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 3hyv_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKHVVVIGGG VGGIATAYNL RNLMPDLKIT LISDRPYFGF TPAFPHLAMG DATA SEQUENCE WRKFEDISVP LAPLLPKFNI EFINEKAESI DPDANTVTTQ SGKKIEYDYL DATA SEQUENCE VIATGPKLVF GAEGQEENST SICTAEHALE TQKKLQELYA NPGPVVIGAI DATA SEQUENCE PGVSXFGPAY EFALMLHYEL KKRGIRYKVP MTFITSEPYL GHFGVGGIGA DATA SEQUENCE SKRLVEDLFA ERNIDWIANV AVKAIEPDKV IYEDLNGNTH EVPAKFTMFM DATA SEQUENCE PSFQGPEVVA SAGDKVANPA NKMVIVNRcF QNPTYKNIFG VGVVTAIPPI DATA SEQUENCE EKTPIPTGVP KTGMMIEQMA MAVAHNIVND IRNNPDKYAP RLSAICIADF DATA SEQUENCE GEDAGFFFAD PVIPPRERVI TKMGKWAHYF KTAFEKYFLW KVRNGNIAPS DATA SEQUENCE FEEKVLEIFL KVHPIELcKD cEGAPGSRc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.090 0.000 1.274 2 A CA 0.000 52.071 52.037 0.057 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 K N 0.937 121.412 120.400 0.126 0.000 2.126 3 K HA 0.410 4.730 4.320 0.000 0.000 0.257 3 K C -0.635 176.118 176.600 0.256 0.000 1.007 3 K CA -0.154 56.250 56.287 0.196 0.000 0.928 3 K CB 0.758 33.406 32.500 0.246 0.000 1.013 3 K HN 0.810 nan 8.250 nan 0.000 0.473 4 H N 0.351 119.523 119.070 0.170 0.000 2.658 4 H HA 0.361 4.917 4.556 0.000 0.000 0.337 4 H C -1.284 174.182 175.328 0.229 0.000 1.009 4 H CA -0.792 55.352 56.048 0.160 0.000 1.231 4 H CB 1.191 31.029 29.762 0.127 0.000 1.508 4 H HN 0.091 nan 8.280 nan 0.000 0.517 5 V N 6.221 126.237 119.914 0.170 0.000 2.459 5 V HA 0.205 4.325 4.120 0.000 0.000 0.295 5 V C -0.137 175.889 176.094 -0.113 0.000 1.029 5 V CA -0.770 61.561 62.300 0.051 0.000 0.874 5 V CB 1.577 33.445 31.823 0.076 0.000 0.985 5 V HN 0.476 nan 8.190 nan 0.000 0.438 6 V N 5.659 125.466 119.914 -0.178 0.000 2.394 6 V HA 0.425 4.545 4.120 0.000 0.000 0.282 6 V C -0.106 175.936 176.094 -0.087 0.000 1.031 6 V CA -0.485 61.727 62.300 -0.146 0.000 0.881 6 V CB 1.849 33.568 31.823 -0.174 0.000 0.982 6 V HN 0.624 nan 8.190 nan 0.000 0.451 7 V N 6.655 126.556 119.914 -0.021 0.000 2.398 7 V HA 0.473 4.593 4.120 0.000 0.000 0.286 7 V C -0.038 176.058 176.094 0.004 0.000 1.026 7 V CA -0.422 61.875 62.300 -0.005 0.000 0.868 7 V CB 1.678 33.516 31.823 0.025 0.000 0.982 7 V HN 0.655 nan 8.190 nan 0.000 0.443 8 I N 4.543 125.107 120.570 -0.010 0.000 2.307 8 I HA 0.718 4.888 4.170 0.000 0.000 0.289 8 I C 0.677 176.804 176.117 0.016 0.000 1.021 8 I CA -0.122 61.176 61.300 -0.003 0.000 1.224 8 I CB 1.194 39.181 38.000 -0.022 0.000 1.376 8 I HN 0.864 nan 8.210 nan 0.000 0.470 9 G N 3.609 112.430 108.800 0.035 0.000 3.363 9 G HA2 0.016 3.977 3.960 0.000 0.000 0.685 9 G HA3 0.016 3.977 3.960 0.000 0.000 0.685 9 G C -0.099 174.850 174.900 0.082 0.000 1.199 9 G CA -0.580 44.548 45.100 0.046 0.000 0.946 9 G HN 0.985 nan 8.290 nan 0.000 0.558 10 G N 0.714 109.582 108.800 0.114 0.000 3.943 10 G HA2 0.684 4.644 3.960 0.000 0.000 0.275 10 G HA3 0.684 4.644 3.960 0.000 0.000 0.275 10 G C 0.759 175.781 174.900 0.204 0.000 1.234 10 G CA 0.827 46.021 45.100 0.157 0.000 1.522 10 G HN 1.296 nan 8.290 nan 0.000 0.636 11 G N -0.656 108.255 108.800 0.186 0.000 3.122 11 G HA2 0.378 4.338 3.960 0.000 0.000 0.180 11 G HA3 0.378 4.338 3.960 0.000 0.000 0.180 11 G C 1.040 176.172 174.900 0.386 0.000 1.279 11 G CA 0.063 45.319 45.100 0.259 0.000 0.987 11 G HN 0.035 nan 8.290 nan 0.000 0.589 12 V N 1.082 121.210 119.914 0.357 0.000 2.252 12 V HA -0.116 4.004 4.120 0.000 0.000 0.249 12 V C 3.111 179.294 176.094 0.149 0.000 1.056 12 V CA 2.802 65.297 62.300 0.325 0.000 1.022 12 V CB -1.168 30.734 31.823 0.132 0.000 0.641 12 V HN 0.794 nan 8.190 nan 0.000 0.445 13 G N -0.406 108.440 108.800 0.076 0.000 2.418 13 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 13 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 13 G C 1.603 176.508 174.900 0.009 0.000 1.158 13 G CA 0.964 46.081 45.100 0.029 0.000 0.771 13 G HN 0.611 nan 8.290 nan 0.000 0.545 14 G N 0.949 109.763 108.800 0.022 0.000 2.404 14 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 14 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 14 G C 1.675 176.538 174.900 -0.062 0.000 1.174 14 G CA 0.792 45.893 45.100 0.003 0.000 0.780 14 G HN 0.296 nan 8.290 nan 0.000 0.537 15 I N 1.902 122.400 120.570 -0.121 0.000 2.179 15 I HA -0.125 4.045 4.170 0.000 0.000 0.242 15 I C 3.277 179.093 176.117 -0.501 0.000 1.088 15 I CA 1.295 62.346 61.300 -0.415 0.000 1.357 15 I CB -1.294 36.367 38.000 -0.565 0.000 1.051 15 I HN 0.259 nan 8.210 nan 0.000 0.409 16 A N 0.725 123.385 122.820 -0.268 0.000 1.902 16 A HA -0.199 4.121 4.320 0.000 0.000 0.217 16 A C 2.432 179.949 177.584 -0.111 0.000 1.181 16 A CA 2.526 54.461 52.037 -0.170 0.000 0.623 16 A CB -1.084 17.890 19.000 -0.043 0.000 0.818 16 A HN 0.446 nan 8.150 nan 0.000 0.443 17 T N 0.398 114.899 114.554 -0.088 0.000 2.737 17 T HA 0.013 4.363 4.350 0.000 0.000 0.265 17 T C 2.259 176.923 174.700 -0.060 0.000 1.038 17 T CA 1.603 63.657 62.100 -0.076 0.000 1.144 17 T CB -0.579 68.250 68.868 -0.064 0.000 0.866 17 T HN 0.598 nan 8.240 nan 0.000 0.434 18 A N 0.885 123.684 122.820 -0.035 0.000 1.883 18 A HA -0.122 4.198 4.320 0.000 0.000 0.217 18 A C 2.150 179.807 177.584 0.122 0.000 1.186 18 A CA 1.472 53.533 52.037 0.040 0.000 0.624 18 A CB -1.049 17.998 19.000 0.078 0.000 0.822 18 A HN 0.488 nan 8.150 nan 0.000 0.444 19 Y N 0.536 120.754 120.300 -0.137 0.000 2.242 19 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 19 Y C 2.427 178.210 175.900 -0.196 0.000 1.137 19 Y CA 0.879 58.855 58.100 -0.207 0.000 1.181 19 Y CB -0.831 37.458 38.460 -0.285 0.000 0.989 19 Y HN 0.325 nan 8.280 nan 0.000 0.527 20 N N 0.133 118.828 118.700 -0.009 0.000 2.120 20 N HA -0.148 4.592 4.740 0.000 0.000 0.188 20 N C 2.030 177.456 175.510 -0.140 0.000 1.024 20 N CA 1.062 54.052 53.050 -0.100 0.000 0.852 20 N CB -0.674 37.739 38.487 -0.123 0.000 1.003 20 N HN 0.307 nan 8.380 nan 0.000 0.424 21 L N 0.366 121.521 121.223 -0.113 0.000 2.056 21 L HA -0.112 4.228 4.340 0.000 0.000 0.207 21 L C 2.510 179.326 176.870 -0.090 0.000 1.078 21 L CA 0.906 55.674 54.840 -0.121 0.000 0.749 21 L CB -0.234 41.768 42.059 -0.095 0.000 0.901 21 L HN 0.084 nan 8.230 nan 0.000 0.433 22 R N 0.906 121.370 120.500 -0.061 0.000 2.081 22 R HA -0.157 4.183 4.340 0.000 0.000 0.235 22 R C 1.757 178.001 176.300 -0.093 0.000 1.131 22 R CA 2.046 58.108 56.100 -0.062 0.000 0.960 22 R CB -0.642 29.620 30.300 -0.063 0.000 0.856 22 R HN 0.425 nan 8.270 nan 0.000 0.436 23 N N -0.584 118.041 118.700 -0.125 0.000 2.270 23 N HA -0.070 4.670 4.740 0.000 0.000 0.181 23 N C 1.037 176.485 175.510 -0.104 0.000 1.016 23 N CA 0.640 53.616 53.050 -0.123 0.000 0.870 23 N CB -0.020 38.380 38.487 -0.144 0.000 0.979 23 N HN 0.046 nan 8.380 nan 0.000 0.431 24 L N 0.153 121.300 121.223 -0.127 0.000 2.141 24 L HA 0.119 4.459 4.340 0.000 0.000 0.209 24 L C 0.653 177.471 176.870 -0.085 0.000 1.094 24 L CA 1.451 56.213 54.840 -0.131 0.000 0.763 24 L CB -0.332 41.598 42.059 -0.216 0.000 0.908 24 L HN 0.263 nan 8.230 nan 0.000 0.437 25 M N -1.138 118.418 119.600 -0.074 0.000 2.167 25 M HA 0.234 4.714 4.480 0.000 0.000 0.218 25 M C -2.004 174.279 176.300 -0.029 0.000 0.968 25 M CA -1.266 54.007 55.300 -0.045 0.000 1.004 25 M CB 1.583 34.155 32.600 -0.046 0.000 2.485 25 M HN -0.188 nan 8.290 nan 0.000 0.404 26 P HA -0.135 nan 4.420 nan 0.000 0.219 26 P C 0.578 177.878 177.300 0.000 0.000 1.146 26 P CA 1.259 64.351 63.100 -0.014 0.000 0.808 26 P CB 0.185 31.876 31.700 -0.014 0.000 0.779 27 D N -1.504 118.899 120.400 0.004 0.000 2.277 27 D HA -0.045 4.595 4.640 0.000 0.000 0.208 27 D C 0.497 176.813 176.300 0.026 0.000 0.962 27 D CA 0.048 54.057 54.000 0.014 0.000 0.865 27 D CB -0.484 40.326 40.800 0.016 0.000 0.939 27 D HN -0.050 nan 8.370 nan 0.000 0.510 28 L N 1.445 122.684 121.223 0.027 0.000 2.499 28 L HA 0.104 4.444 4.340 0.000 0.000 0.273 28 L C 0.205 177.116 176.870 0.068 0.000 1.195 28 L CA 0.309 55.179 54.840 0.050 0.000 0.882 28 L CB 0.442 42.520 42.059 0.030 0.000 1.133 28 L HN -0.177 nan 8.230 nan 0.000 0.483 29 K N 5.844 126.303 120.400 0.099 0.000 2.312 29 K HA 0.462 4.782 4.320 0.000 0.000 0.287 29 K C -1.148 175.597 176.600 0.242 0.000 1.062 29 K CA -0.219 56.133 56.287 0.109 0.000 0.934 29 K CB 0.322 32.828 32.500 0.010 0.000 1.027 29 K HN 0.644 nan 8.250 nan 0.000 0.478 30 I N 3.543 124.233 120.570 0.199 0.000 2.466 30 I HA 0.214 4.384 4.170 0.000 0.000 0.289 30 I C -0.684 175.571 176.117 0.230 0.000 1.026 30 I CA -0.781 60.648 61.300 0.215 0.000 1.078 30 I CB 2.387 40.467 38.000 0.134 0.000 1.249 30 I HN 0.544 nan 8.210 nan 0.000 0.429 31 T N 6.896 121.605 114.554 0.258 0.000 2.809 31 T HA 0.511 4.861 4.350 0.000 0.000 0.284 31 T C -0.622 174.168 174.700 0.149 0.000 0.992 31 T CA -0.394 61.843 62.100 0.229 0.000 0.957 31 T CB 1.562 70.629 68.868 0.333 0.000 0.942 31 T HN 0.332 nan 8.240 nan 0.000 0.439 32 L N 4.758 126.085 121.223 0.174 0.000 2.296 32 L HA 0.672 5.012 4.340 0.000 0.000 0.286 32 L C -1.171 175.770 176.870 0.120 0.000 1.023 32 L CA -0.809 54.136 54.840 0.175 0.000 0.812 32 L CB 0.638 42.850 42.059 0.256 0.000 1.223 32 L HN 0.636 nan 8.230 nan 0.000 0.421 33 I N 4.204 124.801 120.570 0.045 0.000 2.362 33 I HA 0.445 4.615 4.170 0.000 0.000 0.289 33 I C -0.291 175.817 176.117 -0.014 0.000 0.994 33 I CA -0.168 61.098 61.300 -0.057 0.000 1.158 33 I CB 1.822 39.794 38.000 -0.046 0.000 1.315 33 I HN 0.505 nan 8.210 nan 0.000 0.451 34 S N 3.035 118.697 115.700 -0.064 0.000 2.536 34 S HA 0.245 4.715 4.470 0.000 0.000 0.271 34 S C 0.157 174.742 174.600 -0.025 0.000 1.134 34 S CA -0.722 57.495 58.200 0.028 0.000 0.897 34 S CB 1.366 64.689 63.200 0.205 0.000 1.094 34 S HN 0.750 nan 8.310 nan 0.000 0.473 35 D N 2.445 122.835 120.400 -0.017 0.000 2.317 35 D HA 0.005 4.645 4.640 0.000 0.000 0.211 35 D C 0.368 176.657 176.300 -0.019 0.000 0.966 35 D CA 0.585 54.571 54.000 -0.025 0.000 0.876 35 D CB 0.061 40.848 40.800 -0.022 0.000 0.927 35 D HN 0.314 nan 8.370 nan 0.000 0.519 36 R N 0.701 121.175 120.500 -0.042 0.000 2.407 36 R HA 0.316 4.656 4.340 0.000 0.000 0.303 36 R C -1.877 174.419 176.300 -0.008 0.000 0.981 36 R CA -1.660 54.348 56.100 -0.153 0.000 0.905 36 R CB 1.546 31.554 30.300 -0.487 0.000 1.099 36 R HN -0.014 nan 8.270 nan 0.000 0.459 37 P HA -0.011 nan 4.420 nan 0.000 0.249 37 P C -1.079 176.350 177.300 0.214 0.000 1.229 37 P CA 0.580 63.839 63.100 0.266 0.000 0.788 37 P CB 0.089 31.957 31.700 0.279 0.000 1.072 38 Y N -2.494 117.922 120.300 0.192 0.000 2.576 38 Y HA 0.660 5.210 4.550 0.000 0.000 0.346 38 Y C -0.864 175.153 175.900 0.194 0.000 1.018 38 Y CA -2.721 55.479 58.100 0.166 0.000 1.050 38 Y CB 0.450 39.039 38.460 0.214 0.000 1.280 38 Y HN -0.266 nan 8.280 nan 0.000 0.474 39 F N 2.220 122.307 119.950 0.228 0.000 2.420 39 F HA 0.747 5.274 4.527 0.000 0.000 0.352 39 F C 0.221 176.268 175.800 0.411 0.000 1.108 39 F CA -0.448 57.684 58.000 0.220 0.000 1.162 39 F CB 0.827 39.896 39.000 0.116 0.000 1.118 39 F HN 0.842 nan 8.300 nan 0.000 0.510 40 G N 5.696 114.282 108.800 -0.357 0.000 2.416 40 G HA2 0.346 4.306 3.960 0.000 0.000 0.324 40 G HA3 0.346 4.306 3.960 0.000 0.000 0.324 40 G C -1.745 172.770 174.900 -0.641 0.000 1.194 40 G CA -0.616 44.427 45.100 -0.095 0.000 0.922 40 G HN 0.668 nan 8.290 nan 0.000 0.467 41 F N 3.809 123.519 119.950 -0.401 0.000 2.509 41 F HA 0.247 4.774 4.527 0.000 0.000 0.350 41 F C 1.825 177.249 175.800 -0.626 0.000 1.220 41 F CA -0.513 57.277 58.000 -0.350 0.000 1.151 41 F CB 0.179 39.184 39.000 0.008 0.000 1.379 41 F HN 0.471 nan 8.300 nan 0.000 0.610 42 T N 4.770 118.586 114.554 -1.230 0.000 2.685 42 T HA -0.172 4.178 4.350 0.000 0.000 0.268 42 T C -0.689 173.387 174.700 -1.041 0.000 1.034 42 T CA 1.605 62.757 62.100 -1.579 0.000 1.149 42 T CB -1.080 67.254 68.868 -0.889 0.000 0.860 42 T HN 0.391 nan 8.240 nan 0.000 0.449 43 P HA 0.099 nan 4.420 nan 0.000 0.223 43 P C 0.965 178.224 177.300 -0.067 0.000 1.144 43 P CA 0.875 63.686 63.100 -0.482 0.000 0.783 43 P CB -0.189 31.150 31.700 -0.602 0.000 0.771 44 A N -2.392 120.415 122.820 -0.023 0.000 2.308 44 A HA 0.086 4.406 4.320 0.000 0.000 0.217 44 A C 1.376 179.274 177.584 0.524 0.000 1.216 44 A CA -0.012 52.217 52.037 0.321 0.000 0.864 44 A CB -1.057 18.177 19.000 0.390 0.000 0.902 44 A HN -0.025 nan 8.150 nan 0.000 0.499 45 F N 0.955 121.028 119.950 0.204 0.000 2.134 45 F HA -0.014 4.513 4.527 0.000 0.000 0.299 45 F C -0.448 175.466 175.800 0.191 0.000 1.097 45 F CA 0.877 58.983 58.000 0.176 0.000 1.264 45 F CB -2.026 37.039 39.000 0.108 0.000 1.001 45 F HN 0.196 nan 8.300 nan 0.000 0.479 46 P HA -0.131 nan 4.420 nan 0.000 0.216 46 P C 1.138 178.509 177.300 0.119 0.000 1.150 46 P CA 1.788 65.039 63.100 0.251 0.000 0.837 46 P CB -0.192 31.605 31.700 0.162 0.000 0.786 47 H N -1.458 117.718 119.070 0.177 0.000 2.389 47 H HA -0.043 4.513 4.556 0.000 0.000 0.299 47 H C 1.815 177.223 175.328 0.132 0.000 1.081 47 H CA 0.754 56.883 56.048 0.135 0.000 1.345 47 H CB -1.166 28.781 29.762 0.309 0.000 1.393 47 H HN -0.011 nan 8.280 nan 0.000 0.520 48 L N 0.848 122.277 121.223 0.343 0.000 2.012 48 L HA -0.138 4.202 4.340 0.000 0.000 0.210 48 L C 2.345 179.307 176.870 0.154 0.000 1.073 48 L CA 1.842 56.830 54.840 0.248 0.000 0.748 48 L CB -0.970 41.241 42.059 0.254 0.000 0.891 48 L HN 0.283 nan 8.230 nan 0.000 0.431 49 A N -1.308 121.605 122.820 0.154 0.000 1.972 49 A HA -0.180 4.140 4.320 0.000 0.000 0.219 49 A C 2.083 179.728 177.584 0.102 0.000 1.169 49 A CA 1.856 53.989 52.037 0.160 0.000 0.635 49 A CB -0.487 18.663 19.000 0.250 0.000 0.810 49 A HN 0.472 nan 8.150 nan 0.000 0.446 50 M N -1.476 118.063 119.600 -0.102 0.000 2.595 50 M HA 0.119 4.599 4.480 0.000 0.000 0.248 50 M C 1.486 177.613 176.300 -0.289 0.000 1.119 50 M CA 0.877 55.911 55.300 -0.443 0.000 1.079 50 M CB -0.964 30.846 32.600 -1.318 0.000 1.472 50 M HN 0.778 nan 8.290 nan 0.000 0.501 51 G N -0.625 108.163 108.800 -0.020 0.000 2.147 51 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 51 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 51 G C 0.164 175.292 174.900 0.380 0.000 1.005 51 G CA 0.154 45.357 45.100 0.172 0.000 0.713 51 G HN 0.533 nan 8.290 nan 0.000 0.515 52 W N 0.090 121.504 121.300 0.190 0.000 3.290 52 W HA 0.477 5.137 4.660 0.000 0.000 0.287 52 W C 1.015 177.646 176.519 0.188 0.000 1.288 52 W CA -0.482 56.977 57.345 0.191 0.000 1.725 52 W CB -0.084 29.515 29.460 0.231 0.000 1.103 52 W HN 0.117 nan 8.180 nan 0.000 0.670 53 R N 0.323 121.045 120.500 0.369 0.000 2.837 53 R HA 0.431 4.771 4.340 0.000 0.000 0.271 53 R C -0.222 176.208 176.300 0.216 0.000 0.993 53 R CA -0.999 55.263 56.100 0.270 0.000 0.931 53 R CB 1.812 32.276 30.300 0.275 0.000 1.206 53 R HN -0.116 nan 8.270 nan 0.000 0.474 54 K N 0.945 121.448 120.400 0.172 0.000 2.138 54 K HA 0.246 4.566 4.320 0.000 0.000 0.263 54 K C 0.888 177.588 176.600 0.167 0.000 0.965 54 K CA -0.391 55.992 56.287 0.160 0.000 0.868 54 K CB 1.282 33.855 32.500 0.122 0.000 1.083 54 K HN 0.410 nan 8.250 nan 0.000 0.443 55 F N 2.425 122.397 119.950 0.037 0.000 2.120 55 F HA -0.248 4.279 4.527 0.000 0.000 0.300 55 F C 1.632 177.430 175.800 -0.004 0.000 1.095 55 F CA 1.838 59.836 58.000 -0.004 0.000 1.249 55 F CB 0.293 39.246 39.000 -0.079 0.000 0.995 55 F HN 0.654 nan 8.300 nan 0.000 0.480 56 E N 0.241 120.402 120.200 -0.065 0.000 2.268 56 E HA -0.171 4.179 4.350 0.000 0.000 0.195 56 E C 1.562 178.086 176.600 -0.127 0.000 0.995 56 E CA 1.248 57.563 56.400 -0.141 0.000 0.836 56 E CB -0.311 29.395 29.700 0.010 0.000 0.763 56 E HN 0.451 nan 8.360 nan 0.000 0.491 57 D N -0.566 119.798 120.400 -0.061 0.000 2.347 57 D HA 0.005 4.645 4.640 0.000 0.000 0.213 57 D C 1.225 177.506 176.300 -0.031 0.000 0.985 57 D CA 0.529 54.516 54.000 -0.023 0.000 0.879 57 D CB 0.316 41.133 40.800 0.028 0.000 0.919 57 D HN 0.397 nan 8.370 nan 0.000 0.526 58 I N -2.210 118.318 120.570 -0.069 0.000 3.833 58 I HA 0.261 4.431 4.170 0.000 0.000 0.328 58 I C -0.213 175.879 176.117 -0.040 0.000 1.554 58 I CA -0.475 60.834 61.300 0.015 0.000 1.116 58 I CB 0.502 38.607 38.000 0.175 0.000 1.182 58 I HN -0.247 nan 8.210 nan 0.000 0.459 59 S N 0.013 115.587 115.700 -0.210 0.000 2.588 59 S HA 0.832 5.302 4.470 0.000 0.000 0.275 59 S C -0.825 173.757 174.600 -0.031 0.000 1.130 59 S CA -0.649 57.430 58.200 -0.202 0.000 0.855 59 S CB 2.507 65.187 63.200 -0.866 0.000 1.116 59 S HN 0.015 nan 8.310 nan 0.000 0.472 60 V N 2.076 122.088 119.914 0.164 0.000 2.482 60 V HA 0.509 4.629 4.120 0.000 0.000 0.295 60 V C -2.743 173.447 176.094 0.160 0.000 1.026 60 V CA -1.947 60.436 62.300 0.139 0.000 0.856 60 V CB 1.475 33.384 31.823 0.143 0.000 1.001 60 V HN 0.810 nan 8.190 nan 0.000 0.424 61 P HA 0.273 nan 4.420 nan 0.000 0.271 61 P C 0.572 177.855 177.300 -0.027 0.000 1.220 61 P CA 0.061 63.213 63.100 0.087 0.000 0.768 61 P CB 0.913 32.654 31.700 0.068 0.000 0.848 62 L N 2.333 123.465 121.223 -0.152 0.000 2.298 62 L HA 0.035 4.375 4.340 0.000 0.000 0.209 62 L C 2.299 178.866 176.870 -0.505 0.000 1.084 62 L CA 1.018 55.600 54.840 -0.430 0.000 0.816 62 L CB -0.668 40.895 42.059 -0.827 0.000 0.967 62 L HN 0.357 nan 8.230 nan 0.000 0.460 63 A N 1.176 123.793 122.820 -0.339 0.000 1.898 63 A HA -0.073 4.247 4.320 0.000 0.000 0.216 63 A C -0.113 177.446 177.584 -0.041 0.000 1.181 63 A CA 1.446 53.446 52.037 -0.061 0.000 0.620 63 A CB -1.615 17.492 19.000 0.179 0.000 0.819 63 A HN 0.311 nan 8.150 nan 0.000 0.442 64 P HA 0.046 nan 4.420 nan 0.000 0.245 64 P C 1.210 178.429 177.300 -0.134 0.000 1.206 64 P CA 0.457 63.515 63.100 -0.069 0.000 0.781 64 P CB 0.188 31.860 31.700 -0.046 0.000 0.994 65 L N -0.670 120.455 121.223 -0.162 0.000 2.262 65 L HA 0.142 4.482 4.340 0.000 0.000 0.197 65 L C 2.395 179.071 176.870 -0.323 0.000 1.073 65 L CA 1.164 55.862 54.840 -0.237 0.000 0.800 65 L CB -1.161 40.816 42.059 -0.136 0.000 0.987 65 L HN -0.267 nan 8.230 nan 0.000 0.470 66 L N 0.298 121.419 121.223 -0.169 0.000 2.042 66 L HA -0.146 4.194 4.340 0.000 0.000 0.210 66 L C -0.294 176.526 176.870 -0.083 0.000 1.076 66 L CA 1.335 56.149 54.840 -0.044 0.000 0.749 66 L CB -1.968 40.106 42.059 0.025 0.000 0.893 66 L HN 0.272 nan 8.230 nan 0.000 0.432 67 P HA -0.182 nan 4.420 nan 0.000 0.219 67 P C 1.215 178.406 177.300 -0.182 0.000 1.146 67 P CA 1.309 64.358 63.100 -0.086 0.000 0.808 67 P CB -0.046 31.617 31.700 -0.062 0.000 0.779 68 K N -1.583 118.587 120.400 -0.383 0.000 2.283 68 K HA -0.047 4.273 4.320 0.000 0.000 0.202 68 K C 0.522 176.820 176.600 -0.502 0.000 1.048 68 K CA 1.017 56.993 56.287 -0.519 0.000 0.948 68 K CB -0.306 31.727 32.500 -0.778 0.000 0.742 68 K HN 0.232 nan 8.250 nan 0.000 0.458 69 F N 0.703 120.581 119.950 -0.121 0.000 2.684 69 F HA 0.218 4.745 4.527 0.000 0.000 0.298 69 F C -0.314 175.434 175.800 -0.088 0.000 1.120 69 F CA -1.065 56.844 58.000 -0.152 0.000 1.332 69 F CB -0.950 37.887 39.000 -0.272 0.000 0.986 69 F HN -0.002 nan 8.300 nan 0.000 0.524 70 N N 0.875 119.601 118.700 0.043 0.000 2.721 70 N HA -0.228 4.512 4.740 0.000 0.000 0.249 70 N C -0.699 174.855 175.510 0.073 0.000 1.072 70 N CA 0.242 53.316 53.050 0.040 0.000 0.710 70 N CB -1.249 37.256 38.487 0.030 0.000 0.993 70 N HN 0.301 nan 8.380 nan 0.000 0.547 71 I N 0.523 121.154 120.570 0.101 0.000 2.378 71 I HA 0.144 4.314 4.170 0.000 0.000 0.291 71 I C 0.565 176.768 176.117 0.144 0.000 0.992 71 I CA -0.588 60.795 61.300 0.140 0.000 1.154 71 I CB 1.526 39.644 38.000 0.196 0.000 1.315 71 I HN 0.113 nan 8.210 nan 0.000 0.448 72 E N 6.644 126.933 120.200 0.149 0.000 2.259 72 E HA 0.170 4.520 4.350 0.000 0.000 0.281 72 E C -1.520 175.218 176.600 0.230 0.000 1.037 72 E CA -0.367 56.125 56.400 0.153 0.000 0.854 72 E CB 0.903 30.668 29.700 0.109 0.000 1.051 72 E HN 0.469 nan 8.360 nan 0.000 0.409 73 F N 6.039 126.022 119.950 0.054 0.000 2.411 73 F HA 0.429 4.956 4.527 0.000 0.000 0.352 73 F C -0.730 175.098 175.800 0.046 0.000 1.123 73 F CA -0.807 57.225 58.000 0.054 0.000 1.044 73 F CB 0.682 39.713 39.000 0.051 0.000 1.135 73 F HN 0.374 nan 8.300 nan 0.000 0.461 74 I N 5.820 126.073 120.570 -0.527 0.000 2.382 74 I HA 0.165 4.335 4.170 0.000 0.000 0.285 74 I C -0.515 175.119 176.117 -0.804 0.000 1.007 74 I CA -0.714 60.287 61.300 -0.499 0.000 1.142 74 I CB 1.265 39.142 38.000 -0.205 0.000 1.289 74 I HN 0.521 nan 8.210 nan 0.000 0.453 75 N N 6.885 125.144 118.700 -0.735 0.000 3.034 75 N HA 0.231 4.971 4.740 0.000 0.000 0.265 75 N C -0.831 174.548 175.510 -0.218 0.000 1.166 75 N CA 0.245 52.982 53.050 -0.522 0.000 1.081 75 N CB 0.187 38.533 38.487 -0.234 0.000 1.378 75 N HN 0.585 nan 8.380 nan 0.000 0.520 76 E N 0.137 120.223 120.200 -0.190 0.000 2.412 76 E HA 0.162 4.512 4.350 0.000 0.000 0.279 76 E C -1.121 175.433 176.600 -0.077 0.000 0.984 76 E CA -0.931 55.408 56.400 -0.100 0.000 0.788 76 E CB 1.926 31.574 29.700 -0.087 0.000 1.277 76 E HN 0.177 nan 8.360 nan 0.000 0.455 77 K N 1.009 121.382 120.400 -0.046 0.000 2.368 77 K HA 0.338 4.658 4.320 0.000 0.000 0.282 77 K C -0.736 175.846 176.600 -0.030 0.000 1.035 77 K CA -0.042 56.226 56.287 -0.032 0.000 0.973 77 K CB 0.682 33.171 32.500 -0.019 0.000 0.957 77 K HN 0.499 nan 8.250 nan 0.000 0.474 78 A N 4.033 126.837 122.820 -0.026 0.000 2.409 78 A HA 0.085 4.405 4.320 0.000 0.000 0.267 78 A C 0.655 178.232 177.584 -0.012 0.000 1.127 78 A CA -0.255 51.770 52.037 -0.019 0.000 0.795 78 A CB 0.531 19.520 19.000 -0.019 0.000 1.061 78 A HN 1.076 nan 8.150 nan 0.000 0.502 79 E N 1.609 121.804 120.200 -0.008 0.000 2.206 79 E HA 0.076 4.426 4.350 0.000 0.000 0.195 79 E C 0.381 176.979 176.600 -0.003 0.000 0.935 79 E CA 0.963 57.360 56.400 -0.005 0.000 0.875 79 E CB 0.297 29.994 29.700 -0.005 0.000 0.841 79 E HN 0.793 nan 8.360 nan 0.000 0.477 80 S N -0.461 115.238 115.700 -0.000 0.000 2.579 80 S HA 0.588 5.058 4.470 0.000 0.000 0.272 80 S C -0.753 173.851 174.600 0.007 0.000 1.141 80 S CA -0.959 57.241 58.200 0.000 0.000 0.843 80 S CB 1.626 64.826 63.200 -0.001 0.000 1.122 80 S HN 0.143 nan 8.310 nan 0.000 0.468 81 I N 1.666 122.238 120.570 0.002 0.000 2.447 81 I HA 0.377 4.547 4.170 0.000 0.000 0.287 81 I C -1.263 174.846 176.117 -0.013 0.000 1.023 81 I CA -0.388 60.921 61.300 0.015 0.000 1.083 81 I CB 1.928 39.927 38.000 -0.002 0.000 1.245 81 I HN 0.680 nan 8.210 nan 0.000 0.434 82 D N 9.050 129.444 120.400 -0.010 0.000 2.467 82 D HA 0.268 4.908 4.640 0.000 0.000 0.220 82 D C -1.673 174.559 176.300 -0.115 0.000 1.103 82 D CA -2.336 51.627 54.000 -0.061 0.000 0.886 82 D CB 1.586 42.357 40.800 -0.049 0.000 1.025 82 D HN 0.193 nan 8.370 nan 0.000 0.514 83 P HA -0.047 nan 4.420 nan 0.000 0.223 83 P C 0.463 177.540 177.300 -0.372 0.000 1.151 83 P CA 0.622 63.437 63.100 -0.474 0.000 0.787 83 P CB 0.683 31.667 31.700 -1.194 0.000 0.788 84 D N 0.153 120.444 120.400 -0.181 0.000 2.249 84 D HA 0.019 4.659 4.640 0.000 0.000 0.205 84 D C 1.703 177.969 176.300 -0.057 0.000 0.962 84 D CA 0.928 54.921 54.000 -0.012 0.000 0.860 84 D CB -0.043 40.779 40.800 0.037 0.000 0.955 84 D HN 0.185 nan 8.370 nan 0.000 0.505 85 A N 0.481 123.236 122.820 -0.108 0.000 2.348 85 A HA 0.052 4.372 4.320 0.000 0.000 0.224 85 A C 0.299 177.739 177.584 -0.241 0.000 1.227 85 A CA -0.196 51.764 52.037 -0.127 0.000 0.885 85 A CB 0.004 18.950 19.000 -0.090 0.000 0.933 85 A HN -0.018 nan 8.150 nan 0.000 0.506 86 N N 0.826 119.305 118.700 -0.368 0.000 2.714 86 N HA -0.116 4.624 4.740 0.000 0.000 0.253 86 N C -0.697 174.267 175.510 -0.911 0.000 1.024 86 N CA 1.670 54.172 53.050 -0.913 0.000 0.726 86 N CB -1.597 36.383 38.487 -0.845 0.000 0.908 86 N HN 0.484 nan 8.380 nan 0.000 0.542 87 T N -0.904 113.443 114.554 -0.345 0.000 2.900 87 T HA 0.643 4.993 4.350 0.000 0.000 0.295 87 T C 0.139 174.931 174.700 0.153 0.000 1.044 87 T CA -0.580 61.482 62.100 -0.064 0.000 0.995 87 T CB 2.783 71.616 68.868 -0.058 0.000 1.072 87 T HN -0.089 nan 8.240 nan 0.000 0.473 88 V N 2.289 122.304 119.914 0.169 0.000 2.555 88 V HA 0.644 4.764 4.120 0.000 0.000 0.302 88 V C -0.146 175.982 176.094 0.056 0.000 1.038 88 V CA -0.710 61.658 62.300 0.113 0.000 0.887 88 V CB 2.095 33.977 31.823 0.097 0.000 0.991 88 V HN 1.037 nan 8.190 nan 0.000 0.434 89 T N 2.636 117.208 114.554 0.031 0.000 2.809 89 T HA 0.492 4.842 4.350 0.000 0.000 0.284 89 T C 0.183 174.886 174.700 0.005 0.000 0.992 89 T CA -0.506 61.603 62.100 0.015 0.000 0.957 89 T CB 1.406 70.279 68.868 0.009 0.000 0.942 89 T HN 0.923 nan 8.240 nan 0.000 0.439 90 T N 0.802 115.356 114.554 -0.000 0.000 2.788 90 T HA 0.257 4.607 4.350 0.000 0.000 0.280 90 T C 1.405 176.098 174.700 -0.011 0.000 0.984 90 T CA -0.643 61.450 62.100 -0.011 0.000 0.972 90 T CB 0.979 69.834 68.868 -0.022 0.000 1.039 90 T HN 0.531 nan 8.240 nan 0.000 0.530 91 Q N 0.230 120.021 119.800 -0.016 0.000 2.135 91 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 91 Q C 2.212 178.206 176.000 -0.010 0.000 0.981 91 Q CA 1.849 57.644 55.803 -0.012 0.000 0.856 91 Q CB -0.362 28.367 28.738 -0.014 0.000 0.902 91 Q HN 0.894 nan 8.270 nan 0.000 0.425 92 S N -2.080 113.613 115.700 -0.013 0.000 2.607 92 S HA 0.171 4.641 4.470 0.000 0.000 0.224 92 S C 1.265 175.861 174.600 -0.007 0.000 0.969 92 S CA 0.500 58.694 58.200 -0.010 0.000 0.927 92 S CB 0.576 63.768 63.200 -0.012 0.000 0.772 92 S HN 0.623 nan 8.310 nan 0.000 0.533 93 G N 1.051 109.848 108.800 -0.006 0.000 2.179 93 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 93 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 93 G C -0.051 174.848 174.900 -0.000 0.000 0.990 93 G CA -0.014 45.084 45.100 -0.003 0.000 0.646 93 G HN 0.689 nan 8.290 nan 0.000 0.517 94 K N 1.397 121.796 120.400 -0.001 0.000 2.412 94 K HA 0.322 4.642 4.320 0.000 0.000 0.284 94 K C 0.061 176.667 176.600 0.011 0.000 1.046 94 K CA 0.141 56.430 56.287 0.003 0.000 0.999 94 K CB 0.116 32.616 32.500 -0.000 0.000 0.941 94 K HN 0.248 nan 8.250 nan 0.000 0.474 95 K N 5.439 125.849 120.400 0.015 0.000 2.240 95 K HA 0.332 4.652 4.320 0.000 0.000 0.271 95 K C -0.621 176.003 176.600 0.040 0.000 1.018 95 K CA -0.471 55.829 56.287 0.022 0.000 0.874 95 K CB 1.105 33.612 32.500 0.011 0.000 1.098 95 K HN 0.475 nan 8.250 nan 0.000 0.458 96 I N 2.259 122.866 120.570 0.061 0.000 2.411 96 I HA 0.162 4.332 4.170 0.000 0.000 0.284 96 I C 0.038 176.223 176.117 0.113 0.000 1.012 96 I CA -0.595 60.768 61.300 0.104 0.000 1.119 96 I CB 1.573 39.649 38.000 0.127 0.000 1.261 96 I HN 0.556 nan 8.210 nan 0.000 0.448 97 E N 6.118 126.374 120.200 0.094 0.000 2.354 97 E HA 0.290 4.640 4.350 0.000 0.000 0.269 97 E C -1.466 175.184 176.600 0.084 0.000 1.036 97 E CA -0.397 56.012 56.400 0.016 0.000 0.876 97 E CB 0.952 30.645 29.700 -0.011 0.000 1.009 97 E HN 0.513 nan 8.360 nan 0.000 0.416 98 Y N 0.882 121.167 120.300 -0.026 0.000 2.570 98 Y HA 0.418 4.968 4.550 0.000 0.000 0.345 98 Y C 0.038 175.902 175.900 -0.059 0.000 1.014 98 Y CA -0.971 57.072 58.100 -0.096 0.000 1.063 98 Y CB 1.244 39.620 38.460 -0.140 0.000 1.272 98 Y HN 0.348 nan 8.280 nan 0.000 0.477 99 D N 0.465 120.965 120.400 0.166 0.000 2.259 99 D HA 0.041 4.681 4.640 0.000 0.000 0.216 99 D C -0.700 175.498 176.300 -0.171 0.000 0.961 99 D CA 1.384 55.371 54.000 -0.023 0.000 0.878 99 D CB 0.265 41.088 40.800 0.038 0.000 1.009 99 D HN 0.519 nan 8.370 nan 0.000 0.490 100 Y N -0.260 120.215 120.300 0.291 0.000 2.512 100 Y HA 0.468 5.018 4.550 0.000 0.000 0.348 100 Y C -0.637 175.243 175.900 -0.032 0.000 0.990 100 Y CA -1.197 57.037 58.100 0.223 0.000 1.033 100 Y CB 2.137 40.693 38.460 0.160 0.000 1.259 100 Y HN -0.268 nan 8.280 nan 0.000 0.461 101 L N 2.925 124.122 121.223 -0.044 0.000 2.356 101 L HA 0.791 5.131 4.340 0.000 0.000 0.277 101 L C -1.589 175.270 176.870 -0.017 0.000 0.996 101 L CA -0.697 53.937 54.840 -0.345 0.000 0.822 101 L CB 1.656 43.157 42.059 -0.931 0.000 1.256 101 L HN 0.459 nan 8.230 nan 0.000 0.413 102 V N 6.622 126.521 119.914 -0.025 0.000 2.357 102 V HA 0.452 4.572 4.120 0.000 0.000 0.284 102 V C 0.117 176.218 176.094 0.011 0.000 1.018 102 V CA -0.413 61.917 62.300 0.050 0.000 0.841 102 V CB 1.375 33.214 31.823 0.026 0.000 0.991 102 V HN 0.590 nan 8.190 nan 0.000 0.437 103 I N 4.295 124.890 120.570 0.040 0.000 2.304 103 I HA 0.626 4.797 4.170 0.000 0.000 0.291 103 I C 0.559 176.701 176.117 0.041 0.000 1.018 103 I CA -0.123 61.190 61.300 0.022 0.000 1.260 103 I CB 1.437 39.447 38.000 0.017 0.000 1.390 103 I HN 0.689 nan 8.210 nan 0.000 0.475 104 A N 3.464 126.298 122.820 0.024 0.000 3.292 104 A HA 0.247 4.567 4.320 0.000 0.000 0.231 104 A C 0.805 178.395 177.584 0.009 0.000 0.952 104 A CA -0.357 51.695 52.037 0.025 0.000 1.044 104 A CB -0.334 18.682 19.000 0.027 0.000 1.236 104 A HN 0.735 nan 8.150 nan 0.000 0.525 105 T N -2.635 111.918 114.554 -0.002 0.000 3.148 105 T HA 0.433 4.783 4.350 0.000 0.000 0.253 105 T C 1.318 175.993 174.700 -0.041 0.000 1.134 105 T CA 0.971 63.062 62.100 -0.015 0.000 1.051 105 T CB -0.326 68.532 68.868 -0.015 0.000 0.959 105 T HN 2.088 nan 8.240 nan 0.000 0.525 106 G N 2.497 111.264 108.800 -0.056 0.000 2.645 106 G HA2 -0.134 3.826 3.960 0.000 0.000 0.246 106 G HA3 -0.134 3.826 3.960 0.000 0.000 0.246 106 G C -2.791 171.996 174.900 -0.190 0.000 1.322 106 G CA -0.534 44.494 45.100 -0.119 0.000 0.898 106 G HN 0.536 nan 8.290 nan 0.000 0.573 107 P HA 0.409 nan 4.420 nan 0.000 0.280 107 P C -0.694 176.438 177.300 -0.281 0.000 1.244 107 P CA -0.181 62.596 63.100 -0.538 0.000 0.784 107 P CB 1.261 32.145 31.700 -1.361 0.000 0.913 108 K N 3.617 123.926 120.400 -0.152 0.000 2.234 108 K HA 0.345 4.665 4.320 0.000 0.000 0.277 108 K C -0.347 176.248 176.600 -0.009 0.000 1.038 108 K CA -0.564 55.692 56.287 -0.052 0.000 0.888 108 K CB 0.124 32.616 32.500 -0.013 0.000 1.091 108 K HN 0.422 nan 8.250 nan 0.000 0.467 109 L N 4.599 125.806 121.223 -0.026 0.000 2.360 109 L HA 0.256 4.596 4.340 0.000 0.000 0.276 109 L C -0.488 176.247 176.870 -0.224 0.000 1.121 109 L CA -0.863 53.899 54.840 -0.130 0.000 0.845 109 L CB 1.070 42.967 42.059 -0.270 0.000 1.143 109 L HN 0.323 nan 8.230 nan 0.000 0.452 110 V N 4.175 123.916 119.914 -0.289 0.000 2.350 110 V HA 0.247 4.367 4.120 0.000 0.000 0.285 110 V C -0.256 175.629 176.094 -0.349 0.000 1.014 110 V CA -0.316 61.854 62.300 -0.217 0.000 0.831 110 V CB 1.077 32.847 31.823 -0.088 0.000 1.000 110 V HN 0.419 nan 8.190 nan 0.000 0.433 111 F N 3.401 123.327 119.950 -0.041 0.000 2.626 111 F HA 0.359 4.886 4.527 0.000 0.000 0.353 111 F C 1.668 177.425 175.800 -0.072 0.000 1.230 111 F CA -0.303 57.656 58.000 -0.068 0.000 1.298 111 F CB 0.421 39.378 39.000 -0.072 0.000 1.670 111 F HN 0.593 nan 8.300 nan 0.000 0.633 112 G N 1.122 109.925 108.800 0.005 0.000 2.484 112 G HA2 0.077 4.037 3.960 0.000 0.000 0.218 112 G HA3 0.077 4.037 3.960 0.000 0.000 0.218 112 G C 0.873 175.754 174.900 -0.031 0.000 1.130 112 G CA 0.382 45.471 45.100 -0.018 0.000 0.784 112 G HN 0.594 nan 8.290 nan 0.000 0.543 113 A N 0.274 123.062 122.820 -0.054 0.000 2.388 113 A HA 0.459 4.780 4.320 0.000 0.000 0.257 113 A C 0.320 177.864 177.584 -0.066 0.000 1.095 113 A CA -0.431 51.552 52.037 -0.090 0.000 0.791 113 A CB 0.327 19.220 19.000 -0.178 0.000 1.029 113 A HN 0.340 nan 8.150 nan 0.000 0.489 114 E N 1.112 121.272 120.200 -0.067 0.000 2.493 114 E HA 0.297 4.647 4.350 0.000 0.000 0.255 114 E C 1.231 177.790 176.600 -0.068 0.000 0.999 114 E CA 1.059 57.425 56.400 -0.056 0.000 0.934 114 E CB -0.064 29.605 29.700 -0.052 0.000 0.940 114 E HN 1.394 nan 8.360 nan 0.000 0.473 115 G N 3.745 112.509 108.800 -0.060 0.000 2.148 115 G HA2 -0.387 3.573 3.960 0.000 0.000 0.254 115 G HA3 -0.387 3.573 3.960 0.000 0.000 0.254 115 G C 0.737 175.583 174.900 -0.089 0.000 0.981 115 G CA 0.655 45.712 45.100 -0.072 0.000 0.670 115 G HN 0.674 nan 8.290 nan 0.000 0.528 116 Q N -0.188 119.566 119.800 -0.077 0.000 2.020 116 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 116 Q C 2.262 178.183 176.000 -0.131 0.000 0.982 116 Q CA 1.750 57.511 55.803 -0.069 0.000 0.838 116 Q CB -0.194 28.553 28.738 0.015 0.000 0.899 116 Q HN 0.716 nan 8.270 nan 0.000 0.423 117 E N -0.470 119.598 120.200 -0.220 0.000 2.110 117 E HA -0.227 4.123 4.350 0.000 0.000 0.193 117 E C 1.579 177.979 176.600 -0.333 0.000 0.988 117 E CA 1.423 57.493 56.400 -0.550 0.000 0.804 117 E CB 0.223 29.548 29.700 -0.625 0.000 0.745 117 E HN 0.359 nan 8.360 nan 0.000 0.458 118 E N 0.161 120.243 120.200 -0.197 0.000 2.051 118 E HA -0.047 4.303 4.350 0.000 0.000 0.189 118 E C 1.479 178.009 176.600 -0.118 0.000 0.979 118 E CA 0.976 57.293 56.400 -0.137 0.000 0.803 118 E CB 0.083 29.725 29.700 -0.097 0.000 0.761 118 E HN 0.186 nan 8.360 nan 0.000 0.451 119 N N -0.660 117.972 118.700 -0.114 0.000 2.294 119 N HA 0.116 4.856 4.740 0.000 0.000 0.186 119 N C 0.380 175.822 175.510 -0.113 0.000 1.107 119 N CA 0.140 53.132 53.050 -0.097 0.000 0.884 119 N CB 0.744 39.183 38.487 -0.080 0.000 1.030 119 N HN -0.062 nan 8.380 nan 0.000 0.482 120 S N -0.173 115.451 115.700 -0.126 0.000 2.719 120 S HA 0.553 5.023 4.470 0.000 0.000 0.285 120 S C 0.070 174.571 174.600 -0.165 0.000 1.137 120 S CA -0.427 57.693 58.200 -0.134 0.000 1.012 120 S CB 0.948 64.117 63.200 -0.052 0.000 1.134 120 S HN 0.334 nan 8.310 nan 0.000 0.544 121 T N -0.669 113.765 114.554 -0.201 0.000 2.916 121 T HA 0.807 5.157 4.350 0.000 0.000 0.292 121 T C -0.737 173.887 174.700 -0.128 0.000 1.064 121 T CA -0.618 61.385 62.100 -0.162 0.000 1.011 121 T CB 1.349 70.103 68.868 -0.190 0.000 1.152 121 T HN 0.787 nan 8.240 nan 0.000 0.510 122 S N 0.177 115.826 115.700 -0.085 0.000 2.607 122 S HA 0.617 5.087 4.470 0.000 0.000 0.273 122 S C 0.047 174.615 174.600 -0.054 0.000 1.148 122 S CA -0.857 57.293 58.200 -0.084 0.000 0.833 122 S CB 1.157 64.361 63.200 0.006 0.000 1.130 122 S HN 1.381 nan 8.310 nan 0.000 0.470 123 I N -2.322 118.215 120.570 -0.054 0.000 3.817 123 I HA 0.413 4.584 4.170 0.000 0.000 0.325 123 I C 0.805 177.014 176.117 0.154 0.000 1.550 123 I CA -0.448 60.864 61.300 0.019 0.000 1.100 123 I CB -0.086 37.881 38.000 -0.055 0.000 1.216 123 I HN 0.577 nan 8.210 nan 0.000 0.481 124 C N 1.469 120.862 119.300 0.155 0.000 2.485 124 C HA 0.157 4.617 4.460 0.000 0.000 0.277 124 C C 1.645 176.846 174.990 0.350 0.000 1.376 124 C CA 1.507 60.666 59.018 0.236 0.000 1.759 124 C CB -0.609 27.222 27.740 0.151 0.000 1.970 124 C HN 0.744 nan 8.230 nan 0.000 0.509 125 T N -2.970 111.731 114.554 0.244 0.000 2.932 125 T HA 0.634 4.984 4.350 0.000 0.000 0.289 125 T C 0.904 175.357 174.700 -0.411 0.000 1.039 125 T CA 0.088 62.236 62.100 0.080 0.000 1.024 125 T CB 1.641 70.614 68.868 0.175 0.000 1.090 125 T HN 0.136 nan 8.240 nan 0.000 0.496 126 A N 0.896 123.265 122.820 -0.752 0.000 1.908 126 A HA -0.060 4.260 4.320 0.000 0.000 0.218 126 A C 2.052 179.419 177.584 -0.361 0.000 1.181 126 A CA 1.877 53.478 52.037 -0.727 0.000 0.627 126 A CB -1.095 17.684 19.000 -0.369 0.000 0.818 126 A HN 0.925 nan 8.150 nan 0.000 0.445 127 E N -0.591 119.445 120.200 -0.273 0.000 2.077 127 E HA -0.160 4.190 4.350 0.000 0.000 0.193 127 E C 1.790 178.249 176.600 -0.235 0.000 0.989 127 E CA 1.705 57.945 56.400 -0.266 0.000 0.800 127 E CB -0.457 29.073 29.700 -0.282 0.000 0.746 127 E HN 0.852 nan 8.360 nan 0.000 0.452 128 H N -0.380 118.635 119.070 -0.092 0.000 2.357 128 H HA 0.038 4.594 4.556 0.000 0.000 0.301 128 H C 1.955 177.245 175.328 -0.064 0.000 1.082 128 H CA 1.151 57.168 56.048 -0.053 0.000 1.342 128 H CB -0.048 29.721 29.762 0.011 0.000 1.389 128 H HN 0.221 nan 8.280 nan 0.000 0.511 129 A N 0.773 123.598 122.820 0.009 0.000 1.908 129 A HA -0.158 4.162 4.320 0.000 0.000 0.218 129 A C 2.250 179.840 177.584 0.010 0.000 1.181 129 A CA 1.381 53.416 52.037 -0.004 0.000 0.627 129 A CB -0.753 18.207 19.000 -0.066 0.000 0.818 129 A HN 0.323 nan 8.150 nan 0.000 0.445 130 L N -1.174 120.024 121.223 -0.042 0.000 2.093 130 L HA -0.156 4.184 4.340 0.000 0.000 0.208 130 L C 2.592 179.461 176.870 -0.001 0.000 1.085 130 L CA 1.571 56.395 54.840 -0.027 0.000 0.755 130 L CB -0.358 41.650 42.059 -0.086 0.000 0.904 130 L HN 0.395 nan 8.230 nan 0.000 0.435 131 E N -0.200 119.996 120.200 -0.008 0.000 2.106 131 E HA -0.158 4.192 4.350 0.000 0.000 0.192 131 E C 2.051 178.685 176.600 0.056 0.000 0.984 131 E CA 1.547 57.954 56.400 0.012 0.000 0.806 131 E CB -0.068 29.633 29.700 0.001 0.000 0.750 131 E HN 0.281 nan 8.360 nan 0.000 0.458 132 T N 0.355 114.956 114.554 0.079 0.000 2.746 132 T HA -0.200 4.150 4.350 0.000 0.000 0.267 132 T C 1.656 176.464 174.700 0.179 0.000 1.039 132 T CA 1.446 63.635 62.100 0.149 0.000 1.142 132 T CB -0.318 68.623 68.868 0.122 0.000 0.866 132 T HN 0.148 nan 8.240 nan 0.000 0.444 133 Q N 1.661 121.535 119.800 0.124 0.000 2.096 133 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 133 Q C 2.012 178.059 176.000 0.077 0.000 0.982 133 Q CA 1.712 57.578 55.803 0.104 0.000 0.850 133 Q CB -0.270 28.524 28.738 0.093 0.000 0.901 133 Q HN 0.460 nan 8.270 nan 0.000 0.422 134 K N -0.025 120.414 120.400 0.066 0.000 2.057 134 K HA -0.112 4.208 4.320 0.000 0.000 0.207 134 K C 2.155 178.782 176.600 0.046 0.000 1.049 134 K CA 1.424 57.740 56.287 0.049 0.000 0.931 134 K CB -0.092 32.428 32.500 0.035 0.000 0.714 134 K HN 0.178 nan 8.250 nan 0.000 0.440 135 K N 0.894 121.347 120.400 0.087 0.000 2.148 135 K HA -0.032 4.288 4.320 0.000 0.000 0.204 135 K C 2.102 178.722 176.600 0.034 0.000 1.050 135 K CA 0.738 57.104 56.287 0.132 0.000 0.942 135 K CB -0.060 32.595 32.500 0.258 0.000 0.724 135 K HN 0.107 nan 8.250 nan 0.000 0.446 136 L N 0.799 121.962 121.223 -0.099 0.000 2.131 136 L HA -0.211 4.129 4.340 0.000 0.000 0.210 136 L C 2.510 178.943 176.870 -0.728 0.000 1.092 136 L CA 0.951 55.454 54.840 -0.561 0.000 0.759 136 L CB -0.224 41.577 42.059 -0.430 0.000 0.903 136 L HN 0.154 nan 8.230 nan 0.000 0.435 137 Q N 0.420 120.068 119.800 -0.253 0.000 2.096 137 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 137 Q C 1.986 177.931 176.000 -0.092 0.000 0.982 137 Q CA 1.700 57.466 55.803 -0.061 0.000 0.850 137 Q CB -0.024 28.743 28.738 0.048 0.000 0.901 137 Q HN 0.482 nan 8.270 nan 0.000 0.422 138 E N -0.592 119.547 120.200 -0.102 0.000 2.150 138 E HA -0.170 4.180 4.350 0.000 0.000 0.193 138 E C 1.814 178.353 176.600 -0.101 0.000 0.985 138 E CA 0.882 57.248 56.400 -0.057 0.000 0.814 138 E CB -0.168 29.526 29.700 -0.009 0.000 0.752 138 E HN 0.260 nan 8.360 nan 0.000 0.466 139 L N 0.147 121.218 121.223 -0.254 0.000 2.056 139 L HA -0.160 4.180 4.340 0.000 0.000 0.207 139 L C 1.918 178.672 176.870 -0.192 0.000 1.078 139 L CA 1.639 56.309 54.840 -0.283 0.000 0.749 139 L CB -0.451 41.291 42.059 -0.529 0.000 0.901 139 L HN 0.116 nan 8.230 nan 0.000 0.433 140 Y N -0.582 119.673 120.300 -0.075 0.000 2.242 140 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 140 Y C 2.535 178.414 175.900 -0.036 0.000 1.137 140 Y CA 0.530 58.596 58.100 -0.058 0.000 1.181 140 Y CB -0.635 37.795 38.460 -0.049 0.000 0.989 140 Y HN 0.333 nan 8.280 nan 0.000 0.527 141 A N 0.217 123.099 122.820 0.102 0.000 1.897 141 A HA -0.078 4.242 4.320 0.000 0.000 0.215 141 A C 0.726 178.328 177.584 0.030 0.000 1.181 141 A CA 1.091 53.164 52.037 0.060 0.000 0.620 141 A CB -0.230 18.796 19.000 0.044 0.000 0.821 141 A HN 0.331 nan 8.150 nan 0.000 0.443 142 N N 0.701 119.409 118.700 0.013 0.000 2.716 142 N HA 0.273 5.013 4.740 0.000 0.000 0.253 142 N C -3.234 172.273 175.510 -0.005 0.000 1.170 142 N CA -1.100 51.952 53.050 0.004 0.000 0.807 142 N CB 1.342 39.832 38.487 0.005 0.000 1.183 142 N HN 0.211 nan 8.380 nan 0.000 0.524 143 P HA 0.199 nan 4.420 nan 0.000 0.268 143 P C 0.200 177.492 177.300 -0.013 0.000 1.204 143 P CA 0.241 63.331 63.100 -0.017 0.000 0.768 143 P CB 1.318 32.998 31.700 -0.034 0.000 0.842 144 G N 2.618 111.419 108.800 0.002 0.000 2.827 144 G HA2 0.604 4.564 3.960 0.000 0.000 0.296 144 G HA3 0.604 4.564 3.960 0.000 0.000 0.296 144 G C -3.248 171.675 174.900 0.038 0.000 1.362 144 G CA -1.416 43.696 45.100 0.019 0.000 0.809 144 G HN 0.202 nan 8.290 nan 0.000 0.522 145 P HA 0.407 nan 4.420 nan 0.000 0.276 145 P C -0.545 176.821 177.300 0.110 0.000 1.230 145 P CA -0.301 62.840 63.100 0.068 0.000 0.776 145 P CB 1.493 33.230 31.700 0.062 0.000 0.888 146 V N 4.623 124.610 119.914 0.122 0.000 2.435 146 V HA 0.436 4.556 4.120 0.000 0.000 0.290 146 V C 0.148 176.327 176.094 0.142 0.000 1.030 146 V CA -0.649 61.763 62.300 0.187 0.000 0.881 146 V CB 1.940 33.881 31.823 0.196 0.000 0.983 146 V HN 0.399 nan 8.190 nan 0.000 0.445 147 V N 7.078 127.075 119.914 0.138 0.000 2.656 147 V HA 0.729 4.849 4.120 0.000 0.000 0.307 147 V C -0.887 175.157 176.094 -0.084 0.000 1.051 147 V CA -0.296 62.045 62.300 0.069 0.000 0.893 147 V CB 1.703 33.600 31.823 0.122 0.000 0.999 147 V HN 0.767 nan 8.190 nan 0.000 0.426 148 I N 5.830 126.225 120.570 -0.291 0.000 2.730 148 I HA 0.969 5.139 4.170 0.000 0.000 0.298 148 I C 0.539 175.959 176.117 -1.161 0.000 1.089 148 I CA 0.088 61.028 61.300 -0.600 0.000 1.041 148 I CB 2.238 40.184 38.000 -0.089 0.000 1.235 148 I HN 1.021 nan 8.210 nan 0.000 0.423 149 G N 3.343 111.231 108.800 -1.521 0.000 2.513 149 G HA2 0.598 4.558 3.960 0.000 0.000 0.182 149 G HA3 0.598 4.558 3.960 0.000 0.000 0.182 149 G C -2.089 172.421 174.900 -0.651 0.000 1.190 149 G CA 0.161 44.497 45.100 -1.274 0.000 0.987 149 G HN 0.914 nan 8.290 nan 0.000 0.479 150 A N -0.117 122.614 122.820 -0.149 0.000 2.408 150 A HA 0.755 5.075 4.320 0.000 0.000 0.295 150 A C 0.002 177.683 177.584 0.161 0.000 1.040 150 A CA -0.142 51.921 52.037 0.044 0.000 0.707 150 A CB 0.652 19.657 19.000 0.008 0.000 1.235 150 A HN 1.878 nan 8.150 nan 0.000 0.418 151 I N -0.101 120.520 120.570 0.085 0.000 3.211 151 I HA 0.561 4.731 4.170 0.000 0.000 0.297 151 I C -2.473 173.628 176.117 -0.027 0.000 1.095 151 I CA -2.296 58.995 61.300 -0.015 0.000 1.239 151 I CB 0.295 38.240 38.000 -0.092 0.000 1.455 151 I HN 0.259 nan 8.210 nan 0.000 0.630 152 P HA 0.173 nan 4.420 nan 0.000 0.268 152 P C 0.494 177.763 177.300 -0.052 0.000 1.205 152 P CA 0.805 63.894 63.100 -0.018 0.000 0.771 152 P CB 0.849 32.539 31.700 -0.017 0.000 0.858 153 G N 0.898 109.677 108.800 -0.034 0.000 2.176 153 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 153 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 153 G C 0.192 174.998 174.900 -0.156 0.000 0.979 153 G CA -0.153 44.907 45.100 -0.066 0.000 0.641 153 G HN 0.532 nan 8.290 nan 0.000 0.530 154 V N 1.743 121.521 119.914 -0.226 0.000 2.872 154 V HA 0.499 4.619 4.120 0.000 0.000 0.307 154 V C 1.096 176.902 176.094 -0.480 0.000 1.072 154 V CA 0.858 62.842 62.300 -0.528 0.000 1.148 154 V CB 1.400 32.766 31.823 -0.762 0.000 0.954 154 V HN 1.098 nan 8.190 nan 0.000 0.490 158 G N 2.374 111.409 108.800 0.392 0.000 2.556 158 G HA2 -0.248 3.713 3.960 0.000 0.000 0.220 158 G HA3 -0.248 3.713 3.960 0.000 0.000 0.220 158 G C -0.874 174.216 174.900 0.316 0.000 1.156 158 G CA 1.817 47.061 45.100 0.239 0.000 0.766 158 G HN 0.251 nan 8.290 nan 0.000 0.583 159 P HA 0.036 nan 4.420 nan 0.000 0.220 159 P C 2.035 179.498 177.300 0.272 0.000 1.148 159 P CA 1.655 64.883 63.100 0.214 0.000 0.803 159 P CB -0.104 31.677 31.700 0.135 0.000 0.782 160 A N -1.443 121.541 122.820 0.273 0.000 1.898 160 A HA -0.194 4.126 4.320 0.000 0.000 0.216 160 A C 1.993 179.856 177.584 0.464 0.000 1.181 160 A CA 1.296 53.495 52.037 0.269 0.000 0.620 160 A CB -1.797 17.274 19.000 0.118 0.000 0.819 160 A HN 0.116 nan 8.150 nan 0.000 0.442 161 Y N 0.189 120.792 120.300 0.506 0.000 2.181 161 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 161 Y C 2.520 178.658 175.900 0.398 0.000 1.146 161 Y CA 1.740 60.077 58.100 0.394 0.000 1.164 161 Y CB -0.325 38.318 38.460 0.305 0.000 0.982 161 Y HN 0.403 nan 8.280 nan 0.000 0.515 162 E N -0.517 120.010 120.200 0.545 0.000 2.038 162 E HA -0.262 4.088 4.350 0.000 0.000 0.195 162 E C 2.005 178.813 176.600 0.346 0.000 1.000 162 E CA 1.581 58.246 56.400 0.441 0.000 0.803 162 E CB -0.484 29.389 29.700 0.288 0.000 0.750 162 E HN 0.434 nan 8.360 nan 0.000 0.448 163 F N 1.240 121.296 119.950 0.176 0.000 2.095 163 F HA -0.266 4.261 4.527 0.000 0.000 0.298 163 F C 2.271 178.151 175.800 0.133 0.000 1.104 163 F CA 1.602 59.663 58.000 0.101 0.000 1.232 163 F CB -0.277 38.778 39.000 0.091 0.000 0.987 163 F HN -0.019 nan 8.300 nan 0.000 0.475 164 A N 0.319 123.321 122.820 0.304 0.000 1.892 164 A HA -0.202 4.118 4.320 0.000 0.000 0.218 164 A C 2.077 179.701 177.584 0.066 0.000 1.188 164 A CA 1.864 54.001 52.037 0.166 0.000 0.631 164 A CB -1.075 18.060 19.000 0.225 0.000 0.822 164 A HN 0.407 nan 8.150 nan 0.000 0.447 165 L N -1.117 120.186 121.223 0.133 0.000 2.156 165 L HA -0.016 4.324 4.340 0.000 0.000 0.208 165 L C 2.624 179.641 176.870 0.245 0.000 1.095 165 L CA 1.576 56.507 54.840 0.152 0.000 0.770 165 L CB -1.273 40.854 42.059 0.113 0.000 0.914 165 L HN 0.451 nan 8.230 nan 0.000 0.439 166 M N -1.264 118.438 119.600 0.171 0.000 2.117 166 M HA -0.226 4.254 4.480 0.000 0.000 0.262 166 M C 2.147 178.502 176.300 0.091 0.000 1.065 166 M CA 1.388 56.776 55.300 0.146 0.000 1.114 166 M CB -0.343 32.159 32.600 -0.164 0.000 1.361 166 M HN 0.177 nan 8.290 nan 0.000 0.408 167 L N -0.293 120.841 121.223 -0.148 0.000 2.056 167 L HA -0.203 4.137 4.340 0.000 0.000 0.207 167 L C 2.435 179.332 176.870 0.044 0.000 1.078 167 L CA 2.168 56.916 54.840 -0.154 0.000 0.749 167 L CB -0.892 40.955 42.059 -0.353 0.000 0.901 167 L HN 0.341 nan 8.230 nan 0.000 0.433 168 H N -1.912 117.170 119.070 0.019 0.000 2.319 168 H HA -0.298 4.258 4.556 0.000 0.000 0.299 168 H C 2.111 177.503 175.328 0.108 0.000 1.092 168 H CA 2.413 58.489 56.048 0.046 0.000 1.302 168 H CB -0.575 29.198 29.762 0.019 0.000 1.373 168 H HN 0.503 nan 8.280 nan 0.000 0.497 169 Y N 1.056 121.327 120.300 -0.049 0.000 2.128 169 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 169 Y C 2.622 178.505 175.900 -0.028 0.000 1.154 169 Y CA 2.208 60.280 58.100 -0.047 0.000 1.149 169 Y CB -0.416 38.131 38.460 0.146 0.000 0.976 169 Y HN 0.415 nan 8.280 nan 0.000 0.505 170 E N 0.372 120.667 120.200 0.159 0.000 2.058 170 E HA -0.214 4.136 4.350 0.000 0.000 0.194 170 E C 2.017 178.527 176.600 -0.150 0.000 0.997 170 E CA 2.080 58.514 56.400 0.056 0.000 0.801 170 E CB -0.635 29.193 29.700 0.214 0.000 0.746 170 E HN 0.620 nan 8.360 nan 0.000 0.450 171 L N 0.063 121.221 121.223 -0.109 0.000 2.083 171 L HA -0.138 4.202 4.340 0.000 0.000 0.209 171 L C 2.552 179.325 176.870 -0.162 0.000 1.083 171 L CA 1.347 56.122 54.840 -0.107 0.000 0.752 171 L CB -0.322 41.720 42.059 -0.028 0.000 0.899 171 L HN 0.078 nan 8.230 nan 0.000 0.433 172 K N -0.342 119.901 120.400 -0.262 0.000 2.103 172 K HA -0.097 4.223 4.320 0.000 0.000 0.204 172 K C 2.095 178.540 176.600 -0.259 0.000 1.052 172 K CA 0.683 56.815 56.287 -0.259 0.000 0.945 172 K CB 0.101 32.391 32.500 -0.350 0.000 0.722 172 K HN 0.081 nan 8.250 nan 0.000 0.443 173 K N 0.750 120.933 120.400 -0.361 0.000 2.211 173 K HA -0.083 4.237 4.320 0.000 0.000 0.203 173 K C 1.801 178.275 176.600 -0.211 0.000 1.050 173 K CA 1.093 57.183 56.287 -0.328 0.000 0.945 173 K CB -0.018 32.214 32.500 -0.446 0.000 0.732 173 K HN 0.130 nan 8.250 nan 0.000 0.451 174 R N -0.485 119.896 120.500 -0.198 0.000 2.297 174 R HA 0.041 4.381 4.340 0.000 0.000 0.197 174 R C 0.773 177.022 176.300 -0.084 0.000 0.943 174 R CA 0.539 56.547 56.100 -0.153 0.000 1.038 174 R CB 0.196 30.368 30.300 -0.213 0.000 0.957 174 R HN 0.277 nan 8.270 nan 0.000 0.484 175 G N 2.205 110.962 108.800 -0.072 0.000 2.221 175 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 175 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 175 G C 0.459 175.421 174.900 0.103 0.000 1.041 175 G CA 0.629 45.729 45.100 0.001 0.000 0.807 175 G HN 0.543 nan 8.290 nan 0.000 0.502 176 I N -3.913 116.694 120.570 0.063 0.000 4.160 176 I HA 0.481 4.651 4.170 0.000 0.000 0.325 176 I C 1.720 177.848 176.117 0.019 0.000 1.455 176 I CA -0.234 61.097 61.300 0.052 0.000 1.142 176 I CB 0.367 38.362 38.000 -0.009 0.000 1.262 176 I HN 0.012 nan 8.210 nan 0.000 0.483 177 R N 2.440 122.981 120.500 0.069 0.000 2.120 177 R HA -0.212 4.128 4.340 0.000 0.000 0.234 177 R C 2.047 178.411 176.300 0.107 0.000 1.123 177 R CA 2.461 58.599 56.100 0.063 0.000 0.975 177 R CB -1.009 29.308 30.300 0.028 0.000 0.866 177 R HN 0.766 nan 8.270 nan 0.000 0.446 178 Y N -1.195 119.111 120.300 0.011 0.000 2.639 178 Y HA 0.152 4.702 4.550 0.000 0.000 0.297 178 Y C 0.965 176.878 175.900 0.020 0.000 1.151 178 Y CA 0.605 58.716 58.100 0.019 0.000 1.335 178 Y CB 0.039 38.506 38.460 0.012 0.000 0.994 178 Y HN -0.076 nan 8.280 nan 0.000 0.548 179 K N 0.486 120.635 120.400 -0.418 0.000 2.358 179 K HA 0.266 4.586 4.320 0.000 0.000 0.197 179 K C -0.624 175.893 176.600 -0.140 0.000 1.025 179 K CA 0.105 56.171 56.287 -0.370 0.000 1.104 179 K CB 1.113 33.357 32.500 -0.425 0.000 0.855 179 K HN 0.103 nan 8.250 nan 0.000 0.531 180 V N 3.542 123.417 119.914 -0.064 0.000 2.340 180 V HA 0.215 4.335 4.120 0.000 0.000 0.277 180 V C -2.591 173.517 176.094 0.024 0.000 1.017 180 V CA -2.118 60.177 62.300 -0.009 0.000 0.820 180 V CB 1.033 32.860 31.823 0.007 0.000 1.028 180 V HN -0.011 nan 8.190 nan 0.000 0.436 181 P HA 0.254 nan 4.420 nan 0.000 0.265 181 P C -0.479 176.850 177.300 0.049 0.000 1.193 181 P CA 0.356 63.478 63.100 0.038 0.000 0.765 181 P CB 0.410 32.131 31.700 0.035 0.000 0.823 182 M N 2.027 121.653 119.600 0.043 0.000 2.326 182 M HA 0.375 4.855 4.480 0.000 0.000 0.306 182 M C -0.582 175.741 176.300 0.039 0.000 1.054 182 M CA -0.163 55.162 55.300 0.043 0.000 0.922 182 M CB 2.339 34.952 32.600 0.021 0.000 1.632 182 M HN 0.160 nan 8.290 nan 0.000 0.436 183 T N 2.308 116.902 114.554 0.066 0.000 2.886 183 T HA 0.556 4.906 4.350 0.000 0.000 0.292 183 T C -1.517 173.260 174.700 0.129 0.000 1.012 183 T CA -0.462 61.695 62.100 0.094 0.000 0.982 183 T CB 1.486 70.398 68.868 0.074 0.000 1.018 183 T HN 0.423 nan 8.240 nan 0.000 0.451 184 F N 3.714 123.692 119.950 0.047 0.000 2.426 184 F HA 0.680 5.207 4.527 0.000 0.000 0.348 184 F C -0.856 174.995 175.800 0.086 0.000 1.124 184 F CA -1.084 56.944 58.000 0.048 0.000 1.008 184 F CB 0.548 39.644 39.000 0.160 0.000 1.139 184 F HN 0.422 nan 8.300 nan 0.000 0.452 185 I N 5.355 125.728 120.570 -0.327 0.000 2.418 185 I HA 0.365 4.535 4.170 0.000 0.000 0.287 185 I C -0.362 175.634 176.117 -0.202 0.000 1.008 185 I CA -0.483 60.724 61.300 -0.156 0.000 1.104 185 I CB 2.060 40.022 38.000 -0.063 0.000 1.264 185 I HN 0.490 nan 8.210 nan 0.000 0.438 186 T N 2.124 116.652 114.554 -0.042 0.000 2.909 186 T HA 0.235 4.585 4.350 0.000 0.000 0.299 186 T C 0.846 175.581 174.700 0.058 0.000 1.073 186 T CA -0.404 61.715 62.100 0.030 0.000 0.999 186 T CB 1.624 70.572 68.868 0.133 0.000 1.098 186 T HN 0.674 nan 8.240 nan 0.000 0.477 187 S N 2.098 117.866 115.700 0.114 0.000 2.489 187 S HA 0.106 4.576 4.470 0.000 0.000 0.228 187 S C 0.536 175.096 174.600 -0.067 0.000 0.995 187 S CA 0.079 58.315 58.200 0.060 0.000 0.934 187 S CB -0.468 62.798 63.200 0.110 0.000 0.771 187 S HN 0.800 nan 8.310 nan 0.000 0.522 188 E N 2.991 123.082 120.200 -0.181 0.000 2.442 188 E HA 0.034 4.384 4.350 0.000 0.000 0.262 188 E C -1.537 174.821 176.600 -0.404 0.000 1.004 188 E CA -1.217 54.880 56.400 -0.505 0.000 0.928 188 E CB 0.383 29.734 29.700 -0.582 0.000 0.937 188 E HN 0.244 nan 8.360 nan 0.000 0.446 189 P HA -0.111 nan 4.420 nan 0.000 0.229 189 P C -0.708 176.529 177.300 -0.106 0.000 1.160 189 P CA 1.328 64.255 63.100 -0.288 0.000 0.777 189 P CB 0.034 31.567 31.700 -0.278 0.000 0.814 190 Y N -3.991 116.217 120.300 -0.153 0.000 2.656 190 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 190 Y C -0.787 174.969 175.900 -0.240 0.000 1.179 190 Y CA -2.343 55.670 58.100 -0.146 0.000 1.050 190 Y CB -0.250 38.132 38.460 -0.129 0.000 1.308 190 Y HN -0.417 nan 8.280 nan 0.000 0.456 191 L N 2.655 123.784 121.223 -0.157 0.000 2.456 191 L HA 0.449 4.790 4.340 0.000 0.000 0.272 191 L C 1.302 177.929 176.870 -0.405 0.000 1.189 191 L CA 1.546 56.178 54.840 -0.345 0.000 0.846 191 L CB 0.201 41.836 42.059 -0.706 0.000 1.111 191 L HN 1.175 nan 8.230 nan 0.000 0.475 192 G N 1.225 109.555 108.800 -0.784 0.000 2.137 192 G HA2 -0.315 3.645 3.960 0.000 0.000 0.237 192 G HA3 -0.315 3.645 3.960 0.000 0.000 0.237 192 G C 1.204 175.321 174.900 -1.304 0.000 1.002 192 G CA 0.527 44.809 45.100 -1.363 0.000 0.702 192 G HN 0.832 nan 8.290 nan 0.000 0.515 193 H N -0.350 118.064 119.070 -1.095 0.000 2.343 193 H HA 0.034 4.590 4.556 0.000 0.000 0.303 193 H C 2.101 177.024 175.328 -0.674 0.000 1.068 193 H CA 2.049 57.568 56.048 -0.882 0.000 1.359 193 H CB -0.086 29.026 29.762 -1.083 0.000 1.402 193 H HN 0.790 nan 8.280 nan 0.000 0.515 194 F N -1.316 118.409 119.950 -0.375 0.000 2.794 194 F HA -0.215 4.312 4.527 0.000 0.000 0.335 194 F C 1.587 177.329 175.800 -0.097 0.000 0.653 194 F CA 1.567 59.412 58.000 -0.259 0.000 1.266 194 F CB -1.930 36.914 39.000 -0.260 0.000 1.666 194 F HN 0.469 nan 8.300 nan 0.000 0.314 195 G N -0.571 108.257 108.800 0.046 0.000 2.143 195 G HA2 -0.055 3.905 3.960 0.000 0.000 0.248 195 G HA3 -0.055 3.905 3.960 0.000 0.000 0.248 195 G C 0.518 175.438 174.900 0.032 0.000 0.991 195 G CA 0.584 45.799 45.100 0.192 0.000 0.689 195 G HN 1.769 nan 8.290 nan 0.000 0.522 196 V N -3.573 116.213 119.914 -0.213 0.000 3.330 196 V HA 0.678 4.798 4.120 0.000 0.000 0.309 196 V C 1.648 177.533 176.094 -0.349 0.000 1.481 196 V CA 1.023 63.209 62.300 -0.189 0.000 1.068 196 V CB 0.130 31.903 31.823 -0.082 0.000 0.935 196 V HN 2.129 nan 8.190 nan 0.000 0.453 197 G N -0.043 108.247 108.800 -0.850 0.000 2.198 197 G HA2 0.210 4.170 3.960 0.000 0.000 0.260 197 G HA3 0.210 4.170 3.960 0.000 0.000 0.260 197 G C 1.205 175.893 174.900 -0.355 0.000 1.025 197 G CA 0.399 45.096 45.100 -0.671 0.000 0.769 197 G HN 2.565 nan 8.290 nan 0.000 0.507 198 G N -1.566 106.979 108.800 -0.425 0.000 2.712 198 G HA2 0.157 4.117 3.960 0.000 0.000 0.686 198 G HA3 0.157 4.117 3.960 0.000 0.000 0.686 198 G C -0.459 174.385 174.900 -0.094 0.000 1.321 198 G CA -0.244 44.736 45.100 -0.199 0.000 0.813 198 G HN 1.340 nan 8.290 nan 0.000 0.599 199 I N 2.832 123.390 120.570 -0.021 0.000 2.466 199 I HA 0.557 4.727 4.170 0.000 0.000 0.279 199 I C 1.168 177.341 176.117 0.092 0.000 1.033 199 I CA 0.449 61.778 61.300 0.048 0.000 1.123 199 I CB 0.805 38.876 38.000 0.117 0.000 1.237 199 I HN 2.015 nan 8.210 nan 0.000 0.460 200 G N 4.763 113.589 108.800 0.044 0.000 2.574 200 G HA2 -0.286 3.674 3.960 0.000 0.000 0.286 200 G HA3 -0.286 3.674 3.960 0.000 0.000 0.286 200 G C 0.494 175.408 174.900 0.024 0.000 1.212 200 G CA 0.190 45.318 45.100 0.047 0.000 0.979 200 G HN 0.961 nan 8.290 nan 0.000 0.557 201 A N 0.276 123.119 122.820 0.037 0.000 3.105 201 A HA 0.621 4.941 4.320 0.000 0.000 0.272 201 A C 1.966 179.563 177.584 0.022 0.000 1.466 201 A CA 1.370 53.408 52.037 0.001 0.000 1.101 201 A CB -0.714 18.285 19.000 -0.002 0.000 1.065 201 A HN 2.028 nan 8.150 nan 0.000 0.643 202 S N 0.350 116.077 115.700 0.044 0.000 2.382 202 S HA -0.236 4.234 4.470 0.000 0.000 0.228 202 S C 1.890 176.407 174.600 -0.137 0.000 1.027 202 S CA 1.403 59.640 58.200 0.061 0.000 0.991 202 S CB -0.309 62.898 63.200 0.011 0.000 0.823 202 S HN 0.687 nan 8.310 nan 0.000 0.469 203 K N 1.393 121.679 120.400 -0.190 0.000 2.032 203 K HA -0.123 4.197 4.320 0.000 0.000 0.209 203 K C 2.566 179.030 176.600 -0.226 0.000 1.048 203 K CA 1.389 57.531 56.287 -0.243 0.000 0.927 203 K CB -0.229 32.098 32.500 -0.289 0.000 0.712 203 K HN 0.364 nan 8.250 nan 0.000 0.441 204 R N 0.667 121.076 120.500 -0.152 0.000 2.092 204 R HA -0.062 4.278 4.340 0.000 0.000 0.231 204 R C 2.498 178.747 176.300 -0.084 0.000 1.119 204 R CA 1.121 57.159 56.100 -0.105 0.000 0.970 204 R CB -0.252 30.008 30.300 -0.066 0.000 0.864 204 R HN 0.303 nan 8.270 nan 0.000 0.440 205 L N 0.109 121.299 121.223 -0.055 0.000 1.989 205 L HA -0.187 4.153 4.340 0.000 0.000 0.211 205 L C 1.907 178.721 176.870 -0.092 0.000 1.071 205 L CA 1.456 56.286 54.840 -0.016 0.000 0.749 205 L CB -0.157 41.952 42.059 0.082 0.000 0.890 205 L HN 0.049 nan 8.230 nan 0.000 0.431 206 V N -0.324 119.463 119.914 -0.211 0.000 2.379 206 V HA -0.226 3.894 4.120 0.000 0.000 0.245 206 V C 2.366 178.138 176.094 -0.537 0.000 1.044 206 V CA 1.858 63.886 62.300 -0.452 0.000 1.036 206 V CB -0.644 30.763 31.823 -0.693 0.000 0.664 206 V HN 0.466 nan 8.190 nan 0.000 0.453 207 E N 0.259 120.202 120.200 -0.429 0.000 2.070 207 E HA -0.266 4.084 4.350 0.000 0.000 0.197 207 E C 1.971 178.544 176.600 -0.045 0.000 1.004 207 E CA 1.693 57.925 56.400 -0.280 0.000 0.805 207 E CB -0.185 29.410 29.700 -0.176 0.000 0.744 207 E HN 0.600 nan 8.360 nan 0.000 0.451 208 D N 0.374 120.748 120.400 -0.043 0.000 2.144 208 D HA -0.120 4.520 4.640 0.000 0.000 0.200 208 D C 1.951 178.273 176.300 0.036 0.000 0.978 208 D CA 0.502 54.513 54.000 0.019 0.000 0.833 208 D CB -0.178 40.628 40.800 0.010 0.000 0.961 208 D HN 0.060 nan 8.370 nan 0.000 0.470 209 L N -0.035 121.188 121.223 -0.001 0.000 2.056 209 L HA -0.112 4.228 4.340 0.000 0.000 0.207 209 L C 1.966 178.921 176.870 0.142 0.000 1.078 209 L CA 1.355 56.207 54.840 0.019 0.000 0.749 209 L CB -0.451 41.566 42.059 -0.070 0.000 0.901 209 L HN -0.133 nan 8.230 nan 0.000 0.433 210 F N -0.060 119.819 119.950 -0.117 0.000 2.146 210 F HA -0.065 4.462 4.527 0.000 0.000 0.298 210 F C 2.557 178.372 175.800 0.025 0.000 1.096 210 F CA 0.772 58.733 58.000 -0.065 0.000 1.275 210 F CB -1.487 37.484 39.000 -0.048 0.000 1.008 210 F HN 0.196 nan 8.300 nan 0.000 0.480 211 A N -0.336 122.639 122.820 0.258 0.000 1.933 211 A HA -0.179 4.141 4.320 0.000 0.000 0.218 211 A C 2.145 179.784 177.584 0.092 0.000 1.175 211 A CA 1.627 53.768 52.037 0.175 0.000 0.628 211 A CB -0.717 18.384 19.000 0.169 0.000 0.814 211 A HN 0.415 nan 8.150 nan 0.000 0.444 212 E N -0.875 119.367 120.200 0.070 0.000 2.208 212 E HA -0.072 4.278 4.350 0.000 0.000 0.193 212 E C 1.440 178.048 176.600 0.014 0.000 0.988 212 E CA 0.665 57.091 56.400 0.044 0.000 0.828 212 E CB -0.001 29.725 29.700 0.043 0.000 0.763 212 E HN 0.486 nan 8.360 nan 0.000 0.478 213 R N 0.228 120.694 120.500 -0.057 0.000 2.546 213 R HA 0.144 4.484 4.340 0.000 0.000 0.320 213 R C -0.217 175.944 176.300 -0.231 0.000 1.021 213 R CA -0.099 55.862 56.100 -0.232 0.000 1.088 213 R CB 0.037 30.011 30.300 -0.542 0.000 1.278 213 R HN 0.079 nan 8.270 nan 0.000 0.557 214 N N 1.073 119.734 118.700 -0.064 0.000 2.740 214 N HA -0.152 4.588 4.740 0.000 0.000 0.248 214 N C -0.944 174.530 175.510 -0.061 0.000 1.062 214 N CA 0.225 53.265 53.050 -0.016 0.000 0.704 214 N CB -0.244 38.264 38.487 0.034 0.000 0.968 214 N HN 0.161 nan 8.380 nan 0.000 0.547 215 I N 0.710 121.206 120.570 -0.124 0.000 2.307 215 I HA 0.223 4.393 4.170 0.000 0.000 0.289 215 I C 0.511 176.655 176.117 0.045 0.000 1.021 215 I CA -0.400 60.773 61.300 -0.213 0.000 1.224 215 I CB 0.762 38.275 38.000 -0.811 0.000 1.376 215 I HN 0.143 nan 8.210 nan 0.000 0.470 216 D N 7.494 127.934 120.400 0.067 0.000 2.357 216 D HA 0.339 4.979 4.640 0.000 0.000 0.242 216 D C -0.322 176.140 176.300 0.270 0.000 1.153 216 D CA 0.466 54.517 54.000 0.085 0.000 0.918 216 D CB 1.430 42.231 40.800 0.001 0.000 1.181 216 D HN 0.521 nan 8.370 nan 0.000 0.435 217 W N -0.246 121.129 121.300 0.125 0.000 3.248 217 W HA 0.581 5.241 4.660 0.000 0.000 0.311 217 W C -1.962 174.612 176.519 0.090 0.000 1.258 217 W CA -0.912 56.543 57.345 0.184 0.000 1.191 217 W CB 0.278 29.947 29.460 0.348 0.000 1.389 217 W HN 0.114 nan 8.180 nan 0.000 0.561 218 I N 2.470 123.251 120.570 0.351 0.000 2.500 218 I HA 0.573 4.743 4.170 0.000 0.000 0.286 218 I C -0.016 176.233 176.117 0.221 0.000 1.063 218 I CA -0.652 60.729 61.300 0.135 0.000 1.062 218 I CB 1.623 39.506 38.000 -0.194 0.000 1.223 218 I HN 0.584 nan 8.210 nan 0.000 0.435 219 A N 4.036 127.034 122.820 0.297 0.000 2.313 219 A HA 0.720 5.040 4.320 0.000 0.000 0.323 219 A C 0.505 178.143 177.584 0.091 0.000 1.133 219 A CA -0.431 51.718 52.037 0.186 0.000 0.847 219 A CB 0.912 20.037 19.000 0.207 0.000 1.308 219 A HN 0.807 nan 8.150 nan 0.000 0.475 220 N N -2.047 116.670 118.700 0.030 0.000 2.780 220 N HA -0.155 4.585 4.740 0.000 0.000 0.248 220 N C -0.471 175.062 175.510 0.039 0.000 1.102 220 N CA 1.191 54.248 53.050 0.012 0.000 0.697 220 N CB -1.655 36.852 38.487 0.033 0.000 1.028 220 N HN 1.641 nan 8.380 nan 0.000 0.554 221 V N -3.892 116.045 119.914 0.038 0.000 3.102 221 V HA 1.004 5.124 4.120 0.000 0.000 0.312 221 V C -0.053 176.090 176.094 0.081 0.000 1.135 221 V CA -0.624 61.729 62.300 0.089 0.000 1.022 221 V CB 2.156 34.050 31.823 0.118 0.000 1.056 221 V HN 0.326 nan 8.190 nan 0.000 0.436 222 A N 1.791 124.685 122.820 0.123 0.000 2.267 222 A HA 0.746 5.066 4.320 0.000 0.000 0.315 222 A C -0.384 177.258 177.584 0.097 0.000 1.297 222 A CA -0.610 51.474 52.037 0.079 0.000 0.865 222 A CB 0.862 19.894 19.000 0.053 0.000 1.165 222 A HN 1.263 nan 8.150 nan 0.000 0.513 223 V N 4.658 124.596 119.914 0.039 0.000 2.450 223 V HA 0.041 4.161 4.120 0.000 0.000 0.281 223 V C 0.946 176.999 176.094 -0.069 0.000 1.019 223 V CA 0.393 62.678 62.300 -0.026 0.000 1.062 223 V CB 0.526 32.224 31.823 -0.207 0.000 0.979 223 V HN 0.944 nan 8.190 nan 0.000 0.477 224 K N 3.417 123.791 120.400 -0.045 0.000 2.244 224 K HA 0.426 4.746 4.320 0.000 0.000 0.200 224 K C 0.483 177.032 176.600 -0.085 0.000 1.052 224 K CA 0.871 57.124 56.287 -0.055 0.000 0.980 224 K CB 0.889 33.368 32.500 -0.035 0.000 0.838 224 K HN 0.715 nan 8.250 nan 0.000 0.481 225 A N 0.964 123.722 122.820 -0.103 0.000 2.547 225 A HA 0.674 4.994 4.320 0.000 0.000 0.297 225 A C -1.365 176.134 177.584 -0.143 0.000 1.056 225 A CA -0.653 51.318 52.037 -0.110 0.000 0.688 225 A CB 1.177 20.131 19.000 -0.076 0.000 1.282 225 A HN 0.088 nan 8.150 nan 0.000 0.400 226 I N 2.501 122.981 120.570 -0.150 0.000 2.410 226 I HA 0.336 4.506 4.170 0.000 0.000 0.286 226 I C -0.173 175.889 176.117 -0.092 0.000 1.009 226 I CA -0.250 60.962 61.300 -0.146 0.000 1.111 226 I CB 1.721 39.598 38.000 -0.205 0.000 1.262 226 I HN 0.657 nan 8.210 nan 0.000 0.443 227 E N 6.610 126.772 120.200 -0.064 0.000 2.254 227 E HA 0.353 4.703 4.350 0.000 0.000 0.258 227 E C -1.929 174.648 176.600 -0.038 0.000 1.033 227 E CA -1.786 54.586 56.400 -0.047 0.000 0.893 227 E CB 0.566 30.245 29.700 -0.035 0.000 1.204 227 E HN 0.234 nan 8.360 nan 0.000 0.425 228 P HA -0.146 nan 4.420 nan 0.000 0.221 228 P C 0.415 177.710 177.300 -0.007 0.000 1.145 228 P CA 1.448 64.535 63.100 -0.022 0.000 0.795 228 P CB 0.194 31.883 31.700 -0.019 0.000 0.775 229 D N -2.373 118.024 120.400 -0.004 0.000 2.520 229 D HA 0.048 4.689 4.640 0.000 0.000 0.223 229 D C 0.362 176.673 176.300 0.017 0.000 1.186 229 D CA 0.110 54.115 54.000 0.009 0.000 0.821 229 D CB 0.243 41.047 40.800 0.006 0.000 1.072 229 D HN 0.223 nan 8.370 nan 0.000 0.518 230 K N -0.752 119.656 120.400 0.012 0.000 2.579 230 K HA 0.575 4.895 4.320 0.000 0.000 0.284 230 K C -1.764 174.848 176.600 0.020 0.000 0.990 230 K CA -0.946 55.357 56.287 0.026 0.000 0.880 230 K CB 1.891 34.403 32.500 0.021 0.000 1.488 230 K HN -0.169 nan 8.250 nan 0.000 0.425 231 V N 2.114 122.060 119.914 0.053 0.000 2.495 231 V HA 0.460 4.580 4.120 0.000 0.000 0.298 231 V C -0.470 175.674 176.094 0.083 0.000 1.031 231 V CA -0.779 61.547 62.300 0.043 0.000 0.871 231 V CB 1.387 33.266 31.823 0.093 0.000 0.988 231 V HN 0.615 nan 8.190 nan 0.000 0.432 232 I N 6.049 126.634 120.570 0.024 0.000 2.362 232 I HA 0.487 4.657 4.170 0.000 0.000 0.289 232 I C -0.771 175.384 176.117 0.064 0.000 0.994 232 I CA -0.582 60.721 61.300 0.005 0.000 1.158 232 I CB 1.111 39.080 38.000 -0.051 0.000 1.315 232 I HN 0.740 nan 8.210 nan 0.000 0.451 233 Y N 3.373 123.680 120.300 0.012 0.000 2.562 233 Y HA 0.739 5.289 4.550 0.000 0.000 0.343 233 Y C -0.717 175.227 175.900 0.073 0.000 1.025 233 Y CA -1.354 56.761 58.100 0.025 0.000 1.082 233 Y CB 1.032 39.516 38.460 0.040 0.000 1.264 233 Y HN 0.484 nan 8.280 nan 0.000 0.478 234 E N 1.737 122.033 120.200 0.161 0.000 2.183 234 E HA 0.278 4.628 4.350 0.000 0.000 0.271 234 E C -1.358 175.371 176.600 0.215 0.000 0.919 234 E CA -0.934 55.526 56.400 0.100 0.000 0.781 234 E CB 1.272 30.994 29.700 0.038 0.000 1.140 234 E HN 0.831 nan 8.360 nan 0.000 0.402 235 D N 2.700 123.229 120.400 0.214 0.000 2.466 235 D HA 0.070 4.710 4.640 0.000 0.000 0.262 235 D C 1.035 177.403 176.300 0.114 0.000 1.177 235 D CA -0.430 53.692 54.000 0.203 0.000 1.035 235 D CB 0.568 41.517 40.800 0.247 0.000 1.105 235 D HN 0.455 nan 8.370 nan 0.000 0.551 236 L N -0.593 120.686 121.223 0.092 0.000 2.376 236 L HA 0.005 4.345 4.340 0.000 0.000 0.219 236 L C 1.460 178.358 176.870 0.047 0.000 1.133 236 L CA 0.753 55.628 54.840 0.059 0.000 0.816 236 L CB -0.673 41.415 42.059 0.049 0.000 0.933 236 L HN 0.396 nan 8.230 nan 0.000 0.449 237 N N -0.242 118.491 118.700 0.056 0.000 2.515 237 N HA -0.006 4.734 4.740 0.000 0.000 0.185 237 N C 1.267 176.790 175.510 0.022 0.000 1.109 237 N CA 0.629 53.702 53.050 0.039 0.000 0.903 237 N CB 0.275 38.790 38.487 0.046 0.000 0.969 237 N HN 0.371 nan 8.380 nan 0.000 0.450 238 G N 0.204 109.019 108.800 0.025 0.000 2.157 238 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 238 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 238 G C -0.360 174.521 174.900 -0.030 0.000 0.979 238 G CA -0.413 44.688 45.100 0.001 0.000 0.650 238 G HN 0.264 nan 8.290 nan 0.000 0.529 239 N N 1.412 120.091 118.700 -0.036 0.000 2.529 239 N HA 0.483 5.223 4.740 0.000 0.000 0.278 239 N C 0.523 175.881 175.510 -0.253 0.000 1.146 239 N CA 0.816 53.781 53.050 -0.142 0.000 0.980 239 N CB 1.283 39.684 38.487 -0.143 0.000 1.124 239 N HN 0.541 nan 8.380 nan 0.000 0.458 240 T N -0.823 113.506 114.554 -0.375 0.000 2.902 240 T HA 0.595 4.945 4.350 0.000 0.000 0.283 240 T C -0.417 173.853 174.700 -0.717 0.000 1.009 240 T CA -0.562 61.296 62.100 -0.404 0.000 1.051 240 T CB 1.045 69.771 68.868 -0.236 0.000 0.999 240 T HN 0.469 nan 8.240 nan 0.000 0.474 241 H N -0.487 118.286 119.070 -0.495 0.000 2.907 241 H HA 0.703 5.259 4.556 0.000 0.000 0.361 241 H C -0.592 174.462 175.328 -0.457 0.000 1.194 241 H CA -0.980 54.746 56.048 -0.536 0.000 1.152 241 H CB 1.623 30.914 29.762 -0.785 0.000 1.867 241 H HN 0.710 nan 8.280 nan 0.000 0.561 242 E N 0.431 120.580 120.200 -0.085 0.000 2.317 242 E HA 0.523 4.873 4.350 0.000 0.000 0.270 242 E C -1.377 175.294 176.600 0.118 0.000 0.885 242 E CA -1.079 55.326 56.400 0.007 0.000 0.760 242 E CB 3.575 33.272 29.700 -0.004 0.000 1.227 242 E HN 0.174 nan 8.360 nan 0.000 0.434 243 V N 2.966 122.975 119.914 0.159 0.000 2.638 243 V HA 0.446 4.566 4.120 0.000 0.000 0.306 243 V C -2.575 173.580 176.094 0.102 0.000 1.052 243 V CA -2.484 59.908 62.300 0.153 0.000 0.885 243 V CB 2.035 33.981 31.823 0.205 0.000 0.999 243 V HN 0.509 nan 8.190 nan 0.000 0.424 244 P HA 0.393 nan 4.420 nan 0.000 0.268 244 P C -0.965 176.377 177.300 0.070 0.000 1.205 244 P CA 0.036 63.171 63.100 0.060 0.000 0.771 244 P CB 1.172 32.900 31.700 0.047 0.000 0.858 245 A N 2.742 125.600 122.820 0.064 0.000 2.456 245 A HA 0.356 4.676 4.320 0.000 0.000 0.288 245 A C 0.599 178.224 177.584 0.068 0.000 1.042 245 A CA -0.538 51.545 52.037 0.077 0.000 0.738 245 A CB 1.445 20.496 19.000 0.085 0.000 1.266 245 A HN 0.454 nan 8.150 nan 0.000 0.407 246 K N 1.394 121.850 120.400 0.092 0.000 2.244 246 K HA 0.218 4.538 4.320 0.000 0.000 0.200 246 K C -0.662 176.030 176.600 0.154 0.000 1.052 246 K CA 0.870 57.215 56.287 0.096 0.000 0.980 246 K CB 0.198 32.750 32.500 0.086 0.000 0.838 246 K HN 0.644 nan 8.250 nan 0.000 0.481 247 F N 1.269 121.232 119.950 0.022 0.000 2.547 247 F HA 0.323 4.850 4.527 0.000 0.000 0.316 247 F C -0.833 175.003 175.800 0.061 0.000 1.121 247 F CA -0.562 57.454 58.000 0.027 0.000 0.911 247 F CB 1.766 40.769 39.000 0.004 0.000 1.179 247 F HN -0.067 nan 8.300 nan 0.000 0.443 248 T N 4.783 118.921 114.554 -0.694 0.000 2.900 248 T HA 0.633 4.983 4.350 0.000 0.000 0.295 248 T C -1.261 173.047 174.700 -0.654 0.000 1.044 248 T CA -0.850 61.010 62.100 -0.399 0.000 0.995 248 T CB 1.823 70.702 68.868 0.018 0.000 1.072 248 T HN 0.696 nan 8.240 nan 0.000 0.473 249 M N 3.255 122.642 119.600 -0.355 0.000 2.124 249 M HA 0.540 5.020 4.480 0.000 0.000 0.280 249 M C -2.414 173.646 176.300 -0.399 0.000 0.954 249 M CA -1.015 54.076 55.300 -0.348 0.000 0.958 249 M CB 0.875 33.232 32.600 -0.405 0.000 1.611 249 M HN 0.825 nan 8.290 nan 0.000 0.449 250 F N 3.883 123.707 119.950 -0.211 0.000 2.508 250 F HA 0.572 5.099 4.527 0.000 0.000 0.325 250 F C 0.410 176.105 175.800 -0.175 0.000 1.090 250 F CA -0.688 57.203 58.000 -0.182 0.000 0.945 250 F CB 1.772 40.682 39.000 -0.150 0.000 1.156 250 F HN 0.381 nan 8.300 nan 0.000 0.463 251 M N 4.903 124.464 119.600 -0.065 0.000 2.217 251 M HA 0.234 4.714 4.480 0.000 0.000 0.354 251 M C -2.332 173.859 176.300 -0.181 0.000 1.225 251 M CA -1.846 53.361 55.300 -0.155 0.000 1.137 251 M CB 0.254 32.693 32.600 -0.268 0.000 1.576 251 M HN 0.208 nan 8.290 nan 0.000 0.461 252 P HA 0.237 nan 4.420 nan 0.000 0.278 252 P C -0.542 176.467 177.300 -0.484 0.000 1.266 252 P CA -0.457 62.401 63.100 -0.403 0.000 0.807 252 P CB 0.483 31.747 31.700 -0.727 0.000 1.094 253 S N -0.392 115.061 115.700 -0.412 0.000 2.669 253 S HA 0.605 5.075 4.470 0.000 0.000 0.270 253 S C -0.507 173.940 174.600 -0.255 0.000 1.225 253 S CA -0.363 57.566 58.200 -0.452 0.000 0.991 253 S CB -0.032 63.016 63.200 -0.255 0.000 0.987 253 S HN 0.203 nan 8.310 nan 0.000 0.552 254 F N 0.893 120.761 119.950 -0.137 0.000 2.508 254 F HA 0.569 5.096 4.527 0.000 0.000 0.325 254 F C 0.440 176.196 175.800 -0.072 0.000 1.090 254 F CA -1.064 56.870 58.000 -0.110 0.000 0.945 254 F CB 1.759 40.708 39.000 -0.084 0.000 1.156 254 F HN 0.862 nan 8.300 nan 0.000 0.463 255 Q N 0.903 120.788 119.800 0.141 0.000 2.633 255 Q HA 0.882 5.222 4.340 0.000 0.000 0.292 255 Q C -0.452 175.573 176.000 0.041 0.000 1.089 255 Q CA -1.322 54.523 55.803 0.070 0.000 0.811 255 Q CB 2.029 30.789 28.738 0.037 0.000 1.472 255 Q HN 0.727 nan 8.270 nan 0.000 0.464 256 G N 0.319 109.134 108.800 0.026 0.000 2.522 256 G HA2 0.598 4.558 3.960 0.000 0.000 0.304 256 G HA3 0.598 4.558 3.960 0.000 0.000 0.304 256 G C -2.467 172.436 174.900 0.006 0.000 1.210 256 G CA -1.345 43.761 45.100 0.010 0.000 0.960 256 G HN 0.585 nan 8.290 nan 0.000 0.497 257 P HA 0.298 nan 4.420 nan 0.000 0.281 257 P C 0.134 177.436 177.300 0.004 0.000 1.281 257 P CA -0.443 62.657 63.100 0.001 0.000 0.811 257 P CB 1.877 33.574 31.700 -0.005 0.000 1.154 258 E N -0.003 120.199 120.200 0.004 0.000 2.208 258 E HA -0.069 4.281 4.350 0.000 0.000 0.193 258 E C 1.699 178.299 176.600 0.001 0.000 0.988 258 E CA 0.619 57.021 56.400 0.004 0.000 0.828 258 E CB -0.745 28.958 29.700 0.006 0.000 0.763 258 E HN 0.180 nan 8.360 nan 0.000 0.478 259 V N 0.664 120.577 119.914 -0.002 0.000 2.407 259 V HA -0.201 3.919 4.120 0.000 0.000 0.248 259 V C 2.170 178.260 176.094 -0.006 0.000 1.055 259 V CA 1.335 63.632 62.300 -0.005 0.000 1.049 259 V CB -0.119 31.699 31.823 -0.008 0.000 0.662 259 V HN 0.036 nan 8.190 nan 0.000 0.455 260 V N 0.518 120.430 119.914 -0.004 0.000 2.323 260 V HA -0.116 4.004 4.120 0.000 0.000 0.244 260 V C 2.873 178.967 176.094 0.001 0.000 1.041 260 V CA 1.850 64.149 62.300 -0.002 0.000 1.025 260 V CB -1.204 30.621 31.823 0.003 0.000 0.656 260 V HN 0.638 nan 8.190 nan 0.000 0.451 261 A N 0.962 123.784 122.820 0.004 0.000 1.986 261 A HA -0.254 4.066 4.320 0.000 0.000 0.220 261 A C 2.479 180.065 177.584 0.005 0.000 1.171 261 A CA 2.411 54.452 52.037 0.007 0.000 0.640 261 A CB -0.783 18.221 19.000 0.007 0.000 0.811 261 A HN 0.718 nan 8.150 nan 0.000 0.451 262 S N -0.484 115.216 115.700 0.000 0.000 2.474 262 S HA 0.222 4.692 4.470 0.000 0.000 0.235 262 S C 1.706 176.301 174.600 -0.009 0.000 0.997 262 S CA 0.942 59.140 58.200 -0.003 0.000 0.949 262 S CB -0.381 62.816 63.200 -0.004 0.000 0.766 262 S HN 0.895 nan 8.310 nan 0.000 0.517 263 A N 1.082 123.894 122.820 -0.013 0.000 2.208 263 A HA 0.572 4.892 4.320 0.000 0.000 0.209 263 A C 1.346 178.928 177.584 -0.003 0.000 1.161 263 A CA 0.456 52.473 52.037 -0.033 0.000 0.782 263 A CB -1.033 17.936 19.000 -0.052 0.000 0.816 263 A HN 1.561 nan 8.150 nan 0.000 0.477 264 G N 0.055 108.866 108.800 0.018 0.000 2.655 264 G HA2 -0.051 3.909 3.960 0.000 0.000 0.680 264 G HA3 -0.051 3.909 3.960 0.000 0.000 0.680 264 G C -0.137 174.791 174.900 0.046 0.000 1.302 264 G CA 0.176 45.299 45.100 0.038 0.000 0.872 264 G HN 0.636 nan 8.290 nan 0.000 0.540 265 D N -0.462 119.965 120.400 0.046 0.000 2.349 265 D HA 0.070 4.710 4.640 0.000 0.000 0.224 265 D C 1.708 178.035 176.300 0.045 0.000 1.029 265 D CA 0.891 54.913 54.000 0.037 0.000 0.879 265 D CB 0.198 41.013 40.800 0.024 0.000 0.906 265 D HN 0.342 nan 8.370 nan 0.000 0.528 266 K N 0.138 120.585 120.400 0.078 0.000 2.365 266 K HA 0.120 4.440 4.320 0.000 0.000 0.197 266 K C 1.572 178.237 176.600 0.108 0.000 1.042 266 K CA 0.258 56.598 56.287 0.088 0.000 0.987 266 K CB 0.504 33.078 32.500 0.124 0.000 0.779 266 K HN 0.226 nan 8.250 nan 0.000 0.484 267 V N 0.245 120.222 119.914 0.105 0.000 2.911 267 V HA 0.217 4.337 4.120 0.000 0.000 0.237 267 V C 0.734 176.851 176.094 0.037 0.000 1.156 267 V CA 0.351 62.697 62.300 0.077 0.000 1.180 267 V CB 0.142 32.001 31.823 0.060 0.000 0.932 267 V HN 0.071 nan 8.190 nan 0.000 0.483 268 A N 1.840 124.679 122.820 0.032 0.000 2.309 268 A HA 0.386 4.706 4.320 0.000 0.000 0.290 268 A C 0.134 177.729 177.584 0.018 0.000 1.206 268 A CA -0.148 51.901 52.037 0.021 0.000 0.850 268 A CB -0.168 18.842 19.000 0.017 0.000 1.118 268 A HN 0.333 nan 8.150 nan 0.000 0.523 269 N N 3.630 122.338 118.700 0.014 0.000 2.438 269 N HA 0.081 4.821 4.740 0.000 0.000 0.267 269 N C -1.776 173.741 175.510 0.011 0.000 1.222 269 N CA -1.546 51.510 53.050 0.010 0.000 0.930 269 N CB 1.040 39.532 38.487 0.008 0.000 1.083 269 N HN 0.234 nan 8.380 nan 0.000 0.476 270 P HA -0.132 nan 4.420 nan 0.000 0.216 270 P C 0.744 178.049 177.300 0.009 0.000 1.150 270 P CA 1.506 64.612 63.100 0.009 0.000 0.843 270 P CB 0.190 31.895 31.700 0.008 0.000 0.787 271 A N -0.106 122.719 122.820 0.008 0.000 1.969 271 A HA -0.158 4.162 4.320 0.000 0.000 0.218 271 A C 1.606 179.197 177.584 0.011 0.000 1.169 271 A CA 2.035 54.077 52.037 0.008 0.000 0.635 271 A CB -0.960 18.044 19.000 0.008 0.000 0.810 271 A HN 0.386 nan 8.150 nan 0.000 0.445 272 N N -3.811 114.898 118.700 0.015 0.000 2.036 272 N HA 0.081 4.821 4.740 0.000 0.000 0.228 272 N C 0.185 175.709 175.510 0.023 0.000 1.368 272 N CA 0.426 53.489 53.050 0.021 0.000 0.846 272 N CB -0.070 38.434 38.487 0.028 0.000 1.145 272 N HN 0.289 nan 8.380 nan 0.000 0.502 273 K N -0.412 119.998 120.400 0.018 0.000 3.349 273 K HA -0.186 4.134 4.320 0.000 0.000 0.310 273 K C -0.461 176.150 176.600 0.018 0.000 1.267 273 K CA 0.986 57.283 56.287 0.017 0.000 0.920 273 K CB -1.485 31.023 32.500 0.015 0.000 1.240 273 K HN 0.407 nan 8.250 nan 0.000 0.453 274 M N 0.417 120.030 119.600 0.022 0.000 2.197 274 M HA 0.182 4.662 4.480 0.000 0.000 0.305 274 M C 0.598 176.910 176.300 0.021 0.000 1.162 274 M CA -0.618 54.697 55.300 0.025 0.000 1.099 274 M CB 0.958 33.580 32.600 0.036 0.000 1.430 274 M HN -0.188 nan 8.290 nan 0.000 0.481 275 V N 2.702 122.632 119.914 0.026 0.000 2.439 275 V HA 0.094 4.214 4.120 0.000 0.000 0.271 275 V C 0.245 176.340 176.094 0.001 0.000 1.040 275 V CA -0.106 62.207 62.300 0.022 0.000 1.002 275 V CB -0.296 31.551 31.823 0.040 0.000 1.000 275 V HN 0.547 nan 8.190 nan 0.000 0.477 276 I N 6.859 127.425 120.570 -0.006 0.000 2.578 276 I HA 0.155 4.325 4.170 0.000 0.000 0.286 276 I C 0.169 176.251 176.117 -0.058 0.000 1.126 276 I CA 0.481 61.763 61.300 -0.030 0.000 1.380 276 I CB 0.288 38.278 38.000 -0.016 0.000 1.408 276 I HN 0.548 nan 8.210 nan 0.000 0.532 277 V N 2.957 122.801 119.914 -0.116 0.000 3.040 277 V HA 0.634 4.754 4.120 0.000 0.000 0.312 277 V C -0.422 175.538 176.094 -0.223 0.000 1.115 277 V CA -1.014 61.177 62.300 -0.182 0.000 0.998 277 V CB 1.833 33.486 31.823 -0.284 0.000 1.042 277 V HN 0.762 nan 8.190 nan 0.000 0.433 278 N N 1.804 120.389 118.700 -0.191 0.000 2.566 278 N HA 0.389 5.129 4.740 0.000 0.000 0.299 278 N C 0.732 176.127 175.510 -0.192 0.000 1.277 278 N CA -0.621 52.337 53.050 -0.152 0.000 0.965 278 N CB 0.237 38.679 38.487 -0.075 0.000 1.142 278 N HN 0.591 nan 8.380 nan 0.000 0.596 279 R N -1.052 119.404 120.500 -0.073 0.000 2.185 279 R HA -0.038 4.302 4.340 0.000 0.000 0.247 279 R C 0.776 177.176 176.300 0.166 0.000 1.159 279 R CA 1.640 57.754 56.100 0.022 0.000 0.988 279 R CB -0.697 29.635 30.300 0.053 0.000 0.871 279 R HN 0.649 nan 8.270 nan 0.000 0.458 280 c N -0.787 117.910 118.600 0.162 0.000 2.754 280 c HA 0.280 4.850 4.570 0.000 0.000 0.276 280 c C -0.177 174.182 174.090 0.449 0.000 1.264 280 c CA -0.688 55.820 56.329 0.298 0.000 1.700 280 c CB -1.309 41.338 42.510 0.228 0.000 1.885 280 c HN 0.589 nan 8.230 nan 0.000 0.607 281 F N 0.815 120.853 119.950 0.146 0.000 3.093 281 F HA -0.205 4.322 4.527 0.000 0.000 0.287 281 F C 0.629 176.536 175.800 0.179 0.000 0.882 281 F CA 1.224 59.319 58.000 0.160 0.000 1.063 281 F CB -1.601 37.502 39.000 0.173 0.000 1.097 281 F HN 0.480 nan 8.300 nan 0.000 0.604 282 Q N 0.619 120.462 119.800 0.071 0.000 2.309 282 Q HA 0.401 4.741 4.340 0.000 0.000 0.264 282 Q C 0.015 175.881 176.000 -0.223 0.000 1.008 282 Q CA -0.999 54.618 55.803 -0.310 0.000 0.853 282 Q CB 1.456 29.982 28.738 -0.354 0.000 1.314 282 Q HN 0.263 nan 8.270 nan 0.000 0.448 283 N N 3.662 122.212 118.700 -0.250 0.000 2.483 283 N HA 0.074 4.814 4.740 0.000 0.000 0.264 283 N C -1.996 173.452 175.510 -0.103 0.000 1.197 283 N CA -1.042 51.939 53.050 -0.115 0.000 0.927 283 N CB 1.106 39.575 38.487 -0.031 0.000 1.065 283 N HN 0.402 nan 8.380 nan 0.000 0.461 284 P HA -0.113 nan 4.420 nan 0.000 0.218 284 P C 0.932 178.175 177.300 -0.096 0.000 1.149 284 P CA 1.250 64.304 63.100 -0.077 0.000 0.817 284 P CB 0.168 31.829 31.700 -0.065 0.000 0.785 285 T N -4.531 109.953 114.554 -0.117 0.000 3.034 285 T HA 0.031 4.381 4.350 0.000 0.000 0.248 285 T C 0.280 174.743 174.700 -0.396 0.000 1.040 285 T CA 0.141 62.087 62.100 -0.257 0.000 1.107 285 T CB -0.507 68.172 68.868 -0.314 0.000 0.932 285 T HN -0.090 nan 8.240 nan 0.000 0.474 286 Y N 1.869 122.145 120.300 -0.040 0.000 2.587 286 Y HA 0.520 5.070 4.550 0.000 0.000 0.328 286 Y C 1.108 176.968 175.900 -0.066 0.000 0.980 286 Y CA -0.990 57.093 58.100 -0.028 0.000 1.272 286 Y CB 1.367 39.829 38.460 0.002 0.000 1.094 286 Y HN 0.034 nan 8.280 nan 0.000 0.503 287 K N 1.066 121.493 120.400 0.046 0.000 2.525 287 K HA -0.055 4.265 4.320 0.000 0.000 0.192 287 K C 0.954 177.560 176.600 0.010 0.000 1.029 287 K CA 0.430 56.697 56.287 -0.033 0.000 1.029 287 K CB 0.135 32.634 32.500 -0.001 0.000 0.814 287 K HN 0.580 nan 8.250 nan 0.000 0.503 288 N N 0.812 119.582 118.700 0.116 0.000 2.268 288 N HA 0.020 4.760 4.740 0.000 0.000 0.204 288 N C -0.103 175.569 175.510 0.269 0.000 1.124 288 N CA 0.047 53.252 53.050 0.257 0.000 0.838 288 N CB 0.160 38.702 38.487 0.091 0.000 0.994 288 N HN 0.076 nan 8.380 nan 0.000 0.489 289 I N 0.697 121.292 120.570 0.042 0.000 2.404 289 I HA 0.395 4.565 4.170 0.000 0.000 0.293 289 I C -0.900 175.089 176.117 -0.213 0.000 0.992 289 I CA -0.828 60.480 61.300 0.013 0.000 1.149 289 I CB 0.925 38.935 38.000 0.018 0.000 1.315 289 I HN -0.229 nan 8.210 nan 0.000 0.446 290 F N 2.662 122.655 119.950 0.073 0.000 2.577 290 F HA 0.749 5.276 4.527 0.000 0.000 0.318 290 F C 0.551 176.401 175.800 0.084 0.000 1.065 290 F CA -0.761 57.298 58.000 0.098 0.000 0.929 290 F CB 2.217 41.281 39.000 0.107 0.000 1.237 290 F HN 0.347 nan 8.300 nan 0.000 0.468 291 G N 0.710 109.701 108.800 0.318 0.000 2.566 291 G HA2 0.639 4.599 3.960 0.000 0.000 0.311 291 G HA3 0.639 4.599 3.960 0.000 0.000 0.311 291 G C -2.145 172.940 174.900 0.309 0.000 1.322 291 G CA -0.789 44.460 45.100 0.248 0.000 0.969 291 G HN 0.497 nan 8.290 nan 0.000 0.490 292 V N 1.556 121.581 119.914 0.185 0.000 2.623 292 V HA 0.926 5.046 4.120 0.000 0.000 0.304 292 V C 0.731 176.867 176.094 0.070 0.000 1.054 292 V CA 0.663 63.025 62.300 0.104 0.000 0.882 292 V CB 0.826 32.675 31.823 0.042 0.000 1.002 292 V HN 1.944 nan 8.190 nan 0.000 0.424 293 G N 3.380 112.209 108.800 0.049 0.000 2.472 293 G HA2 -0.077 3.884 3.960 0.000 0.000 0.205 293 G HA3 -0.077 3.884 3.960 0.000 0.000 0.205 293 G C 0.422 175.352 174.900 0.050 0.000 1.270 293 G CA -0.222 44.894 45.100 0.026 0.000 0.974 293 G HN 0.869 nan 8.290 nan 0.000 0.542 294 V N 0.135 120.048 119.914 -0.001 0.000 2.469 294 V HA -0.143 3.977 4.120 0.000 0.000 0.251 294 V C 2.978 179.076 176.094 0.007 0.000 1.064 294 V CA 2.287 64.578 62.300 -0.015 0.000 1.066 294 V CB -0.475 31.258 31.823 -0.149 0.000 0.667 294 V HN 1.077 nan 8.190 nan 0.000 0.461 295 V N 0.951 120.867 119.914 0.002 0.000 3.241 295 V HA -0.071 4.049 4.120 0.000 0.000 0.269 295 V C 1.395 177.525 176.094 0.059 0.000 1.151 295 V CA 1.466 63.777 62.300 0.018 0.000 1.158 295 V CB -0.808 31.020 31.823 0.009 0.000 0.764 295 V HN 0.818 nan 8.190 nan 0.000 0.508 296 T N -0.153 114.464 114.554 0.105 0.000 2.897 296 T HA 0.608 4.958 4.350 0.000 0.000 0.294 296 T C -0.030 174.721 174.700 0.084 0.000 1.004 296 T CA -0.065 62.111 62.100 0.125 0.000 1.106 296 T CB 1.531 70.565 68.868 0.277 0.000 0.949 296 T HN 0.444 nan 8.240 nan 0.000 0.520 297 A N 4.385 127.224 122.820 0.031 0.000 2.343 297 A HA 0.609 4.929 4.320 0.000 0.000 0.305 297 A C 0.075 177.657 177.584 -0.003 0.000 1.308 297 A CA -0.821 51.227 52.037 0.018 0.000 0.949 297 A CB -0.614 18.387 19.000 0.001 0.000 1.148 297 A HN 0.890 nan 8.150 nan 0.000 0.545 298 I N 3.926 124.516 120.570 0.033 0.000 2.433 298 I HA 0.329 4.499 4.170 0.000 0.000 0.292 298 I C -2.214 173.925 176.117 0.036 0.000 1.001 298 I CA -2.208 59.111 61.300 0.031 0.000 1.119 298 I CB 2.108 40.158 38.000 0.084 0.000 1.289 298 I HN 0.418 nan 8.210 nan 0.000 0.438 299 P HA 0.166 nan 4.420 nan 0.000 0.269 299 P C -2.432 174.891 177.300 0.039 0.000 1.215 299 P CA -0.811 62.304 63.100 0.025 0.000 0.780 299 P CB -0.315 31.394 31.700 0.015 0.000 0.898 300 P HA 0.102 nan 4.420 nan 0.000 0.269 300 P C 0.694 178.021 177.300 0.045 0.000 1.209 300 P CA 0.143 63.274 63.100 0.052 0.000 0.776 300 P CB 0.759 32.489 31.700 0.050 0.000 0.876 301 I N 0.328 120.928 120.570 0.050 0.000 2.439 301 I HA -0.120 4.050 4.170 0.000 0.000 0.251 301 I C 1.291 177.430 176.117 0.037 0.000 1.139 301 I CA 1.311 62.632 61.300 0.034 0.000 1.438 301 I CB -0.065 37.944 38.000 0.015 0.000 1.085 301 I HN 0.539 nan 8.210 nan 0.000 0.427 302 E N 0.450 120.684 120.200 0.058 0.000 2.372 302 E HA 0.271 4.621 4.350 0.000 0.000 0.279 302 E C -0.863 175.765 176.600 0.047 0.000 0.946 302 E CA -0.941 55.493 56.400 0.057 0.000 0.769 302 E CB 1.382 31.129 29.700 0.077 0.000 1.230 302 E HN -0.124 nan 8.360 nan 0.000 0.442 303 K N 2.388 122.806 120.400 0.030 0.000 2.292 303 K HA 0.142 4.462 4.320 0.000 0.000 0.290 303 K C -0.512 176.088 176.600 0.000 0.000 1.083 303 K CA 0.028 56.324 56.287 0.015 0.000 0.918 303 K CB 0.473 32.981 32.500 0.013 0.000 1.089 303 K HN 0.651 nan 8.250 nan 0.000 0.473 304 T N 1.599 116.137 114.554 -0.026 0.000 2.928 304 T HA 0.274 4.624 4.350 0.000 0.000 0.284 304 T C -1.771 172.900 174.700 -0.049 0.000 1.008 304 T CA -1.909 60.147 62.100 -0.072 0.000 1.057 304 T CB 1.373 70.132 68.868 -0.182 0.000 1.018 304 T HN 0.280 nan 8.240 nan 0.000 0.493 305 P HA 0.023 nan 4.420 nan 0.000 0.216 305 P C 0.195 177.485 177.300 -0.018 0.000 1.153 305 P CA 0.830 63.917 63.100 -0.021 0.000 0.858 305 P CB 0.016 31.709 31.700 -0.012 0.000 0.789 306 I N -0.025 120.526 120.570 -0.032 0.000 2.315 306 I HA 0.250 4.420 4.170 0.000 0.000 0.291 306 I C -2.381 173.722 176.117 -0.024 0.000 1.006 306 I CA -3.805 57.485 61.300 -0.017 0.000 1.265 306 I CB 0.414 38.409 38.000 -0.008 0.000 1.387 306 I HN -0.227 nan 8.210 nan 0.000 0.475 307 P HA 0.121 nan 4.420 nan 0.000 0.265 307 P C -0.382 176.931 177.300 0.022 0.000 1.193 307 P CA 0.497 63.596 63.100 -0.000 0.000 0.765 307 P CB 0.576 32.276 31.700 -0.000 0.000 0.823 308 T N 1.413 115.991 114.554 0.039 0.000 2.900 308 T HA 0.691 5.041 4.350 0.000 0.000 0.303 308 T C -0.157 174.608 174.700 0.108 0.000 1.142 308 T CA -0.536 61.635 62.100 0.118 0.000 1.007 308 T CB 1.961 70.888 68.868 0.098 0.000 1.156 308 T HN 0.412 nan 8.240 nan 0.000 0.490 309 G N -0.112 108.774 108.800 0.143 0.000 2.816 309 G HA2 0.650 4.610 3.960 0.000 0.000 0.288 309 G HA3 0.650 4.610 3.960 0.000 0.000 0.288 309 G C -1.152 173.839 174.900 0.153 0.000 1.334 309 G CA -0.547 44.616 45.100 0.106 0.000 0.978 309 G HN 0.682 nan 8.290 nan 0.000 0.493 310 V N 2.167 122.152 119.914 0.119 0.000 2.461 310 V HA 0.482 4.602 4.120 0.000 0.000 0.275 310 V C -1.786 174.385 176.094 0.129 0.000 1.047 310 V CA -1.929 60.444 62.300 0.122 0.000 0.955 310 V CB 1.438 33.316 31.823 0.093 0.000 0.988 310 V HN 0.591 nan 8.190 nan 0.000 0.471 311 P HA 0.234 nan 4.420 nan 0.000 0.271 311 P C -1.442 175.911 177.300 0.089 0.000 1.216 311 P CA -0.329 62.842 63.100 0.118 0.000 0.776 311 P CB 0.549 32.309 31.700 0.100 0.000 0.881 312 K N 1.392 121.845 120.400 0.089 0.000 2.404 312 K HA 0.356 4.676 4.320 0.000 0.000 0.257 312 K C 0.529 177.137 176.600 0.013 0.000 1.026 312 K CA -0.397 55.922 56.287 0.053 0.000 0.951 312 K CB 0.690 33.227 32.500 0.063 0.000 1.203 312 K HN 0.451 nan 8.250 nan 0.000 0.446 313 T N -1.751 112.798 114.554 -0.010 0.000 2.881 313 T HA 0.332 4.682 4.350 0.000 0.000 0.278 313 T C 1.484 176.156 174.700 -0.046 0.000 0.982 313 T CA -0.481 61.595 62.100 -0.040 0.000 0.989 313 T CB 1.534 70.369 68.868 -0.054 0.000 1.058 313 T HN 0.433 nan 8.240 nan 0.000 0.529 314 G N 0.066 108.827 108.800 -0.065 0.000 2.446 314 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 314 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 314 G C 1.427 176.335 174.900 0.013 0.000 1.168 314 G CA 1.085 46.156 45.100 -0.050 0.000 0.771 314 G HN 0.810 nan 8.290 nan 0.000 0.551 315 M N -0.213 119.394 119.600 0.012 0.000 2.117 315 M HA 0.035 4.515 4.480 0.000 0.000 0.262 315 M C 2.588 178.898 176.300 0.016 0.000 1.065 315 M CA 1.447 56.771 55.300 0.040 0.000 1.114 315 M CB -0.150 32.471 32.600 0.035 0.000 1.361 315 M HN 0.253 nan 8.290 nan 0.000 0.408 316 M N -0.061 119.531 119.600 -0.012 0.000 2.117 316 M HA -0.209 4.271 4.480 0.000 0.000 0.262 316 M C 1.988 178.244 176.300 -0.073 0.000 1.065 316 M CA 1.733 57.010 55.300 -0.037 0.000 1.114 316 M CB -0.534 32.050 32.600 -0.027 0.000 1.361 316 M HN 0.327 nan 8.290 nan 0.000 0.408 317 I N -0.163 120.376 120.570 -0.052 0.000 2.252 317 I HA -0.236 3.934 4.170 0.000 0.000 0.245 317 I C 2.195 178.287 176.117 -0.042 0.000 1.102 317 I CA 1.319 62.581 61.300 -0.063 0.000 1.385 317 I CB -0.432 37.550 38.000 -0.029 0.000 1.064 317 I HN 0.308 nan 8.210 nan 0.000 0.414 318 E N 0.575 120.785 120.200 0.017 0.000 2.085 318 E HA -0.292 4.058 4.350 0.000 0.000 0.194 318 E C 2.233 178.832 176.600 -0.001 0.000 0.994 318 E CA 1.324 57.752 56.400 0.047 0.000 0.801 318 E CB -0.086 29.692 29.700 0.129 0.000 0.743 318 E HN 0.542 nan 8.360 nan 0.000 0.453 319 Q N -0.114 119.673 119.800 -0.021 0.000 2.124 319 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 319 Q C 2.196 178.133 176.000 -0.105 0.000 0.977 319 Q CA 1.291 57.068 55.803 -0.044 0.000 0.850 319 Q CB -0.106 28.610 28.738 -0.037 0.000 0.901 319 Q HN 0.351 nan 8.270 nan 0.000 0.429 320 M N 0.098 119.574 119.600 -0.206 0.000 2.108 320 M HA -0.193 4.287 4.480 0.000 0.000 0.261 320 M C 2.359 178.563 176.300 -0.160 0.000 1.066 320 M CA 1.554 56.647 55.300 -0.346 0.000 1.107 320 M CB -0.344 31.948 32.600 -0.513 0.000 1.356 320 M HN 0.260 nan 8.290 nan 0.000 0.406 321 A N 0.189 122.949 122.820 -0.100 0.000 1.898 321 A HA -0.145 4.175 4.320 0.000 0.000 0.216 321 A C 2.136 179.683 177.584 -0.062 0.000 1.181 321 A CA 1.510 53.507 52.037 -0.067 0.000 0.620 321 A CB -0.567 18.405 19.000 -0.047 0.000 0.819 321 A HN 0.447 nan 8.150 nan 0.000 0.442 322 M N -0.532 119.044 119.600 -0.039 0.000 2.086 322 M HA -0.159 4.321 4.480 0.000 0.000 0.261 322 M C 2.593 178.915 176.300 0.035 0.000 1.067 322 M CA 1.573 56.871 55.300 -0.003 0.000 1.116 322 M CB -0.489 32.120 32.600 0.015 0.000 1.348 322 M HN 0.476 nan 8.290 nan 0.000 0.407 323 A N -0.150 122.682 122.820 0.021 0.000 1.877 323 A HA -0.112 4.208 4.320 0.000 0.000 0.216 323 A C 2.249 179.893 177.584 0.099 0.000 1.186 323 A CA 1.723 53.814 52.037 0.090 0.000 0.620 323 A CB -1.042 18.033 19.000 0.125 0.000 0.822 323 A HN 0.302 nan 8.150 nan 0.000 0.443 324 V N -0.195 119.729 119.914 0.017 0.000 2.295 324 V HA -0.241 3.879 4.120 0.000 0.000 0.246 324 V C 3.073 179.002 176.094 -0.276 0.000 1.049 324 V CA 1.968 64.199 62.300 -0.116 0.000 1.024 324 V CB -1.216 30.559 31.823 -0.080 0.000 0.648 324 V HN 0.628 nan 8.190 nan 0.000 0.447 325 A N -1.156 121.543 122.820 -0.201 0.000 1.877 325 A HA -0.266 4.054 4.320 0.000 0.000 0.216 325 A C 2.133 179.564 177.584 -0.255 0.000 1.186 325 A CA 1.861 53.744 52.037 -0.256 0.000 0.620 325 A CB -0.835 18.018 19.000 -0.244 0.000 0.822 325 A HN 0.659 nan 8.150 nan 0.000 0.443 326 H N -0.148 118.833 119.070 -0.148 0.000 2.387 326 H HA -0.101 4.455 4.556 0.000 0.000 0.299 326 H C 1.958 177.293 175.328 0.012 0.000 1.090 326 H CA 1.729 57.723 56.048 -0.090 0.000 1.332 326 H CB -0.287 29.345 29.762 -0.216 0.000 1.386 326 H HN 0.670 nan 8.280 nan 0.000 0.516 327 N N 0.098 118.871 118.700 0.123 0.000 2.188 327 N HA -0.079 4.661 4.740 0.000 0.000 0.184 327 N C 1.980 177.474 175.510 -0.026 0.000 1.018 327 N CA 0.679 53.804 53.050 0.125 0.000 0.858 327 N CB 0.137 38.751 38.487 0.210 0.000 0.989 327 N HN 0.208 nan 8.380 nan 0.000 0.426 328 I N 0.389 120.774 120.570 -0.309 0.000 2.163 328 I HA -0.207 3.963 4.170 0.000 0.000 0.240 328 I C 2.103 177.996 176.117 -0.374 0.000 1.081 328 I CA 0.849 61.849 61.300 -0.501 0.000 1.353 328 I CB -0.239 37.330 38.000 -0.718 0.000 1.054 328 I HN -0.019 nan 8.210 nan 0.000 0.407 329 V N 1.340 121.108 119.914 -0.244 0.000 2.407 329 V HA -0.269 3.851 4.120 0.000 0.000 0.248 329 V C 2.066 178.140 176.094 -0.033 0.000 1.055 329 V CA 1.913 64.129 62.300 -0.140 0.000 1.049 329 V CB -0.801 30.942 31.823 -0.133 0.000 0.662 329 V HN 0.441 nan 8.190 nan 0.000 0.455 330 N N -0.006 118.711 118.700 0.029 0.000 2.244 330 N HA -0.146 4.594 4.740 0.000 0.000 0.183 330 N C 1.574 177.134 175.510 0.083 0.000 1.016 330 N CA 1.516 54.618 53.050 0.087 0.000 0.866 330 N CB -0.351 38.225 38.487 0.150 0.000 0.980 330 N HN 0.633 nan 8.380 nan 0.000 0.430 331 D N 0.235 120.684 120.400 0.082 0.000 2.097 331 D HA 0.008 4.648 4.640 0.000 0.000 0.197 331 D C 1.855 178.250 176.300 0.158 0.000 0.984 331 D CA 0.733 54.824 54.000 0.152 0.000 0.826 331 D CB 0.031 40.988 40.800 0.261 0.000 0.973 331 D HN 0.157 nan 8.370 nan 0.000 0.460 332 I N 0.022 120.657 120.570 0.108 0.000 2.208 332 I HA -0.215 3.955 4.170 0.000 0.000 0.245 332 I C 2.139 178.313 176.117 0.094 0.000 1.097 332 I CA 1.110 62.486 61.300 0.126 0.000 1.363 332 I CB -0.189 37.847 38.000 0.061 0.000 1.051 332 I HN -0.001 nan 8.210 nan 0.000 0.413 333 R N 0.430 120.972 120.500 0.068 0.000 2.310 333 R HA 0.039 4.379 4.340 0.000 0.000 0.202 333 R C 0.418 176.757 176.300 0.065 0.000 0.933 333 R CA 0.107 56.244 56.100 0.061 0.000 1.054 333 R CB -0.131 30.200 30.300 0.050 0.000 0.985 333 R HN 0.249 nan 8.270 nan 0.000 0.489 334 N N 1.426 120.172 118.700 0.077 0.000 2.754 334 N HA -0.194 4.546 4.740 0.000 0.000 0.248 334 N C -1.360 174.187 175.510 0.063 0.000 1.093 334 N CA 0.359 53.452 53.050 0.073 0.000 0.699 334 N CB -1.342 37.183 38.487 0.063 0.000 1.016 334 N HN 0.188 nan 8.380 nan 0.000 0.552 335 N N 0.717 119.458 118.700 0.069 0.000 2.439 335 N HA 0.330 5.070 4.740 0.000 0.000 0.249 335 N C -1.713 173.833 175.510 0.060 0.000 1.003 335 N CA -1.830 51.258 53.050 0.063 0.000 0.942 335 N CB 1.078 39.611 38.487 0.077 0.000 1.115 335 N HN 0.123 nan 8.380 nan 0.000 0.505 336 P HA 0.040 nan 4.420 nan 0.000 0.242 336 P C -0.561 176.737 177.300 -0.003 0.000 1.197 336 P CA 0.198 63.315 63.100 0.029 0.000 0.765 336 P CB 0.278 31.989 31.700 0.019 0.000 0.936 337 D N 1.450 121.836 120.400 -0.023 0.000 2.458 337 D HA 0.140 4.780 4.640 0.000 0.000 0.243 337 D C 0.399 176.605 176.300 -0.157 0.000 1.146 337 D CA 0.873 54.794 54.000 -0.132 0.000 0.877 337 D CB 0.734 41.450 40.800 -0.140 0.000 1.176 337 D HN 0.126 nan 8.370 nan 0.000 0.461 338 K N 1.493 121.719 120.400 -0.290 0.000 2.477 338 K HA 0.477 4.797 4.320 0.000 0.000 0.255 338 K C -1.172 175.205 176.600 -0.372 0.000 0.952 338 K CA -0.815 55.368 56.287 -0.174 0.000 0.826 338 K CB 1.868 34.378 32.500 0.016 0.000 1.331 338 K HN 0.295 nan 8.250 nan 0.000 0.437 339 Y N -0.072 120.284 120.300 0.093 0.000 2.462 339 Y HA 0.565 5.115 4.550 0.000 0.000 0.346 339 Y C -0.335 175.640 175.900 0.125 0.000 0.976 339 Y CA -1.027 57.121 58.100 0.080 0.000 1.044 339 Y CB 2.297 40.782 38.460 0.042 0.000 1.230 339 Y HN 0.618 nan 8.280 nan 0.000 0.455 340 A N 4.514 127.494 122.820 0.266 0.000 2.317 340 A HA 0.742 5.062 4.320 0.000 0.000 0.327 340 A C -2.790 174.918 177.584 0.206 0.000 1.178 340 A CA -2.082 50.103 52.037 0.246 0.000 0.817 340 A CB 0.639 19.759 19.000 0.200 0.000 1.189 340 A HN 0.420 nan 8.150 nan 0.000 0.489 341 P HA 0.136 nan 4.420 nan 0.000 0.271 341 P C 0.304 177.655 177.300 0.084 0.000 1.218 341 P CA -0.191 62.948 63.100 0.064 0.000 0.780 341 P CB 1.033 32.684 31.700 -0.083 0.000 0.901 342 R N 3.728 124.257 120.500 0.049 0.000 2.092 342 R HA -0.003 4.337 4.340 0.000 0.000 0.231 342 R C 0.884 177.187 176.300 0.005 0.000 1.119 342 R CA 1.070 57.179 56.100 0.016 0.000 0.970 342 R CB -1.244 29.000 30.300 -0.093 0.000 0.864 342 R HN 0.502 nan 8.270 nan 0.000 0.440 343 L N 1.476 122.696 121.223 -0.005 0.000 3.548 343 L HA -0.237 4.103 4.340 0.000 0.000 0.443 343 L C -0.445 176.406 176.870 -0.031 0.000 1.286 343 L CA 0.397 55.233 54.840 -0.007 0.000 0.863 343 L CB -2.441 39.642 42.059 0.041 0.000 1.734 343 L HN 0.420 nan 8.230 nan 0.000 0.873 344 S N -1.028 114.646 115.700 -0.043 0.000 2.687 344 S HA 0.903 5.373 4.470 0.000 0.000 0.283 344 S C 0.098 174.679 174.600 -0.032 0.000 1.170 344 S CA -0.120 58.036 58.200 -0.072 0.000 1.008 344 S CB 2.622 65.787 63.200 -0.059 0.000 1.026 344 S HN 0.693 nan 8.310 nan 0.000 0.541 345 A N 1.085 123.869 122.820 -0.060 0.000 2.427 345 A HA 0.695 5.015 4.320 0.000 0.000 0.298 345 A C -0.900 176.719 177.584 0.059 0.000 1.036 345 A CA -0.772 51.253 52.037 -0.019 0.000 0.701 345 A CB 0.720 19.677 19.000 -0.072 0.000 1.250 345 A HN 0.823 nan 8.150 nan 0.000 0.412 346 I N 1.966 122.577 120.570 0.070 0.000 2.330 346 I HA 0.307 4.477 4.170 0.000 0.000 0.286 346 I C -0.591 175.439 176.117 -0.145 0.000 1.025 346 I CA -0.249 61.042 61.300 -0.016 0.000 1.197 346 I CB 1.152 39.156 38.000 0.007 0.000 1.358 346 I HN 0.567 nan 8.210 nan 0.000 0.467 347 C N 7.239 126.409 119.300 -0.217 0.000 2.417 347 C HA 0.621 5.081 4.460 0.000 0.000 0.324 347 C C 0.005 174.909 174.990 -0.143 0.000 1.240 347 C CA -0.528 58.396 59.018 -0.157 0.000 1.632 347 C CB 0.994 28.642 27.740 -0.153 0.000 2.241 347 C HN 0.561 nan 8.230 nan 0.000 0.499 348 I N 3.696 124.223 120.570 -0.071 0.000 2.389 348 I HA 0.462 4.632 4.170 0.000 0.000 0.288 348 I C 0.324 176.412 176.117 -0.049 0.000 0.999 348 I CA -0.040 61.227 61.300 -0.055 0.000 1.129 348 I CB 1.396 39.400 38.000 0.005 0.000 1.288 348 I HN 0.717 nan 8.210 nan 0.000 0.444 349 A N 4.544 127.306 122.820 -0.098 0.000 2.294 349 A HA 0.345 4.665 4.320 0.000 0.000 0.316 349 A C -0.481 176.778 177.584 -0.541 0.000 1.359 349 A CA -0.411 51.543 52.037 -0.139 0.000 0.956 349 A CB 0.106 19.166 19.000 0.100 0.000 1.155 349 A HN 0.654 nan 8.150 nan 0.000 0.544 350 D N 1.988 122.260 120.400 -0.215 0.000 2.348 350 D HA 0.366 5.006 4.640 0.000 0.000 0.253 350 D C -0.234 176.025 176.300 -0.068 0.000 1.161 350 D CA -0.033 53.872 54.000 -0.158 0.000 0.876 350 D CB 0.224 41.150 40.800 0.209 0.000 1.160 350 D HN 0.338 nan 8.370 nan 0.000 0.459 351 F N 1.712 121.702 119.950 0.068 0.000 2.653 351 F HA 0.379 4.906 4.527 0.000 0.000 0.304 351 F C 1.776 177.548 175.800 -0.047 0.000 1.092 351 F CA -0.025 58.008 58.000 0.054 0.000 1.279 351 F CB 0.417 39.455 39.000 0.064 0.000 1.044 351 F HN 0.604 nan 8.300 nan 0.000 0.564 352 G N 0.403 109.186 108.800 -0.030 0.000 3.141 352 G HA2 -0.231 3.729 3.960 0.000 0.000 0.205 352 G HA3 -0.231 3.729 3.960 0.000 0.000 0.205 352 G C 0.960 175.238 174.900 -1.037 0.000 1.924 352 G CA 0.190 44.965 45.100 -0.542 0.000 1.573 352 G HN 0.261 nan 8.290 nan 0.000 0.591 353 E N 1.237 120.858 120.200 -0.964 0.000 2.490 353 E HA 0.223 4.573 4.350 0.000 0.000 0.209 353 E C -0.115 176.171 176.600 -0.523 0.000 0.971 353 E CA 0.766 56.665 56.400 -0.836 0.000 0.988 353 E CB 0.498 29.965 29.700 -0.388 0.000 1.029 353 E HN 0.628 nan 8.360 nan 0.000 0.496 354 D N -0.729 119.492 120.400 -0.297 0.000 2.732 354 D HA 0.638 5.278 4.640 0.000 0.000 0.292 354 D C -0.864 175.338 176.300 -0.163 0.000 1.135 354 D CA -0.964 52.956 54.000 -0.133 0.000 1.071 354 D CB 1.255 42.058 40.800 0.004 0.000 1.457 354 D HN -0.019 nan 8.370 nan 0.000 0.547 355 A N -1.201 121.454 122.820 -0.275 0.000 2.608 355 A HA 0.705 5.025 4.320 0.000 0.000 0.292 355 A C -0.575 176.672 177.584 -0.560 0.000 1.066 355 A CA -0.449 51.183 52.037 -0.676 0.000 0.676 355 A CB 1.379 20.087 19.000 -0.487 0.000 1.277 355 A HN 0.837 nan 8.150 nan 0.000 0.413 356 G N -0.297 108.085 108.800 -0.698 0.000 2.343 356 G HA2 0.570 4.530 3.960 0.000 0.000 0.319 356 G HA3 0.570 4.530 3.960 0.000 0.000 0.319 356 G C -0.997 173.579 174.900 -0.541 0.000 1.126 356 G CA -0.335 44.520 45.100 -0.410 0.000 0.889 356 G HN 1.059 nan 8.290 nan 0.000 0.457 357 F N 3.050 122.538 119.950 -0.771 0.000 2.411 357 F HA 0.735 5.262 4.527 0.000 0.000 0.352 357 F C -1.403 174.001 175.800 -0.659 0.000 1.123 357 F CA -1.579 56.092 58.000 -0.549 0.000 1.044 357 F CB 1.041 39.844 39.000 -0.327 0.000 1.135 357 F HN 0.282 nan 8.300 nan 0.000 0.461 358 F N 7.566 127.143 119.950 -0.622 0.000 2.493 358 F HA 0.432 4.959 4.527 0.000 0.000 0.329 358 F C -1.024 174.454 175.800 -0.535 0.000 1.126 358 F CA -1.013 56.732 58.000 -0.425 0.000 0.937 358 F CB 1.606 40.439 39.000 -0.279 0.000 1.146 358 F HN 0.397 nan 8.300 nan 0.000 0.442 359 F N 2.723 122.480 119.950 -0.320 0.000 2.529 359 F HA 0.843 5.370 4.527 0.000 0.000 0.320 359 F C -1.123 174.641 175.800 -0.061 0.000 1.118 359 F CA -0.703 57.157 58.000 -0.233 0.000 0.915 359 F CB 1.310 40.227 39.000 -0.139 0.000 1.161 359 F HN 0.558 nan 8.300 nan 0.000 0.445 360 A N 4.659 127.032 122.820 -0.744 0.000 2.385 360 A HA 0.497 4.818 4.320 0.000 0.000 0.290 360 A C -2.021 175.107 177.584 -0.760 0.000 1.094 360 A CA -0.519 51.153 52.037 -0.609 0.000 0.729 360 A CB 1.176 20.012 19.000 -0.273 0.000 1.194 360 A HN 0.663 nan 8.150 nan 0.000 0.442 361 D N 3.730 123.715 120.400 -0.691 0.000 2.469 361 D HA 0.602 5.242 4.640 0.000 0.000 0.251 361 D C -2.724 173.458 176.300 -0.197 0.000 1.173 361 D CA -1.454 52.288 54.000 -0.430 0.000 0.882 361 D CB 2.366 42.934 40.800 -0.385 0.000 1.129 361 D HN 0.234 nan 8.370 nan 0.000 0.549 362 P HA 0.111 nan 4.420 nan 0.000 0.279 362 P C 0.989 178.208 177.300 -0.136 0.000 1.282 362 P CA -0.630 62.394 63.100 -0.127 0.000 0.788 362 P CB 0.924 32.591 31.700 -0.055 0.000 1.139 363 V N -0.523 119.327 119.914 -0.107 0.000 2.307 363 V HA -0.139 3.981 4.120 0.000 0.000 0.245 363 V C 1.305 177.365 176.094 -0.057 0.000 1.045 363 V CA 1.523 63.769 62.300 -0.090 0.000 1.024 363 V CB -0.874 30.913 31.823 -0.061 0.000 0.651 363 V HN 0.376 nan 8.190 nan 0.000 0.449 364 I N 2.213 122.766 120.570 -0.028 0.000 2.379 364 I HA 0.205 4.375 4.170 0.000 0.000 0.290 364 I C -2.154 173.952 176.117 -0.017 0.000 1.063 364 I CA -1.706 59.587 61.300 -0.011 0.000 1.351 364 I CB 0.702 38.712 38.000 0.016 0.000 1.410 364 I HN 0.143 nan 8.210 nan 0.000 0.505 365 P HA 0.116 nan 4.420 nan 0.000 0.271 365 P C -2.359 174.938 177.300 -0.005 0.000 1.233 365 P CA -0.886 62.203 63.100 -0.019 0.000 0.789 365 P CB -0.382 31.306 31.700 -0.021 0.000 0.951 366 P HA 0.173 nan 4.420 nan 0.000 0.271 366 P C -0.461 176.830 177.300 -0.014 0.000 1.216 366 P CA 0.157 63.253 63.100 -0.007 0.000 0.771 366 P CB 0.800 32.500 31.700 0.001 0.000 0.864 367 R N 1.637 122.122 120.500 -0.026 0.000 2.486 367 R HA 0.180 4.520 4.340 0.000 0.000 0.286 367 R C 1.003 177.288 176.300 -0.025 0.000 0.999 367 R CA -0.553 55.521 56.100 -0.043 0.000 0.993 367 R CB 0.959 31.217 30.300 -0.070 0.000 1.084 367 R HN 0.447 nan 8.270 nan 0.000 0.487 368 E N 1.648 121.832 120.200 -0.026 0.000 2.086 368 E HA -0.061 4.289 4.350 0.000 0.000 0.190 368 E C -0.138 176.470 176.600 0.014 0.000 0.975 368 E CA 1.122 57.526 56.400 0.007 0.000 0.813 368 E CB 0.415 30.133 29.700 0.031 0.000 0.768 368 E HN 0.528 nan 8.360 nan 0.000 0.457 369 R N -1.739 118.753 120.500 -0.014 0.000 2.690 369 R HA 0.516 4.856 4.340 0.000 0.000 0.269 369 R C -1.340 174.932 176.300 -0.046 0.000 1.037 369 R CA -0.696 55.416 56.100 0.021 0.000 0.877 369 R CB 1.110 31.479 30.300 0.114 0.000 1.255 369 R HN -0.052 nan 8.270 nan 0.000 0.467 370 V N -1.199 118.733 119.914 0.031 0.000 3.040 370 V HA 0.805 4.925 4.120 0.000 0.000 0.312 370 V C -0.595 175.621 176.094 0.203 0.000 1.115 370 V CA -1.032 61.294 62.300 0.044 0.000 0.998 370 V CB 2.098 33.935 31.823 0.023 0.000 1.042 370 V HN 0.802 nan 8.190 nan 0.000 0.433 371 I N 2.079 122.824 120.570 0.292 0.000 2.534 371 I HA 0.644 4.815 4.170 0.000 0.000 0.288 371 I C -0.621 175.654 176.117 0.263 0.000 1.077 371 I CA -0.360 61.129 61.300 0.316 0.000 1.051 371 I CB 2.588 40.868 38.000 0.466 0.000 1.234 371 I HN 0.965 nan 8.210 nan 0.000 0.425 372 T N 2.053 116.724 114.554 0.194 0.000 2.906 372 T HA 0.658 5.008 4.350 0.000 0.000 0.302 372 T C -0.717 174.018 174.700 0.059 0.000 1.002 372 T CA -0.809 61.341 62.100 0.085 0.000 0.988 372 T CB 1.456 70.418 68.868 0.157 0.000 0.972 372 T HN 0.543 nan 8.240 nan 0.000 0.447 373 K N 2.425 122.840 120.400 0.025 0.000 2.466 373 K HA 0.794 5.114 4.320 0.000 0.000 0.260 373 K C -1.357 175.222 176.600 -0.036 0.000 1.011 373 K CA -1.103 55.240 56.287 0.093 0.000 0.871 373 K CB 2.823 35.492 32.500 0.282 0.000 1.404 373 K HN 0.746 nan 8.250 nan 0.000 0.450 374 M N 0.619 120.235 119.600 0.028 0.000 2.365 374 M HA 0.604 5.084 4.480 0.000 0.000 0.287 374 M C -1.613 174.676 176.300 -0.019 0.000 1.154 374 M CA -0.146 55.120 55.300 -0.058 0.000 0.941 374 M CB 2.198 34.826 32.600 0.046 0.000 1.704 374 M HN 0.751 nan 8.290 nan 0.000 0.479 375 G N 2.713 111.378 108.800 -0.226 0.000 2.349 375 G HA2 0.216 4.176 3.960 0.000 0.000 0.294 375 G HA3 0.216 4.176 3.960 0.000 0.000 0.294 375 G C -0.831 173.921 174.900 -0.247 0.000 1.380 375 G CA -0.657 44.369 45.100 -0.124 0.000 0.811 375 G HN 0.782 nan 8.290 nan 0.000 0.519 376 K N -0.385 120.021 120.400 0.010 0.000 2.057 376 K HA -0.069 4.251 4.320 0.000 0.000 0.207 376 K C 2.311 179.022 176.600 0.185 0.000 1.049 376 K CA 2.123 58.476 56.287 0.111 0.000 0.931 376 K CB -0.135 32.530 32.500 0.276 0.000 0.714 376 K HN 0.711 nan 8.250 nan 0.000 0.440 377 W N 0.960 122.394 121.300 0.223 0.000 2.325 377 W HA -0.188 4.472 4.660 0.000 0.000 0.299 377 W C 1.654 178.289 176.519 0.194 0.000 1.215 377 W CA 1.080 58.561 57.345 0.226 0.000 1.244 377 W CB -0.946 28.554 29.460 0.067 0.000 1.140 377 W HN -0.014 nan 8.180 nan 0.000 0.523 378 A N 0.918 123.189 122.820 -0.914 0.000 2.015 378 A HA -0.250 4.070 4.320 0.000 0.000 0.219 378 A C 2.176 179.598 177.584 -0.271 0.000 1.163 378 A CA 1.672 53.194 52.037 -0.858 0.000 0.646 378 A CB -1.515 16.690 19.000 -1.324 0.000 0.806 378 A HN 0.625 nan 8.150 nan 0.000 0.448 379 H N -1.607 117.259 119.070 -0.340 0.000 2.353 379 H HA -0.187 4.369 4.556 0.000 0.000 0.300 379 H C 1.712 176.885 175.328 -0.257 0.000 1.090 379 H CA 2.158 58.005 56.048 -0.335 0.000 1.327 379 H CB -0.173 29.278 29.762 -0.518 0.000 1.383 379 H HN 0.562 nan 8.280 nan 0.000 0.508 380 Y N -0.579 119.637 120.300 -0.141 0.000 2.293 380 Y HA -0.126 4.424 4.550 0.000 0.000 0.291 380 Y C 2.582 178.466 175.900 -0.028 0.000 1.137 380 Y CA 0.942 58.958 58.100 -0.140 0.000 1.202 380 Y CB -0.730 37.744 38.460 0.024 0.000 0.990 380 Y HN 0.169 nan 8.280 nan 0.000 0.537 381 F N 1.113 121.111 119.950 0.080 0.000 2.134 381 F HA -0.194 4.333 4.527 0.000 0.000 0.299 381 F C 2.409 178.261 175.800 0.086 0.000 1.097 381 F CA 1.705 59.762 58.000 0.095 0.000 1.264 381 F CB -0.103 38.973 39.000 0.126 0.000 1.001 381 F HN -0.093 nan 8.300 nan 0.000 0.479 382 K N -0.056 120.476 120.400 0.219 0.000 2.009 382 K HA -0.160 4.160 4.320 0.000 0.000 0.210 382 K C 1.884 178.545 176.600 0.101 0.000 1.049 382 K CA 2.335 58.733 56.287 0.185 0.000 0.929 382 K CB -0.776 31.792 32.500 0.112 0.000 0.714 382 K HN 0.209 nan 8.250 nan 0.000 0.440 383 T N 0.529 115.046 114.554 -0.062 0.000 2.684 383 T HA -0.181 4.169 4.350 0.000 0.000 0.267 383 T C 1.896 176.570 174.700 -0.044 0.000 1.036 383 T CA 1.488 63.541 62.100 -0.079 0.000 1.148 383 T CB -0.598 68.178 68.868 -0.152 0.000 0.863 383 T HN 0.424 nan 8.240 nan 0.000 0.436 384 A N 0.984 123.764 122.820 -0.067 0.000 1.902 384 A HA -0.033 4.287 4.320 0.000 0.000 0.217 384 A C 2.034 179.570 177.584 -0.081 0.000 1.181 384 A CA 1.398 53.365 52.037 -0.116 0.000 0.623 384 A CB -0.993 17.874 19.000 -0.222 0.000 0.818 384 A HN 0.483 nan 8.150 nan 0.000 0.443 385 F N 0.795 120.630 119.950 -0.192 0.000 2.186 385 F HA -0.114 4.413 4.527 0.000 0.000 0.299 385 F C 2.162 178.009 175.800 0.078 0.000 1.090 385 F CA 1.885 59.884 58.000 -0.001 0.000 1.307 385 F CB -0.185 38.862 39.000 0.078 0.000 1.019 385 F HN 0.470 nan 8.300 nan 0.000 0.489 386 E N 0.363 120.549 120.200 -0.024 0.000 2.058 386 E HA -0.257 4.093 4.350 0.000 0.000 0.194 386 E C 2.056 178.379 176.600 -0.463 0.000 0.997 386 E CA 1.527 57.685 56.400 -0.404 0.000 0.801 386 E CB -0.011 29.595 29.700 -0.158 0.000 0.746 386 E HN 0.227 nan 8.360 nan 0.000 0.450 387 K N 0.130 120.401 120.400 -0.215 0.000 2.057 387 K HA -0.196 4.124 4.320 0.000 0.000 0.207 387 K C 2.128 178.676 176.600 -0.086 0.000 1.049 387 K CA 1.315 57.523 56.287 -0.131 0.000 0.931 387 K CB -0.968 31.491 32.500 -0.070 0.000 0.714 387 K HN 0.334 nan 8.250 nan 0.000 0.440 388 Y N 0.729 120.884 120.300 -0.240 0.000 2.128 388 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 388 Y C 2.200 177.983 175.900 -0.195 0.000 1.154 388 Y CA 1.262 59.240 58.100 -0.203 0.000 1.149 388 Y CB -0.639 37.686 38.460 -0.225 0.000 0.976 388 Y HN 0.007 nan 8.280 nan 0.000 0.505 389 F N -0.560 118.970 119.950 -0.700 0.000 2.146 389 F HA -0.163 4.364 4.527 0.000 0.000 0.298 389 F C 1.932 177.472 175.800 -0.433 0.000 1.096 389 F CA 1.025 58.614 58.000 -0.686 0.000 1.275 389 F CB -0.349 38.274 39.000 -0.630 0.000 1.008 389 F HN 0.048 nan 8.300 nan 0.000 0.480 390 L N -1.084 120.001 121.223 -0.230 0.000 2.083 390 L HA -0.219 4.121 4.340 0.000 0.000 0.209 390 L C 2.025 178.810 176.870 -0.141 0.000 1.083 390 L CA 1.468 56.226 54.840 -0.138 0.000 0.752 390 L CB -1.928 40.063 42.059 -0.113 0.000 0.899 390 L HN 0.461 nan 8.230 nan 0.000 0.433 391 W N 1.225 122.358 121.300 -0.278 0.000 2.335 391 W HA -0.243 4.417 4.660 0.000 0.000 0.311 391 W C 2.554 178.897 176.519 -0.293 0.000 1.213 391 W CA 1.869 59.078 57.345 -0.227 0.000 1.274 391 W CB 0.007 29.369 29.460 -0.164 0.000 1.148 391 W HN 0.029 nan 8.180 nan 0.000 0.498 392 K N -0.327 119.891 120.400 -0.302 0.000 2.032 392 K HA -0.217 4.103 4.320 0.000 0.000 0.209 392 K C 1.757 178.039 176.600 -0.530 0.000 1.048 392 K CA 2.122 58.096 56.287 -0.520 0.000 0.927 392 K CB -0.976 31.097 32.500 -0.711 0.000 0.712 392 K HN 0.115 nan 8.250 nan 0.000 0.441 393 V N 1.659 121.242 119.914 -0.551 0.000 2.332 393 V HA -0.264 3.856 4.120 0.000 0.000 0.248 393 V C 2.204 178.210 176.094 -0.146 0.000 1.055 393 V CA 1.765 63.833 62.300 -0.387 0.000 1.038 393 V CB -0.556 30.918 31.823 -0.581 0.000 0.651 393 V HN 0.310 nan 8.190 nan 0.000 0.450 394 R N 0.201 120.547 120.500 -0.256 0.000 2.189 394 R HA -0.040 4.300 4.340 0.000 0.000 0.218 394 R C 1.305 177.472 176.300 -0.222 0.000 1.074 394 R CA 1.367 57.351 56.100 -0.193 0.000 0.991 394 R CB -0.245 29.913 30.300 -0.236 0.000 0.883 394 R HN 0.565 nan 8.270 nan 0.000 0.457 395 N N -0.976 117.395 118.700 -0.548 0.000 2.203 395 N HA 0.114 4.854 4.740 0.000 0.000 0.207 395 N C 0.202 175.284 175.510 -0.714 0.000 1.130 395 N CA 0.509 53.182 53.050 -0.628 0.000 0.861 395 N CB 1.720 39.462 38.487 -1.242 0.000 1.005 395 N HN 0.253 nan 8.380 nan 0.000 0.507 396 G N 0.974 109.172 108.800 -1.002 0.000 2.137 396 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 396 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 396 G C -0.368 173.823 174.900 -1.182 0.000 1.002 396 G CA -0.254 43.636 45.100 -2.018 0.000 0.702 396 G HN 0.387 nan 8.290 nan 0.000 0.515 397 N N -0.140 118.224 118.700 -0.560 0.000 2.629 397 N HA 0.303 5.043 4.740 0.000 0.000 0.277 397 N C 0.954 176.353 175.510 -0.185 0.000 1.188 397 N CA -0.754 52.127 53.050 -0.282 0.000 0.835 397 N CB 0.595 38.946 38.487 -0.227 0.000 1.420 397 N HN -0.072 nan 8.380 nan 0.000 0.542 398 I N 0.639 121.138 120.570 -0.119 0.000 3.578 398 I HA 0.166 4.336 4.170 0.000 0.000 0.295 398 I C 0.856 176.889 176.117 -0.140 0.000 1.280 398 I CA 0.467 61.626 61.300 -0.235 0.000 1.347 398 I CB -0.661 37.185 38.000 -0.257 0.000 1.051 398 I HN 0.501 nan 8.210 nan 0.000 0.460 399 A N 2.543 125.308 122.820 -0.092 0.000 3.258 399 A HA 0.552 4.872 4.320 0.000 0.000 0.318 399 A C -2.477 175.071 177.584 -0.060 0.000 0.990 399 A CA -0.969 51.032 52.037 -0.058 0.000 0.885 399 A CB -0.327 18.650 19.000 -0.038 0.000 1.090 399 A HN -0.056 nan 8.150 nan 0.000 0.479 400 P HA 0.111 nan 4.420 nan 0.000 0.271 400 P C 1.316 178.555 177.300 -0.102 0.000 1.216 400 P CA 0.322 63.404 63.100 -0.030 0.000 0.771 400 P CB 1.295 33.033 31.700 0.062 0.000 0.864 401 S N 3.459 119.174 115.700 0.025 0.000 2.374 401 S HA -0.280 4.190 4.470 0.000 0.000 0.227 401 S C 1.756 176.377 174.600 0.036 0.000 1.037 401 S CA 1.666 59.888 58.200 0.037 0.000 1.024 401 S CB -1.710 61.538 63.200 0.081 0.000 0.861 401 S HN 0.546 nan 8.310 nan 0.000 0.456 402 F N 2.131 122.124 119.950 0.071 0.000 2.202 402 F HA 0.065 4.592 4.527 0.000 0.000 0.301 402 F C 2.257 178.109 175.800 0.085 0.000 1.082 402 F CA 1.237 59.276 58.000 0.066 0.000 1.313 402 F CB -0.761 38.267 39.000 0.048 0.000 1.024 402 F HN 0.324 nan 8.300 nan 0.000 0.495 403 E N 0.672 120.383 120.200 -0.815 0.000 2.051 403 E HA -0.274 4.076 4.350 0.000 0.000 0.192 403 E C 2.287 178.827 176.600 -0.101 0.000 0.991 403 E CA 1.338 57.441 56.400 -0.496 0.000 0.799 403 E CB -0.359 29.083 29.700 -0.430 0.000 0.748 403 E HN 0.701 nan 8.360 nan 0.000 0.449 404 E N 0.412 120.573 120.200 -0.065 0.000 2.085 404 E HA -0.240 4.110 4.350 0.000 0.000 0.194 404 E C 1.937 178.570 176.600 0.055 0.000 0.994 404 E CA 1.324 57.735 56.400 0.018 0.000 0.801 404 E CB 0.114 29.826 29.700 0.021 0.000 0.743 404 E HN 0.174 nan 8.360 nan 0.000 0.453 405 K N -0.139 120.299 120.400 0.064 0.000 2.057 405 K HA -0.094 4.226 4.320 0.000 0.000 0.206 405 K C 2.161 178.832 176.600 0.118 0.000 1.050 405 K CA 1.229 57.570 56.287 0.091 0.000 0.935 405 K CB 0.019 32.581 32.500 0.104 0.000 0.715 405 K HN 0.027 nan 8.250 nan 0.000 0.439 406 V N 1.927 121.938 119.914 0.162 0.000 2.343 406 V HA -0.216 3.904 4.120 0.000 0.000 0.247 406 V C 2.176 178.429 176.094 0.264 0.000 1.051 406 V CA 1.534 63.984 62.300 0.251 0.000 1.036 406 V CB -0.396 31.593 31.823 0.277 0.000 0.654 406 V HN 0.277 nan 8.190 nan 0.000 0.451 407 L N -0.423 120.899 121.223 0.165 0.000 2.141 407 L HA -0.122 4.218 4.340 0.000 0.000 0.209 407 L C 2.731 179.670 176.870 0.115 0.000 1.094 407 L CA 1.283 56.202 54.840 0.132 0.000 0.763 407 L CB -0.526 41.592 42.059 0.097 0.000 0.908 407 L HN 0.346 nan 8.230 nan 0.000 0.437 408 E N 1.140 121.403 120.200 0.104 0.000 2.031 408 E HA -0.237 4.113 4.350 0.000 0.000 0.193 408 E C 2.156 178.785 176.600 0.049 0.000 0.994 408 E CA 1.914 58.365 56.400 0.085 0.000 0.800 408 E CB -0.152 29.595 29.700 0.078 0.000 0.752 408 E HN 0.594 nan 8.360 nan 0.000 0.447 409 I N -1.936 118.647 120.570 0.021 0.000 2.493 409 I HA -0.114 4.056 4.170 0.000 0.000 0.254 409 I C 1.937 177.916 176.117 -0.229 0.000 1.160 409 I CA 1.264 62.498 61.300 -0.111 0.000 1.445 409 I CB -0.376 37.517 38.000 -0.177 0.000 1.086 409 I HN -0.110 nan 8.210 nan 0.000 0.433 410 F N 0.328 120.257 119.950 -0.034 0.000 2.374 410 F HA 0.333 4.860 4.527 0.000 0.000 0.291 410 F C 1.697 177.428 175.800 -0.114 0.000 1.084 410 F CA 0.909 58.863 58.000 -0.077 0.000 1.413 410 F CB 0.139 39.085 39.000 -0.090 0.000 1.099 410 F HN -0.051 nan 8.300 nan 0.000 0.534 411 L N -0.949 120.304 121.223 0.051 0.000 3.086 411 L HA 0.219 4.559 4.340 0.000 0.000 0.274 411 L C 0.182 177.080 176.870 0.046 0.000 1.184 411 L CA -0.017 54.774 54.840 -0.082 0.000 1.002 411 L CB 0.096 41.900 42.059 -0.426 0.000 1.383 411 L HN -0.062 nan 8.230 nan 0.000 0.582 412 K N -0.094 120.349 120.400 0.073 0.000 3.160 412 K HA -0.169 4.151 4.320 0.000 0.000 0.280 412 K C 0.001 176.696 176.600 0.159 0.000 1.154 412 K CA 0.505 56.859 56.287 0.113 0.000 0.822 412 K CB -1.850 30.719 32.500 0.115 0.000 1.239 412 K HN 0.171 nan 8.250 nan 0.000 0.489 413 V N 2.692 122.688 119.914 0.137 0.000 2.546 413 V HA 0.224 4.344 4.120 0.000 0.000 0.284 413 V C 0.267 176.425 176.094 0.105 0.000 1.050 413 V CA -0.442 61.917 62.300 0.098 0.000 0.981 413 V CB 0.788 32.688 31.823 0.129 0.000 0.990 413 V HN 0.335 nan 8.190 nan 0.000 0.474 414 H N 6.538 125.662 119.070 0.091 0.000 2.505 414 H HA 0.514 5.070 4.556 0.000 0.000 0.338 414 H C -2.493 172.874 175.328 0.065 0.000 1.057 414 H CA -2.542 53.546 56.048 0.067 0.000 1.202 414 H CB 1.553 31.350 29.762 0.058 0.000 1.466 414 H HN 0.454 nan 8.280 nan 0.000 0.499 415 P HA -0.040 nan 4.420 nan 0.000 0.217 415 P C 0.739 178.077 177.300 0.064 0.000 1.151 415 P CA 0.987 64.114 63.100 0.045 0.000 0.828 415 P CB 0.842 32.568 31.700 0.042 0.000 0.788 416 I N -4.206 116.435 120.570 0.118 0.000 2.934 416 I HA 0.609 4.779 4.170 0.000 0.000 0.306 416 I C -0.993 175.273 176.117 0.248 0.000 1.110 416 I CA -1.418 59.970 61.300 0.146 0.000 1.019 416 I CB 2.838 40.868 38.000 0.050 0.000 1.227 416 I HN -0.324 nan 8.210 nan 0.000 0.434 417 E N 3.411 123.771 120.200 0.267 0.000 2.248 417 E HA 0.490 4.840 4.350 0.000 0.000 0.267 417 E C -1.301 175.418 176.600 0.198 0.000 0.877 417 E CA -0.924 55.611 56.400 0.226 0.000 0.759 417 E CB 2.971 32.783 29.700 0.188 0.000 1.182 417 E HN 0.524 nan 8.360 nan 0.000 0.418 418 L N 2.524 123.799 121.223 0.087 0.000 2.562 418 L HA 0.029 4.369 4.340 0.000 0.000 0.271 418 L C -0.315 176.514 176.870 -0.069 0.000 1.167 418 L CA -0.032 54.731 54.840 -0.128 0.000 0.917 418 L CB 0.189 42.163 42.059 -0.142 0.000 1.187 418 L HN 0.555 nan 8.230 nan 0.000 0.482 419 c N 5.506 124.053 118.600 -0.089 0.000 2.273 419 c HA 0.238 4.808 4.570 0.000 0.000 0.328 419 c C 1.480 175.546 174.090 -0.039 0.000 1.275 419 c CA -0.959 55.358 56.329 -0.021 0.000 1.704 419 c CB 0.390 42.919 42.510 0.032 0.000 2.326 419 c HN 0.987 nan 8.230 nan 0.000 0.517 420 K N 2.413 122.800 120.400 -0.021 0.000 2.228 420 K HA 0.074 4.394 4.320 0.000 0.000 0.202 420 K C -0.155 176.440 176.600 -0.009 0.000 1.051 420 K CA 0.926 57.200 56.287 -0.020 0.000 0.960 420 K CB 0.205 32.697 32.500 -0.014 0.000 0.743 420 K HN 0.624 nan 8.250 nan 0.000 0.458 421 D N -0.257 120.144 120.400 0.002 0.000 2.386 421 D HA 0.187 4.827 4.640 0.000 0.000 0.247 421 D C -0.154 176.155 176.300 0.014 0.000 1.336 421 D CA -0.760 53.243 54.000 0.006 0.000 0.976 421 D CB 1.046 41.848 40.800 0.004 0.000 1.257 421 D HN 0.115 nan 8.370 nan 0.000 0.570 422 c N 2.459 121.070 118.600 0.019 0.000 2.456 422 c HA 0.042 4.612 4.570 0.000 0.000 0.279 422 c C 1.293 175.387 174.090 0.007 0.000 1.427 422 c CA -0.032 56.313 56.329 0.027 0.000 1.778 422 c CB -0.940 41.594 42.510 0.041 0.000 1.842 422 c HN 0.585 nan 8.230 nan 0.000 0.531 423 E N 1.050 121.249 120.200 -0.001 0.000 1.795 423 E HA 0.399 4.749 4.350 0.000 0.000 0.261 423 E C 0.336 176.928 176.600 -0.013 0.000 1.238 423 E CA -0.034 56.359 56.400 -0.012 0.000 1.001 423 E CB -0.479 29.214 29.700 -0.012 0.000 1.065 423 E HN 0.626 nan 8.360 nan 0.000 0.418 424 G N 1.650 110.437 108.800 -0.021 0.000 2.356 424 G HA2 0.432 4.392 3.960 0.000 0.000 0.294 424 G HA3 0.432 4.392 3.960 0.000 0.000 0.294 424 G C -1.120 173.756 174.900 -0.040 0.000 1.423 424 G CA -0.378 44.709 45.100 -0.022 0.000 0.806 424 G HN 0.474 nan 8.290 nan 0.000 0.527 425 A N 0.844 123.642 122.820 -0.038 0.000 2.483 425 A HA 0.629 4.949 4.320 0.000 0.000 0.238 425 A C -1.853 175.687 177.584 -0.073 0.000 1.070 425 A CA -0.620 51.383 52.037 -0.057 0.000 0.770 425 A CB -0.288 18.692 19.000 -0.034 0.000 1.008 425 A HN 0.479 nan 8.150 nan 0.000 0.497 426 P HA 0.227 nan 4.420 nan 0.000 0.267 426 P C 0.872 178.176 177.300 0.007 0.000 1.209 426 P CA 1.445 64.440 63.100 -0.175 0.000 0.763 426 P CB 0.823 32.250 31.700 -0.456 0.000 0.816 427 G N 2.267 111.125 108.800 0.097 0.000 2.232 427 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 427 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 427 G C 0.325 175.264 174.900 0.065 0.000 0.996 427 G CA 0.251 45.412 45.100 0.102 0.000 0.626 427 G HN 0.846 nan 8.290 nan 0.000 0.509 428 S N 0.162 115.888 115.700 0.044 0.000 2.617 428 S HA 0.746 5.216 4.470 0.000 0.000 0.269 428 S C 0.168 174.794 174.600 0.043 0.000 1.292 428 S CA -0.311 57.909 58.200 0.033 0.000 1.010 428 S CB 1.723 64.933 63.200 0.017 0.000 0.944 428 S HN 0.443 nan 8.310 nan 0.000 0.536 429 R N 1.083 121.606 120.500 0.037 0.000 2.265 429 R HA 0.425 4.765 4.340 0.000 0.000 0.314 429 R C 0.013 176.335 176.300 0.036 0.000 1.053 429 R CA -0.362 55.763 56.100 0.043 0.000 0.931 429 R CB -0.243 30.080 30.300 0.038 0.000 1.024 429 R HN 0.779 nan 8.270 nan 0.000 0.457 430 c N 0.000 118.625 118.600 0.042 0.000 2.653 430 c HA 0.000 4.570 4.570 0.000 0.000 0.325 430 c CA 0.000 56.348 56.329 0.032 0.000 1.963 430 c CB 0.000 42.531 42.510 0.035 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568