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 1g0u_1_O DATA FIRST_RESID 8 DATA SEQUENCE YSFSLTTFSP SGKLGQIDYA LTAVKQGVTS LGIKATNGVV IATEKKSSSP DATA SEQUENCE LAMSETLSKV SLLTPDIGAV YSGMGPDYRV LVDKSRKVAH TSYKIYGEYP DATA SEQUENCE PTKLLVSEVA KIMQEATQSG GVRPFGVSLL IAGHDEFNGS LYQVDPSGSY DATA SEQUENCE FPWKATAIGK GSVAAKTFLE KRWNDELELE DAIHIALLTL KESXVEGEFN DATA SEQUENCE GTIELAIIGK GPRFRKLTSQ EINDRLEAL 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.560 175.900 -0.567 0.000 1.272 8 Y CA 0.000 57.782 58.100 -0.531 0.000 1.940 8 Y CB 0.000 38.203 38.460 -0.428 0.000 1.050 9 S N -0.627 114.897 115.700 -0.293 0.000 2.701 9 S HA 0.178 4.648 4.470 -0.000 0.000 0.220 9 S C 0.018 174.576 174.600 -0.070 0.000 0.954 9 S CA -0.145 57.972 58.200 -0.138 0.000 0.936 9 S CB -0.877 62.306 63.200 -0.029 0.000 0.777 9 S HN 0.348 nan 8.310 nan 0.000 0.518 10 F N -0.103 119.889 119.950 0.069 0.000 2.523 10 F HA 0.786 5.313 4.527 -0.000 0.000 0.329 10 F C 0.053 175.883 175.800 0.051 0.000 1.061 10 F CA -1.857 56.175 58.000 0.053 0.000 0.967 10 F CB 0.237 39.267 39.000 0.050 0.000 1.218 10 F HN -0.239 nan 8.300 nan 0.000 0.480 11 S N 1.984 117.856 115.700 0.286 0.000 2.525 11 S HA 0.152 4.622 4.470 -0.000 0.000 0.285 11 S C 1.196 175.940 174.600 0.240 0.000 1.283 11 S CA -0.495 57.803 58.200 0.164 0.000 1.072 11 S CB 0.333 63.586 63.200 0.090 0.000 0.867 11 S HN 0.670 nan 8.310 nan 0.000 0.492 12 L N 2.283 123.579 121.223 0.121 0.000 2.270 12 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 12 L C 0.937 177.837 176.870 0.050 0.000 1.104 12 L CA 0.752 55.667 54.840 0.124 0.000 0.804 12 L CB -0.235 41.839 42.059 0.025 0.000 0.937 12 L HN 0.507 nan 8.230 nan 0.000 0.450 13 T N 1.169 115.716 114.554 -0.011 0.000 2.762 13 T HA 0.310 4.660 4.350 -0.000 0.000 0.303 13 T C 0.287 174.902 174.700 -0.141 0.000 0.977 13 T CA -0.271 61.774 62.100 -0.090 0.000 0.961 13 T CB 0.823 69.621 68.868 -0.117 0.000 0.944 13 T HN 0.231 nan 8.240 nan 0.000 0.481 14 T N 0.284 114.757 114.554 -0.135 0.000 2.927 14 T HA 0.723 5.073 4.350 -0.000 0.000 0.286 14 T C -0.435 174.145 174.700 -0.200 0.000 1.040 14 T CA -0.889 61.126 62.100 -0.141 0.000 1.010 14 T CB 0.806 69.668 68.868 -0.009 0.000 1.177 14 T HN 0.205 nan 8.240 nan 0.000 0.546 15 F N 2.316 122.268 119.950 0.005 0.000 2.420 15 F HA 0.463 4.990 4.527 -0.000 0.000 0.352 15 F C 1.357 177.154 175.800 -0.004 0.000 1.108 15 F CA -0.554 57.445 58.000 -0.002 0.000 1.162 15 F CB 0.979 39.981 39.000 0.004 0.000 1.118 15 F HN 0.754 nan 8.300 nan 0.000 0.510 16 S N 3.383 119.191 115.700 0.181 0.000 2.616 16 S HA 0.378 4.848 4.470 -0.000 0.000 0.277 16 S C -1.998 172.663 174.600 0.102 0.000 1.234 16 S CA -1.324 56.939 58.200 0.105 0.000 1.028 16 S CB 1.508 64.745 63.200 0.062 0.000 0.988 16 S HN 0.368 nan 8.310 nan 0.000 0.522 17 P HA -0.150 nan 4.420 nan 0.000 0.218 17 P C 1.360 178.682 177.300 0.037 0.000 1.146 17 P CA 1.531 64.657 63.100 0.044 0.000 0.820 17 P CB -0.147 31.573 31.700 0.034 0.000 0.778 18 S N -2.553 113.175 115.700 0.046 0.000 2.496 18 S HA 0.222 4.692 4.470 -0.000 0.000 0.224 18 S C 1.504 176.130 174.600 0.044 0.000 0.996 18 S CA 0.481 58.704 58.200 0.039 0.000 0.927 18 S CB -0.838 62.387 63.200 0.042 0.000 0.774 18 S HN 0.284 nan 8.310 nan 0.000 0.524 19 G N 0.886 109.728 108.800 0.071 0.000 2.215 19 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.198 19 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.198 19 G C -0.357 174.642 174.900 0.165 0.000 1.047 19 G CA -0.415 44.741 45.100 0.095 0.000 0.747 19 G HN 0.329 nan 8.290 nan 0.000 0.495 20 K N -0.283 120.212 120.400 0.158 0.000 2.267 20 K HA 0.669 4.989 4.320 -0.000 0.000 0.246 20 K C 0.095 176.730 176.600 0.059 0.000 0.954 20 K CA -0.911 55.439 56.287 0.105 0.000 0.824 20 K CB 1.740 34.265 32.500 0.041 0.000 1.167 20 K HN 0.173 nan 8.250 nan 0.000 0.431 21 L N 2.635 123.837 121.223 -0.034 0.000 2.287 21 L HA 0.219 4.559 4.340 -0.000 0.000 0.280 21 L C 1.634 178.363 176.870 -0.235 0.000 1.055 21 L CA -0.323 54.411 54.840 -0.177 0.000 0.863 21 L CB 1.005 42.934 42.059 -0.216 0.000 1.245 21 L HN 0.899 nan 8.230 nan 0.000 0.432 22 G N 1.765 110.390 108.800 -0.292 0.000 2.764 22 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 22 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 22 G C 1.205 175.577 174.900 -0.881 0.000 1.259 22 G CA 0.564 45.303 45.100 -0.603 0.000 0.793 22 G HN 0.612 nan 8.290 nan 0.000 0.633 23 Q N 0.180 119.690 119.800 -0.483 0.000 2.217 23 Q HA -0.101 4.239 4.340 -0.000 0.000 0.209 23 Q C 2.744 178.654 176.000 -0.150 0.000 0.988 23 Q CA 1.118 56.772 55.803 -0.249 0.000 0.878 23 Q CB -0.308 28.377 28.738 -0.089 0.000 0.909 23 Q HN 0.694 nan 8.270 nan 0.000 0.424 24 I N 0.712 121.188 120.570 -0.157 0.000 2.286 24 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 24 I C 1.670 177.777 176.117 -0.016 0.000 1.104 24 I CA 1.003 62.273 61.300 -0.049 0.000 1.397 24 I CB -0.310 37.670 38.000 -0.033 0.000 1.072 24 I HN 0.063 nan 8.210 nan 0.000 0.417 25 D N 0.411 120.760 120.400 -0.085 0.000 2.117 25 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 25 D C 2.160 178.560 176.300 0.166 0.000 0.987 25 D CA 1.459 55.470 54.000 0.018 0.000 0.829 25 D CB -0.272 40.522 40.800 -0.010 0.000 0.961 25 D HN 0.295 nan 8.370 nan 0.000 0.460 26 Y N 1.424 121.743 120.300 0.032 0.000 2.145 26 Y HA -0.057 4.493 4.550 -0.000 0.000 0.286 26 Y C 2.614 178.534 175.900 0.033 0.000 1.145 26 Y CA 0.161 58.278 58.100 0.027 0.000 1.148 26 Y CB -1.329 37.142 38.460 0.018 0.000 0.981 26 Y HN -0.087 nan 8.280 nan 0.000 0.507 27 A N 0.160 123.097 122.820 0.195 0.000 1.940 27 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 27 A C 2.429 180.090 177.584 0.128 0.000 1.176 27 A CA 1.520 53.639 52.037 0.138 0.000 0.631 27 A CB -1.200 17.868 19.000 0.114 0.000 0.814 27 A HN 0.465 nan 8.150 nan 0.000 0.446 28 L N -0.727 120.572 121.223 0.125 0.000 2.131 28 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 28 L C 2.774 179.705 176.870 0.102 0.000 1.092 28 L CA 1.749 56.657 54.840 0.114 0.000 0.759 28 L CB -0.537 41.587 42.059 0.109 0.000 0.903 28 L HN 0.392 nan 8.230 nan 0.000 0.435 29 T N -0.523 114.101 114.554 0.117 0.000 2.737 29 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 29 T C 1.982 176.721 174.700 0.065 0.000 1.038 29 T CA 1.218 63.370 62.100 0.088 0.000 1.144 29 T CB -0.235 68.686 68.868 0.090 0.000 0.866 29 T HN 0.461 nan 8.240 nan 0.000 0.434 30 A N 1.193 124.058 122.820 0.076 0.000 1.908 30 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 30 A C 2.579 180.197 177.584 0.057 0.000 1.181 30 A CA 1.655 53.728 52.037 0.061 0.000 0.627 30 A CB -1.139 17.905 19.000 0.074 0.000 0.818 30 A HN 0.362 nan 8.150 nan 0.000 0.445 31 V N 0.443 120.400 119.914 0.071 0.000 2.287 31 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 31 V C 2.487 178.598 176.094 0.028 0.000 1.053 31 V CA 2.199 64.535 62.300 0.060 0.000 1.027 31 V CB -0.720 31.151 31.823 0.080 0.000 0.646 31 V HN 0.455 nan 8.190 nan 0.000 0.447 32 K N 0.096 120.517 120.400 0.034 0.000 2.173 32 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 32 K C 2.118 178.719 176.600 0.002 0.000 1.046 32 K CA 1.463 57.761 56.287 0.017 0.000 0.929 32 K CB -0.252 32.265 32.500 0.027 0.000 0.720 32 K HN 0.594 nan 8.250 nan 0.000 0.453 33 Q N -0.485 119.318 119.800 0.005 0.000 2.389 33 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 33 Q C 1.170 177.160 176.000 -0.017 0.000 0.944 33 Q CA 0.282 56.083 55.803 -0.004 0.000 0.908 33 Q CB -0.069 28.671 28.738 0.003 0.000 1.002 33 Q HN 0.167 nan 8.270 nan 0.000 0.493 34 G N 1.122 109.906 108.800 -0.026 0.000 2.667 34 G HA2 0.272 4.231 3.960 -0.000 0.000 0.250 34 G HA3 0.272 4.231 3.960 -0.000 0.000 0.250 34 G C 0.143 174.989 174.900 -0.090 0.000 1.212 34 G CA -0.539 44.523 45.100 -0.062 0.000 0.874 34 G HN 0.015 nan 8.290 nan 0.000 0.561 35 V N 0.161 119.999 119.914 -0.127 0.000 2.999 35 V HA 0.096 4.216 4.120 -0.000 0.000 0.307 35 V C 1.165 177.172 176.094 -0.145 0.000 1.084 35 V CA -0.103 62.124 62.300 -0.121 0.000 1.155 35 V CB 0.842 32.585 31.823 -0.133 0.000 0.975 35 V HN 0.777 nan 8.190 nan 0.000 0.490 36 T N 3.741 118.235 114.554 -0.099 0.000 2.918 36 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 36 T C 0.154 174.787 174.700 -0.113 0.000 1.045 36 T CA -0.187 61.857 62.100 -0.093 0.000 1.114 36 T CB 0.734 69.570 68.868 -0.054 0.000 0.965 36 T HN 1.032 nan 8.240 nan 0.000 0.540 37 S N 1.571 117.202 115.700 -0.115 0.000 2.541 37 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 37 S C -1.212 173.337 174.600 -0.086 0.000 1.133 37 S CA -1.159 56.977 58.200 -0.107 0.000 0.876 37 S CB 1.265 64.376 63.200 -0.148 0.000 1.105 37 S HN 0.707 nan 8.310 nan 0.000 0.470 38 L N -1.345 119.839 121.223 -0.064 0.000 2.359 38 L HA 1.096 5.436 4.340 -0.000 0.000 0.256 38 L C -0.281 176.563 176.870 -0.043 0.000 1.026 38 L CA -0.691 54.107 54.840 -0.070 0.000 0.828 38 L CB 1.376 43.397 42.059 -0.064 0.000 1.406 38 L HN 1.047 nan 8.230 nan 0.000 0.413 39 G N 1.060 109.830 108.800 -0.049 0.000 2.662 39 G HA2 0.765 4.725 3.960 -0.000 0.000 0.302 39 G HA3 0.765 4.725 3.960 -0.000 0.000 0.302 39 G C -1.491 173.408 174.900 -0.002 0.000 1.389 39 G CA -0.560 44.537 45.100 -0.005 0.000 0.998 39 G HN 0.665 nan 8.290 nan 0.000 0.502 40 I N 1.312 121.906 120.570 0.039 0.000 2.478 40 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 40 I C -0.214 175.988 176.117 0.142 0.000 1.042 40 I CA -0.778 60.575 61.300 0.089 0.000 1.067 40 I CB 2.530 40.588 38.000 0.096 0.000 1.233 40 I HN 0.320 nan 8.210 nan 0.000 0.431 41 K N 5.753 126.273 120.400 0.200 0.000 2.253 41 K HA 0.727 5.047 4.320 -0.000 0.000 0.277 41 K C -0.260 176.537 176.600 0.328 0.000 1.053 41 K CA -0.194 56.229 56.287 0.227 0.000 0.892 41 K CB 1.260 33.877 32.500 0.195 0.000 1.102 41 K HN 0.764 nan 8.250 nan 0.000 0.469 42 A N 2.354 125.292 122.820 0.196 0.000 2.450 42 A HA 0.236 4.556 4.320 -0.000 0.000 0.281 42 A C 1.233 178.887 177.584 0.117 0.000 1.372 42 A CA 0.181 52.296 52.037 0.130 0.000 0.886 42 A CB 0.017 19.050 19.000 0.056 0.000 1.462 42 A HN 0.866 nan 8.150 nan 0.000 0.514 43 T N -1.618 112.967 114.554 0.051 0.000 2.894 43 T HA -0.076 4.274 4.350 -0.000 0.000 0.258 43 T C 0.766 175.497 174.700 0.052 0.000 1.043 43 T CA 1.186 63.317 62.100 0.051 0.000 1.141 43 T CB -0.379 68.494 68.868 0.009 0.000 0.873 43 T HN 0.720 nan 8.240 nan 0.000 0.449 44 N N 1.801 120.518 118.700 0.028 0.000 2.389 44 N HA 0.452 5.192 4.740 -0.000 0.000 0.260 44 N C 0.331 175.847 175.510 0.009 0.000 1.191 44 N CA -0.073 52.985 53.050 0.014 0.000 0.885 44 N CB 0.632 39.115 38.487 -0.006 0.000 1.162 44 N HN 0.711 nan 8.380 nan 0.000 0.512 45 G N -1.141 107.682 108.800 0.039 0.000 2.320 45 G HA2 0.441 4.401 3.960 -0.000 0.000 0.296 45 G HA3 0.441 4.401 3.960 -0.000 0.000 0.296 45 G C -2.292 172.651 174.900 0.072 0.000 1.306 45 G CA -0.469 44.654 45.100 0.038 0.000 0.836 45 G HN 0.084 nan 8.290 nan 0.000 0.517 46 V N -0.912 119.039 119.914 0.061 0.000 3.048 46 V HA 0.782 4.902 4.120 -0.000 0.000 0.303 46 V C -0.894 175.224 176.094 0.039 0.000 1.214 46 V CA -0.701 61.646 62.300 0.078 0.000 0.984 46 V CB 1.739 33.625 31.823 0.106 0.000 1.054 46 V HN 1.412 nan 8.190 nan 0.000 0.430 47 V N 5.606 125.543 119.914 0.038 0.000 2.789 47 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 47 V C -1.234 174.867 176.094 0.012 0.000 1.073 47 V CA -0.536 61.766 62.300 0.004 0.000 0.921 47 V CB 1.964 33.786 31.823 -0.000 0.000 1.009 47 V HN 0.842 nan 8.190 nan 0.000 0.426 48 I N 4.072 124.639 120.570 -0.005 0.000 2.569 48 I HA 1.010 5.180 4.170 -0.000 0.000 0.290 48 I C -0.472 175.639 176.117 -0.010 0.000 1.088 48 I CA -0.672 60.633 61.300 0.008 0.000 1.047 48 I CB 1.786 39.812 38.000 0.043 0.000 1.237 48 I HN 0.809 nan 8.210 nan 0.000 0.421 49 A N 3.492 126.304 122.820 -0.014 0.000 2.566 49 A HA 0.966 5.286 4.320 -0.000 0.000 0.292 49 A C -0.626 176.940 177.584 -0.029 0.000 1.112 49 A CA -0.555 51.469 52.037 -0.021 0.000 0.707 49 A CB 2.245 21.232 19.000 -0.021 0.000 1.302 49 A HN 0.863 nan 8.150 nan 0.000 0.409 50 T N -0.885 113.649 114.554 -0.034 0.000 2.665 50 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 50 T C -1.871 172.805 174.700 -0.040 0.000 1.334 50 T CA -0.362 61.706 62.100 -0.053 0.000 1.011 50 T CB 1.523 70.338 68.868 -0.088 0.000 1.573 50 T HN 0.810 nan 8.240 nan 0.000 0.492 51 E N 1.387 121.561 120.200 -0.043 0.000 2.171 51 E HA 0.359 4.709 4.350 -0.000 0.000 0.271 51 E C -0.931 175.652 176.600 -0.029 0.000 0.916 51 E CA -0.639 55.746 56.400 -0.025 0.000 0.774 51 E CB 1.124 30.830 29.700 0.009 0.000 1.128 51 E HN 0.442 nan 8.360 nan 0.000 0.403 52 K N 3.911 124.297 120.400 -0.023 0.000 2.127 52 K HA 0.056 4.376 4.320 -0.000 0.000 0.261 52 K C -0.265 176.335 176.600 -0.000 0.000 1.129 52 K CA -0.246 56.037 56.287 -0.006 0.000 0.993 52 K CB 0.232 32.729 32.500 -0.005 0.000 1.410 52 K HN 0.120 nan 8.250 nan 0.000 0.380 53 K N 2.012 122.412 120.400 -0.000 0.000 2.095 53 K HA -0.003 4.317 4.320 -0.000 0.000 0.258 53 K C -0.240 176.368 176.600 0.013 0.000 1.120 53 K CA 0.146 56.436 56.287 0.004 0.000 1.026 53 K CB -0.110 32.388 32.500 -0.004 0.000 1.256 53 K HN 0.139 nan 8.250 nan 0.000 0.360 54 S N 2.525 118.233 115.700 0.013 0.000 2.481 54 S HA 0.031 4.501 4.470 -0.000 0.000 0.282 54 S C 0.480 175.089 174.600 0.015 0.000 1.243 54 S CA -0.359 57.850 58.200 0.015 0.000 1.078 54 S CB 0.297 63.504 63.200 0.012 0.000 0.916 54 S HN 0.654 nan 8.310 nan 0.000 0.495 55 S N 3.265 118.975 115.700 0.017 0.000 2.660 55 S HA 0.191 4.661 4.470 -0.000 0.000 0.223 55 S C 0.322 174.930 174.600 0.013 0.000 0.963 55 S CA 0.039 58.248 58.200 0.015 0.000 0.932 55 S CB -0.189 63.022 63.200 0.019 0.000 0.775 55 S HN 0.734 nan 8.310 nan 0.000 0.531 56 S N 0.643 116.350 115.700 0.012 0.000 2.714 56 S HA 0.204 4.674 4.470 -0.000 0.000 0.297 56 S C -2.834 171.772 174.600 0.010 0.000 0.993 56 S CA -0.821 57.386 58.200 0.011 0.000 0.844 56 S CB 0.923 64.129 63.200 0.010 0.000 1.043 56 S HN -0.050 nan 8.310 nan 0.000 0.457 57 P HA 0.147 nan 4.420 nan 0.000 0.237 57 P C 1.378 178.683 177.300 0.008 0.000 1.178 57 P CA 0.212 63.317 63.100 0.008 0.000 0.766 57 P CB 0.065 31.770 31.700 0.008 0.000 0.876 58 L N -0.761 120.467 121.223 0.009 0.000 2.179 58 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 58 L C 1.532 178.407 176.870 0.009 0.000 1.096 58 L CA 0.204 55.049 54.840 0.008 0.000 0.779 58 L CB -0.667 41.397 42.059 0.008 0.000 0.922 58 L HN -0.054 nan 8.230 nan 0.000 0.443 59 A N 0.548 123.375 122.820 0.011 0.000 2.406 59 A HA 0.353 4.673 4.320 -0.000 0.000 0.243 59 A C 0.093 177.685 177.584 0.013 0.000 1.082 59 A CA -0.114 51.931 52.037 0.013 0.000 0.786 59 A CB 0.215 19.225 19.000 0.016 0.000 1.029 59 A HN 0.194 nan 8.150 nan 0.000 0.495 60 M N 2.291 121.899 119.600 0.014 0.000 2.129 60 M HA 0.182 4.662 4.480 -0.000 0.000 0.348 60 M C 1.318 177.628 176.300 0.017 0.000 1.116 60 M CA -0.191 55.117 55.300 0.013 0.000 1.022 60 M CB 1.568 34.176 32.600 0.013 0.000 1.599 60 M HN 0.938 nan 8.290 nan 0.000 0.449 61 S N 2.285 117.993 115.700 0.014 0.000 2.365 61 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 61 S C 1.300 175.913 174.600 0.022 0.000 1.039 61 S CA 1.877 60.087 58.200 0.016 0.000 1.033 61 S CB -0.426 62.778 63.200 0.007 0.000 0.887 61 S HN 0.776 nan 8.310 nan 0.000 0.447 62 E N 1.820 122.031 120.200 0.019 0.000 2.097 62 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 62 E C 2.144 178.763 176.600 0.032 0.000 1.000 62 E CA 1.534 57.948 56.400 0.024 0.000 0.804 62 E CB -1.052 28.660 29.700 0.019 0.000 0.740 62 E HN 0.880 nan 8.360 nan 0.000 0.454 63 T N -1.002 113.569 114.554 0.029 0.000 3.541 63 T HA 0.016 4.366 4.350 -0.000 0.000 0.255 63 T C 0.379 175.103 174.700 0.041 0.000 1.158 63 T CA 0.255 62.373 62.100 0.030 0.000 1.000 63 T CB -0.447 68.435 68.868 0.023 0.000 1.008 63 T HN 0.018 nan 8.240 nan 0.000 0.568 64 L N 1.075 122.330 121.223 0.053 0.000 2.514 64 L HA 0.335 4.675 4.340 -0.000 0.000 0.257 64 L C -0.512 176.417 176.870 0.099 0.000 1.101 64 L CA -0.452 54.433 54.840 0.075 0.000 0.911 64 L CB 1.545 43.649 42.059 0.075 0.000 1.162 64 L HN 0.087 nan 8.230 nan 0.000 0.477 65 S N 2.291 118.057 115.700 0.109 0.000 2.498 65 S HA 0.159 4.629 4.470 -0.000 0.000 0.314 65 S C 1.106 175.844 174.600 0.229 0.000 1.141 65 S CA -0.238 58.047 58.200 0.142 0.000 1.087 65 S CB 0.579 63.851 63.200 0.119 0.000 1.178 65 S HN 0.506 nan 8.310 nan 0.000 0.533 66 K N 1.681 122.220 120.400 0.231 0.000 2.296 66 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 66 K C 0.105 176.905 176.600 0.334 0.000 1.048 66 K CA 0.595 57.076 56.287 0.323 0.000 0.966 66 K CB 0.291 32.930 32.500 0.231 0.000 0.754 66 K HN 0.335 nan 8.250 nan 0.000 0.466 67 V N 1.402 121.481 119.914 0.274 0.000 2.398 67 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 67 V C -0.486 175.813 176.094 0.342 0.000 1.026 67 V CA -0.539 61.941 62.300 0.300 0.000 0.868 67 V CB 1.701 33.644 31.823 0.200 0.000 0.982 67 V HN 0.006 nan 8.190 nan 0.000 0.443 68 S N 4.499 120.409 115.700 0.351 0.000 2.548 68 S HA 0.615 5.085 4.470 -0.000 0.000 0.286 68 S C -0.686 173.871 174.600 -0.071 0.000 1.098 68 S CA -0.576 57.720 58.200 0.160 0.000 0.930 68 S CB 2.004 65.219 63.200 0.025 0.000 1.070 68 S HN 0.702 nan 8.310 nan 0.000 0.480 69 L N 3.810 124.731 121.223 -0.502 0.000 2.313 69 L HA 0.382 4.722 4.340 -0.000 0.000 0.282 69 L C 0.156 176.733 176.870 -0.490 0.000 1.092 69 L CA -0.304 53.890 54.840 -1.077 0.000 0.831 69 L CB 0.090 41.465 42.059 -1.139 0.000 1.159 69 L HN 0.764 nan 8.230 nan 0.000 0.442 70 L N 3.649 124.647 121.223 -0.375 0.000 2.253 70 L HA 0.181 4.521 4.340 -0.000 0.000 0.205 70 L C 0.806 177.544 176.870 -0.220 0.000 1.078 70 L CA 0.676 55.381 54.840 -0.224 0.000 0.805 70 L CB -0.086 41.883 42.059 -0.149 0.000 0.963 70 L HN 0.772 nan 8.230 nan 0.000 0.459 71 T N -5.382 108.989 114.554 -0.306 0.000 2.843 71 T HA 0.312 4.662 4.350 -0.000 0.000 0.302 71 T C -2.462 171.967 174.700 -0.452 0.000 1.232 71 T CA -1.457 60.376 62.100 -0.444 0.000 1.009 71 T CB 1.756 70.345 68.868 -0.464 0.000 1.254 71 T HN -0.265 nan 8.240 nan 0.000 0.504 72 P HA 0.094 nan 4.420 nan 0.000 0.234 72 P C -0.149 177.087 177.300 -0.107 0.000 1.162 72 P CA 0.913 63.846 63.100 -0.278 0.000 0.759 72 P CB -0.000 31.558 31.700 -0.236 0.000 0.813 73 D N -0.717 119.614 120.400 -0.115 0.000 2.620 73 D HA 0.312 4.952 4.640 -0.000 0.000 0.260 73 D C 0.356 176.701 176.300 0.075 0.000 1.367 73 D CA 0.010 54.036 54.000 0.044 0.000 0.805 73 D CB 0.952 41.801 40.800 0.082 0.000 1.096 73 D HN 0.252 nan 8.370 nan 0.000 0.488 74 I N 0.526 121.108 120.570 0.020 0.000 2.610 74 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 74 I C -0.068 176.088 176.117 0.065 0.000 1.163 74 I CA -0.858 60.476 61.300 0.056 0.000 1.044 74 I CB 2.508 40.485 38.000 -0.037 0.000 1.251 74 I HN -0.147 nan 8.210 nan 0.000 0.424 75 G N 3.756 112.719 108.800 0.272 0.000 2.537 75 G HA2 0.898 4.858 3.960 -0.000 0.000 0.308 75 G HA3 0.898 4.858 3.960 -0.000 0.000 0.308 75 G C -1.589 173.465 174.900 0.255 0.000 1.237 75 G CA -0.658 44.672 45.100 0.385 0.000 0.968 75 G HN 0.762 nan 8.290 nan 0.000 0.481 76 A N -0.570 122.409 122.820 0.266 0.000 2.486 76 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 76 A C -1.324 176.467 177.584 0.345 0.000 1.048 76 A CA -0.689 51.504 52.037 0.260 0.000 0.696 76 A CB 2.102 21.234 19.000 0.219 0.000 1.278 76 A HN 1.732 nan 8.150 nan 0.000 0.405 77 V N 2.214 122.290 119.914 0.270 0.000 3.040 77 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 77 V C -1.398 174.774 176.094 0.130 0.000 1.115 77 V CA -0.520 61.895 62.300 0.193 0.000 0.998 77 V CB 2.243 34.123 31.823 0.096 0.000 1.042 77 V HN 1.476 nan 8.190 nan 0.000 0.433 78 Y N 1.507 121.609 120.300 -0.330 0.000 2.876 78 Y HA 0.915 5.465 4.550 -0.000 0.000 0.317 78 Y C -0.685 175.096 175.900 -0.198 0.000 1.369 78 Y CA -1.793 56.129 58.100 -0.297 0.000 1.101 78 Y CB 1.480 39.593 38.460 -0.578 0.000 1.346 78 Y HN 0.469 nan 8.280 nan 0.000 0.505 79 S N -0.073 115.421 115.700 -0.343 0.000 2.605 79 S HA 0.663 5.133 4.470 -0.000 0.000 0.279 79 S C -0.344 174.219 174.600 -0.062 0.000 1.166 79 S CA -0.175 57.821 58.200 -0.339 0.000 0.975 79 S CB 0.907 64.000 63.200 -0.179 0.000 1.111 79 S HN 1.730 nan 8.310 nan 0.000 0.465 80 G N 2.743 111.520 108.800 -0.039 0.000 2.240 80 G HA2 0.057 4.017 3.960 -0.000 0.000 0.199 80 G HA3 0.057 4.017 3.960 -0.000 0.000 0.199 80 G C -1.395 173.617 174.900 0.188 0.000 1.342 80 G CA -0.928 44.233 45.100 0.102 0.000 1.145 80 G HN 0.588 nan 8.290 nan 0.000 0.477 81 M N 2.653 122.383 119.600 0.217 0.000 2.264 81 M HA 0.391 4.871 4.480 -0.000 0.000 0.340 81 M C 1.721 178.173 176.300 0.253 0.000 1.420 81 M CA 0.634 56.056 55.300 0.203 0.000 1.254 81 M CB 0.982 33.659 32.600 0.129 0.000 1.575 81 M HN 0.887 nan 8.290 nan 0.000 0.452 82 G N 4.152 113.142 108.800 0.318 0.000 2.624 82 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.221 82 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.221 82 G C -1.046 173.888 174.900 0.057 0.000 1.169 82 G CA 0.978 46.160 45.100 0.136 0.000 0.771 82 G HN 0.502 nan 8.290 nan 0.000 0.598 83 P HA -0.082 nan 4.420 nan 0.000 0.215 83 P C 1.196 178.538 177.300 0.069 0.000 1.163 83 P CA 1.693 64.825 63.100 0.053 0.000 0.894 83 P CB -0.114 31.611 31.700 0.042 0.000 0.791 84 D N -2.528 117.938 120.400 0.110 0.000 2.190 84 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 84 D C 1.756 178.212 176.300 0.259 0.000 0.992 84 D CA 1.022 55.145 54.000 0.205 0.000 0.854 84 D CB -0.802 40.138 40.800 0.233 0.000 0.936 84 D HN 0.270 nan 8.370 nan 0.000 0.462 85 Y N 1.048 121.317 120.300 -0.052 0.000 2.153 85 Y HA -0.037 4.513 4.550 -0.000 0.000 0.289 85 Y C 2.347 178.140 175.900 -0.179 0.000 1.127 85 Y CA 1.381 59.357 58.100 -0.207 0.000 1.131 85 Y CB -0.233 37.809 38.460 -0.697 0.000 0.995 85 Y HN -0.247 nan 8.280 nan 0.000 0.505 86 R N 0.255 120.651 120.500 -0.174 0.000 2.112 86 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 86 R C 2.344 178.517 176.300 -0.213 0.000 1.137 86 R CA 2.698 58.639 56.100 -0.265 0.000 0.944 86 R CB -0.826 29.419 30.300 -0.091 0.000 0.857 86 R HN 0.496 nan 8.270 nan 0.000 0.435 87 V N -1.106 118.760 119.914 -0.080 0.000 2.515 87 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 87 V C 2.078 178.132 176.094 -0.067 0.000 1.058 87 V CA 1.594 63.871 62.300 -0.038 0.000 1.064 87 V CB -0.555 31.297 31.823 0.048 0.000 0.675 87 V HN 0.289 nan 8.190 nan 0.000 0.461 88 L N -0.203 120.967 121.223 -0.089 0.000 2.141 88 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 88 L C 2.625 179.346 176.870 -0.248 0.000 1.094 88 L CA 1.349 56.078 54.840 -0.185 0.000 0.763 88 L CB -0.316 41.605 42.059 -0.229 0.000 0.908 88 L HN 0.293 nan 8.230 nan 0.000 0.437 89 V N -0.693 119.003 119.914 -0.362 0.000 2.453 89 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 89 V C 2.050 178.006 176.094 -0.231 0.000 1.048 89 V CA 1.544 63.626 62.300 -0.364 0.000 1.049 89 V CB -0.463 31.033 31.823 -0.545 0.000 0.672 89 V HN 0.411 nan 8.190 nan 0.000 0.457 90 D N 0.625 120.907 120.400 -0.197 0.000 2.088 90 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 90 D C 2.212 178.444 176.300 -0.113 0.000 0.992 90 D CA 1.448 55.365 54.000 -0.137 0.000 0.831 90 D CB -0.287 40.450 40.800 -0.106 0.000 0.973 90 D HN 0.381 nan 8.370 nan 0.000 0.447 91 K N 0.566 120.906 120.400 -0.100 0.000 2.160 91 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 91 K C 2.337 178.884 176.600 -0.089 0.000 1.047 91 K CA 0.979 57.218 56.287 -0.081 0.000 0.930 91 K CB -0.069 32.387 32.500 -0.073 0.000 0.720 91 K HN -0.040 nan 8.250 nan 0.000 0.450 92 S N 0.682 116.310 115.700 -0.120 0.000 2.368 92 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 92 S C 1.845 176.403 174.600 -0.069 0.000 1.029 92 S CA 1.082 59.215 58.200 -0.112 0.000 0.988 92 S CB -0.077 63.037 63.200 -0.143 0.000 0.838 92 S HN 0.283 nan 8.310 nan 0.000 0.462 93 R N 1.197 121.651 120.500 -0.076 0.000 2.081 93 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 93 R C 2.388 178.702 176.300 0.024 0.000 1.131 93 R CA 1.310 57.393 56.100 -0.028 0.000 0.960 93 R CB -0.198 30.053 30.300 -0.082 0.000 0.856 93 R HN 0.305 nan 8.270 nan 0.000 0.436 94 K N 0.621 120.999 120.400 -0.037 0.000 1.978 94 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 94 K C 1.961 178.594 176.600 0.055 0.000 1.049 94 K CA 1.608 57.877 56.287 -0.030 0.000 0.939 94 K CB -0.446 32.025 32.500 -0.048 0.000 0.721 94 K HN 0.011 nan 8.250 nan 0.000 0.441 95 V N 1.254 121.186 119.914 0.030 0.000 2.546 95 V HA -0.275 3.845 4.120 -0.000 0.000 0.254 95 V C 2.157 178.311 176.094 0.101 0.000 1.076 95 V CA 2.064 64.393 62.300 0.047 0.000 1.087 95 V CB -0.615 31.208 31.823 -0.000 0.000 0.674 95 V HN 0.550 nan 8.190 nan 0.000 0.470 96 A N -1.175 121.719 122.820 0.124 0.000 1.940 96 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 96 A C 1.916 179.631 177.584 0.217 0.000 1.176 96 A CA 2.397 54.526 52.037 0.153 0.000 0.631 96 A CB -0.709 18.400 19.000 0.182 0.000 0.814 96 A HN 0.746 nan 8.150 nan 0.000 0.446 97 H N -0.487 118.642 119.070 0.099 0.000 2.306 97 H HA -0.025 4.531 4.556 -0.000 0.000 0.307 97 H C 2.715 178.080 175.328 0.061 0.000 1.061 97 H CA 2.226 58.323 56.048 0.082 0.000 1.359 97 H CB -0.894 28.897 29.762 0.048 0.000 1.407 97 H HN 0.615 nan 8.280 nan 0.000 0.517 98 T N -1.615 113.049 114.554 0.183 0.000 2.635 98 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 98 T C 2.055 176.801 174.700 0.077 0.000 1.040 98 T CA 1.857 64.013 62.100 0.092 0.000 1.156 98 T CB -0.746 68.156 68.868 0.057 0.000 0.863 98 T HN 0.154 nan 8.240 nan 0.000 0.430 99 S N -0.365 115.403 115.700 0.113 0.000 2.650 99 S HA 0.304 4.774 4.470 -0.000 0.000 0.219 99 S C 0.465 175.225 174.600 0.266 0.000 0.960 99 S CA -0.159 58.124 58.200 0.138 0.000 0.925 99 S CB -0.282 62.994 63.200 0.126 0.000 0.775 99 S HN 0.680 nan 8.310 nan 0.000 0.525 100 Y N 0.431 120.770 120.300 0.065 0.000 3.267 100 Y HA 0.313 4.863 4.550 -0.000 0.000 0.156 100 Y C 0.808 176.740 175.900 0.054 0.000 0.922 100 Y CA -0.304 57.873 58.100 0.128 0.000 1.867 100 Y CB 0.113 38.629 38.460 0.092 0.000 1.383 100 Y HN -0.152 nan 8.280 nan 0.000 0.284 101 K N 2.991 123.462 120.400 0.119 0.000 3.187 101 K HA -0.028 4.292 4.320 -0.000 0.000 0.274 101 K C 0.870 177.386 176.600 -0.140 0.000 0.790 101 K CA 0.742 56.949 56.287 -0.133 0.000 1.041 101 K CB -1.049 31.163 32.500 -0.479 0.000 0.976 101 K HN 0.536 nan 8.250 nan 0.000 0.438 102 I N -0.570 119.823 120.570 -0.294 0.000 2.911 102 I HA -0.455 3.715 4.170 -0.000 0.000 0.236 102 I C 0.567 176.232 176.117 -0.753 0.000 0.794 102 I CA 1.840 62.803 61.300 -0.561 0.000 1.292 102 I CB -0.723 36.810 38.000 -0.779 0.000 0.999 102 I HN 0.475 nan 8.210 nan 0.000 0.402 103 Y N -0.628 119.487 120.300 -0.308 0.000 2.527 103 Y HA 0.402 4.952 4.550 -0.000 0.000 0.247 103 Y C 1.599 177.378 175.900 -0.203 0.000 1.138 103 Y CA 0.326 58.252 58.100 -0.290 0.000 1.228 103 Y CB 0.639 38.821 38.460 -0.463 0.000 1.252 103 Y HN 0.173 nan 8.280 nan 0.000 0.531 104 G N 1.427 110.173 108.800 -0.090 0.000 2.179 104 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 104 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 104 G C -0.067 174.764 174.900 -0.115 0.000 1.010 104 G CA 0.758 45.795 45.100 -0.105 0.000 0.736 104 G HN 0.519 nan 8.290 nan 0.000 0.513 105 E N -1.436 118.713 120.200 -0.085 0.000 2.412 105 E HA 0.600 4.950 4.350 -0.000 0.000 0.279 105 E C -0.916 175.709 176.600 0.042 0.000 0.984 105 E CA -1.434 54.930 56.400 -0.060 0.000 0.788 105 E CB 0.972 30.731 29.700 0.097 0.000 1.277 105 E HN 0.118 nan 8.360 nan 0.000 0.455 106 Y N 0.926 121.305 120.300 0.131 0.000 2.326 106 Y HA 0.250 4.800 4.550 -0.000 0.000 0.333 106 Y C -1.701 174.156 175.900 -0.072 0.000 1.240 106 Y CA -1.531 56.600 58.100 0.052 0.000 1.365 106 Y CB 0.189 38.627 38.460 -0.037 0.000 1.289 106 Y HN 0.361 nan 8.280 nan 0.000 0.548 107 P HA 0.114 nan 4.420 nan 0.000 0.274 107 P C -2.683 174.351 177.300 -0.443 0.000 1.246 107 P CA -1.569 60.868 63.100 -1.105 0.000 0.795 107 P CB 0.592 31.582 31.700 -1.184 0.000 1.006 108 P HA 0.078 nan 4.420 nan 0.000 0.282 108 P C 0.824 177.994 177.300 -0.217 0.000 1.249 108 P CA -0.049 62.928 63.100 -0.204 0.000 0.806 108 P CB 0.431 32.038 31.700 -0.155 0.000 0.984 109 T N 2.645 117.110 114.554 -0.148 0.000 2.594 109 T HA -0.269 4.081 4.350 -0.000 0.000 0.266 109 T C 1.627 176.107 174.700 -0.367 0.000 1.070 109 T CA 2.619 64.610 62.100 -0.182 0.000 1.166 109 T CB -0.781 68.058 68.868 -0.048 0.000 0.862 109 T HN 0.625 nan 8.240 nan 0.000 0.436 110 K N 1.349 121.523 120.400 -0.376 0.000 2.211 110 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 110 K C 2.315 178.695 176.600 -0.367 0.000 1.047 110 K CA 1.232 57.217 56.287 -0.503 0.000 0.935 110 K CB -0.493 31.903 32.500 -0.174 0.000 0.728 110 K HN 0.303 nan 8.250 nan 0.000 0.452 111 L N 0.411 121.462 121.223 -0.286 0.000 2.068 111 L HA -0.094 4.246 4.340 -0.000 0.000 0.204 111 L C 2.482 179.181 176.870 -0.286 0.000 1.076 111 L CA 0.388 55.076 54.840 -0.254 0.000 0.753 111 L CB -0.309 41.596 42.059 -0.257 0.000 0.910 111 L HN 0.197 nan 8.230 nan 0.000 0.439 112 L N -0.361 120.678 121.223 -0.306 0.000 1.989 112 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 112 L C 2.420 179.108 176.870 -0.303 0.000 1.071 112 L CA 1.709 56.391 54.840 -0.263 0.000 0.749 112 L CB -0.586 41.337 42.059 -0.227 0.000 0.890 112 L HN -0.068 nan 8.230 nan 0.000 0.431 113 V N -0.945 118.733 119.914 -0.393 0.000 2.282 113 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 113 V C 2.812 178.514 176.094 -0.654 0.000 1.057 113 V CA 2.036 64.034 62.300 -0.503 0.000 1.032 113 V CB -0.971 30.435 31.823 -0.695 0.000 0.645 113 V HN 0.671 nan 8.190 nan 0.000 0.447 114 S N -0.979 114.326 115.700 -0.657 0.000 2.370 114 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 114 S C 2.004 176.384 174.600 -0.368 0.000 1.033 114 S CA 1.720 59.548 58.200 -0.619 0.000 1.011 114 S CB -0.273 62.741 63.200 -0.310 0.000 0.852 114 S HN 0.659 nan 8.310 nan 0.000 0.457 115 E N 0.738 120.777 120.200 -0.268 0.000 2.051 115 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 115 E C 2.347 178.831 176.600 -0.193 0.000 0.991 115 E CA 1.360 57.653 56.400 -0.177 0.000 0.799 115 E CB -0.847 28.775 29.700 -0.130 0.000 0.748 115 E HN 0.496 nan 8.360 nan 0.000 0.449 116 V N 2.105 121.879 119.914 -0.234 0.000 2.282 116 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 116 V C 2.562 178.515 176.094 -0.235 0.000 1.057 116 V CA 1.996 64.157 62.300 -0.230 0.000 1.032 116 V CB -1.199 30.487 31.823 -0.228 0.000 0.645 116 V HN 0.244 nan 8.190 nan 0.000 0.447 117 A N -0.039 122.618 122.820 -0.272 0.000 1.873 117 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 117 A C 2.374 179.886 177.584 -0.120 0.000 1.193 117 A CA 2.540 54.456 52.037 -0.202 0.000 0.629 117 A CB -0.677 18.147 19.000 -0.293 0.000 0.826 117 A HN 0.532 nan 8.150 nan 0.000 0.447 118 K N -0.543 119.786 120.400 -0.120 0.000 2.160 118 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 118 K C 1.847 178.415 176.600 -0.053 0.000 1.047 118 K CA 1.713 57.964 56.287 -0.060 0.000 0.930 118 K CB -0.339 32.127 32.500 -0.057 0.000 0.720 118 K HN 0.584 nan 8.250 nan 0.000 0.450 119 I N 0.581 121.090 120.570 -0.102 0.000 2.163 119 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 119 I C 2.437 178.509 176.117 -0.075 0.000 1.081 119 I CA 1.359 62.597 61.300 -0.103 0.000 1.353 119 I CB -0.161 37.716 38.000 -0.205 0.000 1.054 119 I HN 0.232 nan 8.210 nan 0.000 0.407 120 M N -0.350 119.148 119.600 -0.171 0.000 2.149 120 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 120 M C 2.359 178.709 176.300 0.083 0.000 1.064 120 M CA 1.564 56.827 55.300 -0.062 0.000 1.102 120 M CB -0.576 31.953 32.600 -0.118 0.000 1.369 120 M HN 0.293 nan 8.290 nan 0.000 0.408 121 Q N 1.275 121.100 119.800 0.041 0.000 2.084 121 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 121 Q C 1.581 177.620 176.000 0.065 0.000 0.978 121 Q CA 1.734 57.571 55.803 0.058 0.000 0.844 121 Q CB -0.167 28.600 28.738 0.049 0.000 0.898 121 Q HN 0.604 nan 8.270 nan 0.000 0.426 122 E N 0.034 120.273 120.200 0.064 0.000 2.118 122 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 122 E C 1.861 178.511 176.600 0.084 0.000 0.992 122 E CA 1.018 57.457 56.400 0.065 0.000 0.804 122 E CB -0.136 29.599 29.700 0.059 0.000 0.741 122 E HN 0.435 nan 8.360 nan 0.000 0.458 123 A N 0.857 123.767 122.820 0.151 0.000 2.019 123 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 123 A C 2.268 179.893 177.584 0.068 0.000 1.164 123 A CA 1.521 53.645 52.037 0.144 0.000 0.644 123 A CB -0.537 18.659 19.000 0.328 0.000 0.805 123 A HN 0.131 nan 8.150 nan 0.000 0.449 124 T N -1.387 113.209 114.554 0.070 0.000 3.085 124 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 124 T C 1.690 176.383 174.700 -0.011 0.000 1.127 124 T CA 1.470 63.583 62.100 0.020 0.000 1.103 124 T CB 0.052 68.936 68.868 0.027 0.000 0.921 124 T HN 0.696 nan 8.240 nan 0.000 0.510 125 Q N -0.468 119.338 119.800 0.010 0.000 2.279 125 Q HA 0.227 4.567 4.340 -0.000 0.000 0.261 125 Q C 0.116 176.126 176.000 0.018 0.000 0.796 125 Q CA -0.085 55.721 55.803 0.006 0.000 0.971 125 Q CB 0.815 29.565 28.738 0.019 0.000 1.179 125 Q HN 0.235 nan 8.270 nan 0.000 0.505 126 S N 0.781 116.492 115.700 0.019 0.000 2.566 126 S HA 0.292 4.762 4.470 -0.000 0.000 0.280 126 S C 0.385 174.983 174.600 -0.004 0.000 1.343 126 S CA 0.156 58.364 58.200 0.013 0.000 1.036 126 S CB 0.871 64.079 63.200 0.013 0.000 0.866 126 S HN 0.423 nan 8.310 nan 0.000 0.526 127 G N 0.062 108.855 108.800 -0.011 0.000 2.491 127 G HA2 0.436 4.396 3.960 -0.000 0.000 0.242 127 G HA3 0.436 4.396 3.960 -0.000 0.000 0.242 127 G C 1.023 175.864 174.900 -0.097 0.000 1.266 127 G CA -0.156 44.914 45.100 -0.051 0.000 0.844 127 G HN 1.506 nan 8.290 nan 0.000 0.571 128 G N -0.902 107.796 108.800 -0.171 0.000 2.203 128 G HA2 0.059 4.019 3.960 -0.000 0.000 0.263 128 G HA3 0.059 4.019 3.960 -0.000 0.000 0.263 128 G C 0.310 175.118 174.900 -0.153 0.000 1.012 128 G CA 1.083 46.078 45.100 -0.174 0.000 0.749 128 G HN 2.006 nan 8.290 nan 0.000 0.512 129 V N -3.871 115.970 119.914 -0.122 0.000 3.167 129 V HA 0.997 5.117 4.120 -0.000 0.000 0.310 129 V C -0.070 175.955 176.094 -0.115 0.000 1.207 129 V CA -0.932 61.292 62.300 -0.127 0.000 1.059 129 V CB 1.845 33.602 31.823 -0.110 0.000 1.079 129 V HN 0.973 nan 8.190 nan 0.000 0.446 130 R N 0.158 120.574 120.500 -0.140 0.000 2.803 130 R HA 0.789 5.129 4.340 -0.000 0.000 0.276 130 R C -3.019 173.202 176.300 -0.133 0.000 0.978 130 R CA -1.774 54.261 56.100 -0.109 0.000 0.939 130 R CB 1.612 31.851 30.300 -0.102 0.000 1.179 130 R HN 0.511 nan 8.270 nan 0.000 0.472 131 P HA 0.004 nan 4.420 nan 0.000 0.271 131 P C -0.950 176.329 177.300 -0.035 0.000 1.238 131 P CA -0.027 63.086 63.100 0.021 0.000 0.794 131 P CB 0.274 32.014 31.700 0.067 0.000 0.959 132 F N -0.159 119.807 119.950 0.027 0.000 2.429 132 F HA 0.336 4.863 4.527 -0.000 0.000 0.348 132 F C 1.714 177.549 175.800 0.058 0.000 1.109 132 F CA 0.441 58.465 58.000 0.039 0.000 1.232 132 F CB 0.127 39.153 39.000 0.042 0.000 1.157 132 F HN 0.252 nan 8.300 nan 0.000 0.564 133 G N 2.600 111.511 108.800 0.185 0.000 3.943 133 G HA2 0.475 4.435 3.960 -0.000 0.000 0.275 133 G HA3 0.475 4.435 3.960 -0.000 0.000 0.275 133 G C -0.885 174.133 174.900 0.197 0.000 1.234 133 G CA -0.180 45.014 45.100 0.157 0.000 1.522 133 G HN 0.484 nan 8.290 nan 0.000 0.636 134 V N -3.171 116.886 119.914 0.239 0.000 3.159 134 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 134 V C -0.370 175.836 176.094 0.187 0.000 1.190 134 V CA -1.167 61.274 62.300 0.236 0.000 1.037 134 V CB 1.860 33.862 31.823 0.298 0.000 1.060 134 V HN 0.021 nan 8.190 nan 0.000 0.437 135 S N 1.327 117.128 115.700 0.168 0.000 2.547 135 S HA 0.863 5.333 4.470 -0.000 0.000 0.281 135 S C -0.909 173.773 174.600 0.136 0.000 1.118 135 S CA -0.569 57.710 58.200 0.132 0.000 0.947 135 S CB 1.382 64.648 63.200 0.111 0.000 1.053 135 S HN 0.700 nan 8.310 nan 0.000 0.482 136 L N 2.723 124.023 121.223 0.128 0.000 2.341 136 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 136 L C -1.036 175.908 176.870 0.122 0.000 1.009 136 L CA -0.905 54.024 54.840 0.149 0.000 0.819 136 L CB 1.213 43.376 42.059 0.174 0.000 1.323 136 L HN 0.351 nan 8.230 nan 0.000 0.425 137 L N 3.093 124.391 121.223 0.125 0.000 2.325 137 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 137 L C -0.865 176.099 176.870 0.156 0.000 1.004 137 L CA -0.348 54.568 54.840 0.127 0.000 0.823 137 L CB 2.040 44.144 42.059 0.075 0.000 1.236 137 L HN 0.488 nan 8.230 nan 0.000 0.415 138 I N 2.985 123.664 120.570 0.182 0.000 2.389 138 I HA 0.577 4.747 4.170 -0.000 0.000 0.288 138 I C -0.005 176.238 176.117 0.209 0.000 0.999 138 I CA -0.262 61.139 61.300 0.168 0.000 1.129 138 I CB 2.007 40.068 38.000 0.102 0.000 1.288 138 I HN 0.630 nan 8.210 nan 0.000 0.444 139 A N 4.549 127.482 122.820 0.190 0.000 2.355 139 A HA 1.006 5.326 4.320 -0.000 0.000 0.324 139 A C -0.160 177.536 177.584 0.186 0.000 1.117 139 A CA -0.386 51.769 52.037 0.197 0.000 0.785 139 A CB 1.662 20.760 19.000 0.162 0.000 1.254 139 A HN 0.849 nan 8.150 nan 0.000 0.453 140 G N -0.037 108.877 108.800 0.190 0.000 2.489 140 G HA2 0.546 4.506 3.960 -0.000 0.000 0.305 140 G HA3 0.546 4.506 3.960 -0.000 0.000 0.305 140 G C -1.692 173.339 174.900 0.218 0.000 1.311 140 G CA -0.351 44.855 45.100 0.177 0.000 0.813 140 G HN 1.209 nan 8.290 nan 0.000 0.480 141 H N -0.113 119.005 119.070 0.080 0.000 3.012 141 H HA 0.633 5.189 4.556 -0.000 0.000 0.367 141 H C -1.910 173.458 175.328 0.067 0.000 1.211 141 H CA -0.007 56.087 56.048 0.078 0.000 1.139 141 H CB 2.737 32.542 29.762 0.071 0.000 1.838 141 H HN 0.822 nan 8.280 nan 0.000 0.550 142 D N 1.148 121.107 120.400 -0.735 0.000 2.803 142 D HA 0.083 4.723 4.640 -0.000 0.000 0.218 142 D C 0.611 176.629 176.300 -0.469 0.000 1.245 142 D CA -0.702 53.068 54.000 -0.383 0.000 0.821 142 D CB 1.631 42.366 40.800 -0.109 0.000 1.626 142 D HN 0.555 nan 8.370 nan 0.000 0.487 143 E N 0.613 120.744 120.200 -0.115 0.000 2.136 143 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 143 E C 0.643 177.160 176.600 -0.138 0.000 1.035 143 E CA 1.876 58.248 56.400 -0.046 0.000 0.838 143 E CB -0.067 29.673 29.700 0.067 0.000 0.748 143 E HN 0.584 nan 8.360 nan 0.000 0.459 144 F N -0.288 119.614 119.950 -0.080 0.000 2.387 144 F HA 0.112 4.639 4.527 -0.000 0.000 0.294 144 F C 1.951 177.723 175.800 -0.047 0.000 1.093 144 F CA 0.520 58.493 58.000 -0.046 0.000 1.420 144 F CB 0.161 39.144 39.000 -0.029 0.000 1.086 144 F HN 0.016 nan 8.300 nan 0.000 0.531 145 N N -0.501 118.249 118.700 0.083 0.000 2.236 145 N HA 0.158 4.898 4.740 -0.000 0.000 0.196 145 N C 1.755 177.275 175.510 0.016 0.000 1.114 145 N CA 0.885 53.970 53.050 0.057 0.000 0.859 145 N CB 0.853 39.380 38.487 0.067 0.000 0.982 145 N HN 0.366 nan 8.380 nan 0.000 0.493 146 G N 1.782 110.533 108.800 -0.081 0.000 5.206 146 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.328 146 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.328 146 G C -0.023 174.915 174.900 0.063 0.000 1.382 146 G CA 0.960 46.056 45.100 -0.008 0.000 0.994 146 G HN 0.943 nan 8.290 nan 0.000 0.800 147 S N -1.984 113.835 115.700 0.198 0.000 2.735 147 S HA 0.550 5.020 4.470 -0.000 0.000 0.276 147 S C -1.521 173.216 174.600 0.228 0.000 0.957 147 S CA 0.259 58.579 58.200 0.200 0.000 0.933 147 S CB 1.144 64.546 63.200 0.337 0.000 1.182 147 S HN 2.244 nan 8.310 nan 0.000 0.459 148 L N 0.858 122.157 121.223 0.126 0.000 2.431 148 L HA 0.912 5.252 4.340 -0.000 0.000 0.266 148 L C -2.042 174.881 176.870 0.087 0.000 0.978 148 L CA -0.277 54.676 54.840 0.187 0.000 0.822 148 L CB 1.547 43.692 42.059 0.143 0.000 1.310 148 L HN 0.920 nan 8.230 nan 0.000 0.409 149 Y N 1.983 122.395 120.300 0.186 0.000 2.609 149 Y HA 0.642 5.192 4.550 -0.000 0.000 0.342 149 Y C -0.650 175.382 175.900 0.220 0.000 1.058 149 Y CA -0.584 57.638 58.100 0.203 0.000 1.055 149 Y CB 2.145 40.675 38.460 0.117 0.000 1.292 149 Y HN 0.636 nan 8.280 nan 0.000 0.476 150 Q N 1.676 121.686 119.800 0.349 0.000 2.347 150 Q HA 0.742 5.082 4.340 -0.000 0.000 0.271 150 Q C -2.237 173.729 176.000 -0.057 0.000 1.064 150 Q CA -0.821 55.113 55.803 0.218 0.000 0.800 150 Q CB 2.285 31.314 28.738 0.485 0.000 1.304 150 Q HN 0.584 nan 8.270 nan 0.000 0.438 151 V N 2.898 122.809 119.914 -0.004 0.000 2.588 151 V HA 0.450 4.570 4.120 -0.000 0.000 0.304 151 V C -0.804 175.301 176.094 0.019 0.000 1.042 151 V CA -0.860 61.410 62.300 -0.049 0.000 0.877 151 V CB 1.932 33.734 31.823 -0.035 0.000 0.996 151 V HN 0.792 nan 8.190 nan 0.000 0.425 152 D N 4.266 124.690 120.400 0.039 0.000 2.272 152 D HA 0.438 5.078 4.640 -0.000 0.000 0.247 152 D C -1.866 174.501 176.300 0.110 0.000 0.990 152 D CA -1.942 52.130 54.000 0.121 0.000 0.931 152 D CB 2.251 43.174 40.800 0.206 0.000 1.195 152 D HN 0.166 nan 8.370 nan 0.000 0.477 153 P HA -0.152 nan 4.420 nan 0.000 0.220 153 P C 1.088 178.461 177.300 0.122 0.000 1.144 153 P CA 1.293 64.480 63.100 0.145 0.000 0.800 153 P CB 0.224 32.014 31.700 0.149 0.000 0.772 154 S N -2.502 113.267 115.700 0.115 0.000 2.436 154 S HA 0.127 4.597 4.470 -0.000 0.000 0.228 154 S C 1.834 176.494 174.600 0.099 0.000 1.014 154 S CA 1.018 59.278 58.200 0.100 0.000 0.950 154 S CB -0.977 62.294 63.200 0.118 0.000 0.784 154 S HN 0.282 nan 8.310 nan 0.000 0.504 155 G N 0.363 109.224 108.800 0.103 0.000 2.231 155 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.206 155 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.206 155 G C 0.138 175.133 174.900 0.158 0.000 0.996 155 G CA -0.084 45.071 45.100 0.092 0.000 0.645 155 G HN 0.609 nan 8.290 nan 0.000 0.498 156 S N 0.837 116.636 115.700 0.166 0.000 2.549 156 S HA 0.537 5.007 4.470 -0.000 0.000 0.286 156 S C -0.182 174.442 174.600 0.040 0.000 1.314 156 S CA 0.703 59.014 58.200 0.186 0.000 1.062 156 S CB 0.190 63.564 63.200 0.290 0.000 0.865 156 S HN 1.088 nan 8.310 nan 0.000 0.498 157 Y N 0.209 120.353 120.300 -0.259 0.000 2.562 157 Y HA 0.843 5.393 4.550 -0.000 0.000 0.345 157 Y C -1.133 174.460 175.900 -0.512 0.000 1.045 157 Y CA -1.862 55.869 58.100 -0.615 0.000 1.028 157 Y CB 1.114 39.440 38.460 -0.224 0.000 1.297 157 Y HN 0.523 nan 8.280 nan 0.000 0.463 158 F N -0.589 119.423 119.950 0.104 0.000 2.688 158 F HA 0.745 5.272 4.527 -0.000 0.000 0.308 158 F C -3.275 172.333 175.800 -0.320 0.000 1.117 158 F CA -2.686 55.188 58.000 -0.211 0.000 0.976 158 F CB 1.301 40.078 39.000 -0.371 0.000 1.291 158 F HN 0.310 nan 8.300 nan 0.000 0.439 159 P HA 0.429 nan 4.420 nan 0.000 0.282 159 P C -1.678 175.231 177.300 -0.652 0.000 1.259 159 P CA -0.165 62.519 63.100 -0.695 0.000 0.826 159 P CB 1.639 32.859 31.700 -0.800 0.000 1.064 160 W N 0.007 121.172 121.300 -0.224 0.000 3.062 160 W HA 0.431 5.091 4.660 -0.000 0.000 0.336 160 W C 1.286 177.658 176.519 -0.245 0.000 1.224 160 W CA -0.491 56.742 57.345 -0.186 0.000 1.159 160 W CB 1.598 30.990 29.460 -0.114 0.000 1.454 160 W HN 0.222 nan 8.180 nan 0.000 0.569 161 K N 1.027 121.365 120.400 -0.103 0.000 2.242 161 K HA 0.539 4.859 4.320 -0.000 0.000 0.200 161 K C 0.202 176.573 176.600 -0.381 0.000 1.050 161 K CA 0.628 56.655 56.287 -0.433 0.000 0.981 161 K CB 0.674 32.421 32.500 -1.255 0.000 0.795 161 K HN 0.331 nan 8.250 nan 0.000 0.477 162 A N 0.332 123.000 122.820 -0.252 0.000 2.590 162 A HA 0.547 4.867 4.320 -0.000 0.000 0.296 162 A C -0.977 176.478 177.584 -0.214 0.000 1.050 162 A CA -0.529 51.405 52.037 -0.171 0.000 0.697 162 A CB 1.807 20.698 19.000 -0.183 0.000 1.277 162 A HN -0.062 nan 8.150 nan 0.000 0.411 163 T N -0.941 113.443 114.554 -0.283 0.000 2.700 163 T HA 0.829 5.179 4.350 -0.000 0.000 0.307 163 T C -1.581 172.917 174.700 -0.336 0.000 1.580 163 T CA 0.499 62.295 62.100 -0.506 0.000 0.992 163 T CB 1.295 69.468 68.868 -1.159 0.000 1.577 163 T HN 2.530 nan 8.240 nan 0.000 0.496 164 A N 1.322 123.939 122.820 -0.338 0.000 2.572 164 A HA 0.917 5.237 4.320 -0.000 0.000 0.295 164 A C -1.252 176.217 177.584 -0.190 0.000 1.072 164 A CA -0.751 51.163 52.037 -0.204 0.000 0.691 164 A CB 1.056 19.973 19.000 -0.138 0.000 1.291 164 A HN 1.184 nan 8.150 nan 0.000 0.404 165 I N -1.652 118.840 120.570 -0.130 0.000 3.174 165 I HA 0.946 5.116 4.170 -0.000 0.000 0.313 165 I C 0.491 176.559 176.117 -0.081 0.000 1.155 165 I CA -0.438 60.806 61.300 -0.093 0.000 0.977 165 I CB 1.878 39.841 38.000 -0.062 0.000 1.248 165 I HN 2.036 nan 8.210 nan 0.000 0.453 166 G N 1.984 110.750 108.800 -0.056 0.000 2.615 166 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 166 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 166 G C 0.205 175.078 174.900 -0.045 0.000 1.339 166 G CA 0.241 45.307 45.100 -0.057 0.000 0.884 166 G HN 1.040 nan 8.290 nan 0.000 0.559 167 K N -0.287 120.087 120.400 -0.043 0.000 1.975 167 K HA -0.242 4.078 4.320 -0.000 0.000 0.233 167 K C 2.329 178.912 176.600 -0.029 0.000 0.991 167 K CA 2.537 58.804 56.287 -0.032 0.000 1.022 167 K CB -0.865 31.615 32.500 -0.033 0.000 0.723 167 K HN 1.143 nan 8.250 nan 0.000 0.473 168 G N 0.044 108.826 108.800 -0.031 0.000 3.374 168 G HA2 0.011 3.971 3.960 -0.000 0.000 0.252 168 G HA3 0.011 3.971 3.960 -0.000 0.000 0.252 168 G C 1.062 175.943 174.900 -0.031 0.000 1.326 168 G CA 0.505 45.589 45.100 -0.026 0.000 1.133 168 G HN 0.414 nan 8.290 nan 0.000 0.528 169 S N 0.393 116.067 115.700 -0.042 0.000 2.369 169 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 169 S C 2.403 176.971 174.600 -0.053 0.000 1.043 169 S CA 1.772 59.936 58.200 -0.060 0.000 1.074 169 S CB -0.922 62.237 63.200 -0.067 0.000 0.962 169 S HN 0.338 nan 8.310 nan 0.000 0.433 170 V N 2.978 122.870 119.914 -0.037 0.000 2.252 170 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 170 V C 3.074 179.160 176.094 -0.013 0.000 1.056 170 V CA 1.709 63.993 62.300 -0.026 0.000 1.022 170 V CB -2.059 29.754 31.823 -0.017 0.000 0.641 170 V HN 0.666 nan 8.190 nan 0.000 0.445 171 A N 0.684 123.499 122.820 -0.008 0.000 1.865 171 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 171 A C 2.489 180.096 177.584 0.038 0.000 1.191 171 A CA 2.887 54.927 52.037 0.005 0.000 0.623 171 A CB -1.157 17.840 19.000 -0.005 0.000 0.826 171 A HN 0.759 nan 8.150 nan 0.000 0.444 172 A N -0.413 122.423 122.820 0.027 0.000 1.865 172 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 172 A C 2.132 179.733 177.584 0.028 0.000 1.191 172 A CA 1.904 53.968 52.037 0.045 0.000 0.623 172 A CB -0.540 18.457 19.000 -0.005 0.000 0.826 172 A HN 0.530 nan 8.150 nan 0.000 0.444 173 K N -0.950 119.433 120.400 -0.029 0.000 2.044 173 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 173 K C 2.183 178.791 176.600 0.012 0.000 1.049 173 K CA 1.921 58.173 56.287 -0.059 0.000 0.927 173 K CB -0.606 31.833 32.500 -0.102 0.000 0.713 173 K HN 0.535 nan 8.250 nan 0.000 0.443 174 T N 1.466 116.045 114.554 0.041 0.000 2.635 174 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 174 T C 1.478 176.281 174.700 0.173 0.000 1.040 174 T CA 1.396 63.542 62.100 0.077 0.000 1.156 174 T CB -0.385 68.512 68.868 0.050 0.000 0.863 174 T HN 0.156 nan 8.240 nan 0.000 0.430 175 F N 1.801 121.742 119.950 -0.014 0.000 2.126 175 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 175 F C 2.009 177.821 175.800 0.020 0.000 1.096 175 F CA 0.728 58.726 58.000 -0.004 0.000 1.255 175 F CB -1.054 37.934 39.000 -0.020 0.000 0.997 175 F HN 0.114 nan 8.300 nan 0.000 0.479 176 L N -0.101 121.167 121.223 0.076 0.000 2.017 176 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 176 L C 2.471 179.395 176.870 0.090 0.000 1.073 176 L CA 1.901 56.724 54.840 -0.027 0.000 0.745 176 L CB -0.881 41.147 42.059 -0.051 0.000 0.894 176 L HN 0.123 nan 8.230 nan 0.000 0.432 177 E N 0.239 120.498 120.200 0.099 0.000 2.187 177 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 177 E C 2.082 178.784 176.600 0.169 0.000 1.004 177 E CA 1.386 57.857 56.400 0.119 0.000 0.813 177 E CB 0.169 29.919 29.700 0.084 0.000 0.736 177 E HN 0.401 nan 8.360 nan 0.000 0.468 178 K N -0.595 119.920 120.400 0.192 0.000 2.166 178 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 178 K C 2.139 178.851 176.600 0.187 0.000 1.052 178 K CA 0.211 56.615 56.287 0.195 0.000 0.969 178 K CB 0.236 32.870 32.500 0.224 0.000 0.761 178 K HN -0.044 nan 8.250 nan 0.000 0.459 179 R N -0.318 120.284 120.500 0.170 0.000 2.173 179 R HA 0.004 4.344 4.340 -0.000 0.000 0.208 179 R C 0.483 176.838 176.300 0.091 0.000 1.035 179 R CA 0.142 56.296 56.100 0.090 0.000 1.004 179 R CB -0.150 30.113 30.300 -0.062 0.000 0.917 179 R HN 0.151 nan 8.270 nan 0.000 0.462 180 W N 3.308 124.595 121.300 -0.021 0.000 2.190 180 W HA 0.018 4.678 4.660 -0.000 0.000 0.330 180 W C -0.217 176.310 176.519 0.012 0.000 1.299 180 W CA 0.327 57.666 57.345 -0.009 0.000 1.215 180 W CB 0.438 29.896 29.460 -0.004 0.000 1.147 180 W HN 0.163 nan 8.180 nan 0.000 0.563 181 N N 1.563 119.677 118.700 -0.977 0.000 2.591 181 N HA 0.217 4.957 4.740 -0.000 0.000 0.263 181 N C -1.232 173.260 175.510 -1.697 0.000 1.308 181 N CA -0.908 51.587 53.050 -0.925 0.000 0.837 181 N CB 1.255 39.513 38.487 -0.381 0.000 1.548 181 N HN 0.308 nan 8.380 nan 0.000 0.493 182 D N -1.118 118.665 120.400 -1.028 0.000 2.663 182 D HA 0.078 4.718 4.640 -0.000 0.000 0.243 182 D C -0.393 175.714 176.300 -0.321 0.000 1.218 182 D CA 0.015 53.648 54.000 -0.612 0.000 0.846 182 D CB -0.150 40.605 40.800 -0.074 0.000 1.014 182 D HN 0.716 nan 8.370 nan 0.000 0.476 183 E N -0.254 119.726 120.200 -0.367 0.000 2.945 183 E HA 0.163 4.513 4.350 -0.000 0.000 0.196 183 E C -0.246 176.237 176.600 -0.195 0.000 0.965 183 E CA -0.345 55.932 56.400 -0.205 0.000 1.270 183 E CB 0.709 30.317 29.700 -0.154 0.000 1.045 183 E HN 0.284 nan 8.360 nan 0.000 0.474 184 L N 2.208 123.273 121.223 -0.263 0.000 2.361 184 L HA 0.145 4.485 4.340 -0.000 0.000 0.278 184 L C 0.710 177.523 176.870 -0.094 0.000 1.113 184 L CA 0.124 54.849 54.840 -0.191 0.000 0.849 184 L CB 0.398 42.304 42.059 -0.255 0.000 1.155 184 L HN 0.069 nan 8.230 nan 0.000 0.452 185 E N 2.414 122.572 120.200 -0.070 0.000 2.331 185 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 185 E C 0.724 177.308 176.600 -0.026 0.000 1.036 185 E CA -0.491 55.884 56.400 -0.042 0.000 0.864 185 E CB 1.504 31.178 29.700 -0.043 0.000 1.035 185 E HN 0.459 nan 8.360 nan 0.000 0.408 186 L N 4.649 125.864 121.223 -0.014 0.000 2.011 186 L HA -0.292 4.048 4.340 -0.000 0.000 0.225 186 L C 1.985 178.854 176.870 -0.002 0.000 1.084 186 L CA 2.030 56.868 54.840 -0.003 0.000 0.791 186 L CB -0.406 41.648 42.059 -0.008 0.000 0.898 186 L HN 0.613 nan 8.230 nan 0.000 0.440 187 E N -0.276 119.917 120.200 -0.012 0.000 2.114 187 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 187 E C 1.909 178.517 176.600 0.013 0.000 1.008 187 E CA 1.678 58.073 56.400 -0.008 0.000 0.810 187 E CB -0.459 29.223 29.700 -0.031 0.000 0.739 187 E HN 0.646 nan 8.360 nan 0.000 0.456 188 D N 0.293 120.692 120.400 -0.001 0.000 2.097 188 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 188 D C 1.871 178.213 176.300 0.069 0.000 0.984 188 D CA 1.450 55.465 54.000 0.026 0.000 0.826 188 D CB -0.363 40.425 40.800 -0.020 0.000 0.973 188 D HN 0.172 nan 8.370 nan 0.000 0.460 189 A N 0.794 123.634 122.820 0.033 0.000 1.972 189 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 189 A C 2.371 179.979 177.584 0.041 0.000 1.169 189 A CA 0.758 52.819 52.037 0.040 0.000 0.635 189 A CB -0.666 18.367 19.000 0.056 0.000 0.810 189 A HN 0.187 nan 8.150 nan 0.000 0.446 190 I N -1.594 119.005 120.570 0.048 0.000 2.142 190 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 190 I C 2.502 178.666 176.117 0.077 0.000 1.078 190 I CA 1.790 63.117 61.300 0.045 0.000 1.343 190 I CB -0.607 37.415 38.000 0.037 0.000 1.046 190 I HN 0.490 nan 8.210 nan 0.000 0.405 191 H N 1.591 120.655 119.070 -0.009 0.000 2.265 191 H HA -0.219 4.337 4.556 -0.000 0.000 0.293 191 H C 2.133 177.453 175.328 -0.013 0.000 1.089 191 H CA 2.277 58.325 56.048 -0.000 0.000 1.244 191 H CB -0.380 29.378 29.762 -0.007 0.000 1.355 191 H HN 0.218 nan 8.280 nan 0.000 0.485 192 I N -0.003 120.544 120.570 -0.039 0.000 2.264 192 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 192 I C 2.743 178.756 176.117 -0.174 0.000 1.111 192 I CA 1.069 62.254 61.300 -0.192 0.000 1.382 192 I CB -0.593 37.314 38.000 -0.155 0.000 1.060 192 I HN 0.422 nan 8.210 nan 0.000 0.418 193 A N 1.165 123.943 122.820 -0.070 0.000 1.877 193 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 193 A C 2.316 179.903 177.584 0.004 0.000 1.186 193 A CA 1.369 53.383 52.037 -0.038 0.000 0.620 193 A CB -0.790 18.205 19.000 -0.008 0.000 0.822 193 A HN 0.365 nan 8.150 nan 0.000 0.443 194 L N -0.741 120.498 121.223 0.026 0.000 1.994 194 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 194 L C 2.658 179.613 176.870 0.143 0.000 1.071 194 L CA 1.267 56.194 54.840 0.145 0.000 0.745 194 L CB -0.662 41.466 42.059 0.115 0.000 0.892 194 L HN 0.377 nan 8.230 nan 0.000 0.431 195 L N -0.697 120.494 121.223 -0.054 0.000 1.989 195 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 195 L C 2.662 179.548 176.870 0.026 0.000 1.071 195 L CA 1.813 56.619 54.840 -0.056 0.000 0.749 195 L CB -0.859 41.131 42.059 -0.114 0.000 0.890 195 L HN 0.298 nan 8.230 nan 0.000 0.431 196 T N -0.081 114.443 114.554 -0.051 0.000 2.788 196 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 196 T C 1.806 176.533 174.700 0.045 0.000 1.044 196 T CA 1.054 63.165 62.100 0.017 0.000 1.139 196 T CB -0.196 68.609 68.868 -0.105 0.000 0.867 196 T HN 0.046 nan 8.240 nan 0.000 0.454 197 L N 1.397 122.663 121.223 0.072 0.000 2.027 197 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 197 L C 2.422 179.313 176.870 0.035 0.000 1.074 197 L CA 1.736 56.673 54.840 0.161 0.000 0.745 197 L CB -0.686 41.584 42.059 0.353 0.000 0.898 197 L HN 0.111 nan 8.230 nan 0.000 0.433 198 K N -0.606 119.572 120.400 -0.369 0.000 2.089 198 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 198 K C 1.753 178.090 176.600 -0.438 0.000 1.048 198 K CA 1.756 57.409 56.287 -1.057 0.000 0.926 198 K CB 0.021 31.886 32.500 -1.057 0.000 0.714 198 K HN 0.372 nan 8.250 nan 0.000 0.448 199 E N 0.557 120.637 120.200 -0.200 0.000 2.274 199 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 199 E C 1.017 177.573 176.600 -0.074 0.000 0.996 199 E CA 0.584 56.916 56.400 -0.114 0.000 0.840 199 E CB 0.040 29.710 29.700 -0.049 0.000 0.772 199 E HN 0.322 nan 8.360 nan 0.000 0.491 203 E N 2.494 122.709 120.200 0.026 0.000 2.028 203 E HA 0.161 4.511 4.350 -0.000 0.000 0.190 203 E C 1.520 178.132 176.600 0.021 0.000 0.984 203 E CA 1.499 57.906 56.400 0.011 0.000 0.800 203 E CB 0.024 29.730 29.700 0.009 0.000 0.758 203 E HN 0.839 nan 8.360 nan 0.000 0.448 204 G N 0.321 109.146 108.800 0.042 0.000 3.329 204 G HA2 0.110 4.070 3.960 -0.000 0.000 0.180 204 G HA3 0.110 4.070 3.960 -0.000 0.000 0.180 204 G C -0.205 174.742 174.900 0.078 0.000 1.640 204 G CA -0.544 44.583 45.100 0.046 0.000 1.018 204 G HN -0.072 nan 8.290 nan 0.000 0.581 205 E N 0.055 120.301 120.200 0.075 0.000 2.415 205 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 205 E C -1.517 175.181 176.600 0.164 0.000 0.995 205 E CA 0.036 56.493 56.400 0.096 0.000 0.915 205 E CB 1.178 30.911 29.700 0.055 0.000 0.951 205 E HN 0.166 nan 8.360 nan 0.000 0.449 206 F N 5.980 125.928 119.950 -0.003 0.000 2.434 206 F HA 0.229 4.756 4.527 -0.000 0.000 0.367 206 F C -0.398 175.402 175.800 -0.002 0.000 1.093 206 F CA -0.623 57.375 58.000 -0.004 0.000 1.085 206 F CB 0.209 39.206 39.000 -0.004 0.000 1.322 206 F HN 0.381 nan 8.300 nan 0.000 0.452 207 N N 1.737 120.301 118.700 -0.226 0.000 3.277 207 N HA 0.283 5.023 4.740 -0.000 0.000 0.278 207 N C 0.263 175.636 175.510 -0.230 0.000 1.544 207 N CA -0.618 52.315 53.050 -0.196 0.000 0.869 207 N CB 0.454 38.905 38.487 -0.060 0.000 1.584 207 N HN 0.385 nan 8.380 nan 0.000 0.564 208 G N -0.336 108.375 108.800 -0.148 0.000 3.311 208 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.207 208 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.207 208 G C 0.768 175.612 174.900 -0.094 0.000 1.195 208 G CA 0.826 45.853 45.100 -0.120 0.000 1.429 208 G HN 1.077 nan 8.290 nan 0.000 0.523 209 T N -2.199 112.302 114.554 -0.089 0.000 4.279 209 T HA -0.308 4.042 4.350 -0.000 0.000 0.217 209 T C 0.838 175.474 174.700 -0.107 0.000 1.007 209 T CA 1.243 63.299 62.100 -0.073 0.000 1.424 209 T CB -0.836 68.001 68.868 -0.052 0.000 0.841 209 T HN 0.213 nan 8.240 nan 0.000 0.667 210 I N 0.686 121.156 120.570 -0.168 0.000 2.797 210 I HA 0.618 4.788 4.170 -0.000 0.000 0.307 210 I C 0.025 176.075 176.117 -0.112 0.000 1.033 210 I CA -1.548 59.641 61.300 -0.185 0.000 1.071 210 I CB 1.998 39.777 38.000 -0.368 0.000 1.255 210 I HN 0.189 nan 8.210 nan 0.000 0.445 211 E N 3.813 123.965 120.200 -0.080 0.000 2.343 211 E HA 0.487 4.837 4.350 -0.000 0.000 0.260 211 E C -1.801 174.771 176.600 -0.046 0.000 0.908 211 E CA -0.446 55.926 56.400 -0.046 0.000 0.814 211 E CB 1.590 31.285 29.700 -0.008 0.000 1.302 211 E HN 0.299 nan 8.360 nan 0.000 0.408 212 L N 2.678 123.865 121.223 -0.061 0.000 2.334 212 L HA 0.834 5.174 4.340 -0.000 0.000 0.276 212 L C -0.708 176.101 176.870 -0.102 0.000 1.014 212 L CA -0.387 54.413 54.840 -0.068 0.000 0.815 212 L CB 1.988 44.008 42.059 -0.065 0.000 1.268 212 L HN 0.587 nan 8.230 nan 0.000 0.428 213 A N 4.109 126.847 122.820 -0.137 0.000 2.475 213 A HA 0.908 5.228 4.320 -0.000 0.000 0.301 213 A C -0.992 176.439 177.584 -0.254 0.000 1.059 213 A CA -0.499 51.365 52.037 -0.287 0.000 0.710 213 A CB 1.434 20.201 19.000 -0.389 0.000 1.288 213 A HN 0.710 nan 8.150 nan 0.000 0.408 214 I N -1.400 118.978 120.570 -0.319 0.000 3.206 214 I HA 0.784 4.954 4.170 -0.000 0.000 0.313 214 I C -1.449 174.557 176.117 -0.184 0.000 1.103 214 I CA -1.235 59.956 61.300 -0.183 0.000 0.985 214 I CB 2.090 40.021 38.000 -0.115 0.000 1.240 214 I HN 0.345 nan 8.210 nan 0.000 0.464 215 I N 2.552 123.089 120.570 -0.055 0.000 2.476 215 I HA 0.433 4.603 4.170 -0.000 0.000 0.281 215 I C 0.395 176.510 176.117 -0.004 0.000 1.040 215 I CA -0.210 61.099 61.300 0.014 0.000 1.094 215 I CB 0.960 39.017 38.000 0.096 0.000 1.219 215 I HN 1.028 nan 8.210 nan 0.000 0.450 216 G N 3.755 112.536 108.800 -0.033 0.000 4.000 216 G HA2 0.122 4.082 3.960 -0.000 0.000 0.260 216 G HA3 0.122 4.082 3.960 -0.000 0.000 0.260 216 G C 0.761 175.605 174.900 -0.094 0.000 1.047 216 G CA -0.222 44.843 45.100 -0.059 0.000 0.860 216 G HN 0.549 nan 8.290 nan 0.000 0.464 217 K N -1.204 119.226 120.400 0.050 0.000 3.445 217 K HA -0.143 4.177 4.320 -0.000 0.000 0.316 217 K C 0.901 177.523 176.600 0.037 0.000 1.278 217 K CA 1.215 57.525 56.287 0.037 0.000 0.976 217 K CB -1.213 31.304 32.500 0.028 0.000 1.238 217 K HN 1.659 nan 8.250 nan 0.000 0.430 218 G N -1.118 107.711 108.800 0.049 0.000 2.355 218 G HA2 0.037 3.997 3.960 -0.000 0.000 0.619 218 G HA3 0.037 3.997 3.960 -0.000 0.000 0.619 218 G C -3.133 171.797 174.900 0.048 0.000 1.337 218 G CA -0.613 44.515 45.100 0.046 0.000 0.993 218 G HN -0.039 nan 8.290 nan 0.000 0.599 219 P HA 0.401 nan 4.420 nan 0.000 0.281 219 P C 0.215 177.550 177.300 0.059 0.000 1.249 219 P CA -0.411 62.717 63.100 0.046 0.000 0.810 219 P CB 1.677 33.405 31.700 0.048 0.000 1.008 220 R N 0.629 121.173 120.500 0.074 0.000 2.206 220 R HA 0.170 4.510 4.340 -0.000 0.000 0.198 220 R C 0.848 177.214 176.300 0.109 0.000 0.986 220 R CA 0.004 56.138 56.100 0.057 0.000 1.029 220 R CB -0.106 30.209 30.300 0.025 0.000 0.966 220 R HN 0.444 nan 8.270 nan 0.000 0.487 221 F N 2.716 122.656 119.950 -0.016 0.000 2.504 221 F HA 0.138 4.665 4.527 -0.000 0.000 0.369 221 F C 0.123 175.918 175.800 -0.008 0.000 1.082 221 F CA 0.063 58.058 58.000 -0.008 0.000 1.216 221 F CB 0.427 39.418 39.000 -0.016 0.000 1.108 221 F HN -0.255 nan 8.300 nan 0.000 0.554 222 R N 6.796 127.120 120.500 -0.294 0.000 2.574 222 R HA 0.247 4.587 4.340 -0.000 0.000 0.288 222 R C -1.323 174.724 176.300 -0.422 0.000 1.004 222 R CA -0.921 55.065 56.100 -0.191 0.000 0.895 222 R CB 1.948 32.197 30.300 -0.086 0.000 1.191 222 R HN 0.754 nan 8.270 nan 0.000 0.444 223 K N 4.573 124.820 120.400 -0.255 0.000 2.118 223 K HA 0.352 4.672 4.320 -0.000 0.000 0.267 223 K C -0.377 176.158 176.600 -0.108 0.000 0.991 223 K CA -0.487 55.675 56.287 -0.209 0.000 0.916 223 K CB 0.918 33.401 32.500 -0.028 0.000 1.041 223 K HN 0.495 nan 8.250 nan 0.000 0.455 224 L N 3.122 124.286 121.223 -0.099 0.000 2.371 224 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 224 L C 0.793 177.637 176.870 -0.043 0.000 1.124 224 L CA -0.512 54.288 54.840 -0.066 0.000 0.816 224 L CB 1.339 43.357 42.059 -0.068 0.000 1.129 224 L HN 0.836 nan 8.230 nan 0.000 0.448 225 T N -1.627 112.907 114.554 -0.033 0.000 2.882 225 T HA 0.062 4.412 4.350 -0.000 0.000 0.287 225 T C 1.165 175.847 174.700 -0.031 0.000 1.014 225 T CA -0.245 61.841 62.100 -0.023 0.000 1.049 225 T CB 1.677 70.536 68.868 -0.016 0.000 1.001 225 T HN 0.633 nan 8.240 nan 0.000 0.525 226 S N 0.534 116.217 115.700 -0.028 0.000 2.359 226 S HA -0.266 4.204 4.470 -0.000 0.000 0.223 226 S C 2.069 176.649 174.600 -0.033 0.000 1.039 226 S CA 2.051 60.230 58.200 -0.036 0.000 1.042 226 S CB -0.783 62.400 63.200 -0.028 0.000 0.915 226 S HN 0.826 nan 8.310 nan 0.000 0.439 227 Q N 1.051 120.837 119.800 -0.022 0.000 2.030 227 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 227 Q C 2.029 178.018 176.000 -0.019 0.000 0.986 227 Q CA 2.420 58.213 55.803 -0.017 0.000 0.843 227 Q CB -0.637 28.094 28.738 -0.011 0.000 0.904 227 Q HN 0.747 nan 8.270 nan 0.000 0.420 228 E N -0.394 119.794 120.200 -0.021 0.000 2.118 228 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 228 E C 2.066 178.652 176.600 -0.023 0.000 0.992 228 E CA 1.290 57.678 56.400 -0.020 0.000 0.804 228 E CB -0.215 29.471 29.700 -0.023 0.000 0.741 228 E HN 0.446 nan 8.360 nan 0.000 0.458 229 I N 1.496 122.044 120.570 -0.037 0.000 2.113 229 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 229 I C 2.077 178.171 176.117 -0.037 0.000 1.070 229 I CA 0.882 62.152 61.300 -0.049 0.000 1.332 229 I CB -0.421 37.527 38.000 -0.086 0.000 1.044 229 I HN 0.108 nan 8.210 nan 0.000 0.402 230 N N 1.052 119.729 118.700 -0.038 0.000 2.094 230 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 230 N C 1.420 176.931 175.510 0.003 0.000 1.023 230 N CA 1.510 54.549 53.050 -0.020 0.000 0.857 230 N CB -0.630 37.846 38.487 -0.019 0.000 1.013 230 N HN 0.347 nan 8.380 nan 0.000 0.426 231 D N 0.644 121.044 120.400 0.000 0.000 2.172 231 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 231 D C 1.981 178.293 176.300 0.020 0.000 0.999 231 D CA 1.006 55.010 54.000 0.007 0.000 0.856 231 D CB -0.065 40.735 40.800 0.000 0.000 0.934 231 D HN 0.356 nan 8.370 nan 0.000 0.453 232 R N -0.150 120.366 120.500 0.025 0.000 2.093 232 R HA 0.105 4.445 4.340 -0.000 0.000 0.224 232 R C 2.629 178.982 176.300 0.088 0.000 1.101 232 R CA 0.145 56.278 56.100 0.054 0.000 0.979 232 R CB -0.157 30.177 30.300 0.056 0.000 0.877 232 R HN 0.163 nan 8.270 nan 0.000 0.441 233 L N 1.052 122.318 121.223 0.071 0.000 2.012 233 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 233 L C 1.941 178.871 176.870 0.099 0.000 1.073 233 L CA 1.549 56.450 54.840 0.103 0.000 0.748 233 L CB -0.402 41.703 42.059 0.077 0.000 0.891 233 L HN 0.266 nan 8.230 nan 0.000 0.431 234 E N -0.113 120.127 120.200 0.067 0.000 2.331 234 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 234 E C 0.963 177.600 176.600 0.061 0.000 1.008 234 E CA 0.750 57.183 56.400 0.055 0.000 0.843 234 E CB -0.084 29.638 29.700 0.035 0.000 0.761 234 E HN 0.439 nan 8.360 nan 0.000 0.507 235 A N 1.684 124.551 122.820 0.077 0.000 3.290 235 A HA 0.190 4.510 4.320 -0.000 0.000 0.297 235 A C 0.031 177.712 177.584 0.161 0.000 1.285 235 A CA -0.352 51.733 52.037 0.081 0.000 1.060 235 A CB 0.021 19.048 19.000 0.045 0.000 1.114 235 A HN 0.069 nan 8.150 nan 0.000 0.601 236 L N 0.000 121.309 121.223 0.144 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.936 54.840 0.160 0.000 0.813 236 L CB 0.000 42.119 42.059 0.101 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502