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 3e5r_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKIKIGINGF GRIGRLVARV ALQSEDVELV AVNDPFITTD YMTYMFKYDT DATA SEQUENCE VHGQWKHSDI KIKDSKTLLL GEKPVTVFGI RNPDEIPWAE AGAEYVVEST DATA SEQUENCE GVFTDKEKAA AHLKGGAKKV VISAPSKDAP MFVCGVNEDK YTSDIDIVSN DATA SEQUENCE ASCTTNCLAP LAKVIHDNFG IIEGLMTTVH AITATQKTVD GPSSKDWRGG DATA SEQUENCE RAASFNIIPS STGAAKAVGK VLPDLNGKLT GMSFRVPTVD VSVVDLTVRI DATA SEQUENCE EKAASYDAIK SAIKSASEGK LKGIIGYVEE DLVSTDFVGD SRSSIFDAKA DATA SEQUENCE GIALNDNFVK LVAWYDNEWG YSNRVIDLIR HMAKTQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.102 45.100 0.002 0.000 0.502 3 K N 0.916 121.313 120.400 -0.005 0.000 6.478 3 K HA -0.186 4.134 4.320 0.000 0.000 0.706 3 K C 0.110 176.708 176.600 -0.004 0.000 2.136 3 K CA 0.225 56.508 56.287 -0.008 0.000 1.616 3 K CB -1.152 31.347 32.500 -0.002 0.000 1.834 3 K HN 0.425 nan 8.250 nan 0.000 0.304 4 I N 4.904 125.460 120.570 -0.024 0.000 2.505 4 I HA -0.010 4.160 4.170 0.000 0.000 0.287 4 I C 0.802 176.916 176.117 -0.005 0.000 1.104 4 I CA 0.145 61.432 61.300 -0.022 0.000 1.387 4 I CB 0.475 38.401 38.000 -0.122 0.000 1.404 4 I HN 0.334 nan 8.210 nan 0.000 0.528 5 K N 8.031 128.458 120.400 0.045 0.000 2.227 5 K HA 0.578 4.898 4.320 0.000 0.000 0.280 5 K C -0.417 176.214 176.600 0.051 0.000 1.041 5 K CA -0.360 55.951 56.287 0.040 0.000 0.905 5 K CB 1.225 33.753 32.500 0.047 0.000 1.068 5 K HN 0.569 nan 8.250 nan 0.000 0.470 6 I N -1.517 119.056 120.570 0.006 0.000 2.892 6 I HA 0.762 4.933 4.170 0.000 0.000 0.306 6 I C -0.309 175.771 176.117 -0.061 0.000 1.078 6 I CA -0.917 60.365 61.300 -0.030 0.000 1.032 6 I CB 2.367 40.333 38.000 -0.056 0.000 1.229 6 I HN 0.543 nan 8.210 nan 0.000 0.435 7 G N 4.409 113.090 108.800 -0.198 0.000 2.498 7 G HA2 0.766 4.726 3.960 0.000 0.000 0.312 7 G HA3 0.766 4.726 3.960 0.000 0.000 0.312 7 G C -1.263 173.482 174.900 -0.259 0.000 1.230 7 G CA -0.850 44.113 45.100 -0.229 0.000 0.968 7 G HN 0.637 nan 8.290 nan 0.000 0.481 8 I N 0.975 121.562 120.570 0.028 0.000 2.466 8 I HA 0.257 4.428 4.170 0.000 0.000 0.289 8 I C -0.960 175.356 176.117 0.332 0.000 1.026 8 I CA -0.919 60.451 61.300 0.116 0.000 1.078 8 I CB 2.440 40.556 38.000 0.194 0.000 1.249 8 I HN 0.332 nan 8.210 nan 0.000 0.429 9 N N 4.425 123.300 118.700 0.291 0.000 2.469 9 N HA 0.621 5.361 4.740 0.000 0.000 0.253 9 N C -0.360 175.371 175.510 0.368 0.000 0.970 9 N CA 0.094 53.407 53.050 0.439 0.000 0.940 9 N CB 1.360 40.164 38.487 0.528 0.000 1.128 9 N HN 0.870 nan 8.380 nan 0.000 0.503 10 G N 2.927 111.947 108.800 0.366 0.000 3.035 10 G HA2 -0.184 3.776 3.960 0.000 0.000 0.674 10 G HA3 -0.184 3.776 3.960 0.000 0.000 0.674 10 G C -0.768 174.351 174.900 0.365 0.000 1.159 10 G CA -0.821 44.483 45.100 0.339 0.000 1.098 10 G HN 0.476 nan 8.290 nan 0.000 0.473 11 F N 3.629 123.673 119.950 0.158 0.000 2.871 11 F HA 0.516 5.043 4.527 -0.001 0.000 0.317 11 F C 1.202 177.065 175.800 0.105 0.000 1.193 11 F CA -0.053 58.019 58.000 0.119 0.000 1.311 11 F CB -0.118 38.937 39.000 0.092 0.000 1.380 11 F HN 0.609 nan 8.300 nan 0.000 0.557 12 G N 0.936 109.787 108.800 0.085 0.000 2.773 12 G HA2 0.145 4.105 3.960 0.000 0.000 0.186 12 G HA3 0.145 4.105 3.960 0.000 0.000 0.186 12 G C 1.094 175.963 174.900 -0.052 0.000 1.411 12 G CA -0.368 44.742 45.100 0.017 0.000 1.054 12 G HN 0.104 nan 8.290 nan 0.000 0.579 13 R N -0.705 119.799 120.500 0.006 0.000 2.083 13 R HA -0.055 4.285 4.340 0.000 0.000 0.237 13 R C 2.375 178.700 176.300 0.042 0.000 1.137 13 R CA 0.911 57.027 56.100 0.027 0.000 0.951 13 R CB -0.876 29.466 30.300 0.070 0.000 0.851 13 R HN 0.399 nan 8.270 nan 0.000 0.434 14 I N -0.415 120.198 120.570 0.071 0.000 2.277 14 I HA -0.049 4.121 4.170 0.000 0.000 0.243 14 I C 2.412 178.573 176.117 0.074 0.000 1.094 14 I CA 1.304 62.668 61.300 0.107 0.000 1.393 14 I CB -1.799 36.298 38.000 0.162 0.000 1.078 14 I HN 0.186 nan 8.210 nan 0.000 0.417 15 G N 1.478 110.322 108.800 0.073 0.000 2.491 15 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 15 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 15 G C 1.855 176.751 174.900 -0.007 0.000 1.180 15 G CA 0.588 45.754 45.100 0.108 0.000 0.774 15 G HN 0.327 nan 8.290 nan 0.000 0.562 16 R N -0.180 120.130 120.500 -0.317 0.000 2.075 16 R HA 0.088 4.428 4.340 0.000 0.000 0.232 16 R C 2.669 178.940 176.300 -0.048 0.000 1.126 16 R CA 0.919 56.737 56.100 -0.470 0.000 0.963 16 R CB -0.493 29.414 30.300 -0.654 0.000 0.858 16 R HN 0.355 nan 8.270 nan 0.000 0.435 17 L N 0.309 121.535 121.223 0.005 0.000 2.156 17 L HA -0.096 4.245 4.340 0.000 0.000 0.208 17 L C 2.352 179.273 176.870 0.085 0.000 1.095 17 L CA 0.604 55.523 54.840 0.132 0.000 0.770 17 L CB -0.302 41.855 42.059 0.163 0.000 0.914 17 L HN -0.018 nan 8.230 nan 0.000 0.439 18 V N 0.200 120.135 119.914 0.035 0.000 2.515 18 V HA -0.258 3.862 4.120 0.000 0.000 0.250 18 V C 2.744 178.866 176.094 0.047 0.000 1.058 18 V CA 1.686 63.981 62.300 -0.009 0.000 1.064 18 V CB -0.758 31.070 31.823 0.009 0.000 0.675 18 V HN 0.466 nan 8.190 nan 0.000 0.461 19 A N 0.086 122.984 122.820 0.130 0.000 1.898 19 A HA -0.199 4.122 4.320 0.000 0.000 0.216 19 A C 2.396 180.094 177.584 0.190 0.000 1.181 19 A CA 1.620 53.756 52.037 0.164 0.000 0.620 19 A CB -0.448 18.724 19.000 0.287 0.000 0.819 19 A HN 0.489 nan 8.150 nan 0.000 0.442 20 R N -0.586 120.090 120.500 0.293 0.000 2.083 20 R HA -0.106 4.234 4.340 0.000 0.000 0.237 20 R C 2.066 178.611 176.300 0.408 0.000 1.137 20 R CA 1.578 57.922 56.100 0.406 0.000 0.951 20 R CB -0.754 29.867 30.300 0.536 0.000 0.851 20 R HN 0.398 nan 8.270 nan 0.000 0.434 21 V N 1.207 121.237 119.914 0.194 0.000 2.332 21 V HA -0.269 3.851 4.120 0.000 0.000 0.248 21 V C 2.517 178.642 176.094 0.051 0.000 1.055 21 V CA 2.031 64.350 62.300 0.033 0.000 1.038 21 V CB -0.806 30.873 31.823 -0.240 0.000 0.651 21 V HN 0.421 nan 8.190 nan 0.000 0.450 22 A N -0.276 122.567 122.820 0.039 0.000 1.877 22 A HA -0.140 4.180 4.320 0.000 0.000 0.216 22 A C 2.180 179.807 177.584 0.072 0.000 1.186 22 A CA 1.737 53.787 52.037 0.021 0.000 0.620 22 A CB -0.591 18.407 19.000 -0.003 0.000 0.822 22 A HN 0.500 nan 8.150 nan 0.000 0.443 23 L N -0.808 120.499 121.223 0.141 0.000 2.265 23 L HA -0.149 4.191 4.340 0.000 0.000 0.215 23 L C 2.479 179.512 176.870 0.272 0.000 1.117 23 L CA 0.830 55.798 54.840 0.215 0.000 0.782 23 L CB -0.191 42.019 42.059 0.251 0.000 0.914 23 L HN 0.392 nan 8.230 nan 0.000 0.441 24 Q N -0.534 119.405 119.800 0.232 0.000 2.384 24 Q HA 0.090 4.430 4.340 0.000 0.000 0.207 24 Q C 1.065 177.071 176.000 0.010 0.000 0.904 24 Q CA 0.185 56.021 55.803 0.054 0.000 0.933 24 Q CB 0.507 29.225 28.738 -0.034 0.000 1.077 24 Q HN 0.535 nan 8.270 nan 0.000 0.522 25 S N 0.250 115.967 115.700 0.029 0.000 2.655 25 S HA 0.129 4.600 4.470 0.000 0.000 0.265 25 S C 0.800 175.399 174.600 -0.002 0.000 1.240 25 S CA -0.320 57.879 58.200 -0.002 0.000 0.986 25 S CB 0.820 64.008 63.200 -0.019 0.000 0.985 25 S HN 0.274 nan 8.310 nan 0.000 0.562 26 E N -0.681 119.512 120.200 -0.012 0.000 2.511 26 E HA 0.134 4.484 4.350 0.000 0.000 0.209 26 E C 0.073 176.663 176.600 -0.016 0.000 0.986 26 E CA 0.078 56.472 56.400 -0.010 0.000 0.974 26 E CB -0.010 29.684 29.700 -0.010 0.000 1.030 26 E HN 0.736 nan 8.360 nan 0.000 0.490 27 D N 0.627 121.010 120.400 -0.028 0.000 2.441 27 D HA 0.055 4.695 4.640 0.000 0.000 0.210 27 D C 0.262 176.532 176.300 -0.051 0.000 1.102 27 D CA -0.084 53.893 54.000 -0.039 0.000 0.840 27 D CB 0.481 41.250 40.800 -0.050 0.000 0.990 27 D HN 0.032 nan 8.370 nan 0.000 0.505 28 V N 0.561 120.446 119.914 -0.048 0.000 2.604 28 V HA 0.422 4.542 4.120 0.000 0.000 0.305 28 V C -0.596 175.479 176.094 -0.031 0.000 1.043 28 V CA -0.933 61.332 62.300 -0.059 0.000 0.888 28 V CB 2.337 34.109 31.823 -0.085 0.000 0.995 28 V HN 0.037 nan 8.190 nan 0.000 0.429 29 E N 3.420 123.604 120.200 -0.027 0.000 2.182 29 E HA 0.415 4.765 4.350 0.000 0.000 0.258 29 E C -1.232 175.359 176.600 -0.016 0.000 0.879 29 E CA -0.601 55.791 56.400 -0.013 0.000 0.754 29 E CB 1.675 31.372 29.700 -0.004 0.000 1.162 29 E HN 0.665 nan 8.360 nan 0.000 0.419 30 L N 6.112 127.323 121.223 -0.021 0.000 2.361 30 L HA 0.100 4.441 4.340 0.000 0.000 0.278 30 L C 0.915 177.767 176.870 -0.029 0.000 1.113 30 L CA -0.024 54.798 54.840 -0.029 0.000 0.849 30 L CB 0.933 42.963 42.059 -0.049 0.000 1.155 30 L HN 0.649 nan 8.230 nan 0.000 0.452 31 V N 1.578 121.489 119.914 -0.006 0.000 3.523 31 V HA 0.560 4.680 4.120 0.000 0.000 0.255 31 V C 0.500 176.588 176.094 -0.010 0.000 1.226 31 V CA 0.606 62.905 62.300 -0.000 0.000 1.092 31 V CB 0.231 32.075 31.823 0.036 0.000 0.817 31 V HN 0.726 nan 8.190 nan 0.000 0.458 32 A N -0.539 122.302 122.820 0.036 0.000 2.612 32 A HA 0.830 5.150 4.320 0.000 0.000 0.293 32 A C -1.361 176.286 177.584 0.106 0.000 1.075 32 A CA -0.351 51.698 52.037 0.020 0.000 0.680 32 A CB 2.075 21.160 19.000 0.143 0.000 1.279 32 A HN 0.546 nan 8.150 nan 0.000 0.411 33 V N 1.167 121.068 119.914 -0.020 0.000 2.808 33 V HA 0.581 4.701 4.120 0.000 0.000 0.308 33 V C -0.754 175.369 176.094 0.048 0.000 1.099 33 V CA -0.678 61.627 62.300 0.009 0.000 0.920 33 V CB 2.179 33.788 31.823 -0.357 0.000 1.014 33 V HN 0.979 nan 8.190 nan 0.000 0.425 34 N N 2.273 121.105 118.700 0.221 0.000 2.314 34 N HA 0.619 5.359 4.740 0.000 0.000 0.294 34 N C -1.743 173.874 175.510 0.180 0.000 1.029 34 N CA -0.312 52.850 53.050 0.187 0.000 0.845 34 N CB 1.813 40.401 38.487 0.169 0.000 1.321 34 N HN 0.756 nan 8.380 nan 0.000 0.481 35 D N 3.616 124.085 120.400 0.116 0.000 2.300 35 D HA 0.157 4.797 4.640 0.000 0.000 0.218 35 D C -2.329 173.998 176.300 0.045 0.000 1.326 35 D CA -0.925 53.162 54.000 0.146 0.000 0.942 35 D CB 2.002 42.932 40.800 0.215 0.000 1.495 35 D HN 0.396 nan 8.370 nan 0.000 0.545 36 P HA 0.016 nan 4.420 nan 0.000 0.234 36 P C 0.859 177.921 177.300 -0.396 0.000 1.167 36 P CA 0.306 63.227 63.100 -0.298 0.000 0.763 36 P CB -0.028 31.395 31.700 -0.461 0.000 0.835 37 F N -0.249 119.780 119.950 0.132 0.000 2.695 37 F HA 0.338 4.865 4.527 -0.001 0.000 0.303 37 F C 1.206 177.123 175.800 0.195 0.000 1.091 37 F CA -0.017 58.073 58.000 0.150 0.000 1.300 37 F CB 0.167 39.252 39.000 0.141 0.000 1.071 37 F HN -0.238 nan 8.300 nan 0.000 0.578 38 I N 0.818 121.555 120.570 0.277 0.000 2.542 38 I HA 0.133 4.303 4.170 0.000 0.000 0.278 38 I C 0.229 176.467 176.117 0.202 0.000 1.069 38 I CA -0.720 60.738 61.300 0.264 0.000 1.100 38 I CB 1.036 39.117 38.000 0.136 0.000 1.204 38 I HN -0.040 nan 8.210 nan 0.000 0.470 39 T N 0.172 114.878 114.554 0.253 0.000 2.788 39 T HA -0.004 4.346 4.350 0.000 0.000 0.333 39 T C 1.307 176.087 174.700 0.132 0.000 1.090 39 T CA 0.104 62.297 62.100 0.156 0.000 1.094 39 T CB 0.729 69.686 68.868 0.148 0.000 0.999 39 T HN 0.556 nan 8.240 nan 0.000 0.549 40 T N 0.859 115.449 114.554 0.061 0.000 2.665 40 T HA -0.146 4.204 4.350 0.000 0.000 0.268 40 T C 1.616 176.364 174.700 0.081 0.000 1.035 40 T CA 1.916 64.029 62.100 0.021 0.000 1.151 40 T CB -0.683 68.177 68.868 -0.014 0.000 0.862 40 T HN 0.831 nan 8.240 nan 0.000 0.438 41 D N -0.330 120.139 120.400 0.115 0.000 2.092 41 D HA -0.125 4.515 4.640 0.000 0.000 0.193 41 D C 1.788 178.249 176.300 0.268 0.000 0.994 41 D CA 0.839 54.930 54.000 0.151 0.000 0.828 41 D CB -0.242 40.628 40.800 0.117 0.000 0.963 41 D HN 0.293 nan 8.370 nan 0.000 0.450 42 Y N 0.547 120.925 120.300 0.130 0.000 2.274 42 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 42 Y C 2.087 178.158 175.900 0.284 0.000 1.145 42 Y CA 1.032 59.251 58.100 0.198 0.000 1.203 42 Y CB -0.619 37.941 38.460 0.168 0.000 0.984 42 Y HN 0.065 nan 8.280 nan 0.000 0.533 43 M N -0.548 119.210 119.600 0.263 0.000 2.117 43 M HA -0.213 4.267 4.480 0.000 0.000 0.262 43 M C 2.198 178.663 176.300 0.275 0.000 1.065 43 M CA 2.344 57.762 55.300 0.197 0.000 1.114 43 M CB -0.332 32.265 32.600 -0.005 0.000 1.361 43 M HN 0.432 nan 8.290 nan 0.000 0.408 44 T N -2.058 112.637 114.554 0.235 0.000 2.788 44 T HA -0.254 4.096 4.350 0.000 0.000 0.268 44 T C 1.586 176.478 174.700 0.319 0.000 1.044 44 T CA 1.521 63.762 62.100 0.235 0.000 1.139 44 T CB -0.879 68.103 68.868 0.190 0.000 0.867 44 T HN 0.585 nan 8.240 nan 0.000 0.454 45 Y N 1.497 121.969 120.300 0.287 0.000 2.184 45 Y HA 0.169 4.720 4.550 0.001 0.000 0.290 45 Y C 2.495 178.586 175.900 0.319 0.000 1.129 45 Y CA 1.122 59.437 58.100 0.359 0.000 1.144 45 Y CB -0.283 38.429 38.460 0.421 0.000 0.995 45 Y HN 0.089 nan 8.280 nan 0.000 0.513 46 M N -1.107 118.618 119.600 0.209 0.000 2.229 46 M HA -0.147 4.333 4.480 0.000 0.000 0.264 46 M C 1.948 178.234 176.300 -0.023 0.000 1.063 46 M CA 1.783 57.085 55.300 0.004 0.000 1.114 46 M CB -0.426 32.166 32.600 -0.013 0.000 1.387 46 M HN 0.441 nan 8.290 nan 0.000 0.420 47 F N 0.933 120.868 119.950 -0.025 0.000 2.293 47 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 47 F C 2.348 178.047 175.800 -0.167 0.000 1.089 47 F CA 1.330 59.268 58.000 -0.102 0.000 1.377 47 F CB -0.027 38.993 39.000 0.034 0.000 1.051 47 F HN -0.084 nan 8.300 nan 0.000 0.511 48 K N -0.561 119.752 120.400 -0.144 0.000 2.025 48 K HA -0.130 4.191 4.320 0.000 0.000 0.207 48 K C -0.378 175.858 176.600 -0.607 0.000 1.049 48 K CA 1.000 57.059 56.287 -0.381 0.000 0.933 48 K CB -0.210 32.012 32.500 -0.463 0.000 0.714 48 K HN 0.194 nan 8.250 nan 0.000 0.438 49 Y N 0.694 120.847 120.300 -0.246 0.000 2.342 49 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 49 Y C -0.459 175.303 175.900 -0.231 0.000 1.067 49 Y CA -1.071 56.883 58.100 -0.243 0.000 1.128 49 Y CB 1.462 39.722 38.460 -0.334 0.000 1.200 49 Y HN -0.006 nan 8.280 nan 0.000 0.464 50 D N 1.125 121.516 120.400 -0.016 0.000 2.936 50 D HA 0.152 4.792 4.640 0.000 0.000 0.238 50 D C 0.140 176.422 176.300 -0.031 0.000 1.248 50 D CA -0.209 53.769 54.000 -0.037 0.000 0.903 50 D CB 2.331 43.105 40.800 -0.043 0.000 1.544 50 D HN 0.597 nan 8.370 nan 0.000 0.543 51 T N 1.833 116.367 114.554 -0.034 0.000 2.788 51 T HA -0.070 4.280 4.350 0.000 0.000 0.268 51 T C 1.730 176.361 174.700 -0.116 0.000 1.044 51 T CA 1.177 63.246 62.100 -0.050 0.000 1.139 51 T CB 0.341 69.189 68.868 -0.032 0.000 0.867 51 T HN 0.320 nan 8.240 nan 0.000 0.454 52 V N -0.216 119.581 119.914 -0.195 0.000 2.788 52 V HA 0.069 4.190 4.120 0.000 0.000 0.241 52 V C 1.544 177.310 176.094 -0.547 0.000 1.083 52 V CA 0.696 62.756 62.300 -0.400 0.000 1.103 52 V CB -0.263 31.206 31.823 -0.590 0.000 0.800 52 V HN 0.467 nan 8.190 nan 0.000 0.476 53 H N 0.907 119.900 119.070 -0.128 0.000 2.519 53 H HA 0.469 5.025 4.556 0.000 0.000 0.289 53 H C 1.266 176.479 175.328 -0.190 0.000 1.040 53 H CA 0.757 56.682 56.048 -0.204 0.000 1.165 53 H CB -0.065 29.546 29.762 -0.252 0.000 1.462 53 H HN 0.473 nan 8.280 nan 0.000 0.555 54 G N 1.299 110.046 108.800 -0.090 0.000 2.888 54 G HA2 -0.278 3.682 3.960 0.000 0.000 0.441 54 G HA3 -0.278 3.682 3.960 0.000 0.000 0.441 54 G C -0.287 174.571 174.900 -0.071 0.000 1.461 54 G CA -0.475 44.577 45.100 -0.080 0.000 0.897 54 G HN 0.483 nan 8.290 nan 0.000 0.547 55 Q N -0.500 119.259 119.800 -0.068 0.000 2.327 55 Q HA 0.241 4.582 4.340 0.000 0.000 0.254 55 Q C 0.432 176.370 176.000 -0.103 0.000 0.952 55 Q CA -0.707 55.035 55.803 -0.101 0.000 0.884 55 Q CB 0.535 29.233 28.738 -0.068 0.000 1.224 55 Q HN 0.688 nan 8.270 nan 0.000 0.422 56 W N 6.000 127.103 121.300 -0.327 0.000 2.446 56 W HA 0.109 4.770 4.660 0.001 0.000 0.316 56 W C -0.968 175.434 176.519 -0.196 0.000 1.376 56 W CA -0.072 57.114 57.345 -0.265 0.000 1.300 56 W CB 0.301 29.591 29.460 -0.283 0.000 1.351 56 W HN 0.606 nan 8.180 nan 0.000 0.530 57 K N 5.845 125.836 120.400 -0.682 0.000 2.992 57 K HA 0.182 4.502 4.320 0.000 0.000 0.178 57 K C -0.303 175.760 176.600 -0.895 0.000 1.122 57 K CA -0.628 55.299 56.287 -0.601 0.000 0.926 57 K CB 0.536 32.809 32.500 -0.379 0.000 1.121 57 K HN 0.499 nan 8.250 nan 0.000 0.610 58 H N 0.013 118.553 119.070 -0.884 0.000 3.207 58 H HA 0.136 4.692 4.556 0.000 0.000 0.237 58 H C 0.221 175.381 175.328 -0.281 0.000 0.959 58 H CA 0.491 56.145 56.048 -0.657 0.000 1.091 58 H CB 1.553 30.696 29.762 -1.032 0.000 1.447 58 H HN 0.580 nan 8.280 nan 0.000 0.477 59 S N 0.888 116.573 115.700 -0.025 0.000 2.615 59 S HA 0.263 4.733 4.470 0.000 0.000 0.269 59 S C -1.361 173.423 174.600 0.306 0.000 1.161 59 S CA -1.030 57.304 58.200 0.222 0.000 0.817 59 S CB 2.915 66.343 63.200 0.380 0.000 1.131 59 S HN 0.173 nan 8.310 nan 0.000 0.467 60 D N 0.338 120.875 120.400 0.227 0.000 2.312 60 D HA 0.459 5.099 4.640 0.000 0.000 0.248 60 D C -0.402 176.036 176.300 0.230 0.000 1.086 60 D CA -0.470 53.654 54.000 0.206 0.000 0.948 60 D CB 0.703 41.578 40.800 0.125 0.000 1.162 60 D HN 0.630 nan 8.370 nan 0.000 0.446 61 I N 0.261 120.951 120.570 0.200 0.000 2.410 61 I HA 0.315 4.485 4.170 0.000 0.000 0.286 61 I C -0.015 176.168 176.117 0.109 0.000 1.009 61 I CA -0.742 60.647 61.300 0.149 0.000 1.111 61 I CB 1.314 39.423 38.000 0.183 0.000 1.262 61 I HN 0.395 nan 8.210 nan 0.000 0.443 62 K N 5.001 125.444 120.400 0.070 0.000 2.509 62 K HA 0.739 5.059 4.320 0.000 0.000 0.266 62 K C -1.480 175.140 176.600 0.033 0.000 0.987 62 K CA -1.011 55.313 56.287 0.062 0.000 0.868 62 K CB 2.261 34.796 32.500 0.058 0.000 1.421 62 K HN 0.225 nan 8.250 nan 0.000 0.444 63 I N 1.900 122.491 120.570 0.035 0.000 2.331 63 I HA 0.223 4.394 4.170 0.000 0.000 0.292 63 I C 1.274 177.395 176.117 0.007 0.000 0.998 63 I CA -0.244 61.065 61.300 0.015 0.000 1.267 63 I CB 1.557 39.573 38.000 0.027 0.000 1.386 63 I HN 0.814 nan 8.210 nan 0.000 0.476 64 K N 3.255 123.650 120.400 -0.010 0.000 2.166 64 K HA 0.064 4.385 4.320 0.000 0.000 0.201 64 K C -0.526 176.068 176.600 -0.009 0.000 1.052 64 K CA 1.021 57.302 56.287 -0.009 0.000 0.969 64 K CB 0.383 32.871 32.500 -0.021 0.000 0.761 64 K HN 0.916 nan 8.250 nan 0.000 0.459 65 D N -2.688 117.702 120.400 -0.017 0.000 2.764 65 D HA -0.063 4.577 4.640 0.000 0.000 0.293 65 D C 0.231 176.518 176.300 -0.022 0.000 1.287 65 D CA -0.230 53.761 54.000 -0.015 0.000 0.768 65 D CB 0.637 41.427 40.800 -0.017 0.000 1.288 65 D HN -0.100 nan 8.370 nan 0.000 0.426 66 S N -0.791 114.899 115.700 -0.015 0.000 2.493 66 S HA -0.201 4.269 4.470 0.000 0.000 0.243 66 S C 0.836 175.413 174.600 -0.039 0.000 0.991 66 S CA 0.964 59.155 58.200 -0.016 0.000 0.957 66 S CB -0.517 62.679 63.200 -0.006 0.000 0.756 66 S HN 0.522 nan 8.310 nan 0.000 0.521 67 K N 0.726 121.092 120.400 -0.057 0.000 2.402 67 K HA 0.159 4.479 4.320 0.000 0.000 0.204 67 K C 0.204 176.713 176.600 -0.153 0.000 1.056 67 K CA 0.449 56.676 56.287 -0.101 0.000 1.069 67 K CB 1.191 33.644 32.500 -0.078 0.000 0.888 67 K HN 0.501 nan 8.250 nan 0.000 0.546 68 T N -2.192 112.292 114.554 -0.116 0.000 2.952 68 T HA 0.419 4.769 4.350 0.000 0.000 0.305 68 T C 0.406 175.044 174.700 -0.104 0.000 1.064 68 T CA -0.923 61.099 62.100 -0.129 0.000 1.008 68 T CB 1.515 70.323 68.868 -0.100 0.000 1.078 68 T HN -0.118 nan 8.240 nan 0.000 0.459 69 L N 1.958 123.103 121.223 -0.129 0.000 1.958 69 L HA 0.563 4.903 4.340 0.000 0.000 0.215 69 L C -0.180 176.647 176.870 -0.072 0.000 1.146 69 L CA -0.291 54.484 54.840 -0.109 0.000 1.182 69 L CB -0.222 41.735 42.059 -0.171 0.000 1.060 69 L HN 0.684 nan 8.230 nan 0.000 0.623 70 L N 0.213 121.388 121.223 -0.080 0.000 3.946 70 L HA -0.016 4.324 4.340 0.000 0.000 0.537 70 L C -1.379 175.479 176.870 -0.020 0.000 1.093 70 L CA 0.154 54.971 54.840 -0.039 0.000 1.152 70 L CB -0.362 41.690 42.059 -0.012 0.000 2.009 70 L HN 0.023 nan 8.230 nan 0.000 0.977 71 L N 4.302 125.513 121.223 -0.019 0.000 2.297 71 L HA 0.566 4.906 4.340 0.000 0.000 0.277 71 L C 1.419 178.352 176.870 0.105 0.000 1.040 71 L CA 0.699 55.565 54.840 0.042 0.000 0.867 71 L CB 0.811 42.859 42.059 -0.018 0.000 1.244 71 L HN 0.913 nan 8.230 nan 0.000 0.433 72 G N 3.220 112.097 108.800 0.128 0.000 2.371 72 G HA2 -0.270 3.690 3.960 0.000 0.000 0.299 72 G HA3 -0.270 3.690 3.960 0.000 0.000 0.299 72 G C 0.776 175.719 174.900 0.072 0.000 1.014 72 G CA 0.590 45.758 45.100 0.113 0.000 1.097 72 G HN 0.766 nan 8.290 nan 0.000 0.512 73 E N -2.297 117.933 120.200 0.050 0.000 4.520 73 E HA -0.186 4.164 4.350 0.000 0.000 0.303 73 E C 0.937 177.548 176.600 0.019 0.000 0.697 73 E CA 2.026 58.445 56.400 0.031 0.000 1.710 73 E CB -1.125 28.594 29.700 0.032 0.000 1.812 73 E HN 0.717 nan 8.360 nan 0.000 0.436 74 K N 2.286 122.699 120.400 0.022 0.000 2.339 74 K HA 0.264 4.584 4.320 0.000 0.000 0.286 74 K C -2.182 174.407 176.600 -0.020 0.000 1.050 74 K CA -1.564 54.726 56.287 0.006 0.000 0.956 74 K CB 0.411 32.920 32.500 0.015 0.000 0.990 74 K HN 0.137 nan 8.250 nan 0.000 0.475 75 P HA 0.170 nan 4.420 nan 0.000 0.280 75 P C -0.633 176.621 177.300 -0.077 0.000 1.244 75 P CA -0.468 62.600 63.100 -0.052 0.000 0.784 75 P CB 0.993 32.668 31.700 -0.041 0.000 0.913 76 V N 3.656 123.501 119.914 -0.116 0.000 2.482 76 V HA 0.211 4.331 4.120 0.000 0.000 0.295 76 V C 0.519 176.494 176.094 -0.200 0.000 1.026 76 V CA -0.367 61.842 62.300 -0.152 0.000 0.856 76 V CB 1.736 33.441 31.823 -0.197 0.000 1.001 76 V HN 0.512 nan 8.190 nan 0.000 0.424 77 T N 4.702 119.118 114.554 -0.230 0.000 2.913 77 T HA 0.452 4.802 4.350 0.000 0.000 0.297 77 T C -0.068 174.320 174.700 -0.520 0.000 1.029 77 T CA -0.078 61.801 62.100 -0.368 0.000 1.104 77 T CB 1.291 69.894 68.868 -0.441 0.000 0.964 77 T HN 0.785 nan 8.240 nan 0.000 0.532 78 V N 1.120 120.705 119.914 -0.549 0.000 2.540 78 V HA 0.845 4.965 4.120 0.000 0.000 0.302 78 V C -1.253 174.542 176.094 -0.499 0.000 1.035 78 V CA -1.054 60.956 62.300 -0.484 0.000 0.873 78 V CB 1.032 32.685 31.823 -0.282 0.000 0.992 78 V HN 0.636 nan 8.190 nan 0.000 0.428 79 F N 2.327 122.197 119.950 -0.134 0.000 2.575 79 F HA 0.927 5.453 4.527 -0.000 0.000 0.330 79 F C 0.952 176.680 175.800 -0.119 0.000 1.056 79 F CA -0.774 57.137 58.000 -0.149 0.000 0.964 79 F CB 2.426 41.283 39.000 -0.238 0.000 1.258 79 F HN 0.807 nan 8.300 nan 0.000 0.484 80 G N 1.931 110.792 108.800 0.103 0.000 4.566 80 G HA2 0.578 4.539 3.960 0.000 0.000 0.307 80 G HA3 0.578 4.539 3.960 0.000 0.000 0.307 80 G C -1.165 173.709 174.900 -0.044 0.000 1.383 80 G CA -0.137 44.967 45.100 0.007 0.000 0.910 80 G HN 0.433 nan 8.290 nan 0.000 0.538 81 I N 0.483 121.017 120.570 -0.060 0.000 2.406 81 I HA 0.366 4.536 4.170 0.000 0.000 0.290 81 I C 1.228 177.299 176.117 -0.077 0.000 0.999 81 I CA -0.996 60.241 61.300 -0.105 0.000 1.124 81 I CB 2.512 40.395 38.000 -0.194 0.000 1.289 81 I HN 0.203 nan 8.210 nan 0.000 0.441 82 R N 2.653 123.110 120.500 -0.072 0.000 2.093 82 R HA 0.068 4.408 4.340 0.000 0.000 0.224 82 R C 0.132 176.456 176.300 0.040 0.000 1.101 82 R CA 0.825 56.921 56.100 -0.006 0.000 0.979 82 R CB 0.027 30.321 30.300 -0.010 0.000 0.877 82 R HN 0.580 nan 8.270 nan 0.000 0.441 83 N N 1.306 119.976 118.700 -0.049 0.000 2.439 83 N HA 0.108 4.848 4.740 0.000 0.000 0.249 83 N C -2.152 173.222 175.510 -0.228 0.000 1.003 83 N CA -1.359 51.620 53.050 -0.118 0.000 0.942 83 N CB 1.603 40.031 38.487 -0.098 0.000 1.115 83 N HN -0.127 nan 8.380 nan 0.000 0.505 84 P HA -0.206 nan 4.420 nan 0.000 0.216 84 P C 0.724 177.833 177.300 -0.319 0.000 1.154 84 P CA 1.420 64.255 63.100 -0.442 0.000 0.865 84 P CB 0.185 31.321 31.700 -0.940 0.000 0.789 85 D N -0.670 119.557 120.400 -0.288 0.000 2.384 85 D HA -0.169 4.471 4.640 0.000 0.000 0.222 85 D C 1.111 177.308 176.300 -0.172 0.000 0.976 85 D CA 0.990 54.879 54.000 -0.185 0.000 0.915 85 D CB -0.994 39.717 40.800 -0.149 0.000 0.896 85 D HN 0.315 nan 8.370 nan 0.000 0.523 86 E N -0.347 119.723 120.200 -0.217 0.000 2.481 86 E HA 0.199 4.549 4.350 0.000 0.000 0.198 86 E C 0.213 176.592 176.600 -0.368 0.000 1.027 86 E CA -0.286 55.974 56.400 -0.233 0.000 0.900 86 E CB 0.613 30.197 29.700 -0.194 0.000 0.993 86 E HN 0.393 nan 8.360 nan 0.000 0.482 87 I N 4.270 124.555 120.570 -0.474 0.000 2.379 87 I HA 0.075 4.245 4.170 0.000 0.000 0.290 87 I C -1.929 173.683 176.117 -0.842 0.000 1.063 87 I CA -1.862 58.909 61.300 -0.882 0.000 1.351 87 I CB 0.586 37.868 38.000 -1.197 0.000 1.410 87 I HN -0.235 nan 8.210 nan 0.000 0.505 88 P HA -0.009 nan 4.420 nan 0.000 0.226 88 P C 0.533 177.699 177.300 -0.222 0.000 1.783 88 P CA -0.072 62.765 63.100 -0.439 0.000 0.980 88 P CB -0.229 31.271 31.700 -0.333 0.000 1.967 89 W N 1.823 123.075 121.300 -0.079 0.000 2.321 89 W HA -0.242 4.418 4.660 0.000 0.000 0.306 89 W C 2.511 179.070 176.519 0.066 0.000 1.217 89 W CA 0.958 58.335 57.345 0.053 0.000 1.257 89 W CB -1.063 28.418 29.460 0.035 0.000 1.145 89 W HN 0.205 nan 8.180 nan 0.000 0.509 90 A N 0.643 123.616 122.820 0.256 0.000 1.908 90 A HA -0.279 4.041 4.320 0.000 0.000 0.218 90 A C 1.714 179.378 177.584 0.133 0.000 1.181 90 A CA 2.018 54.148 52.037 0.155 0.000 0.627 90 A CB -0.904 18.152 19.000 0.093 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.445 91 E N -0.501 119.774 120.200 0.125 0.000 2.160 91 E HA -0.141 4.209 4.350 0.000 0.000 0.195 91 E C 1.935 178.619 176.600 0.140 0.000 0.991 91 E CA 0.998 57.466 56.400 0.114 0.000 0.810 91 E CB -0.237 29.529 29.700 0.110 0.000 0.742 91 E HN 0.651 nan 8.360 nan 0.000 0.466 92 A N -0.008 122.937 122.820 0.209 0.000 2.238 92 A HA 0.314 4.634 4.320 0.000 0.000 0.210 92 A C 1.702 179.369 177.584 0.139 0.000 1.179 92 A CA 0.685 52.829 52.037 0.178 0.000 0.827 92 A CB 0.040 19.191 19.000 0.252 0.000 0.856 92 A HN 0.303 nan 8.150 nan 0.000 0.488 93 G N -1.502 107.381 108.800 0.139 0.000 2.136 93 G HA2 0.070 4.030 3.960 0.000 0.000 0.242 93 G HA3 0.070 4.030 3.960 0.000 0.000 0.242 93 G C 0.358 175.315 174.900 0.095 0.000 0.989 93 G CA 0.286 45.444 45.100 0.097 0.000 0.682 93 G HN 1.589 nan 8.290 nan 0.000 0.522 94 A N 0.009 122.913 122.820 0.139 0.000 2.395 94 A HA 0.653 4.973 4.320 0.000 0.000 0.286 94 A C 1.072 178.657 177.584 0.001 0.000 1.193 94 A CA 1.061 53.141 52.037 0.072 0.000 0.852 94 A CB 0.398 19.447 19.000 0.082 0.000 1.118 94 A HN 0.657 nan 8.150 nan 0.000 0.524 95 E N 2.344 122.544 120.200 0.001 0.000 2.086 95 E HA -0.028 4.322 4.350 0.000 0.000 0.190 95 E C -0.673 175.789 176.600 -0.230 0.000 0.975 95 E CA 0.683 57.038 56.400 -0.075 0.000 0.813 95 E CB 0.020 29.721 29.700 0.002 0.000 0.768 95 E HN 0.741 nan 8.360 nan 0.000 0.457 96 Y N -0.049 120.152 120.300 -0.164 0.000 2.360 96 Y HA 0.429 4.979 4.550 0.000 0.000 0.337 96 Y C -0.563 175.123 175.900 -0.357 0.000 1.039 96 Y CA -0.867 57.105 58.100 -0.213 0.000 1.109 96 Y CB 2.043 40.404 38.460 -0.165 0.000 1.201 96 Y HN -0.238 nan 8.280 nan 0.000 0.458 97 V N 4.193 123.921 119.914 -0.310 0.000 2.487 97 V HA 0.327 4.447 4.120 0.000 0.000 0.298 97 V C -0.692 175.200 176.094 -0.336 0.000 1.028 97 V CA -1.044 60.899 62.300 -0.595 0.000 0.860 97 V CB 1.755 32.885 31.823 -1.156 0.000 0.991 97 V HN 0.502 nan 8.190 nan 0.000 0.427 98 V N 3.991 123.760 119.914 -0.242 0.000 2.408 98 V HA 0.262 4.383 4.120 0.000 0.000 0.267 98 V C 0.337 176.409 176.094 -0.036 0.000 1.047 98 V CA -0.308 61.942 62.300 -0.084 0.000 0.937 98 V CB 1.338 33.147 31.823 -0.022 0.000 0.999 98 V HN 0.913 nan 8.190 nan 0.000 0.472 99 E N 4.344 124.569 120.200 0.041 0.000 1.986 99 E HA 0.219 4.569 4.350 0.000 0.000 0.264 99 E C 0.493 177.219 176.600 0.210 0.000 1.023 99 E CA -0.210 56.296 56.400 0.177 0.000 0.834 99 E CB 0.435 30.291 29.700 0.260 0.000 1.111 99 E HN 0.666 nan 8.360 nan 0.000 0.417 100 S N 1.465 117.296 115.700 0.218 0.000 2.581 100 S HA 0.061 4.532 4.470 0.000 0.000 0.245 100 S C 0.974 175.693 174.600 0.198 0.000 1.115 100 S CA 0.016 58.334 58.200 0.197 0.000 1.093 100 S CB -0.060 63.248 63.200 0.180 0.000 0.853 100 S HN 0.402 nan 8.310 nan 0.000 0.479 101 T N -2.808 111.880 114.554 0.224 0.000 3.051 101 T HA 0.430 4.781 4.350 0.000 0.000 0.255 101 T C 1.772 176.516 174.700 0.074 0.000 1.085 101 T CA 0.884 63.093 62.100 0.182 0.000 1.109 101 T CB -0.448 68.560 68.868 0.233 0.000 0.921 101 T HN 1.334 nan 8.240 nan 0.000 0.488 102 G N 0.786 109.623 108.800 0.061 0.000 2.176 102 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 102 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 102 G C 0.793 175.648 174.900 -0.075 0.000 0.979 102 G CA 0.577 45.681 45.100 0.007 0.000 0.641 102 G HN 1.535 nan 8.290 nan 0.000 0.530 103 V N -3.930 115.857 119.914 -0.212 0.000 3.432 103 V HA 0.703 4.823 4.120 0.000 0.000 0.298 103 V C 0.694 176.432 176.094 -0.594 0.000 1.464 103 V CA 0.170 62.212 62.300 -0.431 0.000 1.046 103 V CB -0.275 31.184 31.823 -0.607 0.000 0.887 103 V HN 0.319 nan 8.190 nan 0.000 0.441 104 F N 1.784 121.796 119.950 0.102 0.000 2.818 104 F HA 0.394 4.922 4.527 0.001 0.000 0.369 104 F C 1.778 177.637 175.800 0.098 0.000 1.327 104 F CA -0.103 57.954 58.000 0.096 0.000 1.211 104 F CB 0.289 39.359 39.000 0.117 0.000 1.036 104 F HN 0.172 nan 8.300 nan 0.000 0.510 105 T N -4.221 110.441 114.554 0.179 0.000 3.055 105 T HA 0.002 4.352 4.350 0.000 0.000 0.265 105 T C 0.509 175.282 174.700 0.123 0.000 1.111 105 T CA 0.277 62.461 62.100 0.140 0.000 1.118 105 T CB -0.177 68.741 68.868 0.084 0.000 0.909 105 T HN -0.089 nan 8.240 nan 0.000 0.501 106 D N 1.663 122.138 120.400 0.125 0.000 2.414 106 D HA 0.164 4.804 4.640 0.000 0.000 0.242 106 D C 1.137 177.499 176.300 0.104 0.000 1.129 106 D CA -0.182 53.877 54.000 0.098 0.000 0.885 106 D CB 1.157 42.013 40.800 0.093 0.000 1.198 106 D HN 0.220 nan 8.370 nan 0.000 0.437 107 K N 1.698 122.145 120.400 0.078 0.000 2.063 107 K HA -0.184 4.137 4.320 0.000 0.000 0.208 107 K C 1.052 177.692 176.600 0.067 0.000 1.048 107 K CA 1.199 57.530 56.287 0.075 0.000 0.928 107 K CB 0.251 32.785 32.500 0.058 0.000 0.713 107 K HN 0.309 nan 8.250 nan 0.000 0.442 108 E N 0.637 120.870 120.200 0.055 0.000 2.208 108 E HA -0.114 4.237 4.350 0.000 0.000 0.193 108 E C 1.779 178.397 176.600 0.029 0.000 0.988 108 E CA 0.922 57.345 56.400 0.038 0.000 0.828 108 E CB 0.098 29.816 29.700 0.030 0.000 0.763 108 E HN 0.374 nan 8.360 nan 0.000 0.478 109 K N 0.682 121.120 120.400 0.064 0.000 2.076 109 K HA 0.055 4.376 4.320 0.000 0.000 0.204 109 K C 2.152 178.744 176.600 -0.014 0.000 1.051 109 K CA 0.924 57.247 56.287 0.061 0.000 0.949 109 K CB -0.027 32.617 32.500 0.240 0.000 0.726 109 K HN 0.015 nan 8.250 nan 0.000 0.443 110 A N 1.529 124.401 122.820 0.086 0.000 1.969 110 A HA -0.066 4.254 4.320 0.000 0.000 0.218 110 A C 2.266 179.897 177.584 0.078 0.000 1.169 110 A CA 1.652 53.764 52.037 0.125 0.000 0.635 110 A CB -0.540 18.571 19.000 0.185 0.000 0.810 110 A HN 0.310 nan 8.150 nan 0.000 0.445 111 A N -0.360 122.484 122.820 0.041 0.000 2.216 111 A HA 0.302 4.622 4.320 0.000 0.000 0.214 111 A C 2.215 179.791 177.584 -0.013 0.000 1.160 111 A CA 1.394 53.452 52.037 0.035 0.000 0.725 111 A CB -0.724 18.294 19.000 0.029 0.000 0.784 111 A HN 0.954 nan 8.150 nan 0.000 0.472 112 A N -0.647 122.102 122.820 -0.119 0.000 1.978 112 A HA -0.208 4.113 4.320 0.000 0.000 0.220 112 A C 1.909 179.425 177.584 -0.113 0.000 1.170 112 A CA 1.521 53.450 52.037 -0.180 0.000 0.636 112 A CB -0.872 17.921 19.000 -0.345 0.000 0.810 112 A HN 0.657 nan 8.150 nan 0.000 0.448 113 H N -0.083 119.021 119.070 0.057 0.000 2.457 113 H HA -0.057 4.499 4.556 0.000 0.000 0.297 113 H C 1.918 177.341 175.328 0.158 0.000 1.092 113 H CA 1.507 57.675 56.048 0.199 0.000 1.309 113 H CB -0.287 29.560 29.762 0.142 0.000 1.382 113 H HN 0.470 nan 8.280 nan 0.000 0.535 114 L N 0.328 121.648 121.223 0.162 0.000 2.141 114 L HA -0.140 4.201 4.340 0.000 0.000 0.209 114 L C 2.439 179.355 176.870 0.076 0.000 1.094 114 L CA 0.694 55.590 54.840 0.093 0.000 0.763 114 L CB -0.241 41.845 42.059 0.045 0.000 0.908 114 L HN 0.044 nan 8.230 nan 0.000 0.437 115 K N 0.654 121.085 120.400 0.052 0.000 2.063 115 K HA -0.122 4.198 4.320 0.000 0.000 0.208 115 K C 1.984 178.601 176.600 0.027 0.000 1.048 115 K CA 1.531 57.829 56.287 0.017 0.000 0.928 115 K CB -0.885 31.603 32.500 -0.021 0.000 0.713 115 K HN 0.376 nan 8.250 nan 0.000 0.442 116 G N -0.584 108.257 108.800 0.068 0.000 2.848 116 G HA2 0.107 4.068 3.960 0.000 0.000 0.208 116 G HA3 0.107 4.068 3.960 0.000 0.000 0.208 116 G C 0.889 175.859 174.900 0.115 0.000 1.152 116 G CA 0.827 45.959 45.100 0.053 0.000 0.789 116 G HN 0.443 nan 8.290 nan 0.000 0.531 117 G N -1.667 107.208 108.800 0.126 0.000 2.192 117 G HA2 0.173 4.134 3.960 0.000 0.000 0.193 117 G HA3 0.173 4.134 3.960 0.000 0.000 0.193 117 G C 0.503 175.462 174.900 0.099 0.000 0.999 117 G CA 0.121 45.282 45.100 0.102 0.000 0.659 117 G HN 1.209 nan 8.290 nan 0.000 0.503 118 A N 0.053 122.950 122.820 0.128 0.000 2.386 118 A HA 0.708 5.028 4.320 0.000 0.000 0.248 118 A C 1.152 178.698 177.584 -0.063 0.000 1.082 118 A CA 1.098 53.123 52.037 -0.021 0.000 0.789 118 A CB 0.430 19.333 19.000 -0.162 0.000 1.025 118 A HN 0.333 nan 8.150 nan 0.000 0.490 119 K N -0.036 120.271 120.400 -0.155 0.000 2.335 119 K HA 0.119 4.439 4.320 0.000 0.000 0.195 119 K C -0.194 176.271 176.600 -0.225 0.000 1.058 119 K CA 0.653 56.837 56.287 -0.171 0.000 0.988 119 K CB 0.227 32.609 32.500 -0.196 0.000 0.880 119 K HN 0.494 nan 8.250 nan 0.000 0.513 120 K N 0.974 121.169 120.400 -0.342 0.000 2.502 120 K HA 0.417 4.737 4.320 0.000 0.000 0.257 120 K C -1.179 175.314 176.600 -0.178 0.000 0.938 120 K CA -0.712 55.401 56.287 -0.291 0.000 0.819 120 K CB 2.755 34.906 32.500 -0.582 0.000 1.333 120 K HN -0.265 nan 8.250 nan 0.000 0.434 121 V N 1.582 121.468 119.914 -0.047 0.000 2.577 121 V HA 0.412 4.532 4.120 0.000 0.000 0.303 121 V C -0.673 175.452 176.094 0.052 0.000 1.042 121 V CA -0.983 61.306 62.300 -0.018 0.000 0.872 121 V CB 2.174 34.029 31.823 0.054 0.000 0.998 121 V HN 0.437 nan 8.190 nan 0.000 0.423 122 V N 6.189 126.126 119.914 0.039 0.000 2.350 122 V HA 0.471 4.591 4.120 0.000 0.000 0.285 122 V C -0.052 176.091 176.094 0.083 0.000 1.014 122 V CA -0.371 61.969 62.300 0.066 0.000 0.831 122 V CB 1.562 33.403 31.823 0.029 0.000 1.000 122 V HN 0.697 nan 8.190 nan 0.000 0.433 123 I N 4.171 124.814 120.570 0.121 0.000 2.416 123 I HA 0.155 4.325 4.170 0.000 0.000 0.288 123 I C 1.222 177.442 176.117 0.172 0.000 1.051 123 I CA 0.166 61.555 61.300 0.150 0.000 1.375 123 I CB 1.676 39.766 38.000 0.151 0.000 1.407 123 I HN 0.718 nan 8.210 nan 0.000 0.516 124 S N 5.060 120.881 115.700 0.202 0.000 2.930 124 S HA 0.613 5.083 4.470 0.000 0.000 0.257 124 S C 0.103 174.867 174.600 0.274 0.000 1.208 124 S CA -0.268 58.126 58.200 0.323 0.000 1.233 124 S CB -0.327 63.065 63.200 0.319 0.000 0.900 124 S HN 0.769 nan 8.310 nan 0.000 0.472 125 A N 0.633 123.575 122.820 0.202 0.000 2.566 125 A HA 0.749 5.069 4.320 0.000 0.000 0.290 125 A C -3.352 174.286 177.584 0.090 0.000 1.071 125 A CA -1.542 50.553 52.037 0.096 0.000 0.658 125 A CB 0.079 19.111 19.000 0.055 0.000 1.285 125 A HN 0.284 nan 8.150 nan 0.000 0.427 126 P HA 0.332 nan 4.420 nan 0.000 0.269 126 P C -0.359 176.962 177.300 0.036 0.000 1.215 126 P CA 0.209 63.328 63.100 0.032 0.000 0.780 126 P CB 0.937 32.642 31.700 0.007 0.000 0.898 127 S N 0.723 116.438 115.700 0.026 0.000 2.542 127 S HA 0.276 4.746 4.470 0.000 0.000 0.293 127 S C 0.887 175.495 174.600 0.013 0.000 1.089 127 S CA -0.766 57.454 58.200 0.032 0.000 0.961 127 S CB 1.043 64.270 63.200 0.046 0.000 1.062 127 S HN 0.410 nan 8.310 nan 0.000 0.483 128 K N 1.218 121.630 120.400 0.019 0.000 2.148 128 K HA -0.073 4.247 4.320 0.000 0.000 0.204 128 K C 0.109 176.712 176.600 0.005 0.000 1.050 128 K CA 2.134 58.426 56.287 0.009 0.000 0.942 128 K CB -0.053 32.456 32.500 0.015 0.000 0.724 128 K HN 0.784 nan 8.250 nan 0.000 0.446 129 D N -1.431 118.977 120.400 0.013 0.000 2.510 129 D HA 0.140 4.781 4.640 0.000 0.000 0.234 129 D C -0.177 176.129 176.300 0.010 0.000 1.178 129 D CA -0.322 53.683 54.000 0.009 0.000 0.816 129 D CB 0.104 40.915 40.800 0.018 0.000 1.143 129 D HN 0.150 nan 8.370 nan 0.000 0.526 130 A N 2.027 124.858 122.820 0.018 0.000 2.327 130 A HA 0.570 4.890 4.320 0.000 0.000 0.283 130 A C -2.270 175.294 177.584 -0.033 0.000 1.127 130 A CA -1.193 50.860 52.037 0.026 0.000 0.810 130 A CB 0.247 19.285 19.000 0.062 0.000 1.066 130 A HN -0.010 nan 8.150 nan 0.000 0.492 131 P HA 0.113 nan 4.420 nan 0.000 0.268 131 P C -0.643 176.370 177.300 -0.478 0.000 1.205 131 P CA 0.443 63.381 63.100 -0.271 0.000 0.771 131 P CB 0.514 32.058 31.700 -0.259 0.000 0.858 132 M N 2.654 121.933 119.600 -0.535 0.000 2.363 132 M HA 0.462 4.943 4.480 0.000 0.000 0.343 132 M C -0.526 175.379 176.300 -0.660 0.000 1.165 132 M CA -0.305 54.741 55.300 -0.422 0.000 1.046 132 M CB 0.855 33.350 32.600 -0.176 0.000 1.648 132 M HN 0.209 nan 8.290 nan 0.000 0.452 133 F N 0.788 120.753 119.950 0.024 0.000 2.565 133 F HA 0.630 5.157 4.527 0.000 0.000 0.313 133 F C -0.511 175.274 175.800 -0.026 0.000 1.091 133 F CA -0.987 57.011 58.000 -0.004 0.000 0.915 133 F CB 1.788 40.779 39.000 -0.015 0.000 1.208 133 F HN 0.121 nan 8.300 nan 0.000 0.453 134 V N 1.935 121.938 119.914 0.150 0.000 2.443 134 V HA 0.236 4.356 4.120 0.000 0.000 0.293 134 V C -0.466 175.633 176.094 0.008 0.000 1.021 134 V CA -1.057 61.276 62.300 0.055 0.000 0.848 134 V CB 1.450 33.294 31.823 0.033 0.000 0.998 134 V HN 0.929 nan 8.190 nan 0.000 0.424 135 C N 4.375 123.650 119.300 -0.041 0.000 2.596 135 C HA 0.437 4.897 4.460 0.000 0.000 0.414 135 C C 1.766 176.722 174.990 -0.058 0.000 1.396 135 C CA 1.309 60.275 59.018 -0.087 0.000 1.698 135 C CB -0.724 26.952 27.740 -0.107 0.000 2.572 135 C HN 1.388 nan 8.230 nan 0.000 0.604 136 G N 2.186 110.946 108.800 -0.066 0.000 2.241 136 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 136 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 136 G C 0.406 175.292 174.900 -0.024 0.000 0.998 136 G CA 0.440 45.517 45.100 -0.039 0.000 0.621 136 G HN 0.647 nan 8.290 nan 0.000 0.519 137 V N 0.559 120.463 119.914 -0.016 0.000 2.996 137 V HA 0.256 4.376 4.120 0.000 0.000 0.235 137 V C 1.395 177.501 176.094 0.020 0.000 1.205 137 V CA 1.765 64.067 62.300 0.004 0.000 1.225 137 V CB 0.427 32.255 31.823 0.009 0.000 0.995 137 V HN 0.762 nan 8.190 nan 0.000 0.484 138 N N 0.078 118.802 118.700 0.040 0.000 2.162 138 N HA -0.053 4.688 4.740 0.000 0.000 0.232 138 N C 1.195 176.783 175.510 0.131 0.000 1.361 138 N CA 0.571 53.678 53.050 0.094 0.000 0.786 138 N CB -0.196 38.372 38.487 0.135 0.000 1.290 138 N HN 0.496 nan 8.380 nan 0.000 0.505 139 E N 0.826 120.999 120.200 -0.044 0.000 2.204 139 E HA -0.190 4.160 4.350 0.000 0.000 0.195 139 E C -0.128 176.252 176.600 -0.367 0.000 0.990 139 E CA 1.145 57.364 56.400 -0.302 0.000 0.821 139 E CB -0.380 28.968 29.700 -0.587 0.000 0.750 139 E HN 0.135 nan 8.360 nan 0.000 0.477 140 D N 0.814 121.113 120.400 -0.170 0.000 2.392 140 D HA -0.043 4.597 4.640 0.000 0.000 0.228 140 D C 1.199 177.556 176.300 0.094 0.000 1.003 140 D CA 0.503 54.515 54.000 0.020 0.000 0.917 140 D CB 0.090 40.915 40.800 0.041 0.000 0.890 140 D HN 0.144 nan 8.370 nan 0.000 0.532 141 K N -0.131 120.343 120.400 0.124 0.000 2.400 141 K HA -0.039 4.281 4.320 0.000 0.000 0.194 141 K C 0.503 177.228 176.600 0.209 0.000 1.033 141 K CA -0.274 56.134 56.287 0.201 0.000 1.021 141 K CB -0.158 32.529 32.500 0.311 0.000 0.808 141 K HN 0.264 nan 8.250 nan 0.000 0.505 142 Y N 3.066 123.286 120.300 -0.132 0.000 2.620 142 Y HA -0.044 4.506 4.550 0.000 0.000 0.330 142 Y C 0.160 176.033 175.900 -0.045 0.000 1.186 142 Y CA -0.125 57.796 58.100 -0.298 0.000 1.467 142 Y CB 0.396 38.463 38.460 -0.654 0.000 1.262 142 Y HN -0.017 nan 8.280 nan 0.000 0.550 143 T N 1.362 115.448 114.554 -0.780 0.000 2.863 143 T HA 0.299 4.649 4.350 0.000 0.000 0.285 143 T C 0.768 174.875 174.700 -0.988 0.000 1.009 143 T CA -0.329 61.391 62.100 -0.634 0.000 0.989 143 T CB 1.372 70.087 68.868 -0.254 0.000 1.004 143 T HN 0.695 nan 8.240 nan 0.000 0.455 144 S N 0.608 115.948 115.700 -0.600 0.000 2.547 144 S HA -0.140 4.330 4.470 0.000 0.000 0.235 144 S C 1.318 175.813 174.600 -0.175 0.000 0.980 144 S CA 0.863 58.859 58.200 -0.341 0.000 0.941 144 S CB -0.645 62.486 63.200 -0.114 0.000 0.763 144 S HN 0.875 nan 8.310 nan 0.000 0.532 145 D N 0.808 121.102 120.400 -0.175 0.000 2.347 145 D HA -0.016 4.625 4.640 0.000 0.000 0.213 145 D C 0.511 176.786 176.300 -0.041 0.000 0.985 145 D CA -0.015 53.937 54.000 -0.080 0.000 0.879 145 D CB -0.205 40.556 40.800 -0.065 0.000 0.919 145 D HN 0.352 nan 8.370 nan 0.000 0.526 146 I N 2.215 122.750 120.570 -0.059 0.000 2.371 146 I HA 0.068 4.238 4.170 0.000 0.000 0.290 146 I C 0.563 176.781 176.117 0.169 0.000 1.028 146 I CA -0.169 61.177 61.300 0.076 0.000 1.345 146 I CB 1.453 39.551 38.000 0.164 0.000 1.407 146 I HN -0.204 nan 8.210 nan 0.000 0.501 147 D N 4.737 125.213 120.400 0.128 0.000 2.380 147 D HA 0.177 4.817 4.640 0.000 0.000 0.212 147 D C 0.370 176.735 176.300 0.109 0.000 1.021 147 D CA 0.796 54.854 54.000 0.097 0.000 0.884 147 D CB 0.982 41.805 40.800 0.038 0.000 1.001 147 D HN 0.199 nan 8.370 nan 0.000 0.506 148 I N 2.147 122.799 120.570 0.136 0.000 2.389 148 I HA 0.294 4.465 4.170 0.000 0.000 0.288 148 I C 0.166 176.394 176.117 0.184 0.000 0.999 148 I CA -1.121 60.260 61.300 0.135 0.000 1.129 148 I CB 1.321 39.386 38.000 0.108 0.000 1.288 148 I HN -0.275 nan 8.210 nan 0.000 0.444 149 V N 2.715 122.748 119.914 0.197 0.000 3.160 149 V HA 0.838 4.958 4.120 0.000 0.000 0.310 149 V C -0.514 175.687 176.094 0.178 0.000 1.181 149 V CA -0.669 61.782 62.300 0.252 0.000 1.047 149 V CB 2.107 34.193 31.823 0.438 0.000 1.068 149 V HN 0.721 nan 8.190 nan 0.000 0.441 150 S N 0.634 116.423 115.700 0.148 0.000 2.513 150 S HA 0.507 4.977 4.470 0.000 0.000 0.299 150 S C 0.043 174.726 174.600 0.139 0.000 1.087 150 S CA -0.390 57.879 58.200 0.114 0.000 1.012 150 S CB 1.408 64.639 63.200 0.052 0.000 1.044 150 S HN 1.011 nan 8.310 nan 0.000 0.485 151 N N 2.858 121.649 118.700 0.152 0.000 2.276 151 N HA 0.452 5.193 4.740 0.000 0.000 0.212 151 N C 0.462 176.100 175.510 0.213 0.000 1.127 151 N CA 0.731 53.861 53.050 0.134 0.000 0.834 151 N CB -0.013 38.474 38.487 0.000 0.000 1.014 151 N HN 1.004 nan 8.380 nan 0.000 0.491 152 A N -0.687 122.238 122.820 0.175 0.000 6.226 152 A HA -0.165 4.155 4.320 0.000 0.000 0.254 152 A C 0.208 177.910 177.584 0.197 0.000 2.160 152 A CA 0.581 52.704 52.037 0.144 0.000 0.705 152 A CB -2.044 17.018 19.000 0.103 0.000 1.036 152 A HN 0.779 nan 8.150 nan 0.000 0.366 153 S N -1.341 114.412 115.700 0.088 0.000 2.681 153 S HA 0.512 4.982 4.470 0.000 0.000 0.299 153 S C 1.383 175.970 174.600 -0.023 0.000 1.113 153 S CA 0.114 58.276 58.200 -0.062 0.000 1.013 153 S CB 1.022 64.193 63.200 -0.049 0.000 1.076 153 S HN 2.400 nan 8.310 nan 0.000 0.534 154 C N 0.193 119.377 119.300 -0.194 0.000 2.413 154 C HA -0.033 4.427 4.460 0.000 0.000 0.277 154 C C 2.421 177.375 174.990 -0.059 0.000 1.265 154 C CA 1.216 60.268 59.018 0.057 0.000 1.752 154 C CB -2.265 25.557 27.740 0.137 0.000 1.998 154 C HN 0.898 nan 8.230 nan 0.000 0.489 155 T N 1.384 115.907 114.554 -0.051 0.000 2.737 155 T HA -0.118 4.232 4.350 0.000 0.000 0.265 155 T C 1.901 176.478 174.700 -0.205 0.000 1.038 155 T CA 2.402 64.372 62.100 -0.216 0.000 1.144 155 T CB -0.662 68.227 68.868 0.035 0.000 0.866 155 T HN 0.700 nan 8.240 nan 0.000 0.434 156 T N 2.429 116.934 114.554 -0.082 0.000 2.788 156 T HA -0.080 4.270 4.350 0.000 0.000 0.268 156 T C 1.959 176.624 174.700 -0.060 0.000 1.044 156 T CA 0.799 62.865 62.100 -0.056 0.000 1.139 156 T CB -0.339 68.521 68.868 -0.014 0.000 0.867 156 T HN 0.383 nan 8.240 nan 0.000 0.454 157 N N 0.342 119.024 118.700 -0.030 0.000 2.289 157 N HA -0.093 4.647 4.740 0.000 0.000 0.184 157 N C 2.100 177.555 175.510 -0.092 0.000 1.016 157 N CA 0.840 53.883 53.050 -0.011 0.000 0.872 157 N CB -0.233 38.311 38.487 0.095 0.000 0.973 157 N HN 0.407 nan 8.380 nan 0.000 0.433 158 C N 0.209 119.359 119.300 -0.251 0.000 2.544 158 C HA 0.093 4.554 4.460 0.000 0.000 0.280 158 C C 2.643 177.527 174.990 -0.177 0.000 1.295 158 C CA 0.043 58.869 59.018 -0.320 0.000 1.702 158 C CB -1.043 26.178 27.740 -0.864 0.000 2.090 158 C HN 0.339 nan 8.230 nan 0.000 0.493 159 L N 2.141 123.259 121.223 -0.175 0.000 2.056 159 L HA 0.181 4.521 4.340 0.000 0.000 0.207 159 L C 2.615 179.457 176.870 -0.046 0.000 1.078 159 L CA 2.450 57.238 54.840 -0.087 0.000 0.749 159 L CB -1.023 40.989 42.059 -0.078 0.000 0.901 159 L HN 0.386 nan 8.230 nan 0.000 0.433 160 A N 0.185 122.978 122.820 -0.045 0.000 1.883 160 A HA -0.110 4.210 4.320 0.000 0.000 0.217 160 A C 0.127 177.704 177.584 -0.012 0.000 1.186 160 A CA 1.997 54.020 52.037 -0.024 0.000 0.624 160 A CB -2.049 16.940 19.000 -0.019 0.000 0.822 160 A HN 0.433 nan 8.150 nan 0.000 0.444 161 P HA -0.124 nan 4.420 nan 0.000 0.217 161 P C 1.668 178.969 177.300 0.001 0.000 1.150 161 P CA 0.833 63.931 63.100 -0.003 0.000 0.832 161 P CB -0.059 31.642 31.700 0.001 0.000 0.787 162 L N 0.002 121.228 121.223 0.004 0.000 1.994 162 L HA -0.133 4.208 4.340 0.000 0.000 0.208 162 L C 2.244 179.123 176.870 0.014 0.000 1.071 162 L CA 2.251 57.097 54.840 0.010 0.000 0.745 162 L CB -1.604 40.474 42.059 0.030 0.000 0.892 162 L HN -0.114 nan 8.230 nan 0.000 0.431 163 A N -0.541 122.290 122.820 0.018 0.000 1.908 163 A HA -0.297 4.024 4.320 0.000 0.000 0.218 163 A C 2.457 180.075 177.584 0.057 0.000 1.181 163 A CA 2.108 54.165 52.037 0.034 0.000 0.627 163 A CB -0.720 18.285 19.000 0.008 0.000 0.818 163 A HN 0.562 nan 8.150 nan 0.000 0.445 164 K N -0.253 120.169 120.400 0.036 0.000 2.032 164 K HA -0.128 4.192 4.320 0.000 0.000 0.209 164 K C 1.793 178.411 176.600 0.030 0.000 1.048 164 K CA 1.849 58.165 56.287 0.048 0.000 0.927 164 K CB -0.319 32.193 32.500 0.021 0.000 0.712 164 K HN 0.232 nan 8.250 nan 0.000 0.441 165 V N 1.774 121.685 119.914 -0.005 0.000 2.343 165 V HA -0.257 3.864 4.120 0.000 0.000 0.247 165 V C 2.411 178.473 176.094 -0.054 0.000 1.051 165 V CA 1.363 63.632 62.300 -0.052 0.000 1.036 165 V CB -0.385 31.399 31.823 -0.064 0.000 0.654 165 V HN 0.346 nan 8.190 nan 0.000 0.451 166 I N -0.013 120.579 120.570 0.036 0.000 2.226 166 I HA -0.219 3.951 4.170 0.000 0.000 0.245 166 I C 2.429 178.629 176.117 0.139 0.000 1.100 166 I CA 2.069 63.458 61.300 0.149 0.000 1.374 166 I CB -1.434 36.669 38.000 0.173 0.000 1.057 166 I HN 0.442 nan 8.210 nan 0.000 0.413 167 H N 1.667 120.745 119.070 0.014 0.000 2.326 167 H HA -0.147 4.409 4.556 0.001 0.000 0.301 167 H C 1.721 177.015 175.328 -0.056 0.000 1.081 167 H CA 1.972 58.022 56.048 0.003 0.000 1.334 167 H CB -0.085 29.677 29.762 0.001 0.000 1.385 167 H HN 0.204 nan 8.280 nan 0.000 0.504 168 D N -0.252 120.043 120.400 -0.174 0.000 2.182 168 D HA -0.146 4.494 4.640 0.000 0.000 0.201 168 D C 1.671 177.771 176.300 -0.335 0.000 0.986 168 D CA 0.942 54.785 54.000 -0.262 0.000 0.847 168 D CB -0.139 40.565 40.800 -0.159 0.000 0.942 168 D HN 0.499 nan 8.370 nan 0.000 0.467 169 N N -0.869 117.558 118.700 -0.456 0.000 2.336 169 N HA -0.005 4.735 4.740 0.000 0.000 0.177 169 N C 0.880 175.833 175.510 -0.928 0.000 1.018 169 N CA 0.643 53.192 53.050 -0.835 0.000 0.878 169 N CB 0.248 37.919 38.487 -1.360 0.000 0.997 169 N HN 0.198 nan 8.380 nan 0.000 0.433 170 F N -0.495 119.419 119.950 -0.060 0.000 2.831 170 F HA 0.374 4.902 4.527 0.000 0.000 0.334 170 F C 0.881 176.669 175.800 -0.021 0.000 1.071 170 F CA -0.235 57.746 58.000 -0.032 0.000 1.172 170 F CB 0.213 39.210 39.000 -0.005 0.000 1.054 170 F HN -0.157 nan 8.300 nan 0.000 0.572 171 G N 2.631 111.474 108.800 0.071 0.000 3.429 171 G HA2 -0.228 3.732 3.960 0.000 0.000 0.605 171 G HA3 -0.228 3.732 3.960 0.000 0.000 0.605 171 G C -0.506 174.553 174.900 0.266 0.000 0.973 171 G CA -0.764 44.396 45.100 0.100 0.000 0.774 171 G HN 0.238 nan 8.290 nan 0.000 0.422 172 I N 3.029 123.857 120.570 0.430 0.000 2.416 172 I HA 0.220 4.391 4.170 0.000 0.000 0.288 172 I C 1.728 177.937 176.117 0.153 0.000 1.051 172 I CA -0.555 60.883 61.300 0.230 0.000 1.375 172 I CB 0.914 38.997 38.000 0.137 0.000 1.407 172 I HN 0.484 nan 8.210 nan 0.000 0.516 173 I N 4.684 125.323 120.570 0.115 0.000 2.556 173 I HA 0.031 4.202 4.170 0.000 0.000 0.251 173 I C 0.510 176.659 176.117 0.054 0.000 1.105 173 I CA 0.672 62.019 61.300 0.078 0.000 1.436 173 I CB 0.203 38.243 38.000 0.067 0.000 1.139 173 I HN 0.667 nan 8.210 nan 0.000 0.438 174 E N 0.246 120.486 120.200 0.067 0.000 2.388 174 E HA 0.607 4.957 4.350 0.000 0.000 0.280 174 E C -0.975 175.674 176.600 0.082 0.000 1.019 174 E CA -0.982 55.452 56.400 0.056 0.000 0.806 174 E CB 1.931 31.658 29.700 0.046 0.000 1.246 174 E HN 0.035 nan 8.360 nan 0.000 0.443 175 G N 1.223 110.060 108.800 0.061 0.000 2.696 175 G HA2 0.611 4.571 3.960 0.000 0.000 0.295 175 G HA3 0.611 4.571 3.960 0.000 0.000 0.295 175 G C -1.591 173.339 174.900 0.050 0.000 1.398 175 G CA -0.846 44.295 45.100 0.068 0.000 0.920 175 G HN 0.363 nan 8.290 nan 0.000 0.492 176 L N 1.817 123.072 121.223 0.053 0.000 2.409 176 L HA 0.600 4.940 4.340 0.000 0.000 0.272 176 L C -0.200 176.684 176.870 0.023 0.000 0.980 176 L CA -0.670 54.192 54.840 0.036 0.000 0.826 176 L CB 2.315 44.405 42.059 0.052 0.000 1.268 176 L HN 0.512 nan 8.230 nan 0.000 0.407 177 M N 2.482 122.088 119.600 0.010 0.000 2.508 177 M HA 0.597 5.077 4.480 0.000 0.000 0.327 177 M C -1.314 174.990 176.300 0.007 0.000 1.160 177 M CA -0.029 55.275 55.300 0.007 0.000 0.980 177 M CB 2.172 34.772 32.600 -0.000 0.000 1.693 177 M HN 0.515 nan 8.290 nan 0.000 0.452 178 T N 2.235 116.804 114.554 0.024 0.000 2.886 178 T HA 0.547 4.897 4.350 0.000 0.000 0.292 178 T C -0.866 173.875 174.700 0.067 0.000 1.012 178 T CA -0.572 61.556 62.100 0.046 0.000 0.982 178 T CB 1.729 70.668 68.868 0.119 0.000 1.018 178 T HN 0.747 nan 8.240 nan 0.000 0.451 179 T N -0.304 114.305 114.554 0.091 0.000 2.807 179 T HA 0.653 5.003 4.350 0.000 0.000 0.279 179 T C -0.413 174.390 174.700 0.171 0.000 0.993 179 T CA -0.744 61.439 62.100 0.140 0.000 0.970 179 T CB 1.069 70.078 68.868 0.235 0.000 0.950 179 T HN 0.280 nan 8.240 nan 0.000 0.441 180 V N 4.962 124.941 119.914 0.108 0.000 2.334 180 V HA 0.302 4.422 4.120 0.000 0.000 0.267 180 V C 0.088 176.230 176.094 0.079 0.000 1.040 180 V CA -0.629 61.741 62.300 0.117 0.000 0.866 180 V CB -0.075 31.756 31.823 0.012 0.000 1.019 180 V HN 0.894 nan 8.190 nan 0.000 0.468 181 H N 3.682 122.773 119.070 0.034 0.000 2.457 181 H HA 0.683 5.239 4.556 0.001 0.000 0.335 181 H C 0.148 175.471 175.328 -0.007 0.000 1.115 181 H CA -0.166 55.877 56.048 -0.008 0.000 1.219 181 H CB 2.064 31.840 29.762 0.023 0.000 1.471 181 H HN 0.699 nan 8.280 nan 0.000 0.491 182 A N 4.842 127.683 122.820 0.034 0.000 2.386 182 A HA 0.248 4.568 4.320 0.000 0.000 0.246 182 A C 0.832 178.555 177.584 0.231 0.000 1.089 182 A CA -0.372 51.716 52.037 0.085 0.000 0.790 182 A CB -0.238 18.745 19.000 -0.027 0.000 1.042 182 A HN 0.765 nan 8.150 nan 0.000 0.497 183 I N -0.787 119.849 120.570 0.109 0.000 2.882 183 I HA 0.577 4.747 4.170 0.000 0.000 0.286 183 I C 0.408 176.580 176.117 0.092 0.000 1.139 183 I CA 0.115 61.466 61.300 0.084 0.000 1.379 183 I CB 0.799 38.818 38.000 0.032 0.000 1.410 183 I HN 0.746 nan 8.210 nan 0.000 0.594 184 T N 0.909 115.501 114.554 0.063 0.000 2.831 184 T HA 0.634 4.984 4.350 0.000 0.000 0.287 184 T C 0.770 175.490 174.700 0.034 0.000 1.070 184 T CA -0.345 61.790 62.100 0.059 0.000 1.010 184 T CB 1.353 70.255 68.868 0.056 0.000 1.264 184 T HN 0.786 nan 8.240 nan 0.000 0.532 185 A N 0.550 123.389 122.820 0.032 0.000 2.076 185 A HA 0.006 4.327 4.320 0.000 0.000 0.220 185 A C 2.272 179.862 177.584 0.010 0.000 1.160 185 A CA 2.264 54.314 52.037 0.022 0.000 0.653 185 A CB -1.679 17.335 19.000 0.023 0.000 0.801 185 A HN 1.162 nan 8.150 nan 0.000 0.455 186 T N -2.550 112.006 114.554 0.004 0.000 3.085 186 T HA 0.070 4.420 4.350 0.000 0.000 0.263 186 T C 0.961 175.664 174.700 0.004 0.000 1.127 186 T CA 0.416 62.514 62.100 -0.003 0.000 1.103 186 T CB -0.174 68.686 68.868 -0.013 0.000 0.921 186 T HN 0.597 nan 8.240 nan 0.000 0.510 187 Q N 0.791 120.597 119.800 0.010 0.000 2.316 187 Q HA 0.402 4.742 4.340 0.000 0.000 0.215 187 Q C -0.319 175.696 176.000 0.025 0.000 1.020 187 Q CA -0.544 55.270 55.803 0.019 0.000 0.970 187 Q CB 0.604 29.355 28.738 0.022 0.000 1.187 187 Q HN 0.164 nan 8.270 nan 0.000 0.546 188 K N 0.557 120.978 120.400 0.035 0.000 2.259 188 K HA 0.206 4.526 4.320 0.000 0.000 0.252 188 K C 0.727 177.364 176.600 0.061 0.000 0.936 188 K CA -0.251 56.060 56.287 0.040 0.000 0.810 188 K CB 1.682 34.203 32.500 0.035 0.000 1.143 188 K HN 0.791 nan 8.250 nan 0.000 0.427 189 T N -2.142 112.451 114.554 0.065 0.000 2.777 189 T HA -0.054 4.296 4.350 0.000 0.000 0.266 189 T C 1.244 176.023 174.700 0.131 0.000 1.040 189 T CA 0.987 63.146 62.100 0.098 0.000 1.141 189 T CB -0.334 68.585 68.868 0.085 0.000 0.868 189 T HN 0.445 nan 8.240 nan 0.000 0.444 190 V N -1.543 118.419 119.914 0.081 0.000 3.074 190 V HA 0.576 4.696 4.120 0.000 0.000 0.314 190 V C -1.357 174.761 176.094 0.039 0.000 1.117 190 V CA -1.586 60.751 62.300 0.061 0.000 1.014 190 V CB 1.598 33.434 31.823 0.021 0.000 1.057 190 V HN -0.015 nan 8.190 nan 0.000 0.438 191 D N 2.241 122.656 120.400 0.025 0.000 2.554 191 D HA 0.451 5.092 4.640 0.000 0.000 0.251 191 D C 0.402 176.698 176.300 -0.006 0.000 1.213 191 D CA 1.731 55.736 54.000 0.010 0.000 0.900 191 D CB 0.482 41.279 40.800 -0.006 0.000 1.135 191 D HN 1.138 nan 8.370 nan 0.000 0.522 192 G N 1.950 110.746 108.800 -0.006 0.000 2.725 192 G HA2 0.606 4.566 3.960 0.000 0.000 0.288 192 G HA3 0.606 4.566 3.960 0.000 0.000 0.288 192 G C -2.921 171.961 174.900 -0.030 0.000 1.399 192 G CA -1.278 43.811 45.100 -0.018 0.000 0.859 192 G HN 0.140 nan 8.290 nan 0.000 0.479 193 P HA 0.383 nan 4.420 nan 0.000 0.271 193 P C -0.382 176.913 177.300 -0.009 0.000 1.216 193 P CA -0.061 63.011 63.100 -0.047 0.000 0.776 193 P CB 1.560 33.233 31.700 -0.046 0.000 0.881 194 S N 1.017 116.725 115.700 0.013 0.000 2.777 194 S HA 0.151 4.621 4.470 0.000 0.000 0.140 194 S C 1.078 175.771 174.600 0.156 0.000 1.233 194 S CA -0.041 58.200 58.200 0.068 0.000 1.157 194 S CB -0.776 62.471 63.200 0.078 0.000 1.600 194 S HN 0.380 nan 8.310 nan 0.000 0.432 195 S N 2.400 118.180 115.700 0.133 0.000 2.423 195 S HA -0.130 4.341 4.470 0.000 0.000 0.238 195 S C 1.297 176.069 174.600 0.286 0.000 1.028 195 S CA 0.997 59.334 58.200 0.229 0.000 1.000 195 S CB -0.409 62.872 63.200 0.135 0.000 0.797 195 S HN 0.715 nan 8.310 nan 0.000 0.487 196 K N 0.559 121.059 120.400 0.167 0.000 2.358 196 K HA 0.212 4.532 4.320 0.000 0.000 0.197 196 K C -0.366 176.268 176.600 0.058 0.000 1.025 196 K CA 0.364 56.702 56.287 0.085 0.000 1.104 196 K CB 0.326 32.850 32.500 0.041 0.000 0.855 196 K HN 0.316 nan 8.250 nan 0.000 0.531 197 D N -0.760 119.727 120.400 0.145 0.000 2.881 197 D HA 0.023 4.663 4.640 0.000 0.000 0.238 197 D C 0.196 176.640 176.300 0.240 0.000 1.368 197 D CA -0.408 53.654 54.000 0.103 0.000 0.871 197 D CB -0.199 40.630 40.800 0.049 0.000 1.516 197 D HN -0.152 nan 8.370 nan 0.000 0.544 198 W N 1.993 123.289 121.300 -0.008 0.000 2.304 198 W HA -0.139 4.524 4.660 0.006 0.000 0.315 198 W C 2.077 178.597 176.519 0.002 0.000 1.233 198 W CA 0.904 58.248 57.345 -0.002 0.000 1.261 198 W CB -0.754 28.706 29.460 -0.000 0.000 1.150 198 W HN 0.388 nan 8.180 nan 0.000 0.494 199 R N -0.709 119.931 120.500 0.234 0.000 2.105 199 R HA -0.097 4.244 4.340 0.000 0.000 0.239 199 R C 2.403 178.764 176.300 0.102 0.000 1.135 199 R CA 1.474 57.657 56.100 0.139 0.000 0.967 199 R CB -1.333 29.022 30.300 0.090 0.000 0.861 199 R HN 0.275 nan 8.270 nan 0.000 0.442 200 G N 0.143 108.997 108.800 0.091 0.000 2.559 200 G HA2 -0.150 3.811 3.960 0.000 0.000 0.216 200 G HA3 -0.150 3.811 3.960 0.000 0.000 0.216 200 G C 1.266 176.202 174.900 0.060 0.000 1.126 200 G CA 0.683 45.819 45.100 0.060 0.000 0.778 200 G HN 0.458 nan 8.290 nan 0.000 0.543 201 G N -0.116 108.728 108.800 0.074 0.000 2.683 201 G HA2 0.067 4.027 3.960 0.000 0.000 0.213 201 G HA3 0.067 4.027 3.960 0.000 0.000 0.213 201 G C 0.932 175.857 174.900 0.042 0.000 1.142 201 G CA -0.497 44.631 45.100 0.047 0.000 0.793 201 G HN 0.163 nan 8.290 nan 0.000 0.534 202 R N 0.916 121.450 120.500 0.057 0.000 2.643 202 R HA 0.348 4.689 4.340 0.000 0.000 0.270 202 R C 0.516 176.863 176.300 0.079 0.000 1.061 202 R CA -0.270 55.866 56.100 0.061 0.000 1.107 202 R CB 0.231 30.574 30.300 0.071 0.000 0.999 202 R HN 0.108 nan 8.270 nan 0.000 0.460 203 A N 2.453 125.332 122.820 0.098 0.000 2.547 203 A HA 0.060 4.380 4.320 0.000 0.000 0.269 203 A C 1.543 179.225 177.584 0.162 0.000 1.041 203 A CA 0.837 52.970 52.037 0.160 0.000 0.855 203 A CB -0.286 18.851 19.000 0.229 0.000 0.934 203 A HN 0.856 nan 8.150 nan 0.000 0.521 204 A N 3.144 126.028 122.820 0.108 0.000 1.883 204 A HA -0.107 4.214 4.320 0.000 0.000 0.217 204 A C 2.266 179.837 177.584 -0.021 0.000 1.186 204 A CA 2.191 54.257 52.037 0.049 0.000 0.624 204 A CB -0.728 18.291 19.000 0.031 0.000 0.822 204 A HN 1.857 nan 8.150 nan 0.000 0.444 205 S N -2.322 113.301 115.700 -0.128 0.000 2.660 205 S HA 0.355 4.826 4.470 0.000 0.000 0.227 205 S C 0.362 174.492 174.600 -0.782 0.000 0.948 205 S CA -0.089 57.858 58.200 -0.422 0.000 0.948 205 S CB -0.557 62.326 63.200 -0.529 0.000 0.779 205 S HN 0.361 nan 8.310 nan 0.000 0.487 206 F N 0.779 120.741 119.950 0.020 0.000 2.772 206 F HA 0.482 5.009 4.527 0.000 0.000 0.316 206 F C 0.193 176.005 175.800 0.019 0.000 1.114 206 F CA -0.906 57.104 58.000 0.016 0.000 1.191 206 F CB 0.276 39.283 39.000 0.012 0.000 1.065 206 F HN 0.149 nan 8.300 nan 0.000 0.534 207 N N -0.202 118.562 118.700 0.107 0.000 2.494 207 N HA 0.529 5.269 4.740 0.000 0.000 0.270 207 N C -1.385 174.162 175.510 0.062 0.000 1.285 207 N CA -0.649 52.455 53.050 0.091 0.000 0.812 207 N CB 2.411 40.959 38.487 0.103 0.000 1.557 207 N HN -0.140 nan 8.380 nan 0.000 0.487 208 I N 1.872 122.481 120.570 0.065 0.000 2.315 208 I HA 0.377 4.548 4.170 0.000 0.000 0.291 208 I C -0.636 175.560 176.117 0.132 0.000 1.006 208 I CA -0.316 61.030 61.300 0.078 0.000 1.265 208 I CB 0.643 38.658 38.000 0.025 0.000 1.387 208 I HN 0.322 nan 8.210 nan 0.000 0.475 209 I N 8.960 129.624 120.570 0.158 0.000 2.437 209 I HA 0.297 4.467 4.170 0.000 0.000 0.279 209 I C -2.193 174.006 176.117 0.138 0.000 1.028 209 I CA -2.003 59.380 61.300 0.138 0.000 1.142 209 I CB 1.530 39.582 38.000 0.088 0.000 1.266 209 I HN 0.275 nan 8.210 nan 0.000 0.461 210 P HA 0.094 nan 4.420 nan 0.000 0.269 210 P C -0.557 176.688 177.300 -0.092 0.000 1.215 210 P CA 0.032 63.099 63.100 -0.055 0.000 0.780 210 P CB 1.106 32.769 31.700 -0.061 0.000 0.898 211 S N -0.049 115.543 115.700 -0.180 0.000 2.535 211 S HA 0.418 4.889 4.470 0.000 0.000 0.272 211 S C -0.621 173.886 174.600 -0.156 0.000 1.149 211 S CA -0.765 57.357 58.200 -0.131 0.000 0.888 211 S CB 0.737 63.873 63.200 -0.107 0.000 1.110 211 S HN 0.285 nan 8.310 nan 0.000 0.463 212 S N 1.498 117.126 115.700 -0.120 0.000 2.603 212 S HA 0.774 5.244 4.470 0.000 0.000 0.268 212 S C -0.029 174.513 174.600 -0.096 0.000 1.317 212 S CA -0.375 57.760 58.200 -0.109 0.000 1.012 212 S CB 1.221 64.367 63.200 -0.089 0.000 0.926 212 S HN 1.043 nan 8.310 nan 0.000 0.539 213 T N -0.326 114.178 114.554 -0.082 0.000 3.193 213 T HA 0.507 4.857 4.350 0.000 0.000 0.332 213 T C 0.434 175.103 174.700 -0.051 0.000 1.208 213 T CA -0.345 61.716 62.100 -0.065 0.000 1.080 213 T CB 0.895 69.728 68.868 -0.057 0.000 1.180 213 T HN 0.629 nan 8.240 nan 0.000 0.469 214 G N 1.728 110.502 108.800 -0.043 0.000 3.233 214 G HA2 0.429 4.389 3.960 0.000 0.000 0.227 214 G HA3 0.429 4.389 3.960 0.000 0.000 0.227 214 G C 1.426 176.307 174.900 -0.032 0.000 1.175 214 G CA 0.511 45.589 45.100 -0.037 0.000 0.781 214 G HN 1.010 nan 8.290 nan 0.000 0.542 215 A N 0.918 123.720 122.820 -0.029 0.000 1.972 215 A HA 0.237 4.558 4.320 0.000 0.000 0.219 215 A C 2.677 180.243 177.584 -0.030 0.000 1.169 215 A CA 2.081 54.103 52.037 -0.026 0.000 0.635 215 A CB -0.378 18.612 19.000 -0.017 0.000 0.810 215 A HN 0.607 nan 8.150 nan 0.000 0.446 216 A N -0.293 122.509 122.820 -0.029 0.000 1.872 216 A HA -0.070 4.250 4.320 0.000 0.000 0.214 216 A C 2.107 179.673 177.584 -0.030 0.000 1.187 216 A CA 1.749 53.769 52.037 -0.028 0.000 0.614 216 A CB -0.413 18.573 19.000 -0.024 0.000 0.826 216 A HN 0.515 nan 8.150 nan 0.000 0.442 217 K N -0.072 120.310 120.400 -0.030 0.000 2.097 217 K HA -0.079 4.241 4.320 0.000 0.000 0.206 217 K C 1.992 178.572 176.600 -0.033 0.000 1.049 217 K CA 1.174 57.442 56.287 -0.031 0.000 0.933 217 K CB -0.308 32.174 32.500 -0.030 0.000 0.717 217 K HN 0.354 nan 8.250 nan 0.000 0.442 218 A N 0.581 123.382 122.820 -0.032 0.000 2.019 218 A HA -0.095 4.225 4.320 0.000 0.000 0.219 218 A C 2.103 179.666 177.584 -0.035 0.000 1.164 218 A CA 1.390 53.407 52.037 -0.033 0.000 0.644 218 A CB -0.496 18.487 19.000 -0.029 0.000 0.805 218 A HN 0.179 nan 8.150 nan 0.000 0.449 219 V N -0.092 119.801 119.914 -0.035 0.000 2.469 219 V HA -0.229 3.892 4.120 0.000 0.000 0.251 219 V C 2.701 178.769 176.094 -0.042 0.000 1.064 219 V CA 1.864 64.142 62.300 -0.036 0.000 1.066 219 V CB -1.293 30.508 31.823 -0.038 0.000 0.667 219 V HN 0.632 nan 8.190 nan 0.000 0.461 220 G N -0.550 108.223 108.800 -0.044 0.000 2.471 220 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 220 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 220 G C 1.655 176.530 174.900 -0.042 0.000 1.125 220 G CA 0.609 45.680 45.100 -0.047 0.000 0.775 220 G HN 0.495 nan 8.290 nan 0.000 0.548 221 K N -0.142 120.233 120.400 -0.042 0.000 2.186 221 K HA 0.068 4.388 4.320 0.000 0.000 0.202 221 K C 2.481 179.052 176.600 -0.048 0.000 1.052 221 K CA 1.031 57.289 56.287 -0.047 0.000 0.965 221 K CB 0.133 32.599 32.500 -0.057 0.000 0.746 221 K HN 0.329 nan 8.250 nan 0.000 0.457 222 V N -1.564 118.325 119.914 -0.040 0.000 3.406 222 V HA 0.181 4.301 4.120 0.000 0.000 0.263 222 V C 0.632 176.723 176.094 -0.005 0.000 1.172 222 V CA 0.481 62.767 62.300 -0.023 0.000 1.140 222 V CB -0.215 31.601 31.823 -0.011 0.000 0.784 222 V HN 0.052 nan 8.190 nan 0.000 0.467 223 L N 0.790 122.002 121.223 -0.018 0.000 2.480 223 L HA 0.421 4.761 4.340 0.000 0.000 0.253 223 L C -1.932 174.916 176.870 -0.036 0.000 1.324 223 L CA -1.310 53.519 54.840 -0.018 0.000 0.916 223 L CB 1.926 43.969 42.059 -0.027 0.000 1.160 223 L HN 0.027 nan 8.230 nan 0.000 0.503 224 P HA -0.235 nan 4.420 nan 0.000 0.217 224 P C 1.136 178.416 177.300 -0.033 0.000 1.148 224 P CA 1.201 64.287 63.100 -0.024 0.000 0.834 224 P CB 0.293 31.988 31.700 -0.008 0.000 0.783 225 D N -0.790 119.590 120.400 -0.032 0.000 2.263 225 D HA -0.100 4.541 4.640 0.000 0.000 0.208 225 D C 1.319 177.538 176.300 -0.135 0.000 0.971 225 D CA 0.828 54.805 54.000 -0.039 0.000 0.867 225 D CB -0.127 40.695 40.800 0.036 0.000 0.929 225 D HN 0.199 nan 8.370 nan 0.000 0.492 226 L N 0.482 121.605 121.223 -0.166 0.000 2.628 226 L HA 0.091 4.431 4.340 0.000 0.000 0.229 226 L C 0.989 177.801 176.870 -0.098 0.000 1.137 226 L CA -0.390 54.338 54.840 -0.187 0.000 0.909 226 L CB -0.295 41.641 42.059 -0.205 0.000 1.137 226 L HN -0.061 nan 8.230 nan 0.000 0.470 227 N N 1.559 120.218 118.700 -0.068 0.000 2.357 227 N HA -0.087 4.653 4.740 0.000 0.000 0.257 227 N C 1.206 176.692 175.510 -0.039 0.000 1.250 227 N CA 1.490 54.513 53.050 -0.045 0.000 0.862 227 N CB 1.009 39.476 38.487 -0.033 0.000 1.066 227 N HN 0.353 nan 8.380 nan 0.000 0.468 228 G N 3.445 112.226 108.800 -0.032 0.000 2.189 228 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 228 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 228 G C 0.866 175.753 174.900 -0.022 0.000 0.975 228 G CA 0.771 45.857 45.100 -0.024 0.000 0.644 228 G HN 0.718 nan 8.290 nan 0.000 0.537 229 K N -0.753 119.628 120.400 -0.032 0.000 2.367 229 K HA 0.467 4.787 4.320 0.000 0.000 0.194 229 K C 0.686 177.277 176.600 -0.015 0.000 1.027 229 K CA 0.332 56.604 56.287 -0.025 0.000 1.075 229 K CB 0.431 32.904 32.500 -0.045 0.000 0.845 229 K HN 0.414 nan 8.250 nan 0.000 0.529 230 L N -0.751 120.460 121.223 -0.021 0.000 2.393 230 L HA 0.469 4.809 4.340 0.000 0.000 0.260 230 L C -0.363 176.498 176.870 -0.015 0.000 1.002 230 L CA -0.745 54.087 54.840 -0.013 0.000 0.818 230 L CB 2.456 44.504 42.059 -0.019 0.000 1.369 230 L HN -0.204 nan 8.230 nan 0.000 0.412 231 T N -0.291 114.256 114.554 -0.011 0.000 2.663 231 T HA 0.758 5.108 4.350 0.000 0.000 0.305 231 T C -1.161 173.529 174.700 -0.016 0.000 1.660 231 T CA 0.241 62.330 62.100 -0.018 0.000 0.976 231 T CB 1.791 70.647 68.868 -0.019 0.000 1.705 231 T HN 1.112 nan 8.240 nan 0.000 0.494 232 G N 0.512 109.296 108.800 -0.027 0.000 2.335 232 G HA2 0.567 4.527 3.960 0.000 0.000 0.291 232 G HA3 0.567 4.527 3.960 0.000 0.000 0.291 232 G C -1.675 173.187 174.900 -0.063 0.000 1.261 232 G CA 0.084 45.164 45.100 -0.033 0.000 0.871 232 G HN 1.179 nan 8.290 nan 0.000 0.491 233 M N -1.456 118.090 119.600 -0.090 0.000 3.223 233 M HA 0.925 5.406 4.480 0.000 0.000 0.282 233 M C -0.357 175.829 176.300 -0.190 0.000 1.346 233 M CA -1.008 54.197 55.300 -0.159 0.000 0.789 233 M CB 1.296 33.759 32.600 -0.227 0.000 1.724 233 M HN 1.270 nan 8.290 nan 0.000 0.447 234 S N -0.971 114.553 115.700 -0.292 0.000 2.588 234 S HA 0.899 5.369 4.470 0.000 0.000 0.275 234 S C -2.167 172.184 174.600 -0.416 0.000 1.130 234 S CA -0.607 57.454 58.200 -0.232 0.000 0.855 234 S CB 1.085 64.232 63.200 -0.089 0.000 1.116 234 S HN 0.511 nan 8.310 nan 0.000 0.472 235 F N 2.593 122.558 119.950 0.025 0.000 2.499 235 F HA 0.536 5.063 4.527 -0.000 0.000 0.333 235 F C 0.464 176.285 175.800 0.036 0.000 1.138 235 F CA -0.784 57.228 58.000 0.020 0.000 0.945 235 F CB 1.487 40.495 39.000 0.014 0.000 1.181 235 F HN 0.329 nan 8.300 nan 0.000 0.435 236 R N 2.939 123.545 120.500 0.177 0.000 2.298 236 R HA 0.569 4.909 4.340 0.000 0.000 0.310 236 R C -0.519 175.856 176.300 0.124 0.000 1.068 236 R CA -0.353 55.823 56.100 0.126 0.000 0.957 236 R CB 1.177 31.509 30.300 0.053 0.000 1.003 236 R HN 0.535 nan 8.270 nan 0.000 0.454 237 V N 0.721 120.697 119.914 0.104 0.000 3.046 237 V HA 0.546 4.667 4.120 0.000 0.000 0.316 237 V C -2.359 173.745 176.094 0.016 0.000 1.104 237 V CA -2.774 59.559 62.300 0.054 0.000 1.006 237 V CB 2.234 34.083 31.823 0.043 0.000 1.058 237 V HN 0.448 nan 8.190 nan 0.000 0.440 238 P HA 0.149 nan 4.420 nan 0.000 0.238 238 P C -0.149 177.112 177.300 -0.065 0.000 1.649 238 P CA 0.737 63.788 63.100 -0.082 0.000 0.960 238 P CB -0.948 30.663 31.700 -0.148 0.000 1.911 239 T N -4.754 109.782 114.554 -0.030 0.000 2.900 239 T HA 0.254 4.604 4.350 0.000 0.000 0.295 239 T C 0.620 175.307 174.700 -0.022 0.000 1.044 239 T CA -0.712 61.373 62.100 -0.026 0.000 0.995 239 T CB 1.821 70.687 68.868 -0.002 0.000 1.072 239 T HN -0.163 nan 8.240 nan 0.000 0.473 240 V N 0.252 120.145 119.914 -0.034 0.000 2.719 240 V HA 0.168 4.288 4.120 0.000 0.000 0.252 240 V C 0.178 176.260 176.094 -0.021 0.000 1.065 240 V CA 2.157 64.439 62.300 -0.030 0.000 1.086 240 V CB -0.700 31.092 31.823 -0.051 0.000 0.700 240 V HN 1.102 nan 8.190 nan 0.000 0.467 241 D N -2.644 117.738 120.400 -0.030 0.000 2.683 241 D HA 0.425 5.065 4.640 0.000 0.000 0.246 241 D C -1.270 175.013 176.300 -0.029 0.000 1.238 241 D CA 0.516 54.503 54.000 -0.022 0.000 0.759 241 D CB 2.084 42.873 40.800 -0.018 0.000 1.349 241 D HN 0.099 nan 8.370 nan 0.000 0.426 242 V N 0.513 120.394 119.914 -0.054 0.000 3.264 242 V HA 0.050 4.170 4.120 0.000 0.000 0.470 242 V C -0.365 175.626 176.094 -0.171 0.000 0.682 242 V CA 0.334 62.600 62.300 -0.056 0.000 2.011 242 V CB -1.144 30.728 31.823 0.081 0.000 2.470 242 V HN 0.653 nan 8.190 nan 0.000 0.498 243 S N 2.345 117.750 115.700 -0.493 0.000 2.745 243 S HA 0.948 5.419 4.470 0.000 0.000 0.306 243 S C -0.495 173.777 174.600 -0.547 0.000 1.137 243 S CA -0.297 57.511 58.200 -0.653 0.000 0.900 243 S CB 2.568 65.045 63.200 -1.205 0.000 1.176 243 S HN 1.683 nan 8.310 nan 0.000 0.520 244 V N 1.173 120.867 119.914 -0.365 0.000 2.851 244 V HA 0.576 4.696 4.120 0.000 0.000 0.307 244 V C -1.425 174.638 176.094 -0.052 0.000 1.129 244 V CA -0.504 61.604 62.300 -0.321 0.000 0.932 244 V CB 1.959 33.164 31.823 -1.029 0.000 1.024 244 V HN 0.668 nan 8.190 nan 0.000 0.426 245 V N 4.983 124.905 119.914 0.013 0.000 2.509 245 V HA 0.490 4.611 4.120 0.000 0.000 0.284 245 V C -0.409 175.638 176.094 -0.080 0.000 1.047 245 V CA -0.187 62.118 62.300 0.008 0.000 0.952 245 V CB 1.703 33.520 31.823 -0.010 0.000 0.988 245 V HN 0.926 nan 8.190 nan 0.000 0.469 246 D N 4.710 125.085 120.400 -0.042 0.000 2.446 246 D HA 0.280 4.920 4.640 0.000 0.000 0.251 246 D C -1.090 175.201 176.300 -0.014 0.000 1.137 246 D CA -0.431 53.541 54.000 -0.047 0.000 0.890 246 D CB 1.490 42.266 40.800 -0.040 0.000 1.071 246 D HN 0.334 nan 8.370 nan 0.000 0.528 247 L N 3.568 124.788 121.223 -0.004 0.000 2.262 247 L HA 0.483 4.823 4.340 0.000 0.000 0.288 247 L C -0.582 176.282 176.870 -0.009 0.000 1.035 247 L CA -0.095 54.749 54.840 0.007 0.000 0.820 247 L CB 1.495 43.571 42.059 0.028 0.000 1.204 247 L HN 0.166 nan 8.230 nan 0.000 0.424 248 T N 5.112 119.652 114.554 -0.024 0.000 2.738 248 T HA 0.508 4.858 4.350 0.000 0.000 0.298 248 T C -0.633 174.063 174.700 -0.006 0.000 0.962 248 T CA -0.146 61.901 62.100 -0.089 0.000 0.972 248 T CB 0.895 69.707 68.868 -0.095 0.000 0.928 248 T HN 0.458 nan 8.240 nan 0.000 0.474 249 V N 4.270 124.181 119.914 -0.006 0.000 2.876 249 V HA 0.706 4.826 4.120 0.000 0.000 0.312 249 V C -0.839 175.398 176.094 0.238 0.000 1.085 249 V CA -1.317 61.054 62.300 0.118 0.000 0.945 249 V CB 2.171 34.048 31.823 0.091 0.000 1.017 249 V HN 0.821 nan 8.190 nan 0.000 0.428 250 R N 5.970 126.638 120.500 0.280 0.000 2.295 250 R HA 0.700 5.040 4.340 0.000 0.000 0.324 250 R C -0.565 175.834 176.300 0.166 0.000 0.968 250 R CA -0.530 55.736 56.100 0.277 0.000 0.837 250 R CB 1.173 31.584 30.300 0.184 0.000 1.133 250 R HN 0.843 nan 8.270 nan 0.000 0.450 251 I N 0.099 120.757 120.570 0.146 0.000 2.648 251 I HA 0.418 4.588 4.170 0.000 0.000 0.304 251 I C 0.633 176.817 176.117 0.112 0.000 1.009 251 I CA -0.845 60.538 61.300 0.138 0.000 1.114 251 I CB 2.196 40.278 38.000 0.137 0.000 1.293 251 I HN 0.721 nan 8.210 nan 0.000 0.449 252 E N 2.898 123.171 120.200 0.122 0.000 2.033 252 E HA -0.054 4.296 4.350 0.000 0.000 0.189 252 E C 0.741 177.393 176.600 0.087 0.000 0.979 252 E CA 0.596 57.050 56.400 0.091 0.000 0.802 252 E CB 0.312 30.062 29.700 0.084 0.000 0.763 252 E HN 0.598 nan 8.360 nan 0.000 0.449 253 K N 0.973 121.447 120.400 0.124 0.000 2.312 253 K HA 0.269 4.589 4.320 0.000 0.000 0.287 253 K C -1.034 175.630 176.600 0.105 0.000 1.062 253 K CA -0.233 56.131 56.287 0.128 0.000 0.934 253 K CB 1.065 33.676 32.500 0.184 0.000 1.027 253 K HN 0.120 nan 8.250 nan 0.000 0.478 254 A N 3.148 126.002 122.820 0.058 0.000 2.511 254 A HA 0.442 4.763 4.320 0.000 0.000 0.242 254 A C -0.453 177.115 177.584 -0.027 0.000 1.069 254 A CA 0.170 52.214 52.037 0.011 0.000 0.763 254 A CB 0.215 19.226 19.000 0.019 0.000 1.001 254 A HN 0.815 nan 8.150 nan 0.000 0.498 255 A N 2.302 125.041 122.820 -0.136 0.000 2.520 255 A HA 0.694 5.014 4.320 0.000 0.000 0.298 255 A C 0.159 177.644 177.584 -0.165 0.000 1.051 255 A CA 0.047 51.949 52.037 -0.225 0.000 0.690 255 A CB 0.787 19.352 19.000 -0.726 0.000 1.281 255 A HN 1.987 nan 8.150 nan 0.000 0.402 256 S N 0.934 116.587 115.700 -0.079 0.000 2.624 256 S HA 0.307 4.777 4.470 0.000 0.000 0.263 256 S C 0.853 175.454 174.600 0.001 0.000 1.287 256 S CA 0.127 58.326 58.200 -0.002 0.000 0.990 256 S CB 0.193 63.413 63.200 0.034 0.000 0.950 256 S HN 1.009 nan 8.310 nan 0.000 0.561 257 Y N 0.957 121.242 120.300 -0.025 0.000 2.224 257 Y HA -0.103 4.447 4.550 0.000 0.000 0.289 257 Y C 1.795 177.728 175.900 0.054 0.000 1.146 257 Y CA 2.127 60.233 58.100 0.011 0.000 1.182 257 Y CB -0.485 37.999 38.460 0.039 0.000 0.983 257 Y HN 0.718 nan 8.280 nan 0.000 0.524 258 D N -0.268 120.184 120.400 0.088 0.000 2.144 258 D HA -0.150 4.490 4.640 0.000 0.000 0.199 258 D C 2.251 178.547 176.300 -0.007 0.000 0.984 258 D CA 1.311 55.341 54.000 0.050 0.000 0.834 258 D CB -0.457 40.395 40.800 0.088 0.000 0.955 258 D HN 0.456 nan 8.370 nan 0.000 0.465 259 A N 0.686 123.500 122.820 -0.012 0.000 1.898 259 A HA -0.114 4.206 4.320 0.000 0.000 0.216 259 A C 2.358 179.973 177.584 0.051 0.000 1.181 259 A CA 0.751 52.805 52.037 0.030 0.000 0.620 259 A CB -0.601 18.424 19.000 0.042 0.000 0.819 259 A HN 0.183 nan 8.150 nan 0.000 0.442 260 I N -0.692 119.801 120.570 -0.127 0.000 2.252 260 I HA -0.265 3.905 4.170 0.000 0.000 0.245 260 I C 2.475 178.497 176.117 -0.159 0.000 1.102 260 I CA 1.566 62.784 61.300 -0.137 0.000 1.385 260 I CB -0.301 37.489 38.000 -0.350 0.000 1.064 260 I HN 0.292 nan 8.210 nan 0.000 0.414 261 K N 0.534 120.811 120.400 -0.205 0.000 2.032 261 K HA -0.140 4.181 4.320 0.000 0.000 0.209 261 K C 2.275 178.836 176.600 -0.064 0.000 1.048 261 K CA 1.777 58.053 56.287 -0.019 0.000 0.927 261 K CB -0.170 32.412 32.500 0.136 0.000 0.712 261 K HN 0.156 nan 8.250 nan 0.000 0.441 262 S N 0.727 116.388 115.700 -0.065 0.000 2.382 262 S HA -0.157 4.313 4.470 0.000 0.000 0.228 262 S C 2.074 176.608 174.600 -0.110 0.000 1.027 262 S CA 1.190 59.330 58.200 -0.101 0.000 0.991 262 S CB -0.237 62.940 63.200 -0.039 0.000 0.823 262 S HN 0.442 nan 8.310 nan 0.000 0.469 263 A N 1.556 124.345 122.820 -0.052 0.000 1.902 263 A HA -0.037 4.283 4.320 0.000 0.000 0.217 263 A C 2.064 179.573 177.584 -0.124 0.000 1.181 263 A CA 1.200 53.193 52.037 -0.073 0.000 0.623 263 A CB -0.668 18.323 19.000 -0.015 0.000 0.818 263 A HN 0.492 nan 8.150 nan 0.000 0.443 264 I N -0.742 119.730 120.570 -0.164 0.000 2.252 264 I HA -0.230 3.940 4.170 0.000 0.000 0.245 264 I C 2.531 178.576 176.117 -0.120 0.000 1.102 264 I CA 1.738 62.937 61.300 -0.169 0.000 1.385 264 I CB -0.293 37.488 38.000 -0.366 0.000 1.064 264 I HN 0.376 nan 8.210 nan 0.000 0.414 265 K N 1.073 121.296 120.400 -0.294 0.000 2.032 265 K HA -0.173 4.147 4.320 0.000 0.000 0.209 265 K C 2.279 178.755 176.600 -0.206 0.000 1.048 265 K CA 1.907 57.916 56.287 -0.463 0.000 0.927 265 K CB 0.002 31.996 32.500 -0.842 0.000 0.712 265 K HN 0.132 nan 8.250 nan 0.000 0.441 266 S N 0.515 116.115 115.700 -0.168 0.000 2.370 266 S HA -0.162 4.308 4.470 0.000 0.000 0.226 266 S C 2.013 176.569 174.600 -0.074 0.000 1.033 266 S CA 1.216 59.353 58.200 -0.105 0.000 1.011 266 S CB -0.306 62.837 63.200 -0.096 0.000 0.852 266 S HN 0.536 nan 8.310 nan 0.000 0.457 267 A N 1.764 124.540 122.820 -0.073 0.000 1.933 267 A HA -0.099 4.221 4.320 0.000 0.000 0.218 267 A C 2.357 179.931 177.584 -0.016 0.000 1.175 267 A CA 1.921 53.930 52.037 -0.047 0.000 0.628 267 A CB -0.911 18.058 19.000 -0.052 0.000 0.814 267 A HN 0.627 nan 8.150 nan 0.000 0.444 268 S N -0.245 115.457 115.700 0.002 0.000 2.423 268 S HA -0.112 4.358 4.470 0.000 0.000 0.231 268 S C 1.380 175.999 174.600 0.031 0.000 1.014 268 S CA 1.346 59.574 58.200 0.046 0.000 0.965 268 S CB -0.328 62.942 63.200 0.116 0.000 0.785 268 S HN 0.673 nan 8.310 nan 0.000 0.495 269 E N 0.735 120.936 120.200 0.000 0.000 2.474 269 E HA 0.258 4.609 4.350 0.000 0.000 0.194 269 E C 1.314 177.910 176.600 -0.007 0.000 1.041 269 E CA 0.269 56.668 56.400 -0.001 0.000 0.874 269 E CB 0.385 30.074 29.700 -0.018 0.000 0.914 269 E HN 0.679 nan 8.360 nan 0.000 0.498 270 G N 1.061 109.854 108.800 -0.012 0.000 3.069 270 G HA2 -0.016 3.944 3.960 0.000 0.000 0.205 270 G HA3 -0.016 3.944 3.960 0.000 0.000 0.205 270 G C 0.642 175.535 174.900 -0.012 0.000 1.771 270 G CA -0.262 44.829 45.100 -0.015 0.000 0.739 270 G HN -0.101 nan 8.290 nan 0.000 0.784 271 K N 0.357 120.746 120.400 -0.018 0.000 2.074 271 K HA 0.027 4.347 4.320 0.000 0.000 0.209 271 K C 1.811 178.403 176.600 -0.012 0.000 1.048 271 K CA 1.126 57.403 56.287 -0.017 0.000 0.926 271 K CB -0.535 31.951 32.500 -0.024 0.000 0.713 271 K HN 0.222 nan 8.250 nan 0.000 0.444 272 L N 0.651 121.868 121.223 -0.009 0.000 2.791 272 L HA 0.173 4.513 4.340 0.000 0.000 0.239 272 L C 0.178 177.056 176.870 0.014 0.000 1.203 272 L CA -0.487 54.353 54.840 -0.001 0.000 1.002 272 L CB 0.086 42.145 42.059 -0.000 0.000 1.295 272 L HN 0.083 nan 8.230 nan 0.000 0.504 273 K N 0.685 121.093 120.400 0.013 0.000 2.484 273 K HA 0.177 4.497 4.320 0.000 0.000 0.280 273 K C 1.269 177.885 176.600 0.026 0.000 1.013 273 K CA 1.144 57.446 56.287 0.026 0.000 1.029 273 K CB 0.355 32.867 32.500 0.020 0.000 0.902 273 K HN 0.247 nan 8.250 nan 0.000 0.481 274 G N 3.604 112.429 108.800 0.043 0.000 2.241 274 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 274 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 274 G C 0.536 175.456 174.900 0.035 0.000 0.998 274 G CA 0.241 45.363 45.100 0.037 0.000 0.621 274 G HN 0.520 nan 8.290 nan 0.000 0.519 275 I N 0.062 120.652 120.570 0.033 0.000 3.132 275 I HA 0.470 4.640 4.170 0.000 0.000 0.255 275 I C 1.361 177.513 176.117 0.058 0.000 1.118 275 I CA 0.159 61.476 61.300 0.029 0.000 1.463 275 I CB -0.450 37.554 38.000 0.008 0.000 1.356 275 I HN 0.284 nan 8.210 nan 0.000 0.463 276 I N 1.237 121.847 120.570 0.065 0.000 2.354 276 I HA 0.563 4.734 4.170 0.000 0.000 0.292 276 I C 0.171 176.371 176.117 0.139 0.000 0.989 276 I CA -0.300 61.059 61.300 0.097 0.000 1.188 276 I CB 1.434 39.478 38.000 0.074 0.000 1.342 276 I HN 0.093 nan 8.210 nan 0.000 0.457 277 G N 5.470 114.382 108.800 0.187 0.000 2.471 277 G HA2 0.424 4.384 3.960 0.000 0.000 0.332 277 G HA3 0.424 4.384 3.960 0.000 0.000 0.332 277 G C -2.146 172.953 174.900 0.331 0.000 1.176 277 G CA -0.385 44.854 45.100 0.232 0.000 0.949 277 G HN 0.571 nan 8.290 nan 0.000 0.488 278 Y N 0.616 121.037 120.300 0.202 0.000 2.386 278 Y HA 0.541 5.091 4.550 0.001 0.000 0.334 278 Y C -0.486 175.548 175.900 0.223 0.000 1.002 278 Y CA -0.939 57.312 58.100 0.253 0.000 1.068 278 Y CB 2.023 40.606 38.460 0.206 0.000 1.203 278 Y HN 0.660 nan 8.280 nan 0.000 0.443 279 V N 2.000 121.750 119.914 -0.272 0.000 2.962 279 V HA 0.653 4.773 4.120 0.000 0.000 0.313 279 V C -0.712 175.179 176.094 -0.338 0.000 1.099 279 V CA -0.805 61.410 62.300 -0.141 0.000 0.971 279 V CB 2.253 34.124 31.823 0.080 0.000 1.028 279 V HN 0.867 nan 8.190 nan 0.000 0.430 280 E N 1.177 121.311 120.200 -0.110 0.000 3.105 280 E HA 0.330 4.680 4.350 0.000 0.000 0.198 280 E C -0.460 176.142 176.600 0.003 0.000 0.976 280 E CA -0.186 56.184 56.400 -0.050 0.000 1.219 280 E CB 0.978 30.730 29.700 0.087 0.000 1.081 280 E HN 0.867 nan 8.360 nan 0.000 0.464 281 E N 0.472 120.668 120.200 -0.007 0.000 2.281 281 E HA 0.227 4.577 4.350 0.000 0.000 0.257 281 E C -0.737 175.860 176.600 -0.006 0.000 0.971 281 E CA -0.852 55.543 56.400 -0.009 0.000 0.839 281 E CB 1.004 30.685 29.700 -0.032 0.000 1.238 281 E HN -0.044 nan 8.360 nan 0.000 0.412 282 D N 1.756 122.145 120.400 -0.019 0.000 2.845 282 D HA 0.181 4.821 4.640 0.000 0.000 0.235 282 D C -0.279 175.993 176.300 -0.045 0.000 1.158 282 D CA 0.231 54.224 54.000 -0.012 0.000 0.990 282 D CB -0.310 40.481 40.800 -0.015 0.000 1.094 282 D HN 0.159 nan 8.370 nan 0.000 0.486 283 L N 0.045 121.235 121.223 -0.055 0.000 2.431 283 L HA 0.602 4.943 4.340 0.000 0.000 0.260 283 L C 0.675 177.460 176.870 -0.142 0.000 1.098 283 L CA -1.036 53.691 54.840 -0.188 0.000 0.800 283 L CB 1.119 42.946 42.059 -0.387 0.000 1.210 283 L HN -0.046 nan 8.230 nan 0.000 0.465 284 V N -3.106 116.629 119.914 -0.299 0.000 3.160 284 V HA 0.380 4.501 4.120 0.000 0.000 0.310 284 V C 0.837 176.640 176.094 -0.485 0.000 1.181 284 V CA -0.055 62.094 62.300 -0.252 0.000 1.047 284 V CB 1.362 33.128 31.823 -0.095 0.000 1.068 284 V HN 0.905 nan 8.190 nan 0.000 0.441 285 S N 0.805 116.257 115.700 -0.413 0.000 2.390 285 S HA -0.338 4.132 4.470 0.000 0.000 0.234 285 S C 1.859 176.361 174.600 -0.164 0.000 1.063 285 S CA 2.969 61.008 58.200 -0.268 0.000 1.108 285 S CB -1.848 61.413 63.200 0.101 0.000 0.975 285 S HN 1.992 nan 8.310 nan 0.000 0.442 286 T N -0.492 113.965 114.554 -0.162 0.000 2.897 286 T HA -0.112 4.238 4.350 0.000 0.000 0.271 286 T C 1.251 175.805 174.700 -0.244 0.000 1.084 286 T CA 1.435 63.438 62.100 -0.162 0.000 1.123 286 T CB -0.747 68.036 68.868 -0.142 0.000 0.865 286 T HN 0.392 nan 8.240 nan 0.000 0.496 287 D N 0.649 120.802 120.400 -0.412 0.000 2.310 287 D HA 0.029 4.670 4.640 0.000 0.000 0.212 287 D C 0.870 176.753 176.300 -0.696 0.000 0.965 287 D CA 0.670 54.314 54.000 -0.593 0.000 0.879 287 D CB -0.276 40.033 40.800 -0.818 0.000 0.921 287 D HN 0.526 nan 8.370 nan 0.000 0.510 288 F N 0.283 120.080 119.950 -0.256 0.000 2.727 288 F HA 0.105 4.632 4.527 0.000 0.000 0.302 288 F C 0.851 176.622 175.800 -0.047 0.000 1.097 288 F CA -0.285 57.625 58.000 -0.150 0.000 1.330 288 F CB 0.091 38.983 39.000 -0.179 0.000 1.084 288 F HN -0.336 nan 8.300 nan 0.000 0.578 289 V N 1.084 121.011 119.914 0.021 0.000 2.529 289 V HA 0.316 4.436 4.120 0.000 0.000 0.292 289 V C 1.208 177.299 176.094 -0.005 0.000 1.028 289 V CA 1.016 63.326 62.300 0.017 0.000 1.074 289 V CB 0.194 31.959 31.823 -0.097 0.000 0.958 289 V HN 0.656 nan 8.190 nan 0.000 0.481 290 G N 3.632 112.443 108.800 0.017 0.000 2.175 290 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 290 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 290 G C 0.122 175.102 174.900 0.133 0.000 0.982 290 G CA 0.105 45.078 45.100 -0.213 0.000 0.641 290 G HN 0.713 nan 8.290 nan 0.000 0.527 291 D N 1.128 121.704 120.400 0.293 0.000 2.348 291 D HA 0.430 5.070 4.640 0.000 0.000 0.253 291 D C 1.803 178.398 176.300 0.491 0.000 1.161 291 D CA 0.584 54.796 54.000 0.352 0.000 0.876 291 D CB 1.145 42.150 40.800 0.340 0.000 1.160 291 D HN 0.334 nan 8.370 nan 0.000 0.459 292 S N 3.501 119.434 115.700 0.389 0.000 2.527 292 S HA 0.042 4.512 4.470 0.000 0.000 0.222 292 S C 0.957 175.623 174.600 0.110 0.000 0.985 292 S CA -0.194 58.126 58.200 0.199 0.000 0.921 292 S CB 0.343 63.611 63.200 0.113 0.000 0.772 292 S HN 0.290 nan 8.310 nan 0.000 0.529 293 R N 1.713 122.309 120.500 0.159 0.000 2.738 293 R HA 0.413 4.753 4.340 0.000 0.000 0.268 293 R C 1.352 177.732 176.300 0.133 0.000 1.062 293 R CA 0.472 56.648 56.100 0.127 0.000 1.158 293 R CB 0.196 30.586 30.300 0.150 0.000 1.046 293 R HN 0.176 nan 8.270 nan 0.000 0.493 294 S N -0.701 115.054 115.700 0.092 0.000 2.446 294 S HA 0.005 4.475 4.470 0.000 0.000 0.225 294 S C 0.349 175.000 174.600 0.085 0.000 1.016 294 S CA 0.622 58.873 58.200 0.084 0.000 0.943 294 S CB 0.251 63.470 63.200 0.032 0.000 0.786 294 S HN 0.505 nan 8.310 nan 0.000 0.508 295 S N 0.674 116.432 115.700 0.097 0.000 2.750 295 S HA 0.533 5.004 4.470 0.000 0.000 0.276 295 S C -1.525 173.166 174.600 0.151 0.000 1.165 295 S CA -0.670 57.589 58.200 0.099 0.000 1.047 295 S CB 0.170 63.401 63.200 0.052 0.000 1.056 295 S HN 0.088 nan 8.310 nan 0.000 0.481 296 I N 5.582 126.248 120.570 0.161 0.000 2.337 296 I HA 0.375 4.545 4.170 0.000 0.000 0.285 296 I C -0.131 176.102 176.117 0.193 0.000 1.041 296 I CA -0.436 60.970 61.300 0.177 0.000 1.199 296 I CB 0.372 38.443 38.000 0.118 0.000 1.370 296 I HN 0.606 nan 8.210 nan 0.000 0.470 297 F N 5.884 125.882 119.950 0.079 0.000 2.578 297 F HA 0.111 4.638 4.527 0.000 0.000 0.381 297 F C 0.728 176.525 175.800 -0.004 0.000 1.069 297 F CA 0.097 58.123 58.000 0.043 0.000 1.231 297 F CB 0.348 39.400 39.000 0.086 0.000 1.086 297 F HN 0.464 nan 8.300 nan 0.000 0.564 298 D N 5.925 125.944 120.400 -0.635 0.000 2.485 298 D HA 0.300 4.941 4.640 0.000 0.000 0.221 298 D C 0.811 176.600 176.300 -0.851 0.000 1.112 298 D CA 0.221 53.948 54.000 -0.456 0.000 0.911 298 D CB 1.299 42.078 40.800 -0.034 0.000 1.019 298 D HN 0.737 nan 8.370 nan 0.000 0.516 299 A N 4.802 127.143 122.820 -0.798 0.000 1.873 299 A HA -0.234 4.086 4.320 0.000 0.000 0.218 299 A C 1.936 179.496 177.584 -0.039 0.000 1.193 299 A CA 1.428 53.239 52.037 -0.377 0.000 0.629 299 A CB -0.218 18.730 19.000 -0.087 0.000 0.826 299 A HN 0.576 nan 8.150 nan 0.000 0.447 300 K N -0.548 119.820 120.400 -0.053 0.000 2.283 300 K HA 0.080 4.400 4.320 0.000 0.000 0.202 300 K C 2.095 178.668 176.600 -0.045 0.000 1.048 300 K CA 0.771 57.053 56.287 -0.008 0.000 0.948 300 K CB -0.210 32.292 32.500 0.004 0.000 0.742 300 K HN 0.476 nan 8.250 nan 0.000 0.458 301 A N 1.674 124.453 122.820 -0.069 0.000 1.970 301 A HA 0.062 4.382 4.320 0.000 0.000 0.216 301 A C 1.415 178.938 177.584 -0.102 0.000 1.170 301 A CA 0.897 52.895 52.037 -0.066 0.000 0.645 301 A CB -0.526 18.445 19.000 -0.048 0.000 0.816 301 A HN 0.315 nan 8.150 nan 0.000 0.447 302 G N -1.031 107.712 108.800 -0.095 0.000 2.634 302 G HA2 0.450 4.410 3.960 0.000 0.000 0.255 302 G HA3 0.450 4.410 3.960 0.000 0.000 0.255 302 G C -0.511 174.233 174.900 -0.260 0.000 1.205 302 G CA -0.042 45.022 45.100 -0.060 0.000 0.884 302 G HN 0.602 nan 8.290 nan 0.000 0.549 303 I N -0.498 119.932 120.570 -0.233 0.000 2.722 303 I HA 0.615 4.785 4.170 0.000 0.000 0.292 303 I C -0.392 175.599 176.117 -0.211 0.000 1.267 303 I CA -0.973 60.132 61.300 -0.326 0.000 1.036 303 I CB 1.987 39.863 38.000 -0.208 0.000 1.281 303 I HN 0.706 nan 8.210 nan 0.000 0.423 304 A N 5.939 128.634 122.820 -0.208 0.000 2.305 304 A HA 0.510 4.831 4.320 0.000 0.000 0.322 304 A C -0.008 177.546 177.584 -0.049 0.000 1.187 304 A CA -0.528 51.474 52.037 -0.058 0.000 0.825 304 A CB 1.434 20.466 19.000 0.054 0.000 1.164 304 A HN 0.859 nan 8.150 nan 0.000 0.498 305 L N 2.072 123.285 121.223 -0.017 0.000 2.102 305 L HA 0.195 4.535 4.340 0.000 0.000 0.202 305 L C 0.578 177.493 176.870 0.074 0.000 1.076 305 L CA 2.160 57.029 54.840 0.047 0.000 0.761 305 L CB -0.466 41.692 42.059 0.164 0.000 0.921 305 L HN 0.977 nan 8.230 nan 0.000 0.444 306 N N -4.176 114.587 118.700 0.104 0.000 3.243 306 N HA 0.169 4.909 4.740 0.000 0.000 0.280 306 N C -0.134 175.422 175.510 0.077 0.000 1.545 306 N CA -0.298 52.803 53.050 0.085 0.000 0.854 306 N CB -0.229 38.312 38.487 0.089 0.000 1.612 306 N HN -0.243 nan 8.380 nan 0.000 0.577 307 D N -1.162 119.269 120.400 0.051 0.000 2.351 307 D HA -0.037 4.603 4.640 0.000 0.000 0.216 307 D C -0.161 176.149 176.300 0.016 0.000 0.968 307 D CA 1.259 55.271 54.000 0.021 0.000 0.899 307 D CB -0.402 40.404 40.800 0.010 0.000 0.907 307 D HN 0.533 nan 8.370 nan 0.000 0.514 308 N N -1.227 117.515 118.700 0.071 0.000 2.194 308 N HA 0.116 4.856 4.740 0.000 0.000 0.231 308 N C -0.916 174.722 175.510 0.213 0.000 1.247 308 N CA -0.258 52.847 53.050 0.091 0.000 0.884 308 N CB 0.995 39.523 38.487 0.068 0.000 1.146 308 N HN -0.086 nan 8.380 nan 0.000 0.516 309 F N 1.805 121.757 119.950 0.004 0.000 2.730 309 F HA 0.520 5.047 4.527 0.000 0.000 0.335 309 F C -0.999 174.817 175.800 0.027 0.000 1.212 309 F CA -1.360 56.650 58.000 0.016 0.000 1.016 309 F CB 0.839 39.847 39.000 0.014 0.000 1.290 309 F HN -0.176 nan 8.300 nan 0.000 0.495 310 V N 2.271 122.081 119.914 -0.172 0.000 3.159 310 V HA 0.667 4.787 4.120 0.000 0.000 0.308 310 V C -1.633 174.339 176.094 -0.203 0.000 1.190 310 V CA -1.165 61.040 62.300 -0.157 0.000 1.037 310 V CB 2.120 33.971 31.823 0.046 0.000 1.060 310 V HN 0.749 nan 8.190 nan 0.000 0.437 311 K N 2.044 122.373 120.400 -0.118 0.000 2.394 311 K HA 0.718 5.038 4.320 0.000 0.000 0.260 311 K C -1.507 175.123 176.600 0.051 0.000 0.967 311 K CA -0.667 55.569 56.287 -0.085 0.000 0.855 311 K CB 1.354 33.775 32.500 -0.131 0.000 1.101 311 K HN 0.826 nan 8.250 nan 0.000 0.433 312 L N 4.101 125.379 121.223 0.091 0.000 2.325 312 L HA 0.543 4.883 4.340 0.000 0.000 0.278 312 L C -0.654 176.276 176.870 0.100 0.000 1.023 312 L CA -1.325 53.645 54.840 0.217 0.000 0.811 312 L CB 1.915 44.139 42.059 0.275 0.000 1.249 312 L HN 0.310 nan 8.230 nan 0.000 0.431 313 V N 1.999 121.938 119.914 0.041 0.000 2.487 313 V HA 0.775 4.895 4.120 0.000 0.000 0.298 313 V C -0.183 175.817 176.094 -0.157 0.000 1.028 313 V CA -0.459 61.755 62.300 -0.143 0.000 0.860 313 V CB 1.594 33.266 31.823 -0.252 0.000 0.991 313 V HN 0.860 nan 8.190 nan 0.000 0.427 314 A N 4.441 127.161 122.820 -0.167 0.000 2.381 314 A HA 0.776 5.096 4.320 0.000 0.000 0.299 314 A C -1.367 176.131 177.584 -0.143 0.000 1.049 314 A CA -0.577 51.417 52.037 -0.073 0.000 0.715 314 A CB 0.782 19.834 19.000 0.087 0.000 1.222 314 A HN 0.743 nan 8.150 nan 0.000 0.428 315 W N 0.911 122.107 121.300 -0.173 0.000 2.253 315 W HA 0.616 5.276 4.660 -0.000 0.000 0.348 315 W C -0.054 176.476 176.519 0.019 0.000 1.229 315 W CA 0.533 57.719 57.345 -0.263 0.000 1.335 315 W CB 0.739 29.589 29.460 -1.016 0.000 1.165 315 W HN 0.691 nan 8.180 nan 0.000 0.631 316 Y N -0.765 119.598 120.300 0.104 0.000 2.376 316 Y HA 0.194 4.744 4.550 0.000 0.000 0.321 316 Y C -1.065 174.921 175.900 0.143 0.000 1.189 316 Y CA -1.543 56.620 58.100 0.104 0.000 1.069 316 Y CB 0.682 39.183 38.460 0.067 0.000 1.292 316 Y HN 0.312 nan 8.280 nan 0.000 0.430 317 D N 4.707 125.259 120.400 0.254 0.000 2.402 317 D HA 0.001 4.641 4.640 0.000 0.000 0.235 317 D C 0.767 177.210 176.300 0.238 0.000 1.226 317 D CA 0.180 54.311 54.000 0.219 0.000 0.918 317 D CB 0.469 41.477 40.800 0.346 0.000 1.043 317 D HN 0.851 nan 8.370 nan 0.000 0.506 318 N N 3.244 121.987 118.700 0.072 0.000 2.258 318 N HA -0.232 4.508 4.740 0.000 0.000 0.187 318 N C 0.797 176.441 175.510 0.223 0.000 1.012 318 N CA 1.147 54.295 53.050 0.163 0.000 0.870 318 N CB 0.063 38.515 38.487 -0.058 0.000 0.977 318 N HN 0.567 nan 8.380 nan 0.000 0.434 319 E N -0.252 120.095 120.200 0.244 0.000 2.045 319 E HA -0.009 4.341 4.350 0.000 0.000 0.190 319 E C 1.738 178.518 176.600 0.300 0.000 0.968 319 E CA 0.155 56.717 56.400 0.270 0.000 0.813 319 E CB -0.248 29.645 29.700 0.322 0.000 0.780 319 E HN 0.374 nan 8.360 nan 0.000 0.455 320 W N 1.601 122.939 121.300 0.063 0.000 2.407 320 W HA -0.078 4.582 4.660 -0.000 0.000 0.305 320 W C 2.081 178.644 176.519 0.073 0.000 1.196 320 W CA 1.542 58.883 57.345 -0.007 0.000 1.311 320 W CB -0.153 29.291 29.460 -0.026 0.000 1.135 320 W HN 0.123 nan 8.180 nan 0.000 0.514 321 G N -0.305 108.624 108.800 0.215 0.000 2.459 321 G HA2 -0.405 3.555 3.960 0.000 0.000 0.217 321 G HA3 -0.405 3.555 3.960 0.000 0.000 0.217 321 G C 1.259 176.169 174.900 0.017 0.000 1.183 321 G CA 1.281 46.436 45.100 0.091 0.000 0.776 321 G HN 0.389 nan 8.290 nan 0.000 0.552 322 Y N 1.883 122.194 120.300 0.019 0.000 2.165 322 Y HA -0.142 4.408 4.550 0.001 0.000 0.286 322 Y C 3.179 179.032 175.900 -0.079 0.000 1.155 322 Y CA 1.816 59.914 58.100 -0.003 0.000 1.164 322 Y CB -0.250 38.246 38.460 0.060 0.000 0.978 322 Y HN 0.228 nan 8.280 nan 0.000 0.513 323 S N 0.405 116.076 115.700 -0.048 0.000 2.383 323 S HA -0.211 4.259 4.470 0.000 0.000 0.229 323 S C 1.779 176.159 174.600 -0.366 0.000 1.030 323 S CA 1.368 59.453 58.200 -0.192 0.000 1.002 323 S CB -0.385 62.700 63.200 -0.193 0.000 0.829 323 S HN 0.576 nan 8.310 nan 0.000 0.467 324 N N 0.743 119.163 118.700 -0.467 0.000 2.188 324 N HA 0.001 4.741 4.740 0.000 0.000 0.184 324 N C 1.711 177.035 175.510 -0.311 0.000 1.018 324 N CA 0.677 53.469 53.050 -0.430 0.000 0.858 324 N CB -0.108 38.106 38.487 -0.455 0.000 0.989 324 N HN 0.208 nan 8.380 nan 0.000 0.426 325 R N 0.945 121.256 120.500 -0.316 0.000 2.148 325 R HA 0.019 4.359 4.340 0.000 0.000 0.227 325 R C 2.179 178.269 176.300 -0.349 0.000 1.103 325 R CA 0.292 56.209 56.100 -0.304 0.000 0.983 325 R CB -0.987 29.130 30.300 -0.305 0.000 0.874 325 R HN 0.111 nan 8.270 nan 0.000 0.451 326 V N 1.454 121.111 119.914 -0.428 0.000 2.295 326 V HA -0.219 3.901 4.120 0.000 0.000 0.246 326 V C 2.356 178.302 176.094 -0.246 0.000 1.049 326 V CA 1.417 63.516 62.300 -0.335 0.000 1.024 326 V CB -0.342 31.316 31.823 -0.274 0.000 0.648 326 V HN 0.119 nan 8.190 nan 0.000 0.447 327 I N 0.057 120.483 120.570 -0.239 0.000 2.315 327 I HA -0.173 3.997 4.170 0.000 0.000 0.248 327 I C 2.275 178.266 176.117 -0.210 0.000 1.117 327 I CA 1.536 62.707 61.300 -0.214 0.000 1.404 327 I CB -1.293 36.590 38.000 -0.196 0.000 1.071 327 I HN 0.347 nan 8.210 nan 0.000 0.419 328 D N 0.642 120.923 120.400 -0.198 0.000 2.144 328 D HA -0.166 4.474 4.640 0.000 0.000 0.199 328 D C 2.174 178.378 176.300 -0.159 0.000 0.984 328 D CA 0.867 54.770 54.000 -0.162 0.000 0.834 328 D CB -0.196 40.517 40.800 -0.145 0.000 0.955 328 D HN 0.168 nan 8.370 nan 0.000 0.465 329 L N 0.816 121.927 121.223 -0.188 0.000 2.046 329 L HA -0.067 4.273 4.340 0.000 0.000 0.208 329 L C 2.116 178.847 176.870 -0.232 0.000 1.077 329 L CA 1.240 55.966 54.840 -0.191 0.000 0.747 329 L CB -0.472 41.482 42.059 -0.175 0.000 0.896 329 L HN -0.009 nan 8.230 nan 0.000 0.432 330 I N -0.898 119.502 120.570 -0.283 0.000 2.286 330 I HA -0.303 3.867 4.170 0.000 0.000 0.248 330 I C 2.595 178.436 176.117 -0.460 0.000 1.115 330 I CA 1.087 62.108 61.300 -0.465 0.000 1.392 330 I CB -0.245 37.443 38.000 -0.520 0.000 1.065 330 I HN 0.251 nan 8.210 nan 0.000 0.418 331 R N -0.567 119.757 120.500 -0.294 0.000 2.081 331 R HA -0.211 4.129 4.340 0.000 0.000 0.235 331 R C 2.448 178.654 176.300 -0.157 0.000 1.131 331 R CA 1.347 57.319 56.100 -0.213 0.000 0.960 331 R CB -0.538 29.675 30.300 -0.144 0.000 0.856 331 R HN 0.487 nan 8.270 nan 0.000 0.436 332 H N 0.644 119.587 119.070 -0.213 0.000 2.357 332 H HA -0.032 4.524 4.556 0.000 0.000 0.301 332 H C 1.949 177.180 175.328 -0.162 0.000 1.082 332 H CA 1.649 57.595 56.048 -0.171 0.000 1.342 332 H CB 0.118 29.768 29.762 -0.186 0.000 1.389 332 H HN 0.139 nan 8.280 nan 0.000 0.511 333 M N 0.160 119.599 119.600 -0.269 0.000 2.159 333 M HA -0.097 4.383 4.480 0.000 0.000 0.263 333 M C 2.759 179.051 176.300 -0.012 0.000 1.063 333 M CA 1.479 56.615 55.300 -0.273 0.000 1.110 333 M CB -0.125 32.243 32.600 -0.386 0.000 1.374 333 M HN 0.309 nan 8.290 nan 0.000 0.411 334 A N -0.098 122.673 122.820 -0.081 0.000 2.015 334 A HA -0.142 4.178 4.320 0.000 0.000 0.219 334 A C 2.171 179.731 177.584 -0.039 0.000 1.163 334 A CA 1.413 53.448 52.037 -0.003 0.000 0.646 334 A CB -0.506 18.409 19.000 -0.142 0.000 0.806 334 A HN 0.429 nan 8.150 nan 0.000 0.448 335 K N -0.363 119.966 120.400 -0.117 0.000 2.379 335 K HA 0.027 4.347 4.320 0.000 0.000 0.194 335 K C -0.315 176.210 176.600 -0.125 0.000 1.031 335 K CA 0.306 56.523 56.287 -0.117 0.000 1.037 335 K CB 0.017 32.431 32.500 -0.143 0.000 0.824 335 K HN 0.344 nan 8.250 nan 0.000 0.516 336 T N 3.140 117.614 114.554 -0.134 0.000 2.888 336 T HA 0.048 4.399 4.350 0.000 0.000 0.301 336 T C -0.618 174.065 174.700 -0.028 0.000 1.001 336 T CA 0.082 62.131 62.100 -0.085 0.000 1.147 336 T CB 0.835 69.727 68.868 0.040 0.000 0.931 336 T HN 0.294 nan 8.240 nan 0.000 0.541 337 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 337 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 337 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 337 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481