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 1yg6_1_J DATA FIRST_RESID 10 DATA SEQUENCE TSRGERSFDI YSRLLKERVI FLTGQVEDHM ANLIVAQMLF LEAENPEKDI DATA SEQUENCE YLYINSPGGV ITAGMSIYDT MQFIKPDVST ICMGQAASMG AFLLTAGAKG DATA SEQUENCE KRFCLPNSRV MIHQPLGGYQ GQATDIEIHA REILKVKGRM NELMALHTGQ DATA SEQUENCE SLEQIERDTE RDRFLSAPEA VEYGLVDSIL THRN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.678 174.700 -0.037 0.000 1.109 10 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 10 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 11 S N 1.558 117.229 115.700 -0.050 0.000 3.600 11 S HA -0.035 4.435 4.470 -0.001 0.000 0.695 11 S C 0.350 174.918 174.600 -0.053 0.000 0.535 11 S CA 0.540 58.695 58.200 -0.076 0.000 1.453 11 S CB -0.612 62.506 63.200 -0.137 0.000 0.928 11 S HN 0.909 nan 8.310 nan 0.000 1.029 12 R N 1.679 122.154 120.500 -0.042 0.000 4.650 12 R HA 0.596 4.936 4.340 -0.001 0.000 0.128 12 R C 0.786 177.061 176.300 -0.042 0.000 1.329 12 R CA -0.098 55.986 56.100 -0.026 0.000 0.975 12 R CB -0.327 29.961 30.300 -0.019 0.000 1.371 12 R HN 1.510 nan 8.270 nan 0.000 0.424 13 G N 2.346 111.118 108.800 -0.046 0.000 3.137 13 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.686 13 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.686 13 G C -0.882 173.982 174.900 -0.061 0.000 0.988 13 G CA -0.567 44.504 45.100 -0.048 0.000 0.789 13 G HN 0.234 nan 8.290 nan 0.000 0.544 14 E N 0.621 120.786 120.200 -0.058 0.000 2.214 14 E HA 0.305 4.654 4.350 -0.001 0.000 0.291 14 E C 1.291 177.849 176.600 -0.070 0.000 1.137 14 E CA 0.481 56.840 56.400 -0.069 0.000 1.175 14 E CB 0.325 29.993 29.700 -0.053 0.000 1.071 14 E HN 0.611 nan 8.360 nan 0.000 0.467 15 R N -0.064 120.382 120.500 -0.089 0.000 2.771 15 R HA 0.134 4.474 4.340 -0.001 0.000 0.177 15 R C 0.138 176.372 176.300 -0.110 0.000 0.937 15 R CA 1.068 57.125 56.100 -0.072 0.000 1.536 15 R CB 0.373 30.651 30.300 -0.038 0.000 1.696 15 R HN 0.351 nan 8.270 nan 0.000 0.550 16 S N -2.393 113.203 115.700 -0.174 0.000 3.856 16 S HA 0.407 4.877 4.470 -0.001 0.000 0.290 16 S C -0.383 173.929 174.600 -0.479 0.000 1.095 16 S CA -0.627 57.371 58.200 -0.336 0.000 1.307 16 S CB -0.015 63.169 63.200 -0.028 0.000 1.721 16 S HN -0.074 nan 8.310 nan 0.000 0.462 17 F N 3.136 123.092 119.950 0.010 0.000 2.773 17 F HA 0.463 4.989 4.527 -0.001 0.000 0.189 17 F C 1.262 177.061 175.800 -0.002 0.000 1.212 17 F CA 0.172 58.175 58.000 0.005 0.000 0.950 17 F CB -0.663 38.342 39.000 0.009 0.000 2.157 17 F HN 0.736 nan 8.300 nan 0.000 0.590 18 D N 0.938 121.484 120.400 0.243 0.000 2.346 18 D HA -0.109 4.530 4.640 -0.001 0.000 0.236 18 D C 1.183 177.518 176.300 0.057 0.000 1.259 18 D CA -0.044 54.019 54.000 0.105 0.000 0.898 18 D CB 0.629 41.493 40.800 0.106 0.000 1.178 18 D HN 0.560 nan 8.370 nan 0.000 0.457 19 I N 0.098 120.624 120.570 -0.073 0.000 2.394 19 I HA -0.289 3.880 4.170 -0.001 0.000 0.251 19 I C 1.595 177.644 176.117 -0.113 0.000 1.136 19 I CA 0.862 62.069 61.300 -0.155 0.000 1.425 19 I CB -0.077 37.731 38.000 -0.320 0.000 1.079 19 I HN 0.318 nan 8.210 nan 0.000 0.425 20 Y N 0.326 120.661 120.300 0.058 0.000 2.293 20 Y HA -0.155 4.395 4.550 -0.001 0.000 0.291 20 Y C 2.845 178.827 175.900 0.137 0.000 1.137 20 Y CA 1.206 59.373 58.100 0.111 0.000 1.202 20 Y CB -0.834 37.676 38.460 0.083 0.000 0.990 20 Y HN 0.122 nan 8.280 nan 0.000 0.537 21 S N -0.338 115.513 115.700 0.250 0.000 2.402 21 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 21 S C 2.063 176.791 174.600 0.213 0.000 1.021 21 S CA 1.210 59.528 58.200 0.198 0.000 0.974 21 S CB -0.186 63.124 63.200 0.183 0.000 0.800 21 S HN 0.282 nan 8.310 nan 0.000 0.484 22 R N 1.825 122.438 120.500 0.188 0.000 2.092 22 R HA 0.135 4.475 4.340 -0.001 0.000 0.231 22 R C 1.834 178.226 176.300 0.153 0.000 1.119 22 R CA 1.332 57.521 56.100 0.149 0.000 0.970 22 R CB -0.873 29.478 30.300 0.084 0.000 0.864 22 R HN 0.396 nan 8.270 nan 0.000 0.440 23 L N 0.052 121.386 121.223 0.185 0.000 2.217 23 L HA -0.036 4.304 4.340 -0.001 0.000 0.211 23 L C 2.031 179.028 176.870 0.212 0.000 1.107 23 L CA 0.338 55.302 54.840 0.207 0.000 0.783 23 L CB -0.413 41.831 42.059 0.309 0.000 0.919 23 L HN 0.207 nan 8.230 nan 0.000 0.442 24 L N 0.423 121.785 121.223 0.232 0.000 2.131 24 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 24 L C 2.422 179.429 176.870 0.228 0.000 1.092 24 L CA 1.675 56.649 54.840 0.224 0.000 0.759 24 L CB -0.468 41.716 42.059 0.207 0.000 0.903 24 L HN 0.032 nan 8.230 nan 0.000 0.435 25 K N -0.080 120.446 120.400 0.210 0.000 2.209 25 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 25 K C 1.671 178.365 176.600 0.158 0.000 1.048 25 K CA 1.252 57.657 56.287 0.196 0.000 0.940 25 K CB -0.083 32.518 32.500 0.168 0.000 0.729 25 K HN 0.323 nan 8.250 nan 0.000 0.451 26 E N 0.428 120.718 120.200 0.150 0.000 2.465 26 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 26 E C -0.431 176.272 176.600 0.173 0.000 1.053 26 E CA 0.039 56.519 56.400 0.133 0.000 0.869 26 E CB 0.175 29.939 29.700 0.106 0.000 0.977 26 E HN 0.234 nan 8.360 nan 0.000 0.483 27 R N -0.772 119.836 120.500 0.181 0.000 3.656 27 R HA -0.124 4.215 4.340 -0.001 0.000 0.297 27 R C -0.531 175.905 176.300 0.227 0.000 1.166 27 R CA 0.307 56.520 56.100 0.187 0.000 0.799 27 R CB -2.369 28.030 30.300 0.166 0.000 1.285 27 R HN -0.090 nan 8.270 nan 0.000 0.477 28 V N 1.904 121.931 119.914 0.189 0.000 2.398 28 V HA 0.551 4.670 4.120 -0.001 0.000 0.286 28 V C 0.557 176.663 176.094 0.020 0.000 1.026 28 V CA -0.414 61.959 62.300 0.122 0.000 0.868 28 V CB 1.944 33.809 31.823 0.070 0.000 0.982 28 V HN 0.141 nan 8.190 nan 0.000 0.443 29 I N 4.350 124.880 120.570 -0.067 0.000 2.608 29 I HA 0.525 4.695 4.170 -0.001 0.000 0.295 29 I C -1.148 174.845 176.117 -0.207 0.000 1.049 29 I CA -0.421 60.850 61.300 -0.048 0.000 1.063 29 I CB 2.273 40.295 38.000 0.037 0.000 1.248 29 I HN 0.398 nan 8.210 nan 0.000 0.424 30 F N 5.780 125.787 119.950 0.095 0.000 2.458 30 F HA 0.476 5.003 4.527 -0.001 0.000 0.336 30 F C -0.350 175.466 175.800 0.027 0.000 1.114 30 F CA -0.754 57.290 58.000 0.074 0.000 0.987 30 F CB 1.630 40.616 39.000 -0.022 0.000 1.130 30 F HN 0.150 nan 8.300 nan 0.000 0.458 31 L N 3.872 125.231 121.223 0.226 0.000 2.318 31 L HA 0.604 4.944 4.340 -0.001 0.000 0.277 31 L C -0.705 176.254 176.870 0.149 0.000 1.008 31 L CA -0.051 54.874 54.840 0.142 0.000 0.846 31 L CB 0.757 42.883 42.059 0.112 0.000 1.220 31 L HN 0.562 nan 8.230 nan 0.000 0.423 32 T N 3.587 118.204 114.554 0.104 0.000 2.848 32 T HA 0.846 5.195 4.350 -0.001 0.000 0.285 32 T C 0.030 174.762 174.700 0.054 0.000 0.995 32 T CA -0.079 62.072 62.100 0.083 0.000 0.970 32 T CB 1.523 70.423 68.868 0.053 0.000 0.976 32 T HN 1.107 nan 8.240 nan 0.000 0.441 33 G N 2.747 111.579 108.800 0.054 0.000 2.660 33 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.215 33 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.215 33 G C -0.536 174.390 174.900 0.044 0.000 1.345 33 G CA -0.547 44.578 45.100 0.043 0.000 0.877 33 G HN 1.010 nan 8.290 nan 0.000 0.549 34 Q N -0.744 119.079 119.800 0.038 0.000 2.352 34 Q HA 0.543 4.882 4.340 -0.001 0.000 0.260 34 Q C 0.108 176.131 176.000 0.039 0.000 0.976 34 Q CA -0.645 55.180 55.803 0.038 0.000 0.881 34 Q CB 1.506 30.265 28.738 0.034 0.000 1.235 34 Q HN 0.667 nan 8.270 nan 0.000 0.419 35 V N 3.073 123.010 119.914 0.038 0.000 2.488 35 V HA 0.171 4.291 4.120 -0.001 0.000 0.277 35 V C -0.110 176.000 176.094 0.027 0.000 1.046 35 V CA 0.013 62.335 62.300 0.036 0.000 0.986 35 V CB 0.102 31.947 31.823 0.038 0.000 0.989 35 V HN 1.001 nan 8.190 nan 0.000 0.475 36 E N 2.045 122.261 120.200 0.026 0.000 2.445 36 E HA 0.420 4.769 4.350 -0.001 0.000 0.279 36 E C -0.086 176.509 176.600 -0.008 0.000 1.018 36 E CA -0.793 55.617 56.400 0.016 0.000 0.816 36 E CB 0.650 30.373 29.700 0.037 0.000 1.356 36 E HN 0.179 nan 8.360 nan 0.000 0.462 37 D N -0.194 120.169 120.400 -0.062 0.000 2.126 37 D HA -0.217 4.423 4.640 -0.001 0.000 0.190 37 D C 1.384 177.555 176.300 -0.215 0.000 1.001 37 D CA 1.869 55.767 54.000 -0.170 0.000 0.841 37 D CB -0.182 40.440 40.800 -0.298 0.000 0.949 37 D HN 0.476 nan 8.370 nan 0.000 0.446 38 H N -0.188 118.888 119.070 0.009 0.000 2.326 38 H HA -0.051 4.505 4.556 -0.001 0.000 0.301 38 H C 2.313 177.646 175.328 0.007 0.000 1.081 38 H CA 1.597 57.648 56.048 0.007 0.000 1.334 38 H CB -0.293 29.471 29.762 0.004 0.000 1.385 38 H HN 0.277 nan 8.280 nan 0.000 0.504 39 M N 0.453 120.117 119.600 0.107 0.000 2.229 39 M HA 0.109 4.589 4.480 -0.001 0.000 0.264 39 M C 2.439 178.765 176.300 0.043 0.000 1.063 39 M CA 1.766 57.103 55.300 0.062 0.000 1.114 39 M CB -0.447 32.182 32.600 0.049 0.000 1.387 39 M HN 0.065 nan 8.290 nan 0.000 0.420 40 A N 0.842 123.680 122.820 0.030 0.000 1.898 40 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 40 A C 2.223 179.820 177.584 0.022 0.000 1.181 40 A CA 1.928 53.980 52.037 0.025 0.000 0.620 40 A CB -1.135 17.872 19.000 0.012 0.000 0.819 40 A HN 0.635 nan 8.150 nan 0.000 0.442 41 N N -0.047 118.657 118.700 0.007 0.000 2.166 41 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 41 N C 1.499 177.027 175.510 0.031 0.000 1.019 41 N CA 1.524 54.581 53.050 0.011 0.000 0.856 41 N CB -0.483 38.003 38.487 -0.002 0.000 0.993 41 N HN 0.309 nan 8.380 nan 0.000 0.426 42 L N 0.398 121.644 121.223 0.038 0.000 2.083 42 L HA 0.064 4.403 4.340 -0.001 0.000 0.209 42 L C 2.021 178.913 176.870 0.038 0.000 1.083 42 L CA 1.234 56.094 54.840 0.034 0.000 0.752 42 L CB -0.409 41.667 42.059 0.028 0.000 0.899 42 L HN 0.218 nan 8.230 nan 0.000 0.433 43 I N -2.076 118.519 120.570 0.043 0.000 2.252 43 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 43 I C 2.281 178.432 176.117 0.057 0.000 1.102 43 I CA 0.829 62.160 61.300 0.052 0.000 1.385 43 I CB -0.279 37.752 38.000 0.053 0.000 1.064 43 I HN 0.011 nan 8.210 nan 0.000 0.414 44 V N 1.009 120.953 119.914 0.051 0.000 2.332 44 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 44 V C 2.707 178.843 176.094 0.069 0.000 1.055 44 V CA 2.081 64.414 62.300 0.055 0.000 1.038 44 V CB -1.030 30.817 31.823 0.040 0.000 0.651 44 V HN 0.508 nan 8.190 nan 0.000 0.450 45 A N -0.913 121.944 122.820 0.063 0.000 1.902 45 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 45 A C 2.169 179.822 177.584 0.115 0.000 1.181 45 A CA 1.993 54.075 52.037 0.075 0.000 0.623 45 A CB -0.480 18.547 19.000 0.045 0.000 0.818 45 A HN 0.632 nan 8.150 nan 0.000 0.443 46 Q N -1.026 118.835 119.800 0.101 0.000 2.084 46 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 46 Q C 2.210 178.321 176.000 0.185 0.000 0.978 46 Q CA 1.662 57.555 55.803 0.150 0.000 0.844 46 Q CB -0.271 28.533 28.738 0.111 0.000 0.898 46 Q HN 0.712 nan 8.270 nan 0.000 0.426 47 M N 0.120 119.791 119.600 0.120 0.000 2.117 47 M HA -0.177 4.303 4.480 -0.001 0.000 0.262 47 M C 2.060 178.415 176.300 0.091 0.000 1.065 47 M CA 1.380 56.733 55.300 0.089 0.000 1.114 47 M CB -0.212 32.426 32.600 0.062 0.000 1.361 47 M HN 0.229 nan 8.290 nan 0.000 0.408 48 L N -1.102 120.191 121.223 0.117 0.000 2.093 48 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 48 L C 2.480 179.416 176.870 0.110 0.000 1.085 48 L CA 1.014 55.921 54.840 0.112 0.000 0.755 48 L CB -0.699 41.433 42.059 0.122 0.000 0.904 48 L HN 0.229 nan 8.230 nan 0.000 0.435 49 F N 0.952 120.920 119.950 0.030 0.000 2.075 49 F HA -0.208 4.319 4.527 -0.001 0.000 0.297 49 F C 2.191 178.005 175.800 0.024 0.000 1.113 49 F CA 1.531 59.546 58.000 0.026 0.000 1.218 49 F CB -0.296 38.720 39.000 0.026 0.000 0.984 49 F HN -0.148 nan 8.300 nan 0.000 0.472 50 L N 0.262 121.409 121.223 -0.126 0.000 2.079 50 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 50 L C 2.574 179.326 176.870 -0.196 0.000 1.081 50 L CA 1.959 56.674 54.840 -0.208 0.000 0.752 50 L CB -0.925 41.133 42.059 -0.002 0.000 0.896 50 L HN 0.323 nan 8.230 nan 0.000 0.433 51 E N 0.543 120.673 120.200 -0.116 0.000 2.110 51 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 51 E C 2.198 178.722 176.600 -0.127 0.000 0.988 51 E CA 1.189 57.527 56.400 -0.103 0.000 0.804 51 E CB 0.048 29.710 29.700 -0.064 0.000 0.745 51 E HN 0.460 nan 8.360 nan 0.000 0.458 52 A N 1.050 123.780 122.820 -0.150 0.000 1.930 52 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 52 A C 1.960 179.425 177.584 -0.198 0.000 1.175 52 A CA 1.329 53.281 52.037 -0.143 0.000 0.627 52 A CB -0.387 18.548 19.000 -0.109 0.000 0.815 52 A HN 0.303 nan 8.150 nan 0.000 0.443 53 E N -1.004 118.995 120.200 -0.334 0.000 2.072 53 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 53 E C -0.083 176.419 176.600 -0.163 0.000 0.985 53 E CA 0.817 57.037 56.400 -0.301 0.000 0.801 53 E CB 0.097 29.530 29.700 -0.445 0.000 0.750 53 E HN 0.495 nan 8.360 nan 0.000 0.452 54 N N -1.274 117.339 118.700 -0.145 0.000 2.976 54 N HA 0.035 4.775 4.740 -0.001 0.000 0.249 54 N C -2.581 172.874 175.510 -0.091 0.000 1.258 54 N CA -0.878 52.115 53.050 -0.094 0.000 0.864 54 N CB 1.391 39.837 38.487 -0.068 0.000 1.551 54 N HN -0.200 nan 8.380 nan 0.000 0.607 55 P HA 0.020 nan 4.420 nan 0.000 0.239 55 P C 0.391 177.641 177.300 -0.083 0.000 1.184 55 P CA 0.825 63.871 63.100 -0.090 0.000 0.760 55 P CB 0.732 32.378 31.700 -0.089 0.000 0.884 56 E N 0.166 120.325 120.200 -0.068 0.000 2.290 56 E HA 0.090 4.440 4.350 -0.001 0.000 0.197 56 E C 0.598 177.163 176.600 -0.058 0.000 0.948 56 E CA 0.359 56.723 56.400 -0.060 0.000 0.895 56 E CB 0.138 29.811 29.700 -0.045 0.000 0.865 56 E HN 0.396 nan 8.360 nan 0.000 0.486 57 K N 2.004 122.372 120.400 -0.054 0.000 2.295 57 K HA 0.089 4.409 4.320 -0.001 0.000 0.270 57 K C -0.152 176.396 176.600 -0.088 0.000 1.011 57 K CA -0.357 55.902 56.287 -0.046 0.000 0.953 57 K CB 0.547 33.035 32.500 -0.019 0.000 0.956 57 K HN -0.118 nan 8.250 nan 0.000 0.477 58 D N 1.494 121.823 120.400 -0.118 0.000 2.368 58 D HA 0.154 4.793 4.640 -0.001 0.000 0.240 58 D C 0.058 176.135 176.300 -0.371 0.000 1.169 58 D CA 0.240 54.080 54.000 -0.266 0.000 0.906 58 D CB 0.589 41.173 40.800 -0.360 0.000 1.187 58 D HN 0.258 nan 8.370 nan 0.000 0.435 59 I N 1.042 121.340 120.570 -0.453 0.000 2.530 59 I HA 0.249 4.418 4.170 -0.001 0.000 0.297 59 I C -0.905 174.877 176.117 -0.558 0.000 1.011 59 I CA -0.902 60.190 61.300 -0.346 0.000 1.107 59 I CB 1.322 39.230 38.000 -0.153 0.000 1.285 59 I HN 0.174 nan 8.210 nan 0.000 0.436 60 Y N 5.753 126.037 120.300 -0.026 0.000 2.328 60 Y HA 0.513 5.062 4.550 -0.001 0.000 0.337 60 Y C -0.490 175.354 175.900 -0.093 0.000 0.966 60 Y CA -0.789 57.268 58.100 -0.072 0.000 1.136 60 Y CB 1.590 40.007 38.460 -0.071 0.000 1.170 60 Y HN 0.304 nan 8.280 nan 0.000 0.470 61 L N 4.918 126.130 121.223 -0.019 0.000 2.295 61 L HA 0.496 4.836 4.340 -0.001 0.000 0.281 61 L C -1.583 175.249 176.870 -0.064 0.000 1.018 61 L CA -0.764 54.061 54.840 -0.025 0.000 0.841 61 L CB 0.014 42.064 42.059 -0.014 0.000 1.218 61 L HN 0.480 nan 8.230 nan 0.000 0.424 62 Y N 5.442 125.687 120.300 -0.092 0.000 2.316 62 Y HA 0.497 5.046 4.550 -0.001 0.000 0.331 62 Y C 0.136 176.078 175.900 0.070 0.000 1.083 62 Y CA 0.189 58.280 58.100 -0.015 0.000 1.206 62 Y CB 0.986 39.407 38.460 -0.065 0.000 1.195 62 Y HN 0.430 nan 8.280 nan 0.000 0.497 63 I N 3.929 124.628 120.570 0.214 0.000 2.436 63 I HA 0.284 4.453 4.170 -0.001 0.000 0.289 63 I C -0.708 175.512 176.117 0.171 0.000 1.010 63 I CA -0.757 60.644 61.300 0.168 0.000 1.098 63 I CB 1.665 39.725 38.000 0.100 0.000 1.266 63 I HN 0.539 nan 8.210 nan 0.000 0.434 64 N N 4.338 123.133 118.700 0.157 0.000 2.653 64 N HA 0.357 5.096 4.740 -0.001 0.000 0.261 64 N C -1.695 173.873 175.510 0.097 0.000 1.216 64 N CA -0.128 52.998 53.050 0.127 0.000 0.784 64 N CB 1.526 40.096 38.487 0.137 0.000 1.327 64 N HN 0.610 nan 8.380 nan 0.000 0.539 65 S N 2.838 118.585 115.700 0.078 0.000 2.537 65 S HA 0.620 5.089 4.470 -0.001 0.000 0.270 65 S C -2.528 172.099 174.600 0.044 0.000 1.142 65 S CA -1.015 57.222 58.200 0.062 0.000 0.870 65 S CB 1.794 65.034 63.200 0.065 0.000 1.112 65 S HN 0.328 nan 8.310 nan 0.000 0.466 66 P HA 0.334 nan 4.420 nan 0.000 0.261 66 P C 0.832 178.136 177.300 0.007 0.000 1.268 66 P CA 0.838 63.951 63.100 0.021 0.000 0.833 66 P CB 0.080 31.799 31.700 0.032 0.000 1.231 67 G N -1.140 107.673 108.800 0.022 0.000 2.384 67 G HA2 0.312 4.272 3.960 -0.001 0.000 0.204 67 G HA3 0.312 4.272 3.960 -0.001 0.000 0.204 67 G C -0.291 174.628 174.900 0.033 0.000 1.237 67 G CA -0.254 44.860 45.100 0.024 0.000 1.060 67 G HN 0.574 nan 8.290 nan 0.000 0.514 68 G N -2.682 106.137 108.800 0.033 0.000 2.398 68 G HA2 0.519 4.479 3.960 -0.001 0.000 0.251 68 G HA3 0.519 4.479 3.960 -0.001 0.000 0.251 68 G C -0.633 174.275 174.900 0.013 0.000 1.277 68 G CA 0.613 45.729 45.100 0.027 0.000 0.927 68 G HN 1.844 nan 8.290 nan 0.000 0.477 69 V N 2.262 122.180 119.914 0.006 0.000 2.485 69 V HA 0.169 4.288 4.120 -0.001 0.000 0.287 69 V C 1.960 178.038 176.094 -0.026 0.000 1.022 69 V CA 0.238 62.533 62.300 -0.009 0.000 1.067 69 V CB 0.650 32.469 31.823 -0.007 0.000 0.967 69 V HN 0.596 nan 8.190 nan 0.000 0.479 70 I N 3.991 124.532 120.570 -0.048 0.000 2.127 70 I HA -0.241 3.928 4.170 -0.001 0.000 0.241 70 I C 2.678 178.749 176.117 -0.078 0.000 1.075 70 I CA 2.107 63.353 61.300 -0.090 0.000 1.334 70 I CB -0.449 37.479 38.000 -0.119 0.000 1.040 70 I HN 0.926 nan 8.210 nan 0.000 0.405 71 T N -0.524 113.997 114.554 -0.056 0.000 2.803 71 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 71 T C 1.940 176.625 174.700 -0.025 0.000 1.052 71 T CA 1.115 63.190 62.100 -0.042 0.000 1.136 71 T CB -0.535 68.312 68.868 -0.035 0.000 0.864 71 T HN 0.376 nan 8.240 nan 0.000 0.467 72 A N 1.826 124.633 122.820 -0.023 0.000 1.898 72 A HA 0.284 4.603 4.320 -0.001 0.000 0.216 72 A C 2.762 180.355 177.584 0.014 0.000 1.181 72 A CA 1.542 53.571 52.037 -0.013 0.000 0.620 72 A CB -1.561 17.430 19.000 -0.016 0.000 0.819 72 A HN 0.618 nan 8.150 nan 0.000 0.442 73 G N -1.137 107.671 108.800 0.013 0.000 2.432 73 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.219 73 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.219 73 G C 1.395 176.352 174.900 0.095 0.000 1.135 73 G CA 1.168 46.299 45.100 0.051 0.000 0.767 73 G HN 0.337 nan 8.290 nan 0.000 0.550 74 M N 1.957 121.584 119.600 0.045 0.000 2.394 74 M HA -0.001 4.478 4.480 -0.001 0.000 0.264 74 M C 2.818 179.203 176.300 0.142 0.000 1.073 74 M CA 1.227 56.587 55.300 0.100 0.000 1.111 74 M CB -0.738 31.865 32.600 0.005 0.000 1.401 74 M HN 0.406 nan 8.290 nan 0.000 0.448 75 S N 0.165 115.912 115.700 0.079 0.000 2.402 75 S HA -0.052 4.418 4.470 -0.001 0.000 0.229 75 S C 1.925 176.577 174.600 0.086 0.000 1.021 75 S CA 0.791 59.028 58.200 0.062 0.000 0.974 75 S CB -0.658 62.555 63.200 0.022 0.000 0.800 75 S HN 0.475 nan 8.310 nan 0.000 0.484 76 I N -0.006 120.630 120.570 0.110 0.000 2.235 76 I HA -0.053 4.117 4.170 -0.001 0.000 0.241 76 I C 2.500 178.697 176.117 0.135 0.000 1.085 76 I CA 1.461 62.826 61.300 0.108 0.000 1.378 76 I CB -0.543 37.522 38.000 0.108 0.000 1.076 76 I HN 0.264 nan 8.210 nan 0.000 0.415 77 Y N 2.190 122.544 120.300 0.090 0.000 2.081 77 Y HA -0.368 4.181 4.550 -0.001 0.000 0.280 77 Y C 2.204 178.160 175.900 0.094 0.000 1.163 77 Y CA 2.068 60.233 58.100 0.108 0.000 1.135 77 Y CB -0.313 38.282 38.460 0.224 0.000 0.970 77 Y HN 0.183 nan 8.280 nan 0.000 0.498 78 D N -0.935 119.590 120.400 0.208 0.000 2.178 78 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 78 D C 2.122 178.450 176.300 0.047 0.000 0.980 78 D CA 1.788 55.851 54.000 0.106 0.000 0.842 78 D CB -0.331 40.554 40.800 0.142 0.000 0.948 78 D HN 0.414 nan 8.370 nan 0.000 0.472 79 T N 0.474 115.061 114.554 0.055 0.000 2.777 79 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 79 T C 2.133 176.875 174.700 0.069 0.000 1.040 79 T CA 0.753 62.909 62.100 0.093 0.000 1.141 79 T CB -0.074 68.839 68.868 0.075 0.000 0.868 79 T HN 0.129 nan 8.240 nan 0.000 0.444 80 M N 0.919 120.503 119.600 -0.025 0.000 2.080 80 M HA -0.149 4.331 4.480 -0.001 0.000 0.260 80 M C 2.551 178.785 176.300 -0.110 0.000 1.068 80 M CA 1.421 56.671 55.300 -0.084 0.000 1.109 80 M CB -0.326 32.185 32.600 -0.147 0.000 1.342 80 M HN 0.089 nan 8.290 nan 0.000 0.405 81 Q N -0.646 119.055 119.800 -0.165 0.000 2.172 81 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 81 Q C 1.915 177.911 176.000 -0.006 0.000 0.964 81 Q CA 1.386 57.114 55.803 -0.124 0.000 0.855 81 Q CB -0.761 27.869 28.738 -0.180 0.000 0.918 81 Q HN 0.533 nan 8.270 nan 0.000 0.444 82 F N 2.306 122.204 119.950 -0.086 0.000 2.113 82 F HA -0.029 4.497 4.527 -0.001 0.000 0.297 82 F C 1.205 176.977 175.800 -0.047 0.000 1.103 82 F CA 0.147 58.117 58.000 -0.050 0.000 1.248 82 F CB -0.110 38.871 39.000 -0.031 0.000 0.999 82 F HN 0.011 nan 8.300 nan 0.000 0.475 83 I N -0.369 120.086 120.570 -0.192 0.000 2.836 83 I HA 0.049 4.219 4.170 -0.001 0.000 0.285 83 I C 1.367 177.329 176.117 -0.259 0.000 1.174 83 I CA -0.745 60.381 61.300 -0.290 0.000 1.405 83 I CB 0.581 38.532 38.000 -0.083 0.000 1.385 83 I HN -0.002 nan 8.210 nan 0.000 0.594 84 K N 3.128 123.377 120.400 -0.251 0.000 2.009 84 K HA 0.032 4.351 4.320 -0.001 0.000 0.210 84 K C -1.277 175.240 176.600 -0.139 0.000 1.049 84 K CA 1.035 57.210 56.287 -0.187 0.000 0.929 84 K CB -1.922 30.482 32.500 -0.161 0.000 0.714 84 K HN 0.580 nan 8.250 nan 0.000 0.440 85 P HA -0.004 nan 4.420 nan 0.000 0.267 85 P C -0.551 176.677 177.300 -0.120 0.000 1.200 85 P CA 0.240 63.271 63.100 -0.115 0.000 0.772 85 P CB 0.316 31.949 31.700 -0.112 0.000 0.855 86 D N 0.689 121.015 120.400 -0.124 0.000 2.345 86 D HA 0.158 4.797 4.640 -0.001 0.000 0.247 86 D C -0.377 175.826 176.300 -0.162 0.000 1.108 86 D CA 0.135 54.059 54.000 -0.126 0.000 0.894 86 D CB 0.617 41.349 40.800 -0.115 0.000 1.203 86 D HN -0.063 nan 8.370 nan 0.000 0.430 87 V N 2.190 122.017 119.914 -0.145 0.000 2.328 87 V HA 0.165 4.284 4.120 -0.001 0.000 0.278 87 V C 0.415 176.422 176.094 -0.144 0.000 1.021 87 V CA -0.613 61.593 62.300 -0.157 0.000 0.838 87 V CB 1.340 33.094 31.823 -0.115 0.000 0.999 87 V HN 0.476 nan 8.190 nan 0.000 0.447 88 S N 4.559 120.149 115.700 -0.183 0.000 2.513 88 S HA 0.539 5.009 4.470 -0.001 0.000 0.276 88 S C 0.246 174.834 174.600 -0.020 0.000 1.254 88 S CA -0.359 57.799 58.200 -0.071 0.000 1.053 88 S CB 0.689 63.867 63.200 -0.036 0.000 0.958 88 S HN 0.935 nan 8.310 nan 0.000 0.491 89 T N 2.572 117.130 114.554 0.006 0.000 2.855 89 T HA 0.735 5.084 4.350 -0.001 0.000 0.281 89 T C -0.638 174.085 174.700 0.039 0.000 1.007 89 T CA -0.755 61.337 62.100 -0.013 0.000 1.009 89 T CB 0.829 69.674 68.868 -0.038 0.000 0.983 89 T HN 0.409 nan 8.240 nan 0.000 0.455 90 I N 2.133 122.661 120.570 -0.069 0.000 2.468 90 I HA 0.335 4.504 4.170 -0.001 0.000 0.284 90 I C -0.011 176.102 176.117 -0.007 0.000 1.038 90 I CA -0.614 60.638 61.300 -0.079 0.000 1.083 90 I CB 1.585 39.312 38.000 -0.454 0.000 1.223 90 I HN 0.934 nan 8.210 nan 0.000 0.443 91 C N 8.979 128.318 119.300 0.065 0.000 2.415 91 C HA 0.800 5.260 4.460 -0.001 0.000 0.369 91 C C 0.211 175.276 174.990 0.125 0.000 1.279 91 C CA -0.531 58.543 59.018 0.093 0.000 1.886 91 C CB -0.893 26.891 27.740 0.074 0.000 2.468 91 C HN 0.811 nan 8.230 nan 0.000 0.553 92 M N 6.489 126.186 119.600 0.161 0.000 2.327 92 M HA 0.680 5.159 4.480 -0.001 0.000 0.298 92 M C 0.507 176.883 176.300 0.126 0.000 1.065 92 M CA 0.375 55.771 55.300 0.160 0.000 0.916 92 M CB 1.709 34.446 32.600 0.228 0.000 1.630 92 M HN 1.051 nan 8.290 nan 0.000 0.442 93 G N 2.736 111.593 108.800 0.095 0.000 4.886 93 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.305 93 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.305 93 G C -0.368 174.577 174.900 0.075 0.000 1.483 93 G CA 0.644 45.791 45.100 0.078 0.000 1.029 93 G HN 1.286 nan 8.290 nan 0.000 0.746 94 Q N -0.763 119.085 119.800 0.080 0.000 2.435 94 Q HA 0.724 5.063 4.340 -0.001 0.000 0.282 94 Q C -1.078 174.962 176.000 0.067 0.000 1.020 94 Q CA -0.377 55.471 55.803 0.074 0.000 0.820 94 Q CB 1.930 30.714 28.738 0.076 0.000 1.436 94 Q HN 2.042 nan 8.270 nan 0.000 0.395 95 A N 1.057 123.908 122.820 0.050 0.000 2.605 95 A HA 0.807 5.127 4.320 -0.001 0.000 0.293 95 A C -1.087 176.496 177.584 -0.002 0.000 1.216 95 A CA -0.038 52.020 52.037 0.036 0.000 0.742 95 A CB 0.951 19.974 19.000 0.039 0.000 1.170 95 A HN 0.889 nan 8.150 nan 0.000 0.443 96 A N 1.862 124.668 122.820 -0.022 0.000 2.337 96 A HA 0.873 5.193 4.320 -0.001 0.000 0.329 96 A C 0.892 178.402 177.584 -0.123 0.000 1.146 96 A CA 0.366 52.340 52.037 -0.106 0.000 0.800 96 A CB 0.407 19.337 19.000 -0.116 0.000 1.220 96 A HN 2.012 nan 8.150 nan 0.000 0.472 97 S N 0.224 115.787 115.700 -0.227 0.000 4.112 97 S HA -0.349 4.120 4.470 -0.001 0.000 0.602 97 S C 1.496 176.097 174.600 0.002 0.000 1.939 97 S CA 1.873 59.972 58.200 -0.168 0.000 4.230 97 S CB -1.276 61.831 63.200 -0.156 0.000 0.245 97 S HN 1.737 nan 8.310 nan 0.000 0.530 98 M N 3.052 122.667 119.600 0.025 0.000 2.267 98 M HA 0.041 4.521 4.480 -0.001 0.000 0.263 98 M C 1.826 178.198 176.300 0.121 0.000 1.063 98 M CA 2.457 57.795 55.300 0.064 0.000 1.090 98 M CB -1.321 31.292 32.600 0.022 0.000 1.392 98 M HN 0.601 nan 8.290 nan 0.000 0.422 99 G N -1.002 107.840 108.800 0.070 0.000 2.394 99 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.215 99 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.215 99 G C 1.539 176.482 174.900 0.072 0.000 1.165 99 G CA 0.763 45.907 45.100 0.072 0.000 0.784 99 G HN 0.646 nan 8.290 nan 0.000 0.535 100 A N 0.210 123.063 122.820 0.054 0.000 1.969 100 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 100 A C 2.120 179.748 177.584 0.074 0.000 1.169 100 A CA 1.374 53.435 52.037 0.040 0.000 0.635 100 A CB -0.475 18.526 19.000 0.001 0.000 0.810 100 A HN 0.374 nan 8.150 nan 0.000 0.445 101 F N 0.522 120.456 119.950 -0.026 0.000 2.113 101 F HA -0.088 4.438 4.527 -0.001 0.000 0.297 101 F C 1.887 177.676 175.800 -0.018 0.000 1.103 101 F CA 1.684 59.666 58.000 -0.030 0.000 1.248 101 F CB -0.201 38.774 39.000 -0.042 0.000 0.999 101 F HN 0.124 nan 8.300 nan 0.000 0.475 102 L N -0.271 121.050 121.223 0.164 0.000 2.201 102 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 102 L C 2.337 179.181 176.870 -0.043 0.000 1.105 102 L CA 0.655 55.540 54.840 0.076 0.000 0.775 102 L CB -0.729 41.414 42.059 0.141 0.000 0.913 102 L HN 0.305 nan 8.230 nan 0.000 0.440 103 L N -0.645 120.560 121.223 -0.031 0.000 2.027 103 L HA -0.179 4.160 4.340 -0.001 0.000 0.206 103 L C 2.428 179.233 176.870 -0.109 0.000 1.074 103 L CA 2.096 56.909 54.840 -0.046 0.000 0.745 103 L CB -0.796 41.257 42.059 -0.010 0.000 0.898 103 L HN 0.041 nan 8.230 nan 0.000 0.433 104 T N -0.993 113.467 114.554 -0.156 0.000 3.072 104 T HA 0.039 4.389 4.350 -0.001 0.000 0.266 104 T C 1.546 176.032 174.700 -0.357 0.000 1.127 104 T CA 0.824 62.809 62.100 -0.192 0.000 1.107 104 T CB -0.253 68.527 68.868 -0.146 0.000 0.910 104 T HN 0.513 nan 8.240 nan 0.000 0.513 105 A N 0.324 122.856 122.820 -0.480 0.000 2.238 105 A HA 0.506 4.825 4.320 -0.001 0.000 0.208 105 A C 1.360 178.761 177.584 -0.305 0.000 1.177 105 A CA 0.287 51.943 52.037 -0.634 0.000 0.804 105 A CB -0.565 18.186 19.000 -0.414 0.000 0.823 105 A HN 0.527 nan 8.150 nan 0.000 0.482 106 G N -0.941 107.744 108.800 -0.193 0.000 2.651 106 G HA2 0.457 4.416 3.960 -0.001 0.000 0.260 106 G HA3 0.457 4.416 3.960 -0.001 0.000 0.260 106 G C 0.413 175.255 174.900 -0.096 0.000 1.216 106 G CA 0.021 45.044 45.100 -0.130 0.000 0.913 106 G HN 0.802 nan 8.290 nan 0.000 0.535 107 A N 0.140 122.904 122.820 -0.093 0.000 2.520 107 A HA 0.296 4.616 4.320 -0.001 0.000 0.245 107 A C 0.871 178.406 177.584 -0.083 0.000 1.072 107 A CA 0.012 52.004 52.037 -0.077 0.000 0.761 107 A CB 0.031 18.981 19.000 -0.084 0.000 1.004 107 A HN 0.678 nan 8.150 nan 0.000 0.499 108 K N 1.582 121.947 120.400 -0.059 0.000 2.511 108 K HA 0.239 4.559 4.320 -0.001 0.000 0.280 108 K C 1.354 177.896 176.600 -0.097 0.000 1.008 108 K CA 1.353 57.597 56.287 -0.070 0.000 1.050 108 K CB -0.088 32.381 32.500 -0.051 0.000 0.889 108 K HN 1.559 nan 8.250 nan 0.000 0.484 109 G N 3.557 112.274 108.800 -0.138 0.000 2.225 109 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 109 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 109 G C 0.292 175.039 174.900 -0.255 0.000 0.988 109 G CA 0.545 45.551 45.100 -0.156 0.000 0.625 109 G HN 0.670 nan 8.290 nan 0.000 0.527 110 K N 0.140 120.373 120.400 -0.277 0.000 2.646 110 K HA 0.278 4.598 4.320 -0.001 0.000 0.206 110 K C 0.436 176.758 176.600 -0.463 0.000 1.069 110 K CA -0.373 55.734 56.287 -0.301 0.000 1.067 110 K CB 0.770 33.250 32.500 -0.032 0.000 0.807 110 K HN 0.268 nan 8.250 nan 0.000 0.482 111 R N 0.721 120.825 120.500 -0.660 0.000 2.338 111 R HA 0.450 4.790 4.340 -0.001 0.000 0.317 111 R C -0.895 175.022 176.300 -0.639 0.000 0.968 111 R CA -0.426 55.416 56.100 -0.429 0.000 0.849 111 R CB 0.757 30.915 30.300 -0.236 0.000 1.128 111 R HN -0.089 nan 8.270 nan 0.000 0.448 112 F N 0.435 120.365 119.950 -0.034 0.000 2.603 112 F HA 0.541 5.068 4.527 -0.001 0.000 0.317 112 F C -0.097 175.691 175.800 -0.020 0.000 1.066 112 F CA -0.929 57.056 58.000 -0.024 0.000 0.941 112 F CB 1.621 40.603 39.000 -0.030 0.000 1.291 112 F HN 0.324 nan 8.300 nan 0.000 0.472 113 C N 1.895 121.321 119.300 0.210 0.000 2.561 113 C HA 0.703 5.162 4.460 -0.001 0.000 0.319 113 C C -0.127 174.928 174.990 0.107 0.000 1.198 113 C CA -0.907 58.184 59.018 0.123 0.000 1.665 113 C CB 1.580 29.370 27.740 0.085 0.000 2.258 113 C HN 0.637 nan 8.230 nan 0.000 0.493 114 L N 3.521 124.793 121.223 0.081 0.000 2.421 114 L HA 0.308 4.648 4.340 -0.001 0.000 0.263 114 L C -1.330 175.562 176.870 0.037 0.000 1.122 114 L CA -1.303 53.568 54.840 0.052 0.000 0.804 114 L CB 1.110 43.205 42.059 0.060 0.000 1.150 114 L HN 0.474 nan 8.230 nan 0.000 0.457 115 P HA -0.171 nan 4.420 nan 0.000 0.218 115 P C 0.079 177.388 177.300 0.015 0.000 1.152 115 P CA 1.589 64.692 63.100 0.005 0.000 0.857 115 P CB 0.125 31.809 31.700 -0.025 0.000 0.787 116 N N -1.966 116.745 118.700 0.018 0.000 2.234 116 N HA 0.069 4.809 4.740 -0.001 0.000 0.227 116 N C -0.089 175.440 175.510 0.032 0.000 1.151 116 N CA -0.213 52.849 53.050 0.021 0.000 0.865 116 N CB 0.144 38.640 38.487 0.015 0.000 1.066 116 N HN 0.139 nan 8.380 nan 0.000 0.515 117 S N 0.824 116.550 115.700 0.043 0.000 2.655 117 S HA 0.499 4.968 4.470 -0.001 0.000 0.265 117 S C 0.203 174.836 174.600 0.055 0.000 1.240 117 S CA -0.767 57.466 58.200 0.055 0.000 0.986 117 S CB 1.193 64.434 63.200 0.067 0.000 0.985 117 S HN 0.389 nan 8.310 nan 0.000 0.562 118 R N -1.009 119.532 120.500 0.068 0.000 2.740 118 R HA 0.793 5.133 4.340 -0.001 0.000 0.273 118 R C -2.035 174.316 176.300 0.085 0.000 0.998 118 R CA -1.053 55.097 56.100 0.084 0.000 0.900 118 R CB 1.348 31.713 30.300 0.108 0.000 1.223 118 R HN 0.460 nan 8.270 nan 0.000 0.466 119 V N 2.466 122.425 119.914 0.075 0.000 2.769 119 V HA 0.608 4.727 4.120 -0.001 0.000 0.312 119 V C -0.468 175.610 176.094 -0.027 0.000 1.061 119 V CA -0.903 61.409 62.300 0.019 0.000 0.931 119 V CB 1.912 33.730 31.823 -0.008 0.000 1.010 119 V HN 0.858 nan 8.190 nan 0.000 0.433 120 M N 5.774 125.288 119.600 -0.145 0.000 2.326 120 M HA 0.691 5.171 4.480 -0.001 0.000 0.292 120 M C -1.702 174.397 176.300 -0.335 0.000 1.081 120 M CA -0.515 54.562 55.300 -0.372 0.000 0.919 120 M CB 1.919 34.138 32.600 -0.635 0.000 1.634 120 M HN 0.790 nan 8.290 nan 0.000 0.451 121 I N 1.029 121.409 120.570 -0.316 0.000 2.846 121 I HA 0.808 4.977 4.170 -0.001 0.000 0.307 121 I C -1.189 174.846 176.117 -0.136 0.000 1.053 121 I CA -0.531 60.645 61.300 -0.206 0.000 1.050 121 I CB 2.382 40.325 38.000 -0.095 0.000 1.239 121 I HN 0.996 nan 8.210 nan 0.000 0.439 122 H N 1.174 120.193 119.070 -0.084 0.000 2.894 122 H HA 0.291 4.847 4.556 -0.001 0.000 0.282 122 H C -1.886 173.412 175.328 -0.050 0.000 1.448 122 H CA -1.227 54.776 56.048 -0.074 0.000 1.158 122 H CB 1.053 30.758 29.762 -0.096 0.000 1.818 122 H HN 0.809 nan 8.280 nan 0.000 0.493 123 Q N 0.367 120.161 119.800 -0.010 0.000 2.318 123 Q HA 0.498 4.837 4.340 -0.001 0.000 0.222 123 Q C -2.583 173.293 176.000 -0.206 0.000 1.003 123 Q CA -1.882 53.873 55.803 -0.081 0.000 0.936 123 Q CB 0.427 29.120 28.738 -0.076 0.000 1.204 123 Q HN 0.338 nan 8.270 nan 0.000 0.524 124 P HA 0.093 nan 4.420 nan 0.000 0.268 124 P C -1.200 176.010 177.300 -0.149 0.000 1.205 124 P CA 0.121 63.143 63.100 -0.130 0.000 0.771 124 P CB 0.445 32.088 31.700 -0.095 0.000 0.858 125 L N 1.958 123.101 121.223 -0.133 0.000 2.342 125 L HA 0.879 5.218 4.340 -0.001 0.000 0.271 125 L C 0.893 177.730 176.870 -0.056 0.000 1.008 125 L CA -0.037 54.740 54.840 -0.106 0.000 0.818 125 L CB 2.136 44.127 42.059 -0.115 0.000 1.296 125 L HN 0.549 nan 8.230 nan 0.000 0.427 126 G N -0.027 108.752 108.800 -0.035 0.000 2.650 126 G HA2 0.775 4.734 3.960 -0.001 0.000 0.310 126 G HA3 0.775 4.734 3.960 -0.001 0.000 0.310 126 G C -1.287 173.618 174.900 0.008 0.000 1.270 126 G CA -0.104 44.990 45.100 -0.010 0.000 0.810 126 G HN 0.915 nan 8.290 nan 0.000 0.493 127 G N -2.177 106.644 108.800 0.035 0.000 2.387 127 G HA2 0.644 4.604 3.960 -0.001 0.000 0.294 127 G HA3 0.644 4.604 3.960 -0.001 0.000 0.294 127 G C -2.281 172.695 174.900 0.127 0.000 1.509 127 G CA -0.038 45.094 45.100 0.054 0.000 0.806 127 G HN 1.742 nan 8.290 nan 0.000 0.546 128 Y N -0.449 119.812 120.300 -0.066 0.000 2.741 128 Y HA 0.731 5.281 4.550 -0.001 0.000 0.339 128 Y C -1.508 174.345 175.900 -0.079 0.000 1.226 128 Y CA -0.739 57.297 58.100 -0.107 0.000 1.072 128 Y CB 1.956 40.325 38.460 -0.151 0.000 1.331 128 Y HN 0.853 nan 8.280 nan 0.000 0.453 129 Q N 2.277 121.444 119.800 -1.055 0.000 2.295 129 Q HA 0.642 4.982 4.340 -0.001 0.000 0.268 129 Q C -1.017 174.442 176.000 -0.901 0.000 1.010 129 Q CA -0.000 55.388 55.803 -0.691 0.000 0.856 129 Q CB 2.180 30.694 28.738 -0.374 0.000 1.349 129 Q HN 1.298 nan 8.270 nan 0.000 0.412 130 G N 1.928 110.467 108.800 -0.436 0.000 2.368 130 G HA2 0.018 3.978 3.960 -0.001 0.000 0.269 130 G HA3 0.018 3.978 3.960 -0.001 0.000 0.269 130 G C -1.485 173.393 174.900 -0.036 0.000 1.291 130 G CA -0.887 44.079 45.100 -0.224 0.000 0.903 130 G HN 0.526 nan 8.290 nan 0.000 0.483 131 Q N 0.010 119.835 119.800 0.042 0.000 2.373 131 Q HA 0.459 4.798 4.340 -0.001 0.000 0.255 131 Q C 1.646 177.700 176.000 0.089 0.000 0.980 131 Q CA 0.176 56.013 55.803 0.056 0.000 0.882 131 Q CB 1.541 30.314 28.738 0.058 0.000 1.249 131 Q HN 0.887 nan 8.270 nan 0.000 0.438 132 A N 2.311 125.167 122.820 0.060 0.000 1.948 132 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 132 A C 2.010 179.637 177.584 0.072 0.000 1.177 132 A CA 2.308 54.383 52.037 0.062 0.000 0.636 132 A CB -0.667 18.355 19.000 0.037 0.000 0.815 132 A HN 0.833 nan 8.150 nan 0.000 0.449 133 T N 0.052 114.644 114.554 0.064 0.000 2.788 133 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 133 T C 1.423 176.169 174.700 0.076 0.000 1.044 133 T CA 1.496 63.629 62.100 0.054 0.000 1.139 133 T CB -0.339 68.554 68.868 0.041 0.000 0.867 133 T HN 0.507 nan 8.240 nan 0.000 0.454 134 D N 0.753 121.233 120.400 0.133 0.000 2.194 134 D HA 0.085 4.725 4.640 -0.001 0.000 0.204 134 D C 2.100 178.523 176.300 0.204 0.000 0.964 134 D CA 0.523 54.639 54.000 0.192 0.000 0.846 134 D CB -0.192 40.797 40.800 0.316 0.000 0.962 134 D HN 0.360 nan 8.370 nan 0.000 0.490 135 I N 1.281 122.009 120.570 0.263 0.000 2.208 135 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 135 I C 2.520 178.697 176.117 0.099 0.000 1.097 135 I CA 1.101 62.545 61.300 0.241 0.000 1.363 135 I CB -0.151 37.974 38.000 0.208 0.000 1.051 135 I HN 0.003 nan 8.210 nan 0.000 0.413 136 E N 1.476 121.714 120.200 0.064 0.000 2.077 136 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 136 E C 2.343 178.930 176.600 -0.023 0.000 0.989 136 E CA 1.274 57.686 56.400 0.020 0.000 0.800 136 E CB -0.005 29.703 29.700 0.013 0.000 0.746 136 E HN 0.475 nan 8.360 nan 0.000 0.452 137 I N 0.645 121.187 120.570 -0.046 0.000 2.179 137 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 137 I C 2.409 178.375 176.117 -0.251 0.000 1.088 137 I CA 1.179 62.391 61.300 -0.147 0.000 1.357 137 I CB -0.392 37.498 38.000 -0.183 0.000 1.051 137 I HN 0.267 nan 8.210 nan 0.000 0.409 138 H N 0.138 119.072 119.070 -0.227 0.000 2.470 138 H HA 0.060 4.616 4.556 -0.001 0.000 0.289 138 H C 2.305 177.542 175.328 -0.151 0.000 1.033 138 H CA 1.222 57.110 56.048 -0.267 0.000 1.331 138 H CB 0.161 29.590 29.762 -0.555 0.000 1.414 138 H HN 0.344 nan 8.280 nan 0.000 0.545 139 A N 1.319 124.138 122.820 -0.002 0.000 1.873 139 A HA -0.172 4.147 4.320 -0.001 0.000 0.215 139 A C 2.421 179.988 177.584 -0.028 0.000 1.186 139 A CA 1.464 53.501 52.037 -0.000 0.000 0.616 139 A CB -0.311 18.698 19.000 0.015 0.000 0.823 139 A HN 0.182 nan 8.150 nan 0.000 0.442 140 R N 0.157 120.629 120.500 -0.045 0.000 2.096 140 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 140 R C 1.967 178.228 176.300 -0.065 0.000 1.127 140 R CA 1.973 58.042 56.100 -0.052 0.000 0.968 140 R CB -0.453 29.812 30.300 -0.058 0.000 0.861 140 R HN 0.539 nan 8.270 nan 0.000 0.440 141 E N 0.267 120.411 120.200 -0.093 0.000 2.047 141 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 141 E C 1.851 178.410 176.600 -0.068 0.000 0.987 141 E CA 1.514 57.856 56.400 -0.098 0.000 0.799 141 E CB -0.382 29.227 29.700 -0.151 0.000 0.752 141 E HN 0.483 nan 8.360 nan 0.000 0.449 142 I N -0.308 120.231 120.570 -0.052 0.000 2.614 142 I HA -0.181 3.989 4.170 -0.001 0.000 0.258 142 I C 1.335 177.425 176.117 -0.045 0.000 1.189 142 I CA 0.461 61.735 61.300 -0.044 0.000 1.462 142 I CB 0.117 38.100 38.000 -0.028 0.000 1.092 142 I HN 0.173 nan 8.210 nan 0.000 0.442 143 L N 0.749 121.947 121.223 -0.041 0.000 2.109 143 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 143 L C 2.321 179.168 176.870 -0.039 0.000 1.086 143 L CA 1.693 56.512 54.840 -0.036 0.000 0.760 143 L CB -0.789 41.252 42.059 -0.030 0.000 0.910 143 L HN 0.110 nan 8.230 nan 0.000 0.437 144 K N -1.295 119.078 120.400 -0.044 0.000 2.097 144 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 144 K C 2.013 178.583 176.600 -0.049 0.000 1.050 144 K CA 1.105 57.366 56.287 -0.043 0.000 0.938 144 K CB -0.215 32.257 32.500 -0.047 0.000 0.718 144 K HN 0.122 nan 8.250 nan 0.000 0.442 145 V N 2.006 121.884 119.914 -0.059 0.000 2.343 145 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 145 V C 2.373 178.420 176.094 -0.078 0.000 1.051 145 V CA 1.709 63.965 62.300 -0.075 0.000 1.036 145 V CB -0.377 31.397 31.823 -0.081 0.000 0.654 145 V HN 0.343 nan 8.190 nan 0.000 0.451 146 K N 0.171 120.533 120.400 -0.063 0.000 2.057 146 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 146 K C 2.142 178.720 176.600 -0.037 0.000 1.049 146 K CA 1.725 57.980 56.287 -0.054 0.000 0.931 146 K CB -0.586 31.888 32.500 -0.044 0.000 0.714 146 K HN 0.490 nan 8.250 nan 0.000 0.440 147 G N 1.006 109.788 108.800 -0.030 0.000 2.418 147 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 147 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 147 G C 1.602 176.495 174.900 -0.012 0.000 1.158 147 G CA 0.825 45.915 45.100 -0.016 0.000 0.771 147 G HN 0.258 nan 8.290 nan 0.000 0.545 148 R N -0.028 120.457 120.500 -0.026 0.000 2.081 148 R HA 0.045 4.384 4.340 -0.001 0.000 0.235 148 R C 2.533 178.825 176.300 -0.013 0.000 1.131 148 R CA 1.293 57.381 56.100 -0.020 0.000 0.960 148 R CB -0.456 29.820 30.300 -0.039 0.000 0.856 148 R HN 0.250 nan 8.270 nan 0.000 0.436 149 M N 0.672 120.238 119.600 -0.055 0.000 2.159 149 M HA -0.074 4.405 4.480 -0.001 0.000 0.263 149 M C 1.518 177.864 176.300 0.076 0.000 1.063 149 M CA 1.418 56.682 55.300 -0.059 0.000 1.110 149 M CB -1.185 31.305 32.600 -0.184 0.000 1.374 149 M HN 0.133 nan 8.290 nan 0.000 0.411 150 N N 0.686 119.414 118.700 0.046 0.000 2.188 150 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 150 N C 1.653 177.211 175.510 0.080 0.000 1.018 150 N CA 1.120 54.212 53.050 0.070 0.000 0.858 150 N CB -0.205 38.306 38.487 0.040 0.000 0.989 150 N HN 0.510 nan 8.380 nan 0.000 0.426 151 E N 0.532 120.769 120.200 0.062 0.000 2.072 151 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 151 E C 2.004 178.657 176.600 0.087 0.000 0.985 151 E CA 0.582 57.016 56.400 0.056 0.000 0.801 151 E CB -0.099 29.623 29.700 0.037 0.000 0.750 151 E HN 0.270 nan 8.360 nan 0.000 0.452 152 L N 0.355 121.661 121.223 0.138 0.000 2.083 152 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 152 L C 2.535 179.552 176.870 0.244 0.000 1.083 152 L CA 0.592 55.558 54.840 0.211 0.000 0.752 152 L CB -0.272 41.951 42.059 0.273 0.000 0.899 152 L HN 0.251 nan 8.230 nan 0.000 0.433 153 M N -0.584 119.156 119.600 0.234 0.000 2.132 153 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 153 M C 2.587 178.957 176.300 0.118 0.000 1.065 153 M CA 1.840 57.249 55.300 0.181 0.000 1.122 153 M CB -1.094 31.631 32.600 0.208 0.000 1.365 153 M HN 0.294 nan 8.290 nan 0.000 0.411 154 A N 0.379 123.249 122.820 0.084 0.000 1.902 154 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 154 A C 2.257 179.840 177.584 -0.002 0.000 1.181 154 A CA 1.314 53.367 52.037 0.027 0.000 0.623 154 A CB -0.912 18.099 19.000 0.018 0.000 0.818 154 A HN 0.470 nan 8.150 nan 0.000 0.443 155 L N -1.770 119.449 121.223 -0.006 0.000 2.046 155 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 155 L C 2.514 179.298 176.870 -0.143 0.000 1.077 155 L CA 1.658 56.446 54.840 -0.088 0.000 0.747 155 L CB -0.609 41.374 42.059 -0.127 0.000 0.896 155 L HN 0.493 nan 8.230 nan 0.000 0.432 156 H N -1.319 117.734 119.070 -0.029 0.000 2.470 156 H HA -0.081 4.474 4.556 -0.001 0.000 0.289 156 H C 2.342 177.635 175.328 -0.057 0.000 1.033 156 H CA 1.675 57.692 56.048 -0.051 0.000 1.331 156 H CB 0.154 29.867 29.762 -0.083 0.000 1.414 156 H HN 0.369 nan 8.280 nan 0.000 0.545 157 T N -4.377 110.209 114.554 0.054 0.000 3.044 157 T HA 0.206 4.556 4.350 -0.001 0.000 0.255 157 T C 1.968 176.622 174.700 -0.077 0.000 1.073 157 T CA 0.646 62.738 62.100 -0.012 0.000 1.125 157 T CB 0.200 69.046 68.868 -0.036 0.000 0.908 157 T HN 0.474 nan 8.240 nan 0.000 0.480 158 G N 0.752 109.507 108.800 -0.075 0.000 2.194 158 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.236 158 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.236 158 G C 0.042 174.874 174.900 -0.112 0.000 0.987 158 G CA -0.116 44.931 45.100 -0.088 0.000 0.635 158 G HN 0.614 nan 8.290 nan 0.000 0.520 159 Q N 1.084 120.792 119.800 -0.153 0.000 2.368 159 Q HA 0.503 4.843 4.340 -0.001 0.000 0.237 159 Q C 0.991 176.937 176.000 -0.090 0.000 0.987 159 Q CA 0.510 56.208 55.803 -0.175 0.000 0.896 159 Q CB 1.277 29.842 28.738 -0.288 0.000 1.241 159 Q HN 0.832 nan 8.270 nan 0.000 0.485 160 S N 0.416 116.074 115.700 -0.070 0.000 2.576 160 S HA 0.048 4.517 4.470 -0.001 0.000 0.276 160 S C 1.092 175.683 174.600 -0.015 0.000 1.339 160 S CA -0.664 57.514 58.200 -0.036 0.000 1.039 160 S CB 0.587 63.771 63.200 -0.027 0.000 0.902 160 S HN 0.591 nan 8.310 nan 0.000 0.516 161 L N 1.726 122.946 121.223 -0.005 0.000 2.081 161 L HA -0.108 4.232 4.340 -0.001 0.000 0.212 161 L C 2.333 179.212 176.870 0.016 0.000 1.080 161 L CA 1.940 56.786 54.840 0.009 0.000 0.754 161 L CB -1.088 40.976 42.059 0.007 0.000 0.893 161 L HN 0.798 nan 8.230 nan 0.000 0.433 162 E N -0.802 119.404 120.200 0.010 0.000 2.106 162 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 162 E C 2.112 178.728 176.600 0.026 0.000 0.984 162 E CA 1.221 57.630 56.400 0.015 0.000 0.806 162 E CB -0.285 29.421 29.700 0.009 0.000 0.750 162 E HN 0.619 nan 8.360 nan 0.000 0.458 163 Q N 0.506 120.321 119.800 0.024 0.000 2.123 163 Q HA -0.066 4.274 4.340 -0.001 0.000 0.199 163 Q C 2.055 178.107 176.000 0.085 0.000 0.966 163 Q CA 0.821 56.651 55.803 0.045 0.000 0.845 163 Q CB -0.052 28.696 28.738 0.017 0.000 0.907 163 Q HN 0.135 nan 8.270 nan 0.000 0.439 164 I N 0.841 121.457 120.570 0.077 0.000 2.179 164 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 164 I C 2.039 178.209 176.117 0.087 0.000 1.088 164 I CA 1.647 63.015 61.300 0.113 0.000 1.357 164 I CB -1.232 36.825 38.000 0.094 0.000 1.051 164 I HN 0.396 nan 8.210 nan 0.000 0.409 165 E N 0.280 120.515 120.200 0.057 0.000 2.058 165 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 165 E C 2.349 178.974 176.600 0.041 0.000 0.997 165 E CA 1.225 57.650 56.400 0.041 0.000 0.801 165 E CB -0.191 29.525 29.700 0.027 0.000 0.746 165 E HN 0.343 nan 8.360 nan 0.000 0.450 166 R N 0.789 121.317 120.500 0.047 0.000 2.083 166 R HA -0.171 4.169 4.340 -0.001 0.000 0.237 166 R C 1.398 177.730 176.300 0.053 0.000 1.137 166 R CA 1.870 57.997 56.100 0.046 0.000 0.951 166 R CB 0.052 30.382 30.300 0.049 0.000 0.851 166 R HN 0.100 nan 8.270 nan 0.000 0.434 167 D N -1.065 119.381 120.400 0.076 0.000 2.347 167 D HA -0.057 4.582 4.640 -0.001 0.000 0.213 167 D C 1.378 177.702 176.300 0.039 0.000 0.985 167 D CA 1.407 55.447 54.000 0.068 0.000 0.879 167 D CB 0.397 41.270 40.800 0.122 0.000 0.919 167 D HN 0.455 nan 8.370 nan 0.000 0.526 168 T N -2.436 112.146 114.554 0.048 0.000 3.040 168 T HA 0.074 4.423 4.350 -0.001 0.000 0.250 168 T C 1.523 176.240 174.700 0.029 0.000 1.058 168 T CA -0.129 61.997 62.100 0.043 0.000 0.988 168 T CB 0.477 69.379 68.868 0.057 0.000 0.993 168 T HN -0.177 nan 8.240 nan 0.000 0.519 169 E N 1.401 121.613 120.200 0.020 0.000 2.097 169 E HA -0.002 4.347 4.350 -0.001 0.000 0.196 169 E C 0.682 177.283 176.600 0.003 0.000 1.000 169 E CA 1.211 57.615 56.400 0.006 0.000 0.804 169 E CB 0.045 29.751 29.700 0.010 0.000 0.740 169 E HN 0.390 nan 8.360 nan 0.000 0.454 170 R N 0.627 121.134 120.500 0.012 0.000 2.807 170 R HA 0.202 4.541 4.340 -0.001 0.000 0.276 170 R C -0.982 175.326 176.300 0.014 0.000 0.979 170 R CA -0.718 55.391 56.100 0.015 0.000 0.928 170 R CB 1.033 31.344 30.300 0.019 0.000 1.191 170 R HN -0.164 nan 8.270 nan 0.000 0.471 171 D N 1.183 121.591 120.400 0.014 0.000 2.506 171 D HA 0.043 4.682 4.640 -0.001 0.000 0.234 171 D C -0.171 176.058 176.300 -0.119 0.000 1.143 171 D CA 0.672 54.632 54.000 -0.067 0.000 0.871 171 D CB 0.611 41.351 40.800 -0.100 0.000 1.190 171 D HN 0.161 nan 8.370 nan 0.000 0.459 172 R N 1.855 122.209 120.500 -0.243 0.000 2.515 172 R HA 0.341 4.681 4.340 -0.001 0.000 0.291 172 R C -1.840 174.286 176.300 -0.290 0.000 1.046 172 R CA -0.523 55.471 56.100 -0.176 0.000 0.914 172 R CB 0.235 30.459 30.300 -0.126 0.000 1.191 172 R HN 0.144 nan 8.270 nan 0.000 0.435 173 F N 4.742 124.654 119.950 -0.064 0.000 2.399 173 F HA 0.546 5.072 4.527 -0.001 0.000 0.334 173 F C -0.363 175.388 175.800 -0.081 0.000 1.097 173 F CA -0.626 57.334 58.000 -0.066 0.000 1.076 173 F CB 1.294 40.270 39.000 -0.040 0.000 1.162 173 F HN 0.257 nan 8.300 nan 0.000 0.495 174 L N 2.274 123.562 121.223 0.108 0.000 2.410 174 L HA 0.438 4.778 4.340 -0.001 0.000 0.270 174 L C -0.013 176.890 176.870 0.055 0.000 0.983 174 L CA -0.501 54.355 54.840 0.028 0.000 0.822 174 L CB 2.014 44.030 42.059 -0.071 0.000 1.285 174 L HN 0.661 nan 8.230 nan 0.000 0.409 175 S N 1.425 117.151 115.700 0.044 0.000 2.634 175 S HA 0.550 5.019 4.470 -0.001 0.000 0.261 175 S C 1.373 175.996 174.600 0.038 0.000 1.271 175 S CA -0.009 58.215 58.200 0.040 0.000 0.985 175 S CB 1.195 64.412 63.200 0.029 0.000 0.968 175 S HN 0.735 nan 8.310 nan 0.000 0.568 176 A N 1.129 123.972 122.820 0.039 0.000 1.883 176 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 176 A C -0.357 177.253 177.584 0.044 0.000 1.186 176 A CA 1.674 53.736 52.037 0.043 0.000 0.624 176 A CB -2.245 16.781 19.000 0.043 0.000 0.822 176 A HN 0.747 nan 8.150 nan 0.000 0.444 177 P HA -0.102 nan 4.420 nan 0.000 0.217 177 P C 1.016 178.346 177.300 0.049 0.000 1.151 177 P CA 1.313 64.438 63.100 0.042 0.000 0.828 177 P CB -0.079 31.642 31.700 0.035 0.000 0.788 178 E N -0.286 119.943 120.200 0.047 0.000 2.204 178 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 178 E C 2.017 178.665 176.600 0.080 0.000 0.989 178 E CA 0.982 57.416 56.400 0.058 0.000 0.824 178 E CB -0.487 29.235 29.700 0.037 0.000 0.756 178 E HN 0.176 nan 8.360 nan 0.000 0.477 179 A N 1.030 123.887 122.820 0.061 0.000 1.968 179 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 179 A C 2.456 180.100 177.584 0.100 0.000 1.169 179 A CA 0.768 52.851 52.037 0.077 0.000 0.638 179 A CB -0.399 18.629 19.000 0.045 0.000 0.812 179 A HN 0.098 nan 8.150 nan 0.000 0.446 180 V N -0.036 119.920 119.914 0.070 0.000 2.307 180 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 180 V C 2.588 178.718 176.094 0.059 0.000 1.045 180 V CA 2.357 64.687 62.300 0.049 0.000 1.024 180 V CB -0.565 31.281 31.823 0.038 0.000 0.651 180 V HN 0.714 nan 8.190 nan 0.000 0.449 181 E N -0.444 119.801 120.200 0.076 0.000 2.153 181 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 181 E C 1.943 178.603 176.600 0.101 0.000 0.988 181 E CA 1.428 57.872 56.400 0.075 0.000 0.811 181 E CB -0.396 29.351 29.700 0.078 0.000 0.746 181 E HN 0.692 nan 8.360 nan 0.000 0.466 182 Y N -0.728 119.576 120.300 0.005 0.000 2.516 182 Y HA 0.128 4.678 4.550 -0.001 0.000 0.291 182 Y C 1.460 177.360 175.900 -0.000 0.000 1.131 182 Y CA 1.379 59.482 58.100 0.005 0.000 1.281 182 Y CB 0.378 38.844 38.460 0.010 0.000 1.013 182 Y HN 0.174 nan 8.280 nan 0.000 0.554 183 G N -0.378 108.462 108.800 0.067 0.000 2.157 183 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.239 183 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.239 183 G C 0.927 175.856 174.900 0.049 0.000 0.982 183 G CA 0.377 45.479 45.100 0.003 0.000 0.650 183 G HN 0.365 nan 8.290 nan 0.000 0.527 184 L N 0.320 121.624 121.223 0.136 0.000 2.056 184 L HA 0.280 4.620 4.340 -0.001 0.000 0.207 184 L C 1.621 178.502 176.870 0.018 0.000 1.078 184 L CA 2.793 57.697 54.840 0.107 0.000 0.749 184 L CB -0.562 41.576 42.059 0.131 0.000 0.901 184 L HN 0.823 nan 8.230 nan 0.000 0.433 185 V N -4.887 115.028 119.914 0.003 0.000 3.102 185 V HA 0.458 4.577 4.120 -0.001 0.000 0.312 185 V C 0.574 176.616 176.094 -0.086 0.000 1.135 185 V CA -0.858 61.406 62.300 -0.061 0.000 1.022 185 V CB 1.737 33.535 31.823 -0.041 0.000 1.056 185 V HN 0.031 nan 8.190 nan 0.000 0.436 186 D N 1.071 121.358 120.400 -0.187 0.000 2.240 186 D HA 0.156 4.796 4.640 -0.001 0.000 0.206 186 D C 0.913 177.143 176.300 -0.116 0.000 0.963 186 D CA 1.671 55.564 54.000 -0.177 0.000 0.863 186 D CB 0.796 41.431 40.800 -0.274 0.000 0.973 186 D HN 0.899 nan 8.370 nan 0.000 0.501 187 S N -0.746 114.891 115.700 -0.104 0.000 2.636 187 S HA 0.491 4.961 4.470 -0.001 0.000 0.268 187 S C -1.133 173.576 174.600 0.181 0.000 1.159 187 S CA -0.957 57.280 58.200 0.062 0.000 0.815 187 S CB 1.258 64.533 63.200 0.125 0.000 1.130 187 S HN -0.023 nan 8.310 nan 0.000 0.471 188 I N 1.315 121.981 120.570 0.159 0.000 2.359 188 I HA 0.394 4.563 4.170 -0.001 0.000 0.294 188 I C -0.746 175.445 176.117 0.123 0.000 0.987 188 I CA -0.843 60.539 61.300 0.137 0.000 1.225 188 I CB 1.326 39.369 38.000 0.073 0.000 1.366 188 I HN 0.485 nan 8.210 nan 0.000 0.466 189 L N 5.906 127.175 121.223 0.076 0.000 2.289 189 L HA 0.395 4.735 4.340 -0.001 0.000 0.285 189 L C 0.586 177.421 176.870 -0.058 0.000 1.049 189 L CA 0.043 54.867 54.840 -0.027 0.000 0.804 189 L CB 1.627 43.610 42.059 -0.127 0.000 1.195 189 L HN 0.714 nan 8.230 nan 0.000 0.428 190 T N -0.232 114.264 114.554 -0.096 0.000 3.174 190 T HA 0.217 4.566 4.350 -0.001 0.000 0.252 190 T C 0.026 174.468 174.700 -0.430 0.000 0.984 190 T CA 0.222 62.175 62.100 -0.245 0.000 1.113 190 T CB 0.340 69.077 68.868 -0.219 0.000 1.088 190 T HN 0.407 nan 8.240 nan 0.000 0.442 191 H N 1.448 120.514 119.070 -0.006 0.000 2.771 191 H HA 0.557 5.112 4.556 -0.001 0.000 0.361 191 H C -0.485 174.829 175.328 -0.023 0.000 1.108 191 H CA -1.011 55.032 56.048 -0.010 0.000 1.201 191 H CB 1.797 31.557 29.762 -0.004 0.000 1.681 191 H HN 0.023 nan 8.280 nan 0.000 0.534 192 R N 2.512 123.070 120.500 0.097 0.000 2.583 192 R HA -0.017 4.323 4.340 -0.001 0.000 0.274 192 R C -0.225 176.090 176.300 0.026 0.000 0.998 192 R CA 0.767 56.884 56.100 0.028 0.000 1.081 192 R CB -0.441 29.869 30.300 0.016 0.000 0.940 192 R HN 0.971 nan 8.270 nan 0.000 0.413 193 N N 0.000 118.700 118.700 0.000 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.051 53.050 0.002 0.000 0.885 193 N CB 0.000 38.489 38.487 0.003 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667