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 1z83_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMEEKLKKTN IIFVVGGPGS GKGTQCEKIV QKYGYTHLST GDLLRSEVSS DATA SEQUENCE GSARGKKLSE IMEKGQLVPL ETVLDMLRDA MVAKVNTSKG FLIDGYPREV DATA SEQUENCE QQGEEFERRI GQPTLLLYVD AGPETMTQRL LKRGETSGRV DDNEETIKKR DATA SEQUENCE LETYYKATEP VIAFYEKRGI VRKVNAEGSV DSVFSQVCTH LDALL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.009 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 1 M N 1.616 121.208 119.600 -0.014 0.000 2.200 1 M HA 0.114 4.594 4.480 -0.000 0.000 0.265 1 M C 2.094 178.377 176.300 -0.028 0.000 1.066 1 M CA 2.471 57.761 55.300 -0.018 0.000 1.127 1 M CB -1.147 31.439 32.600 -0.023 0.000 1.379 1 M HN 0.847 nan 8.290 nan 0.000 0.420 2 E N 0.335 120.516 120.200 -0.032 0.000 2.070 2 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 2 E C 1.838 178.422 176.600 -0.027 0.000 1.004 2 E CA 2.175 58.552 56.400 -0.038 0.000 0.805 2 E CB -0.515 29.165 29.700 -0.032 0.000 0.744 2 E HN 0.803 nan 8.360 nan 0.000 0.451 3 E N -0.355 119.835 120.200 -0.016 0.000 2.106 3 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 3 E C 2.496 179.095 176.600 -0.001 0.000 0.984 3 E CA 1.205 57.601 56.400 -0.007 0.000 0.806 3 E CB -0.173 29.525 29.700 -0.003 0.000 0.750 3 E HN 0.282 nan 8.360 nan 0.000 0.458 4 K N 0.627 121.027 120.400 0.000 0.000 2.057 4 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 4 K C 2.073 178.686 176.600 0.021 0.000 1.049 4 K CA 0.891 57.186 56.287 0.013 0.000 0.931 4 K CB -0.098 32.412 32.500 0.016 0.000 0.714 4 K HN 0.111 nan 8.250 nan 0.000 0.440 5 L N 0.831 122.053 121.223 -0.002 0.000 2.353 5 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 5 L C 1.698 178.567 176.870 -0.002 0.000 1.133 5 L CA 1.103 55.932 54.840 -0.019 0.000 0.798 5 L CB -0.139 41.864 42.059 -0.092 0.000 0.922 5 L HN 0.102 nan 8.230 nan 0.000 0.445 6 K N -0.289 120.114 120.400 0.005 0.000 2.374 6 K HA 0.050 4.370 4.320 -0.000 0.000 0.196 6 K C 1.196 177.812 176.600 0.027 0.000 1.023 6 K CA 0.206 56.502 56.287 0.017 0.000 1.103 6 K CB 0.370 32.875 32.500 0.009 0.000 0.848 6 K HN 0.246 nan 8.250 nan 0.000 0.528 7 K N 0.456 120.874 120.400 0.031 0.000 2.358 7 K HA 0.064 4.384 4.320 -0.000 0.000 0.200 7 K C 0.347 176.969 176.600 0.037 0.000 1.030 7 K CA 0.084 56.389 56.287 0.029 0.000 1.097 7 K CB 1.113 33.626 32.500 0.021 0.000 0.862 7 K HN -0.118 nan 8.250 nan 0.000 0.534 8 T N 0.900 115.492 114.554 0.063 0.000 2.867 8 T HA 0.222 4.572 4.350 -0.000 0.000 0.282 8 T C -0.422 174.330 174.700 0.085 0.000 1.000 8 T CA -0.768 61.379 62.100 0.077 0.000 1.042 8 T CB 0.658 69.633 68.868 0.177 0.000 0.973 8 T HN -0.043 nan 8.240 nan 0.000 0.465 9 N N 3.637 122.359 118.700 0.036 0.000 2.447 9 N HA 0.240 4.980 4.740 -0.000 0.000 0.263 9 N C -0.665 174.922 175.510 0.129 0.000 1.226 9 N CA 0.353 53.441 53.050 0.064 0.000 0.906 9 N CB 0.024 38.559 38.487 0.080 0.000 1.060 9 N HN 0.531 nan 8.380 nan 0.000 0.468 10 I N 3.700 124.340 120.570 0.117 0.000 2.418 10 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 10 I C -0.283 175.839 176.117 0.009 0.000 1.008 10 I CA -0.526 60.856 61.300 0.137 0.000 1.104 10 I CB 1.342 39.411 38.000 0.115 0.000 1.264 10 I HN 0.223 nan 8.210 nan 0.000 0.438 11 I N 5.964 126.601 120.570 0.111 0.000 2.389 11 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 11 I C -0.806 175.405 176.117 0.157 0.000 0.999 11 I CA -0.641 60.690 61.300 0.052 0.000 1.129 11 I CB 1.321 39.394 38.000 0.121 0.000 1.288 11 I HN 0.272 nan 8.210 nan 0.000 0.444 12 F N 5.792 125.695 119.950 -0.079 0.000 2.438 12 F HA 0.263 4.790 4.527 -0.000 0.000 0.356 12 F C 0.411 176.194 175.800 -0.029 0.000 1.099 12 F CA -0.812 57.125 58.000 -0.104 0.000 1.185 12 F CB 0.994 39.851 39.000 -0.239 0.000 1.115 12 F HN 0.024 nan 8.300 nan 0.000 0.526 13 V N 5.394 125.431 119.914 0.205 0.000 2.328 13 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 13 V C -0.209 175.958 176.094 0.121 0.000 1.021 13 V CA -0.636 61.756 62.300 0.153 0.000 0.838 13 V CB 1.385 33.298 31.823 0.151 0.000 0.999 13 V HN 0.471 nan 8.190 nan 0.000 0.447 14 V N 3.799 123.794 119.914 0.136 0.000 2.604 14 V HA 1.039 5.159 4.120 -0.000 0.000 0.305 14 V C 0.451 176.675 176.094 0.216 0.000 1.043 14 V CA -0.062 62.318 62.300 0.132 0.000 0.888 14 V CB 1.617 33.494 31.823 0.090 0.000 0.995 14 V HN 1.072 nan 8.190 nan 0.000 0.429 15 G N 1.858 110.765 108.800 0.177 0.000 2.355 15 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 15 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 15 G C -0.359 174.295 174.900 -0.411 0.000 1.507 15 G CA -0.088 45.050 45.100 0.064 0.000 0.823 15 G HN 1.022 nan 8.290 nan 0.000 0.569 16 G N -0.203 108.086 108.800 -0.852 0.000 2.684 16 G HA2 0.589 4.549 3.960 -0.000 0.000 0.255 16 G HA3 0.589 4.549 3.960 -0.000 0.000 0.255 16 G C -2.166 172.407 174.900 -0.545 0.000 1.219 16 G CA -0.886 43.432 45.100 -1.303 0.000 0.901 16 G HN 0.530 nan 8.290 nan 0.000 0.548 17 P HA 0.155 nan 4.420 nan 0.000 0.266 17 P C 0.745 177.964 177.300 -0.136 0.000 1.215 17 P CA 1.166 64.151 63.100 -0.192 0.000 0.763 17 P CB 0.766 32.390 31.700 -0.127 0.000 0.806 18 G N 3.502 112.246 108.800 -0.093 0.000 2.148 18 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 18 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 18 G C 1.077 175.940 174.900 -0.063 0.000 0.981 18 G CA 0.496 45.560 45.100 -0.060 0.000 0.670 18 G HN 0.603 nan 8.290 nan 0.000 0.528 19 S N -0.673 114.972 115.700 -0.092 0.000 2.469 19 S HA 0.330 4.800 4.470 -0.000 0.000 0.238 19 S C 2.212 176.790 174.600 -0.036 0.000 0.998 19 S CA 1.554 59.709 58.200 -0.074 0.000 0.957 19 S CB -0.043 63.094 63.200 -0.105 0.000 0.764 19 S HN 2.416 nan 8.310 nan 0.000 0.514 20 G N 1.040 109.824 108.800 -0.028 0.000 2.138 20 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.193 20 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.193 20 G C 0.610 175.507 174.900 -0.005 0.000 0.998 20 G CA 0.181 45.273 45.100 -0.013 0.000 0.668 20 G HN 0.499 nan 8.290 nan 0.000 0.516 21 K N 0.131 120.533 120.400 0.003 0.000 2.009 21 K HA -0.022 4.298 4.320 -0.000 0.000 0.210 21 K C 2.779 179.375 176.600 -0.007 0.000 1.049 21 K CA 1.459 57.759 56.287 0.022 0.000 0.929 21 K CB -0.353 32.177 32.500 0.051 0.000 0.714 21 K HN 0.394 nan 8.250 nan 0.000 0.440 22 G N 0.919 109.723 108.800 0.007 0.000 2.446 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 22 G C 1.545 176.379 174.900 -0.111 0.000 1.168 22 G CA 1.454 46.535 45.100 -0.031 0.000 0.771 22 G HN 0.222 nan 8.290 nan 0.000 0.551 23 T N 0.727 115.243 114.554 -0.064 0.000 2.684 23 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 23 T C 2.530 177.163 174.700 -0.112 0.000 1.036 23 T CA 1.561 63.614 62.100 -0.077 0.000 1.148 23 T CB -0.153 68.686 68.868 -0.047 0.000 0.863 23 T HN 0.179 nan 8.240 nan 0.000 0.436 24 Q N 0.135 119.891 119.800 -0.073 0.000 2.123 24 Q HA 0.004 4.344 4.340 -0.000 0.000 0.199 24 Q C 2.768 178.720 176.000 -0.080 0.000 0.966 24 Q CA 0.835 56.612 55.803 -0.042 0.000 0.845 24 Q CB -1.018 27.760 28.738 0.066 0.000 0.907 24 Q HN 0.552 nan 8.270 nan 0.000 0.439 25 C N 1.544 120.758 119.300 -0.145 0.000 2.413 25 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 25 C C 2.419 177.261 174.990 -0.247 0.000 1.265 25 C CA 0.610 59.483 59.018 -0.241 0.000 1.752 25 C CB -0.585 26.784 27.740 -0.619 0.000 1.998 25 C HN 0.480 nan 8.230 nan 0.000 0.489 26 E N 1.112 121.158 120.200 -0.256 0.000 2.106 26 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 26 E C 2.086 178.578 176.600 -0.180 0.000 0.984 26 E CA 0.942 57.242 56.400 -0.168 0.000 0.806 26 E CB -0.393 29.230 29.700 -0.129 0.000 0.750 26 E HN 0.664 nan 8.360 nan 0.000 0.458 27 K N 0.431 120.643 120.400 -0.313 0.000 2.097 27 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 27 K C 2.316 178.706 176.600 -0.351 0.000 1.050 27 K CA 0.805 56.733 56.287 -0.597 0.000 0.938 27 K CB -0.127 31.611 32.500 -1.270 0.000 0.718 27 K HN 0.112 nan 8.250 nan 0.000 0.442 28 I N 0.594 121.151 120.570 -0.023 0.000 2.202 28 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 28 I C 2.255 178.505 176.117 0.221 0.000 1.091 28 I CA 0.948 62.437 61.300 0.314 0.000 1.368 28 I CB -0.303 37.821 38.000 0.207 0.000 1.058 28 I HN -0.098 nan 8.210 nan 0.000 0.410 29 V N 0.570 120.547 119.914 0.104 0.000 2.287 29 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 29 V C 2.457 178.599 176.094 0.081 0.000 1.053 29 V CA 2.031 64.402 62.300 0.118 0.000 1.027 29 V CB -0.794 31.081 31.823 0.087 0.000 0.646 29 V HN 0.478 nan 8.190 nan 0.000 0.447 30 Q N -0.450 119.357 119.800 0.011 0.000 2.084 30 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 30 Q C 2.359 178.343 176.000 -0.026 0.000 0.978 30 Q CA 2.041 57.831 55.803 -0.021 0.000 0.844 30 Q CB -0.204 28.487 28.738 -0.078 0.000 0.898 30 Q HN 0.594 nan 8.270 nan 0.000 0.426 31 K N -0.642 119.740 120.400 -0.030 0.000 2.098 31 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 31 K C 0.952 177.374 176.600 -0.296 0.000 1.051 31 K CA 0.912 57.088 56.287 -0.184 0.000 0.957 31 K CB 0.257 32.617 32.500 -0.233 0.000 0.738 31 K HN 0.192 nan 8.250 nan 0.000 0.447 32 Y N -1.068 119.263 120.300 0.052 0.000 2.430 32 Y HA 0.268 4.818 4.550 -0.000 0.000 0.248 32 Y C 1.074 177.051 175.900 0.129 0.000 1.108 32 Y CA 0.130 58.247 58.100 0.029 0.000 1.264 32 Y CB 1.446 39.824 38.460 -0.137 0.000 1.172 32 Y HN 0.267 nan 8.280 nan 0.000 0.520 33 G N -0.100 108.847 108.800 0.245 0.000 2.160 33 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.251 33 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.251 33 G C -0.214 174.854 174.900 0.281 0.000 1.008 33 G CA -0.147 45.078 45.100 0.209 0.000 0.724 33 G HN 0.216 nan 8.290 nan 0.000 0.514 34 Y N 0.610 120.950 120.300 0.067 0.000 2.296 34 Y HA 0.485 5.035 4.550 -0.000 0.000 0.343 34 Y C 1.540 177.437 175.900 -0.006 0.000 1.292 34 Y CA 0.020 58.123 58.100 0.005 0.000 1.490 34 Y CB 0.569 39.055 38.460 0.043 0.000 1.359 34 Y HN 0.072 nan 8.280 nan 0.000 0.599 35 T N 2.193 116.746 114.554 -0.002 0.000 2.744 35 T HA 0.114 4.464 4.350 -0.000 0.000 0.291 35 T C -0.538 174.299 174.700 0.228 0.000 0.957 35 T CA -0.501 61.609 62.100 0.017 0.000 1.002 35 T CB -0.232 68.483 68.868 -0.256 0.000 0.919 35 T HN 0.500 nan 8.240 nan 0.000 0.468 36 H N 4.541 123.697 119.070 0.144 0.000 2.517 36 H HA 0.492 5.048 4.556 -0.000 0.000 0.317 36 H C -1.124 174.302 175.328 0.162 0.000 1.080 36 H CA -0.804 55.341 56.048 0.162 0.000 1.301 36 H CB 0.535 30.366 29.762 0.116 0.000 1.425 36 H HN 0.437 nan 8.280 nan 0.000 0.471 37 L N 4.496 125.642 121.223 -0.129 0.000 2.349 37 L HA 0.190 4.530 4.340 -0.000 0.000 0.278 37 L C -0.106 176.580 176.870 -0.306 0.000 0.996 37 L CA -0.656 54.053 54.840 -0.218 0.000 0.825 37 L CB 1.988 44.054 42.059 0.011 0.000 1.243 37 L HN 0.492 nan 8.230 nan 0.000 0.412 38 S N 0.376 115.868 115.700 -0.346 0.000 2.433 38 S HA 0.248 4.718 4.470 -0.000 0.000 0.310 38 S C 1.149 175.723 174.600 -0.044 0.000 1.097 38 S CA -0.270 57.853 58.200 -0.128 0.000 1.103 38 S CB 1.262 64.419 63.200 -0.070 0.000 0.992 38 S HN 0.757 nan 8.310 nan 0.000 0.469 39 T N 3.031 117.591 114.554 0.010 0.000 2.833 39 T HA -0.021 4.328 4.350 -0.000 0.000 0.269 39 T C 2.050 176.764 174.700 0.023 0.000 1.054 39 T CA 1.299 63.417 62.100 0.030 0.000 1.135 39 T CB -1.046 67.880 68.868 0.097 0.000 0.869 39 T HN 0.738 nan 8.240 nan 0.000 0.466 40 G N 1.897 110.711 108.800 0.024 0.000 2.476 40 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 40 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 40 G C 1.359 176.265 174.900 0.011 0.000 1.164 40 G CA 1.085 46.196 45.100 0.018 0.000 0.768 40 G HN 0.444 nan 8.290 nan 0.000 0.560 41 D N 0.478 120.880 120.400 0.004 0.000 2.117 41 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 41 D C 2.700 178.998 176.300 -0.004 0.000 0.987 41 D CA 0.499 54.498 54.000 -0.000 0.000 0.829 41 D CB -0.335 40.457 40.800 -0.012 0.000 0.961 41 D HN 0.301 nan 8.370 nan 0.000 0.460 42 L N 0.244 121.460 121.223 -0.011 0.000 2.012 42 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 42 L C 2.622 179.491 176.870 -0.001 0.000 1.073 42 L CA 0.790 55.624 54.840 -0.009 0.000 0.748 42 L CB -0.416 41.634 42.059 -0.015 0.000 0.891 42 L HN 0.044 nan 8.230 nan 0.000 0.431 43 L N -0.799 120.427 121.223 0.005 0.000 2.056 43 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 43 L C 2.825 179.698 176.870 0.006 0.000 1.078 43 L CA 1.216 56.060 54.840 0.007 0.000 0.749 43 L CB -0.424 41.643 42.059 0.013 0.000 0.901 43 L HN 0.168 nan 8.230 nan 0.000 0.433 44 R N -0.821 119.683 120.500 0.006 0.000 2.115 44 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 44 R C 2.483 178.786 176.300 0.005 0.000 1.111 44 R CA 1.298 57.402 56.100 0.006 0.000 0.976 44 R CB -0.280 30.025 30.300 0.008 0.000 0.870 44 R HN 0.263 nan 8.270 nan 0.000 0.445 45 S N 0.831 116.533 115.700 0.004 0.000 2.368 45 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 45 S C 1.763 176.364 174.600 0.002 0.000 1.030 45 S CA 1.436 59.637 58.200 0.003 0.000 0.999 45 S CB -0.139 63.062 63.200 0.001 0.000 0.844 45 S HN 0.289 nan 8.310 nan 0.000 0.459 46 E N 1.385 121.586 120.200 0.001 0.000 2.077 46 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 46 E C 1.863 178.464 176.600 0.002 0.000 0.989 46 E CA 1.200 57.601 56.400 0.001 0.000 0.800 46 E CB -0.452 29.248 29.700 0.001 0.000 0.746 46 E HN 0.276 nan 8.360 nan 0.000 0.452 47 V N 0.271 120.187 119.914 0.003 0.000 2.287 47 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 47 V C 2.400 178.496 176.094 0.003 0.000 1.053 47 V CA 2.013 64.315 62.300 0.003 0.000 1.027 47 V CB -0.884 30.942 31.823 0.004 0.000 0.646 47 V HN 0.243 nan 8.190 nan 0.000 0.447 48 S N 0.821 116.523 115.700 0.003 0.000 2.402 48 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 48 S C 2.193 176.795 174.600 0.003 0.000 1.030 48 S CA 1.746 59.948 58.200 0.003 0.000 1.003 48 S CB -0.477 62.725 63.200 0.004 0.000 0.813 48 S HN 0.872 nan 8.310 nan 0.000 0.477 49 S N 0.625 116.326 115.700 0.002 0.000 2.469 49 S HA 0.074 4.544 4.470 -0.000 0.000 0.238 49 S C 1.680 176.281 174.600 0.001 0.000 0.998 49 S CA 1.198 59.399 58.200 0.002 0.000 0.957 49 S CB -0.712 62.489 63.200 0.001 0.000 0.764 49 S HN 0.916 nan 8.310 nan 0.000 0.514 50 G N 1.006 109.807 108.800 0.002 0.000 2.159 50 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 50 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 50 G C 0.221 175.122 174.900 0.001 0.000 0.977 50 G CA 0.371 45.471 45.100 0.001 0.000 0.652 50 G HN 1.476 nan 8.290 nan 0.000 0.531 51 S N -0.206 115.494 115.700 0.001 0.000 2.584 51 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 51 S C 1.793 176.393 174.600 0.001 0.000 1.346 51 S CA 0.531 58.731 58.200 0.000 0.000 1.018 51 S CB 1.692 64.892 63.200 -0.000 0.000 0.899 51 S HN 1.689 nan 8.310 nan 0.000 0.542 52 A N 2.071 124.891 122.820 0.000 0.000 1.902 52 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 52 A C 2.477 180.061 177.584 0.001 0.000 1.181 52 A CA 1.306 53.343 52.037 0.001 0.000 0.623 52 A CB -0.879 18.121 19.000 0.000 0.000 0.818 52 A HN 0.746 nan 8.150 nan 0.000 0.443 53 R N -1.031 119.470 120.500 0.001 0.000 2.096 53 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 53 R C 2.508 178.809 176.300 0.002 0.000 1.127 53 R CA 1.064 57.165 56.100 0.001 0.000 0.968 53 R CB -1.787 28.514 30.300 0.000 0.000 0.861 53 R HN 0.755 nan 8.270 nan 0.000 0.440 54 G N 0.594 109.395 108.800 0.002 0.000 2.440 54 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 54 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 54 G C 1.480 176.382 174.900 0.003 0.000 1.154 54 G CA 1.082 46.183 45.100 0.002 0.000 0.767 54 G HN 0.442 nan 8.290 nan 0.000 0.552 55 K N 0.402 120.803 120.400 0.002 0.000 2.032 55 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 55 K C 2.544 179.146 176.600 0.002 0.000 1.048 55 K CA 1.488 57.776 56.287 0.002 0.000 0.927 55 K CB -0.153 32.348 32.500 0.002 0.000 0.712 55 K HN 0.219 nan 8.250 nan 0.000 0.441 56 K N 0.454 120.855 120.400 0.002 0.000 2.097 56 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 56 K C 2.102 178.704 176.600 0.003 0.000 1.050 56 K CA 1.083 57.372 56.287 0.002 0.000 0.938 56 K CB -0.052 32.449 32.500 0.002 0.000 0.718 56 K HN 0.134 nan 8.250 nan 0.000 0.442 57 L N 0.293 121.518 121.223 0.004 0.000 2.046 57 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 57 L C 2.604 179.476 176.870 0.005 0.000 1.077 57 L CA 0.976 55.819 54.840 0.005 0.000 0.747 57 L CB -0.459 41.603 42.059 0.006 0.000 0.896 57 L HN 0.186 nan 8.230 nan 0.000 0.432 58 S N -0.406 115.296 115.700 0.004 0.000 2.368 58 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 58 S C 2.065 176.668 174.600 0.004 0.000 1.030 58 S CA 1.585 59.787 58.200 0.004 0.000 0.999 58 S CB -0.024 63.178 63.200 0.004 0.000 0.844 58 S HN 0.400 nan 8.310 nan 0.000 0.459 59 E N 0.746 120.948 120.200 0.003 0.000 2.085 59 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 59 E C 1.961 178.562 176.600 0.003 0.000 0.994 59 E CA 1.377 57.779 56.400 0.003 0.000 0.801 59 E CB -0.587 29.114 29.700 0.003 0.000 0.743 59 E HN 0.762 nan 8.360 nan 0.000 0.453 60 I N -0.122 120.450 120.570 0.003 0.000 2.202 60 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 60 I C 2.655 178.774 176.117 0.003 0.000 1.091 60 I CA 1.452 62.754 61.300 0.002 0.000 1.368 60 I CB -0.334 37.667 38.000 0.002 0.000 1.058 60 I HN 0.217 nan 8.210 nan 0.000 0.410 61 M N 0.015 119.617 119.600 0.004 0.000 2.149 61 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 61 M C 1.995 178.297 176.300 0.004 0.000 1.064 61 M CA 1.775 57.078 55.300 0.004 0.000 1.102 61 M CB -0.468 32.136 32.600 0.005 0.000 1.369 61 M HN 0.151 nan 8.290 nan 0.000 0.408 62 E N 0.194 120.397 120.200 0.004 0.000 2.338 62 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 62 E C 1.358 177.962 176.600 0.005 0.000 1.007 62 E CA 0.779 57.181 56.400 0.005 0.000 0.849 62 E CB 0.015 29.718 29.700 0.004 0.000 0.774 62 E HN 0.467 nan 8.360 nan 0.000 0.506 63 K N -0.788 119.616 120.400 0.005 0.000 2.374 63 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 63 K C 0.848 177.452 176.600 0.008 0.000 1.023 63 K CA 0.406 56.697 56.287 0.006 0.000 1.103 63 K CB 0.969 33.472 32.500 0.005 0.000 0.848 63 K HN 0.170 nan 8.250 nan 0.000 0.528 64 G N 1.717 110.521 108.800 0.007 0.000 2.143 64 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 64 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 64 G C -0.223 174.681 174.900 0.006 0.000 0.991 64 G CA 0.132 45.237 45.100 0.008 0.000 0.689 64 G HN 0.343 nan 8.290 nan 0.000 0.522 65 Q N -0.942 118.859 119.800 0.002 0.000 2.241 65 Q HA 0.724 5.064 4.340 -0.000 0.000 0.262 65 Q C 0.493 176.489 176.000 -0.007 0.000 1.014 65 Q CA -1.003 54.799 55.803 -0.002 0.000 0.885 65 Q CB 1.510 30.247 28.738 -0.002 0.000 1.311 65 Q HN 0.307 nan 8.270 nan 0.000 0.461 66 L N 1.809 123.023 121.223 -0.015 0.000 2.367 66 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 66 L C 0.303 177.166 176.870 -0.012 0.000 1.129 66 L CA -0.696 54.132 54.840 -0.020 0.000 0.839 66 L CB 0.394 42.429 42.059 -0.040 0.000 1.133 66 L HN 0.438 nan 8.230 nan 0.000 0.453 67 V N 1.761 121.674 119.914 -0.003 0.000 3.185 67 V HA 0.343 4.463 4.120 -0.000 0.000 0.305 67 V C -2.111 173.987 176.094 0.005 0.000 1.090 67 V CA -1.711 60.592 62.300 0.004 0.000 1.107 67 V CB -0.181 31.649 31.823 0.013 0.000 1.061 67 V HN 0.595 nan 8.190 nan 0.000 0.480 68 P HA 0.079 nan 4.420 nan 0.000 0.264 68 P C 0.793 178.109 177.300 0.028 0.000 1.183 68 P CA 0.163 63.269 63.100 0.011 0.000 0.763 68 P CB 0.465 32.171 31.700 0.010 0.000 0.807 69 L N 2.575 123.814 121.223 0.027 0.000 2.012 69 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 69 L C 2.106 179.027 176.870 0.086 0.000 1.073 69 L CA 1.878 56.755 54.840 0.061 0.000 0.748 69 L CB -0.269 41.814 42.059 0.040 0.000 0.891 69 L HN 0.309 nan 8.230 nan 0.000 0.431 70 E N -0.426 119.803 120.200 0.049 0.000 2.110 70 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 70 E C 1.943 178.561 176.600 0.029 0.000 0.988 70 E CA 2.014 58.436 56.400 0.037 0.000 0.804 70 E CB -0.233 29.479 29.700 0.019 0.000 0.745 70 E HN 0.493 nan 8.360 nan 0.000 0.458 71 T N -0.354 114.217 114.554 0.028 0.000 2.708 71 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 71 T C 1.843 176.558 174.700 0.025 0.000 1.037 71 T CA 1.341 63.453 62.100 0.019 0.000 1.146 71 T CB -0.436 68.442 68.868 0.017 0.000 0.865 71 T HN 0.116 nan 8.240 nan 0.000 0.435 72 V N 1.138 121.086 119.914 0.057 0.000 2.407 72 V HA 0.009 4.129 4.120 -0.000 0.000 0.245 72 V C 2.238 178.357 176.094 0.042 0.000 1.041 72 V CA 1.129 63.475 62.300 0.077 0.000 1.040 72 V CB -0.356 31.553 31.823 0.143 0.000 0.671 72 V HN 0.357 nan 8.190 nan 0.000 0.455 73 L N 0.707 121.971 121.223 0.067 0.000 2.017 73 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 73 L C 2.188 178.995 176.870 -0.104 0.000 1.073 73 L CA 2.501 57.302 54.840 -0.066 0.000 0.745 73 L CB -1.104 40.979 42.059 0.041 0.000 0.894 73 L HN 0.358 nan 8.230 nan 0.000 0.432 74 D N -0.823 119.545 120.400 -0.053 0.000 2.123 74 D HA -0.262 4.378 4.640 -0.000 0.000 0.196 74 D C 2.234 178.492 176.300 -0.070 0.000 0.992 74 D CA 1.711 55.673 54.000 -0.064 0.000 0.833 74 D CB -0.174 40.603 40.800 -0.038 0.000 0.954 74 D HN 0.414 nan 8.370 nan 0.000 0.455 75 M N -0.036 119.532 119.600 -0.053 0.000 2.080 75 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 75 M C 2.036 178.291 176.300 -0.074 0.000 1.068 75 M CA 1.062 56.333 55.300 -0.049 0.000 1.109 75 M CB -0.000 32.583 32.600 -0.027 0.000 1.342 75 M HN 0.028 nan 8.290 nan 0.000 0.405 76 L N 0.335 121.494 121.223 -0.107 0.000 1.994 76 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 76 L C 2.425 179.192 176.870 -0.172 0.000 1.071 76 L CA 1.984 56.737 54.840 -0.145 0.000 0.745 76 L CB -0.859 41.056 42.059 -0.241 0.000 0.892 76 L HN 0.278 nan 8.230 nan 0.000 0.431 77 R N -0.724 119.655 120.500 -0.201 0.000 2.096 77 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 77 R C 1.934 178.138 176.300 -0.161 0.000 1.127 77 R CA 1.693 57.657 56.100 -0.227 0.000 0.968 77 R CB -0.279 29.884 30.300 -0.229 0.000 0.861 77 R HN 0.439 nan 8.270 nan 0.000 0.440 78 D N 0.215 120.548 120.400 -0.112 0.000 2.123 78 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 78 D C 1.686 177.950 176.300 -0.059 0.000 0.992 78 D CA 1.632 55.588 54.000 -0.074 0.000 0.833 78 D CB -0.269 40.499 40.800 -0.053 0.000 0.954 78 D HN 0.388 nan 8.370 nan 0.000 0.455 79 A N 0.401 123.184 122.820 -0.062 0.000 1.933 79 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 79 A C 2.277 179.851 177.584 -0.017 0.000 1.175 79 A CA 1.276 53.296 52.037 -0.028 0.000 0.628 79 A CB -0.488 18.496 19.000 -0.026 0.000 0.814 79 A HN 0.160 nan 8.150 nan 0.000 0.444 80 M N -0.834 118.687 119.600 -0.132 0.000 2.132 80 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 80 M C 2.096 178.353 176.300 -0.071 0.000 1.065 80 M CA 1.341 56.480 55.300 -0.269 0.000 1.122 80 M CB -0.452 31.800 32.600 -0.581 0.000 1.365 80 M HN 0.237 nan 8.290 nan 0.000 0.411 81 V N 0.523 120.389 119.914 -0.080 0.000 2.392 81 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 81 V C 2.581 178.687 176.094 0.019 0.000 1.059 81 V CA 1.978 64.259 62.300 -0.032 0.000 1.051 81 V CB -1.152 30.640 31.823 -0.053 0.000 0.658 81 V HN 0.530 nan 8.190 nan 0.000 0.455 82 A N -0.756 122.079 122.820 0.025 0.000 2.015 82 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 82 A C 2.176 179.802 177.584 0.070 0.000 1.163 82 A CA 1.627 53.686 52.037 0.038 0.000 0.646 82 A CB -0.219 18.797 19.000 0.028 0.000 0.806 82 A HN 0.555 nan 8.150 nan 0.000 0.448 83 K N -1.315 119.166 120.400 0.135 0.000 2.374 83 K HA 0.247 4.567 4.320 -0.000 0.000 0.202 83 K C 1.309 178.000 176.600 0.151 0.000 1.040 83 K CA 0.182 56.552 56.287 0.139 0.000 1.085 83 K CB 0.617 33.215 32.500 0.163 0.000 0.873 83 K HN 0.177 nan 8.250 nan 0.000 0.539 84 V N 1.634 121.683 119.914 0.224 0.000 2.427 84 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 84 V C 1.201 177.340 176.094 0.075 0.000 1.051 84 V CA 1.909 64.344 62.300 0.225 0.000 1.048 84 V CB -0.234 31.719 31.823 0.216 0.000 0.666 84 V HN 0.336 nan 8.190 nan 0.000 0.456 85 N N 0.400 119.129 118.700 0.048 0.000 2.272 85 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 85 N C 1.592 177.100 175.510 -0.003 0.000 1.014 85 N CA 1.959 55.020 53.050 0.019 0.000 0.870 85 N CB -0.219 38.277 38.487 0.016 0.000 0.975 85 N HN 0.774 nan 8.380 nan 0.000 0.433 86 T N -5.338 109.208 114.554 -0.014 0.000 3.003 86 T HA 0.221 4.571 4.350 -0.000 0.000 0.261 86 T C 0.691 175.340 174.700 -0.085 0.000 1.003 86 T CA -0.497 61.581 62.100 -0.036 0.000 0.917 86 T CB 0.041 68.896 68.868 -0.022 0.000 1.084 86 T HN -0.035 nan 8.240 nan 0.000 0.522 87 S N 0.939 116.552 115.700 -0.145 0.000 2.564 87 S HA 0.280 4.750 4.470 -0.000 0.000 0.278 87 S C 0.995 175.412 174.600 -0.305 0.000 1.333 87 S CA -0.558 57.456 58.200 -0.310 0.000 1.048 87 S CB 0.803 63.617 63.200 -0.643 0.000 0.900 87 S HN 0.401 nan 8.310 nan 0.000 0.505 88 K N 2.440 122.643 120.400 -0.328 0.000 2.418 88 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 88 K C 0.824 177.024 176.600 -0.666 0.000 1.035 88 K CA 0.449 56.545 56.287 -0.318 0.000 1.003 88 K CB 0.093 32.520 32.500 -0.121 0.000 0.793 88 K HN 0.802 nan 8.250 nan 0.000 0.494 89 G N 0.262 108.487 108.800 -0.958 0.000 2.352 89 G HA2 0.194 4.154 3.960 -0.000 0.000 0.305 89 G HA3 0.194 4.154 3.960 -0.000 0.000 0.305 89 G C -1.833 172.434 174.900 -1.055 0.000 1.537 89 G CA -1.080 43.292 45.100 -1.214 0.000 0.959 89 G HN -0.004 nan 8.290 nan 0.000 0.668 90 F N -0.161 119.648 119.950 -0.235 0.000 2.508 90 F HA 0.704 5.231 4.527 -0.000 0.000 0.325 90 F C 0.487 176.425 175.800 0.230 0.000 1.090 90 F CA -0.836 57.194 58.000 0.050 0.000 0.945 90 F CB 2.272 41.318 39.000 0.076 0.000 1.156 90 F HN 0.265 nan 8.300 nan 0.000 0.463 91 L N 5.183 126.688 121.223 0.469 0.000 2.276 91 L HA 0.452 4.792 4.340 -0.000 0.000 0.286 91 L C -0.836 176.257 176.870 0.371 0.000 1.024 91 L CA -0.609 54.473 54.840 0.402 0.000 0.826 91 L CB 0.941 43.228 42.059 0.380 0.000 1.211 91 L HN 0.401 nan 8.230 nan 0.000 0.422 92 I N 2.648 123.408 120.570 0.318 0.000 2.306 92 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 92 I C -0.208 176.018 176.117 0.183 0.000 1.036 92 I CA -0.130 61.309 61.300 0.230 0.000 1.221 92 I CB 1.160 39.284 38.000 0.206 0.000 1.385 92 I HN 0.526 nan 8.210 nan 0.000 0.472 93 D N 5.415 125.918 120.400 0.170 0.000 2.373 93 D HA 0.450 5.090 4.640 -0.000 0.000 0.227 93 D C 1.042 177.401 176.300 0.098 0.000 1.091 93 D CA 0.071 54.175 54.000 0.173 0.000 0.840 93 D CB 1.307 42.306 40.800 0.332 0.000 1.060 93 D HN 0.845 nan 8.370 nan 0.000 0.502 94 G N 3.336 112.171 108.800 0.058 0.000 2.143 94 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 94 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 94 G C -0.244 174.660 174.900 0.007 0.000 0.981 94 G CA 0.436 45.552 45.100 0.026 0.000 0.665 94 G HN 0.580 nan 8.290 nan 0.000 0.528 95 Y N 1.177 121.371 120.300 -0.176 0.000 2.421 95 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 95 Y C -2.534 172.980 175.900 -0.644 0.000 0.996 95 Y CA -2.312 55.616 58.100 -0.287 0.000 1.046 95 Y CB 2.784 41.127 38.460 -0.196 0.000 1.226 95 Y HN 0.064 nan 8.280 nan 0.000 0.445 96 P HA 0.297 nan 4.420 nan 0.000 0.288 96 P C -0.543 176.431 177.300 -0.544 0.000 1.267 96 P CA -0.439 62.085 63.100 -0.959 0.000 0.815 96 P CB 1.643 32.925 31.700 -0.697 0.000 0.989 97 R N 0.909 121.101 120.500 -0.513 0.000 2.334 97 R HA 0.165 4.505 4.340 -0.000 0.000 0.216 97 R C 0.755 176.904 176.300 -0.253 0.000 0.905 97 R CA 0.367 56.298 56.100 -0.281 0.000 1.064 97 R CB 0.160 30.337 30.300 -0.204 0.000 1.046 97 R HN 0.695 nan 8.270 nan 0.000 0.508 98 E N -2.432 117.586 120.200 -0.303 0.000 2.423 98 E HA 0.166 4.516 4.350 -0.000 0.000 0.280 98 E C 0.105 176.519 176.600 -0.310 0.000 1.030 98 E CA -0.681 55.563 56.400 -0.259 0.000 0.812 98 E CB 0.894 30.470 29.700 -0.207 0.000 1.313 98 E HN -0.296 nan 8.360 nan 0.000 0.456 99 V N 1.220 120.916 119.914 -0.363 0.000 2.287 99 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 99 V C 2.598 178.428 176.094 -0.440 0.000 1.053 99 V CA 2.637 64.574 62.300 -0.605 0.000 1.027 99 V CB -1.154 30.216 31.823 -0.754 0.000 0.646 99 V HN 0.783 nan 8.190 nan 0.000 0.447 100 Q N -0.086 119.553 119.800 -0.269 0.000 2.170 100 Q HA -0.289 4.051 4.340 -0.000 0.000 0.203 100 Q C 2.084 178.035 176.000 -0.081 0.000 0.976 100 Q CA 1.899 57.615 55.803 -0.145 0.000 0.858 100 Q CB -0.508 28.173 28.738 -0.095 0.000 0.907 100 Q HN 0.656 nan 8.270 nan 0.000 0.433 101 Q N 0.678 120.389 119.800 -0.147 0.000 2.135 101 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 101 Q C 2.232 178.258 176.000 0.044 0.000 0.981 101 Q CA 1.430 57.150 55.803 -0.140 0.000 0.856 101 Q CB -0.258 28.134 28.738 -0.577 0.000 0.902 101 Q HN 0.655 nan 8.270 nan 0.000 0.425 102 G N 0.931 109.720 108.800 -0.017 0.000 2.404 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 102 G C 1.085 176.216 174.900 0.385 0.000 1.174 102 G CA 0.649 45.902 45.100 0.255 0.000 0.780 102 G HN 0.321 nan 8.290 nan 0.000 0.537 103 E N 0.108 120.432 120.200 0.207 0.000 2.058 103 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 103 E C 2.378 179.118 176.600 0.232 0.000 0.997 103 E CA 1.281 57.814 56.400 0.223 0.000 0.801 103 E CB -0.084 29.684 29.700 0.114 0.000 0.746 103 E HN 0.400 nan 8.360 nan 0.000 0.450 104 E N 0.540 120.863 120.200 0.205 0.000 2.150 104 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 104 E C 1.623 178.362 176.600 0.232 0.000 0.985 104 E CA 0.691 57.199 56.400 0.180 0.000 0.814 104 E CB -0.293 29.493 29.700 0.143 0.000 0.752 104 E HN 0.259 nan 8.360 nan 0.000 0.466 105 F N 1.361 121.430 119.950 0.198 0.000 2.095 105 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 105 F C 1.947 177.849 175.800 0.170 0.000 1.104 105 F CA 1.894 60.004 58.000 0.183 0.000 1.232 105 F CB 0.040 39.232 39.000 0.321 0.000 0.987 105 F HN 0.053 nan 8.300 nan 0.000 0.475 106 E N -0.060 120.486 120.200 0.577 0.000 2.110 106 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 106 E C 2.236 178.939 176.600 0.172 0.000 0.988 106 E CA 0.917 57.549 56.400 0.386 0.000 0.804 106 E CB -0.173 29.756 29.700 0.382 0.000 0.745 106 E HN 0.423 nan 8.360 nan 0.000 0.458 107 R N 0.618 121.203 120.500 0.142 0.000 2.092 107 R HA -0.028 4.311 4.340 -0.000 0.000 0.231 107 R C 2.015 178.321 176.300 0.010 0.000 1.119 107 R CA 0.948 57.091 56.100 0.071 0.000 0.970 107 R CB -0.187 30.154 30.300 0.068 0.000 0.864 107 R HN 0.180 nan 8.270 nan 0.000 0.440 108 R N -0.597 119.883 120.500 -0.035 0.000 2.308 108 R HA 0.303 4.643 4.340 -0.000 0.000 0.202 108 R C 1.613 177.794 176.300 -0.200 0.000 0.898 108 R CA 0.337 56.375 56.100 -0.103 0.000 1.046 108 R CB 0.566 30.801 30.300 -0.109 0.000 1.026 108 R HN 0.213 nan 8.270 nan 0.000 0.512 109 I N -1.268 119.132 120.570 -0.284 0.000 3.882 109 I HA 0.321 4.490 4.170 -0.000 0.000 0.252 109 I C 0.748 176.764 176.117 -0.169 0.000 1.087 109 I CA 0.060 61.131 61.300 -0.381 0.000 1.764 109 I CB 0.863 38.317 38.000 -0.910 0.000 1.620 109 I HN 0.094 nan 8.210 nan 0.000 0.437 110 G N 0.831 109.601 108.800 -0.050 0.000 2.356 110 G HA2 0.342 4.302 3.960 -0.000 0.000 0.294 110 G HA3 0.342 4.302 3.960 -0.000 0.000 0.294 110 G C -1.901 173.145 174.900 0.243 0.000 1.423 110 G CA -0.694 44.463 45.100 0.094 0.000 0.806 110 G HN 0.276 nan 8.290 nan 0.000 0.527 111 Q N 0.226 120.118 119.800 0.152 0.000 2.259 111 Q HA 0.626 4.966 4.340 -0.000 0.000 0.246 111 Q C -2.314 173.668 176.000 -0.029 0.000 0.920 111 Q CA -1.685 54.192 55.803 0.124 0.000 0.895 111 Q CB 1.805 30.604 28.738 0.102 0.000 1.220 111 Q HN 0.360 nan 8.270 nan 0.000 0.439 112 P HA -0.002 nan 4.420 nan 0.000 0.271 112 P C -0.300 176.844 177.300 -0.261 0.000 1.218 112 P CA -0.163 62.614 63.100 -0.537 0.000 0.780 112 P CB 1.183 32.106 31.700 -1.294 0.000 0.901 113 T N 1.156 115.599 114.554 -0.185 0.000 3.009 113 T HA 0.125 4.475 4.350 -0.000 0.000 0.258 113 T C 0.613 175.250 174.700 -0.106 0.000 1.063 113 T CA 0.860 62.904 62.100 -0.092 0.000 1.139 113 T CB -0.127 68.725 68.868 -0.026 0.000 0.890 113 T HN 0.236 nan 8.240 nan 0.000 0.471 114 L N 0.074 121.204 121.223 -0.155 0.000 2.466 114 L HA 0.609 4.949 4.340 -0.000 0.000 0.258 114 L C -1.949 174.821 176.870 -0.166 0.000 0.973 114 L CA -0.780 53.984 54.840 -0.125 0.000 0.826 114 L CB 2.444 44.459 42.059 -0.073 0.000 1.372 114 L HN 0.045 nan 8.230 nan 0.000 0.409 115 L N 4.025 125.182 121.223 -0.110 0.000 2.342 115 L HA 0.562 4.902 4.340 -0.000 0.000 0.276 115 L C -1.418 175.461 176.870 0.014 0.000 0.997 115 L CA -0.768 54.046 54.840 -0.043 0.000 0.838 115 L CB 1.446 43.478 42.059 -0.045 0.000 1.224 115 L HN 0.603 nan 8.230 nan 0.000 0.416 116 L N 6.012 127.269 121.223 0.056 0.000 2.261 116 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 116 L C -1.146 175.830 176.870 0.176 0.000 1.059 116 L CA 0.043 54.929 54.840 0.076 0.000 0.816 116 L CB 0.681 42.783 42.059 0.071 0.000 1.191 116 L HN 0.489 nan 8.230 nan 0.000 0.431 117 Y N 5.963 126.276 120.300 0.021 0.000 2.434 117 Y HA 0.430 4.980 4.550 -0.000 0.000 0.341 117 Y C -0.798 175.137 175.900 0.059 0.000 0.965 117 Y CA -1.457 56.676 58.100 0.054 0.000 1.205 117 Y CB 0.914 39.407 38.460 0.056 0.000 1.121 117 Y HN 0.307 nan 8.280 nan 0.000 0.507 118 V N 6.985 127.024 119.914 0.207 0.000 2.322 118 V HA 0.098 4.218 4.120 -0.000 0.000 0.258 118 V C -0.270 175.793 176.094 -0.052 0.000 1.074 118 V CA -0.468 61.854 62.300 0.037 0.000 0.909 118 V CB 0.466 32.326 31.823 0.062 0.000 1.090 118 V HN 0.643 nan 8.190 nan 0.000 0.486 119 D N 4.587 124.837 120.400 -0.251 0.000 2.428 119 D HA 0.591 5.231 4.640 -0.000 0.000 0.221 119 D C 0.042 176.281 176.300 -0.102 0.000 1.123 119 D CA 0.088 53.922 54.000 -0.278 0.000 0.869 119 D CB 1.277 41.722 40.800 -0.591 0.000 1.032 119 D HN 0.642 nan 8.370 nan 0.000 0.506 120 A N 2.529 125.329 122.820 -0.033 0.000 2.354 120 A HA 0.812 5.132 4.320 -0.000 0.000 0.321 120 A C 0.509 178.118 177.584 0.042 0.000 1.125 120 A CA -0.495 51.538 52.037 -0.008 0.000 0.799 120 A CB 1.359 20.346 19.000 -0.022 0.000 1.293 120 A HN 0.535 nan 8.150 nan 0.000 0.452 121 G N 0.047 108.875 108.800 0.046 0.000 2.507 121 G HA2 0.497 4.457 3.960 -0.000 0.000 0.271 121 G HA3 0.497 4.457 3.960 -0.000 0.000 0.271 121 G C -1.385 173.571 174.900 0.093 0.000 1.189 121 G CA -1.158 43.991 45.100 0.082 0.000 0.859 121 G HN 0.443 nan 8.290 nan 0.000 0.542 122 P HA -0.117 nan 4.420 nan 0.000 0.217 122 P C 1.695 179.041 177.300 0.076 0.000 1.150 122 P CA 1.647 64.833 63.100 0.143 0.000 0.832 122 P CB 0.086 31.899 31.700 0.187 0.000 0.787 123 E N -0.646 119.587 120.200 0.054 0.000 2.106 123 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 123 E C 1.956 178.571 176.600 0.026 0.000 0.984 123 E CA 1.848 58.269 56.400 0.035 0.000 0.806 123 E CB -2.424 27.292 29.700 0.026 0.000 0.750 123 E HN 0.299 nan 8.360 nan 0.000 0.458 124 T N 0.766 115.335 114.554 0.024 0.000 2.708 124 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 124 T C 2.036 176.740 174.700 0.007 0.000 1.037 124 T CA 1.937 64.044 62.100 0.013 0.000 1.146 124 T CB -0.404 68.471 68.868 0.011 0.000 0.865 124 T HN 0.287 nan 8.240 nan 0.000 0.435 125 M N 0.812 120.416 119.600 0.007 0.000 2.086 125 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 125 M C 2.667 178.965 176.300 -0.003 0.000 1.067 125 M CA 1.463 56.757 55.300 -0.011 0.000 1.116 125 M CB -0.890 31.693 32.600 -0.029 0.000 1.348 125 M HN 0.202 nan 8.290 nan 0.000 0.407 126 T N 0.160 114.722 114.554 0.013 0.000 2.699 126 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 126 T C 1.999 176.704 174.700 0.009 0.000 1.036 126 T CA 1.772 63.881 62.100 0.015 0.000 1.147 126 T CB -0.374 68.510 68.868 0.027 0.000 0.862 126 T HN 0.398 nan 8.240 nan 0.000 0.446 127 Q N 0.454 120.259 119.800 0.009 0.000 2.084 127 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 127 Q C 2.638 178.640 176.000 0.002 0.000 0.978 127 Q CA 1.140 56.947 55.803 0.006 0.000 0.844 127 Q CB -0.346 28.396 28.738 0.006 0.000 0.898 127 Q HN 0.652 nan 8.270 nan 0.000 0.426 128 R N 0.043 120.542 120.500 -0.001 0.000 2.081 128 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 128 R C 2.486 178.783 176.300 -0.005 0.000 1.131 128 R CA 1.440 57.537 56.100 -0.005 0.000 0.960 128 R CB -0.420 29.875 30.300 -0.009 0.000 0.856 128 R HN 0.330 nan 8.270 nan 0.000 0.436 129 L N 0.411 121.630 121.223 -0.005 0.000 2.109 129 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 129 L C 2.292 179.161 176.870 -0.001 0.000 1.086 129 L CA 0.932 55.769 54.840 -0.005 0.000 0.760 129 L CB -0.346 41.709 42.059 -0.007 0.000 0.910 129 L HN 0.192 nan 8.230 nan 0.000 0.437 130 L N -0.478 120.746 121.223 0.002 0.000 2.056 130 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 130 L C 2.981 179.852 176.870 0.002 0.000 1.078 130 L CA 1.113 55.955 54.840 0.003 0.000 0.749 130 L CB -0.567 41.495 42.059 0.005 0.000 0.901 130 L HN 0.117 nan 8.230 nan 0.000 0.433 131 K N 0.358 120.759 120.400 0.001 0.000 2.009 131 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 131 K C 2.235 178.835 176.600 0.000 0.000 1.049 131 K CA 1.845 58.132 56.287 0.000 0.000 0.929 131 K CB -0.390 32.110 32.500 -0.000 0.000 0.714 131 K HN 0.328 nan 8.250 nan 0.000 0.440 132 R N -0.720 119.779 120.500 -0.001 0.000 2.105 132 R HA -0.074 4.266 4.340 -0.000 0.000 0.239 132 R C 2.500 178.800 176.300 0.001 0.000 1.135 132 R CA 1.802 57.902 56.100 -0.000 0.000 0.967 132 R CB -0.955 29.345 30.300 -0.001 0.000 0.861 132 R HN 0.515 nan 8.270 nan 0.000 0.442 133 G N -0.311 108.490 108.800 0.001 0.000 2.462 133 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 133 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 133 G C 1.298 176.199 174.900 0.002 0.000 1.121 133 G CA 0.851 45.952 45.100 0.002 0.000 0.758 133 G HN 0.342 nan 8.290 nan 0.000 0.559 134 E N -0.048 120.153 120.200 0.002 0.000 2.072 134 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 134 E C 1.767 178.368 176.600 0.002 0.000 0.985 134 E CA 1.200 57.601 56.400 0.002 0.000 0.801 134 E CB -0.451 29.250 29.700 0.002 0.000 0.750 134 E HN 0.647 nan 8.360 nan 0.000 0.452 135 T N -0.686 113.869 114.554 0.001 0.000 3.254 135 T HA 0.659 5.008 4.350 -0.000 0.000 0.385 135 T C -0.345 174.356 174.700 0.002 0.000 1.528 135 T CA -0.441 61.660 62.100 0.001 0.000 1.212 135 T CB 0.778 69.647 68.868 0.001 0.000 1.145 135 T HN -0.009 nan 8.240 nan 0.000 0.631 136 S N 0.493 116.194 115.700 0.002 0.000 2.625 136 S HA 0.952 5.422 4.470 -0.000 0.000 0.271 136 S C 0.381 174.983 174.600 0.003 0.000 1.161 136 S CA 0.159 58.361 58.200 0.003 0.000 0.820 136 S CB 1.681 64.883 63.200 0.003 0.000 1.137 136 S HN 1.376 nan 8.310 nan 0.000 0.470 137 G N 1.539 110.341 108.800 0.004 0.000 2.545 137 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.211 137 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.211 137 G C -1.067 173.836 174.900 0.005 0.000 1.167 137 G CA -0.811 44.292 45.100 0.005 0.000 1.151 137 G HN 0.754 nan 8.290 nan 0.000 0.581 138 R N -0.419 120.084 120.500 0.005 0.000 2.543 138 R HA 0.399 4.738 4.340 -0.000 0.000 0.277 138 R C 1.159 177.462 176.300 0.004 0.000 1.074 138 R CA 0.292 56.395 56.100 0.005 0.000 1.076 138 R CB 1.434 31.737 30.300 0.005 0.000 0.993 138 R HN 0.433 nan 8.270 nan 0.000 0.459 139 V N 2.665 122.582 119.914 0.005 0.000 3.623 139 V HA -0.078 4.041 4.120 -0.000 0.000 0.271 139 V C 0.500 176.596 176.094 0.004 0.000 1.248 139 V CA 1.491 63.794 62.300 0.004 0.000 1.156 139 V CB -0.291 31.535 31.823 0.004 0.000 0.870 139 V HN 0.822 nan 8.190 nan 0.000 0.453 140 D N -2.283 118.119 120.400 0.004 0.000 2.431 140 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 140 D C 0.662 176.963 176.300 0.003 0.000 1.130 140 D CA -0.048 53.954 54.000 0.004 0.000 0.834 140 D CB -0.024 40.778 40.800 0.003 0.000 0.985 140 D HN 0.296 nan 8.370 nan 0.000 0.504 141 D N 1.084 121.486 120.400 0.003 0.000 2.336 141 D HA 0.012 4.652 4.640 -0.000 0.000 0.228 141 D C 0.378 176.680 176.300 0.004 0.000 1.120 141 D CA -0.088 53.914 54.000 0.002 0.000 0.839 141 D CB -0.052 40.749 40.800 0.002 0.000 0.932 141 D HN 0.436 nan 8.370 nan 0.000 0.509 142 N N 0.299 119.002 118.700 0.005 0.000 2.493 142 N HA 0.031 4.771 4.740 -0.000 0.000 0.275 142 N C 0.825 176.340 175.510 0.009 0.000 1.186 142 N CA -0.243 52.811 53.050 0.007 0.000 0.978 142 N CB 1.714 40.205 38.487 0.006 0.000 1.184 142 N HN -0.239 nan 8.380 nan 0.000 0.487 143 E N 0.838 121.044 120.200 0.010 0.000 2.068 143 E HA -0.273 4.077 4.350 -0.000 0.000 0.207 143 E C 1.317 177.926 176.600 0.015 0.000 1.032 143 E CA 2.400 58.807 56.400 0.012 0.000 0.839 143 E CB -0.071 29.636 29.700 0.012 0.000 0.758 143 E HN 0.709 nan 8.360 nan 0.000 0.457 144 E N -0.562 119.646 120.200 0.014 0.000 2.106 144 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 144 E C 2.045 178.655 176.600 0.017 0.000 0.984 144 E CA 1.561 57.970 56.400 0.015 0.000 0.806 144 E CB -0.161 29.546 29.700 0.012 0.000 0.750 144 E HN 0.161 nan 8.360 nan 0.000 0.458 145 T N 0.451 115.014 114.554 0.014 0.000 2.978 145 T HA 0.060 4.410 4.350 -0.000 0.000 0.262 145 T C 1.869 176.578 174.700 0.015 0.000 1.063 145 T CA 0.429 62.537 62.100 0.013 0.000 1.140 145 T CB -0.122 68.751 68.868 0.009 0.000 0.886 145 T HN 0.066 nan 8.240 nan 0.000 0.470 146 I N 1.083 121.661 120.570 0.014 0.000 2.208 146 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 146 I C 2.523 178.658 176.117 0.030 0.000 1.097 146 I CA 1.379 62.689 61.300 0.016 0.000 1.363 146 I CB -0.278 37.730 38.000 0.014 0.000 1.051 146 I HN 0.182 nan 8.210 nan 0.000 0.413 147 K N 0.881 121.302 120.400 0.035 0.000 2.057 147 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 147 K C 2.132 178.766 176.600 0.057 0.000 1.049 147 K CA 1.419 57.736 56.287 0.051 0.000 0.931 147 K CB -0.147 32.378 32.500 0.042 0.000 0.714 147 K HN 0.305 nan 8.250 nan 0.000 0.440 148 K N 0.569 120.994 120.400 0.040 0.000 2.097 148 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 148 K C 2.180 178.804 176.600 0.040 0.000 1.050 148 K CA 1.064 57.374 56.287 0.038 0.000 0.938 148 K CB -0.044 32.471 32.500 0.025 0.000 0.718 148 K HN 0.074 nan 8.250 nan 0.000 0.442 149 R N 0.744 121.263 120.500 0.031 0.000 2.096 149 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 149 R C 2.268 178.588 176.300 0.034 0.000 1.127 149 R CA 1.065 57.178 56.100 0.022 0.000 0.968 149 R CB -0.309 29.992 30.300 0.002 0.000 0.861 149 R HN 0.129 nan 8.270 nan 0.000 0.440 150 L N 0.492 121.747 121.223 0.053 0.000 2.056 150 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 150 L C 2.191 179.168 176.870 0.179 0.000 1.078 150 L CA 1.411 56.304 54.840 0.088 0.000 0.749 150 L CB -0.346 41.821 42.059 0.180 0.000 0.901 150 L HN 0.231 nan 8.230 nan 0.000 0.433 151 E N -0.475 119.828 120.200 0.172 0.000 2.051 151 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 151 E C 2.086 178.752 176.600 0.109 0.000 0.991 151 E CA 1.822 58.324 56.400 0.171 0.000 0.799 151 E CB -0.179 29.584 29.700 0.105 0.000 0.748 151 E HN 0.434 nan 8.360 nan 0.000 0.449 152 T N 0.536 115.127 114.554 0.063 0.000 2.720 152 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 152 T C 1.584 176.284 174.700 -0.000 0.000 1.037 152 T CA 1.438 63.552 62.100 0.023 0.000 1.144 152 T CB -0.430 68.448 68.868 0.017 0.000 0.864 152 T HN 0.281 nan 8.240 nan 0.000 0.444 153 Y N 0.848 121.072 120.300 -0.127 0.000 2.114 153 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 153 Y C 2.038 177.811 175.900 -0.211 0.000 1.143 153 Y CA 1.037 59.002 58.100 -0.225 0.000 1.135 153 Y CB -0.714 37.529 38.460 -0.361 0.000 0.980 153 Y HN 0.297 nan 8.280 nan 0.000 0.499 154 Y N 0.284 120.523 120.300 -0.102 0.000 2.293 154 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 154 Y C 2.668 178.465 175.900 -0.172 0.000 1.137 154 Y CA 1.659 59.653 58.100 -0.176 0.000 1.202 154 Y CB -0.206 38.256 38.460 0.003 0.000 0.990 154 Y HN 0.090 nan 8.280 nan 0.000 0.537 155 K N -0.053 120.355 120.400 0.013 0.000 2.044 155 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 155 K C 2.123 178.671 176.600 -0.086 0.000 1.049 155 K CA 1.041 57.315 56.287 -0.022 0.000 0.945 155 K CB -0.113 32.386 32.500 -0.001 0.000 0.724 155 K HN 0.220 nan 8.250 nan 0.000 0.440 156 A N -0.292 122.454 122.820 -0.123 0.000 1.942 156 A HA 0.047 4.367 4.320 -0.000 0.000 0.209 156 A C 1.918 179.381 177.584 -0.202 0.000 1.214 156 A CA 1.043 52.995 52.037 -0.142 0.000 0.686 156 A CB -0.167 18.762 19.000 -0.118 0.000 0.871 156 A HN 0.301 nan 8.150 nan 0.000 0.460 157 T N -0.834 113.549 114.554 -0.286 0.000 3.010 157 T HA 0.019 4.369 4.350 -0.000 0.000 0.252 157 T C 1.747 176.205 174.700 -0.403 0.000 1.047 157 T CA 0.993 62.894 62.100 -0.332 0.000 1.140 157 T CB -0.053 68.643 68.868 -0.287 0.000 0.885 157 T HN 0.523 nan 8.240 nan 0.000 0.464 158 E N 1.069 120.934 120.200 -0.558 0.000 2.097 158 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 158 E C -0.854 175.630 176.600 -0.194 0.000 1.000 158 E CA 1.148 57.318 56.400 -0.384 0.000 0.804 158 E CB -0.594 28.948 29.700 -0.262 0.000 0.740 158 E HN 0.341 nan 8.360 nan 0.000 0.454 159 P HA -0.151 nan 4.420 nan 0.000 0.220 159 P C 1.204 178.469 177.300 -0.058 0.000 1.144 159 P CA 0.818 63.864 63.100 -0.089 0.000 0.800 159 P CB 0.068 31.709 31.700 -0.099 0.000 0.772 160 V N -0.412 119.449 119.914 -0.088 0.000 2.515 160 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 160 V C 2.281 178.473 176.094 0.164 0.000 1.058 160 V CA 1.350 63.664 62.300 0.023 0.000 1.064 160 V CB -0.943 30.877 31.823 -0.006 0.000 0.675 160 V HN 0.058 nan 8.190 nan 0.000 0.461 161 I N 0.911 121.477 120.570 -0.006 0.000 2.142 161 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 161 I C 2.751 178.892 176.117 0.040 0.000 1.078 161 I CA 2.049 63.316 61.300 -0.056 0.000 1.343 161 I CB -1.788 36.005 38.000 -0.344 0.000 1.046 161 I HN 0.313 nan 8.210 nan 0.000 0.405 162 A N 0.454 123.289 122.820 0.025 0.000 1.933 162 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 162 A C 2.323 179.941 177.584 0.056 0.000 1.175 162 A CA 1.409 53.469 52.037 0.037 0.000 0.628 162 A CB -1.133 17.883 19.000 0.027 0.000 0.814 162 A HN 0.385 nan 8.150 nan 0.000 0.444 163 F N -0.929 118.962 119.950 -0.099 0.000 2.126 163 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 163 F C 1.925 177.557 175.800 -0.279 0.000 1.096 163 F CA 1.865 59.736 58.000 -0.215 0.000 1.255 163 F CB -0.206 38.617 39.000 -0.294 0.000 0.997 163 F HN 0.326 nan 8.300 nan 0.000 0.479 164 Y N -0.390 119.960 120.300 0.083 0.000 2.510 164 Y HA 0.049 4.599 4.550 0.000 0.000 0.273 164 Y C 2.233 178.109 175.900 -0.040 0.000 1.119 164 Y CA 0.400 58.498 58.100 -0.003 0.000 1.286 164 Y CB -0.304 38.218 38.460 0.103 0.000 1.061 164 Y HN 0.052 nan 8.280 nan 0.000 0.542 165 E N 0.842 121.098 120.200 0.093 0.000 2.085 165 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 165 E C 1.782 178.385 176.600 0.005 0.000 0.994 165 E CA 1.244 57.672 56.400 0.047 0.000 0.801 165 E CB -0.064 29.657 29.700 0.036 0.000 0.743 165 E HN 0.456 nan 8.360 nan 0.000 0.453 166 K N 0.340 120.715 120.400 -0.043 0.000 2.127 166 K HA -0.215 4.104 4.320 -0.000 0.000 0.212 166 K C 1.979 178.543 176.600 -0.059 0.000 1.050 166 K CA 1.552 57.794 56.287 -0.075 0.000 0.929 166 K CB -0.180 32.227 32.500 -0.156 0.000 0.715 166 K HN 0.052 nan 8.250 nan 0.000 0.457 167 R N -0.723 119.747 120.500 -0.049 0.000 2.313 167 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 167 R C 1.089 177.388 176.300 -0.001 0.000 0.958 167 R CA 0.546 56.632 56.100 -0.024 0.000 1.047 167 R CB 0.423 30.726 30.300 0.004 0.000 0.955 167 R HN 0.468 nan 8.270 nan 0.000 0.481 168 G N 1.894 110.696 108.800 0.004 0.000 2.159 168 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 168 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 168 G C 0.701 175.603 174.900 0.002 0.000 0.977 168 G CA 0.464 45.566 45.100 0.003 0.000 0.652 168 G HN 0.518 nan 8.290 nan 0.000 0.531 169 I N -1.573 119.004 120.570 0.010 0.000 3.883 169 I HA 0.506 4.676 4.170 -0.000 0.000 0.326 169 I C 0.626 176.727 176.117 -0.026 0.000 1.283 169 I CA -0.488 60.803 61.300 -0.014 0.000 1.161 169 I CB 0.346 38.328 38.000 -0.029 0.000 1.012 169 I HN -0.056 nan 8.210 nan 0.000 0.421 170 V N 3.799 123.715 119.914 0.003 0.000 2.555 170 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 170 V C 0.133 176.193 176.094 -0.057 0.000 1.044 170 V CA -0.183 62.122 62.300 0.008 0.000 1.026 170 V CB 0.691 32.552 31.823 0.064 0.000 0.981 170 V HN 0.335 nan 8.190 nan 0.000 0.480 171 R N 4.050 124.474 120.500 -0.127 0.000 2.476 171 R HA 0.483 4.823 4.340 -0.000 0.000 0.305 171 R C -0.622 175.536 176.300 -0.236 0.000 0.965 171 R CA -0.746 55.114 56.100 -0.399 0.000 0.867 171 R CB 2.030 31.842 30.300 -0.813 0.000 1.176 171 R HN 0.643 nan 8.270 nan 0.000 0.447 172 K N 2.055 122.387 120.400 -0.114 0.000 2.182 172 K HA 0.481 4.801 4.320 -0.000 0.000 0.262 172 K C -0.524 176.121 176.600 0.075 0.000 0.957 172 K CA -0.699 55.596 56.287 0.012 0.000 0.842 172 K CB 1.580 34.093 32.500 0.022 0.000 1.099 172 K HN 0.436 nan 8.250 nan 0.000 0.438 173 V N 1.251 121.164 119.914 -0.002 0.000 2.588 173 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 173 V C -0.635 175.421 176.094 -0.063 0.000 1.042 173 V CA -1.152 61.163 62.300 0.025 0.000 0.877 173 V CB 1.554 33.420 31.823 0.072 0.000 0.996 173 V HN 0.814 nan 8.190 nan 0.000 0.425 174 N N 3.833 122.509 118.700 -0.041 0.000 2.427 174 N HA 0.277 5.016 4.740 -0.000 0.000 0.269 174 N C 0.781 176.273 175.510 -0.030 0.000 1.235 174 N CA 0.612 53.633 53.050 -0.048 0.000 0.934 174 N CB 1.626 40.096 38.487 -0.027 0.000 1.121 174 N HN 1.053 nan 8.380 nan 0.000 0.480 175 A N 3.789 126.585 122.820 -0.040 0.000 2.307 175 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 175 A C 0.453 178.031 177.584 -0.010 0.000 1.228 175 A CA -0.027 51.999 52.037 -0.019 0.000 0.857 175 A CB -0.046 18.938 19.000 -0.026 0.000 0.897 175 A HN 0.648 nan 8.150 nan 0.000 0.495 176 E N 0.106 120.300 120.200 -0.010 0.000 2.343 176 E HA 0.478 4.828 4.350 -0.000 0.000 0.269 176 E C 0.574 177.174 176.600 0.000 0.000 1.047 176 E CA 0.600 56.998 56.400 -0.004 0.000 0.874 176 E CB 1.092 30.791 29.700 -0.003 0.000 1.033 176 E HN 0.604 nan 8.360 nan 0.000 0.409 177 G N 1.580 110.381 108.800 0.003 0.000 2.483 177 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.521 177 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.521 177 G C -0.164 174.741 174.900 0.008 0.000 1.278 177 G CA -0.354 44.749 45.100 0.005 0.000 0.965 177 G HN 0.724 nan 8.290 nan 0.000 0.504 178 S N -0.934 114.773 115.700 0.011 0.000 2.593 178 S HA 0.469 4.938 4.470 -0.000 0.000 0.269 178 S C 1.682 176.296 174.600 0.023 0.000 1.334 178 S CA 0.283 58.490 58.200 0.013 0.000 1.015 178 S CB 1.572 64.780 63.200 0.013 0.000 0.912 178 S HN 1.696 nan 8.310 nan 0.000 0.541 179 V N 1.367 121.292 119.914 0.018 0.000 2.324 179 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 179 V C 2.060 178.194 176.094 0.068 0.000 1.060 179 V CA 2.410 64.724 62.300 0.024 0.000 1.042 179 V CB -0.977 30.841 31.823 -0.007 0.000 0.650 179 V HN 0.854 nan 8.190 nan 0.000 0.450 180 D N -0.243 120.196 120.400 0.065 0.000 2.234 180 D HA -0.072 4.567 4.640 -0.000 0.000 0.205 180 D C 2.407 178.768 176.300 0.101 0.000 0.962 180 D CA 1.388 55.455 54.000 0.111 0.000 0.855 180 D CB -0.198 40.648 40.800 0.075 0.000 0.951 180 D HN 0.598 nan 8.370 nan 0.000 0.500 181 S N -0.124 115.611 115.700 0.058 0.000 2.368 181 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 181 S C 2.166 176.789 174.600 0.039 0.000 1.029 181 S CA 0.851 59.072 58.200 0.034 0.000 0.988 181 S CB -0.673 62.538 63.200 0.018 0.000 0.838 181 S HN 0.083 nan 8.310 nan 0.000 0.462 182 V N 0.981 120.931 119.914 0.061 0.000 2.307 182 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 182 V C 2.209 178.373 176.094 0.117 0.000 1.045 182 V CA 1.921 64.263 62.300 0.070 0.000 1.024 182 V CB -1.096 30.769 31.823 0.069 0.000 0.651 182 V HN 0.511 nan 8.190 nan 0.000 0.449 183 F N 1.059 121.006 119.950 -0.005 0.000 2.171 183 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 183 F C 2.727 178.527 175.800 0.000 0.000 1.090 183 F CA 1.426 59.428 58.000 0.004 0.000 1.293 183 F CB -0.617 38.386 39.000 0.004 0.000 1.013 183 F HN 0.112 nan 8.300 nan 0.000 0.486 184 S N -0.128 115.537 115.700 -0.059 0.000 2.372 184 S HA -0.307 4.163 4.470 -0.000 0.000 0.227 184 S C 2.023 176.497 174.600 -0.211 0.000 1.044 184 S CA 2.025 60.129 58.200 -0.160 0.000 1.050 184 S CB -0.347 62.811 63.200 -0.069 0.000 0.901 184 S HN 0.653 nan 8.310 nan 0.000 0.447 185 Q N -0.121 119.590 119.800 -0.148 0.000 2.079 185 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 185 Q C 2.338 178.193 176.000 -0.242 0.000 0.974 185 Q CA 1.653 57.343 55.803 -0.188 0.000 0.840 185 Q CB -0.370 28.315 28.738 -0.089 0.000 0.898 185 Q HN 0.469 nan 8.270 nan 0.000 0.430 186 V N 0.586 120.423 119.914 -0.128 0.000 2.324 186 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 186 V C 2.349 178.309 176.094 -0.223 0.000 1.060 186 V CA 1.662 63.915 62.300 -0.079 0.000 1.042 186 V CB -0.642 31.204 31.823 0.038 0.000 0.650 186 V HN 0.530 nan 8.190 nan 0.000 0.450 187 C N -0.482 118.563 119.300 -0.425 0.000 2.425 187 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 187 C C 2.973 177.849 174.990 -0.190 0.000 1.280 187 C CA 1.554 60.383 59.018 -0.316 0.000 1.744 187 C CB -1.290 26.189 27.740 -0.435 0.000 1.989 187 C HN 0.639 nan 8.230 nan 0.000 0.491 188 T N -0.117 114.284 114.554 -0.255 0.000 2.665 188 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 188 T C 1.612 176.194 174.700 -0.198 0.000 1.035 188 T CA 1.680 63.635 62.100 -0.243 0.000 1.151 188 T CB -0.421 68.247 68.868 -0.332 0.000 0.862 188 T HN 0.603 nan 8.240 nan 0.000 0.438 189 H N 0.726 119.740 119.070 -0.094 0.000 2.357 189 H HA 0.135 4.691 4.556 -0.000 0.000 0.301 189 H C 2.395 177.646 175.328 -0.128 0.000 1.082 189 H CA 0.865 56.859 56.048 -0.089 0.000 1.342 189 H CB -0.636 29.080 29.762 -0.076 0.000 1.389 189 H HN 0.291 nan 8.280 nan 0.000 0.511 190 L N 0.458 121.631 121.223 -0.083 0.000 2.093 190 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 190 L C 2.016 178.762 176.870 -0.208 0.000 1.085 190 L CA 0.957 55.625 54.840 -0.286 0.000 0.755 190 L CB -0.222 41.421 42.059 -0.694 0.000 0.904 190 L HN 0.111 nan 8.230 nan 0.000 0.435 191 D N 0.318 120.671 120.400 -0.077 0.000 2.144 191 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 191 D C 2.210 178.508 176.300 -0.003 0.000 0.984 191 D CA 1.414 55.421 54.000 0.013 0.000 0.834 191 D CB 0.044 40.860 40.800 0.027 0.000 0.955 191 D HN 0.285 nan 8.370 nan 0.000 0.465 192 A N 0.782 123.595 122.820 -0.011 0.000 1.930 192 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 192 A C 2.591 180.176 177.584 0.001 0.000 1.175 192 A CA 2.039 54.078 52.037 0.004 0.000 0.627 192 A CB -1.034 17.981 19.000 0.024 0.000 0.815 192 A HN 0.284 nan 8.150 nan 0.000 0.443 193 L N -0.975 120.238 121.223 -0.016 0.000 2.109 193 L HA 0.361 4.701 4.340 -0.000 0.000 0.207 193 L C 1.540 178.408 176.870 -0.004 0.000 1.086 193 L CA 1.422 56.251 54.840 -0.018 0.000 0.760 193 L CB -1.370 40.663 42.059 -0.043 0.000 0.910 193 L HN 0.430 nan 8.230 nan 0.000 0.437 194 L N 0.000 121.219 121.223 -0.007 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.856 54.840 0.027 0.000 0.813 194 L CB 0.000 42.077 42.059 0.030 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502