.000 1.203 146 L HN 0.104 nan 8.230 nan 0.000 0.440 147 D N 1.885 122.366 120.400 0.135 0.000 2.389 147 D HA -0.020 4.618 4.640 -0.003 0.000 0.263 147 D C 0.694 177.059 176.300 0.109 0.000 1.255 147 D CA 0.359 54.425 54.000 0.110 0.000 0.914 147 D CB 0.980 41.852 40.800 0.120 0.000 1.116 147 D HN 0.359 nan 8.370 nan 0.000 0.502 148 K N 2.869 123.314 120.400 0.075 0.000 2.439 148 K HA -0.030 4.288 4.320 -0.003 0.000 0.197 148 K C 1.919 178.604 176.600 0.142 0.000 1.041 148 K CA 0.094 56.423 56.287 0.070 0.000 0.970 148 K CB 0.201 32.700 32.500 -0.002 0.000 0.773 148 K HN 0.319 nan 8.250 nan 0.000 0.479 149 R N 1.120 121.692 120.500 0.121 0.000 2.153 149 R HA -0.194 4.144 4.340 -0.003 0.000 0.252 149 R C 0.447 176.817 176.300 0.117 0.000 1.158 149 R CA 1.854 58.031 56.100 0.128 0.000 0.975 149 R CB -0.035 30.320 30.300 0.091 0.000 0.871 149 R HN 0.179 nan 8.270 nan 0.000 0.450 150 D N -1.077 119.372 120.400 0.083 0.000 2.328 150 D HA -0.029 4.609 4.640 -0.003 0.000 0.221 150 D C 1.176 177.383 176.300 -0.154 0.000 1.072 150 D CA 0.384 54.359 54.000 -0.042 0.000 0.850 150 D CB -0.047 40.749 40.800 -0.006 0.000 0.922 150 D HN 0.617 nan 8.370 nan 0.000 0.516 151 H N 0.003 118.998 119.070 -0.125 0.000 2.422 151 H HA -0.025 4.530 4.556 -0.003 0.000 0.298 151 H C 1.512 176.725 175.328 -0.191 0.000 1.098 151 H CA 1.306 57.266 56.048 -0.147 0.000 1.315 151 H CB -0.048 29.662 29.762 -0.087 0.000 1.382 151 H HN 0.097 nan 8.280 nan 0.000 0.523 152 E N 1.347 121.112 120.200 -0.725 0.000 2.031 152 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 152 E C 2.123 178.434 176.600 -0.483 0.000 0.994 152 E CA 1.299 57.374 56.400 -0.543 0.000 0.800 152 E CB 0.026 29.449 29.700 -0.461 0.000 0.752 152 E HN 0.515 nan 8.360 nan 0.000 0.447 153 K N 0.472 120.506 120.400 -0.610 0.000 2.000 153 K HA -0.212 4.107 4.320 -0.003 0.000 0.218 153 K C 2.172 177.937 176.600 -1.391 0.000 1.053 153 K CA 1.511 57.127 56.287 -1.118 0.000 0.946 153 K CB -0.402 31.371 32.500 -1.212 0.000 0.723 153 K HN 0.035 nan 8.250 nan 0.000 0.446 154 I N 1.071 121.086 120.570 -0.925 0.000 2.423 154 I HA -0.261 3.907 4.170 -0.003 0.000 0.254 154 I C 2.535 178.505 176.117 -0.245 0.000 1.151 154 I CA 1.209 62.192 61.300 -0.529 0.000 1.421 154 I CB -0.346 37.462 38.000 -0.319 0.000 1.079 154 I HN 0.128 nan 8.210 nan 0.000 0.431 155 S N -0.282 115.272 115.700 -0.243 0.000 2.362 155 S HA -0.118 4.350 4.470 -0.003 0.000 0.221 155 S C 1.948 176.561 174.600 0.022 0.000 1.032 155 S CA 0.949 59.118 58.200 -0.052 0.000 0.973 155 S CB -0.126 63.045 63.200 -0.049 0.000 0.849 155 S HN 0.479 nan 8.310 nan 0.000 0.465 156 E N 0.011 120.148 120.200 -0.105 0.000 2.118 156 E HA -0.171 4.177 4.350 -0.003 0.000 0.195 156 E C 1.765 178.491 176.600 0.210 0.000 0.992 156 E CA 1.301 57.720 56.400 0.032 0.000 0.804 156 E CB -0.168 29.520 29.700 -0.022 0.000 0.741 156 E HN 0.640 nan 8.360 nan 0.000 0.458 157 W N 0.195 121.539 121.300 0.073 0.000 2.453 157 W HA -0.047 4.611 4.660 -0.003 0.000 0.289 157 W C 2.239 178.777 176.519 0.032 0.000 1.215 157 W CA 0.852 58.197 57.345 0.000 0.000 1.297 157 W CB -1.289 28.105 29.460 -0.109 0.000 1.113 157 W HN 0.317 nan 8.180 nan 0.000 0.551 158 H N 0.071 119.259 119.070 0.198 0.000 2.353 158 H HA -0.131 4.423 4.556 -0.003 0.000 0.300 158 H C 2.244 177.659 175.328 0.145 0.000 1.090 158 H CA 2.713 58.843 56.048 0.137 0.000 1.327 158 H CB -0.199 29.616 29.762 0.087 0.000 1.383 158 H HN -0.215 nan 8.280 nan 0.000 0.508 159 S N -0.479 115.265 115.700 0.072 0.000 2.353 159 S HA -0.159 4.309 4.470 -0.003 0.000 0.222 159 S C 2.394 177.042 174.600 0.080 0.000 1.035 159 S CA 1.132 59.359 58.200 0.045 0.000 1.025 159 S CB -0.997 62.297 63.200 0.157 0.000 0.902 159 S HN 0.779 nan 8.310 nan 0.000 0.440 160 G N 1.275 110.185 108.800 0.183 0.000 2.529 160 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 160 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 160 G C 1.470 176.441 174.900 0.118 0.000 1.177 160 G CA 1.451 46.667 45.100 0.192 0.000 0.773 160 G HN 0.443 nan 8.290 nan 0.000 0.573 161 V N 1.643 121.591 119.914 0.056 0.000 2.244 161 V HA -0.076 4.042 4.120 -0.003 0.000 0.244 161 V C 3.357 179.485 176.094 0.057 0.000 1.042 161 V CA 1.997 64.325 62.300 0.047 0.000 1.006 161 V CB -1.247 30.583 31.823 0.011 0.000 0.641 161 V HN 0.508 nan 8.190 nan 0.000 0.446 162 A N 0.383 123.166 122.820 -0.062 0.000 1.954 162 A HA -0.422 3.896 4.320 -0.003 0.000 0.222 162 A C 2.003 179.619 177.584 0.053 0.000 1.199 162 A CA 2.750 54.755 52.037 -0.054 0.000 0.657 162 A CB -1.014 17.833 19.000 -0.254 0.000 0.823 162 A HN 0.675 nan 8.150 nan 0.000 0.463 163 D N -2.134 118.307 120.400 0.069 0.000 2.178 163 D HA -0.145 4.493 4.640 -0.003 0.000 0.201 163 D C 1.557 177.911 176.300 0.090 0.000 0.980 163 D CA 1.309 55.362 54.000 0.088 0.000 0.842 163 D CB -0.195 40.673 40.800 0.114 0.000 0.948 163 D HN 0.492 nan 8.370 nan 0.000 0.472 164 F N 0.125 120.089 119.950 0.022 0.000 2.060 164 F HA -0.070 4.455 4.527 -0.003 0.000 0.295 164 F C 1.942 177.738 175.800 -0.007 0.000 1.120 164 F CA 1.013 59.020 58.000 0.012 0.000 1.205 164 F CB -0.209 38.793 39.000 0.005 0.000 0.986 164 F HN -0.072 nan 8.300 nan 0.000 0.470 165 I N 0.650 121.406 120.570 0.310 0.000 2.118 165 I HA -0.361 3.807 4.170 -0.003 0.000 0.241 165 I C 2.535 178.634 176.117 -0.029 0.000 1.070 165 I CA 2.279 63.665 61.300 0.144 0.000 1.327 165 I CB -1.050 36.992 38.000 0.070 0.000 1.034 165 I HN 0.351 nan 8.210 nan 0.000 0.405 166 T N -3.394 111.188 114.554 0.047 0.000 3.160 166 T HA 0.113 4.461 4.350 -0.003 0.000 0.257 166 T C 0.876 175.601 174.700 0.041 0.000 1.147 166 T CA 0.058 62.233 62.100 0.125 0.000 1.064 166 T CB -0.290 68.695 68.868 0.194 0.000 0.949 166 T HN 0.094 nan 8.240 nan 0.000 0.526 167 S N 0.489 116.143 115.700 -0.077 0.000 2.451 167 S HA 0.529 4.997 4.470 -0.003 0.000 0.301 167 S C 0.907 175.396 174.600 -0.184 0.000 1.116 167 S CA -0.866 57.256 58.200 -0.131 0.000 1.093 167 S CB 1.453 64.546 63.200 -0.180 0.000 1.017 167 S HN 0.400 nan 8.310 nan 0.000 0.482 168 I N 3.031 123.526 120.570 -0.125 0.000 2.202 168 I HA -0.078 4.090 4.170 -0.003 0.000 0.242 168 I C 0.446 176.473 176.117 -0.151 0.000 1.091 168 I CA 1.030 62.256 61.300 -0.123 0.000 1.368 168 I CB 0.123 38.063 38.000 -0.099 0.000 1.058 168 I HN 0.698 nan 8.210 nan 0.000 0.410 169 S N -0.704 114.907 115.700 -0.149 0.000 2.565 169 S HA 0.505 4.973 4.470 -0.003 0.000 0.269 169 S C -1.053 173.473 174.600 -0.124 0.000 1.153 169 S CA -0.955 57.160 58.200 -0.142 0.000 0.835 169 S CB 2.053 65.196 63.200 -0.094 0.000 1.122 169 S HN 0.287 nan 8.310 nan 0.000 0.462 170 Q N 1.007 120.745 119.800 -0.105 0.000 2.394 170 Q HA 0.641 4.979 4.340 -0.003 0.000 0.273 170 Q C -0.551 175.437 176.000 -0.021 0.000 1.089 170 Q CA -0.893 54.873 55.803 -0.061 0.000 0.812 170 Q CB 2.452 31.157 28.738 -0.055 0.000 1.353 170 Q HN 0.948 nan 8.270 nan 0.000 0.438 171 S N 0.705 116.401 115.700 -0.006 0.000 2.593 171 S HA 0.203 4.671 4.470 -0.003 0.000 0.269 171 S C -1.962 172.654 174.600 0.025 0.000 1.334 171 S CA -0.952 57.251 58.200 0.004 0.000 1.015 171 S CB 0.684 63.884 63.200 0.001 0.000 0.912 171 S HN 0.382 nan 8.310 nan 0.000 0.541 172 P HA -0.136 nan 4.420 nan 0.000 0.216 172 P C 1.449 178.778 177.300 0.049 0.000 1.153 172 P CA 1.424 64.546 63.100 0.037 0.000 0.858 172 P CB 0.052 31.767 31.700 0.023 0.000 0.789 173 E N -0.469 119.753 120.200 0.036 0.000 2.047 173 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 173 E C 1.978 178.626 176.600 0.081 0.000 0.987 173 E CA 1.238 57.662 56.400 0.040 0.000 0.799 173 E CB -0.577 29.127 29.700 0.007 0.000 0.752 173 E HN 0.052 nan 8.360 nan 0.000 0.449 174 A N 1.295 124.159 122.820 0.073 0.000 1.877 174 A HA -0.227 4.091 4.320 -0.003 0.000 0.216 174 A C 2.186 179.877 177.584 0.179 0.000 1.186 174 A CA 1.924 54.031 52.037 0.117 0.000 0.620 174 A CB -0.618 18.423 19.000 0.068 0.000 0.822 174 A HN 0.239 nan 8.150 nan 0.000 0.443 175 R N 0.182 120.768 120.500 0.144 0.000 2.096 175 R HA 0.015 4.353 4.340 -0.003 0.000 0.235 175 R C 1.988 178.391 176.300 0.171 0.000 1.127 175 R CA 1.908 58.119 56.100 0.185 0.000 0.968 175 R CB -0.702 29.697 30.300 0.165 0.000 0.861 175 R HN 0.359 nan 8.270 nan 0.000 0.440 176 A N -0.613 122.294 122.820 0.145 0.000 1.968 176 A HA -0.139 4.180 4.320 -0.003 0.000 0.217 176 A C 2.031 179.729 177.584 0.191 0.000 1.169 176 A CA 1.581 53.699 52.037 0.135 0.000 0.638 176 A CB -0.813 18.244 19.000 0.095 0.000 0.812 176 A HN 0.644 nan 8.150 nan 0.000 0.446 177 H N 0.075 119.221 119.070 0.126 0.000 2.357 177 H HA -0.025 4.529 4.556 -0.003 0.000 0.301 177 H C 2.219 177.700 175.328 0.254 0.000 1.082 177 H CA 1.910 58.070 56.048 0.188 0.000 1.342 177 H CB -0.087 29.755 29.762 0.132 0.000 1.389 177 H HN 0.378 nan 8.280 nan 0.000 0.511 178 S N -0.154 115.642 115.700 0.159 0.000 2.382 178 S HA -0.120 4.348 4.470 -0.003 0.000 0.228 178 S C 2.112 176.725 174.600 0.022 0.000 1.027 178 S CA 1.099 59.355 58.200 0.093 0.000 0.991 178 S CB -0.350 62.974 63.200 0.206 0.000 0.823 178 S HN 0.361 nan 8.310 nan 0.000 0.469 179 L N 0.094 121.350 121.223 0.056 0.000 2.027 179 L HA -0.016 4.322 4.340 -0.003 0.000 0.206 179 L C 2.008 178.876 176.870 -0.003 0.000 1.074 179 L CA 1.522 56.369 54.840 0.011 0.000 0.745 179 L CB -0.443 41.645 42.059 0.047 0.000 0.898 179 L HN 0.491 nan 8.230 nan 0.000 0.433 180 W N -0.359 120.857 121.300 -0.139 0.000 2.335 180 W HA -0.272 4.386 4.660 -0.003 0.000 0.311 180 W C 2.608 178.948 176.519 -0.298 0.000 1.213 180 W CA 2.070 59.308 57.345 -0.179 0.000 1.274 180 W CB -0.732 28.657 29.460 -0.120 0.000 1.148 180 W HN 0.225 nan 8.180 nan 0.000 0.498 181 C N 0.193 119.326 119.300 -0.278 0.000 2.413 181 C HA -0.247 4.211 4.460 -0.003 0.000 0.277 181 C C 3.180 177.864 174.990 -0.510 0.000 1.228 181 C CA 2.118 60.853 59.018 -0.471 0.000 1.731 181 C CB -1.690 25.973 27.740 -0.128 0.000 2.042 181 C HN 0.571 nan 8.230 nan 0.000 0.468 182 S N 0.283 115.808 115.700 -0.292 0.000 2.447 182 S HA -0.189 4.279 4.470 -0.003 0.000 0.233 182 S C 1.731 176.142 174.600 -0.315 0.000 1.006 182 S CA 1.736 59.794 58.200 -0.237 0.000 0.957 182 S CB -0.562 62.549 63.200 -0.149 0.000 0.773 182 S HN 0.782 nan 8.310 nan 0.000 0.507 183 E N 0.419 120.381 120.200 -0.398 0.000 2.046 183 E HA -0.146 4.202 4.350 -0.003 0.000 0.190 183 E C 2.206 178.455 176.600 -0.584 0.000 0.982 183 E CA 0.959 57.115 56.400 -0.406 0.000 0.800 183 E CB -0.130 29.359 29.700 -0.352 0.000 0.756 183 E HN 0.475 nan 8.360 nan 0.000 0.449 184 Q N 0.591 119.789 119.800 -1.003 0.000 2.061 184 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 184 Q C 2.483 177.821 176.000 -1.104 0.000 0.984 184 Q CA 1.070 56.043 55.803 -1.382 0.000 0.846 184 Q CB -0.473 26.717 28.738 -2.581 0.000 0.902 184 Q HN 0.398 nan 8.270 nan 0.000 0.421 185 L N 0.938 121.653 121.223 -0.847 0.000 2.013 185 L HA -0.228 4.110 4.340 -0.003 0.000 0.212 185 L C 2.485 179.290 176.870 -0.110 0.000 1.073 185 L CA 1.781 56.464 54.840 -0.263 0.000 0.753 185 L CB -0.467 41.541 42.059 -0.084 0.000 0.890 185 L HN 0.281 nan 8.230 nan 0.000 0.432 186 S N -1.895 113.695 115.700 -0.183 0.000 2.470 186 S HA -0.117 4.351 4.470 -0.003 0.000 0.225 186 S C 1.723 176.255 174.600 -0.114 0.000 1.006 186 S CA 0.214 58.347 58.200 -0.112 0.000 0.934 186 S CB -0.103 63.023 63.200 -0.123 0.000 0.778 186 S HN 0.461 nan 8.310 nan 0.000 0.517 187 Q N -0.637 119.058 119.800 -0.176 0.000 2.311 187 Q HA 0.036 4.374 4.340 -0.003 0.000 0.203 187 Q C 1.574 177.539 176.000 -0.058 0.000 0.954 187 Q CA 0.982 56.703 55.803 -0.137 0.000 0.885 187 Q CB -0.190 28.432 28.738 -0.194 0.000 0.963 187 Q HN 0.769 nan 8.270 nan 0.000 0.471 188 Y N 0.688 120.902 120.300 -0.143 0.000 2.177 188 Y HA -0.096 4.452 4.550 -0.004 0.000 0.291 188 Y C 1.739 177.638 175.900 -0.002 0.000 1.117 188 Y CA 1.179 59.273 58.100 -0.011 0.000 1.114 188 Y CB -0.024 38.518 38.460 0.138 0.000 1.017 188 Y HN -0.049 nan 8.280 nan 0.000 0.505 189 L N -0.638 120.651 121.223 0.110 0.000 2.156 189 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 189 L C 2.395 179.234 176.870 -0.052 0.000 1.095 189 L CA 1.055 55.916 54.840 0.035 0.000 0.770 189 L CB -0.467 41.653 42.059 0.102 0.000 0.914 189 L HN 0.340 nan 8.230 nan 0.000 0.439 190 M N 0.831 120.397 119.600 -0.057 0.000 2.065 190 M HA -0.104 4.374 4.480 -0.003 0.000 0.259 190 M C -0.710 175.543 176.300 -0.078 0.000 1.069 190 M CA 2.197 57.458 55.300 -0.064 0.000 1.110 190 M CB -1.189 31.372 32.600 -0.064 0.000 1.328 190 M HN -0.086 nan 8.290 nan 0.000 0.405 191 P HA -0.090 nan 4.420 nan 0.000 0.222 191 P C 1.605 178.840 177.300 -0.108 0.000 1.147 191 P CA 1.040 64.080 63.100 -0.100 0.000 0.790 191 P CB -0.118 31.513 31.700 -0.116 0.000 0.780 192 V N -0.612 119.222 119.914 -0.133 0.000 2.379 192 V HA -0.184 3.934 4.120 -0.003 0.000 0.245 192 V C 2.301 178.346 176.094 -0.081 0.000 1.044 192 V CA 1.390 63.618 62.300 -0.120 0.000 1.036 192 V CB -0.943 30.794 31.823 -0.142 0.000 0.664 192 V HN 0.044 nan 8.190 nan 0.000 0.453 193 I N -0.199 120.328 120.570 -0.071 0.000 2.163 193 I HA -0.280 3.888 4.170 -0.003 0.000 0.243 193 I C 2.566 178.649 176.117 -0.057 0.000 1.085 193 I CA 1.724 62.988 61.300 -0.060 0.000 1.347 193 I CB -0.394 37.574 38.000 -0.053 0.000 1.044 193 I HN 0.259 nan 8.210 nan 0.000 0.408 194 K N -0.001 120.365 120.400 -0.057 0.000 2.148 194 K HA -0.173 4.145 4.320 -0.003 0.000 0.204 194 K C 2.093 178.664 176.600 -0.049 0.000 1.050 194 K CA 0.877 57.134 56.287 -0.050 0.000 0.942 194 K CB -0.087 32.384 32.500 -0.049 0.000 0.724 194 K HN 0.242 nan 8.250 nan 0.000 0.446 195 E N 1.176 121.343 120.200 -0.055 0.000 2.046 195 E HA -0.114 4.234 4.350 -0.003 0.000 0.190 195 E C 1.856 178.428 176.600 -0.046 0.000 0.982 195 E CA 1.134 57.503 56.400 -0.051 0.000 0.800 195 E CB 0.197 29.862 29.700 -0.059 0.000 0.756 195 E HN 0.236 nan 8.360 nan 0.000 0.449 196 R N 0.191 120.660 120.500 -0.051 0.000 2.240 196 R HA 0.015 4.353 4.340 -0.003 0.000 0.203 196 R C 2.266 178.537 176.300 -0.047 0.000 1.011 196 R CA 0.367 56.438 56.100 -0.049 0.000 1.007 196 R CB -0.101 30.165 30.300 -0.057 0.000 0.911 196 R HN -0.076 nan 8.270 nan 0.000 0.468 197 R N 1.597 122.069 120.500 -0.047 0.000 2.119 197 R HA -0.152 4.186 4.340 -0.003 0.000 0.246 197 R C 1.987 178.266 176.300 -0.035 0.000 1.146 197 R CA 2.297 58.372 56.100 -0.042 0.000 0.962 197 R CB -0.493 29.784 30.300 -0.039 0.000 0.863 197 R HN 0.254 nan 8.270 nan 0.000 0.442 198 V N -3.476 116.418 119.914 -0.033 0.000 2.949 198 V HA 0.296 4.414 4.120 -0.003 0.000 0.245 198 V C -0.069 176.010 176.094 -0.026 0.000 1.086 198 V CA 0.647 62.930 62.300 -0.027 0.000 1.097 198 V CB -0.257 31.551 31.823 -0.025 0.000 0.762 198 V HN 0.124 nan 8.190 nan 0.000 0.470 199 N N 2.185 120.869 118.700 -0.028 0.000 3.012 199 N HA 0.471 5.209 4.740 -0.003 0.000 0.270 199 N C -2.854 172.639 175.510 -0.028 0.000 1.469 199 N CA -1.210 51.825 53.050 -0.025 0.000 0.928 199 N CB 1.017 39.490 38.487 -0.023 0.000 1.219 199 N HN 0.468 nan 8.380 nan 0.000 0.492 200 P HA 0.372 nan 4.420 nan 0.000 0.276 200 P C 0.303 177.585 177.300 -0.031 0.000 1.252 200 P CA -0.215 62.863 63.100 -0.037 0.000 0.802 200 P CB 1.365 33.041 31.700 -0.040 0.000 1.035 201 G N -0.730 108.049 108.800 -0.036 0.000 3.247 201 G HA2 0.376 4.334 3.960 -0.003 0.000 0.199 201 G HA3 0.376 4.334 3.960 -0.003 0.000 0.199 201 G C 0.138 175.024 174.900 -0.023 0.000 1.172 201 G CA -0.325 44.761 45.100 -0.023 0.000 0.844 201 G HN 0.373 nan 8.290 nan 0.000 0.619 202 S N 0.722 116.421 115.700 -0.001 0.000 2.523 202 S HA 0.168 4.636 4.470 -0.003 0.000 0.217 202 S C 0.462 175.116 174.600 0.090 0.000 0.996 202 S CA -0.177 58.045 58.200 0.037 0.000 0.921 202 S CB -0.059 63.158 63.200 0.029 0.000 0.829 202 S HN 0.717 nan 8.310 nan 0.000 0.495 203 D N 1.574 121.977 120.400 0.005 0.000 2.363 203 D HA 0.018 4.656 4.640 -0.003 0.000 0.240 203 D C 1.336 177.361 176.300 -0.457 0.000 1.236 203 D CA -0.493 53.477 54.000 -0.049 0.000 0.927 203 D CB 0.883 41.659 40.800 -0.040 0.000 1.150 203 D HN -0.012 nan 8.370 nan 0.000 0.458 204 L N 0.680 121.480 121.223 -0.705 0.000 2.042 204 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 204 L C 2.262 178.843 176.870 -0.482 0.000 1.076 204 L CA 1.505 55.747 54.840 -0.996 0.000 0.749 204 L CB -0.569 41.140 42.059 -0.582 0.000 0.893 204 L HN 0.551 nan 8.230 nan 0.000 0.432 205 I N -1.357 119.051 120.570 -0.269 0.000 2.286 205 I HA -0.287 3.881 4.170 -0.003 0.000 0.248 205 I C 2.348 178.368 176.117 -0.161 0.000 1.115 205 I CA 1.311 62.511 61.300 -0.167 0.000 1.392 205 I CB -0.563 37.378 38.000 -0.098 0.000 1.065 205 I HN 0.213 nan 8.210 nan 0.000 0.418 206 S N 0.827 116.425 115.700 -0.171 0.000 2.368 206 S HA -0.060 4.408 4.470 -0.003 0.000 0.224 206 S C 2.052 176.562 174.600 -0.151 0.000 1.029 206 S CA 1.071 59.192 58.200 -0.133 0.000 0.988 206 S CB -0.189 62.949 63.200 -0.104 0.000 0.838 206 S HN 0.329 nan 8.310 nan 0.000 0.462 207 I N 1.405 121.830 120.570 -0.241 0.000 2.179 207 I HA -0.177 3.991 4.170 -0.003 0.000 0.242 207 I C 1.927 177.951 176.117 -0.154 0.000 1.088 207 I CA 1.176 62.349 61.300 -0.212 0.000 1.357 207 I CB -0.324 37.474 38.000 -0.335 0.000 1.051 207 I HN 0.260 nan 8.210 nan 0.000 0.409 208 L N -0.333 120.785 121.223 -0.175 0.000 2.131 208 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 208 L C 2.599 179.419 176.870 -0.083 0.000 1.092 208 L CA 0.877 55.648 54.840 -0.114 0.000 0.759 208 L CB -0.673 41.318 42.059 -0.114 0.000 0.903 208 L HN 0.378 nan 8.230 nan 0.000 0.435 209 C N -0.492 118.755 119.300 -0.088 0.000 2.432 209 C HA -0.070 4.388 4.460 -0.003 0.000 0.282 209 C C 1.649 176.607 174.990 -0.053 0.000 1.388 209 C CA 1.037 60.016 59.018 -0.066 0.000 1.777 209 C CB -1.172 26.528 27.740 -0.066 0.000 1.882 209 C HN 0.566 nan 8.230 nan 0.000 0.520 210 T N -1.697 112.824 114.554 -0.055 0.000 3.053 210 T HA 0.484 4.832 4.350 -0.003 0.000 0.363 210 T C -0.120 174.560 174.700 -0.033 0.000 1.239 210 T CA 0.200 62.276 62.100 -0.040 0.000 1.071 210 T CB 0.918 69.763 68.868 -0.038 0.000 1.089 210 T HN 0.340 nan 8.240 nan 0.000 0.527 218 L N 0.798 122.006 121.223 -0.025 0.000 2.358 218 L HA 0.761 5.100 4.340 -0.003 0.000 0.268 218 L C 1.202 178.055 176.870 -0.027 0.000 1.032 218 L CA -0.572 54.253 54.840 -0.025 0.000 0.805 218 L CB 1.706 43.749 42.059 -0.027 0.000 1.253 218 L HN 0.564 nan 8.230 nan 0.000 0.452 219 S N -1.326 114.359 115.700 -0.026 0.000 2.669 219 S HA 0.168 4.636 4.470 -0.003 0.000 0.270 219 S C 0.444 175.025 174.600 -0.031 0.000 1.225 219 S CA -0.530 57.653 58.200 -0.027 0.000 0.991 219 S CB 1.161 64.346 63.200 -0.025 0.000 0.987 219 S HN 0.615 nan 8.310 nan 0.000 0.552 220 D N 1.000 121.380 120.400 -0.033 0.000 2.092 220 D HA -0.076 4.562 4.640 -0.003 0.000 0.193 220 D C 1.791 178.070 176.300 -0.035 0.000 0.994 220 D CA 1.700 55.678 54.000 -0.036 0.000 0.828 220 D CB -0.271 40.507 40.800 -0.037 0.000 0.963 220 D HN 0.640 nan 8.370 nan 0.000 0.450 221 K N 0.291 120.671 120.400 -0.033 0.000 2.148 221 K HA -0.062 4.256 4.320 -0.003 0.000 0.204 221 K C 1.653 178.235 176.600 -0.030 0.000 1.050 221 K CA 0.849 57.116 56.287 -0.033 0.000 0.942 221 K CB 0.130 32.610 32.500 -0.033 0.000 0.724 221 K HN 0.123 nan 8.250 nan 0.000 0.446 222 D N 0.718 121.101 120.400 -0.027 0.000 2.144 222 D HA -0.126 4.512 4.640 -0.003 0.000 0.199 222 D C 1.873 178.158 176.300 -0.025 0.000 0.984 222 D CA 1.086 55.072 54.000 -0.023 0.000 0.834 222 D CB 0.035 40.822 40.800 -0.022 0.000 0.955 222 D HN 0.191 nan 8.370 nan 0.000 0.465 223 I N 0.647 121.198 120.570 -0.031 0.000 2.163 223 I HA -0.245 3.923 4.170 -0.003 0.000 0.240 223 I C 2.535 178.633 176.117 -0.031 0.000 1.081 223 I CA 0.474 61.752 61.300 -0.037 0.000 1.353 223 I CB -0.180 37.793 38.000 -0.045 0.000 1.054 223 I HN -0.018 nan 8.210 nan 0.000 0.407 224 L N 1.248 122.453 121.223 -0.029 0.000 2.043 224 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 224 L C 2.614 179.475 176.870 -0.015 0.000 1.075 224 L CA 2.140 56.966 54.840 -0.022 0.000 0.752 224 L CB -0.680 41.362 42.059 -0.029 0.000 0.891 224 L HN 0.225 nan 8.230 nan 0.000 0.432 225 A N -0.352 122.457 122.820 -0.018 0.000 1.859 225 A HA -0.299 4.019 4.320 -0.003 0.000 0.218 225 A C 2.370 179.953 177.584 -0.001 0.000 1.209 225 A CA 2.461 54.491 52.037 -0.012 0.000 0.639 225 A CB -1.267 17.725 19.000 -0.014 0.000 0.835 225 A HN 0.534 nan 8.150 nan 0.000 0.450 226 L N -0.547 120.672 121.223 -0.006 0.000 1.989 226 L HA -0.199 4.139 4.340 -0.003 0.000 0.211 226 L C 2.543 179.412 176.870 -0.000 0.000 1.071 226 L CA 1.699 56.537 54.840 -0.003 0.000 0.749 226 L CB -0.294 41.755 42.059 -0.016 0.000 0.890 226 L HN 0.500 nan 8.230 nan 0.000 0.431 227 I N -0.388 120.177 120.570 -0.010 0.000 2.113 227 I HA -0.414 3.754 4.170 -0.003 0.000 0.242 227 I C 2.406 178.537 176.117 0.024 0.000 1.064 227 I CA 1.765 63.063 61.300 -0.003 0.000 1.320 227 I CB -0.316 37.682 38.000 -0.003 0.000 1.028 227 I HN 0.322 nan 8.210 nan 0.000 0.406 228 L N 0.104 121.345 121.223 0.029 0.000 2.131 228 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 228 L C 2.303 179.213 176.870 0.066 0.000 1.092 228 L CA 1.041 55.911 54.840 0.051 0.000 0.759 228 L CB -0.687 41.391 42.059 0.031 0.000 0.903 228 L HN 0.354 nan 8.230 nan 0.000 0.435 229 N N -0.217 118.514 118.700 0.051 0.000 2.106 229 N HA -0.131 4.607 4.740 -0.003 0.000 0.188 229 N C 1.900 177.456 175.510 0.078 0.000 1.029 229 N CA 1.268 54.359 53.050 0.067 0.000 0.848 229 N CB -0.252 38.269 38.487 0.055 0.000 1.007 229 N HN 0.087 nan 8.380 nan 0.000 0.423 230 V N 1.900 121.844 119.914 0.051 0.000 2.343 230 V HA -0.192 3.926 4.120 -0.003 0.000 0.247 230 V C 2.463 178.586 176.094 0.050 0.000 1.051 230 V CA 1.020 63.343 62.300 0.038 0.000 1.036 230 V CB -0.591 31.234 31.823 0.004 0.000 0.654 230 V HN 0.193 nan 8.190 nan 0.000 0.451 231 L N -0.316 120.941 121.223 0.058 0.000 1.971 231 L HA -0.195 4.143 4.340 -0.003 0.000 0.215 231 L C 2.287 179.235 176.870 0.129 0.000 1.072 231 L CA 2.092 56.973 54.840 0.068 0.000 0.758 231 L CB -0.786 41.333 42.059 0.100 0.000 0.889 231 L HN 0.130 nan 8.230 nan 0.000 0.433 232 L N -0.503 120.842 121.223 0.204 0.000 2.046 232 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 232 L C 2.692 179.726 176.870 0.273 0.000 1.077 232 L CA 2.065 57.092 54.840 0.313 0.000 0.747 232 L CB -1.986 40.202 42.059 0.215 0.000 0.896 232 L HN 0.490 nan 8.230 nan 0.000 0.432 233 A N -0.608 122.322 122.820 0.184 0.000 1.897 233 A HA 0.020 4.338 4.320 -0.003 0.000 0.215 233 A C 2.335 180.013 177.584 0.155 0.000 1.181 233 A CA 1.336 53.478 52.037 0.175 0.000 0.620 233 A CB -0.436 18.652 19.000 0.146 0.000 0.821 233 A HN 0.371 nan 8.150 nan 0.000 0.443 234 A N -1.490 121.392 122.820 0.103 0.000 2.169 234 A HA 0.182 4.500 4.320 -0.003 0.000 0.212 234 A C 2.001 179.625 177.584 0.067 0.000 1.153 234 A CA 1.719 53.803 52.037 0.078 0.000 0.756 234 A CB -0.445 18.554 19.000 -0.002 0.000 0.813 234 A HN 0.403 nan 8.150 nan 0.000 0.471 235 T N -0.931 113.646 114.554 0.038 0.000 3.031 235 T HA 0.012 4.360 4.350 -0.003 0.000 0.236 235 T C 1.696 176.434 174.700 0.063 0.000 1.005 235 T CA 0.745 62.813 62.100 -0.055 0.000 1.230 235 T CB -0.198 68.440 68.868 -0.384 0.000 0.913 235 T HN 0.473 nan 8.240 nan 0.000 0.419 236 E N 1.253 121.560 120.200 0.178 0.000 2.019 236 E HA -0.162 4.186 4.350 -0.003 0.000 0.208 236 E C -0.665 176.039 176.600 0.172 0.000 1.030 236 E CA 1.765 58.300 56.400 0.224 0.000 0.856 236 E CB -1.221 28.638 29.700 0.266 0.000 0.781 236 E HN 0.370 nan 8.360 nan 0.000 0.471 237 P HA -0.151 nan 4.420 nan 0.000 0.219 237 P C 0.988 178.389 177.300 0.168 0.000 1.146 237 P CA 1.693 64.884 63.100 0.151 0.000 0.808 237 P CB -0.005 31.786 31.700 0.150 0.000 0.779 238 A N 0.747 123.678 122.820 0.185 0.000 2.014 238 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 238 A C 1.850 179.563 177.584 0.215 0.000 1.163 238 A CA 1.822 53.986 52.037 0.211 0.000 0.652 238 A CB -1.234 17.898 19.000 0.220 0.000 0.808 238 A HN 0.347 nan 8.150 nan 0.000 0.449 239 D N -0.902 119.609 120.400 0.184 0.000 2.240 239 D HA -0.052 4.586 4.640 -0.003 0.000 0.206 239 D C 1.718 178.118 176.300 0.166 0.000 0.963 239 D CA 0.893 55.003 54.000 0.184 0.000 0.863 239 D CB -0.172 40.716 40.800 0.148 0.000 0.973 239 D HN 0.358 nan 8.370 nan 0.000 0.501 240 K N 0.040 120.533 120.400 0.156 0.000 2.026 240 K HA -0.073 4.245 4.320 -0.003 0.000 0.208 240 K C 2.062 178.756 176.600 0.157 0.000 1.048 240 K CA 1.704 58.080 56.287 0.148 0.000 0.929 240 K CB -0.307 32.274 32.500 0.135 0.000 0.713 240 K HN 0.142 nan 8.250 nan 0.000 0.439 241 T N 2.089 116.737 114.554 0.157 0.000 2.788 241 T HA -0.144 4.204 4.350 -0.003 0.000 0.268 241 T C 1.787 176.581 174.700 0.158 0.000 1.044 241 T CA 1.096 63.288 62.100 0.154 0.000 1.139 241 T CB -0.183 68.779 68.868 0.157 0.000 0.867 241 T HN 0.112 nan 8.240 nan 0.000 0.454 242 L N 1.211 122.531 121.223 0.161 0.000 2.027 242 L HA 0.145 4.483 4.340 -0.003 0.000 0.206 242 L C 2.601 179.546 176.870 0.124 0.000 1.074 242 L CA 1.809 56.732 54.840 0.137 0.000 0.745 242 L CB -0.836 41.309 42.059 0.144 0.000 0.898 242 L HN 0.200 nan 8.230 nan 0.000 0.433 243 A N -0.555 122.351 122.820 0.142 0.000 1.898 243 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 243 A C 2.247 179.930 177.584 0.163 0.000 1.181 243 A CA 1.796 53.916 52.037 0.138 0.000 0.620 243 A CB -0.861 18.227 19.000 0.146 0.000 0.819 243 A HN 0.489 nan 8.150 nan 0.000 0.442 244 L N -1.154 120.181 121.223 0.188 0.000 1.994 244 L HA -0.227 4.112 4.340 -0.003 0.000 0.208 244 L C 2.843 179.836 176.870 0.205 0.000 1.071 244 L CA 2.028 57.009 54.840 0.234 0.000 0.745 244 L CB -0.405 41.804 42.059 0.251 0.000 0.892 244 L HN 0.613 nan 8.230 nan 0.000 0.431 245 M N -0.154 119.546 119.600 0.166 0.000 2.065 245 M HA -0.288 4.190 4.480 -0.003 0.000 0.259 245 M C 2.331 178.662 176.300 0.052 0.000 1.071 245 M CA 2.090 57.472 55.300 0.137 0.000 1.109 245 M CB -0.239 32.445 32.600 0.139 0.000 1.313 245 M HN 0.123 nan 8.290 nan 0.000 0.408 246 I N -0.319 120.275 120.570 0.039 0.000 2.248 246 I HA -0.330 3.838 4.170 -0.003 0.000 0.248 246 I C 2.365 178.431 176.117 -0.084 0.000 1.107 246 I CA 1.570 62.857 61.300 -0.021 0.000 1.373 246 I CB -0.545 37.441 38.000 -0.022 0.000 1.055 246 I HN 0.451 nan 8.210 nan 0.000 0.418 247 Y N 0.967 121.160 120.300 -0.179 0.000 2.114 247 Y HA -0.306 4.242 4.550 -0.003 0.000 0.284 247 Y C 2.700 178.312 175.900 -0.479 0.000 1.143 247 Y CA 1.839 59.732 58.100 -0.344 0.000 1.135 247 Y CB -0.473 37.693 38.460 -0.491 0.000 0.980 247 Y HN 0.215 nan 8.280 nan 0.000 0.499 248 H N -0.289 118.431 119.070 -0.583 0.000 2.462 248 H HA -0.045 4.509 4.556 -0.003 0.000 0.292 248 H C 2.390 177.282 175.328 -0.726 0.000 1.049 248 H CA 1.511 56.986 56.048 -0.954 0.000 1.334 248 H CB -0.138 28.726 29.762 -1.497 0.000 1.404 248 H HN 0.395 nan 8.280 nan 0.000 0.544 249 L N 0.292 121.341 121.223 -0.289 0.000 2.093 249 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 249 L C 2.467 179.232 176.870 -0.175 0.000 1.085 249 L CA 0.633 55.413 54.840 -0.100 0.000 0.755 249 L CB -0.274 41.775 42.059 -0.017 0.000 0.904 249 L HN 0.181 nan 8.230 nan 0.000 0.435 250 L N -0.499 120.558 121.223 -0.277 0.000 2.141 250 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 250 L C 2.120 178.794 176.870 -0.328 0.000 1.094 250 L CA 0.986 55.663 54.840 -0.271 0.000 0.763 250 L CB -0.452 41.444 42.059 -0.272 0.000 0.908 250 L HN 0.319 nan 8.230 nan 0.000 0.437 251 N N 0.291 118.678 118.700 -0.521 0.000 2.331 251 N HA -0.098 4.640 4.740 -0.003 0.000 0.180 251 N C 0.089 175.452 175.510 -0.245 0.000 1.019 251 N CA 0.686 53.456 53.050 -0.467 0.000 0.881 251 N CB 0.094 38.160 38.487 -0.703 0.000 0.972 251 N HN 0.225 nan 8.380 nan 0.000 0.435 252 N N 0.166 118.758 118.700 -0.181 0.000 3.012 252 N HA 0.215 4.953 4.740 -0.003 0.000 0.270 252 N C -2.225 173.260 175.510 -0.042 0.000 1.469 252 N CA -1.274 51.739 53.050 -0.063 0.000 0.928 252 N CB 1.613 40.123 38.487 0.037 0.000 1.219 252 N HN 0.199 nan 8.380 nan 0.000 0.492 253 P HA -0.155 nan 4.420 nan 0.000 0.228 253 P C 0.826 178.114 177.300 -0.020 0.000 1.151 253 P CA 0.971 64.041 63.100 -0.050 0.000 0.770 253 P CB 0.611 32.278 31.700 -0.055 0.000 0.786 254 E N 0.234 120.431 120.200 -0.005 0.000 2.122 254 E HA -0.126 4.222 4.350 -0.003 0.000 0.190 254 E C 2.088 178.710 176.600 0.038 0.000 0.977 254 E CA 0.570 56.978 56.400 0.013 0.000 0.820 254 E CB -0.114 29.596 29.700 0.016 0.000 0.770 254 E HN 0.241 nan 8.360 nan 0.000 0.462 255 Q N -0.093 119.733 119.800 0.044 0.000 2.119 255 Q HA -0.166 4.172 4.340 -0.003 0.000 0.201 255 Q C 2.118 178.135 176.000 0.027 0.000 0.972 255 Q CA 1.369 57.203 55.803 0.051 0.000 0.847 255 Q CB -0.132 28.616 28.738 0.017 0.000 0.903 255 Q HN 0.270 nan 8.270 nan 0.000 0.433 256 M N 1.473 121.080 119.600 0.012 0.000 2.080 256 M HA -0.176 4.302 4.480 -0.003 0.000 0.260 256 M C 1.319 177.618 176.300 -0.002 0.000 1.068 256 M CA 1.654 56.951 55.300 -0.006 0.000 1.109 256 M CB -0.233 32.347 32.600 -0.034 0.000 1.342 256 M HN 0.028 nan 8.290 nan 0.000 0.405 257 N N 0.727 119.428 118.700 0.002 0.000 2.205 257 N HA -0.155 4.583 4.740 -0.003 0.000 0.186 257 N C 1.298 176.818 175.510 0.017 0.000 1.015 257 N CA 1.640 54.692 53.050 0.003 0.000 0.862 257 N CB -0.627 37.861 38.487 0.001 0.000 0.986 257 N HN 0.476 nan 8.380 nan 0.000 0.429 258 D N 0.245 120.669 120.400 0.041 0.000 2.084 258 D HA -0.067 4.571 4.640 -0.003 0.000 0.194 258 D C 2.117 178.446 176.300 0.048 0.000 0.990 258 D CA 0.550 54.591 54.000 0.069 0.000 0.826 258 D CB -0.403 40.498 40.800 0.169 0.000 0.971 258 D HN -0.049 nan 8.370 nan 0.000 0.453 259 V N 0.943 120.874 119.914 0.028 0.000 2.324 259 V HA -0.235 3.883 4.120 -0.003 0.000 0.250 259 V C 2.606 178.701 176.094 0.001 0.000 1.060 259 V CA 1.228 63.534 62.300 0.010 0.000 1.042 259 V CB -0.450 31.372 31.823 -0.001 0.000 0.650 259 V HN 0.253 nan 8.190 nan 0.000 0.450 260 L N -0.393 120.828 121.223 -0.004 0.000 2.046 260 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 260 L C 2.587 179.451 176.870 -0.010 0.000 1.077 260 L CA 1.685 56.517 54.840 -0.013 0.000 0.747 260 L CB -0.595 41.454 42.059 -0.017 0.000 0.896 260 L HN 0.401 nan 8.230 nan 0.000 0.432 261 A N -1.685 121.134 122.820 -0.002 0.000 1.975 261 A HA -0.098 4.220 4.320 -0.003 0.000 0.215 261 A C 0.720 178.304 177.584 0.000 0.000 1.170 261 A CA 0.776 52.812 52.037 -0.002 0.000 0.656 261 A CB -0.019 18.982 19.000 0.000 0.000 0.821 261 A HN 0.319 nan 8.150 nan 0.000 0.449 262 D N -0.931 119.474 120.400 0.007 0.000 2.421 262 D HA 0.293 4.931 4.640 -0.003 0.000 0.254 262 D C 0.482 176.787 176.300 0.009 0.000 1.238 262 D CA -0.503 53.502 54.000 0.009 0.000 0.919 262 D CB 0.615 41.426 40.800 0.019 0.000 1.152 262 D HN -0.034 nan 8.370 nan 0.000 0.552 263 R N 1.405 121.904 120.500 -0.002 0.000 2.323 263 R HA -0.002 4.336 4.340 -0.003 0.000 0.198 263 R C 1.503 177.801 176.300 -0.004 0.000 0.988 263 R CA 0.264 56.360 56.100 -0.007 0.000 1.041 263 R CB -0.293 29.997 30.300 -0.017 0.000 0.926 263 R HN 0.418 nan 8.270 nan 0.000 0.476 264 S N -0.313 115.389 115.700 0.003 0.000 2.603 264 S HA 0.061 4.529 4.470 -0.003 0.000 0.220 264 S C 1.660 176.273 174.600 0.020 0.000 0.967 264 S CA 0.160 58.364 58.200 0.007 0.000 0.920 264 S CB -0.130 63.076 63.200 0.009 0.000 0.773 264 S HN 0.236 nan 8.310 nan 0.000 0.529 265 L N 0.942 122.179 121.223 0.023 0.000 2.591 265 L HA 0.197 4.535 4.340 -0.003 0.000 0.228 265 L C 1.959 178.835 176.870 0.011 0.000 1.133 265 L CA -0.009 54.846 54.840 0.025 0.000 0.880 265 L CB -0.024 42.057 42.059 0.036 0.000 1.033 265 L HN 0.222 nan 8.230 nan 0.000 0.450 266 V N 0.604 120.526 119.914 0.013 0.000 2.295 266 V HA -0.151 3.967 4.120 -0.003 0.000 0.246 266 V C -0.217 175.907 176.094 0.051 0.000 1.049 266 V CA 1.778 64.089 62.300 0.018 0.000 1.024 266 V CB -1.413 30.410 31.823 0.001 0.000 0.648 266 V HN 0.355 nan 8.190 nan 0.000 0.447 267 P HA -0.152 nan 4.420 nan 0.000 0.215 267 P C 1.701 179.141 177.300 0.233 0.000 1.153 267 P CA 1.431 64.625 63.100 0.156 0.000 0.853 267 P CB -0.145 31.628 31.700 0.121 0.000 0.788 268 R N -0.471 120.096 120.500 0.112 0.000 2.105 268 R HA -0.090 4.249 4.340 -0.003 0.000 0.239 268 R C 2.245 178.516 176.300 -0.048 0.000 1.135 268 R CA 1.655 57.769 56.100 0.023 0.000 0.967 268 R CB -1.138 29.134 30.300 -0.045 0.000 0.861 268 R HN 0.174 nan 8.270 nan 0.000 0.442 269 A N 1.220 124.026 122.820 -0.023 0.000 1.930 269 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 269 A C 2.159 179.794 177.584 0.084 0.000 1.175 269 A CA 1.002 53.036 52.037 -0.005 0.000 0.627 269 A CB -0.374 18.649 19.000 0.038 0.000 0.815 269 A HN 0.151 nan 8.150 nan 0.000 0.443 270 I N -0.173 120.479 120.570 0.138 0.000 2.142 270 I HA -0.300 3.868 4.170 -0.003 0.000 0.240 270 I C 3.013 179.213 176.117 0.137 0.000 1.078 270 I CA 1.241 62.663 61.300 0.205 0.000 1.343 270 I CB -0.395 37.802 38.000 0.328 0.000 1.046 270 I HN 0.349 nan 8.210 nan 0.000 0.405 271 A N 0.362 123.251 122.820 0.115 0.000 1.877 271 A HA -0.274 4.044 4.320 -0.003 0.000 0.216 271 A C 2.218 179.625 177.584 -0.295 0.000 1.186 271 A CA 2.114 54.049 52.037 -0.171 0.000 0.620 271 A CB -0.645 18.259 19.000 -0.162 0.000 0.822 271 A HN 0.444 nan 8.150 nan 0.000 0.443 272 E N -0.246 119.821 120.200 -0.222 0.000 2.153 272 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 272 E C 1.912 178.451 176.600 -0.102 0.000 0.988 272 E CA 1.988 58.199 56.400 -0.315 0.000 0.811 272 E CB -0.575 28.763 29.700 -0.604 0.000 0.746 272 E HN 0.514 nan 8.360 nan 0.000 0.466 273 T N 0.574 115.190 114.554 0.104 0.000 2.777 273 T HA -0.060 4.288 4.350 -0.003 0.000 0.266 273 T C 1.765 176.499 174.700 0.058 0.000 1.040 273 T CA 1.203 63.453 62.100 0.249 0.000 1.141 273 T CB -0.217 68.799 68.868 0.247 0.000 0.868 273 T HN 0.139 nan 8.240 nan 0.000 0.444 274 L N 0.462 121.614 121.223 -0.118 0.000 2.131 274 L HA -0.044 4.294 4.340 -0.003 0.000 0.210 274 L C 2.873 179.562 176.870 -0.302 0.000 1.092 274 L CA 1.163 55.842 54.840 -0.268 0.000 0.759 274 L CB -0.418 41.336 42.059 -0.508 0.000 0.903 274 L HN 0.154 nan 8.230 nan 0.000 0.435 275 R N -0.947 119.327 120.500 -0.377 0.000 2.073 275 R HA -0.204 4.134 4.340 -0.003 0.000 0.229 275 R C 2.405 178.667 176.300 -0.063 0.000 1.120 275 R CA 1.540 57.489 56.100 -0.251 0.000 0.967 275 R CB -0.271 29.788 30.300 -0.403 0.000 0.862 275 R HN 0.210 nan 8.270 nan 0.000 0.436 276 Y N 0.540 120.762 120.300 -0.130 0.000 2.220 276 Y HA 0.002 4.550 4.550 -0.003 0.000 0.291 276 Y C 0.376 176.254 175.900 -0.038 0.000 1.129 276 Y CA 1.340 59.389 58.100 -0.084 0.000 1.161 276 Y CB 0.599 39.028 38.460 -0.052 0.000 0.997 276 Y HN -0.197 nan 8.280 nan 0.000 0.522 277 K N 1.253 121.712 120.400 0.099 0.000 2.920 277 K HA 0.262 4.580 4.320 -0.003 0.000 0.175 277 K C -2.971 173.734 176.600 0.174 0.000 1.099 277 K CA -1.842 54.545 56.287 0.166 0.000 0.939 277 K CB 1.003 33.615 32.500 0.187 0.000 1.148 277 K HN 0.043 nan 8.250 nan 0.000 0.613 278 P HA -0.012 nan 4.420 nan 0.000 0.261 278 P C -2.201 175.144 177.300 0.075 0.000 1.173 278 P CA -0.603 62.531 63.100 0.056 0.000 0.760 278 P CB 0.515 32.242 31.700 0.046 0.000 0.783 279 P HA -0.077 nan 4.420 nan 0.000 0.216 279 P C 0.227 177.525 177.300 -0.004 0.000 1.153 279 P CA 0.960 64.091 63.100 0.052 0.000 0.844 279 P CB 0.129 31.865 31.700 0.060 0.000 0.787 280 V N 2.265 122.149 119.914 -0.050 0.000 2.389 280 V HA 0.055 4.173 4.120 -0.003 0.000 0.264 280 V C 1.436 177.457 176.094 -0.122 0.000 1.049 280 V CA 0.312 62.511 62.300 -0.168 0.000 0.932 280 V CB 0.717 32.455 31.823 -0.142 0.000 1.011 280 V HN 0.086 nan 8.190 nan 0.000 0.475 281 Q N 3.689 123.406 119.800 -0.139 0.000 2.165 281 Q HA 0.262 4.600 4.340 -0.003 0.000 0.197 281 Q C 0.081 176.108 176.000 0.045 0.000 0.952 281 Q CA 0.885 56.685 55.803 -0.005 0.000 0.848 281 Q CB 0.530 29.304 28.738 0.060 0.000 0.931 281 Q HN 0.596 nan 8.270 nan 0.000 0.470 282 L N 1.022 122.276 121.223 0.053 0.000 2.346 282 L HA 0.502 4.840 4.340 -0.003 0.000 0.276 282 L C -0.431 176.632 176.870 0.321 0.000 1.006 282 L CA -0.456 54.539 54.840 0.259 0.000 0.817 282 L CB 2.036 44.345 42.059 0.417 0.000 1.272 282 L HN -0.061 nan 8.230 nan 0.000 0.421 283 I N 4.807 125.543 120.570 0.277 0.000 2.428 283 I HA 0.282 4.450 4.170 -0.003 0.000 0.279 283 I C -2.210 173.967 176.117 0.100 0.000 1.040 283 I CA -1.770 59.663 61.300 0.221 0.000 1.171 283 I CB 1.587 39.652 38.000 0.109 0.000 1.312 283 I HN 0.299 nan 8.210 nan 0.000 0.470 284 P HA 0.253 nan 4.420 nan 0.000 0.276 284 P C -0.860 176.287 177.300 -0.255 0.000 1.230 284 P CA -0.344 62.492 63.100 -0.439 0.000 0.776 284 P CB 1.065 32.459 31.700 -0.509 0.000 0.888 285 R N 1.664 121.996 120.500 -0.279 0.000 2.725 285 R HA 0.419 4.757 4.340 -0.003 0.000 0.277 285 R C -0.252 175.987 176.300 -0.102 0.000 0.987 285 R CA -0.850 55.182 56.100 -0.113 0.000 0.901 285 R CB 1.859 32.168 30.300 0.016 0.000 1.207 285 R HN 0.559 nan 8.270 nan 0.000 0.463 286 Q N 2.155 121.921 119.800 -0.057 0.000 2.274 286 Q HA 0.442 4.780 4.340 -0.003 0.000 0.260 286 Q C -0.625 175.360 176.000 -0.026 0.000 0.974 286 Q CA -0.704 55.069 55.803 -0.049 0.000 0.876 286 Q CB 1.527 30.232 28.738 -0.056 0.000 1.297 286 Q HN 0.508 nan 8.270 nan 0.000 0.446 287 L N 2.159 123.362 121.223 -0.032 0.000 2.397 287 L HA 0.093 4.431 4.340 -0.003 0.000 0.271 287 L C 1.070 177.877 176.870 -0.104 0.000 1.148 287 L CA 0.142 54.922 54.840 -0.100 0.000 0.825 287 L CB 1.113 43.120 42.059 -0.086 0.000 1.117 287 L HN 0.879 nan 8.230 nan 0.000 0.456 288 S N 0.876 116.484 115.700 -0.152 0.000 2.505 288 S HA 0.114 4.582 4.470 -0.003 0.000 0.216 288 S C 0.141 174.678 174.600 -0.105 0.000 1.018 288 S CA -0.487 57.648 58.200 -0.109 0.000 0.911 288 S CB 0.368 63.507 63.200 -0.102 0.000 0.818 288 S HN 0.718 nan 8.310 nan 0.000 0.497 289 Q N 0.313 120.029 119.800 -0.140 0.000 2.435 289 Q HA 0.456 4.794 4.340 -0.003 0.000 0.282 289 Q C -2.259 173.666 176.000 -0.124 0.000 1.020 289 Q CA -0.975 54.759 55.803 -0.115 0.000 0.820 289 Q CB 0.444 29.115 28.738 -0.111 0.000 1.436 289 Q HN -0.059 nan 8.270 nan 0.000 0.395 290 D N 1.652 122.000 120.400 -0.088 0.000 2.525 290 D HA 0.300 4.938 4.640 -0.003 0.000 0.235 290 D C -0.483 175.756 176.300 -0.101 0.000 1.137 290 D CA 1.095 55.047 54.000 -0.081 0.000 0.868 290 D CB 1.030 41.795 40.800 -0.059 0.000 1.180 290 D HN 0.530 nan 8.370 nan 0.000 0.465 291 T N 0.165 114.658 114.554 -0.101 0.000 2.840 291 T HA 0.358 4.706 4.350 -0.003 0.000 0.317 291 T C -1.565 173.098 174.700 -0.063 0.000 1.401 291 T CA -0.748 61.294 62.100 -0.095 0.000 1.028 291 T CB 1.364 70.135 68.868 -0.163 0.000 1.317 291 T HN 0.084 nan 8.240 nan 0.000 0.495 292 V N 4.149 124.034 119.914 -0.048 0.000 2.406 292 V HA 0.684 4.802 4.120 -0.003 0.000 0.272 292 V C -0.679 175.397 176.094 -0.030 0.000 1.043 292 V CA -0.077 62.193 62.300 -0.051 0.000 0.915 292 V CB 0.915 32.701 31.823 -0.063 0.000 0.988 292 V HN 0.719 nan 8.190 nan 0.000 0.466 293 V N 8.001 127.897 119.914 -0.031 0.000 2.350 293 V HA 0.711 4.829 4.120 -0.003 0.000 0.285 293 V C 1.073 177.144 176.094 -0.039 0.000 1.014 293 V CA 0.587 62.872 62.300 -0.025 0.000 0.831 293 V CB 0.426 32.258 31.823 0.016 0.000 1.000 293 V HN 1.233 nan 8.190 nan 0.000 0.433 294 G N 5.344 114.116 108.800 -0.046 0.000 3.581 294 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.336 294 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.336 294 G C 1.037 175.924 174.900 -0.022 0.000 1.259 294 G CA 1.016 46.103 45.100 -0.021 0.000 1.001 294 G HN 1.253 nan 8.290 nan 0.000 0.662 295 G N -0.329 108.464 108.800 -0.011 0.000 2.692 295 G HA2 0.460 4.418 3.960 -0.003 0.000 0.209 295 G HA3 0.460 4.418 3.960 -0.003 0.000 0.209 295 G C 0.818 175.697 174.900 -0.034 0.000 1.166 295 G CA 0.792 45.884 45.100 -0.014 0.000 0.844 295 G HN 0.583 nan 8.290 nan 0.000 0.596 296 M N 1.783 121.353 119.600 -0.051 0.000 2.252 296 M HA 0.257 4.735 4.480 -0.003 0.000 0.333 296 M C -0.257 175.978 176.300 -0.108 0.000 1.111 296 M CA 0.322 55.567 55.300 -0.091 0.000 1.140 296 M CB 0.897 33.400 32.600 -0.162 0.000 1.538 296 M HN 0.126 nan 8.290 nan 0.000 0.448 297 E N 2.897 123.038 120.200 -0.098 0.000 2.229 297 E HA 0.402 4.750 4.350 -0.003 0.000 0.283 297 E C -1.026 175.492 176.600 -0.137 0.000 1.030 297 E CA -0.049 56.293 56.400 -0.097 0.000 0.836 297 E CB 0.645 30.304 29.700 -0.068 0.000 1.068 297 E HN 0.459 nan 8.360 nan 0.000 0.401 298 I N 2.970 123.450 120.570 -0.151 0.000 2.441 298 I HA 0.269 4.437 4.170 -0.003 0.000 0.295 298 I C 0.340 176.410 176.117 -0.079 0.000 0.994 298 I CA -0.932 60.263 61.300 -0.175 0.000 1.144 298 I CB 1.406 39.244 38.000 -0.271 0.000 1.314 298 I HN 0.236 nan 8.210 nan 0.000 0.445 299 K N 4.133 124.517 120.400 -0.027 0.000 2.202 299 K HA 0.173 4.491 4.320 -0.003 0.000 0.264 299 K C 0.045 176.639 176.600 -0.009 0.000 1.010 299 K CA -0.546 55.735 56.287 -0.011 0.000 0.940 299 K CB 0.866 33.375 32.500 0.015 0.000 0.983 299 K HN 0.484 nan 8.250 nan 0.000 0.475 300 K N 1.555 121.940 120.400 -0.025 0.000 2.440 300 K HA -0.162 4.156 4.320 -0.003 0.000 0.270 300 K C -0.461 176.132 176.600 -0.010 0.000 0.980 300 K CA 0.599 56.865 56.287 -0.034 0.000 0.953 300 K CB 0.330 32.807 32.500 -0.038 0.000 0.925 300 K HN 0.613 nan 8.250 nan 0.000 0.497 301 D N -0.125 120.263 120.400 -0.019 0.000 2.978 301 D HA -0.177 4.461 4.640 -0.003 0.000 0.205 301 D C -0.168 176.141 176.300 0.015 0.000 1.093 301 D CA 1.859 55.855 54.000 -0.007 0.000 1.006 301 D CB -1.617 39.182 40.800 -0.003 0.000 1.116 301 D HN 0.819 nan 8.370 nan 0.000 0.419 302 T N -1.414 113.163 114.554 0.038 0.000 2.909 302 T HA 0.581 4.929 4.350 -0.003 0.000 0.286 302 T C 0.331 175.066 174.700 0.058 0.000 1.002 302 T CA -0.796 61.353 62.100 0.083 0.000 1.074 302 T CB 1.512 70.486 68.868 0.176 0.000 0.984 302 T HN -0.007 nan 8.240 nan 0.000 0.495 303 I N 3.519 124.110 120.570 0.035 0.000 2.365 303 I HA 0.411 4.579 4.170 -0.003 0.000 0.291 303 I C 0.432 176.498 176.117 -0.086 0.000 1.004 303 I CA -0.448 60.794 61.300 -0.095 0.000 1.311 303 I CB 1.420 39.301 38.000 -0.197 0.000 1.401 303 I HN 0.727 nan 8.210 nan 0.000 0.491 304 V N 3.202 123.016 119.914 -0.166 0.000 2.881 304 V HA 0.637 4.755 4.120 -0.003 0.000 0.316 304 V C -1.016 174.824 176.094 -0.424 0.000 1.070 304 V CA -0.702 61.528 62.300 -0.116 0.000 0.976 304 V CB 1.930 33.789 31.823 0.061 0.000 1.038 304 V HN 0.433 nan 8.190 nan 0.000 0.446 305 F N 1.409 121.196 119.950 -0.272 0.000 2.500 305 F HA 0.516 5.041 4.527 -0.003 0.000 0.349 305 F C 0.259 175.966 175.800 -0.155 0.000 1.127 305 F CA -0.549 57.241 58.000 -0.349 0.000 0.998 305 F CB 1.307 39.723 39.000 -0.974 0.000 1.237 305 F HN 0.617 nan 8.300 nan 0.000 0.439 306 C N 5.494 124.843 119.300 0.083 0.000 2.595 306 C HA 0.232 4.690 4.460 -0.003 0.000 0.374 306 C C 0.787 175.834 174.990 0.094 0.000 1.250 306 C CA -0.655 58.394 59.018 0.051 0.000 1.595 306 C CB -1.378 26.352 27.740 -0.015 0.000 2.257 306 C HN 0.600 nan 8.230 nan 0.000 0.568 307 M N 4.694 124.349 119.600 0.092 0.000 2.618 307 M HA 0.073 4.551 4.480 -0.003 0.000 0.322 307 M C 0.854 177.091 176.300 -0.105 0.000 1.471 307 M CA -0.185 55.140 55.300 0.041 0.000 1.450 307 M CB -0.016 32.614 32.600 0.050 0.000 1.444 307 M HN 0.567 nan 8.290 nan 0.000 0.471 308 I N 2.482 123.019 120.570 -0.054 0.000 2.226 308 I HA -0.123 4.045 4.170 -0.003 0.000 0.245 308 I C 2.428 178.482 176.117 -0.105 0.000 1.100 308 I CA 1.530 62.797 61.300 -0.056 0.000 1.374 308 I CB -0.782 37.216 38.000 -0.004 0.000 1.057 308 I HN 0.767 nan 8.210 nan 0.000 0.413 309 G N -0.083 108.609 108.800 -0.180 0.000 2.440 309 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 309 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 309 G C 1.821 176.373 174.900 -0.579 0.000 1.154 309 G CA 0.941 45.913 45.100 -0.213 0.000 0.767 309 G HN 0.516 nan 8.290 nan 0.000 0.552 310 A N 1.195 123.261 122.820 -1.257 0.000 1.873 310 A HA 0.287 4.605 4.320 -0.003 0.000 0.215 310 A C 2.855 180.283 177.584 -0.261 0.000 1.186 310 A CA 2.301 53.736 52.037 -1.003 0.000 0.616 310 A CB -0.914 17.589 19.000 -0.829 0.000 0.823 310 A HN 0.837 nan 8.150 nan 0.000 0.442 311 A N 0.158 122.885 122.820 -0.155 0.000 1.908 311 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 311 A C 1.903 179.633 177.584 0.243 0.000 1.181 311 A CA 2.015 54.080 52.037 0.048 0.000 0.627 311 A CB -0.651 18.325 19.000 -0.041 0.000 0.818 311 A HN 0.517 nan 8.150 nan 0.000 0.445 312 N N -0.655 118.146 118.700 0.169 0.000 2.459 312 N HA -0.034 4.704 4.740 -0.003 0.000 0.181 312 N C 1.129 176.766 175.510 0.212 0.000 1.046 312 N CA 0.571 53.778 53.050 0.261 0.000 0.904 312 N CB -0.102 38.472 38.487 0.145 0.000 0.964 312 N HN 0.341 nan 8.380 nan 0.000 0.444 313 R N 0.430 121.024 120.500 0.155 0.000 2.427 313 R HA 0.122 4.460 4.340 -0.003 0.000 0.262 313 R C -0.365 176.038 176.300 0.171 0.000 0.943 313 R CA -0.203 55.990 56.100 0.156 0.000 1.081 313 R CB -0.192 30.211 30.300 0.171 0.000 1.166 313 R HN 0.103 nan 8.270 nan 0.000 0.534 314 D N 2.951 123.458 120.400 0.179 0.000 2.358 314 D HA 0.034 4.672 4.640 -0.003 0.000 0.258 314 D C -1.320 175.031 176.300 0.085 0.000 1.223 314 D CA -1.907 52.168 54.000 0.124 0.000 0.886 314 D CB 1.565 42.439 40.800 0.124 0.000 1.120 314 D HN -0.008 nan 8.370 nan 0.000 0.482 315 P HA -0.082 nan 4.420 nan 0.000 0.234 315 P C 0.687 177.992 177.300 0.009 0.000 1.167 315 P CA 0.517 63.653 63.100 0.061 0.000 0.763 315 P CB 0.545 32.285 31.700 0.068 0.000 0.835 316 E N -0.343 119.850 120.200 -0.011 0.000 2.358 316 E HA 0.005 4.353 4.350 -0.003 0.000 0.195 316 E C 1.750 178.248 176.600 -0.170 0.000 1.010 316 E CA 0.856 57.250 56.400 -0.011 0.000 0.856 316 E CB -0.002 29.765 29.700 0.112 0.000 0.795 316 E HN 0.304 nan 8.360 nan 0.000 0.504 317 A N -0.256 122.331 122.820 -0.390 0.000 1.984 317 A HA 0.259 4.577 4.320 -0.003 0.000 0.203 317 A C 0.502 177.582 177.584 -0.841 0.000 1.292 317 A CA 0.078 51.602 52.037 -0.856 0.000 0.782 317 A CB 0.437 18.529 19.000 -1.513 0.000 0.924 317 A HN 0.055 nan 8.150 nan 0.000 0.475 318 F N 0.320 120.175 119.950 -0.159 0.000 2.540 318 F HA 0.433 4.958 4.527 -0.004 0.000 0.317 318 F C 0.132 175.913 175.800 -0.033 0.000 1.104 318 F CA -0.726 57.230 58.000 -0.073 0.000 0.913 318 F CB 1.658 40.636 39.000 -0.037 0.000 1.170 318 F HN 0.089 nan 8.300 nan 0.000 0.450 319 E N 2.530 122.820 120.200 0.149 0.000 2.331 319 E HA 0.099 4.447 4.350 -0.003 0.000 0.272 319 E C -0.480 176.188 176.600 0.113 0.000 1.036 319 E CA -0.120 56.340 56.400 0.099 0.000 0.864 319 E CB 0.607 30.343 29.700 0.061 0.000 1.035 319 E HN 0.572 nan 8.360 nan 0.000 0.408 320 Q N 1.361 121.214 119.800 0.089 0.000 2.460 320 Q HA -0.158 4.180 4.340 -0.003 0.000 0.311 320 Q C -1.889 174.177 176.000 0.110 0.000 1.396 320 Q CA 0.642 56.495 55.803 0.084 0.000 0.838 320 Q CB -1.170 27.605 28.738 0.062 0.000 1.140 320 Q HN 0.608 nan 8.270 nan 0.000 0.415 321 P HA -0.143 nan 4.420 nan 0.000 0.218 321 P C 0.498 177.886 177.300 0.146 0.000 1.148 321 P CA 1.077 64.266 63.100 0.148 0.000 0.822 321 P CB 0.206 32.005 31.700 0.165 0.000 0.784 322 D N -0.138 120.353 120.400 0.151 0.000 2.370 322 D HA 0.116 4.754 4.640 -0.003 0.000 0.230 322 D C -0.020 176.479 176.300 0.333 0.000 1.143 322 D CA 0.178 54.288 54.000 0.182 0.000 0.834 322 D CB 0.598 41.462 40.800 0.106 0.000 0.944 322 D HN 0.087 nan 8.370 nan 0.000 0.504 323 V N 1.727 121.813 119.914 0.286 0.000 2.378 323 V HA 0.218 4.336 4.120 -0.003 0.000 0.288 323 V C -0.169 175.916 176.094 -0.014 0.000 1.016 323 V CA -1.096 61.291 62.300 0.145 0.000 0.840 323 V CB 1.322 33.179 31.823 0.057 0.000 0.994 323 V HN -0.016 nan 8.190 nan 0.000 0.431 324 F N 5.435 125.013 119.950 -0.619 0.000 2.502 324 F HA 0.505 5.030 4.527 -0.003 0.000 0.371 324 F C 0.319 175.880 175.800 -0.397 0.000 1.083 324 F CA 0.485 57.981 58.000 -0.839 0.000 1.174 324 F CB 0.255 38.434 39.000 -1.368 0.000 1.096 324 F HN 0.604 nan 8.300 nan 0.000 0.545 325 N N 7.090 125.369 118.700 -0.702 0.000 2.594 325 N HA 0.121 4.859 4.740 -0.003 0.000 0.280 325 N C 0.557 175.719 175.510 -0.581 0.000 1.156 325 N CA -0.564 52.190 53.050 -0.493 0.000 0.831 325 N CB 0.618 38.979 38.487 -0.210 0.000 1.379 325 N HN 0.683 nan 8.380 nan 0.000 0.536 326 I N -0.252 119.884 120.570 -0.723 0.000 2.423 326 I HA -0.105 4.063 4.170 -0.003 0.000 0.254 326 I C 0.477 176.310 176.117 -0.473 0.000 1.151 326 I CA 1.211 62.125 61.300 -0.643 0.000 1.421 326 I CB -0.140 37.486 38.000 -0.624 0.000 1.079 326 I HN 0.356 nan 8.210 nan 0.000 0.431 327 H N 2.510 121.490 119.070 -0.150 0.000 2.526 327 H HA 0.208 4.762 4.556 -0.004 0.000 0.274 327 H C 0.374 175.664 175.328 -0.063 0.000 0.999 327 H CA -0.303 55.695 56.048 -0.083 0.000 1.157 327 H CB -0.317 29.408 29.762 -0.062 0.000 1.407 327 H HN 0.531 nan 8.280 nan 0.000 0.568 328 R N 1.807 122.299 120.500 -0.013 0.000 2.538 328 R HA -0.010 4.328 4.340 -0.003 0.000 0.282 328 R C 0.501 176.827 176.300 0.044 0.000 1.009 328 R CA 0.043 56.148 56.100 0.008 0.000 1.063 328 R CB 0.852 31.136 30.300 -0.027 0.000 0.945 328 R HN 0.039 nan 8.270 nan 0.000 0.414 329 E N 2.260 122.491 120.200 0.053 0.000 2.160 329 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 329 E C 0.471 177.111 176.600 0.066 0.000 0.991 329 E CA 1.702 58.134 56.400 0.052 0.000 0.810 329 E CB -0.041 29.683 29.700 0.040 0.000 0.742 329 E HN 0.833 nan 8.360 nan 0.000 0.466 330 D N 0.133 120.589 120.400 0.094 0.000 2.358 330 D HA -0.037 4.601 4.640 -0.003 0.000 0.224 330 D C 1.586 178.024 176.300 0.229 0.000 1.123 330 D CA -0.193 53.878 54.000 0.118 0.000 0.833 330 D CB -0.115 40.742 40.800 0.096 0.000 0.946 330 D HN 0.019 nan 8.370 nan 0.000 0.505 331 L N 1.530 122.866 121.223 0.189 0.000 2.141 331 L HA 0.169 4.507 4.340 -0.003 0.000 0.209 331 L C 1.463 178.474 176.870 0.234 0.000 1.094 331 L CA 1.687 56.656 54.840 0.215 0.000 0.763 331 L CB -0.935 41.161 42.059 0.063 0.000 0.908 331 L HN 0.375 nan 8.230 nan 0.000 0.437 332 G N -0.053 108.836 108.800 0.148 0.000 2.353 332 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.294 332 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.294 332 G C 0.955 175.920 174.900 0.108 0.000 1.077 332 G CA 0.586 45.754 45.100 0.113 0.000 1.098 332 G HN 0.542 nan 8.290 nan 0.000 0.511 333 I N -0.615 120.014 120.570 0.099 0.000 2.439 333 I HA -0.012 4.156 4.170 -0.003 0.000 0.251 333 I C 2.535 178.730 176.117 0.130 0.000 1.139 333 I CA 1.494 62.860 61.300 0.110 0.000 1.438 333 I CB -0.138 37.925 38.000 0.106 0.000 1.085 333 I HN 0.365 nan 8.210 nan 0.000 0.427 334 K N -0.153 120.308 120.400 0.103 0.000 2.362 334 K HA -0.197 4.121 4.320 -0.003 0.000 0.202 334 K C 1.800 178.464 176.600 0.108 0.000 1.045 334 K CA 1.534 57.880 56.287 0.098 0.000 0.936 334 K CB -0.013 32.528 32.500 0.069 0.000 0.747 334 K HN 0.275 nan 8.250 nan 0.000 0.467 335 S N -1.857 113.903 115.700 0.100 0.000 2.679 335 S HA 0.220 4.688 4.470 -0.003 0.000 0.258 335 S C 1.093 175.720 174.600 0.044 0.000 1.068 335 S CA 0.168 58.411 58.200 0.073 0.000 1.115 335 S CB 0.541 63.772 63.200 0.052 0.000 1.078 335 S HN 0.295 nan 8.310 nan 0.000 0.603 336 A N 0.285 123.112 122.820 0.010 0.000 2.248 336 A HA 0.285 4.603 4.320 -0.003 0.000 0.210 336 A C 0.343 177.701 177.584 -0.378 0.000 1.174 336 A CA 0.625 52.579 52.037 -0.138 0.000 0.750 336 A CB -0.601 18.321 19.000 -0.130 0.000 0.780 336 A HN 0.532 nan 8.150 nan 0.000 0.478 337 F N 0.340 120.385 119.950 0.158 0.000 2.831 337 F HA 0.314 4.839 4.527 -0.002 0.000 0.355 337 F C 0.731 176.481 175.800 -0.082 0.000 1.341 337 F CA 0.090 58.101 58.000 0.018 0.000 1.201 337 F CB 0.473 39.482 39.000 0.015 0.000 1.058 337 F HN 0.163 nan 8.300 nan 0.000 0.514 338 S N -1.784 113.927 115.700 0.019 0.000 2.651 338 S HA 0.602 5.070 4.470 -0.003 0.000 0.279 338 S C 0.917 175.505 174.600 -0.019 0.000 1.148 338 S CA -0.291 57.908 58.200 -0.000 0.000 0.837 338 S CB 1.247 64.463 63.200 0.027 0.000 1.138 338 S HN 0.189 nan 8.310 nan 0.000 0.478 339 G N 0.023 108.813 108.800 -0.015 0.000 2.535 339 G HA2 0.241 4.199 3.960 -0.003 0.000 0.218 339 G HA3 0.241 4.199 3.960 -0.003 0.000 0.218 339 G C 0.853 175.747 174.900 -0.011 0.000 1.122 339 G CA 0.520 45.614 45.100 -0.009 0.000 0.769 339 G HN 1.361 nan 8.290 nan 0.000 0.549 340 A N -0.076 122.740 122.820 -0.008 0.000 2.577 340 A HA 0.777 5.095 4.320 -0.003 0.000 0.280 340 A C 1.137 178.715 177.584 -0.010 0.000 1.331 340 A CA 0.394 52.430 52.037 -0.002 0.000 0.935 340 A CB -0.219 18.787 19.000 0.009 0.000 1.082 340 A HN 0.607 nan 8.150 nan 0.000 0.525 341 A N 0.147 122.937 122.820 -0.051 0.000 2.498 341 A HA 0.368 4.686 4.320 -0.003 0.000 0.239 341 A C 1.339 178.879 177.584 -0.073 0.000 1.068 341 A CA -0.344 51.613 52.037 -0.134 0.000 0.766 341 A CB 0.258 19.043 19.000 -0.360 0.000 1.003 341 A HN 0.459 nan 8.150 nan 0.000 0.497 342 R N 0.583 121.101 120.500 0.030 0.000 2.090 342 R HA -0.058 4.280 4.340 -0.003 0.000 0.228 342 R C 0.565 177.114 176.300 0.416 0.000 1.110 342 R CA 1.565 57.771 56.100 0.178 0.000 0.973 342 R CB -0.675 29.754 30.300 0.215 0.000 0.869 342 R HN 1.012 nan 8.270 nan 0.000 0.440 343 H N -2.098 117.245 119.070 0.454 0.000 2.499 343 H HA 0.355 4.908 4.556 -0.004 0.000 0.352 343 H C 0.590 176.047 175.328 0.216 0.000 1.237 343 H CA -0.620 55.671 56.048 0.405 0.000 1.343 343 H CB 0.694 30.542 29.762 0.143 0.000 1.578 343 H HN -0.139 nan 8.280 nan 0.000 0.577 344 L N 0.853 122.212 121.223 0.227 0.000 3.168 344 L HA 0.398 4.736 4.340 -0.003 0.000 0.277 344 L C 1.584 178.524 176.870 0.116 0.000 1.245 344 L CA 0.116 54.998 54.840 0.070 0.000 1.035 344 L CB 0.273 42.321 42.059 -0.018 0.000 1.399 344 L HN 0.886 nan 8.230 nan 0.000 0.580 345 A N 0.004 122.970 122.820 0.243 0.000 2.067 345 A HA -0.051 4.267 4.320 -0.003 0.000 0.219 345 A C 1.510 179.035 177.584 -0.098 0.000 1.158 345 A CA 1.398 53.440 52.037 0.009 0.000 0.661 345 A CB -0.338 18.567 19.000 -0.158 0.000 0.801 345 A HN 0.389 nan 8.150 nan 0.000 0.452 346 F N -0.770 119.275 119.950 0.159 0.000 2.664 346 F HA 0.434 4.959 4.527 -0.003 0.000 0.303 346 F C 1.534 177.379 175.800 0.076 0.000 1.092 346 F CA 0.292 58.363 58.000 0.119 0.000 1.305 346 F CB -0.086 38.983 39.000 0.115 0.000 1.054 346 F HN 0.435 nan 8.300 nan 0.000 0.565 347 G N 0.338 109.248 108.800 0.184 0.000 2.587 347 G HA2 0.023 3.981 3.960 -0.003 0.000 0.212 347 G HA3 0.023 3.981 3.960 -0.003 0.000 0.212 347 G C -0.600 174.339 174.900 0.066 0.000 1.327 347 G CA -0.341 44.826 45.100 0.111 0.000 0.898 347 G HN 0.434 nan 8.290 nan 0.000 0.551 348 S N -1.024 114.695 115.700 0.031 0.000 2.556 348 S HA 0.828 5.296 4.470 -0.003 0.000 0.271 348 S C 0.735 175.330 174.600 -0.008 0.000 1.135 348 S CA 1.292 59.487 58.200 -0.008 0.000 0.858 348 S CB 1.032 64.192 63.200 -0.065 0.000 1.114 348 S HN 2.981 nan 8.310 nan 0.000 0.468 349 G N 3.318 112.106 108.800 -0.020 0.000 2.539 349 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.256 349 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.256 349 G C 0.627 175.522 174.900 -0.010 0.000 1.233 349 G CA 0.282 45.362 45.100 -0.033 0.000 0.936 349 G HN 0.930 nan 8.290 nan 0.000 0.571 350 I N 0.365 120.927 120.570 -0.014 0.000 2.439 350 I HA -0.007 4.161 4.170 -0.003 0.000 0.251 350 I C 1.796 177.927 176.117 0.022 0.000 1.139 350 I CA 1.315 62.613 61.300 -0.003 0.000 1.438 350 I CB -0.116 37.878 38.000 -0.010 0.000 1.085 350 I HN 0.515 nan 8.210 nan 0.000 0.427 351 H N 2.139 121.200 119.070 -0.015 0.000 2.640 351 H HA 0.131 4.685 4.556 -0.003 0.000 0.312 351 H C 0.036 175.381 175.328 0.028 0.000 1.110 351 H CA -0.348 55.705 56.048 0.009 0.000 1.098 351 H CB -0.434 29.335 29.762 0.012 0.000 1.485 351 H HN 0.376 nan 8.280 nan 0.000 0.526 352 N N -0.241 118.501 118.700 0.069 0.000 2.322 352 N HA -0.098 4.641 4.740 -0.003 0.000 0.270 352 N C 0.065 175.625 175.510 0.083 0.000 1.286 352 N CA -0.443 52.668 53.050 0.102 0.000 0.948 352 N CB -0.040 38.496 38.487 0.082 0.000 1.164 352 N HN 0.115 nan 8.380 nan 0.000 0.551 353 C N 1.749 121.141 119.300 0.153 0.000 2.531 353 C HA 0.051 4.509 4.460 -0.003 0.000 0.401 353 C C 2.275 177.287 174.990 0.036 0.000 1.473 353 C CA -0.165 58.943 59.018 0.150 0.000 1.472 353 C CB -1.834 26.099 27.740 0.322 0.000 2.429 353 C HN 0.457 nan 8.230 nan 0.000 0.620 354 V N 4.348 124.274 119.914 0.019 0.000 3.026 354 V HA 0.129 4.247 4.120 -0.003 0.000 0.265 354 V C 1.621 177.716 176.094 0.002 0.000 1.121 354 V CA 2.085 64.378 62.300 -0.012 0.000 1.142 354 V CB -0.963 30.847 31.823 -0.023 0.000 0.730 354 V HN 1.027 nan 8.190 nan 0.000 0.503 355 G N -0.981 107.839 108.800 0.033 0.000 3.690 355 G HA2 0.159 4.117 3.960 -0.003 0.000 0.283 355 G HA3 0.159 4.117 3.960 -0.003 0.000 0.283 355 G C 0.943 175.893 174.900 0.084 0.000 1.057 355 G CA 0.572 45.716 45.100 0.074 0.000 0.821 355 G HN 0.380 nan 8.290 nan 0.000 0.526 356 T N 1.403 115.891 114.554 -0.110 0.000 2.652 356 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 356 T C 2.795 177.400 174.700 -0.158 0.000 1.039 356 T CA 1.887 63.715 62.100 -0.452 0.000 1.153 356 T CB -0.115 68.324 68.868 -0.715 0.000 0.863 356 T HN 0.377 nan 8.240 nan 0.000 0.428 357 A N 0.396 123.183 122.820 -0.056 0.000 1.929 357 A HA 0.058 4.376 4.320 -0.003 0.000 0.216 357 A C 2.020 179.600 177.584 -0.006 0.000 1.176 357 A CA 1.091 53.107 52.037 -0.034 0.000 0.628 357 A CB -0.891 18.096 19.000 -0.021 0.000 0.816 357 A HN 0.514 nan 8.150 nan 0.000 0.444 358 F N 1.037 120.953 119.950 -0.056 0.000 2.134 358 F HA -0.081 4.444 4.527 -0.003 0.000 0.299 358 F C 2.480 178.288 175.800 0.012 0.000 1.097 358 F CA 1.260 59.242 58.000 -0.030 0.000 1.264 358 F CB -0.222 38.767 39.000 -0.017 0.000 1.001 358 F HN 0.250 nan 8.300 nan 0.000 0.479 359 A N 0.251 123.238 122.820 0.277 0.000 1.933 359 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 359 A C 2.275 179.941 177.584 0.137 0.000 1.175 359 A CA 1.865 54.071 52.037 0.281 0.000 0.628 359 A CB -0.834 18.434 19.000 0.446 0.000 0.814 359 A HN 0.499 nan 8.150 nan 0.000 0.444 360 K N -0.242 120.161 120.400 0.005 0.000 1.973 360 K HA -0.255 4.063 4.320 -0.003 0.000 0.212 360 K C 2.014 178.484 176.600 -0.217 0.000 1.047 360 K CA 1.884 58.023 56.287 -0.247 0.000 0.937 360 K CB -0.388 31.651 32.500 -0.768 0.000 0.721 360 K HN 0.419 nan 8.250 nan 0.000 0.440 361 N N 0.764 119.312 118.700 -0.253 0.000 2.091 361 N HA -0.263 4.475 4.740 -0.003 0.000 0.193 361 N C 1.764 177.143 175.510 -0.218 0.000 1.021 361 N CA 2.091 54.992 53.050 -0.249 0.000 0.862 361 N CB -0.084 38.216 38.487 -0.311 0.000 1.018 361 N HN 0.433 nan 8.380 nan 0.000 0.429 362 E N -0.332 119.708 120.200 -0.266 0.000 2.047 362 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 362 E C 1.852 178.495 176.600 0.071 0.000 0.987 362 E CA 1.208 57.527 56.400 -0.135 0.000 0.799 362 E CB -0.145 29.478 29.700 -0.128 0.000 0.752 362 E HN 0.486 nan 8.360 nan 0.000 0.449 363 I N 0.969 121.585 120.570 0.076 0.000 2.439 363 I HA -0.149 4.019 4.170 -0.003 0.000 0.251 363 I C 2.556 178.696 176.117 0.039 0.000 1.139 363 I CA 0.865 62.229 61.300 0.108 0.000 1.438 363 I CB -0.161 37.928 38.000 0.148 0.000 1.085 363 I HN 0.217 nan 8.210 nan 0.000 0.427 364 E N 1.397 121.588 120.200 -0.014 0.000 2.072 364 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 364 E C 2.346 178.924 176.600 -0.036 0.000 0.985 364 E CA 1.213 57.590 56.400 -0.038 0.000 0.801 364 E CB 0.043 29.691 29.700 -0.086 0.000 0.750 364 E HN 0.434 nan 8.360 nan 0.000 0.452 365 I N 0.560 121.110 120.570 -0.034 0.000 2.163 365 I HA -0.289 3.879 4.170 -0.003 0.000 0.243 365 I C 2.364 178.467 176.117 -0.024 0.000 1.085 365 I CA 0.929 62.216 61.300 -0.022 0.000 1.347 365 I CB -0.215 37.783 38.000 -0.004 0.000 1.044 365 I HN 0.064 nan 8.210 nan 0.000 0.408 366 V N 0.990 120.890 119.914 -0.023 0.000 2.261 366 V HA -0.301 3.817 4.120 -0.003 0.000 0.246 366 V C 2.742 178.766 176.094 -0.116 0.000 1.047 366 V CA 1.911 64.138 62.300 -0.121 0.000 1.015 366 V CB -1.515 30.157 31.823 -0.250 0.000 0.642 366 V HN 0.490 nan 8.190 nan 0.000 0.446 367 A N 0.870 123.648 122.820 -0.070 0.000 1.859 367 A HA -0.310 4.008 4.320 -0.003 0.000 0.217 367 A C 2.154 179.685 177.584 -0.090 0.000 1.198 367 A CA 2.420 54.414 52.037 -0.070 0.000 0.629 367 A CB -0.947 18.037 19.000 -0.027 0.000 0.830 367 A HN 0.604 nan 8.150 nan 0.000 0.446 368 N N -0.167 118.491 118.700 -0.070 0.000 2.094 368 N HA -0.153 4.585 4.740 -0.003 0.000 0.191 368 N C 1.740 177.194 175.510 -0.093 0.000 1.023 368 N CA 1.827 54.835 53.050 -0.070 0.000 0.857 368 N CB -0.422 38.033 38.487 -0.053 0.000 1.013 368 N HN 0.599 nan 8.380 nan 0.000 0.426 369 I N 0.516 121.023 120.570 -0.105 0.000 2.252 369 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 369 I C 2.217 178.211 176.117 -0.205 0.000 1.102 369 I CA 0.551 61.773 61.300 -0.129 0.000 1.385 369 I CB -0.175 37.761 38.000 -0.106 0.000 1.064 369 I HN -0.114 nan 8.210 nan 0.000 0.414 370 V N 1.232 120.994 119.914 -0.254 0.000 2.255 370 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 370 V C 2.323 178.250 176.094 -0.279 0.000 1.051 370 V CA 1.965 64.058 62.300 -0.346 0.000 1.018 370 V CB -0.578 31.033 31.823 -0.353 0.000 0.641 370 V HN 0.379 nan 8.190 nan 0.000 0.445 371 L N -0.415 120.695 121.223 -0.188 0.000 2.275 371 L HA -0.115 4.223 4.340 -0.003 0.000 0.215 371 L C 2.211 179.003 176.870 -0.129 0.000 1.119 371 L CA 1.055 55.809 54.840 -0.144 0.000 0.790 371 L CB -0.717 41.284 42.059 -0.097 0.000 0.919 371 L HN 0.337 nan 8.230 nan 0.000 0.443 372 D N 0.470 120.793 120.400 -0.129 0.000 2.123 372 D HA -0.116 4.522 4.640 -0.003 0.000 0.200 372 D C 2.175 178.400 176.300 -0.124 0.000 0.976 372 D CA 1.216 55.154 54.000 -0.104 0.000 0.831 372 D CB 0.170 40.916 40.800 -0.089 0.000 0.974 372 D HN 0.303 nan 8.370 nan 0.000 0.469 373 K N -0.326 119.963 120.400 -0.185 0.000 2.168 373 K HA 0.210 4.528 4.320 -0.003 0.000 0.201 373 K C 0.865 177.280 176.600 -0.308 0.000 1.049 373 K CA 0.204 56.362 56.287 -0.215 0.000 0.974 373 K CB 0.320 32.675 32.500 -0.242 0.000 0.792 373 K HN 0.063 nan 8.250 nan 0.000 0.463 374 M N 2.689 122.014 119.600 -0.457 0.000 3.213 374 M HA 0.173 4.651 4.480 -0.003 0.000 0.275 374 M C -0.688 175.515 176.300 -0.161 0.000 1.424 374 M CA 0.019 54.964 55.300 -0.592 0.000 1.561 374 M CB 0.050 32.113 32.600 -0.896 0.000 1.109 374 M HN -0.145 nan 8.290 nan 0.000 0.552 375 R N 2.041 122.517 120.500 -0.040 0.000 2.401 375 R HA 0.136 4.474 4.340 -0.003 0.000 0.299 375 R C -0.037 176.296 176.300 0.054 0.000 1.064 375 R CA 0.047 56.147 56.100 0.000 0.000 1.000 375 R CB 0.124 30.425 30.300 0.003 0.000 0.973 375 R HN 0.553 nan 8.270 nan 0.000 0.438 376 N N 1.279 119.993 118.700 0.024 0.000 2.753 376 N HA -0.175 4.563 4.740 -0.003 0.000 0.252 376 N C -0.920 174.620 175.510 0.049 0.000 1.071 376 N CA 0.451 53.517 53.050 0.027 0.000 0.690 376 N CB -1.326 37.175 38.487 0.024 0.000 0.906 376 N HN 0.518 nan 8.380 nan 0.000 0.552 377 I N -0.108 120.484 120.570 0.036 0.000 2.754 377 I HA 0.154 4.322 4.170 -0.003 0.000 0.285 377 I C 1.074 177.193 176.117 0.003 0.000 1.166 377 I CA 0.310 61.637 61.300 0.045 0.000 1.417 377 I CB 0.769 38.766 38.000 -0.005 0.000 1.382 377 I HN 0.281 nan 8.210 nan 0.000 0.588 378 R N 4.776 125.274 120.500 -0.004 0.000 2.707 378 R HA 0.531 4.869 4.340 -0.003 0.000 0.272 378 R C -1.658 174.611 176.300 -0.051 0.000 1.011 378 R CA -0.859 55.223 56.100 -0.030 0.000 0.893 378 R CB 1.536 31.823 30.300 -0.022 0.000 1.233 378 R HN 0.499 nan 8.270 nan 0.000 0.464 379 L N 2.776 123.971 121.223 -0.047 0.000 2.361 379 L HA 0.230 4.568 4.340 -0.003 0.000 0.278 379 L C 0.577 177.448 176.870 0.002 0.000 1.113 379 L CA 0.070 54.876 54.840 -0.057 0.000 0.849 379 L CB 0.820 42.937 42.059 0.096 0.000 1.155 379 L HN 0.625 nan 8.230 nan 0.000 0.452 380 E N 3.518 123.691 120.200 -0.045 0.000 2.608 380 E HA -0.135 4.213 4.350 -0.003 0.000 0.259 380 E C 0.150 176.806 176.600 0.093 0.000 0.951 380 E CA 0.045 56.450 56.400 0.009 0.000 0.945 380 E CB 0.474 30.169 29.700 -0.009 0.000 0.916 380 E HN 0.502 nan 8.360 nan 0.000 0.477 381 E N 3.575 123.807 120.200 0.055 0.000 2.765 381 E HA -0.221 4.127 4.350 -0.003 0.000 0.256 381 E C -0.493 176.158 176.600 0.087 0.000 0.935 381 E CA 0.634 57.070 56.400 0.061 0.000 0.954 381 E CB 0.190 29.907 29.700 0.029 0.000 0.908 381 E HN 0.551 nan 8.360 nan 0.000 0.500 382 D N 1.944 122.399 120.400 0.092 0.000 3.070 382 D HA -0.273 4.365 4.640 -0.003 0.000 0.210 382 D C -0.214 176.154 176.300 0.114 0.000 1.103 382 D CA 0.766 54.811 54.000 0.074 0.000 0.980 382 D CB -1.937 38.892 40.800 0.047 0.000 1.100 382 D HN 0.378 nan 8.370 nan 0.000 0.423 383 F N 1.968 121.931 119.950 0.021 0.000 2.578 383 F HA 0.244 4.769 4.527 -0.003 0.000 0.381 383 F C 0.391 176.217 175.800 0.043 0.000 1.069 383 F CA -0.764 57.256 58.000 0.033 0.000 1.231 383 F CB 0.609 39.639 39.000 0.051 0.000 1.086 383 F HN 0.184 nan 8.300 nan 0.000 0.564 384 C N 9.215 128.121 119.300 -0.657 0.000 2.264 384 C HA 0.359 4.817 4.460 -0.003 0.000 0.322 384 C C -0.747 173.648 174.990 -0.992 0.000 1.210 384 C CA -0.912 57.731 59.018 -0.624 0.000 1.539 384 C CB -1.551 26.016 27.740 -0.289 0.000 2.167 384 C HN 0.776 nan 8.230 nan 0.000 0.463 385 Y N 5.249 124.863 120.300 -1.144 0.000 2.544 385 Y HA 0.434 4.982 4.550 -0.003 0.000 0.330 385 Y C 0.220 175.842 175.900 -0.463 0.000 1.136 385 Y CA 0.703 58.265 58.100 -0.897 0.000 1.417 385 Y CB 0.356 38.392 38.460 -0.706 0.000 1.229 385 Y HN 0.928 nan 8.280 nan 0.000 0.532 386 A N 6.074 128.347 122.820 -0.911 0.000 2.449 386 A HA 0.615 4.933 4.320 -0.003 0.000 0.302 386 A C -1.168 175.999 177.584 -0.695 0.000 1.048 386 A CA -0.911 50.737 52.037 -0.649 0.000 0.708 386 A CB 1.308 20.099 19.000 -0.349 0.000 1.274 386 A HN 0.771 nan 8.150 nan 0.000 0.410 387 E N 0.275 120.193 120.200 -0.471 0.000 2.227 387 E HA 0.636 4.984 4.350 -0.003 0.000 0.268 387 E C -0.797 175.720 176.600 -0.137 0.000 0.907 387 E CA -0.533 55.697 56.400 -0.283 0.000 0.786 387 E CB 2.094 31.700 29.700 -0.157 0.000 1.191 387 E HN 0.597 nan 8.360 nan 0.000 0.411 388 S N 1.149 116.806 115.700 -0.071 0.000 2.569 388 S HA 0.862 5.330 4.470 -0.003 0.000 0.280 388 S C -0.736 173.871 174.600 0.012 0.000 1.111 388 S CA 0.259 58.440 58.200 -0.032 0.000 0.887 388 S CB 1.673 64.855 63.200 -0.029 0.000 1.095 388 S HN 0.831 nan 8.310 nan 0.000 0.476 389 G N 1.427 110.241 108.800 0.023 0.000 2.525 389 G HA2 0.134 4.092 3.960 -0.003 0.000 0.685 389 G HA3 0.134 4.092 3.960 -0.003 0.000 0.685 389 G C -0.525 174.417 174.900 0.071 0.000 1.285 389 G CA -0.097 45.036 45.100 0.055 0.000 0.849 389 G HN 1.243 nan 8.290 nan 0.000 0.653 390 L N 0.650 121.933 121.223 0.100 0.000 2.519 390 L HA 0.438 4.776 4.340 -0.003 0.000 0.194 390 L C 2.227 179.199 176.870 0.171 0.000 1.072 390 L CA 1.441 56.358 54.840 0.127 0.000 0.845 390 L CB -0.635 41.474 42.059 0.083 0.000 1.138 390 L HN 0.859 nan 8.230 nan 0.000 0.487 391 Y N 0.981 121.326 120.300 0.075 0.000 2.153 391 Y HA 0.084 4.632 4.550 -0.003 0.000 0.289 391 Y C 0.872 176.843 175.900 0.119 0.000 1.119 391 Y CA 1.276 59.439 58.100 0.105 0.000 1.116 391 Y CB -0.406 38.118 38.460 0.107 0.000 1.004 391 Y HN 0.268 nan 8.280 nan 0.000 0.501 392 T N -0.208 114.335 114.554 -0.017 0.000 2.888 392 T HA 0.604 4.952 4.350 -0.003 0.000 0.284 392 T C -0.913 173.813 174.700 0.044 0.000 1.017 392 T CA -0.941 61.121 62.100 -0.064 0.000 1.022 392 T CB 2.449 71.325 68.868 0.013 0.000 1.013 392 T HN 0.323 nan 8.240 nan 0.000 0.465 393 R N 0.765 121.296 120.500 0.052 0.000 2.564 393 R HA 0.676 5.014 4.340 -0.003 0.000 0.284 393 R C -0.595 175.765 176.300 0.100 0.000 1.031 393 R CA -0.431 55.716 56.100 0.079 0.000 0.904 393 R CB 1.632 31.988 30.300 0.092 0.000 1.199 393 R HN 1.110 nan 8.270 nan 0.000 0.443 394 G N 2.939 111.789 108.800 0.083 0.000 2.687 394 G HA2 0.488 4.446 3.960 -0.003 0.000 0.291 394 G HA3 0.488 4.446 3.960 -0.003 0.000 0.291 394 G C -3.021 171.896 174.900 0.027 0.000 1.420 394 G CA -1.371 43.785 45.100 0.093 0.000 0.796 394 G HN 0.364 nan 8.290 nan 0.000 0.485 395 P HA 0.158 nan 4.420 nan 0.000 0.266 395 P C 1.073 178.338 177.300 -0.059 0.000 1.195 395 P CA -0.297 62.752 63.100 -0.086 0.000 0.768 395 P CB 1.220 32.986 31.700 0.109 0.000 0.838 396 V N 1.121 120.958 119.914 -0.128 0.000 2.379 396 V HA -0.094 4.024 4.120 -0.003 0.000 0.245 396 V C 1.135 177.239 176.094 0.017 0.000 1.044 396 V CA 2.254 64.522 62.300 -0.054 0.000 1.036 396 V CB -0.669 31.101 31.823 -0.088 0.000 0.664 396 V HN 0.792 nan 8.190 nan 0.000 0.453 397 S N -1.212 114.528 115.700 0.067 0.000 2.656 397 S HA 0.723 5.191 4.470 -0.003 0.000 0.273 397 S C -1.350 173.378 174.600 0.213 0.000 1.168 397 S CA -0.687 57.591 58.200 0.131 0.000 0.817 397 S CB 2.484 65.767 63.200 0.139 0.000 1.146 397 S HN 0.100 nan 8.310 nan 0.000 0.475 398 L N 1.181 122.435 121.223 0.052 0.000 2.563 398 L HA 0.513 4.851 4.340 -0.003 0.000 0.259 398 L C -1.825 174.847 176.870 -0.330 0.000 1.034 398 L CA -0.427 54.298 54.840 -0.191 0.000 0.899 398 L CB 0.750 42.784 42.059 -0.042 0.000 1.159 398 L HN 0.773 nan 8.230 nan 0.000 0.456 399 L N 5.227 126.108 121.223 -0.570 0.000 2.315 399 L HA 0.645 4.983 4.340 -0.003 0.000 0.283 399 L C 0.237 176.886 176.870 -0.368 0.000 1.089 399 L CA -0.678 53.963 54.840 -0.331 0.000 0.833 399 L CB 0.789 42.755 42.059 -0.154 0.000 1.170 399 L HN 0.400 nan 8.230 nan 0.000 0.442 400 V N 0.485 120.290 119.914 -0.182 0.000 3.103 400 V HA 1.028 5.146 4.120 -0.003 0.000 0.318 400 V C -0.123 175.932 176.094 -0.065 0.000 1.114 400 V CA -0.729 61.510 62.300 -0.103 0.000 1.020 400 V CB 1.773 33.587 31.823 -0.015 0.000 1.085 400 V HN 0.803 nan 8.190 nan 0.000 0.446 401 A N 1.955 124.742 122.820 -0.055 0.000 2.414 401 A HA 1.035 5.353 4.320 -0.003 0.000 0.306 401 A C -1.006 176.533 177.584 -0.075 0.000 1.054 401 A CA -0.582 51.336 52.037 -0.200 0.000 0.724 401 A CB 1.519 20.420 19.000 -0.165 0.000 1.267 401 A HN 1.835 nan 8.150 nan 0.000 0.418 402 F N -0.954 118.964 119.950 -0.053 0.000 2.711 402 F HA 0.587 5.113 4.527 -0.002 0.000 0.313 402 F C -0.977 174.801 175.800 -0.037 0.000 1.141 402 F CA -1.373 56.596 58.000 -0.052 0.000 0.941 402 F CB 0.585 39.545 39.000 -0.067 0.000 1.349 402 F HN 0.345 nan 8.300 nan 0.000 0.464 403 D N 1.790 122.320 120.400 0.217 0.000 2.472 403 D HA 0.308 4.946 4.640 -0.003 0.000 0.248 403 D C 0.532 176.930 176.300 0.164 0.000 1.174 403 D CA 0.689 54.758 54.000 0.116 0.000 0.883 403 D CB 1.064 41.919 40.800 0.091 0.000 1.149 403 D HN 0.935 nan 8.370 nan 0.000 0.488 404 G N 0.000 108.819 108.800 0.032 0.000 5.446 404 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 404 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 404 G CA 0.000 45.121 45.100 0.035 0.000 0.502 404 G HN 0.000 nan 8.290 nan 0.000 0.925