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 2jar_1_A DATA FIRST_RESID 4 DATA SEQUENCE KRPVRVLVNM DGVLADFESG LLQGFRRRFP EEPHVPLEQR RGFLANEQYG DATA SEQUENCE ALRPDLAEKV ASVYESPGFF LNLEPIPGAL DALREMNDMK DTEVFICTTP DATA SEQUENCE LLKYDHCVGE KYRWVEQNLG PEFVERIILT RDKTVVMGDL LIDDKDNIQG DATA SEQUENCE LEETPSWEHI LFTCCHNQHL ALPPTRRRLL SWSDNWRGII ESKRAS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.619 176.600 0.032 0.000 0.988 4 K CA 0.000 56.303 56.287 0.027 0.000 0.838 4 K CB 0.000 32.514 32.500 0.023 0.000 1.064 5 R N 2.636 123.157 120.500 0.035 0.000 2.587 5 R HA -0.021 4.319 4.340 0.001 0.000 0.268 5 R C -2.166 174.164 176.300 0.050 0.000 0.978 5 R CA -0.423 55.703 56.100 0.042 0.000 1.097 5 R CB -0.424 29.904 30.300 0.046 0.000 0.917 5 R HN 0.135 nan 8.270 nan 0.000 0.414 6 P HA 0.008 nan 4.420 nan 0.000 0.270 6 P C -0.659 176.689 177.300 0.080 0.000 1.223 6 P CA -0.232 62.907 63.100 0.064 0.000 0.785 6 P CB 0.506 32.244 31.700 0.064 0.000 0.923 7 V N 3.027 122.995 119.914 0.090 0.000 2.461 7 V HA 0.253 4.373 4.120 0.001 0.000 0.275 7 V C 0.795 176.965 176.094 0.127 0.000 1.047 7 V CA -0.263 62.102 62.300 0.108 0.000 0.955 7 V CB 0.504 32.396 31.823 0.115 0.000 0.988 7 V HN 0.442 nan 8.190 nan 0.000 0.471 8 R N 3.952 124.538 120.500 0.143 0.000 2.255 8 R HA 0.617 4.958 4.340 0.001 0.000 0.326 8 R C -1.442 174.967 176.300 0.182 0.000 0.986 8 R CA -0.403 55.804 56.100 0.180 0.000 0.847 8 R CB 1.439 31.860 30.300 0.202 0.000 1.111 8 R HN 0.561 nan 8.270 nan 0.000 0.452 9 V N 6.923 126.947 119.914 0.182 0.000 2.357 9 V HA 0.306 4.427 4.120 0.001 0.000 0.284 9 V C 0.023 176.210 176.094 0.154 0.000 1.018 9 V CA -0.789 61.605 62.300 0.156 0.000 0.841 9 V CB 1.466 33.376 31.823 0.146 0.000 0.991 9 V HN 0.661 nan 8.190 nan 0.000 0.437 10 L N 5.602 126.880 121.223 0.092 0.000 2.265 10 L HA 0.532 4.872 4.340 0.001 0.000 0.288 10 L C -0.461 176.404 176.870 -0.009 0.000 1.058 10 L CA -0.487 54.376 54.840 0.038 0.000 0.809 10 L CB 1.314 43.315 42.059 -0.096 0.000 1.179 10 L HN 0.365 nan 8.230 nan 0.000 0.429 11 V N 3.498 123.425 119.914 0.023 0.000 2.357 11 V HA 0.200 4.320 4.120 0.001 0.000 0.284 11 V C 0.392 176.462 176.094 -0.040 0.000 1.018 11 V CA -0.724 61.581 62.300 0.008 0.000 0.841 11 V CB 1.417 33.270 31.823 0.049 0.000 0.991 11 V HN 0.786 nan 8.190 nan 0.000 0.437 12 N N 3.625 122.274 118.700 -0.086 0.000 2.415 12 N HA 0.151 4.892 4.740 0.001 0.000 0.248 12 N C 0.738 176.185 175.510 -0.106 0.000 1.271 12 N CA -0.174 52.812 53.050 -0.107 0.000 0.913 12 N CB 1.183 39.598 38.487 -0.119 0.000 1.129 12 N HN 0.765 nan 8.380 nan 0.000 0.444 13 M N 1.420 120.949 119.600 -0.119 0.000 2.508 13 M HA 0.065 4.546 4.480 0.001 0.000 0.238 13 M C -0.309 175.886 176.300 -0.175 0.000 1.210 13 M CA 0.598 55.798 55.300 -0.167 0.000 1.231 13 M CB 0.004 32.491 32.600 -0.188 0.000 1.201 13 M HN 0.451 nan 8.290 nan 0.000 0.491 14 D N 0.788 121.112 120.400 -0.126 0.000 2.425 14 D HA 0.209 4.849 4.640 0.001 0.000 0.247 14 D C 0.815 177.113 176.300 -0.002 0.000 1.147 14 D CA 1.478 55.438 54.000 -0.066 0.000 0.879 14 D CB 0.812 41.544 40.800 -0.114 0.000 1.179 14 D HN 0.814 nan 8.370 nan 0.000 0.456 15 G N 1.165 110.004 108.800 0.066 0.000 2.205 15 G HA2 -0.308 3.653 3.960 0.001 0.000 0.261 15 G HA3 -0.308 3.653 3.960 0.001 0.000 0.261 15 G C 0.858 175.795 174.900 0.061 0.000 0.980 15 G CA 0.427 45.614 45.100 0.145 0.000 0.632 15 G HN 0.472 nan 8.290 nan 0.000 0.533 16 V N -0.515 119.331 119.914 -0.115 0.000 3.029 16 V HA 0.363 4.484 4.120 0.001 0.000 0.230 16 V C 2.317 178.332 176.094 -0.131 0.000 1.254 16 V CA 1.316 63.344 62.300 -0.454 0.000 1.276 16 V CB 0.042 31.581 31.823 -0.474 0.000 1.080 16 V HN 0.229 nan 8.190 nan 0.000 0.495 17 L N 0.066 121.240 121.223 -0.082 0.000 2.362 17 L HA 0.548 4.889 4.340 0.001 0.000 0.204 17 L C 1.078 177.934 176.870 -0.023 0.000 1.060 17 L CA 0.830 55.658 54.840 -0.020 0.000 0.827 17 L CB -0.004 42.027 42.059 -0.047 0.000 1.027 17 L HN 0.266 nan 8.230 nan 0.000 0.474 18 A N -0.302 122.360 122.820 -0.263 0.000 2.318 18 A HA 0.314 4.635 4.320 0.001 0.000 0.324 18 A C -0.928 176.607 177.584 -0.082 0.000 1.170 18 A CA -0.394 51.423 52.037 -0.368 0.000 0.810 18 A CB 0.724 19.121 19.000 -1.005 0.000 1.198 18 A HN 0.045 nan 8.150 nan 0.000 0.484 19 D N 2.664 123.072 120.400 0.014 0.000 2.558 19 D HA 0.103 4.743 4.640 0.001 0.000 0.221 19 D C 0.682 177.019 176.300 0.062 0.000 1.143 19 D CA -0.188 53.859 54.000 0.078 0.000 1.010 19 D CB -0.410 40.444 40.800 0.090 0.000 1.068 19 D HN 0.468 nan 8.370 nan 0.000 0.511 20 F N 2.708 122.635 119.950 -0.039 0.000 2.113 20 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 20 F C 1.889 177.742 175.800 0.089 0.000 1.103 20 F CA 1.256 59.254 58.000 -0.003 0.000 1.248 20 F CB 0.379 39.392 39.000 0.022 0.000 0.999 20 F HN 0.166 nan 8.300 nan 0.000 0.475 21 E N 0.241 120.596 120.200 0.257 0.000 2.077 21 E HA -0.170 4.181 4.350 0.001 0.000 0.193 21 E C 2.425 179.057 176.600 0.054 0.000 0.989 21 E CA 1.527 58.022 56.400 0.159 0.000 0.800 21 E CB -0.678 29.172 29.700 0.249 0.000 0.746 21 E HN 0.389 nan 8.360 nan 0.000 0.452 22 S N 0.190 115.926 115.700 0.060 0.000 2.383 22 S HA -0.075 4.396 4.470 0.001 0.000 0.227 22 S C 2.014 176.618 174.600 0.008 0.000 1.026 22 S CA 1.033 59.258 58.200 0.043 0.000 0.981 22 S CB -0.387 62.843 63.200 0.051 0.000 0.818 22 S HN 0.459 nan 8.310 nan 0.000 0.472 23 G N 1.554 110.324 108.800 -0.049 0.000 2.408 23 G HA2 -0.143 3.818 3.960 0.001 0.000 0.217 23 G HA3 -0.143 3.818 3.960 0.001 0.000 0.217 23 G C 1.387 176.351 174.900 0.108 0.000 1.150 23 G CA 0.738 45.786 45.100 -0.086 0.000 0.776 23 G HN 0.409 nan 8.290 nan 0.000 0.542 24 L N 0.053 121.297 121.223 0.035 0.000 2.027 24 L HA 0.135 4.476 4.340 0.001 0.000 0.206 24 L C 2.505 179.389 176.870 0.023 0.000 1.074 24 L CA 1.391 56.203 54.840 -0.046 0.000 0.745 24 L CB -0.582 41.240 42.059 -0.396 0.000 0.898 24 L HN 0.182 nan 8.230 nan 0.000 0.433 25 L N -0.469 120.782 121.223 0.046 0.000 2.017 25 L HA -0.225 4.116 4.340 0.001 0.000 0.208 25 L C 2.481 179.426 176.870 0.125 0.000 1.073 25 L CA 1.833 56.742 54.840 0.116 0.000 0.745 25 L CB -0.778 41.346 42.059 0.109 0.000 0.894 25 L HN 0.430 nan 8.230 nan 0.000 0.432 26 Q N -0.810 119.035 119.800 0.075 0.000 2.124 26 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 26 Q C 2.086 178.121 176.000 0.059 0.000 0.977 26 Q CA 1.422 57.254 55.803 0.049 0.000 0.850 26 Q CB -0.573 28.181 28.738 0.026 0.000 0.901 26 Q HN 0.689 nan 8.270 nan 0.000 0.429 27 G N 0.001 108.857 108.800 0.094 0.000 2.408 27 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 27 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 27 G C 1.159 176.108 174.900 0.081 0.000 1.150 27 G CA 0.284 45.434 45.100 0.083 0.000 0.776 27 G HN 0.320 nan 8.290 nan 0.000 0.542 28 F N 1.507 121.465 119.950 0.014 0.000 2.113 28 F HA 0.069 4.598 4.527 0.003 0.000 0.297 28 F C 2.902 178.782 175.800 0.133 0.000 1.103 28 F CA 1.322 59.383 58.000 0.102 0.000 1.248 28 F CB 0.031 39.047 39.000 0.027 0.000 0.999 28 F HN -0.039 nan 8.300 nan 0.000 0.475 29 R N -0.195 120.405 120.500 0.165 0.000 2.115 29 R HA -0.133 4.208 4.340 0.001 0.000 0.230 29 R C 2.415 178.674 176.300 -0.068 0.000 1.111 29 R CA 1.322 57.442 56.100 0.033 0.000 0.976 29 R CB -0.484 29.810 30.300 -0.011 0.000 0.870 29 R HN 0.303 nan 8.270 nan 0.000 0.445 30 R N 0.935 121.390 120.500 -0.075 0.000 2.073 30 R HA -0.091 4.250 4.340 0.001 0.000 0.229 30 R C 2.280 178.454 176.300 -0.210 0.000 1.120 30 R CA 1.349 57.383 56.100 -0.111 0.000 0.967 30 R CB 0.002 30.255 30.300 -0.079 0.000 0.862 30 R HN 0.055 nan 8.270 nan 0.000 0.436 31 R N -0.967 119.342 120.500 -0.318 0.000 2.100 31 R HA 0.007 4.348 4.340 0.001 0.000 0.220 31 R C -0.084 175.668 176.300 -0.913 0.000 1.091 31 R CA 0.860 56.586 56.100 -0.624 0.000 0.986 31 R CB 0.294 30.132 30.300 -0.770 0.000 0.888 31 R HN 0.083 nan 8.270 nan 0.000 0.444 32 F N 0.997 120.672 119.950 -0.459 0.000 2.530 32 F HA 0.378 4.909 4.527 0.005 0.000 0.318 32 F C -1.765 173.840 175.800 -0.323 0.000 1.356 32 F CA -2.321 55.387 58.000 -0.486 0.000 1.135 32 F CB 1.732 40.211 39.000 -0.868 0.000 1.315 32 F HN -0.015 nan 8.300 nan 0.000 0.549 33 P HA -0.131 nan 4.420 nan 0.000 0.225 33 P C 0.775 178.100 177.300 0.041 0.000 1.148 33 P CA 1.325 64.409 63.100 -0.026 0.000 0.779 33 P CB 0.452 32.124 31.700 -0.047 0.000 0.780 34 E N -0.622 119.608 120.200 0.050 0.000 2.472 34 E HA 0.086 4.437 4.350 0.001 0.000 0.196 34 E C 0.572 177.241 176.600 0.115 0.000 1.033 34 E CA 0.282 56.726 56.400 0.074 0.000 0.886 34 E CB 0.094 29.823 29.700 0.049 0.000 0.944 34 E HN 0.404 nan 8.360 nan 0.000 0.492 35 E N 2.127 122.423 120.200 0.159 0.000 2.319 35 E HA 0.246 4.596 4.350 0.001 0.000 0.268 35 E C -2.109 174.684 176.600 0.323 0.000 1.050 35 E CA -2.144 54.393 56.400 0.227 0.000 0.878 35 E CB 0.490 30.346 29.700 0.259 0.000 1.066 35 E HN -0.035 nan 8.360 nan 0.000 0.406 36 P HA 0.048 nan 4.420 nan 0.000 0.268 36 P C -0.357 177.085 177.300 0.237 0.000 1.205 36 P CA 0.291 63.476 63.100 0.142 0.000 0.771 36 P CB 0.524 32.224 31.700 0.001 0.000 0.858 37 H N -0.448 118.676 119.070 0.090 0.000 2.797 37 H HA 0.539 5.096 4.556 0.002 0.000 0.362 37 H C -1.280 173.890 175.328 -0.263 0.000 1.183 37 H CA -1.255 54.787 56.048 -0.009 0.000 1.197 37 H CB 0.971 30.886 29.762 0.256 0.000 1.835 37 H HN 0.053 nan 8.280 nan 0.000 0.567 38 V N 2.608 122.338 119.914 -0.307 0.000 2.311 38 V HA 0.224 4.345 4.120 0.001 0.000 0.275 38 V C -2.223 173.916 176.094 0.075 0.000 1.022 38 V CA -1.624 60.512 62.300 -0.274 0.000 0.830 38 V CB 0.568 32.127 31.823 -0.440 0.000 1.012 38 V HN 0.619 nan 8.190 nan 0.000 0.452 39 P HA 0.121 nan 4.420 nan 0.000 0.267 39 P C 1.242 178.610 177.300 0.113 0.000 1.200 39 P CA 0.030 63.234 63.100 0.172 0.000 0.772 39 P CB 0.740 32.503 31.700 0.105 0.000 0.855 40 L N 1.204 122.502 121.223 0.126 0.000 2.043 40 L HA -0.219 4.122 4.340 0.001 0.000 0.212 40 L C 2.216 179.149 176.870 0.105 0.000 1.075 40 L CA 1.625 56.535 54.840 0.117 0.000 0.752 40 L CB -0.710 41.414 42.059 0.109 0.000 0.891 40 L HN 0.519 nan 8.230 nan 0.000 0.432 41 E N 0.367 120.622 120.200 0.093 0.000 2.265 41 E HA -0.222 4.129 4.350 0.001 0.000 0.196 41 E C 1.906 178.560 176.600 0.091 0.000 0.996 41 E CA 1.185 57.646 56.400 0.102 0.000 0.832 41 E CB 0.088 29.840 29.700 0.087 0.000 0.756 41 E HN 0.595 nan 8.360 nan 0.000 0.491 42 Q N -0.235 119.592 119.800 0.046 0.000 2.360 42 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 42 Q C 0.118 176.124 176.000 0.010 0.000 0.915 42 Q CA -0.215 55.584 55.803 -0.008 0.000 0.943 42 Q CB 0.492 29.199 28.738 -0.052 0.000 1.064 42 Q HN -0.082 nan 8.270 nan 0.000 0.511 43 R N 1.877 122.420 120.500 0.071 0.000 2.522 43 R HA 0.121 4.462 4.340 0.001 0.000 0.284 43 R C -0.183 176.197 176.300 0.134 0.000 1.032 43 R CA 0.546 56.712 56.100 0.109 0.000 1.049 43 R CB 0.293 30.697 30.300 0.173 0.000 0.956 43 R HN 0.033 nan 8.270 nan 0.000 0.422 44 R N 0.969 121.536 120.500 0.112 0.000 2.575 44 R HA 0.458 4.798 4.340 0.001 0.000 0.293 44 R C -0.124 176.256 176.300 0.133 0.000 0.983 44 R CA -0.503 55.671 56.100 0.124 0.000 0.887 44 R CB 2.064 32.398 30.300 0.057 0.000 1.184 44 R HN 0.879 nan 8.270 nan 0.000 0.445 45 G N 1.728 110.639 108.800 0.185 0.000 2.722 45 G HA2 -0.297 3.663 3.960 0.001 0.000 0.686 45 G HA3 -0.297 3.663 3.960 0.001 0.000 0.686 45 G C 0.155 175.098 174.900 0.073 0.000 1.282 45 G CA -0.179 45.016 45.100 0.158 0.000 0.817 45 G HN 0.532 nan 8.290 nan 0.000 0.605 46 F N 1.379 121.247 119.950 -0.137 0.000 2.095 46 F HA 0.158 4.684 4.527 -0.002 0.000 0.298 46 F C 1.654 177.268 175.800 -0.311 0.000 1.104 46 F CA 1.601 59.339 58.000 -0.437 0.000 1.232 46 F CB -0.020 38.831 39.000 -0.248 0.000 0.987 46 F HN 0.401 nan 8.300 nan 0.000 0.475 47 L N 0.841 121.973 121.223 -0.152 0.000 2.283 47 L HA 0.265 4.606 4.340 0.001 0.000 0.287 47 L C 1.408 178.250 176.870 -0.047 0.000 1.073 47 L CA -0.144 54.601 54.840 -0.159 0.000 0.822 47 L CB 0.945 43.019 42.059 0.025 0.000 1.186 47 L HN 0.158 nan 8.230 nan 0.000 0.436 48 A N 3.577 126.384 122.820 -0.022 0.000 1.969 48 A HA -0.171 4.149 4.320 0.001 0.000 0.218 48 A C 2.050 179.729 177.584 0.160 0.000 1.169 48 A CA 1.520 53.630 52.037 0.122 0.000 0.635 48 A CB -0.414 18.682 19.000 0.161 0.000 0.810 48 A HN 0.904 nan 8.150 nan 0.000 0.445 49 N N 0.520 119.293 118.700 0.121 0.000 2.166 49 N HA -0.203 4.538 4.740 0.001 0.000 0.186 49 N C 1.290 176.855 175.510 0.093 0.000 1.019 49 N CA 1.749 54.848 53.050 0.082 0.000 0.856 49 N CB -0.713 37.846 38.487 0.119 0.000 0.993 49 N HN 0.658 nan 8.380 nan 0.000 0.426 50 E N 0.266 120.519 120.200 0.087 0.000 2.150 50 E HA -0.173 4.178 4.350 0.001 0.000 0.193 50 E C 2.003 178.642 176.600 0.065 0.000 0.985 50 E CA 0.641 57.082 56.400 0.068 0.000 0.814 50 E CB -0.078 29.659 29.700 0.060 0.000 0.752 50 E HN 0.572 nan 8.360 nan 0.000 0.466 51 Q N 0.030 119.880 119.800 0.084 0.000 2.046 51 Q HA -0.179 4.162 4.340 0.001 0.000 0.200 51 Q C 1.705 177.705 176.000 -0.001 0.000 0.975 51 Q CA 1.268 57.093 55.803 0.038 0.000 0.836 51 Q CB -0.068 28.688 28.738 0.030 0.000 0.896 51 Q HN 0.345 nan 8.270 nan 0.000 0.428 52 Y N -0.451 119.793 120.300 -0.094 0.000 2.181 52 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 52 Y C 2.342 178.186 175.900 -0.094 0.000 1.146 52 Y CA 1.149 59.167 58.100 -0.137 0.000 1.164 52 Y CB -0.428 37.898 38.460 -0.224 0.000 0.982 52 Y HN 0.319 nan 8.280 nan 0.000 0.515 53 G N -0.701 108.154 108.800 0.092 0.000 2.432 53 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 53 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 53 G C 1.777 176.684 174.900 0.012 0.000 1.135 53 G CA 0.825 45.948 45.100 0.039 0.000 0.767 53 G HN 0.462 nan 8.290 nan 0.000 0.550 54 A N -0.216 122.604 122.820 0.001 0.000 2.067 54 A HA 0.294 4.614 4.320 0.001 0.000 0.217 54 A C 2.209 179.771 177.584 -0.038 0.000 1.156 54 A CA 1.077 53.105 52.037 -0.016 0.000 0.683 54 A CB -0.168 18.822 19.000 -0.016 0.000 0.808 54 A HN 0.352 nan 8.150 nan 0.000 0.455 55 L N -1.267 119.920 121.223 -0.061 0.000 2.049 55 L HA 0.218 4.559 4.340 0.001 0.000 0.203 55 L C 1.026 177.868 176.870 -0.047 0.000 1.074 55 L CA 1.447 56.236 54.840 -0.084 0.000 0.749 55 L CB 0.003 41.966 42.059 -0.161 0.000 0.907 55 L HN 0.352 nan 8.230 nan 0.000 0.439 56 R N -1.753 118.732 120.500 -0.025 0.000 2.522 56 R HA 0.203 4.544 4.340 0.001 0.000 0.273 56 R C -2.224 174.078 176.300 0.003 0.000 1.133 56 R CA -1.351 54.744 56.100 -0.007 0.000 0.969 56 R CB 1.681 31.981 30.300 0.000 0.000 1.235 56 R HN -0.160 nan 8.270 nan 0.000 0.433 57 P HA -0.222 nan 4.420 nan 0.000 0.217 57 P C 0.601 177.899 177.300 -0.002 0.000 1.151 57 P CA 1.549 64.650 63.100 0.002 0.000 0.849 57 P CB 0.166 31.866 31.700 0.000 0.000 0.787 58 D N -0.987 119.409 120.400 -0.007 0.000 2.347 58 D HA -0.071 4.569 4.640 0.001 0.000 0.215 58 D C 1.738 178.013 176.300 -0.041 0.000 0.976 58 D CA 0.537 54.523 54.000 -0.022 0.000 0.884 58 D CB -0.657 40.131 40.800 -0.020 0.000 0.915 58 D HN 0.231 nan 8.370 nan 0.000 0.526 59 L N 0.665 121.884 121.223 -0.008 0.000 2.217 59 L HA -0.031 4.310 4.340 0.001 0.000 0.211 59 L C 2.860 179.710 176.870 -0.034 0.000 1.107 59 L CA 0.785 55.634 54.840 0.016 0.000 0.783 59 L CB -0.328 41.810 42.059 0.132 0.000 0.919 59 L HN 0.036 nan 8.230 nan 0.000 0.442 60 A N 0.397 123.206 122.820 -0.018 0.000 1.883 60 A HA -0.234 4.086 4.320 0.001 0.000 0.217 60 A C 2.122 179.640 177.584 -0.110 0.000 1.186 60 A CA 1.864 53.876 52.037 -0.042 0.000 0.624 60 A CB -0.349 18.650 19.000 -0.002 0.000 0.822 60 A HN 0.335 nan 8.150 nan 0.000 0.444 61 E N -0.023 120.118 120.200 -0.099 0.000 2.150 61 E HA -0.083 4.268 4.350 0.001 0.000 0.193 61 E C 1.994 178.489 176.600 -0.176 0.000 0.985 61 E CA 1.320 57.650 56.400 -0.117 0.000 0.814 61 E CB -0.148 29.509 29.700 -0.072 0.000 0.752 61 E HN 0.662 nan 8.360 nan 0.000 0.466 62 K N 0.037 120.297 120.400 -0.233 0.000 2.025 62 K HA -0.054 4.267 4.320 0.001 0.000 0.207 62 K C 2.163 178.593 176.600 -0.284 0.000 1.049 62 K CA 1.032 57.063 56.287 -0.426 0.000 0.933 62 K CB -0.396 31.590 32.500 -0.857 0.000 0.714 62 K HN -0.006 nan 8.250 nan 0.000 0.438 63 V N 1.345 121.100 119.914 -0.266 0.000 2.343 63 V HA -0.254 3.867 4.120 0.001 0.000 0.247 63 V C 2.164 177.914 176.094 -0.574 0.000 1.051 63 V CA 2.110 64.179 62.300 -0.385 0.000 1.036 63 V CB -0.393 30.883 31.823 -0.912 0.000 0.654 63 V HN 0.395 nan 8.190 nan 0.000 0.451 64 A N 0.062 122.503 122.820 -0.631 0.000 1.940 64 A HA -0.223 4.098 4.320 0.001 0.000 0.219 64 A C 2.540 179.630 177.584 -0.824 0.000 1.176 64 A CA 2.436 53.826 52.037 -1.078 0.000 0.631 64 A CB -0.933 17.762 19.000 -0.508 0.000 0.814 64 A HN 0.847 nan 8.150 nan 0.000 0.446 65 S N -0.480 114.986 115.700 -0.389 0.000 2.419 65 S HA -0.099 4.372 4.470 0.001 0.000 0.233 65 S C 1.712 176.187 174.600 -0.209 0.000 1.016 65 S CA 1.371 59.453 58.200 -0.197 0.000 0.974 65 S CB -0.737 62.451 63.200 -0.021 0.000 0.786 65 S HN 0.254 nan 8.310 nan 0.000 0.492 66 V N 1.830 121.572 119.914 -0.286 0.000 2.270 66 V HA -0.124 3.997 4.120 0.001 0.000 0.245 66 V C 2.438 178.173 176.094 -0.599 0.000 1.043 66 V CA 1.925 64.041 62.300 -0.306 0.000 1.014 66 V CB -1.207 30.482 31.823 -0.224 0.000 0.645 66 V HN 0.855 nan 8.190 nan 0.000 0.447 67 Y N 0.217 120.029 120.300 -0.814 0.000 2.583 67 Y HA 0.145 4.695 4.550 -0.001 0.000 0.293 67 Y C 1.944 177.674 175.900 -0.282 0.000 1.157 67 Y CA 0.560 57.936 58.100 -1.206 0.000 1.315 67 Y CB -0.555 37.245 38.460 -1.100 0.000 1.021 67 Y HN 0.281 nan 8.280 nan 0.000 0.536 68 E N 0.777 120.950 120.200 -0.044 0.000 2.478 68 E HA 0.081 4.432 4.350 0.001 0.000 0.194 68 E C 0.238 176.930 176.600 0.153 0.000 1.045 68 E CA -0.048 56.442 56.400 0.149 0.000 0.868 68 E CB 0.279 30.009 29.700 0.051 0.000 0.885 68 E HN 0.253 nan 8.360 nan 0.000 0.505 69 S N 2.413 118.141 115.700 0.046 0.000 2.565 69 S HA 0.155 4.625 4.470 0.001 0.000 0.276 69 S C -2.340 172.263 174.600 0.005 0.000 1.326 69 S CA -1.259 56.944 58.200 0.004 0.000 1.045 69 S CB 0.584 63.772 63.200 -0.021 0.000 0.918 69 S HN -0.043 nan 8.310 nan 0.000 0.505 70 P HA 0.122 nan 4.420 nan 0.000 0.263 70 P C 1.000 178.298 177.300 -0.005 0.000 1.175 70 P CA 1.089 64.018 63.100 -0.285 0.000 0.761 70 P CB 0.088 31.535 31.700 -0.421 0.000 0.794 71 G N 2.338 111.200 108.800 0.104 0.000 2.253 71 G HA2 -0.386 3.574 3.960 0.001 0.000 0.251 71 G HA3 -0.386 3.574 3.960 0.001 0.000 0.251 71 G C 0.829 175.808 174.900 0.131 0.000 0.998 71 G CA 0.271 45.439 45.100 0.113 0.000 0.621 71 G HN 0.505 nan 8.290 nan 0.000 0.524 72 F N 1.093 121.060 119.950 0.029 0.000 2.046 72 F HA 0.155 4.683 4.527 0.002 0.000 0.297 72 F C 2.333 178.073 175.800 -0.101 0.000 1.123 72 F CA 2.559 60.510 58.000 -0.082 0.000 1.199 72 F CB -0.418 38.473 39.000 -0.183 0.000 0.972 72 F HN 0.133 nan 8.300 nan 0.000 0.474 73 F N -0.197 119.812 119.950 0.097 0.000 2.186 73 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 73 F C 2.197 178.019 175.800 0.036 0.000 1.090 73 F CA 1.163 59.155 58.000 -0.012 0.000 1.307 73 F CB -1.100 37.995 39.000 0.159 0.000 1.019 73 F HN 0.048 nan 8.300 nan 0.000 0.489 74 L N 0.630 122.028 121.223 0.292 0.000 2.043 74 L HA -0.263 4.078 4.340 0.001 0.000 0.212 74 L C 1.313 178.352 176.870 0.283 0.000 1.075 74 L CA 2.136 57.151 54.840 0.291 0.000 0.752 74 L CB -0.856 41.321 42.059 0.198 0.000 0.891 74 L HN 0.093 nan 8.230 nan 0.000 0.432 75 N N -1.386 117.383 118.700 0.116 0.000 2.280 75 N HA 0.191 4.932 4.740 0.001 0.000 0.192 75 N C -0.294 175.245 175.510 0.048 0.000 1.109 75 N CA -0.258 52.829 53.050 0.063 0.000 0.855 75 N CB 0.044 38.528 38.487 -0.005 0.000 0.974 75 N HN 0.221 nan 8.380 nan 0.000 0.482 76 L N 1.676 122.923 121.223 0.039 0.000 2.525 76 L HA -0.003 4.338 4.340 0.001 0.000 0.278 76 L C 0.669 177.709 176.870 0.283 0.000 1.218 76 L CA 0.468 55.297 54.840 -0.019 0.000 0.878 76 L CB 0.334 42.251 42.059 -0.238 0.000 1.127 76 L HN 0.214 nan 8.230 nan 0.000 0.492 77 E N 4.017 124.301 120.200 0.140 0.000 2.373 77 E HA 0.199 4.550 4.350 0.001 0.000 0.263 77 E C -2.210 174.557 176.600 0.278 0.000 1.073 77 E CA -1.835 54.671 56.400 0.176 0.000 0.894 77 E CB 0.379 30.131 29.700 0.086 0.000 1.008 77 E HN 0.345 nan 8.360 nan 0.000 0.420 78 P HA 0.015 nan 4.420 nan 0.000 0.271 78 P C -0.194 177.223 177.300 0.196 0.000 1.218 78 P CA -0.106 63.190 63.100 0.326 0.000 0.780 78 P CB 0.439 32.240 31.700 0.167 0.000 0.901 79 I N 3.758 124.445 120.570 0.194 0.000 2.752 79 I HA 0.004 4.175 4.170 0.001 0.000 0.287 79 I C -1.814 174.433 176.117 0.217 0.000 1.188 79 I CA -1.689 59.740 61.300 0.215 0.000 1.427 79 I CB -0.523 37.639 38.000 0.270 0.000 1.365 79 I HN 0.186 nan 8.210 nan 0.000 0.585 80 P HA 0.083 nan 4.420 nan 0.000 0.261 80 P C 0.799 178.247 177.300 0.247 0.000 1.183 80 P CA 0.618 63.829 63.100 0.186 0.000 0.761 80 P CB 0.411 32.214 31.700 0.173 0.000 0.785 81 G N 2.845 111.729 108.800 0.140 0.000 2.179 81 G HA2 -0.353 3.608 3.960 0.001 0.000 0.260 81 G HA3 -0.353 3.608 3.960 0.001 0.000 0.260 81 G C 1.165 175.981 174.900 -0.141 0.000 0.977 81 G CA 0.496 45.662 45.100 0.110 0.000 0.641 81 G HN 0.675 nan 8.290 nan 0.000 0.533 82 A N 0.150 122.832 122.820 -0.230 0.000 1.898 82 A HA 0.342 4.663 4.320 0.001 0.000 0.216 82 A C 2.461 179.652 177.584 -0.655 0.000 1.181 82 A CA 1.836 53.429 52.037 -0.739 0.000 0.620 82 A CB -0.355 18.491 19.000 -0.257 0.000 0.819 82 A HN 0.791 nan 8.150 nan 0.000 0.442 83 L N -0.602 120.405 121.223 -0.360 0.000 2.027 83 L HA -0.165 4.176 4.340 0.001 0.000 0.206 83 L C 2.156 178.823 176.870 -0.339 0.000 1.074 83 L CA 1.394 56.021 54.840 -0.355 0.000 0.745 83 L CB -0.857 41.048 42.059 -0.258 0.000 0.898 83 L HN 0.288 nan 8.230 nan 0.000 0.433 84 D N 0.585 120.840 120.400 -0.242 0.000 2.092 84 D HA -0.180 4.460 4.640 0.001 0.000 0.193 84 D C 2.240 178.424 176.300 -0.192 0.000 0.994 84 D CA 1.729 55.639 54.000 -0.149 0.000 0.828 84 D CB -0.017 40.752 40.800 -0.050 0.000 0.963 84 D HN 0.309 nan 8.370 nan 0.000 0.450 85 A N 0.652 123.253 122.820 -0.365 0.000 1.877 85 A HA -0.150 4.171 4.320 0.001 0.000 0.216 85 A C 2.238 179.377 177.584 -0.742 0.000 1.186 85 A CA 1.023 52.732 52.037 -0.546 0.000 0.620 85 A CB -0.791 17.589 19.000 -1.034 0.000 0.822 85 A HN 0.212 nan 8.150 nan 0.000 0.443 86 L N -0.153 120.587 121.223 -0.805 0.000 2.046 86 L HA -0.142 4.199 4.340 0.001 0.000 0.208 86 L C 2.607 179.341 176.870 -0.227 0.000 1.077 86 L CA 1.772 56.269 54.840 -0.572 0.000 0.747 86 L CB -0.451 41.238 42.059 -0.617 0.000 0.896 86 L HN 0.332 nan 8.230 nan 0.000 0.432 87 R N -0.699 119.685 120.500 -0.194 0.000 2.083 87 R HA -0.228 4.112 4.340 0.001 0.000 0.237 87 R C 2.223 178.558 176.300 0.059 0.000 1.137 87 R CA 1.815 57.937 56.100 0.036 0.000 0.951 87 R CB -0.518 29.771 30.300 -0.018 0.000 0.851 87 R HN 0.534 nan 8.270 nan 0.000 0.434 88 E N 0.837 121.059 120.200 0.036 0.000 2.047 88 E HA -0.207 4.144 4.350 0.001 0.000 0.191 88 E C 2.080 178.796 176.600 0.193 0.000 0.987 88 E CA 0.986 57.477 56.400 0.152 0.000 0.799 88 E CB -0.006 29.868 29.700 0.291 0.000 0.752 88 E HN 0.218 nan 8.360 nan 0.000 0.449 89 M N 0.857 120.510 119.600 0.089 0.000 2.080 89 M HA -0.219 4.262 4.480 0.001 0.000 0.260 89 M C 2.042 178.395 176.300 0.089 0.000 1.068 89 M CA 1.947 57.300 55.300 0.088 0.000 1.109 89 M CB -0.211 32.249 32.600 -0.233 0.000 1.342 89 M HN 0.038 nan 8.290 nan 0.000 0.405 90 N N 0.485 119.223 118.700 0.063 0.000 2.205 90 N HA -0.182 4.559 4.740 0.001 0.000 0.186 90 N C 0.836 176.355 175.510 0.015 0.000 1.015 90 N CA 1.699 54.773 53.050 0.040 0.000 0.862 90 N CB -0.141 38.406 38.487 0.099 0.000 0.986 90 N HN 0.364 nan 8.380 nan 0.000 0.429 91 D N -0.546 119.885 120.400 0.053 0.000 2.349 91 D HA 0.042 4.682 4.640 0.001 0.000 0.215 91 D C 0.127 176.460 176.300 0.054 0.000 1.016 91 D CA 0.187 54.212 54.000 0.041 0.000 0.870 91 D CB -0.028 40.803 40.800 0.052 0.000 0.917 91 D HN 0.394 nan 8.370 nan 0.000 0.524 92 M N 1.412 121.063 119.600 0.085 0.000 2.245 92 M HA 0.047 4.527 4.480 0.001 0.000 0.344 92 M C 0.629 176.967 176.300 0.062 0.000 1.170 92 M CA -0.020 55.335 55.300 0.093 0.000 1.135 92 M CB 0.802 33.489 32.600 0.146 0.000 1.574 92 M HN -0.172 nan 8.290 nan 0.000 0.452 93 K N 1.705 122.136 120.400 0.052 0.000 2.295 93 K HA 0.061 4.381 4.320 0.001 0.000 0.270 93 K C -0.422 176.205 176.600 0.045 0.000 1.011 93 K CA -0.559 55.751 56.287 0.038 0.000 0.953 93 K CB 0.399 32.917 32.500 0.030 0.000 0.956 93 K HN 0.683 nan 8.250 nan 0.000 0.477 94 D N 0.596 121.018 120.400 0.037 0.000 2.708 94 D HA -0.132 4.508 4.640 0.001 0.000 0.236 94 D C -1.006 175.330 176.300 0.060 0.000 1.146 94 D CA 1.301 55.328 54.000 0.044 0.000 0.662 94 D CB -1.319 39.507 40.800 0.043 0.000 1.059 94 D HN 0.733 nan 8.370 nan 0.000 0.428 95 T N 0.726 115.315 114.554 0.059 0.000 2.921 95 T HA 0.391 4.742 4.350 0.001 0.000 0.297 95 T C -0.338 174.392 174.700 0.050 0.000 1.013 95 T CA -0.796 61.351 62.100 0.078 0.000 0.990 95 T CB 2.698 71.630 68.868 0.107 0.000 1.023 95 T HN -0.131 nan 8.240 nan 0.000 0.447 96 E N 2.266 122.504 120.200 0.063 0.000 2.218 96 E HA 0.490 4.841 4.350 0.001 0.000 0.263 96 E C -0.955 175.664 176.600 0.033 0.000 0.879 96 E CA -0.602 55.808 56.400 0.016 0.000 0.762 96 E CB 2.512 32.242 29.700 0.050 0.000 1.166 96 E HN 0.332 nan 8.360 nan 0.000 0.415 97 V N 4.137 124.000 119.914 -0.084 0.000 2.435 97 V HA 0.480 4.601 4.120 0.001 0.000 0.290 97 V C -0.462 175.514 176.094 -0.197 0.000 1.030 97 V CA -0.535 61.745 62.300 -0.033 0.000 0.881 97 V CB 0.534 32.358 31.823 0.001 0.000 0.983 97 V HN 0.475 nan 8.190 nan 0.000 0.445 98 F N 3.785 123.753 119.950 0.029 0.000 2.561 98 F HA 0.634 5.161 4.527 0.001 0.000 0.321 98 F C 0.110 175.917 175.800 0.011 0.000 1.065 98 F CA -0.751 57.261 58.000 0.020 0.000 0.934 98 F CB 1.853 40.859 39.000 0.010 0.000 1.215 98 F HN 0.236 nan 8.300 nan 0.000 0.471 99 I N 2.558 123.248 120.570 0.200 0.000 2.321 99 I HA 0.266 4.436 4.170 0.001 0.000 0.291 99 I C -0.908 175.241 176.117 0.053 0.000 0.998 99 I CA -0.426 60.926 61.300 0.086 0.000 1.227 99 I CB 1.174 39.203 38.000 0.050 0.000 1.368 99 I HN 0.460 nan 8.210 nan 0.000 0.466 100 C N 5.680 124.977 119.300 -0.005 0.000 2.301 100 C HA 0.715 5.176 4.460 0.001 0.000 0.323 100 C C 0.067 175.006 174.990 -0.085 0.000 1.265 100 C CA -0.010 58.980 59.018 -0.046 0.000 1.503 100 C CB 0.485 28.176 27.740 -0.081 0.000 2.195 100 C HN 0.852 nan 8.230 nan 0.000 0.477 101 T N 3.881 118.387 114.554 -0.081 0.000 2.912 101 T HA 0.562 4.912 4.350 0.001 0.000 0.299 101 T C -0.569 174.079 174.700 -0.086 0.000 1.052 101 T CA -0.064 61.977 62.100 -0.098 0.000 0.996 101 T CB 1.414 70.209 68.868 -0.121 0.000 1.070 101 T HN 0.663 nan 8.240 nan 0.000 0.465 102 T N 7.231 121.731 114.554 -0.091 0.000 2.733 102 T HA 0.534 4.885 4.350 0.001 0.000 0.294 102 T C -2.339 172.305 174.700 -0.094 0.000 0.956 102 T CA -0.878 61.178 62.100 -0.074 0.000 0.987 102 T CB 1.183 70.013 68.868 -0.063 0.000 0.920 102 T HN 0.500 nan 8.240 nan 0.000 0.470 103 P HA 0.310 nan 4.420 nan 0.000 0.281 103 P C -0.122 177.149 177.300 -0.048 0.000 1.249 103 P CA -0.691 62.349 63.100 -0.101 0.000 0.810 103 P CB 0.920 32.601 31.700 -0.031 0.000 1.008 104 L N 2.027 123.218 121.223 -0.053 0.000 2.506 104 L HA -0.015 4.326 4.340 0.001 0.000 0.281 104 L C 2.237 179.161 176.870 0.089 0.000 1.228 104 L CA -0.145 54.722 54.840 0.045 0.000 0.850 104 L CB -0.099 42.033 42.059 0.121 0.000 1.110 104 L HN 0.386 nan 8.230 nan 0.000 0.496 105 L N 1.927 123.207 121.223 0.095 0.000 2.131 105 L HA -0.135 4.206 4.340 0.001 0.000 0.210 105 L C 1.067 178.003 176.870 0.110 0.000 1.092 105 L CA 1.218 56.132 54.840 0.123 0.000 0.759 105 L CB -0.416 41.698 42.059 0.093 0.000 0.903 105 L HN 0.552 nan 8.230 nan 0.000 0.435 106 K N 0.933 121.361 120.400 0.047 0.000 2.083 106 K HA -0.011 4.310 4.320 0.001 0.000 0.246 106 K C 0.617 177.152 176.600 -0.108 0.000 1.160 106 K CA -0.151 56.088 56.287 -0.080 0.000 1.060 106 K CB -0.008 32.493 32.500 0.001 0.000 1.417 106 K HN 0.265 nan 8.250 nan 0.000 0.329 107 Y N 0.086 120.396 120.300 0.018 0.000 2.516 107 Y HA -0.110 4.440 4.550 0.001 0.000 0.291 107 Y C 1.395 177.283 175.900 -0.020 0.000 1.131 107 Y CA 0.498 58.596 58.100 -0.003 0.000 1.281 107 Y CB -0.426 38.025 38.460 -0.015 0.000 1.013 107 Y HN 0.406 nan 8.280 nan 0.000 0.554 108 D N -0.557 119.595 120.400 -0.413 0.000 2.149 108 D HA -0.249 4.391 4.640 0.001 0.000 0.198 108 D C 1.050 177.180 176.300 -0.283 0.000 0.990 108 D CA 2.032 55.835 54.000 -0.329 0.000 0.839 108 D CB -0.866 39.600 40.800 -0.557 0.000 0.948 108 D HN 0.533 nan 8.370 nan 0.000 0.460 109 H N -1.381 117.758 119.070 0.115 0.000 2.528 109 H HA 0.328 4.884 4.556 0.001 0.000 0.282 109 H C 0.905 176.397 175.328 0.273 0.000 1.097 109 H CA -0.268 55.894 56.048 0.190 0.000 1.121 109 H CB 0.211 30.091 29.762 0.197 0.000 1.590 109 H HN 0.332 nan 8.280 nan 0.000 0.553 110 C N -0.486 118.958 119.300 0.239 0.000 2.426 110 C HA 0.107 4.568 4.460 0.001 0.000 0.318 110 C C 2.559 177.546 174.990 -0.005 0.000 1.451 110 C CA 0.216 59.250 59.018 0.027 0.000 2.090 110 C CB -0.678 26.975 27.740 -0.145 0.000 2.151 110 C HN 0.222 nan 8.230 nan 0.000 0.608 111 V N 1.933 121.898 119.914 0.084 0.000 2.237 111 V HA -0.011 4.110 4.120 0.001 0.000 0.245 111 V C 2.838 179.061 176.094 0.216 0.000 1.046 111 V CA 2.619 64.996 62.300 0.128 0.000 1.007 111 V CB -1.570 30.325 31.823 0.120 0.000 0.638 111 V HN 0.712 nan 8.190 nan 0.000 0.445 112 G N -0.710 108.192 108.800 0.169 0.000 2.440 112 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 112 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 112 G C 1.455 176.500 174.900 0.243 0.000 1.154 112 G CA 0.921 46.125 45.100 0.173 0.000 0.767 112 G HN 0.592 nan 8.290 nan 0.000 0.552 113 E N 0.304 120.651 120.200 0.244 0.000 2.153 113 E HA -0.087 4.263 4.350 0.001 0.000 0.194 113 E C 2.501 179.280 176.600 0.298 0.000 0.988 113 E CA 0.758 57.327 56.400 0.281 0.000 0.811 113 E CB -0.069 29.836 29.700 0.342 0.000 0.746 113 E HN 0.404 nan 8.360 nan 0.000 0.466 114 K N 0.048 120.580 120.400 0.220 0.000 2.057 114 K HA -0.144 4.176 4.320 0.001 0.000 0.206 114 K C 1.958 178.658 176.600 0.166 0.000 1.050 114 K CA 1.148 57.521 56.287 0.144 0.000 0.935 114 K CB -0.160 32.324 32.500 -0.027 0.000 0.715 114 K HN 0.125 nan 8.250 nan 0.000 0.439 115 Y N 0.928 121.305 120.300 0.127 0.000 2.145 115 Y HA -0.196 4.355 4.550 0.001 0.000 0.286 115 Y C 2.600 178.586 175.900 0.143 0.000 1.145 115 Y CA 1.488 59.661 58.100 0.122 0.000 1.148 115 Y CB -0.161 38.349 38.460 0.084 0.000 0.981 115 Y HN -0.004 nan 8.280 nan 0.000 0.507 116 R N -0.970 119.706 120.500 0.294 0.000 2.092 116 R HA -0.218 4.123 4.340 0.001 0.000 0.231 116 R C 2.128 178.533 176.300 0.175 0.000 1.119 116 R CA 1.584 57.804 56.100 0.201 0.000 0.970 116 R CB -0.735 29.671 30.300 0.177 0.000 0.864 116 R HN 0.474 nan 8.270 nan 0.000 0.440 117 W N 0.268 121.606 121.300 0.063 0.000 2.317 117 W HA -0.277 4.384 4.660 0.003 0.000 0.318 117 W C 1.786 178.298 176.519 -0.012 0.000 1.227 117 W CA 1.873 59.234 57.345 0.026 0.000 1.269 117 W CB -0.377 29.107 29.460 0.040 0.000 1.155 117 W HN -0.116 nan 8.180 nan 0.000 0.484 118 V N 0.528 120.647 119.914 0.342 0.000 2.287 118 V HA -0.359 3.762 4.120 0.001 0.000 0.248 118 V C 2.241 178.332 176.094 -0.005 0.000 1.053 118 V CA 2.427 64.825 62.300 0.163 0.000 1.027 118 V CB -1.151 30.755 31.823 0.138 0.000 0.646 118 V HN 0.333 nan 8.190 nan 0.000 0.447 119 E N -0.278 119.943 120.200 0.036 0.000 2.085 119 E HA -0.292 4.059 4.350 0.001 0.000 0.194 119 E C 2.238 178.797 176.600 -0.070 0.000 0.994 119 E CA 1.772 58.182 56.400 0.017 0.000 0.801 119 E CB -0.039 29.693 29.700 0.054 0.000 0.743 119 E HN 0.708 nan 8.360 nan 0.000 0.453 120 Q N -0.511 119.201 119.800 -0.146 0.000 2.123 120 Q HA -0.037 4.304 4.340 0.001 0.000 0.196 120 Q C 1.667 177.464 176.000 -0.338 0.000 0.958 120 Q CA 1.302 56.980 55.803 -0.209 0.000 0.841 120 Q CB 0.120 28.740 28.738 -0.198 0.000 0.915 120 Q HN 0.256 nan 8.270 nan 0.000 0.455 121 N N -0.457 117.895 118.700 -0.579 0.000 2.395 121 N HA 0.052 4.792 4.740 0.001 0.000 0.175 121 N C 1.188 176.401 175.510 -0.495 0.000 1.029 121 N CA 0.627 53.255 53.050 -0.703 0.000 0.897 121 N CB 0.432 38.057 38.487 -1.438 0.000 0.991 121 N HN 0.069 nan 8.380 nan 0.000 0.441 122 L N -1.806 119.181 121.223 -0.393 0.000 2.675 122 L HA 0.497 4.837 4.340 0.001 0.000 0.178 122 L C 0.686 177.512 176.870 -0.074 0.000 1.135 122 L CA 0.180 54.807 54.840 -0.355 0.000 0.855 122 L CB 0.226 41.934 42.059 -0.585 0.000 1.235 122 L HN 0.169 nan 8.230 nan 0.000 0.499 123 G N -1.681 107.148 108.800 0.049 0.000 2.345 123 G HA2 0.050 4.010 3.960 0.001 0.000 0.310 123 G HA3 0.050 4.010 3.960 0.001 0.000 0.310 123 G C -2.726 172.250 174.900 0.127 0.000 1.476 123 G CA -0.696 44.461 45.100 0.095 0.000 0.978 123 G HN -0.217 nan 8.290 nan 0.000 0.656 124 P HA -0.091 nan 4.420 nan 0.000 0.217 124 P C 1.462 178.776 177.300 0.022 0.000 1.148 124 P CA 1.652 64.781 63.100 0.048 0.000 0.828 124 P CB 0.280 31.994 31.700 0.023 0.000 0.783 125 E N -1.192 118.994 120.200 -0.023 0.000 2.077 125 E HA -0.191 4.160 4.350 0.001 0.000 0.193 125 E C 1.505 177.948 176.600 -0.261 0.000 0.989 125 E CA 1.056 57.350 56.400 -0.175 0.000 0.800 125 E CB -0.430 29.094 29.700 -0.294 0.000 0.746 125 E HN 0.193 nan 8.360 nan 0.000 0.452 126 F N -0.001 119.908 119.950 -0.067 0.000 2.325 126 F HA -0.117 4.411 4.527 0.001 0.000 0.299 126 F C 2.226 177.991 175.800 -0.058 0.000 1.090 126 F CA 0.409 58.362 58.000 -0.077 0.000 1.392 126 F CB -0.139 38.814 39.000 -0.077 0.000 1.053 126 F HN -0.061 nan 8.300 nan 0.000 0.521 127 V N 0.144 120.126 119.914 0.114 0.000 2.392 127 V HA -0.281 3.840 4.120 0.001 0.000 0.249 127 V C 2.010 178.150 176.094 0.077 0.000 1.059 127 V CA 1.881 64.234 62.300 0.087 0.000 1.051 127 V CB -0.625 31.279 31.823 0.135 0.000 0.658 127 V HN 0.364 nan 8.190 nan 0.000 0.455 128 E N -0.111 120.106 120.200 0.028 0.000 2.333 128 E HA -0.165 4.185 4.350 0.001 0.000 0.198 128 E C 1.768 178.373 176.600 0.009 0.000 1.007 128 E CA 0.543 56.952 56.400 0.015 0.000 0.845 128 E CB -0.061 29.608 29.700 -0.051 0.000 0.766 128 E HN 0.409 nan 8.360 nan 0.000 0.507 129 R N 0.322 120.801 120.500 -0.035 0.000 2.468 129 R HA 0.261 4.601 4.340 0.001 0.000 0.280 129 R C 0.343 176.734 176.300 0.152 0.000 0.963 129 R CA -0.169 55.889 56.100 -0.070 0.000 1.083 129 R CB 0.178 30.297 30.300 -0.302 0.000 1.200 129 R HN 0.142 nan 8.270 nan 0.000 0.541 130 I N 1.779 122.406 120.570 0.095 0.000 2.496 130 I HA 0.146 4.316 4.170 0.001 0.000 0.285 130 I C 0.316 176.500 176.117 0.113 0.000 1.080 130 I CA 0.170 61.483 61.300 0.022 0.000 1.404 130 I CB 0.719 38.550 38.000 -0.282 0.000 1.403 130 I HN -0.197 nan 8.210 nan 0.000 0.539 131 I N 7.291 127.910 120.570 0.082 0.000 2.410 131 I HA 0.331 4.501 4.170 0.001 0.000 0.286 131 I C -0.557 175.570 176.117 0.017 0.000 1.009 131 I CA -0.516 60.818 61.300 0.057 0.000 1.111 131 I CB 1.448 39.450 38.000 0.004 0.000 1.262 131 I HN 0.309 nan 8.210 nan 0.000 0.443 132 L N 5.583 126.834 121.223 0.046 0.000 2.275 132 L HA 0.613 4.954 4.340 0.001 0.000 0.288 132 L C -0.004 176.871 176.870 0.009 0.000 1.046 132 L CA -0.134 54.723 54.840 0.028 0.000 0.805 132 L CB 1.614 43.722 42.059 0.082 0.000 1.193 132 L HN 0.575 nan 8.230 nan 0.000 0.426 133 T N 2.148 116.694 114.554 -0.014 0.000 2.942 133 T HA 0.319 4.669 4.350 0.001 0.000 0.327 133 T C 0.352 175.038 174.700 -0.023 0.000 1.360 133 T CA -0.638 61.453 62.100 -0.015 0.000 1.055 133 T CB 1.494 70.353 68.868 -0.015 0.000 1.261 133 T HN 0.608 nan 8.240 nan 0.000 0.485 134 R N 1.746 122.236 120.500 -0.016 0.000 2.317 134 R HA 0.200 4.540 4.340 0.001 0.000 0.208 134 R C -0.287 176.003 176.300 -0.018 0.000 0.914 134 R CA 0.023 56.112 56.100 -0.018 0.000 1.060 134 R CB 0.168 30.464 30.300 -0.007 0.000 1.015 134 R HN 0.526 nan 8.270 nan 0.000 0.498 135 D N 0.609 121.004 120.400 -0.008 0.000 2.402 135 D HA 0.163 4.804 4.640 0.001 0.000 0.252 135 D C 0.140 176.463 176.300 0.039 0.000 1.294 135 D CA -0.244 53.762 54.000 0.011 0.000 0.948 135 D CB 1.201 42.007 40.800 0.010 0.000 1.202 135 D HN -0.182 nan 8.370 nan 0.000 0.561 136 K N 0.589 121.027 120.400 0.064 0.000 2.366 136 K HA -0.032 4.289 4.320 0.001 0.000 0.198 136 K C 1.868 178.706 176.600 0.396 0.000 1.044 136 K CA 0.951 57.310 56.287 0.121 0.000 0.973 136 K CB 0.246 32.722 32.500 -0.040 0.000 0.767 136 K HN 0.437 nan 8.250 nan 0.000 0.475 137 T N -1.106 113.646 114.554 0.330 0.000 3.007 137 T HA -0.069 4.282 4.350 0.001 0.000 0.270 137 T C 1.805 176.530 174.700 0.041 0.000 1.107 137 T CA 1.019 63.231 62.100 0.187 0.000 1.118 137 T CB -0.360 68.511 68.868 0.005 0.000 0.889 137 T HN 0.095 nan 8.240 nan 0.000 0.506 138 V N -0.895 119.060 119.914 0.069 0.000 3.649 138 V HA 0.450 4.571 4.120 0.001 0.000 0.275 138 V C 0.577 176.692 176.094 0.034 0.000 1.281 138 V CA -0.665 61.645 62.300 0.017 0.000 1.143 138 V CB -0.641 31.182 31.823 0.000 0.000 0.892 138 V HN 0.300 nan 8.190 nan 0.000 0.441 139 V N 2.229 122.213 119.914 0.116 0.000 2.439 139 V HA 0.432 4.553 4.120 0.001 0.000 0.282 139 V C 0.195 176.387 176.094 0.163 0.000 1.039 139 V CA -0.289 62.063 62.300 0.086 0.000 0.913 139 V CB 1.339 33.191 31.823 0.048 0.000 0.983 139 V HN 0.401 nan 8.190 nan 0.000 0.460 140 M N 4.335 123.966 119.600 0.051 0.000 2.108 140 M HA 0.647 5.128 4.480 0.001 0.000 0.354 140 M C 0.493 176.865 176.300 0.120 0.000 1.229 140 M CA 0.254 55.597 55.300 0.072 0.000 1.081 140 M CB 1.262 33.865 32.600 0.005 0.000 1.606 140 M HN 0.871 nan 8.290 nan 0.000 0.467 141 G N 1.554 110.496 108.800 0.236 0.000 2.608 141 G HA2 0.291 4.251 3.960 0.001 0.000 0.291 141 G HA3 0.291 4.251 3.960 0.001 0.000 0.291 141 G C -0.630 174.421 174.900 0.252 0.000 1.425 141 G CA -0.542 44.694 45.100 0.226 0.000 0.787 141 G HN 0.623 nan 8.290 nan 0.000 0.484 142 D N -0.949 119.577 120.400 0.210 0.000 2.262 142 D HA 0.121 4.762 4.640 0.001 0.000 0.212 142 D C 0.551 176.994 176.300 0.238 0.000 0.964 142 D CA 0.940 55.057 54.000 0.194 0.000 0.875 142 D CB 0.749 41.637 40.800 0.148 0.000 0.996 142 D HN 0.064 nan 8.370 nan 0.000 0.497 143 L N 0.909 122.265 121.223 0.222 0.000 2.401 143 L HA 0.402 4.743 4.340 0.001 0.000 0.266 143 L C -1.264 175.650 176.870 0.074 0.000 0.991 143 L CA -0.958 53.995 54.840 0.189 0.000 0.818 143 L CB 2.986 45.140 42.059 0.157 0.000 1.321 143 L HN -0.169 nan 8.230 nan 0.000 0.413 144 L N 4.090 125.290 121.223 -0.038 0.000 2.342 144 L HA 0.558 4.898 4.340 0.001 0.000 0.276 144 L C -0.891 175.928 176.870 -0.086 0.000 0.997 144 L CA 0.010 54.667 54.840 -0.306 0.000 0.838 144 L CB 1.235 42.676 42.059 -1.030 0.000 1.224 144 L HN 0.381 nan 8.230 nan 0.000 0.416 145 I N 5.184 125.729 120.570 -0.042 0.000 2.291 145 I HA 0.391 4.562 4.170 0.001 0.000 0.290 145 I C -0.570 175.536 176.117 -0.017 0.000 1.050 145 I CA -0.037 61.276 61.300 0.022 0.000 1.245 145 I CB 0.794 38.804 38.000 0.017 0.000 1.405 145 I HN 0.561 nan 8.210 nan 0.000 0.478 146 D N 5.662 126.116 120.400 0.089 0.000 2.927 146 D HA 0.047 4.688 4.640 0.001 0.000 0.219 146 D C -0.038 176.401 176.300 0.231 0.000 1.248 146 D CA -0.363 53.665 54.000 0.047 0.000 0.861 146 D CB 2.189 42.875 40.800 -0.190 0.000 1.677 146 D HN 0.598 nan 8.370 nan 0.000 0.511 147 D N 2.192 122.723 120.400 0.218 0.000 2.355 147 D HA -0.053 4.588 4.640 0.001 0.000 0.218 147 D C 0.434 176.966 176.300 0.387 0.000 1.004 147 D CA 0.096 54.283 54.000 0.313 0.000 0.880 147 D CB 0.412 41.428 40.800 0.360 0.000 0.911 147 D HN 0.140 nan 8.370 nan 0.000 0.528 148 K N 1.664 122.191 120.400 0.211 0.000 2.322 148 K HA -0.007 4.314 4.320 0.001 0.000 0.283 148 K C 1.062 177.727 176.600 0.109 0.000 1.042 148 K CA -0.227 56.047 56.287 -0.022 0.000 0.958 148 K CB 1.000 33.138 32.500 -0.603 0.000 0.984 148 K HN -0.055 nan 8.250 nan 0.000 0.473 149 D N 2.511 122.990 120.400 0.131 0.000 2.123 149 D HA -0.163 4.478 4.640 0.001 0.000 0.200 149 D C 0.018 176.404 176.300 0.142 0.000 0.976 149 D CA 0.805 54.909 54.000 0.173 0.000 0.831 149 D CB -0.012 40.876 40.800 0.146 0.000 0.974 149 D HN 0.266 nan 8.370 nan 0.000 0.469 150 N N 0.451 119.165 118.700 0.023 0.000 2.564 150 N HA 0.271 5.011 4.740 0.001 0.000 0.248 150 N C -1.245 174.230 175.510 -0.059 0.000 0.986 150 N CA -0.462 52.599 53.050 0.018 0.000 0.921 150 N CB 0.771 39.262 38.487 0.007 0.000 1.136 150 N HN 0.054 nan 8.380 nan 0.000 0.509 151 I N 2.696 123.244 120.570 -0.035 0.000 2.312 151 I HA 0.207 4.378 4.170 0.001 0.000 0.291 151 I C 0.353 176.492 176.117 0.036 0.000 1.031 151 I CA -0.318 60.939 61.300 -0.073 0.000 1.293 151 I CB 0.950 38.843 38.000 -0.179 0.000 1.403 151 I HN 0.243 nan 8.210 nan 0.000 0.484 152 Q N 4.054 123.853 119.800 -0.001 0.000 2.399 152 Q HA 0.879 5.220 4.340 0.001 0.000 0.276 152 Q C -0.100 175.908 176.000 0.015 0.000 1.098 152 Q CA -0.872 54.937 55.803 0.010 0.000 0.827 152 Q CB 2.902 31.634 28.738 -0.011 0.000 1.386 152 Q HN 0.825 nan 8.270 nan 0.000 0.443 153 G N -0.448 108.356 108.800 0.007 0.000 2.325 153 G HA2 0.158 4.119 3.960 0.001 0.000 0.295 153 G HA3 0.158 4.119 3.960 0.001 0.000 0.295 153 G C -0.505 174.388 174.900 -0.013 0.000 1.274 153 G CA -0.893 44.209 45.100 0.004 0.000 0.857 153 G HN 0.508 nan 8.290 nan 0.000 0.499 154 L N -0.411 120.802 121.223 -0.016 0.000 2.313 154 L HA 0.201 4.541 4.340 0.001 0.000 0.214 154 L C 1.078 177.922 176.870 -0.042 0.000 1.119 154 L CA 0.756 55.581 54.840 -0.025 0.000 0.809 154 L CB 0.096 42.143 42.059 -0.020 0.000 0.933 154 L HN 0.442 nan 8.230 nan 0.000 0.449 155 E N 0.586 120.750 120.200 -0.060 0.000 2.044 155 E HA -0.026 4.325 4.350 0.001 0.000 0.282 155 E C 0.847 177.376 176.600 -0.119 0.000 1.031 155 E CA 0.010 56.353 56.400 -0.095 0.000 0.824 155 E CB 1.018 30.642 29.700 -0.125 0.000 1.076 155 E HN 0.144 nan 8.360 nan 0.000 0.395 156 E N 2.636 122.778 120.200 -0.097 0.000 2.077 156 E HA -0.124 4.227 4.350 0.001 0.000 0.193 156 E C -0.095 176.430 176.600 -0.125 0.000 0.989 156 E CA 1.358 57.704 56.400 -0.090 0.000 0.800 156 E CB 0.201 29.862 29.700 -0.065 0.000 0.746 156 E HN 0.496 nan 8.360 nan 0.000 0.452 157 T N 0.585 115.048 114.554 -0.153 0.000 3.155 157 T HA 0.441 4.792 4.350 0.001 0.000 0.384 157 T C -2.581 171.942 174.700 -0.295 0.000 1.351 157 T CA -2.020 59.966 62.100 -0.190 0.000 1.198 157 T CB 1.252 70.043 68.868 -0.128 0.000 1.106 157 T HN -0.103 nan 8.240 nan 0.000 0.564 158 P HA 0.110 nan 4.420 nan 0.000 0.269 158 P C 1.203 178.122 177.300 -0.635 0.000 1.217 158 P CA -0.297 62.312 63.100 -0.818 0.000 0.783 158 P CB 0.638 31.236 31.700 -1.837 0.000 0.898 159 S N 0.221 115.599 115.700 -0.537 0.000 2.453 159 S HA -0.029 4.442 4.470 0.001 0.000 0.231 159 S C 0.627 175.151 174.600 -0.126 0.000 1.005 159 S CA -0.014 58.038 58.200 -0.248 0.000 0.949 159 S CB -0.664 62.471 63.200 -0.108 0.000 0.774 159 S HN 0.595 nan 8.310 nan 0.000 0.510 160 W N 1.483 122.791 121.300 0.015 0.000 2.359 160 W HA 0.620 5.280 4.660 -0.000 0.000 0.344 160 W C 0.055 176.602 176.519 0.047 0.000 1.170 160 W CA -1.044 56.322 57.345 0.034 0.000 1.296 160 W CB 0.334 29.814 29.460 0.034 0.000 1.197 160 W HN 0.101 nan 8.180 nan 0.000 0.618 161 E N 1.558 122.013 120.200 0.425 0.000 2.200 161 E HA 0.016 4.366 4.350 0.001 0.000 0.283 161 E C -0.724 176.154 176.600 0.463 0.000 1.015 161 E CA -0.491 56.133 56.400 0.372 0.000 0.819 161 E CB 0.709 30.533 29.700 0.207 0.000 1.081 161 E HN 0.526 nan 8.360 nan 0.000 0.397 162 H N 6.378 125.671 119.070 0.372 0.000 2.819 162 H HA 0.133 4.689 4.556 0.000 0.000 0.303 162 H C -0.489 174.890 175.328 0.084 0.000 1.058 162 H CA -0.830 55.316 56.048 0.163 0.000 1.471 162 H CB 0.493 30.369 29.762 0.190 0.000 1.480 162 H HN 0.380 nan 8.280 nan 0.000 0.517 163 I N 7.246 127.875 120.570 0.098 0.000 2.312 163 I HA 0.004 4.175 4.170 0.001 0.000 0.290 163 I C -0.020 176.011 176.117 -0.143 0.000 1.008 163 I CA -0.748 60.520 61.300 -0.053 0.000 1.226 163 I CB 0.815 38.840 38.000 0.041 0.000 1.371 163 I HN 0.526 nan 8.210 nan 0.000 0.468 164 L N 7.884 128.905 121.223 -0.336 0.000 2.385 164 L HA 0.234 4.574 4.340 0.001 0.000 0.281 164 L C -0.547 176.285 176.870 -0.063 0.000 1.106 164 L CA 0.231 54.930 54.840 -0.235 0.000 0.856 164 L CB -0.079 41.821 42.059 -0.265 0.000 1.186 164 L HN 0.334 nan 8.230 nan 0.000 0.453 165 F N 4.409 124.298 119.950 -0.103 0.000 2.445 165 F HA 0.266 4.794 4.527 0.000 0.000 0.359 165 F C 0.817 176.531 175.800 -0.144 0.000 1.101 165 F CA -0.094 57.804 58.000 -0.170 0.000 1.177 165 F CB 0.523 39.405 39.000 -0.198 0.000 1.110 165 F HN 0.546 nan 8.300 nan 0.000 0.522 166 T N 6.008 120.193 114.554 -0.614 0.000 2.888 166 T HA 0.211 4.561 4.350 0.001 0.000 0.301 166 T C -0.384 174.148 174.700 -0.279 0.000 1.001 166 T CA 0.071 61.926 62.100 -0.408 0.000 1.147 166 T CB 0.257 68.876 68.868 -0.415 0.000 0.931 166 T HN 0.724 nan 8.240 nan 0.000 0.541 167 C N 2.917 122.087 119.300 -0.217 0.000 3.173 167 C HA 0.430 4.891 4.460 0.001 0.000 0.310 167 C C 2.316 177.176 174.990 -0.217 0.000 1.306 167 C CA -0.667 58.245 59.018 -0.177 0.000 1.426 167 C CB 0.324 27.907 27.740 -0.262 0.000 1.800 167 C HN 1.163 nan 8.230 nan 0.000 0.470 168 C N 1.614 120.865 119.300 -0.081 0.000 2.385 168 C HA -0.182 4.278 4.460 0.001 0.000 0.275 168 C C 2.323 177.328 174.990 0.025 0.000 1.207 168 C CA 2.309 61.328 59.018 0.002 0.000 1.760 168 C CB -2.285 25.507 27.740 0.086 0.000 2.051 168 C HN 1.082 nan 8.230 nan 0.000 0.467 169 H N 2.685 121.824 119.070 0.114 0.000 2.524 169 H HA 0.051 4.608 4.556 0.001 0.000 0.282 169 H C 1.406 176.811 175.328 0.127 0.000 1.016 169 H CA 1.635 57.756 56.048 0.121 0.000 1.270 169 H CB -0.815 29.014 29.762 0.111 0.000 1.394 169 H HN 0.750 nan 8.280 nan 0.000 0.568 170 N N -0.280 118.339 118.700 -0.135 0.000 2.171 170 N HA -0.025 4.716 4.740 0.001 0.000 0.212 170 N C 1.174 176.654 175.510 -0.050 0.000 1.184 170 N CA -0.019 53.031 53.050 0.001 0.000 0.888 170 N CB -0.076 38.407 38.487 -0.006 0.000 1.038 170 N HN 0.372 nan 8.380 nan 0.000 0.517 171 Q N 0.049 119.787 119.800 -0.103 0.000 2.096 171 Q HA -0.202 4.139 4.340 0.001 0.000 0.208 171 Q C 0.673 176.509 176.000 -0.274 0.000 0.993 171 Q CA 1.982 57.648 55.803 -0.228 0.000 0.862 171 Q CB -0.345 28.193 28.738 -0.333 0.000 0.915 171 Q HN 0.714 nan 8.270 nan 0.000 0.416 172 H N -0.944 118.120 119.070 -0.011 0.000 2.539 172 H HA 0.207 4.765 4.556 0.002 0.000 0.269 172 H C 0.140 175.471 175.328 0.004 0.000 0.980 172 H CA -0.244 55.802 56.048 -0.003 0.000 1.152 172 H CB 0.308 30.073 29.762 0.006 0.000 1.407 172 H HN 0.093 nan 8.280 nan 0.000 0.564 173 L N 1.918 123.187 121.223 0.077 0.000 2.410 173 L HA 0.291 4.632 4.340 0.001 0.000 0.273 173 L C 0.086 176.972 176.870 0.026 0.000 1.144 173 L CA -0.550 54.328 54.840 0.063 0.000 0.863 173 L CB 0.164 42.262 42.059 0.065 0.000 1.140 173 L HN 0.151 nan 8.230 nan 0.000 0.463 174 A N 7.122 129.960 122.820 0.031 0.000 2.328 174 A HA 0.593 4.914 4.320 0.001 0.000 0.284 174 A C -0.597 176.993 177.584 0.010 0.000 1.160 174 A CA -0.418 51.628 52.037 0.014 0.000 0.818 174 A CB 0.462 19.473 19.000 0.018 0.000 1.087 174 A HN 0.764 nan 8.150 nan 0.000 0.504 175 L N 3.839 125.060 121.223 -0.004 0.000 2.362 175 L HA 0.482 4.823 4.340 0.001 0.000 0.271 175 L C -1.918 174.948 176.870 -0.008 0.000 1.002 175 L CA -2.010 52.825 54.840 -0.007 0.000 0.818 175 L CB 2.184 44.227 42.059 -0.026 0.000 1.298 175 L HN 0.586 nan 8.230 nan 0.000 0.420 176 P HA 0.135 nan 4.420 nan 0.000 0.269 176 P C -2.267 175.028 177.300 -0.008 0.000 1.209 176 P CA -1.146 61.953 63.100 -0.002 0.000 0.776 176 P CB 0.175 31.878 31.700 0.004 0.000 0.876 177 P HA -0.148 nan 4.420 nan 0.000 0.221 177 P C 1.254 178.549 177.300 -0.009 0.000 1.145 177 P CA 1.444 64.537 63.100 -0.011 0.000 0.795 177 P CB -0.574 31.121 31.700 -0.008 0.000 0.775 178 T N -3.000 111.552 114.554 -0.003 0.000 2.929 178 T HA -0.076 4.275 4.350 0.001 0.000 0.271 178 T C 1.113 175.813 174.700 -0.000 0.000 1.085 178 T CA 0.577 62.678 62.100 0.002 0.000 1.125 178 T CB -0.454 68.419 68.868 0.008 0.000 0.874 178 T HN 0.031 nan 8.240 nan 0.000 0.494 179 R N 2.126 122.618 120.500 -0.012 0.000 2.221 179 R HA 0.432 4.773 4.340 0.001 0.000 0.327 179 R C -0.019 176.250 176.300 -0.052 0.000 1.033 179 R CA -0.266 55.814 56.100 -0.033 0.000 0.887 179 R CB 1.011 31.284 30.300 -0.045 0.000 1.057 179 R HN 0.414 nan 8.270 nan 0.000 0.455 180 R N 2.306 122.773 120.500 -0.056 0.000 2.457 180 R HA 0.380 4.721 4.340 0.001 0.000 0.284 180 R C 0.260 176.499 176.300 -0.101 0.000 1.024 180 R CA -0.567 55.498 56.100 -0.058 0.000 1.025 180 R CB 1.517 31.803 30.300 -0.023 0.000 1.063 180 R HN 0.297 nan 8.270 nan 0.000 0.493 181 R N 1.800 122.240 120.500 -0.099 0.000 2.711 181 R HA 0.438 4.778 4.340 0.001 0.000 0.284 181 R C -0.721 175.498 176.300 -0.135 0.000 0.968 181 R CA -0.854 55.165 56.100 -0.136 0.000 0.924 181 R CB 1.542 31.755 30.300 -0.145 0.000 1.162 181 R HN 0.344 nan 8.270 nan 0.000 0.465 182 L N 3.982 125.091 121.223 -0.191 0.000 2.282 182 L HA 0.269 4.610 4.340 0.001 0.000 0.288 182 L C 1.207 177.799 176.870 -0.464 0.000 1.033 182 L CA -0.260 54.425 54.840 -0.259 0.000 0.807 182 L CB 1.491 43.412 42.059 -0.230 0.000 1.209 182 L HN 0.625 nan 8.230 nan 0.000 0.423 183 L N 2.002 123.016 121.223 -0.349 0.000 2.179 183 L HA 0.011 4.352 4.340 0.001 0.000 0.208 183 L C 0.780 177.355 176.870 -0.491 0.000 1.096 183 L CA 0.612 55.237 54.840 -0.358 0.000 0.779 183 L CB -0.083 41.858 42.059 -0.198 0.000 0.922 183 L HN 0.824 nan 8.230 nan 0.000 0.443 184 S N -4.276 111.130 115.700 -0.490 0.000 2.663 184 S HA 0.069 4.540 4.470 0.001 0.000 0.264 184 S C -0.707 173.827 174.600 -0.109 0.000 1.112 184 S CA -0.944 57.013 58.200 -0.406 0.000 0.823 184 S CB -0.305 62.840 63.200 -0.091 0.000 1.111 184 S HN 0.156 nan 8.310 nan 0.000 0.476 185 W N 1.683 123.169 121.300 0.311 0.000 2.611 185 W HA 0.036 4.697 4.660 0.002 0.000 0.251 185 W C 2.506 179.249 176.519 0.372 0.000 1.265 185 W CA 0.852 58.417 57.345 0.366 0.000 1.295 185 W CB 0.012 29.623 29.460 0.251 0.000 1.129 185 W HN 0.857 nan 8.180 nan 0.000 0.630 186 S N -1.534 114.402 115.700 0.393 0.000 2.528 186 S HA -0.047 4.423 4.470 0.001 0.000 0.219 186 S C 0.620 175.322 174.600 0.171 0.000 0.985 186 S CA 0.080 58.437 58.200 0.261 0.000 0.914 186 S CB -0.129 63.167 63.200 0.160 0.000 0.776 186 S HN 0.037 nan 8.310 nan 0.000 0.526 187 D N 2.543 123.035 120.400 0.153 0.000 2.371 187 D HA 0.155 4.796 4.640 0.001 0.000 0.242 187 D C -0.149 176.202 176.300 0.086 0.000 1.218 187 D CA -0.277 53.763 54.000 0.066 0.000 0.945 187 D CB 0.359 41.153 40.800 -0.010 0.000 1.137 187 D HN 0.137 nan 8.370 nan 0.000 0.464 188 N N 2.075 120.777 118.700 0.003 0.000 3.124 188 N HA 0.031 4.771 4.740 0.001 0.000 0.284 188 N C 1.075 176.559 175.510 -0.044 0.000 1.209 188 N CA -0.538 52.454 53.050 -0.098 0.000 1.149 188 N CB -0.341 38.089 38.487 -0.096 0.000 1.434 188 N HN 0.467 nan 8.380 nan 0.000 0.529 189 W N 1.693 123.057 121.300 0.108 0.000 2.392 189 W HA -0.132 4.529 4.660 0.001 0.000 0.279 189 W C 0.865 177.462 176.519 0.131 0.000 1.225 189 W CA 0.034 57.462 57.345 0.138 0.000 1.233 189 W CB -0.491 29.128 29.460 0.265 0.000 1.122 189 W HN 0.301 nan 8.180 nan 0.000 0.561 190 R N 0.979 121.204 120.500 -0.458 0.000 2.081 190 R HA -0.081 4.260 4.340 0.001 0.000 0.235 190 R C 2.921 179.173 176.300 -0.080 0.000 1.131 190 R CA 1.905 57.795 56.100 -0.350 0.000 0.960 190 R CB -1.113 28.812 30.300 -0.624 0.000 0.856 190 R HN 0.323 nan 8.270 nan 0.000 0.436 191 G N 1.293 110.040 108.800 -0.089 0.000 2.418 191 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 191 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 191 G C 1.464 176.384 174.900 0.033 0.000 1.158 191 G CA 0.659 45.743 45.100 -0.025 0.000 0.771 191 G HN 0.163 nan 8.290 nan 0.000 0.545 192 I N 0.582 121.194 120.570 0.070 0.000 2.208 192 I HA -0.194 3.977 4.170 0.001 0.000 0.245 192 I C 2.675 178.868 176.117 0.126 0.000 1.097 192 I CA 0.940 62.303 61.300 0.104 0.000 1.363 192 I CB -0.249 37.833 38.000 0.137 0.000 1.051 192 I HN 0.162 nan 8.210 nan 0.000 0.413 193 I N 0.400 121.071 120.570 0.168 0.000 2.226 193 I HA -0.247 3.924 4.170 0.001 0.000 0.245 193 I C 2.552 178.737 176.117 0.114 0.000 1.100 193 I CA 1.187 62.590 61.300 0.172 0.000 1.374 193 I CB -0.409 37.735 38.000 0.241 0.000 1.057 193 I HN 0.230 nan 8.210 nan 0.000 0.413 194 E N 0.708 120.957 120.200 0.082 0.000 2.110 194 E HA -0.189 4.161 4.350 0.001 0.000 0.193 194 E C 2.328 178.959 176.600 0.051 0.000 0.988 194 E CA 1.656 58.089 56.400 0.055 0.000 0.804 194 E CB -0.481 29.236 29.700 0.029 0.000 0.745 194 E HN 0.553 nan 8.360 nan 0.000 0.458 195 S N 0.817 116.549 115.700 0.053 0.000 2.400 195 S HA -0.131 4.340 4.470 0.001 0.000 0.232 195 S C 1.701 176.334 174.600 0.055 0.000 1.025 195 S CA 0.893 59.121 58.200 0.048 0.000 0.993 195 S CB 0.012 63.240 63.200 0.047 0.000 0.808 195 S HN 0.016 nan 8.310 nan 0.000 0.478 196 K N 1.247 121.689 120.400 0.071 0.000 2.186 196 K HA 0.191 4.511 4.320 0.001 0.000 0.202 196 K C 2.289 178.929 176.600 0.067 0.000 1.052 196 K CA 0.670 57.003 56.287 0.076 0.000 0.965 196 K CB -0.562 31.997 32.500 0.099 0.000 0.746 196 K HN 0.455 nan 8.250 nan 0.000 0.457 197 R N 0.947 121.487 120.500 0.066 0.000 2.096 197 R HA -0.042 4.298 4.340 0.001 0.000 0.235 197 R C 1.999 178.326 176.300 0.044 0.000 1.127 197 R CA 1.284 57.418 56.100 0.057 0.000 0.968 197 R CB -0.145 30.189 30.300 0.057 0.000 0.861 197 R HN 0.156 nan 8.270 nan 0.000 0.440 198 A N 0.057 122.901 122.820 0.040 0.000 2.070 198 A HA -0.021 4.300 4.320 0.001 0.000 0.220 198 A C 0.936 178.537 177.584 0.030 0.000 1.159 198 A CA 1.085 53.141 52.037 0.031 0.000 0.656 198 A CB -0.025 18.992 19.000 0.028 0.000 0.800 198 A HN 0.320 nan 8.150 nan 0.000 0.453 199 S N 0.000 115.721 115.700 0.034 0.000 2.498 199 S HA 0.000 4.471 4.470 0.001 0.000 0.327 199 S CA 0.000 58.218 58.200 0.030 0.000 1.107 199 S CB 0.000 63.220 63.200 0.033 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517