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 3fat_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRTVVVTTIM ESPYVMYKKN HEMFEGNDKY EGYCVDLASE IAKHIGIKYK DATA SEQUENCE IAIVPDGKYG ARDADTKIWN GMVGELVYGK AEIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLAKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVYEKMWTYM RSAEPSVFTR TTAEGVARVR KSKGKFAFLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGV ATPKGSSLRT PVNLAVLKLS EAGVLDKLKN DATA SEQUENCE KWWYDKGEc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 R N -0.830 119.679 120.500 0.015 0.000 2.679 2 R HA 0.552 4.893 4.340 0.002 0.000 0.269 2 R C -0.821 175.493 176.300 0.023 0.000 1.076 2 R CA 0.016 56.125 56.100 0.016 0.000 1.160 2 R CB 0.375 30.683 30.300 0.014 0.000 1.054 2 R HN 0.260 nan 8.270 nan 0.000 0.507 3 T N 2.368 116.934 114.554 0.020 0.000 2.727 3 T HA 0.185 4.536 4.350 0.002 0.000 0.298 3 T C -0.079 174.646 174.700 0.042 0.000 0.942 3 T CA -0.554 61.563 62.100 0.028 0.000 0.997 3 T CB 0.849 69.721 68.868 0.007 0.000 0.917 3 T HN 0.334 nan 8.240 nan 0.000 0.487 4 V N 4.987 124.944 119.914 0.072 0.000 2.555 4 V HA 0.117 4.238 4.120 0.002 0.000 0.286 4 V C 0.565 176.706 176.094 0.079 0.000 1.044 4 V CA -0.521 61.819 62.300 0.066 0.000 1.026 4 V CB 1.081 32.943 31.823 0.065 0.000 0.981 4 V HN 0.611 nan 8.190 nan 0.000 0.480 5 V N 6.295 126.234 119.914 0.041 0.000 2.455 5 V HA 0.197 4.318 4.120 0.002 0.000 0.273 5 V C 0.137 176.241 176.094 0.017 0.000 1.045 5 V CA -0.242 62.078 62.300 0.034 0.000 0.976 5 V CB 1.329 33.160 31.823 0.014 0.000 0.993 5 V HN 0.601 nan 8.190 nan 0.000 0.475 6 V N 4.611 124.543 119.914 0.030 0.000 2.328 6 V HA 0.280 4.401 4.120 0.002 0.000 0.278 6 V C 0.505 176.569 176.094 -0.049 0.000 1.021 6 V CA -0.217 62.073 62.300 -0.016 0.000 0.838 6 V CB 1.666 33.484 31.823 -0.007 0.000 0.999 6 V HN 0.936 nan 8.190 nan 0.000 0.447 7 T N 4.103 118.615 114.554 -0.070 0.000 2.869 7 T HA 0.534 4.885 4.350 0.002 0.000 0.295 7 T C -0.069 174.559 174.700 -0.121 0.000 0.987 7 T CA 0.310 62.357 62.100 -0.089 0.000 1.109 7 T CB 1.065 69.886 68.868 -0.078 0.000 0.932 7 T HN 0.915 nan 8.240 nan 0.000 0.518 8 T N 3.477 117.936 114.554 -0.157 0.000 2.645 8 T HA 0.673 5.024 4.350 0.002 0.000 0.300 8 T C -1.778 172.785 174.700 -0.229 0.000 1.210 8 T CA -0.685 61.301 62.100 -0.191 0.000 1.034 8 T CB 1.045 69.787 68.868 -0.210 0.000 1.537 8 T HN 0.682 nan 8.240 nan 0.000 0.492 9 I N 1.502 121.920 120.570 -0.254 0.000 2.722 9 I HA 0.476 4.647 4.170 0.002 0.000 0.295 9 I C -0.849 175.134 176.117 -0.225 0.000 1.161 9 I CA -1.233 59.903 61.300 -0.274 0.000 1.032 9 I CB 1.992 39.733 38.000 -0.432 0.000 1.244 9 I HN 0.571 nan 8.210 nan 0.000 0.421 10 M N 5.415 124.900 119.600 -0.193 0.000 2.350 10 M HA 0.238 4.719 4.480 0.002 0.000 0.338 10 M C -0.669 175.583 176.300 -0.079 0.000 1.559 10 M CA 0.442 55.648 55.300 -0.157 0.000 1.217 10 M CB -0.843 31.669 32.600 -0.146 0.000 1.808 10 M HN 0.397 nan 8.290 nan 0.000 0.458 11 E N 1.770 121.941 120.200 -0.049 0.000 2.404 11 E HA 0.314 4.665 4.350 0.002 0.000 0.298 11 E C -1.268 175.348 176.600 0.027 0.000 0.908 11 E CA -0.079 56.346 56.400 0.041 0.000 0.808 11 E CB 1.151 30.912 29.700 0.100 0.000 1.380 11 E HN 0.516 nan 8.360 nan 0.000 0.392 12 S N 5.602 121.284 115.700 -0.030 0.000 2.549 12 S HA 0.280 4.751 4.470 0.002 0.000 0.279 12 S C -1.908 172.378 174.600 -0.523 0.000 1.321 12 S CA -0.781 57.297 58.200 -0.203 0.000 1.054 12 S CB 0.894 64.064 63.200 -0.050 0.000 0.899 12 S HN 0.469 nan 8.310 nan 0.000 0.497 13 P HA 0.244 nan 4.420 nan 0.000 0.262 13 P C -0.174 176.668 177.300 -0.763 0.000 1.651 13 P CA -0.173 62.406 63.100 -0.869 0.000 1.119 13 P CB -0.044 30.979 31.700 -1.129 0.000 1.552 14 Y N 0.051 120.124 120.300 -0.377 0.000 2.184 14 Y HA 0.009 4.560 4.550 0.002 0.000 0.290 14 Y C 1.363 177.088 175.900 -0.292 0.000 1.129 14 Y CA 1.108 59.077 58.100 -0.218 0.000 1.144 14 Y CB -0.014 38.399 38.460 -0.079 0.000 0.995 14 Y HN -0.233 nan 8.280 nan 0.000 0.513 15 V N 1.338 121.184 119.914 -0.114 0.000 2.567 15 V HA 0.359 4.480 4.120 0.002 0.000 0.298 15 V C -0.633 175.355 176.094 -0.176 0.000 1.047 15 V CA -0.847 61.343 62.300 -0.184 0.000 0.880 15 V CB 1.583 33.282 31.823 -0.207 0.000 1.009 15 V HN 0.088 nan 8.190 nan 0.000 0.429 16 M N 3.392 122.899 119.600 -0.155 0.000 2.550 16 M HA 0.595 5.076 4.480 0.002 0.000 0.292 16 M C -1.413 174.860 176.300 -0.044 0.000 1.221 16 M CA -0.779 54.459 55.300 -0.104 0.000 0.873 16 M CB 2.775 35.335 32.600 -0.065 0.000 1.727 16 M HN 0.451 nan 8.290 nan 0.000 0.459 17 Y N 1.858 122.146 120.300 -0.021 0.000 2.425 17 Y HA 0.166 4.717 4.550 0.002 0.000 0.331 17 Y C 0.574 176.439 175.900 -0.058 0.000 1.157 17 Y CA 0.151 58.173 58.100 -0.130 0.000 1.372 17 Y CB 0.352 38.597 38.460 -0.357 0.000 1.253 17 Y HN 0.431 nan 8.280 nan 0.000 0.536 18 K N 2.477 122.943 120.400 0.110 0.000 2.276 18 K HA 0.026 4.347 4.320 0.002 0.000 0.259 18 K C 0.183 176.875 176.600 0.154 0.000 1.001 18 K CA -0.547 55.762 56.287 0.036 0.000 0.927 18 K CB 0.461 32.810 32.500 -0.251 0.000 0.969 18 K HN 0.522 nan 8.250 nan 0.000 0.490 19 K N 2.322 122.805 120.400 0.139 0.000 2.451 19 K HA -0.123 4.198 4.320 0.002 0.000 0.280 19 K C -0.545 176.181 176.600 0.209 0.000 1.020 19 K CA 0.217 56.603 56.287 0.165 0.000 1.008 19 K CB 0.178 32.756 32.500 0.131 0.000 0.917 19 K HN 0.571 nan 8.250 nan 0.000 0.478 20 N N 3.036 121.825 118.700 0.148 0.000 2.758 20 N HA -0.198 4.543 4.740 0.002 0.000 0.248 20 N C 0.692 176.286 175.510 0.140 0.000 1.076 20 N CA 1.238 54.331 53.050 0.073 0.000 0.696 20 N CB -1.727 36.820 38.487 0.101 0.000 0.979 20 N HN 0.827 nan 8.380 nan 0.000 0.550 21 H N -0.436 118.696 119.070 0.103 0.000 2.457 21 H HA -0.066 4.491 4.556 0.002 0.000 0.297 21 H C 0.996 176.380 175.328 0.094 0.000 1.092 21 H CA 1.534 57.642 56.048 0.100 0.000 1.309 21 H CB 0.008 29.681 29.762 -0.148 0.000 1.382 21 H HN 0.307 nan 8.280 nan 0.000 0.535 22 E N 0.584 120.520 120.200 -0.439 0.000 2.333 22 E HA -0.042 4.309 4.350 0.002 0.000 0.198 22 E C 1.869 178.398 176.600 -0.118 0.000 1.007 22 E CA 0.683 56.925 56.400 -0.264 0.000 0.845 22 E CB -0.006 29.495 29.700 -0.330 0.000 0.766 22 E HN 0.479 nan 8.360 nan 0.000 0.507 23 M N -0.303 119.237 119.600 -0.099 0.000 2.561 23 M HA 0.152 4.633 4.480 0.002 0.000 0.238 23 M C -0.273 175.771 176.300 -0.427 0.000 1.131 23 M CA 0.520 55.661 55.300 -0.265 0.000 1.046 23 M CB -0.077 32.298 32.600 -0.376 0.000 1.532 23 M HN -0.044 nan 8.290 nan 0.000 0.497 24 F N 0.198 120.119 119.950 -0.048 0.000 2.575 24 F HA 0.448 4.976 4.527 0.002 0.000 0.330 24 F C 0.625 176.408 175.800 -0.028 0.000 1.056 24 F CA -1.014 56.970 58.000 -0.027 0.000 0.964 24 F CB 1.189 40.180 39.000 -0.014 0.000 1.258 24 F HN -0.152 nan 8.300 nan 0.000 0.484 25 E N 0.264 120.571 120.200 0.179 0.000 2.244 25 E HA 0.485 4.836 4.350 0.002 0.000 0.266 25 E C 0.520 177.177 176.600 0.096 0.000 0.914 25 E CA -0.052 56.406 56.400 0.098 0.000 0.794 25 E CB 1.669 31.401 29.700 0.054 0.000 1.210 25 E HN 0.737 nan 8.360 nan 0.000 0.414 26 G N 3.345 112.195 108.800 0.082 0.000 2.652 26 G HA2 -0.425 3.536 3.960 0.002 0.000 0.318 26 G HA3 -0.425 3.536 3.960 0.002 0.000 0.318 26 G C 0.911 175.896 174.900 0.141 0.000 1.295 26 G CA 0.685 45.844 45.100 0.099 0.000 0.999 26 G HN 0.576 nan 8.290 nan 0.000 0.548 27 N N 1.477 120.253 118.700 0.126 0.000 2.192 27 N HA -0.064 4.677 4.740 0.002 0.000 0.188 27 N C 1.554 177.163 175.510 0.164 0.000 1.013 27 N CA 1.646 54.811 53.050 0.191 0.000 0.863 27 N CB -0.394 38.107 38.487 0.024 0.000 0.990 27 N HN 0.539 nan 8.380 nan 0.000 0.430 28 D N 0.482 120.931 120.400 0.081 0.000 2.378 28 D HA -0.052 4.589 4.640 0.002 0.000 0.222 28 D C 1.300 177.508 176.300 -0.153 0.000 0.980 28 D CA 0.529 54.548 54.000 0.030 0.000 0.907 28 D CB 0.004 40.907 40.800 0.172 0.000 0.899 28 D HN 0.376 nan 8.370 nan 0.000 0.527 29 K N -0.474 119.824 120.400 -0.170 0.000 2.365 29 K HA -0.044 4.277 4.320 0.002 0.000 0.199 29 K C 0.054 176.384 176.600 -0.450 0.000 1.045 29 K CA 0.550 56.632 56.287 -0.343 0.000 0.962 29 K CB 0.247 32.462 32.500 -0.474 0.000 0.759 29 K HN 0.180 nan 8.250 nan 0.000 0.469 30 Y N 0.842 121.118 120.300 -0.039 0.000 2.528 30 Y HA 0.264 4.815 4.550 0.001 0.000 0.335 30 Y C 0.041 175.882 175.900 -0.097 0.000 1.093 30 Y CA -1.316 56.734 58.100 -0.083 0.000 1.134 30 Y CB 1.418 39.812 38.460 -0.109 0.000 1.253 30 Y HN -0.010 nan 8.280 nan 0.000 0.478 31 E N -0.006 120.224 120.200 0.049 0.000 2.433 31 E HA 0.833 5.184 4.350 0.002 0.000 0.278 31 E C -0.747 175.662 176.600 -0.318 0.000 0.976 31 E CA -1.226 55.161 56.400 -0.021 0.000 0.793 31 E CB 2.579 32.349 29.700 0.117 0.000 1.311 31 E HN 0.918 nan 8.360 nan 0.000 0.460 32 G N -0.114 108.237 108.800 -0.749 0.000 2.361 32 G HA2 -0.140 3.821 3.960 0.002 0.000 0.331 32 G HA3 -0.140 3.821 3.960 0.002 0.000 0.331 32 G C -0.568 173.550 174.900 -1.304 0.000 1.324 32 G CA -0.323 43.818 45.100 -1.600 0.000 0.984 32 G HN 0.655 nan 8.290 nan 0.000 0.586 33 Y N -0.235 119.207 120.300 -1.430 0.000 2.114 33 Y HA -0.157 4.394 4.550 0.002 0.000 0.282 33 Y C 2.987 178.772 175.900 -0.191 0.000 1.165 33 Y CA 3.195 60.964 58.100 -0.551 0.000 1.148 33 Y CB -0.253 38.109 38.460 -0.163 0.000 0.972 33 Y HN 0.550 nan 8.280 nan 0.000 0.504 34 C N -1.085 118.256 119.300 0.068 0.000 2.464 34 C HA -0.042 4.419 4.460 0.002 0.000 0.278 34 C C 2.679 177.597 174.990 -0.121 0.000 1.375 34 C CA 0.714 59.748 59.018 0.027 0.000 1.761 34 C CB -0.995 26.806 27.740 0.102 0.000 1.944 34 C HN 0.515 nan 8.230 nan 0.000 0.509 35 V N 1.172 121.001 119.914 -0.141 0.000 2.358 35 V HA -0.180 3.941 4.120 0.002 0.000 0.246 35 V C 2.085 178.149 176.094 -0.049 0.000 1.047 35 V CA 2.121 64.374 62.300 -0.079 0.000 1.035 35 V CB -0.633 31.160 31.823 -0.049 0.000 0.658 35 V HN 0.454 nan 8.190 nan 0.000 0.452 36 D N 0.002 120.363 120.400 -0.066 0.000 2.117 36 D HA -0.130 4.511 4.640 0.002 0.000 0.198 36 D C 1.971 178.199 176.300 -0.120 0.000 0.982 36 D CA 1.041 55.025 54.000 -0.026 0.000 0.828 36 D CB -0.314 40.527 40.800 0.068 0.000 0.967 36 D HN 0.337 nan 8.370 nan 0.000 0.464 37 L N 1.031 122.110 121.223 -0.240 0.000 2.046 37 L HA -0.086 4.255 4.340 0.002 0.000 0.208 37 L C 2.099 178.834 176.870 -0.224 0.000 1.077 37 L CA 1.747 56.423 54.840 -0.274 0.000 0.747 37 L CB -0.822 40.999 42.059 -0.396 0.000 0.896 37 L HN -0.025 nan 8.230 nan 0.000 0.432 38 A N -1.548 121.131 122.820 -0.235 0.000 1.908 38 A HA -0.248 4.073 4.320 0.002 0.000 0.218 38 A C 2.544 179.895 177.584 -0.388 0.000 1.181 38 A CA 2.043 53.869 52.037 -0.352 0.000 0.627 38 A CB -1.184 17.607 19.000 -0.348 0.000 0.818 38 A HN 0.552 nan 8.150 nan 0.000 0.445 39 S N -0.790 114.823 115.700 -0.145 0.000 2.368 39 S HA -0.160 4.311 4.470 0.002 0.000 0.224 39 S C 1.944 176.516 174.600 -0.046 0.000 1.029 39 S CA 1.494 59.694 58.200 0.001 0.000 0.988 39 S CB -0.369 62.885 63.200 0.090 0.000 0.838 39 S HN 0.570 nan 8.310 nan 0.000 0.462 40 E N 0.860 121.023 120.200 -0.062 0.000 2.072 40 E HA -0.058 4.293 4.350 0.002 0.000 0.191 40 E C 2.127 178.732 176.600 0.009 0.000 0.985 40 E CA 1.061 57.443 56.400 -0.029 0.000 0.801 40 E CB -0.372 29.332 29.700 0.006 0.000 0.750 40 E HN 0.593 nan 8.360 nan 0.000 0.452 41 I N 1.212 121.754 120.570 -0.047 0.000 2.142 41 I HA -0.254 3.917 4.170 0.002 0.000 0.240 41 I C 2.589 178.679 176.117 -0.045 0.000 1.078 41 I CA 1.051 62.332 61.300 -0.032 0.000 1.343 41 I CB -0.410 37.522 38.000 -0.114 0.000 1.046 41 I HN -0.000 nan 8.210 nan 0.000 0.405 42 A N 0.718 123.454 122.820 -0.139 0.000 1.917 42 A HA -0.297 4.024 4.320 0.002 0.000 0.219 42 A C 2.387 179.968 177.584 -0.005 0.000 1.182 42 A CA 2.138 54.127 52.037 -0.080 0.000 0.633 42 A CB -0.609 18.342 19.000 -0.081 0.000 0.819 42 A HN 0.385 nan 8.150 nan 0.000 0.448 43 K N -1.518 118.862 120.400 -0.034 0.000 2.057 43 K HA -0.205 4.116 4.320 0.002 0.000 0.207 43 K C 1.914 178.446 176.600 -0.113 0.000 1.049 43 K CA 1.509 57.745 56.287 -0.086 0.000 0.931 43 K CB -0.266 32.136 32.500 -0.165 0.000 0.714 43 K HN 0.627 nan 8.250 nan 0.000 0.440 44 H N 0.162 119.224 119.070 -0.013 0.000 2.470 44 H HA -0.023 4.534 4.556 0.001 0.000 0.289 44 H C 1.836 177.158 175.328 -0.011 0.000 1.033 44 H CA 1.468 57.509 56.048 -0.012 0.000 1.331 44 H CB 0.258 30.010 29.762 -0.017 0.000 1.414 44 H HN 0.436 nan 8.280 nan 0.000 0.545 45 I N -3.571 117.054 120.570 0.092 0.000 4.018 45 I HA 0.360 4.531 4.170 0.002 0.000 0.337 45 I C 0.836 176.973 176.117 0.032 0.000 1.327 45 I CA 0.339 61.669 61.300 0.050 0.000 1.100 45 I CB 0.568 38.584 38.000 0.026 0.000 1.025 45 I HN 0.064 nan 8.210 nan 0.000 0.396 46 G N 3.703 112.521 108.800 0.030 0.000 2.324 46 G HA2 -0.246 3.715 3.960 0.002 0.000 0.292 46 G HA3 -0.246 3.715 3.960 0.002 0.000 0.292 46 G C -0.202 174.719 174.900 0.035 0.000 1.079 46 G CA 0.613 45.730 45.100 0.027 0.000 1.026 46 G HN 0.827 nan 8.290 nan 0.000 0.506 47 I N -3.796 116.805 120.570 0.052 0.000 2.892 47 I HA 0.841 5.012 4.170 0.002 0.000 0.306 47 I C -0.069 176.131 176.117 0.139 0.000 1.078 47 I CA -1.702 59.642 61.300 0.073 0.000 1.032 47 I CB 1.795 39.831 38.000 0.061 0.000 1.229 47 I HN -0.057 nan 8.210 nan 0.000 0.435 48 K N 2.904 123.378 120.400 0.123 0.000 2.098 48 K HA 0.583 4.904 4.320 0.002 0.000 0.258 48 K C -1.513 175.208 176.600 0.201 0.000 0.973 48 K CA -0.603 55.759 56.287 0.127 0.000 0.898 48 K CB 1.727 34.245 32.500 0.030 0.000 1.057 48 K HN 0.736 nan 8.250 nan 0.000 0.447 49 Y N -1.556 118.742 120.300 -0.003 0.000 2.638 49 Y HA 0.595 5.145 4.550 0.001 0.000 0.335 49 Y C -1.412 174.488 175.900 0.000 0.000 1.155 49 Y CA -1.462 56.633 58.100 -0.008 0.000 1.046 49 Y CB 1.425 39.873 38.460 -0.019 0.000 1.303 49 Y HN 0.344 nan 8.280 nan 0.000 0.460 50 K N 2.240 122.682 120.400 0.072 0.000 2.507 50 K HA 0.543 4.864 4.320 0.002 0.000 0.252 50 K C -1.792 174.863 176.600 0.091 0.000 0.943 50 K CA -0.471 55.820 56.287 0.006 0.000 0.808 50 K CB 1.152 33.657 32.500 0.008 0.000 1.142 50 K HN 0.806 nan 8.250 nan 0.000 0.426 51 I N 3.402 124.023 120.570 0.085 0.000 2.533 51 I HA 0.268 4.439 4.170 0.002 0.000 0.284 51 I C -0.071 176.026 176.117 -0.034 0.000 1.109 51 I CA 0.016 61.322 61.300 0.009 0.000 1.412 51 I CB 1.148 39.088 38.000 -0.100 0.000 1.396 51 I HN 0.724 nan 8.210 nan 0.000 0.543 52 A N 8.099 130.878 122.820 -0.068 0.000 2.375 52 A HA 0.562 4.883 4.320 0.002 0.000 0.291 52 A C -0.440 177.085 177.584 -0.099 0.000 1.160 52 A CA -0.634 51.374 52.037 -0.049 0.000 0.747 52 A CB 0.553 19.545 19.000 -0.013 0.000 1.170 52 A HN 0.485 nan 8.150 nan 0.000 0.458 53 I N 2.671 123.176 120.570 -0.108 0.000 2.598 53 I HA -0.001 4.170 4.170 0.002 0.000 0.284 53 I C 1.046 177.113 176.117 -0.082 0.000 1.140 53 I CA 0.176 61.396 61.300 -0.133 0.000 1.420 53 I CB 0.930 38.864 38.000 -0.111 0.000 1.387 53 I HN 0.426 nan 8.210 nan 0.000 0.553 54 V N 10.566 130.417 119.914 -0.105 0.000 2.539 54 V HA -0.024 4.097 4.120 0.002 0.000 0.300 54 V C -1.125 174.942 176.094 -0.045 0.000 1.019 54 V CA -0.484 61.771 62.300 -0.075 0.000 1.160 54 V CB 0.652 32.411 31.823 -0.106 0.000 0.901 54 V HN 0.658 nan 8.190 nan 0.000 0.481 55 P HA -0.125 nan 4.420 nan 0.000 0.215 55 P C 0.955 178.256 177.300 0.003 0.000 1.153 55 P CA 1.600 64.701 63.100 0.001 0.000 0.853 55 P CB 0.061 31.769 31.700 0.012 0.000 0.788 56 D N -1.910 118.493 120.400 0.004 0.000 2.340 56 D HA 0.081 4.722 4.640 0.002 0.000 0.220 56 D C 1.314 177.614 176.300 0.000 0.000 1.039 56 D CA 0.591 54.597 54.000 0.011 0.000 0.866 56 D CB -1.108 39.708 40.800 0.027 0.000 0.913 56 D HN 0.193 nan 8.370 nan 0.000 0.523 57 G N 0.235 109.017 108.800 -0.031 0.000 2.179 57 G HA2 -0.333 3.628 3.960 0.002 0.000 0.257 57 G HA3 -0.333 3.628 3.960 0.002 0.000 0.257 57 G C 0.052 174.906 174.900 -0.076 0.000 1.010 57 G CA 0.528 45.593 45.100 -0.059 0.000 0.736 57 G HN 0.507 nan 8.290 nan 0.000 0.513 58 K N -1.592 118.770 120.400 -0.062 0.000 2.166 58 K HA 0.611 4.932 4.320 0.002 0.000 0.245 58 K C 0.729 177.267 176.600 -0.102 0.000 0.967 58 K CA -1.050 55.229 56.287 -0.014 0.000 0.863 58 K CB 1.116 33.659 32.500 0.072 0.000 1.107 58 K HN 0.016 nan 8.250 nan 0.000 0.436 59 Y N 0.558 120.890 120.300 0.053 0.000 2.130 59 Y HA 0.047 4.598 4.550 0.001 0.000 0.287 59 Y C 1.171 177.124 175.900 0.087 0.000 1.124 59 Y CA 1.265 59.394 58.100 0.048 0.000 1.118 59 Y CB 0.383 38.870 38.460 0.044 0.000 0.994 59 Y HN 0.777 nan 8.280 nan 0.000 0.497 60 G N -0.898 108.076 108.800 0.290 0.000 2.196 60 G HA2 0.492 4.453 3.960 0.002 0.000 0.215 60 G HA3 0.492 4.453 3.960 0.002 0.000 0.215 60 G C -1.778 173.339 174.900 0.361 0.000 1.640 60 G CA -0.454 44.823 45.100 0.295 0.000 0.946 60 G HN 0.461 nan 8.290 nan 0.000 0.710 61 A N 2.253 125.263 122.820 0.316 0.000 2.594 61 A HA 0.922 5.243 4.320 0.002 0.000 0.291 61 A C -0.229 177.241 177.584 -0.190 0.000 1.105 61 A CA -0.830 51.296 52.037 0.149 0.000 0.694 61 A CB 1.683 20.711 19.000 0.047 0.000 1.291 61 A HN 1.019 nan 8.150 nan 0.000 0.410 62 R N 1.491 121.527 120.500 -0.773 0.000 2.216 62 R HA 0.147 4.488 4.340 0.002 0.000 0.332 62 R C -0.726 175.304 176.300 -0.449 0.000 1.056 62 R CA -0.380 55.095 56.100 -1.042 0.000 0.901 62 R CB 0.359 29.763 30.300 -1.494 0.000 1.039 62 R HN 0.848 nan 8.270 nan 0.000 0.456 63 D N 3.489 123.719 120.400 -0.283 0.000 2.487 63 D HA -0.073 4.568 4.640 0.002 0.000 0.243 63 D C 0.752 176.965 176.300 -0.146 0.000 1.154 63 D CA 0.319 54.227 54.000 -0.153 0.000 0.876 63 D CB 1.292 42.038 40.800 -0.089 0.000 1.161 63 D HN 0.695 nan 8.370 nan 0.000 0.478 64 A N 4.633 127.389 122.820 -0.106 0.000 1.933 64 A HA -0.201 4.120 4.320 0.002 0.000 0.218 64 A C 1.672 179.219 177.584 -0.062 0.000 1.175 64 A CA 1.371 53.359 52.037 -0.082 0.000 0.628 64 A CB -0.014 18.956 19.000 -0.051 0.000 0.814 64 A HN 0.617 nan 8.150 nan 0.000 0.444 65 D N -0.816 119.552 120.400 -0.052 0.000 2.107 65 D HA -0.071 4.570 4.640 0.002 0.000 0.204 65 D C 2.349 178.624 176.300 -0.041 0.000 0.978 65 D CA 2.347 56.324 54.000 -0.038 0.000 0.852 65 D CB -0.793 39.990 40.800 -0.029 0.000 1.008 65 D HN 0.557 nan 8.370 nan 0.000 0.458 66 T N -1.740 112.786 114.554 -0.047 0.000 3.067 66 T HA 0.004 4.355 4.350 0.002 0.000 0.261 66 T C 0.818 175.489 174.700 -0.048 0.000 1.110 66 T CA 0.341 62.416 62.100 -0.042 0.000 1.113 66 T CB 0.182 69.026 68.868 -0.040 0.000 0.917 66 T HN -0.123 nan 8.240 nan 0.000 0.499 67 K N 0.367 120.717 120.400 -0.082 0.000 3.341 67 K HA -0.102 4.219 4.320 0.002 0.000 0.305 67 K C -0.247 176.290 176.600 -0.105 0.000 1.270 67 K CA 0.382 56.600 56.287 -0.116 0.000 0.897 67 K CB -2.386 30.079 32.500 -0.059 0.000 1.264 67 K HN 0.481 nan 8.250 nan 0.000 0.468 68 I N 0.316 120.847 120.570 -0.065 0.000 2.396 68 I HA 0.179 4.350 4.170 0.002 0.000 0.292 68 I C 0.944 177.098 176.117 0.061 0.000 0.999 68 I CA -0.672 60.666 61.300 0.065 0.000 1.310 68 I CB 0.337 38.343 38.000 0.009 0.000 1.404 68 I HN -0.005 nan 8.210 nan 0.000 0.496 69 W N 5.903 127.388 121.300 0.307 0.000 2.266 69 W HA 0.190 4.851 4.660 0.002 0.000 0.317 69 W C 0.733 177.387 176.519 0.225 0.000 1.310 69 W CA -0.098 57.371 57.345 0.206 0.000 1.207 69 W CB 0.335 29.844 29.460 0.083 0.000 1.199 69 W HN 0.558 nan 8.180 nan 0.000 0.544 70 N N 1.775 120.678 118.700 0.339 0.000 2.725 70 N HA 0.785 5.526 4.740 0.002 0.000 0.312 70 N C 0.639 176.278 175.510 0.214 0.000 1.295 70 N CA 0.032 53.220 53.050 0.231 0.000 0.914 70 N CB -0.068 38.499 38.487 0.133 0.000 1.177 70 N HN 0.671 nan 8.380 nan 0.000 0.601 71 G N -0.765 108.113 108.800 0.131 0.000 2.601 71 G HA2 -0.320 3.641 3.960 0.002 0.000 0.261 71 G HA3 -0.320 3.641 3.960 0.002 0.000 0.261 71 G C 0.613 175.543 174.900 0.050 0.000 1.289 71 G CA 0.513 45.659 45.100 0.077 0.000 0.920 71 G HN 0.667 nan 8.290 nan 0.000 0.571 72 M N -0.552 119.047 119.600 -0.001 0.000 2.159 72 M HA -0.087 4.394 4.480 0.002 0.000 0.263 72 M C 2.801 179.079 176.300 -0.036 0.000 1.063 72 M CA 1.904 57.184 55.300 -0.035 0.000 1.110 72 M CB -0.498 32.060 32.600 -0.070 0.000 1.374 72 M HN 0.390 nan 8.290 nan 0.000 0.411 73 V N 0.303 120.214 119.914 -0.004 0.000 2.287 73 V HA -0.242 3.879 4.120 0.002 0.000 0.248 73 V C 2.555 178.567 176.094 -0.136 0.000 1.053 73 V CA 2.279 64.516 62.300 -0.105 0.000 1.027 73 V CB -1.687 30.099 31.823 -0.063 0.000 0.646 73 V HN 0.640 nan 8.190 nan 0.000 0.447 74 G N -0.565 108.269 108.800 0.056 0.000 2.422 74 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 74 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 74 G C 1.441 176.389 174.900 0.080 0.000 1.146 74 G CA 0.622 45.802 45.100 0.133 0.000 0.769 74 G HN 0.485 nan 8.290 nan 0.000 0.547 75 E N 0.488 120.718 120.200 0.052 0.000 2.118 75 E HA -0.094 4.257 4.350 0.002 0.000 0.195 75 E C 2.638 179.215 176.600 -0.038 0.000 0.992 75 E CA 0.635 57.051 56.400 0.028 0.000 0.804 75 E CB -0.310 29.387 29.700 -0.004 0.000 0.741 75 E HN 0.474 nan 8.360 nan 0.000 0.458 76 L N -0.017 121.134 121.223 -0.119 0.000 2.068 76 L HA -0.099 4.242 4.340 0.002 0.000 0.204 76 L C 2.571 179.303 176.870 -0.230 0.000 1.076 76 L CA 0.555 55.293 54.840 -0.170 0.000 0.753 76 L CB -0.521 41.404 42.059 -0.224 0.000 0.910 76 L HN -0.042 nan 8.230 nan 0.000 0.439 77 V N -0.879 118.806 119.914 -0.381 0.000 2.392 77 V HA -0.288 3.833 4.120 0.002 0.000 0.249 77 V C 1.586 177.380 176.094 -0.499 0.000 1.059 77 V CA 1.746 63.705 62.300 -0.568 0.000 1.051 77 V CB -0.619 30.648 31.823 -0.927 0.000 0.658 77 V HN 0.385 nan 8.190 nan 0.000 0.455 78 Y N -0.034 120.254 120.300 -0.021 0.000 2.571 78 Y HA 0.520 5.071 4.550 0.002 0.000 0.275 78 Y C 1.691 177.586 175.900 -0.009 0.000 1.179 78 Y CA -0.128 57.973 58.100 0.001 0.000 1.242 78 Y CB -0.074 38.401 38.460 0.026 0.000 1.126 78 Y HN 0.262 nan 8.280 nan 0.000 0.524 79 G N 0.322 109.151 108.800 0.049 0.000 2.147 79 G HA2 -0.283 3.678 3.960 0.002 0.000 0.244 79 G HA3 -0.283 3.678 3.960 0.002 0.000 0.244 79 G C 1.204 176.122 174.900 0.030 0.000 1.005 79 G CA 0.359 45.475 45.100 0.026 0.000 0.713 79 G HN 0.280 nan 8.290 nan 0.000 0.515 80 K N -0.457 119.965 120.400 0.037 0.000 2.356 80 K HA 0.558 4.879 4.320 0.002 0.000 0.195 80 K C 1.073 177.677 176.600 0.006 0.000 1.037 80 K CA 1.151 57.456 56.287 0.030 0.000 1.014 80 K CB 0.622 33.150 32.500 0.047 0.000 0.815 80 K HN 1.207 nan 8.250 nan 0.000 0.507 81 A N 0.408 123.220 122.820 -0.014 0.000 2.609 81 A HA 0.473 4.794 4.320 0.002 0.000 0.291 81 A C -0.235 177.322 177.584 -0.045 0.000 1.096 81 A CA -0.551 51.469 52.037 -0.027 0.000 0.684 81 A CB 1.280 20.258 19.000 -0.038 0.000 1.282 81 A HN 0.016 nan 8.150 nan 0.000 0.412 82 E N -0.354 119.820 120.200 -0.043 0.000 2.413 82 E HA 0.310 4.661 4.350 0.002 0.000 0.203 82 E C -0.569 175.987 176.600 -0.074 0.000 0.957 82 E CA 0.594 56.962 56.400 -0.054 0.000 0.950 82 E CB 0.508 30.188 29.700 -0.033 0.000 0.957 82 E HN 0.607 nan 8.360 nan 0.000 0.497 83 I N 0.450 120.975 120.570 -0.076 0.000 2.656 83 I HA 0.395 4.566 4.170 0.002 0.000 0.292 83 I C -1.048 175.011 176.117 -0.098 0.000 1.144 83 I CA -1.062 60.181 61.300 -0.094 0.000 1.038 83 I CB 2.181 40.124 38.000 -0.094 0.000 1.244 83 I HN -0.174 nan 8.210 nan 0.000 0.420 84 A N 7.193 129.948 122.820 -0.108 0.000 2.271 84 A HA 0.840 5.161 4.320 0.002 0.000 0.317 84 A C -0.625 176.921 177.584 -0.063 0.000 1.245 84 A CA -0.357 51.626 52.037 -0.091 0.000 0.857 84 A CB 0.382 19.325 19.000 -0.095 0.000 1.175 84 A HN 0.669 nan 8.150 nan 0.000 0.512 85 I N 2.565 123.086 120.570 -0.082 0.000 2.437 85 I HA 0.611 4.782 4.170 0.002 0.000 0.279 85 I C 0.209 176.283 176.117 -0.072 0.000 1.028 85 I CA 0.099 61.346 61.300 -0.089 0.000 1.142 85 I CB 1.231 39.134 38.000 -0.160 0.000 1.266 85 I HN 0.797 nan 8.210 nan 0.000 0.461 86 A N 7.296 130.119 122.820 0.005 0.000 2.544 86 A HA 0.679 5.000 4.320 0.002 0.000 0.291 86 A C -2.840 174.693 177.584 -0.084 0.000 1.055 86 A CA -0.936 51.070 52.037 -0.052 0.000 0.651 86 A CB 1.214 20.153 19.000 -0.102 0.000 1.296 86 A HN 0.331 nan 8.150 nan 0.000 0.431 87 P HA 0.290 nan 4.420 nan 0.000 0.235 87 P C -0.761 176.005 177.300 -0.889 0.000 1.765 87 P CA 0.233 62.528 63.100 -1.342 0.000 1.034 87 P CB -0.456 30.181 31.700 -1.771 0.000 1.984 88 L N 2.002 123.052 121.223 -0.287 0.000 2.257 88 L HA 0.355 4.696 4.340 0.002 0.000 0.290 88 L C 0.035 176.991 176.870 0.143 0.000 1.044 88 L CA 0.029 54.913 54.840 0.074 0.000 0.810 88 L CB 0.899 43.115 42.059 0.262 0.000 1.193 88 L HN -0.061 nan 8.230 nan 0.000 0.425 89 T N 6.339 120.949 114.554 0.094 0.000 2.870 89 T HA 0.326 4.677 4.350 0.002 0.000 0.300 89 T C 0.539 175.053 174.700 -0.310 0.000 0.989 89 T CA 0.066 62.167 62.100 0.002 0.000 1.139 89 T CB 0.056 68.903 68.868 -0.036 0.000 0.920 89 T HN 0.422 nan 8.240 nan 0.000 0.537 90 I N 4.503 124.719 120.570 -0.590 0.000 2.505 90 I HA 0.192 4.363 4.170 0.002 0.000 0.287 90 I C 1.117 176.936 176.117 -0.497 0.000 1.104 90 I CA 0.059 60.743 61.300 -1.026 0.000 1.387 90 I CB 0.007 37.530 38.000 -0.794 0.000 1.404 90 I HN 0.712 nan 8.210 nan 0.000 0.528 91 T N 3.604 117.945 114.554 -0.354 0.000 2.896 91 T HA 0.281 4.632 4.350 0.002 0.000 0.297 91 T C 0.737 175.416 174.700 -0.034 0.000 1.108 91 T CA -0.914 61.111 62.100 -0.125 0.000 1.004 91 T CB 1.767 70.615 68.868 -0.034 0.000 1.159 91 T HN 0.344 nan 8.240 nan 0.000 0.499 92 L N 2.248 123.464 121.223 -0.011 0.000 1.989 92 L HA -0.090 4.251 4.340 0.002 0.000 0.211 92 L C 2.663 179.574 176.870 0.069 0.000 1.071 92 L CA 2.921 57.773 54.840 0.020 0.000 0.749 92 L CB -1.290 40.773 42.059 0.007 0.000 0.890 92 L HN 0.828 nan 8.230 nan 0.000 0.431 93 V N -2.052 117.926 119.914 0.106 0.000 2.490 93 V HA -0.229 3.892 4.120 0.002 0.000 0.250 93 V C 2.619 178.833 176.094 0.201 0.000 1.061 93 V CA 1.631 64.049 62.300 0.197 0.000 1.064 93 V CB -0.994 30.990 31.823 0.270 0.000 0.670 93 V HN 0.408 nan 8.190 nan 0.000 0.461 94 R N -0.051 120.542 120.500 0.156 0.000 2.090 94 R HA 0.006 4.347 4.340 0.002 0.000 0.228 94 R C 2.453 178.791 176.300 0.064 0.000 1.110 94 R CA 1.247 57.377 56.100 0.050 0.000 0.973 94 R CB -0.306 30.156 30.300 0.270 0.000 0.869 94 R HN 0.533 nan 8.270 nan 0.000 0.440 95 E N 0.897 121.207 120.200 0.183 0.000 2.265 95 E HA -0.183 4.168 4.350 0.002 0.000 0.196 95 E C 1.406 178.025 176.600 0.031 0.000 0.996 95 E CA 0.956 57.450 56.400 0.157 0.000 0.832 95 E CB 0.128 29.915 29.700 0.145 0.000 0.756 95 E HN 0.468 nan 8.360 nan 0.000 0.491 96 E N 0.069 120.278 120.200 0.015 0.000 2.274 96 E HA -0.098 4.253 4.350 0.002 0.000 0.194 96 E C 1.970 178.533 176.600 -0.062 0.000 0.996 96 E CA 1.069 57.470 56.400 0.001 0.000 0.840 96 E CB 0.334 30.066 29.700 0.053 0.000 0.772 96 E HN 0.183 nan 8.360 nan 0.000 0.491 97 V N -1.821 117.989 119.914 -0.173 0.000 3.562 97 V HA 0.283 4.404 4.120 0.002 0.000 0.270 97 V C 0.653 176.538 176.094 -0.350 0.000 1.418 97 V CA -0.361 61.758 62.300 -0.302 0.000 1.033 97 V CB -0.136 31.349 31.823 -0.563 0.000 0.820 97 V HN 0.116 nan 8.190 nan 0.000 0.441 98 I N -2.673 117.699 120.570 -0.331 0.000 3.174 98 I HA 0.730 4.901 4.170 0.002 0.000 0.313 98 I C -1.604 174.342 176.117 -0.285 0.000 1.155 98 I CA -0.800 60.289 61.300 -0.351 0.000 0.977 98 I CB 2.288 39.992 38.000 -0.495 0.000 1.248 98 I HN -0.180 nan 8.210 nan 0.000 0.453 99 D N 1.953 122.179 120.400 -0.290 0.000 2.163 99 D HA 0.523 5.164 4.640 0.002 0.000 0.248 99 D C -1.298 174.827 176.300 -0.291 0.000 1.035 99 D CA 0.215 54.106 54.000 -0.181 0.000 0.872 99 D CB 2.069 42.805 40.800 -0.106 0.000 1.183 99 D HN 0.287 nan 8.370 nan 0.000 0.445 100 F N 0.515 120.444 119.950 -0.034 0.000 2.480 100 F HA 0.208 4.735 4.527 0.001 0.000 0.329 100 F C 1.221 177.025 175.800 0.006 0.000 1.091 100 F CA -0.808 57.188 58.000 -0.008 0.000 0.972 100 F CB 1.484 40.479 39.000 -0.008 0.000 1.150 100 F HN 0.136 nan 8.300 nan 0.000 0.467 101 S N 2.322 118.159 115.700 0.228 0.000 2.596 101 S HA 0.272 4.743 4.470 0.002 0.000 0.260 101 S C 0.036 174.729 174.600 0.155 0.000 1.336 101 S CA -1.056 57.240 58.200 0.159 0.000 0.993 101 S CB 0.483 63.779 63.200 0.160 0.000 0.923 101 S HN 0.398 nan 8.310 nan 0.000 0.567 102 K N 1.823 122.281 120.400 0.098 0.000 2.494 102 K HA 0.159 4.480 4.320 0.002 0.000 0.273 102 K C -2.248 174.401 176.600 0.082 0.000 0.970 102 K CA -1.380 54.944 56.287 0.062 0.000 0.963 102 K CB -0.620 31.904 32.500 0.041 0.000 0.913 102 K HN 0.557 nan 8.250 nan 0.000 0.502 103 P HA 0.008 nan 4.420 nan 0.000 0.271 103 P C 0.187 177.504 177.300 0.028 0.000 1.216 103 P CA 0.036 63.096 63.100 -0.066 0.000 0.776 103 P CB 0.167 31.766 31.700 -0.169 0.000 0.881 104 F N 0.721 120.723 119.950 0.086 0.000 2.746 104 F HA 0.497 5.025 4.527 0.001 0.000 0.297 104 F C 0.585 176.452 175.800 0.112 0.000 1.113 104 F CA -0.337 57.739 58.000 0.126 0.000 1.367 104 F CB 0.223 39.348 39.000 0.208 0.000 1.111 104 F HN 0.116 nan 8.300 nan 0.000 0.590 105 M N 0.413 119.836 119.600 -0.294 0.000 2.414 105 M HA 0.463 4.944 4.480 0.002 0.000 0.287 105 M C -1.524 174.506 176.300 -0.450 0.000 1.181 105 M CA -0.340 54.803 55.300 -0.262 0.000 0.933 105 M CB 2.112 34.613 32.600 -0.165 0.000 1.732 105 M HN -0.108 nan 8.290 nan 0.000 0.486 106 S N 4.753 120.237 115.700 -0.361 0.000 2.617 106 S HA 0.897 5.368 4.470 0.002 0.000 0.283 106 S C -1.008 173.326 174.600 -0.442 0.000 1.189 106 S CA -0.792 57.178 58.200 -0.383 0.000 1.036 106 S CB 1.432 64.482 63.200 -0.251 0.000 1.014 106 S HN 0.589 nan 8.310 nan 0.000 0.522 107 L N -0.827 120.124 121.223 -0.452 0.000 2.892 107 L HA 1.001 5.342 4.340 0.002 0.000 0.269 107 L C -0.562 176.118 176.870 -0.317 0.000 1.058 107 L CA -0.718 53.888 54.840 -0.390 0.000 0.923 107 L CB 1.002 42.758 42.059 -0.504 0.000 1.518 107 L HN 0.781 nan 8.230 nan 0.000 0.402 108 G N 0.096 108.740 108.800 -0.260 0.000 2.690 108 G HA2 0.634 4.595 3.960 0.002 0.000 0.293 108 G HA3 0.634 4.595 3.960 0.002 0.000 0.293 108 G C -1.121 173.619 174.900 -0.266 0.000 1.399 108 G CA -0.834 44.106 45.100 -0.266 0.000 0.890 108 G HN 0.660 nan 8.290 nan 0.000 0.485 109 I N 1.589 121.941 120.570 -0.364 0.000 2.710 109 I HA 0.282 4.453 4.170 0.002 0.000 0.286 109 I C 0.990 176.958 176.117 -0.249 0.000 1.181 109 I CA 0.509 61.596 61.300 -0.356 0.000 1.430 109 I CB 1.026 38.670 38.000 -0.593 0.000 1.367 109 I HN 0.603 nan 8.210 nan 0.000 0.577 110 S N 6.167 121.764 115.700 -0.171 0.000 2.732 110 S HA 0.722 5.193 4.470 0.002 0.000 0.293 110 S C -0.746 173.802 174.600 -0.088 0.000 1.159 110 S CA -0.968 57.167 58.200 -0.109 0.000 0.847 110 S CB 1.725 64.880 63.200 -0.075 0.000 1.169 110 S HN 0.396 nan 8.310 nan 0.000 0.501 111 I N 1.434 121.971 120.570 -0.055 0.000 2.362 111 I HA 0.402 4.573 4.170 0.002 0.000 0.289 111 I C -0.412 175.695 176.117 -0.017 0.000 0.994 111 I CA -0.465 60.806 61.300 -0.048 0.000 1.158 111 I CB 1.733 39.705 38.000 -0.047 0.000 1.315 111 I HN 0.645 nan 8.210 nan 0.000 0.451 112 M N 8.632 128.237 119.600 0.008 0.000 2.205 112 M HA 0.639 5.120 4.480 0.002 0.000 0.344 112 M C -1.118 175.225 176.300 0.072 0.000 1.085 112 M CA -0.482 54.861 55.300 0.071 0.000 1.001 112 M CB 1.299 33.994 32.600 0.159 0.000 1.626 112 M HN 0.623 nan 8.290 nan 0.000 0.442 113 I N 0.846 121.453 120.570 0.061 0.000 3.002 113 I HA 0.583 4.754 4.170 0.002 0.000 0.310 113 I C -1.028 175.132 176.117 0.071 0.000 1.087 113 I CA -1.141 60.192 61.300 0.056 0.000 1.017 113 I CB 1.926 39.941 38.000 0.025 0.000 1.226 113 I HN 0.676 nan 8.210 nan 0.000 0.443 114 K N 2.933 123.378 120.400 0.075 0.000 2.298 114 K HA 0.245 4.566 4.320 0.002 0.000 0.280 114 K C -0.355 176.273 176.600 0.047 0.000 1.032 114 K CA -0.420 55.907 56.287 0.067 0.000 0.958 114 K CB 0.732 33.275 32.500 0.073 0.000 0.978 114 K HN 0.583 nan 8.250 nan 0.000 0.472 115 K N 1.660 122.083 120.400 0.040 0.000 2.511 115 K HA -0.081 4.240 4.320 0.002 0.000 0.280 115 K C 0.815 177.430 176.600 0.026 0.000 1.008 115 K CA 1.217 57.521 56.287 0.029 0.000 1.050 115 K CB 0.299 32.813 32.500 0.025 0.000 0.889 115 K HN 0.980 nan 8.250 nan 0.000 0.484 116 G N 2.138 110.950 108.800 0.020 0.000 2.254 116 G HA2 -0.244 3.717 3.960 0.002 0.000 0.225 116 G HA3 -0.244 3.717 3.960 0.002 0.000 0.225 116 G C 0.225 175.135 174.900 0.017 0.000 1.003 116 G CA -0.069 45.041 45.100 0.018 0.000 0.622 116 G HN 0.586 nan 8.290 nan 0.000 0.507 117 T N 3.565 118.132 114.554 0.021 0.000 2.902 117 T HA 0.432 4.783 4.350 0.002 0.000 0.301 117 T C -2.007 172.697 174.700 0.008 0.000 1.012 117 T CA 0.284 62.395 62.100 0.018 0.000 1.151 117 T CB 1.380 70.262 68.868 0.023 0.000 0.946 117 T HN 0.142 nan 8.240 nan 0.000 0.542 118 P HA 0.343 nan 4.420 nan 0.000 0.220 118 P C -0.849 176.443 177.300 -0.013 0.000 1.806 118 P CA -0.052 63.046 63.100 -0.003 0.000 0.976 118 P CB -0.219 31.480 31.700 -0.002 0.000 1.952 119 I N 1.041 121.601 120.570 -0.016 0.000 2.607 119 I HA 0.229 4.400 4.170 0.002 0.000 0.290 119 I C 0.755 176.857 176.117 -0.025 0.000 1.129 119 I CA -0.429 60.853 61.300 -0.031 0.000 1.042 119 I CB 2.608 40.579 38.000 -0.047 0.000 1.242 119 I HN 0.077 nan 8.210 nan 0.000 0.421 120 E N 2.634 122.817 120.200 -0.027 0.000 2.676 120 E HA 0.145 4.496 4.350 0.002 0.000 0.225 120 E C -0.161 176.428 176.600 -0.019 0.000 0.944 120 E CA 0.032 56.420 56.400 -0.019 0.000 1.156 120 E CB 1.265 30.956 29.700 -0.013 0.000 1.117 120 E HN 0.707 nan 8.360 nan 0.000 0.523 121 S N -1.493 114.190 115.700 -0.027 0.000 2.611 121 S HA 0.550 5.021 4.470 0.002 0.000 0.268 121 S C 0.591 175.175 174.600 -0.026 0.000 1.156 121 S CA -0.309 57.883 58.200 -0.015 0.000 0.817 121 S CB 1.152 64.348 63.200 -0.006 0.000 1.122 121 S HN -0.038 nan 8.310 nan 0.000 0.466 122 A N 0.790 123.624 122.820 0.024 0.000 1.933 122 A HA 0.013 4.334 4.320 0.002 0.000 0.218 122 A C 1.740 179.324 177.584 0.000 0.000 1.175 122 A CA 2.013 54.080 52.037 0.051 0.000 0.628 122 A CB -1.229 17.937 19.000 0.277 0.000 0.814 122 A HN 0.889 nan 8.150 nan 0.000 0.444 123 E N 0.452 120.651 120.200 -0.002 0.000 2.110 123 E HA -0.151 4.200 4.350 0.002 0.000 0.193 123 E C 1.503 178.078 176.600 -0.042 0.000 0.988 123 E CA 1.313 57.698 56.400 -0.025 0.000 0.804 123 E CB -0.238 29.445 29.700 -0.027 0.000 0.745 123 E HN 0.548 nan 8.360 nan 0.000 0.458 124 D N 0.174 120.544 120.400 -0.050 0.000 2.123 124 D HA -0.144 4.497 4.640 0.002 0.000 0.196 124 D C 1.892 178.137 176.300 -0.092 0.000 0.992 124 D CA 0.829 54.794 54.000 -0.059 0.000 0.833 124 D CB -0.194 40.574 40.800 -0.053 0.000 0.954 124 D HN 0.157 nan 8.370 nan 0.000 0.455 125 L N 0.375 121.501 121.223 -0.162 0.000 2.046 125 L HA -0.147 4.194 4.340 0.002 0.000 0.208 125 L C 2.453 179.216 176.870 -0.179 0.000 1.077 125 L CA 1.201 55.865 54.840 -0.293 0.000 0.747 125 L CB -0.422 41.218 42.059 -0.698 0.000 0.896 125 L HN -0.003 nan 8.230 nan 0.000 0.432 126 A N 0.789 123.545 122.820 -0.106 0.000 1.969 126 A HA -0.171 4.150 4.320 0.002 0.000 0.218 126 A C 1.898 179.478 177.584 -0.006 0.000 1.169 126 A CA 1.363 53.399 52.037 -0.002 0.000 0.635 126 A CB -0.363 18.657 19.000 0.033 0.000 0.810 126 A HN 0.507 nan 8.150 nan 0.000 0.445 127 K N -0.386 119.999 120.400 -0.025 0.000 2.862 127 K HA 0.215 4.536 4.320 0.002 0.000 0.229 127 K C 0.066 176.649 176.600 -0.028 0.000 1.107 127 K CA -0.295 55.980 56.287 -0.020 0.000 1.222 127 K CB 0.113 32.601 32.500 -0.019 0.000 1.067 127 K HN 0.329 nan 8.250 nan 0.000 0.464 128 Q N 0.651 120.429 119.800 -0.038 0.000 2.527 128 Q HA 0.077 4.418 4.340 0.002 0.000 0.280 128 Q C -0.809 175.148 176.000 -0.072 0.000 0.977 128 Q CA -0.135 55.643 55.803 -0.043 0.000 0.837 128 Q CB 1.938 30.654 28.738 -0.038 0.000 1.454 128 Q HN 0.284 nan 8.270 nan 0.000 0.387 129 T N -1.488 113.024 114.554 -0.069 0.000 2.986 129 T HA 0.114 4.465 4.350 0.002 0.000 0.264 129 T C 1.054 175.717 174.700 -0.062 0.000 0.964 129 T CA 0.578 62.614 62.100 -0.107 0.000 0.895 129 T CB 0.325 69.146 68.868 -0.077 0.000 1.163 129 T HN 0.503 nan 8.240 nan 0.000 0.517 130 E N 1.798 121.982 120.200 -0.027 0.000 2.058 130 E HA 0.038 4.389 4.350 0.002 0.000 0.194 130 E C 0.131 176.743 176.600 0.019 0.000 0.997 130 E CA 0.932 57.332 56.400 -0.001 0.000 0.801 130 E CB -0.348 29.354 29.700 0.003 0.000 0.746 130 E HN 0.684 nan 8.360 nan 0.000 0.450 131 I N 1.104 121.688 120.570 0.024 0.000 2.331 131 I HA 0.328 4.499 4.170 0.002 0.000 0.292 131 I C 0.098 176.278 176.117 0.104 0.000 0.998 131 I CA -0.731 60.609 61.300 0.067 0.000 1.267 131 I CB 1.535 39.568 38.000 0.055 0.000 1.386 131 I HN 0.104 nan 8.210 nan 0.000 0.476 132 A N 6.686 129.593 122.820 0.144 0.000 2.272 132 A HA 0.785 5.106 4.320 0.002 0.000 0.275 132 A C -0.974 176.663 177.584 0.088 0.000 1.096 132 A CA -0.057 52.077 52.037 0.161 0.000 0.822 132 A CB 0.575 19.753 19.000 0.296 0.000 1.088 132 A HN 0.737 nan 8.150 nan 0.000 0.495 133 Y N -3.166 117.125 120.300 -0.016 0.000 2.573 133 Y HA 0.660 5.211 4.550 0.002 0.000 0.328 133 Y C -0.191 175.613 175.900 -0.159 0.000 1.170 133 Y CA -0.480 57.382 58.100 -0.397 0.000 1.078 133 Y CB 0.460 38.764 38.460 -0.260 0.000 1.341 133 Y HN 1.248 nan 8.280 nan 0.000 0.459 134 G N 0.200 108.985 108.800 -0.025 0.000 2.682 134 G HA2 0.674 4.635 3.960 0.002 0.000 0.303 134 G HA3 0.674 4.635 3.960 0.002 0.000 0.303 134 G C -1.278 173.810 174.900 0.313 0.000 1.341 134 G CA -0.400 44.739 45.100 0.066 0.000 0.784 134 G HN 1.261 nan 8.290 nan 0.000 0.497 135 T N -2.274 112.527 114.554 0.412 0.000 2.831 135 T HA 0.708 5.059 4.350 0.002 0.000 0.287 135 T C -0.031 175.058 174.700 0.649 0.000 1.070 135 T CA -0.772 61.623 62.100 0.491 0.000 1.010 135 T CB 1.142 70.266 68.868 0.427 0.000 1.264 135 T HN 0.494 nan 8.240 nan 0.000 0.532 136 L N 1.533 123.064 121.223 0.514 0.000 2.483 136 L HA 0.266 4.607 4.340 0.002 0.000 0.276 136 L C 0.538 177.623 176.870 0.359 0.000 1.213 136 L CA -0.361 54.740 54.840 0.435 0.000 0.843 136 L CB 0.201 42.452 42.059 0.321 0.000 1.107 136 L HN 0.699 nan 8.230 nan 0.000 0.487 137 D N 0.699 121.274 120.400 0.290 0.000 2.339 137 D HA 0.096 4.737 4.640 0.002 0.000 0.245 137 D C 0.474 176.862 176.300 0.148 0.000 1.115 137 D CA 0.188 54.284 54.000 0.161 0.000 0.917 137 D CB 1.280 42.154 40.800 0.124 0.000 1.192 137 D HN 0.593 nan 8.370 nan 0.000 0.428 138 S N -0.576 115.176 115.700 0.088 0.000 3.748 138 S HA -0.074 4.397 4.470 0.002 0.000 0.329 138 S C 0.343 175.041 174.600 0.162 0.000 1.104 138 S CA 0.641 58.906 58.200 0.108 0.000 0.954 138 S CB -1.346 61.925 63.200 0.118 0.000 0.910 138 S HN 0.808 nan 8.310 nan 0.000 0.494 139 G N 0.659 109.541 108.800 0.137 0.000 2.870 139 G HA2 0.645 4.606 3.960 0.002 0.000 0.299 139 G HA3 0.645 4.606 3.960 0.002 0.000 0.299 139 G C 0.550 175.498 174.900 0.079 0.000 1.324 139 G CA 0.204 45.379 45.100 0.125 0.000 0.808 139 G HN 0.705 nan 8.290 nan 0.000 0.535 140 S N -1.198 114.522 115.700 0.033 0.000 2.428 140 S HA -0.052 4.419 4.470 0.002 0.000 0.230 140 S C 1.998 176.613 174.600 0.026 0.000 1.014 140 S CA 2.129 60.340 58.200 0.018 0.000 0.957 140 S CB -0.409 62.774 63.200 -0.028 0.000 0.784 140 S HN 0.447 nan 8.310 nan 0.000 0.499 141 T N 2.141 116.710 114.554 0.024 0.000 2.777 141 T HA 0.007 4.358 4.350 0.002 0.000 0.266 141 T C 1.743 176.608 174.700 0.275 0.000 1.040 141 T CA 1.489 63.635 62.100 0.076 0.000 1.141 141 T CB -0.243 68.655 68.868 0.051 0.000 0.868 141 T HN 0.530 nan 8.240 nan 0.000 0.444 142 K N 0.852 121.400 120.400 0.246 0.000 2.025 142 K HA -0.151 4.170 4.320 0.002 0.000 0.207 142 K C 2.350 179.000 176.600 0.083 0.000 1.049 142 K CA 1.508 57.965 56.287 0.283 0.000 0.933 142 K CB -0.063 32.542 32.500 0.175 0.000 0.714 142 K HN 0.158 nan 8.250 nan 0.000 0.438 143 E N 0.231 120.437 120.200 0.010 0.000 2.118 143 E HA -0.219 4.132 4.350 0.002 0.000 0.195 143 E C 1.653 178.171 176.600 -0.136 0.000 0.992 143 E CA 1.356 57.696 56.400 -0.100 0.000 0.804 143 E CB -0.379 29.298 29.700 -0.039 0.000 0.741 143 E HN 0.383 nan 8.360 nan 0.000 0.458 144 F N -0.254 119.569 119.950 -0.211 0.000 2.065 144 F HA -0.221 4.307 4.527 0.002 0.000 0.298 144 F C 1.645 177.195 175.800 -0.416 0.000 1.112 144 F CA 1.810 59.605 58.000 -0.343 0.000 1.212 144 F CB -0.399 38.321 39.000 -0.467 0.000 0.975 144 F HN 0.068 nan 8.300 nan 0.000 0.476 145 F N 0.408 120.326 119.950 -0.052 0.000 2.186 145 F HA -0.048 4.480 4.527 0.002 0.000 0.299 145 F C 2.671 178.098 175.800 -0.623 0.000 1.090 145 F CA 1.598 59.526 58.000 -0.120 0.000 1.307 145 F CB -0.880 38.295 39.000 0.291 0.000 1.019 145 F HN -0.119 nan 8.300 nan 0.000 0.489 146 R N 0.274 120.174 120.500 -1.000 0.000 2.127 146 R HA -0.132 4.209 4.340 0.002 0.000 0.238 146 R C 1.894 177.766 176.300 -0.713 0.000 1.134 146 R CA 1.227 56.384 56.100 -1.572 0.000 0.975 146 R CB 0.040 29.640 30.300 -1.167 0.000 0.865 146 R HN 0.038 nan 8.270 nan 0.000 0.447 147 R N -0.001 120.209 120.500 -0.484 0.000 2.265 147 R HA 0.150 4.491 4.340 0.002 0.000 0.194 147 R C 0.712 176.832 176.300 -0.300 0.000 0.931 147 R CA 0.126 56.033 56.100 -0.323 0.000 1.032 147 R CB -0.272 29.868 30.300 -0.267 0.000 0.980 147 R HN 0.029 nan 8.270 nan 0.000 0.497 148 S N 1.370 116.834 115.700 -0.394 0.000 2.558 148 S HA -0.003 4.468 4.470 0.002 0.000 0.288 148 S C 0.917 175.439 174.600 -0.131 0.000 1.318 148 S CA 0.218 58.215 58.200 -0.338 0.000 1.056 148 S CB 0.493 63.478 63.200 -0.358 0.000 0.853 148 S HN 0.012 nan 8.310 nan 0.000 0.505 149 K N 2.835 123.177 120.400 -0.097 0.000 2.374 149 K HA 0.249 4.570 4.320 0.002 0.000 0.202 149 K C -0.110 176.476 176.600 -0.024 0.000 1.040 149 K CA -0.125 56.137 56.287 -0.042 0.000 1.085 149 K CB 0.171 32.644 32.500 -0.045 0.000 0.873 149 K HN 0.509 nan 8.250 nan 0.000 0.539 150 I N 1.431 121.988 120.570 -0.021 0.000 2.556 150 I HA 0.028 4.199 4.170 0.002 0.000 0.284 150 I C 1.812 177.890 176.117 -0.065 0.000 1.114 150 I CA -0.090 61.176 61.300 -0.057 0.000 1.418 150 I CB 0.617 38.564 38.000 -0.088 0.000 1.394 150 I HN -0.004 nan 8.210 nan 0.000 0.552 151 A N 6.574 129.345 122.820 -0.081 0.000 1.859 151 A HA -0.177 4.144 4.320 0.002 0.000 0.217 151 A C 2.265 179.827 177.584 -0.037 0.000 1.198 151 A CA 2.317 54.328 52.037 -0.042 0.000 0.629 151 A CB -0.876 18.096 19.000 -0.046 0.000 0.830 151 A HN 0.657 nan 8.150 nan 0.000 0.446 152 V N -1.143 118.679 119.914 -0.154 0.000 2.332 152 V HA -0.246 3.875 4.120 0.002 0.000 0.248 152 V C 2.317 178.453 176.094 0.070 0.000 1.055 152 V CA 2.364 64.591 62.300 -0.121 0.000 1.038 152 V CB -0.776 30.889 31.823 -0.263 0.000 0.651 152 V HN 0.647 nan 8.190 nan 0.000 0.450 153 Y N 0.638 121.057 120.300 0.198 0.000 2.395 153 Y HA 0.065 4.616 4.550 0.002 0.000 0.293 153 Y C 2.529 178.646 175.900 0.361 0.000 1.123 153 Y CA 0.862 59.168 58.100 0.343 0.000 1.227 153 Y CB -0.693 37.885 38.460 0.197 0.000 1.012 153 Y HN 0.392 nan 8.280 nan 0.000 0.552 154 E N 0.357 120.760 120.200 0.338 0.000 2.106 154 E HA -0.187 4.164 4.350 0.002 0.000 0.192 154 E C 2.063 178.862 176.600 0.331 0.000 0.984 154 E CA 0.874 57.462 56.400 0.312 0.000 0.806 154 E CB -0.027 29.780 29.700 0.179 0.000 0.750 154 E HN 0.355 nan 8.360 nan 0.000 0.458 155 K N 0.522 121.076 120.400 0.256 0.000 2.057 155 K HA -0.116 4.205 4.320 0.002 0.000 0.207 155 K C 2.144 178.927 176.600 0.304 0.000 1.049 155 K CA 1.176 57.595 56.287 0.221 0.000 0.931 155 K CB 0.039 32.629 32.500 0.149 0.000 0.714 155 K HN 0.057 nan 8.250 nan 0.000 0.440 156 M N -0.473 119.365 119.600 0.397 0.000 2.117 156 M HA -0.227 4.254 4.480 0.002 0.000 0.262 156 M C 2.065 178.650 176.300 0.475 0.000 1.065 156 M CA 1.583 57.181 55.300 0.496 0.000 1.114 156 M CB -0.435 32.466 32.600 0.500 0.000 1.361 156 M HN 0.440 nan 8.290 nan 0.000 0.408 157 W N 1.131 122.616 121.300 0.310 0.000 2.381 157 W HA -0.176 4.486 4.660 0.002 0.000 0.301 157 W C 1.722 178.344 176.519 0.171 0.000 1.205 157 W CA 1.693 59.187 57.345 0.249 0.000 1.285 157 W CB -0.321 29.308 29.460 0.281 0.000 1.133 157 W HN 0.155 nan 8.180 nan 0.000 0.521 158 T N 0.582 115.178 114.554 0.069 0.000 2.759 158 T HA -0.323 4.028 4.350 0.002 0.000 0.269 158 T C 1.314 175.938 174.700 -0.126 0.000 1.042 158 T CA 2.078 64.124 62.100 -0.089 0.000 1.140 158 T CB -0.905 68.002 68.868 0.064 0.000 0.864 158 T HN 0.381 nan 8.240 nan 0.000 0.455 159 Y N 1.659 121.888 120.300 -0.119 0.000 2.109 159 Y HA -0.068 4.483 4.550 0.002 0.000 0.285 159 Y C 2.295 178.022 175.900 -0.289 0.000 1.131 159 Y CA 1.254 59.251 58.100 -0.170 0.000 1.121 159 Y CB -0.560 37.822 38.460 -0.131 0.000 0.987 159 Y HN 0.094 nan 8.280 nan 0.000 0.495 160 M N 0.861 120.027 119.600 -0.724 0.000 2.108 160 M HA -0.211 4.270 4.480 0.002 0.000 0.261 160 M C 2.314 178.203 176.300 -0.685 0.000 1.066 160 M CA 2.274 57.023 55.300 -0.919 0.000 1.107 160 M CB -0.474 31.847 32.600 -0.466 0.000 1.356 160 M HN 0.383 nan 8.290 nan 0.000 0.406 161 R N 0.198 120.273 120.500 -0.707 0.000 2.193 161 R HA -0.070 4.271 4.340 0.002 0.000 0.229 161 R C 1.295 177.411 176.300 -0.307 0.000 1.110 161 R CA 1.727 57.480 56.100 -0.578 0.000 0.988 161 R CB -0.531 29.129 30.300 -1.066 0.000 0.871 161 R HN 0.400 nan 8.270 nan 0.000 0.458 162 S N -0.874 114.611 115.700 -0.359 0.000 2.749 162 S HA 0.474 4.945 4.470 0.002 0.000 0.246 162 S C 0.322 174.763 174.600 -0.266 0.000 1.023 162 S CA -0.420 57.638 58.200 -0.238 0.000 1.012 162 S CB 0.859 63.953 63.200 -0.176 0.000 0.942 162 S HN 0.421 nan 8.310 nan 0.000 0.531 163 A N 1.684 124.242 122.820 -0.437 0.000 2.425 163 A HA 0.622 4.943 4.320 0.002 0.000 0.249 163 A C 0.209 177.653 177.584 -0.233 0.000 1.084 163 A CA -0.057 51.715 52.037 -0.440 0.000 0.781 163 A CB 0.331 18.826 19.000 -0.841 0.000 1.019 163 A HN 0.427 nan 8.150 nan 0.000 0.490 164 E N 2.023 122.141 120.200 -0.136 0.000 2.263 164 E HA 0.424 4.775 4.350 0.002 0.000 0.268 164 E C -2.349 174.220 176.600 -0.051 0.000 0.884 164 E CA -1.303 55.048 56.400 -0.082 0.000 0.766 164 E CB 1.607 31.273 29.700 -0.055 0.000 1.196 164 E HN 0.706 nan 8.360 nan 0.000 0.416 165 P HA 0.082 nan 4.420 nan 0.000 0.272 165 P C 0.014 177.258 177.300 -0.095 0.000 1.240 165 P CA -0.427 62.635 63.100 -0.064 0.000 0.791 165 P CB 0.600 32.264 31.700 -0.061 0.000 0.978 166 S N -0.097 115.556 115.700 -0.078 0.000 2.563 166 S HA 0.009 4.480 4.470 0.002 0.000 0.294 166 S C 1.138 175.653 174.600 -0.141 0.000 1.279 166 S CA -0.221 57.928 58.200 -0.086 0.000 1.069 166 S CB -0.214 63.004 63.200 0.030 0.000 0.828 166 S HN 0.353 nan 8.310 nan 0.000 0.497 167 V N 3.586 123.315 119.914 -0.308 0.000 3.647 167 V HA 0.423 4.544 4.120 0.002 0.000 0.279 167 V C 0.207 176.186 176.094 -0.192 0.000 1.314 167 V CA -0.175 61.987 62.300 -0.230 0.000 1.125 167 V CB -1.146 30.501 31.823 -0.293 0.000 0.907 167 V HN 0.630 nan 8.190 nan 0.000 0.434 168 F N 2.525 122.527 119.950 0.087 0.000 2.389 168 F HA 0.624 5.151 4.527 0.002 0.000 0.337 168 F C 0.951 176.814 175.800 0.105 0.000 1.112 168 F CA 0.118 58.201 58.000 0.139 0.000 1.192 168 F CB 1.222 40.291 39.000 0.115 0.000 1.185 168 F HN 0.161 nan 8.300 nan 0.000 0.552 169 T N -0.523 114.237 114.554 0.343 0.000 2.924 169 T HA 0.498 4.849 4.350 0.002 0.000 0.291 169 T C 0.721 175.536 174.700 0.192 0.000 1.045 169 T CA -0.940 61.267 62.100 0.180 0.000 1.015 169 T CB 1.951 70.862 68.868 0.072 0.000 1.103 169 T HN 0.632 nan 8.240 nan 0.000 0.496 170 R N 0.355 120.926 120.500 0.118 0.000 2.080 170 R HA 0.204 4.545 4.340 0.002 0.000 0.222 170 R C 0.864 177.251 176.300 0.146 0.000 1.107 170 R CA 1.095 57.265 56.100 0.118 0.000 0.980 170 R CB -0.129 30.213 30.300 0.070 0.000 0.879 170 R HN 0.894 nan 8.270 nan 0.000 0.439 171 T N -3.613 111.024 114.554 0.137 0.000 2.864 171 T HA 0.131 4.482 4.350 0.002 0.000 0.299 171 T C 1.024 175.850 174.700 0.209 0.000 1.166 171 T CA -0.395 61.809 62.100 0.174 0.000 1.007 171 T CB 1.868 70.804 68.868 0.113 0.000 1.219 171 T HN 0.110 nan 8.240 nan 0.000 0.506 172 T N -0.804 113.922 114.554 0.286 0.000 2.821 172 T HA 0.000 4.351 4.350 0.002 0.000 0.267 172 T C 2.331 177.161 174.700 0.217 0.000 1.046 172 T CA 1.298 63.631 62.100 0.388 0.000 1.139 172 T CB -0.977 68.130 68.868 0.399 0.000 0.871 172 T HN 0.953 nan 8.240 nan 0.000 0.454 173 A N 1.857 124.766 122.820 0.149 0.000 1.940 173 A HA -0.114 4.207 4.320 0.002 0.000 0.219 173 A C 2.309 179.904 177.584 0.018 0.000 1.176 173 A CA 1.734 53.827 52.037 0.093 0.000 0.631 173 A CB -0.684 18.366 19.000 0.084 0.000 0.814 173 A HN 0.715 nan 8.150 nan 0.000 0.446 174 E N -0.917 119.273 120.200 -0.017 0.000 2.158 174 E HA -0.044 4.307 4.350 0.002 0.000 0.191 174 E C 2.130 178.593 176.600 -0.228 0.000 0.982 174 E CA 0.515 56.863 56.400 -0.087 0.000 0.823 174 E CB -0.265 29.399 29.700 -0.061 0.000 0.766 174 E HN 0.620 nan 8.360 nan 0.000 0.468 175 G N 1.098 109.657 108.800 -0.403 0.000 2.402 175 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 175 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 175 G C 1.737 176.316 174.900 -0.535 0.000 1.162 175 G CA 0.528 45.024 45.100 -1.006 0.000 0.777 175 G HN 0.105 nan 8.290 nan 0.000 0.539 176 V N 1.542 121.344 119.914 -0.186 0.000 2.407 176 V HA -0.115 4.006 4.120 0.002 0.000 0.248 176 V C 3.286 179.391 176.094 0.018 0.000 1.055 176 V CA 1.917 64.249 62.300 0.053 0.000 1.049 176 V CB -0.718 31.186 31.823 0.136 0.000 0.662 176 V HN 0.470 nan 8.190 nan 0.000 0.455 177 A N -0.008 122.790 122.820 -0.036 0.000 1.930 177 A HA -0.227 4.094 4.320 0.002 0.000 0.217 177 A C 2.396 179.943 177.584 -0.061 0.000 1.175 177 A CA 1.893 53.910 52.037 -0.034 0.000 0.627 177 A CB -0.512 18.462 19.000 -0.043 0.000 0.815 177 A HN 0.486 nan 8.150 nan 0.000 0.443 178 R N -0.471 119.943 120.500 -0.143 0.000 2.092 178 R HA -0.069 4.272 4.340 0.002 0.000 0.231 178 R C 1.869 178.156 176.300 -0.020 0.000 1.119 178 R CA 1.528 57.492 56.100 -0.226 0.000 0.970 178 R CB -0.352 29.584 30.300 -0.607 0.000 0.864 178 R HN 0.288 nan 8.270 nan 0.000 0.440 179 V N 0.844 120.855 119.914 0.161 0.000 2.343 179 V HA -0.243 3.878 4.120 0.002 0.000 0.247 179 V C 2.348 178.525 176.094 0.138 0.000 1.051 179 V CA 2.003 64.462 62.300 0.265 0.000 1.036 179 V CB -0.449 31.532 31.823 0.263 0.000 0.654 179 V HN 0.372 nan 8.190 nan 0.000 0.451 180 R N -0.144 120.406 120.500 0.083 0.000 2.092 180 R HA -0.078 4.263 4.340 0.002 0.000 0.231 180 R C 2.298 178.622 176.300 0.038 0.000 1.119 180 R CA 1.194 57.328 56.100 0.057 0.000 0.970 180 R CB -0.205 30.121 30.300 0.043 0.000 0.864 180 R HN 0.457 nan 8.270 nan 0.000 0.440 181 K N -0.344 120.067 120.400 0.018 0.000 2.365 181 K HA 0.097 4.418 4.320 0.002 0.000 0.197 181 K C 1.362 177.967 176.600 0.009 0.000 1.042 181 K CA 0.531 56.819 56.287 0.002 0.000 0.987 181 K CB 0.436 32.921 32.500 -0.026 0.000 0.779 181 K HN -0.040 nan 8.250 nan 0.000 0.484 182 S N 0.876 116.595 115.700 0.032 0.000 2.593 182 S HA 0.069 4.540 4.470 0.002 0.000 0.217 182 S C -0.072 174.568 174.600 0.066 0.000 0.966 182 S CA 0.138 58.369 58.200 0.053 0.000 0.914 182 S CB -0.012 63.254 63.200 0.110 0.000 0.776 182 S HN 0.225 nan 8.310 nan 0.000 0.523 183 K N 0.198 120.632 120.400 0.056 0.000 2.975 183 K HA -0.241 4.080 4.320 0.002 0.000 0.257 183 K C 0.784 177.419 176.600 0.057 0.000 1.005 183 K CA 0.359 56.676 56.287 0.049 0.000 0.738 183 K CB -1.945 30.576 32.500 0.034 0.000 1.236 183 K HN 0.598 nan 8.250 nan 0.000 0.483 184 G N -0.472 108.375 108.800 0.079 0.000 2.179 184 G HA2 -0.245 3.716 3.960 0.002 0.000 0.220 184 G HA3 -0.245 3.716 3.960 0.002 0.000 0.220 184 G C 0.465 175.418 174.900 0.088 0.000 0.990 184 G CA 0.222 45.367 45.100 0.075 0.000 0.646 184 G HN 0.152 nan 8.290 nan 0.000 0.517 185 K N -0.518 119.951 120.400 0.114 0.000 2.387 185 K HA 0.430 4.751 4.320 0.002 0.000 0.198 185 K C -0.238 176.497 176.600 0.225 0.000 1.022 185 K CA -0.190 56.174 56.287 0.128 0.000 1.128 185 K CB 0.278 32.839 32.500 0.101 0.000 0.853 185 K HN 0.454 nan 8.250 nan 0.000 0.523 186 F N 0.560 120.547 119.950 0.062 0.000 2.561 186 F HA 0.525 5.053 4.527 0.002 0.000 0.313 186 F C -1.330 174.544 175.800 0.124 0.000 1.126 186 F CA -1.204 56.849 58.000 0.088 0.000 0.918 186 F CB 1.486 40.515 39.000 0.049 0.000 1.199 186 F HN -0.105 nan 8.300 nan 0.000 0.444 187 A N 5.101 127.627 122.820 -0.491 0.000 2.355 187 A HA 0.771 5.092 4.320 0.002 0.000 0.324 187 A C -2.176 175.114 177.584 -0.490 0.000 1.117 187 A CA -0.486 51.371 52.037 -0.301 0.000 0.785 187 A CB 0.984 19.898 19.000 -0.142 0.000 1.254 187 A HN 0.661 nan 8.150 nan 0.000 0.453 188 F N 2.087 121.873 119.950 -0.274 0.000 2.493 188 F HA 0.614 5.142 4.527 0.002 0.000 0.329 188 F C -1.063 174.730 175.800 -0.013 0.000 1.126 188 F CA -1.552 56.384 58.000 -0.107 0.000 0.937 188 F CB 1.410 40.495 39.000 0.142 0.000 1.146 188 F HN 0.403 nan 8.300 nan 0.000 0.442 189 L N 7.900 128.955 121.223 -0.280 0.000 2.255 189 L HA 0.544 4.885 4.340 0.002 0.000 0.289 189 L C -0.471 176.051 176.870 -0.579 0.000 1.046 189 L CA -0.345 54.320 54.840 -0.290 0.000 0.816 189 L CB 0.661 42.693 42.059 -0.044 0.000 1.197 189 L HN 0.656 nan 8.230 nan 0.000 0.427 190 L N -0.119 120.808 121.223 -0.493 0.000 2.491 190 L HA 0.663 5.004 4.340 0.002 0.000 0.254 190 L C -0.792 175.958 176.870 -0.200 0.000 1.048 190 L CA -1.065 53.522 54.840 -0.422 0.000 0.855 190 L CB 1.925 43.670 42.059 -0.522 0.000 1.466 190 L HN 0.326 nan 8.230 nan 0.000 0.409 191 E N 0.472 120.597 120.200 -0.125 0.000 2.383 191 E HA 0.107 4.458 4.350 0.002 0.000 0.264 191 E C 0.874 177.467 176.600 -0.011 0.000 1.050 191 E CA 0.370 56.721 56.400 -0.082 0.000 0.896 191 E CB 1.395 31.074 29.700 -0.036 0.000 0.982 191 E HN 0.770 nan 8.360 nan 0.000 0.424 192 S N 1.423 117.097 115.700 -0.043 0.000 2.387 192 S HA -0.264 4.207 4.470 0.002 0.000 0.230 192 S C 1.964 176.621 174.600 0.095 0.000 1.035 192 S CA 1.876 60.075 58.200 -0.003 0.000 1.014 192 S CB -0.913 62.251 63.200 -0.061 0.000 0.836 192 S HN 0.736 nan 8.310 nan 0.000 0.466 193 T N 0.897 115.529 114.554 0.130 0.000 2.684 193 T HA -0.078 4.273 4.350 0.002 0.000 0.267 193 T C 1.902 176.910 174.700 0.513 0.000 1.036 193 T CA 1.583 63.870 62.100 0.312 0.000 1.148 193 T CB -0.551 68.562 68.868 0.407 0.000 0.863 193 T HN 0.260 nan 8.240 nan 0.000 0.436 194 M N 1.649 121.480 119.600 0.385 0.000 2.156 194 M HA 0.083 4.564 4.480 0.002 0.000 0.264 194 M C 2.347 178.832 176.300 0.309 0.000 1.067 194 M CA 1.045 56.557 55.300 0.353 0.000 1.131 194 M CB -1.655 31.108 32.600 0.271 0.000 1.368 194 M HN 0.276 nan 8.290 nan 0.000 0.416 195 N N 1.084 119.914 118.700 0.217 0.000 2.069 195 N HA -0.171 4.570 4.740 0.002 0.000 0.191 195 N C 1.534 177.156 175.510 0.186 0.000 1.031 195 N CA 1.606 54.756 53.050 0.166 0.000 0.852 195 N CB -0.056 38.484 38.487 0.088 0.000 1.018 195 N HN 0.452 nan 8.380 nan 0.000 0.423 196 E N -1.373 118.962 120.200 0.225 0.000 2.106 196 E HA -0.177 4.174 4.350 0.002 0.000 0.192 196 E C 1.636 178.407 176.600 0.284 0.000 0.984 196 E CA 0.666 57.202 56.400 0.227 0.000 0.806 196 E CB -0.206 29.631 29.700 0.228 0.000 0.750 196 E HN 0.444 nan 8.360 nan 0.000 0.458 197 Y N 1.234 121.682 120.300 0.245 0.000 2.145 197 Y HA -0.195 4.355 4.550 0.001 0.000 0.286 197 Y C 1.889 177.815 175.900 0.043 0.000 1.145 197 Y CA 1.482 59.631 58.100 0.081 0.000 1.148 197 Y CB -0.084 38.315 38.460 -0.102 0.000 0.981 197 Y HN -0.059 nan 8.280 nan 0.000 0.507 198 I N 0.223 120.867 120.570 0.123 0.000 2.315 198 I HA -0.242 3.929 4.170 0.002 0.000 0.248 198 I C 2.424 178.536 176.117 -0.008 0.000 1.117 198 I CA 1.713 63.034 61.300 0.035 0.000 1.404 198 I CB -0.433 37.663 38.000 0.159 0.000 1.071 198 I HN 0.311 nan 8.210 nan 0.000 0.419 199 E N 0.754 120.975 120.200 0.035 0.000 2.204 199 E HA -0.232 4.119 4.350 0.002 0.000 0.195 199 E C 1.662 178.253 176.600 -0.015 0.000 0.990 199 E CA 0.963 57.378 56.400 0.025 0.000 0.821 199 E CB 0.207 29.937 29.700 0.049 0.000 0.750 199 E HN 0.405 nan 8.360 nan 0.000 0.477 200 Q N 0.164 119.931 119.800 -0.055 0.000 2.280 200 Q HA 0.196 4.537 4.340 0.002 0.000 0.201 200 Q C -0.164 175.764 176.000 -0.120 0.000 0.890 200 Q CA 0.238 55.996 55.803 -0.075 0.000 0.947 200 Q CB 0.763 29.464 28.738 -0.062 0.000 1.081 200 Q HN 0.122 nan 8.270 nan 0.000 0.502 201 R N 0.002 120.416 120.500 -0.143 0.000 2.803 201 R HA 0.376 4.717 4.340 0.002 0.000 0.276 201 R C -0.281 175.977 176.300 -0.069 0.000 0.978 201 R CA -0.712 55.305 56.100 -0.139 0.000 0.939 201 R CB 1.779 31.931 30.300 -0.246 0.000 1.179 201 R HN -0.106 nan 8.270 nan 0.000 0.472 202 K N 2.097 122.470 120.400 -0.045 0.000 2.469 202 K HA 0.015 4.336 4.320 0.002 0.000 0.274 202 K C -1.551 175.044 176.600 -0.008 0.000 0.983 202 K CA -0.748 55.529 56.287 -0.017 0.000 0.974 202 K CB 0.360 32.856 32.500 -0.007 0.000 0.913 202 K HN 0.375 nan 8.250 nan 0.000 0.493 203 P HA 0.097 nan 4.420 nan 0.000 0.255 203 P C -0.687 176.617 177.300 0.007 0.000 1.357 203 P CA -0.035 63.070 63.100 0.008 0.000 0.839 203 P CB -0.361 31.349 31.700 0.016 0.000 1.356 204 c N 1.002 119.603 118.600 0.002 0.000 4.350 204 c HA -0.118 4.453 4.570 0.002 0.000 0.302 204 c C 1.045 175.143 174.090 0.014 0.000 1.390 204 c CA 1.008 57.338 56.329 0.002 0.000 2.016 204 c CB -3.080 39.428 42.510 -0.002 0.000 1.271 204 c HN 0.521 nan 8.230 nan 0.000 0.760 205 D N -0.664 119.750 120.400 0.023 0.000 2.469 205 D HA 0.187 4.828 4.640 0.002 0.000 0.215 205 D C 0.522 176.847 176.300 0.042 0.000 1.154 205 D CA 0.791 54.809 54.000 0.030 0.000 0.832 205 D CB 0.018 40.837 40.800 0.031 0.000 1.008 205 D HN 0.685 nan 8.370 nan 0.000 0.506 206 T N -1.641 112.941 114.554 0.047 0.000 2.930 206 T HA 0.756 5.107 4.350 0.002 0.000 0.290 206 T C 0.019 174.750 174.700 0.052 0.000 1.052 206 T CA -0.940 61.197 62.100 0.062 0.000 1.017 206 T CB 2.269 71.191 68.868 0.089 0.000 1.137 206 T HN 0.250 nan 8.240 nan 0.000 0.511 207 M N -0.373 119.260 119.600 0.055 0.000 2.562 207 M HA 0.573 5.054 4.480 0.002 0.000 0.281 207 M C -1.458 174.868 176.300 0.042 0.000 1.195 207 M CA -1.092 54.234 55.300 0.044 0.000 0.888 207 M CB 2.248 34.865 32.600 0.029 0.000 1.731 207 M HN 0.725 nan 8.290 nan 0.000 0.493 208 K N 2.244 122.666 120.400 0.036 0.000 2.205 208 K HA 0.651 4.972 4.320 0.002 0.000 0.279 208 K C -1.105 175.502 176.600 0.011 0.000 1.027 208 K CA -0.629 55.673 56.287 0.025 0.000 0.932 208 K CB 1.244 33.759 32.500 0.026 0.000 1.032 208 K HN 0.717 nan 8.250 nan 0.000 0.466 209 V N 0.765 120.679 119.914 0.001 0.000 2.656 209 V HA 0.874 4.995 4.120 0.002 0.000 0.307 209 V C 0.055 176.143 176.094 -0.010 0.000 1.051 209 V CA 0.187 62.484 62.300 -0.005 0.000 0.893 209 V CB 0.597 32.416 31.823 -0.007 0.000 0.999 209 V HN 1.126 nan 8.190 nan 0.000 0.426 210 G N 2.664 111.459 108.800 -0.008 0.000 2.796 210 G HA2 0.347 4.308 3.960 0.002 0.000 0.571 210 G HA3 0.347 4.308 3.960 0.002 0.000 0.571 210 G C 0.191 175.085 174.900 -0.011 0.000 1.370 210 G CA -0.046 45.050 45.100 -0.006 0.000 0.856 210 G HN 2.084 nan 8.290 nan 0.000 0.538 211 G N -0.506 108.288 108.800 -0.010 0.000 2.557 211 G HA2 0.533 4.494 3.960 0.002 0.000 0.292 211 G HA3 0.533 4.494 3.960 0.002 0.000 0.292 211 G C 0.161 175.040 174.900 -0.035 0.000 1.237 211 G CA -0.151 44.936 45.100 -0.022 0.000 0.978 211 G HN 0.865 nan 8.290 nan 0.000 0.498 212 N N -0.391 118.273 118.700 -0.060 0.000 2.479 212 N HA 0.076 4.817 4.740 0.002 0.000 0.257 212 N C 1.524 176.973 175.510 -0.101 0.000 1.232 212 N CA -0.348 52.640 53.050 -0.103 0.000 0.920 212 N CB 1.438 39.846 38.487 -0.131 0.000 1.105 212 N HN 0.303 nan 8.380 nan 0.000 0.444 213 L N -0.209 120.903 121.223 -0.184 0.000 2.313 213 L HA -0.019 4.322 4.340 0.002 0.000 0.214 213 L C 0.255 177.008 176.870 -0.195 0.000 1.119 213 L CA 0.822 55.543 54.840 -0.198 0.000 0.809 213 L CB -0.420 41.337 42.059 -0.502 0.000 0.933 213 L HN 0.631 nan 8.230 nan 0.000 0.449 214 D N -2.597 117.644 120.400 -0.266 0.000 2.825 214 D HA 0.270 4.911 4.640 0.002 0.000 0.327 214 D C -0.887 175.302 176.300 -0.185 0.000 1.277 214 D CA -0.574 53.313 54.000 -0.188 0.000 0.950 214 D CB 1.634 42.305 40.800 -0.215 0.000 1.438 214 D HN -0.241 nan 8.370 nan 0.000 0.526 215 S N -1.081 114.525 115.700 -0.158 0.000 2.736 215 S HA 0.637 5.108 4.470 0.002 0.000 0.285 215 S C -1.081 173.410 174.600 -0.182 0.000 1.163 215 S CA -0.676 57.424 58.200 -0.168 0.000 1.025 215 S CB 0.140 63.264 63.200 -0.127 0.000 1.030 215 S HN 0.695 nan 8.310 nan 0.000 0.486 216 K N 2.476 122.733 120.400 -0.238 0.000 2.228 216 K HA 0.843 5.164 4.320 0.002 0.000 0.261 216 K C -0.268 176.125 176.600 -0.345 0.000 0.941 216 K CA -1.194 54.938 56.287 -0.259 0.000 0.792 216 K CB 0.589 32.938 32.500 -0.252 0.000 1.495 216 K HN 0.636 nan 8.250 nan 0.000 0.387 217 G N -0.358 108.209 108.800 -0.387 0.000 2.695 217 G HA2 0.570 4.531 3.960 0.002 0.000 0.290 217 G HA3 0.570 4.531 3.960 0.002 0.000 0.290 217 G C -1.973 172.623 174.900 -0.506 0.000 1.410 217 G CA -0.639 44.164 45.100 -0.495 0.000 0.844 217 G HN 0.288 nan 8.290 nan 0.000 0.478 218 Y N -0.395 119.585 120.300 -0.535 0.000 2.334 218 Y HA 0.708 5.259 4.550 0.001 0.000 0.328 218 Y C 0.904 176.433 175.900 -0.618 0.000 1.130 218 Y CA -0.907 56.819 58.100 -0.623 0.000 1.163 218 Y CB 2.027 39.944 38.460 -0.905 0.000 1.207 218 Y HN 0.722 nan 8.280 nan 0.000 0.471 219 G N 0.597 109.431 108.800 0.057 0.000 2.574 219 G HA2 0.552 4.513 3.960 0.002 0.000 0.299 219 G HA3 0.552 4.513 3.960 0.002 0.000 0.299 219 G C -1.714 173.584 174.900 0.662 0.000 1.298 219 G CA -0.877 44.455 45.100 0.387 0.000 0.952 219 G HN 0.434 nan 8.290 nan 0.000 0.477 220 V N 0.660 120.888 119.914 0.524 0.000 2.530 220 V HA 0.566 4.687 4.120 0.002 0.000 0.282 220 V C 0.761 176.911 176.094 0.092 0.000 1.048 220 V CA -0.132 62.325 62.300 0.262 0.000 0.997 220 V CB 0.874 32.767 31.823 0.117 0.000 0.987 220 V HN 1.038 nan 8.190 nan 0.000 0.477 221 A N 4.176 126.947 122.820 -0.082 0.000 2.340 221 A HA 0.939 5.260 4.320 0.002 0.000 0.331 221 A C 0.067 177.504 177.584 -0.245 0.000 1.140 221 A CA -0.385 51.443 52.037 -0.348 0.000 0.801 221 A CB 1.558 20.150 19.000 -0.680 0.000 1.234 221 A HN 0.928 nan 8.150 nan 0.000 0.469 222 T N -0.432 113.966 114.554 -0.260 0.000 2.903 222 T HA 0.754 5.104 4.350 0.002 0.000 0.299 222 T C -3.233 171.341 174.700 -0.210 0.000 1.093 222 T CA -2.003 59.986 62.100 -0.186 0.000 1.002 222 T CB 1.577 70.371 68.868 -0.124 0.000 1.127 222 T HN 0.319 nan 8.240 nan 0.000 0.488 223 P HA 0.252 nan 4.420 nan 0.000 0.271 223 P C -0.330 176.884 177.300 -0.144 0.000 1.218 223 P CA -0.625 62.369 63.100 -0.176 0.000 0.780 223 P CB 0.400 32.017 31.700 -0.139 0.000 0.901 224 K N 1.676 121.988 120.400 -0.147 0.000 2.524 224 K HA 0.124 4.445 4.320 0.002 0.000 0.279 224 K C 1.558 178.111 176.600 -0.078 0.000 0.993 224 K CA 1.345 57.567 56.287 -0.107 0.000 1.030 224 K CB -0.855 31.584 32.500 -0.101 0.000 0.891 224 K HN 0.891 nan 8.250 nan 0.000 0.488 225 G N 1.311 110.075 108.800 -0.060 0.000 2.184 225 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 225 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 225 G C 0.308 175.182 174.900 -0.042 0.000 0.975 225 G CA 0.659 45.732 45.100 -0.044 0.000 0.642 225 G HN 0.662 nan 8.290 nan 0.000 0.536 226 S N 0.335 116.004 115.700 -0.053 0.000 2.562 226 S HA 0.473 4.944 4.470 0.002 0.000 0.281 226 S C 1.877 176.456 174.600 -0.036 0.000 1.333 226 S CA 0.870 59.042 58.200 -0.047 0.000 1.052 226 S CB 0.875 64.039 63.200 -0.061 0.000 0.884 226 S HN 1.434 nan 8.310 nan 0.000 0.506 227 S N 4.630 120.314 115.700 -0.027 0.000 2.555 227 S HA 0.057 4.528 4.470 0.002 0.000 0.230 227 S C 1.377 175.965 174.600 -0.020 0.000 0.978 227 S CA 0.288 58.476 58.200 -0.020 0.000 0.934 227 S CB -0.433 62.759 63.200 -0.014 0.000 0.766 227 S HN 0.736 nan 8.310 nan 0.000 0.533 228 L N 0.611 121.818 121.223 -0.027 0.000 2.509 228 L HA 0.256 4.597 4.340 0.002 0.000 0.222 228 L C 2.762 179.615 176.870 -0.029 0.000 1.123 228 L CA 0.108 54.931 54.840 -0.027 0.000 0.856 228 L CB -0.333 41.706 42.059 -0.034 0.000 0.985 228 L HN 0.306 nan 8.230 nan 0.000 0.456 229 R N 0.338 120.818 120.500 -0.033 0.000 2.097 229 R HA -0.187 4.154 4.340 0.002 0.000 0.236 229 R C 2.046 178.335 176.300 -0.017 0.000 1.135 229 R CA 2.349 58.430 56.100 -0.032 0.000 0.934 229 R CB -0.309 29.970 30.300 -0.035 0.000 0.846 229 R HN 0.188 nan 8.270 nan 0.000 0.431 230 T N 0.877 115.423 114.554 -0.014 0.000 2.770 230 T HA -0.006 4.345 4.350 0.002 0.000 0.263 230 T C -1.195 173.501 174.700 -0.007 0.000 1.039 230 T CA 1.205 63.300 62.100 -0.008 0.000 1.142 230 T CB -0.766 68.098 68.868 -0.007 0.000 0.868 230 T HN 0.317 nan 8.240 nan 0.000 0.435 231 P HA -0.023 nan 4.420 nan 0.000 0.216 231 P C 1.629 178.925 177.300 -0.007 0.000 1.150 231 P CA 0.582 63.679 63.100 -0.004 0.000 0.837 231 P CB -0.183 31.516 31.700 -0.001 0.000 0.786 232 V N -0.065 119.842 119.914 -0.011 0.000 2.358 232 V HA -0.246 3.875 4.120 0.002 0.000 0.246 232 V C 2.362 178.458 176.094 0.003 0.000 1.047 232 V CA 2.229 64.522 62.300 -0.011 0.000 1.035 232 V CB -1.334 30.477 31.823 -0.020 0.000 0.658 232 V HN 0.155 nan 8.190 nan 0.000 0.452 233 N N 0.248 118.953 118.700 0.008 0.000 2.084 233 N HA -0.132 4.609 4.740 0.002 0.000 0.190 233 N C 1.659 177.173 175.510 0.007 0.000 1.030 233 N CA 1.612 54.674 53.050 0.021 0.000 0.849 233 N CB -0.271 38.227 38.487 0.019 0.000 1.012 233 N HN 0.436 nan 8.380 nan 0.000 0.423 234 L N -0.450 120.768 121.223 -0.009 0.000 2.141 234 L HA -0.013 4.328 4.340 0.002 0.000 0.209 234 L C 2.366 179.202 176.870 -0.058 0.000 1.094 234 L CA 0.991 55.815 54.840 -0.027 0.000 0.763 234 L CB -0.604 41.440 42.059 -0.026 0.000 0.908 234 L HN 0.223 nan 8.230 nan 0.000 0.437 235 A N -0.111 122.676 122.820 -0.055 0.000 1.898 235 A HA -0.119 4.202 4.320 0.002 0.000 0.216 235 A C 2.345 179.881 177.584 -0.080 0.000 1.181 235 A CA 1.508 53.485 52.037 -0.100 0.000 0.620 235 A CB -0.687 18.295 19.000 -0.030 0.000 0.819 235 A HN 0.174 nan 8.150 nan 0.000 0.442 236 V N 0.078 119.983 119.914 -0.016 0.000 2.343 236 V HA -0.243 3.878 4.120 0.002 0.000 0.247 236 V C 2.554 178.662 176.094 0.024 0.000 1.051 236 V CA 1.924 64.243 62.300 0.031 0.000 1.036 236 V CB -0.730 31.152 31.823 0.098 0.000 0.654 236 V HN 0.562 nan 8.190 nan 0.000 0.451 237 L N -0.379 120.847 121.223 0.005 0.000 2.093 237 L HA -0.186 4.155 4.340 0.002 0.000 0.208 237 L C 2.584 179.436 176.870 -0.030 0.000 1.085 237 L CA 1.713 56.552 54.840 -0.002 0.000 0.755 237 L CB -0.551 41.504 42.059 -0.006 0.000 0.904 237 L HN 0.296 nan 8.230 nan 0.000 0.435 238 K N 0.584 120.937 120.400 -0.079 0.000 2.026 238 K HA -0.176 4.145 4.320 0.002 0.000 0.208 238 K C 2.169 178.706 176.600 -0.105 0.000 1.048 238 K CA 1.314 57.525 56.287 -0.127 0.000 0.929 238 K CB -0.093 32.252 32.500 -0.258 0.000 0.713 238 K HN 0.197 nan 8.250 nan 0.000 0.439 239 L N 0.448 121.609 121.223 -0.103 0.000 2.042 239 L HA -0.209 4.132 4.340 0.002 0.000 0.210 239 L C 2.685 179.568 176.870 0.020 0.000 1.076 239 L CA 1.334 56.160 54.840 -0.023 0.000 0.749 239 L CB -0.522 41.540 42.059 0.005 0.000 0.893 239 L HN 0.291 nan 8.230 nan 0.000 0.432 240 S N -0.038 115.680 115.700 0.029 0.000 2.348 240 S HA -0.222 4.249 4.470 0.002 0.000 0.221 240 S C 1.802 176.419 174.600 0.029 0.000 1.033 240 S CA 1.625 59.854 58.200 0.048 0.000 1.010 240 S CB -0.144 63.087 63.200 0.051 0.000 0.891 240 S HN 0.474 nan 8.310 nan 0.000 0.442 241 E N 0.432 120.638 120.200 0.010 0.000 2.347 241 E HA 0.067 4.418 4.350 0.002 0.000 0.196 241 E C 1.836 178.442 176.600 0.009 0.000 1.008 241 E CA 0.670 57.074 56.400 0.006 0.000 0.852 241 E CB -0.136 29.561 29.700 -0.004 0.000 0.783 241 E HN 0.612 nan 8.360 nan 0.000 0.505 242 A N 0.266 123.093 122.820 0.011 0.000 2.251 242 A HA 0.301 4.622 4.320 0.002 0.000 0.209 242 A C 1.757 179.360 177.584 0.031 0.000 1.187 242 A CA 0.690 52.739 52.037 0.021 0.000 0.823 242 A CB -0.116 18.899 19.000 0.026 0.000 0.846 242 A HN 0.305 nan 8.150 nan 0.000 0.486 243 G N -1.666 107.155 108.800 0.035 0.000 2.179 243 G HA2 -0.296 3.665 3.960 0.002 0.000 0.260 243 G HA3 -0.296 3.665 3.960 0.002 0.000 0.260 243 G C 0.999 175.933 174.900 0.055 0.000 0.977 243 G CA 0.576 45.702 45.100 0.043 0.000 0.641 243 G HN 0.611 nan 8.290 nan 0.000 0.533 244 V N 1.025 120.972 119.914 0.056 0.000 2.358 244 V HA -0.101 4.020 4.120 0.002 0.000 0.246 244 V C 2.911 179.049 176.094 0.073 0.000 1.047 244 V CA 2.241 64.576 62.300 0.057 0.000 1.035 244 V CB -0.465 31.391 31.823 0.055 0.000 0.658 244 V HN 0.506 nan 8.190 nan 0.000 0.452 245 L N -0.324 120.958 121.223 0.098 0.000 2.083 245 L HA -0.172 4.169 4.340 0.002 0.000 0.209 245 L C 2.368 179.365 176.870 0.212 0.000 1.083 245 L CA 1.453 56.399 54.840 0.176 0.000 0.752 245 L CB -0.848 41.348 42.059 0.227 0.000 0.899 245 L HN 0.322 nan 8.230 nan 0.000 0.433 246 D N 0.410 120.894 120.400 0.140 0.000 2.104 246 D HA -0.208 4.433 4.640 0.002 0.000 0.194 246 D C 2.120 178.502 176.300 0.137 0.000 0.994 246 D CA 1.241 55.313 54.000 0.121 0.000 0.830 246 D CB -0.077 40.769 40.800 0.077 0.000 0.959 246 D HN 0.204 nan 8.370 nan 0.000 0.452 247 K N 0.426 120.892 120.400 0.111 0.000 2.063 247 K HA -0.119 4.202 4.320 0.002 0.000 0.208 247 K C 2.267 178.950 176.600 0.137 0.000 1.048 247 K CA 0.835 57.179 56.287 0.095 0.000 0.928 247 K CB -0.147 32.388 32.500 0.058 0.000 0.713 247 K HN 0.114 nan 8.250 nan 0.000 0.442 248 L N 0.500 121.832 121.223 0.181 0.000 2.093 248 L HA -0.162 4.179 4.340 0.002 0.000 0.208 248 L C 2.559 179.793 176.870 0.606 0.000 1.085 248 L CA 1.096 56.113 54.840 0.296 0.000 0.755 248 L CB -0.405 41.663 42.059 0.016 0.000 0.904 248 L HN 0.155 nan 8.230 nan 0.000 0.435 249 K N 0.888 121.624 120.400 0.560 0.000 2.026 249 K HA -0.201 4.120 4.320 0.002 0.000 0.208 249 K C 1.895 178.752 176.600 0.428 0.000 1.048 249 K CA 1.572 58.134 56.287 0.458 0.000 0.929 249 K CB -0.390 32.189 32.500 0.133 0.000 0.713 249 K HN 0.214 nan 8.250 nan 0.000 0.439 250 N N 0.637 119.513 118.700 0.293 0.000 2.120 250 N HA -0.238 4.503 4.740 0.002 0.000 0.188 250 N C 1.792 177.481 175.510 0.298 0.000 1.024 250 N CA 1.586 54.801 53.050 0.274 0.000 0.852 250 N CB -0.102 38.497 38.487 0.186 0.000 1.003 250 N HN 0.305 nan 8.380 nan 0.000 0.424 251 K N -0.258 120.247 120.400 0.175 0.000 2.009 251 K HA -0.157 4.164 4.320 0.002 0.000 0.210 251 K C 1.633 178.192 176.600 -0.068 0.000 1.049 251 K CA 1.641 57.885 56.287 -0.072 0.000 0.929 251 K CB -0.294 32.028 32.500 -0.297 0.000 0.714 251 K HN 0.272 nan 8.250 nan 0.000 0.440 252 W N -1.101 120.406 121.300 0.345 0.000 3.003 252 W HA 0.073 4.734 4.660 0.002 0.000 0.257 252 W C 1.264 177.898 176.519 0.192 0.000 1.308 252 W CA -0.602 56.880 57.345 0.229 0.000 1.529 252 W CB 0.246 29.804 29.460 0.164 0.000 1.115 252 W HN 0.183 nan 8.180 nan 0.000 0.659 253 W N -1.051 120.461 121.300 0.354 0.000 3.005 253 W HA 0.167 4.828 4.660 0.001 0.000 0.374 253 W C -0.109 176.551 176.519 0.235 0.000 1.076 253 W CA -0.744 56.793 57.345 0.320 0.000 1.794 253 W CB -0.547 29.047 29.460 0.224 0.000 1.113 253 W HN -0.321 nan 8.180 nan 0.000 0.584 254 Y N 2.943 123.406 120.300 0.271 0.000 2.721 254 Y HA -0.108 4.443 4.550 0.002 0.000 0.329 254 Y C 0.491 176.455 175.900 0.106 0.000 1.211 254 Y CA 0.981 59.171 58.100 0.149 0.000 1.512 254 Y CB 0.251 38.751 38.460 0.067 0.000 1.249 254 Y HN -0.208 nan 8.280 nan 0.000 0.549 255 D N 6.185 126.324 120.400 -0.434 0.000 2.365 255 D HA 0.079 4.720 4.640 0.002 0.000 0.237 255 D C -0.088 176.009 176.300 -0.338 0.000 1.190 255 D CA -0.085 53.742 54.000 -0.287 0.000 0.867 255 D CB 0.641 41.307 40.800 -0.224 0.000 1.050 255 D HN 0.653 nan 8.370 nan 0.000 0.491 256 K N 2.170 122.530 120.400 -0.066 0.000 2.476 256 K HA 0.206 4.527 4.320 0.002 0.000 0.196 256 K C 1.097 177.697 176.600 -0.000 0.000 1.025 256 K CA 0.178 56.493 56.287 0.047 0.000 1.138 256 K CB 0.271 32.844 32.500 0.120 0.000 0.860 256 K HN 0.584 nan 8.250 nan 0.000 0.515 257 G N 2.482 111.253 108.800 -0.049 0.000 2.273 257 G HA2 -0.298 3.663 3.960 0.002 0.000 0.280 257 G HA3 -0.298 3.663 3.960 0.002 0.000 0.280 257 G C 0.416 175.304 174.900 -0.020 0.000 1.047 257 G CA 0.347 45.426 45.100 -0.036 0.000 0.869 257 G HN 0.500 nan 8.290 nan 0.000 0.502 258 E N -1.282 118.903 120.200 -0.024 0.000 2.265 258 E HA -0.049 4.302 4.350 0.002 0.000 0.196 258 E C 1.392 177.980 176.600 -0.019 0.000 0.996 258 E CA 1.117 57.505 56.400 -0.019 0.000 0.832 258 E CB 0.042 29.723 29.700 -0.031 0.000 0.756 258 E HN 0.678 nan 8.360 nan 0.000 0.491 259 c N 0.000 118.585 118.600 -0.025 0.000 2.653 259 c HA 0.000 4.571 4.570 0.002 0.000 0.325 259 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 259 c CB 0.000 42.497 42.510 -0.021 0.000 2.134 259 c HN 0.000 nan 8.230 nan 0.000 0.568