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 3nn3_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKAKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N 0.479 120.877 120.400 -0.004 0.000 2.265 2 D HA -0.159 4.484 4.640 0.006 0.000 0.208 2 D C 1.843 178.138 176.300 -0.008 0.000 0.977 2 D CA 1.283 55.280 54.000 -0.005 0.000 0.871 2 D CB -0.025 40.774 40.800 -0.002 0.000 0.925 2 D HN 0.592 nan 8.370 nan 0.000 0.485 3 R N 1.046 121.542 120.500 -0.007 0.000 2.083 3 R HA -0.185 4.158 4.340 0.006 0.000 0.237 3 R C 1.754 178.042 176.300 -0.020 0.000 1.137 3 R CA 1.485 57.580 56.100 -0.009 0.000 0.951 3 R CB 0.124 30.422 30.300 -0.003 0.000 0.851 3 R HN 0.013 nan 8.270 nan 0.000 0.434 4 E N 0.186 120.377 120.200 -0.016 0.000 2.152 4 E HA -0.112 4.241 4.350 0.006 0.000 0.192 4 E C 1.834 178.411 176.600 -0.038 0.000 0.983 4 E CA 1.183 57.570 56.400 -0.022 0.000 0.818 4 E CB 0.095 29.790 29.700 -0.007 0.000 0.758 4 E HN 0.328 nan 8.360 nan 0.000 0.467 5 K N 0.342 120.724 120.400 -0.030 0.000 2.063 5 K HA -0.116 4.207 4.320 0.006 0.000 0.208 5 K C 2.056 178.623 176.600 -0.054 0.000 1.048 5 K CA 1.081 57.349 56.287 -0.032 0.000 0.928 5 K CB -0.235 32.255 32.500 -0.017 0.000 0.713 5 K HN 0.134 nan 8.250 nan 0.000 0.442 6 L N 0.615 121.801 121.223 -0.063 0.000 2.083 6 L HA -0.179 4.164 4.340 0.006 0.000 0.209 6 L C 2.095 178.795 176.870 -0.284 0.000 1.083 6 L CA 0.535 55.313 54.840 -0.103 0.000 0.752 6 L CB -0.287 41.745 42.059 -0.046 0.000 0.899 6 L HN 0.144 nan 8.230 nan 0.000 0.433 7 L N -0.675 120.391 121.223 -0.262 0.000 2.240 7 L HA -0.057 4.286 4.340 0.006 0.000 0.211 7 L C 2.449 179.201 176.870 -0.197 0.000 1.106 7 L CA 2.066 56.705 54.840 -0.335 0.000 0.793 7 L CB -1.379 40.597 42.059 -0.138 0.000 0.927 7 L HN 0.473 nan 8.230 nan 0.000 0.446 8 T N -5.185 109.299 114.554 -0.116 0.000 3.058 8 T HA 0.133 4.487 4.350 0.006 0.000 0.247 8 T C 0.802 175.471 174.700 -0.053 0.000 0.987 8 T CA -0.452 61.610 62.100 -0.063 0.000 1.062 8 T CB 0.237 69.089 68.868 -0.028 0.000 1.048 8 T HN 0.101 nan 8.240 nan 0.000 0.468 9 E N 2.694 122.865 120.200 -0.049 0.000 2.442 9 E HA 0.291 4.645 4.350 0.006 0.000 0.260 9 E C 0.105 176.685 176.600 -0.034 0.000 1.148 9 E CA -0.043 56.337 56.400 -0.034 0.000 0.976 9 E CB 0.450 30.133 29.700 -0.028 0.000 0.967 9 E HN 0.627 nan 8.360 nan 0.000 0.454 10 S N -0.017 115.667 115.700 -0.027 0.000 2.632 10 S HA 0.530 5.003 4.470 0.006 0.000 0.271 10 S C 1.053 175.624 174.600 -0.047 0.000 1.260 10 S CA -0.259 57.923 58.200 -0.030 0.000 1.010 10 S CB 1.520 64.704 63.200 -0.027 0.000 0.965 10 S HN 0.865 nan 8.310 nan 0.000 0.534 11 G N -0.389 108.362 108.800 -0.080 0.000 2.241 11 G HA2 -0.243 3.721 3.960 0.006 0.000 0.244 11 G HA3 -0.243 3.721 3.960 0.006 0.000 0.244 11 G C 0.040 174.822 174.900 -0.197 0.000 0.998 11 G CA -0.054 44.965 45.100 -0.136 0.000 0.621 11 G HN 1.143 nan 8.290 nan 0.000 0.519 12 V N 1.812 121.669 119.914 -0.094 0.000 2.555 12 V HA 0.441 4.565 4.120 0.006 0.000 0.286 12 V C 0.559 176.656 176.094 0.006 0.000 1.044 12 V CA -0.411 61.886 62.300 -0.006 0.000 1.026 12 V CB 0.447 32.295 31.823 0.042 0.000 0.981 12 V HN 0.252 nan 8.190 nan 0.000 0.480 13 Y N 2.398 122.786 120.300 0.146 0.000 2.299 13 Y HA 0.576 5.129 4.550 0.006 0.000 0.326 13 Y C 0.906 176.904 175.900 0.164 0.000 1.164 13 Y CA 0.063 58.253 58.100 0.151 0.000 1.234 13 Y CB 1.281 39.779 38.460 0.063 0.000 1.219 13 Y HN 0.693 nan 8.280 nan 0.000 0.497 14 G N 1.371 110.325 108.800 0.258 0.000 2.544 14 G HA2 0.537 4.501 3.960 0.006 0.000 0.313 14 G HA3 0.537 4.501 3.960 0.006 0.000 0.313 14 G C -1.141 173.617 174.900 -0.236 0.000 1.316 14 G CA -0.612 44.397 45.100 -0.151 0.000 0.944 14 G HN 0.480 nan 8.290 nan 0.000 0.489 15 T N 1.617 115.956 114.554 -0.359 0.000 2.829 15 T HA 0.549 4.902 4.350 0.006 0.000 0.280 15 T C -1.158 173.240 174.700 -0.503 0.000 0.999 15 T CA -0.134 61.856 62.100 -0.183 0.000 0.983 15 T CB 1.049 69.961 68.868 0.073 0.000 0.968 15 T HN 0.266 nan 8.240 nan 0.000 0.446 16 F N 2.018 121.823 119.950 -0.241 0.000 2.427 16 F HA 0.668 5.199 4.527 0.007 0.000 0.348 16 F C 0.313 176.007 175.800 -0.178 0.000 1.125 16 F CA -0.843 57.034 58.000 -0.204 0.000 0.989 16 F CB 1.410 40.270 39.000 -0.234 0.000 1.165 16 F HN 0.632 nan 8.300 nan 0.000 0.442 17 A N 2.531 125.358 122.820 0.011 0.000 2.343 17 A HA 0.741 5.065 4.320 0.006 0.000 0.308 17 A C -0.488 176.951 177.584 -0.242 0.000 1.092 17 A CA -0.547 51.424 52.037 -0.110 0.000 0.751 17 A CB 1.165 20.208 19.000 0.071 0.000 1.203 17 A HN 0.577 nan 8.150 nan 0.000 0.452 18 T N 1.828 116.082 114.554 -0.499 0.000 2.895 18 T HA 0.776 5.129 4.350 0.006 0.000 0.283 18 T C -1.148 173.055 174.700 -0.827 0.000 1.014 18 T CA 0.161 62.012 62.100 -0.415 0.000 1.037 18 T CB 0.231 68.972 68.868 -0.212 0.000 1.006 18 T HN 0.379 nan 8.240 nan 0.000 0.468 19 F N 1.062 120.969 119.950 -0.073 0.000 2.613 19 F HA 0.530 5.061 4.527 0.007 0.000 0.310 19 F C 0.023 175.788 175.800 -0.058 0.000 1.085 19 F CA -1.009 56.955 58.000 -0.061 0.000 0.945 19 F CB 2.187 41.149 39.000 -0.063 0.000 1.298 19 F HN 0.292 nan 8.300 nan 0.000 0.455 20 Q N 1.943 121.819 119.800 0.126 0.000 2.356 20 Q HA 0.605 4.949 4.340 0.006 0.000 0.270 20 Q C -1.363 174.615 176.000 -0.036 0.000 1.058 20 Q CA -1.264 54.572 55.803 0.055 0.000 0.802 20 Q CB 2.610 31.389 28.738 0.068 0.000 1.303 20 Q HN 0.737 nan 8.270 nan 0.000 0.444 21 M N 3.102 122.626 119.600 -0.126 0.000 2.185 21 M HA 0.218 4.702 4.480 0.006 0.000 0.357 21 M C -1.088 175.117 176.300 -0.159 0.000 1.260 21 M CA 0.134 55.226 55.300 -0.348 0.000 1.124 21 M CB 0.641 32.730 32.600 -0.852 0.000 1.600 21 M HN 0.472 nan 8.290 nan 0.000 0.467 22 D N 2.755 123.093 120.400 -0.105 0.000 2.368 22 D HA 0.055 4.699 4.640 0.006 0.000 0.240 22 D C 0.780 177.150 176.300 0.117 0.000 1.169 22 D CA 0.259 54.285 54.000 0.044 0.000 0.906 22 D CB 0.404 41.293 40.800 0.148 0.000 1.187 22 D HN 0.687 nan 8.370 nan 0.000 0.435 23 H N 0.274 119.491 119.070 0.246 0.000 2.321 23 H HA -0.122 4.437 4.556 0.006 0.000 0.300 23 H C 1.455 176.989 175.328 0.342 0.000 1.087 23 H CA 1.813 58.059 56.048 0.330 0.000 1.319 23 H CB 0.105 30.003 29.762 0.226 0.000 1.379 23 H HN 0.507 nan 8.280 nan 0.000 0.501 24 D N 0.501 121.120 120.400 0.364 0.000 2.351 24 D HA -0.228 4.416 4.640 0.006 0.000 0.216 24 D C 1.925 178.295 176.300 0.118 0.000 0.968 24 D CA 0.481 54.633 54.000 0.252 0.000 0.899 24 D CB -0.828 40.117 40.800 0.241 0.000 0.907 24 D HN 0.629 nan 8.370 nan 0.000 0.514 25 W N 0.996 122.193 121.300 -0.172 0.000 2.318 25 W HA -0.246 4.418 4.660 0.007 0.000 0.313 25 W C 1.132 177.448 176.519 -0.339 0.000 1.221 25 W CA 0.914 57.954 57.345 -0.509 0.000 1.266 25 W CB -0.665 28.439 29.460 -0.594 0.000 1.150 25 W HN 0.035 nan 8.180 nan 0.000 0.496 26 W N 0.898 122.195 121.300 -0.005 0.000 2.465 26 W HA -0.131 4.533 4.660 0.006 0.000 0.268 26 W C 1.901 178.346 176.519 -0.123 0.000 1.242 26 W CA 1.289 58.585 57.345 -0.081 0.000 1.248 26 W CB -0.778 28.742 29.460 0.100 0.000 1.118 26 W HN -0.091 nan 8.180 nan 0.000 0.587 27 D N 0.094 120.571 120.400 0.128 0.000 2.310 27 D HA -0.061 4.583 4.640 0.006 0.000 0.212 27 D C 0.625 176.884 176.300 -0.068 0.000 0.965 27 D CA 0.668 54.695 54.000 0.045 0.000 0.879 27 D CB -0.131 40.705 40.800 0.060 0.000 0.921 27 D HN -0.041 nan 8.370 nan 0.000 0.510 28 L N 1.396 122.484 121.223 -0.224 0.000 2.380 28 L HA 0.283 4.627 4.340 0.006 0.000 0.273 28 L C -1.989 174.724 176.870 -0.263 0.000 1.138 28 L CA -2.042 52.616 54.840 -0.304 0.000 0.832 28 L CB 0.300 42.017 42.059 -0.570 0.000 1.124 28 L HN -0.225 nan 8.230 nan 0.000 0.454 29 P HA 0.002 nan 4.420 nan 0.000 0.267 29 P C 0.795 177.997 177.300 -0.162 0.000 1.200 29 P CA -0.044 62.983 63.100 -0.123 0.000 0.772 29 P CB 0.692 32.341 31.700 -0.085 0.000 0.855 30 G N 1.496 110.238 108.800 -0.097 0.000 2.470 30 G HA2 -0.266 3.698 3.960 0.006 0.000 0.220 30 G HA3 -0.266 3.698 3.960 0.006 0.000 0.220 30 G C 1.378 176.231 174.900 -0.079 0.000 1.121 30 G CA 0.688 45.737 45.100 -0.085 0.000 0.766 30 G HN 0.542 nan 8.290 nan 0.000 0.553 31 E N 2.192 122.352 120.200 -0.067 0.000 2.007 31 E HA -0.196 4.158 4.350 0.006 0.000 0.194 31 E C 2.769 179.329 176.600 -0.068 0.000 0.999 31 E CA 2.218 58.588 56.400 -0.050 0.000 0.811 31 E CB -0.802 28.875 29.700 -0.038 0.000 0.762 31 E HN 0.367 nan 8.360 nan 0.000 0.450 32 S N 0.036 115.677 115.700 -0.099 0.000 2.400 32 S HA -0.216 4.258 4.470 0.006 0.000 0.232 32 S C 2.162 176.676 174.600 -0.143 0.000 1.025 32 S CA 1.215 59.350 58.200 -0.109 0.000 0.993 32 S CB -0.457 62.667 63.200 -0.128 0.000 0.808 32 S HN 0.268 nan 8.310 nan 0.000 0.478 33 R N 0.327 120.678 120.500 -0.248 0.000 2.081 33 R HA 0.020 4.364 4.340 0.006 0.000 0.235 33 R C 2.332 178.626 176.300 -0.010 0.000 1.131 33 R CA 1.504 57.430 56.100 -0.290 0.000 0.960 33 R CB -0.680 29.349 30.300 -0.452 0.000 0.856 33 R HN 0.387 nan 8.270 nan 0.000 0.436 34 V N 0.982 120.889 119.914 -0.012 0.000 2.427 34 V HA -0.215 3.909 4.120 0.006 0.000 0.248 34 V C 2.067 178.186 176.094 0.041 0.000 1.051 34 V CA 1.368 63.690 62.300 0.036 0.000 1.048 34 V CB -0.300 31.536 31.823 0.022 0.000 0.666 34 V HN 0.185 nan 8.190 nan 0.000 0.456 35 I N 0.220 120.801 120.570 0.019 0.000 2.163 35 I HA -0.209 3.964 4.170 0.006 0.000 0.243 35 I C 2.564 178.710 176.117 0.048 0.000 1.085 35 I CA 1.700 63.015 61.300 0.025 0.000 1.347 35 I CB -0.603 37.401 38.000 0.007 0.000 1.044 35 I HN 0.190 nan 8.210 nan 0.000 0.408 36 S N -0.395 115.347 115.700 0.070 0.000 2.399 36 S HA -0.111 4.363 4.470 0.006 0.000 0.231 36 S C 2.174 176.844 174.600 0.117 0.000 1.022 36 S CA 1.069 59.337 58.200 0.113 0.000 0.983 36 S CB -0.350 62.985 63.200 0.225 0.000 0.803 36 S HN 0.267 nan 8.310 nan 0.000 0.480 37 V N 1.914 121.909 119.914 0.134 0.000 2.427 37 V HA -0.174 3.950 4.120 0.006 0.000 0.248 37 V C 2.604 178.755 176.094 0.094 0.000 1.051 37 V CA 1.551 63.924 62.300 0.122 0.000 1.048 37 V CB -1.121 30.782 31.823 0.132 0.000 0.666 37 V HN 0.538 nan 8.190 nan 0.000 0.456 38 A N -0.672 122.194 122.820 0.076 0.000 1.902 38 A HA -0.263 4.060 4.320 0.006 0.000 0.217 38 A C 2.295 179.918 177.584 0.064 0.000 1.181 38 A CA 1.954 54.029 52.037 0.063 0.000 0.623 38 A CB -0.485 18.544 19.000 0.048 0.000 0.818 38 A HN 0.575 nan 8.150 nan 0.000 0.443 39 E N -0.202 120.033 120.200 0.059 0.000 2.038 39 E HA -0.154 4.200 4.350 0.006 0.000 0.195 39 E C 2.044 178.688 176.600 0.073 0.000 1.000 39 E CA 1.666 58.098 56.400 0.053 0.000 0.803 39 E CB -0.172 29.548 29.700 0.033 0.000 0.750 39 E HN 0.323 nan 8.360 nan 0.000 0.448 40 V N 1.754 121.717 119.914 0.082 0.000 2.255 40 V HA -0.292 3.832 4.120 0.006 0.000 0.247 40 V C 2.609 178.798 176.094 0.158 0.000 1.051 40 V CA 2.141 64.524 62.300 0.139 0.000 1.018 40 V CB -0.574 31.359 31.823 0.182 0.000 0.641 40 V HN 0.300 nan 8.190 nan 0.000 0.445 41 K N -0.014 120.462 120.400 0.127 0.000 2.044 41 K HA -0.225 4.098 4.320 0.006 0.000 0.210 41 K C 2.138 178.799 176.600 0.101 0.000 1.049 41 K CA 1.980 58.332 56.287 0.107 0.000 0.927 41 K CB -0.694 31.856 32.500 0.084 0.000 0.713 41 K HN 0.536 nan 8.250 nan 0.000 0.443 42 G N 1.536 110.392 108.800 0.093 0.000 2.418 42 G HA2 -0.253 3.711 3.960 0.006 0.000 0.217 42 G HA3 -0.253 3.711 3.960 0.006 0.000 0.217 42 G C 1.442 176.414 174.900 0.121 0.000 1.158 42 G CA 0.795 45.947 45.100 0.086 0.000 0.771 42 G HN 0.333 nan 8.290 nan 0.000 0.545 43 L N 0.891 122.210 121.223 0.160 0.000 2.012 43 L HA -0.030 4.314 4.340 0.006 0.000 0.210 43 L C 2.875 179.962 176.870 0.362 0.000 1.073 43 L CA 1.518 56.511 54.840 0.253 0.000 0.748 43 L CB -0.597 41.606 42.059 0.240 0.000 0.891 43 L HN 0.074 nan 8.230 nan 0.000 0.431 44 V N 0.024 120.114 119.914 0.293 0.000 2.287 44 V HA -0.317 3.807 4.120 0.006 0.000 0.248 44 V C 2.557 178.740 176.094 0.148 0.000 1.053 44 V CA 2.191 64.626 62.300 0.225 0.000 1.027 44 V CB -0.695 31.176 31.823 0.081 0.000 0.646 44 V HN 0.536 nan 8.190 nan 0.000 0.447 45 E N -0.489 119.777 120.200 0.109 0.000 2.118 45 E HA -0.314 4.040 4.350 0.006 0.000 0.195 45 E C 2.265 178.899 176.600 0.055 0.000 0.992 45 E CA 1.413 57.851 56.400 0.062 0.000 0.804 45 E CB -0.147 29.581 29.700 0.046 0.000 0.741 45 E HN 0.640 nan 8.360 nan 0.000 0.458 46 Q N -0.546 119.301 119.800 0.079 0.000 2.224 46 Q HA -0.160 4.183 4.340 0.006 0.000 0.203 46 Q C 1.085 177.020 176.000 -0.108 0.000 0.970 46 Q CA 1.116 56.909 55.803 -0.016 0.000 0.865 46 Q CB 0.028 28.760 28.738 -0.011 0.000 0.922 46 Q HN 0.355 nan 8.270 nan 0.000 0.445 47 W N -0.217 121.086 121.300 0.006 0.000 3.290 47 W HA 0.076 4.740 4.660 0.007 0.000 0.287 47 W C 2.253 178.715 176.519 -0.094 0.000 1.288 47 W CA 0.578 57.902 57.345 -0.035 0.000 1.725 47 W CB 0.302 29.738 29.460 -0.040 0.000 1.103 47 W HN 0.199 nan 8.180 nan 0.000 0.670 48 S N -0.827 114.918 115.700 0.073 0.000 2.440 48 S HA -0.134 4.340 4.470 0.006 0.000 0.238 48 S C 2.065 176.669 174.600 0.006 0.000 1.010 48 S CA 1.389 59.599 58.200 0.016 0.000 0.972 48 S CB -0.890 62.310 63.200 0.000 0.000 0.774 48 S HN 0.256 nan 8.310 nan 0.000 0.501 49 G N 1.680 110.474 108.800 -0.010 0.000 2.404 49 G HA2 -0.082 3.882 3.960 0.006 0.000 0.215 49 G HA3 -0.082 3.882 3.960 0.006 0.000 0.215 49 G C 1.583 176.489 174.900 0.010 0.000 1.174 49 G CA 0.627 45.714 45.100 -0.021 0.000 0.780 49 G HN 0.588 nan 8.290 nan 0.000 0.537 50 K N -0.468 119.965 120.400 0.056 0.000 2.354 50 K HA 0.331 4.655 4.320 0.006 0.000 0.194 50 K C 0.596 177.274 176.600 0.129 0.000 1.045 50 K CA 0.099 56.453 56.287 0.112 0.000 1.026 50 K CB 0.572 33.173 32.500 0.169 0.000 0.866 50 K HN 0.553 nan 8.250 nan 0.000 0.530 51 I N -2.362 118.266 120.570 0.096 0.000 3.006 51 I HA 0.427 4.601 4.170 0.006 0.000 0.306 51 I C -1.839 174.233 176.117 -0.076 0.000 1.250 51 I CA -1.457 59.838 61.300 -0.007 0.000 0.996 51 I CB 1.833 39.766 38.000 -0.112 0.000 1.261 51 I HN -0.284 nan 8.210 nan 0.000 0.442 52 L N 4.416 125.587 121.223 -0.087 0.000 2.313 52 L HA 0.736 5.080 4.340 0.006 0.000 0.283 52 L C -1.175 175.572 176.870 -0.205 0.000 1.013 52 L CA -0.393 54.391 54.840 -0.093 0.000 0.816 52 L CB 1.691 43.764 42.059 0.023 0.000 1.236 52 L HN 0.523 nan 8.230 nan 0.000 0.419 53 V N 4.555 124.305 119.914 -0.274 0.000 2.540 53 V HA 0.582 4.705 4.120 0.006 0.000 0.302 53 V C -0.455 175.519 176.094 -0.201 0.000 1.035 53 V CA -0.641 61.436 62.300 -0.372 0.000 0.873 53 V CB 1.721 33.156 31.823 -0.647 0.000 0.992 53 V HN 0.801 nan 8.190 nan 0.000 0.428 54 E N 1.942 122.071 120.200 -0.119 0.000 2.312 54 E HA 0.729 5.083 4.350 0.006 0.000 0.267 54 E C -0.926 175.679 176.600 0.007 0.000 0.894 54 E CA -0.636 55.717 56.400 -0.079 0.000 0.773 54 E CB 2.414 32.072 29.700 -0.071 0.000 1.241 54 E HN 0.787 nan 8.360 nan 0.000 0.432 55 S N 0.888 116.478 115.700 -0.183 0.000 2.536 55 S HA 0.695 5.169 4.470 0.006 0.000 0.298 55 S C -1.271 173.062 174.600 -0.445 0.000 1.083 55 S CA -0.782 57.390 58.200 -0.046 0.000 0.995 55 S CB 0.772 64.053 63.200 0.134 0.000 1.058 55 S HN 0.442 nan 8.310 nan 0.000 0.488 56 Y N 0.418 120.761 120.300 0.070 0.000 2.470 56 Y HA 0.517 5.071 4.550 0.007 0.000 0.341 56 Y C -0.705 175.219 175.900 0.040 0.000 1.021 56 Y CA -1.102 57.040 58.100 0.071 0.000 1.025 56 Y CB 1.585 40.110 38.460 0.108 0.000 1.266 56 Y HN 0.730 nan 8.280 nan 0.000 0.448 57 L N 3.910 125.232 121.223 0.165 0.000 2.295 57 L HA 0.299 4.643 4.340 0.006 0.000 0.288 57 L C -0.351 176.595 176.870 0.127 0.000 1.079 57 L CA 0.216 55.125 54.840 0.116 0.000 0.830 57 L CB 0.211 42.316 42.059 0.077 0.000 1.200 57 L HN 0.778 nan 8.230 nan 0.000 0.438 58 L N 3.728 125.019 121.223 0.113 0.000 2.529 58 L HA 0.280 4.624 4.340 0.006 0.000 0.223 58 L C 1.167 178.081 176.870 0.073 0.000 1.113 58 L CA 0.438 55.333 54.840 0.091 0.000 0.861 58 L CB -0.624 41.479 42.059 0.073 0.000 1.012 58 L HN 0.562 nan 8.230 nan 0.000 0.461 59 R N 0.106 120.653 120.500 0.079 0.000 2.449 59 R HA 0.309 4.653 4.340 0.006 0.000 0.296 59 R C 1.125 177.452 176.300 0.046 0.000 1.047 59 R CA 0.981 57.122 56.100 0.068 0.000 1.018 59 R CB 0.058 30.405 30.300 0.079 0.000 0.962 59 R HN 0.340 nan 8.270 nan 0.000 0.428 60 G N 3.248 112.066 108.800 0.030 0.000 2.179 60 G HA2 -0.267 3.697 3.960 0.006 0.000 0.260 60 G HA3 -0.267 3.697 3.960 0.006 0.000 0.260 60 G C 0.385 175.300 174.900 0.024 0.000 0.977 60 G CA 0.386 45.498 45.100 0.020 0.000 0.641 60 G HN 0.576 nan 8.290 nan 0.000 0.533 61 L N -0.534 120.708 121.223 0.032 0.000 2.663 61 L HA 0.305 4.649 4.340 0.006 0.000 0.218 61 L C 0.867 177.745 176.870 0.014 0.000 1.043 61 L CA 0.716 55.575 54.840 0.031 0.000 0.876 61 L CB 0.404 42.500 42.059 0.062 0.000 1.263 61 L HN 0.173 nan 8.230 nan 0.000 0.486 62 S N 1.110 116.821 115.700 0.018 0.000 2.451 62 S HA 0.184 4.658 4.470 0.006 0.000 0.301 62 S C -0.753 173.854 174.600 0.010 0.000 1.116 62 S CA -0.813 57.393 58.200 0.010 0.000 1.093 62 S CB 1.369 64.576 63.200 0.012 0.000 1.017 62 S HN 0.253 nan 8.310 nan 0.000 0.482 63 D N 1.440 121.846 120.400 0.010 0.000 2.423 63 D HA -0.048 4.596 4.640 0.006 0.000 0.238 63 D C -0.238 176.100 176.300 0.063 0.000 1.142 63 D CA 0.176 54.167 54.000 -0.015 0.000 0.884 63 D CB 0.051 40.864 40.800 0.022 0.000 1.199 63 D HN 0.805 nan 8.370 nan 0.000 0.438 64 H N -0.829 118.255 119.070 0.023 0.000 2.776 64 H HA -0.090 4.470 4.556 0.006 0.000 0.300 64 H C -0.395 174.943 175.328 0.017 0.000 1.161 64 H CA 1.091 57.153 56.048 0.023 0.000 1.147 64 H CB -1.517 28.255 29.762 0.016 0.000 1.366 64 H HN 0.707 nan 8.280 nan 0.000 0.397 65 A N -0.417 122.455 122.820 0.086 0.000 2.488 65 A HA 0.499 4.823 4.320 0.006 0.000 0.295 65 A C 0.069 177.699 177.584 0.077 0.000 1.045 65 A CA -0.529 51.550 52.037 0.070 0.000 0.703 65 A CB 1.510 20.537 19.000 0.045 0.000 1.271 65 A HN 0.132 nan 8.150 nan 0.000 0.400 66 D N 0.321 120.779 120.400 0.096 0.000 2.463 66 D HA 0.199 4.843 4.640 0.006 0.000 0.237 66 D C -0.101 176.261 176.300 0.104 0.000 1.013 66 D CA 0.927 55.005 54.000 0.129 0.000 0.910 66 D CB 0.660 41.584 40.800 0.207 0.000 1.080 66 D HN 0.405 nan 8.370 nan 0.000 0.498 67 L N 0.361 121.630 121.223 0.077 0.000 2.422 67 L HA 0.535 4.879 4.340 0.006 0.000 0.264 67 L C -1.602 175.279 176.870 0.017 0.000 0.984 67 L CA -0.502 54.348 54.840 0.016 0.000 0.819 67 L CB 2.603 44.606 42.059 -0.092 0.000 1.330 67 L HN -0.202 nan 8.230 nan 0.000 0.410 68 M N 3.479 123.081 119.600 0.003 0.000 2.393 68 M HA 0.578 5.062 4.480 0.006 0.000 0.299 68 M C -1.829 174.516 176.300 0.075 0.000 1.103 68 M CA -0.395 54.930 55.300 0.042 0.000 0.910 68 M CB 1.688 34.349 32.600 0.102 0.000 1.659 68 M HN 0.530 nan 8.290 nan 0.000 0.445 69 F N 2.597 122.656 119.950 0.182 0.000 2.450 69 F HA 0.582 5.113 4.527 0.006 0.000 0.332 69 F C 0.103 175.862 175.800 -0.069 0.000 1.093 69 F CA -0.712 57.333 58.000 0.074 0.000 1.003 69 F CB 1.353 40.339 39.000 -0.024 0.000 1.151 69 F HN 0.493 nan 8.300 nan 0.000 0.474 70 R N 2.453 123.005 120.500 0.087 0.000 2.310 70 R HA 0.714 5.057 4.340 0.006 0.000 0.324 70 R C -2.127 173.857 176.300 -0.527 0.000 0.955 70 R CA -0.369 55.421 56.100 -0.517 0.000 0.830 70 R CB 1.012 30.962 30.300 -0.583 0.000 1.154 70 R HN 0.531 nan 8.270 nan 0.000 0.458 71 V N 4.793 124.329 119.914 -0.630 0.000 2.409 71 V HA 0.309 4.433 4.120 0.006 0.000 0.291 71 V C -0.659 175.114 176.094 -0.534 0.000 1.020 71 V CA -0.862 61.139 62.300 -0.499 0.000 0.848 71 V CB 1.352 32.964 31.823 -0.350 0.000 0.990 71 V HN 0.839 nan 8.190 nan 0.000 0.430 72 H N 2.721 121.682 119.070 -0.181 0.000 2.467 72 H HA 0.826 5.385 4.556 0.006 0.000 0.326 72 H C 0.154 175.451 175.328 -0.052 0.000 1.094 72 H CA 0.163 56.162 56.048 -0.081 0.000 1.253 72 H CB 1.673 31.410 29.762 -0.042 0.000 1.439 72 H HN 0.943 nan 8.280 nan 0.000 0.479 73 A N 2.492 125.396 122.820 0.140 0.000 2.606 73 A HA 0.426 4.750 4.320 0.006 0.000 0.293 73 A C 0.361 178.064 177.584 0.198 0.000 1.082 73 A CA -0.875 51.229 52.037 0.113 0.000 0.685 73 A CB 1.628 20.652 19.000 0.040 0.000 1.284 73 A HN 0.808 nan 8.150 nan 0.000 0.408 74 R N -0.360 120.243 120.500 0.171 0.000 2.276 74 R HA 0.140 4.484 4.340 0.006 0.000 0.196 74 R C 0.167 176.643 176.300 0.294 0.000 0.961 74 R CA 1.552 57.783 56.100 0.217 0.000 1.024 74 R CB 0.180 30.557 30.300 0.128 0.000 0.940 74 R HN 0.876 nan 8.270 nan 0.000 0.480 75 T N -3.438 111.205 114.554 0.149 0.000 2.909 75 T HA 0.247 4.600 4.350 0.006 0.000 0.299 75 T C 0.327 174.916 174.700 -0.184 0.000 1.073 75 T CA -0.849 61.233 62.100 -0.030 0.000 0.999 75 T CB 1.645 70.505 68.868 -0.013 0.000 1.098 75 T HN -0.174 nan 8.240 nan 0.000 0.477 76 L N 1.766 122.716 121.223 -0.455 0.000 2.291 76 L HA 0.086 4.430 4.340 0.006 0.000 0.214 76 L C 2.733 179.464 176.870 -0.232 0.000 1.120 76 L CA 1.340 55.935 54.840 -0.408 0.000 0.799 76 L CB -1.124 40.571 42.059 -0.606 0.000 0.925 76 L HN 0.871 nan 8.230 nan 0.000 0.446 77 S N -0.154 115.449 115.700 -0.161 0.000 2.368 77 S HA -0.238 4.235 4.470 0.006 0.000 0.226 77 S C 1.546 176.130 174.600 -0.026 0.000 1.044 77 S CA 1.824 59.982 58.200 -0.070 0.000 1.062 77 S CB -0.276 62.911 63.200 -0.021 0.000 0.931 77 S HN 0.503 nan 8.310 nan 0.000 0.440 78 D N 0.498 120.903 120.400 0.007 0.000 2.144 78 D HA -0.031 4.612 4.640 0.006 0.000 0.200 78 D C 2.122 178.327 176.300 -0.158 0.000 0.978 78 D CA 1.138 55.179 54.000 0.069 0.000 0.833 78 D CB -0.801 40.117 40.800 0.198 0.000 0.961 78 D HN 0.308 nan 8.370 nan 0.000 0.470 79 T N 0.574 115.047 114.554 -0.135 0.000 2.746 79 T HA -0.198 4.155 4.350 0.006 0.000 0.267 79 T C 1.856 176.492 174.700 -0.108 0.000 1.039 79 T CA 1.386 63.401 62.100 -0.142 0.000 1.142 79 T CB -0.192 68.613 68.868 -0.104 0.000 0.866 79 T HN 0.240 nan 8.240 nan 0.000 0.444 80 Q N 0.556 120.293 119.800 -0.105 0.000 2.030 80 Q HA -0.195 4.149 4.340 0.006 0.000 0.204 80 Q C 2.443 178.389 176.000 -0.091 0.000 0.986 80 Q CA 1.439 57.199 55.803 -0.072 0.000 0.843 80 Q CB -0.090 28.608 28.738 -0.067 0.000 0.904 80 Q HN 0.455 nan 8.270 nan 0.000 0.420 81 Q N -0.326 119.411 119.800 -0.104 0.000 2.061 81 Q HA -0.205 4.138 4.340 0.006 0.000 0.204 81 Q C 2.018 177.851 176.000 -0.278 0.000 0.984 81 Q CA 1.653 57.413 55.803 -0.072 0.000 0.846 81 Q CB -0.529 28.302 28.738 0.154 0.000 0.902 81 Q HN 0.464 nan 8.270 nan 0.000 0.421 82 F N 1.390 120.827 119.950 -0.855 0.000 2.075 82 F HA -0.190 4.340 4.527 0.006 0.000 0.297 82 F C 2.109 177.672 175.800 -0.396 0.000 1.113 82 F CA 1.255 58.642 58.000 -1.022 0.000 1.218 82 F CB -0.440 37.834 39.000 -1.210 0.000 0.984 82 F HN -0.051 nan 8.300 nan 0.000 0.472 83 L N -0.452 120.570 121.223 -0.336 0.000 2.131 83 L HA -0.224 4.119 4.340 0.006 0.000 0.210 83 L C 2.795 179.598 176.870 -0.111 0.000 1.092 83 L CA 1.521 56.238 54.840 -0.204 0.000 0.759 83 L CB -0.857 41.250 42.059 0.080 0.000 0.903 83 L HN 0.337 nan 8.230 nan 0.000 0.435 84 S N -0.340 115.294 115.700 -0.110 0.000 2.355 84 S HA -0.157 4.317 4.470 0.006 0.000 0.222 84 S C 2.179 176.718 174.600 -0.101 0.000 1.031 84 S CA 1.120 59.281 58.200 -0.065 0.000 0.993 84 S CB -0.080 63.097 63.200 -0.037 0.000 0.859 84 S HN 0.418 nan 8.310 nan 0.000 0.453 85 A N 1.085 123.824 122.820 -0.135 0.000 1.892 85 A HA -0.070 4.254 4.320 0.006 0.000 0.218 85 A C 2.023 179.495 177.584 -0.187 0.000 1.188 85 A CA 1.898 53.870 52.037 -0.110 0.000 0.631 85 A CB -1.331 17.653 19.000 -0.026 0.000 0.822 85 A HN 0.712 nan 8.150 nan 0.000 0.447 86 F N 0.267 119.910 119.950 -0.512 0.000 2.095 86 F HA -0.196 4.334 4.527 0.006 0.000 0.298 86 F C 2.229 177.840 175.800 -0.314 0.000 1.104 86 F CA 2.235 59.932 58.000 -0.506 0.000 1.232 86 F CB -0.326 38.214 39.000 -0.766 0.000 0.987 86 F HN 0.169 nan 8.300 nan 0.000 0.475 87 M N -0.168 119.246 119.600 -0.310 0.000 2.460 87 M HA -0.050 4.434 4.480 0.006 0.000 0.263 87 M C 2.238 178.361 176.300 -0.294 0.000 1.071 87 M CA 1.222 56.328 55.300 -0.324 0.000 1.096 87 M CB -0.793 31.781 32.600 -0.044 0.000 1.408 87 M HN 0.359 nan 8.290 nan 0.000 0.463 88 G N 0.067 108.725 108.800 -0.236 0.000 2.494 88 G HA2 -0.070 3.894 3.960 0.006 0.000 0.216 88 G HA3 -0.070 3.894 3.960 0.006 0.000 0.216 88 G C 0.812 175.600 174.900 -0.187 0.000 1.140 88 G CA 0.527 45.524 45.100 -0.172 0.000 0.801 88 G HN 0.495 nan 8.290 nan 0.000 0.536 89 T N -1.872 112.532 114.554 -0.250 0.000 2.855 89 T HA 0.068 4.422 4.350 0.006 0.000 0.322 89 T C 1.446 176.037 174.700 -0.182 0.000 1.088 89 T CA 0.049 62.029 62.100 -0.200 0.000 1.104 89 T CB 1.319 70.045 68.868 -0.237 0.000 0.996 89 T HN 0.261 nan 8.240 nan 0.000 0.549 90 R N 0.431 120.885 120.500 -0.077 0.000 2.105 90 R HA -0.069 4.275 4.340 0.006 0.000 0.239 90 R C 2.405 178.745 176.300 0.066 0.000 1.135 90 R CA 1.574 57.682 56.100 0.012 0.000 0.967 90 R CB -0.514 29.837 30.300 0.085 0.000 0.861 90 R HN 0.799 nan 8.270 nan 0.000 0.442 91 L N -0.159 121.046 121.223 -0.030 0.000 2.017 91 L HA -0.057 4.287 4.340 0.006 0.000 0.208 91 L C 2.263 178.853 176.870 -0.467 0.000 1.073 91 L CA 1.995 56.697 54.840 -0.230 0.000 0.745 91 L CB -0.652 41.223 42.059 -0.306 0.000 0.894 91 L HN 0.370 nan 8.230 nan 0.000 0.432 92 G N -0.891 107.541 108.800 -0.613 0.000 2.432 92 G HA2 -0.257 3.707 3.960 0.006 0.000 0.219 92 G HA3 -0.257 3.707 3.960 0.006 0.000 0.219 92 G C 1.648 176.301 174.900 -0.411 0.000 1.135 92 G CA 0.588 45.238 45.100 -0.749 0.000 0.767 92 G HN 0.347 nan 8.290 nan 0.000 0.550 93 R N -0.644 119.672 120.500 -0.307 0.000 2.235 93 R HA 0.023 4.367 4.340 0.006 0.000 0.213 93 R C 1.262 177.352 176.300 -0.349 0.000 1.059 93 R CA 0.614 56.543 56.100 -0.285 0.000 0.997 93 R CB -0.071 30.062 30.300 -0.280 0.000 0.884 93 R HN 0.418 nan 8.270 nan 0.000 0.462 94 H N -0.575 118.400 119.070 -0.157 0.000 2.505 94 H HA 0.199 4.759 4.556 0.006 0.000 0.289 94 H C 0.006 175.187 175.328 -0.246 0.000 1.052 94 H CA 0.109 56.082 56.048 -0.125 0.000 1.156 94 H CB 0.314 30.087 29.762 0.019 0.000 1.507 94 H HN 0.037 nan 8.280 nan 0.000 0.548 95 L N 1.003 122.117 121.223 -0.182 0.000 2.344 95 L HA 0.294 4.638 4.340 0.006 0.000 0.272 95 L C 0.194 177.061 176.870 -0.006 0.000 1.035 95 L CA -0.514 54.242 54.840 -0.141 0.000 0.807 95 L CB 1.807 43.765 42.059 -0.169 0.000 1.237 95 L HN -0.059 nan 8.230 nan 0.000 0.442 96 T N 0.230 114.812 114.554 0.047 0.000 2.772 96 T HA 0.227 4.581 4.350 0.006 0.000 0.288 96 T C -0.010 174.747 174.700 0.095 0.000 0.994 96 T CA -0.689 61.449 62.100 0.063 0.000 0.951 96 T CB 1.160 70.052 68.868 0.041 0.000 0.933 96 T HN 0.642 nan 8.240 nan 0.000 0.447 97 S N 2.715 118.464 115.700 0.082 0.000 2.498 97 S HA 0.457 4.930 4.470 0.006 0.000 0.281 97 S C 1.053 175.554 174.600 -0.165 0.000 1.265 97 S CA -0.581 57.565 58.200 -0.091 0.000 1.071 97 S CB 0.886 64.059 63.200 -0.045 0.000 0.894 97 S HN 0.825 nan 8.310 nan 0.000 0.491 98 G N 3.065 111.702 108.800 -0.272 0.000 3.229 98 G HA2 0.588 4.552 3.960 0.006 0.000 0.165 98 G HA3 0.588 4.552 3.960 0.006 0.000 0.165 98 G C 0.519 175.296 174.900 -0.205 0.000 1.753 98 G CA -0.411 44.579 45.100 -0.182 0.000 1.054 98 G HN 1.060 nan 8.290 nan 0.000 0.544 99 G N -1.453 107.235 108.800 -0.186 0.000 2.599 99 G HA2 0.483 4.447 3.960 0.006 0.000 0.264 99 G HA3 0.483 4.447 3.960 0.006 0.000 0.264 99 G C -1.462 173.316 174.900 -0.203 0.000 1.200 99 G CA -0.164 44.839 45.100 -0.161 0.000 0.896 99 G HN 0.694 nan 8.290 nan 0.000 0.536 100 L N -0.162 120.955 121.223 -0.177 0.000 2.562 100 L HA 0.624 4.968 4.340 0.006 0.000 0.266 100 L C -1.130 175.566 176.870 -0.290 0.000 0.949 100 L CA -0.342 54.367 54.840 -0.219 0.000 0.879 100 L CB 1.662 43.612 42.059 -0.181 0.000 1.278 100 L HN 0.463 nan 8.230 nan 0.000 0.404 101 L N 4.584 125.594 121.223 -0.355 0.000 2.445 101 L HA 0.646 4.990 4.340 0.006 0.000 0.262 101 L C -1.119 175.499 176.870 -0.420 0.000 0.974 101 L CA -0.816 53.819 54.840 -0.342 0.000 0.822 101 L CB 2.335 44.306 42.059 -0.148 0.000 1.339 101 L HN 0.540 nan 8.230 nan 0.000 0.409 102 H N 1.039 120.139 119.070 0.050 0.000 2.622 102 H HA 0.826 5.386 4.556 0.006 0.000 0.363 102 H C -0.434 174.965 175.328 0.118 0.000 1.151 102 H CA -0.875 55.215 56.048 0.071 0.000 1.184 102 H CB 2.553 32.351 29.762 0.060 0.000 1.643 102 H HN 0.757 nan 8.280 nan 0.000 0.531 103 G N 0.313 109.294 108.800 0.302 0.000 2.703 103 G HA2 0.378 4.341 3.960 0.006 0.000 0.294 103 G HA3 0.378 4.341 3.960 0.006 0.000 0.294 103 G C -1.471 173.670 174.900 0.401 0.000 1.451 103 G CA -0.482 44.819 45.100 0.334 0.000 0.869 103 G HN 0.488 nan 8.290 nan 0.000 0.516 104 V N 1.148 121.238 119.914 0.293 0.000 2.644 104 V HA 0.723 4.847 4.120 0.006 0.000 0.295 104 V C 0.785 177.023 176.094 0.240 0.000 1.053 104 V CA 0.012 62.370 62.300 0.097 0.000 0.987 104 V CB 1.607 33.285 31.823 -0.241 0.000 1.006 104 V HN 1.325 nan 8.190 nan 0.000 0.472 105 S N 6.311 122.105 115.700 0.156 0.000 2.565 105 S HA 0.585 5.058 4.470 0.006 0.000 0.274 105 S C -0.530 174.128 174.600 0.096 0.000 1.309 105 S CA -0.533 57.729 58.200 0.103 0.000 1.043 105 S CB 0.914 64.117 63.200 0.004 0.000 0.939 105 S HN 0.794 nan 8.310 nan 0.000 0.504 106 K N 1.209 121.707 120.400 0.162 0.000 2.482 106 K HA 0.370 4.694 4.320 0.006 0.000 0.257 106 K C -0.926 175.695 176.600 0.035 0.000 0.969 106 K CA -0.961 55.349 56.287 0.040 0.000 0.842 106 K CB 1.946 34.361 32.500 -0.142 0.000 1.359 106 K HN 0.577 nan 8.250 nan 0.000 0.441 107 K N 2.145 122.534 120.400 -0.019 0.000 2.448 107 K HA 0.084 4.407 4.320 0.006 0.000 0.278 107 K C -2.272 174.318 176.600 -0.016 0.000 1.009 107 K CA -1.135 55.142 56.287 -0.016 0.000 0.995 107 K CB -0.136 32.342 32.500 -0.036 0.000 0.917 107 K HN 0.271 nan 8.250 nan 0.000 0.481 108 P HA 0.033 nan 4.420 nan 0.000 0.271 108 P C 0.043 177.297 177.300 -0.076 0.000 1.216 108 P CA -0.217 62.897 63.100 0.024 0.000 0.776 108 P CB 0.954 32.682 31.700 0.046 0.000 0.881 109 T N 0.742 115.216 114.554 -0.132 0.000 2.937 109 T HA -0.024 4.330 4.350 0.006 0.000 0.260 109 T C 0.758 175.136 174.700 -0.537 0.000 1.051 109 T CA 1.505 63.376 62.100 -0.382 0.000 1.141 109 T CB -0.413 68.123 68.868 -0.553 0.000 0.879 109 T HN 0.410 nan 8.240 nan 0.000 0.459 110 Y N -0.195 120.017 120.300 -0.146 0.000 2.498 110 Y HA 0.291 4.845 4.550 0.006 0.000 0.259 110 Y C 2.224 177.611 175.900 -0.855 0.000 1.086 110 Y CA -0.431 57.450 58.100 -0.366 0.000 1.287 110 Y CB -0.238 38.076 38.460 -0.243 0.000 1.146 110 Y HN -0.066 nan 8.280 nan 0.000 0.523 111 V N 0.318 119.902 119.914 -0.550 0.000 2.469 111 V HA -0.324 3.800 4.120 0.006 0.000 0.251 111 V C 2.505 178.367 176.094 -0.387 0.000 1.064 111 V CA 1.783 63.700 62.300 -0.639 0.000 1.066 111 V CB -1.258 30.519 31.823 -0.076 0.000 0.667 111 V HN 0.453 nan 8.190 nan 0.000 0.461 112 A N 0.846 123.521 122.820 -0.242 0.000 1.940 112 A HA -0.099 4.225 4.320 0.006 0.000 0.219 112 A C 2.307 179.837 177.584 -0.090 0.000 1.176 112 A CA 1.853 53.822 52.037 -0.115 0.000 0.631 112 A CB -1.017 17.929 19.000 -0.089 0.000 0.814 112 A HN 0.564 nan 8.150 nan 0.000 0.446 113 G N -1.699 107.007 108.800 -0.158 0.000 2.848 113 G HA2 0.274 4.238 3.960 0.006 0.000 0.208 113 G HA3 0.274 4.238 3.960 0.006 0.000 0.208 113 G C 0.249 175.228 174.900 0.132 0.000 1.152 113 G CA -0.255 44.826 45.100 -0.031 0.000 0.789 113 G HN 0.240 nan 8.290 nan 0.000 0.531 114 F N 0.781 120.778 119.950 0.079 0.000 2.378 114 F HA 0.417 4.947 4.527 0.005 0.000 0.319 114 F C -1.686 174.144 175.800 0.049 0.000 1.155 114 F CA -3.516 54.524 58.000 0.068 0.000 1.157 114 F CB 0.123 39.170 39.000 0.077 0.000 1.252 114 F HN -0.169 nan 8.300 nan 0.000 0.550 115 P HA 0.044 nan 4.420 nan 0.000 0.270 115 P C 0.453 177.825 177.300 0.121 0.000 1.223 115 P CA 0.038 63.215 63.100 0.129 0.000 0.785 115 P CB 0.673 32.419 31.700 0.076 0.000 0.923 116 E N 0.945 121.194 120.200 0.083 0.000 2.106 116 E HA -0.170 4.183 4.350 0.006 0.000 0.192 116 E C 1.850 178.488 176.600 0.063 0.000 0.984 116 E CA 1.874 58.316 56.400 0.071 0.000 0.806 116 E CB -0.477 29.253 29.700 0.050 0.000 0.750 116 E HN 0.492 nan 8.360 nan 0.000 0.458 117 S N -0.104 115.625 115.700 0.049 0.000 2.368 117 S HA -0.242 4.232 4.470 0.006 0.000 0.225 117 S C 2.151 176.775 174.600 0.040 0.000 1.030 117 S CA 1.379 59.600 58.200 0.035 0.000 0.999 117 S CB -0.406 62.806 63.200 0.020 0.000 0.844 117 S HN 0.353 nan 8.310 nan 0.000 0.459 118 M N 1.268 120.896 119.600 0.048 0.000 2.159 118 M HA -0.072 4.412 4.480 0.006 0.000 0.263 118 M C 2.093 178.455 176.300 0.103 0.000 1.063 118 M CA 1.513 56.842 55.300 0.049 0.000 1.110 118 M CB -0.210 32.398 32.600 0.014 0.000 1.374 118 M HN 0.270 nan 8.290 nan 0.000 0.411 119 K N -0.806 119.673 120.400 0.132 0.000 2.057 119 K HA -0.122 4.202 4.320 0.006 0.000 0.207 119 K C 1.801 178.456 176.600 0.091 0.000 1.049 119 K CA 1.940 58.307 56.287 0.134 0.000 0.931 119 K CB -0.379 32.192 32.500 0.118 0.000 0.714 119 K HN 0.377 nan 8.250 nan 0.000 0.440 120 T N 1.454 116.048 114.554 0.067 0.000 2.746 120 T HA -0.144 4.210 4.350 0.006 0.000 0.267 120 T C 1.582 176.310 174.700 0.047 0.000 1.039 120 T CA 1.496 63.626 62.100 0.050 0.000 1.142 120 T CB -0.155 68.735 68.868 0.037 0.000 0.866 120 T HN 0.340 nan 8.240 nan 0.000 0.444 121 E N 0.743 120.970 120.200 0.045 0.000 2.106 121 E HA -0.001 4.353 4.350 0.006 0.000 0.192 121 E C 2.162 178.794 176.600 0.053 0.000 0.984 121 E CA 0.706 57.128 56.400 0.036 0.000 0.806 121 E CB -0.264 29.448 29.700 0.020 0.000 0.750 121 E HN 0.395 nan 8.360 nan 0.000 0.458 122 L N 0.922 122.190 121.223 0.075 0.000 2.201 122 L HA -0.195 4.148 4.340 0.006 0.000 0.212 122 L C 2.531 179.451 176.870 0.084 0.000 1.105 122 L CA 0.756 55.653 54.840 0.096 0.000 0.775 122 L CB -0.208 41.934 42.059 0.138 0.000 0.913 122 L HN 0.163 nan 8.230 nan 0.000 0.440 123 Q N -0.237 119.606 119.800 0.071 0.000 2.083 123 Q HA -0.019 4.325 4.340 0.006 0.000 0.198 123 Q C 0.835 176.866 176.000 0.052 0.000 0.969 123 Q CA 0.535 56.374 55.803 0.059 0.000 0.838 123 Q CB -0.276 28.493 28.738 0.051 0.000 0.900 123 Q HN 0.230 nan 8.270 nan 0.000 0.436 124 V N 3.615 123.556 119.914 0.046 0.000 2.625 124 V HA -0.119 4.004 4.120 0.006 0.000 0.305 124 V C 0.631 176.753 176.094 0.046 0.000 1.055 124 V CA 0.037 62.361 62.300 0.040 0.000 1.209 124 V CB -0.046 31.796 31.823 0.031 0.000 0.877 124 V HN 0.271 nan 8.190 nan 0.000 0.489 125 N N 4.096 122.822 118.700 0.044 0.000 2.452 125 N HA 0.125 4.869 4.740 0.006 0.000 0.266 125 N C 0.508 176.051 175.510 0.055 0.000 1.209 125 N CA 0.747 53.827 53.050 0.050 0.000 0.929 125 N CB 1.596 40.109 38.487 0.044 0.000 1.063 125 N HN 0.835 nan 8.380 nan 0.000 0.472 126 G N 1.393 110.234 108.800 0.070 0.000 2.783 126 G HA2 -0.010 3.954 3.960 0.006 0.000 0.182 126 G HA3 -0.010 3.954 3.960 0.006 0.000 0.182 126 G C -0.039 174.910 174.900 0.081 0.000 1.516 126 G CA -0.133 45.014 45.100 0.079 0.000 1.079 126 G HN 0.502 nan 8.290 nan 0.000 0.573 127 E N -0.030 120.230 120.200 0.099 0.000 2.360 127 E HA 0.329 4.682 4.350 0.006 0.000 0.269 127 E C -1.133 175.525 176.600 0.096 0.000 1.022 127 E CA 0.243 56.702 56.400 0.098 0.000 0.887 127 E CB 0.887 30.657 29.700 0.118 0.000 0.990 127 E HN 0.114 nan 8.360 nan 0.000 0.426 128 S N 2.159 117.908 115.700 0.082 0.000 2.387 128 S HA 0.469 4.943 4.470 0.006 0.000 0.211 128 S C -0.560 174.080 174.600 0.066 0.000 1.055 128 S CA -0.314 57.934 58.200 0.079 0.000 1.133 128 S CB 0.762 64.004 63.200 0.072 0.000 1.235 128 S HN 0.631 nan 8.310 nan 0.000 0.425 129 G N 1.380 110.221 108.800 0.069 0.000 2.630 129 G HA2 0.685 4.649 3.960 0.006 0.000 0.296 129 G HA3 0.685 4.649 3.960 0.006 0.000 0.296 129 G C -0.479 174.449 174.900 0.046 0.000 1.285 129 G CA -0.669 44.463 45.100 0.053 0.000 0.958 129 G HN 0.676 nan 8.290 nan 0.000 0.479 130 S N -0.702 115.015 115.700 0.028 0.000 2.586 130 S HA 0.440 4.914 4.470 0.006 0.000 0.274 130 S C 0.543 175.141 174.600 -0.003 0.000 1.281 130 S CA -0.418 57.792 58.200 0.016 0.000 1.035 130 S CB 0.947 64.153 63.200 0.009 0.000 0.962 130 S HN 0.832 nan 8.310 nan 0.000 0.512 131 R N -0.082 120.411 120.500 -0.012 0.000 3.251 131 R HA -0.111 4.233 4.340 0.006 0.000 0.249 131 R C -2.296 173.953 176.300 -0.084 0.000 0.949 131 R CA 0.592 56.664 56.100 -0.046 0.000 0.645 131 R CB -2.080 28.183 30.300 -0.062 0.000 1.065 131 R HN 0.661 nan 8.270 nan 0.000 0.452 132 P HA -0.011 nan 4.420 nan 0.000 0.274 132 P C -0.268 176.990 177.300 -0.071 0.000 1.256 132 P CA -0.258 62.825 63.100 -0.029 0.000 0.795 132 P CB 0.459 32.202 31.700 0.071 0.000 1.038 133 Y N -0.317 120.003 120.300 0.035 0.000 2.457 133 Y HA 0.359 4.913 4.550 0.006 0.000 0.341 133 Y C 1.115 177.006 175.900 -0.015 0.000 1.240 133 Y CA 0.392 58.499 58.100 0.011 0.000 1.437 133 Y CB 0.185 38.624 38.460 -0.035 0.000 1.328 133 Y HN 0.403 nan 8.280 nan 0.000 0.588 134 A N 3.172 126.080 122.820 0.147 0.000 2.371 134 A HA 0.822 5.146 4.320 0.006 0.000 0.311 134 A C -1.403 176.098 177.584 -0.138 0.000 1.068 134 A CA -0.640 51.377 52.037 -0.032 0.000 0.744 134 A CB 0.669 19.735 19.000 0.110 0.000 1.239 134 A HN 0.578 nan 8.150 nan 0.000 0.435 135 I N 0.937 121.341 120.570 -0.277 0.000 2.689 135 I HA 0.633 4.806 4.170 0.006 0.000 0.299 135 I C -0.581 175.470 176.117 -0.110 0.000 1.059 135 I CA -0.819 60.339 61.300 -0.236 0.000 1.055 135 I CB 2.228 39.929 38.000 -0.498 0.000 1.243 135 I HN 0.269 nan 8.210 nan 0.000 0.425 136 V N 6.032 125.891 119.914 -0.091 0.000 2.569 136 V HA 0.523 4.646 4.120 0.006 0.000 0.301 136 V C -0.548 175.472 176.094 -0.123 0.000 1.044 136 V CA -0.387 61.833 62.300 -0.134 0.000 0.874 136 V CB 1.792 33.446 31.823 -0.283 0.000 1.002 136 V HN 0.502 nan 8.190 nan 0.000 0.424 137 I N 6.825 127.346 120.570 -0.081 0.000 2.439 137 I HA 0.423 4.597 4.170 0.006 0.000 0.283 137 I C -2.661 173.360 176.117 -0.160 0.000 1.023 137 I CA -1.953 59.245 61.300 -0.169 0.000 1.100 137 I CB 2.744 40.597 38.000 -0.245 0.000 1.238 137 I HN 0.411 nan 8.210 nan 0.000 0.445 138 P HA 0.415 nan 4.420 nan 0.000 0.279 138 P C -0.807 176.463 177.300 -0.049 0.000 1.239 138 P CA -0.096 62.950 63.100 -0.089 0.000 0.789 138 P CB 0.889 32.541 31.700 -0.081 0.000 0.933 139 I N 1.734 122.339 120.570 0.057 0.000 2.619 139 I HA 0.407 4.580 4.170 0.006 0.000 0.292 139 I C -0.061 176.157 176.117 0.168 0.000 1.100 139 I CA -0.810 60.560 61.300 0.116 0.000 1.043 139 I CB 2.537 40.621 38.000 0.139 0.000 1.239 139 I HN 0.144 nan 8.210 nan 0.000 0.420 140 K N 5.576 126.056 120.400 0.134 0.000 2.323 140 K HA 0.449 4.773 4.320 0.006 0.000 0.259 140 K C -0.785 175.889 176.600 0.124 0.000 0.947 140 K CA -0.788 55.590 56.287 0.152 0.000 0.819 140 K CB 1.180 33.750 32.500 0.116 0.000 1.109 140 K HN 0.308 nan 8.250 nan 0.000 0.429 141 K N 2.311 122.811 120.400 0.167 0.000 2.168 141 K HA 0.077 4.401 4.320 0.006 0.000 0.258 141 K C -0.246 176.414 176.600 0.099 0.000 1.010 141 K CA -0.318 55.957 56.287 -0.019 0.000 0.929 141 K CB 0.726 33.039 32.500 -0.313 0.000 0.998 141 K HN 0.840 nan 8.250 nan 0.000 0.479 142 D N -0.670 119.763 120.400 0.055 0.000 2.383 142 D HA 0.173 4.816 4.640 0.006 0.000 0.248 142 D C 0.820 177.226 176.300 0.177 0.000 1.170 142 D CA -0.395 53.690 54.000 0.141 0.000 0.977 142 D CB 0.538 41.423 40.800 0.141 0.000 1.120 142 D HN 0.328 nan 8.370 nan 0.000 0.481 143 A N 0.692 123.650 122.820 0.230 0.000 1.940 143 A HA -0.249 4.075 4.320 0.006 0.000 0.219 143 A C 1.864 179.570 177.584 0.203 0.000 1.176 143 A CA 1.805 54.013 52.037 0.286 0.000 0.631 143 A CB -0.890 18.239 19.000 0.215 0.000 0.814 143 A HN 0.641 nan 8.150 nan 0.000 0.446 144 E N -0.792 119.513 120.200 0.176 0.000 2.130 144 E HA -0.225 4.129 4.350 0.006 0.000 0.196 144 E C 1.681 178.274 176.600 -0.012 0.000 0.998 144 E CA 1.267 57.758 56.400 0.151 0.000 0.806 144 E CB -0.404 29.478 29.700 0.302 0.000 0.738 144 E HN 0.846 nan 8.360 nan 0.000 0.459 145 W N -0.075 121.011 121.300 -0.357 0.000 2.358 145 W HA -0.213 4.448 4.660 0.001 0.000 0.303 145 W C 0.981 177.198 176.519 -0.503 0.000 1.208 145 W CA 1.264 58.192 57.345 -0.695 0.000 1.274 145 W CB -0.480 28.449 29.460 -0.885 0.000 1.138 145 W HN 0.193 nan 8.180 nan 0.000 0.515 146 W N 0.269 121.596 121.300 0.044 0.000 2.584 146 W HA 0.080 4.744 4.660 0.006 0.000 0.264 146 W C 2.604 179.075 176.519 -0.080 0.000 1.264 146 W CA 1.047 58.374 57.345 -0.030 0.000 1.306 146 W CB -0.880 28.633 29.460 0.088 0.000 1.110 146 W HN -0.123 nan 8.180 nan 0.000 0.606 147 A N 0.493 123.367 122.820 0.090 0.000 2.014 147 A HA 0.028 4.352 4.320 0.006 0.000 0.218 147 A C 1.061 178.620 177.584 -0.041 0.000 1.163 147 A CA 0.437 52.501 52.037 0.046 0.000 0.652 147 A CB -0.795 18.237 19.000 0.053 0.000 0.808 147 A HN 0.128 nan 8.150 nan 0.000 0.449 148 L N 1.903 123.031 121.223 -0.158 0.000 2.483 148 L HA 0.063 4.407 4.340 0.006 0.000 0.276 148 L C 0.497 177.270 176.870 -0.162 0.000 1.213 148 L CA -0.541 54.174 54.840 -0.209 0.000 0.843 148 L CB 0.227 42.047 42.059 -0.399 0.000 1.107 148 L HN 0.520 nan 8.230 nan 0.000 0.487 149 D N 1.729 122.063 120.400 -0.110 0.000 2.398 149 D HA -0.045 4.599 4.640 0.006 0.000 0.247 149 D C 0.515 176.771 176.300 -0.073 0.000 1.227 149 D CA -0.524 53.436 54.000 -0.066 0.000 0.980 149 D CB 0.972 41.750 40.800 -0.037 0.000 1.106 149 D HN 0.505 nan 8.370 nan 0.000 0.493 150 Q N -0.192 119.595 119.800 -0.022 0.000 2.124 150 Q HA -0.222 4.121 4.340 0.006 0.000 0.202 150 Q C 1.970 177.998 176.000 0.048 0.000 0.977 150 Q CA 1.906 57.725 55.803 0.028 0.000 0.850 150 Q CB -0.116 28.634 28.738 0.021 0.000 0.901 150 Q HN 0.669 nan 8.270 nan 0.000 0.429 151 E N -0.994 119.216 120.200 0.016 0.000 2.077 151 E HA -0.218 4.136 4.350 0.006 0.000 0.193 151 E C 1.757 178.360 176.600 0.004 0.000 0.989 151 E CA 1.010 57.425 56.400 0.025 0.000 0.800 151 E CB -0.204 29.505 29.700 0.014 0.000 0.746 151 E HN 0.486 nan 8.360 nan 0.000 0.452 152 A N 1.241 124.034 122.820 -0.046 0.000 1.902 152 A HA -0.172 4.152 4.320 0.006 0.000 0.217 152 A C 2.156 179.650 177.584 -0.149 0.000 1.181 152 A CA 1.400 53.386 52.037 -0.085 0.000 0.623 152 A CB -0.413 18.516 19.000 -0.118 0.000 0.818 152 A HN 0.158 nan 8.150 nan 0.000 0.443 153 R N -1.025 119.331 120.500 -0.241 0.000 2.075 153 R HA -0.074 4.270 4.340 0.006 0.000 0.232 153 R C 2.288 178.419 176.300 -0.281 0.000 1.126 153 R CA 1.728 57.574 56.100 -0.425 0.000 0.963 153 R CB -0.794 29.195 30.300 -0.518 0.000 0.858 153 R HN 0.523 nan 8.270 nan 0.000 0.435 154 T N 1.044 115.594 114.554 -0.007 0.000 2.699 154 T HA -0.194 4.159 4.350 0.006 0.000 0.268 154 T C 1.910 176.708 174.700 0.164 0.000 1.036 154 T CA 1.577 63.766 62.100 0.148 0.000 1.147 154 T CB -0.219 68.816 68.868 0.277 0.000 0.862 154 T HN 0.392 nan 8.240 nan 0.000 0.446 155 A N 1.037 123.907 122.820 0.083 0.000 1.897 155 A HA 0.097 4.420 4.320 0.006 0.000 0.215 155 A C 2.308 179.923 177.584 0.052 0.000 1.181 155 A CA 0.985 53.068 52.037 0.077 0.000 0.620 155 A CB -0.749 18.277 19.000 0.044 0.000 0.821 155 A HN 0.468 nan 8.150 nan 0.000 0.443 156 L N -1.038 120.205 121.223 0.034 0.000 2.083 156 L HA -0.198 4.146 4.340 0.006 0.000 0.209 156 L C 2.680 179.605 176.870 0.092 0.000 1.083 156 L CA 0.950 55.842 54.840 0.086 0.000 0.752 156 L CB -0.463 41.697 42.059 0.168 0.000 0.899 156 L HN 0.315 nan 8.230 nan 0.000 0.433 157 M N -0.726 118.900 119.600 0.043 0.000 2.200 157 M HA -0.194 4.290 4.480 0.006 0.000 0.265 157 M C 2.219 178.556 176.300 0.062 0.000 1.066 157 M CA 1.440 56.776 55.300 0.060 0.000 1.127 157 M CB -1.046 31.492 32.600 -0.103 0.000 1.379 157 M HN 0.299 nan 8.290 nan 0.000 0.420 158 Q N 0.403 120.172 119.800 -0.052 0.000 2.135 158 Q HA -0.227 4.117 4.340 0.006 0.000 0.204 158 Q C 1.973 177.812 176.000 -0.269 0.000 0.981 158 Q CA 1.931 57.411 55.803 -0.538 0.000 0.856 158 Q CB -0.027 28.531 28.738 -0.299 0.000 0.902 158 Q HN 0.615 nan 8.270 nan 0.000 0.425 159 E N -0.824 119.324 120.200 -0.086 0.000 2.047 159 E HA -0.284 4.069 4.350 0.006 0.000 0.191 159 E C 1.860 178.449 176.600 -0.019 0.000 0.987 159 E CA 1.240 57.613 56.400 -0.045 0.000 0.799 159 E CB -0.222 29.480 29.700 0.003 0.000 0.752 159 E HN 0.579 nan 8.360 nan 0.000 0.449 160 H N 0.072 119.105 119.070 -0.062 0.000 2.252 160 H HA -0.151 4.409 4.556 0.006 0.000 0.292 160 H C 2.039 177.330 175.328 -0.061 0.000 1.082 160 H CA 3.105 59.130 56.048 -0.038 0.000 1.229 160 H CB -0.515 29.258 29.762 0.018 0.000 1.353 160 H HN 0.095 nan 8.280 nan 0.000 0.488 161 T N -0.115 114.457 114.554 0.030 0.000 2.699 161 T HA -0.258 4.095 4.350 0.006 0.000 0.268 161 T C 1.975 176.598 174.700 -0.130 0.000 1.036 161 T CA 1.676 63.738 62.100 -0.062 0.000 1.147 161 T CB -0.389 68.370 68.868 -0.182 0.000 0.862 161 T HN 0.357 nan 8.240 nan 0.000 0.446 162 Q N 1.211 120.916 119.800 -0.159 0.000 2.050 162 Q HA 0.003 4.346 4.340 0.006 0.000 0.202 162 Q C 2.394 178.328 176.000 -0.110 0.000 0.980 162 Q CA 1.876 57.600 55.803 -0.131 0.000 0.840 162 Q CB -0.752 27.910 28.738 -0.127 0.000 0.898 162 Q HN 0.512 nan 8.270 nan 0.000 0.424 163 A N -0.006 122.739 122.820 -0.125 0.000 1.940 163 A HA -0.103 4.221 4.320 0.006 0.000 0.219 163 A C 2.170 179.714 177.584 -0.067 0.000 1.176 163 A CA 1.933 53.898 52.037 -0.120 0.000 0.631 163 A CB -0.971 17.920 19.000 -0.183 0.000 0.814 163 A HN 0.515 nan 8.150 nan 0.000 0.446 164 A N -0.793 121.965 122.820 -0.104 0.000 2.132 164 A HA 0.291 4.614 4.320 0.006 0.000 0.213 164 A C 1.966 179.587 177.584 0.061 0.000 1.154 164 A CA 0.592 52.629 52.037 -0.000 0.000 0.753 164 A CB -0.402 18.523 19.000 -0.124 0.000 0.826 164 A HN 0.443 nan 8.150 nan 0.000 0.469 165 L N -0.109 121.099 121.223 -0.026 0.000 2.043 165 L HA -0.140 4.203 4.340 0.006 0.000 0.212 165 L C -0.561 176.251 176.870 -0.097 0.000 1.075 165 L CA 1.503 56.319 54.840 -0.040 0.000 0.752 165 L CB -1.576 40.448 42.059 -0.059 0.000 0.891 165 L HN 0.252 nan 8.230 nan 0.000 0.432 166 P HA -0.154 nan 4.420 nan 0.000 0.228 166 P C 0.661 177.649 177.300 -0.521 0.000 1.151 166 P CA 1.299 64.153 63.100 -0.410 0.000 0.770 166 P CB -0.067 31.276 31.700 -0.595 0.000 0.786 167 Y N -1.723 118.550 120.300 -0.046 0.000 2.457 167 Y HA 0.195 4.748 4.550 0.006 0.000 0.263 167 Y C 2.047 177.958 175.900 0.018 0.000 1.164 167 Y CA -0.131 57.953 58.100 -0.027 0.000 1.274 167 Y CB -0.820 37.598 38.460 -0.070 0.000 1.097 167 Y HN -0.155 nan 8.280 nan 0.000 0.523 168 L N -0.309 120.973 121.223 0.097 0.000 2.079 168 L HA -0.236 4.107 4.340 0.006 0.000 0.210 168 L C 2.341 179.268 176.870 0.095 0.000 1.081 168 L CA 1.283 56.185 54.840 0.103 0.000 0.752 168 L CB -0.232 41.868 42.059 0.068 0.000 0.896 168 L HN 0.053 nan 8.230 nan 0.000 0.433 169 K N -0.354 120.082 120.400 0.060 0.000 2.148 169 K HA -0.089 4.235 4.320 0.006 0.000 0.204 169 K C 1.882 178.532 176.600 0.082 0.000 1.050 169 K CA 1.752 58.073 56.287 0.056 0.000 0.942 169 K CB -0.340 32.174 32.500 0.023 0.000 0.724 169 K HN 0.459 nan 8.250 nan 0.000 0.446 170 T N -3.162 111.458 114.554 0.111 0.000 3.040 170 T HA 0.271 4.625 4.350 0.006 0.000 0.266 170 T C 0.147 174.948 174.700 0.168 0.000 1.005 170 T CA -0.448 61.730 62.100 0.131 0.000 0.906 170 T CB 0.371 69.318 68.868 0.131 0.000 1.082 170 T HN -0.226 nan 8.240 nan 0.000 0.531 171 V N 1.277 121.305 119.914 0.191 0.000 2.623 171 V HA 0.504 4.627 4.120 0.006 0.000 0.304 171 V C -0.651 175.587 176.094 0.241 0.000 1.054 171 V CA -1.270 61.168 62.300 0.230 0.000 0.882 171 V CB 2.214 34.199 31.823 0.270 0.000 1.002 171 V HN 0.281 nan 8.190 nan 0.000 0.424 172 K N 2.823 123.365 120.400 0.236 0.000 2.130 172 K HA 0.851 5.174 4.320 0.006 0.000 0.268 172 K C -0.498 176.272 176.600 0.282 0.000 0.983 172 K CA -0.309 56.109 56.287 0.219 0.000 0.893 172 K CB 1.683 34.287 32.500 0.172 0.000 1.066 172 K HN 0.915 nan 8.250 nan 0.000 0.450 173 A N 3.813 126.777 122.820 0.239 0.000 2.414 173 A HA 0.545 4.869 4.320 0.006 0.000 0.306 173 A C -1.412 176.188 177.584 0.028 0.000 1.054 173 A CA -0.752 51.367 52.037 0.137 0.000 0.724 173 A CB 1.395 20.610 19.000 0.358 0.000 1.267 173 A HN 0.734 nan 8.150 nan 0.000 0.418 174 K N 1.212 121.552 120.400 -0.100 0.000 2.498 174 K HA 0.673 4.997 4.320 0.006 0.000 0.254 174 K C -2.185 174.307 176.600 -0.181 0.000 0.933 174 K CA -0.645 55.601 56.287 -0.068 0.000 0.806 174 K CB 1.985 34.523 32.500 0.063 0.000 1.301 174 K HN 0.590 nan 8.250 nan 0.000 0.432 175 L N 3.844 124.903 121.223 -0.274 0.000 2.362 175 L HA 0.526 4.870 4.340 0.006 0.000 0.275 175 L C -1.949 174.681 176.870 -0.399 0.000 0.998 175 L CA -0.302 54.407 54.840 -0.219 0.000 0.820 175 L CB 1.233 43.209 42.059 -0.138 0.000 1.270 175 L HN 0.596 nan 8.230 nan 0.000 0.415 176 Y N 3.264 123.558 120.300 -0.010 0.000 2.376 176 Y HA 0.483 5.037 4.550 0.006 0.000 0.340 176 Y C -0.195 175.680 175.900 -0.042 0.000 0.965 176 Y CA -0.685 57.431 58.100 0.027 0.000 1.078 176 Y CB 1.582 40.132 38.460 0.150 0.000 1.193 176 Y HN 0.457 nan 8.280 nan 0.000 0.452 177 H N 1.671 120.923 119.070 0.303 0.000 2.782 177 H HA 0.135 4.694 4.556 0.006 0.000 0.285 177 H C 0.218 175.585 175.328 0.066 0.000 1.093 177 H CA 0.041 56.172 56.048 0.138 0.000 1.410 177 H CB 1.907 31.740 29.762 0.118 0.000 1.439 177 H HN 0.695 nan 8.280 nan 0.000 0.469 178 S N 2.372 118.080 115.700 0.013 0.000 2.520 178 S HA 0.007 4.481 4.470 0.006 0.000 0.219 178 S C 0.453 175.049 174.600 -0.006 0.000 1.028 178 S CA -0.258 57.968 58.200 0.044 0.000 0.921 178 S CB 0.356 63.574 63.200 0.031 0.000 0.844 178 S HN 0.595 nan 8.310 nan 0.000 0.495 179 T N 2.041 116.536 114.554 -0.099 0.000 2.867 179 T HA 0.352 4.706 4.350 0.006 0.000 0.290 179 T C 1.355 176.033 174.700 -0.037 0.000 1.025 179 T CA 1.172 63.217 62.100 -0.092 0.000 1.146 179 T CB 0.176 68.942 68.868 -0.169 0.000 1.024 179 T HN 0.753 nan 8.240 nan 0.000 0.519 180 G N 2.302 111.086 108.800 -0.026 0.000 2.284 180 G HA2 -0.266 3.697 3.960 0.006 0.000 0.247 180 G HA3 -0.266 3.697 3.960 0.006 0.000 0.247 180 G C 0.796 175.709 174.900 0.021 0.000 1.012 180 G CA 0.318 45.412 45.100 -0.010 0.000 0.618 180 G HN 0.664 nan 8.290 nan 0.000 0.521 181 L N 0.811 122.065 121.223 0.052 0.000 2.529 181 L HA 0.379 4.722 4.340 0.006 0.000 0.223 181 L C 0.935 177.871 176.870 0.110 0.000 1.113 181 L CA 0.851 55.748 54.840 0.095 0.000 0.861 181 L CB -0.168 41.986 42.059 0.158 0.000 1.012 181 L HN 0.595 nan 8.230 nan 0.000 0.461 182 D N -3.980 116.455 120.400 0.059 0.000 3.010 182 D HA 0.028 4.671 4.640 0.006 0.000 0.353 182 D C -0.547 175.761 176.300 0.014 0.000 1.415 182 D CA -0.633 53.387 54.000 0.033 0.000 0.864 182 D CB 0.014 40.823 40.800 0.015 0.000 1.445 182 D HN -0.328 nan 8.370 nan 0.000 0.516 183 D N -0.591 119.812 120.400 0.005 0.000 2.323 183 D HA 0.232 4.876 4.640 0.006 0.000 0.239 183 D C 0.361 176.671 176.300 0.016 0.000 1.129 183 D CA 0.421 54.426 54.000 0.008 0.000 0.865 183 D CB 0.095 40.898 40.800 0.004 0.000 0.913 183 D HN 0.396 nan 8.370 nan 0.000 0.517 184 V N -3.599 116.322 119.914 0.012 0.000 3.102 184 V HA 0.433 4.557 4.120 0.006 0.000 0.312 184 V C 0.305 176.396 176.094 -0.005 0.000 1.135 184 V CA -0.805 61.510 62.300 0.025 0.000 1.022 184 V CB 2.743 34.580 31.823 0.023 0.000 1.056 184 V HN -0.324 nan 8.190 nan 0.000 0.436 185 D N 0.341 120.739 120.400 -0.004 0.000 2.262 185 D HA 0.247 4.890 4.640 0.006 0.000 0.212 185 D C -0.219 175.740 176.300 -0.568 0.000 0.964 185 D CA 1.582 55.441 54.000 -0.236 0.000 0.875 185 D CB 0.444 41.186 40.800 -0.096 0.000 0.996 185 D HN 0.519 nan 8.370 nan 0.000 0.497 186 F N -0.006 119.999 119.950 0.092 0.000 2.588 186 F HA 0.468 4.997 4.527 0.004 0.000 0.310 186 F C -0.267 175.540 175.800 0.011 0.000 1.082 186 F CA -1.006 57.023 58.000 0.049 0.000 0.929 186 F CB 1.947 40.956 39.000 0.015 0.000 1.254 186 F HN -0.381 nan 8.300 nan 0.000 0.455 187 I N 1.740 122.436 120.570 0.210 0.000 2.362 187 I HA 0.404 4.577 4.170 0.006 0.000 0.289 187 I C -0.419 175.763 176.117 0.108 0.000 0.994 187 I CA -0.617 60.716 61.300 0.055 0.000 1.158 187 I CB 1.941 39.894 38.000 -0.079 0.000 1.315 187 I HN 0.633 nan 8.210 nan 0.000 0.451 188 T N 2.594 117.152 114.554 0.008 0.000 2.829 188 T HA 0.548 4.901 4.350 0.006 0.000 0.282 188 T C -0.923 173.659 174.700 -0.196 0.000 0.990 188 T CA -0.693 61.371 62.100 -0.059 0.000 1.028 188 T CB 1.565 70.514 68.868 0.136 0.000 0.951 188 T HN 0.458 nan 8.240 nan 0.000 0.460 189 Y N 2.537 122.487 120.300 -0.582 0.000 2.442 189 Y HA 0.673 5.227 4.550 0.006 0.000 0.344 189 Y C -2.204 173.262 175.900 -0.723 0.000 0.976 189 Y CA -1.932 55.917 58.100 -0.419 0.000 1.040 189 Y CB 1.536 40.029 38.460 0.055 0.000 1.228 189 Y HN 0.746 nan 8.280 nan 0.000 0.451 190 F N 2.786 122.375 119.950 -0.600 0.000 2.601 190 F HA 0.556 5.086 4.527 0.005 0.000 0.309 190 F C -0.788 174.656 175.800 -0.593 0.000 1.089 190 F CA -0.955 56.781 58.000 -0.440 0.000 0.940 190 F CB 2.333 41.213 39.000 -0.200 0.000 1.273 190 F HN 0.389 nan 8.300 nan 0.000 0.450 191 E N 0.460 120.598 120.200 -0.104 0.000 2.248 191 E HA 0.651 5.004 4.350 0.006 0.000 0.267 191 E C -1.119 175.528 176.600 0.078 0.000 0.877 191 E CA -0.923 55.458 56.400 -0.031 0.000 0.759 191 E CB 2.733 32.462 29.700 0.049 0.000 1.182 191 E HN 0.556 nan 8.360 nan 0.000 0.418 192 T N 0.844 115.459 114.554 0.101 0.000 2.942 192 T HA 0.111 4.465 4.350 0.006 0.000 0.327 192 T C -0.307 174.522 174.700 0.215 0.000 1.360 192 T CA -0.552 61.637 62.100 0.149 0.000 1.055 192 T CB 1.314 70.269 68.868 0.145 0.000 1.261 192 T HN 0.369 nan 8.240 nan 0.000 0.485 193 E N 2.064 122.375 120.200 0.186 0.000 2.371 193 E HA 0.130 4.484 4.350 0.006 0.000 0.194 193 E C 0.451 177.219 176.600 0.282 0.000 1.012 193 E CA 0.417 56.941 56.400 0.207 0.000 0.860 193 E CB 0.332 30.103 29.700 0.118 0.000 0.811 193 E HN 0.383 nan 8.360 nan 0.000 0.502 194 R N 0.693 121.317 120.500 0.205 0.000 2.412 194 R HA 0.323 4.667 4.340 0.006 0.000 0.304 194 R C 1.066 177.413 176.300 0.079 0.000 1.066 194 R CA -0.147 56.036 56.100 0.139 0.000 0.923 194 R CB 0.895 31.263 30.300 0.113 0.000 1.156 194 R HN -0.037 nan 8.270 nan 0.000 0.513 195 L N 1.445 122.635 121.223 -0.055 0.000 2.191 195 L HA -0.160 4.184 4.340 0.006 0.000 0.212 195 L C 2.107 178.990 176.870 0.022 0.000 1.103 195 L CA 1.376 56.150 54.840 -0.110 0.000 0.769 195 L CB -0.060 41.777 42.059 -0.371 0.000 0.908 195 L HN 0.701 nan 8.230 nan 0.000 0.438 196 E N 0.059 120.271 120.200 0.020 0.000 2.110 196 E HA -0.233 4.121 4.350 0.006 0.000 0.193 196 E C 1.603 178.262 176.600 0.099 0.000 0.988 196 E CA 1.209 57.648 56.400 0.065 0.000 0.804 196 E CB 0.160 29.887 29.700 0.045 0.000 0.745 196 E HN 0.461 nan 8.360 nan 0.000 0.458 197 D N 0.078 120.537 120.400 0.097 0.000 2.104 197 D HA -0.193 4.450 4.640 0.006 0.000 0.194 197 D C 1.686 177.965 176.300 -0.035 0.000 0.994 197 D CA 0.892 54.955 54.000 0.105 0.000 0.830 197 D CB -0.443 40.461 40.800 0.173 0.000 0.959 197 D HN 0.192 nan 8.370 nan 0.000 0.452 198 F N 0.939 120.818 119.950 -0.118 0.000 2.216 198 F HA -0.207 4.324 4.527 0.007 0.000 0.300 198 F C 2.375 178.025 175.800 -0.251 0.000 1.085 198 F CA 1.599 59.463 58.000 -0.226 0.000 1.326 198 F CB -0.243 38.649 39.000 -0.179 0.000 1.027 198 F HN 0.035 nan 8.300 nan 0.000 0.497 199 H N 0.041 119.004 119.070 -0.178 0.000 2.326 199 H HA -0.108 4.451 4.556 0.006 0.000 0.301 199 H C 2.034 177.155 175.328 -0.345 0.000 1.081 199 H CA 2.258 58.170 56.048 -0.227 0.000 1.334 199 H CB -0.563 29.142 29.762 -0.095 0.000 1.385 199 H HN 0.116 nan 8.280 nan 0.000 0.504 200 N N 0.428 118.863 118.700 -0.442 0.000 2.166 200 N HA -0.134 4.610 4.740 0.006 0.000 0.186 200 N C 2.047 177.067 175.510 -0.816 0.000 1.019 200 N CA 1.128 53.873 53.050 -0.509 0.000 0.856 200 N CB -0.510 37.879 38.487 -0.164 0.000 0.993 200 N HN 0.381 nan 8.380 nan 0.000 0.426 201 L N 0.918 121.423 121.223 -1.197 0.000 2.012 201 L HA -0.095 4.248 4.340 0.006 0.000 0.210 201 L C 1.939 178.237 176.870 -0.954 0.000 1.073 201 L CA 1.457 55.427 54.840 -1.450 0.000 0.748 201 L CB -0.673 40.634 42.059 -1.253 0.000 0.891 201 L HN -0.084 nan 8.230 nan 0.000 0.431 202 V N -0.130 119.236 119.914 -0.912 0.000 2.427 202 V HA -0.214 3.909 4.120 0.006 0.000 0.248 202 V C 2.783 178.493 176.094 -0.641 0.000 1.051 202 V CA 1.723 63.593 62.300 -0.716 0.000 1.048 202 V CB -0.795 30.704 31.823 -0.540 0.000 0.666 202 V HN 0.514 nan 8.190 nan 0.000 0.456 203 R N 1.507 121.642 120.500 -0.608 0.000 2.073 203 R HA -0.109 4.234 4.340 0.006 0.000 0.234 203 R C 2.191 178.228 176.300 -0.439 0.000 1.134 203 R CA 2.059 57.866 56.100 -0.488 0.000 0.952 203 R CB -1.124 28.884 30.300 -0.487 0.000 0.850 203 R HN 0.403 nan 8.270 nan 0.000 0.433 204 A N 0.572 123.132 122.820 -0.434 0.000 1.917 204 A HA -0.141 4.183 4.320 0.006 0.000 0.219 204 A C 2.310 179.642 177.584 -0.420 0.000 1.182 204 A CA 1.758 53.601 52.037 -0.324 0.000 0.633 204 A CB -0.702 18.186 19.000 -0.186 0.000 0.819 204 A HN 0.390 nan 8.150 nan 0.000 0.448 205 L N -1.071 119.769 121.223 -0.639 0.000 2.291 205 L HA -0.162 4.182 4.340 0.006 0.000 0.214 205 L C 2.597 178.817 176.870 -1.083 0.000 1.120 205 L CA 0.916 55.217 54.840 -0.898 0.000 0.799 205 L CB -0.437 40.873 42.059 -1.249 0.000 0.925 205 L HN 0.507 nan 8.230 nan 0.000 0.446 206 Q N -0.500 118.781 119.800 -0.865 0.000 2.437 206 Q HA -0.186 4.157 4.340 0.006 0.000 0.210 206 Q C 1.999 177.835 176.000 -0.273 0.000 0.972 206 Q CA 0.805 56.300 55.803 -0.513 0.000 0.903 206 Q CB 0.058 28.601 28.738 -0.325 0.000 0.967 206 Q HN 0.579 nan 8.270 nan 0.000 0.486 207 Q N 0.199 119.836 119.800 -0.272 0.000 2.187 207 Q HA -0.020 4.324 4.340 0.006 0.000 0.199 207 Q C 0.913 176.844 176.000 -0.114 0.000 0.957 207 Q CA 0.592 56.297 55.803 -0.164 0.000 0.857 207 Q CB 0.170 28.818 28.738 -0.150 0.000 0.929 207 Q HN 0.288 nan 8.270 nan 0.000 0.453 208 V N -0.469 119.369 119.914 -0.126 0.000 2.811 208 V HA 0.032 4.156 4.120 0.006 0.000 0.302 208 V C 0.989 177.106 176.094 0.037 0.000 1.063 208 V CA -0.284 61.996 62.300 -0.033 0.000 1.088 208 V CB 1.112 32.929 31.823 -0.009 0.000 0.982 208 V HN 0.113 nan 8.190 nan 0.000 0.485 209 K N 1.535 121.968 120.400 0.056 0.000 2.032 209 K HA -0.177 4.147 4.320 0.006 0.000 0.209 209 K C 2.105 178.793 176.600 0.146 0.000 1.048 209 K CA 1.879 58.212 56.287 0.077 0.000 0.927 209 K CB -0.211 32.346 32.500 0.095 0.000 0.712 209 K HN 0.948 nan 8.250 nan 0.000 0.441 210 E N 0.787 121.115 120.200 0.213 0.000 2.219 210 E HA -0.222 4.132 4.350 0.006 0.000 0.198 210 E C 1.592 178.249 176.600 0.094 0.000 0.998 210 E CA 1.220 57.767 56.400 0.244 0.000 0.818 210 E CB -0.137 29.656 29.700 0.155 0.000 0.741 210 E HN 0.249 nan 8.360 nan 0.000 0.477 211 F N 1.656 121.559 119.950 -0.079 0.000 2.604 211 F HA -0.028 4.502 4.527 0.005 0.000 0.298 211 F C 2.424 178.100 175.800 -0.207 0.000 1.131 211 F CA 1.183 59.081 58.000 -0.169 0.000 1.457 211 F CB 0.029 38.915 39.000 -0.189 0.000 1.095 211 F HN 0.083 nan 8.300 nan 0.000 0.574 212 R N -1.099 119.361 120.500 -0.066 0.000 2.317 212 R HA -0.008 4.335 4.340 0.006 0.000 0.208 212 R C 0.702 176.845 176.300 -0.262 0.000 0.914 212 R CA 0.624 56.620 56.100 -0.173 0.000 1.060 212 R CB -0.770 29.428 30.300 -0.171 0.000 1.015 212 R HN 0.288 nan 8.270 nan 0.000 0.498 213 H N 0.889 119.875 119.070 -0.140 0.000 2.536 213 H HA 0.179 4.739 4.556 0.006 0.000 0.276 213 H C -0.404 174.781 175.328 -0.237 0.000 1.019 213 H CA -0.016 55.945 56.048 -0.145 0.000 1.159 213 H CB 0.256 29.959 29.762 -0.098 0.000 1.373 213 H HN 0.171 nan 8.280 nan 0.000 0.584 214 N N 1.322 119.906 118.700 -0.192 0.000 2.719 214 N HA 0.024 4.768 4.740 0.006 0.000 0.243 214 N C 1.493 176.962 175.510 -0.069 0.000 1.104 214 N CA -0.037 52.907 53.050 -0.178 0.000 0.981 214 N CB 0.689 38.985 38.487 -0.319 0.000 1.290 214 N HN 0.296 nan 8.380 nan 0.000 0.513 215 R N 1.304 121.796 120.500 -0.013 0.000 2.139 215 R HA -0.081 4.262 4.340 0.006 0.000 0.243 215 R C 0.369 176.688 176.300 0.031 0.000 1.145 215 R CA 1.354 57.465 56.100 0.018 0.000 0.976 215 R CB 0.324 30.655 30.300 0.052 0.000 0.866 215 R HN 0.398 nan 8.270 nan 0.000 0.449 216 R N -0.733 119.804 120.500 0.062 0.000 2.673 216 R HA 0.239 4.583 4.340 0.006 0.000 0.281 216 R C -2.084 174.331 176.300 0.191 0.000 0.991 216 R CA -0.599 55.557 56.100 0.093 0.000 0.896 216 R CB 1.231 31.564 30.300 0.054 0.000 1.201 216 R HN 0.033 nan 8.270 nan 0.000 0.457 217 F N 4.419 124.400 119.950 0.051 0.000 2.831 217 F HA 0.469 5.000 4.527 0.008 0.000 0.346 217 F C 0.121 176.001 175.800 0.133 0.000 1.224 217 F CA 0.878 58.903 58.000 0.041 0.000 1.048 217 F CB 1.491 40.475 39.000 -0.027 0.000 1.339 217 F HN 0.924 nan 8.300 nan 0.000 0.514 218 G N 4.287 112.925 108.800 -0.269 0.000 2.498 218 G HA2 -0.178 3.786 3.960 0.006 0.000 0.251 218 G HA3 -0.178 3.786 3.960 0.006 0.000 0.251 218 G C -0.284 174.626 174.900 0.017 0.000 1.170 218 G CA 0.003 44.982 45.100 -0.202 0.000 0.944 218 G HN 1.389 nan 8.290 nan 0.000 0.567 219 H N 0.072 119.108 119.070 -0.058 0.000 2.680 219 H HA -0.119 4.441 4.556 0.007 0.000 0.328 219 H C -1.945 173.352 175.328 -0.051 0.000 1.139 219 H CA 1.313 57.341 56.048 -0.033 0.000 1.124 219 H CB -1.824 27.931 29.762 -0.012 0.000 1.584 219 H HN 0.717 nan 8.280 nan 0.000 0.410 220 P HA 0.286 nan 4.420 nan 0.000 0.285 220 P C -0.162 177.060 177.300 -0.130 0.000 1.280 220 P CA -0.520 62.526 63.100 -0.089 0.000 0.862 220 P CB 1.448 33.111 31.700 -0.061 0.000 1.153 221 T N 1.558 116.024 114.554 -0.148 0.000 2.733 221 T HA 0.417 4.771 4.350 0.006 0.000 0.294 221 T C 0.150 174.794 174.700 -0.093 0.000 0.956 221 T CA -0.312 61.709 62.100 -0.132 0.000 0.987 221 T CB -0.085 68.715 68.868 -0.113 0.000 0.920 221 T HN 0.174 nan 8.240 nan 0.000 0.470 222 L N 4.384 125.551 121.223 -0.094 0.000 2.264 222 L HA 0.585 4.929 4.340 0.006 0.000 0.289 222 L C -0.499 176.331 176.870 -0.068 0.000 1.044 222 L CA -0.954 53.843 54.840 -0.072 0.000 0.807 222 L CB 1.108 43.119 42.059 -0.080 0.000 1.192 222 L HN 0.378 nan 8.230 nan 0.000 0.425 223 L N 3.146 124.345 121.223 -0.039 0.000 2.346 223 L HA 0.975 5.319 4.340 0.006 0.000 0.276 223 L C -0.108 176.785 176.870 0.038 0.000 1.006 223 L CA 0.232 55.057 54.840 -0.024 0.000 0.817 223 L CB 1.792 43.831 42.059 -0.034 0.000 1.272 223 L HN 0.589 nan 8.230 nan 0.000 0.421 224 G N 1.322 110.178 108.800 0.093 0.000 2.606 224 G HA2 0.573 4.537 3.960 0.006 0.000 0.300 224 G HA3 0.573 4.537 3.960 0.006 0.000 0.300 224 G C -1.499 173.534 174.900 0.222 0.000 1.360 224 G CA -0.057 45.138 45.100 0.158 0.000 0.783 224 G HN 0.677 nan 8.290 nan 0.000 0.484 225 T N -1.664 113.001 114.554 0.184 0.000 2.807 225 T HA 0.635 4.989 4.350 0.006 0.000 0.279 225 T C 0.006 174.781 174.700 0.125 0.000 0.993 225 T CA -0.518 61.635 62.100 0.089 0.000 0.970 225 T CB 1.717 70.562 68.868 -0.038 0.000 0.950 225 T HN 0.631 nan 8.240 nan 0.000 0.441 226 M N 3.455 123.120 119.600 0.108 0.000 2.185 226 M HA 0.496 4.980 4.480 0.006 0.000 0.357 226 M C -0.313 175.936 176.300 -0.085 0.000 1.260 226 M CA 0.099 55.389 55.300 -0.016 0.000 1.124 226 M CB 0.594 33.220 32.600 0.043 0.000 1.600 226 M HN 0.931 nan 8.290 nan 0.000 0.467 227 S N 5.515 121.130 115.700 -0.143 0.000 2.565 227 S HA 0.694 5.168 4.470 0.006 0.000 0.269 227 S C -2.915 171.634 174.600 -0.083 0.000 1.153 227 S CA -1.118 57.034 58.200 -0.080 0.000 0.835 227 S CB 1.868 65.046 63.200 -0.038 0.000 1.122 227 S HN 0.498 nan 8.310 nan 0.000 0.462 228 P HA 0.120 nan 4.420 nan 0.000 0.267 228 P C 0.820 178.125 177.300 0.008 0.000 1.200 228 P CA -0.381 62.707 63.100 -0.020 0.000 0.772 228 P CB 0.368 32.065 31.700 -0.005 0.000 0.855 229 L N 3.814 125.056 121.223 0.031 0.000 2.012 229 L HA -0.212 4.131 4.340 0.006 0.000 0.210 229 L C 1.662 178.581 176.870 0.080 0.000 1.073 229 L CA 2.254 57.143 54.840 0.081 0.000 0.748 229 L CB -1.392 40.736 42.059 0.116 0.000 0.891 229 L HN 0.429 nan 8.230 nan 0.000 0.431 230 D N -1.027 119.411 120.400 0.064 0.000 2.133 230 D HA -0.270 4.373 4.640 0.006 0.000 0.195 230 D C 1.770 178.108 176.300 0.063 0.000 0.997 230 D CA 1.873 55.912 54.000 0.066 0.000 0.840 230 D CB -0.645 40.186 40.800 0.052 0.000 0.947 230 D HN 0.574 nan 8.370 nan 0.000 0.452 231 E N 0.036 120.264 120.200 0.048 0.000 2.077 231 E HA -0.076 4.277 4.350 0.006 0.000 0.193 231 E C 2.447 179.081 176.600 0.056 0.000 0.989 231 E CA 0.671 57.097 56.400 0.043 0.000 0.800 231 E CB -0.097 29.618 29.700 0.025 0.000 0.746 231 E HN 0.373 nan 8.360 nan 0.000 0.452 232 I N 0.959 121.565 120.570 0.061 0.000 2.142 232 I HA -0.294 3.879 4.170 0.006 0.000 0.240 232 I C 2.367 178.556 176.117 0.119 0.000 1.078 232 I CA 1.078 62.425 61.300 0.078 0.000 1.343 232 I CB -0.197 37.847 38.000 0.073 0.000 1.046 232 I HN 0.119 nan 8.210 nan 0.000 0.405 233 L N 0.188 121.484 121.223 0.123 0.000 2.046 233 L HA -0.229 4.115 4.340 0.006 0.000 0.208 233 L C 2.592 179.566 176.870 0.174 0.000 1.077 233 L CA 1.310 56.241 54.840 0.152 0.000 0.747 233 L CB -0.672 41.466 42.059 0.131 0.000 0.896 233 L HN 0.258 nan 8.230 nan 0.000 0.432 234 E N 1.061 121.338 120.200 0.128 0.000 2.097 234 E HA -0.260 4.094 4.350 0.006 0.000 0.196 234 E C 2.041 178.715 176.600 0.123 0.000 1.000 234 E CA 1.650 58.118 56.400 0.115 0.000 0.804 234 E CB -0.026 29.722 29.700 0.080 0.000 0.740 234 E HN 0.247 nan 8.360 nan 0.000 0.454 235 K N -1.087 119.377 120.400 0.107 0.000 2.103 235 K HA -0.123 4.201 4.320 0.006 0.000 0.207 235 K C 1.685 178.341 176.600 0.094 0.000 1.048 235 K CA 1.275 57.606 56.287 0.074 0.000 0.930 235 K CB -0.271 32.244 32.500 0.025 0.000 0.716 235 K HN 0.149 nan 8.250 nan 0.000 0.444 236 F N 0.022 120.035 119.950 0.104 0.000 2.780 236 F HA 0.089 4.620 4.527 0.006 0.000 0.299 236 F C 1.497 177.365 175.800 0.114 0.000 1.146 236 F CA 0.008 58.066 58.000 0.097 0.000 1.428 236 F CB 0.200 39.211 39.000 0.018 0.000 1.115 236 F HN -0.084 nan 8.300 nan 0.000 0.583 237 A N -0.684 122.309 122.820 0.289 0.000 2.415 237 A HA 0.196 4.520 4.320 0.006 0.000 0.248 237 A C 1.011 178.662 177.584 0.112 0.000 1.299 237 A CA -0.242 51.894 52.037 0.165 0.000 0.899 237 A CB -0.333 18.755 19.000 0.146 0.000 0.997 237 A HN 0.082 nan 8.150 nan 0.000 0.506 238 Q N 0.000 119.904 119.800 0.174 0.000 2.315 238 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 238 Q CA 0.000 55.906 55.803 0.171 0.000 1.022 238 Q CB 0.000 28.844 28.738 0.177 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481