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 3l70_1_D 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 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 E N 0.732 120.925 120.200 -0.011 0.000 2.465 2 E HA 0.366 4.716 4.350 0.000 0.000 0.195 2 E C 0.204 176.789 176.600 -0.025 0.000 1.028 2 E CA -0.287 56.103 56.400 -0.017 0.000 0.899 2 E CB 0.640 30.333 29.700 -0.012 0.000 1.032 2 E HN 0.316 nan 8.360 nan 0.000 0.468 3 L N 2.640 123.846 121.223 -0.029 0.000 2.397 3 L HA 0.227 4.567 4.340 0.000 0.000 0.271 3 L C 0.296 177.124 176.870 -0.070 0.000 1.148 3 L CA 0.205 55.015 54.840 -0.049 0.000 0.825 3 L CB 0.503 42.541 42.059 -0.034 0.000 1.117 3 L HN 0.160 nan 8.230 nan 0.000 0.456 4 E N 3.038 123.160 120.200 -0.131 0.000 2.363 4 E HA 0.379 4.729 4.350 0.000 0.000 0.281 4 E C -1.595 174.825 176.600 -0.300 0.000 0.953 4 E CA -1.010 55.295 56.400 -0.158 0.000 0.778 4 E CB 2.096 31.739 29.700 -0.095 0.000 1.220 4 E HN 0.252 nan 8.360 nan 0.000 0.431 5 L N 2.630 123.739 121.223 -0.191 0.000 2.265 5 L HA 0.356 4.696 4.340 0.000 0.000 0.288 5 L C -1.062 175.846 176.870 0.062 0.000 1.058 5 L CA -0.083 54.651 54.840 -0.176 0.000 0.809 5 L CB 0.347 42.241 42.059 -0.275 0.000 1.179 5 L HN 0.606 nan 8.230 nan 0.000 0.429 6 H N 5.778 124.962 119.070 0.190 0.000 2.527 6 H HA 0.365 4.921 4.556 0.000 0.000 0.321 6 H C -1.932 173.603 175.328 0.345 0.000 1.087 6 H CA -1.840 54.353 56.048 0.242 0.000 1.337 6 H CB 0.542 30.382 29.762 0.131 0.000 1.440 6 H HN 0.584 nan 8.280 nan 0.000 0.490 7 P HA 0.026 nan 4.420 nan 0.000 0.270 7 P C -2.497 174.935 177.300 0.219 0.000 1.227 7 P CA -1.053 62.234 63.100 0.312 0.000 0.788 7 P CB 0.507 32.339 31.700 0.221 0.000 0.926 8 P HA 0.328 nan 4.420 nan 0.000 0.284 8 P C -1.191 176.014 177.300 -0.158 0.000 1.287 8 P CA -0.756 62.286 63.100 -0.096 0.000 0.824 8 P CB 0.922 32.449 31.700 -0.287 0.000 1.180 9 A N 1.198 123.908 122.820 -0.183 0.000 2.366 9 A HA 0.490 4.810 4.320 0.000 0.000 0.322 9 A C -0.278 177.163 177.584 -0.237 0.000 1.397 9 A CA -0.500 51.493 52.037 -0.073 0.000 0.984 9 A CB -1.108 17.891 19.000 -0.001 0.000 1.149 9 A HN 0.324 nan 8.150 nan 0.000 0.540 10 F N 3.361 123.231 119.950 -0.132 0.000 2.410 10 F HA 0.363 4.890 4.527 0.000 0.000 0.334 10 F C -1.276 174.227 175.800 -0.494 0.000 1.134 10 F CA -1.666 56.060 58.000 -0.456 0.000 1.227 10 F CB 0.776 39.216 39.000 -0.934 0.000 1.194 10 F HN 0.419 nan 8.300 nan 0.000 0.571 11 P HA 0.049 nan 4.420 nan 0.000 0.219 11 P C -1.253 175.908 177.300 -0.233 0.000 1.832 11 P CA -0.353 62.636 63.100 -0.185 0.000 1.014 11 P CB -0.515 31.110 31.700 -0.124 0.000 1.939 12 W N 1.335 122.543 121.300 -0.152 0.000 2.231 12 W HA -0.001 4.659 4.660 0.000 0.000 0.341 12 W C 1.940 178.274 176.519 -0.308 0.000 1.298 12 W CA 0.206 57.348 57.345 -0.338 0.000 1.266 12 W CB -0.299 28.718 29.460 -0.739 0.000 1.172 12 W HN 0.271 nan 8.180 nan 0.000 0.568 13 S N 0.583 116.288 115.700 0.007 0.000 2.500 13 S HA -0.227 4.243 4.470 0.000 0.000 0.239 13 S C 1.082 175.740 174.600 0.098 0.000 0.989 13 S CA 1.397 59.626 58.200 0.049 0.000 0.951 13 S CB -0.761 62.493 63.200 0.090 0.000 0.759 13 S HN 0.715 nan 8.310 nan 0.000 0.523 14 H N -1.528 117.665 119.070 0.205 0.000 2.486 14 H HA 0.480 5.036 4.556 0.000 0.000 0.284 14 H C 1.349 176.814 175.328 0.229 0.000 1.103 14 H CA 0.124 56.286 56.048 0.190 0.000 1.089 14 H CB -0.256 29.531 29.762 0.042 0.000 1.603 14 H HN 0.409 nan 8.280 nan 0.000 0.557 15 G N 0.929 109.773 108.800 0.074 0.000 2.492 15 G HA2 0.035 3.995 3.960 0.000 0.000 0.214 15 G HA3 0.035 3.995 3.960 0.000 0.000 0.214 15 G C 1.009 175.990 174.900 0.136 0.000 1.147 15 G CA 0.261 45.444 45.100 0.139 0.000 0.809 15 G HN 0.487 nan 8.290 nan 0.000 0.533 16 G N 1.036 109.901 108.800 0.108 0.000 2.491 16 G HA2 0.348 4.308 3.960 0.000 0.000 0.238 16 G HA3 0.348 4.308 3.960 0.000 0.000 0.238 16 G C -0.517 174.430 174.900 0.078 0.000 1.277 16 G CA -0.288 44.860 45.100 0.080 0.000 0.851 16 G HN 0.077 nan 8.290 nan 0.000 0.573 17 P HA -0.097 nan 4.420 nan 0.000 0.219 17 P C 1.250 178.557 177.300 0.012 0.000 1.146 17 P CA 1.034 64.147 63.100 0.022 0.000 0.808 17 P CB 0.263 31.970 31.700 0.012 0.000 0.779 18 L N -0.464 120.775 121.223 0.027 0.000 2.667 18 L HA 0.152 4.492 4.340 0.000 0.000 0.232 18 L C 0.651 177.552 176.870 0.050 0.000 1.138 18 L CA -0.061 54.793 54.840 0.024 0.000 0.921 18 L CB -0.053 42.017 42.059 0.019 0.000 1.180 18 L HN -0.043 nan 8.230 nan 0.000 0.487 19 S N 0.011 115.764 115.700 0.087 0.000 2.422 19 S HA 0.707 5.177 4.470 0.000 0.000 0.308 19 S C 0.246 174.987 174.600 0.235 0.000 1.097 19 S CA -0.779 57.499 58.200 0.131 0.000 1.099 19 S CB 1.974 65.249 63.200 0.123 0.000 0.976 19 S HN 0.142 nan 8.310 nan 0.000 0.471 20 A N 4.007 126.953 122.820 0.210 0.000 2.325 20 A HA 0.554 4.874 4.320 0.000 0.000 0.260 20 A C 0.386 178.164 177.584 0.324 0.000 1.133 20 A CA -0.623 51.595 52.037 0.302 0.000 0.801 20 A CB -0.095 19.009 19.000 0.174 0.000 1.092 20 A HN 0.905 nan 8.150 nan 0.000 0.504 21 L N -0.078 121.326 121.223 0.301 0.000 2.436 21 L HA 0.201 4.541 4.340 0.000 0.000 0.265 21 L C 0.098 177.140 176.870 0.287 0.000 1.168 21 L CA -0.315 54.652 54.840 0.212 0.000 0.815 21 L CB 0.527 42.615 42.059 0.048 0.000 1.109 21 L HN 0.766 nan 8.230 nan 0.000 0.462 22 D N 0.256 120.794 120.400 0.231 0.000 2.393 22 D HA 0.056 4.696 4.640 0.000 0.000 0.232 22 D C 1.110 177.526 176.300 0.194 0.000 1.192 22 D CA 0.133 54.236 54.000 0.171 0.000 0.882 22 D CB 0.463 41.339 40.800 0.126 0.000 1.038 22 D HN 0.418 nan 8.370 nan 0.000 0.499 23 H N 1.758 120.812 119.070 -0.027 0.000 2.456 23 H HA -0.085 4.471 4.556 0.000 0.000 0.296 23 H C 1.548 176.818 175.328 -0.097 0.000 1.079 23 H CA 0.612 56.610 56.048 -0.083 0.000 1.322 23 H CB 0.557 30.264 29.762 -0.091 0.000 1.388 23 H HN 0.348 nan 8.280 nan 0.000 0.538 24 S N -0.131 115.597 115.700 0.047 0.000 2.383 24 S HA -0.162 4.308 4.470 0.000 0.000 0.227 24 S C 2.352 176.915 174.600 -0.061 0.000 1.026 24 S CA 1.099 59.279 58.200 -0.033 0.000 0.981 24 S CB -0.123 63.055 63.200 -0.036 0.000 0.818 24 S HN 0.348 nan 8.310 nan 0.000 0.472 25 S N 0.705 116.397 115.700 -0.014 0.000 2.383 25 S HA -0.050 4.420 4.470 0.000 0.000 0.227 25 S C 1.875 176.481 174.600 0.009 0.000 1.026 25 S CA 0.974 59.169 58.200 -0.008 0.000 0.981 25 S CB -0.283 62.958 63.200 0.069 0.000 0.818 25 S HN 0.297 nan 8.310 nan 0.000 0.472 26 V N 2.294 122.209 119.914 0.002 0.000 2.407 26 V HA -0.113 4.007 4.120 0.000 0.000 0.248 26 V C 2.653 178.759 176.094 0.020 0.000 1.055 26 V CA 2.077 64.385 62.300 0.014 0.000 1.049 26 V CB -0.752 30.942 31.823 -0.215 0.000 0.662 26 V HN 0.482 nan 8.190 nan 0.000 0.455 27 R N 0.108 120.564 120.500 -0.073 0.000 2.073 27 R HA -0.168 4.172 4.340 0.000 0.000 0.234 27 R C 2.551 178.846 176.300 -0.008 0.000 1.134 27 R CA 1.699 57.761 56.100 -0.063 0.000 0.952 27 R CB -0.200 29.988 30.300 -0.186 0.000 0.850 27 R HN 0.416 nan 8.270 nan 0.000 0.433 28 R N -0.608 119.822 120.500 -0.117 0.000 2.081 28 R HA -0.078 4.262 4.340 0.000 0.000 0.235 28 R C 2.381 178.650 176.300 -0.050 0.000 1.131 28 R CA 1.305 57.279 56.100 -0.210 0.000 0.960 28 R CB -0.557 29.353 30.300 -0.650 0.000 0.856 28 R HN 0.417 nan 8.270 nan 0.000 0.436 29 G N 0.833 109.626 108.800 -0.011 0.000 2.442 29 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 29 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 29 G C 1.232 175.901 174.900 -0.385 0.000 1.141 29 G CA 0.576 45.691 45.100 0.023 0.000 0.763 29 G HN 0.329 nan 8.290 nan 0.000 0.554 30 F N 1.313 120.824 119.950 -0.732 0.000 2.134 30 F HA -0.053 4.474 4.527 0.000 0.000 0.299 30 F C 2.842 178.364 175.800 -0.464 0.000 1.097 30 F CA 1.922 59.256 58.000 -1.111 0.000 1.264 30 F CB -0.249 38.427 39.000 -0.540 0.000 1.001 30 F HN 0.217 nan 8.300 nan 0.000 0.479 31 Q N -0.050 119.563 119.800 -0.313 0.000 2.050 31 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 31 Q C 2.359 178.190 176.000 -0.282 0.000 0.980 31 Q CA 2.021 57.671 55.803 -0.256 0.000 0.840 31 Q CB -0.530 28.239 28.738 0.052 0.000 0.898 31 Q HN 0.377 nan 8.270 nan 0.000 0.424 32 V N 0.398 120.223 119.914 -0.149 0.000 2.233 32 V HA -0.319 3.801 4.120 0.000 0.000 0.247 32 V C 1.994 177.957 176.094 -0.219 0.000 1.050 32 V CA 2.229 64.458 62.300 -0.119 0.000 1.010 32 V CB -0.848 30.978 31.823 0.005 0.000 0.637 32 V HN 0.395 nan 8.190 nan 0.000 0.444 33 Y N 1.405 121.492 120.300 -0.355 0.000 2.081 33 Y HA -0.330 4.220 4.550 0.000 0.000 0.280 33 Y C 2.718 178.379 175.900 -0.398 0.000 1.163 33 Y CA 2.569 60.481 58.100 -0.313 0.000 1.135 33 Y CB -0.412 37.854 38.460 -0.324 0.000 0.970 33 Y HN 0.171 nan 8.280 nan 0.000 0.498 34 K N -0.052 119.863 120.400 -0.808 0.000 2.063 34 K HA -0.251 4.069 4.320 0.000 0.000 0.208 34 K C 1.917 178.188 176.600 -0.547 0.000 1.048 34 K CA 2.197 57.994 56.287 -0.815 0.000 0.928 34 K CB -0.238 31.686 32.500 -0.961 0.000 0.713 34 K HN 0.551 nan 8.250 nan 0.000 0.442 35 Q N -0.515 119.033 119.800 -0.420 0.000 2.402 35 Q HA 0.024 4.364 4.340 0.000 0.000 0.206 35 Q C 1.538 177.381 176.000 -0.262 0.000 0.919 35 Q CA 0.327 55.957 55.803 -0.287 0.000 0.923 35 Q CB 0.890 29.499 28.738 -0.215 0.000 1.048 35 Q HN 0.140 nan 8.270 nan 0.000 0.515 36 V N -1.635 118.107 119.914 -0.287 0.000 3.264 36 V HA -0.109 4.011 4.120 0.000 0.000 0.217 36 V C 1.889 177.862 176.094 -0.202 0.000 1.236 36 V CA 0.523 62.691 62.300 -0.220 0.000 1.287 36 V CB -0.181 31.530 31.823 -0.187 0.000 1.241 36 V HN 0.331 nan 8.190 nan 0.000 0.518 37 C N 1.594 120.772 119.300 -0.203 0.000 2.440 37 C HA -0.091 4.369 4.460 0.000 0.000 0.278 37 C C 3.134 177.993 174.990 -0.219 0.000 1.295 37 C CA 1.182 60.155 59.018 -0.074 0.000 1.738 37 C CB -1.184 26.625 27.740 0.116 0.000 1.987 37 C HN 0.728 nan 8.230 nan 0.000 0.492 38 S N 1.926 117.188 115.700 -0.729 0.000 2.528 38 S HA -0.033 4.437 4.470 0.000 0.000 0.244 38 S C 1.692 176.105 174.600 -0.312 0.000 0.982 38 S CA 1.178 58.968 58.200 -0.684 0.000 0.953 38 S CB -0.415 62.203 63.200 -0.969 0.000 0.754 38 S HN 0.651 nan 8.310 nan 0.000 0.529 39 A N 0.091 122.761 122.820 -0.250 0.000 1.968 39 A HA 0.081 4.401 4.320 0.000 0.000 0.217 39 A C 2.085 179.556 177.584 -0.187 0.000 1.169 39 A CA 1.195 53.116 52.037 -0.194 0.000 0.638 39 A CB -0.783 18.132 19.000 -0.143 0.000 0.812 39 A HN 0.767 nan 8.150 nan 0.000 0.446 40 C N -2.152 117.072 119.300 -0.127 0.000 3.757 40 C HA 0.345 4.805 4.460 0.000 0.000 0.358 40 C C 0.333 175.256 174.990 -0.111 0.000 1.484 40 C CA -0.767 58.199 59.018 -0.086 0.000 1.862 40 C CB -0.720 26.962 27.740 -0.096 0.000 2.654 40 C HN 0.513 nan 8.230 nan 0.000 0.699 41 H N 2.084 121.205 119.070 0.085 0.000 2.481 41 H HA 0.419 4.975 4.556 0.000 0.000 0.333 41 H C -0.000 175.475 175.328 0.246 0.000 1.066 41 H CA 0.371 56.533 56.048 0.190 0.000 1.209 41 H CB 1.844 31.754 29.762 0.248 0.000 1.445 41 H HN 0.364 nan 8.280 nan 0.000 0.488 42 S N 2.548 118.459 115.700 0.351 0.000 2.610 42 S HA 0.386 4.856 4.470 0.000 0.000 0.273 42 S C 0.430 175.219 174.600 0.316 0.000 1.274 42 S CA -0.911 57.470 58.200 0.302 0.000 1.023 42 S CB 1.580 64.900 63.200 0.199 0.000 0.962 42 S HN 0.707 nan 8.310 nan 0.000 0.523 43 M N 2.234 122.007 119.600 0.287 0.000 2.720 43 M HA 0.292 4.772 4.480 0.000 0.000 0.250 43 M C -0.520 175.822 176.300 0.070 0.000 1.280 43 M CA -0.355 55.032 55.300 0.146 0.000 0.579 43 M CB 0.268 32.910 32.600 0.070 0.000 1.469 43 M HN 0.712 nan 8.290 nan 0.000 0.416 44 D N 0.911 121.315 120.400 0.007 0.000 2.190 44 D HA -0.195 4.445 4.640 0.000 0.000 0.200 44 D C 0.644 176.702 176.300 -0.403 0.000 0.992 44 D CA 1.890 55.760 54.000 -0.216 0.000 0.854 44 D CB -0.082 40.486 40.800 -0.387 0.000 0.936 44 D HN 0.625 nan 8.370 nan 0.000 0.462 45 Y N -0.052 120.192 120.300 -0.093 0.000 2.490 45 Y HA 0.139 4.689 4.550 0.000 0.000 0.281 45 Y C 0.657 176.510 175.900 -0.077 0.000 1.174 45 Y CA -0.171 57.871 58.100 -0.098 0.000 1.295 45 Y CB 0.517 38.886 38.460 -0.150 0.000 1.062 45 Y HN -0.272 nan 8.280 nan 0.000 0.522 46 V N 0.200 120.026 119.914 -0.147 0.000 2.581 46 V HA 0.803 4.923 4.120 0.000 0.000 0.303 46 V C 0.026 175.604 176.094 -0.860 0.000 1.041 46 V CA -1.200 60.799 62.300 -0.503 0.000 0.907 46 V CB 1.358 32.755 31.823 -0.710 0.000 0.994 46 V HN 0.108 nan 8.190 nan 0.000 0.442 47 A N 2.270 124.579 122.820 -0.852 0.000 2.354 47 A HA 0.805 5.125 4.320 0.000 0.000 0.321 47 A C 0.198 177.507 177.584 -0.458 0.000 1.125 47 A CA -0.510 51.010 52.037 -0.861 0.000 0.799 47 A CB 0.766 19.135 19.000 -1.051 0.000 1.293 47 A HN 0.640 nan 8.150 nan 0.000 0.452 48 F N 0.576 120.489 119.950 -0.062 0.000 2.161 48 F HA -0.214 4.313 4.527 0.000 0.000 0.300 48 F C 2.677 178.467 175.800 -0.016 0.000 1.089 48 F CA 2.187 60.256 58.000 0.115 0.000 1.282 48 F CB -0.200 38.868 39.000 0.113 0.000 1.010 48 F HN 0.776 nan 8.300 nan 0.000 0.485 49 R N 0.575 121.135 120.500 0.100 0.000 2.127 49 R HA -0.175 4.165 4.340 0.000 0.000 0.238 49 R C 1.571 177.893 176.300 0.038 0.000 1.134 49 R CA 1.758 57.883 56.100 0.042 0.000 0.975 49 R CB -0.997 29.300 30.300 -0.006 0.000 0.865 49 R HN 0.252 nan 8.270 nan 0.000 0.447 50 N N 1.128 119.839 118.700 0.017 0.000 2.348 50 N HA -0.101 4.639 4.740 0.000 0.000 0.185 50 N C 1.772 177.427 175.510 0.242 0.000 1.019 50 N CA 1.120 54.237 53.050 0.113 0.000 0.880 50 N CB -0.064 38.460 38.487 0.062 0.000 0.965 50 N HN 0.364 nan 8.380 nan 0.000 0.437 51 L N 0.757 122.051 121.223 0.118 0.000 2.179 51 L HA 0.079 4.419 4.340 0.000 0.000 0.208 51 L C 0.801 177.675 176.870 0.006 0.000 1.096 51 L CA 0.208 55.032 54.840 -0.028 0.000 0.779 51 L CB -0.220 41.687 42.059 -0.254 0.000 0.922 51 L HN 0.007 nan 8.230 nan 0.000 0.443 52 I N 1.295 121.891 120.570 0.043 0.000 2.742 52 I HA -0.079 4.091 4.170 0.000 0.000 0.287 52 I C 1.444 177.593 176.117 0.055 0.000 1.186 52 I CA 0.960 62.290 61.300 0.050 0.000 1.417 52 I CB -0.092 37.936 38.000 0.047 0.000 1.377 52 I HN 0.406 nan 8.210 nan 0.000 0.556 53 G N 3.946 112.774 108.800 0.046 0.000 2.179 53 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 53 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 53 G C 0.509 175.454 174.900 0.076 0.000 0.977 53 G CA 0.377 45.511 45.100 0.056 0.000 0.641 53 G HN 0.489 nan 8.290 nan 0.000 0.533 54 V N -0.391 119.539 119.914 0.028 0.000 2.948 54 V HA 0.266 4.386 4.120 0.000 0.000 0.234 54 V C 2.200 178.202 176.094 -0.154 0.000 1.205 54 V CA 2.575 64.841 62.300 -0.055 0.000 1.234 54 V CB 0.483 32.185 31.823 -0.203 0.000 1.020 54 V HN 0.886 nan 8.190 nan 0.000 0.491 55 T N -3.338 111.109 114.554 -0.178 0.000 3.028 55 T HA 0.321 4.671 4.350 0.000 0.000 0.262 55 T C 0.258 174.795 174.700 -0.271 0.000 0.916 55 T CA 0.053 62.032 62.100 -0.202 0.000 0.873 55 T CB 0.244 68.968 68.868 -0.239 0.000 1.232 55 T HN 0.443 nan 8.240 nan 0.000 0.529 56 H N 0.491 119.460 119.070 -0.167 0.000 2.894 56 H HA 0.729 5.285 4.556 0.000 0.000 0.368 56 H C -0.475 174.814 175.328 -0.065 0.000 1.181 56 H CA -0.483 55.493 56.048 -0.120 0.000 1.146 56 H CB 1.639 31.304 29.762 -0.162 0.000 1.839 56 H HN -0.027 nan 8.280 nan 0.000 0.557 57 T N 0.179 114.779 114.554 0.077 0.000 2.882 57 T HA 0.020 4.370 4.350 0.000 0.000 0.287 57 T C 1.434 176.166 174.700 0.054 0.000 1.014 57 T CA -0.345 61.780 62.100 0.042 0.000 1.049 57 T CB 0.897 69.779 68.868 0.023 0.000 1.001 57 T HN 0.750 nan 8.240 nan 0.000 0.525 58 E N 1.132 121.353 120.200 0.035 0.000 2.110 58 E HA -0.133 4.218 4.350 0.000 0.000 0.193 58 E C 2.171 178.785 176.600 0.024 0.000 0.988 58 E CA 1.201 57.619 56.400 0.030 0.000 0.804 58 E CB -0.187 29.526 29.700 0.022 0.000 0.745 58 E HN 0.691 nan 8.360 nan 0.000 0.458 59 A N 1.039 123.872 122.820 0.022 0.000 1.902 59 A HA -0.229 4.091 4.320 0.000 0.000 0.217 59 A C 1.974 179.572 177.584 0.023 0.000 1.181 59 A CA 1.691 53.737 52.037 0.016 0.000 0.623 59 A CB -0.554 18.454 19.000 0.013 0.000 0.818 59 A HN 0.356 nan 8.150 nan 0.000 0.443 60 E N -0.299 119.929 120.200 0.046 0.000 2.058 60 E HA -0.156 4.194 4.350 0.000 0.000 0.194 60 E C 2.334 178.967 176.600 0.055 0.000 0.997 60 E CA 1.061 57.509 56.400 0.080 0.000 0.801 60 E CB -0.306 29.487 29.700 0.155 0.000 0.746 60 E HN 0.617 nan 8.360 nan 0.000 0.450 61 A N 1.585 124.427 122.820 0.038 0.000 1.933 61 A HA -0.222 4.098 4.320 0.000 0.000 0.218 61 A C 2.057 179.630 177.584 -0.018 0.000 1.175 61 A CA 1.522 53.564 52.037 0.008 0.000 0.628 61 A CB -0.363 18.655 19.000 0.031 0.000 0.814 61 A HN 0.058 nan 8.150 nan 0.000 0.444 62 K N -0.349 120.037 120.400 -0.023 0.000 2.097 62 K HA -0.058 4.262 4.320 0.000 0.000 0.205 62 K C 2.099 178.644 176.600 -0.093 0.000 1.050 62 K CA 1.090 57.342 56.287 -0.060 0.000 0.938 62 K CB -0.266 32.215 32.500 -0.031 0.000 0.718 62 K HN 0.387 nan 8.250 nan 0.000 0.442 63 A N 1.214 124.002 122.820 -0.054 0.000 1.897 63 A HA -0.074 4.246 4.320 0.000 0.000 0.215 63 A C 2.076 179.611 177.584 -0.081 0.000 1.181 63 A CA 0.902 52.908 52.037 -0.050 0.000 0.620 63 A CB -0.482 18.513 19.000 -0.009 0.000 0.821 63 A HN 0.285 nan 8.150 nan 0.000 0.443 64 L N -0.682 120.502 121.223 -0.064 0.000 2.042 64 L HA -0.221 4.119 4.340 0.000 0.000 0.210 64 L C 3.052 179.706 176.870 -0.361 0.000 1.076 64 L CA 1.176 55.994 54.840 -0.036 0.000 0.749 64 L CB -0.401 41.747 42.059 0.148 0.000 0.893 64 L HN 0.448 nan 8.230 nan 0.000 0.432 65 A N -0.467 121.901 122.820 -0.753 0.000 1.969 65 A HA -0.174 4.146 4.320 0.000 0.000 0.218 65 A C 2.065 179.319 177.584 -0.551 0.000 1.169 65 A CA 1.269 52.523 52.037 -1.305 0.000 0.635 65 A CB -0.329 18.055 19.000 -1.026 0.000 0.810 65 A HN 0.470 nan 8.150 nan 0.000 0.445 66 E N -0.073 119.946 120.200 -0.302 0.000 2.347 66 E HA -0.121 4.229 4.350 0.000 0.000 0.196 66 E C 1.385 177.919 176.600 -0.112 0.000 1.008 66 E CA 0.677 56.981 56.400 -0.160 0.000 0.852 66 E CB -0.101 29.538 29.700 -0.102 0.000 0.783 66 E HN 0.706 nan 8.360 nan 0.000 0.505 67 E N 0.548 120.679 120.200 -0.115 0.000 2.472 67 E HA -0.050 4.300 4.350 0.000 0.000 0.200 67 E C -0.060 176.516 176.600 -0.040 0.000 1.046 67 E CA 0.241 56.607 56.400 -0.057 0.000 0.871 67 E CB 0.399 30.080 29.700 -0.031 0.000 0.806 67 E HN -0.014 nan 8.360 nan 0.000 0.533 68 V N 1.571 121.449 119.914 -0.061 0.000 2.581 68 V HA 0.186 4.306 4.120 0.000 0.000 0.303 68 V C 0.050 176.139 176.094 -0.009 0.000 1.041 68 V CA -0.809 61.484 62.300 -0.011 0.000 0.907 68 V CB 2.039 33.891 31.823 0.049 0.000 0.994 68 V HN -0.030 nan 8.190 nan 0.000 0.442 69 E N 2.626 122.833 120.200 0.011 0.000 2.156 69 E HA 0.498 4.848 4.350 0.000 0.000 0.279 69 E C -0.683 175.930 176.600 0.022 0.000 0.965 69 E CA -0.184 56.225 56.400 0.016 0.000 0.789 69 E CB 2.115 31.826 29.700 0.018 0.000 1.098 69 E HN 0.623 nan 8.360 nan 0.000 0.397 70 V N 0.982 120.905 119.914 0.015 0.000 2.815 70 V HA 0.441 4.561 4.120 0.000 0.000 0.314 70 V C -0.352 175.712 176.094 -0.050 0.000 1.064 70 V CA -0.955 61.347 62.300 0.005 0.000 0.952 70 V CB 1.974 33.811 31.823 0.023 0.000 1.020 70 V HN 0.629 nan 8.190 nan 0.000 0.439 71 Q N 2.363 122.118 119.800 -0.075 0.000 2.349 71 Q HA 0.363 4.703 4.340 0.000 0.000 0.254 71 Q C -0.970 174.874 176.000 -0.260 0.000 0.980 71 Q CA -0.295 55.413 55.803 -0.159 0.000 0.924 71 Q CB 1.049 29.726 28.738 -0.100 0.000 1.209 71 Q HN 0.969 nan 8.270 nan 0.000 0.445 72 D N 1.965 122.035 120.400 -0.549 0.000 2.616 72 D HA 0.844 5.484 4.640 0.000 0.000 0.260 72 D C -0.275 175.504 176.300 -0.868 0.000 1.158 72 D CA 0.623 54.238 54.000 -0.641 0.000 1.085 72 D CB 1.667 42.072 40.800 -0.659 0.000 1.222 72 D HN 0.777 nan 8.370 nan 0.000 0.626 73 G N -0.154 108.328 108.800 -0.529 0.000 2.384 73 G HA2 0.081 4.041 3.960 0.000 0.000 0.668 73 G HA3 0.081 4.041 3.960 0.000 0.000 0.668 73 G C -2.508 172.385 174.900 -0.012 0.000 1.280 73 G CA -0.502 44.517 45.100 -0.135 0.000 0.992 73 G HN 0.543 nan 8.290 nan 0.000 0.512 74 P HA 0.439 nan 4.420 nan 0.000 0.274 74 P C -0.370 177.061 177.300 0.218 0.000 1.246 74 P CA 0.324 63.497 63.100 0.122 0.000 0.795 74 P CB 0.890 32.635 31.700 0.075 0.000 1.006 75 D N -0.664 119.885 120.400 0.248 0.000 2.446 75 D HA 0.070 4.710 4.640 0.000 0.000 0.288 75 D C 1.257 177.603 176.300 0.077 0.000 1.195 75 D CA -0.269 53.831 54.000 0.167 0.000 1.095 75 D CB -0.193 40.646 40.800 0.066 0.000 1.153 75 D HN 0.360 nan 8.370 nan 0.000 0.568 76 E N -0.634 119.582 120.200 0.027 0.000 2.038 76 E HA -0.137 4.213 4.350 0.000 0.000 0.195 76 E C 1.088 177.702 176.600 0.024 0.000 1.000 76 E CA 1.041 57.451 56.400 0.017 0.000 0.803 76 E CB -0.271 29.426 29.700 -0.004 0.000 0.750 76 E HN 0.371 nan 8.360 nan 0.000 0.448 77 N N 0.044 118.759 118.700 0.025 0.000 2.421 77 N HA 0.020 4.760 4.740 0.000 0.000 0.201 77 N C 0.577 176.110 175.510 0.038 0.000 1.198 77 N CA 0.806 53.872 53.050 0.026 0.000 0.838 77 N CB 1.020 39.519 38.487 0.020 0.000 1.011 77 N HN 0.233 nan 8.380 nan 0.000 0.463 78 G N 1.008 109.839 108.800 0.050 0.000 2.246 78 G HA2 -0.232 3.728 3.960 0.000 0.000 0.273 78 G HA3 -0.232 3.728 3.960 0.000 0.000 0.273 78 G C -0.344 174.595 174.900 0.066 0.000 1.055 78 G CA -0.035 45.097 45.100 0.055 0.000 0.851 78 G HN 0.234 nan 8.290 nan 0.000 0.500 79 E N -0.573 119.684 120.200 0.096 0.000 2.191 79 E HA 0.588 4.938 4.350 0.000 0.000 0.274 79 E C 0.990 177.695 176.600 0.176 0.000 0.948 79 E CA -0.744 55.723 56.400 0.112 0.000 0.802 79 E CB 1.605 31.368 29.700 0.105 0.000 1.137 79 E HN 0.335 nan 8.360 nan 0.000 0.397 80 L N 2.503 123.793 121.223 0.113 0.000 2.466 80 L HA 0.432 4.772 4.340 0.000 0.000 0.257 80 L C 0.092 177.059 176.870 0.162 0.000 1.189 80 L CA -0.352 54.517 54.840 0.048 0.000 0.813 80 L CB 0.132 42.183 42.059 -0.014 0.000 1.118 80 L HN 0.497 nan 8.230 nan 0.000 0.471 81 F N -1.096 118.862 119.950 0.013 0.000 2.741 81 F HA 0.587 5.114 4.527 0.000 0.000 0.311 81 F C -1.164 174.644 175.800 0.013 0.000 1.149 81 F CA -1.433 56.574 58.000 0.011 0.000 0.930 81 F CB 0.900 39.905 39.000 0.009 0.000 1.312 81 F HN 0.069 nan 8.300 nan 0.000 0.450 82 M N 2.218 121.974 119.600 0.259 0.000 2.368 82 M HA 0.657 5.137 4.480 0.000 0.000 0.311 82 M C -0.375 176.090 176.300 0.275 0.000 1.168 82 M CA -0.342 55.041 55.300 0.139 0.000 1.044 82 M CB 1.663 34.322 32.600 0.098 0.000 1.506 82 M HN 0.942 nan 8.290 nan 0.000 0.475 83 R N 0.473 121.056 120.500 0.139 0.000 2.690 83 R HA 0.650 4.990 4.340 0.000 0.000 0.269 83 R C -3.230 173.110 176.300 0.067 0.000 1.037 83 R CA -1.429 54.763 56.100 0.153 0.000 0.877 83 R CB 1.275 31.706 30.300 0.218 0.000 1.255 83 R HN 0.315 nan 8.270 nan 0.000 0.467 84 P HA 0.121 nan 4.420 nan 0.000 0.275 84 P C -0.074 177.219 177.300 -0.011 0.000 1.228 84 P CA 0.068 63.171 63.100 0.006 0.000 0.786 84 P CB 1.069 32.769 31.700 -0.002 0.000 0.927 85 G N 2.750 111.519 108.800 -0.052 0.000 2.527 85 G HA2 0.307 4.267 3.960 0.000 0.000 0.248 85 G HA3 0.307 4.267 3.960 0.000 0.000 0.248 85 G C -0.431 174.405 174.900 -0.108 0.000 1.231 85 G CA -0.486 44.566 45.100 -0.080 0.000 0.838 85 G HN 0.431 nan 8.290 nan 0.000 0.570 86 K N 0.271 120.628 120.400 -0.073 0.000 2.295 86 K HA 0.333 4.653 4.320 0.000 0.000 0.239 86 K C 1.337 177.905 176.600 -0.052 0.000 0.991 86 K CA -0.852 55.401 56.287 -0.057 0.000 0.845 86 K CB 2.508 35.004 32.500 -0.007 0.000 1.197 86 K HN 0.462 nan 8.250 nan 0.000 0.441 87 I N -1.623 118.930 120.570 -0.028 0.000 3.241 87 I HA -0.167 4.003 4.170 0.000 0.000 0.280 87 I C 1.261 177.409 176.117 0.052 0.000 1.320 87 I CA 1.109 62.435 61.300 0.043 0.000 1.413 87 I CB -0.325 37.697 38.000 0.037 0.000 1.060 87 I HN 0.471 nan 8.210 nan 0.000 0.500 88 S N -1.031 114.680 115.700 0.019 0.000 2.548 88 S HA 0.133 4.603 4.470 0.000 0.000 0.215 88 S C 0.476 175.052 174.600 -0.039 0.000 0.976 88 S CA -0.484 57.701 58.200 -0.025 0.000 0.908 88 S CB -0.358 62.849 63.200 0.013 0.000 0.781 88 S HN 0.370 nan 8.310 nan 0.000 0.519 89 D N 1.320 121.763 120.400 0.071 0.000 2.339 89 D HA 0.320 4.960 4.640 0.000 0.000 0.245 89 D C -0.611 175.756 176.300 0.112 0.000 1.115 89 D CA 0.027 54.129 54.000 0.170 0.000 0.917 89 D CB 0.452 41.394 40.800 0.236 0.000 1.192 89 D HN 0.232 nan 8.370 nan 0.000 0.428 90 Y N 0.099 120.485 120.300 0.144 0.000 2.374 90 Y HA 0.206 4.757 4.550 0.000 0.000 0.322 90 Y C 0.783 176.784 175.900 0.168 0.000 1.275 90 Y CA -0.870 57.233 58.100 0.004 0.000 1.307 90 Y CB 0.427 38.828 38.460 -0.098 0.000 1.282 90 Y HN 0.165 nan 8.280 nan 0.000 0.509 91 F N 2.368 122.322 119.950 0.006 0.000 2.629 91 F HA 0.057 4.584 4.527 0.000 0.000 0.377 91 F C -1.797 174.091 175.800 0.147 0.000 1.101 91 F CA -2.710 55.288 58.000 -0.003 0.000 1.301 91 F CB -0.895 38.121 39.000 0.027 0.000 1.062 91 F HN 0.215 nan 8.300 nan 0.000 0.583 92 P HA 0.085 nan 4.420 nan 0.000 0.268 92 P C -0.629 176.758 177.300 0.146 0.000 1.205 92 P CA -0.255 62.976 63.100 0.218 0.000 0.771 92 P CB 0.460 32.263 31.700 0.172 0.000 0.858 93 K N 4.290 124.745 120.400 0.091 0.000 2.298 93 K HA 0.155 4.475 4.320 0.000 0.000 0.280 93 K C -1.550 175.016 176.600 -0.057 0.000 1.032 93 K CA -1.191 55.125 56.287 0.048 0.000 0.958 93 K CB 0.103 32.633 32.500 0.050 0.000 0.978 93 K HN 0.329 nan 8.250 nan 0.000 0.472 94 P HA -0.075 nan 4.420 nan 0.000 0.220 94 P C -0.838 176.022 177.300 -0.733 0.000 1.152 94 P CA 1.083 63.858 63.100 -0.540 0.000 0.812 94 P CB 0.256 31.490 31.700 -0.776 0.000 0.792 95 Y N -3.429 116.883 120.300 0.020 0.000 2.524 95 Y HA 0.338 4.888 4.550 0.000 0.000 0.347 95 Y C -1.628 174.282 175.900 0.016 0.000 1.005 95 Y CA -2.559 55.548 58.100 0.012 0.000 1.025 95 Y CB 0.311 38.775 38.460 0.005 0.000 1.275 95 Y HN -0.279 nan 8.280 nan 0.000 0.460 96 P HA -0.138 nan 4.420 nan 0.000 0.216 96 P C -0.815 176.536 177.300 0.085 0.000 1.153 96 P CA 1.689 64.846 63.100 0.093 0.000 0.858 96 P CB 0.206 31.951 31.700 0.075 0.000 0.789 97 N N -5.041 113.717 118.700 0.097 0.000 2.825 97 N HA 0.180 4.920 4.740 0.000 0.000 0.253 97 N C -2.594 172.948 175.510 0.053 0.000 1.426 97 N CA -2.043 51.046 53.050 0.065 0.000 0.851 97 N CB -0.170 38.339 38.487 0.037 0.000 1.470 97 N HN -0.256 nan 8.380 nan 0.000 0.517 98 P HA -0.175 nan 4.420 nan 0.000 0.216 98 P C 0.405 177.679 177.300 -0.044 0.000 1.150 98 P CA 1.552 64.655 63.100 0.005 0.000 0.837 98 P CB 0.353 32.065 31.700 0.021 0.000 0.786 99 E N 0.672 120.856 120.200 -0.026 0.000 2.058 99 E HA -0.144 4.206 4.350 0.000 0.000 0.194 99 E C 2.351 178.906 176.600 -0.075 0.000 0.997 99 E CA 1.866 58.243 56.400 -0.039 0.000 0.801 99 E CB -1.303 28.388 29.700 -0.016 0.000 0.746 99 E HN 0.268 nan 8.360 nan 0.000 0.450 100 A N 0.666 123.444 122.820 -0.069 0.000 1.969 100 A HA 0.011 4.331 4.320 0.000 0.000 0.218 100 A C 2.315 179.702 177.584 -0.328 0.000 1.169 100 A CA 1.631 53.610 52.037 -0.097 0.000 0.635 100 A CB -0.673 18.336 19.000 0.015 0.000 0.810 100 A HN 0.275 nan 8.150 nan 0.000 0.445 101 A N 0.096 122.638 122.820 -0.463 0.000 1.873 101 A HA -0.145 4.175 4.320 0.000 0.000 0.215 101 A C 2.249 179.481 177.584 -0.587 0.000 1.186 101 A CA 1.499 52.935 52.037 -1.001 0.000 0.616 101 A CB -0.446 18.246 19.000 -0.514 0.000 0.823 101 A HN 0.533 nan 8.150 nan 0.000 0.442 102 R N -0.516 119.814 120.500 -0.284 0.000 2.075 102 R HA -0.042 4.298 4.340 0.000 0.000 0.232 102 R C 2.445 178.654 176.300 -0.153 0.000 1.126 102 R CA 1.096 57.097 56.100 -0.165 0.000 0.963 102 R CB -0.516 29.733 30.300 -0.085 0.000 0.858 102 R HN 0.499 nan 8.270 nan 0.000 0.435 103 A N 1.164 123.891 122.820 -0.154 0.000 1.986 103 A HA -0.161 4.159 4.320 0.000 0.000 0.220 103 A C 2.061 179.582 177.584 -0.106 0.000 1.171 103 A CA 1.936 53.910 52.037 -0.105 0.000 0.640 103 A CB -0.409 18.540 19.000 -0.085 0.000 0.811 103 A HN 0.411 nan 8.150 nan 0.000 0.451 104 A N -1.763 120.947 122.820 -0.182 0.000 2.387 104 A HA 0.279 4.599 4.320 0.000 0.000 0.234 104 A C 0.798 178.325 177.584 -0.094 0.000 1.253 104 A CA -0.025 51.941 52.037 -0.117 0.000 0.894 104 A CB 0.003 18.948 19.000 -0.090 0.000 0.963 104 A HN 0.438 nan 8.150 nan 0.000 0.508 105 N N 1.010 119.644 118.700 -0.111 0.000 2.390 105 N HA 0.046 4.786 4.740 0.000 0.000 0.259 105 N C -0.886 174.604 175.510 -0.034 0.000 1.395 105 N CA -0.221 52.790 53.050 -0.066 0.000 0.852 105 N CB 0.403 38.835 38.487 -0.093 0.000 1.371 105 N HN 0.274 nan 8.380 nan 0.000 0.491 106 N N 0.789 119.473 118.700 -0.027 0.000 2.756 106 N HA -0.171 4.569 4.740 0.000 0.000 0.248 106 N C 0.910 176.416 175.510 -0.006 0.000 1.062 106 N CA 1.100 54.146 53.050 -0.006 0.000 0.696 106 N CB -1.353 37.145 38.487 0.018 0.000 0.946 106 N HN 0.622 nan 8.380 nan 0.000 0.548 107 G N -1.865 106.920 108.800 -0.025 0.000 2.196 107 G HA2 -0.218 3.742 3.960 0.000 0.000 0.268 107 G HA3 -0.218 3.742 3.960 0.000 0.000 0.268 107 G C 0.286 175.181 174.900 -0.008 0.000 0.975 107 G CA 1.151 46.241 45.100 -0.017 0.000 0.648 107 G HN 1.183 nan 8.290 nan 0.000 0.538 108 A N -0.536 122.277 122.820 -0.012 0.000 2.304 108 A HA 0.798 5.118 4.320 0.000 0.000 0.301 108 A C -0.189 177.382 177.584 -0.021 0.000 1.132 108 A CA -0.380 51.660 52.037 0.005 0.000 0.819 108 A CB 1.320 20.327 19.000 0.013 0.000 1.094 108 A HN 1.315 nan 8.150 nan 0.000 0.492 109 L N 4.428 125.659 121.223 0.013 0.000 2.295 109 L HA 0.488 4.828 4.340 0.000 0.000 0.281 109 L C -2.227 174.674 176.870 0.052 0.000 1.018 109 L CA -2.137 52.709 54.840 0.009 0.000 0.841 109 L CB 1.190 43.269 42.059 0.033 0.000 1.218 109 L HN 0.454 nan 8.230 nan 0.000 0.424 110 P HA 0.261 nan 4.420 nan 0.000 0.276 110 P C -2.703 174.715 177.300 0.196 0.000 1.264 110 P CA -1.107 62.008 63.100 0.026 0.000 0.769 110 P CB 0.184 31.657 31.700 -0.378 0.000 0.840 111 P HA 0.075 nan 4.420 nan 0.000 0.272 111 P C -0.233 177.280 177.300 0.354 0.000 1.223 111 P CA -0.027 63.245 63.100 0.286 0.000 0.784 111 P CB 0.721 32.563 31.700 0.236 0.000 0.923 112 D N 0.744 121.299 120.400 0.259 0.000 2.455 112 D HA 0.014 4.654 4.640 0.000 0.000 0.241 112 D C 0.915 177.330 176.300 0.191 0.000 1.138 112 D CA -0.012 54.134 54.000 0.244 0.000 0.877 112 D CB 0.201 41.132 40.800 0.218 0.000 1.187 112 D HN 0.240 nan 8.370 nan 0.000 0.451 113 L N 2.715 124.024 121.223 0.143 0.000 2.592 113 L HA 0.048 4.388 4.340 0.000 0.000 0.227 113 L C 2.021 178.853 176.870 -0.063 0.000 1.127 113 L CA -0.152 54.705 54.840 0.028 0.000 0.884 113 L CB -0.108 41.947 42.059 -0.007 0.000 1.065 113 L HN 0.412 nan 8.230 nan 0.000 0.457 114 S N -0.079 115.590 115.700 -0.052 0.000 2.374 114 S HA -0.194 4.276 4.470 0.000 0.000 0.227 114 S C 1.182 175.461 174.600 -0.535 0.000 1.037 114 S CA 1.720 59.757 58.200 -0.272 0.000 1.024 114 S CB -0.204 62.940 63.200 -0.093 0.000 0.861 114 S HN 0.484 nan 8.310 nan 0.000 0.456 115 Y N -0.803 119.439 120.300 -0.097 0.000 2.641 115 Y HA 0.392 4.942 4.550 0.000 0.000 0.248 115 Y C 1.364 177.209 175.900 -0.092 0.000 1.170 115 Y CA -0.772 57.247 58.100 -0.136 0.000 1.201 115 Y CB 0.031 38.393 38.460 -0.164 0.000 1.232 115 Y HN 0.080 nan 8.280 nan 0.000 0.537 116 I N 0.735 121.326 120.570 0.034 0.000 2.145 116 I HA -0.288 3.882 4.170 0.000 0.000 0.244 116 I C 2.334 178.477 176.117 0.043 0.000 1.075 116 I CA 1.868 63.198 61.300 0.050 0.000 1.332 116 I CB -0.405 37.618 38.000 0.039 0.000 1.033 116 I HN 0.183 nan 8.210 nan 0.000 0.410 117 V N -1.254 118.658 119.914 -0.004 0.000 3.383 117 V HA -0.050 4.070 4.120 0.000 0.000 0.272 117 V C 1.550 177.634 176.094 -0.016 0.000 1.181 117 V CA 1.824 64.120 62.300 -0.006 0.000 1.171 117 V CB -1.084 30.691 31.823 -0.080 0.000 0.800 117 V HN 0.441 nan 8.190 nan 0.000 0.515 118 N N 0.395 119.089 118.700 -0.011 0.000 2.210 118 N HA 0.383 5.123 4.740 0.000 0.000 0.203 118 N C 1.443 176.913 175.510 -0.066 0.000 1.175 118 N CA 0.922 53.950 53.050 -0.036 0.000 0.894 118 N CB 0.893 39.373 38.487 -0.011 0.000 1.041 118 N HN 0.577 nan 8.380 nan 0.000 0.506 119 A N 0.191 122.994 122.820 -0.029 0.000 2.275 119 A HA 0.240 4.561 4.320 0.000 0.000 0.212 119 A C 0.384 177.925 177.584 -0.071 0.000 1.201 119 A CA 0.345 52.353 52.037 -0.048 0.000 0.843 119 A CB 0.291 19.298 19.000 0.011 0.000 0.873 119 A HN -0.106 nan 8.150 nan 0.000 0.492 120 R N 0.025 120.477 120.500 -0.080 0.000 2.628 120 R HA 0.367 4.707 4.340 0.000 0.000 0.288 120 R C -1.522 174.695 176.300 -0.139 0.000 0.980 120 R CA -0.645 55.383 56.100 -0.121 0.000 0.891 120 R CB 0.652 30.918 30.300 -0.057 0.000 1.188 120 R HN 0.432 nan 8.270 nan 0.000 0.450 121 H N -0.229 118.740 119.070 -0.167 0.000 2.815 121 H HA 0.277 4.833 4.556 0.000 0.000 0.350 121 H C 1.455 176.745 175.328 -0.063 0.000 1.080 121 H CA 2.084 58.068 56.048 -0.106 0.000 1.433 121 H CB 0.774 30.462 29.762 -0.123 0.000 1.432 121 H HN 0.920 nan 8.280 nan 0.000 0.592 122 G N 1.340 110.231 108.800 0.151 0.000 2.254 122 G HA2 -0.197 3.763 3.960 0.000 0.000 0.225 122 G HA3 -0.197 3.763 3.960 0.000 0.000 0.225 122 G C 1.019 176.056 174.900 0.228 0.000 1.003 122 G CA 0.305 45.537 45.100 0.219 0.000 0.622 122 G HN 1.318 nan 8.290 nan 0.000 0.507 123 G N 1.259 110.155 108.800 0.161 0.000 2.614 123 G HA2 -0.234 3.726 3.960 0.000 0.000 0.303 123 G HA3 -0.234 3.726 3.960 0.000 0.000 0.303 123 G C 1.198 176.190 174.900 0.153 0.000 1.270 123 G CA 1.856 47.022 45.100 0.110 0.000 0.988 123 G HN 1.650 nan 8.290 nan 0.000 0.551 124 E N 0.622 120.821 120.200 -0.002 0.000 2.204 124 E HA -0.130 4.220 4.350 0.000 0.000 0.195 124 E C 1.696 178.495 176.600 0.332 0.000 0.990 124 E CA 1.864 58.227 56.400 -0.062 0.000 0.821 124 E CB -0.407 28.838 29.700 -0.758 0.000 0.750 124 E HN 0.571 nan 8.360 nan 0.000 0.477 125 D N 0.345 121.036 120.400 0.486 0.000 2.178 125 D HA -0.140 4.500 4.640 0.000 0.000 0.201 125 D C 1.728 178.301 176.300 0.455 0.000 0.980 125 D CA 0.925 55.326 54.000 0.668 0.000 0.842 125 D CB -0.396 40.763 40.800 0.598 0.000 0.948 125 D HN 0.302 nan 8.370 nan 0.000 0.472 126 Y N 1.553 121.997 120.300 0.241 0.000 2.153 126 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 126 Y C 2.189 178.162 175.900 0.121 0.000 1.127 126 Y CA 1.050 59.238 58.100 0.148 0.000 1.131 126 Y CB -0.532 38.015 38.460 0.145 0.000 0.995 126 Y HN -0.224 nan 8.280 nan 0.000 0.505 127 V N 0.466 120.368 119.914 -0.020 0.000 2.392 127 V HA -0.304 3.816 4.120 0.000 0.000 0.249 127 V C 2.223 178.281 176.094 -0.059 0.000 1.059 127 V CA 2.179 64.411 62.300 -0.114 0.000 1.051 127 V CB -1.115 30.748 31.823 0.067 0.000 0.658 127 V HN 0.515 nan 8.190 nan 0.000 0.455 128 F N 1.083 120.996 119.950 -0.061 0.000 2.128 128 F HA -0.133 4.395 4.527 0.000 0.000 0.295 128 F C 2.620 178.301 175.800 -0.199 0.000 1.100 128 F CA 1.800 59.744 58.000 -0.093 0.000 1.260 128 F CB -0.300 38.639 39.000 -0.101 0.000 1.009 128 F HN 0.049 nan 8.300 nan 0.000 0.476 129 S N 0.824 116.446 115.700 -0.129 0.000 2.370 129 S HA -0.223 4.247 4.470 0.000 0.000 0.226 129 S C 1.911 176.223 174.600 -0.481 0.000 1.033 129 S CA 1.534 59.468 58.200 -0.443 0.000 1.011 129 S CB -0.742 61.874 63.200 -0.972 0.000 0.852 129 S HN 0.404 nan 8.310 nan 0.000 0.457 130 L N 1.702 122.643 121.223 -0.471 0.000 1.994 130 L HA -0.036 4.304 4.340 0.000 0.000 0.208 130 L C 2.052 178.752 176.870 -0.284 0.000 1.071 130 L CA 1.612 56.234 54.840 -0.363 0.000 0.745 130 L CB -0.524 41.242 42.059 -0.487 0.000 0.892 130 L HN 0.278 nan 8.230 nan 0.000 0.431 131 L N -0.916 120.177 121.223 -0.217 0.000 2.042 131 L HA -0.200 4.140 4.340 0.000 0.000 0.210 131 L C 2.097 178.938 176.870 -0.048 0.000 1.076 131 L CA 1.883 56.679 54.840 -0.072 0.000 0.749 131 L CB -1.093 40.894 42.059 -0.120 0.000 0.893 131 L HN 0.537 nan 8.230 nan 0.000 0.432 132 T N -4.340 110.068 114.554 -0.243 0.000 3.163 132 T HA 0.157 4.507 4.350 0.000 0.000 0.252 132 T C 1.255 175.946 174.700 -0.015 0.000 1.056 132 T CA 0.347 62.342 62.100 -0.174 0.000 0.947 132 T CB 0.343 68.959 68.868 -0.420 0.000 1.016 132 T HN 0.296 nan 8.240 nan 0.000 0.554 133 G N -0.147 108.661 108.800 0.014 0.000 3.277 133 G HA2 0.288 4.248 3.960 0.000 0.000 0.243 133 G HA3 0.288 4.248 3.960 0.000 0.000 0.243 133 G C -0.243 174.713 174.900 0.093 0.000 1.107 133 G CA -0.624 44.558 45.100 0.137 0.000 0.771 133 G HN 0.504 nan 8.290 nan 0.000 0.544 134 Y N 0.651 121.006 120.300 0.092 0.000 2.597 134 Y HA 0.334 4.884 4.550 0.000 0.000 0.336 134 Y C 1.239 177.220 175.900 0.135 0.000 1.216 134 Y CA -0.162 58.002 58.100 0.107 0.000 1.463 134 Y CB 0.491 39.000 38.460 0.082 0.000 1.303 134 Y HN 0.351 nan 8.280 nan 0.000 0.576 135 C N -0.037 119.472 119.300 0.348 0.000 3.259 135 C HA 0.371 4.831 4.460 0.000 0.000 0.344 135 C C -1.352 173.808 174.990 0.282 0.000 1.401 135 C CA -1.429 57.746 59.018 0.263 0.000 1.219 135 C CB 1.125 28.988 27.740 0.205 0.000 1.521 135 C HN 0.701 nan 8.230 nan 0.000 0.455 136 D N 3.146 123.621 120.400 0.125 0.000 2.382 136 D HA 0.386 5.026 4.640 0.000 0.000 0.245 136 D C -2.029 174.128 176.300 -0.239 0.000 1.120 136 D CA 0.030 54.032 54.000 0.003 0.000 0.890 136 D CB 1.052 41.840 40.800 -0.020 0.000 1.201 136 D HN 0.592 nan 8.370 nan 0.000 0.433 137 P HA 0.128 nan 4.420 nan 0.000 0.269 137 P C -2.357 174.643 177.300 -0.500 0.000 1.209 137 P CA -0.922 61.556 63.100 -1.037 0.000 0.776 137 P CB 0.020 31.286 31.700 -0.724 0.000 0.876 138 P HA 0.135 nan 4.420 nan 0.000 0.274 138 P C -0.315 176.898 177.300 -0.145 0.000 1.246 138 P CA -0.342 62.641 63.100 -0.195 0.000 0.795 138 P CB 0.427 32.053 31.700 -0.124 0.000 1.006 139 A N 0.279 123.046 122.820 -0.088 0.000 2.561 139 A HA 0.369 4.689 4.320 0.000 0.000 0.234 139 A C 1.479 179.032 177.584 -0.051 0.000 1.055 139 A CA 0.933 52.932 52.037 -0.063 0.000 0.756 139 A CB -1.502 17.473 19.000 -0.042 0.000 0.986 139 A HN 0.961 nan 8.150 nan 0.000 0.505 140 G N 0.482 109.257 108.800 -0.042 0.000 2.217 140 G HA2 -0.159 3.801 3.960 0.000 0.000 0.246 140 G HA3 -0.159 3.801 3.960 0.000 0.000 0.246 140 G C 0.177 175.063 174.900 -0.024 0.000 0.990 140 G CA 0.200 45.284 45.100 -0.027 0.000 0.627 140 G HN 1.563 nan 8.290 nan 0.000 0.522 141 V N 1.695 121.582 119.914 -0.045 0.000 2.435 141 V HA 0.683 4.803 4.120 0.000 0.000 0.290 141 V C 0.522 176.593 176.094 -0.037 0.000 1.030 141 V CA -0.270 62.011 62.300 -0.033 0.000 0.881 141 V CB 1.692 33.483 31.823 -0.054 0.000 0.983 141 V HN 1.136 nan 8.190 nan 0.000 0.445 142 V N 3.364 123.281 119.914 0.005 0.000 2.487 142 V HA 0.705 4.825 4.120 0.000 0.000 0.298 142 V C -0.454 175.670 176.094 0.050 0.000 1.028 142 V CA -0.705 61.601 62.300 0.010 0.000 0.860 142 V CB 1.655 33.482 31.823 0.007 0.000 0.991 142 V HN 0.456 nan 8.190 nan 0.000 0.427 143 V N 6.452 126.402 119.914 0.059 0.000 2.406 143 V HA 0.421 4.541 4.120 0.000 0.000 0.272 143 V C 0.888 177.013 176.094 0.051 0.000 1.043 143 V CA -0.507 61.851 62.300 0.096 0.000 0.915 143 V CB 1.074 32.976 31.823 0.132 0.000 0.988 143 V HN 1.164 nan 8.190 nan 0.000 0.466 144 R N 4.032 124.566 120.500 0.055 0.000 2.679 144 R HA 0.157 4.497 4.340 0.000 0.000 0.268 144 R C 0.344 176.654 176.300 0.016 0.000 1.044 144 R CA -0.340 55.780 56.100 0.034 0.000 1.105 144 R CB 0.713 31.038 30.300 0.041 0.000 0.989 144 R HN 0.796 nan 8.270 nan 0.000 0.447 145 E N 1.510 121.710 120.200 0.001 0.000 2.608 145 E HA -0.089 4.261 4.350 0.000 0.000 0.259 145 E C 0.504 177.098 176.600 -0.010 0.000 0.951 145 E CA 1.475 57.864 56.400 -0.017 0.000 0.945 145 E CB 0.071 29.765 29.700 -0.011 0.000 0.916 145 E HN 0.888 nan 8.360 nan 0.000 0.477 146 G N 3.624 112.402 108.800 -0.037 0.000 2.254 146 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 146 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 146 G C 0.137 175.068 174.900 0.052 0.000 1.003 146 G CA 0.121 45.226 45.100 0.008 0.000 0.622 146 G HN 0.469 nan 8.290 nan 0.000 0.507 147 L N 1.316 122.553 121.223 0.024 0.000 2.352 147 L HA 0.653 4.993 4.340 0.000 0.000 0.269 147 L C 0.294 177.175 176.870 0.019 0.000 1.034 147 L CA -1.101 53.810 54.840 0.120 0.000 0.806 147 L CB 1.324 43.454 42.059 0.117 0.000 1.244 147 L HN 0.174 nan 8.230 nan 0.000 0.447 148 H N 0.298 119.432 119.070 0.107 0.000 2.572 148 H HA 0.207 4.763 4.556 0.000 0.000 0.359 148 H C -1.400 174.065 175.328 0.229 0.000 1.134 148 H CA -0.630 55.522 56.048 0.174 0.000 1.187 148 H CB 2.453 32.319 29.762 0.173 0.000 1.597 148 H HN 0.431 nan 8.280 nan 0.000 0.524 149 Y N 2.896 123.348 120.300 0.254 0.000 2.377 149 Y HA 0.076 4.626 4.550 0.000 0.000 0.330 149 Y C -0.125 175.886 175.900 0.184 0.000 1.108 149 Y CA 0.137 58.349 58.100 0.187 0.000 1.308 149 Y CB 0.437 38.969 38.460 0.120 0.000 1.216 149 Y HN 0.555 nan 8.280 nan 0.000 0.518 150 N N 7.859 126.209 118.700 -0.583 0.000 2.478 150 N HA 0.228 4.968 4.740 0.000 0.000 0.291 150 N C -2.505 172.641 175.510 -0.606 0.000 1.090 150 N CA -1.768 50.994 53.050 -0.480 0.000 0.911 150 N CB 2.602 40.797 38.487 -0.488 0.000 1.546 150 N HN 0.328 nan 8.380 nan 0.000 0.500 151 P HA -0.065 nan 4.420 nan 0.000 0.221 151 P C 0.744 177.862 177.300 -0.302 0.000 1.150 151 P CA 1.036 63.907 63.100 -0.383 0.000 0.800 151 P CB 0.230 31.771 31.700 -0.264 0.000 0.787 152 Y N -1.521 118.755 120.300 -0.040 0.000 2.561 152 Y HA 0.130 4.680 4.550 0.000 0.000 0.291 152 Y C 1.324 177.367 175.900 0.239 0.000 1.141 152 Y CA -0.042 58.111 58.100 0.090 0.000 1.303 152 Y CB -0.733 37.752 38.460 0.042 0.000 1.015 152 Y HN -0.136 nan 8.280 nan 0.000 0.547 153 F N 3.988 123.995 119.950 0.095 0.000 2.396 153 F HA 0.385 4.912 4.527 0.000 0.000 0.343 153 F C -2.269 173.573 175.800 0.070 0.000 1.104 153 F CA -3.948 54.130 58.000 0.130 0.000 1.161 153 F CB 0.644 39.658 39.000 0.024 0.000 1.146 153 F HN -0.214 nan 8.300 nan 0.000 0.522 154 P HA 0.172 nan 4.420 nan 0.000 0.267 154 P C 0.416 177.518 177.300 -0.330 0.000 1.205 154 P CA 1.061 63.931 63.100 -0.383 0.000 0.765 154 P CB 0.871 32.331 31.700 -0.401 0.000 0.828 155 G N 3.193 111.928 108.800 -0.108 0.000 2.253 155 G HA2 -0.332 3.628 3.960 0.000 0.000 0.251 155 G HA3 -0.332 3.628 3.960 0.000 0.000 0.251 155 G C 0.639 175.581 174.900 0.071 0.000 0.998 155 G CA 0.529 45.629 45.100 0.000 0.000 0.621 155 G HN 0.440 nan 8.290 nan 0.000 0.524 156 Q N -2.267 117.563 119.800 0.049 0.000 2.284 156 Q HA -0.190 4.150 4.340 0.000 0.000 0.205 156 Q C 0.852 176.809 176.000 -0.072 0.000 0.682 156 Q CA 2.408 58.147 55.803 -0.106 0.000 1.401 156 Q CB -2.091 26.492 28.738 -0.258 0.000 1.643 156 Q HN 2.253 nan 8.270 nan 0.000 0.717 157 A N 0.364 123.312 122.820 0.214 0.000 2.394 157 A HA 0.677 4.997 4.320 0.000 0.000 0.333 157 A C -0.378 177.333 177.584 0.212 0.000 1.397 157 A CA -0.493 51.669 52.037 0.208 0.000 0.884 157 A CB 0.442 19.567 19.000 0.208 0.000 1.147 157 A HN 0.342 nan 8.150 nan 0.000 0.505 158 I N 1.977 122.540 120.570 -0.011 0.000 2.566 158 I HA 0.511 4.681 4.170 0.000 0.000 0.303 158 I C 1.260 177.318 176.117 -0.099 0.000 0.983 158 I CA -0.259 60.782 61.300 -0.431 0.000 1.235 158 I CB 1.910 39.462 38.000 -0.747 0.000 1.386 158 I HN 0.562 nan 8.210 nan 0.000 0.494 159 G N 6.281 114.994 108.800 -0.146 0.000 2.985 159 G HA2 0.054 4.014 3.960 0.000 0.000 0.209 159 G HA3 0.054 4.014 3.960 0.000 0.000 0.209 159 G C 0.421 175.303 174.900 -0.030 0.000 1.165 159 G CA -0.238 44.864 45.100 0.003 0.000 0.776 159 G HN 0.530 nan 8.290 nan 0.000 0.541 160 M N 1.999 121.540 119.600 -0.098 0.000 2.088 160 M HA 0.700 5.180 4.480 0.000 0.000 0.346 160 M C 0.166 176.265 176.300 -0.335 0.000 1.111 160 M CA -0.701 54.525 55.300 -0.124 0.000 1.017 160 M CB 1.313 33.909 32.600 -0.008 0.000 1.568 160 M HN 0.029 nan 8.290 nan 0.000 0.445 161 A N 6.559 128.993 122.820 -0.644 0.000 2.445 161 A HA 0.459 4.779 4.320 0.000 0.000 0.242 161 A C -2.469 174.708 177.584 -0.679 0.000 1.075 161 A CA -1.147 50.258 52.037 -1.053 0.000 0.777 161 A CB -0.727 17.871 19.000 -0.669 0.000 1.013 161 A HN 0.642 nan 8.150 nan 0.000 0.493 162 P HA -0.003 nan 4.420 nan 0.000 0.255 162 P C -1.669 175.452 177.300 -0.299 0.000 1.173 162 P CA -0.418 62.150 63.100 -0.887 0.000 0.780 162 P CB 0.216 31.461 31.700 -0.758 0.000 0.758 163 P HA -0.036 nan 4.420 nan 0.000 0.222 163 P C 0.366 177.600 177.300 -0.111 0.000 1.153 163 P CA 1.196 64.247 63.100 -0.082 0.000 0.798 163 P CB 0.286 31.974 31.700 -0.020 0.000 0.796 164 I N -2.762 117.751 120.570 -0.095 0.000 2.689 164 I HA 0.658 4.828 4.170 0.000 0.000 0.299 164 I C -1.131 174.952 176.117 -0.057 0.000 1.059 164 I CA -1.733 59.452 61.300 -0.191 0.000 1.055 164 I CB 2.225 40.133 38.000 -0.153 0.000 1.243 164 I HN -0.170 nan 8.210 nan 0.000 0.425 165 Y N 1.002 121.262 120.300 -0.067 0.000 2.625 165 Y HA 0.502 5.052 4.550 0.000 0.000 0.338 165 Y C -0.701 175.163 175.900 -0.059 0.000 1.123 165 Y CA -1.434 56.631 58.100 -0.057 0.000 1.046 165 Y CB 0.499 38.924 38.460 -0.058 0.000 1.299 165 Y HN 0.509 nan 8.280 nan 0.000 0.464 166 N N 2.260 121.066 118.700 0.178 0.000 2.293 166 N HA -0.077 4.663 4.740 0.000 0.000 0.253 166 N C -0.179 175.388 175.510 0.095 0.000 1.248 166 N CA 1.599 54.698 53.050 0.083 0.000 0.845 166 N CB 0.228 38.756 38.487 0.070 0.000 1.073 166 N HN 0.955 nan 8.380 nan 0.000 0.464 167 E N -0.308 119.879 120.200 -0.021 0.000 3.065 167 E HA -0.271 4.079 4.350 0.000 0.000 0.277 167 E C 0.840 177.403 176.600 -0.062 0.000 1.008 167 E CA 0.180 56.553 56.400 -0.046 0.000 0.864 167 E CB -1.264 28.442 29.700 0.009 0.000 1.439 167 E HN 0.650 nan 8.360 nan 0.000 0.445 168 I N 0.638 121.092 120.570 -0.194 0.000 2.850 168 I HA -0.087 4.083 4.170 0.000 0.000 0.266 168 I C 0.949 176.905 176.117 -0.269 0.000 1.257 168 I CA 1.000 62.057 61.300 -0.406 0.000 1.465 168 I CB 0.119 37.480 38.000 -1.066 0.000 1.091 168 I HN 0.266 nan 8.210 nan 0.000 0.467 169 L N -1.970 119.102 121.223 -0.252 0.000 2.765 169 L HA 0.584 4.924 4.340 0.000 0.000 0.263 169 L C -1.707 175.012 176.870 -0.252 0.000 1.068 169 L CA -0.939 53.763 54.840 -0.231 0.000 0.903 169 L CB 1.891 43.791 42.059 -0.264 0.000 1.512 169 L HN -0.192 nan 8.230 nan 0.000 0.404 170 E N 0.788 120.871 120.200 -0.194 0.000 2.199 170 E HA 0.386 4.736 4.350 0.000 0.000 0.265 170 E C -1.820 174.727 176.600 -0.088 0.000 0.882 170 E CA -0.562 55.746 56.400 -0.153 0.000 0.759 170 E CB 2.278 31.941 29.700 -0.062 0.000 1.148 170 E HN 0.485 nan 8.360 nan 0.000 0.412 171 Y N 1.980 122.267 120.300 -0.021 0.000 2.402 171 Y HA -0.034 4.516 4.550 0.000 0.000 0.333 171 Y C 1.233 177.126 175.900 -0.012 0.000 1.076 171 Y CA -0.625 57.465 58.100 -0.017 0.000 1.299 171 Y CB 0.558 39.011 38.460 -0.011 0.000 1.197 171 Y HN 0.629 nan 8.280 nan 0.000 0.517 172 D N -0.480 120.018 120.400 0.164 0.000 2.371 172 D HA -0.164 4.476 4.640 0.000 0.000 0.234 172 D C 0.709 177.044 176.300 0.058 0.000 1.049 172 D CA 0.547 54.597 54.000 0.084 0.000 0.907 172 D CB -0.103 40.732 40.800 0.059 0.000 0.891 172 D HN 0.605 nan 8.370 nan 0.000 0.531 173 D N -0.686 119.752 120.400 0.065 0.000 2.369 173 D HA 0.110 4.750 4.640 0.000 0.000 0.211 173 D C 1.544 177.865 176.300 0.035 0.000 1.077 173 D CA 0.299 54.309 54.000 0.016 0.000 0.842 173 D CB -0.291 40.486 40.800 -0.039 0.000 0.947 173 D HN 0.236 nan 8.370 nan 0.000 0.509 174 G N 0.275 109.122 108.800 0.077 0.000 2.137 174 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 174 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 174 G C 0.174 175.131 174.900 0.094 0.000 1.002 174 G CA 0.345 45.489 45.100 0.073 0.000 0.702 174 G HN 0.427 nan 8.290 nan 0.000 0.515 175 T N 1.649 116.299 114.554 0.159 0.000 2.889 175 T HA 0.495 4.845 4.350 0.000 0.000 0.291 175 T C -2.163 172.677 174.700 0.233 0.000 0.995 175 T CA -0.737 61.471 62.100 0.180 0.000 1.092 175 T CB 1.600 70.558 68.868 0.150 0.000 0.954 175 T HN 0.038 nan 8.240 nan 0.000 0.506 176 P HA 0.235 nan 4.420 nan 0.000 0.269 176 P C -0.623 176.733 177.300 0.093 0.000 1.263 176 P CA -0.245 62.910 63.100 0.092 0.000 0.813 176 P CB 0.069 31.810 31.700 0.068 0.000 0.868 177 A N 3.564 126.377 122.820 -0.013 0.000 3.052 177 A HA 0.210 4.530 4.320 0.000 0.000 0.266 177 A C 0.937 178.477 177.584 -0.074 0.000 1.855 177 A CA -0.051 51.892 52.037 -0.158 0.000 1.473 177 A CB -1.242 17.513 19.000 -0.408 0.000 1.038 177 A HN 0.508 nan 8.150 nan 0.000 0.619 178 T N -1.667 112.893 114.554 0.010 0.000 2.849 178 T HA 0.316 4.666 4.350 0.000 0.000 0.284 178 T C 1.287 175.998 174.700 0.018 0.000 1.004 178 T CA -0.338 61.776 62.100 0.023 0.000 1.021 178 T CB 0.780 69.678 68.868 0.050 0.000 1.013 178 T HN 0.426 nan 8.240 nan 0.000 0.527 179 M N 1.343 120.955 119.600 0.019 0.000 2.086 179 M HA -0.149 4.331 4.480 0.000 0.000 0.261 179 M C 2.365 178.672 176.300 0.011 0.000 1.067 179 M CA 2.439 57.740 55.300 0.003 0.000 1.116 179 M CB -0.573 32.035 32.600 0.013 0.000 1.348 179 M HN 0.914 nan 8.290 nan 0.000 0.407 180 S N -0.529 115.193 115.700 0.037 0.000 2.423 180 S HA -0.211 4.259 4.470 0.000 0.000 0.231 180 S C 1.693 176.415 174.600 0.204 0.000 1.014 180 S CA 1.316 59.568 58.200 0.086 0.000 0.965 180 S CB -0.482 62.800 63.200 0.137 0.000 0.785 180 S HN 0.616 nan 8.310 nan 0.000 0.495 181 Q N 1.671 121.566 119.800 0.159 0.000 2.079 181 Q HA 0.062 4.402 4.340 0.000 0.000 0.200 181 Q C 1.888 178.039 176.000 0.253 0.000 0.974 181 Q CA 1.755 57.675 55.803 0.195 0.000 0.840 181 Q CB -0.678 28.178 28.738 0.196 0.000 0.898 181 Q HN 0.687 nan 8.270 nan 0.000 0.430 182 I N 0.302 120.993 120.570 0.203 0.000 2.099 182 I HA -0.315 3.855 4.170 0.000 0.000 0.239 182 I C 2.270 178.512 176.117 0.208 0.000 1.066 182 I CA 1.154 62.577 61.300 0.204 0.000 1.324 182 I CB -0.646 37.367 38.000 0.021 0.000 1.037 182 I HN 0.367 nan 8.210 nan 0.000 0.401 183 A N 0.573 123.492 122.820 0.165 0.000 1.917 183 A HA -0.288 4.032 4.320 0.000 0.000 0.219 183 A C 2.404 180.268 177.584 0.467 0.000 1.182 183 A CA 1.950 54.111 52.037 0.206 0.000 0.633 183 A CB -0.611 18.335 19.000 -0.091 0.000 0.819 183 A HN 0.310 nan 8.150 nan 0.000 0.448 184 K N -0.233 120.497 120.400 0.550 0.000 2.032 184 K HA -0.213 4.107 4.320 0.000 0.000 0.209 184 K C 1.420 178.233 176.600 0.355 0.000 1.048 184 K CA 2.036 58.560 56.287 0.395 0.000 0.927 184 K CB -0.492 32.100 32.500 0.152 0.000 0.712 184 K HN 0.450 nan 8.250 nan 0.000 0.441 185 D N 0.518 121.079 120.400 0.269 0.000 2.097 185 D HA -0.144 4.496 4.640 0.000 0.000 0.195 185 D C 1.916 178.360 176.300 0.240 0.000 0.989 185 D CA 0.883 55.006 54.000 0.206 0.000 0.827 185 D CB -0.383 40.495 40.800 0.130 0.000 0.966 185 D HN 0.041 nan 8.370 nan 0.000 0.456 186 V N 0.408 120.471 119.914 0.249 0.000 2.490 186 V HA -0.226 3.894 4.120 0.000 0.000 0.250 186 V C 2.368 178.631 176.094 0.281 0.000 1.061 186 V CA 1.373 63.837 62.300 0.273 0.000 1.064 186 V CB -0.273 31.676 31.823 0.209 0.000 0.670 186 V HN 0.269 nan 8.190 nan 0.000 0.461 187 C N -0.588 118.858 119.300 0.245 0.000 2.446 187 C HA -0.111 4.349 4.460 0.000 0.000 0.277 187 C C 2.796 177.774 174.990 -0.021 0.000 1.275 187 C CA 1.679 60.771 59.018 0.123 0.000 1.727 187 C CB -1.217 26.660 27.740 0.228 0.000 2.010 187 C HN 0.648 nan 8.230 nan 0.000 0.486 188 T N 0.883 115.495 114.554 0.096 0.000 2.746 188 T HA -0.167 4.183 4.350 0.000 0.000 0.267 188 T C 1.474 176.186 174.700 0.018 0.000 1.039 188 T CA 1.597 63.716 62.100 0.031 0.000 1.142 188 T CB -0.428 68.551 68.868 0.185 0.000 0.866 188 T HN 0.555 nan 8.240 nan 0.000 0.444 189 F N 1.911 121.868 119.950 0.011 0.000 2.134 189 F HA -0.028 4.499 4.527 0.000 0.000 0.299 189 F C 1.880 177.731 175.800 0.084 0.000 1.097 189 F CA 1.056 59.096 58.000 0.066 0.000 1.264 189 F CB -0.588 38.476 39.000 0.107 0.000 1.001 189 F HN 0.051 nan 8.300 nan 0.000 0.479 190 L N 0.005 121.151 121.223 -0.129 0.000 2.079 190 L HA -0.230 4.110 4.340 0.000 0.000 0.210 190 L C 2.647 179.325 176.870 -0.320 0.000 1.081 190 L CA 1.481 56.159 54.840 -0.271 0.000 0.752 190 L CB -0.722 41.281 42.059 -0.093 0.000 0.896 190 L HN 0.147 nan 8.230 nan 0.000 0.433 191 R N 0.089 120.408 120.500 -0.302 0.000 2.070 191 R HA -0.255 4.085 4.340 0.000 0.000 0.233 191 R C 2.050 178.145 176.300 -0.342 0.000 1.137 191 R CA 1.944 57.821 56.100 -0.371 0.000 0.945 191 R CB -1.218 28.719 30.300 -0.604 0.000 0.845 191 R HN 0.439 nan 8.270 nan 0.000 0.430 192 W N 0.728 121.734 121.300 -0.490 0.000 2.363 192 W HA -0.062 4.598 4.660 0.000 0.000 0.296 192 W C 1.924 178.175 176.519 -0.446 0.000 1.212 192 W CA 2.354 59.443 57.345 -0.428 0.000 1.260 192 W CB -0.525 28.705 29.460 -0.384 0.000 1.131 192 W HN 0.228 nan 8.180 nan 0.000 0.530 193 A N 0.505 122.951 122.820 -0.623 0.000 1.972 193 A HA -0.001 4.319 4.320 0.000 0.000 0.219 193 A C 2.059 179.175 177.584 -0.779 0.000 1.169 193 A CA 2.149 53.673 52.037 -0.855 0.000 0.635 193 A CB -1.334 17.220 19.000 -0.744 0.000 0.810 193 A HN 0.404 nan 8.150 nan 0.000 0.446 194 A N -0.015 122.447 122.820 -0.597 0.000 1.970 194 A HA 0.083 4.403 4.320 0.000 0.000 0.216 194 A C 0.881 178.224 177.584 -0.401 0.000 1.170 194 A CA 1.147 52.877 52.037 -0.511 0.000 0.645 194 A CB -0.166 18.669 19.000 -0.274 0.000 0.816 194 A HN 0.684 nan 8.150 nan 0.000 0.447 195 E N -1.627 118.331 120.200 -0.404 0.000 2.908 195 E HA 0.302 4.652 4.350 0.000 0.000 0.291 195 E C -2.650 173.743 176.600 -0.345 0.000 1.154 195 E CA -1.792 54.434 56.400 -0.289 0.000 0.784 195 E CB 1.006 30.635 29.700 -0.118 0.000 1.500 195 E HN 0.033 nan 8.360 nan 0.000 0.382 196 P HA -0.277 nan 4.420 nan 0.000 0.217 196 P C 1.311 178.530 177.300 -0.135 0.000 1.148 196 P CA 1.290 64.045 63.100 -0.576 0.000 0.828 196 P CB 0.187 31.535 31.700 -0.586 0.000 0.783 197 E N -0.858 119.281 120.200 -0.101 0.000 2.409 197 E HA -0.250 4.100 4.350 0.000 0.000 0.198 197 E C 1.730 178.351 176.600 0.036 0.000 1.024 197 E CA 0.775 57.164 56.400 -0.019 0.000 0.861 197 E CB -1.367 28.308 29.700 -0.042 0.000 0.788 197 E HN 0.405 nan 8.360 nan 0.000 0.521 198 H N 2.239 121.281 119.070 -0.046 0.000 2.273 198 H HA -0.229 4.327 4.556 0.000 0.000 0.284 198 H C 0.880 176.233 175.328 0.041 0.000 1.113 198 H CA 2.807 58.850 56.048 -0.009 0.000 1.169 198 H CB -0.029 29.721 29.762 -0.021 0.000 1.349 198 H HN 0.193 nan 8.280 nan 0.000 0.484 199 D N 0.027 120.576 120.400 0.249 0.000 2.097 199 D HA -0.141 4.499 4.640 0.000 0.000 0.197 199 D C 2.471 178.806 176.300 0.059 0.000 0.984 199 D CA 1.283 55.390 54.000 0.179 0.000 0.826 199 D CB -0.562 40.393 40.800 0.258 0.000 0.973 199 D HN 0.559 nan 8.370 nan 0.000 0.460 200 Q N 0.406 120.242 119.800 0.061 0.000 2.135 200 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 200 Q C 2.225 178.218 176.000 -0.011 0.000 0.981 200 Q CA 1.088 56.907 55.803 0.027 0.000 0.856 200 Q CB 0.115 28.871 28.738 0.029 0.000 0.902 200 Q HN 0.091 nan 8.270 nan 0.000 0.425 201 R N 0.367 120.844 120.500 -0.038 0.000 2.083 201 R HA -0.157 4.183 4.340 0.000 0.000 0.237 201 R C 2.012 178.265 176.300 -0.078 0.000 1.137 201 R CA 1.885 57.945 56.100 -0.067 0.000 0.951 201 R CB 0.018 30.256 30.300 -0.103 0.000 0.851 201 R HN 0.247 nan 8.270 nan 0.000 0.434 202 K N -0.400 119.935 120.400 -0.109 0.000 2.103 202 K HA -0.107 4.213 4.320 0.000 0.000 0.204 202 K C 2.225 178.802 176.600 -0.038 0.000 1.052 202 K CA 0.757 56.992 56.287 -0.088 0.000 0.945 202 K CB -0.164 32.265 32.500 -0.119 0.000 0.722 202 K HN 0.121 nan 8.250 nan 0.000 0.443 203 R N 1.046 121.533 120.500 -0.021 0.000 2.096 203 R HA -0.061 4.279 4.340 0.000 0.000 0.235 203 R C 2.220 178.514 176.300 -0.010 0.000 1.127 203 R CA 1.320 57.416 56.100 -0.006 0.000 0.968 203 R CB -0.047 30.256 30.300 0.005 0.000 0.861 203 R HN 0.170 nan 8.270 nan 0.000 0.440 204 M N -0.720 118.870 119.600 -0.015 0.000 2.132 204 M HA -0.080 4.400 4.480 0.000 0.000 0.263 204 M C 2.287 178.577 176.300 -0.017 0.000 1.065 204 M CA 1.762 57.053 55.300 -0.015 0.000 1.122 204 M CB -0.426 32.163 32.600 -0.017 0.000 1.365 204 M HN 0.392 nan 8.290 nan 0.000 0.411 205 G N 0.653 109.438 108.800 -0.025 0.000 2.469 205 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 205 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 205 G C 1.401 176.291 174.900 -0.015 0.000 1.150 205 G CA 0.964 46.050 45.100 -0.023 0.000 0.763 205 G HN 0.374 nan 8.290 nan 0.000 0.561 206 L N 0.581 121.796 121.223 -0.013 0.000 1.989 206 L HA 0.006 4.346 4.340 0.000 0.000 0.211 206 L C 2.770 179.637 176.870 -0.006 0.000 1.071 206 L CA 2.267 57.102 54.840 -0.007 0.000 0.749 206 L CB -0.510 41.547 42.059 -0.004 0.000 0.890 206 L HN 0.158 nan 8.230 nan 0.000 0.431 207 K N -1.005 119.392 120.400 -0.006 0.000 2.103 207 K HA -0.209 4.111 4.320 0.000 0.000 0.207 207 K C 2.134 178.731 176.600 -0.004 0.000 1.048 207 K CA 1.726 58.011 56.287 -0.004 0.000 0.930 207 K CB -0.421 32.077 32.500 -0.003 0.000 0.716 207 K HN 0.383 nan 8.250 nan 0.000 0.444 208 M N 1.338 120.934 119.600 -0.006 0.000 2.117 208 M HA -0.157 4.323 4.480 0.000 0.000 0.262 208 M C 1.829 178.126 176.300 -0.005 0.000 1.065 208 M CA 1.640 56.936 55.300 -0.006 0.000 1.114 208 M CB -0.404 32.190 32.600 -0.009 0.000 1.361 208 M HN 0.172 nan 8.290 nan 0.000 0.408 209 L N -0.074 121.145 121.223 -0.006 0.000 2.005 209 L HA -0.250 4.090 4.340 0.000 0.000 0.207 209 L C 2.538 179.406 176.870 -0.003 0.000 1.072 209 L CA 1.095 55.932 54.840 -0.005 0.000 0.744 209 L CB -0.791 41.264 42.059 -0.006 0.000 0.895 209 L HN 0.316 nan 8.230 nan 0.000 0.433 210 L N -0.533 120.688 121.223 -0.002 0.000 1.989 210 L HA -0.285 4.055 4.340 0.000 0.000 0.211 210 L C 2.588 179.459 176.870 0.001 0.000 1.071 210 L CA 1.186 56.026 54.840 -0.001 0.000 0.749 210 L CB -0.568 41.490 42.059 -0.001 0.000 0.890 210 L HN 0.253 nan 8.230 nan 0.000 0.431 211 I N -0.547 120.024 120.570 0.001 0.000 2.286 211 I HA -0.282 3.888 4.170 0.000 0.000 0.248 211 I C 2.819 178.940 176.117 0.007 0.000 1.115 211 I CA 1.453 62.755 61.300 0.004 0.000 1.392 211 I CB -1.148 36.854 38.000 0.004 0.000 1.065 211 I HN 0.263 nan 8.210 nan 0.000 0.418 212 S N 0.493 116.196 115.700 0.004 0.000 2.368 212 S HA -0.100 4.370 4.470 0.000 0.000 0.224 212 S C 2.234 176.838 174.600 0.006 0.000 1.029 212 S CA 1.362 59.565 58.200 0.005 0.000 0.988 212 S CB -0.056 63.144 63.200 -0.000 0.000 0.838 212 S HN 0.473 nan 8.310 nan 0.000 0.462 213 A N 1.463 124.285 122.820 0.003 0.000 1.855 213 A HA 0.023 4.343 4.320 0.000 0.000 0.215 213 A C 2.152 179.743 177.584 0.011 0.000 1.191 213 A CA 1.651 53.689 52.037 0.003 0.000 0.613 213 A CB -1.018 17.982 19.000 -0.001 0.000 0.829 213 A HN 0.559 nan 8.150 nan 0.000 0.442 214 L N -0.787 120.443 121.223 0.011 0.000 1.970 214 L HA -0.137 4.203 4.340 0.000 0.000 0.212 214 L C 2.268 179.155 176.870 0.028 0.000 1.071 214 L CA 2.194 57.043 54.840 0.015 0.000 0.751 214 L CB -0.689 41.375 42.059 0.009 0.000 0.889 214 L HN 0.315 nan 8.230 nan 0.000 0.432 215 L N -0.827 120.412 121.223 0.027 0.000 2.083 215 L HA -0.183 4.157 4.340 0.000 0.000 0.209 215 L C 2.367 179.271 176.870 0.055 0.000 1.083 215 L CA 2.376 57.238 54.840 0.037 0.000 0.752 215 L CB -1.043 41.033 42.059 0.029 0.000 0.899 215 L HN 0.393 nan 8.230 nan 0.000 0.433 216 T N -1.219 113.364 114.554 0.048 0.000 2.737 216 T HA -0.133 4.217 4.350 0.000 0.000 0.265 216 T C 1.970 176.733 174.700 0.106 0.000 1.038 216 T CA 1.534 63.672 62.100 0.062 0.000 1.144 216 T CB -0.223 68.661 68.868 0.027 0.000 0.866 216 T HN 0.403 nan 8.240 nan 0.000 0.434 217 S N 1.719 117.473 115.700 0.090 0.000 2.351 217 S HA -0.042 4.428 4.470 0.000 0.000 0.220 217 S C 2.080 176.795 174.600 0.192 0.000 1.035 217 S CA 1.048 59.330 58.200 0.137 0.000 1.031 217 S CB -0.718 62.532 63.200 0.083 0.000 0.928 217 S HN 0.330 nan 8.310 nan 0.000 0.433 218 L N 1.090 122.388 121.223 0.126 0.000 1.997 218 L HA -0.199 4.141 4.340 0.000 0.000 0.216 218 L C 2.371 179.349 176.870 0.179 0.000 1.074 218 L CA 1.398 56.315 54.840 0.127 0.000 0.763 218 L CB -0.692 41.410 42.059 0.072 0.000 0.890 218 L HN 0.298 nan 8.230 nan 0.000 0.434 219 L N -1.978 119.336 121.223 0.152 0.000 2.201 219 L HA -0.247 4.093 4.340 0.000 0.000 0.212 219 L C 2.503 179.476 176.870 0.171 0.000 1.105 219 L CA 1.088 56.015 54.840 0.144 0.000 0.775 219 L CB -0.547 41.581 42.059 0.114 0.000 0.913 219 L HN 0.254 nan 8.230 nan 0.000 0.440 220 Y N -0.521 119.831 120.300 0.087 0.000 2.163 220 Y HA -0.376 4.174 4.550 0.000 0.000 0.288 220 Y C 2.733 178.690 175.900 0.095 0.000 1.136 220 Y CA 1.741 59.884 58.100 0.071 0.000 1.147 220 Y CB -0.249 38.247 38.460 0.060 0.000 0.987 220 Y HN 0.120 nan 8.280 nan 0.000 0.509 221 Y N 0.508 120.795 120.300 -0.021 0.000 2.128 221 Y HA -0.353 4.197 4.550 0.000 0.000 0.284 221 Y C 2.209 178.081 175.900 -0.047 0.000 1.154 221 Y CA 2.228 60.285 58.100 -0.072 0.000 1.149 221 Y CB -0.509 37.955 38.460 0.005 0.000 0.976 221 Y HN 0.163 nan 8.280 nan 0.000 0.505 222 M N 0.029 119.635 119.600 0.010 0.000 2.159 222 M HA -0.211 4.269 4.480 0.000 0.000 0.263 222 M C 2.343 178.635 176.300 -0.013 0.000 1.063 222 M CA 1.724 57.020 55.300 -0.006 0.000 1.110 222 M CB -0.345 32.317 32.600 0.104 0.000 1.374 222 M HN 0.084 nan 8.290 nan 0.000 0.411 223 K N 0.672 121.058 120.400 -0.024 0.000 2.025 223 K HA -0.125 4.195 4.320 0.000 0.000 0.207 223 K C 2.006 178.628 176.600 0.036 0.000 1.049 223 K CA 1.415 57.736 56.287 0.056 0.000 0.933 223 K CB -0.117 32.372 32.500 -0.017 0.000 0.714 223 K HN 0.216 nan 8.250 nan 0.000 0.438 224 R N 0.002 120.360 120.500 -0.238 0.000 2.073 224 R HA -0.156 4.184 4.340 0.000 0.000 0.234 224 R C 2.369 178.577 176.300 -0.154 0.000 1.134 224 R CA 1.695 57.642 56.100 -0.255 0.000 0.952 224 R CB -1.253 28.764 30.300 -0.472 0.000 0.850 224 R HN 0.497 nan 8.270 nan 0.000 0.433 225 H N 1.533 120.366 119.070 -0.395 0.000 2.265 225 H HA -0.098 4.458 4.556 0.000 0.000 0.295 225 H C 1.851 177.084 175.328 -0.158 0.000 1.084 225 H CA 2.002 57.835 56.048 -0.357 0.000 1.261 225 H CB 0.159 29.626 29.762 -0.491 0.000 1.360 225 H HN -0.129 nan 8.280 nan 0.000 0.487 226 K N -0.079 120.242 120.400 -0.132 0.000 2.032 226 K HA -0.171 4.149 4.320 0.000 0.000 0.209 226 K C 2.259 178.717 176.600 -0.237 0.000 1.048 226 K CA 1.483 57.647 56.287 -0.205 0.000 0.927 226 K CB -0.907 31.532 32.500 -0.102 0.000 0.712 226 K HN 0.473 nan 8.250 nan 0.000 0.441 227 W N 1.897 123.100 121.300 -0.162 0.000 2.465 227 W HA -0.126 4.534 4.660 -0.000 0.000 0.268 227 W C 2.406 178.845 176.519 -0.134 0.000 1.242 227 W CA 1.419 58.687 57.345 -0.128 0.000 1.248 227 W CB -0.608 28.787 29.460 -0.108 0.000 1.118 227 W HN 0.186 nan 8.180 nan 0.000 0.587 228 S N -0.174 115.525 115.700 -0.001 0.000 2.392 228 S HA -0.276 4.194 4.470 0.000 0.000 0.232 228 S C 1.789 176.354 174.600 -0.058 0.000 1.041 228 S CA 1.793 59.968 58.200 -0.042 0.000 1.026 228 S CB -1.223 61.913 63.200 -0.107 0.000 0.845 228 S HN 0.106 nan 8.310 nan 0.000 0.465 229 V N 2.040 121.882 119.914 -0.121 0.000 2.324 229 V HA -0.173 3.947 4.120 0.000 0.000 0.250 229 V C 2.556 178.602 176.094 -0.079 0.000 1.060 229 V CA 2.147 64.376 62.300 -0.119 0.000 1.042 229 V CB -0.831 30.888 31.823 -0.173 0.000 0.650 229 V HN 0.505 nan 8.190 nan 0.000 0.450 230 L N -1.244 119.939 121.223 -0.066 0.000 2.162 230 L HA -0.001 4.339 4.340 0.000 0.000 0.205 230 L C 2.646 179.551 176.870 0.058 0.000 1.086 230 L CA 0.810 55.645 54.840 -0.008 0.000 0.778 230 L CB -0.549 41.510 42.059 0.000 0.000 0.928 230 L HN 0.164 nan 8.230 nan 0.000 0.446 231 K N 0.510 120.966 120.400 0.093 0.000 2.032 231 K HA -0.138 4.182 4.320 0.000 0.000 0.209 231 K C 2.229 178.851 176.600 0.038 0.000 1.048 231 K CA 1.940 58.274 56.287 0.079 0.000 0.927 231 K CB -0.483 32.063 32.500 0.077 0.000 0.712 231 K HN 0.391 nan 8.250 nan 0.000 0.441 232 S N 0.429 116.140 115.700 0.017 0.000 2.558 232 S HA 0.001 4.471 4.470 0.000 0.000 0.217 232 S C 0.962 175.563 174.600 0.003 0.000 0.975 232 S CA -0.353 57.852 58.200 0.007 0.000 0.912 232 S CB -0.015 63.184 63.200 -0.002 0.000 0.776 232 S HN 0.181 nan 8.310 nan 0.000 0.526 233 R N 2.085 122.586 120.500 0.000 0.000 2.583 233 R HA 0.076 4.416 4.340 0.000 0.000 0.274 233 R C -0.850 175.452 176.300 0.004 0.000 0.998 233 R CA 0.616 56.714 56.100 -0.004 0.000 1.081 233 R CB 0.290 30.584 30.300 -0.009 0.000 0.940 233 R HN 0.320 nan 8.270 nan 0.000 0.413 234 K N 5.316 125.717 120.400 0.002 0.000 2.318 234 K HA 0.418 4.738 4.320 0.000 0.000 0.249 234 K C -0.503 176.103 176.600 0.010 0.000 0.942 234 K CA -0.794 55.498 56.287 0.008 0.000 0.808 234 K CB 2.130 34.634 32.500 0.008 0.000 1.189 234 K HN 0.600 nan 8.250 nan 0.000 0.428 235 M N -0.536 119.074 119.600 0.017 0.000 2.631 235 M HA 0.869 5.349 4.480 0.000 0.000 0.288 235 M C -1.723 174.600 176.300 0.038 0.000 1.260 235 M CA -0.908 54.407 55.300 0.024 0.000 0.842 235 M CB 2.507 35.121 32.600 0.023 0.000 1.743 235 M HN 0.633 nan 8.290 nan 0.000 0.461 236 A N 1.223 124.076 122.820 0.056 0.000 2.574 236 A HA 0.676 4.996 4.320 0.000 0.000 0.297 236 A C -2.448 175.224 177.584 0.146 0.000 1.062 236 A CA -0.507 51.579 52.037 0.081 0.000 0.686 236 A CB 1.558 20.587 19.000 0.049 0.000 1.285 236 A HN 0.862 nan 8.150 nan 0.000 0.403 237 Y N 2.179 122.478 120.300 -0.002 0.000 2.385 237 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 237 Y C 0.223 176.122 175.900 -0.002 0.000 0.965 237 Y CA -0.901 57.198 58.100 -0.002 0.000 1.180 237 Y CB 0.783 39.242 38.460 -0.001 0.000 1.139 237 Y HN 0.579 nan 8.280 nan 0.000 0.502 238 R N 7.759 128.122 120.500 -0.229 0.000 2.724 238 R HA 0.272 4.612 4.340 0.000 0.000 0.284 238 R C -2.511 173.564 176.300 -0.375 0.000 1.481 238 R CA -1.515 54.416 56.100 -0.282 0.000 1.652 238 R CB 0.428 30.662 30.300 -0.112 0.000 1.175 238 R HN 0.584 nan 8.270 nan 0.000 0.613 239 P HA 0.226 nan 4.420 nan 0.000 0.274 239 P C -2.179 174.994 177.300 -0.211 0.000 1.231 239 P CA -1.102 61.746 63.100 -0.421 0.000 0.790 239 P CB 0.890 32.275 31.700 -0.525 0.000 0.951 240 P HA -0.077 nan 4.420 nan 0.000 0.226 240 P C 0.171 177.429 177.300 -0.070 0.000 1.146 240 P CA 0.594 63.648 63.100 -0.076 0.000 0.773 240 P CB 0.002 31.674 31.700 -0.047 0.000 0.772 241 K N 0.000 120.350 120.400 -0.084 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 241 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543