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 3erc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESXXXX XXKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVA SXXXGNEPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYEKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 D N 1.674 122.068 120.400 -0.011 0.000 4.100 2 D HA 0.208 5.010 4.640 0.271 0.000 0.215 2 D C -1.095 175.193 176.300 -0.019 0.000 1.464 2 D CA 0.181 54.172 54.000 -0.015 0.000 1.161 2 D CB 0.511 41.304 40.800 -0.011 0.000 1.250 2 D HN 0.182 nan 8.370 nan 0.000 0.864 3 V N -2.064 117.836 119.914 -0.023 0.000 3.302 3 V HA 0.985 5.268 4.120 0.271 0.000 0.304 3 V C -0.288 175.780 176.094 -0.042 0.000 1.209 3 V CA -0.451 61.831 62.300 -0.029 0.000 1.032 3 V CB 2.284 34.091 31.823 -0.027 0.000 1.219 3 V HN -0.003 nan 8.190 nan 0.000 0.469 4 V N -0.670 119.211 119.914 -0.056 0.000 3.121 4 V HA 0.563 4.846 4.120 0.271 0.000 0.263 4 V C -1.195 174.838 176.094 -0.102 0.000 1.795 4 V CA 0.415 62.672 62.300 -0.072 0.000 0.979 4 V CB 2.088 33.863 31.823 -0.081 0.000 1.335 4 V HN 1.572 nan 8.190 nan 0.000 0.462 5 S N 4.930 120.569 115.700 -0.102 0.000 2.669 5 S HA 0.770 5.403 4.470 0.271 0.000 0.315 5 S C -0.986 173.532 174.600 -0.137 0.000 1.106 5 S CA -0.535 57.591 58.200 -0.123 0.000 1.107 5 S CB 0.258 63.409 63.200 -0.082 0.000 0.990 5 S HN 0.636 nan 8.310 nan 0.000 0.471 6 L N 3.220 124.319 121.223 -0.208 0.000 2.304 6 L HA 0.601 5.103 4.340 0.271 0.000 0.268 6 L C 0.891 177.685 176.870 -0.126 0.000 1.010 6 L CA -0.874 53.867 54.840 -0.165 0.000 0.813 6 L CB 1.187 43.170 42.059 -0.126 0.000 1.315 6 L HN 0.538 nan 8.230 nan 0.000 0.445 7 D N -0.053 120.299 120.400 -0.079 0.000 2.324 7 D HA 0.073 4.875 4.640 0.271 0.000 0.212 7 D C -0.239 176.030 176.300 -0.051 0.000 0.984 7 D CA 0.738 54.717 54.000 -0.034 0.000 0.885 7 D CB 0.841 41.624 40.800 -0.029 0.000 0.996 7 D HN 0.586 nan 8.370 nan 0.000 0.505 8 K N -0.085 120.211 120.400 -0.173 0.000 2.598 8 K HA 0.362 4.845 4.320 0.271 0.000 0.271 8 K C -3.003 173.176 176.600 -0.702 0.000 0.947 8 K CA -1.308 54.593 56.287 -0.642 0.000 0.854 8 K CB 1.853 33.939 32.500 -0.691 0.000 1.401 8 K HN -0.278 nan 8.250 nan 0.000 0.415 9 P HA 0.119 nan 4.420 nan 0.000 0.273 9 P C -0.788 176.109 177.300 -0.670 0.000 1.250 9 P CA -0.342 62.188 63.100 -0.949 0.000 0.793 9 P CB 0.283 31.123 31.700 -1.433 0.000 1.011 10 F N 0.927 120.665 119.950 -0.355 0.000 2.462 10 F HA 0.099 4.787 4.527 0.268 0.000 0.360 10 F C 1.907 177.453 175.800 -0.423 0.000 1.134 10 F CA 0.016 57.843 58.000 -0.288 0.000 1.148 10 F CB -0.015 38.872 39.000 -0.189 0.000 1.147 10 F HN 0.098 nan 8.300 nan 0.000 0.550 11 M N 2.329 121.797 119.600 -0.220 0.000 2.134 11 M HA -0.056 4.587 4.480 0.271 0.000 0.262 11 M C 0.093 176.110 176.300 -0.471 0.000 1.076 11 M CA 1.492 56.524 55.300 -0.446 0.000 1.143 11 M CB -0.482 31.754 32.600 -0.607 0.000 1.346 11 M HN 0.295 nan 8.290 nan 0.000 0.421 12 Y N -2.128 118.253 120.300 0.135 0.000 2.567 12 Y HA 0.207 4.917 4.550 0.266 0.000 0.333 12 Y C 0.990 176.975 175.900 0.141 0.000 1.106 12 Y CA -1.171 57.028 58.100 0.165 0.000 1.157 12 Y CB 0.221 38.777 38.460 0.159 0.000 1.277 12 Y HN 0.020 nan 8.280 nan 0.000 0.490 13 F N 1.255 121.323 119.950 0.198 0.000 2.216 13 F HA -0.132 4.556 4.527 0.269 0.000 0.300 13 F C 1.579 177.370 175.800 -0.016 0.000 1.085 13 F CA 1.619 59.649 58.000 0.051 0.000 1.326 13 F CB 0.064 39.106 39.000 0.070 0.000 1.027 13 F HN 0.569 nan 8.300 nan 0.000 0.497 14 E N 0.433 120.662 120.200 0.049 0.000 2.401 14 E HA -0.161 4.352 4.350 0.271 0.000 0.199 14 E C 1.684 178.197 176.600 -0.146 0.000 1.023 14 E CA 1.097 57.451 56.400 -0.076 0.000 0.859 14 E CB -0.366 29.365 29.700 0.052 0.000 0.780 14 E HN 0.597 nan 8.360 nan 0.000 0.523 15 E N -0.337 119.799 120.200 -0.105 0.000 2.447 15 E HA 0.056 4.569 4.350 0.271 0.000 0.195 15 E C -0.173 176.283 176.600 -0.240 0.000 1.028 15 E CA -0.271 56.119 56.400 -0.016 0.000 0.876 15 E CB 0.299 30.130 29.700 0.218 0.000 0.885 15 E HN 0.164 nan 8.360 nan 0.000 0.500 16 I N 3.222 123.354 120.570 -0.731 0.000 2.668 16 I HA -0.104 4.229 4.170 0.271 0.000 0.285 16 I C 0.589 176.349 176.117 -0.596 0.000 1.168 16 I CA 0.352 60.935 61.300 -1.195 0.000 1.424 16 I CB 0.412 37.863 38.000 -0.915 0.000 1.377 16 I HN -0.001 nan 8.210 nan 0.000 0.560 17 D N 5.391 125.581 120.400 -0.349 0.000 2.755 17 D HA 0.200 5.002 4.640 0.271 0.000 0.257 17 D C -0.153 175.967 176.300 -0.301 0.000 1.291 17 D CA -0.231 53.661 54.000 -0.180 0.000 0.836 17 D CB -0.025 40.787 40.800 0.020 0.000 1.059 17 D HN 0.409 nan 8.370 nan 0.000 0.486 18 N N -0.043 118.333 118.700 -0.541 0.000 3.348 18 N HA 0.182 5.084 4.740 0.271 0.000 0.233 18 N C -1.341 173.747 175.510 -0.703 0.000 1.440 18 N CA -0.277 52.287 53.050 -0.809 0.000 0.887 18 N CB 2.115 39.700 38.487 -1.503 0.000 1.410 18 N HN 0.054 nan 8.380 nan 0.000 0.502 19 E N 0.331 120.244 120.200 -0.478 0.000 2.423 19 E HA 0.695 5.207 4.350 0.271 0.000 0.269 19 E C -1.000 175.575 176.600 -0.042 0.000 0.948 19 E CA -0.824 55.474 56.400 -0.169 0.000 0.802 19 E CB 2.870 32.518 29.700 -0.086 0.000 1.339 19 E HN 0.340 nan 8.360 nan 0.000 0.445 20 L N 1.323 122.628 121.223 0.137 0.000 2.705 20 L HA 0.213 4.715 4.340 0.271 0.000 0.260 20 L C -1.866 175.150 176.870 0.243 0.000 0.921 20 L CA -0.842 54.142 54.840 0.240 0.000 0.948 20 L CB 2.011 44.308 42.059 0.396 0.000 1.427 20 L HN 0.520 nan 8.230 nan 0.000 0.432 21 D N 3.485 123.941 120.400 0.094 0.000 2.434 21 D HA 0.021 4.823 4.640 0.271 0.000 0.252 21 D C -0.384 175.730 176.300 -0.309 0.000 1.185 21 D CA 0.569 54.554 54.000 -0.026 0.000 0.886 21 D CB 0.337 41.130 40.800 -0.011 0.000 1.148 21 D HN 0.300 nan 8.370 nan 0.000 0.483 22 Y N 1.726 121.741 120.300 -0.476 0.000 2.721 22 Y HA -0.066 4.646 4.550 0.270 0.000 0.329 22 Y C 0.353 175.902 175.900 -0.584 0.000 1.211 22 Y CA 0.303 57.901 58.100 -0.836 0.000 1.512 22 Y CB 0.353 38.628 38.460 -0.308 0.000 1.249 22 Y HN 0.300 nan 8.280 nan 0.000 0.549 23 E N 8.260 128.204 120.200 -0.427 0.000 2.207 23 E HA 0.178 4.691 4.350 0.271 0.000 0.250 23 E C -2.228 174.409 176.600 0.062 0.000 0.890 23 E CA -2.038 54.312 56.400 -0.083 0.000 0.749 23 E CB 1.372 31.012 29.700 -0.100 0.000 1.193 23 E HN 0.526 nan 8.360 nan 0.000 0.423 24 P HA -0.156 nan 4.420 nan 0.000 0.247 24 P C 0.124 177.464 177.300 0.067 0.000 1.215 24 P CA 0.856 64.055 63.100 0.164 0.000 0.752 24 P CB 0.156 31.851 31.700 -0.008 0.000 0.927 25 E N -1.238 118.979 120.200 0.029 0.000 2.347 25 E HA -0.053 4.460 4.350 0.271 0.000 0.196 25 E C 0.929 177.545 176.600 0.026 0.000 1.008 25 E CA 0.350 56.763 56.400 0.021 0.000 0.852 25 E CB -0.481 29.231 29.700 0.019 0.000 0.783 25 E HN 0.276 nan 8.360 nan 0.000 0.505 34 L N 1.556 122.850 121.223 0.118 0.000 2.223 34 L HA 0.730 5.233 4.340 0.271 0.000 0.243 34 L C -2.295 174.595 176.870 0.035 0.000 1.105 34 L CA -1.824 53.064 54.840 0.080 0.000 0.943 34 L CB 2.087 44.161 42.059 0.025 0.000 1.542 34 L HN 0.413 nan 8.230 nan 0.000 0.437 35 P HA 0.376 nan 4.420 nan 0.000 0.308 35 P C -1.133 176.209 177.300 0.070 0.000 1.416 35 P CA -0.451 62.650 63.100 0.001 0.000 1.059 35 P CB 2.012 33.732 31.700 0.034 0.000 1.289 36 Y N -0.517 119.750 120.300 -0.055 0.000 4.851 36 Y HA -0.282 4.430 4.550 0.270 0.000 0.235 36 Y C 2.003 177.830 175.900 -0.123 0.000 0.998 36 Y CA 1.553 59.607 58.100 -0.078 0.000 1.980 36 Y CB -2.338 36.072 38.460 -0.082 0.000 1.561 36 Y HN 0.500 nan 8.280 nan 0.000 0.585 37 Q N 0.249 120.046 119.800 -0.005 0.000 2.297 37 Q HA -0.109 4.394 4.340 0.271 0.000 0.208 37 Q C 2.319 178.283 176.000 -0.061 0.000 0.981 37 Q CA 1.525 57.278 55.803 -0.084 0.000 0.876 37 Q CB -0.384 28.328 28.738 -0.043 0.000 0.921 37 Q HN 0.655 nan 8.270 nan 0.000 0.446 38 G N 0.476 109.262 108.800 -0.024 0.000 2.552 38 G HA2 -0.282 3.841 3.960 0.271 0.000 0.216 38 G HA3 -0.282 3.841 3.960 0.271 0.000 0.216 38 G C 1.181 176.034 174.900 -0.078 0.000 1.240 38 G CA 0.620 45.705 45.100 -0.026 0.000 0.796 38 G HN 0.339 nan 8.290 nan 0.000 0.568 39 Q N -0.098 119.664 119.800 -0.063 0.000 2.515 39 Q HA -0.058 4.445 4.340 0.271 0.000 0.215 39 Q C 2.329 178.188 176.000 -0.235 0.000 0.983 39 Q CA 0.621 56.332 55.803 -0.154 0.000 0.905 39 Q CB -0.174 28.577 28.738 0.022 0.000 0.961 39 Q HN 0.491 nan 8.270 nan 0.000 0.503 40 L N 0.709 121.809 121.223 -0.205 0.000 2.071 40 L HA -0.036 4.466 4.340 0.271 0.000 0.201 40 L C 2.286 179.030 176.870 -0.210 0.000 1.076 40 L CA 1.779 56.450 54.840 -0.280 0.000 0.755 40 L CB -0.681 41.129 42.059 -0.416 0.000 0.915 40 L HN -0.054 nan 8.230 nan 0.000 0.445 41 K N -0.328 119.996 120.400 -0.128 0.000 2.107 41 K HA -0.254 4.229 4.320 0.271 0.000 0.211 41 K C 2.061 178.611 176.600 -0.084 0.000 1.049 41 K CA 2.409 58.658 56.287 -0.063 0.000 0.927 41 K CB -0.358 32.128 32.500 -0.024 0.000 0.714 41 K HN 0.478 nan 8.250 nan 0.000 0.452 42 L N 0.567 121.701 121.223 -0.149 0.000 2.023 42 L HA -0.156 4.347 4.340 0.271 0.000 0.205 42 L C 2.508 179.336 176.870 -0.070 0.000 1.073 42 L CA 0.392 55.145 54.840 -0.146 0.000 0.745 42 L CB -0.431 41.378 42.059 -0.417 0.000 0.900 42 L HN 0.325 nan 8.230 nan 0.000 0.435 43 L N 0.342 121.468 121.223 -0.162 0.000 2.103 43 L HA -0.276 4.227 4.340 0.271 0.000 0.215 43 L C 2.299 179.144 176.870 -0.041 0.000 1.080 43 L CA 2.043 56.860 54.840 -0.038 0.000 0.764 43 L CB -0.615 41.315 42.059 -0.216 0.000 0.890 43 L HN 0.286 nan 8.230 nan 0.000 0.435 44 L N -1.177 120.003 121.223 -0.072 0.000 2.034 44 L HA -0.012 4.491 4.340 0.271 0.000 0.203 44 L C 2.664 179.586 176.870 0.086 0.000 1.074 44 L CA 1.067 55.879 54.840 -0.046 0.000 0.748 44 L CB -1.401 40.582 42.059 -0.126 0.000 0.905 44 L HN 0.269 nan 8.230 nan 0.000 0.439 45 G N -0.097 108.753 108.800 0.084 0.000 2.485 45 G HA2 -0.231 3.892 3.960 0.271 0.000 0.221 45 G HA3 -0.231 3.892 3.960 0.271 0.000 0.221 45 G C 1.414 176.525 174.900 0.351 0.000 1.115 45 G CA 0.831 46.053 45.100 0.203 0.000 0.751 45 G HN 0.478 nan 8.290 nan 0.000 0.567 46 E N -0.298 120.099 120.200 0.328 0.000 2.102 46 E HA 0.149 4.662 4.350 0.271 0.000 0.190 46 E C 2.453 179.323 176.600 0.449 0.000 0.971 46 E CA -0.151 56.513 56.400 0.440 0.000 0.821 46 E CB -0.192 29.803 29.700 0.492 0.000 0.777 46 E HN 0.325 nan 8.360 nan 0.000 0.460 47 L N 0.666 122.079 121.223 0.318 0.000 2.079 47 L HA -0.172 4.331 4.340 0.271 0.000 0.210 47 L C 2.421 179.476 176.870 0.307 0.000 1.081 47 L CA 1.035 56.018 54.840 0.237 0.000 0.752 47 L CB -0.171 41.882 42.059 -0.010 0.000 0.896 47 L HN 0.095 nan 8.230 nan 0.000 0.433 48 F N -0.138 119.903 119.950 0.152 0.000 2.084 48 F HA -0.284 4.421 4.527 0.297 0.000 0.296 48 F C 2.256 178.203 175.800 0.244 0.000 1.111 48 F CA 1.489 59.578 58.000 0.149 0.000 1.224 48 F CB -0.662 38.406 39.000 0.113 0.000 0.991 48 F HN 0.063 nan 8.300 nan 0.000 0.471 49 F N 1.079 121.114 119.950 0.142 0.000 2.025 49 F HA -0.263 4.261 4.527 -0.006 0.000 0.297 49 F C 2.012 177.817 175.800 0.007 0.000 1.132 49 F CA 1.832 59.848 58.000 0.027 0.000 1.191 49 F CB -1.022 38.057 39.000 0.131 0.000 0.963 49 F HN -0.081 nan 8.300 nan 0.000 0.481 50 L N -0.064 121.087 121.223 -0.120 0.000 2.079 50 L HA -0.197 4.305 4.340 0.271 0.000 0.210 50 L C 2.569 179.399 176.870 -0.067 0.000 1.081 50 L CA 1.814 56.495 54.840 -0.265 0.000 0.752 50 L CB -2.123 39.924 42.059 -0.019 0.000 0.896 50 L HN 0.240 nan 8.230 nan 0.000 0.433 51 S N -0.320 115.470 115.700 0.150 0.000 2.370 51 S HA -0.209 4.423 4.470 0.271 0.000 0.226 51 S C 2.022 176.625 174.600 0.005 0.000 1.033 51 S CA 1.332 59.644 58.200 0.186 0.000 1.011 51 S CB -0.031 63.233 63.200 0.106 0.000 0.852 51 S HN 0.383 nan 8.310 nan 0.000 0.457 52 K N 0.835 121.135 120.400 -0.166 0.000 2.002 52 K HA 0.004 4.486 4.320 0.271 0.000 0.209 52 K C 1.970 178.540 176.600 -0.049 0.000 1.048 52 K CA 1.138 57.349 56.287 -0.126 0.000 0.930 52 K CB -0.427 31.974 32.500 -0.165 0.000 0.714 52 K HN 0.278 nan 8.250 nan 0.000 0.438 53 L N 0.959 122.063 121.223 -0.199 0.000 2.270 53 L HA -0.289 4.213 4.340 0.271 0.000 0.217 53 L C 2.671 179.482 176.870 -0.099 0.000 1.107 53 L CA 1.411 56.128 54.840 -0.205 0.000 0.772 53 L CB -0.481 41.309 42.059 -0.450 0.000 0.902 53 L HN 0.440 nan 8.230 nan 0.000 0.439 54 Q N 0.529 120.299 119.800 -0.049 0.000 2.165 54 Q HA -0.151 4.352 4.340 0.271 0.000 0.197 54 Q C 2.332 178.370 176.000 0.062 0.000 0.952 54 Q CA 0.563 56.377 55.803 0.018 0.000 0.848 54 Q CB 0.089 28.911 28.738 0.139 0.000 0.931 54 Q HN 0.348 nan 8.270 nan 0.000 0.470 55 R N -0.950 119.615 120.500 0.109 0.000 2.285 55 R HA -0.118 4.384 4.340 0.271 0.000 0.213 55 R C 0.558 176.697 176.300 -0.269 0.000 1.068 55 R CA 1.046 57.167 56.100 0.034 0.000 1.004 55 R CB 0.138 30.397 30.300 -0.068 0.000 0.873 55 R HN 0.396 nan 8.270 nan 0.000 0.467 56 H N -1.928 117.153 119.070 0.019 0.000 3.058 56 H HA 0.223 4.936 4.556 0.261 0.000 0.266 56 H C 1.129 176.440 175.328 -0.029 0.000 1.135 56 H CA 0.658 56.700 56.048 -0.010 0.000 1.174 56 H CB 1.647 31.390 29.762 -0.031 0.000 1.581 56 H HN 0.457 nan 8.280 nan 0.000 0.553 57 G N 1.847 110.670 108.800 0.039 0.000 2.812 57 G HA2 -0.430 3.692 3.960 0.271 0.000 0.219 57 G HA3 -0.430 3.692 3.960 0.271 0.000 0.219 57 G C 1.501 176.378 174.900 -0.038 0.000 1.275 57 G CA 0.699 45.795 45.100 -0.007 0.000 0.769 57 G HN 0.398 nan 8.290 nan 0.000 0.527 58 I N 1.147 121.699 120.570 -0.029 0.000 2.237 58 I HA -0.299 4.033 4.170 0.271 0.000 0.245 58 I C 2.153 178.201 176.117 -0.116 0.000 1.013 58 I CA 3.175 64.436 61.300 -0.065 0.000 1.298 58 I CB -0.484 37.474 38.000 -0.070 0.000 0.995 58 I HN 0.744 nan 8.210 nan 0.000 0.422 59 L N 1.168 122.295 121.223 -0.161 0.000 2.549 59 L HA -0.013 4.489 4.340 0.271 0.000 0.230 59 L C 0.537 177.291 176.870 -0.194 0.000 1.162 59 L CA 1.156 55.857 54.840 -0.232 0.000 0.834 59 L CB -1.453 40.424 42.059 -0.303 0.000 0.947 59 L HN 0.454 nan 8.230 nan 0.000 0.452 60 D N 0.379 120.700 120.400 -0.131 0.000 2.368 60 D HA 0.251 5.054 4.640 0.271 0.000 0.268 60 D C 1.436 177.671 176.300 -0.108 0.000 1.298 60 D CA 0.944 54.879 54.000 -0.107 0.000 0.938 60 D CB -0.065 40.688 40.800 -0.078 0.000 1.101 60 D HN 0.386 nan 8.370 nan 0.000 0.509 61 G N 2.920 111.652 108.800 -0.114 0.000 2.212 61 G HA2 -0.204 3.918 3.960 0.271 0.000 0.267 61 G HA3 -0.204 3.918 3.960 0.271 0.000 0.267 61 G C 0.590 175.421 174.900 -0.116 0.000 1.002 61 G CA 0.602 45.640 45.100 -0.103 0.000 0.729 61 G HN 0.839 nan 8.290 nan 0.000 0.517 62 A N -1.057 121.672 122.820 -0.151 0.000 2.246 62 A HA 0.828 5.310 4.320 0.271 0.000 0.291 62 A C 0.591 178.059 177.584 -0.193 0.000 1.103 62 A CA 0.657 52.604 52.037 -0.151 0.000 0.844 62 A CB 0.754 19.662 19.000 -0.153 0.000 1.136 62 A HN 0.687 nan 8.150 nan 0.000 0.500 63 T N 0.677 115.135 114.554 -0.161 0.000 2.770 63 T HA 0.458 4.970 4.350 0.271 0.000 0.283 63 T C -0.589 174.001 174.700 -0.184 0.000 0.988 63 T CA -0.239 61.757 62.100 -0.174 0.000 0.957 63 T CB 1.059 69.878 68.868 -0.082 0.000 0.930 63 T HN 0.382 nan 8.240 nan 0.000 0.443 64 V N 4.676 124.409 119.914 -0.303 0.000 2.408 64 V HA 0.244 4.527 4.120 0.271 0.000 0.267 64 V C 0.069 176.163 176.094 -0.001 0.000 1.047 64 V CA -0.478 61.694 62.300 -0.212 0.000 0.937 64 V CB 1.214 32.759 31.823 -0.464 0.000 0.999 64 V HN 0.695 nan 8.190 nan 0.000 0.472 65 V N 6.676 126.630 119.914 0.065 0.000 2.294 65 V HA 0.266 4.549 4.120 0.271 0.000 0.272 65 V C -0.586 175.634 176.094 0.211 0.000 1.027 65 V CA -0.680 61.705 62.300 0.141 0.000 0.823 65 V CB 0.670 32.555 31.823 0.104 0.000 1.030 65 V HN 0.712 nan 8.190 nan 0.000 0.457 66 Y N 5.917 126.321 120.300 0.174 0.000 2.404 66 Y HA 0.565 5.292 4.550 0.296 0.000 0.344 66 Y C 0.055 176.069 175.900 0.189 0.000 0.970 66 Y CA -1.199 57.023 58.100 0.203 0.000 1.180 66 Y CB 0.955 39.574 38.460 0.265 0.000 1.138 66 Y HN 0.509 nan 8.280 nan 0.000 0.510 67 I N 4.971 125.798 120.570 0.428 0.000 2.355 67 I HA 0.390 4.722 4.170 0.271 0.000 0.288 67 I C 0.695 177.029 176.117 0.361 0.000 0.999 67 I CA -0.384 61.113 61.300 0.329 0.000 1.163 67 I CB 1.316 39.449 38.000 0.220 0.000 1.316 67 I HN 0.861 nan 8.210 nan 0.000 0.454 68 G N 3.716 112.707 108.800 0.318 0.000 2.141 68 G HA2 -0.270 3.852 3.960 0.271 0.000 0.195 68 G HA3 -0.270 3.852 3.960 0.271 0.000 0.195 68 G C 0.693 175.759 174.900 0.276 0.000 1.012 68 G CA 0.326 45.589 45.100 0.271 0.000 0.696 68 G HN 0.674 nan 8.290 nan 0.000 0.508 69 S N 0.617 116.426 115.700 0.183 0.000 2.355 69 S HA 0.483 5.115 4.470 0.271 0.000 0.210 69 S C 1.991 176.441 174.600 -0.250 0.000 1.035 69 S CA 1.557 59.632 58.200 -0.207 0.000 1.011 69 S CB -0.780 62.263 63.200 -0.263 0.000 1.000 69 S HN 2.159 nan 8.310 nan 0.000 0.423 70 A N 3.994 126.483 122.820 -0.552 0.000 2.630 70 A HA 0.119 4.601 4.320 0.271 0.000 0.231 70 A C -0.187 177.259 177.584 -0.230 0.000 1.023 70 A CA 0.084 51.724 52.037 -0.661 0.000 0.773 70 A CB -0.487 17.962 19.000 -0.919 0.000 0.923 70 A HN 0.572 nan 8.150 nan 0.000 0.497 71 P HA -0.094 nan 4.420 nan 0.000 0.217 71 P C 1.071 178.296 177.300 -0.125 0.000 1.150 71 P CA 1.483 64.505 63.100 -0.129 0.000 0.832 71 P CB -0.253 31.439 31.700 -0.012 0.000 0.787 72 G N -0.396 108.381 108.800 -0.038 0.000 2.249 72 G HA2 -0.284 3.838 3.960 0.271 0.000 0.273 72 G HA3 -0.284 3.838 3.960 0.271 0.000 0.273 72 G C 0.851 175.748 174.900 -0.005 0.000 1.036 72 G CA 0.708 45.783 45.100 -0.042 0.000 0.824 72 G HN 0.301 nan 8.290 nan 0.000 0.504 73 T N 0.859 115.498 114.554 0.140 0.000 2.570 73 T HA -0.262 4.250 4.350 0.271 0.000 0.266 73 T C 2.253 177.113 174.700 0.266 0.000 1.071 73 T CA 2.289 64.488 62.100 0.164 0.000 1.172 73 T CB -0.520 68.433 68.868 0.141 0.000 0.864 73 T HN 0.916 nan 8.240 nan 0.000 0.421 74 H N 2.288 121.486 119.070 0.213 0.000 2.292 74 H HA -0.151 4.565 4.556 0.266 0.000 0.292 74 H C 2.225 177.605 175.328 0.086 0.000 1.100 74 H CA 2.008 58.185 56.048 0.216 0.000 1.238 74 H CB -1.422 28.388 29.762 0.080 0.000 1.355 74 H HN 0.414 nan 8.280 nan 0.000 0.484 75 I N 1.203 121.310 120.570 -0.771 0.000 2.191 75 I HA -0.401 3.932 4.170 0.271 0.000 0.248 75 I C 3.058 178.972 176.117 -0.337 0.000 1.061 75 I CA 2.171 63.157 61.300 -0.522 0.000 1.329 75 I CB -0.457 37.243 38.000 -0.499 0.000 1.024 75 I HN 0.209 nan 8.210 nan 0.000 0.423 76 R N 0.541 120.921 120.500 -0.201 0.000 2.097 76 R HA -0.277 4.226 4.340 0.271 0.000 0.236 76 R C 2.282 178.372 176.300 -0.350 0.000 1.135 76 R CA 2.097 58.084 56.100 -0.189 0.000 0.934 76 R CB -1.289 29.076 30.300 0.107 0.000 0.846 76 R HN 0.397 nan 8.270 nan 0.000 0.431 77 Y N 1.003 120.829 120.300 -0.789 0.000 2.002 77 Y HA -0.344 4.366 4.550 0.268 0.000 0.268 77 Y C 1.973 177.598 175.900 -0.457 0.000 1.177 77 Y CA 2.534 60.053 58.100 -0.969 0.000 1.111 77 Y CB -0.774 36.977 38.460 -1.181 0.000 0.952 77 Y HN 0.137 nan 8.280 nan 0.000 0.491 78 L N -0.040 121.212 121.223 0.048 0.000 2.010 78 L HA -0.377 4.126 4.340 0.271 0.000 0.219 78 L C 2.759 179.645 176.870 0.027 0.000 1.077 78 L CA 2.216 57.125 54.840 0.115 0.000 0.773 78 L CB -0.932 41.265 42.059 0.231 0.000 0.892 78 L HN 0.278 nan 8.230 nan 0.000 0.436 79 R N 0.621 120.916 120.500 -0.341 0.000 2.112 79 R HA -0.239 4.263 4.340 0.271 0.000 0.242 79 R C 1.824 178.092 176.300 -0.053 0.000 1.137 79 R CA 2.632 58.484 56.100 -0.413 0.000 0.944 79 R CB -0.428 29.460 30.300 -0.686 0.000 0.857 79 R HN 0.367 nan 8.270 nan 0.000 0.435 80 D N -0.874 119.417 120.400 -0.180 0.000 2.149 80 D HA -0.168 4.634 4.640 0.271 0.000 0.198 80 D C 1.736 177.984 176.300 -0.088 0.000 0.990 80 D CA 1.628 55.532 54.000 -0.161 0.000 0.839 80 D CB -0.323 40.289 40.800 -0.313 0.000 0.948 80 D HN 0.451 nan 8.370 nan 0.000 0.460 81 H N -0.225 118.687 119.070 -0.262 0.000 2.254 81 H HA -0.174 4.542 4.556 0.266 0.000 0.294 81 H C 1.651 176.891 175.328 -0.146 0.000 1.071 81 H CA 1.779 57.656 56.048 -0.286 0.000 1.228 81 H CB -0.582 28.914 29.762 -0.443 0.000 1.358 81 H HN 0.085 nan 8.280 nan 0.000 0.495 82 F N -0.860 119.178 119.950 0.146 0.000 2.161 82 F HA -0.157 4.547 4.527 0.294 0.000 0.300 82 F C 2.427 178.281 175.800 0.090 0.000 1.089 82 F CA 1.274 59.340 58.000 0.109 0.000 1.282 82 F CB -1.182 38.003 39.000 0.308 0.000 1.010 82 F HN 0.238 nan 8.300 nan 0.000 0.485 83 Y N 1.491 121.909 120.300 0.196 0.000 2.070 83 Y HA -0.281 4.431 4.550 0.270 0.000 0.280 83 Y C 2.123 178.041 175.900 0.031 0.000 1.148 83 Y CA 2.085 60.253 58.100 0.113 0.000 1.125 83 Y CB -1.093 37.404 38.460 0.063 0.000 0.975 83 Y HN 0.073 nan 8.280 nan 0.000 0.492 84 N N -0.076 118.770 118.700 0.243 0.000 2.417 84 N HA -0.204 4.699 4.740 0.271 0.000 0.187 84 N C 1.195 176.704 175.510 -0.002 0.000 1.027 84 N CA 0.936 54.046 53.050 0.100 0.000 0.891 84 N CB -0.269 38.219 38.487 0.002 0.000 0.956 84 N HN 0.376 nan 8.380 nan 0.000 0.442 85 L N -0.492 120.709 121.223 -0.038 0.000 2.611 85 L HA 0.168 4.671 4.340 0.271 0.000 0.229 85 L C 1.516 178.370 176.870 -0.026 0.000 1.137 85 L CA -0.013 54.797 54.840 -0.050 0.000 0.901 85 L CB -0.025 41.998 42.059 -0.059 0.000 1.098 85 L HN 0.274 nan 8.230 nan 0.000 0.456 86 G N -0.208 108.561 108.800 -0.052 0.000 2.304 86 G HA2 -0.299 3.823 3.960 0.271 0.000 0.252 86 G HA3 -0.299 3.823 3.960 0.271 0.000 0.252 86 G C 0.516 175.358 174.900 -0.097 0.000 1.014 86 G CA 0.245 45.288 45.100 -0.095 0.000 0.619 86 G HN 0.105 nan 8.290 nan 0.000 0.525 87 V N 2.378 122.279 119.914 -0.021 0.000 2.928 87 V HA 0.243 4.525 4.120 0.271 0.000 0.307 87 V C 1.004 177.075 176.094 -0.039 0.000 1.105 87 V CA 0.296 62.594 62.300 -0.004 0.000 1.223 87 V CB 1.094 32.972 31.823 0.093 0.000 0.930 87 V HN 0.305 nan 8.190 nan 0.000 0.499 88 I N 5.260 125.795 120.570 -0.058 0.000 2.389 88 I HA 0.588 4.920 4.170 0.271 0.000 0.288 88 I C -0.176 175.903 176.117 -0.063 0.000 0.999 88 I CA -0.218 61.048 61.300 -0.057 0.000 1.129 88 I CB 1.269 39.226 38.000 -0.071 0.000 1.288 88 I HN 0.499 nan 8.210 nan 0.000 0.444 89 I N 5.488 126.051 120.570 -0.011 0.000 2.743 89 I HA 0.252 4.585 4.170 0.271 0.000 0.292 89 I C -0.429 175.642 176.117 -0.076 0.000 1.343 89 I CA -0.742 60.467 61.300 -0.151 0.000 1.038 89 I CB 2.849 40.626 38.000 -0.373 0.000 1.311 89 I HN 0.388 nan 8.210 nan 0.000 0.426 90 K N 4.498 124.808 120.400 -0.150 0.000 2.156 90 K HA 0.429 4.911 4.320 0.271 0.000 0.271 90 K C -1.850 174.680 176.600 -0.116 0.000 0.995 90 K CA -0.404 55.883 56.287 0.000 0.000 0.890 90 K CB 0.991 33.492 32.500 0.002 0.000 1.073 90 K HN 0.469 nan 8.250 nan 0.000 0.454 91 W N 5.544 126.886 121.300 0.070 0.000 2.296 91 W HA 0.352 5.192 4.660 0.300 0.000 0.316 91 W C -0.279 176.286 176.519 0.077 0.000 1.022 91 W CA -0.633 56.765 57.345 0.089 0.000 1.324 91 W CB 1.013 30.533 29.460 0.100 0.000 1.227 91 W HN 0.360 nan 8.180 nan 0.000 0.409 92 M N 5.232 124.976 119.600 0.240 0.000 2.061 92 M HA 0.461 5.104 4.480 0.271 0.000 0.346 92 M C -1.407 175.026 176.300 0.222 0.000 1.112 92 M CA -0.204 55.206 55.300 0.184 0.000 1.021 92 M CB 0.350 33.028 32.600 0.130 0.000 1.530 92 M HN 0.262 nan 8.290 nan 0.000 0.437 93 L N 7.352 128.667 121.223 0.153 0.000 2.280 93 L HA 0.565 5.067 4.340 0.271 0.000 0.287 93 L C -0.908 176.011 176.870 0.083 0.000 1.023 93 L CA -0.579 54.353 54.840 0.153 0.000 0.819 93 L CB 0.875 42.960 42.059 0.044 0.000 1.212 93 L HN 0.710 nan 8.230 nan 0.000 0.420 94 I N 2.911 123.592 120.570 0.185 0.000 2.474 94 I HA 0.576 4.909 4.170 0.271 0.000 0.294 94 I C -0.755 175.434 176.117 0.120 0.000 1.005 94 I CA -0.329 61.040 61.300 0.115 0.000 1.113 94 I CB 2.095 40.180 38.000 0.142 0.000 1.289 94 I HN 0.523 nan 8.210 nan 0.000 0.436 95 D N 3.112 123.504 120.400 -0.014 0.000 2.687 95 D HA 0.132 4.934 4.640 0.271 0.000 0.213 95 D C 0.631 176.607 176.300 -0.540 0.000 1.218 95 D CA -0.310 53.582 54.000 -0.179 0.000 0.768 95 D CB 1.908 42.667 40.800 -0.068 0.000 1.855 95 D HN 0.632 nan 8.370 nan 0.000 0.508 96 G N 2.663 110.651 108.800 -1.354 0.000 2.450 96 G HA2 -0.168 3.955 3.960 0.271 0.000 0.220 96 G HA3 -0.168 3.955 3.960 0.271 0.000 0.220 96 G C 0.829 175.294 174.900 -0.725 0.000 1.130 96 G CA 0.658 44.773 45.100 -1.642 0.000 0.760 96 G HN 0.399 nan 8.290 nan 0.000 0.557 97 R N -0.689 119.526 120.500 -0.475 0.000 2.541 97 R HA 0.397 4.900 4.340 0.271 0.000 0.263 97 R C -0.165 175.968 176.300 -0.277 0.000 1.112 97 R CA -0.771 55.183 56.100 -0.243 0.000 1.170 97 R CB 0.424 30.669 30.300 -0.093 0.000 1.167 97 R HN 0.262 nan 8.270 nan 0.000 0.582 98 H N 0.218 119.266 119.070 -0.038 0.000 2.509 98 H HA 0.199 4.918 4.556 0.272 0.000 0.359 98 H C -0.319 175.014 175.328 0.008 0.000 1.253 98 H CA -0.092 55.990 56.048 0.056 0.000 1.373 98 H CB 1.036 30.823 29.762 0.040 0.000 1.555 98 H HN 0.412 nan 8.280 nan 0.000 0.586 99 H N -0.385 118.749 119.070 0.106 0.000 2.499 99 H HA 0.037 4.753 4.556 0.268 0.000 0.340 99 H C -0.010 175.342 175.328 0.040 0.000 1.148 99 H CA -0.662 55.411 56.048 0.040 0.000 1.215 99 H CB 0.706 30.471 29.762 0.006 0.000 1.529 99 H HN 0.476 nan 8.280 nan 0.000 0.510 100 D N 3.760 124.228 120.400 0.113 0.000 2.536 100 D HA -0.063 4.739 4.640 0.271 0.000 0.260 100 D C -1.472 174.869 176.300 0.068 0.000 1.270 100 D CA -0.882 53.160 54.000 0.069 0.000 0.934 100 D CB 0.617 41.447 40.800 0.051 0.000 1.129 100 D HN 0.366 nan 8.370 nan 0.000 0.533 101 P HA -0.230 nan 4.420 nan 0.000 0.221 101 P C 1.378 178.689 177.300 0.018 0.000 1.153 101 P CA 1.228 64.345 63.100 0.028 0.000 0.858 101 P CB -0.244 31.461 31.700 0.007 0.000 0.783 102 I N -5.130 115.450 120.570 0.016 0.000 3.164 102 I HA -0.121 4.212 4.170 0.271 0.000 0.278 102 I C 1.288 177.413 176.117 0.013 0.000 1.320 102 I CA 1.279 62.586 61.300 0.013 0.000 1.422 102 I CB -0.775 37.239 38.000 0.023 0.000 1.066 102 I HN -0.022 nan 8.210 nan 0.000 0.503 103 L N -0.071 121.161 121.223 0.016 0.000 2.609 103 L HA 0.259 4.761 4.340 0.271 0.000 0.230 103 L C 0.668 177.529 176.870 -0.014 0.000 1.087 103 L CA -0.158 54.679 54.840 -0.005 0.000 0.874 103 L CB -0.380 41.687 42.059 0.014 0.000 1.114 103 L HN 0.259 nan 8.230 nan 0.000 0.488 104 N N 0.485 119.183 118.700 -0.003 0.000 2.255 104 N HA 0.184 5.087 4.740 0.271 0.000 0.253 104 N C 1.348 176.852 175.510 -0.010 0.000 1.313 104 N CA 1.109 54.156 53.050 -0.005 0.000 0.912 104 N CB -0.068 38.420 38.487 0.001 0.000 1.145 104 N HN 0.142 nan 8.380 nan 0.000 0.511 105 G N -1.331 107.466 108.800 -0.006 0.000 2.230 105 G HA2 -0.295 3.827 3.960 0.271 0.000 0.270 105 G HA3 -0.295 3.827 3.960 0.271 0.000 0.270 105 G C -0.272 174.622 174.900 -0.009 0.000 0.987 105 G CA 0.566 45.661 45.100 -0.007 0.000 0.664 105 G HN 0.369 nan 8.290 nan 0.000 0.539 106 L N 0.114 121.331 121.223 -0.010 0.000 2.278 106 L HA 0.341 4.843 4.340 0.271 0.000 0.287 106 L C 1.863 178.751 176.870 0.030 0.000 1.072 106 L CA -0.628 54.208 54.840 -0.006 0.000 0.819 106 L CB 1.057 43.100 42.059 -0.026 0.000 1.176 106 L HN 0.184 nan 8.230 nan 0.000 0.435 107 R N 2.242 122.769 120.500 0.045 0.000 2.096 107 R HA -0.139 4.363 4.340 0.271 0.000 0.235 107 R C 1.162 177.525 176.300 0.106 0.000 1.127 107 R CA 1.748 57.889 56.100 0.068 0.000 0.968 107 R CB 0.144 30.487 30.300 0.072 0.000 0.861 107 R HN 0.821 nan 8.270 nan 0.000 0.440 108 D N 0.503 120.992 120.400 0.150 0.000 2.363 108 D HA -0.054 4.748 4.640 0.271 0.000 0.226 108 D C 0.542 177.009 176.300 0.279 0.000 1.020 108 D CA 0.150 54.291 54.000 0.235 0.000 0.892 108 D CB 0.028 41.033 40.800 0.341 0.000 0.900 108 D HN 0.147 nan 8.370 nan 0.000 0.531 109 V N -2.188 117.830 119.914 0.173 0.000 2.588 109 V HA 0.634 4.916 4.120 0.271 0.000 0.304 109 V C -0.617 175.532 176.094 0.093 0.000 1.042 109 V CA -0.582 61.818 62.300 0.167 0.000 0.877 109 V CB 1.911 33.783 31.823 0.082 0.000 0.996 109 V HN -0.079 nan 8.190 nan 0.000 0.425 110 T N 6.861 121.471 114.554 0.094 0.000 2.859 110 T HA 0.685 5.198 4.350 0.271 0.000 0.281 110 T C -0.343 174.353 174.700 -0.007 0.000 1.005 110 T CA -0.378 61.751 62.100 0.047 0.000 1.025 110 T CB 1.362 70.268 68.868 0.063 0.000 0.977 110 T HN 0.703 nan 8.240 nan 0.000 0.458 111 L N 3.207 124.397 121.223 -0.055 0.000 2.353 111 L HA 0.442 4.944 4.340 0.271 0.000 0.270 111 L C -0.530 176.271 176.870 -0.116 0.000 1.003 111 L CA -0.974 53.763 54.840 -0.171 0.000 0.862 111 L CB 1.418 43.334 42.059 -0.239 0.000 1.221 111 L HN 0.382 nan 8.230 nan 0.000 0.430 112 V N 2.012 121.874 119.914 -0.087 0.000 2.498 112 V HA 0.182 4.464 4.120 0.271 0.000 0.279 112 V C 0.831 176.856 176.094 -0.116 0.000 1.048 112 V CA -0.042 62.232 62.300 -0.043 0.000 0.967 112 V CB 1.407 33.254 31.823 0.040 0.000 0.988 112 V HN 0.731 nan 8.190 nan 0.000 0.473 113 T N 5.193 119.665 114.554 -0.137 0.000 3.256 113 T HA 0.330 4.842 4.350 0.271 0.000 0.249 113 T C 0.119 174.656 174.700 -0.272 0.000 0.975 113 T CA -0.268 61.687 62.100 -0.242 0.000 1.011 113 T CB -0.334 68.389 68.868 -0.241 0.000 1.127 113 T HN 0.671 nan 8.240 nan 0.000 0.543 114 R N 0.331 120.651 120.500 -0.301 0.000 2.912 114 R HA 0.713 5.216 4.340 0.271 0.000 0.262 114 R C -1.636 174.413 176.300 -0.419 0.000 1.057 114 R CA -0.791 55.105 56.100 -0.340 0.000 0.981 114 R CB 1.137 31.204 30.300 -0.388 0.000 1.201 114 R HN 0.063 nan 8.270 nan 0.000 0.484 115 F N 1.758 121.560 119.950 -0.246 0.000 2.469 115 F HA 0.313 5.001 4.527 0.268 0.000 0.332 115 F C 0.028 175.690 175.800 -0.230 0.000 1.103 115 F CA -0.772 57.119 58.000 -0.182 0.000 0.979 115 F CB 1.943 40.880 39.000 -0.104 0.000 1.137 115 F HN 0.299 nan 8.300 nan 0.000 0.463 116 V N 1.489 121.494 119.914 0.153 0.000 2.924 116 V HA 0.578 4.861 4.120 0.271 0.000 0.305 116 V C -0.406 175.749 176.094 0.101 0.000 1.073 116 V CA -0.401 61.958 62.300 0.098 0.000 1.098 116 V CB 1.142 33.066 31.823 0.167 0.000 1.000 116 V HN 0.809 nan 8.190 nan 0.000 0.484 117 D N 0.747 121.231 120.400 0.141 0.000 2.851 117 D HA 0.210 5.012 4.640 0.271 0.000 0.339 117 D C 0.405 176.776 176.300 0.119 0.000 1.347 117 D CA -0.485 53.575 54.000 0.100 0.000 0.888 117 D CB 1.575 42.423 40.800 0.079 0.000 1.431 117 D HN 0.374 nan 8.370 nan 0.000 0.509 118 E N 0.529 120.775 120.200 0.077 0.000 1.992 118 E HA -0.212 4.301 4.350 0.271 0.000 0.202 118 E C 1.690 178.333 176.600 0.071 0.000 1.007 118 E CA 1.981 58.417 56.400 0.059 0.000 0.857 118 E CB -0.182 29.540 29.700 0.035 0.000 0.796 118 E HN 0.588 nan 8.360 nan 0.000 0.486 119 E N -0.780 119.461 120.200 0.069 0.000 2.136 119 E HA -0.333 4.179 4.350 0.271 0.000 0.208 119 E C 2.103 178.744 176.600 0.069 0.000 1.035 119 E CA 1.722 58.158 56.400 0.060 0.000 0.838 119 E CB -0.351 29.390 29.700 0.068 0.000 0.748 119 E HN 0.357 nan 8.360 nan 0.000 0.459 120 Y N 0.999 121.314 120.300 0.025 0.000 2.114 120 Y HA -0.254 4.457 4.550 0.268 0.000 0.282 120 Y C 2.194 178.111 175.900 0.027 0.000 1.165 120 Y CA 1.982 60.101 58.100 0.031 0.000 1.148 120 Y CB -0.317 38.172 38.460 0.048 0.000 0.972 120 Y HN 0.062 nan 8.280 nan 0.000 0.504 121 L N -0.670 120.586 121.223 0.056 0.000 2.017 121 L HA -0.255 4.248 4.340 0.271 0.000 0.208 121 L C 2.581 179.397 176.870 -0.091 0.000 1.073 121 L CA 1.372 56.204 54.840 -0.014 0.000 0.745 121 L CB -0.685 41.398 42.059 0.041 0.000 0.894 121 L HN 0.122 nan 8.230 nan 0.000 0.432 122 R N 0.080 120.542 120.500 -0.063 0.000 2.139 122 R HA -0.128 4.375 4.340 0.271 0.000 0.243 122 R C 2.349 178.585 176.300 -0.107 0.000 1.145 122 R CA 1.482 57.539 56.100 -0.072 0.000 0.976 122 R CB -0.656 29.617 30.300 -0.044 0.000 0.866 122 R HN 0.407 nan 8.270 nan 0.000 0.449 123 S N 1.340 116.938 115.700 -0.169 0.000 2.317 123 S HA -0.057 4.576 4.470 0.271 0.000 0.212 123 S C 2.129 176.600 174.600 -0.216 0.000 1.030 123 S CA 1.149 59.227 58.200 -0.203 0.000 0.970 123 S CB -0.397 62.627 63.200 -0.294 0.000 0.928 123 S HN 0.418 nan 8.310 nan 0.000 0.451 124 I N 1.009 121.373 120.570 -0.344 0.000 2.185 124 I HA -0.248 4.085 4.170 0.271 0.000 0.246 124 I C 2.294 178.347 176.117 -0.106 0.000 1.088 124 I CA 1.813 62.978 61.300 -0.225 0.000 1.347 124 I CB -0.566 37.293 38.000 -0.234 0.000 1.041 124 I HN 0.133 nan 8.210 nan 0.000 0.415 125 K N 2.146 122.486 120.400 -0.100 0.000 1.987 125 K HA -0.198 4.285 4.320 0.271 0.000 0.216 125 K C 2.017 178.598 176.600 -0.031 0.000 1.051 125 K CA 2.081 58.335 56.287 -0.056 0.000 0.942 125 K CB -0.444 32.011 32.500 -0.075 0.000 0.722 125 K HN 0.397 nan 8.250 nan 0.000 0.444 126 K N 0.435 120.801 120.400 -0.057 0.000 2.059 126 K HA -0.281 4.201 4.320 0.271 0.000 0.212 126 K C 2.364 178.972 176.600 0.014 0.000 1.050 126 K CA 2.087 58.358 56.287 -0.028 0.000 0.927 126 K CB -0.274 32.199 32.500 -0.046 0.000 0.714 126 K HN 0.455 nan 8.250 nan 0.000 0.447 127 Q N 0.916 120.704 119.800 -0.020 0.000 1.975 127 Q HA -0.229 4.273 4.340 0.271 0.000 0.205 127 Q C 2.088 178.096 176.000 0.014 0.000 0.990 127 Q CA 1.685 57.481 55.803 -0.011 0.000 0.845 127 Q CB -0.079 28.635 28.738 -0.039 0.000 0.913 127 Q HN 0.138 nan 8.270 nan 0.000 0.420 128 L N 0.617 121.848 121.223 0.014 0.000 2.046 128 L HA -0.099 4.403 4.340 0.271 0.000 0.208 128 L C 1.321 178.216 176.870 0.041 0.000 1.077 128 L CA 1.296 56.149 54.840 0.021 0.000 0.747 128 L CB -1.330 40.739 42.059 0.016 0.000 0.896 128 L HN 0.397 nan 8.230 nan 0.000 0.432 129 H N 2.068 121.118 119.070 -0.035 0.000 3.119 129 H HA -0.054 4.662 4.556 0.266 0.000 0.334 129 H C -1.610 173.701 175.328 -0.028 0.000 1.042 129 H CA -0.568 55.460 56.048 -0.032 0.000 1.354 129 H CB 0.493 30.235 29.762 -0.034 0.000 1.285 129 H HN -0.013 nan 8.280 nan 0.000 0.601 130 P HA 0.069 nan 4.420 nan 0.000 0.266 130 P C -0.717 176.432 177.300 -0.252 0.000 1.381 130 P CA -0.196 62.407 63.100 -0.828 0.000 0.940 130 P CB 0.241 31.426 31.700 -0.859 0.000 1.435 131 S N 1.767 117.381 115.700 -0.143 0.000 2.558 131 S HA 0.027 4.660 4.470 0.271 0.000 0.291 131 S C 0.612 175.183 174.600 -0.049 0.000 1.306 131 S CA -0.194 57.956 58.200 -0.083 0.000 1.056 131 S CB 0.077 63.241 63.200 -0.060 0.000 0.836 131 S HN 0.288 nan 8.310 nan 0.000 0.504 132 K N 1.814 122.186 120.400 -0.047 0.000 2.298 132 K HA 0.431 4.913 4.320 0.271 0.000 0.280 132 K C -0.729 175.855 176.600 -0.027 0.000 1.032 132 K CA -0.278 55.995 56.287 -0.024 0.000 0.958 132 K CB 0.357 32.840 32.500 -0.028 0.000 0.978 132 K HN 0.484 nan 8.250 nan 0.000 0.472 133 I N 3.488 124.056 120.570 -0.004 0.000 2.460 133 I HA 0.303 4.636 4.170 0.271 0.000 0.298 133 I C -0.181 175.945 176.117 0.015 0.000 0.989 133 I CA -1.104 60.194 61.300 -0.004 0.000 1.173 133 I CB 1.387 39.393 38.000 0.010 0.000 1.338 133 I HN 0.525 nan 8.210 nan 0.000 0.456 134 I N 6.612 127.185 120.570 0.004 0.000 2.382 134 I HA 0.247 4.579 4.170 0.271 0.000 0.285 134 I C -0.735 175.437 176.117 0.093 0.000 1.007 134 I CA -0.686 60.649 61.300 0.058 0.000 1.142 134 I CB 1.745 39.732 38.000 -0.022 0.000 1.289 134 I HN 0.312 nan 8.210 nan 0.000 0.453 135 L N 8.642 129.944 121.223 0.132 0.000 2.276 135 L HA 0.533 5.036 4.340 0.271 0.000 0.286 135 L C -0.601 176.278 176.870 0.014 0.000 1.061 135 L CA 0.186 55.073 54.840 0.078 0.000 0.807 135 L CB 0.721 42.822 42.059 0.069 0.000 1.177 135 L HN 0.417 nan 8.230 nan 0.000 0.429 136 I N 4.626 125.143 120.570 -0.088 0.000 2.495 136 I HA 0.238 4.571 4.170 0.271 0.000 0.277 136 I C -0.320 175.595 176.117 -0.337 0.000 1.045 136 I CA -0.222 60.880 61.300 -0.330 0.000 1.135 136 I CB 1.410 39.010 38.000 -0.666 0.000 1.241 136 I HN 0.588 nan 8.210 nan 0.000 0.469 137 S N 3.989 119.604 115.700 -0.140 0.000 2.462 137 S HA 0.314 4.946 4.470 0.271 0.000 0.294 137 S C 0.009 174.645 174.600 0.061 0.000 1.144 137 S CA -0.315 57.890 58.200 0.007 0.000 1.088 137 S CB 0.980 64.223 63.200 0.071 0.000 1.009 137 S HN 0.615 nan 8.310 nan 0.000 0.484 138 D N 3.704 124.206 120.400 0.171 0.000 2.673 138 D HA 0.113 4.916 4.640 0.271 0.000 0.278 138 D C 0.348 176.763 176.300 0.193 0.000 1.393 138 D CA -0.104 54.023 54.000 0.212 0.000 0.805 138 D CB 0.958 41.960 40.800 0.337 0.000 1.110 138 D HN 0.580 nan 8.370 nan 0.000 0.476 139 V N -0.449 119.566 119.914 0.168 0.000 2.843 139 V HA 0.401 4.683 4.120 0.271 0.000 0.305 139 V C 0.572 176.718 176.094 0.087 0.000 1.120 139 V CA -0.125 62.255 62.300 0.134 0.000 1.254 139 V CB 0.522 32.408 31.823 0.104 0.000 0.901 139 V HN 0.143 nan 8.190 nan 0.000 0.503 140 A N 3.770 126.634 122.820 0.073 0.000 3.200 140 A HA 1.073 5.555 4.320 0.271 0.000 0.208 140 A C 0.287 177.857 177.584 -0.023 0.000 1.360 140 A CA -0.038 52.019 52.037 0.032 0.000 0.892 140 A CB 1.354 20.389 19.000 0.058 0.000 1.600 140 A HN 2.481 nan 8.150 nan 0.000 0.501 146 N N -0.201 118.497 118.700 -0.005 0.000 1.900 146 N HA -0.183 4.720 4.740 0.271 0.000 0.204 146 N C 0.070 175.579 175.510 -0.003 0.000 1.591 146 N CA 1.946 54.992 53.050 -0.007 0.000 3.865 146 N CB -1.031 37.444 38.487 -0.020 0.000 0.830 146 N HN 1.535 nan 8.380 nan 0.000 0.485 147 E N 0.786 120.980 120.200 -0.009 0.000 4.441 147 E HA 0.205 4.718 4.350 0.271 0.000 0.383 147 E C -2.903 173.687 176.600 -0.016 0.000 1.081 147 E CA -0.528 55.873 56.400 0.001 0.000 0.818 147 E CB 0.146 29.853 29.700 0.011 0.000 1.187 147 E HN 0.179 nan 8.360 nan 0.000 0.574 148 P HA -0.049 nan 4.420 nan 0.000 0.261 148 P C -0.644 176.625 177.300 -0.051 0.000 1.158 148 P CA 0.443 63.513 63.100 -0.049 0.000 0.758 148 P CB 0.511 32.171 31.700 -0.066 0.000 0.763 149 S N 1.273 116.929 115.700 -0.073 0.000 2.584 149 S HA 0.121 4.754 4.470 0.271 0.000 0.273 149 S C 1.281 175.819 174.600 -0.104 0.000 1.311 149 S CA -0.217 57.939 58.200 -0.074 0.000 1.034 149 S CB 0.747 63.900 63.200 -0.078 0.000 0.939 149 S HN 0.443 nan 8.310 nan 0.000 0.513 150 T N 2.927 117.425 114.554 -0.094 0.000 2.760 150 T HA -0.176 4.337 4.350 0.271 0.000 0.269 150 T C 2.138 176.710 174.700 -0.213 0.000 1.047 150 T CA 1.826 63.832 62.100 -0.156 0.000 1.139 150 T CB -0.958 67.821 68.868 -0.148 0.000 0.855 150 T HN 0.879 nan 8.240 nan 0.000 0.471 151 A N 2.293 125.015 122.820 -0.164 0.000 1.892 151 A HA -0.227 4.255 4.320 0.271 0.000 0.218 151 A C 2.143 179.615 177.584 -0.187 0.000 1.188 151 A CA 2.042 53.983 52.037 -0.160 0.000 0.631 151 A CB -0.605 18.326 19.000 -0.115 0.000 0.822 151 A HN 0.504 nan 8.150 nan 0.000 0.447 152 D N -0.014 120.276 120.400 -0.182 0.000 2.137 152 D HA -0.048 4.754 4.640 0.271 0.000 0.202 152 D C 2.080 178.196 176.300 -0.306 0.000 0.970 152 D CA 0.905 54.783 54.000 -0.203 0.000 0.837 152 D CB -0.509 40.194 40.800 -0.162 0.000 0.981 152 D HN 0.438 nan 8.370 nan 0.000 0.475 153 L N 0.852 121.865 121.223 -0.349 0.000 2.034 153 L HA -0.234 4.268 4.340 0.271 0.000 0.217 153 L C 2.674 179.045 176.870 -0.832 0.000 1.077 153 L CA 1.151 55.631 54.840 -0.601 0.000 0.769 153 L CB -0.602 41.220 42.059 -0.394 0.000 0.890 153 L HN 0.064 nan 8.230 nan 0.000 0.435 154 L N -1.090 119.819 121.223 -0.523 0.000 1.961 154 L HA -0.192 4.310 4.340 0.271 0.000 0.210 154 L C 2.737 179.437 176.870 -0.283 0.000 1.072 154 L CA 1.493 56.070 54.840 -0.439 0.000 0.749 154 L CB -0.855 40.960 42.059 -0.407 0.000 0.889 154 L HN 0.203 nan 8.230 nan 0.000 0.432 155 S N 0.127 115.689 115.700 -0.230 0.000 2.400 155 S HA -0.253 4.380 4.470 0.271 0.000 0.234 155 S C 1.594 176.112 174.600 -0.137 0.000 1.049 155 S CA 1.965 60.075 58.200 -0.151 0.000 1.039 155 S CB -0.730 62.385 63.200 -0.142 0.000 0.856 155 S HN 0.452 nan 8.310 nan 0.000 0.465 156 N N -0.009 118.557 118.700 -0.223 0.000 2.022 156 N HA -0.119 4.783 4.740 0.271 0.000 0.194 156 N C 1.582 177.062 175.510 -0.050 0.000 1.057 156 N CA 1.602 54.543 53.050 -0.181 0.000 0.849 156 N CB -0.344 37.951 38.487 -0.321 0.000 1.044 156 N HN 0.311 nan 8.380 nan 0.000 0.424 157 Y N 1.414 121.704 120.300 -0.016 0.000 2.139 157 Y HA -0.195 4.517 4.550 0.271 0.000 0.282 157 Y C 2.532 178.445 175.900 0.022 0.000 1.179 157 Y CA 0.696 58.810 58.100 0.025 0.000 1.161 157 Y CB -1.213 37.269 38.460 0.037 0.000 0.970 157 Y HN 0.127 nan 8.280 nan 0.000 0.511 158 A N 0.013 122.907 122.820 0.124 0.000 1.883 158 A HA -0.213 4.270 4.320 0.271 0.000 0.217 158 A C 2.355 179.980 177.584 0.068 0.000 1.186 158 A CA 1.905 53.991 52.037 0.081 0.000 0.624 158 A CB -1.214 17.796 19.000 0.016 0.000 0.822 158 A HN 0.426 nan 8.150 nan 0.000 0.444 159 L N -0.399 120.850 121.223 0.045 0.000 2.046 159 L HA -0.200 4.302 4.340 0.271 0.000 0.208 159 L C 2.549 179.461 176.870 0.070 0.000 1.077 159 L CA 2.256 57.123 54.840 0.044 0.000 0.747 159 L CB -0.519 41.555 42.059 0.024 0.000 0.896 159 L HN 0.506 nan 8.230 nan 0.000 0.432 160 Q N -0.622 119.240 119.800 0.103 0.000 2.084 160 Q HA -0.183 4.320 4.340 0.271 0.000 0.202 160 Q C 1.866 177.914 176.000 0.079 0.000 0.978 160 Q CA 1.571 57.439 55.803 0.108 0.000 0.844 160 Q CB -0.246 28.588 28.738 0.160 0.000 0.898 160 Q HN 0.610 nan 8.270 nan 0.000 0.426 161 N N -0.060 118.691 118.700 0.085 0.000 2.443 161 N HA -0.106 4.796 4.740 0.271 0.000 0.184 161 N C 1.655 177.180 175.510 0.026 0.000 1.037 161 N CA 0.866 53.950 53.050 0.056 0.000 0.896 161 N CB 0.193 38.728 38.487 0.079 0.000 0.959 161 N HN 0.094 nan 8.380 nan 0.000 0.442 162 V N 1.560 121.493 119.914 0.032 0.000 2.379 162 V HA -0.110 4.173 4.120 0.271 0.000 0.243 162 V C 2.368 178.465 176.094 0.006 0.000 1.035 162 V CA 0.919 63.228 62.300 0.015 0.000 1.035 162 V CB -0.354 31.484 31.823 0.026 0.000 0.673 162 V HN 0.160 nan 8.190 nan 0.000 0.457 163 M N -0.304 119.312 119.600 0.026 0.000 2.163 163 M HA -0.240 4.403 4.480 0.271 0.000 0.258 163 M C 2.222 178.510 176.300 -0.020 0.000 1.071 163 M CA 2.058 57.373 55.300 0.026 0.000 1.093 163 M CB -0.787 31.844 32.600 0.051 0.000 1.285 163 M HN 0.189 nan 8.290 nan 0.000 0.420 164 I N 0.461 121.009 120.570 -0.037 0.000 2.109 164 I HA -0.394 3.938 4.170 0.271 0.000 0.233 164 I C 2.773 178.791 176.117 -0.165 0.000 1.005 164 I CA 2.382 63.606 61.300 -0.126 0.000 1.294 164 I CB -1.760 36.172 38.000 -0.115 0.000 1.005 164 I HN 0.457 nan 8.210 nan 0.000 0.392 165 S N 0.567 116.196 115.700 -0.119 0.000 2.392 165 S HA -0.182 4.450 4.470 0.271 0.000 0.232 165 S C 1.883 176.426 174.600 -0.095 0.000 1.041 165 S CA 1.411 59.546 58.200 -0.108 0.000 1.026 165 S CB -0.111 63.049 63.200 -0.067 0.000 0.845 165 S HN 0.264 nan 8.310 nan 0.000 0.465 166 I N 1.522 122.050 120.570 -0.070 0.000 2.244 166 I HA 0.027 4.360 4.170 0.271 0.000 0.231 166 I C 2.105 178.179 176.117 -0.071 0.000 1.065 166 I CA 0.723 61.986 61.300 -0.061 0.000 1.358 166 I CB -1.630 36.350 38.000 -0.033 0.000 1.130 166 I HN 0.299 nan 8.210 nan 0.000 0.411 167 L N 1.061 122.251 121.223 -0.055 0.000 2.651 167 L HA -0.135 4.368 4.340 0.271 0.000 0.236 167 L C 0.669 177.498 176.870 -0.069 0.000 1.173 167 L CA 0.733 55.546 54.840 -0.046 0.000 0.843 167 L CB -2.563 39.486 42.059 -0.016 0.000 0.964 167 L HN 0.583 nan 8.230 nan 0.000 0.454 168 N N 0.951 119.582 118.700 -0.115 0.000 2.770 168 N HA -0.150 4.753 4.740 0.271 0.000 0.283 168 N C -2.019 173.417 175.510 -0.122 0.000 1.009 168 N CA -0.374 52.582 53.050 -0.158 0.000 0.828 168 N CB 0.217 38.635 38.487 -0.115 0.000 0.939 168 N HN 0.271 nan 8.380 nan 0.000 0.580 169 P HA 0.047 nan 4.420 nan 0.000 0.277 169 P C 0.682 178.025 177.300 0.071 0.000 1.271 169 P CA -0.417 62.670 63.100 -0.021 0.000 0.795 169 P CB 1.061 32.776 31.700 0.026 0.000 1.101 170 V N -0.943 119.068 119.914 0.161 0.000 2.825 170 V HA 0.250 4.532 4.120 0.271 0.000 0.246 170 V C 1.156 177.448 176.094 0.330 0.000 1.068 170 V CA 1.493 63.922 62.300 0.216 0.000 1.088 170 V CB -0.664 31.213 31.823 0.091 0.000 0.733 170 V HN 0.787 nan 8.190 nan 0.000 0.468 171 A N 0.029 123.038 122.820 0.314 0.000 2.587 171 A HA 0.830 5.313 4.320 0.271 0.000 0.293 171 A C -0.606 177.251 177.584 0.456 0.000 1.087 171 A CA 0.119 52.343 52.037 0.311 0.000 0.692 171 A CB 1.916 21.037 19.000 0.201 0.000 1.291 171 A HN 0.465 nan 8.150 nan 0.000 0.407 172 S N -0.304 115.636 115.700 0.399 0.000 2.543 172 S HA 0.671 5.304 4.470 0.271 0.000 0.273 172 S C -0.861 173.538 174.600 -0.335 0.000 1.152 172 S CA -0.332 57.965 58.200 0.162 0.000 0.910 172 S CB 1.447 64.789 63.200 0.236 0.000 1.105 172 S HN 1.497 nan 8.310 nan 0.000 0.465 173 S N 2.648 117.924 115.700 -0.706 0.000 2.474 173 S HA 0.603 5.236 4.470 0.271 0.000 0.320 173 S C -0.766 173.643 174.600 -0.318 0.000 1.067 173 S CA -0.652 57.063 58.200 -0.809 0.000 1.127 173 S CB -0.545 61.931 63.200 -1.206 0.000 0.971 173 S HN 0.638 nan 8.310 nan 0.000 0.472 174 L N 4.572 125.701 121.223 -0.157 0.000 2.317 174 L HA 0.528 5.031 4.340 0.271 0.000 0.281 174 L C 0.355 177.268 176.870 0.072 0.000 1.024 174 L CA -0.815 54.012 54.840 -0.023 0.000 0.810 174 L CB 1.497 43.559 42.059 0.005 0.000 1.240 174 L HN 0.525 nan 8.230 nan 0.000 0.427 175 K N 3.303 123.787 120.400 0.140 0.000 2.469 175 K HA 0.025 4.508 4.320 0.271 0.000 0.274 175 K C -1.249 175.570 176.600 0.365 0.000 0.983 175 K CA 0.043 56.465 56.287 0.224 0.000 0.974 175 K CB 0.724 33.366 32.500 0.237 0.000 0.913 175 K HN 0.713 nan 8.250 nan 0.000 0.493 176 W N 5.754 127.087 121.300 0.056 0.000 3.473 176 W HA 0.228 5.051 4.660 0.272 0.000 0.324 176 W C -1.869 174.622 176.519 -0.048 0.000 1.099 176 W CA -0.770 56.527 57.345 -0.080 0.000 1.277 176 W CB 0.988 30.352 29.460 -0.161 0.000 1.216 176 W HN 0.574 nan 8.180 nan 0.000 0.423 177 R N 5.706 125.938 120.500 -0.446 0.000 2.500 177 R HA 0.284 4.787 4.340 0.271 0.000 0.299 177 R C -0.556 175.189 176.300 -0.925 0.000 1.038 177 R CA -0.320 55.380 56.100 -0.666 0.000 0.903 177 R CB 1.414 31.602 30.300 -0.186 0.000 1.177 177 R HN 0.556 nan 8.270 nan 0.000 0.455 178 C N 5.890 124.306 119.300 -1.473 0.000 2.563 178 C HA 0.149 4.771 4.460 0.271 0.000 0.411 178 C C -1.959 172.760 174.990 -0.452 0.000 1.386 178 C CA -0.791 57.572 59.018 -1.093 0.000 1.703 178 C CB -0.097 26.905 27.740 -1.230 0.000 2.596 178 C HN 0.536 nan 8.230 nan 0.000 0.605 179 P HA 0.168 nan 4.420 nan 0.000 0.276 179 P C -0.517 176.783 177.300 0.001 0.000 1.235 179 P CA 0.044 63.114 63.100 -0.050 0.000 0.772 179 P CB 0.168 31.809 31.700 -0.099 0.000 0.871 180 F N 5.043 124.997 119.950 0.007 0.000 2.604 180 F HA -0.061 4.629 4.527 0.273 0.000 0.393 180 F C -0.954 174.922 175.800 0.127 0.000 1.043 180 F CA -0.272 57.747 58.000 0.032 0.000 1.227 180 F CB -0.539 38.436 39.000 -0.042 0.000 1.016 180 F HN 0.474 nan 8.300 nan 0.000 0.556 181 P HA -0.267 nan 4.420 nan 0.000 0.211 181 P C 1.268 178.721 177.300 0.254 0.000 1.181 181 P CA 2.107 65.370 63.100 0.271 0.000 0.929 181 P CB -0.032 31.761 31.700 0.155 0.000 0.789 182 D N -0.540 119.966 120.400 0.177 0.000 2.362 182 D HA -0.223 4.580 4.640 0.271 0.000 0.215 182 D C 0.932 177.303 176.300 0.118 0.000 0.978 182 D CA 1.111 55.179 54.000 0.113 0.000 0.921 182 D CB -0.712 40.116 40.800 0.047 0.000 0.895 182 D HN 0.450 nan 8.370 nan 0.000 0.494 183 Q N -1.123 118.779 119.800 0.171 0.000 2.139 183 Q HA 0.074 4.576 4.340 0.271 0.000 0.219 183 Q C 0.433 176.527 176.000 0.157 0.000 0.805 183 Q CA -0.712 55.165 55.803 0.123 0.000 1.024 183 Q CB 0.460 29.247 28.738 0.082 0.000 1.163 183 Q HN 0.286 nan 8.270 nan 0.000 0.485 184 W N 1.409 122.742 121.300 0.055 0.000 2.253 184 W HA -0.100 4.721 4.660 0.270 0.000 0.348 184 W C -0.167 176.377 176.519 0.042 0.000 1.267 184 W CA 0.863 58.244 57.345 0.060 0.000 1.298 184 W CB 0.539 30.040 29.460 0.068 0.000 1.181 184 W HN 0.105 nan 8.180 nan 0.000 0.585 185 I N 2.327 122.673 120.570 -0.374 0.000 3.882 185 I HA 0.091 4.424 4.170 0.271 0.000 0.252 185 I C 0.256 176.352 176.117 -0.036 0.000 1.087 185 I CA 0.837 62.057 61.300 -0.133 0.000 1.764 185 I CB -0.610 37.264 38.000 -0.209 0.000 1.620 185 I HN 0.288 nan 8.210 nan 0.000 0.437 186 K N 0.722 120.970 120.400 -0.254 0.000 2.409 186 K HA 0.583 5.065 4.320 0.271 0.000 0.252 186 K C -1.564 175.096 176.600 0.101 0.000 1.036 186 K CA -0.739 55.605 56.287 0.095 0.000 0.871 186 K CB 1.505 34.043 32.500 0.064 0.000 1.374 186 K HN -0.147 nan 8.250 nan 0.000 0.459 187 D N -0.347 120.311 120.400 0.429 0.000 2.432 187 D HA 0.581 5.383 4.640 0.271 0.000 0.258 187 D C -0.593 175.968 176.300 0.436 0.000 1.146 187 D CA -0.098 54.223 54.000 0.535 0.000 1.015 187 D CB 0.436 41.440 40.800 0.340 0.000 1.107 187 D HN 0.468 nan 8.370 nan 0.000 0.529 188 F N -2.650 117.241 119.950 -0.098 0.000 2.858 188 F HA 0.544 5.232 4.527 0.267 0.000 0.319 188 F C -1.997 173.649 175.800 -0.257 0.000 1.166 188 F CA -1.504 56.447 58.000 -0.081 0.000 0.899 188 F CB 0.479 39.475 39.000 -0.006 0.000 1.332 188 F HN 0.179 nan 8.300 nan 0.000 0.461 189 Y N 2.136 122.429 120.300 -0.011 0.000 2.485 189 Y HA 0.788 5.499 4.550 0.268 0.000 0.345 189 Y C 0.134 175.951 175.900 -0.139 0.000 0.998 189 Y CA -1.393 56.617 58.100 -0.151 0.000 1.059 189 Y CB 1.999 40.424 38.460 -0.057 0.000 1.234 189 Y HN 0.784 nan 8.280 nan 0.000 0.461 190 I N 0.742 121.221 120.570 -0.151 0.000 2.785 190 I HA 0.723 5.055 4.170 0.271 0.000 0.302 190 I C -2.867 173.164 176.117 -0.144 0.000 1.069 190 I CA -2.933 58.225 61.300 -0.237 0.000 1.045 190 I CB 2.566 40.156 38.000 -0.683 0.000 1.236 190 I HN 0.259 nan 8.210 nan 0.000 0.429 191 P HA -0.050 nan 4.420 nan 0.000 0.268 191 P C -0.510 176.776 177.300 -0.023 0.000 1.208 191 P CA 0.343 63.461 63.100 0.029 0.000 0.777 191 P CB 0.401 32.189 31.700 0.147 0.000 0.875 192 H N 0.817 119.849 119.070 -0.063 0.000 2.822 192 H HA 0.347 5.060 4.556 0.262 0.000 0.373 192 H C 0.248 175.499 175.328 -0.127 0.000 1.223 192 H CA 1.362 57.356 56.048 -0.088 0.000 1.436 192 H CB 0.136 29.860 29.762 -0.063 0.000 1.439 192 H HN 0.778 nan 8.280 nan 0.000 0.618 193 G N 2.659 111.105 108.800 -0.591 0.000 2.318 193 G HA2 -0.085 4.037 3.960 0.271 0.000 0.302 193 G HA3 -0.085 4.037 3.960 0.271 0.000 0.302 193 G C -1.276 173.444 174.900 -0.300 0.000 1.633 193 G CA -0.737 44.154 45.100 -0.348 0.000 0.965 193 G HN 0.799 nan 8.290 nan 0.000 0.698 194 N N -0.203 118.365 118.700 -0.221 0.000 2.508 194 N HA 0.405 5.307 4.740 0.271 0.000 0.264 194 N C -0.118 175.422 175.510 0.049 0.000 1.216 194 N CA 0.065 53.018 53.050 -0.162 0.000 0.943 194 N CB 0.441 38.680 38.487 -0.414 0.000 1.113 194 N HN 0.405 nan 8.380 nan 0.000 0.447 195 K N 3.282 123.809 120.400 0.211 0.000 2.425 195 K HA 0.271 4.754 4.320 0.271 0.000 0.259 195 K C -0.719 176.164 176.600 0.473 0.000 0.978 195 K CA -0.373 56.111 56.287 0.328 0.000 0.883 195 K CB 1.323 34.036 32.500 0.355 0.000 1.110 195 K HN 0.496 nan 8.250 nan 0.000 0.436 196 M N 1.774 121.640 119.600 0.443 0.000 2.233 196 M HA 0.370 5.012 4.480 0.271 0.000 0.355 196 M C -0.629 175.802 176.300 0.219 0.000 1.191 196 M CA -0.896 54.615 55.300 0.352 0.000 1.101 196 M CB 0.597 33.398 32.600 0.336 0.000 1.592 196 M HN 0.118 nan 8.290 nan 0.000 0.461 197 L N 2.976 124.302 121.223 0.172 0.000 2.452 197 L HA 0.286 4.788 4.340 0.271 0.000 0.267 197 L C 0.231 177.194 176.870 0.156 0.000 1.188 197 L CA 0.373 55.326 54.840 0.188 0.000 0.821 197 L CB 0.536 42.712 42.059 0.196 0.000 1.102 197 L HN 0.842 nan 8.230 nan 0.000 0.470 198 Q N 2.702 122.565 119.800 0.104 0.000 2.307 198 Q HA 0.442 4.945 4.340 0.271 0.000 0.262 198 Q C -2.288 173.659 176.000 -0.088 0.000 0.961 198 Q CA -1.799 53.993 55.803 -0.018 0.000 0.882 198 Q CB 1.606 30.350 28.738 0.011 0.000 1.264 198 Q HN 0.380 nan 8.270 nan 0.000 0.446 199 P HA 0.109 nan 4.420 nan 0.000 0.276 199 P C -0.805 176.399 177.300 -0.160 0.000 1.252 199 P CA -0.469 62.392 63.100 -0.397 0.000 0.802 199 P CB 0.310 31.617 31.700 -0.656 0.000 1.035 200 F N -2.335 117.527 119.950 -0.147 0.000 3.019 200 F HA -0.216 4.472 4.527 0.268 0.000 0.259 200 F C 0.672 176.420 175.800 -0.087 0.000 0.976 200 F CA 0.785 58.712 58.000 -0.122 0.000 0.876 200 F CB -2.113 36.775 39.000 -0.187 0.000 0.784 200 F HN 0.214 nan 8.300 nan 0.000 0.786 201 A N -0.827 122.017 122.820 0.040 0.000 2.320 201 A HA 0.807 5.290 4.320 0.271 0.000 0.334 201 A C -2.115 175.485 177.584 0.026 0.000 1.147 201 A CA -1.944 50.115 52.037 0.035 0.000 0.820 201 A CB 0.627 19.641 19.000 0.024 0.000 1.218 201 A HN 0.001 nan 8.150 nan 0.000 0.482 202 P HA -0.109 nan 4.420 nan 0.000 0.261 202 P C 0.964 178.259 177.300 -0.009 0.000 1.140 202 P CA 0.937 64.062 63.100 0.042 0.000 0.757 202 P CB 0.353 32.099 31.700 0.077 0.000 0.735 203 S N 2.041 117.705 115.700 -0.059 0.000 2.406 203 S HA -0.247 4.386 4.470 0.271 0.000 0.242 203 S C 0.781 175.092 174.600 -0.482 0.000 1.079 203 S CA 1.762 59.797 58.200 -0.275 0.000 1.133 203 S CB -0.759 62.292 63.200 -0.248 0.000 1.005 203 S HN 0.543 nan 8.310 nan 0.000 0.443 204 Y N 0.929 121.275 120.300 0.076 0.000 2.557 204 Y HA 0.553 5.265 4.550 0.271 0.000 0.352 204 Y C 0.426 176.430 175.900 0.174 0.000 0.918 204 Y CA -0.743 57.420 58.100 0.106 0.000 1.232 204 Y CB 0.324 38.865 38.460 0.135 0.000 1.235 204 Y HN 0.097 nan 8.280 nan 0.000 0.596 205 S N 0.342 116.164 115.700 0.204 0.000 2.654 205 S HA 0.755 5.387 4.470 0.271 0.000 0.283 205 S C 0.823 175.513 174.600 0.150 0.000 1.180 205 S CA 0.048 58.360 58.200 0.186 0.000 1.021 205 S CB 1.310 64.579 63.200 0.116 0.000 1.018 205 S HN 0.424 nan 8.310 nan 0.000 0.532 206 A N 2.336 125.214 122.820 0.096 0.000 2.564 206 A HA 0.373 4.856 4.320 0.271 0.000 0.279 206 A C 0.355 177.890 177.584 -0.082 0.000 1.232 206 A CA -0.364 51.678 52.037 0.009 0.000 0.950 206 A CB -0.229 18.721 19.000 -0.084 0.000 1.138 206 A HN 0.824 nan 8.150 nan 0.000 0.526 207 E N 1.023 121.211 120.200 -0.020 0.000 2.390 207 E HA 0.488 5.000 4.350 0.271 0.000 0.261 207 E C -0.251 176.353 176.600 0.008 0.000 1.076 207 E CA -0.026 56.360 56.400 -0.024 0.000 0.905 207 E CB 0.407 30.129 29.700 0.037 0.000 0.984 207 E HN 0.572 nan 8.360 nan 0.000 0.427 208 M N 1.536 121.154 119.600 0.029 0.000 2.484 208 M HA 0.430 5.072 4.480 0.271 0.000 0.292 208 M C -1.513 174.887 176.300 0.167 0.000 1.123 208 M CA -1.143 54.219 55.300 0.103 0.000 0.910 208 M CB 1.385 34.054 32.600 0.116 0.000 1.782 208 M HN 0.156 nan 8.290 nan 0.000 0.512 209 R N 2.211 122.809 120.500 0.164 0.000 2.340 209 R HA 0.487 4.989 4.340 0.271 0.000 0.300 209 R C -0.741 175.648 176.300 0.147 0.000 1.069 209 R CA -0.772 55.410 56.100 0.137 0.000 0.984 209 R CB 0.533 30.878 30.300 0.076 0.000 1.003 209 R HN 0.802 nan 8.270 nan 0.000 0.459 210 L N 4.764 126.047 121.223 0.101 0.000 2.334 210 L HA 0.227 4.730 4.340 0.271 0.000 0.286 210 L C -0.569 176.264 176.870 -0.062 0.000 1.108 210 L CA 0.067 54.922 54.840 0.025 0.000 0.875 210 L CB 0.020 42.024 42.059 -0.092 0.000 1.246 210 L HN 0.464 nan 8.230 nan 0.000 0.439 211 L N 5.070 126.280 121.223 -0.021 0.000 2.281 211 L HA 0.485 4.987 4.340 0.271 0.000 0.285 211 L C 0.088 176.927 176.870 -0.052 0.000 1.074 211 L CA -0.244 54.569 54.840 -0.045 0.000 0.817 211 L CB 0.627 42.770 42.059 0.139 0.000 1.168 211 L HN 0.748 nan 8.230 nan 0.000 0.434 212 S N 3.531 119.183 115.700 -0.080 0.000 2.572 212 S HA 0.679 5.312 4.470 0.271 0.000 0.274 212 S C -0.807 173.578 174.600 -0.359 0.000 1.150 212 S CA -0.822 57.251 58.200 -0.211 0.000 0.944 212 S CB 1.678 64.715 63.200 -0.272 0.000 1.071 212 S HN 0.403 nan 8.310 nan 0.000 0.479 213 I N 2.908 123.265 120.570 -0.356 0.000 2.412 213 I HA 0.421 4.754 4.170 0.271 0.000 0.296 213 I C -0.985 174.832 176.117 -0.501 0.000 0.987 213 I CA -0.884 60.224 61.300 -0.321 0.000 1.180 213 I CB 1.103 39.017 38.000 -0.144 0.000 1.340 213 I HN 0.661 nan 8.210 nan 0.000 0.455 214 Y N 2.592 122.904 120.300 0.020 0.000 2.352 214 Y HA 0.169 4.862 4.550 0.239 0.000 0.326 214 Y C 1.682 177.573 175.900 -0.015 0.000 1.166 214 Y CA -0.591 57.511 58.100 0.002 0.000 1.182 214 Y CB 1.326 39.788 38.460 0.004 0.000 1.216 214 Y HN 0.646 nan 8.280 nan 0.000 0.474 215 T N -1.983 112.645 114.554 0.123 0.000 2.978 215 T HA 0.350 4.863 4.350 0.271 0.000 0.262 215 T C 1.266 175.997 174.700 0.052 0.000 1.063 215 T CA 1.038 63.167 62.100 0.049 0.000 1.140 215 T CB -0.316 68.561 68.868 0.015 0.000 0.886 215 T HN 1.051 nan 8.240 nan 0.000 0.470 216 G N 1.065 109.910 108.800 0.074 0.000 1.929 216 G HA2 -0.132 3.990 3.960 0.271 0.000 0.219 216 G HA3 -0.132 3.990 3.960 0.271 0.000 0.219 216 G C 0.286 175.195 174.900 0.015 0.000 2.200 216 G CA 0.115 45.238 45.100 0.038 0.000 1.552 216 G HN 0.360 nan 8.290 nan 0.000 0.498 217 E N 1.957 122.161 120.200 0.006 0.000 2.451 217 E HA 0.315 4.827 4.350 0.271 0.000 0.194 217 E C -0.123 176.472 176.600 -0.008 0.000 1.027 217 E CA -0.098 56.297 56.400 -0.008 0.000 0.914 217 E CB 0.261 29.954 29.700 -0.011 0.000 1.054 217 E HN 0.375 nan 8.360 nan 0.000 0.461 218 N N 1.094 119.798 118.700 0.007 0.000 2.790 218 N HA 0.143 5.046 4.740 0.271 0.000 0.256 218 N C -0.707 174.821 175.510 0.030 0.000 1.409 218 N CA -0.178 52.873 53.050 0.002 0.000 0.799 218 N CB 0.943 39.422 38.487 -0.012 0.000 1.170 218 N HN 0.187 nan 8.380 nan 0.000 0.507 219 M N 1.349 120.966 119.600 0.030 0.000 2.226 219 M HA 0.257 4.900 4.480 0.271 0.000 0.324 219 M C -0.583 175.741 176.300 0.041 0.000 1.112 219 M CA 0.368 55.712 55.300 0.073 0.000 1.176 219 M CB 0.759 33.365 32.600 0.011 0.000 1.430 219 M HN 0.185 nan 8.290 nan 0.000 0.462 220 R N 3.513 124.058 120.500 0.075 0.000 2.548 220 R HA 0.594 5.097 4.340 0.271 0.000 0.280 220 R C -1.966 174.381 176.300 0.078 0.000 1.061 220 R CA -0.769 55.348 56.100 0.028 0.000 0.915 220 R CB 1.740 32.005 30.300 -0.058 0.000 1.210 220 R HN 0.549 nan 8.270 nan 0.000 0.442 221 L N 0.701 121.958 121.223 0.056 0.000 2.341 221 L HA 0.596 5.099 4.340 0.271 0.000 0.267 221 L C -0.080 176.875 176.870 0.142 0.000 1.009 221 L CA -0.615 54.279 54.840 0.089 0.000 0.819 221 L CB 2.220 44.321 42.059 0.070 0.000 1.323 221 L HN 0.487 nan 8.230 nan 0.000 0.425 222 T N 0.882 115.499 114.554 0.105 0.000 2.770 222 T HA 0.402 4.915 4.350 0.271 0.000 0.283 222 T C -0.144 174.551 174.700 -0.009 0.000 0.988 222 T CA -0.577 61.563 62.100 0.067 0.000 0.957 222 T CB 1.117 69.973 68.868 -0.020 0.000 0.930 222 T HN 0.437 nan 8.240 nan 0.000 0.443 223 R N 2.820 123.313 120.500 -0.012 0.000 2.489 223 R HA 0.325 4.827 4.340 0.271 0.000 0.287 223 R C -0.850 175.215 176.300 -0.392 0.000 1.053 223 R CA -0.097 55.703 56.100 -0.500 0.000 1.036 223 R CB 0.255 30.346 30.300 -0.348 0.000 0.966 223 R HN 0.386 nan 8.270 nan 0.000 0.432 224 V N 4.595 124.168 119.914 -0.568 0.000 2.427 224 V HA 0.307 4.590 4.120 0.271 0.000 0.286 224 V C 0.343 176.416 176.094 -0.035 0.000 1.034 224 V CA -0.355 61.724 62.300 -0.368 0.000 0.893 224 V CB 1.687 33.006 31.823 -0.841 0.000 0.982 224 V HN 1.014 nan 8.190 nan 0.000 0.452 225 T N 1.174 115.747 114.554 0.030 0.000 2.916 225 T HA 0.408 4.921 4.350 0.271 0.000 0.292 225 T C 0.731 175.077 174.700 -0.591 0.000 1.064 225 T CA -0.676 61.315 62.100 -0.183 0.000 1.011 225 T CB 1.926 70.682 68.868 -0.186 0.000 1.152 225 T HN 0.531 nan 8.240 nan 0.000 0.510 226 K N 0.489 120.064 120.400 -1.374 0.000 2.148 226 K HA -0.110 4.373 4.320 0.271 0.000 0.204 226 K C 2.287 178.650 176.600 -0.396 0.000 1.050 226 K CA 1.761 57.342 56.287 -1.178 0.000 0.942 226 K CB -0.447 31.282 32.500 -1.285 0.000 0.724 226 K HN 0.693 nan 8.250 nan 0.000 0.446 227 S N 0.867 116.386 115.700 -0.301 0.000 2.368 227 S HA -0.179 4.454 4.470 0.271 0.000 0.225 227 S C 1.477 176.057 174.600 -0.033 0.000 1.030 227 S CA 1.466 59.587 58.200 -0.131 0.000 0.999 227 S CB -0.400 62.735 63.200 -0.108 0.000 0.844 227 S HN 0.301 nan 8.310 nan 0.000 0.459 228 D N 2.589 122.984 120.400 -0.009 0.000 2.104 228 D HA -0.031 4.771 4.640 0.271 0.000 0.194 228 D C 2.349 178.842 176.300 0.322 0.000 0.994 228 D CA 1.563 55.653 54.000 0.150 0.000 0.830 228 D CB -0.791 40.117 40.800 0.180 0.000 0.959 228 D HN 0.582 nan 8.370 nan 0.000 0.452 229 A N 0.786 123.749 122.820 0.238 0.000 1.978 229 A HA -0.151 4.332 4.320 0.271 0.000 0.220 229 A C 2.570 180.294 177.584 0.234 0.000 1.170 229 A CA 1.164 53.365 52.037 0.274 0.000 0.636 229 A CB -0.715 18.460 19.000 0.292 0.000 0.810 229 A HN 0.151 nan 8.150 nan 0.000 0.448 230 V N 0.803 120.800 119.914 0.138 0.000 2.295 230 V HA -0.314 3.968 4.120 0.271 0.000 0.246 230 V C 2.417 178.593 176.094 0.137 0.000 1.049 230 V CA 2.200 64.564 62.300 0.107 0.000 1.024 230 V CB -1.019 30.831 31.823 0.046 0.000 0.648 230 V HN 0.836 nan 8.190 nan 0.000 0.447 231 N N -1.006 117.770 118.700 0.127 0.000 2.060 231 N HA -0.277 4.625 4.740 0.271 0.000 0.195 231 N C 1.945 177.548 175.510 0.155 0.000 1.028 231 N CA 2.172 55.276 53.050 0.090 0.000 0.861 231 N CB -0.248 38.264 38.487 0.042 0.000 1.029 231 N HN 0.547 nan 8.380 nan 0.000 0.428 232 Y N 1.137 121.538 120.300 0.167 0.000 2.036 232 Y HA -0.226 4.485 4.550 0.267 0.000 0.273 232 Y C 2.743 178.720 175.900 0.128 0.000 1.135 232 Y CA 1.911 60.087 58.100 0.127 0.000 1.106 232 Y CB -0.762 37.611 38.460 -0.146 0.000 0.976 232 Y HN 0.178 nan 8.280 nan 0.000 0.483 233 E N 0.412 120.760 120.200 0.247 0.000 2.068 233 E HA -0.313 4.200 4.350 0.271 0.000 0.207 233 E C 2.126 178.893 176.600 0.277 0.000 1.032 233 E CA 2.080 58.620 56.400 0.233 0.000 0.839 233 E CB -0.097 29.719 29.700 0.195 0.000 0.758 233 E HN 0.384 nan 8.360 nan 0.000 0.457 234 K N 0.311 120.837 120.400 0.210 0.000 1.977 234 K HA -0.208 4.275 4.320 0.271 0.000 0.218 234 K C 2.327 179.039 176.600 0.186 0.000 1.051 234 K CA 1.724 58.117 56.287 0.178 0.000 0.953 234 K CB -0.226 32.329 32.500 0.091 0.000 0.727 234 K HN 0.019 nan 8.250 nan 0.000 0.445 235 K N 0.162 120.633 120.400 0.118 0.000 2.020 235 K HA -0.156 4.327 4.320 0.271 0.000 0.212 235 K C 2.307 179.004 176.600 0.161 0.000 1.050 235 K CA 1.698 58.016 56.287 0.051 0.000 0.929 235 K CB -0.106 32.323 32.500 -0.119 0.000 0.714 235 K HN 0.111 nan 8.250 nan 0.000 0.443 236 M N -0.253 119.499 119.600 0.254 0.000 2.073 236 M HA -0.238 4.405 4.480 0.271 0.000 0.258 236 M C 2.227 178.640 176.300 0.189 0.000 1.070 236 M CA 1.661 57.100 55.300 0.232 0.000 1.103 236 M CB -1.116 31.640 32.600 0.259 0.000 1.321 236 M HN 0.196 nan 8.290 nan 0.000 0.405 237 Y N 0.344 120.717 120.300 0.121 0.000 2.151 237 Y HA -0.344 4.368 4.550 0.270 0.000 0.284 237 Y C 2.532 178.495 175.900 0.103 0.000 1.166 237 Y CA 2.154 60.293 58.100 0.065 0.000 1.163 237 Y CB -0.942 37.494 38.460 -0.039 0.000 0.974 237 Y HN 0.318 nan 8.280 nan 0.000 0.511 238 Y N -0.121 120.142 120.300 -0.061 0.000 2.081 238 Y HA -0.295 4.417 4.550 0.270 0.000 0.280 238 Y C 2.275 178.058 175.900 -0.195 0.000 1.163 238 Y CA 1.961 59.976 58.100 -0.142 0.000 1.135 238 Y CB -1.114 37.290 38.460 -0.094 0.000 0.970 238 Y HN 0.238 nan 8.280 nan 0.000 0.498 239 L N 1.609 122.666 121.223 -0.276 0.000 1.956 239 L HA -0.309 4.193 4.340 0.271 0.000 0.216 239 L C 2.117 178.769 176.870 -0.364 0.000 1.073 239 L CA 2.432 57.030 54.840 -0.404 0.000 0.762 239 L CB -1.388 40.561 42.059 -0.185 0.000 0.889 239 L HN 0.363 nan 8.230 nan 0.000 0.433 240 N N -0.351 118.206 118.700 -0.239 0.000 2.137 240 N HA -0.251 4.651 4.740 0.271 0.000 0.190 240 N C 1.844 177.128 175.510 -0.378 0.000 1.017 240 N CA 1.794 54.668 53.050 -0.294 0.000 0.859 240 N CB -0.235 38.122 38.487 -0.216 0.000 1.002 240 N HN 0.504 nan 8.380 nan 0.000 0.428 241 K N -0.021 120.183 120.400 -0.326 0.000 2.244 241 K HA 0.095 4.578 4.320 0.271 0.000 0.200 241 K C 1.503 177.957 176.600 -0.242 0.000 1.052 241 K CA 0.295 56.437 56.287 -0.242 0.000 0.980 241 K CB 0.381 32.652 32.500 -0.381 0.000 0.838 241 K HN -0.073 nan 8.250 nan 0.000 0.481 242 I N 0.697 121.069 120.570 -0.330 0.000 2.729 242 I HA -0.063 4.269 4.170 0.271 0.000 0.256 242 I C 2.258 178.133 176.117 -0.403 0.000 1.115 242 I CA 0.558 61.677 61.300 -0.302 0.000 1.446 242 I CB -0.880 36.978 38.000 -0.237 0.000 1.176 242 I HN -0.104 nan 8.210 nan 0.000 0.446 243 V N 2.018 121.558 119.914 -0.624 0.000 2.221 243 V HA -0.204 4.079 4.120 0.271 0.000 0.242 243 V C 2.665 178.339 176.094 -0.701 0.000 1.041 243 V CA 1.729 63.617 62.300 -0.686 0.000 0.995 243 V CB -0.984 30.376 31.823 -0.772 0.000 0.635 243 V HN 0.289 nan 8.190 nan 0.000 0.448 244 R N 0.754 120.879 120.500 -0.625 0.000 2.117 244 R HA -0.140 4.362 4.340 0.271 0.000 0.243 244 R C 1.639 177.874 176.300 -0.108 0.000 1.143 244 R CA 1.496 57.422 56.100 -0.291 0.000 0.968 244 R CB -0.552 29.685 30.300 -0.105 0.000 0.863 244 R HN 0.423 nan 8.270 nan 0.000 0.444 245 N N 1.109 119.713 118.700 -0.160 0.000 2.466 245 N HA 0.002 4.905 4.740 0.271 0.000 0.211 245 N C -0.371 175.103 175.510 -0.060 0.000 1.256 245 N CA 0.578 53.579 53.050 -0.082 0.000 0.840 245 N CB 0.217 38.651 38.487 -0.089 0.000 1.079 245 N HN 0.069 nan 8.380 nan 0.000 0.466 246 K N -1.023 119.339 120.400 -0.064 0.000 2.280 246 K HA 0.543 5.025 4.320 0.271 0.000 0.234 246 K C -0.796 175.818 176.600 0.023 0.000 1.028 246 K CA -0.662 55.599 56.287 -0.044 0.000 0.882 246 K CB 1.741 34.181 32.500 -0.101 0.000 1.194 246 K HN -0.330 nan 8.250 nan 0.000 0.458 247 V N 1.981 121.898 119.914 0.005 0.000 2.444 247 V HA 0.305 4.588 4.120 0.271 0.000 0.294 247 V C -0.878 175.200 176.094 -0.026 0.000 1.022 247 V CA -1.090 61.222 62.300 0.021 0.000 0.850 247 V CB 1.676 33.507 31.823 0.014 0.000 0.992 247 V HN 0.468 nan 8.190 nan 0.000 0.426 248 V N 5.478 125.363 119.914 -0.048 0.000 2.313 248 V HA 0.067 4.349 4.120 0.271 0.000 0.252 248 V C 1.405 177.445 176.094 -0.090 0.000 1.112 248 V CA 0.136 62.323 62.300 -0.188 0.000 0.984 248 V CB 0.641 32.118 31.823 -0.577 0.000 1.157 248 V HN 0.862 nan 8.190 nan 0.000 0.493 249 V N 1.998 121.866 119.914 -0.078 0.000 2.913 249 V HA -0.172 4.110 4.120 0.271 0.000 0.260 249 V C 1.792 177.854 176.094 -0.052 0.000 1.098 249 V CA 2.001 64.271 62.300 -0.051 0.000 1.121 249 V CB -0.964 30.831 31.823 -0.046 0.000 0.714 249 V HN 0.936 nan 8.190 nan 0.000 0.487 250 N N -0.340 118.318 118.700 -0.071 0.000 2.387 250 N HA -0.056 4.847 4.740 0.271 0.000 0.176 250 N C 0.989 176.491 175.510 -0.013 0.000 1.022 250 N CA -0.017 53.003 53.050 -0.051 0.000 0.883 250 N CB -0.288 38.160 38.487 -0.065 0.000 1.019 250 N HN 0.494 nan 8.380 nan 0.000 0.435 251 F N 3.932 123.735 119.950 -0.244 0.000 2.506 251 F HA -0.019 4.672 4.527 0.272 0.000 0.387 251 F C -0.001 175.745 175.800 -0.090 0.000 1.053 251 F CA -0.795 57.064 58.000 -0.234 0.000 1.083 251 F CB -0.324 38.440 39.000 -0.393 0.000 1.010 251 F HN -0.013 nan 8.300 nan 0.000 0.551 252 D N 5.787 126.050 120.400 -0.229 0.000 2.608 252 D HA 0.080 4.883 4.640 0.271 0.000 0.224 252 D C -1.338 174.695 176.300 -0.444 0.000 1.123 252 D CA 0.348 54.183 54.000 -0.275 0.000 1.030 252 D CB -0.568 40.164 40.800 -0.114 0.000 1.093 252 D HN 0.446 nan 8.370 nan 0.000 0.497 253 Y N 1.312 121.076 120.300 -0.894 0.000 2.545 253 Y HA 0.354 5.067 4.550 0.273 0.000 0.348 253 Y C -1.840 173.817 175.900 -0.404 0.000 1.002 253 Y CA -2.241 55.395 58.100 -0.773 0.000 1.039 253 Y CB 1.736 39.343 38.460 -1.421 0.000 1.271 253 Y HN 0.110 nan 8.280 nan 0.000 0.467 254 P HA -0.213 nan 4.420 nan 0.000 0.211 254 P C -0.290 176.874 177.300 -0.226 0.000 1.181 254 P CA 1.526 64.390 63.100 -0.394 0.000 0.929 254 P CB 0.102 31.523 31.700 -0.464 0.000 0.789 255 N N -0.254 118.356 118.700 -0.150 0.000 2.514 255 N HA 0.020 4.922 4.740 0.271 0.000 0.277 255 N C 0.333 175.894 175.510 0.085 0.000 1.126 255 N CA 0.325 53.261 53.050 -0.189 0.000 0.978 255 N CB 0.678 38.729 38.487 -0.727 0.000 1.106 255 N HN 0.117 nan 8.380 nan 0.000 0.461 256 Q N 0.969 120.809 119.800 0.067 0.000 2.217 256 Q HA 0.099 4.602 4.340 0.271 0.000 0.217 256 Q C -0.637 175.525 176.000 0.270 0.000 0.844 256 Q CA -0.250 55.698 55.803 0.242 0.000 0.957 256 Q CB 0.621 29.426 28.738 0.111 0.000 1.127 256 Q HN 0.576 nan 8.270 nan 0.000 0.503 257 E N 0.228 120.575 120.200 0.245 0.000 2.437 257 E HA -0.135 4.378 4.350 0.271 0.000 0.263 257 E C 0.268 177.062 176.600 0.324 0.000 1.030 257 E CA 0.119 56.688 56.400 0.282 0.000 0.934 257 E CB 0.247 30.170 29.700 0.372 0.000 0.943 257 E HN 0.117 nan 8.360 nan 0.000 0.444 258 Y N 3.262 123.639 120.300 0.129 0.000 2.030 258 Y HA -0.405 4.307 4.550 0.271 0.000 0.272 258 Y C 1.523 177.474 175.900 0.085 0.000 1.185 258 Y CA 2.538 60.709 58.100 0.117 0.000 1.120 258 Y CB -0.158 38.304 38.460 0.003 0.000 0.955 258 Y HN 0.613 nan 8.280 nan 0.000 0.495 259 D N -0.734 119.575 120.400 -0.152 0.000 2.133 259 D HA -0.271 4.531 4.640 0.271 0.000 0.192 259 D C 2.115 178.155 176.300 -0.433 0.000 1.001 259 D CA 2.270 55.959 54.000 -0.518 0.000 0.844 259 D CB -0.745 39.508 40.800 -0.911 0.000 0.944 259 D HN 0.492 nan 8.370 nan 0.000 0.447 260 Y N -0.125 120.106 120.300 -0.115 0.000 2.207 260 Y HA -0.200 4.514 4.550 0.273 0.000 0.287 260 Y C 2.186 178.153 175.900 0.112 0.000 1.156 260 Y CA 0.790 59.004 58.100 0.190 0.000 1.182 260 Y CB -0.540 38.173 38.460 0.423 0.000 0.979 260 Y HN 0.000 nan 8.280 nan 0.000 0.521 261 F N -0.069 119.822 119.950 -0.099 0.000 2.146 261 F HA -0.193 4.499 4.527 0.276 0.000 0.298 261 F C 2.522 178.001 175.800 -0.534 0.000 1.096 261 F CA 2.014 59.548 58.000 -0.777 0.000 1.275 261 F CB -1.102 37.413 39.000 -0.810 0.000 1.008 261 F HN 0.225 nan 8.300 nan 0.000 0.480 262 H N -0.271 118.263 119.070 -0.895 0.000 2.293 262 H HA -0.219 4.499 4.556 0.269 0.000 0.300 262 H C 2.438 177.462 175.328 -0.507 0.000 1.082 262 H CA 1.627 57.105 56.048 -0.950 0.000 1.308 262 H CB -0.250 28.892 29.762 -1.034 0.000 1.375 262 H HN 0.398 nan 8.280 nan 0.000 0.495 263 M N 0.238 119.633 119.600 -0.341 0.000 2.260 263 M HA -0.248 4.394 4.480 0.271 0.000 0.261 263 M C 1.942 178.176 176.300 -0.111 0.000 1.066 263 M CA 1.671 56.831 55.300 -0.234 0.000 1.082 263 M CB -0.280 32.303 32.600 -0.028 0.000 1.388 263 M HN 0.408 nan 8.290 nan 0.000 0.419 264 Y N 0.490 120.679 120.300 -0.185 0.000 2.070 264 Y HA -0.243 4.471 4.550 0.272 0.000 0.279 264 Y C 1.643 177.475 175.900 -0.115 0.000 1.134 264 Y CA 2.124 60.141 58.100 -0.139 0.000 1.113 264 Y CB -0.917 37.486 38.460 -0.094 0.000 0.981 264 Y HN 0.205 nan 8.280 nan 0.000 0.487 265 F N 0.311 120.255 119.950 -0.010 0.000 2.346 265 F HA -0.306 4.382 4.527 0.268 0.000 0.301 265 F C 2.152 177.843 175.800 -0.181 0.000 1.070 265 F CA 1.558 59.505 58.000 -0.088 0.000 1.407 265 F CB -0.358 38.488 39.000 -0.257 0.000 1.072 265 F HN 0.202 nan 8.300 nan 0.000 0.543 266 M N -1.266 118.247 119.600 -0.145 0.000 2.191 266 M HA -0.112 4.531 4.480 0.271 0.000 0.262 266 M C 2.191 178.449 176.300 -0.070 0.000 1.083 266 M CA 1.353 56.509 55.300 -0.240 0.000 1.154 266 M CB -0.755 31.591 32.600 -0.422 0.000 1.344 266 M HN 0.047 nan 8.290 nan 0.000 0.431 267 L N 0.572 121.698 121.223 -0.163 0.000 2.191 267 L HA -0.168 4.335 4.340 0.271 0.000 0.212 267 L C 2.678 179.407 176.870 -0.235 0.000 1.103 267 L CA 1.054 55.791 54.840 -0.172 0.000 0.769 267 L CB -0.967 40.970 42.059 -0.203 0.000 0.908 267 L HN 0.382 nan 8.230 nan 0.000 0.438 268 R N 0.590 120.873 120.500 -0.362 0.000 2.139 268 R HA -0.189 4.313 4.340 0.271 0.000 0.243 268 R C 1.930 178.090 176.300 -0.233 0.000 1.145 268 R CA 1.954 57.826 56.100 -0.380 0.000 0.976 268 R CB -1.180 28.834 30.300 -0.477 0.000 0.866 268 R HN 0.457 nan 8.270 nan 0.000 0.449 269 T N -1.887 112.574 114.554 -0.155 0.000 3.081 269 T HA 0.225 4.737 4.350 0.271 0.000 0.250 269 T C 0.842 175.376 174.700 -0.276 0.000 1.100 269 T CA -0.215 61.785 62.100 -0.166 0.000 1.038 269 T CB 0.076 68.940 68.868 -0.007 0.000 0.962 269 T HN 0.014 nan 8.240 nan 0.000 0.516 270 V N 1.816 121.633 119.914 -0.162 0.000 2.924 270 V HA 0.268 4.550 4.120 0.271 0.000 0.305 270 V C -0.148 175.874 176.094 -0.120 0.000 1.073 270 V CA -0.709 61.525 62.300 -0.111 0.000 1.098 270 V CB 0.034 31.828 31.823 -0.048 0.000 1.000 270 V HN 0.354 nan 8.190 nan 0.000 0.484 271 Y N 1.323 121.735 120.300 0.187 0.000 2.387 271 Y HA 0.613 5.320 4.550 0.262 0.000 0.330 271 Y C 0.218 176.246 175.900 0.213 0.000 1.133 271 Y CA -0.770 57.432 58.100 0.171 0.000 1.152 271 Y CB 1.671 40.219 38.460 0.146 0.000 1.215 271 Y HN 0.688 nan 8.280 nan 0.000 0.466 272 C N 4.666 124.188 119.300 0.369 0.000 2.924 272 C HA 0.277 4.900 4.460 0.271 0.000 0.400 272 C C 0.811 175.948 174.990 0.246 0.000 1.032 272 C CA -0.946 58.247 59.018 0.291 0.000 1.236 272 C CB -0.081 27.893 27.740 0.389 0.000 1.660 272 C HN 0.976 nan 8.230 nan 0.000 0.510 273 N N 2.224 121.008 118.700 0.140 0.000 2.018 273 N HA -0.127 4.776 4.740 0.271 0.000 0.196 273 N C 0.656 176.217 175.510 0.084 0.000 1.043 273 N CA 1.125 54.228 53.050 0.089 0.000 0.856 273 N CB -0.222 38.286 38.487 0.034 0.000 1.042 273 N HN 0.777 nan 8.380 nan 0.000 0.423 274 K N 1.816 122.257 120.400 0.068 0.000 2.547 274 K HA -0.098 4.385 4.320 0.271 0.000 0.275 274 K C -0.593 175.914 176.600 -0.155 0.000 1.001 274 K CA 0.506 56.748 56.287 -0.074 0.000 1.111 274 K CB 0.258 32.690 32.500 -0.113 0.000 0.832 274 K HN 0.087 nan 8.250 nan 0.000 0.485 275 T N 4.502 118.924 114.554 -0.220 0.000 2.901 275 T HA 0.286 4.799 4.350 0.271 0.000 0.301 275 T C -0.425 174.069 174.700 -0.343 0.000 1.012 275 T CA -0.014 61.995 62.100 -0.152 0.000 1.135 275 T CB 0.112 68.920 68.868 -0.100 0.000 0.936 275 T HN 0.326 nan 8.240 nan 0.000 0.539 276 F N 1.616 121.592 119.950 0.043 0.000 2.578 276 F HA 0.440 5.129 4.527 0.270 0.000 0.311 276 F C -1.731 174.095 175.800 0.042 0.000 1.094 276 F CA -2.018 56.008 58.000 0.043 0.000 0.923 276 F CB 1.413 40.459 39.000 0.076 0.000 1.230 276 F HN 0.415 nan 8.300 nan 0.000 0.450 277 P HA 0.091 nan 4.420 nan 0.000 0.208 277 P C 0.097 177.490 177.300 0.154 0.000 1.100 277 P CA 0.431 63.627 63.100 0.159 0.000 0.673 277 P CB -0.325 31.450 31.700 0.124 0.000 0.690 278 T N -2.597 112.034 114.554 0.129 0.000 2.640 278 T HA 0.034 4.546 4.350 0.271 0.000 0.316 278 T C 1.196 175.965 174.700 0.114 0.000 1.036 278 T CA 0.335 62.505 62.100 0.116 0.000 1.009 278 T CB -0.393 68.541 68.868 0.110 0.000 1.017 278 T HN 0.030 nan 8.240 nan 0.000 0.530 279 T N -0.298 114.324 114.554 0.114 0.000 2.852 279 T HA 0.012 4.524 4.350 0.271 0.000 0.256 279 T C 1.940 176.687 174.700 0.078 0.000 1.038 279 T CA 0.939 63.077 62.100 0.064 0.000 1.141 279 T CB -0.364 68.547 68.868 0.072 0.000 0.869 279 T HN 0.725 nan 8.240 nan 0.000 0.439 280 K N 1.357 121.900 120.400 0.238 0.000 2.163 280 K HA -0.254 4.228 4.320 0.271 0.000 0.210 280 K C 2.313 179.023 176.600 0.183 0.000 1.048 280 K CA 1.617 58.122 56.287 0.363 0.000 0.928 280 K CB -0.375 32.302 32.500 0.296 0.000 0.716 280 K HN 0.297 nan 8.250 nan 0.000 0.459 281 A N 1.456 124.327 122.820 0.084 0.000 1.851 281 A HA -0.248 4.235 4.320 0.271 0.000 0.216 281 A C 2.112 179.509 177.584 -0.312 0.000 1.195 281 A CA 2.060 54.110 52.037 0.021 0.000 0.622 281 A CB -0.641 18.448 19.000 0.148 0.000 0.831 281 A HN 0.473 nan 8.150 nan 0.000 0.444 282 K N -0.410 119.645 120.400 -0.575 0.000 1.973 282 K HA -0.106 4.376 4.320 0.271 0.000 0.212 282 K C 1.905 178.235 176.600 -0.449 0.000 1.047 282 K CA 1.793 57.433 56.287 -1.078 0.000 0.937 282 K CB -0.499 31.660 32.500 -0.568 0.000 0.721 282 K HN 0.199 nan 8.250 nan 0.000 0.440 283 V N 2.381 122.149 119.914 -0.244 0.000 2.218 283 V HA -0.360 3.923 4.120 0.271 0.000 0.251 283 V C 2.474 178.597 176.094 0.048 0.000 1.057 283 V CA 2.301 64.508 62.300 -0.155 0.000 1.022 283 V CB -0.695 30.956 31.823 -0.286 0.000 0.645 283 V HN 0.448 nan 8.190 nan 0.000 0.451 284 L N -1.293 120.066 121.223 0.227 0.000 2.054 284 L HA -0.301 4.201 4.340 0.271 0.000 0.220 284 L C 2.391 179.391 176.870 0.217 0.000 1.081 284 L CA 2.487 57.501 54.840 0.290 0.000 0.780 284 L CB -0.479 41.679 42.059 0.165 0.000 0.893 284 L HN 0.462 nan 8.230 nan 0.000 0.438 285 F N 0.224 120.156 119.950 -0.030 0.000 2.051 285 F HA -0.236 4.454 4.527 0.273 0.000 0.296 285 F C 2.217 178.073 175.800 0.094 0.000 1.122 285 F CA 1.620 59.648 58.000 0.047 0.000 1.201 285 F CB -0.744 38.311 39.000 0.092 0.000 0.978 285 F HN -0.060 nan 8.300 nan 0.000 0.472 286 L N 0.159 121.326 121.223 -0.093 0.000 1.951 286 L HA -0.362 4.140 4.340 0.271 0.000 0.222 286 L C 2.666 179.521 176.870 -0.025 0.000 1.078 286 L CA 2.193 56.946 54.840 -0.144 0.000 0.778 286 L CB -1.356 40.655 42.059 -0.080 0.000 0.893 286 L HN 0.295 nan 8.230 nan 0.000 0.436 287 Q N -0.179 119.670 119.800 0.081 0.000 2.028 287 Q HA -0.362 4.140 4.340 0.271 0.000 0.213 287 Q C 2.274 178.414 176.000 0.233 0.000 1.017 287 Q CA 2.563 58.501 55.803 0.225 0.000 0.875 287 Q CB -0.351 28.518 28.738 0.219 0.000 0.962 287 Q HN 0.438 nan 8.270 nan 0.000 0.413 288 Q N -0.181 119.683 119.800 0.107 0.000 1.978 288 Q HA -0.255 4.248 4.340 0.271 0.000 0.211 288 Q C 2.293 178.374 176.000 0.136 0.000 1.013 288 Q CA 2.293 58.162 55.803 0.109 0.000 0.869 288 Q CB -0.646 28.204 28.738 0.187 0.000 0.953 288 Q HN 0.501 nan 8.270 nan 0.000 0.415 289 S N -0.140 115.540 115.700 -0.033 0.000 2.392 289 S HA -0.192 4.441 4.470 0.271 0.000 0.232 289 S C 1.976 176.733 174.600 0.262 0.000 1.041 289 S CA 1.491 59.681 58.200 -0.016 0.000 1.026 289 S CB -0.355 62.632 63.200 -0.355 0.000 0.845 289 S HN 0.381 nan 8.310 nan 0.000 0.465 290 I N -0.088 120.607 120.570 0.209 0.000 2.090 290 I HA -0.149 4.184 4.170 0.271 0.000 0.236 290 I C 1.977 178.178 176.117 0.140 0.000 1.064 290 I CA 1.491 62.814 61.300 0.039 0.000 1.324 290 I CB -0.616 37.288 38.000 -0.160 0.000 1.044 290 I HN 0.261 nan 8.210 nan 0.000 0.399 291 F N 0.994 120.931 119.950 -0.021 0.000 2.192 291 F HA -0.235 4.455 4.527 0.272 0.000 0.301 291 F C 2.649 178.467 175.800 0.032 0.000 1.079 291 F CA 1.432 59.421 58.000 -0.018 0.000 1.303 291 F CB -0.794 38.202 39.000 -0.008 0.000 1.024 291 F HN -0.027 nan 8.300 nan 0.000 0.494 292 R N -0.349 120.320 120.500 0.282 0.000 2.113 292 R HA -0.257 4.245 4.340 0.271 0.000 0.231 292 R C 2.304 178.707 176.300 0.172 0.000 1.129 292 R CA 2.187 58.406 56.100 0.200 0.000 0.915 292 R CB -0.994 29.426 30.300 0.200 0.000 0.837 292 R HN 0.220 nan 8.270 nan 0.000 0.430 293 F N 1.413 121.423 119.950 0.101 0.000 2.045 293 F HA -0.299 4.393 4.527 0.275 0.000 0.297 293 F C 1.966 177.735 175.800 -0.053 0.000 1.114 293 F CA 2.142 60.189 58.000 0.078 0.000 1.207 293 F CB -0.481 38.699 39.000 0.299 0.000 0.964 293 F HN 0.062 nan 8.300 nan 0.000 0.486 294 L N -0.891 120.302 121.223 -0.050 0.000 2.201 294 L HA -0.108 4.395 4.340 0.271 0.000 0.212 294 L C 0.305 176.895 176.870 -0.467 0.000 1.105 294 L CA 0.969 55.607 54.840 -0.337 0.000 0.775 294 L CB -1.042 40.882 42.059 -0.226 0.000 0.913 294 L HN 0.328 nan 8.230 nan 0.000 0.440 295 N N 0.284 118.861 118.700 -0.205 0.000 2.606 295 N HA -0.111 4.792 4.740 0.271 0.000 0.274 295 N C -1.195 174.303 175.510 -0.021 0.000 1.242 295 N CA 0.252 53.234 53.050 -0.113 0.000 0.648 295 N CB -0.702 37.674 38.487 -0.185 0.000 0.904 295 N HN 0.284 nan 8.380 nan 0.000 0.550 296 I N 1.905 122.530 120.570 0.091 0.000 2.512 296 I HA 0.444 4.777 4.170 0.271 0.000 0.287 296 I C -1.629 174.622 176.117 0.224 0.000 1.069 296 I CA -1.865 59.539 61.300 0.174 0.000 1.056 296 I CB 1.770 39.872 38.000 0.171 0.000 1.229 296 I HN 0.163 nan 8.210 nan 0.000 0.429 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.168 63.100 0.114 0.000 0.800 297 P CB 0.000 31.756 31.700 0.094 0.000 0.726