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 1ihi_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKYQCVKLND GHFMPVLGFG TYAPAEVPKS KALEAVKLAI EAGFHHIDSA DATA SEQUENCE HVYNNEEQVG LAIRSKIADG SVKREDIFYT SKLWSNSHRP ELVRPALERS DATA SEQUENCE LKNLQLDYVD LYLIHFPVSV KPGEEVIPKD ENGKILFDTV DLCATWEAME DATA SEQUENCE KCKDAGLAKS IGVSNFNHRL LEMILNKPGL KYKPVCNQVE CHPYFNQRKL DATA SEQUENCE LDFCKSKDIV LVAYSALGSH REEPWVDPNS PVLLEDPVLC ALAKKHKRTP DATA SEQUENCE ALIALRYQLQ RGVVVLAKSY NEQRIRQNVQ VFEFQLTSEE MKAIDGLNRN DATA SEQUENCE VRYLTLDIFA GPPNYPFSDE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.620 174.600 0.034 0.000 1.055 3 S CA 0.000 58.270 58.200 0.117 0.000 1.107 3 S CB 0.000 63.273 63.200 0.122 0.000 0.593 4 K N 1.297 121.609 120.400 -0.146 0.000 6.004 4 K HA -0.076 4.244 4.320 0.001 0.000 0.832 4 K C -1.705 174.781 176.600 -0.190 0.000 1.898 4 K CA 1.027 57.144 56.287 -0.283 0.000 1.619 4 K CB -2.075 30.332 32.500 -0.154 0.000 2.304 4 K HN 0.870 nan 8.250 nan 0.000 0.279 5 Y N -1.565 118.597 120.300 -0.230 0.000 2.588 5 Y HA 0.471 5.022 4.550 0.000 0.000 0.343 5 Y C 0.244 176.018 175.900 -0.210 0.000 1.065 5 Y CA -1.373 56.572 58.100 -0.259 0.000 1.038 5 Y CB 0.949 39.265 38.460 -0.240 0.000 1.297 5 Y HN 0.237 nan 8.280 nan 0.000 0.467 6 Q N 1.751 121.491 119.800 -0.100 0.000 2.281 6 Q HA 0.395 4.735 4.340 0.001 0.000 0.267 6 Q C -0.916 175.173 176.000 0.148 0.000 1.053 6 Q CA 0.024 55.822 55.803 -0.009 0.000 0.905 6 Q CB 0.633 29.388 28.738 0.028 0.000 1.195 6 Q HN 0.721 nan 8.270 nan 0.000 0.398 7 C N 1.810 121.186 119.300 0.126 0.000 2.771 7 C HA 0.780 5.240 4.460 0.001 0.000 0.333 7 C C -0.157 174.962 174.990 0.215 0.000 1.267 7 C CA -0.831 58.314 59.018 0.211 0.000 1.721 7 C CB 1.868 29.767 27.740 0.264 0.000 2.222 7 C HN 0.660 nan 8.230 nan 0.000 0.485 8 V N 1.525 121.557 119.914 0.196 0.000 2.789 8 V HA 0.489 4.609 4.120 0.001 0.000 0.311 8 V C -0.544 175.521 176.094 -0.050 0.000 1.073 8 V CA -0.484 61.878 62.300 0.102 0.000 0.921 8 V CB 1.743 33.589 31.823 0.039 0.000 1.009 8 V HN 0.859 nan 8.190 nan 0.000 0.426 9 K N 6.095 126.362 120.400 -0.223 0.000 2.349 9 K HA 0.401 4.721 4.320 0.001 0.000 0.289 9 K C -0.512 175.864 176.600 -0.373 0.000 1.064 9 K CA -0.339 55.510 56.287 -0.729 0.000 0.947 9 K CB 0.349 32.485 32.500 -0.606 0.000 1.007 9 K HN 0.663 nan 8.250 nan 0.000 0.478 10 L N 3.349 124.374 121.223 -0.330 0.000 2.464 10 L HA 0.027 4.367 4.340 0.001 0.000 0.264 10 L C 1.586 178.385 176.870 -0.118 0.000 1.199 10 L CA -0.460 54.304 54.840 -0.128 0.000 0.818 10 L CB 0.327 42.381 42.059 -0.009 0.000 1.102 10 L HN 0.749 nan 8.230 nan 0.000 0.473 11 N N 0.183 118.852 118.700 -0.051 0.000 2.635 11 N HA -0.188 4.552 4.740 0.001 0.000 0.191 11 N C 0.486 175.989 175.510 -0.012 0.000 1.155 11 N CA 0.933 53.963 53.050 -0.033 0.000 0.927 11 N CB -0.388 38.094 38.487 -0.007 0.000 0.976 11 N HN 0.686 nan 8.380 nan 0.000 0.448 12 D N -2.672 117.717 120.400 -0.018 0.000 2.462 12 D HA 0.211 4.852 4.640 0.001 0.000 0.221 12 D C 1.140 177.367 176.300 -0.121 0.000 1.173 12 D CA 0.043 54.032 54.000 -0.019 0.000 0.831 12 D CB -0.245 40.566 40.800 0.018 0.000 1.001 12 D HN 0.243 nan 8.370 nan 0.000 0.499 13 G N 0.227 108.933 108.800 -0.157 0.000 2.268 13 G HA2 -0.266 3.695 3.960 0.001 0.000 0.240 13 G HA3 -0.266 3.695 3.960 0.001 0.000 0.240 13 G C 0.363 175.107 174.900 -0.261 0.000 1.010 13 G CA 0.058 45.029 45.100 -0.213 0.000 0.618 13 G HN 0.513 nan 8.290 nan 0.000 0.516 14 H N -0.577 118.443 119.070 -0.083 0.000 2.597 14 H HA 0.619 5.176 4.556 0.001 0.000 0.370 14 H C -0.298 174.937 175.328 -0.156 0.000 1.281 14 H CA 0.124 56.192 56.048 0.033 0.000 1.422 14 H CB 0.447 30.270 29.762 0.101 0.000 1.524 14 H HN 0.147 nan 8.280 nan 0.000 0.607 15 F N 0.755 120.903 119.950 0.331 0.000 2.507 15 F HA 0.295 4.823 4.527 0.001 0.000 0.325 15 F C 0.376 176.318 175.800 0.238 0.000 1.116 15 F CA -0.563 57.567 58.000 0.218 0.000 0.930 15 F CB 1.582 40.670 39.000 0.147 0.000 1.146 15 F HN 0.167 nan 8.300 nan 0.000 0.447 16 M N 5.808 125.477 119.600 0.115 0.000 2.311 16 M HA 0.547 5.028 4.480 0.001 0.000 0.325 16 M C -2.898 173.334 176.300 -0.114 0.000 1.061 16 M CA -1.910 53.154 55.300 -0.392 0.000 0.957 16 M CB 2.269 34.525 32.600 -0.574 0.000 1.646 16 M HN 0.189 nan 8.290 nan 0.000 0.434 17 P HA 0.011 nan 4.420 nan 0.000 0.271 17 P C 0.720 178.165 177.300 0.241 0.000 1.216 17 P CA -0.382 62.847 63.100 0.215 0.000 0.776 17 P CB 0.727 32.600 31.700 0.288 0.000 0.881 18 V N 1.672 121.745 119.914 0.266 0.000 2.970 18 V HA -0.002 4.118 4.120 0.001 0.000 0.260 18 V C 0.646 176.881 176.094 0.235 0.000 1.100 18 V CA 1.150 63.589 62.300 0.233 0.000 1.122 18 V CB -0.852 31.108 31.823 0.228 0.000 0.721 18 V HN 0.287 nan 8.190 nan 0.000 0.483 19 L N 2.305 123.730 121.223 0.336 0.000 2.318 19 L HA 0.906 5.247 4.340 0.001 0.000 0.277 19 L C 0.182 177.250 176.870 0.330 0.000 1.008 19 L CA -0.073 54.951 54.840 0.306 0.000 0.846 19 L CB 0.608 42.884 42.059 0.361 0.000 1.220 19 L HN 0.177 nan 8.230 nan 0.000 0.423 20 G N 3.366 112.182 108.800 0.026 0.000 2.400 20 G HA2 0.426 4.386 3.960 0.001 0.000 0.333 20 G HA3 0.426 4.386 3.960 0.001 0.000 0.333 20 G C -1.534 173.284 174.900 -0.137 0.000 1.143 20 G CA -0.532 44.356 45.100 -0.353 0.000 0.914 20 G HN 0.501 nan 8.290 nan 0.000 0.480 21 F N 2.357 122.073 119.950 -0.390 0.000 2.391 21 F HA 0.602 5.129 4.527 0.000 0.000 0.359 21 F C 0.691 176.348 175.800 -0.239 0.000 1.122 21 F CA -0.825 56.802 58.000 -0.622 0.000 1.120 21 F CB 1.056 39.433 39.000 -1.039 0.000 1.142 21 F HN 0.556 nan 8.300 nan 0.000 0.483 22 G N 2.915 111.292 108.800 -0.705 0.000 2.432 22 G HA2 0.377 4.338 3.960 0.001 0.000 0.257 22 G HA3 0.377 4.338 3.960 0.001 0.000 0.257 22 G C 0.404 174.993 174.900 -0.518 0.000 1.238 22 G CA 0.025 44.881 45.100 -0.408 0.000 0.838 22 G HN 0.829 nan 8.290 nan 0.000 0.547 23 T N -1.170 113.346 114.554 -0.063 0.000 3.084 23 T HA 0.158 4.508 4.350 0.001 0.000 0.270 23 T C 0.221 174.944 174.700 0.038 0.000 1.008 23 T CA -0.392 61.786 62.100 0.130 0.000 0.900 23 T CB -0.285 68.775 68.868 0.320 0.000 1.084 23 T HN 0.423 nan 8.240 nan 0.000 0.538 24 Y N 2.531 122.605 120.300 -0.377 0.000 2.336 24 Y HA 0.602 5.153 4.550 0.001 0.000 0.331 24 Y C -0.188 175.402 175.900 -0.517 0.000 1.211 24 Y CA -0.912 56.791 58.100 -0.661 0.000 1.346 24 Y CB 0.497 38.200 38.460 -1.263 0.000 1.271 24 Y HN 0.409 nan 8.280 nan 0.000 0.538 25 A N 6.278 128.029 122.820 -1.782 0.000 2.594 25 A HA 0.645 4.966 4.320 0.001 0.000 0.295 25 A C -3.031 173.727 177.584 -1.376 0.000 1.071 25 A CA -1.872 49.305 52.037 -1.434 0.000 0.685 25 A CB 1.054 19.479 19.000 -0.958 0.000 1.285 25 A HN 0.565 nan 8.150 nan 0.000 0.405 26 P HA 0.292 nan 4.420 nan 0.000 0.270 26 P C 0.968 178.130 177.300 -0.231 0.000 1.223 26 P CA 0.631 63.525 63.100 -0.343 0.000 0.785 26 P CB 0.723 32.331 31.700 -0.154 0.000 0.923 27 A N 2.232 125.000 122.820 -0.086 0.000 2.019 27 A HA -0.182 4.138 4.320 0.001 0.000 0.219 27 A C 1.622 179.176 177.584 -0.051 0.000 1.164 27 A CA 1.216 53.221 52.037 -0.053 0.000 0.644 27 A CB -0.986 18.014 19.000 -0.001 0.000 0.805 27 A HN 0.600 nan 8.150 nan 0.000 0.449 28 E N 0.337 120.507 120.200 -0.050 0.000 2.333 28 E HA -0.093 4.258 4.350 0.001 0.000 0.200 28 E C 0.292 176.861 176.600 -0.051 0.000 1.010 28 E CA 0.669 57.044 56.400 -0.041 0.000 0.841 28 E CB -1.035 28.642 29.700 -0.038 0.000 0.757 28 E HN 0.364 nan 8.360 nan 0.000 0.508 29 V N 4.134 123.999 119.914 -0.081 0.000 2.427 29 V HA 0.228 4.348 4.120 0.001 0.000 0.286 29 V C -2.044 174.032 176.094 -0.030 0.000 1.034 29 V CA -1.985 60.278 62.300 -0.063 0.000 0.893 29 V CB 1.473 33.224 31.823 -0.120 0.000 0.982 29 V HN 0.023 nan 8.190 nan 0.000 0.452 30 P HA 0.201 nan 4.420 nan 0.000 0.271 30 P C 0.162 177.476 177.300 0.023 0.000 1.218 30 P CA -0.420 62.683 63.100 0.005 0.000 0.780 30 P CB 1.118 32.822 31.700 0.006 0.000 0.901 31 K N 1.418 121.825 120.400 0.011 0.000 2.147 31 K HA -0.088 4.233 4.320 0.001 0.000 0.205 31 K C 2.066 178.670 176.600 0.007 0.000 1.049 31 K CA 1.649 57.947 56.287 0.018 0.000 0.936 31 K CB -1.146 31.358 32.500 0.007 0.000 0.722 31 K HN 0.644 nan 8.250 nan 0.000 0.446 32 S N 1.505 117.202 115.700 -0.004 0.000 2.380 32 S HA -0.185 4.286 4.470 0.001 0.000 0.229 32 S C 1.840 176.415 174.600 -0.042 0.000 1.043 32 S CA 1.067 59.254 58.200 -0.022 0.000 1.038 32 S CB -0.188 63.002 63.200 -0.017 0.000 0.872 32 S HN 0.156 nan 8.310 nan 0.000 0.456 33 K N 1.750 122.142 120.400 -0.014 0.000 2.160 33 K HA -0.008 4.312 4.320 0.001 0.000 0.206 33 K C 2.467 178.895 176.600 -0.285 0.000 1.047 33 K CA 1.325 57.585 56.287 -0.045 0.000 0.930 33 K CB -0.882 31.715 32.500 0.161 0.000 0.720 33 K HN 0.595 nan 8.250 nan 0.000 0.450 34 A N 1.192 123.905 122.820 -0.178 0.000 1.929 34 A HA -0.125 4.195 4.320 0.001 0.000 0.216 34 A C 2.131 179.585 177.584 -0.216 0.000 1.176 34 A CA 0.924 52.803 52.037 -0.264 0.000 0.628 34 A CB -0.378 18.622 19.000 0.001 0.000 0.816 34 A HN 0.227 nan 8.150 nan 0.000 0.444 35 L N 0.136 121.275 121.223 -0.138 0.000 1.994 35 L HA -0.113 4.228 4.340 0.001 0.000 0.208 35 L C 2.162 178.942 176.870 -0.150 0.000 1.071 35 L CA 2.744 57.512 54.840 -0.120 0.000 0.745 35 L CB -0.825 41.185 42.059 -0.082 0.000 0.892 35 L HN 0.560 nan 8.230 nan 0.000 0.431 36 E N -0.793 119.315 120.200 -0.153 0.000 2.106 36 E HA -0.192 4.159 4.350 0.001 0.000 0.192 36 E C 2.092 178.576 176.600 -0.195 0.000 0.984 36 E CA 1.037 57.351 56.400 -0.144 0.000 0.806 36 E CB -0.148 29.488 29.700 -0.108 0.000 0.750 36 E HN 0.639 nan 8.360 nan 0.000 0.458 37 A N 0.317 122.957 122.820 -0.300 0.000 1.877 37 A HA -0.157 4.163 4.320 0.001 0.000 0.216 37 A C 2.398 179.758 177.584 -0.374 0.000 1.186 37 A CA 1.507 53.339 52.037 -0.341 0.000 0.620 37 A CB -0.778 17.815 19.000 -0.677 0.000 0.822 37 A HN 0.211 nan 8.150 nan 0.000 0.443 38 V N 0.355 120.047 119.914 -0.371 0.000 2.332 38 V HA -0.322 3.798 4.120 0.001 0.000 0.248 38 V C 2.467 178.345 176.094 -0.360 0.000 1.055 38 V CA 2.450 64.479 62.300 -0.453 0.000 1.038 38 V CB -0.781 30.902 31.823 -0.233 0.000 0.651 38 V HN 0.557 nan 8.190 nan 0.000 0.450 39 K N -0.151 120.108 120.400 -0.235 0.000 2.009 39 K HA -0.167 4.153 4.320 0.001 0.000 0.210 39 K C 2.130 178.630 176.600 -0.165 0.000 1.049 39 K CA 1.572 57.757 56.287 -0.169 0.000 0.929 39 K CB -0.440 31.986 32.500 -0.123 0.000 0.714 39 K HN 0.346 nan 8.250 nan 0.000 0.440 40 L N 0.605 121.729 121.223 -0.165 0.000 2.079 40 L HA -0.244 4.096 4.340 0.001 0.000 0.210 40 L C 2.605 179.411 176.870 -0.107 0.000 1.081 40 L CA 1.145 55.920 54.840 -0.109 0.000 0.752 40 L CB -0.630 41.384 42.059 -0.075 0.000 0.896 40 L HN 0.269 nan 8.230 nan 0.000 0.433 41 A N 0.467 123.129 122.820 -0.264 0.000 1.855 41 A HA -0.176 4.145 4.320 0.001 0.000 0.215 41 A C 2.171 179.728 177.584 -0.044 0.000 1.191 41 A CA 1.363 53.270 52.037 -0.216 0.000 0.613 41 A CB -0.512 17.807 19.000 -1.135 0.000 0.829 41 A HN 0.254 nan 8.150 nan 0.000 0.442 42 I N 0.018 120.488 120.570 -0.167 0.000 2.087 42 I HA -0.317 3.854 4.170 0.001 0.000 0.240 42 I C 2.422 178.459 176.117 -0.133 0.000 1.054 42 I CA 2.206 63.416 61.300 -0.151 0.000 1.311 42 I CB -1.661 36.254 38.000 -0.143 0.000 1.024 42 I HN 0.484 nan 8.210 nan 0.000 0.402 43 E N 0.916 121.060 120.200 -0.093 0.000 2.070 43 E HA -0.227 4.124 4.350 0.001 0.000 0.197 43 E C 2.289 178.859 176.600 -0.049 0.000 1.004 43 E CA 1.617 57.980 56.400 -0.063 0.000 0.805 43 E CB -0.225 29.448 29.700 -0.045 0.000 0.744 43 E HN 0.553 nan 8.360 nan 0.000 0.451 44 A N -0.292 122.513 122.820 -0.025 0.000 2.019 44 A HA -0.033 4.288 4.320 0.001 0.000 0.219 44 A C 1.947 179.480 177.584 -0.085 0.000 1.164 44 A CA 1.752 53.777 52.037 -0.020 0.000 0.644 44 A CB -0.258 18.769 19.000 0.046 0.000 0.805 44 A HN 0.448 nan 8.150 nan 0.000 0.449 45 G N -3.450 105.269 108.800 -0.134 0.000 2.485 45 G HA2 -0.063 3.897 3.960 0.001 0.000 0.181 45 G HA3 -0.063 3.897 3.960 0.001 0.000 0.181 45 G C -0.037 174.709 174.900 -0.258 0.000 0.999 45 G CA -0.273 44.717 45.100 -0.183 0.000 0.721 45 G HN 0.210 nan 8.290 nan 0.000 0.486 46 F N 2.448 122.318 119.950 -0.134 0.000 2.578 46 F HA 0.426 4.954 4.527 0.001 0.000 0.381 46 F C 1.581 177.212 175.800 -0.282 0.000 1.069 46 F CA 0.451 58.406 58.000 -0.076 0.000 1.231 46 F CB 0.621 39.612 39.000 -0.014 0.000 1.086 46 F HN 0.099 nan 8.300 nan 0.000 0.564 47 H N 1.313 120.454 119.070 0.119 0.000 2.893 47 H HA 0.071 4.627 4.556 0.001 0.000 0.270 47 H C -0.287 175.144 175.328 0.172 0.000 1.095 47 H CA 0.133 56.133 56.048 -0.080 0.000 1.186 47 H CB 0.354 29.690 29.762 -0.710 0.000 1.562 47 H HN 0.610 nan 8.280 nan 0.000 0.536 48 H N 0.295 119.532 119.070 0.279 0.000 2.589 48 H HA 0.457 5.014 4.556 0.001 0.000 0.335 48 H C -0.939 174.570 175.328 0.302 0.000 1.019 48 H CA -0.523 55.708 56.048 0.305 0.000 1.213 48 H CB 0.852 30.729 29.762 0.191 0.000 1.472 48 H HN -0.007 nan 8.280 nan 0.000 0.508 49 I N 4.956 125.923 120.570 0.662 0.000 2.436 49 I HA 0.153 4.324 4.170 0.001 0.000 0.289 49 I C -0.733 175.669 176.117 0.475 0.000 1.010 49 I CA -0.640 60.961 61.300 0.501 0.000 1.098 49 I CB 1.913 40.177 38.000 0.439 0.000 1.266 49 I HN 0.626 nan 8.210 nan 0.000 0.434 50 D N 5.045 125.644 120.400 0.330 0.000 2.344 50 D HA 0.485 5.126 4.640 0.001 0.000 0.239 50 D C -1.096 175.352 176.300 0.246 0.000 1.064 50 D CA 0.168 54.295 54.000 0.212 0.000 0.829 50 D CB 2.038 42.943 40.800 0.175 0.000 1.129 50 D HN 0.516 nan 8.370 nan 0.000 0.506 51 S N 1.911 117.702 115.700 0.152 0.000 2.903 51 S HA 0.936 5.407 4.470 0.001 0.000 0.314 51 S C -1.595 172.947 174.600 -0.096 0.000 1.177 51 S CA -0.103 58.282 58.200 0.308 0.000 0.859 51 S CB 1.540 65.023 63.200 0.471 0.000 1.265 51 S HN 0.741 nan 8.310 nan 0.000 0.584 52 A N -0.272 122.407 122.820 -0.235 0.000 2.536 52 A HA 0.599 4.919 4.320 0.001 0.000 0.293 52 A C -0.242 177.271 177.584 -0.117 0.000 1.119 52 A CA 0.056 51.837 52.037 -0.427 0.000 0.654 52 A CB 0.033 18.327 19.000 -1.176 0.000 1.291 52 A HN 1.047 nan 8.150 nan 0.000 0.439 53 H N -0.094 118.920 119.070 -0.093 0.000 2.343 53 H HA -0.024 4.532 4.556 0.001 0.000 0.303 53 H C 1.685 176.956 175.328 -0.095 0.000 1.068 53 H CA 3.202 59.244 56.048 -0.010 0.000 1.359 53 H CB -0.020 29.785 29.762 0.072 0.000 1.402 53 H HN 0.483 nan 8.280 nan 0.000 0.515 54 V N -0.633 119.110 119.914 -0.285 0.000 2.688 54 V HA -0.269 3.852 4.120 0.001 0.000 0.256 54 V C 1.867 177.871 176.094 -0.150 0.000 1.084 54 V CA 1.718 63.723 62.300 -0.492 0.000 1.103 54 V CB -1.582 29.675 31.823 -0.944 0.000 0.688 54 V HN 0.507 nan 8.190 nan 0.000 0.480 55 Y N 0.775 120.983 120.300 -0.153 0.000 2.509 55 Y HA -0.044 4.507 4.550 0.001 0.000 0.293 55 Y C 1.711 177.591 175.900 -0.034 0.000 1.133 55 Y CA 0.481 58.577 58.100 -0.008 0.000 1.283 55 Y CB -0.348 38.169 38.460 0.094 0.000 1.001 55 Y HN 0.479 nan 8.280 nan 0.000 0.555 56 N N 1.818 120.531 118.700 0.022 0.000 2.705 56 N HA -0.227 4.513 4.740 0.001 0.000 0.255 56 N C -0.199 175.332 175.510 0.035 0.000 1.008 56 N CA 0.497 53.518 53.050 -0.047 0.000 0.742 56 N CB -0.764 37.682 38.487 -0.067 0.000 0.906 56 N HN 0.593 nan 8.380 nan 0.000 0.541 57 N N -1.074 117.681 118.700 0.090 0.000 2.039 57 N HA 0.019 4.759 4.740 0.001 0.000 0.228 57 N C 0.431 175.997 175.510 0.095 0.000 1.369 57 N CA -0.111 52.995 53.050 0.094 0.000 0.806 57 N CB -0.038 38.528 38.487 0.132 0.000 1.190 57 N HN 0.358 nan 8.380 nan 0.000 0.506 58 E N 1.195 121.457 120.200 0.103 0.000 2.160 58 E HA -0.204 4.146 4.350 0.001 0.000 0.195 58 E C 1.222 177.827 176.600 0.009 0.000 0.991 58 E CA 1.204 57.656 56.400 0.087 0.000 0.810 58 E CB 0.137 29.912 29.700 0.125 0.000 0.742 58 E HN 0.539 nan 8.360 nan 0.000 0.466 59 E N 0.554 120.760 120.200 0.010 0.000 2.038 59 E HA -0.276 4.074 4.350 0.001 0.000 0.195 59 E C 2.057 178.638 176.600 -0.031 0.000 1.000 59 E CA 1.451 57.843 56.400 -0.014 0.000 0.803 59 E CB 0.164 29.861 29.700 -0.006 0.000 0.750 59 E HN 0.111 nan 8.360 nan 0.000 0.448 60 Q N -0.062 119.727 119.800 -0.018 0.000 2.016 60 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 60 Q C 2.277 178.248 176.000 -0.049 0.000 0.978 60 Q CA 1.479 57.263 55.803 -0.032 0.000 0.833 60 Q CB -0.413 28.312 28.738 -0.022 0.000 0.895 60 Q HN 0.176 nan 8.270 nan 0.000 0.427 61 V N 0.414 120.314 119.914 -0.024 0.000 2.380 61 V HA -0.275 3.845 4.120 0.001 0.000 0.251 61 V C 2.059 178.074 176.094 -0.133 0.000 1.063 61 V CA 2.052 64.331 62.300 -0.035 0.000 1.055 61 V CB -1.342 30.521 31.823 0.067 0.000 0.657 61 V HN 0.565 nan 8.190 nan 0.000 0.455 62 G N -0.571 108.128 108.800 -0.169 0.000 2.394 62 G HA2 -0.180 3.781 3.960 0.001 0.000 0.214 62 G HA3 -0.180 3.781 3.960 0.001 0.000 0.214 62 G C 1.567 176.373 174.900 -0.157 0.000 1.176 62 G CA 0.627 45.588 45.100 -0.232 0.000 0.786 62 G HN 0.374 nan 8.290 nan 0.000 0.533 63 L N 1.147 122.304 121.223 -0.110 0.000 2.081 63 L HA -0.107 4.233 4.340 0.001 0.000 0.212 63 L C 2.918 179.733 176.870 -0.090 0.000 1.080 63 L CA 2.346 57.134 54.840 -0.087 0.000 0.754 63 L CB -1.003 41.016 42.059 -0.066 0.000 0.893 63 L HN 0.314 nan 8.230 nan 0.000 0.433 64 A N 0.868 123.628 122.820 -0.100 0.000 1.825 64 A HA -0.233 4.087 4.320 0.001 0.000 0.214 64 A C 2.169 179.689 177.584 -0.106 0.000 1.206 64 A CA 1.761 53.736 52.037 -0.104 0.000 0.609 64 A CB -0.955 17.975 19.000 -0.117 0.000 0.851 64 A HN 0.546 nan 8.150 nan 0.000 0.445 65 I N -1.122 119.374 120.570 -0.122 0.000 2.315 65 I HA -0.240 3.930 4.170 0.001 0.000 0.251 65 I C 2.181 178.236 176.117 -0.102 0.000 1.125 65 I CA 2.507 63.739 61.300 -0.113 0.000 1.392 65 I CB -0.288 37.631 38.000 -0.135 0.000 1.065 65 I HN 0.318 nan 8.210 nan 0.000 0.424 66 R N 0.432 120.865 120.500 -0.112 0.000 2.090 66 R HA -0.088 4.252 4.340 0.001 0.000 0.228 66 R C 2.507 178.766 176.300 -0.068 0.000 1.110 66 R CA 1.243 57.288 56.100 -0.092 0.000 0.973 66 R CB -0.317 29.925 30.300 -0.097 0.000 0.869 66 R HN 0.555 nan 8.270 nan 0.000 0.440 67 S N 0.117 115.775 115.700 -0.069 0.000 2.402 67 S HA -0.057 4.413 4.470 0.001 0.000 0.229 67 S C 1.608 176.178 174.600 -0.050 0.000 1.021 67 S CA 0.980 59.146 58.200 -0.056 0.000 0.974 67 S CB 0.003 63.168 63.200 -0.060 0.000 0.800 67 S HN 0.182 nan 8.310 nan 0.000 0.484 68 K N 0.790 121.157 120.400 -0.056 0.000 2.432 68 K HA 0.240 4.560 4.320 0.001 0.000 0.196 68 K C 1.688 178.270 176.600 -0.031 0.000 1.038 68 K CA 0.401 56.660 56.287 -0.047 0.000 0.986 68 K CB -0.236 32.228 32.500 -0.060 0.000 0.782 68 K HN 0.518 nan 8.250 nan 0.000 0.485 69 I N 0.012 120.563 120.570 -0.031 0.000 2.585 69 I HA -0.107 4.063 4.170 0.001 0.000 0.254 69 I C 2.223 178.331 176.117 -0.014 0.000 1.129 69 I CA 0.546 61.836 61.300 -0.017 0.000 1.455 69 I CB -0.203 37.784 38.000 -0.022 0.000 1.111 69 I HN -0.061 nan 8.210 nan 0.000 0.433 70 A N 0.519 123.326 122.820 -0.023 0.000 1.930 70 A HA -0.236 4.085 4.320 0.001 0.000 0.217 70 A C 1.933 179.508 177.584 -0.016 0.000 1.175 70 A CA 1.889 53.915 52.037 -0.019 0.000 0.627 70 A CB -0.551 18.434 19.000 -0.025 0.000 0.815 70 A HN 0.291 nan 8.150 nan 0.000 0.443 71 D N -1.069 119.320 120.400 -0.019 0.000 2.116 71 D HA -0.010 4.631 4.640 0.001 0.000 0.193 71 D C 1.582 177.877 176.300 -0.008 0.000 0.998 71 D CA 2.242 56.232 54.000 -0.016 0.000 0.836 71 D CB -0.278 40.509 40.800 -0.021 0.000 0.951 71 D HN 0.692 nan 8.370 nan 0.000 0.449 72 G N -1.577 107.220 108.800 -0.004 0.000 2.163 72 G HA2 -0.248 3.713 3.960 0.001 0.000 0.213 72 G HA3 -0.248 3.713 3.960 0.001 0.000 0.213 72 G C 1.190 176.096 174.900 0.010 0.000 0.991 72 G CA 0.683 45.786 45.100 0.005 0.000 0.653 72 G HN 0.292 nan 8.290 nan 0.000 0.518 73 S N -1.099 114.603 115.700 0.003 0.000 2.461 73 S HA 0.400 4.870 4.470 0.001 0.000 0.228 73 S C 0.924 175.537 174.600 0.022 0.000 1.005 73 S CA 1.243 59.446 58.200 0.004 0.000 0.942 73 S CB 0.277 63.469 63.200 -0.015 0.000 0.776 73 S HN 1.846 nan 8.310 nan 0.000 0.514 74 V N -2.055 117.876 119.914 0.028 0.000 3.264 74 V HA 0.564 4.684 4.120 0.001 0.000 0.294 74 V C -1.743 174.385 176.094 0.057 0.000 1.429 74 V CA -1.401 60.936 62.300 0.060 0.000 1.053 74 V CB 1.958 33.814 31.823 0.055 0.000 1.128 74 V HN -0.095 nan 8.190 nan 0.000 0.452 75 K N 0.561 121.012 120.400 0.085 0.000 2.156 75 K HA 0.560 4.881 4.320 0.001 0.000 0.250 75 K C 0.558 177.210 176.600 0.086 0.000 0.955 75 K CA -1.021 55.311 56.287 0.074 0.000 0.855 75 K CB 2.352 34.899 32.500 0.078 0.000 1.101 75 K HN 0.767 nan 8.250 nan 0.000 0.434 76 R N 1.844 122.386 120.500 0.070 0.000 2.117 76 R HA -0.162 4.178 4.340 0.001 0.000 0.243 76 R C 1.327 177.705 176.300 0.129 0.000 1.143 76 R CA 1.882 58.025 56.100 0.072 0.000 0.968 76 R CB -0.087 30.255 30.300 0.070 0.000 0.863 76 R HN 0.614 nan 8.270 nan 0.000 0.444 77 E N -0.253 120.035 120.200 0.147 0.000 2.516 77 E HA -0.113 4.237 4.350 0.001 0.000 0.199 77 E C -0.010 176.720 176.600 0.217 0.000 1.069 77 E CA 0.645 57.148 56.400 0.173 0.000 0.876 77 E CB 0.029 29.808 29.700 0.132 0.000 0.843 77 E HN 0.407 nan 8.360 nan 0.000 0.530 78 D N 0.127 120.659 120.400 0.219 0.000 2.469 78 D HA 0.178 4.819 4.640 0.001 0.000 0.213 78 D C -0.032 176.428 176.300 0.267 0.000 1.135 78 D CA -0.186 53.984 54.000 0.283 0.000 0.834 78 D CB 0.897 41.869 40.800 0.287 0.000 1.009 78 D HN 0.083 nan 8.370 nan 0.000 0.507 79 I N 1.364 122.063 120.570 0.215 0.000 2.362 79 I HA 0.233 4.403 4.170 0.001 0.000 0.289 79 I C -0.723 175.538 176.117 0.241 0.000 0.994 79 I CA -0.763 60.656 61.300 0.198 0.000 1.158 79 I CB 1.197 39.260 38.000 0.105 0.000 1.315 79 I HN -0.194 nan 8.210 nan 0.000 0.451 80 F N 9.023 129.055 119.950 0.137 0.000 2.291 80 F HA 0.324 4.852 4.527 0.001 0.000 0.368 80 F C -0.749 175.110 175.800 0.099 0.000 1.085 80 F CA -0.765 57.283 58.000 0.079 0.000 1.165 80 F CB 0.389 39.385 39.000 -0.007 0.000 1.429 80 F HN 0.350 nan 8.300 nan 0.000 0.503 81 Y N 4.575 124.859 120.300 -0.027 0.000 2.320 81 Y HA 0.512 5.063 4.550 0.001 0.000 0.334 81 Y C -0.331 175.562 175.900 -0.011 0.000 1.055 81 Y CA -0.420 57.704 58.100 0.041 0.000 1.143 81 Y CB 1.039 39.473 38.460 -0.044 0.000 1.193 81 Y HN 0.460 nan 8.280 nan 0.000 0.477 82 T N 4.960 119.114 114.554 -0.667 0.000 2.823 82 T HA 0.494 4.845 4.350 0.001 0.000 0.279 82 T C -0.952 173.274 174.700 -0.789 0.000 0.998 82 T CA -0.587 61.224 62.100 -0.482 0.000 0.994 82 T CB 1.279 70.135 68.868 -0.020 0.000 0.960 82 T HN 0.612 nan 8.240 nan 0.000 0.448 83 S N 1.774 117.273 115.700 -0.335 0.000 2.671 83 S HA 0.732 5.203 4.470 0.001 0.000 0.299 83 S C -1.596 173.018 174.600 0.023 0.000 1.116 83 S CA -0.882 57.259 58.200 -0.099 0.000 0.912 83 S CB 0.934 64.231 63.200 0.162 0.000 1.130 83 S HN 0.612 nan 8.310 nan 0.000 0.501 84 K N 1.745 122.139 120.400 -0.011 0.000 2.482 84 K HA 0.420 4.740 4.320 0.001 0.000 0.251 84 K C -1.496 175.089 176.600 -0.024 0.000 0.936 84 K CA -0.840 55.339 56.287 -0.180 0.000 0.791 84 K CB 1.937 34.206 32.500 -0.385 0.000 1.213 84 K HN 0.451 nan 8.250 nan 0.000 0.428 85 L N 3.476 124.517 121.223 -0.304 0.000 2.418 85 L HA 0.175 4.516 4.340 0.001 0.000 0.274 85 L C -0.382 176.604 176.870 0.193 0.000 1.135 85 L CA 0.132 54.947 54.840 -0.042 0.000 0.870 85 L CB 0.159 42.098 42.059 -0.199 0.000 1.154 85 L HN 0.672 nan 8.230 nan 0.000 0.462 86 W N 4.871 126.178 121.300 0.013 0.000 2.237 86 W HA 0.105 4.766 4.660 0.001 0.000 0.335 86 W C 0.804 177.176 176.519 -0.244 0.000 1.230 86 W CA -0.656 56.675 57.345 -0.023 0.000 1.253 86 W CB 1.439 30.930 29.460 0.051 0.000 1.129 86 W HN 0.699 nan 8.180 nan 0.000 0.590 87 S N 2.244 116.963 115.700 -1.635 0.000 2.520 87 S HA -0.263 4.207 4.470 0.001 0.000 0.249 87 S C 1.076 175.099 174.600 -0.962 0.000 0.983 87 S CA 1.489 58.751 58.200 -1.563 0.000 0.958 87 S CB -0.383 62.047 63.200 -1.282 0.000 0.750 87 S HN 0.499 nan 8.310 nan 0.000 0.527 88 N N -0.013 118.344 118.700 -0.571 0.000 2.276 88 N HA 0.120 4.860 4.740 0.001 0.000 0.212 88 N C -0.125 175.315 175.510 -0.116 0.000 1.127 88 N CA -0.095 52.856 53.050 -0.164 0.000 0.834 88 N CB 0.237 38.786 38.487 0.103 0.000 1.014 88 N HN 0.042 nan 8.380 nan 0.000 0.491 89 S N -0.619 114.940 115.700 -0.234 0.000 3.093 89 S HA 0.146 4.616 4.470 0.001 0.000 0.251 89 S C 0.206 174.772 174.600 -0.056 0.000 0.905 89 S CA -0.535 57.607 58.200 -0.096 0.000 1.124 89 S CB -0.179 63.001 63.200 -0.033 0.000 1.124 89 S HN 0.301 nan 8.310 nan 0.000 0.574 90 H N 2.030 121.093 119.070 -0.011 0.000 2.462 90 H HA 0.156 4.712 4.556 0.001 0.000 0.292 90 H C 0.926 176.268 175.328 0.024 0.000 1.049 90 H CA 0.630 56.681 56.048 0.005 0.000 1.334 90 H CB 0.065 29.819 29.762 -0.014 0.000 1.404 90 H HN 0.335 nan 8.280 nan 0.000 0.544 91 R N 1.561 122.139 120.500 0.130 0.000 2.537 91 R HA -0.060 4.281 4.340 0.001 0.000 0.281 91 R C -1.580 174.765 176.300 0.076 0.000 0.988 91 R CA -0.994 55.159 56.100 0.088 0.000 1.077 91 R CB -0.001 30.335 30.300 0.060 0.000 0.932 91 R HN 0.129 nan 8.270 nan 0.000 0.409 92 P HA -0.274 nan 4.420 nan 0.000 0.219 92 P C 0.226 177.552 177.300 0.044 0.000 1.159 92 P CA 1.616 64.749 63.100 0.055 0.000 0.944 92 P CB 0.156 31.883 31.700 0.045 0.000 0.792 93 E N -1.112 119.110 120.200 0.036 0.000 2.520 93 E HA -0.035 4.315 4.350 0.001 0.000 0.201 93 E C 1.353 177.970 176.600 0.028 0.000 1.122 93 E CA 0.576 56.993 56.400 0.028 0.000 0.896 93 E CB -1.064 28.650 29.700 0.024 0.000 0.891 93 E HN 0.330 nan 8.360 nan 0.000 0.533 94 L N -0.607 120.639 121.223 0.037 0.000 2.781 94 L HA 0.153 4.494 4.340 0.001 0.000 0.245 94 L C 1.415 178.311 176.870 0.044 0.000 1.118 94 L CA -0.031 54.829 54.840 0.033 0.000 0.918 94 L CB 0.345 42.422 42.059 0.030 0.000 1.246 94 L HN 0.081 nan 8.230 nan 0.000 0.526 95 V N -0.006 119.945 119.914 0.062 0.000 2.221 95 V HA -0.220 3.900 4.120 0.001 0.000 0.240 95 V C 2.550 178.691 176.094 0.078 0.000 1.041 95 V CA 1.580 63.940 62.300 0.100 0.000 0.991 95 V CB -0.585 31.303 31.823 0.108 0.000 0.634 95 V HN 0.427 nan 8.190 nan 0.000 0.450 96 R N 0.764 121.288 120.500 0.039 0.000 2.134 96 R HA -0.194 4.146 4.340 0.001 0.000 0.248 96 R C 0.186 176.475 176.300 -0.019 0.000 1.143 96 R CA 2.635 58.733 56.100 -0.004 0.000 0.957 96 R CB -1.827 28.467 30.300 -0.010 0.000 0.867 96 R HN 0.486 nan 8.270 nan 0.000 0.441 97 P HA -0.113 nan 4.420 nan 0.000 0.216 97 P C 1.070 178.355 177.300 -0.025 0.000 1.150 97 P CA 1.887 64.979 63.100 -0.013 0.000 0.837 97 P CB -0.235 31.464 31.700 -0.002 0.000 0.786 98 A N 0.332 123.146 122.820 -0.011 0.000 1.865 98 A HA -0.189 4.132 4.320 0.001 0.000 0.217 98 A C 2.262 179.821 177.584 -0.042 0.000 1.191 98 A CA 1.868 53.887 52.037 -0.029 0.000 0.623 98 A CB -1.729 17.292 19.000 0.035 0.000 0.826 98 A HN 0.194 nan 8.150 nan 0.000 0.444 99 L N 0.188 121.370 121.223 -0.068 0.000 2.083 99 L HA -0.138 4.202 4.340 0.001 0.000 0.209 99 L C 2.076 178.835 176.870 -0.185 0.000 1.083 99 L CA 2.376 57.041 54.840 -0.292 0.000 0.752 99 L CB -0.736 40.965 42.059 -0.595 0.000 0.899 99 L HN 0.539 nan 8.230 nan 0.000 0.433 100 E N -0.726 119.406 120.200 -0.113 0.000 2.106 100 E HA -0.240 4.110 4.350 0.001 0.000 0.192 100 E C 2.261 178.832 176.600 -0.049 0.000 0.984 100 E CA 0.934 57.289 56.400 -0.075 0.000 0.806 100 E CB -0.179 29.491 29.700 -0.050 0.000 0.750 100 E HN 0.463 nan 8.360 nan 0.000 0.458 101 R N 0.690 121.165 120.500 -0.042 0.000 2.081 101 R HA -0.119 4.221 4.340 0.001 0.000 0.235 101 R C 2.303 178.610 176.300 0.013 0.000 1.131 101 R CA 1.569 57.661 56.100 -0.014 0.000 0.960 101 R CB -0.016 30.267 30.300 -0.028 0.000 0.856 101 R HN -0.004 nan 8.270 nan 0.000 0.436 102 S N 0.958 116.664 115.700 0.011 0.000 2.345 102 S HA -0.074 4.396 4.470 0.001 0.000 0.220 102 S C 1.906 176.516 174.600 0.016 0.000 1.031 102 S CA 1.160 59.400 58.200 0.065 0.000 0.996 102 S CB -0.226 63.030 63.200 0.093 0.000 0.882 102 S HN 0.278 nan 8.310 nan 0.000 0.445 103 L N 1.355 122.559 121.223 -0.032 0.000 2.051 103 L HA -0.232 4.108 4.340 0.001 0.000 0.214 103 L C 2.556 179.398 176.870 -0.047 0.000 1.076 103 L CA 1.604 56.411 54.840 -0.055 0.000 0.758 103 L CB -0.543 41.473 42.059 -0.072 0.000 0.890 103 L HN 0.325 nan 8.230 nan 0.000 0.433 104 K N 0.508 120.891 120.400 -0.029 0.000 2.097 104 K HA -0.159 4.161 4.320 0.001 0.000 0.205 104 K C 1.704 178.294 176.600 -0.017 0.000 1.050 104 K CA 1.621 57.895 56.287 -0.022 0.000 0.938 104 K CB -0.033 32.461 32.500 -0.010 0.000 0.718 104 K HN 0.416 nan 8.250 nan 0.000 0.442 105 N N -0.065 118.635 118.700 -0.000 0.000 2.354 105 N HA -0.056 4.684 4.740 0.001 0.000 0.179 105 N C 1.547 177.040 175.510 -0.029 0.000 1.021 105 N CA 0.499 53.551 53.050 0.003 0.000 0.887 105 N CB 0.112 38.624 38.487 0.043 0.000 0.974 105 N HN 0.126 nan 8.380 nan 0.000 0.437 106 L N 0.353 121.542 121.223 -0.056 0.000 2.209 106 L HA 0.048 4.389 4.340 0.001 0.000 0.207 106 L C 0.350 177.142 176.870 -0.131 0.000 1.094 106 L CA 0.395 55.158 54.840 -0.128 0.000 0.790 106 L CB 0.086 42.026 42.059 -0.198 0.000 0.932 106 L HN 0.091 nan 8.230 nan 0.000 0.447 107 Q N 0.375 120.117 119.800 -0.097 0.000 2.479 107 Q HA -0.124 4.216 4.340 0.001 0.000 0.282 107 Q C -0.847 175.085 176.000 -0.113 0.000 1.279 107 Q CA 0.800 56.551 55.803 -0.086 0.000 0.815 107 Q CB -1.902 26.791 28.738 -0.075 0.000 1.204 107 Q HN 0.398 nan 8.270 nan 0.000 0.444 108 L N -0.661 120.481 121.223 -0.135 0.000 2.333 108 L HA 0.427 4.768 4.340 0.001 0.000 0.263 108 L C 1.042 177.834 176.870 -0.130 0.000 1.014 108 L CA -0.828 53.903 54.840 -0.181 0.000 0.820 108 L CB 1.336 43.225 42.059 -0.283 0.000 1.352 108 L HN -0.130 nan 8.230 nan 0.000 0.421 109 D N 0.296 120.631 120.400 -0.107 0.000 2.350 109 D HA 0.087 4.727 4.640 0.001 0.000 0.213 109 D C -0.809 175.575 176.300 0.139 0.000 1.031 109 D CA 0.864 54.886 54.000 0.037 0.000 0.861 109 D CB 0.450 41.331 40.800 0.136 0.000 0.926 109 D HN 0.409 nan 8.370 nan 0.000 0.520 110 Y N -2.044 118.214 120.300 -0.070 0.000 2.765 110 Y HA 0.369 4.919 4.550 0.001 0.000 0.350 110 Y C -1.310 174.548 175.900 -0.070 0.000 1.196 110 Y CA -1.764 56.282 58.100 -0.090 0.000 1.119 110 Y CB 0.501 38.901 38.460 -0.099 0.000 1.368 110 Y HN -0.238 nan 8.280 nan 0.000 0.463 111 V N -1.141 118.771 119.914 -0.003 0.000 2.732 111 V HA 0.510 4.631 4.120 0.001 0.000 0.310 111 V C -0.059 176.025 176.094 -0.016 0.000 1.053 111 V CA -0.413 61.865 62.300 -0.037 0.000 0.957 111 V CB 2.006 33.816 31.823 -0.021 0.000 1.018 111 V HN 0.980 nan 8.190 nan 0.000 0.452 112 D N 1.258 121.522 120.400 -0.227 0.000 2.234 112 D HA 0.105 4.745 4.640 0.001 0.000 0.205 112 D C 0.162 176.116 176.300 -0.578 0.000 0.962 112 D CA 1.293 54.984 54.000 -0.515 0.000 0.855 112 D CB 0.777 40.918 40.800 -1.097 0.000 0.951 112 D HN 0.451 nan 8.370 nan 0.000 0.500 113 L N -0.165 120.822 121.223 -0.393 0.000 2.455 113 L HA 0.396 4.736 4.340 0.001 0.000 0.264 113 L C -2.052 174.840 176.870 0.036 0.000 0.968 113 L CA -0.984 53.786 54.840 -0.117 0.000 0.827 113 L CB 2.289 44.388 42.059 0.067 0.000 1.317 113 L HN -0.236 nan 8.230 nan 0.000 0.407 114 Y N 4.866 125.116 120.300 -0.084 0.000 2.406 114 Y HA 0.778 5.328 4.550 0.001 0.000 0.340 114 Y C -1.529 174.356 175.900 -0.025 0.000 0.975 114 Y CA -1.161 56.897 58.100 -0.069 0.000 1.056 114 Y CB 1.563 39.980 38.460 -0.072 0.000 1.210 114 Y HN 0.634 nan 8.280 nan 0.000 0.448 115 L N 5.698 126.700 121.223 -0.368 0.000 2.303 115 L HA 0.596 4.937 4.340 0.001 0.000 0.266 115 L C -0.675 175.989 176.870 -0.343 0.000 1.011 115 L CA -1.221 53.457 54.840 -0.270 0.000 0.818 115 L CB 2.390 44.357 42.059 -0.154 0.000 1.326 115 L HN 0.485 nan 8.230 nan 0.000 0.435 116 I N 0.677 121.167 120.570 -0.133 0.000 2.287 116 I HA 0.092 4.262 4.170 0.001 0.000 0.290 116 I C 1.104 177.305 176.117 0.141 0.000 1.069 116 I CA -0.114 61.200 61.300 0.024 0.000 1.237 116 I CB 0.848 38.903 38.000 0.092 0.000 1.418 116 I HN 0.703 nan 8.210 nan 0.000 0.481 117 H N 5.557 124.699 119.070 0.120 0.000 2.289 117 H HA -0.144 4.412 4.556 0.001 0.000 0.294 117 H C -0.265 175.287 175.328 0.374 0.000 1.095 117 H CA 1.722 57.907 56.048 0.229 0.000 1.256 117 H CB 0.388 30.359 29.762 0.348 0.000 1.359 117 H HN 0.435 nan 8.280 nan 0.000 0.487 118 F N -1.644 118.452 119.950 0.244 0.000 2.581 118 F HA 0.272 4.799 4.527 0.001 0.000 0.311 118 F C -2.095 173.723 175.800 0.029 0.000 1.113 118 F CA -3.028 55.020 58.000 0.079 0.000 0.935 118 F CB 1.834 40.705 39.000 -0.215 0.000 1.232 118 F HN -0.160 nan 8.300 nan 0.000 0.445 119 P HA -0.114 nan 4.420 nan 0.000 0.219 119 P C 0.103 177.136 177.300 -0.445 0.000 1.146 119 P CA 1.131 63.900 63.100 -0.551 0.000 0.808 119 P CB 0.171 31.337 31.700 -0.889 0.000 0.779 120 V N -0.412 119.294 119.914 -0.347 0.000 2.498 120 V HA 0.292 4.412 4.120 0.001 0.000 0.279 120 V C -0.062 176.090 176.094 0.097 0.000 1.048 120 V CA -0.314 61.937 62.300 -0.081 0.000 0.967 120 V CB 0.890 32.757 31.823 0.073 0.000 0.988 120 V HN -0.069 nan 8.190 nan 0.000 0.473 121 S N 5.338 121.145 115.700 0.179 0.000 2.616 121 S HA 0.762 5.232 4.470 0.001 0.000 0.277 121 S C -0.224 174.493 174.600 0.195 0.000 1.234 121 S CA -0.182 58.175 58.200 0.263 0.000 1.028 121 S CB 1.601 64.974 63.200 0.290 0.000 0.988 121 S HN 1.324 nan 8.310 nan 0.000 0.522 122 V N -0.773 119.167 119.914 0.044 0.000 3.126 122 V HA 0.696 4.817 4.120 0.001 0.000 0.314 122 V C -0.818 175.295 176.094 0.032 0.000 1.138 122 V CA -1.489 60.843 62.300 0.053 0.000 1.034 122 V CB 1.222 33.062 31.823 0.029 0.000 1.075 122 V HN 0.532 nan 8.190 nan 0.000 0.442 123 K N 3.193 123.618 120.400 0.042 0.000 2.451 123 K HA 0.343 4.663 4.320 0.001 0.000 0.280 123 K C -2.324 174.300 176.600 0.041 0.000 1.020 123 K CA -1.303 55.009 56.287 0.043 0.000 1.008 123 K CB 0.135 32.659 32.500 0.040 0.000 0.917 123 K HN 0.692 nan 8.250 nan 0.000 0.478 124 P HA 0.182 nan 4.420 nan 0.000 0.268 124 P C -0.073 177.258 177.300 0.051 0.000 1.208 124 P CA -0.049 63.074 63.100 0.037 0.000 0.777 124 P CB 0.920 32.639 31.700 0.031 0.000 0.875 125 G N 1.084 109.923 108.800 0.064 0.000 2.359 125 G HA2 -0.054 3.906 3.960 0.001 0.000 0.314 125 G HA3 -0.054 3.906 3.960 0.001 0.000 0.314 125 G C 0.297 175.252 174.900 0.092 0.000 1.364 125 G CA -0.462 44.678 45.100 0.067 0.000 0.978 125 G HN 0.311 nan 8.290 nan 0.000 0.615 126 E N 0.179 120.429 120.200 0.083 0.000 2.023 126 E HA -0.085 4.266 4.350 0.001 0.000 0.196 126 E C 1.225 177.892 176.600 0.111 0.000 1.003 126 E CA 1.164 57.622 56.400 0.098 0.000 0.809 126 E CB -0.314 29.430 29.700 0.072 0.000 0.755 126 E HN 0.624 nan 8.360 nan 0.000 0.449 127 E N 0.694 120.948 120.200 0.091 0.000 2.868 127 E HA -0.103 4.247 4.350 0.001 0.000 0.246 127 E C 1.002 177.692 176.600 0.150 0.000 0.962 127 E CA -0.363 56.094 56.400 0.095 0.000 0.955 127 E CB 0.613 30.360 29.700 0.078 0.000 0.903 127 E HN -0.100 nan 8.360 nan 0.000 0.524 128 V N 5.488 125.488 119.914 0.143 0.000 2.626 128 V HA -0.139 3.982 4.120 0.001 0.000 0.252 128 V C 0.947 177.295 176.094 0.422 0.000 1.067 128 V CA 1.343 63.779 62.300 0.227 0.000 1.081 128 V CB -0.045 31.728 31.823 -0.083 0.000 0.686 128 V HN 0.575 nan 8.190 nan 0.000 0.468 129 I N 0.750 121.480 120.570 0.265 0.000 2.714 129 I HA 0.288 4.458 4.170 0.001 0.000 0.276 129 I C -2.605 173.592 176.117 0.134 0.000 1.196 129 I CA -1.572 59.895 61.300 0.279 0.000 1.068 129 I CB 1.614 39.789 38.000 0.292 0.000 1.291 129 I HN 0.137 nan 8.210 nan 0.000 0.530 130 P HA 0.141 nan 4.420 nan 0.000 0.268 130 P C -0.847 176.447 177.300 -0.010 0.000 1.208 130 P CA 0.113 63.238 63.100 0.041 0.000 0.777 130 P CB 0.600 32.322 31.700 0.036 0.000 0.875 131 K N 1.181 121.575 120.400 -0.010 0.000 2.527 131 K HA 0.302 4.623 4.320 0.001 0.000 0.260 131 K C -0.877 175.713 176.600 -0.016 0.000 0.937 131 K CA -0.877 55.393 56.287 -0.029 0.000 0.826 131 K CB 2.106 34.590 32.500 -0.026 0.000 1.359 131 K HN 0.394 nan 8.250 nan 0.000 0.434 132 D N 2.098 122.486 120.400 -0.020 0.000 2.360 132 D HA -0.045 4.595 4.640 0.001 0.000 0.242 132 D C 0.914 177.212 176.300 -0.004 0.000 1.184 132 D CA 0.290 54.287 54.000 -0.006 0.000 0.930 132 D CB 1.008 41.806 40.800 -0.002 0.000 1.161 132 D HN 0.571 nan 8.370 nan 0.000 0.447 133 E N 0.558 120.759 120.200 0.001 0.000 2.510 133 E HA -0.164 4.187 4.350 0.001 0.000 0.202 133 E C -0.141 176.458 176.600 -0.002 0.000 1.072 133 E CA 0.748 57.148 56.400 0.000 0.000 0.883 133 E CB -0.554 29.148 29.700 0.003 0.000 0.818 133 E HN 0.364 nan 8.360 nan 0.000 0.548 134 N N 0.115 118.813 118.700 -0.004 0.000 2.416 134 N HA 0.213 4.953 4.740 0.001 0.000 0.267 134 N C 0.385 175.888 175.510 -0.012 0.000 1.294 134 N CA 0.043 53.090 53.050 -0.005 0.000 0.891 134 N CB 1.261 39.748 38.487 -0.000 0.000 1.238 134 N HN 0.267 nan 8.380 nan 0.000 0.508 135 G N 1.167 109.957 108.800 -0.017 0.000 2.189 135 G HA2 -0.299 3.661 3.960 0.001 0.000 0.267 135 G HA3 -0.299 3.661 3.960 0.001 0.000 0.267 135 G C 0.141 175.019 174.900 -0.037 0.000 0.975 135 G CA 0.342 45.425 45.100 -0.028 0.000 0.644 135 G HN 0.155 nan 8.290 nan 0.000 0.537 136 K N 0.431 120.814 120.400 -0.029 0.000 2.350 136 K HA 0.391 4.712 4.320 0.001 0.000 0.279 136 K C 0.944 177.492 176.600 -0.087 0.000 1.027 136 K CA -0.462 55.806 56.287 -0.032 0.000 0.969 136 K CB 0.914 33.414 32.500 0.000 0.000 0.954 136 K HN 0.343 nan 8.250 nan 0.000 0.474 137 I N 3.942 124.413 120.570 -0.166 0.000 2.471 137 I HA -0.011 4.159 4.170 0.001 0.000 0.286 137 I C 0.457 176.305 176.117 -0.449 0.000 1.079 137 I CA -0.378 60.696 61.300 -0.377 0.000 1.398 137 I CB 0.409 38.004 38.000 -0.676 0.000 1.403 137 I HN 0.244 nan 8.210 nan 0.000 0.530 138 L N 8.209 129.261 121.223 -0.285 0.000 2.375 138 L HA 0.242 4.582 4.340 0.001 0.000 0.276 138 L C -0.072 176.715 176.870 -0.139 0.000 1.162 138 L CA -0.160 54.598 54.840 -0.138 0.000 0.991 138 L CB -0.733 41.301 42.059 -0.041 0.000 1.315 138 L HN 0.395 nan 8.230 nan 0.000 0.431 139 F N 0.825 120.831 119.950 0.094 0.000 2.426 139 F HA 0.243 4.770 4.527 0.001 0.000 0.309 139 F C 0.750 176.589 175.800 0.066 0.000 1.246 139 F CA 0.075 58.134 58.000 0.098 0.000 1.229 139 F CB 0.472 39.530 39.000 0.098 0.000 1.255 139 F HN 0.339 nan 8.300 nan 0.000 0.558 140 D N -1.665 118.899 120.400 0.273 0.000 2.579 140 D HA 0.384 5.025 4.640 0.001 0.000 0.257 140 D C -1.399 174.979 176.300 0.131 0.000 1.176 140 D CA -0.476 53.617 54.000 0.155 0.000 0.914 140 D CB 1.908 42.775 40.800 0.111 0.000 1.431 140 D HN 0.514 nan 8.370 nan 0.000 0.454 141 T N -0.913 113.691 114.554 0.084 0.000 2.840 141 T HA 0.703 5.053 4.350 0.001 0.000 0.287 141 T C -1.052 173.673 174.700 0.042 0.000 0.991 141 T CA -0.591 61.539 62.100 0.049 0.000 0.964 141 T CB 0.835 69.719 68.868 0.026 0.000 0.954 141 T HN 0.147 nan 8.240 nan 0.000 0.438 142 V N 2.615 122.547 119.914 0.029 0.000 2.760 142 V HA 0.408 4.528 4.120 0.001 0.000 0.309 142 V C -0.583 175.509 176.094 -0.004 0.000 1.077 142 V CA -0.985 61.333 62.300 0.031 0.000 0.910 142 V CB 2.034 33.901 31.823 0.073 0.000 1.008 142 V HN 1.016 nan 8.190 nan 0.000 0.424 143 D N 3.131 123.535 120.400 0.006 0.000 2.349 143 D HA 0.129 4.769 4.640 0.001 0.000 0.266 143 D C 1.151 177.454 176.300 0.005 0.000 1.293 143 D CA 0.329 54.327 54.000 -0.004 0.000 0.926 143 D CB 0.999 41.807 40.800 0.013 0.000 1.090 143 D HN 0.489 nan 8.370 nan 0.000 0.502 144 L N 2.911 124.115 121.223 -0.032 0.000 2.187 144 L HA -0.246 4.095 4.340 0.001 0.000 0.213 144 L C 2.378 179.314 176.870 0.111 0.000 1.100 144 L CA 0.657 55.494 54.840 -0.005 0.000 0.765 144 L CB -0.189 41.829 42.059 -0.069 0.000 0.904 144 L HN 0.556 nan 8.230 nan 0.000 0.437 145 C N -0.577 118.774 119.300 0.085 0.000 2.422 145 C HA -0.118 4.342 4.460 0.001 0.000 0.279 145 C C 3.050 178.140 174.990 0.167 0.000 1.305 145 C CA 0.702 59.805 59.018 0.143 0.000 1.757 145 C CB -1.024 26.761 27.740 0.074 0.000 1.962 145 C HN 0.624 nan 8.230 nan 0.000 0.499 146 A N 0.286 123.170 122.820 0.107 0.000 1.929 146 A HA -0.105 4.216 4.320 0.001 0.000 0.216 146 A C 2.193 179.841 177.584 0.107 0.000 1.176 146 A CA 2.221 54.312 52.037 0.090 0.000 0.628 146 A CB -0.969 18.068 19.000 0.062 0.000 0.816 146 A HN 0.531 nan 8.150 nan 0.000 0.444 147 T N -1.147 113.482 114.554 0.126 0.000 2.652 147 T HA -0.199 4.152 4.350 0.001 0.000 0.267 147 T C 1.635 176.431 174.700 0.159 0.000 1.039 147 T CA 1.215 63.399 62.100 0.141 0.000 1.153 147 T CB -0.405 68.549 68.868 0.143 0.000 0.863 147 T HN 0.698 nan 8.240 nan 0.000 0.428 148 W N 1.993 123.320 121.300 0.044 0.000 2.387 148 W HA -0.094 4.566 4.660 0.001 0.000 0.272 148 W C 1.727 178.282 176.519 0.061 0.000 1.224 148 W CA 1.064 58.438 57.345 0.050 0.000 1.210 148 W CB -0.117 29.372 29.460 0.047 0.000 1.125 148 W HN 0.432 nan 8.180 nan 0.000 0.572 149 E N -0.067 120.171 120.200 0.064 0.000 2.158 149 E HA -0.083 4.267 4.350 0.001 0.000 0.191 149 E C 2.417 178.978 176.600 -0.065 0.000 0.982 149 E CA 1.172 57.569 56.400 -0.004 0.000 0.823 149 E CB -0.188 29.546 29.700 0.056 0.000 0.766 149 E HN 0.164 nan 8.360 nan 0.000 0.468 150 A N 0.467 123.263 122.820 -0.040 0.000 1.968 150 A HA -0.117 4.203 4.320 0.001 0.000 0.217 150 A C 2.020 179.557 177.584 -0.077 0.000 1.169 150 A CA 0.820 52.839 52.037 -0.029 0.000 0.638 150 A CB -0.178 18.833 19.000 0.018 0.000 0.812 150 A HN 0.145 nan 8.150 nan 0.000 0.446 151 M N -0.102 119.390 119.600 -0.179 0.000 2.117 151 M HA -0.136 4.344 4.480 0.001 0.000 0.262 151 M C 1.875 177.995 176.300 -0.299 0.000 1.065 151 M CA 1.441 56.579 55.300 -0.269 0.000 1.114 151 M CB -1.450 30.792 32.600 -0.597 0.000 1.361 151 M HN 0.525 nan 8.290 nan 0.000 0.408 152 E N 0.135 120.116 120.200 -0.366 0.000 2.085 152 E HA -0.191 4.160 4.350 0.001 0.000 0.194 152 E C 1.989 178.600 176.600 0.018 0.000 0.994 152 E CA 1.037 57.376 56.400 -0.101 0.000 0.801 152 E CB -0.106 29.551 29.700 -0.071 0.000 0.743 152 E HN 0.505 nan 8.360 nan 0.000 0.453 153 K N 0.022 120.405 120.400 -0.028 0.000 2.283 153 K HA -0.060 4.260 4.320 0.001 0.000 0.202 153 K C 2.105 178.697 176.600 -0.014 0.000 1.048 153 K CA 0.616 56.903 56.287 -0.001 0.000 0.948 153 K CB 0.013 32.508 32.500 -0.008 0.000 0.742 153 K HN 0.196 nan 8.250 nan 0.000 0.458 154 C N 0.876 120.154 119.300 -0.038 0.000 2.486 154 C HA 0.017 4.477 4.460 0.001 0.000 0.279 154 C C 2.529 177.482 174.990 -0.063 0.000 1.302 154 C CA 0.252 59.240 59.018 -0.049 0.000 1.720 154 C CB -0.272 27.442 27.740 -0.044 0.000 2.030 154 C HN 0.397 nan 8.230 nan 0.000 0.490 155 K N 1.265 121.617 120.400 -0.080 0.000 2.057 155 K HA -0.148 4.173 4.320 0.001 0.000 0.207 155 K C 1.424 177.971 176.600 -0.089 0.000 1.049 155 K CA 1.700 57.907 56.287 -0.134 0.000 0.931 155 K CB -0.570 31.766 32.500 -0.274 0.000 0.714 155 K HN 0.450 nan 8.250 nan 0.000 0.440 156 D N 0.112 120.512 120.400 -0.000 0.000 2.149 156 D HA -0.078 4.562 4.640 0.001 0.000 0.201 156 D C 1.501 177.799 176.300 -0.004 0.000 0.972 156 D CA 1.063 55.083 54.000 0.035 0.000 0.835 156 D CB -0.012 40.843 40.800 0.092 0.000 0.966 156 D HN 0.242 nan 8.370 nan 0.000 0.476 157 A N 0.027 122.837 122.820 -0.016 0.000 2.248 157 A HA 0.248 4.568 4.320 0.001 0.000 0.210 157 A C 1.843 179.403 177.584 -0.039 0.000 1.174 157 A CA 1.390 53.413 52.037 -0.024 0.000 0.750 157 A CB -0.446 18.538 19.000 -0.026 0.000 0.780 157 A HN 0.285 nan 8.150 nan 0.000 0.478 158 G N -1.398 107.368 108.800 -0.056 0.000 2.162 158 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 158 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 158 G C 0.760 175.619 174.900 -0.067 0.000 0.976 158 G CA 0.543 45.593 45.100 -0.083 0.000 0.655 158 G HN 0.484 nan 8.290 nan 0.000 0.533 159 L N -0.306 120.887 121.223 -0.050 0.000 2.341 159 L HA 0.468 4.808 4.340 0.001 0.000 0.214 159 L C 1.532 178.382 176.870 -0.033 0.000 1.115 159 L CA 1.106 55.927 54.840 -0.031 0.000 0.820 159 L CB -0.046 41.964 42.059 -0.081 0.000 0.944 159 L HN 0.566 nan 8.230 nan 0.000 0.452 160 A N -0.823 121.957 122.820 -0.067 0.000 2.359 160 A HA 0.436 4.756 4.320 0.001 0.000 0.303 160 A C 0.392 177.913 177.584 -0.105 0.000 1.066 160 A CA -0.657 51.339 52.037 -0.068 0.000 0.730 160 A CB 1.274 20.237 19.000 -0.063 0.000 1.211 160 A HN -0.158 nan 8.150 nan 0.000 0.439 161 K N 0.686 120.998 120.400 -0.146 0.000 2.103 161 K HA 0.114 4.434 4.320 0.001 0.000 0.204 161 K C 0.149 176.624 176.600 -0.210 0.000 1.052 161 K CA 1.152 57.269 56.287 -0.284 0.000 0.945 161 K CB 0.030 32.189 32.500 -0.569 0.000 0.722 161 K HN 0.601 nan 8.250 nan 0.000 0.443 162 S N 0.340 115.944 115.700 -0.159 0.000 2.540 162 S HA 0.534 5.004 4.470 0.001 0.000 0.275 162 S C -0.172 174.425 174.600 -0.005 0.000 1.123 162 S CA -0.969 57.206 58.200 -0.042 0.000 0.907 162 S CB 2.066 65.294 63.200 0.047 0.000 1.081 162 S HN 0.214 nan 8.310 nan 0.000 0.476 163 I N -0.582 119.998 120.570 0.017 0.000 2.910 163 I HA 1.063 5.234 4.170 0.001 0.000 0.310 163 I C 0.268 176.521 176.117 0.226 0.000 1.043 163 I CA -0.947 60.378 61.300 0.043 0.000 1.053 163 I CB 1.861 39.740 38.000 -0.200 0.000 1.242 163 I HN 0.780 nan 8.210 nan 0.000 0.452 164 G N 1.606 110.568 108.800 0.271 0.000 2.441 164 G HA2 0.528 4.488 3.960 0.001 0.000 0.294 164 G HA3 0.528 4.488 3.960 0.001 0.000 0.294 164 G C -1.296 173.646 174.900 0.070 0.000 1.393 164 G CA -0.172 45.072 45.100 0.241 0.000 0.796 164 G HN 1.014 nan 8.290 nan 0.000 0.494 165 V N -2.602 117.200 119.914 -0.187 0.000 3.166 165 V HA 0.972 5.092 4.120 0.001 0.000 0.317 165 V C -0.019 175.935 176.094 -0.234 0.000 1.136 165 V CA -0.545 61.462 62.300 -0.489 0.000 1.035 165 V CB 1.533 32.457 31.823 -1.498 0.000 1.110 165 V HN 1.523 nan 8.190 nan 0.000 0.450 166 S N 1.102 116.723 115.700 -0.131 0.000 2.548 166 S HA 0.520 4.990 4.470 0.001 0.000 0.276 166 S C -0.129 174.724 174.600 0.421 0.000 1.129 166 S CA -0.111 58.200 58.200 0.185 0.000 0.931 166 S CB 0.876 64.191 63.200 0.191 0.000 1.068 166 S HN 1.203 nan 8.310 nan 0.000 0.480 167 N N 1.018 120.025 118.700 0.511 0.000 2.782 167 N HA -0.148 4.592 4.740 0.001 0.000 0.251 167 N C -1.104 174.633 175.510 0.377 0.000 1.101 167 N CA 0.861 54.254 53.050 0.573 0.000 0.764 167 N CB -1.433 37.461 38.487 0.678 0.000 1.122 167 N HN 0.456 nan 8.380 nan 0.000 0.561 168 F N 1.942 121.930 119.950 0.062 0.000 2.385 168 F HA 0.335 4.862 4.527 0.001 0.000 0.336 168 F C 1.420 177.229 175.800 0.016 0.000 1.100 168 F CA -1.194 56.781 58.000 -0.041 0.000 1.116 168 F CB 0.726 39.693 39.000 -0.054 0.000 1.166 168 F HN 0.050 nan 8.300 nan 0.000 0.511 169 N N 1.874 120.589 118.700 0.024 0.000 2.563 169 N HA 0.091 4.831 4.740 0.001 0.000 0.288 169 N C 1.196 176.695 175.510 -0.017 0.000 1.246 169 N CA -0.401 52.673 53.050 0.039 0.000 0.946 169 N CB 0.242 38.723 38.487 -0.010 0.000 1.213 169 N HN 0.719 nan 8.380 nan 0.000 0.578 170 H N 0.344 119.323 119.070 -0.152 0.000 2.289 170 H HA -0.192 4.364 4.556 0.001 0.000 0.294 170 H C 1.927 177.081 175.328 -0.289 0.000 1.095 170 H CA 2.293 58.126 56.048 -0.358 0.000 1.256 170 H CB 0.130 29.616 29.762 -0.460 0.000 1.359 170 H HN 0.653 nan 8.280 nan 0.000 0.487 171 R N 0.457 120.765 120.500 -0.320 0.000 2.080 171 R HA -0.135 4.205 4.340 0.001 0.000 0.236 171 R C 2.870 178.993 176.300 -0.295 0.000 1.137 171 R CA 1.747 57.659 56.100 -0.313 0.000 0.943 171 R CB -0.328 29.867 30.300 -0.174 0.000 0.846 171 R HN 0.372 nan 8.270 nan 0.000 0.431 172 L N 0.610 121.664 121.223 -0.283 0.000 2.017 172 L HA -0.220 4.121 4.340 0.001 0.000 0.208 172 L C 2.575 179.372 176.870 -0.121 0.000 1.073 172 L CA 0.729 55.370 54.840 -0.331 0.000 0.745 172 L CB -0.494 41.157 42.059 -0.680 0.000 0.894 172 L HN 0.244 nan 8.230 nan 0.000 0.432 173 L N 0.170 121.390 121.223 -0.006 0.000 2.042 173 L HA -0.248 4.092 4.340 0.001 0.000 0.210 173 L C 2.528 179.399 176.870 0.002 0.000 1.076 173 L CA 1.750 56.657 54.840 0.112 0.000 0.749 173 L CB -0.643 41.551 42.059 0.226 0.000 0.893 173 L HN 0.206 nan 8.230 nan 0.000 0.432 174 E N -1.002 119.121 120.200 -0.128 0.000 2.077 174 E HA -0.277 4.074 4.350 0.001 0.000 0.193 174 E C 2.290 178.827 176.600 -0.106 0.000 0.989 174 E CA 1.632 57.958 56.400 -0.123 0.000 0.800 174 E CB -0.286 29.229 29.700 -0.310 0.000 0.746 174 E HN 0.423 nan 8.360 nan 0.000 0.452 175 M N 0.011 119.530 119.600 -0.133 0.000 2.082 175 M HA -0.232 4.249 4.480 0.001 0.000 0.258 175 M C 1.596 177.834 176.300 -0.105 0.000 1.071 175 M CA 1.785 57.018 55.300 -0.113 0.000 1.103 175 M CB -0.200 32.320 32.600 -0.133 0.000 1.307 175 M HN 0.159 nan 8.290 nan 0.000 0.409 176 I N 0.803 121.291 120.570 -0.137 0.000 2.179 176 I HA -0.305 3.866 4.170 0.001 0.000 0.242 176 I C 2.531 178.526 176.117 -0.203 0.000 1.088 176 I CA 1.502 62.649 61.300 -0.255 0.000 1.357 176 I CB -1.618 36.067 38.000 -0.525 0.000 1.051 176 I HN 0.481 nan 8.210 nan 0.000 0.409 177 L N 0.712 121.846 121.223 -0.148 0.000 2.013 177 L HA -0.243 4.098 4.340 0.001 0.000 0.212 177 L C 1.500 178.340 176.870 -0.051 0.000 1.073 177 L CA 1.508 56.296 54.840 -0.086 0.000 0.753 177 L CB -0.580 41.459 42.059 -0.033 0.000 0.890 177 L HN 0.368 nan 8.230 nan 0.000 0.432 178 N N 0.158 118.831 118.700 -0.045 0.000 2.313 178 N HA 0.009 4.750 4.740 0.001 0.000 0.207 178 N C 0.223 175.719 175.510 -0.025 0.000 1.141 178 N CA 0.178 53.211 53.050 -0.028 0.000 0.830 178 N CB 0.153 38.624 38.487 -0.026 0.000 1.008 178 N HN 0.291 nan 8.380 nan 0.000 0.481 179 K N 2.105 122.489 120.400 -0.026 0.000 2.401 179 K HA 0.150 4.470 4.320 0.001 0.000 0.278 179 K C -2.460 174.145 176.600 0.010 0.000 1.018 179 K CA -1.285 55.000 56.287 -0.004 0.000 0.981 179 K CB 0.576 33.087 32.500 0.018 0.000 0.933 179 K HN -0.146 nan 8.250 nan 0.000 0.477 180 P HA 0.035 nan 4.420 nan 0.000 0.267 180 P C -0.190 177.119 177.300 0.015 0.000 1.209 180 P CA 0.586 63.691 63.100 0.008 0.000 0.763 180 P CB 0.747 32.451 31.700 0.007 0.000 0.816 181 G N 2.387 111.191 108.800 0.006 0.000 2.198 181 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 181 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 181 G C -0.021 174.882 174.900 0.006 0.000 1.025 181 G CA -0.419 44.681 45.100 -0.001 0.000 0.769 181 G HN 0.577 nan 8.290 nan 0.000 0.507 182 L N -0.239 120.997 121.223 0.022 0.000 2.525 182 L HA 0.475 4.815 4.340 0.001 0.000 0.278 182 L C 1.438 178.299 176.870 -0.015 0.000 1.218 182 L CA 1.605 56.482 54.840 0.061 0.000 0.878 182 L CB 0.741 42.837 42.059 0.060 0.000 1.127 182 L HN 0.268 nan 8.230 nan 0.000 0.492 183 K N 2.817 123.178 120.400 -0.065 0.000 2.350 183 K HA 0.134 4.455 4.320 0.001 0.000 0.196 183 K C -0.897 175.371 176.600 -0.554 0.000 1.084 183 K CA 0.147 56.199 56.287 -0.392 0.000 0.967 183 K CB 0.390 32.522 32.500 -0.614 0.000 0.950 183 K HN 0.577 nan 8.250 nan 0.000 0.512 184 Y N 1.925 122.361 120.300 0.226 0.000 2.332 184 Y HA 0.248 4.799 4.550 0.001 0.000 0.325 184 Y C -1.108 175.041 175.900 0.414 0.000 1.054 184 Y CA -1.618 56.633 58.100 0.251 0.000 1.119 184 Y CB 1.247 39.818 38.460 0.185 0.000 1.168 184 Y HN -0.123 nan 8.280 nan 0.000 0.439 185 K N 3.464 124.075 120.400 0.352 0.000 2.295 185 K HA 0.349 4.669 4.320 0.001 0.000 0.270 185 K C -2.726 174.020 176.600 0.243 0.000 1.011 185 K CA -1.700 54.692 56.287 0.175 0.000 0.953 185 K CB 0.407 32.938 32.500 0.052 0.000 0.956 185 K HN 0.251 nan 8.250 nan 0.000 0.477 186 P HA -0.103 nan 4.420 nan 0.000 0.264 186 P C 0.684 178.041 177.300 0.096 0.000 1.193 186 P CA -0.053 63.097 63.100 0.084 0.000 0.763 186 P CB 0.974 32.483 31.700 -0.318 0.000 0.810 187 V N 3.332 123.340 119.914 0.157 0.000 2.809 187 V HA -0.085 4.036 4.120 0.001 0.000 0.256 187 V C 0.978 177.108 176.094 0.059 0.000 1.080 187 V CA 1.798 64.158 62.300 0.100 0.000 1.102 187 V CB -0.402 31.495 31.823 0.124 0.000 0.705 187 V HN 0.969 nan 8.190 nan 0.000 0.475 188 C N -1.734 117.598 119.300 0.052 0.000 3.306 188 C HA 0.608 5.068 4.460 0.001 0.000 0.335 188 C C -0.975 174.023 174.990 0.013 0.000 1.382 188 C CA -1.188 57.853 59.018 0.037 0.000 1.254 188 C CB 1.217 28.997 27.740 0.067 0.000 1.555 188 C HN 0.293 nan 8.230 nan 0.000 0.463 189 N N 1.244 119.966 118.700 0.036 0.000 2.577 189 N HA 0.297 5.037 4.740 0.001 0.000 0.275 189 N C -1.231 174.346 175.510 0.111 0.000 1.091 189 N CA 0.087 53.167 53.050 0.049 0.000 0.843 189 N CB 1.598 40.130 38.487 0.075 0.000 1.295 189 N HN 0.934 nan 8.380 nan 0.000 0.530 190 Q N 3.364 123.252 119.800 0.147 0.000 2.337 190 Q HA 0.462 4.802 4.340 0.001 0.000 0.255 190 Q C -0.659 175.554 176.000 0.355 0.000 0.997 190 Q CA -0.476 55.468 55.803 0.234 0.000 0.925 190 Q CB 0.464 29.345 28.738 0.238 0.000 1.212 190 Q HN 0.465 nan 8.270 nan 0.000 0.436 191 V N 0.453 120.496 119.914 0.215 0.000 3.102 191 V HA 0.519 4.639 4.120 0.001 0.000 0.312 191 V C -0.475 175.243 176.094 -0.627 0.000 1.135 191 V CA -1.271 61.052 62.300 0.037 0.000 1.022 191 V CB 1.710 33.584 31.823 0.086 0.000 1.056 191 V HN 0.841 nan 8.190 nan 0.000 0.436 192 E N 0.357 119.882 120.200 -1.125 0.000 2.415 192 E HA 0.327 4.678 4.350 0.001 0.000 0.263 192 E C -1.003 175.364 176.600 -0.388 0.000 0.995 192 E CA 0.032 55.792 56.400 -1.066 0.000 0.915 192 E CB 0.724 30.059 29.700 -0.608 0.000 0.951 192 E HN 0.966 nan 8.360 nan 0.000 0.449 193 C N 5.788 124.938 119.300 -0.250 0.000 2.928 193 C HA 0.417 4.878 4.460 0.001 0.000 0.396 193 C C -1.767 173.207 174.990 -0.027 0.000 1.052 193 C CA -0.469 58.457 59.018 -0.154 0.000 1.251 193 C CB -0.238 27.460 27.740 -0.070 0.000 1.684 193 C HN 0.999 nan 8.230 nan 0.000 0.501 194 H N 3.385 122.569 119.070 0.189 0.000 2.966 194 H HA 0.626 5.183 4.556 0.001 0.000 0.330 194 H C -2.487 172.965 175.328 0.206 0.000 1.292 194 H CA -1.690 54.471 56.048 0.189 0.000 1.127 194 H CB 0.187 30.046 29.762 0.162 0.000 1.863 194 H HN 0.116 nan 8.280 nan 0.000 0.543 195 P HA -0.244 nan 4.420 nan 0.000 0.217 195 P C 0.512 178.026 177.300 0.358 0.000 1.148 195 P CA 1.580 64.749 63.100 0.116 0.000 0.834 195 P CB 0.073 31.686 31.700 -0.146 0.000 0.783 196 Y N -2.373 118.158 120.300 0.384 0.000 2.529 196 Y HA 0.242 4.792 4.550 0.000 0.000 0.290 196 Y C 0.802 176.924 175.900 0.371 0.000 1.177 196 Y CA -0.247 58.033 58.100 0.300 0.000 1.305 196 Y CB -0.528 38.045 38.460 0.188 0.000 1.047 196 Y HN -0.114 nan 8.280 nan 0.000 0.522 197 F N 1.742 121.783 119.950 0.152 0.000 3.015 197 F HA 0.191 4.718 4.527 0.001 0.000 0.415 197 F C -0.505 175.174 175.800 -0.201 0.000 1.185 197 F CA -1.060 56.849 58.000 -0.152 0.000 1.188 197 F CB -0.005 38.758 39.000 -0.394 0.000 2.558 197 F HN -0.030 nan 8.300 nan 0.000 0.587 198 N N 2.598 121.253 118.700 -0.075 0.000 3.034 198 N HA 0.038 4.779 4.740 0.001 0.000 0.265 198 N C -0.237 175.183 175.510 -0.150 0.000 1.166 198 N CA -0.330 52.712 53.050 -0.013 0.000 1.081 198 N CB 0.644 39.251 38.487 0.201 0.000 1.378 198 N HN 0.635 nan 8.380 nan 0.000 0.520 199 Q N 1.152 120.796 119.800 -0.260 0.000 1.758 199 Q HA -0.155 4.185 4.340 0.001 0.000 0.094 199 Q C 1.541 177.458 176.000 -0.138 0.000 0.789 199 Q CA 0.227 55.869 55.803 -0.268 0.000 1.041 199 Q CB -0.210 28.418 28.738 -0.184 0.000 1.471 199 Q HN 0.520 nan 8.270 nan 0.000 0.317 200 R N 0.994 121.421 120.500 -0.122 0.000 2.097 200 R HA -0.275 4.065 4.340 0.001 0.000 0.236 200 R C 1.607 177.878 176.300 -0.049 0.000 1.135 200 R CA 1.984 58.045 56.100 -0.066 0.000 0.934 200 R CB 0.090 30.358 30.300 -0.053 0.000 0.846 200 R HN 0.173 nan 8.270 nan 0.000 0.431 201 K N 0.339 120.695 120.400 -0.073 0.000 2.015 201 K HA -0.208 4.112 4.320 0.001 0.000 0.216 201 K C 2.050 178.654 176.600 0.007 0.000 1.052 201 K CA 1.923 58.178 56.287 -0.052 0.000 0.937 201 K CB -0.576 31.867 32.500 -0.095 0.000 0.719 201 K HN 0.160 nan 8.250 nan 0.000 0.446 202 L N 0.297 121.522 121.223 0.004 0.000 2.017 202 L HA -0.096 4.245 4.340 0.001 0.000 0.208 202 L C 2.041 178.992 176.870 0.135 0.000 1.073 202 L CA 1.393 56.291 54.840 0.097 0.000 0.745 202 L CB -0.756 41.342 42.059 0.066 0.000 0.894 202 L HN 0.300 nan 8.230 nan 0.000 0.432 203 L N -0.324 120.928 121.223 0.049 0.000 1.990 203 L HA -0.281 4.059 4.340 0.001 0.000 0.213 203 L C 2.162 179.054 176.870 0.036 0.000 1.072 203 L CA 2.161 57.018 54.840 0.028 0.000 0.755 203 L CB -1.253 40.797 42.059 -0.016 0.000 0.889 203 L HN 0.345 nan 8.230 nan 0.000 0.432 204 D N -0.983 119.440 120.400 0.038 0.000 2.116 204 D HA -0.268 4.372 4.640 0.001 0.000 0.193 204 D C 2.057 178.396 176.300 0.065 0.000 0.998 204 D CA 1.789 55.810 54.000 0.035 0.000 0.836 204 D CB -0.371 40.450 40.800 0.034 0.000 0.951 204 D HN 0.439 nan 8.370 nan 0.000 0.449 205 F N 1.578 121.526 119.950 -0.004 0.000 2.069 205 F HA -0.282 4.246 4.527 0.001 0.000 0.298 205 F C 2.455 178.270 175.800 0.025 0.000 1.113 205 F CA 1.246 59.262 58.000 0.027 0.000 1.214 205 F CB -0.684 38.363 39.000 0.078 0.000 0.978 205 F HN 0.023 nan 8.300 nan 0.000 0.474 206 C N 1.231 120.492 119.300 -0.065 0.000 2.393 206 C HA -0.224 4.236 4.460 0.001 0.000 0.276 206 C C 2.742 177.618 174.990 -0.189 0.000 1.215 206 C CA 1.519 60.438 59.018 -0.165 0.000 1.743 206 C CB -1.261 26.478 27.740 -0.000 0.000 2.044 206 C HN 0.475 nan 8.230 nan 0.000 0.464 207 K N 1.375 121.712 120.400 -0.106 0.000 2.074 207 K HA -0.193 4.128 4.320 0.001 0.000 0.209 207 K C 2.150 178.675 176.600 -0.125 0.000 1.048 207 K CA 2.065 58.298 56.287 -0.091 0.000 0.926 207 K CB -0.439 32.028 32.500 -0.055 0.000 0.713 207 K HN 0.690 nan 8.250 nan 0.000 0.444 208 S N 0.609 116.213 115.700 -0.161 0.000 2.500 208 S HA -0.051 4.419 4.470 0.001 0.000 0.239 208 S C 1.324 175.793 174.600 -0.218 0.000 0.989 208 S CA 0.919 59.020 58.200 -0.164 0.000 0.951 208 S CB 0.081 63.197 63.200 -0.139 0.000 0.759 208 S HN 0.113 nan 8.310 nan 0.000 0.523 209 K N 0.660 120.880 120.400 -0.301 0.000 2.413 209 K HA 0.198 4.518 4.320 0.001 0.000 0.204 209 K C -0.097 176.404 176.600 -0.164 0.000 1.041 209 K CA 0.439 56.568 56.287 -0.264 0.000 1.082 209 K CB -0.034 32.220 32.500 -0.411 0.000 0.871 209 K HN 0.315 nan 8.250 nan 0.000 0.535 210 D N 1.107 121.426 120.400 -0.135 0.000 2.746 210 D HA -0.178 4.462 4.640 0.001 0.000 0.236 210 D C -0.959 175.295 176.300 -0.076 0.000 1.129 210 D CA 0.423 54.370 54.000 -0.089 0.000 0.691 210 D CB -1.438 39.322 40.800 -0.068 0.000 1.077 210 D HN 0.282 nan 8.370 nan 0.000 0.432 211 I N 0.408 120.922 120.570 -0.092 0.000 2.330 211 I HA 0.255 4.425 4.170 0.001 0.000 0.289 211 I C 0.769 176.865 176.117 -0.034 0.000 1.001 211 I CA -1.122 60.142 61.300 -0.060 0.000 1.193 211 I CB 1.692 39.646 38.000 -0.077 0.000 1.345 211 I HN -0.213 nan 8.210 nan 0.000 0.461 212 V N 7.289 127.196 119.914 -0.012 0.000 2.637 212 V HA 0.099 4.219 4.120 0.001 0.000 0.296 212 V C 0.131 176.238 176.094 0.022 0.000 1.046 212 V CA -0.215 62.086 62.300 0.001 0.000 1.066 212 V CB 1.587 33.414 31.823 0.007 0.000 0.968 212 V HN 0.482 nan 8.190 nan 0.000 0.483 213 L N 6.399 127.636 121.223 0.024 0.000 2.262 213 L HA 0.519 4.860 4.340 0.001 0.000 0.288 213 L C -0.568 176.334 176.870 0.052 0.000 1.035 213 L CA -0.302 54.563 54.840 0.042 0.000 0.820 213 L CB 1.327 43.404 42.059 0.030 0.000 1.204 213 L HN 0.429 nan 8.230 nan 0.000 0.424 214 V N 5.554 125.520 119.914 0.086 0.000 2.364 214 V HA 0.481 4.601 4.120 0.001 0.000 0.272 214 V C 0.669 176.834 176.094 0.117 0.000 1.036 214 V CA -0.417 61.949 62.300 0.109 0.000 0.880 214 V CB 1.126 33.041 31.823 0.153 0.000 0.991 214 V HN 0.880 nan 8.190 nan 0.000 0.460 215 A N 6.168 129.039 122.820 0.085 0.000 2.354 215 A HA 0.739 5.060 4.320 0.001 0.000 0.269 215 A C -0.626 177.048 177.584 0.151 0.000 1.109 215 A CA -0.305 51.768 52.037 0.061 0.000 0.800 215 A CB 0.283 19.308 19.000 0.041 0.000 1.045 215 A HN 1.016 nan 8.150 nan 0.000 0.489 216 Y N -0.812 119.561 120.300 0.121 0.000 2.570 216 Y HA 0.587 5.137 4.550 0.001 0.000 0.345 216 Y C 0.523 176.522 175.900 0.165 0.000 1.014 216 Y CA -0.530 57.645 58.100 0.124 0.000 1.063 216 Y CB 1.306 39.848 38.460 0.137 0.000 1.272 216 Y HN 0.775 nan 8.280 nan 0.000 0.477 217 S N -0.203 115.772 115.700 0.459 0.000 3.561 217 S HA -0.286 4.184 4.470 0.001 0.000 0.318 217 S C 1.008 175.789 174.600 0.301 0.000 1.181 217 S CA 0.719 59.131 58.200 0.353 0.000 0.916 217 S CB -1.583 61.897 63.200 0.465 0.000 0.966 217 S HN 1.191 nan 8.310 nan 0.000 0.550 218 A N -0.287 122.669 122.820 0.227 0.000 2.172 218 A HA 0.212 4.532 4.320 0.001 0.000 0.216 218 A C 1.387 179.067 177.584 0.161 0.000 1.154 218 A CA 1.149 53.312 52.037 0.210 0.000 0.701 218 A CB -0.171 18.919 19.000 0.150 0.000 0.789 218 A HN 0.646 nan 8.150 nan 0.000 0.465 219 L N -1.941 119.334 121.223 0.087 0.000 3.014 219 L HA 0.352 4.692 4.340 0.001 0.000 0.263 219 L C 1.343 178.151 176.870 -0.103 0.000 1.207 219 L CA 0.412 55.253 54.840 0.002 0.000 1.017 219 L CB 0.318 42.377 42.059 -0.000 0.000 1.360 219 L HN 0.478 nan 8.230 nan 0.000 0.560 220 G N 0.184 108.900 108.800 -0.139 0.000 2.176 220 G HA2 -0.293 3.667 3.960 0.001 0.000 0.232 220 G HA3 -0.293 3.667 3.960 0.001 0.000 0.232 220 G C 0.242 174.741 174.900 -0.668 0.000 0.986 220 G CA 0.473 45.292 45.100 -0.467 0.000 0.643 220 G HN 0.778 nan 8.290 nan 0.000 0.522 221 S N -1.565 113.977 115.700 -0.263 0.000 3.860 221 S HA -0.159 4.312 4.470 0.001 0.000 0.712 221 S C 0.950 175.415 174.600 -0.224 0.000 1.287 221 S CA 1.214 59.296 58.200 -0.197 0.000 1.330 221 S CB -1.420 61.597 63.200 -0.305 0.000 0.442 221 S HN 2.111 nan 8.310 nan 0.000 0.798 222 H N 2.005 121.028 119.070 -0.078 0.000 2.524 222 H HA 0.098 4.655 4.556 0.001 0.000 0.282 222 H C 1.259 176.550 175.328 -0.062 0.000 1.016 222 H CA 1.064 57.069 56.048 -0.072 0.000 1.270 222 H CB -0.561 29.187 29.762 -0.024 0.000 1.394 222 H HN 0.894 nan 8.280 nan 0.000 0.568 223 R N 0.866 121.083 120.500 -0.471 0.000 3.525 223 R HA -0.172 4.169 4.340 0.001 0.000 0.276 223 R C -0.527 175.738 176.300 -0.057 0.000 1.116 223 R CA 0.782 56.721 56.100 -0.268 0.000 0.745 223 R CB -2.367 27.813 30.300 -0.199 0.000 1.185 223 R HN 0.561 nan 8.270 nan 0.000 0.454 224 E N 1.338 121.602 120.200 0.107 0.000 2.415 224 E HA -0.077 4.273 4.350 0.001 0.000 0.260 224 E C 1.208 177.921 176.600 0.188 0.000 1.016 224 E CA -0.078 56.511 56.400 0.314 0.000 0.924 224 E CB 0.730 30.828 29.700 0.663 0.000 0.961 224 E HN 0.165 nan 8.360 nan 0.000 0.459 225 E N 5.822 126.076 120.200 0.089 0.000 2.132 225 E HA -0.244 4.107 4.350 0.001 0.000 0.218 225 E C -0.869 175.692 176.600 -0.065 0.000 1.058 225 E CA 2.694 59.099 56.400 0.009 0.000 0.882 225 E CB -0.719 28.975 29.700 -0.010 0.000 0.774 225 E HN 0.570 nan 8.360 nan 0.000 0.467 226 P HA -0.138 nan 4.420 nan 0.000 0.216 226 P C 1.187 178.194 177.300 -0.487 0.000 1.153 226 P CA 1.744 64.582 63.100 -0.436 0.000 0.848 226 P CB -0.488 30.789 31.700 -0.705 0.000 0.787 227 W N 0.268 121.605 121.300 0.062 0.000 2.418 227 W HA 0.065 4.725 4.660 0.001 0.000 0.292 227 W C 0.751 177.308 176.519 0.064 0.000 1.213 227 W CA 0.118 57.511 57.345 0.080 0.000 1.283 227 W CB -0.720 28.820 29.460 0.134 0.000 1.119 227 W HN -0.328 nan 8.180 nan 0.000 0.542 228 V N 1.253 121.280 119.914 0.189 0.000 2.495 228 V HA 0.100 4.221 4.120 0.001 0.000 0.298 228 V C -0.638 175.498 176.094 0.070 0.000 1.031 228 V CA -1.079 61.291 62.300 0.115 0.000 0.871 228 V CB 1.520 33.349 31.823 0.010 0.000 0.988 228 V HN -0.231 nan 8.190 nan 0.000 0.432 229 D N 6.079 126.533 120.400 0.090 0.000 2.363 229 D HA 0.173 4.813 4.640 0.001 0.000 0.263 229 D C -1.514 174.821 176.300 0.058 0.000 1.258 229 D CA -1.465 52.573 54.000 0.063 0.000 0.907 229 D CB 1.671 42.513 40.800 0.070 0.000 1.107 229 D HN 0.221 nan 8.370 nan 0.000 0.495 230 P HA -0.133 nan 4.420 nan 0.000 0.218 230 P C 0.646 177.966 177.300 0.033 0.000 1.146 230 P CA 0.798 63.910 63.100 0.020 0.000 0.813 230 P CB 0.192 31.896 31.700 0.006 0.000 0.778 231 N N -0.791 117.933 118.700 0.039 0.000 2.512 231 N HA -0.036 4.704 4.740 0.001 0.000 0.183 231 N C 0.483 176.033 175.510 0.066 0.000 1.073 231 N CA 0.498 53.573 53.050 0.042 0.000 0.911 231 N CB -0.484 38.022 38.487 0.032 0.000 0.964 231 N HN 0.257 nan 8.380 nan 0.000 0.447 232 S N 1.878 117.638 115.700 0.101 0.000 2.579 232 S HA 0.218 4.689 4.470 0.001 0.000 0.275 232 S C -2.334 172.376 174.600 0.184 0.000 1.345 232 S CA -1.151 57.147 58.200 0.162 0.000 1.031 232 S CB 0.750 64.126 63.200 0.293 0.000 0.892 232 S HN 0.051 nan 8.310 nan 0.000 0.529 233 P HA 0.139 nan 4.420 nan 0.000 0.271 233 P C -0.662 176.771 177.300 0.221 0.000 1.216 233 P CA -0.460 62.775 63.100 0.225 0.000 0.776 233 P CB 0.453 32.336 31.700 0.304 0.000 0.881 234 V N 5.202 125.177 119.914 0.102 0.000 2.397 234 V HA -0.066 4.054 4.120 0.001 0.000 0.262 234 V C 2.054 178.118 176.094 -0.049 0.000 1.047 234 V CA 0.050 62.347 62.300 -0.005 0.000 1.003 234 V CB 0.039 31.846 31.823 -0.026 0.000 1.037 234 V HN 0.556 nan 8.190 nan 0.000 0.480 235 L N 5.982 127.112 121.223 -0.156 0.000 1.971 235 L HA -0.176 4.165 4.340 0.001 0.000 0.215 235 L C 1.913 178.619 176.870 -0.272 0.000 1.072 235 L CA 2.099 56.708 54.840 -0.384 0.000 0.758 235 L CB -0.270 41.546 42.059 -0.405 0.000 0.889 235 L HN 0.591 nan 8.230 nan 0.000 0.433 236 L N -0.604 120.514 121.223 -0.174 0.000 2.642 236 L HA -0.138 4.202 4.340 0.001 0.000 0.236 236 L C 1.770 178.599 176.870 -0.068 0.000 1.169 236 L CA 0.740 55.516 54.840 -0.108 0.000 0.851 236 L CB -0.645 41.366 42.059 -0.080 0.000 0.968 236 L HN 0.493 nan 8.230 nan 0.000 0.453 237 E N -0.707 119.458 120.200 -0.059 0.000 2.476 237 E HA -0.030 4.321 4.350 0.001 0.000 0.199 237 E C 0.304 176.910 176.600 0.009 0.000 1.021 237 E CA -0.326 56.064 56.400 -0.017 0.000 0.907 237 E CB 0.366 30.065 29.700 -0.001 0.000 0.974 237 E HN 0.316 nan 8.360 nan 0.000 0.489 238 D N 1.291 121.691 120.400 -0.001 0.000 2.571 238 D HA -0.074 4.566 4.640 0.001 0.000 0.231 238 D C -1.647 174.684 176.300 0.052 0.000 1.133 238 D CA -0.902 53.142 54.000 0.072 0.000 0.862 238 D CB 1.056 41.886 40.800 0.050 0.000 1.179 238 D HN -0.184 nan 8.370 nan 0.000 0.474 239 P HA -0.176 nan 4.420 nan 0.000 0.213 239 P C 1.425 178.748 177.300 0.038 0.000 1.170 239 P CA 1.497 64.625 63.100 0.045 0.000 0.898 239 P CB -0.084 31.643 31.700 0.046 0.000 0.787 240 V N -2.705 117.237 119.914 0.048 0.000 2.759 240 V HA -0.149 3.971 4.120 0.001 0.000 0.256 240 V C 1.936 178.050 176.094 0.033 0.000 1.080 240 V CA 1.618 63.941 62.300 0.039 0.000 1.101 240 V CB -1.541 30.306 31.823 0.041 0.000 0.698 240 V HN 0.033 nan 8.190 nan 0.000 0.477 241 L N -0.836 120.402 121.223 0.025 0.000 2.179 241 L HA -0.059 4.282 4.340 0.001 0.000 0.208 241 L C 2.741 179.620 176.870 0.015 0.000 1.096 241 L CA 1.570 56.416 54.840 0.010 0.000 0.779 241 L CB -0.455 41.589 42.059 -0.025 0.000 0.922 241 L HN 0.547 nan 8.230 nan 0.000 0.443 242 C N -0.332 118.975 119.300 0.013 0.000 2.475 242 C HA 0.042 4.503 4.460 0.001 0.000 0.279 242 C C 3.030 178.028 174.990 0.014 0.000 1.322 242 C CA 0.599 59.622 59.018 0.009 0.000 1.734 242 C CB -0.463 27.281 27.740 0.006 0.000 2.005 242 C HN 0.553 nan 8.230 nan 0.000 0.495 243 A N 0.668 123.499 122.820 0.020 0.000 1.845 243 A HA -0.100 4.220 4.320 0.001 0.000 0.215 243 A C 2.120 179.721 177.584 0.028 0.000 1.195 243 A CA 1.824 53.872 52.037 0.018 0.000 0.616 243 A CB -0.894 18.118 19.000 0.021 0.000 0.832 243 A HN 0.613 nan 8.150 nan 0.000 0.443 244 L N -0.681 120.574 121.223 0.055 0.000 2.127 244 L HA -0.234 4.106 4.340 0.001 0.000 0.211 244 L C 3.060 180.002 176.870 0.120 0.000 1.089 244 L CA 0.908 55.817 54.840 0.114 0.000 0.757 244 L CB -0.560 41.586 42.059 0.145 0.000 0.899 244 L HN 0.484 nan 8.230 nan 0.000 0.434 245 A N -0.165 122.687 122.820 0.055 0.000 1.883 245 A HA -0.198 4.122 4.320 0.001 0.000 0.217 245 A C 2.375 179.956 177.584 -0.006 0.000 1.186 245 A CA 1.514 53.558 52.037 0.011 0.000 0.624 245 A CB -0.278 18.720 19.000 -0.003 0.000 0.822 245 A HN 0.186 nan 8.150 nan 0.000 0.444 246 K N -0.162 120.236 120.400 -0.004 0.000 2.001 246 K HA -0.136 4.184 4.320 0.001 0.000 0.208 246 K C 2.055 178.633 176.600 -0.037 0.000 1.048 246 K CA 1.703 57.978 56.287 -0.020 0.000 0.932 246 K CB -0.550 31.941 32.500 -0.016 0.000 0.715 246 K HN 0.584 nan 8.250 nan 0.000 0.437 247 K N 0.362 120.734 120.400 -0.047 0.000 2.127 247 K HA -0.199 4.121 4.320 0.001 0.000 0.208 247 K C 1.785 178.267 176.600 -0.197 0.000 1.047 247 K CA 1.496 57.710 56.287 -0.122 0.000 0.927 247 K CB -0.053 32.355 32.500 -0.154 0.000 0.716 247 K HN 0.269 nan 8.250 nan 0.000 0.450 248 H N 0.134 119.154 119.070 -0.083 0.000 2.548 248 H HA 0.086 4.644 4.556 0.002 0.000 0.265 248 H C -0.003 175.203 175.328 -0.203 0.000 0.969 248 H CA 0.520 56.478 56.048 -0.151 0.000 1.155 248 H CB 0.608 30.222 29.762 -0.247 0.000 1.394 248 H HN 0.079 nan 8.280 nan 0.000 0.570 249 K N 0.925 121.287 120.400 -0.062 0.000 3.150 249 K HA -0.184 4.136 4.320 0.001 0.000 0.267 249 K C 0.168 176.688 176.600 -0.133 0.000 1.028 249 K CA 0.387 56.628 56.287 -0.077 0.000 0.753 249 K CB -0.778 31.689 32.500 -0.056 0.000 1.288 249 K HN 0.334 nan 8.250 nan 0.000 0.473 250 R N -0.865 119.530 120.500 -0.175 0.000 3.379 250 R HA 0.523 4.863 4.340 0.001 0.000 0.189 250 R C 0.062 176.292 176.300 -0.118 0.000 1.353 250 R CA 0.330 56.288 56.100 -0.237 0.000 0.804 250 R CB 0.124 30.069 30.300 -0.592 0.000 1.496 250 R HN 0.328 nan 8.270 nan 0.000 0.465 251 T N -2.079 112.421 114.554 -0.090 0.000 2.883 251 T HA 0.427 4.778 4.350 0.001 0.000 0.301 251 T C -2.250 172.449 174.700 -0.002 0.000 1.158 251 T CA -1.754 60.329 62.100 -0.028 0.000 1.007 251 T CB 2.259 71.124 68.868 -0.005 0.000 1.186 251 T HN 0.277 nan 8.240 nan 0.000 0.499 252 P HA -0.107 nan 4.420 nan 0.000 0.216 252 P C 1.604 178.916 177.300 0.020 0.000 1.150 252 P CA 1.625 64.730 63.100 0.007 0.000 0.837 252 P CB -0.333 31.361 31.700 -0.011 0.000 0.786 253 A N 0.559 123.391 122.820 0.020 0.000 1.865 253 A HA -0.150 4.171 4.320 0.001 0.000 0.217 253 A C 2.472 180.100 177.584 0.073 0.000 1.191 253 A CA 1.498 53.556 52.037 0.035 0.000 0.623 253 A CB -1.700 17.320 19.000 0.033 0.000 0.826 253 A HN 0.134 nan 8.150 nan 0.000 0.444 254 L N -0.553 120.727 121.223 0.096 0.000 2.261 254 L HA -0.156 4.185 4.340 0.001 0.000 0.216 254 L C 2.244 179.270 176.870 0.261 0.000 1.114 254 L CA 0.873 55.820 54.840 0.179 0.000 0.777 254 L CB -0.337 41.849 42.059 0.213 0.000 0.910 254 L HN 0.432 nan 8.230 nan 0.000 0.440 255 I N -0.986 119.698 120.570 0.190 0.000 2.584 255 I HA -0.129 4.042 4.170 0.001 0.000 0.255 255 I C 2.650 178.858 176.117 0.152 0.000 1.145 255 I CA 0.703 62.121 61.300 0.197 0.000 1.462 255 I CB -0.269 37.811 38.000 0.134 0.000 1.102 255 I HN 0.148 nan 8.210 nan 0.000 0.433 256 A N 0.812 123.698 122.820 0.110 0.000 1.930 256 A HA -0.142 4.178 4.320 0.001 0.000 0.217 256 A C 2.146 179.830 177.584 0.167 0.000 1.175 256 A CA 1.307 53.419 52.037 0.125 0.000 0.627 256 A CB -0.461 18.582 19.000 0.072 0.000 0.815 256 A HN 0.263 nan 8.150 nan 0.000 0.443 257 L N -0.750 120.538 121.223 0.107 0.000 2.023 257 L HA -0.024 4.316 4.340 0.001 0.000 0.205 257 L C 2.521 179.388 176.870 -0.006 0.000 1.073 257 L CA 2.028 56.899 54.840 0.052 0.000 0.745 257 L CB -0.658 41.414 42.059 0.022 0.000 0.900 257 L HN 0.385 nan 8.230 nan 0.000 0.435 258 R N -1.443 119.034 120.500 -0.038 0.000 2.127 258 R HA -0.260 4.081 4.340 0.001 0.000 0.238 258 R C 2.284 178.554 176.300 -0.050 0.000 1.134 258 R CA 1.477 57.476 56.100 -0.169 0.000 0.975 258 R CB -0.894 29.197 30.300 -0.348 0.000 0.865 258 R HN 0.429 nan 8.270 nan 0.000 0.447 259 Y N 0.700 120.969 120.300 -0.052 0.000 2.097 259 Y HA -0.282 4.268 4.550 0.001 0.000 0.282 259 Y C 2.141 178.028 175.900 -0.022 0.000 1.152 259 Y CA 2.324 60.412 58.100 -0.019 0.000 1.136 259 Y CB -0.680 37.793 38.460 0.021 0.000 0.975 259 Y HN 0.153 nan 8.280 nan 0.000 0.498 260 Q N 0.038 119.767 119.800 -0.118 0.000 2.061 260 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 260 Q C 2.176 178.066 176.000 -0.182 0.000 0.984 260 Q CA 1.940 57.624 55.803 -0.198 0.000 0.846 260 Q CB -0.813 27.916 28.738 -0.015 0.000 0.902 260 Q HN 0.524 nan 8.270 nan 0.000 0.421 261 L N 0.556 121.702 121.223 -0.128 0.000 1.990 261 L HA -0.255 4.085 4.340 0.001 0.000 0.213 261 L C 2.125 178.927 176.870 -0.114 0.000 1.072 261 L CA 1.991 56.766 54.840 -0.108 0.000 0.755 261 L CB -0.817 41.157 42.059 -0.141 0.000 0.889 261 L HN 0.364 nan 8.230 nan 0.000 0.432 262 Q N -1.464 118.250 119.800 -0.144 0.000 2.364 262 Q HA -0.178 4.162 4.340 0.001 0.000 0.207 262 Q C 2.170 178.085 176.000 -0.142 0.000 0.970 262 Q CA 0.824 56.554 55.803 -0.121 0.000 0.888 262 Q CB -0.087 28.589 28.738 -0.102 0.000 0.951 262 Q HN 0.407 nan 8.270 nan 0.000 0.469 263 R N -0.681 119.683 120.500 -0.227 0.000 2.276 263 R HA -0.030 4.310 4.340 0.001 0.000 0.203 263 R C 0.968 177.187 176.300 -0.134 0.000 1.017 263 R CA 0.749 56.710 56.100 -0.232 0.000 1.010 263 R CB 0.227 30.303 30.300 -0.373 0.000 0.900 263 R HN 0.382 nan 8.270 nan 0.000 0.469 264 G N -0.384 108.355 108.800 -0.102 0.000 2.134 264 G HA2 -0.205 3.756 3.960 0.001 0.000 0.209 264 G HA3 -0.205 3.756 3.960 0.001 0.000 0.209 264 G C -0.078 174.794 174.900 -0.047 0.000 0.993 264 G CA -0.127 44.938 45.100 -0.058 0.000 0.669 264 G HN 0.120 nan 8.290 nan 0.000 0.519 265 V N -0.056 119.821 119.914 -0.062 0.000 2.973 265 V HA 0.715 4.835 4.120 0.001 0.000 0.314 265 V C 0.618 176.711 176.094 -0.003 0.000 1.066 265 V CA -0.791 61.489 62.300 -0.035 0.000 1.021 265 V CB 2.050 33.839 31.823 -0.056 0.000 1.076 265 V HN 0.183 nan 8.190 nan 0.000 0.462 266 V N 3.392 123.322 119.914 0.028 0.000 2.384 266 V HA 0.423 4.543 4.120 0.001 0.000 0.287 266 V C -0.293 175.835 176.094 0.057 0.000 1.020 266 V CA -0.390 61.946 62.300 0.059 0.000 0.850 266 V CB 1.824 33.700 31.823 0.088 0.000 0.987 266 V HN 0.675 nan 8.190 nan 0.000 0.436 267 V N 4.824 124.768 119.914 0.050 0.000 2.612 267 V HA 0.645 4.765 4.120 0.001 0.000 0.301 267 V C -0.339 175.777 176.094 0.038 0.000 1.046 267 V CA -0.884 61.447 62.300 0.051 0.000 0.946 267 V CB 1.703 33.554 31.823 0.048 0.000 1.003 267 V HN 0.600 nan 8.190 nan 0.000 0.459 268 L N 3.045 124.293 121.223 0.042 0.000 2.341 268 L HA 0.873 5.213 4.340 0.001 0.000 0.278 268 L C 0.014 176.890 176.870 0.010 0.000 1.005 268 L CA -0.681 54.154 54.840 -0.008 0.000 0.818 268 L CB 1.875 43.936 42.059 0.003 0.000 1.259 268 L HN 0.895 nan 8.230 nan 0.000 0.418 269 A N 3.716 126.510 122.820 -0.043 0.000 2.357 269 A HA 0.540 4.860 4.320 0.001 0.000 0.295 269 A C -0.910 176.505 177.584 -0.282 0.000 1.121 269 A CA -0.628 51.383 52.037 -0.043 0.000 0.742 269 A CB 1.375 20.448 19.000 0.122 0.000 1.181 269 A HN 0.529 nan 8.150 nan 0.000 0.454 270 K N 1.554 121.780 120.400 -0.291 0.000 2.156 270 K HA 0.705 5.025 4.320 0.001 0.000 0.271 270 K C -1.019 175.435 176.600 -0.244 0.000 0.995 270 K CA -0.008 55.981 56.287 -0.496 0.000 0.890 270 K CB 1.407 33.683 32.500 -0.373 0.000 1.073 270 K HN 0.743 nan 8.250 nan 0.000 0.454 271 S N 3.669 119.276 115.700 -0.155 0.000 2.570 271 S HA 0.358 4.829 4.470 0.001 0.000 0.286 271 S C -0.938 173.920 174.600 0.429 0.000 1.143 271 S CA -0.547 57.725 58.200 0.120 0.000 0.921 271 S CB 0.404 63.692 63.200 0.147 0.000 1.108 271 S HN 0.513 nan 8.310 nan 0.000 0.456 272 Y N 2.657 122.983 120.300 0.044 0.000 2.481 272 Y HA 0.353 4.903 4.550 0.001 0.000 0.258 272 Y C 1.139 177.076 175.900 0.063 0.000 1.103 272 Y CA -0.363 57.780 58.100 0.071 0.000 1.287 272 Y CB -0.205 38.260 38.460 0.008 0.000 1.108 272 Y HN 0.725 nan 8.280 nan 0.000 0.529 273 N N 1.680 120.505 118.700 0.209 0.000 2.431 273 N HA -0.044 4.696 4.740 0.001 0.000 0.265 273 N C 1.265 176.849 175.510 0.123 0.000 1.184 273 N CA 0.180 53.307 53.050 0.128 0.000 0.943 273 N CB 0.544 39.087 38.487 0.093 0.000 1.080 273 N HN 0.270 nan 8.380 nan 0.000 0.477 274 E N 2.673 122.926 120.200 0.089 0.000 2.049 274 E HA -0.398 3.953 4.350 0.001 0.000 0.198 274 E C 1.358 178.009 176.600 0.085 0.000 1.007 274 E CA 1.380 57.826 56.400 0.077 0.000 0.809 274 E CB -0.034 29.692 29.700 0.043 0.000 0.749 274 E HN 0.827 nan 8.360 nan 0.000 0.450 275 Q N 0.403 120.245 119.800 0.069 0.000 2.062 275 Q HA -0.283 4.057 4.340 0.001 0.000 0.209 275 Q C 2.305 178.355 176.000 0.083 0.000 0.996 275 Q CA 2.043 57.884 55.803 0.063 0.000 0.859 275 Q CB -0.116 28.652 28.738 0.049 0.000 0.920 275 Q HN 0.218 nan 8.270 nan 0.000 0.415 276 R N -0.248 120.309 120.500 0.096 0.000 2.075 276 R HA -0.036 4.305 4.340 0.001 0.000 0.232 276 R C 2.472 178.876 176.300 0.173 0.000 1.126 276 R CA 1.322 57.490 56.100 0.114 0.000 0.963 276 R CB -0.196 30.165 30.300 0.102 0.000 0.858 276 R HN 0.356 nan 8.270 nan 0.000 0.435 277 I N 0.047 120.747 120.570 0.217 0.000 2.118 277 I HA -0.356 3.815 4.170 0.001 0.000 0.241 277 I C 2.586 178.884 176.117 0.302 0.000 1.070 277 I CA 1.466 62.972 61.300 0.344 0.000 1.327 277 I CB -0.255 37.932 38.000 0.313 0.000 1.034 277 I HN 0.153 nan 8.210 nan 0.000 0.405 278 R N 0.477 121.081 120.500 0.174 0.000 2.148 278 R HA -0.219 4.121 4.340 0.001 0.000 0.227 278 R C 2.344 178.697 176.300 0.088 0.000 1.103 278 R CA 1.347 57.511 56.100 0.106 0.000 0.983 278 R CB -0.142 30.201 30.300 0.072 0.000 0.874 278 R HN 0.444 nan 8.270 nan 0.000 0.451 279 Q N -0.009 119.853 119.800 0.103 0.000 2.172 279 Q HA -0.134 4.206 4.340 0.001 0.000 0.200 279 Q C 1.103 177.158 176.000 0.092 0.000 0.964 279 Q CA 1.354 57.209 55.803 0.086 0.000 0.855 279 Q CB 0.087 28.872 28.738 0.079 0.000 0.918 279 Q HN 0.310 nan 8.270 nan 0.000 0.444 280 N N 0.195 118.973 118.700 0.131 0.000 2.289 280 N HA -0.103 4.637 4.740 0.001 0.000 0.184 280 N C 1.503 177.011 175.510 -0.003 0.000 1.016 280 N CA 1.089 54.215 53.050 0.127 0.000 0.872 280 N CB -0.077 38.590 38.487 0.301 0.000 0.973 280 N HN 0.121 nan 8.380 nan 0.000 0.433 281 V N 1.110 120.979 119.914 -0.076 0.000 3.383 281 V HA -0.112 4.008 4.120 0.001 0.000 0.272 281 V C 1.754 177.874 176.094 0.043 0.000 1.181 281 V CA 0.966 63.193 62.300 -0.122 0.000 1.171 281 V CB -0.761 30.971 31.823 -0.151 0.000 0.800 281 V HN 0.297 nan 8.190 nan 0.000 0.515 282 Q N -0.219 119.605 119.800 0.039 0.000 2.451 282 Q HA -0.035 4.305 4.340 0.001 0.000 0.206 282 Q C 2.179 178.230 176.000 0.085 0.000 0.947 282 Q CA 0.702 56.573 55.803 0.115 0.000 0.937 282 Q CB 0.211 29.039 28.738 0.149 0.000 1.025 282 Q HN 0.769 nan 8.270 nan 0.000 0.511 283 V N -2.030 117.776 119.914 -0.180 0.000 2.546 283 V HA -0.247 3.873 4.120 0.001 0.000 0.254 283 V C 1.508 177.255 176.094 -0.578 0.000 1.076 283 V CA 1.550 63.576 62.300 -0.457 0.000 1.087 283 V CB -0.906 30.516 31.823 -0.668 0.000 0.674 283 V HN 0.212 nan 8.190 nan 0.000 0.470 284 F N 0.586 120.486 119.950 -0.083 0.000 2.661 284 F HA 0.171 4.698 4.527 0.000 0.000 0.298 284 F C 2.301 178.085 175.800 -0.026 0.000 1.137 284 F CA 0.562 58.520 58.000 -0.070 0.000 1.454 284 F CB -0.486 38.500 39.000 -0.023 0.000 1.103 284 F HN 0.159 nan 8.300 nan 0.000 0.577 285 E N 0.191 120.496 120.200 0.177 0.000 2.371 285 E HA 0.012 4.362 4.350 0.001 0.000 0.194 285 E C 0.263 177.037 176.600 0.291 0.000 1.012 285 E CA 0.444 56.986 56.400 0.235 0.000 0.860 285 E CB -0.230 29.629 29.700 0.265 0.000 0.811 285 E HN 0.452 nan 8.360 nan 0.000 0.502 286 F N -1.568 118.394 119.950 0.021 0.000 2.726 286 F HA 0.677 5.205 4.527 0.002 0.000 0.324 286 F C -0.595 175.190 175.800 -0.026 0.000 1.140 286 F CA -1.275 56.729 58.000 0.006 0.000 0.964 286 F CB 1.193 40.185 39.000 -0.014 0.000 1.399 286 F HN -0.398 nan 8.300 nan 0.000 0.491 287 Q N 0.706 120.526 119.800 0.034 0.000 2.495 287 Q HA 0.681 5.021 4.340 0.001 0.000 0.287 287 Q C -1.804 174.209 176.000 0.021 0.000 1.078 287 Q CA -1.006 54.748 55.803 -0.082 0.000 0.793 287 Q CB 3.462 32.203 28.738 0.005 0.000 1.459 287 Q HN 0.666 nan 8.270 nan 0.000 0.422 288 L N 1.010 122.228 121.223 -0.009 0.000 2.329 288 L HA 0.590 4.931 4.340 0.001 0.000 0.279 288 L C 0.057 176.995 176.870 0.113 0.000 1.014 288 L CA -0.859 54.028 54.840 0.079 0.000 0.814 288 L CB 1.840 43.938 42.059 0.064 0.000 1.257 288 L HN 0.711 nan 8.230 nan 0.000 0.424 289 T N -2.392 112.259 114.554 0.162 0.000 2.913 289 T HA 0.138 4.488 4.350 0.001 0.000 0.287 289 T C 1.302 176.061 174.700 0.098 0.000 1.008 289 T CA -0.153 62.017 62.100 0.117 0.000 1.067 289 T CB 1.572 70.511 68.868 0.118 0.000 0.996 289 T HN 0.741 nan 8.240 nan 0.000 0.513 290 S N 1.522 117.266 115.700 0.073 0.000 2.399 290 S HA -0.326 4.145 4.470 0.001 0.000 0.235 290 S C 1.546 176.188 174.600 0.070 0.000 1.063 290 S CA 1.908 60.146 58.200 0.064 0.000 1.070 290 S CB -0.928 62.300 63.200 0.048 0.000 0.904 290 S HN 0.832 nan 8.310 nan 0.000 0.456 291 E N 1.645 121.886 120.200 0.069 0.000 2.077 291 E HA -0.078 4.272 4.350 0.001 0.000 0.193 291 E C 2.243 178.890 176.600 0.078 0.000 0.989 291 E CA 1.724 58.162 56.400 0.064 0.000 0.800 291 E CB -0.325 29.408 29.700 0.056 0.000 0.746 291 E HN 0.833 nan 8.360 nan 0.000 0.452 292 E N -0.020 120.242 120.200 0.104 0.000 2.076 292 E HA -0.077 4.274 4.350 0.001 0.000 0.190 292 E C 2.066 178.743 176.600 0.129 0.000 0.979 292 E CA 0.587 57.060 56.400 0.122 0.000 0.807 292 E CB -0.164 29.643 29.700 0.178 0.000 0.761 292 E HN 0.186 nan 8.360 nan 0.000 0.454 293 M N 1.082 120.765 119.600 0.138 0.000 2.088 293 M HA -0.247 4.233 4.480 0.001 0.000 0.256 293 M C 1.984 178.389 176.300 0.174 0.000 1.071 293 M CA 1.620 57.022 55.300 0.169 0.000 1.097 293 M CB 0.069 32.734 32.600 0.108 0.000 1.315 293 M HN -0.079 nan 8.290 nan 0.000 0.406 294 K N -0.377 120.090 120.400 0.113 0.000 2.155 294 K HA -0.036 4.284 4.320 0.001 0.000 0.203 294 K C 1.972 178.614 176.600 0.069 0.000 1.052 294 K CA 1.269 57.610 56.287 0.089 0.000 0.948 294 K CB -0.429 32.108 32.500 0.062 0.000 0.728 294 K HN 0.413 nan 8.250 nan 0.000 0.448 295 A N 1.906 124.764 122.820 0.062 0.000 1.883 295 A HA -0.160 4.160 4.320 0.001 0.000 0.217 295 A C 2.179 179.765 177.584 0.004 0.000 1.186 295 A CA 1.438 53.498 52.037 0.038 0.000 0.624 295 A CB -0.649 18.379 19.000 0.047 0.000 0.822 295 A HN 0.216 nan 8.150 nan 0.000 0.444 296 I N -0.396 120.155 120.570 -0.032 0.000 2.546 296 I HA -0.169 4.002 4.170 0.001 0.000 0.255 296 I C 1.553 177.539 176.117 -0.219 0.000 1.163 296 I CA 1.014 62.178 61.300 -0.227 0.000 1.457 296 I CB -0.475 37.201 38.000 -0.540 0.000 1.092 296 I HN 0.206 nan 8.210 nan 0.000 0.434 297 D N 1.360 121.764 120.400 0.007 0.000 2.144 297 D HA -0.116 4.525 4.640 0.001 0.000 0.199 297 D C 2.264 178.583 176.300 0.032 0.000 0.984 297 D CA 1.489 55.545 54.000 0.094 0.000 0.834 297 D CB -0.335 40.543 40.800 0.130 0.000 0.955 297 D HN 0.382 nan 8.370 nan 0.000 0.465 298 G N 0.467 109.276 108.800 0.016 0.000 2.470 298 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 298 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 298 G C 1.607 176.508 174.900 0.002 0.000 1.121 298 G CA 0.040 45.145 45.100 0.009 0.000 0.766 298 G HN 0.279 nan 8.290 nan 0.000 0.553 299 L N 0.148 121.378 121.223 0.010 0.000 2.551 299 L HA 0.046 4.387 4.340 0.001 0.000 0.228 299 L C 1.310 178.201 176.870 0.036 0.000 1.153 299 L CA -0.347 54.523 54.840 0.050 0.000 0.851 299 L CB -0.544 41.614 42.059 0.164 0.000 0.959 299 L HN 0.260 nan 8.230 nan 0.000 0.451 300 N N 1.131 119.848 118.700 0.028 0.000 2.293 300 N HA -0.007 4.733 4.740 0.001 0.000 0.253 300 N C -0.165 175.326 175.510 -0.032 0.000 1.248 300 N CA 0.476 53.539 53.050 0.022 0.000 0.845 300 N CB 0.452 38.934 38.487 -0.008 0.000 1.073 300 N HN 0.245 nan 8.380 nan 0.000 0.464 301 R N 1.620 122.119 120.500 -0.002 0.000 2.844 301 R HA 0.161 4.501 4.340 0.001 0.000 0.264 301 R C -0.910 175.449 176.300 0.097 0.000 1.077 301 R CA -0.827 55.255 56.100 -0.029 0.000 0.953 301 R CB 0.377 30.578 30.300 -0.164 0.000 1.272 301 R HN 0.442 nan 8.270 nan 0.000 0.447 302 N N -0.024 118.738 118.700 0.103 0.000 2.546 302 N HA 0.171 4.911 4.740 0.001 0.000 0.286 302 N C -1.224 174.389 175.510 0.171 0.000 1.259 302 N CA -0.066 53.129 53.050 0.241 0.000 0.939 302 N CB 0.714 39.288 38.487 0.144 0.000 1.243 302 N HN 0.226 nan 8.380 nan 0.000 0.511 303 V N 1.602 121.590 119.914 0.123 0.000 2.276 303 V HA 0.194 4.314 4.120 0.001 0.000 0.249 303 V C 0.617 176.417 176.094 -0.489 0.000 1.160 303 V CA -0.469 61.748 62.300 -0.139 0.000 1.042 303 V CB -0.363 31.388 31.823 -0.120 0.000 1.224 303 V HN 0.281 nan 8.190 nan 0.000 0.496 304 R N 2.882 122.998 120.500 -0.641 0.000 2.216 304 R HA 0.231 4.571 4.340 0.001 0.000 0.332 304 R C 0.270 176.319 176.300 -0.419 0.000 1.056 304 R CA -0.323 55.243 56.100 -0.890 0.000 0.901 304 R CB 0.492 30.280 30.300 -0.853 0.000 1.039 304 R HN 0.552 nan 8.270 nan 0.000 0.456 305 Y N 3.624 123.853 120.300 -0.119 0.000 2.153 305 Y HA -0.070 4.480 4.550 0.001 0.000 0.289 305 Y C 0.835 176.757 175.900 0.037 0.000 1.127 305 Y CA 0.942 59.030 58.100 -0.019 0.000 1.131 305 Y CB 0.135 38.597 38.460 0.003 0.000 0.995 305 Y HN 0.412 nan 8.280 nan 0.000 0.505 306 L N 1.244 122.611 121.223 0.241 0.000 2.264 306 L HA 0.200 4.541 4.340 0.001 0.000 0.287 306 L C 1.001 178.062 176.870 0.318 0.000 1.039 306 L CA -0.101 54.923 54.840 0.307 0.000 0.829 306 L CB 0.987 43.281 42.059 0.391 0.000 1.211 306 L HN 0.178 nan 8.230 nan 0.000 0.427 307 T N -0.275 114.515 114.554 0.393 0.000 3.040 307 T HA 0.159 4.510 4.350 0.001 0.000 0.250 307 T C 0.999 176.176 174.700 0.796 0.000 1.058 307 T CA -0.276 62.172 62.100 0.580 0.000 0.988 307 T CB -0.080 69.037 68.868 0.415 0.000 0.993 307 T HN 0.436 nan 8.240 nan 0.000 0.519 308 L N 2.463 124.070 121.223 0.639 0.000 4.061 308 L HA -0.229 4.111 4.340 0.001 0.000 0.466 308 L C 0.523 177.768 176.870 0.624 0.000 1.140 308 L CA 0.637 55.860 54.840 0.638 0.000 0.764 308 L CB -1.999 40.375 42.059 0.524 0.000 1.688 308 L HN 0.480 nan 8.230 nan 0.000 0.855 309 D N 0.165 120.805 120.400 0.399 0.000 2.392 309 D HA -0.132 4.508 4.640 0.001 0.000 0.228 309 D C 1.737 178.043 176.300 0.009 0.000 1.003 309 D CA 1.058 55.138 54.000 0.134 0.000 0.917 309 D CB -0.189 40.654 40.800 0.072 0.000 0.890 309 D HN 0.807 nan 8.370 nan 0.000 0.532 310 I N -3.663 116.892 120.570 -0.025 0.000 3.083 310 I HA 0.002 4.172 4.170 0.001 0.000 0.273 310 I C 0.621 176.608 176.117 -0.217 0.000 1.297 310 I CA 0.654 61.822 61.300 -0.220 0.000 1.452 310 I CB -0.578 37.176 38.000 -0.410 0.000 1.078 310 I HN -0.197 nan 8.210 nan 0.000 0.484 311 F N 1.020 121.148 119.950 0.297 0.000 2.668 311 F HA 0.531 5.058 4.527 0.001 0.000 0.301 311 F C 2.326 178.172 175.800 0.077 0.000 1.106 311 F CA 0.078 58.359 58.000 0.468 0.000 1.289 311 F CB 0.163 39.539 39.000 0.627 0.000 1.006 311 F HN 0.005 nan 8.300 nan 0.000 0.535 312 A N 0.732 123.462 122.820 -0.150 0.000 1.986 312 A HA -0.092 4.229 4.320 0.001 0.000 0.220 312 A C 2.480 179.847 177.584 -0.362 0.000 1.171 312 A CA 1.893 53.542 52.037 -0.646 0.000 0.640 312 A CB -1.252 17.456 19.000 -0.486 0.000 0.811 312 A HN 0.463 nan 8.150 nan 0.000 0.451 313 G N 0.434 109.074 108.800 -0.265 0.000 2.806 313 G HA2 -0.019 3.942 3.960 0.001 0.000 0.214 313 G HA3 -0.019 3.942 3.960 0.001 0.000 0.214 313 G C -0.920 173.792 174.900 -0.314 0.000 1.331 313 G CA 0.844 45.755 45.100 -0.315 0.000 0.807 313 G HN 0.500 nan 8.290 nan 0.000 0.644 314 P HA 0.013 nan 4.420 nan 0.000 0.272 314 P C -1.757 175.447 177.300 -0.160 0.000 1.210 314 P CA -0.111 62.798 63.100 -0.318 0.000 0.789 314 P CB 0.258 31.726 31.700 -0.387 0.000 0.849 315 P HA -0.041 nan 4.420 nan 0.000 0.242 315 P C 0.247 177.469 177.300 -0.131 0.000 1.197 315 P CA 1.012 64.050 63.100 -0.103 0.000 0.765 315 P CB 0.207 31.850 31.700 -0.096 0.000 0.936 316 N N -1.146 117.454 118.700 -0.166 0.000 2.230 316 N HA 0.014 4.755 4.740 0.001 0.000 0.202 316 N C -0.033 175.297 175.510 -0.300 0.000 1.119 316 N CA -0.412 52.481 53.050 -0.262 0.000 0.851 316 N CB -0.656 37.643 38.487 -0.313 0.000 0.990 316 N HN 0.137 nan 8.380 nan 0.000 0.497 317 Y N 3.992 124.124 120.300 -0.282 0.000 2.677 317 Y HA 0.073 4.624 4.550 0.001 0.000 0.335 317 Y C -1.135 174.570 175.900 -0.326 0.000 1.162 317 Y CA -1.846 56.089 58.100 -0.276 0.000 1.483 317 Y CB 0.777 39.168 38.460 -0.115 0.000 1.209 317 Y HN 0.123 nan 8.280 nan 0.000 0.528 318 P HA -0.158 nan 4.420 nan 0.000 0.219 318 P C 0.069 177.106 177.300 -0.438 0.000 1.150 318 P CA 1.236 63.878 63.100 -0.764 0.000 0.814 318 P CB 0.050 31.235 31.700 -0.857 0.000 0.787 319 F N 1.494 121.004 119.950 -0.733 0.000 2.871 319 F HA 0.246 4.774 4.527 0.001 0.000 0.317 319 F C 0.769 176.538 175.800 -0.053 0.000 1.193 319 F CA -0.991 56.820 58.000 -0.315 0.000 1.311 319 F CB -1.209 37.684 39.000 -0.178 0.000 1.380 319 F HN -0.006 nan 8.300 nan 0.000 0.557 320 S N -2.800 112.982 115.700 0.136 0.000 2.949 320 S HA 0.321 4.791 4.470 0.001 0.000 0.246 320 S C -0.107 174.550 174.600 0.094 0.000 0.899 320 S CA -0.551 57.751 58.200 0.170 0.000 1.091 320 S CB 0.186 63.524 63.200 0.229 0.000 1.199 320 S HN 0.154 nan 8.310 nan 0.000 0.507 321 D N 1.641 122.085 120.400 0.073 0.000 3.106 321 D HA 0.261 4.902 4.640 0.001 0.000 0.216 321 D C 0.343 176.652 176.300 0.016 0.000 1.540 321 D CA 0.174 54.193 54.000 0.032 0.000 1.389 321 D CB -0.467 40.338 40.800 0.008 0.000 1.080 321 D HN 0.193 nan 8.370 nan 0.000 0.270 322 E N 0.000 120.205 120.200 0.008 0.000 2.725 322 E HA 0.000 4.350 4.350 0.001 0.000 0.291 322 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 322 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440