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 1txk_1_B DATA FIRST_RESID 22 DATA SEQUENCE MFSIDDVAKQ AQSLAGKGYE TPKSNLPSXX XXXKYADYQQ IQFNHDKAYW DATA SEQUENCE NNLKTPFKLE FYHQGXYFDT PVKINEVTAT AVKRIKYSPD YFTFGDVQHD DATA SEQUENCE KDTVKDLGFA GFKVLYPINS KDKNDEIVSX LGASYFRVIG AGQVYGLSAR DATA SEQUENCE GLAIDTALPS GEEFPRFKEF WIERPKPTDK RLTIYALLDS PRATGAYKFV DATA SEQUENCE VXPGRDTVVD VQSKIYLRDK VGKLGVAPLT SXFLFGPNQP SPANNYRPEL DATA SEQUENCE HDSNGLSIHA GNGEWIWRPL NNPKHLAVSS FSXENPQGFG LLQRGRDFSR DATA SEQUENCE FEDLDDRYDL RPSAWVTPKG EWGKGSVELV EIPTNDETND NIVAYWTPDQ DATA SEQUENCE LPEPGKEXNF KYTITFSRDE DKLHAPDNAW VQQTRRSTGD VKQSNLIRQP DATA SEQUENCE DGTIAFVVDF TGAEXKKLPE DTPVTAQTSI GDNGEIVEST VRYNPVTKGW DATA SEQUENCE RLVXRVKVKD AKKTTEXRAA LVNADQTLSE TWSYQLPANE V 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.326 176.300 0.043 0.000 1.140 22 M CA 0.000 55.328 55.300 0.047 0.000 0.988 22 M CB 0.000 32.624 32.600 0.040 0.000 1.302 23 F N 1.569 121.470 119.950 -0.081 0.000 2.480 23 F HA 0.897 5.419 4.527 -0.009 0.000 0.329 23 F C -0.314 175.353 175.800 -0.221 0.000 1.091 23 F CA 0.775 58.665 58.000 -0.183 0.000 0.972 23 F CB 1.725 40.611 39.000 -0.190 0.000 1.150 23 F HN 0.949 nan 8.300 nan 0.000 0.467 24 S N 4.685 119.811 115.700 -0.956 0.000 2.655 24 S HA 0.269 4.729 4.470 -0.016 0.000 0.266 24 S C 0.365 174.452 174.600 -0.856 0.000 1.149 24 S CA -0.689 57.159 58.200 -0.586 0.000 0.818 24 S CB 0.523 63.574 63.200 -0.249 0.000 1.130 24 S HN 0.869 nan 8.310 nan 0.000 0.476 25 I N 1.117 121.503 120.570 -0.306 0.000 2.530 25 I HA -0.167 3.994 4.170 -0.016 0.000 0.257 25 I C 1.177 177.105 176.117 -0.316 0.000 1.179 25 I CA 1.767 62.942 61.300 -0.207 0.000 1.440 25 I CB -0.321 37.694 38.000 0.024 0.000 1.087 25 I HN 0.627 nan 8.210 nan 0.000 0.440 26 D N 0.998 121.198 120.400 -0.333 0.000 2.144 26 D HA -0.195 4.436 4.640 -0.016 0.000 0.199 26 D C 1.644 177.725 176.300 -0.365 0.000 0.984 26 D CA 1.313 55.147 54.000 -0.276 0.000 0.834 26 D CB -0.339 40.328 40.800 -0.222 0.000 0.955 26 D HN 0.502 nan 8.370 nan 0.000 0.465 27 D N 0.573 120.606 120.400 -0.611 0.000 2.117 27 D HA -0.098 4.532 4.640 -0.016 0.000 0.197 27 D C 2.260 178.244 176.300 -0.527 0.000 0.987 27 D CA 0.666 54.286 54.000 -0.633 0.000 0.829 27 D CB 0.178 40.320 40.800 -1.096 0.000 0.961 27 D HN 0.122 nan 8.370 nan 0.000 0.460 28 V N 1.609 121.149 119.914 -0.623 0.000 2.453 28 V HA -0.133 3.978 4.120 -0.016 0.000 0.247 28 V C 2.593 178.588 176.094 -0.165 0.000 1.048 28 V CA 1.407 63.451 62.300 -0.428 0.000 1.049 28 V CB -0.621 30.971 31.823 -0.386 0.000 0.672 28 V HN 0.135 nan 8.190 nan 0.000 0.457 29 A N 0.071 122.804 122.820 -0.144 0.000 1.902 29 A HA -0.231 4.080 4.320 -0.016 0.000 0.217 29 A C 2.308 179.825 177.584 -0.112 0.000 1.181 29 A CA 1.949 53.971 52.037 -0.024 0.000 0.623 29 A CB -0.408 18.600 19.000 0.014 0.000 0.818 29 A HN 0.519 nan 8.150 nan 0.000 0.443 30 K N -0.807 119.506 120.400 -0.145 0.000 2.057 30 K HA -0.143 4.167 4.320 -0.016 0.000 0.207 30 K C 2.361 178.884 176.600 -0.129 0.000 1.049 30 K CA 1.374 57.573 56.287 -0.147 0.000 0.931 30 K CB -0.131 32.291 32.500 -0.129 0.000 0.714 30 K HN 0.371 nan 8.250 nan 0.000 0.440 31 Q N 0.060 119.807 119.800 -0.088 0.000 2.084 31 Q HA -0.122 4.209 4.340 -0.016 0.000 0.202 31 Q C 2.155 178.140 176.000 -0.025 0.000 0.978 31 Q CA 1.691 57.482 55.803 -0.021 0.000 0.844 31 Q CB -0.272 28.499 28.738 0.055 0.000 0.898 31 Q HN 0.339 nan 8.270 nan 0.000 0.426 32 A N 0.709 123.505 122.820 -0.039 0.000 1.898 32 A HA -0.216 4.094 4.320 -0.016 0.000 0.216 32 A C 2.080 179.499 177.584 -0.275 0.000 1.181 32 A CA 1.467 53.484 52.037 -0.033 0.000 0.620 32 A CB -0.426 18.647 19.000 0.122 0.000 0.819 32 A HN 0.398 nan 8.150 nan 0.000 0.442 33 Q N -0.779 118.709 119.800 -0.520 0.000 2.046 33 Q HA -0.128 4.203 4.340 -0.016 0.000 0.200 33 Q C 2.482 178.320 176.000 -0.270 0.000 0.975 33 Q CA 1.605 57.033 55.803 -0.625 0.000 0.836 33 Q CB -0.276 28.124 28.738 -0.562 0.000 0.896 33 Q HN 0.675 nan 8.270 nan 0.000 0.428 34 S N 0.695 116.294 115.700 -0.169 0.000 2.353 34 S HA -0.149 4.312 4.470 -0.016 0.000 0.222 34 S C 1.941 176.511 174.600 -0.049 0.000 1.035 34 S CA 1.031 59.179 58.200 -0.086 0.000 1.025 34 S CB -0.276 62.892 63.200 -0.054 0.000 0.902 34 S HN 0.316 nan 8.310 nan 0.000 0.440 35 L N 1.031 122.237 121.223 -0.028 0.000 2.079 35 L HA -0.091 4.240 4.340 -0.016 0.000 0.210 35 L C 2.953 179.843 176.870 0.034 0.000 1.081 35 L CA 1.256 56.109 54.840 0.022 0.000 0.752 35 L CB -0.684 41.413 42.059 0.063 0.000 0.896 35 L HN 0.460 nan 8.230 nan 0.000 0.433 36 A N 0.017 122.836 122.820 -0.001 0.000 1.969 36 A HA -0.055 4.255 4.320 -0.016 0.000 0.218 36 A C 2.172 179.766 177.584 0.016 0.000 1.169 36 A CA 1.441 53.494 52.037 0.026 0.000 0.635 36 A CB -0.843 18.165 19.000 0.014 0.000 0.810 36 A HN 0.437 nan 8.150 nan 0.000 0.445 37 G N -0.811 107.979 108.800 -0.016 0.000 3.181 37 G HA2 0.292 4.243 3.960 -0.016 0.000 0.219 37 G HA3 0.292 4.243 3.960 -0.016 0.000 0.219 37 G C 0.460 175.364 174.900 0.006 0.000 1.182 37 G CA -0.092 45.003 45.100 -0.008 0.000 0.791 37 G HN 0.475 nan 8.290 nan 0.000 0.537 38 K N -0.648 119.764 120.400 0.020 0.000 2.400 38 K HA 0.538 4.849 4.320 -0.016 0.000 0.246 38 K C 0.274 176.905 176.600 0.052 0.000 0.995 38 K CA -0.930 55.373 56.287 0.026 0.000 0.840 38 K CB 1.924 34.435 32.500 0.018 0.000 1.293 38 K HN 0.031 nan 8.250 nan 0.000 0.445 39 G N 0.470 109.299 108.800 0.049 0.000 2.491 39 G HA2 -0.047 3.904 3.960 -0.016 0.000 0.238 39 G HA3 -0.047 3.904 3.960 -0.016 0.000 0.238 39 G C -0.850 174.117 174.900 0.112 0.000 1.277 39 G CA 0.137 45.283 45.100 0.077 0.000 0.851 39 G HN 0.520 nan 8.290 nan 0.000 0.573 40 Y N 0.663 120.973 120.300 0.017 0.000 2.526 40 Y HA 0.266 4.806 4.550 -0.017 0.000 0.330 40 Y C 0.529 176.442 175.900 0.021 0.000 1.156 40 Y CA -0.300 57.813 58.100 0.022 0.000 1.419 40 Y CB 0.986 39.460 38.460 0.023 0.000 1.250 40 Y HN 0.493 nan 8.280 nan 0.000 0.540 41 E N 3.791 123.658 120.200 -0.556 0.000 2.046 41 E HA 0.217 4.558 4.350 -0.016 0.000 0.279 41 E C -0.804 175.312 176.600 -0.807 0.000 0.989 41 E CA -0.275 55.847 56.400 -0.465 0.000 0.798 41 E CB 0.392 29.931 29.700 -0.268 0.000 1.086 41 E HN 0.648 nan 8.360 nan 0.000 0.399 42 T N 7.509 121.760 114.554 -0.505 0.000 2.817 42 T HA 0.150 4.490 4.350 -0.016 0.000 0.295 42 T C -2.058 172.538 174.700 -0.173 0.000 0.958 42 T CA -0.988 60.932 62.100 -0.299 0.000 1.157 42 T CB 0.335 69.206 68.868 0.004 0.000 0.898 42 T HN 0.414 nan 8.240 nan 0.000 0.536 43 P HA 0.157 nan 4.420 nan 0.000 0.268 43 P C -0.667 176.624 177.300 -0.014 0.000 1.204 43 P CA -0.490 62.581 63.100 -0.049 0.000 0.768 43 P CB 0.607 32.309 31.700 0.005 0.000 0.842 44 K N 1.054 121.442 120.400 -0.020 0.000 2.244 44 K HA 0.287 4.597 4.320 -0.016 0.000 0.260 44 K C -0.220 176.375 176.600 -0.009 0.000 0.951 44 K CA -0.811 55.470 56.287 -0.011 0.000 0.826 44 K CB 1.317 33.807 32.500 -0.016 0.000 1.108 44 K HN 0.310 nan 8.250 nan 0.000 0.433 45 S N 2.399 118.097 115.700 -0.004 0.000 2.575 45 S HA -0.076 4.385 4.470 -0.016 0.000 0.295 45 S C 0.815 175.407 174.600 -0.014 0.000 1.267 45 S CA -0.148 58.048 58.200 -0.007 0.000 1.074 45 S CB -0.252 62.946 63.200 -0.004 0.000 0.829 45 S HN 0.749 nan 8.310 nan 0.000 0.497 46 N N 5.554 124.240 118.700 -0.023 0.000 2.235 46 N HA 0.054 4.785 4.740 -0.016 0.000 0.209 46 N C -0.335 175.157 175.510 -0.031 0.000 1.122 46 N CA -0.269 52.762 53.050 -0.032 0.000 0.845 46 N CB -0.059 38.398 38.487 -0.050 0.000 1.004 46 N HN 0.382 nan 8.380 nan 0.000 0.499 47 L N 1.781 122.993 121.223 -0.019 0.000 2.349 47 L HA 0.420 4.750 4.340 -0.016 0.000 0.275 47 L C -1.320 175.553 176.870 0.005 0.000 1.115 47 L CA -0.876 53.961 54.840 -0.006 0.000 0.820 47 L CB 0.432 42.492 42.059 0.003 0.000 1.135 47 L HN -0.037 nan 8.230 nan 0.000 0.445 48 P HA 0.135 nan 4.420 nan 0.000 0.338 48 P C 0.216 177.529 177.300 0.022 0.000 1.417 48 P CA -0.373 62.738 63.100 0.018 0.000 0.868 48 P CB 0.006 31.721 31.700 0.025 0.000 2.131 56 Y N 1.971 122.331 120.300 0.100 0.000 2.096 56 Y HA -0.372 4.169 4.550 -0.015 0.000 0.278 56 Y C 1.844 177.844 175.900 0.167 0.000 1.192 56 Y CA 2.306 60.493 58.100 0.144 0.000 1.143 56 Y CB 0.229 38.756 38.460 0.112 0.000 0.963 56 Y HN 0.810 nan 8.280 nan 0.000 0.505 57 A N -0.172 122.711 122.820 0.106 0.000 2.076 57 A HA -0.222 4.088 4.320 -0.016 0.000 0.220 57 A C 1.587 179.212 177.584 0.069 0.000 1.160 57 A CA 1.973 53.993 52.037 -0.027 0.000 0.653 57 A CB -0.586 18.396 19.000 -0.030 0.000 0.801 57 A HN 0.564 nan 8.150 nan 0.000 0.455 58 D N -2.518 117.972 120.400 0.150 0.000 2.289 58 D HA -0.016 4.615 4.640 -0.016 0.000 0.207 58 D C 1.431 177.848 176.300 0.194 0.000 0.966 58 D CA 0.726 54.815 54.000 0.147 0.000 0.868 58 D CB -0.192 40.696 40.800 0.146 0.000 0.943 58 D HN 0.606 nan 8.370 nan 0.000 0.514 59 Y N 1.429 121.822 120.300 0.156 0.000 2.420 59 Y HA -0.003 4.538 4.550 -0.016 0.000 0.292 59 Y C 1.956 177.945 175.900 0.148 0.000 1.119 59 Y CA 1.218 59.416 58.100 0.163 0.000 1.229 59 Y CB 0.079 38.677 38.460 0.229 0.000 1.026 59 Y HN -0.092 nan 8.280 nan 0.000 0.554 60 Q N 0.123 119.989 119.800 0.109 0.000 2.291 60 Q HA -0.198 4.132 4.340 -0.016 0.000 0.205 60 Q C 1.888 177.844 176.000 -0.073 0.000 0.970 60 Q CA 1.444 57.244 55.803 -0.005 0.000 0.876 60 Q CB -0.106 28.629 28.738 -0.005 0.000 0.935 60 Q HN 0.729 nan 8.270 nan 0.000 0.455 61 Q N 0.157 119.923 119.800 -0.056 0.000 2.472 61 Q HA 0.030 4.360 4.340 -0.016 0.000 0.208 61 Q C 0.297 176.219 176.000 -0.130 0.000 0.958 61 Q CA 0.265 56.035 55.803 -0.056 0.000 0.932 61 Q CB 0.033 28.768 28.738 -0.006 0.000 1.007 61 Q HN 0.313 nan 8.270 nan 0.000 0.508 62 I N 3.031 123.456 120.570 -0.241 0.000 2.294 62 I HA 0.133 4.294 4.170 -0.016 0.000 0.295 62 I C -0.199 175.738 176.117 -0.300 0.000 1.098 62 I CA -0.271 60.766 61.300 -0.437 0.000 1.277 62 I CB 0.537 38.166 38.000 -0.618 0.000 1.434 62 I HN 0.144 nan 8.210 nan 0.000 0.498 63 Q N 5.048 124.740 119.800 -0.180 0.000 2.387 63 Q HA 0.423 4.753 4.340 -0.016 0.000 0.273 63 Q C -0.796 175.259 176.000 0.092 0.000 1.089 63 Q CA -0.923 54.874 55.803 -0.009 0.000 0.824 63 Q CB 2.949 31.680 28.738 -0.012 0.000 1.367 63 Q HN 0.424 nan 8.270 nan 0.000 0.443 64 F N 1.666 121.590 119.950 -0.043 0.000 2.443 64 F HA 0.133 4.651 4.527 -0.015 0.000 0.353 64 F C 0.570 176.177 175.800 -0.322 0.000 1.101 64 F CA -0.081 57.773 58.000 -0.242 0.000 1.226 64 F CB 0.556 39.331 39.000 -0.375 0.000 1.140 64 F HN 0.501 nan 8.300 nan 0.000 0.557 65 N N 3.923 122.024 118.700 -0.998 0.000 2.469 65 N HA 0.068 4.798 4.740 -0.016 0.000 0.239 65 N C 0.527 175.709 175.510 -0.547 0.000 1.053 65 N CA -0.442 52.263 53.050 -0.574 0.000 0.937 65 N CB 0.277 38.498 38.487 -0.444 0.000 1.163 65 N HN 0.749 nan 8.380 nan 0.000 0.509 66 H N 1.638 120.669 119.070 -0.065 0.000 2.466 66 H HA -0.154 4.392 4.556 -0.016 0.000 0.297 66 H C 0.750 176.102 175.328 0.040 0.000 1.113 66 H CA 1.435 57.548 56.048 0.109 0.000 1.273 66 H CB 0.243 30.053 29.762 0.081 0.000 1.371 66 H HN 0.637 nan 8.280 nan 0.000 0.528 67 D N 0.289 120.725 120.400 0.060 0.000 2.350 67 D HA -0.075 4.555 4.640 -0.016 0.000 0.216 67 D C 1.161 177.454 176.300 -0.012 0.000 0.968 67 D CA 0.857 54.868 54.000 0.018 0.000 0.894 67 D CB 0.095 40.882 40.800 -0.021 0.000 0.909 67 D HN 0.279 nan 8.370 nan 0.000 0.520 68 K N 0.369 120.728 120.400 -0.068 0.000 2.372 68 K HA 0.263 4.573 4.320 -0.016 0.000 0.200 68 K C 0.083 176.848 176.600 0.275 0.000 1.022 68 K CA -0.212 56.056 56.287 -0.030 0.000 1.125 68 K CB 0.544 32.887 32.500 -0.262 0.000 0.855 68 K HN -0.035 nan 8.250 nan 0.000 0.524 69 A N 0.641 123.648 122.820 0.311 0.000 2.561 69 A HA -0.061 4.250 4.320 -0.016 0.000 0.234 69 A C -0.527 177.170 177.584 0.188 0.000 1.055 69 A CA 0.077 52.297 52.037 0.306 0.000 0.756 69 A CB -0.247 18.863 19.000 0.184 0.000 0.986 69 A HN 0.323 nan 8.150 nan 0.000 0.505 70 Y N 2.055 122.295 120.300 -0.100 0.000 2.442 70 Y HA 0.240 4.780 4.550 -0.016 0.000 0.330 70 Y C 0.175 175.977 175.900 -0.163 0.000 1.129 70 Y CA 0.515 58.470 58.100 -0.242 0.000 1.365 70 Y CB 0.228 38.316 38.460 -0.619 0.000 1.233 70 Y HN 0.714 nan 8.280 nan 0.000 0.529 71 W N 1.947 123.096 121.300 -0.252 0.000 2.025 71 W HA -0.303 4.347 4.660 -0.017 0.000 0.270 71 W C 0.833 177.316 176.519 -0.060 0.000 1.076 71 W CA 0.535 57.801 57.345 -0.131 0.000 0.477 71 W CB -1.993 27.473 29.460 0.011 0.000 2.104 71 W HN 0.683 nan 8.180 nan 0.000 1.210 72 N N 1.147 119.917 118.700 0.117 0.000 2.520 72 N HA -0.135 4.596 4.740 -0.016 0.000 0.185 72 N C 1.268 176.809 175.510 0.052 0.000 1.068 72 N CA 1.180 54.280 53.050 0.083 0.000 0.911 72 N CB -0.106 38.417 38.487 0.059 0.000 0.961 72 N HN 0.297 nan 8.380 nan 0.000 0.446 73 N N 0.246 118.974 118.700 0.045 0.000 2.234 73 N HA 0.101 4.832 4.740 -0.016 0.000 0.227 73 N C -0.433 175.096 175.510 0.031 0.000 1.151 73 N CA 0.011 53.075 53.050 0.024 0.000 0.865 73 N CB 0.248 38.736 38.487 0.003 0.000 1.066 73 N HN 0.093 nan 8.380 nan 0.000 0.515 74 L N -0.169 121.086 121.223 0.054 0.000 2.333 74 L HA 0.422 4.752 4.340 -0.016 0.000 0.263 74 L C -0.060 176.811 176.870 0.002 0.000 1.014 74 L CA -0.993 53.858 54.840 0.019 0.000 0.820 74 L CB 2.823 44.877 42.059 -0.008 0.000 1.352 74 L HN -0.035 nan 8.230 nan 0.000 0.421 75 K N 1.958 122.342 120.400 -0.026 0.000 2.231 75 K HA 0.332 4.643 4.320 -0.016 0.000 0.275 75 K C -1.025 175.548 176.600 -0.046 0.000 1.105 75 K CA 0.205 56.474 56.287 -0.030 0.000 0.931 75 K CB 0.474 32.956 32.500 -0.029 0.000 1.296 75 K HN 0.606 nan 8.250 nan 0.000 0.446 76 T N 3.421 117.953 114.554 -0.036 0.000 3.289 76 T HA 0.205 4.545 4.350 -0.016 0.000 0.370 76 T C -2.350 172.334 174.700 -0.028 0.000 1.546 76 T CA -1.109 60.973 62.100 -0.029 0.000 1.144 76 T CB 1.256 70.088 68.868 -0.061 0.000 1.379 76 T HN 0.331 nan 8.240 nan 0.000 0.478 77 P HA 0.074 nan 4.420 nan 0.000 0.220 77 P C 0.617 177.795 177.300 -0.203 0.000 1.148 77 P CA 0.492 63.410 63.100 -0.302 0.000 0.803 77 P CB -0.047 31.284 31.700 -0.614 0.000 0.782 78 F N 0.484 120.523 119.950 0.148 0.000 2.444 78 F HA 0.372 4.891 4.527 -0.015 0.000 0.331 78 F C 1.214 177.223 175.800 0.348 0.000 1.167 78 F CA 0.190 58.360 58.000 0.282 0.000 1.262 78 F CB 0.371 39.538 39.000 0.278 0.000 1.196 78 F HN -0.301 nan 8.300 nan 0.000 0.583 79 K N 1.453 122.200 120.400 0.579 0.000 2.562 79 K HA 0.600 4.911 4.320 -0.016 0.000 0.267 79 K C -1.840 174.822 176.600 0.104 0.000 0.938 79 K CA -0.488 56.026 56.287 0.377 0.000 0.840 79 K CB 1.636 34.247 32.500 0.185 0.000 1.390 79 K HN 0.487 nan 8.250 nan 0.000 0.428 80 L N 2.446 123.536 121.223 -0.222 0.000 2.365 80 L HA 0.603 4.933 4.340 -0.016 0.000 0.273 80 L C -0.241 176.044 176.870 -0.975 0.000 1.000 80 L CA -0.750 53.724 54.840 -0.610 0.000 0.819 80 L CB 1.976 43.476 42.059 -0.931 0.000 1.284 80 L HN 0.535 nan 8.230 nan 0.000 0.418 81 E N 2.032 121.477 120.200 -1.259 0.000 2.359 81 E HA 0.642 4.983 4.350 -0.016 0.000 0.266 81 E C -1.543 173.840 176.600 -2.028 0.000 0.920 81 E CA -0.715 54.488 56.400 -1.994 0.000 0.788 81 E CB 2.843 31.514 29.700 -1.714 0.000 1.279 81 E HN 0.227 nan 8.360 nan 0.000 0.438 82 F N -0.027 119.077 119.950 -1.410 0.000 2.598 82 F HA 0.456 4.973 4.527 -0.016 0.000 0.327 82 F C -0.457 175.210 175.800 -0.222 0.000 1.057 82 F CA -0.956 56.641 58.000 -0.672 0.000 0.957 82 F CB 1.058 39.648 39.000 -0.683 0.000 1.278 82 F HN 0.353 nan 8.300 nan 0.000 0.484 83 Y N -0.026 120.468 120.300 0.323 0.000 2.387 83 Y HA 0.311 4.851 4.550 -0.016 0.000 0.330 83 Y C 0.154 176.274 175.900 0.367 0.000 1.133 83 Y CA -0.664 57.602 58.100 0.275 0.000 1.152 83 Y CB 0.990 39.427 38.460 -0.039 0.000 1.215 83 Y HN 0.460 nan 8.280 nan 0.000 0.466 84 H N 2.979 122.216 119.070 0.278 0.000 2.481 84 H HA 0.248 4.795 4.556 -0.015 0.000 0.339 84 H C -0.664 174.730 175.328 0.109 0.000 1.131 84 H CA -0.515 55.486 56.048 -0.078 0.000 1.301 84 H CB 1.202 30.587 29.762 -0.628 0.000 1.476 84 H HN 0.768 nan 8.280 nan 0.000 0.529 85 Q N 1.030 120.696 119.800 -0.223 0.000 2.394 85 Q HA 0.414 4.744 4.340 -0.016 0.000 0.248 85 Q C -0.083 176.132 176.000 0.358 0.000 0.992 85 Q CA 0.405 56.228 55.803 0.033 0.000 0.888 85 Q CB 1.240 29.870 28.738 -0.180 0.000 1.257 85 Q HN 0.931 nan 8.270 nan 0.000 0.462 89 F N 4.190 123.921 119.950 -0.365 0.000 2.660 89 F HA 0.283 4.801 4.527 -0.016 0.000 0.342 89 F C 0.644 176.356 175.800 -0.148 0.000 1.195 89 F CA -0.582 57.258 58.000 -0.266 0.000 1.300 89 F CB 0.168 38.975 39.000 -0.322 0.000 1.616 89 F HN 0.148 nan 8.300 nan 0.000 0.592 90 D N -1.373 119.036 120.400 0.014 0.000 2.363 90 D HA -0.033 4.597 4.640 -0.016 0.000 0.226 90 D C 0.451 176.758 176.300 0.011 0.000 1.020 90 D CA 0.279 54.282 54.000 0.005 0.000 0.892 90 D CB -0.381 40.414 40.800 -0.008 0.000 0.900 90 D HN 0.271 nan 8.370 nan 0.000 0.531 91 T N -3.079 111.495 114.554 0.034 0.000 2.912 91 T HA 0.602 4.943 4.350 -0.016 0.000 0.299 91 T C -3.110 171.603 174.700 0.023 0.000 1.052 91 T CA -1.752 60.361 62.100 0.022 0.000 0.996 91 T CB 3.048 71.939 68.868 0.040 0.000 1.070 91 T HN -0.179 nan 8.240 nan 0.000 0.465 92 P HA 0.610 nan 4.420 nan 0.000 0.283 92 P C -0.853 176.473 177.300 0.043 0.000 1.278 92 P CA -0.770 62.322 63.100 -0.013 0.000 0.834 92 P CB 1.665 33.309 31.700 -0.094 0.000 1.150 93 V N -2.330 117.642 119.914 0.097 0.000 2.680 93 V HA 0.576 4.687 4.120 -0.016 0.000 0.309 93 V C -0.287 175.875 176.094 0.113 0.000 1.052 93 V CA -1.040 61.343 62.300 0.138 0.000 0.908 93 V CB 1.601 33.613 31.823 0.315 0.000 1.001 93 V HN 0.324 nan 8.190 nan 0.000 0.431 94 K N 4.487 124.895 120.400 0.014 0.000 2.172 94 K HA 0.701 5.012 4.320 -0.016 0.000 0.276 94 K C -0.947 175.599 176.600 -0.089 0.000 1.013 94 K CA -0.291 55.964 56.287 -0.053 0.000 0.913 94 K CB 1.648 34.064 32.500 -0.140 0.000 1.055 94 K HN 0.693 nan 8.250 nan 0.000 0.461 95 I N 2.751 123.263 120.570 -0.097 0.000 2.436 95 I HA 0.243 4.404 4.170 -0.016 0.000 0.289 95 I C -0.822 175.114 176.117 -0.302 0.000 1.010 95 I CA -0.923 60.254 61.300 -0.206 0.000 1.098 95 I CB 1.948 39.781 38.000 -0.278 0.000 1.266 95 I HN 0.638 nan 8.210 nan 0.000 0.434 96 N N 4.124 122.601 118.700 -0.372 0.000 2.292 96 N HA 0.421 5.152 4.740 -0.016 0.000 0.303 96 N C -1.277 174.120 175.510 -0.188 0.000 1.140 96 N CA -0.994 51.885 53.050 -0.285 0.000 0.788 96 N CB 2.049 40.339 38.487 -0.329 0.000 1.361 96 N HN 0.561 nan 8.380 nan 0.000 0.489 97 E N 1.087 121.234 120.200 -0.087 0.000 2.166 97 E HA 0.415 4.756 4.350 -0.016 0.000 0.275 97 E C -1.386 175.260 176.600 0.078 0.000 0.941 97 E CA -0.739 55.688 56.400 0.044 0.000 0.784 97 E CB 1.090 30.896 29.700 0.177 0.000 1.115 97 E HN 0.258 nan 8.360 nan 0.000 0.399 98 V N 4.829 124.800 119.914 0.095 0.000 2.347 98 V HA 0.257 4.368 4.120 -0.016 0.000 0.280 98 V C 0.552 176.701 176.094 0.092 0.000 1.021 98 V CA -0.410 61.903 62.300 0.021 0.000 0.847 98 V CB 0.871 32.649 31.823 -0.076 0.000 0.990 98 V HN 0.874 nan 8.190 nan 0.000 0.444 99 T N 2.166 116.770 114.554 0.083 0.000 2.889 99 T HA 0.659 4.999 4.350 -0.016 0.000 0.278 99 T C 1.382 176.125 174.700 0.072 0.000 0.995 99 T CA 0.043 62.196 62.100 0.090 0.000 0.966 99 T CB 1.790 70.716 68.868 0.098 0.000 1.237 99 T HN 0.577 nan 8.240 nan 0.000 0.591 100 A N 0.408 123.266 122.820 0.062 0.000 1.972 100 A HA 0.050 4.360 4.320 -0.016 0.000 0.219 100 A C 2.214 179.832 177.584 0.058 0.000 1.169 100 A CA 2.066 54.137 52.037 0.057 0.000 0.635 100 A CB -1.382 17.644 19.000 0.044 0.000 0.810 100 A HN 1.145 nan 8.150 nan 0.000 0.446 101 T N -5.382 109.206 114.554 0.057 0.000 3.040 101 T HA 0.666 5.007 4.350 -0.016 0.000 0.266 101 T C 0.135 174.870 174.700 0.058 0.000 1.005 101 T CA 0.623 62.756 62.100 0.054 0.000 0.906 101 T CB 0.177 69.073 68.868 0.046 0.000 1.082 101 T HN 1.216 nan 8.240 nan 0.000 0.531 102 A N 0.214 123.071 122.820 0.061 0.000 2.601 102 A HA 0.670 4.981 4.320 -0.016 0.000 0.291 102 A C -1.673 175.939 177.584 0.047 0.000 1.075 102 A CA -0.728 51.345 52.037 0.060 0.000 0.671 102 A CB 1.250 20.288 19.000 0.062 0.000 1.277 102 A HN 0.264 nan 8.150 nan 0.000 0.417 103 V N 2.508 122.449 119.914 0.046 0.000 2.293 103 V HA 0.396 4.507 4.120 -0.016 0.000 0.275 103 V C -0.054 176.071 176.094 0.052 0.000 1.021 103 V CA -0.350 61.968 62.300 0.029 0.000 0.815 103 V CB 0.883 32.740 31.823 0.056 0.000 1.025 103 V HN 0.863 nan 8.190 nan 0.000 0.448 104 K N 3.671 124.100 120.400 0.048 0.000 2.182 104 K HA 0.759 5.069 4.320 -0.016 0.000 0.262 104 K C -0.315 176.289 176.600 0.008 0.000 0.957 104 K CA -1.027 55.289 56.287 0.049 0.000 0.842 104 K CB 2.027 34.579 32.500 0.086 0.000 1.099 104 K HN 0.369 nan 8.250 nan 0.000 0.438 105 R N 3.342 123.841 120.500 -0.001 0.000 2.347 105 R HA 0.173 4.503 4.340 -0.016 0.000 0.304 105 R C -0.657 175.627 176.300 -0.027 0.000 1.072 105 R CA -0.140 55.935 56.100 -0.041 0.000 0.980 105 R CB 0.135 30.421 30.300 -0.023 0.000 0.986 105 R HN 0.770 nan 8.270 nan 0.000 0.448 106 I N 5.676 126.188 120.570 -0.096 0.000 2.278 106 I HA 0.119 4.279 4.170 -0.016 0.000 0.296 106 I C 0.249 176.395 176.117 0.050 0.000 1.121 106 I CA -0.316 60.927 61.300 -0.095 0.000 1.267 106 I CB 0.554 38.294 38.000 -0.434 0.000 1.447 106 I HN 0.451 nan 8.210 nan 0.000 0.509 107 K N 5.413 125.867 120.400 0.091 0.000 2.401 107 K HA 0.072 4.382 4.320 -0.016 0.000 0.278 107 K C -0.248 176.380 176.600 0.048 0.000 1.018 107 K CA -0.280 56.045 56.287 0.065 0.000 0.981 107 K CB 0.524 33.055 32.500 0.052 0.000 0.933 107 K HN 0.324 nan 8.250 nan 0.000 0.477 108 Y N 1.661 121.727 120.300 -0.390 0.000 2.457 108 Y HA 0.143 4.683 4.550 -0.016 0.000 0.341 108 Y C -0.007 175.831 175.900 -0.102 0.000 1.240 108 Y CA 0.408 58.040 58.100 -0.780 0.000 1.437 108 Y CB 0.894 38.781 38.460 -0.955 0.000 1.328 108 Y HN 0.539 nan 8.280 nan 0.000 0.588 109 S N 5.695 120.760 115.700 -1.059 0.000 2.560 109 S HA 0.313 4.773 4.470 -0.016 0.000 0.283 109 S C -2.456 171.911 174.600 -0.387 0.000 1.141 109 S CA -0.970 56.843 58.200 -0.645 0.000 0.902 109 S CB 1.632 64.739 63.200 -0.154 0.000 1.104 109 S HN 0.554 nan 8.310 nan 0.000 0.454 110 P HA 0.004 nan 4.420 nan 0.000 0.225 110 P C 0.420 178.006 177.300 0.477 0.000 1.148 110 P CA 0.807 64.182 63.100 0.459 0.000 0.779 110 P CB -0.002 31.916 31.700 0.364 0.000 0.780 111 D N -0.905 119.581 120.400 0.144 0.000 2.350 111 D HA -0.134 4.497 4.640 -0.016 0.000 0.216 111 D C 1.536 177.744 176.300 -0.153 0.000 0.968 111 D CA 0.916 54.908 54.000 -0.013 0.000 0.894 111 D CB -0.618 40.087 40.800 -0.159 0.000 0.909 111 D HN 0.352 nan 8.370 nan 0.000 0.520 112 Y N -0.882 119.348 120.300 -0.117 0.000 2.544 112 Y HA 0.036 4.577 4.550 -0.015 0.000 0.286 112 Y C 0.505 175.789 175.900 -1.027 0.000 1.141 112 Y CA 0.160 57.886 58.100 -0.623 0.000 1.299 112 Y CB 0.165 38.246 38.460 -0.632 0.000 1.030 112 Y HN -0.182 nan 8.280 nan 0.000 0.543 113 F N -1.632 118.273 119.950 -0.076 0.000 2.654 113 F HA 0.552 5.069 4.527 -0.016 0.000 0.334 113 F C 0.130 175.724 175.800 -0.344 0.000 1.078 113 F CA -1.699 56.119 58.000 -0.305 0.000 0.986 113 F CB 0.794 39.504 39.000 -0.482 0.000 1.362 113 F HN -0.422 nan 8.300 nan 0.000 0.498 114 T N -2.588 111.816 114.554 -0.250 0.000 2.887 114 T HA 0.584 4.925 4.350 -0.016 0.000 0.288 114 T C -0.715 173.730 174.700 -0.426 0.000 1.021 114 T CA -0.387 61.612 62.100 -0.168 0.000 1.000 114 T CB 1.271 70.091 68.868 -0.080 0.000 1.034 114 T HN 0.368 nan 8.240 nan 0.000 0.467 115 F N 0.731 120.543 119.950 -0.230 0.000 2.706 115 F HA 0.502 5.019 4.527 -0.016 0.000 0.313 115 F C 1.995 177.736 175.800 -0.099 0.000 1.096 115 F CA -0.117 57.747 58.000 -0.228 0.000 1.219 115 F CB -0.194 38.558 39.000 -0.413 0.000 1.051 115 F HN 1.126 nan 8.300 nan 0.000 0.568 116 G N 2.025 110.881 108.800 0.094 0.000 2.665 116 G HA2 -0.435 3.516 3.960 -0.016 0.000 0.326 116 G HA3 -0.435 3.516 3.960 -0.016 0.000 0.326 116 G C 0.195 175.166 174.900 0.118 0.000 1.231 116 G CA 0.809 45.957 45.100 0.081 0.000 0.992 116 G HN 0.485 nan 8.290 nan 0.000 0.549 117 D N 0.243 120.704 120.400 0.101 0.000 3.168 117 D HA 0.488 5.118 4.640 -0.016 0.000 0.255 117 D C 0.111 176.485 176.300 0.124 0.000 1.314 117 D CA -0.327 53.735 54.000 0.103 0.000 0.900 117 D CB 0.629 41.472 40.800 0.071 0.000 1.072 117 D HN 0.461 nan 8.370 nan 0.000 0.487 118 V N 1.608 121.633 119.914 0.184 0.000 2.823 118 V HA 0.145 4.255 4.120 -0.016 0.000 0.312 118 V C 1.274 177.503 176.094 0.225 0.000 1.072 118 V CA -0.955 61.464 62.300 0.197 0.000 0.937 118 V CB 2.009 33.984 31.823 0.255 0.000 1.013 118 V HN 0.280 nan 8.190 nan 0.000 0.430 119 Q N 4.107 123.973 119.800 0.109 0.000 1.803 119 Q HA -0.276 4.054 4.340 -0.016 0.000 0.292 119 Q C 0.953 176.846 176.000 -0.178 0.000 1.038 119 Q CA 2.367 58.164 55.803 -0.009 0.000 0.889 119 Q CB -1.114 27.617 28.738 -0.011 0.000 0.979 119 Q HN 1.295 nan 8.270 nan 0.000 0.415 120 H N 1.334 120.201 119.070 -0.338 0.000 2.604 120 H HA -0.112 4.435 4.556 -0.016 0.000 0.321 120 H C -1.670 173.481 175.328 -0.294 0.000 1.132 120 H CA 0.920 56.657 56.048 -0.518 0.000 1.129 120 H CB -2.522 26.321 29.762 -1.531 0.000 1.526 120 H HN 0.493 nan 8.280 nan 0.000 0.415 121 D N 2.208 122.450 120.400 -0.264 0.000 2.193 121 D HA 0.140 4.770 4.640 -0.016 0.000 0.249 121 D C 1.363 177.605 176.300 -0.097 0.000 1.034 121 D CA -0.802 53.069 54.000 -0.215 0.000 0.902 121 D CB 1.271 41.979 40.800 -0.154 0.000 1.182 121 D HN 0.145 nan 8.370 nan 0.000 0.436 122 K N 0.940 121.294 120.400 -0.076 0.000 2.228 122 K HA -0.163 4.148 4.320 -0.016 0.000 0.205 122 K C 0.728 177.321 176.600 -0.011 0.000 1.045 122 K CA 1.361 57.631 56.287 -0.027 0.000 0.931 122 K CB -0.020 32.462 32.500 -0.029 0.000 0.727 122 K HN 0.412 nan 8.250 nan 0.000 0.458 123 D N -0.682 119.703 120.400 -0.025 0.000 2.271 123 D HA -0.054 4.576 4.640 -0.016 0.000 0.206 123 D C 1.817 178.114 176.300 -0.005 0.000 0.967 123 D CA 1.286 55.278 54.000 -0.014 0.000 0.867 123 D CB -0.111 40.676 40.800 -0.021 0.000 0.960 123 D HN 0.337 nan 8.370 nan 0.000 0.509 124 T N -1.358 113.190 114.554 -0.011 0.000 3.043 124 T HA -0.012 4.329 4.350 -0.016 0.000 0.263 124 T C 1.698 176.421 174.700 0.039 0.000 1.094 124 T CA 0.715 62.818 62.100 0.005 0.000 1.127 124 T CB -0.147 68.716 68.868 -0.009 0.000 0.905 124 T HN 0.114 nan 8.240 nan 0.000 0.490 125 V N -0.855 119.098 119.914 0.066 0.000 3.276 125 V HA 0.400 4.510 4.120 -0.016 0.000 0.319 125 V C 2.058 178.247 176.094 0.158 0.000 1.427 125 V CA -0.335 62.053 62.300 0.146 0.000 1.102 125 V CB 0.146 32.137 31.823 0.280 0.000 1.020 125 V HN 0.281 nan 8.190 nan 0.000 0.456 126 K N 0.874 121.324 120.400 0.084 0.000 2.103 126 K HA -0.156 4.154 4.320 -0.016 0.000 0.207 126 K C 0.529 177.163 176.600 0.057 0.000 1.048 126 K CA 2.013 58.342 56.287 0.070 0.000 0.930 126 K CB -0.512 32.007 32.500 0.033 0.000 0.716 126 K HN 0.487 nan 8.250 nan 0.000 0.444 127 D N 0.901 121.313 120.400 0.020 0.000 2.491 127 D HA 0.275 4.905 4.640 -0.016 0.000 0.228 127 D C -0.054 176.197 176.300 -0.083 0.000 1.183 127 D CA -0.104 53.885 54.000 -0.018 0.000 0.827 127 D CB 0.098 40.886 40.800 -0.020 0.000 0.989 127 D HN 0.139 nan 8.370 nan 0.000 0.494 128 L N -0.428 120.711 121.223 -0.139 0.000 2.358 128 L HA 0.732 5.063 4.340 -0.016 0.000 0.268 128 L C 1.094 177.551 176.870 -0.690 0.000 1.032 128 L CA -0.695 53.890 54.840 -0.425 0.000 0.805 128 L CB 1.747 43.450 42.059 -0.593 0.000 1.253 128 L HN -0.017 nan 8.230 nan 0.000 0.452 129 G N -0.419 107.883 108.800 -0.831 0.000 2.975 129 G HA2 0.555 4.506 3.960 -0.016 0.000 0.291 129 G HA3 0.555 4.506 3.960 -0.016 0.000 0.291 129 G C -1.437 173.009 174.900 -0.757 0.000 1.334 129 G CA -0.667 43.992 45.100 -0.736 0.000 0.843 129 G HN 0.257 nan 8.290 nan 0.000 0.548 130 F N 0.286 120.127 119.950 -0.182 0.000 2.389 130 F HA 0.465 4.982 4.527 -0.016 0.000 0.337 130 F C 1.559 177.327 175.800 -0.053 0.000 1.112 130 F CA 0.021 57.983 58.000 -0.063 0.000 1.192 130 F CB 1.916 40.901 39.000 -0.025 0.000 1.185 130 F HN 0.494 nan 8.300 nan 0.000 0.552 131 A N 1.878 124.805 122.820 0.178 0.000 2.030 131 A HA 0.556 4.866 4.320 -0.016 0.000 0.215 131 A C 0.999 178.622 177.584 0.066 0.000 1.164 131 A CA 1.009 53.049 52.037 0.005 0.000 0.697 131 A CB -0.411 18.434 19.000 -0.258 0.000 0.827 131 A HN 0.944 nan 8.150 nan 0.000 0.457 132 G N -1.982 106.964 108.800 0.243 0.000 2.428 132 G HA2 0.507 4.458 3.960 -0.016 0.000 0.305 132 G HA3 0.507 4.458 3.960 -0.016 0.000 0.305 132 G C -1.073 174.081 174.900 0.423 0.000 1.260 132 G CA -0.081 45.192 45.100 0.289 0.000 0.853 132 G HN 1.039 nan 8.290 nan 0.000 0.480 133 F N -0.823 119.179 119.950 0.086 0.000 2.686 133 F HA 0.879 5.396 4.527 -0.017 0.000 0.311 133 F C -0.911 174.706 175.800 -0.305 0.000 1.128 133 F CA -1.224 56.627 58.000 -0.248 0.000 0.946 133 F CB 1.759 40.545 39.000 -0.357 0.000 1.336 133 F HN 0.736 nan 8.300 nan 0.000 0.457 134 K N 1.274 121.413 120.400 -0.435 0.000 2.385 134 K HA 0.850 5.161 4.320 -0.016 0.000 0.248 134 K C -2.149 174.332 176.600 -0.197 0.000 0.955 134 K CA -1.004 55.065 56.287 -0.363 0.000 0.816 134 K CB 2.569 34.828 32.500 -0.403 0.000 1.250 134 K HN 0.617 nan 8.250 nan 0.000 0.434 135 V N 3.114 122.981 119.914 -0.077 0.000 2.513 135 V HA 0.410 4.521 4.120 -0.016 0.000 0.299 135 V C -0.348 175.798 176.094 0.086 0.000 1.035 135 V CA -0.904 61.426 62.300 0.050 0.000 0.889 135 V CB 1.248 33.149 31.823 0.129 0.000 0.988 135 V HN 0.621 nan 8.190 nan 0.000 0.440 136 L N 4.538 125.846 121.223 0.141 0.000 2.334 136 L HA 0.692 5.022 4.340 -0.016 0.000 0.273 136 L C -1.138 175.886 176.870 0.257 0.000 1.013 136 L CA -0.743 54.180 54.840 0.139 0.000 0.816 136 L CB 1.831 43.928 42.059 0.063 0.000 1.278 136 L HN 0.665 nan 8.230 nan 0.000 0.431 137 Y N 2.914 123.212 120.300 -0.004 0.000 2.592 137 Y HA 0.339 4.880 4.550 -0.015 0.000 0.334 137 Y C -2.510 173.323 175.900 -0.111 0.000 1.136 137 Y CA -1.533 56.493 58.100 -0.123 0.000 1.042 137 Y CB 2.879 41.239 38.460 -0.167 0.000 1.325 137 Y HN 0.281 nan 8.280 nan 0.000 0.457 138 P HA 0.194 nan 4.420 nan 0.000 0.220 138 P C 0.567 177.748 177.300 -0.199 0.000 1.806 138 P CA 0.541 63.434 63.100 -0.345 0.000 0.976 138 P CB -0.061 31.391 31.700 -0.415 0.000 1.952 139 I N 1.167 121.773 120.570 0.059 0.000 2.761 139 I HA -0.167 3.994 4.170 -0.016 0.000 0.261 139 I C 1.118 177.263 176.117 0.045 0.000 1.198 139 I CA 1.215 62.611 61.300 0.159 0.000 1.482 139 I CB 0.180 38.289 38.000 0.181 0.000 1.100 139 I HN 0.063 nan 8.210 nan 0.000 0.445 140 N N -1.297 117.401 118.700 -0.003 0.000 2.545 140 N HA 0.062 4.793 4.740 -0.016 0.000 0.190 140 N C 0.262 175.753 175.510 -0.031 0.000 1.043 140 N CA 0.042 53.082 53.050 -0.017 0.000 0.879 140 N CB 0.511 38.982 38.487 -0.026 0.000 1.210 140 N HN 0.033 nan 8.380 nan 0.000 0.437 141 S N -0.830 114.840 115.700 -0.051 0.000 2.627 141 S HA 0.346 4.807 4.470 -0.016 0.000 0.283 141 S C 0.097 174.646 174.600 -0.084 0.000 1.127 141 S CA -0.698 57.468 58.200 -0.058 0.000 0.863 141 S CB 1.536 64.704 63.200 -0.053 0.000 1.121 141 S HN -0.038 nan 8.310 nan 0.000 0.479 142 K N 0.603 120.954 120.400 -0.081 0.000 2.057 142 K HA -0.007 4.303 4.320 -0.016 0.000 0.206 142 K C -0.237 176.297 176.600 -0.110 0.000 1.050 142 K CA 1.405 57.632 56.287 -0.101 0.000 0.935 142 K CB -0.125 32.328 32.500 -0.078 0.000 0.715 142 K HN 0.546 nan 8.250 nan 0.000 0.439 143 D N 0.260 120.608 120.400 -0.087 0.000 2.772 143 D HA 0.079 4.709 4.640 -0.016 0.000 0.272 143 D C -0.819 175.434 176.300 -0.079 0.000 1.314 143 D CA 0.019 53.970 54.000 -0.082 0.000 0.835 143 D CB 0.542 41.303 40.800 -0.064 0.000 1.080 143 D HN -0.193 nan 8.370 nan 0.000 0.482 144 K N 1.363 121.709 120.400 -0.089 0.000 2.565 144 K HA 0.283 4.593 4.320 -0.016 0.000 0.249 144 K C -1.322 175.226 176.600 -0.087 0.000 0.958 144 K CA -0.627 55.612 56.287 -0.080 0.000 0.806 144 K CB 1.055 33.514 32.500 -0.068 0.000 1.194 144 K HN -0.041 nan 8.250 nan 0.000 0.434 145 N N 2.608 121.265 118.700 -0.073 0.000 2.499 145 N HA 0.274 5.005 4.740 -0.016 0.000 0.281 145 N C -0.815 174.678 175.510 -0.029 0.000 1.098 145 N CA 0.001 53.017 53.050 -0.056 0.000 0.979 145 N CB 1.049 39.522 38.487 -0.024 0.000 1.121 145 N HN 0.482 nan 8.380 nan 0.000 0.466 146 D N 0.478 120.872 120.400 -0.009 0.000 2.547 146 D HA 0.210 4.841 4.640 -0.016 0.000 0.231 146 D C -0.286 176.025 176.300 0.019 0.000 1.099 146 D CA -0.420 53.578 54.000 -0.004 0.000 0.901 146 D CB 1.958 42.743 40.800 -0.025 0.000 1.478 146 D HN 0.315 nan 8.370 nan 0.000 0.471 147 E N 0.609 120.811 120.200 0.003 0.000 2.392 147 E HA 0.189 4.529 4.350 -0.016 0.000 0.264 147 E C 0.838 177.424 176.600 -0.023 0.000 1.024 147 E CA 0.132 56.549 56.400 0.028 0.000 0.903 147 E CB 1.214 30.986 29.700 0.119 0.000 0.963 147 E HN 0.438 nan 8.360 nan 0.000 0.432 148 I N -1.697 118.892 120.570 0.033 0.000 4.774 148 I HA 0.219 4.380 4.170 -0.016 0.000 0.330 148 I C -0.229 175.896 176.117 0.014 0.000 1.287 148 I CA -0.264 61.031 61.300 -0.008 0.000 1.311 148 I CB 0.972 38.995 38.000 0.039 0.000 1.315 148 I HN 0.085 nan 8.210 nan 0.000 0.459 149 V N 1.071 121.018 119.914 0.055 0.000 2.808 149 V HA 0.622 4.733 4.120 -0.016 0.000 0.308 149 V C -0.519 175.553 176.094 -0.037 0.000 1.099 149 V CA -0.310 61.989 62.300 -0.001 0.000 0.920 149 V CB 1.825 33.585 31.823 -0.106 0.000 1.014 149 V HN 0.366 nan 8.190 nan 0.000 0.425 153 G N 3.467 112.311 108.800 0.074 0.000 3.019 153 G HA2 0.489 4.439 3.960 -0.016 0.000 0.686 153 G HA3 0.489 4.439 3.960 -0.016 0.000 0.686 153 G C 0.490 175.492 174.900 0.171 0.000 1.056 153 G CA 0.353 45.541 45.100 0.147 0.000 0.774 153 G HN 2.586 nan 8.290 nan 0.000 0.583 154 A N 1.133 124.038 122.820 0.142 0.000 5.389 154 A HA 0.063 4.374 4.320 -0.016 0.000 0.356 154 A C 2.221 179.914 177.584 0.181 0.000 1.646 154 A CA 3.572 55.716 52.037 0.178 0.000 0.770 154 A CB -1.409 17.739 19.000 0.247 0.000 1.478 154 A HN 2.773 nan 8.150 nan 0.000 0.424 155 S N -1.847 113.941 115.700 0.147 0.000 2.624 155 S HA 0.583 5.044 4.470 -0.016 0.000 0.246 155 S C -0.127 174.632 174.600 0.264 0.000 1.072 155 S CA -0.091 57.952 58.200 -0.262 0.000 1.045 155 S CB -0.242 62.424 63.200 -0.890 0.000 0.851 155 S HN 0.592 nan 8.310 nan 0.000 0.480 156 Y N 1.759 122.192 120.300 0.221 0.000 2.316 156 Y HA 0.591 5.132 4.550 -0.015 0.000 0.324 156 Y C 0.049 176.180 175.900 0.386 0.000 1.267 156 Y CA -1.029 57.205 58.100 0.222 0.000 1.311 156 Y CB 0.810 39.319 38.460 0.082 0.000 1.267 156 Y HN 0.472 nan 8.280 nan 0.000 0.516 157 F N -0.979 119.083 119.950 0.186 0.000 2.690 157 F HA 0.629 5.146 4.527 -0.016 0.000 0.311 157 F C -1.700 174.093 175.800 -0.012 0.000 1.111 157 F CA -1.529 56.477 58.000 0.011 0.000 1.003 157 F CB 1.200 40.144 39.000 -0.094 0.000 1.283 157 F HN 0.240 nan 8.300 nan 0.000 0.442 158 R N 2.382 122.890 120.500 0.013 0.000 2.637 158 R HA 0.876 5.206 4.340 -0.016 0.000 0.291 158 R C -1.573 174.720 176.300 -0.011 0.000 0.963 158 R CA -1.295 54.775 56.100 -0.050 0.000 0.901 158 R CB 2.759 32.974 30.300 -0.142 0.000 1.160 158 R HN 0.613 nan 8.270 nan 0.000 0.457 159 V N 3.964 123.712 119.914 -0.278 0.000 2.925 159 V HA 0.611 4.722 4.120 -0.016 0.000 0.311 159 V C -0.178 175.679 176.094 -0.395 0.000 1.104 159 V CA -0.876 61.118 62.300 -0.510 0.000 0.954 159 V CB 2.408 33.430 31.823 -1.335 0.000 1.022 159 V HN 0.717 nan 8.190 nan 0.000 0.427 160 I N 0.156 120.587 120.570 -0.232 0.000 2.865 160 I HA 0.979 5.139 4.170 -0.016 0.000 0.302 160 I C 0.175 176.262 176.117 -0.051 0.000 1.140 160 I CA -0.639 60.583 61.300 -0.130 0.000 1.021 160 I CB 2.306 40.141 38.000 -0.275 0.000 1.233 160 I HN 0.683 nan 8.210 nan 0.000 0.427 161 G N 1.840 110.655 108.800 0.024 0.000 2.642 161 G HA2 0.700 4.651 3.960 -0.016 0.000 0.291 161 G HA3 0.700 4.651 3.960 -0.016 0.000 0.291 161 G C -0.452 174.454 174.900 0.010 0.000 1.345 161 G CA -0.618 44.507 45.100 0.043 0.000 1.043 161 G HN 1.020 nan 8.290 nan 0.000 0.528 162 A N -1.639 121.195 122.820 0.023 0.000 2.498 162 A HA 0.505 4.816 4.320 -0.016 0.000 0.239 162 A C 1.608 179.192 177.584 0.001 0.000 1.068 162 A CA 1.210 53.254 52.037 0.012 0.000 0.766 162 A CB -0.400 18.614 19.000 0.023 0.000 1.003 162 A HN 2.538 nan 8.150 nan 0.000 0.497 163 G N 1.013 109.804 108.800 -0.014 0.000 2.189 163 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.267 163 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.267 163 G C 0.293 175.177 174.900 -0.026 0.000 0.975 163 G CA 0.987 46.076 45.100 -0.017 0.000 0.644 163 G HN 0.960 nan 8.290 nan 0.000 0.537 164 Q N -0.565 119.213 119.800 -0.038 0.000 2.212 164 Q HA 0.649 4.980 4.340 -0.016 0.000 0.238 164 Q C 0.337 176.274 176.000 -0.105 0.000 0.955 164 Q CA -0.196 55.579 55.803 -0.048 0.000 0.906 164 Q CB 2.290 31.013 28.738 -0.025 0.000 1.215 164 Q HN 0.820 nan 8.270 nan 0.000 0.478 165 V N -2.130 117.727 119.914 -0.095 0.000 2.823 165 V HA 0.437 4.548 4.120 -0.016 0.000 0.312 165 V C -0.942 175.111 176.094 -0.070 0.000 1.072 165 V CA -1.130 61.097 62.300 -0.122 0.000 0.937 165 V CB 0.810 32.587 31.823 -0.077 0.000 1.013 165 V HN 0.693 nan 8.190 nan 0.000 0.430 166 Y N 2.555 122.850 120.300 -0.008 0.000 2.904 166 Y HA 0.399 4.939 4.550 -0.016 0.000 0.336 166 Y C 1.446 177.355 175.900 0.014 0.000 1.263 166 Y CA 1.553 59.656 58.100 0.004 0.000 1.547 166 Y CB 0.706 39.172 38.460 0.009 0.000 1.272 166 Y HN 1.108 nan 8.280 nan 0.000 0.596 167 G N 2.340 111.294 108.800 0.257 0.000 3.420 167 G HA2 0.289 4.240 3.960 -0.016 0.000 0.183 167 G HA3 0.289 4.240 3.960 -0.016 0.000 0.183 167 G C -0.384 174.628 174.900 0.187 0.000 1.315 167 G CA -0.492 44.719 45.100 0.186 0.000 0.958 167 G HN 0.735 nan 8.290 nan 0.000 0.745 168 L N 0.115 121.459 121.223 0.201 0.000 2.473 168 L HA 0.669 5.000 4.340 -0.016 0.000 0.265 168 L C -0.310 176.669 176.870 0.180 0.000 1.243 168 L CA -0.092 54.861 54.840 0.188 0.000 0.822 168 L CB 0.589 42.763 42.059 0.192 0.000 1.101 168 L HN 0.317 nan 8.230 nan 0.000 0.507 169 S N -0.287 115.494 115.700 0.135 0.000 2.671 169 S HA 0.896 5.357 4.470 -0.016 0.000 0.299 169 S C -0.456 174.106 174.600 -0.064 0.000 1.116 169 S CA -0.325 57.905 58.200 0.049 0.000 0.912 169 S CB 1.819 65.093 63.200 0.123 0.000 1.130 169 S HN 1.033 nan 8.310 nan 0.000 0.501 170 A N 1.088 123.690 122.820 -0.363 0.000 2.386 170 A HA 0.906 5.216 4.320 -0.016 0.000 0.308 170 A C -0.747 176.427 177.584 -0.684 0.000 1.128 170 A CA -0.890 50.839 52.037 -0.513 0.000 0.789 170 A CB 1.216 19.810 19.000 -0.677 0.000 1.325 170 A HN 0.766 nan 8.150 nan 0.000 0.437 171 R N -0.438 119.873 120.500 -0.316 0.000 2.837 171 R HA 0.507 4.837 4.340 -0.016 0.000 0.271 171 R C 0.990 177.454 176.300 0.275 0.000 0.993 171 R CA -0.337 55.688 56.100 -0.125 0.000 0.931 171 R CB 1.807 31.892 30.300 -0.358 0.000 1.206 171 R HN 0.794 nan 8.270 nan 0.000 0.474 172 G N 0.569 109.515 108.800 0.242 0.000 2.403 172 G HA2 0.055 4.005 3.960 -0.016 0.000 0.216 172 G HA3 0.055 4.005 3.960 -0.016 0.000 0.216 172 G C -0.029 174.986 174.900 0.192 0.000 1.154 172 G CA 0.936 46.149 45.100 0.188 0.000 0.784 172 G HN 0.298 nan 8.290 nan 0.000 0.538 173 L N -1.504 119.736 121.223 0.029 0.000 2.724 173 L HA 0.696 5.027 4.340 -0.016 0.000 0.258 173 L C -1.404 175.414 176.870 -0.087 0.000 0.967 173 L CA -0.518 54.333 54.840 0.019 0.000 0.891 173 L CB 1.767 43.875 42.059 0.082 0.000 1.456 173 L HN 0.187 nan 8.230 nan 0.000 0.416 174 A N 4.172 126.882 122.820 -0.183 0.000 2.365 174 A HA 0.939 5.250 4.320 -0.016 0.000 0.318 174 A C -1.300 176.083 177.584 -0.336 0.000 1.091 174 A CA -0.433 51.438 52.037 -0.278 0.000 0.763 174 A CB 1.244 20.000 19.000 -0.406 0.000 1.248 174 A HN 0.594 nan 8.150 nan 0.000 0.442 175 I N 1.271 121.645 120.570 -0.327 0.000 2.534 175 I HA 0.312 4.473 4.170 -0.016 0.000 0.288 175 I C -0.871 175.066 176.117 -0.300 0.000 1.077 175 I CA -0.394 60.729 61.300 -0.294 0.000 1.051 175 I CB 2.102 39.967 38.000 -0.227 0.000 1.234 175 I HN 0.712 nan 8.210 nan 0.000 0.425 176 D N 2.770 123.019 120.400 -0.251 0.000 2.772 176 D HA -0.133 4.498 4.640 -0.016 0.000 0.233 176 D C 0.028 176.215 176.300 -0.189 0.000 1.143 176 D CA 1.048 54.930 54.000 -0.198 0.000 0.700 176 D CB -1.056 39.639 40.800 -0.176 0.000 1.076 176 D HN 0.519 nan 8.370 nan 0.000 0.430 177 T N -0.334 114.105 114.554 -0.192 0.000 2.853 177 T HA 0.413 4.753 4.350 -0.016 0.000 0.298 177 T C 1.375 176.062 174.700 -0.022 0.000 0.978 177 T CA 0.596 62.635 62.100 -0.102 0.000 1.152 177 T CB 1.303 70.173 68.868 0.003 0.000 0.914 177 T HN 0.643 nan 8.240 nan 0.000 0.539 178 A N 2.916 125.723 122.820 -0.020 0.000 3.201 178 A HA -0.138 4.173 4.320 -0.016 0.000 0.260 178 A C 0.439 178.006 177.584 -0.029 0.000 1.222 178 A CA 0.431 52.463 52.037 -0.008 0.000 1.124 178 A CB -2.352 16.653 19.000 0.009 0.000 1.155 178 A HN 0.698 nan 8.150 nan 0.000 0.924 179 L N -0.967 120.226 121.223 -0.050 0.000 2.350 179 L HA 0.296 4.626 4.340 -0.016 0.000 0.275 179 L C -0.754 176.088 176.870 -0.047 0.000 1.099 179 L CA -1.719 53.088 54.840 -0.055 0.000 0.808 179 L CB 0.574 42.589 42.059 -0.073 0.000 1.149 179 L HN -0.001 nan 8.230 nan 0.000 0.442 180 P HA -0.173 nan 4.420 nan 0.000 0.216 180 P C 1.498 178.777 177.300 -0.035 0.000 1.150 180 P CA 1.207 64.287 63.100 -0.033 0.000 0.843 180 P CB 0.183 31.863 31.700 -0.033 0.000 0.787 181 S N -1.691 113.983 115.700 -0.044 0.000 2.469 181 S HA 0.145 4.606 4.470 -0.016 0.000 0.238 181 S C 1.151 175.722 174.600 -0.048 0.000 0.998 181 S CA 0.536 58.710 58.200 -0.045 0.000 0.957 181 S CB -1.288 61.881 63.200 -0.052 0.000 0.764 181 S HN 0.422 nan 8.310 nan 0.000 0.514 182 G N 0.742 109.509 108.800 -0.055 0.000 2.784 182 G HA2 -0.040 3.910 3.960 -0.016 0.000 0.686 182 G HA3 -0.040 3.910 3.960 -0.016 0.000 0.686 182 G C -0.868 173.962 174.900 -0.116 0.000 1.156 182 G CA -0.510 44.554 45.100 -0.060 0.000 0.757 182 G HN 0.489 nan 8.290 nan 0.000 0.642 183 E N 0.369 120.472 120.200 -0.162 0.000 2.354 183 E HA 0.444 4.785 4.350 -0.016 0.000 0.269 183 E C 0.218 176.541 176.600 -0.462 0.000 1.036 183 E CA -0.375 55.814 56.400 -0.351 0.000 0.876 183 E CB 0.742 30.154 29.700 -0.482 0.000 1.009 183 E HN 0.537 nan 8.360 nan 0.000 0.416 184 E N 3.994 123.905 120.200 -0.481 0.000 2.166 184 E HA 0.209 4.550 4.350 -0.016 0.000 0.275 184 E C -1.426 174.886 176.600 -0.480 0.000 0.941 184 E CA -0.706 55.481 56.400 -0.355 0.000 0.784 184 E CB 0.629 30.191 29.700 -0.229 0.000 1.115 184 E HN 0.381 nan 8.360 nan 0.000 0.399 185 F N 6.278 126.214 119.950 -0.022 0.000 2.308 185 F HA 0.325 4.843 4.527 -0.016 0.000 0.370 185 F C -1.741 174.060 175.800 0.001 0.000 1.100 185 F CA -1.966 56.040 58.000 0.010 0.000 1.108 185 F CB 0.900 39.931 39.000 0.051 0.000 1.293 185 F HN 0.334 nan 8.300 nan 0.000 0.478 186 P HA 0.335 nan 4.420 nan 0.000 0.277 186 P C -0.936 176.399 177.300 0.059 0.000 1.276 186 P CA -0.558 62.576 63.100 0.057 0.000 0.788 186 P CB 1.131 32.828 31.700 -0.005 0.000 1.114 187 R N -1.353 119.157 120.500 0.018 0.000 2.643 187 R HA 0.507 4.837 4.340 -0.016 0.000 0.269 187 R C -1.430 174.863 176.300 -0.012 0.000 1.037 187 R CA -0.769 55.330 56.100 -0.001 0.000 0.894 187 R CB 0.426 30.793 30.300 0.111 0.000 1.238 187 R HN 0.038 nan 8.270 nan 0.000 0.459 188 F N 2.861 122.865 119.950 0.090 0.000 2.444 188 F HA 0.264 4.780 4.527 -0.017 0.000 0.360 188 F C 1.381 177.105 175.800 -0.126 0.000 1.106 188 F CA -0.587 57.367 58.000 -0.076 0.000 1.170 188 F CB 1.657 40.543 39.000 -0.190 0.000 1.113 188 F HN 0.681 nan 8.300 nan 0.000 0.521 189 K N 0.675 121.121 120.400 0.077 0.000 2.334 189 K HA 0.203 4.514 4.320 -0.016 0.000 0.195 189 K C 0.177 176.718 176.600 -0.098 0.000 1.045 189 K CA 0.182 56.483 56.287 0.024 0.000 1.004 189 K CB 0.866 33.405 32.500 0.066 0.000 0.837 189 K HN 0.553 nan 8.250 nan 0.000 0.510 190 E N -0.009 120.046 120.200 -0.242 0.000 2.356 190 E HA 0.399 4.740 4.350 -0.016 0.000 0.275 190 E C -1.663 174.555 176.600 -0.636 0.000 0.904 190 E CA -0.914 55.232 56.400 -0.423 0.000 0.757 190 E CB 1.333 30.758 29.700 -0.459 0.000 1.232 190 E HN 0.007 nan 8.360 nan 0.000 0.442 191 F N 1.912 121.618 119.950 -0.406 0.000 2.563 191 F HA 0.557 5.074 4.527 -0.016 0.000 0.316 191 F C -0.757 174.795 175.800 -0.414 0.000 1.076 191 F CA -0.473 57.407 58.000 -0.200 0.000 0.921 191 F CB 1.574 40.512 39.000 -0.103 0.000 1.209 191 F HN 0.320 nan 8.300 nan 0.000 0.462 192 W N 5.018 126.485 121.300 0.278 0.000 2.647 192 W HA 0.570 5.224 4.660 -0.009 0.000 0.328 192 W C -1.350 175.276 176.519 0.178 0.000 1.018 192 W CA -0.651 56.767 57.345 0.122 0.000 1.245 192 W CB 1.896 31.395 29.460 0.065 0.000 1.356 192 W HN 0.237 nan 8.180 nan 0.000 0.443 193 I N 3.145 123.830 120.570 0.192 0.000 2.382 193 I HA 0.135 4.295 4.170 -0.016 0.000 0.286 193 I C 0.433 176.686 176.117 0.226 0.000 1.002 193 I CA -0.731 60.658 61.300 0.148 0.000 1.135 193 I CB 1.496 39.463 38.000 -0.055 0.000 1.288 193 I HN 0.340 nan 8.210 nan 0.000 0.448 194 E N 6.402 126.739 120.200 0.229 0.000 2.313 194 E HA 0.273 4.613 4.350 -0.016 0.000 0.276 194 E C -0.147 176.534 176.600 0.135 0.000 1.031 194 E CA -0.902 55.613 56.400 0.191 0.000 0.857 194 E CB 1.360 31.176 29.700 0.194 0.000 1.040 194 E HN 0.486 nan 8.360 nan 0.000 0.408 195 R N 3.717 124.293 120.500 0.126 0.000 2.480 195 R HA 0.067 4.397 4.340 -0.016 0.000 0.303 195 R C -1.842 174.322 176.300 -0.226 0.000 0.985 195 R CA -0.999 55.051 56.100 -0.082 0.000 1.051 195 R CB 0.311 30.617 30.300 0.010 0.000 0.935 195 R HN 0.491 nan 8.270 nan 0.000 0.410 196 P HA 0.132 nan 4.420 nan 0.000 0.276 196 P C -1.159 176.031 177.300 -0.183 0.000 1.244 196 P CA -0.277 62.665 63.100 -0.264 0.000 0.801 196 P CB 1.073 32.612 31.700 -0.269 0.000 1.006 197 K N 2.066 122.420 120.400 -0.076 0.000 2.126 197 K HA 0.210 4.520 4.320 -0.016 0.000 0.257 197 K C -1.634 174.948 176.600 -0.030 0.000 1.007 197 K CA -1.571 54.688 56.287 -0.047 0.000 0.928 197 K CB -0.117 32.375 32.500 -0.013 0.000 1.013 197 K HN 0.219 nan 8.250 nan 0.000 0.473 198 P HA -0.218 nan 4.420 nan 0.000 0.216 198 P C 0.919 178.219 177.300 0.001 0.000 1.154 198 P CA 1.580 64.667 63.100 -0.022 0.000 0.865 198 P CB 0.064 31.751 31.700 -0.022 0.000 0.789 199 T N -5.705 108.857 114.554 0.013 0.000 3.107 199 T HA 0.075 4.415 4.350 -0.016 0.000 0.249 199 T C 0.470 175.207 174.700 0.062 0.000 1.096 199 T CA -0.225 61.891 62.100 0.027 0.000 1.012 199 T CB -0.644 68.237 68.868 0.020 0.000 0.977 199 T HN -0.084 nan 8.240 nan 0.000 0.527 200 D N 2.331 122.782 120.400 0.086 0.000 2.455 200 D HA 0.175 4.805 4.640 -0.016 0.000 0.241 200 D C 0.813 177.266 176.300 0.255 0.000 1.138 200 D CA 0.008 54.095 54.000 0.144 0.000 0.877 200 D CB 0.980 41.860 40.800 0.133 0.000 1.187 200 D HN 0.107 nan 8.370 nan 0.000 0.451 201 K N 1.999 122.540 120.400 0.237 0.000 2.413 201 K HA 0.191 4.501 4.320 -0.016 0.000 0.204 201 K C 0.337 177.123 176.600 0.311 0.000 1.041 201 K CA -0.154 56.282 56.287 0.248 0.000 1.082 201 K CB 1.099 33.682 32.500 0.138 0.000 0.871 201 K HN 0.283 nan 8.250 nan 0.000 0.535 202 R N 0.187 120.878 120.500 0.319 0.000 2.854 202 R HA 0.539 4.869 4.340 -0.016 0.000 0.271 202 R C -1.235 174.967 176.300 -0.164 0.000 0.994 202 R CA -0.986 55.195 56.100 0.135 0.000 0.945 202 R CB 1.673 32.001 30.300 0.048 0.000 1.194 202 R HN -0.132 nan 8.270 nan 0.000 0.476 203 L N 0.182 121.171 121.223 -0.390 0.000 2.410 203 L HA 0.467 4.797 4.340 -0.016 0.000 0.270 203 L C -1.067 175.655 176.870 -0.246 0.000 0.983 203 L CA 0.027 54.525 54.840 -0.571 0.000 0.822 203 L CB 2.548 44.003 42.059 -1.007 0.000 1.285 203 L HN 0.546 nan 8.230 nan 0.000 0.409 204 T N 6.259 120.712 114.554 -0.168 0.000 2.749 204 T HA 0.648 4.989 4.350 -0.016 0.000 0.287 204 T C -0.284 174.358 174.700 -0.095 0.000 0.970 204 T CA 0.004 62.023 62.100 -0.136 0.000 0.980 204 T CB 0.311 69.107 68.868 -0.121 0.000 0.924 204 T HN 0.392 nan 8.240 nan 0.000 0.456 205 I N 3.529 124.045 120.570 -0.091 0.000 2.466 205 I HA 0.431 4.591 4.170 -0.016 0.000 0.289 205 I C -1.122 175.063 176.117 0.114 0.000 1.026 205 I CA -1.026 60.326 61.300 0.087 0.000 1.078 205 I CB 1.663 39.759 38.000 0.161 0.000 1.249 205 I HN 0.546 nan 8.210 nan 0.000 0.429 206 Y N 4.078 124.643 120.300 0.442 0.000 2.409 206 Y HA 0.789 5.328 4.550 -0.018 0.000 0.339 206 Y C 0.229 176.498 175.900 0.616 0.000 1.033 206 Y CA -0.731 57.646 58.100 0.461 0.000 1.094 206 Y CB 2.151 40.904 38.460 0.489 0.000 1.210 206 Y HN 0.589 nan 8.280 nan 0.000 0.456 207 A N 2.647 125.831 122.820 0.607 0.000 2.486 207 A HA 0.693 5.003 4.320 -0.016 0.000 0.300 207 A C -2.217 175.655 177.584 0.480 0.000 1.048 207 A CA -0.662 51.589 52.037 0.355 0.000 0.696 207 A CB 1.380 20.228 19.000 -0.253 0.000 1.278 207 A HN 0.649 nan 8.150 nan 0.000 0.405 208 L N 2.337 123.841 121.223 0.468 0.000 2.272 208 L HA 0.698 5.028 4.340 -0.016 0.000 0.289 208 L C -0.839 176.314 176.870 0.472 0.000 1.032 208 L CA -0.422 54.715 54.840 0.496 0.000 0.810 208 L CB 1.050 43.416 42.059 0.512 0.000 1.205 208 L HN 0.715 nan 8.230 nan 0.000 0.422 209 L N 4.734 126.277 121.223 0.533 0.000 2.317 209 L HA 0.624 4.954 4.340 -0.016 0.000 0.281 209 L C -1.353 175.692 176.870 0.291 0.000 1.024 209 L CA -0.265 54.823 54.840 0.413 0.000 0.810 209 L CB 1.433 43.765 42.059 0.455 0.000 1.240 209 L HN 0.672 nan 8.230 nan 0.000 0.427 210 D N 2.477 123.008 120.400 0.219 0.000 2.819 210 D HA 0.633 5.263 4.640 -0.016 0.000 0.232 210 D C -1.665 174.769 176.300 0.224 0.000 1.160 210 D CA -0.020 54.122 54.000 0.237 0.000 0.858 210 D CB 2.449 43.396 40.800 0.245 0.000 1.610 210 D HN 0.481 nan 8.370 nan 0.000 0.481 211 S N 2.421 118.232 115.700 0.185 0.000 2.565 211 S HA 0.498 4.959 4.470 -0.016 0.000 0.269 211 S C -2.179 172.187 174.600 -0.391 0.000 1.153 211 S CA -1.223 56.966 58.200 -0.019 0.000 0.835 211 S CB 1.580 64.760 63.200 -0.033 0.000 1.122 211 S HN 0.193 nan 8.310 nan 0.000 0.462 212 P HA -0.122 nan 4.420 nan 0.000 0.219 212 P C 0.157 177.192 177.300 -0.441 0.000 1.161 212 P CA 1.743 64.165 63.100 -1.130 0.000 0.909 212 P CB 0.097 31.411 31.700 -0.644 0.000 0.793 213 R N -2.093 118.262 120.500 -0.242 0.000 2.652 213 R HA 0.609 4.940 4.340 -0.016 0.000 0.372 213 R C -0.229 176.046 176.300 -0.041 0.000 1.104 213 R CA -0.108 55.928 56.100 -0.107 0.000 1.072 213 R CB 0.756 30.998 30.300 -0.096 0.000 1.367 213 R HN 0.104 nan 8.270 nan 0.000 0.577 214 A N -0.273 122.537 122.820 -0.015 0.000 2.605 214 A HA 0.624 4.934 4.320 -0.016 0.000 0.294 214 A C -0.731 176.928 177.584 0.124 0.000 1.062 214 A CA -0.689 51.383 52.037 0.058 0.000 0.682 214 A CB 1.284 20.302 19.000 0.031 0.000 1.278 214 A HN 0.117 nan 8.150 nan 0.000 0.410 215 T N -1.453 113.218 114.554 0.194 0.000 2.865 215 T HA 0.961 5.301 4.350 -0.016 0.000 0.294 215 T C -0.079 174.821 174.700 0.334 0.000 1.119 215 T CA -0.276 61.976 62.100 0.254 0.000 1.007 215 T CB 1.733 70.739 68.868 0.231 0.000 1.225 215 T HN 2.409 nan 8.240 nan 0.000 0.515 216 G N -0.805 108.223 108.800 0.380 0.000 2.579 216 G HA2 0.730 4.681 3.960 -0.016 0.000 0.292 216 G HA3 0.730 4.681 3.960 -0.016 0.000 0.292 216 G C -1.682 173.452 174.900 0.390 0.000 1.484 216 G CA -0.405 44.914 45.100 0.364 0.000 0.813 216 G HN 1.180 nan 8.290 nan 0.000 0.515 217 A N 0.251 123.187 122.820 0.193 0.000 2.343 217 A HA 0.869 5.180 4.320 -0.016 0.000 0.316 217 A C -1.564 176.006 177.584 -0.024 0.000 1.104 217 A CA -0.586 51.567 52.037 0.193 0.000 0.768 217 A CB 0.946 20.010 19.000 0.108 0.000 1.213 217 A HN 0.698 nan 8.150 nan 0.000 0.456 218 Y N 0.800 121.152 120.300 0.088 0.000 2.485 218 Y HA 0.597 5.141 4.550 -0.010 0.000 0.345 218 Y C 0.226 175.995 175.900 -0.218 0.000 0.998 218 Y CA -0.607 57.397 58.100 -0.160 0.000 1.059 218 Y CB 2.490 40.738 38.460 -0.353 0.000 1.234 218 Y HN 0.644 nan 8.280 nan 0.000 0.461 219 K N 3.663 123.898 120.400 -0.274 0.000 2.535 219 K HA 0.497 4.808 4.320 -0.016 0.000 0.253 219 K C -2.118 174.223 176.600 -0.432 0.000 0.953 219 K CA -0.401 55.705 56.287 -0.303 0.000 0.863 219 K CB 0.654 33.068 32.500 -0.143 0.000 1.111 219 K HN 0.530 nan 8.250 nan 0.000 0.431 220 F N 2.599 122.461 119.950 -0.146 0.000 2.450 220 F HA 0.422 4.943 4.527 -0.011 0.000 0.332 220 F C -0.109 175.600 175.800 -0.152 0.000 1.093 220 F CA -0.920 57.011 58.000 -0.115 0.000 1.003 220 F CB 2.013 40.932 39.000 -0.135 0.000 1.151 220 F HN 0.020 nan 8.300 nan 0.000 0.474 221 V N 4.454 124.427 119.914 0.099 0.000 2.380 221 V HA 0.368 4.479 4.120 -0.016 0.000 0.286 221 V C -0.125 175.999 176.094 0.051 0.000 1.015 221 V CA -0.681 61.631 62.300 0.019 0.000 0.834 221 V CB 1.205 33.029 31.823 0.002 0.000 1.009 221 V HN 0.594 nan 8.190 nan 0.000 0.428 225 G N 0.094 108.893 108.800 -0.003 0.000 2.335 225 G HA2 0.239 4.190 3.960 -0.016 0.000 0.291 225 G HA3 0.239 4.190 3.960 -0.016 0.000 0.291 225 G C 0.312 175.239 174.900 0.046 0.000 1.261 225 G CA 0.054 45.175 45.100 0.035 0.000 0.871 225 G HN 0.676 nan 8.290 nan 0.000 0.491 226 R N -0.128 120.398 120.500 0.043 0.000 2.112 226 R HA -0.090 4.241 4.340 -0.016 0.000 0.242 226 R C -0.207 176.123 176.300 0.051 0.000 1.137 226 R CA 2.035 58.158 56.100 0.039 0.000 0.944 226 R CB -0.300 30.018 30.300 0.031 0.000 0.857 226 R HN 0.472 nan 8.270 nan 0.000 0.435 227 D N -0.408 120.028 120.400 0.061 0.000 2.198 227 D HA 0.203 4.833 4.640 -0.016 0.000 0.247 227 D C -0.981 175.385 176.300 0.110 0.000 1.010 227 D CA -0.073 53.983 54.000 0.094 0.000 0.880 227 D CB 2.063 42.915 40.800 0.087 0.000 1.209 227 D HN -0.033 nan 8.370 nan 0.000 0.451 228 T N 1.024 115.679 114.554 0.169 0.000 2.758 228 T HA 0.396 4.737 4.350 -0.016 0.000 0.285 228 T C -0.143 174.723 174.700 0.276 0.000 0.981 228 T CA -0.501 61.696 62.100 0.161 0.000 0.965 228 T CB 0.893 69.826 68.868 0.109 0.000 0.927 228 T HN -0.027 nan 8.240 nan 0.000 0.448 229 V N 4.512 124.550 119.914 0.206 0.000 2.483 229 V HA 0.509 4.620 4.120 -0.016 0.000 0.295 229 V C -0.153 176.082 176.094 0.236 0.000 1.035 229 V CA -0.738 61.702 62.300 0.232 0.000 0.896 229 V CB 1.872 33.788 31.823 0.154 0.000 0.986 229 V HN 0.640 nan 8.190 nan 0.000 0.447 230 V N 3.872 123.974 119.914 0.313 0.000 2.350 230 V HA 0.330 4.441 4.120 -0.016 0.000 0.285 230 V C -0.099 176.150 176.094 0.258 0.000 1.014 230 V CA -0.575 61.906 62.300 0.302 0.000 0.831 230 V CB 1.539 33.628 31.823 0.443 0.000 1.000 230 V HN 0.922 nan 8.190 nan 0.000 0.433 231 D N 3.967 124.469 120.400 0.171 0.000 2.308 231 D HA 0.377 5.007 4.640 -0.016 0.000 0.251 231 D C -0.932 175.398 176.300 0.050 0.000 1.127 231 D CA 0.000 54.056 54.000 0.092 0.000 0.876 231 D CB 1.959 42.791 40.800 0.053 0.000 1.176 231 D HN 0.314 nan 8.370 nan 0.000 0.446 232 V N 4.446 124.292 119.914 -0.114 0.000 2.487 232 V HA 0.298 4.408 4.120 -0.016 0.000 0.298 232 V C -0.135 175.748 176.094 -0.351 0.000 1.028 232 V CA -0.810 61.313 62.300 -0.294 0.000 0.860 232 V CB 1.611 33.113 31.823 -0.535 0.000 0.991 232 V HN 0.561 nan 8.190 nan 0.000 0.427 233 Q N 3.213 122.851 119.800 -0.271 0.000 2.340 233 Q HA 0.743 5.073 4.340 -0.016 0.000 0.268 233 Q C -0.749 175.101 176.000 -0.250 0.000 1.031 233 Q CA -0.375 55.316 55.803 -0.187 0.000 0.804 233 Q CB 2.138 30.803 28.738 -0.121 0.000 1.286 233 Q HN 0.944 nan 8.270 nan 0.000 0.448 234 S N 2.865 118.430 115.700 -0.225 0.000 2.569 234 S HA 0.661 5.122 4.470 -0.016 0.000 0.280 234 S C -1.177 173.244 174.600 -0.297 0.000 1.111 234 S CA -0.993 56.945 58.200 -0.437 0.000 0.887 234 S CB 1.882 64.757 63.200 -0.541 0.000 1.095 234 S HN 0.603 nan 8.310 nan 0.000 0.476 235 K N 2.203 122.387 120.400 -0.359 0.000 2.616 235 K HA 0.470 4.780 4.320 -0.016 0.000 0.241 235 K C -0.712 175.616 176.600 -0.454 0.000 0.961 235 K CA -0.396 55.678 56.287 -0.354 0.000 0.942 235 K CB 1.296 33.665 32.500 -0.219 0.000 1.153 235 K HN 0.806 nan 8.250 nan 0.000 0.452 236 I N -0.752 119.548 120.570 -0.450 0.000 2.607 236 I HA 0.567 4.727 4.170 -0.016 0.000 0.305 236 I C -1.175 174.612 176.117 -0.550 0.000 0.995 236 I CA -0.978 60.140 61.300 -0.303 0.000 1.148 236 I CB 0.965 38.947 38.000 -0.030 0.000 1.323 236 I HN 0.386 nan 8.210 nan 0.000 0.461 237 Y N 4.433 124.757 120.300 0.039 0.000 2.373 237 Y HA 0.543 5.079 4.550 -0.024 0.000 0.336 237 Y C -0.500 175.417 175.900 0.029 0.000 0.979 237 Y CA -0.795 57.321 58.100 0.026 0.000 1.080 237 Y CB 1.929 40.402 38.460 0.022 0.000 1.190 237 Y HN 0.415 nan 8.280 nan 0.000 0.446 238 L N 4.021 125.327 121.223 0.138 0.000 2.319 238 L HA 0.405 4.735 4.340 -0.016 0.000 0.280 238 L C 1.574 178.494 176.870 0.084 0.000 1.099 238 L CA -0.188 54.699 54.840 0.079 0.000 0.828 238 L CB 1.281 43.361 42.059 0.034 0.000 1.150 238 L HN 0.756 nan 8.230 nan 0.000 0.442 239 R N 1.320 121.858 120.500 0.063 0.000 2.200 239 R HA 0.020 4.351 4.340 -0.016 0.000 0.208 239 R C -0.305 176.013 176.300 0.029 0.000 1.033 239 R CA 0.695 56.828 56.100 0.055 0.000 1.000 239 R CB 0.373 30.709 30.300 0.060 0.000 0.906 239 R HN 0.803 nan 8.270 nan 0.000 0.462 240 D N -1.082 119.325 120.400 0.011 0.000 2.755 240 D HA 0.112 4.743 4.640 -0.016 0.000 0.277 240 D C -1.593 174.697 176.300 -0.017 0.000 1.261 240 D CA -0.674 53.324 54.000 -0.003 0.000 0.759 240 D CB 1.104 41.898 40.800 -0.010 0.000 1.279 240 D HN -0.222 nan 8.370 nan 0.000 0.420 241 K N 0.486 120.874 120.400 -0.021 0.000 2.524 241 K HA 0.344 4.655 4.320 -0.016 0.000 0.279 241 K C -0.014 176.557 176.600 -0.048 0.000 0.993 241 K CA 0.031 56.299 56.287 -0.031 0.000 1.030 241 K CB 0.401 32.883 32.500 -0.029 0.000 0.891 241 K HN 0.373 nan 8.250 nan 0.000 0.488 242 V N -1.410 118.469 119.914 -0.058 0.000 2.914 242 V HA 0.551 4.661 4.120 -0.016 0.000 0.314 242 V C 1.066 177.110 176.094 -0.083 0.000 1.084 242 V CA -0.503 61.750 62.300 -0.079 0.000 0.963 242 V CB 1.685 33.451 31.823 -0.095 0.000 1.025 242 V HN 0.750 nan 8.190 nan 0.000 0.432 243 G N 1.020 109.764 108.800 -0.093 0.000 2.394 243 G HA2 0.051 4.002 3.960 -0.016 0.000 0.215 243 G HA3 0.051 4.002 3.960 -0.016 0.000 0.215 243 G C 0.505 175.341 174.900 -0.106 0.000 1.165 243 G CA 0.922 45.968 45.100 -0.091 0.000 0.784 243 G HN 0.855 nan 8.290 nan 0.000 0.535 244 K N -0.924 119.396 120.400 -0.134 0.000 2.523 244 K HA 0.543 4.854 4.320 -0.016 0.000 0.257 244 K C -2.269 174.201 176.600 -0.216 0.000 0.932 244 K CA -0.848 55.340 56.287 -0.165 0.000 0.812 244 K CB 2.083 34.487 32.500 -0.160 0.000 1.326 244 K HN 0.025 nan 8.250 nan 0.000 0.433 245 L N 2.202 123.281 121.223 -0.240 0.000 2.356 245 L HA 0.619 4.950 4.340 -0.016 0.000 0.277 245 L C -0.592 176.038 176.870 -0.399 0.000 0.996 245 L CA 0.003 54.678 54.840 -0.275 0.000 0.822 245 L CB 1.911 43.859 42.059 -0.186 0.000 1.256 245 L HN 0.717 nan 8.230 nan 0.000 0.413 246 G N 4.674 113.153 108.800 -0.535 0.000 2.384 246 G HA2 0.570 4.521 3.960 -0.016 0.000 0.316 246 G HA3 0.570 4.521 3.960 -0.016 0.000 0.316 246 G C -1.153 173.540 174.900 -0.344 0.000 1.160 246 G CA -0.378 44.298 45.100 -0.706 0.000 0.936 246 G HN 0.451 nan 8.290 nan 0.000 0.455 247 V N 2.035 121.819 119.914 -0.218 0.000 2.539 247 V HA 0.586 4.696 4.120 -0.016 0.000 0.292 247 V C 1.166 177.255 176.094 -0.007 0.000 1.045 247 V CA 0.310 62.452 62.300 -0.264 0.000 0.945 247 V CB 1.204 32.575 31.823 -0.755 0.000 0.993 247 V HN 1.785 nan 8.190 nan 0.000 0.464 248 A N 4.070 126.866 122.820 -0.041 0.000 2.704 248 A HA -0.103 4.207 4.320 -0.016 0.000 0.299 248 A C -1.343 176.361 177.584 0.199 0.000 1.507 248 A CA 0.423 52.439 52.037 -0.036 0.000 0.776 248 A CB -1.954 16.749 19.000 -0.495 0.000 1.027 248 A HN 0.689 nan 8.150 nan 0.000 0.475 249 P HA 0.423 nan 4.420 nan 0.000 0.269 249 P C -0.119 177.256 177.300 0.124 0.000 1.215 249 P CA 0.288 63.522 63.100 0.224 0.000 0.780 249 P CB 0.832 32.611 31.700 0.131 0.000 0.898 250 L N 1.457 122.762 121.223 0.136 0.000 2.388 250 L HA 0.536 4.866 4.340 -0.016 0.000 0.264 250 L C 0.053 176.962 176.870 0.066 0.000 0.998 250 L CA -0.422 54.459 54.840 0.069 0.000 0.817 250 L CB 2.537 44.650 42.059 0.090 0.000 1.338 250 L HN 0.295 nan 8.230 nan 0.000 0.414 251 T N 0.716 115.305 114.554 0.059 0.000 2.928 251 T HA 0.524 4.864 4.350 -0.016 0.000 0.296 251 T C -0.766 174.008 174.700 0.124 0.000 1.000 251 T CA -0.422 61.738 62.100 0.101 0.000 0.989 251 T CB 2.018 70.971 68.868 0.143 0.000 1.005 251 T HN 0.555 nan 8.240 nan 0.000 0.442 255 L N 6.294 127.180 121.223 -0.562 0.000 2.276 255 L HA 0.576 4.906 4.340 -0.016 0.000 0.194 255 L C -0.423 176.224 176.870 -0.372 0.000 1.099 255 L CA 1.413 56.051 54.840 -0.336 0.000 0.800 255 L CB 0.012 41.897 42.059 -0.291 0.000 0.994 255 L HN 0.526 nan 8.230 nan 0.000 0.475 256 F N -2.059 117.470 119.950 -0.702 0.000 2.668 256 F HA 0.775 5.293 4.527 -0.015 0.000 0.309 256 F C -0.393 175.185 175.800 -0.370 0.000 1.117 256 F CA -0.441 57.290 58.000 -0.449 0.000 0.951 256 F CB 0.703 39.601 39.000 -0.169 0.000 1.323 256 F HN 0.088 nan 8.300 nan 0.000 0.451 257 G N 0.007 108.977 108.800 0.284 0.000 2.606 257 G HA2 0.542 4.492 3.960 -0.016 0.000 0.300 257 G HA3 0.542 4.492 3.960 -0.016 0.000 0.300 257 G C -2.944 172.166 174.900 0.351 0.000 1.360 257 G CA -1.083 44.222 45.100 0.342 0.000 0.783 257 G HN 0.431 nan 8.290 nan 0.000 0.484 258 P HA -0.115 nan 4.420 nan 0.000 0.222 258 P C 1.048 178.506 177.300 0.263 0.000 1.147 258 P CA 1.344 64.575 63.100 0.217 0.000 0.790 258 P CB -0.132 31.664 31.700 0.160 0.000 0.780 259 N N 0.347 119.257 118.700 0.349 0.000 2.457 259 N HA -0.137 4.594 4.740 -0.016 0.000 0.180 259 N C 0.726 176.482 175.510 0.410 0.000 1.050 259 N CA 0.055 53.354 53.050 0.415 0.000 0.906 259 N CB -0.356 38.419 38.487 0.480 0.000 0.968 259 N HN 0.248 nan 8.380 nan 0.000 0.445 260 Q N -0.973 119.051 119.800 0.375 0.000 3.737 260 Q HA 0.325 4.655 4.340 -0.016 0.000 0.182 260 Q C -3.139 173.022 176.000 0.268 0.000 0.855 260 Q CA -1.665 54.325 55.803 0.310 0.000 0.781 260 Q CB 1.142 30.082 28.738 0.337 0.000 1.464 260 Q HN 0.012 nan 8.270 nan 0.000 0.462 261 P HA -0.106 nan 4.420 nan 0.000 0.269 261 P C -0.007 177.243 177.300 -0.083 0.000 1.211 261 P CA 0.203 63.346 63.100 0.073 0.000 0.781 261 P CB 1.205 32.919 31.700 0.022 0.000 0.877 262 S N 2.014 117.449 115.700 -0.441 0.000 2.533 262 S HA 0.129 4.590 4.470 -0.016 0.000 0.282 262 S C -0.728 173.669 174.600 -0.339 0.000 1.304 262 S CA -1.141 56.652 58.200 -0.678 0.000 1.063 262 S CB -0.385 61.866 63.200 -1.581 0.000 0.881 262 S HN 0.354 nan 8.310 nan 0.000 0.493 263 P HA 0.077 nan 4.420 nan 0.000 0.219 263 P C 0.161 177.383 177.300 -0.129 0.000 1.150 263 P CA 0.557 63.583 63.100 -0.123 0.000 0.814 263 P CB -0.015 31.641 31.700 -0.074 0.000 0.787 264 A N 0.199 122.918 122.820 -0.168 0.000 2.303 264 A HA 0.310 4.620 4.320 -0.016 0.000 0.317 264 A C -0.052 177.436 177.584 -0.160 0.000 1.149 264 A CA -0.720 51.240 52.037 -0.129 0.000 0.822 264 A CB -0.095 18.848 19.000 -0.095 0.000 1.131 264 A HN 0.055 nan 8.150 nan 0.000 0.493 265 N N 2.264 120.908 118.700 -0.094 0.000 2.416 265 N HA 0.006 4.736 4.740 -0.016 0.000 0.271 265 N C -0.720 174.757 175.510 -0.055 0.000 1.245 265 N CA 0.111 53.117 53.050 -0.073 0.000 0.940 265 N CB 0.251 38.723 38.487 -0.025 0.000 1.175 265 N HN 0.599 nan 8.380 nan 0.000 0.483 266 N N 2.033 120.676 118.700 -0.095 0.000 2.314 266 N HA 0.054 4.784 4.740 -0.016 0.000 0.304 266 N C 0.156 175.666 175.510 0.000 0.000 1.073 266 N CA -0.543 52.472 53.050 -0.058 0.000 0.822 266 N CB 1.095 39.505 38.487 -0.128 0.000 1.280 266 N HN 0.433 nan 8.380 nan 0.000 0.489 267 Y N 1.377 121.702 120.300 0.042 0.000 2.583 267 Y HA 0.308 4.848 4.550 -0.016 0.000 0.293 267 Y C 0.125 176.055 175.900 0.051 0.000 1.157 267 Y CA 0.034 58.158 58.100 0.040 0.000 1.315 267 Y CB 0.032 38.518 38.460 0.045 0.000 1.021 267 Y HN 0.184 nan 8.280 nan 0.000 0.536 268 R N 2.067 122.317 120.500 -0.417 0.000 2.202 268 R HA 0.199 4.530 4.340 -0.016 0.000 0.334 268 R C -2.129 174.180 176.300 0.015 0.000 1.036 268 R CA -1.760 54.176 56.100 -0.272 0.000 0.878 268 R CB 0.670 30.787 30.300 -0.306 0.000 1.067 268 R HN 0.101 nan 8.270 nan 0.000 0.457 269 P HA -0.125 nan 4.420 nan 0.000 0.219 269 P C -0.631 176.759 177.300 0.151 0.000 1.150 269 P CA 1.257 64.376 63.100 0.033 0.000 0.814 269 P CB 0.448 32.104 31.700 -0.073 0.000 0.787 270 E N -1.464 118.657 120.200 -0.132 0.000 2.429 270 E HA 0.629 4.970 4.350 -0.016 0.000 0.276 270 E C -1.230 174.888 176.600 -0.803 0.000 0.953 270 E CA -0.926 55.237 56.400 -0.395 0.000 0.787 270 E CB 2.121 31.599 29.700 -0.371 0.000 1.307 270 E HN -0.180 nan 8.360 nan 0.000 0.458 271 L N 2.422 122.914 121.223 -1.220 0.000 2.596 271 L HA 0.433 4.764 4.340 -0.016 0.000 0.265 271 L C -2.087 174.193 176.870 -0.983 0.000 0.962 271 L CA -0.358 53.724 54.840 -1.264 0.000 0.891 271 L CB 1.002 42.256 42.059 -1.342 0.000 1.248 271 L HN 0.842 nan 8.230 nan 0.000 0.410 272 H N 0.290 118.969 119.070 -0.652 0.000 3.020 272 H HA 0.310 4.857 4.556 -0.016 0.000 0.303 272 H C -1.276 174.047 175.328 -0.008 0.000 1.332 272 H CA -0.861 55.023 56.048 -0.273 0.000 1.282 272 H CB 0.496 30.180 29.762 -0.129 0.000 1.928 272 H HN 0.212 nan 8.280 nan 0.000 0.519 273 D N 0.487 121.050 120.400 0.272 0.000 2.333 273 D HA 0.187 4.818 4.640 -0.016 0.000 0.208 273 D C -0.250 176.238 176.300 0.313 0.000 0.984 273 D CA 0.853 55.016 54.000 0.272 0.000 0.873 273 D CB 0.501 41.435 40.800 0.224 0.000 0.935 273 D HN 0.425 nan 8.370 nan 0.000 0.521 274 S N -1.215 114.712 115.700 0.380 0.000 2.550 274 S HA 0.279 4.739 4.470 -0.016 0.000 0.270 274 S C 0.077 174.806 174.600 0.216 0.000 1.145 274 S CA -0.957 57.423 58.200 0.301 0.000 0.852 274 S CB 1.680 64.994 63.200 0.191 0.000 1.119 274 S HN 0.298 nan 8.310 nan 0.000 0.465 275 N N -0.330 118.434 118.700 0.106 0.000 2.160 275 N HA 0.416 5.147 4.740 -0.016 0.000 0.226 275 N C 0.255 175.658 175.510 -0.178 0.000 1.256 275 N CA -0.610 52.381 53.050 -0.097 0.000 0.890 275 N CB 1.180 39.565 38.487 -0.169 0.000 1.116 275 N HN 0.675 nan 8.380 nan 0.000 0.517 276 G N 0.708 109.370 108.800 -0.231 0.000 2.579 276 G HA2 0.426 4.377 3.960 -0.016 0.000 0.292 276 G HA3 0.426 4.377 3.960 -0.016 0.000 0.292 276 G C -2.362 172.151 174.900 -0.645 0.000 1.484 276 G CA -0.772 43.762 45.100 -0.943 0.000 0.813 276 G HN 0.110 nan 8.290 nan 0.000 0.515 277 L N 1.370 122.157 121.223 -0.727 0.000 2.272 277 L HA 0.815 5.146 4.340 -0.016 0.000 0.289 277 L C 0.219 177.016 176.870 -0.121 0.000 1.032 277 L CA -0.572 54.088 54.840 -0.301 0.000 0.810 277 L CB 1.500 43.364 42.059 -0.325 0.000 1.205 277 L HN 0.520 nan 8.230 nan 0.000 0.422 278 S N 5.863 121.730 115.700 0.279 0.000 2.475 278 S HA 0.813 5.273 4.470 -0.016 0.000 0.298 278 S C -0.601 174.278 174.600 0.464 0.000 1.119 278 S CA -0.589 57.958 58.200 0.579 0.000 1.085 278 S CB 0.502 64.213 63.200 0.852 0.000 1.028 278 S HN 0.568 nan 8.310 nan 0.000 0.489 279 I N 3.718 124.524 120.570 0.394 0.000 2.619 279 I HA 0.303 4.464 4.170 -0.016 0.000 0.292 279 I C -0.539 175.697 176.117 0.198 0.000 1.100 279 I CA -0.648 60.782 61.300 0.216 0.000 1.043 279 I CB 2.323 40.299 38.000 -0.041 0.000 1.239 279 I HN 0.722 nan 8.210 nan 0.000 0.420 280 H N 5.305 124.311 119.070 -0.107 0.000 2.673 280 H HA 0.636 5.183 4.556 -0.015 0.000 0.293 280 H C -0.179 174.947 175.328 -0.335 0.000 1.065 280 H CA -0.711 54.976 56.048 -0.601 0.000 1.236 280 H CB 1.111 30.367 29.762 -0.842 0.000 1.389 280 H HN 0.827 nan 8.280 nan 0.000 0.481 281 A N 2.860 125.585 122.820 -0.158 0.000 2.386 281 A HA 0.184 4.495 4.320 -0.016 0.000 0.246 281 A C 1.676 179.123 177.584 -0.228 0.000 1.089 281 A CA 0.234 52.196 52.037 -0.126 0.000 0.790 281 A CB 0.007 18.995 19.000 -0.019 0.000 1.042 281 A HN 0.991 nan 8.150 nan 0.000 0.497 282 G N 0.111 108.829 108.800 -0.137 0.000 2.450 282 G HA2 -0.304 3.646 3.960 -0.016 0.000 0.220 282 G HA3 -0.304 3.646 3.960 -0.016 0.000 0.220 282 G C 0.990 175.810 174.900 -0.134 0.000 1.130 282 G CA 1.152 46.165 45.100 -0.145 0.000 0.760 282 G HN 1.015 nan 8.290 nan 0.000 0.557 283 N N -0.678 117.973 118.700 -0.082 0.000 2.383 283 N HA 0.284 5.015 4.740 -0.016 0.000 0.192 283 N C 1.508 176.984 175.510 -0.056 0.000 1.141 283 N CA 0.667 53.688 53.050 -0.048 0.000 0.851 283 N CB 0.112 38.600 38.487 0.001 0.000 0.976 283 N HN 0.351 nan 8.380 nan 0.000 0.465 284 G N 0.794 109.506 108.800 -0.147 0.000 2.195 284 G HA2 -0.344 3.606 3.960 -0.016 0.000 0.246 284 G HA3 -0.344 3.606 3.960 -0.016 0.000 0.246 284 G C -0.178 174.745 174.900 0.038 0.000 0.984 284 G CA 0.142 45.182 45.100 -0.099 0.000 0.633 284 G HN 0.590 nan 8.290 nan 0.000 0.525 285 E N -0.286 119.937 120.200 0.037 0.000 2.373 285 E HA 0.364 4.705 4.350 -0.016 0.000 0.267 285 E C -0.445 176.211 176.600 0.093 0.000 1.032 285 E CA -0.785 55.692 56.400 0.129 0.000 0.889 285 E CB 0.332 30.113 29.700 0.134 0.000 0.984 285 E HN 0.317 nan 8.360 nan 0.000 0.425 286 W N 4.492 125.925 121.300 0.222 0.000 2.433 286 W HA 0.441 5.092 4.660 -0.014 0.000 0.315 286 W C -0.382 176.295 176.519 0.263 0.000 1.087 286 W CA -0.350 57.128 57.345 0.221 0.000 1.205 286 W CB 0.861 30.418 29.460 0.162 0.000 1.288 286 W HN 0.342 nan 8.180 nan 0.000 0.504 287 I N 3.304 124.147 120.570 0.454 0.000 2.545 287 I HA 0.354 4.514 4.170 -0.016 0.000 0.292 287 I C -0.932 175.427 176.117 0.403 0.000 1.040 287 I CA -0.999 60.503 61.300 0.336 0.000 1.068 287 I CB 1.897 39.955 38.000 0.097 0.000 1.251 287 I HN 0.422 nan 8.210 nan 0.000 0.424 288 W N 6.997 128.392 121.300 0.157 0.000 2.619 288 W HA 0.546 5.196 4.660 -0.016 0.000 0.327 288 W C -1.244 175.261 176.519 -0.023 0.000 1.027 288 W CA -0.827 56.582 57.345 0.106 0.000 1.233 288 W CB 1.889 31.461 29.460 0.188 0.000 1.370 288 W HN 0.474 nan 8.180 nan 0.000 0.453 289 R N 7.509 127.616 120.500 -0.655 0.000 2.310 289 R HA 0.439 4.770 4.340 -0.016 0.000 0.316 289 R C -2.754 172.937 176.300 -1.014 0.000 1.004 289 R CA -2.086 53.599 56.100 -0.691 0.000 0.900 289 R CB 0.835 30.872 30.300 -0.438 0.000 1.152 289 R HN 0.089 nan 8.270 nan 0.000 0.513 290 P HA 0.004 nan 4.420 nan 0.000 0.266 290 P C -0.467 176.404 177.300 -0.715 0.000 1.195 290 P CA 0.079 62.753 63.100 -0.710 0.000 0.768 290 P CB 0.564 32.167 31.700 -0.163 0.000 0.838 291 L N 3.306 124.070 121.223 -0.764 0.000 2.439 291 L HA 0.327 4.657 4.340 -0.016 0.000 0.261 291 L C 0.807 177.048 176.870 -1.048 0.000 1.153 291 L CA -0.172 54.158 54.840 -0.850 0.000 0.808 291 L CB 0.304 41.863 42.059 -0.834 0.000 1.126 291 L HN 0.403 nan 8.230 nan 0.000 0.460 292 N N 0.751 119.045 118.700 -0.677 0.000 2.262 292 N HA 0.209 4.939 4.740 -0.016 0.000 0.295 292 N C -1.169 174.310 175.510 -0.052 0.000 1.161 292 N CA -0.581 52.254 53.050 -0.358 0.000 0.767 292 N CB 2.009 40.354 38.487 -0.235 0.000 1.499 292 N HN 0.552 nan 8.380 nan 0.000 0.476 293 N N 1.503 120.332 118.700 0.215 0.000 3.044 293 N HA 0.214 4.944 4.740 -0.016 0.000 0.254 293 N C -2.409 173.166 175.510 0.109 0.000 1.253 293 N CA -1.372 51.817 53.050 0.232 0.000 0.944 293 N CB 0.777 39.454 38.487 0.317 0.000 1.217 293 N HN 0.284 nan 8.380 nan 0.000 0.498 294 P HA 0.007 nan 4.420 nan 0.000 0.270 294 P C 0.174 177.453 177.300 -0.036 0.000 1.223 294 P CA -0.200 62.903 63.100 0.005 0.000 0.785 294 P CB 1.222 32.917 31.700 -0.009 0.000 0.923 295 K N 0.066 120.407 120.400 -0.098 0.000 2.296 295 K HA 0.004 4.315 4.320 -0.016 0.000 0.200 295 K C 0.606 176.875 176.600 -0.551 0.000 1.048 295 K CA 1.084 57.193 56.287 -0.297 0.000 0.966 295 K CB -0.079 32.218 32.500 -0.337 0.000 0.754 295 K HN 0.616 nan 8.250 nan 0.000 0.466 296 H N -0.889 118.186 119.070 0.009 0.000 2.961 296 H HA 0.114 4.661 4.556 -0.016 0.000 0.371 296 H C -0.712 174.611 175.328 -0.008 0.000 1.190 296 H CA -1.501 54.547 56.048 0.000 0.000 1.138 296 H CB 1.256 31.015 29.762 -0.005 0.000 1.816 296 H HN -0.133 nan 8.280 nan 0.000 0.551 297 L N 1.940 123.239 121.223 0.127 0.000 2.628 297 L HA 0.193 4.524 4.340 -0.016 0.000 0.292 297 L C -0.221 176.667 176.870 0.030 0.000 1.250 297 L CA 0.480 55.354 54.840 0.056 0.000 0.892 297 L CB -0.296 41.787 42.059 0.041 0.000 1.138 297 L HN 0.755 nan 8.230 nan 0.000 0.502 298 A N 5.160 127.976 122.820 -0.006 0.000 2.381 298 A HA 0.721 5.031 4.320 -0.016 0.000 0.299 298 A C -1.312 176.231 177.584 -0.068 0.000 1.049 298 A CA -0.583 51.431 52.037 -0.040 0.000 0.715 298 A CB 1.569 20.536 19.000 -0.054 0.000 1.222 298 A HN 0.518 nan 8.150 nan 0.000 0.428 299 V N 2.002 121.866 119.914 -0.083 0.000 2.448 299 V HA 0.639 4.750 4.120 -0.016 0.000 0.295 299 V C 0.024 176.033 176.094 -0.142 0.000 1.025 299 V CA -0.363 61.875 62.300 -0.103 0.000 0.859 299 V CB 1.786 33.559 31.823 -0.083 0.000 0.988 299 V HN 0.895 nan 8.190 nan 0.000 0.431 300 S N 2.714 118.315 115.700 -0.165 0.000 2.513 300 S HA 0.714 5.175 4.470 -0.016 0.000 0.299 300 S C -0.437 174.016 174.600 -0.245 0.000 1.087 300 S CA -0.613 57.447 58.200 -0.233 0.000 1.012 300 S CB 1.871 64.946 63.200 -0.208 0.000 1.044 300 S HN 0.713 nan 8.310 nan 0.000 0.485 301 S N 1.856 117.327 115.700 -0.382 0.000 2.532 301 S HA 0.614 5.074 4.470 -0.016 0.000 0.299 301 S C -1.359 172.958 174.600 -0.472 0.000 1.105 301 S CA -0.593 57.428 58.200 -0.298 0.000 1.018 301 S CB 0.459 63.526 63.200 -0.222 0.000 1.021 301 S HN 0.551 nan 8.310 nan 0.000 0.483 302 F N 2.465 122.332 119.950 -0.139 0.000 2.359 302 F HA 0.355 4.872 4.527 -0.016 0.000 0.370 302 F C 1.115 176.876 175.800 -0.066 0.000 1.077 302 F CA -0.680 57.268 58.000 -0.086 0.000 1.136 302 F CB 0.748 39.707 39.000 -0.069 0.000 1.387 302 F HN 0.575 nan 8.300 nan 0.000 0.468 306 N N 2.465 121.188 118.700 0.038 0.000 2.726 306 N HA -0.089 4.641 4.740 -0.016 0.000 0.253 306 N C -2.545 172.819 175.510 -0.243 0.000 1.059 306 N CA 1.022 54.002 53.050 -0.117 0.000 0.701 306 N CB -1.003 37.439 38.487 -0.075 0.000 0.899 306 N HN 0.458 nan 8.380 nan 0.000 0.548 307 P HA -0.037 nan 4.420 nan 0.000 0.267 307 P C 0.358 177.392 177.300 -0.443 0.000 1.200 307 P CA 0.318 63.206 63.100 -0.354 0.000 0.772 307 P CB 0.749 32.216 31.700 -0.388 0.000 0.855 308 Q N 0.630 120.200 119.800 -0.383 0.000 2.396 308 Q HA 0.297 4.628 4.340 -0.016 0.000 0.209 308 Q C 0.870 176.719 176.000 -0.251 0.000 0.906 308 Q CA 0.349 55.936 55.803 -0.361 0.000 0.927 308 Q CB 0.491 28.923 28.738 -0.510 0.000 1.069 308 Q HN 0.765 nan 8.270 nan 0.000 0.523 309 G N 0.961 109.593 108.800 -0.281 0.000 2.384 309 G HA2 0.375 4.326 3.960 -0.016 0.000 0.300 309 G HA3 0.375 4.326 3.960 -0.016 0.000 0.300 309 G C -1.791 172.662 174.900 -0.746 0.000 1.582 309 G CA -0.886 43.872 45.100 -0.571 0.000 0.875 309 G HN 0.142 nan 8.290 nan 0.000 0.628 310 F N -0.854 118.268 119.950 -1.380 0.000 2.678 310 F HA 0.935 5.451 4.527 -0.017 0.000 0.308 310 F C -0.073 175.239 175.800 -0.814 0.000 1.118 310 F CA -0.567 56.903 58.000 -0.884 0.000 0.959 310 F CB 1.654 40.416 39.000 -0.396 0.000 1.305 310 F HN 1.410 nan 8.300 nan 0.000 0.443 311 G N 1.501 110.243 108.800 -0.098 0.000 2.601 311 G HA2 0.533 4.483 3.960 -0.016 0.000 0.291 311 G HA3 0.533 4.483 3.960 -0.016 0.000 0.291 311 G C -2.490 172.536 174.900 0.210 0.000 1.456 311 G CA -1.120 44.000 45.100 0.033 0.000 0.804 311 G HN 0.872 nan 8.290 nan 0.000 0.499 312 L N 1.088 122.398 121.223 0.147 0.000 2.255 312 L HA 0.465 4.796 4.340 -0.016 0.000 0.289 312 L C -0.623 176.365 176.870 0.197 0.000 1.046 312 L CA -0.688 54.234 54.840 0.137 0.000 0.816 312 L CB 1.086 43.203 42.059 0.097 0.000 1.197 312 L HN 0.195 nan 8.230 nan 0.000 0.427 313 L N 3.255 124.646 121.223 0.280 0.000 2.334 313 L HA 0.417 4.747 4.340 -0.016 0.000 0.270 313 L C 0.006 177.066 176.870 0.317 0.000 1.018 313 L CA -0.292 54.733 54.840 0.309 0.000 0.811 313 L CB 1.448 43.738 42.059 0.385 0.000 1.271 313 L HN 0.440 nan 8.230 nan 0.000 0.443 314 Q N 1.772 121.724 119.800 0.253 0.000 2.644 314 Q HA 0.382 4.712 4.340 -0.016 0.000 0.245 314 Q C -1.068 175.074 176.000 0.237 0.000 1.064 314 Q CA -0.140 55.840 55.803 0.294 0.000 0.860 314 Q CB 0.398 29.291 28.738 0.258 0.000 1.145 314 Q HN 0.381 nan 8.270 nan 0.000 0.515 315 R N 1.333 121.974 120.500 0.235 0.000 2.308 315 R HA 0.670 5.001 4.340 -0.016 0.000 0.305 315 R C -0.272 176.139 176.300 0.185 0.000 1.053 315 R CA 0.151 56.305 56.100 0.090 0.000 0.957 315 R CB 1.177 31.415 30.300 -0.103 0.000 1.022 315 R HN 0.796 nan 8.270 nan 0.000 0.461 316 G N 2.693 111.582 108.800 0.148 0.000 2.860 316 G HA2 -0.188 3.763 3.960 -0.016 0.000 0.547 316 G HA3 -0.188 3.763 3.960 -0.016 0.000 0.547 316 G C -0.029 175.034 174.900 0.271 0.000 1.103 316 G CA -0.749 44.455 45.100 0.174 0.000 1.126 316 G HN 0.694 nan 8.290 nan 0.000 0.490 317 R N 0.439 121.076 120.500 0.228 0.000 2.507 317 R HA 0.123 4.454 4.340 -0.016 0.000 0.298 317 R C 0.421 176.891 176.300 0.283 0.000 0.999 317 R CA -0.468 55.804 56.100 0.286 0.000 1.082 317 R CB 0.649 31.058 30.300 0.181 0.000 1.246 317 R HN 0.563 nan 8.270 nan 0.000 0.553 318 D N 0.375 120.912 120.400 0.228 0.000 2.390 318 D HA -0.079 4.551 4.640 -0.016 0.000 0.249 318 D C 0.549 177.025 176.300 0.294 0.000 1.144 318 D CA -0.027 54.100 54.000 0.213 0.000 0.880 318 D CB 0.743 41.621 40.800 0.130 0.000 1.182 318 D HN 0.038 nan 8.370 nan 0.000 0.451 319 F N 3.310 123.372 119.950 0.187 0.000 2.192 319 F HA -0.269 4.248 4.527 -0.016 0.000 0.301 319 F C 2.490 178.407 175.800 0.195 0.000 1.079 319 F CA 1.842 59.984 58.000 0.236 0.000 1.303 319 F CB 0.025 39.119 39.000 0.156 0.000 1.024 319 F HN 0.428 nan 8.300 nan 0.000 0.494 320 S N 0.029 115.807 115.700 0.131 0.000 2.500 320 S HA -0.173 4.287 4.470 -0.016 0.000 0.239 320 S C 1.937 176.439 174.600 -0.163 0.000 0.989 320 S CA 0.737 58.934 58.200 -0.005 0.000 0.951 320 S CB -0.673 62.565 63.200 0.063 0.000 0.759 320 S HN 0.532 nan 8.310 nan 0.000 0.523 321 R N -0.555 119.776 120.500 -0.282 0.000 2.153 321 R HA 0.152 4.482 4.340 -0.016 0.000 0.218 321 R C 1.043 176.813 176.300 -0.883 0.000 1.072 321 R CA 1.355 57.087 56.100 -0.614 0.000 0.990 321 R CB -0.160 29.579 30.300 -0.936 0.000 0.889 321 R HN 0.594 nan 8.270 nan 0.000 0.452 322 F N -1.163 118.617 119.950 -0.283 0.000 2.549 322 F HA 0.199 4.717 4.527 -0.016 0.000 0.275 322 F C 0.853 176.394 175.800 -0.430 0.000 0.990 322 F CA -0.472 57.325 58.000 -0.339 0.000 1.274 322 F CB 0.077 38.933 39.000 -0.239 0.000 1.064 322 F HN -0.185 nan 8.300 nan 0.000 0.715 323 E N 0.626 120.384 120.200 -0.736 0.000 3.370 323 E HA -0.258 4.083 4.350 -0.016 0.000 0.291 323 E C -0.506 176.069 176.600 -0.042 0.000 0.916 323 E CA 0.606 56.525 56.400 -0.803 0.000 0.981 323 E CB -0.922 28.735 29.700 -0.072 0.000 1.498 323 E HN 0.229 nan 8.360 nan 0.000 0.452 324 D N 0.285 120.696 120.400 0.019 0.000 2.428 324 D HA 0.110 4.741 4.640 -0.016 0.000 0.221 324 D C 1.096 177.639 176.300 0.405 0.000 1.123 324 D CA -0.162 54.022 54.000 0.306 0.000 0.869 324 D CB 0.589 41.554 40.800 0.274 0.000 1.032 324 D HN 0.216 nan 8.370 nan 0.000 0.506 325 L N 2.641 124.135 121.223 0.452 0.000 2.362 325 L HA -0.085 4.246 4.340 -0.016 0.000 0.219 325 L C 1.462 178.430 176.870 0.163 0.000 1.134 325 L CA 0.638 55.673 54.840 0.326 0.000 0.807 325 L CB 0.068 42.258 42.059 0.219 0.000 0.927 325 L HN 0.325 nan 8.230 nan 0.000 0.447 326 D N -0.269 120.212 120.400 0.136 0.000 2.197 326 D HA -0.098 4.533 4.640 -0.016 0.000 0.212 326 D C 1.437 177.725 176.300 -0.020 0.000 0.963 326 D CA 0.988 55.025 54.000 0.060 0.000 0.864 326 D CB 0.073 40.919 40.800 0.075 0.000 1.009 326 D HN 0.294 nan 8.370 nan 0.000 0.479 327 D N 0.467 120.804 120.400 -0.105 0.000 2.305 327 D HA -0.013 4.617 4.640 -0.016 0.000 0.206 327 D C 0.236 176.256 176.300 -0.467 0.000 0.974 327 D CA 0.124 53.908 54.000 -0.360 0.000 0.871 327 D CB 0.366 40.769 40.800 -0.661 0.000 0.947 327 D HN -0.077 nan 8.370 nan 0.000 0.516 328 R N 0.779 121.123 120.500 -0.259 0.000 3.092 328 R HA -0.215 4.116 4.340 -0.016 0.000 0.245 328 R C 0.247 176.341 176.300 -0.343 0.000 0.881 328 R CA 0.109 56.123 56.100 -0.144 0.000 0.614 328 R CB -2.927 27.346 30.300 -0.045 0.000 1.128 328 R HN 0.427 nan 8.270 nan 0.000 0.483 329 Y N 0.343 120.420 120.300 -0.371 0.000 2.333 329 Y HA -0.201 4.339 4.550 -0.016 0.000 0.290 329 Y C 2.222 177.649 175.900 -0.788 0.000 1.144 329 Y CA 1.595 59.298 58.100 -0.661 0.000 1.228 329 Y CB -0.038 37.779 38.460 -1.072 0.000 0.985 329 Y HN 0.422 nan 8.280 nan 0.000 0.542 330 D N 0.138 120.175 120.400 -0.605 0.000 2.351 330 D HA -0.148 4.482 4.640 -0.016 0.000 0.216 330 D C 1.302 177.584 176.300 -0.031 0.000 0.968 330 D CA 1.031 54.906 54.000 -0.208 0.000 0.899 330 D CB -0.342 40.574 40.800 0.195 0.000 0.907 330 D HN 0.416 nan 8.370 nan 0.000 0.514 331 L N -0.606 120.579 121.223 -0.063 0.000 2.664 331 L HA 0.210 4.540 4.340 -0.016 0.000 0.233 331 L C 0.970 177.831 176.870 -0.015 0.000 1.113 331 L CA -0.368 54.462 54.840 -0.018 0.000 0.896 331 L CB 0.222 42.267 42.059 -0.023 0.000 1.163 331 L HN -0.243 nan 8.230 nan 0.000 0.497 332 R N 2.172 122.653 120.500 -0.030 0.000 2.543 332 R HA 0.185 4.515 4.340 -0.016 0.000 0.277 332 R C -2.188 174.165 176.300 0.088 0.000 1.074 332 R CA -1.574 54.544 56.100 0.029 0.000 1.076 332 R CB 0.107 30.428 30.300 0.035 0.000 0.993 332 R HN -0.101 nan 8.270 nan 0.000 0.459 333 P HA 0.047 nan 4.420 nan 0.000 0.274 333 P C -0.709 176.704 177.300 0.189 0.000 1.231 333 P CA -0.194 63.014 63.100 0.180 0.000 0.790 333 P CB 1.104 32.969 31.700 0.276 0.000 0.951 334 S N 0.324 116.114 115.700 0.151 0.000 2.616 334 S HA 0.641 5.102 4.470 -0.016 0.000 0.277 334 S C -0.085 174.556 174.600 0.069 0.000 1.234 334 S CA -0.370 57.909 58.200 0.132 0.000 1.028 334 S CB 0.855 64.119 63.200 0.106 0.000 0.988 334 S HN 0.655 nan 8.310 nan 0.000 0.522 335 A N 2.692 125.521 122.820 0.014 0.000 2.343 335 A HA 0.630 4.941 4.320 -0.016 0.000 0.308 335 A C -1.418 176.116 177.584 -0.084 0.000 1.092 335 A CA -0.603 51.288 52.037 -0.243 0.000 0.751 335 A CB 0.954 19.751 19.000 -0.339 0.000 1.203 335 A HN 0.856 nan 8.150 nan 0.000 0.452 336 W N 4.301 125.404 121.300 -0.329 0.000 2.600 336 W HA 0.559 5.210 4.660 -0.015 0.000 0.325 336 W C -2.025 174.310 176.519 -0.306 0.000 1.034 336 W CA -0.500 56.691 57.345 -0.257 0.000 1.226 336 W CB 1.824 31.201 29.460 -0.138 0.000 1.379 336 W HN 0.452 nan 8.180 nan 0.000 0.466 337 V N 5.556 124.840 119.914 -1.051 0.000 2.383 337 V HA 0.280 4.390 4.120 -0.016 0.000 0.275 337 V C 0.153 175.666 176.094 -0.969 0.000 1.036 337 V CA -0.030 61.723 62.300 -0.912 0.000 0.889 337 V CB 1.450 32.492 31.823 -1.303 0.000 0.985 337 V HN 0.474 nan 8.190 nan 0.000 0.459 338 T N 7.833 122.151 114.554 -0.393 0.000 2.893 338 T HA 0.357 4.697 4.350 -0.016 0.000 0.324 338 T C -2.611 171.948 174.700 -0.235 0.000 1.082 338 T CA -1.210 60.739 62.100 -0.252 0.000 0.983 338 T CB 1.378 70.281 68.868 0.059 0.000 1.005 338 T HN 0.393 nan 8.240 nan 0.000 0.475 339 P HA 0.142 nan 4.420 nan 0.000 0.266 339 P C -0.424 176.684 177.300 -0.320 0.000 1.195 339 P CA -0.286 62.333 63.100 -0.801 0.000 0.768 339 P CB 0.491 31.049 31.700 -1.904 0.000 0.838 340 K N 2.995 123.388 120.400 -0.012 0.000 2.300 340 K HA 0.568 4.879 4.320 -0.016 0.000 0.264 340 K C 0.513 177.150 176.600 0.062 0.000 1.083 340 K CA -0.260 56.050 56.287 0.039 0.000 0.958 340 K CB 0.470 33.038 32.500 0.112 0.000 1.318 340 K HN 0.811 nan 8.250 nan 0.000 0.448 341 G N 2.314 111.093 108.800 -0.036 0.000 2.396 341 G HA2 -0.172 3.779 3.960 -0.016 0.000 0.254 341 G HA3 -0.172 3.779 3.960 -0.016 0.000 0.254 341 G C -1.371 173.501 174.900 -0.047 0.000 1.248 341 G CA -0.990 44.113 45.100 0.004 0.000 1.033 341 G HN 0.508 nan 8.290 nan 0.000 0.502 342 E N -0.099 120.130 120.200 0.048 0.000 2.109 342 E HA 0.369 4.709 4.350 -0.016 0.000 0.278 342 E C -0.208 176.537 176.600 0.242 0.000 0.954 342 E CA -0.754 55.674 56.400 0.047 0.000 0.779 342 E CB 1.033 30.751 29.700 0.030 0.000 1.093 342 E HN 0.438 nan 8.360 nan 0.000 0.401 343 W N 2.613 123.840 121.300 -0.122 0.000 3.256 343 W HA 0.209 4.859 4.660 -0.018 0.000 0.269 343 W C 1.173 177.758 176.519 0.109 0.000 1.310 343 W CA 0.395 57.699 57.345 -0.069 0.000 1.673 343 W CB -0.563 28.668 29.460 -0.382 0.000 1.115 343 W HN 0.876 nan 8.180 nan 0.000 0.686 344 G N 1.263 110.225 108.800 0.271 0.000 2.552 344 G HA2 -0.319 3.632 3.960 -0.016 0.000 0.265 344 G HA3 -0.319 3.632 3.960 -0.016 0.000 0.265 344 G C -0.033 175.104 174.900 0.396 0.000 1.234 344 G CA -0.408 44.850 45.100 0.264 0.000 0.944 344 G HN 0.115 nan 8.290 nan 0.000 0.568 345 K N 1.144 121.739 120.400 0.324 0.000 2.258 345 K HA 0.575 4.886 4.320 -0.016 0.000 0.284 345 K C 0.649 177.395 176.600 0.243 0.000 1.051 345 K CA 0.369 56.824 56.287 0.280 0.000 0.923 345 K CB 1.141 33.720 32.500 0.132 0.000 1.046 345 K HN 1.246 nan 8.250 nan 0.000 0.474 346 G N 0.579 109.437 108.800 0.097 0.000 2.435 346 G HA2 0.405 4.356 3.960 -0.016 0.000 0.296 346 G HA3 0.405 4.356 3.960 -0.016 0.000 0.296 346 G C -1.520 172.988 174.900 -0.654 0.000 1.240 346 G CA -0.586 44.161 45.100 -0.589 0.000 0.872 346 G HN 0.563 nan 8.290 nan 0.000 0.480 347 S N -1.565 113.516 115.700 -1.033 0.000 2.537 347 S HA 0.607 5.067 4.470 -0.016 0.000 0.271 347 S C -1.185 173.205 174.600 -0.349 0.000 1.148 347 S CA -0.615 57.336 58.200 -0.415 0.000 0.868 347 S CB 1.631 64.692 63.200 -0.232 0.000 1.115 347 S HN 1.175 nan 8.310 nan 0.000 0.461 348 V N 2.267 122.159 119.914 -0.038 0.000 2.427 348 V HA 0.395 4.505 4.120 -0.016 0.000 0.268 348 V C 0.482 176.476 176.094 -0.167 0.000 1.046 348 V CA -0.073 62.118 62.300 -0.182 0.000 0.970 348 V CB 0.547 32.219 31.823 -0.250 0.000 1.001 348 V HN 0.952 nan 8.190 nan 0.000 0.476 349 E N 3.951 123.936 120.200 -0.358 0.000 2.204 349 E HA 0.615 4.956 4.350 -0.016 0.000 0.276 349 E C -1.353 174.940 176.600 -0.512 0.000 0.974 349 E CA -0.850 55.324 56.400 -0.378 0.000 0.815 349 E CB 1.768 31.235 29.700 -0.387 0.000 1.119 349 E HN 0.519 nan 8.360 nan 0.000 0.393 350 L N 4.802 125.844 121.223 -0.303 0.000 2.376 350 L HA 0.427 4.758 4.340 -0.016 0.000 0.275 350 L C -1.762 174.980 176.870 -0.214 0.000 0.987 350 L CA -0.721 53.961 54.840 -0.264 0.000 0.828 350 L CB 1.789 43.764 42.059 -0.140 0.000 1.249 350 L HN 0.348 nan 8.230 nan 0.000 0.409 351 V N 4.727 124.524 119.914 -0.195 0.000 2.357 351 V HA 0.496 4.606 4.120 -0.016 0.000 0.284 351 V C -0.393 175.661 176.094 -0.066 0.000 1.018 351 V CA -0.540 61.699 62.300 -0.102 0.000 0.841 351 V CB 1.444 33.242 31.823 -0.040 0.000 0.991 351 V HN 0.761 nan 8.190 nan 0.000 0.437 352 E N 5.201 125.365 120.200 -0.061 0.000 2.145 352 E HA 0.598 4.939 4.350 -0.016 0.000 0.270 352 E C -1.072 175.525 176.600 -0.005 0.000 0.906 352 E CA -0.405 55.971 56.400 -0.041 0.000 0.761 352 E CB 2.296 31.946 29.700 -0.082 0.000 1.116 352 E HN 0.571 nan 8.360 nan 0.000 0.408 353 I N 4.756 125.340 120.570 0.023 0.000 2.412 353 I HA 0.322 4.482 4.170 -0.016 0.000 0.296 353 I C -2.128 174.013 176.117 0.040 0.000 0.987 353 I CA -2.577 58.744 61.300 0.035 0.000 1.180 353 I CB 1.552 39.581 38.000 0.048 0.000 1.340 353 I HN 0.268 nan 8.210 nan 0.000 0.455 354 P HA 0.092 nan 4.420 nan 0.000 0.271 354 P C -0.532 176.785 177.300 0.029 0.000 1.216 354 P CA 0.003 63.115 63.100 0.020 0.000 0.776 354 P CB 1.328 33.015 31.700 -0.021 0.000 0.881 355 T N 1.111 115.688 114.554 0.038 0.000 2.894 355 T HA 0.300 4.640 4.350 -0.016 0.000 0.309 355 T C 0.429 175.152 174.700 0.037 0.000 1.208 355 T CA -0.590 61.531 62.100 0.036 0.000 1.016 355 T CB 0.790 69.685 68.868 0.045 0.000 1.192 355 T HN 0.320 nan 8.240 nan 0.000 0.491 356 N N 1.083 119.801 118.700 0.030 0.000 2.294 356 N HA 0.173 4.904 4.740 -0.016 0.000 0.186 356 N C -0.463 175.071 175.510 0.041 0.000 1.107 356 N CA -0.244 52.825 53.050 0.033 0.000 0.884 356 N CB 0.573 39.073 38.487 0.021 0.000 1.030 356 N HN 0.494 nan 8.380 nan 0.000 0.482 357 D N 0.069 120.491 120.400 0.037 0.000 2.497 357 D HA 0.059 4.690 4.640 -0.016 0.000 0.243 357 D C 0.323 176.644 176.300 0.034 0.000 1.039 357 D CA -0.135 53.889 54.000 0.039 0.000 1.052 357 D CB 1.377 42.199 40.800 0.035 0.000 1.344 357 D HN 0.091 nan 8.370 nan 0.000 0.553 358 E N -0.921 119.301 120.200 0.038 0.000 2.476 358 E HA -0.034 4.307 4.350 -0.016 0.000 0.196 358 E C 0.861 177.499 176.600 0.063 0.000 1.029 358 E CA 0.258 56.679 56.400 0.036 0.000 0.896 358 E CB -0.195 29.522 29.700 0.029 0.000 1.012 358 E HN 0.388 nan 8.360 nan 0.000 0.475 359 T N -1.313 113.272 114.554 0.053 0.000 3.113 359 T HA 0.101 4.442 4.350 -0.016 0.000 0.256 359 T C 0.533 175.248 174.700 0.025 0.000 1.131 359 T CA -0.149 61.979 62.100 0.047 0.000 1.074 359 T CB -0.191 68.701 68.868 0.040 0.000 0.944 359 T HN -0.059 nan 8.240 nan 0.000 0.516 360 N N 2.216 120.931 118.700 0.025 0.000 2.314 360 N HA 0.302 5.033 4.740 -0.016 0.000 0.294 360 N C -1.597 173.940 175.510 0.044 0.000 1.029 360 N CA -0.547 52.512 53.050 0.014 0.000 0.845 360 N CB 1.757 40.245 38.487 0.002 0.000 1.321 360 N HN 0.178 nan 8.380 nan 0.000 0.481 361 D N 0.540 120.973 120.400 0.056 0.000 2.425 361 D HA 0.037 4.667 4.640 -0.016 0.000 0.247 361 D C 0.878 177.232 176.300 0.089 0.000 1.147 361 D CA 0.345 54.399 54.000 0.091 0.000 0.879 361 D CB 0.786 41.660 40.800 0.122 0.000 1.179 361 D HN 0.670 nan 8.370 nan 0.000 0.456 362 N N 1.274 120.032 118.700 0.096 0.000 2.241 362 N HA 0.121 4.852 4.740 -0.016 0.000 0.238 362 N C -0.636 174.922 175.510 0.079 0.000 1.244 362 N CA -0.323 52.779 53.050 0.086 0.000 0.880 362 N CB 0.616 39.154 38.487 0.085 0.000 1.179 362 N HN 0.094 nan 8.380 nan 0.000 0.513 363 I N 1.655 122.276 120.570 0.085 0.000 2.498 363 I HA 0.445 4.605 4.170 -0.016 0.000 0.290 363 I C -0.773 175.375 176.117 0.052 0.000 1.032 363 I CA -1.031 60.298 61.300 0.049 0.000 1.073 363 I CB 1.830 39.860 38.000 0.049 0.000 1.251 363 I HN -0.149 nan 8.210 nan 0.000 0.426 364 V N 4.277 124.195 119.914 0.008 0.000 2.686 364 V HA 0.879 4.990 4.120 -0.016 0.000 0.306 364 V C -0.149 175.858 176.094 -0.145 0.000 1.065 364 V CA -0.576 61.732 62.300 0.013 0.000 0.894 364 V CB 1.951 33.835 31.823 0.101 0.000 1.004 364 V HN 0.912 nan 8.190 nan 0.000 0.424 365 A N 4.228 126.970 122.820 -0.130 0.000 2.475 365 A HA 1.093 5.403 4.320 -0.016 0.000 0.301 365 A C -1.411 176.051 177.584 -0.203 0.000 1.059 365 A CA -0.589 51.262 52.037 -0.310 0.000 0.710 365 A CB 2.042 20.978 19.000 -0.106 0.000 1.288 365 A HN 1.699 nan 8.150 nan 0.000 0.408 366 Y N -1.993 118.208 120.300 -0.166 0.000 2.810 366 Y HA 0.570 5.111 4.550 -0.016 0.000 0.355 366 Y C -1.297 174.411 175.900 -0.320 0.000 1.211 366 Y CA -2.002 56.012 58.100 -0.144 0.000 1.112 366 Y CB 0.519 38.945 38.460 -0.055 0.000 1.383 366 Y HN 0.908 nan 8.280 nan 0.000 0.458 367 W N 2.430 123.703 121.300 -0.045 0.000 2.361 367 W HA 0.616 5.266 4.660 -0.017 0.000 0.309 367 W C -1.454 175.072 176.519 0.011 0.000 1.122 367 W CA -0.376 56.927 57.345 -0.070 0.000 1.208 367 W CB 2.020 31.572 29.460 0.153 0.000 1.246 367 W HN 0.805 nan 8.180 nan 0.000 0.490 368 T N 8.355 122.484 114.554 -0.708 0.000 2.864 368 T HA 0.368 4.708 4.350 -0.016 0.000 0.299 368 T C -2.494 171.706 174.700 -0.833 0.000 1.011 368 T CA -1.892 59.860 62.100 -0.579 0.000 0.975 368 T CB 1.288 70.013 68.868 -0.239 0.000 0.962 368 T HN 0.172 nan 8.240 nan 0.000 0.448 369 P HA 0.178 nan 4.420 nan 0.000 0.267 369 P C 0.294 177.457 177.300 -0.228 0.000 1.200 369 P CA -0.177 62.750 63.100 -0.288 0.000 0.772 369 P CB 0.632 32.338 31.700 0.011 0.000 0.855 370 D N 0.493 120.804 120.400 -0.148 0.000 2.097 370 D HA -0.089 4.542 4.640 -0.016 0.000 0.197 370 D C 0.361 176.619 176.300 -0.071 0.000 0.984 370 D CA 1.623 55.558 54.000 -0.110 0.000 0.826 370 D CB 0.151 40.915 40.800 -0.061 0.000 0.973 370 D HN 0.508 nan 8.370 nan 0.000 0.460 371 Q N -0.084 119.696 119.800 -0.034 0.000 2.356 371 Q HA 0.546 4.876 4.340 -0.016 0.000 0.270 371 Q C -0.779 175.216 176.000 -0.009 0.000 1.058 371 Q CA -0.459 55.330 55.803 -0.024 0.000 0.802 371 Q CB 2.901 31.632 28.738 -0.012 0.000 1.303 371 Q HN 0.029 nan 8.270 nan 0.000 0.444 372 L N 3.367 124.579 121.223 -0.019 0.000 2.334 372 L HA 0.589 4.919 4.340 -0.016 0.000 0.275 372 L C -1.679 175.186 176.870 -0.008 0.000 1.036 372 L CA -1.821 53.014 54.840 -0.008 0.000 0.807 372 L CB 0.704 42.749 42.059 -0.023 0.000 1.231 372 L HN 0.493 nan 8.230 nan 0.000 0.438 373 P HA 0.172 nan 4.420 nan 0.000 0.277 373 P C -0.733 176.565 177.300 -0.003 0.000 1.276 373 P CA -0.601 62.494 63.100 -0.008 0.000 0.788 373 P CB 0.739 32.430 31.700 -0.016 0.000 1.114 374 E N 0.242 120.442 120.200 -0.000 0.000 2.408 374 E HA 0.180 4.520 4.350 -0.016 0.000 0.259 374 E C -1.944 174.667 176.600 0.017 0.000 1.110 374 E CA -1.351 55.052 56.400 0.005 0.000 0.929 374 E CB -0.710 28.993 29.700 0.005 0.000 0.971 374 E HN 0.327 nan 8.360 nan 0.000 0.438 375 P HA -0.035 nan 4.420 nan 0.000 0.266 375 P C 0.719 178.052 177.300 0.054 0.000 1.193 375 P CA 1.222 64.344 63.100 0.037 0.000 0.770 375 P CB 0.392 32.108 31.700 0.026 0.000 0.836 376 G N 1.239 110.095 108.800 0.093 0.000 2.347 376 G HA2 -0.305 3.646 3.960 -0.016 0.000 0.247 376 G HA3 -0.305 3.646 3.960 -0.016 0.000 0.247 376 G C 0.371 175.371 174.900 0.166 0.000 1.037 376 G CA 0.198 45.366 45.100 0.113 0.000 0.622 376 G HN 0.660 nan 8.290 nan 0.000 0.521 377 K N 1.610 122.074 120.400 0.107 0.000 2.350 377 K HA 0.416 4.726 4.320 -0.016 0.000 0.279 377 K C 0.750 177.383 176.600 0.055 0.000 1.027 377 K CA -0.089 56.243 56.287 0.075 0.000 0.969 377 K CB 0.528 33.040 32.500 0.021 0.000 0.954 377 K HN 0.498 nan 8.250 nan 0.000 0.474 381 F N 1.570 121.421 119.950 -0.165 0.000 2.477 381 F HA 0.462 4.985 4.527 -0.006 0.000 0.335 381 F C 0.420 176.287 175.800 0.111 0.000 1.130 381 F CA -0.467 57.461 58.000 -0.119 0.000 0.948 381 F CB 1.879 40.734 39.000 -0.243 0.000 1.154 381 F HN -0.061 nan 8.300 nan 0.000 0.439 382 K N 4.137 124.815 120.400 0.463 0.000 2.324 382 K HA 0.687 4.997 4.320 -0.016 0.000 0.253 382 K C -1.537 175.393 176.600 0.550 0.000 0.932 382 K CA -0.985 55.482 56.287 0.300 0.000 0.799 382 K CB 2.565 35.159 32.500 0.156 0.000 1.154 382 K HN 0.649 nan 8.250 nan 0.000 0.425 383 Y N -2.469 118.011 120.300 0.299 0.000 2.774 383 Y HA 0.388 4.928 4.550 -0.017 0.000 0.346 383 Y C -1.099 174.904 175.900 0.172 0.000 1.222 383 Y CA -1.372 56.863 58.100 0.225 0.000 1.088 383 Y CB 0.781 39.438 38.460 0.329 0.000 1.354 383 Y HN 0.531 nan 8.280 nan 0.000 0.455 384 T N 0.054 114.766 114.554 0.263 0.000 2.912 384 T HA 0.843 5.184 4.350 -0.016 0.000 0.288 384 T C -0.958 173.893 174.700 0.252 0.000 1.030 384 T CA -0.698 61.526 62.100 0.207 0.000 1.020 384 T CB 1.584 70.542 68.868 0.150 0.000 1.056 384 T HN 0.737 nan 8.240 nan 0.000 0.480 385 I N 2.052 122.771 120.570 0.249 0.000 2.418 385 I HA 0.340 4.500 4.170 -0.016 0.000 0.287 385 I C -0.183 175.947 176.117 0.021 0.000 1.008 385 I CA -0.810 60.546 61.300 0.094 0.000 1.104 385 I CB 2.170 40.286 38.000 0.194 0.000 1.264 385 I HN 0.658 nan 8.210 nan 0.000 0.438 386 T N 6.256 120.761 114.554 -0.082 0.000 2.756 386 T HA 0.468 4.809 4.350 -0.016 0.000 0.290 386 T C -0.472 174.111 174.700 -0.196 0.000 0.985 386 T CA -0.222 61.878 62.100 -0.001 0.000 0.955 386 T CB 0.219 69.149 68.868 0.103 0.000 0.930 386 T HN 0.128 nan 8.240 nan 0.000 0.451 387 F N 2.682 122.707 119.950 0.124 0.000 2.335 387 F HA 0.543 5.060 4.527 -0.017 0.000 0.365 387 F C 0.928 176.773 175.800 0.075 0.000 1.122 387 F CA -0.500 57.563 58.000 0.104 0.000 1.151 387 F CB 0.985 40.045 39.000 0.100 0.000 1.282 387 F HN 0.433 nan 8.300 nan 0.000 0.513 388 S N 2.658 118.447 115.700 0.148 0.000 2.667 388 S HA 0.612 5.072 4.470 -0.016 0.000 0.292 388 S C 0.385 175.026 174.600 0.069 0.000 1.126 388 S CA -0.751 57.503 58.200 0.090 0.000 0.881 388 S CB 1.585 64.805 63.200 0.033 0.000 1.132 388 S HN 0.710 nan 8.310 nan 0.000 0.492 389 R N 0.435 120.960 120.500 0.041 0.000 2.565 389 R HA 0.267 4.597 4.340 -0.016 0.000 0.347 389 R C -0.885 175.411 176.300 -0.007 0.000 1.010 389 R CA -0.057 56.061 56.100 0.031 0.000 1.126 389 R CB 0.379 30.703 30.300 0.039 0.000 1.331 389 R HN 0.535 nan 8.270 nan 0.000 0.552 390 D N 1.087 121.465 120.400 -0.037 0.000 2.590 390 D HA 0.061 4.692 4.640 -0.016 0.000 0.280 390 D C 0.206 176.402 176.300 -0.173 0.000 1.197 390 D CA -0.029 53.921 54.000 -0.085 0.000 0.967 390 D CB 1.473 42.233 40.800 -0.067 0.000 0.987 390 D HN -0.034 nan 8.370 nan 0.000 0.508 391 E N 0.836 120.905 120.200 -0.219 0.000 2.171 391 E HA -0.195 4.145 4.350 -0.016 0.000 0.197 391 E C 1.723 177.954 176.600 -0.615 0.000 0.997 391 E CA 1.072 57.249 56.400 -0.371 0.000 0.810 391 E CB 0.098 29.561 29.700 -0.395 0.000 0.738 391 E HN 0.503 nan 8.360 nan 0.000 0.467 392 D N 0.321 120.345 120.400 -0.628 0.000 2.178 392 D HA -0.175 4.456 4.640 -0.016 0.000 0.202 392 D C 1.205 177.254 176.300 -0.419 0.000 0.974 392 D CA 0.839 54.379 54.000 -0.766 0.000 0.841 392 D CB -0.084 40.495 40.800 -0.368 0.000 0.953 392 D HN 0.040 nan 8.370 nan 0.000 0.478 393 K N 0.279 120.505 120.400 -0.290 0.000 2.366 393 K HA 0.128 4.438 4.320 -0.016 0.000 0.198 393 K C 1.875 178.304 176.600 -0.285 0.000 1.044 393 K CA 0.058 56.218 56.287 -0.212 0.000 0.973 393 K CB 0.075 32.493 32.500 -0.137 0.000 0.767 393 K HN 0.339 nan 8.250 nan 0.000 0.475 394 L N 0.577 121.569 121.223 -0.386 0.000 2.645 394 L HA 0.099 4.430 4.340 -0.016 0.000 0.234 394 L C 0.557 177.042 176.870 -0.642 0.000 1.165 394 L CA 0.028 54.528 54.840 -0.568 0.000 0.944 394 L CB -0.297 41.440 42.059 -0.536 0.000 1.149 394 L HN 0.156 nan 8.230 nan 0.000 0.446 395 H N -0.102 118.582 119.070 -0.644 0.000 2.961 395 H HA 0.474 5.021 4.556 -0.015 0.000 0.371 395 H C -0.892 174.045 175.328 -0.652 0.000 1.190 395 H CA -0.625 54.905 56.048 -0.865 0.000 1.138 395 H CB 2.370 31.619 29.762 -0.855 0.000 1.816 395 H HN 0.004 nan 8.280 nan 0.000 0.551 396 A N 4.040 126.224 122.820 -1.060 0.000 2.520 396 A HA 0.160 4.470 4.320 -0.016 0.000 0.245 396 A C -1.460 176.042 177.584 -0.136 0.000 1.072 396 A CA -0.775 51.012 52.037 -0.416 0.000 0.761 396 A CB 0.021 18.801 19.000 -0.366 0.000 1.004 396 A HN 0.603 nan 8.150 nan 0.000 0.499 397 P HA -0.151 nan 4.420 nan 0.000 0.220 397 P C 0.247 177.567 177.300 0.033 0.000 1.148 397 P CA 1.518 64.638 63.100 0.035 0.000 0.803 397 P CB 0.043 31.756 31.700 0.022 0.000 0.782 398 D N -1.956 118.449 120.400 0.009 0.000 2.342 398 D HA 0.011 4.641 4.640 -0.016 0.000 0.221 398 D C 0.156 176.457 176.300 0.003 0.000 1.101 398 D CA -0.335 53.670 54.000 0.008 0.000 0.837 398 D CB -0.887 39.924 40.800 0.019 0.000 0.938 398 D HN 0.071 nan 8.370 nan 0.000 0.508 399 N N 0.905 119.603 118.700 -0.003 0.000 2.483 399 N HA 0.385 5.115 4.740 -0.016 0.000 0.267 399 N C -0.863 174.686 175.510 0.065 0.000 0.998 399 N CA -0.390 52.672 53.050 0.020 0.000 0.918 399 N CB 1.825 40.241 38.487 -0.117 0.000 1.215 399 N HN 0.072 nan 8.380 nan 0.000 0.500 400 A N 2.947 125.758 122.820 -0.014 0.000 2.466 400 A HA 0.354 4.665 4.320 -0.016 0.000 0.238 400 A C -0.507 177.031 177.584 -0.077 0.000 1.074 400 A CA -0.036 51.905 52.037 -0.159 0.000 0.774 400 A CB -0.055 18.883 19.000 -0.103 0.000 1.015 400 A HN 0.753 nan 8.150 nan 0.000 0.498 401 W N 0.219 121.369 121.300 -0.250 0.000 2.929 401 W HA 0.610 5.261 4.660 -0.015 0.000 0.345 401 W C -1.394 174.841 176.519 -0.474 0.000 1.151 401 W CA -1.296 55.770 57.345 -0.466 0.000 1.111 401 W CB 0.399 29.311 29.460 -0.914 0.000 1.449 401 W HN 0.397 nan 8.180 nan 0.000 0.572 402 V N 2.990 122.656 119.914 -0.414 0.000 2.427 402 V HA -0.016 4.094 4.120 -0.016 0.000 0.268 402 V C 0.960 176.887 176.094 -0.279 0.000 1.046 402 V CA -0.004 61.930 62.300 -0.609 0.000 0.970 402 V CB 0.792 32.304 31.823 -0.518 0.000 1.001 402 V HN 0.802 nan 8.190 nan 0.000 0.476 403 Q N 3.976 123.671 119.800 -0.175 0.000 2.269 403 Q HA 0.014 4.345 4.340 -0.016 0.000 0.201 403 Q C 0.529 176.533 176.000 0.005 0.000 0.946 403 Q CA 1.183 56.987 55.803 0.002 0.000 0.877 403 Q CB 0.308 29.048 28.738 0.004 0.000 0.963 403 Q HN 0.926 nan 8.270 nan 0.000 0.472 404 Q N -2.698 117.091 119.800 -0.018 0.000 2.594 404 Q HA 0.460 4.790 4.340 -0.016 0.000 0.278 404 Q C -1.497 174.550 176.000 0.079 0.000 0.961 404 Q CA -0.762 55.089 55.803 0.079 0.000 0.844 404 Q CB 0.823 29.599 28.738 0.063 0.000 1.475 404 Q HN -0.116 nan 8.270 nan 0.000 0.389 405 T N 1.933 116.603 114.554 0.194 0.000 2.809 405 T HA 0.554 4.895 4.350 -0.016 0.000 0.284 405 T C -0.984 173.850 174.700 0.222 0.000 0.992 405 T CA -0.698 61.531 62.100 0.214 0.000 0.957 405 T CB 0.848 69.979 68.868 0.439 0.000 0.942 405 T HN 0.413 nan 8.240 nan 0.000 0.439 406 R N 2.208 122.809 120.500 0.169 0.000 2.393 406 R HA 0.476 4.807 4.340 -0.016 0.000 0.315 406 R C -0.068 176.330 176.300 0.164 0.000 0.952 406 R CA -0.898 55.295 56.100 0.154 0.000 0.842 406 R CB 2.237 32.583 30.300 0.076 0.000 1.163 406 R HN 0.459 nan 8.270 nan 0.000 0.450 407 R N 1.492 122.091 120.500 0.166 0.000 2.490 407 R HA 0.308 4.639 4.340 -0.016 0.000 0.278 407 R C -0.618 175.646 176.300 -0.060 0.000 1.069 407 R CA 0.075 56.187 56.100 0.020 0.000 1.080 407 R CB 1.269 31.624 30.300 0.092 0.000 1.030 407 R HN 0.530 nan 8.270 nan 0.000 0.491 408 S N 0.725 116.322 115.700 -0.172 0.000 2.661 408 S HA 0.199 4.660 4.470 -0.016 0.000 0.285 408 S C 0.586 175.107 174.600 -0.132 0.000 1.138 408 S CA -0.478 57.653 58.200 -0.115 0.000 0.855 408 S CB 1.756 64.899 63.200 -0.095 0.000 1.136 408 S HN 0.758 nan 8.310 nan 0.000 0.484 409 T N 1.414 115.918 114.554 -0.083 0.000 2.443 409 T HA 0.105 4.445 4.350 -0.016 0.000 0.248 409 T C 1.153 175.805 174.700 -0.081 0.000 1.247 409 T CA 2.612 64.670 62.100 -0.070 0.000 1.261 409 T CB -1.020 67.821 68.868 -0.045 0.000 0.867 409 T HN 0.834 nan 8.240 nan 0.000 0.394 410 G N -0.299 108.463 108.800 -0.064 0.000 2.579 410 G HA2 0.215 4.166 3.960 -0.016 0.000 0.160 410 G HA3 0.215 4.166 3.960 -0.016 0.000 0.160 410 G C -0.525 174.346 174.900 -0.049 0.000 1.386 410 G CA 0.256 45.321 45.100 -0.058 0.000 0.713 410 G HN 0.529 nan 8.290 nan 0.000 0.688 411 D N 1.902 122.281 120.400 -0.034 0.000 2.365 411 D HA 0.263 4.893 4.640 -0.016 0.000 0.237 411 D C 2.066 178.348 176.300 -0.030 0.000 1.190 411 D CA 0.004 53.988 54.000 -0.027 0.000 0.867 411 D CB 1.488 42.277 40.800 -0.018 0.000 1.050 411 D HN 0.204 nan 8.370 nan 0.000 0.491 412 V N 2.666 122.560 119.914 -0.033 0.000 2.568 412 V HA -0.231 3.879 4.120 -0.016 0.000 0.253 412 V C 1.774 177.854 176.094 -0.024 0.000 1.072 412 V CA 1.305 63.585 62.300 -0.033 0.000 1.084 412 V CB -0.691 31.112 31.823 -0.033 0.000 0.676 412 V HN 0.387 nan 8.190 nan 0.000 0.469 413 K N 0.024 120.413 120.400 -0.019 0.000 2.288 413 K HA 0.001 4.312 4.320 -0.016 0.000 0.201 413 K C 1.227 177.818 176.600 -0.015 0.000 1.048 413 K CA 0.563 56.840 56.287 -0.015 0.000 0.956 413 K CB -0.050 32.443 32.500 -0.012 0.000 0.746 413 K HN 0.524 nan 8.250 nan 0.000 0.461 414 Q N -0.224 119.566 119.800 -0.017 0.000 2.259 414 Q HA 0.162 4.492 4.340 -0.016 0.000 0.246 414 Q C -0.101 175.889 176.000 -0.017 0.000 0.920 414 Q CA 0.228 56.022 55.803 -0.015 0.000 0.895 414 Q CB 1.655 30.384 28.738 -0.015 0.000 1.220 414 Q HN -0.122 nan 8.270 nan 0.000 0.439 415 S N 1.376 117.068 115.700 -0.014 0.000 2.911 415 S HA 0.159 4.619 4.470 -0.016 0.000 0.261 415 S C -0.250 174.342 174.600 -0.012 0.000 1.021 415 S CA -0.511 57.681 58.200 -0.014 0.000 1.222 415 S CB 0.162 63.355 63.200 -0.013 0.000 1.171 415 S HN 0.724 nan 8.310 nan 0.000 0.669 416 N N 2.471 121.165 118.700 -0.011 0.000 2.292 416 N HA -0.003 4.728 4.740 -0.016 0.000 0.258 416 N C 0.872 176.376 175.510 -0.010 0.000 1.261 416 N CA 0.446 53.490 53.050 -0.010 0.000 0.845 416 N CB 0.385 38.867 38.487 -0.009 0.000 1.064 416 N HN 0.334 nan 8.380 nan 0.000 0.471 417 L N 4.216 125.434 121.223 -0.009 0.000 2.217 417 L HA -0.090 4.240 4.340 -0.016 0.000 0.211 417 L C 2.027 178.892 176.870 -0.009 0.000 1.107 417 L CA 0.767 55.602 54.840 -0.009 0.000 0.783 417 L CB -0.216 41.839 42.059 -0.008 0.000 0.919 417 L HN 0.687 nan 8.230 nan 0.000 0.442 418 I N -3.014 117.551 120.570 -0.008 0.000 3.603 418 I HA 0.052 4.212 4.170 -0.016 0.000 0.297 418 I C 1.491 177.604 176.117 -0.007 0.000 1.269 418 I CA -0.339 60.957 61.300 -0.007 0.000 1.361 418 I CB -0.259 37.737 38.000 -0.006 0.000 1.063 418 I HN 0.074 nan 8.210 nan 0.000 0.448 419 R N 2.977 123.471 120.500 -0.009 0.000 2.644 419 R HA -0.012 4.319 4.340 -0.016 0.000 0.265 419 R C -0.594 175.700 176.300 -0.010 0.000 0.985 419 R CA 0.727 56.822 56.100 -0.009 0.000 1.097 419 R CB 0.462 30.755 30.300 -0.012 0.000 0.931 419 R HN 0.500 nan 8.270 nan 0.000 0.419 420 Q N 3.122 122.917 119.800 -0.009 0.000 2.301 420 Q HA 0.390 4.720 4.340 -0.016 0.000 0.267 420 Q C -2.243 173.751 176.000 -0.010 0.000 1.035 420 Q CA -2.113 53.685 55.803 -0.009 0.000 0.856 420 Q CB 1.866 30.601 28.738 -0.006 0.000 1.337 420 Q HN 0.560 nan 8.270 nan 0.000 0.450 421 P HA -0.044 nan 4.420 nan 0.000 0.263 421 P C -0.509 176.786 177.300 -0.009 0.000 1.195 421 P CA 0.187 63.280 63.100 -0.013 0.000 0.762 421 P CB 0.433 32.127 31.700 -0.010 0.000 0.799 422 D N 1.890 122.284 120.400 -0.011 0.000 2.340 422 D HA 0.087 4.718 4.640 -0.016 0.000 0.220 422 D C 1.314 177.612 176.300 -0.003 0.000 1.039 422 D CA 0.424 54.420 54.000 -0.007 0.000 0.866 422 D CB -0.360 40.435 40.800 -0.009 0.000 0.913 422 D HN 0.527 nan 8.370 nan 0.000 0.523 423 G N -0.229 108.569 108.800 -0.003 0.000 2.195 423 G HA2 -0.210 3.740 3.960 -0.016 0.000 0.224 423 G HA3 -0.210 3.740 3.960 -0.016 0.000 0.224 423 G C 0.394 175.296 174.900 0.003 0.000 0.990 423 G CA 0.269 45.371 45.100 0.003 0.000 0.639 423 G HN 0.821 nan 8.290 nan 0.000 0.514 424 T N -0.790 113.758 114.554 -0.009 0.000 2.918 424 T HA 0.777 5.118 4.350 -0.016 0.000 0.286 424 T C -0.046 174.622 174.700 -0.052 0.000 1.026 424 T CA -0.314 61.776 62.100 -0.016 0.000 1.031 424 T CB 2.457 71.316 68.868 -0.015 0.000 1.046 424 T HN 1.446 nan 8.240 nan 0.000 0.479 425 I N -0.570 119.949 120.570 -0.085 0.000 2.545 425 I HA 0.894 5.054 4.170 -0.016 0.000 0.292 425 I C -0.497 175.422 176.117 -0.329 0.000 1.040 425 I CA -1.505 59.669 61.300 -0.210 0.000 1.068 425 I CB 1.728 39.590 38.000 -0.231 0.000 1.251 425 I HN 0.925 nan 8.210 nan 0.000 0.424 426 A N 4.985 127.553 122.820 -0.419 0.000 2.311 426 A HA 0.906 5.216 4.320 -0.016 0.000 0.334 426 A C -1.439 175.738 177.584 -0.678 0.000 1.139 426 A CA -0.460 51.350 52.037 -0.378 0.000 0.830 426 A CB 1.025 19.917 19.000 -0.180 0.000 1.234 426 A HN 0.639 nan 8.150 nan 0.000 0.483 427 F N 0.320 120.241 119.950 -0.049 0.000 2.562 427 F HA 0.438 4.956 4.527 -0.015 0.000 0.319 427 F C -0.312 175.396 175.800 -0.153 0.000 1.154 427 F CA -0.648 57.290 58.000 -0.103 0.000 0.931 427 F CB 2.278 41.198 39.000 -0.134 0.000 1.198 427 F HN 0.242 nan 8.300 nan 0.000 0.444 428 V N 4.699 124.642 119.914 0.048 0.000 2.348 428 V HA 0.464 4.574 4.120 -0.016 0.000 0.270 428 V C -0.400 175.651 176.094 -0.071 0.000 1.037 428 V CA -0.689 61.599 62.300 -0.019 0.000 0.872 428 V CB 1.211 33.027 31.823 -0.011 0.000 1.002 428 V HN 0.478 nan 8.190 nan 0.000 0.464 429 V N 4.358 124.178 119.914 -0.158 0.000 2.378 429 V HA 0.430 4.540 4.120 -0.016 0.000 0.288 429 V C -0.518 175.512 176.094 -0.108 0.000 1.016 429 V CA -0.715 61.417 62.300 -0.280 0.000 0.840 429 V CB 1.663 33.074 31.823 -0.687 0.000 0.994 429 V HN 0.761 nan 8.190 nan 0.000 0.431 430 D N 4.567 124.879 120.400 -0.147 0.000 2.232 430 D HA 0.517 5.147 4.640 -0.016 0.000 0.242 430 D C -0.621 175.578 176.300 -0.169 0.000 1.093 430 D CA 0.071 54.036 54.000 -0.059 0.000 0.845 430 D CB 1.658 42.411 40.800 -0.077 0.000 1.124 430 D HN 0.239 nan 8.370 nan 0.000 0.467 431 F N 0.512 120.376 119.950 -0.145 0.000 2.458 431 F HA 0.538 5.055 4.527 -0.016 0.000 0.330 431 F C 0.988 176.604 175.800 -0.307 0.000 1.082 431 F CA -0.522 57.344 58.000 -0.224 0.000 0.995 431 F CB 2.229 41.145 39.000 -0.140 0.000 1.170 431 F HN 0.027 nan 8.300 nan 0.000 0.478 432 T N 0.257 114.549 114.554 -0.437 0.000 2.802 432 T HA 0.789 5.130 4.350 -0.016 0.000 0.311 432 T C -0.974 173.062 174.700 -1.107 0.000 1.405 432 T CA -0.362 61.404 62.100 -0.557 0.000 1.016 432 T CB 1.665 70.260 68.868 -0.456 0.000 1.352 432 T HN 1.102 nan 8.240 nan 0.000 0.498 433 G N -0.108 108.217 108.800 -0.791 0.000 2.387 433 G HA2 0.591 4.541 3.960 -0.016 0.000 0.294 433 G HA3 0.591 4.541 3.960 -0.016 0.000 0.294 433 G C 0.626 175.363 174.900 -0.272 0.000 1.509 433 G CA 0.214 44.827 45.100 -0.812 0.000 0.806 433 G HN 1.031 nan 8.290 nan 0.000 0.546 434 A N -0.401 122.369 122.820 -0.084 0.000 1.908 434 A HA 0.116 4.426 4.320 -0.016 0.000 0.218 434 A C 1.325 178.903 177.584 -0.010 0.000 1.181 434 A CA 1.730 53.769 52.037 0.002 0.000 0.627 434 A CB -0.396 18.638 19.000 0.057 0.000 0.818 434 A HN 0.575 nan 8.150 nan 0.000 0.445 438 K N 0.907 121.357 120.400 0.084 0.000 2.353 438 K HA 0.286 4.596 4.320 -0.016 0.000 0.195 438 K C 0.285 176.939 176.600 0.090 0.000 1.031 438 K CA -0.055 56.273 56.287 0.069 0.000 1.079 438 K CB 0.634 33.157 32.500 0.039 0.000 0.857 438 K HN -0.044 nan 8.250 nan 0.000 0.535 439 L N 4.004 125.319 121.223 0.152 0.000 2.453 439 L HA 0.122 4.452 4.340 -0.016 0.000 0.272 439 L C -1.882 175.102 176.870 0.190 0.000 1.182 439 L CA -1.777 53.164 54.840 0.168 0.000 0.858 439 L CB 0.032 42.211 42.059 0.199 0.000 1.120 439 L HN -0.042 nan 8.230 nan 0.000 0.474 440 P HA 0.043 nan 4.420 nan 0.000 0.272 440 P C 0.199 177.452 177.300 -0.080 0.000 1.223 440 P CA -0.327 62.768 63.100 -0.009 0.000 0.784 440 P CB 0.844 32.532 31.700 -0.020 0.000 0.923 441 E N 0.753 120.719 120.200 -0.390 0.000 2.147 441 E HA -0.232 4.109 4.350 -0.016 0.000 0.199 441 E C 0.807 177.246 176.600 -0.268 0.000 1.005 441 E CA 1.738 57.664 56.400 -0.790 0.000 0.810 441 E CB -0.066 29.261 29.700 -0.622 0.000 0.736 441 E HN 0.602 nan 8.360 nan 0.000 0.460 442 D N -0.253 120.093 120.400 -0.090 0.000 2.336 442 D HA -0.022 4.608 4.640 -0.016 0.000 0.228 442 D C -0.150 176.178 176.300 0.046 0.000 1.120 442 D CA 0.032 54.034 54.000 0.002 0.000 0.839 442 D CB -0.277 40.508 40.800 -0.025 0.000 0.932 442 D HN -0.223 nan 8.370 nan 0.000 0.509 443 T N 3.738 118.350 114.554 0.097 0.000 2.867 443 T HA 0.111 4.452 4.350 -0.016 0.000 0.297 443 T C -1.998 172.666 174.700 -0.060 0.000 0.989 443 T CA -0.694 61.396 62.100 -0.017 0.000 1.159 443 T CB 1.130 69.926 68.868 -0.120 0.000 0.928 443 T HN 0.156 nan 8.240 nan 0.000 0.538 444 P HA 0.113 nan 4.420 nan 0.000 0.235 444 P C -0.460 176.741 177.300 -0.164 0.000 1.720 444 P CA -0.127 62.923 63.100 -0.082 0.000 1.003 444 P CB -0.390 31.273 31.700 -0.061 0.000 1.968 445 V N 2.485 122.233 119.914 -0.276 0.000 2.530 445 V HA 0.264 4.374 4.120 -0.016 0.000 0.282 445 V C 1.206 177.152 176.094 -0.247 0.000 1.048 445 V CA 0.365 62.407 62.300 -0.430 0.000 0.997 445 V CB 0.904 32.120 31.823 -1.012 0.000 0.987 445 V HN 0.488 nan 8.190 nan 0.000 0.477 446 T N 1.932 116.363 114.554 -0.204 0.000 2.864 446 T HA 0.876 5.217 4.350 -0.016 0.000 0.289 446 T C -0.532 174.087 174.700 -0.135 0.000 1.082 446 T CA -0.587 61.440 62.100 -0.121 0.000 1.009 446 T CB 2.163 70.987 68.868 -0.073 0.000 1.234 446 T HN 0.957 nan 8.240 nan 0.000 0.526 447 A N 1.206 123.976 122.820 -0.083 0.000 2.331 447 A HA 0.681 4.992 4.320 -0.016 0.000 0.320 447 A C -0.388 177.187 177.584 -0.014 0.000 1.138 447 A CA -0.828 51.166 52.037 -0.072 0.000 0.790 447 A CB 1.154 20.118 19.000 -0.059 0.000 1.206 447 A HN 0.655 nan 8.150 nan 0.000 0.470 448 Q N 1.872 121.675 119.800 0.005 0.000 2.322 448 Q HA 0.427 4.758 4.340 -0.016 0.000 0.256 448 Q C -0.132 175.919 176.000 0.084 0.000 0.960 448 Q CA 0.087 55.914 55.803 0.040 0.000 0.934 448 Q CB 1.366 30.131 28.738 0.045 0.000 1.200 448 Q HN 0.864 nan 8.270 nan 0.000 0.435 449 T N -0.992 113.616 114.554 0.090 0.000 2.893 449 T HA 0.802 5.143 4.350 -0.016 0.000 0.291 449 T C -0.264 174.505 174.700 0.114 0.000 1.028 449 T CA -0.778 61.400 62.100 0.129 0.000 0.995 449 T CB 1.824 70.772 68.868 0.133 0.000 1.051 449 T HN 0.468 nan 8.240 nan 0.000 0.470 450 S N 1.961 117.740 115.700 0.132 0.000 2.579 450 S HA 0.826 5.287 4.470 -0.016 0.000 0.272 450 S C -1.225 173.440 174.600 0.109 0.000 1.141 450 S CA -0.919 57.343 58.200 0.103 0.000 0.843 450 S CB 1.745 64.996 63.200 0.085 0.000 1.122 450 S HN 1.187 nan 8.310 nan 0.000 0.468 451 I N 0.745 121.366 120.570 0.085 0.000 2.913 451 I HA 0.669 4.829 4.170 -0.016 0.000 0.302 451 I C 0.360 176.508 176.117 0.053 0.000 1.246 451 I CA -0.651 60.697 61.300 0.081 0.000 1.010 451 I CB 1.869 39.929 38.000 0.099 0.000 1.259 451 I HN 1.057 nan 8.210 nan 0.000 0.434 452 G N 3.088 111.912 108.800 0.039 0.000 2.636 452 G HA2 0.060 4.011 3.960 -0.016 0.000 0.246 452 G HA3 0.060 4.011 3.960 -0.016 0.000 0.246 452 G C 0.355 175.270 174.900 0.025 0.000 1.216 452 G CA -0.165 44.947 45.100 0.020 0.000 0.854 452 G HN 0.773 nan 8.290 nan 0.000 0.572 453 D N -0.193 120.216 120.400 0.015 0.000 2.311 453 D HA -0.142 4.488 4.640 -0.016 0.000 0.212 453 D C 1.738 178.049 176.300 0.019 0.000 0.972 453 D CA 1.002 55.012 54.000 0.016 0.000 0.887 453 D CB 0.152 40.957 40.800 0.008 0.000 0.915 453 D HN 0.454 nan 8.370 nan 0.000 0.497 454 N N -0.022 118.690 118.700 0.020 0.000 2.383 454 N HA 0.056 4.786 4.740 -0.016 0.000 0.192 454 N C 0.091 175.624 175.510 0.039 0.000 1.141 454 N CA -0.005 53.059 53.050 0.024 0.000 0.851 454 N CB 0.419 38.917 38.487 0.019 0.000 0.976 454 N HN 0.059 nan 8.380 nan 0.000 0.465 455 G N -0.893 107.934 108.800 0.046 0.000 2.680 455 G HA2 0.476 4.426 3.960 -0.016 0.000 0.290 455 G HA3 0.476 4.426 3.960 -0.016 0.000 0.290 455 G C -1.786 173.150 174.900 0.061 0.000 1.355 455 G CA -0.576 44.562 45.100 0.063 0.000 0.903 455 G HN 0.180 nan 8.290 nan 0.000 0.474 456 E N 0.309 120.550 120.200 0.068 0.000 2.278 456 E HA 0.369 4.709 4.350 -0.016 0.000 0.272 456 E C -1.004 175.641 176.600 0.075 0.000 0.890 456 E CA -0.683 55.754 56.400 0.062 0.000 0.770 456 E CB 1.926 31.654 29.700 0.047 0.000 1.212 456 E HN 0.369 nan 8.360 nan 0.000 0.415 457 I N 5.341 125.958 120.570 0.078 0.000 2.379 457 I HA 0.044 4.205 4.170 -0.016 0.000 0.290 457 I C 1.202 177.358 176.117 0.064 0.000 1.063 457 I CA -0.254 61.098 61.300 0.088 0.000 1.351 457 I CB 1.207 39.265 38.000 0.095 0.000 1.410 457 I HN 0.523 nan 8.210 nan 0.000 0.505 458 V N 5.694 125.643 119.914 0.059 0.000 2.346 458 V HA -0.086 4.025 4.120 -0.016 0.000 0.244 458 V C 0.734 176.850 176.094 0.037 0.000 1.037 458 V CA 1.364 63.689 62.300 0.041 0.000 1.029 458 V CB -0.608 31.233 31.823 0.031 0.000 0.663 458 V HN 0.918 nan 8.190 nan 0.000 0.454 459 E N -1.056 119.170 120.200 0.043 0.000 2.392 459 E HA 0.558 4.899 4.350 -0.016 0.000 0.279 459 E C -1.056 175.572 176.600 0.047 0.000 0.964 459 E CA -0.601 55.821 56.400 0.037 0.000 0.777 459 E CB 2.084 31.799 29.700 0.025 0.000 1.249 459 E HN -0.025 nan 8.360 nan 0.000 0.449 460 S N 1.233 116.958 115.700 0.042 0.000 2.737 460 S HA 0.420 4.880 4.470 -0.016 0.000 0.269 460 S C -1.233 173.387 174.600 0.032 0.000 1.150 460 S CA -0.185 58.042 58.200 0.045 0.000 1.077 460 S CB 0.857 64.090 63.200 0.056 0.000 1.075 460 S HN 0.651 nan 8.310 nan 0.000 0.476 461 T N 0.953 115.525 114.554 0.029 0.000 2.893 461 T HA 0.802 5.142 4.350 -0.016 0.000 0.291 461 T C -0.780 173.943 174.700 0.037 0.000 1.028 461 T CA -0.741 61.377 62.100 0.030 0.000 0.995 461 T CB 1.523 70.407 68.868 0.028 0.000 1.051 461 T HN 0.387 nan 8.240 nan 0.000 0.470 462 V N 3.228 123.175 119.914 0.055 0.000 2.540 462 V HA 0.777 4.888 4.120 -0.016 0.000 0.302 462 V C -0.062 176.130 176.094 0.163 0.000 1.035 462 V CA -0.973 61.387 62.300 0.100 0.000 0.873 462 V CB 1.549 33.416 31.823 0.074 0.000 0.992 462 V HN 1.132 nan 8.190 nan 0.000 0.428 463 R N 3.299 123.908 120.500 0.181 0.000 2.698 463 R HA 0.572 4.903 4.340 -0.016 0.000 0.275 463 R C -1.476 174.822 176.300 -0.004 0.000 1.001 463 R CA -0.859 55.321 56.100 0.133 0.000 0.896 463 R CB 1.572 31.897 30.300 0.042 0.000 1.218 463 R HN 0.539 nan 8.270 nan 0.000 0.462 464 Y N 1.904 121.994 120.300 -0.350 0.000 2.397 464 Y HA 0.162 4.703 4.550 -0.016 0.000 0.335 464 Y C -0.385 175.203 175.900 -0.520 0.000 1.213 464 Y CA 0.009 57.560 58.100 -0.915 0.000 1.391 464 Y CB 0.946 38.916 38.460 -0.817 0.000 1.293 464 Y HN 0.710 nan 8.280 nan 0.000 0.557 465 N N 7.651 125.631 118.700 -1.200 0.000 2.558 465 N HA 0.244 4.974 4.740 -0.016 0.000 0.242 465 N C -2.193 172.687 175.510 -1.049 0.000 0.979 465 N CA -2.275 50.301 53.050 -0.790 0.000 0.931 465 N CB 1.484 39.658 38.487 -0.522 0.000 1.122 465 N HN 0.430 nan 8.380 nan 0.000 0.508 466 P HA -0.112 nan 4.420 nan 0.000 0.220 466 P C 1.250 178.394 177.300 -0.261 0.000 1.148 466 P CA 0.747 63.639 63.100 -0.346 0.000 0.803 466 P CB 0.653 32.314 31.700 -0.066 0.000 0.782 467 V N 0.701 120.468 119.914 -0.245 0.000 2.453 467 V HA -0.125 3.986 4.120 -0.016 0.000 0.247 467 V C 2.651 178.642 176.094 -0.171 0.000 1.048 467 V CA 2.544 64.747 62.300 -0.163 0.000 1.049 467 V CB -1.890 29.858 31.823 -0.126 0.000 0.672 467 V HN 0.320 nan 8.190 nan 0.000 0.457 468 T N -4.300 110.107 114.554 -0.245 0.000 3.040 468 T HA 0.137 4.478 4.350 -0.016 0.000 0.250 468 T C 0.913 175.467 174.700 -0.243 0.000 1.058 468 T CA 0.084 62.060 62.100 -0.207 0.000 0.988 468 T CB -0.113 68.639 68.868 -0.194 0.000 0.993 468 T HN 0.411 nan 8.240 nan 0.000 0.519 469 K N 0.700 120.867 120.400 -0.389 0.000 3.129 469 K HA -0.120 4.191 4.320 -0.016 0.000 0.273 469 K C 0.544 176.972 176.600 -0.287 0.000 1.123 469 K CA 0.295 56.383 56.287 -0.332 0.000 0.800 469 K CB -1.664 30.796 32.500 -0.066 0.000 1.238 469 K HN 0.713 nan 8.250 nan 0.000 0.492 470 G N -0.652 107.870 108.800 -0.462 0.000 3.211 470 G HA2 0.639 4.590 3.960 -0.016 0.000 0.262 470 G HA3 0.639 4.590 3.960 -0.016 0.000 0.262 470 G C -1.416 173.302 174.900 -0.303 0.000 1.352 470 G CA -0.728 44.281 45.100 -0.152 0.000 1.004 470 G HN 0.134 nan 8.290 nan 0.000 0.559 471 W N 0.137 121.378 121.300 -0.099 0.000 2.689 471 W HA 0.592 5.243 4.660 -0.016 0.000 0.340 471 W C -0.114 176.392 176.519 -0.022 0.000 1.060 471 W CA -0.648 56.660 57.345 -0.063 0.000 1.218 471 W CB 2.279 31.703 29.460 -0.059 0.000 1.410 471 W HN 0.432 nan 8.180 nan 0.000 0.528 472 R N 3.115 123.683 120.500 0.113 0.000 2.445 472 R HA 0.545 4.875 4.340 -0.016 0.000 0.308 472 R C -1.557 174.802 176.300 0.098 0.000 0.961 472 R CA -0.669 55.482 56.100 0.085 0.000 0.862 472 R CB 1.544 31.834 30.300 -0.017 0.000 1.144 472 R HN 0.418 nan 8.270 nan 0.000 0.447 473 L N 5.109 126.390 121.223 0.097 0.000 2.322 473 L HA 0.546 4.877 4.340 -0.016 0.000 0.281 473 L C -1.319 175.547 176.870 -0.006 0.000 1.014 473 L CA -0.394 54.471 54.840 0.043 0.000 0.815 473 L CB 1.934 44.024 42.059 0.052 0.000 1.247 473 L HN 0.500 nan 8.230 nan 0.000 0.421 477 V N 0.215 120.173 119.914 0.074 0.000 3.158 477 V HA 0.818 4.929 4.120 -0.016 0.000 0.311 477 V C -1.300 174.832 176.094 0.064 0.000 1.181 477 V CA -0.911 61.448 62.300 0.098 0.000 1.054 477 V CB 2.216 34.144 31.823 0.175 0.000 1.085 477 V HN 0.846 nan 8.190 nan 0.000 0.446 478 K N 0.496 120.937 120.400 0.068 0.000 2.501 478 K HA 0.809 5.120 4.320 -0.016 0.000 0.252 478 K C -1.772 174.865 176.600 0.061 0.000 0.934 478 K CA -0.812 55.506 56.287 0.052 0.000 0.797 478 K CB 2.327 34.849 32.500 0.035 0.000 1.270 478 K HN 0.520 nan 8.250 nan 0.000 0.431 479 V N 4.353 124.302 119.914 0.059 0.000 2.432 479 V HA 0.118 4.228 4.120 -0.016 0.000 0.275 479 V C 0.982 177.101 176.094 0.042 0.000 1.043 479 V CA -0.737 61.598 62.300 0.058 0.000 0.925 479 V CB 1.151 33.014 31.823 0.066 0.000 0.985 479 V HN 0.793 nan 8.190 nan 0.000 0.466 480 K N 2.264 122.686 120.400 0.037 0.000 1.965 480 K HA -0.066 4.245 4.320 -0.016 0.000 0.214 480 K C 0.561 177.176 176.600 0.024 0.000 1.046 480 K CA 1.262 57.566 56.287 0.028 0.000 0.944 480 K CB 0.012 32.526 32.500 0.024 0.000 0.726 480 K HN 0.726 nan 8.250 nan 0.000 0.441 481 D N -0.634 119.780 120.400 0.024 0.000 2.440 481 D HA 0.324 4.954 4.640 -0.016 0.000 0.239 481 D C 0.262 176.577 176.300 0.026 0.000 1.084 481 D CA -0.221 53.791 54.000 0.020 0.000 0.843 481 D CB 1.571 42.378 40.800 0.013 0.000 1.097 481 D HN 0.119 nan 8.370 nan 0.000 0.531 482 A N 4.371 127.209 122.820 0.029 0.000 2.070 482 A HA -0.152 4.158 4.320 -0.016 0.000 0.220 482 A C 1.734 179.340 177.584 0.036 0.000 1.159 482 A CA 1.140 53.200 52.037 0.038 0.000 0.656 482 A CB -0.208 18.815 19.000 0.039 0.000 0.800 482 A HN 0.591 nan 8.150 nan 0.000 0.453 483 K N -0.379 120.035 120.400 0.024 0.000 2.525 483 K HA 0.045 4.355 4.320 -0.016 0.000 0.192 483 K C 0.132 176.737 176.600 0.009 0.000 1.029 483 K CA 0.507 56.804 56.287 0.017 0.000 1.029 483 K CB 0.104 32.608 32.500 0.005 0.000 0.814 483 K HN 0.382 nan 8.250 nan 0.000 0.503 484 K N 0.437 120.844 120.400 0.012 0.000 2.238 484 K HA 0.247 4.558 4.320 -0.016 0.000 0.239 484 K C -0.385 176.220 176.600 0.009 0.000 0.987 484 K CA -0.570 55.719 56.287 0.003 0.000 0.857 484 K CB 1.920 34.420 32.500 0.000 0.000 1.154 484 K HN -0.207 nan 8.250 nan 0.000 0.439 485 T N 1.428 115.979 114.554 -0.006 0.000 2.913 485 T HA 0.164 4.505 4.350 -0.016 0.000 0.297 485 T C -0.288 174.411 174.700 -0.002 0.000 1.029 485 T CA 0.069 62.162 62.100 -0.012 0.000 1.104 485 T CB 0.624 69.466 68.868 -0.043 0.000 0.964 485 T HN 0.400 nan 8.240 nan 0.000 0.532 486 T N 4.224 118.785 114.554 0.012 0.000 2.864 486 T HA 0.342 4.682 4.350 -0.016 0.000 0.299 486 T C -0.243 174.469 174.700 0.020 0.000 1.011 486 T CA -0.895 61.224 62.100 0.032 0.000 0.975 486 T CB 1.275 70.190 68.868 0.078 0.000 0.962 486 T HN 0.439 nan 8.240 nan 0.000 0.448 490 A N 0.818 123.912 122.820 0.457 0.000 2.555 490 A HA 0.847 5.157 4.320 -0.016 0.000 0.297 490 A C -1.846 175.977 177.584 0.399 0.000 1.060 490 A CA -0.096 52.186 52.037 0.409 0.000 0.710 490 A CB 1.916 21.197 19.000 0.468 0.000 1.282 490 A HN 0.880 nan 8.150 nan 0.000 0.399 491 A N 1.289 124.233 122.820 0.207 0.000 2.515 491 A HA 0.767 5.077 4.320 -0.016 0.000 0.298 491 A C -1.529 175.998 177.584 -0.094 0.000 1.059 491 A CA -0.511 51.602 52.037 0.127 0.000 0.698 491 A CB 0.984 20.084 19.000 0.167 0.000 1.289 491 A HN 1.071 nan 8.150 nan 0.000 0.404 492 L N 1.552 122.600 121.223 -0.291 0.000 2.326 492 L HA 0.637 4.967 4.340 -0.016 0.000 0.278 492 L C 0.260 176.998 176.870 -0.220 0.000 1.092 492 L CA 0.086 54.703 54.840 -0.371 0.000 0.810 492 L CB 1.391 43.081 42.059 -0.615 0.000 1.153 492 L HN 0.832 nan 8.230 nan 0.000 0.439 493 V N 0.336 120.128 119.914 -0.203 0.000 3.114 493 V HA 0.701 4.812 4.120 -0.016 0.000 0.308 493 V C -0.850 175.134 176.094 -0.182 0.000 1.168 493 V CA -0.880 61.331 62.300 -0.148 0.000 1.015 493 V CB 2.227 34.002 31.823 -0.080 0.000 1.050 493 V HN 0.733 nan 8.190 nan 0.000 0.433 494 N N 1.803 120.413 118.700 -0.151 0.000 2.696 494 N HA 0.713 5.443 4.740 -0.016 0.000 0.246 494 N C 0.232 175.686 175.510 -0.094 0.000 1.057 494 N CA 0.781 53.740 53.050 -0.152 0.000 0.867 494 N CB 0.873 39.261 38.487 -0.165 0.000 1.141 494 N HN 1.864 nan 8.380 nan 0.000 0.517 495 A N 2.958 125.730 122.820 -0.079 0.000 5.122 495 A HA -0.319 3.991 4.320 -0.016 0.000 0.315 495 A C 1.102 178.664 177.584 -0.037 0.000 1.926 495 A CA 1.627 53.634 52.037 -0.050 0.000 0.712 495 A CB -1.806 17.169 19.000 -0.043 0.000 1.325 495 A HN 0.715 nan 8.150 nan 0.000 0.371 496 D N 0.795 121.179 120.400 -0.027 0.000 2.350 496 D HA 0.087 4.717 4.640 -0.016 0.000 0.213 496 D C 0.833 177.126 176.300 -0.011 0.000 1.031 496 D CA 0.940 54.931 54.000 -0.013 0.000 0.861 496 D CB -0.168 40.629 40.800 -0.006 0.000 0.926 496 D HN 0.762 nan 8.370 nan 0.000 0.520 497 Q N 1.097 120.881 119.800 -0.026 0.000 2.296 497 Q HA 0.186 4.516 4.340 -0.016 0.000 0.257 497 Q C -0.771 175.211 176.000 -0.030 0.000 0.942 497 Q CA -0.239 55.550 55.803 -0.023 0.000 0.939 497 Q CB 0.886 29.602 28.738 -0.036 0.000 1.198 497 Q HN -0.118 nan 8.270 nan 0.000 0.429 498 T N 5.634 120.189 114.554 0.001 0.000 2.799 498 T HA 0.144 4.485 4.350 -0.016 0.000 0.296 498 T C 1.127 175.824 174.700 -0.006 0.000 0.947 498 T CA 0.021 62.128 62.100 0.012 0.000 1.141 498 T CB 0.396 69.305 68.868 0.070 0.000 0.891 498 T HN 0.611 nan 8.240 nan 0.000 0.533 499 L N 2.442 123.632 121.223 -0.056 0.000 2.357 499 L HA 0.181 4.512 4.340 -0.016 0.000 0.211 499 L C 1.456 178.300 176.870 -0.043 0.000 1.075 499 L CA 0.131 54.917 54.840 -0.089 0.000 0.830 499 L CB 0.129 42.066 42.059 -0.204 0.000 0.996 499 L HN 0.640 nan 8.230 nan 0.000 0.467 500 S N -0.959 114.740 115.700 -0.002 0.000 2.704 500 S HA 0.379 4.840 4.470 -0.016 0.000 0.296 500 S C -0.488 174.272 174.600 0.266 0.000 1.138 500 S CA -0.925 57.351 58.200 0.126 0.000 0.875 500 S CB 1.822 65.100 63.200 0.130 0.000 1.151 500 S HN 0.232 nan 8.310 nan 0.000 0.500 501 E N 0.396 120.830 120.200 0.390 0.000 2.397 501 E HA 0.337 4.678 4.350 -0.016 0.000 0.254 501 E C -0.877 176.026 176.600 0.504 0.000 1.231 501 E CA -0.595 56.104 56.400 0.498 0.000 0.954 501 E CB -0.002 30.044 29.700 0.577 0.000 1.024 501 E HN 0.494 nan 8.360 nan 0.000 0.481 502 T N 1.388 116.231 114.554 0.482 0.000 2.733 502 T HA 0.089 4.430 4.350 -0.016 0.000 0.294 502 T C -1.174 173.837 174.700 0.518 0.000 0.956 502 T CA -0.462 61.908 62.100 0.451 0.000 0.987 502 T CB -0.002 69.068 68.868 0.336 0.000 0.920 502 T HN 0.449 nan 8.240 nan 0.000 0.470 503 W N 4.477 126.005 121.300 0.380 0.000 2.419 503 W HA 0.403 5.054 4.660 -0.016 0.000 0.312 503 W C 0.131 176.804 176.519 0.258 0.000 1.323 503 W CA -0.380 57.169 57.345 0.341 0.000 1.293 503 W CB 0.407 30.067 29.460 0.333 0.000 1.324 503 W HN 0.506 nan 8.180 nan 0.000 0.512 504 S N 7.223 122.843 115.700 -0.133 0.000 2.601 504 S HA 0.330 4.790 4.470 -0.016 0.000 0.312 504 S C -1.366 172.930 174.600 -0.507 0.000 1.107 504 S CA -0.494 57.590 58.200 -0.193 0.000 1.129 504 S CB -0.180 63.067 63.200 0.078 0.000 0.982 504 S HN 0.439 nan 8.310 nan 0.000 0.469 505 Y N 3.224 122.983 120.300 -0.902 0.000 2.457 505 Y HA 0.587 5.128 4.550 -0.016 0.000 0.333 505 Y C -0.165 175.440 175.900 -0.492 0.000 1.119 505 Y CA -0.468 57.079 58.100 -0.922 0.000 1.143 505 Y CB 1.472 38.986 38.460 -1.577 0.000 1.230 505 Y HN 0.620 nan 8.280 nan 0.000 0.469 506 Q N 5.362 124.737 119.800 -0.709 0.000 2.274 506 Q HA 0.408 4.738 4.340 -0.016 0.000 0.268 506 Q C -2.165 173.687 176.000 -0.247 0.000 1.015 506 Q CA -0.676 54.918 55.803 -0.348 0.000 0.775 506 Q CB 1.330 29.873 28.738 -0.326 0.000 1.256 506 Q HN 0.816 nan 8.270 nan 0.000 0.442 507 L N 6.602 127.841 121.223 0.027 0.000 2.282 507 L HA 0.422 4.752 4.340 -0.016 0.000 0.287 507 L C -2.151 174.742 176.870 0.037 0.000 1.075 507 L CA -1.865 53.050 54.840 0.125 0.000 0.839 507 L CB 0.862 43.058 42.059 0.227 0.000 1.219 507 L HN 0.477 nan 8.230 nan 0.000 0.434 508 P HA -0.028 nan 4.420 nan 0.000 0.269 508 P C -0.392 176.931 177.300 0.038 0.000 1.217 508 P CA -0.244 62.855 63.100 -0.001 0.000 0.783 508 P CB 0.574 32.272 31.700 -0.003 0.000 0.898 509 A N 2.500 125.343 122.820 0.038 0.000 2.520 509 A HA 0.149 4.459 4.320 -0.016 0.000 0.245 509 A C 0.650 178.294 177.584 0.099 0.000 1.072 509 A CA 0.382 52.450 52.037 0.051 0.000 0.761 509 A CB -1.321 17.695 19.000 0.026 0.000 1.004 509 A HN 0.771 nan 8.150 nan 0.000 0.499 510 N N -0.232 118.521 118.700 0.088 0.000 2.984 510 N HA -0.208 4.522 4.740 -0.016 0.000 0.227 510 N C 0.714 176.273 175.510 0.082 0.000 0.903 510 N CA 1.299 54.411 53.050 0.103 0.000 0.995 510 N CB -1.023 37.577 38.487 0.188 0.000 1.065 510 N HN 0.863 nan 8.380 nan 0.000 0.585 511 E N 0.810 121.057 120.200 0.078 0.000 2.158 511 E HA 0.110 4.450 4.350 -0.016 0.000 0.191 511 E C 0.498 177.145 176.600 0.080 0.000 0.982 511 E CA 0.927 57.373 56.400 0.076 0.000 0.823 511 E CB 0.382 30.138 29.700 0.093 0.000 0.766 511 E HN 0.315 nan 8.360 nan 0.000 0.468 512 V N 0.000 119.961 119.914 0.078 0.000 2.409 512 V HA 0.000 4.111 4.120 -0.016 0.000 0.244 512 V CA 0.000 62.340 62.300 0.068 0.000 1.235 512 V CB 0.000 31.867 31.823 0.073 0.000 1.184 512 V HN 0.000 nan 8.190 nan 0.000 0.556