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 1dzb_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVKLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGNTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcARWD DATA SEQUENCE WYFDVWGQGT TVTVSSGXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE DIELTQSPSS MYTSLGERVT ITcKASQDIN SYLRWFQQKP GKSPKTLIYY DATA SEQUENCE ATSLADGVPS RFSGSGSGQD YSLTISSLES DDTTTYYcLQ HGESPYTFGG DATA SEQUENCE GTKLEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.064 176.000 0.107 0.000 1.003 1 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 1 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 2 V N 2.268 122.266 119.914 0.140 0.000 2.508 2 V HA 0.418 4.539 4.120 0.002 0.000 0.281 2 V C 0.272 176.489 176.094 0.206 0.000 1.041 2 V CA 0.720 63.142 62.300 0.204 0.000 1.016 2 V CB 1.197 33.149 31.823 0.215 0.000 0.984 2 V HN 0.245 nan 8.190 nan 0.000 0.478 3 K N 5.026 125.559 120.400 0.223 0.000 2.607 3 K HA 0.594 4.914 4.320 0.002 0.000 0.287 3 K C -2.234 174.449 176.600 0.137 0.000 0.996 3 K CA -0.887 55.503 56.287 0.171 0.000 0.876 3 K CB 1.897 34.461 32.500 0.107 0.000 1.496 3 K HN 0.491 nan 8.250 nan 0.000 0.415 4 L N 3.211 124.503 121.223 0.115 0.000 2.377 4 L HA 0.316 4.657 4.340 0.002 0.000 0.270 4 L C -0.973 175.918 176.870 0.035 0.000 0.991 4 L CA -0.867 54.001 54.840 0.046 0.000 0.851 4 L CB 1.791 43.882 42.059 0.054 0.000 1.218 4 L HN 0.627 nan 8.230 nan 0.000 0.420 5 Q N 3.533 123.336 119.800 0.005 0.000 2.331 5 Q HA 0.265 4.606 4.340 0.002 0.000 0.257 5 Q C -0.858 175.152 176.000 0.017 0.000 0.957 5 Q CA -0.003 55.813 55.803 0.021 0.000 0.923 5 Q CB 1.093 29.838 28.738 0.011 0.000 1.212 5 Q HN 0.446 nan 8.270 nan 0.000 0.443 6 Q N 2.001 121.828 119.800 0.045 0.000 2.267 6 Q HA 0.438 4.779 4.340 0.002 0.000 0.255 6 Q C -0.756 175.288 176.000 0.073 0.000 0.923 6 Q CA -0.364 55.481 55.803 0.070 0.000 0.925 6 Q CB 1.280 30.078 28.738 0.100 0.000 1.195 6 Q HN 0.670 nan 8.270 nan 0.000 0.417 7 S N 1.147 116.901 115.700 0.089 0.000 2.532 7 S HA 0.645 5.115 4.470 0.002 0.000 0.318 7 S C 0.065 174.710 174.600 0.074 0.000 1.083 7 S CA -0.578 57.665 58.200 0.073 0.000 1.131 7 S CB 1.103 64.344 63.200 0.068 0.000 0.973 7 S HN 0.907 nan 8.310 nan 0.000 0.468 8 G N 1.707 110.542 108.800 0.057 0.000 2.788 8 G HA2 0.254 4.215 3.960 0.002 0.000 0.301 8 G HA3 0.254 4.215 3.960 0.002 0.000 0.301 8 G C -0.035 174.888 174.900 0.038 0.000 1.000 8 G CA -0.705 44.422 45.100 0.045 0.000 1.267 8 G HN 1.193 nan 8.290 nan 0.000 0.578 9 A N 1.644 124.484 122.820 0.033 0.000 2.531 9 A HA 0.594 4.915 4.320 0.002 0.000 0.236 9 A C 0.617 178.214 177.584 0.022 0.000 1.062 9 A CA 0.461 52.516 52.037 0.029 0.000 0.760 9 A CB 0.386 19.400 19.000 0.023 0.000 0.995 9 A HN 0.664 nan 8.150 nan 0.000 0.501 10 E N 0.570 120.784 120.200 0.022 0.000 2.340 10 E HA 0.523 4.874 4.350 0.002 0.000 0.273 10 E C -1.696 174.912 176.600 0.014 0.000 0.891 10 E CA -0.763 55.645 56.400 0.012 0.000 0.757 10 E CB 2.232 31.933 29.700 0.001 0.000 1.231 10 E HN 0.502 nan 8.360 nan 0.000 0.439 11 L N 2.184 123.412 121.223 0.007 0.000 2.376 11 L HA 0.502 4.843 4.340 0.002 0.000 0.275 11 L C -1.141 175.729 176.870 0.001 0.000 0.987 11 L CA -0.657 54.187 54.840 0.007 0.000 0.828 11 L CB 1.546 43.609 42.059 0.007 0.000 1.249 11 L HN 0.443 nan 8.230 nan 0.000 0.409 12 V N 1.327 121.241 119.914 0.000 0.000 3.078 12 V HA 0.674 4.795 4.120 0.002 0.000 0.311 12 V C -0.409 175.683 176.094 -0.004 0.000 1.138 12 V CA -1.112 61.184 62.300 -0.007 0.000 1.007 12 V CB 1.812 33.627 31.823 -0.015 0.000 1.045 12 V HN 0.685 nan 8.190 nan 0.000 0.432 13 K N 1.842 122.237 120.400 -0.008 0.000 2.126 13 K HA 0.578 4.899 4.320 0.002 0.000 0.257 13 K C -2.649 173.947 176.600 -0.007 0.000 1.007 13 K CA -1.874 54.409 56.287 -0.006 0.000 0.928 13 K CB 0.740 33.235 32.500 -0.008 0.000 1.013 13 K HN 0.592 nan 8.250 nan 0.000 0.473 14 P HA -0.034 nan 4.420 nan 0.000 0.264 14 P C 0.287 177.581 177.300 -0.011 0.000 1.183 14 P CA 0.957 64.053 63.100 -0.005 0.000 0.763 14 P CB 0.510 32.208 31.700 -0.003 0.000 0.807 15 G N 1.054 109.845 108.800 -0.015 0.000 2.217 15 G HA2 -0.163 3.798 3.960 0.002 0.000 0.246 15 G HA3 -0.163 3.798 3.960 0.002 0.000 0.246 15 G C 0.478 175.361 174.900 -0.027 0.000 0.990 15 G CA 0.099 45.187 45.100 -0.021 0.000 0.627 15 G HN 0.860 nan 8.290 nan 0.000 0.522 16 A N -0.241 122.563 122.820 -0.027 0.000 2.259 16 A HA 0.855 5.176 4.320 0.002 0.000 0.278 16 A C 0.621 178.177 177.584 -0.047 0.000 1.107 16 A CA 0.845 52.861 52.037 -0.035 0.000 0.828 16 A CB 0.826 19.808 19.000 -0.030 0.000 1.111 16 A HN 1.013 nan 8.150 nan 0.000 0.498 17 S N -1.530 114.136 115.700 -0.058 0.000 2.568 17 S HA 0.682 5.153 4.470 0.002 0.000 0.302 17 S C -0.641 173.907 174.600 -0.088 0.000 1.082 17 S CA -0.198 57.955 58.200 -0.078 0.000 1.009 17 S CB 1.559 64.710 63.200 -0.082 0.000 1.069 17 S HN 1.515 nan 8.310 nan 0.000 0.500 18 V N 0.148 119.991 119.914 -0.117 0.000 2.971 18 V HA 0.757 4.878 4.120 0.002 0.000 0.309 18 V C -1.101 174.896 176.094 -0.162 0.000 1.130 18 V CA -0.931 61.295 62.300 -0.123 0.000 0.964 18 V CB 1.843 33.596 31.823 -0.117 0.000 1.029 18 V HN 0.825 nan 8.190 nan 0.000 0.427 19 K N 3.549 123.867 120.400 -0.137 0.000 2.502 19 K HA 0.745 5.066 4.320 0.002 0.000 0.254 19 K C -1.478 175.074 176.600 -0.079 0.000 0.947 19 K CA -0.704 55.493 56.287 -0.149 0.000 0.834 19 K CB 1.707 34.116 32.500 -0.151 0.000 1.112 19 K HN 0.875 nan 8.250 nan 0.000 0.427 20 L N 1.946 123.103 121.223 -0.110 0.000 2.358 20 L HA 0.565 4.906 4.340 0.002 0.000 0.268 20 L C 0.112 177.104 176.870 0.203 0.000 1.032 20 L CA -0.868 53.981 54.840 0.016 0.000 0.805 20 L CB 1.814 43.836 42.059 -0.061 0.000 1.253 20 L HN 0.738 nan 8.230 nan 0.000 0.452 21 S N -0.934 114.916 115.700 0.249 0.000 2.632 21 S HA 0.643 5.114 4.470 0.002 0.000 0.289 21 S C -1.057 173.644 174.600 0.168 0.000 1.115 21 S CA -0.821 57.494 58.200 0.192 0.000 0.889 21 S CB 1.939 65.217 63.200 0.129 0.000 1.116 21 S HN 0.736 nan 8.310 nan 0.000 0.486 22 c N 2.582 121.184 118.600 0.003 0.000 2.919 22 c HA 0.649 5.220 4.570 0.002 0.000 0.337 22 c C -0.358 173.632 174.090 -0.167 0.000 1.039 22 c CA -0.050 56.230 56.329 -0.081 0.000 1.373 22 c CB -0.585 41.797 42.510 -0.214 0.000 1.843 22 c HN 0.946 nan 8.230 nan 0.000 0.493 23 T N 4.602 119.074 114.554 -0.137 0.000 2.845 23 T HA 0.669 5.019 4.350 0.002 0.000 0.288 23 T C 0.393 174.993 174.700 -0.165 0.000 0.980 23 T CA 0.013 62.019 62.100 -0.157 0.000 1.071 23 T CB 1.442 70.247 68.868 -0.106 0.000 0.941 23 T HN 1.014 nan 8.240 nan 0.000 0.487 24 A N 2.662 125.332 122.820 -0.250 0.000 2.299 24 A HA 0.878 5.199 4.320 0.002 0.000 0.332 24 A C -0.002 177.395 177.584 -0.311 0.000 1.131 24 A CA -0.775 51.056 52.037 -0.343 0.000 0.844 24 A CB 0.949 19.494 19.000 -0.759 0.000 1.251 24 A HN 0.925 nan 8.150 nan 0.000 0.486 25 S N -1.154 114.399 115.700 -0.244 0.000 2.536 25 S HA 0.690 5.161 4.470 0.002 0.000 0.271 25 S C 0.297 174.878 174.600 -0.032 0.000 1.134 25 S CA 0.127 58.246 58.200 -0.135 0.000 0.897 25 S CB 1.240 64.410 63.200 -0.049 0.000 1.094 25 S HN 2.649 nan 8.310 nan 0.000 0.473 26 G N 0.751 109.550 108.800 -0.000 0.000 2.213 26 G HA2 -0.050 3.911 3.960 0.002 0.000 0.226 26 G HA3 -0.050 3.911 3.960 0.002 0.000 0.226 26 G C -0.233 174.796 174.900 0.214 0.000 0.992 26 G CA 0.285 45.460 45.100 0.125 0.000 0.632 26 G HN 2.051 nan 8.290 nan 0.000 0.511 27 F N -0.268 119.674 119.950 -0.013 0.000 2.703 27 F HA 0.690 5.218 4.527 0.001 0.000 0.308 27 F C -1.173 174.607 175.800 -0.033 0.000 1.126 27 F CA -1.863 56.119 58.000 -0.031 0.000 0.959 27 F CB 0.432 39.409 39.000 -0.039 0.000 1.297 27 F HN -0.053 nan 8.300 nan 0.000 0.441 28 N N 3.994 122.712 118.700 0.031 0.000 2.472 28 N HA 0.284 5.025 4.740 0.002 0.000 0.277 28 N C 1.439 176.954 175.510 0.007 0.000 1.081 28 N CA -0.163 52.846 53.050 -0.068 0.000 0.973 28 N CB 2.213 40.688 38.487 -0.019 0.000 1.105 28 N HN 0.965 nan 8.380 nan 0.000 0.470 29 I N 0.466 120.962 120.570 -0.123 0.000 2.361 29 I HA -0.250 3.921 4.170 0.002 0.000 0.251 29 I C 2.037 178.185 176.117 0.051 0.000 1.133 29 I CA 1.101 62.403 61.300 0.003 0.000 1.413 29 I CB -0.262 37.695 38.000 -0.071 0.000 1.073 29 I HN 0.401 nan 8.210 nan 0.000 0.424 30 K N 0.769 121.181 120.400 0.020 0.000 2.218 30 K HA -0.196 4.125 4.320 0.002 0.000 0.205 30 K C 0.508 177.140 176.600 0.054 0.000 1.046 30 K CA 1.801 58.106 56.287 0.030 0.000 0.933 30 K CB -0.695 31.814 32.500 0.014 0.000 0.728 30 K HN 0.387 nan 8.250 nan 0.000 0.454 31 D N 1.821 122.262 120.400 0.069 0.000 2.325 31 D HA 0.018 4.659 4.640 0.002 0.000 0.234 31 D C 0.469 176.803 176.300 0.058 0.000 1.122 31 D CA 0.602 54.638 54.000 0.060 0.000 0.850 31 D CB 0.402 41.237 40.800 0.058 0.000 0.921 31 D HN 0.538 nan 8.370 nan 0.000 0.513 32 T N -3.502 111.109 114.554 0.095 0.000 2.754 32 T HA 0.407 4.758 4.350 0.002 0.000 0.296 32 T C -0.914 173.905 174.700 0.198 0.000 1.205 32 T CA -0.898 61.249 62.100 0.078 0.000 1.009 32 T CB 1.610 70.560 68.868 0.137 0.000 1.368 32 T HN -0.245 nan 8.240 nan 0.000 0.509 33 Y N 0.468 120.738 120.300 -0.050 0.000 2.361 33 Y HA 0.672 5.223 4.550 0.002 0.000 0.332 33 Y C 0.198 175.976 175.900 -0.203 0.000 1.101 33 Y CA -2.345 55.667 58.100 -0.147 0.000 1.137 33 Y CB 1.608 39.956 38.460 -0.188 0.000 1.207 33 Y HN 0.482 nan 8.280 nan 0.000 0.463 34 M N 3.832 123.347 119.600 -0.142 0.000 2.114 34 M HA 0.272 4.753 4.480 0.002 0.000 0.332 34 M C -0.960 175.093 176.300 -0.412 0.000 1.014 34 M CA -0.824 54.337 55.300 -0.232 0.000 0.956 34 M CB 0.433 32.924 32.600 -0.182 0.000 1.551 34 M HN 0.651 nan 8.290 nan 0.000 0.427 35 H N 1.084 119.897 119.070 -0.429 0.000 2.472 35 H HA 0.498 5.055 4.556 0.001 0.000 0.335 35 H C -1.278 173.748 175.328 -0.504 0.000 1.136 35 H CA 0.314 56.112 56.048 -0.417 0.000 1.264 35 H CB 1.241 30.611 29.762 -0.652 0.000 1.486 35 H HN 0.579 nan 8.280 nan 0.000 0.517 36 W N 1.911 123.051 121.300 -0.266 0.000 2.702 36 W HA 0.573 5.234 4.660 0.002 0.000 0.331 36 W C -1.135 175.306 176.519 -0.129 0.000 1.049 36 W CA -0.564 56.671 57.345 -0.183 0.000 1.230 36 W CB 1.487 30.834 29.460 -0.188 0.000 1.408 36 W HN 0.240 nan 8.180 nan 0.000 0.492 37 V N 3.153 123.248 119.914 0.301 0.000 2.735 37 V HA 0.471 4.592 4.120 0.002 0.000 0.310 37 V C -0.391 175.857 176.094 0.258 0.000 1.061 37 V CA -1.523 60.965 62.300 0.313 0.000 0.913 37 V CB 1.817 33.917 31.823 0.462 0.000 1.005 37 V HN 0.417 nan 8.190 nan 0.000 0.428 38 K N 3.048 123.495 120.400 0.079 0.000 2.207 38 K HA 0.676 4.997 4.320 0.002 0.000 0.255 38 K C -1.009 175.508 176.600 -0.138 0.000 0.941 38 K CA -0.602 55.599 56.287 -0.144 0.000 0.825 38 K CB 1.754 34.180 32.500 -0.124 0.000 1.119 38 K HN 0.780 nan 8.250 nan 0.000 0.430 39 Q N 3.904 123.560 119.800 -0.239 0.000 2.374 39 Q HA 0.227 4.568 4.340 0.002 0.000 0.250 39 Q C -1.380 174.522 176.000 -0.163 0.000 0.918 39 Q CA -0.605 55.106 55.803 -0.154 0.000 0.778 39 Q CB 1.398 30.093 28.738 -0.072 0.000 1.328 39 Q HN 0.580 nan 8.270 nan 0.000 0.445 40 R N 3.561 124.002 120.500 -0.098 0.000 2.641 40 R HA 0.156 4.497 4.340 0.002 0.000 0.269 40 R C -1.637 174.642 176.300 -0.034 0.000 1.074 40 R CA -1.362 54.701 56.100 -0.062 0.000 1.133 40 R CB 0.504 30.796 30.300 -0.014 0.000 1.029 40 R HN 0.481 nan 8.270 nan 0.000 0.488 41 P HA -0.240 nan 4.420 nan 0.000 0.219 41 P C -0.064 177.241 177.300 0.007 0.000 1.161 41 P CA 1.648 64.743 63.100 -0.009 0.000 0.909 41 P CB 0.270 31.968 31.700 -0.003 0.000 0.793 42 E N -1.884 118.328 120.200 0.019 0.000 2.789 42 E HA 0.168 4.519 4.350 0.002 0.000 0.208 42 E C 0.475 177.104 176.600 0.048 0.000 0.988 42 E CA -0.036 56.383 56.400 0.032 0.000 1.092 42 E CB 0.469 30.187 29.700 0.029 0.000 1.066 42 E HN 0.396 nan 8.360 nan 0.000 0.465 43 Q N -0.405 119.422 119.800 0.045 0.000 2.527 43 Q HA 0.573 4.914 4.340 0.002 0.000 0.220 43 Q C 0.342 176.392 176.000 0.083 0.000 1.014 43 Q CA -0.642 55.199 55.803 0.063 0.000 0.978 43 Q CB 1.451 30.215 28.738 0.044 0.000 1.245 43 Q HN 0.197 nan 8.270 nan 0.000 0.513 44 G N -0.200 108.650 108.800 0.083 0.000 2.511 44 G HA2 0.512 4.473 3.960 0.002 0.000 0.316 44 G HA3 0.512 4.473 3.960 0.002 0.000 0.316 44 G C -0.546 174.213 174.900 -0.236 0.000 1.210 44 G CA -0.675 44.443 45.100 0.031 0.000 0.969 44 G HN 0.414 nan 8.290 nan 0.000 0.492 45 L N -0.069 120.743 121.223 -0.684 0.000 2.439 45 L HA 0.330 4.671 4.340 0.002 0.000 0.269 45 L C 0.218 176.801 176.870 -0.478 0.000 1.179 45 L CA 0.273 54.575 54.840 -0.897 0.000 0.828 45 L CB 0.535 41.404 42.059 -1.984 0.000 1.106 45 L HN 0.477 nan 8.230 nan 0.000 0.467 46 E N 1.359 121.480 120.200 -0.131 0.000 2.263 46 E HA 0.147 4.498 4.350 0.002 0.000 0.268 46 E C -1.657 175.231 176.600 0.481 0.000 0.884 46 E CA -0.681 55.899 56.400 0.300 0.000 0.766 46 E CB 2.046 31.933 29.700 0.311 0.000 1.196 46 E HN 0.429 nan 8.360 nan 0.000 0.416 47 W N 5.181 126.788 121.300 0.512 0.000 2.311 47 W HA 0.285 4.946 4.660 0.001 0.000 0.310 47 W C -0.087 176.558 176.519 0.210 0.000 1.274 47 W CA -0.045 57.549 57.345 0.416 0.000 1.215 47 W CB 0.426 30.144 29.460 0.429 0.000 1.227 47 W HN 0.656 nan 8.180 nan 0.000 0.523 48 I N 4.222 124.570 120.570 -0.370 0.000 2.522 48 I HA 0.331 4.502 4.170 0.002 0.000 0.240 48 I C 1.429 177.076 176.117 -0.784 0.000 1.078 48 I CA 0.989 61.906 61.300 -0.639 0.000 1.422 48 I CB -0.359 37.258 38.000 -0.639 0.000 1.188 48 I HN 0.554 nan 8.210 nan 0.000 0.442 49 G N 0.043 108.088 108.800 -1.258 0.000 2.430 49 G HA2 0.551 4.512 3.960 0.002 0.000 0.300 49 G HA3 0.551 4.512 3.960 0.002 0.000 0.300 49 G C -1.749 172.553 174.900 -0.995 0.000 1.330 49 G CA -0.739 43.478 45.100 -1.472 0.000 0.813 49 G HN 0.217 nan 8.290 nan 0.000 0.487 50 R N -1.263 118.827 120.500 -0.683 0.000 2.836 50 R HA 0.878 5.219 4.340 0.002 0.000 0.269 50 R C -1.230 174.785 176.300 -0.475 0.000 1.010 50 R CA -0.956 54.841 56.100 -0.504 0.000 0.930 50 R CB 1.602 31.526 30.300 -0.628 0.000 1.218 50 R HN 0.941 nan 8.270 nan 0.000 0.473 51 I N 0.396 120.737 120.570 -0.382 0.000 2.730 51 I HA 0.435 4.606 4.170 0.002 0.000 0.298 51 I C -1.379 174.553 176.117 -0.308 0.000 1.089 51 I CA -0.869 60.247 61.300 -0.307 0.000 1.041 51 I CB 2.430 40.336 38.000 -0.156 0.000 1.235 51 I HN 0.836 nan 8.210 nan 0.000 0.423 52 D N 8.114 128.335 120.400 -0.299 0.000 2.454 52 D HA 0.386 5.027 4.640 0.002 0.000 0.225 52 D C -2.124 174.133 176.300 -0.071 0.000 1.081 52 D CA -2.475 51.414 54.000 -0.185 0.000 0.864 52 D CB 1.895 42.544 40.800 -0.250 0.000 1.040 52 D HN 0.218 nan 8.370 nan 0.000 0.517 53 P HA -0.032 nan 4.420 nan 0.000 0.222 53 P C 0.981 178.282 177.300 0.001 0.000 1.147 53 P CA 0.805 63.899 63.100 -0.011 0.000 0.790 53 P CB 0.288 31.987 31.700 -0.003 0.000 0.780 54 A N 0.835 123.664 122.820 0.015 0.000 1.930 54 A HA -0.175 4.146 4.320 0.002 0.000 0.217 54 A C 1.751 179.339 177.584 0.006 0.000 1.175 54 A CA 2.033 54.080 52.037 0.017 0.000 0.627 54 A CB -1.099 17.921 19.000 0.032 0.000 0.815 54 A HN 0.356 nan 8.150 nan 0.000 0.443 55 N N -3.621 115.077 118.700 -0.004 0.000 2.159 55 N HA 0.312 5.053 4.740 0.002 0.000 0.217 55 N C 0.895 176.391 175.510 -0.024 0.000 1.223 55 N CA 1.033 54.076 53.050 -0.011 0.000 0.896 55 N CB 0.150 38.632 38.487 -0.008 0.000 1.064 55 N HN 0.683 nan 8.380 nan 0.000 0.518 56 G N 0.009 108.787 108.800 -0.036 0.000 2.179 56 G HA2 -0.327 3.634 3.960 0.002 0.000 0.260 56 G HA3 -0.327 3.634 3.960 0.002 0.000 0.260 56 G C -0.513 174.344 174.900 -0.071 0.000 0.977 56 G CA 0.084 45.158 45.100 -0.043 0.000 0.641 56 G HN 0.453 nan 8.290 nan 0.000 0.533 57 N N 1.636 120.280 118.700 -0.093 0.000 2.458 57 N HA 0.440 5.181 4.740 0.002 0.000 0.258 57 N C 0.628 176.019 175.510 -0.198 0.000 1.219 57 N CA 1.285 54.263 53.050 -0.120 0.000 0.902 57 N CB 0.969 39.381 38.487 -0.125 0.000 1.076 57 N HN 0.724 nan 8.380 nan 0.000 0.455 58 T N -1.247 113.185 114.554 -0.202 0.000 2.916 58 T HA 0.586 4.937 4.350 0.002 0.000 0.292 58 T C -0.484 173.977 174.700 -0.398 0.000 1.055 58 T CA -1.006 60.876 62.100 -0.363 0.000 1.009 58 T CB 2.477 71.113 68.868 -0.387 0.000 1.118 58 T HN 0.118 nan 8.240 nan 0.000 0.497 59 K N 1.207 121.267 120.400 -0.566 0.000 2.482 59 K HA 0.505 4.826 4.320 0.002 0.000 0.251 59 K C -1.797 174.465 176.600 -0.564 0.000 0.936 59 K CA -0.539 55.540 56.287 -0.347 0.000 0.791 59 K CB 2.353 34.797 32.500 -0.092 0.000 1.213 59 K HN 0.750 nan 8.250 nan 0.000 0.428 60 Y N -0.221 120.055 120.300 -0.041 0.000 2.633 60 Y HA 0.204 4.755 4.550 0.002 0.000 0.339 60 Y C 0.286 176.251 175.900 0.108 0.000 1.045 60 Y CA -0.916 57.124 58.100 -0.101 0.000 1.098 60 Y CB 1.126 39.561 38.460 -0.042 0.000 1.296 60 Y HN 0.460 nan 8.280 nan 0.000 0.494 61 D N 2.582 123.189 120.400 0.344 0.000 2.325 61 D HA 0.157 4.798 4.640 0.002 0.000 0.251 61 D C -1.930 174.559 176.300 0.315 0.000 1.196 61 D CA -2.071 52.185 54.000 0.427 0.000 0.866 61 D CB 1.558 42.684 40.800 0.543 0.000 1.101 61 D HN 0.184 nan 8.370 nan 0.000 0.476 62 P HA -0.223 nan 4.420 nan 0.000 0.218 62 P C 1.153 178.475 177.300 0.037 0.000 1.147 62 P CA 1.613 64.781 63.100 0.113 0.000 0.827 62 P CB 0.028 31.782 31.700 0.090 0.000 0.778 63 K N -1.281 119.115 120.400 -0.006 0.000 2.280 63 K HA -0.104 4.217 4.320 0.002 0.000 0.202 63 K C 1.353 177.742 176.600 -0.352 0.000 1.047 63 K CA 1.358 57.535 56.287 -0.184 0.000 0.942 63 K CB -0.732 31.615 32.500 -0.255 0.000 0.739 63 K HN 0.049 nan 8.250 nan 0.000 0.457 64 F N 1.292 121.233 119.950 -0.014 0.000 2.714 64 F HA 0.213 4.742 4.527 0.003 0.000 0.294 64 F C 0.811 176.481 175.800 -0.216 0.000 1.120 64 F CA -0.192 57.764 58.000 -0.072 0.000 1.398 64 F CB 0.075 39.062 39.000 -0.021 0.000 1.120 64 F HN 0.046 nan 8.300 nan 0.000 0.589 65 Q N 0.042 119.765 119.800 -0.129 0.000 2.289 65 Q HA 0.369 4.710 4.340 0.002 0.000 0.273 65 Q C 1.087 176.950 176.000 -0.228 0.000 1.029 65 Q CA 1.150 56.735 55.803 -0.364 0.000 0.896 65 Q CB 0.333 28.913 28.738 -0.264 0.000 1.182 65 Q HN 0.528 nan 8.270 nan 0.000 0.385 66 G N 3.559 112.211 108.800 -0.247 0.000 2.259 66 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 66 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 66 G C 0.819 175.642 174.900 -0.127 0.000 1.001 66 G CA 0.345 45.349 45.100 -0.159 0.000 0.627 66 G HN 0.598 nan 8.290 nan 0.000 0.501 67 K N 0.092 120.426 120.400 -0.110 0.000 2.306 67 K HA 0.652 4.973 4.320 0.002 0.000 0.200 67 K C 0.960 177.516 176.600 -0.074 0.000 1.083 67 K CA 0.917 57.167 56.287 -0.063 0.000 0.959 67 K CB 0.631 33.130 32.500 -0.002 0.000 0.994 67 K HN 0.603 nan 8.250 nan 0.000 0.492 68 A N 1.007 123.778 122.820 -0.082 0.000 2.330 68 A HA 0.535 4.856 4.320 0.002 0.000 0.313 68 A C -0.983 176.480 177.584 -0.202 0.000 1.124 68 A CA -0.485 51.468 52.037 -0.141 0.000 0.774 68 A CB 1.389 20.333 19.000 -0.093 0.000 1.198 68 A HN 0.023 nan 8.150 nan 0.000 0.465 69 T N 3.134 117.577 114.554 -0.184 0.000 2.809 69 T HA 0.515 4.866 4.350 0.002 0.000 0.284 69 T C -0.241 174.403 174.700 -0.095 0.000 0.992 69 T CA -0.006 62.036 62.100 -0.097 0.000 0.957 69 T CB 0.593 69.396 68.868 -0.109 0.000 0.942 69 T HN 0.466 nan 8.240 nan 0.000 0.439 70 I N 2.381 122.975 120.570 0.039 0.000 2.396 70 I HA 0.503 4.674 4.170 0.002 0.000 0.292 70 I C 0.704 176.828 176.117 0.011 0.000 0.999 70 I CA -0.209 61.054 61.300 -0.062 0.000 1.310 70 I CB 1.506 39.459 38.000 -0.078 0.000 1.404 70 I HN 0.467 nan 8.210 nan 0.000 0.496 71 T N 4.125 118.717 114.554 0.062 0.000 2.896 71 T HA 0.857 5.208 4.350 0.002 0.000 0.297 71 T C -1.445 173.366 174.700 0.185 0.000 1.108 71 T CA -0.545 61.618 62.100 0.105 0.000 1.004 71 T CB 1.815 70.727 68.868 0.073 0.000 1.159 71 T HN 0.720 nan 8.240 nan 0.000 0.499 72 A N 1.843 124.753 122.820 0.150 0.000 2.549 72 A HA 0.689 5.010 4.320 0.002 0.000 0.297 72 A C -1.863 175.789 177.584 0.114 0.000 1.061 72 A CA -0.573 51.533 52.037 0.115 0.000 0.690 72 A CB 1.871 20.893 19.000 0.036 0.000 1.287 72 A HN 0.654 nan 8.150 nan 0.000 0.402 73 D N 1.544 121.999 120.400 0.092 0.000 2.473 73 D HA 0.363 5.004 4.640 0.002 0.000 0.253 73 D C 1.234 177.543 176.300 0.015 0.000 1.233 73 D CA 0.444 54.494 54.000 0.084 0.000 0.908 73 D CB 1.661 42.554 40.800 0.155 0.000 1.170 73 D HN 0.553 nan 8.370 nan 0.000 0.558 74 T N -0.118 114.439 114.554 0.005 0.000 2.951 74 T HA -0.143 4.208 4.350 0.002 0.000 0.268 74 T C 1.815 176.502 174.700 -0.022 0.000 1.073 74 T CA 1.336 63.425 62.100 -0.018 0.000 1.134 74 T CB -0.020 68.841 68.868 -0.011 0.000 0.884 74 T HN 0.245 nan 8.240 nan 0.000 0.479 75 S N 0.960 116.656 115.700 -0.007 0.000 2.402 75 S HA -0.016 4.455 4.470 0.002 0.000 0.229 75 S C 2.173 176.762 174.600 -0.018 0.000 1.021 75 S CA 1.143 59.337 58.200 -0.010 0.000 0.974 75 S CB -0.752 62.448 63.200 0.000 0.000 0.800 75 S HN 0.430 nan 8.310 nan 0.000 0.484 76 S N 1.250 116.942 115.700 -0.014 0.000 2.575 76 S HA 0.288 4.759 4.470 0.002 0.000 0.215 76 S C 0.579 175.137 174.600 -0.070 0.000 0.966 76 S CA -0.041 58.144 58.200 -0.024 0.000 0.911 76 S CB -0.788 62.419 63.200 0.011 0.000 0.780 76 S HN 0.762 nan 8.310 nan 0.000 0.514 77 N N 1.109 119.758 118.700 -0.086 0.000 2.725 77 N HA -0.144 4.597 4.740 0.002 0.000 0.249 77 N C -1.220 174.183 175.510 -0.178 0.000 1.103 77 N CA 0.656 53.621 53.050 -0.141 0.000 0.707 77 N CB -0.675 37.710 38.487 -0.171 0.000 1.043 77 N HN 0.253 nan 8.380 nan 0.000 0.553 78 T N 0.187 114.633 114.554 -0.179 0.000 2.824 78 T HA 0.668 5.019 4.350 0.002 0.000 0.282 78 T C -0.205 174.268 174.700 -0.378 0.000 0.993 78 T CA -0.270 61.643 62.100 -0.312 0.000 0.967 78 T CB 1.971 70.610 68.868 -0.382 0.000 0.960 78 T HN 0.324 nan 8.240 nan 0.000 0.441 79 A N 2.848 125.467 122.820 -0.334 0.000 2.325 79 A HA 0.871 5.192 4.320 0.002 0.000 0.333 79 A C -1.478 176.048 177.584 -0.097 0.000 1.155 79 A CA -0.635 51.330 52.037 -0.119 0.000 0.814 79 A CB 0.668 19.685 19.000 0.028 0.000 1.206 79 A HN 0.802 nan 8.150 nan 0.000 0.482 80 Y N -0.201 120.252 120.300 0.254 0.000 2.602 80 Y HA 0.656 5.207 4.550 0.001 0.000 0.342 80 Y C -0.289 175.437 175.900 -0.291 0.000 1.029 80 Y CA -0.915 57.243 58.100 0.097 0.000 1.080 80 Y CB 2.103 40.549 38.460 -0.024 0.000 1.284 80 Y HN 0.554 nan 8.280 nan 0.000 0.485 81 L N 2.595 123.525 121.223 -0.489 0.000 2.406 81 L HA 0.434 4.775 4.340 0.002 0.000 0.270 81 L C -1.414 175.152 176.870 -0.507 0.000 0.982 81 L CA -0.685 53.626 54.840 -0.882 0.000 0.843 81 L CB 1.735 42.731 42.059 -1.773 0.000 1.225 81 L HN 0.740 nan 8.230 nan 0.000 0.412 82 Q N 4.358 123.940 119.800 -0.363 0.000 2.314 82 Q HA 0.487 4.828 4.340 0.002 0.000 0.259 82 Q C -1.829 174.009 176.000 -0.269 0.000 0.951 82 Q CA -0.250 55.390 55.803 -0.272 0.000 0.909 82 Q CB 1.451 30.070 28.738 -0.199 0.000 1.236 82 Q HN 0.515 nan 8.270 nan 0.000 0.444 83 L N 2.993 124.061 121.223 -0.258 0.000 2.341 83 L HA 0.587 4.928 4.340 0.002 0.000 0.278 83 L C -0.647 176.137 176.870 -0.143 0.000 1.005 83 L CA -0.245 54.467 54.840 -0.213 0.000 0.818 83 L CB 1.825 43.719 42.059 -0.276 0.000 1.259 83 L HN 0.723 nan 8.230 nan 0.000 0.418 84 S N 0.831 116.467 115.700 -0.107 0.000 2.578 84 S HA 0.429 4.900 4.470 0.002 0.000 0.301 84 S C 0.179 174.744 174.600 -0.058 0.000 1.091 84 S CA -0.430 57.720 58.200 -0.082 0.000 1.032 84 S CB 1.557 64.708 63.200 -0.083 0.000 1.064 84 S HN 0.643 nan 8.310 nan 0.000 0.508 85 S N 1.001 116.671 115.700 -0.050 0.000 3.477 85 S HA -0.161 4.310 4.470 0.002 0.000 0.371 85 S C 0.092 174.676 174.600 -0.025 0.000 0.965 85 S CA 0.100 58.278 58.200 -0.037 0.000 1.239 85 S CB -1.625 61.553 63.200 -0.036 0.000 0.918 85 S HN 0.570 nan 8.310 nan 0.000 0.498 86 L N 1.581 122.789 121.223 -0.024 0.000 2.490 86 L HA 0.244 4.585 4.340 0.002 0.000 0.274 86 L C 1.265 178.137 176.870 0.003 0.000 1.201 86 L CA 0.590 55.426 54.840 -0.007 0.000 0.869 86 L CB 0.377 42.429 42.059 -0.012 0.000 1.123 86 L HN 0.600 nan 8.230 nan 0.000 0.484 87 T N -1.777 112.787 114.554 0.018 0.000 2.858 87 T HA 0.198 4.549 4.350 0.002 0.000 0.285 87 T C 0.867 175.584 174.700 0.028 0.000 1.052 87 T CA -0.312 61.798 62.100 0.016 0.000 1.009 87 T CB 1.557 70.431 68.868 0.011 0.000 1.241 87 T HN 0.353 nan 8.240 nan 0.000 0.542 88 S N -0.440 115.273 115.700 0.022 0.000 2.374 88 S HA -0.145 4.326 4.470 0.002 0.000 0.227 88 S C 1.700 176.320 174.600 0.034 0.000 1.037 88 S CA 1.877 60.092 58.200 0.025 0.000 1.024 88 S CB -0.753 62.458 63.200 0.017 0.000 0.861 88 S HN 0.778 nan 8.310 nan 0.000 0.456 89 E N 0.063 120.285 120.200 0.036 0.000 2.472 89 E HA -0.079 4.272 4.350 0.002 0.000 0.200 89 E C 0.818 177.465 176.600 0.078 0.000 1.046 89 E CA 0.657 57.085 56.400 0.046 0.000 0.871 89 E CB 0.070 29.790 29.700 0.033 0.000 0.806 89 E HN 0.498 nan 8.360 nan 0.000 0.533 90 D N -0.109 120.348 120.400 0.096 0.000 2.350 90 D HA -0.017 4.624 4.640 0.002 0.000 0.213 90 D C 0.041 176.441 176.300 0.167 0.000 1.031 90 D CA 0.349 54.450 54.000 0.167 0.000 0.861 90 D CB 0.326 41.219 40.800 0.155 0.000 0.926 90 D HN -0.057 nan 8.370 nan 0.000 0.520 91 T N 1.769 116.378 114.554 0.091 0.000 2.765 91 T HA 0.392 4.743 4.350 0.002 0.000 0.284 91 T C 0.182 174.893 174.700 0.018 0.000 0.946 91 T CA 0.099 62.239 62.100 0.067 0.000 1.185 91 T CB 0.441 69.331 68.868 0.038 0.000 0.887 91 T HN 0.126 nan 8.240 nan 0.000 0.532 92 A N 3.531 126.341 122.820 -0.016 0.000 2.536 92 A HA 0.705 5.026 4.320 0.002 0.000 0.293 92 A C -1.204 176.220 177.584 -0.267 0.000 1.119 92 A CA -0.712 51.193 52.037 -0.220 0.000 0.654 92 A CB 1.021 19.712 19.000 -0.516 0.000 1.291 92 A HN 0.509 nan 8.150 nan 0.000 0.439 93 V N 0.794 120.482 119.914 -0.376 0.000 2.394 93 V HA 0.462 4.583 4.120 0.002 0.000 0.282 93 V C -1.410 174.345 176.094 -0.566 0.000 1.031 93 V CA -0.072 62.008 62.300 -0.366 0.000 0.881 93 V CB 0.791 32.379 31.823 -0.392 0.000 0.982 93 V HN 0.645 nan 8.190 nan 0.000 0.451 94 Y N 4.660 124.852 120.300 -0.181 0.000 2.356 94 Y HA 0.570 5.121 4.550 0.001 0.000 0.334 94 Y C -0.285 175.642 175.900 0.046 0.000 0.958 94 Y CA -0.578 57.515 58.100 -0.011 0.000 1.196 94 Y CB 0.976 39.491 38.460 0.092 0.000 1.137 94 Y HN 0.533 nan 8.280 nan 0.000 0.485 95 Y N 1.865 122.373 120.300 0.347 0.000 2.419 95 Y HA 0.527 5.078 4.550 0.001 0.000 0.328 95 Y C 0.576 176.449 175.900 -0.045 0.000 1.162 95 Y CA -1.321 56.922 58.100 0.238 0.000 1.174 95 Y CB 1.010 39.705 38.460 0.391 0.000 1.228 95 Y HN 0.659 nan 8.280 nan 0.000 0.473 96 c N 0.547 118.966 118.600 -0.302 0.000 2.397 96 c HA 1.024 5.595 4.570 0.002 0.000 0.343 96 c C -0.092 173.688 174.090 -0.517 0.000 1.188 96 c CA -0.751 55.014 56.329 -0.939 0.000 1.992 96 c CB 0.333 41.938 42.510 -1.509 0.000 2.358 96 c HN 1.049 nan 8.230 nan 0.000 0.518 97 A N 2.094 124.508 122.820 -0.677 0.000 2.612 97 A HA 0.847 5.168 4.320 0.002 0.000 0.293 97 A C -1.103 176.124 177.584 -0.595 0.000 1.075 97 A CA -0.495 51.106 52.037 -0.726 0.000 0.680 97 A CB 1.385 19.490 19.000 -1.492 0.000 1.279 97 A HN 0.991 nan 8.150 nan 0.000 0.411 98 R N 1.330 121.615 120.500 -0.357 0.000 2.337 98 R HA 0.402 4.743 4.340 0.002 0.000 0.319 98 R C -1.947 174.321 176.300 -0.053 0.000 0.954 98 R CA -0.423 55.567 56.100 -0.183 0.000 0.840 98 R CB 0.472 30.672 30.300 -0.167 0.000 1.164 98 R HN 0.739 nan 8.270 nan 0.000 0.472 99 W N 4.129 125.340 121.300 -0.149 0.000 2.429 99 W HA 0.361 5.022 4.660 0.001 0.000 0.314 99 W C -0.078 176.286 176.519 -0.258 0.000 1.062 99 W CA -0.876 56.311 57.345 -0.263 0.000 1.211 99 W CB 1.537 30.724 29.460 -0.455 0.000 1.305 99 W HN 0.452 nan 8.180 nan 0.000 0.476 100 D N 1.812 122.233 120.400 0.036 0.000 2.886 100 D HA 0.189 4.830 4.640 0.002 0.000 0.216 100 D C -1.274 174.974 176.300 -0.086 0.000 1.256 100 D CA -1.021 52.918 54.000 -0.102 0.000 0.844 100 D CB 1.011 41.798 40.800 -0.021 0.000 1.669 100 D HN 0.319 nan 8.370 nan 0.000 0.513 101 W N 4.193 125.434 121.300 -0.099 0.000 2.550 101 W HA 0.044 4.705 4.660 0.002 0.000 0.339 101 W C 0.550 176.805 176.519 -0.440 0.000 1.174 101 W CA 0.283 57.380 57.345 -0.413 0.000 1.243 101 W CB -0.233 29.158 29.460 -0.114 0.000 1.172 101 W HN 0.447 nan 8.180 nan 0.000 0.566 102 Y N 0.812 120.510 120.300 -1.004 0.000 4.236 102 Y HA -0.313 4.238 4.550 0.002 0.000 0.220 102 Y C 0.609 176.193 175.900 -0.527 0.000 1.115 102 Y CA 0.806 58.469 58.100 -0.727 0.000 1.811 102 Y CB -2.440 35.700 38.460 -0.533 0.000 1.581 102 Y HN 0.453 nan 8.280 nan 0.000 0.643 103 F N -1.024 118.932 119.950 0.011 0.000 2.856 103 F HA 0.254 4.782 4.527 0.001 0.000 0.333 103 F C 0.432 176.270 175.800 0.062 0.000 1.200 103 F CA -1.287 56.733 58.000 0.034 0.000 1.128 103 F CB 0.384 39.362 39.000 -0.036 0.000 1.172 103 F HN -0.208 nan 8.300 nan 0.000 0.511 104 D N 1.553 122.134 120.400 0.302 0.000 2.455 104 D HA 0.328 4.969 4.640 0.002 0.000 0.241 104 D C 0.008 176.495 176.300 0.312 0.000 1.138 104 D CA 0.878 55.078 54.000 0.333 0.000 0.877 104 D CB 1.593 42.626 40.800 0.390 0.000 1.187 104 D HN -0.122 nan 8.370 nan 0.000 0.451 105 V N 2.061 122.139 119.914 0.274 0.000 2.932 105 V HA 0.437 4.558 4.120 0.002 0.000 0.307 105 V C -0.987 175.268 176.094 0.267 0.000 1.147 105 V CA -0.987 61.482 62.300 0.281 0.000 0.951 105 V CB 1.872 33.806 31.823 0.185 0.000 1.031 105 V HN 0.498 nan 8.190 nan 0.000 0.426 106 W N 1.052 122.408 121.300 0.093 0.000 2.799 106 W HA 0.779 5.440 4.660 0.001 0.000 0.349 106 W C 0.668 177.212 176.519 0.042 0.000 1.100 106 W CA -0.356 57.010 57.345 0.035 0.000 1.174 106 W CB 1.762 31.192 29.460 -0.050 0.000 1.427 106 W HN 0.836 nan 8.180 nan 0.000 0.547 107 G N 0.741 109.717 108.800 0.293 0.000 2.621 107 G HA2 0.209 4.170 3.960 0.002 0.000 0.271 107 G HA3 0.209 4.170 3.960 0.002 0.000 0.271 107 G C 0.611 175.704 174.900 0.322 0.000 1.236 107 G CA -0.353 44.880 45.100 0.221 0.000 0.958 107 G HN 0.532 nan 8.290 nan 0.000 0.512 108 Q N -0.416 119.523 119.800 0.232 0.000 2.435 108 Q HA 0.245 4.586 4.340 0.002 0.000 0.207 108 Q C 0.845 177.012 176.000 0.279 0.000 0.956 108 Q CA 1.005 56.945 55.803 0.228 0.000 0.917 108 Q CB -0.163 28.652 28.738 0.129 0.000 0.997 108 Q HN 1.738 nan 8.270 nan 0.000 0.497 109 G N 0.325 109.257 108.800 0.219 0.000 2.663 109 G HA2 -0.107 3.854 3.960 0.002 0.000 0.686 109 G HA3 -0.107 3.854 3.960 0.002 0.000 0.686 109 G C -1.059 173.798 174.900 -0.071 0.000 1.246 109 G CA -0.242 44.758 45.100 -0.166 0.000 0.795 109 G HN 0.421 nan 8.290 nan 0.000 0.627 110 T N -0.024 114.487 114.554 -0.073 0.000 3.011 110 T HA 0.636 4.987 4.350 0.002 0.000 0.303 110 T C 0.235 174.971 174.700 0.061 0.000 0.997 110 T CA 0.540 62.659 62.100 0.031 0.000 1.007 110 T CB 1.075 69.997 68.868 0.089 0.000 1.017 110 T HN 1.134 nan 8.240 nan 0.000 0.443 111 T N 4.265 118.833 114.554 0.023 0.000 2.834 111 T HA 0.420 4.770 4.350 0.002 0.000 0.298 111 T C -0.089 174.661 174.700 0.084 0.000 0.966 111 T CA -0.215 61.903 62.100 0.030 0.000 1.141 111 T CB 0.572 69.443 68.868 0.005 0.000 0.905 111 T HN 0.515 nan 8.240 nan 0.000 0.535 112 V N 4.555 124.553 119.914 0.139 0.000 2.444 112 V HA 0.411 4.532 4.120 0.002 0.000 0.294 112 V C 0.098 176.250 176.094 0.096 0.000 1.022 112 V CA -0.672 61.708 62.300 0.133 0.000 0.850 112 V CB 2.078 34.026 31.823 0.208 0.000 0.992 112 V HN 0.980 nan 8.190 nan 0.000 0.426 113 T N 4.607 119.194 114.554 0.054 0.000 2.786 113 T HA 0.475 4.826 4.350 0.002 0.000 0.283 113 T C -0.358 174.361 174.700 0.031 0.000 0.992 113 T CA -0.399 61.724 62.100 0.039 0.000 0.954 113 T CB 1.578 70.461 68.868 0.024 0.000 0.934 113 T HN 0.276 nan 8.240 nan 0.000 0.440 114 V N 3.412 123.346 119.914 0.032 0.000 2.334 114 V HA 0.513 4.634 4.120 0.002 0.000 0.267 114 V C 0.239 176.343 176.094 0.016 0.000 1.040 114 V CA -0.336 61.978 62.300 0.023 0.000 0.866 114 V CB 1.112 32.953 31.823 0.029 0.000 1.019 114 V HN 0.904 nan 8.190 nan 0.000 0.468 115 S N 3.471 119.177 115.700 0.010 0.000 2.502 115 S HA 0.524 4.995 4.470 0.002 0.000 0.304 115 S C -0.310 174.293 174.600 0.005 0.000 1.097 115 S CA -0.354 57.851 58.200 0.008 0.000 1.045 115 S CB 1.659 64.864 63.200 0.008 0.000 1.019 115 S HN 0.653 nan 8.310 nan 0.000 0.481 116 S N 2.954 118.657 115.700 0.005 0.000 2.422 116 S HA 0.812 5.283 4.470 0.002 0.000 0.308 116 S C 0.106 174.707 174.600 0.003 0.000 1.097 116 S CA 0.000 58.202 58.200 0.003 0.000 1.099 116 S CB 0.386 63.588 63.200 0.003 0.000 0.976 116 S HN 1.048 nan 8.310 nan 0.000 0.471 202 I N 1.287 121.902 120.570 0.074 0.000 2.496 202 I HA 0.217 4.388 4.170 0.002 0.000 0.285 202 I C 0.842 177.002 176.117 0.071 0.000 1.080 202 I CA -0.149 61.189 61.300 0.062 0.000 1.404 202 I CB 0.602 38.628 38.000 0.044 0.000 1.403 202 I HN 0.342 nan 8.210 nan 0.000 0.539 203 E N 6.259 126.499 120.200 0.067 0.000 2.115 203 E HA 0.439 4.790 4.350 0.002 0.000 0.282 203 E C -1.094 175.547 176.600 0.067 0.000 0.987 203 E CA -0.289 56.156 56.400 0.074 0.000 0.797 203 E CB 0.735 30.475 29.700 0.067 0.000 1.086 203 E HN 0.410 nan 8.360 nan 0.000 0.397 204 L N 4.223 125.492 121.223 0.077 0.000 2.287 204 L HA 0.426 4.767 4.340 0.002 0.000 0.287 204 L C -0.351 176.573 176.870 0.091 0.000 1.022 204 L CA -0.597 54.283 54.840 0.066 0.000 0.814 204 L CB 1.743 43.825 42.059 0.038 0.000 1.217 204 L HN 0.486 nan 8.230 nan 0.000 0.420 205 T N 3.133 117.740 114.554 0.089 0.000 2.756 205 T HA 0.315 4.666 4.350 0.002 0.000 0.290 205 T C -0.221 174.547 174.700 0.113 0.000 0.985 205 T CA -0.525 61.633 62.100 0.096 0.000 0.955 205 T CB 1.206 70.122 68.868 0.081 0.000 0.930 205 T HN 0.443 nan 8.240 nan 0.000 0.451 206 Q N 2.056 121.930 119.800 0.123 0.000 2.290 206 Q HA 0.576 4.917 4.340 0.002 0.000 0.259 206 Q C -0.536 175.529 176.000 0.108 0.000 0.941 206 Q CA -0.540 55.351 55.803 0.146 0.000 0.912 206 Q CB 1.819 30.656 28.738 0.165 0.000 1.244 206 Q HN 0.486 nan 8.270 nan 0.000 0.441 207 S N 2.509 118.272 115.700 0.105 0.000 2.566 207 S HA 0.577 5.048 4.470 0.002 0.000 0.298 207 S C -2.446 172.178 174.600 0.041 0.000 1.083 207 S CA -1.376 56.860 58.200 0.060 0.000 0.978 207 S CB 1.440 64.669 63.200 0.048 0.000 1.073 207 S HN 0.455 nan 8.310 nan 0.000 0.491 208 P HA -0.021 nan 4.420 nan 0.000 0.267 208 P C 0.502 177.800 177.300 -0.004 0.000 1.175 208 P CA 0.297 63.393 63.100 -0.007 0.000 0.763 208 P CB 0.324 32.001 31.700 -0.039 0.000 0.795 209 S N 0.715 116.409 115.700 -0.008 0.000 2.383 209 S HA -0.012 4.459 4.470 0.002 0.000 0.227 209 S C 0.475 175.052 174.600 -0.038 0.000 1.026 209 S CA 1.132 59.328 58.200 -0.007 0.000 0.981 209 S CB -0.355 62.847 63.200 0.003 0.000 0.818 209 S HN 0.709 nan 8.310 nan 0.000 0.472 210 S N -0.164 115.491 115.700 -0.075 0.000 2.537 210 S HA 0.704 5.175 4.470 0.002 0.000 0.270 210 S C -0.905 173.562 174.600 -0.223 0.000 1.142 210 S CA -0.916 57.205 58.200 -0.132 0.000 0.870 210 S CB 1.815 64.936 63.200 -0.132 0.000 1.112 210 S HN 0.387 nan 8.310 nan 0.000 0.466 211 M N 1.870 121.301 119.600 -0.282 0.000 2.520 211 M HA 0.482 4.963 4.480 0.002 0.000 0.280 211 M C -2.357 173.720 176.300 -0.371 0.000 1.232 211 M CA -0.547 54.545 55.300 -0.346 0.000 0.892 211 M CB 2.027 34.533 32.600 -0.157 0.000 1.728 211 M HN 0.906 nan 8.290 nan 0.000 0.475 212 Y N 0.763 121.062 120.300 -0.001 0.000 2.330 212 Y HA 0.635 5.186 4.550 0.001 0.000 0.336 212 Y C 0.413 176.306 175.900 -0.011 0.000 1.036 212 Y CA -0.505 57.594 58.100 -0.002 0.000 1.125 212 Y CB 1.651 40.110 38.460 -0.002 0.000 1.194 212 Y HN 0.585 nan 8.280 nan 0.000 0.469 213 T N 0.829 115.462 114.554 0.132 0.000 2.887 213 T HA 0.723 5.074 4.350 0.002 0.000 0.292 213 T C -0.792 173.935 174.700 0.045 0.000 1.087 213 T CA -0.604 61.529 62.100 0.055 0.000 1.009 213 T CB 1.275 70.145 68.868 0.004 0.000 1.203 213 T HN 0.516 nan 8.240 nan 0.000 0.518 214 S N 1.865 117.574 115.700 0.014 0.000 2.503 214 S HA 0.424 4.895 4.470 0.002 0.000 0.301 214 S C 0.838 175.431 174.600 -0.012 0.000 1.087 214 S CA -0.735 57.468 58.200 0.005 0.000 1.042 214 S CB 1.263 64.463 63.200 0.001 0.000 1.043 214 S HN 0.731 nan 8.310 nan 0.000 0.489 215 L N 2.008 123.226 121.223 -0.009 0.000 2.647 215 L HA -0.246 4.095 4.340 0.002 0.000 0.214 215 L C 1.561 178.415 176.870 -0.026 0.000 1.112 215 L CA 2.206 57.037 54.840 -0.014 0.000 0.808 215 L CB -1.646 40.407 42.059 -0.010 0.000 0.882 215 L HN 0.926 nan 8.230 nan 0.000 0.446 216 G N -2.128 106.651 108.800 -0.035 0.000 4.417 216 G HA2 0.102 4.063 3.960 0.002 0.000 0.221 216 G HA3 0.102 4.063 3.960 0.002 0.000 0.221 216 G C 0.146 175.012 174.900 -0.056 0.000 1.003 216 G CA -0.020 45.052 45.100 -0.047 0.000 0.832 216 G HN 0.313 nan 8.290 nan 0.000 0.356 217 E N 0.721 120.888 120.200 -0.055 0.000 2.392 217 E HA 0.394 4.745 4.350 0.002 0.000 0.256 217 E C -0.134 176.416 176.600 -0.084 0.000 1.145 217 E CA -0.549 55.816 56.400 -0.058 0.000 0.929 217 E CB 0.734 30.407 29.700 -0.045 0.000 0.998 217 E HN 0.104 nan 8.360 nan 0.000 0.442 218 R N 1.966 122.417 120.500 -0.082 0.000 2.207 218 R HA 0.288 4.629 4.340 0.002 0.000 0.334 218 R C -1.284 174.949 176.300 -0.111 0.000 1.013 218 R CA -0.533 55.506 56.100 -0.102 0.000 0.858 218 R CB 0.957 31.205 30.300 -0.087 0.000 1.094 218 R HN 0.286 nan 8.270 nan 0.000 0.457 219 V N 3.094 122.919 119.914 -0.150 0.000 2.459 219 V HA 0.422 4.543 4.120 0.002 0.000 0.295 219 V C -0.089 175.893 176.094 -0.187 0.000 1.029 219 V CA -0.643 61.561 62.300 -0.160 0.000 0.874 219 V CB 1.989 33.698 31.823 -0.190 0.000 0.985 219 V HN 0.731 nan 8.190 nan 0.000 0.438 220 T N 5.835 120.293 114.554 -0.160 0.000 2.890 220 T HA 0.615 4.966 4.350 0.002 0.000 0.295 220 T C -0.443 174.165 174.700 -0.154 0.000 0.993 220 T CA -0.130 61.870 62.100 -0.168 0.000 0.979 220 T CB 1.005 69.801 68.868 -0.120 0.000 0.967 220 T HN 0.402 nan 8.240 nan 0.000 0.441 221 I N 3.158 123.601 120.570 -0.212 0.000 2.577 221 I HA 0.561 4.732 4.170 0.002 0.000 0.305 221 I C 0.720 176.806 176.117 -0.051 0.000 0.986 221 I CA -0.549 60.667 61.300 -0.140 0.000 1.189 221 I CB 1.973 39.843 38.000 -0.217 0.000 1.355 221 I HN 0.656 nan 8.210 nan 0.000 0.476 222 T N 1.263 115.878 114.554 0.101 0.000 2.930 222 T HA 0.546 4.897 4.350 0.002 0.000 0.290 222 T C -0.957 173.958 174.700 0.360 0.000 1.052 222 T CA -0.788 61.437 62.100 0.208 0.000 1.017 222 T CB 1.778 70.715 68.868 0.116 0.000 1.137 222 T HN 0.672 nan 8.240 nan 0.000 0.511 223 c N 2.020 120.852 118.600 0.386 0.000 2.505 223 c HA 0.661 5.232 4.570 0.002 0.000 0.342 223 c C -1.095 173.135 174.090 0.234 0.000 1.121 223 c CA -0.597 55.899 56.329 0.279 0.000 1.306 223 c CB -0.095 42.516 42.510 0.168 0.000 1.897 223 c HN 0.975 nan 8.230 nan 0.000 0.446 224 K N 4.403 124.896 120.400 0.155 0.000 2.323 224 K HA 0.767 5.088 4.320 0.002 0.000 0.259 224 K C -0.099 176.563 176.600 0.103 0.000 0.947 224 K CA -0.150 56.214 56.287 0.128 0.000 0.819 224 K CB 2.109 34.661 32.500 0.087 0.000 1.109 224 K HN 0.784 nan 8.250 nan 0.000 0.429 225 A N 1.148 124.034 122.820 0.110 0.000 2.616 225 A HA 0.578 4.899 4.320 0.002 0.000 0.253 225 A C -0.274 177.350 177.584 0.067 0.000 1.239 225 A CA -0.608 51.477 52.037 0.080 0.000 0.914 225 A CB 0.940 19.988 19.000 0.081 0.000 1.454 225 A HN 0.534 nan 8.150 nan 0.000 0.460 226 S N 0.670 116.404 115.700 0.057 0.000 2.457 226 S HA 0.404 4.875 4.470 0.002 0.000 0.237 226 S C -0.526 174.103 174.600 0.047 0.000 1.213 226 S CA -0.193 58.036 58.200 0.049 0.000 1.218 226 S CB 0.219 63.447 63.200 0.047 0.000 0.922 226 S HN 0.614 nan 8.310 nan 0.000 0.488 227 Q N 1.457 121.289 119.800 0.054 0.000 2.264 227 Q HA -0.115 4.226 4.340 0.002 0.000 0.291 227 Q C -0.672 175.365 176.000 0.061 0.000 1.246 227 Q CA 0.062 55.898 55.803 0.055 0.000 0.633 227 Q CB -1.694 27.070 28.738 0.043 0.000 0.962 227 Q HN 0.461 nan 8.270 nan 0.000 0.338 228 D N 1.110 121.557 120.400 0.077 0.000 2.411 228 D HA 0.053 4.694 4.640 0.002 0.000 0.226 228 D C 1.375 177.707 176.300 0.054 0.000 0.988 228 D CA 1.089 55.115 54.000 0.044 0.000 0.938 228 D CB -0.060 40.753 40.800 0.022 0.000 0.883 228 D HN 0.624 nan 8.370 nan 0.000 0.525 229 I N -0.394 120.217 120.570 0.069 0.000 9.325 229 I HA -0.366 3.805 4.170 0.002 0.000 0.143 229 I C -0.878 175.223 176.117 -0.026 0.000 1.861 229 I CA 0.284 61.630 61.300 0.076 0.000 2.056 229 I CB -0.057 38.043 38.000 0.166 0.000 3.975 229 I HN 0.046 nan 8.210 nan 0.000 0.177 230 N N 2.677 121.310 118.700 -0.112 0.000 2.420 230 N HA 0.333 5.074 4.740 0.002 0.000 0.262 230 N C -0.086 175.084 175.510 -0.565 0.000 1.144 230 N CA 0.529 53.445 53.050 -0.224 0.000 0.952 230 N CB 0.749 39.154 38.487 -0.137 0.000 1.081 230 N HN 0.689 nan 8.380 nan 0.000 0.480 231 S N 0.565 116.054 115.700 -0.352 0.000 3.462 231 S HA -0.236 4.235 4.470 0.002 0.000 0.370 231 S C -0.391 173.851 174.600 -0.597 0.000 1.028 231 S CA 0.564 58.462 58.200 -0.503 0.000 1.119 231 S CB -1.811 60.777 63.200 -1.020 0.000 0.906 231 S HN 0.495 nan 8.310 nan 0.000 0.471 232 Y N 0.579 120.726 120.300 -0.255 0.000 2.667 232 Y HA 0.602 5.152 4.550 0.001 0.000 0.340 232 Y C 0.200 175.697 175.900 -0.673 0.000 1.303 232 Y CA -0.921 56.869 58.100 -0.517 0.000 1.769 232 Y CB 0.183 38.225 38.460 -0.696 0.000 1.804 232 Y HN 0.441 nan 8.280 nan 0.000 0.451 233 L N 2.041 123.075 121.223 -0.314 0.000 2.438 233 L HA 0.601 4.942 4.340 0.002 0.000 0.270 233 L C -0.923 175.722 176.870 -0.375 0.000 0.972 233 L CA -0.730 53.837 54.840 -0.455 0.000 0.831 233 L CB 1.465 43.014 42.059 -0.849 0.000 1.273 233 L HN 0.234 nan 8.230 nan 0.000 0.405 234 R N 3.204 123.381 120.500 -0.539 0.000 2.540 234 R HA 0.460 4.801 4.340 0.002 0.000 0.287 234 R C -1.667 174.135 176.300 -0.831 0.000 0.980 234 R CA -0.381 55.274 56.100 -0.741 0.000 0.966 234 R CB 1.365 30.956 30.300 -1.182 0.000 1.106 234 R HN 0.596 nan 8.270 nan 0.000 0.480 235 W N 2.535 123.489 121.300 -0.576 0.000 2.429 235 W HA 0.370 5.031 4.660 0.002 0.000 0.314 235 W C -0.771 175.474 176.519 -0.456 0.000 1.062 235 W CA -0.316 56.826 57.345 -0.338 0.000 1.211 235 W CB 0.952 30.322 29.460 -0.149 0.000 1.305 235 W HN 0.344 nan 8.180 nan 0.000 0.476 236 F N 1.842 121.892 119.950 0.167 0.000 2.492 236 F HA 0.385 4.912 4.527 0.002 0.000 0.327 236 F C 0.131 175.949 175.800 0.030 0.000 1.079 236 F CA -1.279 56.738 58.000 0.029 0.000 0.967 236 F CB 1.925 40.943 39.000 0.030 0.000 1.169 236 F HN 0.159 nan 8.300 nan 0.000 0.472 237 Q N 2.813 122.632 119.800 0.032 0.000 2.325 237 Q HA 0.361 4.702 4.340 0.002 0.000 0.270 237 Q C -1.516 174.326 176.000 -0.263 0.000 1.020 237 Q CA -0.682 54.928 55.803 -0.321 0.000 0.785 237 Q CB 1.786 30.285 28.738 -0.399 0.000 1.259 237 Q HN 0.778 nan 8.270 nan 0.000 0.452 238 Q N 3.115 122.755 119.800 -0.267 0.000 2.331 238 Q HA 0.381 4.722 4.340 0.002 0.000 0.267 238 Q C -1.458 174.439 176.000 -0.172 0.000 1.006 238 Q CA -0.689 54.993 55.803 -0.202 0.000 0.818 238 Q CB 1.336 30.020 28.738 -0.089 0.000 1.276 238 Q HN 0.443 nan 8.270 nan 0.000 0.450 239 K N 3.475 123.795 120.400 -0.134 0.000 2.123 239 K HA 0.502 4.823 4.320 0.002 0.000 0.248 239 K C -2.576 173.995 176.600 -0.049 0.000 0.969 239 K CA -2.008 54.229 56.287 -0.083 0.000 0.882 239 K CB 0.479 32.944 32.500 -0.058 0.000 1.080 239 K HN 0.373 nan 8.250 nan 0.000 0.441 240 P HA -0.012 nan 4.420 nan 0.000 0.261 240 P C 0.513 177.811 177.300 -0.003 0.000 1.183 240 P CA 0.944 64.040 63.100 -0.007 0.000 0.761 240 P CB 0.301 32.002 31.700 0.002 0.000 0.785 241 G N 1.352 110.156 108.800 0.006 0.000 2.168 241 G HA2 -0.228 3.733 3.960 0.002 0.000 0.263 241 G HA3 -0.228 3.733 3.960 0.002 0.000 0.263 241 G C 0.093 175.005 174.900 0.020 0.000 0.977 241 G CA 0.152 45.261 45.100 0.016 0.000 0.659 241 G HN 0.526 nan 8.290 nan 0.000 0.533 242 K N 0.493 120.889 120.400 -0.006 0.000 2.295 242 K HA 0.695 5.016 4.320 0.002 0.000 0.239 242 K C 0.607 177.152 176.600 -0.091 0.000 0.991 242 K CA -0.078 56.192 56.287 -0.028 0.000 0.845 242 K CB 1.485 33.951 32.500 -0.056 0.000 1.197 242 K HN 0.554 nan 8.250 nan 0.000 0.441 243 S N 0.746 116.360 115.700 -0.143 0.000 2.585 243 S HA 0.346 4.817 4.470 0.002 0.000 0.273 243 S C -2.340 171.860 174.600 -0.668 0.000 1.339 243 S CA -0.900 56.993 58.200 -0.512 0.000 1.028 243 S CB 0.081 63.027 63.200 -0.423 0.000 0.906 243 S HN 0.235 nan 8.310 nan 0.000 0.528 244 P HA 0.276 nan 4.420 nan 0.000 0.271 244 P C -0.768 176.145 177.300 -0.646 0.000 1.218 244 P CA -0.418 62.150 63.100 -0.888 0.000 0.780 244 P CB 0.316 31.279 31.700 -1.228 0.000 0.901 245 K N 0.264 120.521 120.400 -0.238 0.000 2.203 245 K HA 0.574 4.895 4.320 0.002 0.000 0.251 245 K C -0.847 175.803 176.600 0.083 0.000 0.944 245 K CA -0.569 55.681 56.287 -0.063 0.000 0.829 245 K CB 0.736 33.186 32.500 -0.084 0.000 1.125 245 K HN 0.191 nan 8.250 nan 0.000 0.430 246 T N 3.923 118.523 114.554 0.078 0.000 2.780 246 T HA 0.224 4.575 4.350 0.002 0.000 0.294 246 T C 0.829 175.383 174.700 -0.242 0.000 0.949 246 T CA -0.571 61.414 62.100 -0.191 0.000 1.074 246 T CB 0.576 69.151 68.868 -0.488 0.000 0.910 246 T HN 0.589 nan 8.240 nan 0.000 0.501 247 L N 2.445 123.503 121.223 -0.275 0.000 2.388 247 L HA 0.454 4.795 4.340 0.002 0.000 0.209 247 L C 0.308 177.074 176.870 -0.175 0.000 1.061 247 L CA 0.518 55.216 54.840 -0.237 0.000 0.834 247 L CB 0.220 42.108 42.059 -0.285 0.000 1.029 247 L HN 0.511 nan 8.230 nan 0.000 0.473 248 I N -1.429 119.015 120.570 -0.211 0.000 2.582 248 I HA 0.310 4.481 4.170 0.002 0.000 0.292 248 I C -1.381 174.577 176.117 -0.265 0.000 1.066 248 I CA -0.550 60.699 61.300 -0.084 0.000 1.053 248 I CB 2.393 40.468 38.000 0.125 0.000 1.241 248 I HN -0.199 nan 8.210 nan 0.000 0.421 249 Y N 4.364 124.657 120.300 -0.012 0.000 2.468 249 Y HA 0.322 4.873 4.550 0.002 0.000 0.342 249 Y C -0.109 175.962 175.900 0.285 0.000 1.021 249 Y CA -0.708 57.417 58.100 0.041 0.000 1.079 249 Y CB 1.092 39.464 38.460 -0.148 0.000 1.226 249 Y HN 0.461 nan 8.280 nan 0.000 0.460 250 Y N 2.288 122.865 120.300 0.460 0.000 3.305 250 Y HA -0.322 4.229 4.550 0.002 0.000 0.212 250 Y C 1.008 176.992 175.900 0.140 0.000 1.248 250 Y CA 0.818 59.108 58.100 0.317 0.000 1.359 250 Y CB -1.357 37.198 38.460 0.158 0.000 1.407 250 Y HN 0.942 nan 8.280 nan 0.000 0.572 251 A N -1.638 121.197 122.820 0.025 0.000 3.292 251 A HA -0.404 3.917 4.320 0.002 0.000 0.241 251 A C 1.870 179.544 177.584 0.150 0.000 0.569 251 A CA 3.358 55.420 52.037 0.042 0.000 1.149 251 A CB -2.163 16.822 19.000 -0.025 0.000 1.321 251 A HN 1.824 nan 8.150 nan 0.000 0.679 252 T N -3.792 110.833 114.554 0.118 0.000 3.087 252 T HA 0.572 4.923 4.350 0.002 0.000 0.283 252 T C 0.298 175.085 174.700 0.146 0.000 0.956 252 T CA 1.249 63.419 62.100 0.117 0.000 0.894 252 T CB 0.161 69.070 68.868 0.069 0.000 1.160 252 T HN 1.626 nan 8.240 nan 0.000 0.532 253 S N 1.500 117.328 115.700 0.213 0.000 2.462 253 S HA 0.658 5.129 4.470 0.002 0.000 0.294 253 S C -0.088 174.672 174.600 0.267 0.000 1.144 253 S CA -0.807 57.545 58.200 0.254 0.000 1.088 253 S CB 0.289 63.698 63.200 0.349 0.000 1.009 253 S HN 0.455 nan 8.310 nan 0.000 0.484 254 L N 4.221 125.579 121.223 0.224 0.000 2.380 254 L HA 0.401 4.742 4.340 0.002 0.000 0.273 254 L C 1.064 178.112 176.870 0.297 0.000 1.138 254 L CA -0.628 54.328 54.840 0.194 0.000 0.832 254 L CB 0.784 42.926 42.059 0.139 0.000 1.124 254 L HN 0.861 nan 8.230 nan 0.000 0.454 255 A N 3.055 126.019 122.820 0.240 0.000 2.386 255 A HA 0.066 4.387 4.320 0.002 0.000 0.246 255 A C -0.138 177.592 177.584 0.244 0.000 1.089 255 A CA -0.453 51.783 52.037 0.333 0.000 0.790 255 A CB 0.092 19.186 19.000 0.157 0.000 1.042 255 A HN 0.692 nan 8.150 nan 0.000 0.497 256 D N -0.051 120.492 120.400 0.238 0.000 2.383 256 D HA 0.405 5.046 4.640 0.002 0.000 0.252 256 D C 1.211 177.555 176.300 0.074 0.000 1.166 256 D CA 1.859 55.924 54.000 0.108 0.000 0.879 256 D CB 0.953 41.778 40.800 0.042 0.000 1.164 256 D HN 1.035 nan 8.370 nan 0.000 0.462 257 G N 1.708 110.542 108.800 0.058 0.000 2.194 257 G HA2 -0.253 3.708 3.960 0.002 0.000 0.236 257 G HA3 -0.253 3.708 3.960 0.002 0.000 0.236 257 G C 0.400 175.333 174.900 0.055 0.000 0.987 257 G CA -0.020 45.110 45.100 0.049 0.000 0.635 257 G HN 0.514 nan 8.290 nan 0.000 0.520 258 V N 3.440 123.389 119.914 0.059 0.000 2.555 258 V HA 0.397 4.518 4.120 0.002 0.000 0.286 258 V C -0.970 175.197 176.094 0.122 0.000 1.044 258 V CA -1.060 61.274 62.300 0.056 0.000 1.026 258 V CB 0.986 32.805 31.823 -0.007 0.000 0.981 258 V HN 0.251 nan 8.190 nan 0.000 0.480 259 P HA 0.074 nan 4.420 nan 0.000 0.266 259 P C 0.890 178.310 177.300 0.199 0.000 1.193 259 P CA 0.136 63.353 63.100 0.195 0.000 0.770 259 P CB 0.437 32.276 31.700 0.231 0.000 0.836 260 S N 2.223 117.987 115.700 0.106 0.000 2.402 260 S HA -0.210 4.261 4.470 0.002 0.000 0.233 260 S C 1.644 176.271 174.600 0.045 0.000 1.030 260 S CA 1.149 59.391 58.200 0.070 0.000 1.003 260 S CB -0.459 62.760 63.200 0.031 0.000 0.813 260 S HN 0.519 nan 8.310 nan 0.000 0.477 261 R N 0.144 120.642 120.500 -0.003 0.000 2.139 261 R HA -0.049 4.291 4.340 0.002 0.000 0.243 261 R C 0.011 176.183 176.300 -0.214 0.000 1.145 261 R CA 0.763 56.780 56.100 -0.138 0.000 0.976 261 R CB -0.516 29.633 30.300 -0.251 0.000 0.866 261 R HN 0.360 nan 8.270 nan 0.000 0.449 262 F N 0.902 120.823 119.950 -0.048 0.000 2.375 262 F HA 0.184 4.712 4.527 0.001 0.000 0.333 262 F C 0.716 176.471 175.800 -0.075 0.000 1.104 262 F CA -0.163 57.790 58.000 -0.078 0.000 1.149 262 F CB 1.448 40.416 39.000 -0.052 0.000 1.190 262 F HN -0.062 nan 8.300 nan 0.000 0.533 263 S N 0.235 115.987 115.700 0.085 0.000 2.552 263 S HA 0.816 5.287 4.470 0.002 0.000 0.272 263 S C -0.847 173.723 174.600 -0.051 0.000 1.150 263 S CA -0.937 57.275 58.200 0.021 0.000 0.849 263 S CB 1.382 64.581 63.200 -0.001 0.000 1.113 263 S HN 0.966 nan 8.310 nan 0.000 0.458 264 G N 0.086 108.877 108.800 -0.014 0.000 2.519 264 G HA2 0.731 4.691 3.960 0.002 0.000 0.307 264 G HA3 0.731 4.691 3.960 0.002 0.000 0.307 264 G C -1.134 173.792 174.900 0.043 0.000 1.266 264 G CA -0.738 44.356 45.100 -0.011 0.000 0.970 264 G HN 0.834 nan 8.290 nan 0.000 0.481 265 S N -1.514 114.228 115.700 0.071 0.000 2.607 265 S HA 0.956 5.426 4.470 0.002 0.000 0.273 265 S C 0.093 174.731 174.600 0.063 0.000 1.148 265 S CA 0.289 58.518 58.200 0.048 0.000 0.833 265 S CB 1.874 65.068 63.200 -0.010 0.000 1.130 265 S HN 2.291 nan 8.310 nan 0.000 0.470 266 G N 0.976 109.742 108.800 -0.056 0.000 2.541 266 G HA2 0.349 4.310 3.960 0.002 0.000 0.686 266 G HA3 0.349 4.310 3.960 0.002 0.000 0.686 266 G C -0.711 174.004 174.900 -0.308 0.000 1.286 266 G CA -0.180 44.760 45.100 -0.267 0.000 0.894 266 G HN 1.740 nan 8.290 nan 0.000 0.575 267 S N -1.013 114.385 115.700 -0.504 0.000 2.615 267 S HA 1.033 5.504 4.470 0.002 0.000 0.269 267 S C 0.990 175.369 174.600 -0.368 0.000 1.161 267 S CA 0.711 58.730 58.200 -0.302 0.000 0.817 267 S CB 1.358 64.461 63.200 -0.162 0.000 1.131 267 S HN 3.190 nan 8.310 nan 0.000 0.467 268 G N 1.474 110.203 108.800 -0.118 0.000 2.552 268 G HA2 -0.264 3.697 3.960 0.002 0.000 0.267 268 G HA3 -0.264 3.697 3.960 0.002 0.000 0.267 268 G C 0.302 175.196 174.900 -0.009 0.000 1.174 268 G CA 0.611 45.663 45.100 -0.080 0.000 0.955 268 G HN 0.919 nan 8.290 nan 0.000 0.546 269 Q N 0.473 120.231 119.800 -0.070 0.000 2.317 269 Q HA 0.225 4.566 4.340 0.002 0.000 0.220 269 Q C -0.467 175.525 176.000 -0.014 0.000 0.873 269 Q CA 0.266 56.098 55.803 0.047 0.000 0.936 269 Q CB 0.784 29.538 28.738 0.028 0.000 1.105 269 Q HN 0.506 nan 8.270 nan 0.000 0.520 270 D N 0.194 120.402 120.400 -0.320 0.000 2.440 270 D HA 0.267 4.908 4.640 0.002 0.000 0.239 270 D C -1.120 174.878 176.300 -0.504 0.000 1.084 270 D CA -0.095 53.751 54.000 -0.256 0.000 0.843 270 D CB 0.977 41.677 40.800 -0.167 0.000 1.097 270 D HN -0.002 nan 8.370 nan 0.000 0.531 271 Y N 0.157 120.502 120.300 0.076 0.000 2.570 271 Y HA 0.452 5.003 4.550 0.001 0.000 0.345 271 Y C 0.572 176.612 175.900 0.233 0.000 1.014 271 Y CA -0.783 57.406 58.100 0.148 0.000 1.063 271 Y CB 2.155 40.733 38.460 0.197 0.000 1.272 271 Y HN 0.239 nan 8.280 nan 0.000 0.477 272 S N 2.184 118.092 115.700 0.346 0.000 2.579 272 S HA 0.759 5.230 4.470 0.002 0.000 0.272 272 S C -2.265 172.225 174.600 -0.183 0.000 1.141 272 S CA -0.785 57.479 58.200 0.106 0.000 0.843 272 S CB 2.126 65.327 63.200 0.002 0.000 1.122 272 S HN 0.630 nan 8.310 nan 0.000 0.468 273 L N 2.723 123.606 121.223 -0.568 0.000 2.381 273 L HA 0.805 5.146 4.340 0.002 0.000 0.274 273 L C -0.609 175.990 176.870 -0.453 0.000 0.988 273 L CA 0.095 54.445 54.840 -0.816 0.000 0.824 273 L CB 1.206 42.327 42.059 -1.562 0.000 1.263 273 L HN 1.187 nan 8.230 nan 0.000 0.410 274 T N 3.265 117.640 114.554 -0.300 0.000 2.841 274 T HA 0.760 5.111 4.350 0.002 0.000 0.283 274 T C -0.229 174.327 174.700 -0.240 0.000 1.000 274 T CA -0.579 61.379 62.100 -0.237 0.000 0.977 274 T CB 1.499 70.267 68.868 -0.166 0.000 0.979 274 T HN 0.476 nan 8.240 nan 0.000 0.446 275 I N 3.421 123.810 120.570 -0.301 0.000 2.389 275 I HA 0.314 4.485 4.170 0.002 0.000 0.288 275 I C 1.360 177.301 176.117 -0.293 0.000 0.999 275 I CA -0.830 60.213 61.300 -0.428 0.000 1.129 275 I CB 1.991 39.654 38.000 -0.562 0.000 1.288 275 I HN 0.981 nan 8.210 nan 0.000 0.444 276 S N 4.355 119.903 115.700 -0.253 0.000 2.211 276 S HA -0.007 4.464 4.470 0.002 0.000 0.158 276 S C 0.890 175.388 174.600 -0.169 0.000 1.361 276 S CA 0.373 58.471 58.200 -0.170 0.000 2.285 276 S CB -0.515 62.609 63.200 -0.127 0.000 0.432 276 S HN 0.684 nan 8.310 nan 0.000 0.351 277 S N 2.383 117.999 115.700 -0.141 0.000 2.519 277 S HA 0.205 4.676 4.470 0.002 0.000 0.310 277 S C -0.101 174.410 174.600 -0.149 0.000 1.201 277 S CA -0.641 57.487 58.200 -0.121 0.000 1.179 277 S CB -1.043 62.104 63.200 -0.089 0.000 1.104 277 S HN 0.667 nan 8.310 nan 0.000 0.527 278 L N 3.596 124.732 121.223 -0.144 0.000 2.660 278 L HA 0.070 4.411 4.340 0.002 0.000 0.272 278 L C 0.275 177.088 176.870 -0.095 0.000 1.194 278 L CA 0.680 55.435 54.840 -0.142 0.000 0.945 278 L CB 0.017 42.017 42.059 -0.099 0.000 1.212 278 L HN 0.706 nan 8.230 nan 0.000 0.490 279 E N 2.533 122.676 120.200 -0.094 0.000 2.280 279 E HA 0.173 4.524 4.350 0.002 0.000 0.261 279 E C 0.627 177.226 176.600 -0.002 0.000 1.088 279 E CA -0.231 56.145 56.400 -0.041 0.000 0.915 279 E CB 1.152 30.836 29.700 -0.028 0.000 1.141 279 E HN 0.562 nan 8.360 nan 0.000 0.433 280 S N 0.182 115.889 115.700 0.012 0.000 2.515 280 S HA -0.140 4.331 4.470 0.002 0.000 0.231 280 S C 1.256 175.884 174.600 0.046 0.000 0.987 280 S CA 1.132 59.347 58.200 0.026 0.000 0.936 280 S CB -0.141 63.072 63.200 0.020 0.000 0.766 280 S HN 0.581 nan 8.310 nan 0.000 0.528 281 D N 0.898 121.334 120.400 0.060 0.000 2.347 281 D HA -0.024 4.617 4.640 0.002 0.000 0.213 281 D C 0.907 177.284 176.300 0.128 0.000 0.985 281 D CA 0.689 54.739 54.000 0.082 0.000 0.879 281 D CB -0.141 40.710 40.800 0.085 0.000 0.919 281 D HN 0.272 nan 8.370 nan 0.000 0.526 282 D N -0.405 120.086 120.400 0.151 0.000 2.355 282 D HA -0.041 4.600 4.640 0.002 0.000 0.218 282 D C 0.533 176.977 176.300 0.240 0.000 1.004 282 D CA 0.393 54.545 54.000 0.253 0.000 0.880 282 D CB -0.416 40.479 40.800 0.157 0.000 0.911 282 D HN 0.182 nan 8.370 nan 0.000 0.528 283 T N 0.712 115.349 114.554 0.138 0.000 2.769 283 T HA 0.355 4.705 4.350 0.002 0.000 0.293 283 T C 0.232 174.977 174.700 0.076 0.000 0.931 283 T CA 0.168 62.336 62.100 0.114 0.000 1.139 283 T CB 0.158 69.070 68.868 0.074 0.000 0.881 283 T HN 0.251 nan 8.240 nan 0.000 0.532 284 T N 1.176 115.769 114.554 0.065 0.000 2.669 284 T HA 0.321 4.672 4.350 0.002 0.000 0.283 284 T C -0.808 173.833 174.700 -0.098 0.000 1.967 284 T CA -0.998 61.059 62.100 -0.073 0.000 0.941 284 T CB 0.671 69.379 68.868 -0.266 0.000 2.124 284 T HN 0.475 nan 8.240 nan 0.000 0.439 285 T N 1.515 115.925 114.554 -0.240 0.000 2.770 285 T HA 0.635 4.986 4.350 0.002 0.000 0.283 285 T C -1.501 172.952 174.700 -0.411 0.000 0.988 285 T CA -0.334 61.617 62.100 -0.249 0.000 0.957 285 T CB 0.183 68.911 68.868 -0.233 0.000 0.930 285 T HN 0.458 nan 8.240 nan 0.000 0.443 286 Y N 2.445 122.636 120.300 -0.182 0.000 2.330 286 Y HA 0.535 5.086 4.550 0.001 0.000 0.336 286 Y C -0.348 175.540 175.900 -0.020 0.000 1.036 286 Y CA -0.868 57.236 58.100 0.006 0.000 1.125 286 Y CB 0.843 39.374 38.460 0.120 0.000 1.194 286 Y HN 0.574 nan 8.280 nan 0.000 0.469 287 Y N 1.442 121.991 120.300 0.415 0.000 2.462 287 Y HA 0.562 5.113 4.550 0.001 0.000 0.346 287 Y C -0.090 175.931 175.900 0.202 0.000 0.976 287 Y CA -1.481 56.824 58.100 0.342 0.000 1.044 287 Y CB 1.384 40.027 38.460 0.306 0.000 1.230 287 Y HN 0.684 nan 8.280 nan 0.000 0.455 288 c N 2.292 120.912 118.600 0.034 0.000 2.365 288 c HA 0.898 5.469 4.570 0.002 0.000 0.349 288 c C -0.676 173.273 174.090 -0.234 0.000 1.191 288 c CA -1.046 54.903 56.329 -0.633 0.000 2.114 288 c CB 0.656 42.446 42.510 -1.200 0.000 2.367 288 c HN 0.801 nan 8.230 nan 0.000 0.530 289 L N 2.689 123.651 121.223 -0.434 0.000 2.438 289 L HA 0.610 4.951 4.340 0.002 0.000 0.270 289 L C -0.558 176.027 176.870 -0.476 0.000 0.972 289 L CA -0.242 54.305 54.840 -0.488 0.000 0.831 289 L CB 1.907 43.592 42.059 -0.623 0.000 1.273 289 L HN 0.966 nan 8.230 nan 0.000 0.405 290 Q N 3.202 122.764 119.800 -0.397 0.000 2.257 290 Q HA 0.455 4.796 4.340 0.002 0.000 0.255 290 Q C -0.526 175.255 176.000 -0.366 0.000 0.920 290 Q CA 0.115 55.714 55.803 -0.341 0.000 0.927 290 Q CB 1.035 29.633 28.738 -0.233 0.000 1.229 290 Q HN 0.731 nan 8.270 nan 0.000 0.433 291 H N 1.654 120.419 119.070 -0.510 0.000 2.549 291 H HA 0.360 4.917 4.556 0.001 0.000 0.253 291 H C 0.136 175.220 175.328 -0.407 0.000 1.170 291 H CA -0.038 55.472 56.048 -0.895 0.000 0.943 291 H CB 0.297 29.293 29.762 -1.277 0.000 1.849 291 H HN 0.771 nan 8.280 nan 0.000 0.603 292 G N 0.143 108.787 108.800 -0.261 0.000 2.492 292 G HA2 0.002 3.963 3.960 0.002 0.000 0.214 292 G HA3 0.002 3.963 3.960 0.002 0.000 0.214 292 G C 0.361 175.274 174.900 0.022 0.000 1.147 292 G CA 0.040 45.103 45.100 -0.062 0.000 0.809 292 G HN 0.391 nan 8.290 nan 0.000 0.533 293 E N -0.554 119.683 120.200 0.061 0.000 2.331 293 E HA 0.392 4.743 4.350 0.002 0.000 0.275 293 E C -1.359 175.304 176.600 0.105 0.000 0.895 293 E CA -0.510 55.940 56.400 0.083 0.000 0.753 293 E CB 2.216 31.954 29.700 0.063 0.000 1.216 293 E HN -0.019 nan 8.360 nan 0.000 0.434 294 S N 3.250 118.971 115.700 0.036 0.000 2.416 294 S HA 0.307 4.778 4.470 0.002 0.000 0.302 294 S C -2.349 172.239 174.600 -0.019 0.000 1.120 294 S CA -1.142 56.986 58.200 -0.120 0.000 1.067 294 S CB 0.033 63.139 63.200 -0.156 0.000 1.057 294 S HN 0.183 nan 8.310 nan 0.000 0.518 295 P HA 0.333 nan 4.420 nan 0.000 0.301 295 P C -1.056 176.188 177.300 -0.093 0.000 1.338 295 P CA -0.727 62.406 63.100 0.055 0.000 0.834 295 P CB 0.382 32.325 31.700 0.406 0.000 0.967 296 Y N 0.608 120.496 120.300 -0.686 0.000 2.712 296 Y HA 0.287 4.838 4.550 0.001 0.000 0.333 296 Y C 1.522 177.284 175.900 -0.230 0.000 1.225 296 Y CA 0.398 58.126 58.100 -0.619 0.000 1.499 296 Y CB -0.132 37.700 38.460 -1.046 0.000 1.288 296 Y HN 0.247 nan 8.280 nan 0.000 0.575 297 T N 4.000 118.529 114.554 -0.042 0.000 2.900 297 T HA 0.656 5.007 4.350 0.002 0.000 0.295 297 T C -1.261 173.410 174.700 -0.049 0.000 1.044 297 T CA -0.608 61.530 62.100 0.064 0.000 0.995 297 T CB 0.465 69.394 68.868 0.101 0.000 1.072 297 T HN 0.246 nan 8.240 nan 0.000 0.473 298 F N 1.253 121.286 119.950 0.137 0.000 2.458 298 F HA 0.640 5.168 4.527 0.001 0.000 0.330 298 F C 1.260 177.129 175.800 0.115 0.000 1.082 298 F CA -0.507 57.559 58.000 0.110 0.000 0.995 298 F CB 1.419 40.487 39.000 0.113 0.000 1.170 298 F HN 0.670 nan 8.300 nan 0.000 0.478 299 G N 0.392 109.378 108.800 0.311 0.000 2.634 299 G HA2 0.357 4.318 3.960 0.002 0.000 0.255 299 G HA3 0.357 4.318 3.960 0.002 0.000 0.255 299 G C 0.993 176.106 174.900 0.354 0.000 1.205 299 G CA -0.236 45.013 45.100 0.249 0.000 0.884 299 G HN 0.933 nan 8.290 nan 0.000 0.549 300 G N -1.134 107.824 108.800 0.264 0.000 2.598 300 G HA2 0.451 4.412 3.960 0.002 0.000 0.215 300 G HA3 0.451 4.412 3.960 0.002 0.000 0.215 300 G C 1.033 176.094 174.900 0.269 0.000 1.131 300 G CA 0.973 46.226 45.100 0.255 0.000 0.785 300 G HN 2.000 nan 8.290 nan 0.000 0.539 301 G N -1.999 106.913 108.800 0.187 0.000 2.690 301 G HA2 0.156 4.117 3.960 0.002 0.000 0.686 301 G HA3 0.156 4.117 3.960 0.002 0.000 0.686 301 G C -0.579 174.253 174.900 -0.113 0.000 1.277 301 G CA -0.342 44.641 45.100 -0.194 0.000 0.799 301 G HN 0.684 nan 8.290 nan 0.000 0.613 302 T N 1.502 115.974 114.554 -0.138 0.000 2.906 302 T HA 0.459 4.810 4.350 0.002 0.000 0.302 302 T C 0.083 174.780 174.700 -0.006 0.000 1.002 302 T CA -0.617 61.472 62.100 -0.019 0.000 0.988 302 T CB 1.452 70.356 68.868 0.060 0.000 0.972 302 T HN 0.672 nan 8.240 nan 0.000 0.447 303 K N 3.924 124.302 120.400 -0.036 0.000 2.284 303 K HA 0.354 4.675 4.320 0.002 0.000 0.287 303 K C -0.777 175.828 176.600 0.007 0.000 1.081 303 K CA -0.713 55.565 56.287 -0.015 0.000 0.910 303 K CB 0.318 32.797 32.500 -0.036 0.000 1.088 303 K HN 0.260 nan 8.250 nan 0.000 0.478 304 L N 4.139 125.414 121.223 0.087 0.000 2.292 304 L HA 0.285 4.626 4.340 0.002 0.000 0.284 304 L C -0.100 176.812 176.870 0.070 0.000 1.065 304 L CA 0.275 55.160 54.840 0.074 0.000 0.806 304 L CB 1.273 43.416 42.059 0.141 0.000 1.175 304 L HN 0.581 nan 8.230 nan 0.000 0.431 305 E N 3.734 123.968 120.200 0.057 0.000 2.210 305 E HA 0.355 4.706 4.350 0.002 0.000 0.266 305 E C 0.009 176.684 176.600 0.125 0.000 0.883 305 E CA -0.507 55.959 56.400 0.109 0.000 0.761 305 E CB 2.178 31.989 29.700 0.185 0.000 1.156 305 E HN 0.299 nan 8.360 nan 0.000 0.412 306 I N 0.794 121.422 120.570 0.097 0.000 4.169 306 I HA 0.354 4.525 4.170 0.002 0.000 0.230 306 I C 1.024 177.180 176.117 0.065 0.000 1.009 306 I CA 0.541 61.885 61.300 0.072 0.000 1.554 306 I CB -1.313 36.714 38.000 0.046 0.000 1.437 306 I HN 0.489 nan 8.210 nan 0.000 0.458 307 K N 0.000 120.428 120.400 0.046 0.000 2.780 307 K HA 0.000 4.321 4.320 0.002 0.000 0.191 307 K CA 0.000 nan 56.287 nan 0.000 0.838 307 K CB 0.000 nan 32.500 nan 0.000 1.064 307 K HN 0.000 nan 8.250 nan 0.000 0.543