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 3dsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHGRLKXXXX XXXXXXXRLE REQKLKLYQS ATQAVFQKRQ AGELDESVLE DATA SEQUENCE LTSQILGANP DFATLWNCRR EVLQHLETEK SPEESAALVK AELGFLESCL DATA SEQUENCE RVNPKSYGTW HHRCWLLSRL PEPNWARELE LCARFLEADE RNFHCWDYRR DATA SEQUENCE FVAAQAAVAP AEELAFTDSL ITRNFSNYSS WHYRSCLLPQ LHPQPXXXXX DATA SEQUENCE XRLPENVLLK ELELVQNAFF TDPNDQSAWF YHRWLLGAGS GRCELSVEKS DATA SEQUENCE TVLQSELESC KELQELEPEN KWCLLTIILL MRALDPLLYE KETLQYFSTL DATA SEQUENCE KAVDPMRAAY LDDLRSKFLL ENSVLKMEYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 H N -1.297 117.789 119.070 0.026 0.000 2.731 2 H HA 0.596 5.002 4.556 -0.250 0.000 0.368 2 H C 0.762 176.104 175.328 0.023 0.000 1.168 2 H CA 0.591 56.655 56.048 0.027 0.000 1.181 2 H CB 1.705 31.489 29.762 0.037 0.000 1.743 2 H HN 0.978 nan 8.280 nan 0.000 0.547 3 G N 1.562 110.449 108.800 0.144 0.000 2.283 3 G HA2 -0.325 3.485 3.960 -0.250 0.000 0.280 3 G HA3 -0.325 3.485 3.960 -0.250 0.000 0.280 3 G C -0.304 174.628 174.900 0.052 0.000 1.029 3 G CA -0.030 45.122 45.100 0.087 0.000 0.840 3 G HN 0.537 nan 8.290 nan 0.000 0.505 4 R N -0.311 120.209 120.500 0.034 0.000 2.233 4 R HA 0.367 4.557 4.340 -0.250 0.000 0.334 4 R C 0.003 176.309 176.300 0.010 0.000 1.037 4 R CA -0.995 55.114 56.100 0.016 0.000 0.920 4 R CB 1.196 31.498 30.300 0.004 0.000 1.137 4 R HN 0.148 nan 8.270 nan 0.000 0.492 5 L N 3.459 124.690 121.223 0.013 0.000 2.380 5 L HA 0.194 4.384 4.340 -0.250 0.000 0.273 5 L C 0.560 177.433 176.870 0.005 0.000 1.138 5 L CA 0.483 55.329 54.840 0.011 0.000 0.832 5 L CB 0.618 42.685 42.059 0.013 0.000 1.124 5 L HN 0.493 nan 8.230 nan 0.000 0.454 19 L N 1.075 122.294 121.223 -0.006 0.000 2.046 19 L HA 0.312 4.501 4.340 -0.250 0.000 0.208 19 L C 2.709 179.576 176.870 -0.004 0.000 1.077 19 L CA 3.659 58.496 54.840 -0.005 0.000 0.747 19 L CB -1.929 40.128 42.059 -0.003 0.000 0.896 19 L HN 1.017 nan 8.230 nan 0.000 0.432 20 E N -0.515 119.682 120.200 -0.004 0.000 2.204 20 E HA -0.206 3.994 4.350 -0.250 0.000 0.194 20 E C 2.351 178.948 176.600 -0.005 0.000 0.989 20 E CA 1.046 57.444 56.400 -0.003 0.000 0.824 20 E CB -0.657 29.042 29.700 -0.003 0.000 0.756 20 E HN 0.798 nan 8.360 nan 0.000 0.477 21 R N -0.450 120.044 120.500 -0.010 0.000 2.092 21 R HA -0.082 4.107 4.340 -0.250 0.000 0.231 21 R C 2.742 179.031 176.300 -0.018 0.000 1.119 21 R CA 1.802 57.891 56.100 -0.018 0.000 0.970 21 R CB -0.162 30.124 30.300 -0.023 0.000 0.864 21 R HN 0.520 nan 8.270 nan 0.000 0.440 22 E N 0.065 120.258 120.200 -0.012 0.000 2.274 22 E HA -0.164 4.036 4.350 -0.250 0.000 0.194 22 E C 1.733 178.334 176.600 0.001 0.000 0.996 22 E CA 1.070 57.466 56.400 -0.007 0.000 0.840 22 E CB -0.230 29.467 29.700 -0.005 0.000 0.772 22 E HN 0.331 nan 8.360 nan 0.000 0.491 23 Q N -0.301 119.500 119.800 0.003 0.000 2.165 23 Q HA 0.094 4.283 4.340 -0.250 0.000 0.197 23 Q C 2.191 178.202 176.000 0.017 0.000 0.952 23 Q CA 0.979 56.788 55.803 0.009 0.000 0.848 23 Q CB 0.354 29.096 28.738 0.006 0.000 0.931 23 Q HN 0.319 nan 8.270 nan 0.000 0.470 24 K N 0.290 120.698 120.400 0.014 0.000 2.063 24 K HA -0.146 4.023 4.320 -0.250 0.000 0.208 24 K C 1.854 178.484 176.600 0.049 0.000 1.048 24 K CA 0.838 57.141 56.287 0.027 0.000 0.928 24 K CB -0.462 32.044 32.500 0.010 0.000 0.713 24 K HN 0.196 nan 8.250 nan 0.000 0.442 25 L N 1.998 123.232 121.223 0.017 0.000 2.046 25 L HA -0.144 4.046 4.340 -0.250 0.000 0.208 25 L C 1.769 178.692 176.870 0.089 0.000 1.077 25 L CA 1.867 56.719 54.840 0.020 0.000 0.747 25 L CB -0.496 41.548 42.059 -0.025 0.000 0.896 25 L HN 0.014 nan 8.230 nan 0.000 0.432 26 K N -0.871 119.563 120.400 0.058 0.000 2.217 26 K HA -0.057 4.113 4.320 -0.250 0.000 0.202 26 K C 2.022 178.657 176.600 0.059 0.000 1.051 26 K CA 1.228 57.548 56.287 0.055 0.000 0.952 26 K CB -0.137 32.381 32.500 0.030 0.000 0.736 26 K HN 0.355 nan 8.250 nan 0.000 0.453 27 L N -0.534 120.727 121.223 0.063 0.000 2.044 27 L HA -0.141 4.049 4.340 -0.250 0.000 0.205 27 L C 2.398 179.307 176.870 0.066 0.000 1.075 27 L CA 1.081 55.949 54.840 0.046 0.000 0.747 27 L CB -0.621 41.459 42.059 0.036 0.000 0.903 27 L HN 0.130 nan 8.230 nan 0.000 0.435 28 Y N 1.160 121.448 120.300 -0.018 0.000 2.081 28 Y HA -0.375 4.024 4.550 -0.250 0.000 0.280 28 Y C 2.839 178.732 175.900 -0.011 0.000 1.163 28 Y CA 2.008 60.100 58.100 -0.013 0.000 1.135 28 Y CB -0.200 38.263 38.460 0.005 0.000 0.970 28 Y HN 0.137 nan 8.280 nan 0.000 0.498 29 Q N -0.869 119.077 119.800 0.244 0.000 2.096 29 Q HA -0.231 3.958 4.340 -0.250 0.000 0.204 29 Q C 2.625 178.634 176.000 0.015 0.000 0.982 29 Q CA 1.895 57.782 55.803 0.141 0.000 0.850 29 Q CB -0.324 28.499 28.738 0.143 0.000 0.901 29 Q HN 0.492 nan 8.270 nan 0.000 0.422 30 S N -0.324 115.376 115.700 0.001 0.000 2.368 30 S HA -0.117 4.203 4.470 -0.250 0.000 0.224 30 S C 1.946 176.492 174.600 -0.090 0.000 1.029 30 S CA 1.028 59.209 58.200 -0.032 0.000 0.988 30 S CB -0.177 63.011 63.200 -0.020 0.000 0.838 30 S HN 0.447 nan 8.310 nan 0.000 0.462 31 A N 0.622 123.364 122.820 -0.131 0.000 1.898 31 A HA -0.026 4.144 4.320 -0.250 0.000 0.216 31 A C 2.386 179.780 177.584 -0.316 0.000 1.181 31 A CA 2.198 54.111 52.037 -0.206 0.000 0.620 31 A CB -1.608 17.262 19.000 -0.217 0.000 0.819 31 A HN 0.577 nan 8.150 nan 0.000 0.442 32 T N -0.393 113.934 114.554 -0.379 0.000 2.652 32 T HA -0.220 3.980 4.350 -0.250 0.000 0.267 32 T C 2.076 176.525 174.700 -0.418 0.000 1.039 32 T CA 1.725 63.517 62.100 -0.513 0.000 1.153 32 T CB -0.312 68.336 68.868 -0.367 0.000 0.863 32 T HN 0.590 nan 8.240 nan 0.000 0.428 33 Q N 0.237 119.947 119.800 -0.150 0.000 2.047 33 Q HA -0.245 3.945 4.340 -0.250 0.000 0.211 33 Q C 2.567 178.528 176.000 -0.065 0.000 1.005 33 Q CA 1.999 57.786 55.803 -0.026 0.000 0.866 33 Q CB -0.367 28.368 28.738 -0.003 0.000 0.938 33 Q HN 0.581 nan 8.270 nan 0.000 0.414 34 A N -0.505 122.241 122.820 -0.122 0.000 1.902 34 A HA -0.142 4.028 4.320 -0.250 0.000 0.217 34 A C 2.219 179.713 177.584 -0.150 0.000 1.181 34 A CA 1.515 53.484 52.037 -0.113 0.000 0.623 34 A CB -0.657 18.272 19.000 -0.118 0.000 0.818 34 A HN 0.295 nan 8.150 nan 0.000 0.443 35 V N -0.915 118.833 119.914 -0.277 0.000 2.295 35 V HA -0.236 3.734 4.120 -0.250 0.000 0.246 35 V C 2.348 178.339 176.094 -0.172 0.000 1.049 35 V CA 2.042 64.153 62.300 -0.315 0.000 1.024 35 V CB -0.989 30.514 31.823 -0.532 0.000 0.648 35 V HN 0.540 nan 8.190 nan 0.000 0.447 36 F N 1.092 120.981 119.950 -0.102 0.000 2.134 36 F HA -0.165 4.212 4.527 -0.251 0.000 0.299 36 F C 2.891 178.657 175.800 -0.057 0.000 1.097 36 F CA 1.358 59.316 58.000 -0.071 0.000 1.264 36 F CB -1.542 37.434 39.000 -0.041 0.000 1.001 36 F HN 0.264 nan 8.300 nan 0.000 0.479 37 Q N 0.864 120.738 119.800 0.123 0.000 2.061 37 Q HA -0.247 3.943 4.340 -0.250 0.000 0.204 37 Q C 2.166 178.176 176.000 0.017 0.000 0.984 37 Q CA 2.205 58.038 55.803 0.051 0.000 0.846 37 Q CB -1.232 27.518 28.738 0.021 0.000 0.902 37 Q HN 0.474 nan 8.270 nan 0.000 0.421 38 K N -0.526 119.867 120.400 -0.011 0.000 2.211 38 K HA -0.128 4.042 4.320 -0.250 0.000 0.204 38 K C 2.403 178.987 176.600 -0.028 0.000 1.047 38 K CA 1.215 57.481 56.287 -0.035 0.000 0.935 38 K CB -0.077 32.383 32.500 -0.067 0.000 0.728 38 K HN 0.420 nan 8.250 nan 0.000 0.452 39 R N 0.820 121.322 120.500 0.003 0.000 2.062 39 R HA -0.132 4.058 4.340 -0.250 0.000 0.226 39 R C 2.330 178.633 176.300 0.004 0.000 1.125 39 R CA 1.286 57.391 56.100 0.009 0.000 0.966 39 R CB 0.012 30.354 30.300 0.071 0.000 0.861 39 R HN 0.035 nan 8.270 nan 0.000 0.433 40 Q N 0.635 120.446 119.800 0.019 0.000 2.096 40 Q HA -0.082 4.108 4.340 -0.250 0.000 0.204 40 Q C 1.588 177.583 176.000 -0.007 0.000 0.982 40 Q CA 2.228 58.033 55.803 0.003 0.000 0.850 40 Q CB -0.327 28.415 28.738 0.008 0.000 0.901 40 Q HN 0.400 nan 8.270 nan 0.000 0.422 41 A N -0.784 122.030 122.820 -0.010 0.000 2.216 41 A HA 0.260 4.429 4.320 -0.250 0.000 0.214 41 A C 1.542 179.108 177.584 -0.031 0.000 1.160 41 A CA 0.999 53.025 52.037 -0.018 0.000 0.725 41 A CB -0.955 18.034 19.000 -0.019 0.000 0.784 41 A HN 0.775 nan 8.150 nan 0.000 0.472 42 G N -0.598 108.178 108.800 -0.040 0.000 2.160 42 G HA2 -0.258 3.552 3.960 -0.250 0.000 0.251 42 G HA3 -0.258 3.552 3.960 -0.250 0.000 0.251 42 G C -0.140 174.697 174.900 -0.104 0.000 1.008 42 G CA 0.372 45.431 45.100 -0.067 0.000 0.724 42 G HN 0.660 nan 8.290 nan 0.000 0.514 43 E N 0.119 120.265 120.200 -0.089 0.000 1.856 43 E HA 0.360 4.560 4.350 -0.250 0.000 0.263 43 E C 0.673 177.195 176.600 -0.130 0.000 1.137 43 E CA -0.318 56.023 56.400 -0.099 0.000 1.007 43 E CB 0.160 29.820 29.700 -0.067 0.000 1.117 43 E HN 0.426 nan 8.360 nan 0.000 0.438 44 L N 4.378 125.468 121.223 -0.220 0.000 2.399 44 L HA 0.184 4.373 4.340 -0.250 0.000 0.257 44 L C -0.233 176.561 176.870 -0.127 0.000 1.236 44 L CA -0.250 54.450 54.840 -0.235 0.000 1.144 44 L CB -0.701 41.079 42.059 -0.465 0.000 1.379 44 L HN 0.436 nan 8.230 nan 0.000 0.414 45 D N -1.994 118.365 120.400 -0.069 0.000 2.636 45 D HA 0.151 4.641 4.640 -0.250 0.000 0.275 45 D C 0.399 176.676 176.300 -0.038 0.000 1.130 45 D CA -0.794 53.193 54.000 -0.023 0.000 1.031 45 D CB 0.774 41.560 40.800 -0.024 0.000 1.451 45 D HN -0.026 nan 8.370 nan 0.000 0.505 46 E N -0.508 119.674 120.200 -0.030 0.000 2.463 46 E HA -0.139 4.061 4.350 -0.250 0.000 0.201 46 E C 1.326 177.877 176.600 -0.082 0.000 1.045 46 E CA 1.190 57.559 56.400 -0.051 0.000 0.872 46 E CB -0.047 29.630 29.700 -0.038 0.000 0.797 46 E HN 0.523 nan 8.360 nan 0.000 0.538 47 S N -0.239 115.413 115.700 -0.081 0.000 2.421 47 S HA -0.076 4.244 4.470 -0.250 0.000 0.224 47 S C 2.085 176.607 174.600 -0.130 0.000 1.035 47 S CA 0.622 58.764 58.200 -0.098 0.000 0.953 47 S CB -0.362 62.790 63.200 -0.079 0.000 0.810 47 S HN 0.055 nan 8.310 nan 0.000 0.497 48 V N 2.567 122.396 119.914 -0.141 0.000 2.408 48 V HA -0.380 3.590 4.120 -0.250 0.000 0.231 48 V C 2.442 178.410 176.094 -0.211 0.000 1.017 48 V CA 2.489 64.686 62.300 -0.172 0.000 1.102 48 V CB -1.668 30.069 31.823 -0.143 0.000 0.904 48 V HN 0.485 nan 8.190 nan 0.000 0.489 49 L N -0.433 120.677 121.223 -0.188 0.000 2.042 49 L HA -0.144 4.046 4.340 -0.250 0.000 0.210 49 L C 2.533 179.227 176.870 -0.293 0.000 1.076 49 L CA 2.178 56.872 54.840 -0.243 0.000 0.749 49 L CB -1.280 40.668 42.059 -0.185 0.000 0.893 49 L HN 0.551 nan 8.230 nan 0.000 0.432 50 E N -0.451 119.618 120.200 -0.220 0.000 2.047 50 E HA -0.183 4.017 4.350 -0.250 0.000 0.191 50 E C 2.245 178.716 176.600 -0.214 0.000 0.987 50 E CA 1.027 57.306 56.400 -0.201 0.000 0.799 50 E CB -0.117 29.498 29.700 -0.140 0.000 0.752 50 E HN 0.209 nan 8.360 nan 0.000 0.449 51 L N 0.884 121.978 121.223 -0.215 0.000 2.017 51 L HA -0.167 4.023 4.340 -0.250 0.000 0.208 51 L C 2.746 179.440 176.870 -0.292 0.000 1.073 51 L CA 2.394 57.094 54.840 -0.232 0.000 0.745 51 L CB -1.545 40.372 42.059 -0.237 0.000 0.894 51 L HN 0.301 nan 8.230 nan 0.000 0.432 52 T N -4.084 110.262 114.554 -0.348 0.000 2.951 52 T HA -0.129 4.071 4.350 -0.250 0.000 0.268 52 T C 2.074 176.553 174.700 -0.368 0.000 1.073 52 T CA 1.079 62.927 62.100 -0.418 0.000 1.134 52 T CB -0.633 67.948 68.868 -0.477 0.000 0.884 52 T HN 0.397 nan 8.240 nan 0.000 0.479 53 S N 1.929 117.400 115.700 -0.381 0.000 2.382 53 S HA -0.222 4.098 4.470 -0.250 0.000 0.228 53 S C 2.186 176.750 174.600 -0.059 0.000 1.027 53 S CA 1.030 59.044 58.200 -0.310 0.000 0.991 53 S CB -0.747 62.160 63.200 -0.488 0.000 0.823 53 S HN 0.644 nan 8.310 nan 0.000 0.469 54 Q N 0.211 119.938 119.800 -0.122 0.000 2.291 54 Q HA 0.128 4.318 4.340 -0.250 0.000 0.205 54 Q C 1.885 177.850 176.000 -0.058 0.000 0.970 54 Q CA 1.422 57.183 55.803 -0.071 0.000 0.876 54 Q CB -0.246 28.434 28.738 -0.097 0.000 0.935 54 Q HN 0.690 nan 8.270 nan 0.000 0.455 55 I N -0.971 119.523 120.570 -0.127 0.000 2.947 55 I HA -0.122 3.897 4.170 -0.250 0.000 0.263 55 I C 1.698 177.782 176.117 -0.055 0.000 1.130 55 I CA 0.269 61.503 61.300 -0.110 0.000 1.448 55 I CB 0.124 37.932 38.000 -0.320 0.000 1.222 55 I HN 0.075 nan 8.210 nan 0.000 0.453 56 L N 0.944 122.069 121.223 -0.162 0.000 2.265 56 L HA -0.085 4.104 4.340 -0.250 0.000 0.215 56 L C 2.540 179.380 176.870 -0.050 0.000 1.117 56 L CA 1.247 55.962 54.840 -0.210 0.000 0.782 56 L CB -0.871 40.860 42.059 -0.546 0.000 0.914 56 L HN 0.345 nan 8.230 nan 0.000 0.441 57 G N -0.261 108.550 108.800 0.019 0.000 2.421 57 G HA2 -0.252 3.557 3.960 -0.250 0.000 0.216 57 G HA3 -0.252 3.557 3.960 -0.250 0.000 0.216 57 G C 1.664 176.576 174.900 0.019 0.000 1.171 57 G CA 0.798 45.907 45.100 0.014 0.000 0.775 57 G HN 0.471 nan 8.290 nan 0.000 0.543 58 A N -0.158 122.692 122.820 0.049 0.000 2.081 58 A HA 0.201 4.370 4.320 -0.250 0.000 0.214 58 A C 1.171 178.803 177.584 0.080 0.000 1.158 58 A CA 0.473 52.546 52.037 0.059 0.000 0.724 58 A CB 0.156 19.200 19.000 0.073 0.000 0.826 58 A HN 0.325 nan 8.150 nan 0.000 0.463 59 N N 0.008 118.775 118.700 0.112 0.000 2.703 59 N HA 0.157 4.747 4.740 -0.250 0.000 0.283 59 N C -2.527 173.079 175.510 0.161 0.000 1.851 59 N CA -0.831 52.317 53.050 0.164 0.000 0.826 59 N CB 1.106 39.781 38.487 0.313 0.000 1.239 59 N HN 0.235 nan 8.380 nan 0.000 0.495 60 P HA -0.020 nan 4.420 nan 0.000 0.230 60 P C 0.210 177.746 177.300 0.392 0.000 1.158 60 P CA 0.934 64.190 63.100 0.260 0.000 0.769 60 P CB 0.466 32.303 31.700 0.229 0.000 0.807 61 D N -0.903 119.669 120.400 0.286 0.000 2.328 61 D HA 0.017 4.506 4.640 -0.250 0.000 0.226 61 D C 0.259 176.758 176.300 0.331 0.000 1.066 61 D CA -0.089 54.091 54.000 0.300 0.000 0.861 61 D CB -0.687 40.242 40.800 0.214 0.000 0.912 61 D HN 0.279 nan 8.370 nan 0.000 0.521 62 F N 1.450 121.479 119.950 0.132 0.000 2.651 62 F HA 0.207 4.584 4.527 -0.251 0.000 0.347 62 F C 1.584 177.433 175.800 0.083 0.000 1.284 62 F CA -0.921 57.128 58.000 0.083 0.000 1.175 62 F CB 0.508 39.515 39.000 0.012 0.000 1.542 62 F HN -0.072 nan 8.300 nan 0.000 0.661 63 A N 2.544 125.659 122.820 0.492 0.000 1.940 63 A HA -0.193 3.977 4.320 -0.250 0.000 0.219 63 A C 2.161 179.916 177.584 0.285 0.000 1.176 63 A CA 2.294 54.579 52.037 0.414 0.000 0.631 63 A CB -0.830 18.352 19.000 0.303 0.000 0.814 63 A HN 0.635 nan 8.150 nan 0.000 0.446 64 T N 0.582 115.311 114.554 0.292 0.000 2.759 64 T HA -0.103 4.097 4.350 -0.250 0.000 0.269 64 T C 1.697 176.365 174.700 -0.054 0.000 1.042 64 T CA 1.470 63.669 62.100 0.166 0.000 1.140 64 T CB -0.368 68.690 68.868 0.318 0.000 0.864 64 T HN 0.418 nan 8.240 nan 0.000 0.455 65 L N -1.261 119.750 121.223 -0.354 0.000 2.156 65 L HA -0.007 4.183 4.340 -0.250 0.000 0.208 65 L C 2.352 178.981 176.870 -0.402 0.000 1.095 65 L CA 1.092 55.609 54.840 -0.539 0.000 0.770 65 L CB -0.543 40.973 42.059 -0.904 0.000 0.914 65 L HN 0.385 nan 8.230 nan 0.000 0.439 66 W N 0.736 121.918 121.300 -0.197 0.000 2.358 66 W HA -0.162 4.348 4.660 -0.250 0.000 0.303 66 W C 2.518 178.899 176.519 -0.230 0.000 1.208 66 W CA 0.406 57.599 57.345 -0.253 0.000 1.274 66 W CB -0.348 29.013 29.460 -0.166 0.000 1.138 66 W HN 0.196 nan 8.180 nan 0.000 0.515 67 N N -0.041 118.707 118.700 0.081 0.000 2.084 67 N HA -0.168 4.422 4.740 -0.250 0.000 0.190 67 N C 1.518 177.000 175.510 -0.048 0.000 1.030 67 N CA 1.822 54.871 53.050 -0.000 0.000 0.849 67 N CB -1.253 37.255 38.487 0.034 0.000 1.012 67 N HN 0.137 nan 8.380 nan 0.000 0.423 68 C N 1.124 120.384 119.300 -0.067 0.000 2.413 68 C HA -0.049 4.260 4.460 -0.250 0.000 0.276 68 C C 2.656 177.589 174.990 -0.095 0.000 1.248 68 C CA 0.379 59.343 59.018 -0.090 0.000 1.742 68 C CB -0.932 26.719 27.740 -0.149 0.000 2.017 68 C HN 0.478 nan 8.230 nan 0.000 0.481 69 R N 0.403 120.831 120.500 -0.121 0.000 2.083 69 R HA -0.111 4.079 4.340 -0.250 0.000 0.237 69 R C 2.479 178.788 176.300 0.014 0.000 1.137 69 R CA 1.306 57.363 56.100 -0.070 0.000 0.951 69 R CB -0.358 29.888 30.300 -0.090 0.000 0.851 69 R HN 0.597 nan 8.270 nan 0.000 0.434 70 R N 0.792 121.256 120.500 -0.059 0.000 2.091 70 R HA -0.153 4.037 4.340 -0.250 0.000 0.238 70 R C 2.192 178.487 176.300 -0.009 0.000 1.136 70 R CA 1.588 57.553 56.100 -0.225 0.000 0.959 70 R CB -0.202 29.681 30.300 -0.694 0.000 0.856 70 R HN 0.392 nan 8.270 nan 0.000 0.437 71 E N 0.066 120.263 120.200 -0.005 0.000 2.077 71 E HA -0.168 4.032 4.350 -0.250 0.000 0.193 71 E C 2.073 178.726 176.600 0.088 0.000 0.989 71 E CA 1.380 57.811 56.400 0.052 0.000 0.800 71 E CB -0.028 29.681 29.700 0.015 0.000 0.746 71 E HN 0.088 nan 8.360 nan 0.000 0.452 72 V N 1.342 121.287 119.914 0.051 0.000 2.295 72 V HA -0.262 3.707 4.120 -0.250 0.000 0.246 72 V C 2.295 178.475 176.094 0.144 0.000 1.049 72 V CA 1.567 63.907 62.300 0.067 0.000 1.024 72 V CB -0.396 31.430 31.823 0.005 0.000 0.648 72 V HN 0.254 nan 8.190 nan 0.000 0.447 73 L N -0.752 120.571 121.223 0.166 0.000 2.093 73 L HA -0.215 3.975 4.340 -0.250 0.000 0.208 73 L C 2.677 179.684 176.870 0.228 0.000 1.085 73 L CA 1.518 56.485 54.840 0.212 0.000 0.755 73 L CB -0.619 41.625 42.059 0.309 0.000 0.904 73 L HN 0.366 nan 8.230 nan 0.000 0.435 74 Q N -0.834 119.133 119.800 0.279 0.000 2.061 74 Q HA -0.289 3.901 4.340 -0.250 0.000 0.204 74 Q C 2.158 178.262 176.000 0.174 0.000 0.984 74 Q CA 2.115 58.065 55.803 0.244 0.000 0.846 74 Q CB -0.267 28.635 28.738 0.273 0.000 0.902 74 Q HN 0.558 nan 8.270 nan 0.000 0.421 75 H N 0.537 119.659 119.070 0.087 0.000 2.321 75 H HA -0.057 4.349 4.556 -0.250 0.000 0.300 75 H C 1.879 177.234 175.328 0.045 0.000 1.087 75 H CA 1.454 57.536 56.048 0.056 0.000 1.319 75 H CB -0.120 29.667 29.762 0.041 0.000 1.379 75 H HN 0.105 nan 8.280 nan 0.000 0.501 76 L N 0.208 121.494 121.223 0.104 0.000 2.191 76 L HA -0.122 4.068 4.340 -0.250 0.000 0.212 76 L C 2.442 179.303 176.870 -0.015 0.000 1.103 76 L CA 1.493 56.352 54.840 0.031 0.000 0.769 76 L CB -0.409 41.701 42.059 0.086 0.000 0.908 76 L HN 0.418 nan 8.230 nan 0.000 0.438 77 E N 0.466 120.671 120.200 0.009 0.000 2.153 77 E HA -0.205 3.994 4.350 -0.250 0.000 0.194 77 E C 2.029 178.606 176.600 -0.038 0.000 0.988 77 E CA 1.918 58.315 56.400 -0.004 0.000 0.811 77 E CB 0.017 29.727 29.700 0.018 0.000 0.746 77 E HN 0.538 nan 8.360 nan 0.000 0.466 78 T N -1.113 113.394 114.554 -0.079 0.000 2.735 78 T HA -0.160 4.039 4.350 -0.250 0.000 0.256 78 T C 1.487 176.121 174.700 -0.109 0.000 1.042 78 T CA 1.049 63.090 62.100 -0.098 0.000 1.147 78 T CB -0.516 68.274 68.868 -0.131 0.000 0.865 78 T HN 0.424 nan 8.240 nan 0.000 0.421 79 E N 1.191 121.290 120.200 -0.168 0.000 2.311 79 E HA 0.321 4.521 4.350 -0.250 0.000 0.198 79 E C 0.054 176.616 176.600 -0.063 0.000 1.115 79 E CA -0.518 55.809 56.400 -0.122 0.000 1.140 79 E CB 0.023 29.624 29.700 -0.165 0.000 1.204 79 E HN 0.395 nan 8.360 nan 0.000 0.446 80 K N 0.472 120.843 120.400 -0.047 0.000 2.444 80 K HA 0.305 4.475 4.320 -0.250 0.000 0.252 80 K C -0.422 176.165 176.600 -0.022 0.000 0.993 80 K CA -0.869 55.404 56.287 -0.025 0.000 0.847 80 K CB 1.979 34.472 32.500 -0.013 0.000 1.340 80 K HN 0.203 nan 8.250 nan 0.000 0.446 81 S N 0.207 115.897 115.700 -0.016 0.000 2.600 81 S HA 0.165 4.485 4.470 -0.250 0.000 0.265 81 S C -1.928 172.663 174.600 -0.015 0.000 1.325 81 S CA -0.896 57.295 58.200 -0.015 0.000 1.002 81 S CB 0.698 63.891 63.200 -0.012 0.000 0.921 81 S HN 0.315 nan 8.310 nan 0.000 0.554 82 P HA -0.004 nan 4.420 nan 0.000 0.215 82 P C 1.865 179.155 177.300 -0.016 0.000 1.157 82 P CA 2.224 65.314 63.100 -0.018 0.000 0.868 82 P CB -0.449 31.240 31.700 -0.019 0.000 0.788 83 E N -0.039 120.153 120.200 -0.014 0.000 2.110 83 E HA -0.215 3.985 4.350 -0.250 0.000 0.193 83 E C 2.112 178.706 176.600 -0.010 0.000 0.988 83 E CA 1.957 58.349 56.400 -0.013 0.000 0.804 83 E CB -1.872 27.822 29.700 -0.011 0.000 0.745 83 E HN 0.434 nan 8.360 nan 0.000 0.458 84 E N 0.389 120.584 120.200 -0.008 0.000 2.072 84 E HA -0.101 4.099 4.350 -0.250 0.000 0.191 84 E C 2.382 178.981 176.600 -0.001 0.000 0.985 84 E CA 1.406 57.803 56.400 -0.005 0.000 0.801 84 E CB -0.904 28.794 29.700 -0.005 0.000 0.750 84 E HN 0.496 nan 8.360 nan 0.000 0.452 85 S N -0.253 115.445 115.700 -0.004 0.000 2.368 85 S HA 0.082 4.402 4.470 -0.250 0.000 0.224 85 S C 2.502 177.101 174.600 -0.002 0.000 1.029 85 S CA 1.056 59.256 58.200 -0.000 0.000 0.988 85 S CB -0.298 62.898 63.200 -0.007 0.000 0.838 85 S HN 0.791 nan 8.310 nan 0.000 0.462 86 A N 1.404 124.218 122.820 -0.011 0.000 1.902 86 A HA 0.097 4.267 4.320 -0.250 0.000 0.217 86 A C 2.323 179.902 177.584 -0.007 0.000 1.181 86 A CA 1.711 53.738 52.037 -0.016 0.000 0.623 86 A CB -1.012 17.975 19.000 -0.021 0.000 0.818 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 A N -0.457 122.361 122.820 -0.003 0.000 1.933 87 A HA -0.016 4.154 4.320 -0.250 0.000 0.218 87 A C 2.173 179.764 177.584 0.011 0.000 1.175 87 A CA 1.416 53.454 52.037 0.002 0.000 0.628 87 A CB -0.556 18.444 19.000 0.000 0.000 0.814 87 A HN 0.465 nan 8.150 nan 0.000 0.444 88 L N -0.058 121.174 121.223 0.015 0.000 2.046 88 L HA -0.180 4.010 4.340 -0.250 0.000 0.208 88 L C 2.758 179.656 176.870 0.046 0.000 1.077 88 L CA 1.666 56.524 54.840 0.029 0.000 0.747 88 L CB -0.428 41.653 42.059 0.036 0.000 0.896 88 L HN 0.479 nan 8.230 nan 0.000 0.432 89 V N -2.829 117.106 119.914 0.036 0.000 2.427 89 V HA -0.222 3.748 4.120 -0.250 0.000 0.248 89 V C 2.321 178.438 176.094 0.039 0.000 1.051 89 V CA 1.413 63.736 62.300 0.040 0.000 1.048 89 V CB -0.620 31.204 31.823 0.002 0.000 0.666 89 V HN 0.373 nan 8.190 nan 0.000 0.456 90 K N 1.091 121.504 120.400 0.022 0.000 2.057 90 K HA -0.008 4.162 4.320 -0.250 0.000 0.207 90 K C 2.472 179.101 176.600 0.047 0.000 1.049 90 K CA 1.552 57.853 56.287 0.024 0.000 0.931 90 K CB -0.570 31.936 32.500 0.009 0.000 0.714 90 K HN 0.613 nan 8.250 nan 0.000 0.440 91 A N 1.438 124.288 122.820 0.050 0.000 1.902 91 A HA -0.225 3.944 4.320 -0.250 0.000 0.217 91 A C 2.051 179.709 177.584 0.124 0.000 1.181 91 A CA 1.770 53.847 52.037 0.066 0.000 0.623 91 A CB -0.392 18.630 19.000 0.037 0.000 0.818 91 A HN 0.241 nan 8.150 nan 0.000 0.443 92 E N 0.096 120.378 120.200 0.137 0.000 2.110 92 E HA -0.111 4.089 4.350 -0.250 0.000 0.193 92 E C 1.843 178.585 176.600 0.237 0.000 0.988 92 E CA 1.094 57.635 56.400 0.234 0.000 0.804 92 E CB -0.356 29.482 29.700 0.230 0.000 0.745 92 E HN 0.618 nan 8.360 nan 0.000 0.458 93 L N -0.848 120.455 121.223 0.132 0.000 2.093 93 L HA -0.056 4.134 4.340 -0.250 0.000 0.208 93 L C 2.403 179.317 176.870 0.073 0.000 1.085 93 L CA 1.190 56.077 54.840 0.079 0.000 0.755 93 L CB -0.662 41.421 42.059 0.040 0.000 0.904 93 L HN 0.295 nan 8.230 nan 0.000 0.435 94 G N -0.380 108.477 108.800 0.096 0.000 2.402 94 G HA2 -0.321 3.489 3.960 -0.250 0.000 0.216 94 G HA3 -0.321 3.489 3.960 -0.250 0.000 0.216 94 G C 1.463 176.433 174.900 0.116 0.000 1.162 94 G CA 0.482 45.634 45.100 0.086 0.000 0.777 94 G HN 0.279 nan 8.290 nan 0.000 0.539 95 F N 1.369 121.337 119.950 0.031 0.000 2.095 95 F HA 0.001 4.378 4.527 -0.250 0.000 0.298 95 F C 2.441 178.270 175.800 0.048 0.000 1.104 95 F CA 1.174 59.198 58.000 0.040 0.000 1.232 95 F CB -0.446 38.589 39.000 0.058 0.000 0.987 95 F HN 0.051 nan 8.300 nan 0.000 0.475 96 L N 0.166 121.334 121.223 -0.092 0.000 2.013 96 L HA -0.261 3.929 4.340 -0.250 0.000 0.212 96 L C 2.552 179.248 176.870 -0.291 0.000 1.073 96 L CA 1.946 56.647 54.840 -0.233 0.000 0.753 96 L CB -0.803 41.190 42.059 -0.110 0.000 0.890 96 L HN 0.209 nan 8.230 nan 0.000 0.432 97 E N -0.344 119.758 120.200 -0.163 0.000 2.085 97 E HA -0.222 3.978 4.350 -0.250 0.000 0.194 97 E C 2.304 178.850 176.600 -0.091 0.000 0.994 97 E CA 1.673 58.011 56.400 -0.103 0.000 0.801 97 E CB -0.034 29.658 29.700 -0.013 0.000 0.743 97 E HN 0.572 nan 8.360 nan 0.000 0.453 98 S N 0.027 115.658 115.700 -0.116 0.000 2.402 98 S HA -0.125 4.195 4.470 -0.250 0.000 0.229 98 S C 2.275 176.774 174.600 -0.168 0.000 1.021 98 S CA 0.889 59.028 58.200 -0.102 0.000 0.974 98 S CB -0.490 62.678 63.200 -0.053 0.000 0.800 98 S HN 0.277 nan 8.310 nan 0.000 0.484 99 C N 1.374 120.482 119.300 -0.320 0.000 2.440 99 C HA 0.186 4.496 4.460 -0.250 0.000 0.278 99 C C 2.648 177.504 174.990 -0.224 0.000 1.295 99 C CA 0.451 59.288 59.018 -0.301 0.000 1.738 99 C CB -1.566 25.937 27.740 -0.394 0.000 1.987 99 C HN 0.588 nan 8.230 nan 0.000 0.492 100 L N 0.122 121.181 121.223 -0.274 0.000 2.156 100 L HA -0.087 4.103 4.340 -0.250 0.000 0.208 100 L C 2.819 179.732 176.870 0.072 0.000 1.095 100 L CA 1.215 55.881 54.840 -0.290 0.000 0.770 100 L CB -0.586 41.079 42.059 -0.656 0.000 0.914 100 L HN 0.325 nan 8.230 nan 0.000 0.439 101 R N -0.209 120.355 120.500 0.107 0.000 2.096 101 R HA -0.151 4.039 4.340 -0.250 0.000 0.235 101 R C 2.256 178.575 176.300 0.031 0.000 1.127 101 R CA 1.784 57.932 56.100 0.080 0.000 0.968 101 R CB -0.449 29.852 30.300 0.001 0.000 0.861 101 R HN 0.403 nan 8.270 nan 0.000 0.440 102 V N -1.963 117.946 119.914 -0.008 0.000 2.446 102 V HA -0.003 3.966 4.120 -0.250 0.000 0.244 102 V C 0.243 176.335 176.094 -0.003 0.000 1.039 102 V CA 1.092 63.386 62.300 -0.009 0.000 1.045 102 V CB -0.283 31.528 31.823 -0.020 0.000 0.681 102 V HN 0.215 nan 8.190 nan 0.000 0.459 103 N N 1.760 120.445 118.700 -0.025 0.000 2.690 103 N HA 0.398 4.988 4.740 -0.250 0.000 0.255 103 N C -2.622 172.845 175.510 -0.071 0.000 1.195 103 N CA -0.944 52.088 53.050 -0.030 0.000 0.790 103 N CB 1.969 40.439 38.487 -0.029 0.000 1.216 103 N HN 0.281 nan 8.380 nan 0.000 0.528 104 P HA -0.001 nan 4.420 nan 0.000 0.249 104 P C -0.215 177.128 177.300 0.071 0.000 1.241 104 P CA 0.593 63.713 63.100 0.033 0.000 0.781 104 P CB 0.216 32.066 31.700 0.250 0.000 1.088 105 K N -0.617 119.725 120.400 -0.097 0.000 2.758 105 K HA 0.233 4.403 4.320 -0.250 0.000 0.208 105 K C 0.099 176.377 176.600 -0.537 0.000 1.091 105 K CA -0.122 55.973 56.287 -0.319 0.000 1.059 105 K CB 0.748 33.161 32.500 -0.143 0.000 0.801 105 K HN -0.119 nan 8.250 nan 0.000 0.470 106 S N -0.077 115.382 115.700 -0.402 0.000 2.442 106 S HA 0.222 4.541 4.470 -0.250 0.000 0.297 106 S C 0.735 175.186 174.600 -0.248 0.000 1.131 106 S CA -0.593 57.453 58.200 -0.256 0.000 1.092 106 S CB 0.437 63.592 63.200 -0.075 0.000 0.998 106 S HN 0.241 nan 8.310 nan 0.000 0.478 107 Y N 3.743 124.025 120.300 -0.031 0.000 2.181 107 Y HA -0.006 4.393 4.550 -0.251 0.000 0.288 107 Y C 2.548 178.476 175.900 0.046 0.000 1.146 107 Y CA 1.786 59.946 58.100 0.100 0.000 1.164 107 Y CB -0.847 37.707 38.460 0.157 0.000 0.982 107 Y HN 0.823 nan 8.280 nan 0.000 0.515 108 G N -1.114 107.775 108.800 0.149 0.000 2.440 108 G HA2 -0.247 3.563 3.960 -0.250 0.000 0.218 108 G HA3 -0.247 3.563 3.960 -0.250 0.000 0.218 108 G C 1.696 176.177 174.900 -0.699 0.000 1.154 108 G CA 1.710 46.721 45.100 -0.150 0.000 0.767 108 G HN 0.372 nan 8.290 nan 0.000 0.552 109 T N -0.032 114.186 114.554 -0.560 0.000 2.737 109 T HA -0.130 4.070 4.350 -0.250 0.000 0.265 109 T C 2.014 176.340 174.700 -0.624 0.000 1.038 109 T CA 1.184 62.808 62.100 -0.794 0.000 1.144 109 T CB -0.319 68.208 68.868 -0.569 0.000 0.866 109 T HN 0.532 nan 8.240 nan 0.000 0.434 110 W N 0.968 122.042 121.300 -0.376 0.000 2.388 110 W HA -0.053 4.457 4.660 -0.249 0.000 0.294 110 W C 2.529 178.927 176.519 -0.203 0.000 1.212 110 W CA 0.866 58.014 57.345 -0.328 0.000 1.271 110 W CB -0.426 28.893 29.460 -0.235 0.000 1.126 110 W HN 0.430 nan 8.180 nan 0.000 0.535 111 H N -1.221 117.860 119.070 0.018 0.000 2.357 111 H HA -0.222 4.183 4.556 -0.250 0.000 0.301 111 H C 2.203 177.514 175.328 -0.028 0.000 1.082 111 H CA 1.979 58.029 56.048 0.003 0.000 1.342 111 H CB -0.495 29.275 29.762 0.014 0.000 1.389 111 H HN 0.219 nan 8.280 nan 0.000 0.511 112 H N 0.911 119.706 119.070 -0.458 0.000 2.421 112 H HA -0.103 4.303 4.556 -0.251 0.000 0.298 112 H C 2.579 177.806 175.328 -0.168 0.000 1.087 112 H CA 1.216 57.007 56.048 -0.428 0.000 1.330 112 H CB 0.082 29.419 29.762 -0.708 0.000 1.388 112 H HN 0.325 nan 8.280 nan 0.000 0.526 113 R N -0.099 120.275 120.500 -0.211 0.000 2.081 113 R HA -0.113 4.077 4.340 -0.250 0.000 0.235 113 R C 2.659 178.978 176.300 0.032 0.000 1.131 113 R CA 1.639 57.659 56.100 -0.134 0.000 0.960 113 R CB -0.335 29.799 30.300 -0.278 0.000 0.856 113 R HN 0.320 nan 8.270 nan 0.000 0.436 114 C N -0.640 118.671 119.300 0.018 0.000 2.432 114 C HA -0.128 4.182 4.460 -0.250 0.000 0.277 114 C C 2.255 177.249 174.990 0.007 0.000 1.249 114 C CA 0.464 59.444 59.018 -0.062 0.000 1.725 114 C CB -1.374 26.096 27.740 -0.450 0.000 2.028 114 C HN 0.754 nan 8.230 nan 0.000 0.477 115 W N 1.377 122.491 121.300 -0.310 0.000 2.318 115 W HA -0.221 4.289 4.660 -0.251 0.000 0.313 115 W C 2.254 178.686 176.519 -0.145 0.000 1.221 115 W CA 1.759 58.953 57.345 -0.252 0.000 1.266 115 W CB -0.630 28.585 29.460 -0.408 0.000 1.150 115 W HN 0.254 nan 8.180 nan 0.000 0.496 116 L N 0.267 121.475 121.223 -0.024 0.000 2.027 116 L HA -0.182 4.008 4.340 -0.250 0.000 0.206 116 L C 2.371 179.149 176.870 -0.154 0.000 1.074 116 L CA 1.774 56.519 54.840 -0.158 0.000 0.745 116 L CB -1.159 40.865 42.059 -0.057 0.000 0.898 116 L HN 0.031 nan 8.230 nan 0.000 0.433 117 L N -0.967 120.265 121.223 0.015 0.000 2.093 117 L HA -0.138 4.052 4.340 -0.250 0.000 0.208 117 L C 2.461 179.396 176.870 0.109 0.000 1.085 117 L CA 1.588 56.464 54.840 0.059 0.000 0.755 117 L CB -1.337 40.917 42.059 0.326 0.000 0.904 117 L HN 0.333 nan 8.230 nan 0.000 0.435 118 S N -0.120 115.694 115.700 0.190 0.000 2.447 118 S HA -0.144 4.176 4.470 -0.250 0.000 0.233 118 S C 1.777 176.359 174.600 -0.031 0.000 1.006 118 S CA 0.974 59.282 58.200 0.180 0.000 0.957 118 S CB -0.153 63.153 63.200 0.177 0.000 0.773 118 S HN 0.550 nan 8.310 nan 0.000 0.507 119 R N 0.123 120.498 120.500 -0.208 0.000 2.334 119 R HA 0.216 4.405 4.340 -0.250 0.000 0.212 119 R C -0.250 175.940 176.300 -0.183 0.000 0.897 119 R CA -0.236 55.711 56.100 -0.255 0.000 1.056 119 R CB -0.238 29.768 30.300 -0.490 0.000 1.046 119 R HN 0.145 nan 8.270 nan 0.000 0.513 120 L N 3.200 124.323 121.223 -0.167 0.000 2.439 120 L HA 0.245 4.435 4.340 -0.250 0.000 0.269 120 L C -1.969 174.829 176.870 -0.120 0.000 1.179 120 L CA -1.708 53.041 54.840 -0.150 0.000 0.828 120 L CB 0.856 42.800 42.059 -0.190 0.000 1.106 120 L HN 0.179 nan 8.230 nan 0.000 0.467 121 P HA 0.351 nan 4.420 nan 0.000 0.331 121 P C -1.157 176.096 177.300 -0.078 0.000 1.585 121 P CA 0.025 63.079 63.100 -0.076 0.000 1.337 121 P CB 1.039 32.706 31.700 -0.055 0.000 2.131 122 E N 1.451 121.587 120.200 -0.107 0.000 2.278 122 E HA 0.594 4.794 4.350 -0.250 0.000 0.272 122 E C -2.991 173.455 176.600 -0.257 0.000 0.890 122 E CA -1.644 54.667 56.400 -0.148 0.000 0.770 122 E CB 1.197 30.836 29.700 -0.101 0.000 1.212 122 E HN 0.143 nan 8.360 nan 0.000 0.415 123 P HA 0.242 nan 4.420 nan 0.000 0.275 123 P C -0.629 176.250 177.300 -0.702 0.000 1.227 123 P CA -0.607 62.065 63.100 -0.714 0.000 0.781 123 P CB 0.854 31.741 31.700 -1.355 0.000 0.906 124 N N 1.944 120.378 118.700 -0.442 0.000 2.549 124 N HA 0.011 4.601 4.740 -0.250 0.000 0.267 124 N C 0.530 175.931 175.510 -0.181 0.000 1.182 124 N CA -0.130 52.774 53.050 -0.242 0.000 1.019 124 N CB -0.415 38.000 38.487 -0.119 0.000 1.380 124 N HN 0.458 nan 8.380 nan 0.000 0.505 125 W N 2.255 123.541 121.300 -0.024 0.000 2.467 125 W HA 0.001 4.511 4.660 -0.250 0.000 0.275 125 W C 2.095 178.594 176.519 -0.033 0.000 1.239 125 W CA 0.382 57.701 57.345 -0.043 0.000 1.266 125 W CB 0.113 29.520 29.460 -0.088 0.000 1.112 125 W HN 0.597 nan 8.180 nan 0.000 0.576 126 A N 0.512 123.444 122.820 0.187 0.000 1.969 126 A HA -0.163 4.007 4.320 -0.250 0.000 0.218 126 A C 1.986 179.623 177.584 0.088 0.000 1.169 126 A CA 1.385 53.486 52.037 0.106 0.000 0.635 126 A CB -0.678 18.361 19.000 0.066 0.000 0.810 126 A HN 0.289 nan 8.150 nan 0.000 0.445 127 R N -0.333 120.215 120.500 0.081 0.000 2.075 127 R HA -0.127 4.062 4.340 -0.250 0.000 0.232 127 R C 1.711 178.089 176.300 0.129 0.000 1.126 127 R CA 1.489 57.635 56.100 0.077 0.000 0.963 127 R CB -0.167 30.159 30.300 0.042 0.000 0.858 127 R HN 0.441 nan 8.270 nan 0.000 0.435 128 E N 0.854 121.166 120.200 0.186 0.000 2.110 128 E HA -0.178 4.022 4.350 -0.250 0.000 0.193 128 E C 2.097 178.843 176.600 0.244 0.000 0.988 128 E CA 0.858 57.436 56.400 0.297 0.000 0.804 128 E CB -0.196 29.765 29.700 0.436 0.000 0.745 128 E HN 0.415 nan 8.360 nan 0.000 0.458 129 L N 0.663 121.970 121.223 0.139 0.000 2.141 129 L HA -0.177 4.013 4.340 -0.250 0.000 0.209 129 L C 2.493 179.375 176.870 0.020 0.000 1.094 129 L CA 1.055 55.912 54.840 0.029 0.000 0.763 129 L CB -0.216 41.822 42.059 -0.036 0.000 0.908 129 L HN 0.080 nan 8.230 nan 0.000 0.437 130 E N 0.729 120.968 120.200 0.064 0.000 2.107 130 E HA -0.210 3.990 4.350 -0.250 0.000 0.191 130 E C 2.097 178.764 176.600 0.111 0.000 0.982 130 E CA 0.884 57.325 56.400 0.067 0.000 0.809 130 E CB -0.216 29.521 29.700 0.062 0.000 0.756 130 E HN 0.350 nan 8.360 nan 0.000 0.459 131 L N -0.219 121.104 121.223 0.166 0.000 2.012 131 L HA -0.260 3.929 4.340 -0.250 0.000 0.210 131 L C 2.242 179.313 176.870 0.335 0.000 1.073 131 L CA 1.924 56.920 54.840 0.259 0.000 0.748 131 L CB -0.438 41.792 42.059 0.285 0.000 0.891 131 L HN 0.292 nan 8.230 nan 0.000 0.431 132 C N -0.302 119.152 119.300 0.257 0.000 2.413 132 C HA -0.191 4.118 4.460 -0.250 0.000 0.277 132 C C 3.073 178.122 174.990 0.098 0.000 1.228 132 C CA 0.771 59.893 59.018 0.173 0.000 1.731 132 C CB -1.565 26.195 27.740 0.034 0.000 2.042 132 C HN 0.746 nan 8.230 nan 0.000 0.468 133 A N 0.327 123.185 122.820 0.063 0.000 1.978 133 A HA -0.210 3.960 4.320 -0.250 0.000 0.220 133 A C 2.245 179.896 177.584 0.112 0.000 1.170 133 A CA 1.556 53.674 52.037 0.134 0.000 0.636 133 A CB -0.515 18.576 19.000 0.152 0.000 0.810 133 A HN 0.699 nan 8.150 nan 0.000 0.448 134 R N -1.996 118.561 120.500 0.095 0.000 2.062 134 R HA -0.036 4.154 4.340 -0.250 0.000 0.229 134 R C 1.864 178.140 176.300 -0.040 0.000 1.128 134 R CA 1.494 57.597 56.100 0.005 0.000 0.960 134 R CB -0.474 29.797 30.300 -0.048 0.000 0.855 134 R HN 0.559 nan 8.270 nan 0.000 0.432 135 F N 0.996 120.960 119.950 0.023 0.000 2.234 135 F HA -0.093 4.283 4.527 -0.251 0.000 0.299 135 F C 2.133 177.919 175.800 -0.023 0.000 1.087 135 F CA 1.056 59.071 58.000 0.024 0.000 1.340 135 F CB -0.091 38.968 39.000 0.099 0.000 1.031 135 F HN -0.058 nan 8.300 nan 0.000 0.500 136 L N -0.728 120.546 121.223 0.086 0.000 2.313 136 L HA -0.107 4.083 4.340 -0.250 0.000 0.214 136 L C 2.147 179.020 176.870 0.005 0.000 1.119 136 L CA 0.835 55.653 54.840 -0.037 0.000 0.809 136 L CB -0.458 41.475 42.059 -0.210 0.000 0.933 136 L HN 0.142 nan 8.230 nan 0.000 0.449 137 E N 0.350 120.558 120.200 0.012 0.000 2.072 137 E HA -0.191 4.009 4.350 -0.250 0.000 0.191 137 E C 2.305 178.902 176.600 -0.005 0.000 0.985 137 E CA 1.144 57.543 56.400 -0.001 0.000 0.801 137 E CB -0.022 29.671 29.700 -0.012 0.000 0.750 137 E HN 0.496 nan 8.360 nan 0.000 0.452 138 A N 1.054 123.863 122.820 -0.019 0.000 1.873 138 A HA -0.122 4.048 4.320 -0.250 0.000 0.215 138 A C 1.020 178.623 177.584 0.032 0.000 1.186 138 A CA 1.242 53.269 52.037 -0.016 0.000 0.616 138 A CB 0.186 19.144 19.000 -0.069 0.000 0.823 138 A HN 0.156 nan 8.150 nan 0.000 0.442 139 D N -1.684 118.755 120.400 0.065 0.000 2.386 139 D HA 0.216 4.705 4.640 -0.250 0.000 0.247 139 D C 0.145 176.507 176.300 0.104 0.000 1.336 139 D CA -0.403 53.648 54.000 0.086 0.000 0.976 139 D CB 0.907 41.765 40.800 0.097 0.000 1.257 139 D HN 0.283 nan 8.370 nan 0.000 0.570 140 E N 1.971 122.247 120.200 0.126 0.000 2.409 140 E HA -0.068 4.131 4.350 -0.250 0.000 0.198 140 E C 0.780 177.620 176.600 0.400 0.000 1.024 140 E CA 0.546 57.072 56.400 0.211 0.000 0.861 140 E CB 0.385 30.194 29.700 0.182 0.000 0.788 140 E HN 0.226 nan 8.360 nan 0.000 0.521 141 R N 0.569 121.242 120.500 0.289 0.000 2.393 141 R HA 0.085 4.275 4.340 -0.250 0.000 0.244 141 R C 0.255 176.732 176.300 0.294 0.000 0.920 141 R CA -0.134 56.151 56.100 0.308 0.000 1.076 141 R CB -0.472 29.941 30.300 0.188 0.000 1.119 141 R HN 0.005 nan 8.270 nan 0.000 0.524 142 N N 1.959 120.789 118.700 0.217 0.000 2.399 142 N HA -0.067 4.522 4.740 -0.250 0.000 0.259 142 N C 0.821 176.369 175.510 0.063 0.000 1.160 142 N CA -0.157 52.920 53.050 0.046 0.000 0.946 142 N CB 0.271 38.758 38.487 -0.001 0.000 1.156 142 N HN 0.121 nan 8.380 nan 0.000 0.489 143 F N 2.938 122.903 119.950 0.026 0.000 2.325 143 F HA 0.049 4.426 4.527 -0.250 0.000 0.299 143 F C 1.439 177.095 175.800 -0.240 0.000 1.090 143 F CA 0.630 58.602 58.000 -0.047 0.000 1.392 143 F CB -0.436 38.459 39.000 -0.176 0.000 1.053 143 F HN 0.458 nan 8.300 nan 0.000 0.521 144 H N -0.512 118.130 119.070 -0.714 0.000 2.353 144 H HA -0.166 4.240 4.556 -0.249 0.000 0.300 144 H C 2.421 177.081 175.328 -1.114 0.000 1.090 144 H CA 2.006 57.511 56.048 -0.906 0.000 1.327 144 H CB -0.725 28.235 29.762 -1.337 0.000 1.383 144 H HN 0.529 nan 8.280 nan 0.000 0.508 145 C N -0.148 118.624 119.300 -0.880 0.000 2.457 145 C HA -0.121 4.189 4.460 -0.250 0.000 0.278 145 C C 2.229 177.009 174.990 -0.350 0.000 1.309 145 C CA 0.317 58.863 59.018 -0.787 0.000 1.735 145 C CB -1.387 26.083 27.740 -0.450 0.000 1.992 145 C HN 0.682 nan 8.230 nan 0.000 0.493 146 W N 1.096 122.272 121.300 -0.206 0.000 2.381 146 W HA -0.039 4.473 4.660 -0.246 0.000 0.301 146 W C 2.265 178.677 176.519 -0.179 0.000 1.205 146 W CA 1.201 58.445 57.345 -0.169 0.000 1.285 146 W CB -0.427 28.946 29.460 -0.145 0.000 1.133 146 W HN 0.288 nan 8.180 nan 0.000 0.521 147 D N -0.901 119.547 120.400 0.081 0.000 2.104 147 D HA -0.256 4.234 4.640 -0.250 0.000 0.194 147 D C 1.714 178.057 176.300 0.071 0.000 0.994 147 D CA 1.454 55.486 54.000 0.053 0.000 0.830 147 D CB -0.908 39.919 40.800 0.046 0.000 0.959 147 D HN 0.169 nan 8.370 nan 0.000 0.452 148 Y N 1.595 121.818 120.300 -0.129 0.000 2.181 148 Y HA -0.155 4.244 4.550 -0.251 0.000 0.288 148 Y C 2.464 178.427 175.900 0.105 0.000 1.146 148 Y CA 1.558 59.662 58.100 0.007 0.000 1.164 148 Y CB -0.114 38.292 38.460 -0.090 0.000 0.982 148 Y HN -0.185 nan 8.280 nan 0.000 0.515 149 R N 0.158 120.651 120.500 -0.012 0.000 2.083 149 R HA -0.192 3.998 4.340 -0.250 0.000 0.237 149 R C 2.395 178.636 176.300 -0.099 0.000 1.137 149 R CA 1.883 57.927 56.100 -0.094 0.000 0.951 149 R CB -0.205 30.028 30.300 -0.112 0.000 0.851 149 R HN 0.313 nan 8.270 nan 0.000 0.434 150 R N -0.671 119.805 120.500 -0.040 0.000 2.096 150 R HA -0.167 4.023 4.340 -0.250 0.000 0.235 150 R C 2.175 178.446 176.300 -0.049 0.000 1.127 150 R CA 1.624 57.717 56.100 -0.012 0.000 0.968 150 R CB -0.436 29.876 30.300 0.020 0.000 0.861 150 R HN 0.266 nan 8.270 nan 0.000 0.440 151 F N 1.018 120.850 119.950 -0.197 0.000 2.102 151 F HA -0.198 4.178 4.527 -0.251 0.000 0.298 151 F C 1.971 177.514 175.800 -0.430 0.000 1.105 151 F CA 1.340 59.187 58.000 -0.255 0.000 1.239 151 F CB -0.389 38.483 39.000 -0.213 0.000 0.991 151 F HN -0.290 nan 8.300 nan 0.000 0.474 152 V N 0.774 120.318 119.914 -0.616 0.000 2.343 152 V HA -0.272 3.698 4.120 -0.250 0.000 0.247 152 V C 2.792 178.477 176.094 -0.682 0.000 1.051 152 V CA 1.764 63.593 62.300 -0.785 0.000 1.036 152 V CB -1.578 30.010 31.823 -0.392 0.000 0.654 152 V HN 0.520 nan 8.190 nan 0.000 0.451 153 A N -0.084 122.498 122.820 -0.397 0.000 1.902 153 A HA -0.100 4.070 4.320 -0.250 0.000 0.217 153 A C 2.414 179.805 177.584 -0.321 0.000 1.181 153 A CA 2.082 53.953 52.037 -0.276 0.000 0.623 153 A CB -0.724 18.211 19.000 -0.108 0.000 0.818 153 A HN 0.555 nan 8.150 nan 0.000 0.443 154 A N -0.886 121.725 122.820 -0.349 0.000 1.845 154 A HA -0.187 3.983 4.320 -0.250 0.000 0.215 154 A C 2.104 179.403 177.584 -0.474 0.000 1.195 154 A CA 1.595 53.436 52.037 -0.327 0.000 0.616 154 A CB -0.645 18.203 19.000 -0.254 0.000 0.832 154 A HN 0.500 nan 8.150 nan 0.000 0.443 155 Q N -0.561 118.765 119.800 -0.791 0.000 2.173 155 Q HA -0.201 3.989 4.340 -0.250 0.000 0.208 155 Q C 2.059 177.530 176.000 -0.883 0.000 0.989 155 Q CA 1.796 57.011 55.803 -0.980 0.000 0.872 155 Q CB -0.563 27.097 28.738 -1.797 0.000 0.909 155 Q HN 0.672 nan 8.270 nan 0.000 0.420 156 A N -0.194 122.088 122.820 -0.896 0.000 2.275 156 A HA 0.439 4.609 4.320 -0.250 0.000 0.212 156 A C 1.039 178.473 177.584 -0.249 0.000 1.201 156 A CA 0.672 52.411 52.037 -0.497 0.000 0.843 156 A CB -0.052 18.726 19.000 -0.371 0.000 0.873 156 A HN 0.313 nan 8.150 nan 0.000 0.492 157 A N -0.808 121.860 122.820 -0.253 0.000 2.640 157 A HA -0.102 4.068 4.320 -0.250 0.000 0.300 157 A C 0.352 177.865 177.584 -0.119 0.000 1.499 157 A CA 0.731 52.674 52.037 -0.156 0.000 0.759 157 A CB -2.556 16.379 19.000 -0.109 0.000 1.048 157 A HN 0.870 nan 8.150 nan 0.000 0.450 158 V N 0.084 119.919 119.914 -0.132 0.000 2.637 158 V HA 0.444 4.414 4.120 -0.250 0.000 0.296 158 V C 1.185 177.236 176.094 -0.071 0.000 1.046 158 V CA 0.068 62.314 62.300 -0.090 0.000 1.066 158 V CB 1.036 32.804 31.823 -0.092 0.000 0.968 158 V HN 1.437 nan 8.190 nan 0.000 0.483 159 A N 6.754 129.541 122.820 -0.056 0.000 2.388 159 A HA 0.479 4.649 4.320 -0.250 0.000 0.257 159 A C -1.046 176.504 177.584 -0.056 0.000 1.095 159 A CA -1.155 50.850 52.037 -0.054 0.000 0.791 159 A CB 0.025 18.997 19.000 -0.047 0.000 1.029 159 A HN 0.732 nan 8.150 nan 0.000 0.489 160 P HA -0.251 nan 4.420 nan 0.000 0.218 160 P C 1.478 178.727 177.300 -0.086 0.000 1.150 160 P CA 2.408 65.457 63.100 -0.084 0.000 0.841 160 P CB 0.167 31.816 31.700 -0.086 0.000 0.784 161 A N -0.566 122.214 122.820 -0.068 0.000 1.968 161 A HA -0.152 4.018 4.320 -0.250 0.000 0.217 161 A C 2.183 179.750 177.584 -0.029 0.000 1.169 161 A CA 1.148 53.154 52.037 -0.051 0.000 0.638 161 A CB -0.716 18.256 19.000 -0.047 0.000 0.812 161 A HN 0.081 nan 8.150 nan 0.000 0.446 162 E N 0.191 120.378 120.200 -0.023 0.000 2.047 162 E HA -0.151 4.048 4.350 -0.250 0.000 0.191 162 E C 1.813 178.434 176.600 0.035 0.000 0.987 162 E CA 1.033 57.435 56.400 0.005 0.000 0.799 162 E CB -0.241 29.456 29.700 -0.006 0.000 0.752 162 E HN 0.560 nan 8.360 nan 0.000 0.449 163 E N 0.765 120.966 120.200 0.002 0.000 2.150 163 E HA -0.140 4.060 4.350 -0.250 0.000 0.193 163 E C 2.208 178.800 176.600 -0.014 0.000 0.985 163 E CA 0.307 56.721 56.400 0.024 0.000 0.814 163 E CB -0.259 29.391 29.700 -0.083 0.000 0.752 163 E HN 0.120 nan 8.360 nan 0.000 0.466 164 L N 0.797 121.969 121.223 -0.083 0.000 2.083 164 L HA -0.109 4.081 4.340 -0.250 0.000 0.209 164 L C 2.196 179.052 176.870 -0.024 0.000 1.083 164 L CA 1.704 56.493 54.840 -0.085 0.000 0.752 164 L CB -0.550 41.469 42.059 -0.066 0.000 0.899 164 L HN 0.041 nan 8.230 nan 0.000 0.433 165 A N -1.410 121.423 122.820 0.020 0.000 1.930 165 A HA -0.235 3.935 4.320 -0.250 0.000 0.217 165 A C 2.224 179.852 177.584 0.073 0.000 1.175 165 A CA 1.476 53.532 52.037 0.033 0.000 0.627 165 A CB -1.008 18.017 19.000 0.042 0.000 0.815 165 A HN 0.463 nan 8.150 nan 0.000 0.443 166 F N 2.214 122.160 119.950 -0.006 0.000 2.095 166 F HA -0.232 4.146 4.527 -0.250 0.000 0.298 166 F C 2.737 178.562 175.800 0.041 0.000 1.104 166 F CA 2.502 60.523 58.000 0.035 0.000 1.232 166 F CB -0.705 38.349 39.000 0.090 0.000 0.987 166 F HN 0.352 nan 8.300 nan 0.000 0.475 167 T N -2.436 112.125 114.554 0.012 0.000 2.788 167 T HA -0.196 4.003 4.350 -0.250 0.000 0.268 167 T C 1.723 176.258 174.700 -0.274 0.000 1.044 167 T CA 1.385 63.404 62.100 -0.134 0.000 1.139 167 T CB -0.739 68.053 68.868 -0.125 0.000 0.867 167 T HN 0.252 nan 8.240 nan 0.000 0.454 168 D N 2.181 122.458 120.400 -0.206 0.000 2.106 168 D HA -0.150 4.340 4.640 -0.250 0.000 0.191 168 D C 2.677 178.850 176.300 -0.213 0.000 0.997 168 D CA 2.159 56.038 54.000 -0.202 0.000 0.834 168 D CB -0.605 40.128 40.800 -0.112 0.000 0.956 168 D HN 0.657 nan 8.370 nan 0.000 0.448 169 S N 0.307 115.888 115.700 -0.198 0.000 2.383 169 S HA -0.151 4.168 4.470 -0.250 0.000 0.229 169 S C 2.097 176.559 174.600 -0.230 0.000 1.030 169 S CA 0.704 58.791 58.200 -0.187 0.000 1.002 169 S CB -0.479 62.621 63.200 -0.166 0.000 0.829 169 S HN 0.078 nan 8.310 nan 0.000 0.467 170 L N 0.984 122.013 121.223 -0.323 0.000 2.156 170 L HA 0.255 4.445 4.340 -0.250 0.000 0.208 170 L C 2.344 179.073 176.870 -0.235 0.000 1.095 170 L CA 1.214 55.886 54.840 -0.281 0.000 0.770 170 L CB -0.611 41.267 42.059 -0.303 0.000 0.914 170 L HN 0.354 nan 8.230 nan 0.000 0.439 171 I N -1.380 118.997 120.570 -0.322 0.000 2.406 171 I HA -0.203 3.817 4.170 -0.250 0.000 0.249 171 I C 2.395 178.389 176.117 -0.205 0.000 1.122 171 I CA 1.407 62.485 61.300 -0.370 0.000 1.431 171 I CB -0.389 37.189 38.000 -0.703 0.000 1.087 171 I HN 0.374 nan 8.210 nan 0.000 0.424 172 T N -0.667 113.784 114.554 -0.171 0.000 2.896 172 T HA -0.143 4.056 4.350 -0.250 0.000 0.263 172 T C 2.033 176.691 174.700 -0.071 0.000 1.050 172 T CA 0.702 62.742 62.100 -0.099 0.000 1.140 172 T CB -0.379 68.437 68.868 -0.086 0.000 0.877 172 T HN 0.384 nan 8.240 nan 0.000 0.457 173 R N 2.948 123.398 120.500 -0.084 0.000 2.148 173 R HA 0.004 4.194 4.340 -0.250 0.000 0.227 173 R C 0.272 176.548 176.300 -0.039 0.000 1.103 173 R CA 1.311 57.376 56.100 -0.058 0.000 0.983 173 R CB -0.492 29.767 30.300 -0.068 0.000 0.874 173 R HN 0.662 nan 8.270 nan 0.000 0.451 174 N N -2.715 115.959 118.700 -0.043 0.000 3.261 174 N HA 0.167 4.757 4.740 -0.250 0.000 0.248 174 N C -0.453 175.051 175.510 -0.010 0.000 1.498 174 N CA -0.180 52.861 53.050 -0.015 0.000 0.884 174 N CB -0.025 38.460 38.487 -0.004 0.000 1.428 174 N HN -0.119 nan 8.380 nan 0.000 0.517 175 F N -0.739 119.224 119.950 0.021 0.000 2.261 175 F HA 0.667 5.044 4.527 -0.250 0.000 0.228 175 F C 1.528 177.362 175.800 0.056 0.000 0.816 175 F CA -0.255 57.772 58.000 0.045 0.000 1.114 175 F CB -1.110 37.930 39.000 0.066 0.000 2.090 175 F HN 0.839 nan 8.300 nan 0.000 0.634 176 S N -0.125 115.627 115.700 0.086 0.000 3.628 176 S HA -0.209 4.110 4.470 -0.250 0.000 0.373 176 S C 0.118 174.789 174.600 0.118 0.000 0.968 176 S CA 0.944 59.210 58.200 0.110 0.000 1.215 176 S CB -2.111 61.150 63.200 0.103 0.000 0.912 176 S HN 0.712 nan 8.310 nan 0.000 0.495 177 N N -0.917 117.859 118.700 0.128 0.000 2.230 177 N HA 0.206 4.796 4.740 -0.250 0.000 0.202 177 N C 1.105 176.689 175.510 0.124 0.000 1.119 177 N CA -0.201 52.878 53.050 0.049 0.000 0.851 177 N CB 0.031 38.495 38.487 -0.039 0.000 0.990 177 N HN 0.528 nan 8.380 nan 0.000 0.497 178 Y N 1.510 121.873 120.300 0.106 0.000 2.165 178 Y HA -0.224 4.170 4.550 -0.260 0.000 0.286 178 Y C 2.178 178.073 175.900 -0.008 0.000 1.155 178 Y CA 1.484 59.639 58.100 0.092 0.000 1.164 178 Y CB 0.049 38.515 38.460 0.010 0.000 0.978 178 Y HN 0.053 nan 8.280 nan 0.000 0.513 179 S N -0.816 114.906 115.700 0.036 0.000 2.406 179 S HA -0.169 4.150 4.470 -0.250 0.000 0.228 179 S C 2.162 176.399 174.600 -0.605 0.000 1.020 179 S CA 1.156 59.170 58.200 -0.310 0.000 0.965 179 S CB -0.535 62.400 63.200 -0.441 0.000 0.798 179 S HN 0.658 nan 8.310 nan 0.000 0.488 180 S N 0.631 116.073 115.700 -0.430 0.000 2.371 180 S HA -0.070 4.250 4.470 -0.250 0.000 0.224 180 S C 1.543 175.898 174.600 -0.408 0.000 1.029 180 S CA 0.510 58.451 58.200 -0.433 0.000 0.978 180 S CB -0.948 62.067 63.200 -0.309 0.000 0.833 180 S HN 0.695 nan 8.310 nan 0.000 0.466 181 W N 1.596 122.673 121.300 -0.373 0.000 2.358 181 W HA -0.074 4.449 4.660 -0.229 0.000 0.303 181 W C 2.737 179.005 176.519 -0.419 0.000 1.208 181 W CA 1.081 58.090 57.345 -0.560 0.000 1.274 181 W CB -0.607 28.451 29.460 -0.671 0.000 1.138 181 W HN 0.529 nan 8.180 nan 0.000 0.515 182 H N -1.476 117.455 119.070 -0.231 0.000 2.319 182 H HA -0.308 4.096 4.556 -0.253 0.000 0.299 182 H C 2.128 177.392 175.328 -0.108 0.000 1.092 182 H CA 2.288 58.206 56.048 -0.218 0.000 1.302 182 H CB -0.900 28.720 29.762 -0.236 0.000 1.373 182 H HN 0.098 nan 8.280 nan 0.000 0.497 183 Y N 1.752 121.787 120.300 -0.441 0.000 2.165 183 Y HA -0.172 4.227 4.550 -0.252 0.000 0.286 183 Y C 2.437 178.183 175.900 -0.256 0.000 1.155 183 Y CA 1.771 59.645 58.100 -0.378 0.000 1.164 183 Y CB -0.445 37.812 38.460 -0.339 0.000 0.978 183 Y HN 0.227 nan 8.280 nan 0.000 0.513 184 R N -0.452 119.962 120.500 -0.144 0.000 2.081 184 R HA -0.149 4.041 4.340 -0.250 0.000 0.235 184 R C 2.572 178.895 176.300 0.040 0.000 1.131 184 R CA 1.660 57.711 56.100 -0.082 0.000 0.960 184 R CB -0.628 29.660 30.300 -0.019 0.000 0.856 184 R HN 0.459 nan 8.270 nan 0.000 0.436 185 S N -0.112 115.588 115.700 -0.000 0.000 2.419 185 S HA -0.150 4.169 4.470 -0.250 0.000 0.233 185 S C 2.053 176.541 174.600 -0.188 0.000 1.016 185 S CA 1.237 59.312 58.200 -0.208 0.000 0.974 185 S CB -0.356 62.410 63.200 -0.723 0.000 0.786 185 S HN 0.379 nan 8.310 nan 0.000 0.492 186 C N 0.444 119.621 119.300 -0.205 0.000 2.512 186 C HA 0.424 4.734 4.460 -0.250 0.000 0.276 186 C C 2.533 177.498 174.990 -0.042 0.000 1.368 186 C CA -0.219 58.732 59.018 -0.111 0.000 1.755 186 C CB -1.314 26.367 27.740 -0.100 0.000 2.008 186 C HN 0.562 nan 8.230 nan 0.000 0.511 187 L N 0.168 121.337 121.223 -0.090 0.000 2.127 187 L HA -0.016 4.174 4.340 -0.250 0.000 0.203 187 L C 2.481 179.345 176.870 -0.010 0.000 1.080 187 L CA 1.061 55.835 54.840 -0.110 0.000 0.768 187 L CB -0.504 41.392 42.059 -0.271 0.000 0.924 187 L HN 0.321 nan 8.230 nan 0.000 0.444 188 L N 0.060 121.327 121.223 0.074 0.000 1.989 188 L HA -0.186 4.004 4.340 -0.250 0.000 0.211 188 L C -0.183 176.807 176.870 0.200 0.000 1.071 188 L CA 1.705 56.653 54.840 0.181 0.000 0.749 188 L CB -1.712 40.508 42.059 0.268 0.000 0.890 188 L HN 0.197 nan 8.230 nan 0.000 0.431 189 P HA -0.198 nan 4.420 nan 0.000 0.218 189 P C 1.422 178.776 177.300 0.091 0.000 1.146 189 P CA 1.335 64.524 63.100 0.149 0.000 0.813 189 P CB 0.019 31.805 31.700 0.144 0.000 0.778 190 Q N -0.615 119.212 119.800 0.046 0.000 2.020 190 Q HA -0.060 4.129 4.340 -0.250 0.000 0.198 190 Q C 1.863 177.834 176.000 -0.048 0.000 0.974 190 Q CA 1.046 56.848 55.803 -0.000 0.000 0.829 190 Q CB -0.566 28.161 28.738 -0.018 0.000 0.894 190 Q HN 0.254 nan 8.270 nan 0.000 0.433 191 L N -1.070 120.089 121.223 -0.107 0.000 2.610 191 L HA 0.005 4.195 4.340 -0.250 0.000 0.232 191 L C 1.498 178.075 176.870 -0.488 0.000 1.149 191 L CA 1.269 55.954 54.840 -0.259 0.000 0.872 191 L CB -1.222 40.667 42.059 -0.282 0.000 0.992 191 L HN 0.250 nan 8.230 nan 0.000 0.447 192 H N 1.619 120.694 119.070 0.008 0.000 2.321 192 H HA 0.030 4.436 4.556 -0.250 0.000 0.300 192 H C -0.340 174.989 175.328 0.003 0.000 1.087 192 H CA 1.528 57.580 56.048 0.007 0.000 1.319 192 H CB -1.391 28.375 29.762 0.007 0.000 1.379 192 H HN 0.476 nan 8.280 nan 0.000 0.501 193 P HA 0.068 nan 4.420 nan 0.000 0.285 193 P C -0.328 177.016 177.300 0.074 0.000 1.372 193 P CA 0.235 63.366 63.100 0.052 0.000 0.764 193 P CB 0.366 32.077 31.700 0.018 0.000 1.744 194 Q N -3.338 116.492 119.800 0.050 0.000 3.059 194 Q HA 0.389 4.579 4.340 -0.250 0.000 0.299 194 Q C -2.792 173.227 176.000 0.031 0.000 0.900 194 Q CA -1.204 54.622 55.803 0.039 0.000 0.813 194 Q CB -1.352 27.409 28.738 0.039 0.000 1.696 194 Q HN 0.144 nan 8.270 nan 0.000 0.504 203 L N 1.981 123.116 121.223 -0.147 0.000 2.408 203 L HA 0.796 4.986 4.340 -0.250 0.000 0.268 203 L C -2.652 174.124 176.870 -0.157 0.000 0.986 203 L CA -2.671 52.079 54.840 -0.151 0.000 0.820 203 L CB 2.038 43.963 42.059 -0.224 0.000 1.303 203 L HN 0.071 nan 8.230 nan 0.000 0.411 204 P HA 0.117 nan 4.420 nan 0.000 0.269 204 P C 0.587 177.789 177.300 -0.162 0.000 1.209 204 P CA -0.115 62.889 63.100 -0.159 0.000 0.776 204 P CB 0.754 32.338 31.700 -0.193 0.000 0.876 205 E N 2.128 122.256 120.200 -0.120 0.000 2.070 205 E HA -0.305 3.895 4.350 -0.250 0.000 0.197 205 E C 1.191 177.730 176.600 -0.102 0.000 1.004 205 E CA 1.645 57.981 56.400 -0.106 0.000 0.805 205 E CB -0.148 29.505 29.700 -0.078 0.000 0.744 205 E HN 0.334 nan 8.360 nan 0.000 0.451 206 N N -0.192 118.451 118.700 -0.097 0.000 2.244 206 N HA -0.114 4.476 4.740 -0.250 0.000 0.183 206 N C 1.718 177.172 175.510 -0.093 0.000 1.016 206 N CA 0.994 53.997 53.050 -0.078 0.000 0.866 206 N CB -0.156 38.297 38.487 -0.056 0.000 0.980 206 N HN 0.061 nan 8.380 nan 0.000 0.430 207 V N 0.919 120.736 119.914 -0.161 0.000 2.295 207 V HA -0.169 3.801 4.120 -0.250 0.000 0.246 207 V C 2.295 178.329 176.094 -0.100 0.000 1.049 207 V CA 1.050 63.249 62.300 -0.169 0.000 1.024 207 V CB -0.566 31.029 31.823 -0.381 0.000 0.648 207 V HN 0.201 nan 8.190 nan 0.000 0.447 208 L N -0.356 120.787 121.223 -0.133 0.000 1.989 208 L HA -0.183 4.007 4.340 -0.250 0.000 0.211 208 L C 2.256 179.077 176.870 -0.081 0.000 1.071 208 L CA 1.938 56.699 54.840 -0.132 0.000 0.749 208 L CB -0.520 41.433 42.059 -0.177 0.000 0.890 208 L HN 0.204 nan 8.230 nan 0.000 0.431 209 L N -0.911 120.272 121.223 -0.067 0.000 2.042 209 L HA -0.286 3.904 4.340 -0.250 0.000 0.210 209 L C 2.578 179.442 176.870 -0.011 0.000 1.076 209 L CA 1.633 56.451 54.840 -0.036 0.000 0.749 209 L CB -0.590 41.449 42.059 -0.034 0.000 0.893 209 L HN 0.259 nan 8.230 nan 0.000 0.432 210 K N -0.503 119.893 120.400 -0.007 0.000 2.097 210 K HA -0.154 4.015 4.320 -0.250 0.000 0.206 210 K C 2.120 178.751 176.600 0.052 0.000 1.049 210 K CA 1.009 57.308 56.287 0.019 0.000 0.933 210 K CB 0.038 32.552 32.500 0.022 0.000 0.717 210 K HN 0.195 nan 8.250 nan 0.000 0.442 211 E N 0.653 120.891 120.200 0.065 0.000 2.107 211 E HA -0.088 4.112 4.350 -0.250 0.000 0.191 211 E C 2.032 178.704 176.600 0.119 0.000 0.982 211 E CA 0.759 57.248 56.400 0.149 0.000 0.809 211 E CB -0.031 29.780 29.700 0.186 0.000 0.756 211 E HN 0.288 nan 8.360 nan 0.000 0.459 212 L N 0.816 122.066 121.223 0.044 0.000 2.083 212 L HA -0.189 4.001 4.340 -0.250 0.000 0.209 212 L C 2.607 179.485 176.870 0.014 0.000 1.083 212 L CA 1.332 56.199 54.840 0.045 0.000 0.752 212 L CB -0.266 41.810 42.059 0.029 0.000 0.899 212 L HN 0.151 nan 8.230 nan 0.000 0.433 213 E N 0.460 120.668 120.200 0.013 0.000 2.047 213 E HA -0.265 3.935 4.350 -0.250 0.000 0.191 213 E C 2.246 178.831 176.600 -0.024 0.000 0.987 213 E CA 1.040 57.436 56.400 -0.007 0.000 0.799 213 E CB -0.072 29.633 29.700 0.009 0.000 0.752 213 E HN 0.278 nan 8.360 nan 0.000 0.449 214 L N 0.482 121.725 121.223 0.033 0.000 2.042 214 L HA -0.149 4.041 4.340 -0.250 0.000 0.210 214 L C 2.394 179.302 176.870 0.064 0.000 1.076 214 L CA 1.458 56.346 54.840 0.080 0.000 0.749 214 L CB -0.451 41.710 42.059 0.169 0.000 0.893 214 L HN 0.173 nan 8.230 nan 0.000 0.432 215 V N -0.526 119.369 119.914 -0.031 0.000 2.488 215 V HA -0.266 3.703 4.120 -0.250 0.000 0.246 215 V C 2.507 178.108 176.094 -0.823 0.000 1.046 215 V CA 1.888 63.993 62.300 -0.324 0.000 1.053 215 V CB -0.171 31.490 31.823 -0.271 0.000 0.679 215 V HN 0.837 nan 8.190 nan 0.000 0.458 216 Q N -0.427 118.864 119.800 -0.848 0.000 2.119 216 Q HA -0.226 3.964 4.340 -0.250 0.000 0.201 216 Q C 1.892 177.375 176.000 -0.862 0.000 0.972 216 Q CA 2.056 56.997 55.803 -1.437 0.000 0.847 216 Q CB -0.340 28.042 28.738 -0.594 0.000 0.903 216 Q HN 0.619 nan 8.270 nan 0.000 0.433 217 N N 1.273 119.761 118.700 -0.352 0.000 2.037 217 N HA -0.215 4.375 4.740 -0.250 0.000 0.196 217 N C 1.755 177.142 175.510 -0.206 0.000 1.034 217 N CA 1.950 54.911 53.050 -0.148 0.000 0.861 217 N CB -0.718 37.730 38.487 -0.064 0.000 1.039 217 N HN 0.474 nan 8.380 nan 0.000 0.427 218 A N 1.003 123.661 122.820 -0.270 0.000 1.858 218 A HA -0.137 4.032 4.320 -0.250 0.000 0.216 218 A C 1.934 179.374 177.584 -0.240 0.000 1.190 218 A CA 1.717 53.664 52.037 -0.150 0.000 0.617 218 A CB -1.069 17.947 19.000 0.027 0.000 0.827 218 A HN 0.439 nan 8.150 nan 0.000 0.443 219 F N -2.536 117.091 119.950 -0.539 0.000 2.661 219 F HA 0.229 4.647 4.527 -0.183 0.000 0.298 219 F C 1.192 176.649 175.800 -0.572 0.000 1.137 219 F CA -0.241 57.281 58.000 -0.797 0.000 1.454 219 F CB -0.871 37.086 39.000 -1.738 0.000 1.103 219 F HN 0.088 nan 8.300 nan 0.000 0.577 220 F N 0.645 120.600 119.950 0.008 0.000 2.754 220 F HA 0.137 4.517 4.527 -0.245 0.000 0.297 220 F C 2.177 178.006 175.800 0.048 0.000 1.122 220 F CA 0.556 58.605 58.000 0.082 0.000 1.400 220 F CB -1.127 37.895 39.000 0.038 0.000 1.117 220 F HN -0.051 nan 8.300 nan 0.000 0.587 221 T N -1.424 113.210 114.554 0.133 0.000 2.851 221 T HA -0.097 4.103 4.350 -0.250 0.000 0.262 221 T C 0.303 175.064 174.700 0.101 0.000 1.043 221 T CA 1.372 63.530 62.100 0.096 0.000 1.140 221 T CB -0.128 68.768 68.868 0.046 0.000 0.872 221 T HN -0.008 nan 8.240 nan 0.000 0.446 222 D N 0.566 121.020 120.400 0.091 0.000 2.330 222 D HA 0.289 4.778 4.640 -0.250 0.000 0.249 222 D C -2.408 173.981 176.300 0.148 0.000 1.306 222 D CA -2.259 51.809 54.000 0.113 0.000 0.956 222 D CB 1.534 42.388 40.800 0.090 0.000 1.261 222 D HN -0.084 nan 8.370 nan 0.000 0.544 223 P HA -0.030 nan 4.420 nan 0.000 0.228 223 P C 0.773 178.323 177.300 0.416 0.000 1.151 223 P CA 0.467 63.794 63.100 0.379 0.000 0.770 223 P CB 0.291 32.218 31.700 0.379 0.000 0.786 224 N N -0.249 118.610 118.700 0.265 0.000 2.573 224 N HA -0.104 4.486 4.740 -0.250 0.000 0.187 224 N C 0.197 175.809 175.510 0.170 0.000 1.107 224 N CA 0.948 54.136 53.050 0.230 0.000 0.918 224 N CB -0.600 37.991 38.487 0.174 0.000 0.966 224 N HN 0.235 nan 8.380 nan 0.000 0.448 225 D N 0.121 120.610 120.400 0.147 0.000 2.462 225 D HA 0.043 4.533 4.640 -0.250 0.000 0.249 225 D C 1.078 177.378 176.300 0.001 0.000 1.117 225 D CA -0.522 53.523 54.000 0.076 0.000 0.900 225 D CB 0.380 41.214 40.800 0.058 0.000 1.039 225 D HN 0.182 nan 8.370 nan 0.000 0.516 226 Q N 2.056 121.804 119.800 -0.086 0.000 2.291 226 Q HA -0.169 4.021 4.340 -0.250 0.000 0.205 226 Q C 1.132 177.146 176.000 0.023 0.000 0.970 226 Q CA 1.397 56.974 55.803 -0.376 0.000 0.876 226 Q CB -0.183 28.221 28.738 -0.557 0.000 0.935 226 Q HN 0.395 nan 8.270 nan 0.000 0.455 227 S N 0.960 116.766 115.700 0.176 0.000 2.383 227 S HA -0.040 4.280 4.470 -0.250 0.000 0.227 227 S C 2.190 176.738 174.600 -0.087 0.000 1.026 227 S CA 0.799 59.161 58.200 0.271 0.000 0.981 227 S CB -0.412 63.008 63.200 0.366 0.000 0.818 227 S HN 0.522 nan 8.310 nan 0.000 0.472 228 A N 0.711 123.373 122.820 -0.264 0.000 1.969 228 A HA 0.074 4.244 4.320 -0.250 0.000 0.218 228 A C 1.875 179.299 177.584 -0.268 0.000 1.169 228 A CA 1.033 52.724 52.037 -0.577 0.000 0.635 228 A CB -1.181 17.528 19.000 -0.486 0.000 0.810 228 A HN 0.769 nan 8.150 nan 0.000 0.445 229 W N -1.559 119.651 121.300 -0.149 0.000 2.418 229 W HA -0.003 4.604 4.660 -0.088 0.000 0.292 229 W C 1.928 178.407 176.519 -0.066 0.000 1.213 229 W CA 0.350 57.583 57.345 -0.186 0.000 1.283 229 W CB -0.515 28.711 29.460 -0.390 0.000 1.119 229 W HN 0.326 nan 8.180 nan 0.000 0.542 230 F N -1.326 118.722 119.950 0.164 0.000 2.102 230 F HA -0.255 4.168 4.527 -0.173 0.000 0.298 230 F C 2.384 178.281 175.800 0.163 0.000 1.105 230 F CA 1.662 59.778 58.000 0.193 0.000 1.239 230 F CB -1.105 38.044 39.000 0.249 0.000 0.991 230 F HN -0.158 nan 8.300 nan 0.000 0.474 231 Y N -0.183 120.163 120.300 0.077 0.000 2.181 231 Y HA -0.307 4.090 4.550 -0.255 0.000 0.288 231 Y C 2.873 178.840 175.900 0.112 0.000 1.146 231 Y CA 2.112 60.204 58.100 -0.014 0.000 1.164 231 Y CB -0.817 37.376 38.460 -0.445 0.000 0.982 231 Y HN 0.133 nan 8.280 nan 0.000 0.515 232 H N 0.368 119.465 119.070 0.045 0.000 2.353 232 H HA -0.179 4.216 4.556 -0.268 0.000 0.300 232 H C 2.469 177.822 175.328 0.041 0.000 1.090 232 H CA 1.860 57.927 56.048 0.031 0.000 1.327 232 H CB -0.098 29.759 29.762 0.158 0.000 1.383 232 H HN 0.336 nan 8.280 nan 0.000 0.508 233 R N -0.395 120.191 120.500 0.144 0.000 2.091 233 R HA -0.200 3.990 4.340 -0.250 0.000 0.238 233 R C 2.402 178.733 176.300 0.052 0.000 1.136 233 R CA 1.946 58.101 56.100 0.091 0.000 0.959 233 R CB -0.564 29.839 30.300 0.172 0.000 0.856 233 R HN 0.390 nan 8.270 nan 0.000 0.437 234 W N 1.132 122.371 121.300 -0.103 0.000 2.355 234 W HA -0.162 4.340 4.660 -0.262 0.000 0.309 234 W C 1.538 177.914 176.519 -0.238 0.000 1.206 234 W CA 1.373 58.629 57.345 -0.148 0.000 1.284 234 W CB -0.448 28.912 29.460 -0.167 0.000 1.145 234 W HN 0.046 nan 8.180 nan 0.000 0.502 235 L N 0.099 121.041 121.223 -0.467 0.000 2.042 235 L HA -0.264 3.926 4.340 -0.250 0.000 0.210 235 L C 2.430 178.997 176.870 -0.506 0.000 1.076 235 L CA 0.931 55.382 54.840 -0.650 0.000 0.749 235 L CB -1.162 40.599 42.059 -0.497 0.000 0.893 235 L HN 0.048 nan 8.230 nan 0.000 0.432 236 L N -0.010 120.957 121.223 -0.426 0.000 2.191 236 L HA -0.115 4.074 4.340 -0.250 0.000 0.212 236 L C 2.326 179.054 176.870 -0.236 0.000 1.103 236 L CA 1.860 56.513 54.840 -0.311 0.000 0.769 236 L CB -1.250 40.654 42.059 -0.258 0.000 0.908 236 L HN 0.200 nan 8.230 nan 0.000 0.438 237 G N -2.415 106.238 108.800 -0.246 0.000 3.042 237 G HA2 0.170 3.980 3.960 -0.250 0.000 0.212 237 G HA3 0.170 3.980 3.960 -0.250 0.000 0.212 237 G C 1.264 176.000 174.900 -0.273 0.000 1.166 237 G CA 0.478 45.462 45.100 -0.193 0.000 0.767 237 G HN 0.404 nan 8.290 nan 0.000 0.546 238 A N 0.231 122.784 122.820 -0.445 0.000 2.345 238 A HA 0.612 4.782 4.320 -0.250 0.000 0.225 238 A C 1.391 178.777 177.584 -0.329 0.000 1.243 238 A CA 0.465 52.200 52.037 -0.502 0.000 0.875 238 A CB -0.042 18.402 19.000 -0.926 0.000 0.929 238 A HN 0.415 nan 8.150 nan 0.000 0.502 239 G N -1.018 107.631 108.800 -0.251 0.000 2.557 239 G HA2 0.363 4.173 3.960 -0.250 0.000 0.292 239 G HA3 0.363 4.173 3.960 -0.250 0.000 0.292 239 G C 1.058 175.880 174.900 -0.130 0.000 1.237 239 G CA 0.459 45.450 45.100 -0.182 0.000 0.978 239 G HN 0.558 nan 8.290 nan 0.000 0.498 240 S N -1.343 114.296 115.700 -0.102 0.000 2.522 240 S HA 0.387 4.707 4.470 -0.250 0.000 0.227 240 S C 1.362 175.925 174.600 -0.062 0.000 0.986 240 S CA 0.799 58.955 58.200 -0.073 0.000 0.929 240 S CB -0.621 62.542 63.200 -0.061 0.000 0.769 240 S HN 2.407 nan 8.310 nan 0.000 0.529 241 G N 1.338 110.096 108.800 -0.071 0.000 2.685 241 G HA2 -0.085 3.725 3.960 -0.250 0.000 0.387 241 G HA3 -0.085 3.725 3.960 -0.250 0.000 0.387 241 G C -0.791 174.081 174.900 -0.046 0.000 1.324 241 G CA -0.398 44.666 45.100 -0.061 0.000 0.878 241 G HN 0.691 nan 8.290 nan 0.000 0.527 242 R N -0.728 119.749 120.500 -0.038 0.000 2.562 242 R HA 0.586 4.776 4.340 -0.250 0.000 0.298 242 R C -0.966 175.323 176.300 -0.018 0.000 0.961 242 R CA -0.338 55.746 56.100 -0.027 0.000 0.881 242 R CB 1.144 31.429 30.300 -0.026 0.000 1.159 242 R HN 0.869 nan 8.270 nan 0.000 0.450 243 C N 5.149 124.441 119.300 -0.013 0.000 2.250 243 C HA 0.247 4.557 4.460 -0.250 0.000 0.380 243 C C 0.930 175.910 174.990 -0.017 0.000 1.075 243 C CA -0.510 58.500 59.018 -0.013 0.000 1.577 243 C CB -0.714 27.021 27.740 -0.007 0.000 1.608 243 C HN 0.821 nan 8.230 nan 0.000 0.477 244 E N 1.570 121.757 120.200 -0.022 0.000 2.496 244 E HA 0.166 4.366 4.350 -0.250 0.000 0.202 244 E C -0.182 176.402 176.600 -0.027 0.000 1.021 244 E CA -0.347 56.039 56.400 -0.024 0.000 1.015 244 E CB 0.191 29.875 29.700 -0.026 0.000 1.102 244 E HN 0.637 nan 8.360 nan 0.000 0.452 245 L N 3.311 124.519 121.223 -0.024 0.000 2.654 245 L HA -0.008 4.182 4.340 -0.250 0.000 0.271 245 L C 0.847 177.705 176.870 -0.020 0.000 1.169 245 L CA -0.056 54.769 54.840 -0.024 0.000 0.947 245 L CB 0.059 42.109 42.059 -0.016 0.000 1.232 245 L HN 0.317 nan 8.230 nan 0.000 0.486 246 S N 2.416 118.102 115.700 -0.023 0.000 2.587 246 S HA 0.031 4.351 4.470 -0.250 0.000 0.260 246 S C 1.251 175.843 174.600 -0.013 0.000 1.353 246 S CA -0.270 57.919 58.200 -0.019 0.000 0.995 246 S CB 1.474 64.660 63.200 -0.023 0.000 0.912 246 S HN 0.518 nan 8.310 nan 0.000 0.568 247 V N -0.388 119.520 119.914 -0.010 0.000 2.548 247 V HA -0.073 3.897 4.120 -0.250 0.000 0.249 247 V C 2.182 178.273 176.094 -0.004 0.000 1.055 247 V CA 2.127 64.424 62.300 -0.005 0.000 1.065 247 V CB -1.238 30.583 31.823 -0.004 0.000 0.681 247 V HN 1.021 nan 8.190 nan 0.000 0.462 248 E N 0.484 120.679 120.200 -0.008 0.000 2.047 248 E HA -0.264 3.936 4.350 -0.250 0.000 0.191 248 E C 2.325 178.920 176.600 -0.008 0.000 0.987 248 E CA 1.593 57.989 56.400 -0.008 0.000 0.799 248 E CB -0.189 29.505 29.700 -0.012 0.000 0.752 248 E HN 0.717 nan 8.360 nan 0.000 0.449 249 K N 0.121 120.512 120.400 -0.016 0.000 2.057 249 K HA -0.126 4.044 4.320 -0.250 0.000 0.206 249 K C 2.342 178.936 176.600 -0.009 0.000 1.050 249 K CA 1.331 57.606 56.287 -0.020 0.000 0.935 249 K CB -0.225 32.254 32.500 -0.035 0.000 0.715 249 K HN -0.010 nan 8.250 nan 0.000 0.439 250 S N -0.177 115.520 115.700 -0.005 0.000 2.365 250 S HA -0.164 4.156 4.470 -0.250 0.000 0.225 250 S C 1.746 176.356 174.600 0.015 0.000 1.039 250 S CA 2.180 60.384 58.200 0.007 0.000 1.033 250 S CB -0.470 62.736 63.200 0.010 0.000 0.887 250 S HN 0.480 nan 8.310 nan 0.000 0.447 251 T N 1.451 116.012 114.554 0.013 0.000 2.737 251 T HA -0.041 4.159 4.350 -0.250 0.000 0.265 251 T C 1.862 176.575 174.700 0.022 0.000 1.038 251 T CA 1.401 63.512 62.100 0.017 0.000 1.144 251 T CB -0.580 68.296 68.868 0.012 0.000 0.866 251 T HN 0.257 nan 8.240 nan 0.000 0.434 252 V N 1.646 121.571 119.914 0.019 0.000 2.287 252 V HA -0.157 3.813 4.120 -0.250 0.000 0.248 252 V C 2.487 178.608 176.094 0.046 0.000 1.053 252 V CA 1.629 63.946 62.300 0.029 0.000 1.027 252 V CB -0.666 31.169 31.823 0.019 0.000 0.646 252 V HN 0.442 nan 8.190 nan 0.000 0.447 253 L N -0.820 120.423 121.223 0.033 0.000 2.093 253 L HA -0.156 4.034 4.340 -0.250 0.000 0.208 253 L C 2.732 179.621 176.870 0.032 0.000 1.085 253 L CA 1.178 56.041 54.840 0.038 0.000 0.755 253 L CB -0.677 41.387 42.059 0.008 0.000 0.904 253 L HN 0.313 nan 8.230 nan 0.000 0.435 254 Q N -0.357 119.459 119.800 0.027 0.000 2.084 254 Q HA -0.198 3.992 4.340 -0.250 0.000 0.202 254 Q C 2.526 178.547 176.000 0.035 0.000 0.978 254 Q CA 1.961 57.781 55.803 0.027 0.000 0.844 254 Q CB -0.384 28.380 28.738 0.044 0.000 0.898 254 Q HN 0.515 nan 8.270 nan 0.000 0.426 255 S N 0.506 116.232 115.700 0.043 0.000 2.383 255 S HA -0.135 4.184 4.470 -0.250 0.000 0.227 255 S C 1.701 176.349 174.600 0.080 0.000 1.026 255 S CA 0.938 59.166 58.200 0.046 0.000 0.981 255 S CB 0.006 63.229 63.200 0.038 0.000 0.818 255 S HN 0.323 nan 8.310 nan 0.000 0.472 256 E N 0.302 120.572 120.200 0.116 0.000 2.085 256 E HA -0.139 4.061 4.350 -0.250 0.000 0.194 256 E C 2.032 178.731 176.600 0.166 0.000 0.994 256 E CA 1.322 57.841 56.400 0.199 0.000 0.801 256 E CB -0.306 29.530 29.700 0.227 0.000 0.743 256 E HN 0.470 nan 8.360 nan 0.000 0.453 257 L N 1.609 122.875 121.223 0.071 0.000 2.017 257 L HA -0.184 4.006 4.340 -0.250 0.000 0.208 257 L C 1.954 178.838 176.870 0.023 0.000 1.073 257 L CA 1.853 56.693 54.840 0.000 0.000 0.745 257 L CB -0.282 41.725 42.059 -0.086 0.000 0.894 257 L HN -0.042 nan 8.230 nan 0.000 0.432 258 E N -0.517 119.704 120.200 0.036 0.000 2.107 258 E HA -0.099 4.101 4.350 -0.250 0.000 0.191 258 E C 2.283 178.906 176.600 0.039 0.000 0.982 258 E CA 1.237 57.657 56.400 0.033 0.000 0.809 258 E CB -0.353 29.362 29.700 0.024 0.000 0.756 258 E HN 0.504 nan 8.360 nan 0.000 0.459 259 S N 0.481 116.213 115.700 0.053 0.000 2.382 259 S HA -0.136 4.183 4.470 -0.250 0.000 0.228 259 S C 2.169 176.882 174.600 0.188 0.000 1.027 259 S CA 0.908 59.105 58.200 -0.004 0.000 0.991 259 S CB -0.310 62.838 63.200 -0.088 0.000 0.823 259 S HN 0.333 nan 8.310 nan 0.000 0.469 260 C N 1.647 121.132 119.300 0.309 0.000 2.440 260 C HA 0.022 4.331 4.460 -0.250 0.000 0.278 260 C C 2.573 177.662 174.990 0.165 0.000 1.295 260 C CA 0.450 59.646 59.018 0.296 0.000 1.738 260 C CB -0.900 26.936 27.740 0.160 0.000 1.987 260 C HN 0.576 nan 8.230 nan 0.000 0.492 261 K N 0.857 121.319 120.400 0.103 0.000 2.057 261 K HA -0.102 4.068 4.320 -0.250 0.000 0.206 261 K C 2.412 179.068 176.600 0.093 0.000 1.050 261 K CA 1.842 58.187 56.287 0.097 0.000 0.935 261 K CB -0.296 32.253 32.500 0.081 0.000 0.715 261 K HN 0.626 nan 8.250 nan 0.000 0.439 262 E N 1.604 121.845 120.200 0.068 0.000 2.049 262 E HA -0.216 3.984 4.350 -0.250 0.000 0.198 262 E C 1.847 178.496 176.600 0.082 0.000 1.007 262 E CA 1.689 58.116 56.400 0.045 0.000 0.809 262 E CB -0.973 28.718 29.700 -0.016 0.000 0.749 262 E HN 0.224 nan 8.360 nan 0.000 0.450 263 L N 0.703 122.014 121.223 0.147 0.000 2.127 263 L HA -0.163 4.027 4.340 -0.250 0.000 0.211 263 L C 2.676 179.644 176.870 0.164 0.000 1.089 263 L CA 2.746 57.720 54.840 0.223 0.000 0.757 263 L CB -0.393 41.935 42.059 0.447 0.000 0.899 263 L HN 0.575 nan 8.230 nan 0.000 0.434 264 Q N -0.539 119.341 119.800 0.133 0.000 2.124 264 Q HA -0.246 3.943 4.340 -0.250 0.000 0.202 264 Q C 1.931 177.975 176.000 0.074 0.000 0.977 264 Q CA 2.036 57.896 55.803 0.095 0.000 0.850 264 Q CB -0.042 28.762 28.738 0.111 0.000 0.901 264 Q HN 0.704 nan 8.270 nan 0.000 0.429 265 E N 0.270 120.513 120.200 0.072 0.000 2.047 265 E HA -0.177 4.023 4.350 -0.250 0.000 0.191 265 E C 2.137 178.770 176.600 0.055 0.000 0.987 265 E CA 1.283 57.715 56.400 0.053 0.000 0.799 265 E CB -0.113 29.614 29.700 0.046 0.000 0.752 265 E HN 0.379 nan 8.360 nan 0.000 0.449 266 L N 0.707 121.972 121.223 0.070 0.000 2.141 266 L HA -0.083 4.107 4.340 -0.250 0.000 0.209 266 L C 0.833 177.750 176.870 0.078 0.000 1.094 266 L CA 0.819 55.704 54.840 0.074 0.000 0.763 266 L CB -0.075 42.039 42.059 0.091 0.000 0.908 266 L HN 0.007 nan 8.230 nan 0.000 0.437 267 E N -0.487 119.765 120.200 0.088 0.000 3.108 267 E HA 0.201 4.401 4.350 -0.250 0.000 0.228 267 E C -2.023 174.609 176.600 0.054 0.000 1.176 267 E CA -1.384 55.065 56.400 0.082 0.000 0.881 267 E CB 1.140 30.910 29.700 0.118 0.000 1.354 267 E HN 0.092 nan 8.360 nan 0.000 0.400 268 P HA -0.025 nan 4.420 nan 0.000 0.237 268 P C 0.952 178.250 177.300 -0.004 0.000 1.178 268 P CA 0.792 63.901 63.100 0.015 0.000 0.766 268 P CB 0.326 32.033 31.700 0.011 0.000 0.876 269 E N -0.448 119.754 120.200 0.002 0.000 2.463 269 E HA 0.018 4.218 4.350 -0.250 0.000 0.193 269 E C 0.616 177.196 176.600 -0.034 0.000 1.041 269 E CA -0.218 56.172 56.400 -0.016 0.000 0.879 269 E CB -0.826 28.874 29.700 0.001 0.000 0.997 269 E HN 0.118 nan 8.360 nan 0.000 0.478 270 N N 1.149 119.833 118.700 -0.027 0.000 2.415 270 N HA 0.037 4.626 4.740 -0.250 0.000 0.246 270 N C 0.981 176.378 175.510 -0.188 0.000 1.078 270 N CA 0.250 53.272 53.050 -0.048 0.000 0.942 270 N CB 1.414 39.917 38.487 0.027 0.000 1.140 270 N HN 0.326 nan 8.380 nan 0.000 0.501 271 K N 3.695 123.891 120.400 -0.341 0.000 2.228 271 K HA 0.005 4.175 4.320 -0.250 0.000 0.202 271 K C 1.275 177.496 176.600 -0.631 0.000 1.051 271 K CA 0.985 56.980 56.287 -0.488 0.000 0.960 271 K CB -0.225 31.931 32.500 -0.573 0.000 0.743 271 K HN 0.465 nan 8.250 nan 0.000 0.458 272 W N 0.474 121.403 121.300 -0.618 0.000 2.388 272 W HA -0.059 4.427 4.660 -0.290 0.000 0.294 272 W C 2.404 178.125 176.519 -1.330 0.000 1.212 272 W CA 0.497 57.190 57.345 -1.087 0.000 1.271 272 W CB -0.904 27.471 29.460 -1.809 0.000 1.126 272 W HN 0.286 nan 8.180 nan 0.000 0.535 273 C N 0.424 119.178 119.300 -0.911 0.000 2.446 273 C HA -0.112 4.197 4.460 -0.250 0.000 0.277 273 C C 2.582 177.362 174.990 -0.350 0.000 1.275 273 C CA 0.985 59.611 59.018 -0.654 0.000 1.727 273 C CB -1.288 26.299 27.740 -0.255 0.000 2.010 273 C HN 0.328 nan 8.230 nan 0.000 0.486 274 L N 0.343 121.406 121.223 -0.266 0.000 2.046 274 L HA -0.135 4.054 4.340 -0.250 0.000 0.208 274 L C 2.694 179.428 176.870 -0.227 0.000 1.077 274 L CA 1.349 56.102 54.840 -0.145 0.000 0.747 274 L CB -0.796 41.218 42.059 -0.074 0.000 0.896 274 L HN 0.427 nan 8.230 nan 0.000 0.432 275 L N -0.505 120.552 121.223 -0.276 0.000 2.046 275 L HA -0.208 3.982 4.340 -0.250 0.000 0.208 275 L C 2.550 179.309 176.870 -0.185 0.000 1.077 275 L CA 1.669 56.370 54.840 -0.230 0.000 0.747 275 L CB -0.318 41.618 42.059 -0.205 0.000 0.896 275 L HN 0.316 nan 8.230 nan 0.000 0.432 276 T N 0.247 114.679 114.554 -0.203 0.000 2.821 276 T HA -0.166 4.033 4.350 -0.250 0.000 0.267 276 T C 1.863 176.489 174.700 -0.123 0.000 1.046 276 T CA 1.418 63.464 62.100 -0.092 0.000 1.139 276 T CB -0.207 68.621 68.868 -0.067 0.000 0.871 276 T HN 0.241 nan 8.240 nan 0.000 0.454 277 I N 0.679 121.109 120.570 -0.233 0.000 2.151 277 I HA -0.196 3.824 4.170 -0.250 0.000 0.243 277 I C 2.197 178.077 176.117 -0.395 0.000 1.080 277 I CA 1.449 62.531 61.300 -0.364 0.000 1.339 277 I CB -0.390 37.242 38.000 -0.614 0.000 1.039 277 I HN 0.216 nan 8.210 nan 0.000 0.409 278 I N 0.179 120.527 120.570 -0.371 0.000 2.163 278 I HA -0.322 3.698 4.170 -0.250 0.000 0.243 278 I C 2.404 178.409 176.117 -0.186 0.000 1.085 278 I CA 1.519 62.647 61.300 -0.288 0.000 1.347 278 I CB -0.337 37.460 38.000 -0.338 0.000 1.044 278 I HN 0.195 nan 8.210 nan 0.000 0.408 279 L N -0.096 121.058 121.223 -0.116 0.000 2.046 279 L HA -0.222 3.968 4.340 -0.250 0.000 0.208 279 L C 2.516 179.321 176.870 -0.108 0.000 1.077 279 L CA 1.311 56.112 54.840 -0.065 0.000 0.747 279 L CB -0.520 41.551 42.059 0.020 0.000 0.896 279 L HN 0.279 nan 8.230 nan 0.000 0.432 280 L N -1.104 120.052 121.223 -0.112 0.000 2.056 280 L HA -0.216 3.974 4.340 -0.250 0.000 0.207 280 L C 2.654 179.396 176.870 -0.213 0.000 1.078 280 L CA 1.272 56.041 54.840 -0.119 0.000 0.749 280 L CB -0.307 41.699 42.059 -0.089 0.000 0.901 280 L HN 0.281 nan 8.230 nan 0.000 0.433 281 M N -1.235 118.177 119.600 -0.314 0.000 2.159 281 M HA -0.169 4.160 4.480 -0.250 0.000 0.263 281 M C 2.428 178.610 176.300 -0.197 0.000 1.063 281 M CA 1.395 56.447 55.300 -0.415 0.000 1.110 281 M CB -0.298 32.018 32.600 -0.473 0.000 1.374 281 M HN 0.128 nan 8.290 nan 0.000 0.411 282 R N 0.180 120.549 120.500 -0.219 0.000 2.091 282 R HA -0.110 4.080 4.340 -0.250 0.000 0.238 282 R C 2.178 178.387 176.300 -0.153 0.000 1.136 282 R CA 1.821 57.774 56.100 -0.246 0.000 0.959 282 R CB -0.969 29.080 30.300 -0.419 0.000 0.856 282 R HN 0.415 nan 8.270 nan 0.000 0.437 283 A N 0.534 123.275 122.820 -0.132 0.000 2.015 283 A HA -0.049 4.121 4.320 -0.250 0.000 0.219 283 A C 2.302 179.854 177.584 -0.053 0.000 1.163 283 A CA 0.871 52.853 52.037 -0.091 0.000 0.646 283 A CB -0.243 18.703 19.000 -0.091 0.000 0.806 283 A HN 0.158 nan 8.150 nan 0.000 0.448 284 L N -1.554 119.646 121.223 -0.039 0.000 2.062 284 L HA 0.117 4.307 4.340 -0.250 0.000 0.202 284 L C 0.274 177.206 176.870 0.104 0.000 1.079 284 L CA 0.952 55.816 54.840 0.039 0.000 0.755 284 L CB 0.194 42.285 42.059 0.053 0.000 0.913 284 L HN 0.285 nan 8.230 nan 0.000 0.445 285 D N -2.231 118.281 120.400 0.186 0.000 2.312 285 D HA 0.130 4.620 4.640 -0.250 0.000 0.229 285 D C -2.167 174.233 176.300 0.166 0.000 1.337 285 D CA -1.119 52.975 54.000 0.157 0.000 0.964 285 D CB 1.470 42.340 40.800 0.117 0.000 1.456 285 D HN -0.226 nan 8.370 nan 0.000 0.547 286 P HA -0.116 nan 4.420 nan 0.000 0.216 286 P C 1.800 179.138 177.300 0.063 0.000 1.157 286 P CA 1.022 64.140 63.100 0.030 0.000 0.880 286 P CB 0.480 32.169 31.700 -0.019 0.000 0.791 287 L N -2.071 119.180 121.223 0.047 0.000 2.095 287 L HA -0.095 4.095 4.340 -0.250 0.000 0.204 287 L C 2.423 179.298 176.870 0.008 0.000 1.080 287 L CA 0.721 55.581 54.840 0.033 0.000 0.759 287 L CB -1.021 41.062 42.059 0.041 0.000 0.914 287 L HN -0.031 nan 8.230 nan 0.000 0.439 288 L N -0.557 120.643 121.223 -0.038 0.000 2.079 288 L HA -0.241 3.948 4.340 -0.250 0.000 0.210 288 L C 1.693 178.419 176.870 -0.241 0.000 1.081 288 L CA 1.963 56.694 54.840 -0.181 0.000 0.752 288 L CB -0.491 41.379 42.059 -0.315 0.000 0.896 288 L HN 0.170 nan 8.230 nan 0.000 0.433 289 Y N -1.191 119.117 120.300 0.013 0.000 2.571 289 Y HA 0.106 4.515 4.550 -0.235 0.000 0.275 289 Y C 2.069 177.993 175.900 0.040 0.000 1.179 289 Y CA 0.073 58.185 58.100 0.020 0.000 1.242 289 Y CB -0.024 38.434 38.460 -0.004 0.000 1.126 289 Y HN 0.302 nan 8.280 nan 0.000 0.524 290 E N 1.567 121.852 120.200 0.142 0.000 2.070 290 E HA -0.303 3.896 4.350 -0.250 0.000 0.197 290 E C 2.291 178.974 176.600 0.139 0.000 1.004 290 E CA 1.765 58.240 56.400 0.126 0.000 0.805 290 E CB 0.092 29.836 29.700 0.074 0.000 0.744 290 E HN 0.470 nan 8.360 nan 0.000 0.451 291 K N 0.416 120.885 120.400 0.115 0.000 2.026 291 K HA -0.223 3.947 4.320 -0.250 0.000 0.208 291 K C 1.865 178.556 176.600 0.153 0.000 1.048 291 K CA 1.869 58.222 56.287 0.109 0.000 0.929 291 K CB -0.047 32.498 32.500 0.075 0.000 0.713 291 K HN 0.006 nan 8.250 nan 0.000 0.439 292 E N 0.317 120.637 120.200 0.201 0.000 2.110 292 E HA -0.106 4.094 4.350 -0.250 0.000 0.193 292 E C 1.974 178.768 176.600 0.323 0.000 0.988 292 E CA 1.834 58.397 56.400 0.271 0.000 0.804 292 E CB -0.304 29.590 29.700 0.325 0.000 0.745 292 E HN 0.349 nan 8.360 nan 0.000 0.458 293 T N 0.935 115.641 114.554 0.253 0.000 2.684 293 T HA -0.137 4.063 4.350 -0.250 0.000 0.267 293 T C 1.806 176.718 174.700 0.354 0.000 1.036 293 T CA 1.011 63.257 62.100 0.243 0.000 1.148 293 T CB -0.258 68.753 68.868 0.238 0.000 0.863 293 T HN 0.083 nan 8.240 nan 0.000 0.436 294 L N 0.589 122.000 121.223 0.314 0.000 2.093 294 L HA -0.124 4.066 4.340 -0.250 0.000 0.208 294 L C 2.901 179.905 176.870 0.223 0.000 1.085 294 L CA 1.301 56.319 54.840 0.296 0.000 0.755 294 L CB -0.586 41.573 42.059 0.165 0.000 0.904 294 L HN 0.321 nan 8.230 nan 0.000 0.435 295 Q N -0.952 118.938 119.800 0.151 0.000 2.096 295 Q HA -0.234 3.956 4.340 -0.250 0.000 0.204 295 Q C 2.134 178.109 176.000 -0.042 0.000 0.982 295 Q CA 1.861 57.682 55.803 0.030 0.000 0.850 295 Q CB -0.223 28.500 28.738 -0.025 0.000 0.901 295 Q HN 0.470 nan 8.270 nan 0.000 0.422 296 Y N -0.938 119.370 120.300 0.012 0.000 2.293 296 Y HA -0.187 4.210 4.550 -0.256 0.000 0.291 296 Y C 1.824 177.660 175.900 -0.106 0.000 1.137 296 Y CA 0.939 58.991 58.100 -0.080 0.000 1.202 296 Y CB -0.072 38.294 38.460 -0.157 0.000 0.990 296 Y HN 0.073 nan 8.280 nan 0.000 0.537 297 F N -0.498 119.518 119.950 0.109 0.000 2.126 297 F HA -0.271 4.148 4.527 -0.181 0.000 0.299 297 F C 2.491 178.284 175.800 -0.013 0.000 1.096 297 F CA 1.765 59.785 58.000 0.033 0.000 1.255 297 F CB -0.758 38.251 39.000 0.014 0.000 0.997 297 F HN -0.125 nan 8.300 nan 0.000 0.479 298 S N -1.021 114.771 115.700 0.153 0.000 2.371 298 S HA -0.144 4.176 4.470 -0.250 0.000 0.224 298 S C 2.072 176.670 174.600 -0.003 0.000 1.029 298 S CA 1.625 59.858 58.200 0.055 0.000 0.978 298 S CB -0.618 62.595 63.200 0.023 0.000 0.833 298 S HN 0.367 nan 8.310 nan 0.000 0.466 299 T N 2.995 117.519 114.554 -0.051 0.000 2.708 299 T HA 0.017 4.217 4.350 -0.250 0.000 0.266 299 T C 1.741 176.408 174.700 -0.055 0.000 1.037 299 T CA 0.816 62.865 62.100 -0.085 0.000 1.146 299 T CB -0.434 68.328 68.868 -0.176 0.000 0.865 299 T HN 0.200 nan 8.240 nan 0.000 0.435 300 L N 0.438 121.639 121.223 -0.037 0.000 2.017 300 L HA -0.146 4.044 4.340 -0.250 0.000 0.208 300 L C 2.548 179.397 176.870 -0.036 0.000 1.073 300 L CA 1.685 56.494 54.840 -0.053 0.000 0.745 300 L CB -0.272 41.744 42.059 -0.072 0.000 0.894 300 L HN 0.249 nan 8.230 nan 0.000 0.432 301 K N -0.463 119.944 120.400 0.012 0.000 2.097 301 K HA -0.166 4.004 4.320 -0.250 0.000 0.206 301 K C 2.041 178.630 176.600 -0.018 0.000 1.049 301 K CA 1.388 57.680 56.287 0.008 0.000 0.933 301 K CB -0.215 32.303 32.500 0.029 0.000 0.717 301 K HN 0.397 nan 8.250 nan 0.000 0.442 302 A N 0.595 123.402 122.820 -0.023 0.000 1.930 302 A HA -0.089 4.081 4.320 -0.250 0.000 0.217 302 A C 2.251 179.810 177.584 -0.041 0.000 1.175 302 A CA 1.212 53.231 52.037 -0.030 0.000 0.627 302 A CB -0.333 18.648 19.000 -0.031 0.000 0.815 302 A HN 0.079 nan 8.150 nan 0.000 0.443 303 V N -0.202 119.679 119.914 -0.056 0.000 2.591 303 V HA -0.053 3.917 4.120 -0.250 0.000 0.249 303 V C 0.824 176.863 176.094 -0.091 0.000 1.053 303 V CA 1.880 64.136 62.300 -0.072 0.000 1.068 303 V CB -0.319 31.450 31.823 -0.090 0.000 0.689 303 V HN 0.572 nan 8.190 nan 0.000 0.462 304 D N -0.707 119.636 120.400 -0.096 0.000 2.739 304 D HA 0.215 4.704 4.640 -0.250 0.000 0.335 304 D C -1.572 174.689 176.300 -0.065 0.000 1.216 304 D CA -1.733 52.200 54.000 -0.111 0.000 0.808 304 D CB 1.021 41.711 40.800 -0.183 0.000 1.121 304 D HN 0.177 nan 8.370 nan 0.000 0.499 305 P HA -0.133 nan 4.420 nan 0.000 0.222 305 P C 1.682 178.971 177.300 -0.018 0.000 1.147 305 P CA 0.619 63.704 63.100 -0.026 0.000 0.790 305 P CB 0.215 31.902 31.700 -0.022 0.000 0.780 306 M N -1.249 118.336 119.600 -0.025 0.000 2.279 306 M HA -0.113 4.217 4.480 -0.250 0.000 0.264 306 M C 1.583 177.880 176.300 -0.005 0.000 1.062 306 M CA 1.456 56.746 55.300 -0.016 0.000 1.099 306 M CB -0.279 32.309 32.600 -0.021 0.000 1.394 306 M HN -0.204 nan 8.290 nan 0.000 0.426 307 R N -0.253 120.243 120.500 -0.006 0.000 2.426 307 R HA 0.263 4.453 4.340 -0.250 0.000 0.263 307 R C 1.585 177.933 176.300 0.079 0.000 0.961 307 R CA 0.193 56.319 56.100 0.043 0.000 1.086 307 R CB -0.609 29.704 30.300 0.021 0.000 1.186 307 R HN 0.254 nan 8.270 nan 0.000 0.537 308 A N 0.279 123.119 122.820 0.033 0.000 1.908 308 A HA -0.145 4.024 4.320 -0.250 0.000 0.218 308 A C 2.191 179.780 177.584 0.009 0.000 1.181 308 A CA 1.823 53.871 52.037 0.017 0.000 0.627 308 A CB -0.572 18.427 19.000 -0.001 0.000 0.818 308 A HN 0.359 nan 8.150 nan 0.000 0.445 309 A N -1.467 121.367 122.820 0.024 0.000 1.898 309 A HA -0.063 4.107 4.320 -0.250 0.000 0.216 309 A C 2.143 179.738 177.584 0.019 0.000 1.181 309 A CA 1.641 53.684 52.037 0.010 0.000 0.620 309 A CB -0.801 18.212 19.000 0.021 0.000 0.819 309 A HN 0.777 nan 8.150 nan 0.000 0.442 310 Y N 0.672 120.949 120.300 -0.038 0.000 2.145 310 Y HA -0.163 4.209 4.550 -0.297 0.000 0.286 310 Y C 1.895 177.767 175.900 -0.047 0.000 1.145 310 Y CA 1.842 59.920 58.100 -0.037 0.000 1.148 310 Y CB -0.446 38.000 38.460 -0.023 0.000 0.981 310 Y HN 0.199 nan 8.280 nan 0.000 0.507 311 L N -0.053 121.065 121.223 -0.175 0.000 2.046 311 L HA -0.227 3.963 4.340 -0.250 0.000 0.208 311 L C 2.149 178.833 176.870 -0.309 0.000 1.077 311 L CA 1.575 56.301 54.840 -0.190 0.000 0.747 311 L CB -0.666 41.444 42.059 0.086 0.000 0.896 311 L HN 0.183 nan 8.230 nan 0.000 0.432 312 D N -0.013 120.241 120.400 -0.243 0.000 2.117 312 D HA -0.183 4.307 4.640 -0.250 0.000 0.197 312 D C 1.816 177.910 176.300 -0.344 0.000 0.987 312 D CA 1.203 55.027 54.000 -0.292 0.000 0.829 312 D CB -0.195 40.501 40.800 -0.173 0.000 0.961 312 D HN 0.256 nan 8.370 nan 0.000 0.460 313 D N -0.225 119.993 120.400 -0.303 0.000 2.144 313 D HA -0.094 4.396 4.640 -0.250 0.000 0.200 313 D C 2.075 178.122 176.300 -0.422 0.000 0.978 313 D CA 0.193 54.020 54.000 -0.287 0.000 0.833 313 D CB -0.204 40.486 40.800 -0.184 0.000 0.961 313 D HN 0.116 nan 8.370 nan 0.000 0.470 314 L N 1.034 121.885 121.223 -0.619 0.000 2.005 314 L HA -0.086 4.104 4.340 -0.250 0.000 0.207 314 L C 2.251 178.561 176.870 -0.933 0.000 1.072 314 L CA 1.607 55.974 54.840 -0.789 0.000 0.744 314 L CB -0.431 41.142 42.059 -0.810 0.000 0.895 314 L HN -0.131 nan 8.230 nan 0.000 0.433 315 R N -0.839 119.086 120.500 -0.959 0.000 2.091 315 R HA -0.152 4.037 4.340 -0.250 0.000 0.238 315 R C 2.116 178.112 176.300 -0.507 0.000 1.136 315 R CA 1.850 57.321 56.100 -1.048 0.000 0.959 315 R CB -0.391 28.971 30.300 -1.564 0.000 0.856 315 R HN 0.463 nan 8.270 nan 0.000 0.437 316 S N 0.987 116.444 115.700 -0.404 0.000 2.370 316 S HA -0.159 4.161 4.470 -0.250 0.000 0.226 316 S C 1.773 176.278 174.600 -0.159 0.000 1.033 316 S CA 1.569 59.631 58.200 -0.229 0.000 1.011 316 S CB -0.224 62.863 63.200 -0.188 0.000 0.852 316 S HN 0.409 nan 8.310 nan 0.000 0.457 317 K N 0.742 121.016 120.400 -0.210 0.000 2.026 317 K HA -0.079 4.091 4.320 -0.250 0.000 0.208 317 K C 1.798 178.449 176.600 0.085 0.000 1.048 317 K CA 1.409 57.640 56.287 -0.092 0.000 0.929 317 K CB -0.326 32.088 32.500 -0.143 0.000 0.713 317 K HN 0.427 nan 8.250 nan 0.000 0.439 318 F N 0.992 120.919 119.950 -0.039 0.000 2.186 318 F HA -0.176 4.181 4.527 -0.284 0.000 0.299 318 F C 2.181 177.974 175.800 -0.011 0.000 1.090 318 F CA 0.225 58.227 58.000 0.003 0.000 1.307 318 F CB -0.065 38.972 39.000 0.062 0.000 1.019 318 F HN 0.008 nan 8.300 nan 0.000 0.489 319 L N -0.502 120.803 121.223 0.136 0.000 2.093 319 L HA -0.225 3.965 4.340 -0.250 0.000 0.208 319 L C 2.379 179.268 176.870 0.031 0.000 1.085 319 L CA 0.536 55.408 54.840 0.053 0.000 0.755 319 L CB -0.469 41.581 42.059 -0.015 0.000 0.904 319 L HN 0.169 nan 8.230 nan 0.000 0.435 320 L N 0.039 121.277 121.223 0.025 0.000 2.017 320 L HA -0.213 3.976 4.340 -0.250 0.000 0.208 320 L C 2.427 179.318 176.870 0.034 0.000 1.073 320 L CA 1.783 56.633 54.840 0.017 0.000 0.745 320 L CB -0.420 41.644 42.059 0.009 0.000 0.894 320 L HN 0.198 nan 8.230 nan 0.000 0.432 321 E N -0.765 119.477 120.200 0.070 0.000 2.085 321 E HA -0.247 3.953 4.350 -0.250 0.000 0.194 321 E C 1.907 178.530 176.600 0.038 0.000 0.994 321 E CA 1.367 57.806 56.400 0.065 0.000 0.801 321 E CB -0.165 29.594 29.700 0.098 0.000 0.743 321 E HN 0.503 nan 8.360 nan 0.000 0.453 322 N N 0.293 119.018 118.700 0.042 0.000 2.069 322 N HA -0.120 4.470 4.740 -0.250 0.000 0.191 322 N C 1.898 177.395 175.510 -0.021 0.000 1.031 322 N CA 1.225 54.283 53.050 0.013 0.000 0.852 322 N CB -0.495 38.007 38.487 0.024 0.000 1.018 322 N HN -0.029 nan 8.380 nan 0.000 0.423 323 S N 0.298 115.987 115.700 -0.018 0.000 2.365 323 S HA -0.097 4.223 4.470 -0.250 0.000 0.225 323 S C 2.222 176.800 174.600 -0.037 0.000 1.039 323 S CA 1.043 59.220 58.200 -0.038 0.000 1.033 323 S CB -0.435 62.749 63.200 -0.025 0.000 0.887 323 S HN 0.109 nan 8.310 nan 0.000 0.447 324 V N 2.109 122.015 119.914 -0.012 0.000 2.343 324 V HA -0.169 3.801 4.120 -0.250 0.000 0.247 324 V C 2.164 178.258 176.094 -0.000 0.000 1.051 324 V CA 1.516 63.814 62.300 -0.002 0.000 1.036 324 V CB -0.766 31.065 31.823 0.013 0.000 0.654 324 V HN 0.424 nan 8.190 nan 0.000 0.451 325 L N -0.560 120.663 121.223 -0.000 0.000 2.083 325 L HA -0.201 3.988 4.340 -0.250 0.000 0.209 325 L C 2.582 179.434 176.870 -0.029 0.000 1.083 325 L CA 1.701 56.554 54.840 0.022 0.000 0.752 325 L CB -0.590 41.488 42.059 0.033 0.000 0.899 325 L HN 0.310 nan 8.230 nan 0.000 0.433 326 K N -0.761 119.530 120.400 -0.182 0.000 2.103 326 K HA -0.066 4.103 4.320 -0.250 0.000 0.204 326 K C 2.103 178.514 176.600 -0.315 0.000 1.052 326 K CA 0.894 56.884 56.287 -0.496 0.000 0.945 326 K CB -0.059 32.197 32.500 -0.407 0.000 0.722 326 K HN 0.198 nan 8.250 nan 0.000 0.443 327 M N 0.945 120.476 119.600 -0.116 0.000 2.374 327 M HA -0.128 4.202 4.480 -0.250 0.000 0.264 327 M C 2.167 178.493 176.300 0.044 0.000 1.067 327 M CA 1.488 56.770 55.300 -0.031 0.000 1.103 327 M CB -0.571 32.018 32.600 -0.018 0.000 1.402 327 M HN 0.278 nan 8.290 nan 0.000 0.444 328 E N -0.386 119.867 120.200 0.088 0.000 2.511 328 E HA -0.055 4.145 4.350 -0.250 0.000 0.196 328 E C 0.328 177.067 176.600 0.233 0.000 1.066 328 E CA 0.063 56.544 56.400 0.136 0.000 0.871 328 E CB -0.878 28.895 29.700 0.122 0.000 0.863 328 E HN 0.595 nan 8.360 nan 0.000 0.520 329 Y N -0.105 120.194 120.300 -0.002 0.000 2.597 329 Y HA 0.316 4.715 4.550 -0.251 0.000 0.336 329 Y C 1.476 177.374 175.900 -0.003 0.000 1.216 329 Y CA -0.612 57.486 58.100 -0.003 0.000 1.463 329 Y CB 0.802 39.260 38.460 -0.004 0.000 1.303 329 Y HN 0.392 nan 8.280 nan 0.000 0.576 330 A N 0.000 122.854 122.820 0.057 0.000 2.254 330 A HA 0.000 4.170 4.320 -0.250 0.000 0.244 330 A CA 0.000 52.050 52.037 0.023 0.000 0.836 330 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486