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 3bki_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.705 174.700 0.008 0.000 1.109 5 T CA 0.000 62.123 62.100 0.039 0.000 1.349 5 T CB 0.000 68.885 68.868 0.029 0.000 0.612 6 V N 3.584 123.498 119.914 0.000 0.000 2.470 6 V HA 0.226 4.346 4.120 0.001 0.000 0.276 6 V C 0.573 176.654 176.094 -0.022 0.000 1.040 6 V CA -0.364 61.860 62.300 -0.125 0.000 1.008 6 V CB 1.193 32.721 31.823 -0.491 0.000 0.990 6 V HN 0.731 nan 8.190 nan 0.000 0.477 7 V N 6.905 126.791 119.914 -0.046 0.000 2.427 7 V HA 0.175 4.296 4.120 0.001 0.000 0.268 7 V C 0.173 176.256 176.094 -0.019 0.000 1.046 7 V CA -0.180 62.116 62.300 -0.007 0.000 0.970 7 V CB 1.356 33.168 31.823 -0.018 0.000 1.001 7 V HN 0.609 nan 8.190 nan 0.000 0.476 8 V N 4.673 124.608 119.914 0.034 0.000 2.350 8 V HA 0.288 4.408 4.120 0.001 0.000 0.276 8 V C 0.497 176.583 176.094 -0.014 0.000 1.028 8 V CA -0.226 62.079 62.300 0.009 0.000 0.860 8 V CB 1.610 33.472 31.823 0.065 0.000 0.990 8 V HN 0.904 nan 8.190 nan 0.000 0.453 9 T N 4.046 118.574 114.554 -0.045 0.000 2.856 9 T HA 0.547 4.898 4.350 0.001 0.000 0.292 9 T C -0.119 174.535 174.700 -0.077 0.000 0.980 9 T CA 0.188 62.253 62.100 -0.059 0.000 1.091 9 T CB 1.119 69.953 68.868 -0.057 0.000 0.936 9 T HN 0.907 nan 8.240 nan 0.000 0.503 10 T N 3.606 118.094 114.554 -0.111 0.000 2.754 10 T HA 0.689 5.040 4.350 0.001 0.000 0.296 10 T C -1.674 172.922 174.700 -0.174 0.000 1.205 10 T CA -0.712 61.309 62.100 -0.132 0.000 1.009 10 T CB 1.170 69.952 68.868 -0.143 0.000 1.368 10 T HN 0.673 nan 8.240 nan 0.000 0.509 11 I N 1.463 121.919 120.570 -0.190 0.000 2.769 11 I HA 0.517 4.687 4.170 0.001 0.000 0.298 11 I C -1.117 174.892 176.117 -0.180 0.000 1.128 11 I CA -1.290 59.876 61.300 -0.225 0.000 1.031 11 I CB 1.768 39.548 38.000 -0.366 0.000 1.235 11 I HN 0.583 nan 8.210 nan 0.000 0.423 12 L N 6.012 127.140 121.223 -0.158 0.000 2.448 12 L HA 0.253 4.594 4.340 0.001 0.000 0.278 12 L C -0.561 176.270 176.870 -0.064 0.000 1.201 12 L CA 0.344 55.119 54.840 -0.108 0.000 1.036 12 L CB -0.300 41.709 42.059 -0.083 0.000 1.325 12 L HN 0.500 nan 8.230 nan 0.000 0.441 13 E N 1.761 121.945 120.200 -0.026 0.000 2.260 13 E HA 0.305 4.656 4.350 0.001 0.000 0.266 13 E C -0.995 175.629 176.600 0.039 0.000 0.887 13 E CA -0.423 56.006 56.400 0.049 0.000 0.777 13 E CB 1.525 31.296 29.700 0.118 0.000 1.205 13 E HN 0.292 nan 8.360 nan 0.000 0.414 14 S N 5.529 121.183 115.700 -0.078 0.000 2.565 14 S HA 0.273 4.743 4.470 0.001 0.000 0.276 14 S C -1.876 172.213 174.600 -0.853 0.000 1.326 14 S CA -0.919 57.081 58.200 -0.335 0.000 1.045 14 S CB 1.066 64.168 63.200 -0.165 0.000 0.918 14 S HN 0.547 nan 8.310 nan 0.000 0.505 15 P HA 0.179 nan 4.420 nan 0.000 0.259 15 P C -0.081 176.712 177.300 -0.844 0.000 1.530 15 P CA -0.034 62.462 63.100 -1.006 0.000 1.022 15 P CB -0.037 31.031 31.700 -1.054 0.000 1.514 16 Y N 0.173 120.235 120.300 -0.397 0.000 2.133 16 Y HA -0.024 4.527 4.550 0.001 0.000 0.287 16 Y C 1.481 177.219 175.900 -0.269 0.000 1.134 16 Y CA 1.049 59.016 58.100 -0.223 0.000 1.133 16 Y CB -0.395 38.002 38.460 -0.105 0.000 0.987 16 Y HN -0.231 nan 8.280 nan 0.000 0.502 17 V N 1.093 120.953 119.914 -0.091 0.000 2.668 17 V HA 0.405 4.526 4.120 0.001 0.000 0.304 17 V C -0.630 175.396 176.094 -0.113 0.000 1.071 17 V CA -0.993 61.225 62.300 -0.136 0.000 0.894 17 V CB 1.921 33.647 31.823 -0.162 0.000 1.008 17 V HN 0.087 nan 8.190 nan 0.000 0.425 18 M N 4.608 124.171 119.600 -0.062 0.000 2.484 18 M HA 0.613 5.093 4.480 0.001 0.000 0.289 18 M C -1.085 175.278 176.300 0.106 0.000 1.206 18 M CA -0.747 54.552 55.300 -0.001 0.000 0.892 18 M CB 2.498 35.080 32.600 -0.031 0.000 1.712 18 M HN 0.351 nan 8.290 nan 0.000 0.462 19 M N 2.199 121.846 119.600 0.079 0.000 2.188 19 M HA 0.277 4.757 4.480 0.001 0.000 0.354 19 M C -0.210 176.138 176.300 0.080 0.000 1.342 19 M CA 0.221 55.541 55.300 0.034 0.000 1.117 19 M CB -0.244 32.238 32.600 -0.197 0.000 1.670 19 M HN 0.527 nan 8.290 nan 0.000 0.466 20 K N 2.657 123.118 120.400 0.101 0.000 2.448 20 K HA 0.007 4.328 4.320 0.001 0.000 0.278 20 K C 0.954 177.666 176.600 0.187 0.000 1.009 20 K CA 0.048 56.412 56.287 0.128 0.000 0.995 20 K CB 0.921 33.479 32.500 0.097 0.000 0.917 20 K HN 0.498 nan 8.250 nan 0.000 0.481 21 K N 1.475 121.960 120.400 0.141 0.000 2.160 21 K HA -0.189 4.132 4.320 0.001 0.000 0.206 21 K C 1.107 177.744 176.600 0.061 0.000 1.047 21 K CA 1.671 58.036 56.287 0.130 0.000 0.930 21 K CB -0.106 32.441 32.500 0.077 0.000 0.720 21 K HN 0.580 nan 8.250 nan 0.000 0.450 22 N N 0.833 119.548 118.700 0.024 0.000 2.346 22 N HA -0.057 4.684 4.740 0.001 0.000 0.225 22 N C 0.833 176.283 175.510 -0.099 0.000 1.144 22 N CA 0.150 53.165 53.050 -0.058 0.000 0.837 22 N CB -0.486 37.986 38.487 -0.025 0.000 1.069 22 N HN 0.449 nan 8.380 nan 0.000 0.487 23 H N -0.437 118.612 119.070 -0.036 0.000 2.457 23 H HA 0.040 4.596 4.556 0.001 0.000 0.297 23 H C 1.037 176.323 175.328 -0.070 0.000 1.092 23 H CA 1.281 57.283 56.048 -0.076 0.000 1.309 23 H CB 0.010 29.713 29.762 -0.099 0.000 1.382 23 H HN 0.097 nan 8.280 nan 0.000 0.535 24 E N 0.516 120.383 120.200 -0.555 0.000 2.338 24 E HA -0.073 4.278 4.350 0.001 0.000 0.197 24 E C 1.409 177.929 176.600 -0.133 0.000 1.007 24 E CA 0.825 57.057 56.400 -0.281 0.000 0.849 24 E CB -0.046 29.473 29.700 -0.301 0.000 0.774 24 E HN 0.712 nan 8.360 nan 0.000 0.506 25 M N 0.209 119.737 119.600 -0.121 0.000 2.431 25 M HA 0.180 4.661 4.480 0.001 0.000 0.237 25 M C 0.359 176.628 176.300 -0.051 0.000 1.130 25 M CA 0.143 55.400 55.300 -0.071 0.000 1.002 25 M CB 0.459 33.022 32.600 -0.062 0.000 1.524 25 M HN -0.124 nan 8.290 nan 0.000 0.482 26 L N -0.611 120.581 121.223 -0.052 0.000 2.271 26 L HA 0.617 4.958 4.340 0.001 0.000 0.265 26 L C -0.053 176.786 176.870 -0.052 0.000 1.013 26 L CA -1.009 53.803 54.840 -0.046 0.000 0.820 26 L CB 1.514 43.543 42.059 -0.050 0.000 1.352 26 L HN -0.044 nan 8.230 nan 0.000 0.443 27 E N -0.293 119.873 120.200 -0.056 0.000 2.367 27 E HA 0.451 4.801 4.350 0.001 0.000 0.273 27 E C -0.069 176.492 176.600 -0.065 0.000 0.903 27 E CA -0.003 56.365 56.400 -0.053 0.000 0.764 27 E CB 2.158 31.838 29.700 -0.034 0.000 1.252 27 E HN 0.736 nan 8.360 nan 0.000 0.446 28 G N 3.032 111.801 108.800 -0.051 0.000 2.652 28 G HA2 -0.413 3.547 3.960 0.001 0.000 0.318 28 G HA3 -0.413 3.547 3.960 0.001 0.000 0.318 28 G C 0.779 175.666 174.900 -0.023 0.000 1.295 28 G CA 0.695 45.782 45.100 -0.022 0.000 0.999 28 G HN 0.583 nan 8.290 nan 0.000 0.548 29 N N 1.528 120.240 118.700 0.020 0.000 2.430 29 N HA -0.046 4.695 4.740 0.001 0.000 0.186 29 N C 1.820 177.366 175.510 0.059 0.000 1.032 29 N CA 1.427 54.541 53.050 0.106 0.000 0.893 29 N CB -0.166 38.334 38.487 0.022 0.000 0.957 29 N HN 0.587 nan 8.380 nan 0.000 0.442 30 E N 0.408 120.586 120.200 -0.037 0.000 2.482 30 E HA 0.010 4.360 4.350 0.001 0.000 0.196 30 E C 1.451 177.985 176.600 -0.111 0.000 1.047 30 E CA 0.101 56.478 56.400 -0.039 0.000 0.869 30 E CB 0.045 29.727 29.700 -0.030 0.000 0.836 30 E HN 0.427 nan 8.360 nan 0.000 0.520 31 R N -0.293 120.021 120.500 -0.311 0.000 2.189 31 R HA -0.031 4.310 4.340 0.001 0.000 0.218 31 R C 0.197 176.220 176.300 -0.463 0.000 1.074 31 R CA 0.691 56.509 56.100 -0.470 0.000 0.991 31 R CB 0.096 29.907 30.300 -0.814 0.000 0.883 31 R HN 0.087 nan 8.270 nan 0.000 0.457 32 Y N 0.338 120.660 120.300 0.036 0.000 2.567 32 Y HA 0.348 4.898 4.550 0.001 0.000 0.333 32 Y C 0.105 176.018 175.900 0.022 0.000 1.106 32 Y CA -1.620 56.487 58.100 0.011 0.000 1.157 32 Y CB 1.213 39.669 38.460 -0.007 0.000 1.277 32 Y HN -0.013 nan 8.280 nan 0.000 0.490 33 E N -0.249 120.040 120.200 0.150 0.000 2.433 33 E HA 0.827 5.177 4.350 0.001 0.000 0.278 33 E C -0.772 175.665 176.600 -0.272 0.000 0.976 33 E CA -1.231 55.207 56.400 0.063 0.000 0.793 33 E CB 2.575 32.397 29.700 0.204 0.000 1.311 33 E HN 0.945 nan 8.360 nan 0.000 0.460 34 G N -0.065 108.313 108.800 -0.704 0.000 2.359 34 G HA2 -0.103 3.857 3.960 0.001 0.000 0.314 34 G HA3 -0.103 3.857 3.960 0.001 0.000 0.314 34 G C -0.677 173.530 174.900 -1.155 0.000 1.364 34 G CA -0.323 43.887 45.100 -1.483 0.000 0.978 34 G HN 0.614 nan 8.290 nan 0.000 0.615 35 Y N -0.047 119.465 120.300 -1.313 0.000 2.128 35 Y HA -0.115 4.435 4.550 0.001 0.000 0.284 35 Y C 2.954 178.781 175.900 -0.122 0.000 1.154 35 Y CA 3.074 60.910 58.100 -0.439 0.000 1.149 35 Y CB -0.448 37.968 38.460 -0.073 0.000 0.976 35 Y HN 0.556 nan 8.280 nan 0.000 0.505 36 C N -0.912 118.492 119.300 0.173 0.000 2.446 36 C HA -0.073 4.387 4.460 0.001 0.000 0.279 36 C C 2.763 177.716 174.990 -0.061 0.000 1.366 36 C CA 0.764 59.828 59.018 0.076 0.000 1.763 36 C CB -1.177 26.640 27.740 0.128 0.000 1.929 36 C HN 0.513 nan 8.230 nan 0.000 0.509 37 V N 1.390 121.262 119.914 -0.070 0.000 2.261 37 V HA -0.222 3.898 4.120 0.001 0.000 0.246 37 V C 2.151 178.251 176.094 0.010 0.000 1.047 37 V CA 2.290 64.587 62.300 -0.005 0.000 1.015 37 V CB -0.708 31.131 31.823 0.028 0.000 0.642 37 V HN 0.446 nan 8.190 nan 0.000 0.446 38 D N -0.082 120.317 120.400 -0.002 0.000 2.117 38 D HA -0.147 4.493 4.640 0.001 0.000 0.197 38 D C 1.972 178.221 176.300 -0.086 0.000 0.987 38 D CA 1.165 55.180 54.000 0.024 0.000 0.829 38 D CB -0.385 40.485 40.800 0.117 0.000 0.961 38 D HN 0.331 nan 8.370 nan 0.000 0.460 39 L N 0.975 122.072 121.223 -0.210 0.000 2.046 39 L HA -0.076 4.265 4.340 0.001 0.000 0.208 39 L C 2.111 178.859 176.870 -0.203 0.000 1.077 39 L CA 1.730 56.414 54.840 -0.260 0.000 0.747 39 L CB -0.867 40.952 42.059 -0.400 0.000 0.896 39 L HN -0.021 nan 8.230 nan 0.000 0.432 40 A N -0.429 122.275 122.820 -0.194 0.000 1.908 40 A HA -0.150 4.171 4.320 0.001 0.000 0.218 40 A C 2.479 179.851 177.584 -0.352 0.000 1.181 40 A CA 2.018 53.879 52.037 -0.294 0.000 0.627 40 A CB -1.236 17.596 19.000 -0.280 0.000 0.818 40 A HN 0.587 nan 8.150 nan 0.000 0.445 41 A N -0.390 122.358 122.820 -0.119 0.000 1.883 41 A HA -0.190 4.130 4.320 0.001 0.000 0.217 41 A C 1.980 179.524 177.584 -0.066 0.000 1.186 41 A CA 1.762 53.803 52.037 0.007 0.000 0.624 41 A CB -0.482 18.576 19.000 0.097 0.000 0.822 41 A HN 0.520 nan 8.150 nan 0.000 0.444 42 E N -0.148 120.017 120.200 -0.057 0.000 2.051 42 E HA -0.150 4.201 4.350 0.001 0.000 0.192 42 E C 2.115 178.722 176.600 0.013 0.000 0.991 42 E CA 1.033 57.442 56.400 0.015 0.000 0.799 42 E CB -0.387 29.320 29.700 0.013 0.000 0.748 42 E HN 0.569 nan 8.360 nan 0.000 0.449 43 I N 1.303 121.805 120.570 -0.115 0.000 2.127 43 I HA -0.247 3.924 4.170 0.001 0.000 0.241 43 I C 2.553 178.450 176.117 -0.366 0.000 1.075 43 I CA 1.181 62.394 61.300 -0.144 0.000 1.334 43 I CB -1.459 36.470 38.000 -0.118 0.000 1.040 43 I HN -0.035 nan 8.210 nan 0.000 0.405 44 A N 1.013 123.451 122.820 -0.636 0.000 1.892 44 A HA -0.298 4.022 4.320 0.001 0.000 0.218 44 A C 2.474 179.706 177.584 -0.587 0.000 1.188 44 A CA 2.395 53.759 52.037 -1.120 0.000 0.631 44 A CB -0.723 17.893 19.000 -0.641 0.000 0.822 44 A HN 0.466 nan 8.150 nan 0.000 0.447 45 K N -1.153 119.069 120.400 -0.298 0.000 2.009 45 K HA -0.244 4.076 4.320 0.001 0.000 0.210 45 K C 1.777 178.203 176.600 -0.289 0.000 1.049 45 K CA 1.991 58.129 56.287 -0.248 0.000 0.929 45 K CB -0.357 32.007 32.500 -0.227 0.000 0.714 45 K HN 0.634 nan 8.250 nan 0.000 0.440 46 H N -1.366 117.603 119.070 -0.168 0.000 2.546 46 H HA 0.041 4.597 4.556 0.001 0.000 0.277 46 H C 1.252 176.519 175.328 -0.102 0.000 1.004 46 H CA 1.055 57.036 56.048 -0.112 0.000 1.231 46 H CB 0.204 29.917 29.762 -0.081 0.000 1.382 46 H HN 0.239 nan 8.280 nan 0.000 0.580 47 C N -0.885 118.362 119.300 -0.088 0.000 3.228 47 C HA 0.402 4.863 4.460 0.001 0.000 0.290 47 C C 1.561 176.541 174.990 -0.017 0.000 1.301 47 C CA 0.366 59.373 59.018 -0.019 0.000 1.703 47 C CB -0.273 27.509 27.740 0.071 0.000 2.141 47 C HN 0.786 nan 8.230 nan 0.000 0.656 48 G N 2.113 110.833 108.800 -0.132 0.000 2.272 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.280 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.280 48 G C -0.334 174.597 174.900 0.051 0.000 1.067 48 G CA 0.676 45.742 45.100 -0.056 0.000 0.902 48 G HN 0.727 nan 8.290 nan 0.000 0.500 49 F N -1.897 118.085 119.950 0.053 0.000 2.631 49 F HA 0.915 5.443 4.527 0.001 0.000 0.328 49 F C -0.167 175.717 175.800 0.140 0.000 1.067 49 F CA -2.611 55.434 58.000 0.074 0.000 0.969 49 F CB 1.422 40.459 39.000 0.062 0.000 1.332 49 F HN 0.127 nan 8.300 nan 0.000 0.490 50 K N 0.982 121.689 120.400 0.511 0.000 2.156 50 K HA 0.588 4.909 4.320 0.001 0.000 0.254 50 K C -1.837 175.058 176.600 0.493 0.000 0.950 50 K CA -0.606 55.892 56.287 0.352 0.000 0.849 50 K CB 1.576 34.168 32.500 0.152 0.000 1.100 50 K HN 0.847 nan 8.250 nan 0.000 0.434 51 Y N -0.457 119.971 120.300 0.213 0.000 2.670 51 Y HA 0.498 5.048 4.550 0.001 0.000 0.334 51 Y C -1.781 174.180 175.900 0.102 0.000 1.185 51 Y CA -1.295 56.908 58.100 0.171 0.000 1.053 51 Y CB 1.243 39.874 38.460 0.286 0.000 1.298 51 Y HN 0.436 nan 8.280 nan 0.000 0.459 52 K N 2.541 123.042 120.400 0.168 0.000 2.507 52 K HA 0.540 4.861 4.320 0.001 0.000 0.252 52 K C -1.901 174.813 176.600 0.191 0.000 0.943 52 K CA -0.597 55.743 56.287 0.087 0.000 0.808 52 K CB 1.341 33.869 32.500 0.047 0.000 1.142 52 K HN 0.891 nan 8.250 nan 0.000 0.426 53 L N 3.711 125.063 121.223 0.215 0.000 2.331 53 L HA 0.320 4.660 4.340 0.001 0.000 0.278 53 L C 0.274 177.192 176.870 0.079 0.000 1.106 53 L CA -0.238 54.696 54.840 0.157 0.000 0.824 53 L CB 1.225 43.379 42.059 0.158 0.000 1.142 53 L HN 0.745 nan 8.230 nan 0.000 0.443 54 T N 0.605 115.157 114.554 -0.003 0.000 2.886 54 T HA 0.550 4.901 4.350 0.001 0.000 0.292 54 T C -0.357 174.285 174.700 -0.098 0.000 1.012 54 T CA -0.878 61.212 62.100 -0.017 0.000 0.982 54 T CB 1.715 70.587 68.868 0.006 0.000 1.018 54 T HN 0.137 nan 8.240 nan 0.000 0.451 55 I N 3.181 123.685 120.570 -0.110 0.000 2.416 55 I HA 0.163 4.333 4.170 0.001 0.000 0.288 55 I C 1.149 177.212 176.117 -0.088 0.000 1.051 55 I CA -0.953 60.261 61.300 -0.143 0.000 1.375 55 I CB 0.999 38.920 38.000 -0.133 0.000 1.407 55 I HN 0.677 nan 8.210 nan 0.000 0.516 56 V N 7.949 127.802 119.914 -0.102 0.000 2.583 56 V HA -0.014 4.106 4.120 0.001 0.000 0.302 56 V C 1.670 177.731 176.094 -0.055 0.000 1.033 56 V CA 0.950 63.206 62.300 -0.074 0.000 1.194 56 V CB 0.788 32.553 31.823 -0.097 0.000 0.879 56 V HN 1.048 nan 8.190 nan 0.000 0.482 57 G N 5.204 113.987 108.800 -0.028 0.000 2.469 57 G HA2 -0.271 3.690 3.960 0.001 0.000 0.219 57 G HA3 -0.271 3.690 3.960 0.001 0.000 0.219 57 G C 0.901 175.790 174.900 -0.018 0.000 1.150 57 G CA 0.980 46.070 45.100 -0.017 0.000 0.763 57 G HN 1.033 nan 8.290 nan 0.000 0.561 58 D N -0.745 119.645 120.400 -0.017 0.000 2.328 58 D HA 0.238 4.878 4.640 0.001 0.000 0.221 58 D C 1.645 177.924 176.300 -0.034 0.000 1.072 58 D CA 0.421 54.413 54.000 -0.014 0.000 0.850 58 D CB -0.623 40.180 40.800 0.005 0.000 0.922 58 D HN 0.508 nan 8.370 nan 0.000 0.516 59 G N 0.298 109.060 108.800 -0.064 0.000 2.203 59 G HA2 -0.342 3.618 3.960 0.001 0.000 0.263 59 G HA3 -0.342 3.618 3.960 0.001 0.000 0.263 59 G C 0.084 174.893 174.900 -0.151 0.000 1.012 59 G CA 0.687 45.725 45.100 -0.104 0.000 0.749 59 G HN 0.522 nan 8.290 nan 0.000 0.512 60 K N -1.940 118.381 120.400 -0.133 0.000 2.295 60 K HA 0.649 4.969 4.320 0.001 0.000 0.239 60 K C 0.669 177.147 176.600 -0.203 0.000 0.991 60 K CA -1.089 55.115 56.287 -0.137 0.000 0.845 60 K CB 1.126 33.627 32.500 0.002 0.000 1.197 60 K HN -0.001 nan 8.250 nan 0.000 0.441 61 Y N 0.417 120.741 120.300 0.039 0.000 2.176 61 Y HA 0.098 4.648 4.550 0.001 0.000 0.291 61 Y C 1.040 176.995 175.900 0.090 0.000 1.122 61 Y CA 1.114 59.239 58.100 0.042 0.000 1.128 61 Y CB 0.548 39.033 38.460 0.041 0.000 1.005 61 Y HN 0.761 nan 8.280 nan 0.000 0.509 62 G N -0.532 108.444 108.800 0.293 0.000 2.404 62 G HA2 0.452 4.412 3.960 0.001 0.000 0.230 62 G HA3 0.452 4.412 3.960 0.001 0.000 0.230 62 G C -1.713 173.424 174.900 0.394 0.000 1.516 62 G CA -0.510 44.783 45.100 0.323 0.000 1.026 62 G HN 0.459 nan 8.290 nan 0.000 0.660 63 A N 2.685 125.694 122.820 0.315 0.000 2.587 63 A HA 0.938 5.258 4.320 0.001 0.000 0.293 63 A C -0.381 177.030 177.584 -0.288 0.000 1.087 63 A CA -0.836 51.254 52.037 0.088 0.000 0.692 63 A CB 1.903 20.926 19.000 0.039 0.000 1.291 63 A HN 0.838 nan 8.150 nan 0.000 0.407 64 R N 1.478 121.500 120.500 -0.797 0.000 2.255 64 R HA 0.192 4.532 4.340 0.001 0.000 0.326 64 R C -1.104 174.918 176.300 -0.465 0.000 0.986 64 R CA -0.498 54.991 56.100 -1.018 0.000 0.847 64 R CB 0.914 30.251 30.300 -1.605 0.000 1.111 64 R HN 0.908 nan 8.270 nan 0.000 0.452 65 D N 3.011 123.229 120.400 -0.304 0.000 2.487 65 D HA -0.044 4.596 4.640 0.001 0.000 0.243 65 D C 0.761 176.958 176.300 -0.170 0.000 1.154 65 D CA 0.308 54.205 54.000 -0.171 0.000 0.876 65 D CB 1.332 42.064 40.800 -0.113 0.000 1.161 65 D HN 0.642 nan 8.370 nan 0.000 0.478 66 A N 4.313 127.058 122.820 -0.126 0.000 2.070 66 A HA -0.161 4.159 4.320 0.001 0.000 0.220 66 A C 1.502 179.042 177.584 -0.074 0.000 1.159 66 A CA 1.187 53.163 52.037 -0.102 0.000 0.656 66 A CB 0.134 19.090 19.000 -0.073 0.000 0.800 66 A HN 0.594 nan 8.150 nan 0.000 0.453 67 D N -1.724 118.638 120.400 -0.064 0.000 2.490 67 D HA 0.002 4.643 4.640 0.001 0.000 0.244 67 D C 1.671 177.945 176.300 -0.043 0.000 0.979 67 D CA 1.462 55.435 54.000 -0.045 0.000 0.924 67 D CB -0.579 40.200 40.800 -0.035 0.000 1.075 67 D HN 0.281 nan 8.370 nan 0.000 0.488 68 T N 1.249 115.772 114.554 -0.051 0.000 3.035 68 T HA -0.059 4.291 4.350 0.001 0.000 0.268 68 T C 0.708 175.382 174.700 -0.044 0.000 1.109 68 T CA 0.440 62.514 62.100 -0.044 0.000 1.119 68 T CB 0.189 69.029 68.868 -0.046 0.000 0.900 68 T HN 0.009 nan 8.240 nan 0.000 0.503 69 K N 0.046 120.400 120.400 -0.076 0.000 3.193 69 K HA -0.159 4.161 4.320 0.001 0.000 0.294 69 K C -0.047 176.512 176.600 -0.068 0.000 1.185 69 K CA 0.526 56.761 56.287 -0.087 0.000 0.866 69 K CB -2.400 30.092 32.500 -0.013 0.000 1.227 69 K HN 0.460 nan 8.250 nan 0.000 0.467 70 I N 0.300 120.833 120.570 -0.062 0.000 2.396 70 I HA 0.169 4.339 4.170 0.001 0.000 0.292 70 I C 0.557 176.685 176.117 0.018 0.000 0.999 70 I CA -0.672 60.665 61.300 0.062 0.000 1.310 70 I CB 0.547 38.556 38.000 0.015 0.000 1.404 70 I HN -0.052 nan 8.210 nan 0.000 0.496 71 W N 5.921 127.397 121.300 0.293 0.000 2.351 71 W HA 0.218 4.878 4.660 0.000 0.000 0.311 71 W C 0.446 177.090 176.519 0.210 0.000 1.168 71 W CA -0.167 57.292 57.345 0.191 0.000 1.200 71 W CB 0.676 30.184 29.460 0.080 0.000 1.221 71 W HN 0.508 nan 8.180 nan 0.000 0.519 72 N N 1.593 120.484 118.700 0.317 0.000 2.725 72 N HA 0.768 5.508 4.740 0.001 0.000 0.312 72 N C 0.678 176.315 175.510 0.211 0.000 1.295 72 N CA 0.118 53.297 53.050 0.216 0.000 0.914 72 N CB -0.102 38.454 38.487 0.114 0.000 1.177 72 N HN 0.685 nan 8.380 nan 0.000 0.601 73 G N -0.607 108.267 108.800 0.124 0.000 2.575 73 G HA2 -0.323 3.638 3.960 0.001 0.000 0.267 73 G HA3 -0.323 3.638 3.960 0.001 0.000 0.267 73 G C 0.692 175.627 174.900 0.059 0.000 1.264 73 G CA 0.653 45.797 45.100 0.073 0.000 0.935 73 G HN 0.665 nan 8.290 nan 0.000 0.568 74 M N -0.625 118.988 119.600 0.022 0.000 2.175 74 M HA -0.074 4.406 4.480 0.001 0.000 0.264 74 M C 2.809 179.099 176.300 -0.017 0.000 1.063 74 M CA 1.838 57.133 55.300 -0.007 0.000 1.119 74 M CB -0.498 32.090 32.600 -0.021 0.000 1.377 74 M HN 0.364 nan 8.290 nan 0.000 0.415 75 V N 0.377 120.302 119.914 0.019 0.000 2.287 75 V HA -0.224 3.896 4.120 0.001 0.000 0.248 75 V C 2.578 178.595 176.094 -0.128 0.000 1.053 75 V CA 2.275 64.521 62.300 -0.090 0.000 1.027 75 V CB -1.617 30.184 31.823 -0.037 0.000 0.646 75 V HN 0.631 nan 8.190 nan 0.000 0.447 76 G N -0.778 108.065 108.800 0.071 0.000 2.422 76 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 76 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 76 G C 1.449 176.388 174.900 0.066 0.000 1.146 76 G CA 0.785 45.965 45.100 0.133 0.000 0.769 76 G HN 0.573 nan 8.290 nan 0.000 0.547 77 E N 0.005 120.237 120.200 0.053 0.000 2.110 77 E HA -0.068 4.282 4.350 0.001 0.000 0.193 77 E C 2.542 179.113 176.600 -0.050 0.000 0.988 77 E CA 0.579 56.997 56.400 0.030 0.000 0.804 77 E CB -0.148 29.556 29.700 0.006 0.000 0.745 77 E HN 0.433 nan 8.360 nan 0.000 0.458 78 L N 0.263 121.409 121.223 -0.130 0.000 2.068 78 L HA -0.122 4.218 4.340 0.001 0.000 0.204 78 L C 2.483 179.201 176.870 -0.254 0.000 1.076 78 L CA 0.533 55.261 54.840 -0.186 0.000 0.753 78 L CB -0.346 41.571 42.059 -0.235 0.000 0.910 78 L HN 0.003 nan 8.230 nan 0.000 0.439 79 V N -1.068 118.607 119.914 -0.399 0.000 2.407 79 V HA -0.284 3.837 4.120 0.001 0.000 0.248 79 V C 1.802 177.565 176.094 -0.552 0.000 1.055 79 V CA 1.684 63.643 62.300 -0.570 0.000 1.049 79 V CB -0.689 30.616 31.823 -0.864 0.000 0.662 79 V HN 0.366 nan 8.190 nan 0.000 0.455 80 Y N 0.273 120.553 120.300 -0.034 0.000 2.466 80 Y HA 0.473 5.023 4.550 0.000 0.000 0.272 80 Y C 1.867 177.754 175.900 -0.022 0.000 1.169 80 Y CA -0.011 58.083 58.100 -0.011 0.000 1.285 80 Y CB -0.218 38.251 38.460 0.015 0.000 1.078 80 Y HN 0.306 nan 8.280 nan 0.000 0.523 81 G N 0.200 109.010 108.800 0.017 0.000 2.136 81 G HA2 -0.326 3.634 3.960 0.001 0.000 0.242 81 G HA3 -0.326 3.634 3.960 0.001 0.000 0.242 81 G C 1.174 176.080 174.900 0.010 0.000 0.989 81 G CA 0.456 45.558 45.100 0.002 0.000 0.682 81 G HN 0.445 nan 8.290 nan 0.000 0.522 82 K N -0.212 120.202 120.400 0.024 0.000 2.361 82 K HA 0.530 4.850 4.320 0.001 0.000 0.196 82 K C 1.155 177.749 176.600 -0.010 0.000 1.039 82 K CA 1.010 57.308 56.287 0.018 0.000 1.001 82 K CB 0.424 32.950 32.500 0.043 0.000 0.795 82 K HN 0.761 nan 8.250 nan 0.000 0.495 83 A N 0.394 123.194 122.820 -0.033 0.000 2.566 83 A HA 0.335 4.655 4.320 0.001 0.000 0.292 83 A C -0.830 176.705 177.584 -0.081 0.000 1.112 83 A CA -0.770 51.236 52.037 -0.052 0.000 0.707 83 A CB 1.261 20.228 19.000 -0.054 0.000 1.302 83 A HN -0.055 nan 8.150 nan 0.000 0.409 84 D N -0.261 120.080 120.400 -0.097 0.000 2.355 84 D HA 0.241 4.882 4.640 0.001 0.000 0.206 84 D C 0.003 176.212 176.300 -0.153 0.000 1.010 84 D CA 1.074 54.995 54.000 -0.131 0.000 0.875 84 D CB 0.899 41.602 40.800 -0.161 0.000 0.966 84 D HN 0.456 nan 8.370 nan 0.000 0.512 85 I N -0.212 120.276 120.570 -0.138 0.000 2.828 85 I HA 0.424 4.595 4.170 0.001 0.000 0.295 85 I C -2.065 173.994 176.117 -0.097 0.000 1.459 85 I CA -0.800 60.422 61.300 -0.130 0.000 1.015 85 I CB 2.082 39.994 38.000 -0.146 0.000 1.345 85 I HN -0.194 nan 8.210 nan 0.000 0.449 86 A N 7.843 130.611 122.820 -0.086 0.000 2.304 86 A HA 0.779 5.100 4.320 0.001 0.000 0.314 86 A C -1.036 176.538 177.584 -0.017 0.000 1.187 86 A CA -0.416 51.588 52.037 -0.055 0.000 0.810 86 A CB 0.666 19.632 19.000 -0.057 0.000 1.183 86 A HN 0.561 nan 8.150 nan 0.000 0.487 87 I N 2.689 123.242 120.570 -0.028 0.000 2.428 87 I HA 0.592 4.762 4.170 0.001 0.000 0.279 87 I C 0.265 176.369 176.117 -0.021 0.000 1.040 87 I CA 0.125 61.403 61.300 -0.037 0.000 1.171 87 I CB 1.086 39.029 38.000 -0.095 0.000 1.312 87 I HN 0.801 nan 8.210 nan 0.000 0.470 88 A N 7.769 130.623 122.820 0.056 0.000 2.540 88 A HA 0.693 5.013 4.320 0.001 0.000 0.291 88 A C -2.838 174.770 177.584 0.040 0.000 1.083 88 A CA -0.921 51.126 52.037 0.018 0.000 0.650 88 A CB 1.388 20.378 19.000 -0.017 0.000 1.292 88 A HN 0.332 nan 8.150 nan 0.000 0.435 89 P HA 0.310 nan 4.420 nan 0.000 0.237 89 P C -0.925 175.895 177.300 -0.800 0.000 1.788 89 P CA 0.163 62.573 63.100 -1.151 0.000 1.061 89 P CB -0.247 30.201 31.700 -2.087 0.000 1.967 90 L N 3.009 124.126 121.223 -0.177 0.000 2.257 90 L HA 0.343 4.683 4.340 0.001 0.000 0.290 90 L C 0.065 177.007 176.870 0.120 0.000 1.044 90 L CA 0.030 54.913 54.840 0.071 0.000 0.810 90 L CB 0.870 43.109 42.059 0.300 0.000 1.193 90 L HN 0.009 nan 8.230 nan 0.000 0.425 91 T N 6.091 120.665 114.554 0.033 0.000 2.888 91 T HA 0.287 4.638 4.350 0.001 0.000 0.301 91 T C 0.563 175.072 174.700 -0.319 0.000 1.001 91 T CA 0.082 62.150 62.100 -0.054 0.000 1.147 91 T CB 0.057 68.874 68.868 -0.085 0.000 0.931 91 T HN 0.423 nan 8.240 nan 0.000 0.541 92 I N 4.428 124.644 120.570 -0.589 0.000 2.421 92 I HA 0.193 4.363 4.170 0.001 0.000 0.291 92 I C 1.075 176.866 176.117 -0.545 0.000 1.089 92 I CA -0.040 60.605 61.300 -1.091 0.000 1.354 92 I CB -0.013 37.493 38.000 -0.823 0.000 1.413 92 I HN 0.749 nan 8.210 nan 0.000 0.513 93 T N 2.579 116.905 114.554 -0.379 0.000 2.906 93 T HA 0.336 4.687 4.350 0.001 0.000 0.295 93 T C 0.547 175.227 174.700 -0.035 0.000 1.075 93 T CA -0.899 61.120 62.100 -0.133 0.000 1.005 93 T CB 1.928 70.781 68.868 -0.026 0.000 1.136 93 T HN 0.366 nan 8.240 nan 0.000 0.498 94 L N 2.531 123.749 121.223 -0.008 0.000 2.012 94 L HA -0.043 4.297 4.340 0.001 0.000 0.210 94 L C 2.624 179.547 176.870 0.088 0.000 1.073 94 L CA 2.543 57.401 54.840 0.031 0.000 0.748 94 L CB -0.865 41.206 42.059 0.019 0.000 0.891 94 L HN 0.780 nan 8.230 nan 0.000 0.431 95 V N -2.573 117.417 119.914 0.128 0.000 2.490 95 V HA -0.201 3.919 4.120 0.001 0.000 0.250 95 V C 2.554 178.807 176.094 0.265 0.000 1.061 95 V CA 1.841 64.276 62.300 0.226 0.000 1.064 95 V CB -1.036 30.956 31.823 0.283 0.000 0.670 95 V HN 0.475 nan 8.190 nan 0.000 0.461 96 R N 0.424 121.056 120.500 0.220 0.000 2.093 96 R HA -0.048 4.293 4.340 0.001 0.000 0.224 96 R C 2.393 178.753 176.300 0.100 0.000 1.101 96 R CA 1.449 57.613 56.100 0.106 0.000 0.979 96 R CB -0.314 30.179 30.300 0.321 0.000 0.877 96 R HN 0.625 nan 8.270 nan 0.000 0.441 97 E N 1.281 121.620 120.200 0.232 0.000 2.338 97 E HA -0.169 4.181 4.350 0.001 0.000 0.197 97 E C 1.154 177.784 176.600 0.050 0.000 1.007 97 E CA 1.116 57.640 56.400 0.206 0.000 0.849 97 E CB 0.145 29.954 29.700 0.182 0.000 0.774 97 E HN 0.322 nan 8.360 nan 0.000 0.506 98 E N -0.760 119.459 120.200 0.032 0.000 2.274 98 E HA -0.103 4.247 4.350 0.001 0.000 0.194 98 E C 1.662 178.224 176.600 -0.064 0.000 0.996 98 E CA 1.214 57.620 56.400 0.010 0.000 0.840 98 E CB 0.360 30.099 29.700 0.064 0.000 0.772 98 E HN 0.383 nan 8.360 nan 0.000 0.491 99 V N -1.767 118.037 119.914 -0.184 0.000 3.604 99 V HA 0.289 4.410 4.120 0.001 0.000 0.277 99 V C 0.604 176.482 176.094 -0.359 0.000 1.399 99 V CA -0.374 61.739 62.300 -0.312 0.000 1.034 99 V CB -0.273 31.201 31.823 -0.582 0.000 0.824 99 V HN 0.113 nan 8.190 nan 0.000 0.439 100 I N -2.878 117.488 120.570 -0.340 0.000 3.174 100 I HA 0.740 4.911 4.170 0.001 0.000 0.313 100 I C -1.614 174.319 176.117 -0.307 0.000 1.155 100 I CA -0.838 60.239 61.300 -0.372 0.000 0.977 100 I CB 2.191 39.877 38.000 -0.524 0.000 1.248 100 I HN -0.198 nan 8.210 nan 0.000 0.453 101 D N 1.920 122.137 120.400 -0.306 0.000 2.163 101 D HA 0.545 5.186 4.640 0.001 0.000 0.248 101 D C -1.286 174.838 176.300 -0.293 0.000 1.035 101 D CA 0.265 54.152 54.000 -0.188 0.000 0.872 101 D CB 1.888 42.624 40.800 -0.106 0.000 1.183 101 D HN 0.283 nan 8.370 nan 0.000 0.445 102 F N 0.528 120.461 119.950 -0.029 0.000 2.508 102 F HA 0.242 4.770 4.527 0.001 0.000 0.325 102 F C 1.119 176.928 175.800 0.015 0.000 1.090 102 F CA -0.797 57.202 58.000 -0.002 0.000 0.945 102 F CB 1.518 40.514 39.000 -0.006 0.000 1.156 102 F HN 0.138 nan 8.300 nan 0.000 0.463 103 S N 2.405 118.262 115.700 0.262 0.000 2.624 103 S HA 0.380 4.850 4.470 0.001 0.000 0.263 103 S C -0.040 174.662 174.600 0.171 0.000 1.287 103 S CA -1.055 57.252 58.200 0.179 0.000 0.990 103 S CB 0.614 63.925 63.200 0.185 0.000 0.950 103 S HN 0.389 nan 8.310 nan 0.000 0.561 104 K N 1.648 122.115 120.400 0.112 0.000 2.336 104 K HA 0.232 4.552 4.320 0.001 0.000 0.262 104 K C -2.371 174.281 176.600 0.087 0.000 0.992 104 K CA -1.688 54.640 56.287 0.069 0.000 0.927 104 K CB -0.613 31.915 32.500 0.047 0.000 0.956 104 K HN 0.533 nan 8.250 nan 0.000 0.495 105 P HA -0.046 nan 4.420 nan 0.000 0.265 105 P C 0.143 177.466 177.300 0.039 0.000 1.193 105 P CA 0.217 63.280 63.100 -0.061 0.000 0.765 105 P CB 0.068 31.669 31.700 -0.166 0.000 0.823 106 F N 0.983 120.984 119.950 0.085 0.000 2.731 106 F HA 0.514 5.041 4.527 0.001 0.000 0.298 106 F C 0.515 176.390 175.800 0.126 0.000 1.106 106 F CA -0.405 57.669 58.000 0.123 0.000 1.329 106 F CB 0.215 39.328 39.000 0.189 0.000 1.100 106 F HN 0.123 nan 8.300 nan 0.000 0.592 107 M N 0.601 120.029 119.600 -0.287 0.000 2.365 107 M HA 0.475 4.956 4.480 0.001 0.000 0.287 107 M C -1.465 174.581 176.300 -0.423 0.000 1.154 107 M CA -0.317 54.835 55.300 -0.247 0.000 0.941 107 M CB 2.106 34.591 32.600 -0.192 0.000 1.704 107 M HN -0.086 nan 8.290 nan 0.000 0.479 108 S N 4.244 119.748 115.700 -0.325 0.000 2.617 108 S HA 0.930 5.401 4.470 0.001 0.000 0.283 108 S C -0.941 173.416 174.600 -0.405 0.000 1.189 108 S CA -0.775 57.218 58.200 -0.346 0.000 1.036 108 S CB 1.398 64.465 63.200 -0.222 0.000 1.014 108 S HN 0.640 nan 8.310 nan 0.000 0.522 109 L N -1.193 119.782 121.223 -0.414 0.000 2.892 109 L HA 1.042 5.383 4.340 0.001 0.000 0.269 109 L C -0.562 176.123 176.870 -0.309 0.000 1.058 109 L CA -0.883 53.732 54.840 -0.374 0.000 0.923 109 L CB 1.328 43.071 42.059 -0.528 0.000 1.518 109 L HN 0.776 nan 8.230 nan 0.000 0.402 110 G N 0.004 108.649 108.800 -0.257 0.000 2.623 110 G HA2 0.583 4.544 3.960 0.001 0.000 0.290 110 G HA3 0.583 4.544 3.960 0.001 0.000 0.290 110 G C -1.470 173.274 174.900 -0.259 0.000 1.437 110 G CA -0.982 43.956 45.100 -0.270 0.000 0.798 110 G HN 0.748 nan 8.290 nan 0.000 0.488 111 I N 1.663 122.022 120.570 -0.353 0.000 2.618 111 I HA 0.322 4.492 4.170 0.001 0.000 0.284 111 I C 0.887 176.870 176.117 -0.224 0.000 1.146 111 I CA 0.492 61.598 61.300 -0.324 0.000 1.425 111 I CB 0.947 38.628 38.000 -0.532 0.000 1.383 111 I HN 0.605 nan 8.210 nan 0.000 0.562 112 S N 6.067 121.684 115.700 -0.139 0.000 2.685 112 S HA 0.722 5.192 4.470 0.001 0.000 0.282 112 S C -0.748 173.818 174.600 -0.056 0.000 1.159 112 S CA -0.996 57.155 58.200 -0.081 0.000 0.833 112 S CB 1.698 64.868 63.200 -0.050 0.000 1.151 112 S HN 0.382 nan 8.310 nan 0.000 0.485 113 I N 1.408 121.960 120.570 -0.028 0.000 2.377 113 I HA 0.427 4.597 4.170 0.001 0.000 0.293 113 I C -0.375 175.747 176.117 0.009 0.000 0.987 113 I CA -0.482 60.804 61.300 -0.023 0.000 1.185 113 I CB 1.710 39.691 38.000 -0.031 0.000 1.341 113 I HN 0.613 nan 8.210 nan 0.000 0.455 114 M N 8.441 128.060 119.600 0.033 0.000 2.227 114 M HA 0.619 5.099 4.480 0.001 0.000 0.335 114 M C -1.136 175.206 176.300 0.071 0.000 1.053 114 M CA -0.552 54.797 55.300 0.082 0.000 0.973 114 M CB 1.314 34.012 32.600 0.163 0.000 1.623 114 M HN 0.608 nan 8.290 nan 0.000 0.434 115 I N 1.071 121.676 120.570 0.058 0.000 2.846 115 I HA 0.663 4.834 4.170 0.001 0.000 0.307 115 I C -1.002 175.152 176.117 0.062 0.000 1.053 115 I CA -1.209 60.120 61.300 0.048 0.000 1.050 115 I CB 1.789 39.804 38.000 0.026 0.000 1.239 115 I HN 0.576 nan 8.210 nan 0.000 0.439 116 K N 3.112 123.550 120.400 0.063 0.000 2.298 116 K HA 0.260 4.581 4.320 0.001 0.000 0.280 116 K C -0.479 176.147 176.600 0.044 0.000 1.032 116 K CA -0.043 56.279 56.287 0.059 0.000 0.958 116 K CB 0.735 33.272 32.500 0.063 0.000 0.978 116 K HN 0.579 nan 8.250 nan 0.000 0.472 117 K N 2.299 122.722 120.400 0.039 0.000 2.511 117 K HA 0.071 4.391 4.320 0.001 0.000 0.280 117 K C 0.713 177.329 176.600 0.027 0.000 1.008 117 K CA 1.319 57.625 56.287 0.031 0.000 1.050 117 K CB 0.161 32.678 32.500 0.029 0.000 0.889 117 K HN 0.925 nan 8.250 nan 0.000 0.484 118 G N 2.141 110.955 108.800 0.022 0.000 2.232 118 G HA2 -0.239 3.721 3.960 0.001 0.000 0.226 118 G HA3 -0.239 3.721 3.960 0.001 0.000 0.226 118 G C 0.211 175.121 174.900 0.017 0.000 0.996 118 G CA -0.091 45.020 45.100 0.019 0.000 0.626 118 G HN 0.583 nan 8.290 nan 0.000 0.509 119 T N 4.255 118.820 114.554 0.020 0.000 2.867 119 T HA 0.425 4.775 4.350 0.001 0.000 0.297 119 T C -1.462 173.242 174.700 0.006 0.000 0.989 119 T CA 0.447 62.556 62.100 0.016 0.000 1.159 119 T CB 1.494 70.373 68.868 0.018 0.000 0.928 119 T HN 0.263 nan 8.240 nan 0.000 0.538 120 P HA 0.256 nan 4.420 nan 0.000 0.225 120 P C -0.884 176.407 177.300 -0.014 0.000 1.768 120 P CA -0.080 63.017 63.100 -0.004 0.000 0.943 120 P CB -0.241 31.457 31.700 -0.003 0.000 1.936 121 I N 0.829 121.389 120.570 -0.017 0.000 2.533 121 I HA 0.261 4.431 4.170 0.001 0.000 0.290 121 I C 0.949 177.051 176.117 -0.025 0.000 1.056 121 I CA -0.618 60.661 61.300 -0.033 0.000 1.057 121 I CB 2.366 40.335 38.000 -0.052 0.000 1.240 121 I HN 0.063 nan 8.210 nan 0.000 0.423 122 E N 2.543 122.727 120.200 -0.027 0.000 2.572 122 E HA 0.161 4.512 4.350 0.001 0.000 0.220 122 E C -0.204 176.387 176.600 -0.015 0.000 0.945 122 E CA 0.129 56.520 56.400 -0.016 0.000 1.070 122 E CB 1.075 30.768 29.700 -0.011 0.000 1.090 122 E HN 0.744 nan 8.360 nan 0.000 0.506 123 S N -2.169 113.515 115.700 -0.026 0.000 2.643 123 S HA 0.458 4.928 4.470 0.001 0.000 0.266 123 S C 0.600 175.186 174.600 -0.023 0.000 1.130 123 S CA -0.287 57.907 58.200 -0.009 0.000 0.817 123 S CB 0.847 64.049 63.200 0.004 0.000 1.107 123 S HN -0.054 nan 8.310 nan 0.000 0.471 124 A N 0.775 123.618 122.820 0.038 0.000 1.902 124 A HA -0.036 4.284 4.320 0.001 0.000 0.217 124 A C 1.948 179.540 177.584 0.014 0.000 1.181 124 A CA 2.041 54.121 52.037 0.071 0.000 0.623 124 A CB -1.333 17.874 19.000 0.345 0.000 0.818 124 A HN 0.955 nan 8.150 nan 0.000 0.443 125 E N -0.242 119.971 120.200 0.021 0.000 2.058 125 E HA -0.267 4.083 4.350 0.001 0.000 0.194 125 E C 1.443 178.013 176.600 -0.050 0.000 0.997 125 E CA 1.493 57.881 56.400 -0.019 0.000 0.801 125 E CB -0.151 29.535 29.700 -0.023 0.000 0.746 125 E HN 0.538 nan 8.360 nan 0.000 0.450 126 D N 0.448 120.814 120.400 -0.056 0.000 2.116 126 D HA -0.199 4.442 4.640 0.001 0.000 0.193 126 D C 2.090 178.317 176.300 -0.122 0.000 0.998 126 D CA 0.966 54.923 54.000 -0.072 0.000 0.836 126 D CB -0.341 40.422 40.800 -0.063 0.000 0.951 126 D HN 0.246 nan 8.370 nan 0.000 0.449 127 L N 0.858 121.955 121.223 -0.210 0.000 2.042 127 L HA -0.198 4.143 4.340 0.001 0.000 0.210 127 L C 2.579 179.236 176.870 -0.354 0.000 1.076 127 L CA 1.522 56.114 54.840 -0.415 0.000 0.749 127 L CB -0.603 40.957 42.059 -0.832 0.000 0.893 127 L HN 0.111 nan 8.230 nan 0.000 0.432 128 S N -0.587 114.981 115.700 -0.220 0.000 2.419 128 S HA -0.198 4.272 4.470 0.001 0.000 0.233 128 S C 1.677 176.263 174.600 -0.023 0.000 1.016 128 S CA 0.978 59.147 58.200 -0.051 0.000 0.974 128 S CB -0.207 63.008 63.200 0.024 0.000 0.786 128 S HN 0.183 nan 8.310 nan 0.000 0.492 129 K N 1.652 122.025 120.400 -0.047 0.000 2.596 129 K HA 0.281 4.601 4.320 0.001 0.000 0.211 129 K C -0.014 176.565 176.600 -0.035 0.000 1.046 129 K CA -0.127 56.142 56.287 -0.029 0.000 1.202 129 K CB 0.308 32.791 32.500 -0.027 0.000 0.925 129 K HN 0.797 nan 8.250 nan 0.000 0.486 130 Q N -3.773 115.997 119.800 -0.050 0.000 2.685 130 Q HA 0.424 4.765 4.340 0.001 0.000 0.301 130 Q C -0.194 175.761 176.000 -0.076 0.000 0.924 130 Q CA -0.881 54.894 55.803 -0.046 0.000 0.755 130 Q CB 0.948 29.662 28.738 -0.040 0.000 1.470 130 Q HN -0.090 nan 8.270 nan 0.000 0.434 131 T N -2.048 112.472 114.554 -0.055 0.000 2.993 131 T HA 0.143 4.493 4.350 0.001 0.000 0.260 131 T C 0.865 175.557 174.700 -0.013 0.000 0.939 131 T CA 0.310 62.368 62.100 -0.069 0.000 0.886 131 T CB 0.177 69.037 68.868 -0.014 0.000 1.209 131 T HN 0.640 nan 8.240 nan 0.000 0.518 132 E N 1.160 121.360 120.200 0.001 0.000 2.077 132 E HA -0.026 4.324 4.350 0.001 0.000 0.193 132 E C -0.063 176.559 176.600 0.037 0.000 0.989 132 E CA 0.799 57.211 56.400 0.020 0.000 0.800 132 E CB 0.035 29.744 29.700 0.015 0.000 0.746 132 E HN 0.487 nan 8.360 nan 0.000 0.452 133 I N 1.483 122.074 120.570 0.035 0.000 2.304 133 I HA 0.193 4.364 4.170 0.001 0.000 0.291 133 I C 0.144 176.328 176.117 0.111 0.000 1.018 133 I CA -0.630 60.710 61.300 0.067 0.000 1.260 133 I CB 1.464 39.489 38.000 0.042 0.000 1.390 133 I HN 0.013 nan 8.210 nan 0.000 0.475 134 A N 7.012 129.921 122.820 0.147 0.000 2.332 134 A HA 0.678 4.999 4.320 0.001 0.000 0.258 134 A C -0.880 176.785 177.584 0.135 0.000 1.087 134 A CA 0.027 52.171 52.037 0.178 0.000 0.802 134 A CB 0.403 19.562 19.000 0.265 0.000 1.042 134 A HN 0.712 nan 8.150 nan 0.000 0.489 135 Y N -2.362 117.959 120.300 0.036 0.000 2.581 135 Y HA 0.744 5.294 4.550 0.001 0.000 0.337 135 Y C -0.056 175.793 175.900 -0.085 0.000 1.108 135 Y CA -0.538 57.410 58.100 -0.253 0.000 1.033 135 Y CB 0.722 39.056 38.460 -0.210 0.000 1.318 135 Y HN 1.181 nan 8.280 nan 0.000 0.459 136 G N 0.077 108.859 108.800 -0.030 0.000 2.619 136 G HA2 0.638 4.598 3.960 0.001 0.000 0.305 136 G HA3 0.638 4.598 3.960 0.001 0.000 0.305 136 G C -1.287 173.755 174.900 0.235 0.000 1.330 136 G CA -0.359 44.746 45.100 0.008 0.000 0.789 136 G HN 1.265 nan 8.290 nan 0.000 0.487 137 T N -2.644 112.113 114.554 0.339 0.000 2.716 137 T HA 0.671 5.021 4.350 0.001 0.000 0.286 137 T C -0.630 174.462 174.700 0.654 0.000 1.052 137 T CA -0.631 61.737 62.100 0.448 0.000 1.024 137 T CB 1.426 70.528 68.868 0.391 0.000 1.349 137 T HN 0.985 nan 8.240 nan 0.000 0.525 138 L N 2.228 123.768 121.223 0.529 0.000 2.483 138 L HA 0.276 4.616 4.340 0.001 0.000 0.276 138 L C 1.069 178.171 176.870 0.386 0.000 1.213 138 L CA 0.303 55.409 54.840 0.444 0.000 0.843 138 L CB 0.320 42.574 42.059 0.324 0.000 1.107 138 L HN 0.896 nan 8.230 nan 0.000 0.487 139 D N 0.269 120.845 120.400 0.294 0.000 2.336 139 D HA 0.043 4.683 4.640 0.001 0.000 0.229 139 D C -0.079 176.247 176.300 0.042 0.000 1.061 139 D CA 0.527 54.615 54.000 0.146 0.000 0.875 139 D CB -0.181 40.694 40.800 0.124 0.000 0.904 139 D HN 0.423 nan 8.370 nan 0.000 0.525 140 S N -2.261 113.497 115.700 0.097 0.000 2.579 140 S HA 0.743 5.214 4.470 0.001 0.000 0.272 140 S C 0.111 174.763 174.600 0.087 0.000 1.141 140 S CA -0.278 57.960 58.200 0.063 0.000 0.843 140 S CB 2.076 65.313 63.200 0.062 0.000 1.122 140 S HN 0.853 nan 8.310 nan 0.000 0.468 141 G N 1.053 109.889 108.800 0.061 0.000 2.525 141 G HA2 0.053 4.014 3.960 0.001 0.000 0.685 141 G HA3 0.053 4.014 3.960 0.001 0.000 0.685 141 G C 0.550 175.481 174.900 0.051 0.000 1.290 141 G CA 0.360 45.498 45.100 0.064 0.000 0.915 141 G HN 2.013 nan 8.290 nan 0.000 0.548 142 S N -1.543 114.178 115.700 0.035 0.000 2.423 142 S HA -0.065 4.405 4.470 0.001 0.000 0.231 142 S C 2.174 176.801 174.600 0.044 0.000 1.014 142 S CA 2.481 60.692 58.200 0.019 0.000 0.965 142 S CB -0.394 62.794 63.200 -0.019 0.000 0.785 142 S HN 1.094 nan 8.310 nan 0.000 0.495 143 T N 2.163 116.757 114.554 0.067 0.000 2.737 143 T HA -0.005 4.345 4.350 0.001 0.000 0.265 143 T C 1.760 176.651 174.700 0.318 0.000 1.038 143 T CA 1.488 63.668 62.100 0.133 0.000 1.144 143 T CB -0.276 68.666 68.868 0.123 0.000 0.866 143 T HN 0.524 nan 8.240 nan 0.000 0.434 144 K N 0.712 121.274 120.400 0.270 0.000 2.057 144 K HA -0.138 4.183 4.320 0.001 0.000 0.207 144 K C 2.245 178.896 176.600 0.085 0.000 1.049 144 K CA 1.184 57.647 56.287 0.294 0.000 0.931 144 K CB 0.043 32.660 32.500 0.193 0.000 0.714 144 K HN 0.107 nan 8.250 nan 0.000 0.440 145 E N 0.157 120.359 120.200 0.003 0.000 2.150 145 E HA -0.184 4.167 4.350 0.001 0.000 0.193 145 E C 1.683 178.211 176.600 -0.121 0.000 0.985 145 E CA 0.764 57.095 56.400 -0.116 0.000 0.814 145 E CB -0.316 29.342 29.700 -0.070 0.000 0.752 145 E HN 0.359 nan 8.360 nan 0.000 0.466 146 F N 0.503 120.337 119.950 -0.192 0.000 2.126 146 F HA -0.242 4.285 4.527 0.001 0.000 0.299 146 F C 1.932 177.500 175.800 -0.387 0.000 1.096 146 F CA 1.429 59.237 58.000 -0.321 0.000 1.255 146 F CB -0.356 38.370 39.000 -0.457 0.000 0.997 146 F HN -0.077 nan 8.300 nan 0.000 0.479 147 F N 0.289 120.179 119.950 -0.100 0.000 2.163 147 F HA -0.034 4.494 4.527 0.001 0.000 0.297 147 F C 2.734 178.204 175.800 -0.549 0.000 1.094 147 F CA 1.527 59.431 58.000 -0.161 0.000 1.290 147 F CB -0.764 38.382 39.000 0.242 0.000 1.017 147 F HN -0.169 nan 8.300 nan 0.000 0.483 148 R N 0.933 120.881 120.500 -0.920 0.000 2.105 148 R HA -0.138 4.203 4.340 0.001 0.000 0.239 148 R C 1.924 177.836 176.300 -0.648 0.000 1.135 148 R CA 1.543 56.732 56.100 -1.518 0.000 0.967 148 R CB -0.155 29.394 30.300 -1.251 0.000 0.861 148 R HN 0.227 nan 8.270 nan 0.000 0.442 149 R N -0.128 120.107 120.500 -0.442 0.000 2.280 149 R HA 0.113 4.453 4.340 0.001 0.000 0.195 149 R C 0.777 176.914 176.300 -0.272 0.000 0.935 149 R CA -0.024 55.902 56.100 -0.290 0.000 1.033 149 R CB 0.286 30.445 30.300 -0.235 0.000 0.964 149 R HN -0.005 nan 8.270 nan 0.000 0.489 150 S N 0.845 116.328 115.700 -0.362 0.000 2.560 150 S HA 0.021 4.492 4.470 0.001 0.000 0.284 150 S C 0.787 175.318 174.600 -0.115 0.000 1.327 150 S CA 0.097 58.106 58.200 -0.318 0.000 1.055 150 S CB 0.715 63.681 63.200 -0.389 0.000 0.868 150 S HN 0.180 nan 8.310 nan 0.000 0.506 151 K N 2.764 123.113 120.400 -0.085 0.000 2.355 151 K HA 0.258 4.578 4.320 0.001 0.000 0.198 151 K C -0.065 176.518 176.600 -0.027 0.000 1.039 151 K CA -0.168 56.097 56.287 -0.037 0.000 1.075 151 K CB 0.245 32.721 32.500 -0.040 0.000 0.870 151 K HN 0.501 nan 8.250 nan 0.000 0.540 152 I N 1.921 122.469 120.570 -0.036 0.000 2.556 152 I HA -0.027 4.143 4.170 0.001 0.000 0.284 152 I C 1.721 177.770 176.117 -0.114 0.000 1.114 152 I CA 0.247 61.482 61.300 -0.108 0.000 1.418 152 I CB 0.622 38.493 38.000 -0.215 0.000 1.394 152 I HN 0.138 nan 8.210 nan 0.000 0.552 153 A N 7.144 129.897 122.820 -0.112 0.000 1.881 153 A HA -0.187 4.134 4.320 0.001 0.000 0.219 153 A C 2.245 179.790 177.584 -0.066 0.000 1.215 153 A CA 2.310 54.308 52.037 -0.065 0.000 0.648 153 A CB -0.859 18.101 19.000 -0.066 0.000 0.832 153 A HN 0.598 nan 8.150 nan 0.000 0.455 154 V N -0.972 118.823 119.914 -0.197 0.000 2.287 154 V HA -0.274 3.847 4.120 0.001 0.000 0.248 154 V C 2.395 178.534 176.094 0.075 0.000 1.053 154 V CA 2.328 64.540 62.300 -0.147 0.000 1.027 154 V CB -1.031 30.610 31.823 -0.304 0.000 0.646 154 V HN 0.566 nan 8.190 nan 0.000 0.447 155 F N 0.390 120.455 119.950 0.192 0.000 2.259 155 F HA -0.050 4.478 4.527 0.001 0.000 0.298 155 F C 2.173 178.196 175.800 0.372 0.000 1.088 155 F CA 1.224 59.425 58.000 0.334 0.000 1.358 155 F CB -1.005 38.064 39.000 0.115 0.000 1.040 155 F HN 0.288 nan 8.300 nan 0.000 0.505 156 D N 0.212 120.826 120.400 0.356 0.000 2.183 156 D HA -0.141 4.499 4.640 0.001 0.000 0.203 156 D C 2.223 178.728 176.300 0.341 0.000 0.969 156 D CA 0.986 55.190 54.000 0.340 0.000 0.842 156 D CB -0.021 40.896 40.800 0.196 0.000 0.957 156 D HN 0.138 nan 8.370 nan 0.000 0.484 157 K N -0.435 120.120 120.400 0.259 0.000 2.057 157 K HA -0.136 4.185 4.320 0.001 0.000 0.207 157 K C 2.101 178.888 176.600 0.311 0.000 1.049 157 K CA 1.121 57.542 56.287 0.222 0.000 0.931 157 K CB -0.058 32.533 32.500 0.152 0.000 0.714 157 K HN 0.183 nan 8.250 nan 0.000 0.440 158 M N -0.387 119.460 119.600 0.411 0.000 2.117 158 M HA -0.192 4.289 4.480 0.001 0.000 0.262 158 M C 2.046 178.629 176.300 0.473 0.000 1.065 158 M CA 1.535 57.144 55.300 0.514 0.000 1.114 158 M CB -0.422 32.499 32.600 0.534 0.000 1.361 158 M HN 0.422 nan 8.290 nan 0.000 0.408 159 W N 1.015 122.509 121.300 0.323 0.000 2.363 159 W HA -0.188 4.473 4.660 0.001 0.000 0.296 159 W C 1.574 178.201 176.519 0.181 0.000 1.212 159 W CA 1.669 59.169 57.345 0.258 0.000 1.260 159 W CB -0.262 29.373 29.460 0.292 0.000 1.131 159 W HN 0.157 nan 8.180 nan 0.000 0.530 160 T N 0.359 114.932 114.554 0.031 0.000 2.746 160 T HA -0.298 4.052 4.350 0.001 0.000 0.267 160 T C 1.322 175.928 174.700 -0.157 0.000 1.039 160 T CA 1.962 63.988 62.100 -0.124 0.000 1.142 160 T CB -0.878 68.019 68.868 0.048 0.000 0.866 160 T HN 0.377 nan 8.240 nan 0.000 0.444 161 Y N 1.821 122.050 120.300 -0.119 0.000 2.133 161 Y HA -0.076 4.474 4.550 0.001 0.000 0.287 161 Y C 2.257 177.982 175.900 -0.292 0.000 1.134 161 Y CA 1.336 59.337 58.100 -0.166 0.000 1.133 161 Y CB -0.503 37.890 38.460 -0.112 0.000 0.987 161 Y HN 0.093 nan 8.280 nan 0.000 0.502 162 M N 0.004 119.231 119.600 -0.623 0.000 2.213 162 M HA -0.190 4.291 4.480 0.001 0.000 0.263 162 M C 2.408 178.351 176.300 -0.594 0.000 1.062 162 M CA 1.915 56.722 55.300 -0.821 0.000 1.105 162 M CB -0.450 31.893 32.600 -0.427 0.000 1.385 162 M HN 0.236 nan 8.290 nan 0.000 0.417 163 R N 0.242 120.364 120.500 -0.630 0.000 2.105 163 R HA -0.113 4.227 4.340 0.001 0.000 0.239 163 R C 1.154 177.258 176.300 -0.327 0.000 1.135 163 R CA 1.768 57.508 56.100 -0.601 0.000 0.967 163 R CB 0.051 29.782 30.300 -0.949 0.000 0.861 163 R HN 0.212 nan 8.270 nan 0.000 0.442 164 S N -0.679 114.800 115.700 -0.369 0.000 2.650 164 S HA 0.356 4.826 4.470 0.001 0.000 0.240 164 S C -0.243 174.181 174.600 -0.294 0.000 1.007 164 S CA -0.159 57.886 58.200 -0.258 0.000 0.984 164 S CB 1.354 64.438 63.200 -0.193 0.000 0.910 164 S HN 0.451 nan 8.310 nan 0.000 0.509 165 A N 2.196 124.724 122.820 -0.486 0.000 2.462 165 A HA 0.460 4.780 4.320 0.001 0.000 0.243 165 A C 0.223 177.651 177.584 -0.259 0.000 1.076 165 A CA 0.282 52.022 52.037 -0.495 0.000 0.773 165 A CB 0.281 18.756 19.000 -0.875 0.000 1.010 165 A HN 0.197 nan 8.150 nan 0.000 0.493 166 E N 1.609 121.713 120.200 -0.161 0.000 2.275 166 E HA 0.461 4.811 4.350 0.001 0.000 0.270 166 E C -2.451 174.111 176.600 -0.063 0.000 0.882 166 E CA -1.359 54.984 56.400 -0.096 0.000 0.758 166 E CB 1.155 30.814 29.700 -0.069 0.000 1.195 166 E HN 0.597 nan 8.360 nan 0.000 0.419 167 P HA 0.084 nan 4.420 nan 0.000 0.271 167 P C -0.194 177.052 177.300 -0.091 0.000 1.233 167 P CA -0.360 62.702 63.100 -0.062 0.000 0.789 167 P CB 0.511 32.178 31.700 -0.056 0.000 0.951 168 S N 0.041 115.698 115.700 -0.072 0.000 2.558 168 S HA 0.031 4.501 4.470 0.001 0.000 0.293 168 S C 0.968 175.487 174.600 -0.135 0.000 1.292 168 S CA -0.252 57.904 58.200 -0.073 0.000 1.063 168 S CB -0.074 63.148 63.200 0.036 0.000 0.831 168 S HN 0.340 nan 8.310 nan 0.000 0.499 169 V N 3.206 122.949 119.914 -0.285 0.000 3.621 169 V HA 0.459 4.580 4.120 0.001 0.000 0.285 169 V C 0.068 176.002 176.094 -0.267 0.000 1.346 169 V CA -0.249 61.900 62.300 -0.253 0.000 1.104 169 V CB -1.229 30.415 31.823 -0.299 0.000 0.913 169 V HN 0.645 nan 8.190 nan 0.000 0.432 170 F N 1.584 121.578 119.950 0.073 0.000 2.385 170 F HA 0.677 5.204 4.527 0.001 0.000 0.336 170 F C 0.344 176.190 175.800 0.076 0.000 1.100 170 F CA -0.685 57.389 58.000 0.124 0.000 1.116 170 F CB 1.766 40.825 39.000 0.098 0.000 1.166 170 F HN 0.057 nan 8.300 nan 0.000 0.511 171 V N 0.996 121.083 119.914 0.288 0.000 2.919 171 V HA 0.557 4.677 4.120 0.001 0.000 0.316 171 V C 0.551 176.735 176.094 0.150 0.000 1.077 171 V CA -1.014 61.362 62.300 0.127 0.000 0.977 171 V CB 2.002 33.822 31.823 -0.005 0.000 1.039 171 V HN 0.850 nan 8.190 nan 0.000 0.441 172 R N 0.438 120.989 120.500 0.085 0.000 2.161 172 R HA 0.166 4.506 4.340 0.001 0.000 0.213 172 R C 0.691 177.048 176.300 0.095 0.000 1.055 172 R CA 1.342 57.493 56.100 0.086 0.000 0.996 172 R CB 0.187 30.519 30.300 0.053 0.000 0.901 172 R HN 1.029 nan 8.270 nan 0.000 0.456 173 T N -5.458 109.145 114.554 0.081 0.000 2.883 173 T HA 0.214 4.565 4.350 0.001 0.000 0.296 173 T C 0.765 175.528 174.700 0.105 0.000 1.117 173 T CA -0.837 61.322 62.100 0.099 0.000 1.006 173 T CB 1.916 70.825 68.868 0.068 0.000 1.191 173 T HN -0.211 nan 8.240 nan 0.000 0.508 174 T N 1.232 115.885 114.554 0.165 0.000 2.708 174 T HA -0.048 4.302 4.350 0.001 0.000 0.266 174 T C 2.395 177.155 174.700 0.099 0.000 1.037 174 T CA 1.799 64.031 62.100 0.220 0.000 1.146 174 T CB -0.873 68.146 68.868 0.251 0.000 0.865 174 T HN 0.848 nan 8.240 nan 0.000 0.435 175 A N 1.517 124.383 122.820 0.077 0.000 1.917 175 A HA -0.192 4.128 4.320 0.001 0.000 0.219 175 A C 2.202 179.773 177.584 -0.022 0.000 1.182 175 A CA 2.216 54.277 52.037 0.040 0.000 0.633 175 A CB -0.662 18.363 19.000 0.041 0.000 0.819 175 A HN 0.518 nan 8.150 nan 0.000 0.448 176 E N 0.020 120.191 120.200 -0.048 0.000 2.106 176 E HA -0.021 4.330 4.350 0.001 0.000 0.192 176 E C 1.962 178.434 176.600 -0.213 0.000 0.984 176 E CA 1.604 57.944 56.400 -0.100 0.000 0.806 176 E CB -0.879 28.774 29.700 -0.079 0.000 0.750 176 E HN 0.383 nan 8.360 nan 0.000 0.458 177 G N 0.181 108.750 108.800 -0.386 0.000 2.440 177 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 177 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 177 G C 1.706 176.342 174.900 -0.440 0.000 1.154 177 G CA 1.155 45.729 45.100 -0.876 0.000 0.767 177 G HN 0.262 nan 8.290 nan 0.000 0.552 178 V N 1.435 121.232 119.914 -0.196 0.000 2.358 178 V HA -0.086 4.035 4.120 0.001 0.000 0.246 178 V C 3.293 179.392 176.094 0.009 0.000 1.047 178 V CA 1.922 64.228 62.300 0.011 0.000 1.035 178 V CB -0.793 31.077 31.823 0.079 0.000 0.658 178 V HN 0.470 nan 8.190 nan 0.000 0.452 179 A N 0.046 122.848 122.820 -0.030 0.000 1.930 179 A HA -0.229 4.091 4.320 0.001 0.000 0.217 179 A C 2.393 179.959 177.584 -0.030 0.000 1.175 179 A CA 1.923 53.948 52.037 -0.022 0.000 0.627 179 A CB -0.523 18.457 19.000 -0.034 0.000 0.815 179 A HN 0.493 nan 8.150 nan 0.000 0.443 180 R N -0.452 120.001 120.500 -0.079 0.000 2.075 180 R HA -0.074 4.266 4.340 0.001 0.000 0.232 180 R C 1.894 178.230 176.300 0.061 0.000 1.126 180 R CA 1.634 57.660 56.100 -0.122 0.000 0.963 180 R CB -0.385 29.673 30.300 -0.403 0.000 0.858 180 R HN 0.280 nan 8.270 nan 0.000 0.435 181 V N 1.093 121.121 119.914 0.189 0.000 2.261 181 V HA -0.252 3.869 4.120 0.001 0.000 0.246 181 V C 2.355 178.525 176.094 0.127 0.000 1.047 181 V CA 2.090 64.535 62.300 0.242 0.000 1.015 181 V CB -0.499 31.453 31.823 0.215 0.000 0.642 181 V HN 0.393 nan 8.190 nan 0.000 0.446 182 R N 0.205 120.753 120.500 0.081 0.000 2.120 182 R HA -0.088 4.252 4.340 0.001 0.000 0.234 182 R C 1.575 177.899 176.300 0.040 0.000 1.123 182 R CA 0.885 57.018 56.100 0.054 0.000 0.975 182 R CB -0.138 30.184 30.300 0.038 0.000 0.866 182 R HN 0.370 nan 8.270 nan 0.000 0.446 183 K N -0.353 120.065 120.400 0.030 0.000 2.399 183 K HA 0.201 4.522 4.320 0.001 0.000 0.204 183 K C 0.483 177.094 176.600 0.018 0.000 1.023 183 K CA 0.185 56.481 56.287 0.015 0.000 1.127 183 K CB 1.350 33.846 32.500 -0.006 0.000 0.856 183 K HN -0.080 nan 8.250 nan 0.000 0.514 184 S N 0.723 116.450 115.700 0.046 0.000 2.568 184 S HA 0.107 4.578 4.470 0.001 0.000 0.232 184 S C -0.043 174.594 174.600 0.061 0.000 0.975 184 S CA -0.309 57.924 58.200 0.055 0.000 0.949 184 S CB 0.078 63.340 63.200 0.104 0.000 0.829 184 S HN 0.263 nan 8.310 nan 0.000 0.479 185 K N 0.773 121.203 120.400 0.050 0.000 3.035 185 K HA -0.223 4.097 4.320 0.001 0.000 0.262 185 K C 0.809 177.439 176.600 0.050 0.000 1.024 185 K CA 0.342 56.655 56.287 0.043 0.000 0.748 185 K CB -2.187 30.332 32.500 0.032 0.000 1.247 185 K HN 0.599 nan 8.250 nan 0.000 0.482 186 G N -0.226 108.613 108.800 0.065 0.000 2.176 186 G HA2 -0.312 3.648 3.960 0.001 0.000 0.253 186 G HA3 -0.312 3.648 3.960 0.001 0.000 0.253 186 G C 0.521 175.466 174.900 0.075 0.000 0.979 186 G CA 0.480 45.618 45.100 0.063 0.000 0.641 186 G HN 0.205 nan 8.290 nan 0.000 0.530 187 K N -0.713 119.746 120.400 0.099 0.000 2.410 187 K HA 0.347 4.667 4.320 0.001 0.000 0.200 187 K C -0.292 176.429 176.600 0.202 0.000 1.023 187 K CA -0.253 56.103 56.287 0.116 0.000 1.149 187 K CB 0.268 32.824 32.500 0.093 0.000 0.859 187 K HN 0.573 nan 8.250 nan 0.000 0.514 188 Y N -0.003 120.331 120.300 0.057 0.000 2.441 188 Y HA 0.488 5.038 4.550 0.001 0.000 0.334 188 Y C -1.586 174.379 175.900 0.108 0.000 1.061 188 Y CA -1.418 56.729 58.100 0.079 0.000 1.032 188 Y CB 1.568 40.057 38.460 0.049 0.000 1.266 188 Y HN -0.023 nan 8.280 nan 0.000 0.441 189 A N 5.039 127.576 122.820 -0.472 0.000 2.350 189 A HA 0.660 4.981 4.320 0.001 0.000 0.324 189 A C -2.412 174.892 177.584 -0.468 0.000 1.118 189 A CA -0.563 51.304 52.037 -0.283 0.000 0.783 189 A CB 0.860 19.784 19.000 -0.127 0.000 1.236 189 A HN 0.672 nan 8.150 nan 0.000 0.457 190 Y N 1.933 122.068 120.300 -0.275 0.000 2.393 190 Y HA 0.628 5.178 4.550 0.001 0.000 0.341 190 Y C -1.017 174.881 175.900 -0.004 0.000 0.988 190 Y CA -1.337 56.695 58.100 -0.113 0.000 1.078 190 Y CB 1.413 39.938 38.460 0.108 0.000 1.203 190 Y HN 0.564 nan 8.280 nan 0.000 0.453 191 L N 7.986 129.016 121.223 -0.321 0.000 2.257 191 L HA 0.590 4.930 4.340 0.001 0.000 0.290 191 L C -0.556 175.977 176.870 -0.562 0.000 1.044 191 L CA -0.403 54.272 54.840 -0.276 0.000 0.810 191 L CB 0.614 42.654 42.059 -0.032 0.000 1.193 191 L HN 0.684 nan 8.230 nan 0.000 0.425 192 L N -0.232 120.764 121.223 -0.378 0.000 2.654 192 L HA 0.632 4.973 4.340 0.001 0.000 0.257 192 L C -0.782 176.013 176.870 -0.125 0.000 1.093 192 L CA -1.180 53.481 54.840 -0.299 0.000 0.903 192 L CB 1.659 43.542 42.059 -0.292 0.000 1.520 192 L HN 0.246 nan 8.230 nan 0.000 0.402 193 E N 0.888 121.053 120.200 -0.059 0.000 2.529 193 E HA 0.013 4.364 4.350 0.001 0.000 0.259 193 E C 1.103 177.711 176.600 0.012 0.000 0.966 193 E CA 0.855 57.234 56.400 -0.034 0.000 0.937 193 E CB 1.062 30.785 29.700 0.038 0.000 0.923 193 E HN 0.708 nan 8.360 nan 0.000 0.468 194 S N 1.689 117.368 115.700 -0.035 0.000 2.387 194 S HA -0.287 4.183 4.470 0.001 0.000 0.230 194 S C 1.949 176.607 174.600 0.097 0.000 1.035 194 S CA 1.740 59.941 58.200 0.003 0.000 1.014 194 S CB -0.811 62.353 63.200 -0.059 0.000 0.836 194 S HN 0.723 nan 8.310 nan 0.000 0.466 195 T N 0.114 114.740 114.554 0.119 0.000 2.708 195 T HA -0.119 4.231 4.350 0.001 0.000 0.266 195 T C 1.748 176.757 174.700 0.516 0.000 1.037 195 T CA 1.572 63.846 62.100 0.291 0.000 1.146 195 T CB -0.637 68.452 68.868 0.369 0.000 0.865 195 T HN 0.337 nan 8.240 nan 0.000 0.435 196 M N 2.447 122.282 119.600 0.392 0.000 2.117 196 M HA 0.028 4.508 4.480 0.001 0.000 0.262 196 M C 2.003 178.501 176.300 0.329 0.000 1.065 196 M CA 1.474 56.994 55.300 0.366 0.000 1.114 196 M CB -1.118 31.656 32.600 0.289 0.000 1.361 196 M HN 0.236 nan 8.290 nan 0.000 0.408 197 N N 0.351 119.202 118.700 0.252 0.000 2.120 197 N HA -0.171 4.570 4.740 0.001 0.000 0.188 197 N C 1.514 177.159 175.510 0.224 0.000 1.024 197 N CA 1.903 55.074 53.050 0.200 0.000 0.852 197 N CB -0.190 38.374 38.487 0.129 0.000 1.003 197 N HN 0.596 nan 8.380 nan 0.000 0.424 198 E N -1.325 119.049 120.200 0.290 0.000 2.110 198 E HA -0.199 4.151 4.350 0.001 0.000 0.193 198 E C 1.542 178.371 176.600 0.382 0.000 0.988 198 E CA 0.826 57.431 56.400 0.341 0.000 0.804 198 E CB -0.203 29.721 29.700 0.372 0.000 0.745 198 E HN 0.437 nan 8.360 nan 0.000 0.458 199 Y N 1.164 121.629 120.300 0.275 0.000 2.163 199 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 199 Y C 1.947 177.805 175.900 -0.071 0.000 1.136 199 Y CA 1.117 59.149 58.100 -0.113 0.000 1.147 199 Y CB -0.008 38.252 38.460 -0.333 0.000 0.987 199 Y HN -0.023 nan 8.280 nan 0.000 0.509 200 I N 0.702 121.288 120.570 0.026 0.000 2.361 200 I HA -0.263 3.908 4.170 0.001 0.000 0.251 200 I C 2.329 178.407 176.117 -0.065 0.000 1.133 200 I CA 1.640 62.911 61.300 -0.049 0.000 1.413 200 I CB -1.406 36.649 38.000 0.092 0.000 1.073 200 I HN 0.397 nan 8.210 nan 0.000 0.424 201 E N 0.579 120.784 120.200 0.008 0.000 2.267 201 E HA -0.223 4.127 4.350 0.001 0.000 0.197 201 E C 1.467 178.057 176.600 -0.017 0.000 0.998 201 E CA 0.913 57.330 56.400 0.029 0.000 0.830 201 E CB 0.236 29.993 29.700 0.095 0.000 0.751 201 E HN 0.395 nan 8.360 nan 0.000 0.491 202 Q N 0.220 119.950 119.800 -0.117 0.000 2.220 202 Q HA 0.118 4.458 4.340 0.001 0.000 0.205 202 Q C -0.422 175.431 176.000 -0.244 0.000 0.865 202 Q CA 0.134 55.841 55.803 -0.161 0.000 0.960 202 Q CB 0.760 29.357 28.738 -0.236 0.000 1.097 202 Q HN 0.036 nan 8.270 nan 0.000 0.493 203 R N 0.613 120.963 120.500 -0.250 0.000 2.589 203 R HA 0.400 4.740 4.340 0.001 0.000 0.293 203 R C 0.074 176.311 176.300 -0.105 0.000 0.963 203 R CA -0.642 55.324 56.100 -0.225 0.000 0.905 203 R CB 1.169 31.301 30.300 -0.280 0.000 1.144 203 R HN -0.065 nan 8.270 nan 0.000 0.459 204 K N 2.771 123.127 120.400 -0.073 0.000 2.440 204 K HA 0.043 4.363 4.320 0.001 0.000 0.270 204 K C -1.298 175.286 176.600 -0.027 0.000 0.980 204 K CA -0.861 55.404 56.287 -0.036 0.000 0.953 204 K CB 0.423 32.908 32.500 -0.024 0.000 0.925 204 K HN 0.343 nan 8.250 nan 0.000 0.497 205 P HA 0.059 nan 4.420 nan 0.000 0.256 205 P C -0.725 176.574 177.300 -0.002 0.000 1.335 205 P CA 0.031 63.128 63.100 -0.004 0.000 0.808 205 P CB -0.437 31.265 31.700 0.003 0.000 1.305 206 c N 1.144 119.738 118.600 -0.008 0.000 4.167 206 c HA -0.115 4.455 4.570 0.001 0.000 0.302 206 c C 1.059 175.157 174.090 0.013 0.000 1.384 206 c CA 1.008 57.337 56.329 0.000 0.000 2.041 206 c CB -3.067 39.445 42.510 0.003 0.000 1.303 206 c HN 0.534 nan 8.230 nan 0.000 0.718 207 D N -0.577 119.834 120.400 0.018 0.000 2.440 207 D HA 0.186 4.827 4.640 0.001 0.000 0.216 207 D C 0.504 176.826 176.300 0.037 0.000 1.150 207 D CA 0.731 54.746 54.000 0.026 0.000 0.832 207 D CB 0.086 40.901 40.800 0.025 0.000 0.992 207 D HN 0.696 nan 8.370 nan 0.000 0.502 208 T N -2.977 111.601 114.554 0.040 0.000 2.907 208 T HA 0.724 5.074 4.350 0.001 0.000 0.290 208 T C -0.360 174.374 174.700 0.056 0.000 1.066 208 T CA -0.952 61.181 62.100 0.055 0.000 1.012 208 T CB 2.614 71.524 68.868 0.070 0.000 1.184 208 T HN 0.101 nan 8.240 nan 0.000 0.522 209 M N 0.901 120.539 119.600 0.063 0.000 2.520 209 M HA 0.498 4.978 4.480 0.001 0.000 0.280 209 M C -1.823 174.515 176.300 0.064 0.000 1.232 209 M CA -0.770 54.567 55.300 0.062 0.000 0.892 209 M CB 2.408 35.037 32.600 0.049 0.000 1.728 209 M HN 0.886 nan 8.290 nan 0.000 0.475 210 K N 3.021 123.462 120.400 0.069 0.000 2.172 210 K HA 0.704 5.024 4.320 0.001 0.000 0.276 210 K C -1.383 175.240 176.600 0.038 0.000 1.013 210 K CA -0.605 55.716 56.287 0.058 0.000 0.913 210 K CB 1.140 33.683 32.500 0.071 0.000 1.055 210 K HN 0.531 nan 8.250 nan 0.000 0.461 211 V N 0.082 120.009 119.914 0.022 0.000 3.007 211 V HA 0.902 5.023 4.120 0.001 0.000 0.311 211 V C -0.032 176.065 176.094 0.004 0.000 1.120 211 V CA -0.060 62.248 62.300 0.012 0.000 0.980 211 V CB 0.856 32.683 31.823 0.006 0.000 1.033 211 V HN 1.099 nan 8.190 nan 0.000 0.429 212 G N 1.066 109.868 108.800 0.004 0.000 2.814 212 G HA2 0.376 4.337 3.960 0.001 0.000 0.677 212 G HA3 0.376 4.337 3.960 0.001 0.000 0.677 212 G C 0.216 175.116 174.900 0.001 0.000 1.429 212 G CA -0.004 45.099 45.100 0.005 0.000 0.868 212 G HN 2.227 nan 8.290 nan 0.000 0.553 213 G N -0.142 108.661 108.800 0.005 0.000 2.616 213 G HA2 0.505 4.466 3.960 0.001 0.000 0.268 213 G HA3 0.505 4.466 3.960 0.001 0.000 0.268 213 G C 0.245 175.130 174.900 -0.026 0.000 1.213 213 G CA -0.138 44.957 45.100 -0.008 0.000 0.926 213 G HN 0.863 nan 8.290 nan 0.000 0.523 214 N N -0.511 118.155 118.700 -0.057 0.000 2.479 214 N HA 0.090 4.831 4.740 0.001 0.000 0.257 214 N C 1.381 176.816 175.510 -0.124 0.000 1.232 214 N CA -0.338 52.645 53.050 -0.111 0.000 0.920 214 N CB 1.422 39.825 38.487 -0.139 0.000 1.105 214 N HN 0.304 nan 8.380 nan 0.000 0.444 215 L N -0.239 120.837 121.223 -0.245 0.000 2.509 215 L HA 0.095 4.436 4.340 0.001 0.000 0.222 215 L C 0.304 176.932 176.870 -0.402 0.000 1.123 215 L CA 0.503 55.148 54.840 -0.325 0.000 0.856 215 L CB -0.374 41.289 42.059 -0.659 0.000 0.985 215 L HN 0.614 nan 8.230 nan 0.000 0.456 216 D N -2.162 117.981 120.400 -0.428 0.000 2.768 216 D HA 0.276 4.917 4.640 0.001 0.000 0.327 216 D C -0.972 175.173 176.300 -0.258 0.000 1.302 216 D CA -0.507 53.288 54.000 -0.342 0.000 0.897 216 D CB 1.580 42.039 40.800 -0.568 0.000 1.420 216 D HN -0.284 nan 8.370 nan 0.000 0.494 217 S N -0.840 114.735 115.700 -0.208 0.000 2.672 217 S HA 0.655 5.126 4.470 0.001 0.000 0.291 217 S C -0.773 173.700 174.600 -0.211 0.000 1.145 217 S CA -0.858 57.225 58.200 -0.195 0.000 1.013 217 S CB 1.425 64.539 63.200 -0.142 0.000 1.017 217 S HN 0.457 nan 8.310 nan 0.000 0.487 218 K N 0.803 121.047 120.400 -0.260 0.000 2.318 218 K HA 0.881 5.202 4.320 0.001 0.000 0.265 218 K C -0.442 175.942 176.600 -0.360 0.000 1.055 218 K CA -1.337 54.779 56.287 -0.286 0.000 0.896 218 K CB 1.526 33.848 32.500 -0.298 0.000 1.479 218 K HN 0.629 nan 8.250 nan 0.000 0.449 219 G N 0.005 108.565 108.800 -0.400 0.000 2.704 219 G HA2 0.508 4.468 3.960 0.001 0.000 0.293 219 G HA3 0.508 4.468 3.960 0.001 0.000 0.293 219 G C -1.924 172.685 174.900 -0.484 0.000 1.421 219 G CA -0.510 44.294 45.100 -0.493 0.000 0.870 219 G HN 0.243 nan 8.290 nan 0.000 0.492 220 Y N -0.005 119.970 120.300 -0.541 0.000 2.304 220 Y HA 0.651 5.201 4.550 0.001 0.000 0.328 220 Y C 0.985 176.524 175.900 -0.601 0.000 1.123 220 Y CA -0.652 57.069 58.100 -0.632 0.000 1.218 220 Y CB 1.863 39.731 38.460 -0.988 0.000 1.207 220 Y HN 0.698 nan 8.280 nan 0.000 0.495 221 G N 2.216 111.048 108.800 0.054 0.000 2.574 221 G HA2 0.638 4.598 3.960 0.001 0.000 0.299 221 G HA3 0.638 4.598 3.960 0.001 0.000 0.299 221 G C -1.368 173.903 174.900 0.619 0.000 1.298 221 G CA -0.976 44.336 45.100 0.353 0.000 0.952 221 G HN 0.550 nan 8.290 nan 0.000 0.477 222 I N 1.373 122.256 120.570 0.522 0.000 2.371 222 I HA 0.439 4.609 4.170 0.001 0.000 0.290 222 I C 0.743 176.941 176.117 0.136 0.000 1.028 222 I CA -0.296 61.181 61.300 0.295 0.000 1.345 222 I CB 1.478 39.584 38.000 0.177 0.000 1.407 222 I HN 0.509 nan 8.210 nan 0.000 0.501 223 A N 5.055 127.848 122.820 -0.045 0.000 2.325 223 A HA 0.864 5.184 4.320 0.001 0.000 0.333 223 A C -0.124 177.316 177.584 -0.240 0.000 1.155 223 A CA -0.385 51.448 52.037 -0.339 0.000 0.814 223 A CB 1.138 19.729 19.000 -0.682 0.000 1.206 223 A HN 0.719 nan 8.150 nan 0.000 0.482 224 T N -0.457 113.938 114.554 -0.265 0.000 2.896 224 T HA 0.727 5.078 4.350 0.001 0.000 0.297 224 T C -3.221 171.342 174.700 -0.228 0.000 1.108 224 T CA -2.028 59.952 62.100 -0.200 0.000 1.004 224 T CB 1.470 70.256 68.868 -0.136 0.000 1.159 224 T HN 0.306 nan 8.240 nan 0.000 0.499 225 P HA 0.204 nan 4.420 nan 0.000 0.269 225 P C -0.258 176.943 177.300 -0.165 0.000 1.209 225 P CA -0.415 62.568 63.100 -0.195 0.000 0.776 225 P CB 0.354 31.960 31.700 -0.156 0.000 0.876 226 K N 1.701 122.001 120.400 -0.168 0.000 2.524 226 K HA 0.153 4.474 4.320 0.001 0.000 0.279 226 K C 1.372 177.917 176.600 -0.091 0.000 0.993 226 K CA 1.363 57.575 56.287 -0.124 0.000 1.030 226 K CB -0.494 31.936 32.500 -0.116 0.000 0.891 226 K HN 0.837 nan 8.250 nan 0.000 0.488 227 G N 1.639 110.397 108.800 -0.070 0.000 2.184 227 G HA2 -0.316 3.645 3.960 0.001 0.000 0.264 227 G HA3 -0.316 3.645 3.960 0.001 0.000 0.264 227 G C 0.214 175.082 174.900 -0.053 0.000 0.975 227 G CA 0.522 45.590 45.100 -0.053 0.000 0.642 227 G HN 0.639 nan 8.290 nan 0.000 0.536 228 S N 0.574 116.233 115.700 -0.069 0.000 2.546 228 S HA 0.389 4.859 4.470 0.001 0.000 0.290 228 S C 1.858 176.430 174.600 -0.047 0.000 1.290 228 S CA 0.966 59.125 58.200 -0.068 0.000 1.069 228 S CB 0.661 63.807 63.200 -0.090 0.000 0.846 228 S HN 1.570 nan 8.310 nan 0.000 0.495 229 S N 4.479 120.154 115.700 -0.040 0.000 2.603 229 S HA 0.012 4.482 4.470 0.001 0.000 0.229 229 S C 1.221 175.814 174.600 -0.012 0.000 0.972 229 S CA 0.111 58.298 58.200 -0.021 0.000 0.935 229 S CB -0.189 63.002 63.200 -0.016 0.000 0.769 229 S HN 0.636 nan 8.310 nan 0.000 0.536 230 L N 1.522 122.728 121.223 -0.030 0.000 2.416 230 L HA 0.426 4.767 4.340 0.001 0.000 0.216 230 L C 2.374 179.251 176.870 0.013 0.000 1.098 230 L CA 0.891 55.725 54.840 -0.011 0.000 0.840 230 L CB -1.071 40.942 42.059 -0.078 0.000 0.981 230 L HN 0.399 nan 8.230 nan 0.000 0.462 231 G N -0.260 108.534 108.800 -0.009 0.000 2.476 231 G HA2 -0.417 3.544 3.960 0.001 0.000 0.218 231 G HA3 -0.417 3.544 3.960 0.001 0.000 0.218 231 G C 1.485 176.399 174.900 0.025 0.000 1.164 231 G CA 1.159 46.260 45.100 0.002 0.000 0.768 231 G HN 0.447 nan 8.290 nan 0.000 0.560 232 N N 0.994 119.707 118.700 0.023 0.000 2.043 232 N HA -0.059 4.681 4.740 0.001 0.000 0.193 232 N C 2.424 177.959 175.510 0.041 0.000 1.037 232 N CA 2.096 55.164 53.050 0.029 0.000 0.851 232 N CB -0.444 38.057 38.487 0.023 0.000 1.027 232 N HN 0.267 nan 8.380 nan 0.000 0.422 233 A N -0.238 122.614 122.820 0.054 0.000 1.933 233 A HA -0.060 4.261 4.320 0.001 0.000 0.218 233 A C 2.430 180.058 177.584 0.074 0.000 1.175 233 A CA 1.460 53.538 52.037 0.068 0.000 0.628 233 A CB -0.830 18.225 19.000 0.091 0.000 0.814 233 A HN 0.212 nan 8.150 nan 0.000 0.444 234 V N 0.717 120.683 119.914 0.087 0.000 2.343 234 V HA -0.259 3.861 4.120 0.001 0.000 0.247 234 V C 2.442 178.575 176.094 0.065 0.000 1.051 234 V CA 2.331 64.684 62.300 0.087 0.000 1.036 234 V CB -1.021 30.856 31.823 0.091 0.000 0.654 234 V HN 0.766 nan 8.190 nan 0.000 0.451 235 N N 0.241 118.977 118.700 0.061 0.000 2.120 235 N HA -0.151 4.590 4.740 0.001 0.000 0.188 235 N C 1.668 177.203 175.510 0.041 0.000 1.024 235 N CA 1.663 54.748 53.050 0.059 0.000 0.852 235 N CB -0.275 38.243 38.487 0.052 0.000 1.003 235 N HN 0.446 nan 8.380 nan 0.000 0.424 236 L N -0.413 120.830 121.223 0.032 0.000 2.093 236 L HA -0.053 4.287 4.340 0.001 0.000 0.208 236 L C 2.441 179.306 176.870 -0.007 0.000 1.085 236 L CA 1.164 56.014 54.840 0.017 0.000 0.755 236 L CB -0.676 41.396 42.059 0.022 0.000 0.904 236 L HN 0.230 nan 8.230 nan 0.000 0.435 237 A N -0.275 122.539 122.820 -0.009 0.000 1.933 237 A HA -0.123 4.198 4.320 0.001 0.000 0.218 237 A C 2.357 179.888 177.584 -0.088 0.000 1.175 237 A CA 1.528 53.519 52.037 -0.077 0.000 0.628 237 A CB -0.703 18.276 19.000 -0.035 0.000 0.814 237 A HN 0.190 nan 8.150 nan 0.000 0.444 238 V N 0.202 120.109 119.914 -0.011 0.000 2.343 238 V HA -0.247 3.874 4.120 0.001 0.000 0.247 238 V C 2.560 178.667 176.094 0.021 0.000 1.051 238 V CA 1.900 64.218 62.300 0.030 0.000 1.036 238 V CB -0.706 31.183 31.823 0.110 0.000 0.654 238 V HN 0.579 nan 8.190 nan 0.000 0.451 239 L N -0.242 120.989 121.223 0.013 0.000 2.046 239 L HA -0.224 4.116 4.340 0.001 0.000 0.208 239 L C 2.590 179.448 176.870 -0.021 0.000 1.077 239 L CA 1.991 56.835 54.840 0.006 0.000 0.747 239 L CB -0.677 41.386 42.059 0.007 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.741 121.107 120.400 -0.056 0.000 2.026 240 K HA -0.179 4.141 4.320 0.001 0.000 0.208 240 K C 2.165 178.699 176.600 -0.111 0.000 1.048 240 K CA 1.327 57.558 56.287 -0.092 0.000 0.929 240 K CB -0.086 32.320 32.500 -0.157 0.000 0.713 240 K HN 0.206 nan 8.250 nan 0.000 0.439 241 L N 0.879 122.016 121.223 -0.143 0.000 2.083 241 L HA -0.177 4.163 4.340 0.001 0.000 0.209 241 L C 2.454 179.308 176.870 -0.026 0.000 1.083 241 L CA 1.318 56.094 54.840 -0.107 0.000 0.752 241 L CB -0.584 41.410 42.059 -0.109 0.000 0.899 241 L HN 0.415 nan 8.230 nan 0.000 0.433 242 N N 0.191 118.891 118.700 0.001 0.000 2.106 242 N HA -0.211 4.529 4.740 0.001 0.000 0.188 242 N C 1.720 177.238 175.510 0.013 0.000 1.029 242 N CA 1.185 54.253 53.050 0.030 0.000 0.848 242 N CB 0.119 38.632 38.487 0.043 0.000 1.007 242 N HN 0.384 nan 8.380 nan 0.000 0.423 243 E N 0.207 120.406 120.200 -0.001 0.000 2.204 243 E HA -0.156 4.194 4.350 0.001 0.000 0.195 243 E C 1.488 178.087 176.600 -0.001 0.000 0.990 243 E CA 0.775 57.174 56.400 -0.002 0.000 0.821 243 E CB 0.087 29.783 29.700 -0.006 0.000 0.750 243 E HN 0.497 nan 8.360 nan 0.000 0.477 244 Q N -0.770 119.025 119.800 -0.007 0.000 2.444 244 Q HA 0.052 4.392 4.340 0.001 0.000 0.206 244 Q C 1.002 177.009 176.000 0.010 0.000 0.948 244 Q CA 0.410 56.213 55.803 -0.000 0.000 0.946 244 Q CB 0.738 29.471 28.738 -0.008 0.000 1.027 244 Q HN 0.403 nan 8.270 nan 0.000 0.513 245 G N 1.028 109.838 108.800 0.015 0.000 2.162 245 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 245 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 245 G C 0.619 175.543 174.900 0.039 0.000 0.976 245 G CA 0.348 45.464 45.100 0.027 0.000 0.655 245 G HN 0.406 nan 8.290 nan 0.000 0.533 246 L N 0.233 121.474 121.223 0.029 0.000 2.056 246 L HA 0.105 4.446 4.340 0.001 0.000 0.207 246 L C 2.829 179.731 176.870 0.052 0.000 1.078 246 L CA 2.460 57.318 54.840 0.031 0.000 0.749 246 L CB -0.768 41.295 42.059 0.005 0.000 0.901 246 L HN 0.493 nan 8.230 nan 0.000 0.433 247 L N -0.530 120.737 121.223 0.073 0.000 2.046 247 L HA -0.223 4.117 4.340 0.001 0.000 0.208 247 L C 2.274 179.268 176.870 0.206 0.000 1.077 247 L CA 1.231 56.163 54.840 0.154 0.000 0.747 247 L CB -0.784 41.402 42.059 0.211 0.000 0.896 247 L HN 0.222 nan 8.230 nan 0.000 0.432 248 D N 0.222 120.704 120.400 0.136 0.000 2.144 248 D HA -0.179 4.462 4.640 0.001 0.000 0.200 248 D C 2.128 178.515 176.300 0.145 0.000 0.978 248 D CA 1.056 55.130 54.000 0.124 0.000 0.833 248 D CB 0.015 40.858 40.800 0.072 0.000 0.961 248 D HN 0.253 nan 8.370 nan 0.000 0.470 249 K N 0.225 120.697 120.400 0.120 0.000 2.057 249 K HA -0.133 4.188 4.320 0.001 0.000 0.207 249 K C 1.964 178.663 176.600 0.166 0.000 1.049 249 K CA 0.569 56.925 56.287 0.114 0.000 0.931 249 K CB -0.018 32.526 32.500 0.072 0.000 0.714 249 K HN -0.045 nan 8.250 nan 0.000 0.440 250 L N 1.783 123.121 121.223 0.191 0.000 2.046 250 L HA -0.156 4.184 4.340 0.001 0.000 0.208 250 L C 2.369 179.613 176.870 0.624 0.000 1.077 250 L CA 1.763 56.781 54.840 0.297 0.000 0.747 250 L CB -0.848 41.209 42.059 -0.003 0.000 0.896 250 L HN 0.176 nan 8.230 nan 0.000 0.432 251 K N -0.147 120.613 120.400 0.599 0.000 2.002 251 K HA -0.229 4.091 4.320 0.001 0.000 0.209 251 K C 2.010 178.907 176.600 0.495 0.000 1.048 251 K CA 1.796 58.374 56.287 0.485 0.000 0.930 251 K CB -0.277 32.264 32.500 0.068 0.000 0.714 251 K HN 0.256 nan 8.250 nan 0.000 0.438 252 N N 0.577 119.497 118.700 0.366 0.000 2.104 252 N HA -0.241 4.500 4.740 0.001 0.000 0.190 252 N C 1.629 177.345 175.510 0.343 0.000 1.024 252 N CA 1.808 55.096 53.050 0.397 0.000 0.853 252 N CB -0.089 38.541 38.487 0.238 0.000 1.008 252 N HN 0.305 nan 8.380 nan 0.000 0.424 253 K N -0.764 119.771 120.400 0.225 0.000 2.002 253 K HA -0.160 4.160 4.320 0.001 0.000 0.209 253 K C 1.621 178.191 176.600 -0.050 0.000 1.048 253 K CA 1.675 57.959 56.287 -0.004 0.000 0.930 253 K CB -0.374 32.013 32.500 -0.189 0.000 0.714 253 K HN 0.323 nan 8.250 nan 0.000 0.438 254 W N -0.606 120.897 121.300 0.338 0.000 2.518 254 W HA 0.012 4.672 4.660 0.001 0.000 0.273 254 W C 1.998 178.606 176.519 0.149 0.000 1.247 254 W CA -0.208 57.274 57.345 0.228 0.000 1.288 254 W CB -0.039 29.539 29.460 0.196 0.000 1.107 254 W HN 0.216 nan 8.180 nan 0.000 0.586 255 W N -2.135 119.262 121.300 0.161 0.000 2.574 255 W HA -0.042 4.618 4.660 0.001 0.000 0.282 255 W C 1.332 177.540 176.519 -0.517 0.000 1.197 255 W CA 0.957 58.206 57.345 -0.160 0.000 1.376 255 W CB -0.495 28.715 29.460 -0.416 0.000 1.091 255 W HN -0.036 nan 8.180 nan 0.000 0.569 256 Y N -0.453 120.042 120.300 0.325 0.000 2.594 256 Y HA 0.026 4.576 4.550 0.001 0.000 0.283 256 Y C 2.044 177.995 175.900 0.086 0.000 1.140 256 Y CA 0.247 58.450 58.100 0.172 0.000 1.261 256 Y CB -0.956 37.597 38.460 0.155 0.000 1.358 256 Y HN -0.304 nan 8.280 nan 0.000 0.513 257 D N 0.796 121.310 120.400 0.191 0.000 2.149 257 D HA -0.126 4.514 4.640 0.001 0.000 0.198 257 D C 1.154 177.463 176.300 0.014 0.000 0.990 257 D CA 1.481 55.524 54.000 0.071 0.000 0.839 257 D CB -0.134 40.668 40.800 0.003 0.000 0.948 257 D HN 0.301 nan 8.370 nan 0.000 0.460 258 K N 0.311 120.705 120.400 -0.010 0.000 2.417 258 K HA 0.214 4.535 4.320 0.001 0.000 0.196 258 K C 0.971 177.562 176.600 -0.014 0.000 1.023 258 K CA -0.259 56.011 56.287 -0.028 0.000 1.122 258 K CB 0.863 33.332 32.500 -0.052 0.000 0.850 258 K HN -0.022 nan 8.250 nan 0.000 0.521 259 G N 1.206 110.003 108.800 -0.006 0.000 2.554 259 G HA2 -0.058 3.902 3.960 0.001 0.000 0.238 259 G HA3 -0.058 3.902 3.960 0.001 0.000 0.238 259 G C 0.010 174.893 174.900 -0.029 0.000 1.259 259 G CA -0.287 44.786 45.100 -0.046 0.000 0.843 259 G HN 0.262 nan 8.290 nan 0.000 0.582 260 E N -0.417 119.750 120.200 -0.057 0.000 2.526 260 E HA 0.137 4.488 4.350 0.001 0.000 0.208 260 E C 0.218 176.809 176.600 -0.015 0.000 0.997 260 E CA -0.309 56.071 56.400 -0.033 0.000 0.961 260 E CB 0.537 30.207 29.700 -0.051 0.000 1.030 260 E HN 0.388 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.598 118.600 -0.003 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.338 56.329 0.015 0.000 1.963 261 c CB 0.000 42.519 42.510 0.014 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568