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 1gv9_1_A DATA FIRST_RESID 50 DATA SEQUENCE PHRRFEYKYS FKGPHLVQSD GTVPFWAHAG NAIPSADQIR IAPSLKSQRG DATA SEQUENCE SVWTKTKAAF ENWEVEVTFR VTGRGRIGAD GLAIWYTENQ GLDGPVFGSA DATA SEQUENCE DMWNGVGIFF DSFDNXXXXX NPAIVVVGNN GQINYDHQND GATQALAScQ DATA SEQUENCE RDFRNKPYPV RAKITYYQKT LTVMINNGFT PDKNDYEFcA KVENMVIPTQ DATA SEQUENCE GHFGISAATG GLADDHDVLS FLTFQLTE 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 50 P HA 0.000 nan 4.420 nan 0.000 0.216 50 P C 0.000 177.242 177.300 -0.097 0.000 1.155 50 P CA 0.000 63.017 63.100 -0.138 0.000 0.800 50 P CB 0.000 31.456 31.700 -0.406 0.000 0.726 51 H N 3.685 122.701 119.070 -0.091 0.000 2.848 51 H HA 0.247 4.786 4.556 -0.030 0.000 0.341 51 H C -0.461 174.835 175.328 -0.054 0.000 1.060 51 H CA 0.501 56.516 56.048 -0.056 0.000 1.444 51 H CB 1.050 30.802 29.762 -0.016 0.000 1.446 51 H HN 0.277 nan 8.280 nan 0.000 0.583 52 R N 4.771 124.986 120.500 -0.474 0.000 2.437 52 R HA 0.317 4.640 4.340 -0.029 0.000 0.310 52 R C -0.209 175.998 176.300 -0.154 0.000 0.955 52 R CA -0.857 55.127 56.100 -0.194 0.000 0.851 52 R CB 2.156 32.322 30.300 -0.223 0.000 1.161 52 R HN 0.550 nan 8.270 nan 0.000 0.446 53 R N 3.198 123.786 120.500 0.147 0.000 2.343 53 R HA 0.209 4.531 4.340 -0.029 0.000 0.320 53 R C -0.924 175.523 176.300 0.244 0.000 0.956 53 R CA -0.608 55.618 56.100 0.211 0.000 0.836 53 R CB 0.773 31.190 30.300 0.195 0.000 1.151 53 R HN 0.463 nan 8.270 nan 0.000 0.450 54 F N 3.760 123.791 119.950 0.135 0.000 2.538 54 F HA 0.109 4.618 4.527 -0.030 0.000 0.371 54 F C -0.287 175.457 175.800 -0.094 0.000 1.087 54 F CA 0.098 58.016 58.000 -0.136 0.000 1.250 54 F CB 0.779 39.743 39.000 -0.060 0.000 1.110 54 F HN 0.466 nan 8.300 nan 0.000 0.570 55 E N 7.573 127.200 120.200 -0.954 0.000 2.173 55 E HA -0.008 4.325 4.350 -0.029 0.000 0.249 55 E C 0.325 176.316 176.600 -1.015 0.000 0.923 55 E CA -0.287 55.702 56.400 -0.684 0.000 0.754 55 E CB 0.259 29.854 29.700 -0.176 0.000 1.177 55 E HN 0.859 nan 8.360 nan 0.000 0.430 56 Y N 1.940 121.660 120.300 -0.966 0.000 2.256 56 Y HA -0.147 4.385 4.550 -0.029 0.000 0.288 56 Y C 1.892 177.513 175.900 -0.465 0.000 1.155 56 Y CA 1.166 58.889 58.100 -0.628 0.000 1.203 56 Y CB -0.127 38.215 38.460 -0.198 0.000 0.980 56 Y HN 0.168 nan 8.280 nan 0.000 0.530 57 K N -0.467 119.106 120.400 -1.378 0.000 2.504 57 K HA -0.036 4.266 4.320 -0.029 0.000 0.195 57 K C -0.458 175.420 176.600 -1.202 0.000 1.036 57 K CA 0.552 55.921 56.287 -1.530 0.000 0.984 57 K CB -0.129 31.373 32.500 -1.663 0.000 0.788 57 K HN 0.538 nan 8.250 nan 0.000 0.488 58 Y N -0.856 119.287 120.300 -0.261 0.000 2.698 58 Y HA 0.341 4.874 4.550 -0.028 0.000 0.261 58 Y C -0.509 175.544 175.900 0.255 0.000 1.104 58 Y CA -0.735 57.293 58.100 -0.120 0.000 1.145 58 Y CB 0.998 39.381 38.460 -0.129 0.000 1.191 58 Y HN -0.167 nan 8.280 nan 0.000 0.564 59 S N 0.803 116.851 115.700 0.579 0.000 2.588 59 S HA 0.799 5.251 4.470 -0.029 0.000 0.275 59 S C -1.247 173.701 174.600 0.580 0.000 1.130 59 S CA -0.748 57.772 58.200 0.534 0.000 0.855 59 S CB 2.146 65.534 63.200 0.313 0.000 1.116 59 S HN 0.229 nan 8.310 nan 0.000 0.472 60 F N -0.152 119.918 119.950 0.201 0.000 2.654 60 F HA 0.886 5.396 4.527 -0.028 0.000 0.308 60 F C -1.196 174.632 175.800 0.047 0.000 1.108 60 F CA -0.995 57.022 58.000 0.029 0.000 0.957 60 F CB 1.218 40.020 39.000 -0.330 0.000 1.309 60 F HN 0.684 nan 8.300 nan 0.000 0.446 61 K N 0.988 121.582 120.400 0.322 0.000 2.660 61 K HA 0.677 4.980 4.320 -0.029 0.000 0.285 61 K C -0.839 175.847 176.600 0.142 0.000 0.997 61 K CA -0.838 55.567 56.287 0.196 0.000 0.861 61 K CB 1.381 33.941 32.500 0.099 0.000 1.469 61 K HN 1.131 nan 8.250 nan 0.000 0.395 62 G N 0.825 109.671 108.800 0.077 0.000 2.553 62 G HA2 0.501 4.444 3.960 -0.029 0.000 0.278 62 G HA3 0.501 4.444 3.960 -0.029 0.000 0.278 62 G C -2.056 172.836 174.900 -0.014 0.000 1.349 62 G CA -1.020 44.085 45.100 0.009 0.000 1.037 62 G HN 0.586 nan 8.290 nan 0.000 0.508 63 P HA 0.150 nan 4.420 nan 0.000 0.279 63 P C -0.666 176.506 177.300 -0.212 0.000 1.282 63 P CA -0.275 62.672 63.100 -0.255 0.000 0.788 63 P CB 0.271 31.697 31.700 -0.456 0.000 1.139 64 H N -1.525 117.549 119.070 0.006 0.000 2.604 64 H HA -0.146 4.393 4.556 -0.029 0.000 0.321 64 H C 1.147 176.474 175.328 -0.002 0.000 1.132 64 H CA 0.427 56.474 56.048 -0.002 0.000 1.129 64 H CB -1.986 27.776 29.762 0.001 0.000 1.526 64 H HN 0.399 nan 8.280 nan 0.000 0.415 65 L N -0.453 120.798 121.223 0.047 0.000 2.046 65 L HA -0.024 4.298 4.340 -0.029 0.000 0.208 65 L C 1.117 177.974 176.870 -0.020 0.000 1.077 65 L CA 1.206 56.058 54.840 0.019 0.000 0.747 65 L CB 0.269 42.316 42.059 -0.019 0.000 0.896 65 L HN 0.256 nan 8.230 nan 0.000 0.432 66 V N 1.267 121.161 119.914 -0.033 0.000 2.481 66 V HA 0.197 4.300 4.120 -0.029 0.000 0.286 66 V C 0.001 176.081 176.094 -0.024 0.000 1.042 66 V CA -0.896 61.367 62.300 -0.062 0.000 0.928 66 V CB 1.465 33.228 31.823 -0.099 0.000 0.986 66 V HN 0.250 nan 8.190 nan 0.000 0.462 67 Q N 2.799 122.580 119.800 -0.032 0.000 2.471 67 Q HA 0.148 4.471 4.340 -0.029 0.000 0.223 67 Q C 1.547 177.534 176.000 -0.021 0.000 1.045 67 Q CA 0.586 56.375 55.803 -0.024 0.000 0.956 67 Q CB 0.998 29.718 28.738 -0.029 0.000 1.249 67 Q HN 1.025 nan 8.270 nan 0.000 0.549 68 S N -0.106 115.581 115.700 -0.021 0.000 2.469 68 S HA -0.140 4.312 4.470 -0.029 0.000 0.238 68 S C 0.880 175.473 174.600 -0.012 0.000 0.998 68 S CA 1.457 59.645 58.200 -0.019 0.000 0.957 68 S CB -0.074 63.112 63.200 -0.023 0.000 0.764 68 S HN 0.711 nan 8.310 nan 0.000 0.514 69 D N 0.153 120.548 120.400 -0.008 0.000 2.340 69 D HA 0.183 4.806 4.640 -0.029 0.000 0.220 69 D C 1.420 177.730 176.300 0.017 0.000 1.039 69 D CA 0.661 54.663 54.000 0.002 0.000 0.866 69 D CB -0.439 40.362 40.800 0.002 0.000 0.913 69 D HN 0.614 nan 8.370 nan 0.000 0.523 70 G N 0.773 109.577 108.800 0.007 0.000 2.176 70 G HA2 -0.273 3.669 3.960 -0.029 0.000 0.253 70 G HA3 -0.273 3.669 3.960 -0.029 0.000 0.253 70 G C 0.490 175.419 174.900 0.047 0.000 0.979 70 G CA 0.622 45.730 45.100 0.012 0.000 0.641 70 G HN 0.762 nan 8.290 nan 0.000 0.530 71 T N -2.036 112.551 114.554 0.056 0.000 2.944 71 T HA 0.716 5.049 4.350 -0.029 0.000 0.284 71 T C -0.161 174.542 174.700 0.006 0.000 1.010 71 T CA -0.406 61.754 62.100 0.099 0.000 1.025 71 T CB 2.752 71.665 68.868 0.075 0.000 1.079 71 T HN 0.778 nan 8.240 nan 0.000 0.516 72 V N 3.253 123.183 119.914 0.026 0.000 2.357 72 V HA 0.379 4.482 4.120 -0.029 0.000 0.284 72 V C -2.331 173.766 176.094 0.005 0.000 1.018 72 V CA -2.140 60.135 62.300 -0.040 0.000 0.841 72 V CB 1.011 32.744 31.823 -0.151 0.000 0.991 72 V HN 0.821 nan 8.190 nan 0.000 0.437 73 P HA 0.130 nan 4.420 nan 0.000 0.262 73 P C -0.027 177.098 177.300 -0.292 0.000 1.182 73 P CA 0.505 63.322 63.100 -0.471 0.000 0.761 73 P CB -0.050 31.200 31.700 -0.750 0.000 0.795 74 F N -1.339 118.741 119.950 0.215 0.000 2.656 74 F HA -0.185 4.325 4.527 -0.029 0.000 0.381 74 F C -0.033 175.802 175.800 0.058 0.000 0.603 74 F CA 0.631 58.694 58.000 0.106 0.000 1.335 74 F CB -2.642 36.386 39.000 0.048 0.000 1.836 74 F HN 0.315 nan 8.300 nan 0.000 0.290 75 W N 0.110 121.497 121.300 0.146 0.000 2.882 75 W HA 0.809 5.451 4.660 -0.030 0.000 0.345 75 W C -0.345 176.233 176.519 0.099 0.000 1.125 75 W CA -1.035 56.397 57.345 0.144 0.000 1.167 75 W CB 1.574 31.114 29.460 0.133 0.000 1.431 75 W HN 0.124 nan 8.180 nan 0.000 0.543 76 A N 2.144 125.178 122.820 0.357 0.000 2.331 76 A HA 0.645 4.948 4.320 -0.029 0.000 0.320 76 A C -0.882 176.844 177.584 0.237 0.000 1.138 76 A CA -0.621 51.530 52.037 0.189 0.000 0.790 76 A CB 0.445 19.497 19.000 0.086 0.000 1.206 76 A HN 0.659 nan 8.150 nan 0.000 0.470 77 H N 0.718 119.857 119.070 0.115 0.000 2.499 77 H HA 0.872 5.410 4.556 -0.029 0.000 0.340 77 H C -0.502 174.870 175.328 0.073 0.000 1.148 77 H CA -0.417 55.682 56.048 0.086 0.000 1.215 77 H CB 1.685 31.449 29.762 0.004 0.000 1.529 77 H HN 0.844 nan 8.280 nan 0.000 0.510 78 A N 1.014 123.910 122.820 0.127 0.000 2.593 78 A HA 0.688 4.991 4.320 -0.029 0.000 0.290 78 A C 0.593 178.232 177.584 0.092 0.000 1.126 78 A CA -0.133 51.936 52.037 0.053 0.000 0.695 78 A CB 1.126 20.149 19.000 0.037 0.000 1.290 78 A HN 1.486 nan 8.150 nan 0.000 0.414 79 G N 0.752 109.585 108.800 0.055 0.000 2.556 79 G HA2 -0.310 3.632 3.960 -0.029 0.000 0.283 79 G HA3 -0.310 3.632 3.960 -0.029 0.000 0.283 79 G C 0.337 175.276 174.900 0.065 0.000 1.177 79 G CA 0.831 45.964 45.100 0.054 0.000 0.978 79 G HN 1.235 nan 8.290 nan 0.000 0.554 80 N N 1.934 120.671 118.700 0.062 0.000 2.383 80 N HA 0.492 5.215 4.740 -0.029 0.000 0.192 80 N C 0.786 176.335 175.510 0.065 0.000 1.141 80 N CA 0.403 53.488 53.050 0.058 0.000 0.851 80 N CB 0.400 38.916 38.487 0.049 0.000 0.976 80 N HN 0.900 nan 8.380 nan 0.000 0.465 81 A N 0.981 123.852 122.820 0.085 0.000 2.511 81 A HA 0.255 4.558 4.320 -0.029 0.000 0.242 81 A C -0.010 177.589 177.584 0.027 0.000 1.069 81 A CA 0.202 52.278 52.037 0.066 0.000 0.763 81 A CB 0.007 19.067 19.000 0.100 0.000 1.001 81 A HN 0.257 nan 8.150 nan 0.000 0.498 82 I N 4.478 125.022 120.570 -0.042 0.000 2.464 82 I HA 0.238 4.390 4.170 -0.029 0.000 0.277 82 I C -2.467 173.548 176.117 -0.170 0.000 1.040 82 I CA -1.958 59.287 61.300 -0.091 0.000 1.153 82 I CB 1.861 39.837 38.000 -0.039 0.000 1.274 82 I HN 0.392 nan 8.210 nan 0.000 0.469 83 P HA 0.127 nan 4.420 nan 0.000 0.271 83 P C -0.362 176.830 177.300 -0.179 0.000 1.216 83 P CA 0.083 63.001 63.100 -0.304 0.000 0.776 83 P CB 0.946 32.372 31.700 -0.457 0.000 0.881 84 S N 1.111 116.730 115.700 -0.134 0.000 2.806 84 S HA 0.698 5.150 4.470 -0.029 0.000 0.306 84 S C 1.090 175.654 174.600 -0.060 0.000 1.167 84 S CA -0.172 57.981 58.200 -0.077 0.000 0.847 84 S CB 1.005 64.174 63.200 -0.052 0.000 1.216 84 S HN 0.270 nan 8.310 nan 0.000 0.532 85 A N 0.382 123.186 122.820 -0.027 0.000 1.933 85 A HA 0.004 4.307 4.320 -0.029 0.000 0.218 85 A C 1.307 178.869 177.584 -0.037 0.000 1.175 85 A CA 1.841 53.873 52.037 -0.008 0.000 0.628 85 A CB -0.830 18.181 19.000 0.018 0.000 0.814 85 A HN 0.793 nan 8.150 nan 0.000 0.444 86 D N -1.462 118.916 120.400 -0.037 0.000 2.441 86 D HA 0.132 4.755 4.640 -0.029 0.000 0.210 86 D C 0.587 176.886 176.300 -0.002 0.000 1.102 86 D CA 0.540 54.522 54.000 -0.030 0.000 0.840 86 D CB 0.400 41.181 40.800 -0.032 0.000 0.990 86 D HN 0.834 nan 8.370 nan 0.000 0.505 87 Q N -0.613 119.179 119.800 -0.013 0.000 2.874 87 Q HA 0.399 4.721 4.340 -0.029 0.000 0.303 87 Q C -1.572 174.391 176.000 -0.061 0.000 0.876 87 Q CA -0.745 55.062 55.803 0.007 0.000 0.765 87 Q CB 1.054 29.807 28.738 0.025 0.000 1.478 87 Q HN -0.122 nan 8.270 nan 0.000 0.434 88 I N 1.087 121.617 120.570 -0.067 0.000 2.389 88 I HA 0.441 4.593 4.170 -0.029 0.000 0.288 88 I C -0.380 175.716 176.117 -0.036 0.000 0.999 88 I CA -0.692 60.529 61.300 -0.131 0.000 1.129 88 I CB 1.851 39.684 38.000 -0.278 0.000 1.288 88 I HN 0.546 nan 8.210 nan 0.000 0.444 89 R N 6.331 126.814 120.500 -0.028 0.000 2.308 89 R HA 0.343 4.666 4.340 -0.029 0.000 0.325 89 R C 0.618 176.939 176.300 0.034 0.000 1.161 89 R CA -0.086 56.027 56.100 0.022 0.000 1.022 89 R CB 0.274 30.586 30.300 0.019 0.000 1.091 89 R HN 0.709 nan 8.270 nan 0.000 0.497 90 I N 2.265 122.872 120.570 0.063 0.000 2.252 90 I HA -0.079 4.073 4.170 -0.029 0.000 0.245 90 I C 0.771 176.931 176.117 0.072 0.000 1.102 90 I CA 0.997 62.334 61.300 0.061 0.000 1.385 90 I CB 0.015 38.054 38.000 0.064 0.000 1.064 90 I HN 0.532 nan 8.210 nan 0.000 0.414 91 A N 1.476 124.362 122.820 0.110 0.000 2.414 91 A HA 0.577 4.879 4.320 -0.029 0.000 0.286 91 A C -2.665 175.035 177.584 0.192 0.000 1.073 91 A CA -1.207 50.897 52.037 0.112 0.000 0.727 91 A CB 0.750 19.766 19.000 0.027 0.000 1.215 91 A HN -0.141 nan 8.150 nan 0.000 0.430 92 P HA 0.203 nan 4.420 nan 0.000 0.278 92 P C 0.374 177.745 177.300 0.119 0.000 1.266 92 P CA -0.289 62.876 63.100 0.108 0.000 0.807 92 P CB 1.057 32.796 31.700 0.065 0.000 1.094 93 S N 0.093 115.845 115.700 0.085 0.000 3.544 93 S HA 0.232 4.685 4.470 -0.029 0.000 0.227 93 S C 0.364 175.000 174.600 0.060 0.000 1.387 93 S CA -0.331 57.914 58.200 0.075 0.000 1.182 93 S CB -1.534 61.692 63.200 0.044 0.000 1.243 93 S HN 0.255 nan 8.310 nan 0.000 0.467 94 L N 0.635 121.897 121.223 0.065 0.000 2.319 94 L HA 0.546 4.868 4.340 -0.029 0.000 0.267 94 L C 0.172 177.073 176.870 0.051 0.000 1.011 94 L CA -1.362 53.507 54.840 0.048 0.000 0.818 94 L CB 1.046 43.129 42.059 0.041 0.000 1.316 94 L HN 0.065 nan 8.230 nan 0.000 0.432 95 K N 0.645 121.069 120.400 0.038 0.000 2.401 95 K HA 0.131 4.433 4.320 -0.029 0.000 0.278 95 K C 0.310 176.929 176.600 0.031 0.000 1.018 95 K CA 0.139 56.446 56.287 0.034 0.000 0.981 95 K CB 0.631 33.146 32.500 0.025 0.000 0.933 95 K HN 0.684 nan 8.250 nan 0.000 0.477 96 S N 1.635 117.353 115.700 0.028 0.000 3.711 96 S HA -0.133 4.320 4.470 -0.029 0.000 0.374 96 S C -0.115 174.498 174.600 0.021 0.000 0.969 96 S CA 0.605 58.816 58.200 0.019 0.000 1.198 96 S CB -0.978 62.230 63.200 0.013 0.000 0.903 96 S HN 0.505 nan 8.310 nan 0.000 0.493 97 Q N 0.519 120.336 119.800 0.028 0.000 2.226 97 Q HA 0.676 4.999 4.340 -0.029 0.000 0.256 97 Q C 0.448 176.458 176.000 0.018 0.000 0.962 97 Q CA -0.326 55.495 55.803 0.031 0.000 0.887 97 Q CB 1.261 30.028 28.738 0.049 0.000 1.282 97 Q HN 0.513 nan 8.270 nan 0.000 0.449 98 R N -0.396 120.119 120.500 0.024 0.000 2.584 98 R HA 0.754 5.077 4.340 -0.029 0.000 0.276 98 R C -0.655 175.673 176.300 0.047 0.000 1.046 98 R CA -0.614 55.502 56.100 0.027 0.000 0.906 98 R CB 2.188 32.504 30.300 0.027 0.000 1.215 98 R HN 0.797 nan 8.270 nan 0.000 0.449 99 G N 0.211 109.048 108.800 0.062 0.000 2.684 99 G HA2 0.633 4.576 3.960 -0.029 0.000 0.290 99 G HA3 0.633 4.576 3.960 -0.029 0.000 0.290 99 G C -1.300 173.676 174.900 0.126 0.000 1.425 99 G CA -0.526 44.627 45.100 0.089 0.000 0.822 99 G HN 0.581 nan 8.290 nan 0.000 0.482 100 S N -1.888 113.909 115.700 0.162 0.000 2.588 100 S HA 0.789 5.242 4.470 -0.029 0.000 0.269 100 S C -1.492 173.242 174.600 0.223 0.000 1.157 100 S CA -0.719 57.606 58.200 0.209 0.000 0.824 100 S CB 1.805 65.233 63.200 0.380 0.000 1.126 100 S HN 1.404 nan 8.310 nan 0.000 0.464 101 V N 0.622 120.640 119.914 0.173 0.000 2.623 101 V HA 0.685 4.788 4.120 -0.029 0.000 0.304 101 V C -1.571 174.720 176.094 0.328 0.000 1.054 101 V CA -0.467 61.999 62.300 0.276 0.000 0.882 101 V CB 1.074 32.953 31.823 0.093 0.000 1.002 101 V HN 0.976 nan 8.190 nan 0.000 0.424 102 W N 1.259 122.831 121.300 0.453 0.000 2.950 102 W HA 0.645 5.287 4.660 -0.029 0.000 0.340 102 W C 0.462 176.928 176.519 -0.088 0.000 1.139 102 W CA -0.666 56.796 57.345 0.195 0.000 1.188 102 W CB 1.964 31.413 29.460 -0.018 0.000 1.426 102 W HN 0.685 nan 8.180 nan 0.000 0.531 103 T N -0.881 113.445 114.554 -0.379 0.000 2.930 103 T HA 0.163 4.496 4.350 -0.029 0.000 0.306 103 T C 0.677 175.390 174.700 0.021 0.000 1.045 103 T CA -0.274 61.462 62.100 -0.606 0.000 1.134 103 T CB 1.174 69.720 68.868 -0.535 0.000 0.961 103 T HN 0.522 nan 8.240 nan 0.000 0.545 104 K N 0.890 121.276 120.400 -0.023 0.000 2.366 104 K HA 0.057 4.360 4.320 -0.029 0.000 0.198 104 K C 1.095 177.768 176.600 0.122 0.000 1.044 104 K CA 0.671 57.009 56.287 0.085 0.000 0.973 104 K CB 0.052 32.590 32.500 0.062 0.000 0.767 104 K HN 0.902 nan 8.250 nan 0.000 0.475 105 T N -1.686 112.864 114.554 -0.005 0.000 2.907 105 T HA 0.392 4.724 4.350 -0.029 0.000 0.290 105 T C -0.520 173.958 174.700 -0.369 0.000 1.066 105 T CA -1.107 60.919 62.100 -0.123 0.000 1.012 105 T CB 2.245 71.054 68.868 -0.098 0.000 1.184 105 T HN -0.198 nan 8.240 nan 0.000 0.522 106 K N 0.365 120.472 120.400 -0.487 0.000 2.098 106 K HA 0.693 4.996 4.320 -0.029 0.000 0.261 106 K C -0.381 175.995 176.600 -0.374 0.000 0.987 106 K CA -0.832 55.105 56.287 -0.584 0.000 0.916 106 K CB 1.571 33.764 32.500 -0.511 0.000 1.039 106 K HN 0.819 nan 8.250 nan 0.000 0.455 107 A N 0.943 123.348 122.820 -0.691 0.000 2.324 107 A HA 0.648 4.950 4.320 -0.029 0.000 0.330 107 A C -0.690 176.418 177.584 -0.793 0.000 1.165 107 A CA -0.661 50.681 52.037 -1.159 0.000 0.813 107 A CB 1.239 19.085 19.000 -1.922 0.000 1.197 107 A HN 0.710 nan 8.150 nan 0.000 0.484 108 A N 2.283 124.692 122.820 -0.686 0.000 3.064 108 A HA 0.641 4.943 4.320 -0.029 0.000 0.339 108 A C -1.182 176.407 177.584 0.008 0.000 1.078 108 A CA -0.292 51.604 52.037 -0.235 0.000 0.869 108 A CB -0.410 18.540 19.000 -0.083 0.000 1.067 108 A HN 0.519 nan 8.150 nan 0.000 0.480 109 F N 0.549 120.559 119.950 0.100 0.000 2.426 109 F HA 0.361 4.870 4.527 -0.030 0.000 0.348 109 F C 1.207 177.177 175.800 0.284 0.000 1.124 109 F CA -1.376 56.741 58.000 0.196 0.000 1.008 109 F CB 1.290 40.456 39.000 0.278 0.000 1.139 109 F HN 0.605 nan 8.300 nan 0.000 0.452 110 E N 1.579 122.017 120.200 0.396 0.000 2.153 110 E HA -0.117 4.216 4.350 -0.029 0.000 0.194 110 E C -0.095 176.690 176.600 0.309 0.000 0.988 110 E CA 0.992 57.569 56.400 0.295 0.000 0.811 110 E CB 0.133 29.939 29.700 0.178 0.000 0.746 110 E HN 0.461 nan 8.360 nan 0.000 0.466 111 N N -0.308 118.587 118.700 0.326 0.000 2.264 111 N HA 0.237 4.959 4.740 -0.029 0.000 0.288 111 N C -1.019 174.701 175.510 0.350 0.000 1.094 111 N CA -0.456 52.728 53.050 0.222 0.000 0.817 111 N CB 1.904 40.531 38.487 0.233 0.000 1.604 111 N HN 0.114 nan 8.380 nan 0.000 0.473 112 W N 0.117 121.579 121.300 0.269 0.000 3.005 112 W HA 0.606 5.252 4.660 -0.024 0.000 0.343 112 W C -1.511 175.112 176.519 0.173 0.000 1.243 112 W CA -0.655 56.822 57.345 0.219 0.000 1.186 112 W CB 1.385 31.073 29.460 0.381 0.000 1.453 112 W HN 0.472 nan 8.180 nan 0.000 0.575 113 E N 1.386 121.944 120.200 0.597 0.000 2.321 113 E HA 0.468 4.800 4.350 -0.029 0.000 0.281 113 E C -1.762 175.100 176.600 0.436 0.000 0.910 113 E CA -0.690 55.961 56.400 0.417 0.000 0.770 113 E CB 2.876 32.657 29.700 0.136 0.000 1.225 113 E HN 0.566 nan 8.360 nan 0.000 0.417 114 V N 0.704 120.809 119.914 0.318 0.000 2.555 114 V HA 0.658 4.760 4.120 -0.029 0.000 0.302 114 V C -0.726 175.363 176.094 -0.008 0.000 1.038 114 V CA -0.643 61.698 62.300 0.069 0.000 0.887 114 V CB 1.706 33.417 31.823 -0.187 0.000 0.991 114 V HN 0.725 nan 8.190 nan 0.000 0.434 115 E N 3.255 123.447 120.200 -0.012 0.000 2.114 115 E HA 0.620 4.952 4.350 -0.029 0.000 0.266 115 E C -1.320 175.183 176.600 -0.162 0.000 0.896 115 E CA -0.588 55.809 56.400 -0.003 0.000 0.750 115 E CB 2.246 32.039 29.700 0.154 0.000 1.121 115 E HN 0.686 nan 8.360 nan 0.000 0.413 116 V N 3.106 122.914 119.914 -0.177 0.000 2.409 116 V HA 0.328 4.431 4.120 -0.029 0.000 0.291 116 V C -0.066 176.033 176.094 0.009 0.000 1.020 116 V CA -0.637 61.534 62.300 -0.215 0.000 0.848 116 V CB 1.874 33.495 31.823 -0.338 0.000 0.990 116 V HN 0.634 nan 8.190 nan 0.000 0.430 117 T N 6.640 121.201 114.554 0.011 0.000 2.779 117 T HA 0.775 5.107 4.350 -0.029 0.000 0.280 117 T C -0.623 174.131 174.700 0.089 0.000 0.987 117 T CA -0.176 61.921 62.100 -0.005 0.000 0.966 117 T CB 0.626 69.475 68.868 -0.032 0.000 0.933 117 T HN 0.594 nan 8.240 nan 0.000 0.442 118 F N 0.492 120.381 119.950 -0.103 0.000 2.685 118 F HA 0.839 5.348 4.527 -0.030 0.000 0.315 118 F C -1.087 174.671 175.800 -0.070 0.000 1.126 118 F CA -1.561 56.384 58.000 -0.092 0.000 0.950 118 F CB 1.591 40.494 39.000 -0.162 0.000 1.360 118 F HN 0.263 nan 8.300 nan 0.000 0.469 119 R N 0.935 121.533 120.500 0.164 0.000 2.725 119 R HA 0.761 5.083 4.340 -0.029 0.000 0.277 119 R C -2.081 174.332 176.300 0.189 0.000 0.987 119 R CA -1.286 54.855 56.100 0.068 0.000 0.901 119 R CB 2.774 33.074 30.300 0.001 0.000 1.207 119 R HN 0.600 nan 8.270 nan 0.000 0.463 120 V N 1.975 121.986 119.914 0.162 0.000 2.409 120 V HA 0.390 4.493 4.120 -0.029 0.000 0.290 120 V C -0.628 175.465 176.094 -0.001 0.000 1.017 120 V CA -0.557 61.788 62.300 0.075 0.000 0.841 120 V CB 1.885 33.878 31.823 0.283 0.000 1.003 120 V HN 0.789 nan 8.190 nan 0.000 0.426 121 T N 3.325 117.837 114.554 -0.070 0.000 2.848 121 T HA 0.872 5.205 4.350 -0.029 0.000 0.285 121 T C 0.210 174.881 174.700 -0.049 0.000 0.995 121 T CA -0.349 61.724 62.100 -0.046 0.000 0.970 121 T CB 1.902 70.748 68.868 -0.037 0.000 0.976 121 T HN 1.070 nan 8.240 nan 0.000 0.441 122 G N 1.693 110.478 108.800 -0.025 0.000 2.488 122 G HA2 0.588 4.531 3.960 -0.029 0.000 0.301 122 G HA3 0.588 4.531 3.960 -0.029 0.000 0.301 122 G C -1.412 173.489 174.900 0.003 0.000 1.339 122 G CA -1.142 43.952 45.100 -0.009 0.000 0.803 122 G HN 0.849 nan 8.290 nan 0.000 0.482 123 R N -0.492 120.015 120.500 0.013 0.000 2.500 123 R HA 0.670 4.993 4.340 -0.029 0.000 0.275 123 R C 0.772 177.089 176.300 0.027 0.000 1.051 123 R CA 0.624 56.733 56.100 0.016 0.000 1.088 123 R CB 0.841 31.150 30.300 0.016 0.000 1.063 123 R HN 2.333 nan 8.270 nan 0.000 0.511 124 G N 0.072 108.888 108.800 0.027 0.000 2.692 124 G HA2 -0.328 3.615 3.960 -0.029 0.000 0.248 124 G HA3 -0.328 3.615 3.960 -0.029 0.000 0.248 124 G C 0.405 175.338 174.900 0.054 0.000 1.340 124 G CA 0.353 45.477 45.100 0.040 0.000 0.896 124 G HN 0.960 nan 8.290 nan 0.000 0.570 125 R N -0.597 119.952 120.500 0.081 0.000 2.334 125 R HA 0.650 4.973 4.340 -0.029 0.000 0.216 125 R C 1.341 177.780 176.300 0.233 0.000 0.905 125 R CA 1.660 57.830 56.100 0.117 0.000 1.064 125 R CB -0.650 29.711 30.300 0.101 0.000 1.046 125 R HN 1.732 nan 8.270 nan 0.000 0.508 126 I N -4.624 116.047 120.570 0.168 0.000 2.730 126 I HA 0.933 5.086 4.170 -0.029 0.000 0.298 126 I C 0.045 176.209 176.117 0.078 0.000 1.089 126 I CA -1.413 59.972 61.300 0.141 0.000 1.041 126 I CB 2.700 40.717 38.000 0.029 0.000 1.235 126 I HN 0.060 nan 8.210 nan 0.000 0.423 127 G N 2.735 111.577 108.800 0.071 0.000 2.645 127 G HA2 0.879 4.822 3.960 -0.029 0.000 0.292 127 G HA3 0.879 4.822 3.960 -0.029 0.000 0.292 127 G C -2.008 172.958 174.900 0.111 0.000 1.415 127 G CA -0.443 44.705 45.100 0.081 0.000 0.785 127 G HN 1.180 nan 8.290 nan 0.000 0.483 128 A N -0.784 122.135 122.820 0.165 0.000 2.608 128 A HA 0.691 4.994 4.320 -0.029 0.000 0.292 128 A C -0.498 177.282 177.584 0.327 0.000 1.066 128 A CA -0.240 51.924 52.037 0.212 0.000 0.676 128 A CB 1.415 20.485 19.000 0.116 0.000 1.277 128 A HN 0.392 nan 8.150 nan 0.000 0.413 129 D N -0.184 120.399 120.400 0.304 0.000 2.323 129 D HA 0.440 5.063 4.640 -0.029 0.000 0.218 129 D C 1.077 177.674 176.300 0.493 0.000 0.973 129 D CA 2.013 56.170 54.000 0.261 0.000 0.890 129 D CB 0.660 41.504 40.800 0.074 0.000 1.011 129 D HN 1.458 nan 8.370 nan 0.000 0.499 130 G N -0.430 108.682 108.800 0.520 0.000 2.315 130 G HA2 0.303 4.246 3.960 -0.029 0.000 0.296 130 G HA3 0.303 4.246 3.960 -0.029 0.000 0.296 130 G C -1.857 173.119 174.900 0.127 0.000 1.289 130 G CA -0.444 44.951 45.100 0.492 0.000 0.996 130 G HN 0.311 nan 8.290 nan 0.000 0.487 131 L N -2.982 118.145 121.223 -0.160 0.000 2.359 131 L HA 1.084 5.407 4.340 -0.029 0.000 0.256 131 L C -0.049 176.542 176.870 -0.465 0.000 1.026 131 L CA -0.645 54.019 54.840 -0.295 0.000 0.828 131 L CB 1.731 43.572 42.059 -0.364 0.000 1.406 131 L HN 2.242 nan 8.230 nan 0.000 0.413 132 A N 1.652 124.281 122.820 -0.318 0.000 2.414 132 A HA 0.893 5.196 4.320 -0.029 0.000 0.306 132 A C -0.973 176.377 177.584 -0.390 0.000 1.054 132 A CA -0.444 51.363 52.037 -0.382 0.000 0.724 132 A CB 1.085 19.796 19.000 -0.482 0.000 1.267 132 A HN 0.729 nan 8.150 nan 0.000 0.418 133 I N 0.945 121.282 120.570 -0.387 0.000 2.412 133 I HA 0.503 4.655 4.170 -0.029 0.000 0.296 133 I C -1.090 174.837 176.117 -0.315 0.000 0.987 133 I CA -0.292 60.905 61.300 -0.172 0.000 1.180 133 I CB 1.597 39.606 38.000 0.014 0.000 1.340 133 I HN 0.747 nan 8.210 nan 0.000 0.455 134 W N 5.406 126.735 121.300 0.048 0.000 2.936 134 W HA 0.460 5.104 4.660 -0.027 0.000 0.338 134 W C -1.149 175.445 176.519 0.126 0.000 1.121 134 W CA -0.741 56.609 57.345 0.008 0.000 1.209 134 W CB 1.451 30.810 29.460 -0.168 0.000 1.420 134 W HN 0.255 nan 8.180 nan 0.000 0.516 135 Y N 3.239 123.696 120.300 0.261 0.000 2.349 135 Y HA 0.625 5.158 4.550 -0.028 0.000 0.324 135 Y C -0.493 175.474 175.900 0.113 0.000 1.005 135 Y CA -0.714 57.355 58.100 -0.051 0.000 1.240 135 Y CB 1.052 39.357 38.460 -0.259 0.000 1.117 135 Y HN 0.394 nan 8.280 nan 0.000 0.463 136 T N 0.825 115.146 114.554 -0.388 0.000 2.900 136 T HA 0.265 4.598 4.350 -0.029 0.000 0.303 136 T C 0.556 175.042 174.700 -0.357 0.000 1.142 136 T CA -0.687 61.290 62.100 -0.205 0.000 1.007 136 T CB 1.907 70.839 68.868 0.107 0.000 1.156 136 T HN 0.706 nan 8.240 nan 0.000 0.490 137 E N 1.430 121.488 120.200 -0.236 0.000 2.097 137 E HA -0.157 4.176 4.350 -0.029 0.000 0.196 137 E C 0.178 176.724 176.600 -0.091 0.000 1.000 137 E CA 1.343 57.631 56.400 -0.187 0.000 0.804 137 E CB 0.004 29.639 29.700 -0.109 0.000 0.740 137 E HN 0.698 nan 8.360 nan 0.000 0.454 138 N N 0.100 118.712 118.700 -0.147 0.000 2.482 138 N HA 0.089 4.811 4.740 -0.029 0.000 0.279 138 N C -0.967 174.188 175.510 -0.591 0.000 1.182 138 N CA -0.478 52.411 53.050 -0.268 0.000 0.969 138 N CB 1.006 39.321 38.487 -0.286 0.000 1.201 138 N HN -0.005 nan 8.380 nan 0.000 0.523 139 Q N 0.778 119.982 119.800 -0.993 0.000 2.323 139 Q HA 0.244 4.567 4.340 -0.029 0.000 0.257 139 Q C -0.036 175.112 176.000 -1.419 0.000 1.022 139 Q CA -0.677 54.296 55.803 -1.383 0.000 0.919 139 Q CB 0.250 28.228 28.738 -1.266 0.000 1.220 139 Q HN 0.765 nan 8.270 nan 0.000 0.427 140 G N 3.736 111.032 108.800 -2.506 0.000 2.554 140 G HA2 0.310 4.253 3.960 -0.029 0.000 0.238 140 G HA3 0.310 4.253 3.960 -0.029 0.000 0.238 140 G C -0.484 173.745 174.900 -1.118 0.000 1.259 140 G CA -0.283 43.727 45.100 -1.816 0.000 0.843 140 G HN 0.634 nan 8.290 nan 0.000 0.582 141 L N 0.179 121.062 121.223 -0.565 0.000 2.230 141 L HA 0.403 4.726 4.340 -0.029 0.000 0.255 141 L C 0.151 176.933 176.870 -0.148 0.000 1.039 141 L CA -1.270 53.391 54.840 -0.299 0.000 0.846 141 L CB 1.722 43.631 42.059 -0.249 0.000 1.419 141 L HN 0.647 nan 8.230 nan 0.000 0.435 142 D N -0.002 120.353 120.400 -0.075 0.000 2.382 142 D HA 0.420 5.042 4.640 -0.029 0.000 0.240 142 D C -0.137 176.155 176.300 -0.013 0.000 1.146 142 D CA 0.053 54.043 54.000 -0.017 0.000 0.897 142 D CB 1.858 42.652 40.800 -0.009 0.000 1.197 142 D HN 0.611 nan 8.370 nan 0.000 0.432 143 G N 0.517 109.327 108.800 0.017 0.000 2.340 143 G HA2 0.262 4.205 3.960 -0.029 0.000 0.299 143 G HA3 0.262 4.205 3.960 -0.029 0.000 0.299 143 G C -2.757 172.164 174.900 0.034 0.000 1.291 143 G CA -0.729 44.388 45.100 0.029 0.000 0.841 143 G HN 0.341 nan 8.290 nan 0.000 0.500 144 P HA 0.212 nan 4.420 nan 0.000 0.255 144 P C 0.099 177.377 177.300 -0.036 0.000 1.248 144 P CA 0.190 63.290 63.100 0.000 0.000 0.807 144 P CB 0.572 32.279 31.700 0.013 0.000 1.150 145 V N 1.799 121.739 119.914 0.045 0.000 2.270 145 V HA 0.231 4.334 4.120 -0.029 0.000 0.263 145 V C 0.163 176.272 176.094 0.025 0.000 1.066 145 V CA -0.529 61.776 62.300 0.009 0.000 0.857 145 V CB -1.555 30.452 31.823 0.306 0.000 1.099 145 V HN 0.021 nan 8.190 nan 0.000 0.476 146 F N 3.340 123.218 119.950 -0.119 0.000 3.048 146 F HA -0.223 4.287 4.527 -0.028 0.000 0.269 146 F C 1.643 177.445 175.800 0.003 0.000 0.960 146 F CA 1.181 59.109 58.000 -0.120 0.000 0.909 146 F CB -1.660 37.189 39.000 -0.252 0.000 0.837 146 F HN 0.785 nan 8.300 nan 0.000 0.768 147 G N -1.313 107.537 108.800 0.084 0.000 2.199 147 G HA2 -0.215 3.728 3.960 -0.029 0.000 0.254 147 G HA3 -0.215 3.728 3.960 -0.029 0.000 0.254 147 G C 0.327 175.302 174.900 0.125 0.000 0.982 147 G CA 0.313 45.470 45.100 0.095 0.000 0.632 147 G HN 0.901 nan 8.290 nan 0.000 0.529 148 S N -0.376 115.426 115.700 0.171 0.000 2.704 148 S HA 0.844 5.297 4.470 -0.029 0.000 0.305 148 S C 0.758 175.389 174.600 0.051 0.000 1.107 148 S CA 0.636 58.888 58.200 0.086 0.000 0.993 148 S CB 1.247 64.452 63.200 0.008 0.000 1.110 148 S HN 1.742 nan 8.310 nan 0.000 0.534 149 A N 1.221 124.019 122.820 -0.036 0.000 2.448 149 A HA 0.232 4.534 4.320 -0.029 0.000 0.239 149 A C 0.700 178.413 177.584 0.215 0.000 1.080 149 A CA 0.295 52.355 52.037 0.039 0.000 0.779 149 A CB -0.172 18.808 19.000 -0.034 0.000 1.026 149 A HN 0.894 nan 8.150 nan 0.000 0.499 150 D N -0.181 120.364 120.400 0.241 0.000 2.349 150 D HA 0.070 4.693 4.640 -0.029 0.000 0.224 150 D C 0.224 176.763 176.300 0.398 0.000 1.029 150 D CA 0.686 54.917 54.000 0.385 0.000 0.879 150 D CB -0.266 40.685 40.800 0.252 0.000 0.906 150 D HN 0.448 nan 8.370 nan 0.000 0.528 151 M N -0.233 119.554 119.600 0.311 0.000 2.518 151 M HA 0.583 5.046 4.480 -0.029 0.000 0.300 151 M C -1.674 174.804 176.300 0.297 0.000 1.175 151 M CA -0.974 54.418 55.300 0.153 0.000 0.890 151 M CB 2.639 35.249 32.600 0.017 0.000 1.710 151 M HN 0.154 nan 8.290 nan 0.000 0.453 152 W N 0.676 121.994 121.300 0.030 0.000 3.005 152 W HA 0.630 5.271 4.660 -0.031 0.000 0.343 152 W C -1.958 174.571 176.519 0.018 0.000 1.243 152 W CA -0.770 56.567 57.345 -0.014 0.000 1.186 152 W CB 0.828 30.298 29.460 0.018 0.000 1.453 152 W HN 0.552 nan 8.180 nan 0.000 0.575 153 N N 1.073 119.874 118.700 0.167 0.000 2.626 153 N HA 0.606 5.329 4.740 -0.029 0.000 0.249 153 N C -0.166 175.463 175.510 0.198 0.000 1.021 153 N CA 0.740 53.833 53.050 0.071 0.000 0.886 153 N CB 1.144 39.632 38.487 0.001 0.000 1.149 153 N HN 1.199 nan 8.380 nan 0.000 0.517 154 G N 0.300 109.297 108.800 0.329 0.000 2.366 154 G HA2 0.158 4.101 3.960 -0.029 0.000 0.190 154 G HA3 0.158 4.101 3.960 -0.029 0.000 0.190 154 G C -1.965 173.277 174.900 0.570 0.000 1.299 154 G CA -0.051 45.273 45.100 0.374 0.000 1.056 154 G HN 0.609 nan 8.290 nan 0.000 0.468 155 V N 0.589 120.806 119.914 0.506 0.000 2.735 155 V HA 0.878 4.980 4.120 -0.029 0.000 0.310 155 V C 0.313 176.501 176.094 0.156 0.000 1.061 155 V CA 0.542 63.069 62.300 0.378 0.000 0.913 155 V CB 1.659 33.638 31.823 0.260 0.000 1.005 155 V HN 1.986 nan 8.190 nan 0.000 0.428 156 G N 5.321 113.981 108.800 -0.235 0.000 2.452 156 G HA2 0.703 4.646 3.960 -0.029 0.000 0.324 156 G HA3 0.703 4.646 3.960 -0.029 0.000 0.324 156 G C -1.561 172.729 174.900 -1.017 0.000 1.214 156 G CA -0.582 43.961 45.100 -0.929 0.000 0.947 156 G HN 0.628 nan 8.290 nan 0.000 0.478 157 I N 1.810 121.903 120.570 -0.795 0.000 2.382 157 I HA 0.388 4.540 4.170 -0.029 0.000 0.285 157 I C -1.086 174.723 176.117 -0.513 0.000 1.007 157 I CA -0.499 60.431 61.300 -0.618 0.000 1.142 157 I CB 1.345 39.172 38.000 -0.288 0.000 1.289 157 I HN 0.155 nan 8.210 nan 0.000 0.453 158 F N 5.938 125.510 119.950 -0.630 0.000 2.436 158 F HA 0.515 5.026 4.527 -0.027 0.000 0.340 158 F C -0.323 174.991 175.800 -0.810 0.000 1.113 158 F CA -1.432 56.095 58.000 -0.789 0.000 1.022 158 F CB 0.764 39.334 39.000 -0.716 0.000 1.128 158 F HN 0.152 nan 8.300 nan 0.000 0.466 159 F N 1.844 121.425 119.950 -0.615 0.000 2.311 159 F HA 0.259 4.769 4.527 -0.028 0.000 0.371 159 F C 0.082 175.752 175.800 -0.216 0.000 1.083 159 F CA -1.022 56.640 58.000 -0.564 0.000 1.113 159 F CB 0.702 39.016 39.000 -1.143 0.000 1.349 159 F HN 0.277 nan 8.300 nan 0.000 0.470 160 D N 2.168 122.781 120.400 0.355 0.000 2.373 160 D HA 0.254 4.877 4.640 -0.029 0.000 0.227 160 D C -0.222 176.467 176.300 0.649 0.000 1.091 160 D CA -0.042 54.279 54.000 0.534 0.000 0.840 160 D CB 1.103 42.234 40.800 0.552 0.000 1.060 160 D HN 0.245 nan 8.370 nan 0.000 0.502 161 S N 2.670 118.739 115.700 0.614 0.000 2.572 161 S HA 0.125 4.578 4.470 -0.029 0.000 0.279 161 S C 0.059 174.806 174.600 0.245 0.000 1.341 161 S CA -0.522 57.869 58.200 0.318 0.000 1.043 161 S CB 0.256 63.648 63.200 0.320 0.000 0.887 161 S HN 0.442 nan 8.310 nan 0.000 0.516 162 F N 3.568 123.532 119.950 0.023 0.000 2.533 162 F HA 0.160 4.669 4.527 -0.029 0.000 0.378 162 F C 0.688 176.524 175.800 0.059 0.000 1.070 162 F CA -0.769 57.256 58.000 0.042 0.000 1.172 162 F CB 0.268 39.266 39.000 -0.004 0.000 1.085 162 F HN 0.601 nan 8.300 nan 0.000 0.552 163 D N 2.870 122.933 120.400 -0.562 0.000 2.540 163 D HA 0.130 4.752 4.640 -0.029 0.000 0.229 163 D C 0.261 176.156 176.300 -0.675 0.000 1.250 163 D CA -0.417 53.303 54.000 -0.467 0.000 0.817 163 D CB -0.739 39.971 40.800 -0.150 0.000 1.060 163 D HN 0.493 nan 8.370 nan 0.000 0.508 171 P HA -0.156 nan 4.420 nan 0.000 0.153 171 P C -1.324 176.109 177.300 0.222 0.000 0.939 171 P CA 1.256 64.470 63.100 0.190 0.000 0.935 171 P CB -0.659 31.087 31.700 0.076 0.000 1.317 172 A N 3.167 126.169 122.820 0.303 0.000 2.572 172 A HA 0.810 5.113 4.320 -0.029 0.000 0.295 172 A C -0.785 176.909 177.584 0.184 0.000 1.072 172 A CA -0.686 51.489 52.037 0.231 0.000 0.691 172 A CB 1.516 20.645 19.000 0.214 0.000 1.291 172 A HN 0.284 nan 8.150 nan 0.000 0.404 173 I N 1.597 122.170 120.570 0.004 0.000 2.382 173 I HA 0.528 4.680 4.170 -0.029 0.000 0.286 173 I C -0.765 175.214 176.117 -0.230 0.000 1.002 173 I CA -0.904 60.212 61.300 -0.308 0.000 1.135 173 I CB 1.697 39.436 38.000 -0.435 0.000 1.288 173 I HN 0.403 nan 8.210 nan 0.000 0.448 174 V N 7.772 127.538 119.914 -0.245 0.000 2.656 174 V HA 0.515 4.618 4.120 -0.029 0.000 0.307 174 V C -0.651 175.254 176.094 -0.316 0.000 1.051 174 V CA -0.471 61.746 62.300 -0.140 0.000 0.893 174 V CB 2.499 34.385 31.823 0.104 0.000 0.999 174 V HN 0.388 nan 8.190 nan 0.000 0.426 175 V N 7.080 126.854 119.914 -0.233 0.000 2.370 175 V HA 0.521 4.624 4.120 -0.029 0.000 0.279 175 V C -0.315 175.655 176.094 -0.206 0.000 1.029 175 V CA -0.356 61.784 62.300 -0.266 0.000 0.870 175 V CB 1.496 33.234 31.823 -0.141 0.000 0.984 175 V HN 0.645 nan 8.190 nan 0.000 0.451 176 V N 4.307 124.026 119.914 -0.325 0.000 2.443 176 V HA 0.699 4.802 4.120 -0.029 0.000 0.293 176 V C 0.636 176.809 176.094 0.131 0.000 1.021 176 V CA -0.401 61.840 62.300 -0.099 0.000 0.848 176 V CB 1.690 33.417 31.823 -0.161 0.000 0.998 176 V HN 0.913 nan 8.190 nan 0.000 0.424 177 G N 2.560 111.453 108.800 0.155 0.000 2.451 177 G HA2 0.582 4.525 3.960 -0.029 0.000 0.303 177 G HA3 0.582 4.525 3.960 -0.029 0.000 0.303 177 G C -0.756 174.187 174.900 0.072 0.000 1.166 177 G CA -0.376 44.844 45.100 0.201 0.000 0.884 177 G HN 0.577 nan 8.290 nan 0.000 0.514 178 N N -0.325 118.341 118.700 -0.056 0.000 2.452 178 N HA 0.057 4.779 4.740 -0.029 0.000 0.277 178 N C -0.009 175.362 175.510 -0.232 0.000 1.078 178 N CA -0.693 52.103 53.050 -0.422 0.000 0.947 178 N CB 1.684 39.309 38.487 -1.436 0.000 1.655 178 N HN 0.459 nan 8.380 nan 0.000 0.490 179 N N 2.389 120.992 118.700 -0.162 0.000 2.270 179 N HA 0.172 4.895 4.740 -0.029 0.000 0.198 179 N C 0.902 176.352 175.510 -0.099 0.000 1.117 179 N CA 0.743 53.741 53.050 -0.086 0.000 0.845 179 N CB 0.103 38.562 38.487 -0.046 0.000 0.980 179 N HN 0.803 nan 8.380 nan 0.000 0.486 180 G N -0.014 108.687 108.800 -0.165 0.000 2.176 180 G HA2 -0.236 3.706 3.960 -0.029 0.000 0.232 180 G HA3 -0.236 3.706 3.960 -0.029 0.000 0.232 180 G C 0.712 175.546 174.900 -0.110 0.000 0.986 180 G CA 0.156 45.180 45.100 -0.127 0.000 0.643 180 G HN 0.359 nan 8.290 nan 0.000 0.522 181 Q N -0.395 119.337 119.800 -0.114 0.000 2.352 181 Q HA 0.330 4.652 4.340 -0.029 0.000 0.212 181 Q C 0.988 176.942 176.000 -0.076 0.000 0.888 181 Q CA 0.316 56.073 55.803 -0.077 0.000 0.934 181 Q CB 0.842 29.548 28.738 -0.053 0.000 1.093 181 Q HN 0.556 nan 8.270 nan 0.000 0.523 182 I N 2.295 122.790 120.570 -0.126 0.000 2.331 182 I HA 0.136 4.288 4.170 -0.029 0.000 0.292 182 I C 0.348 176.436 176.117 -0.049 0.000 0.998 182 I CA -0.675 60.577 61.300 -0.080 0.000 1.267 182 I CB 0.824 38.769 38.000 -0.092 0.000 1.386 182 I HN -0.072 nan 8.210 nan 0.000 0.476 183 N N 6.968 125.683 118.700 0.024 0.000 2.521 183 N HA 0.013 4.735 4.740 -0.029 0.000 0.236 183 N C -1.061 174.536 175.510 0.145 0.000 1.067 183 N CA -0.211 52.882 53.050 0.072 0.000 0.939 183 N CB 0.018 38.530 38.487 0.042 0.000 1.201 183 N HN 0.374 nan 8.380 nan 0.000 0.511 184 Y N 2.518 122.877 120.300 0.099 0.000 2.336 184 Y HA 0.267 4.799 4.550 -0.029 0.000 0.335 184 Y C -0.219 175.813 175.900 0.221 0.000 1.046 184 Y CA -0.335 57.886 58.100 0.201 0.000 1.198 184 Y CB 0.683 39.375 38.460 0.387 0.000 1.182 184 Y HN 0.401 nan 8.280 nan 0.000 0.502 185 D N 4.639 124.836 120.400 -0.339 0.000 2.440 185 D HA 0.061 4.684 4.640 -0.029 0.000 0.239 185 D C 0.427 176.400 176.300 -0.546 0.000 1.084 185 D CA -0.269 53.572 54.000 -0.264 0.000 0.843 185 D CB 0.796 41.512 40.800 -0.139 0.000 1.097 185 D HN 0.932 nan 8.370 nan 0.000 0.531 186 H N 3.404 122.221 119.070 -0.421 0.000 2.319 186 H HA -0.173 4.365 4.556 -0.030 0.000 0.299 186 H C 1.842 177.103 175.328 -0.111 0.000 1.092 186 H CA 2.600 58.511 56.048 -0.228 0.000 1.302 186 H CB 0.352 30.140 29.762 0.043 0.000 1.373 186 H HN 0.532 nan 8.280 nan 0.000 0.497 187 Q N -0.301 119.395 119.800 -0.173 0.000 2.050 187 Q HA -0.172 4.151 4.340 -0.029 0.000 0.202 187 Q C 1.511 177.411 176.000 -0.166 0.000 0.980 187 Q CA 1.821 57.530 55.803 -0.156 0.000 0.840 187 Q CB 0.053 28.748 28.738 -0.071 0.000 0.898 187 Q HN 0.501 nan 8.270 nan 0.000 0.424 188 N N 0.282 118.884 118.700 -0.163 0.000 2.333 188 N HA -0.068 4.655 4.740 -0.029 0.000 0.178 188 N C 0.529 175.960 175.510 -0.132 0.000 1.018 188 N CA 1.235 54.211 53.050 -0.124 0.000 0.882 188 N CB 0.165 38.591 38.487 -0.101 0.000 0.984 188 N HN 0.346 nan 8.380 nan 0.000 0.434 189 D N -0.859 119.407 120.400 -0.224 0.000 2.454 189 D HA 0.138 4.760 4.640 -0.029 0.000 0.214 189 D C 1.815 178.121 176.300 0.010 0.000 1.088 189 D CA 0.173 54.091 54.000 -0.138 0.000 0.855 189 D CB -0.174 40.491 40.800 -0.225 0.000 1.025 189 D HN 0.148 nan 8.370 nan 0.000 0.502 190 G N 1.683 110.450 108.800 -0.055 0.000 2.491 190 G HA2 -0.299 3.643 3.960 -0.029 0.000 0.218 190 G HA3 -0.299 3.643 3.960 -0.029 0.000 0.218 190 G C 1.705 176.693 174.900 0.148 0.000 1.180 190 G CA 1.515 46.707 45.100 0.153 0.000 0.774 190 G HN 0.366 nan 8.290 nan 0.000 0.562 191 A N -0.370 122.482 122.820 0.053 0.000 1.933 191 A HA 0.019 4.321 4.320 -0.029 0.000 0.218 191 A C 2.496 180.127 177.584 0.079 0.000 1.175 191 A CA 2.468 54.546 52.037 0.068 0.000 0.628 191 A CB -0.662 18.361 19.000 0.039 0.000 0.814 191 A HN 0.330 nan 8.150 nan 0.000 0.444 192 T N -0.523 114.077 114.554 0.076 0.000 3.035 192 T HA -0.006 4.326 4.350 -0.029 0.000 0.259 192 T C 1.753 176.516 174.700 0.106 0.000 1.078 192 T CA 1.309 63.455 62.100 0.076 0.000 1.132 192 T CB -0.015 68.885 68.868 0.054 0.000 0.900 192 T HN 0.635 nan 8.240 nan 0.000 0.480 193 Q N 0.409 120.307 119.800 0.163 0.000 2.319 193 Q HA 0.430 4.752 4.340 -0.029 0.000 0.209 193 Q C 0.768 176.878 176.000 0.182 0.000 0.884 193 Q CA -0.367 55.551 55.803 0.191 0.000 0.938 193 Q CB 0.435 29.347 28.738 0.291 0.000 1.098 193 Q HN 0.376 nan 8.270 nan 0.000 0.517 194 A N 1.078 124.006 122.820 0.179 0.000 2.567 194 A HA 0.007 4.309 4.320 -0.029 0.000 0.240 194 A C 0.848 178.481 177.584 0.083 0.000 1.053 194 A CA 0.251 52.367 52.037 0.132 0.000 0.755 194 A CB 0.135 19.210 19.000 0.125 0.000 0.978 194 A HN 0.397 nan 8.150 nan 0.000 0.507 195 L N 1.227 122.482 121.223 0.053 0.000 2.270 195 L HA 0.299 4.622 4.340 -0.029 0.000 0.210 195 L C 1.110 178.000 176.870 0.034 0.000 1.104 195 L CA 1.091 55.957 54.840 0.045 0.000 0.804 195 L CB -0.365 41.717 42.059 0.039 0.000 0.937 195 L HN 0.881 nan 8.230 nan 0.000 0.450 196 A N -0.951 121.878 122.820 0.016 0.000 2.583 196 A HA 0.643 4.945 4.320 -0.029 0.000 0.292 196 A C -0.896 176.676 177.584 -0.020 0.000 1.045 196 A CA -0.009 52.033 52.037 0.008 0.000 0.672 196 A CB 1.243 20.245 19.000 0.003 0.000 1.283 196 A HN 0.015 nan 8.150 nan 0.000 0.419 197 S N -1.191 114.498 115.700 -0.019 0.000 2.611 197 S HA 0.823 5.276 4.470 -0.029 0.000 0.268 197 S C -0.400 174.179 174.600 -0.036 0.000 1.156 197 S CA -0.243 57.934 58.200 -0.038 0.000 0.817 197 S CB 0.764 63.974 63.200 0.016 0.000 1.122 197 S HN 2.641 nan 8.310 nan 0.000 0.466 198 c N -0.427 118.148 118.600 -0.040 0.000 3.236 198 c HA 0.900 5.452 4.570 -0.029 0.000 0.312 198 c C -0.962 173.152 174.090 0.040 0.000 1.374 198 c CA -0.548 55.778 56.329 -0.006 0.000 1.455 198 c CB 1.034 43.516 42.510 -0.045 0.000 1.834 198 c HN 0.930 nan 8.230 nan 0.000 0.460 199 Q N 1.592 121.430 119.800 0.063 0.000 2.372 199 Q HA 0.740 5.062 4.340 -0.029 0.000 0.259 199 Q C -0.599 175.462 176.000 0.102 0.000 0.993 199 Q CA -0.399 55.457 55.803 0.089 0.000 0.854 199 Q CB 1.228 30.011 28.738 0.075 0.000 1.231 199 Q HN 0.749 nan 8.270 nan 0.000 0.462 200 R N 0.968 121.556 120.500 0.148 0.000 2.698 200 R HA 0.458 4.780 4.340 -0.029 0.000 0.275 200 R C -1.354 175.043 176.300 0.161 0.000 1.001 200 R CA -0.986 55.218 56.100 0.173 0.000 0.896 200 R CB 1.905 32.347 30.300 0.237 0.000 1.218 200 R HN 0.633 nan 8.270 nan 0.000 0.462 201 D N 1.962 122.403 120.400 0.068 0.000 2.373 201 D HA 0.217 4.839 4.640 -0.029 0.000 0.227 201 D C 0.149 176.400 176.300 -0.082 0.000 1.091 201 D CA -0.565 53.362 54.000 -0.123 0.000 0.840 201 D CB 0.374 41.118 40.800 -0.093 0.000 1.060 201 D HN 0.482 nan 8.370 nan 0.000 0.502 202 F N 1.259 121.292 119.950 0.138 0.000 2.641 202 F HA 0.454 4.963 4.527 -0.030 0.000 0.302 202 F C 0.586 176.413 175.800 0.046 0.000 1.098 202 F CA -0.932 57.125 58.000 0.094 0.000 1.318 202 F CB -0.093 39.070 39.000 0.271 0.000 1.035 202 F HN -0.091 nan 8.300 nan 0.000 0.551 203 R N 1.382 121.803 120.500 -0.133 0.000 2.404 203 R HA 0.229 4.552 4.340 -0.029 0.000 0.291 203 R C 0.112 176.380 176.300 -0.053 0.000 1.025 203 R CA -0.590 55.486 56.100 -0.040 0.000 0.991 203 R CB 0.297 30.544 30.300 -0.088 0.000 1.053 203 R HN 0.128 nan 8.270 nan 0.000 0.479 204 N N 1.234 119.909 118.700 -0.041 0.000 2.735 204 N HA -0.163 4.559 4.740 -0.029 0.000 0.248 204 N C -0.970 174.477 175.510 -0.104 0.000 1.083 204 N CA 1.172 54.185 53.050 -0.061 0.000 0.703 204 N CB -0.573 37.891 38.487 -0.038 0.000 1.005 204 N HN 0.451 nan 8.380 nan 0.000 0.550 205 K N 0.087 120.391 120.400 -0.160 0.000 2.154 205 K HA 0.260 4.563 4.320 -0.029 0.000 0.264 205 K C -1.090 175.355 176.600 -0.258 0.000 1.008 205 K CA -1.502 54.615 56.287 -0.283 0.000 0.937 205 K CB 0.486 32.741 32.500 -0.408 0.000 1.002 205 K HN -0.106 nan 8.250 nan 0.000 0.469 206 P HA -0.107 nan 4.420 nan 0.000 0.216 206 P C -0.359 176.576 177.300 -0.609 0.000 1.150 206 P CA 1.501 64.371 63.100 -0.382 0.000 0.837 206 P CB 0.126 31.652 31.700 -0.291 0.000 0.786 207 Y N -2.758 117.439 120.300 -0.171 0.000 2.602 207 Y HA 0.460 4.993 4.550 -0.029 0.000 0.342 207 Y C -2.202 173.577 175.900 -0.201 0.000 1.029 207 Y CA -3.070 54.939 58.100 -0.152 0.000 1.080 207 Y CB 0.124 38.505 38.460 -0.132 0.000 1.284 207 Y HN -0.343 nan 8.280 nan 0.000 0.485 208 P HA 0.020 nan 4.420 nan 0.000 0.266 208 P C -0.816 176.336 177.300 -0.247 0.000 1.195 208 P CA 0.053 63.067 63.100 -0.144 0.000 0.768 208 P CB 0.455 32.094 31.700 -0.103 0.000 0.838 209 V N 5.086 124.727 119.914 -0.455 0.000 2.649 209 V HA 0.274 4.376 4.120 -0.029 0.000 0.292 209 V C 0.774 176.509 176.094 -0.598 0.000 1.055 209 V CA 0.031 61.980 62.300 -0.586 0.000 1.023 209 V CB 0.551 31.851 31.823 -0.873 0.000 0.992 209 V HN 0.477 nan 8.190 nan 0.000 0.480 210 R N 2.716 123.029 120.500 -0.311 0.000 2.532 210 R HA 0.741 5.064 4.340 -0.029 0.000 0.297 210 R C -0.854 175.538 176.300 0.153 0.000 0.984 210 R CA -0.443 55.602 56.100 -0.092 0.000 0.884 210 R CB 2.051 32.299 30.300 -0.087 0.000 1.182 210 R HN 0.790 nan 8.270 nan 0.000 0.442 211 A N 2.887 125.834 122.820 0.211 0.000 2.318 211 A HA 0.453 4.756 4.320 -0.029 0.000 0.324 211 A C -0.759 176.909 177.584 0.140 0.000 1.170 211 A CA -0.644 51.551 52.037 0.264 0.000 0.810 211 A CB 0.949 20.146 19.000 0.329 0.000 1.198 211 A HN 0.652 nan 8.150 nan 0.000 0.484 212 K N 3.307 123.704 120.400 -0.006 0.000 2.394 212 K HA 0.639 4.942 4.320 -0.029 0.000 0.260 212 K C -1.605 174.933 176.600 -0.103 0.000 0.967 212 K CA -0.292 55.873 56.287 -0.204 0.000 0.855 212 K CB 0.642 32.699 32.500 -0.738 0.000 1.101 212 K HN 0.673 nan 8.250 nan 0.000 0.433 213 I N 3.747 124.322 120.570 0.008 0.000 2.382 213 I HA 0.227 4.379 4.170 -0.029 0.000 0.286 213 I C -0.603 175.583 176.117 0.114 0.000 1.002 213 I CA -0.595 60.757 61.300 0.087 0.000 1.135 213 I CB 2.169 40.289 38.000 0.200 0.000 1.288 213 I HN 0.530 nan 8.210 nan 0.000 0.448 214 T N 5.082 119.621 114.554 -0.024 0.000 2.807 214 T HA 0.333 4.666 4.350 -0.029 0.000 0.279 214 T C -1.141 173.400 174.700 -0.264 0.000 0.993 214 T CA -0.454 61.576 62.100 -0.116 0.000 0.970 214 T CB 1.122 69.927 68.868 -0.106 0.000 0.950 214 T HN 0.275 nan 8.240 nan 0.000 0.441 215 Y N 4.040 123.890 120.300 -0.751 0.000 2.464 215 Y HA 0.582 5.116 4.550 -0.028 0.000 0.326 215 Y C -1.643 174.025 175.900 -0.386 0.000 0.969 215 Y CA -1.496 56.119 58.100 -0.808 0.000 1.270 215 Y CB 0.498 37.975 38.460 -1.639 0.000 1.103 215 Y HN 0.669 nan 8.280 nan 0.000 0.491 216 Y N 4.991 124.875 120.300 -0.693 0.000 2.361 216 Y HA 0.292 4.823 4.550 -0.032 0.000 0.328 216 Y C -0.338 175.281 175.900 -0.468 0.000 1.044 216 Y CA -1.391 56.422 58.100 -0.479 0.000 1.085 216 Y CB 1.223 39.522 38.460 -0.269 0.000 1.194 216 Y HN 0.737 nan 8.280 nan 0.000 0.438 217 Q N 5.754 125.044 119.800 -0.851 0.000 2.451 217 Q HA -0.285 4.037 4.340 -0.029 0.000 0.305 217 Q C 0.079 175.782 176.000 -0.496 0.000 1.345 217 Q CA 0.947 56.349 55.803 -0.669 0.000 0.854 217 Q CB -0.656 27.648 28.738 -0.725 0.000 1.162 217 Q HN 0.782 nan 8.270 nan 0.000 0.440 218 K N -3.704 116.300 120.400 -0.660 0.000 3.472 218 K HA -0.144 4.158 4.320 -0.029 0.000 0.315 218 K C -0.304 176.112 176.600 -0.307 0.000 1.320 218 K CA 1.662 57.670 56.287 -0.465 0.000 0.962 218 K CB -2.103 30.304 32.500 -0.154 0.000 1.251 218 K HN 0.489 nan 8.250 nan 0.000 0.443 219 T N 1.383 115.707 114.554 -0.383 0.000 2.794 219 T HA 0.534 4.867 4.350 -0.029 0.000 0.280 219 T C -0.219 174.415 174.700 -0.110 0.000 0.987 219 T CA -0.675 61.333 62.100 -0.152 0.000 0.993 219 T CB 1.527 70.333 68.868 -0.105 0.000 0.939 219 T HN 0.140 nan 8.240 nan 0.000 0.449 220 L N 4.025 125.277 121.223 0.047 0.000 2.265 220 L HA 0.543 4.865 4.340 -0.029 0.000 0.289 220 L C -0.214 176.671 176.870 0.024 0.000 1.033 220 L CA 0.187 55.067 54.840 0.067 0.000 0.814 220 L CB 1.007 43.142 42.059 0.126 0.000 1.203 220 L HN 0.599 nan 8.230 nan 0.000 0.423 221 T N 4.111 118.663 114.554 -0.002 0.000 2.829 221 T HA 0.628 4.960 4.350 -0.029 0.000 0.280 221 T C -0.843 173.831 174.700 -0.044 0.000 0.999 221 T CA -0.448 61.657 62.100 0.008 0.000 0.983 221 T CB 1.756 70.653 68.868 0.048 0.000 0.968 221 T HN 0.267 nan 8.240 nan 0.000 0.446 222 V N 4.898 124.744 119.914 -0.113 0.000 2.378 222 V HA 0.504 4.607 4.120 -0.029 0.000 0.288 222 V C -0.405 175.583 176.094 -0.178 0.000 1.016 222 V CA -0.748 61.473 62.300 -0.131 0.000 0.840 222 V CB 1.367 33.089 31.823 -0.167 0.000 0.994 222 V HN 0.779 nan 8.190 nan 0.000 0.431 223 M N 5.861 125.400 119.600 -0.102 0.000 2.508 223 M HA 0.653 5.116 4.480 -0.029 0.000 0.327 223 M C -0.970 175.397 176.300 0.113 0.000 1.160 223 M CA -0.543 54.734 55.300 -0.039 0.000 0.980 223 M CB 2.202 34.724 32.600 -0.131 0.000 1.693 223 M HN 0.312 nan 8.290 nan 0.000 0.452 224 I N 2.354 123.063 120.570 0.232 0.000 2.619 224 I HA 0.300 4.453 4.170 -0.029 0.000 0.292 224 I C -0.488 175.782 176.117 0.254 0.000 1.100 224 I CA -0.610 60.862 61.300 0.287 0.000 1.043 224 I CB 2.062 40.186 38.000 0.207 0.000 1.239 224 I HN 0.621 nan 8.210 nan 0.000 0.420 225 N N 5.015 123.791 118.700 0.126 0.000 2.457 225 N HA 0.168 4.890 4.740 -0.029 0.000 0.250 225 N C 0.001 175.482 175.510 -0.048 0.000 0.982 225 N CA 0.042 53.046 53.050 -0.077 0.000 0.941 225 N CB 0.671 38.946 38.487 -0.354 0.000 1.120 225 N HN 0.585 nan 8.380 nan 0.000 0.505 226 N N 2.443 121.155 118.700 0.019 0.000 2.413 226 N HA 0.065 4.787 4.740 -0.029 0.000 0.207 226 N C 0.355 175.718 175.510 -0.246 0.000 1.206 226 N CA 0.354 53.400 53.050 -0.006 0.000 0.832 226 N CB -0.070 38.507 38.487 0.150 0.000 1.037 226 N HN 0.844 nan 8.380 nan 0.000 0.467 227 G N 0.243 108.901 108.800 -0.238 0.000 2.137 227 G HA2 -0.249 3.693 3.960 -0.029 0.000 0.237 227 G HA3 -0.249 3.693 3.960 -0.029 0.000 0.237 227 G C 0.147 174.854 174.900 -0.320 0.000 1.002 227 G CA -0.232 44.680 45.100 -0.312 0.000 0.702 227 G HN 0.388 nan 8.290 nan 0.000 0.515 228 F N 0.448 120.452 119.950 0.089 0.000 2.678 228 F HA 0.485 4.994 4.527 -0.030 0.000 0.305 228 F C 1.305 177.150 175.800 0.075 0.000 1.090 228 F CA 0.619 58.706 58.000 0.146 0.000 1.272 228 F CB 1.250 40.285 39.000 0.059 0.000 1.060 228 F HN 0.229 nan 8.300 nan 0.000 0.576 229 T N 0.662 115.200 114.554 -0.026 0.000 2.916 229 T HA 0.304 4.636 4.350 -0.029 0.000 0.305 229 T C -2.213 172.095 174.700 -0.653 0.000 1.119 229 T CA -1.851 60.002 62.100 -0.413 0.000 1.008 229 T CB 2.060 70.802 68.868 -0.210 0.000 1.129 229 T HN -0.244 nan 8.240 nan 0.000 0.480 230 P HA 0.099 nan 4.420 nan 0.000 0.236 230 P C 0.128 177.245 177.300 -0.304 0.000 1.177 230 P CA 0.111 62.867 63.100 -0.575 0.000 0.773 230 P CB -0.017 31.372 31.700 -0.519 0.000 0.878 231 D N 2.254 122.480 120.400 -0.291 0.000 2.389 231 D HA -0.066 4.557 4.640 -0.029 0.000 0.263 231 D C 1.509 177.670 176.300 -0.232 0.000 1.255 231 D CA 0.083 53.954 54.000 -0.215 0.000 0.914 231 D CB 0.746 41.432 40.800 -0.190 0.000 1.116 231 D HN -0.002 nan 8.370 nan 0.000 0.502 232 K N 3.034 123.324 120.400 -0.183 0.000 2.519 232 K HA -0.109 4.194 4.320 -0.029 0.000 0.196 232 K C -0.068 176.397 176.600 -0.225 0.000 1.041 232 K CA 0.713 56.893 56.287 -0.178 0.000 0.954 232 K CB 0.115 32.560 32.500 -0.091 0.000 0.774 232 K HN 0.276 nan 8.250 nan 0.000 0.480 233 N N 1.020 119.585 118.700 -0.225 0.000 2.170 233 N HA -0.012 4.711 4.740 -0.029 0.000 0.222 233 N C -0.903 174.490 175.510 -0.196 0.000 1.218 233 N CA -0.142 52.824 53.050 -0.140 0.000 0.889 233 N CB 0.551 39.022 38.487 -0.027 0.000 1.083 233 N HN 0.173 nan 8.380 nan 0.000 0.520 234 D N 0.789 120.979 120.400 -0.349 0.000 2.468 234 D HA 0.108 4.730 4.640 -0.029 0.000 0.218 234 D C -0.895 175.229 176.300 -0.292 0.000 1.155 234 D CA -0.092 53.776 54.000 -0.221 0.000 0.924 234 D CB -0.227 40.472 40.800 -0.167 0.000 1.029 234 D HN 0.003 nan 8.370 nan 0.000 0.515 235 Y N 1.084 121.382 120.300 -0.003 0.000 2.487 235 Y HA 0.434 4.966 4.550 -0.029 0.000 0.337 235 Y C 0.769 176.695 175.900 0.043 0.000 1.076 235 Y CA -0.826 57.284 58.100 0.017 0.000 1.115 235 Y CB 1.591 40.057 38.460 0.011 0.000 1.235 235 Y HN 0.153 nan 8.280 nan 0.000 0.468 236 E N 1.442 121.790 120.200 0.246 0.000 2.277 236 E HA 0.242 4.574 4.350 -0.029 0.000 0.266 236 E C -1.599 175.126 176.600 0.207 0.000 0.901 236 E CA -1.132 55.387 56.400 0.198 0.000 0.782 236 E CB 2.439 32.231 29.700 0.153 0.000 1.228 236 E HN 0.444 nan 8.360 nan 0.000 0.424 237 F N 1.497 121.488 119.950 0.070 0.000 2.538 237 F HA 0.036 4.561 4.527 -0.002 0.000 0.371 237 F C 0.757 176.588 175.800 0.053 0.000 1.087 237 F CA -0.006 58.022 58.000 0.046 0.000 1.250 237 F CB 0.709 39.725 39.000 0.027 0.000 1.110 237 F HN 0.544 nan 8.300 nan 0.000 0.570 238 c N 5.076 123.191 118.600 -0.810 0.000 2.426 238 c HA 0.844 5.396 4.570 -0.029 0.000 0.318 238 c C 0.481 173.986 174.090 -0.975 0.000 1.451 238 c CA 0.702 56.655 56.329 -0.626 0.000 2.090 238 c CB -0.681 41.643 42.510 -0.309 0.000 2.151 238 c HN 1.062 nan 8.230 nan 0.000 0.608 239 A N 0.541 122.683 122.820 -1.130 0.000 2.608 239 A HA 0.698 5.000 4.320 -0.029 0.000 0.292 239 A C -1.601 175.811 177.584 -0.285 0.000 1.066 239 A CA -0.419 51.270 52.037 -0.580 0.000 0.676 239 A CB 0.902 19.749 19.000 -0.255 0.000 1.277 239 A HN 0.700 nan 8.150 nan 0.000 0.413 240 K N -0.244 120.196 120.400 0.067 0.000 2.532 240 K HA 0.794 5.096 4.320 -0.029 0.000 0.265 240 K C -1.838 174.815 176.600 0.088 0.000 0.948 240 K CA -0.833 55.528 56.287 0.124 0.000 0.842 240 K CB 2.287 34.947 32.500 0.266 0.000 1.392 240 K HN 0.555 nan 8.250 nan 0.000 0.436 241 V N 1.895 121.847 119.914 0.063 0.000 2.443 241 V HA 0.271 4.374 4.120 -0.029 0.000 0.293 241 V C -0.600 175.527 176.094 0.054 0.000 1.021 241 V CA -0.768 61.567 62.300 0.058 0.000 0.848 241 V CB 1.344 33.200 31.823 0.055 0.000 0.998 241 V HN 0.809 nan 8.190 nan 0.000 0.424 242 E N 3.531 123.756 120.200 0.042 0.000 2.319 242 E HA 0.328 4.660 4.350 -0.029 0.000 0.268 242 E C 0.016 176.634 176.600 0.030 0.000 1.050 242 E CA -0.434 55.978 56.400 0.020 0.000 0.878 242 E CB 0.403 30.108 29.700 0.008 0.000 1.066 242 E HN 0.711 nan 8.360 nan 0.000 0.406 243 N N 1.187 119.896 118.700 0.014 0.000 2.727 243 N HA -0.237 4.485 4.740 -0.029 0.000 0.249 243 N C -0.606 174.951 175.510 0.078 0.000 1.048 243 N CA 0.654 53.723 53.050 0.032 0.000 0.714 243 N CB -1.135 37.365 38.487 0.022 0.000 0.959 243 N HN 0.480 nan 8.380 nan 0.000 0.544 244 M N 0.652 120.331 119.600 0.131 0.000 2.184 244 M HA 0.236 4.698 4.480 -0.029 0.000 0.351 244 M C -0.099 176.328 176.300 0.210 0.000 1.395 244 M CA -0.167 55.238 55.300 0.176 0.000 1.117 244 M CB 1.053 33.793 32.600 0.233 0.000 1.708 244 M HN 0.055 nan 8.290 nan 0.000 0.468 245 V N 8.304 128.300 119.914 0.136 0.000 2.439 245 V HA 0.700 4.802 4.120 -0.029 0.000 0.282 245 V C -0.512 175.639 176.094 0.095 0.000 1.039 245 V CA -0.461 61.913 62.300 0.124 0.000 0.913 245 V CB 0.717 32.593 31.823 0.090 0.000 0.983 245 V HN 0.882 nan 8.190 nan 0.000 0.460 246 I N 4.648 125.262 120.570 0.074 0.000 3.074 246 I HA 0.721 4.873 4.170 -0.029 0.000 0.310 246 I C -2.600 173.607 176.117 0.151 0.000 1.153 246 I CA -2.510 58.856 61.300 0.110 0.000 0.993 246 I CB 2.103 40.160 38.000 0.094 0.000 1.237 246 I HN 0.381 nan 8.210 nan 0.000 0.443 247 P HA 0.035 nan 4.420 nan 0.000 0.267 247 P C 0.779 178.186 177.300 0.178 0.000 1.200 247 P CA 0.022 63.188 63.100 0.110 0.000 0.772 247 P CB 0.673 32.371 31.700 -0.004 0.000 0.855 248 T N -0.997 113.623 114.554 0.109 0.000 2.915 248 T HA -0.093 4.240 4.350 -0.029 0.000 0.269 248 T C 0.699 175.458 174.700 0.098 0.000 1.071 248 T CA 0.939 63.109 62.100 0.117 0.000 1.132 248 T CB -0.145 68.767 68.868 0.074 0.000 0.878 248 T HN 0.517 nan 8.240 nan 0.000 0.479 249 Q N -0.012 119.804 119.800 0.028 0.000 2.394 249 Q HA 0.682 5.004 4.340 -0.029 0.000 0.273 249 Q C -0.641 175.239 176.000 -0.200 0.000 1.089 249 Q CA -1.073 54.682 55.803 -0.079 0.000 0.812 249 Q CB 2.571 31.234 28.738 -0.126 0.000 1.353 249 Q HN 0.494 nan 8.270 nan 0.000 0.438 250 G N 0.611 109.182 108.800 -0.382 0.000 2.523 250 G HA2 0.360 4.303 3.960 -0.029 0.000 0.291 250 G HA3 0.360 4.303 3.960 -0.029 0.000 0.291 250 G C -1.911 172.568 174.900 -0.701 0.000 1.450 250 G CA -0.740 43.950 45.100 -0.683 0.000 0.790 250 G HN 0.529 nan 8.290 nan 0.000 0.496 251 H N -0.706 118.067 119.070 -0.494 0.000 2.481 251 H HA 0.608 5.147 4.556 -0.029 0.000 0.339 251 H C -0.514 174.633 175.328 -0.301 0.000 1.131 251 H CA 0.246 56.141 56.048 -0.256 0.000 1.301 251 H CB 1.074 30.836 29.762 0.000 0.000 1.476 251 H HN 0.304 nan 8.280 nan 0.000 0.529 252 F N 0.573 120.537 119.950 0.025 0.000 2.397 252 F HA 0.583 5.091 4.527 -0.030 0.000 0.331 252 F C 1.023 176.671 175.800 -0.254 0.000 1.090 252 F CA -0.053 57.918 58.000 -0.048 0.000 1.065 252 F CB 1.650 40.585 39.000 -0.109 0.000 1.184 252 F HN 0.627 nan 8.300 nan 0.000 0.499 253 G N 1.703 110.365 108.800 -0.230 0.000 2.684 253 G HA2 0.674 4.616 3.960 -0.029 0.000 0.290 253 G HA3 0.674 4.616 3.960 -0.029 0.000 0.290 253 G C -2.219 172.552 174.900 -0.214 0.000 1.425 253 G CA -0.687 43.904 45.100 -0.849 0.000 0.822 253 G HN 0.711 nan 8.290 nan 0.000 0.482 254 I N 0.476 120.923 120.570 -0.204 0.000 2.692 254 I HA 0.677 4.830 4.170 -0.029 0.000 0.293 254 I C -0.491 175.664 176.117 0.063 0.000 1.200 254 I CA -0.593 60.754 61.300 0.078 0.000 1.036 254 I CB 2.189 40.306 38.000 0.195 0.000 1.258 254 I HN 0.832 nan 8.210 nan 0.000 0.421 255 S N 5.537 121.343 115.700 0.177 0.000 2.627 255 S HA 1.014 5.466 4.470 -0.029 0.000 0.283 255 S C -0.938 173.723 174.600 0.102 0.000 1.127 255 S CA -0.410 57.913 58.200 0.204 0.000 0.863 255 S CB 2.132 65.569 63.200 0.394 0.000 1.121 255 S HN 1.076 nan 8.310 nan 0.000 0.479 256 A N 0.208 123.060 122.820 0.054 0.000 2.602 256 A HA 1.040 5.343 4.320 -0.029 0.000 0.290 256 A C -0.757 176.769 177.584 -0.098 0.000 1.114 256 A CA -0.520 51.462 52.037 -0.092 0.000 0.683 256 A CB 0.982 19.832 19.000 -0.250 0.000 1.281 256 A HN 2.240 nan 8.150 nan 0.000 0.416 257 A N -0.434 122.256 122.820 -0.216 0.000 2.610 257 A HA 0.963 5.266 4.320 -0.029 0.000 0.291 257 A C -0.311 177.204 177.584 -0.115 0.000 1.086 257 A CA 0.169 52.136 52.037 -0.118 0.000 0.677 257 A CB 1.061 20.025 19.000 -0.061 0.000 1.278 257 A HN 2.324 nan 8.150 nan 0.000 0.414 258 T N -1.981 112.571 114.554 -0.002 0.000 2.887 258 T HA 0.868 5.200 4.350 -0.029 0.000 0.292 258 T C 0.358 175.081 174.700 0.037 0.000 1.087 258 T CA 0.093 62.237 62.100 0.072 0.000 1.009 258 T CB 1.627 70.566 68.868 0.119 0.000 1.203 258 T HN 1.853 nan 8.240 nan 0.000 0.518 259 G N -0.279 108.549 108.800 0.046 0.000 3.392 259 G HA2 0.560 4.503 3.960 -0.029 0.000 0.185 259 G HA3 0.560 4.503 3.960 -0.029 0.000 0.185 259 G C 1.031 175.948 174.900 0.027 0.000 1.206 259 G CA 0.029 45.143 45.100 0.023 0.000 0.776 259 G HN 1.038 nan 8.290 nan 0.000 0.697 260 G N -0.266 108.545 108.800 0.020 0.000 2.394 260 G HA2 0.144 4.087 3.960 -0.029 0.000 0.215 260 G HA3 0.144 4.087 3.960 -0.029 0.000 0.215 260 G C 0.771 175.687 174.900 0.026 0.000 1.165 260 G CA 0.219 45.330 45.100 0.018 0.000 0.784 260 G HN 0.327 nan 8.290 nan 0.000 0.535 261 L N 0.813 122.054 121.223 0.031 0.000 2.375 261 L HA 0.613 4.936 4.340 -0.029 0.000 0.271 261 L C 0.007 176.920 176.870 0.071 0.000 1.107 261 L CA -0.637 54.229 54.840 0.042 0.000 0.806 261 L CB 1.708 43.788 42.059 0.035 0.000 1.146 261 L HN 0.150 nan 8.230 nan 0.000 0.447 262 A N 2.104 124.971 122.820 0.079 0.000 2.466 262 A HA 0.560 4.863 4.320 -0.029 0.000 0.284 262 A C -1.453 176.190 177.584 0.098 0.000 1.049 262 A CA -0.775 51.330 52.037 0.112 0.000 0.760 262 A CB 1.000 20.054 19.000 0.090 0.000 1.274 262 A HN 0.607 nan 8.150 nan 0.000 0.412 263 D N 0.992 121.465 120.400 0.123 0.000 2.326 263 D HA 0.364 4.987 4.640 -0.029 0.000 0.248 263 D C -0.858 175.409 176.300 -0.054 0.000 1.001 263 D CA -0.140 53.841 54.000 -0.032 0.000 0.961 263 D CB 1.323 42.004 40.800 -0.200 0.000 1.183 263 D HN 0.495 nan 8.370 nan 0.000 0.502 264 D N 0.480 120.824 120.400 -0.093 0.000 2.277 264 D HA 0.168 4.791 4.640 -0.029 0.000 0.249 264 D C -0.440 175.770 176.300 -0.151 0.000 1.134 264 D CA 0.099 54.083 54.000 -0.026 0.000 0.863 264 D CB 0.581 41.380 40.800 -0.001 0.000 1.143 264 D HN 0.225 nan 8.370 nan 0.000 0.458 265 H N 1.356 120.472 119.070 0.077 0.000 2.595 265 H HA 0.302 4.840 4.556 -0.029 0.000 0.313 265 H C -0.658 174.708 175.328 0.063 0.000 1.023 265 H CA -0.560 55.537 56.048 0.081 0.000 1.218 265 H CB 0.946 30.745 29.762 0.062 0.000 1.403 265 H HN 0.097 nan 8.280 nan 0.000 0.477 266 D N 2.377 122.870 120.400 0.156 0.000 2.362 266 D HA 0.238 4.861 4.640 -0.029 0.000 0.247 266 D C -0.577 175.815 176.300 0.154 0.000 1.050 266 D CA -0.559 53.512 54.000 0.118 0.000 0.839 266 D CB 3.150 43.996 40.800 0.077 0.000 1.283 266 D HN 0.255 nan 8.370 nan 0.000 0.477 267 V N 3.640 123.640 119.914 0.143 0.000 2.357 267 V HA 0.125 4.228 4.120 -0.029 0.000 0.284 267 V C 0.400 176.620 176.094 0.209 0.000 1.018 267 V CA -0.348 62.071 62.300 0.199 0.000 0.841 267 V CB 1.105 33.078 31.823 0.249 0.000 0.991 267 V HN 0.419 nan 8.190 nan 0.000 0.437 268 L N 5.375 126.692 121.223 0.157 0.000 2.162 268 L HA 0.296 4.619 4.340 -0.029 0.000 0.205 268 L C 1.002 177.962 176.870 0.150 0.000 1.086 268 L CA 1.519 56.431 54.840 0.120 0.000 0.778 268 L CB -0.254 41.836 42.059 0.051 0.000 0.928 268 L HN 0.910 nan 8.230 nan 0.000 0.446 269 S N -2.375 113.369 115.700 0.073 0.000 2.547 269 S HA 0.555 5.007 4.470 -0.029 0.000 0.270 269 S C -1.229 173.192 174.600 -0.298 0.000 1.150 269 S CA -0.716 57.425 58.200 -0.098 0.000 0.850 269 S CB 1.674 64.852 63.200 -0.035 0.000 1.118 269 S HN -0.087 nan 8.310 nan 0.000 0.461 270 F N 2.023 121.465 119.950 -0.846 0.000 2.659 270 F HA 0.635 5.145 4.527 -0.028 0.000 0.342 270 F C -1.655 173.945 175.800 -0.333 0.000 1.168 270 F CA -0.975 56.636 58.000 -0.648 0.000 1.003 270 F CB 0.958 39.302 39.000 -1.094 0.000 1.267 270 F HN 0.671 nan 8.300 nan 0.000 0.463 271 L N 5.742 126.978 121.223 0.023 0.000 2.325 271 L HA 0.537 4.859 4.340 -0.029 0.000 0.281 271 L C -0.266 176.630 176.870 0.044 0.000 1.004 271 L CA -0.525 54.401 54.840 0.144 0.000 0.823 271 L CB 1.999 44.169 42.059 0.184 0.000 1.236 271 L HN 0.461 nan 8.230 nan 0.000 0.415 272 T N 2.819 117.322 114.554 -0.086 0.000 2.824 272 T HA 0.660 4.992 4.350 -0.029 0.000 0.280 272 T C -0.703 173.726 174.700 -0.452 0.000 0.995 272 T CA -0.220 61.775 62.100 -0.174 0.000 1.009 272 T CB 0.850 69.612 68.868 -0.178 0.000 0.955 272 T HN 0.102 nan 8.240 nan 0.000 0.452 273 F N 1.524 121.503 119.950 0.047 0.000 2.540 273 F HA 0.460 4.970 4.527 -0.028 0.000 0.317 273 F C 0.366 176.111 175.800 -0.093 0.000 1.104 273 F CA -1.123 56.880 58.000 0.005 0.000 0.913 273 F CB 1.945 40.971 39.000 0.044 0.000 1.170 273 F HN 0.374 nan 8.300 nan 0.000 0.450 274 Q N 3.368 123.079 119.800 -0.150 0.000 2.256 274 Q HA 0.577 4.899 4.340 -0.029 0.000 0.254 274 Q C -1.507 174.484 176.000 -0.014 0.000 0.916 274 Q CA -0.436 55.154 55.803 -0.355 0.000 0.932 274 Q CB 1.051 29.285 28.738 -0.840 0.000 1.207 274 Q HN 0.731 nan 8.270 nan 0.000 0.426 275 L N 3.004 124.265 121.223 0.063 0.000 2.322 275 L HA 0.540 4.863 4.340 -0.029 0.000 0.279 275 L C -0.229 176.717 176.870 0.127 0.000 1.036 275 L CA -0.522 54.363 54.840 0.075 0.000 0.807 275 L CB 2.125 44.189 42.059 0.008 0.000 1.226 275 L HN 0.693 nan 8.230 nan 0.000 0.433 276 T N 1.834 116.474 114.554 0.143 0.000 2.924 276 T HA 0.684 5.016 4.350 -0.029 0.000 0.291 276 T C -1.010 173.790 174.700 0.167 0.000 1.045 276 T CA -0.571 61.610 62.100 0.135 0.000 1.015 276 T CB 2.131 71.034 68.868 0.057 0.000 1.103 276 T HN 0.728 nan 8.240 nan 0.000 0.496 277 E N 0.000 120.286 120.200 0.143 0.000 2.725 277 E HA 0.000 4.333 4.350 -0.029 0.000 0.291 277 E CA 0.000 56.468 56.400 0.112 0.000 0.976 277 E CB 0.000 29.783 29.700 0.138 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440