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 1q9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.018 54.000 0.031 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 I N 1.305 121.899 120.570 0.041 0.000 2.379 2 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 2 I C 0.480 176.618 176.117 0.034 0.000 1.063 2 I CA -0.628 60.697 61.300 0.042 0.000 1.351 2 I CB 1.370 39.402 38.000 0.054 0.000 1.410 2 I HN 0.137 nan 8.210 nan 0.000 0.505 3 V N 7.684 127.620 119.914 0.037 0.000 2.509 3 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 3 V C 0.352 176.473 176.094 0.044 0.000 1.047 3 V CA -0.506 61.819 62.300 0.041 0.000 0.952 3 V CB 1.413 33.261 31.823 0.042 0.000 0.988 3 V HN 0.561 nan 8.190 nan 0.000 0.469 4 M N 3.527 123.157 119.600 0.049 0.000 2.181 4 M HA 0.435 4.915 4.480 -0.000 0.000 0.323 4 M C -0.404 175.940 176.300 0.073 0.000 1.004 4 M CA -0.164 55.166 55.300 0.051 0.000 0.941 4 M CB 1.252 33.869 32.600 0.029 0.000 1.579 4 M HN 0.545 nan 8.290 nan 0.000 0.427 5 S N 3.321 119.069 115.700 0.080 0.000 2.456 5 S HA 0.522 4.992 4.470 -0.000 0.000 0.316 5 S C -0.309 174.357 174.600 0.109 0.000 1.089 5 S CA -0.702 57.551 58.200 0.088 0.000 1.101 5 S CB 1.553 64.799 63.200 0.075 0.000 0.995 5 S HN 0.541 nan 8.310 nan 0.000 0.468 6 Q N 1.604 121.476 119.800 0.119 0.000 2.274 6 Q HA 0.684 5.024 4.340 -0.000 0.000 0.260 6 Q C -0.898 175.178 176.000 0.127 0.000 0.974 6 Q CA -0.544 55.349 55.803 0.151 0.000 0.876 6 Q CB 1.897 30.737 28.738 0.171 0.000 1.297 6 Q HN 0.577 nan 8.270 nan 0.000 0.446 7 S N 2.262 118.044 115.700 0.137 0.000 2.536 7 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 7 S C -2.579 172.078 174.600 0.095 0.000 1.134 7 S CA -0.948 57.311 58.200 0.099 0.000 0.897 7 S CB 2.051 65.300 63.200 0.081 0.000 1.094 7 S HN 0.468 nan 8.310 nan 0.000 0.473 8 P HA 0.437 nan 4.420 nan 0.000 0.284 8 P C 0.202 177.537 177.300 0.059 0.000 1.292 8 P CA -0.533 62.600 63.100 0.055 0.000 0.800 8 P CB 0.873 32.597 31.700 0.039 0.000 1.188 9 S N -1.264 114.465 115.700 0.049 0.000 2.387 9 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 9 S C 1.093 175.718 174.600 0.043 0.000 1.026 9 S CA 0.987 59.214 58.200 0.045 0.000 0.972 9 S CB -0.241 62.982 63.200 0.038 0.000 0.814 9 S HN 0.624 nan 8.310 nan 0.000 0.477 10 S N 0.035 115.760 115.700 0.042 0.000 2.541 10 S HA 0.712 5.182 4.470 -0.000 0.000 0.271 10 S C -1.491 173.135 174.600 0.043 0.000 1.133 10 S CA -0.982 57.245 58.200 0.046 0.000 0.876 10 S CB 0.911 64.135 63.200 0.041 0.000 1.105 10 S HN 0.341 nan 8.310 nan 0.000 0.470 11 L N 1.065 122.318 121.223 0.049 0.000 2.376 11 L HA 1.104 5.444 4.340 -0.000 0.000 0.258 11 L C -0.998 175.902 176.870 0.050 0.000 1.013 11 L CA -1.223 53.640 54.840 0.038 0.000 0.822 11 L CB 1.585 43.654 42.059 0.017 0.000 1.388 11 L HN 0.815 nan 8.230 nan 0.000 0.413 12 A N 1.649 124.494 122.820 0.041 0.000 2.513 12 A HA 0.792 5.112 4.320 -0.000 0.000 0.296 12 A C -0.936 176.668 177.584 0.034 0.000 1.052 12 A CA -0.224 51.845 52.037 0.054 0.000 0.714 12 A CB 1.732 20.780 19.000 0.079 0.000 1.279 12 A HN 1.464 nan 8.150 nan 0.000 0.397 13 V N -0.729 119.200 119.914 0.025 0.000 3.188 13 V HA 0.864 4.983 4.120 -0.000 0.000 0.305 13 V C -0.029 176.062 176.094 -0.004 0.000 1.232 13 V CA -0.754 61.548 62.300 0.004 0.000 1.043 13 V CB 1.329 33.141 31.823 -0.018 0.000 1.068 13 V HN 0.957 nan 8.190 nan 0.000 0.439 14 S N 1.250 116.940 115.700 -0.017 0.000 2.603 14 S HA 0.716 5.186 4.470 -0.000 0.000 0.268 14 S C 0.578 175.153 174.600 -0.041 0.000 1.317 14 S CA 0.092 58.271 58.200 -0.035 0.000 1.012 14 S CB 1.239 64.418 63.200 -0.034 0.000 0.926 14 S HN 1.699 nan 8.310 nan 0.000 0.539 15 A N 0.601 123.391 122.820 -0.050 0.000 2.498 15 A HA 0.505 4.825 4.320 -0.000 0.000 0.239 15 A C 1.491 179.045 177.584 -0.049 0.000 1.068 15 A CA 0.269 52.277 52.037 -0.049 0.000 0.766 15 A CB -1.040 17.931 19.000 -0.049 0.000 1.003 15 A HN 1.802 nan 8.150 nan 0.000 0.497 16 G N 0.978 109.744 108.800 -0.057 0.000 2.217 16 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.246 16 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.246 16 G C 0.160 175.022 174.900 -0.063 0.000 0.990 16 G CA 0.442 45.507 45.100 -0.059 0.000 0.627 16 G HN 0.845 nan 8.290 nan 0.000 0.522 17 E N 0.415 120.579 120.200 -0.061 0.000 2.345 17 E HA 0.467 4.817 4.350 -0.000 0.000 0.259 17 E C 0.180 176.731 176.600 -0.082 0.000 1.117 17 E CA -0.455 55.909 56.400 -0.060 0.000 0.913 17 E CB 0.981 30.654 29.700 -0.046 0.000 1.057 17 E HN 0.304 nan 8.360 nan 0.000 0.432 18 K N 1.004 121.355 120.400 -0.081 0.000 2.123 18 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 18 K C -0.919 175.621 176.600 -0.100 0.000 0.960 18 K CA -0.576 55.649 56.287 -0.104 0.000 0.872 18 K CB 1.208 33.651 32.500 -0.096 0.000 1.079 18 K HN 0.335 nan 8.250 nan 0.000 0.440 19 V N -0.935 118.900 119.914 -0.132 0.000 3.078 19 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 19 V C -0.796 175.205 176.094 -0.155 0.000 1.138 19 V CA -0.670 61.556 62.300 -0.124 0.000 1.007 19 V CB 1.439 33.187 31.823 -0.125 0.000 1.045 19 V HN 0.991 nan 8.190 nan 0.000 0.432 20 T N 0.670 115.146 114.554 -0.129 0.000 2.896 20 T HA 0.856 5.206 4.350 -0.000 0.000 0.297 20 T C -0.661 173.968 174.700 -0.118 0.000 1.108 20 T CA -0.752 61.261 62.100 -0.146 0.000 1.004 20 T CB 2.031 70.843 68.868 -0.094 0.000 1.159 20 T HN 1.650 nan 8.240 nan 0.000 0.499 21 M N 0.396 119.915 119.600 -0.134 0.000 2.484 21 M HA 0.734 5.214 4.480 -0.000 0.000 0.289 21 M C -0.955 175.400 176.300 0.092 0.000 1.206 21 M CA -0.882 54.404 55.300 -0.024 0.000 0.892 21 M CB 2.210 34.795 32.600 -0.025 0.000 1.712 21 M HN 0.698 nan 8.290 nan 0.000 0.462 22 S N 1.146 116.971 115.700 0.208 0.000 2.537 22 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 22 S C -1.232 173.604 174.600 0.393 0.000 1.092 22 S CA -0.488 57.889 58.200 0.296 0.000 1.048 22 S CB 1.824 65.125 63.200 0.168 0.000 1.053 22 S HN 0.978 nan 8.310 nan 0.000 0.501 23 c N 4.928 123.784 118.600 0.426 0.000 2.446 23 c HA 0.706 5.276 4.570 -0.000 0.000 0.329 23 c C -1.254 173.004 174.090 0.280 0.000 1.166 23 c CA -0.554 55.942 56.329 0.278 0.000 1.341 23 c CB 0.062 42.602 42.510 0.049 0.000 1.970 23 c HN 0.997 nan 8.230 nan 0.000 0.452 24 K N 4.203 124.714 120.400 0.186 0.000 2.376 24 K HA 0.575 4.895 4.320 -0.000 0.000 0.257 24 K C -0.321 176.359 176.600 0.133 0.000 0.939 24 K CA -0.110 56.272 56.287 0.159 0.000 0.809 24 K CB 2.119 34.676 32.500 0.095 0.000 1.121 24 K HN 0.817 nan 8.250 nan 0.000 0.425 25 S N -0.051 115.742 115.700 0.156 0.000 2.608 25 S HA 0.147 4.617 4.470 -0.000 0.000 0.291 25 S C 0.935 175.573 174.600 0.063 0.000 1.146 25 S CA -0.684 57.580 58.200 0.106 0.000 1.043 25 S CB 1.575 64.852 63.200 0.128 0.000 1.037 25 S HN 0.597 nan 8.310 nan 0.000 0.520 26 S N 0.054 115.781 115.700 0.044 0.000 2.603 26 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 26 S C 0.371 174.979 174.600 0.015 0.000 0.967 26 S CA -0.106 58.111 58.200 0.029 0.000 0.920 26 S CB -0.633 62.585 63.200 0.030 0.000 0.773 26 S HN 0.909 nan 8.310 nan 0.000 0.529 27 Q N 0.481 120.284 119.800 0.005 0.000 2.391 27 Q HA 0.437 4.777 4.340 -0.000 0.000 0.279 27 Q C -1.157 174.792 176.000 -0.085 0.000 1.028 27 Q CA -0.570 55.213 55.803 -0.033 0.000 0.836 27 Q CB 1.638 30.363 28.738 -0.022 0.000 1.414 27 Q HN 0.150 nan 8.270 nan 0.000 0.397 28 S N 2.609 118.228 115.700 -0.136 0.000 2.552 28 S HA 0.242 4.712 4.470 -0.000 0.000 0.289 28 S C 0.184 174.530 174.600 -0.424 0.000 1.304 28 S CA 0.014 58.106 58.200 -0.180 0.000 1.063 28 S CB 0.022 63.126 63.200 -0.160 0.000 0.848 28 S HN 0.493 nan 8.310 nan 0.000 0.499 29 L N 2.891 123.976 121.223 -0.230 0.000 2.783 29 L HA 0.518 4.858 4.340 -0.000 0.000 0.205 29 L C 0.455 177.257 176.870 -0.113 0.000 1.985 29 L CA -1.444 53.228 54.840 -0.280 0.000 2.546 29 L CB -0.303 41.776 42.059 0.033 0.000 2.829 29 L HN 0.553 nan 8.230 nan 0.000 0.614 30 K N 1.053 121.199 120.400 -0.423 0.000 2.462 30 K HA -0.239 4.080 4.320 -0.000 0.000 0.249 30 K C -0.725 175.522 176.600 -0.587 0.000 1.067 30 K CA 0.772 56.696 56.287 -0.606 0.000 1.118 30 K CB -0.434 31.413 32.500 -1.087 0.000 0.712 30 K HN 0.373 nan 8.250 nan 0.000 0.426 31 N N 1.837 120.356 118.700 -0.302 0.000 2.419 31 N HA 0.137 4.877 4.740 -0.000 0.000 0.264 31 N C -0.999 174.426 175.510 -0.141 0.000 1.031 31 N CA -0.324 52.646 53.050 -0.134 0.000 0.951 31 N CB 0.497 39.071 38.487 0.144 0.000 1.101 31 N HN 0.356 nan 8.380 nan 0.000 0.488 32 Y N 2.938 123.329 120.300 0.152 0.000 2.570 32 Y HA 0.197 4.747 4.550 -0.000 0.000 0.336 32 Y C -0.091 175.792 175.900 -0.027 0.000 1.284 32 Y CA -0.410 57.782 58.100 0.153 0.000 1.761 32 Y CB 0.212 38.788 38.460 0.193 0.000 1.724 32 Y HN 0.278 nan 8.280 nan 0.000 0.455 33 L N 2.408 123.618 121.223 -0.022 0.000 2.439 33 L HA 0.794 5.134 4.340 -0.000 0.000 0.270 33 L C -1.120 175.625 176.870 -0.207 0.000 0.972 33 L CA -0.396 54.249 54.840 -0.325 0.000 0.836 33 L CB 1.302 42.788 42.059 -0.956 0.000 1.255 33 L HN 0.377 nan 8.230 nan 0.000 0.404 34 A N 4.441 127.140 122.820 -0.202 0.000 2.356 34 A HA 0.803 5.123 4.320 -0.000 0.000 0.323 34 A C -2.004 175.444 177.584 -0.226 0.000 1.119 34 A CA -0.516 51.447 52.037 -0.124 0.000 0.790 34 A CB 1.019 19.984 19.000 -0.057 0.000 1.273 34 A HN 0.752 nan 8.150 nan 0.000 0.452 35 W N 0.295 121.552 121.300 -0.072 0.000 2.532 35 W HA 0.624 5.284 4.660 -0.000 0.000 0.321 35 W C -1.204 175.259 176.519 -0.093 0.000 1.037 35 W CA 0.062 57.435 57.345 0.047 0.000 1.220 35 W CB 1.453 30.962 29.460 0.082 0.000 1.361 35 W HN 0.604 nan 8.180 nan 0.000 0.468 36 Y N 1.537 122.114 120.300 0.461 0.000 2.446 36 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 36 Y C 0.089 176.165 175.900 0.295 0.000 1.055 36 Y CA -1.181 57.114 58.100 0.324 0.000 1.101 36 Y CB 1.995 40.638 38.460 0.305 0.000 1.221 36 Y HN 0.284 nan 8.280 nan 0.000 0.460 37 Q N 3.057 122.996 119.800 0.232 0.000 2.333 37 Q HA 0.313 4.653 4.340 -0.000 0.000 0.265 37 Q C -1.423 174.547 176.000 -0.050 0.000 0.989 37 Q CA -0.834 54.907 55.803 -0.104 0.000 0.842 37 Q CB 1.468 30.104 28.738 -0.170 0.000 1.262 37 Q HN 0.787 nan 8.270 nan 0.000 0.451 38 Q N 4.471 124.211 119.800 -0.100 0.000 2.401 38 Q HA 0.304 4.644 4.340 -0.000 0.000 0.260 38 Q C -1.190 174.769 176.000 -0.069 0.000 1.034 38 Q CA -0.485 55.312 55.803 -0.010 0.000 0.737 38 Q CB 1.041 29.848 28.738 0.116 0.000 1.227 38 Q HN 0.491 nan 8.270 nan 0.000 0.488 39 K N 3.921 124.283 120.400 -0.063 0.000 2.258 39 K HA 0.273 4.593 4.320 -0.000 0.000 0.264 39 K C -2.237 174.352 176.600 -0.017 0.000 1.007 39 K CA -1.643 54.616 56.287 -0.047 0.000 0.941 39 K CB 0.386 32.867 32.500 -0.032 0.000 0.966 39 K HN 0.500 nan 8.250 nan 0.000 0.480 40 P HA -0.148 nan 4.420 nan 0.000 0.260 40 P C 0.577 177.879 177.300 0.003 0.000 1.172 40 P CA 0.931 64.035 63.100 0.007 0.000 0.760 40 P CB 0.301 32.009 31.700 0.014 0.000 0.773 41 G N 2.034 110.837 108.800 0.005 0.000 2.189 41 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 41 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 41 G C 0.132 175.026 174.900 -0.010 0.000 0.975 41 G CA 0.092 45.191 45.100 -0.001 0.000 0.644 41 G HN 0.628 nan 8.290 nan 0.000 0.537 42 Q N -0.125 119.668 119.800 -0.012 0.000 2.240 42 Q HA 0.658 4.997 4.340 -0.000 0.000 0.260 42 Q C -0.096 175.890 176.000 -0.024 0.000 1.018 42 Q CA -0.525 55.269 55.803 -0.016 0.000 0.898 42 Q CB 1.487 30.217 28.738 -0.014 0.000 1.301 42 Q HN 0.208 nan 8.270 nan 0.000 0.469 43 S N 1.525 117.210 115.700 -0.025 0.000 2.601 43 S HA 0.326 4.796 4.470 -0.000 0.000 0.271 43 S C -2.229 172.360 174.600 -0.018 0.000 1.305 43 S CA -1.013 57.164 58.200 -0.038 0.000 1.022 43 S CB 0.523 63.703 63.200 -0.033 0.000 0.940 43 S HN 0.336 nan 8.310 nan 0.000 0.525 44 P HA 0.119 nan 4.420 nan 0.000 0.268 44 P C -0.726 176.662 177.300 0.147 0.000 1.208 44 P CA -0.040 63.087 63.100 0.046 0.000 0.777 44 P CB 0.376 32.032 31.700 -0.073 0.000 0.875 45 K N 2.493 123.027 120.400 0.223 0.000 2.471 45 K HA 0.364 4.684 4.320 -0.000 0.000 0.252 45 K C -1.168 175.512 176.600 0.135 0.000 0.938 45 K CA -0.964 55.420 56.287 0.161 0.000 0.796 45 K CB 1.004 33.528 32.500 0.039 0.000 1.161 45 K HN 0.271 nan 8.250 nan 0.000 0.425 46 L N 5.930 127.162 121.223 0.015 0.000 2.462 46 L HA 0.137 4.476 4.340 -0.000 0.000 0.272 46 L C -0.044 176.723 176.870 -0.172 0.000 1.166 46 L CA 0.510 55.152 54.840 -0.329 0.000 0.880 46 L CB 0.396 42.280 42.059 -0.291 0.000 1.142 46 L HN 0.868 nan 8.230 nan 0.000 0.473 47 L N 5.280 126.406 121.223 -0.162 0.000 2.445 47 L HA 0.320 4.660 4.340 -0.000 0.000 0.207 47 L C -0.057 176.792 176.870 -0.035 0.000 1.053 47 L CA -0.020 54.749 54.840 -0.119 0.000 0.841 47 L CB 0.169 42.119 42.059 -0.181 0.000 1.074 47 L HN 0.458 nan 8.230 nan 0.000 0.479 48 I N -0.170 120.417 120.570 0.029 0.000 2.582 48 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 48 I C -1.030 175.144 176.117 0.094 0.000 1.066 48 I CA -0.657 60.680 61.300 0.063 0.000 1.053 48 I CB 1.777 39.896 38.000 0.199 0.000 1.241 48 I HN 0.009 nan 8.210 nan 0.000 0.421 49 Y N 2.054 122.319 120.300 -0.058 0.000 2.634 49 Y HA 0.625 5.175 4.550 -0.000 0.000 0.340 49 Y C -0.576 175.354 175.900 0.050 0.000 1.058 49 Y CA -1.421 56.615 58.100 -0.106 0.000 1.081 49 Y CB 0.718 38.994 38.460 -0.307 0.000 1.295 49 Y HN 0.561 nan 8.280 nan 0.000 0.487 50 W N 0.998 122.410 121.300 0.187 0.000 4.973 50 W HA -0.290 4.370 4.660 -0.000 0.000 0.350 50 W C 1.213 177.729 176.519 -0.004 0.000 1.280 50 W CA 2.480 59.856 57.345 0.052 0.000 0.854 50 W CB -2.014 27.466 29.460 0.034 0.000 2.367 50 W HN 1.624 nan 8.180 nan 0.000 1.511 51 A N -2.394 120.548 122.820 0.203 0.000 4.320 51 A HA -0.392 3.928 4.320 -0.000 0.000 0.253 51 A C 1.691 179.417 177.584 0.236 0.000 0.699 51 A CA 3.869 56.029 52.037 0.204 0.000 1.188 51 A CB -1.934 17.220 19.000 0.256 0.000 1.126 51 A HN 1.517 nan 8.150 nan 0.000 0.699 52 S N -3.191 112.599 115.700 0.150 0.000 2.820 52 S HA 0.376 4.846 4.470 -0.000 0.000 0.265 52 S C 0.245 174.837 174.600 -0.013 0.000 1.043 52 S CA 0.921 59.175 58.200 0.091 0.000 1.245 52 S CB 0.061 63.319 63.200 0.097 0.000 1.187 52 S HN 0.837 nan 8.310 nan 0.000 0.673 53 T N 3.525 117.994 114.554 -0.141 0.000 2.729 53 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 53 T C -0.120 174.315 174.700 -0.442 0.000 0.928 53 T CA -0.273 61.613 62.100 -0.356 0.000 1.045 53 T CB 0.775 69.220 68.868 -0.704 0.000 0.902 53 T HN 0.329 nan 8.240 nan 0.000 0.500 54 R N 2.580 122.953 120.500 -0.211 0.000 2.543 54 R HA 0.143 4.483 4.340 -0.000 0.000 0.277 54 R C 0.502 176.741 176.300 -0.102 0.000 1.074 54 R CA -0.313 55.721 56.100 -0.111 0.000 1.076 54 R CB 0.588 30.874 30.300 -0.024 0.000 0.993 54 R HN 0.667 nan 8.270 nan 0.000 0.459 55 E N 1.569 121.770 120.200 0.002 0.000 2.374 55 E HA -0.002 4.348 4.350 -0.000 0.000 0.260 55 E C -0.804 175.824 176.600 0.047 0.000 1.101 55 E CA -0.227 56.240 56.400 0.112 0.000 0.907 55 E CB 1.107 30.865 29.700 0.096 0.000 1.014 55 E HN 0.498 nan 8.360 nan 0.000 0.427 56 S N 1.655 117.388 115.700 0.054 0.000 2.575 56 S HA 0.205 4.675 4.470 -0.000 0.000 0.295 56 S C 0.886 175.496 174.600 0.017 0.000 1.267 56 S CA 1.112 59.330 58.200 0.029 0.000 1.074 56 S CB -0.325 62.890 63.200 0.025 0.000 0.829 56 S HN 0.832 nan 8.310 nan 0.000 0.497 57 G N 3.086 111.896 108.800 0.018 0.000 2.217 57 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 57 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 57 G C 0.126 175.039 174.900 0.021 0.000 0.990 57 G CA -0.012 45.098 45.100 0.017 0.000 0.627 57 G HN 0.960 nan 8.290 nan 0.000 0.522 58 V N 2.923 122.847 119.914 0.016 0.000 2.555 58 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 58 V C -1.102 175.056 176.094 0.107 0.000 1.044 58 V CA -1.003 61.307 62.300 0.017 0.000 1.026 58 V CB 1.097 32.894 31.823 -0.044 0.000 0.981 58 V HN 0.162 nan 8.190 nan 0.000 0.480 59 P HA 0.022 nan 4.420 nan 0.000 0.267 59 P C 0.183 177.613 177.300 0.217 0.000 1.201 59 P CA 0.039 63.273 63.100 0.224 0.000 0.775 59 P CB 0.457 32.337 31.700 0.299 0.000 0.854 60 D N 1.083 121.540 120.400 0.095 0.000 2.348 60 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 60 D C 1.742 178.036 176.300 -0.010 0.000 0.970 60 D CA 0.672 54.700 54.000 0.048 0.000 0.889 60 D CB -0.217 40.592 40.800 0.015 0.000 0.912 60 D HN 0.486 nan 8.370 nan 0.000 0.524 61 R N -0.023 120.427 120.500 -0.083 0.000 2.285 61 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 61 R C 0.036 176.091 176.300 -0.409 0.000 1.068 61 R CA 0.357 56.294 56.100 -0.270 0.000 1.004 61 R CB -0.500 29.566 30.300 -0.389 0.000 0.873 61 R HN 0.013 nan 8.270 nan 0.000 0.467 62 F N 2.142 122.053 119.950 -0.065 0.000 2.371 62 F HA 0.294 4.821 4.527 -0.000 0.000 0.363 62 F C -0.048 175.694 175.800 -0.098 0.000 1.122 62 F CA -0.329 57.614 58.000 -0.095 0.000 1.129 62 F CB 1.698 40.662 39.000 -0.060 0.000 1.173 62 F HN -0.149 nan 8.300 nan 0.000 0.489 63 T N 1.813 116.360 114.554 -0.012 0.000 2.863 63 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 63 T C 0.079 174.739 174.700 -0.066 0.000 1.009 63 T CA -0.964 61.120 62.100 -0.027 0.000 0.989 63 T CB 1.813 70.651 68.868 -0.050 0.000 1.004 63 T HN 0.700 nan 8.240 nan 0.000 0.455 64 G N 1.030 109.828 108.800 -0.004 0.000 2.448 64 G HA2 0.682 4.642 3.960 -0.000 0.000 0.324 64 G HA3 0.682 4.642 3.960 -0.000 0.000 0.324 64 G C -0.703 174.271 174.900 0.123 0.000 1.203 64 G CA -0.718 44.413 45.100 0.053 0.000 0.954 64 G HN 0.940 nan 8.290 nan 0.000 0.480 65 S N -0.449 115.367 115.700 0.193 0.000 2.638 65 S HA 0.953 5.422 4.470 -0.000 0.000 0.274 65 S C -0.092 174.659 174.600 0.253 0.000 1.157 65 S CA -0.086 58.218 58.200 0.173 0.000 0.826 65 S CB 1.724 64.971 63.200 0.077 0.000 1.139 65 S HN 2.611 nan 8.310 nan 0.000 0.474 66 G N -0.230 108.648 108.800 0.130 0.000 2.515 66 G HA2 0.396 4.356 3.960 -0.000 0.000 0.686 66 G HA3 0.396 4.356 3.960 -0.000 0.000 0.686 66 G C -0.646 174.238 174.900 -0.028 0.000 1.274 66 G CA -0.233 44.845 45.100 -0.036 0.000 0.874 66 G HN 1.814 nan 8.290 nan 0.000 0.631 67 S N -0.252 115.274 115.700 -0.291 0.000 2.533 67 S HA 0.874 5.344 4.470 -0.000 0.000 0.271 67 S C 0.949 175.388 174.600 -0.268 0.000 1.143 67 S CA 1.392 59.524 58.200 -0.113 0.000 0.891 67 S CB 1.091 64.268 63.200 -0.039 0.000 1.105 67 S HN 2.969 nan 8.310 nan 0.000 0.468 68 G N 3.140 111.900 108.800 -0.067 0.000 3.594 68 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.285 68 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.285 68 G C 0.959 175.826 174.900 -0.054 0.000 1.551 68 G CA 1.236 46.289 45.100 -0.078 0.000 1.061 68 G HN 1.917 nan 8.290 nan 0.000 0.624 69 T N -2.092 112.319 114.554 -0.239 0.000 2.955 69 T HA 0.447 4.797 4.350 -0.000 0.000 0.251 69 T C 0.013 174.570 174.700 -0.238 0.000 1.002 69 T CA 1.239 63.279 62.100 -0.100 0.000 0.970 69 T CB 0.680 69.519 68.868 -0.050 0.000 1.091 69 T HN 0.414 nan 8.240 nan 0.000 0.495 70 D N 1.124 121.165 120.400 -0.599 0.000 2.344 70 D HA 0.637 5.277 4.640 -0.000 0.000 0.239 70 D C -1.218 174.661 176.300 -0.703 0.000 1.064 70 D CA -0.329 53.427 54.000 -0.407 0.000 0.829 70 D CB 1.066 41.746 40.800 -0.200 0.000 1.129 70 D HN 0.272 nan 8.370 nan 0.000 0.506 71 F N 0.161 120.192 119.950 0.135 0.000 2.593 71 F HA 0.666 5.193 4.527 -0.000 0.000 0.320 71 F C 0.396 176.409 175.800 0.355 0.000 1.060 71 F CA -0.768 57.373 58.000 0.235 0.000 0.940 71 F CB 2.225 41.380 39.000 0.259 0.000 1.268 71 F HN -0.069 nan 8.300 nan 0.000 0.475 72 T N 2.535 117.401 114.554 0.519 0.000 2.952 72 T HA 0.544 4.894 4.350 -0.000 0.000 0.305 72 T C -1.746 172.951 174.700 -0.006 0.000 1.064 72 T CA -0.475 61.782 62.100 0.260 0.000 1.008 72 T CB 1.916 70.839 68.868 0.091 0.000 1.078 72 T HN 0.501 nan 8.240 nan 0.000 0.459 73 L N 2.889 123.797 121.223 -0.525 0.000 2.313 73 L HA 0.773 5.113 4.340 -0.000 0.000 0.283 73 L C -0.547 176.030 176.870 -0.489 0.000 1.013 73 L CA 0.215 54.525 54.840 -0.884 0.000 0.816 73 L CB 1.559 42.516 42.059 -1.836 0.000 1.236 73 L HN 0.670 nan 8.230 nan 0.000 0.419 74 T N 6.093 120.449 114.554 -0.331 0.000 2.863 74 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 74 T C -0.292 174.234 174.700 -0.291 0.000 1.009 74 T CA -0.190 61.755 62.100 -0.258 0.000 0.989 74 T CB 1.243 70.009 68.868 -0.171 0.000 1.004 74 T HN 0.439 nan 8.240 nan 0.000 0.455 75 I N 2.433 122.807 120.570 -0.326 0.000 2.405 75 I HA 0.194 4.364 4.170 -0.000 0.000 0.280 75 I C 1.647 177.575 176.117 -0.316 0.000 1.027 75 I CA -0.467 60.566 61.300 -0.446 0.000 1.161 75 I CB 1.658 39.375 38.000 -0.473 0.000 1.300 75 I HN 0.700 nan 8.210 nan 0.000 0.463 76 T N 2.558 116.939 114.554 -0.288 0.000 2.833 76 T HA -0.117 4.232 4.350 -0.000 0.000 0.269 76 T C 0.841 175.439 174.700 -0.170 0.000 1.054 76 T CA 1.522 63.507 62.100 -0.193 0.000 1.135 76 T CB 0.084 68.859 68.868 -0.156 0.000 0.869 76 T HN 0.475 nan 8.240 nan 0.000 0.466 77 S N 0.862 116.441 115.700 -0.202 0.000 2.461 77 S HA 0.458 4.928 4.470 -0.000 0.000 0.216 77 S C -0.802 173.699 174.600 -0.164 0.000 1.201 77 S CA -0.789 57.321 58.200 -0.151 0.000 1.171 77 S CB 0.692 63.822 63.200 -0.117 0.000 1.169 77 S HN 0.179 nan 8.310 nan 0.000 0.456 78 V N 5.676 125.502 119.914 -0.147 0.000 2.584 78 V HA 0.075 4.195 4.120 -0.000 0.000 0.303 78 V C 0.343 176.393 176.094 -0.074 0.000 1.035 78 V CA 0.559 62.788 62.300 -0.118 0.000 1.172 78 V CB 0.403 32.177 31.823 -0.081 0.000 0.896 78 V HN 0.705 nan 8.190 nan 0.000 0.486 79 Q N 3.132 122.903 119.800 -0.047 0.000 2.297 79 Q HA 0.563 4.903 4.340 -0.000 0.000 0.268 79 Q C 1.145 177.150 176.000 0.007 0.000 1.045 79 Q CA -0.090 55.702 55.803 -0.018 0.000 0.861 79 Q CB 1.855 30.593 28.738 0.001 0.000 1.344 79 Q HN 0.711 nan 8.270 nan 0.000 0.452 80 A N 1.794 124.610 122.820 -0.006 0.000 1.917 80 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 80 A C 1.486 179.077 177.584 0.013 0.000 1.182 80 A CA 2.048 54.078 52.037 -0.011 0.000 0.633 80 A CB -0.366 18.616 19.000 -0.031 0.000 0.819 80 A HN 0.775 nan 8.150 nan 0.000 0.448 81 E N 0.004 120.222 120.200 0.031 0.000 2.516 81 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 81 E C -0.013 176.646 176.600 0.099 0.000 1.069 81 E CA 1.038 57.467 56.400 0.049 0.000 0.876 81 E CB -0.436 29.294 29.700 0.049 0.000 0.843 81 E HN 0.524 nan 8.360 nan 0.000 0.530 82 D N 1.157 121.640 120.400 0.137 0.000 2.355 82 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 82 D C 0.714 177.161 176.300 0.246 0.000 1.004 82 D CA -0.057 54.097 54.000 0.256 0.000 0.880 82 D CB -0.195 40.760 40.800 0.258 0.000 0.911 82 D HN 0.202 nan 8.370 nan 0.000 0.528 83 L N 0.860 122.161 121.223 0.130 0.000 2.628 83 L HA 0.260 4.600 4.340 -0.000 0.000 0.274 83 L C -0.115 176.794 176.870 0.065 0.000 1.209 83 L CA 0.361 55.261 54.840 0.100 0.000 0.930 83 L CB -0.113 41.966 42.059 0.035 0.000 1.183 83 L HN 0.047 nan 8.230 nan 0.000 0.492 84 A N 3.559 126.417 122.820 0.062 0.000 2.415 84 A HA 0.620 4.940 4.320 -0.000 0.000 0.294 84 A C -1.604 175.916 177.584 -0.107 0.000 1.019 84 A CA -0.356 51.616 52.037 -0.110 0.000 0.603 84 A CB 0.460 19.230 19.000 -0.384 0.000 1.382 84 A HN 0.514 nan 8.150 nan 0.000 0.483 85 V N 0.922 120.725 119.914 -0.186 0.000 2.417 85 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 85 V C -1.239 174.684 176.094 -0.285 0.000 1.024 85 V CA -0.228 61.984 62.300 -0.147 0.000 0.861 85 V CB 0.908 32.657 31.823 -0.124 0.000 0.985 85 V HN 0.676 nan 8.190 nan 0.000 0.436 86 Y N 4.028 124.284 120.300 -0.073 0.000 2.342 86 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 86 Y C -0.453 175.452 175.900 0.008 0.000 1.067 86 Y CA -0.483 57.678 58.100 0.102 0.000 1.128 86 Y CB 1.480 40.053 38.460 0.188 0.000 1.200 86 Y HN 0.526 nan 8.280 nan 0.000 0.464 87 Y N 1.482 122.080 120.300 0.498 0.000 2.462 87 Y HA 0.529 5.079 4.550 -0.000 0.000 0.346 87 Y C 0.030 176.168 175.900 0.396 0.000 0.976 87 Y CA -1.384 56.964 58.100 0.412 0.000 1.044 87 Y CB 1.422 40.082 38.460 0.333 0.000 1.230 87 Y HN 0.752 nan 8.280 nan 0.000 0.455 88 c N 1.505 120.236 118.600 0.219 0.000 2.358 88 c HA 0.878 5.448 4.570 -0.000 0.000 0.354 88 c C -0.614 173.438 174.090 -0.063 0.000 1.183 88 c CA -1.072 55.068 56.329 -0.315 0.000 2.150 88 c CB 1.178 43.092 42.510 -0.993 0.000 2.361 88 c HN 0.936 nan 8.230 nan 0.000 0.535 89 K N 1.648 121.920 120.400 -0.214 0.000 2.565 89 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 89 K C -1.186 175.245 176.600 -0.280 0.000 0.956 89 K CA -0.034 56.055 56.287 -0.330 0.000 0.809 89 K CB 1.734 33.920 32.500 -0.525 0.000 1.267 89 K HN 0.979 nan 8.250 nan 0.000 0.438 90 Q N 1.174 120.826 119.800 -0.247 0.000 2.222 90 Q HA 0.410 4.750 4.340 -0.000 0.000 0.252 90 Q C -0.463 175.484 176.000 -0.089 0.000 0.926 90 Q CA -0.357 55.368 55.803 -0.129 0.000 0.899 90 Q CB 1.775 30.475 28.738 -0.063 0.000 1.250 90 Q HN 0.452 nan 8.270 nan 0.000 0.441 91 S N 0.547 116.257 115.700 0.017 0.000 2.902 91 S HA 0.127 4.597 4.470 -0.000 0.000 0.250 91 S C 0.000 174.589 174.600 -0.018 0.000 1.046 91 S CA -0.534 57.644 58.200 -0.036 0.000 1.069 91 S CB -0.444 62.711 63.200 -0.074 0.000 0.967 91 S HN 0.654 nan 8.310 nan 0.000 0.530 92 Y N 2.711 123.016 120.300 0.009 0.000 2.220 92 Y HA 0.265 4.815 4.550 -0.000 0.000 0.291 92 Y C 0.683 176.575 175.900 -0.012 0.000 1.129 92 Y CA 1.082 59.223 58.100 0.068 0.000 1.161 92 Y CB 0.171 38.707 38.460 0.126 0.000 0.997 92 Y HN 0.507 nan 8.280 nan 0.000 0.522 93 N N 1.000 119.726 118.700 0.043 0.000 2.558 93 N HA 0.248 4.988 4.740 -0.000 0.000 0.285 93 N C -1.347 174.150 175.510 -0.021 0.000 1.112 93 N CA -0.229 52.801 53.050 -0.032 0.000 0.857 93 N CB 0.574 39.100 38.487 0.065 0.000 1.376 93 N HN 0.198 nan 8.380 nan 0.000 0.526 94 L N 0.873 122.058 121.223 -0.063 0.000 7.699 94 L HA -0.301 4.039 4.340 -0.000 0.000 0.055 94 L C -0.370 176.457 176.870 -0.070 0.000 1.372 94 L CA 1.281 56.087 54.840 -0.057 0.000 1.462 94 L CB -1.049 40.992 42.059 -0.031 0.000 2.897 94 L HN 0.751 nan 8.230 nan 0.000 1.182 95 R N -1.657 118.797 120.500 -0.075 0.000 2.698 95 R HA 0.760 5.100 4.340 -0.000 0.000 0.275 95 R C -1.023 175.195 176.300 -0.137 0.000 1.001 95 R CA 0.083 56.099 56.100 -0.140 0.000 0.896 95 R CB 2.124 32.316 30.300 -0.181 0.000 1.218 95 R HN 0.704 nan 8.270 nan 0.000 0.462 96 T N 1.749 116.168 114.554 -0.225 0.000 3.041 96 T HA 0.595 4.945 4.350 -0.000 0.000 0.321 96 T C -1.527 173.031 174.700 -0.238 0.000 1.184 96 T CA -0.550 61.471 62.100 -0.132 0.000 1.050 96 T CB 0.430 69.278 68.868 -0.032 0.000 1.159 96 T HN 0.254 nan 8.240 nan 0.000 0.469 97 F N 2.169 122.103 119.950 -0.027 0.000 2.432 97 F HA 0.686 5.213 4.527 -0.000 0.000 0.329 97 F C 1.432 177.265 175.800 0.054 0.000 1.076 97 F CA -0.117 57.878 58.000 -0.007 0.000 1.018 97 F CB 1.438 40.394 39.000 -0.073 0.000 1.201 97 F HN 0.771 nan 8.300 nan 0.000 0.489 98 G N 0.189 109.171 108.800 0.304 0.000 2.621 98 G HA2 0.376 4.336 3.960 -0.000 0.000 0.271 98 G HA3 0.376 4.336 3.960 -0.000 0.000 0.271 98 G C 0.940 176.034 174.900 0.324 0.000 1.236 98 G CA -0.289 44.951 45.100 0.234 0.000 0.958 98 G HN 0.907 nan 8.290 nan 0.000 0.512 99 G N -1.576 107.359 108.800 0.226 0.000 2.813 99 G HA2 0.483 4.443 3.960 -0.000 0.000 0.209 99 G HA3 0.483 4.443 3.960 -0.000 0.000 0.209 99 G C 0.977 175.979 174.900 0.170 0.000 1.150 99 G CA 0.941 46.170 45.100 0.215 0.000 0.785 99 G HN 1.938 nan 8.290 nan 0.000 0.535 100 G N -1.559 107.281 108.800 0.067 0.000 2.712 100 G HA2 0.115 4.075 3.960 -0.000 0.000 0.686 100 G HA3 0.115 4.075 3.960 -0.000 0.000 0.686 100 G C -0.564 174.272 174.900 -0.107 0.000 1.321 100 G CA -0.345 44.552 45.100 -0.338 0.000 0.813 100 G HN 0.655 nan 8.290 nan 0.000 0.599 101 T N 1.156 115.668 114.554 -0.070 0.000 2.879 101 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 101 T C 0.118 174.863 174.700 0.075 0.000 0.993 101 T CA -0.557 61.574 62.100 0.052 0.000 0.975 101 T CB 1.670 70.614 68.868 0.127 0.000 0.981 101 T HN 0.760 nan 8.240 nan 0.000 0.439 102 K N 3.282 123.718 120.400 0.060 0.000 2.227 102 K HA 0.541 4.861 4.320 -0.000 0.000 0.280 102 K C -0.873 175.804 176.600 0.128 0.000 1.041 102 K CA -0.783 55.554 56.287 0.084 0.000 0.905 102 K CB 0.532 33.065 32.500 0.055 0.000 1.068 102 K HN 0.342 nan 8.250 nan 0.000 0.470 103 L N 4.181 125.518 121.223 0.190 0.000 2.280 103 L HA 0.379 4.719 4.340 -0.000 0.000 0.287 103 L C -1.212 175.743 176.870 0.140 0.000 1.023 103 L CA 0.178 55.124 54.840 0.176 0.000 0.819 103 L CB 1.240 43.464 42.059 0.275 0.000 1.212 103 L HN 0.726 nan 8.230 nan 0.000 0.420 104 E N 5.001 125.269 120.200 0.113 0.000 2.221 104 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 104 E C -0.991 175.668 176.600 0.097 0.000 0.933 104 E CA -0.849 55.623 56.400 0.120 0.000 0.809 104 E CB 2.163 31.954 29.700 0.152 0.000 1.190 104 E HN 0.406 nan 8.360 nan 0.000 0.406 105 I N 1.667 122.289 120.570 0.086 0.000 2.460 105 I HA 0.318 4.488 4.170 -0.000 0.000 0.298 105 I C 0.056 176.200 176.117 0.045 0.000 0.989 105 I CA -0.710 60.612 61.300 0.036 0.000 1.173 105 I CB 1.166 39.155 38.000 -0.019 0.000 1.338 105 I HN 0.379 nan 8.210 nan 0.000 0.456 106 K N 5.584 125.984 120.400 0.000 0.000 2.110 106 K HA 0.712 5.032 4.320 -0.000 0.000 0.263 106 K C -0.192 176.271 176.600 -0.227 0.000 0.975 106 K CA -0.652 55.620 56.287 -0.025 0.000 0.895 106 K CB 2.261 34.786 32.500 0.042 0.000 1.060 106 K HN 0.688 nan 8.250 nan 0.000 0.448 107 R N -0.419 119.786 120.500 -0.491 0.000 2.762 107 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 107 R C -1.522 174.572 176.300 -0.344 0.000 1.038 107 R CA -1.055 54.762 56.100 -0.472 0.000 0.906 107 R CB 0.678 30.619 30.300 -0.600 0.000 1.259 107 R HN 0.537 nan 8.270 nan 0.000 0.457 108 A N 1.283 124.005 122.820 -0.164 0.000 2.440 108 A HA 0.217 4.536 4.320 -0.000 0.000 0.251 108 A C -0.385 177.279 177.584 0.134 0.000 1.089 108 A CA -0.280 51.759 52.037 0.004 0.000 0.779 108 A CB -0.041 18.965 19.000 0.010 0.000 1.022 108 A HN 0.642 nan 8.150 nan 0.000 0.492 109 D N 0.569 121.122 120.400 0.255 0.000 2.478 109 D HA 0.350 4.990 4.640 -0.000 0.000 0.234 109 D C 0.195 176.688 176.300 0.322 0.000 1.154 109 D CA 1.641 55.867 54.000 0.378 0.000 0.874 109 D CB 0.735 41.673 40.800 0.231 0.000 1.198 109 D HN 0.756 nan 8.370 nan 0.000 0.455 110 A N 0.715 123.796 122.820 0.434 0.000 2.459 110 A HA 0.623 4.942 4.320 -0.000 0.000 0.296 110 A C -0.586 177.201 177.584 0.338 0.000 1.039 110 A CA -0.642 51.584 52.037 0.316 0.000 0.698 110 A CB 1.580 20.731 19.000 0.251 0.000 1.261 110 A HN 0.547 nan 8.150 nan 0.000 0.405 111 A N 3.684 126.645 122.820 0.235 0.000 2.340 111 A HA 0.760 5.080 4.320 -0.000 0.000 0.268 111 A C -2.180 175.469 177.584 0.107 0.000 1.100 111 A CA -1.337 50.797 52.037 0.163 0.000 0.803 111 A CB -0.236 18.840 19.000 0.127 0.000 1.043 111 A HN 0.615 nan 8.150 nan 0.000 0.488 112 P HA 0.203 nan 4.420 nan 0.000 0.274 112 P C -0.516 176.819 177.300 0.059 0.000 1.231 112 P CA 0.005 63.154 63.100 0.082 0.000 0.790 112 P CB 0.707 32.358 31.700 -0.081 0.000 0.951 113 T N 1.547 116.156 114.554 0.091 0.000 2.753 113 T HA 0.307 4.657 4.350 -0.000 0.000 0.297 113 T C 0.127 174.871 174.700 0.073 0.000 0.981 113 T CA -0.309 61.832 62.100 0.069 0.000 0.956 113 T CB 0.228 69.142 68.868 0.076 0.000 0.936 113 T HN 0.079 nan 8.240 nan 0.000 0.463 114 V N 3.946 123.880 119.914 0.033 0.000 2.539 114 V HA 0.770 4.890 4.120 -0.000 0.000 0.292 114 V C 0.221 176.324 176.094 0.015 0.000 1.045 114 V CA -0.745 61.566 62.300 0.019 0.000 0.945 114 V CB 1.579 33.372 31.823 -0.050 0.000 0.993 114 V HN 1.016 nan 8.190 nan 0.000 0.464 115 S N 4.431 120.152 115.700 0.034 0.000 2.546 115 S HA 0.755 5.225 4.470 -0.000 0.000 0.272 115 S C -1.102 173.374 174.600 -0.207 0.000 1.140 115 S CA -0.641 57.505 58.200 -0.089 0.000 0.920 115 S CB 1.806 64.999 63.200 -0.013 0.000 1.083 115 S HN 0.712 nan 8.310 nan 0.000 0.476 116 I N 2.269 122.605 120.570 -0.391 0.000 2.603 116 I HA 0.756 4.926 4.170 -0.000 0.000 0.300 116 I C -1.891 173.868 176.117 -0.596 0.000 1.017 116 I CA -1.357 59.792 61.300 -0.252 0.000 1.098 116 I CB 1.341 39.361 38.000 0.034 0.000 1.279 116 I HN 0.764 nan 8.210 nan 0.000 0.437 117 F N 6.415 126.359 119.950 -0.011 0.000 2.539 117 F HA 0.550 5.077 4.527 -0.000 0.000 0.318 117 F C -2.354 173.315 175.800 -0.219 0.000 1.135 117 F CA -2.111 55.806 58.000 -0.138 0.000 0.915 117 F CB 1.376 40.284 39.000 -0.153 0.000 1.176 117 F HN 0.237 nan 8.300 nan 0.000 0.440 118 P HA 0.275 nan 4.420 nan 0.000 0.274 118 P C -2.609 174.533 177.300 -0.262 0.000 1.256 118 P CA -1.327 61.452 63.100 -0.535 0.000 0.795 118 P CB 0.160 31.351 31.700 -0.849 0.000 1.038 119 P HA 0.060 nan 4.420 nan 0.000 0.269 119 P C -0.252 176.911 177.300 -0.228 0.000 1.209 119 P CA 0.078 62.978 63.100 -0.334 0.000 0.776 119 P CB 0.162 31.512 31.700 -0.584 0.000 0.876 120 S N 0.342 115.944 115.700 -0.164 0.000 2.592 120 S HA 0.108 4.577 4.470 -0.000 0.000 0.271 120 S C 1.343 175.883 174.600 -0.100 0.000 1.326 120 S CA 0.009 58.143 58.200 -0.110 0.000 1.024 120 S CB 0.438 63.587 63.200 -0.086 0.000 0.921 120 S HN 0.466 nan 8.310 nan 0.000 0.527 121 S N 1.284 116.944 115.700 -0.066 0.000 2.400 121 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 121 S C 1.597 176.169 174.600 -0.047 0.000 1.025 121 S CA 1.003 59.175 58.200 -0.047 0.000 0.993 121 S CB -0.710 62.474 63.200 -0.025 0.000 0.808 121 S HN 0.862 nan 8.310 nan 0.000 0.478 122 E N 2.023 122.194 120.200 -0.048 0.000 2.077 122 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 122 E C 2.156 178.725 176.600 -0.051 0.000 0.989 122 E CA 1.274 57.648 56.400 -0.043 0.000 0.800 122 E CB -0.688 28.988 29.700 -0.040 0.000 0.746 122 E HN 0.791 nan 8.360 nan 0.000 0.452 123 Q N 0.788 120.545 119.800 -0.071 0.000 2.123 123 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 123 Q C 2.469 178.421 176.000 -0.080 0.000 0.966 123 Q CA 0.553 56.308 55.803 -0.080 0.000 0.845 123 Q CB -0.025 28.649 28.738 -0.106 0.000 0.907 123 Q HN 0.275 nan 8.270 nan 0.000 0.439 124 L N 0.702 121.872 121.223 -0.089 0.000 2.079 124 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 124 L C 2.729 179.579 176.870 -0.033 0.000 1.081 124 L CA 1.745 56.544 54.840 -0.068 0.000 0.752 124 L CB -0.925 41.100 42.059 -0.056 0.000 0.896 124 L HN 0.453 nan 8.230 nan 0.000 0.433 125 T N -3.541 110.996 114.554 -0.029 0.000 2.897 125 T HA -0.148 4.202 4.350 -0.000 0.000 0.271 125 T C 1.725 176.414 174.700 -0.018 0.000 1.084 125 T CA 1.243 63.333 62.100 -0.018 0.000 1.123 125 T CB -0.398 68.459 68.868 -0.017 0.000 0.865 125 T HN 0.442 nan 8.240 nan 0.000 0.496 126 S N -0.032 115.652 115.700 -0.026 0.000 2.605 126 S HA 0.467 4.936 4.470 -0.000 0.000 0.217 126 S C 1.764 176.352 174.600 -0.021 0.000 0.958 126 S CA 0.268 58.454 58.200 -0.024 0.000 0.919 126 S CB -0.582 62.600 63.200 -0.030 0.000 0.780 126 S HN 1.288 nan 8.310 nan 0.000 0.507 127 G N -0.172 108.616 108.800 -0.019 0.000 2.148 127 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.254 127 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.254 127 G C 0.318 175.207 174.900 -0.018 0.000 0.981 127 G CA -0.134 44.960 45.100 -0.010 0.000 0.670 127 G HN 1.185 nan 8.290 nan 0.000 0.528 128 G N -1.455 107.320 108.800 -0.040 0.000 2.600 128 G HA2 0.962 4.922 3.960 -0.000 0.000 0.303 128 G HA3 0.962 4.922 3.960 -0.000 0.000 0.303 128 G C -0.478 174.358 174.900 -0.106 0.000 1.253 128 G CA -0.111 44.954 45.100 -0.058 0.000 0.974 128 G HN 1.785 nan 8.290 nan 0.000 0.483 129 A N 0.339 123.074 122.820 -0.142 0.000 2.579 129 A HA 0.643 4.963 4.320 -0.000 0.000 0.288 129 A C -0.445 176.982 177.584 -0.261 0.000 1.079 129 A CA -0.434 51.439 52.037 -0.273 0.000 0.889 129 A CB 0.744 19.501 19.000 -0.405 0.000 1.439 129 A HN 0.823 nan 8.150 nan 0.000 0.399 130 S N 0.932 116.487 115.700 -0.243 0.000 2.462 130 S HA 0.595 5.065 4.470 -0.000 0.000 0.294 130 S C 0.063 174.529 174.600 -0.224 0.000 1.144 130 S CA -0.524 57.547 58.200 -0.214 0.000 1.088 130 S CB 1.500 64.606 63.200 -0.157 0.000 1.009 130 S HN 0.683 nan 8.310 nan 0.000 0.484 131 V N 3.917 123.691 119.914 -0.233 0.000 2.427 131 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 131 V C -0.164 175.926 176.094 -0.006 0.000 1.034 131 V CA -0.579 61.667 62.300 -0.090 0.000 0.893 131 V CB 1.442 33.233 31.823 -0.053 0.000 0.982 131 V HN 0.658 nan 8.190 nan 0.000 0.452 132 V N 3.897 123.895 119.914 0.141 0.000 2.555 132 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 132 V C -0.337 175.864 176.094 0.179 0.000 1.038 132 V CA -0.473 61.880 62.300 0.088 0.000 0.887 132 V CB 1.878 33.574 31.823 -0.212 0.000 0.991 132 V HN 1.005 nan 8.190 nan 0.000 0.434 133 c N 6.034 124.708 118.600 0.124 0.000 2.396 133 c HA 0.755 5.325 4.570 -0.000 0.000 0.321 133 c C -0.994 173.058 174.090 -0.063 0.000 1.233 133 c CA -0.627 55.704 56.329 0.004 0.000 1.440 133 c CB 0.236 42.679 42.510 -0.112 0.000 2.110 133 c HN 0.675 nan 8.230 nan 0.000 0.473 134 F N 6.320 126.380 119.950 0.183 0.000 2.427 134 F HA 0.582 5.109 4.527 -0.000 0.000 0.346 134 F C 0.037 175.872 175.800 0.058 0.000 1.120 134 F CA -1.123 56.955 58.000 0.130 0.000 1.033 134 F CB 1.301 40.420 39.000 0.199 0.000 1.126 134 F HN 0.209 nan 8.300 nan 0.000 0.462 135 L N 4.827 126.192 121.223 0.237 0.000 2.301 135 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 135 L C -0.497 176.549 176.870 0.294 0.000 1.022 135 L CA -0.261 54.658 54.840 0.131 0.000 0.854 135 L CB 0.615 42.623 42.059 -0.086 0.000 1.226 135 L HN 0.531 nan 8.230 nan 0.000 0.429 136 N N 2.655 121.503 118.700 0.247 0.000 2.405 136 N HA 0.242 4.982 4.740 -0.000 0.000 0.299 136 N C -0.062 175.567 175.510 0.199 0.000 1.075 136 N CA -0.503 52.666 53.050 0.198 0.000 0.884 136 N CB 1.366 39.913 38.487 0.099 0.000 1.194 136 N HN 0.384 nan 8.380 nan 0.000 0.491 137 N N 0.241 118.994 118.700 0.088 0.000 2.671 137 N HA -0.216 4.523 4.740 -0.000 0.000 0.261 137 N C -1.194 174.385 175.510 0.115 0.000 1.053 137 N CA 0.714 53.783 53.050 0.031 0.000 0.732 137 N CB -1.460 37.051 38.487 0.039 0.000 0.887 137 N HN 0.442 nan 8.380 nan 0.000 0.546 138 F N -1.839 118.171 119.950 0.099 0.000 2.613 138 F HA 0.877 5.404 4.527 -0.000 0.000 0.342 138 F C -0.275 175.707 175.800 0.302 0.000 1.066 138 F CA -1.468 56.576 58.000 0.073 0.000 1.002 138 F CB 1.251 40.113 39.000 -0.231 0.000 1.319 138 F HN 0.021 nan 8.300 nan 0.000 0.495 139 Y N 1.142 121.718 120.300 0.460 0.000 2.465 139 Y HA 0.409 4.959 4.550 -0.000 0.000 0.323 139 Y C -2.980 173.304 175.900 0.640 0.000 1.191 139 Y CA -2.052 56.341 58.100 0.489 0.000 1.082 139 Y CB 2.086 40.715 38.460 0.281 0.000 1.334 139 Y HN 0.524 nan 8.280 nan 0.000 0.449 140 P HA 0.059 nan 4.420 nan 0.000 0.282 140 P C -0.062 177.220 177.300 -0.030 0.000 1.286 140 P CA -0.008 62.612 63.100 -0.800 0.000 0.777 140 P CB 1.134 32.483 31.700 -0.585 0.000 1.184 141 K N -0.435 119.737 120.400 -0.379 0.000 2.211 141 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 141 K C 0.479 177.173 176.600 0.157 0.000 1.050 141 K CA 0.771 56.793 56.287 -0.441 0.000 0.945 141 K CB -0.480 31.215 32.500 -1.341 0.000 0.732 141 K HN 0.325 nan 8.250 nan 0.000 0.451 142 D N 1.389 121.812 120.400 0.038 0.000 2.349 142 D HA 0.063 4.703 4.640 -0.000 0.000 0.266 142 D C -0.794 175.658 176.300 0.253 0.000 1.293 142 D CA 0.404 54.452 54.000 0.079 0.000 0.926 142 D CB 0.045 40.824 40.800 -0.036 0.000 1.090 142 D HN 0.250 nan 8.370 nan 0.000 0.502 143 I N 2.907 123.658 120.570 0.302 0.000 3.006 143 I HA 0.327 4.497 4.170 -0.000 0.000 0.306 143 I C -1.430 174.780 176.117 0.155 0.000 1.250 143 I CA -0.949 60.454 61.300 0.173 0.000 0.996 143 I CB 2.082 39.955 38.000 -0.213 0.000 1.261 143 I HN 0.249 nan 8.210 nan 0.000 0.442 144 N N 4.493 123.217 118.700 0.040 0.000 2.314 144 N HA 0.544 5.284 4.740 -0.000 0.000 0.294 144 N C -1.959 173.515 175.510 -0.060 0.000 1.029 144 N CA -0.296 52.771 53.050 0.028 0.000 0.845 144 N CB 2.325 40.825 38.487 0.022 0.000 1.321 144 N HN 0.310 nan 8.380 nan 0.000 0.481 145 V N 3.012 122.890 119.914 -0.061 0.000 2.540 145 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 145 V C -0.169 175.858 176.094 -0.111 0.000 1.035 145 V CA -0.780 61.427 62.300 -0.155 0.000 0.873 145 V CB 1.762 33.465 31.823 -0.199 0.000 0.992 145 V HN 0.621 nan 8.190 nan 0.000 0.428 146 K N 3.568 123.858 120.400 -0.184 0.000 2.397 146 K HA 0.498 4.818 4.320 -0.000 0.000 0.253 146 K C -1.881 174.600 176.600 -0.200 0.000 0.932 146 K CA -0.569 55.660 56.287 -0.096 0.000 0.795 146 K CB 1.713 34.177 32.500 -0.059 0.000 1.159 146 K HN 0.598 nan 8.250 nan 0.000 0.424 147 W N 3.002 124.289 121.300 -0.021 0.000 2.551 147 W HA 0.447 5.106 4.660 -0.000 0.000 0.330 147 W C -0.332 176.160 176.519 -0.045 0.000 1.063 147 W CA -0.512 56.821 57.345 -0.020 0.000 1.222 147 W CB 1.700 31.161 29.460 0.001 0.000 1.349 147 W HN 0.316 nan 8.180 nan 0.000 0.536 148 K N 2.943 123.462 120.400 0.198 0.000 2.468 148 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 148 K C -1.543 175.034 176.600 -0.039 0.000 0.932 148 K CA -1.012 55.300 56.287 0.042 0.000 0.794 148 K CB 2.202 34.682 32.500 -0.034 0.000 1.241 148 K HN 0.186 nan 8.250 nan 0.000 0.428 149 I N 2.832 123.303 120.570 -0.164 0.000 2.389 149 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 149 I C -0.486 175.404 176.117 -0.378 0.000 0.999 149 I CA -0.153 60.902 61.300 -0.408 0.000 1.129 149 I CB 1.537 39.245 38.000 -0.486 0.000 1.288 149 I HN 0.613 nan 8.210 nan 0.000 0.444 150 D N 5.277 125.451 120.400 -0.378 0.000 2.772 150 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 150 D C 1.292 177.499 176.300 -0.155 0.000 1.143 150 D CA 1.691 55.556 54.000 -0.225 0.000 0.700 150 D CB -1.127 39.586 40.800 -0.146 0.000 1.076 150 D HN 1.139 nan 8.370 nan 0.000 0.430 151 G N -1.181 107.528 108.800 -0.150 0.000 2.184 151 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 151 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 151 G C 0.326 175.176 174.900 -0.084 0.000 0.975 151 G CA 0.716 45.755 45.100 -0.101 0.000 0.642 151 G HN 0.882 nan 8.290 nan 0.000 0.536 152 S N -0.046 115.592 115.700 -0.102 0.000 2.454 152 S HA 0.529 4.999 4.470 -0.000 0.000 0.306 152 S C 0.195 174.757 174.600 -0.062 0.000 1.100 152 S CA -0.211 57.942 58.200 -0.078 0.000 1.087 152 S CB 1.317 64.465 63.200 -0.087 0.000 1.019 152 S HN 0.455 nan 8.310 nan 0.000 0.480 153 E N 2.291 122.474 120.200 -0.029 0.000 2.437 153 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 153 E C -0.483 176.123 176.600 0.010 0.000 1.030 153 E CA 0.167 56.570 56.400 0.005 0.000 0.934 153 E CB 0.464 30.171 29.700 0.012 0.000 0.943 153 E HN 0.366 nan 8.360 nan 0.000 0.444 154 R N 0.945 121.479 120.500 0.057 0.000 2.621 154 R HA 0.138 4.478 4.340 -0.000 0.000 0.284 154 R C -0.232 176.115 176.300 0.077 0.000 0.998 154 R CA -0.183 55.941 56.100 0.041 0.000 0.895 154 R CB 1.283 31.593 30.300 0.018 0.000 1.195 154 R HN 0.659 nan 8.270 nan 0.000 0.450 155 Q N 0.366 120.192 119.800 0.044 0.000 2.171 155 Q HA 0.310 4.650 4.340 -0.000 0.000 0.250 155 Q C -0.411 175.603 176.000 0.024 0.000 0.791 155 Q CA -0.454 55.383 55.803 0.056 0.000 0.950 155 Q CB 0.567 29.341 28.738 0.061 0.000 1.151 155 Q HN 0.280 nan 8.270 nan 0.000 0.480 156 N N 1.621 120.324 118.700 0.004 0.000 2.497 156 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 156 N C 0.651 176.141 175.510 -0.034 0.000 1.142 156 N CA 1.314 54.360 53.050 -0.006 0.000 0.965 156 N CB 1.303 39.788 38.487 -0.003 0.000 1.077 156 N HN 0.500 nan 8.380 nan 0.000 0.462 157 G N 0.100 108.879 108.800 -0.035 0.000 2.132 157 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 157 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 157 G C -0.293 174.545 174.900 -0.105 0.000 0.989 157 G CA -0.142 44.919 45.100 -0.065 0.000 0.676 157 G HN 0.456 nan 8.290 nan 0.000 0.522 158 V N 1.246 121.119 119.914 -0.068 0.000 2.472 158 V HA 0.747 4.867 4.120 -0.000 0.000 0.290 158 V C 0.526 176.628 176.094 0.013 0.000 1.037 158 V CA -0.583 61.681 62.300 -0.059 0.000 0.908 158 V CB 1.824 33.660 31.823 0.022 0.000 0.985 158 V HN 0.292 nan 8.190 nan 0.000 0.454 159 L N 4.921 126.160 121.223 0.026 0.000 2.409 159 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 159 L C -0.798 176.123 176.870 0.085 0.000 0.980 159 L CA -0.552 54.323 54.840 0.058 0.000 0.826 159 L CB 2.176 44.256 42.059 0.036 0.000 1.268 159 L HN 0.591 nan 8.230 nan 0.000 0.407 160 N N 1.513 120.276 118.700 0.106 0.000 2.269 160 N HA 0.491 5.231 4.740 -0.000 0.000 0.304 160 N C -1.175 174.403 175.510 0.114 0.000 1.072 160 N CA -0.389 52.692 53.050 0.051 0.000 0.802 160 N CB 2.539 41.032 38.487 0.011 0.000 1.348 160 N HN 0.425 nan 8.380 nan 0.000 0.484 161 S N 1.278 116.998 115.700 0.035 0.000 2.571 161 S HA 0.550 5.020 4.470 -0.000 0.000 0.284 161 S C -1.573 173.111 174.600 0.140 0.000 1.128 161 S CA -0.729 57.579 58.200 0.179 0.000 0.970 161 S CB 0.859 64.147 63.200 0.146 0.000 1.039 161 S HN 0.420 nan 8.310 nan 0.000 0.485 162 W N 3.220 124.602 121.300 0.136 0.000 2.606 162 W HA 0.368 5.028 4.660 -0.000 0.000 0.332 162 W C 0.621 177.219 176.519 0.133 0.000 1.052 162 W CA -0.685 56.756 57.345 0.159 0.000 1.223 162 W CB 1.969 31.515 29.460 0.143 0.000 1.383 162 W HN 0.799 nan 8.180 nan 0.000 0.524 163 T N -0.956 113.807 114.554 0.349 0.000 2.874 163 T HA 0.189 4.539 4.350 -0.000 0.000 0.281 163 T C 0.175 175.037 174.700 0.270 0.000 0.994 163 T CA -0.654 61.579 62.100 0.221 0.000 1.015 163 T CB 1.560 70.498 68.868 0.116 0.000 1.028 163 T HN 0.224 nan 8.240 nan 0.000 0.523 164 D N 0.496 120.997 120.400 0.168 0.000 2.384 164 D HA 0.093 4.733 4.640 -0.000 0.000 0.244 164 D C 0.458 176.790 176.300 0.053 0.000 1.251 164 D CA -0.176 53.922 54.000 0.162 0.000 0.961 164 D CB 0.497 41.347 40.800 0.084 0.000 1.116 164 D HN 0.647 nan 8.370 nan 0.000 0.484 165 Q N 0.407 120.163 119.800 -0.074 0.000 2.432 165 Q HA -0.043 4.297 4.340 -0.000 0.000 0.264 165 Q C -0.337 175.493 176.000 -0.283 0.000 1.035 165 Q CA 0.132 55.616 55.803 -0.530 0.000 0.908 165 Q CB 0.660 29.121 28.738 -0.463 0.000 1.280 165 Q HN 0.292 nan 8.270 nan 0.000 0.455 166 D N 0.935 121.142 120.400 -0.322 0.000 2.348 166 D HA 0.038 4.678 4.640 -0.000 0.000 0.253 166 D C -0.095 176.127 176.300 -0.129 0.000 1.161 166 D CA 0.136 54.030 54.000 -0.178 0.000 0.876 166 D CB 1.222 41.921 40.800 -0.169 0.000 1.160 166 D HN 0.519 nan 8.370 nan 0.000 0.459 167 S N 2.888 118.541 115.700 -0.079 0.000 2.522 167 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 167 S C 1.505 176.078 174.600 -0.044 0.000 0.986 167 S CA 0.499 58.670 58.200 -0.049 0.000 0.929 167 S CB 0.383 63.567 63.200 -0.025 0.000 0.769 167 S HN 0.484 nan 8.310 nan 0.000 0.529 168 K N 1.714 122.082 120.400 -0.053 0.000 2.020 168 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 168 K C 0.905 177.474 176.600 -0.052 0.000 1.038 168 K CA 1.409 57.670 56.287 -0.044 0.000 0.947 168 K CB -0.139 32.336 32.500 -0.042 0.000 0.744 168 K HN 0.306 nan 8.250 nan 0.000 0.442 169 D N -0.845 119.514 120.400 -0.068 0.000 2.535 169 D HA 0.117 4.757 4.640 -0.000 0.000 0.229 169 D C -0.428 175.806 176.300 -0.110 0.000 1.238 169 D CA -0.246 53.710 54.000 -0.074 0.000 0.824 169 D CB 0.622 41.390 40.800 -0.054 0.000 1.045 169 D HN -0.009 nan 8.370 nan 0.000 0.500 170 S N -0.865 114.753 115.700 -0.136 0.000 3.358 170 S HA -0.209 4.261 4.470 -0.000 0.000 0.309 170 S C 0.729 175.195 174.600 -0.222 0.000 1.247 170 S CA 1.270 59.358 58.200 -0.187 0.000 0.961 170 S CB -2.582 60.511 63.200 -0.178 0.000 1.074 170 S HN 0.850 nan 8.310 nan 0.000 0.625 171 T N -1.433 113.003 114.554 -0.197 0.000 2.862 171 T HA 0.727 5.077 4.350 -0.000 0.000 0.276 171 T C -0.225 174.227 174.700 -0.413 0.000 0.974 171 T CA -0.589 61.425 62.100 -0.144 0.000 0.966 171 T CB 0.885 69.714 68.868 -0.065 0.000 1.072 171 T HN 0.174 nan 8.240 nan 0.000 0.538 172 Y N -0.888 119.206 120.300 -0.343 0.000 2.549 172 Y HA 0.669 5.219 4.550 -0.000 0.000 0.339 172 Y C 0.522 175.951 175.900 -0.784 0.000 1.053 172 Y CA -0.827 56.977 58.100 -0.493 0.000 1.105 172 Y CB 2.612 40.759 38.460 -0.522 0.000 1.258 172 Y HN 0.770 nan 8.280 nan 0.000 0.478 173 S N 1.815 117.412 115.700 -0.172 0.000 2.595 173 S HA 0.832 5.302 4.470 -0.000 0.000 0.281 173 S C -1.225 173.489 174.600 0.190 0.000 1.117 173 S CA -0.862 57.357 58.200 0.033 0.000 0.873 173 S CB 1.898 65.112 63.200 0.025 0.000 1.108 173 S HN 0.599 nan 8.310 nan 0.000 0.477 174 M N -0.020 119.716 119.600 0.226 0.000 2.520 174 M HA 0.754 5.234 4.480 -0.000 0.000 0.280 174 M C -1.181 175.135 176.300 0.026 0.000 1.232 174 M CA -0.424 54.843 55.300 -0.056 0.000 0.892 174 M CB 1.928 34.144 32.600 -0.640 0.000 1.728 174 M HN 0.383 nan 8.290 nan 0.000 0.475 175 S N 0.874 116.579 115.700 0.009 0.000 2.503 175 S HA 0.843 5.313 4.470 -0.000 0.000 0.301 175 S C -1.429 173.194 174.600 0.039 0.000 1.087 175 S CA -0.464 57.839 58.200 0.171 0.000 1.042 175 S CB 1.541 64.916 63.200 0.292 0.000 1.043 175 S HN 0.869 nan 8.310 nan 0.000 0.489 176 S N 2.790 118.552 115.700 0.102 0.000 2.647 176 S HA 0.651 5.121 4.470 -0.000 0.000 0.300 176 S C -1.120 173.658 174.600 0.297 0.000 1.129 176 S CA -0.419 57.897 58.200 0.195 0.000 1.029 176 S CB 1.119 64.471 63.200 0.252 0.000 1.007 176 S HN 0.727 nan 8.310 nan 0.000 0.484 177 T N 4.927 119.571 114.554 0.150 0.000 2.807 177 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 177 T C -1.086 173.476 174.700 -0.230 0.000 0.993 177 T CA -0.431 61.663 62.100 -0.010 0.000 0.970 177 T CB 1.182 70.031 68.868 -0.031 0.000 0.950 177 T HN 0.528 nan 8.240 nan 0.000 0.441 178 L N 3.728 124.614 121.223 -0.562 0.000 2.298 178 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 178 L C -0.447 176.183 176.870 -0.400 0.000 1.013 178 L CA 0.073 54.489 54.840 -0.707 0.000 0.824 178 L CB 1.226 42.434 42.059 -1.418 0.000 1.221 178 L HN 0.569 nan 8.230 nan 0.000 0.418 179 T N 6.450 120.858 114.554 -0.244 0.000 2.771 179 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 179 T C -0.190 174.448 174.700 -0.104 0.000 0.982 179 T CA -0.294 61.711 62.100 -0.159 0.000 0.978 179 T CB 0.905 69.705 68.868 -0.113 0.000 0.930 179 T HN 0.483 nan 8.240 nan 0.000 0.447 180 L N 1.761 122.941 121.223 -0.072 0.000 2.257 180 L HA 0.692 5.032 4.340 -0.000 0.000 0.257 180 L C 0.786 177.659 176.870 0.005 0.000 1.033 180 L CA -1.369 53.471 54.840 0.000 0.000 0.835 180 L CB 1.838 43.949 42.059 0.087 0.000 1.398 180 L HN 0.620 nan 8.230 nan 0.000 0.429 181 T N -3.383 111.197 114.554 0.043 0.000 2.913 181 T HA 0.183 4.532 4.350 -0.000 0.000 0.287 181 T C 0.715 175.460 174.700 0.075 0.000 1.008 181 T CA -0.657 61.465 62.100 0.036 0.000 1.067 181 T CB 1.664 70.555 68.868 0.040 0.000 0.996 181 T HN 0.718 nan 8.240 nan 0.000 0.513 182 K N 0.609 121.043 120.400 0.056 0.000 2.103 182 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 182 K C 1.201 177.890 176.600 0.148 0.000 1.048 182 K CA 1.767 58.115 56.287 0.103 0.000 0.930 182 K CB -0.258 32.275 32.500 0.056 0.000 0.716 182 K HN 0.625 nan 8.250 nan 0.000 0.444 183 D N 0.877 121.332 120.400 0.092 0.000 2.178 183 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 183 D C 1.710 178.059 176.300 0.082 0.000 0.974 183 D CA 0.939 54.981 54.000 0.071 0.000 0.841 183 D CB -0.016 40.808 40.800 0.040 0.000 0.953 183 D HN 0.396 nan 8.370 nan 0.000 0.478 184 E N -0.196 120.075 120.200 0.119 0.000 2.031 184 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 184 E C 2.051 178.809 176.600 0.262 0.000 0.994 184 E CA 0.745 57.245 56.400 0.167 0.000 0.800 184 E CB -0.216 29.588 29.700 0.172 0.000 0.752 184 E HN 0.301 nan 8.360 nan 0.000 0.447 185 Y N 2.004 122.397 120.300 0.155 0.000 2.128 185 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 185 Y C 1.782 177.810 175.900 0.214 0.000 1.154 185 Y CA 1.852 60.077 58.100 0.208 0.000 1.149 185 Y CB -0.027 38.466 38.460 0.055 0.000 0.976 185 Y HN 0.027 nan 8.280 nan 0.000 0.505 186 E N -0.424 119.821 120.200 0.075 0.000 2.418 186 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 186 E C 1.900 178.441 176.600 -0.099 0.000 1.026 186 E CA 0.286 56.660 56.400 -0.044 0.000 0.862 186 E CB -0.073 29.653 29.700 0.042 0.000 0.799 186 E HN 0.490 nan 8.360 nan 0.000 0.518 187 R N 0.220 120.631 120.500 -0.148 0.000 2.313 187 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 187 R C 0.414 176.340 176.300 -0.623 0.000 0.958 187 R CA 0.405 56.297 56.100 -0.347 0.000 1.047 187 R CB 0.255 30.317 30.300 -0.397 0.000 0.955 187 R HN 0.173 nan 8.270 nan 0.000 0.481 188 H N -1.619 117.417 119.070 -0.057 0.000 2.864 188 H HA 0.338 4.894 4.556 -0.000 0.000 0.354 188 H C 0.297 175.542 175.328 -0.139 0.000 1.208 188 H CA -0.749 55.222 56.048 -0.129 0.000 1.191 188 H CB 1.638 31.279 29.762 -0.202 0.000 1.889 188 H HN -0.093 nan 8.280 nan 0.000 0.574 189 N N -0.651 117.999 118.700 -0.083 0.000 2.272 189 N HA -0.024 4.716 4.740 -0.000 0.000 0.228 189 N C -0.109 175.321 175.510 -0.133 0.000 1.206 189 N CA 0.180 53.193 53.050 -0.060 0.000 0.855 189 N CB 1.430 39.891 38.487 -0.042 0.000 1.248 189 N HN 0.215 nan 8.380 nan 0.000 0.476 190 S N 0.352 115.834 115.700 -0.364 0.000 2.449 190 S HA 0.549 5.019 4.470 -0.000 0.000 0.310 190 S C -1.621 172.538 174.600 -0.735 0.000 1.096 190 S CA -0.393 57.576 58.200 -0.385 0.000 1.095 190 S CB 0.329 63.384 63.200 -0.242 0.000 1.007 190 S HN 0.082 nan 8.310 nan 0.000 0.474 191 Y N 2.289 122.307 120.300 -0.471 0.000 2.331 191 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 191 Y C 0.447 176.164 175.900 -0.305 0.000 0.960 191 Y CA -0.596 57.252 58.100 -0.421 0.000 1.130 191 Y CB 2.356 40.352 38.460 -0.773 0.000 1.164 191 Y HN 0.478 nan 8.280 nan 0.000 0.458 192 T N 2.318 116.888 114.554 0.027 0.000 2.893 192 T HA 0.369 4.719 4.350 -0.000 0.000 0.293 192 T C -1.469 173.137 174.700 -0.157 0.000 1.027 192 T CA -0.616 61.454 62.100 -0.050 0.000 0.988 192 T CB 1.400 70.212 68.868 -0.093 0.000 1.043 192 T HN 0.713 nan 8.240 nan 0.000 0.461 193 c N 3.577 121.966 118.600 -0.350 0.000 2.322 193 c HA 0.619 5.189 4.570 -0.000 0.000 0.324 193 c C -0.482 173.355 174.090 -0.421 0.000 1.249 193 c CA -0.402 55.500 56.329 -0.713 0.000 1.453 193 c CB -0.667 41.367 42.510 -0.794 0.000 2.145 193 c HN 0.946 nan 8.230 nan 0.000 0.466 194 E N 3.665 123.634 120.200 -0.385 0.000 2.176 194 E HA 0.624 4.974 4.350 -0.000 0.000 0.267 194 E C -0.676 175.788 176.600 -0.226 0.000 0.893 194 E CA -0.270 55.987 56.400 -0.238 0.000 0.761 194 E CB 1.948 31.551 29.700 -0.162 0.000 1.133 194 E HN 0.831 nan 8.360 nan 0.000 0.409 195 A N 2.791 125.501 122.820 -0.184 0.000 2.287 195 A HA 0.496 4.816 4.320 -0.000 0.000 0.317 195 A C -0.438 177.083 177.584 -0.105 0.000 1.220 195 A CA -0.596 51.337 52.037 -0.173 0.000 0.835 195 A CB 1.003 19.876 19.000 -0.211 0.000 1.180 195 A HN 0.479 nan 8.150 nan 0.000 0.500 196 T N 3.111 117.621 114.554 -0.074 0.000 2.758 196 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 196 T C -0.494 174.230 174.700 0.039 0.000 0.981 196 T CA -0.059 62.030 62.100 -0.019 0.000 0.965 196 T CB 0.303 69.159 68.868 -0.020 0.000 0.927 196 T HN 0.718 nan 8.240 nan 0.000 0.448 197 H N 2.026 121.053 119.070 -0.072 0.000 2.747 197 H HA 0.275 4.831 4.556 -0.000 0.000 0.371 197 H C 1.091 176.410 175.328 -0.015 0.000 1.161 197 H CA -0.927 55.087 56.048 -0.056 0.000 1.167 197 H CB 1.757 31.481 29.762 -0.062 0.000 1.732 197 H HN 0.652 nan 8.280 nan 0.000 0.544 198 K N 0.448 120.594 120.400 -0.423 0.000 2.218 198 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 198 K C 1.172 177.678 176.600 -0.157 0.000 1.046 198 K CA 2.100 58.226 56.287 -0.268 0.000 0.933 198 K CB -0.349 31.973 32.500 -0.297 0.000 0.728 198 K HN 0.521 nan 8.250 nan 0.000 0.454 199 T N -1.717 112.752 114.554 -0.141 0.000 3.052 199 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 199 T C 0.676 175.410 174.700 0.057 0.000 1.147 199 T CA 0.557 62.692 62.100 0.058 0.000 1.089 199 T CB -0.177 68.854 68.868 0.271 0.000 0.875 199 T HN 0.285 nan 8.240 nan 0.000 0.541 200 S N -0.250 115.468 115.700 0.030 0.000 2.606 200 S HA 0.372 4.842 4.470 -0.000 0.000 0.290 200 S C 0.705 175.309 174.600 0.008 0.000 1.103 200 S CA -0.075 58.139 58.200 0.023 0.000 0.870 200 S CB 1.048 64.269 63.200 0.036 0.000 1.077 200 S HN 0.356 nan 8.310 nan 0.000 0.448 201 T N 0.457 115.011 114.554 0.001 0.000 3.088 201 T HA 0.249 4.599 4.350 -0.000 0.000 0.259 201 T C 0.493 175.189 174.700 -0.007 0.000 1.122 201 T CA 0.346 62.443 62.100 -0.006 0.000 1.095 201 T CB -0.145 68.719 68.868 -0.007 0.000 0.930 201 T HN 0.393 nan 8.240 nan 0.000 0.508 202 S N 3.612 119.310 115.700 -0.003 0.000 2.422 202 S HA 0.506 4.976 4.470 -0.000 0.000 0.308 202 S C -2.579 172.014 174.600 -0.012 0.000 1.097 202 S CA -1.091 57.104 58.200 -0.009 0.000 1.099 202 S CB 1.136 64.333 63.200 -0.006 0.000 0.976 202 S HN 0.299 nan 8.310 nan 0.000 0.471 203 P HA 0.138 nan 4.420 nan 0.000 0.267 203 P C -0.624 176.649 177.300 -0.044 0.000 1.200 203 P CA -0.163 62.913 63.100 -0.040 0.000 0.772 203 P CB 0.321 31.988 31.700 -0.056 0.000 0.855 204 I N 2.312 122.849 120.570 -0.056 0.000 2.337 204 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 204 I C -0.118 175.948 176.117 -0.084 0.000 1.046 204 I CA -0.438 60.828 61.300 -0.056 0.000 1.324 204 I CB 0.667 38.633 38.000 -0.057 0.000 1.409 204 I HN -0.018 nan 8.210 nan 0.000 0.494 205 V N 7.505 127.376 119.914 -0.073 0.000 2.398 205 V HA 0.455 4.575 4.120 -0.000 0.000 0.286 205 V C 0.070 176.118 176.094 -0.078 0.000 1.026 205 V CA -0.695 61.552 62.300 -0.088 0.000 0.868 205 V CB 1.594 33.373 31.823 -0.073 0.000 0.982 205 V HN 0.533 nan 8.190 nan 0.000 0.443 206 K N 3.038 123.379 120.400 -0.099 0.000 2.371 206 K HA 0.838 5.158 4.320 -0.000 0.000 0.251 206 K C -0.545 176.026 176.600 -0.048 0.000 0.934 206 K CA -0.349 55.897 56.287 -0.068 0.000 0.798 206 K CB 2.338 34.788 32.500 -0.082 0.000 1.204 206 K HN 0.948 nan 8.250 nan 0.000 0.427 207 S N 0.717 116.423 115.700 0.011 0.000 2.636 207 S HA 0.811 5.281 4.470 -0.000 0.000 0.268 207 S C -1.159 173.533 174.600 0.153 0.000 1.159 207 S CA -0.990 57.227 58.200 0.029 0.000 0.815 207 S CB 1.199 64.363 63.200 -0.060 0.000 1.130 207 S HN 0.498 nan 8.310 nan 0.000 0.471 208 F N -0.670 119.336 119.950 0.093 0.000 2.686 208 F HA 0.727 5.254 4.527 -0.000 0.000 0.311 208 F C -1.224 174.662 175.800 0.143 0.000 1.128 208 F CA -0.905 57.150 58.000 0.092 0.000 0.946 208 F CB 1.222 40.274 39.000 0.087 0.000 1.336 208 F HN 0.746 nan 8.300 nan 0.000 0.457 209 N N 1.401 120.278 118.700 0.297 0.000 2.362 209 N HA 0.365 5.105 4.740 -0.000 0.000 0.298 209 N C 0.426 176.179 175.510 0.404 0.000 1.048 209 N CA -0.511 52.658 53.050 0.198 0.000 0.858 209 N CB 2.302 40.853 38.487 0.108 0.000 1.218 209 N HN 0.870 nan 8.380 nan 0.000 0.488 210 R N 2.224 122.939 120.500 0.358 0.000 2.117 210 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 210 R C 0.489 176.908 176.300 0.198 0.000 1.143 210 R CA 1.854 58.148 56.100 0.322 0.000 0.968 210 R CB -0.073 30.303 30.300 0.127 0.000 0.863 210 R HN 0.641 nan 8.270 nan 0.000 0.444 211 N N 0.213 118.997 118.700 0.138 0.000 2.251 211 N HA 0.035 4.774 4.740 -0.000 0.000 0.217 211 N C -0.679 174.883 175.510 0.085 0.000 1.124 211 N CA -0.206 52.899 53.050 0.091 0.000 0.843 211 N CB 0.513 39.034 38.487 0.058 0.000 1.024 211 N HN 0.173 nan 8.380 nan 0.000 0.501 212 E N 0.403 120.672 120.200 0.115 0.000 2.458 212 E HA 0.007 4.357 4.350 -0.000 0.000 0.264 212 E C -0.394 176.245 176.600 0.064 0.000 1.097 212 E CA 0.233 56.689 56.400 0.093 0.000 0.973 212 E CB 0.644 30.417 29.700 0.122 0.000 0.963 212 E HN 0.218 nan 8.360 nan 0.000 0.451 213 C N 0.000 119.329 119.300 0.049 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.039 59.018 0.035 0.000 1.963 213 C CB 0.000 27.757 27.740 0.028 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568