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 3l72_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 E N -0.971 119.219 120.200 -0.016 0.000 8.642 2 E HA -0.144 4.206 4.350 -0.000 0.000 0.164 2 E C 0.533 177.113 176.600 -0.033 0.000 1.456 2 E CA 1.072 57.458 56.400 -0.024 0.000 2.535 2 E CB -0.768 28.923 29.700 -0.015 0.000 1.326 2 E HN 1.298 nan 8.360 nan 0.000 0.431 3 L N -1.282 119.916 121.223 -0.043 0.000 3.052 3 L HA -0.265 4.075 4.340 -0.000 0.000 0.540 3 L C 0.325 177.141 176.870 -0.091 0.000 1.001 3 L CA 1.314 56.118 54.840 -0.060 0.000 1.287 3 L CB -1.002 41.036 42.059 -0.034 0.000 1.312 3 L HN 0.526 nan 8.230 nan 0.000 0.637 4 E N 3.246 123.349 120.200 -0.161 0.000 2.266 4 E HA 0.712 5.062 4.350 -0.000 0.000 0.268 4 E C -0.998 175.417 176.600 -0.308 0.000 0.879 4 E CA -1.266 55.010 56.400 -0.208 0.000 0.762 4 E CB 2.809 32.376 29.700 -0.223 0.000 1.199 4 E HN 0.275 nan 8.360 nan 0.000 0.422 5 L N 2.813 123.919 121.223 -0.195 0.000 2.264 5 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 5 L C -1.062 175.845 176.870 0.062 0.000 1.044 5 L CA -0.209 54.547 54.840 -0.141 0.000 0.807 5 L CB 0.286 42.213 42.059 -0.220 0.000 1.192 5 L HN 0.596 nan 8.230 nan 0.000 0.425 6 H N 5.892 125.086 119.070 0.207 0.000 2.620 6 H HA 0.326 4.882 4.556 -0.000 0.000 0.313 6 H C -1.915 173.626 175.328 0.356 0.000 1.075 6 H CA -1.728 54.470 56.048 0.251 0.000 1.397 6 H CB 0.494 30.341 29.762 0.142 0.000 1.446 6 H HN 0.570 nan 8.280 nan 0.000 0.493 7 P HA 0.001 nan 4.420 nan 0.000 0.267 7 P C -2.429 175.028 177.300 0.262 0.000 1.200 7 P CA -1.021 62.258 63.100 0.297 0.000 0.772 7 P CB 0.619 32.447 31.700 0.214 0.000 0.855 8 P HA 0.245 nan 4.420 nan 0.000 0.279 8 P C -0.969 176.347 177.300 0.028 0.000 1.282 8 P CA -0.543 62.567 63.100 0.017 0.000 0.788 8 P CB 0.615 32.195 31.700 -0.200 0.000 1.139 9 A N 0.888 123.658 122.820 -0.083 0.000 2.412 9 A HA 0.499 4.818 4.320 -0.000 0.000 0.334 9 A C -0.352 177.167 177.584 -0.108 0.000 1.419 9 A CA -0.607 51.456 52.037 0.045 0.000 0.930 9 A CB -1.030 18.009 19.000 0.063 0.000 1.149 9 A HN 0.285 nan 8.150 nan 0.000 0.515 10 F N 3.064 122.946 119.950 -0.113 0.000 2.471 10 F HA 0.312 4.838 4.527 -0.000 0.000 0.353 10 F C -1.396 174.099 175.800 -0.508 0.000 1.113 10 F CA -1.738 55.990 58.000 -0.453 0.000 1.262 10 F CB 0.486 38.927 39.000 -0.931 0.000 1.146 10 F HN 0.396 nan 8.300 nan 0.000 0.578 11 P HA 0.018 nan 4.420 nan 0.000 0.238 11 P C -1.126 176.033 177.300 -0.236 0.000 1.794 11 P CA -0.325 62.667 63.100 -0.179 0.000 1.088 11 P CB -0.422 31.199 31.700 -0.132 0.000 1.923 12 W N 1.454 122.661 121.300 -0.155 0.000 2.170 12 W HA 0.032 4.692 4.660 -0.000 0.000 0.342 12 W C 1.894 178.240 176.519 -0.288 0.000 1.294 12 W CA 0.066 57.218 57.345 -0.322 0.000 1.246 12 W CB -0.345 28.684 29.460 -0.719 0.000 1.156 12 W HN 0.283 nan 8.180 nan 0.000 0.572 13 S N 0.078 115.792 115.700 0.024 0.000 2.469 13 S HA -0.233 4.237 4.470 -0.000 0.000 0.238 13 S C 0.990 175.656 174.600 0.109 0.000 0.998 13 S CA 1.473 59.714 58.200 0.067 0.000 0.957 13 S CB -0.756 62.515 63.200 0.120 0.000 0.764 13 S HN 0.712 nan 8.310 nan 0.000 0.514 14 H N -1.319 117.870 119.070 0.200 0.000 2.512 14 H HA 0.497 5.053 4.556 -0.000 0.000 0.276 14 H C 1.285 176.745 175.328 0.220 0.000 1.126 14 H CA 0.096 56.252 56.048 0.180 0.000 1.060 14 H CB -0.327 29.454 29.762 0.033 0.000 1.646 14 H HN 0.366 nan 8.280 nan 0.000 0.571 15 G N 0.988 109.809 108.800 0.035 0.000 2.426 15 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.214 15 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.214 15 G C 1.037 176.009 174.900 0.119 0.000 1.156 15 G CA 0.273 45.433 45.100 0.100 0.000 0.802 15 G HN 0.501 nan 8.290 nan 0.000 0.534 16 G N 1.158 110.019 108.800 0.101 0.000 2.414 16 G HA2 0.329 4.289 3.960 -0.000 0.000 0.236 16 G HA3 0.329 4.289 3.960 -0.000 0.000 0.236 16 G C -0.467 174.478 174.900 0.074 0.000 1.293 16 G CA -0.146 45.000 45.100 0.076 0.000 0.869 16 G HN 0.116 nan 8.290 nan 0.000 0.556 17 P HA -0.106 nan 4.420 nan 0.000 0.217 17 P C 1.423 178.729 177.300 0.009 0.000 1.150 17 P CA 1.080 64.190 63.100 0.017 0.000 0.832 17 P CB 0.255 31.960 31.700 0.008 0.000 0.787 18 L N -0.283 120.953 121.223 0.021 0.000 2.607 18 L HA 0.132 4.472 4.340 -0.000 0.000 0.228 18 L C 0.893 177.790 176.870 0.044 0.000 1.123 18 L CA -0.020 54.832 54.840 0.020 0.000 0.890 18 L CB -0.238 41.829 42.059 0.014 0.000 1.103 18 L HN -0.014 nan 8.230 nan 0.000 0.468 19 S N 0.124 115.869 115.700 0.075 0.000 2.422 19 S HA 0.658 5.128 4.470 -0.000 0.000 0.298 19 S C 0.394 175.119 174.600 0.209 0.000 1.118 19 S CA -0.733 57.536 58.200 0.114 0.000 1.083 19 S CB 1.892 65.157 63.200 0.110 0.000 0.971 19 S HN 0.158 nan 8.310 nan 0.000 0.478 20 A N 4.375 127.306 122.820 0.186 0.000 2.245 20 A HA 0.528 4.848 4.320 -0.000 0.000 0.279 20 A C 0.332 178.097 177.584 0.303 0.000 1.290 20 A CA -0.485 51.711 52.037 0.265 0.000 0.819 20 A CB -0.140 18.935 19.000 0.126 0.000 1.173 20 A HN 0.902 nan 8.150 nan 0.000 0.508 21 L N -0.416 120.950 121.223 0.239 0.000 2.343 21 L HA 0.259 4.599 4.340 -0.000 0.000 0.275 21 L C -0.396 176.600 176.870 0.210 0.000 1.056 21 L CA -0.583 54.355 54.840 0.163 0.000 0.804 21 L CB 1.330 43.426 42.059 0.063 0.000 1.203 21 L HN 0.740 nan 8.230 nan 0.000 0.440 22 D N 1.107 121.622 120.400 0.193 0.000 2.435 22 D HA 0.038 4.677 4.640 -0.000 0.000 0.230 22 D C 1.259 177.660 176.300 0.167 0.000 1.215 22 D CA 0.239 54.323 54.000 0.141 0.000 0.947 22 D CB 0.303 41.176 40.800 0.121 0.000 1.048 22 D HN 0.421 nan 8.370 nan 0.000 0.512 23 H N 1.305 120.360 119.070 -0.026 0.000 2.460 23 H HA -0.117 4.439 4.556 -0.000 0.000 0.297 23 H C 1.562 176.831 175.328 -0.099 0.000 1.103 23 H CA 0.930 56.929 56.048 -0.081 0.000 1.292 23 H CB 0.564 30.279 29.762 -0.078 0.000 1.376 23 H HN 0.334 nan 8.280 nan 0.000 0.531 24 S N -0.153 115.577 115.700 0.050 0.000 2.371 24 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 24 S C 2.286 176.847 174.600 -0.065 0.000 1.029 24 S CA 1.018 59.199 58.200 -0.031 0.000 0.978 24 S CB -0.127 63.056 63.200 -0.029 0.000 0.833 24 S HN 0.351 nan 8.310 nan 0.000 0.466 25 S N 0.923 116.611 115.700 -0.020 0.000 2.402 25 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 25 S C 1.827 176.419 174.600 -0.013 0.000 1.021 25 S CA 0.918 59.106 58.200 -0.021 0.000 0.974 25 S CB -0.306 62.931 63.200 0.062 0.000 0.800 25 S HN 0.299 nan 8.310 nan 0.000 0.484 26 V N 2.096 122.005 119.914 -0.008 0.000 2.323 26 V HA -0.051 4.069 4.120 -0.000 0.000 0.244 26 V C 2.656 178.737 176.094 -0.021 0.000 1.041 26 V CA 1.902 64.208 62.300 0.010 0.000 1.025 26 V CB -0.754 30.975 31.823 -0.158 0.000 0.656 26 V HN 0.478 nan 8.190 nan 0.000 0.451 27 R N 0.111 120.547 120.500 -0.107 0.000 2.103 27 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 27 R C 2.516 178.797 176.300 -0.032 0.000 1.142 27 R CA 1.878 57.917 56.100 -0.101 0.000 0.960 27 R CB -0.163 30.002 30.300 -0.225 0.000 0.858 27 R HN 0.458 nan 8.270 nan 0.000 0.439 28 R N -0.911 119.499 120.500 -0.150 0.000 2.057 28 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 28 R C 2.451 178.675 176.300 -0.126 0.000 1.136 28 R CA 1.219 57.160 56.100 -0.265 0.000 0.952 28 R CB -0.680 29.180 30.300 -0.734 0.000 0.848 28 R HN 0.382 nan 8.270 nan 0.000 0.430 29 G N 1.281 110.032 108.800 -0.083 0.000 2.507 29 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.221 29 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.221 29 G C 1.213 175.855 174.900 -0.430 0.000 1.119 29 G CA 0.815 45.890 45.100 -0.041 0.000 0.751 29 G HN 0.284 nan 8.290 nan 0.000 0.574 30 F N 1.550 121.016 119.950 -0.806 0.000 2.046 30 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 30 F C 2.922 178.426 175.800 -0.493 0.000 1.123 30 F CA 2.232 59.552 58.000 -1.134 0.000 1.199 30 F CB -0.748 37.953 39.000 -0.500 0.000 0.972 30 F HN 0.271 nan 8.300 nan 0.000 0.474 31 Q N -0.013 119.499 119.800 -0.480 0.000 2.112 31 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 31 Q C 2.309 178.106 176.000 -0.337 0.000 0.987 31 Q CA 2.277 57.825 55.803 -0.425 0.000 0.858 31 Q CB -0.735 27.964 28.738 -0.065 0.000 0.905 31 Q HN 0.409 nan 8.270 nan 0.000 0.420 32 V N 0.287 120.097 119.914 -0.173 0.000 2.282 32 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 32 V C 1.968 177.953 176.094 -0.181 0.000 1.057 32 V CA 2.188 64.423 62.300 -0.109 0.000 1.032 32 V CB -0.761 31.071 31.823 0.016 0.000 0.645 32 V HN 0.403 nan 8.190 nan 0.000 0.447 33 Y N 1.352 121.449 120.300 -0.338 0.000 2.133 33 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 33 Y C 2.672 178.372 175.900 -0.333 0.000 1.134 33 Y CA 2.287 60.234 58.100 -0.253 0.000 1.133 33 Y CB -0.439 37.901 38.460 -0.200 0.000 0.987 33 Y HN 0.127 nan 8.280 nan 0.000 0.502 34 K N -0.001 119.931 120.400 -0.779 0.000 2.160 34 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 34 K C 1.499 177.767 176.600 -0.552 0.000 1.047 34 K CA 2.213 58.009 56.287 -0.819 0.000 0.930 34 K CB -0.154 31.709 32.500 -1.061 0.000 0.720 34 K HN 0.570 nan 8.250 nan 0.000 0.450 35 Q N -0.913 118.627 119.800 -0.433 0.000 2.217 35 Q HA 0.082 4.422 4.340 -0.000 0.000 0.217 35 Q C 1.055 176.907 176.000 -0.247 0.000 0.844 35 Q CA -0.177 55.451 55.803 -0.291 0.000 0.957 35 Q CB 1.346 29.948 28.738 -0.226 0.000 1.127 35 Q HN 0.098 nan 8.270 nan 0.000 0.503 36 V N -1.881 117.873 119.914 -0.268 0.000 3.177 36 V HA -0.079 4.041 4.120 -0.000 0.000 0.219 36 V C 1.628 177.636 176.094 -0.144 0.000 1.344 36 V CA 0.451 62.638 62.300 -0.188 0.000 1.324 36 V CB 0.302 32.026 31.823 -0.165 0.000 1.165 36 V HN 0.333 nan 8.190 nan 0.000 0.510 37 C N 1.325 120.531 119.300 -0.155 0.000 2.492 37 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 37 C C 2.947 177.891 174.990 -0.076 0.000 1.335 37 C CA 0.697 59.721 59.018 0.010 0.000 1.734 37 C CB -0.968 26.863 27.740 0.152 0.000 2.027 37 C HN 0.659 nan 8.230 nan 0.000 0.496 38 S N 2.024 117.392 115.700 -0.553 0.000 2.571 38 S HA 0.023 4.493 4.470 -0.000 0.000 0.245 38 S C 1.530 175.998 174.600 -0.220 0.000 0.976 38 S CA 1.054 58.923 58.200 -0.552 0.000 0.954 38 S CB -0.448 62.197 63.200 -0.924 0.000 0.756 38 S HN 0.670 nan 8.310 nan 0.000 0.535 39 A N -0.355 122.372 122.820 -0.155 0.000 2.081 39 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 39 A C 1.811 179.352 177.584 -0.071 0.000 1.158 39 A CA 0.742 52.706 52.037 -0.121 0.000 0.724 39 A CB -0.473 18.470 19.000 -0.095 0.000 0.826 39 A HN 0.718 nan 8.150 nan 0.000 0.463 40 C N -1.816 117.493 119.300 0.014 0.000 4.259 40 C HA 0.325 4.785 4.460 -0.000 0.000 0.404 40 C C 0.167 175.145 174.990 -0.021 0.000 1.673 40 C CA -0.692 58.390 59.018 0.107 0.000 2.002 40 C CB -0.690 27.042 27.740 -0.013 0.000 3.094 40 C HN 0.516 nan 8.230 nan 0.000 0.681 41 H N 2.075 121.264 119.070 0.198 0.000 2.481 41 H HA 0.440 4.996 4.556 -0.000 0.000 0.333 41 H C 0.002 175.532 175.328 0.337 0.000 1.066 41 H CA 0.399 56.606 56.048 0.265 0.000 1.209 41 H CB 1.891 31.830 29.762 0.294 0.000 1.445 41 H HN 0.380 nan 8.280 nan 0.000 0.488 42 S N 2.306 118.248 115.700 0.403 0.000 2.632 42 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 42 S C 0.435 175.249 174.600 0.356 0.000 1.260 42 S CA -0.892 57.520 58.200 0.354 0.000 1.010 42 S CB 1.736 65.084 63.200 0.245 0.000 0.965 42 S HN 0.681 nan 8.310 nan 0.000 0.534 43 M N 1.723 121.521 119.600 0.330 0.000 3.568 43 M HA 0.311 4.791 4.480 -0.000 0.000 0.386 43 M C -0.521 175.872 176.300 0.155 0.000 1.765 43 M CA -0.183 55.248 55.300 0.217 0.000 0.568 43 M CB 0.315 33.041 32.600 0.209 0.000 1.428 43 M HN 0.688 nan 8.290 nan 0.000 0.493 44 D N 0.556 121.007 120.400 0.084 0.000 2.271 44 D HA -0.189 4.451 4.640 -0.000 0.000 0.207 44 D C 0.555 176.719 176.300 -0.227 0.000 0.983 44 D CA 1.762 55.700 54.000 -0.103 0.000 0.878 44 D CB -0.067 40.575 40.800 -0.263 0.000 0.920 44 D HN 0.611 nan 8.370 nan 0.000 0.479 45 Y N -0.077 120.228 120.300 0.008 0.000 2.457 45 Y HA 0.137 4.687 4.550 -0.000 0.000 0.263 45 Y C 0.740 176.538 175.900 -0.170 0.000 1.164 45 Y CA -0.219 57.881 58.100 0.001 0.000 1.274 45 Y CB 0.599 38.976 38.460 -0.137 0.000 1.097 45 Y HN -0.267 nan 8.280 nan 0.000 0.523 46 V N 0.096 119.819 119.914 -0.318 0.000 2.630 46 V HA 0.834 4.954 4.120 -0.000 0.000 0.305 46 V C 0.030 175.330 176.094 -1.323 0.000 1.046 46 V CA -1.254 60.589 62.300 -0.761 0.000 0.934 46 V CB 1.366 32.724 31.823 -0.774 0.000 1.003 46 V HN 0.078 nan 8.190 nan 0.000 0.451 47 A N 1.666 123.757 122.820 -1.214 0.000 2.413 47 A HA 0.790 5.110 4.320 -0.000 0.000 0.307 47 A C 0.124 177.318 177.584 -0.650 0.000 1.087 47 A CA -0.577 50.796 52.037 -1.106 0.000 0.750 47 A CB 0.808 19.166 19.000 -1.071 0.000 1.296 47 A HN 0.647 nan 8.150 nan 0.000 0.423 48 F N 0.653 120.511 119.950 -0.153 0.000 2.192 48 F HA -0.272 4.255 4.527 -0.000 0.000 0.301 48 F C 2.660 178.430 175.800 -0.049 0.000 1.079 48 F CA 2.274 60.313 58.000 0.066 0.000 1.303 48 F CB -0.118 38.947 39.000 0.107 0.000 1.024 48 F HN 0.779 nan 8.300 nan 0.000 0.494 49 R N 0.228 120.758 120.500 0.050 0.000 2.115 49 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 49 R C 1.575 177.871 176.300 -0.006 0.000 1.100 49 R CA 1.466 57.575 56.100 0.016 0.000 0.980 49 R CB -0.846 29.447 30.300 -0.011 0.000 0.875 49 R HN 0.188 nan 8.270 nan 0.000 0.445 50 N N 1.332 119.998 118.700 -0.056 0.000 2.348 50 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 50 N C 1.750 177.371 175.510 0.186 0.000 1.019 50 N CA 1.051 54.124 53.050 0.038 0.000 0.880 50 N CB -0.100 38.368 38.487 -0.033 0.000 0.965 50 N HN 0.341 nan 8.380 nan 0.000 0.437 51 L N 0.663 121.921 121.223 0.058 0.000 2.179 51 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 51 L C 0.746 177.601 176.870 -0.026 0.000 1.096 51 L CA 0.188 54.980 54.840 -0.081 0.000 0.779 51 L CB -0.219 41.663 42.059 -0.295 0.000 0.922 51 L HN 0.016 nan 8.230 nan 0.000 0.443 52 I N 0.989 121.570 120.570 0.018 0.000 2.752 52 I HA -0.062 4.108 4.170 -0.000 0.000 0.289 52 I C 1.542 177.684 176.117 0.042 0.000 1.197 52 I CA 0.890 62.213 61.300 0.037 0.000 1.432 52 I CB -0.044 37.979 38.000 0.039 0.000 1.359 52 I HN 0.393 nan 8.210 nan 0.000 0.571 53 G N 4.062 112.887 108.800 0.041 0.000 2.189 53 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 53 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 53 G C 0.581 175.516 174.900 0.058 0.000 0.975 53 G CA 0.560 45.692 45.100 0.052 0.000 0.644 53 G HN 0.500 nan 8.290 nan 0.000 0.537 54 V N -0.366 119.542 119.914 -0.011 0.000 2.854 54 V HA 0.248 4.368 4.120 -0.000 0.000 0.236 54 V C 2.278 178.194 176.094 -0.297 0.000 1.157 54 V CA 2.553 64.756 62.300 -0.163 0.000 1.187 54 V CB 0.228 31.910 31.823 -0.234 0.000 0.949 54 V HN 0.847 nan 8.190 nan 0.000 0.488 55 T N -3.328 111.081 114.554 -0.240 0.000 2.993 55 T HA 0.326 4.676 4.350 -0.000 0.000 0.260 55 T C 0.299 174.861 174.700 -0.231 0.000 0.939 55 T CA 0.042 62.002 62.100 -0.233 0.000 0.886 55 T CB 0.209 68.915 68.868 -0.271 0.000 1.209 55 T HN 0.460 nan 8.240 nan 0.000 0.518 56 H N 0.627 119.599 119.070 -0.164 0.000 2.907 56 H HA 0.712 5.268 4.556 -0.000 0.000 0.361 56 H C -0.329 174.969 175.328 -0.050 0.000 1.194 56 H CA -0.516 55.472 56.048 -0.099 0.000 1.152 56 H CB 1.350 31.042 29.762 -0.117 0.000 1.867 56 H HN -0.025 nan 8.280 nan 0.000 0.561 57 T N 0.131 114.751 114.554 0.110 0.000 2.828 57 T HA 0.006 4.356 4.350 -0.000 0.000 0.290 57 T C 1.427 176.170 174.700 0.072 0.000 1.019 57 T CA -0.256 61.882 62.100 0.063 0.000 1.031 57 T CB 0.764 69.661 68.868 0.048 0.000 1.001 57 T HN 0.772 nan 8.240 nan 0.000 0.531 58 E N 0.947 121.176 120.200 0.048 0.000 2.106 58 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 58 E C 2.160 178.783 176.600 0.039 0.000 0.984 58 E CA 1.178 57.603 56.400 0.041 0.000 0.806 58 E CB -0.272 29.447 29.700 0.031 0.000 0.750 58 E HN 0.670 nan 8.360 nan 0.000 0.458 59 A N 1.242 124.084 122.820 0.038 0.000 1.858 59 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 59 A C 2.056 179.665 177.584 0.042 0.000 1.190 59 A CA 1.816 53.873 52.037 0.032 0.000 0.617 59 A CB -0.729 18.288 19.000 0.029 0.000 0.827 59 A HN 0.403 nan 8.150 nan 0.000 0.443 60 E N -0.321 119.921 120.200 0.069 0.000 2.097 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 60 E C 2.318 178.963 176.600 0.075 0.000 1.000 60 E CA 1.059 57.523 56.400 0.107 0.000 0.804 60 E CB -0.334 29.491 29.700 0.207 0.000 0.740 60 E HN 0.626 nan 8.360 nan 0.000 0.454 61 A N 1.676 124.528 122.820 0.053 0.000 1.877 61 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 61 A C 2.077 179.667 177.584 0.009 0.000 1.186 61 A CA 1.727 53.779 52.037 0.025 0.000 0.620 61 A CB -0.410 18.614 19.000 0.040 0.000 0.822 61 A HN 0.076 nan 8.150 nan 0.000 0.443 62 K N -0.407 119.993 120.400 0.001 0.000 2.026 62 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 62 K C 2.234 178.790 176.600 -0.072 0.000 1.048 62 K CA 1.215 57.482 56.287 -0.034 0.000 0.929 62 K CB -0.365 32.129 32.500 -0.011 0.000 0.713 62 K HN 0.371 nan 8.250 nan 0.000 0.439 63 A N 1.681 124.480 122.820 -0.035 0.000 1.859 63 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 63 A C 2.171 179.707 177.584 -0.079 0.000 1.198 63 A CA 1.708 53.723 52.037 -0.036 0.000 0.629 63 A CB -0.937 18.067 19.000 0.006 0.000 0.830 63 A HN 0.356 nan 8.150 nan 0.000 0.446 64 L N -0.934 120.256 121.223 -0.055 0.000 2.051 64 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 64 L C 3.053 179.671 176.870 -0.420 0.000 1.076 64 L CA 1.393 56.196 54.840 -0.061 0.000 0.758 64 L CB -0.503 41.638 42.059 0.136 0.000 0.890 64 L HN 0.497 nan 8.230 nan 0.000 0.433 65 A N -0.591 121.801 122.820 -0.714 0.000 2.015 65 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 65 A C 2.033 179.296 177.584 -0.536 0.000 1.163 65 A CA 1.288 52.598 52.037 -1.212 0.000 0.646 65 A CB -0.306 18.208 19.000 -0.810 0.000 0.806 65 A HN 0.508 nan 8.150 nan 0.000 0.448 66 E N -0.189 119.839 120.200 -0.288 0.000 2.435 66 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 66 E C 1.179 177.712 176.600 -0.111 0.000 1.029 66 E CA 0.349 56.660 56.400 -0.150 0.000 0.865 66 E CB -0.039 29.606 29.700 -0.091 0.000 0.833 66 E HN 0.686 nan 8.360 nan 0.000 0.510 67 E N 0.721 120.845 120.200 -0.126 0.000 2.515 67 E HA -0.033 4.317 4.350 -0.000 0.000 0.201 67 E C -0.148 176.419 176.600 -0.054 0.000 1.071 67 E CA 0.216 56.574 56.400 -0.070 0.000 0.880 67 E CB 0.426 30.096 29.700 -0.050 0.000 0.828 67 E HN -0.016 nan 8.360 nan 0.000 0.540 68 V N 1.073 120.941 119.914 -0.076 0.000 2.769 68 V HA 0.229 4.349 4.120 -0.000 0.000 0.312 68 V C -0.077 176.011 176.094 -0.010 0.000 1.061 68 V CA -0.913 61.374 62.300 -0.021 0.000 0.931 68 V CB 2.239 34.081 31.823 0.032 0.000 1.010 68 V HN -0.044 nan 8.190 nan 0.000 0.433 69 E N 2.080 122.288 120.200 0.013 0.000 2.175 69 E HA 0.580 4.929 4.350 -0.000 0.000 0.278 69 E C -0.965 175.653 176.600 0.030 0.000 0.969 69 E CA -0.337 56.075 56.400 0.020 0.000 0.796 69 E CB 2.378 32.090 29.700 0.020 0.000 1.104 69 E HN 0.644 nan 8.360 nan 0.000 0.395 70 V N 0.404 120.335 119.914 0.027 0.000 2.864 70 V HA 0.413 4.533 4.120 -0.000 0.000 0.314 70 V C -0.413 175.657 176.094 -0.041 0.000 1.073 70 V CA -1.025 61.284 62.300 0.015 0.000 0.956 70 V CB 1.879 33.724 31.823 0.036 0.000 1.023 70 V HN 0.654 nan 8.190 nan 0.000 0.435 71 Q N 2.212 121.968 119.800 -0.074 0.000 2.349 71 Q HA 0.330 4.670 4.340 -0.000 0.000 0.254 71 Q C -0.975 174.861 176.000 -0.273 0.000 0.980 71 Q CA -0.292 55.412 55.803 -0.166 0.000 0.924 71 Q CB 1.165 29.838 28.738 -0.110 0.000 1.209 71 Q HN 0.977 nan 8.270 nan 0.000 0.445 72 D N 2.006 122.065 120.400 -0.569 0.000 2.607 72 D HA 0.794 5.434 4.640 -0.000 0.000 0.253 72 D C -0.159 175.640 176.300 -0.835 0.000 1.171 72 D CA 0.748 54.367 54.000 -0.635 0.000 1.084 72 D CB 1.289 41.723 40.800 -0.610 0.000 1.203 72 D HN 0.790 nan 8.370 nan 0.000 0.629 73 G N -0.237 108.198 108.800 -0.607 0.000 2.498 73 G HA2 0.033 3.993 3.960 -0.000 0.000 0.651 73 G HA3 0.033 3.993 3.960 -0.000 0.000 0.651 73 G C -2.503 172.377 174.900 -0.032 0.000 1.284 73 G CA -0.457 44.538 45.100 -0.174 0.000 0.950 73 G HN 0.520 nan 8.290 nan 0.000 0.511 74 P HA 0.425 nan 4.420 nan 0.000 0.274 74 P C -0.309 177.114 177.300 0.205 0.000 1.237 74 P CA 0.294 63.461 63.100 0.111 0.000 0.793 74 P CB 1.006 32.745 31.700 0.066 0.000 0.977 75 D N 0.578 121.124 120.400 0.244 0.000 2.475 75 D HA 0.042 4.682 4.640 -0.000 0.000 0.286 75 D C 1.102 177.450 176.300 0.080 0.000 1.205 75 D CA -0.090 54.011 54.000 0.169 0.000 1.092 75 D CB -0.328 40.520 40.800 0.080 0.000 1.147 75 D HN 0.165 nan 8.370 nan 0.000 0.575 76 E N -0.625 119.594 120.200 0.032 0.000 2.038 76 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 76 E C 1.332 177.947 176.600 0.026 0.000 1.000 76 E CA 1.304 57.716 56.400 0.020 0.000 0.803 76 E CB -0.422 29.278 29.700 0.000 0.000 0.750 76 E HN 0.359 nan 8.360 nan 0.000 0.448 77 N N -0.022 118.694 118.700 0.027 0.000 2.515 77 N HA 0.038 4.778 4.740 -0.000 0.000 0.191 77 N C 0.637 176.170 175.510 0.038 0.000 1.182 77 N CA 0.936 54.002 53.050 0.027 0.000 0.879 77 N CB 0.736 39.236 38.487 0.023 0.000 0.984 77 N HN 0.305 nan 8.380 nan 0.000 0.453 78 G N 0.681 109.511 108.800 0.050 0.000 2.153 78 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.252 78 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.252 78 G C -0.174 174.764 174.900 0.063 0.000 0.994 78 G CA -0.062 45.069 45.100 0.052 0.000 0.698 78 G HN 0.250 nan 8.290 nan 0.000 0.521 79 E N -0.311 119.942 120.200 0.088 0.000 2.313 79 E HA 0.562 4.912 4.350 -0.000 0.000 0.272 79 E C 1.162 177.860 176.600 0.164 0.000 1.038 79 E CA -0.501 55.962 56.400 0.105 0.000 0.863 79 E CB 1.326 31.087 29.700 0.102 0.000 1.060 79 E HN 0.385 nan 8.360 nan 0.000 0.402 80 L N 2.225 123.512 121.223 0.107 0.000 2.479 80 L HA 0.443 4.783 4.340 -0.000 0.000 0.249 80 L C 0.110 177.081 176.870 0.168 0.000 1.178 80 L CA -0.365 54.501 54.840 0.043 0.000 0.811 80 L CB 0.227 42.270 42.059 -0.027 0.000 1.187 80 L HN 0.515 nan 8.230 nan 0.000 0.480 81 F N -1.896 118.059 119.950 0.009 0.000 2.842 81 F HA 0.544 5.071 4.527 -0.000 0.000 0.319 81 F C -1.348 174.458 175.800 0.010 0.000 1.159 81 F CA -1.471 56.534 58.000 0.008 0.000 0.902 81 F CB 0.715 39.719 39.000 0.007 0.000 1.311 81 F HN 0.048 nan 8.300 nan 0.000 0.453 82 M N 2.224 121.990 119.600 0.276 0.000 2.471 82 M HA 0.696 5.176 4.480 -0.000 0.000 0.309 82 M C -0.361 176.123 176.300 0.307 0.000 1.186 82 M CA -0.423 54.972 55.300 0.158 0.000 1.008 82 M CB 1.660 34.322 32.600 0.103 0.000 1.551 82 M HN 0.919 nan 8.290 nan 0.000 0.477 83 R N 0.378 120.977 120.500 0.165 0.000 2.690 83 R HA 0.691 5.031 4.340 -0.000 0.000 0.269 83 R C -3.246 173.102 176.300 0.081 0.000 1.037 83 R CA -1.442 54.760 56.100 0.171 0.000 0.877 83 R CB 1.334 31.783 30.300 0.248 0.000 1.255 83 R HN 0.332 nan 8.270 nan 0.000 0.467 84 P HA 0.142 nan 4.420 nan 0.000 0.277 84 P C -0.042 177.261 177.300 0.005 0.000 1.240 84 P CA -0.034 63.076 63.100 0.017 0.000 0.798 84 P CB 1.028 32.731 31.700 0.005 0.000 0.979 85 G N 2.227 111.006 108.800 -0.036 0.000 2.594 85 G HA2 0.250 4.210 3.960 -0.000 0.000 0.243 85 G HA3 0.250 4.210 3.960 -0.000 0.000 0.243 85 G C -0.418 174.444 174.900 -0.065 0.000 1.229 85 G CA -0.397 44.669 45.100 -0.056 0.000 0.843 85 G HN 0.447 nan 8.290 nan 0.000 0.578 86 K N 0.264 120.654 120.400 -0.016 0.000 2.340 86 K HA 0.321 4.641 4.320 -0.000 0.000 0.244 86 K C 1.486 178.112 176.600 0.043 0.000 0.973 86 K CA -0.859 55.432 56.287 0.007 0.000 0.828 86 K CB 2.505 35.032 32.500 0.044 0.000 1.226 86 K HN 0.444 nan 8.250 nan 0.000 0.437 87 I N -1.544 119.057 120.570 0.051 0.000 2.567 87 I HA -0.222 3.948 4.170 -0.000 0.000 0.257 87 I C 1.618 177.809 176.117 0.123 0.000 1.184 87 I CA 1.426 62.796 61.300 0.117 0.000 1.451 87 I CB -0.440 37.604 38.000 0.073 0.000 1.089 87 I HN 0.479 nan 8.210 nan 0.000 0.441 88 S N -0.423 115.334 115.700 0.094 0.000 2.555 88 S HA 0.028 4.498 4.470 -0.000 0.000 0.230 88 S C 0.504 175.191 174.600 0.145 0.000 0.978 88 S CA -0.064 58.188 58.200 0.087 0.000 0.934 88 S CB -0.665 62.587 63.200 0.086 0.000 0.766 88 S HN 0.416 nan 8.310 nan 0.000 0.533 89 D N 1.062 121.588 120.400 0.210 0.000 2.264 89 D HA 0.353 4.992 4.640 -0.000 0.000 0.249 89 D C -0.654 175.814 176.300 0.279 0.000 1.070 89 D CA -0.220 53.965 54.000 0.309 0.000 0.912 89 D CB 0.542 41.534 40.800 0.319 0.000 1.193 89 D HN 0.186 nan 8.370 nan 0.000 0.427 90 Y N 0.531 120.876 120.300 0.076 0.000 2.307 90 Y HA 0.175 4.725 4.550 -0.000 0.000 0.324 90 Y C 0.834 176.766 175.900 0.054 0.000 1.238 90 Y CA -0.722 57.325 58.100 -0.088 0.000 1.280 90 Y CB 0.335 38.715 38.460 -0.134 0.000 1.248 90 Y HN 0.180 nan 8.280 nan 0.000 0.508 91 F N 2.457 122.358 119.950 -0.082 0.000 2.642 91 F HA 0.025 4.552 4.527 -0.000 0.000 0.371 91 F C -1.721 174.167 175.800 0.147 0.000 1.120 91 F CA -2.357 55.610 58.000 -0.055 0.000 1.331 91 F CB -0.850 38.155 39.000 0.008 0.000 1.044 91 F HN 0.263 nan 8.300 nan 0.000 0.594 92 P HA 0.122 nan 4.420 nan 0.000 0.271 92 P C -0.709 176.708 177.300 0.195 0.000 1.216 92 P CA -0.284 62.968 63.100 0.253 0.000 0.776 92 P CB 0.515 32.341 31.700 0.210 0.000 0.881 93 K N 4.133 124.614 120.400 0.135 0.000 2.205 93 K HA 0.214 4.534 4.320 -0.000 0.000 0.279 93 K C -1.620 174.998 176.600 0.030 0.000 1.027 93 K CA -1.268 55.088 56.287 0.114 0.000 0.932 93 K CB 0.393 32.953 32.500 0.099 0.000 1.032 93 K HN 0.317 nan 8.250 nan 0.000 0.466 94 P HA -0.005 nan 4.420 nan 0.000 0.226 94 P C -0.901 176.064 177.300 -0.559 0.000 1.161 94 P CA 0.863 63.773 63.100 -0.315 0.000 0.804 94 P CB 0.331 31.802 31.700 -0.382 0.000 0.829 95 Y N -2.742 117.568 120.300 0.016 0.000 2.576 95 Y HA 0.358 4.908 4.550 -0.000 0.000 0.346 95 Y C -1.623 174.285 175.900 0.013 0.000 1.018 95 Y CA -2.454 55.652 58.100 0.009 0.000 1.050 95 Y CB 0.028 38.489 38.460 0.001 0.000 1.280 95 Y HN -0.282 nan 8.280 nan 0.000 0.474 96 P HA -0.015 nan 4.420 nan 0.000 0.219 96 P C -1.045 176.305 177.300 0.084 0.000 1.150 96 P CA 1.240 64.395 63.100 0.092 0.000 0.814 96 P CB 0.294 32.035 31.700 0.068 0.000 0.787 97 N N -5.111 113.647 118.700 0.097 0.000 3.043 97 N HA 0.118 4.858 4.740 -0.000 0.000 0.243 97 N C -2.679 172.849 175.510 0.029 0.000 1.347 97 N CA -1.795 51.289 53.050 0.057 0.000 0.896 97 N CB -0.177 38.331 38.487 0.035 0.000 1.501 97 N HN -0.302 nan 8.380 nan 0.000 0.504 98 P HA -0.254 nan 4.420 nan 0.000 0.216 98 P C 0.466 177.726 177.300 -0.066 0.000 1.157 98 P CA 1.786 64.860 63.100 -0.044 0.000 0.880 98 P CB 0.279 31.969 31.700 -0.017 0.000 0.791 99 E N 0.496 120.679 120.200 -0.028 0.000 2.086 99 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 99 E C 2.357 178.937 176.600 -0.033 0.000 1.012 99 E CA 2.091 58.477 56.400 -0.024 0.000 0.812 99 E CB -1.394 28.304 29.700 -0.002 0.000 0.743 99 E HN 0.316 nan 8.360 nan 0.000 0.453 100 A N 0.775 123.590 122.820 -0.009 0.000 1.873 100 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 100 A C 2.383 179.928 177.584 -0.065 0.000 1.186 100 A CA 1.864 53.919 52.037 0.030 0.000 0.616 100 A CB -0.914 18.156 19.000 0.117 0.000 0.823 100 A HN 0.287 nan 8.150 nan 0.000 0.442 101 A N -0.017 122.631 122.820 -0.288 0.000 1.883 101 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 101 A C 2.255 179.478 177.584 -0.601 0.000 1.186 101 A CA 1.713 53.126 52.037 -1.040 0.000 0.624 101 A CB -0.503 17.967 19.000 -0.882 0.000 0.822 101 A HN 0.556 nan 8.150 nan 0.000 0.444 102 R N -0.625 119.699 120.500 -0.294 0.000 2.073 102 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 102 R C 2.514 178.744 176.300 -0.117 0.000 1.134 102 R CA 1.209 57.206 56.100 -0.171 0.000 0.952 102 R CB -0.574 29.669 30.300 -0.094 0.000 0.850 102 R HN 0.512 nan 8.270 nan 0.000 0.433 103 A N 1.257 124.027 122.820 -0.083 0.000 1.958 103 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 103 A C 2.124 179.702 177.584 -0.011 0.000 1.178 103 A CA 2.021 54.041 52.037 -0.028 0.000 0.642 103 A CB -0.556 18.445 19.000 0.000 0.000 0.816 103 A HN 0.434 nan 8.150 nan 0.000 0.453 104 A N -1.902 120.911 122.820 -0.013 0.000 2.337 104 A HA 0.244 4.564 4.320 -0.000 0.000 0.227 104 A C 1.060 178.652 177.584 0.015 0.000 1.259 104 A CA 0.271 52.340 52.037 0.053 0.000 0.870 104 A CB -0.129 19.008 19.000 0.229 0.000 0.927 104 A HN 0.491 nan 8.150 nan 0.000 0.497 105 N N 0.503 119.172 118.700 -0.052 0.000 2.167 105 N HA 0.030 4.770 4.740 -0.000 0.000 0.234 105 N C -0.886 174.601 175.510 -0.039 0.000 1.312 105 N CA -0.106 52.912 53.050 -0.053 0.000 0.861 105 N CB 0.494 38.911 38.487 -0.116 0.000 1.217 105 N HN 0.336 nan 8.380 nan 0.000 0.504 106 N N 0.456 119.142 118.700 -0.024 0.000 2.862 106 N HA -0.136 4.604 4.740 -0.000 0.000 0.246 106 N C 0.807 176.308 175.510 -0.014 0.000 1.101 106 N CA 0.874 53.919 53.050 -0.008 0.000 0.679 106 N CB -1.535 36.958 38.487 0.009 0.000 0.986 106 N HN 0.493 nan 8.380 nan 0.000 0.557 107 G N -1.440 107.343 108.800 -0.029 0.000 2.189 107 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.267 107 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.267 107 G C 0.351 175.233 174.900 -0.031 0.000 0.975 107 G CA 1.180 46.264 45.100 -0.026 0.000 0.644 107 G HN 1.285 nan 8.290 nan 0.000 0.537 108 A N -0.462 122.333 122.820 -0.042 0.000 2.340 108 A HA 0.737 5.057 4.320 -0.000 0.000 0.268 108 A C -0.037 177.500 177.584 -0.078 0.000 1.100 108 A CA 0.066 52.079 52.037 -0.041 0.000 0.803 108 A CB 1.067 20.040 19.000 -0.046 0.000 1.043 108 A HN 1.371 nan 8.150 nan 0.000 0.488 109 L N 4.572 125.766 121.223 -0.047 0.000 2.337 109 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 109 L C -2.228 174.620 176.870 -0.037 0.000 1.018 109 L CA -2.018 52.780 54.840 -0.070 0.000 0.876 109 L CB 1.402 43.445 42.059 -0.027 0.000 1.236 109 L HN 0.462 nan 8.230 nan 0.000 0.436 110 P HA 0.190 nan 4.420 nan 0.000 0.268 110 P C -2.593 174.733 177.300 0.045 0.000 1.282 110 P CA -0.955 62.069 63.100 -0.127 0.000 0.880 110 P CB -0.086 31.287 31.700 -0.545 0.000 0.971 111 P HA -0.023 nan 4.420 nan 0.000 0.268 111 P C 0.021 177.523 177.300 0.337 0.000 1.208 111 P CA 0.126 63.368 63.100 0.237 0.000 0.777 111 P CB 0.911 32.741 31.700 0.217 0.000 0.875 112 D N 1.571 122.123 120.400 0.254 0.000 2.424 112 D HA 0.004 4.643 4.640 -0.000 0.000 0.244 112 D C 0.838 177.274 176.300 0.226 0.000 1.134 112 D CA -0.045 54.113 54.000 0.264 0.000 0.881 112 D CB 0.685 41.623 40.800 0.231 0.000 1.191 112 D HN 0.281 nan 8.370 nan 0.000 0.445 113 L N 2.898 124.239 121.223 0.197 0.000 2.592 113 L HA -0.025 4.315 4.340 -0.000 0.000 0.227 113 L C 2.432 179.282 176.870 -0.032 0.000 1.127 113 L CA -0.257 54.629 54.840 0.076 0.000 0.884 113 L CB -0.107 41.983 42.059 0.051 0.000 1.065 113 L HN 0.327 nan 8.230 nan 0.000 0.457 114 S N -0.001 115.683 115.700 -0.027 0.000 2.368 114 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 114 S C 1.212 175.521 174.600 -0.485 0.000 1.044 114 S CA 1.809 59.864 58.200 -0.241 0.000 1.062 114 S CB -0.252 62.907 63.200 -0.068 0.000 0.931 114 S HN 0.475 nan 8.310 nan 0.000 0.440 115 Y N -0.443 119.810 120.300 -0.077 0.000 2.681 115 Y HA 0.375 4.925 4.550 -0.000 0.000 0.267 115 Y C 1.353 177.206 175.900 -0.078 0.000 1.166 115 Y CA -0.663 57.362 58.100 -0.124 0.000 1.209 115 Y CB 0.076 38.435 38.460 -0.167 0.000 1.161 115 Y HN 0.123 nan 8.280 nan 0.000 0.534 116 I N 0.505 121.104 120.570 0.048 0.000 2.151 116 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 116 I C 2.323 178.469 176.117 0.048 0.000 1.080 116 I CA 1.778 63.114 61.300 0.061 0.000 1.339 116 I CB -0.465 37.568 38.000 0.056 0.000 1.039 116 I HN 0.168 nan 8.210 nan 0.000 0.409 117 V N -0.827 119.090 119.914 0.004 0.000 2.568 117 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 117 V C 1.791 177.877 176.094 -0.014 0.000 1.072 117 V CA 2.174 64.470 62.300 -0.006 0.000 1.084 117 V CB -1.305 30.471 31.823 -0.078 0.000 0.676 117 V HN 0.471 nan 8.190 nan 0.000 0.469 118 N N 0.378 119.070 118.700 -0.013 0.000 2.236 118 N HA 0.347 5.087 4.740 -0.000 0.000 0.196 118 N C 1.477 176.945 175.510 -0.070 0.000 1.114 118 N CA 0.976 54.000 53.050 -0.044 0.000 0.859 118 N CB 0.955 39.423 38.487 -0.032 0.000 0.982 118 N HN 0.621 nan 8.380 nan 0.000 0.493 119 A N 0.163 122.964 122.820 -0.031 0.000 2.220 119 A HA 0.198 4.518 4.320 -0.000 0.000 0.211 119 A C 0.755 178.300 177.584 -0.064 0.000 1.176 119 A CA 0.373 52.385 52.037 -0.041 0.000 0.834 119 A CB 0.466 19.478 19.000 0.020 0.000 0.868 119 A HN -0.075 nan 8.150 nan 0.000 0.488 120 R N 0.288 120.752 120.500 -0.060 0.000 2.562 120 R HA 0.362 4.702 4.340 -0.000 0.000 0.298 120 R C -1.448 174.760 176.300 -0.154 0.000 0.961 120 R CA -0.652 55.379 56.100 -0.116 0.000 0.881 120 R CB 0.626 30.882 30.300 -0.073 0.000 1.159 120 R HN 0.404 nan 8.270 nan 0.000 0.450 121 H N 0.063 119.009 119.070 -0.207 0.000 3.046 121 H HA 0.204 4.760 4.556 -0.000 0.000 0.303 121 H C 1.393 176.650 175.328 -0.117 0.000 1.002 121 H CA 2.221 58.185 56.048 -0.140 0.000 1.460 121 H CB 0.566 30.245 29.762 -0.137 0.000 1.493 121 H HN 0.966 nan 8.280 nan 0.000 0.559 122 G N 1.690 110.546 108.800 0.093 0.000 2.352 122 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.204 122 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.204 122 G C 0.907 175.920 174.900 0.188 0.000 1.004 122 G CA 0.116 45.324 45.100 0.180 0.000 0.648 122 G HN 1.269 nan 8.290 nan 0.000 0.491 123 G N 1.287 110.166 108.800 0.132 0.000 2.582 123 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.288 123 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.288 123 G C 1.168 176.134 174.900 0.111 0.000 1.247 123 G CA 1.638 46.785 45.100 0.079 0.000 0.972 123 G HN 1.607 nan 8.290 nan 0.000 0.557 124 E N 0.429 120.583 120.200 -0.076 0.000 2.118 124 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 124 E C 1.708 178.431 176.600 0.206 0.000 0.992 124 E CA 1.958 58.259 56.400 -0.165 0.000 0.804 124 E CB -0.504 28.662 29.700 -0.891 0.000 0.741 124 E HN 0.552 nan 8.360 nan 0.000 0.458 125 D N 0.167 120.788 120.400 0.367 0.000 2.221 125 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 125 D C 1.687 178.227 176.300 0.401 0.000 0.982 125 D CA 1.014 55.371 54.000 0.595 0.000 0.857 125 D CB -0.314 40.838 40.800 0.586 0.000 0.934 125 D HN 0.355 nan 8.370 nan 0.000 0.475 126 Y N 0.925 121.344 120.300 0.199 0.000 2.201 126 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 126 Y C 2.160 178.118 175.900 0.098 0.000 1.119 126 Y CA 0.814 58.988 58.100 0.124 0.000 1.127 126 Y CB -0.510 38.025 38.460 0.125 0.000 1.019 126 Y HN -0.238 nan 8.280 nan 0.000 0.514 127 V N 0.739 120.598 119.914 -0.093 0.000 2.392 127 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 127 V C 2.206 178.222 176.094 -0.130 0.000 1.059 127 V CA 2.198 64.380 62.300 -0.197 0.000 1.051 127 V CB -1.042 30.799 31.823 0.031 0.000 0.658 127 V HN 0.517 nan 8.190 nan 0.000 0.455 128 F N 1.239 121.111 119.950 -0.130 0.000 2.039 128 F HA -0.175 4.352 4.527 -0.000 0.000 0.294 128 F C 2.693 178.336 175.800 -0.261 0.000 1.130 128 F CA 2.027 59.930 58.000 -0.160 0.000 1.189 128 F CB -0.536 38.336 39.000 -0.212 0.000 0.983 128 F HN 0.065 nan 8.300 nan 0.000 0.471 129 S N 0.772 116.353 115.700 -0.198 0.000 2.407 129 S HA -0.252 4.218 4.470 -0.000 0.000 0.235 129 S C 1.898 176.254 174.600 -0.407 0.000 1.036 129 S CA 1.590 59.523 58.200 -0.444 0.000 1.013 129 S CB -0.778 61.834 63.200 -0.980 0.000 0.820 129 S HN 0.429 nan 8.310 nan 0.000 0.476 130 L N 1.449 122.426 121.223 -0.410 0.000 2.005 130 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 130 L C 2.022 178.736 176.870 -0.260 0.000 1.072 130 L CA 1.496 56.151 54.840 -0.309 0.000 0.744 130 L CB -0.442 41.344 42.059 -0.455 0.000 0.895 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 L N -0.667 120.417 121.223 -0.231 0.000 1.970 131 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 131 L C 1.213 178.039 176.870 -0.074 0.000 1.071 131 L CA 1.744 56.523 54.840 -0.102 0.000 0.751 131 L CB -1.284 40.675 42.059 -0.165 0.000 0.889 131 L HN 0.457 nan 8.230 nan 0.000 0.432 132 T N -1.897 112.475 114.554 -0.302 0.000 3.766 132 T HA 0.461 4.811 4.350 -0.000 0.000 0.327 132 T C 0.535 175.203 174.700 -0.053 0.000 1.595 132 T CA 0.086 62.055 62.100 -0.219 0.000 1.204 132 T CB 0.328 68.901 68.868 -0.492 0.000 1.245 132 T HN 0.436 nan 8.240 nan 0.000 0.875 133 G N 0.794 109.639 108.800 0.076 0.000 4.260 133 G HA2 0.147 4.107 3.960 -0.000 0.000 0.204 133 G HA3 0.147 4.107 3.960 -0.000 0.000 0.204 133 G C -0.337 174.651 174.900 0.146 0.000 0.952 133 G CA -0.642 44.558 45.100 0.166 0.000 0.815 133 G HN 0.530 nan 8.290 nan 0.000 0.465 134 Y N 1.115 121.477 120.300 0.104 0.000 2.480 134 Y HA 0.415 4.965 4.550 -0.000 0.000 0.338 134 Y C 1.334 177.316 175.900 0.137 0.000 1.220 134 Y CA 0.334 58.506 58.100 0.120 0.000 1.430 134 Y CB 0.774 39.297 38.460 0.105 0.000 1.311 134 Y HN 0.477 nan 8.280 nan 0.000 0.575 135 C N -0.522 118.989 119.300 0.351 0.000 3.272 135 C HA 0.429 4.888 4.460 -0.000 0.000 0.363 135 C C -1.337 173.791 174.990 0.231 0.000 1.514 135 C CA -1.347 57.817 59.018 0.244 0.000 1.185 135 C CB 1.225 29.078 27.740 0.187 0.000 1.716 135 C HN 0.708 nan 8.230 nan 0.000 0.440 136 D N 2.848 123.293 120.400 0.075 0.000 2.304 136 D HA 0.418 5.057 4.640 -0.000 0.000 0.247 136 D C -2.244 173.856 176.300 -0.333 0.000 1.089 136 D CA -0.133 53.832 54.000 -0.058 0.000 0.910 136 D CB 1.256 42.022 40.800 -0.056 0.000 1.199 136 D HN 0.548 nan 8.370 nan 0.000 0.426 137 P HA 0.148 nan 4.420 nan 0.000 0.276 137 P C -2.253 174.766 177.300 -0.469 0.000 1.235 137 P CA -0.941 61.550 63.100 -1.015 0.000 0.772 137 P CB 0.348 31.642 31.700 -0.677 0.000 0.871 138 P HA 0.091 nan 4.420 nan 0.000 0.275 138 P C -0.267 176.957 177.300 -0.125 0.000 1.270 138 P CA -0.335 62.659 63.100 -0.176 0.000 0.791 138 P CB 0.346 31.980 31.700 -0.110 0.000 1.089 139 A N -0.600 122.175 122.820 -0.075 0.000 2.565 139 A HA 0.380 4.700 4.320 -0.000 0.000 0.237 139 A C 1.463 179.024 177.584 -0.039 0.000 1.053 139 A CA 0.842 52.849 52.037 -0.051 0.000 0.755 139 A CB -1.530 17.450 19.000 -0.034 0.000 0.980 139 A HN 0.953 nan 8.150 nan 0.000 0.506 140 G N 0.824 109.605 108.800 -0.030 0.000 2.253 140 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.251 140 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.251 140 G C 0.222 175.118 174.900 -0.006 0.000 0.998 140 G CA 0.205 45.297 45.100 -0.014 0.000 0.621 140 G HN 1.564 nan 8.290 nan 0.000 0.524 141 V N 2.178 122.079 119.914 -0.022 0.000 2.383 141 V HA 0.575 4.695 4.120 -0.000 0.000 0.275 141 V C 0.665 176.759 176.094 0.001 0.000 1.036 141 V CA -0.235 62.068 62.300 0.005 0.000 0.889 141 V CB 1.488 33.314 31.823 0.006 0.000 0.985 141 V HN 1.016 nan 8.190 nan 0.000 0.459 142 V N 3.754 123.693 119.914 0.040 0.000 2.357 142 V HA 0.586 4.706 4.120 -0.000 0.000 0.284 142 V C -0.207 175.938 176.094 0.085 0.000 1.018 142 V CA -0.722 61.604 62.300 0.043 0.000 0.841 142 V CB 1.344 33.185 31.823 0.031 0.000 0.991 142 V HN 0.443 nan 8.190 nan 0.000 0.437 143 V N 6.757 126.733 119.914 0.102 0.000 2.389 143 V HA 0.322 4.442 4.120 -0.000 0.000 0.264 143 V C 1.061 177.211 176.094 0.094 0.000 1.049 143 V CA -0.450 61.934 62.300 0.141 0.000 0.932 143 V CB 0.540 32.478 31.823 0.191 0.000 1.011 143 V HN 1.151 nan 8.190 nan 0.000 0.475 144 R N 3.798 124.351 120.500 0.089 0.000 2.698 144 R HA 0.069 4.409 4.340 -0.000 0.000 0.266 144 R C 0.326 176.666 176.300 0.066 0.000 1.026 144 R CA -0.252 55.889 56.100 0.067 0.000 1.102 144 R CB 0.674 31.012 30.300 0.064 0.000 0.978 144 R HN 0.778 nan 8.270 nan 0.000 0.436 145 E N 1.274 121.502 120.200 0.047 0.000 2.568 145 E HA -0.038 4.312 4.350 -0.000 0.000 0.262 145 E C 0.682 177.318 176.600 0.060 0.000 0.961 145 E CA 1.465 57.889 56.400 0.040 0.000 0.945 145 E CB 0.130 29.846 29.700 0.027 0.000 0.924 145 E HN 0.841 nan 8.360 nan 0.000 0.467 146 G N 3.542 112.386 108.800 0.073 0.000 2.284 146 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.230 146 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.230 146 G C 0.150 175.184 174.900 0.223 0.000 1.021 146 G CA 0.163 45.334 45.100 0.118 0.000 0.619 146 G HN 0.472 nan 8.290 nan 0.000 0.510 147 L N 1.224 122.572 121.223 0.210 0.000 2.399 147 L HA 0.633 4.973 4.340 -0.000 0.000 0.265 147 L C 0.475 177.609 176.870 0.440 0.000 1.089 147 L CA -0.996 54.009 54.840 0.275 0.000 0.802 147 L CB 1.134 43.285 42.059 0.152 0.000 1.180 147 L HN 0.265 nan 8.230 nan 0.000 0.454 148 H N 0.290 119.413 119.070 0.089 0.000 2.572 148 H HA 0.213 4.769 4.556 -0.000 0.000 0.359 148 H C -1.361 174.102 175.328 0.225 0.000 1.134 148 H CA -0.817 55.330 56.048 0.164 0.000 1.187 148 H CB 2.208 32.067 29.762 0.162 0.000 1.597 148 H HN 0.428 nan 8.280 nan 0.000 0.524 149 Y N 2.922 123.377 120.300 0.258 0.000 2.442 149 Y HA 0.037 4.587 4.550 -0.000 0.000 0.330 149 Y C -0.052 175.959 175.900 0.184 0.000 1.129 149 Y CA 0.289 58.498 58.100 0.180 0.000 1.365 149 Y CB 0.404 38.934 38.460 0.116 0.000 1.233 149 Y HN 0.590 nan 8.280 nan 0.000 0.529 150 N N 7.681 126.143 118.700 -0.398 0.000 2.542 150 N HA 0.198 4.938 4.740 -0.000 0.000 0.288 150 N C -2.574 172.646 175.510 -0.483 0.000 1.115 150 N CA -1.616 51.215 53.050 -0.365 0.000 0.924 150 N CB 2.482 40.649 38.487 -0.534 0.000 1.526 150 N HN 0.309 nan 8.380 nan 0.000 0.515 151 P HA -0.052 nan 4.420 nan 0.000 0.220 151 P C 0.882 178.042 177.300 -0.233 0.000 1.152 151 P CA 0.931 63.832 63.100 -0.330 0.000 0.812 151 P CB 0.238 31.806 31.700 -0.220 0.000 0.792 152 Y N -1.013 119.281 120.300 -0.010 0.000 2.639 152 Y HA 0.074 4.624 4.550 -0.000 0.000 0.297 152 Y C 1.168 177.198 175.900 0.216 0.000 1.151 152 Y CA 0.245 58.400 58.100 0.091 0.000 1.335 152 Y CB -0.945 37.543 38.460 0.046 0.000 0.994 152 Y HN -0.105 nan 8.280 nan 0.000 0.548 153 F N 3.642 123.637 119.950 0.076 0.000 2.415 153 F HA 0.463 4.990 4.527 -0.000 0.000 0.348 153 F C -2.378 173.433 175.800 0.017 0.000 1.119 153 F CA -3.665 54.391 58.000 0.094 0.000 1.069 153 F CB 0.947 39.941 39.000 -0.010 0.000 1.124 153 F HN -0.241 nan 8.300 nan 0.000 0.472 154 P HA 0.132 nan 4.420 nan 0.000 0.264 154 P C 0.487 177.605 177.300 -0.303 0.000 1.193 154 P CA 1.304 64.168 63.100 -0.395 0.000 0.763 154 P CB 0.867 32.311 31.700 -0.427 0.000 0.810 155 G N 3.086 111.834 108.800 -0.087 0.000 2.225 155 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 155 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 155 G C 0.728 175.679 174.900 0.085 0.000 0.988 155 G CA 0.582 45.701 45.100 0.030 0.000 0.625 155 G HN 0.436 nan 8.290 nan 0.000 0.527 156 Q N -2.162 117.673 119.800 0.058 0.000 2.139 156 Q HA -0.240 4.100 4.340 -0.000 0.000 0.176 156 Q C 1.069 176.969 176.000 -0.167 0.000 0.622 156 Q CA 2.751 58.446 55.803 -0.181 0.000 1.479 156 Q CB -2.004 26.484 28.738 -0.416 0.000 1.676 156 Q HN 2.246 nan 8.270 nan 0.000 0.778 157 A N 0.310 123.196 122.820 0.110 0.000 2.322 157 A HA 0.654 4.974 4.320 -0.000 0.000 0.327 157 A C -0.312 177.285 177.584 0.020 0.000 1.394 157 A CA -0.467 51.630 52.037 0.100 0.000 0.921 157 A CB 0.343 19.431 19.000 0.148 0.000 1.153 157 A HN 0.350 nan 8.150 nan 0.000 0.523 158 I N 1.940 122.368 120.570 -0.237 0.000 2.664 158 I HA 0.571 4.741 4.170 -0.000 0.000 0.308 158 I C 1.162 177.116 176.117 -0.272 0.000 0.984 158 I CA -0.409 60.490 61.300 -0.669 0.000 1.213 158 I CB 1.994 39.460 38.000 -0.889 0.000 1.379 158 I HN 0.549 nan 8.210 nan 0.000 0.501 159 G N 5.932 114.567 108.800 -0.274 0.000 3.189 159 G HA2 0.140 4.100 3.960 -0.000 0.000 0.225 159 G HA3 0.140 4.100 3.960 -0.000 0.000 0.225 159 G C 0.204 174.966 174.900 -0.231 0.000 1.159 159 G CA -0.276 44.727 45.100 -0.162 0.000 0.763 159 G HN 0.509 nan 8.290 nan 0.000 0.549 160 M N 1.782 121.233 119.600 -0.249 0.000 2.268 160 M HA 0.722 5.202 4.480 -0.000 0.000 0.344 160 M C -0.172 175.898 176.300 -0.384 0.000 1.106 160 M CA -0.699 54.481 55.300 -0.200 0.000 1.010 160 M CB 1.694 34.292 32.600 -0.003 0.000 1.649 160 M HN 0.008 nan 8.290 nan 0.000 0.443 161 A N 6.220 128.755 122.820 -0.476 0.000 2.363 161 A HA 0.554 4.874 4.320 -0.000 0.000 0.270 161 A C -2.464 174.898 177.584 -0.370 0.000 1.121 161 A CA -1.459 50.297 52.037 -0.468 0.000 0.800 161 A CB -0.561 18.385 19.000 -0.090 0.000 1.052 161 A HN 0.643 nan 8.150 nan 0.000 0.493 162 P HA -0.055 nan 4.420 nan 0.000 0.238 162 P C -1.659 175.549 177.300 -0.155 0.000 1.090 162 P CA -0.298 62.452 63.100 -0.584 0.000 0.944 162 P CB 0.051 31.437 31.700 -0.522 0.000 0.881 163 P HA -0.092 nan 4.420 nan 0.000 0.222 163 P C 0.415 177.635 177.300 -0.133 0.000 1.147 163 P CA 1.286 64.355 63.100 -0.052 0.000 0.790 163 P CB 0.147 31.847 31.700 -0.000 0.000 0.780 164 I N -2.537 117.961 120.570 -0.120 0.000 2.689 164 I HA 0.650 4.820 4.170 -0.000 0.000 0.299 164 I C -1.169 174.869 176.117 -0.131 0.000 1.059 164 I CA -1.772 59.386 61.300 -0.236 0.000 1.055 164 I CB 2.163 40.071 38.000 -0.154 0.000 1.243 164 I HN -0.176 nan 8.210 nan 0.000 0.425 165 Y N 1.327 121.600 120.300 -0.046 0.000 2.521 165 Y HA 0.465 5.015 4.550 -0.000 0.000 0.332 165 Y C -0.695 175.177 175.900 -0.048 0.000 1.121 165 Y CA -1.396 56.679 58.100 -0.041 0.000 1.037 165 Y CB 0.447 38.881 38.460 -0.043 0.000 1.330 165 Y HN 0.574 nan 8.280 nan 0.000 0.452 166 N N 3.267 122.058 118.700 0.152 0.000 2.073 166 N HA -0.162 4.578 4.740 -0.000 0.000 0.276 166 N C 0.127 175.690 175.510 0.089 0.000 1.253 166 N CA 1.916 55.012 53.050 0.077 0.000 0.815 166 N CB 0.203 38.733 38.487 0.071 0.000 1.051 166 N HN 1.041 nan 8.380 nan 0.000 0.477 167 E N -0.563 119.626 120.200 -0.018 0.000 3.146 167 E HA -0.284 4.065 4.350 -0.000 0.000 0.277 167 E C 0.937 177.510 176.600 -0.044 0.000 1.003 167 E CA 0.377 56.752 56.400 -0.041 0.000 0.861 167 E CB -1.168 28.537 29.700 0.008 0.000 1.436 167 E HN 0.661 nan 8.360 nan 0.000 0.455 168 I N 0.576 121.067 120.570 -0.132 0.000 2.761 168 I HA -0.148 4.022 4.170 -0.000 0.000 0.266 168 I C 0.959 176.951 176.117 -0.210 0.000 1.239 168 I CA 1.315 62.435 61.300 -0.300 0.000 1.451 168 I CB 0.088 37.557 38.000 -0.885 0.000 1.096 168 I HN 0.288 nan 8.210 nan 0.000 0.465 169 L N -2.289 118.809 121.223 -0.208 0.000 3.041 169 L HA 0.560 4.899 4.340 -0.000 0.000 0.278 169 L C -1.899 174.829 176.870 -0.236 0.000 1.051 169 L CA -1.011 53.710 54.840 -0.197 0.000 0.957 169 L CB 1.569 43.492 42.059 -0.225 0.000 1.538 169 L HN -0.195 nan 8.230 nan 0.000 0.393 170 E N 0.292 120.372 120.200 -0.200 0.000 2.256 170 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 170 E C -1.967 174.567 176.600 -0.110 0.000 0.877 170 E CA -0.544 55.745 56.400 -0.185 0.000 0.757 170 E CB 2.452 32.104 29.700 -0.080 0.000 1.183 170 E HN 0.486 nan 8.360 nan 0.000 0.418 171 Y N 2.015 122.300 120.300 -0.025 0.000 2.480 171 Y HA -0.023 4.527 4.550 -0.000 0.000 0.341 171 Y C 1.216 177.106 175.900 -0.017 0.000 1.031 171 Y CA -0.652 57.434 58.100 -0.023 0.000 1.295 171 Y CB 0.473 38.923 38.460 -0.016 0.000 1.162 171 Y HN 0.660 nan 8.280 nan 0.000 0.523 172 D N -0.342 120.147 120.400 0.149 0.000 2.403 172 D HA -0.223 4.417 4.640 -0.000 0.000 0.227 172 D C 1.034 177.370 176.300 0.060 0.000 0.995 172 D CA 1.051 55.096 54.000 0.076 0.000 0.928 172 D CB -0.089 40.742 40.800 0.053 0.000 0.887 172 D HN 0.645 nan 8.370 nan 0.000 0.529 173 D N -0.345 120.098 120.400 0.073 0.000 2.354 173 D HA 0.057 4.697 4.640 -0.000 0.000 0.209 173 D C 1.709 178.037 176.300 0.048 0.000 1.015 173 D CA 0.760 54.777 54.000 0.030 0.000 0.867 173 D CB -0.204 40.583 40.800 -0.021 0.000 0.933 173 D HN 0.328 nan 8.370 nan 0.000 0.520 174 G N -0.003 108.850 108.800 0.089 0.000 2.157 174 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.239 174 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.239 174 G C 0.270 175.232 174.900 0.102 0.000 0.982 174 G CA 0.248 45.395 45.100 0.078 0.000 0.650 174 G HN 0.426 nan 8.290 nan 0.000 0.527 175 T N 2.586 117.240 114.554 0.167 0.000 2.870 175 T HA 0.444 4.794 4.350 -0.000 0.000 0.300 175 T C -2.063 172.769 174.700 0.219 0.000 0.989 175 T CA -0.352 61.863 62.100 0.192 0.000 1.139 175 T CB 1.321 70.309 68.868 0.200 0.000 0.920 175 T HN 0.033 nan 8.240 nan 0.000 0.537 176 P HA 0.149 nan 4.420 nan 0.000 0.259 176 P C -0.334 177.009 177.300 0.072 0.000 1.211 176 P CA -0.115 63.031 63.100 0.078 0.000 0.810 176 P CB 0.050 31.787 31.700 0.061 0.000 0.815 177 A N 3.506 126.305 122.820 -0.035 0.000 3.004 177 A HA 0.123 4.443 4.320 -0.000 0.000 0.254 177 A C 1.041 178.577 177.584 -0.081 0.000 1.857 177 A CA 0.004 51.934 52.037 -0.178 0.000 1.460 177 A CB -1.349 17.417 19.000 -0.390 0.000 0.963 177 A HN 0.513 nan 8.150 nan 0.000 0.624 178 T N -2.566 111.992 114.554 0.007 0.000 2.766 178 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 178 T C 1.280 175.992 174.700 0.020 0.000 1.024 178 T CA 0.008 62.122 62.100 0.024 0.000 1.018 178 T CB 0.561 69.461 68.868 0.053 0.000 1.002 178 T HN 0.425 nan 8.240 nan 0.000 0.532 179 M N 1.288 120.904 119.600 0.025 0.000 2.059 179 M HA -0.159 4.321 4.480 -0.000 0.000 0.259 179 M C 2.527 178.848 176.300 0.034 0.000 1.072 179 M CA 2.612 57.918 55.300 0.010 0.000 1.117 179 M CB -0.691 31.919 32.600 0.017 0.000 1.320 179 M HN 0.935 nan 8.290 nan 0.000 0.408 180 S N -0.202 115.536 115.700 0.064 0.000 2.383 180 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 180 S C 1.737 176.475 174.600 0.230 0.000 1.030 180 S CA 1.682 59.969 58.200 0.144 0.000 1.002 180 S CB -0.769 62.556 63.200 0.208 0.000 0.829 180 S HN 0.672 nan 8.310 nan 0.000 0.467 181 Q N 1.253 121.156 119.800 0.172 0.000 2.226 181 Q HA 0.064 4.404 4.340 -0.000 0.000 0.204 181 Q C 1.748 177.908 176.000 0.266 0.000 0.975 181 Q CA 1.611 57.534 55.803 0.200 0.000 0.866 181 Q CB -0.551 28.301 28.738 0.190 0.000 0.915 181 Q HN 0.763 nan 8.270 nan 0.000 0.440 182 I N -0.474 120.222 120.570 0.210 0.000 2.188 182 I HA -0.168 4.002 4.170 -0.000 0.000 0.237 182 I C 2.144 178.392 176.117 0.219 0.000 1.073 182 I CA 0.801 62.231 61.300 0.215 0.000 1.359 182 I CB -0.573 37.451 38.000 0.041 0.000 1.083 182 I HN 0.305 nan 8.210 nan 0.000 0.412 183 A N 0.803 123.723 122.820 0.166 0.000 1.958 183 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 183 A C 2.373 180.265 177.584 0.513 0.000 1.178 183 A CA 2.061 54.214 52.037 0.194 0.000 0.642 183 A CB -0.644 18.244 19.000 -0.187 0.000 0.816 183 A HN 0.333 nan 8.150 nan 0.000 0.453 184 K N -0.293 120.464 120.400 0.594 0.000 1.985 184 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 184 K C 1.457 178.268 176.600 0.352 0.000 1.047 184 K CA 1.955 58.475 56.287 0.389 0.000 0.932 184 K CB -0.565 32.014 32.500 0.131 0.000 0.716 184 K HN 0.411 nan 8.250 nan 0.000 0.439 185 D N 0.820 121.376 120.400 0.260 0.000 2.123 185 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 185 D C 1.904 178.338 176.300 0.224 0.000 0.992 185 D CA 0.916 55.030 54.000 0.190 0.000 0.833 185 D CB -0.331 40.520 40.800 0.084 0.000 0.954 185 D HN 0.078 nan 8.370 nan 0.000 0.455 186 V N 0.266 120.327 119.914 0.244 0.000 2.358 186 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 186 V C 2.430 178.704 176.094 0.299 0.000 1.047 186 V CA 1.475 63.935 62.300 0.265 0.000 1.035 186 V CB -0.322 31.627 31.823 0.210 0.000 0.658 186 V HN 0.273 nan 8.190 nan 0.000 0.452 187 C N -0.328 119.136 119.300 0.273 0.000 2.429 187 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 187 C C 2.813 177.830 174.990 0.046 0.000 1.262 187 C CA 1.839 60.954 59.018 0.161 0.000 1.733 187 C CB -1.417 26.469 27.740 0.243 0.000 2.010 187 C HN 0.658 nan 8.230 nan 0.000 0.483 188 T N 0.597 115.254 114.554 0.171 0.000 2.833 188 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 188 T C 1.422 176.158 174.700 0.060 0.000 1.054 188 T CA 1.584 63.744 62.100 0.099 0.000 1.135 188 T CB -0.365 68.637 68.868 0.224 0.000 0.869 188 T HN 0.578 nan 8.240 nan 0.000 0.466 189 F N 1.776 121.737 119.950 0.018 0.000 2.084 189 F HA 0.059 4.586 4.527 -0.000 0.000 0.296 189 F C 1.884 177.733 175.800 0.082 0.000 1.111 189 F CA 0.991 59.025 58.000 0.057 0.000 1.224 189 F CB -0.592 38.465 39.000 0.096 0.000 0.991 189 F HN 0.028 nan 8.300 nan 0.000 0.471 190 L N 0.182 121.384 121.223 -0.036 0.000 2.129 190 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 190 L C 2.577 179.303 176.870 -0.241 0.000 1.087 190 L CA 1.512 56.241 54.840 -0.186 0.000 0.757 190 L CB -0.776 41.257 42.059 -0.042 0.000 0.896 190 L HN 0.179 nan 8.230 nan 0.000 0.434 191 R N 0.006 120.367 120.500 -0.232 0.000 2.061 191 R HA -0.226 4.114 4.340 -0.000 0.000 0.230 191 R C 2.083 178.228 176.300 -0.259 0.000 1.140 191 R CA 1.792 57.717 56.100 -0.291 0.000 0.940 191 R CB -1.215 28.789 30.300 -0.493 0.000 0.839 191 R HN 0.371 nan 8.270 nan 0.000 0.429 192 W N 1.136 122.178 121.300 -0.429 0.000 2.315 192 W HA -0.220 4.440 4.660 -0.000 0.000 0.323 192 W C 2.072 178.352 176.519 -0.398 0.000 1.233 192 W CA 3.030 60.150 57.345 -0.376 0.000 1.267 192 W CB -0.851 28.405 29.460 -0.339 0.000 1.160 192 W HN 0.271 nan 8.180 nan 0.000 0.474 193 A N 0.632 123.226 122.820 -0.376 0.000 1.958 193 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 193 A C 2.066 179.233 177.584 -0.694 0.000 1.178 193 A CA 3.003 54.639 52.037 -0.668 0.000 0.642 193 A CB -1.567 17.048 19.000 -0.641 0.000 0.816 193 A HN 0.556 nan 8.150 nan 0.000 0.453 194 A N -0.201 122.308 122.820 -0.517 0.000 1.930 194 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 194 A C 1.064 178.457 177.584 -0.318 0.000 1.176 194 A CA 1.196 52.977 52.037 -0.426 0.000 0.632 194 A CB -0.167 18.710 19.000 -0.205 0.000 0.819 194 A HN 0.719 nan 8.150 nan 0.000 0.445 195 E N -1.419 118.579 120.200 -0.337 0.000 3.352 195 E HA 0.315 4.665 4.350 -0.000 0.000 0.254 195 E C -2.521 173.881 176.600 -0.330 0.000 1.229 195 E CA -1.804 54.447 56.400 -0.248 0.000 0.949 195 E CB 0.927 30.570 29.700 -0.095 0.000 1.373 195 E HN 0.068 nan 8.360 nan 0.000 0.392 196 P HA -0.310 nan 4.420 nan 0.000 0.218 196 P C 1.367 178.534 177.300 -0.221 0.000 1.150 196 P CA 1.510 64.174 63.100 -0.727 0.000 0.841 196 P CB 0.167 31.421 31.700 -0.743 0.000 0.784 197 E N -1.016 119.099 120.200 -0.143 0.000 2.274 197 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 197 E C 1.776 178.392 176.600 0.028 0.000 0.996 197 E CA 0.844 57.220 56.400 -0.040 0.000 0.840 197 E CB -1.423 28.243 29.700 -0.057 0.000 0.772 197 E HN 0.393 nan 8.360 nan 0.000 0.491 198 H N 2.262 121.294 119.070 -0.063 0.000 2.237 198 H HA -0.270 4.286 4.556 -0.000 0.000 0.266 198 H C 0.981 176.327 175.328 0.030 0.000 1.136 198 H CA 2.980 59.016 56.048 -0.019 0.000 1.236 198 H CB -0.339 29.412 29.762 -0.018 0.000 1.480 198 H HN 0.208 nan 8.280 nan 0.000 0.570 199 D N 0.151 120.722 120.400 0.286 0.000 2.120 199 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 199 D C 2.506 178.846 176.300 0.067 0.000 0.994 199 D CA 1.695 55.824 54.000 0.215 0.000 0.838 199 D CB -0.736 40.239 40.800 0.292 0.000 0.976 199 D HN 0.563 nan 8.370 nan 0.000 0.447 200 Q N 0.245 120.086 119.800 0.068 0.000 2.152 200 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 200 Q C 2.163 178.157 176.000 -0.010 0.000 0.985 200 Q CA 1.281 57.101 55.803 0.028 0.000 0.863 200 Q CB 0.022 28.777 28.738 0.028 0.000 0.904 200 Q HN 0.082 nan 8.270 nan 0.000 0.422 201 R N 0.616 121.095 120.500 -0.035 0.000 2.152 201 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 201 R C 1.553 177.803 176.300 -0.084 0.000 1.117 201 R CA 1.528 57.589 56.100 -0.065 0.000 0.981 201 R CB 0.063 30.309 30.300 -0.090 0.000 0.870 201 R HN 0.275 nan 8.270 nan 0.000 0.451 202 K N -0.351 119.984 120.400 -0.107 0.000 2.211 202 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 202 K C 2.169 178.743 176.600 -0.042 0.000 1.052 202 K CA 0.456 56.685 56.287 -0.096 0.000 0.973 202 K CB -0.070 32.349 32.500 -0.136 0.000 0.766 202 K HN 0.083 nan 8.250 nan 0.000 0.466 203 R N 1.098 121.584 120.500 -0.023 0.000 2.120 203 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 203 R C 2.083 178.376 176.300 -0.011 0.000 1.123 203 R CA 1.186 57.282 56.100 -0.007 0.000 0.975 203 R CB -0.011 30.291 30.300 0.005 0.000 0.866 203 R HN 0.145 nan 8.270 nan 0.000 0.446 204 M N -0.465 119.125 119.600 -0.017 0.000 2.123 204 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 204 M C 2.314 178.602 176.300 -0.020 0.000 1.069 204 M CA 1.731 57.021 55.300 -0.017 0.000 1.133 204 M CB -0.445 32.143 32.600 -0.020 0.000 1.356 204 M HN 0.410 nan 8.290 nan 0.000 0.415 205 G N 0.769 109.551 108.800 -0.029 0.000 2.503 205 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 205 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 205 G C 1.375 176.263 174.900 -0.019 0.000 1.131 205 G CA 1.133 46.217 45.100 -0.028 0.000 0.756 205 G HN 0.340 nan 8.290 nan 0.000 0.572 206 L N 0.626 121.839 121.223 -0.016 0.000 1.948 206 L HA 0.041 4.381 4.340 -0.000 0.000 0.212 206 L C 2.787 179.652 176.870 -0.008 0.000 1.074 206 L CA 2.327 57.161 54.840 -0.010 0.000 0.753 206 L CB -0.727 41.328 42.059 -0.007 0.000 0.888 206 L HN 0.159 nan 8.230 nan 0.000 0.432 207 K N -0.873 119.522 120.400 -0.007 0.000 2.173 207 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 207 K C 2.108 178.705 176.600 -0.006 0.000 1.046 207 K CA 1.916 58.200 56.287 -0.005 0.000 0.929 207 K CB -0.446 32.051 32.500 -0.004 0.000 0.720 207 K HN 0.448 nan 8.250 nan 0.000 0.453 208 M N 1.145 120.740 119.600 -0.008 0.000 2.086 208 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 208 M C 1.906 178.202 176.300 -0.007 0.000 1.067 208 M CA 1.657 56.952 55.300 -0.008 0.000 1.116 208 M CB -0.353 32.240 32.600 -0.012 0.000 1.348 208 M HN 0.170 nan 8.290 nan 0.000 0.407 209 L N 0.087 121.305 121.223 -0.008 0.000 2.017 209 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 209 L C 2.537 179.403 176.870 -0.005 0.000 1.073 209 L CA 1.017 55.853 54.840 -0.008 0.000 0.745 209 L CB -0.740 41.314 42.059 -0.009 0.000 0.894 209 L HN 0.341 nan 8.230 nan 0.000 0.432 210 L N -0.683 120.537 121.223 -0.005 0.000 1.989 210 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 210 L C 2.611 179.480 176.870 -0.001 0.000 1.071 210 L CA 1.159 55.997 54.840 -0.003 0.000 0.749 210 L CB -0.502 41.556 42.059 -0.003 0.000 0.890 210 L HN 0.237 nan 8.230 nan 0.000 0.431 211 I N -0.510 120.060 120.570 -0.000 0.000 2.142 211 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 211 I C 2.847 178.967 176.117 0.005 0.000 1.078 211 I CA 1.502 62.804 61.300 0.003 0.000 1.343 211 I CB -1.116 36.886 38.000 0.002 0.000 1.046 211 I HN 0.246 nan 8.210 nan 0.000 0.405 212 S N 0.491 116.192 115.700 0.002 0.000 2.365 212 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 212 S C 2.216 176.819 174.600 0.005 0.000 1.039 212 S CA 1.841 60.044 58.200 0.003 0.000 1.033 212 S CB -0.234 62.965 63.200 -0.002 0.000 0.887 212 S HN 0.503 nan 8.310 nan 0.000 0.447 213 A N 1.640 124.461 122.820 0.001 0.000 1.851 213 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 213 A C 2.195 179.784 177.584 0.008 0.000 1.195 213 A CA 1.853 53.890 52.037 0.000 0.000 0.622 213 A CB -1.199 17.798 19.000 -0.004 0.000 0.831 213 A HN 0.626 nan 8.150 nan 0.000 0.444 214 L N -0.874 120.354 121.223 0.008 0.000 2.021 214 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 214 L C 2.206 179.091 176.870 0.024 0.000 1.074 214 L CA 2.347 57.194 54.840 0.012 0.000 0.760 214 L CB -0.669 41.394 42.059 0.007 0.000 0.889 214 L HN 0.317 nan 8.230 nan 0.000 0.433 215 L N -0.699 120.539 121.223 0.025 0.000 2.027 215 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 215 L C 2.456 179.358 176.870 0.054 0.000 1.074 215 L CA 2.428 57.290 54.840 0.037 0.000 0.745 215 L CB -1.397 40.679 42.059 0.028 0.000 0.898 215 L HN 0.396 nan 8.230 nan 0.000 0.433 216 T N -0.609 113.972 114.554 0.045 0.000 2.737 216 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 216 T C 1.999 176.759 174.700 0.099 0.000 1.040 216 T CA 1.595 63.731 62.100 0.059 0.000 1.142 216 T CB -0.235 68.648 68.868 0.025 0.000 0.861 216 T HN 0.396 nan 8.240 nan 0.000 0.456 217 S N 1.491 117.239 115.700 0.080 0.000 2.363 217 S HA -0.053 4.417 4.470 -0.000 0.000 0.218 217 S C 2.047 176.749 174.600 0.169 0.000 1.035 217 S CA 1.158 59.425 58.200 0.111 0.000 1.043 217 S CB -0.729 62.507 63.200 0.060 0.000 0.986 217 S HN 0.367 nan 8.310 nan 0.000 0.423 218 L N 1.413 122.707 121.223 0.118 0.000 1.976 218 L HA -0.220 4.120 4.340 -0.000 0.000 0.223 218 L C 2.434 179.418 176.870 0.189 0.000 1.081 218 L CA 1.466 56.389 54.840 0.138 0.000 0.784 218 L CB -0.966 41.145 42.059 0.086 0.000 0.896 218 L HN 0.296 nan 8.230 nan 0.000 0.438 219 L N -1.589 119.722 121.223 0.146 0.000 2.129 219 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 219 L C 2.608 179.570 176.870 0.153 0.000 1.087 219 L CA 1.555 56.474 54.840 0.131 0.000 0.757 219 L CB -0.691 41.431 42.059 0.105 0.000 0.896 219 L HN 0.299 nan 8.230 nan 0.000 0.434 220 Y N -0.618 119.733 120.300 0.085 0.000 2.242 220 Y HA -0.354 4.196 4.550 -0.000 0.000 0.291 220 Y C 2.724 178.695 175.900 0.117 0.000 1.137 220 Y CA 1.632 59.777 58.100 0.075 0.000 1.181 220 Y CB -0.209 38.289 38.460 0.063 0.000 0.989 220 Y HN 0.116 nan 8.280 nan 0.000 0.527 221 Y N 0.501 120.802 120.300 0.002 0.000 2.114 221 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 221 Y C 2.218 178.097 175.900 -0.035 0.000 1.143 221 Y CA 2.092 60.166 58.100 -0.043 0.000 1.135 221 Y CB -0.635 37.838 38.460 0.021 0.000 0.980 221 Y HN 0.140 nan 8.280 nan 0.000 0.499 222 M N 0.134 119.690 119.600 -0.073 0.000 2.108 222 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 222 M C 2.338 178.597 176.300 -0.069 0.000 1.066 222 M CA 1.904 57.133 55.300 -0.119 0.000 1.107 222 M CB -0.428 32.184 32.600 0.020 0.000 1.356 222 M HN 0.104 nan 8.290 nan 0.000 0.406 223 K N 0.722 121.087 120.400 -0.059 0.000 2.026 223 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 223 K C 2.008 178.600 176.600 -0.013 0.000 1.048 223 K CA 1.484 57.774 56.287 0.004 0.000 0.929 223 K CB -0.163 32.295 32.500 -0.069 0.000 0.713 223 K HN 0.225 nan 8.250 nan 0.000 0.439 224 R N -0.098 120.250 120.500 -0.254 0.000 2.081 224 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 224 R C 2.378 178.602 176.300 -0.128 0.000 1.131 224 R CA 1.730 57.686 56.100 -0.240 0.000 0.960 224 R CB -1.202 28.858 30.300 -0.399 0.000 0.856 224 R HN 0.515 nan 8.270 nan 0.000 0.436 225 H N 1.349 120.209 119.070 -0.350 0.000 2.352 225 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 225 H C 1.798 177.027 175.328 -0.166 0.000 1.097 225 H CA 1.849 57.688 56.048 -0.349 0.000 1.311 225 H CB 0.277 29.683 29.762 -0.594 0.000 1.377 225 H HN -0.106 nan 8.280 nan 0.000 0.504 226 K N -0.146 120.187 120.400 -0.110 0.000 1.991 226 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 226 K C 2.133 178.636 176.600 -0.161 0.000 1.045 226 K CA 1.268 57.463 56.287 -0.153 0.000 0.937 226 K CB -0.941 31.526 32.500 -0.055 0.000 0.720 226 K HN 0.422 nan 8.250 nan 0.000 0.438 227 W N 2.467 123.674 121.300 -0.155 0.000 2.424 227 W HA -0.165 4.495 4.660 -0.000 0.000 0.264 227 W C 2.355 178.796 176.519 -0.130 0.000 1.229 227 W CA 1.593 58.864 57.345 -0.124 0.000 1.208 227 W CB -0.702 28.696 29.460 -0.104 0.000 1.127 227 W HN 0.218 nan 8.180 nan 0.000 0.588 228 S N -0.440 115.264 115.700 0.007 0.000 2.392 228 S HA -0.267 4.203 4.470 -0.000 0.000 0.232 228 S C 1.781 176.347 174.600 -0.057 0.000 1.041 228 S CA 1.720 59.893 58.200 -0.044 0.000 1.026 228 S CB -1.179 61.941 63.200 -0.134 0.000 0.845 228 S HN 0.114 nan 8.310 nan 0.000 0.465 229 V N 1.525 121.371 119.914 -0.113 0.000 2.469 229 V HA -0.103 4.017 4.120 -0.000 0.000 0.251 229 V C 2.384 178.432 176.094 -0.076 0.000 1.064 229 V CA 1.869 64.101 62.300 -0.112 0.000 1.066 229 V CB -0.698 31.029 31.823 -0.160 0.000 0.667 229 V HN 0.512 nan 8.190 nan 0.000 0.461 230 L N -1.587 119.604 121.223 -0.053 0.000 2.357 230 L HA 0.076 4.416 4.340 -0.000 0.000 0.211 230 L C 2.537 179.442 176.870 0.058 0.000 1.075 230 L CA 0.494 55.331 54.840 -0.005 0.000 0.830 230 L CB -0.403 41.657 42.059 0.002 0.000 0.996 230 L HN 0.114 nan 8.230 nan 0.000 0.467 231 K N 0.453 120.905 120.400 0.087 0.000 2.026 231 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 231 K C 2.360 178.983 176.600 0.037 0.000 1.048 231 K CA 1.841 58.174 56.287 0.077 0.000 0.929 231 K CB -0.392 32.155 32.500 0.078 0.000 0.713 231 K HN 0.361 nan 8.250 nan 0.000 0.439 232 S N 0.691 116.401 115.700 0.017 0.000 2.387 232 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 232 S C 1.154 175.757 174.600 0.005 0.000 1.026 232 S CA -0.077 58.127 58.200 0.007 0.000 0.972 232 S CB -0.268 62.929 63.200 -0.006 0.000 0.814 232 S HN 0.219 nan 8.310 nan 0.000 0.477 233 R N 2.423 122.922 120.500 -0.001 0.000 2.478 233 R HA -0.094 4.246 4.340 -0.000 0.000 0.277 233 R C -0.843 175.459 176.300 0.004 0.000 0.913 233 R CA 0.963 57.061 56.100 -0.004 0.000 1.125 233 R CB 0.135 30.430 30.300 -0.008 0.000 0.863 233 R HN 0.472 nan 8.270 nan 0.000 0.426 234 K N 5.596 125.998 120.400 0.003 0.000 2.375 234 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 234 K C -0.583 176.023 176.600 0.010 0.000 0.942 234 K CA -0.856 55.436 56.287 0.008 0.000 0.806 234 K CB 2.112 34.617 32.500 0.008 0.000 1.227 234 K HN 0.585 nan 8.250 nan 0.000 0.430 235 M N -0.601 119.009 119.600 0.017 0.000 2.470 235 M HA 0.785 5.265 4.480 -0.000 0.000 0.285 235 M C -1.795 174.529 176.300 0.039 0.000 1.213 235 M CA -0.881 54.433 55.300 0.024 0.000 0.901 235 M CB 2.468 35.081 32.600 0.021 0.000 1.718 235 M HN 0.626 nan 8.290 nan 0.000 0.469 236 A N 1.848 124.699 122.820 0.053 0.000 2.435 236 A HA 0.749 5.069 4.320 -0.000 0.000 0.304 236 A C -2.248 175.417 177.584 0.136 0.000 1.064 236 A CA -0.550 51.533 52.037 0.076 0.000 0.727 236 A CB 1.536 20.562 19.000 0.044 0.000 1.284 236 A HN 0.865 nan 8.150 nan 0.000 0.415 237 Y N 1.841 122.139 120.300 -0.002 0.000 2.367 237 Y HA 0.545 5.095 4.550 -0.000 0.000 0.342 237 Y C 0.267 176.166 175.900 -0.002 0.000 0.979 237 Y CA -0.843 57.256 58.100 -0.002 0.000 1.161 237 Y CB 0.830 39.289 38.460 -0.001 0.000 1.155 237 Y HN 0.609 nan 8.280 nan 0.000 0.503 238 R N 7.733 128.118 120.500 -0.191 0.000 2.983 238 R HA 0.253 4.593 4.340 -0.000 0.000 0.300 238 R C -2.394 173.693 176.300 -0.356 0.000 1.367 238 R CA -1.621 54.308 56.100 -0.284 0.000 1.564 238 R CB 0.299 30.537 30.300 -0.105 0.000 1.314 238 R HN 0.600 nan 8.270 nan 0.000 0.622 239 P HA 0.027 nan 4.420 nan 0.000 0.269 239 P C -2.138 175.047 177.300 -0.190 0.000 1.211 239 P CA -0.717 62.160 63.100 -0.372 0.000 0.781 239 P CB 0.617 32.059 31.700 -0.429 0.000 0.877 240 P HA -0.097 nan 4.420 nan 0.000 0.216 240 P C -0.490 176.771 177.300 -0.066 0.000 1.153 240 P CA 0.936 63.997 63.100 -0.064 0.000 0.848 240 P CB -0.023 31.656 31.700 -0.034 0.000 0.787 241 K N 0.000 120.362 120.400 -0.064 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 241 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543