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 2jh5_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.327 61.300 0.045 0.000 1.566 16 I CB 0.000 38.009 38.000 0.014 0.000 1.214 17 V N 6.205 126.154 119.914 0.057 0.000 2.383 17 V HA 0.458 4.578 4.120 0.001 0.000 0.275 17 V C 0.804 176.932 176.094 0.057 0.000 1.036 17 V CA -0.232 62.099 62.300 0.053 0.000 0.889 17 V CB 1.102 32.957 31.823 0.053 0.000 0.985 17 V HN 0.849 nan 8.190 nan 0.000 0.459 18 E N 1.855 122.082 120.200 0.045 0.000 2.694 18 E HA -0.163 4.188 4.350 0.001 0.000 0.272 18 E C 0.553 177.182 176.600 0.047 0.000 1.040 18 E CA 0.974 57.400 56.400 0.044 0.000 0.809 18 E CB -1.208 28.524 29.700 0.052 0.000 1.389 18 E HN 0.976 nan 8.360 nan 0.000 0.413 19 G N -0.097 108.725 108.800 0.037 0.000 2.702 19 G HA2 0.710 4.670 3.960 0.001 0.000 0.254 19 G HA3 0.710 4.670 3.960 0.001 0.000 0.254 19 G C 0.066 174.973 174.900 0.013 0.000 1.380 19 G CA 0.389 45.506 45.100 0.028 0.000 1.042 19 G HN 0.321 nan 8.290 nan 0.000 0.557 20 S N -1.504 114.196 115.700 -0.001 0.000 2.732 20 S HA 0.494 4.965 4.470 0.001 0.000 0.293 20 S C -1.586 173.001 174.600 -0.021 0.000 1.159 20 S CA -0.839 57.359 58.200 -0.004 0.000 0.847 20 S CB 1.795 64.998 63.200 0.005 0.000 1.169 20 S HN 0.325 nan 8.310 nan 0.000 0.501 21 D N 1.835 122.229 120.400 -0.011 0.000 2.434 21 D HA 0.495 5.135 4.640 0.001 0.000 0.252 21 D C 0.530 176.828 176.300 -0.002 0.000 1.185 21 D CA 0.507 54.500 54.000 -0.012 0.000 0.886 21 D CB 0.711 41.528 40.800 0.028 0.000 1.148 21 D HN 0.848 nan 8.370 nan 0.000 0.483 22 A N 3.412 126.212 122.820 -0.033 0.000 2.483 22 A HA 0.092 4.412 4.320 0.001 0.000 0.238 22 A C 0.623 178.258 177.584 0.086 0.000 1.070 22 A CA -0.097 51.926 52.037 -0.022 0.000 0.770 22 A CB 0.231 19.174 19.000 -0.096 0.000 1.008 22 A HN 0.561 nan 8.150 nan 0.000 0.497 23 E N 0.740 120.946 120.200 0.010 0.000 2.349 23 E HA 0.261 4.611 4.350 0.001 0.000 0.262 23 E C -0.151 176.422 176.600 -0.045 0.000 1.088 23 E CA -0.750 55.646 56.400 -0.006 0.000 0.899 23 E CB 0.558 30.233 29.700 -0.042 0.000 1.044 23 E HN 0.493 nan 8.360 nan 0.000 0.420 24 I N 1.947 122.439 120.570 -0.131 0.000 2.741 24 I HA -0.075 4.096 4.170 0.001 0.000 0.288 24 I C 1.527 177.593 176.117 -0.085 0.000 1.192 24 I CA 1.132 62.337 61.300 -0.158 0.000 1.426 24 I CB -0.765 37.152 38.000 -0.139 0.000 1.367 24 I HN 0.930 nan 8.210 nan 0.000 0.563 25 G N 5.547 114.318 108.800 -0.049 0.000 2.166 25 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 25 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 25 G C 0.985 175.719 174.900 -0.278 0.000 0.986 25 G CA 0.645 45.655 45.100 -0.149 0.000 0.683 25 G HN 0.646 nan 8.290 nan 0.000 0.527 26 M N -0.037 119.407 119.600 -0.260 0.000 2.476 26 M HA 0.259 4.739 4.480 0.001 0.000 0.262 26 M C 1.294 177.240 176.300 -0.591 0.000 1.079 26 M CA 1.763 56.860 55.300 -0.339 0.000 1.104 26 M CB 0.273 32.738 32.600 -0.225 0.000 1.409 26 M HN 0.353 nan 8.290 nan 0.000 0.467 27 S N 0.264 115.559 115.700 -0.675 0.000 2.605 27 S HA 0.313 4.784 4.470 0.001 0.000 0.142 27 S C -2.240 171.728 174.600 -1.054 0.000 1.452 27 S CA -0.979 56.593 58.200 -1.046 0.000 1.240 27 S CB 0.573 63.432 63.200 -0.568 0.000 1.538 27 S HN 0.197 nan 8.310 nan 0.000 0.394 28 P HA 0.119 nan 4.420 nan 0.000 0.242 28 P C 0.435 177.551 177.300 -0.307 0.000 1.197 28 P CA 0.138 62.916 63.100 -0.537 0.000 0.765 28 P CB -0.507 30.958 31.700 -0.392 0.000 0.936 29 W N -1.449 119.840 121.300 -0.018 0.000 3.220 29 W HA 0.473 5.133 4.660 0.001 0.000 0.328 29 W C 0.451 176.998 176.519 0.047 0.000 1.205 29 W CA -0.698 56.650 57.345 0.006 0.000 1.773 29 W CB -1.192 28.262 29.460 -0.010 0.000 1.086 29 W HN -0.179 nan 8.180 nan 0.000 0.622 30 Q N 2.253 122.088 119.800 0.058 0.000 2.297 30 Q HA 0.349 4.690 4.340 0.001 0.000 0.267 30 Q C -0.786 175.365 176.000 0.251 0.000 1.006 30 Q CA 0.152 56.045 55.803 0.150 0.000 0.896 30 Q CB 1.015 29.732 28.738 -0.035 0.000 1.186 30 Q HN 0.112 nan 8.270 nan 0.000 0.392 31 V N 5.752 125.847 119.914 0.301 0.000 2.604 31 V HA 0.418 4.539 4.120 0.001 0.000 0.305 31 V C -0.292 176.013 176.094 0.352 0.000 1.043 31 V CA -0.844 61.628 62.300 0.287 0.000 0.888 31 V CB 1.789 33.749 31.823 0.229 0.000 0.995 31 V HN 0.935 nan 8.190 nan 0.000 0.429 32 M N 4.972 124.721 119.600 0.249 0.000 2.209 32 M HA 0.558 5.038 4.480 0.001 0.000 0.355 32 M C -1.378 175.011 176.300 0.149 0.000 1.171 32 M CA -0.728 54.665 55.300 0.155 0.000 1.069 32 M CB 1.191 33.664 32.600 -0.213 0.000 1.622 32 M HN 0.582 nan 8.290 nan 0.000 0.459 33 L N 6.722 128.051 121.223 0.176 0.000 2.255 33 L HA 0.501 4.841 4.340 0.001 0.000 0.289 33 L C -1.901 175.080 176.870 0.185 0.000 1.046 33 L CA 0.154 55.088 54.840 0.157 0.000 0.816 33 L CB 0.633 42.764 42.059 0.119 0.000 1.197 33 L HN 0.679 nan 8.230 nan 0.000 0.427 34 F N 5.062 125.010 119.950 -0.004 0.000 2.507 34 F HA 0.532 5.060 4.527 0.001 0.000 0.325 34 F C -0.035 175.755 175.800 -0.017 0.000 1.116 34 F CA -0.712 57.274 58.000 -0.024 0.000 0.930 34 F CB 1.020 39.992 39.000 -0.046 0.000 1.146 34 F HN 0.461 nan 8.300 nan 0.000 0.447 35 R N 5.045 125.177 120.500 -0.615 0.000 2.390 35 R HA 0.197 4.537 4.340 0.001 0.000 0.291 35 R C 0.883 176.876 176.300 -0.511 0.000 1.070 35 R CA -0.223 55.622 56.100 -0.425 0.000 1.014 35 R CB 1.146 31.248 30.300 -0.330 0.000 1.007 35 R HN 0.865 nan 8.270 nan 0.000 0.466 36 K N 2.491 122.770 120.400 -0.202 0.000 2.360 36 K HA -0.018 4.303 4.320 0.001 0.000 0.201 36 K C -1.300 175.232 176.600 -0.113 0.000 1.046 36 K CA 0.330 56.562 56.287 -0.092 0.000 0.945 36 K CB -0.745 31.738 32.500 -0.029 0.000 0.750 36 K HN 0.555 nan 8.250 nan 0.000 0.464 37 P HA -0.117 nan 4.420 nan 0.000 0.267 37 P C -0.735 176.460 177.300 -0.176 0.000 1.195 37 P CA 0.588 63.629 63.100 -0.100 0.000 0.773 37 P CB 0.383 32.038 31.700 -0.075 0.000 0.837 38 Q N 1.739 121.447 119.800 -0.152 0.000 2.262 38 Q HA 0.108 4.449 4.340 0.001 0.000 0.272 38 Q C 0.410 176.233 176.000 -0.296 0.000 1.076 38 Q CA 0.612 56.253 55.803 -0.270 0.000 0.905 38 Q CB 0.142 28.927 28.738 0.078 0.000 1.182 38 Q HN 0.509 nan 8.270 nan 0.000 0.390 39 E N 1.618 121.433 120.200 -0.641 0.000 2.388 39 E HA 0.340 4.691 4.350 0.001 0.000 0.280 39 E C -1.510 174.884 176.600 -0.343 0.000 1.019 39 E CA -1.010 55.203 56.400 -0.312 0.000 0.806 39 E CB 0.756 30.352 29.700 -0.173 0.000 1.246 39 E HN 0.329 nan 8.360 nan 0.000 0.443 40 L N 2.557 123.768 121.223 -0.020 0.000 2.416 40 L HA 0.234 4.575 4.340 0.001 0.000 0.272 40 L C -0.396 176.486 176.870 0.020 0.000 1.161 40 L CA 0.108 54.995 54.840 0.079 0.000 0.845 40 L CB 0.446 42.567 42.059 0.103 0.000 1.119 40 L HN 0.850 nan 8.230 nan 0.000 0.464 41 L N 3.529 124.775 121.223 0.038 0.000 2.349 41 L HA 0.274 4.615 4.340 0.001 0.000 0.200 41 L C 0.321 177.242 176.870 0.086 0.000 1.064 41 L CA 0.183 55.045 54.840 0.036 0.000 0.821 41 L CB 0.288 42.351 42.059 0.007 0.000 1.027 41 L HN 0.650 nan 8.230 nan 0.000 0.476 42 c N -1.876 116.795 118.600 0.118 0.000 3.259 42 c HA 0.567 5.138 4.570 0.001 0.000 0.344 42 c C 0.282 174.492 174.090 0.200 0.000 1.401 42 c CA -1.089 55.323 56.329 0.139 0.000 1.219 42 c CB 0.959 43.514 42.510 0.074 0.000 1.521 42 c HN 0.438 nan 8.230 nan 0.000 0.455 43 G N 0.153 109.082 108.800 0.214 0.000 2.547 43 G HA2 0.828 4.789 3.960 0.001 0.000 0.291 43 G HA3 0.828 4.789 3.960 0.001 0.000 0.291 43 G C -0.524 174.496 174.900 0.200 0.000 1.211 43 G CA 0.530 45.785 45.100 0.257 0.000 0.950 43 G HN 1.664 nan 8.290 nan 0.000 0.504 44 A N -0.921 122.031 122.820 0.221 0.000 2.511 44 A HA 0.863 5.184 4.320 0.001 0.000 0.293 44 A C -0.389 177.332 177.584 0.229 0.000 1.098 44 A CA 0.189 52.346 52.037 0.200 0.000 0.643 44 A CB 1.056 20.167 19.000 0.186 0.000 1.302 44 A HN 2.176 nan 8.150 nan 0.000 0.446 45 S N -0.814 115.021 115.700 0.225 0.000 2.556 45 S HA 0.686 5.157 4.470 0.001 0.000 0.271 45 S C -1.452 173.289 174.600 0.235 0.000 1.135 45 S CA -0.543 57.808 58.200 0.253 0.000 0.858 45 S CB 1.400 64.733 63.200 0.222 0.000 1.114 45 S HN 1.960 nan 8.310 nan 0.000 0.468 46 L N 3.187 124.567 121.223 0.261 0.000 2.264 46 L HA 0.598 4.939 4.340 0.001 0.000 0.289 46 L C 0.511 177.484 176.870 0.171 0.000 1.044 46 L CA -0.476 54.498 54.840 0.223 0.000 0.807 46 L CB 0.700 42.889 42.059 0.216 0.000 1.192 46 L HN 0.874 nan 8.230 nan 0.000 0.425 47 I N 1.139 121.813 120.570 0.174 0.000 4.070 47 I HA 0.389 4.560 4.170 0.001 0.000 0.328 47 I C 0.427 176.625 176.117 0.134 0.000 1.298 47 I CA 0.316 61.687 61.300 0.118 0.000 1.173 47 I CB 0.122 38.186 38.000 0.106 0.000 1.051 47 I HN 0.615 nan 8.210 nan 0.000 0.409 48 S N 0.698 116.532 115.700 0.222 0.000 2.724 48 S HA 0.199 4.670 4.470 0.001 0.000 0.278 48 S C -0.001 174.808 174.600 0.349 0.000 1.190 48 S CA 0.052 58.419 58.200 0.277 0.000 0.860 48 S CB 1.061 64.453 63.200 0.319 0.000 1.206 48 S HN 0.278 nan 8.310 nan 0.000 0.507 49 D N 0.084 120.695 120.400 0.351 0.000 2.317 49 D HA 0.052 4.692 4.640 0.001 0.000 0.211 49 D C 1.312 177.684 176.300 0.120 0.000 0.966 49 D CA 0.512 54.663 54.000 0.251 0.000 0.876 49 D CB -0.072 40.713 40.800 -0.025 0.000 0.927 49 D HN 0.338 nan 8.370 nan 0.000 0.519 50 R N -1.147 119.411 120.500 0.097 0.000 2.307 50 R HA 0.183 4.524 4.340 0.001 0.000 0.200 50 R C -0.339 175.787 176.300 -0.291 0.000 0.893 50 R CA 0.007 56.023 56.100 -0.140 0.000 1.042 50 R CB 0.152 30.280 30.300 -0.286 0.000 1.059 50 R HN 0.179 nan 8.270 nan 0.000 0.530 51 W N 0.137 121.495 121.300 0.097 0.000 2.702 51 W HA 0.514 5.174 4.660 0.001 0.000 0.331 51 W C -0.541 176.043 176.519 0.109 0.000 1.049 51 W CA -0.689 56.712 57.345 0.093 0.000 1.230 51 W CB 1.634 31.132 29.460 0.062 0.000 1.408 51 W HN -0.430 nan 8.180 nan 0.000 0.492 52 V N 4.542 124.678 119.914 0.370 0.000 2.588 52 V HA 0.428 4.548 4.120 0.001 0.000 0.304 52 V C -0.838 175.431 176.094 0.290 0.000 1.042 52 V CA -1.032 61.435 62.300 0.277 0.000 0.877 52 V CB 1.554 33.501 31.823 0.207 0.000 0.996 52 V HN 0.377 nan 8.190 nan 0.000 0.425 53 L N 4.184 125.555 121.223 0.246 0.000 2.334 53 L HA 0.924 5.265 4.340 0.001 0.000 0.275 53 L C -0.031 176.959 176.870 0.199 0.000 1.036 53 L CA 0.860 55.839 54.840 0.233 0.000 0.807 53 L CB 1.930 44.114 42.059 0.208 0.000 1.231 53 L HN 0.869 nan 8.230 nan 0.000 0.438 54 T N 2.495 117.156 114.554 0.178 0.000 2.749 54 T HA 0.722 5.073 4.350 0.001 0.000 0.310 54 T C -1.435 173.300 174.700 0.058 0.000 1.496 54 T CA -0.081 62.089 62.100 0.117 0.000 1.006 54 T CB 0.976 69.902 68.868 0.097 0.000 1.457 54 T HN 0.929 nan 8.240 nan 0.000 0.497 55 A N 1.267 124.068 122.820 -0.032 0.000 2.401 55 A HA 0.664 4.985 4.320 0.001 0.000 0.259 55 A C 1.662 179.103 177.584 -0.239 0.000 1.103 55 A CA 0.410 52.370 52.037 -0.128 0.000 0.789 55 A CB -0.051 18.801 19.000 -0.246 0.000 1.035 55 A HN 1.344 nan 8.150 nan 0.000 0.491 56 A N 1.635 124.274 122.820 -0.302 0.000 1.948 56 A HA -0.218 4.102 4.320 0.001 0.000 0.220 56 A C 1.825 179.144 177.584 -0.441 0.000 1.177 56 A CA 1.942 53.671 52.037 -0.514 0.000 0.636 56 A CB -1.092 17.215 19.000 -1.155 0.000 0.815 56 A HN 1.133 nan 8.150 nan 0.000 0.449 57 H N -1.829 117.099 119.070 -0.237 0.000 2.545 57 H HA -0.065 4.492 4.556 0.001 0.000 0.282 57 H C 1.772 177.117 175.328 0.029 0.000 1.020 57 H CA 1.243 57.311 56.048 0.033 0.000 1.243 57 H CB -0.725 29.145 29.762 0.180 0.000 1.377 57 H HN 0.440 nan 8.280 nan 0.000 0.581 58 c N 1.234 119.623 118.600 -0.352 0.000 2.432 58 c HA 0.151 4.721 4.570 0.001 0.000 0.280 58 c C 1.554 175.616 174.090 -0.046 0.000 1.353 58 c CA -0.065 56.169 56.329 -0.159 0.000 1.766 58 c CB -0.707 41.701 42.510 -0.171 0.000 1.924 58 c HN 0.362 nan 8.230 nan 0.000 0.509 59 L N -0.320 120.870 121.223 -0.055 0.000 2.358 59 L HA 0.394 4.735 4.340 0.001 0.000 0.268 59 L C 0.461 177.319 176.870 -0.020 0.000 1.032 59 L CA -0.041 54.782 54.840 -0.029 0.000 0.805 59 L CB 0.720 42.764 42.059 -0.025 0.000 1.253 59 L HN -0.074 nan 8.230 nan 0.000 0.452 60 T N -0.995 113.534 114.554 -0.041 0.000 2.922 60 T HA 0.126 4.476 4.350 0.001 0.000 0.285 60 T C 0.895 175.570 174.700 -0.042 0.000 1.005 60 T CA -0.365 61.708 62.100 -0.045 0.000 1.061 60 T CB 1.115 69.957 68.868 -0.044 0.000 1.007 60 T HN 0.654 nan 8.240 nan 0.000 0.502 61 E N 2.615 122.784 120.200 -0.052 0.000 2.149 61 E HA -0.229 4.122 4.350 0.001 0.000 0.215 61 E C 1.825 178.406 176.600 -0.032 0.000 1.055 61 E CA 2.278 58.650 56.400 -0.046 0.000 0.870 61 E CB -0.336 29.326 29.700 -0.063 0.000 0.764 61 E HN 0.643 nan 8.360 nan 0.000 0.463 62 N N 0.267 118.946 118.700 -0.033 0.000 2.381 62 N HA -0.098 4.643 4.740 0.001 0.000 0.182 62 N C 0.637 176.133 175.510 -0.024 0.000 1.025 62 N CA 1.039 54.073 53.050 -0.026 0.000 0.888 62 N CB 0.004 38.474 38.487 -0.028 0.000 0.965 62 N HN 0.165 nan 8.380 nan 0.000 0.438 63 D N -0.268 120.114 120.400 -0.030 0.000 2.348 63 D HA 0.038 4.679 4.640 0.001 0.000 0.216 63 D C 0.186 176.465 176.300 -0.036 0.000 0.970 63 D CA 0.614 54.592 54.000 -0.037 0.000 0.889 63 D CB 0.322 41.096 40.800 -0.043 0.000 0.912 63 D HN 0.275 nan 8.370 nan 0.000 0.524 64 L N -0.159 121.055 121.223 -0.015 0.000 2.309 64 L HA 0.548 4.889 4.340 0.001 0.000 0.261 64 L C -0.400 176.496 176.870 0.044 0.000 1.021 64 L CA -0.873 53.971 54.840 0.007 0.000 0.823 64 L CB 2.270 44.335 42.059 0.010 0.000 1.366 64 L HN -0.291 nan 8.230 nan 0.000 0.423 65 L N 1.108 122.389 121.223 0.097 0.000 2.376 65 L HA 0.715 5.055 4.340 0.001 0.000 0.258 65 L C -0.921 176.031 176.870 0.137 0.000 1.013 65 L CA -1.103 53.809 54.840 0.121 0.000 0.822 65 L CB 2.617 44.781 42.059 0.175 0.000 1.388 65 L HN 0.365 nan 8.230 nan 0.000 0.413 66 V N -0.791 119.183 119.914 0.101 0.000 2.495 66 V HA 0.643 4.764 4.120 0.001 0.000 0.298 66 V C -0.650 175.484 176.094 0.067 0.000 1.031 66 V CA -0.703 61.657 62.300 0.101 0.000 0.871 66 V CB 1.635 33.519 31.823 0.101 0.000 0.988 66 V HN 0.731 nan 8.190 nan 0.000 0.432 67 R N 4.909 125.433 120.500 0.041 0.000 2.310 67 R HA 0.734 5.075 4.340 0.001 0.000 0.324 67 R C -1.045 175.275 176.300 0.032 0.000 0.955 67 R CA -0.460 55.628 56.100 -0.019 0.000 0.830 67 R CB 1.819 32.022 30.300 -0.162 0.000 1.154 67 R HN 0.774 nan 8.270 nan 0.000 0.458 68 I N 0.747 121.352 120.570 0.058 0.000 2.493 68 I HA 0.422 4.593 4.170 0.001 0.000 0.298 68 I C 1.032 177.202 176.117 0.089 0.000 0.998 68 I CA -0.356 61.007 61.300 0.105 0.000 1.137 68 I CB 2.065 40.140 38.000 0.125 0.000 1.310 68 I HN 0.878 nan 8.210 nan 0.000 0.445 69 G N 3.341 112.212 108.800 0.119 0.000 2.131 69 G HA2 -0.202 3.759 3.960 0.001 0.000 0.223 69 G HA3 -0.202 3.759 3.960 0.001 0.000 0.223 69 G C 0.061 175.013 174.900 0.087 0.000 0.990 69 G CA -0.450 44.720 45.100 0.117 0.000 0.671 69 G HN 0.567 nan 8.290 nan 0.000 0.521 70 K N -1.321 119.167 120.400 0.147 0.000 2.090 70 K HA 0.624 4.945 4.320 0.001 0.000 0.250 70 K C 0.731 177.551 176.600 0.367 0.000 1.004 70 K CA -0.241 56.144 56.287 0.163 0.000 0.919 70 K CB 1.218 33.732 32.500 0.024 0.000 1.045 70 K HN 0.334 nan 8.250 nan 0.000 0.471 71 H N -0.683 118.507 119.070 0.200 0.000 1.855 71 H HA 0.112 4.669 4.556 0.001 0.000 0.178 71 H C 0.049 175.577 175.328 0.333 0.000 0.923 71 H CA 0.156 56.342 56.048 0.230 0.000 0.993 71 H CB 0.370 30.166 29.762 0.057 0.000 1.078 71 H HN 0.457 nan 8.280 nan 0.000 0.349 72 S N 0.786 116.583 115.700 0.161 0.000 2.564 72 S HA 0.103 4.574 4.470 0.001 0.000 0.278 72 S C 1.428 175.991 174.600 -0.062 0.000 1.333 72 S CA -0.198 58.032 58.200 0.051 0.000 1.048 72 S CB 0.898 64.109 63.200 0.020 0.000 0.900 72 S HN 0.536 nan 8.310 nan 0.000 0.505 73 R N 1.874 122.320 120.500 -0.091 0.000 2.062 73 R HA -0.074 4.267 4.340 0.001 0.000 0.231 73 R C 2.083 178.196 176.300 -0.312 0.000 1.136 73 R CA 2.207 58.062 56.100 -0.409 0.000 0.948 73 R CB -0.796 29.438 30.300 -0.110 0.000 0.845 73 R HN 0.863 nan 8.270 nan 0.000 0.430 74 T N -1.722 112.748 114.554 -0.140 0.000 3.040 74 T HA 0.093 4.443 4.350 0.001 0.000 0.252 74 T C 1.084 175.735 174.700 -0.082 0.000 1.064 74 T CA -0.339 61.706 62.100 -0.093 0.000 1.110 74 T CB -0.099 68.752 68.868 -0.029 0.000 0.921 74 T HN 0.113 nan 8.240 nan 0.000 0.480 75 R N 0.531 120.987 120.500 -0.074 0.000 2.590 75 R HA 0.143 4.484 4.340 0.001 0.000 0.274 75 R C 0.004 176.269 176.300 -0.058 0.000 1.061 75 R CA -0.418 55.653 56.100 -0.048 0.000 1.081 75 R CB 0.137 30.408 30.300 -0.048 0.000 0.984 75 R HN 0.401 nan 8.270 nan 0.000 0.448 76 Y N 3.339 123.567 120.300 -0.120 0.000 2.455 76 Y HA 0.332 4.882 4.550 0.001 0.000 0.398 76 Y C -0.315 175.521 175.900 -0.107 0.000 1.386 76 Y CA -0.392 57.627 58.100 -0.135 0.000 1.816 76 Y CB 0.606 38.998 38.460 -0.114 0.000 1.740 76 Y HN 0.696 nan 8.280 nan 0.000 0.612 77 R N 0.969 121.056 120.500 -0.687 0.000 2.579 77 R HA 0.200 4.541 4.340 0.001 0.000 0.260 77 R C -0.755 175.388 176.300 -0.263 0.000 1.103 77 R CA -0.126 55.699 56.100 -0.458 0.000 0.942 77 R CB 0.619 30.847 30.300 -0.120 0.000 1.251 77 R HN 0.853 nan 8.270 nan 0.000 0.450 78 N N 1.525 120.123 118.700 -0.170 0.000 2.929 78 N HA -0.247 4.494 4.740 0.001 0.000 0.234 78 N C 0.500 175.932 175.510 -0.130 0.000 0.908 78 N CA 2.214 55.205 53.050 -0.099 0.000 0.993 78 N CB -1.134 37.315 38.487 -0.063 0.000 1.075 78 N HN 0.629 nan 8.380 nan 0.000 0.603 79 I N 0.437 120.864 120.570 -0.239 0.000 2.962 79 I HA -0.015 4.155 4.170 0.001 0.000 0.246 79 I C 1.131 177.135 176.117 -0.188 0.000 1.091 79 I CA 0.125 61.239 61.300 -0.311 0.000 1.469 79 I CB -0.025 37.666 38.000 -0.514 0.000 1.324 79 I HN 0.165 nan 8.210 nan 0.000 0.461 80 E N 2.589 122.656 120.200 -0.221 0.000 2.349 80 E HA 0.279 4.630 4.350 0.001 0.000 0.262 80 E C -0.726 175.840 176.600 -0.057 0.000 1.088 80 E CA -0.567 55.757 56.400 -0.127 0.000 0.899 80 E CB 0.962 30.558 29.700 -0.173 0.000 1.044 80 E HN -0.045 nan 8.360 nan 0.000 0.420 81 K N 2.187 122.593 120.400 0.009 0.000 2.324 81 K HA 0.471 4.792 4.320 0.001 0.000 0.253 81 K C -0.684 175.942 176.600 0.043 0.000 0.932 81 K CA -0.685 55.627 56.287 0.042 0.000 0.799 81 K CB 1.813 34.351 32.500 0.064 0.000 1.154 81 K HN 0.575 nan 8.250 nan 0.000 0.425 82 I N 1.718 122.320 120.570 0.054 0.000 2.378 82 I HA 0.256 4.427 4.170 0.001 0.000 0.291 82 I C -0.161 175.980 176.117 0.040 0.000 0.992 82 I CA -0.468 60.857 61.300 0.042 0.000 1.154 82 I CB 1.891 39.917 38.000 0.044 0.000 1.315 82 I HN 0.358 nan 8.210 nan 0.000 0.448 83 S N 6.432 122.156 115.700 0.040 0.000 2.566 83 S HA 0.663 5.134 4.470 0.001 0.000 0.298 83 S C -0.385 174.231 174.600 0.027 0.000 1.083 83 S CA -0.829 57.389 58.200 0.030 0.000 0.978 83 S CB 2.187 65.405 63.200 0.029 0.000 1.073 83 S HN 0.447 nan 8.310 nan 0.000 0.491 84 M N 1.926 121.532 119.600 0.010 0.000 2.359 84 M HA 0.470 4.950 4.480 0.001 0.000 0.322 84 M C -0.936 175.357 176.300 -0.012 0.000 1.166 84 M CA -0.449 54.853 55.300 0.004 0.000 1.067 84 M CB 0.594 33.191 32.600 -0.005 0.000 1.523 84 M HN 0.376 nan 8.290 nan 0.000 0.467 85 L N 1.159 122.373 121.223 -0.016 0.000 2.275 85 L HA 0.272 4.613 4.340 0.001 0.000 0.288 85 L C 1.081 177.916 176.870 -0.058 0.000 1.046 85 L CA -0.194 54.625 54.840 -0.035 0.000 0.805 85 L CB 1.099 43.145 42.059 -0.021 0.000 1.193 85 L HN 0.846 nan 8.230 nan 0.000 0.426 86 E N 2.569 122.717 120.200 -0.086 0.000 2.033 86 E HA -0.063 4.287 4.350 0.001 0.000 0.189 86 E C 0.138 176.672 176.600 -0.110 0.000 0.979 86 E CA 0.892 57.236 56.400 -0.092 0.000 0.802 86 E CB 0.584 30.219 29.700 -0.109 0.000 0.763 86 E HN 0.459 nan 8.360 nan 0.000 0.449 87 K N -0.038 120.280 120.400 -0.136 0.000 2.542 87 K HA 0.403 4.723 4.320 0.001 0.000 0.259 87 K C -1.739 174.706 176.600 -0.258 0.000 0.932 87 K CA -0.379 55.760 56.287 -0.246 0.000 0.820 87 K CB 1.479 33.772 32.500 -0.345 0.000 1.345 87 K HN 0.020 nan 8.250 nan 0.000 0.432 88 I N 4.007 124.372 120.570 -0.342 0.000 2.460 88 I HA 0.408 4.578 4.170 0.001 0.000 0.298 88 I C -0.939 174.936 176.117 -0.403 0.000 0.989 88 I CA -0.902 60.287 61.300 -0.185 0.000 1.173 88 I CB 1.085 39.036 38.000 -0.082 0.000 1.338 88 I HN 0.558 nan 8.210 nan 0.000 0.456 89 Y N 5.947 126.353 120.300 0.177 0.000 2.346 89 Y HA 0.552 5.103 4.550 0.001 0.000 0.332 89 Y C -0.261 175.861 175.900 0.369 0.000 0.985 89 Y CA -0.605 57.650 58.100 0.257 0.000 1.112 89 Y CB 1.510 40.144 38.460 0.289 0.000 1.170 89 Y HN 0.268 nan 8.280 nan 0.000 0.447 90 I N 3.182 123.996 120.570 0.406 0.000 2.441 90 I HA 0.197 4.368 4.170 0.001 0.000 0.295 90 I C 0.136 176.350 176.117 0.161 0.000 0.994 90 I CA -1.035 60.411 61.300 0.243 0.000 1.144 90 I CB 1.138 39.227 38.000 0.149 0.000 1.314 90 I HN 0.630 nan 8.210 nan 0.000 0.445 91 H N 8.497 127.349 119.070 -0.364 0.000 3.167 91 H HA -0.006 4.550 4.556 0.001 0.000 0.306 91 H C -1.602 173.610 175.328 -0.193 0.000 0.965 91 H CA -0.667 54.904 56.048 -0.793 0.000 1.408 91 H CB 1.174 30.405 29.762 -0.886 0.000 1.406 91 H HN 0.369 nan 8.280 nan 0.000 0.576 92 P HA -0.115 nan 4.420 nan 0.000 0.219 92 P C 0.423 177.831 177.300 0.181 0.000 1.146 92 P CA 1.316 64.451 63.100 0.058 0.000 0.808 92 P CB 0.256 31.968 31.700 0.020 0.000 0.779 93 R N -1.337 119.391 120.500 0.380 0.000 2.609 93 R HA 0.142 4.483 4.340 0.001 0.000 0.326 93 R C 0.128 176.486 176.300 0.097 0.000 1.090 93 R CA -0.697 55.522 56.100 0.197 0.000 1.072 93 R CB -0.459 29.925 30.300 0.140 0.000 1.330 93 R HN 0.155 nan 8.270 nan 0.000 0.572 94 Y N 1.867 122.195 120.300 0.047 0.000 2.650 94 Y HA 0.022 4.573 4.550 0.001 0.000 0.331 94 Y C 0.000 175.899 175.900 -0.003 0.000 1.165 94 Y CA -0.832 57.263 58.100 -0.007 0.000 1.473 94 Y CB 0.205 38.712 38.460 0.079 0.000 1.224 94 Y HN -0.078 nan 8.280 nan 0.000 0.533 95 N N 8.611 127.122 118.700 -0.316 0.000 2.918 95 N HA 0.023 4.764 4.740 0.001 0.000 0.247 95 N C -0.353 174.787 175.510 -0.617 0.000 1.117 95 N CA -0.596 52.152 53.050 -0.503 0.000 1.005 95 N CB -0.256 38.044 38.487 -0.311 0.000 1.297 95 N HN 0.830 nan 8.380 nan 0.000 0.513 96 W N 3.399 124.196 121.300 -0.838 0.000 2.423 96 W HA 0.182 4.843 4.660 0.001 0.000 0.447 96 W C 0.863 177.189 176.519 -0.322 0.000 0.711 96 W CA -0.645 56.334 57.345 -0.610 0.000 2.283 96 W CB -0.840 28.259 29.460 -0.603 0.000 0.914 96 W HN 0.499 nan 8.180 nan 0.000 0.641 97 E N 3.223 123.205 120.200 -0.363 0.000 2.360 97 E HA -0.379 3.971 4.350 0.001 0.000 0.251 97 E C 1.173 177.594 176.600 -0.299 0.000 1.042 97 E CA 3.225 59.455 56.400 -0.283 0.000 1.063 97 E CB -0.331 29.212 29.700 -0.261 0.000 0.970 97 E HN 0.435 nan 8.360 nan 0.000 0.513 98 N N -0.655 117.853 118.700 -0.319 0.000 2.241 98 N HA 0.079 4.819 4.740 0.001 0.000 0.238 98 N C 0.175 175.443 175.510 -0.403 0.000 1.244 98 N CA 0.422 53.216 53.050 -0.426 0.000 0.880 98 N CB 0.044 38.318 38.487 -0.355 0.000 1.179 98 N HN 0.443 nan 8.380 nan 0.000 0.513 99 L N -0.740 120.344 121.223 -0.231 0.000 4.040 99 L HA -0.241 4.100 4.340 0.001 0.000 0.410 99 L C -0.481 176.450 176.870 0.101 0.000 1.187 99 L CA 0.686 55.534 54.840 0.012 0.000 0.956 99 L CB -2.106 39.984 42.059 0.052 0.000 2.022 99 L HN 0.198 nan 8.230 nan 0.000 0.897 100 D N 1.741 122.135 120.400 -0.010 0.000 2.488 100 D HA 0.155 4.796 4.640 0.001 0.000 0.238 100 D C 0.922 177.248 176.300 0.043 0.000 1.138 100 D CA 0.516 54.523 54.000 0.011 0.000 0.873 100 D CB 0.416 41.178 40.800 -0.063 0.000 1.183 100 D HN 0.216 nan 8.370 nan 0.000 0.458 101 R N 1.795 122.295 120.500 -0.000 0.000 3.209 101 R HA -0.204 4.137 4.340 0.001 0.000 0.252 101 R C -0.824 175.488 176.300 0.019 0.000 0.958 101 R CA 0.422 56.449 56.100 -0.122 0.000 0.651 101 R CB -1.568 28.444 30.300 -0.481 0.000 1.142 101 R HN 0.438 nan 8.270 nan 0.000 0.441 102 D N 1.502 121.969 120.400 0.113 0.000 2.508 102 D HA 0.351 4.992 4.640 0.001 0.000 0.224 102 D C -0.211 176.076 176.300 -0.020 0.000 1.171 102 D CA 0.087 54.141 54.000 0.089 0.000 1.006 102 D CB 0.160 41.114 40.800 0.258 0.000 1.073 102 D HN 0.396 nan 8.370 nan 0.000 0.513 103 I N 1.075 121.568 120.570 -0.128 0.000 2.827 103 I HA 0.677 4.848 4.170 0.001 0.000 0.298 103 I C -1.820 174.274 176.117 -0.039 0.000 1.235 103 I CA -0.642 60.640 61.300 -0.029 0.000 1.021 103 I CB 1.827 39.856 38.000 0.049 0.000 1.259 103 I HN 0.278 nan 8.210 nan 0.000 0.427 104 A N 7.006 129.924 122.820 0.163 0.000 2.566 104 A HA 0.731 5.052 4.320 0.001 0.000 0.297 104 A C -2.067 175.773 177.584 0.426 0.000 1.059 104 A CA -0.464 51.758 52.037 0.308 0.000 0.691 104 A CB 1.507 20.584 19.000 0.129 0.000 1.282 104 A HN 0.613 nan 8.150 nan 0.000 0.401 105 L N 1.788 123.351 121.223 0.568 0.000 2.331 105 L HA 0.695 5.036 4.340 0.001 0.000 0.275 105 L C -0.283 176.909 176.870 0.537 0.000 1.022 105 L CA -0.331 54.801 54.840 0.486 0.000 0.812 105 L CB 1.813 44.065 42.059 0.321 0.000 1.257 105 L HN 0.752 nan 8.230 nan 0.000 0.435 106 M N 3.380 123.269 119.600 0.480 0.000 2.197 106 M HA 0.364 4.845 4.480 0.001 0.000 0.301 106 M C -0.809 175.582 176.300 0.153 0.000 0.987 106 M CA -0.517 54.964 55.300 0.302 0.000 0.921 106 M CB 2.214 34.920 32.600 0.176 0.000 1.569 106 M HN 0.347 nan 8.290 nan 0.000 0.431 107 K N 3.862 124.195 120.400 -0.112 0.000 2.227 107 K HA 0.595 4.916 4.320 0.001 0.000 0.280 107 K C -1.193 175.207 176.600 -0.332 0.000 1.041 107 K CA -0.389 55.492 56.287 -0.677 0.000 0.905 107 K CB 0.879 32.842 32.500 -0.895 0.000 1.068 107 K HN 0.680 nan 8.250 nan 0.000 0.470 108 L N 4.622 125.655 121.223 -0.316 0.000 2.375 108 L HA 0.223 4.564 4.340 0.001 0.000 0.271 108 L C 1.456 178.237 176.870 -0.147 0.000 1.107 108 L CA -0.470 54.278 54.840 -0.154 0.000 0.806 108 L CB 1.017 43.022 42.059 -0.090 0.000 1.146 108 L HN 0.728 nan 8.230 nan 0.000 0.447 109 K N 0.952 121.299 120.400 -0.088 0.000 2.063 109 K HA -0.100 4.220 4.320 0.001 0.000 0.208 109 K C 0.010 176.570 176.600 -0.066 0.000 1.048 109 K CA 1.566 57.810 56.287 -0.072 0.000 0.928 109 K CB 0.100 32.572 32.500 -0.045 0.000 0.713 109 K HN 0.492 nan 8.250 nan 0.000 0.442 110 K N -0.063 120.303 120.400 -0.057 0.000 2.444 110 K HA 0.325 4.646 4.320 0.001 0.000 0.252 110 K C -2.797 173.773 176.600 -0.050 0.000 0.993 110 K CA -2.256 54.002 56.287 -0.048 0.000 0.847 110 K CB 1.734 34.215 32.500 -0.030 0.000 1.340 110 K HN -0.216 nan 8.250 nan 0.000 0.446 111 P HA 0.029 nan 4.420 nan 0.000 0.276 111 P C -0.582 176.695 177.300 -0.039 0.000 1.230 111 P CA -0.406 62.663 63.100 -0.052 0.000 0.776 111 P CB 0.794 32.449 31.700 -0.077 0.000 0.888 112 V N 2.893 122.807 119.914 -0.000 0.000 2.607 112 V HA 0.509 4.630 4.120 0.001 0.000 0.289 112 V C 0.078 176.155 176.094 -0.027 0.000 1.053 112 V CA -0.588 61.734 62.300 0.036 0.000 0.996 112 V CB 0.825 32.720 31.823 0.121 0.000 0.995 112 V HN 0.738 nan 8.190 nan 0.000 0.476 113 A N 6.514 129.328 122.820 -0.009 0.000 2.366 113 A HA 0.648 4.968 4.320 0.001 0.000 0.272 113 A C -0.366 177.292 177.584 0.123 0.000 1.135 113 A CA -0.394 51.605 52.037 -0.063 0.000 0.804 113 A CB -0.027 18.962 19.000 -0.017 0.000 1.064 113 A HN 0.677 nan 8.150 nan 0.000 0.499 114 F N 1.532 121.510 119.950 0.047 0.000 2.440 114 F HA 0.525 5.053 4.527 0.001 0.000 0.323 114 F C 1.347 177.188 175.800 0.069 0.000 1.192 114 F CA 0.047 58.086 58.000 0.066 0.000 1.252 114 F CB 0.541 39.584 39.000 0.071 0.000 1.214 114 F HN 0.812 nan 8.300 nan 0.000 0.578 115 S N -1.072 114.798 115.700 0.284 0.000 2.694 115 S HA 0.268 4.738 4.470 0.001 0.000 0.273 115 S C -0.088 174.495 174.600 -0.028 0.000 1.180 115 S CA -0.742 57.533 58.200 0.125 0.000 0.864 115 S CB 0.928 64.225 63.200 0.160 0.000 1.198 115 S HN 0.302 nan 8.310 nan 0.000 0.499 116 D N 0.097 120.337 120.400 -0.267 0.000 2.263 116 D HA 0.065 4.706 4.640 0.001 0.000 0.208 116 D C 0.788 176.675 176.300 -0.688 0.000 0.971 116 D CA 1.578 55.234 54.000 -0.573 0.000 0.867 116 D CB -0.312 39.967 40.800 -0.868 0.000 0.929 116 D HN 0.608 nan 8.370 nan 0.000 0.492 117 Y N -0.864 119.419 120.300 -0.028 0.000 2.467 117 Y HA 0.379 4.930 4.550 0.001 0.000 0.250 117 Y C 0.573 176.449 175.900 -0.039 0.000 1.155 117 Y CA -0.240 57.827 58.100 -0.056 0.000 1.249 117 Y CB 0.860 39.295 38.460 -0.041 0.000 1.146 117 Y HN -0.206 nan 8.280 nan 0.000 0.524 118 I N 0.536 121.168 120.570 0.105 0.000 2.503 118 I HA 0.320 4.490 4.170 0.001 0.000 0.282 118 I C -1.338 174.799 176.117 0.033 0.000 1.059 118 I CA -0.500 60.866 61.300 0.111 0.000 1.081 118 I CB 1.479 39.603 38.000 0.207 0.000 1.210 118 I HN 0.059 nan 8.210 nan 0.000 0.450 119 H N 7.078 126.038 119.070 -0.182 0.000 3.087 119 H HA 0.444 5.001 4.556 0.001 0.000 0.348 119 H C -2.945 172.317 175.328 -0.111 0.000 1.092 119 H CA -1.174 54.655 56.048 -0.365 0.000 1.285 119 H CB 3.027 32.666 29.762 -0.205 0.000 1.875 119 H HN 0.189 nan 8.280 nan 0.000 0.512 120 P HA 0.120 nan 4.420 nan 0.000 0.274 120 P C -0.783 176.554 177.300 0.062 0.000 1.237 120 P CA -0.413 62.616 63.100 -0.118 0.000 0.793 120 P CB 1.283 32.843 31.700 -0.233 0.000 0.977 121 V N 1.888 121.749 119.914 -0.088 0.000 2.837 121 V HA 0.292 4.413 4.120 0.001 0.000 0.310 121 V C -0.258 175.652 176.094 -0.308 0.000 1.059 121 V CA -0.563 61.437 62.300 -0.500 0.000 1.004 121 V CB 1.306 32.517 31.823 -1.018 0.000 1.045 121 V HN 0.671 nan 8.190 nan 0.000 0.465 122 C N 5.420 124.481 119.300 -0.399 0.000 2.534 122 C HA 0.494 4.954 4.460 0.001 0.000 0.385 122 C C 0.182 175.092 174.990 -0.132 0.000 1.264 122 C CA -0.807 58.007 59.018 -0.341 0.000 2.342 122 C CB -0.150 27.097 27.740 -0.822 0.000 2.564 122 C HN 0.701 nan 8.230 nan 0.000 0.603 123 L N 4.344 125.594 121.223 0.045 0.000 2.322 123 L HA 0.451 4.792 4.340 0.001 0.000 0.279 123 L C -1.892 175.189 176.870 0.352 0.000 1.036 123 L CA -1.421 53.530 54.840 0.185 0.000 0.807 123 L CB 1.216 43.359 42.059 0.141 0.000 1.226 123 L HN 0.456 nan 8.230 nan 0.000 0.433 124 P HA 0.136 nan 4.420 nan 0.000 0.274 124 P C -1.572 175.826 177.300 0.163 0.000 1.237 124 P CA -0.436 62.787 63.100 0.206 0.000 0.793 124 P CB 0.859 32.600 31.700 0.068 0.000 0.977 125 D N -0.065 120.322 120.400 -0.021 0.000 2.440 125 D HA 0.211 4.851 4.640 0.001 0.000 0.258 125 D C 1.333 177.335 176.300 -0.497 0.000 1.092 125 D CA -0.950 53.016 54.000 -0.057 0.000 1.016 125 D CB 0.648 41.438 40.800 -0.017 0.000 1.141 125 D HN 0.262 nan 8.370 nan 0.000 0.552 126 R N -0.377 119.749 120.500 -0.623 0.000 2.140 126 R HA -0.278 4.063 4.340 0.001 0.000 0.250 126 R C 1.246 177.209 176.300 -0.561 0.000 1.150 126 R CA 2.081 57.636 56.100 -0.907 0.000 0.966 126 R CB -0.045 30.098 30.300 -0.261 0.000 0.869 126 R HN 0.507 nan 8.270 nan 0.000 0.445 127 E N -0.414 119.581 120.200 -0.342 0.000 2.046 127 E HA -0.027 4.324 4.350 0.001 0.000 0.190 127 E C 0.418 176.844 176.600 -0.290 0.000 0.982 127 E CA 1.109 57.358 56.400 -0.252 0.000 0.800 127 E CB -0.127 29.470 29.700 -0.171 0.000 0.756 127 E HN 0.149 nan 8.360 nan 0.000 0.449 128 T N 1.678 116.022 114.554 -0.351 0.000 2.793 128 T HA 0.160 4.511 4.350 0.001 0.000 0.289 128 T C 0.853 175.339 174.700 -0.357 0.000 0.956 128 T CA 0.495 62.348 62.100 -0.412 0.000 1.177 128 T CB 0.098 68.570 68.868 -0.660 0.000 0.897 128 T HN 0.235 nan 8.240 nan 0.000 0.533 129 L N 1.526 122.651 121.223 -0.163 0.000 2.462 129 L HA -0.146 4.195 4.340 0.001 0.000 0.463 129 L C 0.575 177.323 176.870 -0.203 0.000 0.716 129 L CA 0.473 55.265 54.840 -0.079 0.000 2.997 129 L CB -0.998 41.018 42.059 -0.071 0.000 0.811 129 L HN 0.530 nan 8.230 nan 0.000 0.710 130 L N 2.728 123.772 121.223 -0.298 0.000 2.395 130 L HA 0.229 4.570 4.340 0.001 0.000 0.268 130 L C 0.135 176.761 176.870 -0.407 0.000 1.223 130 L CA 0.608 55.214 54.840 -0.390 0.000 1.093 130 L CB 0.149 41.962 42.059 -0.410 0.000 1.349 130 L HN 0.216 nan 8.230 nan 0.000 0.427 131 Q N 1.628 121.119 119.800 -0.514 0.000 2.359 131 Q HA 0.537 4.878 4.340 0.001 0.000 0.274 131 Q C -0.449 175.328 176.000 -0.372 0.000 1.074 131 Q CA -0.900 54.586 55.803 -0.528 0.000 0.810 131 Q CB 2.688 30.890 28.738 -0.894 0.000 1.342 131 Q HN 0.538 nan 8.270 nan 0.000 0.427 132 A N 0.759 123.440 122.820 -0.231 0.000 2.567 132 A HA 0.400 4.721 4.320 0.001 0.000 0.240 132 A C 1.219 178.789 177.584 -0.023 0.000 1.053 132 A CA 1.414 53.377 52.037 -0.123 0.000 0.755 132 A CB -0.674 18.266 19.000 -0.101 0.000 0.978 132 A HN 1.095 nan 8.150 nan 0.000 0.507 133 G N 1.078 109.900 108.800 0.036 0.000 2.349 133 G HA2 -0.219 3.741 3.960 0.001 0.000 0.213 133 G HA3 -0.219 3.741 3.960 0.001 0.000 0.213 133 G C 0.152 175.176 174.900 0.207 0.000 1.044 133 G CA 0.166 45.340 45.100 0.123 0.000 0.633 133 G HN 0.800 nan 8.290 nan 0.000 0.506 134 Y N 2.519 122.782 120.300 -0.062 0.000 2.610 134 Y HA 0.488 5.039 4.550 0.001 0.000 0.332 134 Y C 1.262 177.143 175.900 -0.031 0.000 1.201 134 Y CA -0.033 58.033 58.100 -0.056 0.000 1.465 134 Y CB 0.511 38.922 38.460 -0.082 0.000 1.283 134 Y HN 0.187 nan 8.280 nan 0.000 0.563 135 K N 1.733 122.169 120.400 0.061 0.000 2.123 135 K HA 0.689 5.009 4.320 0.001 0.000 0.259 135 K C 0.257 176.851 176.600 -0.009 0.000 0.960 135 K CA -0.631 55.676 56.287 0.035 0.000 0.872 135 K CB 1.607 34.103 32.500 -0.007 0.000 1.079 135 K HN 0.846 nan 8.250 nan 0.000 0.440 136 G N 0.887 109.612 108.800 -0.126 0.000 2.816 136 G HA2 0.537 4.498 3.960 0.001 0.000 0.288 136 G HA3 0.537 4.498 3.960 0.001 0.000 0.288 136 G C -1.431 173.073 174.900 -0.661 0.000 1.334 136 G CA -0.651 44.025 45.100 -0.707 0.000 0.978 136 G HN 0.505 nan 8.290 nan 0.000 0.493 137 R N -0.451 119.646 120.500 -0.671 0.000 2.534 137 R HA 0.637 4.978 4.340 0.001 0.000 0.301 137 R C -1.549 174.591 176.300 -0.266 0.000 0.961 137 R CA -0.431 55.490 56.100 -0.298 0.000 0.871 137 R CB 2.085 32.347 30.300 -0.063 0.000 1.170 137 R HN 0.327 nan 8.270 nan 0.000 0.446 138 V N 3.135 122.999 119.914 -0.084 0.000 2.555 138 V HA 0.548 4.669 4.120 0.001 0.000 0.302 138 V C -0.288 175.815 176.094 0.016 0.000 1.038 138 V CA -0.601 61.734 62.300 0.058 0.000 0.887 138 V CB 1.993 33.949 31.823 0.221 0.000 0.991 138 V HN 1.013 nan 8.190 nan 0.000 0.434 139 T N 0.418 114.975 114.554 0.006 0.000 2.906 139 T HA 0.962 5.313 4.350 0.001 0.000 0.295 139 T C -0.215 174.397 174.700 -0.146 0.000 1.061 139 T CA -0.325 61.709 62.100 -0.110 0.000 1.000 139 T CB 2.155 70.917 68.868 -0.176 0.000 1.103 139 T HN 1.448 nan 8.240 nan 0.000 0.486 140 G N -0.279 108.339 108.800 -0.303 0.000 2.328 140 G HA2 0.403 4.364 3.960 0.001 0.000 0.295 140 G HA3 0.403 4.364 3.960 0.001 0.000 0.295 140 G C -1.401 173.297 174.900 -0.337 0.000 1.413 140 G CA -0.871 44.048 45.100 -0.301 0.000 0.817 140 G HN 0.684 nan 8.290 nan 0.000 0.546 141 W N 1.151 122.473 121.300 0.037 0.000 2.926 141 W HA 0.410 5.070 4.660 0.001 0.000 0.419 141 W C 0.979 177.521 176.519 0.038 0.000 0.993 141 W CA -0.227 57.132 57.345 0.022 0.000 2.025 141 W CB 0.979 30.451 29.460 0.019 0.000 1.152 141 W HN 0.813 nan 8.180 nan 0.000 0.659 142 G N 1.393 110.320 108.800 0.213 0.000 2.621 142 G HA2 0.035 3.995 3.960 0.001 0.000 0.271 142 G HA3 0.035 3.995 3.960 0.001 0.000 0.271 142 G C 0.236 175.210 174.900 0.122 0.000 1.236 142 G CA -0.496 44.702 45.100 0.163 0.000 0.958 142 G HN -0.083 nan 8.290 nan 0.000 0.512 143 N N -0.781 117.979 118.700 0.101 0.000 2.294 143 N HA -0.044 4.697 4.740 0.001 0.000 0.248 143 N C 1.304 176.854 175.510 0.067 0.000 1.242 143 N CA 0.066 53.163 53.050 0.079 0.000 0.848 143 N CB 0.747 39.275 38.487 0.068 0.000 1.084 143 N HN 0.348 nan 8.380 nan 0.000 0.457 144 L N 0.421 121.679 121.223 0.058 0.000 2.446 144 L HA 0.125 4.465 4.340 0.001 0.000 0.219 144 L C 0.596 177.492 176.870 0.043 0.000 1.116 144 L CA 0.879 55.747 54.840 0.047 0.000 0.844 144 L CB -0.050 42.034 42.059 0.041 0.000 0.970 144 L HN 0.371 nan 8.230 nan 0.000 0.457 145 K N -0.359 120.067 120.400 0.043 0.000 2.482 145 K HA 0.308 4.628 4.320 0.001 0.000 0.257 145 K C -0.642 175.982 176.600 0.040 0.000 0.969 145 K CA -0.725 55.584 56.287 0.038 0.000 0.842 145 K CB 2.687 35.206 32.500 0.032 0.000 1.359 145 K HN -0.147 nan 8.250 nan 0.000 0.441 151 Q N 1.348 121.182 119.800 0.056 0.000 2.226 151 Q HA 0.535 4.876 4.340 0.001 0.000 0.256 151 Q C -2.428 173.618 176.000 0.077 0.000 0.962 151 Q CA -1.665 54.183 55.803 0.075 0.000 0.887 151 Q CB 2.441 31.226 28.738 0.078 0.000 1.282 151 Q HN 0.338 nan 8.270 nan 0.000 0.449 152 P HA 0.044 nan 4.420 nan 0.000 0.281 152 P C -0.049 177.316 177.300 0.108 0.000 1.249 152 P CA -0.199 62.958 63.100 0.094 0.000 0.810 152 P CB 1.668 33.425 31.700 0.095 0.000 1.008 153 S N 1.220 116.961 115.700 0.069 0.000 2.395 153 S HA 0.035 4.506 4.470 0.001 0.000 0.225 153 S C 0.853 175.493 174.600 0.066 0.000 1.027 153 S CA 0.830 59.064 58.200 0.057 0.000 0.965 153 S CB -0.440 62.782 63.200 0.037 0.000 0.812 153 S HN 0.459 nan 8.310 nan 0.000 0.482 154 V N -0.583 119.351 119.914 0.033 0.000 3.102 154 V HA 0.686 4.807 4.120 0.001 0.000 0.312 154 V C -0.321 175.695 176.094 -0.131 0.000 1.135 154 V CA -1.505 60.740 62.300 -0.092 0.000 1.022 154 V CB 1.225 32.836 31.823 -0.354 0.000 1.056 154 V HN 0.227 nan 8.190 nan 0.000 0.436 155 L N 2.917 123.939 121.223 -0.335 0.000 2.578 155 L HA 0.244 4.584 4.340 0.001 0.000 0.279 155 L C 0.255 176.874 176.870 -0.419 0.000 1.227 155 L CA 1.210 55.609 54.840 -0.735 0.000 0.900 155 L CB -0.068 41.552 42.059 -0.731 0.000 1.144 155 L HN 0.847 nan 8.230 nan 0.000 0.496 156 Q N 3.816 123.385 119.800 -0.385 0.000 2.226 156 Q HA 0.570 4.911 4.340 0.001 0.000 0.256 156 Q C -1.009 174.883 176.000 -0.178 0.000 0.962 156 Q CA -0.539 55.145 55.803 -0.198 0.000 0.887 156 Q CB 2.292 30.962 28.738 -0.113 0.000 1.282 156 Q HN 0.576 nan 8.270 nan 0.000 0.449 157 V N 1.228 121.081 119.914 -0.102 0.000 2.789 157 V HA 0.773 4.894 4.120 0.001 0.000 0.311 157 V C -1.422 174.660 176.094 -0.020 0.000 1.073 157 V CA -0.675 61.580 62.300 -0.076 0.000 0.921 157 V CB 2.264 34.037 31.823 -0.084 0.000 1.009 157 V HN 0.534 nan 8.190 nan 0.000 0.426 158 V N 5.937 125.853 119.914 0.003 0.000 2.932 158 V HA 0.665 4.786 4.120 0.001 0.000 0.307 158 V C -1.332 174.787 176.094 0.041 0.000 1.147 158 V CA -0.688 61.639 62.300 0.046 0.000 0.951 158 V CB 2.707 34.578 31.823 0.081 0.000 1.031 158 V HN 0.993 nan 8.190 nan 0.000 0.426 159 N N 5.754 124.494 118.700 0.066 0.000 2.400 159 N HA 0.748 5.489 4.740 0.001 0.000 0.288 159 N C -1.232 174.315 175.510 0.061 0.000 1.024 159 N CA -0.211 52.863 53.050 0.040 0.000 0.894 159 N CB 2.026 40.548 38.487 0.058 0.000 1.173 159 N HN 0.579 nan 8.380 nan 0.000 0.487 160 L N 2.037 123.255 121.223 -0.008 0.000 2.409 160 L HA 0.589 4.929 4.340 0.001 0.000 0.262 160 L C -2.477 174.327 176.870 -0.110 0.000 0.992 160 L CA -1.903 52.861 54.840 -0.128 0.000 0.817 160 L CB 3.092 45.154 42.059 0.005 0.000 1.350 160 L HN 0.281 nan 8.230 nan 0.000 0.411 161 P HA 0.316 nan 4.420 nan 0.000 0.288 161 P C -0.534 176.725 177.300 -0.068 0.000 1.267 161 P CA -0.356 62.669 63.100 -0.124 0.000 0.815 161 P CB 1.093 32.694 31.700 -0.166 0.000 0.989 162 I N 1.837 122.400 120.570 -0.012 0.000 2.648 162 I HA 0.052 4.223 4.170 0.001 0.000 0.284 162 I C 0.618 176.654 176.117 -0.134 0.000 1.153 162 I CA 0.050 61.292 61.300 -0.097 0.000 1.426 162 I CB 0.452 38.350 38.000 -0.171 0.000 1.381 162 I HN 0.045 nan 8.210 nan 0.000 0.571 163 V N 5.775 125.571 119.914 -0.197 0.000 2.732 163 V HA 0.199 4.320 4.120 0.001 0.000 0.310 163 V C 0.114 176.081 176.094 -0.211 0.000 1.053 163 V CA -0.860 61.282 62.300 -0.264 0.000 0.957 163 V CB 1.715 33.214 31.823 -0.540 0.000 1.018 163 V HN 0.667 nan 8.190 nan 0.000 0.452 164 E N 2.219 122.316 120.200 -0.172 0.000 2.414 164 E HA 0.080 4.430 4.350 0.001 0.000 0.263 164 E C 1.026 177.565 176.600 -0.103 0.000 1.000 164 E CA -0.021 56.310 56.400 -0.116 0.000 0.914 164 E CB 0.602 30.253 29.700 -0.080 0.000 0.948 164 E HN 0.414 nan 8.360 nan 0.000 0.444 165 R N 3.240 123.707 120.500 -0.054 0.000 2.103 165 R HA -0.174 4.167 4.340 0.001 0.000 0.242 165 R C -0.795 175.510 176.300 0.009 0.000 1.142 165 R CA 1.597 57.693 56.100 -0.007 0.000 0.960 165 R CB -1.269 29.046 30.300 0.024 0.000 0.858 165 R HN 0.470 nan 8.270 nan 0.000 0.439 166 P HA -0.071 nan 4.420 nan 0.000 0.217 166 P C 1.411 178.722 177.300 0.018 0.000 1.150 166 P CA 0.907 64.018 63.100 0.017 0.000 0.832 166 P CB 0.059 31.765 31.700 0.010 0.000 0.787 167 V N -0.722 119.178 119.914 -0.023 0.000 2.427 167 V HA -0.259 3.862 4.120 0.001 0.000 0.248 167 V C 2.481 178.554 176.094 -0.034 0.000 1.051 167 V CA 1.798 64.078 62.300 -0.032 0.000 1.048 167 V CB -1.488 30.271 31.823 -0.106 0.000 0.666 167 V HN 0.209 nan 8.190 nan 0.000 0.456 168 c N 0.081 118.625 118.600 -0.094 0.000 2.413 168 c HA -0.173 4.397 4.570 0.001 0.000 0.277 168 c C 2.764 177.000 174.090 0.243 0.000 1.228 168 c CA 1.063 57.393 56.329 0.002 0.000 1.731 168 c CB -1.000 41.490 42.510 -0.033 0.000 2.042 168 c HN 0.534 nan 8.230 nan 0.000 0.468 169 K N 0.580 121.085 120.400 0.175 0.000 2.097 169 K HA -0.146 4.175 4.320 0.001 0.000 0.206 169 K C 1.195 177.886 176.600 0.152 0.000 1.049 169 K CA 1.507 57.896 56.287 0.170 0.000 0.933 169 K CB -0.328 32.239 32.500 0.112 0.000 0.717 169 K HN 0.462 nan 8.250 nan 0.000 0.442 170 D N 0.089 120.567 120.400 0.130 0.000 2.363 170 D HA -0.056 4.585 4.640 0.001 0.000 0.226 170 D C 1.401 177.795 176.300 0.156 0.000 1.020 170 D CA 0.682 54.754 54.000 0.120 0.000 0.892 170 D CB 0.169 41.025 40.800 0.093 0.000 0.900 170 D HN 0.180 nan 8.370 nan 0.000 0.531 171 S N -1.787 114.047 115.700 0.223 0.000 2.540 171 S HA 0.141 4.611 4.470 0.001 0.000 0.218 171 S C 0.748 175.486 174.600 0.229 0.000 0.977 171 S CA -0.307 58.049 58.200 0.260 0.000 0.918 171 S CB 0.689 64.145 63.200 0.427 0.000 0.806 171 S HN 0.042 nan 8.310 nan 0.000 0.496 172 T N 0.209 114.883 114.554 0.201 0.000 2.853 172 T HA 0.458 4.808 4.350 0.001 0.000 0.311 172 T C -0.185 174.578 174.700 0.104 0.000 1.307 172 T CA -0.766 61.435 62.100 0.169 0.000 1.019 172 T CB 1.498 70.500 68.868 0.223 0.000 1.264 172 T HN 0.145 nan 8.240 nan 0.000 0.497 173 R N 1.242 121.779 120.500 0.063 0.000 2.246 173 R HA 0.272 4.613 4.340 0.001 0.000 0.199 173 R C 0.699 176.992 176.300 -0.013 0.000 0.984 173 R CA -0.007 56.106 56.100 0.022 0.000 1.015 173 R CB 0.067 30.369 30.300 0.003 0.000 0.930 173 R HN 0.438 nan 8.270 nan 0.000 0.475 174 I N 2.447 123.001 120.570 -0.027 0.000 2.648 174 I HA -0.022 4.148 4.170 0.001 0.000 0.284 174 I C 0.865 176.940 176.117 -0.069 0.000 1.153 174 I CA -0.051 61.177 61.300 -0.119 0.000 1.426 174 I CB 0.310 38.133 38.000 -0.295 0.000 1.381 174 I HN 0.080 nan 8.210 nan 0.000 0.571 175 R N 6.571 127.012 120.500 -0.099 0.000 2.343 175 R HA 0.172 4.513 4.340 0.001 0.000 0.326 175 R C -0.676 175.609 176.300 -0.026 0.000 1.055 175 R CA -0.481 55.588 56.100 -0.053 0.000 0.961 175 R CB 0.237 30.495 30.300 -0.070 0.000 0.978 175 R HN 0.359 nan 8.270 nan 0.000 0.443 176 I N 4.906 125.502 120.570 0.044 0.000 2.395 176 I HA 0.094 4.264 4.170 0.001 0.000 0.289 176 I C 1.062 177.238 176.117 0.098 0.000 1.023 176 I CA -0.032 61.337 61.300 0.115 0.000 1.350 176 I CB 0.969 39.089 38.000 0.199 0.000 1.409 176 I HN 0.699 nan 8.210 nan 0.000 0.507 177 T N 0.744 115.364 114.554 0.111 0.000 2.948 177 T HA 0.337 4.688 4.350 0.001 0.000 0.285 177 T C 0.649 175.413 174.700 0.107 0.000 1.019 177 T CA -0.653 61.493 62.100 0.077 0.000 1.013 177 T CB 1.603 70.496 68.868 0.041 0.000 1.117 177 T HN 0.419 nan 8.240 nan 0.000 0.533 178 D N 0.389 120.826 120.400 0.062 0.000 2.350 178 D HA -0.023 4.618 4.640 0.001 0.000 0.216 178 D C 1.010 177.335 176.300 0.042 0.000 0.968 178 D CA 0.654 54.683 54.000 0.050 0.000 0.894 178 D CB -0.134 40.663 40.800 -0.005 0.000 0.909 178 D HN 0.485 nan 8.370 nan 0.000 0.520 179 N N -0.091 118.649 118.700 0.066 0.000 2.313 179 N HA 0.099 4.840 4.740 0.001 0.000 0.207 179 N C 0.101 175.749 175.510 0.229 0.000 1.141 179 N CA 0.191 53.298 53.050 0.095 0.000 0.830 179 N CB 0.588 39.090 38.487 0.025 0.000 1.008 179 N HN 0.266 nan 8.380 nan 0.000 0.481 180 M N 0.222 119.986 119.600 0.274 0.000 2.619 180 M HA 0.500 4.981 4.480 0.001 0.000 0.297 180 M C -1.209 175.292 176.300 0.334 0.000 1.229 180 M CA -1.057 54.407 55.300 0.274 0.000 0.860 180 M CB 2.532 35.336 32.600 0.339 0.000 1.741 180 M HN -0.053 nan 8.290 nan 0.000 0.462 181 F N -0.080 119.951 119.950 0.136 0.000 2.645 181 F HA 0.883 5.411 4.527 0.001 0.000 0.310 181 F C -1.071 174.598 175.800 -0.218 0.000 1.102 181 F CA -1.526 56.448 58.000 -0.044 0.000 0.952 181 F CB 0.794 39.702 39.000 -0.153 0.000 1.326 181 F HN 0.851 nan 8.300 nan 0.000 0.456 182 c N 1.757 120.206 118.600 -0.252 0.000 2.667 182 c HA 1.031 5.602 4.570 0.001 0.000 0.323 182 c C -0.480 173.454 174.090 -0.260 0.000 1.214 182 c CA -0.020 55.936 56.329 -0.622 0.000 1.721 182 c CB 0.740 42.403 42.510 -1.412 0.000 2.275 182 c HN 1.558 nan 8.230 nan 0.000 0.491 183 A N 1.443 124.178 122.820 -0.141 0.000 2.515 183 A HA 0.750 5.071 4.320 0.001 0.000 0.298 183 A C -1.429 176.220 177.584 0.108 0.000 1.059 183 A CA -0.528 51.482 52.037 -0.045 0.000 0.698 183 A CB 0.675 19.639 19.000 -0.060 0.000 1.289 183 A HN 0.920 nan 8.150 nan 0.000 0.404 184 Y N 1.094 121.517 120.300 0.206 0.000 2.326 184 Y HA 0.225 4.776 4.550 0.001 0.000 0.333 184 Y C 1.532 177.548 175.900 0.193 0.000 1.240 184 Y CA 0.127 58.331 58.100 0.173 0.000 1.365 184 Y CB 1.186 39.702 38.460 0.094 0.000 1.289 184 Y HN 0.755 nan 8.280 nan 0.000 0.548 185 K N 1.245 121.874 120.400 0.381 0.000 2.366 185 K HA -0.017 4.304 4.320 0.001 0.000 0.198 185 K C 0.080 176.768 176.600 0.147 0.000 1.044 185 K CA 0.267 56.713 56.287 0.266 0.000 0.973 185 K CB -0.005 32.642 32.500 0.245 0.000 0.767 185 K HN 0.580 nan 8.250 nan 0.000 0.475 186 K N 1.281 121.486 120.400 -0.325 0.000 2.406 186 K HA -0.270 4.051 4.320 0.001 0.000 0.443 186 K C 0.128 176.490 176.600 -0.397 0.000 2.139 186 K CA 1.327 57.313 56.287 -0.503 0.000 1.603 186 K CB -0.116 31.768 32.500 -1.027 0.000 0.989 186 K HN 0.402 nan 8.250 nan 0.000 0.477 187 R N -0.621 119.789 120.500 -0.150 0.000 2.962 187 R HA 0.798 5.139 4.340 0.001 0.000 0.256 187 R C -0.357 176.089 176.300 0.243 0.000 1.199 187 R CA -0.702 55.474 56.100 0.126 0.000 1.012 187 R CB 1.577 31.909 30.300 0.055 0.000 1.289 187 R HN 0.902 nan 8.270 nan 0.000 0.462 188 G N 0.139 109.059 108.800 0.199 0.000 2.316 188 G HA2 0.313 4.274 3.960 0.001 0.000 0.468 188 G HA3 0.313 4.274 3.960 0.001 0.000 0.468 188 G C -2.092 172.901 174.900 0.155 0.000 1.523 188 G CA -0.152 45.051 45.100 0.172 0.000 0.972 188 G HN 0.766 nan 8.290 nan 0.000 0.667 189 D N -0.898 119.578 120.400 0.126 0.000 2.755 189 D HA 0.738 5.379 4.640 0.001 0.000 0.277 189 D C 0.367 176.737 176.300 0.116 0.000 1.261 189 D CA 0.675 54.749 54.000 0.124 0.000 0.759 189 D CB 1.468 42.317 40.800 0.082 0.000 1.279 189 D HN 1.221 nan 8.370 nan 0.000 0.420 190 A N -0.007 122.886 122.820 0.122 0.000 2.249 190 A HA 0.754 5.074 4.320 0.001 0.000 0.281 190 A C 0.004 177.630 177.584 0.070 0.000 1.127 190 A CA -0.077 52.020 52.037 0.100 0.000 0.833 190 A CB 0.626 19.682 19.000 0.093 0.000 1.140 190 A HN 0.700 nan 8.150 nan 0.000 0.502 191 c N -1.653 116.992 118.600 0.074 0.000 3.314 191 c HA 0.481 5.052 4.570 0.001 0.000 0.344 191 c C -0.235 173.910 174.090 0.090 0.000 1.461 191 c CA -0.569 55.805 56.329 0.074 0.000 1.249 191 c CB 0.799 43.351 42.510 0.069 0.000 1.632 191 c HN 1.029 nan 8.230 nan 0.000 0.452 192 E N 0.285 120.538 120.200 0.089 0.000 2.652 192 E HA 0.320 4.671 4.350 0.001 0.000 0.255 192 E C 1.108 177.777 176.600 0.115 0.000 0.952 192 E CA 1.723 58.183 56.400 0.101 0.000 0.947 192 E CB 0.059 29.809 29.700 0.083 0.000 0.912 192 E HN 1.403 nan 8.360 nan 0.000 0.489 193 G N 4.568 113.450 108.800 0.136 0.000 2.279 193 G HA2 -0.249 3.712 3.960 0.001 0.000 0.223 193 G HA3 -0.249 3.712 3.960 0.001 0.000 0.223 193 G C 0.687 175.693 174.900 0.177 0.000 1.015 193 G CA 0.261 45.453 45.100 0.153 0.000 0.621 193 G HN 0.660 nan 8.290 nan 0.000 0.506 194 D N 1.252 121.745 120.400 0.154 0.000 2.317 194 D HA 0.170 4.810 4.640 0.001 0.000 0.211 194 D C 1.494 177.885 176.300 0.151 0.000 0.966 194 D CA 0.860 54.948 54.000 0.147 0.000 0.876 194 D CB -0.038 40.831 40.800 0.116 0.000 0.927 194 D HN 0.386 nan 8.370 nan 0.000 0.519 195 S N -0.657 115.139 115.700 0.160 0.000 2.561 195 S HA 0.250 4.721 4.470 0.001 0.000 0.294 195 S C 1.596 176.254 174.600 0.096 0.000 1.294 195 S CA 0.883 59.177 58.200 0.157 0.000 1.055 195 S CB 0.823 64.175 63.200 0.253 0.000 0.819 195 S HN 0.484 nan 8.310 nan 0.000 0.503 196 G N 2.037 110.879 108.800 0.069 0.000 2.267 196 G HA2 -0.213 3.748 3.960 0.001 0.000 0.257 196 G HA3 -0.213 3.748 3.960 0.001 0.000 0.257 196 G C 0.471 175.456 174.900 0.141 0.000 0.998 196 G CA 0.097 45.237 45.100 0.066 0.000 0.620 196 G HN 1.152 nan 8.290 nan 0.000 0.529 197 G N 0.860 109.759 108.800 0.165 0.000 2.667 197 G HA2 0.547 4.508 3.960 0.001 0.000 0.250 197 G HA3 0.547 4.508 3.960 0.001 0.000 0.250 197 G C -2.018 173.018 174.900 0.226 0.000 1.212 197 G CA -0.080 45.134 45.100 0.189 0.000 0.874 197 G HN 0.393 nan 8.290 nan 0.000 0.561 198 P HA 0.316 nan 4.420 nan 0.000 0.292 198 P C -1.385 176.090 177.300 0.292 0.000 1.283 198 P CA -0.637 62.614 63.100 0.252 0.000 0.835 198 P CB 1.508 33.331 31.700 0.205 0.000 1.017 199 F N 4.651 124.704 119.950 0.173 0.000 2.385 199 F HA 0.422 4.950 4.527 0.001 0.000 0.360 199 F C -0.406 175.465 175.800 0.119 0.000 1.122 199 F CA -0.481 57.578 58.000 0.098 0.000 1.090 199 F CB 0.795 39.774 39.000 -0.035 0.000 1.150 199 F HN 0.184 nan 8.300 nan 0.000 0.472 200 V N 4.567 124.377 119.914 -0.174 0.000 2.960 200 V HA 0.726 4.847 4.120 0.001 0.000 0.315 200 V C -0.814 175.288 176.094 0.013 0.000 1.087 200 V CA -0.964 61.359 62.300 0.039 0.000 0.982 200 V CB 2.113 34.026 31.823 0.150 0.000 1.039 200 V HN 0.844 nan 8.190 nan 0.000 0.437 201 M N 2.596 122.299 119.600 0.171 0.000 2.446 201 M HA 0.531 5.012 4.480 0.001 0.000 0.294 201 M C -0.908 175.346 176.300 -0.076 0.000 1.158 201 M CA -0.557 54.775 55.300 0.053 0.000 0.899 201 M CB 2.758 35.372 32.600 0.022 0.000 1.687 201 M HN 0.787 nan 8.290 nan 0.000 0.455 202 K N 1.357 121.446 120.400 -0.519 0.000 2.253 202 K HA 0.361 4.682 4.320 0.001 0.000 0.277 202 K C 0.256 176.614 176.600 -0.404 0.000 1.053 202 K CA -0.100 55.649 56.287 -0.897 0.000 0.892 202 K CB 1.507 33.080 32.500 -1.545 0.000 1.102 202 K HN 0.771 nan 8.250 nan 0.000 0.469 203 S N 3.726 119.307 115.700 -0.199 0.000 2.154 203 S HA -0.165 4.306 4.470 0.001 0.000 0.154 203 S C 0.829 175.339 174.600 -0.150 0.000 1.392 203 S CA 1.388 59.519 58.200 -0.115 0.000 2.418 203 S CB -0.239 62.968 63.200 0.013 0.000 0.325 203 S HN 1.023 nan 8.310 nan 0.000 0.348 204 N N 1.570 120.261 118.700 -0.015 0.000 2.231 204 N HA -0.320 4.420 4.740 0.001 0.000 0.232 204 N C -0.082 175.421 175.510 -0.011 0.000 1.357 204 N CA 1.777 54.830 53.050 0.006 0.000 0.795 204 N CB -2.379 36.137 38.487 0.049 0.000 1.266 204 N HN 0.641 nan 8.380 nan 0.000 0.616 205 N N -2.542 116.124 118.700 -0.058 0.000 2.753 205 N HA -0.226 4.514 4.740 0.001 0.000 0.251 205 N C -0.672 174.756 175.510 -0.136 0.000 1.097 205 N CA 1.383 54.366 53.050 -0.113 0.000 0.786 205 N CB -1.186 37.261 38.487 -0.067 0.000 1.137 205 N HN 0.686 nan 8.380 nan 0.000 0.566 206 R N -0.818 119.633 120.500 -0.083 0.000 2.457 206 R HA 0.326 4.666 4.340 0.001 0.000 0.284 206 R C -0.232 175.937 176.300 -0.218 0.000 1.024 206 R CA -0.537 55.495 56.100 -0.114 0.000 1.025 206 R CB 0.570 30.772 30.300 -0.163 0.000 1.063 206 R HN 0.101 nan 8.270 nan 0.000 0.493 207 W N 1.959 123.156 121.300 -0.173 0.000 2.272 207 W HA 0.228 4.888 4.660 0.001 0.000 0.318 207 W C -0.395 175.844 176.519 -0.467 0.000 1.255 207 W CA 0.163 57.380 57.345 -0.214 0.000 1.200 207 W CB 0.460 29.773 29.460 -0.245 0.000 1.170 207 W HN 0.405 nan 8.180 nan 0.000 0.549 208 Y N 1.230 121.529 120.300 -0.002 0.000 2.409 208 Y HA 0.194 4.744 4.550 0.001 0.000 0.343 208 Y C 0.114 175.999 175.900 -0.026 0.000 0.973 208 Y CA -1.342 56.729 58.100 -0.047 0.000 1.064 208 Y CB 1.857 40.298 38.460 -0.032 0.000 1.207 208 Y HN 0.312 nan 8.280 nan 0.000 0.452 209 Q N 3.554 123.403 119.800 0.081 0.000 2.361 209 Q HA 0.184 4.525 4.340 0.001 0.000 0.250 209 Q C 0.031 176.168 176.000 0.228 0.000 1.023 209 Q CA -0.308 55.561 55.803 0.110 0.000 0.915 209 Q CB 0.621 29.385 28.738 0.043 0.000 1.238 209 Q HN 0.762 nan 8.270 nan 0.000 0.451 210 M N 2.067 121.849 119.600 0.304 0.000 2.466 210 M HA 0.272 4.753 4.480 0.001 0.000 0.265 210 M C 0.744 177.288 176.300 0.406 0.000 1.122 210 M CA 0.596 56.073 55.300 0.295 0.000 1.157 210 M CB 0.039 32.776 32.600 0.228 0.000 1.352 210 M HN 0.580 nan 8.290 nan 0.000 0.464 211 G N 0.183 109.288 108.800 0.509 0.000 2.642 211 G HA2 0.733 4.694 3.960 0.001 0.000 0.293 211 G HA3 0.733 4.694 3.960 0.001 0.000 0.293 211 G C -1.379 173.739 174.900 0.363 0.000 1.341 211 G CA -0.575 44.773 45.100 0.415 0.000 0.916 211 G HN 0.124 nan 8.290 nan 0.000 0.474 212 I N 0.605 121.348 120.570 0.288 0.000 2.433 212 I HA 0.261 4.432 4.170 0.001 0.000 0.292 212 I C 0.062 176.330 176.117 0.250 0.000 1.001 212 I CA -1.082 60.376 61.300 0.263 0.000 1.119 212 I CB 2.323 40.435 38.000 0.187 0.000 1.289 212 I HN 0.110 nan 8.210 nan 0.000 0.438 213 V N 5.016 125.081 119.914 0.252 0.000 2.509 213 V HA -0.040 4.080 4.120 0.001 0.000 0.297 213 V C 0.847 176.955 176.094 0.023 0.000 1.014 213 V CA 0.761 63.083 62.300 0.035 0.000 1.127 213 V CB 0.767 32.656 31.823 0.110 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 4.937 120.576 115.700 -0.102 0.000 3.066 214 S HA 0.343 4.814 4.470 0.001 0.000 0.235 214 S C -0.069 174.717 174.600 0.311 0.000 0.995 214 S CA 0.026 58.344 58.200 0.197 0.000 0.835 214 S CB 0.537 63.874 63.200 0.229 0.000 0.814 214 S HN 0.882 nan 8.310 nan 0.000 0.594 215 W N -0.174 121.097 121.300 -0.049 0.000 2.959 215 W HA 0.640 5.301 4.660 0.001 0.000 0.358 215 W C -0.739 175.788 176.519 0.013 0.000 1.228 215 W CA -0.648 56.666 57.345 -0.050 0.000 1.183 215 W CB 0.392 29.794 29.460 -0.097 0.000 1.467 215 W HN 0.531 nan 8.180 nan 0.000 0.578 216 G N 0.621 109.602 108.800 0.302 0.000 2.616 216 G HA2 0.448 4.409 3.960 0.001 0.000 0.294 216 G HA3 0.448 4.409 3.960 0.001 0.000 0.294 216 G C -1.802 173.261 174.900 0.271 0.000 1.489 216 G CA -0.858 44.351 45.100 0.183 0.000 0.836 216 G HN 0.466 nan 8.290 nan 0.000 0.527 220 c N 0.928 119.553 118.600 0.042 0.000 3.114 220 c HA 0.770 5.341 4.570 0.001 0.000 0.215 220 c C 0.262 174.369 174.090 0.030 0.000 1.759 220 c CA -0.534 55.819 56.329 0.040 0.000 1.455 220 c CB -1.617 40.921 42.510 0.047 0.000 2.528 220 c HN 0.551 nan 8.230 nan 0.000 0.511 221 R N 0.433 120.920 120.500 -0.023 0.000 3.329 221 R HA 0.111 4.452 4.340 0.001 0.000 0.251 221 R C -2.131 174.119 176.300 -0.082 0.000 1.023 221 R CA -0.593 55.487 56.100 -0.033 0.000 1.009 221 R CB 0.821 31.110 30.300 -0.017 0.000 1.250 221 R HN 0.204 nan 8.270 nan 0.000 0.518 222 D N 0.748 121.113 120.400 -0.060 0.000 2.450 222 D HA 0.202 4.842 4.640 0.001 0.000 0.247 222 D C 1.412 177.647 176.300 -0.107 0.000 1.162 222 D CA 2.060 56.015 54.000 -0.075 0.000 0.879 222 D CB 0.832 41.614 40.800 -0.030 0.000 1.163 222 D HN 0.782 nan 8.370 nan 0.000 0.472 223 G N 1.884 110.570 108.800 -0.190 0.000 2.179 223 G HA2 -0.248 3.712 3.960 0.001 0.000 0.260 223 G HA3 -0.248 3.712 3.960 0.001 0.000 0.260 223 G C 0.400 175.136 174.900 -0.273 0.000 0.977 223 G CA 0.141 45.141 45.100 -0.167 0.000 0.641 223 G HN 0.428 nan 8.290 nan 0.000 0.533 224 K N -0.638 119.510 120.400 -0.420 0.000 2.281 224 K HA 0.784 5.105 4.320 0.001 0.000 0.242 224 K C -0.848 175.367 176.600 -0.641 0.000 0.971 224 K CA -0.618 55.485 56.287 -0.307 0.000 0.834 224 K CB 1.717 34.173 32.500 -0.074 0.000 1.181 224 K HN 0.216 nan 8.250 nan 0.000 0.435 225 Y N -1.603 118.706 120.300 0.015 0.000 2.588 225 Y HA 0.404 4.955 4.550 0.001 0.000 0.343 225 Y C 0.677 176.454 175.900 -0.205 0.000 1.065 225 Y CA -1.189 56.839 58.100 -0.120 0.000 1.038 225 Y CB 1.879 40.180 38.460 -0.265 0.000 1.297 225 Y HN 0.694 nan 8.280 nan 0.000 0.467 226 G N 0.889 109.655 108.800 -0.057 0.000 2.444 226 G HA2 0.472 4.433 3.960 0.001 0.000 0.268 226 G HA3 0.472 4.433 3.960 0.001 0.000 0.268 226 G C -1.489 173.053 174.900 -0.596 0.000 1.203 226 G CA -0.125 44.825 45.100 -0.250 0.000 0.835 226 G HN 0.319 nan 8.290 nan 0.000 0.543 227 F N 0.142 119.550 119.950 -0.903 0.000 2.480 227 F HA 0.577 5.105 4.527 0.001 0.000 0.329 227 F C -0.485 174.688 175.800 -1.045 0.000 1.091 227 F CA -0.440 56.989 58.000 -0.952 0.000 0.972 227 F CB 2.178 40.273 39.000 -1.509 0.000 1.150 227 F HN 0.327 nan 8.300 nan 0.000 0.467 228 Y N -0.181 119.768 120.300 -0.584 0.000 2.477 228 Y HA 0.409 4.960 4.550 0.001 0.000 0.347 228 Y C 0.082 175.715 175.900 -0.445 0.000 0.981 228 Y CA -1.401 56.337 58.100 -0.603 0.000 1.033 228 Y CB 1.750 39.520 38.460 -1.150 0.000 1.245 228 Y HN 0.405 nan 8.280 nan 0.000 0.455 229 T N 2.631 117.182 114.554 -0.005 0.000 2.870 229 T HA -0.032 4.319 4.350 0.001 0.000 0.300 229 T C -0.206 174.609 174.700 0.191 0.000 0.989 229 T CA -0.093 62.075 62.100 0.113 0.000 1.139 229 T CB -0.153 68.804 68.868 0.147 0.000 0.920 229 T HN 0.463 nan 8.240 nan 0.000 0.537 230 H N 4.444 123.625 119.070 0.184 0.000 3.157 230 H HA 0.150 4.706 4.556 0.001 0.000 0.260 230 H C 1.019 176.497 175.328 0.250 0.000 1.232 230 H CA -0.485 55.764 56.048 0.336 0.000 1.488 230 H CB -0.001 29.939 29.762 0.297 0.000 1.548 230 H HN 0.392 nan 8.280 nan 0.000 0.487 231 V N 6.034 126.203 119.914 0.425 0.000 2.287 231 V HA -0.300 3.821 4.120 0.001 0.000 0.248 231 V C 2.229 178.535 176.094 0.352 0.000 1.053 231 V CA 2.005 64.512 62.300 0.344 0.000 1.027 231 V CB -0.908 31.093 31.823 0.296 0.000 0.646 231 V HN 0.638 nan 8.190 nan 0.000 0.447 232 F N 1.176 121.342 119.950 0.360 0.000 2.216 232 F HA -0.120 4.407 4.527 0.001 0.000 0.300 232 F C 2.492 178.406 175.800 0.190 0.000 1.085 232 F CA 1.460 59.614 58.000 0.258 0.000 1.326 232 F CB -0.273 38.854 39.000 0.211 0.000 1.027 232 F HN -0.054 nan 8.300 nan 0.000 0.497 233 R N 0.512 120.939 120.500 -0.121 0.000 2.241 233 R HA -0.014 4.326 4.340 0.001 0.000 0.224 233 R C 1.406 177.572 176.300 -0.224 0.000 1.101 233 R CA 0.939 56.829 56.100 -0.352 0.000 0.995 233 R CB -0.599 29.481 30.300 -0.367 0.000 0.870 233 R HN 0.397 nan 8.270 nan 0.000 0.463 234 L N -0.249 120.933 121.223 -0.068 0.000 2.910 234 L HA 0.206 4.547 4.340 0.001 0.000 0.252 234 L C 1.876 178.823 176.870 0.128 0.000 1.195 234 L CA -0.126 54.759 54.840 0.075 0.000 1.003 234 L CB 0.203 42.351 42.059 0.148 0.000 1.328 234 L HN -0.086 nan 8.230 nan 0.000 0.540 235 K N 1.717 122.079 120.400 -0.064 0.000 2.148 235 K HA -0.176 4.144 4.320 0.001 0.000 0.204 235 K C 2.174 178.770 176.600 -0.006 0.000 1.050 235 K CA 1.252 57.526 56.287 -0.022 0.000 0.942 235 K CB 0.199 32.666 32.500 -0.056 0.000 0.724 235 K HN 0.356 nan 8.250 nan 0.000 0.446 236 K N -0.648 119.741 120.400 -0.018 0.000 2.147 236 K HA -0.199 4.122 4.320 0.001 0.000 0.205 236 K C 1.925 178.553 176.600 0.046 0.000 1.049 236 K CA 1.339 57.629 56.287 0.005 0.000 0.936 236 K CB -0.471 32.033 32.500 0.007 0.000 0.722 236 K HN 0.253 nan 8.250 nan 0.000 0.446 237 W N 2.042 123.323 121.300 -0.032 0.000 2.409 237 W HA 0.015 4.676 4.660 0.001 0.000 0.299 237 W C 1.625 178.101 176.519 -0.073 0.000 1.203 237 W CA 1.125 58.446 57.345 -0.040 0.000 1.298 237 W CB -0.103 29.370 29.460 0.022 0.000 1.127 237 W HN -0.058 nan 8.180 nan 0.000 0.528 238 I N 0.570 121.066 120.570 -0.123 0.000 2.127 238 I HA -0.356 3.815 4.170 0.001 0.000 0.241 238 I C 2.520 178.353 176.117 -0.473 0.000 1.075 238 I CA 1.861 62.922 61.300 -0.398 0.000 1.334 238 I CB -0.817 37.130 38.000 -0.089 0.000 1.040 238 I HN 0.028 nan 8.210 nan 0.000 0.405 239 Q N 1.181 120.816 119.800 -0.275 0.000 2.124 239 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 239 Q C 2.062 177.873 176.000 -0.315 0.000 0.977 239 Q CA 1.720 57.370 55.803 -0.254 0.000 0.850 239 Q CB -0.214 28.444 28.738 -0.132 0.000 0.901 239 Q HN 0.332 nan 8.270 nan 0.000 0.429 240 K N -0.956 119.252 120.400 -0.319 0.000 2.009 240 K HA -0.144 4.177 4.320 0.001 0.000 0.210 240 K C 1.817 178.162 176.600 -0.426 0.000 1.049 240 K CA 1.720 57.820 56.287 -0.312 0.000 0.929 240 K CB -0.205 32.153 32.500 -0.236 0.000 0.714 240 K HN 0.126 nan 8.250 nan 0.000 0.440 241 V N 1.532 121.064 119.914 -0.637 0.000 2.343 241 V HA -0.251 3.870 4.120 0.001 0.000 0.247 241 V C 2.326 178.057 176.094 -0.605 0.000 1.051 241 V CA 1.829 63.745 62.300 -0.640 0.000 1.036 241 V CB -0.341 30.857 31.823 -1.042 0.000 0.654 241 V HN 0.348 nan 8.190 nan 0.000 0.451 242 I N 0.182 120.287 120.570 -0.775 0.000 2.226 242 I HA -0.217 3.954 4.170 0.001 0.000 0.245 242 I C 2.147 178.063 176.117 -0.334 0.000 1.100 242 I CA 1.575 62.424 61.300 -0.752 0.000 1.374 242 I CB -0.455 37.041 38.000 -0.840 0.000 1.057 242 I HN 0.322 nan 8.210 nan 0.000 0.413 243 D N 0.026 120.244 120.400 -0.304 0.000 2.269 243 D HA -0.191 4.450 4.640 0.001 0.000 0.208 243 D C 2.001 178.165 176.300 -0.228 0.000 0.963 243 D CA 0.866 54.742 54.000 -0.205 0.000 0.864 243 D CB -0.084 40.606 40.800 -0.183 0.000 0.936 243 D HN 0.450 nan 8.370 nan 0.000 0.505 244 Q N -0.882 118.701 119.800 -0.362 0.000 2.134 244 Q HA -0.006 4.335 4.340 0.001 0.000 0.195 244 Q C 0.953 176.601 176.000 -0.586 0.000 0.958 244 Q CA 0.763 56.213 55.803 -0.588 0.000 0.840 244 Q CB 0.150 28.314 28.738 -0.957 0.000 0.918 244 Q HN 0.229 nan 8.270 nan 0.000 0.467 245 F N -0.491 119.455 119.950 -0.006 0.000 2.678 245 F HA 0.396 4.924 4.527 0.001 0.000 0.305 245 F C 0.870 176.813 175.800 0.238 0.000 1.090 245 F CA -0.224 57.855 58.000 0.131 0.000 1.272 245 F CB 0.977 40.098 39.000 0.203 0.000 1.060 245 F HN 0.034 nan 8.300 nan 0.000 0.576 246 G N 0.000 109.005 108.800 0.342 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 246 G CA 0.000 45.326 45.100 0.376 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925