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 3nc6_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKLFSVLSDQ FQNNPYAYFS QLREEDPVHY EESIDSYFIS RYHDVRYILQ DATA SEQUENCE HPDIFTTKSL VERAXXXXXX XXXXXXXXXX XXAKRRIVVR SFIGDALDHL DATA SEQUENCE SPLIKQNAEN LLAPYLERGK SDLVNDFGKT FAVCVTMDML GLDKRDHEKI DATA SEQUENCE SEWHSGVADF ITSISQSPEA RAHSLWCSEQ LSQYLMPVIK ERRVNPGSDL DATA SEQUENCE ISILCTXXXX XXXLSDKDIL ALILNVLLAA TEPADKTLAL MIYHLLNNPE DATA SEQUENCE QMNDVLADRS LVPRAIAETL RYKPPVQLIP RQLSQDTVVG GMEIKKDTIV DATA SEQUENCE FCMIGAANRD PEAFEQPDVF NIHREDLGIK SAFSGAARHL AFGSGIHNCV DATA SEQUENCE GTAFAKNEIE IVANIVLDKM RNIRLEEDFC YAESGLYTRG PVSLLVAFD 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 0.000 176.192 176.117 0.125 0.000 1.063 5 I CA 0.000 61.347 61.300 0.079 0.000 1.566 5 I CB 0.000 38.042 38.000 0.070 0.000 1.214 6 K N 3.465 123.959 120.400 0.157 0.000 2.165 6 K HA 0.573 4.911 4.320 0.030 0.000 0.270 6 K C 0.345 177.090 176.600 0.242 0.000 1.091 6 K CA 0.948 57.390 56.287 0.258 0.000 1.019 6 K CB -0.724 31.954 32.500 0.297 0.000 1.101 6 K HN 2.182 nan 8.250 nan 0.000 0.397 7 L N -0.702 120.662 121.223 0.236 0.000 2.948 7 L HA 0.509 4.867 4.340 0.030 0.000 0.259 7 L C 0.680 177.668 176.870 0.197 0.000 1.136 7 L CA -0.409 54.524 54.840 0.156 0.000 0.959 7 L CB -0.708 41.406 42.059 0.092 0.000 1.370 7 L HN 0.367 nan 8.230 nan 0.000 0.552 8 F N 2.402 122.398 119.950 0.078 0.000 2.637 8 F HA 0.211 4.755 4.527 0.029 0.000 0.372 8 F C 0.919 176.678 175.800 -0.069 0.000 1.107 8 F CA 0.335 58.328 58.000 -0.013 0.000 1.325 8 F CB 0.469 39.444 39.000 -0.040 0.000 1.016 8 F HN 0.118 nan 8.300 nan 0.000 0.593 9 S N 4.808 119.905 115.700 -1.004 0.000 2.480 9 S HA 0.406 4.894 4.470 0.030 0.000 0.286 9 S C 0.476 174.332 174.600 -1.241 0.000 1.180 9 S CA -0.541 57.148 58.200 -0.853 0.000 1.075 9 S CB 0.832 63.678 63.200 -0.590 0.000 0.996 9 S HN 0.826 nan 8.310 nan 0.000 0.487 10 V N 4.322 123.534 119.914 -1.169 0.000 3.570 10 V HA 0.295 4.434 4.120 0.030 0.000 0.293 10 V C 0.695 176.002 176.094 -1.312 0.000 1.237 10 V CA 0.513 61.853 62.300 -1.599 0.000 1.226 10 V CB -0.727 30.032 31.823 -1.774 0.000 1.028 10 V HN 0.679 nan 8.190 nan 0.000 0.430 11 L N 0.944 121.650 121.223 -0.862 0.000 3.016 11 L HA 0.512 4.870 4.340 0.030 0.000 0.267 11 L C 1.056 177.695 176.870 -0.385 0.000 1.182 11 L CA 0.398 54.909 54.840 -0.548 0.000 0.997 11 L CB 0.340 42.138 42.059 -0.436 0.000 1.354 11 L HN 0.490 nan 8.230 nan 0.000 0.569 12 S N -1.867 113.568 115.700 -0.442 0.000 2.601 12 S HA 0.233 4.721 4.470 0.030 0.000 0.271 12 S C 0.701 175.223 174.600 -0.130 0.000 1.305 12 S CA -0.467 57.558 58.200 -0.291 0.000 1.022 12 S CB 1.073 64.037 63.200 -0.392 0.000 0.940 12 S HN 0.167 nan 8.310 nan 0.000 0.525 13 D N 0.896 121.251 120.400 -0.075 0.000 2.133 13 D HA -0.156 4.502 4.640 0.030 0.000 0.195 13 D C 1.897 178.205 176.300 0.013 0.000 0.997 13 D CA 1.647 55.633 54.000 -0.024 0.000 0.840 13 D CB -0.414 40.375 40.800 -0.017 0.000 0.947 13 D HN 0.750 nan 8.370 nan 0.000 0.452 14 Q N -0.462 119.361 119.800 0.039 0.000 2.133 14 Q HA -0.192 4.166 4.340 0.030 0.000 0.208 14 Q C 1.927 177.969 176.000 0.070 0.000 0.991 14 Q CA 1.446 57.314 55.803 0.107 0.000 0.867 14 Q CB -0.606 28.273 28.738 0.235 0.000 0.911 14 Q HN 0.453 nan 8.270 nan 0.000 0.417 15 F N -0.153 119.695 119.950 -0.170 0.000 2.234 15 F HA -0.003 4.540 4.527 0.026 0.000 0.296 15 F C 2.118 177.815 175.800 -0.170 0.000 1.089 15 F CA 1.086 58.893 58.000 -0.321 0.000 1.343 15 F CB 0.002 38.720 39.000 -0.470 0.000 1.040 15 F HN 0.099 nan 8.300 nan 0.000 0.498 16 Q N 0.273 120.139 119.800 0.111 0.000 2.291 16 Q HA -0.162 4.196 4.340 0.030 0.000 0.205 16 Q C 1.720 177.712 176.000 -0.014 0.000 0.970 16 Q CA 0.851 56.688 55.803 0.057 0.000 0.876 16 Q CB -0.226 28.547 28.738 0.058 0.000 0.935 16 Q HN 0.537 nan 8.270 nan 0.000 0.455 17 N N 0.945 119.641 118.700 -0.006 0.000 2.289 17 N HA -0.113 4.645 4.740 0.030 0.000 0.184 17 N C 0.218 175.732 175.510 0.007 0.000 1.016 17 N CA 0.823 53.877 53.050 0.007 0.000 0.872 17 N CB 0.149 38.654 38.487 0.030 0.000 0.973 17 N HN 0.096 nan 8.380 nan 0.000 0.433 18 N N -1.074 117.601 118.700 -0.041 0.000 3.357 18 N HA 0.151 4.909 4.740 0.030 0.000 0.206 18 N C -2.531 172.831 175.510 -0.247 0.000 1.458 18 N CA -0.934 52.098 53.050 -0.030 0.000 0.776 18 N CB 0.995 39.517 38.487 0.058 0.000 1.626 18 N HN -0.245 nan 8.380 nan 0.000 0.644 19 P HA -0.079 nan 4.420 nan 0.000 0.218 19 P C 0.637 177.336 177.300 -1.002 0.000 1.148 19 P CA 1.246 63.539 63.100 -1.346 0.000 0.822 19 P CB 0.042 31.186 31.700 -0.927 0.000 0.784 20 Y N -0.754 119.638 120.300 0.152 0.000 2.439 20 Y HA 0.071 4.639 4.550 0.030 0.000 0.292 20 Y C 2.409 178.412 175.900 0.172 0.000 1.130 20 Y CA 0.684 59.108 58.100 0.540 0.000 1.254 20 Y CB -1.283 37.312 38.460 0.226 0.000 1.000 20 Y HN -0.084 nan 8.280 nan 0.000 0.554 21 A N -1.370 121.437 122.820 -0.021 0.000 2.168 21 A HA -0.053 4.285 4.320 0.030 0.000 0.215 21 A C 0.862 178.122 177.584 -0.541 0.000 1.152 21 A CA 1.033 52.880 52.037 -0.318 0.000 0.716 21 A CB -0.708 17.968 19.000 -0.541 0.000 0.794 21 A HN 0.585 nan 8.150 nan 0.000 0.465 22 Y N -3.600 116.563 120.300 -0.228 0.000 2.527 22 Y HA 0.270 4.835 4.550 0.024 0.000 0.247 22 Y C 1.281 177.104 175.900 -0.129 0.000 1.138 22 Y CA -0.750 57.232 58.100 -0.197 0.000 1.228 22 Y CB 0.055 38.401 38.460 -0.189 0.000 1.252 22 Y HN 0.244 nan 8.280 nan 0.000 0.531 23 F N 0.558 120.587 119.950 0.132 0.000 2.134 23 F HA -0.250 4.295 4.527 0.030 0.000 0.299 23 F C 2.648 178.517 175.800 0.114 0.000 1.097 23 F CA 1.692 59.771 58.000 0.132 0.000 1.264 23 F CB -0.804 38.257 39.000 0.102 0.000 1.001 23 F HN 0.079 nan 8.300 nan 0.000 0.479 24 S N 0.007 115.865 115.700 0.264 0.000 2.351 24 S HA -0.344 4.144 4.470 0.030 0.000 0.220 24 S C 2.031 176.713 174.600 0.136 0.000 1.035 24 S CA 1.328 59.629 58.200 0.167 0.000 1.031 24 S CB -1.045 62.220 63.200 0.109 0.000 0.928 24 S HN 0.372 nan 8.310 nan 0.000 0.433 25 Q N 1.402 121.266 119.800 0.107 0.000 2.142 25 Q HA -0.166 4.192 4.340 0.030 0.000 0.213 25 Q C 1.975 178.055 176.000 0.133 0.000 1.004 25 Q CA 2.243 58.105 55.803 0.098 0.000 0.883 25 Q CB -0.828 27.961 28.738 0.085 0.000 0.939 25 Q HN 0.713 nan 8.270 nan 0.000 0.413 26 L N -0.173 121.146 121.223 0.161 0.000 1.961 26 L HA -0.183 4.175 4.340 0.030 0.000 0.209 26 L C 2.608 179.589 176.870 0.185 0.000 1.075 26 L CA 1.922 56.868 54.840 0.176 0.000 0.749 26 L CB -0.619 41.540 42.059 0.167 0.000 0.890 26 L HN 0.379 nan 8.230 nan 0.000 0.433 27 R N 0.159 120.777 120.500 0.197 0.000 2.303 27 R HA -0.162 4.196 4.340 0.030 0.000 0.225 27 R C 1.363 177.746 176.300 0.139 0.000 1.114 27 R CA 1.461 57.666 56.100 0.175 0.000 1.007 27 R CB -0.428 29.981 30.300 0.182 0.000 0.861 27 R HN 0.548 nan 8.270 nan 0.000 0.471 28 E N 0.436 120.713 120.200 0.128 0.000 2.290 28 E HA 0.002 4.370 4.350 0.030 0.000 0.197 28 E C 1.080 177.739 176.600 0.098 0.000 0.948 28 E CA 0.506 56.967 56.400 0.102 0.000 0.895 28 E CB 0.372 30.124 29.700 0.087 0.000 0.865 28 E HN 0.519 nan 8.360 nan 0.000 0.486 29 E N 0.170 120.438 120.200 0.113 0.000 2.421 29 E HA 0.007 4.375 4.350 0.030 0.000 0.209 29 E C -0.142 176.539 176.600 0.135 0.000 0.871 29 E CA 0.147 56.613 56.400 0.110 0.000 1.064 29 E CB 0.782 30.542 29.700 0.100 0.000 1.075 29 E HN -0.110 nan 8.360 nan 0.000 0.513 30 D N 0.169 120.676 120.400 0.178 0.000 2.513 30 D HA 0.156 4.814 4.640 0.030 0.000 0.295 30 D C -2.255 174.191 176.300 0.243 0.000 1.202 30 D CA -2.065 52.066 54.000 0.218 0.000 0.849 30 D CB 1.000 41.986 40.800 0.309 0.000 1.116 30 D HN -0.158 nan 8.370 nan 0.000 0.502 31 P HA -0.018 nan 4.420 nan 0.000 0.226 31 P C 0.092 177.517 177.300 0.209 0.000 1.153 31 P CA 0.491 63.704 63.100 0.188 0.000 0.777 31 P CB 0.458 32.242 31.700 0.140 0.000 0.794 32 V N -0.089 119.962 119.914 0.229 0.000 2.266 32 V HA 0.158 4.297 4.120 0.030 0.000 0.266 32 V C -0.363 175.970 176.094 0.398 0.000 1.036 32 V CA -0.741 61.730 62.300 0.284 0.000 0.828 32 V CB -0.347 31.590 31.823 0.190 0.000 1.081 32 V HN 0.064 nan 8.190 nan 0.000 0.449 33 H N 3.091 122.353 119.070 0.319 0.000 2.864 33 H HA 0.317 4.888 4.556 0.024 0.000 0.281 33 H C -0.486 175.012 175.328 0.284 0.000 1.093 33 H CA -0.011 56.193 56.048 0.260 0.000 1.453 33 H CB 0.299 30.154 29.762 0.156 0.000 1.462 33 H HN 0.615 nan 8.280 nan 0.000 0.480 34 Y N 4.346 124.477 120.300 -0.282 0.000 2.346 34 Y HA 0.174 4.740 4.550 0.026 0.000 0.330 34 Y C -0.234 175.485 175.900 -0.301 0.000 1.178 34 Y CA -0.385 57.429 58.100 -0.477 0.000 1.331 34 Y CB 0.561 38.632 38.460 -0.649 0.000 1.253 34 Y HN 0.611 nan 8.280 nan 0.000 0.529 35 E N 3.853 123.589 120.200 -0.773 0.000 2.221 35 E HA 0.139 4.507 4.350 0.030 0.000 0.268 35 E C -0.096 175.997 176.600 -0.845 0.000 0.933 35 E CA -0.386 55.658 56.400 -0.592 0.000 0.809 35 E CB 1.934 31.501 29.700 -0.221 0.000 1.190 35 E HN 0.802 nan 8.360 nan 0.000 0.406 36 E N 0.440 120.356 120.200 -0.474 0.000 2.057 36 E HA -0.017 4.351 4.350 0.030 0.000 0.190 36 E C 1.661 178.122 176.600 -0.232 0.000 0.969 36 E CA 0.885 57.084 56.400 -0.335 0.000 0.812 36 E CB 0.138 29.724 29.700 -0.191 0.000 0.777 36 E HN 0.253 nan 8.360 nan 0.000 0.455 37 S N 0.736 116.321 115.700 -0.192 0.000 2.357 37 S HA 0.028 4.516 4.470 0.030 0.000 0.221 37 S C 1.053 175.595 174.600 -0.095 0.000 1.031 37 S CA 0.552 58.678 58.200 -0.125 0.000 0.982 37 S CB -0.319 62.809 63.200 -0.120 0.000 0.853 37 S HN 0.270 nan 8.310 nan 0.000 0.458 38 I N 0.389 120.901 120.570 -0.097 0.000 2.472 38 I HA 0.427 4.615 4.170 0.030 0.000 0.290 38 I C -0.315 175.754 176.117 -0.079 0.000 1.016 38 I CA -0.602 60.681 61.300 -0.029 0.000 1.348 38 I CB 0.608 38.647 38.000 0.066 0.000 1.417 38 I HN -0.202 nan 8.210 nan 0.000 0.521 39 D N 4.306 124.701 120.400 -0.007 0.000 2.994 39 D HA 0.262 4.921 4.640 0.030 0.000 0.240 39 D C -0.853 175.511 176.300 0.107 0.000 1.195 39 D CA 0.215 54.228 54.000 0.023 0.000 0.957 39 D CB 0.040 40.901 40.800 0.101 0.000 1.105 39 D HN 0.641 nan 8.370 nan 0.000 0.477 40 S N 0.489 116.206 115.700 0.028 0.000 2.564 40 S HA 0.447 4.935 4.470 0.030 0.000 0.274 40 S C -1.093 173.597 174.600 0.150 0.000 1.124 40 S CA -0.681 57.616 58.200 0.162 0.000 0.869 40 S CB 1.102 64.442 63.200 0.233 0.000 1.105 40 S HN 0.146 nan 8.310 nan 0.000 0.472 41 Y N 0.510 120.920 120.300 0.184 0.000 2.387 41 Y HA 0.558 5.124 4.550 0.026 0.000 0.336 41 Y C -0.678 175.300 175.900 0.130 0.000 1.067 41 Y CA -0.606 57.646 58.100 0.254 0.000 1.114 41 Y CB 1.062 39.641 38.460 0.198 0.000 1.208 41 Y HN 0.558 nan 8.280 nan 0.000 0.458 42 F N 4.016 124.163 119.950 0.327 0.000 2.361 42 F HA 0.446 4.990 4.527 0.030 0.000 0.364 42 F C -0.312 175.619 175.800 0.218 0.000 1.117 42 F CA -0.564 57.581 58.000 0.243 0.000 1.071 42 F CB 0.674 39.751 39.000 0.128 0.000 1.188 42 F HN 0.229 nan 8.300 nan 0.000 0.464 43 I N 2.912 123.630 120.570 0.246 0.000 2.304 43 I HA 0.112 4.300 4.170 0.030 0.000 0.291 43 I C 0.994 177.228 176.117 0.194 0.000 1.018 43 I CA 0.105 61.516 61.300 0.185 0.000 1.260 43 I CB 1.626 39.667 38.000 0.068 0.000 1.390 43 I HN 0.630 nan 8.210 nan 0.000 0.475 44 S N 6.060 121.888 115.700 0.213 0.000 2.387 44 S HA 0.167 4.655 4.470 0.030 0.000 0.221 44 S C 1.176 175.893 174.600 0.195 0.000 1.041 44 S CA 0.337 58.676 58.200 0.232 0.000 0.959 44 S CB 0.259 63.602 63.200 0.238 0.000 0.843 44 S HN 0.534 nan 8.310 nan 0.000 0.488 45 R N -0.064 120.531 120.500 0.158 0.000 2.694 45 R HA 0.138 4.496 4.340 0.030 0.000 0.268 45 R C 0.865 177.249 176.300 0.141 0.000 1.061 45 R CA 0.214 56.400 56.100 0.144 0.000 1.133 45 R CB 0.184 30.558 30.300 0.122 0.000 1.020 45 R HN 0.475 nan 8.270 nan 0.000 0.475 46 Y N 1.863 122.158 120.300 -0.008 0.000 2.070 46 Y HA -0.284 4.283 4.550 0.028 0.000 0.279 46 Y C 2.060 177.965 175.900 0.008 0.000 1.134 46 Y CA 1.782 59.853 58.100 -0.048 0.000 1.113 46 Y CB -0.009 38.337 38.460 -0.190 0.000 0.981 46 Y HN 0.602 nan 8.280 nan 0.000 0.487 47 H N 0.443 119.593 119.070 0.134 0.000 2.489 47 H HA -0.128 4.446 4.556 0.030 0.000 0.293 47 H C 1.613 176.934 175.328 -0.012 0.000 1.066 47 H CA 1.397 57.462 56.048 0.029 0.000 1.305 47 H CB -0.342 29.485 29.762 0.110 0.000 1.386 47 H HN 0.534 nan 8.280 nan 0.000 0.551 48 D N 0.044 120.507 120.400 0.105 0.000 2.084 48 D HA -0.103 4.555 4.640 0.030 0.000 0.199 48 D C 2.485 178.791 176.300 0.011 0.000 0.981 48 D CA 0.704 54.737 54.000 0.055 0.000 0.841 48 D CB -0.467 40.358 40.800 0.041 0.000 0.997 48 D HN 0.079 nan 8.370 nan 0.000 0.454 49 V N 1.588 121.481 119.914 -0.035 0.000 2.250 49 V HA -0.309 3.829 4.120 0.030 0.000 0.253 49 V C 2.646 178.671 176.094 -0.116 0.000 1.065 49 V CA 2.100 64.349 62.300 -0.085 0.000 1.039 49 V CB -0.561 31.224 31.823 -0.064 0.000 0.647 49 V HN 0.196 nan 8.190 nan 0.000 0.446 50 R N -1.345 119.042 120.500 -0.188 0.000 2.103 50 R HA -0.249 4.109 4.340 0.030 0.000 0.242 50 R C 2.356 178.664 176.300 0.014 0.000 1.142 50 R CA 2.385 58.395 56.100 -0.151 0.000 0.960 50 R CB -0.465 29.677 30.300 -0.262 0.000 0.858 50 R HN 0.655 nan 8.270 nan 0.000 0.439 51 Y N 0.896 121.165 120.300 -0.051 0.000 2.242 51 Y HA -0.153 4.416 4.550 0.031 0.000 0.291 51 Y C 1.884 177.797 175.900 0.020 0.000 1.137 51 Y CA 1.544 59.653 58.100 0.015 0.000 1.181 51 Y CB -0.137 38.301 38.460 -0.036 0.000 0.989 51 Y HN 0.018 nan 8.280 nan 0.000 0.527 52 I N -0.124 120.367 120.570 -0.133 0.000 2.113 52 I HA -0.364 3.824 4.170 0.030 0.000 0.238 52 I C 2.233 178.228 176.117 -0.204 0.000 1.070 52 I CA 1.675 62.708 61.300 -0.445 0.000 1.332 52 I CB -0.557 37.109 38.000 -0.557 0.000 1.044 52 I HN 0.179 nan 8.210 nan 0.000 0.402 53 L N -0.210 120.942 121.223 -0.119 0.000 2.131 53 L HA -0.200 4.158 4.340 0.030 0.000 0.210 53 L C 2.305 179.168 176.870 -0.012 0.000 1.092 53 L CA 0.907 55.717 54.840 -0.050 0.000 0.759 53 L CB -0.814 41.231 42.059 -0.024 0.000 0.903 53 L HN 0.341 nan 8.230 nan 0.000 0.435 54 Q N -0.473 119.324 119.800 -0.004 0.000 2.472 54 Q HA -0.023 4.335 4.340 0.030 0.000 0.208 54 Q C -0.075 175.815 176.000 -0.184 0.000 0.958 54 Q CA 0.869 56.653 55.803 -0.031 0.000 0.932 54 Q CB 0.032 28.802 28.738 0.055 0.000 1.007 54 Q HN 0.589 nan 8.270 nan 0.000 0.508 55 H N -0.717 118.285 119.070 -0.113 0.000 2.488 55 H HA 0.178 4.752 4.556 0.031 0.000 0.237 55 H C -1.833 173.520 175.328 0.043 0.000 1.395 55 H CA -1.464 54.535 56.048 -0.081 0.000 1.491 55 H CB 1.124 30.738 29.762 -0.246 0.000 1.567 55 H HN -0.024 nan 8.280 nan 0.000 0.508 56 P HA -0.001 nan 4.420 nan 0.000 0.240 56 P C 0.759 178.072 177.300 0.022 0.000 1.190 56 P CA 0.511 63.648 63.100 0.061 0.000 0.781 56 P CB 0.753 32.487 31.700 0.058 0.000 0.931 57 D N -0.072 120.326 120.400 -0.003 0.000 2.117 57 D HA -0.100 4.558 4.640 0.030 0.000 0.197 57 D C 1.771 178.015 176.300 -0.094 0.000 0.987 57 D CA 1.171 55.151 54.000 -0.033 0.000 0.829 57 D CB -0.488 40.296 40.800 -0.027 0.000 0.961 57 D HN 0.203 nan 8.370 nan 0.000 0.460 58 I N -1.390 119.076 120.570 -0.173 0.000 2.585 58 I HA -0.036 4.152 4.170 0.030 0.000 0.254 58 I C 0.233 175.985 176.117 -0.609 0.000 1.129 58 I CA 0.463 61.495 61.300 -0.447 0.000 1.455 58 I CB 0.193 37.803 38.000 -0.650 0.000 1.111 58 I HN -0.179 nan 8.210 nan 0.000 0.433 59 F N 1.926 121.852 119.950 -0.040 0.000 2.366 59 F HA 0.255 4.800 4.527 0.030 0.000 0.357 59 F C 0.916 176.669 175.800 -0.078 0.000 1.107 59 F CA -1.078 56.885 58.000 -0.062 0.000 1.208 59 F CB 0.169 39.125 39.000 -0.074 0.000 1.464 59 F HN -0.130 nan 8.300 nan 0.000 0.501 60 T N -1.835 112.746 114.554 0.046 0.000 2.795 60 T HA 0.324 4.692 4.350 0.030 0.000 0.314 60 T C 0.186 174.873 174.700 -0.022 0.000 1.069 60 T CA -0.353 61.749 62.100 0.004 0.000 1.071 60 T CB 1.842 70.708 68.868 -0.003 0.000 0.988 60 T HN 0.455 nan 8.240 nan 0.000 0.543 61 T N -0.378 114.144 114.554 -0.053 0.000 2.841 61 T HA 0.595 4.963 4.350 0.030 0.000 0.296 61 T C -1.448 173.246 174.700 -0.010 0.000 1.166 61 T CA -1.109 60.950 62.100 -0.068 0.000 1.007 61 T CB 1.382 70.144 68.868 -0.177 0.000 1.253 61 T HN 0.987 nan 8.240 nan 0.000 0.511 62 K N 0.619 121.027 120.400 0.012 0.000 2.295 62 K HA 0.789 5.128 4.320 0.030 0.000 0.239 62 K C -0.293 176.353 176.600 0.077 0.000 0.991 62 K CA -0.932 55.384 56.287 0.049 0.000 0.845 62 K CB 1.484 34.010 32.500 0.044 0.000 1.197 62 K HN 0.595 nan 8.250 nan 0.000 0.441 63 S N 0.517 116.269 115.700 0.087 0.000 2.601 63 S HA 0.157 4.645 4.470 0.030 0.000 0.271 63 S C 1.077 175.728 174.600 0.084 0.000 1.305 63 S CA -0.926 57.332 58.200 0.096 0.000 1.022 63 S CB 0.170 63.419 63.200 0.082 0.000 0.940 63 S HN 0.615 nan 8.310 nan 0.000 0.525 64 L N 0.918 122.195 121.223 0.090 0.000 2.642 64 L HA 0.072 4.430 4.340 0.030 0.000 0.236 64 L C 0.254 177.165 176.870 0.068 0.000 1.169 64 L CA -0.138 54.750 54.840 0.080 0.000 0.851 64 L CB -1.250 40.860 42.059 0.086 0.000 0.968 64 L HN 0.427 nan 8.230 nan 0.000 0.453 65 V N 0.488 120.437 119.914 0.057 0.000 2.655 65 V HA 0.027 4.165 4.120 0.030 0.000 0.300 65 V C 0.892 177.025 176.094 0.065 0.000 1.044 65 V CA 0.419 62.745 62.300 0.043 0.000 1.095 65 V CB 1.437 33.272 31.823 0.021 0.000 0.952 65 V HN 0.347 nan 8.190 nan 0.000 0.485 66 E N 2.865 123.111 120.200 0.077 0.000 3.863 66 E HA 0.292 4.660 4.350 0.030 0.000 0.197 66 E C 0.181 176.836 176.600 0.092 0.000 1.299 66 E CA -0.394 56.090 56.400 0.140 0.000 1.522 66 E CB 0.752 30.631 29.700 0.298 0.000 1.732 66 E HN 0.496 nan 8.360 nan 0.000 0.560 67 R N 1.258 121.751 120.500 -0.012 0.000 2.651 67 R HA 0.601 4.960 4.340 0.030 0.000 0.282 67 R C -0.533 175.614 176.300 -0.254 0.000 1.565 67 R CA 0.253 56.265 56.100 -0.145 0.000 1.661 67 R CB 1.543 31.758 30.300 -0.141 0.000 1.189 67 R HN 0.336 nan 8.270 nan 0.000 0.621 88 K N 0.463 120.852 120.400 -0.019 0.000 2.185 88 K HA 0.633 4.971 4.320 0.030 0.000 0.269 88 K C 0.291 176.872 176.600 -0.033 0.000 0.987 88 K CA -0.500 55.766 56.287 -0.035 0.000 0.865 88 K CB 1.403 33.870 32.500 -0.055 0.000 1.090 88 K HN 0.271 nan 8.250 nan 0.000 0.450 89 R N 1.439 121.918 120.500 -0.035 0.000 2.437 89 R HA 0.033 4.391 4.340 0.030 0.000 0.257 89 R C 1.520 177.802 176.300 -0.030 0.000 0.927 89 R CA -0.092 55.992 56.100 -0.028 0.000 1.078 89 R CB 0.317 30.602 30.300 -0.025 0.000 1.161 89 R HN 0.530 nan 8.270 nan 0.000 0.529 90 R N 1.070 121.544 120.500 -0.043 0.000 2.127 90 R HA -0.102 4.256 4.340 0.030 0.000 0.238 90 R C 1.456 177.744 176.300 -0.020 0.000 1.134 90 R CA 1.538 57.614 56.100 -0.040 0.000 0.975 90 R CB -0.869 29.385 30.300 -0.075 0.000 0.865 90 R HN 0.115 nan 8.270 nan 0.000 0.447 91 I N 1.108 121.666 120.570 -0.021 0.000 2.087 91 I HA -0.308 3.880 4.170 0.030 0.000 0.240 91 I C 2.521 178.644 176.117 0.010 0.000 1.054 91 I CA 1.586 62.882 61.300 -0.007 0.000 1.311 91 I CB -0.681 37.313 38.000 -0.010 0.000 1.024 91 I HN 0.074 nan 8.210 nan 0.000 0.402 92 V N 0.647 120.566 119.914 0.009 0.000 2.515 92 V HA -0.173 3.965 4.120 0.030 0.000 0.250 92 V C 2.409 178.537 176.094 0.055 0.000 1.058 92 V CA 1.641 63.957 62.300 0.026 0.000 1.064 92 V CB 0.047 31.875 31.823 0.009 0.000 0.675 92 V HN 0.277 nan 8.190 nan 0.000 0.461 93 V N 0.430 120.364 119.914 0.033 0.000 2.261 93 V HA -0.252 3.886 4.120 0.030 0.000 0.246 93 V C 2.603 178.766 176.094 0.115 0.000 1.047 93 V CA 2.595 64.927 62.300 0.054 0.000 1.015 93 V CB -0.968 30.859 31.823 0.006 0.000 0.642 93 V HN 0.556 nan 8.190 nan 0.000 0.446 94 R N 0.747 121.283 120.500 0.060 0.000 2.081 94 R HA -0.175 4.183 4.340 0.030 0.000 0.235 94 R C 2.498 178.827 176.300 0.048 0.000 1.131 94 R CA 1.902 58.029 56.100 0.045 0.000 0.960 94 R CB -0.342 29.970 30.300 0.019 0.000 0.856 94 R HN 0.656 nan 8.270 nan 0.000 0.436 95 S N -0.551 115.183 115.700 0.056 0.000 2.522 95 S HA -0.108 4.380 4.470 0.030 0.000 0.227 95 S C 1.624 176.266 174.600 0.071 0.000 0.986 95 S CA 0.381 58.609 58.200 0.046 0.000 0.929 95 S CB -0.361 62.862 63.200 0.038 0.000 0.769 95 S HN 0.479 nan 8.310 nan 0.000 0.529 96 F N 2.303 122.238 119.950 -0.026 0.000 2.094 96 F HA 0.218 4.763 4.527 0.030 0.000 0.291 96 F C 1.836 177.618 175.800 -0.029 0.000 1.109 96 F CA 1.121 59.103 58.000 -0.030 0.000 1.221 96 F CB -0.320 38.653 39.000 -0.047 0.000 1.014 96 F HN 0.126 nan 8.300 nan 0.000 0.473 97 I N 0.902 121.386 120.570 -0.143 0.000 2.399 97 I HA -0.255 3.933 4.170 0.030 0.000 0.254 97 I C 2.605 178.629 176.117 -0.154 0.000 1.146 97 I CA 1.401 62.547 61.300 -0.258 0.000 1.412 97 I CB -1.238 36.712 38.000 -0.083 0.000 1.076 97 I HN 0.422 nan 8.210 nan 0.000 0.432 98 G N 0.333 109.077 108.800 -0.094 0.000 2.396 98 G HA2 -0.170 3.808 3.960 0.030 0.000 0.214 98 G HA3 -0.170 3.808 3.960 0.030 0.000 0.214 98 G C 1.189 176.043 174.900 -0.077 0.000 1.166 98 G CA 0.619 45.688 45.100 -0.051 0.000 0.793 98 G HN 0.283 nan 8.290 nan 0.000 0.533 99 D N 0.950 121.274 120.400 -0.126 0.000 2.162 99 D HA 0.097 4.755 4.640 0.030 0.000 0.203 99 D C 2.732 178.936 176.300 -0.160 0.000 0.967 99 D CA 1.039 54.970 54.000 -0.116 0.000 0.840 99 D CB -0.381 40.364 40.800 -0.092 0.000 0.972 99 D HN 0.279 nan 8.370 nan 0.000 0.482 100 A N 0.770 123.376 122.820 -0.357 0.000 1.969 100 A HA -0.088 4.250 4.320 0.030 0.000 0.218 100 A C 2.046 179.576 177.584 -0.090 0.000 1.169 100 A CA 0.671 52.493 52.037 -0.357 0.000 0.635 100 A CB -0.676 17.704 19.000 -1.033 0.000 0.810 100 A HN 0.210 nan 8.150 nan 0.000 0.445 101 L N 0.353 121.547 121.223 -0.048 0.000 2.089 101 L HA -0.241 4.117 4.340 0.030 0.000 0.213 101 L C 1.620 178.507 176.870 0.028 0.000 1.079 101 L CA 2.579 57.467 54.840 0.080 0.000 0.758 101 L CB -0.739 41.370 42.059 0.083 0.000 0.891 101 L HN 0.376 nan 8.230 nan 0.000 0.433 102 D N -1.719 118.690 120.400 0.015 0.000 2.078 102 D HA -0.239 4.419 4.640 0.030 0.000 0.193 102 D C 2.134 178.463 176.300 0.047 0.000 0.990 102 D CA 1.655 55.667 54.000 0.021 0.000 0.827 102 D CB -0.208 40.605 40.800 0.021 0.000 0.975 102 D HN 0.627 nan 8.370 nan 0.000 0.451 103 H N 0.029 119.085 119.070 -0.023 0.000 2.457 103 H HA -0.016 4.558 4.556 0.030 0.000 0.297 103 H C 1.660 176.996 175.328 0.014 0.000 1.092 103 H CA 1.263 57.306 56.048 -0.007 0.000 1.309 103 H CB -0.284 29.467 29.762 -0.018 0.000 1.382 103 H HN 0.146 nan 8.280 nan 0.000 0.535 104 L N -0.781 120.344 121.223 -0.165 0.000 2.509 104 L HA 0.048 4.406 4.340 0.030 0.000 0.222 104 L C 2.311 179.121 176.870 -0.101 0.000 1.123 104 L CA 0.458 55.191 54.840 -0.178 0.000 0.856 104 L CB -0.043 42.032 42.059 0.026 0.000 0.985 104 L HN 0.214 nan 8.230 nan 0.000 0.456 105 S N 0.807 116.465 115.700 -0.071 0.000 2.368 105 S HA -0.066 4.422 4.470 0.030 0.000 0.225 105 S C -0.567 174.011 174.600 -0.037 0.000 1.030 105 S CA 1.323 59.492 58.200 -0.053 0.000 0.999 105 S CB -0.844 62.331 63.200 -0.042 0.000 0.844 105 S HN 0.325 nan 8.310 nan 0.000 0.459 106 P HA 0.041 nan 4.420 nan 0.000 0.221 106 P C 1.251 178.537 177.300 -0.023 0.000 1.150 106 P CA 0.670 63.756 63.100 -0.023 0.000 0.800 106 P CB -0.095 31.595 31.700 -0.018 0.000 0.787 107 L N -1.099 120.089 121.223 -0.057 0.000 2.056 107 L HA -0.103 4.255 4.340 0.030 0.000 0.207 107 L C 2.387 179.254 176.870 -0.004 0.000 1.078 107 L CA 1.441 56.253 54.840 -0.046 0.000 0.749 107 L CB -0.770 41.231 42.059 -0.096 0.000 0.901 107 L HN -0.064 nan 8.230 nan 0.000 0.433 108 I N -0.141 120.428 120.570 -0.002 0.000 2.286 108 I HA -0.300 3.888 4.170 0.030 0.000 0.248 108 I C 2.704 178.918 176.117 0.161 0.000 1.115 108 I CA 1.199 62.537 61.300 0.062 0.000 1.392 108 I CB -0.273 37.743 38.000 0.026 0.000 1.065 108 I HN 0.239 nan 8.210 nan 0.000 0.418 109 K N 0.847 121.295 120.400 0.081 0.000 2.025 109 K HA -0.223 4.116 4.320 0.030 0.000 0.207 109 K C 2.171 178.821 176.600 0.084 0.000 1.049 109 K CA 1.579 57.909 56.287 0.072 0.000 0.933 109 K CB -0.037 32.479 32.500 0.027 0.000 0.714 109 K HN 0.335 nan 8.250 nan 0.000 0.438 110 Q N 0.232 120.070 119.800 0.063 0.000 2.096 110 Q HA -0.162 4.196 4.340 0.030 0.000 0.204 110 Q C 1.951 178.009 176.000 0.096 0.000 0.982 110 Q CA 1.561 57.399 55.803 0.059 0.000 0.850 110 Q CB -0.139 28.619 28.738 0.034 0.000 0.901 110 Q HN 0.304 nan 8.270 nan 0.000 0.422 111 N N 0.492 119.266 118.700 0.124 0.000 2.069 111 N HA -0.173 4.586 4.740 0.030 0.000 0.191 111 N C 1.585 177.280 175.510 0.308 0.000 1.031 111 N CA 1.553 54.705 53.050 0.170 0.000 0.852 111 N CB -0.432 38.128 38.487 0.122 0.000 1.018 111 N HN 0.288 nan 8.380 nan 0.000 0.423 112 A N 1.071 124.112 122.820 0.368 0.000 1.873 112 A HA -0.127 4.211 4.320 0.030 0.000 0.215 112 A C 2.125 179.831 177.584 0.203 0.000 1.186 112 A CA 1.471 53.696 52.037 0.314 0.000 0.616 112 A CB -0.593 18.465 19.000 0.098 0.000 0.823 112 A HN 0.348 nan 8.150 nan 0.000 0.442 113 E N -0.045 120.222 120.200 0.111 0.000 2.058 113 E HA -0.202 4.166 4.350 0.030 0.000 0.194 113 E C 1.916 178.561 176.600 0.075 0.000 0.997 113 E CA 1.282 57.715 56.400 0.055 0.000 0.801 113 E CB -0.209 29.511 29.700 0.034 0.000 0.746 113 E HN 0.533 nan 8.360 nan 0.000 0.450 114 N N 0.742 119.497 118.700 0.092 0.000 2.069 114 N HA -0.145 4.613 4.740 0.030 0.000 0.191 114 N C 1.878 177.451 175.510 0.106 0.000 1.031 114 N CA 0.951 54.045 53.050 0.074 0.000 0.852 114 N CB -0.304 38.217 38.487 0.056 0.000 1.018 114 N HN 0.144 nan 8.380 nan 0.000 0.423 115 L N 0.445 121.789 121.223 0.201 0.000 2.275 115 L HA -0.010 4.348 4.340 0.030 0.000 0.215 115 L C 1.845 178.939 176.870 0.373 0.000 1.119 115 L CA 0.476 55.495 54.840 0.299 0.000 0.790 115 L CB -0.151 42.142 42.059 0.391 0.000 0.919 115 L HN 0.141 nan 8.230 nan 0.000 0.443 116 L N -1.206 120.159 121.223 0.238 0.000 2.446 116 L HA 0.018 4.377 4.340 0.030 0.000 0.219 116 L C 2.757 179.683 176.870 0.093 0.000 1.116 116 L CA 0.376 55.297 54.840 0.134 0.000 0.844 116 L CB -0.555 41.442 42.059 -0.102 0.000 0.970 116 L HN 0.171 nan 8.230 nan 0.000 0.457 117 A N 1.455 124.297 122.820 0.038 0.000 1.892 117 A HA -0.158 4.181 4.320 0.030 0.000 0.218 117 A C -0.032 177.513 177.584 -0.065 0.000 1.188 117 A CA 1.803 53.836 52.037 -0.005 0.000 0.631 117 A CB -1.770 17.225 19.000 -0.008 0.000 0.822 117 A HN 0.301 nan 8.150 nan 0.000 0.447 118 P HA -0.081 nan 4.420 nan 0.000 0.223 118 P C 0.484 177.569 177.300 -0.357 0.000 1.151 118 P CA 0.928 63.819 63.100 -0.348 0.000 0.787 118 P CB -0.162 31.186 31.700 -0.586 0.000 0.788 119 Y N -1.530 118.816 120.300 0.077 0.000 2.482 119 Y HA 0.143 4.712 4.550 0.031 0.000 0.270 119 Y C 2.037 178.019 175.900 0.136 0.000 1.152 119 Y CA -0.131 58.032 58.100 0.104 0.000 1.292 119 Y CB -0.548 37.999 38.460 0.145 0.000 1.070 119 Y HN -0.161 nan 8.280 nan 0.000 0.528 120 L N -0.101 121.252 121.223 0.216 0.000 2.156 120 L HA -0.150 4.208 4.340 0.030 0.000 0.208 120 L C 2.363 179.279 176.870 0.076 0.000 1.095 120 L CA 1.294 56.267 54.840 0.222 0.000 0.770 120 L CB -0.299 41.853 42.059 0.155 0.000 0.914 120 L HN 0.261 nan 8.230 nan 0.000 0.439 121 E N 0.845 121.062 120.200 0.028 0.000 2.051 121 E HA -0.229 4.139 4.350 0.030 0.000 0.192 121 E C 2.348 178.914 176.600 -0.056 0.000 0.991 121 E CA 1.292 57.685 56.400 -0.012 0.000 0.799 121 E CB 0.110 29.803 29.700 -0.013 0.000 0.748 121 E HN 0.444 nan 8.360 nan 0.000 0.449 122 R N -0.692 119.771 120.500 -0.061 0.000 2.148 122 R HA 0.013 4.372 4.340 0.030 0.000 0.227 122 R C 1.431 177.584 176.300 -0.245 0.000 1.103 122 R CA 0.908 56.946 56.100 -0.103 0.000 0.983 122 R CB -0.485 29.790 30.300 -0.042 0.000 0.874 122 R HN 0.231 nan 8.270 nan 0.000 0.451 123 G N 1.517 110.051 108.800 -0.442 0.000 2.221 123 G HA2 -0.302 3.676 3.960 0.030 0.000 0.265 123 G HA3 -0.302 3.676 3.960 0.030 0.000 0.265 123 G C -0.418 173.724 174.900 -1.263 0.000 1.041 123 G CA 0.695 45.207 45.100 -0.980 0.000 0.807 123 G HN 0.430 nan 8.290 nan 0.000 0.502 124 K N -0.967 118.915 120.400 -0.862 0.000 2.546 124 K HA 0.733 5.071 4.320 0.030 0.000 0.264 124 K C -0.716 175.879 176.600 -0.009 0.000 0.937 124 K CA -0.220 55.868 56.287 -0.331 0.000 0.833 124 K CB 2.387 34.777 32.500 -0.182 0.000 1.378 124 K HN 0.544 nan 8.250 nan 0.000 0.432 125 S N 0.974 116.711 115.700 0.060 0.000 2.565 125 S HA 0.212 4.701 4.470 0.030 0.000 0.274 125 S C -2.305 172.213 174.600 -0.137 0.000 1.144 125 S CA -0.759 57.397 58.200 -0.073 0.000 0.849 125 S CB 1.493 64.698 63.200 0.007 0.000 1.103 125 S HN 0.618 nan 8.310 nan 0.000 0.455 126 D N 3.377 123.646 120.400 -0.219 0.000 2.454 126 D HA 0.350 5.008 4.640 0.030 0.000 0.225 126 D C 1.247 177.486 176.300 -0.101 0.000 1.081 126 D CA -0.524 53.383 54.000 -0.155 0.000 0.864 126 D CB 0.521 41.250 40.800 -0.118 0.000 1.040 126 D HN 0.555 nan 8.370 nan 0.000 0.517 127 L N 2.795 123.980 121.223 -0.064 0.000 2.191 127 L HA -0.130 4.228 4.340 0.030 0.000 0.212 127 L C 2.110 179.054 176.870 0.124 0.000 1.103 127 L CA 0.564 55.436 54.840 0.053 0.000 0.769 127 L CB -0.068 42.002 42.059 0.019 0.000 0.908 127 L HN 0.335 nan 8.230 nan 0.000 0.438 128 V N -0.506 119.441 119.914 0.054 0.000 2.379 128 V HA -0.115 4.023 4.120 0.030 0.000 0.243 128 V C 1.853 177.978 176.094 0.052 0.000 1.035 128 V CA 1.553 63.890 62.300 0.061 0.000 1.035 128 V CB -0.327 31.521 31.823 0.043 0.000 0.673 128 V HN 0.477 nan 8.190 nan 0.000 0.457 129 N N -0.476 118.242 118.700 0.029 0.000 2.414 129 N HA -0.015 4.743 4.740 0.030 0.000 0.177 129 N C 1.170 176.703 175.510 0.037 0.000 1.062 129 N CA 0.700 53.769 53.050 0.032 0.000 0.890 129 N CB 0.188 38.688 38.487 0.021 0.000 1.070 129 N HN 0.392 nan 8.380 nan 0.000 0.454 130 D N -0.476 119.924 120.400 -0.001 0.000 2.271 130 D HA 0.047 4.705 4.640 0.030 0.000 0.206 130 D C 1.080 177.467 176.300 0.145 0.000 0.967 130 D CA 0.462 54.455 54.000 -0.012 0.000 0.867 130 D CB 0.248 40.804 40.800 -0.406 0.000 0.960 130 D HN 0.211 nan 8.370 nan 0.000 0.509 131 F N -0.261 119.672 119.950 -0.029 0.000 2.577 131 F HA 0.331 4.875 4.527 0.030 0.000 0.282 131 F C 1.909 177.762 175.800 0.089 0.000 0.957 131 F CA 0.695 58.720 58.000 0.042 0.000 1.168 131 F CB -0.099 38.881 39.000 -0.033 0.000 0.958 131 F HN -0.099 nan 8.300 nan 0.000 0.702 132 G N 1.513 110.261 108.800 -0.087 0.000 2.604 132 G HA2 -0.268 3.710 3.960 0.030 0.000 0.216 132 G HA3 -0.268 3.710 3.960 0.030 0.000 0.216 132 G C 1.558 176.405 174.900 -0.089 0.000 1.265 132 G CA 1.238 46.271 45.100 -0.111 0.000 0.804 132 G HN 0.307 nan 8.290 nan 0.000 0.579 133 K N -0.223 120.170 120.400 -0.012 0.000 2.059 133 K HA -0.131 4.207 4.320 0.030 0.000 0.212 133 K C 2.822 179.400 176.600 -0.037 0.000 1.050 133 K CA 2.057 58.345 56.287 0.002 0.000 0.927 133 K CB -0.529 31.995 32.500 0.041 0.000 0.714 133 K HN 0.308 nan 8.250 nan 0.000 0.447 134 T N 0.742 115.272 114.554 -0.041 0.000 2.720 134 T HA -0.190 4.178 4.350 0.030 0.000 0.268 134 T C 1.484 176.101 174.700 -0.137 0.000 1.037 134 T CA 1.528 63.603 62.100 -0.042 0.000 1.144 134 T CB -0.388 68.476 68.868 -0.006 0.000 0.864 134 T HN 0.237 nan 8.240 nan 0.000 0.444 135 F N 2.415 122.123 119.950 -0.403 0.000 2.060 135 F HA 0.055 4.600 4.527 0.030 0.000 0.295 135 F C 2.516 178.182 175.800 -0.223 0.000 1.120 135 F CA 1.019 58.766 58.000 -0.421 0.000 1.205 135 F CB -0.949 37.575 39.000 -0.794 0.000 0.986 135 F HN 0.142 nan 8.300 nan 0.000 0.470 136 A N 0.528 123.176 122.820 -0.286 0.000 1.884 136 A HA -0.222 4.116 4.320 0.030 0.000 0.219 136 A C 2.317 179.724 177.584 -0.296 0.000 1.197 136 A CA 2.771 54.630 52.037 -0.298 0.000 0.637 136 A CB -1.585 17.372 19.000 -0.071 0.000 0.827 136 A HN 0.345 nan 8.150 nan 0.000 0.450 137 V N -0.544 119.241 119.914 -0.214 0.000 2.231 137 V HA -0.415 3.723 4.120 0.030 0.000 0.250 137 V C 2.662 178.657 176.094 -0.164 0.000 1.058 137 V CA 2.313 64.512 62.300 -0.169 0.000 1.022 137 V CB -1.509 30.258 31.823 -0.093 0.000 0.640 137 V HN 0.719 nan 8.190 nan 0.000 0.445 138 C N -0.649 118.530 119.300 -0.203 0.000 2.410 138 C HA -0.094 4.385 4.460 0.030 0.000 0.281 138 C C 2.760 177.637 174.990 -0.188 0.000 1.318 138 C CA 0.726 59.639 59.018 -0.176 0.000 1.776 138 C CB -1.085 26.533 27.740 -0.202 0.000 1.942 138 C HN 0.468 nan 8.230 nan 0.000 0.508 139 V N 0.788 120.513 119.914 -0.315 0.000 2.270 139 V HA -0.204 3.934 4.120 0.030 0.000 0.245 139 V C 2.526 178.595 176.094 -0.042 0.000 1.043 139 V CA 2.604 64.768 62.300 -0.227 0.000 1.014 139 V CB -1.215 30.373 31.823 -0.392 0.000 0.645 139 V HN 0.551 nan 8.190 nan 0.000 0.447 140 T N 0.138 114.661 114.554 -0.052 0.000 2.737 140 T HA -0.263 4.105 4.350 0.030 0.000 0.269 140 T C 1.848 176.549 174.700 0.002 0.000 1.040 140 T CA 1.922 64.017 62.100 -0.009 0.000 1.142 140 T CB -0.322 68.520 68.868 -0.043 0.000 0.861 140 T HN 0.327 nan 8.240 nan 0.000 0.456 141 M N 1.025 120.617 119.600 -0.014 0.000 2.132 141 M HA -0.089 4.409 4.480 0.030 0.000 0.263 141 M C 2.037 178.362 176.300 0.042 0.000 1.065 141 M CA 1.375 56.686 55.300 0.019 0.000 1.122 141 M CB -0.488 32.121 32.600 0.016 0.000 1.365 141 M HN 0.105 nan 8.290 nan 0.000 0.411 142 D N 0.372 120.790 120.400 0.030 0.000 2.178 142 D HA -0.167 4.491 4.640 0.030 0.000 0.201 142 D C 1.852 178.217 176.300 0.109 0.000 0.980 142 D CA 1.262 55.294 54.000 0.055 0.000 0.842 142 D CB -0.256 40.555 40.800 0.018 0.000 0.948 142 D HN 0.377 nan 8.370 nan 0.000 0.472 143 M N 0.113 119.780 119.600 0.111 0.000 2.086 143 M HA -0.121 4.378 4.480 0.030 0.000 0.261 143 M C 1.716 178.102 176.300 0.143 0.000 1.067 143 M CA 1.388 56.785 55.300 0.162 0.000 1.116 143 M CB 0.071 32.708 32.600 0.062 0.000 1.348 143 M HN -0.082 nan 8.290 nan 0.000 0.407 144 L N -0.296 120.964 121.223 0.062 0.000 2.599 144 L HA 0.193 4.551 4.340 0.030 0.000 0.230 144 L C 1.212 178.112 176.870 0.049 0.000 1.141 144 L CA 0.319 55.172 54.840 0.021 0.000 0.877 144 L CB -0.787 41.281 42.059 0.015 0.000 1.009 144 L HN 0.707 nan 8.230 nan 0.000 0.447 145 G N 0.919 109.770 108.800 0.086 0.000 2.225 145 G HA2 -0.291 3.687 3.960 0.030 0.000 0.267 145 G HA3 -0.291 3.687 3.960 0.030 0.000 0.267 145 G C 0.271 175.218 174.900 0.078 0.000 1.024 145 G CA 0.193 45.347 45.100 0.090 0.000 0.784 145 G HN 0.278 nan 8.290 nan 0.000 0.507 146 L N -0.617 120.659 121.223 0.089 0.000 2.479 146 L HA 0.464 4.822 4.340 0.030 0.000 0.248 146 L C 0.788 177.724 176.870 0.110 0.000 1.205 146 L CA -0.777 54.136 54.840 0.121 0.000 0.817 146 L CB 0.306 42.473 42.059 0.180 0.000 1.162 146 L HN 0.093 nan 8.230 nan 0.000 0.486 147 D N -0.119 120.363 120.400 0.138 0.000 2.295 147 D HA 0.090 4.748 4.640 0.030 0.000 0.248 147 D C 0.329 176.697 176.300 0.113 0.000 1.154 147 D CA -0.059 54.009 54.000 0.113 0.000 0.857 147 D CB 1.307 42.176 40.800 0.115 0.000 1.117 147 D HN 0.279 nan 8.370 nan 0.000 0.468 148 K N 2.342 122.795 120.400 0.089 0.000 2.525 148 K HA 0.099 4.437 4.320 0.030 0.000 0.192 148 K C 1.712 178.411 176.600 0.165 0.000 1.029 148 K CA 0.209 56.554 56.287 0.096 0.000 1.029 148 K CB 0.333 32.856 32.500 0.039 0.000 0.814 148 K HN 0.289 nan 8.250 nan 0.000 0.503 149 R N 0.402 120.978 120.500 0.127 0.000 2.189 149 R HA -0.064 4.294 4.340 0.030 0.000 0.218 149 R C 0.213 176.550 176.300 0.062 0.000 1.074 149 R CA 0.949 57.119 56.100 0.116 0.000 0.991 149 R CB 0.087 30.433 30.300 0.077 0.000 0.883 149 R HN 0.195 nan 8.270 nan 0.000 0.457 150 D N -0.099 120.330 120.400 0.049 0.000 2.395 150 D HA -0.006 4.652 4.640 0.030 0.000 0.226 150 D C 1.137 177.336 176.300 -0.169 0.000 1.146 150 D CA 0.234 54.189 54.000 -0.075 0.000 0.830 150 D CB 0.018 40.815 40.800 -0.005 0.000 0.958 150 D HN 0.525 nan 8.370 nan 0.000 0.501 151 H N -0.563 118.444 119.070 -0.106 0.000 2.456 151 H HA 0.016 4.590 4.556 0.030 0.000 0.296 151 H C 1.773 177.001 175.328 -0.166 0.000 1.079 151 H CA 1.178 57.152 56.048 -0.122 0.000 1.322 151 H CB 0.114 29.829 29.762 -0.078 0.000 1.388 151 H HN 0.124 nan 8.280 nan 0.000 0.538 152 E N 1.359 121.182 120.200 -0.629 0.000 2.016 152 E HA -0.135 4.233 4.350 0.030 0.000 0.190 152 E C 1.910 178.226 176.600 -0.474 0.000 0.985 152 E CA 0.968 57.087 56.400 -0.469 0.000 0.802 152 E CB 0.152 29.578 29.700 -0.455 0.000 0.762 152 E HN 0.507 nan 8.360 nan 0.000 0.448 153 K N 0.485 120.507 120.400 -0.630 0.000 2.032 153 K HA -0.225 4.113 4.320 0.030 0.000 0.218 153 K C 2.142 177.926 176.600 -1.361 0.000 1.054 153 K CA 1.691 57.266 56.287 -1.187 0.000 0.941 153 K CB -0.411 31.279 32.500 -1.351 0.000 0.720 153 K HN 0.244 nan 8.250 nan 0.000 0.449 154 I N 1.212 121.290 120.570 -0.819 0.000 2.179 154 I HA -0.218 3.970 4.170 0.030 0.000 0.242 154 I C 2.691 178.717 176.117 -0.152 0.000 1.088 154 I CA 1.234 62.309 61.300 -0.375 0.000 1.357 154 I CB -1.401 36.468 38.000 -0.218 0.000 1.051 154 I HN 0.196 nan 8.210 nan 0.000 0.409 155 S N 0.297 115.904 115.700 -0.155 0.000 2.370 155 S HA -0.190 4.298 4.470 0.030 0.000 0.226 155 S C 1.866 176.478 174.600 0.021 0.000 1.033 155 S CA 1.417 59.598 58.200 -0.032 0.000 1.011 155 S CB -0.008 63.178 63.200 -0.024 0.000 0.852 155 S HN 0.370 nan 8.310 nan 0.000 0.457 156 E N 0.571 120.707 120.200 -0.108 0.000 2.028 156 E HA -0.069 4.299 4.350 0.030 0.000 0.190 156 E C 1.949 178.620 176.600 0.119 0.000 0.984 156 E CA 0.931 57.325 56.400 -0.010 0.000 0.800 156 E CB -0.675 28.989 29.700 -0.060 0.000 0.758 156 E HN 0.650 nan 8.360 nan 0.000 0.448 157 W N 1.620 122.916 121.300 -0.007 0.000 2.318 157 W HA -0.190 4.488 4.660 0.030 0.000 0.313 157 W C 2.289 178.776 176.519 -0.053 0.000 1.221 157 W CA 1.114 58.406 57.345 -0.088 0.000 1.266 157 W CB -1.649 27.700 29.460 -0.186 0.000 1.150 157 W HN 0.407 nan 8.180 nan 0.000 0.496 158 H N 0.060 119.219 119.070 0.148 0.000 2.390 158 H HA -0.154 4.420 4.556 0.030 0.000 0.298 158 H C 1.960 177.332 175.328 0.073 0.000 1.106 158 H CA 2.295 58.394 56.048 0.084 0.000 1.297 158 H CB -0.148 29.646 29.762 0.053 0.000 1.375 158 H HN -0.033 nan 8.280 nan 0.000 0.509 159 S N -0.263 115.425 115.700 -0.019 0.000 2.344 159 S HA -0.107 4.381 4.470 0.030 0.000 0.217 159 S C 2.393 176.955 174.600 -0.064 0.000 1.033 159 S CA 0.973 59.144 58.200 -0.047 0.000 1.017 159 S CB -0.905 62.349 63.200 0.091 0.000 0.941 159 S HN 0.718 nan 8.310 nan 0.000 0.430 160 G N 1.910 110.698 108.800 -0.021 0.000 2.649 160 G HA2 -0.280 3.698 3.960 0.030 0.000 0.220 160 G HA3 -0.280 3.698 3.960 0.030 0.000 0.220 160 G C 1.488 176.351 174.900 -0.061 0.000 1.189 160 G CA 1.689 46.732 45.100 -0.095 0.000 0.777 160 G HN 0.430 nan 8.290 nan 0.000 0.602 161 V N 1.574 121.435 119.914 -0.088 0.000 2.287 161 V HA -0.137 4.001 4.120 0.030 0.000 0.248 161 V C 3.327 179.416 176.094 -0.008 0.000 1.053 161 V CA 2.265 64.524 62.300 -0.068 0.000 1.027 161 V CB -1.264 30.502 31.823 -0.096 0.000 0.646 161 V HN 0.547 nan 8.190 nan 0.000 0.447 162 A N 0.369 123.107 122.820 -0.137 0.000 1.858 162 A HA -0.314 4.024 4.320 0.030 0.000 0.216 162 A C 2.074 179.625 177.584 -0.056 0.000 1.190 162 A CA 2.182 54.133 52.037 -0.142 0.000 0.617 162 A CB -0.885 17.932 19.000 -0.304 0.000 0.827 162 A HN 0.577 nan 8.150 nan 0.000 0.443 163 D N -1.131 119.255 120.400 -0.024 0.000 2.133 163 D HA -0.241 4.417 4.640 0.030 0.000 0.192 163 D C 1.624 177.943 176.300 0.031 0.000 1.001 163 D CA 1.832 55.841 54.000 0.015 0.000 0.844 163 D CB -0.363 40.468 40.800 0.053 0.000 0.944 163 D HN 0.386 nan 8.370 nan 0.000 0.447 164 F N 0.559 120.465 119.950 -0.072 0.000 2.043 164 F HA -0.221 4.325 4.527 0.031 0.000 0.297 164 F C 2.134 177.882 175.800 -0.087 0.000 1.121 164 F CA 1.730 59.691 58.000 -0.065 0.000 1.199 164 F CB -0.583 38.379 39.000 -0.065 0.000 0.968 164 F HN 0.016 nan 8.300 nan 0.000 0.478 165 I N 0.414 120.948 120.570 -0.060 0.000 2.127 165 I HA -0.344 3.844 4.170 0.030 0.000 0.241 165 I C 2.581 178.468 176.117 -0.383 0.000 1.075 165 I CA 2.175 63.324 61.300 -0.250 0.000 1.334 165 I CB -1.166 36.739 38.000 -0.159 0.000 1.040 165 I HN 0.355 nan 8.210 nan 0.000 0.405 166 T N -2.645 111.726 114.554 -0.306 0.000 3.007 166 T HA 0.039 4.407 4.350 0.030 0.000 0.270 166 T C 1.054 175.674 174.700 -0.134 0.000 1.107 166 T CA 0.299 62.236 62.100 -0.271 0.000 1.118 166 T CB -0.412 68.388 68.868 -0.113 0.000 0.889 166 T HN 0.124 nan 8.240 nan 0.000 0.506 167 S N 1.006 116.616 115.700 -0.151 0.000 2.610 167 S HA 0.507 4.995 4.470 0.030 0.000 0.273 167 S C 1.505 176.031 174.600 -0.122 0.000 1.274 167 S CA -0.711 57.425 58.200 -0.106 0.000 1.023 167 S CB 1.075 64.221 63.200 -0.090 0.000 0.962 167 S HN 0.529 nan 8.310 nan 0.000 0.523 168 I N 0.526 121.042 120.570 -0.089 0.000 2.339 168 I HA 0.113 4.301 4.170 0.030 0.000 0.245 168 I C 0.668 176.731 176.117 -0.089 0.000 1.096 168 I CA 0.270 61.515 61.300 -0.091 0.000 1.408 168 I CB -0.186 37.758 38.000 -0.092 0.000 1.092 168 I HN 0.474 nan 8.210 nan 0.000 0.423 169 S N -0.432 115.225 115.700 -0.072 0.000 2.627 169 S HA 0.665 5.153 4.470 0.030 0.000 0.283 169 S C -0.849 173.733 174.600 -0.031 0.000 1.127 169 S CA -0.841 57.328 58.200 -0.052 0.000 0.863 169 S CB 2.138 65.314 63.200 -0.039 0.000 1.121 169 S HN 0.365 nan 8.310 nan 0.000 0.479 170 Q N 0.969 120.766 119.800 -0.006 0.000 2.359 170 Q HA 0.548 4.906 4.340 0.030 0.000 0.274 170 Q C -0.738 175.280 176.000 0.030 0.000 1.074 170 Q CA -0.755 55.063 55.803 0.025 0.000 0.810 170 Q CB 2.431 31.206 28.738 0.062 0.000 1.342 170 Q HN 0.943 nan 8.270 nan 0.000 0.427 171 S N 1.142 116.861 115.700 0.032 0.000 2.566 171 S HA 0.073 4.561 4.470 0.030 0.000 0.280 171 S C -1.898 172.728 174.600 0.043 0.000 1.343 171 S CA -0.705 57.513 58.200 0.029 0.000 1.036 171 S CB 0.425 63.640 63.200 0.025 0.000 0.866 171 S HN 0.416 nan 8.310 nan 0.000 0.526 172 P HA -0.083 nan 4.420 nan 0.000 0.219 172 P C 1.402 178.731 177.300 0.050 0.000 1.146 172 P CA 1.144 64.269 63.100 0.041 0.000 0.808 172 P CB 0.066 31.782 31.700 0.027 0.000 0.779 173 E N -0.016 120.209 120.200 0.041 0.000 2.031 173 E HA -0.203 4.165 4.350 0.030 0.000 0.193 173 E C 1.939 178.597 176.600 0.096 0.000 0.994 173 E CA 1.312 57.739 56.400 0.045 0.000 0.800 173 E CB -0.514 29.196 29.700 0.016 0.000 0.752 173 E HN 0.073 nan 8.360 nan 0.000 0.447 174 A N 1.358 124.241 122.820 0.105 0.000 1.902 174 A HA -0.223 4.115 4.320 0.030 0.000 0.217 174 A C 2.167 179.857 177.584 0.176 0.000 1.181 174 A CA 1.906 54.041 52.037 0.164 0.000 0.623 174 A CB -0.579 18.497 19.000 0.127 0.000 0.818 174 A HN 0.258 nan 8.150 nan 0.000 0.443 175 R N 0.171 120.756 120.500 0.142 0.000 2.092 175 R HA 0.074 4.432 4.340 0.030 0.000 0.231 175 R C 2.026 178.392 176.300 0.111 0.000 1.119 175 R CA 1.866 58.056 56.100 0.150 0.000 0.970 175 R CB -0.774 29.616 30.300 0.150 0.000 0.864 175 R HN 0.320 nan 8.270 nan 0.000 0.440 176 A N 0.290 123.175 122.820 0.108 0.000 1.933 176 A HA -0.211 4.127 4.320 0.030 0.000 0.218 176 A C 2.247 179.931 177.584 0.167 0.000 1.175 176 A CA 1.723 53.821 52.037 0.101 0.000 0.628 176 A CB -1.028 18.014 19.000 0.070 0.000 0.814 176 A HN 0.699 nan 8.150 nan 0.000 0.444 177 H N -0.521 118.599 119.070 0.084 0.000 2.363 177 H HA -0.044 4.530 4.556 0.030 0.000 0.301 177 H C 2.164 177.625 175.328 0.222 0.000 1.074 177 H CA 1.336 57.468 56.048 0.139 0.000 1.354 177 H CB 0.235 30.054 29.762 0.095 0.000 1.397 177 H HN 0.471 nan 8.280 nan 0.000 0.516 178 S N 1.121 116.791 115.700 -0.049 0.000 2.368 178 S HA -0.150 4.338 4.470 0.030 0.000 0.225 178 S C 2.250 176.771 174.600 -0.132 0.000 1.030 178 S CA 1.099 59.225 58.200 -0.123 0.000 0.999 178 S CB -0.387 62.813 63.200 -0.001 0.000 0.844 178 S HN 0.393 nan 8.310 nan 0.000 0.459 179 L N 0.020 121.196 121.223 -0.078 0.000 2.042 179 L HA -0.142 4.216 4.340 0.030 0.000 0.210 179 L C 2.176 179.020 176.870 -0.045 0.000 1.076 179 L CA 1.641 56.417 54.840 -0.107 0.000 0.749 179 L CB -0.287 41.742 42.059 -0.052 0.000 0.893 179 L HN 0.498 nan 8.230 nan 0.000 0.432 180 W N 0.214 121.437 121.300 -0.130 0.000 2.332 180 W HA -0.293 4.385 4.660 0.030 0.000 0.321 180 W C 2.654 179.048 176.519 -0.208 0.000 1.219 180 W CA 2.096 59.373 57.345 -0.115 0.000 1.277 180 W CB -0.948 28.512 29.460 -0.000 0.000 1.161 180 W HN 0.230 nan 8.180 nan 0.000 0.476 181 C N -0.150 119.024 119.300 -0.210 0.000 2.382 181 C HA -0.291 4.187 4.460 0.030 0.000 0.274 181 C C 3.112 177.758 174.990 -0.573 0.000 1.180 181 C CA 1.835 60.583 59.018 -0.450 0.000 1.799 181 C CB -1.739 25.914 27.740 -0.146 0.000 2.094 181 C HN 0.558 nan 8.230 nan 0.000 0.468 182 S N -0.569 114.898 115.700 -0.390 0.000 2.348 182 S HA -0.149 4.339 4.470 0.030 0.000 0.219 182 S C 1.866 176.233 174.600 -0.389 0.000 1.033 182 S CA 1.556 59.551 58.200 -0.341 0.000 0.974 182 S CB -0.368 62.666 63.200 -0.277 0.000 0.868 182 S HN 0.725 nan 8.310 nan 0.000 0.459 183 E N 0.203 120.180 120.200 -0.373 0.000 2.114 183 E HA -0.224 4.144 4.350 0.030 0.000 0.199 183 E C 2.239 178.532 176.600 -0.513 0.000 1.008 183 E CA 1.496 57.686 56.400 -0.350 0.000 0.810 183 E CB -0.071 29.476 29.700 -0.256 0.000 0.739 183 E HN 0.403 nan 8.360 nan 0.000 0.456 184 Q N -0.047 119.235 119.800 -0.864 0.000 2.123 184 Q HA -0.097 4.261 4.340 0.030 0.000 0.199 184 Q C 2.415 177.717 176.000 -1.163 0.000 0.966 184 Q CA 0.804 55.895 55.803 -1.187 0.000 0.845 184 Q CB -0.134 27.393 28.738 -2.019 0.000 0.907 184 Q HN 0.412 nan 8.270 nan 0.000 0.439 185 L N 0.730 121.347 121.223 -1.010 0.000 2.027 185 L HA -0.181 4.177 4.340 0.030 0.000 0.206 185 L C 2.440 179.154 176.870 -0.260 0.000 1.074 185 L CA 1.585 56.072 54.840 -0.589 0.000 0.745 185 L CB -0.344 41.515 42.059 -0.333 0.000 0.898 185 L HN 0.238 nan 8.230 nan 0.000 0.433 186 S N -1.476 114.075 115.700 -0.248 0.000 2.423 186 S HA -0.221 4.267 4.470 0.030 0.000 0.231 186 S C 1.761 176.287 174.600 -0.123 0.000 1.014 186 S CA 0.711 58.825 58.200 -0.143 0.000 0.965 186 S CB -0.308 62.807 63.200 -0.141 0.000 0.785 186 S HN 0.446 nan 8.310 nan 0.000 0.495 187 Q N -0.650 119.043 119.800 -0.179 0.000 2.369 187 Q HA 0.063 4.421 4.340 0.030 0.000 0.206 187 Q C 1.574 177.538 176.000 -0.060 0.000 0.963 187 Q CA 0.937 56.662 55.803 -0.130 0.000 0.894 187 Q CB -0.161 28.479 28.738 -0.164 0.000 0.965 187 Q HN 0.829 nan 8.270 nan 0.000 0.475 188 Y N -0.420 119.766 120.300 -0.190 0.000 2.343 188 Y HA 0.024 4.592 4.550 0.030 0.000 0.294 188 Y C 1.514 177.392 175.900 -0.037 0.000 1.122 188 Y CA 0.735 58.788 58.100 -0.078 0.000 1.173 188 Y CB 0.287 38.733 38.460 -0.024 0.000 1.077 188 Y HN -0.029 nan 8.280 nan 0.000 0.542 189 L N -0.574 120.731 121.223 0.137 0.000 2.179 189 L HA -0.122 4.236 4.340 0.030 0.000 0.208 189 L C 2.317 179.167 176.870 -0.033 0.000 1.096 189 L CA 0.903 55.784 54.840 0.069 0.000 0.779 189 L CB -0.343 41.777 42.059 0.102 0.000 0.922 189 L HN 0.334 nan 8.230 nan 0.000 0.443 190 M N 0.806 120.379 119.600 -0.046 0.000 2.117 190 M HA -0.078 4.420 4.480 0.030 0.000 0.262 190 M C -0.770 175.491 176.300 -0.065 0.000 1.065 190 M CA 1.999 57.267 55.300 -0.055 0.000 1.114 190 M CB -1.206 31.360 32.600 -0.057 0.000 1.361 190 M HN -0.070 nan 8.290 nan 0.000 0.408 191 P HA -0.134 nan 4.420 nan 0.000 0.214 191 P C 1.753 179.002 177.300 -0.086 0.000 1.163 191 P CA 1.644 64.693 63.100 -0.085 0.000 0.883 191 P CB -0.379 31.257 31.700 -0.107 0.000 0.788 192 V N 0.375 120.223 119.914 -0.110 0.000 2.370 192 V HA -0.262 3.876 4.120 0.030 0.000 0.252 192 V C 2.689 178.747 176.094 -0.061 0.000 1.068 192 V CA 1.781 64.026 62.300 -0.091 0.000 1.061 192 V CB -1.266 30.496 31.823 -0.102 0.000 0.656 192 V HN 0.023 nan 8.190 nan 0.000 0.455 193 I N -0.972 119.565 120.570 -0.055 0.000 2.179 193 I HA -0.195 3.994 4.170 0.030 0.000 0.242 193 I C 2.670 178.761 176.117 -0.044 0.000 1.088 193 I CA 1.416 62.688 61.300 -0.047 0.000 1.357 193 I CB -0.536 37.438 38.000 -0.045 0.000 1.051 193 I HN 0.180 nan 8.210 nan 0.000 0.409 194 K N 0.854 121.227 120.400 -0.044 0.000 2.032 194 K HA -0.200 4.138 4.320 0.030 0.000 0.209 194 K C 1.984 178.562 176.600 -0.036 0.000 1.048 194 K CA 1.481 57.745 56.287 -0.039 0.000 0.927 194 K CB -0.378 32.099 32.500 -0.038 0.000 0.712 194 K HN 0.387 nan 8.250 nan 0.000 0.441 195 E N 0.285 120.460 120.200 -0.041 0.000 2.114 195 E HA -0.230 4.138 4.350 0.030 0.000 0.199 195 E C 2.015 178.596 176.600 -0.031 0.000 1.008 195 E CA 1.419 57.797 56.400 -0.036 0.000 0.810 195 E CB -0.005 29.669 29.700 -0.043 0.000 0.739 195 E HN 0.323 nan 8.360 nan 0.000 0.456 196 R N -0.130 120.351 120.500 -0.033 0.000 2.189 196 R HA 0.051 4.409 4.340 0.030 0.000 0.203 196 R C 2.275 178.558 176.300 -0.029 0.000 1.012 196 R CA 0.286 56.368 56.100 -0.029 0.000 1.015 196 R CB -0.184 30.097 30.300 -0.032 0.000 0.938 196 R HN -0.067 nan 8.270 nan 0.000 0.472 197 R N 1.329 121.810 120.500 -0.031 0.000 2.211 197 R HA -0.118 4.240 4.340 0.030 0.000 0.240 197 R C 1.764 178.050 176.300 -0.023 0.000 1.144 197 R CA 1.306 57.388 56.100 -0.029 0.000 0.992 197 R CB -0.313 29.969 30.300 -0.029 0.000 0.869 197 R HN 0.185 nan 8.270 nan 0.000 0.462 198 V N -0.230 119.671 119.914 -0.022 0.000 3.570 198 V HA 0.211 4.349 4.120 0.030 0.000 0.257 198 V C -1.200 174.885 176.094 -0.016 0.000 1.272 198 V CA 0.615 62.904 62.300 -0.018 0.000 1.079 198 V CB -0.081 31.731 31.823 -0.018 0.000 0.829 198 V HN 0.635 nan 8.190 nan 0.000 0.454 199 N N 0.337 119.027 118.700 -0.016 0.000 2.594 199 N HA 0.489 5.247 4.740 0.030 0.000 0.280 199 N C -3.174 172.327 175.510 -0.014 0.000 1.156 199 N CA -1.358 51.684 53.050 -0.013 0.000 0.831 199 N CB 1.410 39.891 38.487 -0.011 0.000 1.379 199 N HN 0.044 nan 8.380 nan 0.000 0.536 200 P HA 0.514 nan 4.420 nan 0.000 0.275 200 P C 0.335 177.630 177.300 -0.008 0.000 1.270 200 P CA -0.127 62.965 63.100 -0.013 0.000 0.791 200 P CB 0.645 32.338 31.700 -0.013 0.000 1.089 201 G N -1.673 107.125 108.800 -0.003 0.000 2.749 201 G HA2 0.369 4.348 3.960 0.030 0.000 0.300 201 G HA3 0.369 4.348 3.960 0.030 0.000 0.300 201 G C -1.168 173.736 174.900 0.007 0.000 1.352 201 G CA -0.397 44.703 45.100 0.000 0.000 0.789 201 G HN 0.237 nan 8.290 nan 0.000 0.509 202 S N 1.550 117.245 115.700 -0.009 0.000 3.965 202 S HA 0.419 4.907 4.470 0.030 0.000 0.195 202 S C -0.662 173.996 174.600 0.097 0.000 1.449 202 S CA -0.415 57.772 58.200 -0.023 0.000 0.965 202 S CB -0.479 62.597 63.200 -0.207 0.000 1.459 202 S HN 0.667 nan 8.310 nan 0.000 0.476 203 D N -0.046 120.456 120.400 0.171 0.000 2.652 203 D HA 0.211 4.870 4.640 0.030 0.000 0.285 203 D C 0.661 176.971 176.300 0.016 0.000 1.173 203 D CA -0.879 53.260 54.000 0.232 0.000 0.981 203 D CB 0.020 40.890 40.800 0.116 0.000 1.440 203 D HN 0.074 nan 8.370 nan 0.000 0.485 204 L N 0.165 121.187 121.223 -0.336 0.000 2.072 204 L HA 0.204 4.562 4.340 0.030 0.000 0.205 204 L C 1.994 178.616 176.870 -0.415 0.000 1.079 204 L CA 1.343 55.638 54.840 -0.908 0.000 0.752 204 L CB -0.745 40.699 42.059 -1.025 0.000 0.906 204 L HN 0.597 nan 8.230 nan 0.000 0.436 205 I N -1.146 119.292 120.570 -0.220 0.000 2.226 205 I HA -0.294 3.894 4.170 0.030 0.000 0.245 205 I C 2.370 178.422 176.117 -0.109 0.000 1.100 205 I CA 1.293 62.510 61.300 -0.137 0.000 1.374 205 I CB -0.564 37.391 38.000 -0.076 0.000 1.057 205 I HN 0.185 nan 8.210 nan 0.000 0.413 206 S N 0.907 116.557 115.700 -0.083 0.000 2.370 206 S HA -0.152 4.336 4.470 0.030 0.000 0.226 206 S C 2.016 176.581 174.600 -0.059 0.000 1.033 206 S CA 1.448 59.617 58.200 -0.052 0.000 1.011 206 S CB -0.307 62.880 63.200 -0.022 0.000 0.852 206 S HN 0.338 nan 8.310 nan 0.000 0.457 207 I N 0.986 121.503 120.570 -0.088 0.000 2.333 207 I HA -0.064 4.124 4.170 0.030 0.000 0.246 207 I C 1.875 177.939 176.117 -0.089 0.000 1.106 207 I CA 0.805 62.062 61.300 -0.071 0.000 1.411 207 I CB -0.188 37.783 38.000 -0.048 0.000 1.082 207 I HN 0.206 nan 8.210 nan 0.000 0.420 208 L N 0.052 121.192 121.223 -0.138 0.000 2.447 208 L HA -0.231 4.128 4.340 0.030 0.000 0.225 208 L C 1.684 178.511 176.870 -0.072 0.000 1.148 208 L CA 0.679 55.453 54.840 -0.110 0.000 0.808 208 L CB -0.461 41.519 42.059 -0.131 0.000 0.928 208 L HN 0.454 nan 8.230 nan 0.000 0.448 209 C N -0.902 118.360 119.300 -0.063 0.000 2.673 209 C HA 0.153 4.631 4.460 0.030 0.000 0.274 209 C C 1.403 176.373 174.990 -0.034 0.000 1.276 209 C CA -0.101 58.890 59.018 -0.046 0.000 1.701 209 C CB -1.420 26.294 27.740 -0.043 0.000 1.836 209 C HN 0.554 nan 8.230 nan 0.000 0.596 219 S N 2.344 118.030 115.700 -0.022 0.000 2.560 219 S HA 0.058 4.546 4.470 0.030 0.000 0.276 219 S C 0.949 175.533 174.600 -0.027 0.000 1.350 219 S CA 0.617 58.803 58.200 -0.023 0.000 1.024 219 S CB 0.519 63.707 63.200 -0.021 0.000 0.864 219 S HN 0.692 nan 8.310 nan 0.000 0.536 220 D N 2.010 122.394 120.400 -0.028 0.000 2.156 220 D HA -0.137 4.521 4.640 0.030 0.000 0.190 220 D C 1.848 178.129 176.300 -0.033 0.000 0.998 220 D CA 1.865 55.847 54.000 -0.031 0.000 0.842 220 D CB -0.310 40.471 40.800 -0.031 0.000 0.974 220 D HN 0.735 nan 8.370 nan 0.000 0.447 221 K N 0.253 120.635 120.400 -0.031 0.000 2.280 221 K HA -0.109 4.229 4.320 0.030 0.000 0.202 221 K C 1.591 178.174 176.600 -0.029 0.000 1.047 221 K CA 0.832 57.100 56.287 -0.032 0.000 0.942 221 K CB 0.120 32.601 32.500 -0.031 0.000 0.739 221 K HN 0.142 nan 8.250 nan 0.000 0.457 222 D N 0.732 121.116 120.400 -0.027 0.000 2.144 222 D HA -0.101 4.557 4.640 0.030 0.000 0.200 222 D C 1.789 178.071 176.300 -0.030 0.000 0.978 222 D CA 0.967 54.952 54.000 -0.025 0.000 0.833 222 D CB 0.003 40.790 40.800 -0.022 0.000 0.961 222 D HN 0.193 nan 8.370 nan 0.000 0.470 223 I N 0.551 121.100 120.570 -0.035 0.000 2.286 223 I HA -0.236 3.952 4.170 0.030 0.000 0.248 223 I C 2.313 178.406 176.117 -0.041 0.000 1.115 223 I CA 0.375 61.648 61.300 -0.044 0.000 1.392 223 I CB -0.056 37.915 38.000 -0.049 0.000 1.065 223 I HN 0.004 nan 8.210 nan 0.000 0.418 224 L N 1.192 122.393 121.223 -0.037 0.000 2.042 224 L HA -0.180 4.178 4.340 0.030 0.000 0.210 224 L C 2.552 179.405 176.870 -0.029 0.000 1.076 224 L CA 2.161 56.980 54.840 -0.034 0.000 0.749 224 L CB -0.890 41.146 42.059 -0.039 0.000 0.893 224 L HN 0.205 nan 8.230 nan 0.000 0.432 225 A N -0.807 121.997 122.820 -0.027 0.000 1.877 225 A HA -0.173 4.165 4.320 0.030 0.000 0.216 225 A C 2.316 179.893 177.584 -0.012 0.000 1.186 225 A CA 1.928 53.955 52.037 -0.018 0.000 0.620 225 A CB -0.844 18.148 19.000 -0.014 0.000 0.822 225 A HN 0.468 nan 8.150 nan 0.000 0.443 226 L N -0.470 120.741 121.223 -0.021 0.000 1.994 226 L HA -0.202 4.157 4.340 0.030 0.000 0.208 226 L C 2.514 179.367 176.870 -0.027 0.000 1.071 226 L CA 1.494 56.319 54.840 -0.024 0.000 0.745 226 L CB -0.494 41.539 42.059 -0.042 0.000 0.892 226 L HN 0.420 nan 8.230 nan 0.000 0.431 227 I N -0.414 120.132 120.570 -0.039 0.000 2.074 227 I HA -0.434 3.755 4.170 0.030 0.000 0.238 227 I C 2.490 178.606 176.117 -0.002 0.000 1.037 227 I CA 1.753 63.034 61.300 -0.032 0.000 1.301 227 I CB -0.527 37.455 38.000 -0.030 0.000 1.016 227 I HN 0.231 nan 8.210 nan 0.000 0.400 228 L N 0.155 121.381 121.223 0.005 0.000 2.034 228 L HA -0.318 4.040 4.340 0.030 0.000 0.217 228 L C 2.280 179.173 176.870 0.040 0.000 1.077 228 L CA 2.030 56.882 54.840 0.020 0.000 0.769 228 L CB -0.739 41.320 42.059 0.000 0.000 0.890 228 L HN 0.368 nan 8.230 nan 0.000 0.435 229 N N -0.965 117.753 118.700 0.031 0.000 2.084 229 N HA -0.154 4.604 4.740 0.030 0.000 0.190 229 N C 1.691 177.237 175.510 0.059 0.000 1.030 229 N CA 1.072 54.152 53.050 0.050 0.000 0.849 229 N CB -0.119 38.394 38.487 0.043 0.000 1.012 229 N HN 0.010 nan 8.380 nan 0.000 0.423 230 V N 0.682 120.616 119.914 0.033 0.000 2.594 230 V HA -0.137 4.001 4.120 0.030 0.000 0.253 230 V C 2.013 178.132 176.094 0.041 0.000 1.069 230 V CA 0.961 63.276 62.300 0.025 0.000 1.082 230 V CB -0.415 31.396 31.823 -0.021 0.000 0.680 230 V HN 0.326 nan 8.190 nan 0.000 0.469 231 L N -0.387 120.868 121.223 0.054 0.000 2.072 231 L HA -0.043 4.315 4.340 0.030 0.000 0.205 231 L C 2.101 179.058 176.870 0.145 0.000 1.079 231 L CA 1.859 56.744 54.840 0.075 0.000 0.752 231 L CB -0.381 41.731 42.059 0.089 0.000 0.906 231 L HN 0.206 nan 8.230 nan 0.000 0.436 232 L N -0.524 120.811 121.223 0.186 0.000 2.109 232 L HA -0.027 4.331 4.340 0.030 0.000 0.207 232 L C 2.642 179.649 176.870 0.228 0.000 1.086 232 L CA 0.960 55.962 54.840 0.269 0.000 0.760 232 L CB -1.014 41.138 42.059 0.155 0.000 0.910 232 L HN 0.332 nan 8.230 nan 0.000 0.437 233 A N 0.093 123.008 122.820 0.160 0.000 1.930 233 A HA 0.063 4.401 4.320 0.030 0.000 0.215 233 A C 2.395 180.076 177.584 0.162 0.000 1.176 233 A CA 1.309 53.444 52.037 0.163 0.000 0.632 233 A CB -0.452 18.635 19.000 0.144 0.000 0.819 233 A HN 0.344 nan 8.150 nan 0.000 0.445 234 A N -1.288 121.607 122.820 0.124 0.000 2.169 234 A HA 0.186 4.524 4.320 0.030 0.000 0.212 234 A C 1.986 179.630 177.584 0.100 0.000 1.153 234 A CA 1.660 53.776 52.037 0.131 0.000 0.756 234 A CB -0.436 18.620 19.000 0.093 0.000 0.813 234 A HN 0.402 nan 8.150 nan 0.000 0.471 235 T N -1.185 113.400 114.554 0.051 0.000 2.990 235 T HA -0.003 4.365 4.350 0.030 0.000 0.237 235 T C 1.745 176.466 174.700 0.035 0.000 1.009 235 T CA 0.608 62.663 62.100 -0.074 0.000 1.195 235 T CB -0.234 68.367 68.868 -0.445 0.000 0.885 235 T HN 0.297 nan 8.240 nan 0.000 0.424 236 E N 1.162 121.466 120.200 0.174 0.000 2.086 236 E HA -0.155 4.213 4.350 0.030 0.000 0.205 236 E C -0.481 176.225 176.600 0.177 0.000 1.027 236 E CA 1.812 58.348 56.400 0.227 0.000 0.830 236 E CB -1.183 28.669 29.700 0.254 0.000 0.751 236 E HN 0.411 nan 8.360 nan 0.000 0.456 237 P HA 0.014 nan 4.420 nan 0.000 0.221 237 P C 1.219 178.622 177.300 0.171 0.000 1.155 237 P CA 1.476 64.682 63.100 0.177 0.000 0.812 237 P CB 0.030 31.850 31.700 0.199 0.000 0.801 238 A N 2.148 125.070 122.820 0.170 0.000 1.858 238 A HA -0.212 4.126 4.320 0.030 0.000 0.216 238 A C 2.102 179.796 177.584 0.183 0.000 1.190 238 A CA 2.274 54.421 52.037 0.182 0.000 0.617 238 A CB -1.585 17.518 19.000 0.171 0.000 0.827 238 A HN 0.285 nan 8.150 nan 0.000 0.443 239 D N -0.032 120.463 120.400 0.158 0.000 2.149 239 D HA -0.224 4.434 4.640 0.030 0.000 0.198 239 D C 1.711 178.098 176.300 0.146 0.000 0.990 239 D CA 1.869 55.962 54.000 0.153 0.000 0.839 239 D CB -0.505 40.359 40.800 0.106 0.000 0.948 239 D HN 0.504 nan 8.370 nan 0.000 0.460 240 K N -0.216 120.271 120.400 0.144 0.000 2.025 240 K HA -0.045 4.293 4.320 0.030 0.000 0.207 240 K C 2.319 179.009 176.600 0.149 0.000 1.049 240 K CA 1.625 57.997 56.287 0.142 0.000 0.933 240 K CB -0.041 32.544 32.500 0.143 0.000 0.714 240 K HN 0.112 nan 8.250 nan 0.000 0.438 241 T N 1.987 116.630 114.554 0.149 0.000 2.708 241 T HA -0.165 4.203 4.350 0.030 0.000 0.266 241 T C 1.675 176.462 174.700 0.145 0.000 1.037 241 T CA 1.262 63.448 62.100 0.143 0.000 1.146 241 T CB -0.278 68.674 68.868 0.141 0.000 0.865 241 T HN 0.111 nan 8.240 nan 0.000 0.435 242 L N 1.702 123.012 121.223 0.144 0.000 1.997 242 L HA -0.123 4.235 4.340 0.030 0.000 0.216 242 L C 2.591 179.534 176.870 0.122 0.000 1.074 242 L CA 2.261 57.176 54.840 0.124 0.000 0.763 242 L CB -1.172 40.963 42.059 0.126 0.000 0.890 242 L HN 0.239 nan 8.230 nan 0.000 0.434 243 A N -0.571 122.332 122.820 0.138 0.000 1.858 243 A HA -0.184 4.154 4.320 0.030 0.000 0.216 243 A C 2.273 179.970 177.584 0.188 0.000 1.190 243 A CA 2.058 54.182 52.037 0.144 0.000 0.617 243 A CB -1.032 18.052 19.000 0.141 0.000 0.827 243 A HN 0.528 nan 8.150 nan 0.000 0.443 244 L N -1.308 120.042 121.223 0.211 0.000 1.990 244 L HA -0.288 4.070 4.340 0.030 0.000 0.213 244 L C 2.866 179.888 176.870 0.254 0.000 1.072 244 L CA 2.232 57.243 54.840 0.285 0.000 0.755 244 L CB -0.478 41.735 42.059 0.257 0.000 0.889 244 L HN 0.590 nan 8.230 nan 0.000 0.432 245 M N -0.454 119.246 119.600 0.168 0.000 2.065 245 M HA -0.249 4.249 4.480 0.030 0.000 0.259 245 M C 2.312 178.659 176.300 0.079 0.000 1.069 245 M CA 1.871 57.246 55.300 0.125 0.000 1.110 245 M CB -0.048 32.626 32.600 0.122 0.000 1.328 245 M HN 0.116 nan 8.290 nan 0.000 0.405 246 I N -0.072 120.543 120.570 0.075 0.000 2.194 246 I HA -0.316 3.872 4.170 0.030 0.000 0.246 246 I C 2.463 178.591 176.117 0.018 0.000 1.093 246 I CA 1.728 63.050 61.300 0.036 0.000 1.355 246 I CB -1.745 36.271 38.000 0.027 0.000 1.046 246 I HN 0.454 nan 8.210 nan 0.000 0.413 247 Y N 2.061 122.310 120.300 -0.086 0.000 2.114 247 Y HA -0.242 4.326 4.550 0.029 0.000 0.284 247 Y C 2.945 178.622 175.900 -0.371 0.000 1.143 247 Y CA 1.790 59.762 58.100 -0.213 0.000 1.135 247 Y CB -0.753 37.538 38.460 -0.281 0.000 0.980 247 Y HN 0.244 nan 8.280 nan 0.000 0.499 248 H N -0.078 118.653 119.070 -0.564 0.000 2.457 248 H HA -0.102 4.472 4.556 0.030 0.000 0.294 248 H C 2.479 177.474 175.328 -0.556 0.000 1.064 248 H CA 1.546 57.065 56.048 -0.883 0.000 1.330 248 H CB -0.254 28.665 29.762 -1.405 0.000 1.395 248 H HN 0.390 nan 8.280 nan 0.000 0.541 249 L N 0.316 121.447 121.223 -0.153 0.000 2.017 249 L HA -0.197 4.161 4.340 0.030 0.000 0.208 249 L C 2.563 179.389 176.870 -0.074 0.000 1.073 249 L CA 0.970 55.817 54.840 0.012 0.000 0.745 249 L CB -0.375 41.706 42.059 0.037 0.000 0.894 249 L HN 0.195 nan 8.230 nan 0.000 0.432 250 L N -0.494 120.638 121.223 -0.153 0.000 2.141 250 L HA -0.203 4.155 4.340 0.030 0.000 0.209 250 L C 2.098 178.847 176.870 -0.201 0.000 1.094 250 L CA 1.124 55.880 54.840 -0.140 0.000 0.763 250 L CB -0.426 41.574 42.059 -0.098 0.000 0.908 250 L HN 0.345 nan 8.230 nan 0.000 0.437 251 N N 0.235 118.702 118.700 -0.390 0.000 2.459 251 N HA -0.113 4.645 4.740 0.030 0.000 0.181 251 N C 0.040 175.434 175.510 -0.193 0.000 1.046 251 N CA 0.641 53.456 53.050 -0.391 0.000 0.904 251 N CB 0.101 38.146 38.487 -0.736 0.000 0.964 251 N HN 0.314 nan 8.380 nan 0.000 0.444 252 N N -0.007 118.623 118.700 -0.115 0.000 2.844 252 N HA 0.192 4.950 4.740 0.030 0.000 0.268 252 N C -2.241 173.263 175.510 -0.010 0.000 1.574 252 N CA -1.328 51.708 53.050 -0.024 0.000 0.838 252 N CB 1.662 40.188 38.487 0.065 0.000 1.177 252 N HN 0.187 nan 8.380 nan 0.000 0.495 253 P HA -0.163 nan 4.420 nan 0.000 0.221 253 P C 0.746 178.044 177.300 -0.003 0.000 1.145 253 P CA 1.234 64.323 63.100 -0.018 0.000 0.795 253 P CB 0.543 32.230 31.700 -0.021 0.000 0.775 254 E N 0.137 120.338 120.200 0.001 0.000 2.152 254 E HA -0.103 4.265 4.350 0.030 0.000 0.192 254 E C 2.203 178.819 176.600 0.025 0.000 0.983 254 E CA 0.869 57.272 56.400 0.006 0.000 0.818 254 E CB -0.464 29.235 29.700 -0.003 0.000 0.758 254 E HN 0.437 nan 8.360 nan 0.000 0.467 255 Q N -0.347 119.474 119.800 0.036 0.000 2.123 255 Q HA -0.097 4.261 4.340 0.030 0.000 0.199 255 Q C 2.091 178.115 176.000 0.039 0.000 0.966 255 Q CA 1.157 56.992 55.803 0.054 0.000 0.845 255 Q CB -0.131 28.630 28.738 0.039 0.000 0.907 255 Q HN 0.136 nan 8.270 nan 0.000 0.439 256 M N 1.560 121.178 119.600 0.030 0.000 2.115 256 M HA -0.223 4.275 4.480 0.030 0.000 0.258 256 M C 1.341 177.647 176.300 0.010 0.000 1.071 256 M CA 1.776 57.084 55.300 0.014 0.000 1.100 256 M CB -0.561 32.038 32.600 -0.001 0.000 1.292 256 M HN 0.074 nan 8.290 nan 0.000 0.415 257 N N 0.806 119.512 118.700 0.009 0.000 2.184 257 N HA -0.188 4.570 4.740 0.030 0.000 0.190 257 N C 1.299 176.819 175.510 0.016 0.000 1.011 257 N CA 1.711 54.766 53.050 0.007 0.000 0.867 257 N CB -0.795 37.694 38.487 0.004 0.000 0.993 257 N HN 0.514 nan 8.380 nan 0.000 0.433 258 D N 0.462 120.883 120.400 0.035 0.000 2.092 258 D HA -0.082 4.576 4.640 0.030 0.000 0.193 258 D C 2.083 178.405 176.300 0.036 0.000 0.994 258 D CA 0.706 54.742 54.000 0.060 0.000 0.828 258 D CB -0.393 40.494 40.800 0.146 0.000 0.963 258 D HN 0.042 nan 8.370 nan 0.000 0.450 259 V N 0.969 120.892 119.914 0.016 0.000 2.515 259 V HA -0.159 3.979 4.120 0.030 0.000 0.250 259 V C 2.575 178.667 176.094 -0.004 0.000 1.058 259 V CA 0.836 63.135 62.300 -0.001 0.000 1.064 259 V CB -0.351 31.467 31.823 -0.008 0.000 0.675 259 V HN 0.185 nan 8.190 nan 0.000 0.461 260 L N -0.056 121.165 121.223 -0.003 0.000 2.141 260 L HA -0.104 4.254 4.340 0.030 0.000 0.209 260 L C 2.404 179.271 176.870 -0.006 0.000 1.094 260 L CA 1.477 56.311 54.840 -0.009 0.000 0.763 260 L CB -0.403 41.650 42.059 -0.010 0.000 0.908 260 L HN 0.379 nan 8.230 nan 0.000 0.437 261 A N -1.954 120.867 122.820 0.001 0.000 2.220 261 A HA 0.008 4.346 4.320 0.030 0.000 0.211 261 A C 0.162 177.749 177.584 0.004 0.000 1.176 261 A CA 0.301 52.339 52.037 0.002 0.000 0.834 261 A CB 0.113 19.115 19.000 0.004 0.000 0.868 261 A HN 0.316 nan 8.150 nan 0.000 0.488 262 D N -1.230 119.174 120.400 0.007 0.000 2.613 262 D HA 0.281 4.939 4.640 0.030 0.000 0.230 262 D C 0.437 176.739 176.300 0.003 0.000 1.365 262 D CA -0.447 53.558 54.000 0.008 0.000 0.976 262 D CB 0.828 41.639 40.800 0.018 0.000 1.415 262 D HN -0.089 nan 8.370 nan 0.000 0.589 263 R N 1.520 122.018 120.500 -0.003 0.000 2.297 263 R HA 0.044 4.402 4.340 0.030 0.000 0.197 263 R C 1.567 177.863 176.300 -0.007 0.000 0.943 263 R CA 0.495 56.590 56.100 -0.009 0.000 1.038 263 R CB -0.190 30.101 30.300 -0.014 0.000 0.957 263 R HN 0.500 nan 8.270 nan 0.000 0.484 264 S N 0.366 116.065 115.700 -0.001 0.000 2.507 264 S HA -0.017 4.471 4.470 0.030 0.000 0.235 264 S C 1.982 176.585 174.600 0.006 0.000 0.988 264 S CA 0.468 58.670 58.200 0.003 0.000 0.944 264 S CB -0.331 62.874 63.200 0.009 0.000 0.762 264 S HN 0.220 nan 8.310 nan 0.000 0.526 265 L N 1.038 122.260 121.223 -0.002 0.000 2.275 265 L HA -0.043 4.315 4.340 0.030 0.000 0.215 265 L C 2.451 179.312 176.870 -0.015 0.000 1.119 265 L CA 0.504 55.331 54.840 -0.021 0.000 0.790 265 L CB -0.685 41.349 42.059 -0.041 0.000 0.919 265 L HN 0.237 nan 8.230 nan 0.000 0.443 266 V N 0.507 120.420 119.914 -0.002 0.000 2.278 266 V HA -0.250 3.888 4.120 0.030 0.000 0.251 266 V C -0.079 176.047 176.094 0.053 0.000 1.062 266 V CA 2.289 64.597 62.300 0.013 0.000 1.038 266 V CB -1.657 30.166 31.823 0.001 0.000 0.646 266 V HN 0.365 nan 8.190 nan 0.000 0.447 267 P HA -0.158 nan 4.420 nan 0.000 0.214 267 P C 1.729 179.182 177.300 0.255 0.000 1.163 267 P CA 1.554 64.771 63.100 0.195 0.000 0.883 267 P CB -0.189 31.613 31.700 0.171 0.000 0.788 268 R N -0.476 120.094 120.500 0.118 0.000 2.105 268 R HA -0.104 4.254 4.340 0.030 0.000 0.239 268 R C 2.251 178.531 176.300 -0.034 0.000 1.135 268 R CA 1.658 57.770 56.100 0.020 0.000 0.967 268 R CB -1.160 29.090 30.300 -0.083 0.000 0.861 268 R HN 0.176 nan 8.270 nan 0.000 0.442 269 A N 1.202 124.011 122.820 -0.019 0.000 1.897 269 A HA -0.088 4.250 4.320 0.030 0.000 0.215 269 A C 2.163 179.802 177.584 0.092 0.000 1.181 269 A CA 0.952 52.988 52.037 -0.002 0.000 0.620 269 A CB -0.339 18.669 19.000 0.013 0.000 0.821 269 A HN 0.147 nan 8.150 nan 0.000 0.443 270 I N -0.204 120.449 120.570 0.137 0.000 2.142 270 I HA -0.285 3.904 4.170 0.030 0.000 0.240 270 I C 3.005 179.212 176.117 0.150 0.000 1.078 270 I CA 1.140 62.554 61.300 0.190 0.000 1.343 270 I CB -0.335 37.838 38.000 0.289 0.000 1.046 270 I HN 0.353 nan 8.210 nan 0.000 0.405 271 A N 0.411 123.321 122.820 0.150 0.000 1.908 271 A HA -0.280 4.058 4.320 0.030 0.000 0.218 271 A C 2.205 179.693 177.584 -0.160 0.000 1.181 271 A CA 2.222 54.223 52.037 -0.061 0.000 0.627 271 A CB -0.589 18.358 19.000 -0.088 0.000 0.818 271 A HN 0.476 nan 8.150 nan 0.000 0.445 272 E N -0.393 119.742 120.200 -0.108 0.000 2.208 272 E HA -0.078 4.290 4.350 0.030 0.000 0.193 272 E C 1.792 178.402 176.600 0.015 0.000 0.988 272 E CA 1.683 57.983 56.400 -0.167 0.000 0.828 272 E CB -0.535 28.947 29.700 -0.364 0.000 0.763 272 E HN 0.484 nan 8.360 nan 0.000 0.478 273 T N 0.900 115.542 114.554 0.147 0.000 2.788 273 T HA -0.073 4.295 4.350 0.030 0.000 0.268 273 T C 1.718 176.416 174.700 -0.003 0.000 1.044 273 T CA 1.160 63.352 62.100 0.154 0.000 1.139 273 T CB -0.170 68.785 68.868 0.145 0.000 0.867 273 T HN 0.142 nan 8.240 nan 0.000 0.454 274 L N 0.415 121.554 121.223 -0.140 0.000 2.027 274 L HA -0.050 4.309 4.340 0.030 0.000 0.206 274 L C 2.926 179.600 176.870 -0.328 0.000 1.074 274 L CA 1.328 55.982 54.840 -0.310 0.000 0.745 274 L CB -0.452 41.240 42.059 -0.612 0.000 0.898 274 L HN 0.156 nan 8.230 nan 0.000 0.433 275 R N -0.942 119.341 120.500 -0.361 0.000 2.066 275 R HA -0.227 4.131 4.340 0.030 0.000 0.232 275 R C 2.488 178.722 176.300 -0.110 0.000 1.131 275 R CA 1.609 57.565 56.100 -0.241 0.000 0.955 275 R CB -0.401 29.691 30.300 -0.346 0.000 0.851 275 R HN 0.176 nan 8.270 nan 0.000 0.432 276 Y N 0.829 120.996 120.300 -0.221 0.000 2.114 276 Y HA -0.114 4.455 4.550 0.031 0.000 0.284 276 Y C 0.579 176.337 175.900 -0.237 0.000 1.143 276 Y CA 1.580 59.538 58.100 -0.236 0.000 1.135 276 Y CB 0.382 38.697 38.460 -0.241 0.000 0.980 276 Y HN -0.142 nan 8.280 nan 0.000 0.499 277 K N 0.773 121.113 120.400 -0.100 0.000 3.146 277 K HA 0.266 4.604 4.320 0.030 0.000 0.168 277 K C -2.925 173.719 176.600 0.074 0.000 1.075 277 K CA -1.885 54.380 56.287 -0.036 0.000 0.843 277 K CB 0.937 33.424 32.500 -0.022 0.000 1.002 277 K HN 0.083 nan 8.250 nan 0.000 0.597 278 P HA 0.022 nan 4.420 nan 0.000 0.264 278 P C -2.133 175.218 177.300 0.085 0.000 1.193 278 P CA -0.775 62.340 63.100 0.025 0.000 0.763 278 P CB 0.522 32.231 31.700 0.016 0.000 0.810 279 P HA -0.095 nan 4.420 nan 0.000 0.214 279 P C 0.126 177.508 177.300 0.138 0.000 1.162 279 P CA 0.975 64.147 63.100 0.119 0.000 0.874 279 P CB -0.035 31.735 31.700 0.116 0.000 0.784 280 V N 2.404 122.395 119.914 0.128 0.000 2.439 280 V HA 0.046 4.184 4.120 0.030 0.000 0.271 280 V C 1.503 177.654 176.094 0.095 0.000 1.040 280 V CA 0.405 62.792 62.300 0.145 0.000 1.002 280 V CB 0.539 32.456 31.823 0.155 0.000 1.000 280 V HN 0.105 nan 8.190 nan 0.000 0.477 281 Q N 3.779 123.622 119.800 0.073 0.000 2.391 281 Q HA 0.340 4.698 4.340 0.030 0.000 0.211 281 Q C -0.122 175.883 176.000 0.008 0.000 0.908 281 Q CA 0.629 56.469 55.803 0.062 0.000 0.920 281 Q CB 0.890 29.688 28.738 0.099 0.000 1.056 281 Q HN 0.659 nan 8.270 nan 0.000 0.523 282 L N 0.807 121.938 121.223 -0.153 0.000 2.408 282 L HA 0.568 4.926 4.340 0.030 0.000 0.268 282 L C -0.629 176.126 176.870 -0.192 0.000 0.986 282 L CA -0.646 54.085 54.840 -0.182 0.000 0.820 282 L CB 2.260 44.137 42.059 -0.304 0.000 1.303 282 L HN -0.121 nan 8.230 nan 0.000 0.411 283 I N 3.890 124.434 120.570 -0.044 0.000 2.411 283 I HA 0.343 4.531 4.170 0.030 0.000 0.284 283 I C -2.173 173.917 176.117 -0.046 0.000 1.012 283 I CA -1.870 59.427 61.300 -0.005 0.000 1.119 283 I CB 1.933 39.943 38.000 0.017 0.000 1.261 283 I HN 0.306 nan 8.210 nan 0.000 0.448 284 P HA 0.227 nan 4.420 nan 0.000 0.272 284 P C -0.827 176.344 177.300 -0.214 0.000 1.230 284 P CA -0.367 62.567 63.100 -0.278 0.000 0.788 284 P CB 0.893 32.486 31.700 -0.178 0.000 0.949 285 R N 1.011 121.346 120.500 -0.274 0.000 2.522 285 R HA 0.287 4.645 4.340 0.030 0.000 0.283 285 R C -0.211 176.023 176.300 -0.110 0.000 1.074 285 R CA -0.786 55.229 56.100 -0.140 0.000 0.925 285 R CB 1.690 31.938 30.300 -0.086 0.000 1.205 285 R HN 0.574 nan 8.270 nan 0.000 0.436 286 Q N 1.727 121.494 119.800 -0.056 0.000 2.306 286 Q HA 0.400 4.758 4.340 0.030 0.000 0.241 286 Q C -0.869 175.157 176.000 0.043 0.000 0.948 286 Q CA -0.482 55.307 55.803 -0.024 0.000 0.886 286 Q CB 0.905 29.628 28.738 -0.024 0.000 1.227 286 Q HN 0.365 nan 8.270 nan 0.000 0.457 287 L N 2.419 123.667 121.223 0.041 0.000 2.282 287 L HA 0.241 4.599 4.340 0.030 0.000 0.288 287 L C 0.784 177.628 176.870 -0.042 0.000 1.033 287 L CA 0.333 55.189 54.840 0.027 0.000 0.807 287 L CB 1.665 43.758 42.059 0.057 0.000 1.209 287 L HN 0.906 nan 8.230 nan 0.000 0.423 288 S N 2.144 117.780 115.700 -0.106 0.000 2.561 288 S HA 0.065 4.553 4.470 0.030 0.000 0.225 288 S C 0.372 174.917 174.600 -0.091 0.000 0.977 288 S CA 0.250 58.393 58.200 -0.094 0.000 0.926 288 S CB -0.191 62.941 63.200 -0.114 0.000 0.769 288 S HN 0.726 nan 8.310 nan 0.000 0.533 289 Q N -0.939 118.798 119.800 -0.105 0.000 2.832 289 Q HA 0.473 4.831 4.340 0.030 0.000 0.329 289 Q C -2.191 173.768 176.000 -0.068 0.000 0.816 289 Q CA -1.155 54.596 55.803 -0.086 0.000 0.804 289 Q CB -0.154 28.519 28.738 -0.108 0.000 1.376 289 Q HN -0.023 nan 8.270 nan 0.000 0.503 290 D N 0.992 121.359 120.400 -0.055 0.000 2.348 290 D HA 0.559 5.217 4.640 0.030 0.000 0.253 290 D C -0.990 175.276 176.300 -0.055 0.000 1.161 290 D CA 0.798 54.771 54.000 -0.045 0.000 0.876 290 D CB 1.258 42.037 40.800 -0.035 0.000 1.160 290 D HN 0.467 nan 8.370 nan 0.000 0.459 291 T N 0.340 114.869 114.554 -0.041 0.000 2.830 291 T HA 0.447 4.815 4.350 0.030 0.000 0.322 291 T C -1.413 173.293 174.700 0.011 0.000 1.501 291 T CA -0.623 61.465 62.100 -0.020 0.000 1.036 291 T CB 1.742 70.576 68.868 -0.055 0.000 1.379 291 T HN 0.101 nan 8.240 nan 0.000 0.493 292 V N 1.873 121.804 119.914 0.029 0.000 2.588 292 V HA 0.871 5.009 4.120 0.030 0.000 0.304 292 V C -1.589 174.527 176.094 0.037 0.000 1.042 292 V CA -0.393 61.912 62.300 0.008 0.000 0.877 292 V CB 1.616 33.424 31.823 -0.025 0.000 0.996 292 V HN 0.756 nan 8.190 nan 0.000 0.425 293 V N 6.945 126.872 119.914 0.021 0.000 2.577 293 V HA 0.899 5.037 4.120 0.030 0.000 0.294 293 V C 0.448 176.532 176.094 -0.016 0.000 1.052 293 V CA 0.478 62.776 62.300 -0.003 0.000 0.891 293 V CB 0.877 32.727 31.823 0.045 0.000 1.017 293 V HN 1.708 nan 8.190 nan 0.000 0.436 294 G N 4.174 112.962 108.800 -0.021 0.000 2.587 294 G HA2 0.124 4.102 3.960 0.030 0.000 0.212 294 G HA3 0.124 4.102 3.960 0.030 0.000 0.212 294 G C 0.800 175.699 174.900 -0.002 0.000 1.327 294 G CA 0.051 45.152 45.100 0.003 0.000 0.898 294 G HN 1.374 nan 8.290 nan 0.000 0.551 295 G N -0.186 108.625 108.800 0.017 0.000 2.552 295 G HA2 0.135 4.113 3.960 0.030 0.000 0.216 295 G HA3 0.135 4.113 3.960 0.030 0.000 0.216 295 G C 1.195 176.092 174.900 -0.005 0.000 1.240 295 G CA 1.564 46.672 45.100 0.014 0.000 0.796 295 G HN 0.817 nan 8.290 nan 0.000 0.568 296 M N 1.040 120.632 119.600 -0.013 0.000 2.242 296 M HA 0.241 4.739 4.480 0.030 0.000 0.344 296 M C -0.361 175.878 176.300 -0.101 0.000 1.140 296 M CA 0.187 55.459 55.300 -0.047 0.000 1.160 296 M CB 1.266 33.847 32.600 -0.031 0.000 1.491 296 M HN 0.152 nan 8.290 nan 0.000 0.459 297 E N 3.101 123.245 120.200 -0.092 0.000 2.130 297 E HA 0.362 4.730 4.350 0.030 0.000 0.284 297 E C -1.021 175.489 176.600 -0.149 0.000 1.018 297 E CA -0.212 56.130 56.400 -0.097 0.000 0.817 297 E CB 0.726 30.391 29.700 -0.058 0.000 1.078 297 E HN 0.450 nan 8.360 nan 0.000 0.396 298 I N 2.250 122.708 120.570 -0.186 0.000 2.577 298 I HA 0.328 4.516 4.170 0.030 0.000 0.305 298 I C 0.461 176.525 176.117 -0.089 0.000 0.986 298 I CA -0.831 60.330 61.300 -0.231 0.000 1.189 298 I CB 1.072 38.862 38.000 -0.350 0.000 1.355 298 I HN 0.230 nan 8.210 nan 0.000 0.476 299 K N 2.407 122.786 120.400 -0.036 0.000 2.245 299 K HA 0.409 4.747 4.320 0.030 0.000 0.234 299 K C -0.531 176.075 176.600 0.009 0.000 1.021 299 K CA -1.071 55.212 56.287 -0.006 0.000 0.898 299 K CB 1.465 33.971 32.500 0.010 0.000 1.163 299 K HN 0.400 nan 8.250 nan 0.000 0.459 300 K N 1.206 121.607 120.400 0.002 0.000 2.401 300 K HA -0.101 4.237 4.320 0.030 0.000 0.278 300 K C -0.522 176.086 176.600 0.013 0.000 1.018 300 K CA 0.667 56.953 56.287 -0.002 0.000 0.981 300 K CB 0.288 32.781 32.500 -0.012 0.000 0.933 300 K HN 0.560 nan 8.250 nan 0.000 0.477 301 D N 0.625 121.031 120.400 0.009 0.000 2.792 301 D HA -0.166 4.492 4.640 0.030 0.000 0.192 301 D C -0.294 176.024 176.300 0.031 0.000 1.007 301 D CA 1.723 55.732 54.000 0.016 0.000 1.020 301 D CB -1.241 39.569 40.800 0.016 0.000 1.089 301 D HN 0.824 nan 8.370 nan 0.000 0.438 302 T N -0.563 114.022 114.554 0.051 0.000 2.918 302 T HA 0.537 4.905 4.350 0.030 0.000 0.302 302 T C 0.775 175.501 174.700 0.043 0.000 1.045 302 T CA -0.417 61.732 62.100 0.081 0.000 1.114 302 T CB 1.474 70.436 68.868 0.157 0.000 0.965 302 T HN 0.182 nan 8.240 nan 0.000 0.540 303 I N 2.157 122.730 120.570 0.006 0.000 2.525 303 I HA 0.541 4.729 4.170 0.030 0.000 0.301 303 I C 0.201 176.191 176.117 -0.212 0.000 0.992 303 I CA -1.343 59.879 61.300 -0.130 0.000 1.162 303 I CB 2.034 39.901 38.000 -0.221 0.000 1.332 303 I HN 0.693 nan 8.210 nan 0.000 0.458 304 V N 1.424 121.137 119.914 -0.335 0.000 3.019 304 V HA 0.612 4.750 4.120 0.030 0.000 0.317 304 V C -1.133 174.520 176.094 -0.736 0.000 1.094 304 V CA -0.790 61.300 62.300 -0.349 0.000 1.000 304 V CB 1.995 33.727 31.823 -0.151 0.000 1.060 304 V HN 0.458 nan 8.190 nan 0.000 0.443 305 F N 0.115 119.799 119.950 -0.443 0.000 2.499 305 F HA 0.563 5.107 4.527 0.028 0.000 0.333 305 F C 0.214 175.833 175.800 -0.301 0.000 1.138 305 F CA -0.548 57.142 58.000 -0.515 0.000 0.945 305 F CB 1.418 39.782 39.000 -1.060 0.000 1.181 305 F HN 0.563 nan 8.300 nan 0.000 0.435 306 C N 4.927 124.207 119.300 -0.033 0.000 2.555 306 C HA 0.294 4.772 4.460 0.030 0.000 0.385 306 C C 0.686 175.727 174.990 0.084 0.000 1.296 306 C CA -0.768 58.255 59.018 0.009 0.000 1.757 306 C CB -0.898 26.823 27.740 -0.032 0.000 2.445 306 C HN 0.651 nan 8.230 nan 0.000 0.571 307 M N 5.418 125.113 119.600 0.159 0.000 2.383 307 M HA 0.135 4.633 4.480 0.030 0.000 0.337 307 M C 0.873 177.281 176.300 0.180 0.000 1.422 307 M CA -0.068 55.370 55.300 0.230 0.000 1.333 307 M CB 0.252 33.059 32.600 0.345 0.000 1.488 307 M HN 0.614 nan 8.290 nan 0.000 0.454 308 I N 1.845 122.492 120.570 0.128 0.000 2.353 308 I HA -0.081 4.107 4.170 0.030 0.000 0.248 308 I C 2.301 178.440 176.117 0.037 0.000 1.119 308 I CA 1.230 62.584 61.300 0.090 0.000 1.417 308 I CB -1.784 36.261 38.000 0.075 0.000 1.078 308 I HN 0.707 nan 8.210 nan 0.000 0.421 309 G N 1.385 110.176 108.800 -0.016 0.000 2.514 309 G HA2 -0.280 3.698 3.960 0.030 0.000 0.217 309 G HA3 -0.280 3.698 3.960 0.030 0.000 0.217 309 G C 1.906 176.405 174.900 -0.668 0.000 1.198 309 G CA 1.570 46.452 45.100 -0.364 0.000 0.780 309 G HN 0.482 nan 8.290 nan 0.000 0.565 310 A N 1.321 123.849 122.820 -0.486 0.000 1.869 310 A HA 0.052 4.390 4.320 0.030 0.000 0.218 310 A C 2.894 180.497 177.584 0.032 0.000 1.203 310 A CA 3.132 55.136 52.037 -0.055 0.000 0.638 310 A CB -1.165 18.091 19.000 0.426 0.000 0.831 310 A HN 1.098 nan 8.150 nan 0.000 0.450 311 A N -0.304 122.589 122.820 0.122 0.000 1.908 311 A HA -0.218 4.120 4.320 0.030 0.000 0.218 311 A C 1.804 179.578 177.584 0.315 0.000 1.181 311 A CA 2.047 54.244 52.037 0.266 0.000 0.627 311 A CB -0.654 18.501 19.000 0.258 0.000 0.818 311 A HN 0.558 nan 8.150 nan 0.000 0.445 312 N N -0.789 118.021 118.700 0.184 0.000 2.467 312 N HA 0.004 4.762 4.740 0.030 0.000 0.184 312 N C 1.096 176.629 175.510 0.038 0.000 1.106 312 N CA 0.398 53.542 53.050 0.157 0.000 0.892 312 N CB 0.013 38.537 38.487 0.061 0.000 0.969 312 N HN 0.316 nan 8.380 nan 0.000 0.454 313 R N 0.140 120.627 120.500 -0.023 0.000 2.432 313 R HA 0.127 4.485 4.340 0.030 0.000 0.260 313 R C -0.326 176.000 176.300 0.044 0.000 0.935 313 R CA -0.175 55.908 56.100 -0.027 0.000 1.080 313 R CB -0.040 30.182 30.300 -0.131 0.000 1.155 313 R HN 0.121 nan 8.270 nan 0.000 0.531 314 D N 2.061 122.501 120.400 0.068 0.000 2.371 314 D HA 0.066 4.724 4.640 0.030 0.000 0.256 314 D C -1.628 174.676 176.300 0.008 0.000 1.193 314 D CA -2.016 52.012 54.000 0.047 0.000 0.881 314 D CB 1.790 42.618 40.800 0.047 0.000 1.143 314 D HN -0.100 nan 8.370 nan 0.000 0.473 315 P HA -0.094 nan 4.420 nan 0.000 0.223 315 P C 0.723 177.998 177.300 -0.042 0.000 1.144 315 P CA 0.913 64.019 63.100 0.010 0.000 0.783 315 P CB 0.344 32.058 31.700 0.023 0.000 0.771 316 E N -1.067 119.082 120.200 -0.085 0.000 2.285 316 E HA -0.010 4.358 4.350 0.030 0.000 0.194 316 E C 1.863 178.299 176.600 -0.273 0.000 0.997 316 E CA 0.809 57.133 56.400 -0.127 0.000 0.845 316 E CB -0.140 29.504 29.700 -0.093 0.000 0.782 316 E HN 0.202 nan 8.360 nan 0.000 0.491 317 A N 0.176 122.709 122.820 -0.478 0.000 1.942 317 A HA 0.183 4.521 4.320 0.030 0.000 0.209 317 A C 0.430 177.511 177.584 -0.839 0.000 1.214 317 A CA 0.302 51.816 52.037 -0.872 0.000 0.686 317 A CB 0.344 18.338 19.000 -1.678 0.000 0.871 317 A HN 0.082 nan 8.150 nan 0.000 0.460 318 F N 0.585 120.399 119.950 -0.228 0.000 2.529 318 F HA 0.366 4.910 4.527 0.029 0.000 0.320 318 F C 0.205 175.957 175.800 -0.080 0.000 1.118 318 F CA -0.791 57.131 58.000 -0.130 0.000 0.915 318 F CB 1.493 40.428 39.000 -0.108 0.000 1.161 318 F HN 0.051 nan 8.300 nan 0.000 0.445 319 E N 2.556 122.833 120.200 0.129 0.000 2.413 319 E HA -0.014 4.354 4.350 0.030 0.000 0.263 319 E C -0.254 176.391 176.600 0.075 0.000 1.015 319 E CA 0.235 56.678 56.400 0.073 0.000 0.916 319 E CB 0.450 30.179 29.700 0.048 0.000 0.947 319 E HN 0.642 nan 8.360 nan 0.000 0.440 320 Q N 1.200 121.030 119.800 0.049 0.000 2.417 320 Q HA -0.194 4.165 4.340 0.030 0.000 0.350 320 Q C -1.701 174.333 176.000 0.056 0.000 1.364 320 Q CA 0.026 55.854 55.803 0.041 0.000 1.024 320 Q CB -0.639 28.112 28.738 0.020 0.000 1.235 320 Q HN 0.498 nan 8.270 nan 0.000 0.388 321 P HA -0.174 nan 4.420 nan 0.000 0.216 321 P C 0.350 177.716 177.300 0.109 0.000 1.150 321 P CA 1.173 64.325 63.100 0.085 0.000 0.837 321 P CB 0.168 31.923 31.700 0.091 0.000 0.786 322 D N -0.110 120.359 120.400 0.115 0.000 2.344 322 D HA 0.105 4.763 4.640 0.030 0.000 0.242 322 D C 0.009 176.472 176.300 0.272 0.000 1.159 322 D CA 0.213 54.318 54.000 0.175 0.000 0.859 322 D CB 0.157 41.012 40.800 0.090 0.000 0.925 322 D HN 0.069 nan 8.370 nan 0.000 0.510 323 V N 1.599 121.618 119.914 0.175 0.000 2.409 323 V HA 0.208 4.346 4.120 0.030 0.000 0.291 323 V C -0.235 175.726 176.094 -0.222 0.000 1.020 323 V CA -1.062 61.249 62.300 0.019 0.000 0.848 323 V CB 1.657 33.470 31.823 -0.015 0.000 0.990 323 V HN -0.033 nan 8.190 nan 0.000 0.430 324 F N 5.895 125.422 119.950 -0.705 0.000 2.472 324 F HA 0.535 5.080 4.527 0.029 0.000 0.364 324 F C 0.222 175.770 175.800 -0.419 0.000 1.090 324 F CA 0.246 57.706 58.000 -0.900 0.000 1.188 324 F CB 0.354 38.676 39.000 -1.129 0.000 1.105 324 F HN 0.571 nan 8.300 nan 0.000 0.536 325 N N 6.885 125.083 118.700 -0.837 0.000 2.572 325 N HA 0.144 4.902 4.740 0.030 0.000 0.287 325 N C 0.287 175.387 175.510 -0.684 0.000 1.136 325 N CA -0.560 52.151 53.050 -0.565 0.000 0.900 325 N CB 0.922 39.247 38.487 -0.269 0.000 1.484 325 N HN 0.684 nan 8.380 nan 0.000 0.526 326 I N -0.283 119.858 120.570 -0.714 0.000 3.111 326 I HA 0.124 4.312 4.170 0.030 0.000 0.272 326 I C 0.186 176.007 176.117 -0.493 0.000 1.268 326 I CA 0.698 61.616 61.300 -0.636 0.000 1.467 326 I CB -0.063 37.573 38.000 -0.607 0.000 1.087 326 I HN 0.352 nan 8.210 nan 0.000 0.467 327 H N 3.123 122.060 119.070 -0.222 0.000 2.507 327 H HA 0.257 4.831 4.556 0.030 0.000 0.294 327 H C 0.128 175.391 175.328 -0.108 0.000 1.064 327 H CA -0.381 55.588 56.048 -0.132 0.000 1.138 327 H CB 0.013 29.710 29.762 -0.109 0.000 1.515 327 H HN 0.513 nan 8.280 nan 0.000 0.547 328 R N 0.978 121.442 120.500 -0.060 0.000 2.491 328 R HA 0.085 4.444 4.340 0.030 0.000 0.283 328 R C 0.391 176.699 176.300 0.012 0.000 1.072 328 R CA -0.110 55.971 56.100 -0.032 0.000 1.048 328 R CB 1.018 31.275 30.300 -0.071 0.000 0.983 328 R HN 0.158 nan 8.270 nan 0.000 0.450 329 E N 1.272 121.491 120.200 0.032 0.000 2.418 329 E HA -0.128 4.240 4.350 0.030 0.000 0.197 329 E C -0.003 176.632 176.600 0.059 0.000 1.026 329 E CA 1.028 57.452 56.400 0.040 0.000 0.862 329 E CB 0.193 29.911 29.700 0.029 0.000 0.799 329 E HN 0.742 nan 8.360 nan 0.000 0.518 330 D N -0.246 120.213 120.400 0.098 0.000 2.402 330 D HA -0.034 4.624 4.640 0.030 0.000 0.216 330 D C 1.556 178.032 176.300 0.293 0.000 1.128 330 D CA -0.217 53.872 54.000 0.148 0.000 0.833 330 D CB -0.048 40.834 40.800 0.136 0.000 0.971 330 D HN 0.033 nan 8.370 nan 0.000 0.503 331 L N 1.538 122.881 121.223 0.199 0.000 2.056 331 L HA 0.190 4.548 4.340 0.030 0.000 0.207 331 L C 1.511 178.488 176.870 0.178 0.000 1.078 331 L CA 1.975 56.928 54.840 0.187 0.000 0.749 331 L CB -0.693 41.380 42.059 0.024 0.000 0.901 331 L HN 0.394 nan 8.230 nan 0.000 0.433 332 G N -0.958 107.908 108.800 0.110 0.000 2.341 332 G HA2 -0.276 3.702 3.960 0.030 0.000 0.278 332 G HA3 -0.276 3.702 3.960 0.030 0.000 0.278 332 G C 0.904 175.841 174.900 0.061 0.000 1.111 332 G CA 0.439 45.587 45.100 0.079 0.000 0.982 332 G HN 0.654 nan 8.290 nan 0.000 0.502 333 I N -1.879 118.729 120.570 0.064 0.000 2.236 333 I HA -0.128 4.060 4.170 0.030 0.000 0.249 333 I C 2.273 178.466 176.117 0.126 0.000 1.102 333 I CA 2.178 63.528 61.300 0.083 0.000 1.365 333 I CB -0.307 37.751 38.000 0.097 0.000 1.051 333 I HN 0.252 nan 8.210 nan 0.000 0.420 334 K N 0.460 120.922 120.400 0.102 0.000 2.442 334 K HA -0.070 4.268 4.320 0.030 0.000 0.198 334 K C 1.957 178.621 176.600 0.107 0.000 1.042 334 K CA 1.125 57.477 56.287 0.108 0.000 0.958 334 K CB 0.051 32.596 32.500 0.075 0.000 0.766 334 K HN 0.438 nan 8.250 nan 0.000 0.474 335 S N -1.431 114.316 115.700 0.079 0.000 2.632 335 S HA 0.226 4.714 4.470 0.030 0.000 0.237 335 S C 1.421 176.025 174.600 0.006 0.000 1.037 335 S CA 0.264 58.496 58.200 0.054 0.000 1.009 335 S CB 0.422 63.643 63.200 0.035 0.000 0.974 335 S HN 0.309 nan 8.310 nan 0.000 0.544 336 A N 0.638 123.426 122.820 -0.055 0.000 2.024 336 A HA 0.120 4.458 4.320 0.030 0.000 0.220 336 A C 0.779 178.158 177.584 -0.342 0.000 1.164 336 A CA 1.134 53.009 52.037 -0.270 0.000 0.643 336 A CB -0.613 18.148 19.000 -0.399 0.000 0.806 336 A HN 0.622 nan 8.150 nan 0.000 0.451 337 F N 0.106 120.171 119.950 0.191 0.000 2.908 337 F HA 0.304 4.850 4.527 0.031 0.000 0.328 337 F C 0.779 176.550 175.800 -0.048 0.000 1.211 337 F CA 0.133 58.190 58.000 0.096 0.000 1.291 337 F CB 0.330 39.372 39.000 0.070 0.000 0.962 337 F HN 0.169 nan 8.300 nan 0.000 0.505 338 S N -1.721 114.030 115.700 0.086 0.000 2.704 338 S HA 0.621 5.109 4.470 0.030 0.000 0.296 338 S C 1.140 175.759 174.600 0.032 0.000 1.138 338 S CA -0.303 57.924 58.200 0.044 0.000 0.875 338 S CB 1.149 64.384 63.200 0.059 0.000 1.151 338 S HN 0.148 nan 8.310 nan 0.000 0.500 339 G N -0.139 108.678 108.800 0.028 0.000 2.501 339 G HA2 0.270 4.248 3.960 0.030 0.000 0.220 339 G HA3 0.270 4.248 3.960 0.030 0.000 0.220 339 G C 0.619 175.546 174.900 0.045 0.000 1.114 339 G CA 0.578 45.701 45.100 0.039 0.000 0.757 339 G HN 1.444 nan 8.290 nan 0.000 0.559 340 A N -0.394 122.449 122.820 0.037 0.000 3.297 340 A HA 0.815 5.154 4.320 0.030 0.000 0.304 340 A C 0.422 178.022 177.584 0.026 0.000 0.963 340 A CA 0.319 52.378 52.037 0.036 0.000 0.935 340 A CB 0.137 19.157 19.000 0.033 0.000 1.093 340 A HN 0.651 nan 8.150 nan 0.000 0.480 341 A N 0.333 123.155 122.820 0.004 0.000 2.264 341 A HA 0.671 5.009 4.320 0.030 0.000 0.304 341 A C 1.251 178.818 177.584 -0.029 0.000 1.100 341 A CA -0.582 51.413 52.037 -0.070 0.000 0.839 341 A CB 0.514 19.370 19.000 -0.239 0.000 1.121 341 A HN 0.512 nan 8.150 nan 0.000 0.496 342 R N 0.025 120.521 120.500 -0.007 0.000 2.061 342 R HA -0.059 4.300 4.340 0.030 0.000 0.230 342 R C 0.614 177.125 176.300 0.350 0.000 1.140 342 R CA 1.726 57.922 56.100 0.160 0.000 0.940 342 R CB -1.082 29.349 30.300 0.217 0.000 0.839 342 R HN 0.982 nan 8.270 nan 0.000 0.429 343 H N -0.952 118.375 119.070 0.428 0.000 2.660 343 H HA 0.192 4.766 4.556 0.030 0.000 0.374 343 H C 0.612 176.084 175.328 0.240 0.000 1.291 343 H CA -0.114 56.137 56.048 0.338 0.000 1.437 343 H CB 0.388 30.189 29.762 0.066 0.000 1.509 343 H HN 0.015 nan 8.280 nan 0.000 0.614 344 L N 0.701 122.180 121.223 0.428 0.000 3.267 344 L HA 0.419 4.777 4.340 0.030 0.000 0.289 344 L C 1.678 178.683 176.870 0.224 0.000 1.260 344 L CA 0.183 55.186 54.840 0.272 0.000 1.034 344 L CB 0.317 42.481 42.059 0.175 0.000 1.413 344 L HN 0.844 nan 8.230 nan 0.000 0.594 345 A N -0.044 122.896 122.820 0.201 0.000 2.172 345 A HA -0.020 4.319 4.320 0.030 0.000 0.216 345 A C 1.520 179.055 177.584 -0.081 0.000 1.154 345 A CA 1.293 53.301 52.037 -0.049 0.000 0.701 345 A CB -0.494 18.348 19.000 -0.264 0.000 0.789 345 A HN 0.388 nan 8.150 nan 0.000 0.465 346 F N -0.567 119.533 119.950 0.250 0.000 2.727 346 F HA 0.409 4.955 4.527 0.031 0.000 0.302 346 F C 1.647 177.540 175.800 0.154 0.000 1.097 346 F CA 0.097 58.217 58.000 0.201 0.000 1.330 346 F CB -0.481 38.643 39.000 0.207 0.000 1.084 346 F HN 0.398 nan 8.300 nan 0.000 0.578 347 G N 0.439 109.397 108.800 0.264 0.000 2.693 347 G HA2 -0.021 3.957 3.960 0.030 0.000 0.226 347 G HA3 -0.021 3.957 3.960 0.030 0.000 0.226 347 G C -0.449 174.549 174.900 0.163 0.000 1.354 347 G CA -0.279 44.928 45.100 0.179 0.000 0.873 347 G HN 0.524 nan 8.290 nan 0.000 0.562 348 S N -0.701 115.066 115.700 0.111 0.000 2.543 348 S HA 0.831 5.319 4.470 0.030 0.000 0.273 348 S C 0.480 175.120 174.600 0.067 0.000 1.152 348 S CA 1.271 59.522 58.200 0.085 0.000 0.910 348 S CB 0.931 64.162 63.200 0.052 0.000 1.105 348 S HN 3.021 nan 8.310 nan 0.000 0.465 349 G N 3.697 112.533 108.800 0.060 0.000 2.418 349 G HA2 -0.134 3.844 3.960 0.030 0.000 0.206 349 G HA3 -0.134 3.844 3.960 0.030 0.000 0.206 349 G C 0.424 175.352 174.900 0.047 0.000 1.202 349 G CA -0.186 44.937 45.100 0.038 0.000 1.061 349 G HN 0.935 nan 8.290 nan 0.000 0.563 350 I N 0.889 121.482 120.570 0.038 0.000 3.111 350 I HA 0.057 4.245 4.170 0.030 0.000 0.272 350 I C 1.418 177.563 176.117 0.047 0.000 1.268 350 I CA 0.863 62.180 61.300 0.027 0.000 1.467 350 I CB -0.069 37.934 38.000 0.005 0.000 1.087 350 I HN 0.432 nan 8.210 nan 0.000 0.467 351 H N 1.537 120.617 119.070 0.017 0.000 2.505 351 H HA 0.252 4.826 4.556 0.031 0.000 0.260 351 H C -0.194 175.168 175.328 0.057 0.000 1.168 351 H CA -0.384 55.684 56.048 0.033 0.000 0.945 351 H CB 0.023 29.803 29.762 0.029 0.000 1.800 351 H HN 0.450 nan 8.280 nan 0.000 0.586 352 N N -1.150 117.652 118.700 0.171 0.000 2.434 352 N HA 0.032 4.790 4.740 0.030 0.000 0.266 352 N C 0.130 175.735 175.510 0.159 0.000 1.223 352 N CA -0.648 52.510 53.050 0.179 0.000 0.972 352 N CB 1.116 39.696 38.487 0.155 0.000 1.207 352 N HN 0.072 nan 8.380 nan 0.000 0.525 353 C N 2.914 122.339 119.300 0.208 0.000 2.409 353 C HA -0.025 4.453 4.460 0.030 0.000 0.398 353 C C 2.157 177.194 174.990 0.078 0.000 1.507 353 C CA -0.217 58.914 59.018 0.188 0.000 1.460 353 C CB -1.558 26.376 27.740 0.323 0.000 2.472 353 C HN 0.617 nan 8.230 nan 0.000 0.614 354 V N 4.504 124.459 119.914 0.069 0.000 2.407 354 V HA 0.069 4.207 4.120 0.030 0.000 0.248 354 V C 1.812 177.925 176.094 0.031 0.000 1.055 354 V CA 2.102 64.421 62.300 0.032 0.000 1.049 354 V CB -1.352 30.487 31.823 0.026 0.000 0.662 354 V HN 1.056 nan 8.190 nan 0.000 0.455 355 G N -0.055 108.784 108.800 0.066 0.000 3.709 355 G HA2 0.298 4.276 3.960 0.030 0.000 0.272 355 G HA3 0.298 4.276 3.960 0.030 0.000 0.272 355 G C 0.802 175.762 174.900 0.101 0.000 1.259 355 G CA 0.505 45.676 45.100 0.118 0.000 1.512 355 G HN 0.472 nan 8.290 nan 0.000 0.625 356 T N 0.928 115.434 114.554 -0.081 0.000 2.809 356 T HA 0.018 4.386 4.350 0.030 0.000 0.260 356 T C 2.857 177.497 174.700 -0.101 0.000 1.039 356 T CA 1.075 62.969 62.100 -0.344 0.000 1.141 356 T CB -0.091 68.414 68.868 -0.604 0.000 0.869 356 T HN 0.370 nan 8.240 nan 0.000 0.437 357 A N 1.330 124.133 122.820 -0.028 0.000 1.892 357 A HA -0.102 4.236 4.320 0.030 0.000 0.218 357 A C 2.043 179.636 177.584 0.014 0.000 1.188 357 A CA 1.645 53.676 52.037 -0.009 0.000 0.631 357 A CB -1.050 17.961 19.000 0.019 0.000 0.822 357 A HN 0.466 nan 8.150 nan 0.000 0.447 358 F N 0.615 120.533 119.950 -0.053 0.000 2.113 358 F HA 0.052 4.597 4.527 0.030 0.000 0.297 358 F C 2.574 178.376 175.800 0.004 0.000 1.103 358 F CA 1.145 59.129 58.000 -0.028 0.000 1.248 358 F CB -0.536 38.461 39.000 -0.005 0.000 0.999 358 F HN 0.257 nan 8.300 nan 0.000 0.475 359 A N 0.791 123.699 122.820 0.146 0.000 1.873 359 A HA -0.315 4.023 4.320 0.030 0.000 0.218 359 A C 2.209 179.798 177.584 0.008 0.000 1.193 359 A CA 2.326 54.434 52.037 0.119 0.000 0.629 359 A CB -1.107 18.092 19.000 0.332 0.000 0.826 359 A HN 0.536 nan 8.150 nan 0.000 0.447 360 K N -0.112 120.257 120.400 -0.051 0.000 2.015 360 K HA -0.315 4.024 4.320 0.030 0.000 0.220 360 K C 1.921 178.375 176.600 -0.244 0.000 1.055 360 K CA 2.433 58.536 56.287 -0.305 0.000 0.951 360 K CB -0.484 31.563 32.500 -0.755 0.000 0.725 360 K HN 0.419 nan 8.250 nan 0.000 0.449 361 N N 0.393 118.943 118.700 -0.251 0.000 2.084 361 N HA -0.220 4.538 4.740 0.030 0.000 0.190 361 N C 1.741 177.128 175.510 -0.205 0.000 1.030 361 N CA 1.859 54.776 53.050 -0.222 0.000 0.849 361 N CB -0.217 38.136 38.487 -0.224 0.000 1.012 361 N HN 0.517 nan 8.380 nan 0.000 0.423 362 E N -0.047 119.966 120.200 -0.310 0.000 2.033 362 E HA -0.214 4.154 4.350 0.030 0.000 0.199 362 E C 1.937 178.537 176.600 0.000 0.000 1.011 362 E CA 1.785 58.058 56.400 -0.212 0.000 0.815 362 E CB -0.291 29.204 29.700 -0.342 0.000 0.755 362 E HN 0.450 nan 8.360 nan 0.000 0.451 363 I N 1.060 121.643 120.570 0.021 0.000 2.361 363 I HA -0.216 3.972 4.170 0.030 0.000 0.251 363 I C 2.634 178.761 176.117 0.017 0.000 1.133 363 I CA 1.082 62.424 61.300 0.070 0.000 1.413 363 I CB -0.301 37.765 38.000 0.110 0.000 1.073 363 I HN 0.262 nan 8.210 nan 0.000 0.424 364 E N 1.246 121.428 120.200 -0.030 0.000 2.038 364 E HA -0.245 4.123 4.350 0.030 0.000 0.195 364 E C 2.335 178.913 176.600 -0.037 0.000 1.000 364 E CA 1.646 58.020 56.400 -0.043 0.000 0.803 364 E CB -0.059 29.590 29.700 -0.085 0.000 0.750 364 E HN 0.477 nan 8.360 nan 0.000 0.448 365 I N 0.353 120.902 120.570 -0.034 0.000 2.179 365 I HA -0.270 3.918 4.170 0.030 0.000 0.242 365 I C 2.457 178.555 176.117 -0.031 0.000 1.088 365 I CA 0.757 62.043 61.300 -0.023 0.000 1.357 365 I CB -0.282 37.715 38.000 -0.005 0.000 1.051 365 I HN 0.039 nan 8.210 nan 0.000 0.409 366 V N 1.160 121.052 119.914 -0.037 0.000 2.295 366 V HA -0.310 3.828 4.120 0.030 0.000 0.246 366 V C 2.790 178.803 176.094 -0.136 0.000 1.049 366 V CA 1.976 64.180 62.300 -0.159 0.000 1.024 366 V CB -1.198 30.422 31.823 -0.338 0.000 0.648 366 V HN 0.502 nan 8.190 nan 0.000 0.447 367 A N 0.690 123.461 122.820 -0.082 0.000 1.869 367 A HA -0.326 4.012 4.320 0.030 0.000 0.218 367 A C 2.107 179.639 177.584 -0.087 0.000 1.203 367 A CA 2.449 54.443 52.037 -0.071 0.000 0.638 367 A CB -0.940 18.044 19.000 -0.028 0.000 0.831 367 A HN 0.620 nan 8.150 nan 0.000 0.450 368 N N -0.277 118.382 118.700 -0.068 0.000 2.137 368 N HA -0.148 4.610 4.740 0.030 0.000 0.190 368 N C 1.755 177.212 175.510 -0.088 0.000 1.017 368 N CA 1.788 54.798 53.050 -0.067 0.000 0.859 368 N CB -0.387 38.071 38.487 -0.049 0.000 1.002 368 N HN 0.602 nan 8.380 nan 0.000 0.428 369 I N 0.579 121.087 120.570 -0.103 0.000 2.233 369 I HA -0.199 3.989 4.170 0.030 0.000 0.243 369 I C 2.228 178.232 176.117 -0.188 0.000 1.093 369 I CA 0.587 61.813 61.300 -0.122 0.000 1.380 369 I CB -0.191 37.747 38.000 -0.104 0.000 1.067 369 I HN -0.126 nan 8.210 nan 0.000 0.413 370 V N 1.181 120.949 119.914 -0.244 0.000 2.252 370 V HA -0.318 3.821 4.120 0.030 0.000 0.249 370 V C 2.413 178.352 176.094 -0.259 0.000 1.056 370 V CA 1.927 64.033 62.300 -0.323 0.000 1.022 370 V CB -0.676 30.950 31.823 -0.328 0.000 0.641 370 V HN 0.369 nan 8.190 nan 0.000 0.445 371 L N -0.114 121.003 121.223 -0.177 0.000 2.081 371 L HA -0.232 4.126 4.340 0.030 0.000 0.212 371 L C 2.372 179.168 176.870 -0.123 0.000 1.080 371 L CA 1.674 56.434 54.840 -0.134 0.000 0.754 371 L CB -0.821 41.185 42.059 -0.088 0.000 0.893 371 L HN 0.387 nan 8.230 nan 0.000 0.433 372 D N -0.161 120.169 120.400 -0.117 0.000 2.123 372 D HA -0.120 4.538 4.640 0.030 0.000 0.200 372 D C 2.234 178.475 176.300 -0.099 0.000 0.976 372 D CA 1.070 55.017 54.000 -0.089 0.000 0.831 372 D CB 0.014 40.769 40.800 -0.074 0.000 0.974 372 D HN 0.210 nan 8.370 nan 0.000 0.469 373 K N -0.084 120.226 120.400 -0.150 0.000 2.211 373 K HA 0.170 4.508 4.320 0.030 0.000 0.201 373 K C 1.016 177.504 176.600 -0.186 0.000 1.052 373 K CA 0.225 56.425 56.287 -0.145 0.000 0.973 373 K CB 0.251 32.650 32.500 -0.168 0.000 0.766 373 K HN 0.219 nan 8.250 nan 0.000 0.466 374 M N 2.344 121.737 119.600 -0.344 0.000 3.512 374 M HA 0.191 4.689 4.480 0.030 0.000 0.231 374 M C -0.618 175.598 176.300 -0.140 0.000 1.345 374 M CA -0.175 54.822 55.300 -0.505 0.000 1.504 374 M CB 0.162 32.109 32.600 -1.088 0.000 1.074 374 M HN -0.207 nan 8.290 nan 0.000 0.615 375 R N 1.311 121.812 120.500 0.001 0.000 2.484 375 R HA 0.036 4.394 4.340 0.030 0.000 0.293 375 R C 0.217 176.556 176.300 0.065 0.000 1.023 375 R CA 0.406 56.519 56.100 0.021 0.000 1.037 375 R CB -0.130 30.189 30.300 0.032 0.000 0.951 375 R HN 0.582 nan 8.270 nan 0.000 0.418 376 N N 0.980 119.699 118.700 0.031 0.000 2.815 376 N HA -0.174 4.584 4.740 0.030 0.000 0.249 376 N C -0.709 174.836 175.510 0.059 0.000 1.114 376 N CA 0.132 53.206 53.050 0.041 0.000 0.717 376 N CB -0.867 37.648 38.487 0.046 0.000 1.074 376 N HN 0.540 nan 8.380 nan 0.000 0.555 377 I N 1.444 122.037 120.570 0.039 0.000 2.919 377 I HA -0.172 4.016 4.170 0.030 0.000 0.299 377 I C 1.122 177.263 176.117 0.039 0.000 1.221 377 I CA 1.132 62.458 61.300 0.045 0.000 1.424 377 I CB 0.064 38.040 38.000 -0.040 0.000 1.358 377 I HN 0.176 nan 8.210 nan 0.000 0.551 378 R N 6.140 126.677 120.500 0.061 0.000 2.875 378 R HA 0.745 5.103 4.340 0.030 0.000 0.251 378 R C -0.904 175.425 176.300 0.049 0.000 1.123 378 R CA -1.125 55.001 56.100 0.044 0.000 1.064 378 R CB 0.837 31.164 30.300 0.044 0.000 1.205 378 R HN 0.385 nan 8.270 nan 0.000 0.503 379 L N 1.226 122.489 121.223 0.067 0.000 2.371 379 L HA 0.195 4.553 4.340 0.030 0.000 0.272 379 L C 0.532 177.459 176.870 0.096 0.000 1.124 379 L CA -0.262 54.639 54.840 0.103 0.000 0.816 379 L CB 0.881 43.083 42.059 0.238 0.000 1.129 379 L HN 0.511 nan 8.230 nan 0.000 0.448 380 E N 2.426 122.658 120.200 0.053 0.000 2.452 380 E HA -0.022 4.346 4.350 0.030 0.000 0.261 380 E C -0.385 176.299 176.600 0.139 0.000 0.987 380 E CA -0.014 56.425 56.400 0.065 0.000 0.926 380 E CB 0.488 30.191 29.700 0.005 0.000 0.934 380 E HN 0.450 nan 8.360 nan 0.000 0.452 381 E N 2.749 123.001 120.200 0.088 0.000 2.568 381 E HA -0.159 4.209 4.350 0.030 0.000 0.262 381 E C -0.319 176.345 176.600 0.106 0.000 0.961 381 E CA 0.353 56.803 56.400 0.082 0.000 0.945 381 E CB 0.226 29.955 29.700 0.048 0.000 0.924 381 E HN 0.467 nan 8.360 nan 0.000 0.467 382 D N 0.712 121.171 120.400 0.098 0.000 3.059 382 D HA -0.254 4.404 4.640 0.030 0.000 0.220 382 D C -0.338 176.044 176.300 0.137 0.000 1.169 382 D CA 0.884 54.937 54.000 0.087 0.000 0.902 382 D CB -1.657 39.179 40.800 0.061 0.000 1.116 382 D HN 0.350 nan 8.370 nan 0.000 0.417 383 F N 1.998 121.968 119.950 0.034 0.000 2.494 383 F HA 0.277 4.822 4.527 0.031 0.000 0.369 383 F C 0.677 176.510 175.800 0.056 0.000 1.098 383 F CA -1.281 56.743 58.000 0.041 0.000 1.154 383 F CB 0.303 39.335 39.000 0.054 0.000 1.103 383 F HN 0.214 nan 8.300 nan 0.000 0.549 384 C N 8.165 127.207 119.300 -0.431 0.000 2.388 384 C HA 0.511 4.989 4.460 0.030 0.000 0.362 384 C C -0.682 173.782 174.990 -0.877 0.000 1.266 384 C CA -0.766 57.962 59.018 -0.483 0.000 2.028 384 C CB -0.441 27.175 27.740 -0.207 0.000 2.440 384 C HN 0.837 nan 8.230 nan 0.000 0.547 385 Y N 4.378 124.199 120.300 -0.798 0.000 2.361 385 Y HA 0.654 5.222 4.550 0.029 0.000 0.332 385 Y C -0.096 175.574 175.900 -0.383 0.000 1.101 385 Y CA 0.103 57.739 58.100 -0.773 0.000 1.137 385 Y CB 1.218 39.246 38.460 -0.720 0.000 1.207 385 Y HN 1.132 nan 8.280 nan 0.000 0.463 386 A N 5.334 127.512 122.820 -1.071 0.000 2.488 386 A HA 0.570 4.908 4.320 0.030 0.000 0.298 386 A C -1.510 175.642 177.584 -0.720 0.000 1.044 386 A CA -0.866 50.766 52.037 -0.676 0.000 0.693 386 A CB 1.374 20.177 19.000 -0.328 0.000 1.272 386 A HN 0.809 nan 8.150 nan 0.000 0.402 387 E N 0.466 120.443 120.200 -0.370 0.000 2.207 387 E HA 0.632 5.000 4.350 0.030 0.000 0.270 387 E C -0.814 175.749 176.600 -0.062 0.000 0.927 387 E CA -0.582 55.721 56.400 -0.162 0.000 0.799 387 E CB 2.089 31.806 29.700 0.028 0.000 1.172 387 E HN 0.550 nan 8.360 nan 0.000 0.404 388 S N 1.369 117.056 115.700 -0.021 0.000 2.541 388 S HA 0.843 5.331 4.470 0.030 0.000 0.280 388 S C -0.795 173.832 174.600 0.045 0.000 1.112 388 S CA 0.128 58.332 58.200 0.007 0.000 0.925 388 S CB 1.554 64.750 63.200 -0.007 0.000 1.067 388 S HN 0.795 nan 8.310 nan 0.000 0.479 389 G N 1.867 110.702 108.800 0.057 0.000 2.316 389 G HA2 0.256 4.234 3.960 0.030 0.000 0.468 389 G HA3 0.256 4.234 3.960 0.030 0.000 0.468 389 G C -0.606 174.353 174.900 0.099 0.000 1.523 389 G CA -0.115 45.036 45.100 0.085 0.000 0.972 389 G HN 1.323 nan 8.290 nan 0.000 0.667 390 L N -0.089 121.201 121.223 0.113 0.000 2.966 390 L HA 0.473 4.832 4.340 0.030 0.000 0.262 390 L C 1.693 178.630 176.870 0.111 0.000 1.068 390 L CA 0.097 54.996 54.840 0.099 0.000 1.004 390 L CB 0.290 42.368 42.059 0.030 0.000 1.629 390 L HN 0.702 nan 8.230 nan 0.000 0.542 391 Y N 0.816 121.131 120.300 0.025 0.000 2.353 391 Y HA 0.204 4.772 4.550 0.031 0.000 0.294 391 Y C 0.487 176.434 175.900 0.078 0.000 1.135 391 Y CA 0.840 58.964 58.100 0.041 0.000 1.176 391 Y CB 0.574 39.044 38.460 0.017 0.000 1.124 391 Y HN 0.143 nan 8.280 nan 0.000 0.537 392 T N -0.132 114.623 114.554 0.336 0.000 2.841 392 T HA 0.538 4.906 4.350 0.030 0.000 0.283 392 T C -1.019 173.784 174.700 0.172 0.000 1.000 392 T CA -0.877 61.366 62.100 0.238 0.000 0.977 392 T CB 2.509 71.510 68.868 0.222 0.000 0.979 392 T HN 0.204 nan 8.240 nan 0.000 0.446 393 R N 0.977 121.572 120.500 0.158 0.000 2.575 393 R HA 0.713 5.071 4.340 0.030 0.000 0.293 393 R C -0.579 175.807 176.300 0.144 0.000 0.983 393 R CA -0.496 55.689 56.100 0.142 0.000 0.887 393 R CB 1.686 32.078 30.300 0.153 0.000 1.184 393 R HN 1.039 nan 8.270 nan 0.000 0.445 394 G N 2.951 111.821 108.800 0.116 0.000 2.687 394 G HA2 0.498 4.476 3.960 0.030 0.000 0.291 394 G HA3 0.498 4.476 3.960 0.030 0.000 0.291 394 G C -3.027 171.902 174.900 0.049 0.000 1.420 394 G CA -1.257 43.911 45.100 0.113 0.000 0.796 394 G HN 0.360 nan 8.290 nan 0.000 0.485 395 P HA 0.190 nan 4.420 nan 0.000 0.269 395 P C 1.020 178.273 177.300 -0.077 0.000 1.209 395 P CA -0.307 62.725 63.100 -0.113 0.000 0.776 395 P CB 1.248 32.943 31.700 -0.010 0.000 0.876 396 V N 0.340 120.172 119.914 -0.138 0.000 2.871 396 V HA -0.035 4.103 4.120 0.030 0.000 0.256 396 V C 0.833 176.919 176.094 -0.014 0.000 1.082 396 V CA 1.708 63.971 62.300 -0.062 0.000 1.105 396 V CB -0.958 30.817 31.823 -0.081 0.000 0.713 396 V HN 0.856 nan 8.190 nan 0.000 0.473 397 S N -0.915 114.784 115.700 -0.002 0.000 2.683 397 S HA 0.537 5.025 4.470 0.030 0.000 0.278 397 S C -1.513 173.111 174.600 0.042 0.000 1.059 397 S CA -0.723 57.493 58.200 0.026 0.000 0.847 397 S CB 1.883 65.114 63.200 0.051 0.000 1.078 397 S HN 0.132 nan 8.310 nan 0.000 0.456 398 L N 1.482 122.648 121.223 -0.094 0.000 2.529 398 L HA 0.552 4.910 4.340 0.030 0.000 0.260 398 L C -1.653 174.919 176.870 -0.496 0.000 0.997 398 L CA -0.441 54.241 54.840 -0.264 0.000 0.885 398 L CB 1.117 43.152 42.059 -0.041 0.000 1.185 398 L HN 0.821 nan 8.230 nan 0.000 0.442 399 L N 6.175 126.757 121.223 -1.069 0.000 2.328 399 L HA 0.430 4.788 4.340 0.030 0.000 0.280 399 L C 0.013 176.610 176.870 -0.455 0.000 1.111 399 L CA -0.737 53.706 54.840 -0.662 0.000 0.909 399 L CB 0.834 42.561 42.059 -0.553 0.000 1.277 399 L HN 0.481 nan 8.230 nan 0.000 0.433 400 V N 0.755 120.543 119.914 -0.210 0.000 2.532 400 V HA 0.924 5.062 4.120 0.030 0.000 0.295 400 V C 0.182 176.331 176.094 0.093 0.000 1.041 400 V CA -0.451 61.821 62.300 -0.047 0.000 0.926 400 V CB 1.565 33.371 31.823 -0.029 0.000 0.992 400 V HN 0.640 nan 8.190 nan 0.000 0.457 401 A N 4.329 127.222 122.820 0.121 0.000 2.354 401 A HA 1.081 5.419 4.320 0.030 0.000 0.321 401 A C -0.719 177.023 177.584 0.263 0.000 1.125 401 A CA -0.572 51.519 52.037 0.090 0.000 0.799 401 A CB 1.372 20.360 19.000 -0.021 0.000 1.293 401 A HN 1.727 nan 8.150 nan 0.000 0.452 402 F N -1.152 118.774 119.950 -0.040 0.000 3.215 402 F HA 0.722 5.267 4.527 0.030 0.000 0.326 402 F C -1.042 174.743 175.800 -0.025 0.000 1.189 402 F CA -1.255 56.723 58.000 -0.036 0.000 0.905 402 F CB -0.022 38.949 39.000 -0.048 0.000 1.485 402 F HN 0.377 nan 8.300 nan 0.000 0.508 403 D N 0.000 120.510 120.400 0.183 0.000 6.856 403 D HA 0.000 4.658 4.640 0.030 0.000 0.175 403 D CA 0.000 54.036 54.000 0.060 0.000 0.868 403 D CB 0.000 40.843 40.800 0.072 0.000 0.688 403 D HN 0.000 nan 8.370 nan 0.000 0.683