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 2iq7_1_G DATA FIRST_RESID 24 DATA SEQUENCE AScTFTDAAA AIKGKAScTS IILNGIVVPA GTTLDMTGLK SGTTVTFQGK DATA SEQUENCE TTFGYKEWEG PLISFSGTNI NINGASGHSI DCQGSRWWDS KGSNGGKTKP DATA SEQUENCE KFFYAHSLKS SNIKGLNVLN TPVQAFSINS ATTLGVYDVI IDNSAGDSAG DATA SEQUENCE GHNTDAFDVG SSTGVYISGA NVKNQDDcLA INSGTNITFT GGTcSGGHGL DATA SEQUENCE SIGSVGGRSD NTVKTVTISN SKIVNSDNGV RIKTVSGATG SVSGVTYSGI DATA SEQUENCE TLSNIAKYGI VIEQDYENGS PTGTPTNGVP ITGLTLSKIT GSVASSGTNV DATA SEQUENCE YILcASGAcS NWKWSGVSVT GGKKSTKcSN IPSGSGAAc 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.581 177.584 -0.004 0.000 1.274 24 A CA 0.000 52.038 52.037 0.001 0.000 0.836 24 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 25 S N -0.122 115.564 115.700 -0.024 0.000 2.475 25 S HA 0.583 5.054 4.470 0.001 0.000 0.281 25 S C -0.368 174.176 174.600 -0.093 0.000 1.198 25 S CA -0.245 57.930 58.200 -0.041 0.000 1.063 25 S CB -0.513 62.664 63.200 -0.038 0.000 0.972 25 S HN 1.183 nan 8.310 nan 0.000 0.486 26 c N 4.017 122.536 118.600 -0.134 0.000 2.482 26 c HA 0.680 5.250 4.570 0.001 0.000 0.317 26 c C 0.062 173.872 174.090 -0.467 0.000 1.197 26 c CA -0.886 55.236 56.329 -0.344 0.000 1.432 26 c CB 0.951 43.233 42.510 -0.380 0.000 2.062 26 c HN 0.816 nan 8.230 nan 0.000 0.471 27 T N 2.870 117.085 114.554 -0.566 0.000 2.797 27 T HA 0.678 5.029 4.350 0.001 0.000 0.279 27 T C -0.888 173.456 174.700 -0.593 0.000 0.991 27 T CA -0.051 61.797 62.100 -0.420 0.000 0.979 27 T CB 0.449 69.199 68.868 -0.196 0.000 0.943 27 T HN 0.405 nan 8.240 nan 0.000 0.444 28 F N 1.372 121.304 119.950 -0.030 0.000 2.520 28 F HA 0.433 4.961 4.527 0.001 0.000 0.322 28 F C 1.435 177.219 175.800 -0.027 0.000 1.103 28 F CA -1.088 56.894 58.000 -0.031 0.000 0.926 28 F CB 1.983 40.957 39.000 -0.043 0.000 1.154 28 F HN 0.583 nan 8.300 nan 0.000 0.453 29 T N -3.001 111.649 114.554 0.160 0.000 3.085 29 T HA 0.229 4.580 4.350 0.001 0.000 0.264 29 T C -0.516 174.228 174.700 0.072 0.000 1.019 29 T CA -0.191 61.962 62.100 0.088 0.000 0.910 29 T CB -0.237 68.662 68.868 0.051 0.000 1.059 29 T HN 0.472 nan 8.240 nan 0.000 0.542 30 D N -0.199 120.259 120.400 0.097 0.000 2.896 30 D HA 0.700 5.340 4.640 0.001 0.000 0.241 30 D C 1.017 177.304 176.300 -0.022 0.000 1.188 30 D CA -0.363 53.658 54.000 0.036 0.000 0.879 30 D CB 1.759 42.585 40.800 0.043 0.000 1.553 30 D HN -0.018 nan 8.370 nan 0.000 0.515 31 A N 3.321 126.108 122.820 -0.055 0.000 1.858 31 A HA 0.075 4.395 4.320 0.001 0.000 0.216 31 A C 2.135 179.626 177.584 -0.154 0.000 1.190 31 A CA 1.937 53.911 52.037 -0.104 0.000 0.617 31 A CB -1.059 17.899 19.000 -0.070 0.000 0.827 31 A HN 0.690 nan 8.150 nan 0.000 0.443 32 A N -0.104 122.649 122.820 -0.111 0.000 1.908 32 A HA 0.091 4.412 4.320 0.001 0.000 0.218 32 A C 2.525 180.016 177.584 -0.154 0.000 1.181 32 A CA 2.389 54.357 52.037 -0.115 0.000 0.627 32 A CB -1.110 17.847 19.000 -0.072 0.000 0.818 32 A HN 1.123 nan 8.150 nan 0.000 0.445 33 A N -0.172 122.568 122.820 -0.133 0.000 1.883 33 A HA 0.114 4.435 4.320 0.001 0.000 0.217 33 A C 2.543 179.792 177.584 -0.558 0.000 1.186 33 A CA 2.348 54.308 52.037 -0.128 0.000 0.624 33 A CB -1.122 17.942 19.000 0.106 0.000 0.822 33 A HN 1.123 nan 8.150 nan 0.000 0.444 34 A N -0.089 122.194 122.820 -0.895 0.000 1.877 34 A HA -0.109 4.212 4.320 0.001 0.000 0.216 34 A C 2.133 179.258 177.584 -0.765 0.000 1.186 34 A CA 1.619 52.768 52.037 -1.480 0.000 0.620 34 A CB -0.666 17.830 19.000 -0.840 0.000 0.822 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 I N -0.543 119.766 120.570 -0.435 0.000 2.226 35 I HA -0.262 3.909 4.170 0.001 0.000 0.245 35 I C 2.559 178.545 176.117 -0.218 0.000 1.100 35 I CA 1.895 63.029 61.300 -0.277 0.000 1.374 35 I CB -0.204 37.679 38.000 -0.195 0.000 1.057 35 I HN 0.380 nan 8.210 nan 0.000 0.413 36 K N 1.008 121.284 120.400 -0.207 0.000 2.103 36 K HA -0.094 4.226 4.320 0.001 0.000 0.204 36 K C 1.951 178.495 176.600 -0.095 0.000 1.052 36 K CA 1.478 57.692 56.287 -0.122 0.000 0.945 36 K CB -0.152 32.297 32.500 -0.086 0.000 0.722 36 K HN 0.371 nan 8.250 nan 0.000 0.443 37 G N 1.485 110.200 108.800 -0.143 0.000 2.838 37 G HA2 -0.118 3.843 3.960 0.001 0.000 0.210 37 G HA3 -0.118 3.843 3.960 0.001 0.000 0.210 37 G C 1.172 176.101 174.900 0.049 0.000 1.153 37 G CA 0.163 45.277 45.100 0.024 0.000 0.778 37 G HN 0.421 nan 8.290 nan 0.000 0.539 38 K N 0.801 121.144 120.400 -0.095 0.000 2.089 38 K HA -0.030 4.291 4.320 0.001 0.000 0.210 38 K C 2.357 178.976 176.600 0.031 0.000 1.048 38 K CA 1.631 57.899 56.287 -0.032 0.000 0.926 38 K CB -0.509 31.923 32.500 -0.112 0.000 0.714 38 K HN 0.097 nan 8.250 nan 0.000 0.448 39 A N 0.898 123.725 122.820 0.011 0.000 2.119 39 A HA 0.008 4.329 4.320 0.001 0.000 0.217 39 A C 1.766 179.373 177.584 0.038 0.000 1.153 39 A CA 1.264 53.314 52.037 0.022 0.000 0.692 39 A CB -0.272 18.733 19.000 0.007 0.000 0.799 39 A HN 0.374 nan 8.150 nan 0.000 0.458 40 S N -1.226 114.507 115.700 0.056 0.000 2.575 40 S HA 0.139 4.609 4.470 0.001 0.000 0.215 40 S C 0.102 174.741 174.600 0.065 0.000 0.966 40 S CA -0.071 58.164 58.200 0.058 0.000 0.911 40 S CB -0.449 62.790 63.200 0.064 0.000 0.780 40 S HN 0.619 nan 8.310 nan 0.000 0.514 41 c N 0.980 119.629 118.600 0.081 0.000 2.563 41 c HA 0.571 5.142 4.570 0.001 0.000 0.314 41 c C 1.652 175.782 174.090 0.067 0.000 1.199 41 c CA -0.834 55.543 56.329 0.080 0.000 1.564 41 c CB 1.306 43.896 42.510 0.133 0.000 2.173 41 c HN 0.509 nan 8.230 nan 0.000 0.485 42 T N -2.378 112.206 114.554 0.050 0.000 3.001 42 T HA 0.193 4.544 4.350 0.001 0.000 0.251 42 T C 0.381 175.109 174.700 0.048 0.000 1.040 42 T CA 0.366 62.494 62.100 0.046 0.000 0.985 42 T CB 0.018 68.906 68.868 0.032 0.000 1.011 42 T HN 0.884 nan 8.240 nan 0.000 0.509 43 S N 0.594 116.320 115.700 0.044 0.000 2.619 43 S HA 0.720 5.190 4.470 0.001 0.000 0.280 43 S C -1.197 173.431 174.600 0.047 0.000 1.150 43 S CA -0.935 57.290 58.200 0.042 0.000 0.978 43 S CB 1.269 64.481 63.200 0.021 0.000 1.041 43 S HN 0.346 nan 8.310 nan 0.000 0.485 44 I N 3.739 124.351 120.570 0.071 0.000 2.436 44 I HA 0.466 4.637 4.170 0.001 0.000 0.289 44 I C -0.829 175.322 176.117 0.057 0.000 1.010 44 I CA -0.855 60.509 61.300 0.107 0.000 1.098 44 I CB 1.837 39.947 38.000 0.184 0.000 1.266 44 I HN 0.634 nan 8.210 nan 0.000 0.434 45 I N 6.958 127.543 120.570 0.026 0.000 2.336 45 I HA 0.318 4.489 4.170 0.001 0.000 0.292 45 I C -0.466 175.675 176.117 0.041 0.000 0.991 45 I CA -0.503 60.799 61.300 0.003 0.000 1.227 45 I CB 1.225 39.214 38.000 -0.019 0.000 1.366 45 I HN 0.317 nan 8.210 nan 0.000 0.466 46 L N 6.919 128.120 121.223 -0.038 0.000 2.287 46 L HA 0.348 4.689 4.340 0.001 0.000 0.280 46 L C 0.145 177.031 176.870 0.027 0.000 1.055 46 L CA -0.100 54.715 54.840 -0.041 0.000 0.863 46 L CB 0.103 41.982 42.059 -0.301 0.000 1.245 46 L HN 0.624 nan 8.230 nan 0.000 0.432 47 N N 2.999 121.738 118.700 0.065 0.000 2.527 47 N HA 0.197 4.937 4.740 0.001 0.000 0.236 47 N C 0.859 176.415 175.510 0.077 0.000 0.999 47 N CA 0.152 53.247 53.050 0.075 0.000 0.935 47 N CB 1.015 39.532 38.487 0.049 0.000 1.132 47 N HN 0.820 nan 8.380 nan 0.000 0.511 48 G N 3.845 112.704 108.800 0.099 0.000 2.305 48 G HA2 -0.269 3.691 3.960 0.001 0.000 0.287 48 G HA3 -0.269 3.691 3.960 0.001 0.000 0.287 48 G C 0.201 175.125 174.900 0.040 0.000 1.036 48 G CA -0.065 45.079 45.100 0.074 0.000 0.887 48 G HN 0.652 nan 8.290 nan 0.000 0.505 49 I N 0.030 120.621 120.570 0.036 0.000 2.556 49 I HA 0.143 4.313 4.170 0.001 0.000 0.284 49 I C 0.924 176.996 176.117 -0.075 0.000 1.114 49 I CA -0.255 61.040 61.300 -0.008 0.000 1.418 49 I CB 1.133 39.128 38.000 -0.009 0.000 1.394 49 I HN -0.086 nan 8.210 nan 0.000 0.552 50 V N 8.018 127.894 119.914 -0.064 0.000 2.353 50 V HA 0.111 4.232 4.120 0.001 0.000 0.264 50 V C 0.264 176.306 176.094 -0.086 0.000 1.049 50 V CA -0.601 61.647 62.300 -0.088 0.000 0.896 50 V CB 0.950 32.753 31.823 -0.034 0.000 1.025 50 V HN 0.375 nan 8.190 nan 0.000 0.475 51 V N 8.584 128.404 119.914 -0.157 0.000 2.439 51 V HA 0.181 4.301 4.120 0.001 0.000 0.271 51 V C -1.937 174.192 176.094 0.058 0.000 1.040 51 V CA -1.546 60.728 62.300 -0.043 0.000 1.002 51 V CB 0.828 32.653 31.823 0.002 0.000 1.000 51 V HN 0.709 nan 8.190 nan 0.000 0.477 52 P HA 0.071 nan 4.420 nan 0.000 0.265 52 P C -0.044 177.259 177.300 0.005 0.000 1.187 52 P CA 0.114 63.216 63.100 0.003 0.000 0.766 52 P CB 0.419 32.094 31.700 -0.042 0.000 0.820 53 A N 3.462 126.281 122.820 -0.001 0.000 2.566 53 A HA 0.355 4.676 4.320 0.001 0.000 0.245 53 A C 1.622 179.038 177.584 -0.280 0.000 1.056 53 A CA 0.839 52.854 52.037 -0.036 0.000 0.757 53 A CB -1.468 17.519 19.000 -0.022 0.000 0.979 53 A HN 0.914 nan 8.150 nan 0.000 0.508 54 G N 1.757 110.217 108.800 -0.567 0.000 2.184 54 G HA2 -0.147 3.814 3.960 0.001 0.000 0.264 54 G HA3 -0.147 3.814 3.960 0.001 0.000 0.264 54 G C 0.516 174.394 174.900 -1.703 0.000 0.975 54 G CA 1.322 45.501 45.100 -1.536 0.000 0.642 54 G HN 2.362 nan 8.290 nan 0.000 0.536 55 T N -2.072 112.030 114.554 -0.753 0.000 2.932 55 T HA 0.696 5.047 4.350 0.001 0.000 0.289 55 T C -0.096 174.666 174.700 0.104 0.000 1.039 55 T CA 0.247 62.129 62.100 -0.364 0.000 1.024 55 T CB 2.353 71.112 68.868 -0.182 0.000 1.090 55 T HN 0.305 nan 8.240 nan 0.000 0.496 56 T N 3.021 117.674 114.554 0.164 0.000 2.806 56 T HA 0.360 4.710 4.350 0.001 0.000 0.290 56 T C 0.047 174.771 174.700 0.039 0.000 0.966 56 T CA -0.582 61.613 62.100 0.160 0.000 1.060 56 T CB 0.701 69.604 68.868 0.058 0.000 0.927 56 T HN 0.616 nan 8.240 nan 0.000 0.485 57 L N 4.388 125.644 121.223 0.056 0.000 2.505 57 L HA 0.200 4.541 4.340 0.001 0.000 0.279 57 L C 0.081 176.837 176.870 -0.191 0.000 1.211 57 L CA -0.186 54.633 54.840 -0.035 0.000 1.059 57 L CB -0.717 41.382 42.059 0.068 0.000 1.340 57 L HN 0.482 nan 8.230 nan 0.000 0.447 58 D N 5.057 125.339 120.400 -0.197 0.000 2.422 58 D HA 0.102 4.743 4.640 0.001 0.000 0.227 58 D C 0.221 176.332 176.300 -0.314 0.000 1.190 58 D CA -0.082 53.777 54.000 -0.236 0.000 0.905 58 D CB 0.577 41.287 40.800 -0.150 0.000 1.034 58 D HN 0.395 nan 8.370 nan 0.000 0.507 59 M N 2.805 122.105 119.600 -0.501 0.000 2.756 59 M HA 0.067 4.547 4.480 0.001 0.000 0.320 59 M C 0.366 176.448 176.300 -0.364 0.000 1.245 59 M CA -0.201 54.755 55.300 -0.574 0.000 0.972 59 M CB -0.529 31.345 32.600 -1.211 0.000 1.327 59 M HN 0.256 nan 8.290 nan 0.000 0.505 60 T N -2.373 112.050 114.554 -0.218 0.000 2.868 60 T HA 0.516 4.867 4.350 0.001 0.000 0.292 60 T C 1.193 175.870 174.700 -0.037 0.000 1.028 60 T CA 0.388 62.441 62.100 -0.079 0.000 1.059 60 T CB 1.339 70.178 68.868 -0.048 0.000 0.991 60 T HN 0.686 nan 8.240 nan 0.000 0.531 61 G N 1.369 110.177 108.800 0.014 0.000 2.246 61 G HA2 -0.194 3.766 3.960 0.001 0.000 0.273 61 G HA3 -0.194 3.766 3.960 0.001 0.000 0.273 61 G C -0.049 174.865 174.900 0.023 0.000 1.055 61 G CA 0.096 45.208 45.100 0.020 0.000 0.851 61 G HN 0.905 nan 8.290 nan 0.000 0.500 62 L N -0.431 120.820 121.223 0.047 0.000 2.452 62 L HA 0.262 4.603 4.340 0.001 0.000 0.267 62 L C 1.408 178.313 176.870 0.058 0.000 1.188 62 L CA -0.294 54.581 54.840 0.060 0.000 0.821 62 L CB 0.443 42.569 42.059 0.111 0.000 1.102 62 L HN 0.110 nan 8.230 nan 0.000 0.470 63 K N 1.371 121.803 120.400 0.052 0.000 2.448 63 K HA 0.019 4.340 4.320 0.001 0.000 0.278 63 K C 0.251 176.883 176.600 0.054 0.000 1.009 63 K CA -0.100 56.215 56.287 0.046 0.000 0.995 63 K CB 0.644 33.169 32.500 0.042 0.000 0.917 63 K HN 0.538 nan 8.250 nan 0.000 0.481 64 S N 1.281 117.009 115.700 0.046 0.000 2.593 64 S HA 0.089 4.560 4.470 0.001 0.000 0.300 64 S C 1.177 175.804 174.600 0.044 0.000 1.267 64 S CA 1.172 59.400 58.200 0.046 0.000 1.065 64 S CB -0.289 62.932 63.200 0.036 0.000 0.807 64 S HN 0.853 nan 8.310 nan 0.000 0.499 65 G N 3.395 112.224 108.800 0.049 0.000 2.176 65 G HA2 -0.231 3.730 3.960 0.001 0.000 0.253 65 G HA3 -0.231 3.730 3.960 0.001 0.000 0.253 65 G C 0.217 175.147 174.900 0.049 0.000 0.979 65 G CA 0.232 45.358 45.100 0.042 0.000 0.641 65 G HN 0.910 nan 8.290 nan 0.000 0.530 66 T N 1.912 116.505 114.554 0.065 0.000 2.916 66 T HA 0.464 4.814 4.350 0.001 0.000 0.303 66 T C 0.523 175.272 174.700 0.081 0.000 1.025 66 T CA 1.035 63.181 62.100 0.076 0.000 1.142 66 T CB 1.141 70.067 68.868 0.097 0.000 0.947 66 T HN 0.219 nan 8.240 nan 0.000 0.544 67 T N 3.517 118.113 114.554 0.070 0.000 2.794 67 T HA 0.511 4.861 4.350 0.001 0.000 0.280 67 T C -0.282 174.469 174.700 0.085 0.000 0.987 67 T CA -0.520 61.619 62.100 0.066 0.000 0.993 67 T CB 0.900 69.793 68.868 0.041 0.000 0.939 67 T HN 0.315 nan 8.240 nan 0.000 0.449 68 V N 3.748 123.722 119.914 0.100 0.000 2.540 68 V HA 0.561 4.681 4.120 0.001 0.000 0.302 68 V C 0.021 176.155 176.094 0.067 0.000 1.035 68 V CA -0.698 61.670 62.300 0.115 0.000 0.873 68 V CB 2.098 34.087 31.823 0.276 0.000 0.992 68 V HN 0.946 nan 8.190 nan 0.000 0.428 69 T N 5.128 119.687 114.554 0.007 0.000 2.841 69 T HA 0.590 4.941 4.350 0.001 0.000 0.285 69 T C -0.674 173.999 174.700 -0.044 0.000 0.991 69 T CA -0.194 61.919 62.100 0.021 0.000 0.966 69 T CB 0.760 69.640 68.868 0.021 0.000 0.962 69 T HN 0.267 nan 8.240 nan 0.000 0.438 70 F N 2.775 122.740 119.950 0.026 0.000 2.420 70 F HA 0.445 4.972 4.527 0.001 0.000 0.352 70 F C 0.802 176.626 175.800 0.039 0.000 1.108 70 F CA -0.399 57.643 58.000 0.070 0.000 1.162 70 F CB 1.045 40.123 39.000 0.130 0.000 1.118 70 F HN 0.374 nan 8.300 nan 0.000 0.510 71 Q N 2.254 122.200 119.800 0.244 0.000 2.394 71 Q HA 0.595 4.935 4.340 0.001 0.000 0.273 71 Q C 0.281 176.417 176.000 0.227 0.000 1.089 71 Q CA -0.245 55.680 55.803 0.204 0.000 0.812 71 Q CB 2.199 31.004 28.738 0.112 0.000 1.353 71 Q HN 0.906 nan 8.270 nan 0.000 0.438 72 G N 2.579 111.501 108.800 0.205 0.000 2.601 72 G HA2 -0.329 3.632 3.960 0.001 0.000 0.261 72 G HA3 -0.329 3.632 3.960 0.001 0.000 0.261 72 G C -0.831 174.177 174.900 0.179 0.000 1.289 72 G CA 0.150 45.345 45.100 0.158 0.000 0.920 72 G HN 0.635 nan 8.290 nan 0.000 0.571 73 K N 0.409 120.883 120.400 0.123 0.000 2.281 73 K HA 0.564 4.884 4.320 0.001 0.000 0.272 73 K C -0.155 176.503 176.600 0.097 0.000 1.048 73 K CA -0.093 56.257 56.287 0.105 0.000 0.898 73 K CB 0.546 33.085 32.500 0.064 0.000 1.128 73 K HN 0.515 nan 8.250 nan 0.000 0.460 74 T N 3.134 117.765 114.554 0.129 0.000 2.780 74 T HA 0.234 4.585 4.350 0.001 0.000 0.294 74 T C -0.097 174.532 174.700 -0.117 0.000 0.949 74 T CA -0.426 61.698 62.100 0.040 0.000 1.074 74 T CB 1.056 70.043 68.868 0.199 0.000 0.910 74 T HN 0.759 nan 8.240 nan 0.000 0.501 75 T N 0.118 114.488 114.554 -0.306 0.000 2.831 75 T HA 0.831 5.182 4.350 0.001 0.000 0.287 75 T C -1.190 173.138 174.700 -0.621 0.000 1.070 75 T CA -0.891 61.041 62.100 -0.280 0.000 1.010 75 T CB 1.196 70.051 68.868 -0.022 0.000 1.264 75 T HN 0.323 nan 8.240 nan 0.000 0.532 76 F N -0.398 119.653 119.950 0.170 0.000 2.574 76 F HA 0.632 5.159 4.527 0.001 0.000 0.313 76 F C 0.851 176.778 175.800 0.211 0.000 1.130 76 F CA -0.928 57.197 58.000 0.208 0.000 0.936 76 F CB 1.921 41.089 39.000 0.281 0.000 1.219 76 F HN 1.045 nan 8.300 nan 0.000 0.445 77 G N 0.983 109.966 108.800 0.305 0.000 2.554 77 G HA2 0.115 4.076 3.960 0.001 0.000 0.238 77 G HA3 0.115 4.076 3.960 0.001 0.000 0.238 77 G C -1.479 173.607 174.900 0.309 0.000 1.259 77 G CA -0.126 45.108 45.100 0.223 0.000 0.843 77 G HN 0.658 nan 8.290 nan 0.000 0.582 78 Y N 1.359 121.696 120.300 0.062 0.000 2.316 78 Y HA 0.548 5.099 4.550 0.001 0.000 0.331 78 Y C 0.371 176.303 175.900 0.055 0.000 1.083 78 Y CA -0.142 57.930 58.100 -0.047 0.000 1.206 78 Y CB 0.805 39.066 38.460 -0.330 0.000 1.195 78 Y HN 0.443 nan 8.280 nan 0.000 0.497 79 K N 4.666 124.794 120.400 -0.453 0.000 2.578 79 K HA 0.157 4.477 4.320 0.001 0.000 0.269 79 K C -1.554 175.050 176.600 0.007 0.000 0.941 79 K CA -0.682 55.411 56.287 -0.323 0.000 0.847 79 K CB 1.680 34.084 32.500 -0.160 0.000 1.397 79 K HN 0.765 nan 8.250 nan 0.000 0.422 80 E N 4.240 124.427 120.200 -0.023 0.000 2.003 80 E HA 0.123 4.474 4.350 0.001 0.000 0.279 80 E C -0.720 176.080 176.600 0.332 0.000 1.132 80 E CA -0.062 56.472 56.400 0.223 0.000 0.888 80 E CB 0.412 30.194 29.700 0.136 0.000 1.056 80 E HN 0.346 nan 8.360 nan 0.000 0.399 81 W N 2.019 123.328 121.300 0.015 0.000 2.959 81 W HA 0.260 4.920 4.660 0.000 0.000 0.358 81 W C -0.404 176.066 176.519 -0.082 0.000 1.228 81 W CA -0.873 56.453 57.345 -0.032 0.000 1.183 81 W CB 0.232 29.667 29.460 -0.041 0.000 1.467 81 W HN 0.237 nan 8.180 nan 0.000 0.578 82 E N 1.053 121.094 120.200 -0.266 0.000 2.478 82 E HA 0.336 4.686 4.350 0.001 0.000 0.194 82 E C 1.252 177.367 176.600 -0.808 0.000 1.045 82 E CA 0.935 57.085 56.400 -0.417 0.000 0.868 82 E CB 0.251 29.856 29.700 -0.158 0.000 0.885 82 E HN 0.761 nan 8.360 nan 0.000 0.505 83 G N 2.218 110.008 108.800 -1.684 0.000 2.632 83 G HA2 -0.214 3.747 3.960 0.001 0.000 0.224 83 G HA3 -0.214 3.747 3.960 0.001 0.000 0.224 83 G C -2.625 171.619 174.900 -1.093 0.000 1.341 83 G CA -0.575 43.399 45.100 -1.877 0.000 0.880 83 G HN 0.058 nan 8.290 nan 0.000 0.566 84 P HA 0.449 nan 4.420 nan 0.000 0.281 84 P C 1.273 178.171 177.300 -0.670 0.000 1.249 84 P CA -0.607 61.838 63.100 -1.092 0.000 0.810 84 P CB 0.866 31.594 31.700 -1.620 0.000 1.008 85 L N 0.905 121.778 121.223 -0.583 0.000 2.093 85 L HA 0.052 4.393 4.340 0.001 0.000 0.208 85 L C 1.120 177.912 176.870 -0.130 0.000 1.085 85 L CA 1.371 56.031 54.840 -0.300 0.000 0.755 85 L CB -0.350 41.305 42.059 -0.672 0.000 0.904 85 L HN 0.330 nan 8.230 nan 0.000 0.435 86 I N -1.588 118.738 120.570 -0.406 0.000 2.619 86 I HA 0.262 4.433 4.170 0.001 0.000 0.292 86 I C -0.605 175.114 176.117 -0.665 0.000 1.100 86 I CA -0.247 60.791 61.300 -0.437 0.000 1.043 86 I CB 2.362 40.090 38.000 -0.452 0.000 1.239 86 I HN -0.222 nan 8.210 nan 0.000 0.420 87 S N 4.886 120.243 115.700 -0.571 0.000 2.547 87 S HA 0.764 5.234 4.470 0.001 0.000 0.281 87 S C -1.472 172.833 174.600 -0.490 0.000 1.118 87 S CA -0.325 57.600 58.200 -0.458 0.000 0.947 87 S CB 0.965 63.990 63.200 -0.290 0.000 1.053 87 S HN 0.357 nan 8.310 nan 0.000 0.482 88 F N 2.315 122.133 119.950 -0.220 0.000 2.556 88 F HA 0.678 5.206 4.527 0.001 0.000 0.314 88 F C 0.317 176.146 175.800 0.049 0.000 1.106 88 F CA -0.246 57.728 58.000 -0.043 0.000 0.911 88 F CB 2.418 41.454 39.000 0.059 0.000 1.190 88 F HN 0.601 nan 8.300 nan 0.000 0.448 89 S N 1.639 117.477 115.700 0.230 0.000 2.570 89 S HA 0.997 5.467 4.470 0.001 0.000 0.270 89 S C -0.683 174.015 174.600 0.163 0.000 1.149 89 S CA -0.270 58.043 58.200 0.188 0.000 0.837 89 S CB 2.014 65.291 63.200 0.129 0.000 1.124 89 S HN 1.593 nan 8.310 nan 0.000 0.465 90 G N 0.404 109.287 108.800 0.138 0.000 2.368 90 G HA2 0.396 4.357 3.960 0.001 0.000 0.302 90 G HA3 0.396 4.357 3.960 0.001 0.000 0.302 90 G C -1.224 173.735 174.900 0.098 0.000 1.329 90 G CA -0.392 44.774 45.100 0.110 0.000 0.935 90 G HN 0.986 nan 8.290 nan 0.000 0.590 91 T N 1.298 115.899 114.554 0.078 0.000 2.855 91 T HA 0.570 4.921 4.350 0.001 0.000 0.281 91 T C 0.397 175.134 174.700 0.061 0.000 1.007 91 T CA -0.006 62.132 62.100 0.063 0.000 1.009 91 T CB 1.144 70.041 68.868 0.048 0.000 0.983 91 T HN 1.013 nan 8.240 nan 0.000 0.455 92 N N 1.280 120.013 118.700 0.055 0.000 2.735 92 N HA -0.132 4.609 4.740 0.001 0.000 0.248 92 N C -0.649 174.894 175.510 0.056 0.000 1.083 92 N CA 0.443 53.521 53.050 0.047 0.000 0.703 92 N CB -1.126 37.383 38.487 0.035 0.000 1.005 92 N HN 0.478 nan 8.380 nan 0.000 0.550 93 I N 0.398 121.012 120.570 0.072 0.000 2.365 93 I HA 0.220 4.391 4.170 0.001 0.000 0.291 93 I C 0.650 176.803 176.117 0.060 0.000 1.004 93 I CA -0.202 61.149 61.300 0.085 0.000 1.311 93 I CB 0.966 39.044 38.000 0.130 0.000 1.401 93 I HN -0.013 nan 8.210 nan 0.000 0.491 94 N N 6.983 125.714 118.700 0.051 0.000 2.417 94 N HA 0.518 5.258 4.740 0.001 0.000 0.274 94 N C -0.797 174.724 175.510 0.018 0.000 0.987 94 N CA -0.369 52.700 53.050 0.031 0.000 0.912 94 N CB 2.513 41.015 38.487 0.024 0.000 1.177 94 N HN 0.420 nan 8.380 nan 0.000 0.490 95 I N 2.854 123.416 120.570 -0.013 0.000 2.389 95 I HA 0.321 4.492 4.170 0.001 0.000 0.288 95 I C 0.058 176.200 176.117 0.043 0.000 0.999 95 I CA -0.621 60.659 61.300 -0.034 0.000 1.129 95 I CB 1.060 38.911 38.000 -0.248 0.000 1.288 95 I HN 0.470 nan 8.210 nan 0.000 0.444 96 N N 3.796 122.550 118.700 0.091 0.000 2.902 96 N HA 0.728 5.469 4.740 0.001 0.000 0.268 96 N C -0.906 174.626 175.510 0.037 0.000 1.450 96 N CA -0.912 52.174 53.050 0.059 0.000 0.819 96 N CB 2.419 40.919 38.487 0.022 0.000 1.540 96 N HN 0.513 nan 8.380 nan 0.000 0.545 97 G N -0.985 107.718 108.800 -0.162 0.000 2.542 97 G HA2 0.648 4.609 3.960 0.001 0.000 0.311 97 G HA3 0.648 4.609 3.960 0.001 0.000 0.311 97 G C -0.703 174.027 174.900 -0.284 0.000 1.298 97 G CA -0.652 44.063 45.100 -0.642 0.000 0.973 97 G HN 0.739 nan 8.290 nan 0.000 0.487 98 A N 1.212 123.960 122.820 -0.120 0.000 2.346 98 A HA 0.638 4.958 4.320 0.001 0.000 0.252 98 A C 1.139 178.842 177.584 0.198 0.000 1.089 98 A CA 0.082 52.160 52.037 0.068 0.000 0.797 98 A CB 0.402 19.455 19.000 0.088 0.000 1.047 98 A HN 1.356 nan 8.150 nan 0.000 0.494 99 S N -0.263 115.523 115.700 0.142 0.000 2.575 99 S HA 0.366 4.837 4.470 0.001 0.000 0.295 99 S C 1.455 176.146 174.600 0.151 0.000 1.267 99 S CA 1.229 59.512 58.200 0.138 0.000 1.074 99 S CB -0.574 62.676 63.200 0.085 0.000 0.829 99 S HN 2.456 nan 8.310 nan 0.000 0.497 100 G N 3.379 112.262 108.800 0.139 0.000 2.184 100 G HA2 -0.251 3.710 3.960 0.001 0.000 0.264 100 G HA3 -0.251 3.710 3.960 0.001 0.000 0.264 100 G C 0.174 175.135 174.900 0.102 0.000 0.975 100 G CA 0.569 45.725 45.100 0.093 0.000 0.642 100 G HN 1.280 nan 8.290 nan 0.000 0.536 101 H N 0.757 119.882 119.070 0.090 0.000 2.690 101 H HA 0.654 5.211 4.556 0.001 0.000 0.365 101 H C 0.159 175.549 175.328 0.104 0.000 1.142 101 H CA 0.738 56.857 56.048 0.118 0.000 1.417 101 H CB 1.286 31.148 29.762 0.167 0.000 1.446 101 H HN 0.773 nan 8.280 nan 0.000 0.599 102 S N 2.702 118.360 115.700 -0.071 0.000 2.556 102 S HA 0.572 5.042 4.470 0.001 0.000 0.271 102 S C -0.675 173.974 174.600 0.082 0.000 1.135 102 S CA -1.066 57.055 58.200 -0.131 0.000 0.858 102 S CB 1.362 64.520 63.200 -0.070 0.000 1.114 102 S HN 0.621 nan 8.310 nan 0.000 0.468 103 I N 1.928 122.541 120.570 0.072 0.000 2.428 103 I HA 0.357 4.528 4.170 0.001 0.000 0.279 103 I C -1.087 175.100 176.117 0.117 0.000 1.040 103 I CA -0.269 61.137 61.300 0.176 0.000 1.171 103 I CB 1.240 39.392 38.000 0.253 0.000 1.312 103 I HN 0.616 nan 8.210 nan 0.000 0.470 104 D N 5.354 125.849 120.400 0.159 0.000 2.454 104 D HA 0.265 4.906 4.640 0.001 0.000 0.225 104 D C 0.553 176.993 176.300 0.232 0.000 1.081 104 D CA -0.444 53.624 54.000 0.113 0.000 0.864 104 D CB 1.228 42.073 40.800 0.075 0.000 1.040 104 D HN 0.506 nan 8.370 nan 0.000 0.517 105 C N 2.574 121.957 119.300 0.139 0.000 2.522 105 C HA 0.054 4.515 4.460 0.001 0.000 0.271 105 C C 1.135 176.250 174.990 0.209 0.000 1.425 105 C CA -0.194 58.931 59.018 0.179 0.000 1.751 105 C CB -1.475 26.138 27.740 -0.211 0.000 1.775 105 C HN 0.709 nan 8.230 nan 0.000 0.557 106 Q N -0.219 119.630 119.800 0.083 0.000 2.439 106 Q HA -0.207 4.134 4.340 0.001 0.000 0.325 106 Q C 1.308 177.261 176.000 -0.079 0.000 1.372 106 Q CA 0.173 55.974 55.803 -0.004 0.000 0.909 106 Q CB -1.364 27.403 28.738 0.047 0.000 1.167 106 Q HN 0.836 nan 8.270 nan 0.000 0.418 107 G N 0.360 108.961 108.800 -0.332 0.000 2.462 107 G HA2 -0.316 3.644 3.960 0.001 0.000 0.220 107 G HA3 -0.316 3.644 3.960 0.001 0.000 0.220 107 G C 1.330 175.455 174.900 -1.292 0.000 1.121 107 G CA 0.905 45.603 45.100 -0.670 0.000 0.758 107 G HN 0.673 nan 8.290 nan 0.000 0.559 108 S N 0.399 115.309 115.700 -1.317 0.000 2.469 108 S HA -0.075 4.396 4.470 0.001 0.000 0.238 108 S C 2.158 176.597 174.600 -0.268 0.000 0.998 108 S CA 0.939 58.751 58.200 -0.646 0.000 0.957 108 S CB -0.318 62.764 63.200 -0.196 0.000 0.764 108 S HN 0.505 nan 8.310 nan 0.000 0.514 109 R N -0.294 120.017 120.500 -0.315 0.000 2.120 109 R HA 0.013 4.353 4.340 0.001 0.000 0.234 109 R C 1.874 177.972 176.300 -0.336 0.000 1.123 109 R CA 1.727 57.549 56.100 -0.463 0.000 0.975 109 R CB -0.175 29.680 30.300 -0.743 0.000 0.866 109 R HN 0.605 nan 8.270 nan 0.000 0.446 110 W N -0.556 120.738 121.300 -0.011 0.000 2.630 110 W HA 0.058 4.719 4.660 0.001 0.000 0.275 110 W C 0.175 176.791 176.519 0.161 0.000 1.192 110 W CA -0.685 56.737 57.345 0.129 0.000 1.410 110 W CB -0.414 29.099 29.460 0.088 0.000 1.075 110 W HN -0.018 nan 8.180 nan 0.000 0.581 111 W N 3.860 125.347 121.300 0.311 0.000 2.493 111 W HA -0.032 4.628 4.660 -0.001 0.000 0.337 111 W C 0.599 177.192 176.519 0.123 0.000 1.234 111 W CA 0.358 57.810 57.345 0.180 0.000 1.286 111 W CB -0.551 28.987 29.460 0.131 0.000 1.188 111 W HN 0.172 nan 8.180 nan 0.000 0.564 112 D N -1.051 119.538 120.400 0.316 0.000 2.602 112 D HA 0.080 4.721 4.640 0.001 0.000 0.265 112 D C 0.536 176.899 176.300 0.105 0.000 1.454 112 D CA -0.155 53.954 54.000 0.180 0.000 0.795 112 D CB -0.133 40.759 40.800 0.153 0.000 1.140 112 D HN 0.178 nan 8.370 nan 0.000 0.486 113 S N -0.602 115.154 115.700 0.094 0.000 2.857 113 S HA -0.224 4.247 4.470 0.001 0.000 0.268 113 S C 1.092 175.611 174.600 -0.136 0.000 1.297 113 S CA 1.344 59.545 58.200 0.002 0.000 1.280 113 S CB -1.325 61.876 63.200 0.001 0.000 1.562 113 S HN 0.508 nan 8.310 nan 0.000 0.661 114 K N 0.840 121.195 120.400 -0.075 0.000 2.391 114 K HA 0.403 4.723 4.320 0.001 0.000 0.197 114 K C 1.582 178.128 176.600 -0.090 0.000 1.087 114 K CA 0.414 56.615 56.287 -0.143 0.000 1.012 114 K CB 0.564 33.043 32.500 -0.036 0.000 0.925 114 K HN 0.491 nan 8.250 nan 0.000 0.547 115 G N 1.858 110.693 108.800 0.059 0.000 2.596 115 G HA2 -0.398 3.563 3.960 0.001 0.000 0.295 115 G HA3 -0.398 3.563 3.960 0.001 0.000 0.295 115 G C 0.693 175.661 174.900 0.113 0.000 1.240 115 G CA 0.745 45.940 45.100 0.157 0.000 0.985 115 G HN 0.345 nan 8.290 nan 0.000 0.555 116 S N -0.037 115.729 115.700 0.109 0.000 2.631 116 S HA 0.164 4.634 4.470 0.001 0.000 0.217 116 S C 1.259 175.896 174.600 0.061 0.000 0.958 116 S CA 1.108 59.348 58.200 0.067 0.000 0.920 116 S CB 0.071 63.302 63.200 0.051 0.000 0.776 116 S HN 0.630 nan 8.310 nan 0.000 0.517 117 N N 0.509 119.247 118.700 0.062 0.000 2.220 117 N HA 0.453 5.194 4.740 0.001 0.000 0.195 117 N C 0.531 176.059 175.510 0.031 0.000 1.123 117 N CA 0.282 53.360 53.050 0.047 0.000 0.874 117 N CB 1.098 39.616 38.487 0.051 0.000 0.995 117 N HN 0.521 nan 8.380 nan 0.000 0.498 118 G N -1.609 107.210 108.800 0.032 0.000 2.427 118 G HA2 0.464 4.424 3.960 0.001 0.000 0.306 118 G HA3 0.464 4.424 3.960 0.001 0.000 0.306 118 G C -0.041 174.890 174.900 0.051 0.000 1.280 118 G CA -0.242 44.877 45.100 0.032 0.000 0.837 118 G HN 0.258 nan 8.290 nan 0.000 0.482 119 G N -0.244 108.587 108.800 0.052 0.000 2.596 119 G HA2 -0.239 3.722 3.960 0.001 0.000 0.295 119 G HA3 -0.239 3.722 3.960 0.001 0.000 0.295 119 G C 0.387 175.348 174.900 0.100 0.000 1.240 119 G CA 0.765 45.909 45.100 0.074 0.000 0.985 119 G HN 0.940 nan 8.290 nan 0.000 0.555 120 K N 0.832 121.317 120.400 0.143 0.000 2.414 120 K HA 0.365 4.686 4.320 0.001 0.000 0.272 120 K C 0.273 176.978 176.600 0.175 0.000 0.993 120 K CA 0.615 57.015 56.287 0.188 0.000 0.964 120 K CB 0.232 32.903 32.500 0.284 0.000 0.925 120 K HN 0.450 nan 8.250 nan 0.000 0.487 121 T N 3.897 118.550 114.554 0.165 0.000 2.761 121 T HA 0.125 4.476 4.350 0.001 0.000 0.296 121 T C -0.215 174.550 174.700 0.110 0.000 0.934 121 T CA -0.254 61.914 62.100 0.112 0.000 1.091 121 T CB 0.213 69.139 68.868 0.098 0.000 0.896 121 T HN 0.304 nan 8.240 nan 0.000 0.515 122 K N 4.655 125.037 120.400 -0.031 0.000 2.270 122 K HA 0.460 4.781 4.320 0.001 0.000 0.255 122 K C -2.737 173.575 176.600 -0.479 0.000 0.936 122 K CA -2.261 53.858 56.287 -0.280 0.000 0.809 122 K CB 1.704 34.115 32.500 -0.147 0.000 1.131 122 K HN 0.273 nan 8.250 nan 0.000 0.427 123 P HA 0.099 nan 4.420 nan 0.000 0.286 123 P C -0.845 176.064 177.300 -0.652 0.000 1.269 123 P CA -0.480 62.084 63.100 -0.893 0.000 0.787 123 P CB 0.676 31.628 31.700 -1.246 0.000 0.920 124 K N 2.374 122.467 120.400 -0.511 0.000 2.469 124 K HA -0.011 4.309 4.320 0.001 0.000 0.274 124 K C 0.701 177.070 176.600 -0.385 0.000 0.983 124 K CA 0.195 56.294 56.287 -0.313 0.000 0.974 124 K CB 0.158 32.576 32.500 -0.137 0.000 0.913 124 K HN 0.443 nan 8.250 nan 0.000 0.493 125 F N 2.497 122.223 119.950 -0.373 0.000 2.138 125 F HA 0.106 4.634 4.527 0.001 0.000 0.283 125 F C 0.269 175.875 175.800 -0.324 0.000 1.100 125 F CA 0.611 58.364 58.000 -0.411 0.000 1.189 125 F CB 0.133 38.916 39.000 -0.362 0.000 1.060 125 F HN 0.386 nan 8.300 nan 0.000 0.492 126 F N 1.231 120.660 119.950 -0.867 0.000 2.553 126 F HA 0.352 4.880 4.527 0.001 0.000 0.335 126 F C -1.726 173.960 175.800 -0.190 0.000 1.148 126 F CA -1.326 56.125 58.000 -0.915 0.000 0.963 126 F CB 0.433 38.476 39.000 -1.594 0.000 1.217 126 F HN -0.156 nan 8.300 nan 0.000 0.441 127 Y N 4.944 124.999 120.300 -0.407 0.000 2.556 127 Y HA 0.459 5.009 4.550 0.001 0.000 0.352 127 Y C 0.562 176.429 175.900 -0.055 0.000 1.006 127 Y CA -1.370 56.469 58.100 -0.435 0.000 1.277 127 Y CB 0.628 38.558 38.460 -0.883 0.000 1.136 127 Y HN 0.660 nan 8.280 nan 0.000 0.523 128 A N 5.539 128.701 122.820 0.570 0.000 3.056 128 A HA 0.264 4.585 4.320 0.001 0.000 0.274 128 A C -0.256 177.649 177.584 0.535 0.000 1.661 128 A CA -0.305 52.098 52.037 0.610 0.000 1.363 128 A CB -0.963 18.414 19.000 0.630 0.000 1.139 128 A HN 0.830 nan 8.150 nan 0.000 0.598 129 H N 0.210 119.398 119.070 0.197 0.000 2.469 129 H HA 0.291 4.848 4.556 0.001 0.000 0.342 129 H C 0.339 175.727 175.328 0.099 0.000 1.115 129 H CA -0.593 55.513 56.048 0.096 0.000 1.204 129 H CB 1.312 31.093 29.762 0.031 0.000 1.492 129 H HN 0.651 nan 8.280 nan 0.000 0.499 130 S N 1.855 117.649 115.700 0.156 0.000 3.614 130 S HA -0.186 4.285 4.470 0.001 0.000 0.360 130 S C 0.041 174.718 174.600 0.128 0.000 1.023 130 S CA 0.135 58.401 58.200 0.110 0.000 1.114 130 S CB -1.300 61.958 63.200 0.097 0.000 0.907 130 S HN 0.443 nan 8.310 nan 0.000 0.470 131 L N 1.053 122.363 121.223 0.144 0.000 2.276 131 L HA 0.409 4.750 4.340 0.001 0.000 0.286 131 L C 0.473 177.400 176.870 0.095 0.000 1.061 131 L CA 0.028 54.951 54.840 0.139 0.000 0.807 131 L CB 0.929 43.091 42.059 0.172 0.000 1.177 131 L HN 0.117 nan 8.230 nan 0.000 0.429 132 K N 2.075 122.524 120.400 0.081 0.000 2.345 132 K HA 0.391 4.712 4.320 0.001 0.000 0.255 132 K C -0.011 176.621 176.600 0.053 0.000 0.934 132 K CA -0.674 55.648 56.287 0.058 0.000 0.801 132 K CB 1.818 34.347 32.500 0.048 0.000 1.137 132 K HN 0.505 nan 8.250 nan 0.000 0.424 133 S N 0.793 116.519 115.700 0.042 0.000 3.550 133 S HA -0.157 4.314 4.470 0.001 0.000 0.372 133 S C -0.387 174.241 174.600 0.046 0.000 0.966 133 S CA 0.669 58.891 58.200 0.036 0.000 1.229 133 S CB -1.288 61.928 63.200 0.027 0.000 0.917 133 S HN 0.664 nan 8.310 nan 0.000 0.496 134 S N 1.160 116.895 115.700 0.058 0.000 2.671 134 S HA 0.760 5.230 4.470 0.001 0.000 0.299 134 S C -0.262 174.383 174.600 0.076 0.000 1.116 134 S CA -1.028 57.212 58.200 0.067 0.000 0.912 134 S CB 1.354 64.604 63.200 0.084 0.000 1.130 134 S HN 0.468 nan 8.310 nan 0.000 0.501 135 N N 0.707 119.453 118.700 0.076 0.000 2.287 135 N HA 0.491 5.231 4.740 0.001 0.000 0.289 135 N C -1.617 173.934 175.510 0.068 0.000 1.066 135 N CA -0.360 52.753 53.050 0.106 0.000 0.841 135 N CB 1.884 40.447 38.487 0.126 0.000 1.599 135 N HN 0.427 nan 8.380 nan 0.000 0.476 136 I N 1.610 122.217 120.570 0.062 0.000 2.378 136 I HA 0.359 4.530 4.170 0.001 0.000 0.291 136 I C -0.290 175.861 176.117 0.057 0.000 0.992 136 I CA -0.436 60.868 61.300 0.006 0.000 1.154 136 I CB 1.260 39.201 38.000 -0.098 0.000 1.315 136 I HN 0.161 nan 8.210 nan 0.000 0.448 137 K N 4.022 124.454 120.400 0.052 0.000 2.507 137 K HA 0.528 4.849 4.320 0.001 0.000 0.251 137 K C 0.337 176.976 176.600 0.066 0.000 0.943 137 K CA -0.639 55.694 56.287 0.076 0.000 0.794 137 K CB 2.023 34.551 32.500 0.046 0.000 1.188 137 K HN 0.848 nan 8.250 nan 0.000 0.428 138 G N 2.319 111.169 108.800 0.083 0.000 2.168 138 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 138 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 138 G C 0.058 175.094 174.900 0.227 0.000 0.997 138 G CA -0.146 45.029 45.100 0.125 0.000 0.708 138 G HN 0.464 nan 8.290 nan 0.000 0.520 139 L N 0.145 121.484 121.223 0.194 0.000 2.455 139 L HA 0.221 4.562 4.340 0.001 0.000 0.272 139 L C 0.613 177.651 176.870 0.281 0.000 1.174 139 L CA -0.268 54.770 54.840 0.329 0.000 0.869 139 L CB 0.604 42.798 42.059 0.225 0.000 1.130 139 L HN 0.202 nan 8.230 nan 0.000 0.474 140 N N 3.093 121.928 118.700 0.226 0.000 2.558 140 N HA 0.348 5.088 4.740 0.001 0.000 0.242 140 N C -1.219 174.271 175.510 -0.034 0.000 0.979 140 N CA -0.303 52.717 53.050 -0.051 0.000 0.931 140 N CB 1.189 39.459 38.487 -0.362 0.000 1.122 140 N HN 0.225 nan 8.380 nan 0.000 0.508 141 V N 4.005 123.928 119.914 0.015 0.000 2.459 141 V HA 0.559 4.679 4.120 0.001 0.000 0.295 141 V C -0.416 175.619 176.094 -0.098 0.000 1.029 141 V CA -0.713 61.550 62.300 -0.061 0.000 0.874 141 V CB 1.406 33.187 31.823 -0.071 0.000 0.985 141 V HN 0.439 nan 8.190 nan 0.000 0.438 142 L N 4.387 125.536 121.223 -0.123 0.000 2.385 142 L HA 0.623 4.964 4.340 0.001 0.000 0.273 142 L C 0.059 176.882 176.870 -0.077 0.000 0.990 142 L CA -0.416 54.386 54.840 -0.063 0.000 0.821 142 L CB 1.807 43.855 42.059 -0.017 0.000 1.279 142 L HN 0.621 nan 8.230 nan 0.000 0.412 143 N N 0.463 119.177 118.700 0.023 0.000 2.671 143 N HA -0.155 4.586 4.740 0.001 0.000 0.261 143 N C -0.227 175.272 175.510 -0.018 0.000 1.053 143 N CA 1.118 54.240 53.050 0.120 0.000 0.732 143 N CB -1.047 37.437 38.487 -0.004 0.000 0.887 143 N HN 0.863 nan 8.380 nan 0.000 0.546 144 T N -2.631 111.912 114.554 -0.018 0.000 2.901 144 T HA 0.329 4.680 4.350 0.001 0.000 0.301 144 T C -1.176 173.577 174.700 0.088 0.000 1.012 144 T CA -1.425 60.581 62.100 -0.157 0.000 1.135 144 T CB 1.837 70.546 68.868 -0.265 0.000 0.936 144 T HN -0.093 nan 8.240 nan 0.000 0.539 145 P HA -0.080 nan 4.420 nan 0.000 0.215 145 P C 1.064 178.495 177.300 0.218 0.000 1.157 145 P CA 1.296 64.327 63.100 -0.115 0.000 0.874 145 P CB -0.040 31.189 31.700 -0.785 0.000 0.790 146 V N -5.379 114.541 119.914 0.011 0.000 6.890 146 V HA 0.276 4.397 4.120 0.001 0.000 0.285 146 V C -0.421 175.669 176.094 -0.006 0.000 1.685 146 V CA -0.824 61.496 62.300 0.034 0.000 0.613 146 V CB -0.811 31.002 31.823 -0.017 0.000 1.612 146 V HN -0.138 nan 8.190 nan 0.000 0.363 147 Q N 1.375 121.165 119.800 -0.017 0.000 2.392 147 Q HA 0.496 4.836 4.340 0.001 0.000 0.262 147 Q C 0.641 176.657 176.000 0.026 0.000 1.003 147 Q CA 0.481 56.283 55.803 -0.001 0.000 0.888 147 Q CB 1.168 29.920 28.738 0.024 0.000 1.260 147 Q HN 0.961 nan 8.270 nan 0.000 0.435 148 A N 3.060 125.900 122.820 0.033 0.000 2.109 148 A HA 0.250 4.571 4.320 0.001 0.000 0.220 148 A C 0.136 177.770 177.584 0.084 0.000 1.613 148 A CA 0.195 52.288 52.037 0.094 0.000 0.620 148 A CB -0.101 18.908 19.000 0.014 0.000 1.212 148 A HN 0.605 nan 8.150 nan 0.000 0.508 149 F N 0.838 120.852 119.950 0.106 0.000 2.391 149 F HA 0.471 4.999 4.527 0.001 0.000 0.359 149 F C 0.718 176.647 175.800 0.215 0.000 1.122 149 F CA -0.144 57.962 58.000 0.177 0.000 1.120 149 F CB 1.579 40.660 39.000 0.135 0.000 1.142 149 F HN 0.122 nan 8.300 nan 0.000 0.483 150 S N 5.318 121.266 115.700 0.413 0.000 2.438 150 S HA 0.608 5.078 4.470 0.001 0.000 0.293 150 S C -0.530 174.322 174.600 0.421 0.000 1.141 150 S CA -0.497 57.912 58.200 0.349 0.000 1.080 150 S CB -0.027 63.345 63.200 0.287 0.000 0.978 150 S HN 0.502 nan 8.310 nan 0.000 0.479 151 I N 6.031 126.770 120.570 0.280 0.000 2.328 151 I HA 0.424 4.595 4.170 0.001 0.000 0.287 151 I C 0.144 176.272 176.117 0.018 0.000 1.012 151 I CA -0.397 61.032 61.300 0.215 0.000 1.195 151 I CB 1.026 39.131 38.000 0.174 0.000 1.350 151 I HN 0.568 nan 8.210 nan 0.000 0.464 152 N N 3.552 122.179 118.700 -0.122 0.000 2.264 152 N HA 0.183 4.924 4.740 0.001 0.000 0.288 152 N C -0.345 175.025 175.510 -0.234 0.000 1.094 152 N CA -0.252 52.592 53.050 -0.342 0.000 0.817 152 N CB 2.165 40.161 38.487 -0.819 0.000 1.604 152 N HN 0.492 nan 8.380 nan 0.000 0.473 153 S N -0.555 115.057 115.700 -0.146 0.000 3.533 153 S HA -0.193 4.278 4.470 0.001 0.000 0.347 153 S C -0.009 174.583 174.600 -0.013 0.000 1.101 153 S CA 0.887 59.045 58.200 -0.070 0.000 1.009 153 S CB -1.611 61.547 63.200 -0.068 0.000 0.916 153 S HN 0.822 nan 8.310 nan 0.000 0.496 154 A N 0.581 123.400 122.820 -0.001 0.000 2.310 154 A HA 0.671 4.992 4.320 0.001 0.000 0.299 154 A C 0.461 178.058 177.584 0.022 0.000 1.147 154 A CA -0.241 51.816 52.037 0.034 0.000 0.818 154 A CB 0.774 19.806 19.000 0.054 0.000 1.096 154 A HN 0.319 nan 8.150 nan 0.000 0.495 155 T N 2.110 116.682 114.554 0.030 0.000 2.991 155 T HA 0.521 4.871 4.350 0.001 0.000 0.347 155 T C -0.783 173.931 174.700 0.024 0.000 1.122 155 T CA 0.299 62.411 62.100 0.021 0.000 1.062 155 T CB 0.230 69.109 68.868 0.019 0.000 1.043 155 T HN 1.032 nan 8.240 nan 0.000 0.491 156 T N 2.793 117.358 114.554 0.019 0.000 2.779 156 T HA -0.137 4.214 4.350 0.001 0.000 0.479 156 T C -0.665 174.054 174.700 0.032 0.000 0.792 156 T CA -0.047 62.065 62.100 0.019 0.000 2.536 156 T CB -1.094 67.781 68.868 0.012 0.000 1.697 156 T HN 0.551 nan 8.240 nan 0.000 0.590 157 L N 2.651 123.893 121.223 0.031 0.000 2.406 157 L HA 0.778 5.119 4.340 0.001 0.000 0.272 157 L C 0.263 177.141 176.870 0.015 0.000 0.980 157 L CA 0.106 54.968 54.840 0.037 0.000 0.831 157 L CB 1.636 43.721 42.059 0.043 0.000 1.253 157 L HN 0.537 nan 8.230 nan 0.000 0.406 158 G N 3.763 112.594 108.800 0.051 0.000 2.377 158 G HA2 0.575 4.535 3.960 0.001 0.000 0.299 158 G HA3 0.575 4.535 3.960 0.001 0.000 0.299 158 G C -1.278 173.554 174.900 -0.113 0.000 1.150 158 G CA -0.425 44.674 45.100 -0.003 0.000 0.847 158 G HN 0.551 nan 8.290 nan 0.000 0.501 159 V N 2.799 122.450 119.914 -0.438 0.000 2.439 159 V HA 0.260 4.381 4.120 0.001 0.000 0.277 159 V C -1.384 174.406 176.094 -0.508 0.000 1.008 159 V CA -0.767 61.300 62.300 -0.387 0.000 0.846 159 V CB 0.190 31.725 31.823 -0.480 0.000 1.031 159 V HN 0.674 nan 8.190 nan 0.000 0.441 160 Y N 2.124 122.326 120.300 -0.164 0.000 2.352 160 Y HA 0.495 5.046 4.550 0.001 0.000 0.339 160 Y C 0.791 176.624 175.900 -0.111 0.000 0.992 160 Y CA -0.808 57.213 58.100 -0.132 0.000 1.100 160 Y CB 1.448 39.871 38.460 -0.063 0.000 1.192 160 Y HN 0.711 nan 8.280 nan 0.000 0.458 161 D N 0.828 121.238 120.400 0.017 0.000 2.772 161 D HA -0.151 4.490 4.640 0.001 0.000 0.233 161 D C -0.829 175.491 176.300 0.032 0.000 1.143 161 D CA 0.441 54.456 54.000 0.025 0.000 0.700 161 D CB -1.296 39.541 40.800 0.061 0.000 1.076 161 D HN 0.176 nan 8.370 nan 0.000 0.430 162 V N 0.982 120.900 119.914 0.006 0.000 2.530 162 V HA 0.245 4.366 4.120 0.001 0.000 0.282 162 V C 1.159 177.309 176.094 0.093 0.000 1.048 162 V CA -0.304 62.024 62.300 0.047 0.000 0.997 162 V CB 1.344 33.156 31.823 -0.020 0.000 0.987 162 V HN 0.069 nan 8.190 nan 0.000 0.477 163 I N 6.335 126.961 120.570 0.093 0.000 2.321 163 I HA 0.449 4.619 4.170 0.001 0.000 0.291 163 I C -0.353 175.810 176.117 0.077 0.000 0.998 163 I CA -0.094 61.251 61.300 0.074 0.000 1.227 163 I CB 1.222 39.248 38.000 0.045 0.000 1.368 163 I HN 0.423 nan 8.210 nan 0.000 0.466 164 I N 5.625 126.228 120.570 0.055 0.000 2.420 164 I HA 0.210 4.381 4.170 0.001 0.000 0.282 164 I C -0.713 175.403 176.117 -0.002 0.000 1.019 164 I CA -0.275 61.035 61.300 0.016 0.000 1.130 164 I CB 1.341 39.326 38.000 -0.024 0.000 1.262 164 I HN 0.472 nan 8.210 nan 0.000 0.454 165 D N 5.908 126.304 120.400 -0.006 0.000 2.485 165 D HA 0.221 4.862 4.640 0.001 0.000 0.229 165 D C 0.032 176.347 176.300 0.026 0.000 1.101 165 D CA -0.168 53.836 54.000 0.007 0.000 0.906 165 D CB 0.614 41.422 40.800 0.013 0.000 1.019 165 D HN 0.315 nan 8.370 nan 0.000 0.516 166 N N 1.085 119.795 118.700 0.016 0.000 2.273 166 N HA -0.049 4.692 4.740 0.001 0.000 0.231 166 N C 1.565 177.065 175.510 -0.015 0.000 1.134 166 N CA 0.024 53.105 53.050 0.051 0.000 0.856 166 N CB 0.661 39.143 38.487 -0.009 0.000 1.068 166 N HN 0.355 nan 8.380 nan 0.000 0.510 167 S N 0.058 115.759 115.700 0.001 0.000 2.400 167 S HA -0.140 4.331 4.470 0.001 0.000 0.232 167 S C 2.013 176.607 174.600 -0.010 0.000 1.025 167 S CA 0.966 59.154 58.200 -0.020 0.000 0.993 167 S CB -0.185 63.015 63.200 0.001 0.000 0.808 167 S HN 0.261 nan 8.310 nan 0.000 0.478 168 A N 1.416 124.276 122.820 0.068 0.000 2.125 168 A HA 0.260 4.580 4.320 0.001 0.000 0.219 168 A C 2.204 179.825 177.584 0.062 0.000 1.156 168 A CA 1.209 53.326 52.037 0.133 0.000 0.671 168 A CB -1.405 17.751 19.000 0.260 0.000 0.794 168 A HN 0.683 nan 8.150 nan 0.000 0.459 169 G N -0.639 108.007 108.800 -0.258 0.000 2.650 169 G HA2 -0.077 3.884 3.960 0.001 0.000 0.214 169 G HA3 -0.077 3.884 3.960 0.001 0.000 0.214 169 G C 0.901 175.541 174.900 -0.433 0.000 1.136 169 G CA 0.829 45.426 45.100 -0.839 0.000 0.789 169 G HN 0.444 nan 8.290 nan 0.000 0.536 170 D N 0.799 121.066 120.400 -0.221 0.000 2.144 170 D HA -0.049 4.591 4.640 0.001 0.000 0.199 170 D C 2.475 178.725 176.300 -0.083 0.000 0.984 170 D CA 1.151 55.071 54.000 -0.134 0.000 0.834 170 D CB 0.073 40.827 40.800 -0.078 0.000 0.955 170 D HN 0.275 nan 8.370 nan 0.000 0.465 171 S N -0.599 115.071 115.700 -0.050 0.000 2.497 171 S HA 0.208 4.678 4.470 0.001 0.000 0.221 171 S C 1.606 176.223 174.600 0.027 0.000 1.037 171 S CA 0.267 58.465 58.200 -0.003 0.000 0.920 171 S CB 0.752 63.964 63.200 0.019 0.000 0.800 171 S HN 0.265 nan 8.310 nan 0.000 0.505 172 A N 0.598 123.448 122.820 0.050 0.000 2.507 172 A HA 0.591 4.912 4.320 0.001 0.000 0.270 172 A C 1.252 178.949 177.584 0.187 0.000 1.318 172 A CA 0.282 52.423 52.037 0.173 0.000 0.924 172 A CB -0.761 18.454 19.000 0.358 0.000 1.061 172 A HN 0.732 nan 8.150 nan 0.000 0.516 173 G N -1.092 107.718 108.800 0.016 0.000 2.137 173 G HA2 -0.030 3.930 3.960 0.001 0.000 0.237 173 G HA3 -0.030 3.930 3.960 0.001 0.000 0.237 173 G C 0.627 175.443 174.900 -0.140 0.000 1.002 173 G CA 0.079 45.187 45.100 0.014 0.000 0.702 173 G HN 1.412 nan 8.290 nan 0.000 0.515 174 G N -0.680 107.758 108.800 -0.603 0.000 2.406 174 G HA2 0.556 4.517 3.960 0.001 0.000 0.251 174 G HA3 0.556 4.517 3.960 0.001 0.000 0.251 174 G C -0.465 174.194 174.900 -0.401 0.000 1.271 174 G CA 0.431 44.871 45.100 -1.101 0.000 0.859 174 G HN 0.914 nan 8.290 nan 0.000 0.540 175 H N -0.011 118.846 119.070 -0.355 0.000 3.079 175 H HA 0.245 4.802 4.556 0.002 0.000 0.356 175 H C 0.322 175.586 175.328 -0.106 0.000 1.221 175 H CA -0.495 55.454 56.048 -0.166 0.000 1.185 175 H CB 0.985 30.705 29.762 -0.069 0.000 1.882 175 H HN 0.702 nan 8.280 nan 0.000 0.543 176 N N 1.114 119.689 118.700 -0.208 0.000 2.721 176 N HA -0.190 4.550 4.740 0.001 0.000 0.249 176 N C -0.550 174.909 175.510 -0.086 0.000 1.072 176 N CA 1.023 54.020 53.050 -0.089 0.000 0.710 176 N CB -0.791 37.736 38.487 0.065 0.000 0.993 176 N HN 0.637 nan 8.380 nan 0.000 0.547 177 T N -3.212 111.245 114.554 -0.161 0.000 3.268 177 T HA 0.178 4.528 4.350 0.001 0.000 0.244 177 T C -0.139 174.482 174.700 -0.131 0.000 0.915 177 T CA -0.744 61.284 62.100 -0.120 0.000 0.935 177 T CB -0.076 68.701 68.868 -0.152 0.000 1.110 177 T HN 0.046 nan 8.240 nan 0.000 0.573 178 D N 1.696 122.029 120.400 -0.111 0.000 2.583 178 D HA 0.283 4.924 4.640 0.001 0.000 0.232 178 D C 1.261 177.500 176.300 -0.101 0.000 1.128 178 D CA 0.349 54.292 54.000 -0.095 0.000 0.859 178 D CB 0.628 41.405 40.800 -0.038 0.000 1.169 178 D HN 0.403 nan 8.370 nan 0.000 0.481 179 A N 2.552 125.278 122.820 -0.155 0.000 1.843 179 A HA 0.067 4.388 4.320 0.001 0.000 0.213 179 A C 0.315 177.555 177.584 -0.575 0.000 1.202 179 A CA 0.764 52.576 52.037 -0.375 0.000 0.607 179 A CB 0.030 18.786 19.000 -0.406 0.000 0.847 179 A HN 0.475 nan 8.150 nan 0.000 0.445 180 F N 0.538 120.559 119.950 0.119 0.000 2.539 180 F HA 0.404 4.932 4.527 0.002 0.000 0.328 180 F C -1.242 174.600 175.800 0.069 0.000 1.148 180 F CA -1.296 56.780 58.000 0.126 0.000 0.940 180 F CB 1.657 40.705 39.000 0.080 0.000 1.194 180 F HN -0.022 nan 8.300 nan 0.000 0.438 181 D N 3.210 123.752 120.400 0.236 0.000 2.256 181 D HA 0.515 5.156 4.640 0.001 0.000 0.240 181 D C -0.730 175.643 176.300 0.123 0.000 1.062 181 D CA -0.125 53.956 54.000 0.135 0.000 0.832 181 D CB 2.758 43.617 40.800 0.098 0.000 1.135 181 D HN 0.159 nan 8.370 nan 0.000 0.484 182 V N 1.319 121.272 119.914 0.065 0.000 2.540 182 V HA 0.828 4.949 4.120 0.001 0.000 0.302 182 V C 0.550 176.638 176.094 -0.010 0.000 1.035 182 V CA -0.660 61.659 62.300 0.032 0.000 0.873 182 V CB 1.936 33.770 31.823 0.018 0.000 0.992 182 V HN 0.648 nan 8.190 nan 0.000 0.428 183 G N 1.208 109.985 108.800 -0.038 0.000 2.706 183 G HA2 0.516 4.477 3.960 0.001 0.000 0.297 183 G HA3 0.516 4.477 3.960 0.001 0.000 0.297 183 G C -0.236 174.620 174.900 -0.072 0.000 1.403 183 G CA -0.347 44.718 45.100 -0.057 0.000 0.954 183 G HN 0.838 nan 8.290 nan 0.000 0.500 184 S N -0.460 115.206 115.700 -0.057 0.000 3.477 184 S HA -0.159 4.312 4.470 0.001 0.000 0.371 184 S C 0.541 175.111 174.600 -0.050 0.000 0.965 184 S CA 1.221 59.389 58.200 -0.054 0.000 1.239 184 S CB -1.417 61.744 63.200 -0.066 0.000 0.918 184 S HN 1.017 nan 8.310 nan 0.000 0.498 185 S N 0.292 115.970 115.700 -0.036 0.000 2.599 185 S HA 0.832 5.303 4.470 0.001 0.000 0.287 185 S C 0.098 174.688 174.600 -0.017 0.000 1.105 185 S CA -0.411 57.775 58.200 -0.024 0.000 0.899 185 S CB 2.370 65.559 63.200 -0.018 0.000 1.100 185 S HN 0.629 nan 8.310 nan 0.000 0.482 186 T N -2.120 112.428 114.554 -0.009 0.000 2.893 186 T HA 0.695 5.046 4.350 0.001 0.000 0.291 186 T C 0.683 175.382 174.700 -0.002 0.000 1.028 186 T CA -0.011 62.084 62.100 -0.007 0.000 0.995 186 T CB 1.209 70.073 68.868 -0.006 0.000 1.051 186 T HN 1.608 nan 8.240 nan 0.000 0.470 187 G N 0.905 109.704 108.800 -0.002 0.000 2.221 187 G HA2 -0.183 3.778 3.960 0.001 0.000 0.265 187 G HA3 -0.183 3.778 3.960 0.001 0.000 0.265 187 G C -0.017 174.892 174.900 0.015 0.000 1.041 187 G CA -0.020 45.084 45.100 0.006 0.000 0.807 187 G HN 1.196 nan 8.290 nan 0.000 0.502 188 V N 0.166 120.081 119.914 0.001 0.000 2.488 188 V HA 0.451 4.571 4.120 0.001 0.000 0.277 188 V C 0.094 176.175 176.094 -0.021 0.000 1.046 188 V CA -0.270 62.019 62.300 -0.020 0.000 0.986 188 V CB 1.216 33.012 31.823 -0.044 0.000 0.989 188 V HN 0.350 nan 8.190 nan 0.000 0.475 189 Y N 6.098 126.268 120.300 -0.216 0.000 2.426 189 Y HA 0.600 5.150 4.550 0.001 0.000 0.325 189 Y C -0.245 175.357 175.900 -0.497 0.000 0.989 189 Y CA -0.678 57.240 58.100 -0.303 0.000 1.284 189 Y CB 1.025 39.328 38.460 -0.261 0.000 1.104 189 Y HN 0.558 nan 8.280 nan 0.000 0.481 190 I N 4.803 124.895 120.570 -0.796 0.000 2.321 190 I HA 0.389 4.560 4.170 0.001 0.000 0.291 190 I C -0.146 175.294 176.117 -1.129 0.000 0.998 190 I CA -0.429 60.321 61.300 -0.917 0.000 1.227 190 I CB 1.433 38.914 38.000 -0.865 0.000 1.368 190 I HN 0.469 nan 8.210 nan 0.000 0.466 191 S N 3.916 119.033 115.700 -0.972 0.000 2.547 191 S HA 0.643 5.114 4.470 0.001 0.000 0.281 191 S C 0.476 174.798 174.600 -0.464 0.000 1.118 191 S CA 0.189 57.946 58.200 -0.737 0.000 0.947 191 S CB 1.578 64.481 63.200 -0.495 0.000 1.053 191 S HN 1.075 nan 8.310 nan 0.000 0.482 192 G N 2.186 110.754 108.800 -0.388 0.000 2.179 192 G HA2 -0.129 3.832 3.960 0.001 0.000 0.257 192 G HA3 -0.129 3.832 3.960 0.001 0.000 0.257 192 G C 0.406 175.203 174.900 -0.170 0.000 1.010 192 G CA 0.255 45.231 45.100 -0.206 0.000 0.736 192 G HN 1.415 nan 8.290 nan 0.000 0.513 193 A N -0.245 122.412 122.820 -0.271 0.000 2.462 193 A HA 0.543 4.863 4.320 0.001 0.000 0.243 193 A C 0.570 178.190 177.584 0.060 0.000 1.076 193 A CA 0.290 52.297 52.037 -0.050 0.000 0.773 193 A CB 0.384 19.422 19.000 0.062 0.000 1.010 193 A HN 0.583 nan 8.150 nan 0.000 0.493 194 N N 2.119 120.881 118.700 0.102 0.000 2.531 194 N HA 0.437 5.178 4.740 0.001 0.000 0.268 194 N C -1.809 173.761 175.510 0.100 0.000 1.023 194 N CA -0.147 52.958 53.050 0.091 0.000 0.896 194 N CB 1.534 40.053 38.487 0.053 0.000 1.233 194 N HN 0.279 nan 8.380 nan 0.000 0.512 195 V N 3.726 123.706 119.914 0.108 0.000 2.448 195 V HA 0.454 4.574 4.120 0.001 0.000 0.295 195 V C -0.370 175.739 176.094 0.026 0.000 1.025 195 V CA -0.640 61.701 62.300 0.067 0.000 0.859 195 V CB 1.780 33.661 31.823 0.096 0.000 0.988 195 V HN 0.453 nan 8.190 nan 0.000 0.431 196 K N 5.216 125.613 120.400 -0.004 0.000 2.535 196 K HA 0.599 4.920 4.320 0.001 0.000 0.253 196 K C -0.639 175.926 176.600 -0.058 0.000 0.953 196 K CA -0.603 55.670 56.287 -0.024 0.000 0.863 196 K CB 1.657 34.150 32.500 -0.011 0.000 1.111 196 K HN 0.872 nan 8.250 nan 0.000 0.431 197 N N 1.044 119.688 118.700 -0.093 0.000 3.449 197 N HA 0.136 4.877 4.740 0.001 0.000 0.312 197 N C -0.569 174.818 175.510 -0.206 0.000 1.557 197 N CA -0.637 52.322 53.050 -0.151 0.000 0.864 197 N CB 0.717 39.114 38.487 -0.149 0.000 1.799 197 N HN 0.222 nan 8.380 nan 0.000 0.554 198 Q N -0.589 119.036 119.800 -0.291 0.000 2.118 198 Q HA 0.481 4.821 4.340 0.001 0.000 0.219 198 Q C -1.086 174.515 176.000 -0.666 0.000 0.794 198 Q CA -0.144 55.434 55.803 -0.375 0.000 1.035 198 Q CB 0.890 29.415 28.738 -0.356 0.000 1.177 198 Q HN 0.580 nan 8.270 nan 0.000 0.478 199 D N -1.027 118.990 120.400 -0.638 0.000 3.158 199 D HA 0.106 4.746 4.640 0.001 0.000 0.314 199 D C -0.977 175.067 176.300 -0.425 0.000 1.308 199 D CA -0.502 53.000 54.000 -0.830 0.000 1.001 199 D CB 1.320 41.843 40.800 -0.462 0.000 1.389 199 D HN -0.182 nan 8.370 nan 0.000 0.595 200 D N 0.916 121.193 120.400 -0.204 0.000 2.531 200 D HA -0.051 4.590 4.640 0.001 0.000 0.239 200 D C 1.080 177.322 176.300 -0.097 0.000 1.144 200 D CA 0.143 54.092 54.000 -0.086 0.000 0.869 200 D CB 0.927 41.704 40.800 -0.039 0.000 1.160 200 D HN 0.312 nan 8.370 nan 0.000 0.484 201 c N 3.311 121.858 118.600 -0.089 0.000 2.446 201 c HA 0.010 4.580 4.570 0.001 0.000 0.277 201 c C 0.658 174.723 174.090 -0.041 0.000 1.275 201 c CA 0.334 56.620 56.329 -0.072 0.000 1.727 201 c CB -0.493 41.955 42.510 -0.103 0.000 2.010 201 c HN 0.556 nan 8.230 nan 0.000 0.486 202 L N 0.338 121.479 121.223 -0.136 0.000 2.436 202 L HA 0.721 5.062 4.340 0.001 0.000 0.268 202 L C -0.854 175.975 176.870 -0.067 0.000 0.974 202 L CA -0.202 54.578 54.840 -0.100 0.000 0.826 202 L CB 1.616 43.457 42.059 -0.363 0.000 1.291 202 L HN 0.099 nan 8.230 nan 0.000 0.406 203 A N 6.156 128.970 122.820 -0.011 0.000 2.375 203 A HA 0.712 5.033 4.320 0.001 0.000 0.291 203 A C -0.958 176.620 177.584 -0.011 0.000 1.160 203 A CA -0.282 51.743 52.037 -0.019 0.000 0.747 203 A CB 0.397 19.392 19.000 -0.010 0.000 1.170 203 A HN 0.641 nan 8.150 nan 0.000 0.458 204 I N 3.454 124.005 120.570 -0.032 0.000 2.287 204 I HA 0.152 4.322 4.170 0.001 0.000 0.290 204 I C 0.504 176.603 176.117 -0.031 0.000 1.069 204 I CA -0.531 60.750 61.300 -0.031 0.000 1.237 204 I CB 0.903 38.873 38.000 -0.050 0.000 1.418 204 I HN 0.673 nan 8.210 nan 0.000 0.481 205 N N 3.685 122.371 118.700 -0.024 0.000 2.376 205 N HA -0.004 4.736 4.740 0.001 0.000 0.177 205 N C 0.299 175.794 175.510 -0.025 0.000 1.024 205 N CA 0.484 53.519 53.050 -0.025 0.000 0.893 205 N CB 0.381 38.855 38.487 -0.021 0.000 0.980 205 N HN 0.690 nan 8.380 nan 0.000 0.439 206 S N -1.754 113.930 115.700 -0.027 0.000 2.587 206 S HA 0.739 5.210 4.470 0.001 0.000 0.269 206 S C -0.426 174.157 174.600 -0.029 0.000 1.154 206 S CA -0.272 57.913 58.200 -0.026 0.000 0.824 206 S CB 2.339 65.524 63.200 -0.025 0.000 1.118 206 S HN 0.400 nan 8.310 nan 0.000 0.462 207 G N 0.030 108.814 108.800 -0.026 0.000 2.353 207 G HA2 0.440 4.401 3.960 0.001 0.000 0.308 207 G HA3 0.440 4.401 3.960 0.001 0.000 0.308 207 G C -1.377 173.508 174.900 -0.025 0.000 1.418 207 G CA -0.289 44.795 45.100 -0.027 0.000 0.966 207 G HN 1.116 nan 8.290 nan 0.000 0.638 208 T N 0.505 115.045 114.554 -0.022 0.000 2.881 208 T HA 0.562 4.913 4.350 0.001 0.000 0.290 208 T C 0.162 174.850 174.700 -0.020 0.000 1.000 208 T CA 0.199 62.287 62.100 -0.020 0.000 0.978 208 T CB 1.480 70.340 68.868 -0.014 0.000 0.997 208 T HN 1.998 nan 8.240 nan 0.000 0.443 209 N N 2.600 121.286 118.700 -0.023 0.000 2.699 209 N HA -0.151 4.590 4.740 0.001 0.000 0.257 209 N C -1.012 174.487 175.510 -0.019 0.000 1.077 209 N CA 0.251 53.290 53.050 -0.018 0.000 0.702 209 N CB -1.259 37.222 38.487 -0.009 0.000 0.886 209 N HN 0.518 nan 8.380 nan 0.000 0.549 210 I N 0.996 121.542 120.570 -0.040 0.000 2.404 210 I HA 0.405 4.576 4.170 0.001 0.000 0.293 210 I C 0.620 176.687 176.117 -0.083 0.000 0.992 210 I CA -0.298 60.968 61.300 -0.057 0.000 1.149 210 I CB 1.388 39.348 38.000 -0.065 0.000 1.315 210 I HN 0.203 nan 8.210 nan 0.000 0.446 211 T N 6.443 120.932 114.554 -0.109 0.000 2.841 211 T HA 0.529 4.880 4.350 0.001 0.000 0.283 211 T C -0.925 173.607 174.700 -0.279 0.000 1.000 211 T CA -0.402 61.587 62.100 -0.185 0.000 0.977 211 T CB 1.670 70.435 68.868 -0.172 0.000 0.979 211 T HN 0.319 nan 8.240 nan 0.000 0.446 212 F N 2.434 122.147 119.950 -0.395 0.000 2.507 212 F HA 0.659 5.187 4.527 0.001 0.000 0.328 212 F C -0.243 175.336 175.800 -0.369 0.000 1.136 212 F CA -0.211 57.536 58.000 -0.422 0.000 0.930 212 F CB 1.772 40.577 39.000 -0.324 0.000 1.166 212 F HN 0.539 nan 8.300 nan 0.000 0.436 213 T N 3.240 117.351 114.554 -0.737 0.000 2.900 213 T HA 0.513 4.864 4.350 0.001 0.000 0.303 213 T C 0.210 174.619 174.700 -0.485 0.000 1.142 213 T CA 0.061 61.892 62.100 -0.448 0.000 1.007 213 T CB 1.285 69.949 68.868 -0.340 0.000 1.156 213 T HN 1.424 nan 8.240 nan 0.000 0.490 214 G N 1.463 110.117 108.800 -0.243 0.000 2.283 214 G HA2 -0.077 3.883 3.960 0.001 0.000 0.280 214 G HA3 -0.077 3.883 3.960 0.001 0.000 0.280 214 G C 0.464 175.248 174.900 -0.192 0.000 1.029 214 G CA 0.360 45.355 45.100 -0.175 0.000 0.840 214 G HN 1.078 nan 8.290 nan 0.000 0.505 215 G N -1.531 107.167 108.800 -0.170 0.000 2.434 215 G HA2 0.707 4.667 3.960 0.001 0.000 0.330 215 G HA3 0.707 4.667 3.960 0.001 0.000 0.330 215 G C -0.400 174.571 174.900 0.119 0.000 1.155 215 G CA 0.158 45.220 45.100 -0.063 0.000 0.917 215 G HN 0.575 nan 8.290 nan 0.000 0.493 216 T N -0.081 114.553 114.554 0.135 0.000 2.840 216 T HA 0.411 4.762 4.350 0.001 0.000 0.287 216 T C -0.788 173.992 174.700 0.135 0.000 0.991 216 T CA -0.238 61.929 62.100 0.112 0.000 0.964 216 T CB 0.938 69.843 68.868 0.061 0.000 0.954 216 T HN 0.554 nan 8.240 nan 0.000 0.438 217 c N 2.872 121.535 118.600 0.106 0.000 2.322 217 c HA 0.815 5.386 4.570 0.001 0.000 0.324 217 c C 0.538 174.648 174.090 0.033 0.000 1.249 217 c CA -0.763 55.609 56.329 0.072 0.000 1.453 217 c CB 0.339 42.873 42.510 0.040 0.000 2.145 217 c HN 0.851 nan 8.230 nan 0.000 0.466 218 S N 1.372 117.083 115.700 0.018 0.000 2.526 218 S HA 0.679 5.150 4.470 0.001 0.000 0.293 218 S C 0.767 175.355 174.600 -0.020 0.000 1.092 218 S CA 0.814 59.016 58.200 0.003 0.000 0.980 218 S CB 1.210 64.413 63.200 0.006 0.000 1.048 218 S HN 1.819 nan 8.310 nan 0.000 0.483 219 G N 2.730 111.518 108.800 -0.019 0.000 2.234 219 G HA2 -0.212 3.749 3.960 0.001 0.000 0.260 219 G HA3 -0.212 3.749 3.960 0.001 0.000 0.260 219 G C 0.709 175.580 174.900 -0.049 0.000 0.987 219 G CA 0.532 45.611 45.100 -0.035 0.000 0.625 219 G HN 1.251 nan 8.290 nan 0.000 0.532 220 G N -1.518 107.247 108.800 -0.058 0.000 2.773 220 G HA2 0.557 4.518 3.960 0.001 0.000 0.186 220 G HA3 0.557 4.518 3.960 0.001 0.000 0.186 220 G C 0.240 175.173 174.900 0.054 0.000 1.411 220 G CA 0.183 45.205 45.100 -0.130 0.000 1.054 220 G HN 0.525 nan 8.290 nan 0.000 0.579 221 H N -0.693 118.341 119.070 -0.061 0.000 2.581 221 H HA 0.423 4.979 4.556 0.001 0.000 0.275 221 H C 1.119 176.425 175.328 -0.037 0.000 1.126 221 H CA -0.182 55.842 56.048 -0.041 0.000 1.097 221 H CB 0.586 30.324 29.762 -0.039 0.000 1.626 221 H HN 0.969 nan 8.280 nan 0.000 0.565 222 G N 1.120 109.949 108.800 0.049 0.000 2.582 222 G HA2 -0.213 3.748 3.960 0.001 0.000 0.222 222 G HA3 -0.213 3.748 3.960 0.001 0.000 0.222 222 G C -1.068 173.796 174.900 -0.061 0.000 1.311 222 G CA -0.970 44.127 45.100 -0.005 0.000 0.915 222 G HN 0.123 nan 8.290 nan 0.000 0.528 223 L N 1.397 122.581 121.223 -0.063 0.000 2.283 223 L HA 0.565 4.906 4.340 0.001 0.000 0.281 223 L C 0.241 177.127 176.870 0.027 0.000 1.033 223 L CA -0.459 54.321 54.840 -0.101 0.000 0.848 223 L CB 1.414 43.410 42.059 -0.104 0.000 1.226 223 L HN 0.491 nan 8.230 nan 0.000 0.429 224 S N 3.870 119.554 115.700 -0.027 0.000 2.472 224 S HA 0.577 5.048 4.470 0.001 0.000 0.303 224 S C -0.195 174.402 174.600 -0.004 0.000 1.099 224 S CA -0.598 57.600 58.200 -0.002 0.000 1.077 224 S CB 1.882 65.058 63.200 -0.039 0.000 1.031 224 S HN 0.240 nan 8.310 nan 0.000 0.487 225 I N 3.322 123.906 120.570 0.024 0.000 2.325 225 I HA 0.571 4.742 4.170 0.001 0.000 0.291 225 I C 1.066 177.153 176.117 -0.050 0.000 1.019 225 I CA 0.708 62.001 61.300 -0.012 0.000 1.302 225 I CB -0.235 37.772 38.000 0.013 0.000 1.401 225 I HN 0.956 nan 8.210 nan 0.000 0.485 226 G N 5.226 113.991 108.800 -0.057 0.000 2.483 226 G HA2 -0.119 3.842 3.960 0.001 0.000 0.521 226 G HA3 -0.119 3.842 3.960 0.001 0.000 0.521 226 G C -0.288 174.555 174.900 -0.095 0.000 1.278 226 G CA -0.378 44.675 45.100 -0.079 0.000 0.965 226 G HN 0.862 nan 8.290 nan 0.000 0.504 227 S N -1.215 114.414 115.700 -0.118 0.000 2.560 227 S HA 0.484 4.955 4.470 0.001 0.000 0.284 227 S C 0.236 174.804 174.600 -0.052 0.000 1.327 227 S CA 0.103 58.230 58.200 -0.121 0.000 1.055 227 S CB 1.557 64.699 63.200 -0.096 0.000 0.868 227 S HN 1.678 nan 8.310 nan 0.000 0.506 228 V N 3.192 123.083 119.914 -0.039 0.000 2.398 228 V HA 0.838 4.958 4.120 0.001 0.000 0.286 228 V C 0.777 176.873 176.094 0.004 0.000 1.026 228 V CA 0.469 62.761 62.300 -0.015 0.000 0.868 228 V CB 0.287 32.103 31.823 -0.011 0.000 0.982 228 V HN 1.517 nan 8.190 nan 0.000 0.443 229 G N 2.987 111.791 108.800 0.007 0.000 2.428 229 G HA2 0.497 4.458 3.960 0.001 0.000 0.681 229 G HA3 0.497 4.458 3.960 0.001 0.000 0.681 229 G C 0.454 175.365 174.900 0.019 0.000 1.340 229 G CA -0.286 44.824 45.100 0.016 0.000 0.915 229 G HN 1.855 nan 8.290 nan 0.000 0.645 230 G N -0.696 108.116 108.800 0.019 0.000 2.168 230 G HA2 -0.218 3.743 3.960 0.001 0.000 0.263 230 G HA3 -0.218 3.743 3.960 0.001 0.000 0.263 230 G C 0.605 175.514 174.900 0.015 0.000 0.977 230 G CA 1.792 46.904 45.100 0.020 0.000 0.659 230 G HN 0.937 nan 8.290 nan 0.000 0.533 231 R N -0.457 120.048 120.500 0.009 0.000 2.810 231 R HA 0.641 4.981 4.340 0.001 0.000 0.245 231 R C 2.048 178.348 176.300 -0.001 0.000 1.168 231 R CA -0.047 56.054 56.100 0.002 0.000 1.096 231 R CB 0.560 30.858 30.300 -0.004 0.000 1.259 231 R HN 0.314 nan 8.270 nan 0.000 0.518 232 S N -0.868 114.828 115.700 -0.007 0.000 2.428 232 S HA -0.083 4.388 4.470 0.001 0.000 0.230 232 S C 0.439 175.033 174.600 -0.010 0.000 1.014 232 S CA 0.878 59.074 58.200 -0.008 0.000 0.957 232 S CB 0.052 63.246 63.200 -0.011 0.000 0.784 232 S HN 0.535 nan 8.310 nan 0.000 0.499 233 D N 0.936 121.327 120.400 -0.014 0.000 2.593 233 D HA 0.380 5.021 4.640 0.001 0.000 0.251 233 D C -0.997 175.295 176.300 -0.012 0.000 1.140 233 D CA -0.540 53.451 54.000 -0.015 0.000 0.855 233 D CB 1.001 41.787 40.800 -0.024 0.000 1.267 233 D HN 0.078 nan 8.370 nan 0.000 0.532 234 N N 2.421 121.116 118.700 -0.007 0.000 2.377 234 N HA 0.093 4.834 4.740 0.001 0.000 0.259 234 N C -0.833 174.675 175.510 -0.002 0.000 1.332 234 N CA -0.199 52.849 53.050 -0.004 0.000 0.877 234 N CB 1.367 39.856 38.487 0.002 0.000 1.299 234 N HN 0.232 nan 8.380 nan 0.000 0.501 235 T N 0.998 115.548 114.554 -0.006 0.000 2.772 235 T HA 0.388 4.738 4.350 0.001 0.000 0.288 235 T C 0.081 174.776 174.700 -0.009 0.000 0.994 235 T CA -0.319 61.779 62.100 -0.004 0.000 0.951 235 T CB 2.258 71.124 68.868 -0.003 0.000 0.933 235 T HN -0.247 nan 8.240 nan 0.000 0.447 236 V N 4.405 124.314 119.914 -0.008 0.000 2.384 236 V HA 0.593 4.714 4.120 0.001 0.000 0.287 236 V C 0.015 176.101 176.094 -0.012 0.000 1.020 236 V CA -0.697 61.594 62.300 -0.015 0.000 0.850 236 V CB 1.532 33.343 31.823 -0.019 0.000 0.987 236 V HN 0.738 nan 8.190 nan 0.000 0.436 237 K N 3.029 123.419 120.400 -0.017 0.000 2.535 237 K HA 0.542 4.862 4.320 0.001 0.000 0.250 237 K C -0.965 175.622 176.600 -0.023 0.000 0.948 237 K CA -0.316 55.962 56.287 -0.014 0.000 0.796 237 K CB 1.739 34.235 32.500 -0.007 0.000 1.216 237 K HN 0.730 nan 8.250 nan 0.000 0.432 238 T N 0.917 115.456 114.554 -0.026 0.000 2.702 238 T HA -0.098 4.253 4.350 0.001 0.000 0.487 238 T C -0.862 173.807 174.700 -0.053 0.000 0.797 238 T CA 0.320 62.400 62.100 -0.033 0.000 2.578 238 T CB -1.053 67.803 68.868 -0.021 0.000 1.695 238 T HN 0.294 nan 8.240 nan 0.000 0.564 239 V N 3.142 123.008 119.914 -0.080 0.000 2.709 239 V HA 0.734 4.854 4.120 0.001 0.000 0.308 239 V C 0.324 176.323 176.094 -0.158 0.000 1.062 239 V CA -0.714 61.512 62.300 -0.123 0.000 0.901 239 V CB 2.709 34.437 31.823 -0.157 0.000 1.003 239 V HN 0.803 nan 8.190 nan 0.000 0.425 240 T N 5.868 120.327 114.554 -0.159 0.000 2.809 240 T HA 0.679 5.030 4.350 0.001 0.000 0.284 240 T C -0.513 174.051 174.700 -0.227 0.000 0.992 240 T CA -0.110 61.883 62.100 -0.179 0.000 0.957 240 T CB 0.865 69.672 68.868 -0.102 0.000 0.942 240 T HN 0.406 nan 8.240 nan 0.000 0.439 241 I N 3.746 124.115 120.570 -0.335 0.000 2.411 241 I HA 0.516 4.686 4.170 0.001 0.000 0.284 241 I C 0.046 176.071 176.117 -0.153 0.000 1.012 241 I CA -0.394 60.732 61.300 -0.289 0.000 1.119 241 I CB 1.377 38.993 38.000 -0.640 0.000 1.261 241 I HN 0.691 nan 8.210 nan 0.000 0.448 242 S N 3.888 119.562 115.700 -0.042 0.000 2.579 242 S HA 0.490 4.960 4.470 0.001 0.000 0.272 242 S C -0.419 174.177 174.600 -0.008 0.000 1.141 242 S CA -0.903 57.279 58.200 -0.029 0.000 0.843 242 S CB 1.762 64.928 63.200 -0.056 0.000 1.122 242 S HN 0.626 nan 8.310 nan 0.000 0.468 243 N N 0.254 118.952 118.700 -0.004 0.000 2.714 243 N HA -0.131 4.610 4.740 0.001 0.000 0.253 243 N C -0.827 174.687 175.510 0.007 0.000 1.024 243 N CA 1.272 54.317 53.050 -0.007 0.000 0.726 243 N CB -1.764 36.707 38.487 -0.027 0.000 0.908 243 N HN 0.686 nan 8.380 nan 0.000 0.542 244 S N -0.222 115.505 115.700 0.046 0.000 2.599 244 S HA 0.541 5.011 4.470 0.001 0.000 0.287 244 S C 0.011 174.652 174.600 0.070 0.000 1.105 244 S CA -0.946 57.307 58.200 0.089 0.000 0.899 244 S CB 2.651 65.982 63.200 0.218 0.000 1.100 244 S HN 0.122 nan 8.310 nan 0.000 0.482 245 K N 1.542 121.987 120.400 0.074 0.000 2.274 245 K HA 0.581 4.901 4.320 0.001 0.000 0.262 245 K C -1.188 175.444 176.600 0.053 0.000 0.961 245 K CA -0.337 55.980 56.287 0.049 0.000 0.833 245 K CB 1.385 33.907 32.500 0.037 0.000 1.102 245 K HN 0.483 nan 8.250 nan 0.000 0.436 246 I N 3.336 123.926 120.570 0.032 0.000 2.382 246 I HA 0.298 4.469 4.170 0.001 0.000 0.286 246 I C -0.683 175.443 176.117 0.015 0.000 1.002 246 I CA -1.091 60.222 61.300 0.023 0.000 1.135 246 I CB 1.669 39.675 38.000 0.010 0.000 1.288 246 I HN 0.158 nan 8.210 nan 0.000 0.448 247 V N 5.271 125.194 119.914 0.016 0.000 2.735 247 V HA 0.392 4.513 4.120 0.001 0.000 0.310 247 V C 0.110 176.208 176.094 0.007 0.000 1.061 247 V CA -0.905 61.401 62.300 0.011 0.000 0.913 247 V CB 1.768 33.598 31.823 0.012 0.000 1.005 247 V HN 0.850 nan 8.190 nan 0.000 0.428 248 N N 1.666 120.368 118.700 0.004 0.000 2.714 248 N HA -0.166 4.575 4.740 0.001 0.000 0.252 248 N C -0.055 175.459 175.510 0.006 0.000 1.014 248 N CA 1.116 54.167 53.050 0.001 0.000 0.735 248 N CB -0.694 37.792 38.487 -0.002 0.000 0.924 248 N HN 0.747 nan 8.380 nan 0.000 0.540 249 S N -0.757 114.951 115.700 0.013 0.000 2.634 249 S HA 0.368 4.839 4.470 0.001 0.000 0.296 249 S C 0.826 175.448 174.600 0.036 0.000 1.104 249 S CA -0.827 57.394 58.200 0.034 0.000 0.920 249 S CB 2.247 65.466 63.200 0.032 0.000 1.111 249 S HN 0.028 nan 8.310 nan 0.000 0.493 250 D N 1.420 121.862 120.400 0.070 0.000 2.117 250 D HA 0.054 4.695 4.640 0.001 0.000 0.198 250 D C 0.132 176.441 176.300 0.016 0.000 0.982 250 D CA 1.361 55.365 54.000 0.007 0.000 0.828 250 D CB 0.108 40.855 40.800 -0.089 0.000 0.967 250 D HN 0.406 nan 8.370 nan 0.000 0.464 251 N N -1.262 117.470 118.700 0.053 0.000 2.405 251 N HA 0.435 5.176 4.740 0.001 0.000 0.285 251 N C 0.556 176.085 175.510 0.032 0.000 1.262 251 N CA -0.457 52.635 53.050 0.070 0.000 0.773 251 N CB 2.097 40.640 38.487 0.092 0.000 1.490 251 N HN 0.052 nan 8.380 nan 0.000 0.486 252 G N -0.003 108.802 108.800 0.009 0.000 2.543 252 G HA2 0.163 4.124 3.960 0.001 0.000 0.221 252 G HA3 0.163 4.124 3.960 0.001 0.000 0.221 252 G C -0.227 174.614 174.900 -0.099 0.000 1.902 252 G CA 0.103 45.181 45.100 -0.037 0.000 0.838 252 G HN 0.324 nan 8.290 nan 0.000 0.650 253 V N 1.383 121.167 119.914 -0.217 0.000 2.488 253 V HA 0.531 4.652 4.120 0.001 0.000 0.277 253 V C 0.184 176.069 176.094 -0.349 0.000 1.046 253 V CA -0.172 61.831 62.300 -0.495 0.000 0.986 253 V CB 0.940 32.264 31.823 -0.831 0.000 0.989 253 V HN 0.501 nan 8.190 nan 0.000 0.475 254 R N 5.028 125.362 120.500 -0.277 0.000 2.564 254 R HA 0.701 5.042 4.340 0.001 0.000 0.284 254 R C -1.741 174.495 176.300 -0.106 0.000 1.031 254 R CA -0.602 55.407 56.100 -0.152 0.000 0.904 254 R CB 1.602 31.857 30.300 -0.075 0.000 1.199 254 R HN 0.698 nan 8.270 nan 0.000 0.443 255 I N 4.875 125.380 120.570 -0.108 0.000 2.466 255 I HA 0.368 4.539 4.170 0.001 0.000 0.289 255 I C -0.859 175.199 176.117 -0.099 0.000 1.026 255 I CA -0.828 60.431 61.300 -0.069 0.000 1.078 255 I CB 2.073 40.053 38.000 -0.034 0.000 1.249 255 I HN 0.560 nan 8.210 nan 0.000 0.429 256 K N 3.646 123.960 120.400 -0.145 0.000 2.443 256 K HA 0.748 5.069 4.320 0.001 0.000 0.252 256 K C -0.866 175.651 176.600 -0.139 0.000 0.933 256 K CA -0.669 55.478 56.287 -0.234 0.000 0.792 256 K CB 2.313 34.436 32.500 -0.628 0.000 1.185 256 K HN 0.597 nan 8.250 nan 0.000 0.425 257 T N -1.589 112.942 114.554 -0.039 0.000 2.907 257 T HA 0.401 4.751 4.350 0.001 0.000 0.292 257 T C -0.227 174.518 174.700 0.075 0.000 1.043 257 T CA -0.800 61.306 62.100 0.011 0.000 1.003 257 T CB 1.508 70.392 68.868 0.028 0.000 1.084 257 T HN 0.278 nan 8.240 nan 0.000 0.483 258 V N 2.850 122.806 119.914 0.070 0.000 2.530 258 V HA 0.363 4.484 4.120 0.001 0.000 0.282 258 V C 1.119 177.262 176.094 0.081 0.000 1.048 258 V CA -0.519 61.842 62.300 0.101 0.000 0.997 258 V CB 1.226 33.093 31.823 0.074 0.000 0.987 258 V HN 1.132 nan 8.190 nan 0.000 0.477 259 S N 4.228 119.981 115.700 0.088 0.000 2.544 259 S HA 0.331 4.802 4.470 0.001 0.000 0.290 259 S C 1.386 176.010 174.600 0.040 0.000 1.276 259 S CA 0.639 58.872 58.200 0.056 0.000 1.075 259 S CB -0.308 62.919 63.200 0.045 0.000 0.849 259 S HN 1.877 nan 8.310 nan 0.000 0.494 260 G N 2.969 111.788 108.800 0.030 0.000 2.184 260 G HA2 -0.178 3.783 3.960 0.001 0.000 0.264 260 G HA3 -0.178 3.783 3.960 0.001 0.000 0.264 260 G C 0.332 175.246 174.900 0.023 0.000 0.975 260 G CA 0.291 45.405 45.100 0.023 0.000 0.642 260 G HN 1.364 nan 8.290 nan 0.000 0.536 261 A N -0.420 122.417 122.820 0.028 0.000 2.246 261 A HA 0.917 5.238 4.320 0.001 0.000 0.291 261 A C 0.701 178.298 177.584 0.020 0.000 1.103 261 A CA 0.893 52.945 52.037 0.025 0.000 0.844 261 A CB 0.712 19.730 19.000 0.030 0.000 1.136 261 A HN 1.760 nan 8.150 nan 0.000 0.500 262 T N -2.456 112.109 114.554 0.017 0.000 2.887 262 T HA 0.814 5.164 4.350 0.001 0.000 0.288 262 T C 0.006 174.714 174.700 0.014 0.000 1.021 262 T CA 0.086 62.195 62.100 0.015 0.000 1.000 262 T CB 1.613 70.488 68.868 0.012 0.000 1.034 262 T HN 2.254 nan 8.240 nan 0.000 0.467 263 G N 0.228 109.037 108.800 0.014 0.000 2.360 263 G HA2 0.515 4.476 3.960 0.001 0.000 0.276 263 G HA3 0.515 4.476 3.960 0.001 0.000 0.276 263 G C -1.311 173.599 174.900 0.017 0.000 1.256 263 G CA -0.187 44.921 45.100 0.013 0.000 0.890 263 G HN 1.247 nan 8.290 nan 0.000 0.486 264 S N -1.810 113.900 115.700 0.018 0.000 2.542 264 S HA 0.584 5.055 4.470 0.001 0.000 0.276 264 S C -1.672 172.942 174.600 0.024 0.000 1.148 264 S CA -0.333 57.883 58.200 0.025 0.000 0.886 264 S CB 1.746 64.959 63.200 0.023 0.000 1.109 264 S HN 1.357 nan 8.310 nan 0.000 0.458 265 V N 4.276 124.213 119.914 0.037 0.000 2.409 265 V HA 0.750 4.871 4.120 0.001 0.000 0.290 265 V C -0.413 175.709 176.094 0.045 0.000 1.017 265 V CA -0.466 61.853 62.300 0.032 0.000 0.841 265 V CB 1.033 32.878 31.823 0.037 0.000 1.003 265 V HN 0.921 nan 8.190 nan 0.000 0.426 266 S N 2.075 117.791 115.700 0.027 0.000 2.546 266 S HA 0.790 5.260 4.470 0.001 0.000 0.274 266 S C 0.398 175.004 174.600 0.011 0.000 1.121 266 S CA -0.174 58.046 58.200 0.034 0.000 0.887 266 S CB 1.905 65.130 63.200 0.041 0.000 1.094 266 S HN 2.152 nan 8.310 nan 0.000 0.474 267 G N 0.471 109.279 108.800 0.013 0.000 2.272 267 G HA2 -0.154 3.807 3.960 0.001 0.000 0.280 267 G HA3 -0.154 3.807 3.960 0.001 0.000 0.280 267 G C -0.243 174.636 174.900 -0.035 0.000 1.067 267 G CA 0.018 45.115 45.100 -0.004 0.000 0.902 267 G HN 1.250 nan 8.290 nan 0.000 0.500 268 V N 0.489 120.374 119.914 -0.048 0.000 2.427 268 V HA 0.706 4.826 4.120 0.001 0.000 0.286 268 V C 0.543 176.580 176.094 -0.094 0.000 1.034 268 V CA -0.015 62.231 62.300 -0.090 0.000 0.893 268 V CB 1.865 33.643 31.823 -0.074 0.000 0.982 268 V HN 0.378 nan 8.190 nan 0.000 0.452 269 T N 4.963 119.432 114.554 -0.143 0.000 2.809 269 T HA 0.544 4.895 4.350 0.001 0.000 0.284 269 T C -1.051 173.527 174.700 -0.204 0.000 0.992 269 T CA -0.258 61.772 62.100 -0.117 0.000 0.957 269 T CB 0.613 69.430 68.868 -0.084 0.000 0.942 269 T HN 0.404 nan 8.240 nan 0.000 0.439 270 Y N 2.369 122.559 120.300 -0.185 0.000 2.335 270 Y HA 0.538 5.089 4.550 0.001 0.000 0.339 270 Y C 0.766 176.564 175.900 -0.170 0.000 0.987 270 Y CA -0.583 57.408 58.100 -0.181 0.000 1.140 270 Y CB 1.415 39.729 38.460 -0.243 0.000 1.173 270 Y HN 0.674 nan 8.280 nan 0.000 0.486 271 S N 0.914 116.617 115.700 0.006 0.000 2.572 271 S HA 0.610 5.081 4.470 0.001 0.000 0.274 271 S C 0.090 174.684 174.600 -0.010 0.000 1.150 271 S CA -0.535 57.653 58.200 -0.020 0.000 0.944 271 S CB 1.499 64.680 63.200 -0.031 0.000 1.071 271 S HN 1.433 nan 8.310 nan 0.000 0.479 272 G N 2.157 110.948 108.800 -0.015 0.000 2.298 272 G HA2 -0.158 3.803 3.960 0.001 0.000 0.287 272 G HA3 -0.158 3.803 3.960 0.001 0.000 0.287 272 G C -0.238 174.664 174.900 0.003 0.000 1.075 272 G CA 0.073 45.168 45.100 -0.008 0.000 0.960 272 G HN 0.862 nan 8.290 nan 0.000 0.502 273 I N 1.674 122.245 120.570 0.001 0.000 2.321 273 I HA 0.406 4.577 4.170 0.001 0.000 0.291 273 I C 0.962 177.076 176.117 -0.005 0.000 0.998 273 I CA -0.311 60.996 61.300 0.012 0.000 1.227 273 I CB 0.853 38.867 38.000 0.023 0.000 1.368 273 I HN 0.337 nan 8.210 nan 0.000 0.466 274 T N 5.649 120.206 114.554 0.005 0.000 2.829 274 T HA 0.755 5.106 4.350 0.001 0.000 0.282 274 T C -0.378 174.323 174.700 0.002 0.000 0.990 274 T CA -0.743 61.358 62.100 0.001 0.000 1.028 274 T CB 1.448 70.319 68.868 0.006 0.000 0.951 274 T HN 0.353 nan 8.240 nan 0.000 0.460 275 L N 2.500 123.721 121.223 -0.003 0.000 2.329 275 L HA 0.703 5.044 4.340 0.001 0.000 0.279 275 L C 0.209 177.080 176.870 0.001 0.000 1.014 275 L CA -0.908 53.930 54.840 -0.003 0.000 0.814 275 L CB 2.030 44.083 42.059 -0.009 0.000 1.257 275 L HN 0.744 nan 8.230 nan 0.000 0.424 276 S N 3.189 118.891 115.700 0.003 0.000 2.733 276 S HA 0.270 4.741 4.470 0.001 0.000 0.294 276 S C -0.078 174.523 174.600 0.001 0.000 1.149 276 S CA -0.574 57.627 58.200 0.003 0.000 1.034 276 S CB 0.573 63.776 63.200 0.005 0.000 1.015 276 S HN 0.820 nan 8.310 nan 0.000 0.486 277 N N 3.906 122.606 118.700 -0.001 0.000 2.696 277 N HA -0.139 4.601 4.740 0.001 0.000 0.256 277 N C -0.606 174.900 175.510 -0.006 0.000 1.031 277 N CA 0.204 53.251 53.050 -0.005 0.000 0.730 277 N CB -0.652 37.832 38.487 -0.004 0.000 0.894 277 N HN 0.518 nan 8.380 nan 0.000 0.544 278 I N 1.216 121.782 120.570 -0.007 0.000 2.441 278 I HA 0.100 4.270 4.170 0.001 0.000 0.287 278 I C 1.730 177.831 176.117 -0.027 0.000 1.049 278 I CA 0.158 61.453 61.300 -0.008 0.000 1.381 278 I CB 0.937 38.938 38.000 0.003 0.000 1.409 278 I HN 0.336 nan 8.210 nan 0.000 0.523 279 A N 6.969 129.767 122.820 -0.037 0.000 1.935 279 A HA -0.001 4.320 4.320 0.001 0.000 0.214 279 A C 1.929 179.438 177.584 -0.125 0.000 1.178 279 A CA 0.944 52.942 52.037 -0.065 0.000 0.640 279 A CB 0.132 19.101 19.000 -0.053 0.000 0.825 279 A HN 0.755 nan 8.150 nan 0.000 0.447 280 K N -2.692 117.615 120.400 -0.155 0.000 2.313 280 K HA 0.267 4.587 4.320 0.001 0.000 0.215 280 K C -0.874 175.413 176.600 -0.521 0.000 1.109 280 K CA 0.422 56.497 56.287 -0.354 0.000 0.895 280 K CB 0.387 32.708 32.500 -0.299 0.000 1.234 280 K HN 0.352 nan 8.250 nan 0.000 0.463 281 Y N -0.209 120.089 120.300 -0.004 0.000 2.361 281 Y HA 0.247 4.798 4.550 0.001 0.000 0.328 281 Y C 0.894 176.797 175.900 0.005 0.000 1.044 281 Y CA -0.887 57.225 58.100 0.020 0.000 1.085 281 Y CB 1.849 40.346 38.460 0.062 0.000 1.194 281 Y HN 0.181 nan 8.280 nan 0.000 0.438 282 G N 3.026 111.919 108.800 0.155 0.000 2.459 282 G HA2 -0.105 3.856 3.960 0.001 0.000 0.217 282 G HA3 -0.105 3.856 3.960 0.001 0.000 0.217 282 G C 0.305 175.226 174.900 0.035 0.000 1.183 282 G CA 0.865 46.008 45.100 0.071 0.000 0.776 282 G HN 0.514 nan 8.290 nan 0.000 0.552 283 I N -0.534 120.080 120.570 0.073 0.000 2.499 283 I HA 0.498 4.669 4.170 0.001 0.000 0.288 283 I C -1.395 174.756 176.117 0.055 0.000 1.048 283 I CA -0.777 60.517 61.300 -0.010 0.000 1.062 283 I CB 2.916 40.886 38.000 -0.050 0.000 1.238 283 I HN -0.067 nan 8.210 nan 0.000 0.426 284 V N 8.109 127.997 119.914 -0.044 0.000 2.569 284 V HA 0.596 4.716 4.120 0.001 0.000 0.301 284 V C -1.207 174.815 176.094 -0.121 0.000 1.044 284 V CA -0.190 62.029 62.300 -0.135 0.000 0.874 284 V CB 1.917 33.536 31.823 -0.339 0.000 1.002 284 V HN 0.581 nan 8.190 nan 0.000 0.424 285 I N 7.364 127.868 120.570 -0.109 0.000 2.439 285 I HA 0.583 4.754 4.170 0.001 0.000 0.283 285 I C -0.520 175.530 176.117 -0.111 0.000 1.023 285 I CA -0.252 61.021 61.300 -0.044 0.000 1.100 285 I CB 1.753 39.824 38.000 0.118 0.000 1.238 285 I HN 0.804 nan 8.210 nan 0.000 0.445 286 E N 5.315 125.472 120.200 -0.072 0.000 2.343 286 E HA 0.407 4.758 4.350 0.001 0.000 0.278 286 E C -1.298 175.325 176.600 0.039 0.000 0.910 286 E CA -0.881 55.480 56.400 -0.065 0.000 0.757 286 E CB 1.859 31.520 29.700 -0.065 0.000 1.218 286 E HN 0.484 nan 8.360 nan 0.000 0.435 287 Q N 1.324 121.144 119.800 0.034 0.000 2.206 287 Q HA 0.086 4.426 4.340 0.001 0.000 0.265 287 Q C -0.579 175.469 176.000 0.080 0.000 0.866 287 Q CA -0.009 55.828 55.803 0.057 0.000 1.073 287 Q CB 0.369 29.125 28.738 0.029 0.000 1.165 287 Q HN 0.558 nan 8.270 nan 0.000 0.465 288 D N -1.392 119.087 120.400 0.131 0.000 2.599 288 D HA -0.021 4.620 4.640 0.001 0.000 0.249 288 D C -0.613 175.746 176.300 0.098 0.000 1.313 288 D CA -0.468 53.588 54.000 0.093 0.000 0.815 288 D CB -0.235 40.595 40.800 0.050 0.000 1.077 288 D HN -0.010 nan 8.370 nan 0.000 0.492 289 Y N 1.667 121.979 120.300 0.020 0.000 2.402 289 Y HA 0.337 4.888 4.550 0.001 0.000 0.333 289 Y C 0.513 176.428 175.900 0.024 0.000 1.076 289 Y CA -0.035 58.081 58.100 0.026 0.000 1.299 289 Y CB 0.924 39.400 38.460 0.025 0.000 1.197 289 Y HN 0.005 nan 8.280 nan 0.000 0.517 290 E N 3.946 124.166 120.200 0.034 0.000 2.260 290 E HA 0.218 4.569 4.350 0.001 0.000 0.266 290 E C -0.733 175.885 176.600 0.029 0.000 0.887 290 E CA -0.521 55.901 56.400 0.037 0.000 0.777 290 E CB 0.544 30.247 29.700 0.006 0.000 1.205 290 E HN 0.718 nan 8.360 nan 0.000 0.414 291 N N 3.140 121.876 118.700 0.061 0.000 2.721 291 N HA -0.239 4.502 4.740 0.001 0.000 0.249 291 N C 0.592 176.149 175.510 0.080 0.000 1.072 291 N CA 1.426 54.512 53.050 0.059 0.000 0.710 291 N CB -1.270 37.237 38.487 0.034 0.000 0.993 291 N HN 0.983 nan 8.380 nan 0.000 0.547 292 G N -1.713 107.177 108.800 0.150 0.000 2.184 292 G HA2 -0.311 3.650 3.960 0.001 0.000 0.264 292 G HA3 -0.311 3.650 3.960 0.001 0.000 0.264 292 G C 0.017 175.013 174.900 0.161 0.000 0.975 292 G CA 0.842 46.083 45.100 0.234 0.000 0.642 292 G HN 1.297 nan 8.290 nan 0.000 0.536 293 S N -0.779 114.861 115.700 -0.100 0.000 2.569 293 S HA 0.783 5.253 4.470 0.001 0.000 0.280 293 S C -3.235 170.993 174.600 -0.621 0.000 1.111 293 S CA -1.725 56.254 58.200 -0.369 0.000 0.887 293 S CB 3.189 66.305 63.200 -0.141 0.000 1.095 293 S HN 0.080 nan 8.310 nan 0.000 0.476 294 P HA 0.217 nan 4.420 nan 0.000 0.271 294 P C 0.994 178.177 177.300 -0.196 0.000 1.216 294 P CA -0.302 62.504 63.100 -0.491 0.000 0.771 294 P CB 0.574 32.111 31.700 -0.272 0.000 0.864 295 T N -0.848 113.638 114.554 -0.112 0.000 3.054 295 T HA 0.197 4.548 4.350 0.001 0.000 0.259 295 T C 1.398 176.092 174.700 -0.010 0.000 1.092 295 T CA 0.825 62.896 62.100 -0.048 0.000 1.121 295 T CB -0.827 68.025 68.868 -0.025 0.000 0.912 295 T HN 0.602 nan 8.240 nan 0.000 0.489 296 G N 0.565 109.376 108.800 0.018 0.000 2.175 296 G HA2 -0.183 3.777 3.960 0.001 0.000 0.244 296 G HA3 -0.183 3.777 3.960 0.001 0.000 0.244 296 G C 0.176 175.107 174.900 0.052 0.000 0.982 296 G CA 0.167 45.304 45.100 0.062 0.000 0.641 296 G HN 0.803 nan 8.290 nan 0.000 0.527 297 T N 3.231 117.802 114.554 0.029 0.000 2.906 297 T HA 0.581 4.931 4.350 0.001 0.000 0.302 297 T C -2.618 172.091 174.700 0.014 0.000 1.002 297 T CA -0.804 61.307 62.100 0.018 0.000 0.988 297 T CB 3.171 72.046 68.868 0.011 0.000 0.972 297 T HN 0.175 nan 8.240 nan 0.000 0.447 298 P HA 0.327 nan 4.420 nan 0.000 0.277 298 P C -0.176 177.127 177.300 0.004 0.000 1.240 298 P CA -0.281 62.821 63.100 0.003 0.000 0.798 298 P CB 0.781 32.469 31.700 -0.020 0.000 0.979 299 T N -1.681 112.880 114.554 0.012 0.000 2.927 299 T HA 0.391 4.742 4.350 0.001 0.000 0.286 299 T C 0.758 175.462 174.700 0.007 0.000 1.040 299 T CA -0.644 61.461 62.100 0.009 0.000 1.010 299 T CB 0.722 69.600 68.868 0.016 0.000 1.177 299 T HN 0.406 nan 8.240 nan 0.000 0.546 300 N N -1.252 117.450 118.700 0.004 0.000 2.187 300 N HA 0.222 4.963 4.740 0.001 0.000 0.212 300 N C 1.399 176.914 175.510 0.007 0.000 1.152 300 N CA 0.025 53.076 53.050 0.001 0.000 0.872 300 N CB -0.043 38.439 38.487 -0.009 0.000 1.025 300 N HN 0.798 nan 8.380 nan 0.000 0.514 301 G N -0.508 108.300 108.800 0.013 0.000 2.880 301 G HA2 0.142 4.103 3.960 0.001 0.000 0.209 301 G HA3 0.142 4.103 3.960 0.001 0.000 0.209 301 G C -0.182 174.729 174.900 0.019 0.000 1.157 301 G CA 0.084 45.192 45.100 0.014 0.000 0.779 301 G HN 0.180 nan 8.290 nan 0.000 0.539 302 V N 3.037 122.966 119.914 0.025 0.000 2.271 302 V HA 0.252 4.373 4.120 0.001 0.000 0.259 302 V C -2.218 173.902 176.094 0.043 0.000 1.030 302 V CA -1.826 60.493 62.300 0.031 0.000 0.957 302 V CB 1.074 32.915 31.823 0.031 0.000 1.186 302 V HN 0.044 nan 8.190 nan 0.000 0.471 303 P HA 0.175 nan 4.420 nan 0.000 0.265 303 P C -0.374 176.985 177.300 0.099 0.000 1.193 303 P CA 0.335 63.471 63.100 0.059 0.000 0.765 303 P CB 1.143 32.870 31.700 0.045 0.000 0.823 304 I N 3.064 123.731 120.570 0.162 0.000 2.330 304 I HA 0.257 4.428 4.170 0.001 0.000 0.286 304 I C 0.856 177.214 176.117 0.402 0.000 1.025 304 I CA -0.144 61.314 61.300 0.262 0.000 1.197 304 I CB 1.067 39.281 38.000 0.357 0.000 1.358 304 I HN 0.333 nan 8.210 nan 0.000 0.467 305 T N 1.002 115.719 114.554 0.271 0.000 2.916 305 T HA 0.636 4.986 4.350 0.001 0.000 0.292 305 T C 0.648 175.472 174.700 0.206 0.000 1.055 305 T CA -0.306 61.959 62.100 0.274 0.000 1.009 305 T CB 1.871 70.829 68.868 0.151 0.000 1.118 305 T HN 0.917 nan 8.240 nan 0.000 0.497 306 G N 0.798 109.736 108.800 0.230 0.000 2.323 306 G HA2 -0.160 3.801 3.960 0.001 0.000 0.292 306 G HA3 -0.160 3.801 3.960 0.001 0.000 0.292 306 G C -0.243 174.694 174.900 0.062 0.000 1.040 306 G CA 0.275 45.459 45.100 0.140 0.000 0.942 306 G HN 1.151 nan 8.290 nan 0.000 0.506 307 L N 1.201 122.417 121.223 -0.013 0.000 2.265 307 L HA 0.723 5.064 4.340 0.001 0.000 0.288 307 L C 0.334 177.146 176.870 -0.096 0.000 1.058 307 L CA -0.115 54.578 54.840 -0.245 0.000 0.809 307 L CB 1.360 42.917 42.059 -0.838 0.000 1.179 307 L HN 0.097 nan 8.230 nan 0.000 0.429 308 T N 6.389 120.903 114.554 -0.066 0.000 2.770 308 T HA 0.585 4.936 4.350 0.001 0.000 0.283 308 T C -0.649 173.957 174.700 -0.156 0.000 0.988 308 T CA -0.273 61.811 62.100 -0.026 0.000 0.957 308 T CB 0.938 69.806 68.868 -0.001 0.000 0.930 308 T HN 0.309 nan 8.240 nan 0.000 0.443 309 L N 2.832 123.861 121.223 -0.322 0.000 2.313 309 L HA 0.669 5.009 4.340 0.001 0.000 0.283 309 L C 0.086 176.812 176.870 -0.240 0.000 1.013 309 L CA -0.127 54.417 54.840 -0.493 0.000 0.816 309 L CB 1.995 43.307 42.059 -1.245 0.000 1.236 309 L HN 0.613 nan 8.230 nan 0.000 0.419 310 S N 3.310 118.919 115.700 -0.151 0.000 2.672 310 S HA 0.525 4.995 4.470 0.001 0.000 0.291 310 S C -0.854 173.708 174.600 -0.064 0.000 1.145 310 S CA -0.686 57.472 58.200 -0.069 0.000 1.013 310 S CB 0.329 63.510 63.200 -0.032 0.000 1.017 310 S HN 0.555 nan 8.310 nan 0.000 0.487 311 K N 3.114 123.486 120.400 -0.046 0.000 3.939 311 K HA -0.114 4.207 4.320 0.001 0.000 0.281 311 K C -0.701 175.869 176.600 -0.051 0.000 0.981 311 K CA 0.556 56.823 56.287 -0.033 0.000 0.833 311 K CB -1.299 31.191 32.500 -0.017 0.000 1.501 311 K HN 0.500 nan 8.250 nan 0.000 0.445 312 I N 2.004 122.526 120.570 -0.080 0.000 2.328 312 I HA 0.206 4.377 4.170 0.001 0.000 0.287 312 I C 0.864 176.947 176.117 -0.057 0.000 1.012 312 I CA -0.119 61.125 61.300 -0.094 0.000 1.195 312 I CB 0.848 38.732 38.000 -0.192 0.000 1.350 312 I HN 0.351 nan 8.210 nan 0.000 0.464 313 T N 1.776 116.309 114.554 -0.034 0.000 2.906 313 T HA 0.951 5.301 4.350 0.001 0.000 0.295 313 T C -0.065 174.629 174.700 -0.010 0.000 1.061 313 T CA -0.564 61.527 62.100 -0.015 0.000 1.000 313 T CB 2.842 71.707 68.868 -0.006 0.000 1.103 313 T HN 1.053 nan 8.240 nan 0.000 0.486 314 G N 0.986 109.785 108.800 -0.002 0.000 2.320 314 G HA2 0.419 4.379 3.960 0.001 0.000 0.274 314 G HA3 0.419 4.379 3.960 0.001 0.000 0.274 314 G C -0.906 173.996 174.900 0.005 0.000 1.324 314 G CA -0.319 44.782 45.100 0.001 0.000 0.957 314 G HN 1.733 nan 8.290 nan 0.000 0.481 315 S N -0.963 114.739 115.700 0.004 0.000 2.454 315 S HA 0.779 5.250 4.470 0.001 0.000 0.306 315 S C -0.395 174.206 174.600 0.002 0.000 1.100 315 S CA -0.653 57.549 58.200 0.004 0.000 1.087 315 S CB 1.906 65.108 63.200 0.002 0.000 1.019 315 S HN 1.319 nan 8.310 nan 0.000 0.480 316 V N 2.379 122.295 119.914 0.003 0.000 2.547 316 V HA 0.734 4.855 4.120 0.001 0.000 0.299 316 V C 0.851 176.937 176.094 -0.014 0.000 1.040 316 V CA -0.795 61.502 62.300 -0.005 0.000 0.913 316 V CB 1.412 33.236 31.823 0.001 0.000 0.992 316 V HN 1.208 nan 8.190 nan 0.000 0.449 317 A N 2.935 125.740 122.820 -0.025 0.000 2.483 317 A HA 0.294 4.615 4.320 0.001 0.000 0.238 317 A C 1.579 179.143 177.584 -0.034 0.000 1.070 317 A CA 0.480 52.500 52.037 -0.029 0.000 0.770 317 A CB 0.133 19.111 19.000 -0.036 0.000 1.008 317 A HN 1.309 nan 8.150 nan 0.000 0.497 318 S N 0.871 116.554 115.700 -0.028 0.000 2.419 318 S HA -0.188 4.282 4.470 0.001 0.000 0.235 318 S C 1.598 176.174 174.600 -0.040 0.000 1.019 318 S CA 1.595 59.779 58.200 -0.027 0.000 0.982 318 S CB -0.680 62.508 63.200 -0.020 0.000 0.789 318 S HN 1.460 nan 8.310 nan 0.000 0.490 319 S N 0.792 116.461 115.700 -0.051 0.000 2.558 319 S HA 0.386 4.857 4.470 0.001 0.000 0.217 319 S C 1.067 175.605 174.600 -0.104 0.000 0.975 319 S CA -0.088 58.071 58.200 -0.068 0.000 0.912 319 S CB -0.508 62.654 63.200 -0.063 0.000 0.776 319 S HN 0.671 nan 8.310 nan 0.000 0.526 320 G N 0.436 109.172 108.800 -0.107 0.000 2.543 320 G HA2 0.533 4.494 3.960 0.001 0.000 0.290 320 G HA3 0.533 4.494 3.960 0.001 0.000 0.290 320 G C -0.929 173.889 174.900 -0.137 0.000 1.310 320 G CA -0.501 44.502 45.100 -0.161 0.000 1.025 320 G HN 0.273 nan 8.290 nan 0.000 0.502 321 T N 0.392 114.849 114.554 -0.162 0.000 2.841 321 T HA 0.260 4.610 4.350 0.001 0.000 0.283 321 T C 0.907 175.664 174.700 0.095 0.000 1.000 321 T CA -0.647 61.438 62.100 -0.024 0.000 0.977 321 T CB 1.845 70.720 68.868 0.011 0.000 0.979 321 T HN 0.377 nan 8.240 nan 0.000 0.446 322 N N 1.345 120.109 118.700 0.107 0.000 2.028 322 N HA -0.021 4.719 4.740 0.001 0.000 0.194 322 N C 0.356 175.978 175.510 0.185 0.000 1.050 322 N CA 1.034 54.156 53.050 0.120 0.000 0.848 322 N CB 0.035 38.580 38.487 0.097 0.000 1.038 322 N HN 0.374 nan 8.380 nan 0.000 0.423 323 V N 0.045 120.094 119.914 0.225 0.000 2.686 323 V HA 0.280 4.401 4.120 0.001 0.000 0.306 323 V C -1.572 174.714 176.094 0.321 0.000 1.065 323 V CA -0.871 61.586 62.300 0.262 0.000 0.894 323 V CB 2.284 34.264 31.823 0.262 0.000 1.004 323 V HN 0.195 nan 8.190 nan 0.000 0.424 324 Y N 5.661 126.017 120.300 0.093 0.000 2.327 324 Y HA 0.716 5.267 4.550 0.001 0.000 0.325 324 Y C -0.931 174.961 175.900 -0.013 0.000 0.999 324 Y CA -1.471 56.627 58.100 -0.003 0.000 1.195 324 Y CB 1.498 39.837 38.460 -0.202 0.000 1.132 324 Y HN 0.579 nan 8.280 nan 0.000 0.455 325 I N 7.920 128.364 120.570 -0.210 0.000 2.411 325 I HA 0.303 4.474 4.170 0.001 0.000 0.284 325 I C -1.240 174.654 176.117 -0.372 0.000 1.012 325 I CA -0.772 60.401 61.300 -0.212 0.000 1.119 325 I CB 1.706 39.692 38.000 -0.023 0.000 1.261 325 I HN 0.484 nan 8.210 nan 0.000 0.448 326 L N 7.672 128.614 121.223 -0.468 0.000 2.387 326 L HA 0.491 4.832 4.340 0.001 0.000 0.259 326 L C -0.746 176.020 176.870 -0.173 0.000 1.050 326 L CA 0.102 54.728 54.840 -0.357 0.000 0.922 326 L CB 0.457 42.230 42.059 -0.478 0.000 1.280 326 L HN 0.600 nan 8.230 nan 0.000 0.449 327 c N 3.104 121.619 118.600 -0.142 0.000 2.358 327 c HA 0.837 5.407 4.570 0.001 0.000 0.342 327 c C 1.067 175.099 174.090 -0.097 0.000 1.234 327 c CA -0.747 55.516 56.329 -0.110 0.000 1.969 327 c CB 0.803 43.203 42.510 -0.183 0.000 2.346 327 c HN 0.869 nan 8.230 nan 0.000 0.525 328 A N 2.899 125.679 122.820 -0.066 0.000 2.366 328 A HA 0.472 4.793 4.320 0.001 0.000 0.249 328 A C 0.524 178.063 177.584 -0.075 0.000 1.084 328 A CA -0.017 51.987 52.037 -0.055 0.000 0.794 328 A CB 0.091 19.072 19.000 -0.032 0.000 1.034 328 A HN 0.910 nan 8.150 nan 0.000 0.491 329 S N 0.071 115.732 115.700 -0.065 0.000 2.563 329 S HA 0.370 4.841 4.470 0.001 0.000 0.294 329 S C 1.510 176.068 174.600 -0.069 0.000 1.279 329 S CA 0.956 59.113 58.200 -0.072 0.000 1.069 329 S CB 0.228 63.395 63.200 -0.055 0.000 0.828 329 S HN 2.180 nan 8.310 nan 0.000 0.497 330 G N 2.249 110.997 108.800 -0.087 0.000 2.220 330 G HA2 -0.318 3.643 3.960 0.001 0.000 0.269 330 G HA3 -0.318 3.643 3.960 0.001 0.000 0.269 330 G C 0.736 175.592 174.900 -0.073 0.000 0.977 330 G CA 0.390 45.444 45.100 -0.076 0.000 0.634 330 G HN 1.127 nan 8.290 nan 0.000 0.539 331 A N -1.200 121.575 122.820 -0.077 0.000 2.275 331 A HA 0.559 4.880 4.320 0.001 0.000 0.212 331 A C 0.907 178.466 177.584 -0.041 0.000 1.201 331 A CA 1.258 53.269 52.037 -0.045 0.000 0.843 331 A CB 0.110 19.095 19.000 -0.026 0.000 0.873 331 A HN 0.960 nan 8.150 nan 0.000 0.492 332 c N 0.491 119.008 118.600 -0.137 0.000 2.431 332 c HA 0.754 5.324 4.570 0.001 0.000 0.321 332 c C 0.031 173.896 174.090 -0.375 0.000 1.202 332 c CA -0.407 55.788 56.329 -0.223 0.000 1.398 332 c CB 0.702 42.918 42.510 -0.490 0.000 2.047 332 c HN 0.568 nan 8.230 nan 0.000 0.465 333 S N 1.602 117.174 115.700 -0.213 0.000 2.588 333 S HA 0.693 5.164 4.470 0.001 0.000 0.269 333 S C -0.699 173.952 174.600 0.084 0.000 1.157 333 S CA -0.596 57.514 58.200 -0.151 0.000 0.824 333 S CB 0.967 64.125 63.200 -0.070 0.000 1.126 333 S HN 1.085 nan 8.310 nan 0.000 0.464 334 N N 0.057 118.803 118.700 0.078 0.000 2.671 334 N HA -0.130 4.611 4.740 0.001 0.000 0.261 334 N C -1.568 174.179 175.510 0.395 0.000 1.053 334 N CA 0.801 53.959 53.050 0.180 0.000 0.732 334 N CB -1.306 37.266 38.487 0.141 0.000 0.887 334 N HN 0.587 nan 8.380 nan 0.000 0.546 335 W N 0.999 122.318 121.300 0.033 0.000 2.578 335 W HA 0.686 5.347 4.660 0.001 0.000 0.353 335 W C 0.583 177.172 176.519 0.116 0.000 1.088 335 W CA -0.626 56.775 57.345 0.093 0.000 1.235 335 W CB 1.028 30.506 29.460 0.029 0.000 1.362 335 W HN -0.022 nan 8.180 nan 0.000 0.592 336 K N 2.052 122.714 120.400 0.436 0.000 2.601 336 K HA 0.228 4.549 4.320 0.001 0.000 0.249 336 K C -1.994 174.901 176.600 0.491 0.000 0.966 336 K CA -0.450 56.044 56.287 0.344 0.000 0.827 336 K CB 1.109 33.729 32.500 0.200 0.000 1.178 336 K HN 0.448 nan 8.250 nan 0.000 0.437 337 W N 1.708 123.058 121.300 0.083 0.000 2.656 337 W HA 0.447 5.107 4.660 0.001 0.000 0.327 337 W C 0.031 176.576 176.519 0.043 0.000 1.041 337 W CA -0.501 56.875 57.345 0.052 0.000 1.229 337 W CB 1.769 31.271 29.460 0.071 0.000 1.397 337 W HN 0.516 nan 8.180 nan 0.000 0.479 338 S N 0.249 116.066 115.700 0.195 0.000 2.541 338 S HA 0.654 5.125 4.470 0.001 0.000 0.271 338 S C 0.210 174.852 174.600 0.069 0.000 1.133 338 S CA -0.336 57.940 58.200 0.126 0.000 0.876 338 S CB 1.658 64.913 63.200 0.091 0.000 1.105 338 S HN 1.573 nan 8.310 nan 0.000 0.470 339 G N 0.442 109.281 108.800 0.064 0.000 2.283 339 G HA2 -0.187 3.774 3.960 0.001 0.000 0.280 339 G HA3 -0.187 3.774 3.960 0.001 0.000 0.280 339 G C -0.087 174.827 174.900 0.023 0.000 1.029 339 G CA 0.163 45.285 45.100 0.037 0.000 0.840 339 G HN 1.327 nan 8.290 nan 0.000 0.505 340 V N 0.408 120.351 119.914 0.050 0.000 2.385 340 V HA 0.632 4.753 4.120 0.001 0.000 0.269 340 V C 0.637 176.762 176.094 0.052 0.000 1.043 340 V CA 0.532 62.851 62.300 0.032 0.000 0.906 340 V CB 1.724 33.594 31.823 0.078 0.000 0.995 340 V HN 0.486 nan 8.190 nan 0.000 0.467 341 S N 4.768 120.483 115.700 0.026 0.000 2.389 341 S HA 0.507 4.977 4.470 0.001 0.000 0.201 341 S C -0.873 173.742 174.600 0.024 0.000 1.422 341 S CA -0.381 57.839 58.200 0.033 0.000 1.216 341 S CB 0.732 63.947 63.200 0.026 0.000 1.130 341 S HN 0.433 nan 8.310 nan 0.000 0.465 342 V N 4.949 124.886 119.914 0.038 0.000 2.334 342 V HA 0.640 4.761 4.120 0.001 0.000 0.281 342 V C 0.359 176.477 176.094 0.040 0.000 1.016 342 V CA -0.451 61.869 62.300 0.033 0.000 0.832 342 V CB 1.345 33.191 31.823 0.038 0.000 0.999 342 V HN 0.873 nan 8.190 nan 0.000 0.439 343 T N 0.752 115.323 114.554 0.028 0.000 2.916 343 T HA 0.813 5.163 4.350 0.001 0.000 0.292 343 T C 0.729 175.439 174.700 0.017 0.000 1.055 343 T CA 0.168 62.283 62.100 0.025 0.000 1.009 343 T CB 2.079 70.959 68.868 0.021 0.000 1.118 343 T HN 1.436 nan 8.240 nan 0.000 0.497 344 G N 0.269 109.078 108.800 0.014 0.000 2.313 344 G HA2 0.019 3.980 3.960 0.001 0.000 0.215 344 G HA3 0.019 3.980 3.960 0.001 0.000 0.215 344 G C 0.563 175.463 174.900 0.001 0.000 1.023 344 G CA 0.164 45.267 45.100 0.006 0.000 0.626 344 G HN 1.333 nan 8.290 nan 0.000 0.503 345 G N 0.171 108.973 108.800 0.004 0.000 2.525 345 G HA2 0.569 4.530 3.960 0.001 0.000 0.287 345 G HA3 0.569 4.530 3.960 0.001 0.000 0.287 345 G C 0.032 174.933 174.900 0.002 0.000 1.350 345 G CA -0.202 44.894 45.100 -0.006 0.000 1.039 345 G HN 0.506 nan 8.290 nan 0.000 0.513 346 K N -0.220 120.176 120.400 -0.007 0.000 2.202 346 K HA 0.232 4.553 4.320 0.001 0.000 0.264 346 K C -0.030 176.587 176.600 0.029 0.000 1.010 346 K CA -0.211 56.077 56.287 0.002 0.000 0.940 346 K CB 1.086 33.576 32.500 -0.017 0.000 0.983 346 K HN 0.332 nan 8.250 nan 0.000 0.475 347 K N 1.605 122.025 120.400 0.033 0.000 2.285 347 K HA 0.049 4.370 4.320 0.001 0.000 0.286 347 K C -0.326 176.307 176.600 0.056 0.000 1.072 347 K CA -0.118 56.200 56.287 0.052 0.000 0.913 347 K CB 0.917 33.443 32.500 0.043 0.000 1.067 347 K HN 0.514 nan 8.250 nan 0.000 0.479 348 S N 2.494 118.247 115.700 0.089 0.000 2.549 348 S HA -0.027 4.444 4.470 0.001 0.000 0.286 348 S C 0.951 175.602 174.600 0.085 0.000 1.314 348 S CA -0.035 58.224 58.200 0.098 0.000 1.062 348 S CB 0.457 63.773 63.200 0.193 0.000 0.865 348 S HN 0.735 nan 8.310 nan 0.000 0.498 349 T N 1.636 116.227 114.554 0.063 0.000 3.145 349 T HA 0.360 4.711 4.350 0.001 0.000 0.255 349 T C 0.679 175.422 174.700 0.071 0.000 1.039 349 T CA -0.250 61.882 62.100 0.053 0.000 0.928 349 T CB -0.081 68.805 68.868 0.030 0.000 1.029 349 T HN 0.655 nan 8.240 nan 0.000 0.554 350 K N 0.292 120.767 120.400 0.124 0.000 2.387 350 K HA 0.318 4.638 4.320 0.001 0.000 0.203 350 K C -0.082 176.662 176.600 0.239 0.000 1.030 350 K CA -0.408 55.984 56.287 0.175 0.000 1.099 350 K CB 0.332 32.944 32.500 0.187 0.000 0.863 350 K HN 0.352 nan 8.250 nan 0.000 0.529 351 c N 2.196 120.904 118.600 0.180 0.000 2.676 351 c HA 0.262 4.833 4.570 0.001 0.000 0.416 351 c C 0.906 174.991 174.090 -0.008 0.000 1.299 351 c CA -0.607 55.762 56.329 0.066 0.000 2.048 351 c CB 0.018 42.554 42.510 0.044 0.000 2.713 351 c HN 0.428 nan 8.230 nan 0.000 0.624 352 S N 2.226 117.882 115.700 -0.074 0.000 2.547 352 S HA 0.479 4.950 4.470 0.001 0.000 0.281 352 S C -0.448 174.069 174.600 -0.139 0.000 1.118 352 S CA -0.610 57.539 58.200 -0.085 0.000 0.947 352 S CB 0.889 64.052 63.200 -0.062 0.000 1.053 352 S HN 0.859 nan 8.310 nan 0.000 0.482 353 N N 0.895 119.510 118.700 -0.142 0.000 2.740 353 N HA -0.137 4.603 4.740 0.001 0.000 0.248 353 N C -0.526 174.808 175.510 -0.294 0.000 1.062 353 N CA 0.798 53.736 53.050 -0.186 0.000 0.704 353 N CB -1.423 36.968 38.487 -0.161 0.000 0.968 353 N HN 0.827 nan 8.380 nan 0.000 0.547 354 I N 1.183 121.574 120.570 -0.298 0.000 2.668 354 I HA 0.012 4.183 4.170 0.001 0.000 0.285 354 I C -1.436 174.399 176.117 -0.470 0.000 1.168 354 I CA -1.069 59.971 61.300 -0.432 0.000 1.424 354 I CB 0.067 37.871 38.000 -0.327 0.000 1.377 354 I HN -0.156 nan 8.210 nan 0.000 0.560 355 P HA -0.032 nan 4.420 nan 0.000 0.260 355 P C -0.464 176.643 177.300 -0.321 0.000 1.172 355 P CA 0.010 62.785 63.100 -0.543 0.000 0.760 355 P CB 0.242 31.477 31.700 -0.774 0.000 0.773 356 S N 2.254 117.822 115.700 -0.221 0.000 2.564 356 S HA 0.425 4.896 4.470 0.001 0.000 0.278 356 S C 1.404 175.943 174.600 -0.102 0.000 1.333 356 S CA 0.074 58.187 58.200 -0.145 0.000 1.048 356 S CB 0.444 63.577 63.200 -0.112 0.000 0.900 356 S HN 0.932 nan 8.310 nan 0.000 0.505 357 G N 1.564 110.319 108.800 -0.074 0.000 2.189 357 G HA2 -0.366 3.595 3.960 0.001 0.000 0.267 357 G HA3 -0.366 3.595 3.960 0.001 0.000 0.267 357 G C 0.987 175.879 174.900 -0.014 0.000 0.975 357 G CA 0.903 45.982 45.100 -0.036 0.000 0.644 357 G HN 1.652 nan 8.290 nan 0.000 0.537 358 S N -0.859 114.819 115.700 -0.036 0.000 2.461 358 S HA 0.355 4.825 4.470 0.001 0.000 0.228 358 S C 2.471 177.105 174.600 0.057 0.000 1.005 358 S CA 1.571 59.785 58.200 0.023 0.000 0.942 358 S CB -0.013 63.187 63.200 -0.000 0.000 0.776 358 S HN 2.389 nan 8.310 nan 0.000 0.514 359 G N 0.994 109.798 108.800 0.008 0.000 2.217 359 G HA2 -0.129 3.832 3.960 0.001 0.000 0.246 359 G HA3 -0.129 3.832 3.960 0.001 0.000 0.246 359 G C 0.275 175.188 174.900 0.021 0.000 0.990 359 G CA 0.002 45.139 45.100 0.061 0.000 0.627 359 G HN 1.344 nan 8.290 nan 0.000 0.522 360 A N 0.058 122.722 122.820 -0.261 0.000 2.440 360 A HA 0.890 5.211 4.320 0.001 0.000 0.251 360 A C 0.617 177.981 177.584 -0.367 0.000 1.089 360 A CA 1.322 52.917 52.037 -0.737 0.000 0.779 360 A CB 0.644 18.766 19.000 -1.464 0.000 1.022 360 A HN 2.274 nan 8.150 nan 0.000 0.492 361 A N 1.433 124.121 122.820 -0.220 0.000 2.589 361 A HA 0.580 4.901 4.320 0.001 0.000 0.296 361 A C -0.327 177.281 177.584 0.040 0.000 1.062 361 A CA -0.465 51.533 52.037 -0.064 0.000 0.686 361 A CB 0.430 19.434 19.000 0.007 0.000 1.282 361 A HN 1.052 nan 8.150 nan 0.000 0.404 362 c N 0.000 118.625 118.600 0.042 0.000 2.653 362 c HA 0.000 4.571 4.570 0.001 0.000 0.325 362 c CA 0.000 56.390 56.329 0.102 0.000 1.963 362 c CB 0.000 42.571 42.510 0.102 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568