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 3bgy_1_A DATA FIRST_RESID 12 DATA SEQUENCE ITIFSENEYN EIVEMLRDYS NGDNLEFEVS FKNINYPNFM RITEHYINIT DATA SEQUENCE PENKIESNNY LDISLIFPDK NVYRVSLFNQ EQIGEFITKF SKASSNDISR DATA SEQUENCE YIVSLDPSDD IEIVYKNRGS GKLIGIDNWA ITIKSTEEIP LVAGKSKISK DATA SEQUENCE PKITGSERIM YRYKTRYSFT INKNSRIDIT DVKSSPIIWK LMTVPSNYEL DATA SEQUENCE ELELINKIDI NTLESELLNV FMIIQD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.119 176.117 0.003 0.000 1.063 12 I CA 0.000 61.334 61.300 0.056 0.000 1.566 12 I CB 0.000 38.056 38.000 0.093 0.000 1.214 13 T N 2.343 116.900 114.554 0.005 0.000 2.859 13 T HA 0.705 5.087 4.350 0.052 0.000 0.281 13 T C 0.745 175.325 174.700 -0.200 0.000 1.005 13 T CA -0.647 61.399 62.100 -0.090 0.000 1.025 13 T CB 2.392 71.249 68.868 -0.019 0.000 0.977 13 T HN 0.437 nan 8.240 nan 0.000 0.458 14 I N -0.125 120.094 120.570 -0.586 0.000 2.628 14 I HA 0.205 4.406 4.170 0.052 0.000 0.255 14 I C -0.016 175.744 176.117 -0.595 0.000 1.119 14 I CA 0.202 60.823 61.300 -1.131 0.000 1.448 14 I CB 0.122 37.112 38.000 -1.683 0.000 1.133 14 I HN 0.470 nan 8.210 nan 0.000 0.438 15 F N 1.540 121.429 119.950 -0.102 0.000 2.385 15 F HA 0.290 4.845 4.527 0.048 0.000 0.336 15 F C 1.080 176.925 175.800 0.076 0.000 1.100 15 F CA -1.578 56.435 58.000 0.023 0.000 1.116 15 F CB 0.625 39.682 39.000 0.095 0.000 1.166 15 F HN -0.102 nan 8.300 nan 0.000 0.511 16 S N 0.696 116.572 115.700 0.294 0.000 2.634 16 S HA 0.130 4.631 4.470 0.052 0.000 0.261 16 S C 1.189 175.892 174.600 0.172 0.000 1.271 16 S CA -0.373 57.935 58.200 0.180 0.000 0.985 16 S CB 0.855 64.140 63.200 0.142 0.000 0.968 16 S HN 0.806 nan 8.310 nan 0.000 0.568 17 E N 0.720 120.973 120.200 0.088 0.000 2.077 17 E HA -0.272 4.110 4.350 0.052 0.000 0.193 17 E C 1.766 178.424 176.600 0.097 0.000 0.989 17 E CA 1.507 57.935 56.400 0.047 0.000 0.800 17 E CB -0.282 29.416 29.700 -0.004 0.000 0.746 17 E HN 0.744 nan 8.360 nan 0.000 0.452 18 N N 0.421 119.172 118.700 0.084 0.000 2.142 18 N HA -0.151 4.620 4.740 0.052 0.000 0.186 18 N C 1.505 177.059 175.510 0.074 0.000 1.023 18 N CA 1.506 54.600 53.050 0.072 0.000 0.852 18 N CB 0.065 38.584 38.487 0.052 0.000 0.998 18 N HN 0.217 nan 8.380 nan 0.000 0.424 19 E N -1.130 119.123 120.200 0.088 0.000 2.077 19 E HA -0.225 4.156 4.350 0.052 0.000 0.193 19 E C 1.517 178.087 176.600 -0.051 0.000 0.989 19 E CA 1.025 57.438 56.400 0.021 0.000 0.800 19 E CB -0.261 29.493 29.700 0.089 0.000 0.746 19 E HN 0.453 nan 8.360 nan 0.000 0.452 20 Y N 2.276 122.534 120.300 -0.070 0.000 2.081 20 Y HA -0.299 4.284 4.550 0.055 0.000 0.280 20 Y C 1.914 177.763 175.900 -0.084 0.000 1.163 20 Y CA 1.895 59.945 58.100 -0.083 0.000 1.135 20 Y CB -0.176 38.321 38.460 0.062 0.000 0.970 20 Y HN 0.009 nan 8.280 nan 0.000 0.498 21 N N 0.437 119.291 118.700 0.258 0.000 2.166 21 N HA -0.158 4.613 4.740 0.052 0.000 0.186 21 N C 1.694 177.219 175.510 0.025 0.000 1.019 21 N CA 1.722 54.862 53.050 0.150 0.000 0.856 21 N CB -0.354 38.212 38.487 0.131 0.000 0.993 21 N HN 0.596 nan 8.380 nan 0.000 0.426 22 E N 0.331 120.528 120.200 -0.004 0.000 2.107 22 E HA -0.007 4.375 4.350 0.052 0.000 0.191 22 E C 1.933 178.495 176.600 -0.064 0.000 0.982 22 E CA 0.475 56.857 56.400 -0.029 0.000 0.809 22 E CB -0.000 29.682 29.700 -0.029 0.000 0.756 22 E HN 0.342 nan 8.360 nan 0.000 0.459 23 I N 0.591 121.073 120.570 -0.146 0.000 2.315 23 I HA -0.223 3.978 4.170 0.052 0.000 0.248 23 I C 2.303 178.342 176.117 -0.131 0.000 1.117 23 I CA 0.568 61.769 61.300 -0.166 0.000 1.404 23 I CB -0.088 37.660 38.000 -0.421 0.000 1.071 23 I HN -0.031 nan 8.210 nan 0.000 0.419 24 V N 0.918 120.717 119.914 -0.191 0.000 2.332 24 V HA -0.287 3.864 4.120 0.052 0.000 0.248 24 V C 2.353 178.407 176.094 -0.066 0.000 1.055 24 V CA 1.959 64.163 62.300 -0.159 0.000 1.038 24 V CB -0.652 31.080 31.823 -0.152 0.000 0.651 24 V HN 0.464 nan 8.190 nan 0.000 0.450 25 E N -0.498 119.684 120.200 -0.029 0.000 2.106 25 E HA -0.212 4.170 4.350 0.052 0.000 0.192 25 E C 2.223 178.841 176.600 0.031 0.000 0.984 25 E CA 1.375 57.776 56.400 0.002 0.000 0.806 25 E CB -0.226 29.479 29.700 0.008 0.000 0.750 25 E HN 0.546 nan 8.360 nan 0.000 0.458 26 M N 0.453 120.087 119.600 0.058 0.000 2.159 26 M HA -0.149 4.363 4.480 0.052 0.000 0.263 26 M C 2.258 178.678 176.300 0.199 0.000 1.063 26 M CA 1.238 56.630 55.300 0.154 0.000 1.110 26 M CB -0.161 32.570 32.600 0.219 0.000 1.374 26 M HN 0.104 nan 8.290 nan 0.000 0.411 27 L N -0.684 120.573 121.223 0.057 0.000 2.093 27 L HA -0.184 4.188 4.340 0.052 0.000 0.208 27 L C 2.686 179.566 176.870 0.017 0.000 1.085 27 L CA 1.185 55.966 54.840 -0.099 0.000 0.755 27 L CB -0.524 41.378 42.059 -0.262 0.000 0.904 27 L HN 0.287 nan 8.230 nan 0.000 0.435 28 R N 0.067 120.570 120.500 0.005 0.000 2.075 28 R HA -0.160 4.211 4.340 0.052 0.000 0.232 28 R C 1.822 178.134 176.300 0.019 0.000 1.126 28 R CA 1.672 57.771 56.100 -0.002 0.000 0.963 28 R CB -0.073 30.222 30.300 -0.008 0.000 0.858 28 R HN 0.278 nan 8.270 nan 0.000 0.435 29 D N -0.384 120.051 120.400 0.058 0.000 2.144 29 D HA -0.200 4.471 4.640 0.052 0.000 0.199 29 D C 1.546 177.903 176.300 0.095 0.000 0.984 29 D CA 1.074 55.114 54.000 0.067 0.000 0.834 29 D CB -0.398 40.451 40.800 0.081 0.000 0.955 29 D HN 0.298 nan 8.370 nan 0.000 0.465 30 Y N 2.061 122.380 120.300 0.031 0.000 2.145 30 Y HA -0.250 4.335 4.550 0.057 0.000 0.286 30 Y C 2.390 178.288 175.900 -0.004 0.000 1.145 30 Y CA 2.132 60.256 58.100 0.040 0.000 1.148 30 Y CB -0.629 37.871 38.460 0.066 0.000 0.981 30 Y HN 0.009 nan 8.280 nan 0.000 0.507 31 S N -0.154 115.386 115.700 -0.267 0.000 2.423 31 S HA -0.149 4.353 4.470 0.052 0.000 0.231 31 S C 1.557 176.023 174.600 -0.222 0.000 1.014 31 S CA 1.316 59.306 58.200 -0.349 0.000 0.965 31 S CB -0.487 62.604 63.200 -0.182 0.000 0.785 31 S HN 0.546 nan 8.310 nan 0.000 0.495 32 N N 1.913 120.537 118.700 -0.127 0.000 2.373 32 N HA 0.224 4.995 4.740 0.052 0.000 0.181 32 N C 0.849 176.318 175.510 -0.070 0.000 1.082 32 N CA 0.645 53.646 53.050 -0.081 0.000 0.885 32 N CB -0.207 38.254 38.487 -0.043 0.000 0.977 32 N HN 0.569 nan 8.380 nan 0.000 0.462 33 G N -0.014 108.740 108.800 -0.076 0.000 2.562 33 G HA2 0.135 4.126 3.960 0.052 0.000 0.275 33 G HA3 0.135 4.126 3.960 0.052 0.000 0.275 33 G C 0.260 175.125 174.900 -0.060 0.000 1.196 33 G CA -0.309 44.766 45.100 -0.041 0.000 0.908 33 G HN -0.035 nan 8.290 nan 0.000 0.524 34 D N -0.357 120.028 120.400 -0.025 0.000 2.290 34 D HA -0.033 4.638 4.640 0.052 0.000 0.224 34 D C 0.967 177.262 176.300 -0.010 0.000 0.967 34 D CA 0.805 54.790 54.000 -0.025 0.000 0.893 34 D CB 0.280 41.075 40.800 -0.009 0.000 1.037 34 D HN 0.319 nan 8.370 nan 0.000 0.477 35 N N 0.356 119.067 118.700 0.019 0.000 2.351 35 N HA 0.181 4.953 4.740 0.052 0.000 0.254 35 N C -0.344 175.212 175.510 0.078 0.000 1.241 35 N CA -0.024 53.052 53.050 0.043 0.000 0.883 35 N CB 1.619 40.132 38.487 0.043 0.000 1.202 35 N HN 0.124 nan 8.380 nan 0.000 0.512 36 L N 0.974 122.260 121.223 0.104 0.000 2.350 36 L HA 0.276 4.647 4.340 0.052 0.000 0.275 36 L C 0.439 177.508 176.870 0.332 0.000 1.099 36 L CA -0.116 54.834 54.840 0.183 0.000 0.808 36 L CB 0.836 43.018 42.059 0.204 0.000 1.149 36 L HN -0.139 nan 8.230 nan 0.000 0.442 37 E N 2.157 122.508 120.200 0.252 0.000 2.244 37 E HA 0.441 4.822 4.350 0.052 0.000 0.266 37 E C -1.436 175.194 176.600 0.051 0.000 0.914 37 E CA -0.581 55.942 56.400 0.205 0.000 0.794 37 E CB 2.871 32.628 29.700 0.095 0.000 1.210 37 E HN 0.249 nan 8.360 nan 0.000 0.414 38 F N 1.321 121.028 119.950 -0.406 0.000 2.518 38 F HA 0.356 4.916 4.527 0.055 0.000 0.323 38 F C -0.495 175.132 175.800 -0.288 0.000 1.129 38 F CA -0.522 57.199 58.000 -0.464 0.000 0.920 38 F CB 1.353 39.789 39.000 -0.939 0.000 1.160 38 F HN 0.361 nan 8.300 nan 0.000 0.440 39 E N 5.130 125.092 120.200 -0.397 0.000 2.308 39 E HA 0.581 4.963 4.350 0.052 0.000 0.275 39 E C -2.088 174.343 176.600 -0.282 0.000 0.890 39 E CA -0.817 55.464 56.400 -0.197 0.000 0.754 39 E CB 2.318 31.941 29.700 -0.128 0.000 1.207 39 E HN 0.452 nan 8.360 nan 0.000 0.426 40 V N 3.112 122.965 119.914 -0.102 0.000 2.357 40 V HA 0.318 4.469 4.120 0.052 0.000 0.284 40 V C -0.122 175.910 176.094 -0.103 0.000 1.018 40 V CA -0.607 61.604 62.300 -0.147 0.000 0.841 40 V CB 1.291 33.059 31.823 -0.091 0.000 0.991 40 V HN 0.622 nan 8.190 nan 0.000 0.437 41 S N 5.394 121.006 115.700 -0.147 0.000 2.429 41 S HA 0.667 5.168 4.470 0.052 0.000 0.302 41 S C -0.792 173.744 174.600 -0.107 0.000 1.115 41 S CA -0.438 57.744 58.200 -0.029 0.000 1.095 41 S CB 0.146 63.337 63.200 -0.015 0.000 0.987 41 S HN 0.368 nan 8.310 nan 0.000 0.474 42 F N 4.744 124.702 119.950 0.014 0.000 2.411 42 F HA 0.471 5.019 4.527 0.035 0.000 0.350 42 F C 1.021 176.862 175.800 0.067 0.000 1.114 42 F CA -0.619 57.393 58.000 0.020 0.000 1.135 42 F CB 0.960 39.920 39.000 -0.067 0.000 1.120 42 F HN 0.331 nan 8.300 nan 0.000 0.495 43 K N 1.829 122.364 120.400 0.225 0.000 2.109 43 K HA 0.285 4.637 4.320 0.052 0.000 0.243 43 K C 0.240 176.959 176.600 0.197 0.000 1.006 43 K CA -0.667 55.728 56.287 0.180 0.000 0.917 43 K CB 0.482 33.062 32.500 0.132 0.000 1.081 43 K HN 0.567 nan 8.250 nan 0.000 0.468 44 N N 0.155 118.949 118.700 0.157 0.000 2.758 44 N HA -0.167 4.604 4.740 0.052 0.000 0.248 44 N C -0.858 174.746 175.510 0.156 0.000 1.076 44 N CA 0.532 53.669 53.050 0.145 0.000 0.696 44 N CB -1.100 37.467 38.487 0.132 0.000 0.979 44 N HN 0.376 nan 8.380 nan 0.000 0.550 45 I N 0.693 121.370 120.570 0.179 0.000 2.312 45 I HA 0.240 4.441 4.170 0.052 0.000 0.291 45 I C 0.821 177.074 176.117 0.227 0.000 1.031 45 I CA -0.187 61.225 61.300 0.187 0.000 1.293 45 I CB 0.684 38.817 38.000 0.221 0.000 1.403 45 I HN 0.035 nan 8.210 nan 0.000 0.484 46 N N 4.212 123.002 118.700 0.150 0.000 2.815 46 N HA 0.183 4.955 4.740 0.052 0.000 0.315 46 N C 0.802 176.235 175.510 -0.127 0.000 1.320 46 N CA -0.597 52.543 53.050 0.150 0.000 0.846 46 N CB 0.869 39.439 38.487 0.138 0.000 1.344 46 N HN 0.436 nan 8.380 nan 0.000 0.593 47 Y N 2.533 122.619 120.300 -0.357 0.000 2.114 47 Y HA -0.089 4.492 4.550 0.051 0.000 0.282 47 Y C -0.770 175.012 175.900 -0.196 0.000 1.165 47 Y CA 2.250 60.005 58.100 -0.574 0.000 1.148 47 Y CB -1.137 37.132 38.460 -0.318 0.000 0.972 47 Y HN 0.489 nan 8.280 nan 0.000 0.504 48 P HA -0.161 nan 4.420 nan 0.000 0.217 48 P C 1.029 178.217 177.300 -0.186 0.000 1.150 48 P CA 1.811 64.823 63.100 -0.147 0.000 0.832 48 P CB -0.017 31.676 31.700 -0.012 0.000 0.787 49 N N -0.818 117.808 118.700 -0.123 0.000 2.216 49 N HA -0.107 4.664 4.740 0.052 0.000 0.183 49 N C 1.607 177.036 175.510 -0.134 0.000 1.017 49 N CA 0.595 53.586 53.050 -0.098 0.000 0.861 49 N CB -0.962 37.510 38.487 -0.025 0.000 0.986 49 N HN 0.083 nan 8.380 nan 0.000 0.428 50 F N 1.577 121.329 119.950 -0.330 0.000 2.126 50 F HA -0.169 4.382 4.527 0.041 0.000 0.299 50 F C 2.171 177.760 175.800 -0.351 0.000 1.096 50 F CA 1.336 59.140 58.000 -0.325 0.000 1.255 50 F CB -0.134 38.541 39.000 -0.542 0.000 0.997 50 F HN -0.077 nan 8.300 nan 0.000 0.479 51 M N 0.220 119.499 119.600 -0.535 0.000 2.086 51 M HA -0.172 4.340 4.480 0.052 0.000 0.261 51 M C 2.423 178.490 176.300 -0.388 0.000 1.067 51 M CA 1.653 56.634 55.300 -0.532 0.000 1.116 51 M CB -1.401 30.926 32.600 -0.455 0.000 1.348 51 M HN 0.239 nan 8.290 nan 0.000 0.407 52 R N 0.599 120.925 120.500 -0.290 0.000 2.073 52 R HA -0.138 4.234 4.340 0.052 0.000 0.234 52 R C 2.071 178.237 176.300 -0.223 0.000 1.134 52 R CA 1.587 57.557 56.100 -0.217 0.000 0.952 52 R CB -0.292 29.907 30.300 -0.170 0.000 0.850 52 R HN 0.325 nan 8.270 nan 0.000 0.433 53 I N 0.066 120.496 120.570 -0.233 0.000 2.252 53 I HA -0.211 3.990 4.170 0.052 0.000 0.245 53 I C 2.165 178.180 176.117 -0.170 0.000 1.102 53 I CA 1.494 62.698 61.300 -0.161 0.000 1.385 53 I CB -0.432 37.509 38.000 -0.099 0.000 1.064 53 I HN 0.181 nan 8.210 nan 0.000 0.414 54 T N -0.080 114.258 114.554 -0.360 0.000 2.777 54 T HA -0.180 4.202 4.350 0.052 0.000 0.266 54 T C 1.877 176.379 174.700 -0.330 0.000 1.040 54 T CA 1.214 63.069 62.100 -0.408 0.000 1.141 54 T CB -0.209 68.166 68.868 -0.821 0.000 0.868 54 T HN 0.341 nan 8.240 nan 0.000 0.444 55 E N 0.394 120.411 120.200 -0.306 0.000 2.106 55 E HA -0.179 4.202 4.350 0.052 0.000 0.192 55 E C 2.080 178.540 176.600 -0.233 0.000 0.984 55 E CA 1.064 57.328 56.400 -0.228 0.000 0.806 55 E CB -0.117 29.470 29.700 -0.187 0.000 0.750 55 E HN 0.635 nan 8.360 nan 0.000 0.458 56 H N -0.730 118.130 119.070 -0.351 0.000 2.293 56 H HA -0.153 4.433 4.556 0.050 0.000 0.300 56 H C 1.625 176.616 175.328 -0.562 0.000 1.082 56 H CA 2.165 57.944 56.048 -0.449 0.000 1.308 56 H CB -0.362 29.059 29.762 -0.567 0.000 1.375 56 H HN 0.140 nan 8.280 nan 0.000 0.495 57 Y N -0.232 119.696 120.300 -0.619 0.000 2.373 57 Y HA -0.046 4.543 4.550 0.065 0.000 0.293 57 Y C 2.523 177.973 175.900 -0.751 0.000 1.129 57 Y CA 1.017 58.536 58.100 -0.968 0.000 1.226 57 Y CB -0.202 37.209 38.460 -1.749 0.000 1.000 57 Y HN 0.254 nan 8.280 nan 0.000 0.549 58 I N -0.176 120.199 120.570 -0.325 0.000 2.252 58 I HA -0.318 3.883 4.170 0.052 0.000 0.245 58 I C 1.771 177.845 176.117 -0.073 0.000 1.102 58 I CA 1.180 62.484 61.300 0.006 0.000 1.385 58 I CB -0.290 37.735 38.000 0.041 0.000 1.064 58 I HN 0.202 nan 8.210 nan 0.000 0.414 59 N N 0.971 119.558 118.700 -0.188 0.000 2.244 59 N HA -0.126 4.645 4.740 0.052 0.000 0.183 59 N C 1.731 177.125 175.510 -0.193 0.000 1.016 59 N CA 1.464 54.406 53.050 -0.179 0.000 0.866 59 N CB -0.208 38.155 38.487 -0.207 0.000 0.980 59 N HN 0.560 nan 8.380 nan 0.000 0.430 60 I N -3.357 117.039 120.570 -0.289 0.000 3.854 60 I HA 0.196 4.397 4.170 0.052 0.000 0.312 60 I C -0.247 175.811 176.117 -0.099 0.000 1.273 60 I CA 0.165 61.325 61.300 -0.233 0.000 1.298 60 I CB 0.048 37.824 38.000 -0.375 0.000 1.071 60 I HN -0.281 nan 8.210 nan 0.000 0.428 61 T N 5.425 119.956 114.554 -0.037 0.000 2.771 61 T HA 0.381 4.763 4.350 0.052 0.000 0.291 61 T C -2.406 172.344 174.700 0.085 0.000 0.954 61 T CA -1.030 61.120 62.100 0.082 0.000 1.045 61 T CB 0.942 69.961 68.868 0.251 0.000 0.917 61 T HN 0.123 nan 8.240 nan 0.000 0.484 62 P HA 0.149 nan 4.420 nan 0.000 0.268 62 P C 0.741 178.081 177.300 0.066 0.000 1.205 62 P CA -0.127 63.003 63.100 0.050 0.000 0.771 62 P CB 0.936 32.657 31.700 0.036 0.000 0.858 63 E N 2.597 122.829 120.200 0.053 0.000 2.187 63 E HA -0.234 4.147 4.350 0.052 0.000 0.199 63 E C 1.356 177.979 176.600 0.038 0.000 1.004 63 E CA 1.598 58.030 56.400 0.053 0.000 0.813 63 E CB -0.457 29.266 29.700 0.039 0.000 0.736 63 E HN 0.342 nan 8.360 nan 0.000 0.468 64 N N -0.132 118.585 118.700 0.029 0.000 2.453 64 N HA -0.085 4.686 4.740 0.052 0.000 0.183 64 N C 0.674 176.193 175.510 0.015 0.000 1.041 64 N CA 0.682 53.742 53.050 0.015 0.000 0.900 64 N CB 0.174 38.668 38.487 0.011 0.000 0.961 64 N HN 0.080 nan 8.380 nan 0.000 0.443 65 K N 0.301 120.722 120.400 0.035 0.000 2.373 65 K HA 0.295 4.647 4.320 0.052 0.000 0.202 65 K C 0.207 176.832 176.600 0.042 0.000 1.025 65 K CA -0.111 56.201 56.287 0.041 0.000 1.115 65 K CB 1.023 33.563 32.500 0.067 0.000 0.858 65 K HN 0.164 nan 8.250 nan 0.000 0.525 66 I N 1.082 121.665 120.570 0.022 0.000 2.412 66 I HA 0.231 4.433 4.170 0.052 0.000 0.296 66 I C -0.206 175.846 176.117 -0.108 0.000 0.987 66 I CA -0.620 60.644 61.300 -0.060 0.000 1.180 66 I CB 1.735 39.760 38.000 0.042 0.000 1.340 66 I HN -0.061 nan 8.210 nan 0.000 0.455 67 E N 4.795 124.873 120.200 -0.202 0.000 2.256 67 E HA 0.526 4.907 4.350 0.052 0.000 0.268 67 E C -1.441 175.045 176.600 -0.190 0.000 0.877 67 E CA -0.535 55.774 56.400 -0.152 0.000 0.757 67 E CB 1.824 31.443 29.700 -0.136 0.000 1.183 67 E HN 0.668 nan 8.360 nan 0.000 0.418 68 S N 3.891 119.503 115.700 -0.148 0.000 2.538 68 S HA 0.661 5.162 4.470 0.052 0.000 0.288 68 S C -0.709 173.809 174.600 -0.137 0.000 1.108 68 S CA -0.975 57.084 58.200 -0.234 0.000 0.971 68 S CB 1.420 64.442 63.200 -0.297 0.000 1.041 68 S HN 0.485 nan 8.310 nan 0.000 0.483 69 N N 1.910 120.547 118.700 -0.105 0.000 2.331 69 N HA 0.423 5.194 4.740 0.052 0.000 0.280 69 N C -1.822 173.727 175.510 0.064 0.000 1.155 69 N CA -0.639 52.455 53.050 0.073 0.000 0.822 69 N CB 2.137 40.795 38.487 0.285 0.000 1.619 69 N HN 0.637 nan 8.380 nan 0.000 0.476 70 N N 1.337 120.075 118.700 0.063 0.000 2.392 70 N HA 0.415 5.186 4.740 0.052 0.000 0.283 70 N C -1.153 174.332 175.510 -0.041 0.000 1.003 70 N CA -0.189 52.792 53.050 -0.115 0.000 0.892 70 N CB 1.400 39.877 38.487 -0.017 0.000 1.193 70 N HN 0.511 nan 8.380 nan 0.000 0.487 71 Y N -0.627 119.367 120.300 -0.511 0.000 2.609 71 Y HA 0.640 5.187 4.550 -0.006 0.000 0.336 71 Y C -1.673 173.977 175.900 -0.417 0.000 1.129 71 Y CA -1.461 56.334 58.100 -0.508 0.000 1.040 71 Y CB 0.916 38.758 38.460 -1.030 0.000 1.310 71 Y HN 0.248 nan 8.280 nan 0.000 0.460 72 L N 2.975 124.157 121.223 -0.068 0.000 2.305 72 L HA 0.589 4.960 4.340 0.052 0.000 0.284 72 L C -1.377 175.468 176.870 -0.041 0.000 1.013 72 L CA -0.264 54.581 54.840 0.010 0.000 0.819 72 L CB 1.016 43.159 42.059 0.139 0.000 1.227 72 L HN 0.699 nan 8.230 nan 0.000 0.417 73 D N 5.241 125.610 120.400 -0.051 0.000 2.198 73 D HA 0.473 5.145 4.640 0.052 0.000 0.245 73 D C -0.703 175.568 176.300 -0.048 0.000 1.079 73 D CA 0.388 54.365 54.000 -0.037 0.000 0.854 73 D CB 1.529 42.309 40.800 -0.034 0.000 1.148 73 D HN 0.358 nan 8.370 nan 0.000 0.456 74 I N 1.582 122.094 120.570 -0.096 0.000 2.411 74 I HA 0.177 4.379 4.170 0.052 0.000 0.284 74 I C -0.125 175.908 176.117 -0.141 0.000 1.012 74 I CA -0.285 60.921 61.300 -0.156 0.000 1.119 74 I CB 1.600 39.510 38.000 -0.150 0.000 1.261 74 I HN 0.023 nan 8.210 nan 0.000 0.448 75 S N 6.795 122.380 115.700 -0.192 0.000 2.437 75 S HA 0.628 5.130 4.470 0.052 0.000 0.305 75 S C -0.274 174.252 174.600 -0.124 0.000 1.109 75 S CA -0.640 57.493 58.200 -0.112 0.000 1.099 75 S CB 0.902 64.040 63.200 -0.102 0.000 1.004 75 S HN 0.352 nan 8.310 nan 0.000 0.475 76 L N 4.284 125.491 121.223 -0.026 0.000 2.257 76 L HA 0.520 4.892 4.340 0.052 0.000 0.290 76 L C -0.673 176.101 176.870 -0.160 0.000 1.044 76 L CA -0.392 54.367 54.840 -0.135 0.000 0.810 76 L CB 0.493 42.493 42.059 -0.098 0.000 1.193 76 L HN 0.521 nan 8.230 nan 0.000 0.425 77 I N 3.311 123.731 120.570 -0.250 0.000 2.330 77 I HA 0.318 4.520 4.170 0.052 0.000 0.289 77 I C -0.215 175.758 176.117 -0.239 0.000 1.001 77 I CA -0.239 60.982 61.300 -0.131 0.000 1.193 77 I CB 0.887 38.840 38.000 -0.078 0.000 1.345 77 I HN 0.323 nan 8.210 nan 0.000 0.461 78 F N 6.932 126.898 119.950 0.028 0.000 2.370 78 F HA 0.340 4.895 4.527 0.046 0.000 0.319 78 F C -1.203 174.612 175.800 0.025 0.000 1.129 78 F CA -1.648 56.373 58.000 0.036 0.000 1.109 78 F CB 0.176 39.217 39.000 0.068 0.000 1.262 78 F HN 0.326 nan 8.300 nan 0.000 0.534 79 P HA -0.173 nan 4.420 nan 0.000 0.219 79 P C 0.647 178.016 177.300 0.114 0.000 1.146 79 P CA 1.419 64.592 63.100 0.122 0.000 0.808 79 P CB -0.030 31.736 31.700 0.110 0.000 0.779 80 D N -1.015 119.474 120.400 0.149 0.000 2.349 80 D HA -0.061 4.610 4.640 0.052 0.000 0.224 80 D C 0.522 176.876 176.300 0.090 0.000 1.029 80 D CA 0.213 54.274 54.000 0.103 0.000 0.879 80 D CB -0.528 40.327 40.800 0.092 0.000 0.906 80 D HN 0.086 nan 8.370 nan 0.000 0.528 81 K N -1.661 118.803 120.400 0.107 0.000 3.548 81 K HA -0.129 4.222 4.320 0.052 0.000 0.296 81 K C -0.244 176.392 176.600 0.061 0.000 1.324 81 K CA 0.653 56.982 56.287 0.070 0.000 0.976 81 K CB -1.519 31.002 32.500 0.035 0.000 1.294 81 K HN 0.204 nan 8.250 nan 0.000 0.464 82 N N 0.757 119.514 118.700 0.095 0.000 2.445 82 N HA 0.413 5.184 4.740 0.052 0.000 0.264 82 N C -0.342 175.236 175.510 0.113 0.000 1.227 82 N CA -0.157 52.893 53.050 -0.001 0.000 0.963 82 N CB 1.222 39.670 38.487 -0.065 0.000 1.188 82 N HN -0.077 nan 8.380 nan 0.000 0.491 83 V N 1.096 120.972 119.914 -0.064 0.000 2.789 83 V HA 0.263 4.415 4.120 0.052 0.000 0.311 83 V C -1.321 174.860 176.094 0.145 0.000 1.073 83 V CA -0.798 61.562 62.300 0.101 0.000 0.921 83 V CB 1.818 33.633 31.823 -0.013 0.000 1.009 83 V HN 0.575 nan 8.190 nan 0.000 0.426 84 Y N 4.766 125.214 120.300 0.246 0.000 2.345 84 Y HA 0.648 5.236 4.550 0.064 0.000 0.331 84 Y C -0.012 175.955 175.900 0.111 0.000 0.959 84 Y CA -0.451 57.802 58.100 0.256 0.000 1.204 84 Y CB 0.899 39.615 38.460 0.427 0.000 1.135 84 Y HN 0.624 nan 8.280 nan 0.000 0.477 85 R N 5.388 125.793 120.500 -0.158 0.000 2.494 85 R HA 0.712 5.084 4.340 0.052 0.000 0.305 85 R C -2.012 174.169 176.300 -0.198 0.000 0.959 85 R CA -0.667 55.358 56.100 -0.124 0.000 0.864 85 R CB 1.384 31.632 30.300 -0.088 0.000 1.159 85 R HN 0.555 nan 8.270 nan 0.000 0.446 86 V N 3.185 123.029 119.914 -0.117 0.000 2.459 86 V HA 0.347 4.498 4.120 0.052 0.000 0.295 86 V C -0.473 175.569 176.094 -0.087 0.000 1.029 86 V CA -0.528 61.709 62.300 -0.106 0.000 0.874 86 V CB 1.963 33.743 31.823 -0.070 0.000 0.985 86 V HN 0.806 nan 8.190 nan 0.000 0.438 87 S N 6.157 121.819 115.700 -0.064 0.000 2.456 87 S HA 0.631 5.132 4.470 0.052 0.000 0.316 87 S C -0.488 174.034 174.600 -0.129 0.000 1.089 87 S CA -0.496 57.634 58.200 -0.117 0.000 1.101 87 S CB 0.876 63.966 63.200 -0.182 0.000 0.995 87 S HN 0.506 nan 8.310 nan 0.000 0.468 88 L N 3.818 124.942 121.223 -0.164 0.000 2.265 88 L HA 0.443 4.814 4.340 0.052 0.000 0.289 88 L C -0.164 176.638 176.870 -0.113 0.000 1.033 88 L CA -0.314 54.492 54.840 -0.055 0.000 0.814 88 L CB 0.470 42.508 42.059 -0.035 0.000 1.203 88 L HN 0.697 nan 8.230 nan 0.000 0.423 89 F N 0.097 120.069 119.950 0.036 0.000 2.714 89 F HA 0.098 4.645 4.527 0.034 0.000 0.294 89 F C 1.467 177.302 175.800 0.058 0.000 1.120 89 F CA -0.122 57.900 58.000 0.038 0.000 1.398 89 F CB 0.258 39.227 39.000 -0.052 0.000 1.120 89 F HN 0.502 nan 8.300 nan 0.000 0.589 90 N N 1.603 120.437 118.700 0.222 0.000 2.411 90 N HA -0.028 4.743 4.740 0.052 0.000 0.259 90 N C 0.832 176.431 175.510 0.147 0.000 1.103 90 N CA 0.037 53.184 53.050 0.161 0.000 0.954 90 N CB 0.924 39.491 38.487 0.134 0.000 1.085 90 N HN 0.169 nan 8.380 nan 0.000 0.485 91 Q N 2.619 122.502 119.800 0.137 0.000 2.135 91 Q HA -0.208 4.164 4.340 0.052 0.000 0.204 91 Q C 1.243 177.309 176.000 0.110 0.000 0.981 91 Q CA 1.373 57.254 55.803 0.130 0.000 0.856 91 Q CB -0.105 28.704 28.738 0.118 0.000 0.902 91 Q HN 0.767 nan 8.270 nan 0.000 0.425 92 E N 0.785 121.045 120.200 0.100 0.000 2.106 92 E HA -0.204 4.177 4.350 0.052 0.000 0.192 92 E C 2.055 178.723 176.600 0.113 0.000 0.984 92 E CA 0.838 57.292 56.400 0.090 0.000 0.806 92 E CB 0.124 29.871 29.700 0.078 0.000 0.750 92 E HN 0.388 nan 8.360 nan 0.000 0.458 93 Q N 0.300 120.181 119.800 0.135 0.000 2.119 93 Q HA -0.133 4.239 4.340 0.052 0.000 0.201 93 Q C 2.111 178.239 176.000 0.213 0.000 0.972 93 Q CA 1.290 57.198 55.803 0.175 0.000 0.847 93 Q CB -0.000 28.841 28.738 0.172 0.000 0.903 93 Q HN 0.372 nan 8.270 nan 0.000 0.433 94 I N 0.060 120.738 120.570 0.179 0.000 2.179 94 I HA -0.205 3.997 4.170 0.052 0.000 0.242 94 I C 2.292 178.527 176.117 0.197 0.000 1.088 94 I CA 1.197 62.613 61.300 0.193 0.000 1.357 94 I CB -0.583 37.519 38.000 0.169 0.000 1.051 94 I HN 0.370 nan 8.210 nan 0.000 0.409 95 G N 0.061 108.937 108.800 0.126 0.000 2.422 95 G HA2 -0.209 3.782 3.960 0.052 0.000 0.218 95 G HA3 -0.209 3.782 3.960 0.052 0.000 0.218 95 G C 1.547 176.500 174.900 0.088 0.000 1.146 95 G CA 0.509 45.655 45.100 0.077 0.000 0.769 95 G HN 0.398 nan 8.290 nan 0.000 0.547 96 E N -0.572 119.702 120.200 0.124 0.000 2.106 96 E HA -0.074 4.308 4.350 0.052 0.000 0.192 96 E C 2.039 178.722 176.600 0.139 0.000 0.984 96 E CA 0.561 57.025 56.400 0.107 0.000 0.806 96 E CB -0.184 29.592 29.700 0.127 0.000 0.750 96 E HN 0.478 nan 8.360 nan 0.000 0.458 97 F N 1.508 121.525 119.950 0.111 0.000 2.102 97 F HA -0.171 4.392 4.527 0.060 0.000 0.298 97 F C 1.996 177.896 175.800 0.167 0.000 1.105 97 F CA 1.321 59.435 58.000 0.190 0.000 1.239 97 F CB -0.140 38.967 39.000 0.178 0.000 0.991 97 F HN -0.109 nan 8.300 nan 0.000 0.474 98 I N 0.269 120.910 120.570 0.118 0.000 2.163 98 I HA -0.347 3.854 4.170 0.052 0.000 0.243 98 I C 2.564 178.612 176.117 -0.115 0.000 1.085 98 I CA 1.970 63.248 61.300 -0.037 0.000 1.347 98 I CB -1.001 37.008 38.000 0.015 0.000 1.044 98 I HN 0.341 nan 8.210 nan 0.000 0.408 99 T N -1.090 113.416 114.554 -0.080 0.000 2.746 99 T HA -0.248 4.133 4.350 0.052 0.000 0.267 99 T C 1.892 176.483 174.700 -0.182 0.000 1.039 99 T CA 1.409 63.447 62.100 -0.103 0.000 1.142 99 T CB -0.317 68.509 68.868 -0.070 0.000 0.866 99 T HN 0.284 nan 8.240 nan 0.000 0.444 100 K N 0.050 120.296 120.400 -0.256 0.000 2.062 100 K HA 0.072 4.423 4.320 0.052 0.000 0.205 100 K C 1.282 177.463 176.600 -0.698 0.000 1.051 100 K CA 1.038 57.033 56.287 -0.486 0.000 0.941 100 K CB -0.152 31.979 32.500 -0.615 0.000 0.719 100 K HN 0.438 nan 8.250 nan 0.000 0.440 101 F N 0.309 119.979 119.950 -0.468 0.000 2.727 101 F HA 0.192 4.753 4.527 0.056 0.000 0.302 101 F C 1.997 177.588 175.800 -0.347 0.000 1.097 101 F CA -0.187 57.523 58.000 -0.482 0.000 1.330 101 F CB 0.421 38.934 39.000 -0.811 0.000 1.084 101 F HN -0.047 nan 8.300 nan 0.000 0.578 102 S N 0.419 116.023 115.700 -0.160 0.000 2.387 102 S HA -0.190 4.312 4.470 0.052 0.000 0.230 102 S C 1.740 176.305 174.600 -0.059 0.000 1.035 102 S CA 1.561 59.703 58.200 -0.097 0.000 1.014 102 S CB -0.153 63.009 63.200 -0.064 0.000 0.836 102 S HN 0.398 nan 8.310 nan 0.000 0.466 103 K N -0.072 120.283 120.400 -0.076 0.000 2.438 103 K HA 0.391 4.742 4.320 0.052 0.000 0.205 103 K C 0.049 176.620 176.600 -0.048 0.000 1.033 103 K CA -0.208 56.042 56.287 -0.061 0.000 1.089 103 K CB 0.988 33.445 32.500 -0.072 0.000 0.857 103 K HN 0.226 nan 8.250 nan 0.000 0.522 104 A N 1.680 124.482 122.820 -0.030 0.000 2.313 104 A HA 0.332 4.684 4.320 0.052 0.000 0.261 104 A C 0.483 178.108 177.584 0.067 0.000 1.090 104 A CA -0.395 51.655 52.037 0.021 0.000 0.807 104 A CB 0.428 19.489 19.000 0.101 0.000 1.055 104 A HN 0.260 nan 8.150 nan 0.000 0.492 105 S N 0.246 115.990 115.700 0.074 0.000 2.585 105 S HA 0.215 4.717 4.470 0.052 0.000 0.273 105 S C 1.258 175.917 174.600 0.097 0.000 1.339 105 S CA 0.135 58.376 58.200 0.068 0.000 1.028 105 S CB 0.933 64.165 63.200 0.053 0.000 0.906 105 S HN 1.670 nan 8.310 nan 0.000 0.528 106 S N 1.328 117.074 115.700 0.077 0.000 2.399 106 S HA -0.200 4.302 4.470 0.052 0.000 0.231 106 S C 1.626 176.266 174.600 0.067 0.000 1.022 106 S CA 1.160 59.409 58.200 0.081 0.000 0.983 106 S CB -0.952 62.281 63.200 0.056 0.000 0.803 106 S HN 0.846 nan 8.310 nan 0.000 0.480 107 N N 1.377 120.112 118.700 0.059 0.000 2.188 107 N HA -0.139 4.633 4.740 0.052 0.000 0.184 107 N C 0.856 176.420 175.510 0.089 0.000 1.018 107 N CA 1.488 54.571 53.050 0.056 0.000 0.858 107 N CB -0.248 38.267 38.487 0.046 0.000 0.989 107 N HN 0.379 nan 8.380 nan 0.000 0.426 108 D N 0.922 121.396 120.400 0.123 0.000 2.117 108 D HA -0.062 4.610 4.640 0.052 0.000 0.198 108 D C 2.050 178.483 176.300 0.221 0.000 0.982 108 D CA 0.601 54.718 54.000 0.196 0.000 0.828 108 D CB -0.118 40.824 40.800 0.235 0.000 0.967 108 D HN 0.385 nan 8.370 nan 0.000 0.464 109 I N 1.042 121.698 120.570 0.144 0.000 2.202 109 I HA -0.239 3.962 4.170 0.052 0.000 0.242 109 I C 2.442 178.609 176.117 0.084 0.000 1.091 109 I CA 1.164 62.470 61.300 0.010 0.000 1.368 109 I CB -0.286 37.765 38.000 0.086 0.000 1.058 109 I HN -0.011 nan 8.210 nan 0.000 0.410 110 S N 0.784 116.529 115.700 0.075 0.000 2.423 110 S HA -0.123 4.378 4.470 0.052 0.000 0.231 110 S C 2.082 176.714 174.600 0.053 0.000 1.014 110 S CA 0.679 58.905 58.200 0.043 0.000 0.965 110 S CB -0.393 62.799 63.200 -0.013 0.000 0.785 110 S HN 0.386 nan 8.310 nan 0.000 0.495 111 R N -0.688 119.864 120.500 0.087 0.000 2.093 111 R HA 0.074 4.446 4.340 0.052 0.000 0.224 111 R C 2.253 178.623 176.300 0.117 0.000 1.101 111 R CA 1.261 57.414 56.100 0.089 0.000 0.979 111 R CB -0.445 29.919 30.300 0.107 0.000 0.877 111 R HN 0.585 nan 8.270 nan 0.000 0.441 112 Y N 1.402 121.727 120.300 0.042 0.000 2.163 112 Y HA -0.182 4.398 4.550 0.051 0.000 0.288 112 Y C 1.966 177.891 175.900 0.042 0.000 1.136 112 Y CA 1.276 59.407 58.100 0.050 0.000 1.147 112 Y CB -0.049 38.379 38.460 -0.053 0.000 0.987 112 Y HN -0.118 nan 8.280 nan 0.000 0.509 113 I N 0.444 121.037 120.570 0.040 0.000 2.163 113 I HA -0.230 3.972 4.170 0.052 0.000 0.243 113 I C 2.510 178.646 176.117 0.031 0.000 1.085 113 I CA 1.936 63.242 61.300 0.008 0.000 1.347 113 I CB -1.696 36.374 38.000 0.117 0.000 1.044 113 I HN 0.362 nan 8.210 nan 0.000 0.408 114 V N -0.828 119.075 119.914 -0.018 0.000 3.141 114 V HA -0.051 4.101 4.120 0.052 0.000 0.265 114 V C 2.330 178.392 176.094 -0.053 0.000 1.126 114 V CA 1.414 63.648 62.300 -0.109 0.000 1.141 114 V CB -0.956 30.712 31.823 -0.259 0.000 0.743 114 V HN 0.482 nan 8.190 nan 0.000 0.492 115 S N 0.080 115.736 115.700 -0.072 0.000 2.478 115 S HA 0.232 4.733 4.470 0.052 0.000 0.222 115 S C 0.799 175.344 174.600 -0.093 0.000 1.008 115 S CA -0.137 58.021 58.200 -0.069 0.000 0.928 115 S CB -0.699 62.468 63.200 -0.054 0.000 0.781 115 S HN 0.578 nan 8.310 nan 0.000 0.518 116 L N 2.803 123.936 121.223 -0.151 0.000 2.490 116 L HA 0.252 4.624 4.340 0.052 0.000 0.274 116 L C -0.223 176.632 176.870 -0.025 0.000 1.201 116 L CA -0.119 54.643 54.840 -0.130 0.000 0.869 116 L CB 0.220 42.173 42.059 -0.176 0.000 1.123 116 L HN 0.235 nan 8.230 nan 0.000 0.484 117 D N 4.230 124.619 120.400 -0.018 0.000 2.210 117 D HA 0.315 4.986 4.640 0.052 0.000 0.249 117 D C -2.108 174.195 176.300 0.005 0.000 1.062 117 D CA -1.124 52.879 54.000 0.005 0.000 0.891 117 D CB 1.383 42.186 40.800 0.006 0.000 1.186 117 D HN 0.278 nan 8.370 nan 0.000 0.432 118 P HA 0.132 nan 4.420 nan 0.000 0.275 118 P C -0.637 176.662 177.300 -0.003 0.000 1.228 118 P CA -0.292 62.807 63.100 -0.001 0.000 0.786 118 P CB 1.097 32.792 31.700 -0.007 0.000 0.927 119 S N -0.269 115.428 115.700 -0.005 0.000 2.727 119 S HA 0.193 4.694 4.470 0.052 0.000 0.278 119 S C 0.596 175.177 174.600 -0.033 0.000 1.186 119 S CA -0.468 57.725 58.200 -0.011 0.000 0.836 119 S CB 0.802 64.005 63.200 0.005 0.000 1.186 119 S HN 0.301 nan 8.310 nan 0.000 0.499 120 D N 0.099 120.469 120.400 -0.050 0.000 2.178 120 D HA -0.013 4.658 4.640 0.052 0.000 0.201 120 D C 0.697 176.918 176.300 -0.132 0.000 0.980 120 D CA 1.462 55.400 54.000 -0.103 0.000 0.842 120 D CB -0.047 40.695 40.800 -0.098 0.000 0.948 120 D HN 0.494 nan 8.370 nan 0.000 0.472 121 D N -0.887 119.495 120.400 -0.031 0.000 2.349 121 D HA 0.154 4.826 4.640 0.052 0.000 0.214 121 D C -0.045 176.373 176.300 0.197 0.000 1.063 121 D CA 0.135 54.175 54.000 0.067 0.000 0.847 121 D CB 0.834 41.688 40.800 0.091 0.000 0.933 121 D HN 0.300 nan 8.370 nan 0.000 0.513 122 I N 1.442 122.082 120.570 0.116 0.000 2.493 122 I HA 0.180 4.382 4.170 0.052 0.000 0.279 122 I C -0.311 175.849 176.117 0.072 0.000 1.045 122 I CA -0.471 60.896 61.300 0.113 0.000 1.106 122 I CB 1.779 39.810 38.000 0.053 0.000 1.216 122 I HN -0.381 nan 8.210 nan 0.000 0.459 123 E N 6.763 127.037 120.200 0.124 0.000 2.197 123 E HA 0.627 5.009 4.350 0.052 0.000 0.281 123 E C -0.842 175.746 176.600 -0.019 0.000 0.995 123 E CA -0.569 55.861 56.400 0.052 0.000 0.808 123 E CB 2.514 32.282 29.700 0.113 0.000 1.093 123 E HN 0.449 nan 8.360 nan 0.000 0.394 124 I N 3.149 123.676 120.570 -0.072 0.000 2.498 124 I HA 0.380 4.581 4.170 0.052 0.000 0.290 124 I C -0.585 175.420 176.117 -0.187 0.000 1.032 124 I CA -1.121 60.071 61.300 -0.180 0.000 1.073 124 I CB 1.760 39.650 38.000 -0.184 0.000 1.251 124 I HN 0.260 nan 8.210 nan 0.000 0.426 125 V N 2.832 122.592 119.914 -0.257 0.000 2.925 125 V HA 0.538 4.690 4.120 0.052 0.000 0.311 125 V C -1.687 174.314 176.094 -0.155 0.000 1.104 125 V CA -0.907 61.302 62.300 -0.151 0.000 0.954 125 V CB 2.006 33.779 31.823 -0.083 0.000 1.022 125 V HN 0.649 nan 8.190 nan 0.000 0.427 126 Y N 2.438 122.663 120.300 -0.126 0.000 2.328 126 Y HA 0.677 5.264 4.550 0.062 0.000 0.337 126 Y C 0.012 175.908 175.900 -0.007 0.000 0.966 126 Y CA -0.688 57.395 58.100 -0.029 0.000 1.136 126 Y CB 1.689 40.173 38.460 0.039 0.000 1.170 126 Y HN 0.767 nan 8.280 nan 0.000 0.470 127 K N 5.154 125.222 120.400 -0.553 0.000 2.293 127 K HA 0.186 4.537 4.320 0.052 0.000 0.267 127 K C -0.780 175.493 176.600 -0.546 0.000 1.010 127 K CA -0.819 55.236 56.287 -0.388 0.000 0.875 127 K CB 0.725 33.097 32.500 -0.214 0.000 1.106 127 K HN 0.515 nan 8.250 nan 0.000 0.450 128 N N 3.309 121.808 118.700 -0.335 0.000 2.521 128 N HA 0.069 4.840 4.740 0.052 0.000 0.236 128 N C 0.269 175.715 175.510 -0.106 0.000 1.067 128 N CA -0.064 52.867 53.050 -0.198 0.000 0.939 128 N CB 0.490 38.975 38.487 -0.003 0.000 1.201 128 N HN 0.452 nan 8.380 nan 0.000 0.511 129 R N 1.630 122.066 120.500 -0.106 0.000 2.316 129 R HA 0.013 4.385 4.340 0.052 0.000 0.202 129 R C 1.341 177.623 176.300 -0.030 0.000 1.029 129 R CA 0.837 56.901 56.100 -0.060 0.000 1.018 129 R CB 0.204 30.473 30.300 -0.053 0.000 0.888 129 R HN 0.483 nan 8.270 nan 0.000 0.471 130 G N 0.046 108.836 108.800 -0.017 0.000 2.838 130 G HA2 -0.131 3.861 3.960 0.052 0.000 0.210 130 G HA3 -0.131 3.861 3.960 0.052 0.000 0.210 130 G C 1.277 176.179 174.900 0.003 0.000 1.153 130 G CA 0.233 45.332 45.100 -0.001 0.000 0.778 130 G HN 0.344 nan 8.290 nan 0.000 0.539 131 S N -0.175 115.526 115.700 0.003 0.000 2.524 131 S HA 0.327 4.828 4.470 0.052 0.000 0.216 131 S C 1.361 175.965 174.600 0.006 0.000 0.987 131 S CA 0.266 58.472 58.200 0.011 0.000 0.909 131 S CB 0.282 63.495 63.200 0.022 0.000 0.781 131 S HN 0.347 nan 8.310 nan 0.000 0.521 132 G N 1.187 109.983 108.800 -0.007 0.000 2.444 132 G HA2 0.443 4.434 3.960 0.052 0.000 0.268 132 G HA3 0.443 4.434 3.960 0.052 0.000 0.268 132 G C -0.857 174.028 174.900 -0.024 0.000 1.203 132 G CA -0.724 44.366 45.100 -0.016 0.000 0.835 132 G HN 0.421 nan 8.290 nan 0.000 0.543 133 K N 1.009 121.389 120.400 -0.032 0.000 2.159 133 K HA 0.627 4.978 4.320 0.052 0.000 0.266 133 K C -1.188 175.366 176.600 -0.076 0.000 0.975 133 K CA -0.727 55.536 56.287 -0.041 0.000 0.865 133 K CB 1.286 33.768 32.500 -0.029 0.000 1.087 133 K HN 0.354 nan 8.250 nan 0.000 0.446 134 L N 6.839 128.021 121.223 -0.069 0.000 2.439 134 L HA 0.526 4.897 4.340 0.052 0.000 0.270 134 L C -1.289 175.541 176.870 -0.068 0.000 0.972 134 L CA -0.674 54.115 54.840 -0.086 0.000 0.836 134 L CB 1.239 43.258 42.059 -0.067 0.000 1.255 134 L HN 0.718 nan 8.230 nan 0.000 0.404 135 I N 1.654 122.174 120.570 -0.083 0.000 2.545 135 I HA 0.854 5.056 4.170 0.052 0.000 0.292 135 I C 0.178 176.274 176.117 -0.034 0.000 1.040 135 I CA -0.616 60.653 61.300 -0.052 0.000 1.068 135 I CB 1.936 39.904 38.000 -0.053 0.000 1.251 135 I HN 0.548 nan 8.210 nan 0.000 0.424 136 G N 5.698 114.497 108.800 -0.000 0.000 2.451 136 G HA2 0.608 4.600 3.960 0.052 0.000 0.303 136 G HA3 0.608 4.600 3.960 0.052 0.000 0.303 136 G C -0.510 174.429 174.900 0.066 0.000 1.166 136 G CA -0.622 44.496 45.100 0.029 0.000 0.884 136 G HN 0.487 nan 8.290 nan 0.000 0.514 137 I N 1.181 121.820 120.570 0.115 0.000 2.404 137 I HA 0.214 4.416 4.170 0.052 0.000 0.293 137 I C -0.585 175.651 176.117 0.198 0.000 0.992 137 I CA -1.084 60.328 61.300 0.187 0.000 1.149 137 I CB 1.640 39.799 38.000 0.264 0.000 1.315 137 I HN 0.351 nan 8.210 nan 0.000 0.446 138 D N 5.604 126.120 120.400 0.193 0.000 2.417 138 D HA 0.073 4.745 4.640 0.052 0.000 0.250 138 D C 0.763 177.177 176.300 0.190 0.000 1.166 138 D CA 0.557 54.650 54.000 0.154 0.000 0.881 138 D CB 0.200 41.076 40.800 0.125 0.000 1.164 138 D HN 0.555 nan 8.370 nan 0.000 0.467 139 N N 0.091 118.828 118.700 0.062 0.000 2.863 139 N HA -0.236 4.535 4.740 0.052 0.000 0.245 139 N C -1.031 174.283 175.510 -0.327 0.000 1.001 139 N CA 0.869 53.849 53.050 -0.116 0.000 0.901 139 N CB -0.941 37.435 38.487 -0.185 0.000 1.124 139 N HN 0.495 nan 8.380 nan 0.000 0.582 140 W N 0.140 121.404 121.300 -0.060 0.000 2.739 140 W HA 0.704 5.394 4.660 0.050 0.000 0.331 140 W C -0.237 176.304 176.519 0.037 0.000 1.049 140 W CA -0.827 56.451 57.345 -0.112 0.000 1.234 140 W CB 1.184 30.529 29.460 -0.192 0.000 1.404 140 W HN 0.017 nan 8.180 nan 0.000 0.477 141 A N 5.158 128.177 122.820 0.332 0.000 3.051 141 A HA 0.500 4.851 4.320 0.052 0.000 0.257 141 A C -0.257 177.498 177.584 0.284 0.000 1.785 141 A CA 0.120 52.331 52.037 0.290 0.000 1.420 141 A CB -1.388 17.775 19.000 0.272 0.000 1.063 141 A HN 0.541 nan 8.150 nan 0.000 0.630 142 I N -2.646 118.042 120.570 0.197 0.000 2.994 142 I HA 0.795 4.997 4.170 0.052 0.000 0.306 142 I C -0.344 175.769 176.117 -0.006 0.000 1.195 142 I CA -0.835 60.458 61.300 -0.012 0.000 1.001 142 I CB 2.527 40.417 38.000 -0.182 0.000 1.244 142 I HN 0.109 nan 8.210 nan 0.000 0.437 143 T N 1.501 116.006 114.554 -0.082 0.000 2.893 143 T HA 0.726 5.107 4.350 0.052 0.000 0.291 143 T C -0.600 174.013 174.700 -0.145 0.000 1.028 143 T CA -0.713 61.343 62.100 -0.074 0.000 0.995 143 T CB 1.973 70.806 68.868 -0.059 0.000 1.051 143 T HN 0.477 nan 8.240 nan 0.000 0.470 144 I N 2.040 122.508 120.570 -0.170 0.000 2.404 144 I HA 0.566 4.767 4.170 0.052 0.000 0.293 144 I C -0.016 175.886 176.117 -0.358 0.000 0.992 144 I CA -0.759 60.350 61.300 -0.319 0.000 1.149 144 I CB 1.542 39.355 38.000 -0.313 0.000 1.315 144 I HN 0.815 nan 8.210 nan 0.000 0.446 145 K N 4.289 124.402 120.400 -0.479 0.000 2.468 145 K HA 0.555 4.906 4.320 0.052 0.000 0.252 145 K C -0.945 175.400 176.600 -0.424 0.000 0.932 145 K CA -0.339 55.738 56.287 -0.350 0.000 0.794 145 K CB 2.071 34.442 32.500 -0.216 0.000 1.241 145 K HN 0.728 nan 8.250 nan 0.000 0.428 146 S N 1.668 117.218 115.700 -0.251 0.000 2.640 146 S HA 0.376 4.878 4.470 0.052 0.000 0.320 146 S C -0.770 173.805 174.600 -0.042 0.000 1.097 146 S CA -0.542 57.586 58.200 -0.120 0.000 1.092 146 S CB 1.648 64.851 63.200 0.005 0.000 0.988 146 S HN 0.513 nan 8.310 nan 0.000 0.470 147 T N 1.596 116.140 114.554 -0.017 0.000 2.906 147 T HA 0.433 4.815 4.350 0.052 0.000 0.295 147 T C -1.327 173.387 174.700 0.024 0.000 1.061 147 T CA -0.545 61.550 62.100 -0.008 0.000 1.000 147 T CB 1.770 70.617 68.868 -0.036 0.000 1.103 147 T HN 0.796 nan 8.240 nan 0.000 0.486 148 E N 2.420 122.630 120.200 0.016 0.000 2.194 148 E HA 0.275 4.657 4.350 0.052 0.000 0.284 148 E C -0.854 175.751 176.600 0.009 0.000 1.035 148 E CA -0.193 56.225 56.400 0.031 0.000 0.836 148 E CB 0.527 30.250 29.700 0.038 0.000 1.070 148 E HN 0.542 nan 8.360 nan 0.000 0.401 149 E N 5.168 125.384 120.200 0.026 0.000 2.316 149 E HA 0.273 4.654 4.350 0.052 0.000 0.254 149 E C -0.745 175.879 176.600 0.039 0.000 0.902 149 E CA -0.405 56.002 56.400 0.011 0.000 0.801 149 E CB 1.467 31.168 29.700 0.001 0.000 1.270 149 E HN 0.513 nan 8.360 nan 0.000 0.414 150 I N 4.542 125.156 120.570 0.073 0.000 2.312 150 I HA 0.256 4.457 4.170 0.052 0.000 0.291 150 I C -2.274 173.873 176.117 0.050 0.000 1.031 150 I CA -2.074 59.274 61.300 0.081 0.000 1.293 150 I CB 0.715 38.796 38.000 0.136 0.000 1.403 150 I HN 0.122 nan 8.210 nan 0.000 0.484 151 P HA 0.297 nan 4.420 nan 0.000 0.285 151 P C -0.973 176.325 177.300 -0.003 0.000 1.259 151 P CA -0.468 62.628 63.100 -0.006 0.000 0.794 151 P CB 0.887 32.580 31.700 -0.012 0.000 0.940 152 L N 3.937 125.149 121.223 -0.018 0.000 2.262 152 L HA 0.360 4.732 4.340 0.052 0.000 0.288 152 L C 0.159 177.023 176.870 -0.011 0.000 1.035 152 L CA -0.331 54.507 54.840 -0.003 0.000 0.820 152 L CB 1.061 43.127 42.059 0.012 0.000 1.204 152 L HN 0.197 nan 8.230 nan 0.000 0.424 153 V N 0.671 120.580 119.914 -0.009 0.000 2.881 153 V HA 0.924 5.075 4.120 0.052 0.000 0.316 153 V C 0.456 176.545 176.094 -0.010 0.000 1.070 153 V CA -1.174 61.118 62.300 -0.014 0.000 0.976 153 V CB 1.511 33.322 31.823 -0.020 0.000 1.038 153 V HN 0.744 nan 8.190 nan 0.000 0.446 154 A N 1.707 124.519 122.820 -0.013 0.000 2.462 154 A HA 0.597 4.948 4.320 0.052 0.000 0.243 154 A C 1.548 179.126 177.584 -0.009 0.000 1.076 154 A CA 0.612 52.643 52.037 -0.009 0.000 0.773 154 A CB -0.366 18.627 19.000 -0.011 0.000 1.010 154 A HN 2.744 nan 8.150 nan 0.000 0.493 155 G N 0.138 108.935 108.800 -0.006 0.000 2.417 155 G HA2 -0.007 3.984 3.960 0.052 0.000 0.233 155 G HA3 -0.007 3.984 3.960 0.052 0.000 0.233 155 G C 0.743 175.639 174.900 -0.007 0.000 1.103 155 G CA 1.051 46.148 45.100 -0.007 0.000 0.647 155 G HN 1.804 nan 8.290 nan 0.000 0.512 156 K N 1.287 121.683 120.400 -0.007 0.000 2.355 156 K HA 0.678 5.030 4.320 0.052 0.000 0.270 156 K C 1.051 177.647 176.600 -0.006 0.000 1.003 156 K CA 0.676 56.958 56.287 -0.008 0.000 0.957 156 K CB -0.006 nan 32.500 nan 0.000 0.939 156 K HN 1.974 nan 8.250 nan 0.000 0.482 157 S N -0.050 115.646 115.700 -0.007 0.000 2.546 157 S HA 0.397 4.899 4.470 0.052 0.000 0.290 157 S C 0.549 175.145 174.600 -0.008 0.000 1.262 157 S CA 0.074 58.269 58.200 -0.008 0.000 1.083 157 S CB -0.264 62.930 63.200 -0.010 0.000 0.859 157 S HN 1.057 nan 8.310 nan 0.000 0.495 158 K N 4.240 124.637 120.400 -0.006 0.000 2.336 158 K HA 0.380 4.732 4.320 0.052 0.000 0.290 158 K C 0.009 176.601 176.600 -0.014 0.000 1.067 158 K CA -0.171 56.113 56.287 -0.005 0.000 0.962 158 K CB -0.654 nan 32.500 nan 0.000 1.008 158 K HN 0.749 nan 8.250 nan 0.000 0.467 159 I N 1.504 122.063 120.570 -0.018 0.000 2.532 159 I HA 0.079 4.280 4.170 0.052 0.000 0.292 159 I C 0.720 176.809 176.117 -0.047 0.000 1.014 159 I CA -0.759 60.519 61.300 -0.036 0.000 1.340 159 I CB 1.814 39.787 38.000 -0.045 0.000 1.422 159 I HN 0.568 nan 8.210 nan 0.000 0.528 160 S N 5.231 120.895 115.700 -0.061 0.000 2.811 160 S HA -0.028 4.473 4.470 0.052 0.000 0.325 160 S C 0.188 174.724 174.600 -0.107 0.000 1.224 160 S CA 0.024 58.179 58.200 -0.075 0.000 1.125 160 S CB -0.427 62.726 63.200 -0.079 0.000 0.867 160 S HN 0.402 nan 8.310 nan 0.000 0.512 161 K N 3.646 123.987 120.400 -0.099 0.000 2.219 161 K HA 0.204 4.555 4.320 0.052 0.000 0.258 161 K C -1.882 174.595 176.600 -0.206 0.000 1.008 161 K CA -1.360 54.843 56.287 -0.141 0.000 0.928 161 K CB 0.048 32.466 32.500 -0.136 0.000 0.983 161 K HN 0.384 nan 8.250 nan 0.000 0.484 162 P HA 0.030 nan 4.420 nan 0.000 0.271 162 P C -1.441 175.759 177.300 -0.167 0.000 1.216 162 P CA -0.271 62.631 63.100 -0.329 0.000 0.776 162 P CB 0.480 31.821 31.700 -0.598 0.000 0.881 163 K N 2.584 122.924 120.400 -0.100 0.000 2.339 163 K HA 0.326 4.678 4.320 0.052 0.000 0.286 163 K C 0.153 176.831 176.600 0.130 0.000 1.050 163 K CA -0.525 55.762 56.287 0.001 0.000 0.956 163 K CB 0.206 32.702 32.500 -0.007 0.000 0.990 163 K HN 0.203 nan 8.250 nan 0.000 0.475 164 I N 4.567 125.200 120.570 0.105 0.000 2.379 164 I HA -0.026 4.175 4.170 0.052 0.000 0.290 164 I C 1.346 177.513 176.117 0.084 0.000 1.063 164 I CA -0.035 61.336 61.300 0.119 0.000 1.351 164 I CB 0.292 38.327 38.000 0.058 0.000 1.410 164 I HN 1.017 nan 8.210 nan 0.000 0.505 165 T N 1.169 115.780 114.554 0.095 0.000 3.051 165 T HA 0.201 4.583 4.350 0.052 0.000 0.255 165 T C 1.304 176.025 174.700 0.036 0.000 1.085 165 T CA 0.610 62.748 62.100 0.063 0.000 1.109 165 T CB 0.498 69.412 68.868 0.076 0.000 0.921 165 T HN 0.855 nan 8.240 nan 0.000 0.488 166 G N 1.148 109.960 108.800 0.020 0.000 2.195 166 G HA2 -0.274 3.717 3.960 0.052 0.000 0.224 166 G HA3 -0.274 3.717 3.960 0.052 0.000 0.224 166 G C 0.938 175.833 174.900 -0.009 0.000 0.990 166 G CA 0.581 45.685 45.100 0.006 0.000 0.639 166 G HN 1.283 nan 8.290 nan 0.000 0.514 167 S N -0.005 115.688 115.700 -0.011 0.000 2.582 167 S HA 0.510 5.012 4.470 0.052 0.000 0.234 167 S C 0.343 174.905 174.600 -0.063 0.000 0.961 167 S CA 0.342 58.530 58.200 -0.019 0.000 0.953 167 S CB 0.621 63.825 63.200 0.006 0.000 0.800 167 S HN 0.392 nan 8.310 nan 0.000 0.471 168 E N 2.176 122.298 120.200 -0.129 0.000 2.383 168 E HA 0.358 4.740 4.350 0.052 0.000 0.264 168 E C 0.074 176.567 176.600 -0.178 0.000 1.050 168 E CA 0.081 56.322 56.400 -0.265 0.000 0.896 168 E CB 0.499 29.932 29.700 -0.444 0.000 0.982 168 E HN 0.382 nan 8.360 nan 0.000 0.424 169 R N 1.829 122.218 120.500 -0.185 0.000 2.486 169 R HA 0.576 4.948 4.340 0.052 0.000 0.286 169 R C -0.251 175.955 176.300 -0.156 0.000 0.999 169 R CA -0.546 55.482 56.100 -0.121 0.000 0.993 169 R CB 0.955 31.204 30.300 -0.085 0.000 1.084 169 R HN 0.454 nan 8.270 nan 0.000 0.487 170 I N 2.098 122.590 120.570 -0.131 0.000 2.545 170 I HA 0.388 4.589 4.170 0.052 0.000 0.292 170 I C -0.794 175.146 176.117 -0.295 0.000 1.040 170 I CA -0.943 60.219 61.300 -0.231 0.000 1.068 170 I CB 2.110 39.977 38.000 -0.222 0.000 1.251 170 I HN 0.368 nan 8.210 nan 0.000 0.424 171 M N 5.996 125.348 119.600 -0.413 0.000 2.395 171 M HA 0.514 5.026 4.480 0.052 0.000 0.307 171 M C -1.895 174.096 176.300 -0.515 0.000 1.091 171 M CA -0.262 54.842 55.300 -0.327 0.000 0.919 171 M CB 1.611 34.123 32.600 -0.146 0.000 1.662 171 M HN 0.305 nan 8.290 nan 0.000 0.440 172 Y N 3.223 123.540 120.300 0.028 0.000 2.364 172 Y HA 0.716 5.299 4.550 0.054 0.000 0.340 172 Y C -0.359 175.544 175.900 0.004 0.000 0.975 172 Y CA -0.628 57.490 58.100 0.031 0.000 1.089 172 Y CB 1.649 40.154 38.460 0.075 0.000 1.192 172 Y HN 0.483 nan 8.280 nan 0.000 0.454 173 R N 2.510 123.071 120.500 0.102 0.000 2.483 173 R HA 0.258 4.629 4.340 0.052 0.000 0.303 173 R C -1.919 174.364 176.300 -0.029 0.000 0.987 173 R CA -0.995 55.111 56.100 0.010 0.000 0.881 173 R CB 1.842 32.099 30.300 -0.071 0.000 1.177 173 R HN 0.652 nan 8.270 nan 0.000 0.451 174 Y N 3.331 123.549 120.300 -0.136 0.000 2.341 174 Y HA 0.342 4.931 4.550 0.066 0.000 0.340 174 Y C -0.680 175.049 175.900 -0.285 0.000 0.997 174 Y CA -0.304 57.679 58.100 -0.195 0.000 1.149 174 Y CB 0.908 39.295 38.460 -0.122 0.000 1.171 174 Y HN 0.320 nan 8.280 nan 0.000 0.494 175 K N 3.723 123.504 120.400 -1.031 0.000 2.371 175 K HA 0.502 4.854 4.320 0.052 0.000 0.251 175 K C -1.154 174.940 176.600 -0.844 0.000 0.934 175 K CA -0.983 54.773 56.287 -0.886 0.000 0.798 175 K CB 2.054 33.901 32.500 -1.089 0.000 1.204 175 K HN 0.501 nan 8.250 nan 0.000 0.427 176 T N 2.392 116.686 114.554 -0.434 0.000 2.842 176 T HA 0.282 4.664 4.350 0.052 0.000 0.308 176 T C -0.747 173.874 174.700 -0.132 0.000 1.041 176 T CA -0.536 61.409 62.100 -0.258 0.000 0.964 176 T CB 0.453 69.275 68.868 -0.077 0.000 0.972 176 T HN 0.414 nan 8.240 nan 0.000 0.460 177 R N 2.880 123.290 120.500 -0.150 0.000 2.437 177 R HA 0.509 4.880 4.340 0.052 0.000 0.310 177 R C -1.521 174.652 176.300 -0.213 0.000 0.955 177 R CA -0.651 55.437 56.100 -0.020 0.000 0.851 177 R CB 0.859 31.255 30.300 0.160 0.000 1.161 177 R HN 0.502 nan 8.270 nan 0.000 0.446 178 Y N 1.591 121.899 120.300 0.013 0.000 2.331 178 Y HA 0.359 4.938 4.550 0.049 0.000 0.338 178 Y C -0.157 175.497 175.900 -0.410 0.000 0.992 178 Y CA -0.445 57.517 58.100 -0.229 0.000 1.121 178 Y CB 2.398 40.768 38.460 -0.150 0.000 1.184 178 Y HN 0.466 nan 8.280 nan 0.000 0.469 179 S N 4.232 119.647 115.700 -0.474 0.000 2.478 179 S HA 0.602 5.104 4.470 0.052 0.000 0.312 179 S C -1.275 172.962 174.600 -0.606 0.000 1.094 179 S CA -0.723 57.251 58.200 -0.378 0.000 1.081 179 S CB 0.306 63.406 63.200 -0.168 0.000 1.007 179 S HN 0.388 nan 8.310 nan 0.000 0.475 180 F N 1.296 121.215 119.950 -0.051 0.000 2.403 180 F HA 0.308 4.866 4.527 0.051 0.000 0.355 180 F C 0.775 176.534 175.800 -0.069 0.000 1.119 180 F CA -0.739 57.221 58.000 -0.066 0.000 1.007 180 F CB 1.329 40.238 39.000 -0.151 0.000 1.194 180 F HN 0.291 nan 8.300 nan 0.000 0.443 181 T N 5.189 119.803 114.554 0.100 0.000 2.855 181 T HA 0.182 4.564 4.350 0.052 0.000 0.290 181 T C 1.851 176.601 174.700 0.083 0.000 0.941 181 T CA -0.171 61.966 62.100 0.062 0.000 1.030 181 T CB -0.170 68.717 68.868 0.031 0.000 0.935 181 T HN 0.595 nan 8.240 nan 0.000 0.564 182 I N 0.977 121.593 120.570 0.075 0.000 2.546 182 I HA 0.071 4.273 4.170 0.052 0.000 0.255 182 I C 0.632 176.788 176.117 0.065 0.000 1.163 182 I CA 0.289 61.639 61.300 0.083 0.000 1.457 182 I CB -0.234 37.817 38.000 0.085 0.000 1.092 182 I HN 0.525 nan 8.210 nan 0.000 0.434 183 N N 0.304 119.034 118.700 0.050 0.000 3.308 183 N HA 0.148 4.919 4.740 0.052 0.000 0.276 183 N C 0.098 175.627 175.510 0.032 0.000 1.533 183 N CA -0.654 52.419 53.050 0.039 0.000 0.878 183 N CB 0.466 38.975 38.487 0.037 0.000 1.566 183 N HN 0.018 nan 8.380 nan 0.000 0.546 184 K N -1.139 119.276 120.400 0.025 0.000 2.360 184 K HA 0.018 4.370 4.320 0.052 0.000 0.201 184 K C -0.042 176.573 176.600 0.026 0.000 1.046 184 K CA 1.212 57.511 56.287 0.021 0.000 0.945 184 K CB -0.351 32.157 32.500 0.014 0.000 0.750 184 K HN 0.415 nan 8.250 nan 0.000 0.464 185 N N 0.557 119.275 118.700 0.030 0.000 2.197 185 N HA 0.015 4.786 4.740 0.052 0.000 0.201 185 N C -0.307 175.230 175.510 0.045 0.000 1.148 185 N CA 0.380 53.453 53.050 0.038 0.000 0.883 185 N CB 1.175 39.680 38.487 0.030 0.000 1.012 185 N HN 0.310 nan 8.380 nan 0.000 0.507 186 S N -0.316 115.409 115.700 0.041 0.000 2.579 186 S HA 0.647 5.148 4.470 0.052 0.000 0.272 186 S C -0.831 173.792 174.600 0.038 0.000 1.141 186 S CA -0.948 57.278 58.200 0.043 0.000 0.843 186 S CB 3.108 66.335 63.200 0.045 0.000 1.122 186 S HN 0.110 nan 8.310 nan 0.000 0.468 187 R N 0.998 121.519 120.500 0.035 0.000 2.604 187 R HA 0.567 4.938 4.340 0.052 0.000 0.281 187 R C -1.621 174.685 176.300 0.010 0.000 1.020 187 R CA -0.783 55.331 56.100 0.024 0.000 0.899 187 R CB 1.147 31.460 30.300 0.022 0.000 1.205 187 R HN 0.725 nan 8.270 nan 0.000 0.450 188 I N 3.572 124.128 120.570 -0.023 0.000 2.315 188 I HA 0.258 4.459 4.170 0.052 0.000 0.291 188 I C -0.687 175.455 176.117 0.043 0.000 1.006 188 I CA -0.322 60.935 61.300 -0.072 0.000 1.265 188 I CB 1.540 39.299 38.000 -0.401 0.000 1.387 188 I HN 0.564 nan 8.210 nan 0.000 0.475 189 D N 6.505 126.941 120.400 0.060 0.000 2.308 189 D HA 0.477 5.149 4.640 0.052 0.000 0.242 189 D C -0.624 175.770 176.300 0.156 0.000 1.059 189 D CA -0.159 53.901 54.000 0.099 0.000 0.830 189 D CB 2.756 43.610 40.800 0.090 0.000 1.161 189 D HN 0.269 nan 8.370 nan 0.000 0.494 190 I N 1.216 121.930 120.570 0.240 0.000 2.466 190 I HA 0.400 4.601 4.170 0.052 0.000 0.289 190 I C -1.071 175.312 176.117 0.444 0.000 1.026 190 I CA 0.049 61.544 61.300 0.324 0.000 1.078 190 I CB 1.882 40.055 38.000 0.289 0.000 1.249 190 I HN 0.161 nan 8.210 nan 0.000 0.429 191 T N 5.374 120.183 114.554 0.425 0.000 2.916 191 T HA 0.309 4.690 4.350 0.052 0.000 0.298 191 T C -1.377 173.454 174.700 0.219 0.000 1.031 191 T CA -0.513 61.777 62.100 0.318 0.000 0.993 191 T CB 1.370 70.309 68.868 0.118 0.000 1.045 191 T HN 0.550 nan 8.240 nan 0.000 0.454 192 D N 2.792 123.245 120.400 0.089 0.000 2.359 192 D HA 0.388 5.059 4.640 0.052 0.000 0.230 192 D C -0.761 175.388 176.300 -0.252 0.000 1.118 192 D CA -0.344 53.512 54.000 -0.239 0.000 0.844 192 D CB 0.901 41.607 40.800 -0.157 0.000 1.059 192 D HN 0.198 nan 8.370 nan 0.000 0.493 193 V N 4.529 124.246 119.914 -0.329 0.000 2.495 193 V HA 0.380 4.531 4.120 0.052 0.000 0.298 193 V C 0.184 176.150 176.094 -0.214 0.000 1.031 193 V CA -0.879 61.274 62.300 -0.246 0.000 0.871 193 V CB 1.857 33.568 31.823 -0.186 0.000 0.988 193 V HN 0.375 nan 8.190 nan 0.000 0.432 194 K N 2.428 122.755 120.400 -0.122 0.000 2.339 194 K HA 0.597 4.948 4.320 0.052 0.000 0.264 194 K C -0.562 176.025 176.600 -0.022 0.000 0.986 194 K CA -0.134 56.116 56.287 -0.060 0.000 0.866 194 K CB 1.787 34.292 32.500 0.009 0.000 1.103 194 K HN 0.646 nan 8.250 nan 0.000 0.441 195 S N 1.733 117.417 115.700 -0.026 0.000 2.473 195 S HA 0.553 5.054 4.470 0.052 0.000 0.307 195 S C -1.240 173.386 174.600 0.042 0.000 1.094 195 S CA -0.452 57.754 58.200 0.009 0.000 1.070 195 S CB 1.271 64.461 63.200 -0.016 0.000 1.019 195 S HN 0.506 nan 8.310 nan 0.000 0.480 196 S N 3.716 119.477 115.700 0.100 0.000 2.537 196 S HA 0.600 5.101 4.470 0.052 0.000 0.271 196 S C -2.482 172.249 174.600 0.217 0.000 1.148 196 S CA -1.177 57.104 58.200 0.135 0.000 0.868 196 S CB 1.872 65.148 63.200 0.126 0.000 1.115 196 S HN 0.544 nan 8.310 nan 0.000 0.461 197 P HA 0.206 nan 4.420 nan 0.000 0.236 197 P C 0.293 177.792 177.300 0.331 0.000 1.177 197 P CA 0.333 63.546 63.100 0.189 0.000 0.773 197 P CB -0.320 31.443 31.700 0.106 0.000 0.878 198 I N -5.578 115.174 120.570 0.305 0.000 3.002 198 I HA 0.382 4.583 4.170 0.052 0.000 0.310 198 I C 1.257 177.363 176.117 -0.020 0.000 1.087 198 I CA -1.336 60.092 61.300 0.214 0.000 1.017 198 I CB 1.691 39.784 38.000 0.154 0.000 1.226 198 I HN -0.398 nan 8.210 nan 0.000 0.443 199 I N 0.583 120.996 120.570 -0.262 0.000 2.406 199 I HA -0.057 4.144 4.170 0.052 0.000 0.249 199 I C 0.688 176.759 176.117 -0.077 0.000 1.122 199 I CA 0.879 61.963 61.300 -0.361 0.000 1.431 199 I CB -0.067 37.705 38.000 -0.381 0.000 1.087 199 I HN 0.660 nan 8.210 nan 0.000 0.424 200 W N 4.001 125.214 121.300 -0.145 0.000 2.443 200 W HA -0.082 4.609 4.660 0.052 0.000 0.335 200 W C 1.011 177.482 176.519 -0.080 0.000 1.382 200 W CA 0.082 57.368 57.345 -0.099 0.000 1.305 200 W CB 0.036 29.454 29.460 -0.070 0.000 1.283 200 W HN 0.019 nan 8.180 nan 0.000 0.567 201 K N 4.251 124.275 120.400 -0.625 0.000 3.035 201 K HA -0.304 4.047 4.320 0.052 0.000 0.262 201 K C 0.956 177.335 176.600 -0.369 0.000 1.024 201 K CA 0.621 56.502 56.287 -0.678 0.000 0.748 201 K CB -1.349 30.440 32.500 -1.186 0.000 1.247 201 K HN 0.641 nan 8.250 nan 0.000 0.482 202 L N 0.173 121.254 121.223 -0.237 0.000 2.012 202 L HA -0.160 4.211 4.340 0.052 0.000 0.210 202 L C 1.915 178.691 176.870 -0.157 0.000 1.073 202 L CA 1.861 56.614 54.840 -0.144 0.000 0.748 202 L CB -0.167 41.832 42.059 -0.101 0.000 0.891 202 L HN 0.345 nan 8.230 nan 0.000 0.431 203 M N -0.797 118.668 119.600 -0.224 0.000 2.539 203 M HA -0.067 4.444 4.480 0.052 0.000 0.261 203 M C 1.857 178.060 176.300 -0.161 0.000 1.069 203 M CA 1.557 56.721 55.300 -0.227 0.000 1.081 203 M CB -1.879 30.544 32.600 -0.295 0.000 1.412 203 M HN 0.635 nan 8.290 nan 0.000 0.482 204 T N -2.261 112.182 114.554 -0.184 0.000 3.023 204 T HA 0.224 4.605 4.350 0.052 0.000 0.253 204 T C 0.652 175.269 174.700 -0.137 0.000 1.038 204 T CA -0.170 61.831 62.100 -0.167 0.000 0.962 204 T CB -0.562 68.174 68.868 -0.222 0.000 1.018 204 T HN 0.175 nan 8.240 nan 0.000 0.521 205 V N 0.489 120.327 119.914 -0.126 0.000 2.843 205 V HA 0.466 4.617 4.120 0.052 0.000 0.305 205 V C -2.721 173.326 176.094 -0.078 0.000 1.065 205 V CA -2.200 60.046 62.300 -0.091 0.000 1.116 205 V CB -0.073 31.711 31.823 -0.065 0.000 0.968 205 V HN 0.039 nan 8.190 nan 0.000 0.487 206 P HA 0.181 nan 4.420 nan 0.000 0.265 206 P C -0.180 177.053 177.300 -0.112 0.000 1.193 206 P CA 0.396 63.455 63.100 -0.068 0.000 0.765 206 P CB 0.436 32.111 31.700 -0.042 0.000 0.823 207 S N 2.463 118.064 115.700 -0.165 0.000 2.580 207 S HA 0.230 4.732 4.470 0.052 0.000 0.274 207 S C 0.219 174.497 174.600 -0.537 0.000 1.329 207 S CA -0.297 57.688 58.200 -0.359 0.000 1.036 207 S CB 0.047 62.952 63.200 -0.493 0.000 0.919 207 S HN 0.400 nan 8.310 nan 0.000 0.515 208 N N 0.766 119.117 118.700 -0.581 0.000 2.319 208 N HA 0.406 5.177 4.740 0.052 0.000 0.305 208 N C -1.709 173.386 175.510 -0.692 0.000 1.103 208 N CA -0.313 52.454 53.050 -0.472 0.000 0.815 208 N CB 1.402 39.776 38.487 -0.188 0.000 1.288 208 N HN 0.465 nan 8.380 nan 0.000 0.493 209 Y N 0.423 120.710 120.300 -0.022 0.000 2.352 209 Y HA 0.373 4.954 4.550 0.051 0.000 0.339 209 Y C 0.230 176.174 175.900 0.075 0.000 0.992 209 Y CA -0.607 57.489 58.100 -0.006 0.000 1.100 209 Y CB 1.523 39.985 38.460 0.003 0.000 1.192 209 Y HN 0.250 nan 8.280 nan 0.000 0.458 210 E N 3.004 123.334 120.200 0.217 0.000 2.248 210 E HA 0.567 4.948 4.350 0.052 0.000 0.267 210 E C -1.785 174.948 176.600 0.221 0.000 0.877 210 E CA -1.090 55.418 56.400 0.181 0.000 0.759 210 E CB 2.827 32.589 29.700 0.103 0.000 1.182 210 E HN 0.406 nan 8.360 nan 0.000 0.418 211 L N 2.174 123.522 121.223 0.208 0.000 2.409 211 L HA 0.494 4.866 4.340 0.052 0.000 0.272 211 L C -1.539 175.477 176.870 0.245 0.000 0.980 211 L CA -0.199 54.749 54.840 0.181 0.000 0.826 211 L CB 1.684 43.798 42.059 0.092 0.000 1.268 211 L HN 0.477 nan 8.230 nan 0.000 0.407 212 E N 3.756 124.071 120.200 0.191 0.000 2.383 212 E HA 0.578 4.959 4.350 0.052 0.000 0.275 212 E C -1.619 175.088 176.600 0.179 0.000 0.918 212 E CA -0.527 56.009 56.400 0.227 0.000 0.764 212 E CB 2.659 32.436 29.700 0.129 0.000 1.252 212 E HN 0.651 nan 8.360 nan 0.000 0.449 213 L N 1.497 122.862 121.223 0.236 0.000 2.295 213 L HA 0.595 4.967 4.340 0.052 0.000 0.285 213 L C -0.927 176.014 176.870 0.119 0.000 1.035 213 L CA -0.461 54.478 54.840 0.165 0.000 0.806 213 L CB 1.100 43.303 42.059 0.240 0.000 1.214 213 L HN 0.519 nan 8.230 nan 0.000 0.426 214 E N 4.152 124.401 120.200 0.082 0.000 2.210 214 E HA 0.474 4.856 4.350 0.052 0.000 0.266 214 E C -1.406 175.229 176.600 0.059 0.000 0.883 214 E CA -0.474 55.965 56.400 0.065 0.000 0.761 214 E CB 1.555 31.285 29.700 0.049 0.000 1.156 214 E HN 0.589 nan 8.360 nan 0.000 0.412 215 L N 5.616 126.858 121.223 0.031 0.000 2.395 215 L HA 0.349 4.721 4.340 0.052 0.000 0.269 215 L C 0.879 177.817 176.870 0.113 0.000 1.133 215 L CA -0.196 54.651 54.840 0.011 0.000 0.812 215 L CB 0.751 42.699 42.059 -0.185 0.000 1.125 215 L HN 0.749 nan 8.230 nan 0.000 0.452 216 I N 0.564 121.217 120.570 0.138 0.000 3.445 216 I HA 0.100 4.302 4.170 0.052 0.000 0.288 216 I C 0.320 176.545 176.117 0.181 0.000 1.198 216 I CA 0.377 61.762 61.300 0.142 0.000 1.417 216 I CB 0.292 38.335 38.000 0.071 0.000 1.205 216 I HN 0.619 nan 8.210 nan 0.000 0.448 217 N N 0.854 119.658 118.700 0.173 0.000 2.525 217 N HA 0.221 4.993 4.740 0.052 0.000 0.270 217 N C -1.001 174.628 175.510 0.199 0.000 1.321 217 N CA -0.677 52.447 53.050 0.122 0.000 0.797 217 N CB 2.111 40.618 38.487 0.034 0.000 1.529 217 N HN -0.083 nan 8.380 nan 0.000 0.491 218 K N 1.470 121.947 120.400 0.128 0.000 2.414 218 K HA 0.229 4.580 4.320 0.052 0.000 0.272 218 K C -0.297 176.302 176.600 -0.002 0.000 0.993 218 K CA 0.174 56.516 56.287 0.091 0.000 0.964 218 K CB 0.285 32.779 32.500 -0.011 0.000 0.925 218 K HN 0.617 nan 8.250 nan 0.000 0.487 219 I N -0.947 119.585 120.570 -0.064 0.000 3.074 219 I HA 0.340 4.542 4.170 0.052 0.000 0.310 219 I C -0.418 175.646 176.117 -0.088 0.000 1.153 219 I CA -1.176 60.088 61.300 -0.060 0.000 0.993 219 I CB 1.757 39.729 38.000 -0.046 0.000 1.237 219 I HN 0.549 nan 8.210 nan 0.000 0.443 220 D N 2.109 122.475 120.400 -0.057 0.000 2.399 220 D HA 0.109 4.780 4.640 0.052 0.000 0.241 220 D C 0.935 177.189 176.300 -0.077 0.000 1.133 220 D CA 0.054 54.017 54.000 -0.060 0.000 0.890 220 D CB 1.783 42.571 40.800 -0.019 0.000 1.201 220 D HN 0.775 nan 8.370 nan 0.000 0.432 221 I N 3.657 124.146 120.570 -0.134 0.000 2.454 221 I HA -0.271 3.931 4.170 0.052 0.000 0.254 221 I C 1.687 177.806 176.117 0.004 0.000 1.156 221 I CA 0.815 62.028 61.300 -0.144 0.000 1.433 221 I CB 0.005 37.754 38.000 -0.420 0.000 1.082 221 I HN 0.392 nan 8.210 nan 0.000 0.432 222 N N 0.110 118.828 118.700 0.029 0.000 2.244 222 N HA -0.128 4.644 4.740 0.052 0.000 0.183 222 N C 1.650 177.198 175.510 0.062 0.000 1.016 222 N CA 1.867 54.975 53.050 0.096 0.000 0.866 222 N CB -0.277 38.280 38.487 0.117 0.000 0.980 222 N HN 0.384 nan 8.380 nan 0.000 0.430 223 T N 1.984 116.561 114.554 0.038 0.000 2.777 223 T HA -0.080 4.302 4.350 0.052 0.000 0.266 223 T C 2.029 176.756 174.700 0.045 0.000 1.040 223 T CA 0.448 62.568 62.100 0.033 0.000 1.141 223 T CB -0.248 68.630 68.868 0.017 0.000 0.868 223 T HN 0.080 nan 8.240 nan 0.000 0.444 224 L N 1.363 122.617 121.223 0.052 0.000 2.046 224 L HA -0.008 4.363 4.340 0.052 0.000 0.208 224 L C 2.400 179.342 176.870 0.120 0.000 1.077 224 L CA 1.881 56.778 54.840 0.095 0.000 0.747 224 L CB -0.560 41.565 42.059 0.111 0.000 0.896 224 L HN 0.235 nan 8.230 nan 0.000 0.432 225 E N -1.120 119.145 120.200 0.108 0.000 2.077 225 E HA -0.188 4.193 4.350 0.052 0.000 0.193 225 E C 2.095 178.668 176.600 -0.045 0.000 0.989 225 E CA 1.269 57.643 56.400 -0.044 0.000 0.800 225 E CB -0.016 29.638 29.700 -0.076 0.000 0.746 225 E HN 0.576 nan 8.360 nan 0.000 0.452 226 S N 0.495 116.201 115.700 0.010 0.000 2.382 226 S HA -0.154 4.348 4.470 0.052 0.000 0.228 226 S C 1.683 176.309 174.600 0.043 0.000 1.027 226 S CA 1.121 59.332 58.200 0.019 0.000 0.991 226 S CB -0.176 63.042 63.200 0.029 0.000 0.823 226 S HN 0.318 nan 8.310 nan 0.000 0.469 227 E N 0.781 121.017 120.200 0.061 0.000 2.106 227 E HA -0.031 4.351 4.350 0.052 0.000 0.192 227 E C 1.949 178.616 176.600 0.112 0.000 0.984 227 E CA 0.718 57.169 56.400 0.084 0.000 0.806 227 E CB -0.192 29.561 29.700 0.088 0.000 0.750 227 E HN 0.429 nan 8.360 nan 0.000 0.458 228 L N 0.581 121.882 121.223 0.130 0.000 2.109 228 L HA -0.144 4.228 4.340 0.052 0.000 0.207 228 L C 2.415 179.439 176.870 0.256 0.000 1.086 228 L CA 0.638 55.609 54.840 0.219 0.000 0.760 228 L CB -0.294 41.867 42.059 0.170 0.000 0.910 228 L HN 0.172 nan 8.230 nan 0.000 0.437 229 L N -0.155 121.156 121.223 0.147 0.000 2.083 229 L HA -0.233 4.139 4.340 0.052 0.000 0.209 229 L C 2.524 179.493 176.870 0.165 0.000 1.083 229 L CA 1.128 56.069 54.840 0.169 0.000 0.752 229 L CB -0.601 41.481 42.059 0.039 0.000 0.899 229 L HN 0.429 nan 8.230 nan 0.000 0.433 230 N N 0.096 118.852 118.700 0.093 0.000 2.120 230 N HA -0.157 4.614 4.740 0.052 0.000 0.188 230 N C 1.743 177.249 175.510 -0.005 0.000 1.024 230 N CA 1.547 54.623 53.050 0.044 0.000 0.852 230 N CB 0.194 38.712 38.487 0.052 0.000 1.003 230 N HN 0.117 nan 8.380 nan 0.000 0.424 231 V N 0.600 120.499 119.914 -0.025 0.000 2.379 231 V HA -0.151 4.001 4.120 0.052 0.000 0.245 231 V C 1.942 177.910 176.094 -0.210 0.000 1.044 231 V CA 1.198 63.368 62.300 -0.216 0.000 1.036 231 V CB -0.774 30.730 31.823 -0.531 0.000 0.664 231 V HN 0.144 nan 8.190 nan 0.000 0.453 232 F N -0.371 119.622 119.950 0.072 0.000 2.216 232 F HA -0.134 4.429 4.527 0.060 0.000 0.300 232 F C 2.370 178.208 175.800 0.064 0.000 1.085 232 F CA 1.464 59.558 58.000 0.156 0.000 1.326 232 F CB -0.600 38.595 39.000 0.325 0.000 1.027 232 F HN 0.078 nan 8.300 nan 0.000 0.497 233 M N -0.952 118.756 119.600 0.179 0.000 2.296 233 M HA -0.168 4.344 4.480 0.052 0.000 0.265 233 M C 1.953 178.221 176.300 -0.055 0.000 1.064 233 M CA 1.449 56.784 55.300 0.059 0.000 1.109 233 M CB -0.373 32.237 32.600 0.016 0.000 1.396 233 M HN 0.133 nan 8.290 nan 0.000 0.430 234 I N 0.188 120.672 120.570 -0.143 0.000 2.339 234 I HA -0.202 3.999 4.170 0.052 0.000 0.245 234 I C 2.275 178.303 176.117 -0.149 0.000 1.096 234 I CA 0.893 62.038 61.300 -0.259 0.000 1.408 234 I CB -0.372 37.351 38.000 -0.461 0.000 1.092 234 I HN 0.263 nan 8.210 nan 0.000 0.423 235 I N -0.800 119.715 120.570 -0.092 0.000 2.493 235 I HA -0.118 4.083 4.170 0.052 0.000 0.254 235 I C 0.798 176.942 176.117 0.044 0.000 1.160 235 I CA 0.781 62.065 61.300 -0.028 0.000 1.445 235 I CB -0.468 37.520 38.000 -0.021 0.000 1.086 235 I HN 0.211 nan 8.210 nan 0.000 0.433 236 Q N 2.656 122.508 119.800 0.087 0.000 2.293 236 Q HA 0.190 4.561 4.340 0.052 0.000 0.251 236 Q C -0.630 175.384 176.000 0.022 0.000 0.930 236 Q CA -0.663 55.188 55.803 0.079 0.000 0.893 236 Q CB 1.186 29.992 28.738 0.113 0.000 1.215 236 Q HN 0.320 nan 8.270 nan 0.000 0.425 237 D N 0.000 120.408 120.400 0.013 0.000 6.856 237 D HA 0.000 4.671 4.640 0.052 0.000 0.175 237 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 237 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683