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 3l8s_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFXXXX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL IDEWKSLTYD EVISFVPPPL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.629 176.600 0.049 0.000 1.382 4 E CA 0.000 56.420 56.400 0.033 0.000 0.976 4 E CB 0.000 29.721 29.700 0.035 0.000 0.812 5 R N 2.246 122.787 120.500 0.069 0.000 2.438 5 R HA 0.488 4.924 4.340 0.159 0.000 0.287 5 R C -1.989 174.376 176.300 0.108 0.000 1.077 5 R CA -0.791 55.377 56.100 0.112 0.000 1.034 5 R CB 0.670 31.050 30.300 0.133 0.000 0.993 5 R HN 0.501 nan 8.270 nan 0.000 0.459 6 P HA 0.163 nan 4.420 nan 0.000 0.276 6 P C -0.831 176.538 177.300 0.116 0.000 1.252 6 P CA -0.427 62.686 63.100 0.022 0.000 0.802 6 P CB 0.675 32.295 31.700 -0.133 0.000 1.035 7 T N 1.028 115.618 114.554 0.060 0.000 2.918 7 T HA 0.328 4.773 4.350 0.159 0.000 0.302 7 T C -0.063 174.703 174.700 0.109 0.000 1.045 7 T CA 0.454 62.641 62.100 0.144 0.000 1.114 7 T CB -0.129 68.790 68.868 0.086 0.000 0.965 7 T HN 0.141 nan 8.240 nan 0.000 0.540 8 F N 1.463 121.423 119.950 0.017 0.000 2.556 8 F HA 0.606 5.228 4.527 0.159 0.000 0.327 8 F C -0.166 175.686 175.800 0.086 0.000 1.059 8 F CA -1.191 56.802 58.000 -0.012 0.000 0.953 8 F CB 1.424 40.403 39.000 -0.035 0.000 1.227 8 F HN 0.613 nan 8.300 nan 0.000 0.478 9 Y N -0.542 119.859 120.300 0.168 0.000 2.545 9 Y HA 0.795 5.440 4.550 0.159 0.000 0.348 9 Y C -1.169 174.830 175.900 0.164 0.000 1.002 9 Y CA -1.619 56.559 58.100 0.131 0.000 1.039 9 Y CB 1.353 39.851 38.460 0.063 0.000 1.271 9 Y HN 0.475 nan 8.280 nan 0.000 0.467 10 R N 2.561 123.243 120.500 0.305 0.000 2.589 10 R HA 0.483 4.918 4.340 0.159 0.000 0.293 10 R C -1.332 175.150 176.300 0.302 0.000 0.963 10 R CA -0.968 55.267 56.100 0.226 0.000 0.905 10 R CB 2.218 32.632 30.300 0.190 0.000 1.144 10 R HN 0.989 nan 8.270 nan 0.000 0.459 11 Q N 0.336 120.292 119.800 0.260 0.000 2.391 11 Q HA 0.301 4.737 4.340 0.159 0.000 0.279 11 Q C -1.361 174.749 176.000 0.184 0.000 1.028 11 Q CA -1.014 54.922 55.803 0.222 0.000 0.836 11 Q CB 2.092 30.978 28.738 0.246 0.000 1.414 11 Q HN 0.512 nan 8.270 nan 0.000 0.397 12 E N 2.259 122.539 120.200 0.134 0.000 2.360 12 E HA 0.466 4.911 4.350 0.159 0.000 0.269 12 E C -1.394 175.234 176.600 0.047 0.000 1.022 12 E CA -0.200 56.273 56.400 0.122 0.000 0.887 12 E CB 0.632 30.389 29.700 0.096 0.000 0.990 12 E HN 0.547 nan 8.360 nan 0.000 0.426 13 L N 4.130 125.383 121.223 0.049 0.000 2.611 13 L HA 0.249 4.684 4.340 0.159 0.000 0.260 13 L C -0.989 175.921 176.870 0.067 0.000 0.924 13 L CA -0.996 53.770 54.840 -0.123 0.000 0.901 13 L CB 1.919 43.615 42.059 -0.606 0.000 1.369 13 L HN 0.623 nan 8.230 nan 0.000 0.415 14 N N 1.854 120.586 118.700 0.053 0.000 2.727 14 N HA -0.241 4.594 4.740 0.159 0.000 0.251 14 N C 0.520 176.126 175.510 0.160 0.000 1.040 14 N CA 1.582 54.711 53.050 0.131 0.000 0.712 14 N CB -0.915 37.697 38.487 0.209 0.000 0.912 14 N HN 0.880 nan 8.380 nan 0.000 0.545 15 K N -3.327 117.141 120.400 0.114 0.000 3.130 15 K HA -0.238 4.177 4.320 0.159 0.000 0.282 15 K C 0.492 177.166 176.600 0.124 0.000 1.145 15 K CA 2.242 58.587 56.287 0.098 0.000 0.831 15 K CB -2.115 30.429 32.500 0.073 0.000 1.226 15 K HN 1.282 nan 8.250 nan 0.000 0.478 16 T N -0.914 113.755 114.554 0.192 0.000 2.942 16 T HA 0.604 5.050 4.350 0.159 0.000 0.327 16 T C -1.018 173.886 174.700 0.339 0.000 1.360 16 T CA -0.192 62.039 62.100 0.218 0.000 1.055 16 T CB 0.871 69.842 68.868 0.172 0.000 1.261 16 T HN 0.590 nan 8.240 nan 0.000 0.485 17 I N 3.888 124.615 120.570 0.262 0.000 2.436 17 I HA 0.210 4.475 4.170 0.159 0.000 0.289 17 I C -0.462 175.901 176.117 0.410 0.000 1.083 17 I CA -0.192 61.287 61.300 0.299 0.000 1.372 17 I CB 0.069 38.184 38.000 0.191 0.000 1.408 17 I HN 0.627 nan 8.210 nan 0.000 0.516 18 W N 5.364 126.761 121.300 0.161 0.000 2.361 18 W HA 0.358 5.113 4.660 0.159 0.000 0.309 18 W C 0.603 177.199 176.519 0.128 0.000 1.122 18 W CA -0.689 56.798 57.345 0.236 0.000 1.208 18 W CB 0.583 30.163 29.460 0.200 0.000 1.246 18 W HN 0.446 nan 8.180 nan 0.000 0.490 19 E N 2.919 123.318 120.200 0.332 0.000 2.173 19 E HA 0.410 4.855 4.350 0.159 0.000 0.249 19 E C -1.061 175.605 176.600 0.111 0.000 0.923 19 E CA -0.193 56.327 56.400 0.199 0.000 0.754 19 E CB 0.546 30.392 29.700 0.244 0.000 1.177 19 E HN 0.193 nan 8.360 nan 0.000 0.430 20 V N 4.856 124.618 119.914 -0.252 0.000 2.732 20 V HA 0.417 4.633 4.120 0.159 0.000 0.310 20 V C -2.073 173.490 176.094 -0.886 0.000 1.053 20 V CA -2.182 59.790 62.300 -0.547 0.000 0.957 20 V CB 1.568 33.152 31.823 -0.399 0.000 1.018 20 V HN 0.638 nan 8.190 nan 0.000 0.452 21 P HA 0.096 nan 4.420 nan 0.000 0.271 21 P C 0.709 177.747 177.300 -0.436 0.000 1.244 21 P CA 0.060 62.494 63.100 -1.110 0.000 0.793 21 P CB 0.828 31.924 31.700 -1.008 0.000 0.984 22 E N 1.005 121.042 120.200 -0.272 0.000 2.028 22 E HA -0.222 4.223 4.350 0.159 0.000 0.191 22 E C 1.984 178.535 176.600 -0.082 0.000 0.988 22 E CA 0.979 57.380 56.400 0.001 0.000 0.799 22 E CB -0.236 29.437 29.700 -0.045 0.000 0.755 22 E HN 0.325 nan 8.360 nan 0.000 0.447 23 R N -0.090 120.227 120.500 -0.306 0.000 2.244 23 R HA -0.202 4.233 4.340 0.159 0.000 0.252 23 R C -0.080 175.922 176.300 -0.498 0.000 1.177 23 R CA 1.142 56.975 56.100 -0.445 0.000 1.004 23 R CB -0.844 29.060 30.300 -0.661 0.000 0.873 23 R HN 0.176 nan 8.270 nan 0.000 0.469 24 Y N 1.322 121.578 120.300 -0.073 0.000 2.326 24 Y HA 0.363 5.009 4.550 0.160 0.000 0.337 24 Y C 0.519 176.506 175.900 0.145 0.000 1.023 24 Y CA -0.854 57.241 58.100 -0.007 0.000 1.143 24 Y CB 1.184 39.616 38.460 -0.047 0.000 1.183 24 Y HN -0.007 nan 8.280 nan 0.000 0.485 25 Q N 1.668 121.632 119.800 0.273 0.000 2.528 25 Q HA 0.271 4.707 4.340 0.159 0.000 0.289 25 Q C -0.666 175.458 176.000 0.207 0.000 1.091 25 Q CA -1.073 54.865 55.803 0.225 0.000 0.797 25 Q CB 1.861 30.699 28.738 0.166 0.000 1.466 25 Q HN 0.843 nan 8.270 nan 0.000 0.436 26 N N 0.433 119.210 118.700 0.129 0.000 2.678 26 N HA -0.221 4.615 4.740 0.159 0.000 0.268 26 N C -0.691 174.868 175.510 0.083 0.000 1.010 26 N CA 0.373 53.474 53.050 0.084 0.000 0.784 26 N CB -1.512 37.012 38.487 0.062 0.000 0.905 26 N HN 0.297 nan 8.380 nan 0.000 0.552 27 L N 0.166 121.434 121.223 0.074 0.000 2.416 27 L HA 0.301 4.737 4.340 0.159 0.000 0.272 27 L C 0.869 177.701 176.870 -0.064 0.000 1.161 27 L CA 0.661 55.499 54.840 -0.002 0.000 0.845 27 L CB 1.188 43.204 42.059 -0.073 0.000 1.119 27 L HN 0.384 nan 8.230 nan 0.000 0.464 28 S N 3.557 119.210 115.700 -0.080 0.000 2.668 28 S HA 0.533 5.098 4.470 0.159 0.000 0.277 28 S C -2.700 171.844 174.600 -0.094 0.000 1.170 28 S CA -1.203 56.945 58.200 -0.087 0.000 0.994 28 S CB 1.453 64.632 63.200 -0.035 0.000 1.051 28 S HN 0.247 nan 8.310 nan 0.000 0.484 29 P HA 0.025 nan 4.420 nan 0.000 0.261 29 P C 0.071 177.359 177.300 -0.019 0.000 1.173 29 P CA 0.173 63.223 63.100 -0.083 0.000 0.760 29 P CB 0.355 32.013 31.700 -0.070 0.000 0.783 30 V N 0.950 120.873 119.914 0.016 0.000 3.293 30 V HA 0.726 4.942 4.120 0.159 0.000 0.381 30 V C 0.141 176.272 176.094 0.061 0.000 1.465 30 V CA 0.089 62.411 62.300 0.036 0.000 1.331 30 V CB 0.199 32.046 31.823 0.040 0.000 1.160 30 V HN 0.750 nan 8.190 nan 0.000 0.565 31 G N 0.100 108.939 108.800 0.065 0.000 2.352 31 G HA2 0.480 4.535 3.960 0.159 0.000 0.303 31 G HA3 0.480 4.535 3.960 0.159 0.000 0.303 31 G C -0.893 174.060 174.900 0.087 0.000 1.593 31 G CA 0.159 45.307 45.100 0.080 0.000 0.963 31 G HN 1.176 nan 8.290 nan 0.000 0.685 37 S N -1.122 114.600 115.700 0.037 0.000 2.578 37 S HA 0.763 5.328 4.470 0.159 0.000 0.283 37 S C -0.462 174.345 174.600 0.346 0.000 1.195 37 S CA -0.644 57.669 58.200 0.188 0.000 1.050 37 S CB 1.793 65.160 63.200 0.277 0.000 1.012 37 S HN 1.095 nan 8.310 nan 0.000 0.511 38 V N 1.459 121.567 119.914 0.323 0.000 2.540 38 V HA 0.455 4.670 4.120 0.159 0.000 0.302 38 V C -0.268 175.953 176.094 0.212 0.000 1.035 38 V CA -0.761 61.734 62.300 0.326 0.000 0.873 38 V CB 1.142 33.067 31.823 0.171 0.000 0.992 38 V HN 1.155 nan 8.190 nan 0.000 0.428 39 C N 3.362 122.761 119.300 0.165 0.000 2.435 39 C HA 0.848 5.403 4.460 0.159 0.000 0.333 39 C C 0.843 175.856 174.990 0.037 0.000 1.202 39 C CA -0.819 58.158 59.018 -0.069 0.000 1.830 39 C CB 1.145 28.657 27.740 -0.381 0.000 2.326 39 C HN 1.013 nan 8.230 nan 0.000 0.507 40 A N 1.993 124.826 122.820 0.022 0.000 2.388 40 A HA 0.782 5.197 4.320 0.159 0.000 0.257 40 A C 0.068 177.695 177.584 0.073 0.000 1.095 40 A CA 0.165 52.235 52.037 0.055 0.000 0.791 40 A CB 0.249 19.280 19.000 0.051 0.000 1.029 40 A HN 1.552 nan 8.150 nan 0.000 0.489 41 A N 1.034 123.925 122.820 0.118 0.000 2.609 41 A HA 0.678 5.094 4.320 0.159 0.000 0.291 41 A C -1.456 176.276 177.584 0.248 0.000 1.096 41 A CA -0.461 51.678 52.037 0.171 0.000 0.684 41 A CB 0.834 19.938 19.000 0.174 0.000 1.282 41 A HN 1.428 nan 8.150 nan 0.000 0.412 42 F N 1.533 121.552 119.950 0.115 0.000 2.375 42 F HA 0.470 5.093 4.527 0.159 0.000 0.361 42 F C -0.107 175.763 175.800 0.117 0.000 1.117 42 F CA -0.898 57.159 58.000 0.095 0.000 1.037 42 F CB 1.135 40.165 39.000 0.051 0.000 1.192 42 F HN 0.557 nan 8.300 nan 0.000 0.452 43 D N 4.169 124.344 120.400 -0.375 0.000 2.398 43 D HA 0.011 4.746 4.640 0.159 0.000 0.250 43 D C 1.527 177.337 176.300 -0.817 0.000 1.287 43 D CA 0.490 54.238 54.000 -0.420 0.000 0.992 43 D CB 0.793 41.478 40.800 -0.192 0.000 1.071 43 D HN 0.691 nan 8.370 nan 0.000 0.514 44 T N 1.191 115.398 114.554 -0.578 0.000 2.849 44 T HA -0.216 4.230 4.350 0.159 0.000 0.270 44 T C 1.714 176.253 174.700 -0.268 0.000 1.066 44 T CA 0.758 62.654 62.100 -0.339 0.000 1.130 44 T CB -0.075 68.753 68.868 -0.066 0.000 0.864 44 T HN 0.229 nan 8.240 nan 0.000 0.481 45 K N 1.561 121.774 120.400 -0.312 0.000 2.097 45 K HA -0.104 4.312 4.320 0.159 0.000 0.206 45 K C 2.222 178.714 176.600 -0.179 0.000 1.049 45 K CA 2.023 58.173 56.287 -0.229 0.000 0.933 45 K CB -0.601 31.738 32.500 -0.268 0.000 0.717 45 K HN 0.699 nan 8.250 nan 0.000 0.442 46 T N -4.745 109.676 114.554 -0.221 0.000 3.010 46 T HA 0.252 4.697 4.350 0.159 0.000 0.257 46 T C 1.268 175.887 174.700 -0.135 0.000 1.020 46 T CA 0.713 62.727 62.100 -0.144 0.000 0.938 46 T CB 0.618 69.416 68.868 -0.116 0.000 1.049 46 T HN 0.295 nan 8.240 nan 0.000 0.522 47 G N 1.607 110.256 108.800 -0.252 0.000 2.205 47 G HA2 -0.226 3.829 3.960 0.159 0.000 0.261 47 G HA3 -0.226 3.829 3.960 0.159 0.000 0.261 47 G C -0.047 174.760 174.900 -0.156 0.000 0.980 47 G CA 0.291 45.301 45.100 -0.150 0.000 0.632 47 G HN 0.640 nan 8.290 nan 0.000 0.533 48 L N 0.697 121.784 121.223 -0.227 0.000 2.350 48 L HA 0.516 4.951 4.340 0.159 0.000 0.275 48 L C 1.176 178.048 176.870 0.004 0.000 1.099 48 L CA -1.015 53.815 54.840 -0.018 0.000 0.808 48 L CB 0.797 42.864 42.059 0.013 0.000 1.149 48 L HN 0.093 nan 8.230 nan 0.000 0.442 49 R N 1.937 122.565 120.500 0.214 0.000 2.421 49 R HA 0.280 4.716 4.340 0.159 0.000 0.305 49 R C -0.470 175.909 176.300 0.131 0.000 1.039 49 R CA -0.170 56.066 56.100 0.227 0.000 1.003 49 R CB 0.447 30.873 30.300 0.211 0.000 0.959 49 R HN 0.503 nan 8.270 nan 0.000 0.427 50 V N -0.580 119.400 119.914 0.109 0.000 3.001 50 V HA 0.875 5.091 4.120 0.159 0.000 0.314 50 V C -0.383 175.747 176.094 0.059 0.000 1.099 50 V CA -1.238 61.097 62.300 0.059 0.000 0.989 50 V CB 2.079 33.918 31.823 0.027 0.000 1.040 50 V HN 0.761 nan 8.190 nan 0.000 0.434 51 A N 2.668 125.507 122.820 0.032 0.000 2.274 51 A HA 0.790 5.206 4.320 0.159 0.000 0.309 51 A C -0.484 177.114 177.584 0.023 0.000 1.226 51 A CA -0.565 51.495 52.037 0.039 0.000 0.853 51 A CB 0.975 19.990 19.000 0.026 0.000 1.146 51 A HN 1.327 nan 8.150 nan 0.000 0.518 52 V N 3.586 123.551 119.914 0.083 0.000 2.357 52 V HA 0.343 4.558 4.120 0.159 0.000 0.284 52 V C 0.162 176.397 176.094 0.235 0.000 1.018 52 V CA -0.517 61.849 62.300 0.110 0.000 0.841 52 V CB 1.330 33.247 31.823 0.157 0.000 0.991 52 V HN 0.887 nan 8.190 nan 0.000 0.437 53 K N 4.629 125.060 120.400 0.052 0.000 2.293 53 K HA 0.429 4.845 4.320 0.159 0.000 0.267 53 K C -0.292 176.154 176.600 -0.255 0.000 1.010 53 K CA -0.668 55.607 56.287 -0.020 0.000 0.875 53 K CB 0.944 33.398 32.500 -0.078 0.000 1.106 53 K HN 0.605 nan 8.250 nan 0.000 0.450 54 K N 5.817 125.912 120.400 -0.508 0.000 2.276 54 K HA 0.197 4.613 4.320 0.159 0.000 0.285 54 K C -0.489 175.738 176.600 -0.621 0.000 1.062 54 K CA -0.485 55.224 56.287 -0.963 0.000 0.918 54 K CB 0.586 32.119 32.500 -1.612 0.000 1.055 54 K HN 0.596 nan 8.250 nan 0.000 0.477 55 L N 4.538 125.398 121.223 -0.605 0.000 2.418 55 L HA 0.058 4.493 4.340 0.159 0.000 0.274 55 L C 0.268 176.894 176.870 -0.407 0.000 1.135 55 L CA -0.253 54.322 54.840 -0.441 0.000 0.870 55 L CB 0.889 42.683 42.059 -0.442 0.000 1.154 55 L HN 0.782 nan 8.230 nan 0.000 0.462 56 S N 2.551 118.075 115.700 -0.293 0.000 2.488 56 S HA 0.333 4.899 4.470 0.159 0.000 0.278 56 S C 0.976 175.456 174.600 -0.200 0.000 1.259 56 S CA -0.139 57.934 58.200 -0.211 0.000 1.061 56 S CB 1.024 64.145 63.200 -0.131 0.000 0.910 56 S HN 0.841 nan 8.310 nan 0.000 0.491 57 R N 2.201 122.598 120.500 -0.172 0.000 3.188 57 R HA -0.129 4.307 4.340 0.159 0.000 0.247 57 R C -1.523 174.698 176.300 -0.132 0.000 0.918 57 R CA 1.195 57.237 56.100 -0.097 0.000 0.629 57 R CB -3.213 27.094 30.300 0.013 0.000 1.087 57 R HN 0.798 nan 8.270 nan 0.000 0.462 58 P HA -0.034 nan 4.420 nan 0.000 0.220 58 P C 0.391 177.322 177.300 -0.615 0.000 1.152 58 P CA 0.914 63.613 63.100 -0.668 0.000 0.812 58 P CB -0.014 31.000 31.700 -1.142 0.000 0.792 59 F N 0.088 120.018 119.950 -0.032 0.000 2.916 59 F HA 0.344 4.967 4.527 0.160 0.000 0.294 59 F C 2.265 178.064 175.800 -0.001 0.000 1.189 59 F CA -0.659 57.340 58.000 -0.001 0.000 1.369 59 F CB -0.855 38.123 39.000 -0.036 0.000 0.961 59 F HN -0.095 nan 8.300 nan 0.000 0.508 60 Q N 1.390 121.240 119.800 0.083 0.000 2.050 60 Q HA -0.107 4.329 4.340 0.159 0.000 0.202 60 Q C 0.809 176.775 176.000 -0.056 0.000 0.980 60 Q CA 1.757 57.538 55.803 -0.036 0.000 0.840 60 Q CB 0.260 28.866 28.738 -0.220 0.000 0.898 60 Q HN 0.445 nan 8.270 nan 0.000 0.424 61 S N -2.310 113.357 115.700 -0.055 0.000 2.740 61 S HA 0.354 4.920 4.470 0.159 0.000 0.300 61 S C 0.894 175.532 174.600 0.065 0.000 1.147 61 S CA -0.710 57.472 58.200 -0.031 0.000 0.871 61 S CB 0.219 63.343 63.200 -0.128 0.000 1.173 61 S HN 0.283 nan 8.310 nan 0.000 0.510 62 I N 0.625 121.244 120.570 0.081 0.000 2.151 62 I HA -0.174 4.091 4.170 0.159 0.000 0.243 62 I C 1.905 178.029 176.117 0.012 0.000 1.080 62 I CA 1.334 62.721 61.300 0.145 0.000 1.339 62 I CB -0.274 37.829 38.000 0.171 0.000 1.039 62 I HN 0.573 nan 8.210 nan 0.000 0.409 63 I N -0.106 120.464 120.570 -0.000 0.000 2.439 63 I HA -0.242 4.024 4.170 0.159 0.000 0.251 63 I C 2.519 178.638 176.117 0.004 0.000 1.139 63 I CA 1.660 62.941 61.300 -0.031 0.000 1.438 63 I CB -1.333 36.673 38.000 0.010 0.000 1.085 63 I HN 0.268 nan 8.210 nan 0.000 0.427 64 H N 0.977 119.974 119.070 -0.122 0.000 2.299 64 H HA 0.009 4.660 4.556 0.158 0.000 0.302 64 H C 2.276 177.494 175.328 -0.184 0.000 1.078 64 H CA 1.671 57.630 56.048 -0.147 0.000 1.323 64 H CB -0.371 29.317 29.762 -0.124 0.000 1.381 64 H HN 0.267 nan 8.280 nan 0.000 0.498 65 A N 0.798 123.635 122.820 0.030 0.000 1.908 65 A HA -0.236 4.179 4.320 0.159 0.000 0.218 65 A C 2.283 179.734 177.584 -0.222 0.000 1.181 65 A CA 1.967 54.053 52.037 0.081 0.000 0.627 65 A CB -0.506 18.724 19.000 0.382 0.000 0.818 65 A HN 0.397 nan 8.150 nan 0.000 0.445 66 K N -0.610 119.394 120.400 -0.660 0.000 2.032 66 K HA -0.172 4.244 4.320 0.159 0.000 0.209 66 K C 2.365 178.675 176.600 -0.484 0.000 1.048 66 K CA 1.578 57.181 56.287 -1.139 0.000 0.927 66 K CB -0.187 31.712 32.500 -1.002 0.000 0.712 66 K HN 0.437 nan 8.250 nan 0.000 0.441 67 R N -0.195 120.126 120.500 -0.299 0.000 2.083 67 R HA -0.122 4.314 4.340 0.159 0.000 0.237 67 R C 2.372 178.574 176.300 -0.163 0.000 1.137 67 R CA 2.127 58.106 56.100 -0.202 0.000 0.951 67 R CB -0.584 29.588 30.300 -0.214 0.000 0.851 67 R HN 0.294 nan 8.270 nan 0.000 0.434 68 T N 0.407 114.856 114.554 -0.176 0.000 2.570 68 T HA -0.285 4.160 4.350 0.159 0.000 0.266 68 T C 1.519 176.224 174.700 0.007 0.000 1.071 68 T CA 1.932 63.946 62.100 -0.144 0.000 1.172 68 T CB -0.712 68.010 68.868 -0.243 0.000 0.864 68 T HN 0.376 nan 8.240 nan 0.000 0.421 69 Y N 2.178 122.483 120.300 0.009 0.000 2.139 69 Y HA -0.271 4.374 4.550 0.158 0.000 0.282 69 Y C 2.747 178.688 175.900 0.068 0.000 1.179 69 Y CA 2.057 60.228 58.100 0.117 0.000 1.161 69 Y CB -0.162 38.439 38.460 0.236 0.000 0.970 69 Y HN 0.022 nan 8.280 nan 0.000 0.511 70 R N 0.486 120.981 120.500 -0.008 0.000 2.073 70 R HA -0.168 4.267 4.340 0.159 0.000 0.229 70 R C 2.316 178.569 176.300 -0.078 0.000 1.120 70 R CA 1.596 57.666 56.100 -0.051 0.000 0.967 70 R CB -0.431 29.868 30.300 -0.002 0.000 0.862 70 R HN 0.569 nan 8.270 nan 0.000 0.436 71 E N 0.768 120.914 120.200 -0.089 0.000 2.038 71 E HA -0.230 4.215 4.350 0.159 0.000 0.195 71 E C 2.144 178.689 176.600 -0.090 0.000 1.000 71 E CA 1.317 57.660 56.400 -0.096 0.000 0.803 71 E CB -0.153 29.479 29.700 -0.114 0.000 0.750 71 E HN 0.359 nan 8.360 nan 0.000 0.448 72 L N 0.607 121.774 121.223 -0.094 0.000 2.012 72 L HA -0.242 4.193 4.340 0.159 0.000 0.210 72 L C 2.787 179.622 176.870 -0.059 0.000 1.073 72 L CA 1.528 56.323 54.840 -0.075 0.000 0.748 72 L CB -0.302 41.730 42.059 -0.046 0.000 0.891 72 L HN 0.229 nan 8.230 nan 0.000 0.431 73 R N -0.623 119.801 120.500 -0.127 0.000 2.073 73 R HA -0.215 4.221 4.340 0.159 0.000 0.234 73 R C 2.139 178.489 176.300 0.083 0.000 1.134 73 R CA 1.457 57.535 56.100 -0.038 0.000 0.952 73 R CB -0.643 29.559 30.300 -0.164 0.000 0.850 73 R HN 0.289 nan 8.270 nan 0.000 0.433 74 L N 1.286 122.499 121.223 -0.017 0.000 1.994 74 L HA -0.172 4.264 4.340 0.159 0.000 0.208 74 L C 2.289 179.130 176.870 -0.050 0.000 1.071 74 L CA 1.547 56.283 54.840 -0.175 0.000 0.745 74 L CB -0.439 41.497 42.059 -0.205 0.000 0.892 74 L HN 0.114 nan 8.230 nan 0.000 0.431 75 L N -0.606 120.601 121.223 -0.027 0.000 2.043 75 L HA -0.310 4.125 4.340 0.159 0.000 0.212 75 L C 2.524 179.442 176.870 0.080 0.000 1.075 75 L CA 1.691 56.536 54.840 0.008 0.000 0.752 75 L CB -0.632 41.409 42.059 -0.029 0.000 0.891 75 L HN 0.270 nan 8.230 nan 0.000 0.432 76 K N -1.460 119.010 120.400 0.116 0.000 2.365 76 K HA -0.172 4.243 4.320 0.159 0.000 0.199 76 K C 1.875 178.596 176.600 0.203 0.000 1.045 76 K CA 0.802 57.211 56.287 0.204 0.000 0.962 76 K CB -0.060 32.579 32.500 0.232 0.000 0.759 76 K HN 0.331 nan 8.250 nan 0.000 0.469 77 H N -0.283 118.835 119.070 0.080 0.000 2.497 77 H HA 0.149 4.800 4.556 0.160 0.000 0.282 77 H C 0.150 175.549 175.328 0.119 0.000 1.003 77 H CA 0.303 56.403 56.048 0.087 0.000 1.307 77 H CB 0.420 30.192 29.762 0.016 0.000 1.437 77 H HN -0.106 nan 8.280 nan 0.000 0.544 78 M N 1.971 121.685 119.600 0.191 0.000 2.429 78 M HA 0.082 4.658 4.480 0.159 0.000 0.334 78 M C -0.535 175.844 176.300 0.132 0.000 1.560 78 M CA 0.731 56.164 55.300 0.222 0.000 1.291 78 M CB -0.088 32.599 32.600 0.145 0.000 1.754 78 M HN 0.148 nan 8.290 nan 0.000 0.456 79 K N 2.932 123.415 120.400 0.140 0.000 2.682 79 K HA 0.279 4.695 4.320 0.159 0.000 0.189 79 K C -0.784 175.704 176.600 -0.188 0.000 1.062 79 K CA -0.213 56.079 56.287 0.008 0.000 0.997 79 K CB 0.835 33.361 32.500 0.043 0.000 1.405 79 K HN 0.548 nan 8.250 nan 0.000 0.588 80 H N 0.425 119.252 119.070 -0.404 0.000 3.038 80 H HA 0.081 4.733 4.556 0.160 0.000 0.362 80 H C 0.011 175.159 175.328 -0.301 0.000 1.167 80 H CA -0.248 55.478 56.048 -0.537 0.000 1.197 80 H CB 1.641 30.741 29.762 -1.103 0.000 1.840 80 H HN 0.330 nan 8.280 nan 0.000 0.540 81 E N 2.106 121.938 120.200 -0.613 0.000 2.171 81 E HA -0.181 4.265 4.350 0.159 0.000 0.197 81 E C 0.420 176.907 176.600 -0.188 0.000 0.997 81 E CA 1.606 57.804 56.400 -0.338 0.000 0.810 81 E CB 0.114 29.615 29.700 -0.331 0.000 0.738 81 E HN 0.524 nan 8.360 nan 0.000 0.467 82 N N -0.319 118.355 118.700 -0.045 0.000 2.251 82 N HA 0.095 4.931 4.740 0.159 0.000 0.217 82 N C -1.301 174.207 175.510 -0.003 0.000 1.124 82 N CA -0.251 52.800 53.050 0.001 0.000 0.843 82 N CB 1.172 39.659 38.487 0.000 0.000 1.024 82 N HN -0.149 nan 8.380 nan 0.000 0.501 83 V N 1.160 121.077 119.914 0.004 0.000 2.760 83 V HA 0.279 4.495 4.120 0.159 0.000 0.309 83 V C 0.000 176.084 176.094 -0.017 0.000 1.077 83 V CA -1.098 61.188 62.300 -0.023 0.000 0.910 83 V CB 2.592 34.395 31.823 -0.032 0.000 1.008 83 V HN 0.147 nan 8.190 nan 0.000 0.424 84 I N 3.082 123.643 120.570 -0.016 0.000 2.815 84 I HA 0.459 4.724 4.170 0.159 0.000 0.291 84 I C 0.652 176.783 176.117 0.023 0.000 1.209 84 I CA 0.994 62.292 61.300 -0.003 0.000 1.431 84 I CB 0.756 38.737 38.000 -0.033 0.000 1.351 84 I HN 0.815 nan 8.210 nan 0.000 0.585 85 G N 6.951 115.783 108.800 0.054 0.000 2.708 85 G HA2 0.455 4.511 3.960 0.159 0.000 0.289 85 G HA3 0.455 4.511 3.960 0.159 0.000 0.289 85 G C -1.625 173.313 174.900 0.064 0.000 1.416 85 G CA -0.790 44.349 45.100 0.066 0.000 0.829 85 G HN 0.569 nan 8.290 nan 0.000 0.480 86 L N 1.466 122.738 121.223 0.081 0.000 2.264 86 L HA 0.353 4.789 4.340 0.159 0.000 0.289 86 L C 0.989 177.932 176.870 0.123 0.000 1.044 86 L CA -0.618 54.246 54.840 0.041 0.000 0.807 86 L CB 1.435 43.499 42.059 0.008 0.000 1.192 86 L HN 0.500 nan 8.230 nan 0.000 0.425 87 L N 2.417 123.657 121.223 0.029 0.000 2.209 87 L HA 0.122 4.557 4.340 0.159 0.000 0.207 87 L C 0.025 177.007 176.870 0.187 0.000 1.094 87 L CA 0.784 55.665 54.840 0.068 0.000 0.790 87 L CB 0.070 42.080 42.059 -0.083 0.000 0.932 87 L HN 0.629 nan 8.230 nan 0.000 0.447 88 D N -1.847 118.548 120.400 -0.008 0.000 2.706 88 D HA 0.321 5.057 4.640 0.159 0.000 0.225 88 D C -1.623 174.424 176.300 -0.423 0.000 1.241 88 D CA -0.164 53.771 54.000 -0.108 0.000 0.784 88 D CB 2.700 43.628 40.800 0.213 0.000 1.521 88 D HN -0.282 nan 8.370 nan 0.000 0.461 89 V N 3.562 123.115 119.914 -0.601 0.000 2.709 89 V HA 0.910 5.126 4.120 0.159 0.000 0.308 89 V C -1.460 174.636 176.094 0.004 0.000 1.062 89 V CA -0.466 61.618 62.300 -0.360 0.000 0.901 89 V CB 1.142 32.691 31.823 -0.457 0.000 1.003 89 V HN 0.493 nan 8.190 nan 0.000 0.425 90 F N 2.668 122.640 119.950 0.037 0.000 2.643 90 F HA 0.909 5.532 4.527 0.160 0.000 0.314 90 F C -0.627 175.376 175.800 0.339 0.000 1.096 90 F CA -0.661 57.444 58.000 0.176 0.000 0.953 90 F CB 1.937 41.049 39.000 0.187 0.000 1.345 90 F HN 0.557 nan 8.300 nan 0.000 0.468 91 T N 1.397 116.308 114.554 0.595 0.000 2.952 91 T HA 0.455 4.901 4.350 0.159 0.000 0.305 91 T C -2.203 172.734 174.700 0.394 0.000 1.064 91 T CA -1.804 60.631 62.100 0.558 0.000 1.008 91 T CB 1.831 71.041 68.868 0.570 0.000 1.078 91 T HN 0.509 nan 8.240 nan 0.000 0.459 92 P HA 0.076 nan 4.420 nan 0.000 0.218 92 P C 0.594 177.786 177.300 -0.180 0.000 1.148 92 P CA 0.480 63.355 63.100 -0.375 0.000 0.822 92 P CB -0.385 31.220 31.700 -0.159 0.000 0.784 93 A N 0.742 123.623 122.820 0.101 0.000 2.587 93 A HA -0.059 4.356 4.320 0.159 0.000 0.233 93 A C 1.041 178.697 177.584 0.119 0.000 1.049 93 A CA 0.457 52.593 52.037 0.165 0.000 0.754 93 A CB -0.456 18.780 19.000 0.393 0.000 0.977 93 A HN 0.111 nan 8.150 nan 0.000 0.509 94 R N 0.296 120.848 120.500 0.086 0.000 2.613 94 R HA 0.273 4.708 4.340 0.159 0.000 0.361 94 R C -0.351 176.006 176.300 0.094 0.000 1.072 94 R CA 0.740 56.884 56.100 0.073 0.000 1.089 94 R CB 0.115 30.431 30.300 0.026 0.000 1.343 94 R HN 1.052 nan 8.270 nan 0.000 0.571 95 S N -2.037 113.734 115.700 0.118 0.000 2.710 95 S HA -0.008 4.557 4.470 0.159 0.000 0.274 95 S C -0.215 174.235 174.600 -0.249 0.000 1.029 95 S CA -0.906 57.286 58.200 -0.014 0.000 0.864 95 S CB 0.375 63.556 63.200 -0.031 0.000 1.103 95 S HN 0.011 nan 8.310 nan 0.000 0.460 96 L N 1.754 122.648 121.223 -0.549 0.000 2.072 96 L HA 0.313 4.748 4.340 0.159 0.000 0.205 96 L C 2.383 179.093 176.870 -0.266 0.000 1.079 96 L CA 2.108 56.503 54.840 -0.742 0.000 0.752 96 L CB -1.326 40.319 42.059 -0.689 0.000 0.906 96 L HN 0.923 nan 8.230 nan 0.000 0.436 97 E N -0.091 120.005 120.200 -0.174 0.000 2.169 97 E HA -0.308 4.138 4.350 0.159 0.000 0.202 97 E C 1.444 178.016 176.600 -0.046 0.000 1.016 97 E CA 1.763 58.109 56.400 -0.090 0.000 0.817 97 E CB -0.040 29.621 29.700 -0.065 0.000 0.736 97 E HN 0.817 nan 8.360 nan 0.000 0.462 98 E N -0.533 119.658 120.200 -0.016 0.000 2.538 98 E HA 0.021 4.467 4.350 0.159 0.000 0.207 98 E C 0.025 176.703 176.600 0.130 0.000 1.002 98 E CA -0.467 55.956 56.400 0.040 0.000 0.952 98 E CB 0.018 29.740 29.700 0.036 0.000 1.031 98 E HN -0.025 nan 8.360 nan 0.000 0.476 99 F N 2.393 122.310 119.950 -0.055 0.000 2.506 99 F HA 0.246 4.868 4.527 0.159 0.000 0.371 99 F C 0.687 176.509 175.800 0.036 0.000 1.078 99 F CA -0.188 57.831 58.000 0.032 0.000 1.195 99 F CB 0.808 39.808 39.000 -0.001 0.000 1.099 99 F HN 0.011 nan 8.300 nan 0.000 0.548 100 N N 2.784 121.366 118.700 -0.196 0.000 1.952 100 N HA -0.014 4.821 4.740 0.159 0.000 0.228 100 N C -1.227 174.145 175.510 -0.231 0.000 1.398 100 N CA 0.061 52.968 53.050 -0.239 0.000 0.817 100 N CB 0.593 39.048 38.487 -0.053 0.000 1.101 100 N HN 0.548 nan 8.380 nan 0.000 0.498 101 D N 1.256 121.533 120.400 -0.205 0.000 2.278 101 D HA 0.341 5.077 4.640 0.159 0.000 0.245 101 D C -0.456 175.753 176.300 -0.151 0.000 1.052 101 D CA -0.229 53.638 54.000 -0.222 0.000 0.834 101 D CB 3.079 43.795 40.800 -0.140 0.000 1.194 101 D HN -0.185 nan 8.370 nan 0.000 0.481 102 V N 2.704 122.392 119.914 -0.376 0.000 2.487 102 V HA 0.383 4.599 4.120 0.159 0.000 0.298 102 V C -1.066 174.662 176.094 -0.610 0.000 1.028 102 V CA -0.837 61.303 62.300 -0.266 0.000 0.860 102 V CB 0.984 32.692 31.823 -0.192 0.000 0.991 102 V HN 0.381 nan 8.190 nan 0.000 0.427 103 Y N 4.262 124.229 120.300 -0.555 0.000 2.376 103 Y HA 0.739 5.385 4.550 0.160 0.000 0.340 103 Y C -0.071 175.383 175.900 -0.743 0.000 0.965 103 Y CA -0.825 56.779 58.100 -0.828 0.000 1.078 103 Y CB 1.822 39.339 38.460 -1.572 0.000 1.193 103 Y HN 0.462 nan 8.280 nan 0.000 0.452 104 L N 3.459 124.469 121.223 -0.355 0.000 2.334 104 L HA 0.877 5.312 4.340 0.159 0.000 0.272 104 L C -0.894 175.848 176.870 -0.214 0.000 1.020 104 L CA -1.310 53.363 54.840 -0.277 0.000 0.812 104 L CB 1.736 43.670 42.059 -0.210 0.000 1.264 104 L HN 0.294 nan 8.230 nan 0.000 0.439 105 V N 0.526 120.331 119.914 -0.181 0.000 2.686 105 V HA 0.668 4.883 4.120 0.159 0.000 0.306 105 V C -0.288 175.741 176.094 -0.109 0.000 1.065 105 V CA -0.312 61.905 62.300 -0.138 0.000 0.894 105 V CB 2.068 33.801 31.823 -0.151 0.000 1.004 105 V HN 0.901 nan 8.190 nan 0.000 0.424 106 T N 1.346 115.845 114.554 -0.090 0.000 2.787 106 T HA 0.435 4.881 4.350 0.159 0.000 0.297 106 T C -0.944 173.709 174.700 -0.079 0.000 1.221 106 T CA -0.586 61.460 62.100 -0.091 0.000 1.006 106 T CB 1.380 70.231 68.868 -0.028 0.000 1.328 106 T HN 0.740 nan 8.240 nan 0.000 0.509 107 H N 1.689 120.759 119.070 0.001 0.000 2.964 107 H HA 0.157 4.808 4.556 0.159 0.000 0.328 107 H C 0.179 175.511 175.328 0.006 0.000 1.030 107 H CA -0.149 55.905 56.048 0.010 0.000 1.445 107 H CB 0.555 30.318 29.762 0.002 0.000 1.449 107 H HN 0.300 nan 8.280 nan 0.000 0.581 108 L N 3.864 125.167 121.223 0.133 0.000 2.455 108 L HA 0.067 4.503 4.340 0.159 0.000 0.272 108 L C -0.187 176.733 176.870 0.083 0.000 1.174 108 L CA 0.304 55.199 54.840 0.092 0.000 0.869 108 L CB 0.190 42.306 42.059 0.096 0.000 1.130 108 L HN 0.516 nan 8.230 nan 0.000 0.474 109 M N 3.493 123.119 119.600 0.043 0.000 2.383 109 M HA 0.513 5.088 4.480 0.159 0.000 0.325 109 M C 0.778 177.091 176.300 0.021 0.000 1.092 109 M CA 0.103 55.415 55.300 0.021 0.000 0.961 109 M CB 2.102 34.693 32.600 -0.015 0.000 1.672 109 M HN 0.602 nan 8.290 nan 0.000 0.438 110 G N 1.728 110.543 108.800 0.025 0.000 2.796 110 G HA2 0.574 4.630 3.960 0.159 0.000 0.210 110 G HA3 0.574 4.630 3.960 0.159 0.000 0.210 110 G C -0.085 174.834 174.900 0.030 0.000 1.146 110 G CA 0.491 45.609 45.100 0.031 0.000 0.779 110 G HN 0.856 nan 8.290 nan 0.000 0.535 111 A N 0.343 123.177 122.820 0.022 0.000 2.604 111 A HA 0.611 5.027 4.320 0.159 0.000 0.295 111 A C -1.366 176.225 177.584 0.012 0.000 1.067 111 A CA -0.389 51.663 52.037 0.026 0.000 0.683 111 A CB 1.474 20.493 19.000 0.030 0.000 1.281 111 A HN 0.169 nan 8.150 nan 0.000 0.407 112 D N -0.173 120.239 120.400 0.021 0.000 2.627 112 D HA 0.483 5.218 4.640 0.159 0.000 0.259 112 D C 0.269 176.571 176.300 0.003 0.000 1.164 112 D CA -0.589 53.414 54.000 0.006 0.000 1.087 112 D CB 0.327 41.147 40.800 0.034 0.000 1.217 112 D HN 0.245 nan 8.370 nan 0.000 0.630 113 L N -0.047 121.165 121.223 -0.018 0.000 2.627 113 L HA 0.282 4.718 4.340 0.159 0.000 0.233 113 L C 0.898 177.768 176.870 -0.001 0.000 1.144 113 L CA 0.668 55.492 54.840 -0.028 0.000 0.892 113 L CB -1.339 40.676 42.059 -0.073 0.000 1.039 113 L HN 0.368 nan 8.230 nan 0.000 0.442 114 N N -1.199 117.515 118.700 0.024 0.000 2.336 114 N HA -0.054 4.782 4.740 0.159 0.000 0.177 114 N C 1.175 176.714 175.510 0.049 0.000 1.018 114 N CA 1.002 54.082 53.050 0.049 0.000 0.878 114 N CB -0.057 38.469 38.487 0.065 0.000 0.997 114 N HN 0.434 nan 8.380 nan 0.000 0.433 115 N N 0.278 119.004 118.700 0.044 0.000 2.459 115 N HA -0.001 4.834 4.740 0.159 0.000 0.181 115 N C 0.896 176.434 175.510 0.048 0.000 1.046 115 N CA 0.426 53.503 53.050 0.045 0.000 0.904 115 N CB 0.218 38.730 38.487 0.043 0.000 0.964 115 N HN 0.130 nan 8.380 nan 0.000 0.444 116 I N -0.155 120.442 120.570 0.046 0.000 2.494 116 I HA -0.068 4.198 4.170 0.159 0.000 0.250 116 I C 2.022 178.178 176.117 0.064 0.000 1.112 116 I CA 0.490 61.828 61.300 0.064 0.000 1.438 116 I CB -0.199 37.837 38.000 0.060 0.000 1.111 116 I HN -0.080 nan 8.210 nan 0.000 0.431 117 V N 1.934 121.874 119.914 0.043 0.000 2.515 117 V HA -0.260 3.955 4.120 0.159 0.000 0.250 117 V C 1.523 177.649 176.094 0.054 0.000 1.058 117 V CA 1.643 63.969 62.300 0.044 0.000 1.064 117 V CB -0.788 31.058 31.823 0.038 0.000 0.675 117 V HN 0.769 nan 8.190 nan 0.000 0.461 118 K N 0.211 120.644 120.400 0.055 0.000 2.945 118 K HA -0.314 4.102 4.320 0.159 0.000 0.248 118 K C 0.394 177.024 176.600 0.050 0.000 0.911 118 K CA 1.002 57.320 56.287 0.053 0.000 0.672 118 K CB -2.534 29.996 32.500 0.049 0.000 1.291 118 K HN 0.490 nan 8.250 nan 0.000 0.483 119 S N -1.934 113.798 115.700 0.054 0.000 3.225 119 S HA -0.237 4.328 4.470 0.159 0.000 0.308 119 S C 0.137 174.759 174.600 0.036 0.000 1.270 119 S CA 1.723 59.951 58.200 0.046 0.000 1.011 119 S CB -0.704 62.522 63.200 0.043 0.000 1.138 119 S HN 0.686 nan 8.310 nan 0.000 0.661 120 Q N 1.410 121.235 119.800 0.042 0.000 2.235 120 Q HA 0.338 4.774 4.340 0.159 0.000 0.250 120 Q C 0.340 176.368 176.000 0.047 0.000 0.909 120 Q CA -0.319 55.509 55.803 0.042 0.000 0.910 120 Q CB 1.051 29.817 28.738 0.047 0.000 1.223 120 Q HN 0.675 nan 8.270 nan 0.000 0.432 121 K N 2.078 122.503 120.400 0.043 0.000 2.350 121 K HA 0.309 4.724 4.320 0.159 0.000 0.279 121 K C -0.472 176.172 176.600 0.073 0.000 1.027 121 K CA -0.237 56.080 56.287 0.049 0.000 0.969 121 K CB 0.470 32.995 32.500 0.041 0.000 0.954 121 K HN 0.383 nan 8.250 nan 0.000 0.474 122 L N 2.457 123.732 121.223 0.086 0.000 2.399 122 L HA 0.258 4.693 4.340 0.159 0.000 0.265 122 L C 0.830 177.783 176.870 0.138 0.000 1.089 122 L CA -1.082 53.846 54.840 0.147 0.000 0.802 122 L CB 1.404 43.536 42.059 0.122 0.000 1.180 122 L HN 0.901 nan 8.230 nan 0.000 0.454 123 T N -3.547 111.112 114.554 0.173 0.000 2.813 123 T HA -0.005 4.441 4.350 0.159 0.000 0.297 123 T C 0.670 175.466 174.700 0.160 0.000 1.036 123 T CA -0.492 61.691 62.100 0.139 0.000 1.044 123 T CB 1.064 70.004 68.868 0.119 0.000 0.993 123 T HN 0.660 nan 8.240 nan 0.000 0.535 124 D N 0.362 120.845 120.400 0.137 0.000 2.116 124 D HA -0.144 4.592 4.640 0.159 0.000 0.193 124 D C 1.591 177.994 176.300 0.172 0.000 0.998 124 D CA 1.459 55.558 54.000 0.165 0.000 0.836 124 D CB -0.287 40.602 40.800 0.149 0.000 0.951 124 D HN 0.617 nan 8.370 nan 0.000 0.449 125 D N -1.440 119.050 120.400 0.150 0.000 2.182 125 D HA -0.160 4.575 4.640 0.159 0.000 0.201 125 D C 1.775 178.248 176.300 0.288 0.000 0.986 125 D CA 0.828 54.934 54.000 0.177 0.000 0.847 125 D CB -0.317 40.555 40.800 0.120 0.000 0.942 125 D HN 0.541 nan 8.370 nan 0.000 0.467 126 H N -0.179 118.979 119.070 0.147 0.000 2.343 126 H HA -0.033 4.619 4.556 0.160 0.000 0.303 126 H C 2.047 177.486 175.328 0.185 0.000 1.068 126 H CA 0.652 56.802 56.048 0.170 0.000 1.359 126 H CB 0.400 30.235 29.762 0.122 0.000 1.402 126 H HN -0.108 nan 8.280 nan 0.000 0.515 127 V N 1.369 121.383 119.914 0.166 0.000 2.255 127 V HA -0.324 3.891 4.120 0.159 0.000 0.247 127 V C 2.431 178.673 176.094 0.246 0.000 1.051 127 V CA 2.079 64.456 62.300 0.129 0.000 1.018 127 V CB -0.814 31.105 31.823 0.161 0.000 0.641 127 V HN 0.493 nan 8.190 nan 0.000 0.445 128 Q N -1.143 118.813 119.800 0.260 0.000 2.082 128 Q HA -0.302 4.134 4.340 0.159 0.000 0.211 128 Q C 2.158 178.363 176.000 0.342 0.000 1.002 128 Q CA 2.614 58.548 55.803 0.218 0.000 0.868 128 Q CB -0.369 28.379 28.738 0.016 0.000 0.931 128 Q HN 0.649 nan 8.270 nan 0.000 0.414 129 F N 0.462 120.382 119.950 -0.050 0.000 2.186 129 F HA -0.115 4.508 4.527 0.160 0.000 0.299 129 F C 1.700 177.410 175.800 -0.151 0.000 1.090 129 F CA 1.122 58.877 58.000 -0.407 0.000 1.307 129 F CB -0.142 38.637 39.000 -0.368 0.000 1.019 129 F HN -0.005 nan 8.300 nan 0.000 0.489 130 L N -0.576 120.566 121.223 -0.136 0.000 2.095 130 L HA -0.180 4.256 4.340 0.159 0.000 0.204 130 L C 2.371 179.120 176.870 -0.201 0.000 1.080 130 L CA 0.549 55.222 54.840 -0.278 0.000 0.759 130 L CB -0.549 41.379 42.059 -0.218 0.000 0.914 130 L HN 0.055 nan 8.230 nan 0.000 0.439 131 I N -0.891 119.670 120.570 -0.015 0.000 2.394 131 I HA -0.291 3.975 4.170 0.159 0.000 0.251 131 I C 2.474 178.492 176.117 -0.166 0.000 1.136 131 I CA 1.391 62.708 61.300 0.029 0.000 1.425 131 I CB -1.127 37.050 38.000 0.294 0.000 1.079 131 I HN 0.263 nan 8.210 nan 0.000 0.425 132 Y N 2.402 122.489 120.300 -0.354 0.000 2.097 132 Y HA -0.294 4.352 4.550 0.160 0.000 0.282 132 Y C 2.714 178.354 175.900 -0.434 0.000 1.152 132 Y CA 1.973 59.684 58.100 -0.647 0.000 1.136 132 Y CB -0.410 37.806 38.460 -0.405 0.000 0.975 132 Y HN 0.222 nan 8.280 nan 0.000 0.498 133 Q N -0.114 119.400 119.800 -0.477 0.000 2.124 133 Q HA -0.169 4.267 4.340 0.159 0.000 0.202 133 Q C 2.364 178.134 176.000 -0.383 0.000 0.977 133 Q CA 1.992 57.513 55.803 -0.470 0.000 0.850 133 Q CB -0.209 28.239 28.738 -0.484 0.000 0.901 133 Q HN 0.581 nan 8.270 nan 0.000 0.429 134 I N 0.604 120.974 120.570 -0.333 0.000 2.163 134 I HA -0.316 3.949 4.170 0.159 0.000 0.243 134 I C 2.154 178.097 176.117 -0.290 0.000 1.085 134 I CA 1.226 62.366 61.300 -0.268 0.000 1.347 134 I CB -0.266 37.608 38.000 -0.209 0.000 1.044 134 I HN 0.197 nan 8.210 nan 0.000 0.408 135 L N -0.065 120.953 121.223 -0.342 0.000 2.141 135 L HA -0.179 4.256 4.340 0.159 0.000 0.209 135 L C 2.745 179.403 176.870 -0.355 0.000 1.094 135 L CA 1.109 55.752 54.840 -0.330 0.000 0.763 135 L CB -0.536 41.311 42.059 -0.353 0.000 0.908 135 L HN 0.184 nan 8.230 nan 0.000 0.437 136 R N 0.156 120.371 120.500 -0.475 0.000 2.070 136 R HA -0.136 4.299 4.340 0.159 0.000 0.233 136 R C 2.341 178.496 176.300 -0.241 0.000 1.137 136 R CA 1.520 57.408 56.100 -0.353 0.000 0.945 136 R CB -0.586 29.447 30.300 -0.446 0.000 0.845 136 R HN 0.395 nan 8.270 nan 0.000 0.430 137 G N 0.948 109.602 108.800 -0.244 0.000 2.446 137 G HA2 -0.270 3.786 3.960 0.159 0.000 0.217 137 G HA3 -0.270 3.786 3.960 0.159 0.000 0.217 137 G C 1.453 176.168 174.900 -0.309 0.000 1.168 137 G CA 0.629 45.529 45.100 -0.333 0.000 0.771 137 G HN 0.212 nan 8.290 nan 0.000 0.551 138 L N 0.011 121.052 121.223 -0.303 0.000 2.017 138 L HA -0.075 4.361 4.340 0.159 0.000 0.208 138 L C 2.904 179.529 176.870 -0.409 0.000 1.073 138 L CA 1.589 56.176 54.840 -0.421 0.000 0.745 138 L CB -0.394 41.399 42.059 -0.442 0.000 0.894 138 L HN 0.249 nan 8.230 nan 0.000 0.432 139 K N -0.429 119.830 120.400 -0.236 0.000 2.077 139 K HA -0.312 4.104 4.320 0.159 0.000 0.213 139 K C 2.199 178.772 176.600 -0.046 0.000 1.051 139 K CA 2.378 58.612 56.287 -0.089 0.000 0.929 139 K CB -0.370 32.102 32.500 -0.046 0.000 0.715 139 K HN 0.263 nan 8.250 nan 0.000 0.451 140 Y N 0.782 120.925 120.300 -0.263 0.000 2.220 140 Y HA -0.109 4.536 4.550 0.159 0.000 0.291 140 Y C 1.940 177.750 175.900 -0.150 0.000 1.129 140 Y CA 1.387 59.341 58.100 -0.244 0.000 1.161 140 Y CB -0.105 38.016 38.460 -0.566 0.000 0.997 140 Y HN -0.008 nan 8.280 nan 0.000 0.522 141 I N -0.049 120.486 120.570 -0.058 0.000 2.142 141 I HA -0.383 3.883 4.170 0.159 0.000 0.240 141 I C 2.276 178.388 176.117 -0.009 0.000 1.078 141 I CA 2.016 63.276 61.300 -0.066 0.000 1.343 141 I CB -0.650 37.332 38.000 -0.030 0.000 1.046 141 I HN 0.323 nan 8.210 nan 0.000 0.405 142 H N -0.214 118.821 119.070 -0.058 0.000 2.421 142 H HA -0.146 4.505 4.556 0.159 0.000 0.298 142 H C 2.480 177.776 175.328 -0.053 0.000 1.087 142 H CA 1.227 57.254 56.048 -0.036 0.000 1.330 142 H CB -0.016 29.740 29.762 -0.010 0.000 1.388 142 H HN 0.410 nan 8.280 nan 0.000 0.526 143 S N 0.560 116.277 115.700 0.027 0.000 2.474 143 S HA -0.026 4.539 4.470 0.159 0.000 0.235 143 S C 2.020 176.587 174.600 -0.055 0.000 0.997 143 S CA 0.585 58.771 58.200 -0.024 0.000 0.949 143 S CB 0.052 63.214 63.200 -0.063 0.000 0.766 143 S HN 0.411 nan 8.310 nan 0.000 0.517 144 A N 0.918 123.678 122.820 -0.100 0.000 2.278 144 A HA 0.268 4.683 4.320 0.159 0.000 0.212 144 A C 0.773 178.370 177.584 0.022 0.000 1.213 144 A CA 0.395 52.400 52.037 -0.054 0.000 0.840 144 A CB -0.583 18.334 19.000 -0.139 0.000 0.866 144 A HN 0.409 nan 8.150 nan 0.000 0.489 145 D N -0.944 119.475 120.400 0.031 0.000 2.708 145 D HA -0.158 4.578 4.640 0.159 0.000 0.236 145 D C -0.584 175.753 176.300 0.062 0.000 1.146 145 D CA 0.851 54.878 54.000 0.045 0.000 0.662 145 D CB -1.360 39.467 40.800 0.046 0.000 1.059 145 D HN 0.503 nan 8.370 nan 0.000 0.428 146 I N 1.058 121.666 120.570 0.064 0.000 2.406 146 I HA 0.360 4.625 4.170 0.159 0.000 0.290 146 I C 0.730 176.936 176.117 0.149 0.000 0.999 146 I CA -0.811 60.528 61.300 0.065 0.000 1.124 146 I CB 1.492 39.481 38.000 -0.019 0.000 1.289 146 I HN -0.080 nan 8.210 nan 0.000 0.441 147 I N 5.493 126.131 120.570 0.113 0.000 2.353 147 I HA 0.150 4.415 4.170 0.159 0.000 0.293 147 I C 1.286 177.491 176.117 0.147 0.000 0.992 147 I CA -0.285 61.105 61.300 0.151 0.000 1.268 147 I CB 1.152 39.205 38.000 0.088 0.000 1.387 147 I HN 0.677 nan 8.210 nan 0.000 0.478 148 H N 6.372 125.511 119.070 0.115 0.000 2.317 148 H HA 0.049 4.699 4.556 0.157 0.000 0.304 148 H C 1.595 176.943 175.328 0.034 0.000 1.067 148 H CA 1.874 57.955 56.048 0.054 0.000 1.352 148 H CB 0.433 30.217 29.762 0.037 0.000 1.398 148 H HN 0.706 nan 8.280 nan 0.000 0.510 149 R N -0.959 119.703 120.500 0.271 0.000 3.218 149 R HA -0.175 4.261 4.340 0.159 0.000 0.397 149 R C -0.609 175.787 176.300 0.160 0.000 0.440 149 R CA 1.412 57.578 56.100 0.109 0.000 1.454 149 R CB -1.317 28.987 30.300 0.007 0.000 1.907 149 R HN 0.406 nan 8.270 nan 0.000 0.306 150 D N 0.333 120.965 120.400 0.387 0.000 2.992 150 D HA 0.271 5.006 4.640 0.159 0.000 0.372 150 D C -0.761 175.663 176.300 0.206 0.000 1.374 150 D CA -0.214 53.943 54.000 0.261 0.000 0.769 150 D CB 0.423 41.332 40.800 0.183 0.000 1.215 150 D HN 0.126 nan 8.370 nan 0.000 0.473 151 L N 1.875 123.094 121.223 -0.007 0.000 2.453 151 L HA 0.268 4.703 4.340 0.159 0.000 0.272 151 L C 0.285 177.079 176.870 -0.126 0.000 1.182 151 L CA 0.665 55.340 54.840 -0.275 0.000 0.858 151 L CB 0.387 42.276 42.059 -0.284 0.000 1.120 151 L HN 0.247 nan 8.230 nan 0.000 0.474 152 K N 2.104 122.367 120.400 -0.229 0.000 2.685 152 K HA 0.318 4.734 4.320 0.159 0.000 0.290 152 K C -2.840 173.544 176.600 -0.361 0.000 1.018 152 K CA -1.417 54.607 56.287 -0.438 0.000 0.860 152 K CB 0.933 33.275 32.500 -0.263 0.000 1.498 152 K HN -0.035 nan 8.250 nan 0.000 0.390 153 P HA -0.263 nan 4.420 nan 0.000 0.216 153 P C 1.270 178.511 177.300 -0.098 0.000 1.154 153 P CA 2.280 65.239 63.100 -0.234 0.000 0.865 153 P CB 0.063 31.650 31.700 -0.188 0.000 0.789 154 S N -2.343 113.333 115.700 -0.041 0.000 2.555 154 S HA -0.038 4.527 4.470 0.159 0.000 0.230 154 S C 1.459 176.169 174.600 0.184 0.000 0.978 154 S CA 0.798 59.056 58.200 0.095 0.000 0.934 154 S CB -1.274 61.996 63.200 0.117 0.000 0.766 154 S HN 0.217 nan 8.310 nan 0.000 0.533 155 N N 0.256 118.998 118.700 0.070 0.000 2.270 155 N HA 0.328 5.163 4.740 0.159 0.000 0.198 155 N C -0.894 174.575 175.510 -0.068 0.000 1.117 155 N CA -0.067 53.014 53.050 0.052 0.000 0.845 155 N CB 0.218 38.740 38.487 0.058 0.000 0.980 155 N HN 0.360 nan 8.380 nan 0.000 0.486 156 L N 1.415 122.588 121.223 -0.084 0.000 2.301 156 L HA 0.523 4.959 4.340 0.159 0.000 0.278 156 L C -0.384 176.429 176.870 -0.095 0.000 1.022 156 L CA -0.700 54.072 54.840 -0.113 0.000 0.854 156 L CB 1.435 43.412 42.059 -0.137 0.000 1.226 156 L HN -0.063 nan 8.230 nan 0.000 0.429 157 A N 4.039 126.796 122.820 -0.105 0.000 2.310 157 A HA 0.835 5.250 4.320 0.159 0.000 0.299 157 A C -0.397 177.140 177.584 -0.078 0.000 1.147 157 A CA -0.398 51.586 52.037 -0.089 0.000 0.818 157 A CB 0.999 19.936 19.000 -0.105 0.000 1.096 157 A HN 0.422 nan 8.150 nan 0.000 0.495 158 V N 2.440 122.324 119.914 -0.050 0.000 2.808 158 V HA 0.415 4.630 4.120 0.159 0.000 0.308 158 V C -0.518 175.571 176.094 -0.008 0.000 1.099 158 V CA -1.144 61.134 62.300 -0.037 0.000 0.920 158 V CB 1.746 33.556 31.823 -0.023 0.000 1.014 158 V HN 1.084 nan 8.190 nan 0.000 0.425 159 N N 1.337 120.036 118.700 -0.001 0.000 2.491 159 N HA 0.281 5.116 4.740 0.159 0.000 0.279 159 N C 0.715 176.249 175.510 0.041 0.000 1.236 159 N CA -0.622 52.438 53.050 0.016 0.000 0.982 159 N CB 0.762 39.251 38.487 0.004 0.000 1.194 159 N HN 0.710 nan 8.380 nan 0.000 0.582 160 E N -1.174 119.050 120.200 0.040 0.000 2.219 160 E HA -0.203 4.242 4.350 0.159 0.000 0.198 160 E C -0.221 176.411 176.600 0.053 0.000 0.998 160 E CA 1.278 57.704 56.400 0.043 0.000 0.818 160 E CB -0.092 29.627 29.700 0.032 0.000 0.741 160 E HN 0.577 nan 8.360 nan 0.000 0.477 161 D N -0.933 119.505 120.400 0.063 0.000 2.319 161 D HA 0.088 4.823 4.640 0.159 0.000 0.230 161 D C 0.125 176.530 176.300 0.175 0.000 1.094 161 D CA 0.109 54.159 54.000 0.083 0.000 0.856 161 D CB 0.419 41.260 40.800 0.067 0.000 0.915 161 D HN -0.124 nan 8.370 nan 0.000 0.517 162 S N -0.244 115.565 115.700 0.181 0.000 3.382 162 S HA -0.204 4.362 4.470 0.159 0.000 0.293 162 S C -0.114 174.580 174.600 0.158 0.000 1.262 162 S CA 0.390 58.748 58.200 0.263 0.000 0.969 162 S CB -1.154 62.348 63.200 0.502 0.000 1.136 162 S HN 0.473 nan 8.310 nan 0.000 0.635 163 E N 0.564 120.822 120.200 0.098 0.000 2.290 163 E HA 0.411 4.856 4.350 0.159 0.000 0.277 163 E C 0.000 176.540 176.600 -0.100 0.000 1.035 163 E CA -0.098 56.291 56.400 -0.018 0.000 0.873 163 E CB 1.021 30.727 29.700 0.010 0.000 1.029 163 E HN 0.467 nan 8.360 nan 0.000 0.419 164 L N 2.932 124.044 121.223 -0.186 0.000 2.334 164 L HA 0.441 4.876 4.340 0.159 0.000 0.276 164 L C -0.981 175.795 176.870 -0.156 0.000 1.014 164 L CA -0.587 54.147 54.840 -0.177 0.000 0.815 164 L CB 0.958 42.874 42.059 -0.239 0.000 1.268 164 L HN 0.391 nan 8.230 nan 0.000 0.428 165 K N 5.833 126.155 120.400 -0.131 0.000 2.443 165 K HA 0.485 4.901 4.320 0.159 0.000 0.252 165 K C -1.132 175.401 176.600 -0.112 0.000 0.933 165 K CA -0.670 55.549 56.287 -0.113 0.000 0.792 165 K CB 2.403 34.846 32.500 -0.095 0.000 1.185 165 K HN 0.534 nan 8.250 nan 0.000 0.425 166 I N 4.529 125.036 120.570 -0.104 0.000 2.556 166 I HA 0.083 4.348 4.170 0.159 0.000 0.284 166 I C 0.020 176.109 176.117 -0.046 0.000 1.114 166 I CA -0.006 61.238 61.300 -0.093 0.000 1.418 166 I CB 0.116 38.060 38.000 -0.094 0.000 1.394 166 I HN 0.315 nan 8.210 nan 0.000 0.552 167 L N 5.101 126.304 121.223 -0.033 0.000 2.303 167 L HA 0.364 4.800 4.340 0.159 0.000 0.266 167 L C 0.460 177.390 176.870 0.101 0.000 1.011 167 L CA -0.623 54.191 54.840 -0.042 0.000 0.818 167 L CB 1.706 43.647 42.059 -0.198 0.000 1.326 167 L HN 0.592 nan 8.230 nan 0.000 0.435 168 D N -0.601 119.817 120.400 0.029 0.000 2.366 168 D HA 0.077 4.813 4.640 0.159 0.000 0.205 168 D C 0.683 177.055 176.300 0.120 0.000 1.022 168 D CA -0.233 53.788 54.000 0.035 0.000 0.868 168 D CB 0.157 40.919 40.800 -0.062 0.000 0.953 168 D HN 0.297 nan 8.370 nan 0.000 0.514 184 A N 3.895 125.878 122.820 -1.396 0.000 2.269 184 A HA 0.583 4.998 4.320 0.159 0.000 0.302 184 A C 1.157 178.173 177.584 -0.947 0.000 1.266 184 A CA 0.435 51.718 52.037 -1.256 0.000 0.894 184 A CB 1.308 19.449 19.000 -1.431 0.000 1.147 184 A HN 1.525 nan 8.150 nan 0.000 0.537 185 T N 1.343 115.646 114.554 -0.418 0.000 3.139 185 T HA -0.131 4.314 4.350 0.159 0.000 0.267 185 T C 1.620 176.276 174.700 -0.074 0.000 1.164 185 T CA 1.862 63.865 62.100 -0.161 0.000 1.075 185 T CB -0.561 68.249 68.868 -0.097 0.000 0.904 185 T HN 0.801 nan 8.240 nan 0.000 0.540 186 R N -1.637 118.752 120.500 -0.184 0.000 2.265 186 R HA 0.099 4.534 4.340 0.159 0.000 0.194 186 R C 1.564 177.921 176.300 0.095 0.000 0.931 186 R CA 0.043 56.129 56.100 -0.023 0.000 1.032 186 R CB -0.427 29.866 30.300 -0.012 0.000 0.980 186 R HN 0.348 nan 8.270 nan 0.000 0.497 187 W N 0.841 122.100 121.300 -0.067 0.000 2.387 187 W HA -0.075 4.675 4.660 0.150 0.000 0.272 187 W C 0.536 176.822 176.519 -0.389 0.000 1.224 187 W CA 0.504 57.674 57.345 -0.292 0.000 1.210 187 W CB -0.556 28.570 29.460 -0.557 0.000 1.125 187 W HN 0.201 nan 8.180 nan 0.000 0.572 188 Y N -0.742 119.776 120.300 0.364 0.000 2.467 188 Y HA 0.271 4.917 4.550 0.160 0.000 0.250 188 Y C 1.188 177.291 175.900 0.338 0.000 1.155 188 Y CA -0.648 57.645 58.100 0.322 0.000 1.249 188 Y CB -0.400 38.183 38.460 0.205 0.000 1.146 188 Y HN -0.387 nan 8.280 nan 0.000 0.524 189 R N 1.701 122.405 120.500 0.340 0.000 2.442 189 R HA 0.395 4.831 4.340 0.159 0.000 0.291 189 R C 0.389 176.749 176.300 0.100 0.000 1.069 189 R CA -0.116 56.099 56.100 0.192 0.000 1.022 189 R CB 0.640 30.986 30.300 0.076 0.000 0.976 189 R HN 0.193 nan 8.270 nan 0.000 0.443 190 A N 5.947 128.744 122.820 -0.038 0.000 2.565 190 A HA 0.070 4.485 4.320 0.159 0.000 0.237 190 A C -1.140 176.148 177.584 -0.494 0.000 1.053 190 A CA -1.031 50.712 52.037 -0.491 0.000 0.755 190 A CB 0.015 18.845 19.000 -0.284 0.000 0.980 190 A HN 0.541 nan 8.150 nan 0.000 0.506 191 P HA -0.246 nan 4.420 nan 0.000 0.216 191 P C 1.182 178.376 177.300 -0.176 0.000 1.150 191 P CA 1.733 64.564 63.100 -0.448 0.000 0.843 191 P CB 0.020 31.374 31.700 -0.577 0.000 0.787 192 E N 0.679 120.761 120.200 -0.198 0.000 2.110 192 E HA -0.163 4.283 4.350 0.159 0.000 0.193 192 E C 2.165 178.957 176.600 0.320 0.000 0.988 192 E CA 1.086 57.549 56.400 0.104 0.000 0.804 192 E CB -1.342 28.246 29.700 -0.186 0.000 0.745 192 E HN 0.302 nan 8.360 nan 0.000 0.458 193 I N 0.750 121.340 120.570 0.033 0.000 2.286 193 I HA -0.232 4.033 4.170 0.159 0.000 0.248 193 I C 2.710 178.903 176.117 0.127 0.000 1.115 193 I CA 1.280 62.551 61.300 -0.049 0.000 1.392 193 I CB -0.299 37.517 38.000 -0.307 0.000 1.065 193 I HN 0.062 nan 8.210 nan 0.000 0.418 194 M N -0.302 119.357 119.600 0.099 0.000 2.492 194 M HA -0.047 4.529 4.480 0.159 0.000 0.262 194 M C 1.416 177.908 176.300 0.319 0.000 1.090 194 M CA 1.133 56.555 55.300 0.202 0.000 1.110 194 M CB 0.062 32.628 32.600 -0.056 0.000 1.407 194 M HN 0.198 nan 8.290 nan 0.000 0.470 195 L N -0.017 121.368 121.223 0.271 0.000 2.728 195 L HA 0.170 4.605 4.340 0.159 0.000 0.235 195 L C -0.001 177.004 176.870 0.224 0.000 1.197 195 L CA -0.330 54.665 54.840 0.257 0.000 0.992 195 L CB -0.649 41.601 42.059 0.319 0.000 1.263 195 L HN 0.306 nan 8.230 nan 0.000 0.484 196 N N -0.107 118.745 118.700 0.254 0.000 2.702 196 N HA -0.278 4.558 4.740 0.159 0.000 0.255 196 N C 0.986 176.627 175.510 0.219 0.000 0.983 196 N CA 0.413 53.604 53.050 0.235 0.000 0.768 196 N CB -0.543 38.005 38.487 0.101 0.000 0.918 196 N HN 0.504 nan 8.380 nan 0.000 0.540 197 W N -0.032 121.357 121.300 0.149 0.000 2.363 197 W HA -0.166 4.575 4.660 0.134 0.000 0.296 197 W C 1.454 177.879 176.519 -0.156 0.000 1.212 197 W CA 1.585 58.956 57.345 0.042 0.000 1.260 197 W CB -0.140 29.384 29.460 0.106 0.000 1.131 197 W HN 0.486 nan 8.180 nan 0.000 0.530 198 M N -1.772 117.634 119.600 -0.324 0.000 2.961 198 M HA -0.296 4.280 4.480 0.159 0.000 0.198 198 M C -1.101 174.703 176.300 -0.827 0.000 0.610 198 M CA 1.650 56.583 55.300 -0.613 0.000 0.755 198 M CB -2.107 30.292 32.600 -0.335 0.000 2.707 198 M HN 0.131 nan 8.290 nan 0.000 0.299 199 H N -1.126 117.624 119.070 -0.534 0.000 2.336 199 H HA 0.543 5.191 4.556 0.153 0.000 0.230 199 H C -0.924 174.228 175.328 -0.293 0.000 1.426 199 H CA -0.644 55.226 56.048 -0.296 0.000 1.359 199 H CB -0.257 29.463 29.762 -0.071 0.000 1.555 199 H HN 0.176 nan 8.280 nan 0.000 0.512 200 Y N 0.507 120.871 120.300 0.106 0.000 2.511 200 Y HA 0.048 4.678 4.550 0.134 0.000 0.332 200 Y C 1.013 176.913 175.900 -0.001 0.000 1.177 200 Y CA -0.152 57.966 58.100 0.029 0.000 1.422 200 Y CB 0.279 38.752 38.460 0.022 0.000 1.271 200 Y HN 0.423 nan 8.280 nan 0.000 0.550 201 N N 1.929 120.703 118.700 0.123 0.000 2.483 201 N HA 0.052 4.887 4.740 0.159 0.000 0.269 201 N C 0.904 176.411 175.510 -0.004 0.000 1.209 201 N CA -0.283 52.786 53.050 0.033 0.000 0.969 201 N CB 0.702 39.184 38.487 -0.008 0.000 1.173 201 N HN 0.702 nan 8.380 nan 0.000 0.475 202 Q N -0.156 119.570 119.800 -0.124 0.000 2.217 202 Q HA -0.166 4.270 4.340 0.159 0.000 0.209 202 Q C 1.195 177.088 176.000 -0.178 0.000 0.988 202 Q CA 1.828 57.411 55.803 -0.367 0.000 0.878 202 Q CB -0.295 28.037 28.738 -0.676 0.000 0.909 202 Q HN 0.755 nan 8.270 nan 0.000 0.424 203 T N -1.881 112.650 114.554 -0.039 0.000 3.163 203 T HA -0.007 4.439 4.350 0.159 0.000 0.260 203 T C 1.783 176.555 174.700 0.121 0.000 1.156 203 T CA 0.699 62.842 62.100 0.072 0.000 1.072 203 T CB -0.527 68.382 68.868 0.069 0.000 0.937 203 T HN 0.255 nan 8.240 nan 0.000 0.528 204 V N -0.033 119.931 119.914 0.085 0.000 2.343 204 V HA -0.159 4.056 4.120 0.159 0.000 0.247 204 V C 2.166 178.370 176.094 0.183 0.000 1.051 204 V CA 1.893 64.248 62.300 0.092 0.000 1.036 204 V CB -0.801 31.011 31.823 -0.019 0.000 0.654 204 V HN 0.262 nan 8.190 nan 0.000 0.451 205 D N 0.545 121.065 120.400 0.199 0.000 2.144 205 D HA -0.071 4.664 4.640 0.159 0.000 0.199 205 D C 2.230 178.642 176.300 0.186 0.000 0.984 205 D CA 1.448 55.571 54.000 0.204 0.000 0.834 205 D CB -0.167 40.808 40.800 0.291 0.000 0.955 205 D HN 0.407 nan 8.370 nan 0.000 0.465 206 I N 0.398 121.095 120.570 0.212 0.000 2.286 206 I HA -0.223 4.043 4.170 0.159 0.000 0.248 206 I C 2.371 178.600 176.117 0.187 0.000 1.115 206 I CA 0.710 62.111 61.300 0.167 0.000 1.392 206 I CB -0.916 37.180 38.000 0.160 0.000 1.065 206 I HN 0.288 nan 8.210 nan 0.000 0.418 207 W N 2.143 123.490 121.300 0.078 0.000 2.335 207 W HA -0.260 4.513 4.660 0.188 0.000 0.311 207 W C 2.586 179.184 176.519 0.131 0.000 1.213 207 W CA 2.021 59.426 57.345 0.100 0.000 1.274 207 W CB -0.308 29.200 29.460 0.080 0.000 1.148 207 W HN 0.107 nan 8.180 nan 0.000 0.498 208 S N 0.777 116.679 115.700 0.337 0.000 2.359 208 S HA -0.210 4.355 4.470 0.159 0.000 0.224 208 S C 1.837 176.507 174.600 0.117 0.000 1.035 208 S CA 1.830 60.188 58.200 0.264 0.000 1.018 208 S CB -0.906 62.419 63.200 0.209 0.000 0.876 208 S HN 0.142 nan 8.310 nan 0.000 0.448 209 V N 1.793 121.737 119.914 0.050 0.000 2.332 209 V HA -0.172 4.043 4.120 0.159 0.000 0.248 209 V C 2.644 178.718 176.094 -0.033 0.000 1.055 209 V CA 1.943 64.239 62.300 -0.006 0.000 1.038 209 V CB -1.582 30.233 31.823 -0.013 0.000 0.651 209 V HN 0.599 nan 8.190 nan 0.000 0.450 210 G N -0.960 107.795 108.800 -0.075 0.000 2.446 210 G HA2 -0.291 3.765 3.960 0.159 0.000 0.217 210 G HA3 -0.291 3.765 3.960 0.159 0.000 0.217 210 G C 1.715 176.508 174.900 -0.179 0.000 1.168 210 G CA 1.435 46.435 45.100 -0.166 0.000 0.771 210 G HN 0.560 nan 8.290 nan 0.000 0.551 211 C N 0.157 119.371 119.300 -0.143 0.000 2.440 211 C HA 0.122 4.677 4.460 0.159 0.000 0.278 211 C C 2.808 177.856 174.990 0.096 0.000 1.295 211 C CA 0.265 59.256 59.018 -0.046 0.000 1.738 211 C CB -0.975 26.847 27.740 0.137 0.000 1.987 211 C HN 0.458 nan 8.230 nan 0.000 0.492 212 I N 0.507 121.154 120.570 0.129 0.000 2.233 212 I HA -0.238 4.028 4.170 0.159 0.000 0.243 212 I C 2.663 178.782 176.117 0.004 0.000 1.093 212 I CA 1.591 62.940 61.300 0.082 0.000 1.380 212 I CB -0.415 37.570 38.000 -0.026 0.000 1.067 212 I HN 0.348 nan 8.210 nan 0.000 0.413 213 M N 0.933 120.510 119.600 -0.039 0.000 2.065 213 M HA -0.245 4.331 4.480 0.159 0.000 0.259 213 M C 2.463 178.695 176.300 -0.113 0.000 1.069 213 M CA 2.405 57.664 55.300 -0.068 0.000 1.110 213 M CB -0.212 32.333 32.600 -0.092 0.000 1.328 213 M HN 0.228 nan 8.290 nan 0.000 0.405 214 A N 0.104 122.822 122.820 -0.169 0.000 1.903 214 A HA -0.299 4.117 4.320 0.159 0.000 0.219 214 A C 2.003 179.568 177.584 -0.032 0.000 1.191 214 A CA 2.345 54.280 52.037 -0.170 0.000 0.638 214 A CB -1.192 17.730 19.000 -0.130 0.000 0.823 214 A HN 0.772 nan 8.150 nan 0.000 0.451 215 E N -0.362 119.828 120.200 -0.017 0.000 2.110 215 E HA -0.160 4.285 4.350 0.159 0.000 0.193 215 E C 1.895 178.505 176.600 0.016 0.000 0.988 215 E CA 1.140 57.549 56.400 0.015 0.000 0.804 215 E CB -0.199 29.553 29.700 0.086 0.000 0.745 215 E HN 0.678 nan 8.360 nan 0.000 0.458 216 L N 0.314 121.538 121.223 0.003 0.000 2.156 216 L HA -0.135 4.300 4.340 0.159 0.000 0.208 216 L C 2.398 179.277 176.870 0.015 0.000 1.095 216 L CA 0.555 55.395 54.840 -0.000 0.000 0.770 216 L CB -0.191 41.852 42.059 -0.026 0.000 0.914 216 L HN 0.215 nan 8.230 nan 0.000 0.439 217 L N -0.680 120.548 121.223 0.009 0.000 2.209 217 L HA -0.087 4.349 4.340 0.159 0.000 0.207 217 L C 2.606 179.505 176.870 0.049 0.000 1.094 217 L CA 1.538 56.394 54.840 0.025 0.000 0.790 217 L CB -0.347 41.701 42.059 -0.018 0.000 0.932 217 L HN 0.415 nan 8.230 nan 0.000 0.447 218 T N -5.270 109.315 114.554 0.051 0.000 3.023 218 T HA 0.231 4.676 4.350 0.159 0.000 0.249 218 T C 1.523 176.231 174.700 0.013 0.000 1.050 218 T CA 0.601 62.727 62.100 0.043 0.000 1.088 218 T CB 0.814 69.712 68.868 0.049 0.000 0.946 218 T HN 0.358 nan 8.240 nan 0.000 0.480 219 G N 1.872 110.681 108.800 0.014 0.000 2.199 219 G HA2 -0.221 3.835 3.960 0.159 0.000 0.254 219 G HA3 -0.221 3.835 3.960 0.159 0.000 0.254 219 G C 0.109 175.005 174.900 -0.006 0.000 0.982 219 G CA -0.060 45.047 45.100 0.011 0.000 0.632 219 G HN 0.745 nan 8.290 nan 0.000 0.529 220 R N 0.695 121.176 120.500 -0.031 0.000 2.562 220 R HA 0.548 4.984 4.340 0.159 0.000 0.298 220 R C -0.221 176.012 176.300 -0.110 0.000 0.961 220 R CA -0.470 55.584 56.100 -0.078 0.000 0.881 220 R CB 1.219 31.454 30.300 -0.109 0.000 1.159 220 R HN 0.121 nan 8.270 nan 0.000 0.450 221 T N 3.167 117.623 114.554 -0.163 0.000 2.905 221 T HA -0.064 4.381 4.350 0.159 0.000 0.299 221 T C 1.255 175.753 174.700 -0.336 0.000 1.024 221 T CA 0.045 61.983 62.100 -0.270 0.000 1.151 221 T CB 0.414 68.956 68.868 -0.544 0.000 0.987 221 T HN 0.407 nan 8.240 nan 0.000 0.535 222 L N 2.939 123.937 121.223 -0.375 0.000 2.102 222 L HA 0.345 4.780 4.340 0.159 0.000 0.202 222 L C 0.474 176.930 176.870 -0.690 0.000 1.076 222 L CA 1.450 55.950 54.840 -0.567 0.000 0.761 222 L CB 0.021 41.652 42.059 -0.713 0.000 0.921 222 L HN 0.674 nan 8.230 nan 0.000 0.444 223 F N 1.918 121.720 119.950 -0.246 0.000 2.371 223 F HA 0.387 5.020 4.527 0.177 0.000 0.343 223 F C -2.009 173.541 175.800 -0.417 0.000 1.150 223 F CA -1.872 55.997 58.000 -0.219 0.000 1.220 223 F CB 0.519 39.482 39.000 -0.061 0.000 1.475 223 F HN 0.027 nan 8.300 nan 0.000 0.521 224 P HA 0.112 nan 4.420 nan 0.000 0.238 224 P C 0.456 177.567 177.300 -0.314 0.000 1.794 224 P CA 0.179 62.732 63.100 -0.912 0.000 1.088 224 P CB 0.418 31.614 31.700 -0.841 0.000 1.923 225 G N 1.829 110.631 108.800 0.002 0.000 2.398 225 G HA2 0.191 4.246 3.960 0.159 0.000 0.246 225 G HA3 0.191 4.246 3.960 0.159 0.000 0.246 225 G C 1.193 176.274 174.900 0.303 0.000 1.289 225 G CA -0.142 45.060 45.100 0.170 0.000 0.869 225 G HN 0.372 nan 8.290 nan 0.000 0.543 226 T N -1.320 113.343 114.554 0.183 0.000 3.043 226 T HA 0.128 4.573 4.350 0.159 0.000 0.263 226 T C 0.519 175.308 174.700 0.149 0.000 1.094 226 T CA 1.007 63.214 62.100 0.178 0.000 1.127 226 T CB -0.083 68.850 68.868 0.109 0.000 0.905 226 T HN 0.675 nan 8.240 nan 0.000 0.490 227 D N -1.518 118.962 120.400 0.133 0.000 2.759 227 D HA 0.167 4.903 4.640 0.159 0.000 0.321 227 D C 0.643 177.020 176.300 0.128 0.000 1.267 227 D CA -0.876 53.199 54.000 0.123 0.000 0.933 227 D CB 0.063 40.923 40.800 0.101 0.000 1.431 227 D HN -0.086 nan 8.370 nan 0.000 0.504 228 H N -0.385 118.714 119.070 0.049 0.000 2.353 228 H HA -0.014 4.554 4.556 0.020 0.000 0.300 228 H C 1.317 176.669 175.328 0.039 0.000 1.090 228 H CA 1.211 57.284 56.048 0.042 0.000 1.327 228 H CB 0.391 30.166 29.762 0.022 0.000 1.383 228 H HN 0.316 nan 8.280 nan 0.000 0.508 229 I N 0.846 121.501 120.570 0.142 0.000 2.480 229 I HA -0.170 4.095 4.170 0.159 0.000 0.251 229 I C 2.031 178.174 176.117 0.043 0.000 1.124 229 I CA 1.078 62.434 61.300 0.093 0.000 1.444 229 I CB -0.638 37.419 38.000 0.096 0.000 1.098 229 I HN 0.214 nan 8.210 nan 0.000 0.428 230 D N 0.475 120.905 120.400 0.051 0.000 2.133 230 D HA -0.310 4.425 4.640 0.159 0.000 0.195 230 D C 2.092 178.408 176.300 0.026 0.000 0.997 230 D CA 1.635 55.661 54.000 0.044 0.000 0.840 230 D CB 0.091 40.926 40.800 0.059 0.000 0.947 230 D HN 0.185 nan 8.370 nan 0.000 0.452 231 Q N -0.055 119.756 119.800 0.018 0.000 2.045 231 Q HA -0.144 4.292 4.340 0.159 0.000 0.206 231 Q C 2.219 178.169 176.000 -0.085 0.000 0.991 231 Q CA 1.650 57.450 55.803 -0.004 0.000 0.851 231 Q CB -0.515 28.206 28.738 -0.027 0.000 0.911 231 Q HN 0.446 nan 8.270 nan 0.000 0.418 232 L N 0.044 121.204 121.223 -0.105 0.000 2.083 232 L HA -0.172 4.263 4.340 0.159 0.000 0.209 232 L C 2.568 179.402 176.870 -0.061 0.000 1.083 232 L CA 1.537 56.315 54.840 -0.104 0.000 0.752 232 L CB -0.473 41.554 42.059 -0.053 0.000 0.899 232 L HN 0.204 nan 8.230 nan 0.000 0.433 233 K N 0.455 120.847 120.400 -0.013 0.000 2.026 233 K HA -0.165 4.250 4.320 0.159 0.000 0.208 233 K C 2.113 178.718 176.600 0.009 0.000 1.048 233 K CA 1.322 57.617 56.287 0.014 0.000 0.929 233 K CB -0.122 32.398 32.500 0.033 0.000 0.713 233 K HN 0.238 nan 8.250 nan 0.000 0.439 234 L N 0.660 121.890 121.223 0.012 0.000 2.127 234 L HA -0.207 4.228 4.340 0.159 0.000 0.211 234 L C 2.364 179.272 176.870 0.063 0.000 1.089 234 L CA 1.117 56.003 54.840 0.078 0.000 0.757 234 L CB -0.507 41.642 42.059 0.149 0.000 0.899 234 L HN 0.243 nan 8.230 nan 0.000 0.434 235 I N -0.232 120.198 120.570 -0.233 0.000 2.252 235 I HA -0.274 3.992 4.170 0.159 0.000 0.245 235 I C 2.442 178.535 176.117 -0.040 0.000 1.102 235 I CA 1.155 62.169 61.300 -0.477 0.000 1.385 235 I CB -0.103 37.559 38.000 -0.563 0.000 1.064 235 I HN 0.195 nan 8.210 nan 0.000 0.414 236 L N 0.119 121.333 121.223 -0.015 0.000 2.141 236 L HA -0.151 4.285 4.340 0.159 0.000 0.209 236 L C 2.707 179.619 176.870 0.069 0.000 1.094 236 L CA 1.079 55.943 54.840 0.040 0.000 0.763 236 L CB -0.563 41.511 42.059 0.025 0.000 0.908 236 L HN 0.200 nan 8.230 nan 0.000 0.437 237 R N -0.224 120.317 120.500 0.068 0.000 2.103 237 R HA -0.220 4.216 4.340 0.159 0.000 0.242 237 R C 2.181 178.538 176.300 0.095 0.000 1.142 237 R CA 1.414 57.556 56.100 0.071 0.000 0.960 237 R CB -0.531 29.803 30.300 0.058 0.000 0.858 237 R HN 0.208 nan 8.270 nan 0.000 0.439 238 L N 0.552 121.874 121.223 0.165 0.000 2.049 238 L HA -0.090 4.346 4.340 0.159 0.000 0.203 238 L C 2.176 179.192 176.870 0.244 0.000 1.074 238 L CA 1.383 56.318 54.840 0.159 0.000 0.749 238 L CB -0.105 42.098 42.059 0.240 0.000 0.907 238 L HN 0.086 nan 8.230 nan 0.000 0.439 239 V N -2.733 117.357 119.914 0.294 0.000 3.506 239 V HA 0.532 4.748 4.120 0.159 0.000 0.263 239 V C 1.078 177.297 176.094 0.208 0.000 1.203 239 V CA 0.262 62.759 62.300 0.329 0.000 1.133 239 V CB -1.175 30.863 31.823 0.357 0.000 0.802 239 V HN 0.632 nan 8.190 nan 0.000 0.459 240 G N 1.027 109.918 108.800 0.151 0.000 2.728 240 G HA2 -0.059 3.996 3.960 0.159 0.000 0.294 240 G HA3 -0.059 3.996 3.960 0.159 0.000 0.294 240 G C -0.144 174.801 174.900 0.075 0.000 1.342 240 G CA -0.090 45.069 45.100 0.098 0.000 0.866 240 G HN 1.387 nan 8.290 nan 0.000 0.534 241 T N -0.821 113.761 114.554 0.048 0.000 2.874 241 T HA 0.651 5.096 4.350 0.159 0.000 0.281 241 T C -2.421 172.298 174.700 0.032 0.000 0.994 241 T CA -1.049 61.068 62.100 0.028 0.000 1.015 241 T CB 1.536 70.404 68.868 0.001 0.000 1.028 241 T HN 0.521 nan 8.240 nan 0.000 0.523 242 P HA 0.218 nan 4.420 nan 0.000 0.258 242 P C 0.732 178.048 177.300 0.027 0.000 1.187 242 P CA 0.227 63.348 63.100 0.035 0.000 0.767 242 P CB -0.177 31.550 31.700 0.046 0.000 0.770 243 G N 2.721 111.539 108.800 0.030 0.000 2.683 243 G HA2 0.248 4.303 3.960 0.159 0.000 0.260 243 G HA3 0.248 4.303 3.960 0.159 0.000 0.260 243 G C 1.239 176.152 174.900 0.022 0.000 1.238 243 G CA 0.067 45.181 45.100 0.024 0.000 0.934 243 G HN 0.461 nan 8.290 nan 0.000 0.534 244 A N -0.627 122.203 122.820 0.018 0.000 1.883 244 A HA -0.065 4.351 4.320 0.159 0.000 0.217 244 A C 2.164 179.760 177.584 0.020 0.000 1.186 244 A CA 2.047 54.094 52.037 0.016 0.000 0.624 244 A CB -0.389 18.619 19.000 0.012 0.000 0.822 244 A HN 0.545 nan 8.150 nan 0.000 0.444 245 E N -0.619 119.593 120.200 0.019 0.000 2.208 245 E HA -0.101 4.344 4.350 0.159 0.000 0.193 245 E C 1.848 178.463 176.600 0.026 0.000 0.988 245 E CA 0.752 57.164 56.400 0.020 0.000 0.828 245 E CB -0.413 29.296 29.700 0.016 0.000 0.763 245 E HN 0.520 nan 8.360 nan 0.000 0.478 246 L N 0.407 121.648 121.223 0.030 0.000 2.131 246 L HA 0.007 4.443 4.340 0.159 0.000 0.206 246 L C 2.071 178.982 176.870 0.067 0.000 1.087 246 L CA 1.171 56.035 54.840 0.041 0.000 0.767 246 L CB -0.498 41.581 42.059 0.034 0.000 0.917 246 L HN 0.033 nan 8.230 nan 0.000 0.441 247 L N -0.546 120.709 121.223 0.054 0.000 2.131 247 L HA -0.210 4.226 4.340 0.159 0.000 0.210 247 L C 2.371 179.273 176.870 0.053 0.000 1.092 247 L CA 1.150 56.024 54.840 0.055 0.000 0.759 247 L CB -0.501 41.577 42.059 0.032 0.000 0.903 247 L HN 0.244 nan 8.230 nan 0.000 0.435 248 K N 0.181 120.607 120.400 0.042 0.000 2.442 248 K HA -0.168 4.248 4.320 0.159 0.000 0.198 248 K C 1.523 178.151 176.600 0.047 0.000 1.044 248 K CA 0.999 57.307 56.287 0.036 0.000 0.948 248 K CB 0.016 32.532 32.500 0.026 0.000 0.762 248 K HN 0.305 nan 8.250 nan 0.000 0.472 249 K N 0.430 120.877 120.400 0.077 0.000 2.358 249 K HA 0.136 4.552 4.320 0.159 0.000 0.197 249 K C -0.126 176.569 176.600 0.158 0.000 1.025 249 K CA -0.093 56.258 56.287 0.107 0.000 1.104 249 K CB 0.601 33.171 32.500 0.117 0.000 0.855 249 K HN -0.017 nan 8.250 nan 0.000 0.531 250 I N 1.911 122.556 120.570 0.126 0.000 2.389 250 I HA -0.031 4.234 4.170 0.159 0.000 0.295 250 I C 1.648 177.752 176.117 -0.022 0.000 1.117 250 I CA 0.447 61.787 61.300 0.067 0.000 1.317 250 I CB 0.341 38.369 38.000 0.046 0.000 1.431 250 I HN 0.072 nan 8.210 nan 0.000 0.521 251 S N 5.731 121.389 115.700 -0.070 0.000 2.354 251 S HA -0.117 4.449 4.470 0.159 0.000 0.219 251 S C 1.155 175.701 174.600 -0.090 0.000 1.035 251 S CA 1.270 59.421 58.200 -0.081 0.000 1.037 251 S CB -0.055 63.082 63.200 -0.106 0.000 0.956 251 S HN 0.812 nan 8.310 nan 0.000 0.428 252 S N 2.227 117.842 115.700 -0.141 0.000 2.575 252 S HA 0.049 4.615 4.470 0.159 0.000 0.295 252 S C 0.920 175.477 174.600 -0.073 0.000 1.267 252 S CA 0.201 58.332 58.200 -0.114 0.000 1.074 252 S CB 0.522 63.626 63.200 -0.160 0.000 0.829 252 S HN 0.731 nan 8.310 nan 0.000 0.497 253 E N 3.505 123.678 120.200 -0.046 0.000 2.031 253 E HA -0.202 4.244 4.350 0.159 0.000 0.193 253 E C 2.031 178.624 176.600 -0.012 0.000 0.994 253 E CA 1.364 57.750 56.400 -0.024 0.000 0.800 253 E CB -0.686 29.004 29.700 -0.017 0.000 0.752 253 E HN 0.842 nan 8.360 nan 0.000 0.447 254 S N 1.786 117.478 115.700 -0.014 0.000 2.368 254 S HA -0.115 4.450 4.470 0.159 0.000 0.225 254 S C 2.362 176.990 174.600 0.046 0.000 1.030 254 S CA 0.860 59.066 58.200 0.010 0.000 0.999 254 S CB -0.507 62.688 63.200 -0.008 0.000 0.844 254 S HN 0.441 nan 8.310 nan 0.000 0.459 255 A N 2.854 125.683 122.820 0.015 0.000 1.851 255 A HA -0.018 4.397 4.320 0.159 0.000 0.216 255 A C 2.620 180.246 177.584 0.070 0.000 1.195 255 A CA 2.958 55.027 52.037 0.054 0.000 0.622 255 A CB -1.731 17.241 19.000 -0.047 0.000 0.831 255 A HN 0.780 nan 8.150 nan 0.000 0.444 256 R N 0.025 120.536 120.500 0.018 0.000 2.133 256 R HA -0.309 4.127 4.340 0.159 0.000 0.245 256 R C 1.916 178.230 176.300 0.025 0.000 1.137 256 R CA 2.742 58.853 56.100 0.019 0.000 0.947 256 R CB -2.070 28.232 30.300 0.004 0.000 0.865 256 R HN 0.791 nan 8.270 nan 0.000 0.437 257 N N -1.299 117.422 118.700 0.036 0.000 2.142 257 N HA -0.074 4.762 4.740 0.159 0.000 0.186 257 N C 1.680 177.233 175.510 0.072 0.000 1.023 257 N CA 1.511 54.585 53.050 0.041 0.000 0.852 257 N CB -0.396 38.114 38.487 0.038 0.000 0.998 257 N HN 0.688 nan 8.380 nan 0.000 0.424 258 Y N 1.248 121.543 120.300 -0.008 0.000 2.097 258 Y HA -0.181 4.466 4.550 0.161 0.000 0.282 258 Y C 1.870 177.774 175.900 0.007 0.000 1.152 258 Y CA 1.442 59.541 58.100 -0.002 0.000 1.136 258 Y CB -0.202 38.256 38.460 -0.004 0.000 0.975 258 Y HN -0.012 nan 8.280 nan 0.000 0.498 259 I N 0.437 120.926 120.570 -0.134 0.000 2.264 259 I HA -0.352 3.914 4.170 0.159 0.000 0.248 259 I C 2.467 178.465 176.117 -0.198 0.000 1.111 259 I CA 1.052 62.214 61.300 -0.231 0.000 1.382 259 I CB -0.568 37.412 38.000 -0.033 0.000 1.060 259 I HN 0.365 nan 8.210 nan 0.000 0.418 260 Q N 0.700 120.437 119.800 -0.105 0.000 2.029 260 Q HA -0.241 4.195 4.340 0.159 0.000 0.209 260 Q C 2.471 178.404 176.000 -0.112 0.000 0.999 260 Q CA 2.426 58.184 55.803 -0.075 0.000 0.857 260 Q CB -0.800 27.919 28.738 -0.032 0.000 0.926 260 Q HN 0.642 nan 8.270 nan 0.000 0.415 261 S N -0.024 115.597 115.700 -0.133 0.000 2.537 261 S HA -0.052 4.513 4.470 0.159 0.000 0.240 261 S C 1.273 175.775 174.600 -0.164 0.000 0.981 261 S CA 0.070 58.204 58.200 -0.109 0.000 0.948 261 S CB -0.484 62.701 63.200 -0.026 0.000 0.759 261 S HN 0.137 nan 8.310 nan 0.000 0.531 262 L N 2.136 123.193 121.223 -0.278 0.000 2.468 262 L HA 0.219 4.654 4.340 0.159 0.000 0.253 262 L C 1.199 178.005 176.870 -0.106 0.000 1.237 262 L CA -0.047 54.665 54.840 -0.213 0.000 0.823 262 L CB 0.161 42.069 42.059 -0.253 0.000 1.124 262 L HN 0.296 nan 8.230 nan 0.000 0.504 263 T N -1.712 112.800 114.554 -0.069 0.000 2.923 263 T HA 0.379 4.824 4.350 0.159 0.000 0.281 263 T C -0.390 174.291 174.700 -0.031 0.000 0.995 263 T CA -0.926 61.150 62.100 -0.039 0.000 0.985 263 T CB 1.313 70.168 68.868 -0.021 0.000 1.114 263 T HN 0.459 nan 8.240 nan 0.000 0.548 264 Q N 1.091 120.881 119.800 -0.017 0.000 2.337 264 Q HA 0.425 4.861 4.340 0.159 0.000 0.270 264 Q C -0.696 175.305 176.000 0.001 0.000 1.002 264 Q CA 0.089 55.889 55.803 -0.006 0.000 0.888 264 Q CB 0.066 28.803 28.738 -0.001 0.000 1.222 264 Q HN 0.774 nan 8.270 nan 0.000 0.400 265 M N 3.299 122.905 119.600 0.010 0.000 2.238 265 M HA 0.620 5.196 4.480 0.159 0.000 0.278 265 M C -2.739 173.581 176.300 0.034 0.000 1.040 265 M CA -1.942 53.370 55.300 0.020 0.000 0.969 265 M CB 2.404 35.016 32.600 0.020 0.000 1.694 265 M HN 0.364 nan 8.290 nan 0.000 0.472 266 P HA 0.203 nan 4.420 nan 0.000 0.279 266 P C -0.988 176.355 177.300 0.072 0.000 1.239 266 P CA -0.312 62.817 63.100 0.048 0.000 0.789 266 P CB 1.103 32.826 31.700 0.039 0.000 0.933 267 K N 3.092 123.549 120.400 0.095 0.000 2.600 267 K HA -0.055 4.360 4.320 0.159 0.000 0.280 267 K C 0.239 176.931 176.600 0.153 0.000 0.971 267 K CA 0.478 56.857 56.287 0.153 0.000 1.053 267 K CB -0.019 32.574 32.500 0.154 0.000 0.856 267 K HN 0.414 nan 8.250 nan 0.000 0.495 268 M N 3.001 122.717 119.600 0.193 0.000 2.247 268 M HA 0.050 4.626 4.480 0.159 0.000 0.326 268 M C 0.515 176.976 176.300 0.268 0.000 1.134 268 M CA -0.084 55.306 55.300 0.150 0.000 1.136 268 M CB 0.724 33.353 32.600 0.049 0.000 1.454 268 M HN 0.609 nan 8.290 nan 0.000 0.467 269 N N 0.860 119.668 118.700 0.180 0.000 2.401 269 N HA 0.149 4.985 4.740 0.159 0.000 0.255 269 N C 0.154 175.841 175.510 0.295 0.000 1.110 269 N CA -0.213 52.967 53.050 0.217 0.000 0.949 269 N CB 0.535 39.088 38.487 0.110 0.000 1.110 269 N HN 0.540 nan 8.380 nan 0.000 0.490 270 F N 2.280 122.273 119.950 0.071 0.000 2.202 270 F HA -0.224 4.397 4.527 0.157 0.000 0.301 270 F C 2.501 178.407 175.800 0.177 0.000 1.082 270 F CA 0.499 58.602 58.000 0.171 0.000 1.313 270 F CB 0.070 39.255 39.000 0.308 0.000 1.024 270 F HN 0.647 nan 8.300 nan 0.000 0.495 271 A N 0.652 123.649 122.820 0.294 0.000 1.948 271 A HA -0.254 4.162 4.320 0.159 0.000 0.220 271 A C 1.819 179.458 177.584 0.093 0.000 1.177 271 A CA 2.185 54.325 52.037 0.172 0.000 0.636 271 A CB -0.657 18.408 19.000 0.108 0.000 0.815 271 A HN 0.355 nan 8.150 nan 0.000 0.449 272 N N -0.532 118.194 118.700 0.044 0.000 2.416 272 N HA -0.000 4.835 4.740 0.159 0.000 0.177 272 N C 1.387 176.812 175.510 -0.142 0.000 1.036 272 N CA 1.122 54.154 53.050 -0.031 0.000 0.901 272 N CB -0.148 38.323 38.487 -0.027 0.000 0.976 272 N HN 0.290 nan 8.380 nan 0.000 0.444 273 V N -0.275 119.484 119.914 -0.258 0.000 2.649 273 V HA 0.038 4.253 4.120 0.159 0.000 0.248 273 V C 0.108 175.699 176.094 -0.839 0.000 1.054 273 V CA 0.966 62.879 62.300 -0.645 0.000 1.073 273 V CB -0.327 30.897 31.823 -0.998 0.000 0.699 273 V HN 0.088 nan 8.190 nan 0.000 0.463 274 F N 0.595 120.494 119.950 -0.085 0.000 2.389 274 F HA 0.464 5.085 4.527 0.157 0.000 0.327 274 F C 0.185 175.962 175.800 -0.038 0.000 1.204 274 F CA -0.626 57.332 58.000 -0.071 0.000 1.209 274 F CB 0.279 39.239 39.000 -0.066 0.000 1.460 274 F HN -0.116 nan 8.300 nan 0.000 0.537 275 I N 2.444 123.034 120.570 0.033 0.000 2.671 275 I HA 0.062 4.327 4.170 0.159 0.000 0.285 275 I C 1.354 177.497 176.117 0.044 0.000 1.148 275 I CA 0.601 61.916 61.300 0.024 0.000 1.386 275 I CB -0.284 37.707 38.000 -0.015 0.000 1.406 275 I HN 0.854 nan 8.210 nan 0.000 0.540 276 G N 5.022 113.851 108.800 0.049 0.000 2.160 276 G HA2 -0.209 3.847 3.960 0.159 0.000 0.251 276 G HA3 -0.209 3.847 3.960 0.159 0.000 0.251 276 G C 0.516 175.448 174.900 0.054 0.000 1.008 276 G CA 0.211 45.337 45.100 0.044 0.000 0.724 276 G HN 0.994 nan 8.290 nan 0.000 0.514 277 A N -0.235 122.628 122.820 0.071 0.000 2.371 277 A HA 0.582 4.998 4.320 0.159 0.000 0.257 277 A C 0.833 178.442 177.584 0.041 0.000 1.089 277 A CA 0.204 52.275 52.037 0.057 0.000 0.794 277 A CB 0.307 19.337 19.000 0.051 0.000 1.029 277 A HN 0.834 nan 8.150 nan 0.000 0.488 278 N N 1.570 120.297 118.700 0.045 0.000 2.217 278 N HA -0.029 4.807 4.740 0.159 0.000 0.268 278 N C -1.854 173.662 175.510 0.010 0.000 1.290 278 N CA -0.929 52.153 53.050 0.053 0.000 0.831 278 N CB 0.688 39.250 38.487 0.125 0.000 1.057 278 N HN 0.215 nan 8.380 nan 0.000 0.481 279 P HA -0.004 nan 4.420 nan 0.000 0.229 279 P C 1.439 178.733 177.300 -0.011 0.000 1.160 279 P CA 0.644 63.748 63.100 0.007 0.000 0.777 279 P CB 0.313 32.026 31.700 0.022 0.000 0.814 280 L N -1.026 120.208 121.223 0.018 0.000 2.093 280 L HA -0.136 4.300 4.340 0.159 0.000 0.208 280 L C 2.380 179.122 176.870 -0.214 0.000 1.085 280 L CA 1.449 56.324 54.840 0.059 0.000 0.755 280 L CB -0.923 41.262 42.059 0.209 0.000 0.904 280 L HN -0.008 nan 8.230 nan 0.000 0.435 281 A N -0.458 122.105 122.820 -0.428 0.000 1.872 281 A HA -0.115 4.300 4.320 0.159 0.000 0.214 281 A C 2.302 179.571 177.584 -0.525 0.000 1.187 281 A CA 1.352 52.880 52.037 -0.849 0.000 0.614 281 A CB -0.721 17.874 19.000 -0.676 0.000 0.826 281 A HN 0.154 nan 8.150 nan 0.000 0.442 282 V N 0.806 120.545 119.914 -0.292 0.000 2.287 282 V HA -0.318 3.898 4.120 0.159 0.000 0.248 282 V C 2.359 178.354 176.094 -0.165 0.000 1.053 282 V CA 2.666 64.862 62.300 -0.174 0.000 1.027 282 V CB -0.884 30.947 31.823 0.014 0.000 0.646 282 V HN 0.802 nan 8.190 nan 0.000 0.447 283 D N -0.543 119.772 120.400 -0.141 0.000 2.117 283 D HA -0.180 4.556 4.640 0.159 0.000 0.197 283 D C 2.155 178.352 176.300 -0.171 0.000 0.987 283 D CA 1.203 55.148 54.000 -0.092 0.000 0.829 283 D CB -0.146 40.676 40.800 0.036 0.000 0.961 283 D HN 0.325 nan 8.370 nan 0.000 0.460 284 L N 0.129 121.123 121.223 -0.382 0.000 2.046 284 L HA -0.124 4.312 4.340 0.159 0.000 0.208 284 L C 2.379 179.050 176.870 -0.332 0.000 1.077 284 L CA 0.932 55.447 54.840 -0.543 0.000 0.747 284 L CB -0.321 41.227 42.059 -0.852 0.000 0.896 284 L HN 0.287 nan 8.230 nan 0.000 0.432 285 L N -0.404 120.620 121.223 -0.333 0.000 2.079 285 L HA -0.270 4.165 4.340 0.159 0.000 0.210 285 L C 2.453 179.260 176.870 -0.105 0.000 1.081 285 L CA 1.408 56.115 54.840 -0.222 0.000 0.752 285 L CB -0.372 41.481 42.059 -0.343 0.000 0.896 285 L HN 0.324 nan 8.230 nan 0.000 0.433 286 E N -0.170 119.886 120.200 -0.240 0.000 2.204 286 E HA -0.194 4.252 4.350 0.159 0.000 0.194 286 E C 1.938 178.402 176.600 -0.227 0.000 0.989 286 E CA 0.822 56.957 56.400 -0.441 0.000 0.824 286 E CB 0.117 29.527 29.700 -0.483 0.000 0.756 286 E HN 0.495 nan 8.360 nan 0.000 0.477 287 K N -0.257 120.059 120.400 -0.140 0.000 2.361 287 K HA 0.093 4.508 4.320 0.159 0.000 0.196 287 K C 1.853 178.443 176.600 -0.017 0.000 1.039 287 K CA 0.516 56.767 56.287 -0.059 0.000 1.001 287 K CB 0.218 32.698 32.500 -0.033 0.000 0.795 287 K HN 0.108 nan 8.250 nan 0.000 0.495 288 M N 0.216 119.794 119.600 -0.037 0.000 2.466 288 M HA 0.061 4.637 4.480 0.159 0.000 0.265 288 M C 0.786 177.111 176.300 0.042 0.000 1.122 288 M CA 0.849 56.151 55.300 0.004 0.000 1.157 288 M CB 0.335 32.905 32.600 -0.050 0.000 1.352 288 M HN -0.027 nan 8.290 nan 0.000 0.464 289 L N 1.778 123.004 121.223 0.005 0.000 2.923 289 L HA 0.282 4.717 4.340 0.159 0.000 0.231 289 L C -0.871 176.165 176.870 0.277 0.000 1.300 289 L CA -0.620 54.208 54.840 -0.020 0.000 1.184 289 L CB 0.001 42.046 42.059 -0.022 0.000 1.511 289 L HN -0.069 nan 8.230 nan 0.000 0.448 290 V N 0.689 120.800 119.914 0.328 0.000 2.398 290 V HA 0.107 4.322 4.120 0.159 0.000 0.286 290 V C 1.173 177.478 176.094 0.352 0.000 1.026 290 V CA -0.580 61.886 62.300 0.277 0.000 0.868 290 V CB 2.179 34.083 31.823 0.135 0.000 0.982 290 V HN 0.358 nan 8.190 nan 0.000 0.443 291 L N 2.599 123.980 121.223 0.263 0.000 1.997 291 L HA -0.118 4.317 4.340 0.159 0.000 0.216 291 L C 1.414 178.254 176.870 -0.050 0.000 1.074 291 L CA 1.834 56.707 54.840 0.056 0.000 0.763 291 L CB -0.482 41.603 42.059 0.042 0.000 0.890 291 L HN 0.813 nan 8.230 nan 0.000 0.434 292 D N -1.253 119.141 120.400 -0.009 0.000 2.348 292 D HA -0.010 4.725 4.640 0.159 0.000 0.259 292 D C 1.452 177.725 176.300 -0.045 0.000 1.296 292 D CA 0.718 54.684 54.000 -0.057 0.000 0.931 292 D CB 0.928 41.714 40.800 -0.022 0.000 1.067 292 D HN 0.334 nan 8.370 nan 0.000 0.503 293 S N 2.706 118.339 115.700 -0.111 0.000 2.419 293 S HA -0.207 4.359 4.470 0.159 0.000 0.235 293 S C 1.099 175.682 174.600 -0.029 0.000 1.019 293 S CA 0.841 59.003 58.200 -0.063 0.000 0.982 293 S CB 0.054 63.183 63.200 -0.119 0.000 0.789 293 S HN 0.486 nan 8.310 nan 0.000 0.490 294 D N 1.581 121.955 120.400 -0.043 0.000 2.312 294 D HA 0.010 4.746 4.640 0.159 0.000 0.211 294 D C 1.206 177.507 176.300 0.002 0.000 0.964 294 D CA 0.737 54.725 54.000 -0.020 0.000 0.877 294 D CB -0.034 40.751 40.800 -0.025 0.000 0.924 294 D HN 0.468 nan 8.370 nan 0.000 0.515 295 K N 0.643 121.049 120.400 0.011 0.000 2.373 295 K HA 0.173 4.589 4.320 0.159 0.000 0.202 295 K C 0.605 177.229 176.600 0.041 0.000 1.025 295 K CA -0.206 56.095 56.287 0.023 0.000 1.115 295 K CB 0.993 33.506 32.500 0.021 0.000 0.858 295 K HN 0.068 nan 8.250 nan 0.000 0.525 296 R N 0.999 121.532 120.500 0.056 0.000 2.490 296 R HA 0.251 4.686 4.340 0.159 0.000 0.280 296 R C 0.469 176.807 176.300 0.065 0.000 1.077 296 R CA -0.451 55.696 56.100 0.078 0.000 1.065 296 R CB 0.734 31.105 30.300 0.118 0.000 1.003 296 R HN 0.071 nan 8.270 nan 0.000 0.470 297 I N 2.065 122.672 120.570 0.062 0.000 2.815 297 I HA -0.107 4.159 4.170 0.159 0.000 0.291 297 I C 0.723 176.888 176.117 0.079 0.000 1.209 297 I CA 0.617 61.957 61.300 0.066 0.000 1.431 297 I CB 0.708 38.745 38.000 0.062 0.000 1.351 297 I HN 0.733 nan 8.210 nan 0.000 0.585 298 T N 3.821 118.424 114.554 0.082 0.000 2.847 298 T HA 0.467 4.913 4.350 0.159 0.000 0.279 298 T C 1.051 175.811 174.700 0.101 0.000 0.984 298 T CA -0.216 61.943 62.100 0.098 0.000 0.988 298 T CB 1.569 70.490 68.868 0.088 0.000 1.040 298 T HN 0.710 nan 8.240 nan 0.000 0.528 299 A N 0.945 123.834 122.820 0.116 0.000 1.902 299 A HA 0.196 4.612 4.320 0.159 0.000 0.217 299 A C 2.639 180.248 177.584 0.042 0.000 1.181 299 A CA 1.774 53.843 52.037 0.054 0.000 0.623 299 A CB -1.566 17.436 19.000 0.004 0.000 0.818 299 A HN 1.232 nan 8.150 nan 0.000 0.443 300 A N -0.523 122.338 122.820 0.068 0.000 1.902 300 A HA -0.218 4.197 4.320 0.159 0.000 0.217 300 A C 2.104 179.736 177.584 0.080 0.000 1.181 300 A CA 1.665 53.747 52.037 0.074 0.000 0.623 300 A CB -0.594 18.456 19.000 0.083 0.000 0.818 300 A HN 0.669 nan 8.150 nan 0.000 0.443 301 Q N -0.741 119.110 119.800 0.085 0.000 2.224 301 Q HA 0.007 4.442 4.340 0.159 0.000 0.203 301 Q C 2.271 178.348 176.000 0.128 0.000 0.970 301 Q CA 1.128 56.987 55.803 0.094 0.000 0.865 301 Q CB -0.300 28.493 28.738 0.090 0.000 0.922 301 Q HN 0.688 nan 8.270 nan 0.000 0.445 302 A N 0.803 123.705 122.820 0.136 0.000 1.935 302 A HA -0.043 4.373 4.320 0.159 0.000 0.214 302 A C 2.047 179.829 177.584 0.330 0.000 1.178 302 A CA 0.485 52.656 52.037 0.223 0.000 0.640 302 A CB -0.472 18.630 19.000 0.169 0.000 0.825 302 A HN 0.243 nan 8.150 nan 0.000 0.447 303 L N -0.444 120.851 121.223 0.121 0.000 2.043 303 L HA -0.260 4.176 4.340 0.159 0.000 0.212 303 L C 2.829 179.630 176.870 -0.115 0.000 1.075 303 L CA 1.299 56.171 54.840 0.053 0.000 0.752 303 L CB -0.430 41.653 42.059 0.039 0.000 0.891 303 L HN 0.433 nan 8.230 nan 0.000 0.432 304 A N -2.226 120.494 122.820 -0.166 0.000 2.206 304 A HA -0.104 4.312 4.320 0.159 0.000 0.211 304 A C 1.034 178.604 177.584 -0.024 0.000 1.158 304 A CA 0.068 51.920 52.037 -0.308 0.000 0.761 304 A CB -0.748 18.203 19.000 -0.081 0.000 0.801 304 A HN 0.356 nan 8.150 nan 0.000 0.473 305 H N 0.269 119.385 119.070 0.077 0.000 2.886 305 H HA 0.275 4.927 4.556 0.160 0.000 0.329 305 H C 1.379 176.763 175.328 0.094 0.000 1.044 305 H CA 0.446 56.556 56.048 0.103 0.000 1.456 305 H CB 1.080 30.926 29.762 0.140 0.000 1.464 305 H HN 0.175 nan 8.280 nan 0.000 0.573 306 A N 5.263 127.969 122.820 -0.190 0.000 2.186 306 A HA -0.245 4.170 4.320 0.159 0.000 0.219 306 A C 1.852 179.488 177.584 0.087 0.000 1.159 306 A CA 1.068 53.074 52.037 -0.052 0.000 0.680 306 A CB -0.840 18.078 19.000 -0.137 0.000 0.787 306 A HN 0.849 nan 8.150 nan 0.000 0.467 307 Y N -0.548 119.816 120.300 0.107 0.000 2.274 307 Y HA -0.116 4.530 4.550 0.160 0.000 0.290 307 Y C 0.884 176.613 175.900 -0.284 0.000 1.145 307 Y CA 1.194 59.188 58.100 -0.176 0.000 1.203 307 Y CB -0.276 37.873 38.460 -0.519 0.000 0.984 307 Y HN 0.328 nan 8.280 nan 0.000 0.533 308 F N -0.945 119.093 119.950 0.146 0.000 2.750 308 F HA 0.395 5.017 4.527 0.158 0.000 0.297 308 F C 1.863 177.697 175.800 0.057 0.000 1.138 308 F CA 0.071 58.114 58.000 0.071 0.000 1.346 308 F CB -0.398 38.753 39.000 0.252 0.000 0.965 308 F HN 0.047 nan 8.300 nan 0.000 0.514 309 A N 0.956 123.854 122.820 0.130 0.000 1.927 309 A HA -0.307 4.108 4.320 0.159 0.000 0.220 309 A C 2.351 179.923 177.584 -0.020 0.000 1.185 309 A CA 2.281 54.365 52.037 0.078 0.000 0.639 309 A CB -0.707 18.305 19.000 0.020 0.000 0.820 309 A HN 0.620 nan 8.150 nan 0.000 0.451 310 Q N -2.481 117.227 119.800 -0.154 0.000 2.291 310 Q HA -0.171 4.264 4.340 0.159 0.000 0.206 310 Q C 1.544 177.209 176.000 -0.559 0.000 0.976 310 Q CA 1.881 57.445 55.803 -0.399 0.000 0.875 310 Q CB -0.439 27.953 28.738 -0.578 0.000 0.927 310 Q HN 0.802 nan 8.270 nan 0.000 0.450 311 Y N -0.348 119.865 120.300 -0.145 0.000 2.558 311 Y HA 0.150 4.796 4.550 0.160 0.000 0.273 311 Y C 1.016 176.673 175.900 -0.405 0.000 1.100 311 Y CA -0.484 57.373 58.100 -0.406 0.000 1.276 311 Y CB 0.218 38.218 38.460 -0.766 0.000 1.196 311 Y HN 0.210 nan 8.280 nan 0.000 0.527 312 H N 1.850 120.852 119.070 -0.113 0.000 3.094 312 H HA -0.043 4.608 4.556 0.160 0.000 0.320 312 H C -0.971 174.411 175.328 0.091 0.000 1.000 312 H CA 0.746 56.854 56.048 0.101 0.000 1.413 312 H CB 0.499 30.382 29.762 0.202 0.000 1.405 312 H HN 0.182 nan 8.280 nan 0.000 0.586 313 D N 6.543 126.805 120.400 -0.230 0.000 2.478 313 D HA 0.198 4.934 4.640 0.159 0.000 0.240 313 D C -2.200 173.950 176.300 -0.251 0.000 1.364 313 D CA -2.002 51.843 54.000 -0.258 0.000 0.987 313 D CB 1.748 42.518 40.800 -0.049 0.000 1.328 313 D HN 0.280 nan 8.370 nan 0.000 0.584 314 P HA 0.050 nan 4.420 nan 0.000 0.226 314 P C 0.337 177.635 177.300 -0.004 0.000 1.153 314 P CA 0.607 63.646 63.100 -0.102 0.000 0.777 314 P CB 0.453 32.128 31.700 -0.041 0.000 0.794 315 D N -1.356 119.033 120.400 -0.018 0.000 2.350 315 D HA -0.014 4.721 4.640 0.159 0.000 0.213 315 D C 0.218 176.533 176.300 0.025 0.000 1.031 315 D CA 0.718 54.725 54.000 0.012 0.000 0.861 315 D CB 0.062 40.864 40.800 0.004 0.000 0.926 315 D HN 0.147 nan 8.370 nan 0.000 0.520 316 D N 0.929 121.346 120.400 0.030 0.000 2.943 316 D HA 0.124 4.859 4.640 0.159 0.000 0.347 316 D C -0.747 175.602 176.300 0.081 0.000 1.305 316 D CA -0.145 53.882 54.000 0.044 0.000 0.870 316 D CB -0.070 40.753 40.800 0.038 0.000 1.081 316 D HN -0.104 nan 8.370 nan 0.000 0.492 317 E N 1.283 121.542 120.200 0.099 0.000 3.352 317 E HA 0.225 4.671 4.350 0.159 0.000 0.254 317 E C -2.481 174.213 176.600 0.156 0.000 1.229 317 E CA -1.508 54.972 56.400 0.134 0.000 0.949 317 E CB 1.395 31.181 29.700 0.144 0.000 1.373 317 E HN 0.209 nan 8.360 nan 0.000 0.392 318 P HA 0.058 nan 4.420 nan 0.000 0.279 318 P C 0.123 177.607 177.300 0.306 0.000 1.239 318 P CA -0.487 62.739 63.100 0.211 0.000 0.789 318 P CB 0.986 32.798 31.700 0.187 0.000 0.933 319 V N -0.221 119.822 119.914 0.215 0.000 3.214 319 V HA 0.785 5.000 4.120 0.159 0.000 0.306 319 V C 0.215 176.376 176.094 0.112 0.000 1.078 319 V CA -0.954 61.430 62.300 0.141 0.000 1.077 319 V CB 0.332 32.191 31.823 0.060 0.000 1.121 319 V HN 0.690 nan 8.190 nan 0.000 0.468 320 A N 0.974 123.649 122.820 -0.242 0.000 2.264 320 A HA 0.541 4.956 4.320 0.159 0.000 0.304 320 A C -0.078 177.469 177.584 -0.063 0.000 1.100 320 A CA -0.745 51.091 52.037 -0.336 0.000 0.839 320 A CB 0.091 18.552 19.000 -0.898 0.000 1.121 320 A HN 0.962 nan 8.150 nan 0.000 0.496 321 D N 1.895 122.296 120.400 0.002 0.000 2.443 321 D HA 0.250 4.985 4.640 0.159 0.000 0.239 321 D C -2.087 174.343 176.300 0.217 0.000 1.136 321 D CA -0.367 53.685 54.000 0.087 0.000 0.879 321 D CB 0.110 40.952 40.800 0.070 0.000 1.195 321 D HN 0.286 nan 8.370 nan 0.000 0.443 322 P HA 0.016 nan 4.420 nan 0.000 0.270 322 P C -0.897 176.513 177.300 0.182 0.000 1.227 322 P CA 0.002 63.185 63.100 0.137 0.000 0.788 322 P CB 0.363 32.110 31.700 0.078 0.000 0.926 323 Y N 0.225 120.471 120.300 -0.089 0.000 2.396 323 Y HA 0.215 4.860 4.550 0.158 0.000 0.332 323 Y C -0.842 174.977 175.900 -0.135 0.000 1.034 323 Y CA -1.057 56.887 58.100 -0.259 0.000 1.057 323 Y CB 1.082 39.208 38.460 -0.558 0.000 1.220 323 Y HN 0.294 nan 8.280 nan 0.000 0.440 324 D N 3.829 123.796 120.400 -0.721 0.000 2.380 324 D HA 0.036 4.771 4.640 0.159 0.000 0.270 324 D C 0.606 176.615 176.300 -0.485 0.000 1.363 324 D CA 0.134 53.827 54.000 -0.512 0.000 1.057 324 D CB 1.121 41.688 40.800 -0.387 0.000 1.096 324 D HN 0.563 nan 8.370 nan 0.000 0.524 325 Q N 1.573 121.270 119.800 -0.172 0.000 2.172 325 Q HA -0.135 4.301 4.340 0.159 0.000 0.200 325 Q C 1.907 177.911 176.000 0.007 0.000 0.964 325 Q CA 1.334 57.127 55.803 -0.017 0.000 0.855 325 Q CB 0.084 28.850 28.738 0.048 0.000 0.918 325 Q HN 0.609 nan 8.270 nan 0.000 0.444 326 S N -1.309 114.387 115.700 -0.007 0.000 2.470 326 S HA -0.019 4.547 4.470 0.159 0.000 0.225 326 S C 1.513 176.148 174.600 0.058 0.000 1.006 326 S CA 0.238 58.455 58.200 0.029 0.000 0.934 326 S CB -0.042 63.167 63.200 0.016 0.000 0.778 326 S HN 0.287 nan 8.310 nan 0.000 0.517 327 L N 2.216 123.460 121.223 0.034 0.000 2.376 327 L HA 0.155 4.591 4.340 0.159 0.000 0.219 327 L C 2.696 179.717 176.870 0.252 0.000 1.133 327 L CA 1.486 56.380 54.840 0.090 0.000 0.816 327 L CB -0.518 41.558 42.059 0.028 0.000 0.933 327 L HN 0.609 nan 8.230 nan 0.000 0.449 328 E N -0.733 119.614 120.200 0.244 0.000 2.307 328 E HA -0.055 4.390 4.350 0.159 0.000 0.195 328 E C 1.247 178.017 176.600 0.283 0.000 0.975 328 E CA 0.742 57.353 56.400 0.351 0.000 0.878 328 E CB 0.061 29.906 29.700 0.242 0.000 0.845 328 E HN 0.361 nan 8.360 nan 0.000 0.488 329 S N 1.500 117.314 115.700 0.189 0.000 3.324 329 S HA 0.232 4.798 4.470 0.159 0.000 0.229 329 S C 0.106 174.817 174.600 0.184 0.000 1.417 329 S CA -0.832 57.460 58.200 0.155 0.000 1.211 329 S CB -0.175 63.079 63.200 0.089 0.000 1.157 329 S HN 0.050 nan 8.310 nan 0.000 0.491 330 R N 1.155 121.844 120.500 0.315 0.000 2.596 330 R HA 0.428 4.863 4.340 0.159 0.000 0.267 330 R C -1.057 175.417 176.300 0.291 0.000 1.026 330 R CA -0.598 55.634 56.100 0.221 0.000 1.087 330 R CB 0.545 30.900 30.300 0.092 0.000 1.132 330 R HN 0.464 nan 8.270 nan 0.000 0.531 331 D N 1.570 122.057 120.400 0.144 0.000 2.427 331 D HA 0.402 5.137 4.640 0.159 0.000 0.226 331 D C -0.347 175.977 176.300 0.040 0.000 1.076 331 D CA -0.131 53.959 54.000 0.151 0.000 0.849 331 D CB 0.816 41.667 40.800 0.085 0.000 1.052 331 D HN 0.103 nan 8.370 nan 0.000 0.515 332 L N 0.969 122.221 121.223 0.049 0.000 2.277 332 L HA 0.569 5.005 4.340 0.159 0.000 0.254 332 L C -0.564 176.251 176.870 -0.093 0.000 1.044 332 L CA -1.325 53.361 54.840 -0.256 0.000 0.842 332 L CB 1.116 42.633 42.059 -0.903 0.000 1.422 332 L HN 0.075 nan 8.230 nan 0.000 0.422 333 L N 0.969 122.088 121.223 -0.173 0.000 2.375 333 L HA 0.348 4.783 4.340 0.159 0.000 0.271 333 L C 1.248 178.130 176.870 0.020 0.000 1.107 333 L CA -0.483 54.335 54.840 -0.037 0.000 0.806 333 L CB 1.233 43.253 42.059 -0.066 0.000 1.146 333 L HN 0.579 nan 8.230 nan 0.000 0.447 334 I N 0.633 121.287 120.570 0.140 0.000 2.185 334 I HA -0.326 3.940 4.170 0.159 0.000 0.246 334 I C 1.554 177.731 176.117 0.100 0.000 1.088 334 I CA 1.446 62.874 61.300 0.214 0.000 1.347 334 I CB -0.214 37.881 38.000 0.158 0.000 1.041 334 I HN 0.776 nan 8.210 nan 0.000 0.415 335 D N 0.527 120.926 120.400 -0.002 0.000 2.218 335 D HA -0.150 4.585 4.640 0.159 0.000 0.204 335 D C 2.133 178.383 176.300 -0.084 0.000 0.976 335 D CA 1.041 55.005 54.000 -0.060 0.000 0.853 335 D CB -0.041 40.718 40.800 -0.068 0.000 0.939 335 D HN 0.462 nan 8.370 nan 0.000 0.481 336 E N -0.874 119.243 120.200 -0.139 0.000 2.051 336 E HA -0.097 4.349 4.350 0.159 0.000 0.189 336 E C 2.069 178.542 176.600 -0.210 0.000 0.979 336 E CA 0.443 56.704 56.400 -0.232 0.000 0.803 336 E CB -0.220 29.250 29.700 -0.382 0.000 0.761 336 E HN 0.398 nan 8.360 nan 0.000 0.451 337 W N 1.875 123.133 121.300 -0.070 0.000 2.318 337 W HA -0.211 4.546 4.660 0.161 0.000 0.313 337 W C 2.487 179.047 176.519 0.068 0.000 1.221 337 W CA 1.007 58.322 57.345 -0.050 0.000 1.266 337 W CB -0.077 29.414 29.460 0.052 0.000 1.150 337 W HN 0.011 nan 8.180 nan 0.000 0.496 338 K N 0.130 120.646 120.400 0.193 0.000 2.097 338 K HA -0.180 4.235 4.320 0.159 0.000 0.205 338 K C 2.344 179.007 176.600 0.105 0.000 1.050 338 K CA 1.589 57.813 56.287 -0.104 0.000 0.938 338 K CB -0.399 31.784 32.500 -0.528 0.000 0.718 338 K HN -0.013 nan 8.250 nan 0.000 0.442 339 S N 0.231 115.963 115.700 0.053 0.000 2.383 339 S HA -0.029 4.536 4.470 0.159 0.000 0.227 339 S C 1.798 176.498 174.600 0.167 0.000 1.026 339 S CA 0.779 59.021 58.200 0.069 0.000 0.981 339 S CB -0.127 63.063 63.200 -0.017 0.000 0.818 339 S HN 0.334 nan 8.310 nan 0.000 0.472 340 L N 0.646 121.967 121.223 0.163 0.000 2.156 340 L HA -0.024 4.411 4.340 0.159 0.000 0.208 340 L C 2.682 179.823 176.870 0.452 0.000 1.095 340 L CA 1.271 56.252 54.840 0.234 0.000 0.770 340 L CB -0.620 41.459 42.059 0.033 0.000 0.914 340 L HN 0.309 nan 8.230 nan 0.000 0.439 341 T N -1.687 113.191 114.554 0.539 0.000 2.851 341 T HA -0.189 4.257 4.350 0.159 0.000 0.262 341 T C 1.662 176.601 174.700 0.397 0.000 1.043 341 T CA 0.900 63.362 62.100 0.604 0.000 1.140 341 T CB -0.287 69.067 68.868 0.810 0.000 0.872 341 T HN 0.211 nan 8.240 nan 0.000 0.446 342 Y N 2.768 123.166 120.300 0.164 0.000 2.069 342 Y HA -0.270 4.375 4.550 0.159 0.000 0.278 342 Y C 2.096 177.928 175.900 -0.114 0.000 1.175 342 Y CA 1.859 59.783 58.100 -0.293 0.000 1.134 342 Y CB -0.487 37.754 38.460 -0.365 0.000 0.965 342 Y HN 0.201 nan 8.280 nan 0.000 0.498 343 D N -0.218 120.245 120.400 0.105 0.000 2.182 343 D HA -0.168 4.567 4.640 0.159 0.000 0.201 343 D C 1.928 178.254 176.300 0.044 0.000 0.986 343 D CA 1.468 55.505 54.000 0.061 0.000 0.847 343 D CB -0.202 40.676 40.800 0.131 0.000 0.942 343 D HN 0.517 nan 8.370 nan 0.000 0.467 344 E N 0.295 120.556 120.200 0.101 0.000 2.158 344 E HA -0.032 4.414 4.350 0.159 0.000 0.191 344 E C 2.467 179.110 176.600 0.073 0.000 0.982 344 E CA 0.144 56.611 56.400 0.112 0.000 0.823 344 E CB -0.074 29.708 29.700 0.135 0.000 0.766 344 E HN 0.181 nan 8.360 nan 0.000 0.468 345 V N 1.859 121.760 119.914 -0.021 0.000 2.407 345 V HA -0.211 4.005 4.120 0.159 0.000 0.248 345 V C 2.313 178.357 176.094 -0.082 0.000 1.055 345 V CA 1.099 63.356 62.300 -0.071 0.000 1.049 345 V CB -0.315 31.406 31.823 -0.171 0.000 0.662 345 V HN 0.200 nan 8.190 nan 0.000 0.455 346 I N 1.145 121.595 120.570 -0.200 0.000 2.277 346 I HA -0.115 4.151 4.170 0.159 0.000 0.243 346 I C 2.588 178.704 176.117 -0.002 0.000 1.094 346 I CA 2.042 63.254 61.300 -0.147 0.000 1.393 346 I CB -1.238 36.637 38.000 -0.209 0.000 1.078 346 I HN 0.524 nan 8.210 nan 0.000 0.417 347 S N 0.461 116.177 115.700 0.026 0.000 2.603 347 S HA -0.106 4.460 4.470 0.159 0.000 0.229 347 S C 0.796 175.444 174.600 0.080 0.000 0.972 347 S CA -0.242 57.989 58.200 0.050 0.000 0.935 347 S CB -1.112 62.119 63.200 0.053 0.000 0.769 347 S HN 0.255 nan 8.310 nan 0.000 0.536 348 F N 3.071 123.023 119.950 0.003 0.000 2.543 348 F HA 0.417 5.040 4.527 0.159 0.000 0.375 348 F C -0.437 175.377 175.800 0.024 0.000 1.075 348 F CA -0.539 57.474 58.000 0.021 0.000 1.225 348 F CB 0.633 39.652 39.000 0.031 0.000 1.099 348 F HN -0.085 nan 8.300 nan 0.000 0.561 349 V N 8.554 127.947 119.914 -0.869 0.000 2.378 349 V HA 0.330 4.546 4.120 0.159 0.000 0.288 349 V C -1.895 173.585 176.094 -1.022 0.000 1.016 349 V CA -1.837 60.061 62.300 -0.669 0.000 0.840 349 V CB 1.048 32.680 31.823 -0.318 0.000 0.994 349 V HN 0.682 nan 8.190 nan 0.000 0.431 350 P HA 0.140 nan 4.420 nan 0.000 0.269 350 P C -2.454 174.746 177.300 -0.165 0.000 1.211 350 P CA -0.643 62.317 63.100 -0.232 0.000 0.781 350 P CB -0.288 31.450 31.700 0.062 0.000 0.877 351 P HA 0.190 nan 4.420 nan 0.000 0.272 351 P C -2.267 175.022 177.300 -0.017 0.000 1.240 351 P CA -1.430 61.661 63.100 -0.015 0.000 0.791 351 P CB -1.069 30.662 31.700 0.052 0.000 0.978 352 P HA 0.201 nan 4.420 nan 0.000 0.274 352 P C -1.414 175.886 177.300 0.000 0.000 1.291 352 P CA 0.035 63.125 63.100 -0.016 0.000 0.815 352 P CB 0.699 32.387 31.700 -0.019 0.000 0.897 353 L N 0.000 121.225 121.223 0.003 0.000 2.949 353 L HA 0.000 4.436 4.340 0.159 0.000 0.249 353 L CA 0.000 54.847 54.840 0.011 0.000 0.813 353 L CB 0.000 42.069 42.059 0.016 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502