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 2f1n_1_A DATA FIRST_RESID -1 DATA SEQUENCE GTDLTDFRVA TWNLQGASAT TESKWNINVR QLISGENAVD ILAVQEAGSP DATA SEQUENCE PSTAVDTGRV IPSPGIPVRE LIWNLSTNSR PQQVYIYFSA VDALGGRVNL DATA SEQUENCE ALVSNRRADE VFVLSPVRQG GRPLLGIRIG NDAFFTAHAI AMRNNDAPAL DATA SEQUENCE VEEVYNFFRD SRDPVHQALN WMILGDFNRE PADLEMNLTV PVRRASEIIS DATA SEQUENCE PAAATQTSQR TLDYAVAGNS VAFRPSPLQA GIVYGARRTQ ISSDHFPVGV DATA SEQUENCE SRR 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 -1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 -1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 0 T N 0.532 115.064 114.554 -0.036 0.000 3.247 0 T HA -0.138 4.197 4.350 -0.024 0.000 0.434 0 T C 0.194 174.906 174.700 0.020 0.000 0.770 0 T CA 1.439 63.526 62.100 -0.022 0.000 2.236 0 T CB -0.808 68.047 68.868 -0.021 0.000 1.678 0 T HN 0.640 nan 8.240 nan 0.000 0.645 1 D N 0.274 120.696 120.400 0.036 0.000 3.105 1 D HA 0.237 4.862 4.640 -0.024 0.000 0.291 1 D C 2.285 178.716 176.300 0.219 0.000 1.218 1 D CA 0.169 54.235 54.000 0.110 0.000 1.029 1 D CB -0.123 40.718 40.800 0.067 0.000 1.207 1 D HN 0.455 nan 8.370 nan 0.000 0.437 2 L N 1.482 122.803 121.223 0.162 0.000 2.187 2 L HA -0.136 4.190 4.340 -0.024 0.000 0.213 2 L C 2.311 179.379 176.870 0.330 0.000 1.100 2 L CA 1.573 56.560 54.840 0.246 0.000 0.765 2 L CB -0.816 41.310 42.059 0.112 0.000 0.904 2 L HN 0.164 nan 8.230 nan 0.000 0.437 3 T N -4.866 109.809 114.554 0.202 0.000 3.098 3 T HA -0.134 4.201 4.350 -0.024 0.000 0.266 3 T C 1.216 176.002 174.700 0.143 0.000 1.145 3 T CA 1.057 63.248 62.100 0.152 0.000 1.092 3 T CB -0.291 68.624 68.868 0.078 0.000 0.908 3 T HN 0.201 nan 8.240 nan 0.000 0.526 4 D N 0.195 120.701 120.400 0.177 0.000 2.277 4 D HA 0.201 4.827 4.640 -0.024 0.000 0.208 4 D C -0.209 176.029 176.300 -0.104 0.000 0.962 4 D CA 0.343 54.337 54.000 -0.010 0.000 0.865 4 D CB -0.086 40.633 40.800 -0.135 0.000 0.939 4 D HN 0.457 nan 8.370 nan 0.000 0.510 5 F N 0.473 120.469 119.950 0.076 0.000 2.422 5 F HA 0.422 4.936 4.527 -0.022 0.000 0.333 5 F C 0.856 176.677 175.800 0.036 0.000 1.095 5 F CA -0.850 57.179 58.000 0.050 0.000 1.038 5 F CB 1.124 40.168 39.000 0.074 0.000 1.156 5 F HN -0.544 nan 8.300 nan 0.000 0.483 6 R N 2.224 122.825 120.500 0.167 0.000 2.255 6 R HA 0.647 4.973 4.340 -0.024 0.000 0.326 6 R C -0.898 175.461 176.300 0.097 0.000 0.986 6 R CA -0.683 55.482 56.100 0.108 0.000 0.847 6 R CB 1.495 31.824 30.300 0.048 0.000 1.111 6 R HN 0.583 nan 8.270 nan 0.000 0.452 7 V N -0.739 119.228 119.914 0.089 0.000 3.126 7 V HA 1.034 5.139 4.120 -0.024 0.000 0.314 7 V C -0.662 175.469 176.094 0.061 0.000 1.138 7 V CA -0.860 61.468 62.300 0.047 0.000 1.034 7 V CB 2.012 33.853 31.823 0.030 0.000 1.075 7 V HN 0.852 nan 8.190 nan 0.000 0.442 8 A N 0.516 123.372 122.820 0.060 0.000 2.599 8 A HA 0.896 5.201 4.320 -0.024 0.000 0.290 8 A C -0.575 177.067 177.584 0.097 0.000 1.101 8 A CA -0.014 52.065 52.037 0.070 0.000 0.674 8 A CB 1.543 20.555 19.000 0.021 0.000 1.277 8 A HN 1.749 nan 8.150 nan 0.000 0.419 9 T N -0.408 114.216 114.554 0.116 0.000 2.912 9 T HA 0.604 4.940 4.350 -0.024 0.000 0.299 9 T C -2.333 172.496 174.700 0.215 0.000 1.052 9 T CA -0.079 62.097 62.100 0.126 0.000 0.996 9 T CB 1.064 69.986 68.868 0.090 0.000 1.070 9 T HN 1.277 nan 8.240 nan 0.000 0.465 10 W N 5.599 126.859 121.300 -0.068 0.000 3.211 10 W HA 0.517 5.163 4.660 -0.022 0.000 0.335 10 W C -1.432 174.989 176.519 -0.164 0.000 1.113 10 W CA -1.190 56.109 57.345 -0.077 0.000 1.235 10 W CB 1.276 30.704 29.460 -0.054 0.000 1.365 10 W HN 0.599 nan 8.180 nan 0.000 0.476 11 N N 5.309 123.797 118.700 -0.353 0.000 2.437 11 N HA 0.126 4.851 4.740 -0.024 0.000 0.243 11 N C 0.338 175.286 175.510 -0.936 0.000 1.041 11 N CA -0.160 52.493 53.050 -0.661 0.000 0.940 11 N CB 0.950 38.916 38.487 -0.867 0.000 1.133 11 N HN 0.539 nan 8.380 nan 0.000 0.506 12 L N 1.302 121.891 121.223 -1.056 0.000 2.592 12 L HA 0.364 4.689 4.340 -0.024 0.000 0.227 12 L C 0.496 177.009 176.870 -0.595 0.000 1.127 12 L CA 0.234 54.295 54.840 -1.299 0.000 0.884 12 L CB -0.710 40.379 42.059 -1.618 0.000 1.065 12 L HN 0.508 nan 8.230 nan 0.000 0.457 13 Q N 0.651 120.205 119.800 -0.409 0.000 2.452 13 Q HA -0.157 4.168 4.340 -0.024 0.000 0.318 13 Q C 0.526 176.442 176.000 -0.140 0.000 1.386 13 Q CA 0.619 56.300 55.803 -0.204 0.000 0.872 13 Q CB -1.849 26.826 28.738 -0.105 0.000 1.151 13 Q HN 0.815 nan 8.270 nan 0.000 0.417 14 G N -0.605 108.112 108.800 -0.138 0.000 2.491 14 G HA2 0.816 4.762 3.960 -0.024 0.000 0.327 14 G HA3 0.816 4.762 3.960 -0.024 0.000 0.327 14 G C -0.859 174.040 174.900 -0.002 0.000 1.189 14 G CA 0.109 45.177 45.100 -0.054 0.000 0.956 14 G HN 0.395 nan 8.290 nan 0.000 0.491 15 A N -0.509 122.328 122.820 0.028 0.000 2.475 15 A HA 0.630 4.935 4.320 -0.024 0.000 0.301 15 A C 1.090 178.701 177.584 0.045 0.000 1.059 15 A CA 0.271 52.327 52.037 0.032 0.000 0.710 15 A CB 1.396 20.407 19.000 0.019 0.000 1.288 15 A HN 1.319 nan 8.150 nan 0.000 0.408 16 S N 1.029 116.753 115.700 0.041 0.000 2.400 16 S HA -0.131 4.325 4.470 -0.024 0.000 0.232 16 S C 1.663 176.261 174.600 -0.004 0.000 1.025 16 S CA 1.578 59.793 58.200 0.024 0.000 0.993 16 S CB -0.375 62.834 63.200 0.016 0.000 0.808 16 S HN 1.517 nan 8.310 nan 0.000 0.478 17 A N 0.380 123.201 122.820 0.001 0.000 2.169 17 A HA 0.241 4.547 4.320 -0.024 0.000 0.212 17 A C 1.870 179.455 177.584 0.002 0.000 1.153 17 A CA 1.263 53.296 52.037 -0.007 0.000 0.756 17 A CB -0.264 18.734 19.000 -0.004 0.000 0.813 17 A HN 0.498 nan 8.150 nan 0.000 0.471 18 T N -0.926 113.639 114.554 0.019 0.000 3.460 18 T HA 0.130 4.466 4.350 -0.024 0.000 0.304 18 T C 0.635 175.369 174.700 0.058 0.000 0.991 18 T CA 0.622 62.741 62.100 0.030 0.000 0.975 18 T CB -0.601 68.283 68.868 0.027 0.000 1.196 18 T HN 0.300 nan 8.240 nan 0.000 0.490 19 T N -0.447 114.156 114.554 0.081 0.000 3.144 19 T HA 0.209 4.544 4.350 -0.024 0.000 0.249 19 T C 1.421 176.249 174.700 0.214 0.000 1.089 19 T CA -0.063 62.138 62.100 0.168 0.000 0.989 19 T CB 0.146 69.196 68.868 0.303 0.000 0.992 19 T HN 0.440 nan 8.240 nan 0.000 0.540 20 E N 1.807 122.079 120.200 0.120 0.000 2.085 20 E HA -0.107 4.228 4.350 -0.024 0.000 0.194 20 E C 2.289 178.997 176.600 0.179 0.000 0.994 20 E CA 1.419 57.890 56.400 0.118 0.000 0.801 20 E CB -0.142 29.592 29.700 0.056 0.000 0.743 20 E HN 0.387 nan 8.360 nan 0.000 0.453 21 S N 0.477 116.267 115.700 0.150 0.000 2.368 21 S HA -0.119 4.337 4.470 -0.024 0.000 0.224 21 S C 1.734 176.450 174.600 0.194 0.000 1.029 21 S CA 0.966 59.259 58.200 0.155 0.000 0.988 21 S CB -0.072 63.196 63.200 0.114 0.000 0.838 21 S HN 0.155 nan 8.310 nan 0.000 0.462 22 K N -0.106 120.404 120.400 0.183 0.000 2.103 22 K HA -0.133 4.173 4.320 -0.024 0.000 0.207 22 K C 1.802 178.499 176.600 0.161 0.000 1.048 22 K CA 1.447 57.836 56.287 0.169 0.000 0.930 22 K CB -0.156 32.365 32.500 0.036 0.000 0.716 22 K HN 0.409 nan 8.250 nan 0.000 0.444 23 W N 0.861 122.245 121.300 0.140 0.000 2.452 23 W HA -0.054 4.589 4.660 -0.027 0.000 0.313 23 W C 2.173 178.875 176.519 0.306 0.000 1.176 23 W CA 0.764 58.200 57.345 0.152 0.000 1.350 23 W CB -0.566 28.846 29.460 -0.081 0.000 1.148 23 W HN 0.081 nan 8.180 nan 0.000 0.498 24 N N -0.028 118.964 118.700 0.486 0.000 2.309 24 N HA -0.122 4.603 4.740 -0.024 0.000 0.182 24 N C 1.304 177.015 175.510 0.334 0.000 1.018 24 N CA 1.489 54.822 53.050 0.472 0.000 0.876 24 N CB -0.154 38.523 38.487 0.315 0.000 0.972 24 N HN -0.057 nan 8.380 nan 0.000 0.434 25 I N -0.371 120.354 120.570 0.258 0.000 2.962 25 I HA 0.029 4.184 4.170 -0.024 0.000 0.246 25 I C 1.463 177.676 176.117 0.161 0.000 1.091 25 I CA 0.569 61.971 61.300 0.171 0.000 1.469 25 I CB -1.243 36.828 38.000 0.118 0.000 1.324 25 I HN 0.116 nan 8.210 nan 0.000 0.461 26 N N 1.391 120.203 118.700 0.185 0.000 2.173 26 N HA -0.064 4.661 4.740 -0.024 0.000 0.184 26 N C 2.016 177.622 175.510 0.161 0.000 1.025 26 N CA 1.030 54.166 53.050 0.144 0.000 0.852 26 N CB -0.262 38.368 38.487 0.237 0.000 0.998 26 N HN 0.100 nan 8.380 nan 0.000 0.427 27 V N 2.137 122.197 119.914 0.243 0.000 2.343 27 V HA -0.188 3.918 4.120 -0.024 0.000 0.247 27 V C 2.640 178.891 176.094 0.262 0.000 1.051 27 V CA 1.371 63.797 62.300 0.210 0.000 1.036 27 V CB -0.533 31.304 31.823 0.024 0.000 0.654 27 V HN 0.304 nan 8.190 nan 0.000 0.451 28 R N -0.203 120.493 120.500 0.327 0.000 2.103 28 R HA -0.252 4.073 4.340 -0.024 0.000 0.242 28 R C 2.382 178.719 176.300 0.061 0.000 1.142 28 R CA 1.917 58.102 56.100 0.142 0.000 0.960 28 R CB -0.174 30.201 30.300 0.125 0.000 0.858 28 R HN 0.416 nan 8.270 nan 0.000 0.439 29 Q N 0.325 120.173 119.800 0.080 0.000 2.124 29 Q HA -0.084 4.241 4.340 -0.024 0.000 0.202 29 Q C 2.005 178.054 176.000 0.082 0.000 0.977 29 Q CA 0.961 56.801 55.803 0.062 0.000 0.850 29 Q CB -0.262 28.503 28.738 0.046 0.000 0.901 29 Q HN 0.310 nan 8.270 nan 0.000 0.429 30 L N 0.154 121.429 121.223 0.087 0.000 2.083 30 L HA -0.089 4.236 4.340 -0.024 0.000 0.209 30 L C 1.961 178.854 176.870 0.039 0.000 1.083 30 L CA 1.457 56.327 54.840 0.050 0.000 0.752 30 L CB -1.016 41.054 42.059 0.019 0.000 0.899 30 L HN 0.367 nan 8.230 nan 0.000 0.433 31 I N -3.520 117.084 120.570 0.056 0.000 3.928 31 I HA 0.170 4.326 4.170 -0.024 0.000 0.335 31 I C 0.612 176.731 176.117 0.004 0.000 1.325 31 I CA -0.216 61.112 61.300 0.047 0.000 1.107 31 I CB 0.120 38.178 38.000 0.097 0.000 1.014 31 I HN 0.138 nan 8.210 nan 0.000 0.400 32 S N -0.466 115.229 115.700 -0.008 0.000 2.685 32 S HA 0.922 5.377 4.470 -0.024 0.000 0.282 32 S C 0.059 174.651 174.600 -0.013 0.000 1.159 32 S CA -0.281 57.901 58.200 -0.030 0.000 0.833 32 S CB 1.359 64.516 63.200 -0.072 0.000 1.151 32 S HN 0.982 nan 8.310 nan 0.000 0.485 33 G N 0.723 109.512 108.800 -0.019 0.000 2.728 33 G HA2 -0.114 3.831 3.960 -0.024 0.000 0.294 33 G HA3 -0.114 3.831 3.960 -0.024 0.000 0.294 33 G C 0.167 175.063 174.900 -0.007 0.000 1.342 33 G CA 0.141 45.236 45.100 -0.009 0.000 0.866 33 G HN 0.697 nan 8.290 nan 0.000 0.534 34 E N 0.294 120.492 120.200 -0.003 0.000 2.204 34 E HA -0.094 4.242 4.350 -0.024 0.000 0.195 34 E C 1.570 178.167 176.600 -0.005 0.000 0.990 34 E CA 1.613 58.010 56.400 -0.005 0.000 0.821 34 E CB -0.122 29.576 29.700 -0.003 0.000 0.750 34 E HN 0.504 nan 8.360 nan 0.000 0.477 35 N N -0.049 118.649 118.700 -0.002 0.000 2.541 35 N HA 0.246 4.971 4.740 -0.024 0.000 0.297 35 N C -0.796 174.708 175.510 -0.010 0.000 1.503 35 N CA -0.116 52.929 53.050 -0.008 0.000 0.919 35 N CB 1.278 39.758 38.487 -0.012 0.000 1.305 35 N HN -0.004 nan 8.380 nan 0.000 0.501 36 A N 0.757 123.575 122.820 -0.005 0.000 2.511 36 A HA 0.272 4.578 4.320 -0.024 0.000 0.242 36 A C 0.757 178.342 177.584 0.003 0.000 1.069 36 A CA -0.371 51.666 52.037 0.000 0.000 0.763 36 A CB 0.039 19.039 19.000 0.001 0.000 1.001 36 A HN 0.245 nan 8.150 nan 0.000 0.498 37 V N 0.770 120.689 119.914 0.008 0.000 2.834 37 V HA 0.276 4.382 4.120 -0.024 0.000 0.301 37 V C 0.529 176.645 176.094 0.037 0.000 1.066 37 V CA -0.112 62.199 62.300 0.020 0.000 1.052 37 V CB 1.055 32.887 31.823 0.015 0.000 1.021 37 V HN 0.846 nan 8.190 nan 0.000 0.480 38 D N 2.534 122.961 120.400 0.047 0.000 2.162 38 D HA 0.181 4.806 4.640 -0.024 0.000 0.203 38 D C 0.463 176.792 176.300 0.049 0.000 0.967 38 D CA 1.641 55.681 54.000 0.066 0.000 0.840 38 D CB 0.385 41.258 40.800 0.122 0.000 0.972 38 D HN 0.592 nan 8.370 nan 0.000 0.482 39 I N 0.958 121.517 120.570 -0.018 0.000 2.499 39 I HA 0.205 4.360 4.170 -0.024 0.000 0.288 39 I C -1.266 174.848 176.117 -0.006 0.000 1.048 39 I CA -0.897 60.356 61.300 -0.078 0.000 1.062 39 I CB 2.873 40.629 38.000 -0.407 0.000 1.238 39 I HN -0.216 nan 8.210 nan 0.000 0.426 40 L N 6.763 128.026 121.223 0.068 0.000 2.333 40 L HA 0.836 5.161 4.340 -0.024 0.000 0.280 40 L C -0.317 176.617 176.870 0.106 0.000 1.004 40 L CA -0.189 54.705 54.840 0.091 0.000 0.820 40 L CB 1.521 43.650 42.059 0.117 0.000 1.247 40 L HN 0.657 nan 8.230 nan 0.000 0.416 41 A N 5.086 127.961 122.820 0.093 0.000 2.301 41 A HA 0.755 5.060 4.320 -0.024 0.000 0.298 41 A C -0.959 176.649 177.584 0.039 0.000 1.185 41 A CA -0.453 51.630 52.037 0.077 0.000 0.830 41 A CB 0.819 19.866 19.000 0.078 0.000 1.112 41 A HN 0.571 nan 8.150 nan 0.000 0.508 42 V N 2.877 122.790 119.914 -0.002 0.000 2.604 42 V HA 0.508 4.614 4.120 -0.024 0.000 0.305 42 V C -0.473 175.523 176.094 -0.163 0.000 1.043 42 V CA -0.580 61.667 62.300 -0.089 0.000 0.888 42 V CB 1.611 33.379 31.823 -0.092 0.000 0.995 42 V HN 1.033 nan 8.190 nan 0.000 0.429 43 Q N 1.089 120.722 119.800 -0.278 0.000 2.399 43 Q HA 0.592 4.917 4.340 -0.024 0.000 0.276 43 Q C -0.406 175.373 176.000 -0.369 0.000 1.098 43 Q CA -0.843 54.750 55.803 -0.349 0.000 0.827 43 Q CB 1.321 29.713 28.738 -0.577 0.000 1.386 43 Q HN 0.729 nan 8.270 nan 0.000 0.443 44 E N 0.071 120.110 120.200 -0.269 0.000 2.228 44 E HA -0.304 4.032 4.350 -0.024 0.000 0.213 44 E C -0.257 176.269 176.600 -0.124 0.000 1.282 44 E CA 0.408 56.707 56.400 -0.168 0.000 0.707 44 E CB -1.207 28.360 29.700 -0.220 0.000 1.150 44 E HN 0.669 nan 8.360 nan 0.000 0.362 45 A N 0.530 123.322 122.820 -0.047 0.000 2.206 45 A HA 0.319 4.624 4.320 -0.024 0.000 0.211 45 A C 1.629 179.460 177.584 0.412 0.000 1.158 45 A CA 1.435 53.555 52.037 0.139 0.000 0.761 45 A CB -0.119 18.948 19.000 0.113 0.000 0.801 45 A HN 0.985 nan 8.150 nan 0.000 0.473 46 G N -0.769 108.189 108.800 0.262 0.000 2.536 46 G HA2 -0.208 3.737 3.960 -0.024 0.000 0.280 46 G HA3 -0.208 3.737 3.960 -0.024 0.000 0.280 46 G C 0.194 175.295 174.900 0.334 0.000 1.152 46 G CA 0.172 45.425 45.100 0.254 0.000 0.970 46 G HN 1.045 nan 8.290 nan 0.000 0.549 47 S N 3.242 119.000 115.700 0.097 0.000 2.536 47 S HA 0.765 5.220 4.470 -0.024 0.000 0.298 47 S C -2.318 171.840 174.600 -0.737 0.000 1.083 47 S CA -0.434 57.575 58.200 -0.319 0.000 0.995 47 S CB 2.633 65.676 63.200 -0.262 0.000 1.058 47 S HN 0.722 nan 8.310 nan 0.000 0.488 48 P HA 0.283 nan 4.420 nan 0.000 0.273 48 P C -2.830 173.734 177.300 -1.226 0.000 1.250 48 P CA -1.522 60.599 63.100 -1.631 0.000 0.793 48 P CB -1.079 29.762 31.700 -1.432 0.000 1.011 49 P HA -0.031 nan 4.420 nan 0.000 0.265 49 P C 1.198 178.146 177.300 -0.586 0.000 1.193 49 P CA 0.425 63.018 63.100 -0.846 0.000 0.765 49 P CB -0.053 30.883 31.700 -1.275 0.000 0.823 50 S N 1.072 116.569 115.700 -0.339 0.000 2.440 50 S HA -0.165 4.291 4.470 -0.024 0.000 0.238 50 S C 1.417 175.904 174.600 -0.188 0.000 1.010 50 S CA 1.727 59.785 58.200 -0.238 0.000 0.972 50 S CB -1.406 61.710 63.200 -0.140 0.000 0.774 50 S HN 0.592 nan 8.310 nan 0.000 0.501 51 T N -1.033 113.431 114.554 -0.151 0.000 3.107 51 T HA 0.584 4.919 4.350 -0.024 0.000 0.249 51 T C 0.554 175.214 174.700 -0.067 0.000 1.096 51 T CA 0.107 62.176 62.100 -0.051 0.000 1.012 51 T CB -0.179 68.741 68.868 0.086 0.000 0.977 51 T HN 0.550 nan 8.240 nan 0.000 0.527 52 A N 1.325 123.990 122.820 -0.258 0.000 2.401 52 A HA 0.628 4.933 4.320 -0.024 0.000 0.259 52 A C -0.187 177.272 177.584 -0.209 0.000 1.103 52 A CA -0.496 51.395 52.037 -0.245 0.000 0.789 52 A CB 0.484 19.173 19.000 -0.519 0.000 1.035 52 A HN 0.355 nan 8.150 nan 0.000 0.491 53 V N 3.386 123.218 119.914 -0.136 0.000 2.487 53 V HA 0.193 4.298 4.120 -0.024 0.000 0.298 53 V C -0.089 175.938 176.094 -0.110 0.000 1.028 53 V CA -0.873 61.358 62.300 -0.117 0.000 0.860 53 V CB 1.650 33.429 31.823 -0.074 0.000 0.991 53 V HN 0.990 nan 8.190 nan 0.000 0.427 54 D N 3.199 123.534 120.400 -0.108 0.000 2.533 54 D HA -0.033 4.593 4.640 -0.024 0.000 0.236 54 D C 1.423 177.697 176.300 -0.043 0.000 1.137 54 D CA 0.794 54.747 54.000 -0.079 0.000 0.867 54 D CB 1.739 42.499 40.800 -0.068 0.000 1.170 54 D HN 0.812 nan 8.370 nan 0.000 0.474 55 T N 0.728 115.273 114.554 -0.016 0.000 3.067 55 T HA 0.198 4.533 4.350 -0.024 0.000 0.261 55 T C 1.490 176.204 174.700 0.023 0.000 1.110 55 T CA 0.566 62.676 62.100 0.017 0.000 1.113 55 T CB 0.063 68.973 68.868 0.070 0.000 0.917 55 T HN 0.646 nan 8.240 nan 0.000 0.499 56 G N 1.794 110.604 108.800 0.016 0.000 2.157 56 G HA2 -0.294 3.651 3.960 -0.024 0.000 0.248 56 G HA3 -0.294 3.651 3.960 -0.024 0.000 0.248 56 G C 0.133 175.054 174.900 0.034 0.000 0.979 56 G CA 0.035 45.146 45.100 0.018 0.000 0.650 56 G HN 0.863 nan 8.290 nan 0.000 0.529 57 R N 0.483 121.014 120.500 0.052 0.000 2.538 57 R HA 0.336 4.661 4.340 -0.024 0.000 0.282 57 R C 1.036 177.369 176.300 0.056 0.000 1.009 57 R CA 0.408 56.547 56.100 0.066 0.000 1.063 57 R CB 0.428 30.790 30.300 0.103 0.000 0.945 57 R HN 0.821 nan 8.270 nan 0.000 0.414 58 V N 4.771 124.713 119.914 0.046 0.000 2.408 58 V HA 0.389 4.495 4.120 -0.024 0.000 0.267 58 V C 0.055 176.174 176.094 0.042 0.000 1.047 58 V CA -0.399 61.925 62.300 0.039 0.000 0.937 58 V CB 0.564 32.405 31.823 0.030 0.000 0.999 58 V HN 0.609 nan 8.190 nan 0.000 0.472 59 I N 6.934 127.530 120.570 0.044 0.000 2.382 59 I HA 0.467 4.623 4.170 -0.024 0.000 0.286 59 I C -2.091 174.047 176.117 0.035 0.000 1.002 59 I CA -1.894 59.431 61.300 0.042 0.000 1.135 59 I CB 2.000 40.035 38.000 0.059 0.000 1.288 59 I HN 0.514 nan 8.210 nan 0.000 0.448 60 P HA 0.196 nan 4.420 nan 0.000 0.268 60 P C -0.705 176.617 177.300 0.036 0.000 1.204 60 P CA -0.143 62.979 63.100 0.037 0.000 0.768 60 P CB 0.898 32.627 31.700 0.048 0.000 0.842 61 S N 2.170 117.887 115.700 0.029 0.000 2.535 61 S HA 0.479 4.935 4.470 -0.024 0.000 0.272 61 S C -2.805 171.802 174.600 0.013 0.000 1.149 61 S CA -1.091 57.121 58.200 0.021 0.000 0.888 61 S CB 1.180 64.393 63.200 0.021 0.000 1.110 61 S HN 0.293 nan 8.310 nan 0.000 0.463 62 P HA 0.307 nan 4.420 nan 0.000 0.220 62 P C 0.732 178.030 177.300 -0.003 0.000 1.806 62 P CA 0.329 63.428 63.100 -0.002 0.000 0.976 62 P CB -0.528 31.165 31.700 -0.012 0.000 1.952 63 G N 1.048 109.850 108.800 0.002 0.000 2.179 63 G HA2 -0.264 3.681 3.960 -0.024 0.000 0.257 63 G HA3 -0.264 3.681 3.960 -0.024 0.000 0.257 63 G C -0.032 174.869 174.900 0.001 0.000 1.010 63 G CA -0.239 44.862 45.100 0.002 0.000 0.736 63 G HN 0.487 nan 8.290 nan 0.000 0.513 64 I N 0.962 121.534 120.570 0.003 0.000 2.339 64 I HA 0.310 4.466 4.170 -0.024 0.000 0.290 64 I C -2.042 174.085 176.117 0.017 0.000 0.994 64 I CA -2.589 58.714 61.300 0.005 0.000 1.191 64 I CB 1.859 39.858 38.000 -0.002 0.000 1.343 64 I HN -0.184 nan 8.210 nan 0.000 0.458 65 P HA 0.060 nan 4.420 nan 0.000 0.260 65 P C -1.075 176.257 177.300 0.053 0.000 1.185 65 P CA 0.241 63.364 63.100 0.037 0.000 0.763 65 P CB 0.405 32.130 31.700 0.042 0.000 0.776 66 V N 5.239 125.191 119.914 0.065 0.000 2.891 66 V HA 0.480 4.585 4.120 -0.024 0.000 0.304 66 V C -0.150 176.005 176.094 0.101 0.000 1.171 66 V CA -0.702 61.654 62.300 0.093 0.000 0.943 66 V CB 2.546 34.420 31.823 0.085 0.000 1.037 66 V HN 0.422 nan 8.190 nan 0.000 0.427 67 R N 1.683 122.259 120.500 0.125 0.000 2.673 67 R HA 0.566 4.891 4.340 -0.024 0.000 0.281 67 R C -0.975 175.363 176.300 0.063 0.000 0.991 67 R CA -0.760 55.388 56.100 0.079 0.000 0.896 67 R CB 2.917 33.233 30.300 0.027 0.000 1.201 67 R HN 0.841 nan 8.270 nan 0.000 0.457 68 E N 3.966 124.180 120.200 0.022 0.000 2.174 68 E HA 0.343 4.679 4.350 -0.024 0.000 0.282 68 E C -1.120 175.399 176.600 -0.134 0.000 0.992 68 E CA -0.490 55.824 56.400 -0.143 0.000 0.803 68 E CB 0.789 30.503 29.700 0.024 0.000 1.090 68 E HN 0.367 nan 8.360 nan 0.000 0.396 69 L N 4.644 125.736 121.223 -0.218 0.000 2.354 69 L HA 0.557 4.882 4.340 -0.024 0.000 0.269 69 L C -0.247 176.515 176.870 -0.181 0.000 1.005 69 L CA -1.006 53.730 54.840 -0.175 0.000 0.819 69 L CB 1.742 43.667 42.059 -0.224 0.000 1.311 69 L HN 0.526 nan 8.230 nan 0.000 0.423 70 I N 1.182 121.645 120.570 -0.177 0.000 2.392 70 I HA 0.261 4.417 4.170 -0.024 0.000 0.295 70 I C -1.194 174.893 176.117 -0.050 0.000 0.985 70 I CA -0.125 61.022 61.300 -0.256 0.000 1.221 70 I CB 1.690 39.495 38.000 -0.325 0.000 1.366 70 I HN 0.575 nan 8.210 nan 0.000 0.467 71 W N 7.928 129.086 121.300 -0.237 0.000 2.393 71 W HA 0.348 4.994 4.660 -0.023 0.000 0.315 71 W C -0.613 175.840 176.519 -0.109 0.000 1.009 71 W CA -1.167 56.095 57.345 -0.138 0.000 1.313 71 W CB 0.809 30.222 29.460 -0.079 0.000 1.269 71 W HN 0.321 nan 8.180 nan 0.000 0.420 72 N N 5.117 123.854 118.700 0.062 0.000 2.430 72 N HA 0.149 4.875 4.740 -0.024 0.000 0.265 72 N C 0.404 175.786 175.510 -0.214 0.000 1.100 72 N CA 0.247 53.247 53.050 -0.084 0.000 0.961 72 N CB 1.041 39.511 38.487 -0.029 0.000 1.075 72 N HN 0.668 nan 8.380 nan 0.000 0.478 73 L N 1.234 122.285 121.223 -0.288 0.000 2.515 73 L HA 0.262 4.587 4.340 -0.024 0.000 0.223 73 L C 0.591 177.345 176.870 -0.193 0.000 1.079 73 L CA 0.058 54.677 54.840 -0.369 0.000 0.857 73 L CB 0.138 41.935 42.059 -0.437 0.000 1.050 73 L HN 0.506 nan 8.230 nan 0.000 0.476 74 S N -1.897 113.726 115.700 -0.129 0.000 2.710 74 S HA 0.158 4.613 4.470 -0.024 0.000 0.274 74 S C -0.403 174.161 174.600 -0.060 0.000 1.029 74 S CA -0.492 57.660 58.200 -0.080 0.000 0.864 74 S CB 1.063 64.218 63.200 -0.076 0.000 1.103 74 S HN -0.033 nan 8.310 nan 0.000 0.460 75 T N 3.036 117.566 114.554 -0.041 0.000 3.248 75 T HA 0.373 4.709 4.350 -0.024 0.000 0.271 75 T C 0.565 175.249 174.700 -0.026 0.000 1.005 75 T CA -0.461 61.621 62.100 -0.031 0.000 0.902 75 T CB -0.500 68.354 68.868 -0.023 0.000 1.102 75 T HN 0.524 nan 8.240 nan 0.000 0.548 76 N N 0.753 119.436 118.700 -0.030 0.000 3.296 76 N HA 0.018 4.743 4.740 -0.024 0.000 0.266 76 N C 0.409 175.902 175.510 -0.028 0.000 0.984 76 N CA 0.005 53.040 53.050 -0.024 0.000 1.228 76 N CB -0.271 38.203 38.487 -0.022 0.000 1.239 76 N HN 0.348 nan 8.380 nan 0.000 1.043 77 S N 1.860 117.539 115.700 -0.034 0.000 3.074 77 S HA 0.038 4.494 4.470 -0.024 0.000 0.359 77 S C 1.597 176.175 174.600 -0.037 0.000 1.207 77 S CA 0.617 58.795 58.200 -0.037 0.000 1.061 77 S CB 0.593 63.764 63.200 -0.048 0.000 0.769 77 S HN 0.571 nan 8.310 nan 0.000 0.512 78 R N 3.827 124.310 120.500 -0.028 0.000 2.189 78 R HA -0.154 4.171 4.340 -0.024 0.000 0.252 78 R C -0.774 175.512 176.300 -0.024 0.000 1.134 78 R CA 2.036 58.122 56.100 -0.022 0.000 0.954 78 R CB -3.139 27.150 30.300 -0.018 0.000 0.890 78 R HN 0.867 nan 8.270 nan 0.000 0.443 79 P HA 0.195 nan 4.420 nan 0.000 0.256 79 P C -0.590 176.672 177.300 -0.063 0.000 1.689 79 P CA -0.069 63.009 63.100 -0.036 0.000 1.124 79 P CB 0.866 32.542 31.700 -0.039 0.000 1.766 80 Q N 1.071 120.842 119.800 -0.050 0.000 2.163 80 Q HA -0.001 4.325 4.340 -0.024 0.000 0.198 80 Q C 0.533 176.475 176.000 -0.097 0.000 0.954 80 Q CA 0.984 56.747 55.803 -0.067 0.000 0.851 80 Q CB 0.280 28.993 28.738 -0.040 0.000 0.928 80 Q HN 0.581 nan 8.270 nan 0.000 0.459 81 Q N -0.051 119.703 119.800 -0.078 0.000 2.456 81 Q HA 0.544 4.869 4.340 -0.024 0.000 0.284 81 Q C -1.293 174.666 176.000 -0.068 0.000 1.061 81 Q CA -0.672 55.063 55.803 -0.112 0.000 0.799 81 Q CB 3.043 31.706 28.738 -0.125 0.000 1.445 81 Q HN 0.031 nan 8.270 nan 0.000 0.411 82 V N -2.239 117.634 119.914 -0.067 0.000 3.102 82 V HA 0.636 4.742 4.120 -0.024 0.000 0.312 82 V C -1.612 174.483 176.094 0.001 0.000 1.135 82 V CA -0.830 61.514 62.300 0.073 0.000 1.022 82 V CB 1.549 33.467 31.823 0.158 0.000 1.056 82 V HN 0.698 nan 8.190 nan 0.000 0.436 83 Y N 1.517 121.907 120.300 0.149 0.000 2.341 83 Y HA 0.753 5.288 4.550 -0.025 0.000 0.337 83 Y C 0.216 176.117 175.900 0.001 0.000 1.014 83 Y CA -0.604 57.520 58.100 0.039 0.000 1.111 83 Y CB 1.762 40.276 38.460 0.090 0.000 1.194 83 Y HN 0.537 nan 8.280 nan 0.000 0.462 84 I N 3.933 124.456 120.570 -0.077 0.000 2.404 84 I HA 0.288 4.443 4.170 -0.024 0.000 0.293 84 I C -1.309 174.577 176.117 -0.385 0.000 0.992 84 I CA -0.994 60.285 61.300 -0.036 0.000 1.149 84 I CB 1.359 39.362 38.000 0.005 0.000 1.315 84 I HN 0.482 nan 8.210 nan 0.000 0.446 85 Y N 5.782 126.204 120.300 0.204 0.000 2.334 85 Y HA 0.453 4.988 4.550 -0.025 0.000 0.336 85 Y C -0.575 175.416 175.900 0.151 0.000 0.960 85 Y CA -0.570 57.617 58.100 0.145 0.000 1.164 85 Y CB 1.321 39.829 38.460 0.079 0.000 1.155 85 Y HN 0.354 nan 8.280 nan 0.000 0.478 86 F N 1.930 121.917 119.950 0.062 0.000 2.507 86 F HA 0.634 5.148 4.527 -0.021 0.000 0.325 86 F C -0.410 175.407 175.800 0.029 0.000 1.116 86 F CA -0.595 57.420 58.000 0.024 0.000 0.930 86 F CB 1.487 40.433 39.000 -0.090 0.000 1.146 86 F HN 0.258 nan 8.300 nan 0.000 0.447 87 S N 4.422 120.011 115.700 -0.185 0.000 2.640 87 S HA 0.641 5.096 4.470 -0.024 0.000 0.320 87 S C -0.432 174.156 174.600 -0.020 0.000 1.097 87 S CA -0.644 57.541 58.200 -0.024 0.000 1.092 87 S CB 1.221 64.388 63.200 -0.055 0.000 0.988 87 S HN 0.822 nan 8.310 nan 0.000 0.470 88 A N 3.526 126.452 122.820 0.178 0.000 2.444 88 A HA 0.352 4.658 4.320 -0.024 0.000 0.287 88 A C 1.093 178.711 177.584 0.058 0.000 1.195 88 A CA -0.348 51.786 52.037 0.162 0.000 0.858 88 A CB -0.192 18.901 19.000 0.156 0.000 1.117 88 A HN 0.686 nan 8.150 nan 0.000 0.521 89 V N 2.490 122.419 119.914 0.025 0.000 2.331 89 V HA -0.032 4.073 4.120 -0.024 0.000 0.242 89 V C 0.650 176.749 176.094 0.008 0.000 1.034 89 V CA 1.405 63.706 62.300 0.002 0.000 1.027 89 V CB -0.387 31.426 31.823 -0.017 0.000 0.667 89 V HN 0.751 nan 8.190 nan 0.000 0.457 90 D N 0.313 120.723 120.400 0.016 0.000 2.232 90 D HA 0.421 5.046 4.640 -0.024 0.000 0.242 90 D C 0.506 176.820 176.300 0.023 0.000 1.093 90 D CA 0.259 54.267 54.000 0.014 0.000 0.845 90 D CB 1.902 42.707 40.800 0.009 0.000 1.124 90 D HN 0.219 nan 8.370 nan 0.000 0.467 91 A N 2.462 125.291 122.820 0.015 0.000 2.252 91 A HA 0.071 4.376 4.320 -0.024 0.000 0.207 91 A C 1.078 178.665 177.584 0.005 0.000 1.194 91 A CA 0.529 52.572 52.037 0.011 0.000 0.809 91 A CB -0.169 18.834 19.000 0.006 0.000 0.814 91 A HN 0.452 nan 8.150 nan 0.000 0.482 92 L N -2.311 118.916 121.223 0.006 0.000 3.194 92 L HA 0.385 4.711 4.340 -0.024 0.000 0.183 92 L C 2.516 179.388 176.870 0.004 0.000 1.359 92 L CA 1.340 56.181 54.840 0.002 0.000 1.759 92 L CB -0.873 41.186 42.059 -0.000 0.000 1.854 92 L HN 0.209 nan 8.230 nan 0.000 0.906 93 G N -1.376 107.427 108.800 0.005 0.000 2.421 93 G HA2 0.178 4.123 3.960 -0.024 0.000 0.217 93 G HA3 0.178 4.123 3.960 -0.024 0.000 0.217 93 G C 1.033 175.942 174.900 0.016 0.000 1.143 93 G CA 0.663 45.768 45.100 0.008 0.000 0.784 93 G HN 0.811 nan 8.290 nan 0.000 0.541 94 G N -0.315 108.499 108.800 0.022 0.000 2.198 94 G HA2 -0.271 3.675 3.960 -0.024 0.000 0.257 94 G HA3 -0.271 3.675 3.960 -0.024 0.000 0.257 94 G C 0.898 175.824 174.900 0.043 0.000 1.042 94 G CA 0.523 45.648 45.100 0.041 0.000 0.791 94 G HN 0.552 nan 8.290 nan 0.000 0.502 95 R N -0.731 119.785 120.500 0.027 0.000 2.334 95 R HA 0.335 4.660 4.340 -0.024 0.000 0.216 95 R C 1.647 177.961 176.300 0.024 0.000 0.905 95 R CA 0.876 56.989 56.100 0.021 0.000 1.064 95 R CB 0.513 30.822 30.300 0.014 0.000 1.046 95 R HN 0.841 nan 8.270 nan 0.000 0.508 96 V N -2.007 117.923 119.914 0.028 0.000 2.925 96 V HA 0.335 4.441 4.120 -0.024 0.000 0.361 96 V C -0.590 175.513 176.094 0.014 0.000 1.361 96 V CA -1.029 61.300 62.300 0.048 0.000 1.184 96 V CB 0.018 31.859 31.823 0.030 0.000 1.245 96 V HN -0.013 nan 8.190 nan 0.000 0.575 97 N N 1.710 120.405 118.700 -0.009 0.000 2.444 97 N HA 0.595 5.321 4.740 -0.024 0.000 0.255 97 N C -0.555 174.832 175.510 -0.205 0.000 1.255 97 N CA 0.101 53.096 53.050 -0.092 0.000 0.933 97 N CB 1.583 40.056 38.487 -0.024 0.000 1.143 97 N HN 0.458 nan 8.380 nan 0.000 0.453 98 L N 0.445 121.469 121.223 -0.331 0.000 2.354 98 L HA 0.809 5.135 4.340 -0.024 0.000 0.269 98 L C -0.145 176.448 176.870 -0.461 0.000 1.005 98 L CA -0.808 53.857 54.840 -0.291 0.000 0.819 98 L CB 1.846 43.815 42.059 -0.150 0.000 1.311 98 L HN 0.537 nan 8.230 nan 0.000 0.423 99 A N 2.747 125.431 122.820 -0.226 0.000 2.587 99 A HA 0.879 5.185 4.320 -0.024 0.000 0.293 99 A C -1.651 175.994 177.584 0.102 0.000 1.087 99 A CA -0.466 51.534 52.037 -0.063 0.000 0.692 99 A CB 1.685 20.779 19.000 0.157 0.000 1.291 99 A HN 0.576 nan 8.150 nan 0.000 0.407 100 L N 1.010 122.360 121.223 0.213 0.000 2.386 100 L HA 0.671 4.997 4.340 -0.024 0.000 0.271 100 L C -1.006 176.086 176.870 0.371 0.000 0.993 100 L CA -0.964 54.027 54.840 0.250 0.000 0.819 100 L CB 2.211 44.394 42.059 0.207 0.000 1.294 100 L HN 0.486 nan 8.230 nan 0.000 0.414 101 V N 1.355 121.467 119.914 0.330 0.000 2.495 101 V HA 0.687 4.793 4.120 -0.024 0.000 0.298 101 V C -0.349 175.924 176.094 0.298 0.000 1.031 101 V CA -0.497 62.029 62.300 0.377 0.000 0.871 101 V CB 1.763 33.838 31.823 0.419 0.000 0.988 101 V HN 0.855 nan 8.190 nan 0.000 0.432 102 S N 1.804 117.710 115.700 0.343 0.000 2.541 102 S HA 0.390 4.845 4.470 -0.024 0.000 0.280 102 S C 0.166 174.939 174.600 0.289 0.000 1.112 102 S CA -0.867 57.494 58.200 0.268 0.000 0.925 102 S CB 1.646 65.002 63.200 0.259 0.000 1.067 102 S HN 0.791 nan 8.310 nan 0.000 0.479 103 N N 1.149 119.971 118.700 0.203 0.000 2.461 103 N HA 0.031 4.757 4.740 -0.024 0.000 0.188 103 N C -0.035 175.602 175.510 0.211 0.000 1.134 103 N CA -0.107 53.056 53.050 0.189 0.000 0.878 103 N CB -0.072 38.480 38.487 0.107 0.000 0.972 103 N HN 0.541 nan 8.380 nan 0.000 0.456 104 R N 0.193 120.818 120.500 0.208 0.000 2.686 104 R HA 0.311 4.637 4.340 -0.024 0.000 0.286 104 R C -0.462 175.831 176.300 -0.012 0.000 0.969 104 R CA -0.936 55.241 56.100 0.128 0.000 0.898 104 R CB 2.263 32.624 30.300 0.100 0.000 1.183 104 R HN 0.096 nan 8.270 nan 0.000 0.456 105 R N 1.625 121.896 120.500 -0.383 0.000 2.585 105 R HA 0.068 4.394 4.340 -0.024 0.000 0.275 105 R C -0.436 175.708 176.300 -0.259 0.000 1.018 105 R CA 0.176 55.804 56.100 -0.788 0.000 1.072 105 R CB 0.540 30.302 30.300 -0.897 0.000 0.953 105 R HN 0.734 nan 8.270 nan 0.000 0.419 106 A N 4.012 126.734 122.820 -0.164 0.000 2.488 106 A HA 0.027 4.332 4.320 -0.024 0.000 0.249 106 A C 0.402 177.883 177.584 -0.171 0.000 1.083 106 A CA -0.334 51.561 52.037 -0.236 0.000 0.768 106 A CB 0.316 18.953 19.000 -0.605 0.000 1.017 106 A HN 0.922 nan 8.150 nan 0.000 0.496 107 D N 0.689 121.014 120.400 -0.125 0.000 2.178 107 D HA -0.025 4.600 4.640 -0.024 0.000 0.202 107 D C 0.603 176.837 176.300 -0.110 0.000 0.974 107 D CA 1.502 55.453 54.000 -0.081 0.000 0.841 107 D CB 0.387 41.170 40.800 -0.029 0.000 0.953 107 D HN 0.808 nan 8.370 nan 0.000 0.478 108 E N -0.453 119.614 120.200 -0.221 0.000 2.372 108 E HA 0.374 4.710 4.350 -0.024 0.000 0.279 108 E C -1.756 174.490 176.600 -0.591 0.000 0.946 108 E CA -0.554 55.653 56.400 -0.321 0.000 0.769 108 E CB 2.420 31.964 29.700 -0.260 0.000 1.230 108 E HN -0.312 nan 8.360 nan 0.000 0.442 109 V N 3.581 123.176 119.914 -0.531 0.000 2.495 109 V HA 0.511 4.616 4.120 -0.024 0.000 0.298 109 V C -0.943 174.849 176.094 -0.503 0.000 1.031 109 V CA -0.663 61.310 62.300 -0.546 0.000 0.871 109 V CB 0.962 32.621 31.823 -0.274 0.000 0.988 109 V HN 0.483 nan 8.190 nan 0.000 0.432 110 F N 3.244 123.121 119.950 -0.121 0.000 2.458 110 F HA 0.723 5.235 4.527 -0.025 0.000 0.336 110 F C 0.007 175.730 175.800 -0.130 0.000 1.114 110 F CA -1.187 56.740 58.000 -0.121 0.000 0.987 110 F CB 1.946 40.868 39.000 -0.129 0.000 1.130 110 F HN 0.149 nan 8.300 nan 0.000 0.458 111 V N 5.122 125.069 119.914 0.055 0.000 2.447 111 V HA 0.442 4.547 4.120 -0.024 0.000 0.292 111 V C -0.426 175.620 176.094 -0.080 0.000 1.021 111 V CA -0.696 61.606 62.300 0.004 0.000 0.850 111 V CB 1.469 33.295 31.823 0.006 0.000 1.005 111 V HN 0.558 nan 8.190 nan 0.000 0.426 112 L N 2.560 123.722 121.223 -0.103 0.000 2.325 112 L HA 0.618 4.944 4.340 -0.024 0.000 0.278 112 L C 0.553 177.357 176.870 -0.109 0.000 1.023 112 L CA -0.439 54.290 54.840 -0.186 0.000 0.811 112 L CB 2.014 43.883 42.059 -0.316 0.000 1.249 112 L HN 0.514 nan 8.230 nan 0.000 0.431 113 S N 2.022 117.661 115.700 -0.102 0.000 2.585 113 S HA 0.227 4.683 4.470 -0.024 0.000 0.273 113 S C -2.235 172.321 174.600 -0.072 0.000 1.339 113 S CA -0.806 57.351 58.200 -0.071 0.000 1.028 113 S CB 0.497 63.661 63.200 -0.059 0.000 0.906 113 S HN 0.394 nan 8.310 nan 0.000 0.528 114 P HA 0.053 nan 4.420 nan 0.000 0.267 114 P C 0.176 177.442 177.300 -0.057 0.000 1.200 114 P CA -0.050 63.015 63.100 -0.059 0.000 0.772 114 P CB 0.363 32.031 31.700 -0.052 0.000 0.855 115 V N 2.005 121.884 119.914 -0.057 0.000 3.647 115 V HA 0.164 4.269 4.120 -0.024 0.000 0.279 115 V C 0.989 177.059 176.094 -0.040 0.000 1.314 115 V CA 0.755 63.025 62.300 -0.050 0.000 1.125 115 V CB -0.914 30.879 31.823 -0.051 0.000 0.907 115 V HN 0.515 nan 8.190 nan 0.000 0.434 116 R N 0.178 120.653 120.500 -0.042 0.000 2.604 116 R HA 0.332 4.658 4.340 -0.024 0.000 0.270 116 R C -0.762 175.515 176.300 -0.039 0.000 1.052 116 R CA -0.594 55.484 56.100 -0.036 0.000 0.902 116 R CB 1.510 31.789 30.300 -0.036 0.000 1.233 116 R HN 0.239 nan 8.270 nan 0.000 0.455 117 Q N 1.003 120.783 119.800 -0.033 0.000 2.263 117 Q HA 0.126 4.451 4.340 -0.024 0.000 0.289 117 Q C 0.672 176.649 176.000 -0.038 0.000 1.061 117 Q CA 2.011 57.795 55.803 -0.032 0.000 0.927 117 Q CB 0.637 29.360 28.738 -0.026 0.000 1.154 117 Q HN 0.953 nan 8.270 nan 0.000 0.378 118 G N 2.297 111.072 108.800 -0.042 0.000 2.179 118 G HA2 -0.256 3.689 3.960 -0.024 0.000 0.260 118 G HA3 -0.256 3.689 3.960 -0.024 0.000 0.260 118 G C 0.380 175.236 174.900 -0.073 0.000 0.977 118 G CA -0.137 44.932 45.100 -0.052 0.000 0.641 118 G HN 0.865 nan 8.290 nan 0.000 0.533 119 G N -0.705 108.052 108.800 -0.072 0.000 2.562 119 G HA2 0.628 4.573 3.960 -0.024 0.000 0.275 119 G HA3 0.628 4.573 3.960 -0.024 0.000 0.275 119 G C 0.060 174.905 174.900 -0.092 0.000 1.196 119 G CA -0.513 44.532 45.100 -0.092 0.000 0.908 119 G HN 0.416 nan 8.290 nan 0.000 0.524 120 R N 0.355 120.790 120.500 -0.109 0.000 2.532 120 R HA 0.456 4.781 4.340 -0.024 0.000 0.272 120 R C -1.816 174.446 176.300 -0.064 0.000 1.032 120 R CA -1.433 54.616 56.100 -0.085 0.000 1.089 120 R CB 1.080 31.324 30.300 -0.092 0.000 1.098 120 R HN 0.350 nan 8.270 nan 0.000 0.526 121 P HA 0.109 nan 4.420 nan 0.000 0.277 121 P C -0.791 176.494 177.300 -0.025 0.000 1.276 121 P CA -0.222 62.853 63.100 -0.040 0.000 0.788 121 P CB 0.659 32.342 31.700 -0.029 0.000 1.114 122 L N 0.447 121.664 121.223 -0.010 0.000 2.282 122 L HA 0.418 4.743 4.340 -0.024 0.000 0.288 122 L C 0.147 177.114 176.870 0.162 0.000 1.033 122 L CA -0.956 53.929 54.840 0.075 0.000 0.807 122 L CB 1.195 43.258 42.059 0.007 0.000 1.209 122 L HN 0.249 nan 8.230 nan 0.000 0.423 123 L N 3.253 124.585 121.223 0.182 0.000 2.322 123 L HA 0.927 5.253 4.340 -0.024 0.000 0.281 123 L C -0.195 176.684 176.870 0.014 0.000 1.014 123 L CA 0.173 55.069 54.840 0.092 0.000 0.815 123 L CB 1.689 43.769 42.059 0.035 0.000 1.247 123 L HN 0.510 nan 8.230 nan 0.000 0.421 124 G N 5.169 113.817 108.800 -0.254 0.000 2.660 124 G HA2 0.675 4.621 3.960 -0.024 0.000 0.294 124 G HA3 0.675 4.621 3.960 -0.024 0.000 0.294 124 G C -1.474 173.128 174.900 -0.497 0.000 1.369 124 G CA -0.634 43.990 45.100 -0.792 0.000 0.912 124 G HN 0.958 nan 8.290 nan 0.000 0.479 125 I N -1.932 118.393 120.570 -0.408 0.000 2.785 125 I HA 0.818 4.974 4.170 -0.024 0.000 0.302 125 I C -0.654 175.351 176.117 -0.186 0.000 1.069 125 I CA -1.374 59.676 61.300 -0.415 0.000 1.045 125 I CB 2.654 40.383 38.000 -0.453 0.000 1.236 125 I HN 0.494 nan 8.210 nan 0.000 0.429 126 R N 4.748 125.103 120.500 -0.242 0.000 2.445 126 R HA 0.743 5.068 4.340 -0.024 0.000 0.308 126 R C -1.702 174.594 176.300 -0.007 0.000 0.961 126 R CA -0.626 55.462 56.100 -0.019 0.000 0.862 126 R CB 1.572 31.894 30.300 0.036 0.000 1.144 126 R HN 0.812 nan 8.270 nan 0.000 0.447 127 I N 5.214 125.844 120.570 0.100 0.000 2.439 127 I HA 0.307 4.462 4.170 -0.024 0.000 0.283 127 I C 0.839 177.052 176.117 0.160 0.000 1.023 127 I CA -0.074 61.313 61.300 0.144 0.000 1.100 127 I CB 1.801 39.962 38.000 0.268 0.000 1.238 127 I HN 1.051 nan 8.210 nan 0.000 0.445 128 G N 5.711 114.571 108.800 0.100 0.000 2.591 128 G HA2 -0.410 3.536 3.960 -0.024 0.000 0.298 128 G HA3 -0.410 3.536 3.960 -0.024 0.000 0.298 128 G C 0.555 175.477 174.900 0.037 0.000 1.195 128 G CA 0.888 46.037 45.100 0.083 0.000 0.989 128 G HN 0.690 nan 8.290 nan 0.000 0.551 129 N N 2.052 120.775 118.700 0.039 0.000 2.314 129 N HA 0.224 4.950 4.740 -0.024 0.000 0.200 129 N C -0.611 174.853 175.510 -0.077 0.000 1.135 129 N CA 0.713 53.748 53.050 -0.025 0.000 0.835 129 N CB 0.158 38.641 38.487 -0.007 0.000 0.989 129 N HN 0.452 nan 8.380 nan 0.000 0.478 130 D N -0.175 120.177 120.400 -0.081 0.000 2.619 130 D HA 0.488 5.113 4.640 -0.024 0.000 0.241 130 D C -1.002 175.095 176.300 -0.339 0.000 1.087 130 D CA -0.467 53.364 54.000 -0.283 0.000 0.851 130 D CB 2.021 42.613 40.800 -0.347 0.000 1.474 130 D HN 0.077 nan 8.370 nan 0.000 0.478 131 A N 1.540 124.073 122.820 -0.479 0.000 2.365 131 A HA 0.782 5.088 4.320 -0.024 0.000 0.318 131 A C -1.457 175.835 177.584 -0.485 0.000 1.091 131 A CA -0.619 51.299 52.037 -0.197 0.000 0.763 131 A CB 0.929 20.092 19.000 0.271 0.000 1.248 131 A HN 0.406 nan 8.150 nan 0.000 0.442 132 F N 0.798 120.758 119.950 0.018 0.000 2.547 132 F HA 0.685 5.197 4.527 -0.025 0.000 0.316 132 F C -0.788 174.966 175.800 -0.078 0.000 1.121 132 F CA -0.378 57.662 58.000 0.068 0.000 0.911 132 F CB 2.019 41.001 39.000 -0.030 0.000 1.179 132 F HN 0.453 nan 8.300 nan 0.000 0.443 133 F N 0.486 120.612 119.950 0.294 0.000 2.522 133 F HA 0.570 5.084 4.527 -0.022 0.000 0.324 133 F C 0.357 176.237 175.800 0.133 0.000 1.077 133 F CA -0.985 57.129 58.000 0.188 0.000 0.944 133 F CB 2.229 41.312 39.000 0.139 0.000 1.175 133 F HN 0.267 nan 8.300 nan 0.000 0.468 134 T N 1.760 116.448 114.554 0.224 0.000 2.829 134 T HA 0.822 5.157 4.350 -0.024 0.000 0.282 134 T C -0.866 173.860 174.700 0.043 0.000 0.990 134 T CA -0.376 61.782 62.100 0.098 0.000 1.028 134 T CB 0.593 69.484 68.868 0.038 0.000 0.951 134 T HN 0.814 nan 8.240 nan 0.000 0.460 135 A N 3.804 126.568 122.820 -0.094 0.000 2.435 135 A HA 0.630 4.935 4.320 -0.024 0.000 0.304 135 A C -1.086 176.374 177.584 -0.207 0.000 1.064 135 A CA -0.677 51.261 52.037 -0.165 0.000 0.727 135 A CB 1.173 20.008 19.000 -0.275 0.000 1.284 135 A HN 1.035 nan 8.150 nan 0.000 0.415 136 H N 1.574 120.494 119.070 -0.250 0.000 2.974 136 H HA 0.561 5.110 4.556 -0.011 0.000 0.285 136 H C -0.065 175.159 175.328 -0.172 0.000 1.227 136 H CA -0.315 55.587 56.048 -0.242 0.000 1.569 136 H CB 0.788 30.433 29.762 -0.196 0.000 1.648 136 H HN 0.985 nan 8.280 nan 0.000 0.521 137 A N 4.600 127.379 122.820 -0.069 0.000 2.346 137 A HA 0.309 4.615 4.320 -0.024 0.000 0.252 137 A C 0.283 177.771 177.584 -0.161 0.000 1.089 137 A CA -0.467 51.520 52.037 -0.084 0.000 0.797 137 A CB 0.369 19.389 19.000 0.033 0.000 1.047 137 A HN 0.723 nan 8.150 nan 0.000 0.494 138 I N 0.735 121.226 120.570 -0.132 0.000 2.634 138 I HA 0.226 4.382 4.170 -0.024 0.000 0.284 138 I C 1.025 177.106 176.117 -0.060 0.000 1.124 138 I CA 0.174 61.389 61.300 -0.142 0.000 1.417 138 I CB 1.147 39.090 38.000 -0.096 0.000 1.396 138 I HN 0.647 nan 8.210 nan 0.000 0.571 139 A N 9.172 131.963 122.820 -0.048 0.000 2.805 139 A HA 0.570 4.875 4.320 -0.024 0.000 0.301 139 A C -0.027 177.560 177.584 0.005 0.000 1.557 139 A CA -0.257 51.787 52.037 0.012 0.000 1.254 139 A CB -0.423 18.601 19.000 0.041 0.000 1.114 139 A HN 0.749 nan 8.150 nan 0.000 0.553 140 M N 0.460 120.066 119.600 0.010 0.000 2.644 140 M HA 0.639 5.105 4.480 -0.024 0.000 0.273 140 M C -1.076 175.234 176.300 0.017 0.000 1.253 140 M CA -1.063 54.242 55.300 0.008 0.000 0.852 140 M CB 1.196 33.793 32.600 -0.005 0.000 1.708 140 M HN 0.180 nan 8.290 nan 0.000 0.471 141 R N 1.921 122.430 120.500 0.014 0.000 2.643 141 R HA 0.252 4.577 4.340 -0.024 0.000 0.270 141 R C -0.316 175.993 176.300 0.015 0.000 1.061 141 R CA 0.165 56.276 56.100 0.017 0.000 1.107 141 R CB -0.310 29.998 30.300 0.013 0.000 0.999 141 R HN 0.948 nan 8.270 nan 0.000 0.460 142 N N 1.792 120.504 118.700 0.019 0.000 2.667 142 N HA -0.215 4.510 4.740 -0.024 0.000 0.263 142 N C -0.073 175.445 175.510 0.013 0.000 1.038 142 N CA 0.893 53.952 53.050 0.016 0.000 0.749 142 N CB -0.768 37.725 38.487 0.009 0.000 0.892 142 N HN 0.720 nan 8.380 nan 0.000 0.546 143 N N 0.740 119.453 118.700 0.022 0.000 2.443 143 N HA 0.128 4.854 4.740 -0.024 0.000 0.294 143 N C 0.650 176.171 175.510 0.018 0.000 1.289 143 N CA 0.028 53.088 53.050 0.017 0.000 0.966 143 N CB 0.221 38.723 38.487 0.024 0.000 1.122 143 N HN 0.146 nan 8.380 nan 0.000 0.569 144 D N -2.378 118.029 120.400 0.012 0.000 2.328 144 D HA 0.132 4.757 4.640 -0.024 0.000 0.226 144 D C 1.274 177.599 176.300 0.040 0.000 1.066 144 D CA 0.130 54.135 54.000 0.009 0.000 0.861 144 D CB -0.459 40.331 40.800 -0.016 0.000 0.912 144 D HN 0.570 nan 8.370 nan 0.000 0.521 145 A N 1.873 124.744 122.820 0.086 0.000 1.873 145 A HA -0.114 4.191 4.320 -0.024 0.000 0.218 145 A C -0.003 177.644 177.584 0.105 0.000 1.193 145 A CA 1.374 53.515 52.037 0.173 0.000 0.629 145 A CB -1.485 17.670 19.000 0.259 0.000 0.826 145 A HN 0.261 nan 8.150 nan 0.000 0.447 146 P HA -0.107 nan 4.420 nan 0.000 0.215 146 P C 1.715 179.012 177.300 -0.005 0.000 1.153 146 P CA 1.940 65.044 63.100 0.006 0.000 0.853 146 P CB -0.136 31.560 31.700 -0.006 0.000 0.788 147 A N -0.754 122.064 122.820 -0.004 0.000 1.933 147 A HA -0.150 4.155 4.320 -0.024 0.000 0.218 147 A C 2.195 179.758 177.584 -0.036 0.000 1.175 147 A CA 1.307 53.331 52.037 -0.021 0.000 0.628 147 A CB -1.651 17.336 19.000 -0.021 0.000 0.814 147 A HN 0.104 nan 8.150 nan 0.000 0.444 148 L N -0.616 120.599 121.223 -0.014 0.000 2.012 148 L HA -0.185 4.140 4.340 -0.024 0.000 0.210 148 L C 2.535 179.361 176.870 -0.073 0.000 1.073 148 L CA 1.265 56.084 54.840 -0.036 0.000 0.748 148 L CB -0.609 41.467 42.059 0.027 0.000 0.891 148 L HN 0.251 nan 8.230 nan 0.000 0.431 149 V N -0.228 119.679 119.914 -0.012 0.000 2.343 149 V HA -0.265 3.841 4.120 -0.024 0.000 0.247 149 V C 2.336 178.365 176.094 -0.109 0.000 1.051 149 V CA 1.835 64.109 62.300 -0.043 0.000 1.036 149 V CB -0.517 31.316 31.823 0.015 0.000 0.654 149 V HN 0.456 nan 8.190 nan 0.000 0.451 150 E N -0.097 120.065 120.200 -0.064 0.000 2.110 150 E HA -0.275 4.060 4.350 -0.024 0.000 0.193 150 E C 2.236 178.811 176.600 -0.042 0.000 0.988 150 E CA 1.376 57.756 56.400 -0.032 0.000 0.804 150 E CB -0.142 29.540 29.700 -0.030 0.000 0.745 150 E HN 0.698 nan 8.360 nan 0.000 0.458 151 E N 0.545 120.675 120.200 -0.116 0.000 2.085 151 E HA -0.193 4.143 4.350 -0.024 0.000 0.194 151 E C 2.012 178.438 176.600 -0.290 0.000 0.994 151 E CA 1.204 57.503 56.400 -0.169 0.000 0.801 151 E CB 0.181 29.770 29.700 -0.185 0.000 0.743 151 E HN 0.057 nan 8.360 nan 0.000 0.453 152 V N 0.415 120.052 119.914 -0.462 0.000 2.307 152 V HA -0.239 3.867 4.120 -0.024 0.000 0.245 152 V C 2.085 177.777 176.094 -0.670 0.000 1.045 152 V CA 1.977 63.816 62.300 -0.769 0.000 1.024 152 V CB -0.748 30.401 31.823 -1.123 0.000 0.651 152 V HN 0.431 nan 8.190 nan 0.000 0.449 153 Y N 1.887 121.790 120.300 -0.662 0.000 2.128 153 Y HA -0.256 4.278 4.550 -0.027 0.000 0.284 153 Y C 2.516 178.357 175.900 -0.098 0.000 1.154 153 Y CA 2.158 60.102 58.100 -0.260 0.000 1.149 153 Y CB -0.396 38.057 38.460 -0.013 0.000 0.976 153 Y HN 0.269 nan 8.280 nan 0.000 0.505 154 N N -0.150 118.501 118.700 -0.083 0.000 2.188 154 N HA -0.193 4.533 4.740 -0.024 0.000 0.184 154 N C 1.818 177.197 175.510 -0.219 0.000 1.018 154 N CA 1.397 54.355 53.050 -0.155 0.000 0.858 154 N CB -0.772 37.716 38.487 0.001 0.000 0.989 154 N HN 0.449 nan 8.380 nan 0.000 0.426 155 F N 1.489 121.179 119.950 -0.433 0.000 2.069 155 F HA -0.181 4.333 4.527 -0.022 0.000 0.298 155 F C 1.843 177.283 175.800 -0.600 0.000 1.113 155 F CA 1.406 59.067 58.000 -0.565 0.000 1.214 155 F CB -0.567 37.948 39.000 -0.808 0.000 0.978 155 F HN -0.149 nan 8.300 nan 0.000 0.474 156 F N 0.370 120.032 119.950 -0.480 0.000 2.163 156 F HA -0.004 4.510 4.527 -0.022 0.000 0.297 156 F C 2.702 178.294 175.800 -0.346 0.000 1.094 156 F CA 1.540 59.266 58.000 -0.457 0.000 1.290 156 F CB -1.150 37.731 39.000 -0.200 0.000 1.017 156 F HN -0.132 nan 8.300 nan 0.000 0.483 157 R N 0.467 120.833 120.500 -0.223 0.000 2.105 157 R HA -0.171 4.155 4.340 -0.024 0.000 0.239 157 R C 1.204 177.394 176.300 -0.183 0.000 1.135 157 R CA 1.899 57.854 56.100 -0.241 0.000 0.967 157 R CB -0.318 29.723 30.300 -0.431 0.000 0.861 157 R HN 0.111 nan 8.270 nan 0.000 0.442 158 D N 0.044 120.310 120.400 -0.224 0.000 2.349 158 D HA 0.037 4.663 4.640 -0.024 0.000 0.224 158 D C -0.144 176.038 176.300 -0.196 0.000 1.029 158 D CA 0.367 54.260 54.000 -0.178 0.000 0.879 158 D CB 0.251 40.953 40.800 -0.163 0.000 0.906 158 D HN 0.069 nan 8.370 nan 0.000 0.528 159 S N 0.376 115.926 115.700 -0.250 0.000 2.549 159 S HA 0.073 4.528 4.470 -0.024 0.000 0.286 159 S C 1.498 176.022 174.600 -0.127 0.000 1.314 159 S CA -0.241 57.819 58.200 -0.233 0.000 1.062 159 S CB 1.490 64.575 63.200 -0.190 0.000 0.865 159 S HN 0.169 nan 8.310 nan 0.000 0.498 160 R N 1.018 121.446 120.500 -0.120 0.000 2.115 160 R HA -0.062 4.263 4.340 -0.024 0.000 0.230 160 R C 0.299 176.572 176.300 -0.046 0.000 1.111 160 R CA 0.896 56.952 56.100 -0.074 0.000 0.976 160 R CB -0.056 30.202 30.300 -0.070 0.000 0.870 160 R HN 0.595 nan 8.270 nan 0.000 0.445 161 D N 0.322 120.694 120.400 -0.048 0.000 2.317 161 D HA 0.060 4.686 4.640 -0.024 0.000 0.252 161 D C -1.866 174.473 176.300 0.065 0.000 1.174 161 D CA -2.427 51.584 54.000 0.018 0.000 0.866 161 D CB 1.562 42.389 40.800 0.043 0.000 1.127 161 D HN -0.182 nan 8.370 nan 0.000 0.467 162 P HA -0.128 nan 4.420 nan 0.000 0.218 162 P C 1.415 178.754 177.300 0.065 0.000 1.149 162 P CA 0.435 63.563 63.100 0.046 0.000 0.817 162 P CB 0.339 32.057 31.700 0.030 0.000 0.785 163 V N -1.046 118.923 119.914 0.091 0.000 2.427 163 V HA -0.242 3.864 4.120 -0.024 0.000 0.248 163 V C 2.112 178.242 176.094 0.060 0.000 1.051 163 V CA 1.930 64.271 62.300 0.068 0.000 1.048 163 V CB -1.391 30.474 31.823 0.071 0.000 0.666 163 V HN 0.168 nan 8.190 nan 0.000 0.456 164 H N -0.035 119.061 119.070 0.044 0.000 2.423 164 H HA -0.100 4.441 4.556 -0.025 0.000 0.297 164 H C 2.416 177.789 175.328 0.075 0.000 1.075 164 H CA 1.421 57.517 56.048 0.080 0.000 1.342 164 H CB -0.120 29.687 29.762 0.076 0.000 1.395 164 H HN 0.486 nan 8.280 nan 0.000 0.530 165 Q N -0.405 119.480 119.800 0.142 0.000 2.170 165 Q HA -0.023 4.302 4.340 -0.024 0.000 0.203 165 Q C 1.565 177.603 176.000 0.064 0.000 0.976 165 Q CA 1.221 57.074 55.803 0.084 0.000 0.858 165 Q CB 0.198 28.954 28.738 0.029 0.000 0.907 165 Q HN 0.446 nan 8.270 nan 0.000 0.433 166 A N 0.060 122.895 122.820 0.025 0.000 2.460 166 A HA 0.240 4.545 4.320 -0.024 0.000 0.258 166 A C 0.212 177.755 177.584 -0.069 0.000 1.300 166 A CA -0.325 51.707 52.037 -0.008 0.000 0.913 166 A CB 0.044 19.042 19.000 -0.004 0.000 1.031 166 A HN 0.152 nan 8.150 nan 0.000 0.512 167 L N 1.148 122.290 121.223 -0.135 0.000 2.485 167 L HA 0.055 4.381 4.340 -0.024 0.000 0.275 167 L C -0.114 176.607 176.870 -0.248 0.000 1.207 167 L CA -0.307 54.394 54.840 -0.233 0.000 0.855 167 L CB 0.240 42.061 42.059 -0.396 0.000 1.114 167 L HN 0.307 nan 8.230 nan 0.000 0.485 168 N N 3.683 122.243 118.700 -0.233 0.000 2.430 168 N HA 0.205 4.930 4.740 -0.024 0.000 0.265 168 N C -0.856 174.477 175.510 -0.295 0.000 1.100 168 N CA -0.153 52.729 53.050 -0.280 0.000 0.961 168 N CB 0.956 39.320 38.487 -0.206 0.000 1.075 168 N HN 0.495 nan 8.380 nan 0.000 0.478 169 W N 1.769 122.906 121.300 -0.271 0.000 2.706 169 W HA 0.658 5.307 4.660 -0.019 0.000 0.346 169 W C -0.891 175.571 176.519 -0.096 0.000 1.071 169 W CA -1.002 56.208 57.345 -0.226 0.000 1.206 169 W CB 1.043 30.432 29.460 -0.119 0.000 1.413 169 W HN 0.158 nan 8.180 nan 0.000 0.542 170 M N 3.238 123.024 119.600 0.310 0.000 2.267 170 M HA 0.466 4.932 4.480 -0.024 0.000 0.289 170 M C -2.028 174.586 176.300 0.524 0.000 1.043 170 M CA -0.596 54.911 55.300 0.346 0.000 0.928 170 M CB 2.196 34.925 32.600 0.216 0.000 1.613 170 M HN 0.486 nan 8.290 nan 0.000 0.450 171 I N 5.929 126.818 120.570 0.532 0.000 2.321 171 I HA 0.381 4.536 4.170 -0.024 0.000 0.291 171 I C -1.152 175.233 176.117 0.447 0.000 0.998 171 I CA -0.602 60.991 61.300 0.488 0.000 1.227 171 I CB 1.326 39.596 38.000 0.450 0.000 1.368 171 I HN 0.605 nan 8.210 nan 0.000 0.466 172 L N 6.401 127.807 121.223 0.306 0.000 2.333 172 L HA 0.895 5.220 4.340 -0.024 0.000 0.280 172 L C 0.325 177.167 176.870 -0.047 0.000 1.004 172 L CA -0.119 54.839 54.840 0.198 0.000 0.820 172 L CB 1.748 43.926 42.059 0.199 0.000 1.247 172 L HN 0.834 nan 8.230 nan 0.000 0.416 173 G N 1.335 109.982 108.800 -0.254 0.000 2.340 173 G HA2 0.158 4.103 3.960 -0.024 0.000 0.299 173 G HA3 0.158 4.103 3.960 -0.024 0.000 0.299 173 G C -2.170 172.348 174.900 -0.637 0.000 1.291 173 G CA -0.580 44.215 45.100 -0.507 0.000 0.841 173 G HN 0.352 nan 8.290 nan 0.000 0.500 174 D N -0.117 119.953 120.400 -0.550 0.000 2.428 174 D HA 0.463 5.088 4.640 -0.024 0.000 0.221 174 D C 0.298 176.382 176.300 -0.360 0.000 1.123 174 D CA -0.710 53.073 54.000 -0.363 0.000 0.869 174 D CB 0.436 41.019 40.800 -0.362 0.000 1.032 174 D HN 0.109 nan 8.370 nan 0.000 0.506 175 F N 2.125 121.966 119.950 -0.182 0.000 2.743 175 F HA 0.113 4.621 4.527 -0.031 0.000 0.297 175 F C 1.571 177.378 175.800 0.011 0.000 1.131 175 F CA -0.264 57.664 58.000 -0.120 0.000 1.426 175 F CB -0.188 38.652 39.000 -0.265 0.000 1.116 175 F HN 0.369 nan 8.300 nan 0.000 0.583 176 N N 1.085 119.902 118.700 0.194 0.000 2.714 176 N HA -0.243 4.482 4.740 -0.024 0.000 0.250 176 N C -0.255 175.361 175.510 0.177 0.000 1.117 176 N CA 1.131 54.285 53.050 0.173 0.000 0.719 176 N CB -0.837 37.723 38.487 0.123 0.000 1.081 176 N HN 0.531 nan 8.380 nan 0.000 0.557 177 R N -1.812 118.833 120.500 0.242 0.000 2.692 177 R HA 0.585 4.910 4.340 -0.024 0.000 0.269 177 R C -0.897 175.578 176.300 0.291 0.000 1.030 177 R CA -0.941 55.284 56.100 0.209 0.000 0.882 177 R CB 1.214 31.610 30.300 0.159 0.000 1.250 177 R HN -0.167 nan 8.270 nan 0.000 0.465 178 E N 1.256 121.560 120.200 0.173 0.000 2.392 178 E HA 0.189 4.524 4.350 -0.024 0.000 0.259 178 E C -1.804 174.795 176.600 -0.001 0.000 1.108 178 E CA -1.900 54.564 56.400 0.106 0.000 0.916 178 E CB 0.958 30.680 29.700 0.037 0.000 0.989 178 E HN 0.397 nan 8.360 nan 0.000 0.432 179 P HA -0.259 nan 4.420 nan 0.000 0.214 179 P C 0.561 177.742 177.300 -0.199 0.000 1.163 179 P CA 2.166 64.970 63.100 -0.493 0.000 0.889 179 P CB 0.100 31.404 31.700 -0.660 0.000 0.790 180 A N -0.655 122.083 122.820 -0.137 0.000 1.972 180 A HA -0.246 4.059 4.320 -0.024 0.000 0.219 180 A C 2.134 179.690 177.584 -0.047 0.000 1.169 180 A CA 2.196 54.185 52.037 -0.080 0.000 0.635 180 A CB -1.648 17.317 19.000 -0.059 0.000 0.810 180 A HN 0.166 nan 8.150 nan 0.000 0.446 181 D N -0.849 119.536 120.400 -0.024 0.000 2.144 181 D HA -0.129 4.497 4.640 -0.024 0.000 0.200 181 D C 1.742 178.045 176.300 0.006 0.000 0.978 181 D CA 1.132 55.133 54.000 0.002 0.000 0.833 181 D CB -0.100 40.718 40.800 0.030 0.000 0.961 181 D HN 0.273 nan 8.370 nan 0.000 0.470 182 L N 0.741 121.970 121.223 0.010 0.000 2.027 182 L HA -0.068 4.257 4.340 -0.024 0.000 0.206 182 L C 2.079 178.925 176.870 -0.041 0.000 1.074 182 L CA 1.823 56.659 54.840 -0.006 0.000 0.745 182 L CB -0.944 41.106 42.059 -0.016 0.000 0.898 182 L HN -0.024 nan 8.230 nan 0.000 0.433 183 E N 0.103 120.268 120.200 -0.058 0.000 2.085 183 E HA -0.290 4.046 4.350 -0.024 0.000 0.194 183 E C 2.224 178.793 176.600 -0.052 0.000 0.994 183 E CA 2.367 58.728 56.400 -0.065 0.000 0.801 183 E CB -0.498 29.158 29.700 -0.072 0.000 0.743 183 E HN 0.630 nan 8.360 nan 0.000 0.453 184 M N -1.073 118.503 119.600 -0.041 0.000 2.557 184 M HA 0.031 4.496 4.480 -0.024 0.000 0.259 184 M C 0.534 176.816 176.300 -0.029 0.000 1.086 184 M CA 1.438 56.718 55.300 -0.033 0.000 1.096 184 M CB 0.108 32.693 32.600 -0.025 0.000 1.424 184 M HN -0.079 nan 8.290 nan 0.000 0.488 185 N N 1.152 119.835 118.700 -0.029 0.000 2.203 185 N HA 0.335 5.060 4.740 -0.024 0.000 0.207 185 N C -0.275 175.214 175.510 -0.035 0.000 1.130 185 N CA 0.059 53.094 53.050 -0.025 0.000 0.861 185 N CB 0.795 39.275 38.487 -0.012 0.000 1.005 185 N HN 0.387 nan 8.380 nan 0.000 0.507 186 L N 1.162 122.355 121.223 -0.050 0.000 2.375 186 L HA 0.225 4.550 4.340 -0.024 0.000 0.271 186 L C 1.143 177.967 176.870 -0.077 0.000 1.107 186 L CA -0.606 54.192 54.840 -0.069 0.000 0.806 186 L CB 0.878 42.885 42.059 -0.087 0.000 1.146 186 L HN 0.048 nan 8.230 nan 0.000 0.447 187 T N -1.296 113.202 114.554 -0.094 0.000 2.855 187 T HA 0.085 4.420 4.350 -0.024 0.000 0.314 187 T C 1.357 175.991 174.700 -0.110 0.000 1.077 187 T CA -0.848 61.196 62.100 -0.093 0.000 1.095 187 T CB 0.977 69.786 68.868 -0.099 0.000 0.987 187 T HN 0.285 nan 8.240 nan 0.000 0.546 188 V N 2.814 122.679 119.914 -0.081 0.000 2.252 188 V HA -0.104 4.001 4.120 -0.024 0.000 0.249 188 V C -0.345 175.689 176.094 -0.101 0.000 1.056 188 V CA 1.846 64.102 62.300 -0.074 0.000 1.022 188 V CB -1.815 29.982 31.823 -0.044 0.000 0.641 188 V HN 0.783 nan 8.190 nan 0.000 0.445 189 P HA -0.073 nan 4.420 nan 0.000 0.218 189 P C 1.862 178.970 177.300 -0.320 0.000 1.149 189 P CA 1.073 64.087 63.100 -0.142 0.000 0.817 189 P CB -0.026 31.617 31.700 -0.095 0.000 0.785 190 V N -0.186 119.457 119.914 -0.453 0.000 2.379 190 V HA -0.185 3.921 4.120 -0.024 0.000 0.245 190 V C 2.406 178.332 176.094 -0.280 0.000 1.044 190 V CA 1.570 63.550 62.300 -0.534 0.000 1.036 190 V CB -0.932 30.616 31.823 -0.459 0.000 0.664 190 V HN 0.047 nan 8.190 nan 0.000 0.453 191 R N -0.038 120.342 120.500 -0.200 0.000 2.103 191 R HA -0.162 4.163 4.340 -0.024 0.000 0.242 191 R C 2.383 178.589 176.300 -0.156 0.000 1.142 191 R CA 1.312 57.320 56.100 -0.153 0.000 0.960 191 R CB -0.333 29.905 30.300 -0.102 0.000 0.858 191 R HN 0.316 nan 8.270 nan 0.000 0.439 192 R N -0.195 120.232 120.500 -0.122 0.000 2.276 192 R HA 0.087 4.413 4.340 -0.024 0.000 0.203 192 R C 1.242 177.500 176.300 -0.070 0.000 1.017 192 R CA 0.768 56.838 56.100 -0.050 0.000 1.010 192 R CB -0.042 30.255 30.300 -0.004 0.000 0.900 192 R HN 0.205 nan 8.270 nan 0.000 0.469 193 A N 0.169 122.855 122.820 -0.223 0.000 2.465 193 A HA 0.265 4.570 4.320 -0.024 0.000 0.255 193 A C 0.097 177.079 177.584 -1.003 0.000 1.274 193 A CA 0.052 51.907 52.037 -0.303 0.000 0.920 193 A CB 0.109 19.159 19.000 0.084 0.000 1.033 193 A HN 0.225 nan 8.150 nan 0.000 0.516 194 S N -0.434 114.556 115.700 -1.183 0.000 2.656 194 S HA 0.659 5.114 4.470 -0.024 0.000 0.273 194 S C -1.180 172.960 174.600 -0.767 0.000 1.168 194 S CA -0.546 56.914 58.200 -1.233 0.000 0.817 194 S CB 1.239 64.151 63.200 -0.481 0.000 1.146 194 S HN 0.503 nan 8.310 nan 0.000 0.475 195 E N 0.237 120.220 120.200 -0.362 0.000 2.331 195 E HA 0.622 4.957 4.350 -0.024 0.000 0.275 195 E C -1.376 175.211 176.600 -0.022 0.000 0.895 195 E CA -1.055 55.312 56.400 -0.055 0.000 0.753 195 E CB 1.577 31.379 29.700 0.170 0.000 1.216 195 E HN 0.634 nan 8.360 nan 0.000 0.434 196 I N 2.984 123.542 120.570 -0.019 0.000 2.365 196 I HA 0.280 4.435 4.170 -0.024 0.000 0.291 196 I C -0.304 175.827 176.117 0.024 0.000 1.004 196 I CA -0.799 60.501 61.300 -0.000 0.000 1.311 196 I CB 0.798 38.751 38.000 -0.078 0.000 1.401 196 I HN 0.462 nan 8.210 nan 0.000 0.491 197 I N 6.407 127.035 120.570 0.098 0.000 2.359 197 I HA 0.263 4.418 4.170 -0.024 0.000 0.284 197 I C -0.152 176.043 176.117 0.129 0.000 1.018 197 I CA -0.030 61.331 61.300 0.100 0.000 1.173 197 I CB 1.084 39.162 38.000 0.130 0.000 1.326 197 I HN 0.554 nan 8.210 nan 0.000 0.462 198 S N 6.416 122.138 115.700 0.038 0.000 2.570 198 S HA 0.743 5.198 4.470 -0.024 0.000 0.286 198 S C -2.822 171.802 174.600 0.040 0.000 1.099 198 S CA -1.478 56.738 58.200 0.026 0.000 0.913 198 S CB 2.107 65.155 63.200 -0.252 0.000 1.085 198 S HN 0.285 nan 8.310 nan 0.000 0.480 199 P HA 0.386 nan 4.420 nan 0.000 0.276 199 P C 0.574 177.902 177.300 0.046 0.000 1.244 199 P CA -0.584 62.560 63.100 0.073 0.000 0.801 199 P CB 0.966 32.733 31.700 0.111 0.000 1.006 200 A N 1.524 124.366 122.820 0.037 0.000 2.067 200 A HA 0.218 4.523 4.320 -0.024 0.000 0.219 200 A C 1.264 178.873 177.584 0.042 0.000 1.158 200 A CA 1.270 53.323 52.037 0.026 0.000 0.661 200 A CB -0.866 18.145 19.000 0.019 0.000 0.801 200 A HN 0.741 nan 8.150 nan 0.000 0.452 201 A N -0.842 122.017 122.820 0.066 0.000 2.256 201 A HA 0.723 5.028 4.320 -0.024 0.000 0.318 201 A C 0.609 178.270 177.584 0.129 0.000 1.103 201 A CA -0.057 52.033 52.037 0.089 0.000 0.860 201 A CB 0.120 19.172 19.000 0.088 0.000 1.182 201 A HN 1.197 nan 8.150 nan 0.000 0.501 202 A N -0.334 122.579 122.820 0.154 0.000 2.425 202 A HA 0.463 4.768 4.320 -0.024 0.000 0.242 202 A C 1.147 178.899 177.584 0.280 0.000 1.077 202 A CA 0.600 52.743 52.037 0.176 0.000 0.781 202 A CB -0.247 18.851 19.000 0.163 0.000 1.020 202 A HN 1.617 nan 8.150 nan 0.000 0.494 203 T N -1.844 112.802 114.554 0.153 0.000 3.044 203 T HA 0.365 4.700 4.350 -0.024 0.000 0.260 203 T C 0.246 174.661 174.700 -0.476 0.000 1.019 203 T CA 0.407 62.571 62.100 0.107 0.000 0.921 203 T CB -0.429 68.555 68.868 0.194 0.000 1.053 203 T HN 0.901 nan 8.240 nan 0.000 0.533 204 Q N -0.121 119.354 119.800 -0.541 0.000 2.615 204 Q HA 0.548 4.873 4.340 -0.024 0.000 0.298 204 Q C 0.384 176.107 176.000 -0.462 0.000 1.023 204 Q CA -0.727 54.567 55.803 -0.849 0.000 0.768 204 Q CB 0.561 28.791 28.738 -0.848 0.000 1.500 204 Q HN 0.027 nan 8.270 nan 0.000 0.441 205 T N -2.855 111.493 114.554 -0.344 0.000 3.160 205 T HA 0.079 4.414 4.350 -0.024 0.000 0.257 205 T C 0.797 175.490 174.700 -0.011 0.000 1.147 205 T CA 0.639 62.717 62.100 -0.038 0.000 1.064 205 T CB -0.144 68.726 68.868 0.003 0.000 0.949 205 T HN 0.393 nan 8.240 nan 0.000 0.526 206 S N 1.002 116.666 115.700 -0.060 0.000 2.575 206 S HA 0.174 4.629 4.470 -0.024 0.000 0.237 206 S C 0.293 174.895 174.600 0.004 0.000 0.975 206 S CA -0.412 57.776 58.200 -0.021 0.000 0.960 206 S CB -0.058 63.121 63.200 -0.035 0.000 0.822 206 S HN 0.316 nan 8.310 nan 0.000 0.472 207 Q N 0.368 120.181 119.800 0.022 0.000 2.460 207 Q HA -0.158 4.167 4.340 -0.024 0.000 0.248 207 Q C -0.211 175.815 176.000 0.043 0.000 0.847 207 Q CA 0.995 56.828 55.803 0.049 0.000 1.214 207 Q CB -1.231 27.535 28.738 0.048 0.000 1.523 207 Q HN 0.546 nan 8.270 nan 0.000 0.602 208 R N -0.174 120.340 120.500 0.023 0.000 2.536 208 R HA 0.497 4.822 4.340 -0.024 0.000 0.279 208 R C -0.007 176.336 176.300 0.073 0.000 1.001 208 R CA -0.316 55.811 56.100 0.045 0.000 1.027 208 R CB 0.944 31.270 30.300 0.043 0.000 1.096 208 R HN -0.115 nan 8.270 nan 0.000 0.502 209 T N 3.405 118.025 114.554 0.110 0.000 2.929 209 T HA 0.284 4.619 4.350 -0.024 0.000 0.331 209 T C 1.110 175.994 174.700 0.307 0.000 1.120 209 T CA -0.249 61.952 62.100 0.169 0.000 0.973 209 T CB 0.201 69.128 68.868 0.098 0.000 1.036 209 T HN 0.349 nan 8.240 nan 0.000 0.502 210 L N 1.015 122.441 121.223 0.339 0.000 2.672 210 L HA 0.333 4.659 4.340 -0.024 0.000 0.236 210 L C 0.251 177.313 176.870 0.320 0.000 1.092 210 L CA 0.226 55.298 54.840 0.387 0.000 0.887 210 L CB 0.468 42.682 42.059 0.259 0.000 1.168 210 L HN 0.432 nan 8.230 nan 0.000 0.502 211 D N 0.222 120.835 120.400 0.355 0.000 2.408 211 D HA 0.509 5.134 4.640 -0.024 0.000 0.243 211 D C -1.032 175.485 176.300 0.361 0.000 1.075 211 D CA -0.023 54.089 54.000 0.187 0.000 0.832 211 D CB 1.842 42.763 40.800 0.201 0.000 1.162 211 D HN -0.007 nan 8.370 nan 0.000 0.515 212 Y N -0.364 120.135 120.300 0.332 0.000 2.963 212 Y HA 0.661 5.197 4.550 -0.024 0.000 0.322 212 Y C -1.857 174.291 175.900 0.413 0.000 1.553 212 Y CA -1.397 56.883 58.100 0.299 0.000 1.098 212 Y CB 0.649 39.241 38.460 0.219 0.000 2.098 212 Y HN 0.316 nan 8.280 nan 0.000 0.413 213 A N 0.318 123.474 122.820 0.560 0.000 2.454 213 A HA 0.816 5.122 4.320 -0.024 0.000 0.302 213 A C -1.931 175.872 177.584 0.364 0.000 1.079 213 A CA -0.848 51.452 52.037 0.439 0.000 0.731 213 A CB 1.773 20.965 19.000 0.321 0.000 1.299 213 A HN 0.877 nan 8.150 nan 0.000 0.413 214 V N 1.229 121.340 119.914 0.328 0.000 2.407 214 V HA 0.673 4.779 4.120 -0.024 0.000 0.291 214 V C 0.354 176.579 176.094 0.218 0.000 1.018 214 V CA -0.322 62.106 62.300 0.213 0.000 0.842 214 V CB 1.151 33.083 31.823 0.181 0.000 0.996 214 V HN 1.274 nan 8.190 nan 0.000 0.426 215 A N 3.573 126.424 122.820 0.051 0.000 2.312 215 A HA 1.006 5.312 4.320 -0.024 0.000 0.326 215 A C 0.308 177.592 177.584 -0.500 0.000 1.172 215 A CA 0.133 52.118 52.037 -0.087 0.000 0.821 215 A CB 1.471 20.492 19.000 0.036 0.000 1.166 215 A HN 1.257 nan 8.150 nan 0.000 0.493 216 G N 0.500 108.640 108.800 -1.100 0.000 2.645 216 G HA2 0.533 4.478 3.960 -0.024 0.000 0.292 216 G HA3 0.533 4.478 3.960 -0.024 0.000 0.292 216 G C -1.860 172.131 174.900 -1.515 0.000 1.415 216 G CA -0.530 43.551 45.100 -1.697 0.000 0.785 216 G HN 0.807 nan 8.290 nan 0.000 0.483 217 N N -0.703 117.548 118.700 -0.749 0.000 2.455 217 N HA 0.223 4.949 4.740 -0.024 0.000 0.285 217 N C 0.325 175.921 175.510 0.142 0.000 1.080 217 N CA -0.395 52.500 53.050 -0.259 0.000 0.932 217 N CB 2.176 40.645 38.487 -0.031 0.000 1.610 217 N HN 0.213 nan 8.380 nan 0.000 0.493 218 S N 1.174 117.064 115.700 0.318 0.000 2.522 218 S HA -0.021 4.434 4.470 -0.024 0.000 0.227 218 S C 1.620 176.289 174.600 0.115 0.000 0.986 218 S CA 0.927 59.261 58.200 0.223 0.000 0.929 218 S CB 0.158 63.363 63.200 0.009 0.000 0.769 218 S HN 0.605 nan 8.310 nan 0.000 0.529 219 V N -3.311 116.667 119.914 0.108 0.000 3.359 219 V HA 0.723 4.829 4.120 -0.024 0.000 0.245 219 V C 0.377 176.523 176.094 0.087 0.000 1.247 219 V CA 0.285 62.632 62.300 0.079 0.000 1.145 219 V CB 0.023 31.871 31.823 0.042 0.000 0.906 219 V HN 0.235 nan 8.190 nan 0.000 0.464 220 A N 0.511 123.381 122.820 0.084 0.000 2.768 220 A HA 0.681 4.986 4.320 -0.024 0.000 0.299 220 A C -1.245 176.387 177.584 0.080 0.000 1.171 220 A CA -0.229 51.850 52.037 0.071 0.000 0.759 220 A CB 0.475 19.488 19.000 0.022 0.000 1.267 220 A HN 0.391 nan 8.150 nan 0.000 0.421 221 F N 2.233 122.157 119.950 -0.044 0.000 2.410 221 F HA 0.757 5.271 4.527 -0.021 0.000 0.348 221 F C 0.240 175.998 175.800 -0.070 0.000 1.106 221 F CA -0.396 57.552 58.000 -0.086 0.000 1.163 221 F CB 0.923 39.871 39.000 -0.086 0.000 1.129 221 F HN 0.507 nan 8.300 nan 0.000 0.516 222 R N 5.903 125.836 120.500 -0.945 0.000 2.561 222 R HA 0.448 4.773 4.340 -0.024 0.000 0.297 222 R C -2.659 172.916 176.300 -1.209 0.000 0.969 222 R CA -1.992 53.589 56.100 -0.865 0.000 0.879 222 R CB 1.236 31.297 30.300 -0.398 0.000 1.178 222 R HN 0.396 nan 8.270 nan 0.000 0.445 223 P HA 0.011 nan 4.420 nan 0.000 0.265 223 P C -0.669 176.463 177.300 -0.280 0.000 1.187 223 P CA 0.265 63.077 63.100 -0.479 0.000 0.766 223 P CB 0.718 32.317 31.700 -0.169 0.000 0.820 224 S N 3.372 118.992 115.700 -0.134 0.000 2.509 224 S HA 0.448 4.903 4.470 -0.024 0.000 0.297 224 S C -2.170 172.420 174.600 -0.017 0.000 1.118 224 S CA -1.146 57.013 58.200 -0.067 0.000 1.074 224 S CB 0.819 64.007 63.200 -0.019 0.000 1.038 224 S HN 0.365 nan 8.310 nan 0.000 0.498 225 P HA 0.245 nan 4.420 nan 0.000 0.226 225 P C -1.066 176.251 177.300 0.028 0.000 1.783 225 P CA 0.048 63.151 63.100 0.006 0.000 0.980 225 P CB -0.451 31.249 31.700 -0.001 0.000 1.967 226 L N 1.029 122.277 121.223 0.042 0.000 2.331 226 L HA 0.489 4.815 4.340 -0.024 0.000 0.275 226 L C 0.650 177.555 176.870 0.058 0.000 1.022 226 L CA -0.676 54.202 54.840 0.062 0.000 0.812 226 L CB 1.710 43.822 42.059 0.088 0.000 1.257 226 L HN 0.054 nan 8.230 nan 0.000 0.435 227 Q N 1.335 121.171 119.800 0.061 0.000 2.389 227 Q HA 0.695 5.020 4.340 -0.024 0.000 0.277 227 Q C -1.162 174.879 176.000 0.068 0.000 1.082 227 Q CA -0.786 55.050 55.803 0.055 0.000 0.810 227 Q CB 2.945 31.706 28.738 0.037 0.000 1.374 227 Q HN 0.730 nan 8.270 nan 0.000 0.422 228 A N 0.470 123.333 122.820 0.072 0.000 2.325 228 A HA 0.941 5.246 4.320 -0.024 0.000 0.333 228 A C -0.224 177.399 177.584 0.065 0.000 1.155 228 A CA -0.037 52.052 52.037 0.087 0.000 0.814 228 A CB 1.448 20.523 19.000 0.125 0.000 1.206 228 A HN 0.706 nan 8.150 nan 0.000 0.482 229 G N 0.069 108.902 108.800 0.056 0.000 2.695 229 G HA2 0.529 4.475 3.960 -0.024 0.000 0.290 229 G HA3 0.529 4.475 3.960 -0.024 0.000 0.290 229 G C -1.065 173.853 174.900 0.031 0.000 1.410 229 G CA -0.654 44.468 45.100 0.037 0.000 0.844 229 G HN 0.472 nan 8.290 nan 0.000 0.478 230 I N 1.654 122.236 120.570 0.021 0.000 2.379 230 I HA 0.184 4.340 4.170 -0.024 0.000 0.290 230 I C 0.671 176.733 176.117 -0.091 0.000 1.063 230 I CA -0.607 60.701 61.300 0.013 0.000 1.351 230 I CB 0.716 38.731 38.000 0.025 0.000 1.410 230 I HN 0.020 nan 8.210 nan 0.000 0.505 231 V N 8.662 128.465 119.914 -0.185 0.000 2.572 231 V HA 0.003 4.108 4.120 -0.024 0.000 0.291 231 V C 0.142 175.945 176.094 -0.485 0.000 1.039 231 V CA -0.006 62.023 62.300 -0.453 0.000 1.055 231 V CB -0.515 30.882 31.823 -0.710 0.000 0.969 231 V HN 0.754 nan 8.190 nan 0.000 0.482 232 Y N 1.887 122.125 120.300 -0.103 0.000 4.490 232 Y HA -0.248 4.287 4.550 -0.025 0.000 0.233 232 Y C 1.841 177.651 175.900 -0.150 0.000 1.101 232 Y CA 0.698 58.724 58.100 -0.124 0.000 2.010 232 Y CB -2.239 36.131 38.460 -0.150 0.000 1.622 232 Y HN 0.705 nan 8.280 nan 0.000 0.675 233 G N -0.290 108.480 108.800 -0.052 0.000 2.470 233 G HA2 0.008 3.954 3.960 -0.024 0.000 0.220 233 G HA3 0.008 3.954 3.960 -0.024 0.000 0.220 233 G C 1.573 176.429 174.900 -0.074 0.000 1.121 233 G CA 0.947 45.988 45.100 -0.099 0.000 0.766 233 G HN 0.782 nan 8.290 nan 0.000 0.553 234 A N 0.088 122.889 122.820 -0.031 0.000 2.218 234 A HA 0.357 4.662 4.320 -0.024 0.000 0.209 234 A C 1.421 178.990 177.584 -0.025 0.000 1.168 234 A CA 0.004 52.026 52.037 -0.025 0.000 0.804 234 A CB -0.023 18.971 19.000 -0.010 0.000 0.834 234 A HN 0.523 nan 8.150 nan 0.000 0.482 235 R N -0.838 119.650 120.500 -0.020 0.000 2.668 235 R HA 0.642 4.967 4.340 -0.024 0.000 0.279 235 R C -0.417 175.842 176.300 -0.069 0.000 0.976 235 R CA -0.888 55.190 56.100 -0.037 0.000 0.978 235 R CB 1.142 31.420 30.300 -0.038 0.000 1.133 235 R HN -0.023 nan 8.270 nan 0.000 0.484 236 R N 1.570 122.033 120.500 -0.062 0.000 2.196 236 R HA 0.200 4.526 4.340 -0.024 0.000 0.340 236 R C -0.796 175.467 176.300 -0.062 0.000 1.043 236 R CA -0.099 55.963 56.100 -0.063 0.000 0.883 236 R CB 1.347 31.623 30.300 -0.040 0.000 1.078 236 R HN 0.697 nan 8.270 nan 0.000 0.462 237 T N 3.160 117.675 114.554 -0.065 0.000 2.929 237 T HA 0.262 4.598 4.350 -0.024 0.000 0.284 237 T C 0.047 174.748 174.700 0.002 0.000 1.014 237 T CA -0.802 61.264 62.100 -0.057 0.000 1.051 237 T CB 1.693 70.510 68.868 -0.086 0.000 1.028 237 T HN 0.368 nan 8.240 nan 0.000 0.485 238 Q N 2.088 121.891 119.800 0.005 0.000 2.773 238 Q HA 0.400 4.725 4.340 -0.024 0.000 0.373 238 Q C -0.664 175.374 176.000 0.063 0.000 0.940 238 Q CA -0.138 55.688 55.803 0.038 0.000 1.015 238 Q CB 0.267 29.018 28.738 0.021 0.000 1.349 238 Q HN 0.617 nan 8.270 nan 0.000 0.413 239 I N 0.061 120.697 120.570 0.111 0.000 2.498 239 I HA 0.221 4.376 4.170 -0.024 0.000 0.301 239 I C 1.043 177.270 176.117 0.182 0.000 0.984 239 I CA -0.683 60.717 61.300 0.167 0.000 1.204 239 I CB 1.850 40.007 38.000 0.262 0.000 1.362 239 I HN 0.098 nan 8.210 nan 0.000 0.471 240 S N 2.652 118.448 115.700 0.160 0.000 2.871 240 S HA 0.100 4.556 4.470 -0.024 0.000 0.254 240 S C 0.140 174.810 174.600 0.117 0.000 1.088 240 S CA -0.002 58.268 58.200 0.117 0.000 1.166 240 S CB -0.463 62.786 63.200 0.082 0.000 0.826 240 S HN 0.590 nan 8.310 nan 0.000 0.471 241 S N 0.128 115.945 115.700 0.194 0.000 2.513 241 S HA 0.382 4.837 4.470 -0.024 0.000 0.299 241 S C 0.062 174.779 174.600 0.194 0.000 1.087 241 S CA -0.737 57.567 58.200 0.172 0.000 1.012 241 S CB 1.123 64.434 63.200 0.186 0.000 1.044 241 S HN 0.300 nan 8.310 nan 0.000 0.485 242 D N 1.617 122.078 120.400 0.100 0.000 2.349 242 D HA 0.089 4.714 4.640 -0.024 0.000 0.224 242 D C 0.104 176.214 176.300 -0.317 0.000 1.029 242 D CA 0.745 54.718 54.000 -0.045 0.000 0.879 242 D CB 0.004 40.749 40.800 -0.093 0.000 0.906 242 D HN 0.563 nan 8.370 nan 0.000 0.528 243 H N -0.184 118.817 119.070 -0.115 0.000 2.479 243 H HA 0.240 4.781 4.556 -0.025 0.000 0.335 243 H C -0.240 175.184 175.328 0.161 0.000 1.142 243 H CA -0.500 55.439 56.048 -0.182 0.000 1.234 243 H CB 1.086 30.814 29.762 -0.057 0.000 1.503 243 H HN -0.184 nan 8.280 nan 0.000 0.510 244 F N 1.800 121.965 119.950 0.360 0.000 2.425 244 F HA 0.308 4.822 4.527 -0.021 0.000 0.331 244 F C -1.972 173.941 175.800 0.189 0.000 1.085 244 F CA -3.460 54.676 58.000 0.227 0.000 1.028 244 F CB 0.243 39.313 39.000 0.118 0.000 1.177 244 F HN 0.294 nan 8.300 nan 0.000 0.487 245 P HA 0.207 nan 4.420 nan 0.000 0.271 245 P C -0.856 176.465 177.300 0.035 0.000 1.216 245 P CA -0.096 62.963 63.100 -0.068 0.000 0.776 245 P CB 0.902 32.337 31.700 -0.441 0.000 0.881 246 V N 2.935 122.899 119.914 0.084 0.000 2.531 246 V HA 0.641 4.747 4.120 -0.024 0.000 0.301 246 V C 0.625 176.756 176.094 0.062 0.000 1.034 246 V CA -0.434 61.923 62.300 0.096 0.000 0.865 246 V CB 1.823 33.753 31.823 0.178 0.000 0.995 246 V HN 0.730 nan 8.190 nan 0.000 0.424 247 G N 3.099 111.914 108.800 0.024 0.000 2.400 247 G HA2 0.662 4.607 3.960 -0.024 0.000 0.333 247 G HA3 0.662 4.607 3.960 -0.024 0.000 0.333 247 G C -1.237 173.700 174.900 0.062 0.000 1.143 247 G CA -0.525 44.587 45.100 0.019 0.000 0.914 247 G HN 0.556 nan 8.290 nan 0.000 0.480 248 V N 1.187 121.151 119.914 0.083 0.000 2.588 248 V HA 0.816 4.921 4.120 -0.024 0.000 0.304 248 V C -0.019 176.137 176.094 0.103 0.000 1.042 248 V CA -0.328 62.036 62.300 0.107 0.000 0.877 248 V CB 1.246 33.160 31.823 0.151 0.000 0.996 248 V HN 1.304 nan 8.190 nan 0.000 0.425 249 S N 3.848 119.603 115.700 0.091 0.000 2.655 249 S HA 0.543 4.998 4.470 -0.024 0.000 0.266 249 S C -0.838 173.806 174.600 0.073 0.000 1.149 249 S CA -1.094 57.161 58.200 0.091 0.000 0.818 249 S CB 1.512 64.753 63.200 0.068 0.000 1.130 249 S HN 0.631 nan 8.310 nan 0.000 0.476 250 R N 1.292 121.832 120.500 0.066 0.000 2.522 250 R HA 0.129 4.454 4.340 -0.024 0.000 0.284 250 R C 1.085 177.406 176.300 0.034 0.000 1.032 250 R CA -0.114 56.015 56.100 0.049 0.000 1.049 250 R CB 0.360 30.685 30.300 0.041 0.000 0.956 250 R HN 0.772 nan 8.270 nan 0.000 0.422 251 R N 0.000 120.517 120.500 0.029 0.000 2.786 251 R HA 0.000 4.325 4.340 -0.024 0.000 0.208 251 R CA 0.000 56.113 56.100 0.021 0.000 0.921 251 R CB 0.000 30.311 30.300 0.018 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535