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 2gsn_1_A DATA FIRST_RESID 44 DATA SEQUENCE TPHALLLISI DGLRADMLDR GITPNLSHLA REGVRARWMA PSYPSLTFPN DATA SEQUENCE HYTLVTGLRP DHHGIVHNSM RDPTLGGFWL SKSEAVGDAR WWGGEPVWVG DATA SEQUENCE VENTGQHAAT WSWPGSEAAI KGVRPSQWRH YQKGVRLDTR VDAVRGWLAT DATA SEQUENCE DGAQRNRLVT LYFEHVDEAG HDHGPESRQY ADAVRAVDAA IGRLLAGMQR DATA SEQUENCE DGTRARTNII VVSDHGMAEV APGHAISVED IAPPQIATAI TDGQVIGFEP DATA SEQUENCE LPGQQAAAEA SVLGAHDHYD cWRKAELPAR WQYGSHPRIP SLVcQMHEGW DATA SEQUENCE DALFPDKLAK RAQRGTRGSH GYDPALPSMR AVFLAQGPDL AQGKTLPGFD DATA SEQUENCE NVDVYALMSR LLGIPAAPND GNPATLLPAL RM 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 44 T HA 0.000 nan 4.350 nan 0.000 0.228 44 T C 0.000 174.669 174.700 -0.052 0.000 1.109 44 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 44 T CB 0.000 68.876 68.868 0.013 0.000 0.612 45 P HA 0.406 nan 4.420 nan 0.000 0.274 45 P C -0.442 176.834 177.300 -0.039 0.000 1.237 45 P CA -0.509 62.517 63.100 -0.123 0.000 0.793 45 P CB 0.306 31.957 31.700 -0.082 0.000 0.977 46 H N -0.385 118.686 119.070 0.001 0.000 2.886 46 H HA 0.361 4.919 4.556 0.003 0.000 0.329 46 H C 0.567 175.901 175.328 0.010 0.000 1.044 46 H CA -0.726 55.326 56.048 0.007 0.000 1.456 46 H CB 0.551 30.315 29.762 0.004 0.000 1.464 46 H HN 0.518 nan 8.280 nan 0.000 0.573 47 A N 3.089 126.000 122.820 0.152 0.000 2.346 47 A HA 0.335 4.657 4.320 0.003 0.000 0.252 47 A C -0.566 177.066 177.584 0.081 0.000 1.089 47 A CA -0.435 51.660 52.037 0.096 0.000 0.797 47 A CB 0.424 19.479 19.000 0.091 0.000 1.047 47 A HN 0.525 nan 8.150 nan 0.000 0.494 48 L N 1.340 122.602 121.223 0.065 0.000 2.349 48 L HA 0.625 4.967 4.340 0.003 0.000 0.278 48 L C -1.060 175.852 176.870 0.069 0.000 0.996 48 L CA -0.606 54.267 54.840 0.054 0.000 0.825 48 L CB 1.549 43.629 42.059 0.034 0.000 1.243 48 L HN 0.616 nan 8.230 nan 0.000 0.412 49 L N 5.994 127.260 121.223 0.073 0.000 2.257 49 L HA 0.579 4.921 4.340 0.003 0.000 0.290 49 L C -1.353 175.581 176.870 0.106 0.000 1.044 49 L CA -0.211 54.690 54.840 0.101 0.000 0.810 49 L CB 1.252 43.369 42.059 0.097 0.000 1.193 49 L HN 0.708 nan 8.230 nan 0.000 0.425 50 L N 6.993 128.296 121.223 0.133 0.000 2.298 50 L HA 0.618 4.960 4.340 0.003 0.000 0.284 50 L C -0.994 176.066 176.870 0.317 0.000 1.013 50 L CA -0.008 54.929 54.840 0.162 0.000 0.824 50 L CB 1.012 43.096 42.059 0.040 0.000 1.221 50 L HN 0.565 nan 8.230 nan 0.000 0.418 51 I N 3.712 124.486 120.570 0.341 0.000 2.406 51 I HA 0.371 4.543 4.170 0.003 0.000 0.290 51 I C -0.189 176.195 176.117 0.445 0.000 0.999 51 I CA -0.466 61.074 61.300 0.399 0.000 1.124 51 I CB 1.965 40.138 38.000 0.289 0.000 1.289 51 I HN 0.584 nan 8.210 nan 0.000 0.441 52 S N 7.173 123.166 115.700 0.488 0.000 2.437 52 S HA 0.608 5.080 4.470 0.003 0.000 0.305 52 S C -0.492 174.232 174.600 0.207 0.000 1.109 52 S CA -0.551 57.832 58.200 0.305 0.000 1.099 52 S CB 0.500 63.807 63.200 0.178 0.000 1.004 52 S HN 0.450 nan 8.310 nan 0.000 0.475 53 I N 4.393 125.030 120.570 0.112 0.000 2.310 53 I HA 0.205 4.376 4.170 0.003 0.000 0.287 53 I C 0.237 176.318 176.117 -0.060 0.000 1.073 53 I CA -0.644 60.670 61.300 0.023 0.000 1.216 53 I CB 0.731 38.708 38.000 -0.038 0.000 1.415 53 I HN 0.565 nan 8.210 nan 0.000 0.480 54 D N 5.562 125.904 120.400 -0.096 0.000 2.531 54 D HA -0.001 4.641 4.640 0.003 0.000 0.239 54 D C 1.259 177.474 176.300 -0.141 0.000 1.144 54 D CA 1.496 55.460 54.000 -0.060 0.000 0.869 54 D CB 0.962 41.805 40.800 0.071 0.000 1.160 54 D HN 0.897 nan 8.370 nan 0.000 0.484 55 G N 3.180 111.743 108.800 -0.395 0.000 2.153 55 G HA2 -0.285 3.677 3.960 0.003 0.000 0.252 55 G HA3 -0.285 3.677 3.960 0.003 0.000 0.252 55 G C 0.349 175.247 174.900 -0.004 0.000 0.994 55 G CA 0.334 45.283 45.100 -0.252 0.000 0.698 55 G HN 0.550 nan 8.290 nan 0.000 0.521 56 L N 1.200 122.390 121.223 -0.056 0.000 2.385 56 L HA 0.576 4.918 4.340 0.003 0.000 0.281 56 L C 1.007 177.926 176.870 0.082 0.000 1.106 56 L CA -0.577 54.284 54.840 0.035 0.000 0.856 56 L CB 0.342 42.383 42.059 -0.029 0.000 1.186 56 L HN 0.316 nan 8.230 nan 0.000 0.453 57 R N 3.521 124.128 120.500 0.177 0.000 2.594 57 R HA 0.295 4.636 4.340 0.003 0.000 0.272 57 R C 1.330 177.694 176.300 0.106 0.000 1.074 57 R CA 0.558 56.728 56.100 0.118 0.000 1.105 57 R CB 1.112 31.467 30.300 0.091 0.000 1.008 57 R HN 0.895 nan 8.270 nan 0.000 0.472 58 A N 3.024 125.905 122.820 0.102 0.000 1.948 58 A HA -0.229 4.093 4.320 0.003 0.000 0.220 58 A C 1.366 179.025 177.584 0.125 0.000 1.177 58 A CA 2.004 54.124 52.037 0.138 0.000 0.636 58 A CB -0.471 18.650 19.000 0.202 0.000 0.815 58 A HN 0.943 nan 8.150 nan 0.000 0.449 59 D N -1.098 119.360 120.400 0.098 0.000 2.363 59 D HA -0.071 4.571 4.640 0.003 0.000 0.220 59 D C 1.437 177.785 176.300 0.080 0.000 0.994 59 D CA 0.428 54.479 54.000 0.084 0.000 0.890 59 D CB -0.411 40.423 40.800 0.057 0.000 0.906 59 D HN 0.337 nan 8.370 nan 0.000 0.530 60 M N 0.165 119.822 119.600 0.095 0.000 2.557 60 M HA 0.094 4.576 4.480 0.003 0.000 0.259 60 M C 1.868 178.207 176.300 0.066 0.000 1.086 60 M CA 0.411 55.772 55.300 0.101 0.000 1.096 60 M CB -0.425 32.267 32.600 0.154 0.000 1.424 60 M HN 0.119 nan 8.290 nan 0.000 0.488 61 L N -0.296 120.965 121.223 0.062 0.000 2.478 61 L HA -0.110 4.232 4.340 0.003 0.000 0.223 61 L C 0.607 177.504 176.870 0.044 0.000 1.140 61 L CA 0.583 55.451 54.840 0.046 0.000 0.842 61 L CB -0.262 41.829 42.059 0.053 0.000 0.953 61 L HN 0.195 nan 8.230 nan 0.000 0.452 62 D N -0.255 120.175 120.400 0.051 0.000 2.559 62 D HA 0.124 4.766 4.640 0.003 0.000 0.234 62 D C 1.130 177.453 176.300 0.038 0.000 1.226 62 D CA 0.096 54.123 54.000 0.045 0.000 0.830 62 D CB 0.495 41.327 40.800 0.053 0.000 1.028 62 D HN 0.252 nan 8.370 nan 0.000 0.492 63 R N -0.383 120.138 120.500 0.036 0.000 2.508 63 R HA 0.232 4.574 4.340 0.003 0.000 0.300 63 R C 0.939 177.252 176.300 0.022 0.000 0.970 63 R CA 0.030 56.148 56.100 0.031 0.000 1.102 63 R CB 1.135 31.460 30.300 0.040 0.000 1.246 63 R HN 0.071 nan 8.270 nan 0.000 0.539 64 G N 2.536 111.347 108.800 0.018 0.000 2.176 64 G HA2 -0.253 3.709 3.960 0.003 0.000 0.252 64 G HA3 -0.253 3.709 3.960 0.003 0.000 0.252 64 G C 0.546 175.447 174.900 0.001 0.000 1.024 64 G CA 0.659 45.765 45.100 0.010 0.000 0.755 64 G HN 0.530 nan 8.290 nan 0.000 0.507 65 I N -2.656 117.915 120.570 0.001 0.000 4.081 65 I HA 0.431 4.602 4.170 0.003 0.000 0.333 65 I C 0.819 176.918 176.117 -0.031 0.000 1.413 65 I CA 0.430 61.722 61.300 -0.013 0.000 1.110 65 I CB 0.660 38.657 38.000 -0.005 0.000 1.082 65 I HN 0.177 nan 8.210 nan 0.000 0.402 66 T N -1.976 112.565 114.554 -0.022 0.000 3.732 66 T HA 0.412 4.764 4.350 0.003 0.000 0.234 66 T C -1.837 172.853 174.700 -0.017 0.000 1.146 66 T CA -1.283 60.798 62.100 -0.032 0.000 1.454 66 T CB 0.349 69.201 68.868 -0.026 0.000 0.910 66 T HN -0.018 nan 8.240 nan 0.000 0.640 67 P HA -0.132 nan 4.420 nan 0.000 0.216 67 P C 1.227 178.533 177.300 0.010 0.000 1.150 67 P CA 1.183 64.278 63.100 -0.008 0.000 0.843 67 P CB 0.201 31.884 31.700 -0.029 0.000 0.787 68 N N -0.201 118.493 118.700 -0.010 0.000 2.135 68 N HA -0.017 4.725 4.740 0.003 0.000 0.186 68 N C 2.058 177.589 175.510 0.036 0.000 1.027 68 N CA 0.924 53.980 53.050 0.009 0.000 0.849 68 N CB -0.637 37.833 38.487 -0.028 0.000 1.002 68 N HN 0.202 nan 8.380 nan 0.000 0.425 69 L N 0.910 122.133 121.223 -0.000 0.000 2.093 69 L HA -0.081 4.261 4.340 0.003 0.000 0.208 69 L C 2.338 179.215 176.870 0.012 0.000 1.085 69 L CA 0.781 55.619 54.840 -0.004 0.000 0.755 69 L CB -0.348 41.696 42.059 -0.026 0.000 0.904 69 L HN 0.071 nan 8.230 nan 0.000 0.435 70 S N -1.363 114.353 115.700 0.027 0.000 2.368 70 S HA -0.238 4.234 4.470 0.003 0.000 0.225 70 S C 1.903 176.534 174.600 0.050 0.000 1.030 70 S CA 1.284 59.504 58.200 0.034 0.000 0.999 70 S CB -0.356 62.865 63.200 0.036 0.000 0.844 70 S HN 0.506 nan 8.310 nan 0.000 0.459 71 H N 1.102 120.161 119.070 -0.018 0.000 2.321 71 H HA 0.022 4.580 4.556 0.003 0.000 0.300 71 H C 1.997 177.313 175.328 -0.019 0.000 1.087 71 H CA 1.421 57.458 56.048 -0.018 0.000 1.319 71 H CB -0.508 29.241 29.762 -0.021 0.000 1.379 71 H HN 0.201 nan 8.280 nan 0.000 0.501 72 L N 0.381 121.589 121.223 -0.025 0.000 2.012 72 L HA -0.115 4.227 4.340 0.003 0.000 0.210 72 L C 2.511 179.320 176.870 -0.103 0.000 1.073 72 L CA 1.987 56.781 54.840 -0.078 0.000 0.748 72 L CB -1.249 40.797 42.059 -0.022 0.000 0.891 72 L HN 0.424 nan 8.230 nan 0.000 0.431 73 A N -0.715 122.064 122.820 -0.068 0.000 1.908 73 A HA -0.232 4.090 4.320 0.003 0.000 0.218 73 A C 2.429 179.972 177.584 -0.068 0.000 1.181 73 A CA 1.840 53.843 52.037 -0.055 0.000 0.627 73 A CB -0.548 18.440 19.000 -0.021 0.000 0.818 73 A HN 0.480 nan 8.150 nan 0.000 0.445 74 R N -0.496 119.949 120.500 -0.092 0.000 2.096 74 R HA -0.123 4.219 4.340 0.003 0.000 0.235 74 R C 2.063 178.281 176.300 -0.136 0.000 1.127 74 R CA 1.569 57.609 56.100 -0.100 0.000 0.968 74 R CB -0.299 29.940 30.300 -0.102 0.000 0.861 74 R HN 0.689 nan 8.270 nan 0.000 0.440 75 E N -0.579 119.492 120.200 -0.215 0.000 2.150 75 E HA -0.067 4.285 4.350 0.003 0.000 0.193 75 E C 1.298 177.834 176.600 -0.107 0.000 0.985 75 E CA 0.957 57.245 56.400 -0.186 0.000 0.814 75 E CB 0.130 29.687 29.700 -0.238 0.000 0.752 75 E HN 0.390 nan 8.360 nan 0.000 0.466 76 G N 0.078 108.822 108.800 -0.092 0.000 3.414 76 G HA2 0.420 4.382 3.960 0.003 0.000 0.189 76 G HA3 0.420 4.382 3.960 0.003 0.000 0.189 76 G C -0.674 174.202 174.900 -0.039 0.000 1.329 76 G CA -0.405 44.657 45.100 -0.062 0.000 0.851 76 G HN -0.003 nan 8.290 nan 0.000 0.671 77 V N 0.304 120.200 119.914 -0.030 0.000 2.604 77 V HA 0.726 4.848 4.120 0.003 0.000 0.305 77 V C -0.495 175.615 176.094 0.026 0.000 1.043 77 V CA -0.722 61.587 62.300 0.015 0.000 0.888 77 V CB 1.662 33.521 31.823 0.061 0.000 0.995 77 V HN 0.796 nan 8.190 nan 0.000 0.429 78 R N 3.542 124.084 120.500 0.070 0.000 2.502 78 R HA 0.802 5.144 4.340 0.003 0.000 0.300 78 R C -0.620 175.781 176.300 0.168 0.000 0.984 78 R CA -0.005 56.156 56.100 0.102 0.000 0.882 78 R CB 1.585 31.918 30.300 0.055 0.000 1.180 78 R HN 0.917 nan 8.270 nan 0.000 0.444 79 A N 3.759 126.762 122.820 0.305 0.000 2.316 79 A HA 0.368 4.690 4.320 0.003 0.000 0.284 79 A C 0.532 178.184 177.584 0.113 0.000 1.115 79 A CA -0.584 51.597 52.037 0.241 0.000 0.812 79 A CB 0.618 19.903 19.000 0.475 0.000 1.064 79 A HN 0.993 nan 8.150 nan 0.000 0.489 80 R N 0.516 120.986 120.500 -0.050 0.000 2.103 80 R HA -0.098 4.244 4.340 0.003 0.000 0.242 80 R C 0.088 176.456 176.300 0.114 0.000 1.142 80 R CA 2.043 58.111 56.100 -0.053 0.000 0.960 80 R CB -0.162 29.980 30.300 -0.263 0.000 0.858 80 R HN 0.882 nan 8.270 nan 0.000 0.439 81 W N -2.819 118.544 121.300 0.106 0.000 2.986 81 W HA 0.392 5.054 4.660 0.003 0.000 0.345 81 W C -1.765 174.715 176.519 -0.065 0.000 1.191 81 W CA -1.048 56.323 57.345 0.044 0.000 1.170 81 W CB 0.416 29.890 29.460 0.023 0.000 1.438 81 W HN -0.228 nan 8.180 nan 0.000 0.567 82 M N 2.669 122.421 119.600 0.254 0.000 2.263 82 M HA 0.635 5.117 4.480 0.003 0.000 0.295 82 M C -0.797 175.564 176.300 0.102 0.000 1.028 82 M CA -0.238 54.962 55.300 -0.166 0.000 0.921 82 M CB 1.903 34.263 32.600 -0.399 0.000 1.601 82 M HN 0.568 nan 8.290 nan 0.000 0.440 83 A N 7.093 129.997 122.820 0.140 0.000 2.366 83 A HA 0.723 5.045 4.320 0.003 0.000 0.272 83 A C -2.655 174.956 177.584 0.044 0.000 1.135 83 A CA -1.268 50.839 52.037 0.117 0.000 0.804 83 A CB -0.270 18.837 19.000 0.179 0.000 1.064 83 A HN 0.571 nan 8.150 nan 0.000 0.499 84 P HA 0.209 nan 4.420 nan 0.000 0.274 84 P C -0.192 177.141 177.300 0.055 0.000 1.256 84 P CA -0.220 62.909 63.100 0.048 0.000 0.795 84 P CB 0.805 32.537 31.700 0.053 0.000 1.038 85 S N -0.530 115.205 115.700 0.058 0.000 2.672 85 S HA 0.255 4.727 4.470 0.003 0.000 0.276 85 S C -0.428 174.164 174.600 -0.014 0.000 1.207 85 S CA -0.224 58.016 58.200 0.065 0.000 1.002 85 S CB 0.053 63.306 63.200 0.089 0.000 0.998 85 S HN 0.374 nan 8.310 nan 0.000 0.542 86 Y N 4.233 124.446 120.300 -0.145 0.000 2.335 86 Y HA 0.308 4.860 4.550 0.003 0.000 0.331 86 Y C -2.192 173.445 175.900 -0.438 0.000 1.094 86 Y CA -1.751 56.126 58.100 -0.373 0.000 1.253 86 Y CB 0.633 38.815 38.460 -0.464 0.000 1.203 86 Y HN 0.352 nan 8.280 nan 0.000 0.508 87 P HA 0.090 nan 4.420 nan 0.000 0.282 87 P C -0.814 176.103 177.300 -0.639 0.000 1.249 87 P CA -0.520 61.795 63.100 -1.307 0.000 0.806 87 P CB 1.235 32.269 31.700 -1.111 0.000 0.984 88 S N 2.366 117.718 115.700 -0.580 0.000 3.864 88 S HA 0.263 4.735 4.470 0.003 0.000 0.202 88 S C 0.348 174.854 174.600 -0.157 0.000 1.402 88 S CA -0.390 57.660 58.200 -0.250 0.000 1.072 88 S CB -1.360 61.733 63.200 -0.178 0.000 1.383 88 S HN 0.290 nan 8.310 nan 0.000 0.458 89 L N 0.036 121.184 121.223 -0.126 0.000 2.286 89 L HA 0.470 4.812 4.340 0.003 0.000 0.265 89 L C 1.509 178.516 176.870 0.228 0.000 1.012 89 L CA -0.985 53.853 54.840 -0.004 0.000 0.818 89 L CB 1.065 42.987 42.059 -0.229 0.000 1.337 89 L HN 0.157 nan 8.230 nan 0.000 0.438 90 T N -0.326 114.455 114.554 0.378 0.000 2.770 90 T HA -0.067 4.285 4.350 0.003 0.000 0.263 90 T C 1.473 176.497 174.700 0.541 0.000 1.039 90 T CA 1.536 63.952 62.100 0.527 0.000 1.142 90 T CB -0.150 69.046 68.868 0.546 0.000 0.868 90 T HN 0.299 nan 8.240 nan 0.000 0.435 91 F N 1.431 121.509 119.950 0.215 0.000 2.098 91 F HA 0.111 4.640 4.527 0.003 0.000 0.294 91 F C -0.737 175.231 175.800 0.280 0.000 1.107 91 F CA 0.282 58.419 58.000 0.228 0.000 1.234 91 F CB -1.598 37.514 39.000 0.187 0.000 1.002 91 F HN 0.149 nan 8.300 nan 0.000 0.472 92 P HA -0.162 nan 4.420 nan 0.000 0.215 92 P C 1.286 178.824 177.300 0.397 0.000 1.153 92 P CA 1.693 65.023 63.100 0.385 0.000 0.853 92 P CB -0.020 31.795 31.700 0.193 0.000 0.788 93 N N -1.795 117.075 118.700 0.283 0.000 2.300 93 N HA -0.107 4.635 4.740 0.003 0.000 0.179 93 N C 1.710 177.348 175.510 0.214 0.000 1.016 93 N CA 0.932 54.114 53.050 0.220 0.000 0.876 93 N CB -0.581 37.985 38.487 0.131 0.000 0.979 93 N HN 0.310 nan 8.380 nan 0.000 0.432 94 H N -0.787 118.403 119.070 0.200 0.000 2.387 94 H HA -0.111 4.447 4.556 0.003 0.000 0.299 94 H C 1.549 177.179 175.328 0.503 0.000 1.090 94 H CA 1.506 57.674 56.048 0.200 0.000 1.332 94 H CB -0.066 29.554 29.762 -0.238 0.000 1.386 94 H HN 0.220 nan 8.280 nan 0.000 0.516 95 Y N 0.740 121.244 120.300 0.341 0.000 2.263 95 Y HA -0.166 4.386 4.550 0.003 0.000 0.292 95 Y C 2.408 178.373 175.900 0.108 0.000 1.130 95 Y CA 1.345 59.560 58.100 0.191 0.000 1.179 95 Y CB -0.370 38.088 38.460 -0.003 0.000 0.998 95 Y HN 0.093 nan 8.280 nan 0.000 0.532 96 T N 0.954 115.657 114.554 0.248 0.000 2.684 96 T HA -0.216 4.136 4.350 0.003 0.000 0.267 96 T C 2.109 176.903 174.700 0.157 0.000 1.036 96 T CA 1.791 64.046 62.100 0.260 0.000 1.148 96 T CB -0.582 68.481 68.868 0.324 0.000 0.863 96 T HN 0.276 nan 8.240 nan 0.000 0.436 97 L N 1.197 122.566 121.223 0.242 0.000 2.043 97 L HA -0.112 4.230 4.340 0.003 0.000 0.212 97 L C 2.532 179.521 176.870 0.199 0.000 1.075 97 L CA 1.240 56.246 54.840 0.277 0.000 0.752 97 L CB -0.563 41.759 42.059 0.438 0.000 0.891 97 L HN 0.284 nan 8.230 nan 0.000 0.432 98 V N -5.166 114.807 119.914 0.099 0.000 3.649 98 V HA 0.031 4.153 4.120 0.003 0.000 0.275 98 V C 1.813 177.808 176.094 -0.164 0.000 1.281 98 V CA 1.108 63.346 62.300 -0.104 0.000 1.143 98 V CB -0.466 31.138 31.823 -0.365 0.000 0.892 98 V HN 0.552 nan 8.190 nan 0.000 0.441 99 T N -4.345 110.044 114.554 -0.275 0.000 2.955 99 T HA 0.415 4.767 4.350 0.003 0.000 0.251 99 T C 1.734 176.046 174.700 -0.647 0.000 1.002 99 T CA 0.884 62.675 62.100 -0.517 0.000 0.970 99 T CB 0.470 68.987 68.868 -0.585 0.000 1.091 99 T HN 1.452 nan 8.240 nan 0.000 0.495 100 G N 1.599 110.263 108.800 -0.227 0.000 2.155 100 G HA2 -0.204 3.758 3.960 0.003 0.000 0.257 100 G HA3 -0.204 3.758 3.960 0.003 0.000 0.257 100 G C -0.150 174.722 174.900 -0.047 0.000 0.983 100 G CA 0.469 45.512 45.100 -0.095 0.000 0.676 100 G HN 0.653 nan 8.290 nan 0.000 0.528 101 L N 0.327 121.554 121.223 0.005 0.000 2.334 101 L HA 0.621 4.963 4.340 0.003 0.000 0.276 101 L C 0.885 177.853 176.870 0.164 0.000 1.014 101 L CA -1.421 53.490 54.840 0.117 0.000 0.815 101 L CB 1.241 43.389 42.059 0.150 0.000 1.268 101 L HN -0.038 nan 8.230 nan 0.000 0.428 102 R N 2.277 122.845 120.500 0.113 0.000 2.643 102 R HA 0.095 4.437 4.340 0.003 0.000 0.270 102 R C -1.678 174.438 176.300 -0.306 0.000 1.061 102 R CA -1.680 54.408 56.100 -0.020 0.000 1.107 102 R CB 0.211 30.478 30.300 -0.055 0.000 0.999 102 R HN 0.317 nan 8.270 nan 0.000 0.460 103 P HA -0.174 nan 4.420 nan 0.000 0.217 103 P C 0.695 177.798 177.300 -0.328 0.000 1.148 103 P CA 1.280 63.994 63.100 -0.642 0.000 0.828 103 P CB 0.190 31.853 31.700 -0.061 0.000 0.783 104 D N -2.153 118.164 120.400 -0.139 0.000 2.263 104 D HA -0.163 4.479 4.640 0.003 0.000 0.208 104 D C 1.509 177.770 176.300 -0.065 0.000 0.971 104 D CA 1.255 55.165 54.000 -0.151 0.000 0.867 104 D CB -0.255 40.408 40.800 -0.228 0.000 0.929 104 D HN 0.373 nan 8.370 nan 0.000 0.492 105 H N -2.601 116.478 119.070 0.015 0.000 2.506 105 H HA 0.114 4.672 4.556 0.003 0.000 0.289 105 H C 1.718 177.136 175.328 0.151 0.000 1.009 105 H CA 0.745 56.844 56.048 0.085 0.000 1.303 105 H CB 0.104 29.894 29.762 0.046 0.000 1.453 105 H HN 0.380 nan 8.280 nan 0.000 0.526 106 H N -1.118 118.108 119.070 0.261 0.000 2.535 106 H HA 0.186 4.744 4.556 0.003 0.000 0.273 106 H C 1.422 176.864 175.328 0.190 0.000 0.983 106 H CA 0.577 56.784 56.048 0.264 0.000 1.238 106 H CB 0.478 30.432 29.762 0.319 0.000 1.412 106 H HN 0.486 nan 8.280 nan 0.000 0.562 107 G N 1.800 110.685 108.800 0.141 0.000 2.195 107 G HA2 -0.238 3.724 3.960 0.003 0.000 0.246 107 G HA3 -0.238 3.724 3.960 0.003 0.000 0.246 107 G C 0.275 175.061 174.900 -0.190 0.000 0.984 107 G CA 0.171 45.101 45.100 -0.282 0.000 0.633 107 G HN 0.335 nan 8.290 nan 0.000 0.525 108 I N 3.348 124.005 120.570 0.144 0.000 2.213 108 I HA 0.199 4.371 4.170 0.003 0.000 0.295 108 I C 2.022 178.194 176.117 0.092 0.000 1.172 108 I CA 0.229 61.490 61.300 -0.065 0.000 1.443 108 I CB -0.058 37.855 38.000 -0.144 0.000 1.491 108 I HN 0.295 nan 8.210 nan 0.000 0.652 109 V N 1.081 120.986 119.914 -0.015 0.000 3.306 109 V HA 0.160 4.282 4.120 0.003 0.000 0.264 109 V C 0.785 177.028 176.094 0.249 0.000 1.149 109 V CA 0.988 63.378 62.300 0.149 0.000 1.143 109 V CB -0.596 31.268 31.823 0.068 0.000 0.767 109 V HN 0.705 nan 8.190 nan 0.000 0.476 110 H N -0.552 118.535 119.070 0.028 0.000 2.917 110 H HA 0.334 4.892 4.556 0.003 0.000 0.299 110 H C 0.124 175.456 175.328 0.006 0.000 1.418 110 H CA -0.162 55.896 56.048 0.015 0.000 1.138 110 H CB 1.491 31.268 29.762 0.024 0.000 1.830 110 H HN -0.050 nan 8.280 nan 0.000 0.514 111 N N -0.021 118.825 118.700 0.243 0.000 2.270 111 N HA -0.040 4.702 4.740 0.003 0.000 0.181 111 N C -0.253 175.405 175.510 0.246 0.000 1.016 111 N CA 0.821 53.979 53.050 0.179 0.000 0.870 111 N CB 0.276 38.806 38.487 0.072 0.000 0.979 111 N HN 0.205 nan 8.380 nan 0.000 0.431 112 S N 0.383 116.258 115.700 0.293 0.000 2.502 112 S HA 0.624 5.096 4.470 0.003 0.000 0.304 112 S C -0.218 174.431 174.600 0.081 0.000 1.097 112 S CA -0.605 57.709 58.200 0.191 0.000 1.045 112 S CB 2.205 65.447 63.200 0.071 0.000 1.019 112 S HN -0.000 nan 8.310 nan 0.000 0.481 113 M N 2.179 121.852 119.600 0.122 0.000 2.622 113 M HA 0.531 5.013 4.480 0.003 0.000 0.276 113 M C -1.016 175.408 176.300 0.207 0.000 1.265 113 M CA -0.683 54.675 55.300 0.096 0.000 0.850 113 M CB 2.568 35.181 32.600 0.022 0.000 1.720 113 M HN 0.410 nan 8.290 nan 0.000 0.465 114 R N 0.482 121.126 120.500 0.240 0.000 2.670 114 R HA 0.574 4.916 4.340 0.003 0.000 0.289 114 R C -1.540 174.952 176.300 0.320 0.000 0.965 114 R CA -0.852 55.427 56.100 0.299 0.000 0.899 114 R CB 2.070 32.476 30.300 0.177 0.000 1.173 114 R HN 0.606 nan 8.270 nan 0.000 0.456 115 D N 2.479 123.068 120.400 0.315 0.000 2.879 115 D HA 0.242 4.884 4.640 0.003 0.000 0.236 115 D C -2.054 174.276 176.300 0.049 0.000 1.171 115 D CA -2.119 51.943 54.000 0.103 0.000 0.868 115 D CB 2.670 43.353 40.800 -0.195 0.000 1.598 115 D HN 0.102 nan 8.370 nan 0.000 0.497 116 P HA -0.052 nan 4.420 nan 0.000 0.218 116 P C 1.005 178.303 177.300 -0.003 0.000 1.148 116 P CA 1.257 64.365 63.100 0.014 0.000 0.822 116 P CB 0.453 32.154 31.700 0.001 0.000 0.784 117 T N -1.219 113.308 114.554 -0.047 0.000 3.021 117 T HA 0.144 4.496 4.350 0.003 0.000 0.245 117 T C 1.542 176.208 174.700 -0.057 0.000 1.028 117 T CA 0.584 62.651 62.100 -0.056 0.000 1.139 117 T CB -0.467 68.348 68.868 -0.088 0.000 0.884 117 T HN 0.024 nan 8.240 nan 0.000 0.457 118 L N 0.688 121.832 121.223 -0.132 0.000 2.509 118 L HA 0.302 4.643 4.340 0.003 0.000 0.222 118 L C 1.755 178.730 176.870 0.175 0.000 1.123 118 L CA 0.148 54.926 54.840 -0.103 0.000 0.856 118 L CB -0.923 40.779 42.059 -0.595 0.000 0.985 118 L HN 0.486 nan 8.230 nan 0.000 0.456 119 G N 0.245 109.158 108.800 0.187 0.000 2.512 119 G HA2 -0.237 3.725 3.960 0.003 0.000 0.254 119 G HA3 -0.237 3.725 3.960 0.003 0.000 0.254 119 G C 0.230 175.405 174.900 0.458 0.000 1.199 119 G CA -0.421 44.841 45.100 0.270 0.000 0.941 119 G HN 0.467 nan 8.290 nan 0.000 0.569 120 G N -0.737 108.309 108.800 0.409 0.000 2.400 120 G HA2 0.696 4.658 3.960 0.003 0.000 0.301 120 G HA3 0.696 4.658 3.960 0.003 0.000 0.301 120 G C -1.045 174.012 174.900 0.261 0.000 1.154 120 G CA 0.249 45.616 45.100 0.444 0.000 0.852 120 G HN 1.341 nan 8.290 nan 0.000 0.511 121 F N 2.524 122.409 119.950 -0.109 0.000 2.539 121 F HA 0.702 5.230 4.527 0.003 0.000 0.318 121 F C -0.980 174.721 175.800 -0.166 0.000 1.135 121 F CA -1.147 56.460 58.000 -0.655 0.000 0.915 121 F CB 1.388 39.423 39.000 -1.607 0.000 1.176 121 F HN 0.717 nan 8.300 nan 0.000 0.440 122 W N 5.106 126.028 121.300 -0.631 0.000 3.005 122 W HA 0.457 5.119 4.660 0.004 0.000 0.343 122 W C -1.024 175.091 176.519 -0.673 0.000 1.243 122 W CA -1.093 55.961 57.345 -0.484 0.000 1.186 122 W CB 0.434 29.748 29.460 -0.243 0.000 1.453 122 W HN 0.420 nan 8.180 nan 0.000 0.575 123 L N 1.856 122.853 121.223 -0.376 0.000 2.131 123 L HA -0.150 4.191 4.340 0.003 0.000 0.210 123 L C 2.137 178.791 176.870 -0.359 0.000 1.092 123 L CA 2.031 56.562 54.840 -0.515 0.000 0.759 123 L CB -0.807 40.996 42.059 -0.426 0.000 0.903 123 L HN 0.697 nan 8.230 nan 0.000 0.435 124 S N -1.396 114.181 115.700 -0.205 0.000 2.575 124 S HA -0.005 4.467 4.470 0.003 0.000 0.215 124 S C 0.768 175.181 174.600 -0.312 0.000 0.966 124 S CA -0.308 57.821 58.200 -0.118 0.000 0.911 124 S CB -0.115 63.156 63.200 0.119 0.000 0.780 124 S HN 0.248 nan 8.310 nan 0.000 0.514 125 K N 2.617 122.507 120.400 -0.851 0.000 2.257 125 K HA 0.265 4.587 4.320 0.003 0.000 0.270 125 K C 1.186 177.440 176.600 -0.577 0.000 1.098 125 K CA 0.089 55.864 56.287 -0.854 0.000 0.943 125 K CB 0.470 32.000 32.500 -1.618 0.000 1.316 125 K HN 0.300 nan 8.250 nan 0.000 0.447 126 S N 3.159 118.668 115.700 -0.318 0.000 2.368 126 S HA -0.177 4.295 4.470 0.003 0.000 0.225 126 S C 1.460 175.981 174.600 -0.133 0.000 1.030 126 S CA 1.233 59.321 58.200 -0.186 0.000 0.999 126 S CB -0.153 62.963 63.200 -0.139 0.000 0.844 126 S HN 0.808 nan 8.310 nan 0.000 0.459 127 E N 2.011 122.131 120.200 -0.134 0.000 2.427 127 E HA 0.117 4.468 4.350 0.003 0.000 0.196 127 E C 1.821 178.417 176.600 -0.006 0.000 1.028 127 E CA 0.853 57.229 56.400 -0.040 0.000 0.864 127 E CB -0.383 29.306 29.700 -0.018 0.000 0.813 127 E HN 0.649 nan 8.360 nan 0.000 0.514 128 A N 1.583 124.307 122.820 -0.161 0.000 1.861 128 A HA 0.035 4.357 4.320 0.003 0.000 0.212 128 A C 2.502 180.010 177.584 -0.127 0.000 1.199 128 A CA 0.982 52.929 52.037 -0.150 0.000 0.613 128 A CB -0.696 17.957 19.000 -0.579 0.000 0.846 128 A HN 0.120 nan 8.150 nan 0.000 0.446 129 V N 0.217 119.905 119.914 -0.377 0.000 2.469 129 V HA -0.183 3.938 4.120 0.003 0.000 0.251 129 V C 2.485 178.784 176.094 0.342 0.000 1.064 129 V CA 1.942 64.234 62.300 -0.013 0.000 1.066 129 V CB -1.065 30.686 31.823 -0.120 0.000 0.667 129 V HN 0.629 nan 8.190 nan 0.000 0.461 130 G N -1.027 107.871 108.800 0.164 0.000 2.985 130 G HA2 -0.053 3.909 3.960 0.003 0.000 0.209 130 G HA3 -0.053 3.909 3.960 0.003 0.000 0.209 130 G C 0.316 175.321 174.900 0.176 0.000 1.165 130 G CA 0.042 45.211 45.100 0.115 0.000 0.776 130 G HN 0.469 nan 8.290 nan 0.000 0.541 131 D N 0.806 121.420 120.400 0.356 0.000 2.359 131 D HA 0.470 5.112 4.640 0.003 0.000 0.230 131 D C 1.494 178.103 176.300 0.515 0.000 1.118 131 D CA -0.164 54.061 54.000 0.376 0.000 0.844 131 D CB 1.452 42.508 40.800 0.427 0.000 1.059 131 D HN -0.017 nan 8.370 nan 0.000 0.493 132 A N 5.008 128.023 122.820 0.326 0.000 2.032 132 A HA -0.209 4.113 4.320 0.003 0.000 0.221 132 A C 2.014 179.813 177.584 0.358 0.000 1.165 132 A CA 1.144 53.388 52.037 0.345 0.000 0.645 132 A CB -0.231 18.866 19.000 0.162 0.000 0.807 132 A HN 0.671 nan 8.150 nan 0.000 0.453 133 R N -1.963 118.664 120.500 0.211 0.000 2.193 133 R HA -0.177 4.165 4.340 0.003 0.000 0.229 133 R C 1.667 177.929 176.300 -0.063 0.000 1.110 133 R CA 1.364 57.483 56.100 0.032 0.000 0.988 133 R CB -0.277 29.965 30.300 -0.096 0.000 0.871 133 R HN 0.799 nan 8.270 nan 0.000 0.458 134 W N -0.504 120.817 121.300 0.035 0.000 2.467 134 W HA -0.076 4.586 4.660 0.003 0.000 0.275 134 W C 0.059 176.351 176.519 -0.379 0.000 1.239 134 W CA 0.013 57.195 57.345 -0.272 0.000 1.266 134 W CB -0.010 29.128 29.460 -0.536 0.000 1.112 134 W HN 0.000 nan 8.180 nan 0.000 0.576 135 W N 1.351 122.734 121.300 0.139 0.000 2.283 135 W HA 0.548 5.210 4.660 0.003 0.000 0.317 135 W C 0.672 177.284 176.519 0.154 0.000 1.042 135 W CA -1.036 56.306 57.345 -0.005 0.000 1.348 135 W CB 0.026 29.393 29.460 -0.155 0.000 1.216 135 W HN -0.267 nan 8.180 nan 0.000 0.404 136 G N 1.479 110.533 108.800 0.422 0.000 2.599 136 G HA2 0.536 4.497 3.960 0.003 0.000 0.264 136 G HA3 0.536 4.497 3.960 0.003 0.000 0.264 136 G C 0.597 175.711 174.900 0.357 0.000 1.200 136 G CA 0.225 45.538 45.100 0.356 0.000 0.896 136 G HN 0.956 nan 8.290 nan 0.000 0.536 137 G N -0.647 108.265 108.800 0.186 0.000 2.601 137 G HA2 -0.158 3.804 3.960 0.003 0.000 0.252 137 G HA3 -0.158 3.804 3.960 0.003 0.000 0.252 137 G C -0.040 174.869 174.900 0.015 0.000 1.294 137 G CA 0.427 45.562 45.100 0.059 0.000 0.912 137 G HN 0.992 nan 8.290 nan 0.000 0.574 138 E N 1.033 121.165 120.200 -0.114 0.000 2.325 138 E HA 0.468 4.819 4.350 0.003 0.000 0.248 138 E C -2.479 173.952 176.600 -0.283 0.000 0.912 138 E CA -2.029 54.286 56.400 -0.142 0.000 0.782 138 E CB 1.940 31.587 29.700 -0.088 0.000 1.264 138 E HN 0.394 nan 8.360 nan 0.000 0.417 139 P HA -0.031 nan 4.420 nan 0.000 0.274 139 P C 1.286 178.195 177.300 -0.652 0.000 1.231 139 P CA -0.232 62.404 63.100 -0.773 0.000 0.790 139 P CB 1.172 31.995 31.700 -1.462 0.000 0.951 140 V N -0.582 119.063 119.914 -0.449 0.000 2.453 140 V HA -0.255 3.867 4.120 0.003 0.000 0.252 140 V C 2.092 178.086 176.094 -0.166 0.000 1.068 140 V CA 1.954 64.127 62.300 -0.213 0.000 1.070 140 V CB -2.264 29.459 31.823 -0.167 0.000 0.664 140 V HN 0.724 nan 8.190 nan 0.000 0.461 141 W N 0.597 121.847 121.300 -0.083 0.000 2.374 141 W HA 0.056 4.718 4.660 0.002 0.000 0.288 141 W C 1.961 178.452 176.519 -0.048 0.000 1.218 141 W CA 1.091 58.389 57.345 -0.078 0.000 1.245 141 W CB -1.574 27.823 29.460 -0.105 0.000 1.126 141 W HN 0.074 nan 8.180 nan 0.000 0.545 142 V N 2.457 122.294 119.914 -0.130 0.000 2.295 142 V HA -0.184 3.938 4.120 0.003 0.000 0.246 142 V C 2.666 178.752 176.094 -0.014 0.000 1.049 142 V CA 2.306 64.596 62.300 -0.017 0.000 1.024 142 V CB -1.607 30.155 31.823 -0.103 0.000 0.648 142 V HN 0.461 nan 8.190 nan 0.000 0.447 143 G N -0.156 108.611 108.800 -0.055 0.000 2.446 143 G HA2 -0.230 3.732 3.960 0.003 0.000 0.217 143 G HA3 -0.230 3.732 3.960 0.003 0.000 0.217 143 G C 1.680 176.570 174.900 -0.016 0.000 1.168 143 G CA 1.363 46.448 45.100 -0.026 0.000 0.771 143 G HN 0.374 nan 8.290 nan 0.000 0.551 144 V N 0.762 120.673 119.914 -0.005 0.000 2.261 144 V HA -0.144 3.978 4.120 0.003 0.000 0.246 144 V C 2.826 178.918 176.094 -0.002 0.000 1.047 144 V CA 2.082 64.381 62.300 -0.002 0.000 1.015 144 V CB -0.394 31.445 31.823 0.026 0.000 0.642 144 V HN 0.329 nan 8.190 nan 0.000 0.446 145 E N 0.324 120.550 120.200 0.043 0.000 2.118 145 E HA -0.196 4.156 4.350 0.003 0.000 0.195 145 E C 1.945 178.556 176.600 0.018 0.000 0.992 145 E CA 1.027 57.457 56.400 0.050 0.000 0.804 145 E CB -0.499 29.267 29.700 0.110 0.000 0.741 145 E HN 0.548 nan 8.360 nan 0.000 0.458 146 N N 0.477 119.186 118.700 0.015 0.000 2.512 146 N HA -0.077 4.665 4.740 0.003 0.000 0.183 146 N C 1.550 177.053 175.510 -0.012 0.000 1.073 146 N CA 1.213 54.266 53.050 0.005 0.000 0.911 146 N CB -0.119 38.372 38.487 0.007 0.000 0.964 146 N HN 0.282 nan 8.380 nan 0.000 0.447 147 T N -4.284 110.253 114.554 -0.028 0.000 3.086 147 T HA 0.338 4.690 4.350 0.003 0.000 0.250 147 T C 1.327 175.989 174.700 -0.064 0.000 1.074 147 T CA 0.532 62.608 62.100 -0.041 0.000 0.988 147 T CB 0.408 69.249 68.868 -0.045 0.000 0.988 147 T HN 0.206 nan 8.240 nan 0.000 0.530 148 G N 0.718 109.469 108.800 -0.081 0.000 2.213 148 G HA2 -0.226 3.736 3.960 0.003 0.000 0.236 148 G HA3 -0.226 3.736 3.960 0.003 0.000 0.236 148 G C -0.020 174.692 174.900 -0.313 0.000 0.991 148 G CA 0.029 45.052 45.100 -0.129 0.000 0.629 148 G HN 0.657 nan 8.290 nan 0.000 0.517 149 Q N 0.021 119.650 119.800 -0.284 0.000 2.237 149 Q HA 0.625 4.967 4.340 0.003 0.000 0.219 149 Q C -0.184 175.542 176.000 -0.456 0.000 0.999 149 Q CA -0.567 55.004 55.803 -0.387 0.000 0.959 149 Q CB 0.731 29.373 28.738 -0.160 0.000 1.173 149 Q HN 0.541 nan 8.270 nan 0.000 0.527 150 H N -1.133 117.943 119.070 0.009 0.000 2.679 150 H HA 0.679 5.236 4.556 0.002 0.000 0.367 150 H C -1.172 174.154 175.328 -0.003 0.000 1.162 150 H CA -0.806 55.242 56.048 -0.000 0.000 1.181 150 H CB 1.828 31.581 29.762 -0.016 0.000 1.693 150 H HN 0.704 nan 8.280 nan 0.000 0.538 151 A N 0.999 123.892 122.820 0.123 0.000 2.365 151 A HA 0.765 5.087 4.320 0.003 0.000 0.318 151 A C -0.822 176.705 177.584 -0.095 0.000 1.091 151 A CA -0.476 51.588 52.037 0.045 0.000 0.763 151 A CB 1.219 20.287 19.000 0.113 0.000 1.248 151 A HN 0.760 nan 8.150 nan 0.000 0.442 152 A N 1.568 124.285 122.820 -0.172 0.000 2.335 152 A HA 0.794 5.116 4.320 0.003 0.000 0.304 152 A C -0.111 177.283 177.584 -0.317 0.000 1.118 152 A CA -0.023 51.725 52.037 -0.482 0.000 0.757 152 A CB 0.830 19.353 19.000 -0.795 0.000 1.188 152 A HN 1.661 nan 8.150 nan 0.000 0.460 153 T N -0.685 113.658 114.554 -0.353 0.000 2.824 153 T HA 0.512 4.864 4.350 0.003 0.000 0.282 153 T C -0.636 174.145 174.700 0.134 0.000 0.993 153 T CA -0.399 61.652 62.100 -0.080 0.000 0.967 153 T CB 1.311 70.006 68.868 -0.288 0.000 0.960 153 T HN 0.767 nan 8.240 nan 0.000 0.441 154 W N 5.086 126.541 121.300 0.258 0.000 2.175 154 W HA 0.350 5.012 4.660 0.003 0.000 0.350 154 W C 0.642 177.290 176.519 0.216 0.000 0.877 154 W CA 0.006 57.532 57.345 0.303 0.000 1.544 154 W CB -0.349 29.301 29.460 0.317 0.000 1.585 154 W HN 1.384 nan 8.180 nan 0.000 0.347 155 S N 2.399 118.078 115.700 -0.035 0.000 3.361 155 S HA -0.246 4.226 4.470 0.003 0.000 0.288 155 S C 0.001 174.481 174.600 -0.201 0.000 1.269 155 S CA 0.277 58.419 58.200 -0.096 0.000 0.976 155 S CB -2.337 60.892 63.200 0.049 0.000 1.162 155 S HN 0.573 nan 8.310 nan 0.000 0.643 156 W N 3.012 124.163 121.300 -0.249 0.000 2.308 156 W HA 0.374 5.036 4.660 0.003 0.000 0.324 156 W C -2.590 173.691 176.519 -0.396 0.000 1.387 156 W CA -1.487 55.700 57.345 -0.263 0.000 1.250 156 W CB 0.156 29.593 29.460 -0.037 0.000 1.257 156 W HN 0.145 nan 8.180 nan 0.000 0.554 157 P HA 0.002 nan 4.420 nan 0.000 0.258 157 P C 0.612 177.749 177.300 -0.272 0.000 1.172 157 P CA 2.398 65.112 63.100 -0.642 0.000 0.762 157 P CB 0.198 31.232 31.700 -1.109 0.000 0.764 158 G N 2.750 111.091 108.800 -0.765 0.000 2.259 158 G HA2 -0.291 3.671 3.960 0.003 0.000 0.217 158 G HA3 -0.291 3.671 3.960 0.003 0.000 0.217 158 G C 1.196 175.671 174.900 -0.708 0.000 1.001 158 G CA 0.353 44.598 45.100 -1.426 0.000 0.627 158 G HN 0.573 nan 8.290 nan 0.000 0.501 159 S N 0.352 115.686 115.700 -0.610 0.000 2.555 159 S HA 0.157 4.628 4.470 0.003 0.000 0.230 159 S C 1.407 175.499 174.600 -0.847 0.000 0.978 159 S CA 1.432 59.082 58.200 -0.918 0.000 0.934 159 S CB -0.067 62.560 63.200 -0.956 0.000 0.766 159 S HN 0.635 nan 8.310 nan 0.000 0.533 160 E N 0.890 120.674 120.200 -0.694 0.000 2.479 160 E HA 0.383 4.735 4.350 0.003 0.000 0.193 160 E C 0.639 176.785 176.600 -0.756 0.000 1.049 160 E CA 0.147 56.073 56.400 -0.790 0.000 0.870 160 E CB 0.371 29.856 29.700 -0.359 0.000 0.944 160 E HN 0.681 nan 8.360 nan 0.000 0.492 161 A N 1.044 123.485 122.820 -0.633 0.000 2.299 161 A HA 0.707 5.029 4.320 0.003 0.000 0.332 161 A C -0.246 177.118 177.584 -0.367 0.000 1.131 161 A CA -0.521 51.274 52.037 -0.402 0.000 0.844 161 A CB 1.058 19.853 19.000 -0.343 0.000 1.251 161 A HN 0.123 nan 8.150 nan 0.000 0.486 162 A N 1.595 124.303 122.820 -0.187 0.000 3.094 162 A HA 0.534 4.856 4.320 0.003 0.000 0.288 162 A C -0.064 177.518 177.584 -0.004 0.000 1.519 162 A CA -0.274 51.702 52.037 -0.101 0.000 1.227 162 A CB -1.021 17.943 19.000 -0.059 0.000 1.175 162 A HN 0.625 nan 8.150 nan 0.000 0.568 163 I N 1.617 122.201 120.570 0.024 0.000 2.556 163 I HA 0.020 4.192 4.170 0.003 0.000 0.284 163 I C 0.590 176.753 176.117 0.077 0.000 1.114 163 I CA -0.139 61.213 61.300 0.087 0.000 1.418 163 I CB 0.599 38.671 38.000 0.120 0.000 1.394 163 I HN 0.628 nan 8.210 nan 0.000 0.552 164 K N 4.891 125.340 120.400 0.081 0.000 2.975 164 K HA -0.267 4.055 4.320 0.003 0.000 0.257 164 K C 0.932 177.558 176.600 0.044 0.000 1.005 164 K CA 0.667 56.988 56.287 0.057 0.000 0.738 164 K CB -1.831 30.695 32.500 0.042 0.000 1.236 164 K HN 1.228 nan 8.250 nan 0.000 0.483 165 G N -1.316 107.510 108.800 0.043 0.000 2.162 165 G HA2 -0.306 3.656 3.960 0.003 0.000 0.260 165 G HA3 -0.306 3.656 3.960 0.003 0.000 0.260 165 G C 0.045 174.963 174.900 0.030 0.000 0.976 165 G CA 0.177 45.296 45.100 0.033 0.000 0.655 165 G HN 0.257 nan 8.290 nan 0.000 0.533 166 V N 1.669 121.606 119.914 0.038 0.000 2.376 166 V HA 0.494 4.616 4.120 0.003 0.000 0.287 166 V C 0.675 176.799 176.094 0.050 0.000 1.015 166 V CA -0.980 61.352 62.300 0.053 0.000 0.834 166 V CB 1.296 33.164 31.823 0.074 0.000 1.001 166 V HN 0.393 nan 8.190 nan 0.000 0.428 167 R N 4.465 124.957 120.500 -0.014 0.000 2.528 167 R HA 0.463 4.805 4.340 0.003 0.000 0.271 167 R C -2.466 173.810 176.300 -0.041 0.000 1.056 167 R CA -1.645 54.371 56.100 -0.140 0.000 1.117 167 R CB 0.724 30.906 30.300 -0.197 0.000 1.085 167 R HN 0.389 nan 8.270 nan 0.000 0.530 168 P HA 0.069 nan 4.420 nan 0.000 0.272 168 P C -0.015 177.322 177.300 0.062 0.000 1.240 168 P CA -0.075 62.981 63.100 -0.073 0.000 0.791 168 P CB 0.642 32.161 31.700 -0.301 0.000 0.978 169 S N -0.909 114.789 115.700 -0.004 0.000 2.402 169 S HA -0.084 4.388 4.470 0.003 0.000 0.229 169 S C 0.655 175.152 174.600 -0.172 0.000 1.021 169 S CA 1.191 59.343 58.200 -0.079 0.000 0.974 169 S CB -0.232 62.863 63.200 -0.175 0.000 0.800 169 S HN 0.516 nan 8.310 nan 0.000 0.484 170 Q N 0.285 119.914 119.800 -0.286 0.000 2.356 170 Q HA 0.466 4.808 4.340 0.003 0.000 0.270 170 Q C -0.762 175.035 176.000 -0.338 0.000 1.058 170 Q CA -0.528 54.978 55.803 -0.494 0.000 0.802 170 Q CB 2.365 30.476 28.738 -1.046 0.000 1.303 170 Q HN 0.581 nan 8.270 nan 0.000 0.444 171 W N 1.002 122.051 121.300 -0.419 0.000 2.986 171 W HA 0.623 5.284 4.660 0.002 0.000 0.345 171 W C -1.505 174.801 176.519 -0.354 0.000 1.191 171 W CA -0.765 56.336 57.345 -0.408 0.000 1.170 171 W CB 0.912 30.099 29.460 -0.455 0.000 1.438 171 W HN 0.718 nan 8.180 nan 0.000 0.567 172 R N 0.387 120.840 120.500 -0.079 0.000 2.752 172 R HA 0.382 4.723 4.340 0.003 0.000 0.271 172 R C -1.414 174.830 176.300 -0.093 0.000 1.026 172 R CA -0.871 55.080 56.100 -0.248 0.000 0.901 172 R CB 1.671 31.730 30.300 -0.401 0.000 1.243 172 R HN 0.546 nan 8.270 nan 0.000 0.463 173 H N 1.507 120.599 119.070 0.036 0.000 2.800 173 H HA 0.061 4.618 4.556 0.003 0.000 0.291 173 H C -0.634 174.682 175.328 -0.020 0.000 1.076 173 H CA -0.087 55.994 56.048 0.055 0.000 1.452 173 H CB 0.284 30.073 29.762 0.045 0.000 1.461 173 H HN 0.463 nan 8.280 nan 0.000 0.488 174 Y N 3.382 123.678 120.300 -0.007 0.000 2.810 174 Y HA -0.027 4.525 4.550 0.003 0.000 0.332 174 Y C -0.022 175.887 175.900 0.014 0.000 1.243 174 Y CA 0.412 58.486 58.100 -0.042 0.000 1.537 174 Y CB 0.328 38.767 38.460 -0.035 0.000 1.265 174 Y HN 0.577 nan 8.280 nan 0.000 0.572 175 Q N 4.268 123.661 119.800 -0.677 0.000 2.451 175 Q HA 0.400 4.742 4.340 0.003 0.000 0.281 175 Q C -1.341 174.228 176.000 -0.720 0.000 1.099 175 Q CA -1.020 54.469 55.803 -0.523 0.000 0.806 175 Q CB 1.446 30.055 28.738 -0.216 0.000 1.419 175 Q HN 0.514 nan 8.270 nan 0.000 0.427 176 K N 0.391 120.574 120.400 -0.362 0.000 2.237 176 K HA 0.461 4.783 4.320 0.003 0.000 0.270 176 K C 0.472 177.015 176.600 -0.095 0.000 1.015 176 K CA 0.747 56.920 56.287 -0.191 0.000 0.949 176 K CB 0.622 33.103 32.500 -0.031 0.000 0.976 176 K HN 0.879 nan 8.250 nan 0.000 0.472 177 G N 0.596 109.383 108.800 -0.021 0.000 2.147 177 G HA2 -0.229 3.732 3.960 0.003 0.000 0.244 177 G HA3 -0.229 3.732 3.960 0.003 0.000 0.244 177 G C 0.081 175.026 174.900 0.075 0.000 1.005 177 G CA 0.068 45.194 45.100 0.044 0.000 0.713 177 G HN 0.341 nan 8.290 nan 0.000 0.515 178 V N 0.617 120.589 119.914 0.098 0.000 2.637 178 V HA 0.288 4.410 4.120 0.003 0.000 0.296 178 V C 1.492 177.687 176.094 0.168 0.000 1.046 178 V CA -0.147 62.247 62.300 0.156 0.000 1.066 178 V CB 0.808 32.809 31.823 0.297 0.000 0.968 178 V HN 0.497 nan 8.190 nan 0.000 0.483 179 R N 2.951 123.514 120.500 0.105 0.000 2.694 179 R HA 0.200 4.542 4.340 0.003 0.000 0.268 179 R C 1.235 177.552 176.300 0.028 0.000 1.061 179 R CA -0.352 55.790 56.100 0.071 0.000 1.133 179 R CB 0.255 30.569 30.300 0.024 0.000 1.020 179 R HN 0.587 nan 8.270 nan 0.000 0.475 180 L N 1.428 122.658 121.223 0.012 0.000 2.046 180 L HA -0.242 4.100 4.340 0.003 0.000 0.208 180 L C 2.086 178.914 176.870 -0.071 0.000 1.077 180 L CA 1.480 56.315 54.840 -0.009 0.000 0.747 180 L CB -0.518 41.511 42.059 -0.049 0.000 0.896 180 L HN 0.813 nan 8.230 nan 0.000 0.432 181 D N -1.238 119.116 120.400 -0.077 0.000 2.144 181 D HA -0.165 4.477 4.640 0.003 0.000 0.200 181 D C 1.811 178.014 176.300 -0.161 0.000 0.978 181 D CA 1.735 55.673 54.000 -0.102 0.000 0.833 181 D CB -0.553 40.204 40.800 -0.073 0.000 0.961 181 D HN 0.204 nan 8.370 nan 0.000 0.470 182 T N 1.596 116.059 114.554 -0.151 0.000 2.635 182 T HA -0.220 4.132 4.350 0.003 0.000 0.267 182 T C 2.116 176.559 174.700 -0.428 0.000 1.040 182 T CA 2.424 64.417 62.100 -0.179 0.000 1.156 182 T CB -0.285 68.550 68.868 -0.054 0.000 0.863 182 T HN 0.447 nan 8.240 nan 0.000 0.430 183 R N 0.846 120.927 120.500 -0.698 0.000 2.092 183 R HA 0.041 4.383 4.340 0.003 0.000 0.231 183 R C 2.302 178.099 176.300 -0.839 0.000 1.119 183 R CA 1.034 56.291 56.100 -1.405 0.000 0.970 183 R CB -1.021 28.179 30.300 -1.833 0.000 0.864 183 R HN 0.222 nan 8.270 nan 0.000 0.440 184 V N 2.473 122.100 119.914 -0.477 0.000 2.343 184 V HA -0.209 3.912 4.120 0.003 0.000 0.247 184 V C 1.534 177.465 176.094 -0.272 0.000 1.051 184 V CA 2.184 64.318 62.300 -0.277 0.000 1.036 184 V CB -0.468 31.282 31.823 -0.121 0.000 0.654 184 V HN 0.330 nan 8.190 nan 0.000 0.451 185 D N 0.190 120.423 120.400 -0.278 0.000 2.149 185 D HA -0.053 4.588 4.640 0.003 0.000 0.201 185 D C 2.206 178.298 176.300 -0.346 0.000 0.972 185 D CA 1.424 55.279 54.000 -0.241 0.000 0.835 185 D CB -0.322 40.369 40.800 -0.181 0.000 0.966 185 D HN 0.428 nan 8.370 nan 0.000 0.476 186 A N 0.643 123.167 122.820 -0.494 0.000 1.877 186 A HA -0.146 4.175 4.320 0.003 0.000 0.216 186 A C 2.498 179.413 177.584 -1.115 0.000 1.186 186 A CA 1.270 52.823 52.037 -0.806 0.000 0.620 186 A CB -0.845 17.704 19.000 -0.752 0.000 0.822 186 A HN 0.139 nan 8.150 nan 0.000 0.443 187 V N 0.050 119.533 119.914 -0.717 0.000 2.343 187 V HA -0.257 3.865 4.120 0.003 0.000 0.247 187 V C 2.665 178.688 176.094 -0.119 0.000 1.051 187 V CA 2.289 64.430 62.300 -0.265 0.000 1.036 187 V CB -0.798 30.984 31.823 -0.067 0.000 0.654 187 V HN 0.645 nan 8.190 nan 0.000 0.451 188 R N 0.099 120.497 120.500 -0.170 0.000 2.081 188 R HA -0.143 4.199 4.340 0.003 0.000 0.235 188 R C 2.355 178.610 176.300 -0.073 0.000 1.131 188 R CA 1.749 57.796 56.100 -0.088 0.000 0.960 188 R CB -0.727 29.513 30.300 -0.099 0.000 0.856 188 R HN 0.548 nan 8.270 nan 0.000 0.436 189 G N 0.285 108.982 108.800 -0.172 0.000 2.440 189 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 189 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 189 G C 0.896 175.826 174.900 0.050 0.000 1.154 189 G CA 0.600 45.632 45.100 -0.113 0.000 0.767 189 G HN 0.370 nan 8.290 nan 0.000 0.552 190 W N 0.599 121.922 121.300 0.037 0.000 2.425 190 W HA 0.191 4.853 4.660 0.004 0.000 0.277 190 W C 2.399 178.946 176.519 0.047 0.000 1.231 190 W CA 0.083 57.455 57.345 0.045 0.000 1.248 190 W CB -0.949 28.549 29.460 0.063 0.000 1.117 190 W HN 0.178 nan 8.180 nan 0.000 0.568 191 L N -0.008 121.366 121.223 0.251 0.000 2.217 191 L HA -0.061 4.281 4.340 0.003 0.000 0.211 191 L C 2.483 179.423 176.870 0.117 0.000 1.107 191 L CA 1.242 56.179 54.840 0.161 0.000 0.783 191 L CB -0.857 41.271 42.059 0.115 0.000 0.919 191 L HN -0.154 nan 8.230 nan 0.000 0.442 192 A N -0.670 122.210 122.820 0.100 0.000 2.132 192 A HA 0.021 4.343 4.320 0.003 0.000 0.213 192 A C 1.252 178.883 177.584 0.080 0.000 1.154 192 A CA 0.561 52.640 52.037 0.071 0.000 0.753 192 A CB -0.685 18.340 19.000 0.042 0.000 0.826 192 A HN 0.409 nan 8.150 nan 0.000 0.469 193 T N 0.622 115.243 114.554 0.111 0.000 2.940 193 T HA 0.394 4.746 4.350 0.003 0.000 0.309 193 T C -0.193 174.559 174.700 0.088 0.000 1.056 193 T CA 0.056 62.218 62.100 0.104 0.000 1.137 193 T CB 0.807 69.755 68.868 0.134 0.000 0.976 193 T HN 0.468 nan 8.240 nan 0.000 0.547 194 D N 0.536 120.978 120.400 0.071 0.000 2.712 194 D HA 0.666 5.308 4.640 0.003 0.000 0.252 194 D C 0.959 177.296 176.300 0.061 0.000 1.123 194 D CA 0.014 54.052 54.000 0.063 0.000 1.109 194 D CB 0.299 41.129 40.800 0.050 0.000 1.313 194 D HN 1.031 nan 8.370 nan 0.000 0.629 195 G N -0.371 108.461 108.800 0.054 0.000 2.564 195 G HA2 -0.059 3.902 3.960 0.003 0.000 0.273 195 G HA3 -0.059 3.902 3.960 0.003 0.000 0.273 195 G C 0.927 175.872 174.900 0.075 0.000 1.242 195 G CA 1.658 46.789 45.100 0.052 0.000 0.951 195 G HN 1.343 nan 8.290 nan 0.000 0.564 196 A N -1.115 121.750 122.820 0.075 0.000 2.206 196 A HA 0.293 4.615 4.320 0.003 0.000 0.211 196 A C 1.968 179.633 177.584 0.135 0.000 1.158 196 A CA 2.163 54.274 52.037 0.123 0.000 0.761 196 A CB -0.163 18.893 19.000 0.093 0.000 0.801 196 A HN 0.673 nan 8.150 nan 0.000 0.473 197 Q N -0.469 119.372 119.800 0.069 0.000 2.220 197 Q HA 0.190 4.532 4.340 0.003 0.000 0.205 197 Q C 0.607 176.667 176.000 0.100 0.000 0.865 197 Q CA -0.116 55.692 55.803 0.008 0.000 0.960 197 Q CB 0.098 28.829 28.738 -0.012 0.000 1.097 197 Q HN 0.575 nan 8.270 nan 0.000 0.493 198 R N 1.743 122.344 120.500 0.169 0.000 2.489 198 R HA 0.083 4.425 4.340 0.003 0.000 0.287 198 R C -0.803 175.603 176.300 0.177 0.000 1.053 198 R CA 0.080 56.268 56.100 0.147 0.000 1.036 198 R CB 0.432 30.798 30.300 0.109 0.000 0.966 198 R HN 0.115 nan 8.270 nan 0.000 0.432 199 N N 3.731 122.512 118.700 0.136 0.000 2.437 199 N HA 0.059 4.801 4.740 0.003 0.000 0.259 199 N C 0.335 175.901 175.510 0.094 0.000 0.983 199 N CA -0.302 52.821 53.050 0.122 0.000 0.937 199 N CB 1.843 40.392 38.487 0.104 0.000 1.122 199 N HN 0.520 nan 8.380 nan 0.000 0.499 200 R N 1.882 122.422 120.500 0.067 0.000 2.148 200 R HA 0.104 4.446 4.340 0.003 0.000 0.223 200 R C -0.102 176.231 176.300 0.055 0.000 1.088 200 R CA 1.028 57.156 56.100 0.047 0.000 0.985 200 R CB -0.108 30.198 30.300 0.011 0.000 0.880 200 R HN 0.527 nan 8.270 nan 0.000 0.451 201 L N 0.235 121.496 121.223 0.062 0.000 2.385 201 L HA 0.547 4.889 4.340 0.003 0.000 0.273 201 L C -1.608 175.312 176.870 0.083 0.000 0.990 201 L CA -0.832 54.047 54.840 0.065 0.000 0.821 201 L CB 2.435 44.529 42.059 0.058 0.000 1.279 201 L HN -0.174 nan 8.230 nan 0.000 0.412 202 V N 3.198 123.180 119.914 0.114 0.000 2.531 202 V HA 0.695 4.817 4.120 0.003 0.000 0.301 202 V C -0.080 176.131 176.094 0.194 0.000 1.034 202 V CA -0.248 62.158 62.300 0.177 0.000 0.865 202 V CB 2.018 33.994 31.823 0.256 0.000 0.995 202 V HN 0.887 nan 8.190 nan 0.000 0.424 203 T N 2.827 117.521 114.554 0.234 0.000 2.885 203 T HA 0.862 5.213 4.350 0.003 0.000 0.285 203 T C -1.091 173.877 174.700 0.448 0.000 1.019 203 T CA -0.734 61.547 62.100 0.302 0.000 1.010 203 T CB 1.925 70.934 68.868 0.235 0.000 1.022 203 T HN 0.530 nan 8.240 nan 0.000 0.466 204 L N 2.360 123.867 121.223 0.474 0.000 2.431 204 L HA 0.769 5.111 4.340 0.003 0.000 0.266 204 L C -1.934 175.166 176.870 0.384 0.000 0.978 204 L CA -1.029 54.017 54.840 0.344 0.000 0.822 204 L CB 2.037 44.181 42.059 0.142 0.000 1.310 204 L HN 0.904 nan 8.230 nan 0.000 0.409 205 Y N 4.231 124.583 120.300 0.087 0.000 2.442 205 Y HA 0.752 5.304 4.550 0.003 0.000 0.344 205 Y C -1.928 173.879 175.900 -0.156 0.000 0.976 205 Y CA -0.992 57.138 58.100 0.050 0.000 1.040 205 Y CB 1.713 40.208 38.460 0.057 0.000 1.228 205 Y HN 0.509 nan 8.280 nan 0.000 0.451 206 F N 5.170 124.739 119.950 -0.636 0.000 2.518 206 F HA 0.317 4.846 4.527 0.003 0.000 0.323 206 F C 0.763 176.120 175.800 -0.739 0.000 1.129 206 F CA -0.764 56.998 58.000 -0.396 0.000 0.920 206 F CB 1.912 40.852 39.000 -0.100 0.000 1.160 206 F HN 0.633 nan 8.300 nan 0.000 0.440 207 E N 1.552 121.603 120.200 -0.249 0.000 2.472 207 E HA -0.045 4.306 4.350 0.003 0.000 0.196 207 E C 0.670 177.262 176.600 -0.015 0.000 1.033 207 E CA 0.812 57.142 56.400 -0.115 0.000 0.886 207 E CB -0.302 29.482 29.700 0.140 0.000 0.944 207 E HN 0.769 nan 8.360 nan 0.000 0.492 208 H N 0.947 120.054 119.070 0.062 0.000 2.389 208 H HA -0.007 4.551 4.556 0.003 0.000 0.299 208 H C 2.169 177.491 175.328 -0.010 0.000 1.081 208 H CA 1.585 57.665 56.048 0.053 0.000 1.345 208 H CB -0.029 29.753 29.762 0.034 0.000 1.393 208 H HN -0.016 nan 8.280 nan 0.000 0.520 209 V N 0.596 120.525 119.914 0.026 0.000 2.358 209 V HA -0.232 3.890 4.120 0.003 0.000 0.246 209 V C 2.076 178.157 176.094 -0.021 0.000 1.047 209 V CA 2.119 64.314 62.300 -0.174 0.000 1.035 209 V CB -0.413 31.218 31.823 -0.321 0.000 0.658 209 V HN 0.440 nan 8.190 nan 0.000 0.452 210 D N 0.037 120.484 120.400 0.079 0.000 2.104 210 D HA -0.210 4.432 4.640 0.003 0.000 0.194 210 D C 2.151 178.626 176.300 0.292 0.000 0.994 210 D CA 1.690 55.809 54.000 0.200 0.000 0.830 210 D CB -0.043 40.909 40.800 0.253 0.000 0.959 210 D HN 0.544 nan 8.370 nan 0.000 0.452 211 E N -0.193 120.160 120.200 0.254 0.000 2.051 211 E HA -0.171 4.180 4.350 0.003 0.000 0.192 211 E C 2.172 178.910 176.600 0.230 0.000 0.991 211 E CA 0.955 57.508 56.400 0.256 0.000 0.799 211 E CB -0.197 29.600 29.700 0.161 0.000 0.748 211 E HN 0.382 nan 8.360 nan 0.000 0.449 212 A N 1.211 124.154 122.820 0.206 0.000 1.933 212 A HA -0.091 4.231 4.320 0.003 0.000 0.218 212 A C 2.406 180.176 177.584 0.310 0.000 1.175 212 A CA 1.655 53.840 52.037 0.248 0.000 0.628 212 A CB -1.079 18.038 19.000 0.196 0.000 0.814 212 A HN 0.359 nan 8.150 nan 0.000 0.444 213 G N -1.110 107.910 108.800 0.367 0.000 2.446 213 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 213 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 213 G C 1.526 176.477 174.900 0.086 0.000 1.168 213 G CA 1.115 46.398 45.100 0.306 0.000 0.771 213 G HN 0.657 nan 8.290 nan 0.000 0.551 214 H N 0.896 120.061 119.070 0.158 0.000 2.352 214 H HA -0.064 4.494 4.556 0.003 0.000 0.299 214 H C 2.242 177.559 175.328 -0.018 0.000 1.097 214 H CA 1.626 57.716 56.048 0.070 0.000 1.311 214 H CB -0.085 29.718 29.762 0.068 0.000 1.377 214 H HN 0.261 nan 8.280 nan 0.000 0.504 215 D N -0.582 119.848 120.400 0.050 0.000 2.224 215 D HA -0.072 4.570 4.640 0.003 0.000 0.205 215 D C 1.391 177.378 176.300 -0.522 0.000 0.965 215 D CA 1.133 54.970 54.000 -0.271 0.000 0.852 215 D CB 0.114 40.684 40.800 -0.384 0.000 0.947 215 D HN 0.547 nan 8.370 nan 0.000 0.494 216 H N -1.913 117.211 119.070 0.089 0.000 3.787 216 H HA 0.386 4.944 4.556 0.003 0.000 0.262 216 H C 0.980 176.320 175.328 0.020 0.000 1.181 216 H CA 0.621 56.702 56.048 0.055 0.000 1.159 216 H CB 1.258 31.063 29.762 0.071 0.000 1.563 216 H HN 0.097 nan 8.280 nan 0.000 0.699 217 G N 2.224 111.077 108.800 0.090 0.000 2.690 217 G HA2 -0.173 3.788 3.960 0.003 0.000 0.686 217 G HA3 -0.173 3.788 3.960 0.003 0.000 0.686 217 G C -2.040 172.778 174.900 -0.135 0.000 1.277 217 G CA -0.297 44.785 45.100 -0.030 0.000 0.799 217 G HN -0.015 nan 8.290 nan 0.000 0.613 218 P HA 0.053 nan 4.420 nan 0.000 0.229 218 P C 0.859 177.877 177.300 -0.469 0.000 1.160 218 P CA 1.136 63.746 63.100 -0.815 0.000 0.777 218 P CB 0.299 31.611 31.700 -0.647 0.000 0.814 219 E N 0.122 120.200 120.200 -0.202 0.000 2.474 219 E HA 0.062 4.413 4.350 0.003 0.000 0.195 219 E C 0.874 177.462 176.600 -0.019 0.000 1.039 219 E CA 0.120 56.466 56.400 -0.090 0.000 0.881 219 E CB -0.093 29.563 29.700 -0.073 0.000 0.970 219 E HN 0.318 nan 8.360 nan 0.000 0.486 220 S N 0.955 116.663 115.700 0.013 0.000 2.603 220 S HA 0.187 4.659 4.470 0.003 0.000 0.268 220 S C 1.196 175.837 174.600 0.069 0.000 1.317 220 S CA -0.616 57.613 58.200 0.048 0.000 1.012 220 S CB 1.715 64.971 63.200 0.094 0.000 0.926 220 S HN 0.129 nan 8.310 nan 0.000 0.539 221 R N 1.310 121.822 120.500 0.020 0.000 2.148 221 R HA -0.057 4.285 4.340 0.003 0.000 0.227 221 R C 1.733 178.048 176.300 0.025 0.000 1.103 221 R CA 1.449 57.558 56.100 0.016 0.000 0.983 221 R CB -0.914 29.377 30.300 -0.015 0.000 0.874 221 R HN 0.677 nan 8.270 nan 0.000 0.451 222 Q N -0.258 119.549 119.800 0.012 0.000 2.079 222 Q HA -0.106 4.236 4.340 0.003 0.000 0.200 222 Q C 1.709 177.784 176.000 0.125 0.000 0.974 222 Q CA 1.758 57.585 55.803 0.040 0.000 0.840 222 Q CB -0.463 28.279 28.738 0.006 0.000 0.898 222 Q HN 0.529 nan 8.270 nan 0.000 0.430 223 Y N 0.569 120.899 120.300 0.050 0.000 2.145 223 Y HA -0.236 4.316 4.550 0.003 0.000 0.286 223 Y C 2.161 178.072 175.900 0.018 0.000 1.145 223 Y CA 1.464 59.593 58.100 0.048 0.000 1.148 223 Y CB -0.378 38.108 38.460 0.044 0.000 0.981 223 Y HN 0.114 nan 8.280 nan 0.000 0.507 224 A N 0.112 123.041 122.820 0.182 0.000 1.908 224 A HA -0.212 4.110 4.320 0.003 0.000 0.218 224 A C 1.894 179.466 177.584 -0.021 0.000 1.181 224 A CA 2.072 54.154 52.037 0.075 0.000 0.627 224 A CB -0.864 18.185 19.000 0.081 0.000 0.818 224 A HN 0.542 nan 8.150 nan 0.000 0.445 225 D N 0.029 120.421 120.400 -0.013 0.000 2.117 225 D HA -0.048 4.594 4.640 0.003 0.000 0.197 225 D C 2.238 178.494 176.300 -0.073 0.000 0.987 225 D CA 1.517 55.494 54.000 -0.037 0.000 0.829 225 D CB -0.447 40.342 40.800 -0.018 0.000 0.961 225 D HN 0.426 nan 8.370 nan 0.000 0.460 226 A N 0.555 123.323 122.820 -0.085 0.000 1.902 226 A HA -0.139 4.182 4.320 0.003 0.000 0.217 226 A C 2.537 179.996 177.584 -0.209 0.000 1.181 226 A CA 1.267 53.230 52.037 -0.123 0.000 0.623 226 A CB -0.786 18.150 19.000 -0.106 0.000 0.818 226 A HN 0.139 nan 8.150 nan 0.000 0.443 227 V N 0.103 119.861 119.914 -0.259 0.000 2.255 227 V HA -0.306 3.816 4.120 0.003 0.000 0.247 227 V C 2.660 178.640 176.094 -0.191 0.000 1.051 227 V CA 2.352 64.501 62.300 -0.251 0.000 1.018 227 V CB -0.841 30.855 31.823 -0.213 0.000 0.641 227 V HN 0.526 nan 8.190 nan 0.000 0.445 228 R N -0.164 120.252 120.500 -0.140 0.000 2.091 228 R HA -0.177 4.165 4.340 0.003 0.000 0.238 228 R C 2.427 178.636 176.300 -0.150 0.000 1.136 228 R CA 1.591 57.620 56.100 -0.119 0.000 0.959 228 R CB -0.629 29.621 30.300 -0.082 0.000 0.856 228 R HN 0.562 nan 8.270 nan 0.000 0.437 229 A N 0.494 123.214 122.820 -0.168 0.000 1.877 229 A HA -0.110 4.212 4.320 0.003 0.000 0.216 229 A C 2.353 179.763 177.584 -0.290 0.000 1.186 229 A CA 1.389 53.308 52.037 -0.195 0.000 0.620 229 A CB -0.485 18.404 19.000 -0.184 0.000 0.822 229 A HN 0.126 nan 8.150 nan 0.000 0.443 230 V N 0.368 120.051 119.914 -0.385 0.000 2.358 230 V HA -0.252 3.870 4.120 0.003 0.000 0.246 230 V C 2.286 178.073 176.094 -0.512 0.000 1.047 230 V CA 2.427 64.343 62.300 -0.641 0.000 1.035 230 V CB -0.850 30.541 31.823 -0.720 0.000 0.658 230 V HN 0.748 nan 8.190 nan 0.000 0.452 231 D N 0.295 120.501 120.400 -0.324 0.000 2.123 231 D HA -0.189 4.452 4.640 0.003 0.000 0.196 231 D C 2.103 178.298 176.300 -0.175 0.000 0.992 231 D CA 1.596 55.466 54.000 -0.216 0.000 0.833 231 D CB -0.131 40.581 40.800 -0.147 0.000 0.954 231 D HN 0.388 nan 8.370 nan 0.000 0.455 232 A N 0.305 123.024 122.820 -0.168 0.000 1.898 232 A HA 0.057 4.379 4.320 0.003 0.000 0.216 232 A C 2.353 179.865 177.584 -0.122 0.000 1.181 232 A CA 1.961 53.923 52.037 -0.125 0.000 0.620 232 A CB -1.024 17.908 19.000 -0.113 0.000 0.819 232 A HN 0.339 nan 8.150 nan 0.000 0.442 233 A N -0.024 122.698 122.820 -0.163 0.000 1.902 233 A HA -0.077 4.245 4.320 0.003 0.000 0.217 233 A C 2.097 179.643 177.584 -0.063 0.000 1.181 233 A CA 1.519 53.489 52.037 -0.111 0.000 0.623 233 A CB -0.592 18.339 19.000 -0.115 0.000 0.818 233 A HN 0.497 nan 8.150 nan 0.000 0.443 234 I N -0.313 120.191 120.570 -0.111 0.000 2.315 234 I HA -0.180 3.992 4.170 0.003 0.000 0.248 234 I C 2.679 178.777 176.117 -0.032 0.000 1.117 234 I CA 0.959 62.236 61.300 -0.040 0.000 1.404 234 I CB -0.597 37.359 38.000 -0.072 0.000 1.071 234 I HN 0.397 nan 8.210 nan 0.000 0.419 235 G N 0.855 109.622 108.800 -0.055 0.000 2.440 235 G HA2 -0.246 3.716 3.960 0.003 0.000 0.218 235 G HA3 -0.246 3.716 3.960 0.003 0.000 0.218 235 G C 1.823 176.700 174.900 -0.038 0.000 1.154 235 G CA 0.541 45.615 45.100 -0.043 0.000 0.767 235 G HN 0.301 nan 8.290 nan 0.000 0.552 236 R N -0.653 119.821 120.500 -0.044 0.000 2.092 236 R HA 0.027 4.369 4.340 0.003 0.000 0.231 236 R C 2.477 178.758 176.300 -0.032 0.000 1.119 236 R CA 0.993 57.069 56.100 -0.041 0.000 0.970 236 R CB -0.491 29.780 30.300 -0.048 0.000 0.864 236 R HN 0.381 nan 8.270 nan 0.000 0.440 237 L N 1.273 122.483 121.223 -0.021 0.000 2.017 237 L HA -0.154 4.188 4.340 0.003 0.000 0.208 237 L C 1.952 178.818 176.870 -0.006 0.000 1.073 237 L CA 1.700 56.532 54.840 -0.013 0.000 0.745 237 L CB -0.423 41.645 42.059 0.014 0.000 0.894 237 L HN 0.116 nan 8.230 nan 0.000 0.432 238 L N -0.667 120.555 121.223 -0.001 0.000 2.046 238 L HA -0.169 4.173 4.340 0.003 0.000 0.208 238 L C 2.683 179.551 176.870 -0.004 0.000 1.077 238 L CA 1.140 55.982 54.840 0.003 0.000 0.747 238 L CB -1.030 41.036 42.059 0.011 0.000 0.896 238 L HN 0.394 nan 8.230 nan 0.000 0.432 239 A N 0.460 123.272 122.820 -0.014 0.000 1.902 239 A HA -0.113 4.209 4.320 0.003 0.000 0.217 239 A C 2.423 179.997 177.584 -0.018 0.000 1.181 239 A CA 1.714 53.740 52.037 -0.018 0.000 0.623 239 A CB -1.252 17.732 19.000 -0.027 0.000 0.818 239 A HN 0.431 nan 8.150 nan 0.000 0.443 240 G N -0.666 108.122 108.800 -0.021 0.000 2.418 240 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 240 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 240 G C 1.637 176.529 174.900 -0.015 0.000 1.158 240 G CA 1.215 46.301 45.100 -0.023 0.000 0.771 240 G HN 0.466 nan 8.290 nan 0.000 0.545 241 M N -0.239 119.356 119.600 -0.009 0.000 2.159 241 M HA -0.088 4.393 4.480 0.003 0.000 0.263 241 M C 2.602 178.902 176.300 -0.001 0.000 1.063 241 M CA 1.657 56.957 55.300 -0.000 0.000 1.110 241 M CB -0.172 32.432 32.600 0.007 0.000 1.374 241 M HN 0.264 nan 8.290 nan 0.000 0.411 242 Q N 0.818 120.616 119.800 -0.003 0.000 2.084 242 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 242 Q C 1.839 177.836 176.000 -0.004 0.000 0.978 242 Q CA 1.838 57.639 55.803 -0.003 0.000 0.844 242 Q CB -0.128 28.608 28.738 -0.004 0.000 0.898 242 Q HN 0.372 nan 8.270 nan 0.000 0.426 243 R N -0.065 120.431 120.500 -0.007 0.000 2.115 243 R HA -0.091 4.251 4.340 0.003 0.000 0.230 243 R C 1.120 177.418 176.300 -0.005 0.000 1.111 243 R CA 1.298 57.393 56.100 -0.008 0.000 0.976 243 R CB -0.052 30.241 30.300 -0.012 0.000 0.870 243 R HN 0.347 nan 8.270 nan 0.000 0.445 244 D N -0.791 119.608 120.400 -0.003 0.000 2.347 244 D HA 0.038 4.680 4.640 0.003 0.000 0.213 244 D C 1.059 177.364 176.300 0.008 0.000 0.985 244 D CA 0.908 54.910 54.000 0.002 0.000 0.879 244 D CB 0.210 41.012 40.800 0.004 0.000 0.919 244 D HN 0.393 nan 8.370 nan 0.000 0.526 245 G N 0.809 109.612 108.800 0.006 0.000 2.179 245 G HA2 -0.332 3.630 3.960 0.003 0.000 0.257 245 G HA3 -0.332 3.630 3.960 0.003 0.000 0.257 245 G C 1.159 176.066 174.900 0.012 0.000 1.010 245 G CA 1.196 46.300 45.100 0.008 0.000 0.736 245 G HN 0.436 nan 8.290 nan 0.000 0.513 246 T N -2.943 111.619 114.554 0.013 0.000 3.037 246 T HA 0.214 4.566 4.350 0.003 0.000 0.251 246 T C 2.012 176.715 174.700 0.006 0.000 1.079 246 T CA 1.063 63.174 62.100 0.019 0.000 1.067 246 T CB 0.208 69.095 68.868 0.031 0.000 0.948 246 T HN 0.356 nan 8.240 nan 0.000 0.496 247 R N 2.576 123.075 120.500 -0.001 0.000 2.083 247 R HA 0.176 4.518 4.340 0.003 0.000 0.237 247 R C 2.495 178.774 176.300 -0.036 0.000 1.137 247 R CA 1.893 57.986 56.100 -0.011 0.000 0.951 247 R CB -1.240 29.056 30.300 -0.007 0.000 0.851 247 R HN 0.429 nan 8.270 nan 0.000 0.434 248 A N 0.515 123.312 122.820 -0.039 0.000 2.070 248 A HA -0.134 4.188 4.320 0.003 0.000 0.220 248 A C 1.568 179.068 177.584 -0.140 0.000 1.159 248 A CA 1.658 53.655 52.037 -0.068 0.000 0.656 248 A CB -0.360 18.616 19.000 -0.040 0.000 0.800 248 A HN 0.495 nan 8.150 nan 0.000 0.453 249 R N -1.215 119.214 120.500 -0.117 0.000 2.546 249 R HA 0.270 4.612 4.340 0.003 0.000 0.320 249 R C -0.692 175.529 176.300 -0.131 0.000 1.021 249 R CA 0.213 56.197 56.100 -0.193 0.000 1.088 249 R CB -1.227 29.093 30.300 0.034 0.000 1.278 249 R HN 0.039 nan 8.270 nan 0.000 0.557 250 T N 1.030 115.528 114.554 -0.094 0.000 2.786 250 T HA 0.388 4.740 4.350 0.003 0.000 0.283 250 T C -0.788 173.888 174.700 -0.040 0.000 0.992 250 T CA -0.771 61.315 62.100 -0.023 0.000 0.954 250 T CB 1.108 69.985 68.868 0.014 0.000 0.934 250 T HN 0.131 nan 8.240 nan 0.000 0.440 251 N N 2.834 121.527 118.700 -0.011 0.000 2.529 251 N HA 0.422 5.164 4.740 0.003 0.000 0.278 251 N C -0.554 174.960 175.510 0.007 0.000 1.146 251 N CA -0.141 52.905 53.050 -0.008 0.000 0.980 251 N CB 1.151 39.648 38.487 0.016 0.000 1.124 251 N HN 0.540 nan 8.380 nan 0.000 0.458 252 I N 2.391 122.957 120.570 -0.007 0.000 2.498 252 I HA 0.428 4.600 4.170 0.003 0.000 0.290 252 I C -0.289 175.808 176.117 -0.033 0.000 1.032 252 I CA -0.564 60.736 61.300 -0.000 0.000 1.073 252 I CB 1.748 39.747 38.000 -0.002 0.000 1.251 252 I HN 0.206 nan 8.210 nan 0.000 0.426 253 I N 6.341 126.903 120.570 -0.013 0.000 2.436 253 I HA 0.440 4.612 4.170 0.003 0.000 0.289 253 I C -0.775 175.334 176.117 -0.014 0.000 1.010 253 I CA -0.871 60.384 61.300 -0.075 0.000 1.098 253 I CB 2.237 40.241 38.000 0.007 0.000 1.266 253 I HN 0.174 nan 8.210 nan 0.000 0.434 254 V N 7.069 126.927 119.914 -0.093 0.000 2.448 254 V HA 0.593 4.715 4.120 0.003 0.000 0.295 254 V C -0.104 176.001 176.094 0.019 0.000 1.025 254 V CA -0.581 61.727 62.300 0.012 0.000 0.859 254 V CB 1.880 33.700 31.823 -0.004 0.000 0.988 254 V HN 0.544 nan 8.190 nan 0.000 0.431 255 V N 1.852 121.852 119.914 0.143 0.000 3.160 255 V HA 1.003 5.125 4.120 0.003 0.000 0.310 255 V C -0.265 175.897 176.094 0.114 0.000 1.181 255 V CA -0.652 61.755 62.300 0.179 0.000 1.047 255 V CB 2.085 34.086 31.823 0.297 0.000 1.068 255 V HN 0.891 nan 8.190 nan 0.000 0.441 256 S N -0.463 115.269 115.700 0.053 0.000 2.671 256 S HA 0.574 5.046 4.470 0.003 0.000 0.299 256 S C 0.117 174.622 174.600 -0.157 0.000 1.116 256 S CA 0.075 58.230 58.200 -0.074 0.000 0.912 256 S CB 1.876 65.017 63.200 -0.097 0.000 1.130 256 S HN 1.017 nan 8.310 nan 0.000 0.501 257 D N -0.499 119.679 120.400 -0.370 0.000 2.305 257 D HA 0.118 4.760 4.640 0.003 0.000 0.206 257 D C 0.495 176.677 176.300 -0.196 0.000 0.974 257 D CA 1.178 54.963 54.000 -0.358 0.000 0.871 257 D CB -0.538 39.937 40.800 -0.541 0.000 0.947 257 D HN 0.891 nan 8.370 nan 0.000 0.516 258 H N -3.955 115.051 119.070 -0.107 0.000 2.904 258 H HA 0.585 5.142 4.556 0.003 0.000 0.290 258 H C 0.171 175.454 175.328 -0.075 0.000 1.437 258 H CA -0.883 55.109 56.048 -0.092 0.000 1.147 258 H CB 0.764 30.438 29.762 -0.146 0.000 1.824 258 H HN -0.013 nan 8.280 nan 0.000 0.505 259 G N -0.536 108.372 108.800 0.180 0.000 2.714 259 G HA2 0.525 4.486 3.960 0.003 0.000 0.197 259 G HA3 0.525 4.486 3.960 0.003 0.000 0.197 259 G C -0.814 174.225 174.900 0.232 0.000 1.449 259 G CA -0.361 44.830 45.100 0.151 0.000 1.065 259 G HN 0.769 nan 8.290 nan 0.000 0.575 260 M N -0.999 118.674 119.600 0.122 0.000 2.333 260 M HA 0.642 5.124 4.480 0.003 0.000 0.286 260 M C -1.053 175.254 176.300 0.012 0.000 1.113 260 M CA -0.393 54.954 55.300 0.078 0.000 0.959 260 M CB 1.913 34.514 32.600 0.003 0.000 1.776 260 M HN 0.910 nan 8.290 nan 0.000 0.492 261 A N 2.836 125.696 122.820 0.066 0.000 2.337 261 A HA 0.750 5.071 4.320 0.003 0.000 0.331 261 A C -0.877 176.683 177.584 -0.040 0.000 1.137 261 A CA -0.661 51.382 52.037 0.010 0.000 0.807 261 A CB 1.050 20.075 19.000 0.041 0.000 1.250 261 A HN 0.836 nan 8.150 nan 0.000 0.468 262 E N 0.828 120.962 120.200 -0.111 0.000 2.344 262 E HA 0.405 4.757 4.350 0.003 0.000 0.270 262 E C -1.253 175.228 176.600 -0.199 0.000 1.021 262 E CA -0.155 56.158 56.400 -0.144 0.000 0.887 262 E CB 0.668 30.271 29.700 -0.161 0.000 0.997 262 E HN 0.314 nan 8.360 nan 0.000 0.429 263 V N 4.742 124.543 119.914 -0.190 0.000 2.284 263 V HA 0.392 4.513 4.120 0.003 0.000 0.274 263 V C 0.256 176.159 176.094 -0.318 0.000 1.023 263 V CA -0.547 61.587 62.300 -0.277 0.000 0.808 263 V CB 0.650 32.410 31.823 -0.105 0.000 1.035 263 V HN 0.819 nan 8.190 nan 0.000 0.445 264 A N 7.366 129.842 122.820 -0.574 0.000 2.313 264 A HA 0.732 5.054 4.320 0.003 0.000 0.261 264 A C -2.372 175.128 177.584 -0.140 0.000 1.090 264 A CA -1.331 50.493 52.037 -0.356 0.000 0.807 264 A CB -0.053 18.706 19.000 -0.401 0.000 1.055 264 A HN 0.599 nan 8.150 nan 0.000 0.492 265 P HA 0.226 nan 4.420 nan 0.000 0.265 265 P C 0.924 178.240 177.300 0.027 0.000 1.187 265 P CA 1.940 65.036 63.100 -0.007 0.000 0.766 265 P CB 0.452 32.149 31.700 -0.006 0.000 0.820 266 G N 1.679 110.456 108.800 -0.039 0.000 2.179 266 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 266 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 266 G C 0.393 175.066 174.900 -0.378 0.000 0.977 266 G CA 0.013 45.038 45.100 -0.125 0.000 0.641 266 G HN 0.643 nan 8.290 nan 0.000 0.533 267 H N 0.606 119.356 119.070 -0.533 0.000 2.605 267 H HA 0.647 5.205 4.556 0.003 0.000 0.308 267 H C 0.947 176.031 175.328 -0.407 0.000 1.080 267 H CA 0.818 56.230 56.048 -1.060 0.000 1.119 267 H CB 0.405 29.505 29.762 -1.104 0.000 1.479 267 H HN 0.722 nan 8.280 nan 0.000 0.537 268 A N 1.295 124.095 122.820 -0.034 0.000 2.343 268 A HA 0.604 4.925 4.320 0.003 0.000 0.308 268 A C -0.082 177.605 177.584 0.171 0.000 1.092 268 A CA -0.791 51.309 52.037 0.105 0.000 0.751 268 A CB 0.617 19.641 19.000 0.039 0.000 1.203 268 A HN 0.434 nan 8.150 nan 0.000 0.452 269 I N -0.325 120.365 120.570 0.200 0.000 3.133 269 I HA 0.799 4.971 4.170 0.003 0.000 0.311 269 I C 0.117 176.267 176.117 0.056 0.000 1.072 269 I CA -0.792 60.594 61.300 0.143 0.000 1.015 269 I CB 2.044 40.142 38.000 0.164 0.000 1.233 269 I HN 0.448 nan 8.210 nan 0.000 0.473 270 S N 1.200 116.921 115.700 0.034 0.000 2.537 270 S HA 0.256 4.728 4.470 0.003 0.000 0.275 270 S C 1.136 175.722 174.600 -0.023 0.000 1.272 270 S CA -0.366 57.838 58.200 0.007 0.000 1.050 270 S CB 1.398 64.614 63.200 0.027 0.000 0.961 270 S HN 0.763 nan 8.310 nan 0.000 0.496 271 V N 3.012 122.893 119.914 -0.056 0.000 2.568 271 V HA -0.122 4.000 4.120 0.003 0.000 0.253 271 V C 1.706 177.862 176.094 0.103 0.000 1.072 271 V CA 2.029 64.312 62.300 -0.027 0.000 1.084 271 V CB -1.089 30.640 31.823 -0.157 0.000 0.676 271 V HN 0.922 nan 8.190 nan 0.000 0.469 272 E N 0.227 120.472 120.200 0.075 0.000 2.418 272 E HA -0.122 4.230 4.350 0.003 0.000 0.197 272 E C 1.638 178.244 176.600 0.011 0.000 1.026 272 E CA 0.888 57.330 56.400 0.069 0.000 0.862 272 E CB -0.198 29.542 29.700 0.067 0.000 0.799 272 E HN 0.660 nan 8.360 nan 0.000 0.518 273 D N 0.730 121.128 120.400 -0.004 0.000 2.219 273 D HA -0.092 4.550 4.640 0.003 0.000 0.205 273 D C 1.831 178.088 176.300 -0.072 0.000 0.970 273 D CA 0.793 54.781 54.000 -0.020 0.000 0.851 273 D CB 0.087 40.890 40.800 0.004 0.000 0.943 273 D HN 0.268 nan 8.370 nan 0.000 0.488 274 I N 0.250 120.735 120.570 -0.141 0.000 2.339 274 I HA -0.004 4.168 4.170 0.003 0.000 0.245 274 I C 0.905 176.811 176.117 -0.353 0.000 1.096 274 I CA 0.439 61.567 61.300 -0.287 0.000 1.408 274 I CB 0.131 37.912 38.000 -0.364 0.000 1.092 274 I HN -0.131 nan 8.210 nan 0.000 0.423 275 A N 1.228 123.833 122.820 -0.358 0.000 2.459 275 A HA 0.599 4.921 4.320 0.003 0.000 0.296 275 A C -2.677 174.835 177.584 -0.120 0.000 1.039 275 A CA -1.269 50.550 52.037 -0.363 0.000 0.698 275 A CB 0.742 19.283 19.000 -0.765 0.000 1.261 275 A HN -0.150 nan 8.150 nan 0.000 0.405 276 P HA 0.203 nan 4.420 nan 0.000 0.272 276 P C -2.068 175.243 177.300 0.018 0.000 1.223 276 P CA -1.116 61.976 63.100 -0.013 0.000 0.784 276 P CB 0.513 32.201 31.700 -0.020 0.000 0.923 277 P HA -0.141 nan 4.420 nan 0.000 0.222 277 P C 1.098 178.421 177.300 0.038 0.000 1.147 277 P CA 1.567 64.702 63.100 0.058 0.000 0.790 277 P CB 0.044 31.773 31.700 0.048 0.000 0.780 278 Q N -0.761 119.050 119.800 0.019 0.000 2.297 278 Q HA 0.022 4.364 4.340 0.003 0.000 0.204 278 Q C 2.125 178.132 176.000 0.010 0.000 0.962 278 Q CA 1.028 56.839 55.803 0.012 0.000 0.879 278 Q CB -0.441 28.300 28.738 0.005 0.000 0.947 278 Q HN 0.318 nan 8.270 nan 0.000 0.462 279 I N -1.097 119.475 120.570 0.004 0.000 3.339 279 I HA 0.213 4.385 4.170 0.003 0.000 0.285 279 I C 0.355 176.478 176.117 0.011 0.000 1.201 279 I CA 0.005 61.301 61.300 -0.006 0.000 1.434 279 I CB 0.653 38.631 38.000 -0.036 0.000 1.152 279 I HN 0.037 nan 8.210 nan 0.000 0.443 280 A N -0.224 122.618 122.820 0.038 0.000 2.589 280 A HA 0.637 4.958 4.320 0.003 0.000 0.296 280 A C -0.671 177.044 177.584 0.220 0.000 1.062 280 A CA -0.391 51.717 52.037 0.118 0.000 0.686 280 A CB 0.921 19.977 19.000 0.094 0.000 1.282 280 A HN -0.046 nan 8.150 nan 0.000 0.404 281 T N 2.007 116.695 114.554 0.223 0.000 2.767 281 T HA 0.567 4.919 4.350 0.003 0.000 0.288 281 T C 0.395 175.198 174.700 0.172 0.000 0.963 281 T CA 0.414 62.619 62.100 0.176 0.000 1.019 281 T CB 1.212 70.132 68.868 0.086 0.000 0.923 281 T HN 1.331 nan 8.240 nan 0.000 0.468 282 A N 4.283 127.149 122.820 0.078 0.000 2.395 282 A HA 0.356 4.678 4.320 0.003 0.000 0.286 282 A C 1.273 178.817 177.584 -0.067 0.000 1.193 282 A CA -0.485 51.372 52.037 -0.300 0.000 0.852 282 A CB -0.334 18.504 19.000 -0.271 0.000 1.118 282 A HN 0.792 nan 8.150 nan 0.000 0.524 283 I N 1.931 122.401 120.570 -0.166 0.000 2.406 283 I HA -0.020 4.151 4.170 0.003 0.000 0.249 283 I C 1.481 177.556 176.117 -0.070 0.000 1.122 283 I CA 1.761 63.014 61.300 -0.080 0.000 1.431 283 I CB -1.437 36.511 38.000 -0.087 0.000 1.087 283 I HN 0.711 nan 8.210 nan 0.000 0.424 284 T N -0.783 113.639 114.554 -0.220 0.000 2.906 284 T HA 0.564 4.916 4.350 0.003 0.000 0.295 284 T C -0.621 173.784 174.700 -0.492 0.000 1.061 284 T CA -0.874 61.046 62.100 -0.299 0.000 1.000 284 T CB 3.103 71.581 68.868 -0.651 0.000 1.103 284 T HN 0.133 nan 8.240 nan 0.000 0.486 285 D N -0.557 119.481 120.400 -0.602 0.000 2.650 285 D HA 0.803 5.445 4.640 0.003 0.000 0.255 285 D C 1.063 177.159 176.300 -0.341 0.000 1.135 285 D CA 0.154 53.732 54.000 -0.703 0.000 1.099 285 D CB 0.891 40.929 40.800 -1.270 0.000 1.273 285 D HN 1.268 nan 8.370 nan 0.000 0.628 286 G N 0.023 108.653 108.800 -0.284 0.000 3.299 286 G HA2 -0.257 3.705 3.960 0.003 0.000 0.251 286 G HA3 -0.257 3.705 3.960 0.003 0.000 0.251 286 G C 0.504 175.313 174.900 -0.152 0.000 1.741 286 G CA 0.684 45.669 45.100 -0.190 0.000 1.151 286 G HN 0.593 nan 8.290 nan 0.000 0.561 287 Q N -0.835 118.852 119.800 -0.188 0.000 2.313 287 Q HA 0.513 4.855 4.340 0.003 0.000 0.263 287 Q C 0.518 176.465 176.000 -0.089 0.000 0.820 287 Q CA 0.759 56.461 55.803 -0.170 0.000 0.974 287 Q CB 1.647 30.085 28.738 -0.500 0.000 1.156 287 Q HN 0.627 nan 8.270 nan 0.000 0.517 288 V N 2.841 122.700 119.914 -0.092 0.000 2.293 288 V HA 0.332 4.454 4.120 0.003 0.000 0.275 288 V C -0.900 175.234 176.094 0.067 0.000 1.021 288 V CA -0.519 61.791 62.300 0.016 0.000 0.815 288 V CB 1.065 32.837 31.823 -0.085 0.000 1.025 288 V HN 0.192 nan 8.190 nan 0.000 0.448 289 I N 4.490 125.070 120.570 0.016 0.000 2.328 289 I HA 0.470 4.642 4.170 0.003 0.000 0.287 289 I C 0.878 176.915 176.117 -0.133 0.000 1.012 289 I CA -0.126 61.077 61.300 -0.161 0.000 1.195 289 I CB 1.150 39.034 38.000 -0.193 0.000 1.350 289 I HN 0.589 nan 8.210 nan 0.000 0.464 290 G N 6.065 114.724 108.800 -0.234 0.000 2.332 290 G HA2 0.596 4.558 3.960 0.003 0.000 0.310 290 G HA3 0.596 4.558 3.960 0.003 0.000 0.310 290 G C -1.187 173.532 174.900 -0.303 0.000 1.123 290 G CA -0.191 44.840 45.100 -0.115 0.000 0.873 290 G HN 0.306 nan 8.290 nan 0.000 0.460 291 F N 0.361 120.342 119.950 0.052 0.000 2.495 291 F HA 0.462 4.991 4.527 0.003 0.000 0.327 291 F C 0.176 176.004 175.800 0.048 0.000 1.103 291 F CA -0.895 57.129 58.000 0.038 0.000 0.949 291 F CB 2.897 41.913 39.000 0.027 0.000 1.142 291 F HN 0.332 nan 8.300 nan 0.000 0.457 292 E N 4.974 125.310 120.200 0.227 0.000 2.141 292 E HA 0.429 4.781 4.350 0.003 0.000 0.259 292 E C -2.698 173.987 176.600 0.141 0.000 0.883 292 E CA -2.882 53.608 56.400 0.151 0.000 0.744 292 E CB 1.200 30.960 29.700 0.099 0.000 1.150 292 E HN 0.077 nan 8.360 nan 0.000 0.420 293 P HA -0.035 nan 4.420 nan 0.000 0.267 293 P C -0.511 176.825 177.300 0.061 0.000 1.200 293 P CA -0.313 62.832 63.100 0.076 0.000 0.772 293 P CB 0.474 32.205 31.700 0.051 0.000 0.855 294 L N 5.393 126.645 121.223 0.048 0.000 2.476 294 L HA 0.201 4.543 4.340 0.003 0.000 0.264 294 L C -1.846 175.042 176.870 0.030 0.000 1.224 294 L CA -1.112 53.751 54.840 0.038 0.000 0.821 294 L CB -1.128 40.949 42.059 0.030 0.000 1.101 294 L HN 0.337 nan 8.230 nan 0.000 0.488 295 P HA 0.124 nan 4.420 nan 0.000 0.261 295 P C 0.603 177.914 177.300 0.017 0.000 1.183 295 P CA 1.053 64.166 63.100 0.021 0.000 0.761 295 P CB 0.409 32.120 31.700 0.018 0.000 0.785 296 G N 2.787 111.597 108.800 0.017 0.000 2.184 296 G HA2 -0.273 3.689 3.960 0.003 0.000 0.264 296 G HA3 -0.273 3.689 3.960 0.003 0.000 0.264 296 G C 0.761 175.667 174.900 0.011 0.000 0.975 296 G CA -0.148 44.960 45.100 0.013 0.000 0.642 296 G HN 0.552 nan 8.290 nan 0.000 0.536 297 Q N -0.676 119.133 119.800 0.014 0.000 2.219 297 Q HA 0.204 4.546 4.340 0.003 0.000 0.209 297 Q C 2.026 178.031 176.000 0.009 0.000 0.854 297 Q CA 0.680 56.488 55.803 0.009 0.000 0.960 297 Q CB 0.645 29.388 28.738 0.009 0.000 1.116 297 Q HN 0.629 nan 8.270 nan 0.000 0.500 298 Q N 1.574 121.384 119.800 0.016 0.000 2.061 298 Q HA -0.138 4.203 4.340 0.003 0.000 0.204 298 Q C 1.871 177.878 176.000 0.011 0.000 0.984 298 Q CA 2.180 57.995 55.803 0.020 0.000 0.846 298 Q CB -0.199 28.555 28.738 0.026 0.000 0.902 298 Q HN 0.379 nan 8.270 nan 0.000 0.421 299 A N 0.127 122.951 122.820 0.008 0.000 1.877 299 A HA -0.051 4.271 4.320 0.003 0.000 0.216 299 A C 2.289 179.870 177.584 -0.006 0.000 1.186 299 A CA 1.934 53.973 52.037 0.003 0.000 0.620 299 A CB -1.248 17.753 19.000 0.002 0.000 0.822 299 A HN 0.530 nan 8.150 nan 0.000 0.443 300 A N -0.069 122.746 122.820 -0.009 0.000 1.877 300 A HA 0.144 4.466 4.320 0.003 0.000 0.216 300 A C 2.550 180.113 177.584 -0.034 0.000 1.186 300 A CA 2.276 54.301 52.037 -0.019 0.000 0.620 300 A CB -1.183 17.806 19.000 -0.018 0.000 0.822 300 A HN 1.108 nan 8.150 nan 0.000 0.443 301 A N -0.198 122.599 122.820 -0.037 0.000 1.892 301 A HA -0.242 4.079 4.320 0.003 0.000 0.218 301 A C 1.942 179.488 177.584 -0.062 0.000 1.188 301 A CA 1.891 53.886 52.037 -0.070 0.000 0.631 301 A CB -0.682 18.289 19.000 -0.048 0.000 0.822 301 A HN 0.651 nan 8.150 nan 0.000 0.447 302 E N -0.504 119.682 120.200 -0.023 0.000 2.077 302 E HA -0.109 4.242 4.350 0.003 0.000 0.193 302 E C 2.323 178.916 176.600 -0.010 0.000 0.989 302 E CA 0.903 57.299 56.400 -0.007 0.000 0.800 302 E CB -0.301 29.405 29.700 0.011 0.000 0.746 302 E HN 0.630 nan 8.360 nan 0.000 0.452 303 A N 0.675 123.486 122.820 -0.015 0.000 1.940 303 A HA -0.183 4.139 4.320 0.003 0.000 0.219 303 A C 2.306 179.885 177.584 -0.009 0.000 1.176 303 A CA 1.682 53.711 52.037 -0.013 0.000 0.631 303 A CB -0.310 18.680 19.000 -0.015 0.000 0.814 303 A HN 0.098 nan 8.150 nan 0.000 0.446 304 S N -1.368 114.315 115.700 -0.028 0.000 2.406 304 S HA 0.014 4.485 4.470 0.003 0.000 0.224 304 S C 1.784 176.368 174.600 -0.026 0.000 1.030 304 S CA 1.210 59.388 58.200 -0.036 0.000 0.958 304 S CB 0.007 63.153 63.200 -0.091 0.000 0.811 304 S HN 0.314 nan 8.310 nan 0.000 0.489 305 V N 1.390 121.271 119.914 -0.055 0.000 2.672 305 V HA 0.234 4.355 4.120 0.003 0.000 0.242 305 V C 0.778 176.948 176.094 0.127 0.000 1.059 305 V CA 0.405 62.660 62.300 -0.074 0.000 1.081 305 V CB -0.314 31.393 31.823 -0.192 0.000 0.752 305 V HN 0.308 nan 8.190 nan 0.000 0.472 306 L N 0.829 122.093 121.223 0.068 0.000 2.485 306 L HA 0.466 4.808 4.340 0.003 0.000 0.275 306 L C 0.960 177.810 176.870 -0.033 0.000 1.207 306 L CA 1.323 56.174 54.840 0.018 0.000 0.855 306 L CB -0.288 41.768 42.059 -0.005 0.000 1.114 306 L HN 0.487 nan 8.230 nan 0.000 0.485 307 G N 1.990 110.663 108.800 -0.211 0.000 2.472 307 G HA2 0.020 3.982 3.960 0.003 0.000 0.205 307 G HA3 0.020 3.982 3.960 0.003 0.000 0.205 307 G C -0.773 173.837 174.900 -0.484 0.000 1.270 307 G CA -0.345 44.541 45.100 -0.355 0.000 0.974 307 G HN 0.966 nan 8.290 nan 0.000 0.542 308 A N 0.357 122.844 122.820 -0.554 0.000 2.301 308 A HA 0.791 5.113 4.320 0.003 0.000 0.298 308 A C 0.148 177.185 177.584 -0.911 0.000 1.185 308 A CA -0.003 51.711 52.037 -0.538 0.000 0.830 308 A CB 0.335 19.136 19.000 -0.332 0.000 1.112 308 A HN 0.933 nan 8.150 nan 0.000 0.508 309 H N 0.572 119.293 119.070 -0.582 0.000 2.906 309 H HA 0.220 4.778 4.556 0.003 0.000 0.337 309 H C -0.069 174.821 175.328 -0.729 0.000 1.257 309 H CA -0.688 54.904 56.048 -0.760 0.000 1.192 309 H CB 1.080 30.030 29.762 -1.353 0.000 1.912 309 H HN 0.674 nan 8.280 nan 0.000 0.573 310 D N 0.160 120.217 120.400 -0.573 0.000 2.106 310 D HA -0.142 4.500 4.640 0.003 0.000 0.191 310 D C 0.705 176.412 176.300 -0.988 0.000 0.997 310 D CA 1.752 55.317 54.000 -0.725 0.000 0.834 310 D CB 0.161 40.516 40.800 -0.742 0.000 0.956 310 D HN 0.472 nan 8.370 nan 0.000 0.448 311 H N -1.784 116.909 119.070 -0.629 0.000 2.665 311 H HA 0.196 4.754 4.556 0.003 0.000 0.248 311 H C -0.590 174.204 175.328 -0.890 0.000 1.175 311 H CA -0.281 55.251 56.048 -0.860 0.000 0.952 311 H CB 0.061 28.986 29.762 -1.394 0.000 1.883 311 H HN 0.238 nan 8.280 nan 0.000 0.623 312 Y N -1.973 117.785 120.300 -0.902 0.000 2.713 312 Y HA 0.562 5.114 4.550 0.003 0.000 0.335 312 Y C -1.701 174.067 175.900 -0.220 0.000 1.222 312 Y CA -1.356 56.432 58.100 -0.521 0.000 1.061 312 Y CB 1.122 39.486 38.460 -0.161 0.000 1.314 312 Y HN -0.226 nan 8.280 nan 0.000 0.453 313 D N 0.508 120.967 120.400 0.097 0.000 2.601 313 D HA 0.631 5.273 4.640 0.003 0.000 0.230 313 D C -1.399 174.800 176.300 -0.169 0.000 1.106 313 D CA -0.168 53.729 54.000 -0.172 0.000 0.873 313 D CB 2.693 43.270 40.800 -0.370 0.000 1.515 313 D HN 0.735 nan 8.370 nan 0.000 0.468 314 c N 1.068 119.432 118.600 -0.394 0.000 2.712 314 c HA 0.631 5.203 4.570 0.003 0.000 0.308 314 c C -0.745 173.137 174.090 -0.347 0.000 1.201 314 c CA -0.835 55.424 56.329 -0.118 0.000 1.554 314 c CB 1.857 44.442 42.510 0.125 0.000 2.117 314 c HN 0.549 nan 8.230 nan 0.000 0.480 315 W N 0.622 122.046 121.300 0.206 0.000 3.033 315 W HA 0.466 5.128 4.660 0.003 0.000 0.336 315 W C -0.386 176.218 176.519 0.143 0.000 1.173 315 W CA -0.769 56.667 57.345 0.151 0.000 1.185 315 W CB 1.124 30.671 29.460 0.145 0.000 1.425 315 W HN 0.562 nan 8.180 nan 0.000 0.536 316 R N 1.768 122.466 120.500 0.330 0.000 2.585 316 R HA -0.053 4.289 4.340 0.003 0.000 0.275 316 R C 1.619 178.063 176.300 0.239 0.000 1.018 316 R CA 0.301 56.540 56.100 0.231 0.000 1.072 316 R CB 0.853 31.248 30.300 0.158 0.000 0.953 316 R HN 0.519 nan 8.270 nan 0.000 0.419 317 K N 2.042 122.555 120.400 0.188 0.000 2.113 317 K HA -0.204 4.118 4.320 0.003 0.000 0.208 317 K C 1.654 178.304 176.600 0.084 0.000 1.047 317 K CA 1.876 58.252 56.287 0.149 0.000 0.928 317 K CB -0.188 32.370 32.500 0.097 0.000 0.716 317 K HN 0.571 nan 8.250 nan 0.000 0.446 318 A N 1.341 124.202 122.820 0.068 0.000 2.121 318 A HA -0.111 4.210 4.320 0.003 0.000 0.218 318 A C 1.291 178.895 177.584 0.034 0.000 1.154 318 A CA 1.255 53.314 52.037 0.037 0.000 0.679 318 A CB -0.264 18.756 19.000 0.034 0.000 0.795 318 A HN 0.540 nan 8.150 nan 0.000 0.458 319 E N -0.661 119.582 120.200 0.072 0.000 2.501 319 E HA 0.252 4.604 4.350 0.003 0.000 0.201 319 E C -0.500 176.076 176.600 -0.039 0.000 1.016 319 E CA -0.471 55.972 56.400 0.071 0.000 0.920 319 E CB 0.180 29.982 29.700 0.170 0.000 1.023 319 E HN 0.527 nan 8.360 nan 0.000 0.474 320 L N 2.504 123.652 121.223 -0.126 0.000 2.506 320 L HA 0.070 4.412 4.340 0.003 0.000 0.281 320 L C -1.997 174.525 176.870 -0.580 0.000 1.228 320 L CA -1.639 52.911 54.840 -0.483 0.000 0.850 320 L CB -0.260 41.691 42.059 -0.180 0.000 1.110 320 L HN -0.197 nan 8.230 nan 0.000 0.496 321 P HA -0.114 nan 4.420 nan 0.000 0.257 321 P C 0.092 177.066 177.300 -0.543 0.000 1.162 321 P CA 0.332 62.928 63.100 -0.840 0.000 0.762 321 P CB 0.709 31.547 31.700 -1.438 0.000 0.753 322 A N 5.813 128.436 122.820 -0.329 0.000 1.978 322 A HA -0.243 4.079 4.320 0.003 0.000 0.220 322 A C 2.039 179.536 177.584 -0.144 0.000 1.170 322 A CA 1.590 53.519 52.037 -0.180 0.000 0.636 322 A CB -0.774 18.156 19.000 -0.117 0.000 0.810 322 A HN 0.663 nan 8.150 nan 0.000 0.448 323 R N -1.812 118.556 120.500 -0.219 0.000 2.193 323 R HA -0.167 4.175 4.340 0.003 0.000 0.229 323 R C 1.300 177.625 176.300 0.041 0.000 1.110 323 R CA 1.392 57.425 56.100 -0.112 0.000 0.988 323 R CB -0.436 29.770 30.300 -0.156 0.000 0.871 323 R HN 0.610 nan 8.270 nan 0.000 0.458 324 W N 1.550 122.752 121.300 -0.162 0.000 2.800 324 W HA 0.125 4.787 4.660 0.003 0.000 0.249 324 W C 0.250 176.724 176.519 -0.074 0.000 1.294 324 W CA -0.066 57.164 57.345 -0.191 0.000 1.402 324 W CB -0.506 28.584 29.460 -0.616 0.000 1.126 324 W HN 0.248 nan 8.180 nan 0.000 0.652 325 Q N -0.709 119.169 119.800 0.129 0.000 2.431 325 Q HA -0.274 4.068 4.340 0.003 0.000 0.344 325 Q C -0.960 175.116 176.000 0.127 0.000 1.384 325 Q CA 0.824 56.677 55.803 0.084 0.000 0.984 325 Q CB -2.271 26.508 28.738 0.069 0.000 1.204 325 Q HN 0.396 nan 8.270 nan 0.000 0.392 326 Y N -1.838 118.442 120.300 -0.034 0.000 2.519 326 Y HA 0.529 5.081 4.550 0.003 0.000 0.336 326 Y C 0.755 176.651 175.900 -0.007 0.000 1.089 326 Y CA 0.386 58.479 58.100 -0.013 0.000 1.025 326 Y CB 1.842 40.327 38.460 0.041 0.000 1.318 326 Y HN 0.139 nan 8.280 nan 0.000 0.452 327 G N 1.431 110.013 108.800 -0.364 0.000 2.318 327 G HA2 -0.218 3.743 3.960 0.003 0.000 0.172 327 G HA3 -0.218 3.743 3.960 0.003 0.000 0.172 327 G C 0.701 175.520 174.900 -0.135 0.000 1.002 327 G CA 0.307 45.273 45.100 -0.222 0.000 0.697 327 G HN 0.604 nan 8.290 nan 0.000 0.483 328 S N -0.430 115.201 115.700 -0.117 0.000 2.501 328 S HA 0.180 4.652 4.470 0.003 0.000 0.220 328 S C 0.785 175.353 174.600 -0.053 0.000 0.997 328 S CA 0.032 58.198 58.200 -0.057 0.000 0.919 328 S CB -0.000 63.186 63.200 -0.022 0.000 0.778 328 S HN 0.681 nan 8.310 nan 0.000 0.523 329 H N 2.781 121.765 119.070 -0.144 0.000 2.803 329 H HA 0.113 4.671 4.556 0.003 0.000 0.330 329 H C -1.600 173.683 175.328 -0.074 0.000 1.057 329 H CA -1.418 54.571 56.048 -0.098 0.000 1.458 329 H CB 1.026 30.720 29.762 -0.114 0.000 1.470 329 H HN -0.034 nan 8.280 nan 0.000 0.560 330 P HA -0.176 nan 4.420 nan 0.000 0.219 330 P C 0.816 178.193 177.300 0.128 0.000 1.146 330 P CA 1.326 64.431 63.100 0.010 0.000 0.808 330 P CB 0.237 31.898 31.700 -0.064 0.000 0.779 331 R N -0.757 119.933 120.500 0.317 0.000 2.280 331 R HA 0.107 4.449 4.340 0.003 0.000 0.207 331 R C 1.040 177.413 176.300 0.122 0.000 1.043 331 R CA 0.116 56.342 56.100 0.210 0.000 1.006 331 R CB -0.476 29.942 30.300 0.197 0.000 0.885 331 R HN 0.266 nan 8.270 nan 0.000 0.467 332 I N 2.745 123.363 120.570 0.080 0.000 2.471 332 I HA 0.088 4.260 4.170 0.003 0.000 0.286 332 I C -2.045 174.116 176.117 0.073 0.000 1.079 332 I CA -2.243 59.081 61.300 0.040 0.000 1.398 332 I CB 0.688 38.619 38.000 -0.116 0.000 1.403 332 I HN -0.243 nan 8.210 nan 0.000 0.530 333 P HA -0.009 nan 4.420 nan 0.000 0.270 333 P C 0.632 178.004 177.300 0.121 0.000 1.227 333 P CA -0.140 63.020 63.100 0.100 0.000 0.788 333 P CB 0.537 32.292 31.700 0.092 0.000 0.926 334 S N 1.151 116.923 115.700 0.120 0.000 2.382 334 S HA -0.078 4.394 4.470 0.003 0.000 0.228 334 S C 0.611 175.307 174.600 0.160 0.000 1.027 334 S CA 1.024 59.296 58.200 0.119 0.000 0.991 334 S CB -0.755 62.505 63.200 0.102 0.000 0.823 334 S HN 0.291 nan 8.310 nan 0.000 0.469 335 L N 1.662 123.007 121.223 0.205 0.000 2.341 335 L HA 0.684 5.026 4.340 0.003 0.000 0.278 335 L C -1.211 175.854 176.870 0.325 0.000 1.005 335 L CA -0.875 54.120 54.840 0.259 0.000 0.818 335 L CB 2.157 44.362 42.059 0.242 0.000 1.259 335 L HN -0.028 nan 8.230 nan 0.000 0.418 336 V N 1.583 121.727 119.914 0.382 0.000 2.531 336 V HA 0.400 4.522 4.120 0.003 0.000 0.301 336 V C -0.498 175.909 176.094 0.522 0.000 1.034 336 V CA -0.534 62.023 62.300 0.429 0.000 0.865 336 V CB 1.964 34.071 31.823 0.473 0.000 0.995 336 V HN 0.848 nan 8.190 nan 0.000 0.424 337 c N 3.901 122.765 118.600 0.439 0.000 2.382 337 c HA 0.668 5.240 4.570 0.003 0.000 0.327 337 c C 0.044 174.391 174.090 0.430 0.000 1.250 337 c CA -0.652 55.939 56.329 0.436 0.000 1.707 337 c CB 1.133 43.827 42.510 0.307 0.000 2.272 337 c HN 0.869 nan 8.230 nan 0.000 0.506 338 Q N 3.298 123.445 119.800 0.579 0.000 2.347 338 Q HA 0.487 4.829 4.340 0.003 0.000 0.262 338 Q C -0.432 175.850 176.000 0.470 0.000 0.980 338 Q CA -0.166 55.950 55.803 0.521 0.000 0.867 338 Q CB 0.608 29.783 28.738 0.727 0.000 1.242 338 Q HN 0.626 nan 8.270 nan 0.000 0.453 339 M N 3.036 122.854 119.600 0.365 0.000 2.245 339 M HA 0.134 4.615 4.480 0.003 0.000 0.344 339 M C 0.070 176.700 176.300 0.551 0.000 1.170 339 M CA 0.341 55.876 55.300 0.393 0.000 1.135 339 M CB -0.008 32.824 32.600 0.388 0.000 1.574 339 M HN 0.702 nan 8.290 nan 0.000 0.452 340 H N 0.283 119.572 119.070 0.365 0.000 2.757 340 H HA 0.042 4.600 4.556 0.003 0.000 0.370 340 H C 0.145 175.542 175.328 0.115 0.000 1.172 340 H CA -0.537 55.669 56.048 0.262 0.000 1.426 340 H CB 0.630 30.500 29.762 0.180 0.000 1.438 340 H HN 0.539 nan 8.280 nan 0.000 0.612 341 E N 0.962 121.148 120.200 -0.023 0.000 2.529 341 E HA -0.086 4.266 4.350 0.003 0.000 0.259 341 E C 0.743 177.117 176.600 -0.376 0.000 0.966 341 E CA 0.825 56.834 56.400 -0.651 0.000 0.937 341 E CB 0.045 29.559 29.700 -0.310 0.000 0.923 341 E HN 0.929 nan 8.360 nan 0.000 0.468 342 G N 3.462 111.826 108.800 -0.726 0.000 2.159 342 G HA2 -0.266 3.696 3.960 0.003 0.000 0.256 342 G HA3 -0.266 3.696 3.960 0.003 0.000 0.256 342 G C -0.651 174.183 174.900 -0.110 0.000 0.977 342 G CA 0.201 45.135 45.100 -0.277 0.000 0.652 342 G HN 0.513 nan 8.290 nan 0.000 0.531 343 W N 0.593 121.960 121.300 0.111 0.000 2.689 343 W HA 0.684 5.346 4.660 0.003 0.000 0.340 343 W C -0.470 176.205 176.519 0.259 0.000 1.060 343 W CA -0.639 56.831 57.345 0.209 0.000 1.218 343 W CB 1.483 31.045 29.460 0.170 0.000 1.410 343 W HN -0.041 nan 8.180 nan 0.000 0.528 344 D N 1.180 121.795 120.400 0.359 0.000 2.342 344 D HA 0.639 5.281 4.640 0.003 0.000 0.243 344 D C -1.006 175.387 176.300 0.156 0.000 1.019 344 D CA -0.573 53.544 54.000 0.195 0.000 0.864 344 D CB 2.010 42.859 40.800 0.082 0.000 1.315 344 D HN 0.338 nan 8.370 nan 0.000 0.468 345 A N 2.154 124.994 122.820 0.032 0.000 2.319 345 A HA 0.688 5.010 4.320 0.003 0.000 0.310 345 A C -0.797 176.687 177.584 -0.165 0.000 1.152 345 A CA -0.589 51.418 52.037 -0.050 0.000 0.783 345 A CB 0.519 19.452 19.000 -0.112 0.000 1.184 345 A HN 0.489 nan 8.150 nan 0.000 0.474 346 L N 1.616 122.752 121.223 -0.146 0.000 2.333 346 L HA 0.558 4.900 4.340 0.003 0.000 0.269 346 L C -0.477 176.273 176.870 -0.201 0.000 1.010 346 L CA -0.802 53.915 54.840 -0.205 0.000 0.818 346 L CB 1.603 43.618 42.059 -0.073 0.000 1.306 346 L HN 0.712 nan 8.230 nan 0.000 0.430 347 F N 1.518 121.430 119.950 -0.064 0.000 2.602 347 F HA 0.009 4.537 4.527 0.003 0.000 0.367 347 F C -1.143 174.632 175.800 -0.041 0.000 1.126 347 F CA -0.847 57.115 58.000 -0.064 0.000 1.321 347 F CB 0.084 39.031 39.000 -0.088 0.000 1.094 347 F HN 0.391 nan 8.300 nan 0.000 0.594 348 P HA -0.229 nan 4.420 nan 0.000 0.216 348 P C 0.985 178.322 177.300 0.062 0.000 1.150 348 P CA 1.739 64.889 63.100 0.084 0.000 0.843 348 P CB -0.036 31.705 31.700 0.068 0.000 0.787 349 D N -0.388 120.050 120.400 0.063 0.000 2.224 349 D HA -0.146 4.495 4.640 0.003 0.000 0.205 349 D C 1.534 177.854 176.300 0.032 0.000 0.965 349 D CA 1.220 55.238 54.000 0.029 0.000 0.852 349 D CB -0.838 39.961 40.800 -0.002 0.000 0.947 349 D HN 0.176 nan 8.370 nan 0.000 0.494 350 K N -0.477 119.958 120.400 0.058 0.000 2.103 350 K HA -0.002 4.320 4.320 0.003 0.000 0.204 350 K C 2.042 178.657 176.600 0.026 0.000 1.052 350 K CA 0.292 56.604 56.287 0.041 0.000 0.945 350 K CB -0.158 32.376 32.500 0.057 0.000 0.722 350 K HN 0.066 nan 8.250 nan 0.000 0.443 351 L N 1.314 122.556 121.223 0.031 0.000 2.042 351 L HA -0.164 4.178 4.340 0.003 0.000 0.210 351 L C 2.167 179.049 176.870 0.020 0.000 1.076 351 L CA 1.724 56.578 54.840 0.023 0.000 0.749 351 L CB -0.628 41.448 42.059 0.029 0.000 0.893 351 L HN 0.109 nan 8.230 nan 0.000 0.432 352 A N 0.253 123.085 122.820 0.020 0.000 1.845 352 A HA -0.226 4.096 4.320 0.003 0.000 0.215 352 A C 2.137 179.728 177.584 0.011 0.000 1.195 352 A CA 1.956 54.002 52.037 0.015 0.000 0.616 352 A CB -0.653 18.355 19.000 0.014 0.000 0.832 352 A HN 0.596 nan 8.150 nan 0.000 0.443 353 K N -0.400 120.006 120.400 0.009 0.000 2.525 353 K HA 0.004 4.326 4.320 0.003 0.000 0.192 353 K C 0.716 177.319 176.600 0.005 0.000 1.029 353 K CA 0.231 56.521 56.287 0.006 0.000 1.029 353 K CB -0.219 32.282 32.500 0.003 0.000 0.814 353 K HN 0.190 nan 8.250 nan 0.000 0.503 354 R N 2.512 123.016 120.500 0.006 0.000 2.540 354 R HA 0.033 4.375 4.340 0.003 0.000 0.317 354 R C -0.585 175.717 176.300 0.004 0.000 1.233 354 R CA 0.209 56.311 56.100 0.003 0.000 1.003 354 R CB -0.629 29.673 30.300 0.004 0.000 1.034 354 R HN 0.307 nan 8.270 nan 0.000 0.483 355 A N 5.522 128.344 122.820 0.003 0.000 2.507 355 A HA 0.001 4.323 4.320 0.003 0.000 0.281 355 A C -0.111 177.477 177.584 0.007 0.000 1.154 355 A CA 0.124 52.165 52.037 0.007 0.000 0.828 355 A CB -0.209 18.797 19.000 0.009 0.000 1.069 355 A HN 0.795 nan 8.150 nan 0.000 0.522 356 Q N 1.291 121.095 119.800 0.007 0.000 2.314 356 Q HA 0.472 4.814 4.340 0.003 0.000 0.258 356 Q C 0.713 176.719 176.000 0.009 0.000 0.954 356 Q CA 0.079 55.886 55.803 0.006 0.000 0.890 356 Q CB 1.356 30.097 28.738 0.006 0.000 1.210 356 Q HN 0.918 nan 8.270 nan 0.000 0.410 357 R N 1.077 121.582 120.500 0.009 0.000 3.602 357 R HA 0.050 4.392 4.340 0.003 0.000 0.030 357 R C -0.451 175.857 176.300 0.013 0.000 0.816 357 R CA 0.673 56.781 56.100 0.014 0.000 2.885 357 R CB -0.356 29.957 30.300 0.022 0.000 1.029 357 R HN 0.675 nan 8.270 nan 0.000 0.515 358 G N 0.606 109.417 108.800 0.019 0.000 2.597 358 G HA2 0.514 4.476 3.960 0.003 0.000 0.317 358 G HA3 0.514 4.476 3.960 0.003 0.000 0.317 358 G C -0.907 174.000 174.900 0.011 0.000 1.230 358 G CA -0.339 44.778 45.100 0.028 0.000 0.996 358 G HN 0.130 nan 8.290 nan 0.000 0.490 359 T N 0.672 115.235 114.554 0.016 0.000 2.919 359 T HA 0.414 4.766 4.350 0.003 0.000 0.302 359 T C 0.446 175.149 174.700 0.004 0.000 1.031 359 T CA 0.312 62.404 62.100 -0.013 0.000 1.127 359 T CB 0.736 69.595 68.868 -0.016 0.000 0.952 359 T HN 0.447 nan 8.240 nan 0.000 0.540 360 R N 0.125 120.606 120.500 -0.033 0.000 3.045 360 R HA 0.778 5.120 4.340 0.003 0.000 0.245 360 R C -0.159 176.126 176.300 -0.025 0.000 1.333 360 R CA -1.142 54.946 56.100 -0.020 0.000 1.036 360 R CB 1.734 32.024 30.300 -0.017 0.000 1.340 360 R HN 0.755 nan 8.270 nan 0.000 0.488 361 G N -0.327 108.474 108.800 0.002 0.000 2.619 361 G HA2 0.602 4.563 3.960 0.003 0.000 0.296 361 G HA3 0.602 4.563 3.960 0.003 0.000 0.296 361 G C -1.315 173.592 174.900 0.011 0.000 1.334 361 G CA -0.306 44.782 45.100 -0.020 0.000 0.934 361 G HN 0.343 nan 8.290 nan 0.000 0.476 362 S N -1.247 114.473 115.700 0.033 0.000 2.570 362 S HA 0.684 5.156 4.470 0.003 0.000 0.270 362 S C -0.662 173.945 174.600 0.012 0.000 1.149 362 S CA -0.748 57.448 58.200 -0.007 0.000 0.837 362 S CB 1.737 64.951 63.200 0.024 0.000 1.124 362 S HN 1.043 nan 8.310 nan 0.000 0.465 363 H N -1.500 117.418 119.070 -0.253 0.000 3.513 363 H HA 0.860 5.418 4.556 0.003 0.000 0.278 363 H C 0.991 175.904 175.328 -0.692 0.000 1.683 363 H CA -0.376 55.453 56.048 -0.364 0.000 1.552 363 H CB -0.134 29.336 29.762 -0.487 0.000 1.474 363 H HN 1.044 nan 8.280 nan 0.000 0.870 364 G N -1.687 106.784 108.800 -0.548 0.000 2.141 364 G HA2 -0.263 3.698 3.960 0.003 0.000 0.242 364 G HA3 -0.263 3.698 3.960 0.003 0.000 0.242 364 G C -0.724 173.802 174.900 -0.624 0.000 0.982 364 G CA 0.385 45.096 45.100 -0.647 0.000 0.662 364 G HN 0.522 nan 8.290 nan 0.000 0.527 365 Y N 0.301 120.509 120.300 -0.155 0.000 2.408 365 Y HA 0.550 5.102 4.550 0.003 0.000 0.324 365 Y C 0.863 176.699 175.900 -0.106 0.000 1.302 365 Y CA -1.189 56.868 58.100 -0.073 0.000 1.384 365 Y CB 0.286 38.760 38.460 0.025 0.000 1.367 365 Y HN 0.082 nan 8.280 nan 0.000 0.525 366 D N 2.032 122.555 120.400 0.206 0.000 2.662 366 D HA -0.062 4.580 4.640 0.003 0.000 0.237 366 D C -1.889 174.495 176.300 0.141 0.000 1.154 366 D CA -0.869 53.253 54.000 0.204 0.000 0.861 366 D CB 0.729 41.783 40.800 0.423 0.000 1.146 366 D HN 0.198 nan 8.370 nan 0.000 0.518 367 P HA -0.096 nan 4.420 nan 0.000 0.223 367 P C 0.688 178.031 177.300 0.073 0.000 1.144 367 P CA 1.210 64.346 63.100 0.061 0.000 0.783 367 P CB 0.149 31.889 31.700 0.066 0.000 0.771 368 A N -1.222 121.676 122.820 0.130 0.000 2.167 368 A HA 0.015 4.337 4.320 0.003 0.000 0.214 368 A C 1.008 178.571 177.584 -0.035 0.000 1.151 368 A CA 0.210 52.277 52.037 0.051 0.000 0.735 368 A CB -0.968 18.100 19.000 0.113 0.000 0.802 368 A HN 0.134 nan 8.150 nan 0.000 0.467 369 L N 0.160 121.388 121.223 0.007 0.000 2.455 369 L HA 0.110 4.452 4.340 0.003 0.000 0.272 369 L C -1.419 175.387 176.870 -0.106 0.000 1.174 369 L CA -1.465 53.360 54.840 -0.025 0.000 0.869 369 L CB 0.659 42.737 42.059 0.032 0.000 1.130 369 L HN 0.077 nan 8.230 nan 0.000 0.474 370 P HA -0.198 nan 4.420 nan 0.000 0.217 370 P C 1.583 178.815 177.300 -0.114 0.000 1.148 370 P CA 1.353 64.335 63.100 -0.196 0.000 0.828 370 P CB 0.148 31.755 31.700 -0.154 0.000 0.783 371 S N -1.706 113.959 115.700 -0.058 0.000 2.419 371 S HA -0.126 4.346 4.470 0.003 0.000 0.233 371 S C 1.721 176.335 174.600 0.024 0.000 1.016 371 S CA 1.166 59.354 58.200 -0.019 0.000 0.974 371 S CB -1.044 62.150 63.200 -0.010 0.000 0.786 371 S HN -0.023 nan 8.310 nan 0.000 0.492 372 M N 0.982 120.598 119.600 0.027 0.000 2.556 372 M HA 0.272 4.754 4.480 0.003 0.000 0.245 372 M C 0.525 176.847 176.300 0.037 0.000 1.128 372 M CA 0.223 55.562 55.300 0.064 0.000 1.069 372 M CB -0.885 31.755 32.600 0.066 0.000 1.469 372 M HN 0.281 nan 8.290 nan 0.000 0.494 373 R N 0.785 121.271 120.500 -0.023 0.000 2.570 373 R HA 0.338 4.679 4.340 0.003 0.000 0.277 373 R C 0.246 176.582 176.300 0.061 0.000 1.039 373 R CA -0.020 56.073 56.100 -0.013 0.000 1.065 373 R CB 0.404 30.646 30.300 -0.097 0.000 0.964 373 R HN 0.176 nan 8.270 nan 0.000 0.428 374 A N 2.791 125.663 122.820 0.086 0.000 2.261 374 A HA 0.561 4.882 4.320 0.003 0.000 0.323 374 A C -0.444 177.217 177.584 0.128 0.000 1.107 374 A CA -0.703 51.376 52.037 0.070 0.000 0.883 374 A CB 1.119 20.136 19.000 0.027 0.000 1.251 374 A HN 0.437 nan 8.150 nan 0.000 0.502 375 V N -0.042 119.942 119.914 0.116 0.000 2.617 375 V HA 0.546 4.668 4.120 0.003 0.000 0.298 375 V C -0.885 175.354 176.094 0.242 0.000 1.048 375 V CA -0.033 62.361 62.300 0.157 0.000 0.964 375 V CB 1.161 33.042 31.823 0.098 0.000 1.004 375 V HN 0.707 nan 8.190 nan 0.000 0.466 376 F N 6.780 126.803 119.950 0.122 0.000 2.585 376 F HA 0.773 5.302 4.527 0.003 0.000 0.319 376 F C -1.083 174.805 175.800 0.148 0.000 1.165 376 F CA -0.751 57.355 58.000 0.177 0.000 0.949 376 F CB 1.398 40.599 39.000 0.336 0.000 1.218 376 F HN 0.411 nan 8.300 nan 0.000 0.453 377 L N 3.738 124.631 121.223 -0.550 0.000 2.415 377 L HA 1.106 5.447 4.340 0.003 0.000 0.256 377 L C -1.526 174.964 176.870 -0.635 0.000 1.010 377 L CA -0.964 53.604 54.840 -0.453 0.000 0.826 377 L CB 1.668 43.636 42.059 -0.153 0.000 1.405 377 L HN 0.775 nan 8.230 nan 0.000 0.410 378 A N 1.063 123.654 122.820 -0.382 0.000 2.604 378 A HA 0.862 5.184 4.320 0.003 0.000 0.295 378 A C -1.732 175.779 177.584 -0.123 0.000 1.067 378 A CA -0.370 51.511 52.037 -0.261 0.000 0.683 378 A CB 2.067 20.916 19.000 -0.253 0.000 1.281 378 A HN 0.884 nan 8.150 nan 0.000 0.407 379 Q N 0.512 120.261 119.800 -0.085 0.000 2.426 379 Q HA 0.620 4.962 4.340 0.003 0.000 0.278 379 Q C -0.660 175.311 176.000 -0.049 0.000 1.007 379 Q CA 0.290 56.056 55.803 -0.062 0.000 0.850 379 Q CB 2.075 30.773 28.738 -0.068 0.000 1.427 379 Q HN 2.503 nan 8.270 nan 0.000 0.391 380 G N 2.413 111.183 108.800 -0.050 0.000 2.356 380 G HA2 0.159 4.121 3.960 0.003 0.000 0.300 380 G HA3 0.159 4.121 3.960 0.003 0.000 0.300 380 G C -2.677 172.182 174.900 -0.069 0.000 1.331 380 G CA -0.203 44.859 45.100 -0.063 0.000 0.905 380 G HN 0.362 nan 8.290 nan 0.000 0.587 381 P HA 0.029 nan 4.420 nan 0.000 0.220 381 P C 0.402 177.692 177.300 -0.016 0.000 1.148 381 P CA 1.323 64.353 63.100 -0.116 0.000 0.803 381 P CB 0.231 31.729 31.700 -0.337 0.000 0.782 382 D N -0.808 119.601 120.400 0.016 0.000 2.369 382 D HA 0.189 4.831 4.640 0.003 0.000 0.211 382 D C 0.711 177.025 176.300 0.023 0.000 1.077 382 D CA 0.210 54.242 54.000 0.053 0.000 0.842 382 D CB 0.658 41.516 40.800 0.097 0.000 0.947 382 D HN 0.255 nan 8.370 nan 0.000 0.509 383 L N 0.459 121.685 121.223 0.005 0.000 2.333 383 L HA 0.549 4.891 4.340 0.003 0.000 0.269 383 L C 0.493 177.359 176.870 -0.006 0.000 1.010 383 L CA -1.068 53.774 54.840 0.002 0.000 0.818 383 L CB 1.763 43.821 42.059 -0.002 0.000 1.306 383 L HN -0.197 nan 8.230 nan 0.000 0.430 384 A N 1.667 124.485 122.820 -0.003 0.000 2.429 384 A HA 0.329 4.650 4.320 0.003 0.000 0.242 384 A C -0.415 177.159 177.584 -0.017 0.000 1.088 384 A CA 0.120 52.152 52.037 -0.008 0.000 0.784 384 A CB 0.157 19.154 19.000 -0.005 0.000 1.038 384 A HN 0.736 nan 8.150 nan 0.000 0.501 385 Q N -0.522 119.266 119.800 -0.019 0.000 2.310 385 Q HA 0.506 4.847 4.340 0.003 0.000 0.270 385 Q C 0.300 176.284 176.000 -0.027 0.000 1.025 385 Q CA 0.005 55.790 55.803 -0.029 0.000 0.772 385 Q CB 1.866 30.586 28.738 -0.030 0.000 1.253 385 Q HN 1.747 nan 8.270 nan 0.000 0.450 386 G N 2.403 111.183 108.800 -0.034 0.000 2.256 386 G HA2 -0.313 3.649 3.960 0.003 0.000 0.272 386 G HA3 -0.313 3.649 3.960 0.003 0.000 0.272 386 G C -0.278 174.613 174.900 -0.015 0.000 1.076 386 G CA 0.453 45.536 45.100 -0.028 0.000 0.882 386 G HN 0.418 nan 8.290 nan 0.000 0.497 387 K N -0.109 120.285 120.400 -0.010 0.000 2.203 387 K HA 0.703 5.024 4.320 0.003 0.000 0.251 387 K C -0.205 176.400 176.600 0.009 0.000 0.944 387 K CA -0.508 55.778 56.287 -0.002 0.000 0.829 387 K CB 1.247 33.746 32.500 -0.002 0.000 1.125 387 K HN 0.066 nan 8.250 nan 0.000 0.430 388 T N 3.476 118.035 114.554 0.008 0.000 2.829 388 T HA 0.467 4.818 4.350 0.003 0.000 0.280 388 T C -0.638 174.063 174.700 0.002 0.000 0.999 388 T CA -0.707 61.402 62.100 0.015 0.000 0.983 388 T CB 0.706 69.582 68.868 0.013 0.000 0.968 388 T HN 0.350 nan 8.240 nan 0.000 0.446 389 L N 3.401 124.628 121.223 0.007 0.000 2.330 389 L HA 0.541 4.883 4.340 0.003 0.000 0.271 389 L C -2.334 174.494 176.870 -0.069 0.000 1.013 389 L CA -2.707 52.111 54.840 -0.036 0.000 0.816 389 L CB 1.662 43.689 42.059 -0.055 0.000 1.287 389 L HN 0.342 nan 8.230 nan 0.000 0.435 390 P HA 0.048 nan 4.420 nan 0.000 0.271 390 P C -0.087 177.020 177.300 -0.321 0.000 1.233 390 P CA -0.259 62.731 63.100 -0.182 0.000 0.789 390 P CB 0.401 32.024 31.700 -0.129 0.000 0.951 391 G N 0.837 109.164 108.800 -0.789 0.000 2.414 391 G HA2 0.395 4.357 3.960 0.003 0.000 0.236 391 G HA3 0.395 4.357 3.960 0.003 0.000 0.236 391 G C -0.702 173.763 174.900 -0.724 0.000 1.293 391 G CA 0.008 44.118 45.100 -1.650 0.000 0.869 391 G HN 0.534 nan 8.290 nan 0.000 0.556 392 F N -0.447 119.166 119.950 -0.561 0.000 2.711 392 F HA 0.641 5.170 4.527 0.003 0.000 0.313 392 F C -1.082 174.737 175.800 0.031 0.000 1.141 392 F CA -1.697 56.194 58.000 -0.182 0.000 0.941 392 F CB 1.394 40.266 39.000 -0.214 0.000 1.349 392 F HN 0.485 nan 8.300 nan 0.000 0.464 393 D N 0.924 121.374 120.400 0.083 0.000 2.210 393 D HA 0.196 4.837 4.640 0.003 0.000 0.249 393 D C 0.877 177.182 176.300 0.007 0.000 1.062 393 D CA -0.375 53.640 54.000 0.025 0.000 0.891 393 D CB 1.079 41.958 40.800 0.131 0.000 1.186 393 D HN 0.660 nan 8.370 nan 0.000 0.432 394 N N 2.666 121.345 118.700 -0.035 0.000 2.453 394 N HA -0.174 4.568 4.740 0.003 0.000 0.183 394 N C 1.635 177.240 175.510 0.159 0.000 1.041 394 N CA 1.495 54.567 53.050 0.038 0.000 0.900 394 N CB -0.776 37.737 38.487 0.044 0.000 0.961 394 N HN 0.344 nan 8.380 nan 0.000 0.443 395 V N -2.392 117.615 119.914 0.155 0.000 2.867 395 V HA -0.093 4.028 4.120 0.003 0.000 0.260 395 V C 1.000 177.203 176.094 0.183 0.000 1.099 395 V CA 1.761 64.157 62.300 0.160 0.000 1.122 395 V CB -0.594 31.310 31.823 0.135 0.000 0.708 395 V HN -0.035 nan 8.190 nan 0.000 0.490 396 D N 0.475 121.007 120.400 0.220 0.000 2.347 396 D HA 0.038 4.680 4.640 0.003 0.000 0.213 396 D C 2.094 178.465 176.300 0.119 0.000 0.985 396 D CA 0.891 54.990 54.000 0.164 0.000 0.879 396 D CB 0.306 41.197 40.800 0.151 0.000 0.919 396 D HN 0.475 nan 8.370 nan 0.000 0.526 397 V N 0.597 120.633 119.914 0.203 0.000 2.427 397 V HA -0.255 3.867 4.120 0.003 0.000 0.248 397 V C 2.130 178.305 176.094 0.136 0.000 1.051 397 V CA 1.122 63.526 62.300 0.173 0.000 1.048 397 V CB -0.689 31.310 31.823 0.294 0.000 0.666 397 V HN 0.187 nan 8.190 nan 0.000 0.456 398 Y N 1.810 122.141 120.300 0.052 0.000 2.114 398 Y HA -0.317 4.235 4.550 0.003 0.000 0.282 398 Y C 2.420 178.315 175.900 -0.008 0.000 1.165 398 Y CA 1.881 59.984 58.100 0.004 0.000 1.148 398 Y CB -0.558 37.892 38.460 -0.017 0.000 0.972 398 Y HN 0.155 nan 8.280 nan 0.000 0.504 399 A N 0.019 122.863 122.820 0.040 0.000 1.933 399 A HA -0.199 4.123 4.320 0.003 0.000 0.218 399 A C 2.189 179.697 177.584 -0.126 0.000 1.175 399 A CA 1.771 53.778 52.037 -0.049 0.000 0.628 399 A CB -1.221 17.802 19.000 0.038 0.000 0.814 399 A HN 0.589 nan 8.150 nan 0.000 0.444 400 L N -0.601 120.571 121.223 -0.086 0.000 2.017 400 L HA -0.119 4.223 4.340 0.003 0.000 0.208 400 L C 2.482 179.300 176.870 -0.087 0.000 1.073 400 L CA 2.150 56.951 54.840 -0.064 0.000 0.745 400 L CB -0.471 41.581 42.059 -0.011 0.000 0.894 400 L HN 0.430 nan 8.230 nan 0.000 0.432 401 M N -1.348 118.178 119.600 -0.123 0.000 2.117 401 M HA -0.191 4.291 4.480 0.003 0.000 0.262 401 M C 2.290 178.450 176.300 -0.233 0.000 1.065 401 M CA 1.723 56.934 55.300 -0.149 0.000 1.114 401 M CB -0.457 32.050 32.600 -0.155 0.000 1.361 401 M HN 0.276 nan 8.290 nan 0.000 0.408 402 S N 0.068 115.527 115.700 -0.402 0.000 2.370 402 S HA -0.178 4.294 4.470 0.003 0.000 0.226 402 S C 1.858 176.348 174.600 -0.182 0.000 1.033 402 S CA 1.390 59.372 58.200 -0.362 0.000 1.011 402 S CB -0.407 62.511 63.200 -0.471 0.000 0.852 402 S HN 0.416 nan 8.310 nan 0.000 0.457 403 R N 0.847 121.262 120.500 -0.142 0.000 2.073 403 R HA -0.000 4.341 4.340 0.003 0.000 0.234 403 R C 2.153 178.416 176.300 -0.060 0.000 1.134 403 R CA 1.199 57.249 56.100 -0.083 0.000 0.952 403 R CB -0.385 29.877 30.300 -0.063 0.000 0.850 403 R HN 0.355 nan 8.270 nan 0.000 0.433 404 L N 0.621 121.812 121.223 -0.053 0.000 2.191 404 L HA -0.154 4.188 4.340 0.003 0.000 0.212 404 L C 1.998 178.854 176.870 -0.024 0.000 1.103 404 L CA 0.901 55.729 54.840 -0.021 0.000 0.769 404 L CB -0.141 41.915 42.059 -0.005 0.000 0.908 404 L HN 0.292 nan 8.230 nan 0.000 0.438 405 L N -0.739 120.452 121.223 -0.054 0.000 2.567 405 L HA 0.189 4.531 4.340 0.003 0.000 0.225 405 L C 1.357 178.196 176.870 -0.052 0.000 1.119 405 L CA 0.356 55.166 54.840 -0.050 0.000 0.871 405 L CB -0.250 41.766 42.059 -0.072 0.000 1.036 405 L HN 0.397 nan 8.230 nan 0.000 0.459 406 G N 2.051 110.817 108.800 -0.057 0.000 2.246 406 G HA2 -0.287 3.675 3.960 0.003 0.000 0.273 406 G HA3 -0.287 3.675 3.960 0.003 0.000 0.273 406 G C 0.142 175.010 174.900 -0.053 0.000 1.055 406 G CA 0.643 45.711 45.100 -0.053 0.000 0.851 406 G HN 0.493 nan 8.290 nan 0.000 0.500 407 I N -2.592 117.939 120.570 -0.065 0.000 2.648 407 I HA 0.795 4.967 4.170 0.003 0.000 0.304 407 I C -2.133 173.954 176.117 -0.049 0.000 1.009 407 I CA -3.363 57.904 61.300 -0.055 0.000 1.114 407 I CB 2.142 40.105 38.000 -0.061 0.000 1.293 407 I HN -0.098 nan 8.210 nan 0.000 0.449 408 P HA 0.154 nan 4.420 nan 0.000 0.271 408 P C -0.448 176.862 177.300 0.018 0.000 1.216 408 P CA -0.085 63.010 63.100 -0.008 0.000 0.771 408 P CB 1.002 32.701 31.700 -0.001 0.000 0.864 409 A N 3.487 126.326 122.820 0.033 0.000 2.451 409 A HA 0.474 4.796 4.320 0.003 0.000 0.266 409 A C 0.830 178.516 177.584 0.170 0.000 1.119 409 A CA -0.242 51.876 52.037 0.134 0.000 0.786 409 A CB -0.419 18.655 19.000 0.124 0.000 1.061 409 A HN 0.675 nan 8.150 nan 0.000 0.503 410 A N 4.613 127.577 122.820 0.240 0.000 2.406 410 A HA 0.559 4.881 4.320 0.003 0.000 0.243 410 A C -2.188 175.402 177.584 0.009 0.000 1.082 410 A CA -1.160 50.917 52.037 0.067 0.000 0.786 410 A CB -0.601 18.387 19.000 -0.020 0.000 1.029 410 A HN 0.660 nan 8.150 nan 0.000 0.495 411 P HA 0.147 nan 4.420 nan 0.000 0.262 411 P C -0.703 176.532 177.300 -0.108 0.000 1.182 411 P CA 0.434 63.505 63.100 -0.049 0.000 0.761 411 P CB 0.239 31.907 31.700 -0.052 0.000 0.795 412 N N 0.166 118.818 118.700 -0.079 0.000 2.972 412 N HA 0.308 5.050 4.740 0.003 0.000 0.262 412 N C -0.490 175.005 175.510 -0.026 0.000 1.478 412 N CA -0.755 52.232 53.050 -0.106 0.000 0.841 412 N CB 0.528 38.897 38.487 -0.198 0.000 1.512 412 N HN -0.031 nan 8.380 nan 0.000 0.548 413 D N -1.258 119.150 120.400 0.013 0.000 2.339 413 D HA 0.190 4.832 4.640 0.003 0.000 0.217 413 D C 0.604 176.951 176.300 0.079 0.000 1.050 413 D CA 0.320 54.361 54.000 0.069 0.000 0.856 413 D CB -0.132 40.755 40.800 0.146 0.000 0.922 413 D HN 0.575 nan 8.370 nan 0.000 0.518 414 G N 0.215 109.062 108.800 0.077 0.000 2.547 414 G HA2 0.198 4.160 3.960 0.003 0.000 0.291 414 G HA3 0.198 4.160 3.960 0.003 0.000 0.291 414 G C -0.144 174.799 174.900 0.071 0.000 1.211 414 G CA -0.361 44.794 45.100 0.093 0.000 0.950 414 G HN -0.040 nan 8.290 nan 0.000 0.504 415 N N -0.066 118.671 118.700 0.061 0.000 2.446 415 N HA 0.370 5.112 4.740 0.003 0.000 0.265 415 N C -1.812 173.704 175.510 0.009 0.000 0.975 415 N CA -2.212 50.858 53.050 0.033 0.000 0.928 415 N CB 2.330 40.834 38.487 0.027 0.000 1.160 415 N HN -0.055 nan 8.380 nan 0.000 0.495 416 P HA 0.016 nan 4.420 nan 0.000 0.223 416 P C 0.789 178.064 177.300 -0.041 0.000 1.151 416 P CA 0.704 63.796 63.100 -0.013 0.000 0.787 416 P CB 0.302 32.001 31.700 -0.003 0.000 0.788 417 A N -0.607 122.191 122.820 -0.036 0.000 1.933 417 A HA -0.173 4.148 4.320 0.003 0.000 0.218 417 A C 2.183 179.716 177.584 -0.085 0.000 1.175 417 A CA 2.201 54.209 52.037 -0.049 0.000 0.628 417 A CB -1.869 17.111 19.000 -0.033 0.000 0.814 417 A HN 0.151 nan 8.150 nan 0.000 0.444 418 T N 0.265 114.755 114.554 -0.105 0.000 2.684 418 T HA -0.106 4.246 4.350 0.003 0.000 0.267 418 T C 1.432 175.960 174.700 -0.286 0.000 1.036 418 T CA 1.600 63.590 62.100 -0.182 0.000 1.148 418 T CB -0.273 68.482 68.868 -0.188 0.000 0.863 418 T HN 0.377 nan 8.240 nan 0.000 0.436 419 L N 0.444 121.493 121.223 -0.289 0.000 2.667 419 L HA 0.318 4.659 4.340 0.003 0.000 0.232 419 L C 1.801 178.574 176.870 -0.160 0.000 1.138 419 L CA -0.087 54.564 54.840 -0.314 0.000 0.921 419 L CB -0.228 41.600 42.059 -0.385 0.000 1.180 419 L HN 0.222 nan 8.230 nan 0.000 0.487 420 L N 0.788 121.940 121.223 -0.119 0.000 2.079 420 L HA -0.160 4.182 4.340 0.003 0.000 0.210 420 L C -0.258 176.574 176.870 -0.063 0.000 1.081 420 L CA 1.479 56.274 54.840 -0.074 0.000 0.752 420 L CB -1.562 40.462 42.059 -0.058 0.000 0.896 420 L HN 0.286 nan 8.230 nan 0.000 0.433 421 P HA -0.102 nan 4.420 nan 0.000 0.228 421 P C 1.203 178.477 177.300 -0.043 0.000 1.151 421 P CA 1.136 64.200 63.100 -0.059 0.000 0.770 421 P CB 0.010 31.668 31.700 -0.071 0.000 0.786 422 A N -0.965 121.828 122.820 -0.045 0.000 2.119 422 A HA -0.008 4.314 4.320 0.003 0.000 0.217 422 A C 1.076 178.667 177.584 0.011 0.000 1.153 422 A CA 0.493 52.535 52.037 0.008 0.000 0.692 422 A CB -1.003 18.034 19.000 0.061 0.000 0.799 422 A HN 0.149 nan 8.150 nan 0.000 0.458 423 L N -0.895 120.324 121.223 -0.006 0.000 2.417 423 L HA 0.243 4.584 4.340 0.003 0.000 0.268 423 L C 1.781 178.649 176.870 -0.003 0.000 1.158 423 L CA -0.476 54.363 54.840 -0.002 0.000 0.819 423 L CB 0.621 42.675 42.059 -0.009 0.000 1.112 423 L HN 0.371 nan 8.230 nan 0.000 0.458 424 R N 1.483 121.984 120.500 0.002 0.000 2.096 424 R HA -0.050 4.292 4.340 0.003 0.000 0.235 424 R C 0.551 176.850 176.300 -0.002 0.000 1.127 424 R CA 1.284 57.384 56.100 0.001 0.000 0.968 424 R CB 0.253 30.557 30.300 0.006 0.000 0.861 424 R HN 0.502 nan 8.270 nan 0.000 0.440 425 M N 0.000 119.599 119.600 -0.001 0.000 2.572 425 M HA 0.000 4.482 4.480 0.003 0.000 0.227 425 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 425 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 425 M HN 0.000 nan 8.290 nan 0.000 0.411