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 1xhu_1_D DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVK RPKSGTLSGH AAGEPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NISKSAQAPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.470 174.600 -0.216 0.000 1.055 2 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 2 S CB 0.000 63.289 63.200 0.149 0.000 0.593 3 F N 1.524 121.560 119.950 0.143 0.000 2.728 3 F HA 0.461 4.988 4.527 -0.000 0.000 0.314 3 F C 1.505 177.329 175.800 0.041 0.000 1.094 3 F CA -0.359 57.690 58.000 0.082 0.000 1.217 3 F CB -0.070 38.962 39.000 0.055 0.000 1.056 3 F HN 0.472 nan 8.300 nan 0.000 0.577 4 I N 0.278 120.953 120.570 0.174 0.000 2.339 4 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 4 I C 2.700 178.756 176.117 -0.102 0.000 1.096 4 I CA 1.197 62.540 61.300 0.072 0.000 1.408 4 I CB -1.096 36.971 38.000 0.112 0.000 1.092 4 I HN 0.034 nan 8.210 nan 0.000 0.423 5 K N 1.729 121.948 120.400 -0.301 0.000 2.034 5 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 5 K C 0.286 176.851 176.600 -0.059 0.000 1.051 5 K CA 2.334 58.404 56.287 -0.361 0.000 0.931 5 K CB -2.740 29.625 32.500 -0.225 0.000 0.715 5 K HN 0.315 nan 8.250 nan 0.000 0.446 6 P HA -0.170 nan 4.420 nan 0.000 0.217 6 P C 1.274 178.609 177.300 0.058 0.000 1.151 6 P CA 1.744 64.876 63.100 0.054 0.000 0.849 6 P CB -0.104 31.650 31.700 0.089 0.000 0.787 7 I N -6.652 113.959 120.570 0.068 0.000 4.025 7 I HA 0.217 4.387 4.170 -0.000 0.000 0.336 7 I C 1.769 177.949 176.117 0.104 0.000 1.390 7 I CA -0.297 61.052 61.300 0.081 0.000 1.099 7 I CB -0.435 37.610 38.000 0.076 0.000 1.049 7 I HN -0.248 nan 8.210 nan 0.000 0.394 8 Y N 3.196 123.448 120.300 -0.080 0.000 2.081 8 Y HA -0.352 4.198 4.550 -0.000 0.000 0.280 8 Y C 2.593 178.469 175.900 -0.041 0.000 1.163 8 Y CA 2.670 60.694 58.100 -0.126 0.000 1.135 8 Y CB -0.387 37.881 38.460 -0.319 0.000 0.970 8 Y HN 0.510 nan 8.280 nan 0.000 0.498 9 Q N -0.070 119.678 119.800 -0.086 0.000 2.197 9 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 9 Q C 1.536 177.439 176.000 -0.162 0.000 0.993 9 Q CA 2.089 57.805 55.803 -0.145 0.000 0.883 9 Q CB -0.868 27.854 28.738 -0.026 0.000 0.916 9 Q HN 0.612 nan 8.270 nan 0.000 0.418 10 D N 0.978 121.336 120.400 -0.069 0.000 2.087 10 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 10 D C 2.146 178.356 176.300 -0.151 0.000 0.980 10 D CA 0.854 54.840 54.000 -0.024 0.000 0.849 10 D CB -0.161 40.743 40.800 0.173 0.000 1.001 10 D HN 0.208 nan 8.370 nan 0.000 0.452 11 I N 1.848 122.414 120.570 -0.007 0.000 2.248 11 I HA -0.372 3.798 4.170 -0.000 0.000 0.248 11 I C 2.408 178.358 176.117 -0.278 0.000 1.107 11 I CA 1.985 63.201 61.300 -0.140 0.000 1.373 11 I CB -0.405 37.749 38.000 0.258 0.000 1.055 11 I HN -0.008 nan 8.210 nan 0.000 0.418 12 N N 0.100 118.548 118.700 -0.420 0.000 2.205 12 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 12 N C 1.879 177.222 175.510 -0.278 0.000 1.015 12 N CA 2.034 54.788 53.050 -0.492 0.000 0.862 12 N CB -0.899 37.033 38.487 -0.925 0.000 0.986 12 N HN 0.724 nan 8.380 nan 0.000 0.429 13 S N -0.189 115.354 115.700 -0.261 0.000 2.371 13 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 13 S C 1.946 176.425 174.600 -0.201 0.000 1.040 13 S CA 1.053 59.141 58.200 -0.188 0.000 0.958 13 S CB -0.375 62.730 63.200 -0.159 0.000 0.860 13 S HN 0.363 nan 8.310 nan 0.000 0.487 14 I N 2.541 122.918 120.570 -0.322 0.000 2.315 14 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 14 I C 2.405 178.385 176.117 -0.229 0.000 1.125 14 I CA 1.064 62.141 61.300 -0.373 0.000 1.392 14 I CB -0.638 36.865 38.000 -0.829 0.000 1.065 14 I HN 0.281 nan 8.210 nan 0.000 0.424 15 L N -0.179 120.933 121.223 -0.185 0.000 2.046 15 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 15 L C 0.982 177.864 176.870 0.021 0.000 1.077 15 L CA 0.816 55.635 54.840 -0.036 0.000 0.747 15 L CB -0.272 41.787 42.059 0.001 0.000 0.896 15 L HN 0.098 nan 8.230 nan 0.000 0.432 16 I N 0.123 120.680 120.570 -0.021 0.000 2.452 16 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 16 I C 1.037 177.161 176.117 0.011 0.000 1.079 16 I CA 0.591 61.895 61.300 0.008 0.000 1.387 16 I CB 0.630 38.620 38.000 -0.016 0.000 1.404 16 I HN 0.285 nan 8.210 nan 0.000 0.522 17 G N 3.687 112.518 108.800 0.052 0.000 2.273 17 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.162 17 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.162 17 G C 0.081 175.015 174.900 0.057 0.000 1.006 17 G CA -0.569 44.555 45.100 0.041 0.000 0.704 17 G HN 0.485 nan 8.290 nan 0.000 0.487 18 Q N 0.200 120.059 119.800 0.099 0.000 2.204 18 Q HA 0.887 5.227 4.340 -0.000 0.000 0.175 18 Q C 0.396 176.463 176.000 0.111 0.000 1.020 18 Q CA 0.804 56.658 55.803 0.085 0.000 1.078 18 Q CB 0.703 29.491 28.738 0.082 0.000 1.228 18 Q HN 1.089 nan 8.270 nan 0.000 0.550 19 K N -1.405 119.010 120.400 0.025 0.000 2.610 19 K HA 0.667 4.987 4.320 -0.000 0.000 0.278 19 K C -1.695 174.823 176.600 -0.138 0.000 0.964 19 K CA -0.223 56.070 56.287 0.011 0.000 0.859 19 K CB 0.728 33.252 32.500 0.041 0.000 1.434 19 K HN 0.880 nan 8.250 nan 0.000 0.410 20 V N -1.924 117.888 119.914 -0.170 0.000 2.568 20 V HA 0.817 4.937 4.120 -0.000 0.000 0.276 20 V C 0.211 176.233 176.094 -0.121 0.000 1.002 20 V CA -0.668 61.499 62.300 -0.222 0.000 0.879 20 V CB 0.299 31.856 31.823 -0.442 0.000 1.040 20 V HN 1.647 nan 8.190 nan 0.000 0.457 21 K N 3.482 123.843 120.400 -0.066 0.000 2.401 21 K HA 0.133 4.453 4.320 -0.000 0.000 0.267 21 K C 0.768 177.349 176.600 -0.032 0.000 1.140 21 K CA 0.911 57.182 56.287 -0.027 0.000 1.199 21 K CB -0.367 32.121 32.500 -0.019 0.000 0.822 21 K HN 1.360 nan 8.250 nan 0.000 0.488 22 R N 2.053 122.551 120.500 -0.003 0.000 2.598 22 R HA 0.023 4.363 4.340 -0.000 0.000 0.266 22 R C -2.258 174.037 176.300 -0.009 0.000 0.977 22 R CA -0.705 55.394 56.100 -0.001 0.000 1.097 22 R CB -1.076 29.255 30.300 0.052 0.000 0.911 22 R HN 0.511 nan 8.270 nan 0.000 0.419 23 P HA 0.012 nan 4.420 nan 0.000 0.253 23 P C -0.521 176.781 177.300 0.004 0.000 1.170 23 P CA 0.856 63.950 63.100 -0.010 0.000 0.806 23 P CB 0.010 31.707 31.700 -0.004 0.000 0.775 24 K N 2.628 123.029 120.400 0.000 0.000 2.453 24 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 24 K C 0.958 177.564 176.600 0.009 0.000 1.045 24 K CA 0.431 56.721 56.287 0.006 0.000 1.059 24 K CB -1.076 31.425 32.500 0.002 0.000 0.901 24 K HN 0.513 nan 8.250 nan 0.000 0.475 25 S N -0.183 115.525 115.700 0.014 0.000 3.698 25 S HA -0.114 4.356 4.470 -0.000 0.000 0.338 25 S C 0.704 175.314 174.600 0.017 0.000 1.089 25 S CA 0.800 59.009 58.200 0.015 0.000 0.991 25 S CB -1.610 61.596 63.200 0.011 0.000 0.909 25 S HN 1.743 nan 8.310 nan 0.000 0.485 26 G N 0.034 108.846 108.800 0.021 0.000 3.135 26 G HA2 0.818 4.778 3.960 -0.000 0.000 0.278 26 G HA3 0.818 4.778 3.960 -0.000 0.000 0.278 26 G C -0.389 174.533 174.900 0.036 0.000 1.302 26 G CA 0.186 45.301 45.100 0.025 0.000 0.880 26 G HN 0.713 nan 8.290 nan 0.000 0.574 27 T N -2.175 112.406 114.554 0.044 0.000 2.927 27 T HA 0.654 5.004 4.350 -0.000 0.000 0.286 27 T C -0.232 174.515 174.700 0.079 0.000 1.040 27 T CA -0.706 61.431 62.100 0.061 0.000 1.010 27 T CB 1.751 70.656 68.868 0.061 0.000 1.177 27 T HN 0.291 nan 8.240 nan 0.000 0.546 28 L N 2.105 123.395 121.223 0.112 0.000 2.935 28 L HA 0.501 4.841 4.340 -0.000 0.000 0.243 28 L C 0.102 177.096 176.870 0.208 0.000 1.313 28 L CA -0.392 54.553 54.840 0.176 0.000 0.969 28 L CB -0.030 42.170 42.059 0.236 0.000 1.320 28 L HN 0.998 nan 8.230 nan 0.000 0.511 29 S N -1.783 114.011 115.700 0.156 0.000 2.567 29 S HA 0.859 5.329 4.470 -0.000 0.000 0.270 29 S C 0.040 174.712 174.600 0.121 0.000 1.152 29 S CA -0.124 58.166 58.200 0.149 0.000 0.835 29 S CB 1.970 65.239 63.200 0.115 0.000 1.115 29 S HN 0.591 nan 8.310 nan 0.000 0.459 30 G N 1.738 110.603 108.800 0.108 0.000 2.547 30 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.271 30 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.271 30 G C 0.345 175.282 174.900 0.062 0.000 1.209 30 G CA 0.868 46.023 45.100 0.091 0.000 0.959 30 G HN 1.216 nan 8.290 nan 0.000 0.563 31 H N 0.635 119.728 119.070 0.038 0.000 2.421 31 H HA 0.325 4.881 4.556 -0.000 0.000 0.298 31 H C 2.324 177.664 175.328 0.020 0.000 1.087 31 H CA 1.980 58.044 56.048 0.028 0.000 1.330 31 H CB -0.171 29.601 29.762 0.016 0.000 1.388 31 H HN 0.840 nan 8.280 nan 0.000 0.526 32 A N -0.400 122.500 122.820 0.134 0.000 3.126 32 A HA 0.635 4.955 4.320 -0.000 0.000 0.268 32 A C 0.869 178.476 177.584 0.038 0.000 1.605 32 A CA 0.541 52.617 52.037 0.065 0.000 1.305 32 A CB -0.705 18.331 19.000 0.059 0.000 1.160 32 A HN 0.470 nan 8.150 nan 0.000 0.609 33 A N 0.214 123.032 122.820 -0.003 0.000 1.730 33 A HA 0.561 4.881 4.320 -0.000 0.000 0.160 33 A C 1.568 178.940 177.584 -0.353 0.000 1.746 33 A CA 0.780 52.782 52.037 -0.058 0.000 1.283 33 A CB -0.487 18.624 19.000 0.184 0.000 0.995 33 A HN 1.016 nan 8.150 nan 0.000 0.764 34 G N -0.242 108.430 108.800 -0.212 0.000 3.277 34 G HA2 0.304 4.264 3.960 -0.000 0.000 0.243 34 G HA3 0.304 4.264 3.960 -0.000 0.000 0.243 34 G C 0.823 175.717 174.900 -0.011 0.000 1.107 34 G CA 1.074 46.039 45.100 -0.225 0.000 0.771 34 G HN 0.414 nan 8.290 nan 0.000 0.544 35 E N 1.947 122.128 120.200 -0.031 0.000 2.108 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.203 35 E C -0.038 176.559 176.600 -0.004 0.000 1.022 35 E CA 1.903 58.306 56.400 0.006 0.000 0.823 35 E CB -0.663 29.047 29.700 0.017 0.000 0.744 35 E HN 0.337 nan 8.360 nan 0.000 0.456 36 P HA -0.137 nan 4.420 nan 0.000 0.216 36 P C 0.958 178.169 177.300 -0.149 0.000 1.150 36 P CA 1.334 64.343 63.100 -0.151 0.000 0.843 36 P CB -0.168 31.362 31.700 -0.283 0.000 0.787 37 F N -0.132 119.767 119.950 -0.086 0.000 2.134 37 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 37 F C 2.520 178.336 175.800 0.027 0.000 1.097 37 F CA 1.288 59.267 58.000 -0.035 0.000 1.264 37 F CB -0.574 38.389 39.000 -0.062 0.000 1.001 37 F HN -0.047 nan 8.300 nan 0.000 0.479 38 E N 1.485 121.807 120.200 0.203 0.000 2.106 38 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 38 E C 2.154 178.840 176.600 0.143 0.000 0.984 38 E CA 1.625 58.120 56.400 0.159 0.000 0.806 38 E CB -0.107 29.657 29.700 0.108 0.000 0.750 38 E HN 0.345 nan 8.360 nan 0.000 0.458 39 K N 0.813 121.275 120.400 0.103 0.000 2.589 39 K HA 0.046 4.366 4.320 -0.000 0.000 0.192 39 K C 1.944 178.627 176.600 0.137 0.000 1.029 39 K CA 0.679 57.031 56.287 0.108 0.000 1.031 39 K CB -0.477 32.058 32.500 0.059 0.000 0.821 39 K HN 0.215 nan 8.250 nan 0.000 0.502 40 L N -1.121 120.182 121.223 0.134 0.000 2.379 40 L HA 0.014 4.354 4.340 -0.000 0.000 0.190 40 L C 2.186 179.168 176.870 0.186 0.000 1.111 40 L CA 0.342 55.257 54.840 0.124 0.000 0.820 40 L CB 0.161 42.269 42.059 0.081 0.000 1.046 40 L HN 0.119 nan 8.230 nan 0.000 0.485 41 V N 0.228 120.274 119.914 0.219 0.000 2.357 41 V HA -0.408 3.712 4.120 -0.000 0.000 0.257 41 V C 2.253 178.496 176.094 0.247 0.000 1.082 41 V CA 2.448 64.893 62.300 0.242 0.000 1.078 41 V CB -1.036 30.933 31.823 0.243 0.000 0.663 41 V HN 0.568 nan 8.190 nan 0.000 0.455 42 Y N 1.927 122.294 120.300 0.112 0.000 2.207 42 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 42 Y C 2.281 178.223 175.900 0.071 0.000 1.156 42 Y CA 2.348 60.496 58.100 0.080 0.000 1.182 42 Y CB -0.824 37.677 38.460 0.067 0.000 0.979 42 Y HN 0.279 nan 8.280 nan 0.000 0.521 43 K N 0.401 120.777 120.400 -0.040 0.000 1.964 43 K HA -0.209 4.111 4.320 -0.000 0.000 0.218 43 K C 2.083 178.640 176.600 -0.071 0.000 1.043 43 K CA 1.685 57.895 56.287 -0.128 0.000 0.966 43 K CB -1.949 30.561 32.500 0.016 0.000 0.739 43 K HN 0.436 nan 8.250 nan 0.000 0.443 44 F N 1.156 121.067 119.950 -0.064 0.000 2.091 44 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 44 F C 2.213 177.982 175.800 -0.053 0.000 1.103 44 F CA 1.799 59.771 58.000 -0.047 0.000 1.228 44 F CB -0.376 38.618 39.000 -0.009 0.000 0.984 44 F HN 0.181 nan 8.300 nan 0.000 0.477 45 L N 0.185 121.386 121.223 -0.037 0.000 2.187 45 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 45 L C 2.612 179.346 176.870 -0.227 0.000 1.100 45 L CA 1.918 56.694 54.840 -0.106 0.000 0.765 45 L CB -0.672 41.428 42.059 0.067 0.000 0.904 45 L HN 0.333 nan 8.230 nan 0.000 0.437 46 K N -1.309 118.926 120.400 -0.275 0.000 2.284 46 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 46 K C 1.847 178.270 176.600 -0.295 0.000 1.048 46 K CA 0.594 56.699 56.287 -0.305 0.000 0.987 46 K CB -0.285 31.956 32.500 -0.431 0.000 0.800 46 K HN 0.200 nan 8.250 nan 0.000 0.486 47 E N 1.480 121.481 120.200 -0.331 0.000 2.118 47 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 47 E C 0.960 177.366 176.600 -0.323 0.000 0.992 47 E CA 1.396 57.616 56.400 -0.299 0.000 0.804 47 E CB 0.090 29.609 29.700 -0.302 0.000 0.741 47 E HN 0.690 nan 8.360 nan 0.000 0.458 48 N N -0.674 117.763 118.700 -0.438 0.000 2.368 48 N HA 0.031 4.771 4.740 -0.000 0.000 0.178 48 N C 0.730 176.092 175.510 -0.246 0.000 1.076 48 N CA 0.187 53.034 53.050 -0.338 0.000 0.889 48 N CB 0.757 38.993 38.487 -0.419 0.000 1.040 48 N HN 0.102 nan 8.380 nan 0.000 0.463 49 L N 0.830 121.901 121.223 -0.253 0.000 2.913 49 L HA 0.360 4.700 4.340 -0.000 0.000 0.283 49 L C 1.413 178.143 176.870 -0.233 0.000 1.336 49 L CA -0.120 54.589 54.840 -0.219 0.000 0.815 49 L CB 0.647 42.591 42.059 -0.191 0.000 1.188 49 L HN 0.005 nan 8.230 nan 0.000 0.551 50 S N -0.378 115.192 115.700 -0.217 0.000 2.500 50 S HA -0.142 4.328 4.470 -0.000 0.000 0.239 50 S C 1.274 175.736 174.600 -0.230 0.000 0.989 50 S CA 1.370 59.444 58.200 -0.209 0.000 0.951 50 S CB -0.073 63.031 63.200 -0.160 0.000 0.759 50 S HN 0.413 nan 8.310 nan 0.000 0.523 51 D N -0.838 119.419 120.400 -0.239 0.000 2.398 51 D HA 0.329 4.969 4.640 -0.000 0.000 0.210 51 D C 0.828 176.922 176.300 -0.343 0.000 1.094 51 D CA -0.064 53.786 54.000 -0.250 0.000 0.839 51 D CB 0.760 41.459 40.800 -0.170 0.000 0.963 51 D HN 0.360 nan 8.370 nan 0.000 0.506 52 L N -0.468 120.524 121.223 -0.385 0.000 2.758 52 L HA 0.201 4.541 4.340 -0.000 0.000 0.234 52 L C 0.485 177.101 176.870 -0.423 0.000 1.049 52 L CA 0.710 55.315 54.840 -0.391 0.000 0.908 52 L CB 0.390 42.242 42.059 -0.345 0.000 1.362 52 L HN -0.251 nan 8.230 nan 0.000 0.499 53 T N 1.174 115.515 114.554 -0.354 0.000 2.916 53 T HA 0.319 4.669 4.350 -0.000 0.000 0.303 53 T C -0.877 173.674 174.700 -0.249 0.000 1.025 53 T CA 0.598 62.585 62.100 -0.189 0.000 1.142 53 T CB 0.277 69.092 68.868 -0.089 0.000 0.947 53 T HN -0.158 nan 8.240 nan 0.000 0.544 54 F N 0.246 120.274 119.950 0.130 0.000 2.668 54 F HA 0.579 5.106 4.527 -0.000 0.000 0.309 54 F C 0.178 175.959 175.800 -0.031 0.000 1.117 54 F CA -1.420 56.636 58.000 0.094 0.000 0.951 54 F CB 1.116 40.175 39.000 0.099 0.000 1.323 54 F HN 0.507 nan 8.300 nan 0.000 0.451 55 K N 0.502 120.902 120.400 0.000 0.000 2.123 55 K HA 0.570 4.890 4.320 -0.000 0.000 0.259 55 K C 0.692 177.132 176.600 -0.266 0.000 0.960 55 K CA -0.438 55.665 56.287 -0.307 0.000 0.872 55 K CB 1.161 33.231 32.500 -0.716 0.000 1.079 55 K HN 0.692 nan 8.250 nan 0.000 0.440 56 Q N 0.653 120.356 119.800 -0.162 0.000 1.992 56 Q HA -0.327 4.013 4.340 -0.000 0.000 0.216 56 Q C 2.003 177.974 176.000 -0.048 0.000 1.047 56 Q CA 3.540 59.305 55.803 -0.064 0.000 0.899 56 Q CB -0.998 27.725 28.738 -0.026 0.000 1.021 56 Q HN 1.006 nan 8.270 nan 0.000 0.421 57 Y N -0.678 119.606 120.300 -0.026 0.000 2.224 57 Y HA -0.034 4.516 4.550 -0.000 0.000 0.289 57 Y C 2.079 177.979 175.900 -0.000 0.000 1.146 57 Y CA 1.563 59.654 58.100 -0.014 0.000 1.182 57 Y CB -0.948 37.526 38.460 0.025 0.000 0.983 57 Y HN 0.346 nan 8.280 nan 0.000 0.524 58 E N -0.284 119.492 120.200 -0.707 0.000 2.070 58 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 58 E C 2.035 178.347 176.600 -0.480 0.000 1.004 58 E CA 1.693 57.822 56.400 -0.451 0.000 0.805 58 E CB -0.504 28.931 29.700 -0.442 0.000 0.744 58 E HN 0.683 nan 8.360 nan 0.000 0.451 59 Y N 0.942 120.896 120.300 -0.577 0.000 2.181 59 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 59 Y C 1.863 177.505 175.900 -0.430 0.000 1.146 59 Y CA 1.399 59.084 58.100 -0.691 0.000 1.164 59 Y CB -0.296 38.020 38.460 -0.240 0.000 0.982 59 Y HN 0.011 nan 8.280 nan 0.000 0.515 60 L N 0.293 121.319 121.223 -0.328 0.000 1.971 60 L HA -0.347 3.993 4.340 -0.000 0.000 0.215 60 L C 2.270 178.714 176.870 -0.711 0.000 1.072 60 L CA 1.840 56.383 54.840 -0.495 0.000 0.758 60 L CB -0.826 41.146 42.059 -0.144 0.000 0.889 60 L HN 0.278 nan 8.230 nan 0.000 0.433 61 N N -0.204 118.340 118.700 -0.259 0.000 2.137 61 N HA -0.263 4.477 4.740 -0.000 0.000 0.190 61 N C 1.521 176.911 175.510 -0.200 0.000 1.017 61 N CA 1.628 54.631 53.050 -0.079 0.000 0.859 61 N CB -0.610 37.991 38.487 0.190 0.000 1.002 61 N HN 0.413 nan 8.380 nan 0.000 0.428 62 D N 0.302 120.473 120.400 -0.380 0.000 2.219 62 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 62 D C 1.889 177.958 176.300 -0.386 0.000 0.970 62 D CA 0.257 54.051 54.000 -0.345 0.000 0.851 62 D CB 0.171 40.663 40.800 -0.514 0.000 0.943 62 D HN 0.123 nan 8.370 nan 0.000 0.488 63 L N -0.121 120.715 121.223 -0.644 0.000 2.068 63 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 63 L C 1.866 178.579 176.870 -0.262 0.000 1.076 63 L CA 1.261 55.757 54.840 -0.573 0.000 0.753 63 L CB -0.546 40.975 42.059 -0.897 0.000 0.910 63 L HN -0.097 nan 8.230 nan 0.000 0.439 64 F N -1.269 118.325 119.950 -0.592 0.000 2.558 64 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 64 F C 2.250 177.891 175.800 -0.265 0.000 1.119 64 F CA 0.482 58.052 58.000 -0.718 0.000 1.451 64 F CB -1.117 36.798 39.000 -1.808 0.000 1.091 64 F HN 0.108 nan 8.300 nan 0.000 0.563 65 M N -0.296 119.375 119.600 0.118 0.000 2.236 65 M HA -0.115 4.365 4.480 -0.000 0.000 0.266 65 M C 1.840 178.196 176.300 0.093 0.000 1.070 65 M CA 1.310 56.748 55.300 0.230 0.000 1.137 65 M CB -0.291 32.422 32.600 0.188 0.000 1.378 65 M HN -0.091 nan 8.290 nan 0.000 0.426 66 K N 0.490 120.901 120.400 0.018 0.000 2.555 66 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 66 K C -0.186 176.419 176.600 0.007 0.000 1.032 66 K CA 0.511 56.802 56.287 0.007 0.000 1.004 66 K CB -0.023 32.465 32.500 -0.019 0.000 0.804 66 K HN 0.353 nan 8.250 nan 0.000 0.496 67 N N 0.689 119.395 118.700 0.010 0.000 2.733 67 N HA 0.072 4.812 4.740 -0.000 0.000 0.271 67 N C -2.357 173.162 175.510 0.014 0.000 1.720 67 N CA -0.802 52.245 53.050 -0.005 0.000 0.803 67 N CB 1.466 39.928 38.487 -0.043 0.000 1.208 67 N HN -0.013 nan 8.380 nan 0.000 0.498 68 P HA -0.117 nan 4.420 nan 0.000 0.216 68 P C 1.264 178.583 177.300 0.032 0.000 1.153 68 P CA 0.982 64.125 63.100 0.071 0.000 0.848 68 P CB 0.436 32.171 31.700 0.059 0.000 0.787 69 A N 0.029 122.854 122.820 0.008 0.000 2.125 69 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 69 A C 1.314 178.883 177.584 -0.024 0.000 1.156 69 A CA 0.789 52.822 52.037 -0.006 0.000 0.671 69 A CB -1.057 17.938 19.000 -0.008 0.000 0.794 69 A HN 0.117 nan 8.150 nan 0.000 0.459 70 I N 1.236 121.780 120.570 -0.044 0.000 2.308 70 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 70 I C -0.102 175.943 176.117 -0.120 0.000 1.078 70 I CA -0.383 60.862 61.300 -0.091 0.000 1.292 70 I CB -0.680 37.240 38.000 -0.133 0.000 1.423 70 I HN 0.106 nan 8.210 nan 0.000 0.493 71 I N 3.403 123.917 120.570 -0.094 0.000 3.023 71 I HA 0.785 4.955 4.170 -0.000 0.000 0.312 71 I C 0.588 176.650 176.117 -0.092 0.000 1.056 71 I CA -0.907 60.345 61.300 -0.082 0.000 1.033 71 I CB 1.982 39.965 38.000 -0.029 0.000 1.233 71 I HN 0.704 nan 8.210 nan 0.000 0.462 72 G N 2.385 111.151 108.800 -0.057 0.000 2.981 72 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 72 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 72 G C 0.503 175.383 174.900 -0.034 0.000 1.068 72 G CA 0.105 45.221 45.100 0.027 0.000 0.806 72 G HN 1.074 nan 8.290 nan 0.000 0.568 73 H N 0.802 119.743 119.070 -0.215 0.000 2.321 73 H HA -0.185 4.371 4.556 -0.000 0.000 0.295 73 H C 2.399 177.540 175.328 -0.312 0.000 1.102 73 H CA 3.352 59.166 56.048 -0.391 0.000 1.266 73 H CB -1.234 28.380 29.762 -0.247 0.000 1.363 73 H HN 1.335 nan 8.280 nan 0.000 0.492 74 E N 2.094 121.870 120.200 -0.706 0.000 2.048 74 E HA -0.140 4.210 4.350 -0.000 0.000 0.202 74 E C 2.649 179.148 176.600 -0.168 0.000 1.021 74 E CA 2.382 58.541 56.400 -0.401 0.000 0.825 74 E CB -1.216 28.269 29.700 -0.359 0.000 0.756 74 E HN 0.803 nan 8.360 nan 0.000 0.454 75 A N 0.476 123.193 122.820 -0.171 0.000 1.902 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 75 A C 2.429 179.909 177.584 -0.174 0.000 1.181 75 A CA 1.885 53.842 52.037 -0.133 0.000 0.623 75 A CB -0.342 18.585 19.000 -0.122 0.000 0.818 75 A HN 0.461 nan 8.150 nan 0.000 0.443 76 R N -1.836 118.474 120.500 -0.316 0.000 2.062 76 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 76 R C 1.901 178.058 176.300 -0.239 0.000 1.136 76 R CA 1.622 57.426 56.100 -0.494 0.000 0.948 76 R CB -0.582 29.107 30.300 -1.019 0.000 0.845 76 R HN 0.573 nan 8.270 nan 0.000 0.430 77 Y N 1.383 121.638 120.300 -0.074 0.000 2.425 77 Y HA -0.223 4.327 4.550 -0.000 0.000 0.285 77 Y C 1.952 177.922 175.900 0.117 0.000 1.170 77 Y CA 1.017 59.194 58.100 0.128 0.000 1.304 77 Y CB -0.175 38.347 38.460 0.103 0.000 0.972 77 Y HN -0.095 nan 8.280 nan 0.000 0.558 78 K N 0.008 120.492 120.400 0.140 0.000 2.366 78 K HA 0.053 4.373 4.320 -0.000 0.000 0.198 78 K C 1.857 178.497 176.600 0.066 0.000 1.044 78 K CA 0.420 56.764 56.287 0.095 0.000 0.973 78 K CB -0.382 32.136 32.500 0.030 0.000 0.767 78 K HN 0.402 nan 8.250 nan 0.000 0.475 79 L N -0.344 120.867 121.223 -0.019 0.000 2.265 79 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 79 L C 0.702 177.543 176.870 -0.047 0.000 1.117 79 L CA 0.670 55.456 54.840 -0.090 0.000 0.782 79 L CB -0.383 41.555 42.059 -0.202 0.000 0.914 79 L HN -0.026 nan 8.230 nan 0.000 0.441 80 F N 0.726 120.760 119.950 0.141 0.000 2.451 80 F HA 0.129 4.656 4.527 -0.000 0.000 0.356 80 F C 0.854 176.699 175.800 0.076 0.000 1.178 80 F CA -0.630 57.442 58.000 0.120 0.000 1.210 80 F CB -0.185 38.883 39.000 0.113 0.000 1.504 80 F HN -0.082 nan 8.300 nan 0.000 0.598 81 N N 2.042 120.888 118.700 0.244 0.000 2.747 81 N HA -0.042 4.698 4.740 -0.000 0.000 0.252 81 N C -0.592 174.992 175.510 0.123 0.000 1.352 81 N CA 0.140 53.284 53.050 0.158 0.000 0.960 81 N CB 0.059 38.629 38.487 0.138 0.000 1.303 81 N HN 0.275 nan 8.380 nan 0.000 0.518 82 S N -1.042 114.725 115.700 0.111 0.000 2.545 82 S HA 0.296 4.766 4.470 -0.000 0.000 0.259 82 S C -2.335 172.252 174.600 -0.022 0.000 1.092 82 S CA -1.085 57.132 58.200 0.028 0.000 1.054 82 S CB 0.906 64.099 63.200 -0.012 0.000 1.146 82 S HN -0.093 nan 8.310 nan 0.000 0.447 83 P HA -0.087 nan 4.420 nan 0.000 0.216 83 P C 1.454 178.701 177.300 -0.088 0.000 1.150 83 P CA 1.405 64.468 63.100 -0.063 0.000 0.843 83 P CB 0.129 31.790 31.700 -0.065 0.000 0.787 84 T N -0.407 114.099 114.554 -0.080 0.000 2.668 84 T HA -0.127 4.223 4.350 -0.000 0.000 0.262 84 T C 1.684 176.271 174.700 -0.188 0.000 1.045 84 T CA 0.952 63.015 62.100 -0.063 0.000 1.152 84 T CB -0.996 67.866 68.868 -0.009 0.000 0.864 84 T HN -0.040 nan 8.240 nan 0.000 0.419 85 L N 1.183 122.225 121.223 -0.302 0.000 1.990 85 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 85 L C 2.327 178.834 176.870 -0.605 0.000 1.072 85 L CA 1.589 56.117 54.840 -0.519 0.000 0.755 85 L CB -0.848 40.916 42.059 -0.492 0.000 0.889 85 L HN 0.268 nan 8.230 nan 0.000 0.432 86 L N -1.803 119.092 121.223 -0.547 0.000 2.129 86 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 86 L C 2.322 178.955 176.870 -0.395 0.000 1.087 86 L CA 1.404 55.845 54.840 -0.664 0.000 0.757 86 L CB -0.431 41.460 42.059 -0.281 0.000 0.896 86 L HN 0.386 nan 8.230 nan 0.000 0.434 87 F N -0.794 118.909 119.950 -0.411 0.000 2.325 87 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 87 F C 1.652 177.251 175.800 -0.336 0.000 1.090 87 F CA 1.206 59.007 58.000 -0.331 0.000 1.392 87 F CB -0.008 38.825 39.000 -0.279 0.000 1.053 87 F HN 0.017 nan 8.300 nan 0.000 0.521 88 L N -0.327 120.525 121.223 -0.619 0.000 2.253 88 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 88 L C 1.864 178.427 176.870 -0.512 0.000 1.078 88 L CA 1.219 55.647 54.840 -0.687 0.000 0.805 88 L CB -0.991 40.667 42.059 -0.669 0.000 0.963 88 L HN 0.143 nan 8.230 nan 0.000 0.459 89 L N -2.269 118.646 121.223 -0.514 0.000 2.616 89 L HA 0.207 4.547 4.340 -0.000 0.000 0.229 89 L C 1.108 177.827 176.870 -0.252 0.000 1.110 89 L CA -0.165 54.455 54.840 -0.366 0.000 0.884 89 L CB -0.097 41.781 42.059 -0.302 0.000 1.115 89 L HN -0.045 nan 8.230 nan 0.000 0.481 90 S N 0.514 116.042 115.700 -0.287 0.000 2.587 90 S HA 0.148 4.618 4.470 -0.000 0.000 0.260 90 S C 0.656 175.262 174.600 0.010 0.000 1.353 90 S CA 0.046 58.267 58.200 0.036 0.000 0.995 90 S CB 0.653 63.893 63.200 0.066 0.000 0.912 90 S HN 0.191 nan 8.310 nan 0.000 0.568 91 R N 0.533 121.096 120.500 0.104 0.000 2.701 91 R HA 0.423 4.763 4.340 -0.000 0.000 0.281 91 R C -0.061 176.284 176.300 0.075 0.000 1.367 91 R CA 0.551 56.600 56.100 -0.084 0.000 1.510 91 R CB 0.108 30.062 30.300 -0.577 0.000 1.306 91 R HN 0.955 nan 8.270 nan 0.000 0.682 92 G N 1.677 110.571 108.800 0.157 0.000 2.778 92 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.686 92 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.686 92 G C 0.421 175.506 174.900 0.308 0.000 1.309 92 G CA 0.058 45.273 45.100 0.191 0.000 0.904 92 G HN 0.445 nan 8.290 nan 0.000 0.593 93 K N 1.451 122.032 120.400 0.301 0.000 2.057 93 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 93 K C 2.759 179.413 176.600 0.090 0.000 1.050 93 K CA 2.066 58.545 56.287 0.320 0.000 0.935 93 K CB -0.247 32.431 32.500 0.298 0.000 0.715 93 K HN 1.084 nan 8.250 nan 0.000 0.439 94 A N 1.432 124.292 122.820 0.066 0.000 1.841 94 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 94 A C 2.453 180.091 177.584 0.090 0.000 1.195 94 A CA 1.800 53.848 52.037 0.018 0.000 0.611 94 A CB -1.104 17.915 19.000 0.032 0.000 0.835 94 A HN 0.491 nan 8.150 nan 0.000 0.443 95 A N -0.745 122.185 122.820 0.184 0.000 1.903 95 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 95 A C 2.269 180.107 177.584 0.424 0.000 1.191 95 A CA 2.646 54.889 52.037 0.343 0.000 0.638 95 A CB -1.617 17.657 19.000 0.456 0.000 0.823 95 A HN 0.471 nan 8.150 nan 0.000 0.451 96 T N -0.732 114.038 114.554 0.361 0.000 2.849 96 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 96 T C 1.803 176.525 174.700 0.037 0.000 1.066 96 T CA 1.757 63.986 62.100 0.215 0.000 1.130 96 T CB -0.168 68.615 68.868 -0.141 0.000 0.864 96 T HN 0.652 nan 8.240 nan 0.000 0.481 97 E N 1.986 122.212 120.200 0.043 0.000 2.021 97 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 97 E C 1.470 178.097 176.600 0.045 0.000 0.980 97 E CA 0.811 57.211 56.400 -0.000 0.000 0.803 97 E CB -0.216 29.429 29.700 -0.092 0.000 0.766 97 E HN 0.299 nan 8.360 nan 0.000 0.449 98 N N 0.326 119.063 118.700 0.061 0.000 2.471 98 N HA -0.028 4.712 4.740 -0.000 0.000 0.205 98 N C -0.799 174.742 175.510 0.051 0.000 1.251 98 N CA 0.094 53.168 53.050 0.040 0.000 0.843 98 N CB -0.460 38.047 38.487 0.033 0.000 1.044 98 N HN 0.207 nan 8.380 nan 0.000 0.461 99 W N 1.425 122.648 121.300 -0.128 0.000 2.417 99 W HA 0.545 5.205 4.660 -0.000 0.000 0.317 99 W C -0.150 176.264 176.519 -0.175 0.000 1.121 99 W CA -0.252 56.952 57.345 -0.235 0.000 1.208 99 W CB 0.607 29.867 29.460 -0.333 0.000 1.253 99 W HN 0.001 nan 8.180 nan 0.000 0.533 100 S N 4.442 119.542 115.700 -0.999 0.000 2.618 100 S HA 0.369 4.839 4.470 -0.000 0.000 0.277 100 S C 0.548 174.263 174.600 -1.475 0.000 1.138 100 S CA -0.468 57.163 58.200 -0.948 0.000 0.844 100 S CB 0.810 63.733 63.200 -0.461 0.000 1.127 100 S HN 0.912 nan 8.310 nan 0.000 0.474 101 I N -1.900 118.120 120.570 -0.917 0.000 2.756 101 I HA 0.116 4.286 4.170 -0.000 0.000 0.262 101 I C 1.309 177.163 176.117 -0.438 0.000 1.225 101 I CA 1.567 62.502 61.300 -0.608 0.000 1.472 101 I CB 0.017 37.867 38.000 -0.250 0.000 1.094 101 I HN 0.590 nan 8.210 nan 0.000 0.454 102 E N 2.246 122.197 120.200 -0.414 0.000 2.481 102 E HA -0.000 4.350 4.350 -0.000 0.000 0.198 102 E C 0.068 176.485 176.600 -0.306 0.000 1.027 102 E CA 0.014 56.245 56.400 -0.281 0.000 0.900 102 E CB -0.117 29.463 29.700 -0.200 0.000 0.993 102 E HN 0.601 nan 8.360 nan 0.000 0.482 103 N N 0.051 118.467 118.700 -0.474 0.000 2.673 103 N HA 0.179 4.919 4.740 -0.000 0.000 0.265 103 N C -1.177 173.962 175.510 -0.618 0.000 1.709 103 N CA -0.208 52.586 53.050 -0.426 0.000 0.792 103 N CB 0.056 38.336 38.487 -0.345 0.000 1.286 103 N HN -0.029 nan 8.380 nan 0.000 0.506 104 L N 0.822 121.749 121.223 -0.493 0.000 2.479 104 L HA 0.278 4.618 4.340 -0.000 0.000 0.270 104 L C 0.633 177.450 176.870 -0.088 0.000 1.236 104 L CA -0.109 54.525 54.840 -0.344 0.000 0.823 104 L CB 0.313 42.319 42.059 -0.088 0.000 1.098 104 L HN 0.225 nan 8.230 nan 0.000 0.500 105 F N 0.477 120.573 119.950 0.243 0.000 2.450 105 F HA 0.110 4.637 4.527 -0.000 0.000 0.339 105 F C 1.033 176.748 175.800 -0.142 0.000 1.146 105 F CA -0.122 57.961 58.000 0.138 0.000 1.267 105 F CB 0.666 39.796 39.000 0.216 0.000 1.178 105 F HN 0.551 nan 8.300 nan 0.000 0.585 106 E N 0.200 120.380 120.200 -0.035 0.000 2.639 106 E HA 0.242 4.592 4.350 -0.000 0.000 0.219 106 E C -1.084 175.088 176.600 -0.714 0.000 0.800 106 E CA -0.967 55.139 56.400 -0.490 0.000 1.002 106 E CB 0.959 30.523 29.700 -0.227 0.000 1.621 106 E HN 0.526 nan 8.360 nan 0.000 0.396 107 E N 0.840 120.722 120.200 -0.530 0.000 2.250 107 E HA 0.277 4.627 4.350 -0.000 0.000 0.269 107 E C -1.063 175.483 176.600 -0.090 0.000 1.018 107 E CA -0.406 55.868 56.400 -0.209 0.000 0.873 107 E CB 1.211 30.884 29.700 -0.045 0.000 1.134 107 E HN 0.193 nan 8.360 nan 0.000 0.403 108 K N 2.033 122.418 120.400 -0.025 0.000 2.525 108 K HA 0.128 4.448 4.320 -0.000 0.000 0.254 108 K C 0.409 177.005 176.600 -0.007 0.000 0.934 108 K CA -0.390 55.879 56.287 -0.030 0.000 0.802 108 K CB 1.346 33.816 32.500 -0.049 0.000 1.295 108 K HN 0.599 nan 8.250 nan 0.000 0.433 109 Q N 1.438 121.233 119.800 -0.008 0.000 2.045 109 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 109 Q C 1.201 177.210 176.000 0.015 0.000 0.991 109 Q CA 2.332 58.150 55.803 0.025 0.000 0.851 109 Q CB -0.213 28.527 28.738 0.004 0.000 0.911 109 Q HN 0.674 nan 8.270 nan 0.000 0.418 110 N N 0.723 119.415 118.700 -0.013 0.000 2.096 110 N HA -0.152 4.588 4.740 -0.000 0.000 0.195 110 N C -0.289 175.184 175.510 -0.062 0.000 1.017 110 N CA 0.493 53.520 53.050 -0.037 0.000 0.870 110 N CB -0.234 38.222 38.487 -0.051 0.000 1.024 110 N HN 0.222 nan 8.380 nan 0.000 0.434 111 D N 0.485 120.851 120.400 -0.057 0.000 3.988 111 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 111 D C 1.007 177.253 176.300 -0.089 0.000 1.147 111 D CA 0.600 54.558 54.000 -0.070 0.000 0.749 111 D CB 0.403 41.192 40.800 -0.019 0.000 1.190 111 D HN 0.226 nan 8.370 nan 0.000 0.621 112 T N 1.340 115.806 114.554 -0.146 0.000 2.652 112 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 112 T C 0.940 175.555 174.700 -0.142 0.000 1.039 112 T CA 1.488 63.483 62.100 -0.174 0.000 1.153 112 T CB 0.140 68.849 68.868 -0.264 0.000 0.863 112 T HN 0.568 nan 8.240 nan 0.000 0.428 113 A N 0.837 123.575 122.820 -0.136 0.000 2.294 113 A HA 0.508 4.828 4.320 -0.000 0.000 0.330 113 A C 0.449 177.989 177.584 -0.072 0.000 1.133 113 A CA -0.649 51.318 52.037 -0.118 0.000 0.836 113 A CB 0.718 19.641 19.000 -0.129 0.000 1.190 113 A HN 0.115 nan 8.150 nan 0.000 0.492 114 D N -0.554 119.812 120.400 -0.056 0.000 2.327 114 D HA 0.266 4.906 4.640 -0.000 0.000 0.205 114 D C -0.468 175.816 176.300 -0.027 0.000 0.989 114 D CA 1.273 55.258 54.000 -0.025 0.000 0.873 114 D CB 0.227 41.030 40.800 0.006 0.000 0.955 114 D HN 0.361 nan 8.370 nan 0.000 0.515 115 I N 0.288 120.846 120.570 -0.019 0.000 2.722 115 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 115 I C -1.592 174.533 176.117 0.013 0.000 1.267 115 I CA -0.646 60.666 61.300 0.020 0.000 1.036 115 I CB 2.795 40.853 38.000 0.097 0.000 1.281 115 I HN -0.334 nan 8.210 nan 0.000 0.423 116 L N 6.671 127.923 121.223 0.049 0.000 2.337 116 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 116 L C -1.094 175.813 176.870 0.061 0.000 1.018 116 L CA -0.210 54.648 54.840 0.030 0.000 0.876 116 L CB 0.821 42.886 42.059 0.010 0.000 1.236 116 L HN 0.441 nan 8.230 nan 0.000 0.436 117 L N 5.357 126.607 121.223 0.045 0.000 2.334 117 L HA 0.373 4.713 4.340 -0.000 0.000 0.286 117 L C -0.151 176.757 176.870 0.063 0.000 1.108 117 L CA -0.208 54.684 54.840 0.086 0.000 0.875 117 L CB 1.113 43.308 42.059 0.227 0.000 1.246 117 L HN 0.354 nan 8.230 nan 0.000 0.439 118 V N 4.623 124.495 119.914 -0.069 0.000 2.667 118 V HA 0.759 4.879 4.120 -0.000 0.000 0.308 118 V C -0.695 175.292 176.094 -0.179 0.000 1.048 118 V CA -0.403 61.752 62.300 -0.242 0.000 0.928 118 V CB 2.089 33.586 31.823 -0.543 0.000 1.004 118 V HN 0.720 nan 8.190 nan 0.000 0.444 119 K N 4.012 124.335 120.400 -0.128 0.000 2.578 119 K HA 0.334 4.654 4.320 -0.000 0.000 0.263 119 K C -0.777 175.850 176.600 0.044 0.000 0.973 119 K CA -0.013 56.202 56.287 -0.120 0.000 0.909 119 K CB 0.773 33.033 32.500 -0.399 0.000 1.326 119 K HN 0.672 nan 8.250 nan 0.000 0.440 120 D N 4.001 124.415 120.400 0.024 0.000 2.699 120 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 120 D C -0.319 176.068 176.300 0.145 0.000 1.136 120 D CA 1.667 55.718 54.000 0.085 0.000 0.668 120 D CB -0.345 40.515 40.800 0.101 0.000 1.060 120 D HN 0.719 nan 8.370 nan 0.000 0.429 121 Q N -3.007 116.851 119.800 0.098 0.000 2.253 121 Q HA -0.248 4.092 4.340 -0.000 0.000 0.186 121 Q C 0.051 176.259 176.000 0.345 0.000 0.624 121 Q CA 1.543 57.475 55.803 0.216 0.000 1.417 121 Q CB -1.594 27.301 28.738 0.262 0.000 1.543 121 Q HN 0.577 nan 8.270 nan 0.000 0.809 122 F N 1.313 121.324 119.950 0.102 0.000 2.391 122 F HA 0.495 5.022 4.527 -0.000 0.000 0.359 122 F C -0.595 175.295 175.800 0.150 0.000 1.122 122 F CA -1.255 56.869 58.000 0.206 0.000 1.120 122 F CB 0.378 39.498 39.000 0.200 0.000 1.142 122 F HN -0.095 nan 8.300 nan 0.000 0.483 123 Y N 3.674 123.763 120.300 -0.353 0.000 2.334 123 Y HA 0.391 4.941 4.550 -0.000 0.000 0.328 123 Y C 0.247 175.781 175.900 -0.611 0.000 1.130 123 Y CA -0.953 56.933 58.100 -0.357 0.000 1.163 123 Y CB 1.065 39.410 38.460 -0.192 0.000 1.207 123 Y HN 0.497 nan 8.280 nan 0.000 0.471 124 E N 3.217 123.259 120.200 -0.264 0.000 2.437 124 E HA 0.284 4.634 4.350 -0.000 0.000 0.238 124 E C -1.599 174.930 176.600 -0.118 0.000 0.969 124 E CA -0.699 55.544 56.400 -0.262 0.000 0.759 124 E CB 0.522 30.061 29.700 -0.270 0.000 1.283 124 E HN 0.540 nan 8.360 nan 0.000 0.416 125 L N 5.125 126.278 121.223 -0.118 0.000 2.415 125 L HA 0.143 4.483 4.340 -0.000 0.000 0.269 125 L C -0.004 176.741 176.870 -0.208 0.000 1.244 125 L CA -0.002 54.749 54.840 -0.147 0.000 1.113 125 L CB -0.455 41.495 42.059 -0.182 0.000 1.352 125 L HN 0.445 nan 8.230 nan 0.000 0.433 126 L N 2.344 123.479 121.223 -0.147 0.000 2.361 126 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 126 L C -0.156 176.615 176.870 -0.165 0.000 1.113 126 L CA 0.452 55.193 54.840 -0.165 0.000 0.849 126 L CB 0.494 42.549 42.059 -0.007 0.000 1.155 126 L HN 0.373 nan 8.230 nan 0.000 0.452 127 D N 3.962 124.189 120.400 -0.289 0.000 2.256 127 D HA 0.403 5.043 4.640 -0.000 0.000 0.246 127 D C -1.179 175.117 176.300 -0.007 0.000 1.042 127 D CA -0.266 53.648 54.000 -0.144 0.000 0.841 127 D CB 2.078 42.780 40.800 -0.163 0.000 1.223 127 D HN 0.348 nan 8.370 nan 0.000 0.470 128 V N 4.369 124.320 119.914 0.062 0.000 2.435 128 V HA 0.409 4.529 4.120 -0.000 0.000 0.290 128 V C 0.061 176.224 176.094 0.115 0.000 1.030 128 V CA -0.697 61.675 62.300 0.120 0.000 0.881 128 V CB 1.595 33.496 31.823 0.130 0.000 0.983 128 V HN 0.390 nan 8.190 nan 0.000 0.445 129 K N 2.847 123.327 120.400 0.133 0.000 2.292 129 K HA 0.538 4.858 4.320 -0.000 0.000 0.257 129 K C -0.196 176.478 176.600 0.124 0.000 0.940 129 K CA -0.428 55.914 56.287 0.091 0.000 0.811 129 K CB 2.047 34.572 32.500 0.042 0.000 1.120 129 K HN 0.836 nan 8.250 nan 0.000 0.428 130 T N -0.028 114.613 114.554 0.145 0.000 2.756 130 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 130 T C 0.026 174.920 174.700 0.323 0.000 0.985 130 T CA -0.894 61.357 62.100 0.252 0.000 0.955 130 T CB 1.394 70.427 68.868 0.275 0.000 0.930 130 T HN 0.488 nan 8.240 nan 0.000 0.451 131 R N 2.924 123.555 120.500 0.217 0.000 2.407 131 R HA 0.345 4.685 4.340 -0.000 0.000 0.303 131 R C -0.369 175.714 176.300 -0.363 0.000 0.981 131 R CA -0.729 55.393 56.100 0.036 0.000 0.905 131 R CB 0.686 30.998 30.300 0.021 0.000 1.099 131 R HN 0.628 nan 8.270 nan 0.000 0.459 132 N N 5.432 123.861 118.700 -0.452 0.000 2.918 132 N HA 0.040 4.780 4.740 -0.000 0.000 0.247 132 N C 0.846 176.042 175.510 -0.522 0.000 1.117 132 N CA -0.264 52.244 53.050 -0.903 0.000 1.005 132 N CB 0.456 38.552 38.487 -0.652 0.000 1.297 132 N HN 0.617 nan 8.380 nan 0.000 0.513 133 I N -0.269 120.017 120.570 -0.474 0.000 2.800 133 I HA -0.129 4.041 4.170 -0.000 0.000 0.266 133 I C 1.568 177.545 176.117 -0.233 0.000 1.249 133 I CA 0.874 62.001 61.300 -0.288 0.000 1.458 133 I CB -0.843 37.022 38.000 -0.225 0.000 1.093 133 I HN 0.149 nan 8.210 nan 0.000 0.466 134 S N 1.112 116.645 115.700 -0.277 0.000 2.584 134 S HA -0.058 4.412 4.470 -0.000 0.000 0.240 134 S C 0.530 175.049 174.600 -0.135 0.000 0.975 134 S CA 0.786 58.875 58.200 -0.185 0.000 0.949 134 S CB -0.764 62.322 63.200 -0.191 0.000 0.761 134 S HN 0.810 nan 8.310 nan 0.000 0.536 135 K N -1.393 118.921 120.400 -0.143 0.000 2.660 135 K HA 0.295 4.615 4.320 -0.000 0.000 0.285 135 K C -1.483 175.062 176.600 -0.092 0.000 0.997 135 K CA -0.728 55.502 56.287 -0.095 0.000 0.861 135 K CB 0.655 33.112 32.500 -0.071 0.000 1.469 135 K HN -0.203 nan 8.250 nan 0.000 0.395 136 S N 0.932 116.594 115.700 -0.063 0.000 2.503 136 S HA 0.320 4.790 4.470 -0.000 0.000 0.317 136 S C -0.226 174.366 174.600 -0.012 0.000 1.162 136 S CA -0.427 57.743 58.200 -0.050 0.000 1.124 136 S CB -0.044 63.136 63.200 -0.033 0.000 1.207 136 S HN 0.586 nan 8.310 nan 0.000 0.538 137 A N 3.467 126.290 122.820 0.005 0.000 2.305 137 A HA 0.508 4.827 4.320 -0.000 0.000 0.322 137 A C 0.204 177.893 177.584 0.175 0.000 1.187 137 A CA -0.824 51.255 52.037 0.069 0.000 0.825 137 A CB 0.520 19.557 19.000 0.062 0.000 1.164 137 A HN 0.751 nan 8.150 nan 0.000 0.498 138 Q N 1.993 121.860 119.800 0.112 0.000 2.414 138 Q HA 0.321 4.661 4.340 -0.000 0.000 0.288 138 Q C 0.412 176.438 176.000 0.043 0.000 1.086 138 Q CA 0.268 56.129 55.803 0.097 0.000 0.943 138 Q CB 0.424 29.195 28.738 0.055 0.000 1.282 138 Q HN 1.110 nan 8.270 nan 0.000 0.438 139 A N 5.093 127.870 122.820 -0.072 0.000 2.567 139 A HA 0.229 4.549 4.320 -0.000 0.000 0.240 139 A C -2.067 175.323 177.584 -0.323 0.000 1.053 139 A CA -0.746 51.016 52.037 -0.459 0.000 0.755 139 A CB -0.421 18.435 19.000 -0.240 0.000 0.978 139 A HN 0.734 nan 8.150 nan 0.000 0.507 140 P HA 0.121 nan 4.420 nan 0.000 0.277 140 P C -0.561 176.567 177.300 -0.286 0.000 1.271 140 P CA -0.658 62.298 63.100 -0.240 0.000 0.795 140 P CB 0.567 32.156 31.700 -0.186 0.000 1.101 141 N N -0.144 118.429 118.700 -0.212 0.000 2.508 141 N HA 0.113 4.853 4.740 -0.000 0.000 0.264 141 N C 0.812 176.141 175.510 -0.300 0.000 1.216 141 N CA -0.010 52.907 53.050 -0.222 0.000 0.943 141 N CB 0.071 38.475 38.487 -0.137 0.000 1.113 141 N HN 0.284 nan 8.380 nan 0.000 0.447 142 I N 0.485 120.856 120.570 -0.332 0.000 4.398 142 I HA 0.343 4.513 4.170 -0.000 0.000 0.240 142 I C 0.284 176.316 176.117 -0.141 0.000 1.053 142 I CA 0.434 61.518 61.300 -0.359 0.000 1.750 142 I CB -0.661 36.932 38.000 -0.678 0.000 1.561 142 I HN 0.346 nan 8.210 nan 0.000 0.454 143 I N -1.415 119.085 120.570 -0.117 0.000 2.994 143 I HA 0.359 4.529 4.170 -0.000 0.000 0.306 143 I C 0.191 176.283 176.117 -0.041 0.000 1.195 143 I CA -0.983 60.282 61.300 -0.057 0.000 1.001 143 I CB 1.384 39.365 38.000 -0.030 0.000 1.244 143 I HN 0.007 nan 8.210 nan 0.000 0.437 144 S N 2.100 117.792 115.700 -0.014 0.000 2.481 144 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 144 S C 1.406 176.072 174.600 0.111 0.000 1.243 144 S CA 0.065 58.289 58.200 0.040 0.000 1.078 144 S CB 0.426 63.671 63.200 0.075 0.000 0.916 144 S HN 0.938 nan 8.310 nan 0.000 0.495 145 A N 5.764 128.657 122.820 0.123 0.000 1.927 145 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 145 A C 1.840 179.665 177.584 0.403 0.000 1.185 145 A CA 1.888 54.111 52.037 0.310 0.000 0.639 145 A CB -1.196 17.884 19.000 0.134 0.000 0.820 145 A HN 1.046 nan 8.150 nan 0.000 0.451 146 Y N 0.604 121.067 120.300 0.272 0.000 2.293 146 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 146 Y C 2.275 178.222 175.900 0.077 0.000 1.137 146 Y CA 1.831 60.032 58.100 0.169 0.000 1.202 146 Y CB -0.381 38.256 38.460 0.295 0.000 0.990 146 Y HN 0.429 nan 8.280 nan 0.000 0.537 147 K N -0.118 120.341 120.400 0.099 0.000 2.057 147 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 147 K C 2.205 178.870 176.600 0.108 0.000 1.050 147 K CA 1.344 57.661 56.287 0.051 0.000 0.935 147 K CB -0.393 32.077 32.500 -0.050 0.000 0.715 147 K HN 0.423 nan 8.250 nan 0.000 0.439 148 L N 0.480 121.768 121.223 0.108 0.000 2.056 148 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 148 L C 2.453 179.453 176.870 0.217 0.000 1.078 148 L CA 1.217 56.150 54.840 0.155 0.000 0.749 148 L CB -0.441 41.676 42.059 0.098 0.000 0.901 148 L HN 0.349 nan 8.230 nan 0.000 0.433 149 A N -0.301 122.552 122.820 0.055 0.000 1.841 149 A HA -0.315 4.005 4.320 -0.000 0.000 0.216 149 A C 2.052 179.549 177.584 -0.145 0.000 1.199 149 A CA 2.001 53.865 52.037 -0.289 0.000 0.621 149 A CB -0.752 17.458 19.000 -1.316 0.000 0.835 149 A HN 0.546 nan 8.150 nan 0.000 0.445 150 Q N -0.914 118.749 119.800 -0.229 0.000 2.135 150 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 150 Q C 2.192 178.089 176.000 -0.171 0.000 0.981 150 Q CA 1.883 57.493 55.803 -0.321 0.000 0.856 150 Q CB -0.540 27.816 28.738 -0.637 0.000 0.902 150 Q HN 0.734 nan 8.270 nan 0.000 0.425 151 T N 0.572 115.214 114.554 0.146 0.000 2.542 151 T HA -0.211 4.139 4.350 -0.000 0.000 0.257 151 T C 2.083 176.885 174.700 0.169 0.000 1.111 151 T CA 1.309 63.557 62.100 0.247 0.000 1.203 151 T CB -0.752 68.292 68.868 0.293 0.000 0.866 151 T HN 0.393 nan 8.240 nan 0.000 0.399 152 C N 1.730 121.170 119.300 0.234 0.000 2.347 152 C HA -0.236 4.224 4.460 -0.000 0.000 0.270 152 C C 3.204 178.279 174.990 0.140 0.000 1.145 152 C CA 0.825 59.990 59.018 0.246 0.000 1.802 152 C CB -1.620 26.356 27.740 0.393 0.000 2.084 152 C HN 0.729 nan 8.230 nan 0.000 0.446 153 A N -0.025 122.847 122.820 0.087 0.000 1.873 153 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 153 A C 2.110 179.677 177.584 -0.028 0.000 1.193 153 A CA 2.220 54.271 52.037 0.024 0.000 0.629 153 A CB -0.602 18.382 19.000 -0.026 0.000 0.826 153 A HN 0.738 nan 8.150 nan 0.000 0.447 154 K N -0.942 119.414 120.400 -0.074 0.000 2.209 154 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 154 K C 2.030 178.581 176.600 -0.082 0.000 1.048 154 K CA 1.536 57.761 56.287 -0.105 0.000 0.940 154 K CB -0.258 32.145 32.500 -0.162 0.000 0.729 154 K HN 0.588 nan 8.250 nan 0.000 0.451 155 M N 0.125 119.687 119.600 -0.064 0.000 2.123 155 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 155 M C 1.859 177.988 176.300 -0.284 0.000 1.069 155 M CA 1.117 56.294 55.300 -0.206 0.000 1.133 155 M CB -0.275 32.195 32.600 -0.217 0.000 1.356 155 M HN 0.047 nan 8.290 nan 0.000 0.415 156 I N 0.942 121.457 120.570 -0.092 0.000 2.133 156 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 156 I C 1.739 177.845 176.117 -0.019 0.000 1.074 156 I CA 1.767 63.072 61.300 0.009 0.000 1.342 156 I CB -1.693 36.367 38.000 0.099 0.000 1.053 156 I HN 0.225 nan 8.210 nan 0.000 0.404 157 D N 1.171 121.555 120.400 -0.026 0.000 2.203 157 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 157 D C 1.594 177.868 176.300 -0.042 0.000 0.997 157 D CA 1.195 55.178 54.000 -0.029 0.000 0.863 157 D CB -0.148 40.624 40.800 -0.046 0.000 0.928 157 D HN 0.358 nan 8.370 nan 0.000 0.458 158 N N -0.854 117.801 118.700 -0.076 0.000 2.184 158 N HA 0.036 4.776 4.740 -0.000 0.000 0.206 158 N C 0.048 175.497 175.510 -0.102 0.000 1.151 158 N CA 0.725 53.730 53.050 -0.076 0.000 0.878 158 N CB 0.755 39.195 38.487 -0.079 0.000 1.014 158 N HN 0.146 nan 8.380 nan 0.000 0.512 159 K N 1.438 121.746 120.400 -0.153 0.000 3.653 159 K HA -0.221 4.099 4.320 -0.000 0.000 0.275 159 K C -0.373 176.013 176.600 -0.355 0.000 0.962 159 K CA 1.220 57.392 56.287 -0.192 0.000 0.773 159 K CB -2.916 29.592 32.500 0.013 0.000 1.463 159 K HN 0.538 nan 8.250 nan 0.000 0.450 160 E N -0.478 119.316 120.200 -0.677 0.000 2.145 160 E HA 0.788 5.138 4.350 -0.000 0.000 0.262 160 E C -0.511 175.566 176.600 -0.870 0.000 0.883 160 E CA -0.814 55.278 56.400 -0.514 0.000 0.748 160 E CB 0.685 30.248 29.700 -0.228 0.000 1.140 160 E HN 0.454 nan 8.360 nan 0.000 0.417 161 F N -0.511 119.399 119.950 -0.066 0.000 2.790 161 F HA 0.331 4.858 4.527 -0.000 0.000 0.337 161 F C 1.163 176.896 175.800 -0.112 0.000 1.163 161 F CA -0.176 57.724 58.000 -0.166 0.000 0.997 161 F CB 0.288 39.205 39.000 -0.138 0.000 1.437 161 F HN 0.495 nan 8.300 nan 0.000 0.512 162 D N 0.178 120.625 120.400 0.077 0.000 2.782 162 D HA -0.204 4.436 4.640 -0.000 0.000 0.230 162 D C 0.599 177.006 176.300 0.178 0.000 1.165 162 D CA 1.506 55.529 54.000 0.039 0.000 0.664 162 D CB -1.644 39.152 40.800 -0.008 0.000 1.056 162 D HN 0.619 nan 8.370 nan 0.000 0.423 163 L N -2.083 119.266 121.223 0.210 0.000 2.526 163 L HA 0.517 4.857 4.340 -0.000 0.000 0.210 163 L C 0.583 177.744 176.870 0.484 0.000 1.048 163 L CA 0.410 55.480 54.840 0.384 0.000 0.852 163 L CB 0.625 42.841 42.059 0.262 0.000 1.128 163 L HN 0.654 nan 8.230 nan 0.000 0.482 164 F N -1.793 118.257 119.950 0.168 0.000 2.631 164 F HA 0.695 5.221 4.527 -0.000 0.000 0.308 164 F C -1.840 173.997 175.800 0.063 0.000 1.097 164 F CA -1.172 56.805 58.000 -0.039 0.000 0.952 164 F CB 1.040 39.994 39.000 -0.076 0.000 1.307 164 F HN -0.281 nan 8.300 nan 0.000 0.450 165 D N 2.776 123.244 120.400 0.114 0.000 2.780 165 D HA 0.480 5.120 4.640 -0.000 0.000 0.242 165 D C -0.738 175.579 176.300 0.028 0.000 1.135 165 D CA -0.117 53.986 54.000 0.172 0.000 0.859 165 D CB 2.948 43.803 40.800 0.092 0.000 1.530 165 D HN 0.623 nan 8.370 nan 0.000 0.493 166 I N 2.557 123.025 120.570 -0.171 0.000 2.312 166 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 166 I C -0.119 175.689 176.117 -0.515 0.000 1.008 166 I CA -0.563 60.503 61.300 -0.390 0.000 1.226 166 I CB 0.576 38.288 38.000 -0.480 0.000 1.371 166 I HN 0.049 nan 8.210 nan 0.000 0.468 167 N N 5.399 123.728 118.700 -0.620 0.000 2.469 167 N HA 0.592 5.332 4.740 -0.000 0.000 0.286 167 N C -1.295 173.623 175.510 -0.988 0.000 1.275 167 N CA -0.670 51.980 53.050 -0.667 0.000 0.790 167 N CB 1.837 40.035 38.487 -0.481 0.000 1.446 167 N HN 0.263 nan 8.380 nan 0.000 0.501 168 Y N -0.361 119.674 120.300 -0.442 0.000 2.576 168 Y HA 0.577 5.127 4.550 -0.000 0.000 0.346 168 Y C -0.478 175.333 175.900 -0.148 0.000 1.018 168 Y CA -0.980 56.992 58.100 -0.214 0.000 1.050 168 Y CB 1.714 40.113 38.460 -0.101 0.000 1.280 168 Y HN 0.267 nan 8.280 nan 0.000 0.474 169 L N 2.192 123.542 121.223 0.213 0.000 2.529 169 L HA 0.368 4.708 4.340 -0.000 0.000 0.246 169 L C -0.312 176.709 176.870 0.252 0.000 1.394 169 L CA -0.397 54.626 54.840 0.304 0.000 0.906 169 L CB 0.434 42.698 42.059 0.342 0.000 1.170 169 L HN 0.681 nan 8.230 nan 0.000 0.501 170 E N 1.454 121.791 120.200 0.228 0.000 2.558 170 E HA 0.151 4.501 4.350 -0.000 0.000 0.255 170 E C -1.139 175.559 176.600 0.163 0.000 0.968 170 E CA 0.117 56.626 56.400 0.181 0.000 0.939 170 E CB 0.670 30.473 29.700 0.171 0.000 0.921 170 E HN 0.366 nan 8.360 nan 0.000 0.477 171 V N 6.375 126.361 119.914 0.120 0.000 2.325 171 V HA 0.135 4.255 4.120 -0.000 0.000 0.280 171 V C -0.613 175.494 176.094 0.021 0.000 1.016 171 V CA -0.861 61.465 62.300 0.043 0.000 0.818 171 V CB 1.413 33.226 31.823 -0.017 0.000 1.019 171 V HN 0.695 nan 8.190 nan 0.000 0.434 172 D N 5.810 126.202 120.400 -0.014 0.000 2.308 172 D HA 0.328 4.968 4.640 -0.000 0.000 0.251 172 D C -0.299 175.954 176.300 -0.078 0.000 1.127 172 D CA 0.066 54.022 54.000 -0.073 0.000 0.876 172 D CB 1.530 42.276 40.800 -0.090 0.000 1.176 172 D HN 0.628 nan 8.370 nan 0.000 0.446 173 W N 0.920 122.084 121.300 -0.226 0.000 3.032 173 W HA 0.585 5.245 4.660 -0.000 0.000 0.341 173 W C -0.826 175.663 176.519 -0.051 0.000 1.202 173 W CA -1.117 56.114 57.345 -0.191 0.000 1.132 173 W CB 0.837 30.115 29.460 -0.304 0.000 1.465 173 W HN 0.353 nan 8.180 nan 0.000 0.576 174 E N 0.848 121.182 120.200 0.224 0.000 2.335 174 E HA 0.412 4.762 4.350 -0.000 0.000 0.280 174 E C -2.029 174.733 176.600 0.270 0.000 0.918 174 E CA -0.997 55.445 56.400 0.070 0.000 0.765 174 E CB 2.288 31.975 29.700 -0.022 0.000 1.218 174 E HN 0.332 nan 8.360 nan 0.000 0.425 175 L N 3.394 124.771 121.223 0.256 0.000 2.536 175 L HA 0.228 4.568 4.340 -0.000 0.000 0.282 175 L C -0.606 176.348 176.870 0.141 0.000 1.147 175 L CA 0.573 55.562 54.840 0.249 0.000 0.936 175 L CB -0.563 41.641 42.059 0.242 0.000 1.279 175 L HN 0.733 nan 8.230 nan 0.000 0.461 176 N N 4.198 122.978 118.700 0.132 0.000 3.083 176 N HA 0.424 5.164 4.740 -0.000 0.000 0.260 176 N C 0.865 176.419 175.510 0.074 0.000 1.163 176 N CA 0.515 53.618 53.050 0.087 0.000 1.060 176 N CB 0.094 38.630 38.487 0.082 0.000 1.345 176 N HN 0.926 nan 8.380 nan 0.000 0.515 177 G N 1.813 110.654 108.800 0.067 0.000 3.675 177 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.275 177 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.275 177 G C 0.622 175.557 174.900 0.059 0.000 1.648 177 G CA -0.089 45.043 45.100 0.054 0.000 1.093 177 G HN 0.461 nan 8.290 nan 0.000 0.617 178 E N 1.320 121.552 120.200 0.054 0.000 2.306 178 E HA 0.186 4.536 4.350 -0.000 0.000 0.201 178 E C 0.275 176.907 176.600 0.053 0.000 0.874 178 E CA 0.634 57.062 56.400 0.048 0.000 0.972 178 E CB 0.150 29.869 29.700 0.031 0.000 0.957 178 E HN 0.596 nan 8.360 nan 0.000 0.492 179 D N 0.598 121.032 120.400 0.057 0.000 2.387 179 D HA 0.308 4.948 4.640 -0.000 0.000 0.251 179 D C 0.179 176.552 176.300 0.122 0.000 1.141 179 D CA -0.239 53.796 54.000 0.058 0.000 0.987 179 D CB 1.408 42.234 40.800 0.043 0.000 1.116 179 D HN -0.081 nan 8.370 nan 0.000 0.491 180 L N 1.025 122.333 121.223 0.141 0.000 2.316 180 L HA 0.353 4.693 4.340 -0.000 0.000 0.280 180 L C -0.580 176.545 176.870 0.424 0.000 1.006 180 L CA -0.861 54.170 54.840 0.319 0.000 0.836 180 L CB 1.549 43.776 42.059 0.280 0.000 1.221 180 L HN -0.054 nan 8.230 nan 0.000 0.418 181 V N 1.583 121.728 119.914 0.384 0.000 2.532 181 V HA 0.244 4.364 4.120 -0.000 0.000 0.295 181 V C 0.137 176.422 176.094 0.319 0.000 1.041 181 V CA -0.754 61.752 62.300 0.343 0.000 0.926 181 V CB 2.136 34.072 31.823 0.187 0.000 0.992 181 V HN 0.885 nan 8.190 nan 0.000 0.457 182 C N 5.438 124.901 119.300 0.271 0.000 2.499 182 C HA 0.454 4.914 4.460 -0.000 0.000 0.386 182 C C 1.656 176.677 174.990 0.051 0.000 1.293 182 C CA 0.260 59.315 59.018 0.062 0.000 1.884 182 C CB -0.268 27.487 27.740 0.024 0.000 2.509 182 C HN 0.877 nan 8.230 nan 0.000 0.566 183 V N 3.690 123.611 119.914 0.012 0.000 2.685 183 V HA 0.303 4.423 4.120 -0.000 0.000 0.244 183 V C 0.804 176.894 176.094 -0.006 0.000 1.054 183 V CA 1.281 63.583 62.300 0.003 0.000 1.076 183 V CB -0.624 31.189 31.823 -0.017 0.000 0.725 183 V HN 0.908 nan 8.190 nan 0.000 0.467 184 S N -0.194 115.499 115.700 -0.011 0.000 2.625 184 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 184 S C -0.692 173.926 174.600 0.029 0.000 1.161 184 S CA 0.256 58.460 58.200 0.007 0.000 0.820 184 S CB 2.001 65.207 63.200 0.009 0.000 1.137 184 S HN 1.156 nan 8.310 nan 0.000 0.470 185 T N 0.063 114.661 114.554 0.075 0.000 2.991 185 T HA 0.741 5.091 4.350 -0.000 0.000 0.303 185 T C -0.514 174.358 174.700 0.286 0.000 1.015 185 T CA -0.523 61.671 62.100 0.155 0.000 1.007 185 T CB 1.317 70.266 68.868 0.135 0.000 1.034 185 T HN 0.469 nan 8.240 nan 0.000 0.446 186 S N 1.837 117.719 115.700 0.303 0.000 2.748 186 S HA 0.971 5.441 4.470 -0.000 0.000 0.299 186 S C -1.266 173.566 174.600 0.387 0.000 1.119 186 S CA -0.753 57.640 58.200 0.321 0.000 0.997 186 S CB 0.988 64.304 63.200 0.194 0.000 1.223 186 S HN 0.853 nan 8.310 nan 0.000 0.541 187 F N -0.662 119.293 119.950 0.009 0.000 2.740 187 F HA 0.577 5.104 4.527 -0.000 0.000 0.312 187 F C -1.017 174.731 175.800 -0.086 0.000 1.121 187 F CA -0.089 57.826 58.000 -0.142 0.000 0.977 187 F CB 0.326 38.889 39.000 -0.728 0.000 1.265 187 F HN 0.846 nan 8.300 nan 0.000 0.443 188 A N 3.058 125.394 122.820 -0.806 0.000 2.483 188 A HA 0.772 5.092 4.320 -0.000 0.000 0.306 188 A C -1.999 175.304 177.584 -0.468 0.000 1.137 188 A CA -0.813 50.987 52.037 -0.396 0.000 0.626 188 A CB 1.700 20.589 19.000 -0.185 0.000 1.352 188 A HN 0.648 nan 8.150 nan 0.000 0.508 189 E N -0.357 119.719 120.200 -0.208 0.000 2.278 189 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 189 E C -0.034 176.467 176.600 -0.165 0.000 0.890 189 E CA -0.776 55.517 56.400 -0.179 0.000 0.770 189 E CB 2.189 31.830 29.700 -0.099 0.000 1.212 189 E HN 0.531 nan 8.360 nan 0.000 0.415 190 L N 2.470 123.549 121.223 -0.241 0.000 2.083 190 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 190 L C 1.181 177.712 176.870 -0.564 0.000 1.083 190 L CA 1.907 56.532 54.840 -0.358 0.000 0.752 190 L CB -0.143 41.593 42.059 -0.538 0.000 0.899 190 L HN 0.588 nan 8.230 nan 0.000 0.433 191 F N -1.331 118.320 119.950 -0.498 0.000 2.693 191 F HA 0.110 4.637 4.527 -0.000 0.000 0.303 191 F C 1.412 177.013 175.800 -0.331 0.000 1.143 191 F CA -0.175 57.298 58.000 -0.878 0.000 1.389 191 F CB -0.015 38.505 39.000 -0.799 0.000 1.060 191 F HN -0.042 nan 8.300 nan 0.000 0.535 192 K N 0.115 120.522 120.400 0.011 0.000 2.536 192 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 192 K C -0.119 176.561 176.600 0.132 0.000 1.063 192 K CA -0.084 56.284 56.287 0.134 0.000 1.063 192 K CB 0.579 33.126 32.500 0.079 0.000 0.843 192 K HN 0.021 nan 8.250 nan 0.000 0.521 193 S N -0.273 115.509 115.700 0.137 0.000 2.566 193 S HA 0.373 4.843 4.470 -0.000 0.000 0.298 193 S C -1.020 173.593 174.600 0.023 0.000 1.083 193 S CA -0.642 57.599 58.200 0.070 0.000 0.978 193 S CB 1.316 64.496 63.200 -0.034 0.000 1.073 193 S HN 0.124 nan 8.310 nan 0.000 0.491 194 E N 3.951 124.139 120.200 -0.019 0.000 2.081 194 E HA 0.241 4.591 4.350 -0.000 0.000 0.270 194 E C -1.394 175.058 176.600 -0.248 0.000 1.180 194 E CA -2.148 54.198 56.400 -0.091 0.000 0.926 194 E CB 0.889 30.587 29.700 -0.004 0.000 1.035 194 E HN 0.415 nan 8.360 nan 0.000 0.418 195 P HA -0.201 nan 4.420 nan 0.000 0.218 195 P C 0.532 177.625 177.300 -0.345 0.000 1.146 195 P CA 1.104 63.834 63.100 -0.616 0.000 0.820 195 P CB 0.369 31.278 31.700 -1.318 0.000 0.778 196 S N -0.182 115.309 115.700 -0.347 0.000 2.481 196 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 196 S C 1.506 175.802 174.600 -0.507 0.000 0.996 196 S CA 0.764 58.686 58.200 -0.462 0.000 0.942 196 S CB -0.421 62.649 63.200 -0.216 0.000 0.768 196 S HN 0.412 nan 8.310 nan 0.000 0.520 197 E N 0.449 120.487 120.200 -0.271 0.000 2.481 197 E HA 0.193 4.543 4.350 -0.000 0.000 0.198 197 E C -0.519 176.068 176.600 -0.022 0.000 1.027 197 E CA -0.146 56.177 56.400 -0.127 0.000 0.900 197 E CB 0.218 29.874 29.700 -0.073 0.000 0.993 197 E HN 0.405 nan 8.360 nan 0.000 0.482 198 L N 2.286 123.506 121.223 -0.006 0.000 2.385 198 L HA 0.128 4.468 4.340 -0.000 0.000 0.281 198 L C 0.045 177.151 176.870 0.394 0.000 1.106 198 L CA -0.278 54.686 54.840 0.208 0.000 0.856 198 L CB -0.134 42.087 42.059 0.271 0.000 1.186 198 L HN 0.167 nan 8.230 nan 0.000 0.453 199 Y N 5.059 125.475 120.300 0.194 0.000 2.511 199 Y HA 0.285 4.835 4.550 -0.000 0.000 0.332 199 Y C 0.061 176.022 175.900 0.101 0.000 1.177 199 Y CA -0.378 57.820 58.100 0.164 0.000 1.422 199 Y CB 0.589 39.111 38.460 0.103 0.000 1.271 199 Y HN 0.396 nan 8.280 nan 0.000 0.550 200 I N 6.587 126.852 120.570 -0.509 0.000 2.411 200 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 200 I C -0.701 174.774 176.117 -1.069 0.000 1.012 200 I CA -0.716 60.144 61.300 -0.733 0.000 1.119 200 I CB 1.145 38.719 38.000 -0.710 0.000 1.261 200 I HN 0.613 nan 8.210 nan 0.000 0.448 201 N N 6.195 124.351 118.700 -0.907 0.000 2.767 201 N HA 0.120 4.860 4.740 -0.000 0.000 0.238 201 N C 0.444 175.756 175.510 -0.330 0.000 1.083 201 N CA -0.376 52.338 53.050 -0.560 0.000 0.964 201 N CB 0.370 38.654 38.487 -0.339 0.000 1.252 201 N HN 0.449 nan 8.380 nan 0.000 0.512 202 W N 2.451 123.667 121.300 -0.140 0.000 2.364 202 W HA -0.099 4.561 4.660 -0.000 0.000 0.281 202 W C 2.011 178.499 176.519 -0.052 0.000 1.219 202 W CA 0.937 58.231 57.345 -0.085 0.000 1.220 202 W CB -0.259 29.148 29.460 -0.089 0.000 1.127 202 W HN 0.626 nan 8.180 nan 0.000 0.556 203 A N 0.164 123.074 122.820 0.150 0.000 1.975 203 A HA 0.337 4.657 4.320 -0.000 0.000 0.215 203 A C 1.720 179.324 177.584 0.034 0.000 1.170 203 A CA 0.935 53.022 52.037 0.084 0.000 0.656 203 A CB -0.771 18.287 19.000 0.097 0.000 0.821 203 A HN 0.062 nan 8.150 nan 0.000 0.449 204 A N -0.600 122.222 122.820 0.003 0.000 3.117 204 A HA 0.540 4.860 4.320 -0.000 0.000 0.255 204 A C 1.037 178.598 177.584 -0.039 0.000 1.583 204 A CA 0.550 52.574 52.037 -0.021 0.000 1.234 204 A CB -1.764 17.213 19.000 -0.039 0.000 1.076 204 A HN 2.007 nan 8.150 nan 0.000 0.653 205 A N 0.221 123.036 122.820 -0.009 0.000 2.800 205 A HA -0.200 4.120 4.320 -0.000 0.000 0.292 205 A C 0.990 178.565 177.584 -0.016 0.000 1.474 205 A CA 0.864 52.903 52.037 0.003 0.000 0.744 205 A CB -2.678 16.323 19.000 0.000 0.000 1.044 205 A HN 1.714 nan 8.150 nan 0.000 0.489 206 M N -2.167 117.411 119.600 -0.037 0.000 2.322 206 M HA -0.256 4.224 4.480 -0.000 0.000 0.197 206 M C 0.294 176.469 176.300 -0.208 0.000 0.385 206 M CA 1.594 56.798 55.300 -0.160 0.000 0.418 206 M CB -1.491 31.124 32.600 0.025 0.000 1.388 206 M HN 0.723 nan 8.290 nan 0.000 0.887 207 Q N 1.303 120.992 119.800 -0.185 0.000 2.259 207 Q HA 0.616 4.956 4.340 -0.000 0.000 0.249 207 Q C 0.140 176.003 176.000 -0.228 0.000 0.914 207 Q CA -0.325 55.380 55.803 -0.163 0.000 0.904 207 Q CB 1.747 30.407 28.738 -0.129 0.000 1.213 207 Q HN 0.664 nan 8.270 nan 0.000 0.428 208 I N -0.869 119.602 120.570 -0.165 0.000 2.532 208 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 208 I C -0.524 175.476 176.117 -0.195 0.000 1.014 208 I CA -0.450 60.769 61.300 -0.135 0.000 1.340 208 I CB 0.920 38.935 38.000 0.024 0.000 1.422 208 I HN 0.419 nan 8.210 nan 0.000 0.528 209 Q N 5.127 124.859 119.800 -0.113 0.000 2.397 209 Q HA 0.766 5.106 4.340 -0.000 0.000 0.275 209 Q C -1.400 174.592 176.000 -0.013 0.000 1.090 209 Q CA -0.614 55.078 55.803 -0.185 0.000 0.809 209 Q CB 2.870 31.569 28.738 -0.066 0.000 1.362 209 Q HN 0.736 nan 8.270 nan 0.000 0.431 210 F N -2.634 117.207 119.950 -0.181 0.000 2.919 210 F HA 0.320 4.847 4.527 -0.000 0.000 0.330 210 F C -2.112 173.513 175.800 -0.293 0.000 1.136 210 F CA -1.075 56.818 58.000 -0.179 0.000 0.901 210 F CB 0.773 39.708 39.000 -0.108 0.000 1.321 210 F HN 0.469 nan 8.300 nan 0.000 0.449 211 H N 1.606 120.892 119.070 0.359 0.000 2.467 211 H HA 0.508 5.064 4.556 -0.000 0.000 0.326 211 H C 0.886 176.393 175.328 0.299 0.000 1.094 211 H CA -0.273 55.903 56.048 0.214 0.000 1.253 211 H CB 2.622 32.440 29.762 0.093 0.000 1.439 211 H HN 0.674 nan 8.280 nan 0.000 0.479 212 V N 4.052 124.178 119.914 0.352 0.000 2.278 212 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 212 V C 2.275 178.438 176.094 0.115 0.000 1.062 212 V CA 2.523 64.955 62.300 0.220 0.000 1.038 212 V CB -0.472 31.458 31.823 0.180 0.000 0.646 212 V HN 0.709 nan 8.190 nan 0.000 0.447 213 R N 0.474 121.052 120.500 0.130 0.000 2.366 213 R HA -0.025 4.315 4.340 -0.000 0.000 0.201 213 R C 0.305 176.635 176.300 0.051 0.000 1.057 213 R CA 1.359 57.506 56.100 0.077 0.000 1.086 213 R CB -0.325 30.008 30.300 0.055 0.000 0.914 213 R HN 0.464 nan 8.270 nan 0.000 0.476 214 D N 0.406 120.841 120.400 0.058 0.000 2.785 214 D HA 0.091 4.731 4.640 -0.000 0.000 0.324 214 D C -1.177 175.093 176.300 -0.050 0.000 1.523 214 D CA -0.323 53.693 54.000 0.027 0.000 0.789 214 D CB 0.728 41.577 40.800 0.081 0.000 1.171 214 D HN 0.118 nan 8.370 nan 0.000 0.447 215 L N 1.974 123.113 121.223 -0.140 0.000 2.307 215 L HA 0.321 4.661 4.340 -0.000 0.000 0.284 215 L C -0.470 176.286 176.870 -0.190 0.000 1.023 215 L CA -0.484 54.168 54.840 -0.314 0.000 0.810 215 L CB 1.237 42.913 42.059 -0.639 0.000 1.231 215 L HN -0.094 nan 8.230 nan 0.000 0.423 216 D N 3.008 123.311 120.400 -0.161 0.000 2.399 216 D HA 0.174 4.814 4.640 -0.000 0.000 0.241 216 D C -0.185 176.084 176.300 -0.051 0.000 1.133 216 D CA -0.176 53.779 54.000 -0.076 0.000 0.890 216 D CB 0.590 41.361 40.800 -0.048 0.000 1.201 216 D HN 0.416 nan 8.370 nan 0.000 0.432 217 Q N 0.819 120.622 119.800 0.004 0.000 2.112 217 Q HA 0.212 4.552 4.340 -0.000 0.000 0.222 217 Q C 0.232 176.294 176.000 0.103 0.000 0.798 217 Q CA -0.299 55.532 55.803 0.045 0.000 1.060 217 Q CB 1.378 30.137 28.738 0.034 0.000 1.184 217 Q HN 0.693 nan 8.270 nan 0.000 0.475 218 G N 0.884 109.746 108.800 0.102 0.000 2.519 218 G HA2 0.371 4.331 3.960 -0.000 0.000 0.306 218 G HA3 0.371 4.331 3.960 -0.000 0.000 0.306 218 G C -1.002 174.043 174.900 0.241 0.000 0.965 218 G CA -0.011 45.163 45.100 0.123 0.000 1.291 218 G HN 0.138 nan 8.290 nan 0.000 0.450 219 F N 1.865 121.846 119.950 0.051 0.000 3.588 219 F HA 0.366 4.893 4.527 -0.000 0.000 0.396 219 F C 0.197 176.040 175.800 0.073 0.000 1.213 219 F CA -0.486 57.560 58.000 0.076 0.000 1.387 219 F CB 0.301 39.393 39.000 0.153 0.000 2.059 219 F HN 0.365 nan 8.300 nan 0.000 0.754 220 N N 2.681 121.210 118.700 -0.284 0.000 2.320 220 N HA 0.487 5.227 4.740 -0.000 0.000 0.237 220 N C 0.740 176.016 175.510 -0.391 0.000 1.129 220 N CA 0.146 53.060 53.050 -0.227 0.000 0.854 220 N CB 0.350 38.765 38.487 -0.121 0.000 1.083 220 N HN 0.767 nan 8.380 nan 0.000 0.504 221 G N -1.080 107.189 108.800 -0.885 0.000 2.666 221 G HA2 0.445 4.405 3.960 -0.000 0.000 0.207 221 G HA3 0.445 4.405 3.960 -0.000 0.000 0.207 221 G C 0.382 175.105 174.900 -0.294 0.000 1.481 221 G CA 0.649 45.342 45.100 -0.679 0.000 1.071 221 G HN 0.495 nan 8.290 nan 0.000 0.572 222 T N -2.276 112.217 114.554 -0.102 0.000 2.940 222 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 222 T C 1.318 176.099 174.700 0.135 0.000 1.033 222 T CA -0.452 61.638 62.100 -0.016 0.000 1.033 222 T CB 1.934 70.730 68.868 -0.120 0.000 1.079 222 T HN 0.307 nan 8.240 nan 0.000 0.496 223 R N 1.513 121.956 120.500 -0.096 0.000 2.075 223 R HA 0.061 4.401 4.340 -0.000 0.000 0.232 223 R C 2.680 178.906 176.300 -0.124 0.000 1.126 223 R CA 2.698 58.726 56.100 -0.120 0.000 0.963 223 R CB -1.204 28.933 30.300 -0.273 0.000 0.858 223 R HN 0.903 nan 8.270 nan 0.000 0.435 224 E N 0.106 119.938 120.200 -0.612 0.000 2.049 224 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 224 E C 2.099 178.758 176.600 0.097 0.000 1.007 224 E CA 2.302 58.531 56.400 -0.284 0.000 0.809 224 E CB -1.387 28.091 29.700 -0.371 0.000 0.749 224 E HN 0.723 nan 8.360 nan 0.000 0.450 225 E N -0.724 119.532 120.200 0.093 0.000 2.023 225 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 225 E C 1.889 178.673 176.600 0.306 0.000 1.003 225 E CA 1.523 58.036 56.400 0.188 0.000 0.809 225 E CB -1.415 28.389 29.700 0.175 0.000 0.755 225 E HN 0.798 nan 8.360 nan 0.000 0.449 226 W N 0.739 122.195 121.300 0.261 0.000 2.290 226 W HA -0.225 4.435 4.660 -0.000 0.000 0.318 226 W C 2.747 179.362 176.519 0.160 0.000 1.248 226 W CA 2.953 60.374 57.345 0.128 0.000 1.263 226 W CB -0.122 29.308 29.460 -0.050 0.000 1.147 226 W HN 0.462 nan 8.180 nan 0.000 0.494 227 A N 0.002 123.179 122.820 0.595 0.000 1.877 227 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 227 A C 2.057 179.866 177.584 0.375 0.000 1.186 227 A CA 1.771 54.126 52.037 0.530 0.000 0.620 227 A CB -0.743 18.518 19.000 0.435 0.000 0.822 227 A HN 0.146 nan 8.150 nan 0.000 0.443 228 K N 0.475 121.039 120.400 0.274 0.000 1.965 228 K HA -0.140 4.180 4.320 -0.000 0.000 0.214 228 K C 2.524 179.223 176.600 0.165 0.000 1.046 228 K CA 1.770 58.174 56.287 0.194 0.000 0.944 228 K CB -0.986 31.604 32.500 0.150 0.000 0.726 228 K HN 0.656 nan 8.250 nan 0.000 0.441 229 S N 0.757 116.533 115.700 0.126 0.000 2.389 229 S HA -0.278 4.192 4.470 -0.000 0.000 0.231 229 S C 2.146 176.795 174.600 0.080 0.000 1.052 229 S CA 1.799 60.039 58.200 0.065 0.000 1.053 229 S CB -1.057 62.143 63.200 -0.000 0.000 0.886 229 S HN 0.375 nan 8.310 nan 0.000 0.456 230 Y N 2.707 122.961 120.300 -0.077 0.000 2.145 230 Y HA -0.005 4.545 4.550 -0.000 0.000 0.286 230 Y C 2.118 178.136 175.900 0.197 0.000 1.145 230 Y CA 1.260 59.355 58.100 -0.008 0.000 1.148 230 Y CB -0.656 37.792 38.460 -0.021 0.000 0.981 230 Y HN 0.231 nan 8.280 nan 0.000 0.507 231 L N 0.355 121.660 121.223 0.137 0.000 2.129 231 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 231 L C 2.577 179.507 176.870 0.099 0.000 1.087 231 L CA 2.060 56.956 54.840 0.094 0.000 0.757 231 L CB -0.565 41.584 42.059 0.149 0.000 0.896 231 L HN 0.209 nan 8.230 nan 0.000 0.434 232 K N -0.611 119.845 120.400 0.092 0.000 2.031 232 K HA -0.238 4.082 4.320 -0.000 0.000 0.205 232 K C 2.294 178.944 176.600 0.084 0.000 1.049 232 K CA 1.304 57.642 56.287 0.085 0.000 0.939 232 K CB -0.110 32.440 32.500 0.082 0.000 0.717 232 K HN 0.207 nan 8.250 nan 0.000 0.438 233 H N -0.220 118.834 119.070 -0.026 0.000 2.353 233 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 233 H C 1.702 176.999 175.328 -0.052 0.000 1.090 233 H CA 2.142 58.171 56.048 -0.032 0.000 1.327 233 H CB -0.447 29.302 29.762 -0.021 0.000 1.383 233 H HN 0.308 nan 8.280 nan 0.000 0.508 234 F N 0.013 119.688 119.950 -0.458 0.000 2.171 234 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 234 F C 2.084 177.842 175.800 -0.070 0.000 1.090 234 F CA 1.398 59.148 58.000 -0.417 0.000 1.293 234 F CB -0.367 38.258 39.000 -0.625 0.000 1.013 234 F HN 0.067 nan 8.300 nan 0.000 0.486 235 V N -0.529 119.378 119.914 -0.011 0.000 2.591 235 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 235 V C 2.252 178.272 176.094 -0.123 0.000 1.053 235 V CA 2.031 64.300 62.300 -0.052 0.000 1.068 235 V CB -0.812 31.052 31.823 0.069 0.000 0.689 235 V HN 0.384 nan 8.190 nan 0.000 0.462 236 T N -0.142 114.363 114.554 -0.081 0.000 2.622 236 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 236 T C 1.945 176.581 174.700 -0.107 0.000 1.047 236 T CA 1.528 63.592 62.100 -0.060 0.000 1.159 236 T CB -0.286 68.592 68.868 0.016 0.000 0.863 236 T HN 0.400 nan 8.240 nan 0.000 0.422 237 Q N 0.823 120.552 119.800 -0.119 0.000 2.291 237 Q HA 0.098 4.438 4.340 -0.000 0.000 0.206 237 Q C 2.537 178.351 176.000 -0.309 0.000 0.976 237 Q CA 1.144 56.918 55.803 -0.048 0.000 0.875 237 Q CB -0.728 28.093 28.738 0.138 0.000 0.927 237 Q HN 0.586 nan 8.270 nan 0.000 0.450 238 A N 1.110 123.661 122.820 -0.449 0.000 1.902 238 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 238 A C 2.049 179.286 177.584 -0.578 0.000 1.181 238 A CA 1.560 53.088 52.037 -0.848 0.000 0.623 238 A CB -0.350 18.278 19.000 -0.620 0.000 0.818 238 A HN 0.361 nan 8.150 nan 0.000 0.443 239 E N -1.356 118.643 120.200 -0.336 0.000 2.051 239 E HA -0.100 4.250 4.350 -0.000 0.000 0.189 239 E C 2.797 179.268 176.600 -0.215 0.000 0.979 239 E CA 1.183 57.443 56.400 -0.233 0.000 0.803 239 E CB -0.238 29.378 29.700 -0.141 0.000 0.761 239 E HN 0.702 nan 8.360 nan 0.000 0.451 240 Q N 1.201 120.889 119.800 -0.186 0.000 2.030 240 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 240 Q C 1.995 177.891 176.000 -0.173 0.000 0.986 240 Q CA 2.236 57.962 55.803 -0.128 0.000 0.843 240 Q CB -0.785 27.919 28.738 -0.057 0.000 0.904 240 Q HN 0.086 nan 8.270 nan 0.000 0.420 241 R N 0.764 121.080 120.500 -0.307 0.000 2.094 241 R HA -0.037 4.303 4.340 -0.000 0.000 0.239 241 R C 2.466 178.593 176.300 -0.288 0.000 1.137 241 R CA 2.613 58.489 56.100 -0.374 0.000 0.943 241 R CB -1.237 28.481 30.300 -0.970 0.000 0.850 241 R HN 0.589 nan 8.270 nan 0.000 0.433 242 A N 1.035 123.642 122.820 -0.355 0.000 1.903 242 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 242 A C 2.264 179.771 177.584 -0.130 0.000 1.191 242 A CA 2.026 53.924 52.037 -0.232 0.000 0.638 242 A CB -0.715 18.142 19.000 -0.238 0.000 0.823 242 A HN 0.389 nan 8.150 nan 0.000 0.451 243 I N -0.558 119.937 120.570 -0.125 0.000 2.163 243 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 243 I C 2.297 178.375 176.117 -0.064 0.000 1.081 243 I CA 1.829 63.081 61.300 -0.080 0.000 1.353 243 I CB -1.360 36.596 38.000 -0.073 0.000 1.054 243 I HN 0.359 nan 8.210 nan 0.000 0.407 244 S N -0.114 115.544 115.700 -0.069 0.000 2.881 244 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 244 S C 1.442 176.004 174.600 -0.064 0.000 0.965 244 S CA 0.271 58.435 58.200 -0.059 0.000 0.998 244 S CB -0.387 62.792 63.200 -0.035 0.000 0.795 244 S HN 0.352 nan 8.310 nan 0.000 0.518 245 M N 0.167 119.751 119.600 -0.025 0.000 2.777 245 M HA 0.351 4.831 4.480 -0.000 0.000 0.244 245 M C 1.138 177.495 176.300 0.095 0.000 1.457 245 M CA 0.522 55.880 55.300 0.097 0.000 1.174 245 M CB 0.229 32.929 32.600 0.167 0.000 1.321 245 M HN 0.482 nan 8.290 nan 0.000 0.546 246 I N -0.519 120.076 120.570 0.042 0.000 3.605 246 I HA 0.049 4.219 4.170 -0.000 0.000 0.301 246 I C -0.163 175.961 176.117 0.013 0.000 1.267 246 I CA 0.453 61.781 61.300 0.047 0.000 1.236 246 I CB -0.760 37.253 38.000 0.021 0.000 1.010 246 I HN 0.278 nan 8.210 nan 0.000 0.491 247 D N -0.157 120.214 120.400 -0.048 0.000 2.538 247 D HA 0.030 4.670 4.640 -0.000 0.000 0.241 247 D C 1.202 177.415 176.300 -0.146 0.000 1.297 247 D CA -0.238 53.722 54.000 -0.067 0.000 0.804 247 D CB 0.042 40.805 40.800 -0.062 0.000 1.122 247 D HN 0.333 nan 8.370 nan 0.000 0.519 248 K N -0.940 119.267 120.400 -0.322 0.000 2.464 248 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 248 K C 0.035 176.259 176.600 -0.626 0.000 1.186 248 K CA 0.155 56.093 56.287 -0.581 0.000 0.990 248 K CB 0.487 32.428 32.500 -0.931 0.000 1.003 248 K HN -0.012 nan 8.250 nan 0.000 0.562 249 F N -1.460 118.582 119.950 0.153 0.000 2.577 249 F HA 0.149 4.676 4.527 -0.000 0.000 0.282 249 F C 1.576 177.492 175.800 0.194 0.000 0.957 249 F CA -0.327 57.764 58.000 0.153 0.000 1.168 249 F CB -0.224 38.776 39.000 0.000 0.000 0.958 249 F HN -0.287 nan 8.300 nan 0.000 0.702 250 V N 1.227 121.309 119.914 0.280 0.000 2.267 250 V HA -0.136 3.984 4.120 -0.000 0.000 0.228 250 V C 2.688 178.905 176.094 0.206 0.000 1.040 250 V CA 2.831 65.251 62.300 0.201 0.000 1.010 250 V CB -1.355 30.541 31.823 0.122 0.000 0.649 250 V HN 0.233 nan 8.190 nan 0.000 0.464 251 K N 0.577 121.050 120.400 0.122 0.000 2.052 251 K HA -0.272 4.048 4.320 -0.000 0.000 0.215 251 K C 0.511 177.167 176.600 0.093 0.000 1.053 251 K CA 2.681 59.017 56.287 0.083 0.000 0.934 251 K CB -2.925 29.594 32.500 0.031 0.000 0.717 251 K HN 0.640 nan 8.250 nan 0.000 0.450 252 P HA -0.135 nan 4.420 nan 0.000 0.217 252 P C 0.861 178.114 177.300 -0.080 0.000 1.151 252 P CA 1.313 64.396 63.100 -0.028 0.000 0.849 252 P CB -0.109 31.562 31.700 -0.049 0.000 0.787 253 F N -1.456 118.570 119.950 0.125 0.000 2.746 253 F HA 0.218 4.745 4.527 -0.000 0.000 0.297 253 F C 1.915 177.857 175.800 0.236 0.000 1.113 253 F CA 0.131 58.272 58.000 0.234 0.000 1.367 253 F CB -0.466 38.647 39.000 0.189 0.000 1.111 253 F HN -0.241 nan 8.300 nan 0.000 0.590 254 K N 1.472 122.038 120.400 0.278 0.000 2.589 254 K HA -0.172 4.147 4.320 -0.000 0.000 0.195 254 K C 2.201 178.868 176.600 0.111 0.000 1.040 254 K CA 1.015 57.407 56.287 0.176 0.000 0.950 254 K CB -0.082 32.483 32.500 0.108 0.000 0.781 254 K HN 0.315 nan 8.250 nan 0.000 0.486 255 K N -0.123 120.315 120.400 0.063 0.000 2.155 255 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 255 K C 1.522 178.039 176.600 -0.139 0.000 1.052 255 K CA 1.318 57.541 56.287 -0.107 0.000 0.948 255 K CB -0.809 31.524 32.500 -0.278 0.000 0.728 255 K HN 0.333 nan 8.250 nan 0.000 0.448 256 Y N 0.451 120.785 120.300 0.056 0.000 2.561 256 Y HA 0.197 4.747 4.550 -0.000 0.000 0.291 256 Y C 1.307 177.234 175.900 0.045 0.000 1.141 256 Y CA 0.255 58.388 58.100 0.055 0.000 1.303 256 Y CB -0.392 38.119 38.460 0.085 0.000 1.015 256 Y HN 0.464 nan 8.280 nan 0.000 0.547 257 I N 0.000 120.673 120.570 0.171 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 257 I CA 0.000 61.365 61.300 0.108 0.000 1.566 257 I CB 0.000 38.063 38.000 0.106 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494