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 2q1d_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYXXXXXXX XXXNVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.208 176.300 -0.154 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 1 M CB 0.000 32.377 32.600 -0.371 0.000 1.302 2 K N 3.524 123.871 120.400 -0.089 0.000 2.450 2 K HA 0.603 4.926 4.320 0.003 0.000 0.257 2 K C -1.561 175.052 176.600 0.022 0.000 0.953 2 K CA -0.737 55.524 56.287 -0.044 0.000 0.844 2 K CB 2.304 34.772 32.500 -0.055 0.000 1.103 2 K HN 0.524 nan 8.250 nan 0.000 0.429 3 L N 4.935 126.185 121.223 0.044 0.000 2.307 3 L HA 0.561 4.903 4.340 0.003 0.000 0.282 3 L C -0.958 176.038 176.870 0.211 0.000 1.051 3 L CA -0.142 54.735 54.840 0.061 0.000 0.804 3 L CB 0.336 42.392 42.059 -0.006 0.000 1.197 3 L HN 0.564 nan 8.230 nan 0.000 0.431 4 F N 2.258 122.215 119.950 0.011 0.000 2.692 4 F HA 0.800 5.330 4.527 0.006 0.000 0.320 4 F C -0.918 174.936 175.800 0.090 0.000 1.123 4 F CA -1.297 56.733 58.000 0.050 0.000 0.961 4 F CB 1.466 40.516 39.000 0.085 0.000 1.383 4 F HN 0.412 nan 8.300 nan 0.000 0.483 5 R N 1.398 122.009 120.500 0.185 0.000 2.626 5 R HA 0.740 5.083 4.340 0.003 0.000 0.274 5 R C -1.930 174.510 176.300 0.233 0.000 1.031 5 R CA -0.863 55.281 56.100 0.073 0.000 0.898 5 R CB 2.449 32.715 30.300 -0.055 0.000 1.222 5 R HN 1.030 nan 8.270 nan 0.000 0.455 6 V N 0.629 120.701 119.914 0.263 0.000 3.046 6 V HA 0.756 4.878 4.120 0.003 0.000 0.316 6 V C -1.117 175.135 176.094 0.263 0.000 1.104 6 V CA -0.780 61.687 62.300 0.279 0.000 1.006 6 V CB 1.881 33.893 31.823 0.315 0.000 1.058 6 V HN 0.469 nan 8.190 nan 0.000 0.440 7 V N 2.613 122.629 119.914 0.170 0.000 2.409 7 V HA 0.672 4.794 4.120 0.003 0.000 0.291 7 V C -0.366 175.669 176.094 -0.100 0.000 1.020 7 V CA -0.431 61.886 62.300 0.028 0.000 0.848 7 V CB 1.261 33.091 31.823 0.012 0.000 0.990 7 V HN 1.147 nan 8.190 nan 0.000 0.430 8 K N 6.222 126.439 120.400 -0.305 0.000 2.579 8 K HA 0.550 4.872 4.320 0.003 0.000 0.250 8 K C 0.041 176.177 176.600 -0.775 0.000 0.952 8 K CA -0.710 55.322 56.287 -0.425 0.000 0.857 8 K CB 0.809 33.083 32.500 -0.378 0.000 1.123 8 K HN 0.751 nan 8.250 nan 0.000 0.433 9 R N 2.785 123.039 120.500 -0.410 0.000 3.322 9 R HA -0.250 4.092 4.340 0.003 0.000 0.253 9 R C 0.684 176.830 176.300 -0.257 0.000 0.987 9 R CA 0.758 56.688 56.100 -0.284 0.000 0.666 9 R CB -2.107 28.094 30.300 -0.166 0.000 1.072 9 R HN 1.182 nan 8.270 nan 0.000 0.447 10 G N -1.343 107.307 108.800 -0.251 0.000 2.205 10 G HA2 -0.387 3.575 3.960 0.003 0.000 0.261 10 G HA3 -0.387 3.575 3.960 0.003 0.000 0.261 10 G C -0.039 174.755 174.900 -0.177 0.000 0.980 10 G CA 0.653 45.654 45.100 -0.166 0.000 0.632 10 G HN 0.731 nan 8.290 nan 0.000 0.533 11 Y N -1.258 118.932 120.300 -0.183 0.000 2.524 11 Y HA 0.801 5.354 4.550 0.005 0.000 0.344 11 Y C 0.108 175.890 175.900 -0.197 0.000 1.012 11 Y CA -2.701 55.271 58.100 -0.213 0.000 1.068 11 Y CB 0.910 39.318 38.460 -0.088 0.000 1.249 11 Y HN 0.114 nan 8.280 nan 0.000 0.468 12 Y N 2.099 122.498 120.300 0.165 0.000 2.301 12 Y HA 0.623 5.172 4.550 -0.002 0.000 0.325 12 Y C -0.112 175.845 175.900 0.094 0.000 1.203 12 Y CA -0.744 57.404 58.100 0.081 0.000 1.255 12 Y CB 1.245 39.730 38.460 0.041 0.000 1.232 12 Y HN 0.450 nan 8.280 nan 0.000 0.501 13 I N 1.541 122.227 120.570 0.193 0.000 2.534 13 I HA 0.228 4.400 4.170 0.003 0.000 0.288 13 I C -0.860 175.101 176.117 -0.260 0.000 1.077 13 I CA -0.489 60.774 61.300 -0.062 0.000 1.051 13 I CB 2.085 40.031 38.000 -0.091 0.000 1.234 13 I HN 0.467 nan 8.210 nan 0.000 0.425 14 S N 4.384 119.841 115.700 -0.406 0.000 2.525 14 S HA 0.705 5.177 4.470 0.003 0.000 0.290 14 S C -1.172 172.998 174.600 -0.716 0.000 1.152 14 S CA -0.336 57.606 58.200 -0.430 0.000 1.072 14 S CB 0.887 63.936 63.200 -0.251 0.000 1.027 14 S HN 0.328 nan 8.310 nan 0.000 0.500 15 Y N 0.232 120.171 120.300 -0.602 0.000 2.576 15 Y HA 0.697 5.252 4.550 0.007 0.000 0.346 15 Y C 0.028 175.601 175.900 -0.545 0.000 1.018 15 Y CA -1.079 56.636 58.100 -0.642 0.000 1.050 15 Y CB 1.712 39.611 38.460 -0.935 0.000 1.280 15 Y HN 0.688 nan 8.280 nan 0.000 0.474 16 A N 2.271 125.041 122.820 -0.083 0.000 2.356 16 A HA 0.711 5.033 4.320 0.003 0.000 0.310 16 A C -1.519 176.097 177.584 0.052 0.000 1.075 16 A CA -0.693 51.333 52.037 -0.018 0.000 0.746 16 A CB 0.934 19.912 19.000 -0.037 0.000 1.221 16 A HN 0.798 nan 8.150 nan 0.000 0.443 17 I N 2.775 123.366 120.570 0.035 0.000 2.359 17 I HA 0.510 4.682 4.170 0.003 0.000 0.294 17 I C -1.246 174.848 176.117 -0.038 0.000 0.987 17 I CA -0.843 60.434 61.300 -0.038 0.000 1.225 17 I CB 0.716 38.566 38.000 -0.250 0.000 1.366 17 I HN 0.515 nan 8.210 nan 0.000 0.466 18 L N 7.112 128.331 121.223 -0.006 0.000 2.399 18 L HA 0.311 4.653 4.340 0.003 0.000 0.265 18 L C 1.273 178.148 176.870 0.008 0.000 1.089 18 L CA 0.161 55.007 54.840 0.009 0.000 0.802 18 L CB 0.626 42.705 42.059 0.032 0.000 1.180 18 L HN 0.608 nan 8.230 nan 0.000 0.454 19 D N 0.927 121.337 120.400 0.017 0.000 2.170 19 D HA -0.225 4.417 4.640 0.003 0.000 0.193 19 D C 0.924 177.238 176.300 0.024 0.000 1.004 19 D CA 1.883 55.895 54.000 0.020 0.000 0.860 19 D CB -0.119 40.697 40.800 0.027 0.000 0.931 19 D HN 0.711 nan 8.370 nan 0.000 0.448 20 N N -0.274 118.442 118.700 0.026 0.000 2.482 20 N HA 0.021 4.763 4.740 0.003 0.000 0.220 20 N C -0.111 175.416 175.510 0.028 0.000 1.255 20 N CA 0.252 53.318 53.050 0.027 0.000 0.850 20 N CB 0.299 38.802 38.487 0.027 0.000 1.127 20 N HN -0.231 nan 8.380 nan 0.000 0.475 21 S N -2.204 113.514 115.700 0.029 0.000 3.257 21 S HA -0.234 4.238 4.470 0.003 0.000 0.300 21 S C 0.349 174.971 174.600 0.036 0.000 1.275 21 S CA 1.428 59.650 58.200 0.036 0.000 1.023 21 S CB -2.457 60.769 63.200 0.044 0.000 1.180 21 S HN 0.909 nan 8.310 nan 0.000 0.660 22 T N 0.692 115.266 114.554 0.032 0.000 2.780 22 T HA 0.637 4.989 4.350 0.003 0.000 0.294 22 T C 0.031 174.758 174.700 0.044 0.000 0.949 22 T CA -0.828 61.295 62.100 0.039 0.000 1.074 22 T CB 0.496 69.386 68.868 0.037 0.000 0.910 22 T HN 0.239 nan 8.240 nan 0.000 0.501 23 I N 4.373 124.979 120.570 0.060 0.000 2.331 23 I HA 0.390 4.562 4.170 0.003 0.000 0.292 23 I C 0.179 176.359 176.117 0.104 0.000 0.998 23 I CA -1.031 60.322 61.300 0.088 0.000 1.267 23 I CB 0.933 38.990 38.000 0.095 0.000 1.386 23 I HN 0.701 nan 8.210 nan 0.000 0.476 24 I N 5.704 126.338 120.570 0.106 0.000 2.339 24 I HA 0.332 4.504 4.170 0.003 0.000 0.290 24 I C 0.634 176.825 176.117 0.125 0.000 0.994 24 I CA -0.754 60.602 61.300 0.095 0.000 1.191 24 I CB 1.405 39.435 38.000 0.049 0.000 1.343 24 I HN 0.574 nan 8.210 nan 0.000 0.458 25 R N 6.927 127.507 120.500 0.134 0.000 2.401 25 R HA 0.325 4.667 4.340 0.003 0.000 0.299 25 R C -0.875 175.349 176.300 -0.128 0.000 1.064 25 R CA -0.338 55.731 56.100 -0.052 0.000 1.000 25 R CB 0.505 30.798 30.300 -0.011 0.000 0.973 25 R HN 0.606 nan 8.270 nan 0.000 0.438 26 L N 4.587 125.669 121.223 -0.235 0.000 2.380 26 L HA 0.048 4.390 4.340 0.003 0.000 0.273 26 L C 0.707 177.506 176.870 -0.119 0.000 1.138 26 L CA -0.333 54.417 54.840 -0.151 0.000 0.832 26 L CB 1.155 43.116 42.059 -0.163 0.000 1.124 26 L HN 0.784 nan 8.230 nan 0.000 0.454 27 D N 1.118 121.476 120.400 -0.069 0.000 2.120 27 D HA -0.032 4.610 4.640 0.003 0.000 0.202 27 D C 0.561 176.832 176.300 -0.048 0.000 0.972 27 D CA 1.152 55.122 54.000 -0.051 0.000 0.837 27 D CB 0.362 41.144 40.800 -0.030 0.000 0.989 27 D HN 0.546 nan 8.370 nan 0.000 0.469 28 E N 0.620 120.794 120.200 -0.043 0.000 2.280 28 E HA 0.184 4.536 4.350 0.003 0.000 0.264 28 E C -0.476 176.099 176.600 -0.041 0.000 1.064 28 E CA -0.692 55.689 56.400 -0.033 0.000 0.900 28 E CB 0.917 30.605 29.700 -0.020 0.000 1.123 28 E HN -0.024 nan 8.360 nan 0.000 0.418 29 D N 1.284 121.667 120.400 -0.028 0.000 2.525 29 D HA -0.072 4.570 4.640 0.003 0.000 0.235 29 D C -1.416 174.862 176.300 -0.037 0.000 1.137 29 D CA -0.960 53.023 54.000 -0.029 0.000 0.868 29 D CB 0.820 41.611 40.800 -0.015 0.000 1.180 29 D HN 0.072 nan 8.370 nan 0.000 0.465 30 P HA -0.124 nan 4.420 nan 0.000 0.219 30 P C 1.549 178.830 177.300 -0.032 0.000 1.150 30 P CA 1.014 64.082 63.100 -0.053 0.000 0.814 30 P CB 0.145 31.802 31.700 -0.071 0.000 0.787 31 I N 0.094 120.649 120.570 -0.026 0.000 2.163 31 I HA -0.239 3.933 4.170 0.003 0.000 0.240 31 I C 2.664 178.774 176.117 -0.010 0.000 1.081 31 I CA 1.498 62.787 61.300 -0.018 0.000 1.353 31 I CB -0.566 37.425 38.000 -0.016 0.000 1.054 31 I HN -0.091 nan 8.210 nan 0.000 0.407 32 K N 1.652 122.046 120.400 -0.009 0.000 2.074 32 K HA -0.211 4.111 4.320 0.003 0.000 0.209 32 K C 1.970 178.573 176.600 0.005 0.000 1.048 32 K CA 1.946 58.231 56.287 -0.003 0.000 0.926 32 K CB -0.434 32.063 32.500 -0.006 0.000 0.713 32 K HN 0.332 nan 8.250 nan 0.000 0.444 33 A N 0.533 123.353 122.820 0.001 0.000 1.873 33 A HA -0.087 4.235 4.320 0.003 0.000 0.215 33 A C 2.249 179.861 177.584 0.046 0.000 1.186 33 A CA 1.599 53.646 52.037 0.016 0.000 0.616 33 A CB -0.744 18.253 19.000 -0.006 0.000 0.823 33 A HN 0.326 nan 8.150 nan 0.000 0.442 34 L N -1.040 120.196 121.223 0.021 0.000 2.081 34 L HA -0.287 4.055 4.340 0.003 0.000 0.212 34 L C 2.910 179.821 176.870 0.068 0.000 1.080 34 L CA 1.779 56.637 54.840 0.030 0.000 0.754 34 L CB -0.498 41.555 42.059 -0.009 0.000 0.893 34 L HN 0.465 nan 8.230 nan 0.000 0.433 35 M N -1.193 118.430 119.600 0.039 0.000 2.067 35 M HA -0.231 4.252 4.480 0.003 0.000 0.260 35 M C 2.490 178.818 176.300 0.046 0.000 1.069 35 M CA 1.615 56.934 55.300 0.032 0.000 1.117 35 M CB -0.482 32.124 32.600 0.011 0.000 1.334 35 M HN 0.154 nan 8.290 nan 0.000 0.407 36 R N -0.337 120.191 120.500 0.048 0.000 2.096 36 R HA -0.243 4.099 4.340 0.003 0.000 0.240 36 R C 2.236 178.569 176.300 0.054 0.000 1.139 36 R CA 2.044 58.167 56.100 0.038 0.000 0.952 36 R CB -0.548 29.774 30.300 0.036 0.000 0.854 36 R HN 0.350 nan 8.270 nan 0.000 0.436 37 Y N 1.069 121.363 120.300 -0.010 0.000 2.181 37 Y HA -0.220 4.332 4.550 0.002 0.000 0.288 37 Y C 2.528 178.426 175.900 -0.003 0.000 1.146 37 Y CA 2.040 60.136 58.100 -0.005 0.000 1.164 37 Y CB -0.248 38.211 38.460 -0.002 0.000 0.982 37 Y HN 0.264 nan 8.280 nan 0.000 0.515 38 S N -0.895 114.916 115.700 0.186 0.000 2.555 38 S HA -0.087 4.385 4.470 0.003 0.000 0.230 38 S C 1.539 176.146 174.600 0.011 0.000 0.978 38 S CA 0.951 59.215 58.200 0.106 0.000 0.934 38 S CB -0.228 63.021 63.200 0.082 0.000 0.766 38 S HN 0.475 nan 8.310 nan 0.000 0.533 39 E N 2.323 122.510 120.200 -0.022 0.000 2.099 39 E HA 0.075 4.427 4.350 0.003 0.000 0.191 39 E C 0.802 177.354 176.600 -0.081 0.000 0.962 39 E CA 1.181 57.556 56.400 -0.041 0.000 0.826 39 E CB -0.116 29.567 29.700 -0.029 0.000 0.788 39 E HN 0.923 nan 8.360 nan 0.000 0.461 40 N N -1.498 117.119 118.700 -0.139 0.000 2.036 40 N HA 0.052 4.794 4.740 0.003 0.000 0.224 40 N C -0.365 174.976 175.510 -0.280 0.000 1.381 40 N CA 0.006 52.959 53.050 -0.161 0.000 0.746 40 N CB 0.140 38.566 38.487 -0.101 0.000 1.213 40 N HN -0.128 nan 8.380 nan 0.000 0.524 41 K N -0.408 119.672 120.400 -0.533 0.000 3.274 41 K HA -0.276 4.046 4.320 0.003 0.000 0.300 41 K C -0.582 175.739 176.600 -0.466 0.000 1.230 41 K CA 1.074 56.736 56.287 -1.041 0.000 0.884 41 K CB -1.445 30.558 32.500 -0.827 0.000 1.242 41 K HN 0.650 nan 8.250 nan 0.000 0.467 42 E N 1.213 121.286 120.200 -0.212 0.000 2.313 42 E HA 0.301 4.653 4.350 0.003 0.000 0.276 42 E C -0.889 175.735 176.600 0.039 0.000 1.031 42 E CA -0.439 55.925 56.400 -0.059 0.000 0.857 42 E CB 1.102 30.774 29.700 -0.045 0.000 1.040 42 E HN 0.061 nan 8.360 nan 0.000 0.408 43 V N 6.228 126.181 119.914 0.064 0.000 2.443 43 V HA 0.251 4.373 4.120 0.003 0.000 0.293 43 V C -0.281 175.838 176.094 0.042 0.000 1.021 43 V CA -0.683 61.669 62.300 0.086 0.000 0.848 43 V CB 1.402 33.300 31.823 0.125 0.000 0.998 43 V HN 0.628 nan 8.190 nan 0.000 0.424 44 L N 5.312 126.550 121.223 0.025 0.000 2.260 44 L HA 0.880 5.222 4.340 0.003 0.000 0.289 44 L C 0.792 177.661 176.870 -0.001 0.000 1.057 44 L CA 0.308 55.154 54.840 0.009 0.000 0.811 44 L CB 0.947 43.006 42.059 0.001 0.000 1.184 44 L HN 0.872 nan 8.230 nan 0.000 0.429 45 G N 2.550 111.351 108.800 0.002 0.000 2.321 45 G HA2 0.222 4.184 3.960 0.003 0.000 0.296 45 G HA3 0.222 4.184 3.960 0.003 0.000 0.296 45 G C -2.183 172.723 174.900 0.010 0.000 1.287 45 G CA -0.646 44.452 45.100 -0.003 0.000 0.846 45 G HN 0.332 nan 8.290 nan 0.000 0.508 46 D N 0.126 120.536 120.400 0.017 0.000 2.350 46 D HA 0.436 5.078 4.640 0.003 0.000 0.245 46 D C 0.005 176.335 176.300 0.050 0.000 1.036 46 D CA -0.543 53.475 54.000 0.030 0.000 0.848 46 D CB 2.497 43.315 40.800 0.030 0.000 1.307 46 D HN 0.497 nan 8.370 nan 0.000 0.469 47 R N 1.433 121.962 120.500 0.049 0.000 2.401 47 R HA 0.269 4.612 4.340 0.003 0.000 0.299 47 R C -0.308 176.034 176.300 0.069 0.000 1.064 47 R CA -0.305 55.830 56.100 0.058 0.000 1.000 47 R CB 0.289 30.617 30.300 0.046 0.000 0.973 47 R HN 0.307 nan 8.270 nan 0.000 0.438 48 V N 1.203 121.171 119.914 0.089 0.000 2.769 48 V HA 0.693 4.815 4.120 0.003 0.000 0.312 48 V C 0.005 176.136 176.094 0.063 0.000 1.058 48 V CA -0.627 61.728 62.300 0.092 0.000 0.952 48 V CB 1.711 33.623 31.823 0.148 0.000 1.019 48 V HN 0.924 nan 8.190 nan 0.000 0.445 49 T N -0.959 113.626 114.554 0.052 0.000 2.926 49 T HA 0.760 5.112 4.350 0.003 0.000 0.289 49 T C 0.935 175.653 174.700 0.031 0.000 1.054 49 T CA -0.022 62.100 62.100 0.037 0.000 1.015 49 T CB 1.185 70.073 68.868 0.033 0.000 1.167 49 T HN 2.551 nan 8.240 nan 0.000 0.526 50 G N 0.302 109.116 108.800 0.022 0.000 2.162 50 G HA2 -0.167 3.795 3.960 0.003 0.000 0.260 50 G HA3 -0.167 3.795 3.960 0.003 0.000 0.260 50 G C 0.006 174.909 174.900 0.004 0.000 0.976 50 G CA 0.071 45.181 45.100 0.017 0.000 0.655 50 G HN 0.789 nan 8.290 nan 0.000 0.533 51 I N 1.563 122.125 120.570 -0.014 0.000 2.330 51 I HA 0.301 4.473 4.170 0.003 0.000 0.286 51 I C -0.425 175.690 176.117 -0.003 0.000 1.025 51 I CA -1.221 60.046 61.300 -0.055 0.000 1.197 51 I CB 1.305 39.170 38.000 -0.225 0.000 1.358 51 I HN -0.020 nan 8.210 nan 0.000 0.467 52 D N 5.747 126.149 120.400 0.003 0.000 2.563 52 D HA -0.025 4.617 4.640 0.003 0.000 0.222 52 D C 1.069 177.365 176.300 -0.007 0.000 1.145 52 D CA -0.279 53.723 54.000 0.005 0.000 1.001 52 D CB 0.219 41.011 40.800 -0.014 0.000 1.049 52 D HN 0.429 nan 8.370 nan 0.000 0.515 53 Y N 3.033 123.249 120.300 -0.141 0.000 2.081 53 Y HA -0.305 4.247 4.550 0.003 0.000 0.280 53 Y C 1.784 177.544 175.900 -0.233 0.000 1.163 53 Y CA 1.866 59.789 58.100 -0.294 0.000 1.135 53 Y CB 0.047 38.303 38.460 -0.340 0.000 0.970 53 Y HN 0.298 nan 8.280 nan 0.000 0.498 54 Q N -0.112 119.480 119.800 -0.346 0.000 2.135 54 Q HA -0.170 4.172 4.340 0.003 0.000 0.204 54 Q C 2.500 178.348 176.000 -0.252 0.000 0.981 54 Q CA 1.831 57.418 55.803 -0.360 0.000 0.856 54 Q CB -0.674 27.961 28.738 -0.172 0.000 0.902 54 Q HN 0.499 nan 8.270 nan 0.000 0.425 55 S N 0.689 116.292 115.700 -0.162 0.000 2.371 55 S HA 0.013 4.485 4.470 0.003 0.000 0.224 55 S C 2.083 176.619 174.600 -0.107 0.000 1.029 55 S CA 0.364 58.494 58.200 -0.116 0.000 0.978 55 S CB -0.117 63.040 63.200 -0.071 0.000 0.833 55 S HN 0.253 nan 8.310 nan 0.000 0.466 56 L N 1.257 122.416 121.223 -0.106 0.000 2.042 56 L HA -0.159 4.183 4.340 0.003 0.000 0.210 56 L C 2.197 179.075 176.870 0.014 0.000 1.076 56 L CA 1.124 55.947 54.840 -0.028 0.000 0.749 56 L CB -0.563 41.480 42.059 -0.027 0.000 0.893 56 L HN 0.314 nan 8.230 nan 0.000 0.432 57 L N -0.501 120.611 121.223 -0.185 0.000 2.013 57 L HA -0.287 4.055 4.340 0.003 0.000 0.212 57 L C 2.608 179.564 176.870 0.143 0.000 1.073 57 L CA 1.653 56.408 54.840 -0.142 0.000 0.753 57 L CB -0.441 41.371 42.059 -0.413 0.000 0.890 57 L HN 0.229 nan 8.230 nan 0.000 0.432 58 K N -0.976 119.396 120.400 -0.046 0.000 2.076 58 K HA -0.001 4.321 4.320 0.003 0.000 0.204 58 K C 1.858 178.223 176.600 -0.391 0.000 1.051 58 K CA 1.414 57.621 56.287 -0.133 0.000 0.949 58 K CB 0.094 32.509 32.500 -0.142 0.000 0.726 58 K HN 0.151 nan 8.250 nan 0.000 0.443 59 S N -0.543 114.969 115.700 -0.315 0.000 2.540 59 S HA 0.162 4.634 4.470 0.003 0.000 0.222 59 S C -0.002 174.416 174.600 -0.302 0.000 1.008 59 S CA -0.319 57.634 58.200 -0.412 0.000 0.939 59 S CB 0.206 63.290 63.200 -0.194 0.000 0.865 59 S HN 0.232 nan 8.310 nan 0.000 0.499 60 F N 0.327 120.286 119.950 0.015 0.000 2.563 60 F HA -0.255 4.275 4.527 0.004 0.000 0.667 60 F C 0.594 176.414 175.800 0.032 0.000 0.490 60 F CA 1.368 59.390 58.000 0.037 0.000 0.776 60 F CB -1.254 37.748 39.000 0.004 0.000 1.646 60 F HN 0.355 nan 8.300 nan 0.000 0.262 61 Q N 0.271 120.181 119.800 0.183 0.000 2.378 61 Q HA 0.838 5.180 4.340 0.003 0.000 0.276 61 Q C -1.123 174.909 176.000 0.053 0.000 1.083 61 Q CA -0.668 55.199 55.803 0.106 0.000 0.856 61 Q CB 2.445 31.233 28.738 0.084 0.000 1.383 61 Q HN 0.327 nan 8.270 nan 0.000 0.458 62 I N 2.997 123.592 120.570 0.042 0.000 2.724 62 I HA 0.126 4.298 4.170 0.003 0.000 0.284 62 I C -0.678 175.454 176.117 0.025 0.000 1.388 62 I CA -0.397 60.917 61.300 0.023 0.000 1.081 62 I CB 1.502 39.514 38.000 0.019 0.000 1.368 62 I HN 1.011 nan 8.210 nan 0.000 0.429 63 N N 3.399 122.108 118.700 0.016 0.000 1.188 63 N HA -0.310 4.432 4.740 0.003 0.000 0.128 63 N C 0.220 175.740 175.510 0.016 0.000 0.759 63 N CA 1.981 55.041 53.050 0.016 0.000 0.905 63 N CB -0.538 37.961 38.487 0.020 0.000 1.156 63 N HN 0.852 nan 8.380 nan 0.000 0.553 64 D N 0.977 121.386 120.400 0.015 0.000 2.340 64 D HA 0.146 4.788 4.640 0.003 0.000 0.217 64 D C 0.318 176.615 176.300 -0.005 0.000 1.081 64 D CA -0.000 53.999 54.000 -0.000 0.000 0.842 64 D CB -0.685 40.110 40.800 -0.008 0.000 0.934 64 D HN 0.700 nan 8.370 nan 0.000 0.511 65 I N -2.600 117.987 120.570 0.028 0.000 2.412 65 I HA 0.590 4.762 4.170 0.003 0.000 0.296 65 I C -0.499 175.664 176.117 0.077 0.000 0.987 65 I CA -1.192 60.141 61.300 0.054 0.000 1.180 65 I CB 1.923 39.984 38.000 0.101 0.000 1.340 65 I HN -0.277 nan 8.210 nan 0.000 0.455 66 R N 6.309 126.863 120.500 0.089 0.000 2.513 66 R HA 0.542 4.884 4.340 0.003 0.000 0.301 66 R C -1.008 175.383 176.300 0.151 0.000 0.968 66 R CA -0.803 55.366 56.100 0.114 0.000 0.872 66 R CB 2.064 32.413 30.300 0.082 0.000 1.177 66 R HN 0.940 nan 8.270 nan 0.000 0.444 67 I N 2.748 123.425 120.570 0.179 0.000 2.892 67 I HA 0.063 4.235 4.170 0.003 0.000 0.287 67 I C -0.048 176.135 176.117 0.110 0.000 1.205 67 I CA 1.118 62.533 61.300 0.192 0.000 1.409 67 I CB 1.098 39.217 38.000 0.199 0.000 1.367 67 I HN 0.853 nan 8.210 nan 0.000 0.597 68 T N 4.901 119.508 114.554 0.089 0.000 2.630 68 T HA 0.267 4.619 4.350 0.003 0.000 0.300 68 T C -1.120 173.519 174.700 -0.102 0.000 1.261 68 T CA -0.820 61.279 62.100 -0.002 0.000 1.060 68 T CB 0.760 69.666 68.868 0.064 0.000 1.670 68 T HN 0.559 nan 8.240 nan 0.000 0.473 69 K N 2.446 122.711 120.400 -0.224 0.000 2.511 69 K HA 0.099 4.421 4.320 0.003 0.000 0.280 69 K C -1.567 174.895 176.600 -0.229 0.000 1.008 69 K CA -0.752 55.264 56.287 -0.452 0.000 1.050 69 K CB 0.689 32.938 32.500 -0.419 0.000 0.889 69 K HN 0.352 nan 8.250 nan 0.000 0.484 70 P HA -0.138 nan 4.420 nan 0.000 0.220 70 P C 0.220 177.532 177.300 0.019 0.000 1.148 70 P CA 1.416 64.529 63.100 0.022 0.000 0.803 70 P CB -0.161 31.613 31.700 0.122 0.000 0.782 71 I N -5.155 115.484 120.570 0.115 0.000 3.095 71 I HA 0.510 4.682 4.170 0.003 0.000 0.310 71 I C -1.477 174.704 176.117 0.106 0.000 1.196 71 I CA -1.311 60.021 61.300 0.054 0.000 0.985 71 I CB 2.400 40.441 38.000 0.068 0.000 1.250 71 I HN -0.440 nan 8.210 nan 0.000 0.446 72 D N 4.915 125.319 120.400 0.007 0.000 2.411 72 D HA 0.328 4.970 4.640 0.003 0.000 0.225 72 D C -2.391 173.936 176.300 0.045 0.000 1.156 72 D CA -0.781 53.247 54.000 0.047 0.000 0.874 72 D CB 1.148 41.952 40.800 0.007 0.000 1.034 72 D HN 0.381 nan 8.370 nan 0.000 0.502 73 P HA 0.234 nan 4.420 nan 0.000 0.287 73 P C -2.211 175.082 177.300 -0.011 0.000 1.281 73 P CA -1.538 61.537 63.100 -0.041 0.000 0.781 73 P CB 1.453 33.038 31.700 -0.190 0.000 0.903 74 P HA -0.059 nan 4.420 nan 0.000 0.218 74 P C -0.114 177.231 177.300 0.075 0.000 1.149 74 P CA 1.493 64.622 63.100 0.048 0.000 0.817 74 P CB 0.383 32.117 31.700 0.057 0.000 0.785 75 E N -1.525 118.715 120.200 0.066 0.000 2.321 75 E HA 0.410 4.762 4.350 0.003 0.000 0.278 75 E C -1.475 175.091 176.600 -0.057 0.000 0.902 75 E CA -0.838 55.611 56.400 0.081 0.000 0.758 75 E CB 2.780 32.694 29.700 0.356 0.000 1.213 75 E HN -0.365 nan 8.360 nan 0.000 0.426 76 V N 2.098 121.804 119.914 -0.347 0.000 2.448 76 V HA 0.484 4.606 4.120 0.003 0.000 0.295 76 V C -1.072 174.649 176.094 -0.622 0.000 1.025 76 V CA -0.765 61.308 62.300 -0.379 0.000 0.859 76 V CB 0.726 32.316 31.823 -0.387 0.000 0.988 76 V HN 0.608 nan 8.190 nan 0.000 0.431 77 W N 1.774 122.840 121.300 -0.390 0.000 2.844 77 W HA 0.773 5.434 4.660 0.001 0.000 0.340 77 W C 0.364 176.567 176.519 -0.526 0.000 1.093 77 W CA -0.508 56.589 57.345 -0.413 0.000 1.212 77 W CB 2.301 31.624 29.460 -0.228 0.000 1.422 77 W HN 0.771 nan 8.180 nan 0.000 0.515 78 G N 0.728 109.077 108.800 -0.752 0.000 2.453 78 G HA2 0.549 4.511 3.960 0.003 0.000 0.323 78 G HA3 0.549 4.511 3.960 0.003 0.000 0.323 78 G C -1.313 173.131 174.900 -0.760 0.000 1.198 78 G CA -0.568 43.896 45.100 -1.060 0.000 0.959 78 G HN 0.288 nan 8.290 nan 0.000 0.482 79 S N -1.051 114.526 115.700 -0.205 0.000 2.549 79 S HA 0.796 5.268 4.470 0.003 0.000 0.297 79 S C 0.332 175.108 174.600 0.294 0.000 1.115 79 S CA -0.318 57.920 58.200 0.063 0.000 1.059 79 S CB 1.418 64.659 63.200 0.067 0.000 1.046 79 S HN 1.020 nan 8.310 nan 0.000 0.506 80 G N 1.509 110.503 108.800 0.325 0.000 2.495 80 G HA2 0.592 4.554 3.960 0.003 0.000 0.318 80 G HA3 0.592 4.554 3.960 0.003 0.000 0.318 80 G C -0.734 174.323 174.900 0.262 0.000 1.257 80 G CA -0.865 44.435 45.100 0.334 0.000 0.962 80 G HN 0.807 nan 8.290 nan 0.000 0.483 81 I N 0.583 121.319 120.570 0.277 0.000 7.154 81 I HA -0.269 3.903 4.170 0.003 0.000 0.126 81 I C 1.414 177.712 176.117 0.302 0.000 1.808 81 I CA 1.118 62.594 61.300 0.295 0.000 2.123 81 I CB -1.803 36.383 38.000 0.310 0.000 3.552 81 I HN 0.506 nan 8.210 nan 0.000 0.195 82 S N -0.763 115.115 115.700 0.297 0.000 2.554 82 S HA 0.402 4.874 4.470 0.003 0.000 0.226 82 S C 0.184 174.798 174.600 0.025 0.000 0.980 82 S CA -0.205 58.078 58.200 0.139 0.000 0.939 82 S CB 0.209 63.446 63.200 0.062 0.000 0.832 82 S HN 0.512 nan 8.310 nan 0.000 0.486 95 V N -0.983 118.974 119.914 0.073 0.000 3.602 95 V HA 0.870 4.992 4.120 0.003 0.000 0.285 95 V C 0.898 177.044 176.094 0.088 0.000 1.187 95 V CA -0.610 61.753 62.300 0.105 0.000 0.940 95 V CB 0.362 32.291 31.823 0.176 0.000 1.250 95 V HN 0.093 nan 8.190 nan 0.000 0.455 96 A N 1.406 124.284 122.820 0.095 0.000 2.409 96 A HA 0.592 4.914 4.320 0.003 0.000 0.262 96 A C 0.159 177.762 177.584 0.032 0.000 1.113 96 A CA -0.392 51.668 52.037 0.038 0.000 0.790 96 A CB -0.286 18.711 19.000 -0.004 0.000 1.046 96 A HN 0.907 nan 8.150 nan 0.000 0.496 97 K N 2.908 123.318 120.400 0.016 0.000 2.464 97 K HA 0.605 4.927 4.320 0.003 0.000 0.253 97 K C -1.486 175.115 176.600 0.002 0.000 0.933 97 K CA -0.689 55.608 56.287 0.016 0.000 0.801 97 K CB 1.703 34.221 32.500 0.029 0.000 1.271 97 K HN 0.417 nan 8.250 nan 0.000 0.430 98 I N 4.173 124.743 120.570 -0.000 0.000 2.307 98 I HA 0.171 4.343 4.170 0.003 0.000 0.289 98 I C 0.451 176.571 176.117 0.006 0.000 1.021 98 I CA -0.816 60.483 61.300 -0.002 0.000 1.224 98 I CB 0.392 38.387 38.000 -0.008 0.000 1.376 98 I HN 0.701 nan 8.210 nan 0.000 0.470 99 L N 6.619 127.845 121.223 0.006 0.000 3.713 99 L HA -0.260 4.082 4.340 0.003 0.000 0.499 99 L C 1.222 178.100 176.870 0.013 0.000 1.281 99 L CA 0.579 55.424 54.840 0.009 0.000 0.796 99 L CB -2.160 39.904 42.059 0.008 0.000 1.535 99 L HN 1.055 nan 8.230 nan 0.000 0.851 100 G N -0.361 108.448 108.800 0.015 0.000 2.200 100 G HA2 -0.369 3.593 3.960 0.003 0.000 0.267 100 G HA3 -0.369 3.593 3.960 0.003 0.000 0.267 100 G C 0.300 175.215 174.900 0.025 0.000 0.993 100 G CA 1.084 46.195 45.100 0.019 0.000 0.701 100 G HN 0.604 nan 8.290 nan 0.000 0.524 101 K N 0.193 120.608 120.400 0.026 0.000 2.244 101 K HA 0.554 4.876 4.320 0.003 0.000 0.260 101 K C 0.120 176.744 176.600 0.040 0.000 0.951 101 K CA -0.382 55.926 56.287 0.035 0.000 0.826 101 K CB 1.141 33.661 32.500 0.033 0.000 1.108 101 K HN 0.002 nan 8.250 nan 0.000 0.433 102 T N 3.906 118.497 114.554 0.061 0.000 2.851 102 T HA 0.115 4.467 4.350 0.003 0.000 0.298 102 T C 1.755 176.496 174.700 0.069 0.000 0.977 102 T CA -0.337 61.816 62.100 0.088 0.000 1.126 102 T CB 0.170 69.121 68.868 0.139 0.000 0.916 102 T HN 0.624 nan 8.240 nan 0.000 0.529 103 I N 2.737 123.303 120.570 -0.006 0.000 2.300 103 I HA -0.235 3.937 4.170 0.003 0.000 0.252 103 I C 1.357 177.376 176.117 -0.163 0.000 1.119 103 I CA 1.696 62.913 61.300 -0.139 0.000 1.384 103 I CB -0.658 37.172 38.000 -0.283 0.000 1.062 103 I HN 0.665 nan 8.210 nan 0.000 0.426 104 Y N 2.133 122.456 120.300 0.038 0.000 2.220 104 Y HA -0.159 4.393 4.550 0.003 0.000 0.291 104 Y C 2.891 178.837 175.900 0.077 0.000 1.129 104 Y CA 1.692 59.823 58.100 0.052 0.000 1.161 104 Y CB -0.531 37.949 38.460 0.033 0.000 0.997 104 Y HN 0.392 nan 8.280 nan 0.000 0.522 105 E N 0.824 121.147 120.200 0.206 0.000 2.208 105 E HA -0.185 4.167 4.350 0.003 0.000 0.193 105 E C 1.892 178.599 176.600 0.179 0.000 0.988 105 E CA 1.066 57.568 56.400 0.169 0.000 0.828 105 E CB -0.216 29.545 29.700 0.101 0.000 0.763 105 E HN 0.386 nan 8.360 nan 0.000 0.478 106 K N 1.174 121.640 120.400 0.110 0.000 2.026 106 K HA -0.095 4.227 4.320 0.003 0.000 0.208 106 K C 2.108 178.747 176.600 0.066 0.000 1.048 106 K CA 1.393 57.721 56.287 0.069 0.000 0.929 106 K CB -0.072 32.442 32.500 0.024 0.000 0.713 106 K HN 0.019 nan 8.250 nan 0.000 0.439 107 V N 0.655 120.607 119.914 0.065 0.000 2.490 107 V HA -0.254 3.868 4.120 0.003 0.000 0.250 107 V C 1.964 178.119 176.094 0.102 0.000 1.061 107 V CA 1.865 64.198 62.300 0.056 0.000 1.064 107 V CB -0.598 31.259 31.823 0.056 0.000 0.670 107 V HN 0.396 nan 8.190 nan 0.000 0.461 108 Y N 0.956 121.279 120.300 0.038 0.000 2.224 108 Y HA -0.236 4.316 4.550 0.003 0.000 0.289 108 Y C 2.394 178.305 175.900 0.019 0.000 1.146 108 Y CA 2.000 60.126 58.100 0.043 0.000 1.182 108 Y CB 0.057 38.557 38.460 0.067 0.000 0.983 108 Y HN 0.332 nan 8.280 nan 0.000 0.524 109 D N 0.449 120.864 120.400 0.025 0.000 2.149 109 D HA 0.049 4.691 4.640 0.003 0.000 0.206 109 D C 1.076 177.333 176.300 -0.073 0.000 0.967 109 D CA 0.937 54.905 54.000 -0.054 0.000 0.848 109 D CB -0.719 40.099 40.800 0.031 0.000 0.998 109 D HN 0.300 nan 8.370 nan 0.000 0.474 110 A N 1.063 123.857 122.820 -0.043 0.000 2.536 110 A HA 0.099 4.421 4.320 0.003 0.000 0.234 110 A C 1.902 179.437 177.584 -0.082 0.000 1.076 110 A CA 0.352 52.358 52.037 -0.051 0.000 0.769 110 A CB 0.386 19.360 19.000 -0.044 0.000 1.020 110 A HN 0.087 nan 8.150 nan 0.000 0.508 111 V N 0.020 119.896 119.914 -0.064 0.000 2.407 111 V HA -0.071 4.051 4.120 0.003 0.000 0.248 111 V C 1.258 177.247 176.094 -0.174 0.000 1.055 111 V CA 1.936 64.200 62.300 -0.060 0.000 1.049 111 V CB -0.914 30.918 31.823 0.015 0.000 0.662 111 V HN 0.755 nan 8.190 nan 0.000 0.455 112 R N 2.858 123.215 120.500 -0.237 0.000 2.216 112 R HA 0.355 4.697 4.340 0.003 0.000 0.332 112 R C -2.427 173.630 176.300 -0.404 0.000 1.056 112 R CA -1.836 53.957 56.100 -0.512 0.000 0.901 112 R CB 0.899 31.033 30.300 -0.276 0.000 1.039 112 R HN 0.385 nan 8.270 nan 0.000 0.456 113 P HA 0.035 nan 4.420 nan 0.000 0.274 113 P C -1.029 176.197 177.300 -0.124 0.000 1.246 113 P CA -0.314 62.647 63.100 -0.231 0.000 0.795 113 P CB 0.754 32.338 31.700 -0.194 0.000 1.006 114 E N 1.014 121.218 120.200 0.007 0.000 2.338 114 E HA 0.285 4.637 4.350 0.003 0.000 0.272 114 E C -0.745 175.946 176.600 0.151 0.000 1.029 114 E CA -0.311 56.148 56.400 0.099 0.000 0.872 114 E CB 0.269 30.069 29.700 0.166 0.000 1.015 114 E HN 0.255 nan 8.360 nan 0.000 0.417 115 I N 5.819 126.507 120.570 0.197 0.000 2.569 115 I HA 0.320 4.492 4.170 0.003 0.000 0.290 115 I C -0.727 175.619 176.117 0.382 0.000 1.088 115 I CA -0.674 60.753 61.300 0.211 0.000 1.047 115 I CB 1.098 39.184 38.000 0.143 0.000 1.237 115 I HN 0.472 nan 8.210 nan 0.000 0.421 116 F N 4.161 124.300 119.950 0.316 0.000 2.588 116 F HA 0.621 5.150 4.527 0.004 0.000 0.314 116 F C -1.058 174.864 175.800 0.204 0.000 1.069 116 F CA -1.384 56.778 58.000 0.269 0.000 0.931 116 F CB 1.328 40.408 39.000 0.133 0.000 1.260 116 F HN 0.242 nan 8.300 nan 0.000 0.465 117 F N 3.171 123.043 119.950 -0.130 0.000 2.467 117 F HA 0.323 4.851 4.527 0.001 0.000 0.362 117 F C 1.018 176.695 175.800 -0.205 0.000 1.090 117 F CA -0.005 57.559 58.000 -0.728 0.000 1.202 117 F CB 1.059 39.577 39.000 -0.804 0.000 1.113 117 F HN 0.731 nan 8.300 nan 0.000 0.541 118 K N 4.769 124.649 120.400 -0.867 0.000 2.161 118 K HA 0.535 4.857 4.320 0.003 0.000 0.205 118 K C -0.629 175.626 176.600 -0.575 0.000 1.035 118 K CA 1.029 57.053 56.287 -0.440 0.000 0.970 118 K CB 0.211 32.516 32.500 -0.325 0.000 0.866 118 K HN 0.654 nan 8.250 nan 0.000 0.461 119 A N -0.691 121.588 122.820 -0.903 0.000 2.610 119 A HA 0.542 4.864 4.320 0.003 0.000 0.291 119 A C -0.955 176.363 177.584 -0.443 0.000 1.086 119 A CA -0.367 51.354 52.037 -0.527 0.000 0.677 119 A CB 0.680 19.509 19.000 -0.285 0.000 1.278 119 A HN 0.277 nan 8.150 nan 0.000 0.414 120 T N -0.966 113.524 114.554 -0.107 0.000 2.944 120 T HA 0.660 5.012 4.350 0.003 0.000 0.284 120 T C -1.831 172.867 174.700 -0.004 0.000 1.010 120 T CA -1.431 60.677 62.100 0.013 0.000 1.025 120 T CB 1.401 70.328 68.868 0.099 0.000 1.079 120 T HN 0.352 nan 8.240 nan 0.000 0.516 121 P HA -0.138 nan 4.420 nan 0.000 0.216 121 P C 1.144 178.481 177.300 0.062 0.000 1.150 121 P CA 1.177 64.310 63.100 0.055 0.000 0.837 121 P CB -0.107 31.630 31.700 0.063 0.000 0.786 122 N N 0.146 118.878 118.700 0.052 0.000 2.515 122 N HA -0.102 4.640 4.740 0.003 0.000 0.185 122 N C 1.410 176.939 175.510 0.032 0.000 1.109 122 N CA 0.502 53.581 53.050 0.049 0.000 0.903 122 N CB -0.582 37.936 38.487 0.051 0.000 0.969 122 N HN 0.201 nan 8.380 nan 0.000 0.450 123 R N -0.625 119.883 120.500 0.014 0.000 2.334 123 R HA 0.264 4.606 4.340 0.003 0.000 0.216 123 R C -0.038 176.243 176.300 -0.032 0.000 0.905 123 R CA -0.189 55.899 56.100 -0.021 0.000 1.064 123 R CB 0.300 30.568 30.300 -0.053 0.000 1.046 123 R HN 0.147 nan 8.270 nan 0.000 0.508 124 C N 0.742 120.054 119.300 0.020 0.000 2.335 124 C HA 0.670 5.132 4.460 0.003 0.000 0.363 124 C C 0.471 175.478 174.990 0.029 0.000 1.198 124 C CA -0.777 58.283 59.018 0.069 0.000 2.279 124 C CB 1.514 29.397 27.740 0.237 0.000 2.334 124 C HN 0.230 nan 8.230 nan 0.000 0.559 125 V N -0.315 119.591 119.914 -0.013 0.000 3.181 125 V HA 1.053 5.175 4.120 0.003 0.000 0.308 125 V C -0.209 175.759 176.094 -0.211 0.000 1.214 125 V CA -0.099 62.147 62.300 -0.090 0.000 1.053 125 V CB 1.343 33.125 31.823 -0.069 0.000 1.069 125 V HN 1.099 nan 8.190 nan 0.000 0.441 126 G N -0.934 107.728 108.800 -0.231 0.000 3.108 126 G HA2 0.520 4.482 3.960 0.003 0.000 0.268 126 G HA3 0.520 4.482 3.960 0.003 0.000 0.268 126 G C -1.025 173.751 174.900 -0.206 0.000 1.361 126 G CA -0.972 43.956 45.100 -0.286 0.000 1.047 126 G HN 1.280 nan 8.290 nan 0.000 0.540 127 H N -0.702 118.199 119.070 -0.282 0.000 3.192 127 H HA 0.310 4.868 4.556 0.003 0.000 0.295 127 H C 1.527 176.494 175.328 -0.601 0.000 0.943 127 H CA 2.014 57.859 56.048 -0.339 0.000 1.416 127 H CB 0.156 29.778 29.762 -0.233 0.000 1.434 127 H HN 1.255 nan 8.280 nan 0.000 0.565 128 G N 3.397 111.491 108.800 -1.175 0.000 2.159 128 G HA2 -0.243 3.719 3.960 0.003 0.000 0.256 128 G HA3 -0.243 3.719 3.960 0.003 0.000 0.256 128 G C 0.064 174.573 174.900 -0.652 0.000 0.977 128 G CA 0.309 44.415 45.100 -1.655 0.000 0.652 128 G HN 0.661 nan 8.290 nan 0.000 0.531 129 E N -0.194 119.770 120.200 -0.393 0.000 2.232 129 E HA 0.706 5.058 4.350 0.003 0.000 0.264 129 E C 0.345 176.857 176.600 -0.146 0.000 0.973 129 E CA -0.387 55.894 56.400 -0.198 0.000 0.849 129 E CB 1.576 31.191 29.700 -0.142 0.000 1.198 129 E HN 0.613 nan 8.360 nan 0.000 0.407 130 A N 2.162 124.933 122.820 -0.080 0.000 2.328 130 A HA 0.399 4.721 4.320 0.003 0.000 0.284 130 A C 0.311 177.876 177.584 -0.031 0.000 1.160 130 A CA -0.530 51.478 52.037 -0.048 0.000 0.818 130 A CB -0.284 18.703 19.000 -0.021 0.000 1.087 130 A HN 0.617 nan 8.150 nan 0.000 0.504 131 I N -0.092 120.465 120.570 -0.021 0.000 3.021 131 I HA 0.713 4.885 4.170 0.003 0.000 0.303 131 I C 0.260 176.403 176.117 0.043 0.000 1.044 131 I CA -0.603 60.701 61.300 0.007 0.000 1.266 131 I CB 1.352 39.355 38.000 0.006 0.000 1.447 131 I HN 0.597 nan 8.210 nan 0.000 0.593 132 A N 3.599 126.482 122.820 0.105 0.000 2.413 132 A HA 0.762 5.084 4.320 0.003 0.000 0.307 132 A C -0.896 176.792 177.584 0.173 0.000 1.087 132 A CA -0.605 51.516 52.037 0.140 0.000 0.750 132 A CB 1.808 20.916 19.000 0.180 0.000 1.296 132 A HN 0.552 nan 8.150 nan 0.000 0.423 133 V N 2.382 122.328 119.914 0.054 0.000 2.448 133 V HA 0.339 4.461 4.120 0.003 0.000 0.295 133 V C 0.326 176.335 176.094 -0.142 0.000 1.025 133 V CA -0.680 61.603 62.300 -0.028 0.000 0.859 133 V CB 1.446 33.259 31.823 -0.017 0.000 0.988 133 V HN 0.966 nan 8.190 nan 0.000 0.431 134 R N 2.412 122.707 120.500 -0.342 0.000 2.640 134 R HA 0.014 4.356 4.340 0.003 0.000 0.270 134 R C 1.742 177.928 176.300 -0.191 0.000 1.024 134 R CA 0.637 56.506 56.100 -0.385 0.000 1.085 134 R CB 0.405 30.395 30.300 -0.517 0.000 0.963 134 R HN 0.967 nan 8.270 nan 0.000 0.426 135 S N 1.256 116.869 115.700 -0.145 0.000 2.402 135 S HA -0.198 4.274 4.470 0.003 0.000 0.233 135 S C 1.048 175.598 174.600 -0.083 0.000 1.030 135 S CA 1.722 59.869 58.200 -0.089 0.000 1.003 135 S CB -0.132 63.026 63.200 -0.071 0.000 0.813 135 S HN 0.809 nan 8.310 nan 0.000 0.477 136 D N 0.632 120.967 120.400 -0.107 0.000 2.424 136 D HA 0.285 4.927 4.640 0.003 0.000 0.220 136 D C 0.109 176.356 176.300 -0.088 0.000 1.150 136 D CA -0.226 53.720 54.000 -0.090 0.000 0.831 136 D CB -0.064 40.677 40.800 -0.098 0.000 0.981 136 D HN 0.315 nan 8.370 nan 0.000 0.500 137 S N -0.180 115.464 115.700 -0.094 0.000 2.489 137 S HA 0.330 4.802 4.470 0.003 0.000 0.291 137 S C 0.483 175.081 174.600 -0.003 0.000 1.151 137 S CA -0.447 57.715 58.200 -0.063 0.000 1.082 137 S CB 1.767 64.902 63.200 -0.108 0.000 1.019 137 S HN -0.062 nan 8.310 nan 0.000 0.492 138 E N 3.030 123.263 120.200 0.055 0.000 2.460 138 E HA 0.249 4.601 4.350 0.003 0.000 0.200 138 E C -1.048 175.680 176.600 0.214 0.000 1.011 138 E CA 0.146 56.605 56.400 0.098 0.000 0.912 138 E CB 0.382 30.131 29.700 0.082 0.000 0.953 138 E HN 0.650 nan 8.360 nan 0.000 0.494 139 W N 0.595 121.882 121.300 -0.022 0.000 2.320 139 W HA 0.349 5.011 4.660 0.004 0.000 0.287 139 W C -1.468 175.041 176.519 -0.017 0.000 1.041 139 W CA -0.659 56.678 57.345 -0.013 0.000 1.148 139 W CB 0.234 29.686 29.460 -0.013 0.000 1.046 139 W HN -0.368 nan 8.180 nan 0.000 0.295 140 T N 5.779 120.279 114.554 -0.090 0.000 2.771 140 T HA 0.639 4.991 4.350 0.003 0.000 0.281 140 T C -0.316 174.252 174.700 -0.221 0.000 0.982 140 T CA -0.334 61.650 62.100 -0.192 0.000 0.978 140 T CB 1.042 69.868 68.868 -0.069 0.000 0.930 140 T HN 0.211 nan 8.240 nan 0.000 0.447 141 L N 5.596 126.624 121.223 -0.326 0.000 2.346 141 L HA 0.531 4.873 4.340 0.003 0.000 0.274 141 L C -2.148 174.626 176.870 -0.160 0.000 1.007 141 L CA -2.620 52.066 54.840 -0.258 0.000 0.818 141 L CB 2.299 44.133 42.059 -0.375 0.000 1.284 141 L HN 0.349 nan 8.230 nan 0.000 0.424 142 P HA 0.159 nan 4.420 nan 0.000 0.278 142 P C -1.310 175.940 177.300 -0.083 0.000 1.238 142 P CA -0.385 62.675 63.100 -0.068 0.000 0.794 142 P CB 0.884 32.563 31.700 -0.035 0.000 0.955 143 E N 3.627 123.799 120.200 -0.046 0.000 2.255 143 E HA 0.261 4.614 4.350 0.003 0.000 0.245 143 E C -2.276 174.328 176.600 0.005 0.000 0.909 143 E CA -2.210 54.170 56.400 -0.032 0.000 0.747 143 E CB 1.333 31.023 29.700 -0.016 0.000 1.215 143 E HN 0.372 nan 8.360 nan 0.000 0.424 144 P HA 0.071 nan 4.420 nan 0.000 0.276 144 P C -0.759 176.564 177.300 0.038 0.000 1.253 144 P CA 0.154 63.271 63.100 0.029 0.000 0.766 144 P CB 0.906 32.624 31.700 0.030 0.000 0.845 145 E N 1.790 122.028 120.200 0.064 0.000 2.356 145 E HA 0.344 4.696 4.350 0.003 0.000 0.275 145 E C -0.922 175.737 176.600 0.099 0.000 0.904 145 E CA -1.260 55.195 56.400 0.091 0.000 0.757 145 E CB 1.850 31.610 29.700 0.100 0.000 1.232 145 E HN 0.233 nan 8.360 nan 0.000 0.442 146 L N 1.941 123.236 121.223 0.120 0.000 2.410 146 L HA 0.469 4.811 4.340 0.003 0.000 0.273 146 L C -0.826 176.106 176.870 0.103 0.000 1.152 146 L CA 0.384 55.294 54.840 0.116 0.000 0.855 146 L CB 0.526 42.654 42.059 0.116 0.000 1.129 146 L HN 0.682 nan 8.230 nan 0.000 0.463 147 A N 4.978 127.855 122.820 0.095 0.000 2.374 147 A HA 0.783 5.105 4.320 0.003 0.000 0.317 147 A C -1.054 176.528 177.584 -0.003 0.000 1.094 147 A CA -0.235 51.818 52.037 0.027 0.000 0.765 147 A CB 1.718 20.709 19.000 -0.015 0.000 1.268 147 A HN 0.997 nan 8.150 nan 0.000 0.438 148 V N -0.041 119.817 119.914 -0.094 0.000 2.555 148 V HA 0.790 4.912 4.120 0.003 0.000 0.302 148 V C -0.345 175.628 176.094 -0.202 0.000 1.038 148 V CA -0.800 61.366 62.300 -0.223 0.000 0.887 148 V CB 1.181 32.832 31.823 -0.287 0.000 0.991 148 V HN 0.636 nan 8.190 nan 0.000 0.434 149 V N 5.463 125.244 119.914 -0.222 0.000 2.432 149 V HA 0.476 4.598 4.120 0.003 0.000 0.275 149 V C -0.122 175.877 176.094 -0.158 0.000 1.043 149 V CA -0.304 61.895 62.300 -0.169 0.000 0.925 149 V CB 1.014 32.759 31.823 -0.130 0.000 0.985 149 V HN 0.698 nan 8.190 nan 0.000 0.466 150 L N 4.629 125.780 121.223 -0.121 0.000 2.342 150 L HA 0.594 4.936 4.340 0.003 0.000 0.271 150 L C -0.003 176.823 176.870 -0.072 0.000 1.008 150 L CA -0.528 54.250 54.840 -0.102 0.000 0.818 150 L CB 1.823 43.822 42.059 -0.100 0.000 1.296 150 L HN 0.866 nan 8.230 nan 0.000 0.427 151 D N -0.557 119.806 120.400 -0.062 0.000 2.466 151 D HA 0.169 4.811 4.640 0.003 0.000 0.262 151 D C 0.962 177.233 176.300 -0.047 0.000 1.177 151 D CA 0.039 54.012 54.000 -0.045 0.000 1.035 151 D CB 0.450 41.229 40.800 -0.034 0.000 1.105 151 D HN 0.435 nan 8.370 nan 0.000 0.551 152 S N -0.845 114.833 115.700 -0.037 0.000 2.469 152 S HA -0.168 4.304 4.470 0.003 0.000 0.238 152 S C 0.789 175.359 174.600 -0.049 0.000 0.998 152 S CA 0.776 58.953 58.200 -0.039 0.000 0.957 152 S CB -0.933 62.251 63.200 -0.027 0.000 0.764 152 S HN 0.573 nan 8.310 nan 0.000 0.514 153 N N 0.914 119.586 118.700 -0.048 0.000 2.280 153 N HA 0.372 5.114 4.740 0.003 0.000 0.192 153 N C 0.875 176.349 175.510 -0.061 0.000 1.109 153 N CA 0.251 53.270 53.050 -0.052 0.000 0.855 153 N CB 0.372 38.834 38.487 -0.041 0.000 0.974 153 N HN 0.540 nan 8.380 nan 0.000 0.482 154 G N 1.486 110.245 108.800 -0.069 0.000 2.160 154 G HA2 -0.328 3.634 3.960 0.003 0.000 0.244 154 G HA3 -0.328 3.634 3.960 0.003 0.000 0.244 154 G C -0.032 174.827 174.900 -0.068 0.000 1.022 154 G CA -0.099 44.955 45.100 -0.078 0.000 0.741 154 G HN 0.350 nan 8.290 nan 0.000 0.508 155 K N 0.031 120.395 120.400 -0.060 0.000 2.218 155 K HA 0.558 4.880 4.320 0.003 0.000 0.276 155 K C 0.499 177.053 176.600 -0.076 0.000 1.022 155 K CA -0.830 55.425 56.287 -0.053 0.000 0.946 155 K CB 0.335 32.813 32.500 -0.037 0.000 1.000 155 K HN 0.189 nan 8.250 nan 0.000 0.468 156 I N 6.349 126.865 120.570 -0.089 0.000 2.322 156 I HA -0.011 4.161 4.170 0.003 0.000 0.292 156 I C 0.888 176.926 176.117 -0.132 0.000 1.060 156 I CA -0.057 61.146 61.300 -0.162 0.000 1.309 156 I CB 0.710 38.569 38.000 -0.235 0.000 1.415 156 I HN 0.613 nan 8.210 nan 0.000 0.492 157 L N 6.476 127.618 121.223 -0.135 0.000 2.558 157 L HA 0.386 4.728 4.340 0.003 0.000 0.225 157 L C 1.007 177.818 176.870 -0.100 0.000 1.128 157 L CA -0.014 54.779 54.840 -0.077 0.000 0.868 157 L CB -0.430 41.595 42.059 -0.058 0.000 1.006 157 L HN 0.829 nan 8.230 nan 0.000 0.454 158 G N -1.644 107.021 108.800 -0.225 0.000 2.337 158 G HA2 0.228 4.190 3.960 0.003 0.000 0.298 158 G HA3 0.228 4.190 3.960 0.003 0.000 0.298 158 G C -2.046 172.629 174.900 -0.375 0.000 1.335 158 G CA -0.793 44.188 45.100 -0.198 0.000 0.875 158 G HN -0.181 nan 8.290 nan 0.000 0.579 159 Y N -1.035 119.252 120.300 -0.021 0.000 2.570 159 Y HA 0.858 5.410 4.550 0.004 0.000 0.345 159 Y C 0.644 176.550 175.900 0.011 0.000 1.014 159 Y CA -0.357 57.734 58.100 -0.015 0.000 1.063 159 Y CB 2.887 41.334 38.460 -0.022 0.000 1.272 159 Y HN 0.808 nan 8.280 nan 0.000 0.477 160 T N 1.093 115.760 114.554 0.189 0.000 2.749 160 T HA 0.537 4.889 4.350 0.003 0.000 0.310 160 T C -1.646 173.142 174.700 0.146 0.000 1.496 160 T CA -0.626 61.571 62.100 0.161 0.000 1.006 160 T CB 0.832 69.814 68.868 0.190 0.000 1.457 160 T HN 0.477 nan 8.240 nan 0.000 0.497 161 I N 2.794 123.452 120.570 0.147 0.000 2.395 161 I HA 0.494 4.666 4.170 0.003 0.000 0.289 161 I C 0.166 176.379 176.117 0.161 0.000 1.023 161 I CA -0.304 61.074 61.300 0.129 0.000 1.350 161 I CB 1.286 39.353 38.000 0.111 0.000 1.409 161 I HN 0.552 nan 8.210 nan 0.000 0.507 162 M N 5.745 125.421 119.600 0.126 0.000 2.530 162 M HA 0.384 4.866 4.480 0.003 0.000 0.307 162 M C -1.562 174.792 176.300 0.091 0.000 1.161 162 M CA -0.583 54.795 55.300 0.130 0.000 0.903 162 M CB 1.994 34.638 32.600 0.074 0.000 1.711 162 M HN 0.408 nan 8.290 nan 0.000 0.451 163 D N 2.679 123.130 120.400 0.085 0.000 2.454 163 D HA 0.161 4.803 4.640 0.003 0.000 0.225 163 D C -1.177 175.143 176.300 0.033 0.000 1.081 163 D CA -0.125 53.905 54.000 0.050 0.000 0.864 163 D CB 0.854 41.677 40.800 0.039 0.000 1.040 163 D HN 0.579 nan 8.370 nan 0.000 0.517 164 D N 3.930 124.351 120.400 0.036 0.000 2.600 164 D HA 0.021 4.663 4.640 0.003 0.000 0.226 164 D C -0.343 175.962 176.300 0.008 0.000 1.119 164 D CA -0.360 53.664 54.000 0.041 0.000 1.051 164 D CB -0.087 40.776 40.800 0.105 0.000 1.106 164 D HN 0.042 nan 8.370 nan 0.000 0.491 165 V N 2.480 122.385 119.914 -0.015 0.000 2.493 165 V HA 0.131 4.253 4.120 0.003 0.000 0.292 165 V C 0.468 176.568 176.094 0.011 0.000 1.016 165 V CA 0.090 62.386 62.300 -0.007 0.000 1.097 165 V CB 0.535 32.364 31.823 0.011 0.000 0.947 165 V HN 0.456 nan 8.190 nan 0.000 0.479 166 S N 3.453 119.140 115.700 -0.021 0.000 2.557 166 S HA 0.664 5.136 4.470 0.003 0.000 0.291 166 S C 0.150 174.686 174.600 -0.107 0.000 1.116 166 S CA -0.408 57.767 58.200 -0.041 0.000 0.992 166 S CB 1.868 64.999 63.200 -0.115 0.000 1.028 166 S HN 1.032 nan 8.310 nan 0.000 0.484 167 A N 3.241 126.029 122.820 -0.053 0.000 2.990 167 A HA 0.226 4.548 4.320 0.003 0.000 0.282 167 A C 1.527 179.003 177.584 -0.179 0.000 1.688 167 A CA -0.442 51.521 52.037 -0.123 0.000 1.391 167 A CB -0.310 18.631 19.000 -0.097 0.000 1.112 167 A HN 0.682 nan 8.150 nan 0.000 0.588 168 R N 1.410 121.677 120.500 -0.389 0.000 2.170 168 R HA -0.187 4.155 4.340 0.003 0.000 0.242 168 R C 1.298 177.483 176.300 -0.192 0.000 1.145 168 R CA 1.779 57.572 56.100 -0.512 0.000 0.984 168 R CB -0.308 29.222 30.300 -1.284 0.000 0.869 168 R HN 0.905 nan 8.270 nan 0.000 0.455 169 D N 0.227 120.634 120.400 0.012 0.000 2.149 169 D HA -0.138 4.504 4.640 0.003 0.000 0.201 169 D C 2.033 178.425 176.300 0.154 0.000 0.972 169 D CA 0.702 54.868 54.000 0.277 0.000 0.835 169 D CB -0.587 40.413 40.800 0.334 0.000 0.966 169 D HN 0.217 nan 8.370 nan 0.000 0.476 170 L N 0.510 121.775 121.223 0.071 0.000 2.141 170 L HA -0.089 4.253 4.340 0.003 0.000 0.209 170 L C 2.778 179.758 176.870 0.184 0.000 1.094 170 L CA 1.256 56.141 54.840 0.074 0.000 0.763 170 L CB -0.492 41.552 42.059 -0.025 0.000 0.908 170 L HN 0.143 nan 8.230 nan 0.000 0.437 171 E N 0.819 121.088 120.200 0.116 0.000 2.046 171 E HA -0.188 4.164 4.350 0.003 0.000 0.190 171 E C 2.211 178.903 176.600 0.155 0.000 0.982 171 E CA 1.073 57.547 56.400 0.124 0.000 0.800 171 E CB 0.037 29.764 29.700 0.045 0.000 0.756 171 E HN 0.387 nan 8.360 nan 0.000 0.449 172 A N 1.107 124.021 122.820 0.157 0.000 2.067 172 A HA -0.183 4.139 4.320 0.003 0.000 0.219 172 A C 1.981 179.661 177.584 0.160 0.000 1.158 172 A CA 1.379 53.521 52.037 0.175 0.000 0.661 172 A CB -0.480 18.652 19.000 0.221 0.000 0.801 172 A HN 0.449 nan 8.150 nan 0.000 0.452 173 E N -0.746 119.563 120.200 0.182 0.000 2.150 173 E HA -0.132 4.220 4.350 0.003 0.000 0.193 173 E C -0.194 176.491 176.600 0.142 0.000 0.985 173 E CA 0.706 57.218 56.400 0.187 0.000 0.814 173 E CB 0.097 29.947 29.700 0.250 0.000 0.752 173 E HN 0.505 nan 8.360 nan 0.000 0.466 174 N N -1.809 116.952 118.700 0.102 0.000 2.864 174 N HA 0.030 4.772 4.740 0.003 0.000 0.247 174 N C -2.603 172.839 175.510 -0.113 0.000 1.071 174 N CA -0.901 52.072 53.050 -0.127 0.000 1.056 174 N CB 1.738 39.901 38.487 -0.540 0.000 1.661 174 N HN -0.239 nan 8.380 nan 0.000 0.570 175 P HA -0.006 nan 4.420 nan 0.000 0.223 175 P C 1.364 178.610 177.300 -0.089 0.000 1.151 175 P CA 0.650 63.717 63.100 -0.056 0.000 0.787 175 P CB 0.547 32.195 31.700 -0.086 0.000 0.788 176 L N -2.130 118.976 121.223 -0.195 0.000 2.549 176 L HA -0.083 4.259 4.340 0.003 0.000 0.229 176 L C 1.644 178.475 176.870 -0.065 0.000 1.158 176 L CA 0.837 55.577 54.840 -0.167 0.000 0.842 176 L CB -0.874 41.047 42.059 -0.231 0.000 0.952 176 L HN -0.045 nan 8.230 nan 0.000 0.452 177 Y N -1.554 118.750 120.300 0.006 0.000 2.457 177 Y HA 0.038 4.589 4.550 0.003 0.000 0.263 177 Y C 1.767 177.664 175.900 -0.005 0.000 1.164 177 Y CA -0.748 57.355 58.100 0.005 0.000 1.274 177 Y CB -0.274 38.191 38.460 0.008 0.000 1.097 177 Y HN 0.034 nan 8.280 nan 0.000 0.523 178 L N 1.482 122.768 121.223 0.104 0.000 2.021 178 L HA -0.160 4.182 4.340 0.003 0.000 0.215 178 L C -0.734 176.143 176.870 0.012 0.000 1.074 178 L CA 2.139 56.987 54.840 0.014 0.000 0.760 178 L CB -1.344 40.682 42.059 -0.055 0.000 0.889 178 L HN 0.028 nan 8.230 nan 0.000 0.433 179 P HA -0.204 nan 4.420 nan 0.000 0.214 179 P C 1.460 178.821 177.300 0.102 0.000 1.163 179 P CA 1.552 64.703 63.100 0.084 0.000 0.883 179 P CB -0.093 31.665 31.700 0.097 0.000 0.788 180 Q N -0.391 119.472 119.800 0.106 0.000 2.135 180 Q HA -0.152 4.190 4.340 0.003 0.000 0.204 180 Q C 2.281 178.340 176.000 0.099 0.000 0.981 180 Q CA 1.977 57.833 55.803 0.088 0.000 0.856 180 Q CB -0.664 28.092 28.738 0.030 0.000 0.902 180 Q HN 0.318 nan 8.270 nan 0.000 0.425 181 S N -0.133 115.616 115.700 0.081 0.000 2.453 181 S HA -0.033 4.439 4.470 0.003 0.000 0.231 181 S C 1.670 176.358 174.600 0.147 0.000 1.005 181 S CA 0.592 58.833 58.200 0.068 0.000 0.949 181 S CB 0.224 63.435 63.200 0.019 0.000 0.774 181 S HN 0.127 nan 8.310 nan 0.000 0.510 182 K N 0.205 120.672 120.400 0.111 0.000 2.365 182 K HA 0.423 4.745 4.320 0.003 0.000 0.195 182 K C 0.054 176.654 176.600 -0.000 0.000 1.079 182 K CA 0.264 56.579 56.287 0.047 0.000 0.979 182 K CB 0.525 32.989 32.500 -0.060 0.000 0.929 182 K HN 0.441 nan 8.250 nan 0.000 0.523 183 I N 2.087 122.712 120.570 0.093 0.000 2.411 183 I HA 0.269 4.441 4.170 0.003 0.000 0.284 183 I C -1.088 175.103 176.117 0.122 0.000 1.012 183 I CA -1.105 60.202 61.300 0.011 0.000 1.119 183 I CB 1.005 39.064 38.000 0.098 0.000 1.261 183 I HN 0.021 nan 8.210 nan 0.000 0.448 184 Y N 3.879 124.185 120.300 0.011 0.000 2.774 184 Y HA 0.680 5.232 4.550 0.004 0.000 0.346 184 Y C -0.657 175.247 175.900 0.007 0.000 1.222 184 Y CA -1.733 56.371 58.100 0.008 0.000 1.088 184 Y CB 0.422 38.880 38.460 -0.003 0.000 1.354 184 Y HN 0.497 nan 8.280 nan 0.000 0.455 185 A N 1.277 124.204 122.820 0.179 0.000 2.545 185 A HA 0.429 4.751 4.320 0.003 0.000 0.253 185 A C 1.470 179.102 177.584 0.078 0.000 1.074 185 A CA 1.157 53.247 52.037 0.088 0.000 0.760 185 A CB -1.418 17.642 19.000 0.100 0.000 1.005 185 A HN 2.441 nan 8.150 nan 0.000 0.506 186 G N 0.772 109.552 108.800 -0.033 0.000 2.148 186 G HA2 -0.345 3.617 3.960 0.003 0.000 0.254 186 G HA3 -0.345 3.617 3.960 0.003 0.000 0.254 186 G C 1.165 175.978 174.900 -0.146 0.000 0.981 186 G CA 0.844 45.923 45.100 -0.034 0.000 0.670 186 G HN 2.276 nan 8.290 nan 0.000 0.528 187 C N -1.181 117.818 119.300 -0.501 0.000 2.485 187 C HA 0.585 5.047 4.460 0.003 0.000 0.283 187 C C 1.309 176.106 174.990 -0.321 0.000 1.478 187 C CA -0.443 58.090 59.018 -0.808 0.000 1.741 187 C CB -1.694 25.226 27.740 -1.368 0.000 1.675 187 C HN 1.352 nan 8.230 nan 0.000 0.573 188 C N 1.306 120.504 119.300 -0.170 0.000 2.871 188 C HA 0.740 5.202 4.460 0.003 0.000 0.378 188 C C -0.275 174.733 174.990 0.030 0.000 1.052 188 C CA 0.476 59.459 59.018 -0.059 0.000 1.250 188 C CB 0.493 28.191 27.740 -0.071 0.000 1.689 188 C HN 0.908 nan 8.230 nan 0.000 0.506 189 A N 4.691 127.554 122.820 0.071 0.000 2.401 189 A HA 1.034 5.356 4.320 0.003 0.000 0.310 189 A C -1.050 176.654 177.584 0.200 0.000 1.075 189 A CA -0.443 51.639 52.037 0.075 0.000 0.746 189 A CB 1.130 20.129 19.000 -0.002 0.000 1.277 189 A HN 1.850 nan 8.150 nan 0.000 0.425 190 F N -0.621 119.323 119.950 -0.010 0.000 2.693 190 F HA 0.861 5.388 4.527 0.001 0.000 0.309 190 F C 0.130 175.945 175.800 0.025 0.000 1.129 190 F CA -0.067 57.937 58.000 0.006 0.000 0.948 190 F CB 0.986 39.982 39.000 -0.007 0.000 1.315 190 F HN 1.885 nan 8.300 nan 0.000 0.447 191 G N 1.263 110.149 108.800 0.143 0.000 2.280 191 G HA2 0.125 4.087 3.960 0.003 0.000 0.277 191 G HA3 0.125 4.087 3.960 0.003 0.000 0.277 191 G C -2.984 171.950 174.900 0.056 0.000 1.288 191 G CA -0.286 44.834 45.100 0.034 0.000 1.075 191 G HN 0.633 nan 8.290 nan 0.000 0.480 192 P HA 0.210 nan 4.420 nan 0.000 0.241 192 P C 0.765 178.083 177.300 0.029 0.000 1.191 192 P CA 1.640 64.684 63.100 -0.093 0.000 0.771 192 P CB 0.103 31.552 31.700 -0.418 0.000 0.929 193 V N -3.525 116.436 119.914 0.078 0.000 3.126 193 V HA 0.595 4.717 4.120 0.003 0.000 0.314 193 V C -0.516 175.659 176.094 0.135 0.000 1.138 193 V CA -1.592 60.787 62.300 0.132 0.000 1.034 193 V CB 2.330 34.226 31.823 0.122 0.000 1.075 193 V HN -0.290 nan 8.190 nan 0.000 0.442 194 I N 2.458 123.102 120.570 0.122 0.000 2.362 194 I HA 0.564 4.736 4.170 0.003 0.000 0.289 194 I C -0.150 176.001 176.117 0.057 0.000 0.994 194 I CA -0.952 60.408 61.300 0.099 0.000 1.158 194 I CB 1.878 39.926 38.000 0.079 0.000 1.315 194 I HN 0.774 nan 8.210 nan 0.000 0.451 195 V N 2.732 122.691 119.914 0.076 0.000 2.617 195 V HA 0.611 4.733 4.120 0.003 0.000 0.298 195 V C 0.444 176.564 176.094 0.045 0.000 1.048 195 V CA -0.409 61.918 62.300 0.044 0.000 0.964 195 V CB 1.305 33.163 31.823 0.059 0.000 1.004 195 V HN 0.804 nan 8.190 nan 0.000 0.466 196 T N 1.309 115.829 114.554 -0.056 0.000 2.860 196 T HA 0.181 4.533 4.350 0.003 0.000 0.299 196 T C 1.288 176.048 174.700 0.099 0.000 1.045 196 T CA 0.460 62.512 62.100 -0.080 0.000 1.071 196 T CB 1.099 69.715 68.868 -0.420 0.000 0.985 196 T HN 0.974 nan 8.240 nan 0.000 0.537 197 S N 0.993 116.784 115.700 0.152 0.000 2.387 197 S HA -0.182 4.290 4.470 0.003 0.000 0.230 197 S C 1.659 176.386 174.600 0.211 0.000 1.035 197 S CA 1.837 60.193 58.200 0.260 0.000 1.014 197 S CB -0.886 62.421 63.200 0.179 0.000 0.836 197 S HN 0.938 nan 8.310 nan 0.000 0.466 198 D N 0.456 120.961 120.400 0.175 0.000 2.348 198 D HA -0.059 4.583 4.640 0.003 0.000 0.216 198 D C 1.418 177.768 176.300 0.083 0.000 0.970 198 D CA 0.508 54.588 54.000 0.134 0.000 0.889 198 D CB -0.583 40.318 40.800 0.169 0.000 0.912 198 D HN 0.395 nan 8.370 nan 0.000 0.524 199 E N -0.133 120.107 120.200 0.065 0.000 2.478 199 E HA 0.092 4.444 4.350 0.003 0.000 0.198 199 E C 0.334 176.922 176.600 -0.019 0.000 1.046 199 E CA 0.243 56.657 56.400 0.023 0.000 0.870 199 E CB 0.593 30.301 29.700 0.013 0.000 0.818 199 E HN 0.469 nan 8.360 nan 0.000 0.527 200 I N 0.976 121.520 120.570 -0.044 0.000 2.521 200 I HA 0.094 4.266 4.170 0.003 0.000 0.277 200 I C 0.939 176.997 176.117 -0.097 0.000 1.054 200 I CA -0.295 60.916 61.300 -0.148 0.000 1.117 200 I CB 1.494 39.240 38.000 -0.424 0.000 1.217 200 I HN -0.259 nan 8.210 nan 0.000 0.469 201 K N 2.444 122.812 120.400 -0.054 0.000 2.057 201 K HA -0.091 4.231 4.320 0.003 0.000 0.207 201 K C 0.695 177.284 176.600 -0.018 0.000 1.049 201 K CA 1.204 57.481 56.287 -0.017 0.000 0.931 201 K CB 0.028 32.526 32.500 -0.003 0.000 0.714 201 K HN 0.387 nan 8.250 nan 0.000 0.440 202 N N -0.785 117.885 118.700 -0.049 0.000 2.558 202 N HA 0.121 4.863 4.740 0.003 0.000 0.285 202 N C -2.460 172.983 175.510 -0.111 0.000 1.112 202 N CA -1.996 51.038 53.050 -0.026 0.000 0.857 202 N CB 1.582 40.088 38.487 0.032 0.000 1.376 202 N HN -0.243 nan 8.380 nan 0.000 0.526 203 P HA -0.115 nan 4.420 nan 0.000 0.219 203 P C 0.268 177.319 177.300 -0.416 0.000 1.146 203 P CA 1.252 64.090 63.100 -0.437 0.000 0.808 203 P CB 0.030 31.415 31.700 -0.525 0.000 0.779 204 Y N -0.716 119.573 120.300 -0.017 0.000 2.547 204 Y HA 0.292 4.844 4.550 0.004 0.000 0.325 204 Y C 1.223 177.128 175.900 0.009 0.000 1.165 204 Y CA 0.026 58.128 58.100 0.003 0.000 1.300 204 Y CB -0.040 38.421 38.460 0.001 0.000 1.126 204 Y HN -0.107 nan 8.280 nan 0.000 0.513 205 S N 1.138 116.874 115.700 0.060 0.000 2.539 205 S HA 0.486 4.958 4.470 0.003 0.000 0.185 205 S C -1.047 173.560 174.600 0.011 0.000 1.181 205 S CA -0.375 57.855 58.200 0.049 0.000 1.216 205 S CB -0.611 62.615 63.200 0.045 0.000 1.476 205 S HN 0.259 nan 8.310 nan 0.000 0.395 206 L N 0.769 122.001 121.223 0.014 0.000 2.409 206 L HA 0.659 5.001 4.340 0.003 0.000 0.262 206 L C -0.973 175.915 176.870 0.030 0.000 0.992 206 L CA -1.048 53.791 54.840 -0.000 0.000 0.817 206 L CB 1.871 43.905 42.059 -0.042 0.000 1.350 206 L HN 0.145 nan 8.230 nan 0.000 0.411 207 D N 2.673 123.088 120.400 0.024 0.000 2.249 207 D HA 0.535 5.177 4.640 0.003 0.000 0.246 207 D C -0.511 175.809 176.300 0.034 0.000 1.114 207 D CA 0.047 54.067 54.000 0.033 0.000 0.854 207 D CB 2.223 43.037 40.800 0.025 0.000 1.132 207 D HN 0.262 nan 8.370 nan 0.000 0.461 208 I N 1.463 122.057 120.570 0.040 0.000 2.404 208 I HA 0.252 4.424 4.170 0.003 0.000 0.293 208 I C -0.013 176.126 176.117 0.037 0.000 0.992 208 I CA -0.380 60.944 61.300 0.040 0.000 1.149 208 I CB 1.884 39.908 38.000 0.041 0.000 1.315 208 I HN 0.035 nan 8.210 nan 0.000 0.446 209 T N 6.748 121.330 114.554 0.045 0.000 2.937 209 T HA 0.415 4.767 4.350 0.003 0.000 0.297 209 T C -0.802 173.944 174.700 0.076 0.000 0.991 209 T CA -0.392 61.739 62.100 0.052 0.000 0.990 209 T CB 1.579 70.470 68.868 0.039 0.000 0.991 209 T HN 0.261 nan 8.240 nan 0.000 0.440 210 L N 3.643 124.935 121.223 0.115 0.000 2.295 210 L HA 0.697 5.039 4.340 0.003 0.000 0.285 210 L C -0.691 176.299 176.870 0.200 0.000 1.035 210 L CA -0.113 54.824 54.840 0.160 0.000 0.806 210 L CB 0.701 42.875 42.059 0.191 0.000 1.214 210 L HN 0.481 nan 8.230 nan 0.000 0.426 211 K N 5.994 126.496 120.400 0.171 0.000 2.378 211 K HA 0.620 4.942 4.320 0.003 0.000 0.252 211 K C -1.305 175.415 176.600 0.201 0.000 0.931 211 K CA -0.520 55.874 56.287 0.179 0.000 0.794 211 K CB 2.207 34.771 32.500 0.106 0.000 1.181 211 K HN 0.541 nan 8.250 nan 0.000 0.425 212 I N 2.230 122.959 120.570 0.264 0.000 2.441 212 I HA 0.359 4.531 4.170 0.003 0.000 0.295 212 I C -0.659 175.596 176.117 0.230 0.000 0.994 212 I CA -1.266 60.179 61.300 0.243 0.000 1.144 212 I CB 1.916 40.106 38.000 0.316 0.000 1.314 212 I HN 0.157 nan 8.210 nan 0.000 0.445 213 V N 6.311 126.318 119.914 0.154 0.000 2.407 213 V HA 0.437 4.559 4.120 0.003 0.000 0.291 213 V C -0.201 175.928 176.094 0.058 0.000 1.018 213 V CA -0.630 61.737 62.300 0.112 0.000 0.842 213 V CB 1.714 33.582 31.823 0.075 0.000 0.996 213 V HN 0.664 nan 8.190 nan 0.000 0.426 214 R N 3.589 124.108 120.500 0.032 0.000 2.310 214 R HA 0.392 4.734 4.340 0.003 0.000 0.324 214 R C 0.122 176.398 176.300 -0.041 0.000 0.955 214 R CA -0.345 55.713 56.100 -0.070 0.000 0.830 214 R CB 0.645 30.786 30.300 -0.265 0.000 1.154 214 R HN 0.812 nan 8.270 nan 0.000 0.458 215 E N 3.093 123.270 120.200 -0.038 0.000 2.199 215 E HA -0.292 4.060 4.350 0.003 0.000 0.208 215 E C 0.527 177.124 176.600 -0.005 0.000 1.310 215 E CA 0.922 57.308 56.400 -0.023 0.000 0.709 215 E CB -1.019 28.662 29.700 -0.032 0.000 1.127 215 E HN 1.188 nan 8.360 nan 0.000 0.354 216 G N 0.660 109.463 108.800 0.006 0.000 2.267 216 G HA2 -0.409 3.553 3.960 0.003 0.000 0.257 216 G HA3 -0.409 3.553 3.960 0.003 0.000 0.257 216 G C 0.368 175.286 174.900 0.029 0.000 0.998 216 G CA 0.477 45.586 45.100 0.014 0.000 0.620 216 G HN 0.423 nan 8.290 nan 0.000 0.529 217 R N 0.870 121.393 120.500 0.039 0.000 2.298 217 R HA 0.457 4.799 4.340 0.003 0.000 0.310 217 R C 0.207 176.576 176.300 0.114 0.000 1.068 217 R CA -0.413 55.729 56.100 0.069 0.000 0.957 217 R CB 0.711 31.055 30.300 0.073 0.000 1.003 217 R HN 0.082 nan 8.270 nan 0.000 0.454 218 V N 7.923 127.901 119.914 0.105 0.000 2.382 218 V HA -0.070 4.052 4.120 0.003 0.000 0.250 218 V C 1.038 177.246 176.094 0.190 0.000 1.069 218 V CA 0.561 62.935 62.300 0.123 0.000 1.130 218 V CB -0.608 31.249 31.823 0.058 0.000 1.165 218 V HN 0.812 nan 8.190 nan 0.000 0.483 219 F N 4.889 124.884 119.950 0.075 0.000 2.456 219 F HA 0.194 4.723 4.527 0.003 0.000 0.298 219 F C 0.626 176.535 175.800 0.182 0.000 1.104 219 F CA 0.433 58.496 58.000 0.104 0.000 1.435 219 F CB 0.394 39.458 39.000 0.106 0.000 1.078 219 F HN 0.421 nan 8.300 nan 0.000 0.546 220 F N 0.515 120.468 119.950 0.006 0.000 2.672 220 F HA 0.362 4.891 4.527 0.003 0.000 0.311 220 F C -1.196 174.599 175.800 -0.008 0.000 1.113 220 F CA -0.775 57.177 58.000 -0.081 0.000 0.996 220 F CB 1.103 40.045 39.000 -0.096 0.000 1.286 220 F HN -0.151 nan 8.300 nan 0.000 0.441 221 E N 3.414 123.130 120.200 -0.808 0.000 2.356 221 E HA 0.781 5.133 4.350 0.003 0.000 0.275 221 E C -1.347 174.777 176.600 -0.794 0.000 0.904 221 E CA -0.949 55.155 56.400 -0.494 0.000 0.757 221 E CB 2.507 32.065 29.700 -0.236 0.000 1.232 221 E HN 1.082 nan 8.360 nan 0.000 0.442 222 G N 0.904 109.543 108.800 -0.269 0.000 2.579 222 G HA2 0.486 4.448 3.960 0.003 0.000 0.292 222 G HA3 0.486 4.448 3.960 0.003 0.000 0.292 222 G C -1.610 173.301 174.900 0.017 0.000 1.484 222 G CA -0.150 44.875 45.100 -0.124 0.000 0.813 222 G HN 0.440 nan 8.290 nan 0.000 0.515 223 S N -1.467 114.237 115.700 0.007 0.000 2.607 223 S HA 0.882 5.354 4.470 0.003 0.000 0.273 223 S C -1.602 173.005 174.600 0.011 0.000 1.148 223 S CA -0.183 58.026 58.200 0.016 0.000 0.833 223 S CB 2.028 65.231 63.200 0.004 0.000 1.130 223 S HN 1.965 nan 8.310 nan 0.000 0.470 224 V N 2.777 122.700 119.914 0.014 0.000 3.236 224 V HA 0.522 4.644 4.120 0.003 0.000 0.287 224 V C -1.756 174.372 176.094 0.056 0.000 1.491 224 V CA -0.763 61.550 62.300 0.022 0.000 1.037 224 V CB 2.269 34.079 31.823 -0.021 0.000 1.160 224 V HN 0.951 nan 8.190 nan 0.000 0.453 225 N N 1.575 120.331 118.700 0.094 0.000 2.405 225 N HA 0.296 5.038 4.740 0.003 0.000 0.299 225 N C 0.980 176.614 175.510 0.207 0.000 1.075 225 N CA 0.395 53.516 53.050 0.118 0.000 0.884 225 N CB 2.295 40.836 38.487 0.090 0.000 1.194 225 N HN 0.929 nan 8.380 nan 0.000 0.491 226 T N -0.087 114.589 114.554 0.203 0.000 2.977 226 T HA -0.169 4.183 4.350 0.003 0.000 0.271 226 T C 1.194 176.043 174.700 0.249 0.000 1.105 226 T CA 1.039 63.298 62.100 0.265 0.000 1.116 226 T CB -0.462 68.496 68.868 0.151 0.000 0.878 226 T HN 0.679 nan 8.240 nan 0.000 0.509 227 N N 1.565 120.382 118.700 0.195 0.000 2.585 227 N HA -0.081 4.661 4.740 0.003 0.000 0.188 227 N C 1.053 176.638 175.510 0.126 0.000 1.102 227 N CA 0.629 53.770 53.050 0.153 0.000 0.920 227 N CB -0.423 38.129 38.487 0.108 0.000 0.963 227 N HN 0.457 nan 8.380 nan 0.000 0.447 228 K N -0.591 119.921 120.400 0.187 0.000 2.437 228 K HA 0.228 4.550 4.320 0.003 0.000 0.205 228 K C -0.060 176.618 176.600 0.131 0.000 1.026 228 K CA -0.249 56.159 56.287 0.202 0.000 1.153 228 K CB 0.287 32.948 32.500 0.268 0.000 0.863 228 K HN 0.234 nan 8.250 nan 0.000 0.502 229 M N 1.614 121.152 119.600 -0.103 0.000 2.105 229 M HA 0.134 4.616 4.480 0.003 0.000 0.350 229 M C 0.633 176.797 176.300 -0.227 0.000 1.308 229 M CA -0.230 54.757 55.300 -0.523 0.000 1.108 229 M CB 0.557 32.901 32.600 -0.426 0.000 1.622 229 M HN 0.029 nan 8.290 nan 0.000 0.468 230 R N 2.396 122.786 120.500 -0.183 0.000 2.052 230 R HA 0.028 4.370 4.340 0.003 0.000 0.226 230 R C 0.505 176.727 176.300 -0.130 0.000 1.145 230 R CA 1.006 57.041 56.100 -0.107 0.000 0.952 230 R CB -0.530 29.732 30.300 -0.062 0.000 0.847 230 R HN 0.521 nan 8.270 nan 0.000 0.431 231 R N 3.473 123.908 120.500 -0.110 0.000 2.291 231 R HA 0.019 4.361 4.340 0.003 0.000 0.333 231 R C -0.453 175.834 176.300 -0.023 0.000 1.082 231 R CA 0.132 56.190 56.100 -0.070 0.000 0.948 231 R CB 0.073 30.350 30.300 -0.038 0.000 1.009 231 R HN 0.137 nan 8.270 nan 0.000 0.460 232 K N 3.556 123.944 120.400 -0.020 0.000 2.258 232 K HA 0.069 4.391 4.320 0.003 0.000 0.264 232 K C 0.651 177.337 176.600 0.143 0.000 1.007 232 K CA -0.382 55.941 56.287 0.059 0.000 0.941 232 K CB 0.682 33.153 32.500 -0.048 0.000 0.966 232 K HN 0.431 nan 8.250 nan 0.000 0.480 233 I N 1.296 122.025 120.570 0.265 0.000 2.179 233 I HA -0.270 3.902 4.170 0.003 0.000 0.242 233 I C 2.116 178.291 176.117 0.096 0.000 1.088 233 I CA 1.285 62.678 61.300 0.154 0.000 1.357 233 I CB -0.257 37.819 38.000 0.127 0.000 1.051 233 I HN 0.714 nan 8.210 nan 0.000 0.409 234 E N 0.569 120.832 120.200 0.105 0.000 2.147 234 E HA -0.315 4.037 4.350 0.003 0.000 0.199 234 E C 1.957 178.586 176.600 0.049 0.000 1.005 234 E CA 1.426 57.861 56.400 0.057 0.000 0.810 234 E CB -0.421 29.312 29.700 0.055 0.000 0.736 234 E HN 0.600 nan 8.360 nan 0.000 0.460 235 E N 0.573 120.818 120.200 0.074 0.000 2.107 235 E HA -0.157 4.195 4.350 0.003 0.000 0.191 235 E C 2.050 178.757 176.600 0.178 0.000 0.982 235 E CA 0.593 57.066 56.400 0.121 0.000 0.809 235 E CB 0.156 29.923 29.700 0.111 0.000 0.756 235 E HN 0.333 nan 8.360 nan 0.000 0.459 236 Q N 0.240 120.105 119.800 0.107 0.000 2.050 236 Q HA -0.158 4.184 4.340 0.003 0.000 0.202 236 Q C 2.374 178.404 176.000 0.050 0.000 0.980 236 Q CA 1.332 57.185 55.803 0.083 0.000 0.840 236 Q CB -0.133 28.634 28.738 0.048 0.000 0.898 236 Q HN 0.393 nan 8.270 nan 0.000 0.424 237 I N 0.911 121.488 120.570 0.013 0.000 2.226 237 I HA -0.309 3.863 4.170 0.003 0.000 0.245 237 I C 2.769 178.851 176.117 -0.059 0.000 1.100 237 I CA 1.257 62.532 61.300 -0.042 0.000 1.374 237 I CB -0.435 37.537 38.000 -0.047 0.000 1.057 237 I HN 0.342 nan 8.210 nan 0.000 0.413 238 Q N 0.579 120.356 119.800 -0.039 0.000 2.061 238 Q HA -0.248 4.094 4.340 0.003 0.000 0.204 238 Q C 2.283 178.168 176.000 -0.192 0.000 0.984 238 Q CA 2.059 57.789 55.803 -0.121 0.000 0.846 238 Q CB -0.164 28.490 28.738 -0.139 0.000 0.902 238 Q HN 0.512 nan 8.270 nan 0.000 0.421 239 Y N 0.042 120.295 120.300 -0.077 0.000 2.314 239 Y HA -0.192 4.360 4.550 0.003 0.000 0.293 239 Y C 2.084 177.901 175.900 -0.137 0.000 1.129 239 Y CA 0.819 58.870 58.100 -0.082 0.000 1.201 239 Y CB -0.065 38.365 38.460 -0.049 0.000 0.999 239 Y HN 0.225 nan 8.280 nan 0.000 0.541 240 L N 1.010 122.202 121.223 -0.052 0.000 1.994 240 L HA -0.180 4.162 4.340 0.003 0.000 0.208 240 L C 2.092 178.770 176.870 -0.320 0.000 1.071 240 L CA 1.936 56.617 54.840 -0.265 0.000 0.745 240 L CB -0.797 41.074 42.059 -0.313 0.000 0.892 240 L HN 0.371 nan 8.230 nan 0.000 0.431 241 I N -2.165 118.268 120.570 -0.228 0.000 3.251 241 I HA 0.016 4.188 4.170 0.003 0.000 0.277 241 I C 1.356 177.376 176.117 -0.163 0.000 1.268 241 I CA -0.077 61.101 61.300 -0.203 0.000 1.449 241 I CB -0.540 37.365 38.000 -0.159 0.000 1.083 241 I HN 0.151 nan 8.210 nan 0.000 0.464 242 R N 3.007 123.411 120.500 -0.160 0.000 2.473 242 R HA -0.091 4.251 4.340 0.003 0.000 0.315 242 R C -0.147 176.092 176.300 -0.100 0.000 0.972 242 R CA 0.769 56.784 56.100 -0.141 0.000 1.047 242 R CB -0.132 30.064 30.300 -0.175 0.000 0.932 242 R HN 0.407 nan 8.270 nan 0.000 0.411 243 D N 1.288 121.639 120.400 -0.083 0.000 3.070 243 D HA -0.258 4.384 4.640 0.003 0.000 0.220 243 D C -0.895 175.372 176.300 -0.055 0.000 1.176 243 D CA 1.517 55.483 54.000 -0.057 0.000 0.924 243 D CB -0.749 40.028 40.800 -0.038 0.000 1.124 243 D HN 0.622 nan 8.370 nan 0.000 0.411 244 N N 0.525 119.174 118.700 -0.086 0.000 2.623 244 N HA 0.262 5.004 4.740 0.003 0.000 0.256 244 N C -2.795 172.653 175.510 -0.104 0.000 1.045 244 N CA -1.503 51.489 53.050 -0.097 0.000 0.863 244 N CB 1.441 39.823 38.487 -0.175 0.000 1.182 244 N HN -0.183 nan 8.380 nan 0.000 0.523 245 P HA 0.237 nan 4.420 nan 0.000 0.282 245 P C -0.363 176.920 177.300 -0.028 0.000 1.262 245 P CA -0.318 62.756 63.100 -0.044 0.000 0.773 245 P CB 0.698 32.386 31.700 -0.019 0.000 0.879 246 I N 2.192 122.734 120.570 -0.047 0.000 2.460 246 I HA 0.633 4.805 4.170 0.003 0.000 0.298 246 I C -2.439 173.682 176.117 0.006 0.000 0.989 246 I CA -3.284 58.009 61.300 -0.012 0.000 1.173 246 I CB 1.826 39.783 38.000 -0.072 0.000 1.338 246 I HN 0.099 nan 8.210 nan 0.000 0.456 247 P HA 0.149 nan 4.420 nan 0.000 0.274 247 P C -1.015 176.290 177.300 0.008 0.000 1.246 247 P CA -0.219 62.898 63.100 0.027 0.000 0.795 247 P CB 0.548 32.277 31.700 0.048 0.000 1.006 248 D N 0.187 120.586 120.400 -0.001 0.000 2.458 248 D HA 0.271 4.913 4.640 0.003 0.000 0.243 248 D C 1.544 177.836 176.300 -0.013 0.000 1.146 248 D CA 1.469 55.462 54.000 -0.012 0.000 0.877 248 D CB -0.042 40.752 40.800 -0.010 0.000 1.176 248 D HN 0.722 nan 8.370 nan 0.000 0.461 249 G N 2.010 110.792 108.800 -0.029 0.000 2.176 249 G HA2 -0.264 3.698 3.960 0.003 0.000 0.232 249 G HA3 -0.264 3.698 3.960 0.003 0.000 0.232 249 G C 0.644 175.509 174.900 -0.058 0.000 0.986 249 G CA 0.084 45.159 45.100 -0.042 0.000 0.643 249 G HN 0.582 nan 8.290 nan 0.000 0.522 250 T N 1.087 115.619 114.554 -0.037 0.000 2.946 250 T HA 0.369 4.721 4.350 0.003 0.000 0.312 250 T C 0.842 175.490 174.700 -0.087 0.000 1.066 250 T CA 0.635 62.721 62.100 -0.023 0.000 1.138 250 T CB 0.685 69.571 68.868 0.030 0.000 1.014 250 T HN 0.332 nan 8.240 nan 0.000 0.544 251 I N 3.694 124.188 120.570 -0.126 0.000 2.336 251 I HA 0.337 4.509 4.170 0.003 0.000 0.292 251 I C -0.354 175.699 176.117 -0.107 0.000 0.991 251 I CA -0.800 60.388 61.300 -0.187 0.000 1.227 251 I CB 1.398 39.175 38.000 -0.371 0.000 1.366 251 I HN 0.335 nan 8.210 nan 0.000 0.466 252 L N 6.656 127.820 121.223 -0.098 0.000 2.272 252 L HA 0.427 4.769 4.340 0.003 0.000 0.289 252 L C 0.035 176.859 176.870 -0.076 0.000 1.032 252 L CA 0.240 55.038 54.840 -0.068 0.000 0.810 252 L CB 1.557 43.576 42.059 -0.067 0.000 1.205 252 L HN 0.539 nan 8.230 nan 0.000 0.422 253 T N 1.983 116.488 114.554 -0.082 0.000 2.744 253 T HA 0.263 4.615 4.350 0.003 0.000 0.291 253 T C 1.081 175.784 174.700 0.006 0.000 0.957 253 T CA 0.136 62.213 62.100 -0.038 0.000 1.002 253 T CB 0.496 69.342 68.868 -0.037 0.000 0.919 253 T HN 0.818 nan 8.240 nan 0.000 0.468 254 T N 1.760 116.350 114.554 0.059 0.000 3.252 254 T HA 0.458 4.810 4.350 0.003 0.000 0.250 254 T C 1.053 175.858 174.700 0.175 0.000 1.123 254 T CA 0.139 62.297 62.100 0.096 0.000 1.006 254 T CB -0.886 68.041 68.868 0.098 0.000 0.992 254 T HN 1.354 nan 8.240 nan 0.000 0.547 255 G N 0.057 108.974 108.800 0.196 0.000 2.692 255 G HA2 0.029 3.991 3.960 0.003 0.000 0.686 255 G HA3 0.029 3.991 3.960 0.003 0.000 0.686 255 G C -0.476 174.602 174.900 0.296 0.000 1.243 255 G CA -0.472 44.789 45.100 0.268 0.000 0.782 255 G HN 0.600 nan 8.290 nan 0.000 0.625 256 T N -0.360 114.298 114.554 0.173 0.000 2.925 256 T HA 0.752 5.104 4.350 0.003 0.000 0.285 256 T C 1.145 175.698 174.700 -0.244 0.000 1.021 256 T CA 0.699 62.790 62.100 -0.015 0.000 1.042 256 T CB 1.390 70.244 68.868 -0.023 0.000 1.037 256 T HN 2.007 nan 8.240 nan 0.000 0.481 257 A N 3.707 126.194 122.820 -0.555 0.000 2.508 257 A HA 0.495 4.817 4.320 0.003 0.000 0.257 257 A C 0.227 177.660 177.584 -0.252 0.000 1.226 257 A CA -0.175 51.488 52.037 -0.624 0.000 0.947 257 A CB 0.024 18.280 19.000 -1.241 0.000 1.079 257 A HN 0.707 nan 8.150 nan 0.000 0.531 258 I N 1.200 121.681 120.570 -0.148 0.000 2.382 258 I HA 0.362 4.534 4.170 0.003 0.000 0.285 258 I C -1.194 174.892 176.117 -0.051 0.000 1.007 258 I CA -0.637 60.644 61.300 -0.032 0.000 1.142 258 I CB 2.134 40.156 38.000 0.036 0.000 1.289 258 I HN -0.143 nan 8.210 nan 0.000 0.453 259 V N 7.488 127.386 119.914 -0.026 0.000 2.385 259 V HA 0.313 4.435 4.120 0.003 0.000 0.277 259 V C -2.047 174.001 176.094 -0.076 0.000 1.012 259 V CA -1.481 60.770 62.300 -0.081 0.000 0.832 259 V CB 0.914 32.707 31.823 -0.050 0.000 1.028 259 V HN 0.571 nan 8.190 nan 0.000 0.436 260 P HA 0.134 nan 4.420 nan 0.000 0.270 260 P C 0.717 178.041 177.300 0.039 0.000 1.216 260 P CA 0.428 63.323 63.100 -0.342 0.000 0.788 260 P CB 0.524 31.788 31.700 -0.728 0.000 0.883 261 G N 0.381 109.231 108.800 0.082 0.000 2.653 261 G HA2 0.045 4.007 3.960 0.003 0.000 0.265 261 G HA3 0.045 4.007 3.960 0.003 0.000 0.265 261 G C 0.726 175.655 174.900 0.049 0.000 1.237 261 G CA -0.496 44.645 45.100 0.068 0.000 0.946 261 G HN 0.418 nan 8.290 nan 0.000 0.522 262 R N -0.543 119.797 120.500 -0.266 0.000 2.285 262 R HA -0.046 4.296 4.340 0.003 0.000 0.213 262 R C 1.376 177.341 176.300 -0.559 0.000 1.068 262 R CA 1.270 56.846 56.100 -0.874 0.000 1.004 262 R CB 0.147 29.886 30.300 -0.935 0.000 0.873 262 R HN 0.690 nan 8.270 nan 0.000 0.467 263 D N -0.935 119.342 120.400 -0.205 0.000 2.349 263 D HA -0.053 4.589 4.640 0.003 0.000 0.214 263 D C 0.479 176.835 176.300 0.094 0.000 1.063 263 D CA 0.235 54.200 54.000 -0.057 0.000 0.847 263 D CB 0.269 41.045 40.800 -0.040 0.000 0.933 263 D HN -0.088 nan 8.370 nan 0.000 0.513 264 K N 1.212 121.678 120.400 0.111 0.000 2.446 264 K HA 0.257 4.579 4.320 0.003 0.000 0.203 264 K C 0.956 177.772 176.600 0.360 0.000 1.027 264 K CA -0.293 56.097 56.287 0.172 0.000 1.166 264 K CB 0.317 32.785 32.500 -0.053 0.000 0.869 264 K HN 0.151 nan 8.250 nan 0.000 0.504 265 G N 1.445 110.513 108.800 0.447 0.000 2.368 265 G HA2 0.064 4.026 3.960 0.003 0.000 0.233 265 G HA3 0.064 4.026 3.960 0.003 0.000 0.233 265 G C -0.111 174.944 174.900 0.260 0.000 1.267 265 G CA -0.311 45.045 45.100 0.427 0.000 0.873 265 G HN 0.079 nan 8.290 nan 0.000 0.539 266 L N 1.008 122.321 121.223 0.149 0.000 2.436 266 L HA 0.503 4.845 4.340 0.003 0.000 0.265 266 L C 0.625 177.524 176.870 0.048 0.000 1.168 266 L CA 0.328 55.222 54.840 0.090 0.000 0.815 266 L CB 1.217 43.305 42.059 0.048 0.000 1.109 266 L HN 0.609 nan 8.230 nan 0.000 0.462 267 K N 0.540 120.941 120.400 0.003 0.000 2.512 267 K HA 0.255 4.577 4.320 0.003 0.000 0.263 267 K C -1.151 175.432 176.600 -0.029 0.000 0.966 267 K CA -0.886 55.387 56.287 -0.023 0.000 0.851 267 K CB 1.412 33.876 32.500 -0.059 0.000 1.395 267 K HN 0.581 nan 8.250 nan 0.000 0.440 268 D N 2.337 122.721 120.400 -0.026 0.000 2.583 268 D HA -0.112 4.530 4.640 0.003 0.000 0.232 268 D C -0.237 176.047 176.300 -0.027 0.000 1.128 268 D CA 1.497 55.485 54.000 -0.021 0.000 0.859 268 D CB 0.620 41.408 40.800 -0.020 0.000 1.169 268 D HN 0.593 nan 8.370 nan 0.000 0.481 269 E N 0.823 121.013 120.200 -0.017 0.000 4.129 269 E HA -0.170 4.182 4.350 0.003 0.000 0.354 269 E C -0.243 176.348 176.600 -0.016 0.000 0.673 269 E CA 0.603 56.994 56.400 -0.016 0.000 1.347 269 E CB -1.164 28.524 29.700 -0.021 0.000 1.722 269 E HN 0.628 nan 8.360 nan 0.000 0.410 270 D N 0.687 121.075 120.400 -0.020 0.000 2.390 270 D HA 0.107 4.749 4.640 0.003 0.000 0.236 270 D C 0.716 177.025 176.300 0.014 0.000 1.189 270 D CA 0.379 54.374 54.000 -0.009 0.000 0.887 270 D CB 0.524 41.325 40.800 0.001 0.000 1.198 270 D HN -0.017 nan 8.370 nan 0.000 0.444 271 I N 1.621 122.210 120.570 0.032 0.000 2.389 271 I HA 0.184 4.356 4.170 0.003 0.000 0.288 271 I C -0.064 176.087 176.117 0.056 0.000 0.999 271 I CA -0.744 60.579 61.300 0.039 0.000 1.129 271 I CB 1.338 39.365 38.000 0.044 0.000 1.288 271 I HN -0.047 nan 8.210 nan 0.000 0.444 272 V N 6.598 126.537 119.914 0.042 0.000 2.398 272 V HA 0.417 4.539 4.120 0.003 0.000 0.286 272 V C 0.049 176.173 176.094 0.050 0.000 1.026 272 V CA -0.642 61.690 62.300 0.053 0.000 0.868 272 V CB 1.592 33.437 31.823 0.037 0.000 0.982 272 V HN 0.671 nan 8.190 nan 0.000 0.443 273 E N 5.451 125.695 120.200 0.072 0.000 2.224 273 E HA 0.676 5.028 4.350 0.003 0.000 0.265 273 E C -1.322 175.328 176.600 0.083 0.000 0.878 273 E CA -0.574 55.873 56.400 0.077 0.000 0.759 273 E CB 2.828 32.577 29.700 0.081 0.000 1.164 273 E HN 0.540 nan 8.360 nan 0.000 0.414 274 I N 1.771 122.391 120.570 0.083 0.000 2.533 274 I HA 0.324 4.496 4.170 0.003 0.000 0.290 274 I C -0.609 175.553 176.117 0.075 0.000 1.056 274 I CA -0.648 60.699 61.300 0.078 0.000 1.057 274 I CB 2.387 40.431 38.000 0.073 0.000 1.240 274 I HN 0.362 nan 8.210 nan 0.000 0.423 275 T N 6.681 121.273 114.554 0.063 0.000 2.824 275 T HA 0.667 5.019 4.350 0.003 0.000 0.282 275 T C -0.362 174.366 174.700 0.046 0.000 0.993 275 T CA -0.379 61.752 62.100 0.052 0.000 0.967 275 T CB 1.432 70.325 68.868 0.043 0.000 0.960 275 T HN 0.277 nan 8.240 nan 0.000 0.441 276 I N 1.955 122.550 120.570 0.041 0.000 2.498 276 I HA 0.295 4.467 4.170 0.003 0.000 0.290 276 I C 0.281 176.408 176.117 0.017 0.000 1.032 276 I CA -0.998 60.321 61.300 0.032 0.000 1.073 276 I CB 2.183 40.206 38.000 0.038 0.000 1.251 276 I HN 0.545 nan 8.210 nan 0.000 0.426 277 S N 5.934 121.638 115.700 0.006 0.000 2.593 277 S HA -0.012 4.460 4.470 0.003 0.000 0.300 277 S C 0.828 175.420 174.600 -0.015 0.000 1.267 277 S CA 0.054 58.252 58.200 -0.004 0.000 1.065 277 S CB -0.049 63.145 63.200 -0.010 0.000 0.807 277 S HN 0.871 nan 8.310 nan 0.000 0.499 278 N N -0.173 118.524 118.700 -0.005 0.000 2.972 278 N HA -0.185 4.557 4.740 0.003 0.000 0.225 278 N C 0.478 175.994 175.510 0.010 0.000 0.883 278 N CA 1.724 54.771 53.050 -0.005 0.000 1.010 278 N CB -1.299 37.170 38.487 -0.029 0.000 1.052 278 N HN 0.607 nan 8.380 nan 0.000 0.598 279 I N -0.321 120.260 120.570 0.018 0.000 3.098 279 I HA 0.335 4.507 4.170 0.003 0.000 0.241 279 I C 1.587 177.731 176.117 0.044 0.000 1.081 279 I CA 1.096 62.419 61.300 0.039 0.000 1.487 279 I CB 0.046 38.076 38.000 0.050 0.000 1.366 279 I HN 0.318 nan 8.210 nan 0.000 0.463 280 G N -0.021 108.798 108.800 0.032 0.000 2.334 280 G HA2 0.066 4.028 3.960 0.003 0.000 0.249 280 G HA3 0.066 4.028 3.960 0.003 0.000 0.249 280 G C -1.067 173.846 174.900 0.021 0.000 1.327 280 G CA -0.541 44.568 45.100 0.015 0.000 0.979 280 G HN -0.037 nan 8.290 nan 0.000 0.471 281 T N 0.931 115.493 114.554 0.014 0.000 2.906 281 T HA 0.520 4.872 4.350 0.003 0.000 0.302 281 T C -0.754 174.040 174.700 0.155 0.000 1.002 281 T CA -0.240 61.904 62.100 0.072 0.000 0.988 281 T CB 1.338 70.252 68.868 0.077 0.000 0.972 281 T HN 0.749 nan 8.240 nan 0.000 0.447 282 L N 5.988 127.309 121.223 0.164 0.000 2.313 282 L HA 0.576 4.918 4.340 0.003 0.000 0.282 282 L C -0.887 176.084 176.870 0.169 0.000 1.092 282 L CA 0.033 55.025 54.840 0.254 0.000 0.831 282 L CB -0.016 42.131 42.059 0.147 0.000 1.159 282 L HN 0.584 nan 8.230 nan 0.000 0.442 283 I N 4.611 125.208 120.570 0.045 0.000 2.389 283 I HA 0.436 4.608 4.170 0.003 0.000 0.288 283 I C -0.407 175.549 176.117 -0.269 0.000 0.999 283 I CA -0.455 60.778 61.300 -0.112 0.000 1.129 283 I CB 1.798 39.781 38.000 -0.028 0.000 1.288 283 I HN 0.641 nan 8.210 nan 0.000 0.444 284 T N 3.743 118.220 114.554 -0.127 0.000 2.937 284 T HA 0.496 4.848 4.350 0.003 0.000 0.297 284 T C -2.759 171.905 174.700 -0.060 0.000 0.991 284 T CA -2.131 59.885 62.100 -0.140 0.000 0.990 284 T CB 1.899 70.705 68.868 -0.102 0.000 0.991 284 T HN 0.170 nan 8.240 nan 0.000 0.440 285 P HA 0.266 nan 4.420 nan 0.000 0.269 285 P C -0.509 176.783 177.300 -0.013 0.000 1.217 285 P CA -0.383 62.710 63.100 -0.012 0.000 0.783 285 P CB 0.620 32.320 31.700 -0.001 0.000 0.898 286 V N 1.625 121.538 119.914 -0.001 0.000 2.667 286 V HA 0.516 4.638 4.120 0.003 0.000 0.308 286 V C 0.179 176.276 176.094 0.004 0.000 1.048 286 V CA -0.392 61.911 62.300 0.005 0.000 0.928 286 V CB 1.610 33.439 31.823 0.010 0.000 1.004 286 V HN 0.561 nan 8.190 nan 0.000 0.444 287 K N 3.138 123.544 120.400 0.010 0.000 2.601 287 K HA 0.475 4.797 4.320 0.003 0.000 0.249 287 K C -0.932 175.674 176.600 0.009 0.000 0.966 287 K CA -0.675 55.617 56.287 0.007 0.000 0.827 287 K CB 1.361 33.866 32.500 0.008 0.000 1.178 287 K HN 0.535 nan 8.250 nan 0.000 0.437 288 K N 3.575 123.974 120.400 -0.002 0.000 2.339 288 K HA 0.265 4.587 4.320 0.003 0.000 0.286 288 K C -0.310 176.282 176.600 -0.013 0.000 1.050 288 K CA -0.193 56.088 56.287 -0.010 0.000 0.956 288 K CB 0.611 33.102 32.500 -0.015 0.000 0.990 288 K HN 0.562 nan 8.250 nan 0.000 0.475 289 R N 3.311 123.798 120.500 -0.022 0.000 2.580 289 R HA 0.389 4.731 4.340 0.003 0.000 0.267 289 R C 0.098 176.382 176.300 -0.027 0.000 1.125 289 R CA -0.502 55.586 56.100 -0.021 0.000 1.188 289 R CB 0.632 30.916 30.300 -0.027 0.000 1.155 289 R HN 0.696 nan 8.270 nan 0.000 0.586 290 R N -0.103 120.384 120.500 -0.022 0.000 3.029 290 R HA 0.439 4.781 4.340 0.003 0.000 0.239 290 R C -0.186 176.100 176.300 -0.024 0.000 1.351 290 R CA -0.761 55.326 56.100 -0.022 0.000 1.052 290 R CB 1.381 31.672 30.300 -0.015 0.000 1.354 290 R HN 0.350 nan 8.270 nan 0.000 0.499 291 K N 0.000 120.388 120.400 -0.021 0.000 2.780 291 K HA 0.000 4.322 4.320 0.003 0.000 0.191 291 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 291 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543