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 3d43_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 56.213 56.100 0.189 0.000 0.921 1 R CB 0.000 30.445 30.300 0.241 0.000 0.687 2 A N 1.588 124.452 122.820 0.074 0.000 2.354 2 A HA 0.512 4.906 4.320 0.123 0.000 0.281 2 A C 0.726 178.272 177.584 -0.064 0.000 1.174 2 A CA -0.119 51.735 52.037 -0.305 0.000 0.828 2 A CB 1.152 19.829 19.000 -0.539 0.000 1.099 2 A HN 0.381 nan 8.150 nan 0.000 0.516 3 S N 0.743 116.457 115.700 0.023 0.000 2.419 3 S HA -0.097 4.446 4.470 0.123 0.000 0.235 3 S C 0.895 175.391 174.600 -0.173 0.000 1.019 3 S CA 1.594 59.746 58.200 -0.080 0.000 0.982 3 S CB -0.083 63.022 63.200 -0.159 0.000 0.789 3 S HN 0.822 nan 8.310 nan 0.000 0.490 4 Q N -0.425 119.241 119.800 -0.223 0.000 2.289 4 Q HA 0.288 4.702 4.340 0.123 0.000 0.270 4 Q C -0.349 175.633 176.000 -0.029 0.000 1.038 4 Q CA -0.434 55.268 55.803 -0.168 0.000 0.812 4 Q CB 1.130 29.672 28.738 -0.328 0.000 1.300 4 Q HN 0.121 nan 8.270 nan 0.000 0.427 5 Q N 2.634 122.444 119.800 0.017 0.000 2.339 5 Q HA 0.217 4.631 4.340 0.123 0.000 0.205 5 Q C 0.101 176.185 176.000 0.140 0.000 0.925 5 Q CA 0.483 56.338 55.803 0.087 0.000 0.898 5 Q CB 1.003 29.832 28.738 0.152 0.000 1.013 5 Q HN 0.523 nan 8.270 nan 0.000 0.504 6 I N 2.264 122.881 120.570 0.078 0.000 2.502 6 I HA 0.348 4.592 4.170 0.123 0.000 0.276 6 I C -2.516 173.639 176.117 0.063 0.000 1.057 6 I CA -2.537 58.792 61.300 0.049 0.000 1.163 6 I CB 0.634 38.621 38.000 -0.022 0.000 1.288 6 I HN -0.200 nan 8.210 nan 0.000 0.479 7 P HA -0.004 nan 4.420 nan 0.000 0.271 7 P C 1.315 178.682 177.300 0.112 0.000 1.233 7 P CA -0.118 63.050 63.100 0.113 0.000 0.789 7 P CB 0.509 32.275 31.700 0.111 0.000 0.951 8 W N 0.891 122.247 121.300 0.094 0.000 2.342 8 W HA -0.123 4.610 4.660 0.122 0.000 0.297 8 W C 1.278 177.860 176.519 0.105 0.000 1.213 8 W CA 1.662 59.061 57.345 0.089 0.000 1.251 8 W CB -2.108 27.399 29.460 0.077 0.000 1.136 8 W HN 0.377 nan 8.180 nan 0.000 0.526 9 G N 1.797 110.089 108.800 -0.847 0.000 2.421 9 G HA2 -0.156 3.878 3.960 0.123 0.000 0.217 9 G HA3 -0.156 3.878 3.960 0.123 0.000 0.217 9 G C 1.495 176.291 174.900 -0.174 0.000 1.143 9 G CA 1.150 45.667 45.100 -0.971 0.000 0.784 9 G HN 0.132 nan 8.290 nan 0.000 0.541 10 I N 0.986 121.571 120.570 0.024 0.000 2.202 10 I HA -0.064 4.180 4.170 0.123 0.000 0.242 10 I C 2.539 178.749 176.117 0.155 0.000 1.091 10 I CA 1.107 62.486 61.300 0.132 0.000 1.368 10 I CB -0.979 37.047 38.000 0.043 0.000 1.058 10 I HN 0.186 nan 8.210 nan 0.000 0.410 11 K N 0.968 121.435 120.400 0.113 0.000 2.063 11 K HA -0.129 4.265 4.320 0.123 0.000 0.208 11 K C 2.229 178.959 176.600 0.217 0.000 1.048 11 K CA 1.601 57.980 56.287 0.152 0.000 0.928 11 K CB -0.198 32.399 32.500 0.161 0.000 0.713 11 K HN 0.300 nan 8.250 nan 0.000 0.442 12 A N 1.374 124.332 122.820 0.230 0.000 1.898 12 A HA -0.143 4.251 4.320 0.123 0.000 0.216 12 A C 2.113 179.840 177.584 0.238 0.000 1.181 12 A CA 1.175 53.387 52.037 0.291 0.000 0.620 12 A CB -0.464 18.659 19.000 0.205 0.000 0.819 12 A HN 0.302 nan 8.150 nan 0.000 0.442 13 I N -2.231 118.467 120.570 0.214 0.000 2.546 13 I HA -0.168 4.076 4.170 0.123 0.000 0.255 13 I C 1.756 177.844 176.117 -0.049 0.000 1.163 13 I CA 1.058 62.393 61.300 0.058 0.000 1.457 13 I CB 0.042 38.145 38.000 0.171 0.000 1.092 13 I HN 0.422 nan 8.210 nan 0.000 0.434 14 Y N 0.642 120.933 120.300 -0.015 0.000 2.546 14 Y HA 0.033 4.657 4.550 0.123 0.000 0.287 14 Y C 1.115 176.999 175.900 -0.026 0.000 1.158 14 Y CA 0.222 58.307 58.100 -0.026 0.000 1.307 14 Y CB -0.422 38.032 38.460 -0.010 0.000 1.036 14 Y HN 0.249 nan 8.280 nan 0.000 0.532 15 N N 1.830 120.593 118.700 0.105 0.000 2.705 15 N HA -0.253 4.561 4.740 0.123 0.000 0.255 15 N C -1.362 174.211 175.510 0.105 0.000 1.008 15 N CA 0.743 53.845 53.050 0.087 0.000 0.742 15 N CB -1.372 37.119 38.487 0.006 0.000 0.906 15 N HN 0.385 nan 8.380 nan 0.000 0.541 16 N N 0.173 118.954 118.700 0.135 0.000 2.571 16 N HA 0.197 5.011 4.740 0.123 0.000 0.286 16 N C -0.052 175.511 175.510 0.088 0.000 1.138 16 N CA -0.500 52.609 53.050 0.098 0.000 0.859 16 N CB 1.108 39.650 38.487 0.091 0.000 1.414 16 N HN 0.122 nan 8.380 nan 0.000 0.529 17 D N 1.354 121.803 120.400 0.083 0.000 2.310 17 D HA -0.067 4.647 4.640 0.123 0.000 0.212 17 D C 0.937 177.266 176.300 0.047 0.000 0.965 17 D CA 1.576 55.624 54.000 0.080 0.000 0.879 17 D CB 0.506 41.351 40.800 0.075 0.000 0.921 17 D HN 0.618 nan 8.370 nan 0.000 0.510 18 T N -2.076 112.495 114.554 0.027 0.000 3.228 18 T HA 0.213 4.636 4.350 0.123 0.000 0.278 18 T C 0.441 175.126 174.700 -0.025 0.000 1.014 18 T CA -0.680 61.422 62.100 0.003 0.000 0.904 18 T CB -0.310 68.559 68.868 0.002 0.000 1.110 18 T HN -0.032 nan 8.240 nan 0.000 0.541 19 L N 3.790 124.990 121.223 -0.037 0.000 2.578 19 L HA 0.232 4.646 4.340 0.123 0.000 0.279 19 L C 1.434 178.217 176.870 -0.146 0.000 1.227 19 L CA 1.187 55.964 54.840 -0.105 0.000 0.900 19 L CB 0.672 42.638 42.059 -0.155 0.000 1.144 19 L HN 0.495 nan 8.230 nan 0.000 0.496 20 T N -0.986 113.456 114.554 -0.187 0.000 2.990 20 T HA 0.312 4.735 4.350 0.123 0.000 0.250 20 T C 0.427 174.883 174.700 -0.406 0.000 1.041 20 T CA 0.346 62.323 62.100 -0.205 0.000 1.010 20 T CB -0.123 68.665 68.868 -0.134 0.000 1.003 20 T HN 0.733 nan 8.240 nan 0.000 0.499 21 S N 0.797 116.176 115.700 -0.534 0.000 2.587 21 S HA 0.615 5.159 4.470 0.123 0.000 0.269 21 S C -0.565 173.623 174.600 -0.688 0.000 1.154 21 S CA -0.583 57.020 58.200 -0.995 0.000 0.824 21 S CB 1.494 64.184 63.200 -0.850 0.000 1.118 21 S HN 0.539 nan 8.310 nan 0.000 0.462 22 T N -1.206 112.969 114.554 -0.631 0.000 2.922 22 T HA 0.859 5.283 4.350 0.123 0.000 0.281 22 T C -0.086 174.576 174.700 -0.062 0.000 1.005 22 T CA -0.570 61.312 62.100 -0.364 0.000 0.982 22 T CB 1.590 70.318 68.868 -0.234 0.000 1.158 22 T HN 1.081 nan 8.240 nan 0.000 0.566 23 T N -1.489 113.126 114.554 0.103 0.000 2.840 23 T HA 0.648 5.072 4.350 0.123 0.000 0.317 23 T C -0.448 174.334 174.700 0.138 0.000 1.401 23 T CA 0.695 62.860 62.100 0.109 0.000 1.028 23 T CB 0.851 69.765 68.868 0.077 0.000 1.317 23 T HN 2.061 nan 8.240 nan 0.000 0.495 24 G N 0.201 109.054 108.800 0.089 0.000 2.555 24 G HA2 0.435 4.469 3.960 0.123 0.000 0.686 24 G HA3 0.435 4.469 3.960 0.123 0.000 0.686 24 G C 0.584 175.516 174.900 0.054 0.000 1.275 24 G CA 0.679 45.819 45.100 0.068 0.000 0.871 24 G HN 2.210 nan 8.290 nan 0.000 0.603 25 G N -1.563 107.259 108.800 0.036 0.000 2.179 25 G HA2 0.119 4.153 3.960 0.123 0.000 0.220 25 G HA3 0.119 4.153 3.960 0.123 0.000 0.220 25 G C 0.853 175.749 174.900 -0.007 0.000 0.990 25 G CA 1.319 46.431 45.100 0.020 0.000 0.646 25 G HN 2.258 nan 8.290 nan 0.000 0.517 26 S N 0.233 115.930 115.700 -0.004 0.000 2.546 26 S HA 0.440 4.984 4.470 0.123 0.000 0.290 26 S C 1.855 176.425 174.600 -0.049 0.000 1.290 26 S CA 2.037 60.227 58.200 -0.018 0.000 1.069 26 S CB 0.297 63.492 63.200 -0.008 0.000 0.846 26 S HN 2.212 nan 8.310 nan 0.000 0.495 27 G N 3.823 112.586 108.800 -0.062 0.000 2.205 27 G HA2 -0.203 3.831 3.960 0.123 0.000 0.261 27 G HA3 -0.203 3.831 3.960 0.123 0.000 0.261 27 G C 0.142 174.942 174.900 -0.167 0.000 0.980 27 G CA 0.232 45.274 45.100 -0.098 0.000 0.632 27 G HN 0.654 nan 8.290 nan 0.000 0.533 28 I N 1.700 122.170 120.570 -0.168 0.000 2.365 28 I HA 0.316 4.560 4.170 0.123 0.000 0.291 28 I C -0.217 175.736 176.117 -0.273 0.000 1.004 28 I CA -1.059 60.100 61.300 -0.235 0.000 1.311 28 I CB 0.988 38.913 38.000 -0.126 0.000 1.401 28 I HN 0.060 nan 8.210 nan 0.000 0.491 29 N N 7.248 125.677 118.700 -0.451 0.000 2.438 29 N HA 0.464 5.277 4.740 0.123 0.000 0.282 29 N C -0.475 174.685 175.510 -0.583 0.000 1.037 29 N CA -0.376 52.241 53.050 -0.722 0.000 0.942 29 N CB 2.426 39.978 38.487 -1.558 0.000 1.136 29 N HN 0.439 nan 8.380 nan 0.000 0.481 30 I N 1.254 121.561 120.570 -0.439 0.000 2.328 30 I HA 0.281 4.525 4.170 0.123 0.000 0.287 30 I C 0.188 176.143 176.117 -0.271 0.000 1.012 30 I CA -0.892 60.245 61.300 -0.272 0.000 1.195 30 I CB 1.257 39.174 38.000 -0.137 0.000 1.350 30 I HN 0.397 nan 8.210 nan 0.000 0.464 31 A N 7.100 129.760 122.820 -0.266 0.000 2.343 31 A HA 0.496 4.890 4.320 0.123 0.000 0.305 31 A C -0.137 177.383 177.584 -0.108 0.000 1.308 31 A CA -0.340 51.569 52.037 -0.214 0.000 0.949 31 A CB 0.191 19.046 19.000 -0.243 0.000 1.148 31 A HN 0.502 nan 8.150 nan 0.000 0.545 32 V N 4.869 124.754 119.914 -0.048 0.000 2.339 32 V HA 0.129 4.323 4.120 0.123 0.000 0.261 32 V C -0.376 175.763 176.094 0.075 0.000 1.058 32 V CA -0.151 62.159 62.300 0.017 0.000 0.897 32 V CB 0.471 32.310 31.823 0.027 0.000 1.052 32 V HN 0.677 nan 8.190 nan 0.000 0.480 33 L N 6.043 127.314 121.223 0.081 0.000 2.282 33 L HA 0.557 4.971 4.340 0.123 0.000 0.287 33 L C 0.233 177.174 176.870 0.118 0.000 1.075 33 L CA 0.887 55.800 54.840 0.122 0.000 0.839 33 L CB 0.184 42.296 42.059 0.088 0.000 1.219 33 L HN 0.685 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 0.122 4.836 4.640 0.123 0.000 0.341 34 D C 0.518 176.877 176.300 0.098 0.000 1.479 34 D CA 0.355 54.434 54.000 0.131 0.000 0.963 34 D CB 1.489 42.388 40.800 0.165 0.000 1.449 34 D HN 0.294 nan 8.370 nan 0.000 0.601 35 T N -0.845 113.757 114.554 0.081 0.000 3.194 35 T HA 0.492 4.916 4.350 0.123 0.000 0.251 35 T C 0.986 175.691 174.700 0.009 0.000 1.132 35 T CA 0.959 63.067 62.100 0.012 0.000 1.028 35 T CB -0.212 68.629 68.868 -0.046 0.000 0.976 35 T HN 0.832 nan 8.240 nan 0.000 0.535 36 G N 0.509 109.344 108.800 0.057 0.000 2.549 36 G HA2 0.189 4.223 3.960 0.123 0.000 0.404 36 G HA3 0.189 4.223 3.960 0.123 0.000 0.404 36 G C -0.692 174.235 174.900 0.046 0.000 1.292 36 G CA -0.328 44.807 45.100 0.059 0.000 0.935 36 G HN 1.477 nan 8.290 nan 0.000 0.512 37 V N -2.853 117.090 119.914 0.048 0.000 3.078 37 V HA 0.857 5.051 4.120 0.123 0.000 0.311 37 V C -0.574 175.545 176.094 0.042 0.000 1.138 37 V CA -1.225 61.099 62.300 0.040 0.000 1.007 37 V CB 2.214 34.069 31.823 0.053 0.000 1.045 37 V HN 0.992 nan 8.190 nan 0.000 0.432 38 N N 2.459 121.189 118.700 0.051 0.000 2.602 38 N HA 0.236 5.050 4.740 0.123 0.000 0.238 38 N C 1.322 176.877 175.510 0.075 0.000 1.084 38 N CA 0.336 53.426 53.050 0.067 0.000 0.952 38 N CB 0.982 39.518 38.487 0.082 0.000 1.244 38 N HN 0.979 nan 8.380 nan 0.000 0.512 39 T N -2.191 112.400 114.554 0.061 0.000 2.946 39 T HA -0.145 4.278 4.350 0.123 0.000 0.271 39 T C 1.186 175.921 174.700 0.058 0.000 1.104 39 T CA 1.021 63.157 62.100 0.060 0.000 1.114 39 T CB -0.107 68.793 68.868 0.054 0.000 0.867 39 T HN 0.288 nan 8.240 nan 0.000 0.513 40 S N -0.269 115.462 115.700 0.051 0.000 2.540 40 S HA 0.110 4.654 4.470 0.123 0.000 0.218 40 S C 0.591 175.207 174.600 0.027 0.000 0.977 40 S CA -0.637 57.581 58.200 0.030 0.000 0.918 40 S CB -0.399 62.804 63.200 0.003 0.000 0.806 40 S HN 0.650 nan 8.310 nan 0.000 0.496 41 H N 4.788 123.836 119.070 -0.036 0.000 3.173 41 H HA -0.007 4.624 4.556 0.124 0.000 0.311 41 H C -1.663 173.637 175.328 -0.047 0.000 0.972 41 H CA -0.621 55.390 56.048 -0.062 0.000 1.384 41 H CB 0.938 30.652 29.762 -0.079 0.000 1.349 41 H HN 0.060 nan 8.280 nan 0.000 0.582 42 P HA -0.121 nan 4.420 nan 0.000 0.222 42 P C 0.355 177.751 177.300 0.160 0.000 1.147 42 P CA 1.044 64.174 63.100 0.048 0.000 0.790 42 P CB 0.471 32.153 31.700 -0.029 0.000 0.780 43 D N -1.131 119.494 120.400 0.376 0.000 2.339 43 D HA 0.133 4.847 4.640 0.123 0.000 0.217 43 D C 1.689 177.998 176.300 0.015 0.000 1.050 43 D CA 0.366 54.439 54.000 0.122 0.000 0.856 43 D CB 0.118 40.969 40.800 0.084 0.000 0.922 43 D HN 0.278 nan 8.370 nan 0.000 0.518 44 L N -0.672 120.584 121.223 0.056 0.000 2.766 44 L HA 0.133 4.547 4.340 0.123 0.000 0.241 44 L C 2.068 178.962 176.870 0.040 0.000 1.080 44 L CA 0.072 54.921 54.840 0.015 0.000 0.909 44 L CB 0.341 42.398 42.059 -0.003 0.000 1.277 44 L HN -0.152 nan 8.230 nan 0.000 0.510 45 V N 1.280 121.228 119.914 0.056 0.000 2.453 45 V HA -0.265 3.929 4.120 0.123 0.000 0.252 45 V C 1.991 178.107 176.094 0.037 0.000 1.068 45 V CA 2.064 64.391 62.300 0.045 0.000 1.070 45 V CB -0.305 31.541 31.823 0.038 0.000 0.664 45 V HN 0.523 nan 8.190 nan 0.000 0.461 46 N N 0.836 119.554 118.700 0.030 0.000 2.512 46 N HA -0.035 4.778 4.740 0.123 0.000 0.183 46 N C 1.109 176.639 175.510 0.032 0.000 1.073 46 N CA 0.941 54.007 53.050 0.027 0.000 0.911 46 N CB -0.276 38.223 38.487 0.020 0.000 0.964 46 N HN 0.559 nan 8.380 nan 0.000 0.447 47 N N -0.353 118.367 118.700 0.034 0.000 2.184 47 N HA 0.071 4.885 4.740 0.123 0.000 0.206 47 N C -0.272 175.278 175.510 0.067 0.000 1.151 47 N CA -0.011 53.063 53.050 0.041 0.000 0.878 47 N CB 1.070 39.571 38.487 0.022 0.000 1.014 47 N HN -0.103 nan 8.380 nan 0.000 0.512 48 V N 1.591 121.547 119.914 0.071 0.000 2.529 48 V HA 0.016 4.210 4.120 0.123 0.000 0.292 48 V C 1.373 177.536 176.094 0.117 0.000 1.028 48 V CA 0.639 62.998 62.300 0.098 0.000 1.074 48 V CB 1.486 33.356 31.823 0.078 0.000 0.958 48 V HN 0.277 nan 8.190 nan 0.000 0.481 49 E N 3.068 123.376 120.200 0.180 0.000 2.441 49 E HA 0.178 4.602 4.350 0.123 0.000 0.207 49 E C 0.313 176.976 176.600 0.105 0.000 0.803 49 E CA -0.022 56.489 56.400 0.183 0.000 1.240 49 E CB 0.740 30.629 29.700 0.316 0.000 1.233 49 E HN 0.810 nan 8.360 nan 0.000 0.590 50 Q N -0.071 119.804 119.800 0.124 0.000 2.413 50 Q HA 0.496 4.909 4.340 0.123 0.000 0.276 50 Q C -1.554 174.545 176.000 0.164 0.000 1.099 50 Q CA -0.712 55.101 55.803 0.018 0.000 0.814 50 Q CB 2.886 31.482 28.738 -0.238 0.000 1.379 50 Q HN 0.173 nan 8.270 nan 0.000 0.436 51 C N 2.201 121.581 119.300 0.134 0.000 2.892 51 C HA 0.519 5.053 4.460 0.123 0.000 0.360 51 C C -1.509 173.519 174.990 0.062 0.000 1.054 51 C CA -0.280 58.819 59.018 0.135 0.000 1.326 51 C CB -0.161 27.624 27.740 0.075 0.000 1.806 51 C HN 0.769 nan 8.230 nan 0.000 0.490 52 K N 3.136 123.582 120.400 0.077 0.000 2.477 52 K HA 0.562 4.955 4.320 0.123 0.000 0.255 52 K C -1.747 174.764 176.600 -0.148 0.000 0.952 52 K CA -0.543 55.642 56.287 -0.169 0.000 0.826 52 K CB 2.177 34.421 32.500 -0.427 0.000 1.331 52 K HN 0.599 nan 8.250 nan 0.000 0.437 53 D N 1.153 121.346 120.400 -0.345 0.000 2.391 53 D HA 0.308 5.022 4.640 0.123 0.000 0.245 53 D C -0.738 175.265 176.300 -0.496 0.000 1.069 53 D CA -0.496 53.372 54.000 -0.220 0.000 0.831 53 D CB 0.761 41.479 40.800 -0.137 0.000 1.204 53 D HN 0.388 nan 8.370 nan 0.000 0.503 54 F N 0.906 120.809 119.950 -0.078 0.000 2.661 54 F HA 0.100 4.705 4.527 0.130 0.000 0.306 54 F C 2.072 177.863 175.800 -0.016 0.000 1.094 54 F CA -0.042 57.916 58.000 -0.069 0.000 1.254 54 F CB 0.761 39.731 39.000 -0.049 0.000 1.040 54 F HN 0.383 nan 8.300 nan 0.000 0.562 55 T N -2.919 111.694 114.554 0.098 0.000 3.069 55 T HA 0.409 4.833 4.350 0.123 0.000 0.252 55 T C 1.006 175.736 174.700 0.051 0.000 1.053 55 T CA 0.167 62.329 62.100 0.103 0.000 0.964 55 T CB -0.074 68.849 68.868 0.091 0.000 1.005 55 T HN 0.104 nan 8.240 nan 0.000 0.532 56 G N 0.148 108.942 108.800 -0.010 0.000 2.671 56 G HA2 0.608 4.642 3.960 0.123 0.000 0.275 56 G HA3 0.608 4.642 3.960 0.123 0.000 0.275 56 G C 1.034 175.909 174.900 -0.041 0.000 1.368 56 G CA -0.374 44.708 45.100 -0.031 0.000 1.044 56 G HN 0.250 nan 8.290 nan 0.000 0.543 57 A N -1.306 121.484 122.820 -0.049 0.000 2.119 57 A HA 0.353 4.747 4.320 0.123 0.000 0.216 57 A C 1.429 178.977 177.584 -0.059 0.000 1.152 57 A CA 1.824 53.831 52.037 -0.049 0.000 0.708 57 A CB -0.628 18.346 19.000 -0.044 0.000 0.805 57 A HN 1.117 nan 8.150 nan 0.000 0.460 58 T N -4.669 109.839 114.554 -0.077 0.000 2.887 58 T HA 0.622 5.046 4.350 0.123 0.000 0.292 58 T C -0.581 174.038 174.700 -0.136 0.000 1.087 58 T CA -0.132 61.913 62.100 -0.092 0.000 1.009 58 T CB 1.912 70.725 68.868 -0.092 0.000 1.203 58 T HN 0.164 nan 8.240 nan 0.000 0.518 59 T N 0.945 115.405 114.554 -0.156 0.000 2.932 59 T HA 0.637 5.061 4.350 0.123 0.000 0.318 59 T C -2.811 171.720 174.700 -0.282 0.000 1.265 59 T CA -0.973 60.978 62.100 -0.248 0.000 1.036 59 T CB 0.902 69.690 68.868 -0.133 0.000 1.209 59 T HN 0.681 nan 8.240 nan 0.000 0.484 60 P HA 0.443 nan 4.420 nan 0.000 0.271 60 P C -0.827 176.155 177.300 -0.530 0.000 1.233 60 P CA -0.342 62.252 63.100 -0.842 0.000 0.789 60 P CB 0.334 31.388 31.700 -1.076 0.000 0.951 61 I N 1.875 122.134 120.570 -0.518 0.000 2.306 61 I HA 0.193 4.437 4.170 0.123 0.000 0.288 61 I C 0.569 176.503 176.117 -0.304 0.000 1.036 61 I CA -0.693 60.415 61.300 -0.321 0.000 1.221 61 I CB 0.585 38.447 38.000 -0.230 0.000 1.385 61 I HN 0.281 nan 8.210 nan 0.000 0.472 62 N N 5.460 124.018 118.700 -0.237 0.000 2.482 62 N HA 0.105 4.919 4.740 0.123 0.000 0.260 62 N C 0.337 175.776 175.510 -0.118 0.000 1.236 62 N CA 0.427 53.369 53.050 -0.180 0.000 0.938 62 N CB 0.378 38.781 38.487 -0.140 0.000 1.128 62 N HN 0.492 nan 8.380 nan 0.000 0.448 63 N N -0.243 118.408 118.700 -0.083 0.000 2.740 63 N HA -0.212 4.601 4.740 0.123 0.000 0.248 63 N C -1.385 174.098 175.510 -0.044 0.000 1.062 63 N CA 0.733 53.755 53.050 -0.047 0.000 0.704 63 N CB -1.270 37.192 38.487 -0.042 0.000 0.968 63 N HN 0.420 nan 8.380 nan 0.000 0.547 64 S N -0.518 115.151 115.700 -0.052 0.000 2.649 64 S HA 0.550 5.094 4.470 0.123 0.000 0.274 64 S C -0.705 173.881 174.600 -0.024 0.000 1.176 64 S CA -0.308 57.867 58.200 -0.042 0.000 0.988 64 S CB 1.331 64.489 63.200 -0.070 0.000 1.071 64 S HN 0.441 nan 8.310 nan 0.000 0.478 65 C N 4.955 124.260 119.300 0.008 0.000 2.706 65 C HA 0.347 4.881 4.460 0.123 0.000 0.265 65 C C -0.127 174.882 174.990 0.032 0.000 1.413 65 C CA -0.103 58.939 59.018 0.040 0.000 0.938 65 C CB -1.464 26.332 27.740 0.093 0.000 1.889 65 C HN 0.857 nan 8.230 nan 0.000 0.702 66 T N 2.208 116.768 114.554 0.010 0.000 2.794 66 T HA 0.237 4.661 4.350 0.123 0.000 0.296 66 T C -0.319 174.367 174.700 -0.022 0.000 0.949 66 T CA 0.583 62.685 62.100 0.003 0.000 1.101 66 T CB 0.922 69.789 68.868 -0.002 0.000 0.905 66 T HN 0.590 nan 8.240 nan 0.000 0.516 67 D N 1.949 122.334 120.400 -0.026 0.000 2.295 67 D HA 0.181 4.895 4.640 0.123 0.000 0.248 67 D C 0.762 176.936 176.300 -0.211 0.000 1.154 67 D CA -0.453 53.485 54.000 -0.103 0.000 0.857 67 D CB 0.661 41.413 40.800 -0.080 0.000 1.117 67 D HN 0.411 nan 8.370 nan 0.000 0.468 68 R N 3.051 123.324 120.500 -0.378 0.000 2.472 68 R HA 0.136 4.550 4.340 0.123 0.000 0.279 68 R C 1.009 176.696 176.300 -1.022 0.000 0.953 68 R CA -0.244 55.490 56.100 -0.610 0.000 1.088 68 R CB 0.438 30.572 30.300 -0.276 0.000 1.197 68 R HN 0.344 nan 8.270 nan 0.000 0.536 69 N N -0.102 118.061 118.700 -0.894 0.000 2.646 69 N HA -0.013 4.800 4.740 0.123 0.000 0.214 69 N C 1.195 176.217 175.510 -0.813 0.000 1.042 69 N CA 1.727 54.384 53.050 -0.655 0.000 0.925 69 N CB 1.105 39.400 38.487 -0.319 0.000 1.383 69 N HN 0.202 nan 8.380 nan 0.000 0.439 70 G N 0.382 108.691 108.800 -0.818 0.000 2.391 70 G HA2 -0.250 3.784 3.960 0.123 0.000 0.204 70 G HA3 -0.250 3.784 3.960 0.123 0.000 0.204 70 G C 0.987 175.536 174.900 -0.585 0.000 1.012 70 G CA 0.485 44.825 45.100 -1.267 0.000 0.651 70 G HN 0.541 nan 8.290 nan 0.000 0.494 71 H N 1.503 120.390 119.070 -0.305 0.000 2.319 71 H HA -0.107 4.521 4.556 0.120 0.000 0.297 71 H C 2.711 178.048 175.328 0.016 0.000 1.097 71 H CA 2.906 58.933 56.048 -0.035 0.000 1.285 71 H CB -0.610 29.133 29.762 -0.033 0.000 1.368 71 H HN 0.474 nan 8.280 nan 0.000 0.495 72 G N -0.745 108.110 108.800 0.091 0.000 2.402 72 G HA2 -0.220 3.814 3.960 0.123 0.000 0.216 72 G HA3 -0.220 3.814 3.960 0.123 0.000 0.216 72 G C 1.807 176.717 174.900 0.016 0.000 1.162 72 G CA 1.147 46.286 45.100 0.065 0.000 0.777 72 G HN 0.419 nan 8.290 nan 0.000 0.539 73 T N -0.217 114.329 114.554 -0.013 0.000 2.746 73 T HA -0.122 4.302 4.350 0.123 0.000 0.267 73 T C 2.029 176.736 174.700 0.012 0.000 1.039 73 T CA 1.238 63.330 62.100 -0.014 0.000 1.142 73 T CB -0.362 68.488 68.868 -0.029 0.000 0.866 73 T HN 0.383 nan 8.240 nan 0.000 0.444 74 H N 0.703 119.772 119.070 -0.002 0.000 2.326 74 H HA -0.016 4.613 4.556 0.122 0.000 0.301 74 H C 2.277 177.577 175.328 -0.046 0.000 1.081 74 H CA 1.372 57.457 56.048 0.062 0.000 1.334 74 H CB -0.353 29.549 29.762 0.234 0.000 1.385 74 H HN 0.155 nan 8.280 nan 0.000 0.504 75 V N 1.366 121.311 119.914 0.052 0.000 2.295 75 V HA -0.277 3.917 4.120 0.123 0.000 0.246 75 V C 3.061 179.115 176.094 -0.067 0.000 1.049 75 V CA 1.661 63.943 62.300 -0.029 0.000 1.024 75 V CB -1.230 30.552 31.823 -0.069 0.000 0.648 75 V HN 0.569 nan 8.190 nan 0.000 0.447 76 A N 0.474 123.262 122.820 -0.053 0.000 1.908 76 A HA -0.136 4.257 4.320 0.123 0.000 0.218 76 A C 2.416 179.937 177.584 -0.105 0.000 1.181 76 A CA 2.066 54.066 52.037 -0.061 0.000 0.627 76 A CB -1.249 17.729 19.000 -0.036 0.000 0.818 76 A HN 0.549 nan 8.150 nan 0.000 0.445 77 G N -1.475 107.234 108.800 -0.152 0.000 2.422 77 G HA2 -0.103 3.931 3.960 0.123 0.000 0.218 77 G HA3 -0.103 3.931 3.960 0.123 0.000 0.218 77 G C 1.516 176.299 174.900 -0.196 0.000 1.140 77 G CA 1.570 46.555 45.100 -0.192 0.000 0.775 77 G HN 0.440 nan 8.290 nan 0.000 0.545 78 T N 1.401 115.813 114.554 -0.238 0.000 2.821 78 T HA 0.079 4.503 4.350 0.123 0.000 0.267 78 T C 2.788 177.338 174.700 -0.251 0.000 1.046 78 T CA 1.333 63.250 62.100 -0.304 0.000 1.139 78 T CB -0.212 68.426 68.868 -0.383 0.000 0.871 78 T HN 0.357 nan 8.240 nan 0.000 0.454 79 A N 1.281 124.002 122.820 -0.165 0.000 1.897 79 A HA 0.160 4.554 4.320 0.123 0.000 0.215 79 A C 1.590 179.136 177.584 -0.063 0.000 1.181 79 A CA 1.277 53.251 52.037 -0.105 0.000 0.620 79 A CB -0.151 18.805 19.000 -0.075 0.000 0.821 79 A HN 0.547 nan 8.150 nan 0.000 0.443 80 L N -4.873 116.311 121.223 -0.064 0.000 3.695 80 L HA 0.641 5.055 4.340 0.123 0.000 0.349 80 L C 0.351 177.197 176.870 -0.040 0.000 1.304 80 L CA -0.478 54.342 54.840 -0.033 0.000 1.078 80 L CB -1.033 41.008 42.059 -0.030 0.000 1.440 80 L HN 0.141 nan 8.230 nan 0.000 0.620 81 A N 1.215 123.992 122.820 -0.072 0.000 2.520 81 A HA 0.402 4.796 4.320 0.123 0.000 0.235 81 A C 0.936 178.466 177.584 -0.089 0.000 1.065 81 A CA 0.802 52.783 52.037 -0.094 0.000 0.764 81 A CB 0.037 18.961 19.000 -0.127 0.000 1.002 81 A HN 0.567 nan 8.150 nan 0.000 0.502 82 D N 0.145 120.465 120.400 -0.134 0.000 2.479 82 D HA 0.293 5.006 4.640 0.123 0.000 0.218 82 D C 0.948 177.003 176.300 -0.408 0.000 1.177 82 D CA 0.764 54.683 54.000 -0.136 0.000 0.830 82 D CB -0.268 40.511 40.800 -0.035 0.000 1.014 82 D HN 1.429 nan 8.370 nan 0.000 0.503 83 G N -0.128 108.273 108.800 -0.665 0.000 2.205 83 G HA2 0.006 4.040 3.960 0.123 0.000 0.261 83 G HA3 0.006 4.040 3.960 0.123 0.000 0.261 83 G C 0.927 175.665 174.900 -0.270 0.000 0.980 83 G CA 0.419 45.034 45.100 -0.808 0.000 0.632 83 G HN 1.435 nan 8.290 nan 0.000 0.533 84 G N -1.437 107.279 108.800 -0.140 0.000 2.781 84 G HA2 0.181 4.214 3.960 0.123 0.000 0.683 84 G HA3 0.181 4.214 3.960 0.123 0.000 0.683 84 G C 0.689 175.576 174.900 -0.022 0.000 1.390 84 G CA 0.293 45.371 45.100 -0.036 0.000 0.850 84 G HN 1.400 nan 8.290 nan 0.000 0.557 85 S N 0.259 115.960 115.700 0.001 0.000 2.547 85 S HA 0.011 4.555 4.470 0.123 0.000 0.235 85 S C 1.597 176.205 174.600 0.014 0.000 0.980 85 S CA 1.657 59.863 58.200 0.010 0.000 0.941 85 S CB -0.111 63.096 63.200 0.012 0.000 0.763 85 S HN 0.923 nan 8.310 nan 0.000 0.532 86 D N -0.060 120.349 120.400 0.014 0.000 2.398 86 D HA 0.100 4.814 4.640 0.123 0.000 0.210 86 D C 0.222 176.539 176.300 0.028 0.000 1.094 86 D CA 0.010 54.023 54.000 0.021 0.000 0.839 86 D CB -0.397 40.416 40.800 0.021 0.000 0.963 86 D HN 0.083 nan 8.370 nan 0.000 0.506 87 Q N -0.872 118.941 119.800 0.020 0.000 2.468 87 Q HA -0.213 4.200 4.340 0.123 0.000 0.256 87 Q C 0.808 176.837 176.000 0.047 0.000 0.984 87 Q CA 1.231 57.060 55.803 0.043 0.000 1.110 87 Q CB -2.424 26.377 28.738 0.105 0.000 1.527 87 Q HN 0.508 nan 8.270 nan 0.000 0.535 88 A N -0.785 122.049 122.820 0.023 0.000 2.430 88 A HA 0.618 5.011 4.320 0.123 0.000 0.243 88 A C 1.032 178.637 177.584 0.035 0.000 1.254 88 A CA 0.435 52.496 52.037 0.040 0.000 0.914 88 A CB 0.398 19.425 19.000 0.046 0.000 0.998 88 A HN 0.438 nan 8.150 nan 0.000 0.515 89 G N -0.123 108.668 108.800 -0.014 0.000 2.671 89 G HA2 0.550 4.584 3.960 0.123 0.000 0.275 89 G HA3 0.550 4.584 3.960 0.123 0.000 0.275 89 G C 0.241 175.064 174.900 -0.128 0.000 1.368 89 G CA -0.454 44.653 45.100 0.012 0.000 1.044 89 G HN 0.621 nan 8.290 nan 0.000 0.543 90 I N -2.703 117.793 120.570 -0.123 0.000 2.834 90 I HA 0.625 4.868 4.170 0.123 0.000 0.305 90 I C -1.270 174.698 176.117 -0.249 0.000 1.008 90 I CA -0.964 60.270 61.300 -0.110 0.000 1.273 90 I CB 1.236 39.188 38.000 -0.080 0.000 1.432 90 I HN 0.337 nan 8.210 nan 0.000 0.557 91 Y N 2.002 122.275 120.300 -0.045 0.000 2.364 91 Y HA 0.657 5.280 4.550 0.122 0.000 0.340 91 Y C 0.796 176.647 175.900 -0.080 0.000 0.975 91 Y CA -0.490 57.573 58.100 -0.060 0.000 1.089 91 Y CB 1.990 40.397 38.460 -0.087 0.000 1.192 91 Y HN 0.800 nan 8.280 nan 0.000 0.454 92 G N 0.766 109.598 108.800 0.053 0.000 2.557 92 G HA2 0.368 4.402 3.960 0.123 0.000 0.302 92 G HA3 0.368 4.402 3.960 0.123 0.000 0.302 92 G C 0.556 175.493 174.900 0.060 0.000 1.311 92 G CA -0.670 44.426 45.100 -0.006 0.000 1.030 92 G HN 0.516 nan 8.290 nan 0.000 0.509 93 V N 0.360 120.304 119.914 0.050 0.000 2.358 93 V HA 0.082 4.276 4.120 0.123 0.000 0.246 93 V C 1.878 178.087 176.094 0.193 0.000 1.047 93 V CA 2.115 64.527 62.300 0.187 0.000 1.035 93 V CB -0.430 31.463 31.823 0.117 0.000 0.658 93 V HN 0.799 nan 8.190 nan 0.000 0.452 94 A N 0.429 123.306 122.820 0.094 0.000 3.105 94 A HA 0.528 4.922 4.320 0.123 0.000 0.336 94 A C -1.508 176.111 177.584 0.058 0.000 1.042 94 A CA -0.955 51.128 52.037 0.076 0.000 0.851 94 A CB 0.387 19.411 19.000 0.039 0.000 1.068 94 A HN 0.317 nan 8.150 nan 0.000 0.477 95 P HA -0.056 nan 4.420 nan 0.000 0.233 95 P C -0.065 177.265 177.300 0.050 0.000 1.167 95 P CA 0.922 64.065 63.100 0.072 0.000 0.770 95 P CB 0.393 32.178 31.700 0.142 0.000 0.837 96 D N -0.459 119.968 120.400 0.046 0.000 2.349 96 D HA 0.160 4.874 4.640 0.123 0.000 0.214 96 D C 1.069 177.374 176.300 0.008 0.000 1.063 96 D CA 0.037 54.055 54.000 0.030 0.000 0.847 96 D CB 0.239 41.058 40.800 0.031 0.000 0.933 96 D HN 0.119 nan 8.370 nan 0.000 0.513 97 A N 1.261 124.080 122.820 -0.002 0.000 2.346 97 A HA 0.308 4.701 4.320 0.123 0.000 0.252 97 A C -0.251 177.313 177.584 -0.034 0.000 1.089 97 A CA -0.436 51.581 52.037 -0.033 0.000 0.797 97 A CB 0.236 19.209 19.000 -0.044 0.000 1.047 97 A HN 0.020 nan 8.150 nan 0.000 0.494 98 D N 0.111 120.472 120.400 -0.066 0.000 2.233 98 D HA 0.422 5.136 4.640 0.123 0.000 0.240 98 D C -0.616 175.652 176.300 -0.053 0.000 1.074 98 D CA -0.489 53.498 54.000 -0.021 0.000 0.838 98 D CB 1.095 41.912 40.800 0.027 0.000 1.124 98 D HN 0.305 nan 8.370 nan 0.000 0.475 99 L N 2.792 124.045 121.223 0.050 0.000 2.290 99 L HA 0.408 4.822 4.340 0.123 0.000 0.284 99 L C -1.338 175.718 176.870 0.309 0.000 1.078 99 L CA -0.437 54.451 54.840 0.081 0.000 0.815 99 L CB 0.204 42.307 42.059 0.074 0.000 1.162 99 L HN 0.469 nan 8.230 nan 0.000 0.435 100 W N 5.570 126.823 121.300 -0.079 0.000 2.282 100 W HA 0.610 5.343 4.660 0.122 0.000 0.322 100 W C -0.149 176.313 176.519 -0.096 0.000 1.011 100 W CA -1.468 55.811 57.345 -0.111 0.000 1.392 100 W CB 0.950 30.199 29.460 -0.351 0.000 1.215 100 W HN 0.700 nan 8.180 nan 0.000 0.394 101 A N 5.095 128.092 122.820 0.295 0.000 2.415 101 A HA 0.449 4.843 4.320 0.123 0.000 0.309 101 A C -1.067 176.814 177.584 0.495 0.000 1.356 101 A CA -0.237 51.963 52.037 0.272 0.000 0.998 101 A CB -0.369 18.745 19.000 0.190 0.000 1.145 101 A HN 0.593 nan 8.150 nan 0.000 0.545 102 Y N 2.244 122.679 120.300 0.224 0.000 2.369 102 Y HA 0.248 4.871 4.550 0.121 0.000 0.337 102 Y C 0.623 176.666 175.900 0.238 0.000 0.961 102 Y CA -0.814 57.469 58.100 0.304 0.000 1.186 102 Y CB 1.411 40.032 38.460 0.269 0.000 1.139 102 Y HN 0.646 nan 8.280 nan 0.000 0.494 103 K N 3.820 124.447 120.400 0.379 0.000 2.310 103 K HA 0.220 4.614 4.320 0.123 0.000 0.290 103 K C 0.465 177.226 176.600 0.268 0.000 1.077 103 K CA -0.158 56.270 56.287 0.236 0.000 0.922 103 K CB 0.633 33.214 32.500 0.135 0.000 1.057 103 K HN 0.657 nan 8.250 nan 0.000 0.479 104 V N 2.764 122.787 119.914 0.182 0.000 3.604 104 V HA 0.298 4.492 4.120 0.123 0.000 0.277 104 V C -0.027 176.107 176.094 0.068 0.000 1.399 104 V CA -0.285 62.098 62.300 0.138 0.000 1.034 104 V CB -0.085 31.782 31.823 0.074 0.000 0.824 104 V HN 0.474 nan 8.190 nan 0.000 0.439 105 L N 1.824 123.067 121.223 0.033 0.000 2.317 105 L HA 0.563 4.977 4.340 0.123 0.000 0.281 105 L C -0.037 176.805 176.870 -0.047 0.000 1.024 105 L CA -0.783 54.033 54.840 -0.039 0.000 0.810 105 L CB 1.942 43.963 42.059 -0.064 0.000 1.240 105 L HN 0.115 nan 8.230 nan 0.000 0.427 106 L N 1.570 122.739 121.223 -0.090 0.000 2.473 106 L HA 0.006 4.420 4.340 0.123 0.000 0.265 106 L C 1.118 177.930 176.870 -0.096 0.000 1.243 106 L CA -0.272 54.521 54.840 -0.079 0.000 0.822 106 L CB 0.325 42.323 42.059 -0.101 0.000 1.101 106 L HN 0.648 nan 8.230 nan 0.000 0.507 107 D N -0.389 119.956 120.400 -0.092 0.000 2.218 107 D HA -0.135 4.579 4.640 0.123 0.000 0.204 107 D C 2.114 178.336 176.300 -0.130 0.000 0.976 107 D CA 1.538 55.464 54.000 -0.124 0.000 0.853 107 D CB -0.043 40.686 40.800 -0.119 0.000 0.939 107 D HN 0.659 nan 8.370 nan 0.000 0.481 108 S N -0.616 115.018 115.700 -0.110 0.000 2.469 108 S HA 0.035 4.579 4.470 0.123 0.000 0.238 108 S C 1.884 176.407 174.600 -0.127 0.000 0.998 108 S CA 1.125 59.262 58.200 -0.105 0.000 0.957 108 S CB -0.099 63.044 63.200 -0.095 0.000 0.764 108 S HN 0.359 nan 8.310 nan 0.000 0.514 109 G N -0.188 108.519 108.800 -0.156 0.000 2.176 109 G HA2 -0.199 3.834 3.960 0.123 0.000 0.232 109 G HA3 -0.199 3.834 3.960 0.123 0.000 0.232 109 G C 0.108 174.889 174.900 -0.198 0.000 0.986 109 G CA 0.096 45.072 45.100 -0.207 0.000 0.643 109 G HN 0.697 nan 8.290 nan 0.000 0.522 110 S N -0.508 115.086 115.700 -0.178 0.000 2.621 110 S HA 0.898 5.442 4.470 0.123 0.000 0.302 110 S C 0.601 175.046 174.600 -0.257 0.000 1.093 110 S CA 0.128 58.211 58.200 -0.196 0.000 1.017 110 S CB 2.081 65.167 63.200 -0.191 0.000 1.077 110 S HN 1.459 nan 8.310 nan 0.000 0.517 111 G N 0.021 108.649 108.800 -0.286 0.000 2.947 111 G HA2 0.643 4.677 3.960 0.123 0.000 0.293 111 G HA3 0.643 4.677 3.960 0.123 0.000 0.293 111 G C -2.106 172.512 174.900 -0.469 0.000 1.243 111 G CA -0.560 44.291 45.100 -0.414 0.000 0.802 111 G HN 0.569 nan 8.290 nan 0.000 0.560 112 Y N -0.064 120.243 120.300 0.012 0.000 2.429 112 Y HA 0.425 5.048 4.550 0.121 0.000 0.342 112 Y C 1.554 177.463 175.900 0.015 0.000 1.004 112 Y CA -0.585 57.521 58.100 0.011 0.000 1.075 112 Y CB 2.689 41.155 38.460 0.010 0.000 1.214 112 Y HN 0.398 nan 8.280 nan 0.000 0.455 113 S N 0.722 116.527 115.700 0.175 0.000 2.382 113 S HA -0.205 4.339 4.470 0.123 0.000 0.228 113 S C 1.607 176.258 174.600 0.085 0.000 1.027 113 S CA 1.704 59.963 58.200 0.098 0.000 0.991 113 S CB -0.231 63.012 63.200 0.071 0.000 0.823 113 S HN 0.922 nan 8.310 nan 0.000 0.469 114 D N 1.837 122.291 120.400 0.091 0.000 2.144 114 D HA -0.166 4.548 4.640 0.123 0.000 0.199 114 D C 1.046 177.392 176.300 0.076 0.000 0.984 114 D CA 1.181 55.217 54.000 0.060 0.000 0.834 114 D CB -0.662 40.157 40.800 0.033 0.000 0.955 114 D HN 0.216 nan 8.370 nan 0.000 0.465 115 D N 0.667 121.138 120.400 0.119 0.000 2.117 115 D HA -0.057 4.657 4.640 0.123 0.000 0.198 115 D C 2.403 178.742 176.300 0.064 0.000 0.982 115 D CA 0.568 54.651 54.000 0.140 0.000 0.828 115 D CB -0.307 40.611 40.800 0.198 0.000 0.967 115 D HN 0.350 nan 8.370 nan 0.000 0.464 116 I N 1.281 121.882 120.570 0.052 0.000 2.179 116 I HA -0.264 3.980 4.170 0.123 0.000 0.242 116 I C 2.497 178.604 176.117 -0.016 0.000 1.088 116 I CA 1.161 62.465 61.300 0.007 0.000 1.357 116 I CB -0.265 37.756 38.000 0.035 0.000 1.051 116 I HN -0.074 nan 8.210 nan 0.000 0.409 117 A N 0.748 123.576 122.820 0.013 0.000 1.902 117 A HA -0.177 4.217 4.320 0.123 0.000 0.217 117 A C 2.555 180.133 177.584 -0.010 0.000 1.181 117 A CA 1.910 53.954 52.037 0.011 0.000 0.623 117 A CB -0.901 18.109 19.000 0.017 0.000 0.818 117 A HN 0.438 nan 8.150 nan 0.000 0.443 118 A N -0.175 122.641 122.820 -0.007 0.000 1.908 118 A HA 0.126 4.520 4.320 0.123 0.000 0.218 118 A C 2.490 180.014 177.584 -0.100 0.000 1.181 118 A CA 2.199 54.247 52.037 0.018 0.000 0.627 118 A CB -0.970 18.108 19.000 0.131 0.000 0.818 118 A HN 1.079 nan 8.150 nan 0.000 0.445 119 A N -0.317 122.234 122.820 -0.448 0.000 1.930 119 A HA 0.005 4.399 4.320 0.123 0.000 0.217 119 A C 2.091 179.598 177.584 -0.129 0.000 1.175 119 A CA 1.324 52.830 52.037 -0.886 0.000 0.627 119 A CB -0.552 17.803 19.000 -1.075 0.000 0.815 119 A HN 0.491 nan 8.150 nan 0.000 0.443 120 I N -0.718 119.838 120.570 -0.022 0.000 2.179 120 I HA -0.292 3.952 4.170 0.123 0.000 0.242 120 I C 2.766 178.995 176.117 0.186 0.000 1.088 120 I CA 1.540 62.901 61.300 0.102 0.000 1.357 120 I CB -0.308 37.748 38.000 0.093 0.000 1.051 120 I HN 0.271 nan 8.210 nan 0.000 0.409 121 R N -0.672 119.921 120.500 0.156 0.000 2.096 121 R HA -0.188 4.226 4.340 0.123 0.000 0.235 121 R C 2.436 178.918 176.300 0.303 0.000 1.127 121 R CA 1.227 57.459 56.100 0.221 0.000 0.968 121 R CB -0.571 29.696 30.300 -0.055 0.000 0.861 121 R HN 0.500 nan 8.270 nan 0.000 0.440 122 H N 0.523 119.698 119.070 0.176 0.000 2.357 122 H HA -0.008 4.621 4.556 0.121 0.000 0.301 122 H C 1.836 177.376 175.328 0.354 0.000 1.082 122 H CA 1.504 57.694 56.048 0.238 0.000 1.342 122 H CB 0.187 30.103 29.762 0.257 0.000 1.389 122 H HN 0.242 nan 8.280 nan 0.000 0.511 123 A N 1.326 124.423 122.820 0.462 0.000 1.883 123 A HA -0.159 4.235 4.320 0.123 0.000 0.217 123 A C 2.713 180.498 177.584 0.336 0.000 1.186 123 A CA 1.974 54.308 52.037 0.495 0.000 0.624 123 A CB -1.127 18.103 19.000 0.383 0.000 0.822 123 A HN 0.575 nan 8.150 nan 0.000 0.444 124 A N -0.101 122.873 122.820 0.257 0.000 1.902 124 A HA -0.191 4.202 4.320 0.123 0.000 0.217 124 A C 1.766 179.434 177.584 0.139 0.000 1.181 124 A CA 1.917 54.061 52.037 0.178 0.000 0.623 124 A CB -0.618 18.491 19.000 0.182 0.000 0.818 124 A HN 0.469 nan 8.150 nan 0.000 0.443 125 D N -0.476 120.023 120.400 0.164 0.000 2.178 125 D HA -0.121 4.593 4.640 0.123 0.000 0.201 125 D C 2.125 178.429 176.300 0.005 0.000 0.980 125 D CA 1.064 55.118 54.000 0.090 0.000 0.842 125 D CB -0.239 40.618 40.800 0.096 0.000 0.948 125 D HN 0.411 nan 8.370 nan 0.000 0.472 126 Q N 0.243 120.020 119.800 -0.039 0.000 2.123 126 Q HA 0.022 4.435 4.340 0.123 0.000 0.199 126 Q C 2.223 178.347 176.000 0.207 0.000 0.966 126 Q CA 0.871 56.652 55.803 -0.036 0.000 0.845 126 Q CB -0.301 28.268 28.738 -0.281 0.000 0.907 126 Q HN 0.233 nan 8.270 nan 0.000 0.439 127 A N 0.686 123.691 122.820 0.309 0.000 1.883 127 A HA -0.188 4.206 4.320 0.123 0.000 0.217 127 A C 2.355 179.989 177.584 0.084 0.000 1.186 127 A CA 2.171 54.330 52.037 0.203 0.000 0.624 127 A CB -0.916 18.135 19.000 0.086 0.000 0.822 127 A HN 0.373 nan 8.150 nan 0.000 0.444 128 T N 0.113 114.698 114.554 0.052 0.000 2.777 128 T HA 0.033 4.457 4.350 0.123 0.000 0.266 128 T C 2.216 176.928 174.700 0.021 0.000 1.040 128 T CA 1.515 63.625 62.100 0.016 0.000 1.141 128 T CB -0.431 68.440 68.868 0.005 0.000 0.868 128 T HN 0.603 nan 8.240 nan 0.000 0.444 129 A N 1.760 124.597 122.820 0.028 0.000 1.902 129 A HA -0.106 4.288 4.320 0.123 0.000 0.217 129 A C 2.577 180.175 177.584 0.023 0.000 1.181 129 A CA 2.118 54.165 52.037 0.017 0.000 0.623 129 A CB -1.053 17.947 19.000 -0.001 0.000 0.818 129 A HN 0.618 nan 8.150 nan 0.000 0.443 130 T N -4.273 110.310 114.554 0.048 0.000 3.067 130 T HA 0.366 4.790 4.350 0.123 0.000 0.257 130 T C 1.381 176.101 174.700 0.033 0.000 1.105 130 T CA 1.103 63.237 62.100 0.057 0.000 1.104 130 T CB -0.215 68.730 68.868 0.128 0.000 0.925 130 T HN 1.754 nan 8.240 nan 0.000 0.498 131 G N 1.856 110.666 108.800 0.016 0.000 2.198 131 G HA2 -0.180 3.853 3.960 0.123 0.000 0.257 131 G HA3 -0.180 3.853 3.960 0.123 0.000 0.257 131 G C 0.125 174.994 174.900 -0.051 0.000 1.042 131 G CA 0.462 45.551 45.100 -0.018 0.000 0.791 131 G HN 1.215 nan 8.290 nan 0.000 0.502 132 T N -3.192 111.328 114.554 -0.057 0.000 2.907 132 T HA 0.765 5.189 4.350 0.123 0.000 0.290 132 T C -0.431 174.116 174.700 -0.254 0.000 1.066 132 T CA -1.078 60.936 62.100 -0.145 0.000 1.012 132 T CB 2.437 71.251 68.868 -0.090 0.000 1.184 132 T HN 0.089 nan 8.240 nan 0.000 0.522 133 K N 1.665 121.799 120.400 -0.444 0.000 2.234 133 K HA 0.627 5.020 4.320 0.123 0.000 0.282 133 K C -0.467 175.773 176.600 -0.599 0.000 1.039 133 K CA -0.365 55.475 56.287 -0.744 0.000 0.928 133 K CB 1.374 33.014 32.500 -1.435 0.000 1.039 133 K HN 0.811 nan 8.250 nan 0.000 0.470 134 T N 2.898 117.215 114.554 -0.393 0.000 2.916 134 T HA 0.563 4.987 4.350 0.123 0.000 0.298 134 T C -0.043 174.654 174.700 -0.004 0.000 1.031 134 T CA -0.597 61.324 62.100 -0.300 0.000 0.993 134 T CB 1.214 69.884 68.868 -0.330 0.000 1.045 134 T HN 0.321 nan 8.240 nan 0.000 0.454 135 I N 3.006 123.544 120.570 -0.054 0.000 2.389 135 I HA 0.457 4.701 4.170 0.123 0.000 0.288 135 I C -0.374 175.711 176.117 -0.053 0.000 0.999 135 I CA -0.819 60.494 61.300 0.022 0.000 1.129 135 I CB 1.557 39.586 38.000 0.047 0.000 1.288 135 I HN 0.470 nan 8.210 nan 0.000 0.444 136 I N 4.818 125.385 120.570 -0.005 0.000 2.371 136 I HA 0.180 4.424 4.170 0.123 0.000 0.290 136 I C 0.340 176.463 176.117 0.009 0.000 1.028 136 I CA 0.136 61.437 61.300 0.000 0.000 1.345 136 I CB 1.369 39.396 38.000 0.045 0.000 1.407 136 I HN 0.485 nan 8.210 nan 0.000 0.501 137 S N 8.016 123.717 115.700 0.002 0.000 2.566 137 S HA 0.587 5.130 4.470 0.123 0.000 0.324 137 S C -0.495 174.127 174.600 0.036 0.000 1.081 137 S CA -0.701 57.508 58.200 0.014 0.000 1.105 137 S CB 0.476 63.675 63.200 -0.002 0.000 0.981 137 S HN 0.504 nan 8.310 nan 0.000 0.464 138 M N 3.967 123.597 119.600 0.050 0.000 2.027 138 M HA 0.270 4.824 4.480 0.123 0.000 0.329 138 M C -0.206 176.143 176.300 0.083 0.000 0.971 138 M CA -0.290 55.051 55.300 0.068 0.000 0.933 138 M CB 1.512 34.151 32.600 0.066 0.000 1.392 138 M HN 0.426 nan 8.290 nan 0.000 0.394 139 S N 4.943 120.711 115.700 0.113 0.000 3.983 139 S HA 0.444 4.988 4.470 0.123 0.000 0.194 139 S C -0.559 174.156 174.600 0.191 0.000 1.464 139 S CA -0.514 57.781 58.200 0.159 0.000 1.021 139 S CB -0.925 62.377 63.200 0.170 0.000 1.424 139 S HN 0.561 nan 8.310 nan 0.000 0.473 140 L N -2.101 119.190 121.223 0.113 0.000 2.622 140 L HA 1.052 5.466 4.340 0.123 0.000 0.258 140 L C -0.581 176.328 176.870 0.064 0.000 0.996 140 L CA -0.685 54.197 54.840 0.070 0.000 0.858 140 L CB 1.151 43.238 42.059 0.048 0.000 1.449 140 L HN 0.149 nan 8.230 nan 0.000 0.411 141 G N -0.300 108.531 108.800 0.052 0.000 2.556 141 G HA2 0.656 4.690 3.960 0.123 0.000 0.294 141 G HA3 0.656 4.690 3.960 0.123 0.000 0.294 141 G C -1.680 173.259 174.900 0.065 0.000 1.516 141 G CA 0.015 45.156 45.100 0.069 0.000 0.824 141 G HN 1.413 nan 8.290 nan 0.000 0.535 142 S N -1.296 114.464 115.700 0.099 0.000 2.671 142 S HA 0.733 5.276 4.470 0.123 0.000 0.277 142 S C 1.407 176.097 174.600 0.150 0.000 1.165 142 S CA 0.748 59.003 58.200 0.092 0.000 0.822 142 S CB 1.280 64.521 63.200 0.067 0.000 1.150 142 S HN 1.885 nan 8.310 nan 0.000 0.479 143 S N 0.823 116.598 115.700 0.124 0.000 2.436 143 S HA 0.309 4.853 4.470 0.123 0.000 0.228 143 S C 0.945 175.676 174.600 0.218 0.000 1.014 143 S CA 0.391 58.690 58.200 0.164 0.000 0.950 143 S CB -0.784 62.477 63.200 0.102 0.000 0.784 143 S HN 1.352 nan 8.310 nan 0.000 0.504 144 A N 2.146 125.035 122.820 0.115 0.000 2.309 144 A HA 0.592 4.986 4.320 0.123 0.000 0.298 144 A C 0.206 177.710 177.584 -0.133 0.000 1.165 144 A CA -0.637 51.399 52.037 -0.002 0.000 0.821 144 A CB 0.178 19.167 19.000 -0.019 0.000 1.102 144 A HN 0.326 nan 8.150 nan 0.000 0.500 145 N N 1.532 119.913 118.700 -0.532 0.000 2.371 145 N HA 0.051 4.865 4.740 0.123 0.000 0.243 145 N C -0.557 174.798 175.510 -0.258 0.000 1.287 145 N CA 0.193 52.806 53.050 -0.729 0.000 0.911 145 N CB 0.407 38.249 38.487 -1.075 0.000 1.142 145 N HN 0.752 nan 8.380 nan 0.000 0.451 146 N N -0.142 118.465 118.700 -0.154 0.000 2.500 146 N HA 0.054 4.868 4.740 0.123 0.000 0.291 146 N C 0.046 175.531 175.510 -0.041 0.000 1.092 146 N CA -0.262 52.749 53.050 -0.065 0.000 0.890 146 N CB 1.012 39.492 38.487 -0.010 0.000 1.466 146 N HN 0.546 nan 8.380 nan 0.000 0.507 147 S N 3.596 119.272 115.700 -0.040 0.000 2.447 147 S HA -0.061 4.483 4.470 0.123 0.000 0.233 147 S C 1.900 176.500 174.600 -0.001 0.000 1.006 147 S CA 0.389 58.575 58.200 -0.023 0.000 0.957 147 S CB -0.261 62.924 63.200 -0.025 0.000 0.773 147 S HN 0.596 nan 8.310 nan 0.000 0.507 148 L N 0.667 121.891 121.223 0.002 0.000 2.017 148 L HA -0.010 4.404 4.340 0.123 0.000 0.208 148 L C 2.613 179.496 176.870 0.022 0.000 1.073 148 L CA 1.409 56.254 54.840 0.009 0.000 0.745 148 L CB -0.733 41.332 42.059 0.011 0.000 0.894 148 L HN 0.284 nan 8.230 nan 0.000 0.432 149 I N -0.713 119.876 120.570 0.031 0.000 2.315 149 I HA -0.256 3.988 4.170 0.123 0.000 0.248 149 I C 2.883 179.039 176.117 0.064 0.000 1.117 149 I CA 1.157 62.487 61.300 0.050 0.000 1.404 149 I CB -0.229 37.807 38.000 0.060 0.000 1.071 149 I HN 0.232 nan 8.210 nan 0.000 0.419 150 S N 0.695 116.427 115.700 0.052 0.000 2.356 150 S HA -0.200 4.344 4.470 0.123 0.000 0.223 150 S C 2.333 176.976 174.600 0.072 0.000 1.032 150 S CA 2.019 60.258 58.200 0.065 0.000 1.005 150 S CB -0.349 62.874 63.200 0.040 0.000 0.867 150 S HN 0.597 nan 8.310 nan 0.000 0.449 151 S N 1.714 117.447 115.700 0.056 0.000 2.382 151 S HA 0.021 4.564 4.470 0.123 0.000 0.228 151 S C 2.105 176.767 174.600 0.103 0.000 1.027 151 S CA 1.188 59.429 58.200 0.068 0.000 0.991 151 S CB -0.999 62.224 63.200 0.039 0.000 0.823 151 S HN 0.695 nan 8.310 nan 0.000 0.469 152 A N 1.571 124.440 122.820 0.083 0.000 1.902 152 A HA 0.061 4.455 4.320 0.123 0.000 0.217 152 A C 2.438 180.135 177.584 0.188 0.000 1.181 152 A CA 1.638 53.743 52.037 0.113 0.000 0.623 152 A CB -1.187 17.853 19.000 0.066 0.000 0.818 152 A HN 0.459 nan 8.150 nan 0.000 0.443 153 V N 1.037 121.041 119.914 0.150 0.000 2.332 153 V HA -0.284 3.910 4.120 0.123 0.000 0.248 153 V C 2.315 178.526 176.094 0.194 0.000 1.055 153 V CA 2.231 64.628 62.300 0.162 0.000 1.038 153 V CB -1.002 30.896 31.823 0.124 0.000 0.651 153 V HN 0.560 nan 8.190 nan 0.000 0.450 154 N N -0.651 118.152 118.700 0.171 0.000 2.120 154 N HA -0.195 4.619 4.740 0.123 0.000 0.188 154 N C 1.713 177.360 175.510 0.229 0.000 1.024 154 N CA 1.764 54.918 53.050 0.174 0.000 0.852 154 N CB -0.585 37.980 38.487 0.130 0.000 1.003 154 N HN 0.654 nan 8.380 nan 0.000 0.424 155 Y N 1.503 121.865 120.300 0.103 0.000 2.097 155 Y HA -0.200 4.420 4.550 0.117 0.000 0.282 155 Y C 2.293 178.258 175.900 0.108 0.000 1.152 155 Y CA 2.064 60.222 58.100 0.096 0.000 1.136 155 Y CB -0.552 37.955 38.460 0.080 0.000 0.975 155 Y HN 0.084 nan 8.280 nan 0.000 0.498 156 A N -0.585 122.385 122.820 0.251 0.000 1.877 156 A HA -0.256 4.137 4.320 0.123 0.000 0.216 156 A C 2.186 179.811 177.584 0.069 0.000 1.186 156 A CA 1.766 53.881 52.037 0.131 0.000 0.620 156 A CB -1.656 17.460 19.000 0.194 0.000 0.822 156 A HN 0.732 nan 8.150 nan 0.000 0.443 157 Y N 1.586 121.911 120.300 0.040 0.000 2.097 157 Y HA -0.235 4.402 4.550 0.145 0.000 0.282 157 Y C 2.746 178.646 175.900 -0.000 0.000 1.152 157 Y CA 2.138 60.253 58.100 0.025 0.000 1.136 157 Y CB -0.248 38.230 38.460 0.031 0.000 0.975 157 Y HN 0.341 nan 8.280 nan 0.000 0.498 158 S N -0.123 115.683 115.700 0.177 0.000 2.465 158 S HA -0.175 4.369 4.470 0.123 0.000 0.241 158 S C 1.376 175.937 174.600 -0.065 0.000 1.000 158 S CA 1.519 59.763 58.200 0.074 0.000 0.964 158 S CB -0.287 62.950 63.200 0.062 0.000 0.763 158 S HN 0.425 nan 8.310 nan 0.000 0.512 159 K N 0.396 120.713 120.400 -0.138 0.000 2.410 159 K HA 0.301 4.695 4.320 0.123 0.000 0.200 159 K C 1.009 177.540 176.600 -0.115 0.000 1.023 159 K CA 0.322 56.516 56.287 -0.156 0.000 1.149 159 K CB 0.465 32.817 32.500 -0.247 0.000 0.859 159 K HN 0.365 nan 8.250 nan 0.000 0.514 160 G N 0.817 109.526 108.800 -0.152 0.000 2.141 160 G HA2 -0.212 3.822 3.960 0.123 0.000 0.231 160 G HA3 -0.212 3.822 3.960 0.123 0.000 0.231 160 G C 0.047 174.913 174.900 -0.057 0.000 0.984 160 G CA -0.285 44.736 45.100 -0.131 0.000 0.660 160 G HN 0.108 nan 8.290 nan 0.000 0.525 161 V N 0.951 120.810 119.914 -0.091 0.000 2.607 161 V HA 0.653 4.847 4.120 0.123 0.000 0.289 161 V C 0.741 176.807 176.094 -0.047 0.000 1.053 161 V CA -0.660 61.649 62.300 0.015 0.000 0.996 161 V CB 1.700 33.543 31.823 0.033 0.000 0.995 161 V HN 0.402 nan 8.190 nan 0.000 0.476 162 L N 5.415 126.666 121.223 0.046 0.000 2.312 162 L HA 0.568 4.982 4.340 0.123 0.000 0.281 162 L C -0.552 176.351 176.870 0.056 0.000 1.070 162 L CA 0.366 55.198 54.840 -0.014 0.000 0.805 162 L CB 1.071 43.053 42.059 -0.129 0.000 1.174 162 L HN 0.489 nan 8.230 nan 0.000 0.434 163 I N 5.392 126.022 120.570 0.101 0.000 2.378 163 I HA 0.481 4.725 4.170 0.123 0.000 0.291 163 I C -0.737 175.410 176.117 0.050 0.000 0.992 163 I CA -0.353 60.999 61.300 0.087 0.000 1.154 163 I CB 1.809 39.884 38.000 0.126 0.000 1.315 163 I HN 0.189 nan 8.210 nan 0.000 0.448 164 V N 5.072 125.005 119.914 0.032 0.000 2.588 164 V HA 0.947 5.141 4.120 0.123 0.000 0.304 164 V C -0.165 175.945 176.094 0.027 0.000 1.042 164 V CA -0.543 61.767 62.300 0.016 0.000 0.877 164 V CB 1.523 33.350 31.823 0.006 0.000 0.996 164 V HN 0.871 nan 8.190 nan 0.000 0.425 165 A N 3.107 125.941 122.820 0.023 0.000 2.572 165 A HA 0.955 5.349 4.320 0.123 0.000 0.295 165 A C -0.265 177.339 177.584 0.033 0.000 1.072 165 A CA -0.264 51.794 52.037 0.035 0.000 0.691 165 A CB 1.620 20.644 19.000 0.040 0.000 1.291 165 A HN 1.526 nan 8.150 nan 0.000 0.404 166 A N 0.331 123.182 122.820 0.051 0.000 2.462 166 A HA 0.539 4.933 4.320 0.123 0.000 0.243 166 A C 1.372 178.980 177.584 0.040 0.000 1.076 166 A CA 0.406 52.478 52.037 0.058 0.000 0.773 166 A CB -0.008 19.044 19.000 0.085 0.000 1.010 166 A HN 2.207 nan 8.150 nan 0.000 0.493 167 A N 1.904 124.747 122.820 0.040 0.000 1.969 167 A HA 0.440 4.834 4.320 0.123 0.000 0.218 167 A C 1.512 179.117 177.584 0.037 0.000 1.169 167 A CA 1.777 53.827 52.037 0.022 0.000 0.635 167 A CB -0.890 18.125 19.000 0.024 0.000 0.810 167 A HN 2.852 nan 8.150 nan 0.000 0.445 168 G N -1.758 107.087 108.800 0.074 0.000 2.497 168 G HA2 0.006 4.040 3.960 0.123 0.000 0.686 168 G HA3 0.006 4.040 3.960 0.123 0.000 0.686 168 G C -0.683 174.298 174.900 0.135 0.000 1.288 168 G CA -0.173 44.978 45.100 0.085 0.000 0.899 168 G HN 0.279 nan 8.290 nan 0.000 0.608 169 N N -0.037 118.740 118.700 0.129 0.000 2.467 169 N HA 0.273 5.087 4.740 0.123 0.000 0.278 169 N C 0.731 176.333 175.510 0.154 0.000 1.306 169 N CA 0.246 53.411 53.050 0.191 0.000 0.905 169 N CB 1.271 39.804 38.487 0.078 0.000 1.236 169 N HN 0.348 nan 8.380 nan 0.000 0.509 170 S N -0.480 115.286 115.700 0.111 0.000 2.568 170 S HA 0.207 4.751 4.470 0.123 0.000 0.232 170 S C 1.174 175.802 174.600 0.047 0.000 0.975 170 S CA -0.621 57.617 58.200 0.063 0.000 0.949 170 S CB 0.593 63.816 63.200 0.037 0.000 0.829 170 S HN 0.435 nan 8.310 nan 0.000 0.479 171 G N 0.743 109.601 108.800 0.097 0.000 2.651 171 G HA2 0.293 4.326 3.960 0.123 0.000 0.260 171 G HA3 0.293 4.326 3.960 0.123 0.000 0.260 171 G C 0.146 175.063 174.900 0.028 0.000 1.216 171 G CA -0.436 44.720 45.100 0.093 0.000 0.913 171 G HN 0.572 nan 8.290 nan 0.000 0.535 172 Y N -1.234 119.077 120.300 0.017 0.000 2.507 172 Y HA 0.417 5.039 4.550 0.121 0.000 0.254 172 Y C 1.259 177.168 175.900 0.015 0.000 1.171 172 Y CA -0.550 57.569 58.100 0.032 0.000 1.238 172 Y CB -0.581 37.928 38.460 0.082 0.000 1.148 172 Y HN 0.356 nan 8.280 nan 0.000 0.525 173 S N 1.299 116.916 115.700 -0.137 0.000 2.516 173 S HA -0.042 4.502 4.470 0.123 0.000 0.282 173 S C 0.166 174.748 174.600 -0.030 0.000 1.286 173 S CA -0.736 57.420 58.200 -0.074 0.000 1.066 173 S CB 0.848 63.961 63.200 -0.145 0.000 0.884 173 S HN 0.565 nan 8.310 nan 0.000 0.491 174 Q N 1.914 121.709 119.800 -0.008 0.000 3.002 174 Q HA -0.058 4.356 4.340 0.123 0.000 0.384 174 Q C 1.320 177.127 176.000 -0.322 0.000 1.084 174 Q CA 1.833 57.527 55.803 -0.182 0.000 1.189 174 Q CB -0.554 28.018 28.738 -0.276 0.000 1.072 174 Q HN 1.658 nan 8.270 nan 0.000 0.443 175 G N 2.663 111.094 108.800 -0.615 0.000 2.136 175 G HA2 -0.280 3.754 3.960 0.123 0.000 0.242 175 G HA3 -0.280 3.754 3.960 0.123 0.000 0.242 175 G C 0.479 175.140 174.900 -0.399 0.000 0.989 175 G CA 0.668 45.200 45.100 -0.947 0.000 0.682 175 G HN 0.792 nan 8.290 nan 0.000 0.522 176 T N -1.655 112.753 114.554 -0.243 0.000 3.081 176 T HA 0.429 4.853 4.350 0.123 0.000 0.250 176 T C 1.464 176.135 174.700 -0.049 0.000 1.100 176 T CA 0.359 62.406 62.100 -0.089 0.000 1.038 176 T CB 0.608 69.448 68.868 -0.047 0.000 0.962 176 T HN 0.792 nan 8.240 nan 0.000 0.516 177 I N 2.478 122.995 120.570 -0.088 0.000 2.845 177 I HA 0.338 4.581 4.170 0.123 0.000 0.296 177 I C 0.839 176.926 176.117 -0.050 0.000 1.216 177 I CA 0.139 61.403 61.300 -0.059 0.000 1.438 177 I CB 0.166 38.122 38.000 -0.073 0.000 1.342 177 I HN 0.343 nan 8.210 nan 0.000 0.577 178 G N 5.879 114.648 108.800 -0.051 0.000 2.705 178 G HA2 0.465 4.499 3.960 0.123 0.000 0.299 178 G HA3 0.465 4.499 3.960 0.123 0.000 0.299 178 G C -1.799 173.007 174.900 -0.157 0.000 1.315 178 G CA -0.463 44.634 45.100 -0.005 0.000 1.045 178 G HN 0.562 nan 8.290 nan 0.000 0.517 179 Y N -0.382 119.949 120.300 0.051 0.000 2.446 179 Y HA 0.390 4.949 4.550 0.015 0.000 0.338 179 Y C -1.307 174.618 175.900 0.041 0.000 1.055 179 Y CA -2.078 56.050 58.100 0.045 0.000 1.101 179 Y CB 2.833 41.317 38.460 0.041 0.000 1.221 179 Y HN 0.304 nan 8.280 nan 0.000 0.460 180 P HA 0.005 nan 4.420 nan 0.000 0.249 180 P C 1.195 178.528 177.300 0.055 0.000 1.229 180 P CA 0.887 64.089 63.100 0.170 0.000 0.788 180 P CB 0.235 32.012 31.700 0.127 0.000 1.072 181 G N 1.705 110.498 108.800 -0.012 0.000 2.469 181 G HA2 -0.287 3.747 3.960 0.123 0.000 0.219 181 G HA3 -0.287 3.747 3.960 0.123 0.000 0.219 181 G C 1.646 176.464 174.900 -0.136 0.000 1.150 181 G CA 0.877 45.943 45.100 -0.058 0.000 0.763 181 G HN 0.361 nan 8.290 nan 0.000 0.561 182 A N -0.209 122.409 122.820 -0.336 0.000 2.239 182 A HA 0.390 4.783 4.320 0.123 0.000 0.209 182 A C 1.163 178.615 177.584 -0.219 0.000 1.171 182 A CA -0.028 51.753 52.037 -0.427 0.000 0.768 182 A CB -0.237 18.180 19.000 -0.972 0.000 0.790 182 A HN 0.347 nan 8.150 nan 0.000 0.478 183 L N -0.438 120.752 121.223 -0.054 0.000 2.456 183 L HA 0.109 4.523 4.340 0.123 0.000 0.272 183 L C -1.331 175.539 176.870 -0.000 0.000 1.189 183 L CA -1.539 53.345 54.840 0.073 0.000 0.846 183 L CB 0.470 42.597 42.059 0.113 0.000 1.111 183 L HN 0.052 nan 8.230 nan 0.000 0.475 184 P HA -0.129 nan 4.420 nan 0.000 0.217 184 P C 0.593 177.824 177.300 -0.114 0.000 1.148 184 P CA 1.216 64.285 63.100 -0.051 0.000 0.828 184 P CB 0.160 31.832 31.700 -0.045 0.000 0.783 185 N N -1.184 117.436 118.700 -0.133 0.000 2.322 185 N HA 0.166 4.979 4.740 0.123 0.000 0.194 185 N C 0.217 175.677 175.510 -0.084 0.000 1.126 185 N CA 0.141 53.040 53.050 -0.252 0.000 0.845 185 N CB 0.063 38.381 38.487 -0.283 0.000 0.976 185 N HN 0.064 nan 8.380 nan 0.000 0.475 186 A N 0.206 123.004 122.820 -0.036 0.000 2.350 186 A HA 0.642 5.036 4.320 0.123 0.000 0.324 186 A C -0.252 177.314 177.584 -0.029 0.000 1.118 186 A CA -0.600 51.439 52.037 0.004 0.000 0.783 186 A CB 1.035 20.048 19.000 0.021 0.000 1.236 186 A HN 0.124 nan 8.150 nan 0.000 0.457 187 I N 2.367 122.922 120.570 -0.025 0.000 2.322 187 I HA 0.347 4.591 4.170 0.123 0.000 0.292 187 I C 0.838 176.925 176.117 -0.050 0.000 1.060 187 I CA 0.100 61.363 61.300 -0.061 0.000 1.309 187 I CB 1.159 39.123 38.000 -0.061 0.000 1.415 187 I HN 0.687 nan 8.210 nan 0.000 0.492 188 A N 7.031 129.811 122.820 -0.067 0.000 2.366 188 A HA 0.580 4.974 4.320 0.123 0.000 0.272 188 A C -0.248 177.311 177.584 -0.041 0.000 1.135 188 A CA -0.327 51.681 52.037 -0.048 0.000 0.804 188 A CB 0.491 19.456 19.000 -0.058 0.000 1.064 188 A HN 0.485 nan 8.150 nan 0.000 0.499 189 V N 2.632 122.539 119.914 -0.013 0.000 2.384 189 V HA 0.578 4.772 4.120 0.123 0.000 0.287 189 V C 0.678 176.779 176.094 0.011 0.000 1.020 189 V CA -0.314 61.985 62.300 -0.002 0.000 0.850 189 V CB 1.006 32.840 31.823 0.017 0.000 0.987 189 V HN 1.135 nan 8.190 nan 0.000 0.436 190 A N 4.022 126.839 122.820 -0.005 0.000 2.302 190 A HA 0.874 5.267 4.320 0.123 0.000 0.285 190 A C 0.368 177.938 177.584 -0.024 0.000 1.105 190 A CA -0.147 51.886 52.037 -0.007 0.000 0.816 190 A CB 0.904 19.888 19.000 -0.026 0.000 1.067 190 A HN 1.278 nan 8.150 nan 0.000 0.489 191 A N 1.583 124.393 122.820 -0.018 0.000 2.274 191 A HA 0.620 5.013 4.320 0.123 0.000 0.309 191 A C -0.232 177.289 177.584 -0.106 0.000 1.226 191 A CA -0.389 51.633 52.037 -0.025 0.000 0.853 191 A CB 0.012 19.084 19.000 0.120 0.000 1.146 191 A HN 0.774 nan 8.150 nan 0.000 0.518 192 L N 2.074 123.226 121.223 -0.119 0.000 2.360 192 L HA 0.491 4.905 4.340 0.123 0.000 0.271 192 L C 0.643 177.568 176.870 0.092 0.000 1.057 192 L CA -0.567 54.218 54.840 -0.092 0.000 0.803 192 L CB 1.426 43.330 42.059 -0.259 0.000 1.207 192 L HN 0.926 nan 8.230 nan 0.000 0.445 193 E N 0.401 120.644 120.200 0.072 0.000 2.249 193 E HA 0.223 4.646 4.350 0.123 0.000 0.263 193 E C -0.775 175.761 176.600 -0.107 0.000 0.950 193 E CA -0.918 55.517 56.400 0.058 0.000 0.827 193 E CB 1.353 31.039 29.700 -0.024 0.000 1.220 193 E HN 0.346 nan 8.360 nan 0.000 0.411 194 N N 1.187 119.528 118.700 -0.598 0.000 3.303 194 N HA 0.155 4.968 4.740 0.123 0.000 0.304 194 N C -1.727 173.585 175.510 -0.330 0.000 1.302 194 N CA -0.099 52.479 53.050 -0.786 0.000 1.213 194 N CB -0.096 37.407 38.487 -1.640 0.000 1.481 194 N HN 0.352 nan 8.380 nan 0.000 0.546 195 V N 1.171 120.991 119.914 -0.156 0.000 2.888 195 V HA 0.363 4.557 4.120 0.123 0.000 0.309 195 V C -0.623 175.377 176.094 -0.158 0.000 1.114 195 V CA -1.027 61.181 62.300 -0.154 0.000 0.940 195 V CB 2.294 34.037 31.823 -0.134 0.000 1.021 195 V HN 0.195 nan 8.190 nan 0.000 0.426 196 Q N 3.101 122.786 119.800 -0.192 0.000 2.256 196 Q HA 0.611 5.024 4.340 0.123 0.000 0.257 196 Q C -0.793 175.117 176.000 -0.150 0.000 0.936 196 Q CA -0.293 55.386 55.803 -0.206 0.000 0.903 196 Q CB 2.509 31.113 28.738 -0.224 0.000 1.263 196 Q HN 0.794 nan 8.270 nan 0.000 0.440 197 Q N 1.455 121.174 119.800 -0.136 0.000 2.309 197 Q HA 0.236 4.649 4.340 0.123 0.000 0.273 197 Q C -0.991 174.946 176.000 -0.106 0.000 1.040 197 Q CA -0.216 55.512 55.803 -0.126 0.000 0.834 197 Q CB 1.083 29.729 28.738 -0.152 0.000 1.345 197 Q HN 0.775 nan 8.270 nan 0.000 0.414 198 N N 2.320 120.965 118.700 -0.092 0.000 2.708 198 N HA -0.286 4.528 4.740 0.123 0.000 0.249 198 N C 0.408 175.881 175.510 -0.061 0.000 1.097 198 N CA 0.664 53.670 53.050 -0.072 0.000 0.710 198 N CB -0.966 37.478 38.487 -0.072 0.000 1.032 198 N HN 1.042 nan 8.380 nan 0.000 0.551 199 G N -1.380 107.376 108.800 -0.073 0.000 2.159 199 G HA2 -0.335 3.699 3.960 0.123 0.000 0.256 199 G HA3 -0.335 3.699 3.960 0.123 0.000 0.256 199 G C 0.193 175.051 174.900 -0.071 0.000 0.977 199 G CA 1.102 46.161 45.100 -0.068 0.000 0.652 199 G HN 1.065 nan 8.290 nan 0.000 0.531 200 T N -3.011 111.495 114.554 -0.079 0.000 2.838 200 T HA 0.654 5.078 4.350 0.123 0.000 0.292 200 T C 0.146 174.783 174.700 -0.104 0.000 1.113 200 T CA -0.942 61.129 62.100 -0.049 0.000 1.008 200 T CB 1.732 70.623 68.868 0.038 0.000 1.259 200 T HN 0.408 nan 8.240 nan 0.000 0.520 201 Y N 0.768 121.075 120.300 0.011 0.000 2.652 201 Y HA 0.290 4.915 4.550 0.124 0.000 0.344 201 Y C 1.445 177.293 175.900 -0.087 0.000 1.254 201 Y CA 0.010 58.086 58.100 -0.041 0.000 1.480 201 Y CB 0.500 38.926 38.460 -0.056 0.000 1.345 201 Y HN 0.561 nan 8.280 nan 0.000 0.617 202 R N 1.614 122.143 120.500 0.050 0.000 2.346 202 R HA 0.482 4.896 4.340 0.123 0.000 0.311 202 R C -1.426 174.827 176.300 -0.077 0.000 0.983 202 R CA -0.685 55.379 56.100 -0.060 0.000 0.880 202 R CB 0.760 30.991 30.300 -0.115 0.000 1.100 202 R HN 0.532 nan 8.270 nan 0.000 0.453 203 V N 4.025 123.868 119.914 -0.119 0.000 2.585 203 V HA 0.111 4.305 4.120 0.123 0.000 0.296 203 V C 0.745 176.726 176.094 -0.189 0.000 1.035 203 V CA -0.134 62.080 62.300 -0.143 0.000 1.084 203 V CB 0.917 32.661 31.823 -0.131 0.000 0.953 203 V HN 0.946 nan 8.190 nan 0.000 0.483 204 A N 3.523 126.184 122.820 -0.265 0.000 2.462 204 A HA 0.159 4.553 4.320 0.123 0.000 0.243 204 A C 1.135 178.505 177.584 -0.357 0.000 1.076 204 A CA -0.312 51.484 52.037 -0.400 0.000 0.773 204 A CB -0.042 18.458 19.000 -0.833 0.000 1.010 204 A HN 0.910 nan 8.150 nan 0.000 0.493 205 D N 0.468 120.771 120.400 -0.161 0.000 2.149 205 D HA -0.205 4.509 4.640 0.123 0.000 0.198 205 D C 1.519 177.910 176.300 0.151 0.000 0.990 205 D CA 2.501 56.570 54.000 0.115 0.000 0.839 205 D CB -0.369 40.592 40.800 0.268 0.000 0.948 205 D HN 0.869 nan 8.370 nan 0.000 0.460 206 Y N 0.152 120.554 120.300 0.170 0.000 2.421 206 Y HA 0.153 4.774 4.550 0.119 0.000 0.292 206 Y C 1.125 177.089 175.900 0.106 0.000 1.136 206 Y CA -0.128 58.047 58.100 0.126 0.000 1.255 206 Y CB -0.866 37.648 38.460 0.091 0.000 0.991 206 Y HN -0.271 nan 8.280 nan 0.000 0.552 207 S N 1.431 117.067 115.700 -0.107 0.000 2.533 207 S HA 0.154 4.698 4.470 0.123 0.000 0.282 207 S C 0.273 174.926 174.600 0.087 0.000 1.304 207 S CA -0.460 57.761 58.200 0.035 0.000 1.063 207 S CB 0.017 63.145 63.200 -0.120 0.000 0.881 207 S HN 0.469 nan 8.310 nan 0.000 0.493 208 S N 3.682 119.442 115.700 0.101 0.000 2.562 208 S HA 0.303 4.846 4.470 0.123 0.000 0.281 208 S C 0.135 174.760 174.600 0.041 0.000 1.333 208 S CA -0.381 57.856 58.200 0.062 0.000 1.052 208 S CB 0.353 63.578 63.200 0.041 0.000 0.884 208 S HN 0.620 nan 8.310 nan 0.000 0.506 209 R N 1.126 121.645 120.500 0.032 0.000 2.540 209 R HA 0.606 5.019 4.340 0.123 0.000 0.287 209 R C 0.989 177.251 176.300 -0.063 0.000 0.980 209 R CA -0.103 56.038 56.100 0.067 0.000 0.966 209 R CB 0.768 31.180 30.300 0.186 0.000 1.106 209 R HN 0.728 nan 8.270 nan 0.000 0.480 210 G N 0.835 109.645 108.800 0.017 0.000 2.514 210 G HA2 0.146 4.180 3.960 0.123 0.000 0.245 210 G HA3 0.146 4.180 3.960 0.123 0.000 0.245 210 G C -0.985 173.707 174.900 -0.347 0.000 1.488 210 G CA 0.009 45.051 45.100 -0.098 0.000 1.063 210 G HN 0.448 nan 8.290 nan 0.000 0.557 211 Y N -1.319 118.962 120.300 -0.033 0.000 2.393 211 Y HA 0.405 5.016 4.550 0.103 0.000 0.341 211 Y C 1.377 177.172 175.900 -0.175 0.000 0.988 211 Y CA -0.696 57.309 58.100 -0.157 0.000 1.078 211 Y CB 2.147 40.562 38.460 -0.075 0.000 1.203 211 Y HN 0.235 nan 8.280 nan 0.000 0.453 212 I N 0.348 120.799 120.570 -0.197 0.000 2.208 212 I HA -0.339 3.905 4.170 0.123 0.000 0.245 212 I C 2.375 178.520 176.117 0.046 0.000 1.097 212 I CA 1.743 62.989 61.300 -0.090 0.000 1.363 212 I CB -0.213 37.707 38.000 -0.133 0.000 1.051 212 I HN 0.680 nan 8.210 nan 0.000 0.413 213 S N 0.021 115.751 115.700 0.050 0.000 2.383 213 S HA -0.198 4.345 4.470 0.123 0.000 0.229 213 S C 1.843 176.468 174.600 0.042 0.000 1.030 213 S CA 2.216 60.437 58.200 0.036 0.000 1.002 213 S CB -0.316 62.890 63.200 0.010 0.000 0.829 213 S HN 0.653 nan 8.310 nan 0.000 0.467 214 T N -1.692 112.902 114.554 0.066 0.000 3.044 214 T HA 0.683 5.107 4.350 0.123 0.000 0.260 214 T C 0.088 174.838 174.700 0.084 0.000 1.019 214 T CA 0.170 62.307 62.100 0.063 0.000 0.921 214 T CB 0.503 69.403 68.868 0.053 0.000 1.053 214 T HN 0.343 nan 8.240 nan 0.000 0.533 215 A N 0.044 122.928 122.820 0.106 0.000 2.301 215 A HA 0.783 5.176 4.320 0.123 0.000 0.312 215 A C 1.279 178.880 177.584 0.028 0.000 1.182 215 A CA -0.025 52.070 52.037 0.097 0.000 0.826 215 A CB 0.273 19.382 19.000 0.182 0.000 1.134 215 A HN 1.129 nan 8.150 nan 0.000 0.501 216 G N 1.623 110.377 108.800 -0.076 0.000 2.421 216 G HA2 -0.175 3.859 3.960 0.123 0.000 0.188 216 G HA3 -0.175 3.859 3.960 0.123 0.000 0.188 216 G C 0.337 175.125 174.900 -0.187 0.000 1.001 216 G CA 0.672 45.680 45.100 -0.153 0.000 0.693 216 G HN 0.917 nan 8.290 nan 0.000 0.479 217 D N -0.007 120.323 120.400 -0.117 0.000 2.339 217 D HA 0.154 4.868 4.640 0.123 0.000 0.217 217 D C 0.972 177.260 176.300 -0.020 0.000 1.050 217 D CA -0.182 53.797 54.000 -0.034 0.000 0.856 217 D CB -0.515 40.294 40.800 0.015 0.000 0.922 217 D HN 0.631 nan 8.370 nan 0.000 0.518 218 Y N -0.766 119.371 120.300 -0.272 0.000 3.491 218 Y HA -0.230 4.394 4.550 0.124 0.000 0.215 218 Y C -0.554 175.225 175.900 -0.202 0.000 1.219 218 Y CA 0.197 57.854 58.100 -0.739 0.000 1.485 218 Y CB -1.801 36.206 38.460 -0.755 0.000 1.450 218 Y HN -0.027 nan 8.280 nan 0.000 0.603 219 V N 1.645 121.677 119.914 0.197 0.000 2.623 219 V HA 0.381 4.575 4.120 0.123 0.000 0.304 219 V C 0.121 176.374 176.094 0.265 0.000 1.054 219 V CA -1.193 61.261 62.300 0.257 0.000 0.882 219 V CB 2.113 34.012 31.823 0.127 0.000 1.002 219 V HN 0.020 nan 8.190 nan 0.000 0.424 220 I N 4.368 125.077 120.570 0.231 0.000 2.337 220 I HA 0.369 4.613 4.170 0.123 0.000 0.291 220 I C 0.269 176.420 176.117 0.057 0.000 1.046 220 I CA 0.033 61.403 61.300 0.116 0.000 1.324 220 I CB 1.090 39.095 38.000 0.008 0.000 1.409 220 I HN 0.726 nan 8.210 nan 0.000 0.494 221 Q N 3.560 123.393 119.800 0.055 0.000 2.252 221 Q HA 0.340 4.754 4.340 0.123 0.000 0.256 221 Q C -0.092 175.918 176.000 0.017 0.000 1.020 221 Q CA -0.759 55.061 55.803 0.028 0.000 0.913 221 Q CB 1.052 29.806 28.738 0.027 0.000 1.286 221 Q HN 0.479 nan 8.270 nan 0.000 0.480 222 E N -0.267 119.939 120.200 0.009 0.000 2.465 222 E HA 0.155 4.578 4.350 0.123 0.000 0.260 222 E C 0.210 176.814 176.600 0.007 0.000 0.980 222 E CA 1.087 57.495 56.400 0.014 0.000 0.927 222 E CB -0.159 29.566 29.700 0.041 0.000 0.934 222 E HN 0.721 nan 8.360 nan 0.000 0.459 223 G N 3.886 112.693 108.800 0.011 0.000 2.175 223 G HA2 -0.204 3.830 3.960 0.123 0.000 0.244 223 G HA3 -0.204 3.830 3.960 0.123 0.000 0.244 223 G C -0.401 174.608 174.900 0.182 0.000 0.982 223 G CA 0.117 45.302 45.100 0.141 0.000 0.641 223 G HN 0.633 nan 8.290 nan 0.000 0.527 224 D N 1.135 121.588 120.400 0.088 0.000 2.210 224 D HA 0.506 5.219 4.640 0.123 0.000 0.249 224 D C 1.174 177.487 176.300 0.021 0.000 1.078 224 D CA -0.454 53.598 54.000 0.086 0.000 0.875 224 D CB 0.998 41.847 40.800 0.083 0.000 1.175 224 D HN 0.127 nan 8.370 nan 0.000 0.440 225 I N 1.667 122.258 120.570 0.035 0.000 2.779 225 I HA 0.021 4.265 4.170 0.123 0.000 0.285 225 I C 1.449 177.525 176.117 -0.069 0.000 1.134 225 I CA 0.520 61.814 61.300 -0.010 0.000 1.398 225 I CB 1.008 39.019 38.000 0.017 0.000 1.404 225 I HN 0.592 nan 8.210 nan 0.000 0.587 226 E N 3.875 123.990 120.200 -0.142 0.000 2.870 226 E HA 0.238 4.662 4.350 0.123 0.000 0.185 226 E C -0.261 176.190 176.600 -0.248 0.000 1.084 226 E CA 0.002 56.193 56.400 -0.350 0.000 1.246 226 E CB 0.811 30.293 29.700 -0.363 0.000 1.382 226 E HN 0.380 nan 8.360 nan 0.000 0.492 227 I N 1.616 122.114 120.570 -0.120 0.000 2.493 227 I HA 0.366 4.609 4.170 0.123 0.000 0.298 227 I C -0.263 175.857 176.117 0.004 0.000 0.998 227 I CA -0.573 60.711 61.300 -0.026 0.000 1.137 227 I CB 1.631 39.620 38.000 -0.019 0.000 1.310 227 I HN 0.027 nan 8.210 nan 0.000 0.445 228 S N 3.322 119.044 115.700 0.037 0.000 2.565 228 S HA 0.910 5.453 4.470 0.123 0.000 0.290 228 S C -0.153 174.393 174.600 -0.089 0.000 1.150 228 S CA -0.516 57.660 58.200 -0.039 0.000 1.058 228 S CB 2.185 65.343 63.200 -0.070 0.000 1.032 228 S HN 0.846 nan 8.310 nan 0.000 0.510 229 A N 2.508 125.194 122.820 -0.224 0.000 2.610 229 A HA 0.784 5.178 4.320 0.123 0.000 0.291 229 A C -3.279 174.008 177.584 -0.494 0.000 1.086 229 A CA -1.790 50.032 52.037 -0.358 0.000 0.677 229 A CB 0.604 19.547 19.000 -0.095 0.000 1.278 229 A HN 0.495 nan 8.150 nan 0.000 0.414 230 P HA 0.218 nan 4.420 nan 0.000 0.261 230 P C 0.718 177.772 177.300 -0.409 0.000 1.183 230 P CA 1.207 63.847 63.100 -0.767 0.000 0.761 230 P CB 0.757 31.548 31.700 -1.515 0.000 0.785 231 G N 1.567 110.355 108.800 -0.019 0.000 2.663 231 G HA2 0.036 4.070 3.960 0.123 0.000 0.200 231 G HA3 0.036 4.070 3.960 0.123 0.000 0.200 231 G C 0.033 175.123 174.900 0.316 0.000 1.114 231 G CA 0.115 45.313 45.100 0.163 0.000 0.861 231 G HN 0.445 nan 8.290 nan 0.000 0.702 232 S N 0.812 116.767 115.700 0.425 0.000 2.499 232 S HA 0.481 5.024 4.470 0.123 0.000 0.279 232 S C 0.692 175.586 174.600 0.490 0.000 1.219 232 S CA 0.274 58.732 58.200 0.430 0.000 1.062 232 S CB 1.385 64.804 63.200 0.364 0.000 0.978 232 S HN 0.721 nan 8.310 nan 0.000 0.489 233 S N 1.870 117.780 115.700 0.351 0.000 3.697 233 S HA -0.129 4.414 4.470 0.123 0.000 0.388 233 S C -0.364 174.523 174.600 0.478 0.000 0.941 233 S CA -0.063 58.344 58.200 0.345 0.000 1.247 233 S CB -1.202 62.155 63.200 0.262 0.000 0.904 233 S HN 0.573 nan 8.310 nan 0.000 0.518 234 V N 4.595 124.736 119.914 0.378 0.000 2.350 234 V HA 0.407 4.601 4.120 0.123 0.000 0.276 234 V C 0.075 176.419 176.094 0.416 0.000 1.028 234 V CA -0.669 61.837 62.300 0.344 0.000 0.860 234 V CB 1.146 33.157 31.823 0.314 0.000 0.990 234 V HN 0.579 nan 8.190 nan 0.000 0.453 235 Y N 4.457 124.865 120.300 0.181 0.000 2.359 235 Y HA 0.582 5.206 4.550 0.123 0.000 0.334 235 Y C 0.474 176.358 175.900 -0.027 0.000 1.058 235 Y CA 0.681 58.861 58.100 0.133 0.000 1.244 235 Y CB 1.235 39.740 38.460 0.075 0.000 1.187 235 Y HN 0.705 nan 8.280 nan 0.000 0.510 236 S N 2.335 117.774 115.700 -0.435 0.000 2.672 236 S HA 0.460 5.004 4.470 0.123 0.000 0.271 236 S C -1.047 173.383 174.600 -0.282 0.000 1.171 236 S CA -0.421 57.438 58.200 -0.569 0.000 0.817 236 S CB 0.485 63.040 63.200 -1.075 0.000 1.150 236 S HN 0.806 nan 8.310 nan 0.000 0.478 237 T N 0.518 114.944 114.554 -0.213 0.000 2.903 237 T HA 0.333 4.756 4.350 0.123 0.000 0.314 237 T C -0.353 174.409 174.700 0.104 0.000 1.078 237 T CA -0.209 61.736 62.100 -0.258 0.000 1.114 237 T CB 0.291 68.783 68.868 -0.627 0.000 0.987 237 T HN 0.537 nan 8.240 nan 0.000 0.548 238 W N 2.668 123.876 121.300 -0.152 0.000 2.975 238 W HA 0.319 5.052 4.660 0.121 0.000 0.342 238 W C 0.542 177.085 176.519 0.040 0.000 1.168 238 W CA -1.440 55.912 57.345 0.011 0.000 1.141 238 W CB 1.737 31.188 29.460 -0.015 0.000 1.445 238 W HN 0.888 nan 8.180 nan 0.000 0.560 239 Y N 0.741 120.773 120.300 -0.446 0.000 2.439 239 Y HA -0.103 4.521 4.550 0.123 0.000 0.292 239 Y C 1.426 177.254 175.900 -0.120 0.000 1.130 239 Y CA 1.896 59.811 58.100 -0.308 0.000 1.254 239 Y CB -0.363 37.823 38.460 -0.457 0.000 1.000 239 Y HN 0.240 nan 8.280 nan 0.000 0.554 240 N N 0.529 118.812 118.700 -0.695 0.000 2.275 240 N HA 0.378 5.191 4.740 0.123 0.000 0.236 240 N C 0.344 175.718 175.510 -0.226 0.000 1.154 240 N CA 0.423 53.195 53.050 -0.464 0.000 0.866 240 N CB 0.517 38.608 38.487 -0.660 0.000 1.093 240 N HN 0.625 nan 8.380 nan 0.000 0.515 241 G N -1.466 107.240 108.800 -0.156 0.000 2.612 241 G HA2 0.415 4.449 3.960 0.123 0.000 0.686 241 G HA3 0.415 4.449 3.960 0.123 0.000 0.686 241 G C 0.238 175.028 174.900 -0.183 0.000 1.274 241 G CA -0.177 44.781 45.100 -0.236 0.000 0.849 241 G HN 1.033 nan 8.290 nan 0.000 0.595 242 G N -0.426 108.161 108.800 -0.355 0.000 2.581 242 G HA2 0.177 4.211 3.960 0.123 0.000 0.291 242 G HA3 0.177 4.211 3.960 0.123 0.000 0.291 242 G C 0.034 174.541 174.900 -0.655 0.000 1.277 242 G CA 1.449 46.276 45.100 -0.455 0.000 0.959 242 G HN 2.039 nan 8.290 nan 0.000 0.554 243 Y N -0.528 119.818 120.300 0.076 0.000 2.615 243 Y HA 0.721 5.345 4.550 0.122 0.000 0.341 243 Y C 0.341 176.114 175.900 -0.212 0.000 1.089 243 Y CA -0.599 57.412 58.100 -0.149 0.000 1.049 243 Y CB 2.329 40.437 38.460 -0.588 0.000 1.296 243 Y HN 0.905 nan 8.280 nan 0.000 0.470 244 N N -1.155 117.455 118.700 -0.149 0.000 2.927 244 N HA 0.498 5.311 4.740 0.123 0.000 0.248 244 N C -1.945 173.579 175.510 0.023 0.000 1.443 244 N CA -0.577 52.298 53.050 -0.291 0.000 0.870 244 N CB 2.344 40.099 38.487 -1.219 0.000 1.444 244 N HN 0.578 nan 8.380 nan 0.000 0.519 245 T N 1.593 116.159 114.554 0.020 0.000 2.786 245 T HA 0.713 5.136 4.350 0.123 0.000 0.283 245 T C -0.161 174.525 174.700 -0.023 0.000 0.992 245 T CA -0.437 61.761 62.100 0.162 0.000 0.954 245 T CB -0.061 68.933 68.868 0.209 0.000 0.934 245 T HN 0.451 nan 8.240 nan 0.000 0.440 246 I N -0.761 119.773 120.570 -0.061 0.000 3.174 246 I HA 0.900 5.144 4.170 0.123 0.000 0.313 246 I C -0.695 175.421 176.117 -0.003 0.000 1.155 246 I CA -1.052 60.176 61.300 -0.120 0.000 0.977 246 I CB 2.492 40.346 38.000 -0.244 0.000 1.248 246 I HN 0.358 nan 8.210 nan 0.000 0.453 247 S N 0.317 116.010 115.700 -0.011 0.000 2.570 247 S HA 0.997 5.541 4.470 0.123 0.000 0.286 247 S C -0.285 174.257 174.600 -0.096 0.000 1.099 247 S CA -0.274 57.940 58.200 0.024 0.000 0.913 247 S CB 1.842 65.055 63.200 0.022 0.000 1.085 247 S HN 1.365 nan 8.310 nan 0.000 0.480 248 G N 0.353 109.138 108.800 -0.024 0.000 2.352 248 G HA2 0.249 4.282 3.960 0.123 0.000 0.302 248 G HA3 0.249 4.282 3.960 0.123 0.000 0.302 248 G C 0.377 175.402 174.900 0.209 0.000 1.370 248 G CA 0.023 45.071 45.100 -0.086 0.000 0.918 248 G HN 0.802 nan 8.290 nan 0.000 0.610 249 T N -1.773 112.939 114.554 0.263 0.000 2.977 249 T HA -0.042 4.382 4.350 0.123 0.000 0.271 249 T C 2.317 177.102 174.700 0.142 0.000 1.105 249 T CA 2.398 64.619 62.100 0.203 0.000 1.116 249 T CB -0.202 68.773 68.868 0.179 0.000 0.878 249 T HN 0.581 nan 8.240 nan 0.000 0.509 250 S N 1.365 117.146 115.700 0.135 0.000 2.400 250 S HA -0.014 4.530 4.470 0.123 0.000 0.232 250 S C 1.793 176.433 174.600 0.067 0.000 1.025 250 S CA 1.473 59.743 58.200 0.116 0.000 0.993 250 S CB -0.388 62.921 63.200 0.181 0.000 0.808 250 S HN 0.393 nan 8.310 nan 0.000 0.478 251 M N 0.775 120.440 119.600 0.108 0.000 2.334 251 M HA 0.275 4.828 4.480 0.123 0.000 0.266 251 M C 2.163 178.602 176.300 0.233 0.000 1.082 251 M CA 0.694 56.093 55.300 0.164 0.000 1.141 251 M CB -0.744 31.981 32.600 0.208 0.000 1.380 251 M HN 0.285 nan 8.290 nan 0.000 0.440 252 A N -0.624 122.302 122.820 0.177 0.000 1.898 252 A HA -0.116 4.277 4.320 0.123 0.000 0.216 252 A C 2.264 179.937 177.584 0.149 0.000 1.181 252 A CA 2.099 54.217 52.037 0.135 0.000 0.620 252 A CB -1.209 17.822 19.000 0.051 0.000 0.819 252 A HN 0.429 nan 8.150 nan 0.000 0.442 253 T N 0.882 115.500 114.554 0.107 0.000 2.665 253 T HA -0.104 4.319 4.350 0.123 0.000 0.268 253 T C -0.302 174.435 174.700 0.062 0.000 1.035 253 T CA 1.876 64.020 62.100 0.074 0.000 1.151 253 T CB -1.094 67.812 68.868 0.064 0.000 0.862 253 T HN 0.507 nan 8.240 nan 0.000 0.438 254 P HA -0.031 nan 4.420 nan 0.000 0.225 254 P C 0.711 177.988 177.300 -0.039 0.000 1.156 254 P CA 1.188 64.276 63.100 -0.020 0.000 0.787 254 P CB -0.143 31.515 31.700 -0.070 0.000 0.802 255 H N -0.272 118.789 119.070 -0.014 0.000 2.352 255 H HA -0.087 4.542 4.556 0.121 0.000 0.299 255 H C 2.014 177.344 175.328 0.003 0.000 1.097 255 H CA 1.573 57.616 56.048 -0.009 0.000 1.311 255 H CB -0.908 28.839 29.762 -0.025 0.000 1.377 255 H HN -0.100 nan 8.280 nan 0.000 0.504 256 V N -0.342 119.647 119.914 0.126 0.000 2.323 256 V HA -0.207 3.987 4.120 0.123 0.000 0.244 256 V C 2.252 178.359 176.094 0.021 0.000 1.041 256 V CA 1.843 64.179 62.300 0.062 0.000 1.025 256 V CB -0.444 31.404 31.823 0.043 0.000 0.656 256 V HN 0.397 nan 8.190 nan 0.000 0.451 257 S N 0.948 116.657 115.700 0.015 0.000 2.370 257 S HA -0.154 4.390 4.470 0.123 0.000 0.226 257 S C 2.090 176.688 174.600 -0.004 0.000 1.033 257 S CA 1.497 59.696 58.200 -0.002 0.000 1.011 257 S CB -0.776 62.419 63.200 -0.009 0.000 0.852 257 S HN 0.686 nan 8.310 nan 0.000 0.457 258 G N 1.725 110.522 108.800 -0.005 0.000 2.418 258 G HA2 -0.155 3.879 3.960 0.123 0.000 0.217 258 G HA3 -0.155 3.879 3.960 0.123 0.000 0.217 258 G C 1.385 176.291 174.900 0.009 0.000 1.158 258 G CA 0.862 45.961 45.100 -0.002 0.000 0.771 258 G HN 0.411 nan 8.290 nan 0.000 0.545 259 L N 1.510 122.736 121.223 0.006 0.000 2.012 259 L HA 0.069 4.483 4.340 0.123 0.000 0.210 259 L C 3.063 179.915 176.870 -0.030 0.000 1.073 259 L CA 2.255 57.079 54.840 -0.027 0.000 0.748 259 L CB -0.775 41.263 42.059 -0.034 0.000 0.891 259 L HN 0.241 nan 8.230 nan 0.000 0.431 260 A N -0.565 122.239 122.820 -0.026 0.000 1.908 260 A HA -0.137 4.256 4.320 0.123 0.000 0.218 260 A C 2.449 180.052 177.584 0.033 0.000 1.181 260 A CA 1.944 53.954 52.037 -0.045 0.000 0.627 260 A CB -1.183 17.774 19.000 -0.071 0.000 0.818 260 A HN 0.599 nan 8.150 nan 0.000 0.445 261 A N -0.329 122.528 122.820 0.061 0.000 1.930 261 A HA -0.148 4.246 4.320 0.123 0.000 0.217 261 A C 2.128 179.767 177.584 0.091 0.000 1.175 261 A CA 1.948 54.048 52.037 0.106 0.000 0.627 261 A CB -0.433 18.591 19.000 0.040 0.000 0.815 261 A HN 0.572 nan 8.150 nan 0.000 0.443 262 K N -0.206 120.221 120.400 0.044 0.000 2.057 262 K HA -0.095 4.299 4.320 0.123 0.000 0.207 262 K C 1.800 178.420 176.600 0.033 0.000 1.049 262 K CA 1.652 57.956 56.287 0.029 0.000 0.931 262 K CB -0.313 32.183 32.500 -0.008 0.000 0.714 262 K HN 0.500 nan 8.250 nan 0.000 0.440 263 I N -0.356 120.226 120.570 0.019 0.000 2.252 263 I HA -0.262 3.982 4.170 0.123 0.000 0.245 263 I C 2.209 178.387 176.117 0.103 0.000 1.102 263 I CA 0.800 62.109 61.300 0.015 0.000 1.385 263 I CB -0.343 37.630 38.000 -0.045 0.000 1.064 263 I HN 0.394 nan 8.210 nan 0.000 0.414 264 W N 1.635 122.904 121.300 -0.052 0.000 2.374 264 W HA -0.109 4.626 4.660 0.126 0.000 0.288 264 W C 2.594 179.085 176.519 -0.048 0.000 1.218 264 W CA 1.444 58.757 57.345 -0.053 0.000 1.245 264 W CB -0.427 28.992 29.460 -0.067 0.000 1.126 264 W HN 0.116 nan 8.180 nan 0.000 0.545 265 A N -0.307 122.619 122.820 0.177 0.000 1.968 265 A HA -0.154 4.240 4.320 0.123 0.000 0.217 265 A C 1.872 179.487 177.584 0.051 0.000 1.169 265 A CA 1.397 53.468 52.037 0.057 0.000 0.638 265 A CB -0.559 18.458 19.000 0.027 0.000 0.812 265 A HN 0.328 nan 8.150 nan 0.000 0.446 266 E N 0.027 120.263 120.200 0.061 0.000 2.150 266 E HA -0.131 4.293 4.350 0.123 0.000 0.193 266 E C -0.207 176.423 176.600 0.049 0.000 0.985 266 E CA 1.091 57.515 56.400 0.040 0.000 0.814 266 E CB -0.165 29.549 29.700 0.024 0.000 0.752 266 E HN 0.788 nan 8.360 nan 0.000 0.466 267 N N 0.772 119.525 118.700 0.089 0.000 2.723 267 N HA 0.093 4.906 4.740 0.123 0.000 0.290 267 N C -2.327 173.289 175.510 0.178 0.000 1.882 267 N CA -0.814 52.297 53.050 0.102 0.000 0.851 267 N CB 1.264 39.798 38.487 0.079 0.000 1.234 267 N HN -0.001 nan 8.380 nan 0.000 0.491 268 P HA -0.069 nan 4.420 nan 0.000 0.245 268 P C 0.846 178.173 177.300 0.044 0.000 1.212 268 P CA 0.763 63.889 63.100 0.043 0.000 0.774 268 P CB 0.272 31.936 31.700 -0.059 0.000 0.999 269 S N -1.205 114.547 115.700 0.086 0.000 2.593 269 S HA 0.077 4.621 4.470 0.123 0.000 0.217 269 S C 0.877 175.566 174.600 0.149 0.000 0.966 269 S CA -0.325 57.922 58.200 0.079 0.000 0.914 269 S CB -1.023 62.205 63.200 0.047 0.000 0.776 269 S HN 0.023 nan 8.310 nan 0.000 0.523 270 L N 3.454 124.826 121.223 0.248 0.000 2.456 270 L HA 0.211 4.625 4.340 0.123 0.000 0.272 270 L C 1.083 178.139 176.870 0.310 0.000 1.189 270 L CA -0.458 54.509 54.840 0.211 0.000 0.846 270 L CB 0.414 42.533 42.059 0.101 0.000 1.111 270 L HN 0.383 nan 8.230 nan 0.000 0.475 271 S N 1.369 117.150 115.700 0.135 0.000 2.608 271 S HA 0.026 4.570 4.470 0.123 0.000 0.261 271 S C 1.131 175.722 174.600 -0.015 0.000 1.314 271 S CA -0.284 57.983 58.200 0.112 0.000 0.992 271 S CB 0.723 63.945 63.200 0.036 0.000 0.935 271 S HN 0.759 nan 8.310 nan 0.000 0.564 272 N N 1.260 119.921 118.700 -0.065 0.000 2.149 272 N HA -0.194 4.620 4.740 0.123 0.000 0.188 272 N C 1.606 176.981 175.510 -0.225 0.000 1.019 272 N CA 2.242 55.096 53.050 -0.328 0.000 0.857 272 N CB -2.017 36.223 38.487 -0.411 0.000 0.997 272 N HN 0.853 nan 8.380 nan 0.000 0.426 273 T N -1.908 112.605 114.554 -0.069 0.000 2.777 273 T HA -0.120 4.304 4.350 0.123 0.000 0.266 273 T C 1.932 176.620 174.700 -0.019 0.000 1.040 273 T CA 1.183 63.324 62.100 0.068 0.000 1.141 273 T CB -0.515 68.431 68.868 0.130 0.000 0.868 273 T HN 0.253 nan 8.240 nan 0.000 0.444 274 Q N 0.369 120.138 119.800 -0.053 0.000 2.079 274 Q HA 0.066 4.480 4.340 0.123 0.000 0.200 274 Q C 2.338 178.257 176.000 -0.134 0.000 0.974 274 Q CA 1.187 56.953 55.803 -0.062 0.000 0.840 274 Q CB -0.375 28.341 28.738 -0.035 0.000 0.898 274 Q HN 0.403 nan 8.270 nan 0.000 0.430 275 L N 1.075 122.133 121.223 -0.275 0.000 2.042 275 L HA -0.204 4.209 4.340 0.123 0.000 0.210 275 L C 2.305 179.012 176.870 -0.271 0.000 1.076 275 L CA 1.815 56.410 54.840 -0.410 0.000 0.749 275 L CB -0.396 41.116 42.059 -0.911 0.000 0.893 275 L HN 0.055 nan 8.230 nan 0.000 0.432 276 R N -1.216 119.163 120.500 -0.202 0.000 2.096 276 R HA -0.161 4.253 4.340 0.123 0.000 0.235 276 R C 2.495 178.764 176.300 -0.052 0.000 1.127 276 R CA 1.445 57.481 56.100 -0.106 0.000 0.968 276 R CB -0.349 29.930 30.300 -0.035 0.000 0.861 276 R HN 0.541 nan 8.270 nan 0.000 0.440 277 S N 0.661 116.341 115.700 -0.033 0.000 2.383 277 S HA -0.152 4.392 4.470 0.123 0.000 0.227 277 S C 1.834 176.429 174.600 -0.007 0.000 1.026 277 S CA 1.364 59.569 58.200 0.009 0.000 0.981 277 S CB -0.399 62.808 63.200 0.012 0.000 0.818 277 S HN 0.463 nan 8.310 nan 0.000 0.472 278 N N 1.359 120.029 118.700 -0.050 0.000 2.043 278 N HA -0.143 4.670 4.740 0.123 0.000 0.193 278 N C 1.901 177.386 175.510 -0.041 0.000 1.037 278 N CA 1.846 54.864 53.050 -0.053 0.000 0.851 278 N CB -0.834 37.605 38.487 -0.081 0.000 1.027 278 N HN 0.446 nan 8.380 nan 0.000 0.422 279 L N 1.710 122.896 121.223 -0.062 0.000 2.042 279 L HA -0.159 4.254 4.340 0.123 0.000 0.210 279 L C 2.522 179.395 176.870 0.005 0.000 1.076 279 L CA 1.684 56.495 54.840 -0.049 0.000 0.749 279 L CB -0.717 41.291 42.059 -0.085 0.000 0.893 279 L HN 0.284 nan 8.230 nan 0.000 0.432 280 Q N -0.975 118.849 119.800 0.039 0.000 2.084 280 Q HA -0.206 4.208 4.340 0.123 0.000 0.202 280 Q C 2.087 178.227 176.000 0.232 0.000 0.978 280 Q CA 1.650 57.569 55.803 0.194 0.000 0.844 280 Q CB -0.142 28.771 28.738 0.291 0.000 0.898 280 Q HN 0.532 nan 8.270 nan 0.000 0.426 281 E N 0.282 120.543 120.200 0.101 0.000 2.106 281 E HA -0.122 4.302 4.350 0.123 0.000 0.192 281 E C 2.015 178.626 176.600 0.018 0.000 0.984 281 E CA 0.604 57.024 56.400 0.033 0.000 0.806 281 E CB -0.022 29.673 29.700 -0.009 0.000 0.750 281 E HN 0.228 nan 8.360 nan 0.000 0.458 282 R N 0.632 121.137 120.500 0.008 0.000 2.083 282 R HA -0.098 4.316 4.340 0.123 0.000 0.237 282 R C 2.246 178.556 176.300 0.017 0.000 1.137 282 R CA 1.354 57.443 56.100 -0.018 0.000 0.951 282 R CB -0.899 29.371 30.300 -0.050 0.000 0.851 282 R HN 0.165 nan 8.270 nan 0.000 0.434 283 A N 1.360 124.228 122.820 0.080 0.000 1.902 283 A HA -0.199 4.195 4.320 0.123 0.000 0.217 283 A C 2.206 179.906 177.584 0.193 0.000 1.181 283 A CA 1.763 53.892 52.037 0.153 0.000 0.623 283 A CB -0.443 18.681 19.000 0.207 0.000 0.818 283 A HN 0.324 nan 8.150 nan 0.000 0.443 284 K N 0.505 121.026 120.400 0.201 0.000 2.152 284 K HA -0.161 4.232 4.320 0.123 0.000 0.206 284 K C 1.992 178.618 176.600 0.044 0.000 1.048 284 K CA 1.806 58.170 56.287 0.129 0.000 0.933 284 K CB -0.208 32.211 32.500 -0.135 0.000 0.721 284 K HN 0.590 nan 8.250 nan 0.000 0.447 285 S N -0.512 115.197 115.700 0.016 0.000 2.555 285 S HA 0.012 4.556 4.470 0.123 0.000 0.230 285 S C 0.451 175.064 174.600 0.021 0.000 0.978 285 S CA 0.084 58.281 58.200 -0.006 0.000 0.934 285 S CB 0.356 63.539 63.200 -0.028 0.000 0.766 285 S HN 0.024 nan 8.310 nan 0.000 0.533 286 V N 2.623 122.573 119.914 0.060 0.000 2.315 286 V HA 0.320 4.514 4.120 0.123 0.000 0.265 286 V C -0.654 175.531 176.094 0.153 0.000 1.019 286 V CA -0.956 61.400 62.300 0.092 0.000 0.824 286 V CB 0.679 32.541 31.823 0.066 0.000 1.072 286 V HN 0.259 nan 8.190 nan 0.000 0.448 287 D N 3.616 124.090 120.400 0.124 0.000 2.417 287 D HA 0.139 4.853 4.640 0.123 0.000 0.250 287 D C -0.047 176.324 176.300 0.118 0.000 1.166 287 D CA -0.020 54.057 54.000 0.128 0.000 0.881 287 D CB 0.814 41.673 40.800 0.098 0.000 1.164 287 D HN 0.187 nan 8.370 nan 0.000 0.467 288 I N 4.331 124.968 120.570 0.112 0.000 2.365 288 I HA 0.124 4.367 4.170 0.123 0.000 0.291 288 I C 1.230 177.356 176.117 0.014 0.000 1.004 288 I CA -0.040 61.307 61.300 0.077 0.000 1.311 288 I CB 1.278 39.319 38.000 0.068 0.000 1.401 288 I HN 0.476 nan 8.210 nan 0.000 0.491 289 K N 3.526 123.921 120.400 -0.009 0.000 2.517 289 K HA 0.241 4.634 4.320 0.123 0.000 0.210 289 K C 0.625 177.175 176.600 -0.083 0.000 1.166 289 K CA -0.113 56.147 56.287 -0.046 0.000 1.030 289 K CB 1.531 34.012 32.500 -0.031 0.000 0.974 289 K HN 0.731 nan 8.250 nan 0.000 0.585 290 G N 0.551 109.297 108.800 -0.089 0.000 2.388 290 G HA2 0.613 4.646 3.960 0.123 0.000 0.330 290 G HA3 0.613 4.646 3.960 0.123 0.000 0.330 290 G C -0.105 174.685 174.900 -0.185 0.000 1.142 290 G CA -0.104 44.913 45.100 -0.139 0.000 0.908 290 G HN 0.200 nan 8.290 nan 0.000 0.473 291 G N -0.192 108.438 108.800 -0.283 0.000 2.570 291 G HA2 -0.008 4.025 3.960 0.123 0.000 0.686 291 G HA3 -0.008 4.025 3.960 0.123 0.000 0.686 291 G C -0.581 174.091 174.900 -0.379 0.000 1.257 291 G CA -1.052 43.817 45.100 -0.385 0.000 0.846 291 G HN 0.765 nan 8.290 nan 0.000 0.627 292 Y N 0.801 120.942 120.300 -0.264 0.000 2.620 292 Y HA 0.290 4.912 4.550 0.121 0.000 0.330 292 Y C 1.913 177.720 175.900 -0.156 0.000 1.186 292 Y CA 1.827 59.784 58.100 -0.237 0.000 1.467 292 Y CB 1.066 39.269 38.460 -0.430 0.000 1.262 292 Y HN 2.083 nan 8.280 nan 0.000 0.550 293 G N 1.389 110.186 108.800 -0.006 0.000 2.225 293 G HA2 -0.290 3.744 3.960 0.123 0.000 0.254 293 G HA3 -0.290 3.744 3.960 0.123 0.000 0.254 293 G C 0.361 174.997 174.900 -0.441 0.000 0.988 293 G CA -0.183 44.751 45.100 -0.277 0.000 0.625 293 G HN 1.041 nan 8.290 nan 0.000 0.527 294 A N 0.060 122.720 122.820 -0.266 0.000 2.445 294 A HA 0.905 5.298 4.320 0.123 0.000 0.242 294 A C 0.661 178.148 177.584 -0.162 0.000 1.075 294 A CA 1.362 53.267 52.037 -0.220 0.000 0.777 294 A CB 0.705 19.608 19.000 -0.162 0.000 1.013 294 A HN 2.270 nan 8.150 nan 0.000 0.493 295 A N 1.399 124.141 122.820 -0.130 0.000 2.602 295 A HA 0.644 5.037 4.320 0.123 0.000 0.290 295 A C -0.400 177.155 177.584 -0.049 0.000 1.114 295 A CA -0.759 51.229 52.037 -0.081 0.000 0.683 295 A CB 0.337 19.289 19.000 -0.081 0.000 1.281 295 A HN 0.811 nan 8.150 nan 0.000 0.416 296 I N 1.783 122.338 120.570 -0.026 0.000 2.752 296 I HA 0.338 4.582 4.170 0.123 0.000 0.289 296 I C 1.291 177.408 176.117 0.000 0.000 1.197 296 I CA 1.973 63.272 61.300 -0.001 0.000 1.432 296 I CB -0.435 37.568 38.000 0.005 0.000 1.359 296 I HN 1.382 nan 8.210 nan 0.000 0.571 297 G N 5.334 114.156 108.800 0.037 0.000 2.615 297 G HA2 -0.239 3.795 3.960 0.123 0.000 0.218 297 G HA3 -0.239 3.795 3.960 0.123 0.000 0.218 297 G C -0.557 174.274 174.900 -0.115 0.000 1.339 297 G CA -0.319 44.808 45.100 0.046 0.000 0.884 297 G HN 0.824 nan 8.290 nan 0.000 0.559 298 D N 1.074 121.169 120.400 -0.509 0.000 2.417 298 D HA 0.484 5.197 4.640 0.123 0.000 0.250 298 D C 0.333 176.494 176.300 -0.231 0.000 1.166 298 D CA 0.746 54.406 54.000 -0.567 0.000 0.881 298 D CB 0.468 40.525 40.800 -1.237 0.000 1.164 298 D HN 0.793 nan 8.370 nan 0.000 0.467 299 D N 0.216 120.551 120.400 -0.109 0.000 2.579 299 D HA 0.168 4.882 4.640 0.123 0.000 0.257 299 D C 0.005 176.262 176.300 -0.071 0.000 1.176 299 D CA -0.822 53.111 54.000 -0.110 0.000 0.914 299 D CB 0.036 40.712 40.800 -0.206 0.000 1.431 299 D HN 0.402 nan 8.370 nan 0.000 0.454 300 Y N -2.006 118.295 120.300 0.002 0.000 2.529 300 Y HA 0.527 5.148 4.550 0.118 0.000 0.290 300 Y C 1.577 177.473 175.900 -0.007 0.000 1.177 300 Y CA 0.179 58.280 58.100 0.002 0.000 1.305 300 Y CB -0.330 38.127 38.460 -0.004 0.000 1.047 300 Y HN 0.424 nan 8.280 nan 0.000 0.522 301 A N 0.662 123.307 122.820 -0.292 0.000 1.924 301 A HA 0.049 4.443 4.320 0.123 0.000 0.211 301 A C 2.056 179.595 177.584 -0.075 0.000 1.198 301 A CA 1.038 52.987 52.037 -0.147 0.000 0.657 301 A CB -0.605 18.269 19.000 -0.211 0.000 0.852 301 A HN 0.446 nan 8.150 nan 0.000 0.454 302 S N -2.492 113.164 115.700 -0.073 0.000 2.666 302 S HA 0.471 5.015 4.470 0.123 0.000 0.239 302 S C 1.227 175.841 174.600 0.023 0.000 1.031 302 S CA 1.111 59.294 58.200 -0.028 0.000 1.015 302 S CB -0.253 62.930 63.200 -0.028 0.000 0.981 302 S HN 1.937 nan 8.310 nan 0.000 0.547 303 G N 2.225 111.048 108.800 0.038 0.000 2.547 303 G HA2 -0.309 3.725 3.960 0.123 0.000 0.271 303 G HA3 -0.309 3.725 3.960 0.123 0.000 0.271 303 G C 0.254 175.310 174.900 0.259 0.000 1.209 303 G CA 0.321 45.493 45.100 0.119 0.000 0.959 303 G HN 0.310 nan 8.290 nan 0.000 0.563 304 F N 2.488 122.456 119.950 0.030 0.000 2.325 304 F HA 0.393 4.998 4.527 0.131 0.000 0.299 304 F C 2.099 178.001 175.800 0.169 0.000 1.090 304 F CA 2.024 60.105 58.000 0.135 0.000 1.392 304 F CB -0.697 38.441 39.000 0.231 0.000 1.053 304 F HN 1.597 nan 8.300 nan 0.000 0.521 305 G N -1.076 107.906 108.800 0.303 0.000 2.320 305 G HA2 0.029 4.063 3.960 0.123 0.000 0.274 305 G HA3 0.029 4.063 3.960 0.123 0.000 0.274 305 G C -1.549 173.508 174.900 0.262 0.000 1.324 305 G CA -0.899 44.347 45.100 0.244 0.000 0.957 305 G HN 0.059 nan 8.290 nan 0.000 0.481 306 F N 2.133 122.125 119.950 0.068 0.000 2.308 306 F HA 0.646 5.245 4.527 0.121 0.000 0.370 306 F C 0.663 176.474 175.800 0.017 0.000 1.100 306 F CA -0.477 57.538 58.000 0.026 0.000 1.108 306 F CB 0.562 39.580 39.000 0.030 0.000 1.293 306 F HN 0.850 nan 8.300 nan 0.000 0.478 307 A N 7.311 130.217 122.820 0.142 0.000 2.425 307 A HA 0.606 5.000 4.320 0.123 0.000 0.249 307 A C -0.364 177.047 177.584 -0.289 0.000 1.084 307 A CA -0.215 51.785 52.037 -0.061 0.000 0.781 307 A CB 0.585 19.582 19.000 -0.005 0.000 1.019 307 A HN 0.972 nan 8.150 nan 0.000 0.490 308 R N 0.174 120.481 120.500 -0.321 0.000 2.885 308 R HA 0.563 4.976 4.340 0.123 0.000 0.260 308 R C -0.118 176.016 176.300 -0.275 0.000 1.107 308 R CA -0.665 55.202 56.100 -0.390 0.000 0.978 308 R CB 1.294 31.307 30.300 -0.479 0.000 1.227 308 R HN 0.747 nan 8.270 nan 0.000 0.473 309 V N 0.000 119.718 119.914 -0.326 0.000 2.409 309 V HA 0.000 4.194 4.120 0.123 0.000 0.244 309 V CA 0.000 62.100 62.300 -0.333 0.000 1.235 309 V CB 0.000 31.475 31.823 -0.579 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556