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 3eko_1_A DATA FIRST_RESID 10 DATA SEQUENCE QPMEEEEVET FAFQAEIAQL MSLIINTFYS NKEIFLRELI SNSSDALDKI DATA SEQUENCE RYESLTDPSK LDSGKELHIN LIPNKQDRTL TIVDTGIGMT KADLINNLGT DATA SEQUENCE IAKSGTKAFM EALQAGADIS MIGQFGVGFY SAYLVAEKVT VITKHNDDEQ DATA SEQUENCE YAWESSAGGS FTVRTDTGEP MGRGTKVILH LKEDQTEYLE ERRIKEIVKK DATA SEQUENCE HSQFIGYPIT LFVEKEL 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.001 176.000 0.002 0.000 1.003 10 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 10 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 11 P HA 0.175 nan 4.420 nan 0.000 0.271 11 P C 0.261 177.563 177.300 0.003 0.000 1.216 11 P CA 0.033 63.135 63.100 0.002 0.000 0.776 11 P CB 0.715 32.416 31.700 0.002 0.000 0.881 12 M N 0.180 119.782 119.600 0.004 0.000 2.082 12 M HA -0.153 4.328 4.480 0.001 0.000 0.258 12 M C 0.932 177.234 176.300 0.004 0.000 1.069 12 M CA 1.803 57.105 55.300 0.004 0.000 1.102 12 M CB -0.345 32.258 32.600 0.005 0.000 1.336 12 M HN 0.600 nan 8.290 nan 0.000 0.404 13 E N -0.603 119.600 120.200 0.005 0.000 2.392 13 E HA 0.514 4.864 4.350 0.001 0.000 0.279 13 E C -1.164 175.440 176.600 0.007 0.000 0.964 13 E CA -0.919 55.484 56.400 0.006 0.000 0.777 13 E CB 2.052 31.756 29.700 0.007 0.000 1.249 13 E HN 0.141 nan 8.360 nan 0.000 0.449 14 E N 1.331 121.535 120.200 0.007 0.000 2.292 14 E HA 0.334 4.685 4.350 0.001 0.000 0.272 14 E C -1.677 174.930 176.600 0.011 0.000 0.881 14 E CA -0.549 55.855 56.400 0.008 0.000 0.754 14 E CB 1.881 31.584 29.700 0.005 0.000 1.201 14 E HN 0.603 nan 8.360 nan 0.000 0.425 15 E N 2.501 122.710 120.200 0.014 0.000 2.372 15 E HA 0.326 4.677 4.350 0.001 0.000 0.279 15 E C -1.254 175.359 176.600 0.022 0.000 0.946 15 E CA -1.008 55.405 56.400 0.022 0.000 0.769 15 E CB 1.481 31.199 29.700 0.030 0.000 1.230 15 E HN 0.267 nan 8.360 nan 0.000 0.442 16 E N 1.250 121.467 120.200 0.029 0.000 2.338 16 E HA 0.317 4.668 4.350 0.001 0.000 0.272 16 E C -1.306 175.312 176.600 0.030 0.000 1.029 16 E CA -0.434 55.979 56.400 0.021 0.000 0.872 16 E CB 1.426 31.140 29.700 0.023 0.000 1.015 16 E HN 0.387 nan 8.360 nan 0.000 0.417 17 V N 4.655 124.572 119.914 0.004 0.000 2.448 17 V HA 0.333 4.454 4.120 0.001 0.000 0.295 17 V C -0.497 175.568 176.094 -0.049 0.000 1.025 17 V CA -0.772 61.529 62.300 0.001 0.000 0.859 17 V CB 1.676 33.493 31.823 -0.010 0.000 0.988 17 V HN 0.699 nan 8.190 nan 0.000 0.431 18 E N 2.004 122.176 120.200 -0.046 0.000 2.179 18 E HA 0.593 4.944 4.350 0.001 0.000 0.275 18 E C -0.699 175.737 176.600 -0.272 0.000 0.945 18 E CA -0.470 55.818 56.400 -0.186 0.000 0.792 18 E CB 1.806 31.427 29.700 -0.131 0.000 1.125 18 E HN 0.641 nan 8.360 nan 0.000 0.397 19 T N 2.882 117.161 114.554 -0.458 0.000 2.779 19 T HA 0.477 4.828 4.350 0.001 0.000 0.280 19 T C -0.956 173.286 174.700 -0.762 0.000 0.987 19 T CA -0.517 61.299 62.100 -0.474 0.000 0.966 19 T CB 0.217 68.894 68.868 -0.318 0.000 0.933 19 T HN 0.208 nan 8.240 nan 0.000 0.442 20 F N 1.503 120.987 119.950 -0.777 0.000 2.522 20 F HA 0.673 5.200 4.527 0.001 0.000 0.324 20 F C 0.572 175.935 175.800 -0.729 0.000 1.077 20 F CA -1.172 56.342 58.000 -0.811 0.000 0.944 20 F CB 1.322 39.603 39.000 -1.198 0.000 1.175 20 F HN 0.597 nan 8.300 nan 0.000 0.468 21 A N 2.652 125.360 122.820 -0.187 0.000 2.363 21 A HA 0.532 4.853 4.320 0.001 0.000 0.270 21 A C -0.773 176.843 177.584 0.052 0.000 1.121 21 A CA -0.336 51.659 52.037 -0.070 0.000 0.800 21 A CB -0.092 18.913 19.000 0.008 0.000 1.052 21 A HN 0.541 nan 8.150 nan 0.000 0.493 22 F N 1.210 121.296 119.950 0.228 0.000 2.518 22 F HA 0.108 4.636 4.527 0.001 0.000 0.359 22 F C 1.417 177.313 175.800 0.159 0.000 1.118 22 F CA 0.707 58.873 58.000 0.277 0.000 1.287 22 F CB 0.594 39.724 39.000 0.217 0.000 1.132 22 F HN 0.593 nan 8.300 nan 0.000 0.587 23 Q N 2.195 122.214 119.800 0.364 0.000 2.386 23 Q HA 0.043 4.384 4.340 0.001 0.000 0.282 23 Q C 0.992 177.086 176.000 0.157 0.000 1.050 23 Q CA 0.421 56.347 55.803 0.206 0.000 0.918 23 Q CB 1.210 30.048 28.738 0.165 0.000 1.266 23 Q HN 0.906 nan 8.270 nan 0.000 0.423 24 A N 4.975 127.855 122.820 0.100 0.000 1.908 24 A HA -0.208 4.113 4.320 0.001 0.000 0.218 24 A C 1.613 179.212 177.584 0.025 0.000 1.181 24 A CA 1.699 53.774 52.037 0.064 0.000 0.627 24 A CB -0.240 18.787 19.000 0.045 0.000 0.818 24 A HN 0.839 nan 8.150 nan 0.000 0.445 25 E N -0.151 120.059 120.200 0.017 0.000 2.106 25 E HA -0.118 4.233 4.350 0.001 0.000 0.192 25 E C 1.991 178.548 176.600 -0.071 0.000 0.984 25 E CA 1.006 57.396 56.400 -0.016 0.000 0.806 25 E CB -0.362 29.338 29.700 -0.000 0.000 0.750 25 E HN 0.760 nan 8.360 nan 0.000 0.458 26 I N 1.026 121.548 120.570 -0.081 0.000 2.252 26 I HA -0.210 3.961 4.170 0.001 0.000 0.245 26 I C 2.511 178.420 176.117 -0.347 0.000 1.102 26 I CA 0.879 62.026 61.300 -0.255 0.000 1.385 26 I CB -0.367 37.523 38.000 -0.184 0.000 1.064 26 I HN -0.019 nan 8.210 nan 0.000 0.414 27 A N 0.469 123.184 122.820 -0.175 0.000 1.902 27 A HA -0.260 4.061 4.320 0.001 0.000 0.217 27 A C 2.266 179.757 177.584 -0.154 0.000 1.181 27 A CA 1.603 53.538 52.037 -0.170 0.000 0.623 27 A CB -0.615 18.396 19.000 0.019 0.000 0.818 27 A HN 0.468 nan 8.150 nan 0.000 0.443 28 Q N -1.183 118.556 119.800 -0.103 0.000 2.084 28 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 28 Q C 2.107 178.047 176.000 -0.101 0.000 0.978 28 Q CA 1.456 57.211 55.803 -0.080 0.000 0.844 28 Q CB -0.348 28.358 28.738 -0.054 0.000 0.898 28 Q HN 0.597 nan 8.270 nan 0.000 0.426 29 L N 0.293 121.433 121.223 -0.139 0.000 2.046 29 L HA -0.151 4.190 4.340 0.001 0.000 0.208 29 L C 2.078 178.869 176.870 -0.132 0.000 1.077 29 L CA 1.718 56.487 54.840 -0.118 0.000 0.747 29 L CB -0.290 41.679 42.059 -0.149 0.000 0.896 29 L HN 0.220 nan 8.230 nan 0.000 0.432 30 M N -1.501 117.942 119.600 -0.262 0.000 2.159 30 M HA -0.196 4.285 4.480 0.001 0.000 0.263 30 M C 2.498 178.699 176.300 -0.165 0.000 1.063 30 M CA 1.878 57.010 55.300 -0.279 0.000 1.110 30 M CB -0.494 31.797 32.600 -0.514 0.000 1.374 30 M HN 0.439 nan 8.290 nan 0.000 0.411 31 S N 0.724 116.347 115.700 -0.129 0.000 2.368 31 S HA -0.133 4.338 4.470 0.001 0.000 0.224 31 S C 1.779 176.373 174.600 -0.009 0.000 1.029 31 S CA 1.048 59.210 58.200 -0.062 0.000 0.988 31 S CB -0.215 62.955 63.200 -0.050 0.000 0.838 31 S HN 0.365 nan 8.310 nan 0.000 0.462 32 L N 1.638 122.860 121.223 -0.002 0.000 2.017 32 L HA 0.072 4.413 4.340 0.001 0.000 0.208 32 L C 2.080 179.036 176.870 0.143 0.000 1.073 32 L CA 1.774 56.645 54.840 0.051 0.000 0.745 32 L CB -0.649 41.430 42.059 0.033 0.000 0.894 32 L HN 0.419 nan 8.230 nan 0.000 0.432 33 I N -0.939 119.709 120.570 0.130 0.000 2.252 33 I HA -0.279 3.892 4.170 0.001 0.000 0.245 33 I C 2.430 178.668 176.117 0.203 0.000 1.102 33 I CA 1.590 63.004 61.300 0.191 0.000 1.385 33 I CB -0.165 37.912 38.000 0.128 0.000 1.064 33 I HN 0.275 nan 8.210 nan 0.000 0.414 34 I N 0.546 121.196 120.570 0.132 0.000 2.928 34 I HA -0.174 3.997 4.170 0.001 0.000 0.266 34 I C 1.750 177.938 176.117 0.118 0.000 1.234 34 I CA 1.097 62.480 61.300 0.138 0.000 1.483 34 I CB -0.117 37.944 38.000 0.102 0.000 1.097 34 I HN 0.286 nan 8.210 nan 0.000 0.455 35 N N -0.302 118.459 118.700 0.101 0.000 2.463 35 N HA 0.081 4.822 4.740 0.001 0.000 0.183 35 N C 0.339 175.891 175.510 0.071 0.000 1.064 35 N CA 0.323 53.417 53.050 0.075 0.000 0.879 35 N CB 0.327 38.840 38.487 0.043 0.000 1.148 35 N HN 0.142 nan 8.380 nan 0.000 0.451 36 T N 1.287 115.885 114.554 0.073 0.000 2.897 36 T HA 0.183 4.534 4.350 0.001 0.000 0.294 36 T C -0.255 174.351 174.700 -0.158 0.000 1.004 36 T CA -0.415 61.639 62.100 -0.076 0.000 1.106 36 T CB 0.841 69.590 68.868 -0.199 0.000 0.949 36 T HN -0.001 nan 8.240 nan 0.000 0.520 37 F N 3.829 123.589 119.950 -0.317 0.000 2.467 37 F HA 0.445 4.973 4.527 0.001 0.000 0.362 37 F C -1.059 174.458 175.800 -0.473 0.000 1.090 37 F CA -0.373 57.485 58.000 -0.236 0.000 1.202 37 F CB 0.175 39.095 39.000 -0.133 0.000 1.113 37 F HN 0.474 nan 8.300 nan 0.000 0.541 38 Y N 2.877 122.706 120.300 -0.786 0.000 2.512 38 Y HA 0.225 4.776 4.550 0.001 0.000 0.348 38 Y C 0.856 176.220 175.900 -0.893 0.000 0.990 38 Y CA -0.629 57.094 58.100 -0.627 0.000 1.033 38 Y CB 2.094 40.407 38.460 -0.244 0.000 1.259 38 Y HN 0.544 nan 8.280 nan 0.000 0.461 39 S N -0.621 114.857 115.700 -0.371 0.000 2.558 39 S HA -0.037 4.434 4.470 0.001 0.000 0.217 39 S C 0.270 174.857 174.600 -0.021 0.000 0.975 39 S CA 0.330 58.416 58.200 -0.191 0.000 0.912 39 S CB -0.305 62.920 63.200 0.042 0.000 0.776 39 S HN 0.731 nan 8.310 nan 0.000 0.526 40 N N 0.880 119.583 118.700 0.005 0.000 2.598 40 N HA 0.269 5.009 4.740 0.001 0.000 0.309 40 N C 0.065 175.592 175.510 0.029 0.000 1.645 40 N CA -0.574 52.502 53.050 0.043 0.000 0.936 40 N CB 0.196 38.709 38.487 0.042 0.000 1.323 40 N HN 0.236 nan 8.380 nan 0.000 0.497 41 K N 0.668 121.104 120.400 0.060 0.000 2.360 41 K HA -0.161 4.160 4.320 0.001 0.000 0.201 41 K C 1.365 178.023 176.600 0.097 0.000 1.046 41 K CA 1.189 57.511 56.287 0.060 0.000 0.945 41 K CB 0.149 32.700 32.500 0.086 0.000 0.750 41 K HN 0.598 nan 8.250 nan 0.000 0.464 42 E N 1.459 121.727 120.200 0.113 0.000 2.401 42 E HA -0.186 4.164 4.350 0.001 0.000 0.199 42 E C 1.655 178.095 176.600 -0.268 0.000 1.023 42 E CA 0.937 57.340 56.400 0.006 0.000 0.859 42 E CB -0.636 29.180 29.700 0.193 0.000 0.780 42 E HN 0.469 nan 8.360 nan 0.000 0.523 43 I N -0.321 120.115 120.570 -0.223 0.000 2.916 43 I HA -0.100 4.071 4.170 0.001 0.000 0.267 43 I C 2.172 178.099 176.117 -0.317 0.000 1.263 43 I CA 0.577 61.665 61.300 -0.353 0.000 1.471 43 I CB -0.920 36.924 38.000 -0.260 0.000 1.089 43 I HN 0.151 nan 8.210 nan 0.000 0.468 44 F N 0.760 120.547 119.950 -0.271 0.000 2.161 44 F HA -0.150 4.378 4.527 0.002 0.000 0.300 44 F C 1.927 177.590 175.800 -0.229 0.000 1.089 44 F CA 1.383 59.227 58.000 -0.261 0.000 1.282 44 F CB -1.059 37.758 39.000 -0.306 0.000 1.010 44 F HN 0.181 nan 8.300 nan 0.000 0.485 45 L N 1.077 121.393 121.223 -1.513 0.000 2.109 45 L HA 0.010 4.351 4.340 0.001 0.000 0.207 45 L C 2.750 179.346 176.870 -0.456 0.000 1.086 45 L CA 1.543 55.741 54.840 -1.069 0.000 0.760 45 L CB -0.983 40.408 42.059 -1.113 0.000 0.910 45 L HN 0.285 nan 8.230 nan 0.000 0.437 46 R N -0.598 119.665 120.500 -0.394 0.000 2.091 46 R HA -0.170 4.171 4.340 0.001 0.000 0.238 46 R C 2.003 178.211 176.300 -0.154 0.000 1.136 46 R CA 1.622 57.595 56.100 -0.212 0.000 0.959 46 R CB -0.114 30.047 30.300 -0.231 0.000 0.856 46 R HN 0.384 nan 8.270 nan 0.000 0.437 47 E N 0.741 120.837 120.200 -0.174 0.000 2.077 47 E HA -0.176 4.175 4.350 0.001 0.000 0.193 47 E C 2.137 178.689 176.600 -0.079 0.000 0.989 47 E CA 1.042 57.375 56.400 -0.111 0.000 0.800 47 E CB -0.204 29.430 29.700 -0.109 0.000 0.746 47 E HN 0.434 nan 8.360 nan 0.000 0.452 48 L N 0.325 121.493 121.223 -0.091 0.000 2.109 48 L HA -0.072 4.269 4.340 0.001 0.000 0.207 48 L C 2.548 179.395 176.870 -0.040 0.000 1.086 48 L CA 0.672 55.484 54.840 -0.046 0.000 0.760 48 L CB -0.340 41.700 42.059 -0.031 0.000 0.910 48 L HN 0.066 nan 8.230 nan 0.000 0.437 49 I N -0.718 119.817 120.570 -0.059 0.000 2.286 49 I HA -0.259 3.911 4.170 0.001 0.000 0.248 49 I C 2.583 178.697 176.117 -0.005 0.000 1.115 49 I CA 1.010 62.294 61.300 -0.027 0.000 1.392 49 I CB -0.177 37.806 38.000 -0.029 0.000 1.065 49 I HN 0.174 nan 8.210 nan 0.000 0.418 50 S N 0.855 116.546 115.700 -0.015 0.000 2.368 50 S HA -0.150 4.321 4.470 0.001 0.000 0.225 50 S C 1.729 176.325 174.600 -0.007 0.000 1.030 50 S CA 1.302 59.503 58.200 0.001 0.000 0.999 50 S CB -0.342 62.852 63.200 -0.011 0.000 0.844 50 S HN 0.444 nan 8.310 nan 0.000 0.459 51 N N 1.535 120.222 118.700 -0.022 0.000 2.120 51 N HA -0.003 4.738 4.740 0.001 0.000 0.188 51 N C 1.849 177.332 175.510 -0.044 0.000 1.024 51 N CA 1.113 54.144 53.050 -0.033 0.000 0.852 51 N CB -0.653 37.819 38.487 -0.026 0.000 1.003 51 N HN 0.223 nan 8.380 nan 0.000 0.424 52 S N -0.049 115.627 115.700 -0.040 0.000 2.368 52 S HA -0.121 4.350 4.470 0.001 0.000 0.225 52 S C 2.077 176.616 174.600 -0.101 0.000 1.030 52 S CA 1.163 59.323 58.200 -0.067 0.000 0.999 52 S CB -0.421 62.751 63.200 -0.047 0.000 0.844 52 S HN 0.398 nan 8.310 nan 0.000 0.459 53 S N 1.295 116.974 115.700 -0.035 0.000 2.368 53 S HA -0.172 4.299 4.470 0.001 0.000 0.225 53 S C 1.470 176.081 174.600 0.018 0.000 1.030 53 S CA 1.496 59.713 58.200 0.028 0.000 0.999 53 S CB -0.551 62.747 63.200 0.164 0.000 0.844 53 S HN 0.398 nan 8.310 nan 0.000 0.459 54 D N 1.357 121.757 120.400 0.001 0.000 2.117 54 D HA 0.008 4.648 4.640 0.001 0.000 0.197 54 D C 2.216 178.491 176.300 -0.041 0.000 0.987 54 D CA 1.326 55.321 54.000 -0.007 0.000 0.829 54 D CB -0.684 40.102 40.800 -0.024 0.000 0.961 54 D HN 0.494 nan 8.370 nan 0.000 0.460 55 A N 0.435 123.209 122.820 -0.077 0.000 1.933 55 A HA -0.096 4.225 4.320 0.001 0.000 0.218 55 A C 2.355 179.863 177.584 -0.127 0.000 1.175 55 A CA 0.833 52.813 52.037 -0.094 0.000 0.628 55 A CB -0.682 18.256 19.000 -0.104 0.000 0.814 55 A HN 0.200 nan 8.150 nan 0.000 0.444 56 L N -0.592 120.499 121.223 -0.220 0.000 2.093 56 L HA -0.159 4.182 4.340 0.001 0.000 0.208 56 L C 2.022 178.817 176.870 -0.124 0.000 1.085 56 L CA 1.223 55.850 54.840 -0.354 0.000 0.755 56 L CB -0.578 40.889 42.059 -0.986 0.000 0.904 56 L HN 0.265 nan 8.230 nan 0.000 0.435 57 D N 0.350 120.762 120.400 0.020 0.000 2.149 57 D HA -0.183 4.458 4.640 0.001 0.000 0.198 57 D C 2.181 178.540 176.300 0.099 0.000 0.990 57 D CA 1.239 55.325 54.000 0.144 0.000 0.839 57 D CB -0.017 40.858 40.800 0.125 0.000 0.948 57 D HN 0.289 nan 8.370 nan 0.000 0.460 58 K N -0.084 120.337 120.400 0.035 0.000 2.025 58 K HA -0.090 4.231 4.320 0.001 0.000 0.207 58 K C 2.115 178.761 176.600 0.077 0.000 1.049 58 K CA 0.452 56.767 56.287 0.045 0.000 0.933 58 K CB -0.090 32.408 32.500 -0.004 0.000 0.714 58 K HN 0.059 nan 8.250 nan 0.000 0.438 59 I N 1.520 122.094 120.570 0.008 0.000 2.394 59 I HA -0.189 3.982 4.170 0.001 0.000 0.251 59 I C 2.305 178.435 176.117 0.021 0.000 1.136 59 I CA 1.178 62.470 61.300 -0.014 0.000 1.425 59 I CB -0.169 37.781 38.000 -0.083 0.000 1.079 59 I HN 0.018 nan 8.210 nan 0.000 0.425 60 R N -0.765 119.766 120.500 0.052 0.000 2.073 60 R HA -0.275 4.066 4.340 0.001 0.000 0.234 60 R C 2.498 178.845 176.300 0.079 0.000 1.134 60 R CA 2.090 58.235 56.100 0.075 0.000 0.952 60 R CB -0.777 29.607 30.300 0.140 0.000 0.850 60 R HN 0.481 nan 8.270 nan 0.000 0.433 61 Y N 1.529 121.837 120.300 0.013 0.000 2.128 61 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 61 Y C 1.853 177.753 175.900 0.000 0.000 1.154 61 Y CA 2.211 60.316 58.100 0.008 0.000 1.149 61 Y CB -0.058 38.407 38.460 0.007 0.000 0.976 61 Y HN 0.212 nan 8.280 nan 0.000 0.505 62 E N -0.483 119.764 120.200 0.079 0.000 2.110 62 E HA -0.200 4.151 4.350 0.001 0.000 0.193 62 E C 2.293 178.839 176.600 -0.091 0.000 0.988 62 E CA 1.456 57.850 56.400 -0.009 0.000 0.804 62 E CB -0.262 29.474 29.700 0.060 0.000 0.745 62 E HN 0.605 nan 8.360 nan 0.000 0.458 63 S N 0.686 116.346 115.700 -0.067 0.000 2.481 63 S HA -0.036 4.434 4.470 0.001 0.000 0.231 63 S C 2.017 176.563 174.600 -0.089 0.000 0.996 63 S CA 0.296 58.458 58.200 -0.063 0.000 0.942 63 S CB -0.322 62.856 63.200 -0.038 0.000 0.768 63 S HN 0.171 nan 8.310 nan 0.000 0.520 64 L N 1.727 122.863 121.223 -0.144 0.000 2.131 64 L HA -0.067 4.273 4.340 0.001 0.000 0.210 64 L C 2.947 179.732 176.870 -0.141 0.000 1.092 64 L CA 1.686 56.435 54.840 -0.152 0.000 0.759 64 L CB -0.963 40.957 42.059 -0.232 0.000 0.903 64 L HN 0.656 nan 8.230 nan 0.000 0.435 65 T N -6.062 108.394 114.554 -0.163 0.000 2.990 65 T HA 0.046 4.396 4.350 0.001 0.000 0.250 65 T C 0.397 175.052 174.700 -0.075 0.000 1.041 65 T CA -0.163 61.867 62.100 -0.116 0.000 1.010 65 T CB 0.334 69.124 68.868 -0.131 0.000 1.003 65 T HN 0.014 nan 8.240 nan 0.000 0.499 66 D N 1.637 121.994 120.400 -0.071 0.000 2.346 66 D HA 0.391 5.032 4.640 0.001 0.000 0.255 66 D C -2.392 173.884 176.300 -0.041 0.000 1.276 66 D CA -2.347 51.627 54.000 -0.044 0.000 0.941 66 D CB 1.942 42.723 40.800 -0.032 0.000 1.199 66 D HN -0.095 nan 8.370 nan 0.000 0.537 67 P HA -0.110 nan 4.420 nan 0.000 0.222 67 P C 1.293 178.577 177.300 -0.026 0.000 1.147 67 P CA 0.850 63.931 63.100 -0.031 0.000 0.790 67 P CB 0.191 31.875 31.700 -0.026 0.000 0.780 68 S N -1.167 114.519 115.700 -0.023 0.000 2.547 68 S HA -0.053 4.418 4.470 0.001 0.000 0.235 68 S C 1.714 176.300 174.600 -0.024 0.000 0.980 68 S CA 0.626 58.814 58.200 -0.020 0.000 0.941 68 S CB -0.761 62.431 63.200 -0.014 0.000 0.763 68 S HN 0.006 nan 8.310 nan 0.000 0.532 69 K N 1.378 121.761 120.400 -0.029 0.000 2.280 69 K HA 0.161 4.482 4.320 0.001 0.000 0.202 69 K C 1.338 177.908 176.600 -0.050 0.000 1.047 69 K CA 0.659 56.922 56.287 -0.039 0.000 0.942 69 K CB -0.479 31.997 32.500 -0.040 0.000 0.739 69 K HN 0.506 nan 8.250 nan 0.000 0.457 70 L N 0.718 121.916 121.223 -0.042 0.000 2.653 70 L HA 0.045 4.386 4.340 0.001 0.000 0.231 70 L C 0.701 177.549 176.870 -0.036 0.000 1.153 70 L CA -0.168 54.646 54.840 -0.044 0.000 0.933 70 L CB 0.021 42.059 42.059 -0.036 0.000 1.175 70 L HN -0.105 nan 8.230 nan 0.000 0.473 71 D N 0.244 120.626 120.400 -0.031 0.000 2.263 71 D HA -0.135 4.506 4.640 0.001 0.000 0.208 71 D C 2.062 178.346 176.300 -0.027 0.000 0.971 71 D CA 1.378 55.363 54.000 -0.024 0.000 0.867 71 D CB 0.161 40.950 40.800 -0.018 0.000 0.929 71 D HN 0.323 nan 8.370 nan 0.000 0.492 72 S N -0.872 114.805 115.700 -0.038 0.000 2.631 72 S HA 0.417 4.888 4.470 0.001 0.000 0.217 72 S C 0.914 175.484 174.600 -0.049 0.000 0.958 72 S CA 0.071 58.246 58.200 -0.042 0.000 0.920 72 S CB 0.551 63.720 63.200 -0.052 0.000 0.776 72 S HN 0.240 nan 8.310 nan 0.000 0.517 73 G N 0.757 109.528 108.800 -0.048 0.000 2.621 73 G HA2 0.088 4.049 3.960 0.001 0.000 0.355 73 G HA3 0.088 4.049 3.960 0.001 0.000 0.355 73 G C -0.221 174.643 174.900 -0.060 0.000 1.509 73 G CA -0.832 44.236 45.100 -0.053 0.000 1.000 73 G HN 0.083 nan 8.290 nan 0.000 0.646 74 K N 0.205 120.581 120.400 -0.041 0.000 2.262 74 K HA 0.065 4.386 4.320 0.001 0.000 0.200 74 K C 0.817 177.394 176.600 -0.038 0.000 1.049 74 K CA 0.434 56.702 56.287 -0.032 0.000 0.979 74 K CB 0.356 32.850 32.500 -0.011 0.000 0.773 74 K HN 0.640 nan 8.250 nan 0.000 0.474 75 E N 1.766 121.935 120.200 -0.051 0.000 2.324 75 E HA 0.084 4.435 4.350 0.001 0.000 0.271 75 E C -0.695 175.772 176.600 -0.222 0.000 1.028 75 E CA 0.074 56.439 56.400 -0.058 0.000 0.890 75 E CB 0.649 30.366 29.700 0.028 0.000 1.004 75 E HN 0.108 nan 8.360 nan 0.000 0.431 76 L N 5.358 126.516 121.223 -0.107 0.000 2.295 76 L HA 0.408 4.749 4.340 0.001 0.000 0.281 76 L C -0.443 176.412 176.870 -0.025 0.000 1.018 76 L CA -0.671 54.078 54.840 -0.153 0.000 0.841 76 L CB 0.046 42.111 42.059 0.009 0.000 1.218 76 L HN 0.666 nan 8.230 nan 0.000 0.424 77 H N 2.112 121.165 119.070 -0.029 0.000 2.948 77 H HA 0.677 5.234 4.556 0.001 0.000 0.315 77 H C -1.410 173.912 175.328 -0.010 0.000 1.360 77 H CA -1.076 54.992 56.048 0.033 0.000 1.125 77 H CB 1.188 30.996 29.762 0.078 0.000 1.844 77 H HN 0.303 nan 8.280 nan 0.000 0.529 78 I N 1.444 122.190 120.570 0.294 0.000 2.498 78 I HA 0.357 4.528 4.170 0.001 0.000 0.290 78 I C -0.933 175.271 176.117 0.146 0.000 1.032 78 I CA -0.897 60.508 61.300 0.176 0.000 1.073 78 I CB 1.793 39.852 38.000 0.098 0.000 1.251 78 I HN 0.439 nan 8.210 nan 0.000 0.426 79 N N 6.949 125.732 118.700 0.138 0.000 2.321 79 N HA 0.627 5.368 4.740 0.001 0.000 0.299 79 N C -1.155 174.435 175.510 0.133 0.000 1.048 79 N CA -0.495 52.653 53.050 0.163 0.000 0.836 79 N CB 2.494 41.060 38.487 0.132 0.000 1.269 79 N HN 0.417 nan 8.380 nan 0.000 0.486 80 L N 2.426 123.744 121.223 0.158 0.000 2.313 80 L HA 0.613 4.953 4.340 0.001 0.000 0.283 80 L C -0.286 176.673 176.870 0.148 0.000 1.013 80 L CA -0.559 54.349 54.840 0.113 0.000 0.816 80 L CB 1.285 43.389 42.059 0.075 0.000 1.236 80 L HN 0.359 nan 8.230 nan 0.000 0.419 81 I N 5.101 125.736 120.570 0.108 0.000 2.521 81 I HA 0.287 4.458 4.170 0.001 0.000 0.277 81 I C -2.359 173.801 176.117 0.072 0.000 1.054 81 I CA -1.693 59.670 61.300 0.106 0.000 1.117 81 I CB 1.887 39.922 38.000 0.059 0.000 1.217 81 I HN 0.319 nan 8.210 nan 0.000 0.469 82 P HA 0.137 nan 4.420 nan 0.000 0.281 82 P C -0.944 176.386 177.300 0.049 0.000 1.252 82 P CA -0.306 62.832 63.100 0.063 0.000 0.778 82 P CB 1.224 32.967 31.700 0.072 0.000 0.895 83 N N 3.119 121.839 118.700 0.034 0.000 2.623 83 N HA 0.122 4.863 4.740 0.001 0.000 0.256 83 N C 0.638 176.164 175.510 0.027 0.000 1.045 83 N CA -0.394 52.673 53.050 0.028 0.000 0.863 83 N CB 0.811 39.307 38.487 0.016 0.000 1.182 83 N HN 0.142 nan 8.380 nan 0.000 0.523 84 K N 1.403 121.821 120.400 0.030 0.000 2.148 84 K HA -0.077 4.244 4.320 0.001 0.000 0.204 84 K C 1.250 177.866 176.600 0.028 0.000 1.050 84 K CA 1.223 57.527 56.287 0.028 0.000 0.942 84 K CB 0.337 32.852 32.500 0.025 0.000 0.724 84 K HN 0.583 nan 8.250 nan 0.000 0.446 85 Q N 0.485 120.301 119.800 0.027 0.000 2.119 85 Q HA -0.146 4.195 4.340 0.001 0.000 0.201 85 Q C 0.959 176.979 176.000 0.033 0.000 0.972 85 Q CA 1.188 57.008 55.803 0.028 0.000 0.847 85 Q CB 0.130 28.884 28.738 0.026 0.000 0.903 85 Q HN 0.249 nan 8.270 nan 0.000 0.433 86 D N -0.465 119.955 120.400 0.034 0.000 2.350 86 D HA 0.028 4.669 4.640 0.001 0.000 0.213 86 D C -0.063 176.267 176.300 0.050 0.000 1.031 86 D CA 0.049 54.076 54.000 0.046 0.000 0.861 86 D CB 0.167 40.991 40.800 0.039 0.000 0.926 86 D HN 0.061 nan 8.370 nan 0.000 0.520 87 R N 0.919 121.441 120.500 0.037 0.000 3.333 87 R HA -0.168 4.173 4.340 0.001 0.000 0.256 87 R C -0.908 175.400 176.300 0.013 0.000 1.010 87 R CA 0.953 57.074 56.100 0.035 0.000 0.680 87 R CB -2.179 28.151 30.300 0.049 0.000 1.102 87 R HN 0.308 nan 8.270 nan 0.000 0.440 88 T N -1.829 112.714 114.554 -0.019 0.000 2.887 88 T HA 0.626 4.977 4.350 0.001 0.000 0.288 88 T C -0.400 174.275 174.700 -0.041 0.000 1.021 88 T CA -1.129 60.917 62.100 -0.089 0.000 1.000 88 T CB 2.264 71.021 68.868 -0.184 0.000 1.034 88 T HN 0.168 nan 8.240 nan 0.000 0.467 89 L N 2.178 123.375 121.223 -0.044 0.000 2.325 89 L HA 0.688 5.029 4.340 0.001 0.000 0.281 89 L C -0.542 176.323 176.870 -0.008 0.000 1.004 89 L CA -0.020 54.829 54.840 0.015 0.000 0.823 89 L CB 1.845 43.955 42.059 0.085 0.000 1.236 89 L HN 0.937 nan 8.230 nan 0.000 0.415 90 T N 6.124 120.683 114.554 0.008 0.000 2.797 90 T HA 0.633 4.983 4.350 0.001 0.000 0.279 90 T C -0.502 174.216 174.700 0.030 0.000 0.991 90 T CA -0.086 62.016 62.100 0.002 0.000 0.979 90 T CB 0.994 69.855 68.868 -0.012 0.000 0.943 90 T HN 0.335 nan 8.240 nan 0.000 0.444 91 I N 3.463 124.051 120.570 0.030 0.000 2.330 91 I HA 0.394 4.564 4.170 0.001 0.000 0.289 91 I C -0.307 175.826 176.117 0.027 0.000 1.001 91 I CA -0.516 60.805 61.300 0.034 0.000 1.193 91 I CB 1.443 39.460 38.000 0.029 0.000 1.345 91 I HN 0.307 nan 8.210 nan 0.000 0.461 92 V N 5.660 125.594 119.914 0.033 0.000 2.513 92 V HA 0.623 4.744 4.120 0.001 0.000 0.299 92 V C -0.599 175.523 176.094 0.046 0.000 1.035 92 V CA -0.556 61.761 62.300 0.028 0.000 0.889 92 V CB 1.846 33.679 31.823 0.016 0.000 0.988 92 V HN 0.880 nan 8.190 nan 0.000 0.440 93 D N 1.042 121.449 120.400 0.012 0.000 2.523 93 D HA 0.496 5.137 4.640 0.001 0.000 0.236 93 D C 0.079 176.336 176.300 -0.073 0.000 1.094 93 D CA -0.423 53.567 54.000 -0.016 0.000 0.942 93 D CB 1.942 42.702 40.800 -0.068 0.000 1.447 93 D HN 0.497 nan 8.370 nan 0.000 0.479 94 T N -1.853 112.602 114.554 -0.164 0.000 3.258 94 T HA 0.528 4.879 4.350 0.001 0.000 0.259 94 T C 0.917 175.494 174.700 -0.205 0.000 0.963 94 T CA -0.486 61.489 62.100 -0.207 0.000 0.919 94 T CB -0.321 68.340 68.868 -0.345 0.000 1.110 94 T HN 0.547 nan 8.240 nan 0.000 0.550 95 G N 0.911 109.602 108.800 -0.181 0.000 2.486 95 G HA2 0.417 4.378 3.960 0.001 0.000 0.272 95 G HA3 0.417 4.378 3.960 0.001 0.000 0.272 95 G C 0.818 175.631 174.900 -0.145 0.000 1.426 95 G CA -0.677 44.318 45.100 -0.175 0.000 1.058 95 G HN 0.439 nan 8.290 nan 0.000 0.531 96 I N -0.299 120.194 120.570 -0.129 0.000 2.676 96 I HA 0.183 4.354 4.170 0.001 0.000 0.259 96 I C 1.427 177.451 176.117 -0.155 0.000 1.194 96 I CA 1.488 62.693 61.300 -0.159 0.000 1.473 96 I CB -0.521 37.420 38.000 -0.097 0.000 1.096 96 I HN 0.959 nan 8.210 nan 0.000 0.443 97 G N 0.990 109.752 108.800 -0.063 0.000 2.782 97 G HA2 -0.262 3.699 3.960 0.001 0.000 0.228 97 G HA3 -0.262 3.699 3.960 0.001 0.000 0.228 97 G C -0.466 174.505 174.900 0.119 0.000 1.372 97 G CA -0.161 44.944 45.100 0.008 0.000 0.862 97 G HN 0.244 nan 8.290 nan 0.000 0.547 98 M N 0.867 120.540 119.600 0.122 0.000 2.457 98 M HA 0.468 4.949 4.480 0.001 0.000 0.300 98 M C 0.803 177.149 176.300 0.077 0.000 1.141 98 M CA -0.360 54.980 55.300 0.067 0.000 0.901 98 M CB 2.564 35.132 32.600 -0.053 0.000 1.687 98 M HN 1.097 nan 8.290 nan 0.000 0.449 99 T N -1.758 112.757 114.554 -0.065 0.000 2.754 99 T HA 0.244 4.595 4.350 0.001 0.000 0.286 99 T C 0.949 175.531 174.700 -0.196 0.000 0.997 99 T CA -0.513 61.533 62.100 -0.090 0.000 0.982 99 T CB 1.229 69.977 68.868 -0.200 0.000 1.027 99 T HN 0.825 nan 8.240 nan 0.000 0.529 100 K N 0.185 120.328 120.400 -0.428 0.000 2.063 100 K HA -0.105 4.216 4.320 0.001 0.000 0.208 100 K C 2.470 178.878 176.600 -0.321 0.000 1.048 100 K CA 1.283 57.164 56.287 -0.677 0.000 0.928 100 K CB -0.865 31.098 32.500 -0.895 0.000 0.713 100 K HN 0.722 nan 8.250 nan 0.000 0.442 101 A N 1.574 124.258 122.820 -0.226 0.000 1.902 101 A HA -0.197 4.124 4.320 0.001 0.000 0.217 101 A C 1.642 179.131 177.584 -0.157 0.000 1.181 101 A CA 1.998 53.937 52.037 -0.162 0.000 0.623 101 A CB -0.557 18.371 19.000 -0.121 0.000 0.818 101 A HN 0.383 nan 8.150 nan 0.000 0.443 102 D N 0.114 120.417 120.400 -0.162 0.000 2.123 102 D HA -0.141 4.500 4.640 0.001 0.000 0.196 102 D C 1.950 178.138 176.300 -0.187 0.000 0.992 102 D CA 1.073 54.980 54.000 -0.154 0.000 0.833 102 D CB -0.382 40.335 40.800 -0.138 0.000 0.954 102 D HN 0.455 nan 8.370 nan 0.000 0.455 103 L N 0.366 121.473 121.223 -0.193 0.000 1.994 103 L HA -0.152 4.189 4.340 0.001 0.000 0.208 103 L C 2.557 179.324 176.870 -0.171 0.000 1.071 103 L CA 0.881 55.595 54.840 -0.210 0.000 0.745 103 L CB -0.297 41.713 42.059 -0.082 0.000 0.892 103 L HN 0.027 nan 8.230 nan 0.000 0.431 104 I N -0.336 120.153 120.570 -0.135 0.000 2.252 104 I HA -0.263 3.908 4.170 0.001 0.000 0.245 104 I C 2.153 178.203 176.117 -0.112 0.000 1.102 104 I CA 1.027 62.236 61.300 -0.152 0.000 1.385 104 I CB -0.390 37.368 38.000 -0.404 0.000 1.064 104 I HN 0.344 nan 8.210 nan 0.000 0.414 105 N N 0.930 119.557 118.700 -0.121 0.000 2.207 105 N HA -0.094 4.646 4.740 0.001 0.000 0.182 105 N C 1.443 176.914 175.510 -0.066 0.000 1.020 105 N CA 1.169 54.174 53.050 -0.075 0.000 0.858 105 N CB -0.363 38.078 38.487 -0.076 0.000 0.991 105 N HN 0.340 nan 8.380 nan 0.000 0.427 106 N N 0.106 118.730 118.700 -0.126 0.000 2.356 106 N HA 0.143 4.884 4.740 0.001 0.000 0.178 106 N C 0.389 175.778 175.510 -0.202 0.000 1.075 106 N CA 0.174 53.139 53.050 -0.142 0.000 0.889 106 N CB 0.668 39.047 38.487 -0.180 0.000 0.999 106 N HN 0.188 nan 8.380 nan 0.000 0.464 107 L N -0.228 120.817 121.223 -0.296 0.000 3.141 107 L HA 0.448 4.789 4.340 0.001 0.000 0.263 107 L C 0.833 177.643 176.870 -0.099 0.000 1.312 107 L CA -0.271 54.329 54.840 -0.400 0.000 1.012 107 L CB 0.455 41.858 42.059 -1.093 0.000 1.408 107 L HN 0.185 nan 8.230 nan 0.000 0.559 108 G N -0.552 108.324 108.800 0.127 0.000 3.617 108 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 108 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 108 G C 0.957 176.131 174.900 0.456 0.000 0.967 108 G CA 0.473 45.844 45.100 0.451 0.000 0.878 108 G HN 0.259 nan 8.290 nan 0.000 0.439 109 T N -0.602 114.123 114.554 0.285 0.000 3.057 109 T HA 0.503 4.854 4.350 0.001 0.000 0.254 109 T C 0.877 175.665 174.700 0.147 0.000 1.094 109 T CA 0.260 62.494 62.100 0.224 0.000 1.088 109 T CB 0.221 69.169 68.868 0.133 0.000 0.934 109 T HN 0.286 nan 8.240 nan 0.000 0.497 110 I N 1.904 122.544 120.570 0.116 0.000 2.389 110 I HA 0.595 4.766 4.170 0.001 0.000 0.288 110 I C -0.249 175.922 176.117 0.089 0.000 0.999 110 I CA -1.390 59.959 61.300 0.082 0.000 1.129 110 I CB 1.759 39.785 38.000 0.044 0.000 1.288 110 I HN 0.129 nan 8.210 nan 0.000 0.444 111 A N 7.235 130.103 122.820 0.080 0.000 2.252 111 A HA 0.429 4.750 4.320 0.001 0.000 0.309 111 A C 0.143 177.763 177.584 0.060 0.000 1.285 111 A CA -0.669 51.410 52.037 0.070 0.000 0.900 111 A CB 0.242 19.277 19.000 0.058 0.000 1.157 111 A HN 0.811 nan 8.150 nan 0.000 0.536 112 K N 1.536 121.975 120.400 0.065 0.000 2.230 112 K HA 0.170 4.491 4.320 0.001 0.000 0.253 112 K C 1.043 177.686 176.600 0.072 0.000 1.008 112 K CA 0.339 56.662 56.287 0.061 0.000 0.910 112 K CB 0.456 32.994 32.500 0.063 0.000 0.994 112 K HN 0.591 nan 8.250 nan 0.000 0.495 113 S N 0.665 116.407 115.700 0.070 0.000 2.442 113 S HA -0.106 4.365 4.470 0.001 0.000 0.236 113 S C 1.894 176.571 174.600 0.129 0.000 1.007 113 S CA 0.739 58.988 58.200 0.082 0.000 0.965 113 S CB -0.741 62.501 63.200 0.070 0.000 0.773 113 S HN 0.825 nan 8.310 nan 0.000 0.504 114 G N 1.003 109.897 108.800 0.156 0.000 2.534 114 G HA2 -0.021 3.940 3.960 0.001 0.000 0.217 114 G HA3 -0.021 3.940 3.960 0.001 0.000 0.217 114 G C 1.287 176.333 174.900 0.243 0.000 1.128 114 G CA 1.060 46.325 45.100 0.275 0.000 0.784 114 G HN 0.556 nan 8.290 nan 0.000 0.542 115 T N 0.507 115.147 114.554 0.142 0.000 2.668 115 T HA -0.083 4.268 4.350 0.001 0.000 0.262 115 T C 2.223 176.965 174.700 0.071 0.000 1.045 115 T CA 1.440 63.596 62.100 0.094 0.000 1.152 115 T CB -0.134 68.756 68.868 0.036 0.000 0.864 115 T HN 0.399 nan 8.240 nan 0.000 0.419 116 K N 1.180 121.613 120.400 0.055 0.000 2.097 116 K HA 0.024 4.345 4.320 0.001 0.000 0.205 116 K C 2.504 179.115 176.600 0.018 0.000 1.050 116 K CA 1.108 57.409 56.287 0.023 0.000 0.938 116 K CB -0.335 32.182 32.500 0.029 0.000 0.718 116 K HN 0.255 nan 8.250 nan 0.000 0.442 117 A N 0.980 123.854 122.820 0.090 0.000 1.908 117 A HA -0.181 4.140 4.320 0.001 0.000 0.218 117 A C 1.990 179.517 177.584 -0.095 0.000 1.181 117 A CA 1.431 53.550 52.037 0.137 0.000 0.627 117 A CB -0.864 18.359 19.000 0.372 0.000 0.818 117 A HN 0.538 nan 8.150 nan 0.000 0.445 118 F N 0.306 119.949 119.950 -0.511 0.000 2.134 118 F HA -0.137 4.391 4.527 0.001 0.000 0.299 118 F C 2.262 177.756 175.800 -0.510 0.000 1.097 118 F CA 1.846 59.201 58.000 -1.075 0.000 1.264 118 F CB -0.392 38.139 39.000 -0.780 0.000 1.001 118 F HN 0.155 nan 8.300 nan 0.000 0.479 119 M N -0.202 119.155 119.600 -0.404 0.000 2.229 119 M HA -0.184 4.297 4.480 0.001 0.000 0.264 119 M C 2.027 178.146 176.300 -0.302 0.000 1.063 119 M CA 1.654 56.717 55.300 -0.395 0.000 1.114 119 M CB -0.543 31.945 32.600 -0.187 0.000 1.387 119 M HN 0.184 nan 8.290 nan 0.000 0.420 120 E N 0.526 120.603 120.200 -0.204 0.000 2.077 120 E HA -0.160 4.191 4.350 0.001 0.000 0.193 120 E C 2.124 178.639 176.600 -0.142 0.000 0.989 120 E CA 1.266 57.591 56.400 -0.124 0.000 0.800 120 E CB -0.143 29.529 29.700 -0.046 0.000 0.746 120 E HN 0.508 nan 8.360 nan 0.000 0.452 121 A N 1.274 123.970 122.820 -0.207 0.000 1.902 121 A HA -0.161 4.160 4.320 0.001 0.000 0.217 121 A C 2.199 179.667 177.584 -0.194 0.000 1.181 121 A CA 1.034 52.987 52.037 -0.141 0.000 0.623 121 A CB -0.633 18.296 19.000 -0.119 0.000 0.818 121 A HN 0.127 nan 8.150 nan 0.000 0.443 122 L N -0.815 120.177 121.223 -0.386 0.000 2.046 122 L HA -0.264 4.077 4.340 0.001 0.000 0.208 122 L C 2.885 179.661 176.870 -0.156 0.000 1.077 122 L CA 1.616 56.275 54.840 -0.303 0.000 0.747 122 L CB -0.661 41.130 42.059 -0.447 0.000 0.896 122 L HN 0.500 nan 8.230 nan 0.000 0.432 123 Q N -0.269 119.440 119.800 -0.151 0.000 2.170 123 Q HA -0.158 4.183 4.340 0.001 0.000 0.203 123 Q C 2.079 178.046 176.000 -0.054 0.000 0.976 123 Q CA 1.481 57.231 55.803 -0.087 0.000 0.858 123 Q CB -0.188 28.502 28.738 -0.080 0.000 0.907 123 Q HN 0.549 nan 8.270 nan 0.000 0.433 124 A N -0.290 122.500 122.820 -0.051 0.000 2.251 124 A HA 0.337 4.657 4.320 0.001 0.000 0.209 124 A C 1.341 178.921 177.584 -0.006 0.000 1.187 124 A CA 0.757 52.783 52.037 -0.019 0.000 0.823 124 A CB -0.018 18.980 19.000 -0.004 0.000 0.846 124 A HN 0.450 nan 8.150 nan 0.000 0.486 125 G N -2.271 106.520 108.800 -0.016 0.000 2.168 125 G HA2 0.159 4.120 3.960 0.001 0.000 0.197 125 G HA3 0.159 4.120 3.960 0.001 0.000 0.197 125 G C 0.449 175.361 174.900 0.020 0.000 0.997 125 G CA 0.128 45.231 45.100 0.005 0.000 0.658 125 G HN 1.424 nan 8.290 nan 0.000 0.513 126 A N -0.368 122.459 122.820 0.012 0.000 2.327 126 A HA 0.624 4.945 4.320 0.001 0.000 0.255 126 A C 0.201 177.815 177.584 0.051 0.000 1.099 126 A CA 0.779 52.846 52.037 0.050 0.000 0.801 126 A CB 0.419 19.466 19.000 0.079 0.000 1.062 126 A HN 0.542 nan 8.150 nan 0.000 0.496 127 D N -0.987 119.474 120.400 0.102 0.000 2.217 127 D HA 0.371 5.012 4.640 0.001 0.000 0.248 127 D C 1.015 177.405 176.300 0.150 0.000 1.008 127 D CA -0.559 53.507 54.000 0.110 0.000 0.914 127 D CB 0.880 41.741 40.800 0.103 0.000 1.182 127 D HN 0.281 nan 8.370 nan 0.000 0.451 128 I N 2.264 122.893 120.570 0.098 0.000 2.335 128 I HA -0.217 3.954 4.170 0.001 0.000 0.251 128 I C 1.837 178.009 176.117 0.092 0.000 1.129 128 I CA 1.700 63.050 61.300 0.084 0.000 1.402 128 I CB -0.335 37.458 38.000 -0.345 0.000 1.069 128 I HN 0.513 nan 8.210 nan 0.000 0.424 129 S N -0.562 115.167 115.700 0.048 0.000 2.500 129 S HA -0.144 4.327 4.470 0.001 0.000 0.239 129 S C 1.799 176.428 174.600 0.047 0.000 0.989 129 S CA 1.003 59.209 58.200 0.009 0.000 0.951 129 S CB -0.721 62.485 63.200 0.010 0.000 0.759 129 S HN 0.544 nan 8.310 nan 0.000 0.523 130 M N 0.535 120.225 119.600 0.150 0.000 2.618 130 M HA 0.306 4.787 4.480 0.001 0.000 0.240 130 M C 1.809 178.210 176.300 0.169 0.000 1.123 130 M CA 0.248 55.674 55.300 0.209 0.000 1.060 130 M CB -0.331 32.493 32.600 0.373 0.000 1.535 130 M HN 0.382 nan 8.290 nan 0.000 0.507 131 I N 0.383 120.900 120.570 -0.089 0.000 2.315 131 I HA -0.232 3.939 4.170 0.001 0.000 0.251 131 I C 2.051 178.016 176.117 -0.254 0.000 1.125 131 I CA 1.529 62.448 61.300 -0.634 0.000 1.392 131 I CB -0.132 37.424 38.000 -0.740 0.000 1.065 131 I HN 0.307 nan 8.210 nan 0.000 0.424 132 G N -0.378 108.355 108.800 -0.111 0.000 2.443 132 G HA2 -0.227 3.734 3.960 0.001 0.000 0.219 132 G HA3 -0.227 3.734 3.960 0.001 0.000 0.219 132 G C 1.438 176.310 174.900 -0.047 0.000 1.131 132 G CA 0.314 45.373 45.100 -0.068 0.000 0.775 132 G HN 0.512 nan 8.290 nan 0.000 0.547 133 Q N -0.839 118.936 119.800 -0.041 0.000 2.437 133 Q HA 0.054 4.395 4.340 0.001 0.000 0.210 133 Q C 1.187 176.998 176.000 -0.314 0.000 0.972 133 Q CA 0.532 56.230 55.803 -0.174 0.000 0.903 133 Q CB -0.053 28.545 28.738 -0.233 0.000 0.967 133 Q HN 0.614 nan 8.270 nan 0.000 0.486 134 F N -1.072 118.825 119.950 -0.088 0.000 2.695 134 F HA 0.286 4.813 4.527 0.001 0.000 0.303 134 F C 1.414 177.181 175.800 -0.055 0.000 1.091 134 F CA 0.349 58.317 58.000 -0.052 0.000 1.300 134 F CB 0.865 39.841 39.000 -0.040 0.000 1.071 134 F HN 0.068 nan 8.300 nan 0.000 0.578 135 G N 0.720 109.551 108.800 0.053 0.000 2.148 135 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 135 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 135 G C 0.561 175.496 174.900 0.058 0.000 0.981 135 G CA 0.524 45.643 45.100 0.031 0.000 0.670 135 G HN 0.594 nan 8.290 nan 0.000 0.528 136 V N -2.611 117.336 119.914 0.055 0.000 2.988 136 V HA 0.699 4.820 4.120 0.001 0.000 0.356 136 V C 1.848 178.001 176.094 0.098 0.000 1.380 136 V CA 0.984 63.375 62.300 0.151 0.000 1.184 136 V CB 0.080 32.009 31.823 0.176 0.000 1.204 136 V HN 0.774 nan 8.190 nan 0.000 0.530 137 G N 0.623 109.417 108.800 -0.010 0.000 2.470 137 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 137 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 137 G C 1.126 176.007 174.900 -0.032 0.000 1.121 137 G CA 1.131 46.197 45.100 -0.058 0.000 0.766 137 G HN 0.620 nan 8.290 nan 0.000 0.553 138 F N 0.990 120.829 119.950 -0.185 0.000 2.120 138 F HA -0.169 4.359 4.527 0.001 0.000 0.300 138 F C 2.140 177.780 175.800 -0.266 0.000 1.095 138 F CA 1.226 59.042 58.000 -0.306 0.000 1.249 138 F CB -0.186 38.494 39.000 -0.532 0.000 0.995 138 F HN 0.219 nan 8.300 nan 0.000 0.480 139 Y N 0.492 120.767 120.300 -0.041 0.000 2.616 139 Y HA -0.079 4.472 4.550 0.001 0.000 0.296 139 Y C 2.763 178.638 175.900 -0.042 0.000 1.154 139 Y CA 0.849 58.935 58.100 -0.023 0.000 1.325 139 Y CB -1.126 37.391 38.460 0.096 0.000 1.007 139 Y HN 0.236 nan 8.280 nan 0.000 0.542 140 S N -0.384 115.304 115.700 -0.020 0.000 2.500 140 S HA -0.181 4.290 4.470 0.001 0.000 0.239 140 S C 2.248 176.782 174.600 -0.110 0.000 0.989 140 S CA 0.585 58.757 58.200 -0.047 0.000 0.951 140 S CB -0.552 62.607 63.200 -0.069 0.000 0.759 140 S HN 0.382 nan 8.310 nan 0.000 0.523 141 A N 0.861 123.512 122.820 -0.282 0.000 1.986 141 A HA -0.085 4.236 4.320 0.001 0.000 0.220 141 A C 1.756 179.047 177.584 -0.488 0.000 1.171 141 A CA 1.454 53.212 52.037 -0.466 0.000 0.640 141 A CB -1.105 17.430 19.000 -0.775 0.000 0.811 141 A HN 0.685 nan 8.150 nan 0.000 0.451 142 Y N -0.269 119.929 120.300 -0.170 0.000 2.529 142 Y HA 0.153 4.703 4.550 0.001 0.000 0.290 142 Y C 1.816 177.671 175.900 -0.075 0.000 1.177 142 Y CA 0.203 58.250 58.100 -0.088 0.000 1.305 142 Y CB -0.333 38.121 38.460 -0.010 0.000 1.047 142 Y HN 0.208 nan 8.280 nan 0.000 0.522 143 L N -0.725 120.484 121.223 -0.023 0.000 2.083 143 L HA -0.175 4.166 4.340 0.001 0.000 0.209 143 L C 1.981 178.792 176.870 -0.097 0.000 1.083 143 L CA 1.496 56.318 54.840 -0.031 0.000 0.752 143 L CB -0.406 41.612 42.059 -0.068 0.000 0.899 143 L HN 0.282 nan 8.230 nan 0.000 0.433 144 V N -5.129 114.610 119.914 -0.291 0.000 3.604 144 V HA 0.486 4.606 4.120 0.001 0.000 0.277 144 V C 0.691 176.639 176.094 -0.244 0.000 1.399 144 V CA 0.002 62.109 62.300 -0.322 0.000 1.034 144 V CB 0.004 31.388 31.823 -0.731 0.000 0.824 144 V HN 0.113 nan 8.190 nan 0.000 0.439 145 A N 1.423 124.088 122.820 -0.259 0.000 2.330 145 A HA 0.690 5.011 4.320 0.001 0.000 0.327 145 A C 0.877 178.453 177.584 -0.014 0.000 1.155 145 A CA 0.104 52.034 52.037 -0.179 0.000 0.803 145 A CB 1.193 19.998 19.000 -0.324 0.000 1.208 145 A HN 0.536 nan 8.150 nan 0.000 0.477 146 E N 1.391 121.631 120.200 0.065 0.000 2.318 146 E HA 0.094 4.445 4.350 0.001 0.000 0.193 146 E C 0.428 177.148 176.600 0.200 0.000 0.998 146 E CA 0.578 57.063 56.400 0.142 0.000 0.859 146 E CB 0.211 29.971 29.700 0.100 0.000 0.812 146 E HN 0.475 nan 8.360 nan 0.000 0.492 147 K N 0.618 121.117 120.400 0.165 0.000 2.523 147 K HA 0.423 4.744 4.320 0.001 0.000 0.257 147 K C -1.935 174.805 176.600 0.234 0.000 0.932 147 K CA -0.736 55.670 56.287 0.198 0.000 0.812 147 K CB 2.725 35.224 32.500 -0.002 0.000 1.326 147 K HN -0.040 nan 8.250 nan 0.000 0.433 148 V N 2.368 122.449 119.914 0.278 0.000 2.588 148 V HA 0.470 4.591 4.120 0.001 0.000 0.304 148 V C -0.847 175.543 176.094 0.495 0.000 1.042 148 V CA -0.661 61.812 62.300 0.288 0.000 0.877 148 V CB 2.052 33.927 31.823 0.088 0.000 0.996 148 V HN 0.878 nan 8.190 nan 0.000 0.425 149 T N 3.897 118.716 114.554 0.441 0.000 2.792 149 T HA 0.600 4.950 4.350 0.001 0.000 0.280 149 T C -0.554 174.375 174.700 0.381 0.000 0.990 149 T CA -0.435 61.931 62.100 0.443 0.000 0.960 149 T CB 1.672 70.768 68.868 0.381 0.000 0.939 149 T HN 0.337 nan 8.240 nan 0.000 0.439 150 V N 5.137 125.324 119.914 0.454 0.000 2.357 150 V HA 0.455 4.576 4.120 0.001 0.000 0.284 150 V C -0.430 175.793 176.094 0.215 0.000 1.018 150 V CA -0.902 61.548 62.300 0.251 0.000 0.841 150 V CB 1.241 33.104 31.823 0.066 0.000 0.991 150 V HN 0.735 nan 8.190 nan 0.000 0.437 151 I N 3.958 124.612 120.570 0.140 0.000 2.377 151 I HA 0.585 4.756 4.170 0.001 0.000 0.293 151 I C 0.179 176.345 176.117 0.082 0.000 0.987 151 I CA 0.090 61.464 61.300 0.122 0.000 1.185 151 I CB 1.527 39.581 38.000 0.090 0.000 1.341 151 I HN 0.624 nan 8.210 nan 0.000 0.455 152 T N 5.423 120.038 114.554 0.102 0.000 2.916 152 T HA 0.574 4.925 4.350 0.001 0.000 0.305 152 T C -1.156 173.605 174.700 0.102 0.000 1.119 152 T CA -0.646 61.502 62.100 0.080 0.000 1.008 152 T CB 1.793 70.699 68.868 0.063 0.000 1.129 152 T HN 0.602 nan 8.240 nan 0.000 0.480 153 K N 2.708 123.152 120.400 0.072 0.000 2.601 153 K HA 0.433 4.754 4.320 0.001 0.000 0.249 153 K C -1.536 175.116 176.600 0.086 0.000 0.966 153 K CA -0.736 55.593 56.287 0.070 0.000 0.827 153 K CB 0.778 33.285 32.500 0.013 0.000 1.178 153 K HN 0.692 nan 8.250 nan 0.000 0.437 154 H N 3.063 122.154 119.070 0.035 0.000 2.533 154 H HA 0.432 4.989 4.556 0.001 0.000 0.343 154 H C -0.586 174.751 175.328 0.016 0.000 1.160 154 H CA -0.534 55.527 56.048 0.021 0.000 1.218 154 H CB 1.282 31.065 29.762 0.035 0.000 1.566 154 H HN 0.648 nan 8.280 nan 0.000 0.522 155 N N 2.643 121.274 118.700 -0.115 0.000 2.356 155 N HA -0.091 4.650 4.740 0.001 0.000 0.252 155 N C 0.151 175.785 175.510 0.206 0.000 1.241 155 N CA 0.960 54.025 53.050 0.025 0.000 0.861 155 N CB 0.165 38.607 38.487 -0.076 0.000 1.075 155 N HN 0.639 nan 8.380 nan 0.000 0.461 156 D N -0.869 119.594 120.400 0.105 0.000 2.946 156 D HA -0.161 4.479 4.640 0.001 0.000 0.202 156 D C -0.759 175.597 176.300 0.094 0.000 1.068 156 D CA 1.241 55.295 54.000 0.090 0.000 1.011 156 D CB -0.678 40.179 40.800 0.096 0.000 1.105 156 D HN 0.566 nan 8.370 nan 0.000 0.425 157 D N 0.318 120.791 120.400 0.122 0.000 2.450 157 D HA 0.329 4.970 4.640 0.001 0.000 0.238 157 D C 0.717 177.045 176.300 0.047 0.000 1.020 157 D CA -0.507 53.563 54.000 0.118 0.000 1.010 157 D CB 1.407 42.319 40.800 0.187 0.000 1.342 157 D HN 0.215 nan 8.370 nan 0.000 0.530 158 E N -0.428 119.749 120.200 -0.038 0.000 2.359 158 E HA 0.247 4.598 4.350 0.001 0.000 0.255 158 E C -0.422 175.926 176.600 -0.420 0.000 1.191 158 E CA -0.764 55.495 56.400 -0.234 0.000 0.952 158 E CB 1.103 30.615 29.700 -0.314 0.000 1.152 158 E HN 0.226 nan 8.360 nan 0.000 0.496 159 Q N 0.637 120.197 119.800 -0.400 0.000 2.256 159 Q HA 0.230 4.571 4.340 0.001 0.000 0.254 159 Q C -1.764 173.984 176.000 -0.419 0.000 0.916 159 Q CA -0.416 55.224 55.803 -0.272 0.000 0.932 159 Q CB 0.619 29.285 28.738 -0.120 0.000 1.207 159 Q HN 0.481 nan 8.270 nan 0.000 0.426 160 Y N 0.854 121.192 120.300 0.064 0.000 2.524 160 Y HA 0.702 5.253 4.550 0.002 0.000 0.344 160 Y C -0.262 175.706 175.900 0.113 0.000 1.012 160 Y CA -1.021 57.132 58.100 0.088 0.000 1.068 160 Y CB 2.183 40.700 38.460 0.096 0.000 1.249 160 Y HN 0.662 nan 8.280 nan 0.000 0.468 161 A N 1.833 124.841 122.820 0.314 0.000 2.330 161 A HA 0.532 4.853 4.320 0.001 0.000 0.313 161 A C -1.838 175.961 177.584 0.358 0.000 1.124 161 A CA -0.574 51.633 52.037 0.283 0.000 0.774 161 A CB 0.344 19.467 19.000 0.204 0.000 1.198 161 A HN 0.863 nan 8.150 nan 0.000 0.465 162 W N 2.152 123.547 121.300 0.158 0.000 2.551 162 W HA 0.662 5.323 4.660 0.002 0.000 0.330 162 W C -0.241 176.400 176.519 0.204 0.000 1.063 162 W CA -0.199 57.251 57.345 0.175 0.000 1.222 162 W CB 0.973 30.477 29.460 0.072 0.000 1.349 162 W HN 0.764 nan 8.180 nan 0.000 0.536 163 E N 3.742 123.845 120.200 -0.162 0.000 2.352 163 E HA 0.477 4.828 4.350 0.001 0.000 0.280 163 E C -1.829 174.457 176.600 -0.523 0.000 0.930 163 E CA -0.648 55.655 56.400 -0.162 0.000 0.765 163 E CB 2.142 31.861 29.700 0.032 0.000 1.219 163 E HN 0.275 nan 8.360 nan 0.000 0.434 164 S N 1.495 117.055 115.700 -0.233 0.000 2.533 164 S HA 0.351 4.822 4.470 0.001 0.000 0.271 164 S C -0.893 173.870 174.600 0.272 0.000 1.143 164 S CA -0.532 57.676 58.200 0.012 0.000 0.891 164 S CB 1.727 65.008 63.200 0.137 0.000 1.105 164 S HN 0.347 nan 8.310 nan 0.000 0.468 165 S N 2.704 118.523 115.700 0.198 0.000 2.561 165 S HA 0.633 5.104 4.470 0.001 0.000 0.245 165 S C 0.762 175.455 174.600 0.156 0.000 1.001 165 S CA 0.253 58.586 58.200 0.222 0.000 1.002 165 S CB -0.366 62.903 63.200 0.114 0.000 0.805 165 S HN 1.560 nan 8.310 nan 0.000 0.458 166 A N 1.034 123.917 122.820 0.106 0.000 5.950 166 A HA 0.149 4.470 4.320 0.001 0.000 0.259 166 A C 1.353 178.988 177.584 0.085 0.000 2.176 166 A CA 0.414 52.433 52.037 -0.031 0.000 0.709 166 A CB -1.799 17.071 19.000 -0.215 0.000 1.054 166 A HN 1.756 nan 8.150 nan 0.000 0.357 167 G N -2.301 106.521 108.800 0.035 0.000 2.155 167 G HA2 0.340 4.301 3.960 0.001 0.000 0.257 167 G HA3 0.340 4.301 3.960 0.001 0.000 0.257 167 G C 1.331 176.295 174.900 0.107 0.000 0.983 167 G CA 1.130 46.264 45.100 0.058 0.000 0.676 167 G HN 3.202 nan 8.290 nan 0.000 0.528 168 G N -2.279 106.647 108.800 0.211 0.000 2.231 168 G HA2 0.276 4.236 3.960 0.001 0.000 0.206 168 G HA3 0.276 4.236 3.960 0.001 0.000 0.206 168 G C 0.464 175.591 174.900 0.378 0.000 0.996 168 G CA 1.212 46.485 45.100 0.288 0.000 0.645 168 G HN 2.541 nan 8.290 nan 0.000 0.498 169 S N -0.471 115.396 115.700 0.280 0.000 2.618 169 S HA 0.909 5.380 4.470 0.001 0.000 0.277 169 S C -0.715 173.815 174.600 -0.116 0.000 1.138 169 S CA -0.313 57.853 58.200 -0.058 0.000 0.844 169 S CB 2.503 65.632 63.200 -0.120 0.000 1.127 169 S HN 1.704 nan 8.310 nan 0.000 0.474 170 F N -0.884 118.766 119.950 -0.501 0.000 2.629 170 F HA 0.899 5.426 4.527 0.001 0.000 0.316 170 F C -0.417 175.170 175.800 -0.355 0.000 1.081 170 F CA -0.702 56.964 58.000 -0.557 0.000 0.954 170 F CB 1.335 39.749 39.000 -0.978 0.000 1.337 170 F HN 0.807 nan 8.300 nan 0.000 0.474 171 T N -0.335 114.111 114.554 -0.181 0.000 2.912 171 T HA 0.828 5.179 4.350 0.001 0.000 0.288 171 T C -1.218 173.535 174.700 0.089 0.000 1.030 171 T CA -0.781 61.266 62.100 -0.087 0.000 1.020 171 T CB 1.689 70.516 68.868 -0.069 0.000 1.056 171 T HN 0.728 nan 8.240 nan 0.000 0.480 172 V N 2.607 122.624 119.914 0.171 0.000 2.709 172 V HA 0.840 4.961 4.120 0.001 0.000 0.308 172 V C -0.206 176.009 176.094 0.201 0.000 1.062 172 V CA -1.024 61.430 62.300 0.256 0.000 0.901 172 V CB 1.808 33.829 31.823 0.330 0.000 1.003 172 V HN 1.221 nan 8.190 nan 0.000 0.425 173 R N 1.012 121.654 120.500 0.237 0.000 2.733 173 R HA 0.600 4.940 4.340 0.001 0.000 0.272 173 R C -1.103 175.363 176.300 0.277 0.000 1.029 173 R CA -0.759 55.467 56.100 0.211 0.000 0.888 173 R CB 1.552 31.929 30.300 0.128 0.000 1.251 173 R HN 0.445 nan 8.270 nan 0.000 0.464 174 T N 0.961 115.633 114.554 0.197 0.000 2.907 174 T HA 0.113 4.464 4.350 0.001 0.000 0.298 174 T C -0.770 173.951 174.700 0.035 0.000 1.017 174 T CA 0.337 62.478 62.100 0.069 0.000 1.118 174 T CB 0.697 69.563 68.868 -0.003 0.000 0.948 174 T HN 0.523 nan 8.240 nan 0.000 0.531 175 D N 0.735 121.124 120.400 -0.018 0.000 2.391 175 D HA 0.442 5.083 4.640 0.001 0.000 0.245 175 D C 0.255 176.539 176.300 -0.028 0.000 1.069 175 D CA -0.542 53.462 54.000 0.008 0.000 0.831 175 D CB 1.058 41.882 40.800 0.041 0.000 1.204 175 D HN 0.405 nan 8.370 nan 0.000 0.503 176 T N 1.822 116.370 114.554 -0.011 0.000 3.111 176 T HA 0.238 4.589 4.350 0.001 0.000 0.284 176 T C 1.553 176.249 174.700 -0.006 0.000 0.983 176 T CA -0.015 62.074 62.100 -0.018 0.000 0.900 176 T CB 0.848 69.706 68.868 -0.016 0.000 1.132 176 T HN 0.461 nan 8.240 nan 0.000 0.531 177 G N 2.107 110.910 108.800 0.004 0.000 2.604 177 G HA2 -0.095 3.866 3.960 0.001 0.000 0.216 177 G HA3 -0.095 3.866 3.960 0.001 0.000 0.216 177 G C 0.432 175.333 174.900 0.002 0.000 1.265 177 G CA 0.648 45.752 45.100 0.008 0.000 0.804 177 G HN 0.453 nan 8.290 nan 0.000 0.579 178 E N 1.075 121.275 120.200 0.000 0.000 2.186 178 E HA 0.482 4.832 4.350 0.001 0.000 0.255 178 E C -2.707 173.886 176.600 -0.012 0.000 0.881 178 E CA -2.569 53.827 56.400 -0.007 0.000 0.752 178 E CB 1.795 31.489 29.700 -0.009 0.000 1.176 178 E HN 0.026 nan 8.360 nan 0.000 0.421 179 P HA 0.117 nan 4.420 nan 0.000 0.267 179 P C -0.606 176.682 177.300 -0.020 0.000 1.205 179 P CA 0.336 63.424 63.100 -0.021 0.000 0.765 179 P CB 0.496 32.183 31.700 -0.022 0.000 0.828 180 M N 1.636 121.223 119.600 -0.021 0.000 2.409 180 M HA 0.286 4.767 4.480 0.001 0.000 0.329 180 M C 1.773 178.058 176.300 -0.025 0.000 1.180 180 M CA -0.223 55.064 55.300 -0.022 0.000 1.053 180 M CB 1.481 34.070 32.600 -0.018 0.000 1.586 180 M HN 0.455 nan 8.290 nan 0.000 0.461 181 G N 1.302 110.084 108.800 -0.029 0.000 2.404 181 G HA2 -0.066 3.895 3.960 0.001 0.000 0.215 181 G HA3 -0.066 3.895 3.960 0.001 0.000 0.215 181 G C 0.514 175.388 174.900 -0.043 0.000 1.174 181 G CA 0.605 45.685 45.100 -0.034 0.000 0.780 181 G HN 0.640 nan 8.290 nan 0.000 0.537 182 R N -2.086 118.382 120.500 -0.053 0.000 2.725 182 R HA 0.489 4.830 4.340 0.001 0.000 0.254 182 R C -0.434 175.822 176.300 -0.074 0.000 1.076 182 R CA 0.280 56.339 56.100 -0.067 0.000 0.940 182 R CB 0.472 30.714 30.300 -0.097 0.000 1.260 182 R HN 0.944 nan 8.270 nan 0.000 0.466 183 G N 0.840 109.602 108.800 -0.063 0.000 2.280 183 G HA2 0.041 4.002 3.960 0.001 0.000 0.277 183 G HA3 0.041 4.002 3.960 0.001 0.000 0.277 183 G C -1.512 173.367 174.900 -0.035 0.000 1.288 183 G CA -0.326 44.734 45.100 -0.066 0.000 1.075 183 G HN 0.598 nan 8.290 nan 0.000 0.480 184 T N 0.442 114.973 114.554 -0.037 0.000 2.952 184 T HA 0.620 4.971 4.350 0.001 0.000 0.305 184 T C -0.754 173.941 174.700 -0.008 0.000 1.064 184 T CA -0.553 61.534 62.100 -0.023 0.000 1.008 184 T CB 1.922 70.760 68.868 -0.050 0.000 1.078 184 T HN 0.721 nan 8.240 nan 0.000 0.459 185 K N 2.879 123.286 120.400 0.012 0.000 2.450 185 K HA 0.612 4.933 4.320 0.001 0.000 0.257 185 K C -1.352 175.275 176.600 0.045 0.000 0.953 185 K CA -0.592 55.708 56.287 0.023 0.000 0.844 185 K CB 1.071 33.584 32.500 0.023 0.000 1.103 185 K HN 0.365 nan 8.250 nan 0.000 0.429 186 V N 6.755 126.696 119.914 0.044 0.000 2.333 186 V HA 0.332 4.453 4.120 0.001 0.000 0.274 186 V C 0.011 176.124 176.094 0.032 0.000 1.028 186 V CA -0.631 61.710 62.300 0.068 0.000 0.851 186 V CB 0.888 32.756 31.823 0.075 0.000 1.000 186 V HN 0.693 nan 8.190 nan 0.000 0.456 187 I N 6.450 127.042 120.570 0.037 0.000 2.307 187 I HA 0.353 4.524 4.170 0.001 0.000 0.289 187 I C -0.328 175.710 176.117 -0.130 0.000 1.021 187 I CA -0.264 60.998 61.300 -0.063 0.000 1.224 187 I CB 1.082 39.041 38.000 -0.068 0.000 1.376 187 I HN 0.368 nan 8.210 nan 0.000 0.470 188 L N 6.399 127.517 121.223 -0.176 0.000 2.255 188 L HA 0.331 4.672 4.340 0.001 0.000 0.289 188 L C 0.083 176.811 176.870 -0.237 0.000 1.046 188 L CA -0.538 54.190 54.840 -0.186 0.000 0.816 188 L CB 0.104 42.044 42.059 -0.197 0.000 1.197 188 L HN 0.506 nan 8.230 nan 0.000 0.427 189 H N 5.460 124.503 119.070 -0.045 0.000 2.911 189 H HA 0.272 4.829 4.556 0.001 0.000 0.273 189 H C -0.056 175.250 175.328 -0.037 0.000 1.157 189 H CA -0.422 55.616 56.048 -0.015 0.000 1.402 189 H CB 0.775 30.546 29.762 0.016 0.000 1.463 189 H HN 0.445 nan 8.280 nan 0.000 0.475 190 L N 3.054 124.296 121.223 0.031 0.000 2.439 190 L HA 0.104 4.444 4.340 0.001 0.000 0.269 190 L C 0.902 177.792 176.870 0.034 0.000 1.179 190 L CA -0.255 54.583 54.840 -0.003 0.000 0.828 190 L CB 0.646 42.708 42.059 0.005 0.000 1.106 190 L HN 0.399 nan 8.230 nan 0.000 0.467 191 K N 1.488 121.901 120.400 0.022 0.000 2.380 191 K HA -0.063 4.257 4.320 0.001 0.000 0.267 191 K C 0.994 177.623 176.600 0.048 0.000 0.990 191 K CA -0.034 56.280 56.287 0.044 0.000 0.946 191 K CB 0.624 33.152 32.500 0.047 0.000 0.937 191 K HN 0.554 nan 8.250 nan 0.000 0.491 192 E N 1.681 121.910 120.200 0.048 0.000 2.118 192 E HA -0.246 4.105 4.350 0.001 0.000 0.195 192 E C 0.746 177.371 176.600 0.042 0.000 0.992 192 E CA 1.815 58.241 56.400 0.043 0.000 0.804 192 E CB 0.139 29.863 29.700 0.039 0.000 0.741 192 E HN 0.649 nan 8.360 nan 0.000 0.458 193 D N -0.648 119.782 120.400 0.050 0.000 2.325 193 D HA -0.069 4.572 4.640 0.001 0.000 0.225 193 D C 0.609 176.943 176.300 0.057 0.000 1.096 193 D CA 0.150 54.181 54.000 0.051 0.000 0.844 193 D CB 0.219 41.056 40.800 0.062 0.000 0.925 193 D HN 0.091 nan 8.370 nan 0.000 0.513 194 Q N 0.138 119.978 119.800 0.068 0.000 2.157 194 Q HA 0.097 4.438 4.340 0.001 0.000 0.229 194 Q C 0.982 177.038 176.000 0.092 0.000 0.827 194 Q CA 0.198 56.069 55.803 0.114 0.000 1.055 194 Q CB 0.690 29.521 28.738 0.156 0.000 1.157 194 Q HN 0.457 nan 8.270 nan 0.000 0.482 195 T N -2.579 111.991 114.554 0.027 0.000 3.160 195 T HA -0.095 4.256 4.350 0.001 0.000 0.257 195 T C 1.446 176.123 174.700 -0.039 0.000 1.147 195 T CA 0.739 62.850 62.100 0.019 0.000 1.064 195 T CB -0.011 68.866 68.868 0.016 0.000 0.949 195 T HN 0.487 nan 8.240 nan 0.000 0.526 196 E N 0.387 120.491 120.200 -0.161 0.000 2.209 196 E HA -0.218 4.133 4.350 0.001 0.000 0.196 196 E C 0.885 177.313 176.600 -0.286 0.000 0.993 196 E CA 0.965 57.203 56.400 -0.269 0.000 0.819 196 E CB -0.729 28.723 29.700 -0.413 0.000 0.745 196 E HN 0.645 nan 8.360 nan 0.000 0.477 197 Y N 0.770 121.117 120.300 0.078 0.000 2.553 197 Y HA 0.171 4.722 4.550 0.001 0.000 0.303 197 Y C 1.571 177.526 175.900 0.092 0.000 1.194 197 Y CA 0.306 58.480 58.100 0.123 0.000 1.305 197 Y CB 0.069 38.660 38.460 0.219 0.000 1.045 197 Y HN 0.045 nan 8.280 nan 0.000 0.514 198 L N -0.678 120.619 121.223 0.123 0.000 2.585 198 L HA 0.105 4.446 4.340 0.001 0.000 0.226 198 L C 0.431 177.334 176.870 0.056 0.000 1.113 198 L CA 0.126 55.019 54.840 0.088 0.000 0.876 198 L CB 0.076 42.170 42.059 0.059 0.000 1.072 198 L HN -0.016 nan 8.230 nan 0.000 0.468 199 E N 0.839 121.059 120.200 0.034 0.000 2.283 199 E HA -0.009 4.342 4.350 0.001 0.000 0.278 199 E C 0.563 177.179 176.600 0.026 0.000 1.027 199 E CA -0.028 56.382 56.400 0.016 0.000 0.843 199 E CB 1.802 31.495 29.700 -0.011 0.000 1.062 199 E HN 0.140 nan 8.360 nan 0.000 0.401 200 E N 4.019 124.230 120.200 0.018 0.000 2.097 200 E HA -0.271 4.080 4.350 0.001 0.000 0.196 200 E C 1.771 178.377 176.600 0.009 0.000 1.000 200 E CA 1.657 58.065 56.400 0.013 0.000 0.804 200 E CB 0.133 29.833 29.700 0.001 0.000 0.740 200 E HN 0.478 nan 8.360 nan 0.000 0.454 201 R N 0.123 120.625 120.500 0.003 0.000 2.091 201 R HA -0.171 4.170 4.340 0.001 0.000 0.238 201 R C 2.395 178.699 176.300 0.008 0.000 1.136 201 R CA 1.613 57.712 56.100 -0.001 0.000 0.959 201 R CB -0.504 29.792 30.300 -0.007 0.000 0.856 201 R HN 0.003 nan 8.270 nan 0.000 0.437 202 R N 1.218 121.726 120.500 0.014 0.000 2.062 202 R HA 0.093 4.434 4.340 0.001 0.000 0.229 202 R C 2.245 178.594 176.300 0.080 0.000 1.128 202 R CA 1.337 57.457 56.100 0.033 0.000 0.960 202 R CB -0.391 29.904 30.300 -0.008 0.000 0.855 202 R HN 0.329 nan 8.270 nan 0.000 0.432 203 I N 0.580 121.200 120.570 0.083 0.000 2.179 203 I HA -0.300 3.871 4.170 0.001 0.000 0.242 203 I C 2.115 178.253 176.117 0.036 0.000 1.088 203 I CA 1.541 62.889 61.300 0.081 0.000 1.357 203 I CB -0.259 37.785 38.000 0.073 0.000 1.051 203 I HN 0.175 nan 8.210 nan 0.000 0.409 204 K N 0.800 121.210 120.400 0.017 0.000 2.057 204 K HA -0.229 4.092 4.320 0.001 0.000 0.207 204 K C 2.013 178.607 176.600 -0.009 0.000 1.049 204 K CA 1.940 58.223 56.287 -0.005 0.000 0.931 204 K CB -0.222 32.269 32.500 -0.015 0.000 0.714 204 K HN 0.531 nan 8.250 nan 0.000 0.440 205 E N 0.920 121.121 120.200 0.002 0.000 2.150 205 E HA -0.161 4.190 4.350 0.001 0.000 0.193 205 E C 1.934 178.532 176.600 -0.003 0.000 0.985 205 E CA 0.992 57.388 56.400 -0.008 0.000 0.814 205 E CB -0.301 29.400 29.700 0.002 0.000 0.752 205 E HN 0.282 nan 8.360 nan 0.000 0.466 206 I N 1.289 121.883 120.570 0.041 0.000 2.353 206 I HA -0.195 3.976 4.170 0.001 0.000 0.248 206 I C 2.388 178.534 176.117 0.048 0.000 1.119 206 I CA 0.565 61.917 61.300 0.088 0.000 1.417 206 I CB -0.049 38.009 38.000 0.096 0.000 1.078 206 I HN 0.021 nan 8.210 nan 0.000 0.421 207 V N 1.100 121.014 119.914 0.001 0.000 2.358 207 V HA -0.298 3.823 4.120 0.001 0.000 0.246 207 V C 2.533 178.596 176.094 -0.052 0.000 1.047 207 V CA 1.904 64.192 62.300 -0.021 0.000 1.035 207 V CB -0.665 31.142 31.823 -0.026 0.000 0.658 207 V HN 0.415 nan 8.190 nan 0.000 0.452 208 K N 0.339 120.698 120.400 -0.068 0.000 2.097 208 K HA -0.252 4.069 4.320 0.001 0.000 0.206 208 K C 2.249 178.758 176.600 -0.151 0.000 1.049 208 K CA 1.911 58.135 56.287 -0.105 0.000 0.933 208 K CB -0.099 32.349 32.500 -0.087 0.000 0.717 208 K HN 0.401 nan 8.250 nan 0.000 0.442 209 K N -0.973 119.318 120.400 -0.181 0.000 2.116 209 K HA -0.091 4.230 4.320 0.001 0.000 0.203 209 K C 1.505 177.865 176.600 -0.400 0.000 1.052 209 K CA 1.084 57.172 56.287 -0.332 0.000 0.952 209 K CB 0.175 32.389 32.500 -0.476 0.000 0.729 209 K HN 0.289 nan 8.250 nan 0.000 0.446 210 H N -1.708 117.330 119.070 -0.053 0.000 2.855 210 H HA 0.255 4.812 4.556 0.001 0.000 0.259 210 H C 0.387 175.699 175.328 -0.026 0.000 0.972 210 H CA 0.279 56.308 56.048 -0.033 0.000 1.213 210 H CB 1.283 31.014 29.762 -0.051 0.000 1.451 210 H HN 0.010 nan 8.280 nan 0.000 0.484 211 S N 0.799 116.519 115.700 0.034 0.000 2.741 211 S HA 0.049 4.520 4.470 0.001 0.000 0.247 211 S C 1.520 176.079 174.600 -0.068 0.000 1.050 211 S CA -0.206 58.003 58.200 0.015 0.000 1.025 211 S CB 1.201 64.408 63.200 0.010 0.000 0.897 211 S HN 0.308 nan 8.310 nan 0.000 0.508 212 Q N 0.465 120.134 119.800 -0.220 0.000 2.291 212 Q HA 0.049 4.390 4.340 0.001 0.000 0.205 212 Q C 0.210 175.943 176.000 -0.445 0.000 0.970 212 Q CA 1.469 57.025 55.803 -0.412 0.000 0.876 212 Q CB -0.062 28.279 28.738 -0.663 0.000 0.935 212 Q HN 0.559 nan 8.270 nan 0.000 0.455 213 F N -0.078 119.868 119.950 -0.006 0.000 2.641 213 F HA 0.246 4.774 4.527 0.001 0.000 0.302 213 F C 0.107 175.900 175.800 -0.012 0.000 1.098 213 F CA -0.506 57.486 58.000 -0.013 0.000 1.318 213 F CB 0.417 39.411 39.000 -0.011 0.000 1.035 213 F HN -0.030 nan 8.300 nan 0.000 0.551 214 I N 0.865 121.502 120.570 0.112 0.000 2.533 214 I HA 0.084 4.255 4.170 0.001 0.000 0.284 214 I C 1.496 177.634 176.117 0.035 0.000 1.109 214 I CA 0.180 61.539 61.300 0.099 0.000 1.412 214 I CB 0.486 38.550 38.000 0.106 0.000 1.396 214 I HN 0.192 nan 8.210 nan 0.000 0.543 215 G N 6.615 115.378 108.800 -0.061 0.000 3.440 215 G HA2 0.153 4.114 3.960 0.001 0.000 0.263 215 G HA3 0.153 4.114 3.960 0.001 0.000 0.263 215 G C -0.210 174.360 174.900 -0.549 0.000 1.236 215 G CA 0.081 45.015 45.100 -0.276 0.000 0.927 215 G HN 0.476 nan 8.290 nan 0.000 0.530 216 Y N -0.950 119.372 120.300 0.036 0.000 2.545 216 Y HA 0.441 4.992 4.550 0.002 0.000 0.348 216 Y C -2.242 173.688 175.900 0.048 0.000 1.002 216 Y CA -2.754 55.373 58.100 0.046 0.000 1.039 216 Y CB 1.712 40.202 38.460 0.051 0.000 1.271 216 Y HN -0.095 nan 8.280 nan 0.000 0.467 217 P HA 0.165 nan 4.420 nan 0.000 0.265 217 P C -0.855 176.525 177.300 0.133 0.000 1.193 217 P CA 0.489 63.671 63.100 0.136 0.000 0.765 217 P CB 0.433 32.213 31.700 0.134 0.000 0.823 218 I N 2.459 123.069 120.570 0.067 0.000 2.389 218 I HA 0.311 4.482 4.170 0.001 0.000 0.288 218 I C -0.033 176.084 176.117 -0.001 0.000 0.999 218 I CA -0.241 61.087 61.300 0.048 0.000 1.129 218 I CB 1.905 39.925 38.000 0.034 0.000 1.288 218 I HN 0.174 nan 8.210 nan 0.000 0.444 219 T N 6.579 121.132 114.554 -0.003 0.000 2.848 219 T HA 0.434 4.785 4.350 0.001 0.000 0.285 219 T C -0.669 173.990 174.700 -0.070 0.000 0.995 219 T CA -0.454 61.589 62.100 -0.094 0.000 0.970 219 T CB 1.930 70.709 68.868 -0.149 0.000 0.976 219 T HN 0.244 nan 8.240 nan 0.000 0.441 220 L N 3.651 124.772 121.223 -0.170 0.000 2.292 220 L HA 0.654 4.995 4.340 0.001 0.000 0.284 220 L C -1.539 175.173 176.870 -0.264 0.000 1.065 220 L CA -0.232 54.550 54.840 -0.097 0.000 0.806 220 L CB -0.060 41.953 42.059 -0.076 0.000 1.175 220 L HN 0.582 nan 8.230 nan 0.000 0.431 221 F N 4.998 124.937 119.950 -0.018 0.000 2.434 221 F HA 0.392 4.919 4.527 0.002 0.000 0.355 221 F C -0.181 175.616 175.800 -0.005 0.000 1.115 221 F CA -0.873 57.117 58.000 -0.015 0.000 1.010 221 F CB 1.611 40.600 39.000 -0.019 0.000 1.234 221 F HN 0.079 nan 8.300 nan 0.000 0.439 222 V N 3.132 123.118 119.914 0.119 0.000 2.427 222 V HA 0.091 4.212 4.120 0.001 0.000 0.268 222 V C 0.182 176.329 176.094 0.089 0.000 1.046 222 V CA -0.411 61.938 62.300 0.083 0.000 0.970 222 V CB 0.942 32.789 31.823 0.039 0.000 1.001 222 V HN 0.699 nan 8.190 nan 0.000 0.476 223 E N 5.704 125.951 120.200 0.078 0.000 2.174 223 E HA 0.459 4.810 4.350 0.001 0.000 0.282 223 E C -0.801 175.825 176.600 0.043 0.000 0.992 223 E CA -0.699 55.737 56.400 0.061 0.000 0.803 223 E CB 0.798 30.527 29.700 0.048 0.000 1.090 223 E HN 0.628 nan 8.360 nan 0.000 0.396 224 K N 3.738 124.160 120.400 0.038 0.000 2.541 224 K HA 0.169 4.490 4.320 0.001 0.000 0.250 224 K C -1.113 175.502 176.600 0.025 0.000 0.950 224 K CA -0.896 55.408 56.287 0.029 0.000 0.805 224 K CB 1.840 34.356 32.500 0.027 0.000 1.166 224 K HN 0.394 nan 8.250 nan 0.000 0.430 225 E N 4.121 124.334 120.200 0.022 0.000 2.290 225 E HA 0.157 4.508 4.350 0.001 0.000 0.277 225 E C -0.714 175.897 176.600 0.018 0.000 1.035 225 E CA -0.164 56.248 56.400 0.019 0.000 0.873 225 E CB 0.510 30.221 29.700 0.019 0.000 1.029 225 E HN 0.421 nan 8.360 nan 0.000 0.419 226 L N 0.000 121.233 121.223 0.016 0.000 2.949 226 L HA 0.000 4.341 4.340 0.001 0.000 0.249 226 L CA 0.000 54.849 54.840 0.015 0.000 0.813 226 L CB 0.000 42.068 42.059 0.014 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502