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 1rtr_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNLPMNKLID EVNNELSVAI NKSVMDTQLE ESMLYSLNAG GKRIRPVLLL DATA SEQUENCE LTLDSLNTEY ELGMKSAIAL EMIHTYSLIH DDLPAMDNDD YRRGKLTNHK DATA SEQUENCE VYGEWTAILA GDALLTKAFE LISSDDRLTD EVKIKVLQRL SIASGHVGMV DATA SEQUENCE GGQMLDMQSE GQPIDLETLE MIHKTKTGAL LTFAVMSAAD IANVDDTTKE DATA SEQUENCE HLESYSYHLG MMFQIKDDLL DCYGDEAKXX XXXXXXXXXX XSTYVSLLGK DATA SEQUENCE DGAEDKLTYH RDAAVDELTQ IDEQFNTKHL LEIVDLFYSR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.773 174.700 0.121 0.000 1.109 2 T CA 0.000 62.151 62.100 0.085 0.000 1.349 2 T CB 0.000 68.934 68.868 0.110 0.000 0.612 3 N N 2.338 121.089 118.700 0.084 0.000 2.415 3 N HA 0.360 5.100 4.740 -0.000 0.000 0.246 3 N C -1.096 174.460 175.510 0.076 0.000 1.078 3 N CA -0.112 52.992 53.050 0.089 0.000 0.942 3 N CB 0.173 38.686 38.487 0.044 0.000 1.140 3 N HN 0.477 nan 8.380 nan 0.000 0.501 4 L N 4.906 126.182 121.223 0.089 0.000 2.454 4 L HA 0.416 4.755 4.340 -0.000 0.000 0.258 4 L C -2.285 174.539 176.870 -0.077 0.000 1.025 4 L CA -1.805 52.996 54.840 -0.065 0.000 0.901 4 L CB 1.535 43.448 42.059 -0.243 0.000 1.210 4 L HN 0.307 nan 8.230 nan 0.000 0.457 5 P HA 0.038 nan 4.420 nan 0.000 0.264 5 P C 0.793 178.051 177.300 -0.070 0.000 1.183 5 P CA -0.002 63.081 63.100 -0.028 0.000 0.763 5 P CB 0.823 32.515 31.700 -0.014 0.000 0.807 6 M N 4.167 123.730 119.600 -0.060 0.000 2.080 6 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 6 M C 1.638 177.906 176.300 -0.054 0.000 1.068 6 M CA 1.984 57.240 55.300 -0.073 0.000 1.109 6 M CB -0.503 32.071 32.600 -0.042 0.000 1.342 6 M HN 0.350 nan 8.290 nan 0.000 0.405 7 N N -0.704 117.977 118.700 -0.031 0.000 2.364 7 N HA -0.191 4.549 4.740 -0.000 0.000 0.183 7 N C 1.309 176.806 175.510 -0.022 0.000 1.022 7 N CA 1.026 54.064 53.050 -0.021 0.000 0.883 7 N CB -0.521 37.959 38.487 -0.011 0.000 0.965 7 N HN 0.421 nan 8.380 nan 0.000 0.438 8 K N 0.749 121.130 120.400 -0.031 0.000 2.228 8 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 8 K C 2.174 178.752 176.600 -0.036 0.000 1.051 8 K CA 0.114 56.386 56.287 -0.025 0.000 0.960 8 K CB -0.015 32.472 32.500 -0.022 0.000 0.743 8 K HN 0.256 nan 8.250 nan 0.000 0.458 9 L N 0.596 121.773 121.223 -0.076 0.000 2.044 9 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 9 L C 2.309 179.158 176.870 -0.034 0.000 1.075 9 L CA 0.811 55.598 54.840 -0.089 0.000 0.747 9 L CB -0.310 41.647 42.059 -0.170 0.000 0.903 9 L HN 0.067 nan 8.230 nan 0.000 0.435 10 I N -0.009 120.543 120.570 -0.031 0.000 2.185 10 I HA -0.378 3.792 4.170 -0.000 0.000 0.246 10 I C 2.062 178.181 176.117 0.003 0.000 1.088 10 I CA 1.394 62.688 61.300 -0.009 0.000 1.347 10 I CB -0.477 37.518 38.000 -0.009 0.000 1.041 10 I HN 0.339 nan 8.210 nan 0.000 0.415 11 D N 0.408 120.809 120.400 0.002 0.000 2.097 11 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 11 D C 2.060 178.372 176.300 0.021 0.000 0.989 11 D CA 1.229 55.235 54.000 0.010 0.000 0.827 11 D CB -0.240 40.566 40.800 0.009 0.000 0.966 11 D HN 0.395 nan 8.370 nan 0.000 0.456 12 E N 0.319 120.536 120.200 0.029 0.000 2.077 12 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 12 E C 2.141 178.770 176.600 0.048 0.000 0.989 12 E CA 0.658 57.087 56.400 0.049 0.000 0.800 12 E CB 0.160 29.911 29.700 0.085 0.000 0.746 12 E HN -0.018 nan 8.360 nan 0.000 0.452 13 V N 1.523 121.462 119.914 0.042 0.000 2.287 13 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 13 V C 1.859 177.971 176.094 0.031 0.000 1.053 13 V CA 2.330 64.653 62.300 0.040 0.000 1.027 13 V CB -0.725 31.118 31.823 0.033 0.000 0.646 13 V HN 0.363 nan 8.190 nan 0.000 0.447 14 N N 0.510 119.225 118.700 0.024 0.000 2.104 14 N HA -0.246 4.494 4.740 -0.000 0.000 0.190 14 N C 1.756 177.278 175.510 0.021 0.000 1.024 14 N CA 1.523 54.585 53.050 0.020 0.000 0.853 14 N CB -0.279 38.217 38.487 0.014 0.000 1.008 14 N HN 0.633 nan 8.380 nan 0.000 0.424 15 N N 1.326 120.040 118.700 0.023 0.000 2.120 15 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 15 N C 1.405 176.930 175.510 0.024 0.000 1.024 15 N CA 1.221 54.285 53.050 0.023 0.000 0.852 15 N CB 0.022 38.524 38.487 0.025 0.000 1.003 15 N HN 0.168 nan 8.380 nan 0.000 0.424 16 E N 0.208 120.424 120.200 0.028 0.000 2.110 16 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 16 E C 2.066 178.680 176.600 0.024 0.000 0.988 16 E CA 0.762 57.178 56.400 0.026 0.000 0.804 16 E CB -0.219 29.501 29.700 0.032 0.000 0.745 16 E HN 0.515 nan 8.360 nan 0.000 0.458 17 L N 1.268 122.506 121.223 0.025 0.000 2.156 17 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 17 L C 2.633 179.515 176.870 0.020 0.000 1.095 17 L CA 1.156 56.010 54.840 0.022 0.000 0.770 17 L CB -0.413 41.660 42.059 0.024 0.000 0.914 17 L HN 0.120 nan 8.230 nan 0.000 0.439 18 S N -1.448 114.263 115.700 0.020 0.000 2.447 18 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 18 S C 1.354 175.967 174.600 0.021 0.000 1.006 18 S CA 0.722 58.934 58.200 0.020 0.000 0.957 18 S CB 0.043 63.255 63.200 0.020 0.000 0.773 18 S HN 0.208 nan 8.310 nan 0.000 0.507 19 V N 0.417 120.343 119.914 0.020 0.000 2.988 19 V HA 0.664 4.784 4.120 -0.000 0.000 0.356 19 V C 1.347 177.451 176.094 0.016 0.000 1.380 19 V CA 0.283 62.593 62.300 0.018 0.000 1.184 19 V CB 0.005 31.839 31.823 0.017 0.000 1.204 19 V HN 0.545 nan 8.190 nan 0.000 0.530 20 A N 0.539 123.369 122.820 0.016 0.000 2.147 20 A HA 0.417 4.737 4.320 -0.000 0.000 0.211 20 A C 0.716 178.307 177.584 0.011 0.000 1.160 20 A CA 0.554 52.600 52.037 0.014 0.000 0.781 20 A CB 0.162 19.170 19.000 0.014 0.000 0.842 20 A HN 0.383 nan 8.150 nan 0.000 0.475 21 I N 1.183 121.760 120.570 0.012 0.000 2.436 21 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 21 I C -1.142 174.981 176.117 0.011 0.000 1.010 21 I CA -0.911 60.395 61.300 0.010 0.000 1.098 21 I CB 1.105 39.109 38.000 0.007 0.000 1.266 21 I HN 0.065 nan 8.210 nan 0.000 0.434 22 N N 4.846 123.552 118.700 0.010 0.000 2.530 22 N HA 0.184 4.924 4.740 -0.000 0.000 0.277 22 N C 0.101 175.618 175.510 0.011 0.000 1.168 22 N CA -0.577 52.480 53.050 0.011 0.000 0.979 22 N CB 1.143 39.637 38.487 0.011 0.000 1.141 22 N HN 0.248 nan 8.380 nan 0.000 0.459 23 K N 0.723 121.131 120.400 0.013 0.000 2.469 23 K HA 0.037 4.357 4.320 -0.000 0.000 0.274 23 K C 0.088 176.695 176.600 0.012 0.000 0.983 23 K CA 0.061 56.356 56.287 0.014 0.000 0.974 23 K CB 0.039 32.549 32.500 0.016 0.000 0.913 23 K HN 0.527 nan 8.250 nan 0.000 0.493 24 S N 0.878 116.585 115.700 0.012 0.000 2.575 24 S HA 0.009 4.479 4.470 -0.000 0.000 0.295 24 S C 1.410 176.019 174.600 0.015 0.000 1.267 24 S CA -0.699 57.509 58.200 0.013 0.000 1.074 24 S CB 0.334 63.543 63.200 0.016 0.000 0.829 24 S HN 0.336 nan 8.310 nan 0.000 0.497 25 V N 2.789 122.711 119.914 0.014 0.000 3.354 25 V HA 0.055 4.175 4.120 -0.000 0.000 0.258 25 V C 1.562 177.665 176.094 0.015 0.000 1.159 25 V CA 1.038 63.346 62.300 0.014 0.000 1.125 25 V CB -0.633 31.197 31.823 0.012 0.000 0.774 25 V HN 0.863 nan 8.190 nan 0.000 0.464 26 M N -0.487 119.124 119.600 0.018 0.000 2.371 26 M HA 0.215 4.695 4.480 -0.000 0.000 0.246 26 M C 0.405 176.721 176.300 0.026 0.000 1.103 26 M CA 0.203 55.515 55.300 0.021 0.000 1.010 26 M CB 0.125 32.739 32.600 0.022 0.000 1.457 26 M HN 0.301 nan 8.290 nan 0.000 0.486 27 D N 2.336 122.751 120.400 0.026 0.000 2.746 27 D HA -0.120 4.519 4.640 -0.000 0.000 0.241 27 D C -0.384 175.942 176.300 0.044 0.000 1.140 27 D CA 1.110 55.129 54.000 0.031 0.000 0.707 27 D CB -0.288 40.529 40.800 0.029 0.000 1.034 27 D HN 0.522 nan 8.370 nan 0.000 0.423 28 T N -2.956 111.624 114.554 0.045 0.000 2.907 28 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 28 T C 0.994 175.714 174.700 0.032 0.000 1.066 28 T CA -0.794 61.343 62.100 0.061 0.000 1.012 28 T CB 1.561 70.481 68.868 0.086 0.000 1.184 28 T HN 0.047 nan 8.240 nan 0.000 0.522 29 Q N -0.142 119.671 119.800 0.022 0.000 2.444 29 Q HA 0.119 4.459 4.340 -0.000 0.000 0.206 29 Q C 1.706 177.612 176.000 -0.157 0.000 0.948 29 Q CA -0.090 55.686 55.803 -0.045 0.000 0.946 29 Q CB -0.291 28.435 28.738 -0.019 0.000 1.027 29 Q HN 0.566 nan 8.270 nan 0.000 0.513 30 L N 2.204 123.372 121.223 -0.091 0.000 2.010 30 L HA -0.282 4.058 4.340 -0.000 0.000 0.219 30 L C 2.201 178.999 176.870 -0.120 0.000 1.077 30 L CA 2.083 56.862 54.840 -0.102 0.000 0.773 30 L CB -0.323 41.726 42.059 -0.016 0.000 0.892 30 L HN 0.254 nan 8.230 nan 0.000 0.436 31 E N -0.128 120.030 120.200 -0.070 0.000 2.285 31 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 31 E C 1.784 178.352 176.600 -0.054 0.000 0.997 31 E CA 1.188 57.559 56.400 -0.048 0.000 0.845 31 E CB -0.479 29.211 29.700 -0.015 0.000 0.782 31 E HN 0.865 nan 8.360 nan 0.000 0.491 32 E N 1.440 121.594 120.200 -0.076 0.000 2.216 32 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 32 E C 2.129 178.651 176.600 -0.131 0.000 0.988 32 E CA 1.084 57.463 56.400 -0.034 0.000 0.834 32 E CB -0.119 29.606 29.700 0.042 0.000 0.772 32 E HN 0.083 nan 8.360 nan 0.000 0.479 33 S N 0.376 115.784 115.700 -0.488 0.000 2.355 33 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 33 S C 2.012 176.512 174.600 -0.168 0.000 1.031 33 S CA 1.336 59.109 58.200 -0.713 0.000 0.993 33 S CB -0.207 62.422 63.200 -0.951 0.000 0.859 33 S HN 0.266 nan 8.310 nan 0.000 0.453 34 M N 0.546 120.079 119.600 -0.113 0.000 2.073 34 M HA -0.114 4.366 4.480 -0.000 0.000 0.258 34 M C 2.002 178.314 176.300 0.021 0.000 1.070 34 M CA 1.366 56.652 55.300 -0.024 0.000 1.103 34 M CB -0.455 32.132 32.600 -0.023 0.000 1.321 34 M HN 0.295 nan 8.290 nan 0.000 0.405 35 L N -0.895 120.345 121.223 0.029 0.000 2.083 35 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 35 L C 2.325 179.252 176.870 0.095 0.000 1.083 35 L CA 1.856 56.728 54.840 0.054 0.000 0.752 35 L CB -1.437 40.655 42.059 0.054 0.000 0.899 35 L HN 0.319 nan 8.230 nan 0.000 0.433 36 Y N 0.260 120.574 120.300 0.024 0.000 2.081 36 Y HA -0.322 4.227 4.550 -0.000 0.000 0.280 36 Y C 2.718 178.651 175.900 0.055 0.000 1.163 36 Y CA 2.230 60.374 58.100 0.073 0.000 1.135 36 Y CB -0.301 38.271 38.460 0.188 0.000 0.970 36 Y HN 0.151 nan 8.280 nan 0.000 0.498 37 S N -0.042 115.686 115.700 0.046 0.000 2.387 37 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 37 S C 1.834 176.399 174.600 -0.059 0.000 1.026 37 S CA 1.052 59.222 58.200 -0.050 0.000 0.972 37 S CB -0.592 62.640 63.200 0.053 0.000 0.814 37 S HN 0.357 nan 8.310 nan 0.000 0.477 38 L N 2.360 123.574 121.223 -0.015 0.000 2.127 38 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 38 L C 1.174 178.033 176.870 -0.018 0.000 1.089 38 L CA 1.658 56.496 54.840 -0.004 0.000 0.757 38 L CB -0.881 41.185 42.059 0.012 0.000 0.899 38 L HN 0.270 nan 8.230 nan 0.000 0.434 39 N N -1.670 117.001 118.700 -0.048 0.000 2.280 39 N HA 0.125 4.865 4.740 -0.000 0.000 0.192 39 N C 1.755 177.201 175.510 -0.107 0.000 1.109 39 N CA 0.492 53.509 53.050 -0.056 0.000 0.855 39 N CB 0.099 38.565 38.487 -0.034 0.000 0.974 39 N HN 0.311 nan 8.380 nan 0.000 0.482 40 A N 1.469 124.187 122.820 -0.170 0.000 1.985 40 A HA -0.036 4.283 4.320 -0.000 0.000 0.223 40 A C 1.317 178.846 177.584 -0.091 0.000 1.189 40 A CA 1.555 53.477 52.037 -0.192 0.000 0.658 40 A CB -1.040 17.860 19.000 -0.166 0.000 0.820 40 A HN 0.384 nan 8.150 nan 0.000 0.464 41 G N -2.783 105.990 108.800 -0.045 0.000 3.399 41 G HA2 0.419 4.378 3.960 -0.000 0.000 0.685 41 G HA3 0.419 4.378 3.960 -0.000 0.000 0.685 41 G C 0.170 175.073 174.900 0.005 0.000 0.952 41 G CA 0.116 45.207 45.100 -0.015 0.000 0.793 41 G HN 1.604 nan 8.290 nan 0.000 0.492 42 G N 0.691 109.506 108.800 0.025 0.000 3.243 42 G HA2 0.727 4.687 3.960 -0.000 0.000 0.248 42 G HA3 0.727 4.687 3.960 -0.000 0.000 0.248 42 G C 0.781 175.697 174.900 0.026 0.000 1.267 42 G CA 0.069 45.193 45.100 0.040 0.000 0.906 42 G HN 0.684 nan 8.290 nan 0.000 0.592 43 K N -0.218 120.197 120.400 0.026 0.000 2.305 43 K HA 0.103 4.423 4.320 -0.000 0.000 0.199 43 K C 0.463 177.073 176.600 0.016 0.000 1.047 43 K CA 0.041 56.336 56.287 0.013 0.000 0.976 43 K CB 0.142 32.643 32.500 0.001 0.000 0.765 43 K HN 0.236 nan 8.250 nan 0.000 0.474 44 R N 0.241 120.751 120.500 0.018 0.000 3.651 44 R HA -0.173 4.167 4.340 -0.000 0.000 0.292 44 R C 0.942 177.251 176.300 0.016 0.000 1.161 44 R CA 0.936 57.043 56.100 0.013 0.000 0.787 44 R CB -2.998 27.313 30.300 0.019 0.000 1.249 44 R HN 0.446 nan 8.270 nan 0.000 0.476 45 I N -2.381 118.209 120.570 0.033 0.000 2.361 45 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 45 I C 2.403 178.567 176.117 0.077 0.000 1.133 45 I CA 1.183 62.537 61.300 0.090 0.000 1.413 45 I CB -0.293 37.832 38.000 0.208 0.000 1.073 45 I HN 0.038 nan 8.210 nan 0.000 0.424 46 R N 1.313 121.833 120.500 0.035 0.000 2.070 46 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 46 R C -0.044 176.287 176.300 0.053 0.000 1.138 46 R CA 1.985 58.110 56.100 0.041 0.000 0.936 46 R CB -2.043 28.253 30.300 -0.006 0.000 0.839 46 R HN 0.394 nan 8.270 nan 0.000 0.429 47 P HA -0.141 nan 4.420 nan 0.000 0.215 47 P C 1.508 178.824 177.300 0.025 0.000 1.157 47 P CA 1.299 64.427 63.100 0.048 0.000 0.868 47 P CB -0.064 31.663 31.700 0.045 0.000 0.788 48 V N -0.019 119.901 119.914 0.009 0.000 2.343 48 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 48 V C 2.678 178.749 176.094 -0.038 0.000 1.051 48 V CA 1.499 63.782 62.300 -0.028 0.000 1.036 48 V CB -1.326 30.478 31.823 -0.031 0.000 0.654 48 V HN 0.003 nan 8.190 nan 0.000 0.451 49 L N -0.030 121.191 121.223 -0.003 0.000 2.013 49 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 49 L C 2.262 179.124 176.870 -0.014 0.000 1.073 49 L CA 2.235 57.074 54.840 -0.001 0.000 0.753 49 L CB -0.887 41.191 42.059 0.032 0.000 0.890 49 L HN 0.351 nan 8.230 nan 0.000 0.432 50 L N -1.179 120.041 121.223 -0.005 0.000 2.017 50 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 50 L C 2.329 179.190 176.870 -0.016 0.000 1.073 50 L CA 1.772 56.597 54.840 -0.025 0.000 0.745 50 L CB -1.258 40.792 42.059 -0.015 0.000 0.894 50 L HN 0.228 nan 8.230 nan 0.000 0.432 51 L N -0.360 120.864 121.223 0.001 0.000 1.990 51 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 51 L C 2.688 179.524 176.870 -0.057 0.000 1.072 51 L CA 1.903 56.752 54.840 0.015 0.000 0.755 51 L CB -1.465 40.583 42.059 -0.019 0.000 0.889 51 L HN 0.297 nan 8.230 nan 0.000 0.432 52 L N -1.462 119.686 121.223 -0.125 0.000 2.083 52 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 52 L C 2.363 179.197 176.870 -0.059 0.000 1.083 52 L CA 1.360 56.102 54.840 -0.163 0.000 0.752 52 L CB -0.870 41.050 42.059 -0.231 0.000 0.899 52 L HN 0.295 nan 8.230 nan 0.000 0.433 53 T N 0.291 114.814 114.554 -0.051 0.000 2.720 53 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 53 T C 1.973 176.637 174.700 -0.061 0.000 1.037 53 T CA 1.265 63.327 62.100 -0.063 0.000 1.144 53 T CB -0.267 68.561 68.868 -0.067 0.000 0.864 53 T HN 0.198 nan 8.240 nan 0.000 0.444 54 L N 0.653 121.858 121.223 -0.029 0.000 2.046 54 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 54 L C 2.546 179.439 176.870 0.038 0.000 1.077 54 L CA 1.532 56.371 54.840 -0.001 0.000 0.747 54 L CB -0.495 41.590 42.059 0.043 0.000 0.896 54 L HN 0.260 nan 8.230 nan 0.000 0.432 55 D N -0.612 119.826 120.400 0.064 0.000 2.117 55 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 55 D C 2.181 178.543 176.300 0.105 0.000 0.987 55 D CA 1.322 55.384 54.000 0.103 0.000 0.829 55 D CB 0.189 41.047 40.800 0.097 0.000 0.961 55 D HN 0.112 nan 8.370 nan 0.000 0.460 56 S N -0.443 115.303 115.700 0.077 0.000 2.419 56 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 56 S C 1.208 175.843 174.600 0.059 0.000 1.019 56 S CA 0.460 58.691 58.200 0.052 0.000 0.982 56 S CB -0.043 63.144 63.200 -0.022 0.000 0.789 56 S HN 0.243 nan 8.310 nan 0.000 0.490 57 L N 1.925 123.137 121.223 -0.019 0.000 2.653 57 L HA 0.320 4.660 4.340 -0.000 0.000 0.232 57 L C 0.131 177.100 176.870 0.164 0.000 1.169 57 L CA 0.159 54.950 54.840 -0.082 0.000 0.951 57 L CB -1.441 40.443 42.059 -0.291 0.000 1.181 57 L HN 0.160 nan 8.230 nan 0.000 0.460 58 N N -1.072 117.734 118.700 0.176 0.000 2.776 58 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 58 N C 0.107 175.680 175.510 0.105 0.000 1.112 58 N CA 1.072 54.213 53.050 0.151 0.000 0.733 58 N CB -1.591 37.006 38.487 0.183 0.000 1.097 58 N HN 0.280 nan 8.380 nan 0.000 0.558 59 T N 0.247 114.852 114.554 0.086 0.000 2.887 59 T HA 0.273 4.623 4.350 -0.000 0.000 0.288 59 T C 0.157 174.898 174.700 0.069 0.000 1.021 59 T CA -0.589 61.547 62.100 0.061 0.000 1.000 59 T CB 2.525 71.416 68.868 0.038 0.000 1.034 59 T HN 0.063 nan 8.240 nan 0.000 0.467 60 E N 1.928 122.151 120.200 0.038 0.000 2.491 60 E HA -0.032 4.318 4.350 -0.000 0.000 0.250 60 E C 0.749 177.347 176.600 -0.003 0.000 1.061 60 E CA -0.081 56.324 56.400 0.009 0.000 0.942 60 E CB -0.164 29.510 29.700 -0.043 0.000 0.957 60 E HN 0.721 nan 8.360 nan 0.000 0.480 61 Y N 3.721 124.022 120.300 0.001 0.000 2.384 61 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 61 Y C 1.193 177.088 175.900 -0.008 0.000 1.152 61 Y CA 1.276 59.370 58.100 -0.009 0.000 1.258 61 Y CB 0.148 38.599 38.460 -0.014 0.000 0.979 61 Y HN 0.451 nan 8.280 nan 0.000 0.549 62 E N 1.120 120.967 120.200 -0.587 0.000 2.274 62 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 62 E C 2.139 178.638 176.600 -0.167 0.000 0.996 62 E CA 0.709 56.841 56.400 -0.446 0.000 0.840 62 E CB -0.223 29.201 29.700 -0.459 0.000 0.772 62 E HN 0.634 nan 8.360 nan 0.000 0.491 63 L N 0.005 121.161 121.223 -0.112 0.000 2.129 63 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 63 L C 2.104 178.962 176.870 -0.021 0.000 1.087 63 L CA 1.428 56.238 54.840 -0.049 0.000 0.757 63 L CB -0.351 41.690 42.059 -0.030 0.000 0.896 63 L HN 0.148 nan 8.230 nan 0.000 0.434 64 G N -1.914 106.885 108.800 -0.003 0.000 3.233 64 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.234 64 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.234 64 G C 1.259 176.184 174.900 0.042 0.000 1.137 64 G CA -0.210 44.903 45.100 0.021 0.000 0.763 64 G HN 0.077 nan 8.290 nan 0.000 0.549 65 M N 0.894 120.512 119.600 0.030 0.000 2.080 65 M HA 0.068 4.548 4.480 -0.000 0.000 0.260 65 M C 2.365 178.690 176.300 0.042 0.000 1.068 65 M CA 1.604 56.932 55.300 0.046 0.000 1.109 65 M CB -0.191 32.422 32.600 0.021 0.000 1.342 65 M HN 0.053 nan 8.290 nan 0.000 0.405 66 K N -0.911 119.506 120.400 0.029 0.000 2.057 66 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 66 K C 2.062 178.689 176.600 0.045 0.000 1.049 66 K CA 1.707 58.012 56.287 0.030 0.000 0.931 66 K CB -0.357 32.156 32.500 0.022 0.000 0.714 66 K HN 0.349 nan 8.250 nan 0.000 0.440 67 S N 1.024 116.763 115.700 0.066 0.000 2.370 67 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 67 S C 2.132 176.819 174.600 0.145 0.000 1.033 67 S CA 1.331 59.604 58.200 0.122 0.000 1.011 67 S CB -0.242 63.034 63.200 0.127 0.000 0.852 67 S HN 0.442 nan 8.310 nan 0.000 0.457 68 A N 1.852 124.735 122.820 0.105 0.000 1.908 68 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 68 A C 2.013 179.643 177.584 0.077 0.000 1.181 68 A CA 1.263 53.359 52.037 0.098 0.000 0.627 68 A CB -0.644 18.404 19.000 0.079 0.000 0.818 68 A HN 0.406 nan 8.150 nan 0.000 0.445 69 I N -0.009 120.594 120.570 0.056 0.000 2.179 69 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 69 I C 3.009 179.137 176.117 0.018 0.000 1.088 69 I CA 1.423 62.745 61.300 0.037 0.000 1.357 69 I CB -1.744 36.272 38.000 0.027 0.000 1.051 69 I HN 0.372 nan 8.210 nan 0.000 0.409 70 A N 1.001 123.821 122.820 0.000 0.000 1.884 70 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 70 A C 2.337 179.877 177.584 -0.074 0.000 1.197 70 A CA 1.971 53.968 52.037 -0.068 0.000 0.637 70 A CB -1.138 17.800 19.000 -0.104 0.000 0.827 70 A HN 0.389 nan 8.150 nan 0.000 0.450 71 L N -0.239 120.986 121.223 0.004 0.000 2.042 71 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 71 L C 2.245 179.142 176.870 0.046 0.000 1.076 71 L CA 2.830 57.684 54.840 0.023 0.000 0.749 71 L CB -0.788 41.379 42.059 0.181 0.000 0.893 71 L HN 0.533 nan 8.230 nan 0.000 0.432 72 E N -1.026 119.212 120.200 0.063 0.000 2.152 72 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 72 E C 2.179 178.834 176.600 0.091 0.000 0.983 72 E CA 1.338 57.796 56.400 0.097 0.000 0.818 72 E CB -0.213 29.534 29.700 0.079 0.000 0.758 72 E HN 0.508 nan 8.360 nan 0.000 0.467 73 M N -0.204 119.419 119.600 0.039 0.000 2.117 73 M HA -0.158 4.321 4.480 -0.000 0.000 0.262 73 M C 1.801 178.138 176.300 0.063 0.000 1.065 73 M CA 1.144 56.460 55.300 0.026 0.000 1.114 73 M CB -0.170 32.419 32.600 -0.019 0.000 1.361 73 M HN 0.209 nan 8.290 nan 0.000 0.408 74 I N -0.876 119.720 120.570 0.044 0.000 2.226 74 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 74 I C 2.412 178.590 176.117 0.102 0.000 1.100 74 I CA 1.807 63.185 61.300 0.131 0.000 1.374 74 I CB -1.399 36.593 38.000 -0.013 0.000 1.057 74 I HN 0.402 nan 8.210 nan 0.000 0.413 75 H N 1.158 120.213 119.070 -0.024 0.000 2.357 75 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 75 H C 2.178 177.462 175.328 -0.073 0.000 1.082 75 H CA 2.382 58.392 56.048 -0.063 0.000 1.342 75 H CB -0.116 29.626 29.762 -0.033 0.000 1.389 75 H HN 0.119 nan 8.280 nan 0.000 0.511 76 T N 0.223 114.695 114.554 -0.137 0.000 2.708 76 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 76 T C 1.682 176.301 174.700 -0.134 0.000 1.037 76 T CA 1.628 63.635 62.100 -0.155 0.000 1.146 76 T CB -0.776 68.082 68.868 -0.018 0.000 0.865 76 T HN 0.627 nan 8.240 nan 0.000 0.435 77 Y N 3.057 123.269 120.300 -0.147 0.000 2.165 77 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 77 Y C 2.543 178.307 175.900 -0.227 0.000 1.155 77 Y CA 1.409 59.397 58.100 -0.186 0.000 1.164 77 Y CB -0.996 37.341 38.460 -0.206 0.000 0.978 77 Y HN 0.272 nan 8.280 nan 0.000 0.513 78 S N 0.321 115.419 115.700 -1.003 0.000 2.382 78 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 78 S C 1.863 176.214 174.600 -0.415 0.000 1.027 78 S CA 1.348 59.009 58.200 -0.897 0.000 0.991 78 S CB -0.952 61.871 63.200 -0.628 0.000 0.823 78 S HN 0.357 nan 8.310 nan 0.000 0.469 79 L N 1.635 122.648 121.223 -0.350 0.000 2.017 79 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 79 L C 2.478 179.306 176.870 -0.069 0.000 1.073 79 L CA 1.233 55.949 54.840 -0.207 0.000 0.745 79 L CB -1.103 40.804 42.059 -0.254 0.000 0.894 79 L HN 0.353 nan 8.230 nan 0.000 0.432 80 I N -1.568 118.987 120.570 -0.025 0.000 2.163 80 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 80 I C 2.488 178.722 176.117 0.194 0.000 1.085 80 I CA 1.068 62.438 61.300 0.118 0.000 1.347 80 I CB -0.398 37.704 38.000 0.171 0.000 1.044 80 I HN 0.308 nan 8.210 nan 0.000 0.408 81 H N 0.597 119.643 119.070 -0.040 0.000 2.326 81 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 81 H C 1.908 177.195 175.328 -0.069 0.000 1.081 81 H CA 1.296 57.322 56.048 -0.037 0.000 1.334 81 H CB -0.574 29.179 29.762 -0.015 0.000 1.385 81 H HN 0.251 nan 8.280 nan 0.000 0.504 82 D N 0.543 120.960 120.400 0.029 0.000 2.133 82 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 82 D C 1.460 177.755 176.300 -0.009 0.000 0.997 82 D CA 1.282 55.274 54.000 -0.013 0.000 0.840 82 D CB -0.281 40.492 40.800 -0.045 0.000 0.947 82 D HN 0.381 nan 8.370 nan 0.000 0.452 83 D N -0.034 120.375 120.400 0.014 0.000 2.310 83 D HA -0.014 4.626 4.640 -0.000 0.000 0.212 83 D C 0.693 176.939 176.300 -0.089 0.000 0.965 83 D CA 0.083 54.111 54.000 0.048 0.000 0.879 83 D CB -0.014 40.881 40.800 0.158 0.000 0.921 83 D HN 0.248 nan 8.370 nan 0.000 0.510 84 L N 1.143 122.239 121.223 -0.211 0.000 2.485 84 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 84 L C -1.052 175.626 176.870 -0.320 0.000 1.207 84 L CA -1.220 53.344 54.840 -0.458 0.000 0.855 84 L CB 0.277 42.160 42.059 -0.294 0.000 1.114 84 L HN -0.184 nan 8.230 nan 0.000 0.485 85 P HA -0.258 nan 4.420 nan 0.000 0.218 85 P C 1.015 178.261 177.300 -0.090 0.000 1.150 85 P CA 1.679 64.690 63.100 -0.147 0.000 0.841 85 P CB 0.162 31.799 31.700 -0.106 0.000 0.784 86 A N -3.583 119.178 122.820 -0.098 0.000 2.206 86 A HA 0.062 4.382 4.320 -0.000 0.000 0.211 86 A C 1.700 179.254 177.584 -0.050 0.000 1.158 86 A CA 0.970 52.970 52.037 -0.062 0.000 0.761 86 A CB -0.825 18.139 19.000 -0.060 0.000 0.801 86 A HN 0.161 nan 8.150 nan 0.000 0.473 87 M N -2.055 117.509 119.600 -0.060 0.000 2.319 87 M HA 0.289 4.769 4.480 -0.000 0.000 0.215 87 M C 0.458 176.741 176.300 -0.028 0.000 1.410 87 M CA 0.094 55.370 55.300 -0.040 0.000 1.874 87 M CB 0.302 32.877 32.600 -0.042 0.000 1.141 87 M HN 0.036 nan 8.290 nan 0.000 0.907 88 D N 0.800 121.187 120.400 -0.020 0.000 2.178 88 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 88 D C -0.067 176.238 176.300 0.009 0.000 0.974 88 D CA 1.346 55.345 54.000 -0.000 0.000 0.841 88 D CB -0.269 40.537 40.800 0.010 0.000 0.953 88 D HN 0.549 nan 8.370 nan 0.000 0.478 89 N N 1.657 120.354 118.700 -0.005 0.000 2.699 89 N HA -0.137 4.603 4.740 -0.000 0.000 0.257 89 N C -1.746 173.815 175.510 0.085 0.000 1.077 89 N CA 0.346 53.407 53.050 0.018 0.000 0.702 89 N CB -0.970 37.524 38.487 0.012 0.000 0.886 89 N HN 0.057 nan 8.380 nan 0.000 0.549 90 D N 0.594 121.074 120.400 0.135 0.000 2.256 90 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 90 D C 0.512 176.908 176.300 0.160 0.000 1.062 90 D CA -0.470 53.614 54.000 0.141 0.000 0.832 90 D CB 1.115 41.984 40.800 0.114 0.000 1.135 90 D HN 0.200 nan 8.370 nan 0.000 0.484 91 D N 0.722 121.167 120.400 0.076 0.000 2.271 91 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 91 D C -0.110 175.980 176.300 -0.352 0.000 0.967 91 D CA 0.877 54.793 54.000 -0.140 0.000 0.867 91 D CB 0.411 41.155 40.800 -0.093 0.000 0.960 91 D HN 0.427 nan 8.370 nan 0.000 0.509 92 Y N -0.419 119.887 120.300 0.009 0.000 2.499 92 Y HA 0.472 5.022 4.550 -0.000 0.000 0.347 92 Y C 0.101 176.012 175.900 0.020 0.000 0.987 92 Y CA -1.034 57.071 58.100 0.009 0.000 1.044 92 Y CB 2.199 40.663 38.460 0.005 0.000 1.245 92 Y HN -0.416 nan 8.280 nan 0.000 0.461 93 R N 2.202 122.806 120.500 0.174 0.000 2.510 93 R HA 0.406 4.746 4.340 -0.000 0.000 0.287 93 R C -0.697 175.656 176.300 0.089 0.000 1.084 93 R CA -0.700 55.463 56.100 0.105 0.000 0.934 93 R CB 0.920 31.257 30.300 0.062 0.000 1.201 93 R HN 0.864 nan 8.270 nan 0.000 0.431 94 R N 2.690 123.232 120.500 0.069 0.000 3.322 94 R HA -0.232 4.108 4.340 -0.000 0.000 0.253 94 R C 0.526 176.860 176.300 0.058 0.000 0.987 94 R CA 1.115 57.242 56.100 0.046 0.000 0.666 94 R CB -1.527 28.789 30.300 0.027 0.000 1.072 94 R HN 1.188 nan 8.270 nan 0.000 0.447 95 G N -0.704 108.148 108.800 0.085 0.000 2.189 95 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 95 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 95 G C 0.118 175.130 174.900 0.188 0.000 0.975 95 G CA 1.116 46.268 45.100 0.086 0.000 0.644 95 G HN 0.418 nan 8.290 nan 0.000 0.537 96 K N -0.480 120.045 120.400 0.209 0.000 2.281 96 K HA 0.674 4.994 4.320 -0.000 0.000 0.242 96 K C 0.483 177.172 176.600 0.149 0.000 0.971 96 K CA -1.050 55.352 56.287 0.192 0.000 0.834 96 K CB 1.702 34.252 32.500 0.083 0.000 1.181 96 K HN 0.109 nan 8.250 nan 0.000 0.435 97 L N 1.869 123.100 121.223 0.013 0.000 2.456 97 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 97 L C 0.924 177.758 176.870 -0.060 0.000 1.189 97 L CA -0.035 54.647 54.840 -0.263 0.000 0.846 97 L CB 0.219 42.105 42.059 -0.287 0.000 1.111 97 L HN 0.759 nan 8.230 nan 0.000 0.475 98 T N -1.224 113.218 114.554 -0.187 0.000 2.860 98 T HA 0.053 4.402 4.350 -0.000 0.000 0.299 98 T C 0.953 175.635 174.700 -0.030 0.000 1.045 98 T CA -0.400 61.664 62.100 -0.059 0.000 1.071 98 T CB 0.757 69.572 68.868 -0.088 0.000 0.985 98 T HN 0.658 nan 8.240 nan 0.000 0.537 99 N N 1.034 119.838 118.700 0.173 0.000 2.049 99 N HA -0.329 4.410 4.740 -0.000 0.000 0.198 99 N C 1.818 177.390 175.510 0.104 0.000 1.030 99 N CA 2.416 55.613 53.050 0.245 0.000 0.870 99 N CB -0.512 38.136 38.487 0.268 0.000 1.045 99 N HN 0.971 nan 8.380 nan 0.000 0.434 100 H N -1.407 117.682 119.070 0.032 0.000 2.491 100 H HA 0.150 4.706 4.556 -0.000 0.000 0.290 100 H C 1.512 176.788 175.328 -0.087 0.000 1.050 100 H CA 0.755 56.785 56.048 -0.030 0.000 1.309 100 H CB 0.134 29.877 29.762 -0.032 0.000 1.392 100 H HN 0.061 nan 8.280 nan 0.000 0.554 101 K N 0.660 120.707 120.400 -0.589 0.000 2.296 101 K HA 0.049 4.369 4.320 -0.000 0.000 0.200 101 K C 1.626 178.009 176.600 -0.361 0.000 1.048 101 K CA 0.764 56.774 56.287 -0.462 0.000 0.966 101 K CB 0.365 32.543 32.500 -0.537 0.000 0.754 101 K HN 0.348 nan 8.250 nan 0.000 0.466 102 V N -0.626 119.036 119.914 -0.420 0.000 3.307 102 V HA -0.040 4.080 4.120 -0.000 0.000 0.253 102 V C 0.926 176.553 176.094 -0.778 0.000 1.149 102 V CA 0.893 62.798 62.300 -0.658 0.000 1.112 102 V CB -0.219 31.005 31.823 -0.999 0.000 0.777 102 V HN 0.168 nan 8.190 nan 0.000 0.464 103 Y N -0.133 120.000 120.300 -0.278 0.000 2.448 103 Y HA 0.576 5.126 4.550 -0.000 0.000 0.257 103 Y C 1.208 176.874 175.900 -0.391 0.000 1.089 103 Y CA 0.327 58.239 58.100 -0.313 0.000 1.245 103 Y CB 1.192 39.467 38.460 -0.308 0.000 1.282 103 Y HN 0.257 nan 8.280 nan 0.000 0.529 104 G N 1.037 109.738 108.800 -0.164 0.000 2.690 104 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 104 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 104 G C 0.063 174.870 174.900 -0.155 0.000 1.277 104 G CA -0.196 44.785 45.100 -0.197 0.000 0.799 104 G HN 0.256 nan 8.290 nan 0.000 0.613 105 E N -0.281 119.890 120.200 -0.048 0.000 2.077 105 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 105 E C 2.303 178.909 176.600 0.009 0.000 0.989 105 E CA 2.318 58.721 56.400 0.006 0.000 0.800 105 E CB -0.093 29.627 29.700 0.035 0.000 0.746 105 E HN 0.686 nan 8.360 nan 0.000 0.452 106 W N 0.388 121.706 121.300 0.029 0.000 2.388 106 W HA -0.075 4.584 4.660 -0.000 0.000 0.294 106 W C 1.487 178.023 176.519 0.028 0.000 1.212 106 W CA 1.163 58.518 57.345 0.016 0.000 1.271 106 W CB -1.130 28.337 29.460 0.011 0.000 1.126 106 W HN -0.104 nan 8.180 nan 0.000 0.535 107 T N 2.040 116.283 114.554 -0.518 0.000 2.746 107 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 107 T C 2.385 177.005 174.700 -0.132 0.000 1.039 107 T CA 2.528 64.381 62.100 -0.411 0.000 1.142 107 T CB -0.618 67.849 68.868 -0.668 0.000 0.866 107 T HN 0.284 nan 8.240 nan 0.000 0.444 108 A N 1.175 123.949 122.820 -0.077 0.000 1.877 108 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 108 A C 2.275 179.924 177.584 0.109 0.000 1.186 108 A CA 1.187 53.248 52.037 0.041 0.000 0.620 108 A CB -0.822 18.241 19.000 0.104 0.000 0.822 108 A HN 0.497 nan 8.150 nan 0.000 0.443 109 I N -0.239 120.368 120.570 0.062 0.000 2.118 109 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 109 I C 2.368 178.618 176.117 0.221 0.000 1.070 109 I CA 1.530 62.860 61.300 0.050 0.000 1.327 109 I CB -0.356 37.635 38.000 -0.015 0.000 1.034 109 I HN 0.293 nan 8.210 nan 0.000 0.405 110 L N 0.106 121.424 121.223 0.157 0.000 2.156 110 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 110 L C 2.760 179.690 176.870 0.101 0.000 1.095 110 L CA 0.971 55.894 54.840 0.138 0.000 0.770 110 L CB -0.695 41.458 42.059 0.156 0.000 0.914 110 L HN 0.235 nan 8.230 nan 0.000 0.439 111 A N 0.462 123.327 122.820 0.075 0.000 1.930 111 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 111 A C 2.404 180.035 177.584 0.078 0.000 1.175 111 A CA 1.576 53.634 52.037 0.035 0.000 0.627 111 A CB -1.091 17.893 19.000 -0.027 0.000 0.815 111 A HN 0.416 nan 8.150 nan 0.000 0.443 112 G N 0.093 109.002 108.800 0.182 0.000 2.453 112 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 112 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 112 G C 1.119 175.996 174.900 -0.037 0.000 1.201 112 G CA 1.192 46.386 45.100 0.156 0.000 0.784 112 G HN 0.438 nan 8.290 nan 0.000 0.545 113 D N 1.087 121.516 120.400 0.047 0.000 2.133 113 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 113 D C 2.773 179.017 176.300 -0.092 0.000 0.997 113 D CA 1.368 55.331 54.000 -0.061 0.000 0.840 113 D CB -0.507 40.324 40.800 0.052 0.000 0.947 113 D HN 0.320 nan 8.370 nan 0.000 0.452 114 A N 0.296 123.099 122.820 -0.030 0.000 1.898 114 A HA -0.095 4.224 4.320 -0.000 0.000 0.216 114 A C 2.383 179.939 177.584 -0.047 0.000 1.181 114 A CA 0.849 52.871 52.037 -0.025 0.000 0.620 114 A CB -0.701 18.298 19.000 -0.002 0.000 0.819 114 A HN 0.204 nan 8.150 nan 0.000 0.442 115 L N -0.797 120.392 121.223 -0.057 0.000 2.056 115 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 115 L C 2.572 179.374 176.870 -0.114 0.000 1.078 115 L CA 0.929 55.739 54.840 -0.049 0.000 0.749 115 L CB -0.403 41.662 42.059 0.010 0.000 0.901 115 L HN 0.445 nan 8.230 nan 0.000 0.433 116 L N -0.468 120.586 121.223 -0.282 0.000 1.990 116 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 116 L C 2.609 179.444 176.870 -0.059 0.000 1.072 116 L CA 2.147 56.771 54.840 -0.360 0.000 0.755 116 L CB -0.459 41.144 42.059 -0.761 0.000 0.889 116 L HN 0.360 nan 8.230 nan 0.000 0.432 117 T N -0.898 113.637 114.554 -0.032 0.000 2.684 117 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 117 T C 1.798 176.547 174.700 0.082 0.000 1.036 117 T CA 1.748 63.893 62.100 0.075 0.000 1.148 117 T CB -0.229 68.646 68.868 0.013 0.000 0.863 117 T HN 0.118 nan 8.240 nan 0.000 0.436 118 K N 1.849 122.253 120.400 0.008 0.000 2.103 118 K HA 0.074 4.394 4.320 -0.000 0.000 0.207 118 K C 2.298 178.880 176.600 -0.029 0.000 1.048 118 K CA 1.321 57.608 56.287 -0.000 0.000 0.930 118 K CB -0.837 31.656 32.500 -0.012 0.000 0.716 118 K HN 0.286 nan 8.250 nan 0.000 0.444 119 A N -0.200 122.555 122.820 -0.110 0.000 1.917 119 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 119 A C 2.030 179.436 177.584 -0.296 0.000 1.182 119 A CA 1.719 53.607 52.037 -0.247 0.000 0.633 119 A CB -0.866 17.886 19.000 -0.414 0.000 0.819 119 A HN 0.359 nan 8.150 nan 0.000 0.448 120 F N -0.321 119.605 119.950 -0.040 0.000 2.206 120 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 120 F C 2.392 178.185 175.800 -0.012 0.000 1.090 120 F CA 1.293 59.276 58.000 -0.028 0.000 1.323 120 F CB -0.354 38.621 39.000 -0.041 0.000 1.028 120 F HN 0.275 nan 8.300 nan 0.000 0.492 121 E N 0.455 120.741 120.200 0.143 0.000 2.085 121 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 121 E C 2.255 178.885 176.600 0.051 0.000 0.994 121 E CA 1.133 57.581 56.400 0.080 0.000 0.801 121 E CB -0.338 29.394 29.700 0.052 0.000 0.743 121 E HN 0.250 nan 8.360 nan 0.000 0.453 122 L N 0.932 122.170 121.223 0.025 0.000 2.046 122 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 122 L C 2.295 179.180 176.870 0.025 0.000 1.077 122 L CA 1.399 56.247 54.840 0.014 0.000 0.747 122 L CB -0.497 41.559 42.059 -0.006 0.000 0.896 122 L HN 0.164 nan 8.230 nan 0.000 0.432 123 I N -1.226 119.361 120.570 0.030 0.000 2.233 123 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 123 I C 2.467 178.622 176.117 0.063 0.000 1.093 123 I CA 1.303 62.634 61.300 0.053 0.000 1.380 123 I CB -0.368 37.675 38.000 0.071 0.000 1.067 123 I HN 0.359 nan 8.210 nan 0.000 0.413 124 S N -0.163 115.584 115.700 0.077 0.000 2.469 124 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 124 S C 1.872 176.501 174.600 0.047 0.000 0.998 124 S CA 1.170 59.412 58.200 0.070 0.000 0.957 124 S CB -0.573 62.675 63.200 0.080 0.000 0.764 124 S HN 0.528 nan 8.310 nan 0.000 0.514 125 S N -0.048 115.676 115.700 0.040 0.000 2.540 125 S HA 0.169 4.638 4.470 -0.000 0.000 0.218 125 S C 0.170 174.784 174.600 0.023 0.000 0.977 125 S CA -0.221 57.996 58.200 0.028 0.000 0.918 125 S CB -0.358 62.857 63.200 0.025 0.000 0.806 125 S HN 0.368 nan 8.310 nan 0.000 0.496 126 D N 2.577 122.992 120.400 0.026 0.000 2.342 126 D HA 0.163 4.803 4.640 -0.000 0.000 0.260 126 D C -0.053 176.256 176.300 0.015 0.000 1.278 126 D CA -0.000 54.011 54.000 0.019 0.000 0.910 126 D CB 0.628 41.442 40.800 0.022 0.000 1.079 126 D HN 0.059 nan 8.370 nan 0.000 0.496 127 D N 3.042 123.448 120.400 0.009 0.000 2.363 127 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 127 D C 1.507 177.809 176.300 0.002 0.000 1.020 127 D CA 0.270 54.274 54.000 0.007 0.000 0.892 127 D CB 0.299 41.102 40.800 0.005 0.000 0.900 127 D HN 0.473 nan 8.370 nan 0.000 0.531 128 R N -0.179 120.321 120.500 -0.001 0.000 2.236 128 R HA 0.125 4.465 4.340 -0.000 0.000 0.208 128 R C 0.518 176.817 176.300 -0.002 0.000 1.036 128 R CA 0.381 56.477 56.100 -0.007 0.000 1.001 128 R CB 0.343 30.633 30.300 -0.017 0.000 0.896 128 R HN 0.162 nan 8.270 nan 0.000 0.464 129 L N 0.728 121.954 121.223 0.006 0.000 2.334 129 L HA 0.322 4.661 4.340 -0.000 0.000 0.273 129 L C 0.672 177.550 176.870 0.013 0.000 1.013 129 L CA -1.032 53.814 54.840 0.010 0.000 0.816 129 L CB 1.711 43.780 42.059 0.016 0.000 1.278 129 L HN -0.055 nan 8.230 nan 0.000 0.431 130 T N -3.470 111.092 114.554 0.013 0.000 2.802 130 T HA 0.049 4.398 4.350 -0.000 0.000 0.305 130 T C 0.617 175.329 174.700 0.020 0.000 1.053 130 T CA -0.496 61.613 62.100 0.015 0.000 1.058 130 T CB 0.861 69.737 68.868 0.013 0.000 0.988 130 T HN 0.545 nan 8.240 nan 0.000 0.539 131 D N 0.030 120.442 120.400 0.020 0.000 2.178 131 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 131 D C 1.950 178.266 176.300 0.027 0.000 0.980 131 D CA 1.532 55.546 54.000 0.024 0.000 0.842 131 D CB -0.336 40.477 40.800 0.020 0.000 0.948 131 D HN 0.934 nan 8.370 nan 0.000 0.472 132 E N 0.685 120.898 120.200 0.023 0.000 2.051 132 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 132 E C 1.886 178.503 176.600 0.028 0.000 0.991 132 E CA 1.242 57.656 56.400 0.024 0.000 0.799 132 E CB -0.095 29.616 29.700 0.019 0.000 0.748 132 E HN 0.027 nan 8.360 nan 0.000 0.449 133 V N 1.047 120.976 119.914 0.026 0.000 2.427 133 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 133 V C 2.353 178.472 176.094 0.042 0.000 1.051 133 V CA 1.970 64.287 62.300 0.027 0.000 1.048 133 V CB -0.507 31.327 31.823 0.017 0.000 0.666 133 V HN 0.251 nan 8.190 nan 0.000 0.456 134 K N -0.215 120.212 120.400 0.045 0.000 2.057 134 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 134 K C 2.107 178.754 176.600 0.079 0.000 1.049 134 K CA 1.366 57.690 56.287 0.062 0.000 0.931 134 K CB -0.246 32.286 32.500 0.054 0.000 0.714 134 K HN 0.281 nan 8.250 nan 0.000 0.440 135 I N 1.922 122.531 120.570 0.065 0.000 2.163 135 I HA -0.277 3.892 4.170 -0.000 0.000 0.243 135 I C 2.023 178.190 176.117 0.084 0.000 1.085 135 I CA 1.572 62.914 61.300 0.069 0.000 1.347 135 I CB -0.870 37.159 38.000 0.048 0.000 1.044 135 I HN 0.177 nan 8.210 nan 0.000 0.408 136 K N 0.318 120.761 120.400 0.072 0.000 2.032 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 136 K C 2.142 178.813 176.600 0.119 0.000 1.048 136 K CA 1.400 57.733 56.287 0.076 0.000 0.927 136 K CB -0.287 32.241 32.500 0.047 0.000 0.712 136 K HN 0.157 nan 8.250 nan 0.000 0.441 137 V N 1.897 121.891 119.914 0.132 0.000 2.295 137 V HA -0.253 3.866 4.120 -0.000 0.000 0.246 137 V C 2.314 178.601 176.094 0.322 0.000 1.049 137 V CA 1.635 64.074 62.300 0.232 0.000 1.024 137 V CB -0.446 31.489 31.823 0.187 0.000 0.648 137 V HN 0.256 nan 8.190 nan 0.000 0.447 138 L N -0.635 120.724 121.223 0.228 0.000 2.017 138 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 138 L C 2.695 179.709 176.870 0.240 0.000 1.073 138 L CA 1.928 56.922 54.840 0.255 0.000 0.745 138 L CB -0.567 41.627 42.059 0.224 0.000 0.894 138 L HN 0.364 nan 8.230 nan 0.000 0.432 139 Q N -0.218 119.684 119.800 0.170 0.000 2.077 139 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 139 Q C 2.415 178.509 176.000 0.157 0.000 0.989 139 Q CA 1.888 57.770 55.803 0.132 0.000 0.853 139 Q CB -0.051 28.745 28.738 0.096 0.000 0.907 139 Q HN 0.299 nan 8.270 nan 0.000 0.418 140 R N -0.220 120.407 120.500 0.211 0.000 2.075 140 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 140 R C 2.293 178.747 176.300 0.257 0.000 1.126 140 R CA 1.093 57.354 56.100 0.268 0.000 0.963 140 R CB -0.248 30.255 30.300 0.339 0.000 0.858 140 R HN 0.266 nan 8.270 nan 0.000 0.435 141 L N 0.878 122.189 121.223 0.148 0.000 2.046 141 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 141 L C 2.319 179.187 176.870 -0.003 0.000 1.077 141 L CA 2.324 56.968 54.840 -0.326 0.000 0.747 141 L CB -0.644 41.076 42.059 -0.564 0.000 0.896 141 L HN 0.299 nan 8.230 nan 0.000 0.432 142 S N -1.173 114.648 115.700 0.202 0.000 2.383 142 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 142 S C 2.089 176.760 174.600 0.118 0.000 1.026 142 S CA 1.352 59.682 58.200 0.217 0.000 0.981 142 S CB -0.910 62.357 63.200 0.111 0.000 0.818 142 S HN 0.466 nan 8.310 nan 0.000 0.472 143 I N 2.464 123.091 120.570 0.094 0.000 2.252 143 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 143 I C 3.071 179.218 176.117 0.050 0.000 1.102 143 I CA 1.124 62.463 61.300 0.064 0.000 1.385 143 I CB -0.638 37.399 38.000 0.061 0.000 1.064 143 I HN 0.414 nan 8.210 nan 0.000 0.414 144 A N -0.159 122.697 122.820 0.059 0.000 1.972 144 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 144 A C 2.411 180.010 177.584 0.025 0.000 1.169 144 A CA 2.209 54.273 52.037 0.046 0.000 0.635 144 A CB -0.483 18.552 19.000 0.059 0.000 0.810 144 A HN 0.411 nan 8.150 nan 0.000 0.446 145 S N -0.993 114.727 115.700 0.034 0.000 2.492 145 S HA 0.279 4.749 4.470 -0.000 0.000 0.218 145 S C 1.311 175.973 174.600 0.104 0.000 1.016 145 S CA 0.198 58.438 58.200 0.067 0.000 0.916 145 S CB 0.064 63.321 63.200 0.095 0.000 0.791 145 S HN 0.744 nan 8.310 nan 0.000 0.513 146 G N 1.390 110.249 108.800 0.100 0.000 2.504 146 G HA2 0.240 4.200 3.960 -0.000 0.000 0.257 146 G HA3 0.240 4.200 3.960 -0.000 0.000 0.257 146 G C 0.502 175.475 174.900 0.121 0.000 1.451 146 G CA -0.066 45.115 45.100 0.135 0.000 1.059 146 G HN 0.604 nan 8.290 nan 0.000 0.550 147 H N -2.317 116.776 119.070 0.037 0.000 2.456 147 H HA -0.037 4.519 4.556 -0.000 0.000 0.296 147 H C 1.806 177.149 175.328 0.025 0.000 1.079 147 H CA 1.554 57.619 56.048 0.029 0.000 1.322 147 H CB -0.157 29.618 29.762 0.022 0.000 1.388 147 H HN 0.330 nan 8.280 nan 0.000 0.538 148 V N -2.195 117.459 119.914 -0.433 0.000 3.542 148 V HA 0.547 4.667 4.120 -0.000 0.000 0.296 148 V C 0.929 176.954 176.094 -0.115 0.000 1.364 148 V CA 0.250 62.372 62.300 -0.297 0.000 1.118 148 V CB 0.196 31.799 31.823 -0.366 0.000 0.972 148 V HN 0.587 nan 8.190 nan 0.000 0.430 149 G N -0.487 108.278 108.800 -0.058 0.000 3.407 149 G HA2 0.274 4.234 3.960 -0.000 0.000 0.187 149 G HA3 0.274 4.234 3.960 -0.000 0.000 0.187 149 G C 0.726 175.630 174.900 0.006 0.000 1.262 149 G CA 0.109 45.203 45.100 -0.010 0.000 0.808 149 G HN 0.119 nan 8.290 nan 0.000 0.687 150 M N 0.440 120.051 119.600 0.018 0.000 2.082 150 M HA -0.120 4.360 4.480 -0.000 0.000 0.258 150 M C 2.413 178.720 176.300 0.012 0.000 1.069 150 M CA 2.660 57.965 55.300 0.008 0.000 1.102 150 M CB -0.230 32.371 32.600 0.001 0.000 1.336 150 M HN 0.322 nan 8.290 nan 0.000 0.404 151 V N -0.191 119.750 119.914 0.046 0.000 2.548 151 V HA 0.000 4.120 4.120 -0.000 0.000 0.249 151 V C 2.073 178.197 176.094 0.050 0.000 1.055 151 V CA 2.087 64.422 62.300 0.058 0.000 1.065 151 V CB -1.484 30.407 31.823 0.113 0.000 0.681 151 V HN 0.601 nan 8.190 nan 0.000 0.462 152 G N 0.234 109.061 108.800 0.046 0.000 2.422 152 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 152 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 152 G C 1.547 176.452 174.900 0.009 0.000 1.146 152 G CA 0.780 45.899 45.100 0.032 0.000 0.769 152 G HN 0.761 nan 8.290 nan 0.000 0.547 153 G N -0.476 108.323 108.800 -0.001 0.000 2.408 153 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 153 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 153 G C 1.797 176.685 174.900 -0.020 0.000 1.150 153 G CA 0.849 45.939 45.100 -0.016 0.000 0.776 153 G HN 0.314 nan 8.290 nan 0.000 0.542 154 Q N -0.390 119.403 119.800 -0.011 0.000 2.124 154 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 154 Q C 2.688 178.685 176.000 -0.005 0.000 0.977 154 Q CA 0.706 56.502 55.803 -0.012 0.000 0.850 154 Q CB -0.287 28.445 28.738 -0.010 0.000 0.901 154 Q HN 0.328 nan 8.270 nan 0.000 0.429 155 M N -0.100 119.504 119.600 0.007 0.000 2.059 155 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 155 M C 2.172 178.469 176.300 -0.005 0.000 1.072 155 M CA 1.025 56.331 55.300 0.009 0.000 1.117 155 M CB -1.108 31.506 32.600 0.023 0.000 1.320 155 M HN 0.208 nan 8.290 nan 0.000 0.408 156 L N 0.949 122.165 121.223 -0.012 0.000 2.043 156 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 156 L C 2.029 178.874 176.870 -0.042 0.000 1.075 156 L CA 2.083 56.906 54.840 -0.027 0.000 0.752 156 L CB -1.117 40.921 42.059 -0.036 0.000 0.891 156 L HN 0.283 nan 8.230 nan 0.000 0.432 157 D N -1.266 119.107 120.400 -0.046 0.000 2.092 157 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 157 D C 2.166 178.446 176.300 -0.034 0.000 0.994 157 D CA 1.392 55.361 54.000 -0.052 0.000 0.828 157 D CB 0.026 40.800 40.800 -0.044 0.000 0.963 157 D HN 0.213 nan 8.370 nan 0.000 0.450 158 M N 0.093 119.679 119.600 -0.022 0.000 2.132 158 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 158 M C 2.263 178.555 176.300 -0.015 0.000 1.065 158 M CA 1.069 56.360 55.300 -0.015 0.000 1.122 158 M CB -0.996 31.599 32.600 -0.009 0.000 1.365 158 M HN 0.199 nan 8.290 nan 0.000 0.411 159 Q N -0.030 119.761 119.800 -0.015 0.000 2.135 159 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 159 Q C 1.689 177.678 176.000 -0.019 0.000 0.981 159 Q CA 1.745 57.539 55.803 -0.015 0.000 0.856 159 Q CB 0.154 28.884 28.738 -0.013 0.000 0.902 159 Q HN 0.397 nan 8.270 nan 0.000 0.425 160 S N 0.453 116.136 115.700 -0.028 0.000 2.562 160 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 160 S C 0.102 174.685 174.600 -0.028 0.000 0.975 160 S CA -0.080 58.100 58.200 -0.034 0.000 0.918 160 S CB -0.028 63.140 63.200 -0.052 0.000 0.772 160 S HN 0.381 nan 8.310 nan 0.000 0.531 161 E N 1.139 121.326 120.200 -0.022 0.000 2.480 161 E HA 0.243 4.593 4.350 -0.000 0.000 0.258 161 E C 1.037 177.630 176.600 -0.012 0.000 0.984 161 E CA 0.596 56.987 56.400 -0.015 0.000 0.930 161 E CB -0.138 29.555 29.700 -0.011 0.000 0.936 161 E HN 0.327 nan 8.360 nan 0.000 0.466 162 G N 3.624 112.417 108.800 -0.010 0.000 2.203 162 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 162 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 162 G C -0.174 174.720 174.900 -0.010 0.000 1.012 162 G CA 0.346 45.441 45.100 -0.008 0.000 0.749 162 G HN 0.488 nan 8.290 nan 0.000 0.512 163 Q N -0.621 119.170 119.800 -0.015 0.000 2.301 163 Q HA 0.528 4.868 4.340 -0.000 0.000 0.267 163 Q C -2.659 173.329 176.000 -0.020 0.000 1.035 163 Q CA -1.979 53.815 55.803 -0.016 0.000 0.856 163 Q CB 2.187 30.914 28.738 -0.018 0.000 1.337 163 Q HN 0.219 nan 8.270 nan 0.000 0.450 164 P HA 0.296 nan 4.420 nan 0.000 0.258 164 P C -0.429 176.856 177.300 -0.025 0.000 1.647 164 P CA -0.310 62.778 63.100 -0.020 0.000 1.099 164 P CB -0.324 31.368 31.700 -0.013 0.000 1.604 165 I N -0.148 120.401 120.570 -0.036 0.000 2.612 165 I HA 0.484 4.653 4.170 -0.000 0.000 0.295 165 I C 0.422 176.512 176.117 -0.045 0.000 1.011 165 I CA -1.046 60.229 61.300 -0.042 0.000 1.326 165 I CB 0.661 38.627 38.000 -0.057 0.000 1.427 165 I HN 0.070 nan 8.210 nan 0.000 0.537 166 D N 3.562 123.940 120.400 -0.037 0.000 2.414 166 D HA 0.043 4.683 4.640 -0.000 0.000 0.251 166 D C 0.687 176.959 176.300 -0.046 0.000 1.252 166 D CA -0.513 53.468 54.000 -0.032 0.000 0.999 166 D CB 0.729 41.520 40.800 -0.016 0.000 1.093 166 D HN 0.610 nan 8.370 nan 0.000 0.515 167 L N -0.428 120.777 121.223 -0.029 0.000 2.156 167 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 167 L C 2.032 178.899 176.870 -0.005 0.000 1.095 167 L CA 1.502 56.324 54.840 -0.030 0.000 0.770 167 L CB -0.816 41.252 42.059 0.016 0.000 0.914 167 L HN 0.548 nan 8.230 nan 0.000 0.439 168 E N -1.932 118.273 120.200 0.009 0.000 2.106 168 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 168 E C 1.794 178.394 176.600 -0.000 0.000 0.984 168 E CA 1.602 58.017 56.400 0.024 0.000 0.806 168 E CB -0.708 29.007 29.700 0.024 0.000 0.750 168 E HN 0.432 nan 8.360 nan 0.000 0.458 169 T N 2.577 117.114 114.554 -0.029 0.000 2.674 169 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 169 T C 1.875 176.514 174.700 -0.101 0.000 1.039 169 T CA 0.655 62.723 62.100 -0.053 0.000 1.150 169 T CB -0.282 68.553 68.868 -0.055 0.000 0.864 169 T HN 0.090 nan 8.240 nan 0.000 0.427 170 L N 1.050 122.189 121.223 -0.139 0.000 2.043 170 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 170 L C 2.429 179.167 176.870 -0.220 0.000 1.075 170 L CA 2.035 56.724 54.840 -0.252 0.000 0.752 170 L CB -0.557 41.325 42.059 -0.296 0.000 0.891 170 L HN 0.444 nan 8.230 nan 0.000 0.432 171 E N -1.062 119.114 120.200 -0.041 0.000 2.107 171 E HA -0.265 4.084 4.350 -0.000 0.000 0.191 171 E C 1.986 178.633 176.600 0.079 0.000 0.982 171 E CA 1.067 57.535 56.400 0.113 0.000 0.809 171 E CB -0.079 29.739 29.700 0.198 0.000 0.756 171 E HN 0.301 nan 8.360 nan 0.000 0.459 172 M N 0.943 120.557 119.600 0.024 0.000 2.080 172 M HA -0.171 4.308 4.480 -0.000 0.000 0.260 172 M C 1.852 178.137 176.300 -0.024 0.000 1.068 172 M CA 1.548 56.856 55.300 0.013 0.000 1.109 172 M CB -0.195 32.402 32.600 -0.005 0.000 1.342 172 M HN 0.063 nan 8.290 nan 0.000 0.405 173 I N -1.088 119.416 120.570 -0.111 0.000 2.179 173 I HA -0.351 3.819 4.170 -0.000 0.000 0.242 173 I C 2.072 178.123 176.117 -0.109 0.000 1.088 173 I CA 1.749 62.951 61.300 -0.163 0.000 1.357 173 I CB -0.631 37.188 38.000 -0.301 0.000 1.051 173 I HN 0.418 nan 8.210 nan 0.000 0.409 174 H N -0.055 119.020 119.070 0.008 0.000 2.436 174 H HA -0.103 4.453 4.556 -0.000 0.000 0.294 174 H C 2.233 177.552 175.328 -0.016 0.000 1.048 174 H CA 0.856 56.904 56.048 -0.000 0.000 1.353 174 H CB 0.115 29.911 29.762 0.056 0.000 1.414 174 H HN 0.184 nan 8.280 nan 0.000 0.536 175 K N 0.994 121.472 120.400 0.131 0.000 2.057 175 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 175 K C 1.917 178.560 176.600 0.070 0.000 1.049 175 K CA 1.966 58.317 56.287 0.107 0.000 0.931 175 K CB 0.034 32.643 32.500 0.181 0.000 0.714 175 K HN 0.421 nan 8.250 nan 0.000 0.440 176 T N -1.587 112.995 114.554 0.046 0.000 2.925 176 T HA -0.006 4.344 4.350 -0.000 0.000 0.245 176 T C 2.011 176.716 174.700 0.010 0.000 1.025 176 T CA 0.789 62.902 62.100 0.023 0.000 1.149 176 T CB -0.179 68.692 68.868 0.006 0.000 0.866 176 T HN 0.220 nan 8.240 nan 0.000 0.437 177 K N 1.028 121.430 120.400 0.004 0.000 2.057 177 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 177 K C 1.991 178.575 176.600 -0.028 0.000 1.049 177 K CA 1.789 58.071 56.287 -0.008 0.000 0.931 177 K CB -0.194 32.304 32.500 -0.004 0.000 0.714 177 K HN 0.373 nan 8.250 nan 0.000 0.440 178 T N -1.468 113.064 114.554 -0.036 0.000 3.071 178 T HA 0.110 4.460 4.350 -0.000 0.000 0.239 178 T C 1.603 176.236 174.700 -0.110 0.000 0.997 178 T CA 0.486 62.505 62.100 -0.136 0.000 1.134 178 T CB 0.265 68.985 68.868 -0.246 0.000 0.928 178 T HN 0.403 nan 8.240 nan 0.000 0.453 179 G N 1.101 109.871 108.800 -0.050 0.000 2.484 179 G HA2 0.100 4.060 3.960 -0.000 0.000 0.218 179 G HA3 0.100 4.060 3.960 -0.000 0.000 0.218 179 G C 1.686 176.602 174.900 0.026 0.000 1.130 179 G CA 0.876 45.962 45.100 -0.022 0.000 0.784 179 G HN 0.530 nan 8.290 nan 0.000 0.543 180 A N 0.699 123.540 122.820 0.036 0.000 1.930 180 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 180 A C 2.367 180.012 177.584 0.102 0.000 1.175 180 A CA 0.878 52.956 52.037 0.067 0.000 0.627 180 A CB -0.310 18.720 19.000 0.051 0.000 0.815 180 A HN 0.336 nan 8.150 nan 0.000 0.443 181 L N -0.640 120.626 121.223 0.071 0.000 2.046 181 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 181 L C 2.593 179.558 176.870 0.159 0.000 1.077 181 L CA 1.142 56.049 54.840 0.112 0.000 0.747 181 L CB -0.687 41.398 42.059 0.044 0.000 0.896 181 L HN 0.385 nan 8.230 nan 0.000 0.432 182 L N -0.641 120.632 121.223 0.084 0.000 2.012 182 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 182 L C 2.623 179.541 176.870 0.080 0.000 1.073 182 L CA 1.679 56.566 54.840 0.079 0.000 0.748 182 L CB -0.842 41.252 42.059 0.057 0.000 0.891 182 L HN 0.270 nan 8.230 nan 0.000 0.431 183 T N -0.457 114.148 114.554 0.086 0.000 2.867 183 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 183 T C 1.558 176.313 174.700 0.093 0.000 1.057 183 T CA 1.262 63.411 62.100 0.082 0.000 1.136 183 T CB -0.342 68.581 68.868 0.091 0.000 0.874 183 T HN 0.268 nan 8.240 nan 0.000 0.466 184 F N 2.329 122.293 119.950 0.023 0.000 2.095 184 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 184 F C 2.436 178.247 175.800 0.020 0.000 1.104 184 F CA 1.171 59.184 58.000 0.022 0.000 1.232 184 F CB -0.587 38.424 39.000 0.018 0.000 0.987 184 F HN 0.147 nan 8.300 nan 0.000 0.475 185 A N 0.265 123.070 122.820 -0.024 0.000 1.873 185 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 185 A C 2.361 179.843 177.584 -0.170 0.000 1.193 185 A CA 2.777 54.751 52.037 -0.105 0.000 0.629 185 A CB -1.720 17.307 19.000 0.045 0.000 0.826 185 A HN 0.594 nan 8.150 nan 0.000 0.447 186 V N -1.923 117.944 119.914 -0.078 0.000 2.591 186 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 186 V C 2.106 178.134 176.094 -0.111 0.000 1.053 186 V CA 2.167 64.434 62.300 -0.055 0.000 1.068 186 V CB -0.496 31.365 31.823 0.064 0.000 0.689 186 V HN 0.428 nan 8.190 nan 0.000 0.462 187 M N 1.653 121.171 119.600 -0.135 0.000 2.334 187 M HA 0.025 4.505 4.480 -0.000 0.000 0.266 187 M C 2.598 178.773 176.300 -0.209 0.000 1.082 187 M CA 1.880 57.103 55.300 -0.129 0.000 1.141 187 M CB -1.403 31.158 32.600 -0.065 0.000 1.380 187 M HN 0.772 nan 8.290 nan 0.000 0.440 188 S N 1.092 116.540 115.700 -0.420 0.000 2.370 188 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 188 S C 2.141 176.587 174.600 -0.256 0.000 1.033 188 S CA 1.459 59.382 58.200 -0.463 0.000 1.011 188 S CB -0.709 61.881 63.200 -1.017 0.000 0.852 188 S HN 0.408 nan 8.310 nan 0.000 0.457 189 A N 2.342 125.024 122.820 -0.231 0.000 1.877 189 A HA 0.285 4.605 4.320 -0.000 0.000 0.216 189 A C 2.613 180.125 177.584 -0.121 0.000 1.186 189 A CA 1.923 53.876 52.037 -0.140 0.000 0.620 189 A CB -1.609 17.321 19.000 -0.116 0.000 0.822 189 A HN 0.991 nan 8.150 nan 0.000 0.443 190 A N -0.238 122.504 122.820 -0.130 0.000 1.978 190 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 190 A C 1.775 179.306 177.584 -0.088 0.000 1.170 190 A CA 2.044 54.008 52.037 -0.121 0.000 0.636 190 A CB -0.552 18.383 19.000 -0.108 0.000 0.810 190 A HN 0.470 nan 8.150 nan 0.000 0.448 191 D N -0.263 120.088 120.400 -0.082 0.000 2.123 191 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 191 D C 1.826 178.103 176.300 -0.038 0.000 0.976 191 D CA 0.946 54.916 54.000 -0.051 0.000 0.831 191 D CB -0.263 40.510 40.800 -0.046 0.000 0.974 191 D HN 0.507 nan 8.370 nan 0.000 0.469 192 I N 1.026 121.567 120.570 -0.049 0.000 2.226 192 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 192 I C 2.317 178.421 176.117 -0.022 0.000 1.100 192 I CA 1.013 62.295 61.300 -0.030 0.000 1.374 192 I CB -0.110 37.870 38.000 -0.034 0.000 1.057 192 I HN -0.088 nan 8.210 nan 0.000 0.413 193 A N -0.225 122.573 122.820 -0.037 0.000 2.119 193 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 193 A C 1.336 178.917 177.584 -0.006 0.000 1.153 193 A CA 0.957 52.979 52.037 -0.025 0.000 0.692 193 A CB -0.627 18.334 19.000 -0.064 0.000 0.799 193 A HN 0.670 nan 8.150 nan 0.000 0.458 194 N N -0.870 117.822 118.700 -0.013 0.000 2.754 194 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 194 N C 0.093 175.614 175.510 0.019 0.000 1.093 194 N CA 0.162 53.214 53.050 0.004 0.000 0.699 194 N CB -1.507 36.990 38.487 0.016 0.000 1.016 194 N HN 0.631 nan 8.380 nan 0.000 0.552 195 V N -1.152 118.758 119.914 -0.007 0.000 3.185 195 V HA 0.283 4.403 4.120 -0.000 0.000 0.305 195 V C 0.896 177.011 176.094 0.035 0.000 1.090 195 V CA -0.093 62.217 62.300 0.017 0.000 1.107 195 V CB 1.088 32.842 31.823 -0.116 0.000 1.061 195 V HN 0.290 nan 8.190 nan 0.000 0.480 196 D N 0.829 121.277 120.400 0.081 0.000 2.344 196 D HA 0.025 4.665 4.640 -0.000 0.000 0.244 196 D C 0.583 176.912 176.300 0.049 0.000 1.134 196 D CA -0.191 53.851 54.000 0.069 0.000 0.930 196 D CB 0.937 41.792 40.800 0.091 0.000 1.175 196 D HN 0.619 nan 8.370 nan 0.000 0.437 197 D N 0.443 120.864 120.400 0.035 0.000 2.133 197 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 197 D C 1.800 178.109 176.300 0.015 0.000 1.001 197 D CA 2.647 56.657 54.000 0.017 0.000 0.844 197 D CB -0.439 40.368 40.800 0.012 0.000 0.944 197 D HN 0.711 nan 8.370 nan 0.000 0.447 198 T N -0.702 113.877 114.554 0.042 0.000 2.904 198 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 198 T C 1.938 176.723 174.700 0.142 0.000 1.059 198 T CA 1.856 63.985 62.100 0.049 0.000 1.137 198 T CB -0.251 68.672 68.868 0.092 0.000 0.879 198 T HN -0.018 nan 8.240 nan 0.000 0.467 199 T N 1.571 116.228 114.554 0.172 0.000 2.788 199 T HA 0.000 4.350 4.350 -0.000 0.000 0.268 199 T C 1.966 176.709 174.700 0.072 0.000 1.044 199 T CA 1.252 63.457 62.100 0.175 0.000 1.139 199 T CB -0.200 68.730 68.868 0.103 0.000 0.867 199 T HN 0.482 nan 8.240 nan 0.000 0.454 200 K N 0.870 121.280 120.400 0.017 0.000 2.032 200 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 200 K C 2.490 179.082 176.600 -0.013 0.000 1.048 200 K CA 1.190 57.470 56.287 -0.012 0.000 0.927 200 K CB -0.131 32.359 32.500 -0.017 0.000 0.712 200 K HN 0.288 nan 8.250 nan 0.000 0.441 201 E N 1.022 121.187 120.200 -0.058 0.000 2.058 201 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 201 E C 1.699 178.226 176.600 -0.121 0.000 0.997 201 E CA 1.762 58.083 56.400 -0.131 0.000 0.801 201 E CB -0.096 29.453 29.700 -0.251 0.000 0.746 201 E HN 0.509 nan 8.360 nan 0.000 0.450 202 H N -0.132 118.962 119.070 0.040 0.000 2.428 202 H HA 0.044 4.600 4.556 -0.000 0.000 0.296 202 H C 2.242 177.621 175.328 0.086 0.000 1.062 202 H CA 1.205 57.289 56.048 0.061 0.000 1.350 202 H CB 0.053 29.838 29.762 0.039 0.000 1.403 202 H HN 0.109 nan 8.280 nan 0.000 0.533 203 L N 0.226 121.538 121.223 0.148 0.000 2.109 203 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 203 L C 2.425 179.406 176.870 0.184 0.000 1.086 203 L CA 0.928 55.843 54.840 0.125 0.000 0.760 203 L CB -0.163 41.903 42.059 0.011 0.000 0.910 203 L HN 0.348 nan 8.230 nan 0.000 0.437 204 E N 0.078 120.342 120.200 0.107 0.000 2.012 204 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 204 E C 2.281 178.951 176.600 0.117 0.000 1.007 204 E CA 1.914 58.365 56.400 0.084 0.000 0.816 204 E CB -0.083 29.634 29.700 0.028 0.000 0.762 204 E HN 0.408 nan 8.360 nan 0.000 0.451 205 S N 0.595 116.370 115.700 0.124 0.000 2.374 205 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 205 S C 1.794 176.555 174.600 0.268 0.000 1.037 205 S CA 1.651 59.956 58.200 0.175 0.000 1.024 205 S CB -0.731 62.608 63.200 0.232 0.000 0.861 205 S HN 0.401 nan 8.310 nan 0.000 0.456 206 Y N 3.236 123.632 120.300 0.161 0.000 2.114 206 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 206 Y C 2.672 178.621 175.900 0.081 0.000 1.165 206 Y CA 1.979 60.155 58.100 0.126 0.000 1.148 206 Y CB -0.733 37.762 38.460 0.059 0.000 0.972 206 Y HN 0.374 nan 8.280 nan 0.000 0.504 207 S N -0.688 114.999 115.700 -0.022 0.000 2.383 207 S HA -0.298 4.172 4.470 -0.000 0.000 0.227 207 S C 2.008 176.528 174.600 -0.133 0.000 1.026 207 S CA 1.104 59.213 58.200 -0.152 0.000 0.981 207 S CB -1.515 61.709 63.200 0.040 0.000 0.818 207 S HN 0.726 nan 8.310 nan 0.000 0.472 208 Y N 2.643 122.844 120.300 -0.165 0.000 2.097 208 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 208 Y C 2.683 178.417 175.900 -0.277 0.000 1.152 208 Y CA 2.289 60.259 58.100 -0.217 0.000 1.136 208 Y CB -0.630 37.667 38.460 -0.271 0.000 0.975 208 Y HN 0.347 nan 8.280 nan 0.000 0.498 209 H N -0.430 118.509 119.070 -0.218 0.000 2.357 209 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 209 H C 2.268 177.375 175.328 -0.369 0.000 1.082 209 H CA 1.635 57.492 56.048 -0.318 0.000 1.342 209 H CB -0.611 29.122 29.762 -0.049 0.000 1.389 209 H HN 0.435 nan 8.280 nan 0.000 0.511 210 L N 0.941 121.984 121.223 -0.299 0.000 2.042 210 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 210 L C 2.516 179.351 176.870 -0.060 0.000 1.076 210 L CA 1.979 56.622 54.840 -0.328 0.000 0.749 210 L CB -0.876 40.751 42.059 -0.720 0.000 0.893 210 L HN 0.251 nan 8.230 nan 0.000 0.432 211 G N -0.965 107.747 108.800 -0.146 0.000 2.418 211 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 211 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 211 G C 1.439 176.263 174.900 -0.127 0.000 1.158 211 G CA 0.988 46.054 45.100 -0.056 0.000 0.771 211 G HN 0.314 nan 8.290 nan 0.000 0.545 212 M N 0.264 119.617 119.600 -0.413 0.000 2.229 212 M HA 0.119 4.599 4.480 -0.000 0.000 0.264 212 M C 2.633 178.757 176.300 -0.294 0.000 1.063 212 M CA 0.825 55.830 55.300 -0.491 0.000 1.114 212 M CB -1.122 30.814 32.600 -1.108 0.000 1.387 212 M HN 0.261 nan 8.290 nan 0.000 0.420 213 M N -0.999 118.513 119.600 -0.147 0.000 2.082 213 M HA -0.262 4.218 4.480 -0.000 0.000 0.258 213 M C 2.251 178.556 176.300 0.009 0.000 1.069 213 M CA 1.865 57.186 55.300 0.035 0.000 1.102 213 M CB -0.833 31.892 32.600 0.208 0.000 1.336 213 M HN 0.146 nan 8.290 nan 0.000 0.404 214 F N 1.106 120.982 119.950 -0.124 0.000 2.043 214 F HA -0.368 4.159 4.527 -0.000 0.000 0.297 214 F C 2.711 178.323 175.800 -0.313 0.000 1.118 214 F CA 1.652 59.450 58.000 -0.337 0.000 1.202 214 F CB -0.033 38.794 39.000 -0.289 0.000 0.965 214 F HN 0.158 nan 8.300 nan 0.000 0.482 215 Q N 0.138 119.982 119.800 0.074 0.000 2.212 215 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 215 Q C 2.350 178.273 176.000 -0.129 0.000 0.950 215 Q CA 1.186 56.940 55.803 -0.081 0.000 0.863 215 Q CB -0.208 28.233 28.738 -0.494 0.000 0.944 215 Q HN 0.557 nan 8.270 nan 0.000 0.465 216 I N 1.080 121.483 120.570 -0.278 0.000 2.127 216 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 216 I C 2.596 178.577 176.117 -0.227 0.000 1.075 216 I CA 1.262 62.324 61.300 -0.397 0.000 1.334 216 I CB -0.401 37.292 38.000 -0.512 0.000 1.040 216 I HN 0.157 nan 8.210 nan 0.000 0.405 217 K N 1.164 121.435 120.400 -0.214 0.000 2.044 217 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 217 K C 1.613 178.063 176.600 -0.249 0.000 1.049 217 K CA 2.537 58.678 56.287 -0.242 0.000 0.927 217 K CB -0.308 32.033 32.500 -0.264 0.000 0.713 217 K HN 0.253 nan 8.250 nan 0.000 0.443 218 D N 0.578 120.857 120.400 -0.202 0.000 2.117 218 D HA -0.136 4.503 4.640 -0.000 0.000 0.197 218 D C 1.639 177.870 176.300 -0.117 0.000 0.987 218 D CA 1.338 55.249 54.000 -0.149 0.000 0.829 218 D CB -0.035 40.720 40.800 -0.074 0.000 0.961 218 D HN 0.253 nan 8.370 nan 0.000 0.460 219 D N -0.205 120.148 120.400 -0.077 0.000 2.097 219 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 219 D C 2.263 178.482 176.300 -0.135 0.000 0.989 219 D CA 0.528 54.506 54.000 -0.036 0.000 0.827 219 D CB -0.277 40.578 40.800 0.092 0.000 0.966 219 D HN 0.238 nan 8.370 nan 0.000 0.456 220 L N 0.370 121.441 121.223 -0.253 0.000 1.989 220 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 220 L C 2.671 179.092 176.870 -0.748 0.000 1.071 220 L CA 0.785 55.303 54.840 -0.538 0.000 0.749 220 L CB -0.377 41.289 42.059 -0.655 0.000 0.890 220 L HN 0.047 nan 8.230 nan 0.000 0.431 221 L N -0.543 120.365 121.223 -0.524 0.000 2.079 221 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 221 L C 2.199 178.985 176.870 -0.140 0.000 1.081 221 L CA 1.093 55.750 54.840 -0.305 0.000 0.752 221 L CB -0.545 41.404 42.059 -0.184 0.000 0.896 221 L HN 0.340 nan 8.230 nan 0.000 0.433 222 D N -1.129 119.199 120.400 -0.121 0.000 2.178 222 D HA -0.194 4.446 4.640 -0.000 0.000 0.202 222 D C 2.151 178.439 176.300 -0.020 0.000 0.974 222 D CA 1.367 55.338 54.000 -0.049 0.000 0.841 222 D CB -0.204 40.577 40.800 -0.032 0.000 0.953 222 D HN 0.446 nan 8.370 nan 0.000 0.478 223 C N 0.198 119.471 119.300 -0.045 0.000 2.500 223 C HA -0.107 4.353 4.460 -0.000 0.000 0.279 223 C C 2.543 177.619 174.990 0.143 0.000 1.288 223 C CA 0.134 59.169 59.018 0.028 0.000 1.710 223 C CB -1.352 26.399 27.740 0.018 0.000 2.052 223 C HN 0.222 nan 8.230 nan 0.000 0.488 224 Y N 2.024 122.316 120.300 -0.014 0.000 2.151 224 Y HA -0.016 4.533 4.550 -0.000 0.000 0.284 224 Y C 2.841 178.730 175.900 -0.018 0.000 1.166 224 Y CA 1.421 59.509 58.100 -0.020 0.000 1.163 224 Y CB -1.710 36.730 38.460 -0.033 0.000 0.974 224 Y HN 0.461 nan 8.280 nan 0.000 0.511 225 G N -0.126 108.762 108.800 0.147 0.000 2.440 225 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 225 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 225 G C 1.405 176.336 174.900 0.052 0.000 1.154 225 G CA 1.276 46.419 45.100 0.072 0.000 0.767 225 G HN 0.311 nan 8.290 nan 0.000 0.552 226 D N 0.385 120.817 120.400 0.053 0.000 2.178 226 D HA -0.031 4.608 4.640 -0.000 0.000 0.202 226 D C 2.381 178.704 176.300 0.037 0.000 0.974 226 D CA 0.701 54.724 54.000 0.038 0.000 0.841 226 D CB -0.154 40.667 40.800 0.035 0.000 0.953 226 D HN 0.458 nan 8.370 nan 0.000 0.478 227 E N 0.850 121.081 120.200 0.052 0.000 2.058 227 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 227 E C 0.866 177.477 176.600 0.017 0.000 0.997 227 E CA 0.630 57.052 56.400 0.035 0.000 0.801 227 E CB 0.005 29.729 29.700 0.041 0.000 0.746 227 E HN 0.131 nan 8.360 nan 0.000 0.450 228 A N 2.249 125.080 122.820 0.018 0.000 2.498 228 A HA 0.076 4.396 4.320 -0.000 0.000 0.239 228 A C 0.074 177.663 177.584 0.008 0.000 1.068 228 A CA -0.407 51.635 52.037 0.007 0.000 0.766 228 A CB 0.046 19.051 19.000 0.008 0.000 1.003 228 A HN 0.164 nan 8.150 nan 0.000 0.497 244 T N 1.978 116.518 114.554 -0.024 0.000 2.716 244 T HA 0.557 4.907 4.350 -0.000 0.000 0.286 244 T C 0.512 175.189 174.700 -0.038 0.000 1.052 244 T CA -0.630 61.465 62.100 -0.008 0.000 1.024 244 T CB 0.409 69.312 68.868 0.058 0.000 1.349 244 T HN 0.455 nan 8.240 nan 0.000 0.525 245 Y N 0.139 120.480 120.300 0.068 0.000 2.200 245 Y HA -0.017 4.533 4.550 -0.000 0.000 0.290 245 Y C 2.874 178.797 175.900 0.038 0.000 1.137 245 Y CA 1.943 60.079 58.100 0.060 0.000 1.163 245 Y CB -0.164 38.328 38.460 0.054 0.000 0.988 245 Y HN 0.507 nan 8.280 nan 0.000 0.518 246 V N -1.213 118.803 119.914 0.169 0.000 2.719 246 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 246 V C 2.058 178.194 176.094 0.071 0.000 1.065 246 V CA 1.982 64.343 62.300 0.102 0.000 1.086 246 V CB -0.584 31.277 31.823 0.064 0.000 0.700 246 V HN 0.450 nan 8.190 nan 0.000 0.467 247 S N -0.441 115.291 115.700 0.053 0.000 2.489 247 S HA 0.069 4.538 4.470 -0.000 0.000 0.228 247 S C 1.754 176.369 174.600 0.025 0.000 0.995 247 S CA 1.460 59.679 58.200 0.032 0.000 0.934 247 S CB -0.359 62.852 63.200 0.018 0.000 0.771 247 S HN 0.624 nan 8.310 nan 0.000 0.522 248 L N -0.664 120.576 121.223 0.028 0.000 2.316 248 L HA 0.337 4.677 4.340 -0.000 0.000 0.207 248 L C 1.663 178.560 176.870 0.044 0.000 1.070 248 L CA 0.250 55.103 54.840 0.021 0.000 0.820 248 L CB -0.009 42.045 42.059 -0.007 0.000 0.992 248 L HN 0.280 nan 8.230 nan 0.000 0.466 249 L N -0.816 120.451 121.223 0.074 0.000 2.701 249 L HA 0.428 4.768 4.340 -0.000 0.000 0.238 249 L C 0.935 177.848 176.870 0.071 0.000 1.106 249 L CA 0.505 55.396 54.840 0.084 0.000 0.898 249 L CB -0.261 41.877 42.059 0.131 0.000 1.188 249 L HN 0.230 nan 8.230 nan 0.000 0.508 250 G N 0.007 108.847 108.800 0.068 0.000 2.860 250 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.553 250 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.553 250 G C 0.835 175.780 174.900 0.075 0.000 1.439 250 G CA 0.215 45.353 45.100 0.062 0.000 0.879 250 G HN 0.132 nan 8.290 nan 0.000 0.545 251 K N -0.514 119.932 120.400 0.075 0.000 2.032 251 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 251 K C 1.930 178.586 176.600 0.093 0.000 1.048 251 K CA 2.150 58.493 56.287 0.093 0.000 0.927 251 K CB -0.193 32.375 32.500 0.114 0.000 0.712 251 K HN 0.567 nan 8.250 nan 0.000 0.441 252 D N -0.846 119.601 120.400 0.078 0.000 2.183 252 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 252 D C 1.788 178.130 176.300 0.069 0.000 0.969 252 D CA 1.024 55.066 54.000 0.071 0.000 0.842 252 D CB -0.127 40.707 40.800 0.055 0.000 0.957 252 D HN 0.407 nan 8.370 nan 0.000 0.484 253 G N 1.280 110.121 108.800 0.069 0.000 2.418 253 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 253 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 253 G C 1.759 176.712 174.900 0.089 0.000 1.158 253 G CA 1.184 46.328 45.100 0.074 0.000 0.771 253 G HN 0.362 nan 8.290 nan 0.000 0.545 254 A N 0.942 123.820 122.820 0.097 0.000 1.858 254 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 254 A C 2.145 179.751 177.584 0.038 0.000 1.190 254 A CA 2.018 54.101 52.037 0.077 0.000 0.617 254 A CB -0.545 18.500 19.000 0.075 0.000 0.827 254 A HN 0.437 nan 8.150 nan 0.000 0.443 255 E N -0.389 119.843 120.200 0.054 0.000 2.130 255 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 255 E C 1.578 178.235 176.600 0.095 0.000 0.998 255 E CA 1.368 57.809 56.400 0.069 0.000 0.806 255 E CB -0.214 29.543 29.700 0.094 0.000 0.738 255 E HN 0.565 nan 8.360 nan 0.000 0.459 256 D N 0.101 120.552 120.400 0.085 0.000 2.117 256 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 256 D C 1.796 178.157 176.300 0.102 0.000 0.987 256 D CA 0.982 55.034 54.000 0.087 0.000 0.829 256 D CB -0.019 40.816 40.800 0.059 0.000 0.961 256 D HN -0.098 nan 8.370 nan 0.000 0.460 257 K N 0.349 120.802 120.400 0.089 0.000 2.026 257 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 257 K C 1.853 178.544 176.600 0.152 0.000 1.048 257 K CA 0.434 56.783 56.287 0.103 0.000 0.929 257 K CB -0.745 31.808 32.500 0.089 0.000 0.713 257 K HN 0.035 nan 8.250 nan 0.000 0.439 258 L N 0.882 122.176 121.223 0.119 0.000 1.971 258 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 258 L C 1.858 178.881 176.870 0.255 0.000 1.072 258 L CA 2.254 57.199 54.840 0.175 0.000 0.758 258 L CB -1.371 40.755 42.059 0.112 0.000 0.889 258 L HN 0.287 nan 8.230 nan 0.000 0.433 259 T N -1.366 113.345 114.554 0.262 0.000 2.759 259 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 259 T C 1.679 176.406 174.700 0.046 0.000 1.042 259 T CA 1.780 63.995 62.100 0.191 0.000 1.140 259 T CB -0.587 68.394 68.868 0.188 0.000 0.864 259 T HN 0.569 nan 8.240 nan 0.000 0.455 260 Y N 1.661 121.927 120.300 -0.057 0.000 2.165 260 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 260 Y C 2.476 178.251 175.900 -0.210 0.000 1.155 260 Y CA 1.526 59.532 58.100 -0.156 0.000 1.164 260 Y CB -0.538 37.794 38.460 -0.213 0.000 0.978 260 Y HN 0.332 nan 8.280 nan 0.000 0.513 261 H N -0.019 118.866 119.070 -0.308 0.000 2.357 261 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 261 H C 2.448 177.599 175.328 -0.295 0.000 1.082 261 H CA 1.518 57.350 56.048 -0.360 0.000 1.342 261 H CB -0.266 29.462 29.762 -0.058 0.000 1.389 261 H HN 0.214 nan 8.280 nan 0.000 0.511 262 R N 1.506 121.964 120.500 -0.070 0.000 2.112 262 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 262 R C 1.289 177.445 176.300 -0.239 0.000 1.137 262 R CA 1.884 57.871 56.100 -0.187 0.000 0.944 262 R CB -0.536 29.500 30.300 -0.439 0.000 0.857 262 R HN 0.318 nan 8.270 nan 0.000 0.435 263 D N -0.095 120.147 120.400 -0.263 0.000 2.144 263 D HA -0.049 4.590 4.640 -0.000 0.000 0.200 263 D C 1.703 177.849 176.300 -0.257 0.000 0.978 263 D CA 1.611 55.474 54.000 -0.228 0.000 0.833 263 D CB -0.262 40.436 40.800 -0.170 0.000 0.961 263 D HN 0.382 nan 8.370 nan 0.000 0.470 264 A N 0.797 123.347 122.820 -0.450 0.000 1.968 264 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 264 A C 2.239 179.655 177.584 -0.281 0.000 1.169 264 A CA 1.713 53.424 52.037 -0.543 0.000 0.638 264 A CB -0.525 17.705 19.000 -1.283 0.000 0.812 264 A HN 0.210 nan 8.150 nan 0.000 0.446 265 A N -0.247 122.465 122.820 -0.180 0.000 1.835 265 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 265 A C 2.185 179.838 177.584 0.116 0.000 1.199 265 A CA 1.888 53.954 52.037 0.050 0.000 0.615 265 A CB -1.213 17.771 19.000 -0.027 0.000 0.838 265 A HN 0.429 nan 8.150 nan 0.000 0.444 266 V N 0.848 120.767 119.914 0.007 0.000 2.324 266 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 266 V C 2.419 178.503 176.094 -0.017 0.000 1.060 266 V CA 2.551 64.844 62.300 -0.011 0.000 1.042 266 V CB -0.934 30.846 31.823 -0.072 0.000 0.650 266 V HN 0.657 nan 8.190 nan 0.000 0.450 267 D N -0.155 120.223 120.400 -0.037 0.000 2.092 267 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 267 D C 2.267 178.574 176.300 0.012 0.000 0.994 267 D CA 1.345 55.330 54.000 -0.025 0.000 0.828 267 D CB -0.113 40.662 40.800 -0.042 0.000 0.963 267 D HN 0.360 nan 8.370 nan 0.000 0.450 268 E N 0.072 120.313 120.200 0.068 0.000 2.118 268 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 268 E C 2.497 179.123 176.600 0.043 0.000 0.992 268 E CA 0.320 56.800 56.400 0.134 0.000 0.804 268 E CB -0.352 29.504 29.700 0.259 0.000 0.741 268 E HN 0.427 nan 8.360 nan 0.000 0.458 269 L N 0.759 121.988 121.223 0.010 0.000 2.042 269 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 269 L C 2.708 179.522 176.870 -0.093 0.000 1.076 269 L CA 1.865 56.651 54.840 -0.091 0.000 0.749 269 L CB -1.054 40.935 42.059 -0.116 0.000 0.893 269 L HN 0.230 nan 8.230 nan 0.000 0.432 270 T N -3.856 110.655 114.554 -0.071 0.000 3.025 270 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 270 T C 1.656 176.289 174.700 -0.111 0.000 1.126 270 T CA 0.912 62.966 62.100 -0.076 0.000 1.105 270 T CB -0.072 68.764 68.868 -0.054 0.000 0.884 270 T HN 0.158 nan 8.240 nan 0.000 0.522 271 Q N -0.033 119.660 119.800 -0.179 0.000 2.392 271 Q HA 0.477 4.817 4.340 -0.000 0.000 0.203 271 Q C 0.252 175.966 176.000 -0.475 0.000 0.917 271 Q CA -0.061 55.539 55.803 -0.338 0.000 0.939 271 Q CB -0.088 28.390 28.738 -0.432 0.000 1.063 271 Q HN 0.631 nan 8.270 nan 0.000 0.516 272 I N 1.971 122.370 120.570 -0.284 0.000 2.556 272 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 272 I C 0.367 176.473 176.117 -0.017 0.000 1.114 272 I CA -0.514 60.713 61.300 -0.121 0.000 1.418 272 I CB 0.587 38.568 38.000 -0.032 0.000 1.394 272 I HN 0.145 nan 8.210 nan 0.000 0.552 273 D N 4.668 125.104 120.400 0.059 0.000 2.449 273 D HA -0.124 4.516 4.640 -0.000 0.000 0.236 273 D C 1.093 177.359 176.300 -0.056 0.000 1.149 273 D CA -0.114 53.886 54.000 -0.001 0.000 0.878 273 D CB 0.809 41.608 40.800 -0.002 0.000 1.198 273 D HN 0.687 nan 8.370 nan 0.000 0.446 274 E N 1.270 121.410 120.200 -0.101 0.000 2.338 274 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 274 E C 1.676 178.180 176.600 -0.161 0.000 1.007 274 E CA 1.084 57.423 56.400 -0.102 0.000 0.849 274 E CB -0.401 29.250 29.700 -0.082 0.000 0.774 274 E HN 0.732 nan 8.360 nan 0.000 0.506 275 Q N 0.362 119.978 119.800 -0.307 0.000 2.364 275 Q HA -0.078 4.262 4.340 -0.000 0.000 0.207 275 Q C -0.429 175.299 176.000 -0.453 0.000 0.970 275 Q CA 0.435 55.986 55.803 -0.420 0.000 0.888 275 Q CB -0.141 28.257 28.738 -0.568 0.000 0.951 275 Q HN 0.257 nan 8.270 nan 0.000 0.469 276 F N 1.670 121.593 119.950 -0.045 0.000 2.415 276 F HA 0.338 4.865 4.527 -0.000 0.000 0.348 276 F C -0.170 175.589 175.800 -0.067 0.000 1.119 276 F CA -1.567 56.402 58.000 -0.051 0.000 1.069 276 F CB 1.051 40.018 39.000 -0.054 0.000 1.124 276 F HN -0.016 nan 8.300 nan 0.000 0.472 277 N N 0.903 119.666 118.700 0.106 0.000 2.414 277 N HA 0.187 4.927 4.740 -0.000 0.000 0.256 277 N C 0.570 176.066 175.510 -0.023 0.000 1.029 277 N CA -0.139 52.915 53.050 0.007 0.000 0.948 277 N CB 0.709 39.178 38.487 -0.031 0.000 1.102 277 N HN 0.719 nan 8.380 nan 0.000 0.496 278 T N 0.460 114.983 114.554 -0.052 0.000 3.122 278 T HA 0.000 4.350 4.350 -0.000 0.000 0.250 278 T C 1.614 176.255 174.700 -0.098 0.000 1.067 278 T CA -0.234 61.813 62.100 -0.088 0.000 0.966 278 T CB -0.080 68.717 68.868 -0.118 0.000 1.002 278 T HN 0.551 nan 8.240 nan 0.000 0.542 279 K N 1.113 121.437 120.400 -0.126 0.000 2.127 279 K HA -0.295 4.025 4.320 -0.000 0.000 0.208 279 K C 1.543 178.086 176.600 -0.095 0.000 1.047 279 K CA 1.746 57.950 56.287 -0.138 0.000 0.927 279 K CB -0.475 31.910 32.500 -0.192 0.000 0.716 279 K HN 0.441 nan 8.250 nan 0.000 0.450 280 H N 0.549 119.585 119.070 -0.057 0.000 2.326 280 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 280 H C 2.223 177.513 175.328 -0.063 0.000 1.081 280 H CA 1.289 57.303 56.048 -0.057 0.000 1.334 280 H CB -0.236 29.488 29.762 -0.063 0.000 1.385 280 H HN 0.095 nan 8.280 nan 0.000 0.504 281 L N 0.782 122.024 121.223 0.031 0.000 1.989 281 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 281 L C 2.673 179.552 176.870 0.015 0.000 1.071 281 L CA 1.131 55.939 54.840 -0.054 0.000 0.749 281 L CB -1.320 40.520 42.059 -0.364 0.000 0.890 281 L HN 0.265 nan 8.230 nan 0.000 0.431 282 L N -0.439 120.769 121.223 -0.025 0.000 2.079 282 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 282 L C 2.420 179.302 176.870 0.019 0.000 1.081 282 L CA 1.804 56.645 54.840 0.002 0.000 0.752 282 L CB -0.395 41.646 42.059 -0.030 0.000 0.896 282 L HN 0.453 nan 8.230 nan 0.000 0.433 283 E N -0.287 119.930 120.200 0.028 0.000 2.106 283 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 283 E C 2.212 178.835 176.600 0.039 0.000 0.984 283 E CA 1.058 57.484 56.400 0.043 0.000 0.806 283 E CB 0.005 29.748 29.700 0.072 0.000 0.750 283 E HN 0.518 nan 8.360 nan 0.000 0.458 284 I N -0.227 120.352 120.570 0.015 0.000 2.252 284 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 284 I C 2.097 178.132 176.117 -0.137 0.000 1.102 284 I CA 0.505 61.769 61.300 -0.060 0.000 1.385 284 I CB 0.004 37.929 38.000 -0.125 0.000 1.064 284 I HN 0.015 nan 8.210 nan 0.000 0.414 285 V N 0.596 120.460 119.914 -0.083 0.000 2.282 285 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 285 V C 2.006 178.142 176.094 0.069 0.000 1.057 285 V CA 2.127 64.395 62.300 -0.054 0.000 1.032 285 V CB -0.662 31.168 31.823 0.012 0.000 0.645 285 V HN 0.429 nan 8.190 nan 0.000 0.447 286 D N -0.640 119.806 120.400 0.076 0.000 2.224 286 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 286 D C 2.016 178.417 176.300 0.167 0.000 0.965 286 D CA 0.830 54.910 54.000 0.133 0.000 0.852 286 D CB -0.028 40.824 40.800 0.086 0.000 0.947 286 D HN 0.340 nan 8.370 nan 0.000 0.494 287 L N -0.558 120.756 121.223 0.151 0.000 2.109 287 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 287 L C 2.181 179.183 176.870 0.221 0.000 1.086 287 L CA 0.888 55.825 54.840 0.161 0.000 0.760 287 L CB -0.192 41.960 42.059 0.156 0.000 0.910 287 L HN -0.010 nan 8.230 nan 0.000 0.437 288 F N -2.612 117.316 119.950 -0.038 0.000 2.234 288 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 288 F C 2.228 178.016 175.800 -0.020 0.000 1.087 288 F CA 0.704 58.650 58.000 -0.090 0.000 1.340 288 F CB -0.101 38.856 39.000 -0.072 0.000 1.031 288 F HN 0.104 nan 8.300 nan 0.000 0.500 289 Y N 1.010 121.377 120.300 0.111 0.000 2.243 289 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 289 Y C 1.797 177.708 175.900 0.018 0.000 1.124 289 Y CA 0.439 58.566 58.100 0.045 0.000 1.159 289 Y CB -0.643 37.842 38.460 0.042 0.000 1.008 289 Y HN -0.141 nan 8.280 nan 0.000 0.527 290 S N 3.450 119.177 115.700 0.046 0.000 2.811 290 S HA 0.088 4.557 4.470 -0.000 0.000 0.325 290 S C 0.017 174.552 174.600 -0.107 0.000 1.224 290 S CA -0.359 57.819 58.200 -0.036 0.000 1.125 290 S CB -0.406 62.806 63.200 0.021 0.000 0.867 290 S HN 0.477 nan 8.310 nan 0.000 0.512 291 R N 0.000 120.417 120.500 -0.138 0.000 2.786 291 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 291 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 291 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 291 R HN 0.000 nan 8.270 nan 0.000 0.535