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 1ds8_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.532 177.584 -0.086 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 L N 1.302 122.454 121.223 -0.119 0.000 2.341 2 L HA 0.673 5.013 4.340 -0.000 0.000 0.267 2 L C 0.165 176.906 176.870 -0.215 0.000 1.009 2 L CA -0.419 54.314 54.840 -0.178 0.000 0.819 2 L CB 1.488 43.436 42.059 -0.185 0.000 1.323 2 L HN 0.736 nan 8.230 nan 0.000 0.425 3 L N 0.611 121.638 121.223 -0.326 0.000 2.467 3 L HA 0.134 4.474 4.340 -0.000 0.000 0.270 3 L C 1.335 177.937 176.870 -0.447 0.000 1.205 3 L CA -0.109 54.445 54.840 -0.477 0.000 0.828 3 L CB 0.674 42.212 42.059 -0.869 0.000 1.101 3 L HN 0.894 nan 8.230 nan 0.000 0.479 4 S N 0.590 116.084 115.700 -0.343 0.000 2.571 4 S HA -0.153 4.317 4.470 -0.000 0.000 0.245 4 S C 0.656 175.238 174.600 -0.030 0.000 0.976 4 S CA 0.679 58.794 58.200 -0.143 0.000 0.954 4 S CB -0.618 62.561 63.200 -0.034 0.000 0.756 4 S HN 0.677 nan 8.310 nan 0.000 0.535 5 F N -1.147 118.817 119.950 0.022 0.000 2.880 5 F HA 0.577 5.104 4.527 -0.000 0.000 0.328 5 F C 1.136 177.023 175.800 0.145 0.000 1.146 5 F CA -1.190 56.848 58.000 0.064 0.000 1.135 5 F CB -0.178 38.871 39.000 0.083 0.000 1.151 5 F HN 0.174 nan 8.300 nan 0.000 0.523 6 E N 1.133 121.328 120.200 -0.009 0.000 2.112 6 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 6 E C 2.177 178.840 176.600 0.104 0.000 0.979 6 E CA 0.420 56.875 56.400 0.091 0.000 0.814 6 E CB 0.001 29.589 29.700 -0.186 0.000 0.762 6 E HN 0.222 nan 8.360 nan 0.000 0.460 7 R N 1.304 121.794 120.500 -0.016 0.000 2.162 7 R HA -0.245 4.095 4.340 -0.000 0.000 0.245 7 R C 2.338 178.603 176.300 -0.059 0.000 1.129 7 R CA 2.437 58.501 56.100 -0.060 0.000 0.940 7 R CB -0.552 29.715 30.300 -0.055 0.000 0.875 7 R HN 0.297 nan 8.270 nan 0.000 0.437 8 K N -1.140 119.202 120.400 -0.097 0.000 2.360 8 K HA -0.177 4.143 4.320 -0.000 0.000 0.201 8 K C 1.507 177.947 176.600 -0.267 0.000 1.046 8 K CA 1.780 57.939 56.287 -0.214 0.000 0.940 8 K CB -0.278 32.024 32.500 -0.329 0.000 0.748 8 K HN 0.298 nan 8.250 nan 0.000 0.465 9 Y N 1.055 121.350 120.300 -0.008 0.000 2.503 9 Y HA 0.182 4.732 4.550 -0.000 0.000 0.277 9 Y C 0.789 176.689 175.900 0.000 0.000 1.102 9 Y CA -0.286 57.819 58.100 0.008 0.000 1.261 9 Y CB 0.349 38.823 38.460 0.024 0.000 1.096 9 Y HN -0.140 nan 8.280 nan 0.000 0.546 10 R N 1.662 122.173 120.500 0.018 0.000 4.045 10 R HA 0.116 4.456 4.340 -0.000 0.000 0.174 10 R C -0.593 175.775 176.300 0.113 0.000 1.805 10 R CA 0.081 56.077 56.100 -0.174 0.000 1.368 10 R CB -0.882 29.064 30.300 -0.590 0.000 1.362 10 R HN 0.056 nan 8.270 nan 0.000 0.777 11 V N 3.241 123.304 119.914 0.249 0.000 2.834 11 V HA 0.353 4.473 4.120 -0.000 0.000 0.313 11 V C -1.723 174.538 176.094 0.279 0.000 1.060 11 V CA -2.105 60.323 62.300 0.213 0.000 0.989 11 V CB 2.294 34.196 31.823 0.132 0.000 1.041 11 V HN 0.377 nan 8.190 nan 0.000 0.459 12 P HA 0.484 nan 4.420 nan 0.000 0.277 12 P C -0.145 177.232 177.300 0.128 0.000 1.240 12 P CA 0.423 63.631 63.100 0.179 0.000 0.798 12 P CB 1.204 32.990 31.700 0.142 0.000 0.979 13 G N -0.411 108.455 108.800 0.109 0.000 2.587 13 G HA2 0.349 4.309 3.960 -0.000 0.000 0.686 13 G HA3 0.349 4.309 3.960 -0.000 0.000 0.686 13 G C 0.190 175.133 174.900 0.073 0.000 1.236 13 G CA 0.235 45.386 45.100 0.086 0.000 0.820 13 G HN 1.018 nan 8.290 nan 0.000 0.645 14 G N -1.532 107.312 108.800 0.075 0.000 2.231 14 G HA2 0.238 4.198 3.960 -0.000 0.000 0.206 14 G HA3 0.238 4.198 3.960 -0.000 0.000 0.206 14 G C 1.148 176.108 174.900 0.101 0.000 0.996 14 G CA 1.171 46.315 45.100 0.073 0.000 0.645 14 G HN 2.798 nan 8.290 nan 0.000 0.498 15 T N -0.483 114.143 114.554 0.121 0.000 2.856 15 T HA 0.624 4.974 4.350 -0.000 0.000 0.306 15 T C 1.469 176.261 174.700 0.153 0.000 1.062 15 T CA 0.286 62.488 62.100 0.170 0.000 1.083 15 T CB 1.496 70.466 68.868 0.170 0.000 0.984 15 T HN 0.354 nan 8.240 nan 0.000 0.542 16 L N 0.953 122.300 121.223 0.207 0.000 2.609 16 L HA 0.382 4.722 4.340 -0.000 0.000 0.230 16 L C -0.194 176.739 176.870 0.106 0.000 1.087 16 L CA -0.181 54.771 54.840 0.186 0.000 0.874 16 L CB 0.642 42.882 42.059 0.303 0.000 1.114 16 L HN 0.460 nan 8.230 nan 0.000 0.488 17 V N -0.937 119.007 119.914 0.049 0.000 2.932 17 V HA 0.574 4.694 4.120 -0.000 0.000 0.307 17 V C 0.634 176.700 176.094 -0.046 0.000 1.147 17 V CA -0.267 61.942 62.300 -0.152 0.000 0.951 17 V CB 1.586 33.033 31.823 -0.627 0.000 1.031 17 V HN 0.224 nan 8.190 nan 0.000 0.426 18 G N 2.523 111.284 108.800 -0.066 0.000 2.148 18 G HA2 0.021 3.981 3.960 -0.000 0.000 0.254 18 G HA3 0.021 3.981 3.960 -0.000 0.000 0.254 18 G C 1.245 176.141 174.900 -0.006 0.000 0.981 18 G CA 0.989 46.099 45.100 0.017 0.000 0.670 18 G HN 2.364 nan 8.290 nan 0.000 0.528 19 G N 1.173 109.978 108.800 0.009 0.000 2.665 19 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.326 19 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.326 19 G C 1.130 176.048 174.900 0.031 0.000 1.231 19 G CA 1.489 46.598 45.100 0.014 0.000 0.992 19 G HN 1.928 nan 8.290 nan 0.000 0.549 20 N N 1.595 120.298 118.700 0.006 0.000 2.280 20 N HA 0.172 4.912 4.740 -0.000 0.000 0.192 20 N C 2.255 177.756 175.510 -0.014 0.000 1.109 20 N CA 0.905 53.971 53.050 0.028 0.000 0.855 20 N CB -0.010 38.499 38.487 0.037 0.000 0.974 20 N HN 0.626 nan 8.380 nan 0.000 0.482 21 L N -0.350 120.787 121.223 -0.144 0.000 1.997 21 L HA -0.150 4.190 4.340 -0.000 0.000 0.216 21 L C 1.049 177.683 176.870 -0.394 0.000 1.074 21 L CA 1.750 56.351 54.840 -0.398 0.000 0.763 21 L CB -0.460 41.145 42.059 -0.756 0.000 0.890 21 L HN 0.064 nan 8.230 nan 0.000 0.434 22 F N -1.780 118.202 119.950 0.055 0.000 2.653 22 F HA 0.124 4.650 4.527 -0.000 0.000 0.304 22 F C 0.759 176.241 175.800 -0.530 0.000 1.092 22 F CA -0.797 57.091 58.000 -0.186 0.000 1.279 22 F CB -0.284 38.550 39.000 -0.278 0.000 1.044 22 F HN -0.092 nan 8.300 nan 0.000 0.564 23 D N 2.266 122.665 120.400 -0.001 0.000 2.598 23 D HA 0.107 4.747 4.640 -0.000 0.000 0.231 23 D C -0.508 175.822 176.300 0.050 0.000 1.127 23 D CA 0.458 54.463 54.000 0.009 0.000 1.126 23 D CB -0.710 40.161 40.800 0.119 0.000 1.124 23 D HN 0.197 nan 8.370 nan 0.000 0.485 24 F N -1.063 118.738 119.950 -0.249 0.000 2.817 24 F HA 0.608 5.135 4.527 -0.000 0.000 0.317 24 F C -1.145 174.470 175.800 -0.309 0.000 1.168 24 F CA -1.581 56.331 58.000 -0.147 0.000 0.911 24 F CB 0.814 39.844 39.000 0.051 0.000 1.337 24 F HN -0.170 nan 8.300 nan 0.000 0.464 25 W N 0.411 121.936 121.300 0.375 0.000 2.578 25 W HA 0.752 5.412 4.660 -0.000 0.000 0.364 25 W C -1.309 175.398 176.519 0.313 0.000 1.144 25 W CA -1.210 56.296 57.345 0.268 0.000 1.242 25 W CB 2.043 31.650 29.460 0.246 0.000 1.382 25 W HN 0.351 nan 8.180 nan 0.000 0.625 26 V N 1.860 122.065 119.914 0.485 0.000 2.501 26 V HA 0.443 4.562 4.120 -0.000 0.000 0.277 26 V C 0.598 176.919 176.094 0.379 0.000 1.004 26 V CA 0.205 62.720 62.300 0.359 0.000 0.862 26 V CB 0.560 32.539 31.823 0.260 0.000 1.035 26 V HN 0.977 nan 8.190 nan 0.000 0.448 27 G N 7.263 116.241 108.800 0.296 0.000 2.550 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.277 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.277 27 G C -0.904 174.136 174.900 0.234 0.000 1.190 27 G CA 0.441 45.686 45.100 0.242 0.000 0.971 27 G HN 0.553 nan 8.290 nan 0.000 0.559 28 P HA 0.173 nan 4.420 nan 0.000 0.224 28 P C 0.715 178.081 177.300 0.111 0.000 1.157 28 P CA 0.684 63.787 63.100 0.004 0.000 0.799 28 P CB 0.017 31.590 31.700 -0.211 0.000 0.809 29 F N 0.415 120.515 119.950 0.250 0.000 2.529 29 F HA 0.168 4.695 4.527 -0.000 0.000 0.365 29 F C 1.218 177.203 175.800 0.309 0.000 1.102 29 F CA -0.378 57.769 58.000 0.245 0.000 1.271 29 F CB -0.292 38.800 39.000 0.152 0.000 1.120 29 F HN -0.076 nan 8.300 nan 0.000 0.579 30 Y N 2.697 123.131 120.300 0.223 0.000 2.335 30 Y HA 0.507 5.057 4.550 -0.000 0.000 0.323 30 Y C 0.008 175.766 175.900 -0.237 0.000 1.224 30 Y CA -0.847 57.093 58.100 -0.267 0.000 1.241 30 Y CB 0.924 39.178 38.460 -0.344 0.000 1.235 30 Y HN 0.411 nan 8.280 nan 0.000 0.492 31 V N 2.690 121.732 119.914 -1.454 0.000 3.608 31 V HA 0.565 4.685 4.120 -0.000 0.000 0.203 31 V C 0.819 176.216 176.094 -1.161 0.000 1.154 31 V CA 0.291 61.946 62.300 -1.074 0.000 1.386 31 V CB -0.961 30.245 31.823 -1.028 0.000 1.486 31 V HN 1.286 nan 8.190 nan 0.000 0.491 32 G N -0.465 107.653 108.800 -1.137 0.000 2.787 32 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.685 32 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.685 32 G C -0.019 174.650 174.900 -0.386 0.000 1.437 32 G CA 0.223 45.032 45.100 -0.484 0.000 0.872 32 G HN 0.655 nan 8.290 nan 0.000 0.566 33 F N 0.471 120.168 119.950 -0.423 0.000 2.154 33 F HA 0.052 4.579 4.527 -0.000 0.000 0.301 33 F C 2.222 177.575 175.800 -0.745 0.000 1.087 33 F CA 2.546 60.015 58.000 -0.885 0.000 1.274 33 F CB -0.219 38.339 39.000 -0.735 0.000 1.009 33 F HN 0.320 nan 8.300 nan 0.000 0.485 34 F N 0.299 120.047 119.950 -0.337 0.000 2.710 34 F HA 0.191 4.718 4.527 -0.000 0.000 0.298 34 F C 2.487 178.130 175.800 -0.262 0.000 1.137 34 F CA 0.709 58.519 58.000 -0.316 0.000 1.444 34 F CB -1.175 37.808 39.000 -0.028 0.000 1.111 34 F HN 0.041 nan 8.300 nan 0.000 0.580 35 G N 0.264 108.937 108.800 -0.212 0.000 2.394 35 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 35 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 35 G C 1.827 176.622 174.900 -0.176 0.000 1.165 35 G CA 1.177 46.165 45.100 -0.187 0.000 0.784 35 G HN 0.328 nan 8.290 nan 0.000 0.535 36 V N -0.981 118.694 119.914 -0.399 0.000 2.453 36 V HA 0.227 4.347 4.120 -0.000 0.000 0.247 36 V C 2.875 178.813 176.094 -0.260 0.000 1.048 36 V CA 1.712 63.802 62.300 -0.350 0.000 1.049 36 V CB -0.748 30.739 31.823 -0.560 0.000 0.672 36 V HN 0.360 nan 8.190 nan 0.000 0.457 37 A N 0.846 123.387 122.820 -0.465 0.000 1.902 37 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 37 A C 2.347 180.003 177.584 0.120 0.000 1.181 37 A CA 2.696 54.548 52.037 -0.308 0.000 0.623 37 A CB -1.355 17.413 19.000 -0.386 0.000 0.818 37 A HN 0.573 nan 8.150 nan 0.000 0.443 38 T N -0.966 113.709 114.554 0.202 0.000 2.777 38 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 38 T C 1.609 176.451 174.700 0.238 0.000 1.040 38 T CA 1.506 63.803 62.100 0.328 0.000 1.141 38 T CB -0.384 68.722 68.868 0.396 0.000 0.868 38 T HN 0.476 nan 8.240 nan 0.000 0.444 39 F N 1.353 121.328 119.950 0.042 0.000 2.134 39 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 39 F C 1.811 177.598 175.800 -0.021 0.000 1.097 39 F CA 0.771 58.769 58.000 -0.004 0.000 1.264 39 F CB -0.523 38.452 39.000 -0.042 0.000 1.001 39 F HN 0.149 nan 8.300 nan 0.000 0.479 40 F N 0.282 120.286 119.950 0.089 0.000 2.026 40 F HA -0.219 4.308 4.527 -0.000 0.000 0.296 40 F C 2.028 177.711 175.800 -0.195 0.000 1.133 40 F CA 1.851 59.785 58.000 -0.110 0.000 1.188 40 F CB -1.244 37.535 39.000 -0.368 0.000 0.968 40 F HN -0.039 nan 8.300 nan 0.000 0.476 41 F N 0.906 120.720 119.950 -0.226 0.000 2.091 41 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 41 F C 2.681 178.243 175.800 -0.397 0.000 1.103 41 F CA 1.559 59.336 58.000 -0.373 0.000 1.228 41 F CB -1.675 37.223 39.000 -0.170 0.000 0.984 41 F HN 0.122 nan 8.300 nan 0.000 0.477 42 A N -0.082 122.663 122.820 -0.125 0.000 1.883 42 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 42 A C 2.444 179.827 177.584 -0.335 0.000 1.186 42 A CA 2.059 53.951 52.037 -0.242 0.000 0.624 42 A CB -1.381 17.479 19.000 -0.234 0.000 0.822 42 A HN 0.329 nan 8.150 nan 0.000 0.444 43 A N -0.418 122.133 122.820 -0.448 0.000 1.845 43 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 43 A C 2.154 179.537 177.584 -0.334 0.000 1.195 43 A CA 1.813 53.587 52.037 -0.438 0.000 0.616 43 A CB -0.860 17.841 19.000 -0.499 0.000 0.832 43 A HN 0.773 nan 8.150 nan 0.000 0.443 44 L N 0.295 121.266 121.223 -0.421 0.000 2.013 44 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 44 L C 2.417 179.129 176.870 -0.265 0.000 1.073 44 L CA 2.646 57.254 54.840 -0.386 0.000 0.753 44 L CB -1.234 40.453 42.059 -0.620 0.000 0.890 44 L HN 0.334 nan 8.230 nan 0.000 0.432 45 G N -0.454 108.185 108.800 -0.268 0.000 2.440 45 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 45 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 45 G C 1.664 176.461 174.900 -0.173 0.000 1.154 45 G CA 1.173 46.139 45.100 -0.222 0.000 0.767 45 G HN 0.499 nan 8.290 nan 0.000 0.552 46 I N 0.412 120.872 120.570 -0.184 0.000 2.286 46 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 46 I C 2.637 178.717 176.117 -0.063 0.000 1.115 46 I CA 0.717 61.939 61.300 -0.131 0.000 1.392 46 I CB -0.152 37.751 38.000 -0.162 0.000 1.065 46 I HN 0.165 nan 8.210 nan 0.000 0.418 47 I N 0.430 120.949 120.570 -0.085 0.000 2.252 47 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 47 I C 2.332 178.479 176.117 0.050 0.000 1.102 47 I CA 1.406 62.688 61.300 -0.029 0.000 1.385 47 I CB -0.217 37.730 38.000 -0.089 0.000 1.064 47 I HN 0.191 nan 8.210 nan 0.000 0.414 48 L N 0.188 121.418 121.223 0.011 0.000 2.275 48 L HA -0.170 4.169 4.340 -0.000 0.000 0.215 48 L C 2.344 179.313 176.870 0.164 0.000 1.119 48 L CA 1.106 56.005 54.840 0.099 0.000 0.790 48 L CB -0.313 41.758 42.059 0.018 0.000 0.919 48 L HN 0.280 nan 8.230 nan 0.000 0.443 49 I N -0.419 120.212 120.570 0.102 0.000 2.400 49 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 49 I C 2.755 178.986 176.117 0.191 0.000 1.109 49 I CA 0.878 62.248 61.300 0.117 0.000 1.425 49 I CB -0.307 37.727 38.000 0.056 0.000 1.094 49 I HN 0.143 nan 8.210 nan 0.000 0.425 50 A N 0.045 123.009 122.820 0.240 0.000 1.972 50 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 50 A C 2.087 179.937 177.584 0.442 0.000 1.169 50 A CA 1.357 53.653 52.037 0.432 0.000 0.635 50 A CB -1.024 18.181 19.000 0.342 0.000 0.810 50 A HN 0.642 nan 8.150 nan 0.000 0.446 51 W N 0.384 121.763 121.300 0.132 0.000 2.436 51 W HA -0.045 4.615 4.660 -0.000 0.000 0.284 51 W C 2.644 179.166 176.519 0.005 0.000 1.225 51 W CA 1.162 58.547 57.345 0.068 0.000 1.271 51 W CB -0.374 29.110 29.460 0.039 0.000 1.114 51 W HN 0.287 nan 8.180 nan 0.000 0.559 52 S N -0.251 115.489 115.700 0.067 0.000 2.423 52 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 52 S C 2.001 176.516 174.600 -0.143 0.000 1.014 52 S CA 1.359 59.508 58.200 -0.084 0.000 0.965 52 S CB -0.568 62.657 63.200 0.043 0.000 0.785 52 S HN 0.215 nan 8.310 nan 0.000 0.495 53 A N 0.689 123.446 122.820 -0.104 0.000 1.930 53 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 53 A C 2.237 179.509 177.584 -0.521 0.000 1.175 53 A CA 1.556 53.450 52.037 -0.238 0.000 0.627 53 A CB -0.799 18.117 19.000 -0.139 0.000 0.815 53 A HN 0.435 nan 8.150 nan 0.000 0.443 54 V N 0.234 119.823 119.914 -0.542 0.000 2.270 54 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 54 V C 2.492 178.328 176.094 -0.429 0.000 1.043 54 V CA 1.906 63.881 62.300 -0.543 0.000 1.014 54 V CB -0.818 30.812 31.823 -0.320 0.000 0.645 54 V HN 0.578 nan 8.190 nan 0.000 0.447 55 L N -0.264 120.678 121.223 -0.467 0.000 2.265 55 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 55 L C 2.511 179.222 176.870 -0.265 0.000 1.117 55 L CA 1.499 56.100 54.840 -0.399 0.000 0.782 55 L CB -0.482 41.282 42.059 -0.493 0.000 0.914 55 L HN 0.437 nan 8.230 nan 0.000 0.441 56 Q N 0.325 119.978 119.800 -0.245 0.000 2.354 56 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 56 Q C 0.994 176.888 176.000 -0.177 0.000 0.933 56 Q CA 0.627 56.332 55.803 -0.163 0.000 0.901 56 Q CB 0.481 29.155 28.738 -0.107 0.000 1.007 56 Q HN 0.483 nan 8.270 nan 0.000 0.495 57 G N 1.225 109.867 108.800 -0.262 0.000 2.291 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.271 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.271 57 G C -0.212 174.534 174.900 -0.258 0.000 1.099 57 G CA 0.609 45.555 45.100 -0.256 0.000 0.919 57 G HN 0.401 nan 8.290 nan 0.000 0.496 58 T N -2.413 111.912 114.554 -0.382 0.000 2.830 58 T HA 0.567 4.917 4.350 -0.000 0.000 0.322 58 T C -0.315 174.180 174.700 -0.341 0.000 1.501 58 T CA -0.074 61.870 62.100 -0.260 0.000 1.036 58 T CB 0.938 69.760 68.868 -0.078 0.000 1.379 58 T HN 0.433 nan 8.240 nan 0.000 0.493 59 W N 1.462 122.782 121.300 0.034 0.000 2.534 59 W HA 0.374 5.034 4.660 -0.000 0.000 0.339 59 W C 0.971 177.516 176.519 0.043 0.000 0.961 59 W CA -0.666 56.700 57.345 0.035 0.000 1.545 59 W CB 0.699 30.176 29.460 0.030 0.000 1.104 59 W HN 0.492 nan 8.180 nan 0.000 0.538 60 N N 2.328 121.185 118.700 0.263 0.000 2.475 60 N HA 0.030 4.770 4.740 -0.000 0.000 0.267 60 N C -1.789 173.832 175.510 0.186 0.000 1.169 60 N CA -0.771 52.395 53.050 0.193 0.000 0.947 60 N CB 1.650 40.224 38.487 0.145 0.000 1.061 60 N HN -0.155 nan 8.380 nan 0.000 0.466 61 P HA -0.137 nan 4.420 nan 0.000 0.216 61 P C 1.031 178.441 177.300 0.184 0.000 1.150 61 P CA 1.246 64.438 63.100 0.153 0.000 0.837 61 P CB 0.345 32.117 31.700 0.119 0.000 0.786 62 Q N -1.311 118.624 119.800 0.226 0.000 2.167 62 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 62 Q C 1.841 178.034 176.000 0.322 0.000 0.970 62 Q CA 1.050 57.062 55.803 0.349 0.000 0.855 62 Q CB -0.654 28.278 28.738 0.323 0.000 0.911 62 Q HN 0.309 nan 8.270 nan 0.000 0.438 63 L N 0.200 121.551 121.223 0.214 0.000 2.253 63 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 63 L C 1.224 178.192 176.870 0.164 0.000 1.078 63 L CA 0.172 55.118 54.840 0.177 0.000 0.805 63 L CB -0.699 41.432 42.059 0.120 0.000 0.963 63 L HN 0.124 nan 8.230 nan 0.000 0.459 64 I N 0.643 121.304 120.570 0.150 0.000 2.906 64 I HA -0.128 4.042 4.170 -0.000 0.000 0.302 64 I C 0.619 176.818 176.117 0.136 0.000 1.220 64 I CA 0.808 62.186 61.300 0.130 0.000 1.441 64 I CB 0.063 38.148 38.000 0.143 0.000 1.336 64 I HN 0.144 nan 8.210 nan 0.000 0.565 65 S N 5.608 121.383 115.700 0.125 0.000 2.592 65 S HA 0.469 4.939 4.470 -0.000 0.000 0.275 65 S C -0.973 173.672 174.600 0.076 0.000 1.169 65 S CA -0.686 57.563 58.200 0.081 0.000 0.958 65 S CB 1.262 64.524 63.200 0.102 0.000 1.095 65 S HN 0.278 nan 8.310 nan 0.000 0.471 66 V N 6.165 126.091 119.914 0.020 0.000 2.347 66 V HA 0.489 4.609 4.120 -0.000 0.000 0.280 66 V C -1.053 174.989 176.094 -0.087 0.000 1.021 66 V CA -0.471 61.884 62.300 0.092 0.000 0.847 66 V CB 0.397 32.352 31.823 0.220 0.000 0.990 66 V HN 0.841 nan 8.190 nan 0.000 0.444 67 Y N 6.714 126.963 120.300 -0.085 0.000 2.352 67 Y HA 0.512 5.062 4.550 -0.000 0.000 0.326 67 Y C -1.741 173.826 175.900 -0.556 0.000 1.166 67 Y CA -2.474 55.442 58.100 -0.307 0.000 1.182 67 Y CB 1.297 39.649 38.460 -0.180 0.000 1.216 67 Y HN 0.416 nan 8.280 nan 0.000 0.474 68 P HA 0.179 nan 4.420 nan 0.000 0.277 68 P C -2.721 174.348 177.300 -0.385 0.000 1.271 68 P CA -1.789 60.626 63.100 -1.141 0.000 0.795 68 P CB 0.329 30.966 31.700 -1.771 0.000 1.101 69 P HA 0.065 nan 4.420 nan 0.000 0.268 69 P C -0.162 177.206 177.300 0.112 0.000 1.205 69 P CA 0.425 63.505 63.100 -0.033 0.000 0.771 69 P CB 0.021 31.721 31.700 -0.001 0.000 0.858 70 A N 3.164 126.150 122.820 0.277 0.000 2.448 70 A HA 0.062 4.382 4.320 -0.000 0.000 0.239 70 A C 1.589 179.200 177.584 0.045 0.000 1.080 70 A CA -0.177 51.924 52.037 0.106 0.000 0.779 70 A CB -0.565 18.473 19.000 0.063 0.000 1.026 70 A HN 0.660 nan 8.150 nan 0.000 0.499 71 L N 0.180 121.342 121.223 -0.101 0.000 2.197 71 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 71 L C 2.166 178.962 176.870 -0.124 0.000 1.095 71 L CA 1.817 56.551 54.840 -0.178 0.000 0.764 71 L CB -0.714 41.205 42.059 -0.234 0.000 0.897 71 L HN 0.814 nan 8.230 nan 0.000 0.436 72 E N -0.590 119.511 120.200 -0.165 0.000 2.110 72 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 72 E C 1.819 178.275 176.600 -0.240 0.000 0.988 72 E CA 1.299 57.548 56.400 -0.251 0.000 0.804 72 E CB -0.315 29.141 29.700 -0.407 0.000 0.745 72 E HN 0.481 nan 8.360 nan 0.000 0.458 73 Y N 0.307 120.603 120.300 -0.007 0.000 2.571 73 Y HA 0.068 4.618 4.550 -0.000 0.000 0.294 73 Y C 1.809 177.741 175.900 0.054 0.000 1.141 73 Y CA 0.633 58.757 58.100 0.041 0.000 1.308 73 Y CB -0.628 37.879 38.460 0.079 0.000 1.002 73 Y HN 0.110 nan 8.280 nan 0.000 0.551 74 G N 0.800 109.662 108.800 0.103 0.000 2.634 74 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.309 74 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.309 74 G C 0.634 175.517 174.900 -0.028 0.000 1.265 74 G CA 0.633 45.740 45.100 0.012 0.000 0.998 74 G HN 0.302 nan 8.290 nan 0.000 0.551 75 L N 2.507 123.678 121.223 -0.086 0.000 2.685 75 L HA 0.426 4.766 4.340 -0.000 0.000 0.233 75 L C 1.815 178.910 176.870 0.376 0.000 1.173 75 L CA 0.184 54.892 54.840 -0.220 0.000 0.961 75 L CB -0.503 41.370 42.059 -0.311 0.000 1.217 75 L HN 0.679 nan 8.230 nan 0.000 0.478 76 G N -0.590 108.422 108.800 0.353 0.000 2.557 76 G HA2 0.471 4.431 3.960 -0.000 0.000 0.292 76 G HA3 0.471 4.431 3.960 -0.000 0.000 0.292 76 G C 0.311 175.418 174.900 0.345 0.000 1.237 76 G CA 0.019 45.315 45.100 0.326 0.000 0.978 76 G HN 0.165 nan 8.290 nan 0.000 0.498 77 G N -1.506 107.403 108.800 0.182 0.000 2.570 77 G HA2 0.664 4.624 3.960 -0.000 0.000 0.276 77 G HA3 0.664 4.624 3.960 -0.000 0.000 0.276 77 G C -0.178 174.692 174.900 -0.050 0.000 1.346 77 G CA 0.498 45.625 45.100 0.045 0.000 1.034 77 G HN 1.626 nan 8.290 nan 0.000 0.512 78 A N -1.294 121.418 122.820 -0.180 0.000 2.586 78 A HA 0.716 5.036 4.320 -0.000 0.000 0.291 78 A C -3.042 174.386 177.584 -0.260 0.000 1.062 78 A CA -0.977 50.802 52.037 -0.430 0.000 0.666 78 A CB 0.713 19.126 19.000 -0.978 0.000 1.281 78 A HN 0.487 nan 8.150 nan 0.000 0.421 79 P HA 0.180 nan 4.420 nan 0.000 0.262 79 P C 1.131 178.385 177.300 -0.077 0.000 1.182 79 P CA -0.030 63.019 63.100 -0.086 0.000 0.761 79 P CB 0.335 32.013 31.700 -0.035 0.000 0.795 80 L N 2.960 124.180 121.223 -0.004 0.000 1.997 80 L HA -0.331 4.009 4.340 -0.000 0.000 0.227 80 L C 2.121 178.989 176.870 -0.004 0.000 1.087 80 L CA 2.387 57.253 54.840 0.044 0.000 0.797 80 L CB -1.191 40.972 42.059 0.173 0.000 0.902 80 L HN 0.433 nan 8.230 nan 0.000 0.441 81 A N -1.021 121.768 122.820 -0.051 0.000 2.239 81 A HA -0.069 4.251 4.320 -0.000 0.000 0.209 81 A C 1.393 178.940 177.584 -0.062 0.000 1.171 81 A CA 0.870 52.850 52.037 -0.095 0.000 0.768 81 A CB -0.223 18.689 19.000 -0.148 0.000 0.790 81 A HN 0.372 nan 8.150 nan 0.000 0.478 82 K N -1.138 119.224 120.400 -0.064 0.000 3.084 82 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 82 K C 0.701 177.210 176.600 -0.152 0.000 1.137 82 K CA 0.315 56.562 56.287 -0.066 0.000 1.010 82 K CB 0.362 32.853 32.500 -0.014 0.000 0.806 82 K HN 0.439 nan 8.250 nan 0.000 0.460 83 G N -0.161 108.580 108.800 -0.099 0.000 2.391 83 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.204 83 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.204 83 G C 0.994 175.862 174.900 -0.053 0.000 1.012 83 G CA -0.087 44.943 45.100 -0.116 0.000 0.651 83 G HN 0.444 nan 8.290 nan 0.000 0.494 84 G N 0.607 109.350 108.800 -0.095 0.000 2.408 84 G HA2 0.139 4.099 3.960 -0.000 0.000 0.217 84 G HA3 0.139 4.099 3.960 -0.000 0.000 0.217 84 G C 1.683 176.591 174.900 0.013 0.000 1.150 84 G CA 1.532 46.596 45.100 -0.060 0.000 0.776 84 G HN 0.838 nan 8.290 nan 0.000 0.542 85 L N -0.696 120.564 121.223 0.063 0.000 2.362 85 L HA 0.167 4.507 4.340 -0.000 0.000 0.219 85 L C 2.144 179.075 176.870 0.101 0.000 1.134 85 L CA 0.880 55.782 54.840 0.103 0.000 0.807 85 L CB -0.368 41.776 42.059 0.143 0.000 0.927 85 L HN 0.519 nan 8.230 nan 0.000 0.447 86 W N -0.495 120.747 121.300 -0.096 0.000 2.481 86 W HA -0.091 4.569 4.660 -0.000 0.000 0.293 86 W C 2.283 178.704 176.519 -0.162 0.000 1.201 86 W CA 0.835 58.101 57.345 -0.131 0.000 1.328 86 W CB 0.026 29.343 29.460 -0.238 0.000 1.112 86 W HN 0.136 nan 8.180 nan 0.000 0.546 87 Q N 0.142 119.965 119.800 0.038 0.000 2.124 87 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 87 Q C 1.968 177.758 176.000 -0.350 0.000 0.977 87 Q CA 1.659 57.307 55.803 -0.259 0.000 0.850 87 Q CB -0.317 28.268 28.738 -0.255 0.000 0.901 87 Q HN 0.331 nan 8.270 nan 0.000 0.429 88 I N 0.593 121.034 120.570 -0.215 0.000 2.233 88 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 88 I C 2.331 178.309 176.117 -0.232 0.000 1.093 88 I CA 1.158 62.350 61.300 -0.180 0.000 1.380 88 I CB -1.054 36.890 38.000 -0.095 0.000 1.067 88 I HN 0.208 nan 8.210 nan 0.000 0.413 89 I N 0.975 121.403 120.570 -0.235 0.000 2.248 89 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 89 I C 2.476 178.356 176.117 -0.396 0.000 1.107 89 I CA 1.524 62.663 61.300 -0.267 0.000 1.373 89 I CB -0.642 37.253 38.000 -0.175 0.000 1.055 89 I HN 0.247 nan 8.210 nan 0.000 0.418 90 T N 1.197 115.436 114.554 -0.525 0.000 2.746 90 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 90 T C 1.974 176.430 174.700 -0.406 0.000 1.039 90 T CA 1.097 62.866 62.100 -0.552 0.000 1.142 90 T CB -0.087 68.217 68.868 -0.941 0.000 0.866 90 T HN 0.145 nan 8.240 nan 0.000 0.444 91 I N 1.255 121.605 120.570 -0.367 0.000 2.226 91 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 91 I C 2.689 178.604 176.117 -0.337 0.000 1.100 91 I CA 0.944 62.074 61.300 -0.284 0.000 1.374 91 I CB -1.475 36.415 38.000 -0.184 0.000 1.057 91 I HN 0.355 nan 8.210 nan 0.000 0.413 92 C N 0.866 119.983 119.300 -0.304 0.000 2.446 92 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 92 C C 3.185 177.852 174.990 -0.539 0.000 1.275 92 C CA 0.769 59.616 59.018 -0.285 0.000 1.727 92 C CB -1.219 26.399 27.740 -0.204 0.000 2.010 92 C HN 0.592 nan 8.230 nan 0.000 0.486 93 A N 0.670 123.106 122.820 -0.641 0.000 1.877 93 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 93 A C 2.200 179.010 177.584 -1.291 0.000 1.186 93 A CA 2.569 53.957 52.037 -1.082 0.000 0.620 93 A CB -1.220 17.171 19.000 -1.015 0.000 0.822 93 A HN 0.558 nan 8.150 nan 0.000 0.443 94 T N -0.118 114.034 114.554 -0.671 0.000 2.684 94 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 94 T C 1.981 176.391 174.700 -0.484 0.000 1.036 94 T CA 1.601 63.477 62.100 -0.373 0.000 1.148 94 T CB -0.786 67.964 68.868 -0.197 0.000 0.863 94 T HN 0.595 nan 8.240 nan 0.000 0.436 95 G N 1.082 109.407 108.800 -0.792 0.000 2.440 95 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 95 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 95 G C 1.827 176.186 174.900 -0.901 0.000 1.154 95 G CA 0.920 45.230 45.100 -1.317 0.000 0.767 95 G HN 0.599 nan 8.290 nan 0.000 0.552 96 A N 0.231 122.651 122.820 -0.668 0.000 1.930 96 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 96 A C 2.136 179.793 177.584 0.122 0.000 1.175 96 A CA 1.288 53.247 52.037 -0.130 0.000 0.627 96 A CB -0.404 18.471 19.000 -0.207 0.000 0.815 96 A HN 0.247 nan 8.150 nan 0.000 0.443 97 F N -0.124 119.800 119.950 -0.043 0.000 2.098 97 F HA -0.071 4.456 4.527 -0.000 0.000 0.294 97 F C 2.536 178.434 175.800 0.164 0.000 1.107 97 F CA 0.717 58.772 58.000 0.092 0.000 1.234 97 F CB -1.279 37.664 39.000 -0.093 0.000 1.002 97 F HN 0.014 nan 8.300 nan 0.000 0.472 98 V N -0.695 119.331 119.914 0.186 0.000 2.407 98 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 98 V C 2.375 178.533 176.094 0.107 0.000 1.055 98 V CA 2.025 64.378 62.300 0.088 0.000 1.049 98 V CB -0.986 30.835 31.823 -0.004 0.000 0.662 98 V HN 0.288 nan 8.190 nan 0.000 0.455 99 S N -1.527 114.279 115.700 0.176 0.000 2.383 99 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 99 S C 1.604 176.365 174.600 0.268 0.000 1.026 99 S CA 1.221 59.566 58.200 0.242 0.000 0.981 99 S CB -0.360 63.088 63.200 0.413 0.000 0.818 99 S HN 0.788 nan 8.310 nan 0.000 0.472 100 W N 2.325 123.746 121.300 0.202 0.000 2.363 100 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 100 W C 2.326 178.975 176.519 0.216 0.000 1.212 100 W CA 1.290 58.764 57.345 0.215 0.000 1.260 100 W CB -0.391 29.228 29.460 0.265 0.000 1.131 100 W HN 0.347 nan 8.180 nan 0.000 0.530 101 A N 0.707 123.805 122.820 0.464 0.000 1.873 101 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 101 A C 2.137 179.755 177.584 0.056 0.000 1.186 101 A CA 1.515 53.765 52.037 0.354 0.000 0.616 101 A CB -1.201 17.997 19.000 0.331 0.000 0.823 101 A HN 0.285 nan 8.150 nan 0.000 0.442 102 L N -0.851 120.295 121.223 -0.128 0.000 2.131 102 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 102 L C 2.765 179.498 176.870 -0.228 0.000 1.092 102 L CA 1.653 56.245 54.840 -0.413 0.000 0.759 102 L CB -0.439 40.882 42.059 -1.230 0.000 0.903 102 L HN 0.509 nan 8.230 nan 0.000 0.435 103 R N 0.587 121.037 120.500 -0.082 0.000 2.092 103 R HA -0.159 4.180 4.340 -0.000 0.000 0.231 103 R C 2.032 178.324 176.300 -0.014 0.000 1.119 103 R CA 1.333 57.462 56.100 0.048 0.000 0.970 103 R CB -0.046 30.218 30.300 -0.059 0.000 0.864 103 R HN 0.376 nan 8.270 nan 0.000 0.440 104 E N -0.084 120.057 120.200 -0.097 0.000 2.110 104 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 104 E C 1.949 178.582 176.600 0.056 0.000 0.988 104 E CA 1.445 57.814 56.400 -0.052 0.000 0.804 104 E CB 0.091 29.776 29.700 -0.025 0.000 0.745 104 E HN 0.183 nan 8.360 nan 0.000 0.458 105 V N 1.622 121.579 119.914 0.071 0.000 2.407 105 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 105 V C 2.012 178.197 176.094 0.152 0.000 1.055 105 V CA 1.781 64.156 62.300 0.126 0.000 1.049 105 V CB -0.411 31.399 31.823 -0.021 0.000 0.662 105 V HN 0.246 nan 8.190 nan 0.000 0.455 106 E N -0.138 120.134 120.200 0.119 0.000 2.106 106 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 106 E C 2.194 178.796 176.600 0.005 0.000 0.984 106 E CA 1.248 57.722 56.400 0.123 0.000 0.806 106 E CB -0.138 29.701 29.700 0.231 0.000 0.750 106 E HN 0.564 nan 8.360 nan 0.000 0.458 107 I N 0.724 121.275 120.570 -0.033 0.000 2.315 107 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 107 I C 2.409 178.507 176.117 -0.032 0.000 1.117 107 I CA 0.565 61.790 61.300 -0.126 0.000 1.404 107 I CB -0.310 37.639 38.000 -0.085 0.000 1.071 107 I HN 0.227 nan 8.210 nan 0.000 0.419 108 C N 0.837 120.170 119.300 0.054 0.000 2.429 108 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 108 C C 2.923 177.941 174.990 0.046 0.000 1.262 108 C CA 0.756 59.804 59.018 0.050 0.000 1.733 108 C CB -1.194 26.630 27.740 0.139 0.000 2.010 108 C HN 0.437 nan 8.230 nan 0.000 0.483 109 R N 1.102 121.695 120.500 0.156 0.000 2.073 109 R HA -0.168 4.171 4.340 -0.000 0.000 0.234 109 R C 2.256 178.596 176.300 0.066 0.000 1.134 109 R CA 1.535 57.722 56.100 0.144 0.000 0.952 109 R CB -0.414 29.989 30.300 0.172 0.000 0.850 109 R HN 0.560 nan 8.270 nan 0.000 0.433 110 K N 1.160 121.576 120.400 0.026 0.000 2.097 110 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 110 K C 1.806 178.444 176.600 0.063 0.000 1.049 110 K CA 1.157 57.460 56.287 0.027 0.000 0.933 110 K CB 0.034 32.505 32.500 -0.048 0.000 0.717 110 K HN 0.133 nan 8.250 nan 0.000 0.442 111 L N -0.344 120.900 121.223 0.035 0.000 2.558 111 L HA 0.137 4.477 4.340 -0.000 0.000 0.225 111 L C 1.010 177.899 176.870 0.032 0.000 1.128 111 L CA 0.468 55.334 54.840 0.044 0.000 0.868 111 L CB 0.152 42.198 42.059 -0.021 0.000 1.006 111 L HN 0.595 nan 8.230 nan 0.000 0.454 112 G N 1.492 110.296 108.800 0.007 0.000 2.160 112 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 112 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 112 G C 0.310 175.165 174.900 -0.074 0.000 1.008 112 G CA 0.677 45.766 45.100 -0.017 0.000 0.724 112 G HN 0.486 nan 8.290 nan 0.000 0.514 113 I N -2.115 118.384 120.570 -0.118 0.000 3.062 113 I HA 0.898 5.068 4.170 -0.000 0.000 0.316 113 I C 1.049 176.989 176.117 -0.295 0.000 1.041 113 I CA -0.878 60.333 61.300 -0.148 0.000 1.069 113 I CB 1.071 39.010 38.000 -0.102 0.000 1.300 113 I HN 0.157 nan 8.210 nan 0.000 0.518 114 G N 0.563 109.249 108.800 -0.190 0.000 2.667 114 G HA2 0.178 4.138 3.960 -0.000 0.000 0.250 114 G HA3 0.178 4.138 3.960 -0.000 0.000 0.250 114 G C -0.628 174.102 174.900 -0.283 0.000 1.212 114 G CA -0.293 44.685 45.100 -0.203 0.000 0.874 114 G HN 0.699 nan 8.290 nan 0.000 0.561 115 Y N -0.704 119.607 120.300 0.017 0.000 2.571 115 Y HA 0.177 4.727 4.550 -0.000 0.000 0.275 115 Y C 2.126 178.043 175.900 0.028 0.000 1.179 115 Y CA -0.289 57.816 58.100 0.008 0.000 1.242 115 Y CB -0.310 38.130 38.460 -0.035 0.000 1.126 115 Y HN 0.633 nan 8.280 nan 0.000 0.524 116 H N -0.328 118.822 119.070 0.134 0.000 2.357 116 H HA -0.208 4.348 4.556 -0.000 0.000 0.296 116 H C 2.039 177.518 175.328 0.251 0.000 1.108 116 H CA 2.354 58.504 56.048 0.170 0.000 1.273 116 H CB -0.308 29.497 29.762 0.070 0.000 1.367 116 H HN 0.325 nan 8.280 nan 0.000 0.498 117 I N 0.566 121.318 120.570 0.303 0.000 2.090 117 I HA -0.182 3.988 4.170 -0.000 0.000 0.236 117 I C -0.408 175.885 176.117 0.292 0.000 1.064 117 I CA 1.079 62.525 61.300 0.243 0.000 1.324 117 I CB -1.317 36.779 38.000 0.161 0.000 1.044 117 I HN 0.273 nan 8.210 nan 0.000 0.399 118 P HA -0.233 nan 4.420 nan 0.000 0.219 118 P C 1.750 179.260 177.300 0.350 0.000 1.146 118 P CA 1.674 64.976 63.100 0.336 0.000 0.808 118 P CB -0.255 31.598 31.700 0.255 0.000 0.779 119 F N 1.570 121.637 119.950 0.195 0.000 2.146 119 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 119 F C 2.336 178.292 175.800 0.260 0.000 1.096 119 F CA 1.497 59.607 58.000 0.183 0.000 1.275 119 F CB -0.906 38.164 39.000 0.115 0.000 1.008 119 F HN -0.087 nan 8.300 nan 0.000 0.480 120 A N 0.252 123.183 122.820 0.186 0.000 1.877 120 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 120 A C 2.149 179.824 177.584 0.152 0.000 1.186 120 A CA 1.580 53.627 52.037 0.015 0.000 0.620 120 A CB -1.672 17.389 19.000 0.102 0.000 0.822 120 A HN 0.527 nan 8.150 nan 0.000 0.443 121 F N 1.383 121.378 119.950 0.074 0.000 2.161 121 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 121 F C 2.426 178.274 175.800 0.080 0.000 1.089 121 F CA 0.734 58.783 58.000 0.081 0.000 1.282 121 F CB -0.744 38.328 39.000 0.120 0.000 1.010 121 F HN 0.248 nan 8.300 nan 0.000 0.485 122 A N -0.244 122.541 122.820 -0.058 0.000 2.032 122 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 122 A C 2.097 179.584 177.584 -0.162 0.000 1.165 122 A CA 1.682 53.596 52.037 -0.205 0.000 0.645 122 A CB -1.500 17.424 19.000 -0.127 0.000 0.807 122 A HN 0.394 nan 8.150 nan 0.000 0.453 123 F N 0.023 119.828 119.950 -0.241 0.000 2.146 123 F HA -0.066 4.460 4.527 -0.000 0.000 0.298 123 F C 2.756 178.501 175.800 -0.092 0.000 1.096 123 F CA 0.825 58.732 58.000 -0.156 0.000 1.275 123 F CB -0.689 38.222 39.000 -0.149 0.000 1.008 123 F HN 0.264 nan 8.300 nan 0.000 0.480 124 A N 0.358 123.233 122.820 0.092 0.000 1.877 124 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 124 A C 2.284 179.825 177.584 -0.073 0.000 1.186 124 A CA 1.727 53.788 52.037 0.040 0.000 0.620 124 A CB -1.123 17.938 19.000 0.102 0.000 0.822 124 A HN 0.365 nan 8.150 nan 0.000 0.443 125 I N -0.918 119.485 120.570 -0.278 0.000 2.163 125 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 125 I C 2.275 178.402 176.117 0.017 0.000 1.085 125 I CA 0.995 62.178 61.300 -0.195 0.000 1.347 125 I CB -0.336 37.460 38.000 -0.340 0.000 1.044 125 I HN 0.229 nan 8.210 nan 0.000 0.408 126 L N 0.743 121.946 121.223 -0.032 0.000 2.191 126 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 126 L C 2.560 179.489 176.870 0.099 0.000 1.103 126 L CA 1.918 56.782 54.840 0.041 0.000 0.769 126 L CB -1.084 40.922 42.059 -0.088 0.000 0.908 126 L HN 0.204 nan 8.230 nan 0.000 0.438 127 A N -1.801 121.075 122.820 0.093 0.000 1.897 127 A HA -0.251 4.069 4.320 -0.000 0.000 0.215 127 A C 2.255 179.944 177.584 0.174 0.000 1.181 127 A CA 1.356 53.472 52.037 0.131 0.000 0.620 127 A CB -0.892 18.195 19.000 0.146 0.000 0.821 127 A HN 0.479 nan 8.150 nan 0.000 0.443 128 Y N 0.344 120.681 120.300 0.062 0.000 2.114 128 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 128 Y C 1.827 177.773 175.900 0.077 0.000 1.143 128 Y CA 1.750 59.919 58.100 0.115 0.000 1.135 128 Y CB -0.555 37.963 38.460 0.097 0.000 0.980 128 Y HN 0.169 nan 8.280 nan 0.000 0.499 129 L N 0.194 121.268 121.223 -0.248 0.000 2.187 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 129 L C 2.399 178.901 176.870 -0.613 0.000 1.100 129 L CA 2.204 56.693 54.840 -0.585 0.000 0.765 129 L CB -1.442 40.283 42.059 -0.556 0.000 0.904 129 L HN 0.307 nan 8.230 nan 0.000 0.437 130 T N -0.874 113.600 114.554 -0.134 0.000 2.777 130 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 130 T C 1.957 176.720 174.700 0.105 0.000 1.040 130 T CA 1.121 63.312 62.100 0.152 0.000 1.141 130 T CB -0.113 68.893 68.868 0.230 0.000 0.868 130 T HN 0.221 nan 8.240 nan 0.000 0.444 131 L N 0.352 121.635 121.223 0.099 0.000 2.131 131 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 131 L C 2.314 179.274 176.870 0.150 0.000 1.087 131 L CA 0.721 55.687 54.840 0.211 0.000 0.767 131 L CB -0.201 42.048 42.059 0.316 0.000 0.917 131 L HN 0.132 nan 8.230 nan 0.000 0.441 132 V N -0.991 118.889 119.914 -0.057 0.000 3.471 132 V HA -0.026 4.094 4.120 -0.000 0.000 0.258 132 V C 1.449 177.580 176.094 0.061 0.000 1.192 132 V CA 0.712 62.984 62.300 -0.046 0.000 1.116 132 V CB 0.955 32.533 31.823 -0.408 0.000 0.792 132 V HN 0.282 nan 8.190 nan 0.000 0.459 133 L N -2.052 119.093 121.223 -0.129 0.000 2.775 133 L HA 0.359 4.699 4.340 -0.000 0.000 0.175 133 L C 1.891 178.749 176.870 -0.020 0.000 1.110 133 L CA 1.231 56.030 54.840 -0.069 0.000 0.862 133 L CB -0.446 41.369 42.059 -0.406 0.000 1.381 133 L HN 0.116 nan 8.230 nan 0.000 0.499 134 F N 0.930 120.924 119.950 0.073 0.000 2.095 134 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 134 F C 2.834 178.660 175.800 0.044 0.000 1.104 134 F CA 1.847 59.872 58.000 0.043 0.000 1.232 134 F CB -1.058 37.953 39.000 0.018 0.000 0.987 134 F HN 0.103 nan 8.300 nan 0.000 0.475 135 R N 0.184 120.826 120.500 0.237 0.000 2.062 135 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 135 R C -0.479 175.909 176.300 0.148 0.000 1.136 135 R CA 1.360 57.567 56.100 0.179 0.000 0.948 135 R CB -1.394 29.028 30.300 0.203 0.000 0.845 135 R HN 0.134 nan 8.270 nan 0.000 0.430 136 P HA -0.176 nan 4.420 nan 0.000 0.214 136 P C 1.369 178.647 177.300 -0.036 0.000 1.163 136 P CA 1.309 64.499 63.100 0.149 0.000 0.889 136 P CB -0.006 31.801 31.700 0.179 0.000 0.790 137 V N -1.120 118.711 119.914 -0.137 0.000 2.332 137 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 137 V C 2.444 178.509 176.094 -0.048 0.000 1.055 137 V CA 1.953 64.135 62.300 -0.197 0.000 1.038 137 V CB -1.104 30.661 31.823 -0.097 0.000 0.651 137 V HN 0.123 nan 8.190 nan 0.000 0.450 138 M N -1.450 118.169 119.600 0.032 0.000 2.213 138 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 138 M C 2.128 178.454 176.300 0.044 0.000 1.062 138 M CA 1.854 57.181 55.300 0.044 0.000 1.105 138 M CB -0.236 32.401 32.600 0.061 0.000 1.385 138 M HN 0.303 nan 8.290 nan 0.000 0.417 139 M N -1.313 118.318 119.600 0.052 0.000 2.506 139 M HA 0.076 4.556 4.480 -0.000 0.000 0.260 139 M C 1.178 177.577 176.300 0.165 0.000 1.104 139 M CA 0.945 56.277 55.300 0.054 0.000 1.112 139 M CB 0.259 32.769 32.600 -0.150 0.000 1.401 139 M HN 0.539 nan 8.290 nan 0.000 0.473 140 G N 0.781 109.638 108.800 0.094 0.000 2.144 140 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 140 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 140 G C -0.079 174.799 174.900 -0.036 0.000 0.988 140 G CA -0.102 45.016 45.100 0.030 0.000 0.659 140 G HN 0.776 nan 8.290 nan 0.000 0.522 141 A N -1.650 121.138 122.820 -0.053 0.000 2.582 141 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 141 A C 0.105 177.574 177.584 -0.192 0.000 1.059 141 A CA 0.128 52.039 52.037 -0.211 0.000 0.705 141 A CB -0.018 18.842 19.000 -0.233 0.000 1.279 141 A HN 0.712 nan 8.150 nan 0.000 0.404 142 W N 1.556 122.850 121.300 -0.009 0.000 2.525 142 W HA 0.140 4.800 4.660 -0.000 0.000 0.259 142 W C 1.979 178.352 176.519 -0.244 0.000 1.253 142 W CA 0.934 58.233 57.345 -0.077 0.000 1.262 142 W CB 0.289 29.708 29.460 -0.069 0.000 1.122 142 W HN 0.917 nan 8.180 nan 0.000 0.607 143 G N -0.307 108.450 108.800 -0.071 0.000 2.470 143 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 143 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 143 G C 0.929 175.781 174.900 -0.080 0.000 1.121 143 G CA 0.590 45.588 45.100 -0.170 0.000 0.766 143 G HN 0.267 nan 8.290 nan 0.000 0.553 144 Y N 1.194 121.562 120.300 0.113 0.000 2.571 144 Y HA 0.404 4.954 4.550 -0.000 0.000 0.294 144 Y C 2.113 178.215 175.900 0.337 0.000 1.141 144 Y CA -0.653 57.590 58.100 0.238 0.000 1.308 144 Y CB -0.504 38.076 38.460 0.200 0.000 1.002 144 Y HN 0.257 nan 8.280 nan 0.000 0.551 145 A N 0.555 123.506 122.820 0.217 0.000 2.280 145 A HA 0.431 4.751 4.320 -0.000 0.000 0.268 145 A C -0.148 177.233 177.584 -0.338 0.000 1.111 145 A CA -0.479 51.563 52.037 0.010 0.000 0.814 145 A CB -0.299 18.643 19.000 -0.097 0.000 1.093 145 A HN 0.265 nan 8.150 nan 0.000 0.498 146 F N -0.780 118.650 119.950 -0.866 0.000 2.403 146 F HA 0.761 5.288 4.527 -0.000 0.000 0.326 146 F C -2.508 172.922 175.800 -0.616 0.000 1.081 146 F CA -3.181 54.038 58.000 -1.302 0.000 1.041 146 F CB 0.691 38.666 39.000 -1.707 0.000 1.234 146 F HN 0.296 nan 8.300 nan 0.000 0.503 147 P HA 0.133 nan 4.420 nan 0.000 0.281 147 P C -1.635 175.582 177.300 -0.138 0.000 1.249 147 P CA -0.219 62.574 63.100 -0.513 0.000 0.810 147 P CB 0.860 32.072 31.700 -0.813 0.000 1.008 148 Y N 0.897 121.174 120.300 -0.039 0.000 2.650 148 Y HA 0.564 5.114 4.550 -0.000 0.000 0.343 148 Y C 1.268 177.158 175.900 -0.016 0.000 1.078 148 Y CA -0.480 57.617 58.100 -0.004 0.000 1.356 148 Y CB 0.004 38.448 38.460 -0.026 0.000 1.204 148 Y HN 0.479 nan 8.280 nan 0.000 0.508 149 G N 1.755 110.659 108.800 0.173 0.000 2.761 149 G HA2 0.346 4.306 3.960 -0.000 0.000 0.296 149 G HA3 0.346 4.306 3.960 -0.000 0.000 0.296 149 G C 0.345 175.378 174.900 0.222 0.000 1.416 149 G CA -0.743 44.449 45.100 0.154 0.000 1.105 149 G HN 0.495 nan 8.290 nan 0.000 0.565 150 I N -0.021 120.622 120.570 0.122 0.000 2.143 150 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 150 I C 1.980 178.031 176.117 -0.111 0.000 1.068 150 I CA 2.027 63.313 61.300 -0.024 0.000 1.326 150 I CB 0.023 37.898 38.000 -0.210 0.000 1.028 150 I HN 0.658 nan 8.210 nan 0.000 0.412 151 W N -0.036 121.391 121.300 0.212 0.000 2.683 151 W HA -0.029 4.631 4.660 -0.000 0.000 0.267 151 W C 2.864 179.470 176.519 0.144 0.000 1.243 151 W CA 0.892 58.318 57.345 0.136 0.000 1.380 151 W CB -0.646 28.877 29.460 0.104 0.000 1.063 151 W HN 0.102 nan 8.180 nan 0.000 0.599 152 T N -1.565 113.214 114.554 0.374 0.000 2.788 152 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 152 T C 1.692 176.581 174.700 0.315 0.000 1.044 152 T CA 1.791 64.071 62.100 0.301 0.000 1.139 152 T CB -0.946 68.025 68.868 0.171 0.000 0.867 152 T HN 0.383 nan 8.240 nan 0.000 0.454 153 H N 1.585 120.774 119.070 0.199 0.000 2.521 153 H HA 0.148 4.704 4.556 -0.000 0.000 0.286 153 H C 2.020 177.505 175.328 0.261 0.000 1.034 153 H CA 0.694 56.891 56.048 0.247 0.000 1.278 153 H CB -0.581 29.307 29.762 0.211 0.000 1.386 153 H HN 0.365 nan 8.280 nan 0.000 0.567 154 L N 0.647 121.769 121.223 -0.167 0.000 2.131 154 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 154 L C 2.121 179.054 176.870 0.106 0.000 1.087 154 L CA 1.037 55.807 54.840 -0.117 0.000 0.767 154 L CB -0.295 41.731 42.059 -0.056 0.000 0.917 154 L HN 0.162 nan 8.230 nan 0.000 0.441 155 D N -0.345 120.175 120.400 0.199 0.000 2.123 155 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 155 D C 1.764 178.193 176.300 0.215 0.000 0.992 155 D CA 1.323 55.448 54.000 0.208 0.000 0.833 155 D CB -0.218 40.728 40.800 0.245 0.000 0.954 155 D HN 0.415 nan 8.370 nan 0.000 0.455 156 W N 1.790 123.160 121.300 0.118 0.000 2.338 156 W HA -0.225 4.434 4.660 -0.000 0.000 0.304 156 W C 2.153 178.709 176.519 0.062 0.000 1.212 156 W CA 1.270 58.691 57.345 0.127 0.000 1.264 156 W CB -0.353 29.224 29.460 0.194 0.000 1.142 156 W HN -0.248 nan 8.180 nan 0.000 0.512 157 V N -0.021 119.993 119.914 0.166 0.000 2.295 157 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 157 V C 2.485 178.423 176.094 -0.259 0.000 1.049 157 V CA 2.208 64.439 62.300 -0.116 0.000 1.024 157 V CB -1.409 30.430 31.823 0.026 0.000 0.648 157 V HN 0.308 nan 8.190 nan 0.000 0.447 158 S N 0.151 115.794 115.700 -0.095 0.000 2.348 158 S HA -0.207 4.263 4.470 -0.000 0.000 0.221 158 S C 1.947 176.532 174.600 -0.026 0.000 1.033 158 S CA 1.823 59.997 58.200 -0.043 0.000 1.010 158 S CB -0.446 62.820 63.200 0.110 0.000 0.891 158 S HN 0.661 nan 8.310 nan 0.000 0.442 159 N N 0.771 119.451 118.700 -0.033 0.000 2.120 159 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 159 N C 1.799 177.211 175.510 -0.163 0.000 1.024 159 N CA 1.771 54.800 53.050 -0.034 0.000 0.852 159 N CB -1.133 37.343 38.487 -0.018 0.000 1.003 159 N HN 0.435 nan 8.380 nan 0.000 0.424 160 T N 0.203 114.505 114.554 -0.421 0.000 2.737 160 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 160 T C 1.970 176.488 174.700 -0.303 0.000 1.038 160 T CA 1.408 63.222 62.100 -0.478 0.000 1.144 160 T CB -0.704 67.528 68.868 -1.059 0.000 0.866 160 T HN 0.378 nan 8.240 nan 0.000 0.434 161 G N 0.241 108.744 108.800 -0.494 0.000 2.433 161 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 161 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 161 G C 1.174 176.012 174.900 -0.104 0.000 1.186 161 G CA 0.499 45.278 45.100 -0.536 0.000 0.779 161 G HN 0.470 nan 8.290 nan 0.000 0.543 162 Y N 1.488 121.780 120.300 -0.014 0.000 2.574 162 Y HA 0.006 4.556 4.550 -0.000 0.000 0.294 162 Y C 3.088 178.984 175.900 -0.008 0.000 1.142 162 Y CA 1.072 59.191 58.100 0.032 0.000 1.314 162 Y CB -0.541 37.914 38.460 -0.008 0.000 0.991 162 Y HN 0.113 nan 8.280 nan 0.000 0.555 163 T N -1.168 113.391 114.554 0.007 0.000 2.977 163 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 163 T C 0.361 174.752 174.700 -0.516 0.000 1.105 163 T CA 1.327 63.243 62.100 -0.307 0.000 1.116 163 T CB -0.375 68.171 68.868 -0.537 0.000 0.878 163 T HN 0.376 nan 8.240 nan 0.000 0.509 164 Y N 0.341 120.784 120.300 0.238 0.000 2.696 164 Y HA 0.481 5.031 4.550 -0.000 0.000 0.260 164 Y C 1.517 177.632 175.900 0.359 0.000 1.165 164 Y CA -0.415 57.872 58.100 0.313 0.000 1.189 164 Y CB 0.078 38.829 38.460 0.486 0.000 1.180 164 Y HN 0.273 nan 8.280 nan 0.000 0.538 165 G N 1.294 110.313 108.800 0.366 0.000 2.498 165 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.251 165 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.251 165 G C -0.455 174.689 174.900 0.407 0.000 1.170 165 G CA -0.253 45.066 45.100 0.364 0.000 0.944 165 G HN 0.351 nan 8.290 nan 0.000 0.567 166 N N 1.101 120.030 118.700 0.382 0.000 2.406 166 N HA 0.403 5.143 4.740 -0.000 0.000 0.251 166 N C 0.871 176.560 175.510 0.298 0.000 1.069 166 N CA -0.407 52.802 53.050 0.265 0.000 0.947 166 N CB 0.279 38.967 38.487 0.335 0.000 1.111 166 N HN 0.421 nan 8.380 nan 0.000 0.497 167 F N 3.272 123.162 119.950 -0.100 0.000 2.373 167 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 167 F C 1.672 177.313 175.800 -0.265 0.000 1.080 167 F CA 1.151 59.057 58.000 -0.155 0.000 1.417 167 F CB -0.188 38.593 39.000 -0.366 0.000 1.070 167 F HN 0.746 nan 8.300 nan 0.000 0.546 168 H N -2.758 116.243 119.070 -0.115 0.000 2.460 168 H HA -0.247 4.309 4.556 -0.000 0.000 0.297 168 H C 1.475 176.606 175.328 -0.330 0.000 1.103 168 H CA 1.438 57.362 56.048 -0.208 0.000 1.292 168 H CB -0.208 29.411 29.762 -0.240 0.000 1.376 168 H HN 0.282 nan 8.280 nan 0.000 0.531 169 Y N 0.455 120.764 120.300 0.015 0.000 2.583 169 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 169 Y C 1.191 177.036 175.900 -0.091 0.000 1.157 169 Y CA -0.076 58.092 58.100 0.113 0.000 1.315 169 Y CB -0.067 38.583 38.460 0.318 0.000 1.021 169 Y HN 0.162 nan 8.280 nan 0.000 0.536 170 N N 2.669 120.906 118.700 -0.771 0.000 2.438 170 N HA -0.035 4.705 4.740 -0.000 0.000 0.267 170 N C -1.696 173.278 175.510 -0.895 0.000 1.222 170 N CA -1.355 50.616 53.050 -1.798 0.000 0.930 170 N CB 1.035 38.159 38.487 -2.271 0.000 1.083 170 N HN 0.065 nan 8.380 nan 0.000 0.476 171 P HA -0.144 nan 4.420 nan 0.000 0.216 171 P C 0.784 177.854 177.300 -0.383 0.000 1.150 171 P CA 1.206 64.018 63.100 -0.480 0.000 0.837 171 P CB 0.171 31.310 31.700 -0.934 0.000 0.786 172 A N -0.375 122.157 122.820 -0.480 0.000 1.969 172 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 172 A C 2.440 179.950 177.584 -0.123 0.000 1.169 172 A CA 1.228 53.146 52.037 -0.199 0.000 0.635 172 A CB -1.899 17.005 19.000 -0.159 0.000 0.810 172 A HN 0.221 nan 8.150 nan 0.000 0.445 173 H N -0.271 118.593 119.070 -0.343 0.000 2.353 173 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 173 H C 1.959 177.182 175.328 -0.175 0.000 1.090 173 H CA 2.022 57.935 56.048 -0.224 0.000 1.327 173 H CB -0.118 29.421 29.762 -0.373 0.000 1.383 173 H HN 0.483 nan 8.280 nan 0.000 0.508 174 M N -0.062 119.455 119.600 -0.138 0.000 2.086 174 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 174 M C 2.615 178.773 176.300 -0.236 0.000 1.067 174 M CA 1.448 56.643 55.300 -0.175 0.000 1.116 174 M CB -0.211 32.318 32.600 -0.118 0.000 1.348 174 M HN 0.193 nan 8.290 nan 0.000 0.407 175 I N 0.288 120.704 120.570 -0.257 0.000 2.179 175 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 175 I C 2.779 178.757 176.117 -0.232 0.000 1.088 175 I CA 1.255 62.325 61.300 -0.384 0.000 1.357 175 I CB -0.660 36.938 38.000 -0.669 0.000 1.051 175 I HN 0.267 nan 8.210 nan 0.000 0.409 176 A N 1.134 123.911 122.820 -0.072 0.000 1.883 176 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 176 A C 2.320 179.929 177.584 0.043 0.000 1.186 176 A CA 1.655 53.761 52.037 0.115 0.000 0.624 176 A CB -0.906 18.177 19.000 0.139 0.000 0.822 176 A HN 0.395 nan 8.150 nan 0.000 0.444 177 I N -0.429 120.035 120.570 -0.176 0.000 2.286 177 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 177 I C 2.714 178.564 176.117 -0.444 0.000 1.115 177 I CA 1.387 62.457 61.300 -0.383 0.000 1.392 177 I CB -0.294 37.354 38.000 -0.586 0.000 1.065 177 I HN 0.250 nan 8.210 nan 0.000 0.418 178 S N 0.527 116.031 115.700 -0.326 0.000 2.359 178 S HA -0.172 4.297 4.470 -0.000 0.000 0.224 178 S C 1.828 176.293 174.600 -0.224 0.000 1.035 178 S CA 1.567 59.596 58.200 -0.284 0.000 1.018 178 S CB -0.333 62.606 63.200 -0.435 0.000 0.876 178 S HN 0.264 nan 8.310 nan 0.000 0.448 179 F N 0.593 120.463 119.950 -0.132 0.000 2.134 179 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 179 F C 1.918 177.651 175.800 -0.112 0.000 1.097 179 F CA 0.729 58.651 58.000 -0.131 0.000 1.264 179 F CB -0.806 38.082 39.000 -0.186 0.000 1.001 179 F HN 0.148 nan 8.300 nan 0.000 0.479 180 F N -0.890 119.116 119.950 0.093 0.000 2.095 180 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 180 F C 2.296 178.199 175.800 0.171 0.000 1.104 180 F CA 1.229 59.265 58.000 0.061 0.000 1.232 180 F CB -1.042 37.912 39.000 -0.077 0.000 0.987 180 F HN -0.126 nan 8.300 nan 0.000 0.475 181 F N 0.224 120.290 119.950 0.194 0.000 2.084 181 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 181 F C 2.648 178.488 175.800 0.066 0.000 1.111 181 F CA 1.585 59.641 58.000 0.093 0.000 1.224 181 F CB -1.803 37.212 39.000 0.026 0.000 0.991 181 F HN -0.128 nan 8.300 nan 0.000 0.471 182 T N -0.225 114.473 114.554 0.240 0.000 2.788 182 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 182 T C 1.764 176.549 174.700 0.142 0.000 1.044 182 T CA 1.609 63.790 62.100 0.136 0.000 1.139 182 T CB -0.554 68.344 68.868 0.051 0.000 0.867 182 T HN 0.216 nan 8.240 nan 0.000 0.454 183 N N 1.436 120.236 118.700 0.167 0.000 2.084 183 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 183 N C 1.948 177.541 175.510 0.139 0.000 1.030 183 N CA 1.512 54.645 53.050 0.138 0.000 0.849 183 N CB -0.430 38.133 38.487 0.128 0.000 1.012 183 N HN 0.332 nan 8.380 nan 0.000 0.423 184 A N 0.183 123.111 122.820 0.180 0.000 1.972 184 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 184 A C 2.114 179.767 177.584 0.116 0.000 1.169 184 A CA 1.323 53.451 52.037 0.153 0.000 0.635 184 A CB -0.852 18.255 19.000 0.179 0.000 0.810 184 A HN 0.454 nan 8.150 nan 0.000 0.446 185 L N -0.190 121.102 121.223 0.116 0.000 2.017 185 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 185 L C 2.519 179.453 176.870 0.106 0.000 1.073 185 L CA 2.427 57.325 54.840 0.097 0.000 0.745 185 L CB -1.025 41.088 42.059 0.090 0.000 0.894 185 L HN 0.280 nan 8.230 nan 0.000 0.432 186 A N -0.607 122.272 122.820 0.098 0.000 1.969 186 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 186 A C 2.241 179.873 177.584 0.081 0.000 1.169 186 A CA 1.677 53.760 52.037 0.076 0.000 0.635 186 A CB -0.983 18.041 19.000 0.041 0.000 0.810 186 A HN 0.523 nan 8.150 nan 0.000 0.445 187 L N -0.236 121.040 121.223 0.088 0.000 2.046 187 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 187 L C 2.625 179.554 176.870 0.099 0.000 1.077 187 L CA 2.132 57.032 54.840 0.100 0.000 0.747 187 L CB -0.722 41.394 42.059 0.095 0.000 0.896 187 L HN 0.330 nan 8.230 nan 0.000 0.432 188 A N -0.870 122.004 122.820 0.089 0.000 1.873 188 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 188 A C 2.126 179.761 177.584 0.086 0.000 1.186 188 A CA 1.701 53.783 52.037 0.074 0.000 0.616 188 A CB -0.841 18.201 19.000 0.072 0.000 0.823 188 A HN 0.392 nan 8.150 nan 0.000 0.442 189 L N -0.613 120.685 121.223 0.125 0.000 2.017 189 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 189 L C 2.389 179.325 176.870 0.110 0.000 1.073 189 L CA 2.463 57.409 54.840 0.177 0.000 0.745 189 L CB -1.500 40.703 42.059 0.239 0.000 0.894 189 L HN 0.689 nan 8.230 nan 0.000 0.432 190 H N -0.739 118.310 119.070 -0.034 0.000 2.321 190 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 190 H C 2.079 177.380 175.328 -0.046 0.000 1.087 190 H CA 1.765 57.759 56.048 -0.090 0.000 1.319 190 H CB -0.472 29.204 29.762 -0.143 0.000 1.379 190 H HN 0.275 nan 8.280 nan 0.000 0.501 191 G N -0.071 108.645 108.800 -0.140 0.000 2.446 191 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 191 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 191 G C 1.935 176.748 174.900 -0.144 0.000 1.168 191 G CA 1.220 46.215 45.100 -0.176 0.000 0.771 191 G HN 0.635 nan 8.290 nan 0.000 0.551 192 A N 0.228 123.007 122.820 -0.070 0.000 1.898 192 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 192 A C 2.358 179.880 177.584 -0.104 0.000 1.181 192 A CA 1.667 53.667 52.037 -0.061 0.000 0.620 192 A CB -0.460 18.538 19.000 -0.004 0.000 0.819 192 A HN 0.399 nan 8.150 nan 0.000 0.442 193 L N 0.006 121.182 121.223 -0.079 0.000 1.994 193 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 193 L C 2.471 179.266 176.870 -0.125 0.000 1.071 193 L CA 1.994 56.781 54.840 -0.089 0.000 0.745 193 L CB -0.680 41.389 42.059 0.017 0.000 0.892 193 L HN 0.173 nan 8.230 nan 0.000 0.431 194 V N -0.274 119.534 119.914 -0.176 0.000 2.255 194 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 194 V C 2.600 178.621 176.094 -0.123 0.000 1.051 194 V CA 2.195 64.401 62.300 -0.156 0.000 1.018 194 V CB -0.638 31.040 31.823 -0.243 0.000 0.641 194 V HN 0.442 nan 8.190 nan 0.000 0.445 195 L N 0.875 122.020 121.223 -0.131 0.000 2.079 195 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 195 L C 2.719 179.526 176.870 -0.104 0.000 1.081 195 L CA 1.949 56.729 54.840 -0.101 0.000 0.752 195 L CB -0.776 41.229 42.059 -0.089 0.000 0.896 195 L HN 0.589 nan 8.230 nan 0.000 0.433 196 S N -0.254 115.366 115.700 -0.132 0.000 2.423 196 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 196 S C 2.017 176.534 174.600 -0.139 0.000 1.014 196 S CA 0.786 58.893 58.200 -0.155 0.000 0.965 196 S CB -0.204 62.847 63.200 -0.249 0.000 0.785 196 S HN 0.358 nan 8.310 nan 0.000 0.495 197 A N 1.428 124.177 122.820 -0.119 0.000 1.935 197 A HA 0.635 4.955 4.320 -0.000 0.000 0.214 197 A C 2.400 179.928 177.584 -0.093 0.000 1.178 197 A CA 0.972 52.950 52.037 -0.100 0.000 0.640 197 A CB -1.099 17.868 19.000 -0.055 0.000 0.825 197 A HN 0.805 nan 8.150 nan 0.000 0.447 198 A N -0.446 122.327 122.820 -0.079 0.000 2.067 198 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 198 A C 0.870 178.415 177.584 -0.065 0.000 1.156 198 A CA 0.659 52.657 52.037 -0.065 0.000 0.683 198 A CB -0.125 18.842 19.000 -0.056 0.000 0.808 198 A HN 0.449 nan 8.150 nan 0.000 0.455 199 N N 0.897 119.554 118.700 -0.072 0.000 2.813 199 N HA 0.221 4.961 4.740 -0.000 0.000 0.282 199 N C -2.924 172.543 175.510 -0.072 0.000 1.748 199 N CA -0.836 52.176 53.050 -0.064 0.000 0.860 199 N CB 1.213 39.666 38.487 -0.056 0.000 1.204 199 N HN 0.368 nan 8.380 nan 0.000 0.490 200 P HA 0.056 nan 4.420 nan 0.000 0.282 200 P C -0.062 177.203 177.300 -0.060 0.000 1.286 200 P CA -0.127 62.924 63.100 -0.082 0.000 0.777 200 P CB 1.151 32.792 31.700 -0.099 0.000 1.184 201 E N -0.142 120.027 120.200 -0.051 0.000 2.481 201 E HA -0.048 4.302 4.350 -0.000 0.000 0.263 201 E C 0.537 177.117 176.600 -0.033 0.000 0.992 201 E CA 0.088 56.466 56.400 -0.036 0.000 0.938 201 E CB 0.177 29.861 29.700 -0.027 0.000 0.933 201 E HN 0.282 nan 8.360 nan 0.000 0.453 202 K N 1.267 121.651 120.400 -0.027 0.000 2.511 202 K HA -0.177 4.143 4.320 -0.000 0.000 0.277 202 K C 0.891 177.478 176.600 -0.021 0.000 1.025 202 K CA 1.186 57.459 56.287 -0.023 0.000 1.112 202 K CB -0.154 32.335 32.500 -0.018 0.000 0.859 202 K HN 0.800 nan 8.250 nan 0.000 0.485 203 G N 3.122 111.909 108.800 -0.022 0.000 2.225 203 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 203 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 203 G C -0.028 174.859 174.900 -0.023 0.000 0.988 203 G CA 0.343 45.432 45.100 -0.019 0.000 0.625 203 G HN 0.607 nan 8.290 nan 0.000 0.527 204 K N 0.903 121.285 120.400 -0.030 0.000 2.107 204 K HA 0.449 4.769 4.320 -0.000 0.000 0.251 204 K C 0.410 176.982 176.600 -0.046 0.000 1.012 204 K CA -0.463 55.802 56.287 -0.038 0.000 0.920 204 K CB 0.794 33.266 32.500 -0.046 0.000 1.033 204 K HN 0.409 nan 8.250 nan 0.000 0.478 205 E N 1.284 121.453 120.200 -0.051 0.000 2.373 205 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 205 E C -0.136 176.412 176.600 -0.086 0.000 1.073 205 E CA -0.230 56.137 56.400 -0.055 0.000 0.894 205 E CB 0.764 30.438 29.700 -0.043 0.000 1.008 205 E HN 0.345 nan 8.360 nan 0.000 0.420 206 M N 2.619 122.175 119.600 -0.073 0.000 2.260 206 M HA -0.015 4.465 4.480 -0.000 0.000 0.348 206 M C -0.011 176.211 176.300 -0.130 0.000 1.342 206 M CA 0.191 55.439 55.300 -0.086 0.000 1.040 206 M CB 0.305 32.871 32.600 -0.056 0.000 1.810 206 M HN 0.295 nan 8.290 nan 0.000 0.453 207 R N 2.155 122.542 120.500 -0.188 0.000 2.738 207 R HA 0.397 4.736 4.340 -0.000 0.000 0.275 207 R C 0.044 176.284 176.300 -0.100 0.000 1.121 207 R CA 0.004 55.906 56.100 -0.329 0.000 1.207 207 R CB 0.565 30.638 30.300 -0.379 0.000 1.141 207 R HN 0.796 nan 8.270 nan 0.000 0.571 208 T N -2.720 111.891 114.554 0.096 0.000 2.949 208 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 208 T C -1.986 172.826 174.700 0.187 0.000 1.034 208 T CA -1.980 60.231 62.100 0.185 0.000 1.018 208 T CB 1.791 70.801 68.868 0.237 0.000 1.135 208 T HN 0.233 nan 8.240 nan 0.000 0.532 209 P HA -0.017 nan 4.420 nan 0.000 0.219 209 P C 0.594 177.940 177.300 0.077 0.000 1.146 209 P CA 0.930 64.076 63.100 0.076 0.000 0.808 209 P CB -0.053 31.675 31.700 0.046 0.000 0.779 210 D N -1.977 118.463 120.400 0.067 0.000 2.144 210 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 210 D C 1.697 177.977 176.300 -0.033 0.000 0.984 210 D CA 1.257 55.249 54.000 -0.014 0.000 0.834 210 D CB -0.815 39.936 40.800 -0.083 0.000 0.955 210 D HN 0.353 nan 8.370 nan 0.000 0.465 211 H N 0.443 119.542 119.070 0.047 0.000 2.389 211 H HA 0.046 4.601 4.556 -0.000 0.000 0.299 211 H C 1.885 177.287 175.328 0.122 0.000 1.081 211 H CA 1.064 57.155 56.048 0.072 0.000 1.345 211 H CB 0.086 29.875 29.762 0.045 0.000 1.393 211 H HN 0.227 nan 8.280 nan 0.000 0.520 212 E N 0.378 120.708 120.200 0.216 0.000 2.051 212 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 212 E C 1.499 178.241 176.600 0.237 0.000 0.991 212 E CA 1.265 57.787 56.400 0.203 0.000 0.799 212 E CB 0.052 29.819 29.700 0.112 0.000 0.748 212 E HN 0.526 nan 8.360 nan 0.000 0.449 213 D N 0.123 120.600 120.400 0.129 0.000 2.097 213 D HA -0.119 4.520 4.640 -0.000 0.000 0.195 213 D C 2.037 178.402 176.300 0.107 0.000 0.989 213 D CA 1.409 55.458 54.000 0.081 0.000 0.827 213 D CB -0.503 40.302 40.800 0.008 0.000 0.966 213 D HN 0.113 nan 8.370 nan 0.000 0.456 214 T N 0.884 115.493 114.554 0.093 0.000 2.746 214 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 214 T C 1.707 176.472 174.700 0.108 0.000 1.039 214 T CA 0.720 62.861 62.100 0.067 0.000 1.142 214 T CB -0.494 68.389 68.868 0.027 0.000 0.866 214 T HN 0.108 nan 8.240 nan 0.000 0.444 215 F N 1.186 121.184 119.950 0.081 0.000 2.043 215 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 215 F C 1.860 177.699 175.800 0.065 0.000 1.121 215 F CA 1.202 59.251 58.000 0.082 0.000 1.199 215 F CB -0.636 38.441 39.000 0.128 0.000 0.968 215 F HN 0.091 nan 8.300 nan 0.000 0.478 216 F N 0.394 120.295 119.950 -0.083 0.000 2.234 216 F HA -0.062 4.464 4.527 -0.000 0.000 0.299 216 F C 2.585 178.288 175.800 -0.163 0.000 1.087 216 F CA 1.397 59.291 58.000 -0.177 0.000 1.340 216 F CB -0.454 38.553 39.000 0.012 0.000 1.031 216 F HN -0.145 nan 8.300 nan 0.000 0.500 217 R N 0.436 120.953 120.500 0.030 0.000 2.066 217 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 217 R C 1.958 178.209 176.300 -0.083 0.000 1.131 217 R CA 1.730 57.830 56.100 -0.000 0.000 0.955 217 R CB -0.566 29.739 30.300 0.008 0.000 0.851 217 R HN 0.064 nan 8.270 nan 0.000 0.432 218 D N -0.072 120.250 120.400 -0.131 0.000 2.149 218 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 218 D C 1.706 177.858 176.300 -0.248 0.000 0.990 218 D CA 0.941 54.845 54.000 -0.160 0.000 0.839 218 D CB -0.080 40.629 40.800 -0.152 0.000 0.948 218 D HN 0.108 nan 8.370 nan 0.000 0.460 219 L N 0.116 121.079 121.223 -0.434 0.000 2.023 219 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 219 L C 1.953 178.620 176.870 -0.338 0.000 1.073 219 L CA 1.317 55.852 54.840 -0.508 0.000 0.745 219 L CB 0.007 41.507 42.059 -0.933 0.000 0.900 219 L HN 0.067 nan 8.230 nan 0.000 0.435 220 V N -4.563 115.184 119.914 -0.279 0.000 3.432 220 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 220 V C 1.088 177.181 176.094 -0.002 0.000 1.464 220 V CA 0.216 62.444 62.300 -0.120 0.000 1.046 220 V CB -0.183 31.595 31.823 -0.075 0.000 0.887 220 V HN 0.517 nan 8.190 nan 0.000 0.441 221 G N -0.123 108.680 108.800 0.004 0.000 2.149 221 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 221 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 221 G C -0.451 174.566 174.900 0.195 0.000 1.018 221 G CA 0.630 45.768 45.100 0.064 0.000 0.728 221 G HN 1.504 nan 8.290 nan 0.000 0.508 222 Y N -0.719 119.614 120.300 0.056 0.000 2.620 222 Y HA 0.585 5.135 4.550 -0.000 0.000 0.331 222 Y C -1.065 174.935 175.900 0.166 0.000 1.173 222 Y CA -0.601 57.552 58.100 0.089 0.000 1.076 222 Y CB 1.372 39.879 38.460 0.078 0.000 1.336 222 Y HN 0.718 nan 8.280 nan 0.000 0.459 223 S N 5.759 120.962 115.700 -0.828 0.000 2.677 223 S HA 0.406 4.876 4.470 -0.000 0.000 0.283 223 S C 0.059 174.048 174.600 -1.019 0.000 1.159 223 S CA -0.585 57.259 58.200 -0.592 0.000 1.001 223 S CB 0.944 63.998 63.200 -0.244 0.000 1.032 223 S HN 0.848 nan 8.310 nan 0.000 0.487 224 I N 4.364 124.545 120.570 -0.648 0.000 2.546 224 I HA 0.272 4.442 4.170 -0.000 0.000 0.255 224 I C 0.947 176.944 176.117 -0.201 0.000 1.163 224 I CA 1.537 62.645 61.300 -0.321 0.000 1.457 224 I CB -0.230 37.756 38.000 -0.023 0.000 1.092 224 I HN 1.018 nan 8.210 nan 0.000 0.434 225 G N -0.313 108.364 108.800 -0.206 0.000 2.662 225 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 225 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 225 G C 0.473 175.328 174.900 -0.075 0.000 1.271 225 G CA -0.081 44.950 45.100 -0.114 0.000 0.816 225 G HN 0.301 nan 8.290 nan 0.000 0.608 226 T N -1.127 113.417 114.554 -0.016 0.000 2.788 226 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 226 T C 2.444 177.216 174.700 0.119 0.000 1.044 226 T CA 2.361 64.496 62.100 0.057 0.000 1.139 226 T CB -0.123 68.800 68.868 0.092 0.000 0.867 226 T HN 1.370 nan 8.240 nan 0.000 0.454 227 L N 2.059 123.314 121.223 0.054 0.000 2.044 227 L HA 0.350 4.690 4.340 -0.000 0.000 0.205 227 L C 2.787 179.673 176.870 0.027 0.000 1.075 227 L CA 2.077 56.947 54.840 0.051 0.000 0.747 227 L CB -1.332 40.730 42.059 0.007 0.000 0.903 227 L HN 0.372 nan 8.230 nan 0.000 0.435 228 G N -0.340 108.452 108.800 -0.013 0.000 2.442 228 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 228 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 228 G C 1.615 176.464 174.900 -0.085 0.000 1.141 228 G CA 1.016 46.099 45.100 -0.028 0.000 0.763 228 G HN 0.428 nan 8.290 nan 0.000 0.554 229 I N 0.557 121.019 120.570 -0.181 0.000 2.226 229 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 229 I C 2.445 178.295 176.117 -0.445 0.000 1.100 229 I CA 1.374 62.461 61.300 -0.355 0.000 1.374 229 I CB -0.453 37.224 38.000 -0.538 0.000 1.057 229 I HN 0.297 nan 8.210 nan 0.000 0.413 230 H N -0.641 118.276 119.070 -0.254 0.000 2.395 230 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 230 H C 2.362 177.612 175.328 -0.130 0.000 1.070 230 H CA 1.430 57.349 56.048 -0.214 0.000 1.356 230 H CB -0.132 29.522 29.762 -0.181 0.000 1.401 230 H HN 0.183 nan 8.280 nan 0.000 0.524 231 R N 0.067 120.564 120.500 -0.004 0.000 2.081 231 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 231 R C 2.024 178.311 176.300 -0.023 0.000 1.131 231 R CA 0.934 57.029 56.100 -0.007 0.000 0.960 231 R CB -0.348 29.951 30.300 -0.002 0.000 0.856 231 R HN 0.209 nan 8.270 nan 0.000 0.436 232 L N -0.108 121.089 121.223 -0.044 0.000 2.017 232 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 232 L C 2.088 178.936 176.870 -0.036 0.000 1.073 232 L CA 2.369 57.191 54.840 -0.030 0.000 0.745 232 L CB -1.163 40.874 42.059 -0.037 0.000 0.894 232 L HN 0.257 nan 8.230 nan 0.000 0.432 233 G N -0.399 108.354 108.800 -0.078 0.000 2.469 233 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 233 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 233 G C 1.597 176.474 174.900 -0.038 0.000 1.150 233 G CA 1.133 46.199 45.100 -0.058 0.000 0.763 233 G HN 0.425 nan 8.290 nan 0.000 0.561 234 L N 0.233 121.434 121.223 -0.037 0.000 2.056 234 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 234 L C 2.446 179.254 176.870 -0.102 0.000 1.078 234 L CA 1.191 56.003 54.840 -0.046 0.000 0.749 234 L CB -0.396 41.661 42.059 -0.004 0.000 0.901 234 L HN 0.181 nan 8.230 nan 0.000 0.433 235 L N -0.909 120.266 121.223 -0.080 0.000 2.046 235 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 235 L C 2.437 179.209 176.870 -0.163 0.000 1.077 235 L CA 1.895 56.667 54.840 -0.114 0.000 0.747 235 L CB -0.487 41.544 42.059 -0.047 0.000 0.896 235 L HN 0.366 nan 8.230 nan 0.000 0.432 236 L N -0.756 120.431 121.223 -0.062 0.000 2.046 236 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 236 L C 2.643 179.430 176.870 -0.138 0.000 1.077 236 L CA 1.256 56.102 54.840 0.009 0.000 0.747 236 L CB -0.620 41.516 42.059 0.129 0.000 0.896 236 L HN 0.213 nan 8.230 nan 0.000 0.432 237 S N 0.050 115.671 115.700 -0.133 0.000 2.348 237 S HA -0.154 4.316 4.470 -0.000 0.000 0.221 237 S C 1.870 176.317 174.600 -0.255 0.000 1.033 237 S CA 1.236 59.335 58.200 -0.168 0.000 1.010 237 S CB -0.264 62.883 63.200 -0.087 0.000 0.891 237 S HN 0.146 nan 8.310 nan 0.000 0.442 238 L N 1.622 122.656 121.223 -0.314 0.000 2.083 238 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 238 L C 2.464 179.179 176.870 -0.258 0.000 1.083 238 L CA 1.444 56.019 54.840 -0.443 0.000 0.752 238 L CB -1.333 40.206 42.059 -0.866 0.000 0.899 238 L HN 0.193 nan 8.230 nan 0.000 0.433 239 S N -0.612 114.848 115.700 -0.400 0.000 2.383 239 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 239 S C 2.163 176.570 174.600 -0.321 0.000 1.026 239 S CA 0.968 58.853 58.200 -0.524 0.000 0.981 239 S CB -0.290 62.062 63.200 -1.414 0.000 0.818 239 S HN 0.503 nan 8.310 nan 0.000 0.472 240 A N 1.115 123.689 122.820 -0.410 0.000 1.877 240 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 240 A C 2.308 179.735 177.584 -0.261 0.000 1.186 240 A CA 1.550 53.319 52.037 -0.447 0.000 0.620 240 A CB -0.861 17.409 19.000 -1.216 0.000 0.822 240 A HN 0.351 nan 8.150 nan 0.000 0.443 241 V N -1.124 118.698 119.914 -0.154 0.000 2.453 241 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 241 V C 2.253 178.431 176.094 0.139 0.000 1.048 241 V CA 1.850 64.206 62.300 0.094 0.000 1.049 241 V CB -0.966 30.953 31.823 0.160 0.000 0.672 241 V HN 0.636 nan 8.190 nan 0.000 0.457 242 F N 0.749 120.709 119.950 0.016 0.000 2.102 242 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 242 F C 1.987 177.676 175.800 -0.184 0.000 1.105 242 F CA 1.761 59.706 58.000 -0.091 0.000 1.239 242 F CB -0.446 38.443 39.000 -0.185 0.000 0.991 242 F HN 0.149 nan 8.300 nan 0.000 0.474 243 F N 0.347 120.247 119.950 -0.084 0.000 2.365 243 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 243 F C 2.593 178.320 175.800 -0.121 0.000 1.090 243 F CA 1.272 59.179 58.000 -0.153 0.000 1.408 243 F CB -1.009 38.037 39.000 0.076 0.000 1.060 243 F HN -0.062 nan 8.300 nan 0.000 0.534 244 S N 0.125 115.898 115.700 0.122 0.000 2.343 244 S HA -0.206 4.264 4.470 -0.000 0.000 0.219 244 S C 2.449 177.094 174.600 0.075 0.000 1.033 244 S CA 1.217 59.512 58.200 0.157 0.000 1.014 244 S CB -0.827 62.522 63.200 0.249 0.000 0.915 244 S HN 0.365 nan 8.310 nan 0.000 0.435 245 A N 1.231 124.046 122.820 -0.008 0.000 1.940 245 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 245 A C 2.144 179.657 177.584 -0.118 0.000 1.176 245 A CA 1.545 53.563 52.037 -0.032 0.000 0.631 245 A CB -0.749 18.210 19.000 -0.068 0.000 0.814 245 A HN 0.417 nan 8.150 nan 0.000 0.446 246 L N 0.522 121.557 121.223 -0.314 0.000 2.046 246 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 246 L C 2.682 179.472 176.870 -0.133 0.000 1.077 246 L CA 2.452 57.097 54.840 -0.326 0.000 0.747 246 L CB -0.778 40.942 42.059 -0.565 0.000 0.896 246 L HN 0.666 nan 8.230 nan 0.000 0.432 247 C N -1.399 117.862 119.300 -0.065 0.000 2.432 247 C HA -0.055 4.405 4.460 -0.000 0.000 0.280 247 C C 2.392 177.420 174.990 0.062 0.000 1.353 247 C CA 0.337 59.318 59.018 -0.061 0.000 1.766 247 C CB -0.849 26.875 27.740 -0.027 0.000 1.924 247 C HN 0.579 nan 8.230 nan 0.000 0.509 248 M N 0.502 120.179 119.600 0.128 0.000 2.299 248 M HA 0.181 4.661 4.480 -0.000 0.000 0.264 248 M C 2.113 178.493 176.300 0.133 0.000 1.095 248 M CA 0.905 56.324 55.300 0.198 0.000 1.165 248 M CB -1.390 31.349 32.600 0.231 0.000 1.349 248 M HN 0.409 nan 8.290 nan 0.000 0.446 249 I N 1.834 122.452 120.570 0.081 0.000 2.399 249 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 249 I C 2.011 178.147 176.117 0.032 0.000 1.146 249 I CA 1.249 62.585 61.300 0.061 0.000 1.412 249 I CB -0.266 37.742 38.000 0.014 0.000 1.076 249 I HN 0.350 nan 8.210 nan 0.000 0.432 250 I N -3.594 116.993 120.570 0.028 0.000 3.603 250 I HA 0.110 4.280 4.170 -0.000 0.000 0.297 250 I C 0.351 176.489 176.117 0.034 0.000 1.269 250 I CA 0.100 61.415 61.300 0.024 0.000 1.361 250 I CB -0.816 37.206 38.000 0.037 0.000 1.063 250 I HN -0.082 nan 8.210 nan 0.000 0.448 251 T N 2.750 117.346 114.554 0.070 0.000 2.723 251 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 251 T C 1.005 175.636 174.700 -0.114 0.000 0.925 251 T CA 0.522 62.612 62.100 -0.017 0.000 1.030 251 T CB 0.997 69.919 68.868 0.089 0.000 0.905 251 T HN 0.667 nan 8.240 nan 0.000 0.502 252 G N 2.944 111.615 108.800 -0.216 0.000 2.175 252 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 252 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 252 G C 0.911 175.754 174.900 -0.095 0.000 0.982 252 G CA 0.845 45.908 45.100 -0.061 0.000 0.641 252 G HN 0.888 nan 8.290 nan 0.000 0.527 253 T N -1.934 112.465 114.554 -0.258 0.000 3.098 253 T HA 0.437 4.787 4.350 -0.000 0.000 0.246 253 T C 2.284 176.840 174.700 -0.239 0.000 0.983 253 T CA 1.237 63.276 62.100 -0.101 0.000 1.094 253 T CB -0.173 68.675 68.868 -0.033 0.000 1.035 253 T HN 1.136 nan 8.240 nan 0.000 0.456 254 I N -4.017 116.309 120.570 -0.406 0.000 4.327 254 I HA 0.528 4.698 4.170 -0.000 0.000 0.331 254 I C 0.072 175.883 176.117 -0.509 0.000 1.348 254 I CA -0.898 60.217 61.300 -0.308 0.000 1.152 254 I CB 0.828 38.797 38.000 -0.052 0.000 1.151 254 I HN 0.237 nan 8.210 nan 0.000 0.410 255 W N 1.648 122.344 121.300 -1.007 0.000 2.781 255 W HA 0.399 5.059 4.660 0.000 0.000 0.333 255 W C -1.530 174.349 176.519 -1.066 0.000 1.047 255 W CA -0.596 56.199 57.345 -0.917 0.000 1.236 255 W CB 1.994 30.884 29.460 -0.949 0.000 1.394 255 W HN 0.000 nan 8.180 nan 0.000 0.466 256 F N 1.132 120.504 119.950 -0.963 0.000 2.819 256 F HA 0.128 4.655 4.527 -0.000 0.000 0.325 256 F C 1.214 176.753 175.800 -0.436 0.000 1.041 256 F CA -0.138 57.596 58.000 -0.443 0.000 1.184 256 F CB -0.093 38.721 39.000 -0.309 0.000 1.019 256 F HN -0.024 nan 8.300 nan 0.000 0.590 257 D N 0.354 120.301 120.400 -0.755 0.000 2.376 257 D HA 0.099 4.739 4.640 -0.000 0.000 0.281 257 D C 0.291 176.680 176.300 0.148 0.000 1.215 257 D CA -0.073 53.748 54.000 -0.298 0.000 1.062 257 D CB 0.062 40.663 40.800 -0.332 0.000 1.124 257 D HN -0.078 nan 8.370 nan 0.000 0.550 258 Q N -0.123 119.844 119.800 0.277 0.000 2.293 258 Q HA 0.023 4.363 4.340 -0.000 0.000 0.263 258 Q C 0.819 177.212 176.000 0.656 0.000 1.002 258 Q CA -0.019 56.034 55.803 0.417 0.000 0.910 258 Q CB 0.573 29.474 28.738 0.272 0.000 1.185 258 Q HN 0.535 nan 8.270 nan 0.000 0.401 259 W N 2.135 123.799 121.300 0.606 0.000 2.331 259 W HA -0.226 4.434 4.660 -0.000 0.000 0.291 259 W C 2.018 178.738 176.519 0.335 0.000 1.214 259 W CA 0.946 58.462 57.345 0.285 0.000 1.228 259 W CB 0.051 29.547 29.460 0.061 0.000 1.135 259 W HN 0.548 nan 8.180 nan 0.000 0.537 260 V N 0.839 121.023 119.914 0.451 0.000 2.469 260 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 260 V C 1.559 177.853 176.094 0.334 0.000 1.064 260 V CA 2.472 64.788 62.300 0.027 0.000 1.066 260 V CB -0.468 31.011 31.823 -0.574 0.000 0.667 260 V HN 0.070 nan 8.190 nan 0.000 0.461 261 D N -1.283 119.366 120.400 0.414 0.000 2.269 261 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 261 D C 1.564 178.164 176.300 0.500 0.000 0.963 261 D CA 1.247 55.498 54.000 0.418 0.000 0.864 261 D CB -0.315 40.729 40.800 0.407 0.000 0.936 261 D HN 0.806 nan 8.370 nan 0.000 0.505 262 W N 0.810 122.282 121.300 0.287 0.000 2.342 262 W HA -0.217 4.443 4.660 -0.000 0.000 0.297 262 W C 1.249 177.875 176.519 0.178 0.000 1.213 262 W CA 1.103 58.444 57.345 -0.006 0.000 1.251 262 W CB -0.636 28.454 29.460 -0.616 0.000 1.136 262 W HN -0.038 nan 8.180 nan 0.000 0.526 263 W N 0.841 122.294 121.300 0.256 0.000 2.721 263 W HA -0.120 4.540 4.660 -0.000 0.000 0.245 263 W C 2.230 178.631 176.519 -0.197 0.000 1.276 263 W CA 0.701 58.021 57.345 -0.042 0.000 1.342 263 W CB -0.770 28.770 29.460 0.133 0.000 1.135 263 W HN -0.070 nan 8.180 nan 0.000 0.654 264 Q N 0.207 120.065 119.800 0.097 0.000 2.291 264 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 264 Q C 2.149 178.128 176.000 -0.035 0.000 0.970 264 Q CA 1.500 57.335 55.803 0.053 0.000 0.876 264 Q CB -1.120 27.683 28.738 0.109 0.000 0.935 264 Q HN 0.717 nan 8.270 nan 0.000 0.455 265 W N -0.518 120.697 121.300 -0.141 0.000 2.342 265 W HA -0.194 4.465 4.660 -0.000 0.000 0.297 265 W C 1.554 178.048 176.519 -0.041 0.000 1.213 265 W CA 0.609 57.855 57.345 -0.165 0.000 1.251 265 W CB -1.323 27.924 29.460 -0.355 0.000 1.136 265 W HN 0.245 nan 8.180 nan 0.000 0.526 266 W N 2.517 122.961 121.300 -1.427 0.000 2.409 266 W HA -0.130 4.530 4.660 -0.000 0.000 0.299 266 W C 2.045 178.370 176.519 -0.323 0.000 1.203 266 W CA 2.080 58.701 57.345 -1.207 0.000 1.298 266 W CB -0.695 28.012 29.460 -1.255 0.000 1.127 266 W HN -0.219 nan 8.180 nan 0.000 0.528 267 V N 1.982 121.841 119.914 -0.093 0.000 2.427 267 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 267 V C 2.164 178.229 176.094 -0.050 0.000 1.051 267 V CA 1.745 64.003 62.300 -0.069 0.000 1.048 267 V CB -0.811 31.005 31.823 -0.010 0.000 0.666 267 V HN -0.067 nan 8.190 nan 0.000 0.456 268 K N 0.046 120.398 120.400 -0.081 0.000 2.487 268 K HA 0.148 4.468 4.320 -0.000 0.000 0.192 268 K C 0.292 176.751 176.600 -0.235 0.000 1.027 268 K CA -0.210 56.021 56.287 -0.094 0.000 1.054 268 K CB -0.515 31.959 32.500 -0.044 0.000 0.824 268 K HN 0.248 nan 8.250 nan 0.000 0.510 269 L N 2.202 123.168 121.223 -0.429 0.000 2.628 269 L HA -0.031 4.309 4.340 -0.000 0.000 0.274 269 L C -1.324 174.887 176.870 -1.098 0.000 1.209 269 L CA -0.948 53.286 54.840 -1.010 0.000 0.930 269 L CB -0.050 40.909 42.059 -1.834 0.000 1.183 269 L HN -0.017 nan 8.230 nan 0.000 0.492 270 P HA -0.272 nan 4.420 nan 0.000 0.222 270 P C 1.206 178.340 177.300 -0.276 0.000 1.159 270 P CA 2.456 65.344 63.100 -0.353 0.000 0.920 270 P CB -0.186 31.444 31.700 -0.117 0.000 0.793 271 W N -1.013 120.091 121.300 -0.326 0.000 2.374 271 W HA -0.076 4.584 4.660 -0.000 0.000 0.288 271 W C 1.308 177.760 176.519 -0.111 0.000 1.218 271 W CA 0.841 58.028 57.345 -0.264 0.000 1.245 271 W CB -1.782 27.462 29.460 -0.360 0.000 1.126 271 W HN 0.173 nan 8.180 nan 0.000 0.545 272 W N -1.285 119.837 121.300 -0.297 0.000 2.714 272 W HA 0.663 5.323 4.660 -0.000 0.000 0.353 272 W C 1.635 178.024 176.519 -0.218 0.000 0.999 272 W CA -1.031 56.208 57.345 -0.177 0.000 1.629 272 W CB -1.263 28.107 29.460 -0.151 0.000 1.106 272 W HN -0.056 nan 8.180 nan 0.000 0.545 273 A N 2.079 124.965 122.820 0.109 0.000 1.948 273 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 273 A C 1.557 179.155 177.584 0.023 0.000 1.177 273 A CA 2.229 54.291 52.037 0.043 0.000 0.636 273 A CB -0.923 18.034 19.000 -0.073 0.000 0.815 273 A HN 0.520 nan 8.150 nan 0.000 0.449 274 N N -1.151 117.564 118.700 0.025 0.000 2.203 274 N HA 0.297 5.037 4.740 -0.000 0.000 0.207 274 N C -0.488 175.039 175.510 0.029 0.000 1.130 274 N CA -0.281 52.780 53.050 0.019 0.000 0.861 274 N CB 0.405 38.900 38.487 0.012 0.000 1.005 274 N HN 0.413 nan 8.380 nan 0.000 0.507 275 I N 3.411 124.011 120.570 0.050 0.000 2.587 275 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 275 I C -1.687 174.442 176.117 0.020 0.000 1.134 275 I CA -1.497 59.831 61.300 0.047 0.000 1.410 275 I CB 0.206 38.252 38.000 0.078 0.000 1.392 275 I HN -0.068 nan 8.210 nan 0.000 0.545 276 P HA 0.306 nan 4.420 nan 0.000 0.272 276 P C 0.096 177.396 177.300 -0.001 0.000 1.223 276 P CA 0.294 63.397 63.100 0.005 0.000 0.784 276 P CB 1.168 32.873 31.700 0.007 0.000 0.923 277 G N -0.382 108.414 108.800 -0.008 0.000 2.525 277 G HA2 0.408 4.368 3.960 -0.000 0.000 0.685 277 G HA3 0.408 4.368 3.960 -0.000 0.000 0.685 277 G C -0.050 174.834 174.900 -0.025 0.000 1.290 277 G CA 0.087 45.179 45.100 -0.013 0.000 0.915 277 G HN 1.029 nan 8.290 nan 0.000 0.548 278 G N -1.252 107.532 108.800 -0.027 0.000 2.569 278 G HA2 0.013 3.973 3.960 -0.000 0.000 0.259 278 G HA3 0.013 3.973 3.960 -0.000 0.000 0.259 278 G C 1.011 175.891 174.900 -0.033 0.000 1.263 278 G CA 0.771 45.848 45.100 -0.038 0.000 0.928 278 G HN 1.589 nan 8.290 nan 0.000 0.572 279 I N 0.980 121.525 120.570 -0.041 0.000 2.429 279 I HA 0.040 4.210 4.170 -0.000 0.000 0.247 279 I C 1.952 178.053 176.117 -0.028 0.000 1.099 279 I CA 1.349 62.630 61.300 -0.031 0.000 1.422 279 I CB -0.999 36.981 38.000 -0.033 0.000 1.112 279 I HN 0.483 nan 8.210 nan 0.000 0.430 280 N N 1.179 119.855 118.700 -0.040 0.000 2.276 280 N HA 0.166 4.906 4.740 -0.000 0.000 0.212 280 N C 0.640 176.131 175.510 -0.032 0.000 1.127 280 N CA 0.126 53.156 53.050 -0.033 0.000 0.834 280 N CB 1.272 39.734 38.487 -0.041 0.000 1.014 280 N HN 0.267 nan 8.380 nan 0.000 0.491 281 G N 0.000 108.782 108.800 -0.030 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925