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 2r3a_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEYIVKKAKQ RIALQRWQDE LNRRKNHKGM IFVENTVDLE GPPSDFYYIN DATA SEQUENCE EYKPAPGISL VXXXTFGCSC TDCFFQKCCP AEAGVLLAYN KNQQIKIPPG DATA SEQUENCE TPIYECNSRC QCGPDCPNRI VQKGTQYSLC IFRTSNGRGW GVKTLVKIKR DATA SEQUENCE MSFVMEYVGE VITSEEAERR GQFYDNKGIT YLFDLDYESD EFTVDAARYG DATA SEQUENCE NVSHFVNHSC DPNLQVFNVF IDNLDTRLPR IALFSTRTIN AGEELTFDYQ DATA SEQUENCE MKGSGXXXXX XXXXXXXXXR VRTVCKCGAV TCRGYLN 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.637 177.584 0.088 0.000 1.274 13 A CA 0.000 52.088 52.037 0.085 0.000 0.836 13 A CB 0.000 19.030 19.000 0.051 0.000 0.831 14 E N -0.035 120.217 120.200 0.086 0.000 2.077 14 E HA -0.188 4.163 4.350 0.000 0.000 0.193 14 E C 1.670 178.317 176.600 0.080 0.000 0.989 14 E CA 1.738 58.178 56.400 0.067 0.000 0.800 14 E CB -0.544 29.192 29.700 0.061 0.000 0.746 14 E HN 0.737 nan 8.360 nan 0.000 0.452 15 Y N 1.346 121.649 120.300 0.005 0.000 2.114 15 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 15 Y C 2.237 178.142 175.900 0.008 0.000 1.165 15 Y CA 1.610 59.713 58.100 0.005 0.000 1.148 15 Y CB -0.228 38.234 38.460 0.002 0.000 0.972 15 Y HN -0.085 nan 8.280 nan 0.000 0.504 16 I N -1.046 119.633 120.570 0.182 0.000 2.252 16 I HA -0.268 3.902 4.170 0.000 0.000 0.245 16 I C 2.273 178.388 176.117 -0.004 0.000 1.102 16 I CA 1.049 62.413 61.300 0.107 0.000 1.385 16 I CB -0.566 37.512 38.000 0.130 0.000 1.064 16 I HN 0.086 nan 8.210 nan 0.000 0.414 17 V N 0.444 120.358 119.914 0.000 0.000 2.295 17 V HA -0.294 3.827 4.120 0.000 0.000 0.246 17 V C 2.439 178.503 176.094 -0.051 0.000 1.049 17 V CA 1.790 64.082 62.300 -0.014 0.000 1.024 17 V CB -0.722 31.101 31.823 0.000 0.000 0.648 17 V HN 0.370 nan 8.190 nan 0.000 0.447 18 K N 0.081 120.428 120.400 -0.088 0.000 2.063 18 K HA -0.269 4.051 4.320 0.000 0.000 0.208 18 K C 2.250 178.752 176.600 -0.163 0.000 1.048 18 K CA 1.774 57.987 56.287 -0.123 0.000 0.928 18 K CB -0.230 32.182 32.500 -0.147 0.000 0.713 18 K HN 0.234 nan 8.250 nan 0.000 0.442 19 K N 1.141 121.388 120.400 -0.254 0.000 2.032 19 K HA -0.131 4.190 4.320 0.000 0.000 0.209 19 K C 1.897 178.448 176.600 -0.081 0.000 1.048 19 K CA 1.623 57.784 56.287 -0.210 0.000 0.927 19 K CB -0.406 31.957 32.500 -0.229 0.000 0.712 19 K HN 0.148 nan 8.250 nan 0.000 0.441 20 A N 0.740 123.527 122.820 -0.054 0.000 1.902 20 A HA -0.199 4.121 4.320 0.000 0.000 0.217 20 A C 1.971 179.549 177.584 -0.009 0.000 1.181 20 A CA 2.019 54.046 52.037 -0.017 0.000 0.623 20 A CB -0.465 18.531 19.000 -0.007 0.000 0.818 20 A HN 0.380 nan 8.150 nan 0.000 0.443 21 K N -0.731 119.658 120.400 -0.018 0.000 2.103 21 K HA -0.138 4.182 4.320 0.000 0.000 0.204 21 K C 2.378 178.980 176.600 0.002 0.000 1.052 21 K CA 1.184 57.468 56.287 -0.007 0.000 0.945 21 K CB -0.150 32.342 32.500 -0.012 0.000 0.722 21 K HN 0.686 nan 8.250 nan 0.000 0.443 22 Q N 1.534 121.328 119.800 -0.009 0.000 2.061 22 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 22 Q C 1.946 177.975 176.000 0.048 0.000 0.984 22 Q CA 1.627 57.440 55.803 0.016 0.000 0.846 22 Q CB 0.043 28.777 28.738 -0.007 0.000 0.902 22 Q HN 0.242 nan 8.270 nan 0.000 0.421 23 R N 0.008 120.530 120.500 0.037 0.000 2.096 23 R HA -0.146 4.194 4.340 0.000 0.000 0.240 23 R C 2.433 178.767 176.300 0.057 0.000 1.139 23 R CA 1.911 58.042 56.100 0.053 0.000 0.952 23 R CB -0.433 29.889 30.300 0.037 0.000 0.854 23 R HN 0.366 nan 8.270 nan 0.000 0.436 24 I N 0.488 121.083 120.570 0.042 0.000 2.179 24 I HA -0.276 3.895 4.170 0.000 0.000 0.242 24 I C 2.660 178.810 176.117 0.055 0.000 1.088 24 I CA 1.300 62.624 61.300 0.041 0.000 1.357 24 I CB -0.496 37.520 38.000 0.028 0.000 1.051 24 I HN 0.226 nan 8.210 nan 0.000 0.409 25 A N 1.028 123.881 122.820 0.055 0.000 1.908 25 A HA -0.193 4.127 4.320 0.000 0.000 0.218 25 A C 2.306 179.964 177.584 0.124 0.000 1.181 25 A CA 1.640 53.717 52.037 0.066 0.000 0.627 25 A CB -0.933 18.090 19.000 0.037 0.000 0.818 25 A HN 0.402 nan 8.150 nan 0.000 0.445 26 L N -1.357 119.952 121.223 0.144 0.000 2.056 26 L HA -0.204 4.136 4.340 0.000 0.000 0.207 26 L C 2.840 179.808 176.870 0.165 0.000 1.078 26 L CA 1.578 56.548 54.840 0.217 0.000 0.749 26 L CB -0.500 41.684 42.059 0.208 0.000 0.901 26 L HN 0.468 nan 8.230 nan 0.000 0.433 27 Q N 0.682 120.546 119.800 0.106 0.000 2.061 27 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 27 Q C 2.269 178.302 176.000 0.055 0.000 0.984 27 Q CA 1.804 57.646 55.803 0.064 0.000 0.846 27 Q CB -0.060 28.708 28.738 0.051 0.000 0.902 27 Q HN 0.280 nan 8.270 nan 0.000 0.421 28 R N -1.446 119.103 120.500 0.082 0.000 2.092 28 R HA -0.141 4.199 4.340 0.000 0.000 0.231 28 R C 1.939 178.314 176.300 0.125 0.000 1.119 28 R CA 1.248 57.395 56.100 0.078 0.000 0.970 28 R CB -0.532 29.812 30.300 0.074 0.000 0.864 28 R HN 0.394 nan 8.270 nan 0.000 0.440 29 W N 2.199 123.465 121.300 -0.056 0.000 2.381 29 W HA -0.149 4.511 4.660 0.001 0.000 0.301 29 W C 2.179 178.633 176.519 -0.109 0.000 1.205 29 W CA 1.184 58.481 57.345 -0.079 0.000 1.285 29 W CB -0.447 28.951 29.460 -0.103 0.000 1.133 29 W HN 0.071 nan 8.180 nan 0.000 0.521 30 Q N 0.053 119.728 119.800 -0.210 0.000 2.096 30 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 30 Q C 1.733 177.552 176.000 -0.303 0.000 0.982 30 Q CA 2.259 57.840 55.803 -0.370 0.000 0.850 30 Q CB -0.390 28.227 28.738 -0.202 0.000 0.901 30 Q HN 0.122 nan 8.270 nan 0.000 0.422 31 D N 0.084 120.386 120.400 -0.163 0.000 2.117 31 D HA -0.175 4.465 4.640 0.000 0.000 0.197 31 D C 1.768 177.978 176.300 -0.150 0.000 0.987 31 D CA 1.388 55.305 54.000 -0.138 0.000 0.829 31 D CB -0.196 40.563 40.800 -0.069 0.000 0.961 31 D HN 0.331 nan 8.370 nan 0.000 0.460 32 E N 0.884 121.020 120.200 -0.107 0.000 2.051 32 E HA -0.119 4.232 4.350 0.000 0.000 0.192 32 E C 2.243 178.731 176.600 -0.187 0.000 0.991 32 E CA 0.732 57.084 56.400 -0.080 0.000 0.799 32 E CB -0.463 29.265 29.700 0.047 0.000 0.748 32 E HN 0.216 nan 8.360 nan 0.000 0.449 33 L N 0.691 121.712 121.223 -0.336 0.000 2.021 33 L HA -0.255 4.085 4.340 0.000 0.000 0.215 33 L C 2.226 178.765 176.870 -0.552 0.000 1.074 33 L CA 1.582 56.100 54.840 -0.536 0.000 0.760 33 L CB -0.639 40.991 42.059 -0.715 0.000 0.889 33 L HN 0.253 nan 8.230 nan 0.000 0.433 34 N N -0.257 118.181 118.700 -0.436 0.000 2.331 34 N HA -0.108 4.632 4.740 0.000 0.000 0.180 34 N C 1.914 177.246 175.510 -0.296 0.000 1.019 34 N CA 0.857 53.672 53.050 -0.391 0.000 0.881 34 N CB -0.066 38.208 38.487 -0.356 0.000 0.972 34 N HN 0.390 nan 8.380 nan 0.000 0.435 35 R N 0.570 120.934 120.500 -0.228 0.000 2.073 35 R HA 0.103 4.443 4.340 0.000 0.000 0.229 35 R C 1.985 178.199 176.300 -0.144 0.000 1.120 35 R CA 0.699 56.706 56.100 -0.154 0.000 0.967 35 R CB 0.076 30.316 30.300 -0.100 0.000 0.862 35 R HN 0.075 nan 8.270 nan 0.000 0.436 36 R N 1.758 122.158 120.500 -0.167 0.000 2.090 36 R HA -0.039 4.301 4.340 0.000 0.000 0.228 36 R C 0.853 177.105 176.300 -0.080 0.000 1.110 36 R CA 0.673 56.724 56.100 -0.082 0.000 0.973 36 R CB -0.495 29.801 30.300 -0.007 0.000 0.869 36 R HN 0.273 nan 8.270 nan 0.000 0.440 37 K N 2.760 122.969 120.400 -0.318 0.000 2.436 37 K HA -0.034 4.286 4.320 0.000 0.000 0.275 37 K C 0.370 176.864 176.600 -0.176 0.000 0.999 37 K CA 0.472 56.598 56.287 -0.270 0.000 0.980 37 K CB 0.436 32.565 32.500 -0.619 0.000 0.919 37 K HN -0.019 nan 8.250 nan 0.000 0.484 38 N N 2.000 120.671 118.700 -0.049 0.000 2.177 38 N HA -0.048 4.693 4.740 0.000 0.000 0.218 38 N C -0.203 175.288 175.510 -0.031 0.000 1.182 38 N CA -0.287 52.739 53.050 -0.040 0.000 0.882 38 N CB -0.103 38.401 38.487 0.027 0.000 1.052 38 N HN 0.772 nan 8.380 nan 0.000 0.519 39 H N -1.171 117.896 119.070 -0.005 0.000 2.570 39 H HA 0.376 4.932 4.556 0.000 0.000 0.342 39 H C 0.430 175.730 175.328 -0.046 0.000 1.245 39 H CA -0.679 55.361 56.048 -0.014 0.000 1.318 39 H CB 2.023 31.796 29.762 0.017 0.000 1.694 39 H HN -0.081 nan 8.280 nan 0.000 0.592 40 K N 1.272 121.725 120.400 0.089 0.000 2.031 40 K HA 0.025 4.345 4.320 0.000 0.000 0.205 40 K C 1.077 177.684 176.600 0.010 0.000 1.049 40 K CA 0.831 57.120 56.287 0.003 0.000 0.939 40 K CB -0.634 31.861 32.500 -0.007 0.000 0.717 40 K HN 0.723 nan 8.250 nan 0.000 0.438 41 G N 1.411 110.303 108.800 0.153 0.000 2.559 41 G HA2 0.108 4.068 3.960 0.000 0.000 0.235 41 G HA3 0.108 4.068 3.960 0.000 0.000 0.235 41 G C -0.118 174.784 174.900 0.004 0.000 1.266 41 G CA -0.470 44.705 45.100 0.124 0.000 0.847 41 G HN 0.106 nan 8.290 nan 0.000 0.583 42 M N 0.572 120.131 119.600 -0.068 0.000 2.255 42 M HA 0.363 4.844 4.480 0.000 0.000 0.336 42 M C 0.278 176.370 176.300 -0.347 0.000 1.135 42 M CA -0.492 54.620 55.300 -0.313 0.000 1.145 42 M CB 1.123 33.441 32.600 -0.469 0.000 1.473 42 M HN 0.248 nan 8.290 nan 0.000 0.462 43 I N 2.076 122.332 120.570 -0.523 0.000 2.354 43 I HA 0.374 4.544 4.170 0.000 0.000 0.292 43 I C -0.919 174.802 176.117 -0.659 0.000 0.989 43 I CA -0.332 60.711 61.300 -0.429 0.000 1.188 43 I CB 0.838 38.616 38.000 -0.371 0.000 1.342 43 I HN 0.395 nan 8.210 nan 0.000 0.457 44 F N 5.032 124.898 119.950 -0.138 0.000 2.523 44 F HA 0.673 5.200 4.527 0.000 0.000 0.329 44 F C 0.033 175.729 175.800 -0.174 0.000 1.061 44 F CA -0.910 57.009 58.000 -0.135 0.000 0.967 44 F CB 1.767 40.728 39.000 -0.065 0.000 1.218 44 F HN -0.020 nan 8.300 nan 0.000 0.480 45 V N 1.080 121.024 119.914 0.051 0.000 2.588 45 V HA 0.554 4.674 4.120 0.000 0.000 0.304 45 V C -1.061 175.112 176.094 0.131 0.000 1.042 45 V CA -0.811 61.471 62.300 -0.029 0.000 0.877 45 V CB 1.825 33.541 31.823 -0.180 0.000 0.996 45 V HN 0.820 nan 8.190 nan 0.000 0.425 46 E N 2.923 123.261 120.200 0.231 0.000 2.343 46 E HA 0.575 4.925 4.350 0.000 0.000 0.278 46 E C -1.302 175.529 176.600 0.386 0.000 0.910 46 E CA -0.939 55.618 56.400 0.262 0.000 0.757 46 E CB 2.330 32.149 29.700 0.197 0.000 1.218 46 E HN 0.420 nan 8.360 nan 0.000 0.435 47 N N 2.075 120.953 118.700 0.298 0.000 2.609 47 N HA 0.124 4.865 4.740 0.000 0.000 0.268 47 N C -0.660 174.932 175.510 0.137 0.000 1.106 47 N CA -0.327 52.866 53.050 0.239 0.000 0.823 47 N CB 1.676 40.314 38.487 0.252 0.000 1.263 47 N HN 0.668 nan 8.380 nan 0.000 0.533 48 T N -0.867 113.761 114.554 0.124 0.000 3.163 48 T HA 0.091 4.442 4.350 0.000 0.000 0.252 48 T C 1.255 175.996 174.700 0.069 0.000 1.056 48 T CA 0.524 62.678 62.100 0.089 0.000 0.947 48 T CB -0.102 68.815 68.868 0.082 0.000 1.016 48 T HN 0.159 nan 8.240 nan 0.000 0.554 49 V N -0.540 119.402 119.914 0.046 0.000 3.219 49 V HA 0.355 4.475 4.120 0.000 0.000 0.240 49 V C -0.003 176.102 176.094 0.018 0.000 1.222 49 V CA 0.773 63.087 62.300 0.024 0.000 1.181 49 V CB 0.667 32.493 31.823 0.004 0.000 0.941 49 V HN 0.592 nan 8.190 nan 0.000 0.471 50 D N -0.603 119.788 120.400 -0.015 0.000 3.009 50 D HA 0.292 4.933 4.640 0.000 0.000 0.318 50 D C 0.195 176.475 176.300 -0.033 0.000 1.273 50 D CA -0.374 53.622 54.000 -0.008 0.000 1.001 50 D CB 0.609 41.372 40.800 -0.061 0.000 1.411 50 D HN 0.060 nan 8.370 nan 0.000 0.577 51 L N -0.942 120.250 121.223 -0.052 0.000 2.667 51 L HA 0.294 4.634 4.340 0.000 0.000 0.232 51 L C 0.434 177.277 176.870 -0.046 0.000 1.138 51 L CA -0.227 54.562 54.840 -0.084 0.000 0.921 51 L CB -0.210 41.768 42.059 -0.134 0.000 1.180 51 L HN 0.373 nan 8.230 nan 0.000 0.487 52 E N 1.328 121.490 120.200 -0.063 0.000 2.417 52 E HA 0.202 4.552 4.350 0.000 0.000 0.261 52 E C 0.552 177.251 176.600 0.166 0.000 1.000 52 E CA 0.217 56.610 56.400 -0.012 0.000 0.919 52 E CB 0.814 30.399 29.700 -0.192 0.000 0.955 52 E HN 0.222 nan 8.360 nan 0.000 0.455 53 G N 4.337 113.228 108.800 0.151 0.000 2.531 53 G HA2 0.421 4.381 3.960 0.000 0.000 0.281 53 G HA3 0.421 4.381 3.960 0.000 0.000 0.281 53 G C -2.311 172.649 174.900 0.100 0.000 1.382 53 G CA -1.350 43.834 45.100 0.140 0.000 1.045 53 G HN 0.509 nan 8.290 nan 0.000 0.533 54 P HA 0.176 nan 4.420 nan 0.000 0.266 54 P C -2.145 174.782 177.300 -0.623 0.000 1.195 54 P CA -0.633 61.979 63.100 -0.814 0.000 0.768 54 P CB 0.130 31.320 31.700 -0.850 0.000 0.838 55 P HA 0.033 nan 4.420 nan 0.000 0.268 55 P C -0.326 176.796 177.300 -0.297 0.000 1.205 55 P CA 0.027 62.943 63.100 -0.307 0.000 0.771 55 P CB 0.438 32.030 31.700 -0.180 0.000 0.858 56 S N 0.178 115.777 115.700 -0.167 0.000 2.632 56 S HA 0.249 4.720 4.470 0.000 0.000 0.271 56 S C 0.262 174.754 174.600 -0.180 0.000 1.260 56 S CA -0.339 57.763 58.200 -0.163 0.000 1.010 56 S CB 0.421 63.565 63.200 -0.093 0.000 0.965 56 S HN 0.572 nan 8.310 nan 0.000 0.534 57 D N -0.663 119.580 120.400 -0.263 0.000 2.746 57 D HA -0.201 4.440 4.640 0.000 0.000 0.236 57 D C -1.024 174.923 176.300 -0.589 0.000 1.129 57 D CA 0.900 54.694 54.000 -0.342 0.000 0.691 57 D CB -1.555 39.196 40.800 -0.082 0.000 1.077 57 D HN 0.548 nan 8.370 nan 0.000 0.432 58 F N 1.307 120.632 119.950 -1.043 0.000 2.539 58 F HA 0.572 5.100 4.527 0.000 0.000 0.318 58 F C -1.566 173.631 175.800 -1.005 0.000 1.135 58 F CA -0.832 56.634 58.000 -0.891 0.000 0.915 58 F CB 1.131 39.831 39.000 -0.500 0.000 1.176 58 F HN -0.115 nan 8.300 nan 0.000 0.440 59 Y N 5.895 125.455 120.300 -1.233 0.000 2.361 59 Y HA 0.321 4.871 4.550 0.000 0.000 0.337 59 Y C -1.009 174.326 175.900 -0.942 0.000 0.965 59 Y CA -1.300 56.311 58.100 -0.817 0.000 1.091 59 Y CB 0.985 39.109 38.460 -0.559 0.000 1.182 59 Y HN 0.593 nan 8.280 nan 0.000 0.450 60 Y N 5.647 125.644 120.300 -0.504 0.000 2.402 60 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 60 Y C -0.054 175.798 175.900 -0.081 0.000 1.076 60 Y CA -0.709 57.227 58.100 -0.272 0.000 1.299 60 Y CB 0.322 38.765 38.460 -0.029 0.000 1.197 60 Y HN 0.546 nan 8.280 nan 0.000 0.517 61 I N 2.421 122.740 120.570 -0.418 0.000 2.689 61 I HA 0.485 4.655 4.170 0.000 0.000 0.299 61 I C -0.090 175.858 176.117 -0.283 0.000 1.059 61 I CA -1.037 60.160 61.300 -0.172 0.000 1.055 61 I CB 2.311 40.278 38.000 -0.054 0.000 1.243 61 I HN 0.504 nan 8.210 nan 0.000 0.425 62 N N 2.123 120.796 118.700 -0.044 0.000 2.415 62 N HA -0.002 4.738 4.740 0.000 0.000 0.176 62 N C -0.033 175.450 175.510 -0.046 0.000 1.042 62 N CA 0.614 53.670 53.050 0.010 0.000 0.902 62 N CB 0.275 38.831 38.487 0.115 0.000 0.986 62 N HN 0.786 nan 8.380 nan 0.000 0.447 63 E N -0.483 119.683 120.200 -0.056 0.000 2.449 63 E HA 0.126 4.476 4.350 0.000 0.000 0.278 63 E C -1.038 175.571 176.600 0.016 0.000 0.992 63 E CA -0.768 55.584 56.400 -0.080 0.000 0.807 63 E CB 0.453 30.108 29.700 -0.076 0.000 1.350 63 E HN -0.181 nan 8.360 nan 0.000 0.462 64 Y N 1.069 121.329 120.300 -0.067 0.000 2.904 64 Y HA -0.002 4.549 4.550 0.000 0.000 0.336 64 Y C 1.040 176.889 175.900 -0.086 0.000 1.263 64 Y CA 0.505 58.563 58.100 -0.069 0.000 1.547 64 Y CB 0.211 38.628 38.460 -0.072 0.000 1.272 64 Y HN 0.394 nan 8.280 nan 0.000 0.596 65 K N 6.905 127.332 120.400 0.046 0.000 2.414 65 K HA 0.309 4.629 4.320 0.000 0.000 0.251 65 K C -2.887 173.650 176.600 -0.104 0.000 1.037 65 K CA -1.954 54.286 56.287 -0.079 0.000 0.980 65 K CB 0.819 33.193 32.500 -0.211 0.000 1.280 65 K HN 0.293 nan 8.250 nan 0.000 0.451 66 P HA 0.084 nan 4.420 nan 0.000 0.275 66 P C -0.467 176.776 177.300 -0.095 0.000 1.228 66 P CA -0.317 62.720 63.100 -0.106 0.000 0.786 66 P CB 1.262 32.902 31.700 -0.100 0.000 0.927 67 A N 5.136 127.913 122.820 -0.071 0.000 2.448 67 A HA 0.309 4.629 4.320 0.000 0.000 0.239 67 A C -1.946 175.617 177.584 -0.034 0.000 1.080 67 A CA -0.975 51.037 52.037 -0.042 0.000 0.779 67 A CB -1.732 17.269 19.000 0.001 0.000 1.026 67 A HN 0.437 nan 8.150 nan 0.000 0.499 68 P HA 0.209 nan 4.420 nan 0.000 0.264 68 P C 1.029 178.328 177.300 -0.000 0.000 1.183 68 P CA 1.947 65.037 63.100 -0.017 0.000 0.763 68 P CB 0.418 32.111 31.700 -0.011 0.000 0.807 69 G N 2.453 111.251 108.800 -0.002 0.000 2.205 69 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 69 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 69 G C 0.162 175.071 174.900 0.016 0.000 0.980 69 G CA -0.234 44.873 45.100 0.012 0.000 0.632 69 G HN 0.510 nan 8.290 nan 0.000 0.533 70 I N 1.894 122.460 120.570 -0.008 0.000 2.315 70 I HA 0.433 4.603 4.170 0.000 0.000 0.291 70 I C 0.192 176.260 176.117 -0.082 0.000 1.006 70 I CA -0.286 60.983 61.300 -0.052 0.000 1.265 70 I CB 1.715 39.651 38.000 -0.107 0.000 1.387 70 I HN 0.040 nan 8.210 nan 0.000 0.475 71 S N 7.095 122.747 115.700 -0.080 0.000 2.442 71 S HA 0.597 5.067 4.470 0.000 0.000 0.297 71 S C -0.235 174.315 174.600 -0.085 0.000 1.131 71 S CA -0.618 57.544 58.200 -0.063 0.000 1.092 71 S CB 0.741 63.924 63.200 -0.028 0.000 0.998 71 S HN 0.321 nan 8.310 nan 0.000 0.478 72 L N 3.503 124.690 121.223 -0.061 0.000 2.343 72 L HA 0.587 4.928 4.340 0.000 0.000 0.275 72 L C 0.882 177.747 176.870 -0.008 0.000 1.056 72 L CA -0.898 53.924 54.840 -0.031 0.000 0.804 72 L CB 0.929 42.989 42.059 0.003 0.000 1.203 72 L HN 0.496 nan 8.230 nan 0.000 0.440 78 F N 1.821 121.785 119.950 0.023 0.000 2.508 78 F HA 0.809 5.337 4.527 0.000 0.000 0.325 78 F C 0.891 176.705 175.800 0.024 0.000 1.090 78 F CA -0.592 57.419 58.000 0.018 0.000 0.945 78 F CB 2.447 41.453 39.000 0.011 0.000 1.156 78 F HN 0.801 nan 8.300 nan 0.000 0.463 79 G N -0.341 108.582 108.800 0.205 0.000 3.108 79 G HA2 0.556 4.516 3.960 0.000 0.000 0.268 79 G HA3 0.556 4.516 3.960 0.000 0.000 0.268 79 G C -0.807 174.158 174.900 0.109 0.000 1.361 79 G CA -0.856 44.323 45.100 0.132 0.000 1.047 79 G HN 1.020 nan 8.290 nan 0.000 0.540 80 C N -1.472 117.874 119.300 0.077 0.000 2.470 80 C HA 0.763 5.223 4.460 0.000 0.000 0.350 80 C C 1.233 176.254 174.990 0.052 0.000 1.341 80 C CA 0.092 59.143 59.018 0.054 0.000 2.440 80 C CB 1.168 28.936 27.740 0.047 0.000 2.295 80 C HN 0.539 nan 8.230 nan 0.000 0.645 81 S N -1.448 114.277 115.700 0.041 0.000 2.819 81 S HA 0.179 4.650 4.470 0.000 0.000 0.249 81 S C 0.267 174.891 174.600 0.039 0.000 1.030 81 S CA -0.316 57.907 58.200 0.039 0.000 1.052 81 S CB -0.844 62.376 63.200 0.034 0.000 1.017 81 S HN 0.912 nan 8.310 nan 0.000 0.576 82 C N 3.742 123.068 119.300 0.044 0.000 2.431 82 C HA 0.108 4.569 4.460 0.000 0.000 0.397 82 C C 2.326 177.349 174.990 0.055 0.000 1.436 82 C CA 0.436 59.486 59.018 0.053 0.000 1.596 82 C CB -0.632 27.145 27.740 0.062 0.000 2.550 82 C HN 0.705 nan 8.230 nan 0.000 0.596 83 T N -2.582 112.008 114.554 0.060 0.000 3.057 83 T HA 0.022 4.373 4.350 0.000 0.000 0.254 83 T C 0.124 174.875 174.700 0.084 0.000 1.094 83 T CA 0.820 62.957 62.100 0.061 0.000 1.088 83 T CB 0.006 68.906 68.868 0.053 0.000 0.934 83 T HN 0.759 nan 8.240 nan 0.000 0.497 84 D N -0.198 120.269 120.400 0.111 0.000 2.363 84 D HA 0.329 4.969 4.640 0.000 0.000 0.258 84 D C 0.487 176.882 176.300 0.158 0.000 1.259 84 D CA -0.762 53.336 54.000 0.163 0.000 0.921 84 D CB 0.502 41.444 40.800 0.238 0.000 1.201 84 D HN 0.079 nan 8.370 nan 0.000 0.524 85 C N 2.077 121.451 119.300 0.123 0.000 2.419 85 C HA -0.077 4.383 4.460 0.000 0.000 0.283 85 C C 2.255 177.284 174.990 0.066 0.000 1.373 85 C CA 0.040 59.111 59.018 0.090 0.000 1.781 85 C CB -1.296 26.494 27.740 0.083 0.000 1.886 85 C HN 0.684 nan 8.230 nan 0.000 0.520 86 F N -0.066 119.837 119.950 -0.079 0.000 2.234 86 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 86 F C 1.617 177.176 175.800 -0.402 0.000 1.087 86 F CA 1.666 59.497 58.000 -0.282 0.000 1.340 86 F CB -0.095 38.647 39.000 -0.431 0.000 1.031 86 F HN 0.196 nan 8.300 nan 0.000 0.500 87 F N -1.031 118.968 119.950 0.081 0.000 2.746 87 F HA 0.254 4.781 4.527 0.001 0.000 0.313 87 F C 0.926 176.723 175.800 -0.004 0.000 1.095 87 F CA -0.325 57.688 58.000 0.020 0.000 1.224 87 F CB -0.340 38.727 39.000 0.112 0.000 1.060 87 F HN -0.243 nan 8.300 nan 0.000 0.584 88 Q N 0.399 120.294 119.800 0.158 0.000 2.169 88 Q HA 0.310 4.650 4.340 0.000 0.000 0.234 88 Q C -0.254 175.766 176.000 0.034 0.000 0.980 88 Q CA -0.896 54.962 55.803 0.090 0.000 0.941 88 Q CB 1.183 29.972 28.738 0.085 0.000 1.199 88 Q HN -0.018 nan 8.270 nan 0.000 0.496 89 K N 0.590 121.002 120.400 0.020 0.000 2.349 89 K HA 0.172 4.492 4.320 0.000 0.000 0.289 89 K C -0.650 175.949 176.600 -0.002 0.000 1.064 89 K CA -0.198 56.087 56.287 -0.003 0.000 0.947 89 K CB 0.419 32.914 32.500 -0.008 0.000 1.007 89 K HN 0.447 nan 8.250 nan 0.000 0.478 90 C N 2.127 121.420 119.300 -0.012 0.000 3.205 90 C HA 0.286 4.747 4.460 0.000 0.000 0.372 90 C C 2.223 177.212 174.990 -0.002 0.000 1.892 90 C CA -0.758 58.262 59.018 0.003 0.000 1.516 90 C CB 0.726 28.471 27.740 0.007 0.000 2.371 90 C HN 1.023 nan 8.230 nan 0.000 0.468 91 C N 1.660 120.975 119.300 0.024 0.000 2.398 91 C HA -0.050 4.410 4.460 0.000 0.000 0.276 91 C C -0.443 174.537 174.990 -0.016 0.000 1.222 91 C CA 2.097 61.133 59.018 0.031 0.000 1.746 91 C CB -2.280 25.519 27.740 0.098 0.000 2.039 91 C HN 0.791 nan 8.230 nan 0.000 0.470 92 P HA -0.079 nan 4.420 nan 0.000 0.215 92 P C 1.616 178.855 177.300 -0.102 0.000 1.153 92 P CA 2.575 65.658 63.100 -0.028 0.000 0.853 92 P CB -0.266 31.436 31.700 0.004 0.000 0.788 93 A N 0.301 123.076 122.820 -0.075 0.000 1.892 93 A HA -0.285 4.035 4.320 0.000 0.000 0.218 93 A C 2.390 179.913 177.584 -0.101 0.000 1.188 93 A CA 2.393 54.383 52.037 -0.078 0.000 0.631 93 A CB -1.557 17.410 19.000 -0.056 0.000 0.822 93 A HN 0.184 nan 8.150 nan 0.000 0.447 94 E N 0.251 120.388 120.200 -0.105 0.000 2.153 94 E HA -0.057 4.293 4.350 0.000 0.000 0.194 94 E C 1.690 178.178 176.600 -0.187 0.000 0.988 94 E CA 1.501 57.830 56.400 -0.119 0.000 0.811 94 E CB -0.437 29.209 29.700 -0.089 0.000 0.746 94 E HN 0.496 nan 8.360 nan 0.000 0.466 95 A N -0.741 121.893 122.820 -0.309 0.000 2.238 95 A HA 0.376 4.696 4.320 0.000 0.000 0.208 95 A C 1.684 179.081 177.584 -0.312 0.000 1.177 95 A CA 0.824 52.563 52.037 -0.496 0.000 0.804 95 A CB -0.643 17.584 19.000 -1.289 0.000 0.823 95 A HN 0.517 nan 8.150 nan 0.000 0.482 96 G N -1.291 107.397 108.800 -0.186 0.000 2.136 96 G HA2 -0.103 3.857 3.960 0.000 0.000 0.242 96 G HA3 -0.103 3.857 3.960 0.000 0.000 0.242 96 G C 0.287 175.148 174.900 -0.065 0.000 0.989 96 G CA 0.703 45.741 45.100 -0.103 0.000 0.682 96 G HN 1.780 nan 8.290 nan 0.000 0.522 97 V N -2.837 117.035 119.914 -0.071 0.000 3.155 97 V HA 0.878 4.998 4.120 0.000 0.000 0.313 97 V C 0.811 176.888 176.094 -0.028 0.000 1.162 97 V CA -1.743 60.550 62.300 -0.012 0.000 1.048 97 V CB 1.869 33.734 31.823 0.070 0.000 1.092 97 V HN 0.286 nan 8.190 nan 0.000 0.447 98 L N 1.534 122.742 121.223 -0.026 0.000 2.418 98 L HA 0.372 4.712 4.340 0.000 0.000 0.265 98 L C 0.186 177.004 176.870 -0.086 0.000 1.143 98 L CA -0.686 54.117 54.840 -0.061 0.000 0.809 98 L CB 1.193 43.214 42.059 -0.064 0.000 1.124 98 L HN 0.683 nan 8.230 nan 0.000 0.456 99 L N 2.275 123.424 121.223 -0.122 0.000 2.578 99 L HA -0.035 4.306 4.340 0.000 0.000 0.279 99 L C 1.109 177.843 176.870 -0.226 0.000 1.227 99 L CA 0.842 55.591 54.840 -0.151 0.000 0.900 99 L CB 0.849 42.789 42.059 -0.199 0.000 1.144 99 L HN 0.760 nan 8.230 nan 0.000 0.496 100 A N 4.345 126.923 122.820 -0.403 0.000 2.014 100 A HA 0.009 4.329 4.320 0.000 0.000 0.218 100 A C 0.134 177.337 177.584 -0.634 0.000 1.163 100 A CA 0.942 52.554 52.037 -0.708 0.000 0.652 100 A CB -0.477 17.767 19.000 -1.261 0.000 0.808 100 A HN 0.697 nan 8.150 nan 0.000 0.449 101 Y N 0.059 120.329 120.300 -0.049 0.000 2.468 101 Y HA 0.453 5.003 4.550 -0.000 0.000 0.342 101 Y C 0.391 176.366 175.900 0.126 0.000 1.021 101 Y CA -2.002 56.114 58.100 0.027 0.000 1.079 101 Y CB 0.770 39.272 38.460 0.069 0.000 1.226 101 Y HN 0.345 nan 8.280 nan 0.000 0.460 102 N N 0.326 119.216 118.700 0.316 0.000 2.418 102 N HA 0.234 4.974 4.740 0.000 0.000 0.283 102 N C 0.876 176.553 175.510 0.278 0.000 1.267 102 N CA 0.001 53.253 53.050 0.336 0.000 0.975 102 N CB 0.268 38.873 38.487 0.197 0.000 1.167 102 N HN 0.644 nan 8.380 nan 0.000 0.581 103 K N -0.628 119.796 120.400 0.040 0.000 2.362 103 K HA -0.030 4.291 4.320 0.000 0.000 0.200 103 K C 1.022 177.546 176.600 -0.128 0.000 1.046 103 K CA 1.459 57.554 56.287 -0.321 0.000 0.952 103 K CB -1.286 30.949 32.500 -0.443 0.000 0.753 103 K HN 0.797 nan 8.250 nan 0.000 0.466 104 N N 0.100 118.792 118.700 -0.012 0.000 2.295 104 N HA 0.130 4.871 4.740 0.000 0.000 0.221 104 N C -0.437 175.097 175.510 0.041 0.000 1.129 104 N CA -0.110 52.946 53.050 0.010 0.000 0.836 104 N CB 0.637 39.144 38.487 0.034 0.000 1.040 104 N HN 0.418 nan 8.380 nan 0.000 0.494 105 Q N -0.759 119.064 119.800 0.038 0.000 2.460 105 Q HA -0.249 4.091 4.340 0.000 0.000 0.248 105 Q C -0.862 175.238 176.000 0.167 0.000 0.847 105 Q CA 0.913 56.728 55.803 0.020 0.000 1.214 105 Q CB -1.344 27.374 28.738 -0.034 0.000 1.523 105 Q HN 0.562 nan 8.270 nan 0.000 0.602 106 Q N 0.163 120.101 119.800 0.229 0.000 2.230 106 Q HA 0.559 4.899 4.340 0.000 0.000 0.253 106 Q C -0.267 175.906 176.000 0.289 0.000 0.919 106 Q CA -0.646 55.322 55.803 0.275 0.000 0.908 106 Q CB 1.694 30.540 28.738 0.181 0.000 1.245 106 Q HN 0.327 nan 8.270 nan 0.000 0.437 107 I N 2.576 123.264 120.570 0.196 0.000 2.556 107 I HA -0.071 4.100 4.170 0.000 0.000 0.284 107 I C 0.605 176.641 176.117 -0.135 0.000 1.114 107 I CA 0.541 61.731 61.300 -0.184 0.000 1.418 107 I CB 0.303 37.797 38.000 -0.843 0.000 1.394 107 I HN 0.715 nan 8.210 nan 0.000 0.552 108 K N 7.530 127.831 120.400 -0.165 0.000 2.477 108 K HA 0.286 4.606 4.320 0.000 0.000 0.208 108 K C -0.212 176.341 176.600 -0.078 0.000 1.117 108 K CA -0.323 55.924 56.287 -0.067 0.000 1.039 108 K CB -0.013 32.477 32.500 -0.017 0.000 0.937 108 K HN 0.608 nan 8.250 nan 0.000 0.570 109 I N -0.267 120.212 120.570 -0.152 0.000 2.577 109 I HA 0.541 4.711 4.170 0.000 0.000 0.305 109 I C -2.550 173.610 176.117 0.071 0.000 0.986 109 I CA -2.880 58.382 61.300 -0.064 0.000 1.189 109 I CB 0.888 38.824 38.000 -0.107 0.000 1.355 109 I HN -0.184 nan 8.210 nan 0.000 0.476 110 P HA 0.372 nan 4.420 nan 0.000 0.277 110 P C -2.642 174.799 177.300 0.234 0.000 1.240 110 P CA -1.627 61.572 63.100 0.165 0.000 0.798 110 P CB -0.262 31.494 31.700 0.093 0.000 0.979 111 P HA -0.015 nan 4.420 nan 0.000 0.266 111 P C 1.135 178.396 177.300 -0.064 0.000 1.186 111 P CA 1.523 64.493 63.100 -0.217 0.000 0.767 111 P CB -0.190 31.378 31.700 -0.220 0.000 0.820 112 G N 0.876 109.614 108.800 -0.103 0.000 2.225 112 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 112 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 112 G C 0.197 175.204 174.900 0.179 0.000 0.988 112 G CA 0.286 45.428 45.100 0.070 0.000 0.625 112 G HN 0.655 nan 8.290 nan 0.000 0.527 113 T N 4.077 118.741 114.554 0.183 0.000 2.845 113 T HA 0.575 4.925 4.350 0.000 0.000 0.288 113 T C -2.061 172.749 174.700 0.183 0.000 0.980 113 T CA -0.667 61.554 62.100 0.202 0.000 1.071 113 T CB 2.437 71.401 68.868 0.160 0.000 0.941 113 T HN 0.259 nan 8.240 nan 0.000 0.487 114 P HA 0.414 nan 4.420 nan 0.000 0.282 114 P C -0.779 176.556 177.300 0.060 0.000 1.249 114 P CA -0.617 62.517 63.100 0.057 0.000 0.806 114 P CB 0.804 32.629 31.700 0.208 0.000 0.984 115 I N 2.766 123.283 120.570 -0.087 0.000 2.315 115 I HA 0.210 4.380 4.170 0.000 0.000 0.291 115 I C -0.181 175.879 176.117 -0.095 0.000 1.006 115 I CA -0.575 60.653 61.300 -0.120 0.000 1.265 115 I CB 0.191 38.074 38.000 -0.196 0.000 1.387 115 I HN 0.267 nan 8.210 nan 0.000 0.475 116 Y N 5.569 125.912 120.300 0.072 0.000 2.478 116 Y HA 0.320 4.870 4.550 0.001 0.000 0.329 116 Y C 0.459 176.408 175.900 0.082 0.000 0.967 116 Y CA -0.583 57.593 58.100 0.127 0.000 1.255 116 Y CB 0.726 39.244 38.460 0.096 0.000 1.103 116 Y HN 0.531 nan 8.280 nan 0.000 0.497 117 E N 1.470 121.772 120.200 0.170 0.000 2.314 117 E HA 0.286 4.636 4.350 0.000 0.000 0.262 117 E C -0.401 176.280 176.600 0.136 0.000 1.093 117 E CA -0.676 55.815 56.400 0.151 0.000 0.908 117 E CB 1.154 30.913 29.700 0.097 0.000 1.091 117 E HN 0.498 nan 8.360 nan 0.000 0.425 118 C N 1.737 121.100 119.300 0.105 0.000 2.656 118 C HA 0.153 4.613 4.460 0.000 0.000 0.391 118 C C 0.680 175.707 174.990 0.061 0.000 1.300 118 C CA -0.308 58.760 59.018 0.084 0.000 2.302 118 C CB -0.780 27.000 27.740 0.067 0.000 2.655 118 C HN 0.834 nan 8.230 nan 0.000 0.656 119 N N -1.060 117.675 118.700 0.057 0.000 3.229 119 N HA 0.319 5.059 4.740 0.000 0.000 0.315 119 N C 0.381 175.908 175.510 0.027 0.000 1.520 119 N CA -0.152 52.923 53.050 0.042 0.000 0.769 119 N CB 0.354 38.877 38.487 0.060 0.000 1.766 119 N HN 0.483 nan 8.380 nan 0.000 0.618 120 S N -2.858 112.851 115.700 0.015 0.000 2.469 120 S HA -0.078 4.393 4.470 0.000 0.000 0.238 120 S C 1.893 176.498 174.600 0.009 0.000 0.998 120 S CA 1.059 59.263 58.200 0.006 0.000 0.957 120 S CB -0.835 62.362 63.200 -0.005 0.000 0.764 120 S HN 0.809 nan 8.310 nan 0.000 0.514 121 R N -0.003 120.508 120.500 0.019 0.000 2.280 121 R HA 0.394 4.734 4.340 0.000 0.000 0.195 121 R C 1.014 177.341 176.300 0.045 0.000 0.935 121 R CA 0.654 56.769 56.100 0.024 0.000 1.033 121 R CB -1.545 28.765 30.300 0.018 0.000 0.964 121 R HN 0.606 nan 8.270 nan 0.000 0.489 122 C N 1.014 120.343 119.300 0.048 0.000 2.657 122 C HA 0.174 4.634 4.460 0.000 0.000 0.404 122 C C 1.541 176.555 174.990 0.040 0.000 1.291 122 C CA -0.709 58.341 59.018 0.052 0.000 2.218 122 C CB 1.556 29.329 27.740 0.054 0.000 2.687 122 C HN 0.596 nan 8.230 nan 0.000 0.634 123 Q N 0.519 120.344 119.800 0.041 0.000 2.230 123 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 123 Q C 1.255 177.273 176.000 0.030 0.000 0.963 123 Q CA 0.508 56.331 55.803 0.034 0.000 0.866 123 Q CB -0.541 28.218 28.738 0.035 0.000 0.931 123 Q HN 0.979 nan 8.270 nan 0.000 0.452 124 C N -0.023 119.297 119.300 0.033 0.000 2.689 124 C HA 0.693 5.153 4.460 0.000 0.000 0.409 124 C C 1.237 176.239 174.990 0.020 0.000 1.293 124 C CA -0.938 58.098 59.018 0.031 0.000 2.136 124 C CB -0.164 27.599 27.740 0.038 0.000 2.719 124 C HN 0.342 nan 8.230 nan 0.000 0.644 125 G N 1.763 110.572 108.800 0.015 0.000 2.543 125 G HA2 0.566 4.527 3.960 0.000 0.000 0.290 125 G HA3 0.566 4.527 3.960 0.000 0.000 0.290 125 G C -1.147 173.752 174.900 -0.002 0.000 1.310 125 G CA -0.651 44.452 45.100 0.005 0.000 1.025 125 G HN 0.593 nan 8.290 nan 0.000 0.502 126 P HA -0.084 nan 4.420 nan 0.000 0.216 126 P C 0.424 177.706 177.300 -0.030 0.000 1.150 126 P CA 1.130 64.216 63.100 -0.023 0.000 0.843 126 P CB 0.230 31.915 31.700 -0.026 0.000 0.787 127 D N -0.894 119.492 120.400 -0.023 0.000 2.325 127 D HA 0.007 4.647 4.640 0.000 0.000 0.234 127 D C 0.423 176.710 176.300 -0.022 0.000 1.122 127 D CA -0.108 53.874 54.000 -0.030 0.000 0.850 127 D CB -1.005 39.778 40.800 -0.027 0.000 0.921 127 D HN 0.136 nan 8.370 nan 0.000 0.513 128 C N 3.372 122.667 119.300 -0.008 0.000 2.523 128 C HA 0.012 4.472 4.460 0.000 0.000 0.406 128 C C -0.472 174.519 174.990 0.002 0.000 1.449 128 C CA -1.149 57.877 59.018 0.014 0.000 1.588 128 C CB 0.488 28.244 27.740 0.028 0.000 2.514 128 C HN 0.210 nan 8.230 nan 0.000 0.606 129 P HA -0.093 nan 4.420 nan 0.000 0.234 129 P C 0.560 177.902 177.300 0.070 0.000 1.167 129 P CA 1.305 64.423 63.100 0.031 0.000 0.763 129 P CB -0.318 31.450 31.700 0.113 0.000 0.835 130 N N 0.260 119.024 118.700 0.106 0.000 2.327 130 N HA 0.073 4.814 4.740 0.000 0.000 0.231 130 N C -0.215 175.346 175.510 0.084 0.000 1.130 130 N CA -0.241 52.915 53.050 0.177 0.000 0.845 130 N CB 0.078 38.672 38.487 0.179 0.000 1.073 130 N HN 0.007 nan 8.380 nan 0.000 0.496 131 R N 1.129 121.604 120.500 -0.042 0.000 2.513 131 R HA 0.309 4.649 4.340 0.000 0.000 0.283 131 R C 0.007 176.189 176.300 -0.196 0.000 1.535 131 R CA -0.402 55.650 56.100 -0.080 0.000 1.315 131 R CB 0.865 31.133 30.300 -0.054 0.000 1.163 131 R HN 0.174 nan 8.270 nan 0.000 0.573 132 I N 0.341 120.736 120.570 -0.292 0.000 3.518 132 I HA -0.009 4.161 4.170 0.000 0.000 0.260 132 I C 2.067 177.884 176.117 -0.498 0.000 1.148 132 I CA 0.545 61.597 61.300 -0.414 0.000 1.440 132 I CB -0.534 37.039 38.000 -0.712 0.000 1.485 132 I HN 0.154 nan 8.210 nan 0.000 0.456 133 V N 2.818 122.377 119.914 -0.591 0.000 2.332 133 V HA -0.289 3.831 4.120 0.000 0.000 0.248 133 V C 2.698 178.401 176.094 -0.652 0.000 1.055 133 V CA 2.407 64.048 62.300 -1.098 0.000 1.038 133 V CB -1.105 30.326 31.823 -0.653 0.000 0.651 133 V HN 0.598 nan 8.190 nan 0.000 0.450 134 Q N 0.286 119.879 119.800 -0.345 0.000 2.291 134 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 134 Q C 1.948 177.855 176.000 -0.155 0.000 0.976 134 Q CA 1.540 57.221 55.803 -0.205 0.000 0.875 134 Q CB -0.432 28.227 28.738 -0.131 0.000 0.927 134 Q HN 0.542 nan 8.270 nan 0.000 0.450 135 K N 0.732 121.028 120.400 -0.174 0.000 2.439 135 K HA 0.068 4.388 4.320 0.000 0.000 0.197 135 K C 0.646 177.219 176.600 -0.044 0.000 1.041 135 K CA 0.501 56.726 56.287 -0.103 0.000 0.970 135 K CB -0.016 32.417 32.500 -0.112 0.000 0.773 135 K HN 0.454 nan 8.250 nan 0.000 0.479 136 G N 0.683 109.465 108.800 -0.029 0.000 2.795 136 G HA2 -0.223 3.738 3.960 0.000 0.000 0.664 136 G HA3 -0.223 3.738 3.960 0.000 0.000 0.664 136 G C -0.430 174.577 174.900 0.177 0.000 1.381 136 G CA -0.801 44.366 45.100 0.112 0.000 0.853 136 G HN 0.078 nan 8.290 nan 0.000 0.545 137 T N 1.847 116.424 114.554 0.040 0.000 2.867 137 T HA 0.302 4.653 4.350 0.000 0.000 0.297 137 T C 1.368 175.993 174.700 -0.126 0.000 0.989 137 T CA 0.469 62.461 62.100 -0.180 0.000 1.159 137 T CB 1.085 69.631 68.868 -0.537 0.000 0.928 137 T HN 0.517 nan 8.240 nan 0.000 0.538 138 Q N 1.774 121.380 119.800 -0.324 0.000 2.384 138 Q HA 0.092 4.432 4.340 0.000 0.000 0.207 138 Q C -0.402 175.405 176.000 -0.321 0.000 0.904 138 Q CA 0.568 56.155 55.803 -0.360 0.000 0.933 138 Q CB 0.302 28.733 28.738 -0.511 0.000 1.077 138 Q HN 0.704 nan 8.270 nan 0.000 0.522 139 Y N 0.252 120.551 120.300 -0.002 0.000 2.323 139 Y HA 0.300 4.850 4.550 0.000 0.000 0.331 139 Y C 0.629 176.556 175.900 0.044 0.000 1.092 139 Y CA -0.996 57.109 58.100 0.008 0.000 1.150 139 Y CB 1.152 39.596 38.460 -0.026 0.000 1.200 139 Y HN -0.267 nan 8.280 nan 0.000 0.472 140 S N 4.050 119.891 115.700 0.235 0.000 2.531 140 S HA 0.496 4.966 4.470 0.000 0.000 0.279 140 S C -0.340 174.390 174.600 0.217 0.000 1.305 140 S CA -0.459 57.871 58.200 0.217 0.000 1.058 140 S CB -0.057 63.312 63.200 0.281 0.000 0.899 140 S HN 0.435 nan 8.310 nan 0.000 0.493 141 L N 1.804 123.148 121.223 0.202 0.000 2.350 141 L HA 0.671 5.011 4.340 0.000 0.000 0.260 141 L C -0.711 176.283 176.870 0.207 0.000 1.015 141 L CA -0.818 54.125 54.840 0.172 0.000 0.821 141 L CB 2.023 44.162 42.059 0.134 0.000 1.370 141 L HN 0.634 nan 8.230 nan 0.000 0.416 142 C N 2.519 121.935 119.300 0.194 0.000 2.431 142 C HA 0.588 5.048 4.460 0.000 0.000 0.321 142 C C -0.184 174.954 174.990 0.247 0.000 1.202 142 C CA -0.539 58.607 59.018 0.213 0.000 1.398 142 C CB 0.259 28.112 27.740 0.188 0.000 2.047 142 C HN 0.641 nan 8.230 nan 0.000 0.465 143 I N 7.319 127.947 120.570 0.097 0.000 2.379 143 I HA 0.364 4.534 4.170 0.000 0.000 0.290 143 I C 0.032 176.301 176.117 0.254 0.000 1.063 143 I CA 0.312 61.636 61.300 0.039 0.000 1.351 143 I CB 0.059 37.777 38.000 -0.470 0.000 1.410 143 I HN 0.669 nan 8.210 nan 0.000 0.505 144 F N 4.631 124.739 119.950 0.263 0.000 2.603 144 F HA 0.758 5.285 4.527 0.000 0.000 0.317 144 F C -0.397 175.666 175.800 0.439 0.000 1.066 144 F CA -1.518 56.681 58.000 0.332 0.000 0.941 144 F CB 1.027 40.132 39.000 0.174 0.000 1.291 144 F HN 0.167 nan 8.300 nan 0.000 0.472 145 R N 2.178 122.805 120.500 0.211 0.000 2.234 145 R HA 0.334 4.674 4.340 0.000 0.000 0.324 145 R C -0.139 176.061 176.300 -0.166 0.000 1.054 145 R CA -0.005 55.968 56.100 -0.212 0.000 0.912 145 R CB 0.460 30.554 30.300 -0.343 0.000 1.030 145 R HN 0.958 nan 8.270 nan 0.000 0.455 146 T N 0.700 115.056 114.554 -0.329 0.000 2.856 146 T HA 0.050 4.400 4.350 0.000 0.000 0.306 146 T C 1.093 175.773 174.700 -0.034 0.000 1.062 146 T CA 0.054 62.083 62.100 -0.118 0.000 1.083 146 T CB 1.087 69.873 68.868 -0.137 0.000 0.984 146 T HN 0.640 nan 8.240 nan 0.000 0.542 147 S N 0.288 116.012 115.700 0.040 0.000 2.511 147 S HA 0.041 4.512 4.470 0.000 0.000 0.214 147 S C 0.963 175.560 174.600 -0.006 0.000 0.997 147 S CA -0.134 58.079 58.200 0.022 0.000 0.908 147 S CB -0.343 62.889 63.200 0.053 0.000 0.803 147 S HN 0.903 nan 8.310 nan 0.000 0.504 148 N N 0.699 119.391 118.700 -0.013 0.000 2.480 148 N HA 0.311 5.051 4.740 0.000 0.000 0.281 148 N C 0.799 176.284 175.510 -0.042 0.000 1.381 148 N CA 0.113 53.148 53.050 -0.024 0.000 0.903 148 N CB 0.041 38.520 38.487 -0.013 0.000 1.274 148 N HN 0.487 nan 8.380 nan 0.000 0.505 149 G N 0.898 109.662 108.800 -0.060 0.000 2.132 149 G HA2 -0.304 3.657 3.960 0.000 0.000 0.234 149 G HA3 -0.304 3.657 3.960 0.000 0.000 0.234 149 G C 0.541 175.394 174.900 -0.078 0.000 0.989 149 G CA -0.013 45.044 45.100 -0.072 0.000 0.676 149 G HN 0.476 nan 8.290 nan 0.000 0.522 150 R N 0.116 120.565 120.500 -0.085 0.000 2.466 150 R HA 0.451 4.791 4.340 0.000 0.000 0.279 150 R C 1.781 178.023 176.300 -0.097 0.000 0.976 150 R CA 0.639 56.692 56.100 -0.079 0.000 1.081 150 R CB 0.152 30.414 30.300 -0.063 0.000 1.215 150 R HN 1.323 nan 8.270 nan 0.000 0.546 151 G N 1.196 109.901 108.800 -0.159 0.000 2.539 151 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 151 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 151 G C -0.619 174.099 174.900 -0.304 0.000 1.233 151 G CA -0.224 44.728 45.100 -0.247 0.000 0.936 151 G HN 0.340 nan 8.290 nan 0.000 0.571 152 W N 0.952 122.235 121.300 -0.027 0.000 2.170 152 W HA 0.508 5.168 4.660 0.000 0.000 0.336 152 W C 0.934 177.372 176.519 -0.135 0.000 1.283 152 W CA 0.516 57.819 57.345 -0.070 0.000 1.224 152 W CB 0.876 30.428 29.460 0.153 0.000 1.132 152 W HN 0.920 nan 8.180 nan 0.000 0.571 153 G N 0.021 108.732 108.800 -0.149 0.000 2.949 153 G HA2 0.708 4.668 3.960 0.000 0.000 0.285 153 G HA3 0.708 4.668 3.960 0.000 0.000 0.285 153 G C -1.954 172.971 174.900 0.042 0.000 1.395 153 G CA -0.871 44.139 45.100 -0.151 0.000 0.901 153 G HN 0.300 nan 8.290 nan 0.000 0.519 154 V N 0.532 120.652 119.914 0.343 0.000 2.638 154 V HA 0.545 4.666 4.120 0.000 0.000 0.306 154 V C -0.383 176.024 176.094 0.522 0.000 1.052 154 V CA -0.832 61.736 62.300 0.446 0.000 0.885 154 V CB 1.570 33.583 31.823 0.317 0.000 0.999 154 V HN 0.977 nan 8.190 nan 0.000 0.424 155 K N 1.173 121.816 120.400 0.406 0.000 2.340 155 K HA 0.752 5.072 4.320 0.000 0.000 0.244 155 K C -0.499 176.141 176.600 0.066 0.000 0.973 155 K CA -0.608 55.751 56.287 0.121 0.000 0.828 155 K CB 2.125 34.489 32.500 -0.227 0.000 1.226 155 K HN 0.471 nan 8.250 nan 0.000 0.437 156 T N 1.322 115.879 114.554 0.005 0.000 2.889 156 T HA 0.248 4.598 4.350 0.000 0.000 0.291 156 T C 0.796 175.478 174.700 -0.030 0.000 0.995 156 T CA -0.728 61.364 62.100 -0.014 0.000 1.092 156 T CB 0.246 69.059 68.868 -0.091 0.000 0.954 156 T HN 0.609 nan 8.240 nan 0.000 0.506 157 L N 4.339 125.567 121.223 0.008 0.000 2.509 157 L HA 0.253 4.593 4.340 0.000 0.000 0.222 157 L C 0.555 177.413 176.870 -0.019 0.000 1.123 157 L CA -0.092 54.737 54.840 -0.017 0.000 0.856 157 L CB 0.100 42.162 42.059 0.005 0.000 0.985 157 L HN 0.520 nan 8.230 nan 0.000 0.456 158 V N -4.085 115.819 119.914 -0.016 0.000 3.102 158 V HA 0.413 4.533 4.120 0.000 0.000 0.312 158 V C -0.281 175.762 176.094 -0.084 0.000 1.135 158 V CA -1.356 60.935 62.300 -0.016 0.000 1.022 158 V CB 2.018 33.881 31.823 0.066 0.000 1.056 158 V HN 0.008 nan 8.190 nan 0.000 0.436 159 K N 1.395 121.755 120.400 -0.066 0.000 2.382 159 K HA 0.505 4.826 4.320 0.000 0.000 0.275 159 K C -1.006 175.485 176.600 -0.183 0.000 1.009 159 K CA -0.253 55.977 56.287 -0.095 0.000 0.970 159 K CB 0.495 32.970 32.500 -0.042 0.000 0.934 159 K HN 0.738 nan 8.250 nan 0.000 0.479 160 I N 4.440 124.863 120.570 -0.245 0.000 2.418 160 I HA 0.183 4.353 4.170 0.000 0.000 0.287 160 I C -0.378 175.671 176.117 -0.112 0.000 1.008 160 I CA -1.210 59.877 61.300 -0.355 0.000 1.104 160 I CB 1.745 39.403 38.000 -0.569 0.000 1.264 160 I HN 0.519 nan 8.210 nan 0.000 0.438 161 K N 5.420 125.814 120.400 -0.010 0.000 2.440 161 K HA 0.074 4.394 4.320 0.000 0.000 0.270 161 K C 0.213 176.851 176.600 0.063 0.000 0.980 161 K CA -0.117 56.196 56.287 0.044 0.000 0.953 161 K CB 0.302 32.854 32.500 0.087 0.000 0.925 161 K HN 0.572 nan 8.250 nan 0.000 0.497 162 R N 1.212 121.755 120.500 0.073 0.000 2.756 162 R HA 0.056 4.396 4.340 0.000 0.000 0.264 162 R C -0.329 176.060 176.300 0.149 0.000 1.026 162 R CA -0.327 55.832 56.100 0.098 0.000 1.121 162 R CB -0.099 30.253 30.300 0.086 0.000 0.999 162 R HN 0.470 nan 8.270 nan 0.000 0.449 163 M N 0.127 119.844 119.600 0.195 0.000 2.537 163 M HA -0.194 4.286 4.480 0.000 0.000 0.205 163 M C -1.185 175.349 176.300 0.391 0.000 0.450 163 M CA 1.090 56.547 55.300 0.262 0.000 0.553 163 M CB -2.010 30.694 32.600 0.173 0.000 2.046 163 M HN 0.743 nan 8.290 nan 0.000 0.797 164 S N -0.655 115.262 115.700 0.361 0.000 2.578 164 S HA 0.755 5.225 4.470 0.000 0.000 0.301 164 S C -0.473 174.203 174.600 0.126 0.000 1.091 164 S CA -0.814 57.583 58.200 0.327 0.000 1.032 164 S CB 1.385 64.726 63.200 0.235 0.000 1.064 164 S HN 0.308 nan 8.310 nan 0.000 0.508 165 F N 2.838 122.581 119.950 -0.346 0.000 2.543 165 F HA 0.251 4.778 4.527 0.001 0.000 0.375 165 F C 0.728 176.359 175.800 -0.281 0.000 1.075 165 F CA 0.130 57.578 58.000 -0.920 0.000 1.225 165 F CB 0.227 38.743 39.000 -0.807 0.000 1.099 165 F HN 0.302 nan 8.300 nan 0.000 0.561 166 V N 5.966 125.203 119.914 -1.129 0.000 2.721 166 V HA 0.186 4.307 4.120 0.000 0.000 0.236 166 V C 0.396 175.835 176.094 -1.092 0.000 1.116 166 V CA 1.026 62.897 62.300 -0.716 0.000 1.148 166 V CB -0.126 31.519 31.823 -0.297 0.000 0.886 166 V HN 0.815 nan 8.190 nan 0.000 0.490 167 M N -1.457 117.439 119.600 -1.173 0.000 2.732 167 M HA 0.583 5.064 4.480 0.000 0.000 0.272 167 M C -1.725 174.446 176.300 -0.216 0.000 1.203 167 M CA -0.621 54.293 55.300 -0.643 0.000 0.841 167 M CB 2.412 34.854 32.600 -0.262 0.000 1.685 167 M HN -0.068 nan 8.290 nan 0.000 0.492 168 E N 0.634 120.877 120.200 0.072 0.000 2.283 168 E HA 0.339 4.689 4.350 0.000 0.000 0.267 168 E C -1.917 174.695 176.600 0.020 0.000 1.045 168 E CA -0.639 55.821 56.400 0.099 0.000 0.884 168 E CB 1.767 31.486 29.700 0.031 0.000 1.106 168 E HN 0.564 nan 8.360 nan 0.000 0.408 169 Y N 1.934 122.169 120.300 -0.108 0.000 2.350 169 Y HA 0.306 4.856 4.550 0.000 0.000 0.340 169 Y C -0.343 175.528 175.900 -0.048 0.000 1.006 169 Y CA -0.386 57.646 58.100 -0.114 0.000 1.166 169 Y CB 0.596 38.876 38.460 -0.300 0.000 1.168 169 Y HN 0.250 nan 8.280 nan 0.000 0.502 170 V N 3.196 123.036 119.914 -0.124 0.000 3.130 170 V HA 1.096 5.217 4.120 0.000 0.000 0.310 170 V C -0.450 175.685 176.094 0.068 0.000 1.158 170 V CA -0.015 62.340 62.300 0.092 0.000 1.029 170 V CB 1.621 33.428 31.823 -0.026 0.000 1.057 170 V HN 1.039 nan 8.190 nan 0.000 0.436 171 G N 1.014 109.932 108.800 0.196 0.000 2.325 171 G HA2 0.374 4.334 3.960 0.000 0.000 0.295 171 G HA3 0.374 4.334 3.960 0.000 0.000 0.295 171 G C -1.351 173.616 174.900 0.111 0.000 1.274 171 G CA -0.687 44.505 45.100 0.153 0.000 0.857 171 G HN 0.954 nan 8.290 nan 0.000 0.499 172 E N -0.703 119.556 120.200 0.099 0.000 2.392 172 E HA 0.362 4.712 4.350 0.000 0.000 0.264 172 E C -0.393 176.179 176.600 -0.047 0.000 1.024 172 E CA -0.104 56.301 56.400 0.008 0.000 0.903 172 E CB 1.839 31.570 29.700 0.050 0.000 0.963 172 E HN 0.208 nan 8.360 nan 0.000 0.432 173 V N 5.624 125.457 119.914 -0.134 0.000 2.333 173 V HA 0.313 4.434 4.120 0.000 0.000 0.274 173 V C 0.274 176.338 176.094 -0.050 0.000 1.028 173 V CA -0.265 61.918 62.300 -0.196 0.000 0.851 173 V CB -0.071 31.512 31.823 -0.400 0.000 1.000 173 V HN 0.473 nan 8.190 nan 0.000 0.456 174 I N 1.859 122.466 120.570 0.061 0.000 3.206 174 I HA 0.786 4.956 4.170 0.000 0.000 0.313 174 I C 0.454 176.725 176.117 0.256 0.000 1.103 174 I CA -0.741 60.638 61.300 0.132 0.000 0.985 174 I CB 2.432 40.492 38.000 0.100 0.000 1.240 174 I HN 0.552 nan 8.210 nan 0.000 0.464 175 T N -0.754 113.926 114.554 0.209 0.000 2.860 175 T HA 0.072 4.422 4.350 0.000 0.000 0.299 175 T C 1.028 175.755 174.700 0.044 0.000 1.045 175 T CA 0.152 62.310 62.100 0.098 0.000 1.071 175 T CB 1.389 70.252 68.868 -0.008 0.000 0.985 175 T HN 0.735 nan 8.240 nan 0.000 0.537 176 S N -0.318 115.366 115.700 -0.028 0.000 2.419 176 S HA -0.148 4.322 4.470 0.000 0.000 0.233 176 S C 1.851 176.443 174.600 -0.015 0.000 1.016 176 S CA 1.598 59.793 58.200 -0.009 0.000 0.974 176 S CB -0.649 62.530 63.200 -0.035 0.000 0.786 176 S HN 0.869 nan 8.310 nan 0.000 0.492 177 E N 0.538 120.719 120.200 -0.031 0.000 2.051 177 E HA -0.181 4.169 4.350 0.000 0.000 0.192 177 E C 1.924 178.519 176.600 -0.008 0.000 0.991 177 E CA 1.402 57.788 56.400 -0.023 0.000 0.799 177 E CB -0.181 29.502 29.700 -0.028 0.000 0.748 177 E HN 0.656 nan 8.360 nan 0.000 0.449 178 E N 0.269 120.474 120.200 0.009 0.000 2.097 178 E HA -0.248 4.102 4.350 0.000 0.000 0.196 178 E C 2.063 178.668 176.600 0.009 0.000 1.000 178 E CA 1.039 57.452 56.400 0.021 0.000 0.804 178 E CB -0.206 29.521 29.700 0.045 0.000 0.740 178 E HN 0.356 nan 8.360 nan 0.000 0.454 179 A N 1.668 124.500 122.820 0.020 0.000 1.877 179 A HA -0.236 4.084 4.320 0.000 0.000 0.216 179 A C 2.169 179.730 177.584 -0.039 0.000 1.186 179 A CA 1.345 53.390 52.037 0.014 0.000 0.620 179 A CB -0.406 18.632 19.000 0.063 0.000 0.822 179 A HN 0.152 nan 8.150 nan 0.000 0.443 180 E N 0.030 120.212 120.200 -0.030 0.000 2.049 180 E HA -0.280 4.070 4.350 0.000 0.000 0.198 180 E C 2.248 178.793 176.600 -0.091 0.000 1.007 180 E CA 1.861 58.228 56.400 -0.054 0.000 0.809 180 E CB -0.195 29.480 29.700 -0.043 0.000 0.749 180 E HN 0.437 nan 8.360 nan 0.000 0.450 181 R N 0.746 121.206 120.500 -0.066 0.000 2.075 181 R HA -0.021 4.320 4.340 0.000 0.000 0.232 181 R C 2.505 178.769 176.300 -0.060 0.000 1.126 181 R CA 1.591 57.659 56.100 -0.053 0.000 0.963 181 R CB -0.300 30.011 30.300 0.018 0.000 0.858 181 R HN 0.089 nan 8.270 nan 0.000 0.435 182 R N -0.887 119.550 120.500 -0.105 0.000 2.083 182 R HA -0.073 4.267 4.340 0.000 0.000 0.237 182 R C 2.279 178.216 176.300 -0.604 0.000 1.137 182 R CA 1.519 57.447 56.100 -0.287 0.000 0.951 182 R CB -0.811 29.267 30.300 -0.370 0.000 0.851 182 R HN 0.462 nan 8.270 nan 0.000 0.434 183 G N 1.240 109.760 108.800 -0.466 0.000 2.450 183 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 183 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 183 G C 1.250 176.035 174.900 -0.192 0.000 1.130 183 G CA 0.426 45.343 45.100 -0.305 0.000 0.760 183 G HN 0.350 nan 8.290 nan 0.000 0.557 184 Q N -0.323 119.300 119.800 -0.295 0.000 2.197 184 Q HA -0.118 4.223 4.340 0.000 0.000 0.207 184 Q C 1.730 177.427 176.000 -0.505 0.000 0.984 184 Q CA 1.028 56.558 55.803 -0.454 0.000 0.869 184 Q CB -0.311 27.981 28.738 -0.743 0.000 0.906 184 Q HN 0.653 nan 8.270 nan 0.000 0.426 185 F N -1.284 118.657 119.950 -0.014 0.000 2.693 185 F HA 0.165 4.692 4.527 0.000 0.000 0.303 185 F C 0.217 176.163 175.800 0.244 0.000 1.097 185 F CA -0.371 57.676 58.000 0.079 0.000 1.330 185 F CB 0.248 39.287 39.000 0.065 0.000 1.067 185 F HN -0.095 nan 8.300 nan 0.000 0.565 186 Y N 1.772 122.165 120.300 0.155 0.000 2.334 186 Y HA 0.274 4.824 4.550 0.000 0.000 0.328 186 Y C 0.631 176.583 175.900 0.087 0.000 1.130 186 Y CA -2.386 55.796 58.100 0.138 0.000 1.163 186 Y CB 0.409 38.947 38.460 0.131 0.000 1.207 186 Y HN 0.108 nan 8.280 nan 0.000 0.471 187 D N 0.236 120.766 120.400 0.217 0.000 2.414 187 D HA 0.007 4.647 4.640 0.000 0.000 0.259 187 D C 0.564 176.916 176.300 0.087 0.000 1.269 187 D CA -0.191 53.879 54.000 0.117 0.000 1.028 187 D CB 0.485 41.331 40.800 0.078 0.000 1.093 187 D HN 0.296 nan 8.370 nan 0.000 0.545 188 N N -0.573 118.151 118.700 0.041 0.000 2.104 188 N HA -0.193 4.547 4.740 0.000 0.000 0.190 188 N C 1.456 176.943 175.510 -0.037 0.000 1.024 188 N CA 1.466 54.523 53.050 0.011 0.000 0.853 188 N CB -0.314 38.174 38.487 0.001 0.000 1.008 188 N HN 0.579 nan 8.380 nan 0.000 0.424 189 K N 0.059 120.420 120.400 -0.064 0.000 2.032 189 K HA -0.100 4.221 4.320 0.000 0.000 0.209 189 K C 2.001 178.414 176.600 -0.312 0.000 1.048 189 K CA 1.602 57.778 56.287 -0.185 0.000 0.927 189 K CB -0.502 31.932 32.500 -0.109 0.000 0.712 189 K HN 0.221 nan 8.250 nan 0.000 0.441 190 G N 1.578 110.312 108.800 -0.110 0.000 2.418 190 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 190 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 190 G C 1.459 176.390 174.900 0.053 0.000 1.158 190 G CA 0.696 45.712 45.100 -0.141 0.000 0.771 190 G HN 0.221 nan 8.290 nan 0.000 0.545 191 I N 2.372 123.039 120.570 0.162 0.000 2.264 191 I HA -0.173 3.997 4.170 0.000 0.000 0.248 191 I C 3.154 179.295 176.117 0.040 0.000 1.111 191 I CA 1.999 63.415 61.300 0.193 0.000 1.382 191 I CB -1.454 36.616 38.000 0.116 0.000 1.060 191 I HN 0.375 nan 8.210 nan 0.000 0.418 192 T N -1.618 112.849 114.554 -0.145 0.000 2.929 192 T HA -0.213 4.137 4.350 0.000 0.000 0.271 192 T C 1.643 176.190 174.700 -0.255 0.000 1.085 192 T CA 1.031 62.954 62.100 -0.295 0.000 1.125 192 T CB -0.690 67.938 68.868 -0.401 0.000 0.874 192 T HN 0.265 nan 8.240 nan 0.000 0.494 193 Y N 1.183 121.508 120.300 0.041 0.000 2.529 193 Y HA 0.444 4.994 4.550 0.000 0.000 0.290 193 Y C 1.022 177.098 175.900 0.294 0.000 1.177 193 Y CA -0.861 57.341 58.100 0.170 0.000 1.305 193 Y CB -0.413 38.107 38.460 0.101 0.000 1.047 193 Y HN 0.232 nan 8.280 nan 0.000 0.522 194 L N 0.364 121.791 121.223 0.340 0.000 2.290 194 L HA 0.203 4.543 4.340 0.000 0.000 0.284 194 L C -0.862 176.137 176.870 0.217 0.000 1.078 194 L CA -0.029 54.990 54.840 0.298 0.000 0.815 194 L CB 0.643 42.839 42.059 0.228 0.000 1.162 194 L HN 0.078 nan 8.230 nan 0.000 0.435 195 F N 2.957 122.954 119.950 0.078 0.000 2.610 195 F HA 0.294 4.821 4.527 0.000 0.000 0.355 195 F C -0.196 175.610 175.800 0.010 0.000 1.140 195 F CA -1.161 56.810 58.000 -0.047 0.000 1.037 195 F CB 0.995 39.827 39.000 -0.280 0.000 1.287 195 F HN 0.432 nan 8.300 nan 0.000 0.457 196 D N 6.132 126.667 120.400 0.224 0.000 2.425 196 D HA 0.109 4.749 4.640 0.000 0.000 0.247 196 D C 0.356 176.860 176.300 0.341 0.000 1.147 196 D CA 0.418 54.547 54.000 0.216 0.000 0.879 196 D CB 1.638 42.490 40.800 0.088 0.000 1.179 196 D HN 0.561 nan 8.370 nan 0.000 0.456 197 L N 2.901 124.294 121.223 0.284 0.000 2.583 197 L HA 0.079 4.419 4.340 0.000 0.000 0.239 197 L C 0.675 177.704 176.870 0.264 0.000 1.347 197 L CA -0.246 54.764 54.840 0.283 0.000 1.246 197 L CB -0.382 41.819 42.059 0.237 0.000 1.496 197 L HN 0.274 nan 8.230 nan 0.000 0.413 198 D N -2.051 118.492 120.400 0.238 0.000 2.358 198 D HA -0.152 4.489 4.640 0.000 0.000 0.224 198 D C 1.530 177.948 176.300 0.197 0.000 1.123 198 D CA -0.437 53.668 54.000 0.174 0.000 0.833 198 D CB 0.011 40.872 40.800 0.102 0.000 0.946 198 D HN 0.343 nan 8.370 nan 0.000 0.505 199 Y N 1.812 122.197 120.300 0.142 0.000 2.040 199 Y HA -0.228 4.322 4.550 0.000 0.000 0.275 199 Y C 1.178 177.157 175.900 0.133 0.000 1.171 199 Y CA 2.080 60.266 58.100 0.144 0.000 1.123 199 Y CB 0.138 38.713 38.460 0.191 0.000 0.963 199 Y HN 0.081 nan 8.280 nan 0.000 0.493 200 E N -0.822 119.335 120.200 -0.071 0.000 2.759 200 E HA 0.220 4.570 4.350 0.000 0.000 0.220 200 E C -0.637 175.955 176.600 -0.014 0.000 0.974 200 E CA 0.159 56.446 56.400 -0.188 0.000 1.148 200 E CB 0.724 30.259 29.700 -0.275 0.000 1.059 200 E HN 0.129 nan 8.360 nan 0.000 0.493 201 S N 0.587 116.321 115.700 0.058 0.000 2.543 201 S HA 0.103 4.573 4.470 0.000 0.000 0.274 201 S C -1.146 173.482 174.600 0.047 0.000 1.149 201 S CA -0.675 57.557 58.200 0.053 0.000 0.866 201 S CB 1.142 64.401 63.200 0.098 0.000 1.111 201 S HN 0.183 nan 8.310 nan 0.000 0.457 202 D N 1.705 122.102 120.400 -0.005 0.000 2.342 202 D HA 0.166 4.807 4.640 0.000 0.000 0.221 202 D C 0.914 177.161 176.300 -0.087 0.000 1.101 202 D CA 0.038 54.024 54.000 -0.023 0.000 0.837 202 D CB 0.177 40.957 40.800 -0.033 0.000 0.938 202 D HN 0.609 nan 8.370 nan 0.000 0.508 203 E N -0.721 119.380 120.200 -0.165 0.000 2.051 203 E HA 0.033 4.383 4.350 0.000 0.000 0.189 203 E C -0.180 176.072 176.600 -0.579 0.000 0.979 203 E CA 0.691 56.800 56.400 -0.484 0.000 0.803 203 E CB 0.218 29.431 29.700 -0.812 0.000 0.761 203 E HN 0.239 nan 8.360 nan 0.000 0.451 204 F N -0.399 119.575 119.950 0.041 0.000 2.556 204 F HA 0.391 4.918 4.527 0.000 0.000 0.327 204 F C 0.044 175.867 175.800 0.039 0.000 1.059 204 F CA -0.689 57.326 58.000 0.025 0.000 0.953 204 F CB 2.076 41.077 39.000 0.002 0.000 1.227 204 F HN -0.381 nan 8.300 nan 0.000 0.478 205 T N 1.137 115.831 114.554 0.232 0.000 2.952 205 T HA 0.480 4.831 4.350 0.000 0.000 0.305 205 T C -1.146 173.629 174.700 0.126 0.000 1.064 205 T CA -0.633 61.572 62.100 0.175 0.000 1.008 205 T CB 1.951 70.909 68.868 0.148 0.000 1.078 205 T HN 0.286 nan 8.240 nan 0.000 0.459 206 V N 2.989 122.988 119.914 0.143 0.000 2.432 206 V HA 0.391 4.512 4.120 0.000 0.000 0.275 206 V C -0.168 176.095 176.094 0.282 0.000 1.043 206 V CA -0.436 61.941 62.300 0.127 0.000 0.925 206 V CB 1.348 33.254 31.823 0.139 0.000 0.985 206 V HN 0.822 nan 8.190 nan 0.000 0.466 207 D N 4.161 124.713 120.400 0.253 0.000 2.453 207 D HA 0.509 5.149 4.640 0.000 0.000 0.238 207 D C 0.441 176.930 176.300 0.314 0.000 1.088 207 D CA -0.428 53.772 54.000 0.333 0.000 0.854 207 D CB 1.854 42.844 40.800 0.316 0.000 1.076 207 D HN 0.557 nan 8.370 nan 0.000 0.533 208 A N 3.183 126.224 122.820 0.368 0.000 2.337 208 A HA 0.419 4.740 4.320 0.000 0.000 0.227 208 A C 1.808 179.438 177.584 0.076 0.000 1.259 208 A CA 0.610 52.794 52.037 0.244 0.000 0.870 208 A CB -0.116 18.998 19.000 0.190 0.000 0.927 208 A HN 0.571 nan 8.150 nan 0.000 0.497 209 A N 0.549 123.374 122.820 0.008 0.000 1.933 209 A HA -0.144 4.177 4.320 0.000 0.000 0.218 209 A C 2.269 179.720 177.584 -0.222 0.000 1.175 209 A CA 1.653 53.453 52.037 -0.395 0.000 0.628 209 A CB -0.200 18.695 19.000 -0.174 0.000 0.814 209 A HN 0.545 nan 8.150 nan 0.000 0.444 210 R N -3.377 117.097 120.500 -0.042 0.000 2.225 210 R HA 0.213 4.554 4.340 0.000 0.000 0.194 210 R C -0.600 175.455 176.300 -0.407 0.000 0.949 210 R CA 0.138 56.147 56.100 -0.153 0.000 1.088 210 R CB 0.331 30.599 30.300 -0.054 0.000 1.106 210 R HN 0.506 nan 8.270 nan 0.000 0.566 211 Y N 0.155 120.426 120.300 -0.049 0.000 2.328 211 Y HA 0.624 5.175 4.550 0.000 0.000 0.336 211 Y C 0.482 176.298 175.900 -0.141 0.000 0.960 211 Y CA -0.695 57.310 58.100 -0.158 0.000 1.134 211 Y CB 2.328 40.748 38.460 -0.066 0.000 1.166 211 Y HN 0.058 nan 8.280 nan 0.000 0.464 212 G N 2.055 110.767 108.800 -0.147 0.000 2.600 212 G HA2 0.384 4.344 3.960 0.000 0.000 0.293 212 G HA3 0.384 4.344 3.960 0.000 0.000 0.293 212 G C -1.462 173.325 174.900 -0.189 0.000 1.408 212 G CA -1.049 44.036 45.100 -0.025 0.000 0.782 212 G HN 0.545 nan 8.290 nan 0.000 0.482 213 N N -2.146 116.444 118.700 -0.183 0.000 2.992 213 N HA 0.362 5.102 4.740 0.000 0.000 0.338 213 N C 1.797 177.446 175.510 0.231 0.000 1.376 213 N CA 0.579 53.418 53.050 -0.351 0.000 0.778 213 N CB 0.124 38.385 38.487 -0.376 0.000 1.232 213 N HN 1.021 nan 8.380 nan 0.000 0.581 214 V N -1.978 118.156 119.914 0.368 0.000 2.594 214 V HA -0.168 3.952 4.120 0.000 0.000 0.253 214 V C 2.132 178.438 176.094 0.353 0.000 1.069 214 V CA 2.254 64.818 62.300 0.441 0.000 1.082 214 V CB -1.691 30.319 31.823 0.312 0.000 0.680 214 V HN 0.748 nan 8.190 nan 0.000 0.469 215 S N 0.551 116.353 115.700 0.171 0.000 2.440 215 S HA -0.350 4.121 4.470 0.000 0.000 0.238 215 S C 1.909 176.590 174.600 0.135 0.000 1.010 215 S CA 1.715 59.991 58.200 0.126 0.000 0.972 215 S CB -1.206 61.943 63.200 -0.084 0.000 0.774 215 S HN 0.876 nan 8.310 nan 0.000 0.501 216 H N 0.595 119.624 119.070 -0.067 0.000 2.457 216 H HA 0.006 4.562 4.556 0.000 0.000 0.297 216 H C 0.779 175.940 175.328 -0.278 0.000 1.092 216 H CA 1.773 57.693 56.048 -0.214 0.000 1.309 216 H CB -0.265 29.203 29.762 -0.489 0.000 1.382 216 H HN 0.568 nan 8.280 nan 0.000 0.535 217 F N -0.578 119.500 119.950 0.214 0.000 2.678 217 F HA 0.222 4.749 4.527 0.000 0.000 0.305 217 F C 0.324 176.258 175.800 0.223 0.000 1.090 217 F CA -0.301 57.812 58.000 0.188 0.000 1.272 217 F CB 0.552 39.650 39.000 0.162 0.000 1.060 217 F HN -0.111 nan 8.300 nan 0.000 0.576 218 V N 1.746 121.908 119.914 0.415 0.000 2.508 218 V HA 0.023 4.143 4.120 0.000 0.000 0.281 218 V C 0.187 176.523 176.094 0.405 0.000 1.041 218 V CA -0.491 62.066 62.300 0.429 0.000 1.016 218 V CB 0.156 32.311 31.823 0.553 0.000 0.984 218 V HN 0.262 nan 8.190 nan 0.000 0.478 219 N N 2.188 121.032 118.700 0.241 0.000 2.445 219 N HA 0.261 5.001 4.740 0.000 0.000 0.264 219 N C -0.236 175.141 175.510 -0.222 0.000 1.227 219 N CA -0.661 52.426 53.050 0.062 0.000 0.963 219 N CB 0.554 39.042 38.487 0.003 0.000 1.188 219 N HN 0.808 nan 8.380 nan 0.000 0.491 220 H N -0.168 118.386 119.070 -0.859 0.000 2.683 220 H HA 0.320 4.876 4.556 0.000 0.000 0.339 220 H C -0.759 174.274 175.328 -0.491 0.000 1.081 220 H CA 0.170 55.543 56.048 -1.124 0.000 1.432 220 H CB 0.696 29.499 29.762 -1.599 0.000 1.462 220 H HN 0.267 nan 8.280 nan 0.000 0.557 221 S N 2.842 117.883 115.700 -1.098 0.000 2.570 221 S HA 0.263 4.733 4.470 0.000 0.000 0.286 221 S C 0.455 174.555 174.600 -0.834 0.000 1.099 221 S CA -0.766 56.979 58.200 -0.758 0.000 0.913 221 S CB 0.827 63.840 63.200 -0.311 0.000 1.085 221 S HN 0.860 nan 8.310 nan 0.000 0.480 222 C N 1.589 120.663 119.300 -0.378 0.000 2.539 222 C HA 0.300 4.760 4.460 0.000 0.000 0.268 222 C C 0.741 175.677 174.990 -0.089 0.000 1.395 222 C CA 0.048 58.986 59.018 -0.135 0.000 1.757 222 C CB -1.190 26.547 27.740 -0.005 0.000 1.851 222 C HN 0.837 nan 8.230 nan 0.000 0.545 223 D N 0.791 121.130 120.400 -0.102 0.000 2.443 223 D HA 0.258 4.898 4.640 0.000 0.000 0.281 223 D C -2.363 173.908 176.300 -0.050 0.000 1.210 223 D CA -1.329 52.641 54.000 -0.051 0.000 0.875 223 D CB 0.832 41.615 40.800 -0.028 0.000 1.125 223 D HN 0.208 nan 8.370 nan 0.000 0.503 224 P HA 0.245 nan 4.420 nan 0.000 0.278 224 P C 0.159 177.487 177.300 0.048 0.000 1.266 224 P CA -0.362 62.730 63.100 -0.013 0.000 0.807 224 P CB 1.043 32.753 31.700 0.016 0.000 1.094 225 N N -0.195 118.550 118.700 0.075 0.000 2.205 225 N HA 0.141 4.881 4.740 0.000 0.000 0.201 225 N C -0.086 175.501 175.510 0.130 0.000 1.128 225 N CA 0.114 53.216 53.050 0.087 0.000 0.867 225 N CB -0.145 38.376 38.487 0.058 0.000 0.996 225 N HN 0.271 nan 8.380 nan 0.000 0.503 226 L N -0.321 121.011 121.223 0.181 0.000 2.354 226 L HA 0.547 4.888 4.340 0.000 0.000 0.264 226 L C -0.759 176.264 176.870 0.256 0.000 1.008 226 L CA -0.933 54.043 54.840 0.226 0.000 0.819 226 L CB 2.384 44.588 42.059 0.241 0.000 1.339 226 L HN 0.056 nan 8.230 nan 0.000 0.420 227 Q N 0.847 120.804 119.800 0.262 0.000 2.315 227 Q HA 0.498 4.839 4.340 0.000 0.000 0.273 227 Q C -1.765 174.351 176.000 0.193 0.000 1.053 227 Q CA -0.627 55.295 55.803 0.198 0.000 0.817 227 Q CB 2.759 31.619 28.738 0.204 0.000 1.326 227 Q HN 0.416 nan 8.270 nan 0.000 0.423 228 V N 4.324 124.270 119.914 0.054 0.000 2.614 228 V HA 0.349 4.470 4.120 0.000 0.000 0.291 228 V C -0.587 175.397 176.094 -0.184 0.000 1.049 228 V CA 0.499 62.828 62.300 0.049 0.000 1.038 228 V CB 0.243 32.126 31.823 0.100 0.000 0.980 228 V HN 0.631 nan 8.190 nan 0.000 0.481 229 F N 2.504 122.518 119.950 0.106 0.000 2.576 229 F HA 0.471 4.998 4.527 0.001 0.000 0.313 229 F C 0.409 176.152 175.800 -0.094 0.000 1.078 229 F CA -0.841 57.150 58.000 -0.014 0.000 0.921 229 F CB 1.779 40.728 39.000 -0.085 0.000 1.232 229 F HN 0.374 nan 8.300 nan 0.000 0.459 230 N N 1.453 120.115 118.700 -0.064 0.000 2.518 230 N HA 0.560 5.301 4.740 0.000 0.000 0.283 230 N C -1.307 173.910 175.510 -0.488 0.000 1.119 230 N CA -0.156 52.675 53.050 -0.365 0.000 0.983 230 N CB 2.135 40.228 38.487 -0.657 0.000 1.139 230 N HN 0.208 nan 8.380 nan 0.000 0.465 231 V N 2.454 121.934 119.914 -0.723 0.000 2.638 231 V HA 0.499 4.619 4.120 0.000 0.000 0.306 231 V C -1.077 174.427 176.094 -0.985 0.000 1.052 231 V CA -0.755 61.169 62.300 -0.627 0.000 0.885 231 V CB 1.226 32.875 31.823 -0.289 0.000 0.999 231 V HN 0.424 nan 8.190 nan 0.000 0.424 232 F N 4.286 124.035 119.950 -0.336 0.000 2.460 232 F HA 0.668 5.195 4.527 0.000 0.000 0.341 232 F C 0.471 176.185 175.800 -0.144 0.000 1.130 232 F CA -0.416 57.412 58.000 -0.287 0.000 0.962 232 F CB 1.458 40.114 39.000 -0.572 0.000 1.171 232 F HN 0.294 nan 8.300 nan 0.000 0.436 233 I N 0.941 121.548 120.570 0.061 0.000 4.987 233 I HA 0.071 4.241 4.170 0.000 0.000 0.240 233 I C 1.248 177.418 176.117 0.089 0.000 0.946 233 I CA -0.162 61.171 61.300 0.054 0.000 2.026 233 I CB 0.134 38.123 38.000 -0.019 0.000 1.509 233 I HN 0.380 nan 8.210 nan 0.000 0.472 234 D N 0.840 121.271 120.400 0.053 0.000 2.194 234 D HA -0.046 4.594 4.640 0.000 0.000 0.204 234 D C 0.519 176.868 176.300 0.082 0.000 0.964 234 D CA 0.798 54.830 54.000 0.054 0.000 0.846 234 D CB -0.271 40.540 40.800 0.019 0.000 0.962 234 D HN 0.184 nan 8.370 nan 0.000 0.490 235 N N 0.422 119.186 118.700 0.107 0.000 2.529 235 N HA 0.099 4.839 4.740 0.000 0.000 0.278 235 N C 0.447 176.107 175.510 0.250 0.000 1.146 235 N CA -0.057 53.086 53.050 0.155 0.000 0.980 235 N CB 0.957 39.539 38.487 0.159 0.000 1.124 235 N HN -0.124 nan 8.380 nan 0.000 0.458 236 L N 0.456 121.791 121.223 0.187 0.000 2.817 236 L HA 0.266 4.607 4.340 0.000 0.000 0.248 236 L C 0.045 176.933 176.870 0.030 0.000 1.133 236 L CA -0.164 54.749 54.840 0.121 0.000 0.935 236 L CB 0.121 42.254 42.059 0.123 0.000 1.266 236 L HN 0.581 nan 8.230 nan 0.000 0.535 237 D N 1.315 121.789 120.400 0.124 0.000 2.338 237 D HA -0.006 4.635 4.640 0.000 0.000 0.255 237 D C 1.347 177.790 176.300 0.238 0.000 1.237 237 D CA 0.143 54.225 54.000 0.136 0.000 0.883 237 D CB 1.525 42.409 40.800 0.141 0.000 1.087 237 D HN 0.110 nan 8.370 nan 0.000 0.485 238 T N 1.364 116.025 114.554 0.178 0.000 3.163 238 T HA -0.007 4.343 4.350 0.000 0.000 0.260 238 T C 1.527 176.492 174.700 0.442 0.000 1.156 238 T CA 0.369 62.681 62.100 0.352 0.000 1.072 238 T CB -0.022 68.987 68.868 0.235 0.000 0.937 238 T HN 0.338 nan 8.240 nan 0.000 0.528 239 R N 0.235 120.940 120.500 0.341 0.000 2.189 239 R HA 0.268 4.608 4.340 0.000 0.000 0.218 239 R C 0.608 177.150 176.300 0.402 0.000 1.074 239 R CA 0.645 56.970 56.100 0.375 0.000 0.991 239 R CB -0.129 30.429 30.300 0.430 0.000 0.883 239 R HN 0.396 nan 8.270 nan 0.000 0.457 240 L N 1.638 123.064 121.223 0.338 0.000 2.913 240 L HA 0.308 4.648 4.340 0.000 0.000 0.283 240 L C -2.332 174.677 176.870 0.231 0.000 1.336 240 L CA -1.783 53.181 54.840 0.207 0.000 0.815 240 L CB 1.257 43.342 42.059 0.043 0.000 1.188 240 L HN -0.140 nan 8.230 nan 0.000 0.551 241 P HA 0.123 nan 4.420 nan 0.000 0.272 241 P C -0.419 176.824 177.300 -0.095 0.000 1.223 241 P CA -0.198 62.735 63.100 -0.278 0.000 0.784 241 P CB 0.906 32.358 31.700 -0.413 0.000 0.923 242 R N 1.332 121.654 120.500 -0.296 0.000 2.531 242 R HA 0.467 4.807 4.340 0.000 0.000 0.273 242 R C 0.083 176.237 176.300 -0.244 0.000 1.070 242 R CA -0.670 55.252 56.100 -0.297 0.000 1.112 242 R CB 0.459 30.512 30.300 -0.413 0.000 1.049 242 R HN 0.449 nan 8.270 nan 0.000 0.508 243 I N 1.737 122.198 120.570 -0.181 0.000 2.378 243 I HA 0.365 4.535 4.170 0.000 0.000 0.291 243 I C -0.097 176.015 176.117 -0.009 0.000 0.992 243 I CA -0.483 60.735 61.300 -0.136 0.000 1.154 243 I CB 1.364 39.158 38.000 -0.343 0.000 1.315 243 I HN 0.651 nan 8.210 nan 0.000 0.448 244 A N 7.571 130.479 122.820 0.146 0.000 2.350 244 A HA 0.846 5.166 4.320 0.000 0.000 0.324 244 A C -0.814 177.020 177.584 0.417 0.000 1.118 244 A CA -0.583 51.672 52.037 0.364 0.000 0.783 244 A CB 1.309 20.645 19.000 0.560 0.000 1.236 244 A HN 0.670 nan 8.150 nan 0.000 0.457 245 L N 2.113 123.498 121.223 0.270 0.000 2.280 245 L HA 0.499 4.839 4.340 0.000 0.000 0.287 245 L C -1.190 175.768 176.870 0.147 0.000 1.023 245 L CA -0.050 54.915 54.840 0.207 0.000 0.819 245 L CB 0.830 42.912 42.059 0.037 0.000 1.212 245 L HN 0.678 nan 8.230 nan 0.000 0.420 246 F N 0.637 120.739 119.950 0.254 0.000 2.492 246 F HA 0.356 4.883 4.527 0.000 0.000 0.327 246 F C 0.867 176.778 175.800 0.185 0.000 1.079 246 F CA -0.595 57.548 58.000 0.239 0.000 0.967 246 F CB 2.157 41.342 39.000 0.309 0.000 1.169 246 F HN 0.464 nan 8.300 nan 0.000 0.472 247 S N -0.464 115.398 115.700 0.270 0.000 2.572 247 S HA 0.081 4.551 4.470 0.000 0.000 0.279 247 S C 0.824 175.564 174.600 0.235 0.000 1.341 247 S CA 0.026 58.341 58.200 0.191 0.000 1.043 247 S CB 1.086 64.343 63.200 0.095 0.000 0.887 247 S HN 0.833 nan 8.310 nan 0.000 0.516 248 T N -1.062 113.599 114.554 0.177 0.000 3.044 248 T HA 0.271 4.621 4.350 0.000 0.000 0.250 248 T C 0.500 175.270 174.700 0.116 0.000 1.081 248 T CA -0.203 61.993 62.100 0.161 0.000 1.040 248 T CB -0.487 68.461 68.868 0.133 0.000 0.962 248 T HN 0.997 nan 8.240 nan 0.000 0.506 249 R N -0.886 119.671 120.500 0.096 0.000 2.752 249 R HA 0.448 4.788 4.340 0.000 0.000 0.277 249 R C -1.577 174.752 176.300 0.049 0.000 1.024 249 R CA -0.981 55.160 56.100 0.067 0.000 0.866 249 R CB -0.149 30.182 30.300 0.051 0.000 1.278 249 R HN -0.126 nan 8.270 nan 0.000 0.473 250 T N 1.732 116.306 114.554 0.033 0.000 2.867 250 T HA 0.248 4.598 4.350 0.000 0.000 0.297 250 T C 0.186 174.883 174.700 -0.006 0.000 0.989 250 T CA 0.245 62.352 62.100 0.011 0.000 1.159 250 T CB -0.089 68.785 68.868 0.011 0.000 0.928 250 T HN 0.241 nan 8.240 nan 0.000 0.538 251 I N 4.208 124.757 120.570 -0.035 0.000 2.378 251 I HA 0.271 4.441 4.170 0.000 0.000 0.291 251 I C 0.381 176.458 176.117 -0.066 0.000 0.992 251 I CA -0.979 60.292 61.300 -0.049 0.000 1.154 251 I CB 1.221 39.179 38.000 -0.070 0.000 1.315 251 I HN 0.506 nan 8.210 nan 0.000 0.448 252 N N 4.316 122.987 118.700 -0.050 0.000 2.525 252 N HA 0.294 5.035 4.740 0.000 0.000 0.271 252 N C 0.041 175.511 175.510 -0.066 0.000 1.194 252 N CA -0.354 52.666 53.050 -0.051 0.000 0.964 252 N CB 1.312 39.776 38.487 -0.038 0.000 1.126 252 N HN 0.700 nan 8.380 nan 0.000 0.452 253 A N 0.538 123.320 122.820 -0.063 0.000 2.598 253 A HA 0.328 4.648 4.320 0.000 0.000 0.239 253 A C 1.429 178.966 177.584 -0.077 0.000 1.032 253 A CA 0.917 52.914 52.037 -0.066 0.000 0.760 253 A CB -0.854 18.114 19.000 -0.052 0.000 0.946 253 A HN 0.992 nan 8.150 nan 0.000 0.512 254 G N 1.202 109.944 108.800 -0.095 0.000 2.217 254 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 254 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 254 G C 0.223 175.032 174.900 -0.151 0.000 0.990 254 G CA 0.538 45.557 45.100 -0.135 0.000 0.627 254 G HN 1.137 nan 8.290 nan 0.000 0.522 255 E N 1.126 121.267 120.200 -0.099 0.000 2.360 255 E HA 0.405 4.755 4.350 0.000 0.000 0.269 255 E C 0.458 177.034 176.600 -0.039 0.000 1.022 255 E CA -0.360 55.998 56.400 -0.069 0.000 0.887 255 E CB 0.339 30.014 29.700 -0.042 0.000 0.990 255 E HN 0.428 nan 8.360 nan 0.000 0.426 256 E N 4.334 124.541 120.200 0.012 0.000 2.360 256 E HA 0.060 4.411 4.350 0.000 0.000 0.269 256 E C -0.700 175.980 176.600 0.134 0.000 1.022 256 E CA -0.352 56.139 56.400 0.152 0.000 0.887 256 E CB 0.576 30.456 29.700 0.301 0.000 0.990 256 E HN 0.448 nan 8.360 nan 0.000 0.426 257 L N 4.258 125.584 121.223 0.172 0.000 2.349 257 L HA 0.358 4.699 4.340 0.000 0.000 0.275 257 L C 0.297 177.284 176.870 0.195 0.000 1.115 257 L CA -0.389 54.546 54.840 0.158 0.000 0.820 257 L CB 1.056 43.212 42.059 0.161 0.000 1.135 257 L HN 0.681 nan 8.230 nan 0.000 0.445 258 T N -0.332 114.329 114.554 0.178 0.000 2.900 258 T HA 0.727 5.077 4.350 0.000 0.000 0.303 258 T C -0.756 174.097 174.700 0.256 0.000 1.142 258 T CA -0.755 61.433 62.100 0.147 0.000 1.007 258 T CB 2.005 70.869 68.868 -0.007 0.000 1.156 258 T HN 0.435 nan 8.240 nan 0.000 0.490 259 F N -0.747 119.268 119.950 0.107 0.000 2.650 259 F HA 0.791 5.318 4.527 0.001 0.000 0.320 259 F C -1.137 174.702 175.800 0.064 0.000 1.091 259 F CA -1.211 56.862 58.000 0.122 0.000 0.962 259 F CB 1.226 40.362 39.000 0.226 0.000 1.363 259 F HN 0.532 nan 8.300 nan 0.000 0.482 260 D N 1.388 121.877 120.400 0.148 0.000 2.365 260 D HA 0.133 4.773 4.640 0.000 0.000 0.237 260 D C 0.536 176.999 176.300 0.272 0.000 1.190 260 D CA -0.100 53.925 54.000 0.043 0.000 0.867 260 D CB 0.254 41.105 40.800 0.085 0.000 1.050 260 D HN 0.523 nan 8.370 nan 0.000 0.491 261 Y N 2.231 122.569 120.300 0.063 0.000 2.384 261 Y HA -0.141 4.409 4.550 0.000 0.000 0.289 261 Y C 2.141 178.034 175.900 -0.012 0.000 1.152 261 Y CA 0.829 58.890 58.100 -0.066 0.000 1.258 261 Y CB -0.394 37.972 38.460 -0.157 0.000 0.979 261 Y HN 0.491 nan 8.280 nan 0.000 0.549 262 Q N -1.234 118.678 119.800 0.186 0.000 2.435 262 Q HA 0.027 4.367 4.340 0.000 0.000 0.207 262 Q C 0.873 176.908 176.000 0.058 0.000 0.956 262 Q CA 0.656 56.507 55.803 0.080 0.000 0.917 262 Q CB 0.095 28.881 28.738 0.079 0.000 0.997 262 Q HN 0.151 nan 8.270 nan 0.000 0.497 263 M N -0.414 119.250 119.600 0.107 0.000 2.866 263 M HA 0.180 4.661 4.480 0.000 0.000 0.319 263 M C 0.305 176.629 176.300 0.041 0.000 1.244 263 M CA 0.172 55.518 55.300 0.077 0.000 0.974 263 M CB 0.216 32.881 32.600 0.108 0.000 1.291 263 M HN 0.016 nan 8.290 nan 0.000 0.513 264 K N 0.431 120.767 120.400 -0.107 0.000 2.148 264 K HA 0.067 4.387 4.320 0.000 0.000 0.204 264 K C 1.224 177.683 176.600 -0.236 0.000 1.050 264 K CA 0.956 56.952 56.287 -0.484 0.000 0.942 264 K CB 0.346 32.164 32.500 -1.137 0.000 0.724 264 K HN 0.492 nan 8.250 nan 0.000 0.446 265 G N -0.870 107.865 108.800 -0.107 0.000 2.788 265 G HA2 0.184 4.144 3.960 0.000 0.000 0.293 265 G HA3 0.184 4.144 3.960 0.000 0.000 0.293 265 G C -0.251 174.657 174.900 0.013 0.000 1.392 265 G CA -0.457 44.650 45.100 0.013 0.000 0.810 265 G HN 0.011 nan 8.290 nan 0.000 0.508 266 S N -0.937 114.787 115.700 0.039 0.000 2.577 266 S HA 0.385 4.855 4.470 0.000 0.000 0.219 266 S C 1.209 175.821 174.600 0.020 0.000 0.962 266 S CA 0.348 58.565 58.200 0.028 0.000 0.921 266 S CB 0.278 63.502 63.200 0.039 0.000 0.789 266 S HN 1.024 nan 8.310 nan 0.000 0.497 283 V N 5.046 124.949 119.914 -0.019 0.000 2.673 283 V HA 0.242 4.362 4.120 0.000 0.000 0.303 283 V C 0.764 176.846 176.094 -0.021 0.000 1.046 283 V CA 0.149 62.440 62.300 -0.016 0.000 1.126 283 V CB 0.667 32.493 31.823 0.005 0.000 0.934 283 V HN 0.543 nan 8.190 nan 0.000 0.487 284 R N 2.688 123.166 120.500 -0.037 0.000 2.267 284 R HA 0.296 4.636 4.340 0.000 0.000 0.319 284 R C -0.022 176.370 176.300 0.154 0.000 1.067 284 R CA -0.273 55.811 56.100 -0.026 0.000 0.936 284 R CB 0.540 30.640 30.300 -0.333 0.000 1.006 284 R HN 0.717 nan 8.270 nan 0.000 0.452 285 T N 3.093 117.723 114.554 0.126 0.000 2.814 285 T HA 0.096 4.446 4.350 0.000 0.000 0.297 285 T C 0.433 175.205 174.700 0.120 0.000 0.956 285 T CA -0.435 61.720 62.100 0.091 0.000 1.123 285 T CB 1.028 69.903 68.868 0.011 0.000 0.902 285 T HN 0.173 nan 8.240 nan 0.000 0.528 286 V N 3.410 123.334 119.914 0.016 0.000 2.572 286 V HA 0.060 4.181 4.120 0.000 0.000 0.291 286 V C 0.965 176.964 176.094 -0.158 0.000 1.039 286 V CA -0.755 61.436 62.300 -0.181 0.000 1.055 286 V CB 0.695 32.394 31.823 -0.206 0.000 0.969 286 V HN 1.074 nan 8.190 nan 0.000 0.482 287 C N 6.827 126.005 119.300 -0.204 0.000 2.576 287 C HA 0.291 4.752 4.460 0.000 0.000 0.401 287 C C 1.218 176.141 174.990 -0.111 0.000 1.314 287 C CA -0.555 58.386 59.018 -0.128 0.000 1.855 287 C CB -0.774 26.913 27.740 -0.088 0.000 2.537 287 C HN 0.971 nan 8.230 nan 0.000 0.578 288 K N 4.489 124.841 120.400 -0.078 0.000 2.699 288 K HA 0.095 4.415 4.320 0.000 0.000 0.210 288 K C 1.391 177.962 176.600 -0.049 0.000 1.076 288 K CA -0.024 56.223 56.287 -0.066 0.000 1.109 288 K CB -0.107 32.356 32.500 -0.062 0.000 0.862 288 K HN 0.949 nan 8.250 nan 0.000 0.470 289 C N -1.194 118.080 119.300 -0.044 0.000 2.419 289 C HA 0.080 4.541 4.460 0.000 0.000 0.281 289 C C 1.732 176.698 174.990 -0.040 0.000 1.336 289 C CA 0.640 59.628 59.018 -0.050 0.000 1.770 289 C CB -1.055 26.637 27.740 -0.080 0.000 1.929 289 C HN 0.727 nan 8.230 nan 0.000 0.509 290 G N 0.292 109.069 108.800 -0.038 0.000 2.199 290 G HA2 0.048 4.008 3.960 0.000 0.000 0.254 290 G HA3 0.048 4.008 3.960 0.000 0.000 0.254 290 G C 0.338 175.222 174.900 -0.027 0.000 0.982 290 G CA 0.345 45.427 45.100 -0.029 0.000 0.632 290 G HN 1.710 nan 8.290 nan 0.000 0.529 291 A N 0.188 122.989 122.820 -0.032 0.000 2.511 291 A HA 0.601 4.921 4.320 0.000 0.000 0.242 291 A C 1.777 179.348 177.584 -0.023 0.000 1.069 291 A CA 0.694 52.714 52.037 -0.027 0.000 0.763 291 A CB 0.641 19.621 19.000 -0.034 0.000 1.001 291 A HN 1.064 nan 8.150 nan 0.000 0.498 292 V N 2.516 122.420 119.914 -0.017 0.000 2.317 292 V HA -0.255 3.865 4.120 0.000 0.000 0.251 292 V C 2.492 178.579 176.094 -0.013 0.000 1.065 292 V CA 2.751 65.042 62.300 -0.014 0.000 1.049 292 V CB -0.977 30.840 31.823 -0.009 0.000 0.651 292 V HN 1.092 nan 8.190 nan 0.000 0.450 293 T N -3.234 111.314 114.554 -0.011 0.000 3.235 293 T HA 0.079 4.430 4.350 0.000 0.000 0.251 293 T C 0.661 175.357 174.700 -0.006 0.000 1.060 293 T CA -0.049 62.047 62.100 -0.006 0.000 0.949 293 T CB -1.149 67.718 68.868 -0.002 0.000 1.020 293 T HN 0.421 nan 8.240 nan 0.000 0.564 294 C N 2.637 121.928 119.300 -0.015 0.000 2.465 294 C HA 0.117 4.577 4.460 0.000 0.000 0.402 294 C C 1.989 176.975 174.990 -0.007 0.000 1.448 294 C CA -0.274 58.735 59.018 -0.015 0.000 1.589 294 C CB -0.541 27.177 27.740 -0.035 0.000 2.535 294 C HN 0.683 nan 8.230 nan 0.000 0.600 295 R N 3.280 123.790 120.500 0.017 0.000 2.275 295 R HA 0.169 4.509 4.340 0.000 0.000 0.199 295 R C 1.875 178.187 176.300 0.020 0.000 0.989 295 R CA 0.825 56.945 56.100 0.034 0.000 1.016 295 R CB -0.087 30.251 30.300 0.064 0.000 0.918 295 R HN 1.154 nan 8.270 nan 0.000 0.473 296 G N -0.230 108.527 108.800 -0.071 0.000 2.284 296 G HA2 -0.282 3.679 3.960 0.000 0.000 0.230 296 G HA3 -0.282 3.679 3.960 0.000 0.000 0.230 296 G C -0.204 174.373 174.900 -0.538 0.000 1.021 296 G CA -0.212 44.717 45.100 -0.285 0.000 0.619 296 G HN 0.282 nan 8.290 nan 0.000 0.510 297 Y N -0.769 119.493 120.300 -0.062 0.000 2.534 297 Y HA 0.632 5.182 4.550 0.000 0.000 0.345 297 Y C 1.233 177.024 175.900 -0.182 0.000 1.031 297 Y CA -0.925 57.117 58.100 -0.098 0.000 1.022 297 Y CB 1.343 39.758 38.460 -0.076 0.000 1.292 297 Y HN -0.038 nan 8.280 nan 0.000 0.459 298 L N 1.298 122.478 121.223 -0.073 0.000 2.209 298 L HA 0.022 4.362 4.340 0.000 0.000 0.207 298 L C 0.383 177.146 176.870 -0.179 0.000 1.094 298 L CA 0.763 55.407 54.840 -0.326 0.000 0.790 298 L CB -0.234 41.641 42.059 -0.306 0.000 0.932 298 L HN 0.680 nan 8.230 nan 0.000 0.447 299 N N 0.000 118.666 118.700 -0.057 0.000 1.763 299 N HA 0.000 4.740 4.740 0.000 0.000 0.220 299 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 299 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 299 N HN 0.000 nan 8.380 nan 0.000 0.667