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 1gkz_1_A DATA FIRST_RESID 38 DATA SEQUENCE VRLTPTMMLY SGRSQDGSHL LKSGRYLQQE LPVRIAHRIK GFRSLPFIIG DATA SEQUENCE CNPTILHVHE LYIRAFQKLT DFPPIKDQAD EAQYCQLVRQ LLDDHKDVVT DATA SEQUENCE LLAEGLRESR KHIEDEKLVR YFLDKTLTSR LGIRMLATHH LALHEDKPDF DATA SEQUENCE VGIICTRLSP KKIIEKWVDF ARRLCEHKYG NAPRVRINGH VAARFPFIPM DATA SEQUENCE PLDYILPELL KNAMRATMES HLDTPYNVPD VVITIANNDV DLIIRISDRG DATA SEQUENCE GGIAHKDLDR VMDYHFTTAX XXXXXXXXXX XXXXXXXXXX XXXXPMHGFG DATA SEQUENCE FGLPTSRAYA EYLGGSLQLQ SLQGIGTDVY LRLRHIDGRE E 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.115 176.094 0.034 0.000 1.182 38 V CA 0.000 62.329 62.300 0.048 0.000 1.235 38 V CB 0.000 31.876 31.823 0.088 0.000 1.184 39 R N 1.511 122.032 120.500 0.035 0.000 2.254 39 R HA 0.668 5.008 4.340 0.000 0.000 0.318 39 R C -1.214 175.071 176.300 -0.025 0.000 1.031 39 R CA -0.106 55.989 56.100 -0.008 0.000 0.905 39 R CB 1.107 31.385 30.300 -0.037 0.000 1.050 39 R HN 0.255 nan 8.270 nan 0.000 0.456 40 L N 0.761 121.964 121.223 -0.033 0.000 2.347 40 L HA 0.555 4.895 4.340 0.000 0.000 0.268 40 L C 1.473 178.294 176.870 -0.081 0.000 1.019 40 L CA -0.226 54.588 54.840 -0.044 0.000 0.806 40 L CB 1.225 43.266 42.059 -0.030 0.000 1.339 40 L HN 0.818 nan 8.230 nan 0.000 0.463 41 T N -4.478 110.015 114.554 -0.102 0.000 3.606 41 T HA 0.296 4.646 4.350 0.000 0.000 0.215 41 T C -1.801 172.769 174.700 -0.217 0.000 0.899 41 T CA 0.345 62.347 62.100 -0.163 0.000 1.057 41 T CB -0.771 67.986 68.868 -0.185 0.000 1.109 41 T HN 0.433 nan 8.240 nan 0.000 0.341 42 P HA 0.444 nan 4.420 nan 0.000 0.208 42 P C 0.456 177.683 177.300 -0.122 0.000 1.088 42 P CA 0.755 63.680 63.100 -0.293 0.000 0.962 42 P CB 0.700 32.072 31.700 -0.547 0.000 0.810 43 T N -1.538 112.979 114.554 -0.062 0.000 3.824 43 T HA 0.201 4.551 4.350 0.000 0.000 0.308 43 T C 0.050 174.783 174.700 0.055 0.000 0.879 43 T CA -0.300 61.803 62.100 0.006 0.000 0.882 43 T CB -0.300 68.584 68.868 0.028 0.000 1.185 43 T HN 0.046 nan 8.240 nan 0.000 0.730 44 M N 0.656 120.279 119.600 0.038 0.000 2.478 44 M HA 0.808 5.288 4.480 0.000 0.000 0.327 44 M C -0.839 175.500 176.300 0.066 0.000 1.187 44 M CA -0.588 54.773 55.300 0.102 0.000 1.022 44 M CB 1.451 34.095 32.600 0.073 0.000 1.629 44 M HN -0.118 nan 8.290 nan 0.000 0.461 45 M N 3.379 123.039 119.600 0.101 0.000 2.321 45 M HA 0.505 4.986 4.480 0.000 0.000 0.315 45 M C -1.513 174.748 176.300 -0.066 0.000 1.052 45 M CA -0.543 54.737 55.300 -0.034 0.000 0.936 45 M CB 2.384 34.890 32.600 -0.158 0.000 1.639 45 M HN 0.709 nan 8.290 nan 0.000 0.433 46 L N 3.800 124.991 121.223 -0.054 0.000 2.276 46 L HA 0.446 4.786 4.340 0.000 0.000 0.286 46 L C -0.809 176.185 176.870 0.207 0.000 1.024 46 L CA -0.608 54.159 54.840 -0.120 0.000 0.826 46 L CB 0.491 42.214 42.059 -0.561 0.000 1.211 46 L HN 0.656 nan 8.230 nan 0.000 0.422 47 Y N 1.628 122.088 120.300 0.267 0.000 2.465 47 Y HA -0.031 4.519 4.550 0.000 0.000 0.331 47 Y C 1.060 177.115 175.900 0.257 0.000 1.102 47 Y CA -0.309 57.910 58.100 0.198 0.000 1.358 47 Y CB 1.333 39.879 38.460 0.143 0.000 1.213 47 Y HN 0.506 nan 8.280 nan 0.000 0.525 48 S N 3.844 119.699 115.700 0.257 0.000 2.642 48 S HA 0.240 4.710 4.470 0.000 0.000 0.309 48 S C 0.307 174.935 174.600 0.046 0.000 1.125 48 S CA -0.808 57.476 58.200 0.140 0.000 1.055 48 S CB -0.489 62.753 63.200 0.069 0.000 1.157 48 S HN 0.881 nan 8.310 nan 0.000 0.513 49 G N 4.026 112.844 108.800 0.030 0.000 2.307 49 G HA2 0.143 4.103 3.960 0.000 0.000 0.271 49 G HA3 0.143 4.103 3.960 0.000 0.000 0.271 49 G C 0.539 175.228 174.900 -0.352 0.000 1.191 49 G CA -0.731 44.278 45.100 -0.153 0.000 1.024 49 G HN 0.888 nan 8.290 nan 0.000 0.441 50 R N 3.014 123.402 120.500 -0.187 0.000 4.886 50 R HA 0.233 4.573 4.340 0.000 0.000 0.181 50 R C 1.383 177.573 176.300 -0.185 0.000 1.989 50 R CA 0.236 56.248 56.100 -0.147 0.000 1.623 50 R CB -0.291 29.970 30.300 -0.066 0.000 1.383 50 R HN 0.389 nan 8.270 nan 0.000 0.847 51 S N 1.165 116.587 115.700 -0.464 0.000 1.712 51 S HA -0.444 4.026 4.470 0.000 0.000 0.535 51 S C 0.788 175.415 174.600 0.045 0.000 0.915 51 S CA 2.531 60.512 58.200 -0.365 0.000 3.371 51 S CB -0.179 62.885 63.200 -0.226 0.000 2.346 51 S HN 0.942 nan 8.310 nan 0.000 0.586 52 Q N -1.117 118.694 119.800 0.019 0.000 1.541 52 Q HA -0.249 4.091 4.340 0.000 0.000 0.326 52 Q C -0.313 175.730 176.000 0.072 0.000 0.865 52 Q CA 1.596 57.424 55.803 0.042 0.000 0.872 52 Q CB -1.394 27.366 28.738 0.037 0.000 3.307 52 Q HN 0.733 nan 8.270 nan 0.000 0.602 53 D N 1.041 121.484 120.400 0.073 0.000 2.994 53 D HA 0.374 5.014 4.640 0.000 0.000 0.240 53 D C 0.499 176.845 176.300 0.077 0.000 1.195 53 D CA 0.999 55.038 54.000 0.064 0.000 0.957 53 D CB -0.328 40.498 40.800 0.044 0.000 1.105 53 D HN 0.685 nan 8.370 nan 0.000 0.477 54 G N 0.959 109.827 108.800 0.113 0.000 2.420 54 G HA2 -0.421 3.539 3.960 0.000 0.000 0.305 54 G HA3 -0.421 3.539 3.960 0.000 0.000 0.305 54 G C 1.512 176.401 174.900 -0.018 0.000 0.971 54 G CA 1.114 46.253 45.100 0.065 0.000 0.843 54 G HN 0.459 nan 8.290 nan 0.000 0.512 55 S N 0.091 115.830 115.700 0.065 0.000 2.371 55 S HA -0.131 4.339 4.470 0.000 0.000 0.224 55 S C 2.339 176.941 174.600 0.004 0.000 1.029 55 S CA 1.400 59.621 58.200 0.036 0.000 0.978 55 S CB -0.368 62.870 63.200 0.064 0.000 0.833 55 S HN 0.880 nan 8.310 nan 0.000 0.466 56 H N 1.576 120.655 119.070 0.015 0.000 2.422 56 H HA -0.020 4.536 4.556 0.000 0.000 0.298 56 H C 2.076 177.441 175.328 0.063 0.000 1.098 56 H CA 1.436 57.496 56.048 0.021 0.000 1.315 56 H CB -0.970 28.792 29.762 -0.000 0.000 1.382 56 H HN 0.427 nan 8.280 nan 0.000 0.523 57 L N 0.416 121.156 121.223 -0.805 0.000 2.083 57 L HA -0.153 4.187 4.340 0.000 0.000 0.209 57 L C 2.943 179.790 176.870 -0.038 0.000 1.083 57 L CA 0.921 55.481 54.840 -0.468 0.000 0.752 57 L CB -0.392 41.388 42.059 -0.464 0.000 0.899 57 L HN 0.205 nan 8.230 nan 0.000 0.433 58 L N -0.255 120.948 121.223 -0.032 0.000 2.109 58 L HA -0.191 4.149 4.340 0.000 0.000 0.207 58 L C 2.689 179.596 176.870 0.062 0.000 1.086 58 L CA 1.168 56.027 54.840 0.031 0.000 0.760 58 L CB -0.478 41.593 42.059 0.020 0.000 0.910 58 L HN 0.253 nan 8.230 nan 0.000 0.437 59 K N -0.162 120.291 120.400 0.087 0.000 2.057 59 K HA -0.197 4.123 4.320 0.000 0.000 0.207 59 K C 2.409 179.183 176.600 0.290 0.000 1.049 59 K CA 1.632 58.013 56.287 0.156 0.000 0.931 59 K CB -0.017 32.556 32.500 0.122 0.000 0.714 59 K HN 0.114 nan 8.250 nan 0.000 0.440 60 S N -0.455 115.438 115.700 0.321 0.000 2.371 60 S HA -0.047 4.423 4.470 0.000 0.000 0.224 60 S C 2.002 176.674 174.600 0.120 0.000 1.029 60 S CA 1.319 59.735 58.200 0.359 0.000 0.978 60 S CB -0.437 63.019 63.200 0.425 0.000 0.833 60 S HN 0.533 nan 8.310 nan 0.000 0.466 61 G N 1.420 110.222 108.800 0.003 0.000 2.418 61 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 61 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 61 G C 1.669 176.413 174.900 -0.260 0.000 1.158 61 G CA 0.403 45.293 45.100 -0.351 0.000 0.771 61 G HN 0.525 nan 8.290 nan 0.000 0.545 62 R N -1.107 119.335 120.500 -0.098 0.000 2.092 62 R HA -0.070 4.270 4.340 0.000 0.000 0.231 62 R C 2.298 178.578 176.300 -0.033 0.000 1.119 62 R CA 1.249 57.297 56.100 -0.086 0.000 0.970 62 R CB -0.539 29.763 30.300 0.003 0.000 0.864 62 R HN 0.484 nan 8.270 nan 0.000 0.440 63 Y N 1.615 121.873 120.300 -0.071 0.000 2.114 63 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 63 Y C 2.093 177.921 175.900 -0.119 0.000 1.143 63 Y CA 1.296 59.348 58.100 -0.081 0.000 1.135 63 Y CB -0.550 37.818 38.460 -0.154 0.000 0.980 63 Y HN -0.042 nan 8.280 nan 0.000 0.499 64 L N 0.953 122.023 121.223 -0.255 0.000 2.042 64 L HA -0.262 4.078 4.340 0.000 0.000 0.210 64 L C 2.583 179.327 176.870 -0.211 0.000 1.076 64 L CA 2.512 57.183 54.840 -0.281 0.000 0.749 64 L CB -1.026 40.930 42.059 -0.173 0.000 0.893 64 L HN 0.519 nan 8.230 nan 0.000 0.432 65 Q N -1.300 118.347 119.800 -0.255 0.000 2.224 65 Q HA -0.224 4.116 4.340 0.000 0.000 0.203 65 Q C 1.987 177.872 176.000 -0.191 0.000 0.970 65 Q CA 1.601 57.224 55.803 -0.300 0.000 0.865 65 Q CB -0.023 28.319 28.738 -0.660 0.000 0.922 65 Q HN 0.691 nan 8.270 nan 0.000 0.445 66 Q N -0.741 118.943 119.800 -0.193 0.000 2.376 66 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 66 Q C 1.335 177.238 176.000 -0.160 0.000 0.921 66 Q CA 0.742 56.462 55.803 -0.137 0.000 0.911 66 Q CB 0.402 29.092 28.738 -0.079 0.000 1.032 66 Q HN 0.229 nan 8.270 nan 0.000 0.510 67 E N 1.034 121.066 120.200 -0.280 0.000 2.102 67 E HA -0.005 4.345 4.350 0.000 0.000 0.190 67 E C 1.765 178.279 176.600 -0.142 0.000 0.971 67 E CA 0.553 56.784 56.400 -0.282 0.000 0.821 67 E CB 0.021 29.357 29.700 -0.608 0.000 0.777 67 E HN 0.189 nan 8.360 nan 0.000 0.460 68 L N 1.455 122.603 121.223 -0.126 0.000 2.042 68 L HA -0.105 4.235 4.340 0.000 0.000 0.210 68 L C -0.604 176.259 176.870 -0.010 0.000 1.076 68 L CA 1.533 56.336 54.840 -0.063 0.000 0.749 68 L CB -1.706 40.313 42.059 -0.067 0.000 0.893 68 L HN 0.245 nan 8.230 nan 0.000 0.432 69 P HA -0.071 nan 4.420 nan 0.000 0.219 69 P C 1.909 179.331 177.300 0.203 0.000 1.150 69 P CA 1.044 64.160 63.100 0.027 0.000 0.814 69 P CB 0.076 31.655 31.700 -0.202 0.000 0.787 70 V N 1.035 120.993 119.914 0.073 0.000 2.307 70 V HA -0.186 3.934 4.120 0.000 0.000 0.245 70 V C 2.777 178.844 176.094 -0.045 0.000 1.045 70 V CA 1.838 64.131 62.300 -0.012 0.000 1.024 70 V CB -1.183 30.633 31.823 -0.011 0.000 0.651 70 V HN 0.055 nan 8.190 nan 0.000 0.449 71 R N -0.393 120.155 120.500 0.081 0.000 2.092 71 R HA -0.052 4.288 4.340 0.000 0.000 0.231 71 R C 2.252 178.665 176.300 0.188 0.000 1.119 71 R CA 1.202 57.405 56.100 0.171 0.000 0.970 71 R CB -0.298 30.078 30.300 0.128 0.000 0.864 71 R HN 0.365 nan 8.270 nan 0.000 0.440 72 I N 0.790 121.479 120.570 0.199 0.000 2.252 72 I HA -0.197 3.973 4.170 0.000 0.000 0.245 72 I C 2.518 178.785 176.117 0.251 0.000 1.102 72 I CA 1.276 62.760 61.300 0.306 0.000 1.385 72 I CB -1.267 36.932 38.000 0.333 0.000 1.064 72 I HN 0.148 nan 8.210 nan 0.000 0.414 73 A N 0.337 123.240 122.820 0.138 0.000 1.908 73 A HA -0.245 4.075 4.320 0.000 0.000 0.218 73 A C 2.168 179.724 177.584 -0.046 0.000 1.181 73 A CA 1.575 53.542 52.037 -0.117 0.000 0.627 73 A CB -0.986 17.877 19.000 -0.229 0.000 0.818 73 A HN 0.424 nan 8.150 nan 0.000 0.445 74 H N -0.729 118.375 119.070 0.057 0.000 2.352 74 H HA -0.096 4.460 4.556 0.000 0.000 0.299 74 H C 2.295 177.638 175.328 0.025 0.000 1.097 74 H CA 1.974 58.043 56.048 0.035 0.000 1.311 74 H CB -0.160 29.625 29.762 0.037 0.000 1.377 74 H HN 0.337 nan 8.280 nan 0.000 0.504 75 R N 0.344 120.945 120.500 0.168 0.000 2.148 75 R HA 0.032 4.372 4.340 0.000 0.000 0.223 75 R C 2.582 178.952 176.300 0.117 0.000 1.088 75 R CA 0.333 56.465 56.100 0.054 0.000 0.985 75 R CB -0.452 29.834 30.300 -0.023 0.000 0.880 75 R HN 0.306 nan 8.270 nan 0.000 0.451 76 I N 0.154 120.804 120.570 0.132 0.000 2.315 76 I HA -0.274 3.896 4.170 0.000 0.000 0.248 76 I C 2.251 178.427 176.117 0.099 0.000 1.117 76 I CA 1.185 62.562 61.300 0.129 0.000 1.404 76 I CB -0.188 37.844 38.000 0.052 0.000 1.071 76 I HN 0.125 nan 8.210 nan 0.000 0.419 77 K N 0.883 121.324 120.400 0.069 0.000 2.097 77 K HA -0.159 4.161 4.320 0.000 0.000 0.206 77 K C 2.116 178.746 176.600 0.050 0.000 1.049 77 K CA 1.456 57.779 56.287 0.060 0.000 0.933 77 K CB -0.323 32.222 32.500 0.076 0.000 0.717 77 K HN 0.433 nan 8.250 nan 0.000 0.442 78 G N 0.331 109.160 108.800 0.048 0.000 2.421 78 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 78 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 78 G C 1.252 176.099 174.900 -0.088 0.000 1.171 78 G CA 0.612 45.725 45.100 0.021 0.000 0.775 78 G HN 0.218 nan 8.290 nan 0.000 0.543 79 F N 0.822 120.679 119.950 -0.156 0.000 2.186 79 F HA 0.086 4.613 4.527 0.000 0.000 0.299 79 F C 2.914 178.542 175.800 -0.287 0.000 1.090 79 F CA 1.076 58.838 58.000 -0.396 0.000 1.307 79 F CB -0.095 38.325 39.000 -0.967 0.000 1.019 79 F HN -0.032 nan 8.300 nan 0.000 0.489 80 R N -0.106 120.409 120.500 0.026 0.000 2.152 80 R HA -0.111 4.229 4.340 0.000 0.000 0.232 80 R C 2.047 178.378 176.300 0.051 0.000 1.117 80 R CA 1.501 57.664 56.100 0.104 0.000 0.981 80 R CB -0.511 29.856 30.300 0.113 0.000 0.870 80 R HN 0.320 nan 8.270 nan 0.000 0.451 81 S N -0.385 115.313 115.700 -0.003 0.000 2.535 81 S HA 0.098 4.568 4.470 0.000 0.000 0.214 81 S C 0.649 175.214 174.600 -0.060 0.000 0.980 81 S CA -0.424 57.769 58.200 -0.011 0.000 0.907 81 S CB 0.120 63.319 63.200 -0.002 0.000 0.790 81 S HN -0.032 nan 8.310 nan 0.000 0.510 82 L N 3.056 124.189 121.223 -0.150 0.000 2.506 82 L HA 0.353 4.693 4.340 0.000 0.000 0.281 82 L C -2.344 174.465 176.870 -0.102 0.000 1.228 82 L CA -1.787 52.906 54.840 -0.246 0.000 0.850 82 L CB -0.541 41.280 42.059 -0.397 0.000 1.110 82 L HN 0.021 nan 8.230 nan 0.000 0.496 83 P HA -0.096 nan 4.420 nan 0.000 0.264 83 P C 0.574 177.898 177.300 0.041 0.000 1.183 83 P CA 0.279 63.380 63.100 0.002 0.000 0.763 83 P CB 0.220 31.913 31.700 -0.010 0.000 0.807 84 F N 4.792 124.721 119.950 -0.036 0.000 2.087 84 F HA -0.243 4.284 4.527 0.000 0.000 0.299 84 F C 1.891 177.673 175.800 -0.029 0.000 1.100 84 F CA 1.619 59.605 58.000 -0.024 0.000 1.226 84 F CB -0.501 38.488 39.000 -0.019 0.000 0.983 84 F HN 0.285 nan 8.300 nan 0.000 0.479 85 I N -0.379 120.191 120.570 0.000 0.000 2.394 85 I HA -0.264 3.906 4.170 0.000 0.000 0.251 85 I C 2.107 178.118 176.117 -0.177 0.000 1.136 85 I CA 1.335 62.547 61.300 -0.146 0.000 1.425 85 I CB -0.198 37.799 38.000 -0.006 0.000 1.079 85 I HN 0.225 nan 8.210 nan 0.000 0.425 86 I N 0.403 120.905 120.570 -0.113 0.000 2.233 86 I HA -0.146 4.024 4.170 0.000 0.000 0.243 86 I C 2.529 178.572 176.117 -0.123 0.000 1.093 86 I CA 1.309 62.549 61.300 -0.099 0.000 1.380 86 I CB -0.868 37.068 38.000 -0.107 0.000 1.067 86 I HN 0.267 nan 8.210 nan 0.000 0.413 87 G N -0.287 108.423 108.800 -0.150 0.000 2.470 87 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 87 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 87 G C 1.522 176.340 174.900 -0.136 0.000 1.121 87 G CA 0.635 45.677 45.100 -0.096 0.000 0.766 87 G HN 0.418 nan 8.290 nan 0.000 0.553 88 C N 0.491 119.609 119.300 -0.303 0.000 2.539 88 C HA 0.177 4.637 4.460 0.000 0.000 0.268 88 C C 1.327 176.216 174.990 -0.168 0.000 1.395 88 C CA -1.212 57.616 59.018 -0.316 0.000 1.757 88 C CB -1.332 26.074 27.740 -0.557 0.000 1.851 88 C HN 0.515 nan 8.230 nan 0.000 0.545 89 N N 1.629 120.260 118.700 -0.115 0.000 2.454 89 N HA -0.023 4.717 4.740 0.000 0.000 0.260 89 N C -1.691 173.808 175.510 -0.018 0.000 1.218 89 N CA -0.559 52.460 53.050 -0.052 0.000 0.904 89 N CB 1.162 39.640 38.487 -0.016 0.000 1.065 89 N HN 0.074 nan 8.380 nan 0.000 0.462 90 P HA -0.157 nan 4.420 nan 0.000 0.217 90 P C 1.065 178.389 177.300 0.040 0.000 1.162 90 P CA 2.070 65.171 63.100 0.002 0.000 0.901 90 P CB 0.100 31.793 31.700 -0.012 0.000 0.793 91 T N -0.576 114.003 114.554 0.042 0.000 2.737 91 T HA -0.100 4.250 4.350 0.000 0.000 0.265 91 T C 1.730 176.509 174.700 0.131 0.000 1.038 91 T CA 1.023 63.171 62.100 0.080 0.000 1.144 91 T CB -0.779 68.118 68.868 0.048 0.000 0.866 91 T HN -0.042 nan 8.240 nan 0.000 0.434 92 I N 1.115 121.754 120.570 0.114 0.000 2.208 92 I HA -0.094 4.076 4.170 0.000 0.000 0.245 92 I C 2.377 178.587 176.117 0.154 0.000 1.097 92 I CA 1.170 62.575 61.300 0.174 0.000 1.363 92 I CB -1.252 36.832 38.000 0.139 0.000 1.051 92 I HN 0.262 nan 8.210 nan 0.000 0.413 93 L N -0.161 121.123 121.223 0.100 0.000 2.046 93 L HA -0.272 4.068 4.340 0.000 0.000 0.208 93 L C 2.789 179.687 176.870 0.046 0.000 1.077 93 L CA 1.441 56.322 54.840 0.068 0.000 0.747 93 L CB -0.711 41.358 42.059 0.017 0.000 0.896 93 L HN 0.390 nan 8.230 nan 0.000 0.432 94 H N -0.513 118.548 119.070 -0.014 0.000 2.290 94 H HA -0.169 4.387 4.556 0.000 0.000 0.298 94 H C 2.146 177.449 175.328 -0.042 0.000 1.087 94 H CA 2.297 58.326 56.048 -0.032 0.000 1.291 94 H CB 0.200 29.945 29.762 -0.028 0.000 1.369 94 H HN 0.147 nan 8.280 nan 0.000 0.492 95 V N 0.766 120.630 119.914 -0.083 0.000 2.343 95 V HA -0.265 3.855 4.120 0.000 0.000 0.247 95 V C 2.455 178.373 176.094 -0.293 0.000 1.051 95 V CA 2.221 64.431 62.300 -0.150 0.000 1.036 95 V CB -1.016 30.879 31.823 0.119 0.000 0.654 95 V HN 0.592 nan 8.190 nan 0.000 0.451 96 H N 0.390 119.097 119.070 -0.604 0.000 2.319 96 H HA -0.211 4.345 4.556 0.000 0.000 0.299 96 H C 2.430 177.535 175.328 -0.372 0.000 1.092 96 H CA 1.954 57.488 56.048 -0.857 0.000 1.302 96 H CB 0.195 29.653 29.762 -0.507 0.000 1.373 96 H HN 0.541 nan 8.280 nan 0.000 0.497 97 E N 0.395 120.517 120.200 -0.130 0.000 2.153 97 E HA -0.172 4.178 4.350 0.000 0.000 0.194 97 E C 2.416 178.949 176.600 -0.112 0.000 0.988 97 E CA 0.989 57.310 56.400 -0.131 0.000 0.811 97 E CB 0.045 29.669 29.700 -0.127 0.000 0.746 97 E HN 0.542 nan 8.360 nan 0.000 0.466 98 L N -0.188 120.905 121.223 -0.216 0.000 2.046 98 L HA -0.198 4.142 4.340 0.000 0.000 0.208 98 L C 2.278 179.146 176.870 -0.004 0.000 1.077 98 L CA 1.187 55.896 54.840 -0.219 0.000 0.747 98 L CB -0.465 41.260 42.059 -0.556 0.000 0.896 98 L HN 0.154 nan 8.230 nan 0.000 0.432 99 Y N -0.074 120.205 120.300 -0.035 0.000 2.224 99 Y HA -0.223 4.327 4.550 0.000 0.000 0.289 99 Y C 2.412 178.385 175.900 0.122 0.000 1.146 99 Y CA 1.356 59.527 58.100 0.118 0.000 1.182 99 Y CB -0.366 38.127 38.460 0.055 0.000 0.983 99 Y HN 0.065 nan 8.280 nan 0.000 0.524 100 I N -0.362 120.331 120.570 0.204 0.000 2.179 100 I HA -0.338 3.832 4.170 0.000 0.000 0.242 100 I C 2.350 178.572 176.117 0.175 0.000 1.088 100 I CA 1.415 62.813 61.300 0.164 0.000 1.357 100 I CB -0.356 37.680 38.000 0.060 0.000 1.051 100 I HN 0.119 nan 8.210 nan 0.000 0.409 101 R N 0.735 121.295 120.500 0.101 0.000 2.091 101 R HA -0.161 4.179 4.340 0.000 0.000 0.238 101 R C 2.449 178.799 176.300 0.084 0.000 1.136 101 R CA 1.574 57.719 56.100 0.075 0.000 0.959 101 R CB -0.611 29.707 30.300 0.030 0.000 0.856 101 R HN 0.383 nan 8.270 nan 0.000 0.437 102 A N 0.897 123.771 122.820 0.091 0.000 1.902 102 A HA -0.195 4.125 4.320 0.000 0.000 0.217 102 A C 2.000 179.616 177.584 0.055 0.000 1.181 102 A CA 1.164 53.215 52.037 0.024 0.000 0.623 102 A CB -0.660 18.287 19.000 -0.088 0.000 0.818 102 A HN 0.372 nan 8.150 nan 0.000 0.443 103 F N 0.812 120.771 119.950 0.014 0.000 2.134 103 F HA -0.226 4.301 4.527 0.000 0.000 0.299 103 F C 2.506 178.322 175.800 0.027 0.000 1.097 103 F CA 2.245 60.261 58.000 0.027 0.000 1.264 103 F CB -0.292 38.741 39.000 0.056 0.000 1.001 103 F HN 0.334 nan 8.300 nan 0.000 0.479 104 Q N 0.220 120.112 119.800 0.154 0.000 2.050 104 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 104 Q C 2.182 178.164 176.000 -0.030 0.000 0.980 104 Q CA 1.910 57.748 55.803 0.058 0.000 0.840 104 Q CB -0.287 28.515 28.738 0.106 0.000 0.898 104 Q HN 0.419 nan 8.270 nan 0.000 0.424 105 K N 0.574 120.970 120.400 -0.007 0.000 2.097 105 K HA -0.128 4.192 4.320 0.000 0.000 0.206 105 K C 2.084 178.687 176.600 0.006 0.000 1.049 105 K CA 1.022 57.312 56.287 0.006 0.000 0.933 105 K CB -0.128 32.373 32.500 0.003 0.000 0.717 105 K HN 0.150 nan 8.250 nan 0.000 0.442 106 L N 0.426 121.604 121.223 -0.075 0.000 2.056 106 L HA -0.158 4.182 4.340 0.000 0.000 0.207 106 L C 2.340 179.155 176.870 -0.091 0.000 1.078 106 L CA 1.212 56.013 54.840 -0.066 0.000 0.749 106 L CB -0.562 41.406 42.059 -0.151 0.000 0.901 106 L HN 0.183 nan 8.230 nan 0.000 0.433 107 T N -1.206 113.182 114.554 -0.275 0.000 2.867 107 T HA -0.137 4.213 4.350 0.000 0.000 0.268 107 T C 1.199 175.845 174.700 -0.090 0.000 1.057 107 T CA 1.205 63.139 62.100 -0.277 0.000 1.136 107 T CB -0.183 68.410 68.868 -0.459 0.000 0.874 107 T HN 0.262 nan 8.240 nan 0.000 0.466 108 D N 0.049 120.428 120.400 -0.035 0.000 2.363 108 D HA 0.126 4.766 4.640 0.000 0.000 0.220 108 D C 0.090 176.406 176.300 0.026 0.000 0.994 108 D CA 0.042 54.040 54.000 -0.003 0.000 0.890 108 D CB -0.207 40.595 40.800 0.003 0.000 0.906 108 D HN 0.332 nan 8.370 nan 0.000 0.530 109 F N 2.687 122.622 119.950 -0.025 0.000 2.412 109 F HA 0.259 4.786 4.527 0.000 0.000 0.348 109 F C -1.871 173.911 175.800 -0.030 0.000 1.102 109 F CA -2.231 55.777 58.000 0.014 0.000 1.196 109 F CB 0.816 39.892 39.000 0.127 0.000 1.144 109 F HN -0.187 nan 8.300 nan 0.000 0.541 110 P HA 0.198 nan 4.420 nan 0.000 0.274 110 P C -2.799 174.493 177.300 -0.013 0.000 1.231 110 P CA -1.519 61.491 63.100 -0.150 0.000 0.790 110 P CB 0.235 31.788 31.700 -0.246 0.000 0.951 111 P HA 0.056 nan 4.420 nan 0.000 0.264 111 P C 0.122 177.419 177.300 -0.005 0.000 1.183 111 P CA 0.620 63.705 63.100 -0.024 0.000 0.763 111 P CB 0.082 31.763 31.700 -0.032 0.000 0.807 112 I N 4.177 124.733 120.570 -0.023 0.000 2.581 112 I HA -0.048 4.122 4.170 0.000 0.000 0.285 112 I C 1.437 177.557 176.117 0.004 0.000 1.129 112 I CA 0.678 61.983 61.300 0.008 0.000 1.397 112 I CB 0.269 38.227 38.000 -0.070 0.000 1.399 112 I HN 0.395 nan 8.210 nan 0.000 0.537 113 K N 3.813 124.225 120.400 0.020 0.000 2.370 113 K HA 0.122 4.442 4.320 0.000 0.000 0.194 113 K C -0.560 176.053 176.600 0.021 0.000 1.070 113 K CA 0.124 56.418 56.287 0.012 0.000 0.998 113 K CB 0.386 32.888 32.500 0.003 0.000 0.911 113 K HN 0.757 nan 8.250 nan 0.000 0.533 114 D N -2.167 118.255 120.400 0.036 0.000 2.692 114 D HA 0.017 4.657 4.640 0.000 0.000 0.290 114 D C 0.467 176.802 176.300 0.059 0.000 1.281 114 D CA -0.715 53.308 54.000 0.039 0.000 0.804 114 D CB 0.380 41.199 40.800 0.031 0.000 1.331 114 D HN -0.341 nan 8.370 nan 0.000 0.432 115 Q N -0.057 119.776 119.800 0.055 0.000 2.173 115 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 115 Q C 2.014 178.063 176.000 0.081 0.000 0.989 115 Q CA 2.267 58.113 55.803 0.071 0.000 0.872 115 Q CB -0.561 28.211 28.738 0.056 0.000 0.909 115 Q HN 0.668 nan 8.270 nan 0.000 0.420 116 A N 1.785 124.645 122.820 0.067 0.000 1.883 116 A HA -0.231 4.089 4.320 0.000 0.000 0.217 116 A C 1.765 179.417 177.584 0.114 0.000 1.186 116 A CA 1.932 54.011 52.037 0.070 0.000 0.624 116 A CB -0.417 18.612 19.000 0.048 0.000 0.822 116 A HN 0.270 nan 8.150 nan 0.000 0.444 117 D N -0.648 119.830 120.400 0.130 0.000 2.077 117 D HA -0.144 4.496 4.640 0.000 0.000 0.196 117 D C 1.955 178.427 176.300 0.287 0.000 0.986 117 D CA 1.295 55.433 54.000 0.231 0.000 0.829 117 D CB -0.526 40.384 40.800 0.183 0.000 0.983 117 D HN 0.480 nan 8.370 nan 0.000 0.453 118 E N 1.299 121.612 120.200 0.188 0.000 2.114 118 E HA -0.229 4.121 4.350 0.000 0.000 0.199 118 E C 1.830 178.567 176.600 0.229 0.000 1.008 118 E CA 1.438 57.956 56.400 0.198 0.000 0.810 118 E CB -0.135 29.680 29.700 0.191 0.000 0.739 118 E HN 0.177 nan 8.360 nan 0.000 0.456 119 A N 0.613 123.536 122.820 0.170 0.000 1.968 119 A HA -0.126 4.194 4.320 0.000 0.000 0.217 119 A C 2.109 179.750 177.584 0.094 0.000 1.169 119 A CA 1.155 53.249 52.037 0.094 0.000 0.638 119 A CB -0.222 18.803 19.000 0.042 0.000 0.812 119 A HN 0.195 nan 8.150 nan 0.000 0.446 120 Q N -1.891 118.019 119.800 0.184 0.000 2.245 120 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 120 Q C 1.789 177.852 176.000 0.105 0.000 0.955 120 Q CA 1.051 56.984 55.803 0.218 0.000 0.870 120 Q CB -0.462 28.488 28.738 0.354 0.000 0.945 120 Q HN 0.812 nan 8.270 nan 0.000 0.461 121 Y N 0.855 121.021 120.300 -0.224 0.000 2.181 121 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 121 Y C 2.360 178.061 175.900 -0.331 0.000 1.146 121 Y CA 0.999 58.636 58.100 -0.772 0.000 1.164 121 Y CB -0.398 37.611 38.460 -0.752 0.000 0.982 121 Y HN 0.112 nan 8.280 nan 0.000 0.515 122 C N 0.187 119.432 119.300 -0.092 0.000 2.411 122 C HA -0.203 4.257 4.460 0.000 0.000 0.279 122 C C 2.610 177.515 174.990 -0.141 0.000 1.288 122 C CA 1.090 60.068 59.018 -0.067 0.000 1.764 122 C CB -0.991 26.781 27.740 0.053 0.000 1.974 122 C HN 0.581 nan 8.230 nan 0.000 0.498 123 Q N 0.079 119.811 119.800 -0.114 0.000 2.167 123 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 123 Q C 2.257 178.171 176.000 -0.144 0.000 0.970 123 Q CA 0.880 56.627 55.803 -0.093 0.000 0.855 123 Q CB -0.544 28.175 28.738 -0.032 0.000 0.911 123 Q HN 0.697 nan 8.270 nan 0.000 0.438 124 L N 0.036 121.110 121.223 -0.248 0.000 2.005 124 L HA -0.143 4.197 4.340 0.000 0.000 0.207 124 L C 2.208 178.872 176.870 -0.343 0.000 1.072 124 L CA 0.956 55.620 54.840 -0.293 0.000 0.744 124 L CB -0.279 41.506 42.059 -0.458 0.000 0.895 124 L HN 0.009 nan 8.230 nan 0.000 0.433 125 V N 0.369 119.990 119.914 -0.489 0.000 2.324 125 V HA -0.333 3.787 4.120 0.000 0.000 0.250 125 V C 2.689 178.651 176.094 -0.218 0.000 1.060 125 V CA 1.986 64.053 62.300 -0.389 0.000 1.042 125 V CB -0.723 30.868 31.823 -0.388 0.000 0.650 125 V HN 0.476 nan 8.190 nan 0.000 0.450 126 R N -0.550 119.851 120.500 -0.166 0.000 2.073 126 R HA -0.205 4.135 4.340 0.000 0.000 0.234 126 R C 2.453 178.701 176.300 -0.086 0.000 1.134 126 R CA 1.750 57.789 56.100 -0.100 0.000 0.952 126 R CB -0.418 29.837 30.300 -0.075 0.000 0.850 126 R HN 0.597 nan 8.270 nan 0.000 0.433 127 Q N 1.009 120.754 119.800 -0.093 0.000 2.096 127 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 127 Q C 2.103 178.067 176.000 -0.060 0.000 0.982 127 Q CA 1.382 57.147 55.803 -0.063 0.000 0.850 127 Q CB 0.002 28.706 28.738 -0.058 0.000 0.901 127 Q HN 0.364 nan 8.270 nan 0.000 0.422 128 L N 0.165 121.320 121.223 -0.112 0.000 2.027 128 L HA -0.196 4.144 4.340 0.000 0.000 0.206 128 L C 2.527 179.326 176.870 -0.117 0.000 1.074 128 L CA 0.774 55.532 54.840 -0.138 0.000 0.745 128 L CB -0.499 41.407 42.059 -0.256 0.000 0.898 128 L HN 0.296 nan 8.230 nan 0.000 0.433 129 L N -0.064 121.088 121.223 -0.119 0.000 2.013 129 L HA -0.298 4.042 4.340 0.000 0.000 0.212 129 L C 2.261 179.132 176.870 0.001 0.000 1.073 129 L CA 1.777 56.577 54.840 -0.066 0.000 0.753 129 L CB -0.542 41.483 42.059 -0.057 0.000 0.890 129 L HN 0.329 nan 8.230 nan 0.000 0.432 130 D N -0.271 120.127 120.400 -0.003 0.000 2.097 130 D HA -0.212 4.428 4.640 0.000 0.000 0.195 130 D C 1.771 178.096 176.300 0.042 0.000 0.989 130 D CA 1.240 55.251 54.000 0.018 0.000 0.827 130 D CB 0.077 40.880 40.800 0.004 0.000 0.966 130 D HN 0.206 nan 8.370 nan 0.000 0.456 131 D N -0.737 119.696 120.400 0.055 0.000 2.182 131 D HA -0.149 4.491 4.640 0.000 0.000 0.201 131 D C 1.024 177.365 176.300 0.068 0.000 0.986 131 D CA 0.969 55.012 54.000 0.073 0.000 0.847 131 D CB -0.267 40.595 40.800 0.103 0.000 0.942 131 D HN 0.567 nan 8.370 nan 0.000 0.467 132 H N 0.354 119.381 119.070 -0.071 0.000 2.537 132 H HA 0.071 4.627 4.556 0.000 0.000 0.295 132 H C 1.759 177.076 175.328 -0.018 0.000 1.054 132 H CA -0.088 55.916 56.048 -0.074 0.000 1.156 132 H CB 0.563 30.238 29.762 -0.144 0.000 1.468 132 H HN 0.292 nan 8.280 nan 0.000 0.551 133 K N 0.366 120.814 120.400 0.080 0.000 2.026 133 K HA -0.105 4.215 4.320 0.000 0.000 0.208 133 K C 0.251 176.889 176.600 0.063 0.000 1.048 133 K CA 1.416 57.743 56.287 0.067 0.000 0.929 133 K CB 0.104 32.635 32.500 0.052 0.000 0.713 133 K HN 0.045 nan 8.250 nan 0.000 0.439 134 D N 1.401 121.828 120.400 0.044 0.000 2.706 134 D HA 0.077 4.717 4.640 0.000 0.000 0.236 134 D C 1.174 177.494 176.300 0.034 0.000 1.231 134 D CA -0.049 53.973 54.000 0.038 0.000 0.828 134 D CB 0.936 41.750 40.800 0.024 0.000 1.015 134 D HN 0.020 nan 8.370 nan 0.000 0.484 135 V N 0.017 119.962 119.914 0.053 0.000 2.283 135 V HA -0.197 3.923 4.120 0.000 0.000 0.243 135 V C 2.553 178.696 176.094 0.083 0.000 1.039 135 V CA 0.991 63.339 62.300 0.079 0.000 1.016 135 V CB -0.066 31.835 31.823 0.131 0.000 0.650 135 V HN 0.146 nan 8.190 nan 0.000 0.449 136 V N -0.362 119.605 119.914 0.087 0.000 2.392 136 V HA -0.309 3.811 4.120 0.000 0.000 0.249 136 V C 2.574 178.608 176.094 -0.100 0.000 1.059 136 V CA 2.683 65.024 62.300 0.068 0.000 1.051 136 V CB -0.910 31.003 31.823 0.150 0.000 0.658 136 V HN 0.592 nan 8.190 nan 0.000 0.455 137 T N -0.098 114.388 114.554 -0.113 0.000 2.777 137 T HA -0.083 4.267 4.350 0.000 0.000 0.266 137 T C 1.837 176.357 174.700 -0.299 0.000 1.040 137 T CA 1.430 63.330 62.100 -0.332 0.000 1.141 137 T CB -0.220 68.542 68.868 -0.176 0.000 0.868 137 T HN 0.309 nan 8.240 nan 0.000 0.444 138 L N 0.401 121.555 121.223 -0.114 0.000 2.056 138 L HA -0.025 4.315 4.340 0.000 0.000 0.207 138 L C 2.439 179.301 176.870 -0.013 0.000 1.078 138 L CA 1.006 55.821 54.840 -0.041 0.000 0.749 138 L CB -0.516 41.576 42.059 0.055 0.000 0.901 138 L HN 0.260 nan 8.230 nan 0.000 0.433 139 L N -0.462 120.774 121.223 0.021 0.000 1.989 139 L HA -0.235 4.105 4.340 0.000 0.000 0.211 139 L C 2.925 179.824 176.870 0.048 0.000 1.071 139 L CA 1.358 56.258 54.840 0.099 0.000 0.749 139 L CB -0.839 41.303 42.059 0.138 0.000 0.890 139 L HN 0.259 nan 8.230 nan 0.000 0.431 140 A N 0.061 122.772 122.820 -0.183 0.000 1.917 140 A HA -0.304 4.016 4.320 0.000 0.000 0.219 140 A C 2.175 179.767 177.584 0.014 0.000 1.182 140 A CA 2.230 54.108 52.037 -0.266 0.000 0.633 140 A CB -0.585 17.643 19.000 -1.285 0.000 0.819 140 A HN 0.479 nan 8.150 nan 0.000 0.448 141 E N -0.288 119.823 120.200 -0.148 0.000 2.047 141 E HA -0.025 4.325 4.350 0.000 0.000 0.191 141 E C 2.036 178.643 176.600 0.013 0.000 0.987 141 E CA 1.666 58.026 56.400 -0.066 0.000 0.799 141 E CB -0.846 28.790 29.700 -0.106 0.000 0.752 141 E HN 0.380 nan 8.360 nan 0.000 0.449 142 G N 0.779 109.597 108.800 0.031 0.000 2.476 142 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 142 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 142 G C 1.579 176.516 174.900 0.062 0.000 1.164 142 G CA 1.115 46.247 45.100 0.054 0.000 0.768 142 G HN 0.318 nan 8.290 nan 0.000 0.560 143 L N -0.393 120.898 121.223 0.114 0.000 2.313 143 L HA 0.121 4.461 4.340 0.000 0.000 0.214 143 L C 2.841 179.676 176.870 -0.058 0.000 1.119 143 L CA 0.340 55.241 54.840 0.102 0.000 0.809 143 L CB -0.264 41.951 42.059 0.259 0.000 0.933 143 L HN 0.188 nan 8.230 nan 0.000 0.449 144 R N 0.687 121.130 120.500 -0.096 0.000 2.097 144 R HA -0.219 4.121 4.340 0.000 0.000 0.236 144 R C 2.106 178.296 176.300 -0.184 0.000 1.135 144 R CA 2.105 58.008 56.100 -0.329 0.000 0.934 144 R CB -0.086 30.174 30.300 -0.066 0.000 0.846 144 R HN 0.395 nan 8.270 nan 0.000 0.431 145 E N 0.492 120.646 120.200 -0.076 0.000 2.007 145 E HA -0.115 4.235 4.350 0.000 0.000 0.194 145 E C 0.571 177.146 176.600 -0.042 0.000 0.999 145 E CA 1.250 57.617 56.400 -0.054 0.000 0.811 145 E CB -0.205 29.496 29.700 0.002 0.000 0.762 145 E HN 0.341 nan 8.360 nan 0.000 0.450 146 S N 1.336 117.051 115.700 0.025 0.000 2.780 146 S HA 0.092 4.562 4.470 0.000 0.000 0.339 146 S C 0.301 174.904 174.600 0.006 0.000 1.183 146 S CA 0.187 58.427 58.200 0.067 0.000 1.358 146 S CB 0.076 63.305 63.200 0.048 0.000 1.167 146 S HN 0.289 nan 8.310 nan 0.000 0.556 147 R N 0.785 121.283 120.500 -0.004 0.000 2.307 147 R HA -0.015 4.325 4.340 0.000 0.000 0.210 147 R C 0.225 176.492 176.300 -0.056 0.000 0.725 147 R CA 0.151 56.240 56.100 -0.018 0.000 0.711 147 R CB -0.817 29.472 30.300 -0.018 0.000 1.444 147 R HN 0.643 nan 8.270 nan 0.000 0.529 148 K N -0.748 119.586 120.400 -0.110 0.000 2.493 148 K HA 0.124 4.444 4.320 0.000 0.000 0.201 148 K C 0.809 177.337 176.600 -0.119 0.000 1.355 148 K CA 0.614 56.793 56.287 -0.180 0.000 0.953 148 K CB 0.327 32.605 32.500 -0.369 0.000 1.316 148 K HN 0.347 nan 8.250 nan 0.000 0.522 149 H N 1.265 120.330 119.070 -0.009 0.000 2.465 149 H HA 0.138 4.694 4.556 0.000 0.000 0.289 149 H C 1.148 176.474 175.328 -0.002 0.000 1.022 149 H CA 0.434 56.480 56.048 -0.004 0.000 1.340 149 H CB -0.079 29.679 29.762 -0.006 0.000 1.437 149 H HN 0.249 nan 8.280 nan 0.000 0.539 150 I N 1.245 121.853 120.570 0.064 0.000 2.968 150 I HA -0.397 3.773 4.170 0.000 0.000 0.231 150 I C -0.093 176.040 176.117 0.026 0.000 0.946 150 I CA 1.160 62.477 61.300 0.029 0.000 2.336 150 I CB 0.496 38.502 38.000 0.011 0.000 0.838 150 I HN 0.522 nan 8.210 nan 0.000 0.403 151 E N 2.703 122.908 120.200 0.010 0.000 2.389 151 E HA 0.286 4.636 4.350 0.000 0.000 0.281 151 E C -1.159 175.439 176.600 -0.003 0.000 1.072 151 E CA -0.095 56.309 56.400 0.007 0.000 0.845 151 E CB 0.749 30.454 29.700 0.008 0.000 1.239 151 E HN 1.054 nan 8.360 nan 0.000 0.434 152 D N 2.653 123.055 120.400 0.003 0.000 7.523 152 D HA -0.215 4.425 4.640 0.000 0.000 0.161 152 D C 0.330 176.609 176.300 -0.034 0.000 1.058 152 D CA 1.595 55.594 54.000 -0.002 0.000 0.928 152 D CB 0.314 41.125 40.800 0.018 0.000 1.565 152 D HN 0.619 nan 8.370 nan 0.000 0.890 153 E N 3.721 123.899 120.200 -0.037 0.000 2.132 153 E HA -0.317 4.033 4.350 0.000 0.000 0.218 153 E C 1.801 178.325 176.600 -0.126 0.000 1.058 153 E CA 2.623 58.987 56.400 -0.059 0.000 0.882 153 E CB -0.243 29.428 29.700 -0.047 0.000 0.774 153 E HN 0.846 nan 8.360 nan 0.000 0.467 154 K N 0.825 121.096 120.400 -0.216 0.000 2.459 154 K HA 0.074 4.394 4.320 0.000 0.000 0.193 154 K C 2.123 178.270 176.600 -0.756 0.000 1.030 154 K CA 0.542 56.505 56.287 -0.540 0.000 1.026 154 K CB -0.050 32.059 32.500 -0.652 0.000 0.809 154 K HN 0.149 nan 8.250 nan 0.000 0.504 155 L N 1.279 122.330 121.223 -0.286 0.000 2.012 155 L HA -0.206 4.134 4.340 0.000 0.000 0.210 155 L C 2.159 179.016 176.870 -0.022 0.000 1.073 155 L CA 1.193 55.987 54.840 -0.076 0.000 0.748 155 L CB -0.138 41.918 42.059 -0.005 0.000 0.891 155 L HN -0.001 nan 8.230 nan 0.000 0.431 156 V N -0.018 119.874 119.914 -0.036 0.000 2.307 156 V HA -0.254 3.866 4.120 0.000 0.000 0.245 156 V C 2.770 178.911 176.094 0.078 0.000 1.045 156 V CA 1.990 64.324 62.300 0.057 0.000 1.024 156 V CB -0.712 31.145 31.823 0.057 0.000 0.651 156 V HN 0.511 nan 8.190 nan 0.000 0.449 157 R N -0.780 119.722 120.500 0.003 0.000 2.103 157 R HA -0.226 4.114 4.340 0.000 0.000 0.242 157 R C 2.328 178.729 176.300 0.168 0.000 1.142 157 R CA 2.218 58.383 56.100 0.108 0.000 0.960 157 R CB -0.457 29.855 30.300 0.020 0.000 0.858 157 R HN 0.527 nan 8.270 nan 0.000 0.439 158 Y N -0.320 120.036 120.300 0.093 0.000 2.207 158 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 158 Y C 2.045 177.963 175.900 0.031 0.000 1.156 158 Y CA 0.957 59.092 58.100 0.059 0.000 1.182 158 Y CB -1.030 37.462 38.460 0.053 0.000 0.979 158 Y HN 0.134 nan 8.280 nan 0.000 0.521 159 F N -0.059 119.926 119.950 0.059 0.000 2.098 159 F HA -0.121 4.406 4.527 0.000 0.000 0.294 159 F C 1.995 177.704 175.800 -0.152 0.000 1.107 159 F CA 1.313 59.264 58.000 -0.081 0.000 1.234 159 F CB -0.714 38.203 39.000 -0.139 0.000 1.002 159 F HN -0.073 nan 8.300 nan 0.000 0.472 160 L N 0.065 121.073 121.223 -0.359 0.000 2.083 160 L HA -0.203 4.137 4.340 0.000 0.000 0.209 160 L C 2.131 178.769 176.870 -0.387 0.000 1.083 160 L CA 1.353 55.828 54.840 -0.609 0.000 0.752 160 L CB -0.768 40.697 42.059 -0.991 0.000 0.899 160 L HN 0.117 nan 8.230 nan 0.000 0.433 161 D N 0.000 120.334 120.400 -0.110 0.000 2.097 161 D HA -0.208 4.432 4.640 0.000 0.000 0.195 161 D C 2.128 178.377 176.300 -0.085 0.000 0.989 161 D CA 1.188 55.214 54.000 0.042 0.000 0.827 161 D CB 0.014 40.900 40.800 0.142 0.000 0.966 161 D HN 0.015 nan 8.370 nan 0.000 0.456 162 K N -0.069 120.250 120.400 -0.136 0.000 2.147 162 K HA -0.038 4.282 4.320 0.000 0.000 0.205 162 K C 1.892 178.331 176.600 -0.268 0.000 1.049 162 K CA 1.224 57.406 56.287 -0.174 0.000 0.936 162 K CB -0.255 32.165 32.500 -0.133 0.000 0.722 162 K HN 0.016 nan 8.250 nan 0.000 0.446 163 T N 0.623 114.920 114.554 -0.428 0.000 2.852 163 T HA 0.046 4.396 4.350 0.000 0.000 0.256 163 T C 1.619 176.184 174.700 -0.224 0.000 1.038 163 T CA 0.964 62.804 62.100 -0.432 0.000 1.141 163 T CB -0.081 68.291 68.868 -0.827 0.000 0.869 163 T HN 0.080 nan 8.240 nan 0.000 0.439 164 L N 1.515 122.629 121.223 -0.182 0.000 2.083 164 L HA -0.102 4.238 4.340 0.000 0.000 0.209 164 L C 3.030 179.893 176.870 -0.013 0.000 1.083 164 L CA 1.668 56.498 54.840 -0.016 0.000 0.752 164 L CB -1.214 40.878 42.059 0.054 0.000 0.899 164 L HN 0.460 nan 8.230 nan 0.000 0.433 165 T N -4.892 109.567 114.554 -0.158 0.000 2.985 165 T HA -0.049 4.301 4.350 0.000 0.000 0.266 165 T C 1.986 176.288 174.700 -0.664 0.000 1.076 165 T CA 1.073 62.875 62.100 -0.497 0.000 1.135 165 T CB -0.097 68.353 68.868 -0.697 0.000 0.890 165 T HN 0.129 nan 8.240 nan 0.000 0.480 166 S N 1.214 116.697 115.700 -0.362 0.000 2.383 166 S HA 0.034 4.504 4.470 0.000 0.000 0.227 166 S C 2.092 176.634 174.600 -0.097 0.000 1.026 166 S CA 0.919 59.005 58.200 -0.190 0.000 0.981 166 S CB -0.329 62.828 63.200 -0.073 0.000 0.818 166 S HN 0.561 nan 8.310 nan 0.000 0.472 167 R N 0.901 121.364 120.500 -0.062 0.000 2.080 167 R HA -0.116 4.224 4.340 0.000 0.000 0.236 167 R C 2.326 178.582 176.300 -0.074 0.000 1.137 167 R CA 1.476 57.578 56.100 0.002 0.000 0.943 167 R CB -0.612 29.725 30.300 0.061 0.000 0.846 167 R HN 0.340 nan 8.270 nan 0.000 0.431 168 L N 0.505 121.617 121.223 -0.185 0.000 1.997 168 L HA -0.119 4.221 4.340 0.000 0.000 0.216 168 L C 2.200 178.998 176.870 -0.120 0.000 1.074 168 L CA 2.597 57.275 54.840 -0.270 0.000 0.763 168 L CB -1.203 40.477 42.059 -0.632 0.000 0.890 168 L HN 0.354 nan 8.230 nan 0.000 0.434 169 G N -0.539 108.228 108.800 -0.054 0.000 2.442 169 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 169 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 169 G C 1.666 176.592 174.900 0.044 0.000 1.141 169 G CA 1.198 46.363 45.100 0.110 0.000 0.763 169 G HN 0.508 nan 8.290 nan 0.000 0.554 170 I N -0.341 120.233 120.570 0.007 0.000 2.252 170 I HA -0.069 4.101 4.170 0.000 0.000 0.245 170 I C 2.858 178.963 176.117 -0.020 0.000 1.102 170 I CA 0.861 62.155 61.300 -0.009 0.000 1.385 170 I CB -0.126 37.861 38.000 -0.021 0.000 1.064 170 I HN 0.109 nan 8.210 nan 0.000 0.414 171 R N 0.406 120.891 120.500 -0.026 0.000 2.148 171 R HA -0.101 4.239 4.340 0.000 0.000 0.227 171 R C 2.292 178.596 176.300 0.007 0.000 1.103 171 R CA 1.122 57.210 56.100 -0.020 0.000 0.983 171 R CB 0.013 30.298 30.300 -0.025 0.000 0.874 171 R HN 0.272 nan 8.270 nan 0.000 0.451 172 M N -0.086 119.519 119.600 0.008 0.000 2.099 172 M HA -0.153 4.327 4.480 0.000 0.000 0.262 172 M C 2.097 178.442 176.300 0.074 0.000 1.067 172 M CA 1.510 56.828 55.300 0.029 0.000 1.124 172 M CB -0.149 32.454 32.600 0.005 0.000 1.353 172 M HN 0.183 nan 8.290 nan 0.000 0.410 173 L N -0.188 121.073 121.223 0.063 0.000 1.989 173 L HA -0.242 4.098 4.340 0.000 0.000 0.211 173 L C 2.754 179.699 176.870 0.125 0.000 1.071 173 L CA 1.635 56.533 54.840 0.096 0.000 0.749 173 L CB -0.676 41.402 42.059 0.032 0.000 0.890 173 L HN 0.317 nan 8.230 nan 0.000 0.431 174 A N -0.973 121.882 122.820 0.059 0.000 1.858 174 A HA -0.226 4.094 4.320 0.000 0.000 0.216 174 A C 2.306 179.941 177.584 0.086 0.000 1.190 174 A CA 2.437 54.502 52.037 0.047 0.000 0.617 174 A CB -1.078 17.905 19.000 -0.028 0.000 0.827 174 A HN 0.435 nan 8.150 nan 0.000 0.443 175 T N -1.358 113.241 114.554 0.075 0.000 2.833 175 T HA -0.151 4.199 4.350 0.000 0.000 0.269 175 T C 1.857 176.624 174.700 0.112 0.000 1.054 175 T CA 1.848 63.992 62.100 0.073 0.000 1.135 175 T CB -0.394 68.510 68.868 0.060 0.000 0.869 175 T HN 0.745 nan 8.240 nan 0.000 0.466 176 H N 0.432 119.535 119.070 0.055 0.000 2.357 176 H HA -0.072 4.484 4.556 0.000 0.000 0.301 176 H C 2.199 177.568 175.328 0.068 0.000 1.082 176 H CA 2.064 58.152 56.048 0.066 0.000 1.342 176 H CB -0.401 29.407 29.762 0.077 0.000 1.389 176 H HN 0.502 nan 8.280 nan 0.000 0.511 177 H N -0.030 119.012 119.070 -0.047 0.000 2.293 177 H HA -0.070 4.486 4.556 0.000 0.000 0.300 177 H C 2.308 177.586 175.328 -0.084 0.000 1.082 177 H CA 2.053 58.038 56.048 -0.105 0.000 1.308 177 H CB -0.410 29.348 29.762 -0.006 0.000 1.375 177 H HN 0.336 nan 8.280 nan 0.000 0.495 178 L N -0.189 121.027 121.223 -0.012 0.000 2.013 178 L HA -0.231 4.109 4.340 0.000 0.000 0.212 178 L C 2.793 179.651 176.870 -0.020 0.000 1.073 178 L CA 1.315 56.174 54.840 0.032 0.000 0.753 178 L CB -0.868 41.224 42.059 0.055 0.000 0.890 178 L HN 0.457 nan 8.230 nan 0.000 0.432 179 A N -0.269 122.511 122.820 -0.067 0.000 2.067 179 A HA -0.092 4.228 4.320 0.000 0.000 0.219 179 A C 2.176 179.693 177.584 -0.112 0.000 1.158 179 A CA 0.943 52.942 52.037 -0.064 0.000 0.661 179 A CB -0.601 18.380 19.000 -0.033 0.000 0.801 179 A HN 0.398 nan 8.150 nan 0.000 0.452 180 L N -0.811 120.254 121.223 -0.263 0.000 2.549 180 L HA -0.151 4.189 4.340 0.000 0.000 0.230 180 L C 2.248 178.985 176.870 -0.221 0.000 1.162 180 L CA 0.551 55.237 54.840 -0.256 0.000 0.834 180 L CB -0.543 41.305 42.059 -0.352 0.000 0.947 180 L HN 0.500 nan 8.230 nan 0.000 0.452 181 H N 0.331 119.332 119.070 -0.115 0.000 2.370 181 H HA 0.028 4.584 4.556 0.000 0.000 0.304 181 H C 0.772 176.083 175.328 -0.028 0.000 1.055 181 H CA 0.340 56.346 56.048 -0.071 0.000 1.373 181 H CB 0.006 29.713 29.762 -0.092 0.000 1.423 181 H HN 0.498 nan 8.280 nan 0.000 0.533 182 E N 1.528 121.782 120.200 0.092 0.000 2.428 182 E HA 0.084 4.434 4.350 0.000 0.000 0.257 182 E C -0.772 175.850 176.600 0.037 0.000 1.197 182 E CA 0.028 56.456 56.400 0.045 0.000 0.974 182 E CB 0.689 30.396 29.700 0.011 0.000 0.976 182 E HN 0.011 nan 8.360 nan 0.000 0.463 183 D N 0.184 120.604 120.400 0.033 0.000 2.375 183 D HA 0.180 4.820 4.640 0.000 0.000 0.259 183 D C -1.478 174.848 176.300 0.045 0.000 1.235 183 D CA -0.450 53.575 54.000 0.042 0.000 0.924 183 D CB 0.668 41.490 40.800 0.037 0.000 1.143 183 D HN 0.361 nan 8.370 nan 0.000 0.529 184 K N 3.116 123.556 120.400 0.066 0.000 2.182 184 K HA 0.558 4.878 4.320 0.000 0.000 0.262 184 K C -2.411 174.288 176.600 0.165 0.000 0.957 184 K CA -1.942 54.396 56.287 0.085 0.000 0.842 184 K CB 1.301 33.812 32.500 0.018 0.000 1.099 184 K HN 0.156 nan 8.250 nan 0.000 0.438 185 P HA 0.084 nan 4.420 nan 0.000 0.271 185 P C -1.010 176.404 177.300 0.191 0.000 1.216 185 P CA 0.265 63.444 63.100 0.131 0.000 0.771 185 P CB 0.543 32.293 31.700 0.084 0.000 0.864 186 D N -0.458 119.991 120.400 0.082 0.000 3.090 186 D HA -0.170 4.470 4.640 0.000 0.000 0.215 186 D C -0.708 175.444 176.300 -0.246 0.000 1.140 186 D CA 1.243 55.201 54.000 -0.070 0.000 0.937 186 D CB -1.841 38.877 40.800 -0.137 0.000 1.108 186 D HN 0.353 nan 8.370 nan 0.000 0.420 187 F N -0.691 119.279 119.950 0.033 0.000 2.565 187 F HA 0.515 5.042 4.527 -0.000 0.000 0.313 187 F C 0.187 176.017 175.800 0.051 0.000 1.091 187 F CA -0.932 57.098 58.000 0.050 0.000 0.915 187 F CB 2.050 41.083 39.000 0.054 0.000 1.208 187 F HN -0.315 nan 8.300 nan 0.000 0.453 188 V N 3.296 123.375 119.914 0.275 0.000 2.289 188 V HA 0.633 4.753 4.120 0.000 0.000 0.272 188 V C 0.479 176.760 176.094 0.311 0.000 1.026 188 V CA -0.053 62.371 62.300 0.208 0.000 0.807 188 V CB 0.202 32.124 31.823 0.166 0.000 1.044 188 V HN 1.142 nan 8.190 nan 0.000 0.443 189 G N 4.973 113.894 108.800 0.202 0.000 2.543 189 G HA2 -0.299 3.661 3.960 0.000 0.000 0.286 189 G HA3 -0.299 3.661 3.960 0.000 0.000 0.286 189 G C 0.698 175.788 174.900 0.317 0.000 1.153 189 G CA 0.565 45.752 45.100 0.144 0.000 0.968 189 G HN 1.203 nan 8.290 nan 0.000 0.544 190 I N -0.328 120.551 120.570 0.516 0.000 3.883 190 I HA 0.501 4.671 4.170 0.000 0.000 0.326 190 I C 0.770 177.141 176.117 0.423 0.000 1.283 190 I CA -0.150 61.355 61.300 0.341 0.000 1.161 190 I CB -0.010 38.126 38.000 0.227 0.000 1.012 190 I HN 0.253 nan 8.210 nan 0.000 0.421 191 I N 2.665 123.473 120.570 0.397 0.000 2.322 191 I HA 0.116 4.286 4.170 0.000 0.000 0.292 191 I C 0.171 176.372 176.117 0.141 0.000 1.060 191 I CA -0.445 60.995 61.300 0.233 0.000 1.309 191 I CB 0.959 39.037 38.000 0.129 0.000 1.415 191 I HN 0.277 nan 8.210 nan 0.000 0.492 192 C N 6.228 125.468 119.300 -0.100 0.000 2.576 192 C HA 0.140 4.600 4.460 0.000 0.000 0.401 192 C C 1.988 176.792 174.990 -0.310 0.000 1.314 192 C CA -0.110 58.453 59.018 -0.759 0.000 1.855 192 C CB 0.055 27.339 27.740 -0.760 0.000 2.537 192 C HN 0.950 nan 8.230 nan 0.000 0.578 193 T N 1.929 116.303 114.554 -0.301 0.000 3.055 193 T HA -0.022 4.328 4.350 0.000 0.000 0.265 193 T C 0.845 175.484 174.700 -0.101 0.000 1.111 193 T CA 0.666 62.693 62.100 -0.121 0.000 1.118 193 T CB -0.169 68.650 68.868 -0.082 0.000 0.909 193 T HN 0.900 nan 8.240 nan 0.000 0.501 194 R N 0.591 120.987 120.500 -0.173 0.000 2.638 194 R HA 0.527 4.867 4.340 0.000 0.000 0.269 194 R C -0.744 175.418 176.300 -0.231 0.000 1.393 194 R CA -0.681 55.325 56.100 -0.156 0.000 1.531 194 R CB -0.484 29.745 30.300 -0.119 0.000 1.327 194 R HN 0.303 nan 8.270 nan 0.000 0.709 195 L N 1.512 122.570 121.223 -0.275 0.000 2.416 195 L HA 0.239 4.579 4.340 0.000 0.000 0.272 195 L C -0.033 176.548 176.870 -0.482 0.000 1.161 195 L CA 0.166 54.821 54.840 -0.307 0.000 0.845 195 L CB 1.449 43.397 42.059 -0.184 0.000 1.119 195 L HN 0.464 nan 8.230 nan 0.000 0.464 196 S N 6.125 121.642 115.700 -0.305 0.000 2.420 196 S HA 0.478 4.948 4.470 0.000 0.000 0.313 196 S C -1.548 172.925 174.600 -0.212 0.000 1.079 196 S CA -1.524 56.512 58.200 -0.273 0.000 1.104 196 S CB 1.074 64.189 63.200 -0.143 0.000 0.969 196 S HN 0.613 nan 8.310 nan 0.000 0.471 197 P HA -0.138 nan 4.420 nan 0.000 0.217 197 P C 1.281 178.569 177.300 -0.021 0.000 1.150 197 P CA 0.967 64.011 63.100 -0.093 0.000 0.832 197 P CB 0.132 31.822 31.700 -0.017 0.000 0.787 198 K N 0.743 121.131 120.400 -0.020 0.000 2.063 198 K HA -0.174 4.146 4.320 0.000 0.000 0.208 198 K C 2.125 178.723 176.600 -0.003 0.000 1.048 198 K CA 1.614 57.901 56.287 0.001 0.000 0.928 198 K CB -0.157 32.343 32.500 -0.000 0.000 0.713 198 K HN -0.027 nan 8.250 nan 0.000 0.442 199 K N 0.433 120.819 120.400 -0.024 0.000 2.097 199 K HA -0.083 4.237 4.320 0.000 0.000 0.205 199 K C 2.137 178.730 176.600 -0.012 0.000 1.050 199 K CA 1.290 57.563 56.287 -0.024 0.000 0.938 199 K CB -0.105 32.374 32.500 -0.036 0.000 0.718 199 K HN 0.238 nan 8.250 nan 0.000 0.442 200 I N 0.901 121.481 120.570 0.017 0.000 2.546 200 I HA -0.212 3.958 4.170 0.000 0.000 0.255 200 I C 1.800 178.001 176.117 0.139 0.000 1.163 200 I CA 0.921 62.266 61.300 0.075 0.000 1.457 200 I CB 0.150 38.244 38.000 0.156 0.000 1.092 200 I HN 0.126 nan 8.210 nan 0.000 0.434 201 I N 0.748 121.389 120.570 0.118 0.000 2.202 201 I HA -0.286 3.884 4.170 0.000 0.000 0.242 201 I C 2.322 178.506 176.117 0.111 0.000 1.091 201 I CA 1.490 62.877 61.300 0.145 0.000 1.368 201 I CB -0.375 37.676 38.000 0.086 0.000 1.058 201 I HN 0.217 nan 8.210 nan 0.000 0.410 202 E N 0.751 120.978 120.200 0.044 0.000 2.085 202 E HA -0.307 4.043 4.350 0.000 0.000 0.194 202 E C 2.118 178.703 176.600 -0.024 0.000 0.994 202 E CA 1.316 57.726 56.400 0.017 0.000 0.801 202 E CB -0.149 29.548 29.700 -0.005 0.000 0.743 202 E HN 0.373 nan 8.360 nan 0.000 0.453 203 K N 0.541 120.875 120.400 -0.110 0.000 2.020 203 K HA -0.204 4.116 4.320 0.000 0.000 0.212 203 K C 1.726 178.121 176.600 -0.343 0.000 1.050 203 K CA 1.825 57.930 56.287 -0.303 0.000 0.929 203 K CB -0.233 31.966 32.500 -0.503 0.000 0.714 203 K HN 0.178 nan 8.250 nan 0.000 0.443 204 W N 0.390 121.717 121.300 0.046 0.000 2.519 204 W HA -0.063 4.597 4.660 0.000 0.000 0.266 204 W C 1.969 178.573 176.519 0.142 0.000 1.253 204 W CA -0.044 57.346 57.345 0.075 0.000 1.274 204 W CB -0.057 29.416 29.460 0.020 0.000 1.114 204 W HN -0.085 nan 8.180 nan 0.000 0.596 205 V N 0.808 120.867 119.914 0.243 0.000 2.261 205 V HA -0.316 3.804 4.120 0.000 0.000 0.246 205 V C 1.818 178.003 176.094 0.151 0.000 1.047 205 V CA 2.261 64.663 62.300 0.171 0.000 1.015 205 V CB -0.814 31.066 31.823 0.094 0.000 0.642 205 V HN 0.023 nan 8.190 nan 0.000 0.446 206 D N -0.353 120.111 120.400 0.106 0.000 2.116 206 D HA -0.227 4.413 4.640 0.000 0.000 0.193 206 D C 1.830 178.210 176.300 0.134 0.000 0.998 206 D CA 1.616 55.664 54.000 0.080 0.000 0.836 206 D CB -0.498 40.320 40.800 0.030 0.000 0.951 206 D HN 0.451 nan 8.370 nan 0.000 0.449 207 F N 1.617 121.586 119.950 0.031 0.000 2.043 207 F HA -0.238 4.289 4.527 0.000 0.000 0.297 207 F C 2.270 178.143 175.800 0.122 0.000 1.121 207 F CA 2.123 60.178 58.000 0.092 0.000 1.199 207 F CB -0.533 38.604 39.000 0.229 0.000 0.968 207 F HN -0.031 nan 8.300 nan 0.000 0.478 208 A N 0.647 123.632 122.820 0.275 0.000 1.902 208 A HA -0.193 4.127 4.320 0.000 0.000 0.217 208 A C 2.319 179.900 177.584 -0.004 0.000 1.181 208 A CA 1.781 53.865 52.037 0.078 0.000 0.623 208 A CB -0.800 18.325 19.000 0.209 0.000 0.818 208 A HN 0.517 nan 8.150 nan 0.000 0.443 209 R N -0.840 119.684 120.500 0.040 0.000 2.105 209 R HA -0.110 4.230 4.340 0.000 0.000 0.239 209 R C 2.458 178.757 176.300 -0.001 0.000 1.135 209 R CA 1.564 57.678 56.100 0.025 0.000 0.967 209 R CB -0.298 30.021 30.300 0.033 0.000 0.861 209 R HN 0.494 nan 8.270 nan 0.000 0.442 210 R N 0.542 121.017 120.500 -0.041 0.000 2.075 210 R HA -0.057 4.283 4.340 0.000 0.000 0.232 210 R C 2.379 178.626 176.300 -0.087 0.000 1.126 210 R CA 1.149 57.214 56.100 -0.058 0.000 0.963 210 R CB -0.320 29.931 30.300 -0.081 0.000 0.858 210 R HN 0.190 nan 8.270 nan 0.000 0.435 211 L N -0.272 120.829 121.223 -0.203 0.000 2.046 211 L HA -0.272 4.068 4.340 0.000 0.000 0.208 211 L C 2.796 179.655 176.870 -0.019 0.000 1.077 211 L CA 0.999 55.736 54.840 -0.173 0.000 0.747 211 L CB -0.558 41.338 42.059 -0.272 0.000 0.896 211 L HN 0.393 nan 8.230 nan 0.000 0.432 212 C N 0.495 119.807 119.300 0.021 0.000 2.446 212 C HA -0.126 4.334 4.460 0.000 0.000 0.277 212 C C 2.686 177.764 174.990 0.148 0.000 1.275 212 C CA 0.940 60.042 59.018 0.139 0.000 1.727 212 C CB -0.634 27.187 27.740 0.134 0.000 2.010 212 C HN 0.512 nan 8.230 nan 0.000 0.486 213 E N -0.916 119.338 120.200 0.091 0.000 2.106 213 E HA -0.245 4.105 4.350 0.000 0.000 0.192 213 E C 2.076 178.712 176.600 0.061 0.000 0.984 213 E CA 1.218 57.666 56.400 0.081 0.000 0.806 213 E CB -0.645 29.090 29.700 0.057 0.000 0.750 213 E HN 0.776 nan 8.360 nan 0.000 0.458 214 H N 1.588 120.636 119.070 -0.037 0.000 2.421 214 H HA -0.098 4.458 4.556 0.000 0.000 0.298 214 H C 2.034 177.303 175.328 -0.099 0.000 1.087 214 H CA 1.784 57.797 56.048 -0.059 0.000 1.330 214 H CB 0.298 30.018 29.762 -0.069 0.000 1.388 214 H HN 0.041 nan 8.280 nan 0.000 0.526 215 K N -0.772 119.563 120.400 -0.108 0.000 2.202 215 K HA -0.057 4.263 4.320 0.000 0.000 0.201 215 K C 0.901 177.199 176.600 -0.503 0.000 1.051 215 K CA 0.764 56.843 56.287 -0.347 0.000 0.977 215 K CB 0.186 32.417 32.500 -0.449 0.000 0.792 215 K HN 0.202 nan 8.250 nan 0.000 0.469 216 Y N -1.408 118.878 120.300 -0.023 0.000 2.426 216 Y HA 0.305 4.855 4.550 -0.000 0.000 0.249 216 Y C 1.182 177.072 175.900 -0.017 0.000 1.103 216 Y CA 0.047 58.135 58.100 -0.020 0.000 1.256 216 Y CB 1.802 40.254 38.460 -0.014 0.000 1.208 216 Y HN 0.275 nan 8.280 nan 0.000 0.519 217 G N 0.885 109.736 108.800 0.084 0.000 2.175 217 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 217 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 217 G C -0.171 174.775 174.900 0.077 0.000 0.982 217 G CA 0.327 45.463 45.100 0.059 0.000 0.641 217 G HN 0.420 nan 8.290 nan 0.000 0.527 218 N N -0.706 118.054 118.700 0.100 0.000 3.227 218 N HA 0.793 5.533 4.740 0.000 0.000 0.241 218 N C -1.118 174.430 175.510 0.064 0.000 1.480 218 N CA 0.778 53.868 53.050 0.067 0.000 0.886 218 N CB 1.030 39.547 38.487 0.049 0.000 1.406 218 N HN 1.377 nan 8.380 nan 0.000 0.514 219 A N 0.768 123.602 122.820 0.024 0.000 2.574 219 A HA 0.728 5.048 4.320 0.000 0.000 0.297 219 A C -2.918 174.648 177.584 -0.030 0.000 1.062 219 A CA -1.053 50.988 52.037 0.007 0.000 0.686 219 A CB 1.577 20.595 19.000 0.030 0.000 1.285 219 A HN 0.501 nan 8.150 nan 0.000 0.403 220 P HA 0.249 nan 4.420 nan 0.000 0.272 220 P C -0.562 176.715 177.300 -0.038 0.000 1.223 220 P CA -0.059 62.997 63.100 -0.073 0.000 0.784 220 P CB 0.524 32.160 31.700 -0.106 0.000 0.923 221 R N 0.593 121.071 120.500 -0.036 0.000 2.615 221 R HA 0.473 4.813 4.340 0.000 0.000 0.270 221 R C -0.475 175.813 176.300 -0.020 0.000 1.081 221 R CA -0.775 55.314 56.100 -0.018 0.000 1.154 221 R CB 0.510 30.801 30.300 -0.016 0.000 1.063 221 R HN 0.276 nan 8.270 nan 0.000 0.519 222 V N 2.439 122.349 119.914 -0.007 0.000 2.444 222 V HA 0.331 4.451 4.120 0.000 0.000 0.294 222 V C -0.022 176.069 176.094 -0.004 0.000 1.022 222 V CA -0.801 61.495 62.300 -0.006 0.000 0.850 222 V CB 1.566 33.396 31.823 0.011 0.000 0.992 222 V HN 0.657 nan 8.190 nan 0.000 0.426 223 R N 5.345 125.838 120.500 -0.011 0.000 2.407 223 R HA 0.736 5.076 4.340 0.000 0.000 0.303 223 R C -1.357 174.937 176.300 -0.009 0.000 0.981 223 R CA -0.537 55.557 56.100 -0.010 0.000 0.905 223 R CB 1.202 31.493 30.300 -0.015 0.000 1.099 223 R HN 0.700 nan 8.270 nan 0.000 0.459 224 I N 4.953 125.520 120.570 -0.004 0.000 2.433 224 I HA 0.337 4.507 4.170 0.000 0.000 0.292 224 I C -0.309 175.805 176.117 -0.005 0.000 1.001 224 I CA -0.862 60.436 61.300 -0.003 0.000 1.119 224 I CB 1.811 39.815 38.000 0.007 0.000 1.289 224 I HN 0.820 nan 8.210 nan 0.000 0.438 225 N N 3.510 122.202 118.700 -0.012 0.000 3.102 225 N HA 0.797 5.537 4.740 0.000 0.000 0.299 225 N C 0.021 175.514 175.510 -0.029 0.000 1.482 225 N CA -0.487 52.554 53.050 -0.016 0.000 0.785 225 N CB 2.457 40.931 38.487 -0.022 0.000 1.680 225 N HN 0.738 nan 8.380 nan 0.000 0.594 226 G N 0.051 108.822 108.800 -0.048 0.000 2.481 226 G HA2 -0.235 3.725 3.960 0.000 0.000 0.230 226 G HA3 -0.235 3.725 3.960 0.000 0.000 0.230 226 G C -0.900 173.975 174.900 -0.042 0.000 1.210 226 G CA -0.436 44.589 45.100 -0.124 0.000 0.936 226 G HN 0.859 nan 8.290 nan 0.000 0.583 227 H N 1.602 120.693 119.070 0.036 0.000 3.220 227 H HA 0.285 4.841 4.556 0.000 0.000 0.225 227 H C 1.956 177.311 175.328 0.044 0.000 1.869 227 H CA 0.037 56.112 56.048 0.046 0.000 1.428 227 H CB 0.083 29.885 29.762 0.067 0.000 1.792 227 H HN 0.713 nan 8.280 nan 0.000 0.595 228 V N -1.251 118.738 119.914 0.125 0.000 3.305 228 V HA -0.012 4.108 4.120 0.000 0.000 0.269 228 V C 1.768 177.893 176.094 0.052 0.000 1.157 228 V CA 1.373 63.715 62.300 0.070 0.000 1.157 228 V CB -0.221 31.626 31.823 0.040 0.000 0.772 228 V HN 0.600 nan 8.190 nan 0.000 0.498 229 A N -0.172 122.687 122.820 0.066 0.000 2.390 229 A HA 0.786 5.106 4.320 0.000 0.000 0.232 229 A C 1.333 178.932 177.584 0.025 0.000 1.233 229 A CA 0.389 52.445 52.037 0.031 0.000 0.907 229 A CB -0.325 18.693 19.000 0.029 0.000 0.967 229 A HN 0.904 nan 8.150 nan 0.000 0.512 230 A N 0.561 123.421 122.820 0.067 0.000 2.483 230 A HA 0.547 4.867 4.320 0.000 0.000 0.238 230 A C 0.464 178.016 177.584 -0.054 0.000 1.070 230 A CA 0.277 52.376 52.037 0.102 0.000 0.770 230 A CB 0.112 19.302 19.000 0.317 0.000 1.008 230 A HN 0.483 nan 8.150 nan 0.000 0.497 231 R N 0.531 121.002 120.500 -0.048 0.000 2.522 231 R HA 0.584 4.924 4.340 0.000 0.000 0.283 231 R C -1.658 174.576 176.300 -0.110 0.000 1.074 231 R CA -0.271 55.678 56.100 -0.251 0.000 0.925 231 R CB 1.685 31.904 30.300 -0.136 0.000 1.205 231 R HN 0.849 nan 8.270 nan 0.000 0.436 232 F N -0.191 119.750 119.950 -0.014 0.000 2.773 232 F HA 0.584 5.111 4.527 0.000 0.000 0.314 232 F C -2.924 172.917 175.800 0.068 0.000 1.160 232 F CA -2.978 55.026 58.000 0.007 0.000 0.920 232 F CB 0.795 39.797 39.000 0.003 0.000 1.323 232 F HN 0.233 nan 8.300 nan 0.000 0.457 233 P HA 0.334 nan 4.420 nan 0.000 0.271 233 P C -1.325 176.279 177.300 0.507 0.000 1.226 233 P CA 0.572 63.824 63.100 0.253 0.000 0.765 233 P CB 0.330 32.133 31.700 0.172 0.000 0.835 234 F N 2.563 122.593 119.950 0.134 0.000 2.719 234 F HA 0.429 4.956 4.527 0.000 0.000 0.309 234 F C -1.368 174.500 175.800 0.114 0.000 1.138 234 F CA -0.840 57.274 58.000 0.190 0.000 0.943 234 F CB 1.247 40.423 39.000 0.293 0.000 1.304 234 F HN 0.063 nan 8.300 nan 0.000 0.445 235 I N 6.115 126.568 120.570 -0.193 0.000 2.304 235 I HA 0.303 4.473 4.170 0.000 0.000 0.291 235 I C -1.649 174.547 176.117 0.132 0.000 1.018 235 I CA -1.541 59.749 61.300 -0.017 0.000 1.260 235 I CB 1.441 39.364 38.000 -0.129 0.000 1.390 235 I HN 0.402 nan 8.210 nan 0.000 0.475 236 P HA -0.085 nan 4.420 nan 0.000 0.231 236 P C 1.634 179.084 177.300 0.250 0.000 1.168 236 P CA 0.682 63.978 63.100 0.327 0.000 0.779 236 P CB 0.371 32.285 31.700 0.356 0.000 0.844 237 M N 1.486 121.192 119.600 0.177 0.000 2.151 237 M HA -0.136 4.344 4.480 0.000 0.000 0.256 237 M C -0.891 175.485 176.300 0.126 0.000 1.072 237 M CA 3.132 58.512 55.300 0.133 0.000 1.090 237 M CB -1.617 31.027 32.600 0.074 0.000 1.294 237 M HN -0.079 nan 8.290 nan 0.000 0.415 238 P HA -0.153 nan 4.420 nan 0.000 0.216 238 P C 1.740 179.163 177.300 0.205 0.000 1.153 238 P CA 1.526 64.708 63.100 0.137 0.000 0.848 238 P CB -0.372 31.385 31.700 0.096 0.000 0.787 239 L N -0.007 121.344 121.223 0.214 0.000 2.079 239 L HA -0.170 4.170 4.340 0.000 0.000 0.210 239 L C 2.107 179.004 176.870 0.044 0.000 1.081 239 L CA 1.550 56.503 54.840 0.188 0.000 0.752 239 L CB -1.041 41.188 42.059 0.282 0.000 0.896 239 L HN -0.040 nan 8.230 nan 0.000 0.433 240 D N -1.229 119.233 120.400 0.104 0.000 2.263 240 D HA -0.218 4.422 4.640 0.000 0.000 0.208 240 D C 1.714 177.802 176.300 -0.353 0.000 0.971 240 D CA 1.206 55.165 54.000 -0.069 0.000 0.867 240 D CB 0.079 41.019 40.800 0.233 0.000 0.929 240 D HN 0.422 nan 8.370 nan 0.000 0.492 241 Y N 0.713 120.897 120.300 -0.192 0.000 2.266 241 Y HA 0.088 4.638 4.550 0.000 0.000 0.294 241 Y C 2.158 177.931 175.900 -0.212 0.000 1.127 241 Y CA 0.565 58.561 58.100 -0.173 0.000 1.140 241 Y CB -0.192 38.335 38.460 0.113 0.000 1.071 241 Y HN -0.208 nan 8.280 nan 0.000 0.525 242 I N 0.307 120.887 120.570 0.017 0.000 2.127 242 I HA -0.353 3.817 4.170 0.000 0.000 0.241 242 I C 2.312 178.289 176.117 -0.234 0.000 1.075 242 I CA 1.638 62.885 61.300 -0.088 0.000 1.334 242 I CB -0.655 37.410 38.000 0.108 0.000 1.040 242 I HN 0.270 nan 8.210 nan 0.000 0.405 243 L N 0.821 121.906 121.223 -0.230 0.000 2.013 243 L HA -0.170 4.170 4.340 0.000 0.000 0.212 243 L C -0.115 176.615 176.870 -0.233 0.000 1.073 243 L CA 1.734 56.463 54.840 -0.184 0.000 0.753 243 L CB -2.253 39.755 42.059 -0.085 0.000 0.890 243 L HN 0.249 nan 8.230 nan 0.000 0.432 244 P HA -0.143 nan 4.420 nan 0.000 0.219 244 P C 1.148 178.324 177.300 -0.207 0.000 1.150 244 P CA 1.242 64.184 63.100 -0.264 0.000 0.814 244 P CB 0.019 31.369 31.700 -0.583 0.000 0.787 245 E N 0.347 120.316 120.200 -0.385 0.000 2.051 245 E HA -0.086 4.264 4.350 0.000 0.000 0.192 245 E C 2.321 178.817 176.600 -0.173 0.000 0.991 245 E CA 0.912 57.112 56.400 -0.332 0.000 0.799 245 E CB -0.888 28.510 29.700 -0.504 0.000 0.748 245 E HN 0.342 nan 8.360 nan 0.000 0.449 246 L N 0.316 121.452 121.223 -0.145 0.000 2.093 246 L HA -0.122 4.218 4.340 0.000 0.000 0.208 246 L C 2.584 179.429 176.870 -0.042 0.000 1.085 246 L CA 0.671 55.465 54.840 -0.078 0.000 0.755 246 L CB -0.427 41.596 42.059 -0.060 0.000 0.904 246 L HN 0.088 nan 8.230 nan 0.000 0.435 247 L N -0.354 120.857 121.223 -0.020 0.000 2.093 247 L HA -0.188 4.152 4.340 0.000 0.000 0.208 247 L C 2.599 179.483 176.870 0.024 0.000 1.085 247 L CA 1.226 56.079 54.840 0.022 0.000 0.755 247 L CB -0.378 41.732 42.059 0.086 0.000 0.904 247 L HN 0.187 nan 8.230 nan 0.000 0.435 248 K N -0.071 120.340 120.400 0.018 0.000 2.026 248 K HA -0.144 4.176 4.320 0.000 0.000 0.208 248 K C 1.964 178.573 176.600 0.014 0.000 1.048 248 K CA 1.424 57.725 56.287 0.024 0.000 0.929 248 K CB -0.092 32.413 32.500 0.008 0.000 0.713 248 K HN 0.241 nan 8.250 nan 0.000 0.439 249 N N 0.756 119.450 118.700 -0.010 0.000 2.084 249 N HA -0.161 4.579 4.740 0.000 0.000 0.190 249 N C 1.668 177.170 175.510 -0.013 0.000 1.030 249 N CA 1.535 54.579 53.050 -0.009 0.000 0.849 249 N CB -0.428 38.045 38.487 -0.023 0.000 1.012 249 N HN 0.198 nan 8.380 nan 0.000 0.423 250 A N 1.151 123.958 122.820 -0.021 0.000 1.898 250 A HA -0.055 4.265 4.320 0.000 0.000 0.216 250 A C 2.279 179.838 177.584 -0.042 0.000 1.181 250 A CA 1.198 53.216 52.037 -0.032 0.000 0.620 250 A CB -0.405 18.574 19.000 -0.035 0.000 0.819 250 A HN 0.186 nan 8.150 nan 0.000 0.442 251 M N -1.409 118.175 119.600 -0.027 0.000 2.132 251 M HA -0.103 4.377 4.480 0.000 0.000 0.263 251 M C 2.415 178.669 176.300 -0.078 0.000 1.065 251 M CA 1.846 57.120 55.300 -0.043 0.000 1.122 251 M CB -0.412 32.190 32.600 0.003 0.000 1.365 251 M HN 0.504 nan 8.290 nan 0.000 0.411 252 R N 0.898 121.385 120.500 -0.023 0.000 2.073 252 R HA -0.119 4.221 4.340 0.000 0.000 0.234 252 R C 2.231 178.466 176.300 -0.107 0.000 1.134 252 R CA 1.811 57.891 56.100 -0.033 0.000 0.952 252 R CB -0.335 30.009 30.300 0.074 0.000 0.850 252 R HN 0.327 nan 8.270 nan 0.000 0.433 253 A N -0.145 122.640 122.820 -0.058 0.000 1.940 253 A HA -0.144 4.176 4.320 0.000 0.000 0.219 253 A C 2.156 179.703 177.584 -0.061 0.000 1.176 253 A CA 2.054 54.062 52.037 -0.048 0.000 0.631 253 A CB -0.848 18.137 19.000 -0.026 0.000 0.814 253 A HN 0.505 nan 8.150 nan 0.000 0.446 254 T N -0.044 114.451 114.554 -0.100 0.000 2.737 254 T HA -0.119 4.231 4.350 0.000 0.000 0.265 254 T C 2.014 176.612 174.700 -0.169 0.000 1.038 254 T CA 1.606 63.625 62.100 -0.135 0.000 1.144 254 T CB -0.243 68.504 68.868 -0.202 0.000 0.866 254 T HN 0.293 nan 8.240 nan 0.000 0.434 255 M N 1.103 120.516 119.600 -0.312 0.000 2.067 255 M HA -0.025 4.455 4.480 0.000 0.000 0.260 255 M C 2.291 178.383 176.300 -0.347 0.000 1.069 255 M CA 1.482 56.490 55.300 -0.487 0.000 1.117 255 M CB -1.348 30.538 32.600 -1.190 0.000 1.334 255 M HN 0.119 nan 8.290 nan 0.000 0.407 256 E N 0.704 120.719 120.200 -0.308 0.000 2.267 256 E HA -0.107 4.243 4.350 0.000 0.000 0.197 256 E C 1.653 178.222 176.600 -0.051 0.000 0.998 256 E CA 1.369 57.694 56.400 -0.124 0.000 0.830 256 E CB -0.153 29.510 29.700 -0.062 0.000 0.751 256 E HN 0.555 nan 8.360 nan 0.000 0.491 257 S N -1.745 113.955 115.700 0.000 0.000 2.554 257 S HA 0.105 4.575 4.470 0.000 0.000 0.226 257 S C 0.085 174.612 174.600 -0.123 0.000 0.980 257 S CA -0.410 57.782 58.200 -0.013 0.000 0.939 257 S CB 0.017 63.231 63.200 0.023 0.000 0.832 257 S HN 0.172 nan 8.310 nan 0.000 0.486 258 H N 0.651 119.646 119.070 -0.125 0.000 2.790 258 H HA 0.458 5.014 4.556 -0.000 0.000 0.232 258 H C 0.820 176.070 175.328 -0.129 0.000 1.313 258 H CA -0.517 55.453 56.048 -0.130 0.000 1.011 258 H CB -0.045 29.623 29.762 -0.157 0.000 2.105 258 H HN 0.167 nan 8.280 nan 0.000 0.580 259 L N -0.205 121.001 121.223 -0.029 0.000 2.261 259 L HA -0.158 4.182 4.340 0.000 0.000 0.216 259 L C 1.101 177.964 176.870 -0.012 0.000 1.114 259 L CA 1.183 56.015 54.840 -0.014 0.000 0.777 259 L CB 0.058 42.114 42.059 -0.005 0.000 0.910 259 L HN 0.399 nan 8.230 nan 0.000 0.440 260 D N -0.821 119.559 120.400 -0.033 0.000 2.289 260 D HA -0.045 4.595 4.640 0.000 0.000 0.207 260 D C 1.218 177.496 176.300 -0.037 0.000 0.966 260 D CA 1.248 55.242 54.000 -0.011 0.000 0.868 260 D CB 0.223 41.013 40.800 -0.017 0.000 0.943 260 D HN 0.350 nan 8.370 nan 0.000 0.514 261 T N -1.800 112.644 114.554 -0.183 0.000 3.658 261 T HA 0.222 4.572 4.350 0.000 0.000 0.245 261 T C -2.211 172.081 174.700 -0.680 0.000 1.292 261 T CA -1.302 60.412 62.100 -0.644 0.000 1.598 261 T CB 1.721 70.250 68.868 -0.566 0.000 0.861 261 T HN -0.201 nan 8.240 nan 0.000 0.663 262 P HA -0.151 nan 4.420 nan 0.000 0.221 262 P C 1.024 178.208 177.300 -0.194 0.000 1.145 262 P CA 0.999 63.992 63.100 -0.177 0.000 0.795 262 P CB -0.324 31.379 31.700 0.005 0.000 0.775 263 Y N -1.871 118.440 120.300 0.017 0.000 2.546 263 Y HA 0.353 4.903 4.550 0.000 0.000 0.287 263 Y C 0.467 176.367 175.900 0.001 0.000 1.158 263 Y CA -0.647 57.459 58.100 0.009 0.000 1.307 263 Y CB -0.819 37.647 38.460 0.011 0.000 1.036 263 Y HN -0.148 nan 8.280 nan 0.000 0.532 264 N N 1.104 119.574 118.700 -0.384 0.000 2.594 264 N HA 0.357 5.097 4.740 0.000 0.000 0.280 264 N C -1.715 173.671 175.510 -0.207 0.000 1.156 264 N CA -0.549 52.397 53.050 -0.173 0.000 0.831 264 N CB 1.617 40.056 38.487 -0.080 0.000 1.379 264 N HN 0.150 nan 8.380 nan 0.000 0.536 265 V N 1.272 121.072 119.914 -0.192 0.000 3.001 265 V HA 0.844 4.964 4.120 0.000 0.000 0.314 265 V C -2.392 173.552 176.094 -0.251 0.000 1.099 265 V CA -1.912 60.201 62.300 -0.311 0.000 0.989 265 V CB 1.758 33.355 31.823 -0.377 0.000 1.040 265 V HN 0.430 nan 8.190 nan 0.000 0.434 266 P HA 0.280 nan 4.420 nan 0.000 0.275 266 P C -0.671 176.542 177.300 -0.146 0.000 1.227 266 P CA 0.067 63.063 63.100 -0.173 0.000 0.781 266 P CB 0.493 32.113 31.700 -0.133 0.000 0.906 267 D N 0.797 121.143 120.400 -0.090 0.000 2.406 267 D HA 0.058 4.698 4.640 0.000 0.000 0.234 267 D C 0.181 176.439 176.300 -0.070 0.000 1.196 267 D CA 0.246 54.205 54.000 -0.069 0.000 0.881 267 D CB 0.359 41.132 40.800 -0.045 0.000 1.205 267 D HN 0.010 nan 8.370 nan 0.000 0.453 268 V N 1.543 121.422 119.914 -0.058 0.000 2.532 268 V HA 0.363 4.483 4.120 0.000 0.000 0.295 268 V C 0.147 176.215 176.094 -0.043 0.000 1.041 268 V CA -0.621 61.648 62.300 -0.053 0.000 0.926 268 V CB 1.939 33.736 31.823 -0.043 0.000 0.992 268 V HN 0.223 nan 8.190 nan 0.000 0.457 269 V N 5.971 125.856 119.914 -0.048 0.000 2.531 269 V HA 0.533 4.653 4.120 0.000 0.000 0.301 269 V C -0.380 175.681 176.094 -0.055 0.000 1.034 269 V CA -0.396 61.877 62.300 -0.045 0.000 0.865 269 V CB 1.764 33.560 31.823 -0.045 0.000 0.995 269 V HN 0.638 nan 8.190 nan 0.000 0.424 270 I N 3.480 124.025 120.570 -0.042 0.000 2.433 270 I HA 0.530 4.700 4.170 0.000 0.000 0.292 270 I C -0.147 175.945 176.117 -0.042 0.000 1.001 270 I CA -0.221 61.052 61.300 -0.046 0.000 1.119 270 I CB 2.357 40.345 38.000 -0.020 0.000 1.289 270 I HN 0.513 nan 8.210 nan 0.000 0.438 271 T N 6.709 121.229 114.554 -0.057 0.000 2.807 271 T HA 0.591 4.941 4.350 0.000 0.000 0.279 271 T C -0.230 174.450 174.700 -0.034 0.000 0.993 271 T CA -0.367 61.703 62.100 -0.050 0.000 0.970 271 T CB 1.437 70.268 68.868 -0.061 0.000 0.950 271 T HN 0.258 nan 8.240 nan 0.000 0.441 272 I N 2.632 123.190 120.570 -0.021 0.000 2.336 272 I HA 0.638 4.808 4.170 0.000 0.000 0.292 272 I C 0.132 176.245 176.117 -0.007 0.000 0.991 272 I CA -0.801 60.511 61.300 0.019 0.000 1.227 272 I CB 1.340 39.381 38.000 0.069 0.000 1.366 272 I HN 0.660 nan 8.210 nan 0.000 0.466 273 A N 5.110 127.955 122.820 0.042 0.000 2.335 273 A HA 0.609 4.929 4.320 0.000 0.000 0.304 273 A C -0.883 176.839 177.584 0.229 0.000 1.118 273 A CA -0.564 51.515 52.037 0.069 0.000 0.757 273 A CB 0.953 19.967 19.000 0.024 0.000 1.188 273 A HN 0.680 nan 8.150 nan 0.000 0.460 274 N N 2.169 121.190 118.700 0.536 0.000 2.443 274 N HA 0.506 5.246 4.740 0.000 0.000 0.269 274 N C -0.566 175.012 175.510 0.112 0.000 0.985 274 N CA -0.412 52.772 53.050 0.224 0.000 0.921 274 N CB 0.914 39.504 38.487 0.171 0.000 1.195 274 N HN 0.823 nan 8.380 nan 0.000 0.492 275 N N 1.143 119.902 118.700 0.097 0.000 3.167 275 N HA 0.420 5.160 4.740 0.000 0.000 0.323 275 N C -0.220 175.301 175.510 0.019 0.000 1.478 275 N CA -0.660 52.417 53.050 0.044 0.000 0.753 275 N CB 0.605 39.131 38.487 0.065 0.000 1.721 275 N HN 0.085 nan 8.380 nan 0.000 0.618 276 D N -0.824 119.570 120.400 -0.011 0.000 2.219 276 D HA -0.033 4.607 4.640 0.000 0.000 0.205 276 D C 1.536 177.865 176.300 0.049 0.000 0.970 276 D CA 0.859 54.834 54.000 -0.041 0.000 0.851 276 D CB 0.049 40.825 40.800 -0.039 0.000 0.943 276 D HN 0.301 nan 8.370 nan 0.000 0.488 277 V N 0.941 120.907 119.914 0.086 0.000 2.374 277 V HA -0.035 4.085 4.120 0.000 0.000 0.241 277 V C 0.609 176.781 176.094 0.129 0.000 1.034 277 V CA 1.257 63.612 62.300 0.092 0.000 1.037 277 V CB -0.153 31.696 31.823 0.042 0.000 0.682 277 V HN 0.194 nan 8.190 nan 0.000 0.463 278 D N -1.801 118.641 120.400 0.070 0.000 2.652 278 D HA 0.354 4.994 4.640 0.000 0.000 0.285 278 D C -1.072 175.058 176.300 -0.284 0.000 1.173 278 D CA -0.613 53.309 54.000 -0.129 0.000 0.981 278 D CB 1.852 42.618 40.800 -0.058 0.000 1.440 278 D HN 0.047 nan 8.370 nan 0.000 0.485 279 L N 0.365 121.351 121.223 -0.396 0.000 2.313 279 L HA 0.561 4.901 4.340 0.000 0.000 0.283 279 L C -1.288 175.530 176.870 -0.088 0.000 1.013 279 L CA -0.836 53.819 54.840 -0.307 0.000 0.816 279 L CB 0.827 42.633 42.059 -0.420 0.000 1.236 279 L HN 0.411 nan 8.230 nan 0.000 0.419 280 I N 5.673 126.237 120.570 -0.010 0.000 2.433 280 I HA 0.426 4.596 4.170 0.000 0.000 0.292 280 I C -0.394 175.749 176.117 0.043 0.000 1.001 280 I CA -0.127 61.197 61.300 0.041 0.000 1.119 280 I CB 2.050 40.095 38.000 0.075 0.000 1.289 280 I HN 0.397 nan 8.210 nan 0.000 0.438 281 I N 5.855 126.451 120.570 0.044 0.000 2.439 281 I HA 0.429 4.599 4.170 0.000 0.000 0.283 281 I C -0.256 175.842 176.117 -0.031 0.000 1.023 281 I CA -0.612 60.697 61.300 0.014 0.000 1.100 281 I CB 1.432 39.447 38.000 0.025 0.000 1.238 281 I HN 0.536 nan 8.210 nan 0.000 0.445 282 R N 7.592 128.032 120.500 -0.099 0.000 2.294 282 R HA 0.637 4.977 4.340 0.000 0.000 0.319 282 R C -1.260 174.906 176.300 -0.223 0.000 0.984 282 R CA -0.464 55.464 56.100 -0.287 0.000 0.861 282 R CB 1.059 31.099 30.300 -0.434 0.000 1.104 282 R HN 0.619 nan 8.270 nan 0.000 0.451 283 I N 3.860 124.292 120.570 -0.230 0.000 2.359 283 I HA 0.199 4.369 4.170 0.000 0.000 0.284 283 I C -0.576 175.445 176.117 -0.159 0.000 1.018 283 I CA -0.477 60.736 61.300 -0.144 0.000 1.173 283 I CB 1.896 39.842 38.000 -0.089 0.000 1.326 283 I HN 0.564 nan 8.210 nan 0.000 0.462 284 S N 4.673 120.292 115.700 -0.136 0.000 2.451 284 S HA 0.496 4.966 4.470 0.000 0.000 0.301 284 S C -0.632 173.924 174.600 -0.074 0.000 1.116 284 S CA -0.855 57.278 58.200 -0.111 0.000 1.093 284 S CB 1.412 64.550 63.200 -0.103 0.000 1.017 284 S HN 0.695 nan 8.310 nan 0.000 0.482 285 D N 0.573 120.936 120.400 -0.061 0.000 2.450 285 D HA 0.488 5.128 4.640 0.000 0.000 0.238 285 D C -0.256 176.021 176.300 -0.038 0.000 1.020 285 D CA -1.055 52.913 54.000 -0.054 0.000 1.010 285 D CB 0.812 41.581 40.800 -0.053 0.000 1.342 285 D HN 0.086 nan 8.370 nan 0.000 0.530 286 R N 0.393 120.871 120.500 -0.037 0.000 2.997 286 R HA 0.373 4.713 4.340 0.000 0.000 0.358 286 R C 0.447 176.779 176.300 0.054 0.000 1.191 286 R CA -0.355 55.747 56.100 0.003 0.000 1.113 286 R CB 0.773 31.075 30.300 0.004 0.000 1.433 286 R HN 0.704 nan 8.270 nan 0.000 0.584 287 G N -0.695 108.119 108.800 0.025 0.000 3.518 287 G HA2 0.317 4.277 3.960 0.000 0.000 0.273 287 G HA3 0.317 4.277 3.960 0.000 0.000 0.273 287 G C 0.950 175.875 174.900 0.041 0.000 1.199 287 G CA 0.304 45.436 45.100 0.053 0.000 0.899 287 G HN 0.456 nan 8.290 nan 0.000 0.533 288 G N -1.192 107.627 108.800 0.033 0.000 2.217 288 G HA2 0.220 4.180 3.960 0.000 0.000 0.246 288 G HA3 0.220 4.180 3.960 0.000 0.000 0.246 288 G C 1.067 175.963 174.900 -0.007 0.000 0.990 288 G CA 0.602 45.705 45.100 0.004 0.000 0.627 288 G HN 2.217 nan 8.290 nan 0.000 0.522 289 G N -0.897 107.897 108.800 -0.010 0.000 2.756 289 G HA2 0.106 4.066 3.960 0.000 0.000 0.678 289 G HA3 0.106 4.066 3.960 0.000 0.000 0.678 289 G C -0.325 174.560 174.900 -0.025 0.000 1.349 289 G CA -0.217 44.869 45.100 -0.024 0.000 0.847 289 G HN 1.288 nan 8.290 nan 0.000 0.548 290 I N 1.609 122.155 120.570 -0.040 0.000 2.328 290 I HA 0.540 4.710 4.170 0.000 0.000 0.287 290 I C 1.176 177.254 176.117 -0.065 0.000 1.012 290 I CA -0.268 61.017 61.300 -0.025 0.000 1.195 290 I CB 1.286 39.279 38.000 -0.013 0.000 1.350 290 I HN 1.030 nan 8.210 nan 0.000 0.464 291 A N 5.636 128.442 122.820 -0.023 0.000 2.587 291 A HA -0.047 4.273 4.320 0.000 0.000 0.233 291 A C 1.297 178.867 177.584 -0.024 0.000 1.049 291 A CA 0.302 52.330 52.037 -0.014 0.000 0.754 291 A CB -0.046 18.981 19.000 0.045 0.000 0.977 291 A HN 0.809 nan 8.150 nan 0.000 0.509 292 H N 2.189 121.264 119.070 0.009 0.000 2.426 292 H HA -0.161 4.395 4.556 0.000 0.000 0.298 292 H C 1.933 177.256 175.328 -0.009 0.000 1.107 292 H CA 2.118 58.165 56.048 -0.002 0.000 1.298 292 H CB 0.128 29.889 29.762 -0.003 0.000 1.377 292 H HN 0.896 nan 8.280 nan 0.000 0.519 293 K N 0.610 121.082 120.400 0.120 0.000 2.439 293 K HA -0.077 4.243 4.320 0.000 0.000 0.197 293 K C 0.415 177.023 176.600 0.014 0.000 1.041 293 K CA 1.535 57.856 56.287 0.058 0.000 0.970 293 K CB 0.380 32.914 32.500 0.057 0.000 0.773 293 K HN 0.130 nan 8.250 nan 0.000 0.479 294 D N 0.707 121.117 120.400 0.017 0.000 2.454 294 D HA 0.068 4.708 4.640 0.000 0.000 0.219 294 D C 1.826 178.075 176.300 -0.085 0.000 1.081 294 D CA -0.074 53.911 54.000 -0.026 0.000 0.867 294 D CB 0.071 40.967 40.800 0.159 0.000 1.054 294 D HN 0.072 nan 8.370 nan 0.000 0.500 295 L N 0.969 122.167 121.223 -0.043 0.000 2.085 295 L HA -0.268 4.072 4.340 0.000 0.000 0.218 295 L C 1.105 177.926 176.870 -0.081 0.000 1.080 295 L CA 1.739 56.548 54.840 -0.050 0.000 0.776 295 L CB -0.151 41.884 42.059 -0.040 0.000 0.891 295 L HN -0.055 nan 8.230 nan 0.000 0.437 296 D N -1.873 118.461 120.400 -0.110 0.000 2.340 296 D HA -0.036 4.604 4.640 0.000 0.000 0.220 296 D C 1.985 178.155 176.300 -0.216 0.000 1.039 296 D CA 0.320 54.245 54.000 -0.126 0.000 0.866 296 D CB 0.265 41.007 40.800 -0.097 0.000 0.913 296 D HN 0.199 nan 8.370 nan 0.000 0.523 297 R N -0.335 119.936 120.500 -0.382 0.000 2.250 297 R HA 0.043 4.383 4.340 0.000 0.000 0.194 297 R C 2.143 178.162 176.300 -0.469 0.000 0.927 297 R CA 0.285 55.982 56.100 -0.671 0.000 1.052 297 R CB 0.221 29.639 30.300 -1.470 0.000 1.055 297 R HN 0.144 nan 8.270 nan 0.000 0.537 298 V N -0.790 119.025 119.914 -0.165 0.000 2.660 298 V HA -0.192 3.928 4.120 0.000 0.000 0.257 298 V C 1.581 177.735 176.094 0.099 0.000 1.088 298 V CA 1.579 64.019 62.300 0.233 0.000 1.106 298 V CB -0.369 31.555 31.823 0.169 0.000 0.686 298 V HN 0.186 nan 8.190 nan 0.000 0.481 299 M N 0.511 120.092 119.600 -0.032 0.000 2.494 299 M HA 0.338 4.818 4.480 0.000 0.000 0.232 299 M C -0.157 176.034 176.300 -0.181 0.000 1.137 299 M CA -0.158 55.075 55.300 -0.112 0.000 1.012 299 M CB -0.823 31.714 32.600 -0.105 0.000 1.567 299 M HN 0.413 nan 8.290 nan 0.000 0.486 300 D N -0.077 120.273 120.400 -0.084 0.000 2.210 300 D HA 0.232 4.872 4.640 0.000 0.000 0.249 300 D C -0.472 175.808 176.300 -0.033 0.000 1.078 300 D CA -0.203 53.768 54.000 -0.049 0.000 0.875 300 D CB 0.790 41.620 40.800 0.050 0.000 1.175 300 D HN 0.069 nan 8.370 nan 0.000 0.440 301 Y N 0.560 120.806 120.300 -0.090 0.000 2.578 301 Y HA -0.006 4.544 4.550 0.000 0.000 0.339 301 Y C 1.455 177.425 175.900 0.116 0.000 1.231 301 Y CA 0.842 58.764 58.100 -0.297 0.000 1.461 301 Y CB 0.343 38.448 38.460 -0.592 0.000 1.323 301 Y HN 0.668 nan 8.280 nan 0.000 0.590 302 H N -1.264 118.079 119.070 0.455 0.000 4.646 302 H HA -0.286 4.270 4.556 0.000 0.000 0.103 302 H C -0.062 175.452 175.328 0.311 0.000 0.618 302 H CA 0.837 57.163 56.048 0.463 0.000 1.198 302 H CB -1.541 28.447 29.762 0.376 0.000 0.575 302 H HN 0.496 nan 8.280 nan 0.000 0.644 303 F N 2.346 122.445 119.950 0.248 0.000 2.529 303 F HA 0.405 4.932 4.527 0.000 0.000 0.365 303 F C 0.717 176.603 175.800 0.143 0.000 1.102 303 F CA 1.404 59.498 58.000 0.156 0.000 1.271 303 F CB 0.815 39.861 39.000 0.078 0.000 1.120 303 F HN 0.146 nan 8.300 nan 0.000 0.579 304 T N 3.316 117.239 114.554 -1.051 0.000 2.840 304 T HA 0.254 4.604 4.350 0.000 0.000 0.317 304 T C 0.012 174.218 174.700 -0.823 0.000 1.401 304 T CA -0.318 61.341 62.100 -0.735 0.000 1.028 304 T CB 1.586 70.346 68.868 -0.179 0.000 1.317 304 T HN 0.576 nan 8.240 nan 0.000 0.495 305 T N 1.462 115.721 114.554 -0.493 0.000 3.023 305 T HA 0.568 4.918 4.350 0.000 0.000 0.253 305 T C 0.743 175.305 174.700 -0.229 0.000 1.038 305 T CA 0.531 62.458 62.100 -0.289 0.000 0.962 305 T CB -0.191 68.589 68.868 -0.147 0.000 1.018 305 T HN 0.837 nan 8.240 nan 0.000 0.521 333 M N -0.808 118.831 119.600 0.065 0.000 2.938 333 M HA -0.291 4.189 4.480 0.000 0.000 0.190 333 M C 1.325 177.633 176.300 0.014 0.000 0.627 333 M CA 2.054 57.375 55.300 0.036 0.000 0.728 333 M CB -1.233 31.405 32.600 0.063 0.000 2.616 333 M HN 0.239 nan 8.290 nan 0.000 0.281 334 H N 0.680 119.743 119.070 -0.012 0.000 2.390 334 H HA 0.294 4.850 4.556 0.000 0.000 0.298 334 H C 1.407 176.675 175.328 -0.100 0.000 1.106 334 H CA 3.093 59.117 56.048 -0.041 0.000 1.297 334 H CB -0.687 29.059 29.762 -0.027 0.000 1.375 334 H HN 1.269 nan 8.280 nan 0.000 0.509 335 G N 0.918 109.098 108.800 -1.035 0.000 2.893 335 G HA2 -0.159 3.801 3.960 0.000 0.000 0.222 335 G HA3 -0.159 3.801 3.960 0.000 0.000 0.222 335 G C -0.128 174.256 174.900 -0.859 0.000 1.345 335 G CA 0.392 44.987 45.100 -0.842 0.000 1.129 335 G HN 0.725 nan 8.290 nan 0.000 0.560 336 F N -0.756 118.999 119.950 -0.325 0.000 2.496 336 F HA 0.580 5.107 4.527 0.000 0.000 0.373 336 F C 1.092 177.012 175.800 0.201 0.000 1.379 336 F CA 0.283 58.270 58.000 -0.021 0.000 1.066 336 F CB 0.349 39.297 39.000 -0.086 0.000 1.338 336 F HN 2.125 nan 8.300 nan 0.000 0.505 337 G N 0.380 109.318 108.800 0.229 0.000 2.198 337 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 337 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 337 G C 0.142 175.228 174.900 0.310 0.000 1.025 337 G CA 0.789 46.039 45.100 0.250 0.000 0.769 337 G HN 0.422 nan 8.290 nan 0.000 0.507 338 F N 0.297 120.179 119.950 -0.113 0.000 2.694 338 F HA 0.311 4.838 4.527 -0.000 0.000 0.292 338 F C 2.524 178.273 175.800 -0.084 0.000 1.121 338 F CA 0.645 58.632 58.000 -0.022 0.000 1.352 338 F CB -0.346 38.699 39.000 0.075 0.000 1.107 338 F HN 0.178 nan 8.300 nan 0.000 0.597 339 G N 1.071 109.856 108.800 -0.024 0.000 2.599 339 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 339 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 339 G C 1.828 176.678 174.900 -0.084 0.000 1.193 339 G CA 1.352 46.399 45.100 -0.089 0.000 0.778 339 G HN 0.308 nan 8.290 nan 0.000 0.589 340 L N 1.394 122.557 121.223 -0.100 0.000 2.005 340 L HA -0.024 4.316 4.340 0.000 0.000 0.207 340 L C 0.434 177.191 176.870 -0.189 0.000 1.072 340 L CA 1.313 56.087 54.840 -0.110 0.000 0.744 340 L CB -1.041 40.973 42.059 -0.075 0.000 0.895 340 L HN 0.246 nan 8.230 nan 0.000 0.433 341 P HA -0.127 nan 4.420 nan 0.000 0.218 341 P C 1.419 178.430 177.300 -0.481 0.000 1.149 341 P CA 1.491 64.224 63.100 -0.611 0.000 0.817 341 P CB -0.074 30.826 31.700 -1.332 0.000 0.785 342 T N -0.117 114.243 114.554 -0.323 0.000 2.737 342 T HA -0.067 4.283 4.350 0.000 0.000 0.265 342 T C 2.179 176.660 174.700 -0.364 0.000 1.038 342 T CA 1.714 63.645 62.100 -0.282 0.000 1.144 342 T CB -0.776 67.972 68.868 -0.199 0.000 0.866 342 T HN 0.136 nan 8.240 nan 0.000 0.434 343 S N 1.018 116.659 115.700 -0.098 0.000 2.370 343 S HA -0.132 4.338 4.470 0.000 0.000 0.226 343 S C 2.106 176.726 174.600 0.033 0.000 1.033 343 S CA 1.339 59.551 58.200 0.020 0.000 1.011 343 S CB -0.250 62.972 63.200 0.037 0.000 0.852 343 S HN 0.402 nan 8.310 nan 0.000 0.457 344 R N 1.474 121.961 120.500 -0.023 0.000 2.096 344 R HA 0.003 4.343 4.340 0.000 0.000 0.235 344 R C 2.231 178.564 176.300 0.055 0.000 1.127 344 R CA 1.353 57.460 56.100 0.012 0.000 0.968 344 R CB -0.571 29.709 30.300 -0.034 0.000 0.861 344 R HN 0.338 nan 8.270 nan 0.000 0.440 345 A N -0.006 122.831 122.820 0.029 0.000 1.877 345 A HA -0.162 4.158 4.320 0.000 0.000 0.216 345 A C 2.084 179.831 177.584 0.271 0.000 1.186 345 A CA 1.404 53.509 52.037 0.114 0.000 0.620 345 A CB -1.048 18.008 19.000 0.093 0.000 0.822 345 A HN 0.554 nan 8.150 nan 0.000 0.443 346 Y N -0.348 119.986 120.300 0.056 0.000 2.081 346 Y HA -0.285 4.265 4.550 0.000 0.000 0.280 346 Y C 3.072 179.059 175.900 0.144 0.000 1.163 346 Y CA 0.611 58.767 58.100 0.094 0.000 1.135 346 Y CB -0.303 38.199 38.460 0.069 0.000 0.970 346 Y HN 0.412 nan 8.280 nan 0.000 0.498 347 A N 0.442 123.431 122.820 0.282 0.000 1.902 347 A HA -0.216 4.104 4.320 0.000 0.000 0.217 347 A C 1.927 179.599 177.584 0.145 0.000 1.181 347 A CA 1.895 54.042 52.037 0.184 0.000 0.623 347 A CB -0.621 18.462 19.000 0.139 0.000 0.818 347 A HN 0.531 nan 8.150 nan 0.000 0.443 348 E N -1.726 118.563 120.200 0.148 0.000 2.150 348 E HA -0.183 4.167 4.350 0.000 0.000 0.193 348 E C 1.855 178.543 176.600 0.146 0.000 0.985 348 E CA 1.212 57.682 56.400 0.116 0.000 0.814 348 E CB -0.319 29.441 29.700 0.100 0.000 0.752 348 E HN 0.779 nan 8.360 nan 0.000 0.466 349 Y N 1.684 122.016 120.300 0.054 0.000 2.181 349 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 349 Y C 1.815 177.716 175.900 0.002 0.000 1.146 349 Y CA 1.276 59.391 58.100 0.025 0.000 1.164 349 Y CB -0.152 38.324 38.460 0.027 0.000 0.982 349 Y HN -0.070 nan 8.280 nan 0.000 0.515 350 L N -0.612 120.613 121.223 0.003 0.000 2.610 350 L HA 0.121 4.461 4.340 0.000 0.000 0.232 350 L C 1.716 178.530 176.870 -0.092 0.000 1.149 350 L CA 0.865 55.630 54.840 -0.124 0.000 0.872 350 L CB -0.703 41.333 42.059 -0.039 0.000 0.992 350 L HN 0.543 nan 8.230 nan 0.000 0.447 351 G N -0.667 108.107 108.800 -0.043 0.000 2.163 351 G HA2 -0.178 3.782 3.960 0.000 0.000 0.213 351 G HA3 -0.178 3.782 3.960 0.000 0.000 0.213 351 G C 0.372 175.275 174.900 0.005 0.000 0.991 351 G CA -0.228 44.855 45.100 -0.029 0.000 0.653 351 G HN 0.508 nan 8.290 nan 0.000 0.518 352 G N -0.612 108.206 108.800 0.030 0.000 3.039 352 G HA2 0.973 4.933 3.960 0.000 0.000 0.159 352 G HA3 0.973 4.933 3.960 0.000 0.000 0.159 352 G C 0.067 174.999 174.900 0.052 0.000 1.284 352 G CA 0.659 45.785 45.100 0.043 0.000 0.996 352 G HN 1.791 nan 8.290 nan 0.000 0.592 353 S N -2.100 113.637 115.700 0.061 0.000 2.636 353 S HA 0.632 5.102 4.470 0.000 0.000 0.268 353 S C -1.917 172.725 174.600 0.071 0.000 1.159 353 S CA -0.648 57.588 58.200 0.058 0.000 0.815 353 S CB 1.767 64.990 63.200 0.038 0.000 1.130 353 S HN 1.300 nan 8.310 nan 0.000 0.471 354 L N 0.881 122.142 121.223 0.062 0.000 2.482 354 L HA 0.613 4.953 4.340 0.000 0.000 0.269 354 L C -1.318 175.588 176.870 0.060 0.000 0.967 354 L CA 0.055 54.936 54.840 0.068 0.000 0.851 354 L CB 1.652 43.742 42.059 0.051 0.000 1.242 354 L HN 0.893 nan 8.230 nan 0.000 0.404 355 Q N 4.676 124.533 119.800 0.095 0.000 2.377 355 Q HA 0.715 5.055 4.340 0.000 0.000 0.271 355 Q C -1.483 174.601 176.000 0.140 0.000 1.077 355 Q CA -0.784 55.067 55.803 0.081 0.000 0.820 355 Q CB 2.976 31.733 28.738 0.031 0.000 1.347 355 Q HN 0.592 nan 8.270 nan 0.000 0.444 356 L N 1.713 122.990 121.223 0.090 0.000 2.334 356 L HA 0.481 4.822 4.340 0.000 0.000 0.276 356 L C -0.449 176.479 176.870 0.096 0.000 1.014 356 L CA -0.881 54.016 54.840 0.094 0.000 0.815 356 L CB 1.488 43.570 42.059 0.038 0.000 1.268 356 L HN 0.351 nan 8.230 nan 0.000 0.428 357 Q N 2.148 122.025 119.800 0.129 0.000 2.320 357 Q HA 0.319 4.659 4.340 0.000 0.000 0.268 357 Q C -0.980 175.048 176.000 0.047 0.000 1.023 357 Q CA -0.192 55.670 55.803 0.098 0.000 0.744 357 Q CB 2.356 31.203 28.738 0.181 0.000 1.246 357 Q HN 0.593 nan 8.270 nan 0.000 0.462 358 S N 3.029 118.728 115.700 -0.001 0.000 2.457 358 S HA 0.538 5.008 4.470 0.000 0.000 0.289 358 S C -0.578 173.995 174.600 -0.046 0.000 1.163 358 S CA -0.471 57.706 58.200 -0.038 0.000 1.078 358 S CB 0.204 63.349 63.200 -0.091 0.000 0.987 358 S HN 0.406 nan 8.310 nan 0.000 0.482 359 L N 5.354 126.559 121.223 -0.030 0.000 2.426 359 L HA 0.406 4.746 4.340 0.000 0.000 0.255 359 L C -0.026 176.827 176.870 -0.029 0.000 1.080 359 L CA -0.232 54.597 54.840 -0.019 0.000 0.960 359 L CB 0.827 42.887 42.059 0.001 0.000 1.326 359 L HN 0.617 nan 8.230 nan 0.000 0.441 360 Q N 1.764 121.528 119.800 -0.059 0.000 2.247 360 Q HA 0.399 4.739 4.340 0.000 0.000 0.288 360 Q C 1.332 177.332 176.000 0.001 0.000 1.079 360 Q CA 1.306 57.082 55.803 -0.046 0.000 0.932 360 Q CB 0.352 29.044 28.738 -0.076 0.000 1.133 360 Q HN 0.775 nan 8.270 nan 0.000 0.377 361 G N 1.880 110.679 108.800 -0.002 0.000 2.195 361 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 361 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 361 G C 0.370 175.268 174.900 -0.003 0.000 0.990 361 G CA 0.060 45.160 45.100 0.000 0.000 0.639 361 G HN 0.504 nan 8.290 nan 0.000 0.514 362 I N -0.376 120.193 120.570 -0.000 0.000 3.878 362 I HA 0.511 4.681 4.170 0.000 0.000 0.273 362 I C 1.379 177.502 176.117 0.011 0.000 1.165 362 I CA 1.745 63.048 61.300 0.006 0.000 1.360 362 I CB 0.248 38.252 38.000 0.007 0.000 1.539 362 I HN 0.825 nan 8.210 nan 0.000 0.447 363 G N 0.329 109.129 108.800 0.000 0.000 2.325 363 G HA2 0.435 4.395 3.960 0.000 0.000 0.295 363 G HA3 0.435 4.395 3.960 0.000 0.000 0.295 363 G C -1.504 173.388 174.900 -0.013 0.000 1.274 363 G CA -0.232 44.865 45.100 -0.004 0.000 0.857 363 G HN -0.074 nan 8.290 nan 0.000 0.499 364 T N 1.074 115.617 114.554 -0.019 0.000 2.912 364 T HA 0.626 4.976 4.350 0.000 0.000 0.299 364 T C -1.866 172.813 174.700 -0.035 0.000 1.052 364 T CA -0.647 61.443 62.100 -0.018 0.000 0.996 364 T CB 1.994 70.851 68.868 -0.018 0.000 1.070 364 T HN 0.436 nan 8.240 nan 0.000 0.465 365 D N 1.892 122.280 120.400 -0.021 0.000 2.308 365 D HA 0.519 5.159 4.640 0.000 0.000 0.242 365 D C -0.671 175.574 176.300 -0.092 0.000 1.059 365 D CA -0.293 53.641 54.000 -0.109 0.000 0.830 365 D CB 2.156 42.892 40.800 -0.106 0.000 1.161 365 D HN 0.176 nan 8.370 nan 0.000 0.494 366 V N 2.947 122.746 119.914 -0.192 0.000 2.417 366 V HA 0.275 4.395 4.120 0.000 0.000 0.291 366 V C -0.964 175.026 176.094 -0.173 0.000 1.024 366 V CA -0.743 61.510 62.300 -0.078 0.000 0.861 366 V CB 0.872 32.666 31.823 -0.047 0.000 0.985 366 V HN 0.375 nan 8.190 nan 0.000 0.436 367 Y N 4.656 124.955 120.300 -0.002 0.000 2.356 367 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 367 Y C 0.012 175.918 175.900 0.010 0.000 0.958 367 Y CA -0.609 57.492 58.100 0.002 0.000 1.196 367 Y CB 1.476 39.935 38.460 -0.000 0.000 1.137 367 Y HN 0.419 nan 8.280 nan 0.000 0.485 368 L N 5.780 127.077 121.223 0.123 0.000 2.272 368 L HA 0.588 4.928 4.340 0.000 0.000 0.289 368 L C -0.720 176.211 176.870 0.101 0.000 1.032 368 L CA -0.539 54.361 54.840 0.100 0.000 0.810 368 L CB 0.676 42.780 42.059 0.075 0.000 1.205 368 L HN 0.702 nan 8.230 nan 0.000 0.422 369 R N 6.046 126.603 120.500 0.094 0.000 2.534 369 R HA 0.693 5.033 4.340 0.000 0.000 0.301 369 R C -1.439 174.906 176.300 0.075 0.000 0.961 369 R CA -0.756 55.386 56.100 0.070 0.000 0.871 369 R CB 2.320 32.652 30.300 0.054 0.000 1.170 369 R HN 0.563 nan 8.270 nan 0.000 0.446 370 L N 2.909 124.175 121.223 0.073 0.000 2.410 370 L HA 0.538 4.878 4.340 0.000 0.000 0.270 370 L C 0.025 176.927 176.870 0.054 0.000 0.983 370 L CA -0.985 53.925 54.840 0.117 0.000 0.822 370 L CB 2.382 44.619 42.059 0.297 0.000 1.285 370 L HN 0.426 nan 8.230 nan 0.000 0.409 371 R N 1.296 121.813 120.500 0.029 0.000 2.694 371 R HA 0.228 4.568 4.340 0.000 0.000 0.268 371 R C -0.237 176.095 176.300 0.054 0.000 1.061 371 R CA -0.641 55.464 56.100 0.007 0.000 1.133 371 R CB 0.429 30.734 30.300 0.008 0.000 1.020 371 R HN 0.456 nan 8.270 nan 0.000 0.475 372 H N 1.984 121.105 119.070 0.085 0.000 2.679 372 H HA -0.017 4.539 4.556 0.000 0.000 0.369 372 H C 1.783 177.141 175.328 0.051 0.000 1.178 372 H CA -0.263 55.854 56.048 0.114 0.000 1.419 372 H CB 0.787 30.540 29.762 -0.015 0.000 1.458 372 H HN 0.392 nan 8.280 nan 0.000 0.605 373 I N 1.550 122.253 120.570 0.222 0.000 3.016 373 I HA -0.374 3.796 4.170 0.000 0.000 0.191 373 I C 1.091 177.229 176.117 0.035 0.000 0.870 373 I CA 2.287 63.631 61.300 0.073 0.000 1.180 373 I CB -0.813 37.241 38.000 0.091 0.000 0.901 373 I HN 0.775 nan 8.210 nan 0.000 0.345 374 D N -1.591 118.830 120.400 0.036 0.000 2.881 374 D HA 0.462 5.102 4.640 0.000 0.000 0.325 374 D C 0.034 176.341 176.300 0.012 0.000 1.621 374 D CA 0.248 54.257 54.000 0.015 0.000 0.785 374 D CB -0.013 40.787 40.800 -0.000 0.000 1.233 374 D HN 0.518 nan 8.370 nan 0.000 0.447 375 G N -0.778 108.032 108.800 0.017 0.000 2.606 375 G HA2 0.484 4.444 3.960 0.000 0.000 0.300 375 G HA3 0.484 4.444 3.960 0.000 0.000 0.300 375 G C -0.481 174.402 174.900 -0.028 0.000 1.360 375 G CA -1.054 44.042 45.100 -0.007 0.000 0.783 375 G HN 0.061 nan 8.290 nan 0.000 0.484 376 R N -0.622 119.835 120.500 -0.070 0.000 2.847 376 R HA 0.695 5.035 4.340 0.000 0.000 0.157 376 R C -0.444 175.660 176.300 -0.327 0.000 0.803 376 R CA -0.009 56.007 56.100 -0.140 0.000 1.442 376 R CB 0.095 30.334 30.300 -0.103 0.000 0.748 376 R HN 0.560 nan 8.270 nan 0.000 0.554 377 E N -0.601 119.366 120.200 -0.387 0.000 3.194 377 E HA 0.067 4.417 4.350 0.000 0.000 0.312 377 E C -1.988 174.391 176.600 -0.367 0.000 1.159 377 E CA -0.106 56.023 56.400 -0.452 0.000 0.913 377 E CB 0.187 29.441 29.700 -0.744 0.000 1.131 377 E HN 0.438 nan 8.360 nan 0.000 0.487 378 E N 0.000 120.108 120.200 -0.153 0.000 2.725 378 E HA 0.000 4.350 4.350 0.000 0.000 0.291 378 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 378 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 378 E HN 0.000 nan 8.360 nan 0.000 0.440