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 3cwb_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 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.133 45.100 0.056 0.000 0.502 2 E N 0.673 120.894 120.200 0.034 0.000 2.401 2 E HA -0.150 4.200 4.350 -0.000 0.000 0.204 2 E C 1.037 177.651 176.600 0.022 0.000 1.036 2 E CA 1.060 57.475 56.400 0.026 0.000 0.856 2 E CB -0.289 29.424 29.700 0.021 0.000 0.770 2 E HN 0.729 nan 8.360 nan 0.000 0.527 3 L N -0.437 120.801 121.223 0.026 0.000 2.330 3 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 3 L C -0.291 176.591 176.870 0.021 0.000 1.013 3 L CA -1.079 53.770 54.840 0.014 0.000 0.816 3 L CB 1.809 43.876 42.059 0.013 0.000 1.287 3 L HN -0.072 nan 8.230 nan 0.000 0.435 4 E N 1.817 122.013 120.200 -0.006 0.000 2.366 4 E HA 0.525 4.875 4.350 -0.000 0.000 0.278 4 E C -1.700 174.869 176.600 -0.052 0.000 0.923 4 E CA -1.042 55.370 56.400 0.019 0.000 0.761 4 E CB 2.800 32.554 29.700 0.089 0.000 1.231 4 E HN 0.495 nan 8.360 nan 0.000 0.443 5 L N 2.495 123.750 121.223 0.054 0.000 2.264 5 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 5 L C -1.050 175.989 176.870 0.282 0.000 1.044 5 L CA -0.060 54.832 54.840 0.087 0.000 0.807 5 L CB 0.489 42.612 42.059 0.107 0.000 1.192 5 L HN 0.628 nan 8.230 nan 0.000 0.425 6 H N 4.993 124.177 119.070 0.190 0.000 2.482 6 H HA 0.469 5.025 4.556 -0.000 0.000 0.344 6 H C -2.062 173.375 175.328 0.181 0.000 1.151 6 H CA -1.940 54.209 56.048 0.169 0.000 1.300 6 H CB 0.832 30.659 29.762 0.109 0.000 1.494 6 H HN 0.593 nan 8.280 nan 0.000 0.542 7 P HA 0.138 nan 4.420 nan 0.000 0.278 7 P C -2.395 175.004 177.300 0.165 0.000 1.266 7 P CA -1.312 61.822 63.100 0.057 0.000 0.807 7 P CB 0.858 32.518 31.700 -0.068 0.000 1.094 8 P HA 0.353 nan 4.420 nan 0.000 0.312 8 P C -1.085 176.283 177.300 0.112 0.000 1.308 8 P CA -0.584 62.554 63.100 0.064 0.000 0.743 8 P CB 0.525 32.153 31.700 -0.120 0.000 1.364 9 A N 0.065 122.862 122.820 -0.038 0.000 2.802 9 A HA 0.507 4.827 4.320 -0.000 0.000 0.344 9 A C -0.457 177.099 177.584 -0.047 0.000 1.215 9 A CA -0.619 51.465 52.037 0.079 0.000 0.821 9 A CB -1.050 17.992 19.000 0.070 0.000 1.099 9 A HN 0.249 nan 8.150 nan 0.000 0.479 10 F N 2.172 122.034 119.950 -0.148 0.000 2.563 10 F HA 0.280 4.807 4.527 -0.000 0.000 0.363 10 F C -1.340 174.177 175.800 -0.472 0.000 1.123 10 F CA -1.529 56.184 58.000 -0.478 0.000 1.307 10 F CB 0.311 38.704 39.000 -1.012 0.000 1.115 10 F HN 0.367 nan 8.300 nan 0.000 0.592 11 P HA 0.016 nan 4.420 nan 0.000 0.225 11 P C -1.109 176.096 177.300 -0.157 0.000 1.813 11 P CA -0.390 62.634 63.100 -0.126 0.000 1.013 11 P CB -0.507 31.130 31.700 -0.105 0.000 1.961 12 W N 1.365 122.583 121.300 -0.136 0.000 2.314 12 W HA -0.038 4.622 4.660 -0.000 0.000 0.339 12 W C 1.832 178.149 176.519 -0.337 0.000 1.293 12 W CA 0.325 57.474 57.345 -0.326 0.000 1.288 12 W CB -0.641 28.481 29.460 -0.563 0.000 1.186 12 W HN 0.278 nan 8.180 nan 0.000 0.566 13 S N 0.528 116.178 115.700 -0.084 0.000 2.488 13 S HA -0.288 4.182 4.470 -0.000 0.000 0.246 13 S C 1.056 175.687 174.600 0.052 0.000 0.992 13 S CA 1.692 59.887 58.200 -0.008 0.000 0.963 13 S CB -0.854 62.378 63.200 0.052 0.000 0.754 13 S HN 0.765 nan 8.310 nan 0.000 0.519 14 H N -1.732 117.450 119.070 0.187 0.000 2.785 14 H HA 0.467 5.023 4.556 -0.000 0.000 0.268 14 H C 1.601 177.048 175.328 0.198 0.000 1.153 14 H CA 0.096 56.248 56.048 0.175 0.000 1.111 14 H CB -0.355 29.482 29.762 0.125 0.000 1.633 14 H HN 0.367 nan 8.280 nan 0.000 0.576 15 G N 1.468 110.351 108.800 0.139 0.000 2.422 15 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 15 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 15 G C 1.068 176.060 174.900 0.153 0.000 1.146 15 G CA 0.386 45.596 45.100 0.185 0.000 0.769 15 G HN 0.501 nan 8.290 nan 0.000 0.547 16 G N 0.882 109.753 108.800 0.118 0.000 2.414 16 G HA2 0.354 4.314 3.960 -0.000 0.000 0.236 16 G HA3 0.354 4.314 3.960 -0.000 0.000 0.236 16 G C -0.744 174.196 174.900 0.067 0.000 1.293 16 G CA -0.359 44.789 45.100 0.080 0.000 0.869 16 G HN 0.121 nan 8.290 nan 0.000 0.556 17 P HA -0.061 nan 4.420 nan 0.000 0.240 17 P C 0.680 177.978 177.300 -0.004 0.000 1.186 17 P CA 0.888 63.991 63.100 0.005 0.000 0.755 17 P CB 0.093 31.793 31.700 0.000 0.000 0.870 18 L N -2.171 119.063 121.223 0.018 0.000 3.520 18 L HA 0.172 4.511 4.340 -0.000 0.000 0.323 18 L C 0.167 177.061 176.870 0.041 0.000 1.246 18 L CA 0.060 54.908 54.840 0.013 0.000 1.085 18 L CB 0.518 42.584 42.059 0.010 0.000 1.477 18 L HN -0.253 nan 8.230 nan 0.000 0.624 19 S N 1.613 117.361 115.700 0.081 0.000 2.411 19 S HA 0.608 5.078 4.470 -0.000 0.000 0.294 19 S C 0.514 175.253 174.600 0.232 0.000 1.115 19 S CA -0.440 57.842 58.200 0.137 0.000 1.071 19 S CB 1.408 64.702 63.200 0.156 0.000 0.967 19 S HN 0.260 nan 8.310 nan 0.000 0.488 20 A N 3.874 126.799 122.820 0.175 0.000 2.346 20 A HA 0.532 4.852 4.320 -0.000 0.000 0.252 20 A C 0.409 178.134 177.584 0.236 0.000 1.089 20 A CA -0.557 51.604 52.037 0.206 0.000 0.797 20 A CB 0.092 19.121 19.000 0.050 0.000 1.047 20 A HN 0.831 nan 8.150 nan 0.000 0.494 21 L N 0.225 121.550 121.223 0.170 0.000 2.476 21 L HA 0.076 4.416 4.340 -0.000 0.000 0.264 21 L C 0.427 177.420 176.870 0.205 0.000 1.224 21 L CA -0.204 54.687 54.840 0.085 0.000 0.821 21 L CB 0.210 42.244 42.059 -0.043 0.000 1.101 21 L HN 0.692 nan 8.230 nan 0.000 0.488 22 D N -0.001 120.546 120.400 0.246 0.000 2.483 22 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 22 D C 1.246 177.658 176.300 0.186 0.000 1.173 22 D CA 0.072 54.180 54.000 0.181 0.000 0.964 22 D CB 0.077 40.981 40.800 0.175 0.000 1.046 22 D HN 0.397 nan 8.370 nan 0.000 0.517 23 H N 0.806 119.874 119.070 -0.004 0.000 2.550 23 H HA -0.102 4.454 4.556 -0.000 0.000 0.292 23 H C 1.190 176.467 175.328 -0.085 0.000 1.072 23 H CA 0.543 56.553 56.048 -0.063 0.000 1.217 23 H CB 0.636 30.361 29.762 -0.063 0.000 1.355 23 H HN 0.253 nan 8.280 nan 0.000 0.586 24 S N -0.854 114.880 115.700 0.056 0.000 2.460 24 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 24 S C 2.155 176.727 174.600 -0.045 0.000 1.057 24 S CA 0.392 58.579 58.200 -0.022 0.000 0.948 24 S CB 0.272 63.463 63.200 -0.016 0.000 0.822 24 S HN 0.302 nan 8.310 nan 0.000 0.512 25 S N 1.302 117.009 115.700 0.011 0.000 2.442 25 S HA -0.046 4.424 4.470 -0.000 0.000 0.236 25 S C 1.748 176.376 174.600 0.048 0.000 1.007 25 S CA 0.819 59.033 58.200 0.024 0.000 0.965 25 S CB -0.269 62.996 63.200 0.109 0.000 0.773 25 S HN 0.270 nan 8.310 nan 0.000 0.504 26 V N 1.699 121.640 119.914 0.046 0.000 2.346 26 V HA -0.014 4.106 4.120 -0.000 0.000 0.244 26 V C 2.610 178.735 176.094 0.051 0.000 1.037 26 V CA 1.836 64.184 62.300 0.079 0.000 1.029 26 V CB -0.680 31.089 31.823 -0.089 0.000 0.663 26 V HN 0.473 nan 8.190 nan 0.000 0.454 27 R N -0.002 120.448 120.500 -0.083 0.000 2.105 27 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 27 R C 2.501 178.783 176.300 -0.030 0.000 1.135 27 R CA 1.618 57.652 56.100 -0.110 0.000 0.967 27 R CB -0.124 30.025 30.300 -0.252 0.000 0.861 27 R HN 0.429 nan 8.270 nan 0.000 0.442 28 R N -0.682 119.734 120.500 -0.140 0.000 2.056 28 R HA -0.034 4.306 4.340 -0.000 0.000 0.227 28 R C 2.429 178.641 176.300 -0.148 0.000 1.149 28 R CA 1.265 57.186 56.100 -0.298 0.000 0.937 28 R CB -0.805 29.109 30.300 -0.643 0.000 0.835 28 R HN 0.392 nan 8.270 nan 0.000 0.430 29 G N 1.544 110.319 108.800 -0.041 0.000 2.606 29 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.221 29 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.221 29 G C 1.243 175.997 174.900 -0.243 0.000 1.152 29 G CA 1.292 46.419 45.100 0.045 0.000 0.765 29 G HN 0.341 nan 8.290 nan 0.000 0.595 30 F N 1.276 120.819 119.950 -0.679 0.000 2.043 30 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 30 F C 2.790 178.318 175.800 -0.453 0.000 1.121 30 F CA 2.543 59.909 58.000 -1.057 0.000 1.199 30 F CB -0.778 37.876 39.000 -0.577 0.000 0.968 30 F HN 0.287 nan 8.300 nan 0.000 0.478 31 Q N -0.034 119.484 119.800 -0.471 0.000 2.112 31 Q HA -0.213 4.126 4.340 -0.000 0.000 0.206 31 Q C 2.236 178.031 176.000 -0.341 0.000 0.987 31 Q CA 2.492 58.034 55.803 -0.434 0.000 0.858 31 Q CB -0.372 28.320 28.738 -0.077 0.000 0.905 31 Q HN 0.435 nan 8.270 nan 0.000 0.420 32 V N 0.108 119.920 119.914 -0.170 0.000 2.407 32 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 32 V C 1.888 177.885 176.094 -0.162 0.000 1.055 32 V CA 2.012 64.261 62.300 -0.084 0.000 1.049 32 V CB -0.733 31.117 31.823 0.046 0.000 0.662 32 V HN 0.495 nan 8.190 nan 0.000 0.455 33 Y N 1.408 121.494 120.300 -0.356 0.000 2.153 33 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 33 Y C 2.625 178.310 175.900 -0.357 0.000 1.127 33 Y CA 2.224 60.149 58.100 -0.291 0.000 1.131 33 Y CB -0.384 37.874 38.460 -0.338 0.000 0.995 33 Y HN 0.123 nan 8.280 nan 0.000 0.505 34 K N 0.121 120.023 120.400 -0.830 0.000 2.103 34 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 34 K C 1.544 177.807 176.600 -0.563 0.000 1.048 34 K CA 2.119 57.894 56.287 -0.853 0.000 0.930 34 K CB -0.169 31.727 32.500 -1.007 0.000 0.716 34 K HN 0.564 nan 8.250 nan 0.000 0.444 35 Q N -0.511 119.031 119.800 -0.431 0.000 2.319 35 Q HA 0.059 4.399 4.340 -0.000 0.000 0.202 35 Q C 1.110 176.967 176.000 -0.238 0.000 0.896 35 Q CA -0.013 55.620 55.803 -0.283 0.000 0.942 35 Q CB 1.144 29.756 28.738 -0.210 0.000 1.083 35 Q HN 0.130 nan 8.270 nan 0.000 0.510 36 V N -2.021 117.737 119.914 -0.260 0.000 3.415 36 V HA -0.102 4.018 4.120 -0.000 0.000 0.204 36 V C 1.758 177.764 176.094 -0.147 0.000 1.365 36 V CA 0.343 62.534 62.300 -0.182 0.000 1.310 36 V CB -0.000 31.737 31.823 -0.143 0.000 1.231 36 V HN 0.320 nan 8.190 nan 0.000 0.538 37 C N 1.667 120.884 119.300 -0.138 0.000 2.457 37 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 37 C C 2.734 177.665 174.990 -0.098 0.000 1.309 37 C CA 0.920 59.954 59.018 0.025 0.000 1.735 37 C CB -1.128 26.768 27.740 0.260 0.000 1.992 37 C HN 0.676 nan 8.230 nan 0.000 0.493 38 S N 1.278 116.652 115.700 -0.543 0.000 2.889 38 S HA 0.214 4.684 4.470 -0.000 0.000 0.235 38 S C 1.007 175.480 174.600 -0.213 0.000 0.978 38 S CA 0.790 58.691 58.200 -0.498 0.000 1.010 38 S CB -0.479 62.216 63.200 -0.841 0.000 0.799 38 S HN 0.695 nan 8.310 nan 0.000 0.534 39 A N -1.187 121.553 122.820 -0.134 0.000 2.419 39 A HA 0.489 4.809 4.320 -0.000 0.000 0.233 39 A C 1.433 178.993 177.584 -0.040 0.000 1.217 39 A CA 0.236 52.205 52.037 -0.113 0.000 0.944 39 A CB -0.070 18.864 19.000 -0.110 0.000 1.025 39 A HN 0.669 nan 8.150 nan 0.000 0.524 40 C N -1.353 117.965 119.300 0.030 0.000 4.160 40 C HA 0.323 4.783 4.460 -0.000 0.000 0.545 40 C C 0.077 175.085 174.990 0.029 0.000 1.470 40 C CA -0.442 58.647 59.018 0.118 0.000 2.412 40 C CB -0.407 27.249 27.740 -0.140 0.000 3.601 40 C HN 0.525 nan 8.230 nan 0.000 0.589 41 H N 2.284 121.496 119.070 0.237 0.000 2.504 41 H HA 0.438 4.994 4.556 -0.000 0.000 0.322 41 H C 0.011 175.551 175.328 0.353 0.000 1.055 41 H CA 0.268 56.484 56.048 0.280 0.000 1.231 41 H CB 1.486 31.431 29.762 0.304 0.000 1.417 41 H HN 0.369 nan 8.280 nan 0.000 0.472 42 S N 2.194 118.153 115.700 0.432 0.000 2.617 42 S HA 0.263 4.733 4.470 -0.000 0.000 0.269 42 S C 0.737 175.556 174.600 0.365 0.000 1.292 42 S CA -0.850 57.570 58.200 0.367 0.000 1.010 42 S CB 1.631 64.985 63.200 0.256 0.000 0.944 42 S HN 0.666 nan 8.310 nan 0.000 0.536 43 M N 1.151 120.962 119.600 0.352 0.000 3.181 43 M HA 0.279 4.759 4.480 -0.000 0.000 0.422 43 M C -0.227 176.163 176.300 0.150 0.000 1.481 43 M CA -0.148 55.304 55.300 0.253 0.000 0.783 43 M CB -0.025 32.786 32.600 0.352 0.000 1.437 43 M HN 0.612 nan 8.290 nan 0.000 0.505 44 D N 0.673 121.110 120.400 0.063 0.000 2.286 44 D HA -0.261 4.379 4.640 -0.000 0.000 0.195 44 D C 0.520 176.683 176.300 -0.229 0.000 1.012 44 D CA 1.997 55.909 54.000 -0.148 0.000 0.901 44 D CB -0.357 40.213 40.800 -0.382 0.000 0.903 44 D HN 0.605 nan 8.370 nan 0.000 0.451 45 Y N -0.217 120.146 120.300 0.104 0.000 2.493 45 Y HA 0.246 4.796 4.550 -0.000 0.000 0.275 45 Y C 0.616 176.518 175.900 0.003 0.000 1.183 45 Y CA -0.364 57.809 58.100 0.123 0.000 1.258 45 Y CB 0.621 39.133 38.460 0.086 0.000 1.108 45 Y HN -0.259 nan 8.280 nan 0.000 0.521 46 V N 0.138 120.002 119.914 -0.082 0.000 2.815 46 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 46 V C -0.199 175.357 176.094 -0.897 0.000 1.064 46 V CA -1.110 60.889 62.300 -0.502 0.000 0.952 46 V CB 1.650 33.098 31.823 -0.625 0.000 1.020 46 V HN 0.104 nan 8.190 nan 0.000 0.439 47 A N 1.198 123.467 122.820 -0.918 0.000 2.549 47 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 47 A C -0.080 177.336 177.584 -0.280 0.000 1.061 47 A CA -0.507 51.085 52.037 -0.741 0.000 0.690 47 A CB 0.797 19.255 19.000 -0.904 0.000 1.287 47 A HN 0.563 nan 8.150 nan 0.000 0.402 48 F N 0.936 120.895 119.950 0.014 0.000 2.176 48 F HA -0.316 4.211 4.527 -0.000 0.000 0.301 48 F C 2.661 178.450 175.800 -0.019 0.000 1.071 48 F CA 2.462 60.545 58.000 0.138 0.000 1.289 48 F CB -0.382 38.703 39.000 0.141 0.000 1.028 48 F HN 0.819 nan 8.300 nan 0.000 0.494 49 R N 0.444 121.013 120.500 0.115 0.000 2.115 49 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 49 R C 1.728 178.043 176.300 0.025 0.000 1.111 49 R CA 1.618 57.743 56.100 0.042 0.000 0.976 49 R CB -0.900 29.398 30.300 -0.003 0.000 0.870 49 R HN 0.229 nan 8.270 nan 0.000 0.445 50 N N 1.353 120.059 118.700 0.009 0.000 2.205 50 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 50 N C 1.891 177.517 175.510 0.193 0.000 1.015 50 N CA 1.400 54.513 53.050 0.104 0.000 0.862 50 N CB -0.157 38.398 38.487 0.113 0.000 0.986 50 N HN 0.322 nan 8.380 nan 0.000 0.429 51 L N 1.230 122.478 121.223 0.041 0.000 2.017 51 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 51 L C 1.010 177.843 176.870 -0.062 0.000 1.073 51 L CA 0.447 55.194 54.840 -0.154 0.000 0.745 51 L CB -0.542 41.271 42.059 -0.410 0.000 0.894 51 L HN 0.050 nan 8.230 nan 0.000 0.432 52 I N 0.545 121.110 120.570 -0.008 0.000 3.110 52 I HA -0.195 3.975 4.170 -0.000 0.000 0.305 52 I C 1.695 177.823 176.117 0.018 0.000 1.232 52 I CA 0.992 62.303 61.300 0.019 0.000 1.431 52 I CB -0.318 37.700 38.000 0.029 0.000 1.320 52 I HN 0.456 nan 8.210 nan 0.000 0.583 53 G N 3.382 112.194 108.800 0.020 0.000 2.216 53 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.269 53 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.269 53 G C 0.699 175.610 174.900 0.020 0.000 0.981 53 G CA 0.797 45.914 45.100 0.027 0.000 0.658 53 G HN 0.531 nan 8.290 nan 0.000 0.539 54 V N -0.579 119.302 119.914 -0.055 0.000 2.996 54 V HA 0.217 4.337 4.120 -0.000 0.000 0.235 54 V C 2.330 178.199 176.094 -0.375 0.000 1.205 54 V CA 2.823 64.988 62.300 -0.226 0.000 1.225 54 V CB 0.781 32.445 31.823 -0.264 0.000 0.995 54 V HN 0.836 nan 8.190 nan 0.000 0.484 55 T N -3.390 110.994 114.554 -0.283 0.000 2.992 55 T HA 0.306 4.656 4.350 -0.000 0.000 0.255 55 T C 0.342 174.826 174.700 -0.360 0.000 0.938 55 T CA 0.020 61.933 62.100 -0.311 0.000 0.895 55 T CB 0.311 68.969 68.868 -0.350 0.000 1.221 55 T HN 0.441 nan 8.240 nan 0.000 0.512 56 H N 1.665 120.610 119.070 -0.209 0.000 2.894 56 H HA 0.681 5.237 4.556 -0.000 0.000 0.368 56 H C 0.001 175.284 175.328 -0.075 0.000 1.181 56 H CA -0.519 55.452 56.048 -0.129 0.000 1.146 56 H CB 1.328 31.005 29.762 -0.142 0.000 1.839 56 H HN 0.247 nan 8.280 nan 0.000 0.557 57 T N -2.548 112.057 114.554 0.085 0.000 2.874 57 T HA 0.119 4.469 4.350 -0.000 0.000 0.281 57 T C 1.276 176.011 174.700 0.060 0.000 0.994 57 T CA -0.557 61.573 62.100 0.050 0.000 1.015 57 T CB 1.424 70.311 68.868 0.033 0.000 1.028 57 T HN 0.809 nan 8.240 nan 0.000 0.523 58 E N 1.017 121.241 120.200 0.041 0.000 2.023 58 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 58 E C 2.372 178.997 176.600 0.041 0.000 1.003 58 E CA 1.481 57.903 56.400 0.038 0.000 0.809 58 E CB -0.770 28.947 29.700 0.027 0.000 0.755 58 E HN 0.804 nan 8.360 nan 0.000 0.449 59 A N 0.929 123.770 122.820 0.036 0.000 1.903 59 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 59 A C 2.037 179.650 177.584 0.049 0.000 1.191 59 A CA 2.167 54.225 52.037 0.035 0.000 0.638 59 A CB -0.871 18.147 19.000 0.030 0.000 0.823 59 A HN 0.471 nan 8.150 nan 0.000 0.451 60 E N -0.599 119.641 120.200 0.067 0.000 2.049 60 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 60 E C 2.402 179.064 176.600 0.102 0.000 1.007 60 E CA 1.128 57.588 56.400 0.099 0.000 0.809 60 E CB -0.356 29.433 29.700 0.149 0.000 0.749 60 E HN 0.637 nan 8.360 nan 0.000 0.450 61 A N 1.671 124.544 122.820 0.088 0.000 1.883 61 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 61 A C 2.059 179.695 177.584 0.086 0.000 1.186 61 A CA 1.867 53.958 52.037 0.090 0.000 0.624 61 A CB -0.503 18.539 19.000 0.070 0.000 0.822 61 A HN 0.100 nan 8.150 nan 0.000 0.444 62 K N -0.436 119.990 120.400 0.043 0.000 2.001 62 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 62 K C 2.251 178.847 176.600 -0.006 0.000 1.050 62 K CA 1.552 57.840 56.287 0.002 0.000 0.934 62 K CB -0.422 32.081 32.500 0.006 0.000 0.718 62 K HN 0.379 nan 8.250 nan 0.000 0.443 63 A N 1.512 124.346 122.820 0.024 0.000 1.883 63 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 63 A C 2.234 179.844 177.584 0.044 0.000 1.186 63 A CA 1.620 53.673 52.037 0.027 0.000 0.624 63 A CB -0.817 18.210 19.000 0.044 0.000 0.822 63 A HN 0.399 nan 8.150 nan 0.000 0.444 64 L N -0.830 120.457 121.223 0.106 0.000 1.997 64 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 64 L C 3.035 180.005 176.870 0.166 0.000 1.074 64 L CA 1.544 56.512 54.840 0.212 0.000 0.763 64 L CB -0.420 41.831 42.059 0.319 0.000 0.890 64 L HN 0.463 nan 8.230 nan 0.000 0.434 65 A N -0.973 121.781 122.820 -0.110 0.000 2.067 65 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 65 A C 1.950 179.290 177.584 -0.406 0.000 1.158 65 A CA 1.396 52.934 52.037 -0.831 0.000 0.661 65 A CB -0.397 18.056 19.000 -0.911 0.000 0.801 65 A HN 0.549 nan 8.150 nan 0.000 0.452 66 E N -0.362 119.735 120.200 -0.172 0.000 2.481 66 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 66 E C 1.068 177.633 176.600 -0.058 0.000 1.047 66 E CA 0.179 56.517 56.400 -0.103 0.000 0.867 66 E CB 0.026 29.692 29.700 -0.057 0.000 0.858 66 E HN 0.689 nan 8.360 nan 0.000 0.513 67 E N 0.603 120.784 120.200 -0.032 0.000 2.511 67 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 67 E C -0.215 176.382 176.600 -0.005 0.000 1.066 67 E CA 0.149 56.548 56.400 -0.001 0.000 0.871 67 E CB 0.545 30.265 29.700 0.033 0.000 0.863 67 E HN -0.028 nan 8.360 nan 0.000 0.520 68 V N 1.346 121.243 119.914 -0.028 0.000 2.769 68 V HA 0.213 4.333 4.120 -0.000 0.000 0.312 68 V C -0.169 175.903 176.094 -0.037 0.000 1.061 68 V CA -0.981 61.310 62.300 -0.014 0.000 0.931 68 V CB 2.238 34.078 31.823 0.030 0.000 1.010 68 V HN -0.047 nan 8.190 nan 0.000 0.433 69 E N 2.459 122.644 120.200 -0.025 0.000 2.134 69 E HA 0.545 4.895 4.350 -0.000 0.000 0.278 69 E C -0.928 175.648 176.600 -0.039 0.000 0.959 69 E CA -0.234 56.145 56.400 -0.036 0.000 0.783 69 E CB 2.234 31.918 29.700 -0.026 0.000 1.095 69 E HN 0.472 nan 8.360 nan 0.000 0.399 70 V N 1.765 121.641 119.914 -0.063 0.000 3.096 70 V HA 0.302 4.422 4.120 -0.000 0.000 0.319 70 V C 0.185 176.206 176.094 -0.121 0.000 1.103 70 V CA -1.053 61.208 62.300 -0.065 0.000 1.016 70 V CB 1.753 33.544 31.823 -0.053 0.000 1.090 70 V HN 0.564 nan 8.190 nan 0.000 0.449 71 Q N 1.449 121.184 119.800 -0.109 0.000 2.430 71 Q HA 0.312 4.652 4.340 -0.000 0.000 0.245 71 Q C -1.130 174.749 176.000 -0.201 0.000 1.021 71 Q CA -0.273 55.437 55.803 -0.154 0.000 0.867 71 Q CB 0.785 29.474 28.738 -0.083 0.000 1.210 71 Q HN 0.857 nan 8.270 nan 0.000 0.487 72 D N 1.980 122.146 120.400 -0.390 0.000 2.569 72 D HA 0.828 5.468 4.640 -0.000 0.000 0.266 72 D C -0.104 175.977 176.300 -0.364 0.000 1.164 72 D CA 0.724 54.494 54.000 -0.382 0.000 1.071 72 D CB 1.488 41.991 40.800 -0.495 0.000 1.183 72 D HN 0.721 nan 8.370 nan 0.000 0.613 73 G N -0.148 108.611 108.800 -0.067 0.000 2.384 73 G HA2 0.063 4.023 3.960 -0.000 0.000 0.668 73 G HA3 0.063 4.023 3.960 -0.000 0.000 0.668 73 G C -2.497 172.479 174.900 0.127 0.000 1.280 73 G CA -0.495 44.739 45.100 0.223 0.000 0.992 73 G HN 0.575 nan 8.290 nan 0.000 0.512 74 P HA 0.369 nan 4.420 nan 0.000 0.274 74 P C -0.191 177.217 177.300 0.179 0.000 1.246 74 P CA 0.326 63.527 63.100 0.167 0.000 0.795 74 P CB 0.800 32.554 31.700 0.091 0.000 1.006 75 D N 0.513 120.982 120.400 0.116 0.000 2.197 75 D HA -0.000 4.640 4.640 -0.000 0.000 0.290 75 D C 1.000 177.280 176.300 -0.033 0.000 1.145 75 D CA 0.316 54.286 54.000 -0.050 0.000 1.061 75 D CB -0.387 40.263 40.800 -0.250 0.000 1.151 75 D HN 0.432 nan 8.370 nan 0.000 0.504 76 E N -1.224 118.934 120.200 -0.070 0.000 2.415 76 E HA 0.083 4.433 4.350 -0.000 0.000 0.197 76 E C 1.106 177.689 176.600 -0.027 0.000 1.007 76 E CA 0.002 56.378 56.400 -0.041 0.000 0.890 76 E CB 0.114 29.783 29.700 -0.052 0.000 0.891 76 E HN 0.297 nan 8.360 nan 0.000 0.496 77 N N 0.046 118.728 118.700 -0.030 0.000 2.325 77 N HA 0.016 4.756 4.740 -0.000 0.000 0.182 77 N C 1.023 176.533 175.510 0.001 0.000 1.088 77 N CA 0.920 53.961 53.050 -0.016 0.000 0.879 77 N CB 1.380 39.855 38.487 -0.020 0.000 0.983 77 N HN 0.206 nan 8.380 nan 0.000 0.471 78 G N 0.881 109.687 108.800 0.010 0.000 2.141 78 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.195 78 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.195 78 G C -0.516 174.412 174.900 0.046 0.000 1.012 78 G CA -0.376 44.742 45.100 0.030 0.000 0.696 78 G HN 0.137 nan 8.290 nan 0.000 0.508 79 E N -0.100 120.134 120.200 0.057 0.000 2.191 79 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 79 E C 0.612 177.314 176.600 0.171 0.000 0.948 79 E CA -0.725 55.725 56.400 0.084 0.000 0.802 79 E CB 1.630 31.367 29.700 0.061 0.000 1.137 79 E HN 0.336 nan 8.360 nan 0.000 0.397 80 L N 3.921 125.234 121.223 0.149 0.000 2.367 80 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 80 L C 0.077 177.082 176.870 0.225 0.000 1.129 80 L CA -0.324 54.614 54.840 0.163 0.000 0.839 80 L CB -0.182 41.913 42.059 0.060 0.000 1.133 80 L HN 0.407 nan 8.230 nan 0.000 0.453 81 F N 1.288 121.240 119.950 0.005 0.000 2.563 81 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 81 F C -0.434 175.368 175.800 0.004 0.000 1.076 81 F CA -1.494 56.508 58.000 0.003 0.000 0.921 81 F CB 1.120 40.121 39.000 0.002 0.000 1.209 81 F HN 0.122 nan 8.300 nan 0.000 0.462 82 M N 3.206 122.790 119.600 -0.026 0.000 2.241 82 M HA 0.477 4.957 4.480 -0.000 0.000 0.335 82 M C -0.255 175.988 176.300 -0.095 0.000 1.122 82 M CA -0.063 55.171 55.300 -0.110 0.000 1.164 82 M CB 1.372 33.959 32.600 -0.021 0.000 1.459 82 M HN 1.007 nan 8.290 nan 0.000 0.461 83 R N 1.529 121.949 120.500 -0.132 0.000 2.692 83 R HA 0.692 5.032 4.340 -0.000 0.000 0.269 83 R C -3.135 173.131 176.300 -0.057 0.000 1.030 83 R CA -1.478 54.587 56.100 -0.058 0.000 0.882 83 R CB 1.170 31.412 30.300 -0.096 0.000 1.250 83 R HN 0.328 nan 8.270 nan 0.000 0.465 84 P HA 0.074 nan 4.420 nan 0.000 0.269 84 P C -0.195 177.061 177.300 -0.074 0.000 1.215 84 P CA 0.074 63.147 63.100 -0.044 0.000 0.780 84 P CB 0.717 32.401 31.700 -0.026 0.000 0.898 85 G N 2.049 110.782 108.800 -0.111 0.000 2.415 85 G HA2 0.347 4.307 3.960 -0.000 0.000 0.269 85 G HA3 0.347 4.307 3.960 -0.000 0.000 0.269 85 G C -0.435 174.352 174.900 -0.188 0.000 1.209 85 G CA -0.558 44.439 45.100 -0.172 0.000 0.835 85 G HN 0.391 nan 8.290 nan 0.000 0.534 86 K N 1.167 121.468 120.400 -0.165 0.000 2.221 86 K HA 0.309 4.629 4.320 -0.000 0.000 0.243 86 K C 1.561 178.070 176.600 -0.152 0.000 0.968 86 K CA -0.849 55.364 56.287 -0.123 0.000 0.846 86 K CB 2.498 34.965 32.500 -0.056 0.000 1.141 86 K HN 0.477 nan 8.250 nan 0.000 0.434 87 I N -1.211 119.305 120.570 -0.090 0.000 2.502 87 I HA -0.274 3.896 4.170 -0.000 0.000 0.258 87 I C 1.484 177.606 176.117 0.008 0.000 1.172 87 I CA 1.430 62.716 61.300 -0.025 0.000 1.430 87 I CB -0.667 37.340 38.000 0.013 0.000 1.086 87 I HN 0.435 nan 8.210 nan 0.000 0.440 88 S N -0.562 115.132 115.700 -0.009 0.000 2.603 88 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 88 S C 0.444 175.070 174.600 0.043 0.000 0.967 88 S CA -0.335 57.870 58.200 0.008 0.000 0.920 88 S CB -0.562 62.654 63.200 0.026 0.000 0.773 88 S HN 0.421 nan 8.310 nan 0.000 0.529 89 D N 0.937 121.371 120.400 0.056 0.000 2.312 89 D HA 0.335 4.975 4.640 -0.000 0.000 0.248 89 D C -0.493 175.965 176.300 0.264 0.000 1.086 89 D CA -0.206 53.897 54.000 0.172 0.000 0.948 89 D CB 0.509 41.366 40.800 0.094 0.000 1.162 89 D HN 0.159 nan 8.370 nan 0.000 0.446 90 Y N -0.185 120.235 120.300 0.200 0.000 2.408 90 Y HA 0.212 4.762 4.550 -0.000 0.000 0.324 90 Y C 0.736 176.903 175.900 0.445 0.000 1.302 90 Y CA -0.783 57.420 58.100 0.172 0.000 1.384 90 Y CB 0.376 38.849 38.460 0.022 0.000 1.367 90 Y HN 0.162 nan 8.280 nan 0.000 0.525 91 F N 2.082 122.240 119.950 0.348 0.000 2.543 91 F HA 0.203 4.730 4.527 -0.000 0.000 0.375 91 F C -1.798 174.179 175.800 0.294 0.000 1.075 91 F CA -3.298 54.889 58.000 0.311 0.000 1.225 91 F CB -0.792 38.349 39.000 0.235 0.000 1.099 91 F HN 0.154 nan 8.300 nan 0.000 0.561 92 P HA 0.022 nan 4.420 nan 0.000 0.265 92 P C -0.459 176.974 177.300 0.222 0.000 1.193 92 P CA -0.006 63.257 63.100 0.272 0.000 0.765 92 P CB 0.490 32.311 31.700 0.200 0.000 0.823 93 K N 4.532 125.032 120.400 0.165 0.000 2.270 93 K HA 0.150 4.470 4.320 -0.000 0.000 0.276 93 K C -1.634 175.018 176.600 0.086 0.000 1.023 93 K CA -1.156 55.225 56.287 0.157 0.000 0.955 93 K CB 0.140 32.722 32.500 0.137 0.000 0.975 93 K HN 0.325 nan 8.250 nan 0.000 0.471 94 P HA 0.023 nan 4.420 nan 0.000 0.240 94 P C -1.000 175.988 177.300 -0.520 0.000 1.190 94 P CA 0.718 63.690 63.100 -0.213 0.000 0.781 94 P CB 0.345 31.930 31.700 -0.192 0.000 0.931 95 Y N -2.446 117.871 120.300 0.029 0.000 2.581 95 Y HA 0.389 4.939 4.550 -0.000 0.000 0.345 95 Y C -1.859 174.054 175.900 0.023 0.000 1.036 95 Y CA -2.490 55.622 58.100 0.020 0.000 1.042 95 Y CB 0.240 38.711 38.460 0.018 0.000 1.289 95 Y HN -0.303 nan 8.280 nan 0.000 0.471 96 P HA 0.091 nan 4.420 nan 0.000 0.245 96 P C -1.224 176.129 177.300 0.089 0.000 1.206 96 P CA 0.689 63.847 63.100 0.097 0.000 0.781 96 P CB 0.287 32.028 31.700 0.067 0.000 0.994 97 N N -4.869 113.898 118.700 0.112 0.000 4.107 97 N HA 0.041 4.781 4.740 -0.000 0.000 0.213 97 N C -2.748 172.788 175.510 0.044 0.000 1.216 97 N CA -1.343 51.747 53.050 0.066 0.000 0.925 97 N CB -0.311 38.203 38.487 0.045 0.000 1.541 97 N HN -0.346 nan 8.380 nan 0.000 0.524 98 P HA -0.210 nan 4.420 nan 0.000 0.216 98 P C 0.531 177.804 177.300 -0.044 0.000 1.150 98 P CA 1.571 64.650 63.100 -0.034 0.000 0.843 98 P CB 0.322 32.015 31.700 -0.012 0.000 0.787 99 E N 0.386 120.581 120.200 -0.009 0.000 2.070 99 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 99 E C 2.318 178.915 176.600 -0.005 0.000 1.004 99 E CA 1.876 58.274 56.400 -0.004 0.000 0.805 99 E CB -1.258 28.449 29.700 0.012 0.000 0.744 99 E HN 0.274 nan 8.360 nan 0.000 0.451 100 A N 0.949 123.783 122.820 0.023 0.000 1.835 100 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 100 A C 2.413 180.004 177.584 0.011 0.000 1.199 100 A CA 2.200 54.282 52.037 0.075 0.000 0.615 100 A CB -1.238 17.866 19.000 0.173 0.000 0.838 100 A HN 0.292 nan 8.150 nan 0.000 0.444 101 A N -0.222 122.456 122.820 -0.237 0.000 1.881 101 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 101 A C 2.228 179.564 177.584 -0.413 0.000 1.215 101 A CA 2.243 53.693 52.037 -0.978 0.000 0.648 101 A CB -0.745 17.516 19.000 -1.231 0.000 0.832 101 A HN 0.572 nan 8.150 nan 0.000 0.455 102 R N -1.021 119.340 120.500 -0.231 0.000 2.136 102 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 102 R C 2.491 178.754 176.300 -0.061 0.000 1.131 102 R CA 1.715 57.746 56.100 -0.114 0.000 0.937 102 R CB -0.678 29.585 30.300 -0.060 0.000 0.863 102 R HN 0.572 nan 8.270 nan 0.000 0.435 103 A N 0.578 123.381 122.820 -0.030 0.000 2.032 103 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 103 A C 1.970 179.571 177.584 0.030 0.000 1.165 103 A CA 1.855 53.897 52.037 0.008 0.000 0.645 103 A CB -0.405 18.610 19.000 0.025 0.000 0.807 103 A HN 0.470 nan 8.150 nan 0.000 0.453 104 A N -1.551 121.299 122.820 0.049 0.000 2.415 104 A HA 0.300 4.620 4.320 -0.000 0.000 0.248 104 A C 0.778 178.405 177.584 0.071 0.000 1.299 104 A CA -0.012 52.087 52.037 0.104 0.000 0.899 104 A CB -0.094 19.060 19.000 0.258 0.000 0.997 104 A HN 0.427 nan 8.150 nan 0.000 0.506 105 N N 0.809 119.517 118.700 0.013 0.000 2.286 105 N HA 0.029 4.769 4.740 -0.000 0.000 0.245 105 N C -0.895 174.619 175.510 0.007 0.000 1.363 105 N CA -0.171 52.882 53.050 0.005 0.000 0.822 105 N CB 0.436 38.900 38.487 -0.038 0.000 1.345 105 N HN 0.309 nan 8.380 nan 0.000 0.494 106 N N 0.611 119.318 118.700 0.011 0.000 2.814 106 N HA -0.158 4.582 4.740 -0.000 0.000 0.247 106 N C 0.885 176.400 175.510 0.008 0.000 1.089 106 N CA 1.070 54.127 53.050 0.013 0.000 0.682 106 N CB -1.487 37.013 38.487 0.021 0.000 0.970 106 N HN 0.566 nan 8.380 nan 0.000 0.554 107 G N -1.784 107.015 108.800 -0.001 0.000 2.184 107 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.264 107 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.264 107 G C 0.252 175.151 174.900 -0.002 0.000 0.975 107 G CA 1.030 46.130 45.100 -0.002 0.000 0.642 107 G HN 1.273 nan 8.290 nan 0.000 0.536 108 A N -0.316 122.500 122.820 -0.006 0.000 2.310 108 A HA 0.782 5.102 4.320 -0.000 0.000 0.299 108 A C -0.151 177.415 177.584 -0.030 0.000 1.147 108 A CA -0.316 51.722 52.037 0.002 0.000 0.818 108 A CB 1.264 20.274 19.000 0.016 0.000 1.096 108 A HN 1.357 nan 8.150 nan 0.000 0.495 109 L N 4.990 126.209 121.223 -0.007 0.000 2.283 109 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 109 L C -2.138 174.747 176.870 0.024 0.000 1.033 109 L CA -2.055 52.766 54.840 -0.032 0.000 0.848 109 L CB 1.112 43.166 42.059 -0.010 0.000 1.226 109 L HN 0.451 nan 8.230 nan 0.000 0.429 110 P HA 0.183 nan 4.420 nan 0.000 0.268 110 P C -2.579 174.883 177.300 0.271 0.000 1.485 110 P CA -1.172 61.981 63.100 0.087 0.000 1.102 110 P CB -0.247 31.261 31.700 -0.319 0.000 1.501 111 P HA -0.106 nan 4.420 nan 0.000 0.263 111 P C 0.194 177.670 177.300 0.293 0.000 1.175 111 P CA 0.382 63.626 63.100 0.239 0.000 0.761 111 P CB 0.856 32.657 31.700 0.169 0.000 0.794 112 D N 2.992 123.530 120.400 0.230 0.000 2.525 112 D HA -0.054 4.586 4.640 -0.000 0.000 0.235 112 D C -0.148 176.257 176.300 0.175 0.000 1.137 112 D CA 0.208 54.349 54.000 0.234 0.000 0.868 112 D CB 0.444 41.367 40.800 0.205 0.000 1.180 112 D HN 0.332 nan 8.370 nan 0.000 0.465 113 L N 3.980 125.294 121.223 0.151 0.000 2.783 113 L HA 0.102 4.442 4.340 -0.000 0.000 0.235 113 L C 1.231 178.106 176.870 0.008 0.000 1.260 113 L CA -0.435 54.434 54.840 0.049 0.000 1.184 113 L CB 0.377 42.439 42.059 0.003 0.000 1.472 113 L HN 0.279 nan 8.230 nan 0.000 0.426 114 S N -0.867 114.859 115.700 0.044 0.000 2.517 114 S HA 0.083 4.553 4.470 -0.000 0.000 0.228 114 S C 1.045 175.478 174.600 -0.278 0.000 1.060 114 S CA 0.486 58.634 58.200 -0.086 0.000 0.937 114 S CB 0.112 63.397 63.200 0.141 0.000 0.840 114 S HN 0.455 nan 8.310 nan 0.000 0.546 115 Y N 0.910 121.168 120.300 -0.070 0.000 2.555 115 Y HA 0.382 4.932 4.550 -0.000 0.000 0.259 115 Y C 1.550 177.383 175.900 -0.113 0.000 1.179 115 Y CA -0.698 57.325 58.100 -0.128 0.000 1.230 115 Y CB -0.072 38.295 38.460 -0.155 0.000 1.146 115 Y HN 0.172 nan 8.280 nan 0.000 0.526 116 I N 0.177 120.759 120.570 0.019 0.000 2.194 116 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 116 I C 2.053 178.137 176.117 -0.055 0.000 1.093 116 I CA 1.599 62.891 61.300 -0.013 0.000 1.355 116 I CB -0.538 37.452 38.000 -0.016 0.000 1.046 116 I HN 0.078 nan 8.210 nan 0.000 0.413 117 V N 0.387 120.253 119.914 -0.080 0.000 2.380 117 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 117 V C 1.970 177.997 176.094 -0.112 0.000 1.063 117 V CA 2.253 64.490 62.300 -0.105 0.000 1.055 117 V CB -1.389 30.340 31.823 -0.156 0.000 0.657 117 V HN 0.477 nan 8.190 nan 0.000 0.455 118 N N -0.016 118.629 118.700 -0.091 0.000 2.280 118 N HA 0.280 5.020 4.740 -0.000 0.000 0.192 118 N C 1.382 176.819 175.510 -0.120 0.000 1.109 118 N CA 0.938 53.932 53.050 -0.093 0.000 0.855 118 N CB 0.795 39.257 38.487 -0.043 0.000 0.974 118 N HN 0.571 nan 8.380 nan 0.000 0.482 119 A N -0.066 122.683 122.820 -0.117 0.000 2.348 119 A HA 0.240 4.560 4.320 -0.000 0.000 0.224 119 A C 0.487 177.943 177.584 -0.213 0.000 1.227 119 A CA 0.178 52.127 52.037 -0.146 0.000 0.885 119 A CB 0.479 19.428 19.000 -0.086 0.000 0.933 119 A HN -0.106 nan 8.150 nan 0.000 0.506 120 R N 0.340 120.685 120.500 -0.259 0.000 2.480 120 R HA 0.301 4.641 4.340 -0.000 0.000 0.306 120 R C -1.431 174.662 176.300 -0.345 0.000 0.958 120 R CA -0.655 55.220 56.100 -0.376 0.000 0.861 120 R CB 0.437 30.389 30.300 -0.580 0.000 1.171 120 R HN 0.439 nan 8.270 nan 0.000 0.445 121 H N 0.579 119.477 119.070 -0.286 0.000 3.217 121 H HA 0.109 4.665 4.556 -0.000 0.000 0.272 121 H C 1.387 176.615 175.328 -0.167 0.000 0.929 121 H CA 2.244 58.174 56.048 -0.196 0.000 1.425 121 H CB 0.276 29.932 29.762 -0.177 0.000 1.505 121 H HN 0.986 nan 8.280 nan 0.000 0.542 122 G N 1.737 110.546 108.800 0.014 0.000 2.428 122 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.199 122 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.199 122 G C 0.851 175.790 174.900 0.065 0.000 1.005 122 G CA -0.008 45.141 45.100 0.081 0.000 0.671 122 G HN 1.214 nan 8.290 nan 0.000 0.485 123 G N 1.364 110.150 108.800 -0.023 0.000 2.578 123 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.284 123 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.284 123 G C 1.132 176.027 174.900 -0.007 0.000 1.283 123 G CA 1.458 46.526 45.100 -0.053 0.000 0.944 123 G HN 1.688 nan 8.290 nan 0.000 0.558 124 E N 0.036 120.135 120.200 -0.167 0.000 2.284 124 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 124 E C 1.526 178.158 176.600 0.053 0.000 1.008 124 E CA 1.984 58.207 56.400 -0.294 0.000 0.829 124 E CB -0.285 28.835 29.700 -0.966 0.000 0.744 124 E HN 0.528 nan 8.360 nan 0.000 0.491 125 D N 0.175 120.706 120.400 0.217 0.000 2.117 125 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 125 D C 1.687 178.176 176.300 0.315 0.000 0.982 125 D CA 1.006 55.288 54.000 0.471 0.000 0.828 125 D CB -0.377 40.683 40.800 0.434 0.000 0.967 125 D HN 0.405 nan 8.370 nan 0.000 0.464 126 Y N 0.951 121.305 120.300 0.091 0.000 2.176 126 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 126 Y C 2.166 178.074 175.900 0.014 0.000 1.122 126 Y CA 1.025 59.128 58.100 0.005 0.000 1.128 126 Y CB -0.269 38.190 38.460 -0.003 0.000 1.005 126 Y HN -0.244 nan 8.280 nan 0.000 0.509 127 V N 0.731 120.898 119.914 0.422 0.000 2.453 127 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 127 V C 2.121 178.280 176.094 0.108 0.000 1.068 127 V CA 2.165 64.623 62.300 0.263 0.000 1.070 127 V CB -1.057 30.895 31.823 0.215 0.000 0.664 127 V HN 0.542 nan 8.190 nan 0.000 0.461 128 F N 1.251 121.209 119.950 0.014 0.000 2.060 128 F HA -0.161 4.366 4.527 -0.000 0.000 0.295 128 F C 2.661 178.374 175.800 -0.146 0.000 1.120 128 F CA 2.020 59.984 58.000 -0.059 0.000 1.205 128 F CB -0.434 38.449 39.000 -0.195 0.000 0.986 128 F HN 0.062 nan 8.300 nan 0.000 0.470 129 S N 0.774 116.410 115.700 -0.106 0.000 2.383 129 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 129 S C 1.864 176.363 174.600 -0.169 0.000 1.030 129 S CA 1.341 59.415 58.200 -0.210 0.000 1.002 129 S CB -0.730 62.021 63.200 -0.748 0.000 0.829 129 S HN 0.368 nan 8.310 nan 0.000 0.467 130 L N 2.067 123.077 121.223 -0.356 0.000 1.994 130 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 130 L C 1.992 178.676 176.870 -0.310 0.000 1.071 130 L CA 1.639 56.280 54.840 -0.333 0.000 0.745 130 L CB -0.826 41.006 42.059 -0.379 0.000 0.892 130 L HN 0.286 nan 8.230 nan 0.000 0.431 131 L N -0.989 120.105 121.223 -0.215 0.000 1.990 131 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 131 L C 2.506 179.329 176.870 -0.079 0.000 1.072 131 L CA 2.230 56.999 54.840 -0.119 0.000 0.755 131 L CB -1.480 40.485 42.059 -0.158 0.000 0.889 131 L HN 0.534 nan 8.230 nan 0.000 0.432 132 T N -3.293 111.130 114.554 -0.219 0.000 2.770 132 T HA -0.045 4.305 4.350 -0.000 0.000 0.258 132 T C 1.919 176.647 174.700 0.047 0.000 1.039 132 T CA 0.728 62.760 62.100 -0.113 0.000 1.143 132 T CB -1.078 67.639 68.868 -0.251 0.000 0.866 132 T HN 0.352 nan 8.240 nan 0.000 0.428 133 G N 0.299 109.149 108.800 0.084 0.000 2.601 133 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.214 133 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.214 133 G C 0.169 175.091 174.900 0.036 0.000 1.132 133 G CA -0.159 45.005 45.100 0.105 0.000 0.761 133 G HN 0.651 nan 8.290 nan 0.000 0.550 134 Y N 0.073 120.394 120.300 0.035 0.000 2.810 134 Y HA 0.228 4.778 4.550 -0.000 0.000 0.332 134 Y C 1.396 177.337 175.900 0.069 0.000 1.243 134 Y CA 0.167 58.290 58.100 0.038 0.000 1.537 134 Y CB 0.208 38.684 38.460 0.028 0.000 1.265 134 Y HN 0.396 nan 8.280 nan 0.000 0.572 135 C N 0.403 119.895 119.300 0.321 0.000 3.266 135 C HA 0.418 4.878 4.460 -0.000 0.000 0.369 135 C C -1.284 173.890 174.990 0.307 0.000 1.580 135 C CA -1.327 57.843 59.018 0.254 0.000 1.165 135 C CB 1.198 29.048 27.740 0.183 0.000 1.835 135 C HN 0.632 nan 8.230 nan 0.000 0.433 136 D N 3.047 123.536 120.400 0.149 0.000 2.302 136 D HA 0.424 5.064 4.640 -0.000 0.000 0.248 136 D C -2.225 173.914 176.300 -0.268 0.000 1.094 136 D CA -0.268 53.738 54.000 0.010 0.000 0.897 136 D CB 1.191 41.977 40.800 -0.024 0.000 1.200 136 D HN 0.538 nan 8.370 nan 0.000 0.429 137 P HA 0.118 nan 4.420 nan 0.000 0.271 137 P C -2.277 174.708 177.300 -0.525 0.000 1.220 137 P CA -0.881 61.561 63.100 -1.097 0.000 0.768 137 P CB 0.306 31.617 31.700 -0.649 0.000 0.848 138 P HA 0.092 nan 4.420 nan 0.000 0.282 138 P C -0.315 176.899 177.300 -0.144 0.000 1.286 138 P CA -0.371 62.611 63.100 -0.196 0.000 0.777 138 P CB 0.315 31.945 31.700 -0.116 0.000 1.184 139 A N -0.734 122.036 122.820 -0.084 0.000 2.548 139 A HA 0.396 4.716 4.320 -0.000 0.000 0.247 139 A C 1.366 178.921 177.584 -0.048 0.000 1.067 139 A CA 0.738 52.740 52.037 -0.059 0.000 0.757 139 A CB -1.662 17.315 19.000 -0.038 0.000 0.996 139 A HN 0.932 nan 8.150 nan 0.000 0.504 140 G N 0.930 109.704 108.800 -0.043 0.000 2.157 140 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.248 140 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.248 140 G C 0.056 174.942 174.900 -0.023 0.000 0.979 140 G CA 0.106 45.190 45.100 -0.026 0.000 0.650 140 G HN 1.804 nan 8.290 nan 0.000 0.529 141 V N 0.634 120.520 119.914 -0.047 0.000 2.357 141 V HA 0.700 4.820 4.120 -0.000 0.000 0.284 141 V C 0.542 176.616 176.094 -0.034 0.000 1.018 141 V CA -0.677 61.605 62.300 -0.031 0.000 0.841 141 V CB 1.566 33.355 31.823 -0.057 0.000 0.991 141 V HN 1.052 nan 8.190 nan 0.000 0.437 142 V N 2.970 122.886 119.914 0.003 0.000 2.328 142 V HA 0.626 4.746 4.120 -0.000 0.000 0.278 142 V C -0.092 176.021 176.094 0.033 0.000 1.021 142 V CA -0.648 61.655 62.300 0.005 0.000 0.838 142 V CB 1.139 32.965 31.823 0.004 0.000 0.999 142 V HN 0.535 nan 8.190 nan 0.000 0.447 143 V N 5.424 125.360 119.914 0.036 0.000 2.385 143 V HA 0.371 4.491 4.120 -0.000 0.000 0.269 143 V C 0.953 177.056 176.094 0.015 0.000 1.043 143 V CA -0.495 61.841 62.300 0.059 0.000 0.906 143 V CB 0.804 32.686 31.823 0.099 0.000 0.995 143 V HN 1.063 nan 8.190 nan 0.000 0.467 144 R N 3.944 124.455 120.500 0.018 0.000 2.587 144 R HA -0.075 4.265 4.340 -0.000 0.000 0.268 144 R C 0.654 176.936 176.300 -0.031 0.000 0.978 144 R CA 0.050 56.150 56.100 -0.000 0.000 1.097 144 R CB 0.408 30.715 30.300 0.011 0.000 0.917 144 R HN 0.917 nan 8.270 nan 0.000 0.414 145 E N 2.966 123.145 120.200 -0.034 0.000 2.493 145 E HA -0.045 4.305 4.350 -0.000 0.000 0.255 145 E C 0.411 176.972 176.600 -0.065 0.000 0.999 145 E CA 0.994 57.361 56.400 -0.055 0.000 0.934 145 E CB 0.156 29.835 29.700 -0.035 0.000 0.940 145 E HN 0.854 nan 8.360 nan 0.000 0.473 146 G N 3.735 112.463 108.800 -0.120 0.000 2.238 146 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 146 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 146 G C 0.027 174.837 174.900 -0.150 0.000 0.996 146 G CA 0.028 45.065 45.100 -0.105 0.000 0.632 146 G HN 0.496 nan 8.290 nan 0.000 0.503 147 L N 1.261 122.379 121.223 -0.174 0.000 2.331 147 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 147 L C 0.360 177.074 176.870 -0.260 0.000 1.022 147 L CA -1.233 53.544 54.840 -0.106 0.000 0.812 147 L CB 1.453 43.499 42.059 -0.020 0.000 1.257 147 L HN 0.243 nan 8.230 nan 0.000 0.435 148 H N 0.122 119.214 119.070 0.038 0.000 2.616 148 H HA 0.343 4.899 4.556 -0.000 0.000 0.353 148 H C -1.111 174.315 175.328 0.164 0.000 1.170 148 H CA -0.540 55.563 56.048 0.092 0.000 1.212 148 H CB 1.089 30.879 29.762 0.046 0.000 1.653 148 H HN 0.343 nan 8.280 nan 0.000 0.537 149 Y N 1.344 121.768 120.300 0.206 0.000 2.301 149 Y HA 0.287 4.837 4.550 -0.000 0.000 0.328 149 Y C -0.196 175.844 175.900 0.232 0.000 1.242 149 Y CA -0.177 58.021 58.100 0.163 0.000 1.323 149 Y CB 0.745 39.267 38.460 0.104 0.000 1.266 149 Y HN 0.650 nan 8.280 nan 0.000 0.527 150 N N 6.384 124.734 118.700 -0.583 0.000 2.839 150 N HA 0.126 4.866 4.740 -0.000 0.000 0.258 150 N C -2.652 172.493 175.510 -0.609 0.000 1.150 150 N CA -1.158 51.642 53.050 -0.416 0.000 0.957 150 N CB 2.214 40.512 38.487 -0.314 0.000 1.560 150 N HN 0.344 nan 8.380 nan 0.000 0.588 151 P HA -0.099 nan 4.420 nan 0.000 0.218 151 P C 0.952 178.144 177.300 -0.181 0.000 1.149 151 P CA 1.048 63.929 63.100 -0.366 0.000 0.817 151 P CB 0.251 31.798 31.700 -0.254 0.000 0.785 152 Y N -0.763 119.471 120.300 -0.111 0.000 2.314 152 Y HA 0.076 4.626 4.550 -0.000 0.000 0.293 152 Y C 1.509 177.388 175.900 -0.035 0.000 1.129 152 Y CA -0.288 57.756 58.100 -0.094 0.000 1.201 152 Y CB -1.262 37.073 38.460 -0.209 0.000 0.999 152 Y HN -0.123 nan 8.280 nan 0.000 0.541 153 F N 4.289 124.231 119.950 -0.014 0.000 2.443 153 F HA 0.299 4.826 4.527 -0.000 0.000 0.353 153 F C -2.088 173.751 175.800 0.065 0.000 1.101 153 F CA -3.134 54.894 58.000 0.047 0.000 1.226 153 F CB 0.564 39.552 39.000 -0.020 0.000 1.140 153 F HN -0.182 nan 8.300 nan 0.000 0.557 154 P HA 0.135 nan 4.420 nan 0.000 0.265 154 P C 0.391 177.704 177.300 0.021 0.000 1.222 154 P CA 1.139 64.113 63.100 -0.209 0.000 0.767 154 P CB 0.691 32.198 31.700 -0.321 0.000 0.801 155 G N 3.790 112.671 108.800 0.134 0.000 2.234 155 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.235 155 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.235 155 G C 0.629 175.660 174.900 0.219 0.000 0.997 155 G CA 0.340 45.558 45.100 0.197 0.000 0.623 155 G HN 0.412 nan 8.290 nan 0.000 0.514 156 Q N -2.050 117.898 119.800 0.245 0.000 2.284 156 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 156 Q C 0.916 176.901 176.000 -0.024 0.000 0.682 156 Q CA 2.380 58.186 55.803 0.004 0.000 1.401 156 Q CB -2.076 26.565 28.738 -0.161 0.000 1.643 156 Q HN 2.215 nan 8.270 nan 0.000 0.717 157 A N 0.528 123.418 122.820 0.117 0.000 2.540 157 A HA 0.642 4.962 4.320 -0.000 0.000 0.340 157 A C -0.393 177.061 177.584 -0.217 0.000 1.424 157 A CA -0.440 51.612 52.037 0.025 0.000 0.940 157 A CB 0.299 19.352 19.000 0.090 0.000 1.149 157 A HN 0.360 nan 8.150 nan 0.000 0.505 158 I N 2.434 122.761 120.570 -0.404 0.000 2.353 158 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 158 I C 1.158 177.155 176.117 -0.200 0.000 0.992 158 I CA -0.314 60.533 61.300 -0.754 0.000 1.268 158 I CB 1.715 39.245 38.000 -0.782 0.000 1.387 158 I HN 0.547 nan 8.210 nan 0.000 0.478 159 G N 6.965 115.664 108.800 -0.168 0.000 2.956 159 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.207 159 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.207 159 G C 0.466 175.400 174.900 0.056 0.000 1.162 159 G CA -0.232 44.875 45.100 0.011 0.000 0.796 159 G HN 0.578 nan 8.290 nan 0.000 0.527 160 M N 1.791 121.414 119.600 0.039 0.000 2.113 160 M HA 0.687 5.167 4.480 -0.000 0.000 0.352 160 M C 0.134 176.378 176.300 -0.094 0.000 1.170 160 M CA -0.699 54.630 55.300 0.048 0.000 1.053 160 M CB 1.355 34.042 32.600 0.145 0.000 1.601 160 M HN 0.016 nan 8.290 nan 0.000 0.459 161 A N 6.682 129.348 122.820 -0.256 0.000 2.440 161 A HA 0.458 4.778 4.320 -0.000 0.000 0.251 161 A C -2.444 174.854 177.584 -0.477 0.000 1.089 161 A CA -1.272 50.387 52.037 -0.630 0.000 0.779 161 A CB -0.729 18.061 19.000 -0.350 0.000 1.022 161 A HN 0.645 nan 8.150 nan 0.000 0.492 162 P HA -0.016 nan 4.420 nan 0.000 0.250 162 P C -1.618 175.567 177.300 -0.193 0.000 1.161 162 P CA -0.384 62.297 63.100 -0.699 0.000 0.863 162 P CB 0.177 31.379 31.700 -0.830 0.000 0.827 163 P HA -0.054 nan 4.420 nan 0.000 0.223 163 P C 0.296 177.517 177.300 -0.132 0.000 1.151 163 P CA 1.166 64.241 63.100 -0.043 0.000 0.787 163 P CB 0.253 31.973 31.700 0.032 0.000 0.788 164 I N -2.348 118.162 120.570 -0.100 0.000 2.689 164 I HA 0.637 4.807 4.170 -0.000 0.000 0.299 164 I C -1.309 174.751 176.117 -0.094 0.000 1.059 164 I CA -1.795 59.372 61.300 -0.222 0.000 1.055 164 I CB 2.221 40.139 38.000 -0.138 0.000 1.243 164 I HN -0.186 nan 8.210 nan 0.000 0.425 165 Y N 1.520 121.798 120.300 -0.038 0.000 2.436 165 Y HA 0.462 5.012 4.550 -0.000 0.000 0.327 165 Y C -0.753 175.120 175.900 -0.045 0.000 1.138 165 Y CA -1.443 56.635 58.100 -0.037 0.000 1.042 165 Y CB 0.393 38.827 38.460 -0.043 0.000 1.302 165 Y HN 0.614 nan 8.280 nan 0.000 0.439 166 N N 3.505 122.290 118.700 0.141 0.000 1.903 166 N HA -0.193 4.547 4.740 -0.000 0.000 0.309 166 N C 0.212 175.768 175.510 0.077 0.000 1.241 166 N CA 1.779 54.870 53.050 0.067 0.000 0.802 166 N CB 0.147 38.669 38.487 0.059 0.000 1.026 166 N HN 1.087 nan 8.380 nan 0.000 0.492 167 E N -0.971 119.215 120.200 -0.023 0.000 3.680 167 E HA -0.289 4.061 4.350 -0.000 0.000 0.309 167 E C 0.934 177.511 176.600 -0.037 0.000 0.793 167 E CA 0.710 57.086 56.400 -0.042 0.000 1.083 167 E CB -1.221 28.481 29.700 0.003 0.000 1.548 167 E HN 0.712 nan 8.360 nan 0.000 0.456 168 I N 0.801 121.325 120.570 -0.077 0.000 2.597 168 I HA -0.179 3.991 4.170 -0.000 0.000 0.262 168 I C 1.037 177.054 176.117 -0.165 0.000 1.194 168 I CA 1.464 62.644 61.300 -0.201 0.000 1.437 168 I CB 0.073 37.665 38.000 -0.680 0.000 1.096 168 I HN 0.271 nan 8.210 nan 0.000 0.451 169 L N -2.154 118.964 121.223 -0.175 0.000 2.828 169 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 169 L C -1.818 174.933 176.870 -0.197 0.000 1.106 169 L CA -0.937 53.806 54.840 -0.161 0.000 0.955 169 L CB 1.819 43.777 42.059 -0.170 0.000 1.558 169 L HN -0.164 nan 8.230 nan 0.000 0.386 170 E N 0.755 120.861 120.200 -0.156 0.000 2.432 170 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 170 E C -1.749 174.831 176.600 -0.033 0.000 0.937 170 E CA -0.466 55.844 56.400 -0.150 0.000 0.812 170 E CB 1.534 31.189 29.700 -0.074 0.000 1.377 170 E HN 0.495 nan 8.360 nan 0.000 0.399 171 Y N 1.646 121.934 120.300 -0.020 0.000 2.904 171 Y HA -0.138 4.412 4.550 -0.000 0.000 0.336 171 Y C 1.568 177.462 175.900 -0.010 0.000 1.263 171 Y CA 0.038 58.129 58.100 -0.015 0.000 1.547 171 Y CB 0.344 38.801 38.460 -0.006 0.000 1.272 171 Y HN 0.632 nan 8.280 nan 0.000 0.596 172 D N -0.551 119.943 120.400 0.157 0.000 2.363 172 D HA -0.153 4.487 4.640 -0.000 0.000 0.226 172 D C 0.715 177.051 176.300 0.060 0.000 1.020 172 D CA 0.786 54.834 54.000 0.080 0.000 0.892 172 D CB -0.134 40.697 40.800 0.053 0.000 0.900 172 D HN 0.629 nan 8.370 nan 0.000 0.531 173 D N -0.217 120.226 120.400 0.072 0.000 2.349 173 D HA 0.124 4.764 4.640 -0.000 0.000 0.214 173 D C 1.372 177.708 176.300 0.060 0.000 1.063 173 D CA 0.100 54.124 54.000 0.040 0.000 0.847 173 D CB -0.433 40.366 40.800 -0.001 0.000 0.933 173 D HN 0.211 nan 8.370 nan 0.000 0.513 174 G N 0.088 108.941 108.800 0.089 0.000 2.326 174 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.286 174 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.286 174 G C -0.177 174.782 174.900 0.098 0.000 1.096 174 G CA 0.255 45.401 45.100 0.077 0.000 1.003 174 G HN 0.412 nan 8.290 nan 0.000 0.503 175 T N 0.875 115.531 114.554 0.170 0.000 2.841 175 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 175 T C -2.349 172.448 174.700 0.161 0.000 1.000 175 T CA -1.118 61.102 62.100 0.199 0.000 0.977 175 T CB 2.253 71.298 68.868 0.296 0.000 0.979 175 T HN 0.060 nan 8.240 nan 0.000 0.446 176 P HA 0.139 nan 4.420 nan 0.000 0.254 176 P C -0.191 177.116 177.300 0.011 0.000 1.186 176 P CA -0.035 63.092 63.100 0.044 0.000 0.868 176 P CB -0.122 31.610 31.700 0.053 0.000 0.856 177 A N 3.317 126.070 122.820 -0.113 0.000 2.900 177 A HA 0.132 4.452 4.320 -0.000 0.000 0.246 177 A C 1.028 178.549 177.584 -0.105 0.000 1.725 177 A CA -0.078 51.809 52.037 -0.250 0.000 1.400 177 A CB -1.255 17.515 19.000 -0.384 0.000 0.973 177 A HN 0.502 nan 8.150 nan 0.000 0.635 178 T N -3.152 111.393 114.554 -0.015 0.000 2.860 178 T HA 0.267 4.616 4.350 -0.000 0.000 0.299 178 T C 1.264 175.980 174.700 0.026 0.000 1.045 178 T CA -0.064 62.048 62.100 0.019 0.000 1.071 178 T CB 0.613 69.512 68.868 0.051 0.000 0.985 178 T HN 0.409 nan 8.240 nan 0.000 0.537 179 M N 1.603 121.223 119.600 0.033 0.000 2.110 179 M HA -0.220 4.260 4.480 -0.000 0.000 0.257 179 M C 2.490 178.812 176.300 0.037 0.000 1.071 179 M CA 2.792 58.106 55.300 0.023 0.000 1.096 179 M CB -0.654 31.965 32.600 0.033 0.000 1.300 179 M HN 0.965 nan 8.290 nan 0.000 0.411 180 S N -0.430 115.319 115.700 0.081 0.000 2.356 180 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 180 S C 1.760 176.510 174.600 0.250 0.000 1.032 180 S CA 1.554 59.859 58.200 0.176 0.000 1.005 180 S CB -0.811 62.559 63.200 0.284 0.000 0.867 180 S HN 0.646 nan 8.310 nan 0.000 0.449 181 Q N 1.477 121.392 119.800 0.192 0.000 2.173 181 Q HA -0.099 4.241 4.340 -0.000 0.000 0.208 181 Q C 1.774 177.941 176.000 0.280 0.000 0.989 181 Q CA 2.096 58.027 55.803 0.214 0.000 0.872 181 Q CB -0.765 28.085 28.738 0.187 0.000 0.909 181 Q HN 0.800 nan 8.270 nan 0.000 0.420 182 I N -0.513 120.197 120.570 0.233 0.000 2.141 182 I HA -0.187 3.983 4.170 -0.000 0.000 0.236 182 I C 2.177 178.437 176.117 0.239 0.000 1.071 182 I CA 0.853 62.311 61.300 0.262 0.000 1.345 182 I CB -0.655 37.406 38.000 0.102 0.000 1.066 182 I HN 0.277 nan 8.210 nan 0.000 0.406 183 A N 0.599 123.520 122.820 0.167 0.000 2.042 183 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 183 A C 2.367 180.248 177.584 0.495 0.000 1.167 183 A CA 1.844 53.970 52.037 0.149 0.000 0.649 183 A CB -0.565 18.279 19.000 -0.260 0.000 0.809 183 A HN 0.335 nan 8.150 nan 0.000 0.457 184 K N -0.323 120.419 120.400 0.570 0.000 2.021 184 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 184 K C 1.227 178.067 176.600 0.400 0.000 1.047 184 K CA 1.560 58.130 56.287 0.471 0.000 0.943 184 K CB -0.350 32.281 32.500 0.218 0.000 0.725 184 K HN 0.403 nan 8.250 nan 0.000 0.439 185 D N 0.907 121.486 120.400 0.298 0.000 2.117 185 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 185 D C 1.917 178.376 176.300 0.265 0.000 0.987 185 D CA 0.781 54.918 54.000 0.227 0.000 0.829 185 D CB -0.311 40.554 40.800 0.108 0.000 0.961 185 D HN 0.038 nan 8.370 nan 0.000 0.460 186 V N 0.369 120.446 119.914 0.272 0.000 2.358 186 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 186 V C 2.443 178.732 176.094 0.325 0.000 1.047 186 V CA 1.439 63.910 62.300 0.286 0.000 1.035 186 V CB -0.298 31.659 31.823 0.223 0.000 0.658 186 V HN 0.260 nan 8.190 nan 0.000 0.452 187 C N -0.502 118.991 119.300 0.322 0.000 2.425 187 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 187 C C 2.832 177.903 174.990 0.135 0.000 1.280 187 C CA 1.819 60.985 59.018 0.246 0.000 1.744 187 C CB -1.301 26.685 27.740 0.411 0.000 1.989 187 C HN 0.657 nan 8.230 nan 0.000 0.491 188 T N 0.580 115.295 114.554 0.267 0.000 2.746 188 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 188 T C 1.414 176.202 174.700 0.148 0.000 1.039 188 T CA 1.606 63.846 62.100 0.233 0.000 1.142 188 T CB -0.374 68.700 68.868 0.344 0.000 0.866 188 T HN 0.563 nan 8.240 nan 0.000 0.444 189 F N 2.079 122.084 119.950 0.092 0.000 2.051 189 F HA -0.062 4.465 4.527 -0.000 0.000 0.296 189 F C 1.957 177.825 175.800 0.113 0.000 1.122 189 F CA 1.186 59.252 58.000 0.110 0.000 1.201 189 F CB -0.776 38.308 39.000 0.140 0.000 0.978 189 F HN 0.033 nan 8.300 nan 0.000 0.472 190 L N 0.067 121.275 121.223 -0.024 0.000 2.085 190 L HA -0.342 3.998 4.340 -0.000 0.000 0.218 190 L C 2.635 179.328 176.870 -0.294 0.000 1.080 190 L CA 1.841 56.567 54.840 -0.190 0.000 0.776 190 L CB -0.983 41.055 42.059 -0.035 0.000 0.891 190 L HN 0.208 nan 8.230 nan 0.000 0.437 191 R N 0.011 120.361 120.500 -0.250 0.000 2.096 191 R HA -0.256 4.084 4.340 -0.000 0.000 0.229 191 R C 2.055 178.145 176.300 -0.350 0.000 1.134 191 R CA 2.242 58.150 56.100 -0.320 0.000 0.917 191 R CB -1.383 28.671 30.300 -0.410 0.000 0.832 191 R HN 0.434 nan 8.270 nan 0.000 0.430 192 W N 0.963 121.966 121.300 -0.494 0.000 2.304 192 W HA -0.278 4.381 4.660 -0.000 0.000 0.315 192 W C 2.052 178.273 176.519 -0.496 0.000 1.233 192 W CA 3.073 60.145 57.345 -0.456 0.000 1.261 192 W CB -0.829 28.386 29.460 -0.408 0.000 1.150 192 W HN 0.293 nan 8.180 nan 0.000 0.494 193 A N 0.475 122.961 122.820 -0.557 0.000 1.940 193 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 193 A C 2.065 179.164 177.584 -0.809 0.000 1.176 193 A CA 2.572 54.110 52.037 -0.832 0.000 0.631 193 A CB -1.488 17.064 19.000 -0.746 0.000 0.814 193 A HN 0.541 nan 8.150 nan 0.000 0.446 194 A N -0.349 122.088 122.820 -0.639 0.000 2.067 194 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 194 A C 0.906 178.154 177.584 -0.560 0.000 1.156 194 A CA 1.199 52.865 52.037 -0.618 0.000 0.683 194 A CB -0.189 18.580 19.000 -0.385 0.000 0.808 194 A HN 0.746 nan 8.150 nan 0.000 0.455 195 E N -2.299 117.594 120.200 -0.513 0.000 3.124 195 E HA 0.229 4.579 4.350 -0.000 0.000 0.331 195 E C -2.491 173.876 176.600 -0.390 0.000 1.139 195 E CA -1.427 54.751 56.400 -0.370 0.000 0.949 195 E CB 0.239 29.827 29.700 -0.187 0.000 1.423 195 E HN 0.028 nan 8.360 nan 0.000 0.388 196 P HA -0.337 nan 4.420 nan 0.000 0.219 196 P C 1.375 178.536 177.300 -0.231 0.000 1.151 196 P CA 1.865 64.534 63.100 -0.718 0.000 0.850 196 P CB 0.145 31.357 31.700 -0.814 0.000 0.784 197 E N -0.903 119.197 120.200 -0.167 0.000 2.077 197 E HA -0.320 4.030 4.350 -0.000 0.000 0.193 197 E C 1.779 178.387 176.600 0.013 0.000 0.989 197 E CA 1.240 57.603 56.400 -0.061 0.000 0.800 197 E CB -1.648 28.006 29.700 -0.076 0.000 0.746 197 E HN 0.376 nan 8.360 nan 0.000 0.452 198 H N 2.248 121.255 119.070 -0.105 0.000 1.682 198 H HA -0.295 4.261 4.556 -0.000 0.000 0.142 198 H C 1.246 176.563 175.328 -0.019 0.000 1.197 198 H CA 3.083 59.088 56.048 -0.071 0.000 1.770 198 H CB -0.602 29.105 29.762 -0.092 0.000 2.113 198 H HN 0.254 nan 8.280 nan 0.000 0.894 199 D N 0.203 120.733 120.400 0.217 0.000 2.120 199 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 199 D C 2.446 178.764 176.300 0.029 0.000 0.994 199 D CA 1.693 55.780 54.000 0.145 0.000 0.838 199 D CB -0.723 40.201 40.800 0.206 0.000 0.976 199 D HN 0.576 nan 8.370 nan 0.000 0.447 200 Q N 0.161 119.983 119.800 0.037 0.000 2.297 200 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 200 Q C 2.081 178.064 176.000 -0.028 0.000 0.981 200 Q CA 0.980 56.787 55.803 0.006 0.000 0.876 200 Q CB 0.125 28.870 28.738 0.011 0.000 0.921 200 Q HN 0.092 nan 8.270 nan 0.000 0.446 201 R N 0.549 121.015 120.500 -0.057 0.000 2.073 201 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 201 R C 1.726 177.966 176.300 -0.100 0.000 1.120 201 R CA 1.449 57.497 56.100 -0.086 0.000 0.967 201 R CB 0.063 30.290 30.300 -0.122 0.000 0.862 201 R HN 0.223 nan 8.270 nan 0.000 0.436 202 K N -0.082 120.237 120.400 -0.134 0.000 2.155 202 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 202 K C 2.240 178.804 176.600 -0.059 0.000 1.052 202 K CA 0.820 57.039 56.287 -0.113 0.000 0.948 202 K CB -0.145 32.265 32.500 -0.150 0.000 0.728 202 K HN 0.104 nan 8.250 nan 0.000 0.448 203 R N 1.184 121.659 120.500 -0.042 0.000 2.091 203 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 203 R C 2.239 178.525 176.300 -0.024 0.000 1.136 203 R CA 1.488 57.574 56.100 -0.024 0.000 0.959 203 R CB -0.074 30.218 30.300 -0.012 0.000 0.856 203 R HN 0.132 nan 8.270 nan 0.000 0.437 204 M N -0.552 119.031 119.600 -0.028 0.000 2.067 204 M HA -0.076 4.404 4.480 -0.000 0.000 0.260 204 M C 2.367 178.651 176.300 -0.027 0.000 1.069 204 M CA 1.806 57.091 55.300 -0.025 0.000 1.117 204 M CB -0.642 31.941 32.600 -0.028 0.000 1.334 204 M HN 0.438 nan 8.290 nan 0.000 0.407 205 G N 1.117 109.895 108.800 -0.037 0.000 2.624 205 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.221 205 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.221 205 G C 1.393 176.277 174.900 -0.027 0.000 1.169 205 G CA 1.564 46.643 45.100 -0.036 0.000 0.771 205 G HN 0.384 nan 8.290 nan 0.000 0.598 206 L N 0.682 121.890 121.223 -0.025 0.000 1.944 206 L HA -0.099 4.241 4.340 -0.000 0.000 0.218 206 L C 2.813 179.674 176.870 -0.015 0.000 1.075 206 L CA 2.812 57.642 54.840 -0.018 0.000 0.767 206 L CB -0.732 41.318 42.059 -0.015 0.000 0.890 206 L HN 0.222 nan 8.230 nan 0.000 0.434 207 K N -0.968 119.423 120.400 -0.014 0.000 2.107 207 K HA -0.288 4.032 4.320 -0.000 0.000 0.211 207 K C 2.158 178.751 176.600 -0.012 0.000 1.049 207 K CA 2.209 58.489 56.287 -0.012 0.000 0.927 207 K CB -0.493 32.000 32.500 -0.011 0.000 0.714 207 K HN 0.479 nan 8.250 nan 0.000 0.452 208 M N 1.272 120.864 119.600 -0.014 0.000 2.065 208 M HA -0.188 4.292 4.480 -0.000 0.000 0.259 208 M C 1.981 178.274 176.300 -0.012 0.000 1.071 208 M CA 1.677 56.969 55.300 -0.013 0.000 1.109 208 M CB -0.580 32.010 32.600 -0.017 0.000 1.313 208 M HN 0.202 nan 8.290 nan 0.000 0.408 209 L N 0.170 121.385 121.223 -0.014 0.000 2.081 209 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 209 L C 2.543 179.407 176.870 -0.010 0.000 1.080 209 L CA 1.189 56.021 54.840 -0.012 0.000 0.754 209 L CB -0.678 41.373 42.059 -0.013 0.000 0.893 209 L HN 0.418 nan 8.230 nan 0.000 0.433 210 L N -1.006 120.211 121.223 -0.009 0.000 2.044 210 L HA -0.216 4.124 4.340 -0.000 0.000 0.205 210 L C 2.572 179.439 176.870 -0.005 0.000 1.075 210 L CA 0.934 55.770 54.840 -0.007 0.000 0.747 210 L CB -0.313 41.741 42.059 -0.007 0.000 0.903 210 L HN 0.231 nan 8.230 nan 0.000 0.435 211 I N -0.418 120.149 120.570 -0.005 0.000 2.142 211 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 211 I C 2.786 178.903 176.117 -0.000 0.000 1.078 211 I CA 1.420 62.719 61.300 -0.002 0.000 1.343 211 I CB -1.037 36.962 38.000 -0.003 0.000 1.046 211 I HN 0.211 nan 8.210 nan 0.000 0.405 212 S N 0.317 116.015 115.700 -0.002 0.000 2.420 212 S HA -0.197 4.273 4.470 -0.000 0.000 0.237 212 S C 2.072 176.672 174.600 0.000 0.000 1.023 212 S CA 1.548 59.747 58.200 -0.001 0.000 0.991 212 S CB -0.100 63.097 63.200 -0.005 0.000 0.792 212 S HN 0.506 nan 8.310 nan 0.000 0.488 213 A N 1.169 123.988 122.820 -0.002 0.000 1.843 213 A HA 0.131 4.451 4.320 -0.000 0.000 0.213 213 A C 2.077 179.664 177.584 0.005 0.000 1.202 213 A CA 1.350 53.386 52.037 -0.002 0.000 0.607 213 A CB -1.066 17.931 19.000 -0.006 0.000 0.847 213 A HN 0.541 nan 8.150 nan 0.000 0.445 214 L N -0.447 120.778 121.223 0.004 0.000 1.956 214 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 214 L C 2.263 179.144 176.870 0.017 0.000 1.073 214 L CA 2.473 57.317 54.840 0.007 0.000 0.762 214 L CB -0.783 41.277 42.059 0.001 0.000 0.889 214 L HN 0.325 nan 8.230 nan 0.000 0.433 215 L N -0.790 120.443 121.223 0.017 0.000 2.079 215 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 215 L C 2.368 179.263 176.870 0.042 0.000 1.081 215 L CA 2.435 57.291 54.840 0.026 0.000 0.752 215 L CB -1.064 41.007 42.059 0.019 0.000 0.896 215 L HN 0.429 nan 8.230 nan 0.000 0.433 216 T N -1.294 113.283 114.554 0.038 0.000 2.777 216 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 216 T C 1.965 176.719 174.700 0.089 0.000 1.040 216 T CA 1.540 63.671 62.100 0.051 0.000 1.141 216 T CB -0.139 68.744 68.868 0.024 0.000 0.868 216 T HN 0.411 nan 8.240 nan 0.000 0.444 217 S N 1.414 117.159 115.700 0.076 0.000 2.345 217 S HA 0.065 4.535 4.470 -0.000 0.000 0.220 217 S C 2.048 176.741 174.600 0.154 0.000 1.031 217 S CA 0.771 59.041 58.200 0.117 0.000 0.996 217 S CB -0.577 62.664 63.200 0.068 0.000 0.882 217 S HN 0.333 nan 8.310 nan 0.000 0.445 218 L N 0.995 122.274 121.223 0.094 0.000 2.137 218 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 218 L C 2.032 178.986 176.870 0.140 0.000 1.085 218 L CA 1.161 56.053 54.840 0.087 0.000 0.760 218 L CB -0.434 41.650 42.059 0.042 0.000 0.893 218 L HN 0.331 nan 8.230 nan 0.000 0.434 219 L N -2.469 118.836 121.223 0.136 0.000 2.375 219 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 219 L C 2.233 179.191 176.870 0.148 0.000 1.108 219 L CA 0.387 55.304 54.840 0.128 0.000 0.830 219 L CB -0.277 41.842 42.059 0.098 0.000 0.959 219 L HN 0.217 nan 8.230 nan 0.000 0.457 220 Y N -0.932 119.416 120.300 0.081 0.000 2.421 220 Y HA -0.317 4.232 4.550 -0.000 0.000 0.292 220 Y C 2.446 178.404 175.900 0.097 0.000 1.136 220 Y CA 1.275 59.412 58.100 0.061 0.000 1.255 220 Y CB 0.073 38.563 38.460 0.051 0.000 0.991 220 Y HN 0.128 nan 8.280 nan 0.000 0.552 221 Y N 0.188 120.464 120.300 -0.040 0.000 2.114 221 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 221 Y C 2.225 178.099 175.900 -0.044 0.000 1.119 221 Y CA 2.030 60.092 58.100 -0.063 0.000 1.108 221 Y CB -0.552 37.903 38.460 -0.008 0.000 0.995 221 Y HN 0.029 nan 8.280 nan 0.000 0.491 222 M N 0.410 120.071 119.600 0.101 0.000 2.426 222 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 222 M C 2.084 178.406 176.300 0.038 0.000 1.068 222 M CA 1.472 56.815 55.300 0.071 0.000 1.066 222 M CB -0.237 32.433 32.600 0.117 0.000 1.399 222 M HN 0.116 nan 8.290 nan 0.000 0.449 223 K N 0.738 121.109 120.400 -0.047 0.000 2.067 223 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 223 K C 1.977 178.550 176.600 -0.045 0.000 1.048 223 K CA 1.068 57.334 56.287 -0.035 0.000 0.954 223 K CB 0.016 32.427 32.500 -0.147 0.000 0.737 223 K HN 0.210 nan 8.250 nan 0.000 0.444 224 R N 0.180 120.519 120.500 -0.269 0.000 2.062 224 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 224 R C 2.359 178.583 176.300 -0.127 0.000 1.136 224 R CA 1.663 57.617 56.100 -0.244 0.000 0.948 224 R CB -1.365 28.676 30.300 -0.432 0.000 0.845 224 R HN 0.454 nan 8.270 nan 0.000 0.430 225 H N 1.623 120.482 119.070 -0.352 0.000 2.272 225 H HA -0.172 4.384 4.556 -0.000 0.000 0.289 225 H C 1.852 177.109 175.328 -0.118 0.000 1.100 225 H CA 2.348 58.210 56.048 -0.310 0.000 1.209 225 H CB 0.154 29.688 29.762 -0.381 0.000 1.348 225 H HN -0.074 nan 8.280 nan 0.000 0.481 226 K N -0.454 119.891 120.400 -0.092 0.000 2.025 226 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 226 K C 2.354 178.875 176.600 -0.131 0.000 1.049 226 K CA 1.381 57.591 56.287 -0.128 0.000 0.933 226 K CB -0.861 31.645 32.500 0.010 0.000 0.714 226 K HN 0.449 nan 8.250 nan 0.000 0.438 227 W N 2.269 123.474 121.300 -0.159 0.000 2.374 227 W HA -0.182 4.478 4.660 -0.000 0.000 0.288 227 W C 2.519 178.957 176.519 -0.134 0.000 1.218 227 W CA 1.780 59.048 57.345 -0.128 0.000 1.245 227 W CB -0.802 28.592 29.460 -0.110 0.000 1.126 227 W HN 0.220 nan 8.180 nan 0.000 0.545 228 S N 0.249 115.957 115.700 0.015 0.000 2.406 228 S HA -0.364 4.106 4.470 -0.000 0.000 0.242 228 S C 1.817 176.383 174.600 -0.058 0.000 1.079 228 S CA 2.328 60.503 58.200 -0.042 0.000 1.133 228 S CB -1.449 61.680 63.200 -0.119 0.000 1.005 228 S HN 0.113 nan 8.310 nan 0.000 0.443 229 V N 2.387 122.229 119.914 -0.120 0.000 2.313 229 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 229 V C 2.513 178.548 176.094 -0.099 0.000 1.070 229 V CA 2.316 64.542 62.300 -0.123 0.000 1.057 229 V CB -0.954 30.768 31.823 -0.168 0.000 0.653 229 V HN 0.547 nan 8.190 nan 0.000 0.450 230 L N -1.393 119.768 121.223 -0.104 0.000 2.375 230 L HA 0.006 4.346 4.340 -0.000 0.000 0.215 230 L C 2.447 179.324 176.870 0.011 0.000 1.108 230 L CA 0.860 55.657 54.840 -0.072 0.000 0.830 230 L CB -0.414 41.560 42.059 -0.141 0.000 0.959 230 L HN 0.288 nan 8.230 nan 0.000 0.457 231 K N 0.238 120.666 120.400 0.047 0.000 2.076 231 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 231 K C 2.337 178.952 176.600 0.024 0.000 1.051 231 K CA 1.526 57.849 56.287 0.059 0.000 0.949 231 K CB -0.031 32.514 32.500 0.075 0.000 0.726 231 K HN 0.269 nan 8.250 nan 0.000 0.443 232 S N 1.189 116.891 115.700 0.004 0.000 2.428 232 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 232 S C 1.080 175.676 174.600 -0.006 0.000 1.014 232 S CA -0.056 58.142 58.200 -0.003 0.000 0.957 232 S CB -0.307 62.885 63.200 -0.014 0.000 0.784 232 S HN 0.191 nan 8.310 nan 0.000 0.499 233 R N 2.218 122.709 120.500 -0.014 0.000 2.587 233 R HA -0.002 4.338 4.340 -0.000 0.000 0.268 233 R C -0.788 175.509 176.300 -0.005 0.000 0.978 233 R CA 0.848 56.938 56.100 -0.016 0.000 1.097 233 R CB 0.215 30.500 30.300 -0.025 0.000 0.917 233 R HN 0.367 nan 8.270 nan 0.000 0.414 234 K N 5.126 125.524 120.400 -0.005 0.000 2.422 234 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 234 K C -0.671 175.932 176.600 0.005 0.000 0.933 234 K CA -0.804 55.484 56.287 0.003 0.000 0.798 234 K CB 2.139 34.642 32.500 0.004 0.000 1.238 234 K HN 0.592 nan 8.250 nan 0.000 0.428 235 M N -0.250 119.357 119.600 0.012 0.000 2.619 235 M HA 0.859 5.339 4.480 -0.000 0.000 0.297 235 M C -1.488 174.833 176.300 0.035 0.000 1.229 235 M CA -0.935 54.377 55.300 0.020 0.000 0.860 235 M CB 2.431 35.043 32.600 0.019 0.000 1.741 235 M HN 0.598 nan 8.290 nan 0.000 0.462 236 A N 1.552 124.402 122.820 0.049 0.000 2.486 236 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 236 A C -2.314 175.344 177.584 0.123 0.000 1.048 236 A CA -0.524 51.555 52.037 0.069 0.000 0.696 236 A CB 1.495 20.517 19.000 0.036 0.000 1.278 236 A HN 0.866 nan 8.150 nan 0.000 0.405 237 Y N 2.255 122.553 120.300 -0.005 0.000 2.454 237 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 237 Y C 0.222 176.119 175.900 -0.004 0.000 0.970 237 Y CA -0.615 57.482 58.100 -0.005 0.000 1.204 237 Y CB 0.609 39.066 38.460 -0.004 0.000 1.122 237 Y HN 0.604 nan 8.280 nan 0.000 0.514 238 R N 8.117 128.457 120.500 -0.267 0.000 2.575 238 R HA 0.276 4.616 4.340 -0.000 0.000 0.281 238 R C -2.027 174.027 176.300 -0.411 0.000 1.272 238 R CA -1.626 54.283 56.100 -0.317 0.000 1.417 238 R CB 0.407 30.625 30.300 -0.137 0.000 1.121 238 R HN 0.624 nan 8.270 nan 0.000 0.583 239 P HA 0.087 nan 4.420 nan 0.000 0.280 239 P C -1.800 175.375 177.300 -0.209 0.000 1.278 239 P CA -0.675 62.157 63.100 -0.447 0.000 0.787 239 P CB 0.324 31.736 31.700 -0.480 0.000 1.163 240 P HA -0.035 nan 4.420 nan 0.000 0.213 240 P C -0.349 176.912 177.300 -0.065 0.000 1.169 240 P CA 0.895 63.952 63.100 -0.072 0.000 0.885 240 P CB 0.105 31.780 31.700 -0.041 0.000 0.779 241 K N 0.000 120.365 120.400 -0.058 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 241 K CB 0.000 32.468 32.500 -0.052 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543