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 1opr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPYQRQFIE FALNKQVLKF GEFTLKSGRK SPYFFNAGLF NTGRDLALLG DATA SEQUENCE RFYAEALVDS GIEFDLLFGP AYKGIPIATT TAVALAEHHD KDLPYCFNRK DATA SEQUENCE EAKDHGEGGS LVGSALQGRV MLVDDVITAG TAIRESMEII QAHGATLAGV DATA SEQUENCE LISLDRQERG RGEISAIQEV ERDYGCKVIS IITLKDLIAY LEEKPDMAEH DATA SEQUENCE LAAVRAYREE FGV 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 3.235 123.572 120.400 -0.104 0.000 2.219 2 K HA 0.458 4.780 4.320 0.004 0.000 0.258 2 K C -2.065 174.472 176.600 -0.104 0.000 1.008 2 K CA -0.998 55.229 56.287 -0.100 0.000 0.928 2 K CB 0.224 32.639 32.500 -0.142 0.000 0.983 2 K HN 0.366 nan 8.250 nan 0.000 0.484 3 P HA -0.188 nan 4.420 nan 0.000 0.215 3 P C 0.909 178.302 177.300 0.156 0.000 1.157 3 P CA 1.391 64.552 63.100 0.101 0.000 0.868 3 P CB -0.093 31.692 31.700 0.142 0.000 0.788 4 Y N -0.653 119.746 120.300 0.165 0.000 2.509 4 Y HA -0.012 4.541 4.550 0.004 0.000 0.293 4 Y C 2.064 178.097 175.900 0.221 0.000 1.133 4 Y CA 0.598 58.864 58.100 0.276 0.000 1.283 4 Y CB -1.526 37.086 38.460 0.255 0.000 1.001 4 Y HN -0.020 nan 8.280 nan 0.000 0.555 5 Q N 1.081 120.577 119.800 -0.507 0.000 1.990 5 Q HA -0.192 4.150 4.340 0.004 0.000 0.200 5 Q C 2.370 178.337 176.000 -0.055 0.000 0.980 5 Q CA 1.775 57.357 55.803 -0.368 0.000 0.832 5 Q CB -0.329 28.149 28.738 -0.433 0.000 0.897 5 Q HN 0.582 nan 8.270 nan 0.000 0.427 6 R N 1.066 121.565 120.500 -0.002 0.000 2.091 6 R HA -0.206 4.137 4.340 0.004 0.000 0.238 6 R C 2.117 178.485 176.300 0.113 0.000 1.136 6 R CA 1.906 58.066 56.100 0.101 0.000 0.959 6 R CB 0.011 30.400 30.300 0.149 0.000 0.856 6 R HN 0.331 nan 8.270 nan 0.000 0.437 7 Q N -0.799 119.093 119.800 0.154 0.000 2.230 7 Q HA -0.140 4.202 4.340 0.004 0.000 0.202 7 Q C 1.837 177.890 176.000 0.090 0.000 0.963 7 Q CA 1.119 57.049 55.803 0.212 0.000 0.866 7 Q CB -0.231 28.733 28.738 0.377 0.000 0.931 7 Q HN 0.275 nan 8.270 nan 0.000 0.452 8 F N 1.703 121.468 119.950 -0.308 0.000 2.075 8 F HA -0.171 4.358 4.527 0.004 0.000 0.297 8 F C 1.865 177.581 175.800 -0.140 0.000 1.113 8 F CA 1.048 58.726 58.000 -0.536 0.000 1.218 8 F CB -0.356 38.298 39.000 -0.578 0.000 0.984 8 F HN -0.055 nan 8.300 nan 0.000 0.472 9 I N 0.319 120.710 120.570 -0.299 0.000 2.194 9 I HA -0.339 3.834 4.170 0.004 0.000 0.246 9 I C 2.351 178.263 176.117 -0.342 0.000 1.093 9 I CA 1.808 62.865 61.300 -0.406 0.000 1.355 9 I CB -0.580 37.113 38.000 -0.512 0.000 1.046 9 I HN 0.227 nan 8.210 nan 0.000 0.413 10 E N 0.138 120.236 120.200 -0.170 0.000 2.110 10 E HA -0.259 4.093 4.350 0.004 0.000 0.193 10 E C 2.060 178.698 176.600 0.064 0.000 0.988 10 E CA 1.451 57.846 56.400 -0.009 0.000 0.804 10 E CB -0.226 29.547 29.700 0.121 0.000 0.745 10 E HN 0.511 nan 8.360 nan 0.000 0.458 11 F N 1.409 121.299 119.950 -0.099 0.000 2.234 11 F HA 0.074 4.603 4.527 0.004 0.000 0.296 11 F C 2.138 177.917 175.800 -0.035 0.000 1.089 11 F CA 0.957 58.954 58.000 -0.005 0.000 1.343 11 F CB -0.340 38.708 39.000 0.079 0.000 1.040 11 F HN -0.102 nan 8.300 nan 0.000 0.498 12 A N 0.808 123.412 122.820 -0.360 0.000 1.877 12 A HA -0.121 4.201 4.320 0.004 0.000 0.216 12 A C 2.124 179.416 177.584 -0.486 0.000 1.186 12 A CA 1.720 53.414 52.037 -0.572 0.000 0.620 12 A CB -1.253 17.394 19.000 -0.589 0.000 0.822 12 A HN 0.406 nan 8.150 nan 0.000 0.443 13 L N 0.694 121.728 121.223 -0.316 0.000 1.970 13 L HA -0.214 4.128 4.340 0.004 0.000 0.212 13 L C 2.133 178.912 176.870 -0.152 0.000 1.071 13 L CA 2.113 56.830 54.840 -0.206 0.000 0.751 13 L CB -1.446 40.553 42.059 -0.101 0.000 0.889 13 L HN 0.511 nan 8.230 nan 0.000 0.432 14 N N -0.608 118.040 118.700 -0.087 0.000 2.021 14 N HA -0.220 4.523 4.740 0.004 0.000 0.198 14 N C 1.149 176.609 175.510 -0.085 0.000 1.041 14 N CA 1.313 54.347 53.050 -0.026 0.000 0.862 14 N CB -0.112 38.420 38.487 0.076 0.000 1.048 14 N HN 0.249 nan 8.380 nan 0.000 0.427 15 K N 1.381 121.675 120.400 -0.176 0.000 2.589 15 K HA -0.014 4.309 4.320 0.004 0.000 0.192 15 K C 0.172 176.569 176.600 -0.338 0.000 1.029 15 K CA 0.278 56.420 56.287 -0.242 0.000 1.031 15 K CB 0.043 32.360 32.500 -0.304 0.000 0.821 15 K HN 0.290 nan 8.250 nan 0.000 0.502 16 Q N -0.574 119.042 119.800 -0.306 0.000 2.480 16 Q HA -0.189 4.154 4.340 0.004 0.000 0.265 16 Q C 0.755 176.475 176.000 -0.466 0.000 1.072 16 Q CA 0.289 55.906 55.803 -0.309 0.000 1.018 16 Q CB -1.617 26.992 28.738 -0.215 0.000 1.433 16 Q HN 0.080 nan 8.270 nan 0.000 0.513 17 V N -0.426 119.072 119.914 -0.693 0.000 2.667 17 V HA -0.079 4.044 4.120 0.004 0.000 0.252 17 V C 1.053 176.636 176.094 -0.851 0.000 1.065 17 V CA 1.443 63.168 62.300 -0.959 0.000 1.083 17 V CB -0.034 30.832 31.823 -1.595 0.000 0.692 17 V HN 0.361 nan 8.190 nan 0.000 0.468 18 L N 1.041 121.873 121.223 -0.652 0.000 2.282 18 L HA 0.468 4.811 4.340 0.004 0.000 0.288 18 L C -0.252 176.298 176.870 -0.534 0.000 1.033 18 L CA -0.129 54.397 54.840 -0.523 0.000 0.807 18 L CB 1.331 43.145 42.059 -0.409 0.000 1.209 18 L HN 0.125 nan 8.230 nan 0.000 0.423 19 K N 3.518 123.549 120.400 -0.615 0.000 2.464 19 K HA 0.534 4.856 4.320 0.004 0.000 0.253 19 K C -1.697 174.575 176.600 -0.547 0.000 0.933 19 K CA -0.535 55.478 56.287 -0.458 0.000 0.801 19 K CB 2.261 34.632 32.500 -0.215 0.000 1.271 19 K HN 0.226 nan 8.250 nan 0.000 0.430 20 F N 1.152 121.153 119.950 0.085 0.000 2.426 20 F HA 0.620 5.149 4.527 0.004 0.000 0.348 20 F C 0.843 176.695 175.800 0.088 0.000 1.124 20 F CA -0.118 57.870 58.000 -0.021 0.000 1.008 20 F CB 1.977 40.437 39.000 -0.899 0.000 1.139 20 F HN 0.730 nan 8.300 nan 0.000 0.452 21 G N 2.372 111.348 108.800 0.293 0.000 2.725 21 G HA2 0.338 4.300 3.960 0.004 0.000 0.098 21 G HA3 0.338 4.300 3.960 0.004 0.000 0.098 21 G C -1.613 173.060 174.900 -0.378 0.000 1.188 21 G CA -0.591 44.394 45.100 -0.192 0.000 1.237 21 G HN 0.441 nan 8.290 nan 0.000 0.596 22 E N -0.107 119.542 120.200 -0.919 0.000 2.343 22 E HA 0.590 4.942 4.350 0.004 0.000 0.260 22 E C -1.863 174.261 176.600 -0.793 0.000 0.908 22 E CA -0.564 55.493 56.400 -0.572 0.000 0.814 22 E CB 1.015 30.561 29.700 -0.257 0.000 1.302 22 E HN 0.240 nan 8.360 nan 0.000 0.408 23 F N 1.222 121.119 119.950 -0.088 0.000 2.551 23 F HA 0.403 4.932 4.527 0.004 0.000 0.316 23 F C 0.305 176.028 175.800 -0.128 0.000 1.089 23 F CA -0.951 56.944 58.000 -0.175 0.000 0.915 23 F CB 2.314 41.138 39.000 -0.294 0.000 1.186 23 F HN 0.088 nan 8.300 nan 0.000 0.456 24 T N 4.567 119.132 114.554 0.019 0.000 2.728 24 T HA 0.439 4.791 4.350 0.004 0.000 0.296 24 T C 0.333 175.042 174.700 0.016 0.000 0.940 24 T CA -0.456 61.651 62.100 0.011 0.000 1.013 24 T CB 0.165 69.024 68.868 -0.014 0.000 0.912 24 T HN 0.310 nan 8.240 nan 0.000 0.484 25 L N 2.999 124.256 121.223 0.056 0.000 2.476 25 L HA 0.261 4.603 4.340 0.004 0.000 0.255 25 L C 2.118 179.022 176.870 0.056 0.000 1.218 25 L CA -0.364 54.530 54.840 0.090 0.000 0.819 25 L CB 0.322 42.421 42.059 0.066 0.000 1.119 25 L HN 0.663 nan 8.230 nan 0.000 0.485 26 K N 0.303 120.745 120.400 0.070 0.000 2.152 26 K HA -0.169 4.153 4.320 0.004 0.000 0.206 26 K C 2.037 178.654 176.600 0.029 0.000 1.048 26 K CA 1.677 57.992 56.287 0.046 0.000 0.933 26 K CB 0.028 32.559 32.500 0.051 0.000 0.721 26 K HN 0.772 nan 8.250 nan 0.000 0.447 27 S N -1.315 114.399 115.700 0.023 0.000 2.453 27 S HA -0.002 4.470 4.470 0.004 0.000 0.231 27 S C 1.395 176.001 174.600 0.009 0.000 1.005 27 S CA 0.978 59.186 58.200 0.012 0.000 0.949 27 S CB 0.178 63.376 63.200 -0.004 0.000 0.774 27 S HN 0.484 nan 8.310 nan 0.000 0.510 28 G N 0.849 109.655 108.800 0.009 0.000 2.179 28 G HA2 -0.194 3.769 3.960 0.004 0.000 0.220 28 G HA3 -0.194 3.769 3.960 0.004 0.000 0.220 28 G C 0.094 174.998 174.900 0.006 0.000 0.990 28 G CA -0.253 44.853 45.100 0.011 0.000 0.646 28 G HN 0.551 nan 8.290 nan 0.000 0.517 29 R N 0.573 121.060 120.500 -0.021 0.000 2.539 29 R HA 0.393 4.736 4.340 0.004 0.000 0.275 29 R C 0.161 176.479 176.300 0.030 0.000 1.077 29 R CA -0.159 55.910 56.100 -0.050 0.000 1.097 29 R CB 0.743 30.926 30.300 -0.195 0.000 1.018 29 R HN 0.109 nan 8.270 nan 0.000 0.483 30 K N 1.398 121.844 120.400 0.077 0.000 2.276 30 K HA 0.111 4.433 4.320 0.004 0.000 0.285 30 K C -0.322 176.389 176.600 0.185 0.000 1.062 30 K CA 0.050 56.400 56.287 0.104 0.000 0.918 30 K CB 1.347 33.908 32.500 0.102 0.000 1.055 30 K HN 0.387 nan 8.250 nan 0.000 0.477 31 S N 3.337 119.102 115.700 0.107 0.000 2.532 31 S HA 0.460 4.933 4.470 0.004 0.000 0.301 31 S C -2.125 172.508 174.600 0.055 0.000 1.083 31 S CA -1.869 56.289 58.200 -0.069 0.000 1.025 31 S CB 1.228 64.229 63.200 -0.333 0.000 1.056 31 S HN 0.365 nan 8.310 nan 0.000 0.494 32 P HA 0.167 nan 4.420 nan 0.000 0.245 32 P C -0.688 176.945 177.300 0.555 0.000 1.206 32 P CA 0.570 63.841 63.100 0.285 0.000 0.781 32 P CB -0.338 31.546 31.700 0.307 0.000 0.994 33 Y N -2.754 117.696 120.300 0.251 0.000 2.625 33 Y HA 0.753 5.306 4.550 0.004 0.000 0.338 33 Y C -1.667 174.143 175.900 -0.151 0.000 1.123 33 Y CA -2.522 55.629 58.100 0.086 0.000 1.046 33 Y CB 0.586 39.016 38.460 -0.051 0.000 1.299 33 Y HN -0.248 nan 8.280 nan 0.000 0.464 34 F N 1.763 121.188 119.950 -0.876 0.000 2.645 34 F HA 0.705 5.234 4.527 0.004 0.000 0.310 34 F C -2.284 173.197 175.800 -0.530 0.000 1.102 34 F CA -1.838 55.604 58.000 -0.930 0.000 0.952 34 F CB 2.144 40.269 39.000 -1.457 0.000 1.326 34 F HN 0.573 nan 8.300 nan 0.000 0.456 35 F N 4.630 123.917 119.950 -1.105 0.000 2.553 35 F HA 0.436 4.965 4.527 0.004 0.000 0.335 35 F C -1.265 174.115 175.800 -0.699 0.000 1.148 35 F CA -0.528 57.053 58.000 -0.700 0.000 0.963 35 F CB 0.844 39.553 39.000 -0.485 0.000 1.217 35 F HN 0.399 nan 8.300 nan 0.000 0.441 36 N N 4.405 122.758 118.700 -0.578 0.000 2.626 36 N HA 0.411 5.154 4.740 0.004 0.000 0.249 36 N C 0.287 175.507 175.510 -0.484 0.000 1.021 36 N CA 0.157 53.021 53.050 -0.311 0.000 0.886 36 N CB 1.582 39.993 38.487 -0.127 0.000 1.149 36 N HN 0.662 nan 8.380 nan 0.000 0.517 37 A N 2.207 124.856 122.820 -0.285 0.000 2.121 37 A HA 0.079 4.402 4.320 0.004 0.000 0.218 37 A C 1.932 179.450 177.584 -0.111 0.000 1.154 37 A CA 1.237 53.159 52.037 -0.191 0.000 0.679 37 A CB -0.717 18.444 19.000 0.269 0.000 0.795 37 A HN 0.647 nan 8.150 nan 0.000 0.458 38 G N -0.386 108.355 108.800 -0.098 0.000 2.532 38 G HA2 -0.168 3.795 3.960 0.004 0.000 0.222 38 G HA3 -0.168 3.795 3.960 0.004 0.000 0.222 38 G C 1.037 175.878 174.900 -0.098 0.000 1.102 38 G CA 0.960 46.026 45.100 -0.058 0.000 0.742 38 G HN 0.387 nan 8.290 nan 0.000 0.577 39 L N -0.155 120.922 121.223 -0.242 0.000 2.591 39 L HA 0.411 4.754 4.340 0.004 0.000 0.228 39 L C -0.069 176.639 176.870 -0.270 0.000 1.133 39 L CA -0.531 54.135 54.840 -0.290 0.000 0.880 39 L CB -0.872 40.919 42.059 -0.447 0.000 1.033 39 L HN 0.027 nan 8.230 nan 0.000 0.450 40 F N 1.516 121.396 119.950 -0.117 0.000 2.351 40 F HA 0.263 4.792 4.527 0.004 0.000 0.362 40 F C 0.905 176.703 175.800 -0.004 0.000 1.131 40 F CA -0.925 57.043 58.000 -0.054 0.000 1.187 40 F CB -0.190 38.814 39.000 0.007 0.000 1.434 40 F HN 0.225 nan 8.300 nan 0.000 0.553 41 N N -0.333 118.470 118.700 0.172 0.000 2.466 41 N HA 0.153 4.896 4.740 0.004 0.000 0.272 41 N C -0.382 175.173 175.510 0.075 0.000 1.455 41 N CA -0.208 52.896 53.050 0.090 0.000 0.875 41 N CB 0.504 39.012 38.487 0.035 0.000 1.372 41 N HN 0.148 nan 8.380 nan 0.000 0.492 42 T N -1.618 112.999 114.554 0.106 0.000 2.896 42 T HA 0.575 4.928 4.350 0.004 0.000 0.297 42 T C 1.220 175.967 174.700 0.079 0.000 1.108 42 T CA -0.321 61.830 62.100 0.085 0.000 1.004 42 T CB 1.780 70.709 68.868 0.101 0.000 1.159 42 T HN 0.140 nan 8.240 nan 0.000 0.499 43 G N 1.129 109.961 108.800 0.052 0.000 2.553 43 G HA2 -0.260 3.702 3.960 0.004 0.000 0.218 43 G HA3 -0.260 3.702 3.960 0.004 0.000 0.218 43 G C 1.385 176.310 174.900 0.042 0.000 1.195 43 G CA 1.465 46.586 45.100 0.035 0.000 0.779 43 G HN 0.692 nan 8.290 nan 0.000 0.577 44 R N 0.307 120.841 120.500 0.056 0.000 2.148 44 R HA -0.054 4.288 4.340 0.004 0.000 0.227 44 R C 1.927 178.282 176.300 0.091 0.000 1.103 44 R CA 1.611 57.743 56.100 0.054 0.000 0.983 44 R CB -0.230 30.107 30.300 0.062 0.000 0.874 44 R HN 0.254 nan 8.270 nan 0.000 0.451 45 D N 0.616 121.123 120.400 0.178 0.000 2.097 45 D HA -0.147 4.496 4.640 0.004 0.000 0.197 45 D C 1.781 178.168 176.300 0.144 0.000 0.984 45 D CA 0.842 55.026 54.000 0.307 0.000 0.826 45 D CB -0.212 40.815 40.800 0.378 0.000 0.973 45 D HN 0.128 nan 8.370 nan 0.000 0.460 46 L N 1.045 122.322 121.223 0.090 0.000 2.042 46 L HA -0.128 4.214 4.340 0.004 0.000 0.210 46 L C 2.301 179.167 176.870 -0.005 0.000 1.076 46 L CA 1.405 56.264 54.840 0.031 0.000 0.749 46 L CB -1.067 41.002 42.059 0.017 0.000 0.893 46 L HN -0.023 nan 8.230 nan 0.000 0.432 47 A N -1.413 121.399 122.820 -0.012 0.000 1.933 47 A HA -0.149 4.173 4.320 0.004 0.000 0.218 47 A C 2.157 179.684 177.584 -0.095 0.000 1.175 47 A CA 1.344 53.357 52.037 -0.040 0.000 0.628 47 A CB -0.511 18.467 19.000 -0.035 0.000 0.814 47 A HN 0.336 nan 8.150 nan 0.000 0.444 48 L N -1.397 119.737 121.223 -0.149 0.000 2.179 48 L HA -0.011 4.331 4.340 0.004 0.000 0.208 48 L C 2.456 179.211 176.870 -0.192 0.000 1.096 48 L CA 1.060 55.689 54.840 -0.352 0.000 0.779 48 L CB -1.064 40.617 42.059 -0.629 0.000 0.922 48 L HN 0.386 nan 8.230 nan 0.000 0.443 49 L N 0.159 121.401 121.223 0.031 0.000 2.056 49 L HA -0.075 4.267 4.340 0.004 0.000 0.207 49 L C 2.474 179.486 176.870 0.237 0.000 1.078 49 L CA 1.828 56.825 54.840 0.262 0.000 0.749 49 L CB -0.832 41.297 42.059 0.118 0.000 0.901 49 L HN 0.211 nan 8.230 nan 0.000 0.433 50 G N -1.360 107.475 108.800 0.058 0.000 2.422 50 G HA2 -0.262 3.700 3.960 0.004 0.000 0.218 50 G HA3 -0.262 3.700 3.960 0.004 0.000 0.218 50 G C 1.803 176.742 174.900 0.065 0.000 1.146 50 G CA 0.632 45.754 45.100 0.037 0.000 0.769 50 G HN 0.289 nan 8.290 nan 0.000 0.547 51 R N -1.037 119.443 120.500 -0.033 0.000 2.092 51 R HA 0.036 4.378 4.340 0.004 0.000 0.231 51 R C 2.247 178.438 176.300 -0.182 0.000 1.119 51 R CA 0.917 56.941 56.100 -0.127 0.000 0.970 51 R CB -0.282 29.792 30.300 -0.377 0.000 0.864 51 R HN 0.389 nan 8.270 nan 0.000 0.440 52 F N -1.222 118.733 119.950 0.009 0.000 2.234 52 F HA -0.083 4.446 4.527 0.004 0.000 0.296 52 F C 1.767 177.489 175.800 -0.130 0.000 1.089 52 F CA 0.814 58.780 58.000 -0.058 0.000 1.343 52 F CB -0.601 38.341 39.000 -0.098 0.000 1.040 52 F HN -0.034 nan 8.300 nan 0.000 0.498 53 Y N -0.092 120.222 120.300 0.023 0.000 2.200 53 Y HA -0.122 4.430 4.550 0.004 0.000 0.290 53 Y C 2.527 178.358 175.900 -0.114 0.000 1.137 53 Y CA 1.178 59.245 58.100 -0.056 0.000 1.163 53 Y CB -1.034 37.401 38.460 -0.042 0.000 0.988 53 Y HN 0.003 nan 8.280 nan 0.000 0.518 54 A N -0.012 122.825 122.820 0.029 0.000 1.933 54 A HA -0.172 4.150 4.320 0.004 0.000 0.218 54 A C 2.164 179.550 177.584 -0.330 0.000 1.175 54 A CA 1.663 53.615 52.037 -0.142 0.000 0.628 54 A CB -0.451 18.499 19.000 -0.084 0.000 0.814 54 A HN 0.368 nan 8.150 nan 0.000 0.444 55 E N -0.009 120.028 120.200 -0.272 0.000 2.023 55 E HA -0.215 4.137 4.350 0.004 0.000 0.196 55 E C 2.441 178.741 176.600 -0.501 0.000 1.003 55 E CA 1.354 57.501 56.400 -0.422 0.000 0.809 55 E CB -0.657 28.640 29.700 -0.671 0.000 0.755 55 E HN 0.561 nan 8.360 nan 0.000 0.449 56 A N 1.437 123.979 122.820 -0.463 0.000 1.917 56 A HA -0.205 4.117 4.320 0.004 0.000 0.219 56 A C 2.241 179.735 177.584 -0.151 0.000 1.182 56 A CA 1.359 53.244 52.037 -0.253 0.000 0.633 56 A CB -0.630 18.294 19.000 -0.128 0.000 0.819 56 A HN 0.168 nan 8.150 nan 0.000 0.448 57 L N -0.553 120.583 121.223 -0.145 0.000 2.017 57 L HA -0.113 4.229 4.340 0.004 0.000 0.208 57 L C 2.629 179.481 176.870 -0.029 0.000 1.073 57 L CA 1.652 56.445 54.840 -0.078 0.000 0.745 57 L CB -0.925 41.099 42.059 -0.059 0.000 0.894 57 L HN 0.209 nan 8.230 nan 0.000 0.432 58 V N -0.224 119.620 119.914 -0.117 0.000 2.307 58 V HA -0.276 3.846 4.120 0.004 0.000 0.245 58 V C 2.183 178.247 176.094 -0.049 0.000 1.045 58 V CA 1.881 64.124 62.300 -0.096 0.000 1.024 58 V CB -0.458 31.219 31.823 -0.244 0.000 0.651 58 V HN 0.563 nan 8.190 nan 0.000 0.449 59 D N -0.231 120.117 120.400 -0.087 0.000 2.350 59 D HA -0.139 4.503 4.640 0.004 0.000 0.216 59 D C 2.130 178.443 176.300 0.021 0.000 0.968 59 D CA 1.209 55.197 54.000 -0.021 0.000 0.894 59 D CB -0.018 40.777 40.800 -0.009 0.000 0.909 59 D HN 0.557 nan 8.370 nan 0.000 0.520 60 S N -1.013 114.696 115.700 0.015 0.000 2.387 60 S HA 0.064 4.537 4.470 0.004 0.000 0.226 60 S C 2.165 176.792 174.600 0.046 0.000 1.026 60 S CA 0.812 59.032 58.200 0.033 0.000 0.972 60 S CB -0.760 62.455 63.200 0.026 0.000 0.814 60 S HN 0.536 nan 8.310 nan 0.000 0.477 61 G N 1.163 109.996 108.800 0.055 0.000 2.148 61 G HA2 -0.244 3.718 3.960 0.004 0.000 0.254 61 G HA3 -0.244 3.718 3.960 0.004 0.000 0.254 61 G C 0.066 175.012 174.900 0.075 0.000 0.981 61 G CA 0.377 45.510 45.100 0.056 0.000 0.670 61 G HN 0.608 nan 8.290 nan 0.000 0.528 62 I N 0.322 120.961 120.570 0.115 0.000 2.720 62 I HA 0.314 4.486 4.170 0.004 0.000 0.287 62 I C 0.798 177.045 176.117 0.217 0.000 1.090 62 I CA -0.192 61.196 61.300 0.146 0.000 1.384 62 I CB 1.001 39.093 38.000 0.152 0.000 1.420 62 I HN 0.121 nan 8.210 nan 0.000 0.575 63 E N 4.759 125.056 120.200 0.162 0.000 2.175 63 E HA 0.529 4.881 4.350 0.004 0.000 0.278 63 E C -1.451 175.250 176.600 0.169 0.000 0.969 63 E CA -0.468 55.973 56.400 0.068 0.000 0.796 63 E CB 1.323 31.034 29.700 0.018 0.000 1.104 63 E HN 0.371 nan 8.360 nan 0.000 0.395 64 F N 0.621 120.576 119.950 0.008 0.000 2.693 64 F HA 0.412 4.941 4.527 0.004 0.000 0.309 64 F C -0.353 175.455 175.800 0.014 0.000 1.129 64 F CA -0.914 57.093 58.000 0.012 0.000 0.948 64 F CB 1.079 40.090 39.000 0.018 0.000 1.315 64 F HN 0.224 nan 8.300 nan 0.000 0.447 65 D N 1.581 122.046 120.400 0.109 0.000 2.417 65 D HA 0.225 4.867 4.640 0.004 0.000 0.207 65 D C -0.130 176.253 176.300 0.137 0.000 1.075 65 D CA 0.778 54.792 54.000 0.024 0.000 0.851 65 D CB 1.725 42.536 40.800 0.018 0.000 0.976 65 D HN 0.618 nan 8.370 nan 0.000 0.505 66 L N -1.230 120.193 121.223 0.332 0.000 2.794 66 L HA 0.356 4.698 4.340 0.004 0.000 0.261 66 L C -2.143 174.914 176.870 0.312 0.000 0.989 66 L CA -0.861 54.149 54.840 0.283 0.000 0.900 66 L CB 1.525 43.673 42.059 0.148 0.000 1.473 66 L HN -0.310 nan 8.230 nan 0.000 0.414 67 L N 2.730 124.108 121.223 0.258 0.000 2.312 67 L HA 0.532 4.875 4.340 0.004 0.000 0.281 67 L C -1.101 175.900 176.870 0.219 0.000 1.070 67 L CA -0.279 54.677 54.840 0.192 0.000 0.805 67 L CB 1.439 43.590 42.059 0.154 0.000 1.174 67 L HN 0.547 nan 8.230 nan 0.000 0.434 68 F N 1.945 121.921 119.950 0.043 0.000 2.553 68 F HA 0.650 5.179 4.527 0.003 0.000 0.335 68 F C 0.179 176.007 175.800 0.047 0.000 1.148 68 F CA -0.698 57.327 58.000 0.041 0.000 0.963 68 F CB 1.388 40.381 39.000 -0.010 0.000 1.217 68 F HN 0.353 nan 8.300 nan 0.000 0.441 69 G N 6.574 115.113 108.800 -0.435 0.000 2.319 69 G HA2 0.610 4.572 3.960 0.004 0.000 0.308 69 G HA3 0.610 4.572 3.960 0.004 0.000 0.308 69 G C -3.102 171.514 174.900 -0.474 0.000 1.117 69 G CA -1.571 43.352 45.100 -0.296 0.000 0.903 69 G HN 0.396 nan 8.290 nan 0.000 0.436 70 P HA 0.518 nan 4.420 nan 0.000 0.287 70 P C 1.027 178.271 177.300 -0.093 0.000 1.296 70 P CA 0.534 63.593 63.100 -0.069 0.000 0.811 70 P CB 1.391 33.170 31.700 0.133 0.000 1.211 71 A N -0.017 122.771 122.820 -0.053 0.000 5.275 71 A HA -0.325 3.997 4.320 0.004 0.000 0.375 71 A C 1.342 178.739 177.584 -0.311 0.000 1.552 71 A CA 2.709 54.681 52.037 -0.108 0.000 0.785 71 A CB -2.516 16.498 19.000 0.023 0.000 1.536 71 A HN 0.588 nan 8.150 nan 0.000 0.439 72 Y N -1.252 119.037 120.300 -0.017 0.000 2.594 72 Y HA 0.213 4.764 4.550 0.003 0.000 0.283 72 Y C 2.373 178.231 175.900 -0.070 0.000 1.140 72 Y CA 1.019 59.088 58.100 -0.052 0.000 1.261 72 Y CB -0.118 38.323 38.460 -0.033 0.000 1.358 72 Y HN 0.476 nan 8.280 nan 0.000 0.513 73 K N -0.062 120.410 120.400 0.120 0.000 2.360 73 K HA -0.080 4.242 4.320 0.004 0.000 0.201 73 K C 1.915 178.511 176.600 -0.007 0.000 1.046 73 K CA 1.107 57.428 56.287 0.058 0.000 0.945 73 K CB -0.338 32.204 32.500 0.069 0.000 0.750 73 K HN 0.389 nan 8.250 nan 0.000 0.464 74 G N 0.316 109.087 108.800 -0.048 0.000 2.777 74 G HA2 -0.044 3.918 3.960 0.004 0.000 0.211 74 G HA3 -0.044 3.918 3.960 0.004 0.000 0.211 74 G C 1.289 176.088 174.900 -0.169 0.000 1.149 74 G CA -0.080 44.964 45.100 -0.093 0.000 0.785 74 G HN 0.099 nan 8.290 nan 0.000 0.536 75 I N 1.653 122.085 120.570 -0.230 0.000 2.133 75 I HA -0.064 4.108 4.170 0.004 0.000 0.238 75 I C 0.003 175.954 176.117 -0.276 0.000 1.074 75 I CA 0.854 61.935 61.300 -0.365 0.000 1.342 75 I CB -1.132 36.485 38.000 -0.637 0.000 1.053 75 I HN 0.031 nan 8.210 nan 0.000 0.404 76 P HA -0.164 nan 4.420 nan 0.000 0.216 76 P C 1.887 179.084 177.300 -0.172 0.000 1.150 76 P CA 1.732 64.735 63.100 -0.161 0.000 0.837 76 P CB -0.134 31.509 31.700 -0.096 0.000 0.786 77 I N 0.194 120.651 120.570 -0.188 0.000 2.099 77 I HA -0.263 3.909 4.170 0.004 0.000 0.239 77 I C 2.613 178.565 176.117 -0.276 0.000 1.066 77 I CA 1.790 62.920 61.300 -0.283 0.000 1.324 77 I CB -1.223 36.578 38.000 -0.331 0.000 1.037 77 I HN -0.083 nan 8.210 nan 0.000 0.401 78 A N 0.541 123.245 122.820 -0.195 0.000 1.908 78 A HA -0.224 4.099 4.320 0.004 0.000 0.218 78 A C 2.396 179.912 177.584 -0.113 0.000 1.181 78 A CA 2.650 54.622 52.037 -0.109 0.000 0.627 78 A CB -1.233 17.755 19.000 -0.022 0.000 0.818 78 A HN 0.449 nan 8.150 nan 0.000 0.445 79 T N -1.037 113.413 114.554 -0.172 0.000 2.652 79 T HA -0.158 4.195 4.350 0.004 0.000 0.267 79 T C 2.099 176.685 174.700 -0.191 0.000 1.039 79 T CA 2.033 63.983 62.100 -0.251 0.000 1.153 79 T CB -0.621 68.087 68.868 -0.267 0.000 0.863 79 T HN 0.570 nan 8.240 nan 0.000 0.428 80 T N 0.926 115.383 114.554 -0.161 0.000 2.777 80 T HA -0.117 4.235 4.350 0.004 0.000 0.266 80 T C 2.177 176.820 174.700 -0.095 0.000 1.040 80 T CA 1.741 63.768 62.100 -0.122 0.000 1.141 80 T CB -0.756 68.049 68.868 -0.104 0.000 0.868 80 T HN 0.380 nan 8.240 nan 0.000 0.444 81 T N 1.511 115.996 114.554 -0.114 0.000 2.759 81 T HA -0.023 4.329 4.350 0.004 0.000 0.269 81 T C 2.133 176.823 174.700 -0.017 0.000 1.042 81 T CA 1.276 63.346 62.100 -0.051 0.000 1.140 81 T CB -0.509 68.319 68.868 -0.067 0.000 0.864 81 T HN 0.469 nan 8.240 nan 0.000 0.455 82 A N 0.808 123.603 122.820 -0.041 0.000 1.929 82 A HA 0.032 4.355 4.320 0.004 0.000 0.216 82 A C 2.586 180.142 177.584 -0.046 0.000 1.176 82 A CA 1.381 53.408 52.037 -0.017 0.000 0.628 82 A CB -0.884 18.093 19.000 -0.037 0.000 0.816 82 A HN 0.418 nan 8.150 nan 0.000 0.444 83 V N -0.698 119.164 119.914 -0.088 0.000 2.427 83 V HA -0.046 4.076 4.120 0.004 0.000 0.248 83 V C 2.472 178.501 176.094 -0.108 0.000 1.051 83 V CA 2.138 64.377 62.300 -0.101 0.000 1.048 83 V CB -0.859 30.894 31.823 -0.117 0.000 0.666 83 V HN 0.539 nan 8.190 nan 0.000 0.456 84 A N 0.281 123.068 122.820 -0.054 0.000 1.908 84 A HA -0.128 4.194 4.320 0.004 0.000 0.218 84 A C 2.168 179.801 177.584 0.082 0.000 1.181 84 A CA 2.169 54.210 52.037 0.006 0.000 0.627 84 A CB -0.810 18.253 19.000 0.105 0.000 0.818 84 A HN 0.527 nan 8.150 nan 0.000 0.445 85 L N -0.537 120.743 121.223 0.094 0.000 2.042 85 L HA -0.161 4.182 4.340 0.004 0.000 0.210 85 L C 2.885 179.818 176.870 0.105 0.000 1.076 85 L CA 2.125 57.050 54.840 0.143 0.000 0.749 85 L CB -1.226 40.887 42.059 0.090 0.000 0.893 85 L HN 0.430 nan 8.230 nan 0.000 0.432 86 A N -1.669 121.155 122.820 0.007 0.000 1.970 86 A HA -0.078 4.245 4.320 0.004 0.000 0.216 86 A C 2.093 179.616 177.584 -0.102 0.000 1.170 86 A CA 0.782 52.801 52.037 -0.030 0.000 0.645 86 A CB -0.235 18.742 19.000 -0.038 0.000 0.816 86 A HN 0.418 nan 8.150 nan 0.000 0.447 87 E N -0.634 119.426 120.200 -0.234 0.000 2.216 87 E HA -0.119 4.233 4.350 0.004 0.000 0.192 87 E C 1.115 177.500 176.600 -0.360 0.000 0.988 87 E CA 1.305 57.481 56.400 -0.372 0.000 0.834 87 E CB -0.133 29.162 29.700 -0.675 0.000 0.772 87 E HN 0.924 nan 8.360 nan 0.000 0.479 88 H N -2.212 116.809 119.070 -0.081 0.000 3.205 88 H HA 0.225 4.783 4.556 0.004 0.000 0.252 88 H C 1.214 176.280 175.328 -0.436 0.000 1.015 88 H CA 0.050 55.950 56.048 -0.247 0.000 1.192 88 H CB 0.572 30.143 29.762 -0.318 0.000 1.474 88 H HN 0.099 nan 8.280 nan 0.000 0.484 89 H N -0.017 119.082 119.070 0.048 0.000 2.755 89 H HA 0.088 4.647 4.556 0.004 0.000 0.273 89 H C 0.078 175.407 175.328 0.002 0.000 1.055 89 H CA 0.314 56.377 56.048 0.024 0.000 1.191 89 H CB 0.866 30.643 29.762 0.024 0.000 1.536 89 H HN 0.281 nan 8.280 nan 0.000 0.529 90 D N 1.408 121.837 120.400 0.049 0.000 2.911 90 D HA -0.159 4.483 4.640 0.004 0.000 0.227 90 D C -0.459 175.860 176.300 0.031 0.000 1.164 90 D CA 0.771 54.783 54.000 0.021 0.000 0.782 90 D CB -0.774 40.029 40.800 0.006 0.000 1.094 90 D HN 0.369 nan 8.370 nan 0.000 0.425 91 K N 0.595 121.029 120.400 0.057 0.000 2.274 91 K HA 0.438 4.760 4.320 0.004 0.000 0.262 91 K C -0.837 175.777 176.600 0.023 0.000 0.961 91 K CA -0.870 55.434 56.287 0.029 0.000 0.833 91 K CB 1.610 34.130 32.500 0.033 0.000 1.102 91 K HN -0.011 nan 8.250 nan 0.000 0.436 92 D N 3.995 124.398 120.400 0.006 0.000 2.453 92 D HA 0.364 5.006 4.640 0.004 0.000 0.238 92 D C -1.291 175.020 176.300 0.019 0.000 1.088 92 D CA -0.396 53.611 54.000 0.012 0.000 0.854 92 D CB 0.563 41.365 40.800 0.003 0.000 1.076 92 D HN 0.270 nan 8.370 nan 0.000 0.533 93 L N 3.885 125.139 121.223 0.052 0.000 2.301 93 L HA 0.666 5.009 4.340 0.004 0.000 0.264 93 L C -2.097 174.844 176.870 0.120 0.000 1.016 93 L CA -1.808 53.076 54.840 0.073 0.000 0.821 93 L CB 2.134 44.264 42.059 0.118 0.000 1.346 93 L HN 0.309 nan 8.230 nan 0.000 0.429 94 P HA 0.321 nan 4.420 nan 0.000 0.282 94 P C -1.785 175.631 177.300 0.193 0.000 1.249 94 P CA -0.224 62.957 63.100 0.135 0.000 0.806 94 P CB 0.696 32.429 31.700 0.055 0.000 0.984 95 Y N 0.659 120.982 120.300 0.040 0.000 2.659 95 Y HA 0.827 5.379 4.550 0.004 0.000 0.333 95 Y C -0.882 175.021 175.900 0.005 0.000 1.064 95 Y CA -1.911 56.217 58.100 0.048 0.000 1.141 95 Y CB 0.877 39.373 38.460 0.060 0.000 1.316 95 Y HN 0.741 nan 8.280 nan 0.000 0.509 96 C N 2.651 121.724 119.300 -0.379 0.000 3.292 96 C HA 0.776 5.239 4.460 0.004 0.000 0.368 96 C C -2.045 172.713 174.990 -0.387 0.000 1.141 96 C CA -0.951 57.762 59.018 -0.510 0.000 1.194 96 C CB -0.114 27.490 27.740 -0.227 0.000 1.533 96 C HN 1.224 nan 8.230 nan 0.000 0.532 97 F N 3.443 123.119 119.950 -0.456 0.000 2.686 97 F HA 0.760 5.289 4.527 0.003 0.000 0.311 97 F C -0.785 174.813 175.800 -0.337 0.000 1.128 97 F CA -0.783 56.839 58.000 -0.629 0.000 0.946 97 F CB 0.922 39.666 39.000 -0.428 0.000 1.336 97 F HN 0.770 nan 8.300 nan 0.000 0.457 98 N N 0.661 119.312 118.700 -0.081 0.000 2.443 98 N HA 0.415 5.157 4.740 0.004 0.000 0.293 98 N C -1.269 174.263 175.510 0.037 0.000 1.159 98 N CA -0.842 52.225 53.050 0.028 0.000 0.904 98 N CB 1.726 40.307 38.487 0.156 0.000 1.214 98 N HN 0.735 nan 8.380 nan 0.000 0.513 99 R N 0.976 121.482 120.500 0.011 0.000 2.234 99 R HA 0.131 4.474 4.340 0.004 0.000 0.324 99 R C 0.884 177.172 176.300 -0.020 0.000 1.054 99 R CA -0.418 55.676 56.100 -0.010 0.000 0.912 99 R CB 1.256 31.566 30.300 0.016 0.000 1.030 99 R HN 0.671 nan 8.270 nan 0.000 0.455 100 K N 2.206 122.555 120.400 -0.084 0.000 2.281 100 K HA -0.149 4.173 4.320 0.004 0.000 0.203 100 K C 0.652 177.274 176.600 0.037 0.000 1.046 100 K CA 1.309 57.584 56.287 -0.020 0.000 0.938 100 K CB 0.014 32.511 32.500 -0.005 0.000 0.737 100 K HN 0.755 nan 8.250 nan 0.000 0.458 101 E N 0.393 120.618 120.200 0.042 0.000 2.708 101 E HA 0.053 4.405 4.350 0.004 0.000 0.260 101 E C 0.232 176.859 176.600 0.045 0.000 0.937 101 E CA 0.792 57.224 56.400 0.053 0.000 0.953 101 E CB -0.016 29.714 29.700 0.050 0.000 0.915 101 E HN 0.400 nan 8.360 nan 0.000 0.487 102 A N 2.498 125.345 122.820 0.045 0.000 2.579 102 A HA 0.331 4.654 4.320 0.004 0.000 0.254 102 A C 0.579 178.183 177.584 0.034 0.000 0.873 102 A CA 0.163 52.223 52.037 0.038 0.000 1.106 102 A CB -0.201 18.822 19.000 0.039 0.000 1.222 102 A HN 0.638 nan 8.150 nan 0.000 0.470 103 K N 0.158 120.579 120.400 0.034 0.000 2.086 103 K HA 0.457 4.779 4.320 0.004 0.000 0.215 103 K C -0.209 176.405 176.600 0.023 0.000 1.207 103 K CA 0.893 57.198 56.287 0.030 0.000 1.206 103 K CB -1.147 31.372 32.500 0.032 0.000 1.253 103 K HN 0.611 nan 8.250 nan 0.000 0.234 104 D N -0.894 119.519 120.400 0.022 0.000 2.385 104 D HA 0.157 4.799 4.640 0.004 0.000 0.153 104 D C -0.321 175.989 176.300 0.017 0.000 0.830 104 D CA -0.433 53.578 54.000 0.017 0.000 1.097 104 D CB -1.060 39.749 40.800 0.015 0.000 4.800 104 D HN 0.728 nan 8.370 nan 0.000 0.527 105 H N -0.293 118.786 119.070 0.015 0.000 3.283 105 H HA 0.511 5.070 4.556 0.004 0.000 0.203 105 H C 1.552 176.888 175.328 0.014 0.000 0.731 105 H CA 2.369 58.426 56.048 0.014 0.000 1.361 105 H CB -0.155 29.614 29.762 0.012 0.000 1.504 105 H HN 2.251 nan 8.280 nan 0.000 0.497 106 G N -0.311 108.498 108.800 0.016 0.000 2.566 106 G HA2 0.594 4.556 3.960 0.004 0.000 0.138 106 G HA3 0.594 4.556 3.960 0.004 0.000 0.138 106 G C -0.042 174.871 174.900 0.021 0.000 1.133 106 G CA 0.643 45.753 45.100 0.016 0.000 1.037 106 G HN 1.313 nan 8.290 nan 0.000 0.491 107 E N -1.678 118.535 120.200 0.022 0.000 3.010 107 E HA 0.844 5.197 4.350 0.004 0.000 0.199 107 E C 0.989 177.608 176.600 0.031 0.000 0.698 107 E CA 0.731 57.148 56.400 0.028 0.000 1.360 107 E CB -0.062 29.654 29.700 0.028 0.000 1.860 107 E HN 1.775 nan 8.360 nan 0.000 0.376 108 G N -3.109 105.713 108.800 0.037 0.000 3.387 108 G HA2 0.580 4.542 3.960 0.004 0.000 0.194 108 G HA3 0.580 4.542 3.960 0.004 0.000 0.194 108 G C 0.953 175.881 174.900 0.047 0.000 1.417 108 G CA 0.995 46.120 45.100 0.042 0.000 0.777 108 G HN 1.810 nan 8.290 nan 0.000 0.721 109 G N -0.840 108.002 108.800 0.069 0.000 3.432 109 G HA2 0.082 4.045 3.960 0.004 0.000 0.188 109 G HA3 0.082 4.045 3.960 0.004 0.000 0.188 109 G C 0.564 175.536 174.900 0.120 0.000 2.301 109 G CA 0.727 45.892 45.100 0.109 0.000 1.337 109 G HN 1.948 nan 8.290 nan 0.000 0.406 110 S N 1.142 116.886 115.700 0.073 0.000 4.263 110 S HA 0.147 4.619 4.470 0.004 0.000 0.508 110 S C -0.015 174.581 174.600 -0.006 0.000 1.062 110 S CA 1.144 59.364 58.200 0.032 0.000 0.854 110 S CB -0.298 62.913 63.200 0.019 0.000 0.878 110 S HN 1.202 nan 8.310 nan 0.000 0.448 111 L N 2.506 123.689 121.223 -0.066 0.000 2.354 111 L HA 0.812 5.154 4.340 0.004 0.000 0.264 111 L C -0.380 176.296 176.870 -0.323 0.000 1.008 111 L CA -1.181 53.549 54.840 -0.184 0.000 0.819 111 L CB 1.915 43.862 42.059 -0.186 0.000 1.339 111 L HN 0.500 nan 8.230 nan 0.000 0.420 112 V N 0.662 120.191 119.914 -0.642 0.000 2.555 112 V HA 0.968 5.091 4.120 0.004 0.000 0.302 112 V C 0.561 176.061 176.094 -0.990 0.000 1.038 112 V CA 0.230 62.033 62.300 -0.828 0.000 0.887 112 V CB 0.844 32.070 31.823 -0.995 0.000 0.991 112 V HN 1.077 nan 8.190 nan 0.000 0.434 113 G N 3.664 112.069 108.800 -0.657 0.000 2.451 113 G HA2 -0.120 3.843 3.960 0.004 0.000 0.208 113 G HA3 -0.120 3.843 3.960 0.004 0.000 0.208 113 G C -0.019 174.601 174.900 -0.467 0.000 1.248 113 G CA -0.213 44.443 45.100 -0.740 0.000 0.989 113 G HN 0.842 nan 8.290 nan 0.000 0.559 114 S N -0.034 115.392 115.700 -0.457 0.000 2.606 114 S HA 0.554 5.027 4.470 0.004 0.000 0.257 114 S C 0.965 175.452 174.600 -0.188 0.000 1.327 114 S CA 0.462 58.523 58.200 -0.232 0.000 0.984 114 S CB 0.844 63.962 63.200 -0.137 0.000 0.941 114 S HN 1.911 nan 8.310 nan 0.000 0.576 115 A N 1.093 123.845 122.820 -0.113 0.000 2.366 115 A HA 0.405 4.727 4.320 0.004 0.000 0.272 115 A C 0.144 177.680 177.584 -0.080 0.000 1.135 115 A CA -0.511 51.471 52.037 -0.092 0.000 0.804 115 A CB -0.217 18.753 19.000 -0.050 0.000 1.064 115 A HN 0.803 nan 8.150 nan 0.000 0.499 116 L N 2.717 123.865 121.223 -0.126 0.000 2.694 116 L HA -0.022 4.320 4.340 0.004 0.000 0.287 116 L C 0.467 177.309 176.870 -0.047 0.000 1.249 116 L CA 0.786 55.548 54.840 -0.130 0.000 1.177 116 L CB -0.790 41.063 42.059 -0.343 0.000 1.435 116 L HN 0.773 nan 8.230 nan 0.000 0.440 117 Q N 2.005 121.792 119.800 -0.021 0.000 2.275 117 Q HA 0.526 4.868 4.340 0.004 0.000 0.258 117 Q C -0.109 175.896 176.000 0.009 0.000 0.960 117 Q CA 0.054 55.857 55.803 -0.001 0.000 0.801 117 Q CB 2.284 31.019 28.738 -0.004 0.000 1.302 117 Q HN 0.693 nan 8.270 nan 0.000 0.433 118 G N 2.379 111.187 108.800 0.013 0.000 2.500 118 G HA2 -0.194 3.768 3.960 0.004 0.000 0.209 118 G HA3 -0.194 3.768 3.960 0.004 0.000 0.209 118 G C -1.193 173.728 174.900 0.035 0.000 1.283 118 G CA -0.989 44.124 45.100 0.021 0.000 0.960 118 G HN 0.595 nan 8.290 nan 0.000 0.528 119 R N -0.401 120.131 120.500 0.053 0.000 2.296 119 R HA 0.463 4.805 4.340 0.004 0.000 0.323 119 R C 0.023 176.405 176.300 0.136 0.000 1.067 119 R CA -0.329 55.821 56.100 0.084 0.000 0.946 119 R CB 1.047 31.406 30.300 0.098 0.000 0.991 119 R HN 0.420 nan 8.270 nan 0.000 0.448 120 V N 4.925 124.895 119.914 0.094 0.000 2.394 120 V HA 0.233 4.355 4.120 0.004 0.000 0.282 120 V C -0.042 176.090 176.094 0.062 0.000 1.031 120 V CA -0.754 61.599 62.300 0.090 0.000 0.881 120 V CB 1.359 33.181 31.823 -0.001 0.000 0.982 120 V HN 0.652 nan 8.190 nan 0.000 0.451 121 M N 6.389 126.015 119.600 0.042 0.000 2.088 121 M HA 0.472 4.955 4.480 0.004 0.000 0.346 121 M C -0.988 175.287 176.300 -0.040 0.000 1.111 121 M CA 0.026 55.248 55.300 -0.129 0.000 1.017 121 M CB 0.819 33.056 32.600 -0.605 0.000 1.568 121 M HN 0.603 nan 8.290 nan 0.000 0.445 122 L N 5.189 126.403 121.223 -0.015 0.000 2.395 122 L HA 0.653 4.995 4.340 0.004 0.000 0.269 122 L C -1.113 175.786 176.870 0.048 0.000 1.133 122 L CA -0.562 54.317 54.840 0.066 0.000 0.812 122 L CB 1.114 43.191 42.059 0.029 0.000 1.125 122 L HN 0.577 nan 8.230 nan 0.000 0.452 123 V N 3.415 123.383 119.914 0.090 0.000 2.612 123 V HA 0.489 4.612 4.120 0.004 0.000 0.301 123 V C -1.009 175.122 176.094 0.062 0.000 1.059 123 V CA -0.575 61.764 62.300 0.065 0.000 0.886 123 V CB 1.915 33.744 31.823 0.009 0.000 1.007 123 V HN 0.743 nan 8.190 nan 0.000 0.426 124 D N 1.231 121.700 120.400 0.116 0.000 2.677 124 D HA 0.363 5.006 4.640 0.004 0.000 0.298 124 D C 0.057 176.477 176.300 0.200 0.000 1.250 124 D CA -0.170 53.893 54.000 0.105 0.000 0.888 124 D CB 2.329 43.178 40.800 0.082 0.000 1.397 124 D HN 0.594 nan 8.370 nan 0.000 0.461 125 D N -0.968 119.538 120.400 0.176 0.000 2.202 125 D HA 0.173 4.815 4.640 0.004 0.000 0.214 125 D C 0.424 176.826 176.300 0.169 0.000 0.967 125 D CA 0.648 54.806 54.000 0.262 0.000 0.871 125 D CB 0.393 41.351 40.800 0.263 0.000 1.020 125 D HN 0.085 nan 8.370 nan 0.000 0.474 126 V N -0.503 119.465 119.914 0.090 0.000 3.178 126 V HA 0.415 4.537 4.120 0.004 0.000 0.302 126 V C -1.505 174.591 176.094 0.004 0.000 1.262 126 V CA -0.962 61.343 62.300 0.008 0.000 1.030 126 V CB 2.859 34.675 31.823 -0.011 0.000 1.074 126 V HN 0.111 nan 8.190 nan 0.000 0.438 127 I N 2.466 123.023 120.570 -0.021 0.000 2.468 127 I HA 0.366 4.538 4.170 0.004 0.000 0.285 127 I C 0.852 176.962 176.117 -0.012 0.000 1.039 127 I CA -0.169 61.129 61.300 -0.004 0.000 1.074 127 I CB 2.162 40.164 38.000 0.004 0.000 1.228 127 I HN 0.861 nan 8.210 nan 0.000 0.436 128 T N 1.534 116.086 114.554 -0.002 0.000 3.071 128 T HA 0.214 4.567 4.350 0.004 0.000 0.239 128 T C 1.381 176.090 174.700 0.015 0.000 0.997 128 T CA 0.797 62.895 62.100 -0.003 0.000 1.134 128 T CB 0.366 69.234 68.868 -0.000 0.000 0.928 128 T HN 0.513 nan 8.240 nan 0.000 0.453 129 A N 0.618 123.452 122.820 0.024 0.000 2.085 129 A HA 0.661 4.983 4.320 0.004 0.000 0.208 129 A C 1.963 179.571 177.584 0.040 0.000 1.191 129 A CA 0.749 52.806 52.037 0.033 0.000 0.799 129 A CB -0.585 18.436 19.000 0.035 0.000 0.877 129 A HN 1.545 nan 8.150 nan 0.000 0.473 130 G N -0.479 108.343 108.800 0.037 0.000 2.160 130 G HA2 -0.266 3.697 3.960 0.004 0.000 0.244 130 G HA3 -0.266 3.697 3.960 0.004 0.000 0.244 130 G C 0.687 175.618 174.900 0.052 0.000 1.022 130 G CA 1.341 46.467 45.100 0.044 0.000 0.741 130 G HN 1.040 nan 8.290 nan 0.000 0.508 131 T N -2.896 111.685 114.554 0.044 0.000 3.023 131 T HA 0.519 4.871 4.350 0.004 0.000 0.249 131 T C 2.497 177.216 174.700 0.031 0.000 1.050 131 T CA 1.232 63.361 62.100 0.048 0.000 1.088 131 T CB 0.114 69.011 68.868 0.050 0.000 0.946 131 T HN 1.202 nan 8.240 nan 0.000 0.480 132 A N 2.680 125.516 122.820 0.027 0.000 2.015 132 A HA 0.121 4.443 4.320 0.004 0.000 0.219 132 A C 2.339 179.926 177.584 0.005 0.000 1.163 132 A CA 1.220 53.273 52.037 0.026 0.000 0.646 132 A CB -0.779 18.244 19.000 0.039 0.000 0.806 132 A HN 0.687 nan 8.150 nan 0.000 0.448 133 I N -2.979 117.573 120.570 -0.030 0.000 2.716 133 I HA -0.045 4.128 4.170 0.004 0.000 0.259 133 I C 1.938 177.940 176.117 -0.192 0.000 1.172 133 I CA 0.899 62.142 61.300 -0.095 0.000 1.478 133 I CB -0.949 36.968 38.000 -0.138 0.000 1.104 133 I HN 0.187 nan 8.210 nan 0.000 0.439 134 R N 1.559 121.971 120.500 -0.147 0.000 2.159 134 R HA -0.167 4.176 4.340 0.004 0.000 0.237 134 R C 2.246 178.517 176.300 -0.048 0.000 1.131 134 R CA 1.629 57.655 56.100 -0.124 0.000 0.982 134 R CB -0.354 30.015 30.300 0.114 0.000 0.868 134 R HN 0.587 nan 8.270 nan 0.000 0.453 135 E N 0.813 120.999 120.200 -0.023 0.000 2.046 135 E HA -0.114 4.238 4.350 0.004 0.000 0.190 135 E C 1.091 177.676 176.600 -0.024 0.000 0.982 135 E CA 1.416 57.817 56.400 0.002 0.000 0.800 135 E CB 0.136 29.852 29.700 0.027 0.000 0.756 135 E HN 0.239 nan 8.360 nan 0.000 0.449 136 S N 0.669 116.344 115.700 -0.043 0.000 2.603 136 S HA 0.007 4.479 4.470 0.004 0.000 0.229 136 S C 1.518 175.991 174.600 -0.212 0.000 0.972 136 S CA 0.460 58.616 58.200 -0.074 0.000 0.935 136 S CB 0.038 63.260 63.200 0.037 0.000 0.769 136 S HN 0.346 nan 8.310 nan 0.000 0.536 137 M N 0.179 119.649 119.600 -0.217 0.000 2.414 137 M HA 0.265 4.748 4.480 0.004 0.000 0.251 137 M C 1.427 177.658 176.300 -0.114 0.000 1.116 137 M CA 0.403 55.557 55.300 -0.243 0.000 1.056 137 M CB -0.471 31.891 32.600 -0.397 0.000 1.388 137 M HN 0.266 nan 8.290 nan 0.000 0.487 138 E N 1.257 121.418 120.200 -0.064 0.000 2.216 138 E HA 0.018 4.371 4.350 0.004 0.000 0.192 138 E C 2.000 178.598 176.600 -0.004 0.000 0.988 138 E CA 0.795 57.192 56.400 -0.004 0.000 0.834 138 E CB 0.307 30.018 29.700 0.017 0.000 0.772 138 E HN 0.474 nan 8.360 nan 0.000 0.479 139 I N 0.512 121.061 120.570 -0.035 0.000 2.333 139 I HA -0.185 3.988 4.170 0.004 0.000 0.246 139 I C 2.258 178.399 176.117 0.039 0.000 1.106 139 I CA 0.718 62.037 61.300 0.032 0.000 1.411 139 I CB -0.194 37.786 38.000 -0.033 0.000 1.082 139 I HN 0.087 nan 8.210 nan 0.000 0.420 140 I N 0.951 121.425 120.570 -0.161 0.000 2.113 140 I HA -0.325 3.847 4.170 0.004 0.000 0.238 140 I C 2.639 178.738 176.117 -0.029 0.000 1.070 140 I CA 1.586 62.785 61.300 -0.168 0.000 1.332 140 I CB -0.443 37.396 38.000 -0.269 0.000 1.044 140 I HN 0.214 nan 8.210 nan 0.000 0.402 141 Q N 0.580 120.364 119.800 -0.026 0.000 2.197 141 Q HA -0.246 4.097 4.340 0.004 0.000 0.207 141 Q C 2.321 178.330 176.000 0.016 0.000 0.984 141 Q CA 1.786 57.594 55.803 0.009 0.000 0.869 141 Q CB -0.421 28.333 28.738 0.027 0.000 0.906 141 Q HN 0.628 nan 8.270 nan 0.000 0.426 142 A N 1.116 123.950 122.820 0.024 0.000 1.835 142 A HA -0.196 4.127 4.320 0.004 0.000 0.215 142 A C 1.620 179.168 177.584 -0.059 0.000 1.199 142 A CA 1.337 53.353 52.037 -0.035 0.000 0.615 142 A CB -1.020 17.929 19.000 -0.086 0.000 0.838 142 A HN 0.435 nan 8.150 nan 0.000 0.444 143 H N -0.456 118.587 119.070 -0.044 0.000 2.561 143 H HA 0.000 4.559 4.556 0.004 0.000 0.289 143 H C 1.600 176.908 175.328 -0.033 0.000 1.054 143 H CA 0.739 56.763 56.048 -0.039 0.000 1.210 143 H CB -0.408 29.325 29.762 -0.048 0.000 1.353 143 H HN 0.760 nan 8.280 nan 0.000 0.601 144 G N 0.349 109.184 108.800 0.058 0.000 2.153 144 G HA2 -0.260 3.703 3.960 0.004 0.000 0.252 144 G HA3 -0.260 3.703 3.960 0.004 0.000 0.252 144 G C 0.460 175.377 174.900 0.029 0.000 0.994 144 G CA 0.333 45.451 45.100 0.029 0.000 0.698 144 G HN 0.738 nan 8.290 nan 0.000 0.521 145 A N -0.710 122.128 122.820 0.030 0.000 2.257 145 A HA 0.919 5.242 4.320 0.004 0.000 0.289 145 A C 0.736 178.320 177.584 -0.001 0.000 1.095 145 A CA 0.880 52.921 52.037 0.006 0.000 0.836 145 A CB 0.899 19.887 19.000 -0.021 0.000 1.111 145 A HN 1.772 nan 8.150 nan 0.000 0.497 146 T N -0.310 114.245 114.554 0.002 0.000 2.940 146 T HA 0.525 4.878 4.350 0.004 0.000 0.288 146 T C -0.540 174.161 174.700 0.001 0.000 1.033 146 T CA -0.739 61.365 62.100 0.007 0.000 1.033 146 T CB 0.643 69.522 68.868 0.019 0.000 1.079 146 T HN 0.399 nan 8.240 nan 0.000 0.496 147 L N 3.467 124.693 121.223 0.005 0.000 2.281 147 L HA 0.481 4.823 4.340 0.004 0.000 0.285 147 L C 1.264 178.150 176.870 0.027 0.000 1.074 147 L CA -0.016 54.823 54.840 -0.001 0.000 0.817 147 L CB 0.572 42.631 42.059 -0.000 0.000 1.168 147 L HN 1.089 nan 8.230 nan 0.000 0.434 148 A N 4.298 127.141 122.820 0.040 0.000 1.843 148 A HA 0.490 4.812 4.320 0.004 0.000 0.213 148 A C 0.885 178.489 177.584 0.033 0.000 1.239 148 A CA 0.997 53.073 52.037 0.065 0.000 0.606 148 A CB -0.248 18.838 19.000 0.143 0.000 0.903 148 A HN 0.751 nan 8.150 nan 0.000 0.455 149 G N -2.621 106.176 108.800 -0.005 0.000 2.682 149 G HA2 0.505 4.468 3.960 0.004 0.000 0.303 149 G HA3 0.505 4.468 3.960 0.004 0.000 0.303 149 G C -1.582 173.294 174.900 -0.040 0.000 1.341 149 G CA 0.139 45.229 45.100 -0.017 0.000 0.784 149 G HN 0.649 nan 8.290 nan 0.000 0.497 150 V N -0.047 119.849 119.914 -0.031 0.000 2.555 150 V HA 0.730 4.852 4.120 0.004 0.000 0.302 150 V C -0.781 175.295 176.094 -0.030 0.000 1.038 150 V CA -0.820 61.464 62.300 -0.026 0.000 0.887 150 V CB 1.478 33.292 31.823 -0.016 0.000 0.991 150 V HN 0.750 nan 8.190 nan 0.000 0.434 151 L N 6.544 127.759 121.223 -0.014 0.000 2.349 151 L HA 0.747 5.089 4.340 0.004 0.000 0.278 151 L C -0.436 176.475 176.870 0.068 0.000 0.996 151 L CA -0.020 54.814 54.840 -0.009 0.000 0.825 151 L CB 1.158 43.208 42.059 -0.015 0.000 1.243 151 L HN 0.734 nan 8.230 nan 0.000 0.412 152 I N 0.440 121.004 120.570 -0.010 0.000 3.237 152 I HA 0.613 4.785 4.170 0.004 0.000 0.308 152 I C 0.199 176.195 176.117 -0.200 0.000 1.093 152 I CA -0.740 60.565 61.300 0.009 0.000 1.001 152 I CB 1.726 39.719 38.000 -0.013 0.000 1.245 152 I HN 0.522 nan 8.210 nan 0.000 0.485 153 S N 0.910 116.526 115.700 -0.141 0.000 2.341 153 S HA 0.281 4.754 4.470 0.004 0.000 0.216 153 S C 0.513 174.959 174.600 -0.258 0.000 1.034 153 S CA 0.507 58.571 58.200 -0.228 0.000 0.964 153 S CB 0.062 63.310 63.200 0.080 0.000 0.882 153 S HN 0.499 nan 8.310 nan 0.000 0.469 154 L N 2.141 123.159 121.223 -0.342 0.000 2.362 154 L HA 0.454 4.797 4.340 0.004 0.000 0.275 154 L C -1.779 174.965 176.870 -0.210 0.000 0.998 154 L CA -0.562 54.065 54.840 -0.355 0.000 0.820 154 L CB 1.910 43.544 42.059 -0.709 0.000 1.270 154 L HN 0.071 nan 8.230 nan 0.000 0.415 155 D N 4.078 124.402 120.400 -0.126 0.000 2.412 155 D HA 0.230 4.873 4.640 0.004 0.000 0.224 155 D C 0.910 177.197 176.300 -0.021 0.000 1.093 155 D CA -0.226 53.737 54.000 -0.061 0.000 0.850 155 D CB 1.211 41.988 40.800 -0.037 0.000 1.046 155 D HN 0.466 nan 8.370 nan 0.000 0.507 156 R N 2.107 122.610 120.500 0.004 0.000 2.189 156 R HA -0.049 4.293 4.340 0.004 0.000 0.218 156 R C 0.302 176.683 176.300 0.134 0.000 1.074 156 R CA 0.327 56.482 56.100 0.092 0.000 0.991 156 R CB -0.057 30.285 30.300 0.070 0.000 0.883 156 R HN 0.581 nan 8.270 nan 0.000 0.457 157 Q N 1.076 120.927 119.800 0.085 0.000 2.443 157 Q HA -0.219 4.124 4.340 0.004 0.000 0.337 157 Q C -1.142 174.936 176.000 0.129 0.000 1.401 157 Q CA 1.042 56.898 55.803 0.089 0.000 0.943 157 Q CB -1.912 26.869 28.738 0.073 0.000 1.177 157 Q HN 0.558 nan 8.270 nan 0.000 0.394 158 E N -0.028 120.252 120.200 0.132 0.000 2.336 158 E HA 0.668 5.020 4.350 0.004 0.000 0.267 158 E C -0.592 176.077 176.600 0.115 0.000 0.906 158 E CA -1.528 54.966 56.400 0.156 0.000 0.781 158 E CB 1.350 31.173 29.700 0.206 0.000 1.261 158 E HN 0.320 nan 8.360 nan 0.000 0.436 159 R N 0.703 121.280 120.500 0.129 0.000 2.784 159 R HA 0.369 4.712 4.340 0.004 0.000 0.266 159 R C 0.662 177.013 176.300 0.086 0.000 1.044 159 R CA 0.007 56.168 56.100 0.101 0.000 1.151 159 R CB 0.041 30.400 30.300 0.098 0.000 1.037 159 R HN 0.687 nan 8.270 nan 0.000 0.478 160 G N 0.242 109.081 108.800 0.066 0.000 2.975 160 G HA2 0.039 4.002 3.960 0.004 0.000 0.159 160 G HA3 0.039 4.002 3.960 0.004 0.000 0.159 160 G C 0.463 175.396 174.900 0.056 0.000 1.525 160 G CA -0.406 44.726 45.100 0.053 0.000 1.075 160 G HN 0.357 nan 8.290 nan 0.000 0.574 161 R N 0.050 120.577 120.500 0.046 0.000 2.153 161 R HA 0.112 4.455 4.340 0.004 0.000 0.218 161 R C 1.622 177.947 176.300 0.042 0.000 1.072 161 R CA 0.729 56.856 56.100 0.044 0.000 0.990 161 R CB -0.736 29.585 30.300 0.036 0.000 0.889 161 R HN 0.430 nan 8.270 nan 0.000 0.452 162 G N -0.481 108.341 108.800 0.038 0.000 2.773 162 G HA2 0.112 4.075 3.960 0.004 0.000 0.186 162 G HA3 0.112 4.075 3.960 0.004 0.000 0.186 162 G C 0.153 175.074 174.900 0.036 0.000 1.411 162 G CA -0.219 44.900 45.100 0.032 0.000 1.054 162 G HN 0.034 nan 8.290 nan 0.000 0.579 163 E N -1.118 119.100 120.200 0.029 0.000 2.460 163 E HA 0.180 4.532 4.350 0.004 0.000 0.200 163 E C 0.963 177.583 176.600 0.033 0.000 1.011 163 E CA -0.246 56.171 56.400 0.028 0.000 0.912 163 E CB 0.213 29.924 29.700 0.018 0.000 0.953 163 E HN 0.483 nan 8.360 nan 0.000 0.494 164 I N -1.716 118.874 120.570 0.033 0.000 2.793 164 I HA 0.477 4.649 4.170 0.004 0.000 0.313 164 I C 0.364 176.507 176.117 0.043 0.000 0.998 164 I CA -1.145 60.176 61.300 0.035 0.000 1.140 164 I CB 1.642 39.659 38.000 0.029 0.000 1.327 164 I HN -0.164 nan 8.210 nan 0.000 0.491 165 S N 3.192 118.919 115.700 0.045 0.000 2.617 165 S HA 0.537 5.009 4.470 0.004 0.000 0.269 165 S C 1.232 175.859 174.600 0.044 0.000 1.292 165 S CA -0.214 58.015 58.200 0.048 0.000 1.010 165 S CB 1.457 64.686 63.200 0.050 0.000 0.944 165 S HN 1.048 nan 8.310 nan 0.000 0.536 166 A N 1.728 124.574 122.820 0.043 0.000 1.948 166 A HA -0.087 4.235 4.320 0.004 0.000 0.220 166 A C 1.968 179.581 177.584 0.049 0.000 1.177 166 A CA 1.681 53.745 52.037 0.044 0.000 0.636 166 A CB -1.087 17.936 19.000 0.038 0.000 0.815 166 A HN 0.846 nan 8.150 nan 0.000 0.449 167 I N -0.375 120.219 120.570 0.040 0.000 2.179 167 I HA -0.306 3.866 4.170 0.004 0.000 0.242 167 I C 2.673 178.818 176.117 0.047 0.000 1.088 167 I CA 1.785 63.108 61.300 0.039 0.000 1.357 167 I CB -0.309 37.705 38.000 0.023 0.000 1.051 167 I HN 0.405 nan 8.210 nan 0.000 0.409 168 Q N 0.117 119.942 119.800 0.041 0.000 2.226 168 Q HA -0.229 4.113 4.340 0.004 0.000 0.204 168 Q C 1.927 177.953 176.000 0.043 0.000 0.975 168 Q CA 1.467 57.293 55.803 0.039 0.000 0.866 168 Q CB -0.173 28.584 28.738 0.032 0.000 0.915 168 Q HN 0.618 nan 8.270 nan 0.000 0.440 169 E N -0.061 120.170 120.200 0.051 0.000 2.158 169 E HA -0.100 4.253 4.350 0.004 0.000 0.191 169 E C 1.994 178.643 176.600 0.082 0.000 0.982 169 E CA 0.878 57.308 56.400 0.050 0.000 0.823 169 E CB -0.069 29.661 29.700 0.050 0.000 0.766 169 E HN 0.083 nan 8.360 nan 0.000 0.468 170 V N 1.740 121.733 119.914 0.132 0.000 2.379 170 V HA -0.215 3.907 4.120 0.004 0.000 0.245 170 V C 1.998 178.241 176.094 0.248 0.000 1.044 170 V CA 1.801 64.258 62.300 0.263 0.000 1.036 170 V CB -0.142 31.784 31.823 0.171 0.000 0.664 170 V HN 0.213 nan 8.190 nan 0.000 0.453 171 E N -0.542 119.735 120.200 0.129 0.000 2.150 171 E HA -0.198 4.154 4.350 0.004 0.000 0.193 171 E C 2.360 179.000 176.600 0.067 0.000 0.985 171 E CA 0.787 57.244 56.400 0.095 0.000 0.814 171 E CB -0.094 29.641 29.700 0.058 0.000 0.752 171 E HN 0.347 nan 8.360 nan 0.000 0.466 172 R N 1.013 121.539 120.500 0.042 0.000 2.140 172 R HA -0.071 4.272 4.340 0.004 0.000 0.213 172 R C 0.756 177.017 176.300 -0.065 0.000 1.059 172 R CA 1.088 57.187 56.100 -0.002 0.000 1.000 172 R CB 0.165 30.464 30.300 -0.001 0.000 0.910 172 R HN 0.055 nan 8.270 nan 0.000 0.455 173 D N -0.522 119.801 120.400 -0.129 0.000 2.333 173 D HA -0.031 4.611 4.640 0.004 0.000 0.208 173 D C 0.752 176.670 176.300 -0.637 0.000 0.984 173 D CA 0.718 54.497 54.000 -0.368 0.000 0.873 173 D CB 0.169 40.701 40.800 -0.446 0.000 0.935 173 D HN 0.252 nan 8.370 nan 0.000 0.521 174 Y N -0.010 120.291 120.300 0.001 0.000 2.462 174 Y HA 0.285 4.837 4.550 0.003 0.000 0.253 174 Y C 1.504 177.404 175.900 -0.001 0.000 1.095 174 Y CA -0.058 58.041 58.100 -0.002 0.000 1.283 174 Y CB 0.395 38.853 38.460 -0.003 0.000 1.138 174 Y HN -0.102 nan 8.280 nan 0.000 0.522 175 G N 1.471 110.318 108.800 0.078 0.000 2.372 175 G HA2 -0.238 3.724 3.960 0.004 0.000 0.297 175 G HA3 -0.238 3.724 3.960 0.004 0.000 0.297 175 G C 0.081 175.026 174.900 0.074 0.000 1.005 175 G CA 0.336 45.468 45.100 0.053 0.000 1.173 175 G HN 0.604 nan 8.290 nan 0.000 0.511 176 C N -1.544 117.808 119.300 0.086 0.000 3.336 176 C HA 1.011 5.473 4.460 0.004 0.000 0.352 176 C C -0.317 174.705 174.990 0.054 0.000 1.567 176 C CA -1.266 57.794 59.018 0.069 0.000 1.328 176 C CB 1.820 29.603 27.740 0.071 0.000 1.922 176 C HN 1.055 nan 8.230 nan 0.000 0.439 177 K N 0.339 120.762 120.400 0.038 0.000 2.259 177 K HA 0.779 5.101 4.320 0.004 0.000 0.252 177 K C -1.600 175.010 176.600 0.016 0.000 0.936 177 K CA -0.395 55.909 56.287 0.028 0.000 0.810 177 K CB 1.823 34.338 32.500 0.025 0.000 1.143 177 K HN 0.746 nan 8.250 nan 0.000 0.427 178 V N 5.596 125.517 119.914 0.012 0.000 2.357 178 V HA 0.441 4.563 4.120 0.004 0.000 0.284 178 V C -0.269 175.818 176.094 -0.013 0.000 1.018 178 V CA -0.730 61.569 62.300 -0.001 0.000 0.841 178 V CB 0.895 32.721 31.823 0.005 0.000 0.991 178 V HN 0.700 nan 8.190 nan 0.000 0.437 179 I N 4.327 124.879 120.570 -0.029 0.000 2.566 179 I HA 0.678 4.850 4.170 0.004 0.000 0.303 179 I C 0.432 176.506 176.117 -0.072 0.000 0.983 179 I CA 0.414 61.690 61.300 -0.041 0.000 1.235 179 I CB 2.077 40.047 38.000 -0.050 0.000 1.386 179 I HN 0.799 nan 8.210 nan 0.000 0.494 180 S N 3.787 119.437 115.700 -0.083 0.000 2.607 180 S HA 0.585 5.057 4.470 0.004 0.000 0.273 180 S C 0.423 174.930 174.600 -0.155 0.000 1.148 180 S CA -0.790 57.326 58.200 -0.140 0.000 0.833 180 S CB 1.125 64.251 63.200 -0.124 0.000 1.130 180 S HN 0.487 nan 8.310 nan 0.000 0.470 181 I N 0.717 121.128 120.570 -0.265 0.000 2.333 181 I HA 0.166 4.338 4.170 0.004 0.000 0.246 181 I C 0.648 176.675 176.117 -0.151 0.000 1.106 181 I CA 0.965 62.111 61.300 -0.256 0.000 1.411 181 I CB -0.118 37.489 38.000 -0.655 0.000 1.082 181 I HN 0.696 nan 8.210 nan 0.000 0.420 182 I N -2.087 118.415 120.570 -0.113 0.000 2.802 182 I HA 0.503 4.675 4.170 0.004 0.000 0.298 182 I C -0.378 175.697 176.117 -0.071 0.000 1.176 182 I CA -0.634 60.635 61.300 -0.052 0.000 1.025 182 I CB 2.286 40.315 38.000 0.049 0.000 1.243 182 I HN -0.126 nan 8.210 nan 0.000 0.424 183 T N 1.452 115.975 114.554 -0.051 0.000 2.938 183 T HA 0.395 4.748 4.350 0.004 0.000 0.285 183 T C 0.969 175.649 174.700 -0.033 0.000 1.028 183 T CA -0.907 61.169 62.100 -0.040 0.000 1.005 183 T CB 1.825 70.681 68.868 -0.020 0.000 1.157 183 T HN 0.793 nan 8.240 nan 0.000 0.550 184 L N 0.355 121.572 121.223 -0.010 0.000 2.081 184 L HA -0.122 4.221 4.340 0.004 0.000 0.212 184 L C 2.756 179.614 176.870 -0.019 0.000 1.080 184 L CA 1.743 56.573 54.840 -0.018 0.000 0.754 184 L CB -0.444 41.651 42.059 0.059 0.000 0.893 184 L HN 0.829 nan 8.230 nan 0.000 0.433 185 K N -0.292 120.109 120.400 0.002 0.000 2.057 185 K HA -0.199 4.123 4.320 0.004 0.000 0.207 185 K C 1.633 178.238 176.600 0.008 0.000 1.049 185 K CA 1.747 58.040 56.287 0.009 0.000 0.931 185 K CB -0.028 32.479 32.500 0.012 0.000 0.714 185 K HN 0.428 nan 8.250 nan 0.000 0.440 186 D N 0.993 121.393 120.400 -0.000 0.000 2.144 186 D HA -0.167 4.475 4.640 0.004 0.000 0.200 186 D C 1.910 178.231 176.300 0.035 0.000 0.978 186 D CA 0.520 54.527 54.000 0.012 0.000 0.833 186 D CB -0.133 40.660 40.800 -0.013 0.000 0.961 186 D HN 0.078 nan 8.370 nan 0.000 0.470 187 L N 1.335 122.554 121.223 -0.006 0.000 1.990 187 L HA -0.166 4.176 4.340 0.004 0.000 0.213 187 L C 2.318 179.221 176.870 0.056 0.000 1.072 187 L CA 1.338 56.172 54.840 -0.009 0.000 0.755 187 L CB -1.030 40.959 42.059 -0.116 0.000 0.889 187 L HN 0.012 nan 8.230 nan 0.000 0.432 188 I N -0.751 119.829 120.570 0.017 0.000 2.142 188 I HA -0.327 3.845 4.170 0.004 0.000 0.240 188 I C 2.549 178.694 176.117 0.046 0.000 1.078 188 I CA 1.366 62.679 61.300 0.022 0.000 1.343 188 I CB -0.510 37.495 38.000 0.009 0.000 1.046 188 I HN 0.316 nan 8.210 nan 0.000 0.405 189 A N -0.206 122.644 122.820 0.049 0.000 1.997 189 A HA -0.325 3.998 4.320 0.004 0.000 0.221 189 A C 2.253 179.872 177.584 0.059 0.000 1.172 189 A CA 2.140 54.203 52.037 0.043 0.000 0.645 189 A CB -1.073 17.954 19.000 0.045 0.000 0.813 189 A HN 0.628 nan 8.150 nan 0.000 0.454 190 Y N -0.371 119.915 120.300 -0.022 0.000 2.269 190 Y HA 0.115 4.667 4.550 0.004 0.000 0.294 190 Y C 1.838 177.725 175.900 -0.021 0.000 1.120 190 Y CA 1.325 59.417 58.100 -0.014 0.000 1.159 190 Y CB -0.113 38.346 38.460 -0.003 0.000 1.024 190 Y HN 0.168 nan 8.280 nan 0.000 0.532 191 L N 0.243 121.571 121.223 0.176 0.000 2.362 191 L HA -0.139 4.203 4.340 0.004 0.000 0.219 191 L C 1.936 178.768 176.870 -0.064 0.000 1.134 191 L CA 1.159 56.032 54.840 0.054 0.000 0.807 191 L CB -0.320 41.746 42.059 0.011 0.000 0.927 191 L HN 0.291 nan 8.230 nan 0.000 0.447 192 E N -0.082 120.081 120.200 -0.062 0.000 2.274 192 E HA -0.177 4.176 4.350 0.004 0.000 0.194 192 E C 1.653 178.189 176.600 -0.106 0.000 0.996 192 E CA 0.611 56.970 56.400 -0.068 0.000 0.840 192 E CB 0.201 29.876 29.700 -0.042 0.000 0.772 192 E HN 0.480 nan 8.360 nan 0.000 0.491 193 E N 0.113 120.205 120.200 -0.181 0.000 2.442 193 E HA 0.012 4.364 4.350 0.004 0.000 0.195 193 E C -0.082 176.402 176.600 -0.193 0.000 1.030 193 E CA 0.297 56.580 56.400 -0.195 0.000 0.869 193 E CB 0.467 29.997 29.700 -0.283 0.000 0.857 193 E HN -0.085 nan 8.360 nan 0.000 0.505 194 K N 1.610 121.890 120.400 -0.200 0.000 2.356 194 K HA 0.148 4.470 4.320 0.004 0.000 0.243 194 K C -2.142 174.410 176.600 -0.081 0.000 1.072 194 K CA -1.626 54.575 56.287 -0.143 0.000 1.014 194 K CB 1.287 33.697 32.500 -0.151 0.000 1.523 194 K HN -0.062 nan 8.250 nan 0.000 0.455 195 P HA -0.236 nan 4.420 nan 0.000 0.218 195 P C 0.480 177.753 177.300 -0.046 0.000 1.154 195 P CA 1.575 64.644 63.100 -0.052 0.000 0.872 195 P CB 0.101 31.776 31.700 -0.042 0.000 0.790 196 D N -1.943 118.436 120.400 -0.035 0.000 2.538 196 D HA 0.055 4.697 4.640 0.004 0.000 0.234 196 D C 0.944 177.223 176.300 -0.035 0.000 1.191 196 D CA -0.051 53.929 54.000 -0.032 0.000 0.828 196 D CB -0.660 40.130 40.800 -0.016 0.000 0.981 196 D HN 0.233 nan 8.370 nan 0.000 0.490 197 M N -0.272 119.300 119.600 -0.047 0.000 2.414 197 M HA 0.288 4.770 4.480 0.004 0.000 0.357 197 M C 1.520 177.754 176.300 -0.110 0.000 1.059 197 M CA -0.258 55.011 55.300 -0.052 0.000 0.959 197 M CB 1.152 33.758 32.600 0.010 0.000 1.522 197 M HN 0.108 nan 8.290 nan 0.000 0.551 198 A N 0.594 123.352 122.820 -0.103 0.000 2.076 198 A HA -0.188 4.135 4.320 0.004 0.000 0.220 198 A C 1.899 179.410 177.584 -0.121 0.000 1.160 198 A CA 1.772 53.752 52.037 -0.095 0.000 0.653 198 A CB -0.425 18.532 19.000 -0.071 0.000 0.801 198 A HN 0.599 nan 8.150 nan 0.000 0.455 199 E N -1.429 118.647 120.200 -0.207 0.000 2.158 199 E HA -0.165 4.187 4.350 0.004 0.000 0.191 199 E C 1.668 178.120 176.600 -0.247 0.000 0.982 199 E CA 0.658 56.908 56.400 -0.249 0.000 0.823 199 E CB -0.065 29.430 29.700 -0.341 0.000 0.766 199 E HN 0.758 nan 8.360 nan 0.000 0.468 200 H N 0.013 118.989 119.070 -0.157 0.000 2.384 200 H HA -0.074 4.484 4.556 0.004 0.000 0.300 200 H C 2.146 177.323 175.328 -0.251 0.000 1.057 200 H CA 0.738 56.614 56.048 -0.288 0.000 1.370 200 H CB -0.376 28.972 29.762 -0.689 0.000 1.417 200 H HN 0.170 nan 8.280 nan 0.000 0.527 201 L N 1.345 122.506 121.223 -0.102 0.000 1.978 201 L HA -0.228 4.114 4.340 0.004 0.000 0.218 201 L C 2.489 179.349 176.870 -0.016 0.000 1.075 201 L CA 2.271 57.069 54.840 -0.070 0.000 0.767 201 L CB -1.202 40.819 42.059 -0.063 0.000 0.890 201 L HN 0.214 nan 8.230 nan 0.000 0.434 202 A N -0.670 122.142 122.820 -0.013 0.000 1.873 202 A HA -0.202 4.120 4.320 0.004 0.000 0.218 202 A C 2.447 180.068 177.584 0.062 0.000 1.193 202 A CA 2.805 54.852 52.037 0.016 0.000 0.629 202 A CB -1.432 17.568 19.000 0.000 0.000 0.826 202 A HN 0.684 nan 8.150 nan 0.000 0.447 203 A N -0.876 121.993 122.820 0.081 0.000 1.877 203 A HA -0.014 4.308 4.320 0.004 0.000 0.216 203 A C 2.385 180.084 177.584 0.191 0.000 1.186 203 A CA 1.931 54.058 52.037 0.150 0.000 0.620 203 A CB -1.201 17.912 19.000 0.189 0.000 0.822 203 A HN 1.057 nan 8.150 nan 0.000 0.443 204 V N -0.225 119.783 119.914 0.157 0.000 2.490 204 V HA -0.222 3.900 4.120 0.004 0.000 0.250 204 V C 2.464 178.662 176.094 0.173 0.000 1.061 204 V CA 2.740 65.137 62.300 0.160 0.000 1.064 204 V CB -0.690 31.146 31.823 0.021 0.000 0.670 204 V HN 0.628 nan 8.190 nan 0.000 0.461 205 R N 0.207 120.774 120.500 0.112 0.000 2.073 205 R HA -0.034 4.308 4.340 0.004 0.000 0.234 205 R C 2.331 178.712 176.300 0.135 0.000 1.134 205 R CA 1.921 58.081 56.100 0.101 0.000 0.952 205 R CB -0.806 29.528 30.300 0.058 0.000 0.850 205 R HN 0.606 nan 8.270 nan 0.000 0.433 206 A N -0.558 122.352 122.820 0.151 0.000 1.877 206 A HA -0.219 4.103 4.320 0.004 0.000 0.216 206 A C 2.086 179.810 177.584 0.234 0.000 1.186 206 A CA 1.502 53.632 52.037 0.155 0.000 0.620 206 A CB -1.022 18.064 19.000 0.143 0.000 0.822 206 A HN 0.572 nan 8.150 nan 0.000 0.443 207 Y N 0.295 120.711 120.300 0.193 0.000 2.114 207 Y HA -0.271 4.281 4.550 0.004 0.000 0.282 207 Y C 2.611 178.681 175.900 0.282 0.000 1.165 207 Y CA 2.398 60.677 58.100 0.299 0.000 1.148 207 Y CB -0.213 38.445 38.460 0.330 0.000 0.972 207 Y HN 0.286 nan 8.280 nan 0.000 0.504 208 R N 0.554 121.291 120.500 0.395 0.000 2.127 208 R HA -0.222 4.121 4.340 0.004 0.000 0.238 208 R C 2.029 178.403 176.300 0.123 0.000 1.134 208 R CA 1.953 58.206 56.100 0.255 0.000 0.975 208 R CB -0.274 30.142 30.300 0.194 0.000 0.865 208 R HN 0.532 nan 8.270 nan 0.000 0.447 209 E N 0.174 120.428 120.200 0.091 0.000 2.006 209 E HA -0.237 4.115 4.350 0.004 0.000 0.192 209 E C 1.867 178.414 176.600 -0.089 0.000 0.993 209 E CA 1.629 58.035 56.400 0.010 0.000 0.808 209 E CB -0.049 29.658 29.700 0.012 0.000 0.764 209 E HN 0.424 nan 8.360 nan 0.000 0.449 210 E N -0.834 119.270 120.200 -0.160 0.000 2.153 210 E HA -0.183 4.170 4.350 0.004 0.000 0.194 210 E C 1.028 177.156 176.600 -0.786 0.000 0.988 210 E CA 1.280 57.387 56.400 -0.488 0.000 0.811 210 E CB 0.066 29.404 29.700 -0.605 0.000 0.746 210 E HN 0.252 nan 8.360 nan 0.000 0.466 211 F N -0.578 119.251 119.950 -0.201 0.000 2.831 211 F HA 0.353 4.882 4.527 0.004 0.000 0.334 211 F C 1.182 176.933 175.800 -0.081 0.000 1.071 211 F CA -0.120 57.760 58.000 -0.202 0.000 1.172 211 F CB 0.404 39.157 39.000 -0.413 0.000 1.054 211 F HN -0.025 nan 8.300 nan 0.000 0.572 212 G N 1.424 110.300 108.800 0.127 0.000 2.554 212 G HA2 0.348 4.311 3.960 0.004 0.000 0.238 212 G HA3 0.348 4.311 3.960 0.004 0.000 0.238 212 G C 0.054 175.006 174.900 0.087 0.000 1.259 212 G CA -0.130 45.052 45.100 0.136 0.000 0.843 212 G HN -0.055 nan 8.290 nan 0.000 0.582 213 V N 0.000 119.967 119.914 0.088 0.000 2.409 213 V HA 0.000 4.122 4.120 0.004 0.000 0.244 213 V CA 0.000 62.336 62.300 0.061 0.000 1.235 213 V CB 0.000 31.859 31.823 0.061 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556