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 3c14_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVNXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRM 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.357 177.584 -0.379 0.000 1.274 39 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 39 A CB 0.000 18.902 19.000 -0.164 0.000 0.831 40 T N 1.318 115.589 114.554 -0.472 0.000 2.918 40 T HA 0.784 5.133 4.350 -0.001 0.000 0.286 40 T C -0.743 173.524 174.700 -0.722 0.000 1.026 40 T CA -0.324 61.514 62.100 -0.438 0.000 1.031 40 T CB 1.071 69.816 68.868 -0.204 0.000 1.046 40 T HN 0.663 nan 8.240 nan 0.000 0.479 41 H N 0.335 119.281 119.070 -0.207 0.000 2.924 41 H HA 0.461 5.017 4.556 -0.001 0.000 0.333 41 H C -0.551 174.817 175.328 0.067 0.000 0.979 41 H CA -0.687 55.293 56.048 -0.115 0.000 1.326 41 H CB 1.085 30.709 29.762 -0.230 0.000 1.600 41 H HN 0.281 nan 8.280 nan 0.000 0.520 42 R N 3.136 123.767 120.500 0.219 0.000 2.196 42 R HA 0.373 4.713 4.340 -0.001 0.000 0.340 42 R C -0.781 175.740 176.300 0.368 0.000 1.043 42 R CA -0.361 55.960 56.100 0.369 0.000 0.883 42 R CB 0.585 31.078 30.300 0.322 0.000 1.078 42 R HN 0.460 nan 8.270 nan 0.000 0.462 43 L N 4.493 125.973 121.223 0.429 0.000 2.305 43 L HA 0.430 4.769 4.340 -0.001 0.000 0.284 43 L C -0.740 176.349 176.870 0.364 0.000 1.013 43 L CA -1.101 53.933 54.840 0.323 0.000 0.819 43 L CB 1.279 43.505 42.059 0.278 0.000 1.227 43 L HN 0.294 nan 8.230 nan 0.000 0.417 44 L N 4.410 125.752 121.223 0.198 0.000 2.275 44 L HA 0.464 4.803 4.340 -0.001 0.000 0.288 44 L C -0.578 176.293 176.870 0.001 0.000 1.046 44 L CA -0.014 54.889 54.840 0.104 0.000 0.805 44 L CB 1.284 43.318 42.059 -0.041 0.000 1.193 44 L HN 0.453 nan 8.230 nan 0.000 0.426 45 L N 6.393 127.595 121.223 -0.036 0.000 2.264 45 L HA 0.512 4.851 4.340 -0.001 0.000 0.289 45 L C -0.623 176.095 176.870 -0.253 0.000 1.044 45 L CA -0.018 54.745 54.840 -0.129 0.000 0.807 45 L CB 0.893 42.891 42.059 -0.102 0.000 1.192 45 L HN 0.540 nan 8.230 nan 0.000 0.425 46 L N 2.810 123.868 121.223 -0.274 0.000 2.309 46 L HA 0.999 5.338 4.340 -0.001 0.000 0.261 46 L C 0.116 176.707 176.870 -0.465 0.000 1.021 46 L CA -0.802 53.776 54.840 -0.437 0.000 0.823 46 L CB 2.227 44.073 42.059 -0.355 0.000 1.366 46 L HN 0.682 nan 8.230 nan 0.000 0.423 47 G N -0.143 108.432 108.800 -0.374 0.000 2.352 47 G HA2 0.450 4.409 3.960 -0.001 0.000 0.302 47 G HA3 0.450 4.409 3.960 -0.001 0.000 0.302 47 G C -1.266 173.673 174.900 0.065 0.000 1.370 47 G CA -0.152 44.643 45.100 -0.508 0.000 0.918 47 G HN 0.834 nan 8.290 nan 0.000 0.610 48 A N -0.631 122.227 122.820 0.065 0.000 2.251 48 A HA 0.786 5.105 4.320 -0.001 0.000 0.277 48 A C 1.349 179.013 177.584 0.132 0.000 1.313 48 A CA 0.744 52.882 52.037 0.170 0.000 0.813 48 A CB -0.459 18.632 19.000 0.152 0.000 1.210 48 A HN 2.298 nan 8.150 nan 0.000 0.509 49 G N -1.767 107.104 108.800 0.118 0.000 2.403 49 G HA2 0.451 4.411 3.960 -0.001 0.000 0.259 49 G HA3 0.451 4.411 3.960 -0.001 0.000 0.259 49 G C -0.149 174.790 174.900 0.064 0.000 1.244 49 G CA 0.337 45.495 45.100 0.096 0.000 0.849 49 G HN 0.852 nan 8.290 nan 0.000 0.532 50 E N 0.342 120.575 120.200 0.055 0.000 2.389 50 E HA -0.280 4.069 4.350 -0.001 0.000 0.243 50 E C 1.549 178.157 176.600 0.012 0.000 1.154 50 E CA 0.537 56.958 56.400 0.034 0.000 0.723 50 E CB -1.467 28.254 29.700 0.034 0.000 1.261 50 E HN 0.624 nan 8.360 nan 0.000 0.390 51 S N -1.851 113.849 115.700 -0.001 0.000 2.427 51 S HA 0.277 4.747 4.470 -0.001 0.000 0.224 51 S C 1.620 176.197 174.600 -0.038 0.000 1.047 51 S CA 0.663 58.844 58.200 -0.033 0.000 0.953 51 S CB 1.038 64.189 63.200 -0.082 0.000 0.824 51 S HN 0.722 nan 8.310 nan 0.000 0.502 52 G N 0.985 109.764 108.800 -0.034 0.000 3.468 52 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.219 52 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.219 52 G C 0.834 175.710 174.900 -0.040 0.000 0.968 52 G CA 0.108 45.190 45.100 -0.031 0.000 0.851 52 G HN 0.314 nan 8.290 nan 0.000 0.524 53 K N 1.231 121.598 120.400 -0.055 0.000 2.066 53 K HA -0.234 4.086 4.320 -0.001 0.000 0.221 53 K C 2.579 179.158 176.600 -0.036 0.000 1.056 53 K CA 2.245 58.495 56.287 -0.061 0.000 0.950 53 K CB -0.421 32.052 32.500 -0.046 0.000 0.726 53 K HN 0.352 nan 8.250 nan 0.000 0.456 54 S N 0.531 116.227 115.700 -0.007 0.000 2.348 54 S HA -0.138 4.331 4.470 -0.001 0.000 0.221 54 S C 2.126 176.703 174.600 -0.039 0.000 1.033 54 S CA 1.924 60.121 58.200 -0.005 0.000 1.010 54 S CB -0.618 62.591 63.200 0.015 0.000 0.891 54 S HN 0.379 nan 8.310 nan 0.000 0.442 55 T N 2.741 117.269 114.554 -0.042 0.000 2.685 55 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 55 T C 1.720 176.371 174.700 -0.081 0.000 1.034 55 T CA 1.443 63.506 62.100 -0.061 0.000 1.149 55 T CB -0.528 68.306 68.868 -0.056 0.000 0.860 55 T HN 0.298 nan 8.240 nan 0.000 0.449 56 I N 0.630 121.155 120.570 -0.076 0.000 2.252 56 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 56 I C 2.487 178.508 176.117 -0.159 0.000 1.102 56 I CA 0.798 62.037 61.300 -0.101 0.000 1.385 56 I CB -0.373 37.578 38.000 -0.082 0.000 1.064 56 I HN 0.094 nan 8.210 nan 0.000 0.414 57 V N 0.960 120.797 119.914 -0.129 0.000 2.324 57 V HA -0.359 3.760 4.120 -0.001 0.000 0.250 57 V C 2.389 178.375 176.094 -0.179 0.000 1.060 57 V CA 1.933 64.149 62.300 -0.140 0.000 1.042 57 V CB -0.885 30.897 31.823 -0.069 0.000 0.650 57 V HN 0.410 nan 8.190 nan 0.000 0.450 58 K N -0.533 119.780 120.400 -0.144 0.000 2.063 58 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 58 K C 2.363 178.849 176.600 -0.191 0.000 1.048 58 K CA 1.443 57.642 56.287 -0.147 0.000 0.928 58 K CB -0.260 32.175 32.500 -0.110 0.000 0.713 58 K HN 0.451 nan 8.250 nan 0.000 0.442 59 Q N -0.036 119.643 119.800 -0.203 0.000 2.124 59 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 59 Q C 2.048 177.833 176.000 -0.358 0.000 0.977 59 Q CA 1.095 56.754 55.803 -0.240 0.000 0.850 59 Q CB -0.108 28.510 28.738 -0.201 0.000 0.901 59 Q HN 0.355 nan 8.270 nan 0.000 0.429 60 M N -0.039 119.283 119.600 -0.463 0.000 2.213 60 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 60 M C 1.925 177.887 176.300 -0.564 0.000 1.062 60 M CA 1.397 56.258 55.300 -0.731 0.000 1.105 60 M CB -0.753 31.197 32.600 -1.084 0.000 1.385 60 M HN 0.161 nan 8.290 nan 0.000 0.417 61 R N -0.362 119.918 120.500 -0.366 0.000 2.075 61 R HA -0.008 4.331 4.340 -0.001 0.000 0.226 61 R C 2.163 178.333 176.300 -0.216 0.000 1.114 61 R CA 0.792 56.744 56.100 -0.246 0.000 0.972 61 R CB -0.181 30.015 30.300 -0.174 0.000 0.869 61 R HN 0.216 nan 8.270 nan 0.000 0.437 62 I N 1.303 121.741 120.570 -0.220 0.000 2.118 62 I HA -0.284 3.885 4.170 -0.001 0.000 0.241 62 I C 2.301 178.267 176.117 -0.250 0.000 1.070 62 I CA 1.682 62.863 61.300 -0.199 0.000 1.327 62 I CB -0.946 36.944 38.000 -0.183 0.000 1.034 62 I HN 0.194 nan 8.210 nan 0.000 0.405 63 L N -0.933 120.065 121.223 -0.375 0.000 2.127 63 L HA -0.087 4.252 4.340 -0.001 0.000 0.203 63 L C 1.737 178.203 176.870 -0.674 0.000 1.080 63 L CA 0.946 55.440 54.840 -0.578 0.000 0.768 63 L CB -0.293 41.284 42.059 -0.803 0.000 0.924 63 L HN 0.341 nan 8.230 nan 0.000 0.444 64 H N -1.774 117.148 119.070 -0.247 0.000 2.916 64 H HA 0.409 4.965 4.556 -0.001 0.000 0.262 64 H C -0.216 175.067 175.328 -0.074 0.000 1.178 64 H CA 0.100 56.067 56.048 -0.135 0.000 1.090 64 H CB 0.701 30.384 29.762 -0.131 0.000 1.657 64 H HN 0.031 nan 8.280 nan 0.000 0.601 65 V N 0.066 119.947 119.914 -0.054 0.000 3.105 65 V HA 0.217 4.337 4.120 -0.001 0.000 0.311 65 V C 0.472 176.538 176.094 -0.047 0.000 1.282 65 V CA -1.270 61.016 62.300 -0.023 0.000 1.065 65 V CB 1.654 33.453 31.823 -0.041 0.000 1.136 65 V HN 0.160 nan 8.190 nan 0.000 0.469 87 E N 0.369 120.543 120.200 -0.044 0.000 2.307 87 E HA 0.343 4.692 4.350 -0.001 0.000 0.195 87 E C 1.791 178.358 176.600 -0.055 0.000 0.975 87 E CA 0.518 56.890 56.400 -0.047 0.000 0.878 87 E CB 0.251 29.923 29.700 -0.047 0.000 0.845 87 E HN 0.391 nan 8.360 nan 0.000 0.488 88 K N 0.149 120.511 120.400 -0.063 0.000 2.435 88 K HA 0.328 4.648 4.320 -0.001 0.000 0.199 88 K C 1.976 178.528 176.600 -0.080 0.000 1.153 88 K CA 0.500 56.742 56.287 -0.075 0.000 0.974 88 K CB 0.644 33.089 32.500 -0.092 0.000 0.997 88 K HN 0.103 nan 8.250 nan 0.000 0.547 89 A N 1.136 123.913 122.820 -0.072 0.000 1.978 89 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 89 A C 2.184 179.739 177.584 -0.049 0.000 1.170 89 A CA 2.304 54.302 52.037 -0.065 0.000 0.636 89 A CB -0.940 18.028 19.000 -0.052 0.000 0.810 89 A HN 0.287 nan 8.150 nan 0.000 0.448 90 T N -1.269 113.259 114.554 -0.043 0.000 2.833 90 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 90 T C 1.813 176.492 174.700 -0.034 0.000 1.054 90 T CA 1.638 63.718 62.100 -0.034 0.000 1.135 90 T CB -0.272 68.577 68.868 -0.033 0.000 0.869 90 T HN 0.326 nan 8.240 nan 0.000 0.466 91 K N 0.906 121.281 120.400 -0.041 0.000 2.459 91 K HA 0.128 4.448 4.320 -0.001 0.000 0.193 91 K C 2.063 178.644 176.600 -0.032 0.000 1.030 91 K CA 0.285 56.552 56.287 -0.034 0.000 1.026 91 K CB -0.160 32.319 32.500 -0.034 0.000 0.809 91 K HN 0.343 nan 8.250 nan 0.000 0.504 92 V N 0.955 120.845 119.914 -0.039 0.000 2.270 92 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 92 V C 2.537 178.597 176.094 -0.057 0.000 1.043 92 V CA 1.788 64.076 62.300 -0.020 0.000 1.014 92 V CB -0.512 31.305 31.823 -0.012 0.000 0.645 92 V HN 0.254 nan 8.190 nan 0.000 0.447 93 Q N 0.898 120.663 119.800 -0.059 0.000 2.133 93 Q HA -0.280 4.060 4.340 -0.001 0.000 0.208 93 Q C 1.706 177.663 176.000 -0.071 0.000 0.991 93 Q CA 2.532 58.294 55.803 -0.069 0.000 0.867 93 Q CB -0.596 28.133 28.738 -0.016 0.000 0.911 93 Q HN 0.675 nan 8.270 nan 0.000 0.417 94 D N -0.560 119.814 120.400 -0.043 0.000 2.144 94 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 94 D C 1.831 178.091 176.300 -0.066 0.000 0.984 94 D CA 1.240 55.226 54.000 -0.024 0.000 0.834 94 D CB -0.179 40.618 40.800 -0.004 0.000 0.955 94 D HN 0.393 nan 8.370 nan 0.000 0.465 95 I N 0.568 121.058 120.570 -0.134 0.000 2.252 95 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 95 I C 2.174 178.029 176.117 -0.436 0.000 1.102 95 I CA 1.057 62.151 61.300 -0.343 0.000 1.385 95 I CB -0.060 37.727 38.000 -0.357 0.000 1.064 95 I HN -0.069 nan 8.210 nan 0.000 0.414 96 K N 0.790 120.969 120.400 -0.368 0.000 2.057 96 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 96 K C 1.789 178.265 176.600 -0.207 0.000 1.049 96 K CA 1.799 57.769 56.287 -0.528 0.000 0.931 96 K CB -0.296 31.576 32.500 -1.047 0.000 0.714 96 K HN 0.411 nan 8.250 nan 0.000 0.440 97 N N 0.637 119.320 118.700 -0.028 0.000 2.104 97 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 97 N C 1.533 177.104 175.510 0.101 0.000 1.024 97 N CA 1.322 54.456 53.050 0.141 0.000 0.853 97 N CB -0.183 38.367 38.487 0.105 0.000 1.008 97 N HN 0.226 nan 8.380 nan 0.000 0.424 98 N N 0.419 119.142 118.700 0.038 0.000 2.061 98 N HA -0.158 4.582 4.740 -0.001 0.000 0.193 98 N C 1.639 177.229 175.510 0.133 0.000 1.030 98 N CA 0.703 53.815 53.050 0.103 0.000 0.856 98 N CB -0.081 38.498 38.487 0.152 0.000 1.023 98 N HN 0.101 nan 8.380 nan 0.000 0.424 99 L N 1.728 122.976 121.223 0.042 0.000 2.017 99 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 99 L C 2.090 179.125 176.870 0.274 0.000 1.073 99 L CA 1.761 56.679 54.840 0.129 0.000 0.745 99 L CB -0.628 41.471 42.059 0.068 0.000 0.894 99 L HN 0.059 nan 8.230 nan 0.000 0.432 100 K N -0.638 119.967 120.400 0.340 0.000 1.991 100 K HA -0.187 4.132 4.320 -0.001 0.000 0.212 100 K C 1.864 178.592 176.600 0.213 0.000 1.049 100 K CA 1.777 58.301 56.287 0.395 0.000 0.932 100 K CB -0.148 32.439 32.500 0.146 0.000 0.717 100 K HN 0.336 nan 8.250 nan 0.000 0.441 101 E N 0.163 120.447 120.200 0.141 0.000 2.209 101 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 101 E C 1.836 178.510 176.600 0.122 0.000 0.993 101 E CA 1.160 57.621 56.400 0.102 0.000 0.819 101 E CB -0.169 29.585 29.700 0.091 0.000 0.745 101 E HN 0.468 nan 8.360 nan 0.000 0.477 102 A N 1.061 123.968 122.820 0.145 0.000 1.898 102 A HA -0.053 4.266 4.320 -0.001 0.000 0.214 102 A C 2.195 179.857 177.584 0.130 0.000 1.183 102 A CA 0.699 52.822 52.037 0.143 0.000 0.622 102 A CB -0.289 18.790 19.000 0.131 0.000 0.824 102 A HN 0.198 nan 8.150 nan 0.000 0.444 103 I N 1.031 121.670 120.570 0.114 0.000 2.233 103 I HA -0.185 3.985 4.170 -0.001 0.000 0.243 103 I C 2.435 178.601 176.117 0.082 0.000 1.093 103 I CA 1.967 63.321 61.300 0.091 0.000 1.380 103 I CB -0.551 37.473 38.000 0.040 0.000 1.067 103 I HN 0.596 nan 8.210 nan 0.000 0.413 104 E N -0.599 119.642 120.200 0.068 0.000 2.033 104 E HA -0.281 4.068 4.350 -0.001 0.000 0.199 104 E C 2.009 178.623 176.600 0.022 0.000 1.011 104 E CA 2.159 58.573 56.400 0.024 0.000 0.815 104 E CB -1.412 28.285 29.700 -0.004 0.000 0.755 104 E HN 0.383 nan 8.360 nan 0.000 0.451 105 T N 1.696 116.283 114.554 0.054 0.000 2.680 105 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 105 T C 1.948 176.659 174.700 0.017 0.000 1.033 105 T CA 1.890 64.028 62.100 0.063 0.000 1.152 105 T CB -0.309 68.654 68.868 0.159 0.000 0.859 105 T HN 0.207 nan 8.240 nan 0.000 0.452 106 I N 1.012 121.648 120.570 0.110 0.000 2.133 106 I HA -0.170 4.000 4.170 -0.001 0.000 0.238 106 I C 2.703 178.810 176.117 -0.017 0.000 1.074 106 I CA 1.363 62.738 61.300 0.125 0.000 1.342 106 I CB -0.750 37.423 38.000 0.287 0.000 1.053 106 I HN 0.195 nan 8.210 nan 0.000 0.404 107 V N 0.082 120.006 119.914 0.017 0.000 2.287 107 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 107 V C 2.687 178.738 176.094 -0.072 0.000 1.053 107 V CA 1.699 63.989 62.300 -0.016 0.000 1.027 107 V CB -1.699 30.126 31.823 0.003 0.000 0.646 107 V HN 0.372 nan 8.190 nan 0.000 0.447 108 A N 0.903 123.674 122.820 -0.083 0.000 1.958 108 A HA -0.091 4.229 4.320 -0.001 0.000 0.221 108 A C 2.417 179.905 177.584 -0.160 0.000 1.178 108 A CA 2.824 54.800 52.037 -0.102 0.000 0.642 108 A CB -1.087 17.863 19.000 -0.083 0.000 0.816 108 A HN 1.094 nan 8.150 nan 0.000 0.453 109 A N -0.987 121.660 122.820 -0.288 0.000 2.119 109 A HA 0.114 4.433 4.320 -0.001 0.000 0.216 109 A C 2.098 179.517 177.584 -0.276 0.000 1.152 109 A CA 1.191 52.958 52.037 -0.450 0.000 0.708 109 A CB -0.508 17.744 19.000 -1.248 0.000 0.805 109 A HN 0.556 nan 8.150 nan 0.000 0.460 110 M N 0.478 119.975 119.600 -0.171 0.000 2.159 110 M HA -0.143 4.337 4.480 -0.001 0.000 0.263 110 M C 2.201 178.467 176.300 -0.056 0.000 1.063 110 M CA 1.900 57.153 55.300 -0.079 0.000 1.110 110 M CB -0.434 32.142 32.600 -0.040 0.000 1.374 110 M HN 0.554 nan 8.290 nan 0.000 0.411 111 S N -0.717 114.944 115.700 -0.064 0.000 2.528 111 S HA 0.066 4.536 4.470 -0.001 0.000 0.219 111 S C 1.068 175.644 174.600 -0.040 0.000 0.985 111 S CA 0.417 58.589 58.200 -0.046 0.000 0.914 111 S CB -0.362 62.809 63.200 -0.047 0.000 0.776 111 S HN 0.414 nan 8.310 nan 0.000 0.526 112 N N 0.682 119.350 118.700 -0.053 0.000 2.236 112 N HA 0.392 5.132 4.740 -0.001 0.000 0.196 112 N C -0.061 175.440 175.510 -0.015 0.000 1.114 112 N CA -0.034 52.995 53.050 -0.036 0.000 0.859 112 N CB 0.112 38.571 38.487 -0.046 0.000 0.982 112 N HN 0.369 nan 8.380 nan 0.000 0.493 113 L N 0.370 121.586 121.223 -0.012 0.000 2.456 113 L HA 0.368 4.708 4.340 -0.001 0.000 0.257 113 L C -0.265 176.617 176.870 0.021 0.000 1.162 113 L CA -0.611 54.243 54.840 0.023 0.000 0.808 113 L CB 1.004 43.088 42.059 0.042 0.000 1.136 113 L HN -0.161 nan 8.230 nan 0.000 0.466 114 V N 1.860 121.793 119.914 0.031 0.000 2.409 114 V HA 0.315 4.435 4.120 -0.001 0.000 0.290 114 V C -1.862 174.247 176.094 0.025 0.000 1.017 114 V CA -1.299 61.015 62.300 0.023 0.000 0.841 114 V CB 1.109 32.944 31.823 0.019 0.000 1.003 114 V HN 0.683 nan 8.190 nan 0.000 0.426 115 P HA 0.379 nan 4.420 nan 0.000 0.272 115 P C -2.733 174.575 177.300 0.014 0.000 1.240 115 P CA -1.395 61.714 63.100 0.014 0.000 0.791 115 P CB 0.204 31.911 31.700 0.012 0.000 0.978 116 P HA 0.046 nan 4.420 nan 0.000 0.272 116 P C -0.449 176.853 177.300 0.003 0.000 1.223 116 P CA -0.029 63.071 63.100 0.000 0.000 0.784 116 P CB 0.473 32.167 31.700 -0.009 0.000 0.923 117 V N 1.075 120.990 119.914 0.002 0.000 2.834 117 V HA 0.419 4.539 4.120 -0.001 0.000 0.313 117 V C 0.483 176.574 176.094 -0.004 0.000 1.060 117 V CA -0.611 61.693 62.300 0.007 0.000 0.989 117 V CB 1.312 33.149 31.823 0.023 0.000 1.041 117 V HN 0.465 nan 8.190 nan 0.000 0.459 118 E N 1.952 122.150 120.200 -0.003 0.000 2.212 118 E HA 0.538 4.887 4.350 -0.001 0.000 0.268 118 E C -1.085 175.508 176.600 -0.011 0.000 0.902 118 E CA -0.767 55.625 56.400 -0.012 0.000 0.779 118 E CB 2.653 32.345 29.700 -0.013 0.000 1.172 118 E HN 0.509 nan 8.360 nan 0.000 0.409 119 L N 1.473 122.684 121.223 -0.020 0.000 2.416 119 L HA 0.158 4.498 4.340 -0.001 0.000 0.272 119 L C 1.489 178.348 176.870 -0.018 0.000 1.161 119 L CA -0.137 54.692 54.840 -0.018 0.000 0.845 119 L CB 0.517 42.560 42.059 -0.026 0.000 1.119 119 L HN 0.688 nan 8.230 nan 0.000 0.464 120 A N 2.917 125.728 122.820 -0.016 0.000 2.015 120 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 120 A C 0.734 178.311 177.584 -0.012 0.000 1.163 120 A CA 0.991 53.019 52.037 -0.015 0.000 0.646 120 A CB -0.260 18.728 19.000 -0.020 0.000 0.806 120 A HN 0.786 nan 8.150 nan 0.000 0.448 121 N N -0.319 118.375 118.700 -0.010 0.000 2.626 121 N HA 0.295 5.035 4.740 -0.001 0.000 0.242 121 N C -2.532 172.974 175.510 -0.007 0.000 1.005 121 N CA -1.491 51.558 53.050 -0.002 0.000 0.905 121 N CB 1.391 39.883 38.487 0.008 0.000 1.128 121 N HN -0.033 nan 8.380 nan 0.000 0.512 122 P HA -0.130 nan 4.420 nan 0.000 0.220 122 P C 0.758 178.031 177.300 -0.046 0.000 1.144 122 P CA 1.207 64.282 63.100 -0.042 0.000 0.800 122 P CB 0.557 32.239 31.700 -0.031 0.000 0.772 123 E N -0.684 119.534 120.200 0.030 0.000 2.118 123 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 123 E C 1.725 178.400 176.600 0.125 0.000 0.992 123 E CA 1.015 57.491 56.400 0.127 0.000 0.804 123 E CB -0.843 28.930 29.700 0.121 0.000 0.741 123 E HN 0.283 nan 8.360 nan 0.000 0.458 124 N N 0.505 119.229 118.700 0.041 0.000 2.453 124 N HA -0.160 4.579 4.740 -0.001 0.000 0.183 124 N C 1.599 177.092 175.510 -0.028 0.000 1.041 124 N CA 0.701 53.771 53.050 0.034 0.000 0.900 124 N CB -0.099 38.401 38.487 0.021 0.000 0.961 124 N HN 0.146 nan 8.380 nan 0.000 0.443 125 Q N 0.318 120.026 119.800 -0.153 0.000 2.268 125 Q HA -0.116 4.224 4.340 -0.001 0.000 0.210 125 Q C 1.204 177.033 176.000 -0.285 0.000 0.988 125 Q CA 1.507 57.141 55.803 -0.281 0.000 0.883 125 Q CB -0.390 28.073 28.738 -0.459 0.000 0.911 125 Q HN 0.330 nan 8.270 nan 0.000 0.430 126 F N -0.838 119.096 119.950 -0.027 0.000 2.293 126 F HA 0.076 4.602 4.527 -0.001 0.000 0.297 126 F C 2.135 177.894 175.800 -0.068 0.000 1.089 126 F CA 0.959 58.934 58.000 -0.042 0.000 1.377 126 F CB -0.126 38.845 39.000 -0.048 0.000 1.051 126 F HN 0.042 nan 8.300 nan 0.000 0.511 127 R N -0.198 120.347 120.500 0.075 0.000 2.075 127 R HA -0.045 4.294 4.340 -0.001 0.000 0.226 127 R C 2.174 178.506 176.300 0.053 0.000 1.114 127 R CA 1.059 57.153 56.100 -0.009 0.000 0.972 127 R CB -0.811 29.492 30.300 0.005 0.000 0.869 127 R HN 0.089 nan 8.270 nan 0.000 0.437 128 V N 1.952 121.876 119.914 0.018 0.000 2.324 128 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 128 V C 1.596 177.683 176.094 -0.011 0.000 1.060 128 V CA 2.038 64.334 62.300 -0.007 0.000 1.042 128 V CB -0.457 31.341 31.823 -0.041 0.000 0.650 128 V HN 0.306 nan 8.190 nan 0.000 0.450 129 D N -1.332 119.067 120.400 -0.001 0.000 2.144 129 D HA -0.184 4.456 4.640 -0.001 0.000 0.200 129 D C 1.956 178.270 176.300 0.024 0.000 0.978 129 D CA 1.501 55.507 54.000 0.010 0.000 0.833 129 D CB -0.228 40.598 40.800 0.044 0.000 0.961 129 D HN 0.606 nan 8.370 nan 0.000 0.470 130 Y N 1.091 121.356 120.300 -0.059 0.000 2.181 130 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 130 Y C 2.118 177.993 175.900 -0.042 0.000 1.146 130 Y CA 1.078 59.137 58.100 -0.068 0.000 1.164 130 Y CB -0.243 38.104 38.460 -0.188 0.000 0.982 130 Y HN -0.162 nan 8.280 nan 0.000 0.515 131 I N -0.002 120.527 120.570 -0.068 0.000 2.202 131 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 131 I C 2.221 178.221 176.117 -0.195 0.000 1.091 131 I CA 1.323 62.539 61.300 -0.139 0.000 1.368 131 I CB -0.563 37.420 38.000 -0.028 0.000 1.058 131 I HN 0.226 nan 8.210 nan 0.000 0.410 132 L N -0.271 120.872 121.223 -0.133 0.000 2.141 132 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 132 L C 2.628 179.408 176.870 -0.151 0.000 1.094 132 L CA 1.384 56.151 54.840 -0.121 0.000 0.763 132 L CB -1.062 40.949 42.059 -0.080 0.000 0.908 132 L HN 0.349 nan 8.230 nan 0.000 0.437 133 S N 0.555 116.150 115.700 -0.175 0.000 2.383 133 S HA -0.150 4.320 4.470 -0.001 0.000 0.229 133 S C 1.765 176.224 174.600 -0.234 0.000 1.030 133 S CA 1.351 59.446 58.200 -0.175 0.000 1.002 133 S CB -0.929 62.178 63.200 -0.157 0.000 0.829 133 S HN 0.379 nan 8.310 nan 0.000 0.467 134 V N -1.474 118.217 119.914 -0.372 0.000 3.650 134 V HA 0.330 4.449 4.120 -0.001 0.000 0.271 134 V C 2.164 177.988 176.094 -0.450 0.000 1.281 134 V CA 0.747 62.780 62.300 -0.446 0.000 1.120 134 V CB -0.850 30.565 31.823 -0.680 0.000 0.856 134 V HN 0.464 nan 8.190 nan 0.000 0.443 135 M N 1.766 121.179 119.600 -0.313 0.000 2.108 135 M HA -0.206 4.274 4.480 -0.001 0.000 0.257 135 M C 1.779 177.954 176.300 -0.209 0.000 1.071 135 M CA 2.402 57.557 55.300 -0.242 0.000 1.093 135 M CB -0.203 32.308 32.600 -0.149 0.000 1.345 135 M HN 0.499 nan 8.290 nan 0.000 0.403 136 N N -0.094 118.505 118.700 -0.167 0.000 2.424 136 N HA 0.062 4.802 4.740 -0.001 0.000 0.178 136 N C 0.052 175.499 175.510 -0.105 0.000 1.060 136 N CA 0.230 53.213 53.050 -0.112 0.000 0.901 136 N CB -0.207 38.235 38.487 -0.076 0.000 0.979 136 N HN 0.192 nan 8.380 nan 0.000 0.451 137 V N 4.690 124.521 119.914 -0.138 0.000 2.644 137 V HA -0.090 4.030 4.120 -0.001 0.000 0.303 137 V C -0.701 175.378 176.094 -0.025 0.000 1.058 137 V CA -0.405 61.857 62.300 -0.064 0.000 1.228 137 V CB 0.108 31.922 31.823 -0.015 0.000 0.861 137 V HN 0.186 nan 8.190 nan 0.000 0.484 138 P HA -0.071 nan 4.420 nan 0.000 0.205 138 P C 0.322 177.645 177.300 0.038 0.000 1.203 138 P CA 0.891 64.000 63.100 0.014 0.000 0.926 138 P CB 0.183 31.891 31.700 0.013 0.000 0.767 139 D N -0.383 120.043 120.400 0.043 0.000 2.741 139 D HA 0.191 4.830 4.640 -0.001 0.000 0.233 139 D C -0.347 175.984 176.300 0.052 0.000 1.160 139 D CA -0.464 53.564 54.000 0.047 0.000 1.003 139 D CB -1.344 39.471 40.800 0.026 0.000 1.064 139 D HN -0.052 nan 8.370 nan 0.000 0.503 140 F N 0.979 120.853 119.950 -0.128 0.000 2.608 140 F HA -0.006 4.520 4.527 -0.000 0.000 0.380 140 F C 1.426 177.102 175.800 -0.207 0.000 1.083 140 F CA -0.137 57.711 58.000 -0.254 0.000 1.266 140 F CB 0.895 39.594 39.000 -0.502 0.000 1.076 140 F HN 0.125 nan 8.300 nan 0.000 0.574 141 D N 4.198 124.064 120.400 -0.891 0.000 2.277 141 D HA -0.079 4.561 4.640 -0.001 0.000 0.208 141 D C 0.432 176.430 176.300 -0.503 0.000 0.962 141 D CA 0.954 54.627 54.000 -0.545 0.000 0.865 141 D CB -0.213 40.353 40.800 -0.389 0.000 0.939 141 D HN 0.556 nan 8.370 nan 0.000 0.510 142 F N -0.666 118.590 119.950 -1.157 0.000 2.891 142 F HA -0.211 4.316 4.527 -0.001 0.000 0.272 142 F C -1.912 173.742 175.800 -0.243 0.000 1.004 142 F CA -0.427 57.167 58.000 -0.676 0.000 0.938 142 F CB -1.318 37.471 39.000 -0.352 0.000 0.939 142 F HN 0.120 nan 8.300 nan 0.000 0.833 143 P HA 0.079 nan 4.420 nan 0.000 0.274 143 P C -1.858 175.588 177.300 0.244 0.000 1.237 143 P CA -1.152 61.997 63.100 0.081 0.000 0.793 143 P CB 0.591 32.317 31.700 0.043 0.000 0.977 144 P HA -0.144 nan 4.420 nan 0.000 0.226 144 P C 0.907 178.305 177.300 0.163 0.000 1.146 144 P CA 1.236 64.508 63.100 0.286 0.000 0.773 144 P CB 0.144 31.914 31.700 0.117 0.000 0.772 145 E N -0.311 119.911 120.200 0.037 0.000 2.051 145 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 145 E C 1.782 178.213 176.600 -0.281 0.000 0.991 145 E CA 0.940 57.180 56.400 -0.267 0.000 0.799 145 E CB -1.255 28.315 29.700 -0.218 0.000 0.748 145 E HN 0.231 nan 8.360 nan 0.000 0.449 146 F N 0.414 120.360 119.950 -0.007 0.000 2.063 146 F HA -0.340 4.186 4.527 -0.001 0.000 0.298 146 F C 1.797 177.608 175.800 0.019 0.000 1.109 146 F CA 1.696 59.782 58.000 0.143 0.000 1.212 146 F CB -0.408 38.685 39.000 0.157 0.000 0.973 146 F HN 0.037 nan 8.300 nan 0.000 0.480 147 Y N 0.632 121.105 120.300 0.289 0.000 2.224 147 Y HA -0.180 4.369 4.550 -0.000 0.000 0.289 147 Y C 2.484 178.344 175.900 -0.067 0.000 1.146 147 Y CA 1.719 59.892 58.100 0.123 0.000 1.182 147 Y CB -0.941 37.606 38.460 0.146 0.000 0.983 147 Y HN 0.213 nan 8.280 nan 0.000 0.524 148 E N -0.794 119.399 120.200 -0.010 0.000 2.031 148 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 148 E C 2.024 178.544 176.600 -0.133 0.000 0.994 148 E CA 1.387 57.707 56.400 -0.135 0.000 0.800 148 E CB -0.213 29.308 29.700 -0.298 0.000 0.752 148 E HN 0.578 nan 8.360 nan 0.000 0.447 149 H N 0.183 119.195 119.070 -0.096 0.000 2.353 149 H HA -0.028 4.528 4.556 -0.001 0.000 0.300 149 H C 2.118 177.382 175.328 -0.107 0.000 1.090 149 H CA 1.238 57.218 56.048 -0.112 0.000 1.327 149 H CB -0.648 29.008 29.762 -0.177 0.000 1.383 149 H HN 0.204 nan 8.280 nan 0.000 0.508 150 A N 1.563 124.305 122.820 -0.130 0.000 1.859 150 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 150 A C 2.450 180.046 177.584 0.020 0.000 1.198 150 A CA 2.446 54.375 52.037 -0.180 0.000 0.629 150 A CB -0.505 18.240 19.000 -0.425 0.000 0.830 150 A HN 0.372 nan 8.150 nan 0.000 0.446 151 K N -0.102 120.328 120.400 0.049 0.000 2.032 151 K HA -0.081 4.238 4.320 -0.001 0.000 0.209 151 K C 2.025 178.712 176.600 0.144 0.000 1.048 151 K CA 1.866 58.227 56.287 0.124 0.000 0.927 151 K CB -0.550 32.005 32.500 0.091 0.000 0.712 151 K HN 0.355 nan 8.250 nan 0.000 0.441 152 A N 0.786 123.664 122.820 0.097 0.000 1.883 152 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 152 A C 2.241 179.880 177.584 0.090 0.000 1.186 152 A CA 1.800 53.889 52.037 0.086 0.000 0.624 152 A CB -0.813 18.241 19.000 0.090 0.000 0.822 152 A HN 0.349 nan 8.150 nan 0.000 0.444 153 L N -1.793 119.494 121.223 0.107 0.000 2.012 153 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 153 L C 2.610 179.569 176.870 0.148 0.000 1.073 153 L CA 1.639 56.544 54.840 0.108 0.000 0.748 153 L CB -0.495 41.627 42.059 0.106 0.000 0.891 153 L HN 0.797 nan 8.230 nan 0.000 0.431 154 W N 1.083 122.377 121.300 -0.010 0.000 2.468 154 W HA -0.150 4.509 4.660 -0.001 0.000 0.262 154 W C 1.845 178.354 176.519 -0.015 0.000 1.241 154 W CA 0.975 58.309 57.345 -0.019 0.000 1.232 154 W CB 0.177 29.619 29.460 -0.031 0.000 1.124 154 W HN 0.271 nan 8.180 nan 0.000 0.597 155 E N -0.003 120.174 120.200 -0.038 0.000 2.230 155 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 155 E C 0.462 176.981 176.600 -0.135 0.000 0.987 155 E CA 0.553 56.879 56.400 -0.122 0.000 0.841 155 E CB -0.555 29.133 29.700 -0.020 0.000 0.783 155 E HN 0.183 nan 8.360 nan 0.000 0.481 156 D N 1.752 122.104 120.400 -0.080 0.000 2.382 156 D HA -0.049 4.590 4.640 -0.001 0.000 0.259 156 D C 0.586 176.826 176.300 -0.100 0.000 1.224 156 D CA 0.229 54.192 54.000 -0.062 0.000 0.894 156 D CB 0.800 41.590 40.800 -0.016 0.000 1.127 156 D HN 0.033 nan 8.370 nan 0.000 0.487 157 E N 2.213 122.358 120.200 -0.091 0.000 2.160 157 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 157 E C 1.866 178.433 176.600 -0.056 0.000 0.991 157 E CA 1.003 57.347 56.400 -0.093 0.000 0.810 157 E CB 0.082 29.742 29.700 -0.066 0.000 0.742 157 E HN 0.711 nan 8.360 nan 0.000 0.466 158 G N 0.656 109.437 108.800 -0.031 0.000 2.402 158 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 158 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 158 G C 1.713 176.624 174.900 0.017 0.000 1.162 158 G CA 0.702 45.799 45.100 -0.005 0.000 0.777 158 G HN 0.138 nan 8.290 nan 0.000 0.539 159 V N 0.687 120.609 119.914 0.013 0.000 2.332 159 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 159 V C 2.927 179.078 176.094 0.096 0.000 1.055 159 V CA 2.130 64.469 62.300 0.065 0.000 1.038 159 V CB -0.496 31.375 31.823 0.080 0.000 0.651 159 V HN 0.313 nan 8.190 nan 0.000 0.450 160 R N -0.033 120.446 120.500 -0.036 0.000 2.075 160 R HA -0.071 4.269 4.340 -0.001 0.000 0.232 160 R C 2.466 178.840 176.300 0.122 0.000 1.126 160 R CA 1.403 57.473 56.100 -0.050 0.000 0.963 160 R CB -0.601 29.534 30.300 -0.276 0.000 0.858 160 R HN 0.529 nan 8.270 nan 0.000 0.435 161 A N 0.493 123.350 122.820 0.062 0.000 1.972 161 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 161 A C 2.361 180.011 177.584 0.109 0.000 1.169 161 A CA 1.553 53.633 52.037 0.071 0.000 0.635 161 A CB -0.984 18.038 19.000 0.036 0.000 0.810 161 A HN 0.572 nan 8.150 nan 0.000 0.446 162 C N -1.580 117.804 119.300 0.139 0.000 2.425 162 C HA -0.127 4.333 4.460 -0.001 0.000 0.277 162 C C 2.484 177.657 174.990 0.305 0.000 1.280 162 C CA 1.227 60.361 59.018 0.192 0.000 1.744 162 C CB -1.416 26.419 27.740 0.157 0.000 1.989 162 C HN 0.729 nan 8.230 nan 0.000 0.491 163 Y N 1.848 122.274 120.300 0.211 0.000 2.293 163 Y HA -0.053 4.497 4.550 -0.001 0.000 0.291 163 Y C 2.268 178.256 175.900 0.147 0.000 1.137 163 Y CA 2.020 60.272 58.100 0.253 0.000 1.202 163 Y CB -0.437 38.214 38.460 0.318 0.000 0.990 163 Y HN 0.323 nan 8.280 nan 0.000 0.537 164 E N 0.958 121.122 120.200 -0.060 0.000 2.085 164 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 164 E C 1.582 178.079 176.600 -0.172 0.000 0.994 164 E CA 1.350 57.650 56.400 -0.167 0.000 0.801 164 E CB -0.376 29.316 29.700 -0.013 0.000 0.743 164 E HN 0.568 nan 8.360 nan 0.000 0.453 165 R N 1.464 121.936 120.500 -0.047 0.000 2.541 165 R HA 0.070 4.410 4.340 -0.001 0.000 0.245 165 R C 1.675 177.897 176.300 -0.129 0.000 1.154 165 R CA 0.287 56.377 56.100 -0.016 0.000 1.179 165 R CB -0.234 30.125 30.300 0.099 0.000 1.189 165 R HN 0.088 nan 8.270 nan 0.000 0.526 166 S N 0.696 116.168 115.700 -0.381 0.000 2.515 166 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 166 S C 1.552 175.731 174.600 -0.700 0.000 0.987 166 S CA 0.602 58.268 58.200 -0.890 0.000 0.936 166 S CB -0.245 62.563 63.200 -0.653 0.000 0.766 166 S HN 0.489 nan 8.310 nan 0.000 0.528 167 N N 1.747 120.215 118.700 -0.385 0.000 2.573 167 N HA -0.136 4.604 4.740 -0.001 0.000 0.187 167 N C 0.623 176.033 175.510 -0.167 0.000 1.107 167 N CA 0.832 53.728 53.050 -0.257 0.000 0.918 167 N CB -0.272 38.096 38.487 -0.199 0.000 0.966 167 N HN 0.605 nan 8.380 nan 0.000 0.448 168 E N -0.727 119.368 120.200 -0.175 0.000 2.501 168 E HA 0.115 4.464 4.350 -0.001 0.000 0.201 168 E C -0.869 175.812 176.600 0.135 0.000 1.016 168 E CA -0.281 56.128 56.400 0.016 0.000 0.920 168 E CB 0.160 29.925 29.700 0.108 0.000 1.023 168 E HN 0.589 nan 8.360 nan 0.000 0.474 169 Y N -2.927 117.383 120.300 0.017 0.000 2.641 169 Y HA 0.333 4.882 4.550 -0.001 0.000 0.333 169 Y C -1.068 174.849 175.900 0.028 0.000 1.174 169 Y CA -1.622 56.493 58.100 0.025 0.000 1.057 169 Y CB 0.584 39.063 38.460 0.030 0.000 1.322 169 Y HN -0.341 nan 8.280 nan 0.000 0.457 170 Q N 2.946 122.861 119.800 0.191 0.000 2.359 170 Q HA 0.255 4.595 4.340 -0.001 0.000 0.249 170 Q C -1.300 174.792 176.000 0.153 0.000 1.181 170 Q CA 0.136 56.004 55.803 0.109 0.000 0.897 170 Q CB 0.838 29.636 28.738 0.100 0.000 1.424 170 Q HN 0.686 nan 8.270 nan 0.000 0.478 171 L N 4.175 125.435 121.223 0.061 0.000 2.343 171 L HA 0.416 4.756 4.340 -0.001 0.000 0.278 171 L C -0.073 176.844 176.870 0.078 0.000 0.996 171 L CA -0.808 54.100 54.840 0.115 0.000 0.831 171 L CB 0.996 43.123 42.059 0.112 0.000 1.232 171 L HN 0.519 nan 8.230 nan 0.000 0.413 172 I N 0.411 121.045 120.570 0.106 0.000 3.058 172 I HA 0.016 4.185 4.170 -0.001 0.000 0.299 172 I C 0.222 176.389 176.117 0.083 0.000 1.238 172 I CA 0.161 61.515 61.300 0.090 0.000 1.423 172 I CB 0.380 38.447 38.000 0.111 0.000 1.330 172 I HN 0.647 nan 8.210 nan 0.000 0.589 173 D N 2.463 122.893 120.400 0.050 0.000 2.178 173 D HA -0.120 4.520 4.640 -0.001 0.000 0.202 173 D C 1.736 178.048 176.300 0.020 0.000 0.974 173 D CA 1.586 55.603 54.000 0.028 0.000 0.841 173 D CB -0.229 40.566 40.800 -0.009 0.000 0.953 173 D HN 0.847 nan 8.370 nan 0.000 0.478 174 C N -0.339 118.970 119.300 0.014 0.000 2.509 174 C HA 0.691 5.151 4.460 -0.001 0.000 0.301 174 C C 2.215 177.214 174.990 0.015 0.000 1.317 174 C CA -0.590 58.391 59.018 -0.062 0.000 1.667 174 C CB -1.312 26.386 27.740 -0.071 0.000 1.717 174 C HN 0.176 nan 8.230 nan 0.000 0.595 175 A N 1.069 123.931 122.820 0.071 0.000 1.821 175 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 175 A C 2.393 179.885 177.584 -0.154 0.000 1.216 175 A CA 1.656 53.713 52.037 0.033 0.000 0.615 175 A CB -1.035 18.040 19.000 0.124 0.000 0.862 175 A HN 0.609 nan 8.150 nan 0.000 0.450 176 Q N -1.852 117.857 119.800 -0.151 0.000 2.197 176 Q HA -0.245 4.094 4.340 -0.001 0.000 0.207 176 Q C 1.859 177.766 176.000 -0.154 0.000 0.984 176 Q CA 2.199 57.846 55.803 -0.261 0.000 0.869 176 Q CB -0.295 28.458 28.738 0.025 0.000 0.906 176 Q HN 0.791 nan 8.270 nan 0.000 0.426 177 Y N -0.280 119.885 120.300 -0.226 0.000 2.114 177 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 177 Y C 1.672 177.419 175.900 -0.255 0.000 1.143 177 Y CA 1.775 59.709 58.100 -0.277 0.000 1.135 177 Y CB -0.437 37.757 38.460 -0.444 0.000 0.980 177 Y HN 0.048 nan 8.280 nan 0.000 0.499 178 F N -0.436 119.430 119.950 -0.140 0.000 2.293 178 F HA -0.039 4.487 4.527 -0.001 0.000 0.297 178 F C 2.084 177.681 175.800 -0.337 0.000 1.089 178 F CA 0.822 58.682 58.000 -0.233 0.000 1.377 178 F CB -0.929 38.033 39.000 -0.063 0.000 1.051 178 F HN 0.010 nan 8.300 nan 0.000 0.511 179 L N -0.440 120.574 121.223 -0.348 0.000 2.362 179 L HA -0.167 4.172 4.340 -0.001 0.000 0.219 179 L C 1.526 177.954 176.870 -0.737 0.000 1.134 179 L CA 0.890 55.248 54.840 -0.804 0.000 0.807 179 L CB -0.448 40.578 42.059 -1.723 0.000 0.927 179 L HN 0.009 nan 8.230 nan 0.000 0.447 180 D N 0.421 120.597 120.400 -0.374 0.000 2.323 180 D HA -0.045 4.595 4.640 -0.001 0.000 0.209 180 D C 0.990 177.236 176.300 -0.089 0.000 0.973 180 D CA 0.737 54.697 54.000 -0.067 0.000 0.874 180 D CB 0.270 41.070 40.800 0.000 0.000 0.930 180 D HN 0.416 nan 8.370 nan 0.000 0.521 181 K N 0.483 120.789 120.400 -0.157 0.000 3.163 181 K HA 0.287 4.607 4.320 -0.001 0.000 0.186 181 K C 0.635 177.164 176.600 -0.117 0.000 1.111 181 K CA -0.132 56.076 56.287 -0.132 0.000 0.918 181 K CB 0.158 32.546 32.500 -0.185 0.000 1.059 181 K HN -0.058 nan 8.250 nan 0.000 0.558 182 I N 0.780 121.305 120.570 -0.076 0.000 2.333 182 I HA -0.211 3.958 4.170 -0.001 0.000 0.246 182 I C 0.850 176.898 176.117 -0.115 0.000 1.106 182 I CA 1.216 62.495 61.300 -0.036 0.000 1.411 182 I CB -0.199 37.838 38.000 0.061 0.000 1.082 182 I HN 0.335 nan 8.210 nan 0.000 0.420 183 D N 0.917 121.259 120.400 -0.097 0.000 2.221 183 D HA -0.145 4.495 4.640 -0.001 0.000 0.204 183 D C 2.102 178.294 176.300 -0.181 0.000 0.982 183 D CA 0.883 54.808 54.000 -0.125 0.000 0.857 183 D CB -0.217 40.543 40.800 -0.067 0.000 0.934 183 D HN 0.156 nan 8.370 nan 0.000 0.475 184 V N 0.450 120.247 119.914 -0.195 0.000 2.446 184 V HA -0.098 4.021 4.120 -0.001 0.000 0.244 184 V C 2.222 178.032 176.094 -0.473 0.000 1.039 184 V CA 0.922 63.098 62.300 -0.208 0.000 1.045 184 V CB -0.288 31.465 31.823 -0.116 0.000 0.681 184 V HN 0.231 nan 8.190 nan 0.000 0.459 185 I N 1.039 121.190 120.570 -0.699 0.000 2.439 185 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 185 I C 2.533 178.179 176.117 -0.786 0.000 1.139 185 I CA 1.542 62.148 61.300 -1.156 0.000 1.438 185 I CB -0.423 37.108 38.000 -0.781 0.000 1.085 185 I HN 0.421 nan 8.210 nan 0.000 0.427 186 K N 0.866 120.811 120.400 -0.758 0.000 2.147 186 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 186 K C 0.633 176.913 176.600 -0.534 0.000 1.049 186 K CA 0.645 56.288 56.287 -1.074 0.000 0.936 186 K CB -0.306 31.471 32.500 -1.206 0.000 0.722 186 K HN 0.235 nan 8.250 nan 0.000 0.446 187 Q N 2.282 121.890 119.800 -0.321 0.000 2.315 187 Q HA -0.058 4.282 4.340 -0.001 0.000 0.289 187 Q C -0.088 175.868 176.000 -0.073 0.000 1.044 187 Q CA 0.775 56.490 55.803 -0.148 0.000 0.920 187 Q CB 0.762 29.457 28.738 -0.072 0.000 1.214 187 Q HN 0.486 nan 8.270 nan 0.000 0.392 188 D N 0.586 120.955 120.400 -0.053 0.000 2.348 188 D HA -0.148 4.492 4.640 -0.001 0.000 0.216 188 D C 0.226 176.527 176.300 0.003 0.000 0.970 188 D CA 0.885 54.872 54.000 -0.021 0.000 0.889 188 D CB -0.027 40.759 40.800 -0.022 0.000 0.912 188 D HN 0.593 nan 8.370 nan 0.000 0.524 189 D N -1.003 119.403 120.400 0.009 0.000 2.395 189 D HA -0.019 4.620 4.640 -0.001 0.000 0.226 189 D C -0.234 176.087 176.300 0.035 0.000 1.146 189 D CA -0.769 53.235 54.000 0.007 0.000 0.830 189 D CB -0.655 40.142 40.800 -0.004 0.000 0.958 189 D HN 0.278 nan 8.370 nan 0.000 0.501 190 Y N 1.008 121.261 120.300 -0.077 0.000 2.411 190 Y HA 0.389 4.938 4.550 -0.001 0.000 0.333 190 Y C -0.739 175.124 175.900 -0.062 0.000 1.186 190 Y CA -0.867 57.187 58.100 -0.078 0.000 1.381 190 Y CB 0.981 39.377 38.460 -0.107 0.000 1.273 190 Y HN -0.063 nan 8.280 nan 0.000 0.546 191 V N 8.940 128.411 119.914 -0.739 0.000 2.612 191 V HA 0.499 4.619 4.120 -0.001 0.000 0.301 191 V C -2.649 172.956 176.094 -0.814 0.000 1.059 191 V CA -2.228 59.671 62.300 -0.669 0.000 0.886 191 V CB 1.763 33.413 31.823 -0.288 0.000 1.007 191 V HN 0.809 nan 8.190 nan 0.000 0.426 192 P HA 0.286 nan 4.420 nan 0.000 0.276 192 P C -0.323 176.900 177.300 -0.128 0.000 1.230 192 P CA 0.135 63.008 63.100 -0.380 0.000 0.776 192 P CB 0.759 32.360 31.700 -0.165 0.000 0.888 193 S N 1.254 116.961 115.700 0.011 0.000 2.593 193 S HA 0.087 4.557 4.470 -0.001 0.000 0.269 193 S C 0.928 175.549 174.600 0.035 0.000 1.334 193 S CA -0.217 58.002 58.200 0.032 0.000 1.015 193 S CB 0.469 63.721 63.200 0.087 0.000 0.912 193 S HN 0.306 nan 8.310 nan 0.000 0.541 194 D N 0.646 121.048 120.400 0.003 0.000 2.149 194 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 194 D C 1.937 178.231 176.300 -0.009 0.000 1.001 194 D CA 1.749 55.739 54.000 -0.017 0.000 0.849 194 D CB -0.281 40.496 40.800 -0.039 0.000 0.939 194 D HN 0.783 nan 8.370 nan 0.000 0.449 195 Q N -0.125 119.683 119.800 0.013 0.000 2.167 195 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 195 Q C 1.191 177.189 176.000 -0.002 0.000 0.970 195 Q CA 1.218 57.006 55.803 -0.025 0.000 0.855 195 Q CB 0.158 28.898 28.738 0.003 0.000 0.911 195 Q HN 0.229 nan 8.270 nan 0.000 0.438 196 D N 0.132 120.647 120.400 0.192 0.000 2.117 196 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 196 D C 1.684 178.135 176.300 0.251 0.000 0.987 196 D CA 0.739 54.965 54.000 0.376 0.000 0.829 196 D CB -0.070 41.002 40.800 0.453 0.000 0.961 196 D HN 0.200 nan 8.370 nan 0.000 0.460 197 L N 0.379 121.670 121.223 0.113 0.000 2.141 197 L HA -0.029 4.311 4.340 -0.001 0.000 0.209 197 L C 2.351 179.229 176.870 0.014 0.000 1.094 197 L CA 0.923 55.797 54.840 0.056 0.000 0.763 197 L CB -1.022 41.037 42.059 -0.000 0.000 0.908 197 L HN 0.160 nan 8.230 nan 0.000 0.437 198 L N -0.904 120.299 121.223 -0.033 0.000 2.083 198 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 198 L C 2.640 179.454 176.870 -0.093 0.000 1.083 198 L CA 0.940 55.732 54.840 -0.080 0.000 0.752 198 L CB -0.363 41.624 42.059 -0.121 0.000 0.899 198 L HN 0.268 nan 8.230 nan 0.000 0.433 199 R N -0.531 119.895 120.500 -0.123 0.000 2.200 199 R HA 0.025 4.365 4.340 -0.001 0.000 0.208 199 R C 0.866 177.183 176.300 0.029 0.000 1.033 199 R CA 0.120 56.098 56.100 -0.203 0.000 1.000 199 R CB -0.770 29.163 30.300 -0.613 0.000 0.906 199 R HN 0.296 nan 8.270 nan 0.000 0.462 200 C N 4.087 123.504 119.300 0.196 0.000 2.662 200 C HA 0.097 4.557 4.460 -0.001 0.000 0.402 200 C C 0.956 176.026 174.990 0.132 0.000 1.397 200 C CA -0.615 58.561 59.018 0.263 0.000 1.575 200 C CB -0.754 27.101 27.740 0.192 0.000 2.406 200 C HN 0.186 nan 8.230 nan 0.000 0.609 201 R N 4.970 125.557 120.500 0.145 0.000 2.254 201 R HA 0.648 4.988 4.340 -0.001 0.000 0.318 201 R C -1.346 175.002 176.300 0.080 0.000 1.031 201 R CA -0.072 56.082 56.100 0.090 0.000 0.905 201 R CB 1.126 31.481 30.300 0.092 0.000 1.050 201 R HN 0.666 nan 8.270 nan 0.000 0.456 202 V N 5.690 125.639 119.914 0.059 0.000 2.808 202 V HA 0.259 4.379 4.120 -0.001 0.000 0.308 202 V C -0.545 175.588 176.094 0.065 0.000 1.099 202 V CA -1.007 61.326 62.300 0.055 0.000 0.920 202 V CB 2.308 34.151 31.823 0.032 0.000 1.014 202 V HN 0.687 nan 8.190 nan 0.000 0.425 203 L N 4.538 125.807 121.223 0.077 0.000 2.416 203 L HA 0.488 4.828 4.340 -0.001 0.000 0.272 203 L C 0.654 177.604 176.870 0.133 0.000 1.161 203 L CA 0.736 55.635 54.840 0.098 0.000 0.845 203 L CB 1.434 43.548 42.059 0.092 0.000 1.119 203 L HN 0.887 nan 8.230 nan 0.000 0.464 204 T N 1.204 115.861 114.554 0.172 0.000 2.738 204 T HA 0.359 4.709 4.350 -0.001 0.000 0.298 204 T C 0.054 174.901 174.700 0.245 0.000 0.962 204 T CA -0.608 61.661 62.100 0.283 0.000 0.972 204 T CB 0.846 69.904 68.868 0.316 0.000 0.928 204 T HN 0.558 nan 8.240 nan 0.000 0.474 205 S N 2.967 118.830 115.700 0.271 0.000 2.498 205 S HA 0.728 5.197 4.470 -0.001 0.000 0.324 205 S C 0.622 175.247 174.600 0.042 0.000 1.071 205 S CA 0.583 58.873 58.200 0.150 0.000 1.113 205 S CB -0.391 62.889 63.200 0.133 0.000 0.976 205 S HN 1.541 nan 8.310 nan 0.000 0.462 206 G N 4.124 112.877 108.800 -0.077 0.000 2.378 206 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.198 206 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.198 206 G C -1.333 173.318 174.900 -0.415 0.000 1.223 206 G CA -0.459 44.483 45.100 -0.264 0.000 1.088 206 G HN 0.822 nan 8.290 nan 0.000 0.530 207 I N 0.164 120.378 120.570 -0.594 0.000 2.533 207 I HA 0.604 4.774 4.170 -0.001 0.000 0.290 207 I C -1.114 174.667 176.117 -0.560 0.000 1.056 207 I CA -0.588 60.465 61.300 -0.411 0.000 1.057 207 I CB 1.877 39.834 38.000 -0.072 0.000 1.240 207 I HN 0.330 nan 8.210 nan 0.000 0.423 208 F N 3.789 123.823 119.950 0.140 0.000 2.477 208 F HA 0.384 4.911 4.527 0.000 0.000 0.335 208 F C 0.252 176.091 175.800 0.064 0.000 1.130 208 F CA -0.805 57.252 58.000 0.094 0.000 0.948 208 F CB 1.510 40.543 39.000 0.054 0.000 1.154 208 F HN 0.362 nan 8.300 nan 0.000 0.439 209 E N 1.967 122.281 120.200 0.191 0.000 2.130 209 E HA 0.361 4.710 4.350 -0.001 0.000 0.284 209 E C -0.990 175.579 176.600 -0.051 0.000 1.018 209 E CA -0.226 56.141 56.400 -0.054 0.000 0.817 209 E CB 0.834 30.530 29.700 -0.007 0.000 1.078 209 E HN 0.585 nan 8.360 nan 0.000 0.396 210 T N 5.543 120.028 114.554 -0.114 0.000 2.788 210 T HA 0.243 4.592 4.350 -0.001 0.000 0.296 210 T C -0.819 173.846 174.700 -0.057 0.000 1.009 210 T CA -0.824 61.252 62.100 -0.040 0.000 0.949 210 T CB 0.592 69.466 68.868 0.011 0.000 0.946 210 T HN 0.370 nan 8.240 nan 0.000 0.453 211 K N 3.521 123.856 120.400 -0.107 0.000 2.213 211 K HA 0.755 5.074 4.320 -0.001 0.000 0.270 211 K C -0.614 176.004 176.600 0.029 0.000 1.002 211 K CA -0.834 55.302 56.287 -0.251 0.000 0.868 211 K CB 0.991 33.200 32.500 -0.486 0.000 1.093 211 K HN 0.558 nan 8.250 nan 0.000 0.454 212 F N -1.087 118.802 119.950 -0.102 0.000 2.754 212 F HA 0.476 5.002 4.527 -0.001 0.000 0.320 212 F C -1.648 174.210 175.800 0.097 0.000 1.156 212 F CA -1.211 56.785 58.000 -0.006 0.000 0.950 212 F CB 1.482 40.480 39.000 -0.004 0.000 1.388 212 F HN 0.474 nan 8.300 nan 0.000 0.485 213 Q N 1.050 121.003 119.800 0.257 0.000 2.389 213 Q HA 0.696 5.035 4.340 -0.001 0.000 0.277 213 Q C -1.931 174.240 176.000 0.285 0.000 1.082 213 Q CA -1.070 54.850 55.803 0.196 0.000 0.810 213 Q CB 2.522 31.324 28.738 0.107 0.000 1.374 213 Q HN 0.722 nan 8.270 nan 0.000 0.422 214 V N 1.337 121.418 119.914 0.278 0.000 2.447 214 V HA 0.248 4.367 4.120 -0.001 0.000 0.292 214 V C -0.966 175.236 176.094 0.180 0.000 1.021 214 V CA -0.733 61.694 62.300 0.211 0.000 0.850 214 V CB 1.170 33.062 31.823 0.113 0.000 1.005 214 V HN 0.898 nan 8.190 nan 0.000 0.426 215 D N 3.817 124.299 120.400 0.138 0.000 2.716 215 D HA -0.180 4.460 4.640 -0.001 0.000 0.239 215 D C 0.988 177.333 176.300 0.074 0.000 1.125 215 D CA 1.167 55.224 54.000 0.096 0.000 0.681 215 D CB -0.838 40.013 40.800 0.085 0.000 1.070 215 D HN 0.969 nan 8.370 nan 0.000 0.432 216 K N -3.315 117.128 120.400 0.071 0.000 3.596 216 K HA -0.275 4.044 4.320 -0.001 0.000 0.295 216 K C 0.270 176.883 176.600 0.022 0.000 1.230 216 K CA 1.519 57.831 56.287 0.042 0.000 1.029 216 K CB -1.145 31.371 32.500 0.027 0.000 1.303 216 K HN 0.318 nan 8.250 nan 0.000 0.442 217 V N 2.843 122.778 119.914 0.035 0.000 2.555 217 V HA 0.092 4.212 4.120 -0.001 0.000 0.286 217 V C 0.699 176.733 176.094 -0.101 0.000 1.044 217 V CA -0.342 61.939 62.300 -0.032 0.000 1.026 217 V CB 1.090 32.912 31.823 -0.003 0.000 0.981 217 V HN 0.156 nan 8.190 nan 0.000 0.480 218 N N 3.289 121.845 118.700 -0.239 0.000 2.509 218 N HA 0.587 5.327 4.740 -0.001 0.000 0.287 218 N C -1.083 174.076 175.510 -0.584 0.000 1.121 218 N CA -0.167 52.727 53.050 -0.259 0.000 0.977 218 N CB 1.818 40.228 38.487 -0.129 0.000 1.167 218 N HN 0.470 nan 8.380 nan 0.000 0.476 219 F N 0.233 119.974 119.950 -0.349 0.000 2.561 219 F HA 0.249 4.775 4.527 -0.001 0.000 0.313 219 F C -0.157 175.380 175.800 -0.437 0.000 1.126 219 F CA -0.743 57.009 58.000 -0.414 0.000 0.918 219 F CB 1.307 39.764 39.000 -0.905 0.000 1.199 219 F HN 0.344 nan 8.300 nan 0.000 0.444 220 H N 3.295 122.320 119.070 -0.074 0.000 2.541 220 H HA 0.527 5.083 4.556 -0.001 0.000 0.316 220 H C -0.590 174.609 175.328 -0.216 0.000 1.043 220 H CA -0.356 55.579 56.048 -0.188 0.000 1.232 220 H CB 1.558 31.217 29.762 -0.172 0.000 1.406 220 H HN 0.577 nan 8.280 nan 0.000 0.469 221 M N 3.911 123.388 119.600 -0.205 0.000 2.336 221 M HA 0.432 4.911 4.480 -0.001 0.000 0.342 221 M C -1.482 174.621 176.300 -0.328 0.000 1.128 221 M CA -0.661 54.588 55.300 -0.086 0.000 1.016 221 M CB 0.864 33.543 32.600 0.132 0.000 1.665 221 M HN 0.441 nan 8.290 nan 0.000 0.445 222 F N 2.109 122.122 119.950 0.105 0.000 2.449 222 F HA 0.375 4.902 4.527 -0.000 0.000 0.342 222 F C -0.235 175.587 175.800 0.037 0.000 1.127 222 F CA -0.866 57.181 58.000 0.077 0.000 0.975 222 F CB 1.223 40.257 39.000 0.056 0.000 1.146 222 F HN 0.400 nan 8.300 nan 0.000 0.444 223 D N 2.995 123.526 120.400 0.219 0.000 2.217 223 D HA 0.572 5.212 4.640 -0.001 0.000 0.243 223 D C -1.051 175.331 176.300 0.136 0.000 1.054 223 D CA -0.180 53.915 54.000 0.159 0.000 0.838 223 D CB 1.808 42.735 40.800 0.211 0.000 1.162 223 D HN 0.335 nan 8.370 nan 0.000 0.472 224 V N 0.364 120.325 119.914 0.080 0.000 3.001 224 V HA 0.912 5.032 4.120 -0.001 0.000 0.314 224 V C 0.536 176.766 176.094 0.225 0.000 1.099 224 V CA -1.094 61.278 62.300 0.120 0.000 0.989 224 V CB 1.482 33.298 31.823 -0.012 0.000 1.040 224 V HN 0.515 nan 8.190 nan 0.000 0.434 225 G N 0.746 109.733 108.800 0.313 0.000 2.364 225 G HA2 0.461 4.421 3.960 -0.001 0.000 0.267 225 G HA3 0.461 4.421 3.960 -0.001 0.000 0.267 225 G C 0.858 176.021 174.900 0.437 0.000 1.233 225 G CA 0.118 45.395 45.100 0.295 0.000 0.885 225 G HN 1.493 nan 8.290 nan 0.000 0.490 226 G N 1.346 110.342 108.800 0.327 0.000 2.551 226 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.216 226 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.216 226 G C 0.877 175.910 174.900 0.222 0.000 1.137 226 G CA -0.060 45.260 45.100 0.366 0.000 0.798 226 G HN 0.581 nan 8.290 nan 0.000 0.536 227 Q N 0.276 120.164 119.800 0.146 0.000 2.361 227 Q HA 0.140 4.479 4.340 -0.001 0.000 0.276 227 Q C 1.161 177.171 176.000 0.016 0.000 1.022 227 Q CA -0.076 55.774 55.803 0.078 0.000 0.898 227 Q CB 0.877 29.658 28.738 0.071 0.000 1.246 227 Q HN 0.322 nan 8.270 nan 0.000 0.410 228 R N 1.566 122.062 120.500 -0.007 0.000 2.113 228 R HA -0.207 4.133 4.340 -0.001 0.000 0.244 228 R C 1.209 177.455 176.300 -0.090 0.000 1.142 228 R CA 1.969 58.032 56.100 -0.062 0.000 0.953 228 R CB -0.037 30.245 30.300 -0.029 0.000 0.860 228 R HN 0.627 nan 8.270 nan 0.000 0.438 229 D N 0.188 120.562 120.400 -0.045 0.000 2.182 229 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 229 D C 1.706 177.970 176.300 -0.060 0.000 0.986 229 D CA 1.064 55.038 54.000 -0.043 0.000 0.847 229 D CB -0.090 40.703 40.800 -0.011 0.000 0.942 229 D HN 0.233 nan 8.370 nan 0.000 0.467 230 E N 0.174 120.344 120.200 -0.050 0.000 2.230 230 E HA 0.032 4.382 4.350 -0.001 0.000 0.192 230 E C 2.006 178.524 176.600 -0.136 0.000 0.987 230 E CA 0.100 56.489 56.400 -0.019 0.000 0.841 230 E CB -0.019 29.731 29.700 0.084 0.000 0.783 230 E HN 0.334 nan 8.360 nan 0.000 0.481 231 R N 1.100 121.360 120.500 -0.401 0.000 2.211 231 R HA -0.141 4.199 4.340 -0.001 0.000 0.240 231 R C 2.300 178.192 176.300 -0.679 0.000 1.144 231 R CA 1.298 56.737 56.100 -1.103 0.000 0.992 231 R CB -0.405 29.234 30.300 -1.103 0.000 0.869 231 R HN 0.178 nan 8.270 nan 0.000 0.462 232 R N 0.820 121.132 120.500 -0.313 0.000 2.285 232 R HA -0.083 4.256 4.340 -0.001 0.000 0.213 232 R C 1.180 177.415 176.300 -0.109 0.000 1.068 232 R CA 1.247 57.238 56.100 -0.181 0.000 1.004 232 R CB -0.094 30.134 30.300 -0.120 0.000 0.873 232 R HN 0.135 nan 8.270 nan 0.000 0.467 233 K N -0.269 120.110 120.400 -0.036 0.000 2.314 233 K HA 0.004 4.324 4.320 -0.001 0.000 0.198 233 K C 1.341 178.035 176.600 0.156 0.000 1.045 233 K CA 0.495 56.811 56.287 0.049 0.000 0.988 233 K CB 0.011 32.558 32.500 0.078 0.000 0.783 233 K HN 0.103 nan 8.250 nan 0.000 0.484 234 W N 1.603 122.880 121.300 -0.039 0.000 2.302 234 W HA -0.245 4.417 4.660 0.002 0.000 0.320 234 W C 1.878 178.302 176.519 -0.160 0.000 1.241 234 W CA 0.317 57.694 57.345 0.053 0.000 1.264 234 W CB -1.054 28.537 29.460 0.218 0.000 1.154 234 W HN 0.017 nan 8.180 nan 0.000 0.483 235 I N 0.855 121.196 120.570 -0.382 0.000 2.227 235 I HA -0.371 3.799 4.170 -0.001 0.000 0.250 235 I C 1.994 177.848 176.117 -0.439 0.000 1.087 235 I CA 1.908 62.647 61.300 -0.935 0.000 1.352 235 I CB -1.076 36.527 38.000 -0.662 0.000 1.043 235 I HN 0.264 nan 8.210 nan 0.000 0.425 236 Q N -1.258 118.426 119.800 -0.194 0.000 2.439 236 Q HA -0.175 4.165 4.340 -0.001 0.000 0.211 236 Q C 1.668 177.613 176.000 -0.092 0.000 0.978 236 Q CA 1.194 56.920 55.803 -0.129 0.000 0.897 236 Q CB -0.052 28.634 28.738 -0.087 0.000 0.956 236 Q HN 0.545 nan 8.270 nan 0.000 0.483 237 C N -0.695 118.613 119.300 0.014 0.000 2.994 237 C HA 0.236 4.696 4.460 -0.001 0.000 0.284 237 C C 1.018 176.090 174.990 0.136 0.000 1.404 237 C CA -0.669 58.313 59.018 -0.061 0.000 1.775 237 C CB -0.761 26.862 27.740 -0.195 0.000 2.458 237 C HN 0.390 nan 8.230 nan 0.000 0.593 238 F N 1.378 121.249 119.950 -0.131 0.000 2.473 238 F HA 0.154 4.681 4.527 0.001 0.000 0.294 238 F C 1.311 177.069 175.800 -0.069 0.000 1.103 238 F CA 0.438 58.398 58.000 -0.066 0.000 1.442 238 F CB -0.558 38.419 39.000 -0.039 0.000 1.097 238 F HN 0.195 nan 8.300 nan 0.000 0.547 239 N N 0.424 119.165 118.700 0.068 0.000 2.529 239 N HA 0.079 4.819 4.740 -0.001 0.000 0.278 239 N C -0.932 174.563 175.510 -0.024 0.000 1.146 239 N CA 0.106 53.160 53.050 0.006 0.000 0.980 239 N CB 0.256 38.720 38.487 -0.039 0.000 1.124 239 N HN -0.002 nan 8.380 nan 0.000 0.458 240 D N 0.331 120.723 120.400 -0.013 0.000 2.904 240 D HA -0.157 4.482 4.640 -0.001 0.000 0.231 240 D C -1.612 174.675 176.300 -0.022 0.000 1.185 240 D CA 0.583 54.571 54.000 -0.020 0.000 0.783 240 D CB -0.399 40.380 40.800 -0.035 0.000 0.961 240 D HN 0.089 nan 8.370 nan 0.000 0.409 241 V N 1.177 121.090 119.914 -0.002 0.000 2.531 241 V HA 0.277 4.397 4.120 -0.001 0.000 0.301 241 V C 1.410 177.537 176.094 0.054 0.000 1.034 241 V CA -0.257 62.051 62.300 0.014 0.000 0.865 241 V CB 2.057 33.861 31.823 -0.031 0.000 0.995 241 V HN 0.432 nan 8.190 nan 0.000 0.424 242 T N 3.559 118.174 114.554 0.102 0.000 2.643 242 T HA 0.130 4.480 4.350 -0.001 0.000 0.264 242 T C 0.460 175.237 174.700 0.127 0.000 1.045 242 T CA 1.534 63.716 62.100 0.137 0.000 1.155 242 T CB 0.056 69.053 68.868 0.217 0.000 0.863 242 T HN 1.003 nan 8.240 nan 0.000 0.420 243 A N 0.069 122.967 122.820 0.129 0.000 2.589 243 A HA 0.593 4.913 4.320 -0.001 0.000 0.296 243 A C -1.422 176.223 177.584 0.102 0.000 1.062 243 A CA -0.877 51.236 52.037 0.126 0.000 0.686 243 A CB 1.078 20.171 19.000 0.155 0.000 1.282 243 A HN 0.170 nan 8.150 nan 0.000 0.404 244 I N 1.834 122.459 120.570 0.092 0.000 2.441 244 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 244 I C -0.141 176.043 176.117 0.111 0.000 1.049 244 I CA -0.138 61.205 61.300 0.072 0.000 1.381 244 I CB 0.568 38.612 38.000 0.073 0.000 1.409 244 I HN 0.444 nan 8.210 nan 0.000 0.523 245 I N 6.778 127.368 120.570 0.034 0.000 2.328 245 I HA 0.224 4.394 4.170 -0.001 0.000 0.287 245 I C -0.614 175.487 176.117 -0.027 0.000 1.012 245 I CA -0.473 60.786 61.300 -0.069 0.000 1.195 245 I CB 0.977 38.781 38.000 -0.326 0.000 1.350 245 I HN 0.348 nan 8.210 nan 0.000 0.464 246 F N 8.057 127.973 119.950 -0.058 0.000 2.361 246 F HA 0.516 5.042 4.527 -0.001 0.000 0.364 246 F C -0.332 175.439 175.800 -0.049 0.000 1.117 246 F CA -0.607 57.382 58.000 -0.018 0.000 1.071 246 F CB 0.939 40.009 39.000 0.117 0.000 1.188 246 F HN 0.049 nan 8.300 nan 0.000 0.464 247 V N 6.471 126.084 119.914 -0.503 0.000 2.481 247 V HA 0.569 4.689 4.120 -0.001 0.000 0.286 247 V C -0.387 175.458 176.094 -0.414 0.000 1.042 247 V CA -0.809 61.306 62.300 -0.309 0.000 0.928 247 V CB 1.241 32.940 31.823 -0.206 0.000 0.986 247 V HN 0.529 nan 8.190 nan 0.000 0.462 248 V N 2.929 122.709 119.914 -0.223 0.000 2.588 248 V HA 0.637 4.757 4.120 -0.001 0.000 0.304 248 V C 0.384 176.433 176.094 -0.075 0.000 1.042 248 V CA -0.634 61.573 62.300 -0.155 0.000 0.877 248 V CB 2.020 33.712 31.823 -0.218 0.000 0.996 248 V HN 1.008 nan 8.190 nan 0.000 0.425 249 A N 2.951 125.754 122.820 -0.028 0.000 2.915 249 A HA 0.366 4.686 4.320 -0.001 0.000 0.292 249 A C 1.623 179.206 177.584 -0.001 0.000 1.632 249 A CA 0.409 52.437 52.037 -0.015 0.000 1.337 249 A CB -0.282 18.713 19.000 -0.007 0.000 1.111 249 A HN 1.240 nan 8.150 nan 0.000 0.569 250 S N 1.440 117.129 115.700 -0.018 0.000 2.420 250 S HA -0.232 4.238 4.470 -0.001 0.000 0.237 250 S C 1.892 176.497 174.600 0.008 0.000 1.023 250 S CA 1.972 60.161 58.200 -0.019 0.000 0.991 250 S CB -0.665 62.509 63.200 -0.042 0.000 0.792 250 S HN 1.305 nan 8.310 nan 0.000 0.488 251 S N 0.650 116.359 115.700 0.015 0.000 2.515 251 S HA 0.125 4.595 4.470 -0.001 0.000 0.231 251 S C 1.252 175.853 174.600 0.002 0.000 0.987 251 S CA 0.499 58.727 58.200 0.047 0.000 0.936 251 S CB -0.595 62.604 63.200 -0.002 0.000 0.766 251 S HN 0.424 nan 8.310 nan 0.000 0.528 252 S N 2.006 117.696 115.700 -0.018 0.000 2.767 252 S HA 0.209 4.678 4.470 -0.001 0.000 0.253 252 S C 0.583 175.134 174.600 -0.083 0.000 1.082 252 S CA -0.504 57.649 58.200 -0.078 0.000 1.148 252 S CB -0.809 62.376 63.200 -0.025 0.000 0.808 252 S HN 0.840 nan 8.310 nan 0.000 0.466 253 Y N 1.042 121.235 120.300 -0.179 0.000 2.544 253 Y HA 0.205 4.755 4.550 -0.001 0.000 0.286 253 Y C 1.197 176.906 175.900 -0.317 0.000 1.141 253 Y CA 0.527 58.497 58.100 -0.216 0.000 1.299 253 Y CB -0.510 37.735 38.460 -0.359 0.000 1.030 253 Y HN 0.339 nan 8.280 nan 0.000 0.543 254 N N 1.264 119.376 118.700 -0.979 0.000 2.184 254 N HA 0.118 4.857 4.740 -0.001 0.000 0.206 254 N C -0.168 175.103 175.510 -0.398 0.000 1.151 254 N CA 0.127 52.454 53.050 -1.204 0.000 0.878 254 N CB -0.143 37.555 38.487 -1.315 0.000 1.014 254 N HN 0.525 nan 8.380 nan 0.000 0.512 255 M N -0.369 119.097 119.600 -0.223 0.000 2.464 255 M HA 0.608 5.088 4.480 -0.001 0.000 0.308 255 M C -0.274 176.031 176.300 0.008 0.000 1.127 255 M CA -1.394 53.856 55.300 -0.084 0.000 0.913 255 M CB 2.445 34.966 32.600 -0.132 0.000 1.689 255 M HN -0.176 nan 8.290 nan 0.000 0.445 256 V N 1.009 120.945 119.914 0.037 0.000 3.083 256 V HA 0.582 4.702 4.120 -0.001 0.000 0.306 256 V C 0.433 176.555 176.094 0.048 0.000 1.077 256 V CA -0.883 61.452 62.300 0.059 0.000 1.073 256 V CB 0.803 32.664 31.823 0.063 0.000 1.081 256 V HN 0.988 nan 8.190 nan 0.000 0.474 257 I N -0.023 120.582 120.570 0.059 0.000 3.079 257 I HA 0.437 4.607 4.170 -0.001 0.000 0.295 257 I C 1.495 177.644 176.117 0.052 0.000 1.094 257 I CA -0.449 60.886 61.300 0.057 0.000 1.295 257 I CB 0.496 38.536 38.000 0.067 0.000 1.443 257 I HN 0.603 nan 8.210 nan 0.000 0.607 258 R N 0.934 121.465 120.500 0.052 0.000 2.062 258 R HA -0.052 4.287 4.340 -0.001 0.000 0.226 258 R C 1.932 178.260 176.300 0.047 0.000 1.125 258 R CA 1.511 57.642 56.100 0.052 0.000 0.966 258 R CB -0.258 30.074 30.300 0.054 0.000 0.861 258 R HN 0.731 nan 8.270 nan 0.000 0.433 259 E N 0.563 120.791 120.200 0.046 0.000 2.160 259 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 259 E C 0.862 177.482 176.600 0.034 0.000 0.991 259 E CA 1.782 58.205 56.400 0.038 0.000 0.810 259 E CB 0.008 29.728 29.700 0.034 0.000 0.742 259 E HN 0.535 nan 8.360 nan 0.000 0.466 260 D N -2.807 117.615 120.400 0.037 0.000 2.514 260 D HA 0.054 4.694 4.640 -0.001 0.000 0.225 260 D C 0.143 176.465 176.300 0.037 0.000 1.159 260 D CA -0.165 53.855 54.000 0.033 0.000 0.823 260 D CB -0.063 40.755 40.800 0.030 0.000 1.097 260 D HN -0.086 nan 8.370 nan 0.000 0.519 261 N N 0.268 118.994 118.700 0.043 0.000 2.708 261 N HA -0.222 4.518 4.740 -0.001 0.000 0.251 261 N C 0.305 175.842 175.510 0.046 0.000 1.123 261 N CA 1.298 54.377 53.050 0.047 0.000 0.739 261 N CB -0.839 37.677 38.487 0.047 0.000 1.113 261 N HN 0.630 nan 8.380 nan 0.000 0.561 262 Q N -2.684 117.143 119.800 0.044 0.000 2.506 262 Q HA 0.142 4.482 4.340 -0.001 0.000 0.239 262 Q C -0.328 175.700 176.000 0.047 0.000 0.782 262 Q CA 0.161 55.989 55.803 0.041 0.000 0.972 262 Q CB 0.442 29.199 28.738 0.032 0.000 1.304 262 Q HN 0.201 nan 8.270 nan 0.000 0.534 263 T N 2.955 117.538 114.554 0.049 0.000 2.779 263 T HA 0.055 4.405 4.350 -0.001 0.000 0.296 263 T C 0.019 174.765 174.700 0.077 0.000 0.938 263 T CA -0.130 62.004 62.100 0.057 0.000 1.119 263 T CB 0.212 69.114 68.868 0.056 0.000 0.891 263 T HN 0.144 nan 8.240 nan 0.000 0.526 264 N N 3.357 122.111 118.700 0.090 0.000 2.357 264 N HA -0.034 4.706 4.740 -0.001 0.000 0.257 264 N C 1.337 176.935 175.510 0.148 0.000 1.250 264 N CA 0.199 53.330 53.050 0.133 0.000 0.862 264 N CB 0.511 39.100 38.487 0.170 0.000 1.066 264 N HN 0.540 nan 8.380 nan 0.000 0.468 265 R N 2.153 122.732 120.500 0.131 0.000 2.091 265 R HA -0.175 4.165 4.340 -0.001 0.000 0.238 265 R C 1.848 178.245 176.300 0.162 0.000 1.136 265 R CA 1.342 57.513 56.100 0.119 0.000 0.959 265 R CB -0.195 30.147 30.300 0.071 0.000 0.856 265 R HN 0.569 nan 8.270 nan 0.000 0.437 266 L N 0.651 121.994 121.223 0.200 0.000 2.072 266 L HA -0.121 4.218 4.340 -0.001 0.000 0.205 266 L C 2.280 179.300 176.870 0.250 0.000 1.079 266 L CA 1.702 56.669 54.840 0.213 0.000 0.752 266 L CB -0.412 41.724 42.059 0.128 0.000 0.906 266 L HN 0.021 nan 8.230 nan 0.000 0.436 267 Q N 0.063 120.054 119.800 0.318 0.000 2.084 267 Q HA -0.270 4.070 4.340 -0.001 0.000 0.202 267 Q C 2.150 178.249 176.000 0.165 0.000 0.978 267 Q CA 2.071 58.010 55.803 0.226 0.000 0.844 267 Q CB -0.254 28.574 28.738 0.150 0.000 0.898 267 Q HN 0.624 nan 8.270 nan 0.000 0.426 268 E N -0.374 119.929 120.200 0.170 0.000 2.058 268 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 268 E C 1.720 178.467 176.600 0.245 0.000 0.997 268 E CA 1.764 58.267 56.400 0.173 0.000 0.801 268 E CB -0.594 29.197 29.700 0.151 0.000 0.746 268 E HN 0.412 nan 8.360 nan 0.000 0.450 269 A N 0.585 123.576 122.820 0.286 0.000 1.883 269 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 269 A C 2.361 180.256 177.584 0.517 0.000 1.186 269 A CA 1.577 53.885 52.037 0.452 0.000 0.624 269 A CB -0.872 18.402 19.000 0.456 0.000 0.822 269 A HN 0.367 nan 8.150 nan 0.000 0.444 270 L N -0.213 121.130 121.223 0.199 0.000 1.989 270 L HA -0.261 4.078 4.340 -0.001 0.000 0.211 270 L C 2.472 179.417 176.870 0.125 0.000 1.071 270 L CA 1.627 56.421 54.840 -0.077 0.000 0.749 270 L CB -0.685 41.242 42.059 -0.220 0.000 0.890 270 L HN 0.450 nan 8.230 nan 0.000 0.431 271 N N -0.061 118.723 118.700 0.140 0.000 2.104 271 N HA -0.208 4.531 4.740 -0.001 0.000 0.190 271 N C 1.788 177.418 175.510 0.200 0.000 1.024 271 N CA 1.212 54.345 53.050 0.138 0.000 0.853 271 N CB -0.369 38.187 38.487 0.114 0.000 1.008 271 N HN 0.164 nan 8.380 nan 0.000 0.424 272 L N 0.503 121.913 121.223 0.312 0.000 2.083 272 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 272 L C 2.010 179.114 176.870 0.389 0.000 1.083 272 L CA 1.249 56.346 54.840 0.429 0.000 0.752 272 L CB -0.840 41.590 42.059 0.619 0.000 0.899 272 L HN 0.015 nan 8.230 nan 0.000 0.433 273 F N 0.382 120.386 119.950 0.089 0.000 2.113 273 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 273 F C 2.543 178.312 175.800 -0.053 0.000 1.103 273 F CA 2.008 59.806 58.000 -0.336 0.000 1.248 273 F CB -0.421 38.467 39.000 -0.187 0.000 0.999 273 F HN 0.060 nan 8.300 nan 0.000 0.475 274 K N -0.262 120.115 120.400 -0.040 0.000 2.063 274 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 274 K C 2.387 178.979 176.600 -0.014 0.000 1.048 274 K CA 1.607 57.853 56.287 -0.068 0.000 0.928 274 K CB -0.431 32.079 32.500 0.017 0.000 0.713 274 K HN 0.243 nan 8.250 nan 0.000 0.442 275 S N 0.610 116.343 115.700 0.055 0.000 2.374 275 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 275 S C 1.805 176.469 174.600 0.108 0.000 1.037 275 S CA 1.200 59.461 58.200 0.100 0.000 1.024 275 S CB -0.102 63.199 63.200 0.169 0.000 0.861 275 S HN 0.253 nan 8.310 nan 0.000 0.456 276 I N 0.035 120.654 120.570 0.082 0.000 2.339 276 I HA -0.083 4.086 4.170 -0.001 0.000 0.245 276 I C 2.122 178.190 176.117 -0.081 0.000 1.096 276 I CA 0.755 62.096 61.300 0.068 0.000 1.408 276 I CB -1.383 36.680 38.000 0.105 0.000 1.092 276 I HN 0.575 nan 8.210 nan 0.000 0.423 277 W N 2.625 123.640 121.300 -0.476 0.000 2.342 277 W HA -0.223 4.437 4.660 -0.001 0.000 0.297 277 W C 1.388 177.765 176.519 -0.238 0.000 1.213 277 W CA 1.272 58.285 57.345 -0.554 0.000 1.251 277 W CB -0.169 28.710 29.460 -0.968 0.000 1.136 277 W HN 0.202 nan 8.180 nan 0.000 0.526 278 N N 0.954 119.555 118.700 -0.165 0.000 2.235 278 N HA -0.059 4.681 4.740 -0.001 0.000 0.209 278 N C 0.104 175.542 175.510 -0.119 0.000 1.122 278 N CA -0.009 52.945 53.050 -0.161 0.000 0.845 278 N CB -0.354 38.112 38.487 -0.035 0.000 1.004 278 N HN 0.116 nan 8.380 nan 0.000 0.499 279 N N 2.002 120.660 118.700 -0.070 0.000 2.441 279 N HA -0.061 4.679 4.740 -0.001 0.000 0.251 279 N C 1.417 176.865 175.510 -0.103 0.000 1.242 279 N CA 0.126 53.172 53.050 -0.006 0.000 0.898 279 N CB 0.954 39.553 38.487 0.187 0.000 1.100 279 N HN 0.281 nan 8.380 nan 0.000 0.443 280 R N 2.557 122.909 120.500 -0.247 0.000 2.148 280 R HA -0.025 4.315 4.340 -0.001 0.000 0.227 280 R C 0.695 176.789 176.300 -0.343 0.000 1.103 280 R CA 0.975 56.824 56.100 -0.419 0.000 0.983 280 R CB -0.033 29.842 30.300 -0.708 0.000 0.874 280 R HN 0.620 nan 8.270 nan 0.000 0.451 281 W N 1.015 122.363 121.300 0.081 0.000 3.330 281 W HA 0.331 4.990 4.660 -0.003 0.000 0.348 281 W C 0.001 176.555 176.519 0.058 0.000 1.205 281 W CA -0.286 57.122 57.345 0.106 0.000 1.841 281 W CB 0.275 29.871 29.460 0.228 0.000 1.084 281 W HN 0.033 nan 8.180 nan 0.000 0.665 282 L N 0.161 121.466 121.223 0.136 0.000 2.980 282 L HA 0.299 4.639 4.340 -0.001 0.000 0.314 282 L C 1.324 178.190 176.870 -0.006 0.000 1.303 282 L CA -0.142 54.715 54.840 0.030 0.000 0.785 282 L CB 0.268 42.295 42.059 -0.054 0.000 1.190 282 L HN -0.250 nan 8.230 nan 0.000 0.567 283 R N -0.891 119.555 120.500 -0.089 0.000 2.156 283 R HA 0.071 4.411 4.340 -0.001 0.000 0.207 283 R C 1.874 177.937 176.300 -0.396 0.000 1.040 283 R CA 0.957 56.850 56.100 -0.343 0.000 1.013 283 R CB 0.109 30.209 30.300 -0.335 0.000 0.931 283 R HN 0.197 nan 8.270 nan 0.000 0.465 284 T N 1.183 115.655 114.554 -0.137 0.000 2.732 284 T HA 0.014 4.364 4.350 -0.001 0.000 0.261 284 T C 0.677 175.408 174.700 0.052 0.000 1.040 284 T CA 0.732 62.793 62.100 -0.065 0.000 1.145 284 T CB -0.037 68.823 68.868 -0.014 0.000 0.866 284 T HN -0.072 nan 8.240 nan 0.000 0.427 285 I N 2.254 122.874 120.570 0.083 0.000 2.598 285 I HA 0.048 4.218 4.170 -0.001 0.000 0.284 285 I C 0.521 176.707 176.117 0.114 0.000 1.140 285 I CA 0.349 61.703 61.300 0.091 0.000 1.420 285 I CB 0.606 38.620 38.000 0.023 0.000 1.387 285 I HN 0.033 nan 8.210 nan 0.000 0.553 286 S N 4.771 120.575 115.700 0.174 0.000 2.632 286 S HA 0.609 5.079 4.470 -0.001 0.000 0.271 286 S C -0.406 174.336 174.600 0.236 0.000 1.260 286 S CA -0.714 57.626 58.200 0.234 0.000 1.010 286 S CB 1.464 64.919 63.200 0.425 0.000 0.965 286 S HN 0.324 nan 8.310 nan 0.000 0.534 287 V N 2.975 123.068 119.914 0.298 0.000 2.444 287 V HA 0.411 4.531 4.120 -0.001 0.000 0.294 287 V C -0.466 175.850 176.094 0.370 0.000 1.022 287 V CA -0.588 61.900 62.300 0.313 0.000 0.850 287 V CB 1.208 33.254 31.823 0.371 0.000 0.992 287 V HN 0.721 nan 8.190 nan 0.000 0.426 288 I N 5.550 126.335 120.570 0.359 0.000 2.312 288 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 288 I C -0.367 175.988 176.117 0.398 0.000 1.031 288 I CA -0.433 61.120 61.300 0.421 0.000 1.293 288 I CB 1.112 39.375 38.000 0.439 0.000 1.403 288 I HN 0.380 nan 8.210 nan 0.000 0.484 289 L N 8.006 129.408 121.223 0.299 0.000 2.261 289 L HA 0.377 4.717 4.340 -0.001 0.000 0.289 289 L C -0.887 176.108 176.870 0.208 0.000 1.059 289 L CA 0.187 55.103 54.840 0.126 0.000 0.816 289 L CB 0.151 42.084 42.059 -0.211 0.000 1.191 289 L HN 0.286 nan 8.230 nan 0.000 0.431 290 F N 6.235 126.133 119.950 -0.087 0.000 2.395 290 F HA 0.350 4.876 4.527 -0.000 0.000 0.347 290 F C -0.026 175.671 175.800 -0.172 0.000 1.157 290 F CA -0.795 57.154 58.000 -0.086 0.000 1.272 290 F CB -0.028 38.937 39.000 -0.058 0.000 1.607 290 F HN 0.282 nan 8.300 nan 0.000 0.571 291 L N 2.803 123.936 121.223 -0.151 0.000 2.530 291 L HA 0.072 4.412 4.340 -0.001 0.000 0.273 291 L C 0.316 177.152 176.870 -0.057 0.000 1.141 291 L CA 0.258 54.998 54.840 -0.167 0.000 0.905 291 L CB -0.251 41.694 42.059 -0.189 0.000 1.202 291 L HN 0.433 nan 8.230 nan 0.000 0.473 292 N N 2.596 121.270 118.700 -0.043 0.000 2.381 292 N HA 0.421 5.161 4.740 -0.001 0.000 0.294 292 N C -1.007 174.488 175.510 -0.024 0.000 1.216 292 N CA -0.804 52.235 53.050 -0.019 0.000 0.803 292 N CB 1.168 39.661 38.487 0.010 0.000 1.372 292 N HN 0.384 nan 8.380 nan 0.000 0.500 293 K N 0.372 120.756 120.400 -0.026 0.000 3.241 293 K HA -0.146 4.174 4.320 -0.001 0.000 0.270 293 K C -0.054 176.527 176.600 -0.033 0.000 1.118 293 K CA 0.141 56.410 56.287 -0.031 0.000 0.792 293 K CB -0.990 31.493 32.500 -0.028 0.000 1.283 293 K HN 0.596 nan 8.250 nan 0.000 0.480 294 Q N 0.517 120.294 119.800 -0.039 0.000 2.137 294 Q HA -0.120 4.220 4.340 -0.001 0.000 0.198 294 Q C 1.677 177.645 176.000 -0.054 0.000 0.960 294 Q CA 1.916 57.684 55.803 -0.059 0.000 0.847 294 Q CB 0.028 28.721 28.738 -0.074 0.000 0.915 294 Q HN 0.660 nan 8.270 nan 0.000 0.448 295 D N 0.938 121.313 120.400 -0.041 0.000 2.092 295 D HA -0.201 4.439 4.640 -0.001 0.000 0.193 295 D C 2.014 178.305 176.300 -0.015 0.000 0.994 295 D CA 1.011 54.994 54.000 -0.028 0.000 0.828 295 D CB -0.642 40.142 40.800 -0.027 0.000 0.963 295 D HN 0.234 nan 8.370 nan 0.000 0.450 296 L N -0.333 120.881 121.223 -0.015 0.000 2.141 296 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 296 L C 2.713 179.586 176.870 0.005 0.000 1.094 296 L CA 0.284 55.121 54.840 -0.004 0.000 0.763 296 L CB -0.347 41.704 42.059 -0.014 0.000 0.908 296 L HN 0.036 nan 8.230 nan 0.000 0.437 297 L N 0.054 121.276 121.223 -0.002 0.000 2.056 297 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 297 L C 2.665 179.536 176.870 0.002 0.000 1.078 297 L CA 1.914 56.760 54.840 0.009 0.000 0.749 297 L CB -0.638 41.399 42.059 -0.038 0.000 0.901 297 L HN 0.133 nan 8.230 nan 0.000 0.433 298 A N -0.744 122.065 122.820 -0.018 0.000 1.865 298 A HA -0.301 4.018 4.320 -0.001 0.000 0.217 298 A C 2.265 179.856 177.584 0.012 0.000 1.191 298 A CA 1.902 53.930 52.037 -0.014 0.000 0.623 298 A CB -0.894 18.092 19.000 -0.023 0.000 0.826 298 A HN 0.577 nan 8.150 nan 0.000 0.444 299 E N -0.173 120.038 120.200 0.017 0.000 2.068 299 E HA -0.289 4.061 4.350 -0.001 0.000 0.207 299 E C 2.047 178.671 176.600 0.041 0.000 1.032 299 E CA 2.082 58.500 56.400 0.030 0.000 0.839 299 E CB -0.142 29.577 29.700 0.033 0.000 0.758 299 E HN 0.625 nan 8.360 nan 0.000 0.457 300 K N -0.308 120.123 120.400 0.051 0.000 2.097 300 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 300 K C 2.172 178.835 176.600 0.104 0.000 1.049 300 K CA 1.317 57.652 56.287 0.080 0.000 0.933 300 K CB -0.006 32.569 32.500 0.126 0.000 0.717 300 K HN 0.079 nan 8.250 nan 0.000 0.442 301 V N 1.674 121.637 119.914 0.081 0.000 2.358 301 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 301 V C 2.136 178.268 176.094 0.064 0.000 1.047 301 V CA 1.554 63.893 62.300 0.065 0.000 1.035 301 V CB -0.337 31.500 31.823 0.024 0.000 0.658 301 V HN 0.236 nan 8.190 nan 0.000 0.452 302 L N 0.035 121.287 121.223 0.048 0.000 2.179 302 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 302 L C 2.628 179.525 176.870 0.046 0.000 1.096 302 L CA 1.235 56.101 54.840 0.042 0.000 0.779 302 L CB -0.725 41.353 42.059 0.031 0.000 0.922 302 L HN 0.303 nan 8.230 nan 0.000 0.443 303 A N -0.032 122.818 122.820 0.050 0.000 1.969 303 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 303 A C 2.018 179.635 177.584 0.055 0.000 1.169 303 A CA 1.209 53.275 52.037 0.048 0.000 0.635 303 A CB -0.883 18.143 19.000 0.045 0.000 0.810 303 A HN 0.511 nan 8.150 nan 0.000 0.445 304 G N -0.942 107.902 108.800 0.072 0.000 2.166 304 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 304 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 304 G C 0.937 175.889 174.900 0.088 0.000 0.986 304 G CA 1.161 46.311 45.100 0.084 0.000 0.683 304 G HN 0.591 nan 8.290 nan 0.000 0.527 305 K N 0.260 120.707 120.400 0.080 0.000 1.991 305 K HA 0.096 4.416 4.320 -0.001 0.000 0.207 305 K C 1.660 178.324 176.600 0.107 0.000 1.045 305 K CA 1.379 57.709 56.287 0.072 0.000 0.937 305 K CB -0.115 32.410 32.500 0.042 0.000 0.720 305 K HN 0.684 nan 8.250 nan 0.000 0.438 306 S N 2.062 117.840 115.700 0.129 0.000 2.448 306 S HA 0.281 4.751 4.470 -0.001 0.000 0.320 306 S C -0.351 174.450 174.600 0.336 0.000 1.071 306 S CA -1.036 57.300 58.200 0.227 0.000 1.113 306 S CB 1.098 64.384 63.200 0.143 0.000 0.972 306 S HN -0.057 nan 8.310 nan 0.000 0.465 307 K N 3.019 123.628 120.400 0.349 0.000 2.295 307 K HA 0.296 4.615 4.320 -0.001 0.000 0.270 307 K C 1.136 178.031 176.600 0.491 0.000 1.011 307 K CA -0.317 56.176 56.287 0.343 0.000 0.953 307 K CB 0.744 33.399 32.500 0.259 0.000 0.956 307 K HN 0.670 nan 8.250 nan 0.000 0.477 308 I N 1.567 122.303 120.570 0.276 0.000 2.286 308 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 308 I C 2.293 178.648 176.117 0.396 0.000 1.104 308 I CA 1.003 62.362 61.300 0.098 0.000 1.397 308 I CB -0.188 37.393 38.000 -0.698 0.000 1.072 308 I HN 0.644 nan 8.210 nan 0.000 0.417 309 E N 0.737 121.196 120.200 0.431 0.000 2.333 309 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 309 E C 0.606 177.378 176.600 0.286 0.000 1.007 309 E CA 1.228 57.851 56.400 0.372 0.000 0.845 309 E CB -0.525 29.333 29.700 0.264 0.000 0.766 309 E HN 0.478 nan 8.360 nan 0.000 0.507 310 D N -0.634 119.947 120.400 0.302 0.000 2.336 310 D HA 0.021 4.660 4.640 -0.001 0.000 0.229 310 D C 0.319 176.619 176.300 0.001 0.000 1.061 310 D CA 0.385 54.463 54.000 0.130 0.000 0.875 310 D CB 0.010 40.857 40.800 0.077 0.000 0.904 310 D HN 0.345 nan 8.370 nan 0.000 0.525 311 Y N -1.688 118.768 120.300 0.259 0.000 2.550 311 Y HA 0.231 4.780 4.550 -0.001 0.000 0.275 311 Y C 0.171 176.140 175.900 0.115 0.000 1.148 311 Y CA -0.241 58.010 58.100 0.252 0.000 1.200 311 Y CB 0.781 39.546 38.460 0.509 0.000 1.299 311 Y HN -0.230 nan 8.280 nan 0.000 0.509 312 F N 2.119 122.259 119.950 0.318 0.000 2.686 312 F HA 0.412 4.939 4.527 -0.001 0.000 0.365 312 F C -2.027 173.924 175.800 0.252 0.000 1.196 312 F CA -3.030 55.130 58.000 0.267 0.000 1.198 312 F CB 1.125 40.308 39.000 0.305 0.000 1.454 312 F HN -0.182 nan 8.300 nan 0.000 0.539 313 P HA -0.223 nan 4.420 nan 0.000 0.221 313 P C 1.254 178.666 177.300 0.187 0.000 1.145 313 P CA 1.383 64.595 63.100 0.188 0.000 0.795 313 P CB 0.190 31.952 31.700 0.104 0.000 0.775 314 E N -0.757 119.593 120.200 0.250 0.000 2.333 314 E HA -0.195 4.155 4.350 -0.001 0.000 0.198 314 E C 1.732 178.416 176.600 0.140 0.000 1.007 314 E CA 0.636 57.177 56.400 0.235 0.000 0.845 314 E CB -1.181 28.719 29.700 0.333 0.000 0.766 314 E HN 0.183 nan 8.360 nan 0.000 0.507 315 F N 2.530 122.370 119.950 -0.183 0.000 2.186 315 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 315 F C 2.448 178.086 175.800 -0.271 0.000 1.090 315 F CA 0.944 58.552 58.000 -0.653 0.000 1.307 315 F CB -0.599 38.010 39.000 -0.651 0.000 1.019 315 F HN 0.095 nan 8.300 nan 0.000 0.489 316 A N 0.200 122.923 122.820 -0.162 0.000 1.908 316 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 316 A C 1.787 179.281 177.584 -0.150 0.000 1.181 316 A CA 1.129 53.052 52.037 -0.190 0.000 0.627 316 A CB -0.534 18.430 19.000 -0.060 0.000 0.818 316 A HN 0.203 nan 8.150 nan 0.000 0.445 317 R N -0.903 119.564 120.500 -0.055 0.000 4.390 317 R HA 0.313 4.652 4.340 -0.001 0.000 0.229 317 R C -1.657 174.674 176.300 0.051 0.000 1.674 317 R CA 0.039 56.133 56.100 -0.009 0.000 1.526 317 R CB -0.871 29.449 30.300 0.033 0.000 1.418 317 R HN 0.583 nan 8.270 nan 0.000 0.790 318 Y N -0.699 119.482 120.300 -0.197 0.000 2.358 318 Y HA 0.167 4.717 4.550 -0.000 0.000 0.324 318 Y C -0.666 175.122 175.900 -0.186 0.000 1.123 318 Y CA -0.723 57.280 58.100 -0.162 0.000 1.067 318 Y CB 1.448 39.776 38.460 -0.219 0.000 1.230 318 Y HN 0.196 nan 8.280 nan 0.000 0.429 319 T N 1.191 115.435 114.554 -0.518 0.000 2.940 319 T HA 0.403 4.753 4.350 -0.001 0.000 0.288 319 T C -0.144 174.223 174.700 -0.555 0.000 1.033 319 T CA -0.878 60.994 62.100 -0.380 0.000 1.033 319 T CB 1.696 70.421 68.868 -0.237 0.000 1.079 319 T HN 0.659 nan 8.240 nan 0.000 0.496 320 T N 2.361 116.783 114.554 -0.220 0.000 2.901 320 T HA 0.398 4.748 4.350 -0.001 0.000 0.301 320 T C -2.281 172.323 174.700 -0.161 0.000 1.012 320 T CA -1.188 60.852 62.100 -0.099 0.000 1.135 320 T CB -0.518 68.349 68.868 -0.001 0.000 0.936 320 T HN 0.521 nan 8.240 nan 0.000 0.539 321 P HA 0.208 nan 4.420 nan 0.000 0.268 321 P C 0.403 177.610 177.300 -0.154 0.000 1.205 321 P CA -0.125 62.891 63.100 -0.140 0.000 0.771 321 P CB 0.467 32.095 31.700 -0.120 0.000 0.858 322 E N 1.107 121.242 120.200 -0.108 0.000 2.150 322 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 322 E C 1.106 177.654 176.600 -0.086 0.000 0.985 322 E CA 1.088 57.435 56.400 -0.087 0.000 0.814 322 E CB -0.142 29.523 29.700 -0.059 0.000 0.752 322 E HN 0.623 nan 8.360 nan 0.000 0.466 323 D N 0.848 121.197 120.400 -0.085 0.000 2.363 323 D HA -0.007 4.633 4.640 -0.001 0.000 0.226 323 D C 0.266 176.505 176.300 -0.102 0.000 1.020 323 D CA 0.018 53.983 54.000 -0.058 0.000 0.892 323 D CB 0.009 40.801 40.800 -0.013 0.000 0.900 323 D HN -0.016 nan 8.370 nan 0.000 0.531 324 A N 1.142 123.809 122.820 -0.255 0.000 2.488 324 A HA 0.377 4.696 4.320 -0.001 0.000 0.249 324 A C 0.668 178.172 177.584 -0.132 0.000 1.083 324 A CA -0.103 51.645 52.037 -0.481 0.000 0.768 324 A CB 0.122 18.657 19.000 -0.775 0.000 1.017 324 A HN 0.274 nan 8.150 nan 0.000 0.496 325 T N 1.909 116.509 114.554 0.078 0.000 3.253 325 T HA 0.555 4.904 4.350 -0.001 0.000 0.391 325 T C -2.348 172.461 174.700 0.182 0.000 1.527 325 T CA -1.500 60.677 62.100 0.129 0.000 1.268 325 T CB 0.358 69.316 68.868 0.150 0.000 1.126 325 T HN 0.521 nan 8.240 nan 0.000 0.620 326 P HA 0.252 nan 4.420 nan 0.000 0.271 326 P C 0.053 177.391 177.300 0.064 0.000 1.216 326 P CA -0.253 62.907 63.100 0.100 0.000 0.771 326 P CB 0.832 32.563 31.700 0.052 0.000 0.864 327 E N 3.095 123.321 120.200 0.042 0.000 2.437 327 E HA 0.057 4.407 4.350 -0.001 0.000 0.263 327 E C -1.933 174.676 176.600 0.016 0.000 1.030 327 E CA -1.268 55.147 56.400 0.025 0.000 0.934 327 E CB -0.501 29.200 29.700 0.002 0.000 0.943 327 E HN 0.332 nan 8.360 nan 0.000 0.444 328 P HA -0.089 nan 4.420 nan 0.000 0.253 328 P C 0.480 177.784 177.300 0.007 0.000 1.159 328 P CA 1.225 64.331 63.100 0.012 0.000 0.779 328 P CB -0.078 31.628 31.700 0.010 0.000 0.745 329 G N 2.155 110.960 108.800 0.007 0.000 2.179 329 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.257 329 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.257 329 G C 0.154 175.056 174.900 0.004 0.000 1.010 329 G CA 0.115 45.218 45.100 0.005 0.000 0.736 329 G HN 0.671 nan 8.290 nan 0.000 0.513 330 E N 0.562 120.764 120.200 0.003 0.000 2.354 330 E HA 0.270 4.620 4.350 -0.001 0.000 0.269 330 E C -0.224 176.378 176.600 0.004 0.000 1.036 330 E CA -0.657 55.742 56.400 -0.001 0.000 0.876 330 E CB 0.494 30.188 29.700 -0.010 0.000 1.009 330 E HN 0.165 nan 8.360 nan 0.000 0.416 331 D N 4.830 125.232 120.400 0.005 0.000 2.417 331 D HA -0.002 4.637 4.640 -0.001 0.000 0.250 331 D C -1.425 174.887 176.300 0.020 0.000 1.166 331 D CA -1.685 52.322 54.000 0.012 0.000 0.881 331 D CB 1.321 42.129 40.800 0.014 0.000 1.164 331 D HN 0.357 nan 8.370 nan 0.000 0.467 332 P HA -0.198 nan 4.420 nan 0.000 0.217 332 P C 1.200 178.529 177.300 0.049 0.000 1.151 332 P CA 1.234 64.350 63.100 0.028 0.000 0.849 332 P CB 0.293 32.002 31.700 0.015 0.000 0.787 333 R N -0.511 120.018 120.500 0.049 0.000 2.066 333 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 333 R C 2.419 178.772 176.300 0.090 0.000 1.131 333 R CA 1.217 57.362 56.100 0.075 0.000 0.955 333 R CB -1.207 29.131 30.300 0.063 0.000 0.851 333 R HN 0.088 nan 8.270 nan 0.000 0.432 334 V N 0.990 120.932 119.914 0.047 0.000 2.295 334 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 334 V C 2.235 178.344 176.094 0.024 0.000 1.049 334 V CA 2.303 64.612 62.300 0.014 0.000 1.024 334 V CB -0.710 31.101 31.823 -0.019 0.000 0.648 334 V HN 0.456 nan 8.190 nan 0.000 0.447 335 T N -0.178 114.406 114.554 0.050 0.000 2.597 335 T HA -0.334 4.015 4.350 -0.001 0.000 0.267 335 T C 2.002 176.829 174.700 0.213 0.000 1.053 335 T CA 2.116 64.282 62.100 0.109 0.000 1.165 335 T CB -0.398 68.522 68.868 0.087 0.000 0.863 335 T HN 0.374 nan 8.240 nan 0.000 0.427 336 R N 0.939 121.565 120.500 0.210 0.000 2.112 336 R HA -0.188 4.151 4.340 -0.001 0.000 0.242 336 R C 2.656 179.195 176.300 0.400 0.000 1.137 336 R CA 1.840 58.143 56.100 0.339 0.000 0.944 336 R CB -0.608 29.861 30.300 0.280 0.000 0.857 336 R HN 0.437 nan 8.270 nan 0.000 0.435 337 A N 1.871 124.841 122.820 0.250 0.000 1.877 337 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 337 A C 2.015 179.587 177.584 -0.019 0.000 1.186 337 A CA 1.930 53.986 52.037 0.031 0.000 0.620 337 A CB -0.479 18.458 19.000 -0.106 0.000 0.822 337 A HN 0.576 nan 8.150 nan 0.000 0.443 338 K N -2.079 118.295 120.400 -0.044 0.000 2.097 338 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 338 K C 1.742 178.326 176.600 -0.026 0.000 1.049 338 K CA 1.720 57.901 56.287 -0.177 0.000 0.933 338 K CB -0.509 31.685 32.500 -0.510 0.000 0.717 338 K HN 0.458 nan 8.250 nan 0.000 0.442 339 Y N 0.070 120.433 120.300 0.105 0.000 2.475 339 Y HA -0.027 4.522 4.550 -0.001 0.000 0.289 339 Y C 2.052 178.106 175.900 0.257 0.000 1.121 339 Y CA 0.576 58.853 58.100 0.295 0.000 1.257 339 Y CB -0.065 38.581 38.460 0.310 0.000 1.026 339 Y HN 0.109 nan 8.280 nan 0.000 0.555 340 F N 0.349 120.351 119.950 0.086 0.000 2.146 340 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 340 F C 1.868 177.553 175.800 -0.191 0.000 1.096 340 F CA 1.331 59.136 58.000 -0.325 0.000 1.275 340 F CB -0.711 37.846 39.000 -0.737 0.000 1.008 340 F HN -0.064 nan 8.300 nan 0.000 0.480 341 I N 0.359 120.654 120.570 -0.458 0.000 2.335 341 I HA -0.299 3.871 4.170 -0.001 0.000 0.251 341 I C 2.753 178.807 176.117 -0.106 0.000 1.129 341 I CA 1.433 62.478 61.300 -0.425 0.000 1.402 341 I CB -0.575 37.276 38.000 -0.249 0.000 1.069 341 I HN 0.180 nan 8.210 nan 0.000 0.424 342 R N 1.087 121.582 120.500 -0.009 0.000 2.062 342 R HA -0.184 4.155 4.340 -0.001 0.000 0.231 342 R C 1.858 178.185 176.300 0.045 0.000 1.136 342 R CA 2.057 58.163 56.100 0.011 0.000 0.948 342 R CB -0.178 30.126 30.300 0.006 0.000 0.845 342 R HN 0.260 nan 8.270 nan 0.000 0.430 343 D N 0.684 121.136 120.400 0.087 0.000 2.149 343 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 343 D C 1.843 178.156 176.300 0.021 0.000 0.990 343 D CA 0.972 55.042 54.000 0.117 0.000 0.839 343 D CB -0.211 40.764 40.800 0.292 0.000 0.948 343 D HN 0.304 nan 8.370 nan 0.000 0.460 344 E N -0.134 119.984 120.200 -0.137 0.000 2.097 344 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 344 E C 2.119 178.602 176.600 -0.196 0.000 1.000 344 E CA 0.705 56.969 56.400 -0.226 0.000 0.804 344 E CB -0.367 29.048 29.700 -0.474 0.000 0.740 344 E HN 0.393 nan 8.360 nan 0.000 0.454 345 F N 0.575 120.419 119.950 -0.176 0.000 2.293 345 F HA -0.032 4.494 4.527 -0.001 0.000 0.297 345 F C 2.374 178.107 175.800 -0.112 0.000 1.089 345 F CA 0.527 58.410 58.000 -0.195 0.000 1.377 345 F CB -0.167 38.563 39.000 -0.450 0.000 1.051 345 F HN -0.062 nan 8.300 nan 0.000 0.511 346 L N -0.545 120.707 121.223 0.048 0.000 2.141 346 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 346 L C 2.453 179.301 176.870 -0.037 0.000 1.094 346 L CA 1.053 55.881 54.840 -0.019 0.000 0.763 346 L CB -0.507 41.550 42.059 -0.004 0.000 0.908 346 L HN 0.056 nan 8.230 nan 0.000 0.437 347 R N 0.137 120.634 120.500 -0.004 0.000 2.091 347 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 347 R C 2.241 178.521 176.300 -0.034 0.000 1.136 347 R CA 1.457 57.557 56.100 -0.001 0.000 0.959 347 R CB -0.429 29.883 30.300 0.020 0.000 0.856 347 R HN 0.318 nan 8.270 nan 0.000 0.437 348 I N 0.617 121.156 120.570 -0.051 0.000 2.179 348 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 348 I C 2.623 178.501 176.117 -0.400 0.000 1.088 348 I CA 1.736 62.966 61.300 -0.117 0.000 1.357 348 I CB -0.335 37.636 38.000 -0.048 0.000 1.051 348 I HN 0.242 nan 8.210 nan 0.000 0.409 349 S N -0.458 114.837 115.700 -0.674 0.000 2.368 349 S HA -0.165 4.305 4.470 -0.001 0.000 0.224 349 S C 2.005 176.365 174.600 -0.399 0.000 1.029 349 S CA 1.649 59.001 58.200 -1.413 0.000 0.988 349 S CB -0.993 61.448 63.200 -1.264 0.000 0.838 349 S HN 0.364 nan 8.310 nan 0.000 0.462 350 T N 3.117 117.574 114.554 -0.162 0.000 2.622 350 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 350 T C 2.263 177.016 174.700 0.089 0.000 1.047 350 T CA 1.608 63.715 62.100 0.011 0.000 1.159 350 T CB -1.154 67.723 68.868 0.014 0.000 0.863 350 T HN 0.643 nan 8.240 nan 0.000 0.422 351 A N 1.914 124.777 122.820 0.071 0.000 1.882 351 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 351 A C 1.900 179.570 177.584 0.144 0.000 1.253 351 A CA 2.385 54.480 52.037 0.097 0.000 0.664 351 A CB -1.068 17.980 19.000 0.081 0.000 0.838 351 A HN 0.655 nan 8.150 nan 0.000 0.460 352 S N -4.084 111.771 115.700 0.258 0.000 2.667 352 S HA 0.685 5.155 4.470 -0.001 0.000 0.292 352 S C 1.156 175.953 174.600 0.330 0.000 1.108 352 S CA 0.188 58.525 58.200 0.229 0.000 0.992 352 S CB 1.079 64.375 63.200 0.160 0.000 1.269 352 S HN 2.056 nan 8.310 nan 0.000 0.528 353 G N -0.251 108.610 108.800 0.100 0.000 2.792 353 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.201 353 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.201 353 G C -0.580 174.187 174.900 -0.222 0.000 1.322 353 G CA 0.031 45.117 45.100 -0.022 0.000 0.910 353 G HN 1.027 nan 8.290 nan 0.000 0.535 354 D N 0.312 120.658 120.400 -0.091 0.000 3.082 354 D HA 0.157 4.797 4.640 -0.001 0.000 0.234 354 D C 1.635 177.828 176.300 -0.178 0.000 1.159 354 D CA 2.576 56.509 54.000 -0.112 0.000 0.875 354 D CB -1.333 39.398 40.800 -0.115 0.000 0.946 354 D HN 1.976 nan 8.370 nan 0.000 0.411 355 G N 0.836 109.518 108.800 -0.196 0.000 2.302 355 G HA2 -0.465 3.494 3.960 -0.001 0.000 0.292 355 G HA3 -0.465 3.494 3.960 -0.001 0.000 0.292 355 G C 1.387 176.120 174.900 -0.279 0.000 1.005 355 G CA 1.215 46.157 45.100 -0.263 0.000 0.708 355 G HN 0.579 nan 8.290 nan 0.000 0.527 356 R N -0.369 119.933 120.500 -0.330 0.000 2.173 356 R HA 0.119 4.458 4.340 -0.001 0.000 0.208 356 R C 1.145 177.304 176.300 -0.236 0.000 1.035 356 R CA 1.209 57.142 56.100 -0.279 0.000 1.004 356 R CB 0.091 30.183 30.300 -0.347 0.000 0.917 356 R HN 0.903 nan 8.270 nan 0.000 0.462 357 H N -3.374 115.493 119.070 -0.339 0.000 2.980 357 H HA 0.394 4.949 4.556 -0.001 0.000 0.367 357 H C -1.493 173.655 175.328 -0.301 0.000 1.206 357 H CA -1.108 54.801 56.048 -0.231 0.000 1.126 357 H CB 1.290 30.908 29.762 -0.240 0.000 1.838 357 H HN -0.237 nan 8.280 nan 0.000 0.552 358 Y N -0.222 120.246 120.300 0.280 0.000 2.602 358 Y HA 0.415 4.965 4.550 -0.000 0.000 0.342 358 Y C -0.497 175.353 175.900 -0.084 0.000 1.029 358 Y CA -0.967 57.179 58.100 0.077 0.000 1.080 358 Y CB 2.273 40.594 38.460 -0.232 0.000 1.284 358 Y HN 0.792 nan 8.280 nan 0.000 0.485 359 C N 2.875 122.123 119.300 -0.088 0.000 2.281 359 C HA 0.612 5.072 4.460 -0.001 0.000 0.323 359 C C -1.361 173.391 174.990 -0.397 0.000 1.270 359 C CA -0.816 58.089 59.018 -0.188 0.000 1.559 359 C CB -1.709 25.888 27.740 -0.240 0.000 2.239 359 C HN 0.667 nan 8.230 nan 0.000 0.488 360 Y N 6.647 126.979 120.300 0.053 0.000 2.478 360 Y HA 0.403 4.952 4.550 -0.001 0.000 0.329 360 Y C -2.045 173.719 175.900 -0.227 0.000 0.967 360 Y CA -2.742 55.310 58.100 -0.081 0.000 1.255 360 Y CB 0.438 38.890 38.460 -0.012 0.000 1.103 360 Y HN 0.571 nan 8.280 nan 0.000 0.497 361 P HA 0.234 nan 4.420 nan 0.000 0.274 361 P C -0.764 176.074 177.300 -0.770 0.000 1.237 361 P CA -0.044 62.800 63.100 -0.426 0.000 0.793 361 P CB 0.915 32.338 31.700 -0.461 0.000 0.977 362 H N 0.270 119.073 119.070 -0.446 0.000 3.029 362 H HA 0.275 4.831 4.556 -0.001 0.000 0.358 362 H C -0.744 174.228 175.328 -0.594 0.000 1.129 362 H CA -0.331 55.400 56.048 -0.528 0.000 1.230 362 H CB 0.762 30.191 29.762 -0.554 0.000 1.827 362 H HN 0.312 nan 8.280 nan 0.000 0.530 363 F N 1.756 121.600 119.950 -0.175 0.000 2.438 363 F HA 0.291 4.818 4.527 -0.001 0.000 0.356 363 F C 0.799 176.475 175.800 -0.206 0.000 1.099 363 F CA 0.138 58.016 58.000 -0.204 0.000 1.185 363 F CB 1.033 39.910 39.000 -0.205 0.000 1.115 363 F HN 0.215 nan 8.300 nan 0.000 0.526 364 T N 2.373 116.907 114.554 -0.034 0.000 2.893 364 T HA 0.320 4.670 4.350 -0.001 0.000 0.293 364 T C -1.451 173.216 174.700 -0.055 0.000 1.027 364 T CA -0.666 61.359 62.100 -0.124 0.000 0.988 364 T CB 1.715 70.427 68.868 -0.261 0.000 1.043 364 T HN 0.718 nan 8.240 nan 0.000 0.461 365 C N 3.035 122.302 119.300 -0.056 0.000 2.437 365 C HA 0.716 5.176 4.460 -0.001 0.000 0.307 365 C C 1.753 176.716 174.990 -0.045 0.000 1.093 365 C CA -0.420 58.570 59.018 -0.046 0.000 1.463 365 C CB -1.522 26.189 27.740 -0.048 0.000 1.926 365 C HN 1.079 nan 8.230 nan 0.000 0.420 366 A N 3.432 126.234 122.820 -0.030 0.000 1.978 366 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 366 A C 1.859 179.404 177.584 -0.065 0.000 1.170 366 A CA 2.352 54.373 52.037 -0.027 0.000 0.636 366 A CB -0.430 18.562 19.000 -0.013 0.000 0.810 366 A HN 1.729 nan 8.150 nan 0.000 0.448 367 V N -2.534 117.329 119.914 -0.085 0.000 3.573 367 V HA 0.167 4.286 4.120 -0.001 0.000 0.270 367 V C 0.155 176.186 176.094 -0.106 0.000 1.221 367 V CA 0.926 63.155 62.300 -0.119 0.000 1.163 367 V CB -0.623 31.099 31.823 -0.168 0.000 0.847 367 V HN 0.392 nan 8.190 nan 0.000 0.468 368 D N 0.104 120.454 120.400 -0.082 0.000 2.464 368 D HA 0.324 4.964 4.640 -0.001 0.000 0.243 368 D C 1.149 177.409 176.300 -0.068 0.000 1.104 368 D CA -0.003 53.955 54.000 -0.070 0.000 0.883 368 D CB 1.512 42.278 40.800 -0.057 0.000 1.050 368 D HN 0.120 nan 8.370 nan 0.000 0.524 369 T N 2.106 116.614 114.554 -0.076 0.000 2.977 369 T HA -0.124 4.226 4.350 -0.001 0.000 0.271 369 T C 1.232 175.891 174.700 -0.068 0.000 1.105 369 T CA 0.860 62.909 62.100 -0.085 0.000 1.116 369 T CB 0.063 68.871 68.868 -0.100 0.000 0.878 369 T HN 0.452 nan 8.240 nan 0.000 0.509 370 E N 1.112 121.280 120.200 -0.054 0.000 2.482 370 E HA 0.003 4.353 4.350 -0.001 0.000 0.196 370 E C 1.566 178.145 176.600 -0.034 0.000 1.047 370 E CA 0.536 56.912 56.400 -0.040 0.000 0.869 370 E CB -0.184 29.497 29.700 -0.032 0.000 0.836 370 E HN 0.601 nan 8.360 nan 0.000 0.520 371 N N -0.306 118.369 118.700 -0.042 0.000 2.382 371 N HA 0.012 4.752 4.740 -0.001 0.000 0.200 371 N C 1.425 176.904 175.510 -0.051 0.000 1.122 371 N CA 0.005 53.029 53.050 -0.043 0.000 0.870 371 N CB 0.435 38.894 38.487 -0.047 0.000 1.176 371 N HN -0.133 nan 8.380 nan 0.000 0.474 372 I N 1.782 122.324 120.570 -0.046 0.000 2.163 372 I HA -0.148 4.022 4.170 -0.001 0.000 0.240 372 I C 2.430 178.562 176.117 0.026 0.000 1.081 372 I CA 1.134 62.420 61.300 -0.023 0.000 1.353 372 I CB -1.310 36.660 38.000 -0.049 0.000 1.054 372 I HN 0.314 nan 8.210 nan 0.000 0.407 373 R N 1.028 121.532 120.500 0.006 0.000 2.112 373 R HA -0.235 4.104 4.340 -0.001 0.000 0.242 373 R C 2.496 178.843 176.300 0.078 0.000 1.137 373 R CA 1.976 58.114 56.100 0.064 0.000 0.944 373 R CB -0.363 29.939 30.300 0.003 0.000 0.857 373 R HN 0.208 nan 8.270 nan 0.000 0.435 374 R N 0.172 120.683 120.500 0.018 0.000 2.083 374 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 374 R C 2.384 178.666 176.300 -0.031 0.000 1.137 374 R CA 2.200 58.300 56.100 -0.001 0.000 0.951 374 R CB -0.283 30.010 30.300 -0.011 0.000 0.851 374 R HN 0.411 nan 8.270 nan 0.000 0.434 375 V N -2.349 117.519 119.914 -0.077 0.000 2.535 375 V HA -0.095 4.025 4.120 -0.001 0.000 0.246 375 V C 1.935 177.913 176.094 -0.193 0.000 1.045 375 V CA 1.265 63.421 62.300 -0.239 0.000 1.058 375 V CB -0.873 30.680 31.823 -0.450 0.000 0.689 375 V HN 0.188 nan 8.190 nan 0.000 0.461 376 F N 2.645 122.515 119.950 -0.134 0.000 2.216 376 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 376 F C 2.004 177.758 175.800 -0.076 0.000 1.085 376 F CA 1.959 59.924 58.000 -0.058 0.000 1.326 376 F CB -0.756 38.242 39.000 -0.003 0.000 1.027 376 F HN 0.246 nan 8.300 nan 0.000 0.497 377 N N -0.025 118.632 118.700 -0.070 0.000 2.069 377 N HA -0.221 4.519 4.740 -0.001 0.000 0.191 377 N C 1.387 176.793 175.510 -0.175 0.000 1.031 377 N CA 1.343 54.316 53.050 -0.128 0.000 0.852 377 N CB -0.249 38.224 38.487 -0.022 0.000 1.018 377 N HN 0.274 nan 8.380 nan 0.000 0.423 378 D N 0.491 120.807 120.400 -0.140 0.000 2.182 378 D HA -0.107 4.533 4.640 -0.001 0.000 0.201 378 D C 1.872 178.093 176.300 -0.131 0.000 0.986 378 D CA 0.800 54.749 54.000 -0.084 0.000 0.847 378 D CB -0.218 40.611 40.800 0.048 0.000 0.942 378 D HN 0.408 nan 8.370 nan 0.000 0.467 379 C N 0.515 119.668 119.300 -0.244 0.000 2.475 379 C HA 0.037 4.497 4.460 -0.001 0.000 0.279 379 C C 2.635 177.428 174.990 -0.327 0.000 1.322 379 C CA -0.123 58.748 59.018 -0.245 0.000 1.734 379 C CB -0.653 26.954 27.740 -0.222 0.000 2.005 379 C HN 0.345 nan 8.230 nan 0.000 0.495 380 R N 1.300 121.519 120.500 -0.469 0.000 2.091 380 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 380 R C 2.030 178.218 176.300 -0.185 0.000 1.136 380 R CA 1.852 57.758 56.100 -0.323 0.000 0.959 380 R CB -0.615 29.498 30.300 -0.311 0.000 0.856 380 R HN 0.661 nan 8.270 nan 0.000 0.437 381 D N 1.328 121.627 120.400 -0.167 0.000 2.087 381 D HA -0.196 4.444 4.640 -0.001 0.000 0.192 381 D C 1.853 178.070 176.300 -0.137 0.000 0.993 381 D CA 1.471 55.400 54.000 -0.119 0.000 0.828 381 D CB -0.035 40.709 40.800 -0.094 0.000 0.968 381 D HN 0.212 nan 8.370 nan 0.000 0.448 382 I N 0.833 121.289 120.570 -0.190 0.000 2.361 382 I HA -0.221 3.949 4.170 -0.001 0.000 0.251 382 I C 2.323 178.323 176.117 -0.196 0.000 1.133 382 I CA 0.536 61.672 61.300 -0.273 0.000 1.413 382 I CB -0.188 37.501 38.000 -0.518 0.000 1.073 382 I HN 0.059 nan 8.210 nan 0.000 0.424 383 I N 1.587 122.057 120.570 -0.167 0.000 3.164 383 I HA -0.225 3.944 4.170 -0.001 0.000 0.278 383 I C 2.587 178.646 176.117 -0.097 0.000 1.320 383 I CA 0.439 61.652 61.300 -0.144 0.000 1.422 383 I CB -0.449 37.399 38.000 -0.254 0.000 1.066 383 I HN 0.448 nan 8.210 nan 0.000 0.503 384 Q N 2.638 122.395 119.800 -0.073 0.000 2.124 384 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 384 Q C 2.045 178.052 176.000 0.012 0.000 0.977 384 Q CA 1.874 57.660 55.803 -0.027 0.000 0.850 384 Q CB -0.290 28.430 28.738 -0.030 0.000 0.901 384 Q HN 0.649 nan 8.270 nan 0.000 0.429 385 R N 0.268 120.781 120.500 0.021 0.000 2.112 385 R HA 0.112 4.452 4.340 -0.001 0.000 0.216 385 R C 1.629 177.969 176.300 0.067 0.000 1.080 385 R CA 0.425 56.554 56.100 0.048 0.000 0.996 385 R CB -0.461 29.878 30.300 0.064 0.000 0.902 385 R HN 0.218 nan 8.270 nan 0.000 0.449 386 M N 0.000 119.648 119.600 0.081 0.000 2.572 386 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 386 M CA 0.000 55.360 55.300 0.100 0.000 0.988 386 M CB 0.000 32.671 32.600 0.118 0.000 1.302 386 M HN 0.000 nan 8.290 nan 0.000 0.411