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 2ixt_1_A DATA FIRST_RESID 1 DATA SEQUENCE RASQQIPWGI KAIYNNDTLT STTGGSGINI AVLDTGVNTS HPDLVNNVEQ DATA SEQUENCE CKDFTGATTP INNSCTDRNG HGTHVAGTAL ADGGSDQAGI YGVAPDADLW DATA SEQUENCE AYKVLLDSGS GYSDDIAAAI RHAADQATAT GTKTIISMSL GSSANNSLIS DATA SEQUENCE SAVNYAYSKG VLIVAAAGNS GYSQGTIGYP GALPNAIAVA ALENVQQNGT DATA SEQUENCE YRVADYSSRG YISTAGDYVI QEGDIEISAP GSSVYSTWYN GGYNTISGTS DATA SEQUENCE MATPHVSGLA AKIWAENPSL SNTQLRSNLQ ERAKSVDIKG GYGAAIGDDY DATA SEQUENCE ASGFGFARV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.441 176.300 0.235 0.000 0.893 1 R CA 0.000 56.217 56.100 0.195 0.000 0.921 1 R CB 0.000 30.454 30.300 0.256 0.000 0.687 2 A N 1.619 124.476 122.820 0.062 0.000 2.294 2 A HA 0.558 4.935 4.320 0.095 0.000 0.316 2 A C 0.607 178.153 177.584 -0.063 0.000 1.359 2 A CA -0.401 51.517 52.037 -0.199 0.000 0.956 2 A CB 1.189 19.992 19.000 -0.329 0.000 1.155 2 A HN 0.326 nan 8.150 nan 0.000 0.544 3 S N 0.992 116.677 115.700 -0.024 0.000 2.420 3 S HA -0.127 4.401 4.470 0.095 0.000 0.237 3 S C 0.856 175.348 174.600 -0.179 0.000 1.023 3 S CA 1.655 59.791 58.200 -0.105 0.000 0.991 3 S CB -0.090 62.995 63.200 -0.191 0.000 0.792 3 S HN 0.841 nan 8.310 nan 0.000 0.488 4 Q N -0.632 119.035 119.800 -0.222 0.000 2.281 4 Q HA 0.260 4.658 4.340 0.095 0.000 0.263 4 Q C -0.480 175.496 176.000 -0.041 0.000 0.989 4 Q CA -0.410 55.288 55.803 -0.175 0.000 0.852 4 Q CB 1.050 29.583 28.738 -0.341 0.000 1.337 4 Q HN 0.113 nan 8.270 nan 0.000 0.418 5 Q N 2.619 122.426 119.800 0.012 0.000 2.373 5 Q HA 0.235 4.632 4.340 0.095 0.000 0.210 5 Q C 0.137 176.224 176.000 0.144 0.000 0.913 5 Q CA 0.473 56.329 55.803 0.087 0.000 0.911 5 Q CB 1.067 29.897 28.738 0.154 0.000 1.040 5 Q HN 0.508 nan 8.270 nan 0.000 0.521 6 I N 2.203 122.820 120.570 0.078 0.000 2.537 6 I HA 0.351 4.579 4.170 0.095 0.000 0.276 6 I C -2.533 173.621 176.117 0.062 0.000 1.063 6 I CA -2.507 58.823 61.300 0.050 0.000 1.144 6 I CB 0.754 38.741 38.000 -0.022 0.000 1.252 6 I HN -0.206 nan 8.210 nan 0.000 0.480 7 P HA -0.010 nan 4.420 nan 0.000 0.271 7 P C 1.305 178.673 177.300 0.113 0.000 1.233 7 P CA -0.094 63.072 63.100 0.110 0.000 0.789 7 P CB 0.503 32.267 31.700 0.106 0.000 0.951 8 W N 0.940 122.296 121.300 0.092 0.000 2.342 8 W HA -0.117 4.600 4.660 0.095 0.000 0.297 8 W C 1.270 177.850 176.519 0.102 0.000 1.213 8 W CA 1.616 59.014 57.345 0.088 0.000 1.251 8 W CB -2.065 27.441 29.460 0.076 0.000 1.136 8 W HN 0.375 nan 8.180 nan 0.000 0.526 9 G N 1.841 110.124 108.800 -0.861 0.000 2.421 9 G HA2 -0.154 3.863 3.960 0.095 0.000 0.217 9 G HA3 -0.154 3.863 3.960 0.095 0.000 0.217 9 G C 1.495 176.292 174.900 -0.173 0.000 1.143 9 G CA 1.142 45.664 45.100 -0.964 0.000 0.784 9 G HN 0.128 nan 8.290 nan 0.000 0.541 10 I N 1.040 121.626 120.570 0.028 0.000 2.202 10 I HA -0.081 4.147 4.170 0.095 0.000 0.242 10 I C 2.541 178.754 176.117 0.159 0.000 1.091 10 I CA 1.128 62.509 61.300 0.135 0.000 1.368 10 I CB -0.979 37.047 38.000 0.044 0.000 1.058 10 I HN 0.196 nan 8.210 nan 0.000 0.410 11 K N 0.989 121.458 120.400 0.114 0.000 2.063 11 K HA -0.138 4.240 4.320 0.095 0.000 0.208 11 K C 2.235 178.966 176.600 0.218 0.000 1.048 11 K CA 1.643 58.022 56.287 0.154 0.000 0.928 11 K CB -0.209 32.389 32.500 0.163 0.000 0.713 11 K HN 0.305 nan 8.250 nan 0.000 0.442 12 A N 1.408 124.364 122.820 0.228 0.000 1.873 12 A HA -0.141 4.237 4.320 0.095 0.000 0.215 12 A C 2.121 179.846 177.584 0.234 0.000 1.186 12 A CA 1.170 53.380 52.037 0.289 0.000 0.616 12 A CB -0.471 18.645 19.000 0.194 0.000 0.823 12 A HN 0.304 nan 8.150 nan 0.000 0.442 13 I N -2.210 118.487 120.570 0.211 0.000 2.546 13 I HA -0.171 4.056 4.170 0.095 0.000 0.255 13 I C 1.797 177.879 176.117 -0.057 0.000 1.163 13 I CA 1.071 62.403 61.300 0.054 0.000 1.457 13 I CB 0.031 38.132 38.000 0.168 0.000 1.092 13 I HN 0.423 nan 8.210 nan 0.000 0.434 14 Y N 0.698 120.988 120.300 -0.017 0.000 2.546 14 Y HA 0.010 4.618 4.550 0.096 0.000 0.287 14 Y C 1.163 177.047 175.900 -0.027 0.000 1.158 14 Y CA 0.336 58.420 58.100 -0.027 0.000 1.307 14 Y CB -0.406 38.048 38.460 -0.010 0.000 1.036 14 Y HN 0.260 nan 8.280 nan 0.000 0.532 15 N N 1.716 120.478 118.700 0.103 0.000 2.725 15 N HA -0.251 4.546 4.740 0.095 0.000 0.251 15 N C -1.344 174.229 175.510 0.106 0.000 1.031 15 N CA 0.742 53.844 53.050 0.086 0.000 0.720 15 N CB -1.404 37.086 38.487 0.004 0.000 0.930 15 N HN 0.375 nan 8.380 nan 0.000 0.543 16 N N 0.190 118.971 118.700 0.136 0.000 2.594 16 N HA 0.194 4.991 4.740 0.095 0.000 0.280 16 N C -0.060 175.503 175.510 0.089 0.000 1.156 16 N CA -0.488 52.621 53.050 0.099 0.000 0.831 16 N CB 1.072 39.615 38.487 0.094 0.000 1.379 16 N HN 0.125 nan 8.380 nan 0.000 0.536 17 D N 1.342 121.792 120.400 0.083 0.000 2.350 17 D HA -0.063 4.634 4.640 0.095 0.000 0.216 17 D C 0.944 177.273 176.300 0.048 0.000 0.968 17 D CA 1.480 55.529 54.000 0.081 0.000 0.894 17 D CB 0.504 41.349 40.800 0.076 0.000 0.909 17 D HN 0.602 nan 8.370 nan 0.000 0.520 18 T N -2.062 112.508 114.554 0.027 0.000 3.228 18 T HA 0.215 4.622 4.350 0.095 0.000 0.278 18 T C 0.432 175.117 174.700 -0.025 0.000 1.014 18 T CA -0.678 61.424 62.100 0.003 0.000 0.904 18 T CB -0.358 68.511 68.868 0.002 0.000 1.110 18 T HN -0.027 nan 8.240 nan 0.000 0.541 19 L N 3.740 124.941 121.223 -0.036 0.000 2.578 19 L HA 0.254 4.652 4.340 0.095 0.000 0.279 19 L C 1.466 178.250 176.870 -0.144 0.000 1.227 19 L CA 1.186 55.963 54.840 -0.104 0.000 0.900 19 L CB 0.743 42.711 42.059 -0.153 0.000 1.144 19 L HN 0.502 nan 8.230 nan 0.000 0.496 20 T N -1.078 113.364 114.554 -0.186 0.000 2.971 20 T HA 0.313 4.720 4.350 0.095 0.000 0.252 20 T C 0.394 174.847 174.700 -0.412 0.000 1.022 20 T CA 0.337 62.312 62.100 -0.208 0.000 0.980 20 T CB -0.107 68.681 68.868 -0.133 0.000 1.044 20 T HN 0.711 nan 8.240 nan 0.000 0.501 21 S N 0.796 116.166 115.700 -0.550 0.000 2.565 21 S HA 0.631 5.159 4.470 0.095 0.000 0.269 21 S C -0.529 173.652 174.600 -0.699 0.000 1.153 21 S CA -0.570 57.025 58.200 -1.009 0.000 0.835 21 S CB 1.543 64.249 63.200 -0.824 0.000 1.122 21 S HN 0.543 nan 8.310 nan 0.000 0.462 22 T N -1.174 112.997 114.554 -0.638 0.000 2.937 22 T HA 0.857 5.265 4.350 0.095 0.000 0.283 22 T C -0.084 174.577 174.700 -0.065 0.000 1.012 22 T CA -0.586 61.291 62.100 -0.371 0.000 0.997 22 T CB 1.601 70.329 68.868 -0.235 0.000 1.136 22 T HN 1.059 nan 8.240 nan 0.000 0.551 23 T N -1.491 113.123 114.554 0.101 0.000 2.840 23 T HA 0.653 5.060 4.350 0.095 0.000 0.317 23 T C -0.420 174.363 174.700 0.139 0.000 1.401 23 T CA 0.704 62.869 62.100 0.108 0.000 1.028 23 T CB 0.861 69.776 68.868 0.078 0.000 1.317 23 T HN 2.072 nan 8.240 nan 0.000 0.495 24 G N 0.142 108.997 108.800 0.092 0.000 2.555 24 G HA2 0.432 4.449 3.960 0.095 0.000 0.686 24 G HA3 0.432 4.449 3.960 0.095 0.000 0.686 24 G C 0.598 175.533 174.900 0.058 0.000 1.275 24 G CA 0.669 45.812 45.100 0.071 0.000 0.871 24 G HN 2.220 nan 8.290 nan 0.000 0.603 25 G N -1.596 107.229 108.800 0.041 0.000 2.179 25 G HA2 0.129 4.146 3.960 0.095 0.000 0.220 25 G HA3 0.129 4.146 3.960 0.095 0.000 0.220 25 G C 0.877 175.778 174.900 0.000 0.000 0.990 25 G CA 1.372 46.487 45.100 0.026 0.000 0.646 25 G HN 2.313 nan 8.290 nan 0.000 0.517 26 S N 0.182 115.883 115.700 0.002 0.000 2.546 26 S HA 0.448 4.976 4.470 0.095 0.000 0.290 26 S C 1.875 176.449 174.600 -0.043 0.000 1.290 26 S CA 2.033 60.225 58.200 -0.012 0.000 1.069 26 S CB 0.356 63.554 63.200 -0.003 0.000 0.846 26 S HN 2.231 nan 8.310 nan 0.000 0.495 27 G N 3.808 112.574 108.800 -0.056 0.000 2.205 27 G HA2 -0.203 3.814 3.960 0.095 0.000 0.261 27 G HA3 -0.203 3.814 3.960 0.095 0.000 0.261 27 G C 0.138 174.944 174.900 -0.158 0.000 0.980 27 G CA 0.252 45.298 45.100 -0.091 0.000 0.632 27 G HN 0.668 nan 8.290 nan 0.000 0.533 28 I N 1.743 122.218 120.570 -0.157 0.000 2.365 28 I HA 0.317 4.544 4.170 0.095 0.000 0.291 28 I C -0.213 175.747 176.117 -0.261 0.000 1.004 28 I CA -1.088 60.081 61.300 -0.219 0.000 1.311 28 I CB 0.995 38.933 38.000 -0.104 0.000 1.401 28 I HN 0.063 nan 8.210 nan 0.000 0.491 29 N N 7.274 125.711 118.700 -0.438 0.000 2.438 29 N HA 0.458 5.256 4.740 0.095 0.000 0.282 29 N C -0.470 174.697 175.510 -0.571 0.000 1.037 29 N CA -0.369 52.251 53.050 -0.718 0.000 0.942 29 N CB 2.402 39.943 38.487 -1.577 0.000 1.136 29 N HN 0.436 nan 8.380 nan 0.000 0.481 30 I N 1.273 121.586 120.570 -0.429 0.000 2.328 30 I HA 0.277 4.504 4.170 0.095 0.000 0.287 30 I C 0.190 176.148 176.117 -0.265 0.000 1.012 30 I CA -0.884 60.258 61.300 -0.263 0.000 1.195 30 I CB 1.253 39.175 38.000 -0.130 0.000 1.350 30 I HN 0.399 nan 8.210 nan 0.000 0.464 31 A N 7.122 129.786 122.820 -0.260 0.000 2.343 31 A HA 0.493 4.870 4.320 0.095 0.000 0.305 31 A C -0.139 177.383 177.584 -0.104 0.000 1.308 31 A CA -0.337 51.575 52.037 -0.209 0.000 0.949 31 A CB 0.170 19.027 19.000 -0.238 0.000 1.148 31 A HN 0.500 nan 8.150 nan 0.000 0.545 32 V N 4.832 124.720 119.914 -0.044 0.000 2.353 32 V HA 0.132 4.310 4.120 0.095 0.000 0.264 32 V C -0.369 175.771 176.094 0.077 0.000 1.049 32 V CA -0.145 62.167 62.300 0.019 0.000 0.896 32 V CB 0.511 32.352 31.823 0.029 0.000 1.025 32 V HN 0.677 nan 8.190 nan 0.000 0.475 33 L N 6.094 127.367 121.223 0.083 0.000 2.282 33 L HA 0.567 4.964 4.340 0.095 0.000 0.287 33 L C 0.211 177.151 176.870 0.117 0.000 1.075 33 L CA 0.874 55.788 54.840 0.123 0.000 0.839 33 L CB 0.245 42.356 42.059 0.087 0.000 1.219 33 L HN 0.690 nan 8.230 nan 0.000 0.434 34 D N -0.199 120.282 120.400 0.135 0.000 3.650 34 D HA 0.118 4.815 4.640 0.095 0.000 0.341 34 D C 0.491 176.850 176.300 0.097 0.000 1.479 34 D CA 0.338 54.416 54.000 0.130 0.000 0.963 34 D CB 1.502 42.402 40.800 0.165 0.000 1.449 34 D HN 0.294 nan 8.370 nan 0.000 0.601 35 T N -0.804 113.797 114.554 0.079 0.000 3.252 35 T HA 0.490 4.897 4.350 0.095 0.000 0.250 35 T C 0.988 175.694 174.700 0.009 0.000 1.123 35 T CA 0.950 63.056 62.100 0.010 0.000 1.006 35 T CB -0.266 68.572 68.868 -0.051 0.000 0.992 35 T HN 0.837 nan 8.240 nan 0.000 0.547 36 G N 0.478 109.314 108.800 0.059 0.000 2.549 36 G HA2 0.184 4.201 3.960 0.095 0.000 0.404 36 G HA3 0.184 4.201 3.960 0.095 0.000 0.404 36 G C -0.665 174.265 174.900 0.049 0.000 1.292 36 G CA -0.315 44.822 45.100 0.062 0.000 0.935 36 G HN 1.485 nan 8.290 nan 0.000 0.512 37 V N -3.011 116.933 119.914 0.051 0.000 3.078 37 V HA 0.864 5.041 4.120 0.095 0.000 0.311 37 V C -0.367 175.754 176.094 0.045 0.000 1.138 37 V CA -1.207 61.119 62.300 0.043 0.000 1.007 37 V CB 2.200 34.058 31.823 0.058 0.000 1.045 37 V HN 0.905 nan 8.190 nan 0.000 0.432 38 N N 1.899 120.630 118.700 0.052 0.000 2.807 38 N HA 0.310 5.107 4.740 0.095 0.000 0.259 38 N C 0.820 176.376 175.510 0.076 0.000 1.149 38 N CA 0.174 53.266 53.050 0.070 0.000 1.042 38 N CB 0.744 39.291 38.487 0.100 0.000 1.367 38 N HN 0.839 nan 8.380 nan 0.000 0.516 39 T N -0.970 113.621 114.554 0.062 0.000 3.155 39 T HA -0.033 4.374 4.350 0.095 0.000 0.264 39 T C 1.100 175.835 174.700 0.058 0.000 1.160 39 T CA 0.982 63.119 62.100 0.062 0.000 1.075 39 T CB 0.076 68.970 68.868 0.044 0.000 0.921 39 T HN 0.296 nan 8.240 nan 0.000 0.533 40 S N -0.185 115.546 115.700 0.051 0.000 2.539 40 S HA 0.096 4.623 4.470 0.095 0.000 0.221 40 S C 0.463 175.075 174.600 0.021 0.000 0.987 40 S CA -0.527 57.690 58.200 0.029 0.000 0.929 40 S CB -0.009 63.194 63.200 0.005 0.000 0.832 40 S HN 0.550 nan 8.310 nan 0.000 0.492 41 H N 4.371 123.419 119.070 -0.036 0.000 3.140 41 H HA -0.008 4.606 4.556 0.096 0.000 0.316 41 H C -1.730 173.569 175.328 -0.047 0.000 0.986 41 H CA -0.634 55.377 56.048 -0.062 0.000 1.397 41 H CB 0.993 30.708 29.762 -0.079 0.000 1.377 41 H HN 0.063 nan 8.280 nan 0.000 0.585 42 P HA -0.140 nan 4.420 nan 0.000 0.219 42 P C 0.435 177.829 177.300 0.156 0.000 1.146 42 P CA 1.174 64.300 63.100 0.042 0.000 0.808 42 P CB 0.447 32.130 31.700 -0.029 0.000 0.779 43 D N -1.281 119.344 120.400 0.375 0.000 2.339 43 D HA 0.119 4.816 4.640 0.095 0.000 0.217 43 D C 1.736 178.048 176.300 0.020 0.000 1.050 43 D CA 0.406 54.480 54.000 0.123 0.000 0.856 43 D CB 0.074 40.921 40.800 0.078 0.000 0.922 43 D HN 0.276 nan 8.370 nan 0.000 0.518 44 L N -0.635 120.626 121.223 0.063 0.000 2.685 44 L HA 0.132 4.529 4.340 0.095 0.000 0.235 44 L C 2.088 178.984 176.870 0.043 0.000 1.070 44 L CA 0.072 54.925 54.840 0.021 0.000 0.888 44 L CB 0.316 42.379 42.059 0.005 0.000 1.203 44 L HN -0.153 nan 8.230 nan 0.000 0.499 45 V N 1.254 121.203 119.914 0.059 0.000 2.469 45 V HA -0.263 3.914 4.120 0.095 0.000 0.251 45 V C 2.022 178.139 176.094 0.039 0.000 1.064 45 V CA 2.038 64.366 62.300 0.047 0.000 1.066 45 V CB -0.320 31.526 31.823 0.038 0.000 0.667 45 V HN 0.523 nan 8.190 nan 0.000 0.461 46 N N 0.860 119.579 118.700 0.032 0.000 2.459 46 N HA -0.052 4.745 4.740 0.095 0.000 0.181 46 N C 1.201 176.732 175.510 0.035 0.000 1.046 46 N CA 1.083 54.150 53.050 0.030 0.000 0.904 46 N CB -0.298 38.202 38.487 0.022 0.000 0.964 46 N HN 0.564 nan 8.380 nan 0.000 0.444 47 N N -0.348 118.374 118.700 0.037 0.000 2.250 47 N HA 0.012 4.809 4.740 0.095 0.000 0.190 47 N C 0.005 175.559 175.510 0.072 0.000 1.116 47 N CA -0.041 53.035 53.050 0.045 0.000 0.881 47 N CB 0.908 39.411 38.487 0.027 0.000 1.006 47 N HN -0.069 nan 8.380 nan 0.000 0.491 48 V N 2.059 122.018 119.914 0.075 0.000 2.421 48 V HA 0.016 4.193 4.120 0.095 0.000 0.271 48 V C 1.151 177.316 176.094 0.119 0.000 1.031 48 V CA 0.636 62.998 62.300 0.103 0.000 1.032 48 V CB 0.730 32.604 31.823 0.085 0.000 1.009 48 V HN 0.257 nan 8.190 nan 0.000 0.477 49 E N 4.370 124.680 120.200 0.184 0.000 2.332 49 E HA 0.193 4.600 4.350 0.095 0.000 0.202 49 E C 0.418 177.082 176.600 0.107 0.000 0.877 49 E CA -0.024 56.484 56.400 0.181 0.000 0.979 49 E CB 0.489 30.366 29.700 0.296 0.000 0.969 49 E HN 0.832 nan 8.360 nan 0.000 0.495 50 Q N -0.084 119.790 119.800 0.124 0.000 2.413 50 Q HA 0.479 4.876 4.340 0.095 0.000 0.276 50 Q C -1.567 174.533 176.000 0.167 0.000 1.099 50 Q CA -0.723 55.092 55.803 0.021 0.000 0.814 50 Q CB 2.803 31.401 28.738 -0.233 0.000 1.379 50 Q HN 0.167 nan 8.270 nan 0.000 0.436 51 C N 2.196 121.578 119.300 0.137 0.000 2.892 51 C HA 0.524 5.041 4.460 0.095 0.000 0.360 51 C C -1.535 173.493 174.990 0.063 0.000 1.054 51 C CA -0.285 58.816 59.018 0.138 0.000 1.326 51 C CB -0.119 27.668 27.740 0.078 0.000 1.806 51 C HN 0.778 nan 8.230 nan 0.000 0.490 52 K N 3.199 123.649 120.400 0.083 0.000 2.477 52 K HA 0.572 4.950 4.320 0.095 0.000 0.255 52 K C -1.755 174.757 176.600 -0.147 0.000 0.952 52 K CA -0.543 55.644 56.287 -0.167 0.000 0.826 52 K CB 2.193 34.436 32.500 -0.429 0.000 1.331 52 K HN 0.609 nan 8.250 nan 0.000 0.437 53 D N 1.074 121.262 120.400 -0.353 0.000 2.375 53 D HA 0.313 5.010 4.640 0.095 0.000 0.247 53 D C -0.722 175.276 176.300 -0.504 0.000 1.061 53 D CA -0.510 53.355 54.000 -0.223 0.000 0.834 53 D CB 0.783 41.501 40.800 -0.137 0.000 1.247 53 D HN 0.390 nan 8.370 nan 0.000 0.489 54 F N 0.829 120.733 119.950 -0.076 0.000 2.682 54 F HA 0.097 4.685 4.527 0.103 0.000 0.308 54 F C 2.122 177.912 175.800 -0.016 0.000 1.093 54 F CA 0.000 57.959 58.000 -0.068 0.000 1.244 54 F CB 0.743 39.714 39.000 -0.048 0.000 1.052 54 F HN 0.397 nan 8.300 nan 0.000 0.573 55 T N -2.830 111.784 114.554 0.098 0.000 3.086 55 T HA 0.396 4.804 4.350 0.095 0.000 0.250 55 T C 1.033 175.763 174.700 0.050 0.000 1.074 55 T CA 0.195 62.358 62.100 0.104 0.000 0.988 55 T CB -0.137 68.787 68.868 0.094 0.000 0.988 55 T HN 0.100 nan 8.240 nan 0.000 0.530 56 G N 0.135 108.928 108.800 -0.011 0.000 2.671 56 G HA2 0.604 4.621 3.960 0.095 0.000 0.275 56 G HA3 0.604 4.621 3.960 0.095 0.000 0.275 56 G C 1.054 175.928 174.900 -0.044 0.000 1.368 56 G CA -0.369 44.711 45.100 -0.033 0.000 1.044 56 G HN 0.257 nan 8.290 nan 0.000 0.543 57 A N -1.316 121.474 122.820 -0.051 0.000 2.067 57 A HA 0.343 4.720 4.320 0.095 0.000 0.217 57 A C 1.462 179.010 177.584 -0.061 0.000 1.156 57 A CA 1.844 53.850 52.037 -0.051 0.000 0.683 57 A CB -0.624 18.349 19.000 -0.045 0.000 0.808 57 A HN 1.104 nan 8.150 nan 0.000 0.455 58 T N -4.652 109.855 114.554 -0.079 0.000 2.907 58 T HA 0.623 5.030 4.350 0.095 0.000 0.290 58 T C -0.572 174.047 174.700 -0.136 0.000 1.066 58 T CA -0.125 61.919 62.100 -0.093 0.000 1.012 58 T CB 1.913 70.725 68.868 -0.092 0.000 1.184 58 T HN 0.178 nan 8.240 nan 0.000 0.522 59 T N 1.016 115.476 114.554 -0.157 0.000 2.982 59 T HA 0.629 5.036 4.350 0.095 0.000 0.321 59 T C -2.839 171.694 174.700 -0.277 0.000 1.229 59 T CA -0.957 60.995 62.100 -0.247 0.000 1.044 59 T CB 0.913 69.702 68.868 -0.132 0.000 1.184 59 T HN 0.690 nan 8.240 nan 0.000 0.477 60 P HA 0.470 nan 4.420 nan 0.000 0.271 60 P C -0.837 176.146 177.300 -0.529 0.000 1.233 60 P CA -0.380 62.216 63.100 -0.841 0.000 0.789 60 P CB 0.353 31.395 31.700 -1.096 0.000 0.951 61 I N 1.847 122.106 120.570 -0.519 0.000 2.328 61 I HA 0.202 4.429 4.170 0.095 0.000 0.287 61 I C 0.575 176.509 176.117 -0.305 0.000 1.012 61 I CA -0.688 60.419 61.300 -0.321 0.000 1.195 61 I CB 0.631 38.492 38.000 -0.232 0.000 1.350 61 I HN 0.279 nan 8.210 nan 0.000 0.464 62 N N 5.419 123.978 118.700 -0.235 0.000 2.467 62 N HA 0.123 4.920 4.740 0.095 0.000 0.262 62 N C 0.306 175.744 175.510 -0.119 0.000 1.234 62 N CA 0.349 53.291 53.050 -0.180 0.000 0.952 62 N CB 0.398 38.802 38.487 -0.139 0.000 1.158 62 N HN 0.497 nan 8.380 nan 0.000 0.463 63 N N -0.287 118.363 118.700 -0.083 0.000 2.740 63 N HA -0.213 4.584 4.740 0.095 0.000 0.248 63 N C -1.375 174.109 175.510 -0.044 0.000 1.062 63 N CA 0.732 53.754 53.050 -0.047 0.000 0.704 63 N CB -1.271 37.192 38.487 -0.041 0.000 0.968 63 N HN 0.422 nan 8.380 nan 0.000 0.547 64 S N -0.619 115.051 115.700 -0.051 0.000 2.626 64 S HA 0.537 5.064 4.470 0.095 0.000 0.275 64 S C -0.609 173.978 174.600 -0.022 0.000 1.175 64 S CA -0.300 57.875 58.200 -0.042 0.000 0.982 64 S CB 1.326 64.484 63.200 -0.070 0.000 1.093 64 S HN 0.426 nan 8.310 nan 0.000 0.472 65 C N 4.800 124.105 119.300 0.009 0.000 3.034 65 C HA 0.322 4.839 4.460 0.095 0.000 0.292 65 C C 0.094 175.105 174.990 0.034 0.000 1.956 65 C CA -0.093 58.950 59.018 0.043 0.000 1.141 65 C CB -1.530 26.267 27.740 0.095 0.000 2.091 65 C HN 0.880 nan 8.230 nan 0.000 0.631 66 T N 2.488 117.048 114.554 0.011 0.000 2.784 66 T HA 0.120 4.528 4.350 0.095 0.000 0.291 66 T C -0.231 174.456 174.700 -0.021 0.000 0.942 66 T CA 0.982 63.083 62.100 0.002 0.000 1.161 66 T CB 0.400 69.263 68.868 -0.007 0.000 0.885 66 T HN 0.601 nan 8.240 nan 0.000 0.534 67 D N 2.266 122.651 120.400 -0.024 0.000 2.295 67 D HA 0.173 4.871 4.640 0.095 0.000 0.248 67 D C 0.806 176.981 176.300 -0.208 0.000 1.154 67 D CA -0.515 53.423 54.000 -0.103 0.000 0.857 67 D CB 0.663 41.418 40.800 -0.076 0.000 1.117 67 D HN 0.420 nan 8.370 nan 0.000 0.468 68 R N 3.054 123.327 120.500 -0.379 0.000 2.508 68 R HA 0.139 4.537 4.340 0.095 0.000 0.300 68 R C 0.984 176.667 176.300 -1.028 0.000 0.970 68 R CA -0.248 55.484 56.100 -0.613 0.000 1.102 68 R CB 0.438 30.572 30.300 -0.278 0.000 1.246 68 R HN 0.345 nan 8.270 nan 0.000 0.539 69 N N -0.096 118.060 118.700 -0.907 0.000 2.646 69 N HA -0.013 4.784 4.740 0.095 0.000 0.214 69 N C 1.188 176.195 175.510 -0.838 0.000 1.042 69 N CA 1.703 54.347 53.050 -0.675 0.000 0.925 69 N CB 1.129 39.418 38.487 -0.330 0.000 1.383 69 N HN 0.207 nan 8.380 nan 0.000 0.439 70 G N 0.401 108.703 108.800 -0.831 0.000 2.391 70 G HA2 -0.251 3.766 3.960 0.095 0.000 0.204 70 G HA3 -0.251 3.766 3.960 0.095 0.000 0.204 70 G C 0.980 175.536 174.900 -0.573 0.000 1.012 70 G CA 0.483 44.824 45.100 -1.267 0.000 0.651 70 G HN 0.539 nan 8.290 nan 0.000 0.494 71 H N 1.506 120.386 119.070 -0.317 0.000 2.319 71 H HA -0.104 4.507 4.556 0.093 0.000 0.297 71 H C 2.707 178.044 175.328 0.015 0.000 1.097 71 H CA 2.896 58.919 56.048 -0.041 0.000 1.285 71 H CB -0.611 29.127 29.762 -0.041 0.000 1.368 71 H HN 0.473 nan 8.280 nan 0.000 0.495 72 G N -0.763 108.096 108.800 0.098 0.000 2.408 72 G HA2 -0.216 3.801 3.960 0.095 0.000 0.217 72 G HA3 -0.216 3.801 3.960 0.095 0.000 0.217 72 G C 1.803 176.717 174.900 0.022 0.000 1.150 72 G CA 1.130 46.272 45.100 0.070 0.000 0.776 72 G HN 0.419 nan 8.290 nan 0.000 0.542 73 T N -0.251 114.300 114.554 -0.006 0.000 2.788 73 T HA -0.111 4.296 4.350 0.095 0.000 0.268 73 T C 2.024 176.737 174.700 0.021 0.000 1.044 73 T CA 1.202 63.299 62.100 -0.006 0.000 1.139 73 T CB -0.350 68.507 68.868 -0.018 0.000 0.867 73 T HN 0.383 nan 8.240 nan 0.000 0.454 74 H N 0.706 119.780 119.070 0.007 0.000 2.326 74 H HA -0.012 4.600 4.556 0.094 0.000 0.301 74 H C 2.273 177.575 175.328 -0.044 0.000 1.081 74 H CA 1.357 57.444 56.048 0.065 0.000 1.334 74 H CB -0.344 29.562 29.762 0.241 0.000 1.385 74 H HN 0.152 nan 8.280 nan 0.000 0.504 75 V N 1.363 121.311 119.914 0.057 0.000 2.295 75 V HA -0.275 3.903 4.120 0.095 0.000 0.246 75 V C 3.058 179.114 176.094 -0.064 0.000 1.049 75 V CA 1.649 63.933 62.300 -0.026 0.000 1.024 75 V CB -1.218 30.565 31.823 -0.066 0.000 0.648 75 V HN 0.569 nan 8.190 nan 0.000 0.447 76 A N 0.451 123.241 122.820 -0.049 0.000 1.908 76 A HA -0.135 4.242 4.320 0.095 0.000 0.218 76 A C 2.412 179.935 177.584 -0.102 0.000 1.181 76 A CA 2.061 54.064 52.037 -0.057 0.000 0.627 76 A CB -1.236 17.746 19.000 -0.031 0.000 0.818 76 A HN 0.548 nan 8.150 nan 0.000 0.445 77 G N -1.468 107.243 108.800 -0.149 0.000 2.422 77 G HA2 -0.099 3.919 3.960 0.095 0.000 0.218 77 G HA3 -0.099 3.919 3.960 0.095 0.000 0.218 77 G C 1.520 176.303 174.900 -0.195 0.000 1.140 77 G CA 1.564 46.550 45.100 -0.190 0.000 0.775 77 G HN 0.438 nan 8.290 nan 0.000 0.545 78 T N 1.478 115.889 114.554 -0.238 0.000 2.821 78 T HA 0.053 4.460 4.350 0.095 0.000 0.267 78 T C 2.802 177.351 174.700 -0.251 0.000 1.046 78 T CA 1.384 63.301 62.100 -0.305 0.000 1.139 78 T CB -0.246 68.390 68.868 -0.387 0.000 0.871 78 T HN 0.358 nan 8.240 nan 0.000 0.454 79 A N 1.303 124.024 122.820 -0.165 0.000 1.897 79 A HA 0.135 4.513 4.320 0.095 0.000 0.215 79 A C 1.595 179.142 177.584 -0.061 0.000 1.181 79 A CA 1.375 53.350 52.037 -0.103 0.000 0.620 79 A CB -0.179 18.778 19.000 -0.072 0.000 0.821 79 A HN 0.555 nan 8.150 nan 0.000 0.443 80 L N -4.864 116.323 121.223 -0.061 0.000 3.631 80 L HA 0.646 5.043 4.340 0.095 0.000 0.346 80 L C 0.333 177.181 176.870 -0.037 0.000 1.329 80 L CA -0.475 54.347 54.840 -0.030 0.000 1.018 80 L CB -1.017 41.027 42.059 -0.025 0.000 1.412 80 L HN 0.151 nan 8.230 nan 0.000 0.618 81 A N 1.182 123.960 122.820 -0.069 0.000 2.520 81 A HA 0.410 4.787 4.320 0.095 0.000 0.235 81 A C 0.936 178.467 177.584 -0.088 0.000 1.065 81 A CA 0.782 52.764 52.037 -0.093 0.000 0.764 81 A CB 0.047 18.970 19.000 -0.128 0.000 1.002 81 A HN 0.565 nan 8.150 nan 0.000 0.502 82 D N 0.263 120.584 120.400 -0.133 0.000 2.479 82 D HA 0.289 4.986 4.640 0.095 0.000 0.218 82 D C 0.947 177.004 176.300 -0.405 0.000 1.177 82 D CA 0.760 54.679 54.000 -0.134 0.000 0.830 82 D CB -0.254 40.527 40.800 -0.031 0.000 1.014 82 D HN 1.423 nan 8.370 nan 0.000 0.503 83 G N -0.100 108.298 108.800 -0.671 0.000 2.199 83 G HA2 0.006 4.023 3.960 0.095 0.000 0.254 83 G HA3 0.006 4.023 3.960 0.095 0.000 0.254 83 G C 0.919 175.653 174.900 -0.277 0.000 0.982 83 G CA 0.410 45.015 45.100 -0.824 0.000 0.632 83 G HN 1.429 nan 8.290 nan 0.000 0.529 84 G N -1.425 107.290 108.800 -0.142 0.000 2.781 84 G HA2 0.181 4.198 3.960 0.095 0.000 0.683 84 G HA3 0.181 4.198 3.960 0.095 0.000 0.683 84 G C 0.670 175.558 174.900 -0.020 0.000 1.390 84 G CA 0.278 45.356 45.100 -0.036 0.000 0.850 84 G HN 1.395 nan 8.290 nan 0.000 0.557 85 S N 0.273 115.975 115.700 0.002 0.000 2.603 85 S HA 0.022 4.549 4.470 0.095 0.000 0.229 85 S C 1.591 176.200 174.600 0.015 0.000 0.972 85 S CA 1.607 59.814 58.200 0.011 0.000 0.935 85 S CB -0.106 63.101 63.200 0.012 0.000 0.769 85 S HN 0.909 nan 8.310 nan 0.000 0.536 86 D N -0.087 120.322 120.400 0.014 0.000 2.433 86 D HA 0.095 4.792 4.640 0.095 0.000 0.211 86 D C 0.222 176.540 176.300 0.030 0.000 1.114 86 D CA 0.032 54.045 54.000 0.022 0.000 0.837 86 D CB -0.368 40.445 40.800 0.022 0.000 0.984 86 D HN 0.082 nan 8.370 nan 0.000 0.505 87 Q N -0.847 118.966 119.800 0.022 0.000 2.468 87 Q HA -0.209 4.188 4.340 0.095 0.000 0.256 87 Q C 0.831 176.861 176.000 0.050 0.000 0.984 87 Q CA 1.246 57.077 55.803 0.046 0.000 1.110 87 Q CB -2.546 26.257 28.738 0.109 0.000 1.527 87 Q HN 0.501 nan 8.270 nan 0.000 0.535 88 A N -0.787 122.047 122.820 0.025 0.000 2.387 88 A HA 0.626 5.003 4.320 0.095 0.000 0.234 88 A C 1.056 178.662 177.584 0.037 0.000 1.253 88 A CA 0.464 52.526 52.037 0.042 0.000 0.894 88 A CB 0.382 19.410 19.000 0.048 0.000 0.963 88 A HN 0.455 nan 8.150 nan 0.000 0.508 89 G N -0.125 108.667 108.800 -0.014 0.000 2.702 89 G HA2 0.558 4.575 3.960 0.095 0.000 0.254 89 G HA3 0.558 4.575 3.960 0.095 0.000 0.254 89 G C 0.219 175.041 174.900 -0.131 0.000 1.380 89 G CA -0.392 44.718 45.100 0.016 0.000 1.042 89 G HN 0.607 nan 8.290 nan 0.000 0.557 90 I N -2.849 117.651 120.570 -0.117 0.000 2.797 90 I HA 0.664 4.891 4.170 0.095 0.000 0.310 90 I C -1.296 174.656 176.117 -0.275 0.000 0.990 90 I CA -1.059 60.167 61.300 -0.122 0.000 1.228 90 I CB 1.448 39.400 38.000 -0.079 0.000 1.406 90 I HN 0.332 nan 8.210 nan 0.000 0.534 91 Y N 1.545 121.818 120.300 -0.045 0.000 2.393 91 Y HA 0.666 5.272 4.550 0.095 0.000 0.341 91 Y C 0.764 176.616 175.900 -0.081 0.000 0.988 91 Y CA -0.476 57.588 58.100 -0.060 0.000 1.078 91 Y CB 2.021 40.428 38.460 -0.089 0.000 1.203 91 Y HN 0.799 nan 8.280 nan 0.000 0.453 92 G N 0.740 109.573 108.800 0.055 0.000 2.557 92 G HA2 0.375 4.392 3.960 0.095 0.000 0.302 92 G HA3 0.375 4.392 3.960 0.095 0.000 0.302 92 G C 0.535 175.472 174.900 0.063 0.000 1.311 92 G CA -0.675 44.422 45.100 -0.005 0.000 1.030 92 G HN 0.516 nan 8.290 nan 0.000 0.509 93 V N 0.341 120.287 119.914 0.055 0.000 2.427 93 V HA 0.092 4.269 4.120 0.095 0.000 0.248 93 V C 1.846 178.059 176.094 0.198 0.000 1.051 93 V CA 2.086 64.503 62.300 0.194 0.000 1.048 93 V CB -0.432 31.464 31.823 0.121 0.000 0.666 93 V HN 0.800 nan 8.190 nan 0.000 0.456 94 A N 0.464 123.343 122.820 0.098 0.000 2.978 94 A HA 0.535 4.913 4.320 0.095 0.000 0.341 94 A C -1.524 176.097 177.584 0.062 0.000 1.105 94 A CA -0.971 51.114 52.037 0.081 0.000 0.819 94 A CB 0.427 19.453 19.000 0.043 0.000 1.080 94 A HN 0.305 nan 8.150 nan 0.000 0.476 95 P HA -0.055 nan 4.420 nan 0.000 0.233 95 P C -0.069 177.264 177.300 0.054 0.000 1.167 95 P CA 0.918 64.064 63.100 0.076 0.000 0.770 95 P CB 0.396 32.184 31.700 0.147 0.000 0.837 96 D N -0.443 119.987 120.400 0.050 0.000 2.349 96 D HA 0.158 4.855 4.640 0.095 0.000 0.214 96 D C 1.120 177.428 176.300 0.013 0.000 1.063 96 D CA 0.039 54.059 54.000 0.034 0.000 0.847 96 D CB 0.187 41.009 40.800 0.035 0.000 0.933 96 D HN 0.120 nan 8.370 nan 0.000 0.513 97 A N 1.375 124.197 122.820 0.004 0.000 2.327 97 A HA 0.329 4.707 4.320 0.095 0.000 0.255 97 A C -0.108 177.459 177.584 -0.028 0.000 1.099 97 A CA -0.374 51.647 52.037 -0.027 0.000 0.801 97 A CB 0.237 19.214 19.000 -0.037 0.000 1.062 97 A HN 0.081 nan 8.150 nan 0.000 0.496 98 D N -0.603 119.760 120.400 -0.062 0.000 2.192 98 D HA 0.446 5.143 4.640 0.095 0.000 0.246 98 D C -0.723 175.546 176.300 -0.051 0.000 1.042 98 D CA -0.553 53.436 54.000 -0.018 0.000 0.847 98 D CB 1.205 42.029 40.800 0.039 0.000 1.186 98 D HN 0.325 nan 8.370 nan 0.000 0.461 99 L N 2.384 123.644 121.223 0.062 0.000 2.276 99 L HA 0.479 4.876 4.340 0.095 0.000 0.286 99 L C -1.421 175.641 176.870 0.319 0.000 1.061 99 L CA -0.487 54.405 54.840 0.088 0.000 0.807 99 L CB 0.364 42.470 42.059 0.079 0.000 1.177 99 L HN 0.471 nan 8.230 nan 0.000 0.429 100 W N 5.560 126.817 121.300 -0.072 0.000 2.282 100 W HA 0.626 5.343 4.660 0.094 0.000 0.322 100 W C -0.164 176.298 176.519 -0.096 0.000 1.011 100 W CA -1.459 55.822 57.345 -0.106 0.000 1.392 100 W CB 0.953 30.209 29.460 -0.340 0.000 1.215 100 W HN 0.705 nan 8.180 nan 0.000 0.394 101 A N 5.020 128.020 122.820 0.299 0.000 2.415 101 A HA 0.479 4.856 4.320 0.095 0.000 0.309 101 A C -1.111 176.775 177.584 0.502 0.000 1.356 101 A CA -0.257 51.946 52.037 0.275 0.000 0.998 101 A CB -0.289 18.828 19.000 0.194 0.000 1.145 101 A HN 0.594 nan 8.150 nan 0.000 0.545 102 Y N 2.252 122.689 120.300 0.228 0.000 2.356 102 Y HA 0.256 4.862 4.550 0.093 0.000 0.334 102 Y C 0.603 176.650 175.900 0.245 0.000 0.958 102 Y CA -0.825 57.461 58.100 0.309 0.000 1.196 102 Y CB 1.478 40.099 38.460 0.269 0.000 1.137 102 Y HN 0.658 nan 8.280 nan 0.000 0.485 103 K N 3.803 124.436 120.400 0.388 0.000 2.310 103 K HA 0.223 4.600 4.320 0.095 0.000 0.290 103 K C 0.454 177.218 176.600 0.273 0.000 1.077 103 K CA -0.154 56.277 56.287 0.241 0.000 0.922 103 K CB 0.635 33.219 32.500 0.139 0.000 1.057 103 K HN 0.658 nan 8.250 nan 0.000 0.479 104 V N 2.743 122.768 119.914 0.184 0.000 3.604 104 V HA 0.296 4.473 4.120 0.095 0.000 0.277 104 V C 0.002 176.139 176.094 0.072 0.000 1.399 104 V CA -0.279 62.106 62.300 0.141 0.000 1.034 104 V CB -0.092 31.776 31.823 0.076 0.000 0.824 104 V HN 0.475 nan 8.190 nan 0.000 0.439 105 L N 1.765 123.009 121.223 0.035 0.000 2.317 105 L HA 0.561 4.958 4.340 0.095 0.000 0.281 105 L C -0.019 176.824 176.870 -0.045 0.000 1.024 105 L CA -0.776 54.042 54.840 -0.038 0.000 0.810 105 L CB 1.932 43.951 42.059 -0.066 0.000 1.240 105 L HN 0.115 nan 8.230 nan 0.000 0.427 106 L N 1.463 122.633 121.223 -0.088 0.000 2.473 106 L HA 0.016 4.413 4.340 0.095 0.000 0.265 106 L C 1.104 177.915 176.870 -0.098 0.000 1.243 106 L CA -0.281 54.512 54.840 -0.078 0.000 0.822 106 L CB 0.334 42.333 42.059 -0.101 0.000 1.101 106 L HN 0.650 nan 8.230 nan 0.000 0.507 107 D N -0.434 119.909 120.400 -0.094 0.000 2.263 107 D HA -0.133 4.564 4.640 0.095 0.000 0.208 107 D C 2.103 178.322 176.300 -0.134 0.000 0.971 107 D CA 1.517 55.441 54.000 -0.128 0.000 0.867 107 D CB -0.030 40.697 40.800 -0.122 0.000 0.929 107 D HN 0.647 nan 8.370 nan 0.000 0.492 108 S N -0.653 114.978 115.700 -0.114 0.000 2.474 108 S HA 0.047 4.574 4.470 0.095 0.000 0.235 108 S C 1.876 176.397 174.600 -0.131 0.000 0.997 108 S CA 1.114 59.249 58.200 -0.108 0.000 0.949 108 S CB -0.047 63.094 63.200 -0.098 0.000 0.766 108 S HN 0.353 nan 8.310 nan 0.000 0.517 109 G N -0.233 108.471 108.800 -0.160 0.000 2.176 109 G HA2 -0.196 3.822 3.960 0.095 0.000 0.232 109 G HA3 -0.196 3.822 3.960 0.095 0.000 0.232 109 G C 0.129 174.908 174.900 -0.201 0.000 0.986 109 G CA 0.097 45.070 45.100 -0.212 0.000 0.643 109 G HN 0.690 nan 8.290 nan 0.000 0.522 110 S N -0.616 114.976 115.700 -0.180 0.000 2.664 110 S HA 0.918 5.445 4.470 0.095 0.000 0.304 110 S C 0.527 174.975 174.600 -0.255 0.000 1.099 110 S CA 0.117 58.200 58.200 -0.196 0.000 1.003 110 S CB 2.085 65.169 63.200 -0.193 0.000 1.092 110 S HN 1.539 nan 8.310 nan 0.000 0.525 111 G N -0.184 108.441 108.800 -0.293 0.000 2.782 111 G HA2 0.631 4.649 3.960 0.095 0.000 0.304 111 G HA3 0.631 4.649 3.960 0.095 0.000 0.304 111 G C -2.230 172.412 174.900 -0.431 0.000 1.315 111 G CA -0.590 44.283 45.100 -0.379 0.000 0.791 111 G HN 0.554 nan 8.290 nan 0.000 0.519 112 Y N -0.025 120.280 120.300 0.010 0.000 2.429 112 Y HA 0.425 5.031 4.550 0.093 0.000 0.342 112 Y C 1.586 177.494 175.900 0.013 0.000 1.004 112 Y CA -0.556 57.549 58.100 0.009 0.000 1.075 112 Y CB 2.655 41.121 38.460 0.009 0.000 1.214 112 Y HN 0.416 nan 8.280 nan 0.000 0.455 113 S N 0.713 116.517 115.700 0.172 0.000 2.382 113 S HA -0.203 4.324 4.470 0.095 0.000 0.228 113 S C 1.599 176.248 174.600 0.082 0.000 1.027 113 S CA 1.675 59.933 58.200 0.096 0.000 0.991 113 S CB -0.234 63.006 63.200 0.067 0.000 0.823 113 S HN 0.918 nan 8.310 nan 0.000 0.469 114 D N 1.815 122.268 120.400 0.087 0.000 2.144 114 D HA -0.162 4.535 4.640 0.095 0.000 0.199 114 D C 1.037 177.380 176.300 0.073 0.000 0.984 114 D CA 1.156 55.190 54.000 0.056 0.000 0.834 114 D CB -0.641 40.176 40.800 0.028 0.000 0.955 114 D HN 0.213 nan 8.370 nan 0.000 0.465 115 D N 0.618 121.088 120.400 0.117 0.000 2.117 115 D HA -0.047 4.650 4.640 0.095 0.000 0.198 115 D C 2.393 178.731 176.300 0.064 0.000 0.982 115 D CA 0.550 54.634 54.000 0.139 0.000 0.828 115 D CB -0.288 40.632 40.800 0.199 0.000 0.967 115 D HN 0.344 nan 8.370 nan 0.000 0.464 116 I N 1.257 121.858 120.570 0.050 0.000 2.179 116 I HA -0.260 3.968 4.170 0.095 0.000 0.242 116 I C 2.488 178.594 176.117 -0.019 0.000 1.088 116 I CA 1.136 62.439 61.300 0.005 0.000 1.357 116 I CB -0.256 37.763 38.000 0.032 0.000 1.051 116 I HN -0.075 nan 8.210 nan 0.000 0.409 117 A N 0.754 123.579 122.820 0.010 0.000 1.902 117 A HA -0.185 4.192 4.320 0.095 0.000 0.217 117 A C 2.551 180.128 177.584 -0.012 0.000 1.181 117 A CA 1.938 53.979 52.037 0.007 0.000 0.623 117 A CB -0.908 18.100 19.000 0.012 0.000 0.818 117 A HN 0.439 nan 8.150 nan 0.000 0.443 118 A N -0.197 122.618 122.820 -0.009 0.000 1.902 118 A HA 0.134 4.511 4.320 0.095 0.000 0.217 118 A C 2.492 180.017 177.584 -0.098 0.000 1.181 118 A CA 2.175 54.223 52.037 0.019 0.000 0.623 118 A CB -0.968 18.111 19.000 0.132 0.000 0.818 118 A HN 1.075 nan 8.150 nan 0.000 0.443 119 A N -0.250 122.300 122.820 -0.450 0.000 1.930 119 A HA -0.014 4.364 4.320 0.095 0.000 0.217 119 A C 2.099 179.605 177.584 -0.129 0.000 1.175 119 A CA 1.364 52.873 52.037 -0.880 0.000 0.627 119 A CB -0.559 17.794 19.000 -1.077 0.000 0.815 119 A HN 0.491 nan 8.150 nan 0.000 0.443 120 I N -0.755 119.802 120.570 -0.023 0.000 2.179 120 I HA -0.291 3.936 4.170 0.095 0.000 0.242 120 I C 2.770 179.001 176.117 0.190 0.000 1.088 120 I CA 1.535 62.897 61.300 0.103 0.000 1.357 120 I CB -0.309 37.746 38.000 0.091 0.000 1.051 120 I HN 0.274 nan 8.210 nan 0.000 0.409 121 R N -0.697 119.897 120.500 0.158 0.000 2.096 121 R HA -0.185 4.212 4.340 0.095 0.000 0.235 121 R C 2.426 178.913 176.300 0.310 0.000 1.127 121 R CA 1.190 57.424 56.100 0.224 0.000 0.968 121 R CB -0.555 29.716 30.300 -0.049 0.000 0.861 121 R HN 0.497 nan 8.270 nan 0.000 0.440 122 H N 0.399 119.579 119.070 0.183 0.000 2.357 122 H HA -0.017 4.596 4.556 0.094 0.000 0.301 122 H C 1.855 177.401 175.328 0.364 0.000 1.082 122 H CA 1.489 57.684 56.048 0.245 0.000 1.342 122 H CB 0.207 30.126 29.762 0.262 0.000 1.389 122 H HN 0.253 nan 8.280 nan 0.000 0.511 123 A N 1.206 124.305 122.820 0.466 0.000 1.908 123 A HA -0.143 4.235 4.320 0.095 0.000 0.218 123 A C 2.687 180.478 177.584 0.345 0.000 1.181 123 A CA 1.800 54.140 52.037 0.504 0.000 0.627 123 A CB -1.037 18.197 19.000 0.390 0.000 0.818 123 A HN 0.564 nan 8.150 nan 0.000 0.445 124 A N -0.016 122.966 122.820 0.269 0.000 1.902 124 A HA -0.192 4.185 4.320 0.095 0.000 0.217 124 A C 1.771 179.444 177.584 0.148 0.000 1.181 124 A CA 1.912 54.066 52.037 0.195 0.000 0.623 124 A CB -0.619 18.500 19.000 0.198 0.000 0.818 124 A HN 0.460 nan 8.150 nan 0.000 0.443 125 D N -0.478 120.023 120.400 0.169 0.000 2.144 125 D HA -0.124 4.574 4.640 0.095 0.000 0.199 125 D C 2.134 178.441 176.300 0.010 0.000 0.984 125 D CA 1.085 55.140 54.000 0.092 0.000 0.834 125 D CB -0.242 40.616 40.800 0.096 0.000 0.955 125 D HN 0.406 nan 8.370 nan 0.000 0.465 126 Q N 0.231 120.009 119.800 -0.037 0.000 2.123 126 Q HA 0.017 4.414 4.340 0.095 0.000 0.199 126 Q C 2.223 178.351 176.000 0.212 0.000 0.966 126 Q CA 0.900 56.683 55.803 -0.033 0.000 0.845 126 Q CB -0.318 28.251 28.738 -0.282 0.000 0.907 126 Q HN 0.237 nan 8.270 nan 0.000 0.439 127 A N 0.663 123.675 122.820 0.321 0.000 1.883 127 A HA -0.185 4.192 4.320 0.095 0.000 0.217 127 A C 2.353 179.993 177.584 0.094 0.000 1.186 127 A CA 2.147 54.314 52.037 0.217 0.000 0.624 127 A CB -0.895 18.170 19.000 0.107 0.000 0.822 127 A HN 0.378 nan 8.150 nan 0.000 0.444 128 T N 0.172 114.763 114.554 0.061 0.000 2.777 128 T HA 0.019 4.427 4.350 0.095 0.000 0.266 128 T C 2.224 176.940 174.700 0.027 0.000 1.040 128 T CA 1.561 63.675 62.100 0.023 0.000 1.141 128 T CB -0.449 68.424 68.868 0.010 0.000 0.868 128 T HN 0.603 nan 8.240 nan 0.000 0.444 129 A N 1.757 124.597 122.820 0.033 0.000 1.933 129 A HA -0.104 4.273 4.320 0.095 0.000 0.218 129 A C 2.569 180.169 177.584 0.027 0.000 1.175 129 A CA 2.105 54.155 52.037 0.021 0.000 0.628 129 A CB -1.043 17.960 19.000 0.005 0.000 0.814 129 A HN 0.621 nan 8.150 nan 0.000 0.444 130 T N -4.381 110.205 114.554 0.054 0.000 3.067 130 T HA 0.370 4.777 4.350 0.095 0.000 0.257 130 T C 1.404 176.126 174.700 0.038 0.000 1.105 130 T CA 1.104 63.242 62.100 0.062 0.000 1.104 130 T CB -0.152 68.798 68.868 0.135 0.000 0.925 130 T HN 1.731 nan 8.240 nan 0.000 0.498 131 G N 1.877 110.690 108.800 0.021 0.000 2.176 131 G HA2 -0.213 3.804 3.960 0.095 0.000 0.252 131 G HA3 -0.213 3.804 3.960 0.095 0.000 0.252 131 G C 0.155 175.026 174.900 -0.048 0.000 1.024 131 G CA 0.500 45.592 45.100 -0.014 0.000 0.755 131 G HN 1.186 nan 8.290 nan 0.000 0.507 132 T N -2.839 111.688 114.554 -0.046 0.000 2.942 132 T HA 0.753 5.160 4.350 0.095 0.000 0.289 132 T C -0.248 174.306 174.700 -0.244 0.000 1.044 132 T CA -1.023 60.999 62.100 -0.130 0.000 1.023 132 T CB 2.419 71.245 68.868 -0.069 0.000 1.123 132 T HN 0.093 nan 8.240 nan 0.000 0.512 133 K N 1.796 121.930 120.400 -0.443 0.000 2.234 133 K HA 0.583 4.960 4.320 0.095 0.000 0.282 133 K C -0.427 175.820 176.600 -0.587 0.000 1.039 133 K CA -0.361 55.477 56.287 -0.749 0.000 0.928 133 K CB 1.392 32.989 32.500 -1.505 0.000 1.039 133 K HN 0.801 nan 8.250 nan 0.000 0.470 134 T N 2.824 117.154 114.554 -0.374 0.000 2.916 134 T HA 0.556 4.964 4.350 0.095 0.000 0.298 134 T C -0.042 174.679 174.700 0.035 0.000 1.031 134 T CA -0.604 61.331 62.100 -0.274 0.000 0.993 134 T CB 1.256 69.938 68.868 -0.310 0.000 1.045 134 T HN 0.330 nan 8.240 nan 0.000 0.454 135 I N 2.920 123.476 120.570 -0.024 0.000 2.406 135 I HA 0.460 4.688 4.170 0.095 0.000 0.290 135 I C -0.413 175.683 176.117 -0.036 0.000 0.999 135 I CA -0.845 60.483 61.300 0.048 0.000 1.124 135 I CB 1.601 39.638 38.000 0.062 0.000 1.289 135 I HN 0.468 nan 8.210 nan 0.000 0.441 136 I N 4.802 125.380 120.570 0.013 0.000 2.342 136 I HA 0.187 4.414 4.170 0.095 0.000 0.291 136 I C 0.316 176.442 176.117 0.015 0.000 1.010 136 I CA 0.121 61.428 61.300 0.011 0.000 1.308 136 I CB 1.411 39.444 38.000 0.055 0.000 1.400 136 I HN 0.480 nan 8.210 nan 0.000 0.488 137 S N 7.974 123.676 115.700 0.004 0.000 2.596 137 S HA 0.596 5.123 4.470 0.095 0.000 0.318 137 S C -0.513 174.107 174.600 0.035 0.000 1.097 137 S CA -0.699 57.510 58.200 0.015 0.000 1.080 137 S CB 0.514 63.714 63.200 -0.001 0.000 0.991 137 S HN 0.507 nan 8.310 nan 0.000 0.471 138 M N 3.977 123.604 119.600 0.046 0.000 2.006 138 M HA 0.272 4.809 4.480 0.095 0.000 0.314 138 M C -0.256 176.090 176.300 0.076 0.000 0.926 138 M CA -0.286 55.052 55.300 0.062 0.000 0.906 138 M CB 1.532 34.167 32.600 0.058 0.000 1.422 138 M HN 0.429 nan 8.290 nan 0.000 0.397 139 S N 4.982 120.747 115.700 0.108 0.000 4.120 139 S HA 0.459 4.986 4.470 0.095 0.000 0.196 139 S C -0.491 174.220 174.600 0.185 0.000 1.447 139 S CA -0.512 57.778 58.200 0.151 0.000 0.939 139 S CB -0.872 62.426 63.200 0.164 0.000 1.496 139 S HN 0.570 nan 8.310 nan 0.000 0.460 140 L N -2.204 119.083 121.223 0.107 0.000 2.892 140 L HA 1.060 5.457 4.340 0.095 0.000 0.269 140 L C -0.570 176.335 176.870 0.058 0.000 1.058 140 L CA -0.745 54.134 54.840 0.065 0.000 0.923 140 L CB 0.867 42.952 42.059 0.043 0.000 1.518 140 L HN 0.191 nan 8.230 nan 0.000 0.402 141 G N -0.573 108.255 108.800 0.046 0.000 2.368 141 G HA2 0.561 4.578 3.960 0.095 0.000 0.301 141 G HA3 0.561 4.578 3.960 0.095 0.000 0.301 141 G C -1.834 173.103 174.900 0.061 0.000 1.640 141 G CA -0.035 45.103 45.100 0.063 0.000 0.941 141 G HN 1.249 nan 8.290 nan 0.000 0.695 142 S N -0.785 114.972 115.700 0.095 0.000 2.588 142 S HA 0.739 5.266 4.470 0.095 0.000 0.275 142 S C 1.550 176.239 174.600 0.149 0.000 1.130 142 S CA 0.805 59.060 58.200 0.092 0.000 0.855 142 S CB 1.547 64.790 63.200 0.073 0.000 1.116 142 S HN 2.052 nan 8.310 nan 0.000 0.472 143 S N 1.989 117.764 115.700 0.124 0.000 2.402 143 S HA 0.206 4.733 4.470 0.095 0.000 0.229 143 S C 0.913 175.640 174.600 0.212 0.000 1.021 143 S CA 0.541 58.839 58.200 0.162 0.000 0.974 143 S CB -0.646 62.615 63.200 0.102 0.000 0.800 143 S HN 1.223 nan 8.310 nan 0.000 0.484 144 A N 2.234 125.121 122.820 0.112 0.000 2.328 144 A HA 0.557 4.934 4.320 0.095 0.000 0.284 144 A C 0.216 177.717 177.584 -0.139 0.000 1.160 144 A CA -0.628 51.406 52.037 -0.005 0.000 0.818 144 A CB 0.078 19.066 19.000 -0.019 0.000 1.087 144 A HN 0.341 nan 8.150 nan 0.000 0.504 145 N N 1.870 120.236 118.700 -0.557 0.000 2.453 145 N HA 0.008 4.806 4.740 0.095 0.000 0.253 145 N C -0.556 174.792 175.510 -0.269 0.000 1.252 145 N CA 0.327 52.920 53.050 -0.761 0.000 0.917 145 N CB 0.369 38.181 38.487 -1.125 0.000 1.117 145 N HN 0.747 nan 8.380 nan 0.000 0.442 146 N N 0.300 118.908 118.700 -0.153 0.000 2.410 146 N HA 0.080 4.877 4.740 0.095 0.000 0.287 146 N C 0.211 175.692 175.510 -0.048 0.000 1.044 146 N CA -0.307 52.702 53.050 -0.068 0.000 0.881 146 N CB 1.095 39.573 38.487 -0.014 0.000 1.405 146 N HN 0.563 nan 8.380 nan 0.000 0.490 147 S N 3.624 119.297 115.700 -0.044 0.000 2.453 147 S HA -0.047 4.480 4.470 0.095 0.000 0.231 147 S C 1.910 176.506 174.600 -0.007 0.000 1.005 147 S CA 0.345 58.528 58.200 -0.029 0.000 0.949 147 S CB -0.249 62.934 63.200 -0.029 0.000 0.774 147 S HN 0.601 nan 8.310 nan 0.000 0.510 148 L N 0.684 121.905 121.223 -0.003 0.000 2.017 148 L HA -0.015 4.382 4.340 0.095 0.000 0.208 148 L C 2.623 179.502 176.870 0.015 0.000 1.073 148 L CA 1.412 56.254 54.840 0.004 0.000 0.745 148 L CB -0.745 41.318 42.059 0.007 0.000 0.894 148 L HN 0.282 nan 8.230 nan 0.000 0.432 149 I N 0.109 120.693 120.570 0.023 0.000 2.252 149 I HA -0.255 3.972 4.170 0.095 0.000 0.245 149 I C 2.863 179.010 176.117 0.051 0.000 1.102 149 I CA 1.554 62.879 61.300 0.041 0.000 1.385 149 I CB -0.288 37.743 38.000 0.051 0.000 1.064 149 I HN 0.354 nan 8.210 nan 0.000 0.414 150 S N 0.468 116.193 115.700 0.041 0.000 2.383 150 S HA -0.171 4.356 4.470 0.095 0.000 0.227 150 S C 2.156 176.788 174.600 0.054 0.000 1.026 150 S CA 1.207 59.438 58.200 0.050 0.000 0.981 150 S CB -0.767 62.453 63.200 0.033 0.000 0.818 150 S HN 0.548 nan 8.310 nan 0.000 0.472 151 S N 2.857 118.583 115.700 0.044 0.000 2.383 151 S HA 0.110 4.637 4.470 0.095 0.000 0.227 151 S C 2.138 176.792 174.600 0.091 0.000 1.026 151 S CA 0.800 59.034 58.200 0.057 0.000 0.981 151 S CB -1.041 62.177 63.200 0.031 0.000 0.818 151 S HN 0.797 nan 8.310 nan 0.000 0.472 152 A N 1.672 124.534 122.820 0.070 0.000 1.902 152 A HA 0.051 4.428 4.320 0.095 0.000 0.217 152 A C 2.434 180.123 177.584 0.174 0.000 1.181 152 A CA 1.673 53.770 52.037 0.100 0.000 0.623 152 A CB -1.221 17.814 19.000 0.057 0.000 0.818 152 A HN 0.446 nan 8.150 nan 0.000 0.443 153 V N 1.006 120.997 119.914 0.128 0.000 2.332 153 V HA -0.291 3.887 4.120 0.095 0.000 0.248 153 V C 2.331 178.517 176.094 0.153 0.000 1.055 153 V CA 2.261 64.636 62.300 0.126 0.000 1.038 153 V CB -1.035 30.831 31.823 0.072 0.000 0.651 153 V HN 0.561 nan 8.190 nan 0.000 0.450 154 N N -0.639 118.144 118.700 0.137 0.000 2.120 154 N HA -0.205 4.592 4.740 0.095 0.000 0.188 154 N C 1.703 177.348 175.510 0.225 0.000 1.024 154 N CA 1.824 54.967 53.050 0.155 0.000 0.852 154 N CB -0.598 37.963 38.487 0.123 0.000 1.003 154 N HN 0.660 nan 8.380 nan 0.000 0.424 155 Y N 1.398 121.756 120.300 0.097 0.000 2.097 155 Y HA -0.194 4.409 4.550 0.089 0.000 0.282 155 Y C 2.282 178.251 175.900 0.115 0.000 1.152 155 Y CA 2.057 60.214 58.100 0.095 0.000 1.136 155 Y CB -0.558 37.950 38.460 0.079 0.000 0.975 155 Y HN 0.086 nan 8.280 nan 0.000 0.498 156 A N -0.644 122.339 122.820 0.272 0.000 1.902 156 A HA -0.256 4.121 4.320 0.095 0.000 0.217 156 A C 2.152 179.816 177.584 0.134 0.000 1.181 156 A CA 1.769 53.905 52.037 0.166 0.000 0.623 156 A CB -1.625 17.508 19.000 0.221 0.000 0.818 156 A HN 0.701 nan 8.150 nan 0.000 0.443 157 Y N 1.134 121.460 120.300 0.044 0.000 2.181 157 Y HA -0.179 4.454 4.550 0.139 0.000 0.288 157 Y C 2.777 178.679 175.900 0.003 0.000 1.146 157 Y CA 1.734 59.851 58.100 0.028 0.000 1.164 157 Y CB -0.306 38.174 38.460 0.033 0.000 0.982 157 Y HN 0.306 nan 8.280 nan 0.000 0.515 158 S N -0.376 115.388 115.700 0.106 0.000 2.469 158 S HA -0.131 4.396 4.470 0.095 0.000 0.238 158 S C 1.401 175.950 174.600 -0.085 0.000 0.998 158 S CA 1.249 59.451 58.200 0.003 0.000 0.957 158 S CB -0.226 62.978 63.200 0.008 0.000 0.764 158 S HN 0.409 nan 8.310 nan 0.000 0.514 159 K N 0.033 120.362 120.400 -0.119 0.000 2.399 159 K HA 0.301 4.678 4.320 0.095 0.000 0.204 159 K C 0.967 177.526 176.600 -0.069 0.000 1.023 159 K CA 0.323 56.531 56.287 -0.132 0.000 1.127 159 K CB 0.746 33.108 32.500 -0.230 0.000 0.856 159 K HN 0.296 nan 8.250 nan 0.000 0.514 160 G N 0.855 109.612 108.800 -0.071 0.000 2.157 160 G HA2 -0.218 3.799 3.960 0.095 0.000 0.239 160 G HA3 -0.218 3.799 3.960 0.095 0.000 0.239 160 G C 0.077 175.017 174.900 0.067 0.000 0.982 160 G CA -0.233 44.849 45.100 -0.031 0.000 0.650 160 G HN 0.110 nan 8.290 nan 0.000 0.527 161 V N 1.056 121.003 119.914 0.055 0.000 2.607 161 V HA 0.641 4.818 4.120 0.095 0.000 0.289 161 V C 0.755 176.927 176.094 0.130 0.000 1.053 161 V CA -0.625 61.756 62.300 0.135 0.000 0.996 161 V CB 1.685 33.578 31.823 0.117 0.000 0.995 161 V HN 0.406 nan 8.190 nan 0.000 0.476 162 L N 5.536 126.854 121.223 0.158 0.000 2.312 162 L HA 0.564 4.962 4.340 0.095 0.000 0.281 162 L C -0.546 176.391 176.870 0.113 0.000 1.070 162 L CA 0.379 55.265 54.840 0.078 0.000 0.805 162 L CB 1.049 43.056 42.059 -0.087 0.000 1.174 162 L HN 0.491 nan 8.230 nan 0.000 0.434 163 I N 5.379 126.031 120.570 0.137 0.000 2.378 163 I HA 0.478 4.705 4.170 0.095 0.000 0.291 163 I C -0.745 175.395 176.117 0.039 0.000 0.992 163 I CA -0.345 61.007 61.300 0.088 0.000 1.154 163 I CB 1.832 39.890 38.000 0.097 0.000 1.315 163 I HN 0.192 nan 8.210 nan 0.000 0.448 164 V N 5.061 124.989 119.914 0.024 0.000 2.540 164 V HA 0.951 5.128 4.120 0.095 0.000 0.302 164 V C -0.168 175.936 176.094 0.016 0.000 1.035 164 V CA -0.549 61.755 62.300 0.006 0.000 0.873 164 V CB 1.518 33.342 31.823 0.001 0.000 0.992 164 V HN 0.869 nan 8.190 nan 0.000 0.428 165 A N 3.093 125.918 122.820 0.009 0.000 2.572 165 A HA 0.953 5.330 4.320 0.095 0.000 0.295 165 A C -0.268 177.328 177.584 0.020 0.000 1.072 165 A CA -0.254 51.796 52.037 0.022 0.000 0.691 165 A CB 1.604 20.618 19.000 0.023 0.000 1.291 165 A HN 1.533 nan 8.150 nan 0.000 0.404 166 A N 0.316 123.160 122.820 0.040 0.000 2.462 166 A HA 0.539 4.917 4.320 0.095 0.000 0.243 166 A C 1.371 178.973 177.584 0.030 0.000 1.076 166 A CA 0.415 52.482 52.037 0.049 0.000 0.773 166 A CB -0.008 19.038 19.000 0.077 0.000 1.010 166 A HN 2.212 nan 8.150 nan 0.000 0.493 167 A N 1.795 124.632 122.820 0.029 0.000 1.969 167 A HA 0.447 4.824 4.320 0.095 0.000 0.218 167 A C 1.502 179.103 177.584 0.028 0.000 1.169 167 A CA 1.742 53.785 52.037 0.011 0.000 0.635 167 A CB -0.890 18.117 19.000 0.011 0.000 0.810 167 A HN 2.851 nan 8.150 nan 0.000 0.445 168 G N -1.723 107.116 108.800 0.066 0.000 2.497 168 G HA2 0.012 4.029 3.960 0.095 0.000 0.686 168 G HA3 0.012 4.029 3.960 0.095 0.000 0.686 168 G C -0.699 174.278 174.900 0.129 0.000 1.288 168 G CA -0.177 44.971 45.100 0.079 0.000 0.899 168 G HN 0.274 nan 8.290 nan 0.000 0.608 169 N N 0.164 118.939 118.700 0.126 0.000 2.416 169 N HA 0.234 5.031 4.740 0.095 0.000 0.267 169 N C 1.049 176.651 175.510 0.153 0.000 1.294 169 N CA 0.468 53.633 53.050 0.192 0.000 0.891 169 N CB 1.039 39.572 38.487 0.077 0.000 1.238 169 N HN 0.931 nan 8.380 nan 0.000 0.508 170 S N -1.666 114.100 115.700 0.110 0.000 2.588 170 S HA 0.323 4.850 4.470 0.095 0.000 0.245 170 S C 0.962 175.591 174.600 0.048 0.000 1.021 170 S CA -0.754 57.485 58.200 0.066 0.000 1.006 170 S CB 0.411 63.633 63.200 0.038 0.000 0.830 170 S HN 0.192 nan 8.310 nan 0.000 0.468 171 G N 1.194 110.050 108.800 0.092 0.000 2.651 171 G HA2 0.382 4.399 3.960 0.095 0.000 0.260 171 G HA3 0.382 4.399 3.960 0.095 0.000 0.260 171 G C 0.149 175.064 174.900 0.025 0.000 1.216 171 G CA -0.713 44.438 45.100 0.086 0.000 0.913 171 G HN 0.651 nan 8.290 nan 0.000 0.535 172 Y N -1.167 119.133 120.300 0.001 0.000 2.507 172 Y HA 0.411 5.017 4.550 0.093 0.000 0.254 172 Y C 1.290 177.198 175.900 0.012 0.000 1.171 172 Y CA -0.566 57.538 58.100 0.006 0.000 1.238 172 Y CB -0.616 37.866 38.460 0.037 0.000 1.148 172 Y HN 0.363 nan 8.280 nan 0.000 0.525 173 S N 1.514 117.147 115.700 -0.112 0.000 2.525 173 S HA -0.054 4.473 4.470 0.095 0.000 0.285 173 S C 0.229 174.857 174.600 0.046 0.000 1.283 173 S CA -0.751 57.425 58.200 -0.039 0.000 1.072 173 S CB 0.870 63.997 63.200 -0.123 0.000 0.867 173 S HN 0.535 nan 8.310 nan 0.000 0.492 174 Q N 2.080 121.959 119.800 0.131 0.000 2.348 174 Q HA 0.041 4.438 4.340 0.095 0.000 0.331 174 Q C 1.314 177.189 176.000 -0.208 0.000 1.099 174 Q CA 1.970 57.788 55.803 0.025 0.000 1.021 174 Q CB -0.171 28.464 28.738 -0.173 0.000 1.166 174 Q HN 1.692 nan 8.270 nan 0.000 0.393 175 G N 2.871 111.367 108.800 -0.507 0.000 2.137 175 G HA2 -0.275 3.742 3.960 0.095 0.000 0.237 175 G HA3 -0.275 3.742 3.960 0.095 0.000 0.237 175 G C 0.513 175.198 174.900 -0.359 0.000 1.002 175 G CA 0.755 45.315 45.100 -0.900 0.000 0.702 175 G HN 0.782 nan 8.290 nan 0.000 0.515 176 T N -1.704 112.727 114.554 -0.206 0.000 3.081 176 T HA 0.430 4.837 4.350 0.095 0.000 0.250 176 T C 1.474 176.152 174.700 -0.036 0.000 1.100 176 T CA 0.364 62.424 62.100 -0.067 0.000 1.038 176 T CB 0.605 69.455 68.868 -0.029 0.000 0.962 176 T HN 0.808 nan 8.240 nan 0.000 0.516 177 I N 2.407 122.930 120.570 -0.078 0.000 2.845 177 I HA 0.348 4.576 4.170 0.095 0.000 0.296 177 I C 0.842 176.931 176.117 -0.046 0.000 1.216 177 I CA 0.143 61.410 61.300 -0.055 0.000 1.438 177 I CB 0.191 38.150 38.000 -0.069 0.000 1.342 177 I HN 0.345 nan 8.210 nan 0.000 0.577 178 G N 5.816 114.584 108.800 -0.053 0.000 2.820 178 G HA2 0.472 4.489 3.960 0.095 0.000 0.291 178 G HA3 0.472 4.489 3.960 0.095 0.000 0.291 178 G C -1.831 172.968 174.900 -0.169 0.000 1.323 178 G CA -0.459 44.636 45.100 -0.009 0.000 1.055 178 G HN 0.562 nan 8.290 nan 0.000 0.520 179 Y N -0.432 119.894 120.300 0.044 0.000 2.468 179 Y HA 0.396 4.944 4.550 -0.004 0.000 0.342 179 Y C -1.343 174.576 175.900 0.030 0.000 1.021 179 Y CA -2.047 56.074 58.100 0.036 0.000 1.079 179 Y CB 2.908 41.387 38.460 0.032 0.000 1.226 179 Y HN 0.300 nan 8.280 nan 0.000 0.460 180 P HA 0.006 nan 4.420 nan 0.000 0.249 180 P C 1.200 178.516 177.300 0.027 0.000 1.229 180 P CA 0.891 64.080 63.100 0.148 0.000 0.788 180 P CB 0.243 32.006 31.700 0.104 0.000 1.072 181 G N 1.728 110.507 108.800 -0.034 0.000 2.469 181 G HA2 -0.292 3.725 3.960 0.095 0.000 0.219 181 G HA3 -0.292 3.725 3.960 0.095 0.000 0.219 181 G C 1.644 176.449 174.900 -0.157 0.000 1.150 181 G CA 0.901 45.953 45.100 -0.079 0.000 0.763 181 G HN 0.363 nan 8.290 nan 0.000 0.561 182 A N -0.221 122.386 122.820 -0.355 0.000 2.239 182 A HA 0.401 4.778 4.320 0.095 0.000 0.209 182 A C 1.162 178.603 177.584 -0.239 0.000 1.171 182 A CA -0.047 51.728 52.037 -0.437 0.000 0.768 182 A CB -0.229 18.194 19.000 -0.961 0.000 0.790 182 A HN 0.346 nan 8.150 nan 0.000 0.478 183 L N -0.423 120.748 121.223 -0.087 0.000 2.461 183 L HA 0.108 4.505 4.340 0.095 0.000 0.272 183 L C -1.327 175.517 176.870 -0.043 0.000 1.197 183 L CA -1.530 53.331 54.840 0.035 0.000 0.836 183 L CB 0.456 42.553 42.059 0.064 0.000 1.105 183 L HN 0.052 nan 8.230 nan 0.000 0.477 184 P HA -0.130 nan 4.420 nan 0.000 0.217 184 P C 0.602 177.791 177.300 -0.186 0.000 1.148 184 P CA 1.223 64.274 63.100 -0.082 0.000 0.828 184 P CB 0.153 31.820 31.700 -0.054 0.000 0.783 185 N N -1.149 117.387 118.700 -0.273 0.000 2.383 185 N HA 0.147 4.944 4.740 0.095 0.000 0.192 185 N C 0.305 175.576 175.510 -0.399 0.000 1.141 185 N CA 0.175 52.862 53.050 -0.605 0.000 0.851 185 N CB 0.067 38.118 38.487 -0.727 0.000 0.976 185 N HN 0.072 nan 8.380 nan 0.000 0.465 186 A N 0.269 122.978 122.820 -0.186 0.000 2.350 186 A HA 0.643 5.020 4.320 0.095 0.000 0.324 186 A C -0.222 177.309 177.584 -0.088 0.000 1.118 186 A CA -0.596 51.386 52.037 -0.091 0.000 0.783 186 A CB 1.024 19.997 19.000 -0.045 0.000 1.236 186 A HN 0.118 nan 8.150 nan 0.000 0.457 187 I N 2.343 122.875 120.570 -0.063 0.000 2.322 187 I HA 0.349 4.576 4.170 0.095 0.000 0.292 187 I C 0.831 176.907 176.117 -0.069 0.000 1.060 187 I CA 0.115 61.365 61.300 -0.083 0.000 1.309 187 I CB 1.183 39.139 38.000 -0.074 0.000 1.415 187 I HN 0.685 nan 8.210 nan 0.000 0.492 188 A N 7.020 129.790 122.820 -0.084 0.000 2.366 188 A HA 0.585 4.962 4.320 0.095 0.000 0.272 188 A C -0.260 177.292 177.584 -0.054 0.000 1.135 188 A CA -0.331 51.669 52.037 -0.063 0.000 0.804 188 A CB 0.496 19.453 19.000 -0.072 0.000 1.064 188 A HN 0.483 nan 8.150 nan 0.000 0.499 189 V N 2.655 122.554 119.914 -0.024 0.000 2.384 189 V HA 0.578 4.755 4.120 0.095 0.000 0.287 189 V C 0.680 176.774 176.094 0.000 0.000 1.020 189 V CA -0.304 61.989 62.300 -0.012 0.000 0.850 189 V CB 1.015 32.843 31.823 0.009 0.000 0.987 189 V HN 1.137 nan 8.190 nan 0.000 0.436 190 A N 4.051 126.861 122.820 -0.017 0.000 2.302 190 A HA 0.882 5.259 4.320 0.095 0.000 0.285 190 A C 0.341 177.903 177.584 -0.037 0.000 1.105 190 A CA -0.145 51.879 52.037 -0.023 0.000 0.816 190 A CB 0.924 19.895 19.000 -0.048 0.000 1.067 190 A HN 1.273 nan 8.150 nan 0.000 0.489 191 A N 1.476 124.278 122.820 -0.030 0.000 2.290 191 A HA 0.630 5.008 4.320 0.095 0.000 0.310 191 A C -0.269 177.246 177.584 -0.115 0.000 1.202 191 A CA -0.414 51.604 52.037 -0.032 0.000 0.837 191 A CB 0.095 19.168 19.000 0.122 0.000 1.139 191 A HN 0.775 nan 8.150 nan 0.000 0.509 192 L N 1.999 123.146 121.223 -0.126 0.000 2.360 192 L HA 0.490 4.887 4.340 0.095 0.000 0.271 192 L C 0.656 177.580 176.870 0.090 0.000 1.057 192 L CA -0.560 54.221 54.840 -0.098 0.000 0.803 192 L CB 1.420 43.322 42.059 -0.263 0.000 1.207 192 L HN 0.929 nan 8.230 nan 0.000 0.445 193 E N 0.440 120.684 120.200 0.074 0.000 2.249 193 E HA 0.218 4.625 4.350 0.095 0.000 0.263 193 E C -0.752 175.790 176.600 -0.097 0.000 0.950 193 E CA -0.915 55.521 56.400 0.060 0.000 0.827 193 E CB 1.341 31.025 29.700 -0.027 0.000 1.220 193 E HN 0.349 nan 8.360 nan 0.000 0.411 194 N N 1.231 119.572 118.700 -0.600 0.000 3.303 194 N HA 0.155 4.952 4.740 0.095 0.000 0.304 194 N C -1.725 173.585 175.510 -0.333 0.000 1.302 194 N CA -0.099 52.480 53.050 -0.784 0.000 1.213 194 N CB -0.112 37.380 38.487 -1.657 0.000 1.481 194 N HN 0.353 nan 8.380 nan 0.000 0.546 195 V N 1.151 120.969 119.914 -0.160 0.000 2.888 195 V HA 0.359 4.537 4.120 0.095 0.000 0.309 195 V C -0.607 175.388 176.094 -0.166 0.000 1.114 195 V CA -1.028 61.176 62.300 -0.160 0.000 0.940 195 V CB 2.311 34.051 31.823 -0.139 0.000 1.021 195 V HN 0.192 nan 8.190 nan 0.000 0.426 196 Q N 3.052 122.733 119.800 -0.199 0.000 2.245 196 Q HA 0.614 5.011 4.340 0.095 0.000 0.256 196 Q C -0.787 175.121 176.000 -0.154 0.000 0.942 196 Q CA -0.291 55.386 55.803 -0.211 0.000 0.896 196 Q CB 2.483 31.086 28.738 -0.225 0.000 1.272 196 Q HN 0.792 nan 8.270 nan 0.000 0.442 197 Q N 1.404 121.121 119.800 -0.139 0.000 2.309 197 Q HA 0.233 4.630 4.340 0.095 0.000 0.273 197 Q C -1.007 174.929 176.000 -0.107 0.000 1.040 197 Q CA -0.213 55.513 55.803 -0.128 0.000 0.834 197 Q CB 1.091 29.735 28.738 -0.155 0.000 1.345 197 Q HN 0.778 nan 8.270 nan 0.000 0.414 198 N N 2.264 120.909 118.700 -0.092 0.000 2.725 198 N HA -0.282 4.515 4.740 0.095 0.000 0.249 198 N C 0.397 175.872 175.510 -0.059 0.000 1.103 198 N CA 0.660 53.668 53.050 -0.070 0.000 0.707 198 N CB -0.974 37.472 38.487 -0.068 0.000 1.043 198 N HN 1.042 nan 8.380 nan 0.000 0.553 199 G N -1.348 107.409 108.800 -0.071 0.000 2.162 199 G HA2 -0.337 3.680 3.960 0.095 0.000 0.260 199 G HA3 -0.337 3.680 3.960 0.095 0.000 0.260 199 G C 0.199 175.058 174.900 -0.069 0.000 0.976 199 G CA 1.127 46.188 45.100 -0.066 0.000 0.655 199 G HN 1.064 nan 8.290 nan 0.000 0.533 200 T N -3.121 111.387 114.554 -0.077 0.000 2.838 200 T HA 0.655 5.062 4.350 0.095 0.000 0.292 200 T C 0.140 174.775 174.700 -0.109 0.000 1.113 200 T CA -0.956 61.115 62.100 -0.048 0.000 1.008 200 T CB 1.727 70.619 68.868 0.040 0.000 1.259 200 T HN 0.397 nan 8.240 nan 0.000 0.520 201 Y N 0.735 121.042 120.300 0.011 0.000 2.652 201 Y HA 0.310 4.918 4.550 0.096 0.000 0.344 201 Y C 1.433 177.279 175.900 -0.090 0.000 1.254 201 Y CA 0.010 58.085 58.100 -0.042 0.000 1.480 201 Y CB 0.507 38.931 38.460 -0.060 0.000 1.345 201 Y HN 0.564 nan 8.280 nan 0.000 0.617 202 R N 1.473 122.000 120.500 0.045 0.000 2.346 202 R HA 0.495 4.893 4.340 0.095 0.000 0.311 202 R C -1.448 174.801 176.300 -0.086 0.000 0.983 202 R CA -0.700 55.360 56.100 -0.066 0.000 0.880 202 R CB 0.805 31.032 30.300 -0.122 0.000 1.100 202 R HN 0.529 nan 8.270 nan 0.000 0.453 203 V N 3.994 123.828 119.914 -0.134 0.000 2.585 203 V HA 0.116 4.293 4.120 0.095 0.000 0.296 203 V C 0.739 176.707 176.094 -0.210 0.000 1.035 203 V CA -0.133 62.069 62.300 -0.163 0.000 1.084 203 V CB 0.932 32.656 31.823 -0.164 0.000 0.953 203 V HN 0.951 nan 8.190 nan 0.000 0.483 204 A N 3.540 126.190 122.820 -0.283 0.000 2.498 204 A HA 0.148 4.525 4.320 0.095 0.000 0.239 204 A C 1.134 178.489 177.584 -0.381 0.000 1.068 204 A CA -0.293 51.491 52.037 -0.422 0.000 0.766 204 A CB -0.045 18.442 19.000 -0.855 0.000 1.003 204 A HN 0.909 nan 8.150 nan 0.000 0.497 205 D N 0.401 120.687 120.400 -0.190 0.000 2.149 205 D HA -0.191 4.506 4.640 0.095 0.000 0.198 205 D C 1.502 177.873 176.300 0.119 0.000 0.990 205 D CA 2.448 56.495 54.000 0.078 0.000 0.839 205 D CB -0.347 40.599 40.800 0.244 0.000 0.948 205 D HN 0.863 nan 8.370 nan 0.000 0.460 206 Y N 0.050 120.442 120.300 0.153 0.000 2.509 206 Y HA 0.177 4.782 4.550 0.091 0.000 0.293 206 Y C 1.092 177.046 175.900 0.090 0.000 1.133 206 Y CA -0.217 57.951 58.100 0.113 0.000 1.283 206 Y CB -0.817 37.691 38.460 0.081 0.000 1.001 206 Y HN -0.275 nan 8.280 nan 0.000 0.555 207 S N 1.414 117.027 115.700 -0.146 0.000 2.533 207 S HA 0.170 4.697 4.470 0.095 0.000 0.282 207 S C 0.269 174.905 174.600 0.061 0.000 1.304 207 S CA -0.489 57.717 58.200 0.009 0.000 1.063 207 S CB 0.039 63.151 63.200 -0.146 0.000 0.881 207 S HN 0.462 nan 8.310 nan 0.000 0.493 208 S N 3.711 119.461 115.700 0.084 0.000 2.562 208 S HA 0.297 4.824 4.470 0.095 0.000 0.281 208 S C 0.146 174.758 174.600 0.020 0.000 1.333 208 S CA -0.364 57.866 58.200 0.050 0.000 1.052 208 S CB 0.335 63.557 63.200 0.036 0.000 0.884 208 S HN 0.622 nan 8.310 nan 0.000 0.506 209 R N 1.116 121.629 120.500 0.022 0.000 2.540 209 R HA 0.611 5.008 4.340 0.095 0.000 0.287 209 R C 0.992 177.283 176.300 -0.015 0.000 0.980 209 R CA -0.115 56.019 56.100 0.056 0.000 0.966 209 R CB 0.738 31.156 30.300 0.197 0.000 1.106 209 R HN 0.727 nan 8.270 nan 0.000 0.480 210 G N 0.758 109.595 108.800 0.061 0.000 2.514 210 G HA2 0.150 4.167 3.960 0.095 0.000 0.245 210 G HA3 0.150 4.167 3.960 0.095 0.000 0.245 210 G C -0.984 173.784 174.900 -0.219 0.000 1.488 210 G CA 0.004 45.081 45.100 -0.038 0.000 1.063 210 G HN 0.445 nan 8.290 nan 0.000 0.557 211 Y N -1.382 118.941 120.300 0.038 0.000 2.429 211 Y HA 0.405 5.000 4.550 0.074 0.000 0.342 211 Y C 1.375 177.183 175.900 -0.152 0.000 1.004 211 Y CA -0.695 57.346 58.100 -0.099 0.000 1.075 211 Y CB 2.151 40.582 38.460 -0.048 0.000 1.214 211 Y HN 0.239 nan 8.280 nan 0.000 0.455 212 I N 0.387 120.852 120.570 -0.175 0.000 2.208 212 I HA -0.334 3.893 4.170 0.095 0.000 0.245 212 I C 2.376 178.489 176.117 -0.007 0.000 1.097 212 I CA 1.823 63.032 61.300 -0.153 0.000 1.363 212 I CB -0.199 37.677 38.000 -0.207 0.000 1.051 212 I HN 0.682 nan 8.210 nan 0.000 0.413 213 S N -0.058 115.655 115.700 0.022 0.000 2.400 213 S HA -0.180 4.347 4.470 0.095 0.000 0.232 213 S C 1.855 176.470 174.600 0.024 0.000 1.025 213 S CA 2.104 60.313 58.200 0.015 0.000 0.993 213 S CB -0.343 62.857 63.200 0.001 0.000 0.808 213 S HN 0.643 nan 8.310 nan 0.000 0.478 214 T N -1.624 112.960 114.554 0.050 0.000 3.044 214 T HA 0.658 5.065 4.350 0.095 0.000 0.260 214 T C 0.213 174.954 174.700 0.068 0.000 1.019 214 T CA 0.197 62.328 62.100 0.052 0.000 0.921 214 T CB 0.405 69.302 68.868 0.049 0.000 1.053 214 T HN 0.357 nan 8.240 nan 0.000 0.533 215 A N 0.147 123.013 122.820 0.077 0.000 2.309 215 A HA 0.754 5.132 4.320 0.095 0.000 0.298 215 A C 1.324 178.912 177.584 0.007 0.000 1.165 215 A CA 0.035 52.114 52.037 0.071 0.000 0.821 215 A CB 0.080 19.164 19.000 0.140 0.000 1.102 215 A HN 1.130 nan 8.150 nan 0.000 0.500 216 G N 1.712 110.463 108.800 -0.082 0.000 2.421 216 G HA2 -0.175 3.843 3.960 0.095 0.000 0.188 216 G HA3 -0.175 3.843 3.960 0.095 0.000 0.188 216 G C 0.360 175.151 174.900 -0.183 0.000 1.001 216 G CA 0.664 45.673 45.100 -0.151 0.000 0.693 216 G HN 0.894 nan 8.290 nan 0.000 0.479 217 D N 0.061 120.392 120.400 -0.115 0.000 2.339 217 D HA 0.151 4.848 4.640 0.095 0.000 0.217 217 D C 0.965 177.259 176.300 -0.011 0.000 1.050 217 D CA -0.145 53.837 54.000 -0.030 0.000 0.856 217 D CB -0.521 40.290 40.800 0.018 0.000 0.922 217 D HN 0.631 nan 8.370 nan 0.000 0.518 218 Y N -0.795 119.338 120.300 -0.280 0.000 3.491 218 Y HA -0.224 4.384 4.550 0.096 0.000 0.215 218 Y C -0.553 175.229 175.900 -0.197 0.000 1.219 218 Y CA 0.208 57.862 58.100 -0.743 0.000 1.485 218 Y CB -1.869 36.130 38.460 -0.768 0.000 1.450 218 Y HN -0.028 nan 8.280 nan 0.000 0.603 219 V N 1.533 121.574 119.914 0.211 0.000 2.623 219 V HA 0.389 4.566 4.120 0.095 0.000 0.304 219 V C 0.071 176.335 176.094 0.283 0.000 1.054 219 V CA -1.201 61.264 62.300 0.276 0.000 0.882 219 V CB 2.159 34.067 31.823 0.142 0.000 1.002 219 V HN 0.019 nan 8.190 nan 0.000 0.424 220 I N 4.302 125.022 120.570 0.250 0.000 2.337 220 I HA 0.382 4.610 4.170 0.095 0.000 0.291 220 I C 0.275 176.435 176.117 0.072 0.000 1.046 220 I CA 0.027 61.404 61.300 0.129 0.000 1.324 220 I CB 1.135 39.146 38.000 0.017 0.000 1.409 220 I HN 0.727 nan 8.210 nan 0.000 0.494 221 Q N 3.534 123.372 119.800 0.063 0.000 2.252 221 Q HA 0.348 4.745 4.340 0.095 0.000 0.256 221 Q C -0.104 175.908 176.000 0.020 0.000 1.020 221 Q CA -0.763 55.061 55.803 0.035 0.000 0.913 221 Q CB 1.011 29.768 28.738 0.032 0.000 1.286 221 Q HN 0.485 nan 8.270 nan 0.000 0.480 222 E N -0.283 119.924 120.200 0.011 0.000 2.465 222 E HA 0.172 4.579 4.350 0.095 0.000 0.260 222 E C 0.209 176.816 176.600 0.011 0.000 0.980 222 E CA 1.063 57.471 56.400 0.013 0.000 0.927 222 E CB -0.156 29.569 29.700 0.041 0.000 0.934 222 E HN 0.715 nan 8.360 nan 0.000 0.459 223 G N 3.877 112.685 108.800 0.014 0.000 2.175 223 G HA2 -0.205 3.813 3.960 0.095 0.000 0.244 223 G HA3 -0.205 3.813 3.960 0.095 0.000 0.244 223 G C -0.400 174.614 174.900 0.189 0.000 0.982 223 G CA 0.126 45.316 45.100 0.151 0.000 0.641 223 G HN 0.635 nan 8.290 nan 0.000 0.527 224 D N 1.125 121.578 120.400 0.088 0.000 2.225 224 D HA 0.501 5.198 4.640 0.095 0.000 0.248 224 D C 1.167 177.478 176.300 0.018 0.000 1.096 224 D CA -0.459 53.592 54.000 0.086 0.000 0.863 224 D CB 0.993 41.843 40.800 0.084 0.000 1.156 224 D HN 0.127 nan 8.370 nan 0.000 0.450 225 I N 1.714 122.302 120.570 0.030 0.000 2.696 225 I HA 0.008 4.235 4.170 0.095 0.000 0.284 225 I C 1.467 177.542 176.117 -0.070 0.000 1.129 225 I CA 0.557 61.847 61.300 -0.017 0.000 1.410 225 I CB 0.994 38.996 38.000 0.003 0.000 1.399 225 I HN 0.596 nan 8.210 nan 0.000 0.579 226 E N 4.036 124.148 120.200 -0.146 0.000 2.756 226 E HA 0.235 4.643 4.350 0.095 0.000 0.192 226 E C -0.283 176.167 176.600 -0.250 0.000 1.022 226 E CA 0.097 56.286 56.400 -0.353 0.000 1.224 226 E CB 0.847 30.325 29.700 -0.370 0.000 1.252 226 E HN 0.389 nan 8.360 nan 0.000 0.494 227 I N 1.355 121.852 120.570 -0.122 0.000 2.646 227 I HA 0.373 4.600 4.170 0.095 0.000 0.299 227 I C -0.368 175.747 176.117 -0.003 0.000 1.036 227 I CA -0.669 60.613 61.300 -0.031 0.000 1.074 227 I CB 1.725 39.711 38.000 -0.024 0.000 1.258 227 I HN -0.004 nan 8.210 nan 0.000 0.430 228 S N 3.086 118.806 115.700 0.032 0.000 2.549 228 S HA 0.924 5.451 4.470 0.095 0.000 0.297 228 S C -0.191 174.353 174.600 -0.094 0.000 1.115 228 S CA -0.510 57.661 58.200 -0.047 0.000 1.059 228 S CB 2.228 65.382 63.200 -0.077 0.000 1.046 228 S HN 0.845 nan 8.310 nan 0.000 0.506 229 A N 2.518 125.198 122.820 -0.232 0.000 2.610 229 A HA 0.793 5.170 4.320 0.095 0.000 0.291 229 A C -3.279 174.002 177.584 -0.505 0.000 1.086 229 A CA -1.788 50.028 52.037 -0.368 0.000 0.677 229 A CB 0.619 19.556 19.000 -0.105 0.000 1.278 229 A HN 0.494 nan 8.150 nan 0.000 0.414 230 P HA 0.233 nan 4.420 nan 0.000 0.263 230 P C 0.696 177.747 177.300 -0.415 0.000 1.195 230 P CA 1.164 63.795 63.100 -0.782 0.000 0.762 230 P CB 0.816 31.596 31.700 -1.533 0.000 0.799 231 G N 1.534 110.321 108.800 -0.022 0.000 2.663 231 G HA2 0.036 4.054 3.960 0.095 0.000 0.200 231 G HA3 0.036 4.054 3.960 0.095 0.000 0.200 231 G C 0.023 175.113 174.900 0.317 0.000 1.114 231 G CA 0.119 45.316 45.100 0.162 0.000 0.861 231 G HN 0.447 nan 8.290 nan 0.000 0.702 232 S N 0.788 116.744 115.700 0.426 0.000 2.499 232 S HA 0.490 5.018 4.470 0.095 0.000 0.279 232 S C 0.653 175.546 174.600 0.489 0.000 1.219 232 S CA 0.169 58.626 58.200 0.429 0.000 1.062 232 S CB 1.399 64.815 63.200 0.359 0.000 0.978 232 S HN 0.633 nan 8.310 nan 0.000 0.489 233 S N 1.748 117.657 115.700 0.348 0.000 3.697 233 S HA -0.127 4.401 4.470 0.095 0.000 0.388 233 S C -0.367 174.518 174.600 0.475 0.000 0.941 233 S CA -0.065 58.340 58.200 0.341 0.000 1.247 233 S CB -1.102 62.253 63.200 0.259 0.000 0.904 233 S HN 0.574 nan 8.310 nan 0.000 0.518 234 V N 4.682 124.823 119.914 0.378 0.000 2.347 234 V HA 0.410 4.587 4.120 0.095 0.000 0.280 234 V C 0.045 176.392 176.094 0.422 0.000 1.021 234 V CA -0.680 61.828 62.300 0.347 0.000 0.847 234 V CB 1.200 33.212 31.823 0.315 0.000 0.990 234 V HN 0.577 nan 8.190 nan 0.000 0.444 235 Y N 4.446 124.853 120.300 0.178 0.000 2.316 235 Y HA 0.598 5.205 4.550 0.095 0.000 0.331 235 Y C 0.459 176.339 175.900 -0.033 0.000 1.083 235 Y CA 0.666 58.844 58.100 0.129 0.000 1.206 235 Y CB 1.292 39.794 38.460 0.071 0.000 1.195 235 Y HN 0.705 nan 8.280 nan 0.000 0.497 236 S N 2.291 117.720 115.700 -0.451 0.000 2.727 236 S HA 0.457 4.984 4.470 0.095 0.000 0.278 236 S C -1.060 173.359 174.600 -0.301 0.000 1.186 236 S CA -0.412 57.441 58.200 -0.579 0.000 0.836 236 S CB 0.451 63.005 63.200 -1.076 0.000 1.186 236 S HN 0.820 nan 8.310 nan 0.000 0.499 237 T N 0.500 114.919 114.554 -0.226 0.000 2.903 237 T HA 0.343 4.750 4.350 0.095 0.000 0.314 237 T C -0.342 174.421 174.700 0.104 0.000 1.078 237 T CA -0.225 61.717 62.100 -0.263 0.000 1.114 237 T CB 0.308 68.798 68.868 -0.631 0.000 0.987 237 T HN 0.542 nan 8.240 nan 0.000 0.548 238 W N 2.619 123.824 121.300 -0.159 0.000 2.975 238 W HA 0.323 5.039 4.660 0.094 0.000 0.342 238 W C 0.521 177.066 176.519 0.043 0.000 1.168 238 W CA -1.437 55.914 57.345 0.009 0.000 1.141 238 W CB 1.727 31.178 29.460 -0.015 0.000 1.445 238 W HN 0.883 nan 8.180 nan 0.000 0.560 239 Y N 0.747 120.790 120.300 -0.429 0.000 2.373 239 Y HA -0.089 4.518 4.550 0.096 0.000 0.293 239 Y C 1.451 177.277 175.900 -0.122 0.000 1.129 239 Y CA 1.903 59.819 58.100 -0.307 0.000 1.226 239 Y CB -0.357 37.827 38.460 -0.461 0.000 1.000 239 Y HN 0.244 nan 8.280 nan 0.000 0.549 240 N N 0.531 118.806 118.700 -0.708 0.000 2.275 240 N HA 0.383 5.180 4.740 0.095 0.000 0.236 240 N C 0.352 175.724 175.510 -0.231 0.000 1.154 240 N CA 0.462 53.227 53.050 -0.474 0.000 0.866 240 N CB 0.567 38.651 38.487 -0.671 0.000 1.093 240 N HN 0.628 nan 8.380 nan 0.000 0.515 241 G N -1.550 107.155 108.800 -0.159 0.000 2.555 241 G HA2 0.420 4.438 3.960 0.095 0.000 0.686 241 G HA3 0.420 4.438 3.960 0.095 0.000 0.686 241 G C 0.224 175.013 174.900 -0.184 0.000 1.275 241 G CA -0.182 44.778 45.100 -0.233 0.000 0.871 241 G HN 1.023 nan 8.290 nan 0.000 0.603 242 G N -0.562 108.019 108.800 -0.365 0.000 2.594 242 G HA2 0.181 4.198 3.960 0.095 0.000 0.297 242 G HA3 0.181 4.198 3.960 0.095 0.000 0.297 242 G C 0.068 174.513 174.900 -0.759 0.000 1.273 242 G CA 1.522 46.337 45.100 -0.476 0.000 0.974 242 G HN 2.068 nan 8.290 nan 0.000 0.552 243 Y N -0.629 119.708 120.300 0.061 0.000 2.655 243 Y HA 0.702 5.309 4.550 0.095 0.000 0.336 243 Y C 0.264 176.020 175.900 -0.239 0.000 1.154 243 Y CA -0.497 57.499 58.100 -0.172 0.000 1.055 243 Y CB 2.244 40.340 38.460 -0.606 0.000 1.295 243 Y HN 0.932 nan 8.280 nan 0.000 0.465 244 N N -1.203 117.390 118.700 -0.178 0.000 2.823 244 N HA 0.498 5.295 4.740 0.095 0.000 0.251 244 N C -1.979 173.537 175.510 0.009 0.000 1.392 244 N CA -0.569 52.295 53.050 -0.311 0.000 0.864 244 N CB 2.314 40.050 38.487 -1.251 0.000 1.481 244 N HN 0.571 nan 8.380 nan 0.000 0.508 245 T N 1.660 116.224 114.554 0.016 0.000 2.786 245 T HA 0.707 5.115 4.350 0.095 0.000 0.283 245 T C -0.169 174.518 174.700 -0.022 0.000 0.992 245 T CA -0.437 61.763 62.100 0.166 0.000 0.954 245 T CB -0.113 68.882 68.868 0.213 0.000 0.934 245 T HN 0.452 nan 8.240 nan 0.000 0.440 246 I N -0.716 119.816 120.570 -0.063 0.000 3.174 246 I HA 0.898 5.125 4.170 0.095 0.000 0.313 246 I C -0.646 175.467 176.117 -0.007 0.000 1.155 246 I CA -1.030 60.195 61.300 -0.124 0.000 0.977 246 I CB 2.492 40.345 38.000 -0.244 0.000 1.248 246 I HN 0.353 nan 8.210 nan 0.000 0.453 247 S N 0.421 116.111 115.700 -0.016 0.000 2.568 247 S HA 0.999 5.527 4.470 0.095 0.000 0.293 247 S C -0.258 174.278 174.600 -0.106 0.000 1.089 247 S CA -0.267 57.944 58.200 0.017 0.000 0.945 247 S CB 1.830 65.040 63.200 0.018 0.000 1.077 247 S HN 1.354 nan 8.310 nan 0.000 0.485 248 G N 0.337 109.114 108.800 -0.039 0.000 2.352 248 G HA2 0.249 4.266 3.960 0.095 0.000 0.302 248 G HA3 0.249 4.266 3.960 0.095 0.000 0.302 248 G C 0.380 175.397 174.900 0.195 0.000 1.370 248 G CA 0.027 45.057 45.100 -0.117 0.000 0.918 248 G HN 0.788 nan 8.290 nan 0.000 0.610 249 T N -1.812 112.890 114.554 0.247 0.000 2.977 249 T HA -0.032 4.376 4.350 0.095 0.000 0.271 249 T C 2.307 177.086 174.700 0.132 0.000 1.105 249 T CA 2.383 64.599 62.100 0.193 0.000 1.116 249 T CB -0.195 68.774 68.868 0.169 0.000 0.878 249 T HN 0.566 nan 8.240 nan 0.000 0.509 250 S N 1.337 117.111 115.700 0.124 0.000 2.400 250 S HA -0.005 4.522 4.470 0.095 0.000 0.232 250 S C 1.779 176.414 174.600 0.059 0.000 1.025 250 S CA 1.414 59.676 58.200 0.104 0.000 0.993 250 S CB -0.385 62.912 63.200 0.161 0.000 0.808 250 S HN 0.388 nan 8.310 nan 0.000 0.478 251 M N 0.769 120.429 119.600 0.100 0.000 2.394 251 M HA 0.283 4.820 4.480 0.095 0.000 0.266 251 M C 2.165 178.603 176.300 0.229 0.000 1.098 251 M CA 0.658 56.053 55.300 0.158 0.000 1.149 251 M CB -0.775 31.947 32.600 0.204 0.000 1.369 251 M HN 0.280 nan 8.290 nan 0.000 0.450 252 A N -0.601 122.322 122.820 0.172 0.000 1.898 252 A HA -0.118 4.259 4.320 0.095 0.000 0.216 252 A C 2.261 179.933 177.584 0.146 0.000 1.181 252 A CA 2.101 54.218 52.037 0.133 0.000 0.620 252 A CB -1.212 17.815 19.000 0.045 0.000 0.819 252 A HN 0.431 nan 8.150 nan 0.000 0.442 253 T N 0.913 115.528 114.554 0.103 0.000 2.635 253 T HA -0.110 4.297 4.350 0.095 0.000 0.267 253 T C -0.280 174.455 174.700 0.059 0.000 1.040 253 T CA 1.908 64.049 62.100 0.069 0.000 1.156 253 T CB -1.130 67.773 68.868 0.059 0.000 0.863 253 T HN 0.506 nan 8.240 nan 0.000 0.430 254 P HA -0.041 nan 4.420 nan 0.000 0.223 254 P C 0.722 177.998 177.300 -0.040 0.000 1.151 254 P CA 1.224 64.311 63.100 -0.021 0.000 0.787 254 P CB -0.153 31.504 31.700 -0.071 0.000 0.788 255 H N -0.339 118.721 119.070 -0.016 0.000 2.353 255 H HA -0.082 4.530 4.556 0.093 0.000 0.300 255 H C 2.012 177.341 175.328 0.001 0.000 1.090 255 H CA 1.512 57.554 56.048 -0.011 0.000 1.327 255 H CB -0.898 28.848 29.762 -0.027 0.000 1.383 255 H HN -0.099 nan 8.280 nan 0.000 0.508 256 V N -0.376 119.613 119.914 0.124 0.000 2.379 256 V HA -0.206 3.972 4.120 0.095 0.000 0.245 256 V C 2.255 178.360 176.094 0.020 0.000 1.044 256 V CA 1.838 64.174 62.300 0.059 0.000 1.036 256 V CB -0.436 31.411 31.823 0.039 0.000 0.664 256 V HN 0.391 nan 8.190 nan 0.000 0.453 257 S N 0.893 116.601 115.700 0.013 0.000 2.370 257 S HA -0.149 4.378 4.470 0.095 0.000 0.226 257 S C 2.085 176.683 174.600 -0.003 0.000 1.033 257 S CA 1.488 59.686 58.200 -0.002 0.000 1.011 257 S CB -0.745 62.451 63.200 -0.007 0.000 0.852 257 S HN 0.690 nan 8.310 nan 0.000 0.457 258 G N 1.639 110.436 108.800 -0.004 0.000 2.418 258 G HA2 -0.153 3.865 3.960 0.095 0.000 0.217 258 G HA3 -0.153 3.865 3.960 0.095 0.000 0.217 258 G C 1.385 176.292 174.900 0.010 0.000 1.158 258 G CA 0.837 45.938 45.100 0.000 0.000 0.771 258 G HN 0.416 nan 8.290 nan 0.000 0.545 259 L N 1.474 122.701 121.223 0.006 0.000 2.046 259 L HA 0.111 4.508 4.340 0.095 0.000 0.208 259 L C 3.047 179.897 176.870 -0.032 0.000 1.077 259 L CA 2.187 57.010 54.840 -0.028 0.000 0.747 259 L CB -0.752 41.285 42.059 -0.036 0.000 0.896 259 L HN 0.234 nan 8.230 nan 0.000 0.432 260 A N -0.520 122.283 122.820 -0.030 0.000 1.908 260 A HA -0.131 4.246 4.320 0.095 0.000 0.218 260 A C 2.449 180.048 177.584 0.026 0.000 1.181 260 A CA 1.903 53.909 52.037 -0.051 0.000 0.627 260 A CB -1.165 17.789 19.000 -0.077 0.000 0.818 260 A HN 0.592 nan 8.150 nan 0.000 0.445 261 A N -0.304 122.552 122.820 0.060 0.000 1.930 261 A HA -0.143 4.234 4.320 0.095 0.000 0.217 261 A C 2.124 179.765 177.584 0.096 0.000 1.175 261 A CA 1.940 54.044 52.037 0.111 0.000 0.627 261 A CB -0.433 18.595 19.000 0.048 0.000 0.815 261 A HN 0.572 nan 8.150 nan 0.000 0.443 262 K N -0.186 120.242 120.400 0.047 0.000 2.026 262 K HA -0.100 4.277 4.320 0.095 0.000 0.208 262 K C 1.796 178.417 176.600 0.035 0.000 1.048 262 K CA 1.691 57.998 56.287 0.032 0.000 0.929 262 K CB -0.319 32.178 32.500 -0.004 0.000 0.713 262 K HN 0.496 nan 8.250 nan 0.000 0.439 263 I N -0.355 120.225 120.570 0.017 0.000 2.252 263 I HA -0.260 3.967 4.170 0.095 0.000 0.245 263 I C 2.225 178.401 176.117 0.099 0.000 1.102 263 I CA 0.814 62.121 61.300 0.011 0.000 1.385 263 I CB -0.340 37.630 38.000 -0.050 0.000 1.064 263 I HN 0.401 nan 8.210 nan 0.000 0.414 264 W N 1.741 123.012 121.300 -0.050 0.000 2.381 264 W HA -0.125 4.594 4.660 0.098 0.000 0.301 264 W C 2.660 179.152 176.519 -0.045 0.000 1.205 264 W CA 1.444 58.759 57.345 -0.050 0.000 1.285 264 W CB -0.585 28.838 29.460 -0.062 0.000 1.133 264 W HN 0.116 nan 8.180 nan 0.000 0.521 265 A N 0.058 122.989 122.820 0.184 0.000 1.972 265 A HA -0.218 4.159 4.320 0.095 0.000 0.219 265 A C 1.777 179.394 177.584 0.054 0.000 1.169 265 A CA 1.765 53.837 52.037 0.059 0.000 0.635 265 A CB -0.751 18.268 19.000 0.031 0.000 0.810 265 A HN 0.426 nan 8.150 nan 0.000 0.446 266 E N -1.028 119.213 120.200 0.070 0.000 2.478 266 E HA -0.073 4.335 4.350 0.095 0.000 0.198 266 E C -0.226 176.407 176.600 0.056 0.000 1.046 266 E CA 0.388 56.816 56.400 0.046 0.000 0.870 266 E CB 0.013 29.730 29.700 0.028 0.000 0.818 266 E HN 0.504 nan 8.360 nan 0.000 0.527 267 N N -0.565 118.196 118.700 0.101 0.000 3.151 267 N HA 0.063 4.861 4.740 0.095 0.000 0.219 267 N C -2.682 172.941 175.510 0.189 0.000 1.434 267 N CA -1.210 51.903 53.050 0.105 0.000 0.767 267 N CB 0.945 39.482 38.487 0.084 0.000 1.564 267 N HN -0.249 nan 8.380 nan 0.000 0.612 268 P HA 0.149 nan 4.420 nan 0.000 0.245 268 P C 0.620 177.931 177.300 0.018 0.000 1.212 268 P CA 0.423 63.497 63.100 -0.043 0.000 0.774 268 P CB 0.431 32.038 31.700 -0.154 0.000 0.999 269 S N -0.472 115.277 115.700 0.081 0.000 2.461 269 S HA 0.045 4.572 4.470 0.095 0.000 0.228 269 S C 0.923 175.614 174.600 0.152 0.000 1.005 269 S CA 0.210 58.457 58.200 0.079 0.000 0.942 269 S CB -0.681 62.548 63.200 0.049 0.000 0.776 269 S HN 0.167 nan 8.310 nan 0.000 0.514 270 L N 2.929 124.301 121.223 0.248 0.000 2.514 270 L HA 0.073 4.470 4.340 0.095 0.000 0.280 270 L C 1.015 178.068 176.870 0.305 0.000 1.223 270 L CA -0.544 54.421 54.840 0.207 0.000 0.864 270 L CB 0.134 42.249 42.059 0.093 0.000 1.118 270 L HN 0.246 nan 8.230 nan 0.000 0.494 271 S N 1.410 117.185 115.700 0.125 0.000 2.608 271 S HA 0.030 4.557 4.470 0.095 0.000 0.261 271 S C 1.130 175.719 174.600 -0.018 0.000 1.314 271 S CA -0.278 57.982 58.200 0.100 0.000 0.992 271 S CB 0.749 63.950 63.200 0.003 0.000 0.935 271 S HN 0.755 nan 8.310 nan 0.000 0.564 272 N N 1.314 119.984 118.700 -0.050 0.000 2.149 272 N HA -0.194 4.603 4.740 0.095 0.000 0.188 272 N C 1.581 176.908 175.510 -0.304 0.000 1.019 272 N CA 2.252 55.119 53.050 -0.304 0.000 0.857 272 N CB -2.027 36.293 38.487 -0.278 0.000 0.997 272 N HN 0.847 nan 8.380 nan 0.000 0.426 273 T N -1.900 112.517 114.554 -0.228 0.000 2.777 273 T HA -0.115 4.293 4.350 0.095 0.000 0.266 273 T C 1.920 176.562 174.700 -0.096 0.000 1.040 273 T CA 1.168 63.199 62.100 -0.116 0.000 1.141 273 T CB -0.511 68.319 68.868 -0.062 0.000 0.868 273 T HN 0.256 nan 8.240 nan 0.000 0.444 274 Q N 0.390 120.125 119.800 -0.107 0.000 2.079 274 Q HA 0.060 4.457 4.340 0.095 0.000 0.200 274 Q C 2.330 178.235 176.000 -0.158 0.000 0.974 274 Q CA 1.170 56.917 55.803 -0.094 0.000 0.840 274 Q CB -0.378 28.325 28.738 -0.058 0.000 0.898 274 Q HN 0.398 nan 8.270 nan 0.000 0.430 275 L N 1.063 122.108 121.223 -0.297 0.000 2.042 275 L HA -0.200 4.197 4.340 0.095 0.000 0.210 275 L C 2.313 179.013 176.870 -0.284 0.000 1.076 275 L CA 1.840 56.424 54.840 -0.426 0.000 0.749 275 L CB -0.415 41.089 42.059 -0.925 0.000 0.893 275 L HN 0.045 nan 8.230 nan 0.000 0.432 276 R N -1.201 119.162 120.500 -0.228 0.000 2.096 276 R HA -0.164 4.233 4.340 0.095 0.000 0.235 276 R C 2.499 178.762 176.300 -0.061 0.000 1.127 276 R CA 1.459 57.485 56.100 -0.123 0.000 0.968 276 R CB -0.362 29.911 30.300 -0.046 0.000 0.861 276 R HN 0.541 nan 8.270 nan 0.000 0.440 277 S N 0.566 116.240 115.700 -0.043 0.000 2.368 277 S HA -0.156 4.371 4.470 0.095 0.000 0.224 277 S C 1.852 176.445 174.600 -0.011 0.000 1.029 277 S CA 1.383 59.585 58.200 0.003 0.000 0.988 277 S CB -0.416 62.785 63.200 0.003 0.000 0.838 277 S HN 0.479 nan 8.310 nan 0.000 0.462 278 N N 1.227 119.893 118.700 -0.056 0.000 2.043 278 N HA -0.142 4.655 4.740 0.095 0.000 0.193 278 N C 1.886 177.368 175.510 -0.047 0.000 1.037 278 N CA 1.785 54.800 53.050 -0.058 0.000 0.851 278 N CB -0.735 37.698 38.487 -0.089 0.000 1.027 278 N HN 0.447 nan 8.380 nan 0.000 0.422 279 L N 1.684 122.867 121.223 -0.067 0.000 2.046 279 L HA -0.111 4.287 4.340 0.095 0.000 0.208 279 L C 2.476 179.348 176.870 0.004 0.000 1.077 279 L CA 1.590 56.398 54.840 -0.054 0.000 0.747 279 L CB -0.697 41.309 42.059 -0.088 0.000 0.896 279 L HN 0.248 nan 8.230 nan 0.000 0.432 280 Q N -0.877 118.946 119.800 0.039 0.000 2.084 280 Q HA -0.201 4.197 4.340 0.095 0.000 0.202 280 Q C 2.043 178.187 176.000 0.240 0.000 0.978 280 Q CA 1.616 57.537 55.803 0.196 0.000 0.844 280 Q CB -0.116 28.797 28.738 0.292 0.000 0.898 280 Q HN 0.524 nan 8.270 nan 0.000 0.426 281 E N 0.282 120.544 120.200 0.103 0.000 2.106 281 E HA -0.117 4.290 4.350 0.095 0.000 0.192 281 E C 2.004 178.615 176.600 0.020 0.000 0.984 281 E CA 0.596 57.018 56.400 0.036 0.000 0.806 281 E CB -0.020 29.676 29.700 -0.007 0.000 0.750 281 E HN 0.233 nan 8.360 nan 0.000 0.458 282 R N 0.653 121.159 120.500 0.009 0.000 2.083 282 R HA -0.084 4.313 4.340 0.095 0.000 0.237 282 R C 2.249 178.560 176.300 0.018 0.000 1.137 282 R CA 1.339 57.428 56.100 -0.018 0.000 0.951 282 R CB -0.871 29.398 30.300 -0.052 0.000 0.851 282 R HN 0.162 nan 8.270 nan 0.000 0.434 283 A N 1.398 124.268 122.820 0.082 0.000 1.902 283 A HA -0.201 4.176 4.320 0.095 0.000 0.217 283 A C 2.211 179.915 177.584 0.200 0.000 1.181 283 A CA 1.763 53.894 52.037 0.157 0.000 0.623 283 A CB -0.441 18.685 19.000 0.211 0.000 0.818 283 A HN 0.321 nan 8.150 nan 0.000 0.443 284 K N 0.525 121.050 120.400 0.208 0.000 2.103 284 K HA -0.175 4.202 4.320 0.095 0.000 0.207 284 K C 2.043 178.674 176.600 0.051 0.000 1.048 284 K CA 1.887 58.253 56.287 0.132 0.000 0.930 284 K CB -0.226 32.195 32.500 -0.132 0.000 0.716 284 K HN 0.593 nan 8.250 nan 0.000 0.444 285 S N -0.516 115.196 115.700 0.019 0.000 2.555 285 S HA -0.004 4.523 4.470 0.095 0.000 0.230 285 S C 0.515 175.130 174.600 0.025 0.000 0.978 285 S CA 0.239 58.438 58.200 -0.002 0.000 0.934 285 S CB 0.299 63.483 63.200 -0.026 0.000 0.766 285 S HN 0.033 nan 8.310 nan 0.000 0.533 286 V N 2.659 122.612 119.914 0.065 0.000 2.315 286 V HA 0.322 4.500 4.120 0.095 0.000 0.265 286 V C -0.633 175.556 176.094 0.158 0.000 1.019 286 V CA -0.958 61.400 62.300 0.096 0.000 0.824 286 V CB 0.679 32.542 31.823 0.067 0.000 1.072 286 V HN 0.257 nan 8.190 nan 0.000 0.448 287 D N 3.633 124.112 120.400 0.131 0.000 2.417 287 D HA 0.144 4.842 4.640 0.095 0.000 0.250 287 D C -0.093 176.283 176.300 0.126 0.000 1.166 287 D CA -0.021 54.061 54.000 0.136 0.000 0.881 287 D CB 0.834 41.698 40.800 0.107 0.000 1.164 287 D HN 0.185 nan 8.370 nan 0.000 0.467 288 I N 4.291 124.933 120.570 0.120 0.000 2.365 288 I HA 0.134 4.361 4.170 0.095 0.000 0.291 288 I C 1.217 177.349 176.117 0.025 0.000 1.004 288 I CA -0.094 61.256 61.300 0.084 0.000 1.311 288 I CB 1.343 39.386 38.000 0.072 0.000 1.401 288 I HN 0.474 nan 8.210 nan 0.000 0.491 289 K N 3.416 123.816 120.400 -0.001 0.000 2.477 289 K HA 0.240 4.618 4.320 0.095 0.000 0.208 289 K C 0.636 177.191 176.600 -0.075 0.000 1.117 289 K CA -0.115 56.152 56.287 -0.033 0.000 1.039 289 K CB 1.499 33.987 32.500 -0.020 0.000 0.937 289 K HN 0.740 nan 8.250 nan 0.000 0.570 290 G N 0.489 109.236 108.800 -0.088 0.000 2.388 290 G HA2 0.612 4.629 3.960 0.095 0.000 0.330 290 G HA3 0.612 4.629 3.960 0.095 0.000 0.330 290 G C -0.126 174.659 174.900 -0.193 0.000 1.142 290 G CA -0.109 44.907 45.100 -0.140 0.000 0.908 290 G HN 0.197 nan 8.290 nan 0.000 0.473 291 G N -0.207 108.417 108.800 -0.294 0.000 2.570 291 G HA2 0.002 4.019 3.960 0.095 0.000 0.686 291 G HA3 0.002 4.019 3.960 0.095 0.000 0.686 291 G C -0.614 174.041 174.900 -0.408 0.000 1.257 291 G CA -1.062 43.801 45.100 -0.396 0.000 0.846 291 G HN 0.758 nan 8.290 nan 0.000 0.627 292 Y N 0.807 120.920 120.300 -0.312 0.000 2.632 292 Y HA 0.297 4.903 4.550 0.093 0.000 0.329 292 Y C 1.900 177.637 175.900 -0.273 0.000 1.174 292 Y CA 1.833 59.758 58.100 -0.292 0.000 1.469 292 Y CB 1.108 39.283 38.460 -0.474 0.000 1.242 292 Y HN 2.079 nan 8.280 nan 0.000 0.540 293 G N 1.391 110.140 108.800 -0.085 0.000 2.225 293 G HA2 -0.286 3.731 3.960 0.095 0.000 0.254 293 G HA3 -0.286 3.731 3.960 0.095 0.000 0.254 293 G C 0.352 175.028 174.900 -0.373 0.000 0.988 293 G CA -0.182 44.694 45.100 -0.373 0.000 0.625 293 G HN 1.037 nan 8.290 nan 0.000 0.527 294 A N 0.053 122.722 122.820 -0.252 0.000 2.407 294 A HA 0.916 5.294 4.320 0.095 0.000 0.248 294 A C 0.643 178.169 177.584 -0.096 0.000 1.082 294 A CA 1.327 53.259 52.037 -0.176 0.000 0.785 294 A CB 0.748 19.656 19.000 -0.153 0.000 1.020 294 A HN 2.260 nan 8.150 nan 0.000 0.489 295 A N 1.446 124.232 122.820 -0.058 0.000 2.602 295 A HA 0.647 5.024 4.320 0.095 0.000 0.290 295 A C -0.420 177.160 177.584 -0.006 0.000 1.114 295 A CA -0.749 51.276 52.037 -0.020 0.000 0.683 295 A CB 0.357 19.361 19.000 0.006 0.000 1.281 295 A HN 0.803 nan 8.150 nan 0.000 0.416 296 I N 1.821 122.394 120.570 0.006 0.000 2.752 296 I HA 0.344 4.571 4.170 0.095 0.000 0.289 296 I C 1.304 177.436 176.117 0.026 0.000 1.197 296 I CA 2.016 63.328 61.300 0.022 0.000 1.432 296 I CB -0.332 37.681 38.000 0.022 0.000 1.359 296 I HN 1.385 nan 8.210 nan 0.000 0.571 297 G N 5.320 114.154 108.800 0.057 0.000 2.632 297 G HA2 -0.247 3.770 3.960 0.095 0.000 0.224 297 G HA3 -0.247 3.770 3.960 0.095 0.000 0.224 297 G C -0.528 174.314 174.900 -0.097 0.000 1.341 297 G CA -0.276 44.863 45.100 0.065 0.000 0.880 297 G HN 0.826 nan 8.290 nan 0.000 0.566 298 D N 1.139 121.236 120.400 -0.506 0.000 2.383 298 D HA 0.483 5.180 4.640 0.095 0.000 0.252 298 D C 0.330 176.511 176.300 -0.197 0.000 1.166 298 D CA 0.723 54.385 54.000 -0.565 0.000 0.879 298 D CB 0.439 40.475 40.800 -1.272 0.000 1.164 298 D HN 0.789 nan 8.370 nan 0.000 0.462 299 D N 0.301 120.669 120.400 -0.054 0.000 2.579 299 D HA 0.163 4.860 4.640 0.095 0.000 0.257 299 D C 0.075 176.408 176.300 0.055 0.000 1.176 299 D CA -0.856 53.153 54.000 0.015 0.000 0.914 299 D CB 0.040 40.821 40.800 -0.031 0.000 1.431 299 D HN 0.418 nan 8.370 nan 0.000 0.454 300 Y N -1.694 118.607 120.300 0.002 0.000 2.529 300 Y HA 0.508 5.111 4.550 0.089 0.000 0.290 300 Y C 1.495 177.390 175.900 -0.008 0.000 1.177 300 Y CA 0.292 58.393 58.100 0.001 0.000 1.305 300 Y CB -0.134 38.325 38.460 -0.002 0.000 1.047 300 Y HN 0.415 nan 8.280 nan 0.000 0.522 301 A N 0.664 123.239 122.820 -0.409 0.000 1.924 301 A HA 0.046 4.423 4.320 0.095 0.000 0.211 301 A C 2.070 179.569 177.584 -0.142 0.000 1.198 301 A CA 1.040 52.890 52.037 -0.312 0.000 0.657 301 A CB -0.623 18.156 19.000 -0.369 0.000 0.852 301 A HN 0.474 nan 8.150 nan 0.000 0.454 302 S N -2.511 113.131 115.700 -0.097 0.000 2.666 302 S HA 0.469 4.996 4.470 0.095 0.000 0.239 302 S C 1.239 175.853 174.600 0.023 0.000 1.031 302 S CA 1.107 59.283 58.200 -0.040 0.000 1.015 302 S CB -0.275 62.906 63.200 -0.032 0.000 0.981 302 S HN 1.922 nan 8.310 nan 0.000 0.547 303 G N 2.284 111.110 108.800 0.043 0.000 2.574 303 G HA2 -0.318 3.699 3.960 0.095 0.000 0.286 303 G HA3 -0.318 3.699 3.960 0.095 0.000 0.286 303 G C 0.280 175.345 174.900 0.275 0.000 1.212 303 G CA 0.376 45.554 45.100 0.130 0.000 0.979 303 G HN 0.319 nan 8.290 nan 0.000 0.557 304 F N 2.475 122.447 119.950 0.037 0.000 2.325 304 F HA 0.388 4.977 4.527 0.103 0.000 0.299 304 F C 2.100 178.007 175.800 0.179 0.000 1.090 304 F CA 2.013 60.100 58.000 0.145 0.000 1.392 304 F CB -0.738 38.406 39.000 0.239 0.000 1.053 304 F HN 1.568 nan 8.300 nan 0.000 0.521 305 G N -1.117 107.869 108.800 0.311 0.000 2.302 305 G HA2 0.040 4.057 3.960 0.095 0.000 0.264 305 G HA3 0.040 4.057 3.960 0.095 0.000 0.264 305 G C -1.566 173.493 174.900 0.265 0.000 1.335 305 G CA -0.895 44.355 45.100 0.250 0.000 0.982 305 G HN 0.059 nan 8.290 nan 0.000 0.473 306 F N 2.127 122.119 119.950 0.070 0.000 2.308 306 F HA 0.644 5.227 4.527 0.093 0.000 0.370 306 F C 0.657 176.466 175.800 0.016 0.000 1.100 306 F CA -0.499 57.516 58.000 0.025 0.000 1.108 306 F CB 0.574 39.593 39.000 0.031 0.000 1.293 306 F HN 0.846 nan 8.300 nan 0.000 0.478 307 A N 7.343 130.249 122.820 0.143 0.000 2.440 307 A HA 0.559 4.936 4.320 0.095 0.000 0.251 307 A C -0.330 177.078 177.584 -0.293 0.000 1.089 307 A CA -0.194 51.805 52.037 -0.063 0.000 0.779 307 A CB 0.545 19.542 19.000 -0.005 0.000 1.022 307 A HN 0.970 nan 8.150 nan 0.000 0.492 308 R N 0.375 120.676 120.500 -0.332 0.000 2.922 308 R HA 0.591 4.988 4.340 0.095 0.000 0.256 308 R C -0.027 176.105 176.300 -0.281 0.000 1.138 308 R CA -0.642 55.219 56.100 -0.399 0.000 0.995 308 R CB 1.144 31.152 30.300 -0.486 0.000 1.226 308 R HN 0.726 nan 8.270 nan 0.000 0.481 309 V N 0.000 119.718 119.914 -0.327 0.000 2.409 309 V HA 0.000 4.177 4.120 0.095 0.000 0.244 309 V CA 0.000 62.100 62.300 -0.333 0.000 1.235 309 V CB 0.000 31.478 31.823 -0.576 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556