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 2dg8_1_C DATA FIRST_RESID 9 DATA SEQUENCE QRRERILAAT LDLIAEEGIA RVSHRRIAQR AGVPLGSMTY HFTGIEQLLR DATA SEQUENCE EAFGRFTDHI VAVFDEHLGA AADRDEAREA VADLVHELSE DSQRDLVLTQ DATA SEQUENCE ELYTLAARQP AYRELTHEWM RRSRVHLEKH FDPGTARQLD ALIEGLTLHR DATA SEQUENCE ALAREPHGRA LTLEAIARIT TTDR 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.832 176.000 -0.279 0.000 1.003 9 Q CA 0.000 55.490 55.803 -0.521 0.000 1.022 9 Q CB 0.000 28.463 28.738 -0.458 0.000 1.108 10 R N 0.162 120.562 120.500 -0.168 0.000 2.103 10 R HA 0.658 4.998 4.340 -0.000 0.000 0.155 10 R C -0.383 175.752 176.300 -0.275 0.000 1.173 10 R CA -1.169 54.851 56.100 -0.134 0.000 1.504 10 R CB 0.182 30.465 30.300 -0.029 0.000 1.742 10 R HN 0.228 nan 8.270 nan 0.000 0.595 11 R N 1.530 121.850 120.500 -0.300 0.000 2.555 11 R HA -0.161 4.179 4.340 -0.000 0.000 0.307 11 R C -0.184 176.076 176.300 -0.066 0.000 1.019 11 R CA 0.484 56.436 56.100 -0.247 0.000 0.859 11 R CB -1.414 28.608 30.300 -0.463 0.000 2.370 11 R HN 0.714 nan 8.270 nan 0.000 0.504 12 E N 2.654 122.837 120.200 -0.028 0.000 2.204 12 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 12 E C 1.371 177.974 176.600 0.005 0.000 0.990 12 E CA 1.625 58.031 56.400 0.010 0.000 0.821 12 E CB 0.069 29.774 29.700 0.010 0.000 0.750 12 E HN 0.579 nan 8.360 nan 0.000 0.477 13 R N -0.254 120.240 120.500 -0.010 0.000 2.081 13 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 13 R C 2.336 178.631 176.300 -0.008 0.000 1.131 13 R CA 1.327 57.421 56.100 -0.011 0.000 0.960 13 R CB -0.381 29.910 30.300 -0.015 0.000 0.856 13 R HN 0.278 nan 8.270 nan 0.000 0.436 14 I N 0.993 121.566 120.570 0.006 0.000 2.226 14 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 14 I C 2.321 178.419 176.117 -0.031 0.000 1.100 14 I CA 1.306 62.614 61.300 0.013 0.000 1.374 14 I CB -0.265 37.800 38.000 0.108 0.000 1.057 14 I HN 0.151 nan 8.210 nan 0.000 0.413 15 L N 0.443 121.667 121.223 0.002 0.000 2.017 15 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 15 L C 2.896 179.732 176.870 -0.056 0.000 1.073 15 L CA 1.442 56.261 54.840 -0.034 0.000 0.745 15 L CB -0.794 41.292 42.059 0.045 0.000 0.894 15 L HN 0.244 nan 8.230 nan 0.000 0.432 16 A N 0.096 122.899 122.820 -0.028 0.000 1.883 16 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 16 A C 2.515 180.065 177.584 -0.056 0.000 1.186 16 A CA 1.940 53.956 52.037 -0.034 0.000 0.624 16 A CB -0.796 18.193 19.000 -0.019 0.000 0.822 16 A HN 0.419 nan 8.150 nan 0.000 0.444 17 A N -1.254 121.534 122.820 -0.054 0.000 1.933 17 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 17 A C 2.278 179.808 177.584 -0.090 0.000 1.175 17 A CA 2.225 54.226 52.037 -0.059 0.000 0.628 17 A CB -1.217 17.757 19.000 -0.042 0.000 0.814 17 A HN 0.439 nan 8.150 nan 0.000 0.444 18 T N 0.145 114.627 114.554 -0.120 0.000 2.746 18 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 18 T C 1.757 176.330 174.700 -0.212 0.000 1.039 18 T CA 1.518 63.514 62.100 -0.173 0.000 1.142 18 T CB -0.289 68.440 68.868 -0.231 0.000 0.866 18 T HN 0.216 nan 8.240 nan 0.000 0.444 19 L N 1.462 122.564 121.223 -0.203 0.000 2.056 19 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 19 L C 2.146 178.920 176.870 -0.160 0.000 1.078 19 L CA 1.691 56.399 54.840 -0.221 0.000 0.749 19 L CB -0.867 41.107 42.059 -0.140 0.000 0.901 19 L HN 0.155 nan 8.230 nan 0.000 0.433 20 D N -0.812 119.522 120.400 -0.110 0.000 2.123 20 D HA -0.228 4.411 4.640 -0.000 0.000 0.196 20 D C 2.318 178.567 176.300 -0.085 0.000 0.992 20 D CA 1.172 55.123 54.000 -0.082 0.000 0.833 20 D CB -0.181 40.583 40.800 -0.060 0.000 0.954 20 D HN 0.293 nan 8.370 nan 0.000 0.455 21 L N 0.482 121.648 121.223 -0.094 0.000 2.027 21 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 21 L C 2.341 179.155 176.870 -0.094 0.000 1.074 21 L CA 0.991 55.781 54.840 -0.084 0.000 0.745 21 L CB -0.168 41.842 42.059 -0.083 0.000 0.898 21 L HN -0.030 nan 8.230 nan 0.000 0.433 22 I N 0.186 120.676 120.570 -0.134 0.000 2.163 22 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 22 I C 2.820 178.880 176.117 -0.094 0.000 1.085 22 I CA 1.288 62.511 61.300 -0.128 0.000 1.347 22 I CB -0.672 37.201 38.000 -0.211 0.000 1.044 22 I HN 0.359 nan 8.210 nan 0.000 0.408 23 A N 0.535 123.289 122.820 -0.109 0.000 1.883 23 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 23 A C 2.216 179.766 177.584 -0.057 0.000 1.186 23 A CA 1.984 53.970 52.037 -0.085 0.000 0.624 23 A CB -0.579 18.369 19.000 -0.087 0.000 0.822 23 A HN 0.495 nan 8.150 nan 0.000 0.444 24 E N -0.805 119.362 120.200 -0.054 0.000 2.051 24 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 24 E C 1.694 178.273 176.600 -0.035 0.000 0.979 24 E CA 1.253 57.629 56.400 -0.040 0.000 0.803 24 E CB -0.074 29.604 29.700 -0.037 0.000 0.761 24 E HN 0.737 nan 8.360 nan 0.000 0.451 25 E N -0.222 119.954 120.200 -0.040 0.000 2.489 25 E HA 0.213 4.563 4.350 -0.000 0.000 0.204 25 E C 0.171 176.751 176.600 -0.032 0.000 1.006 25 E CA 0.125 56.505 56.400 -0.033 0.000 0.936 25 E CB 1.341 31.021 29.700 -0.034 0.000 1.002 25 E HN 0.204 nan 8.360 nan 0.000 0.488 26 G N 1.452 110.229 108.800 -0.037 0.000 2.675 26 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.686 26 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.686 26 G C 0.193 175.072 174.900 -0.034 0.000 1.215 26 G CA -0.369 44.713 45.100 -0.029 0.000 0.777 26 G HN 0.193 nan 8.290 nan 0.000 0.638 27 I N 1.080 121.638 120.570 -0.021 0.000 2.454 27 I HA -0.037 4.133 4.170 -0.000 0.000 0.254 27 I C 2.673 178.771 176.117 -0.033 0.000 1.156 27 I CA 2.325 63.611 61.300 -0.022 0.000 1.433 27 I CB -0.133 37.876 38.000 0.014 0.000 1.082 27 I HN 0.901 nan 8.210 nan 0.000 0.432 28 A N 0.373 123.177 122.820 -0.028 0.000 2.067 28 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 28 A C 2.077 179.641 177.584 -0.034 0.000 1.158 28 A CA 0.834 52.854 52.037 -0.028 0.000 0.661 28 A CB -0.362 18.625 19.000 -0.022 0.000 0.801 28 A HN 0.336 nan 8.150 nan 0.000 0.452 29 R N -0.227 120.251 120.500 -0.036 0.000 2.313 29 R HA 0.102 4.441 4.340 -0.000 0.000 0.199 29 R C -0.195 176.078 176.300 -0.046 0.000 0.958 29 R CA 0.045 56.123 56.100 -0.037 0.000 1.047 29 R CB -0.480 29.799 30.300 -0.035 0.000 0.955 29 R HN 0.307 nan 8.270 nan 0.000 0.481 30 V N 2.887 122.767 119.914 -0.056 0.000 2.421 30 V HA 0.014 4.133 4.120 -0.000 0.000 0.271 30 V C 0.492 176.549 176.094 -0.062 0.000 1.031 30 V CA 0.193 62.454 62.300 -0.066 0.000 1.032 30 V CB 0.565 32.336 31.823 -0.087 0.000 1.009 30 V HN 0.273 nan 8.190 nan 0.000 0.477 31 S N 2.307 117.982 115.700 -0.041 0.000 2.569 31 S HA 0.476 4.946 4.470 -0.000 0.000 0.280 31 S C 0.587 175.217 174.600 0.050 0.000 1.111 31 S CA -0.810 57.363 58.200 -0.046 0.000 0.887 31 S CB 1.229 64.407 63.200 -0.037 0.000 1.095 31 S HN 0.664 nan 8.310 nan 0.000 0.476 32 H N 0.705 119.769 119.070 -0.010 0.000 2.352 32 H HA -0.095 4.460 4.556 -0.000 0.000 0.299 32 H C 2.389 177.721 175.328 0.006 0.000 1.097 32 H CA 1.778 57.829 56.048 0.005 0.000 1.311 32 H CB 0.047 29.827 29.762 0.029 0.000 1.377 32 H HN 0.647 nan 8.280 nan 0.000 0.504 33 R N 1.303 121.884 120.500 0.136 0.000 2.083 33 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 33 R C 2.299 178.625 176.300 0.043 0.000 1.137 33 R CA 1.470 57.613 56.100 0.072 0.000 0.951 33 R CB 0.006 30.333 30.300 0.046 0.000 0.851 33 R HN 0.249 nan 8.270 nan 0.000 0.434 34 R N -0.035 120.482 120.500 0.029 0.000 2.092 34 R HA -0.038 4.301 4.340 -0.000 0.000 0.231 34 R C 2.369 178.672 176.300 0.005 0.000 1.119 34 R CA 1.574 57.679 56.100 0.009 0.000 0.970 34 R CB -0.243 30.053 30.300 -0.006 0.000 0.864 34 R HN 0.325 nan 8.270 nan 0.000 0.440 35 I N 0.432 121.010 120.570 0.013 0.000 2.252 35 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 35 I C 2.579 178.701 176.117 0.008 0.000 1.102 35 I CA 1.059 62.359 61.300 -0.001 0.000 1.385 35 I CB -0.373 37.624 38.000 -0.004 0.000 1.064 35 I HN 0.170 nan 8.210 nan 0.000 0.414 36 A N 0.355 123.191 122.820 0.027 0.000 1.908 36 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 36 A C 2.258 179.851 177.584 0.014 0.000 1.181 36 A CA 1.685 53.737 52.037 0.024 0.000 0.627 36 A CB -0.625 18.395 19.000 0.034 0.000 0.818 36 A HN 0.485 nan 8.150 nan 0.000 0.445 37 Q N -0.909 118.898 119.800 0.012 0.000 2.079 37 Q HA -0.150 4.189 4.340 -0.000 0.000 0.200 37 Q C 2.378 178.378 176.000 -0.001 0.000 0.974 37 Q CA 1.500 57.306 55.803 0.005 0.000 0.840 37 Q CB -0.167 28.573 28.738 0.004 0.000 0.898 37 Q HN 0.633 nan 8.270 nan 0.000 0.430 38 R N 0.226 120.723 120.500 -0.006 0.000 2.075 38 R HA -0.046 4.293 4.340 -0.000 0.000 0.232 38 R C 2.215 178.508 176.300 -0.012 0.000 1.126 38 R CA 1.143 57.236 56.100 -0.013 0.000 0.963 38 R CB -0.252 30.035 30.300 -0.022 0.000 0.858 38 R HN 0.179 nan 8.270 nan 0.000 0.435 39 A N -0.055 122.760 122.820 -0.009 0.000 2.066 39 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 39 A C 1.578 179.159 177.584 -0.004 0.000 1.157 39 A CA 1.145 53.178 52.037 -0.007 0.000 0.670 39 A CB -0.376 18.623 19.000 -0.001 0.000 0.804 39 A HN 0.480 nan 8.150 nan 0.000 0.453 40 G N -1.319 107.480 108.800 -0.002 0.000 2.147 40 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.244 40 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.244 40 G C 0.325 175.225 174.900 -0.000 0.000 1.005 40 G CA 0.739 45.838 45.100 -0.002 0.000 0.713 40 G HN 1.760 nan 8.290 nan 0.000 0.515 41 V N -2.873 117.044 119.914 0.005 0.000 2.994 41 V HA 0.963 5.082 4.120 -0.000 0.000 0.318 41 V C -1.639 174.462 176.094 0.011 0.000 1.085 41 V CA -2.247 60.058 62.300 0.008 0.000 0.998 41 V CB 1.823 33.657 31.823 0.019 0.000 1.063 41 V HN 0.158 nan 8.190 nan 0.000 0.447 42 P HA 0.150 nan 4.420 nan 0.000 0.274 42 P C 0.677 177.988 177.300 0.018 0.000 1.231 42 P CA -0.340 62.765 63.100 0.007 0.000 0.790 42 P CB 1.349 33.046 31.700 -0.005 0.000 0.951 43 L N 3.186 124.421 121.223 0.021 0.000 2.043 43 L HA -0.123 4.216 4.340 -0.000 0.000 0.212 43 L C 2.459 179.343 176.870 0.023 0.000 1.075 43 L CA 2.739 57.596 54.840 0.029 0.000 0.752 43 L CB -1.583 40.500 42.059 0.040 0.000 0.891 43 L HN 0.613 nan 8.230 nan 0.000 0.432 44 G N -1.967 106.848 108.800 0.024 0.000 2.462 44 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 44 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 44 G C 1.569 176.501 174.900 0.054 0.000 1.121 44 G CA 0.881 46.001 45.100 0.032 0.000 0.758 44 G HN 0.497 nan 8.290 nan 0.000 0.559 45 S N 0.426 116.159 115.700 0.054 0.000 2.419 45 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 45 S C 2.429 177.178 174.600 0.247 0.000 1.016 45 S CA 1.009 59.294 58.200 0.141 0.000 0.974 45 S CB -0.169 63.115 63.200 0.141 0.000 0.786 45 S HN 0.230 nan 8.310 nan 0.000 0.492 46 M N 1.550 121.210 119.600 0.100 0.000 2.059 46 M HA -0.076 4.403 4.480 -0.000 0.000 0.259 46 M C 2.468 178.794 176.300 0.044 0.000 1.072 46 M CA 1.861 57.174 55.300 0.022 0.000 1.117 46 M CB -2.323 30.042 32.600 -0.393 0.000 1.320 46 M HN 0.473 nan 8.290 nan 0.000 0.408 47 T N -2.983 111.548 114.554 -0.039 0.000 3.160 47 T HA -0.095 4.255 4.350 -0.000 0.000 0.257 47 T C 1.594 176.311 174.700 0.029 0.000 1.147 47 T CA 0.378 62.492 62.100 0.024 0.000 1.064 47 T CB -0.673 68.220 68.868 0.042 0.000 0.949 47 T HN 0.361 nan 8.240 nan 0.000 0.526 48 Y N 1.033 121.275 120.300 -0.097 0.000 2.314 48 Y HA 0.081 4.631 4.550 -0.000 0.000 0.294 48 Y C 2.373 178.052 175.900 -0.369 0.000 1.119 48 Y CA 1.018 58.980 58.100 -0.231 0.000 1.179 48 Y CB 0.104 38.377 38.460 -0.312 0.000 1.025 48 Y HN 0.294 nan 8.280 nan 0.000 0.541 49 H N -1.789 117.280 119.070 -0.001 0.000 2.582 49 H HA 0.197 4.753 4.556 -0.000 0.000 0.269 49 H C -0.697 174.188 175.328 -0.739 0.000 0.962 49 H CA 0.426 56.260 56.048 -0.357 0.000 1.230 49 H CB 0.348 29.867 29.762 -0.405 0.000 1.445 49 H HN 0.109 nan 8.280 nan 0.000 0.528 50 F N 0.456 120.463 119.950 0.095 0.000 2.556 50 F HA 0.141 4.667 4.527 -0.000 0.000 0.314 50 F C 1.510 177.340 175.800 0.051 0.000 1.106 50 F CA -0.754 57.288 58.000 0.070 0.000 0.911 50 F CB 1.686 40.739 39.000 0.088 0.000 1.190 50 F HN -0.172 nan 8.300 nan 0.000 0.448 51 T N -1.040 113.640 114.554 0.211 0.000 3.007 51 T HA 0.435 4.785 4.350 -0.000 0.000 0.270 51 T C 0.700 175.506 174.700 0.177 0.000 1.107 51 T CA 0.732 62.914 62.100 0.138 0.000 1.118 51 T CB -0.337 68.588 68.868 0.095 0.000 0.889 51 T HN 1.047 nan 8.240 nan 0.000 0.506 52 G N -0.247 108.703 108.800 0.250 0.000 2.321 52 G HA2 0.388 4.348 3.960 -0.000 0.000 0.298 52 G HA3 0.388 4.348 3.960 -0.000 0.000 0.298 52 G C -0.173 174.856 174.900 0.214 0.000 1.385 52 G CA -0.459 44.783 45.100 0.236 0.000 0.856 52 G HN -0.011 nan 8.290 nan 0.000 0.584 53 I N 0.538 121.188 120.570 0.133 0.000 2.236 53 I HA -0.140 4.029 4.170 -0.000 0.000 0.249 53 I C 2.608 178.774 176.117 0.083 0.000 1.102 53 I CA 1.878 63.214 61.300 0.060 0.000 1.365 53 I CB -0.078 37.906 38.000 -0.026 0.000 1.051 53 I HN 0.691 nan 8.210 nan 0.000 0.420 54 E N 0.146 120.418 120.200 0.120 0.000 2.033 54 E HA -0.315 4.035 4.350 -0.000 0.000 0.199 54 E C 2.194 178.912 176.600 0.197 0.000 1.011 54 E CA 1.905 58.413 56.400 0.180 0.000 0.815 54 E CB -0.213 29.574 29.700 0.146 0.000 0.755 54 E HN 0.624 nan 8.360 nan 0.000 0.451 55 Q N 0.202 120.107 119.800 0.175 0.000 2.050 55 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 55 Q C 2.504 178.627 176.000 0.204 0.000 0.980 55 Q CA 1.484 57.413 55.803 0.210 0.000 0.840 55 Q CB -0.195 28.706 28.738 0.271 0.000 0.898 55 Q HN 0.217 nan 8.270 nan 0.000 0.424 56 L N 0.407 121.665 121.223 0.057 0.000 2.013 56 L HA -0.210 4.129 4.340 -0.000 0.000 0.212 56 L C 2.063 178.830 176.870 -0.171 0.000 1.073 56 L CA 1.532 56.141 54.840 -0.385 0.000 0.753 56 L CB -0.665 41.077 42.059 -0.528 0.000 0.890 56 L HN 0.291 nan 8.230 nan 0.000 0.432 57 L N -0.296 120.923 121.223 -0.006 0.000 2.046 57 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 57 L C 2.776 179.834 176.870 0.313 0.000 1.077 57 L CA 1.598 56.483 54.840 0.075 0.000 0.747 57 L CB -1.195 40.953 42.059 0.149 0.000 0.896 57 L HN 0.378 nan 8.230 nan 0.000 0.432 58 R N 0.268 121.015 120.500 0.410 0.000 2.080 58 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 58 R C 2.082 178.547 176.300 0.276 0.000 1.137 58 R CA 1.939 58.271 56.100 0.387 0.000 0.943 58 R CB -0.278 30.115 30.300 0.154 0.000 0.846 58 R HN 0.498 nan 8.270 nan 0.000 0.431 59 E N -0.362 119.962 120.200 0.206 0.000 2.107 59 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 59 E C 1.957 178.647 176.600 0.149 0.000 0.982 59 E CA 0.955 57.471 56.400 0.193 0.000 0.809 59 E CB -0.076 29.786 29.700 0.271 0.000 0.756 59 E HN 0.433 nan 8.360 nan 0.000 0.459 60 A N 0.893 123.739 122.820 0.044 0.000 1.858 60 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 60 A C 1.903 179.519 177.584 0.054 0.000 1.190 60 A CA 1.128 53.134 52.037 -0.053 0.000 0.617 60 A CB -0.910 17.927 19.000 -0.272 0.000 0.827 60 A HN 0.235 nan 8.150 nan 0.000 0.443 61 F N 0.242 120.280 119.950 0.145 0.000 2.451 61 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 61 F C 2.491 178.458 175.800 0.277 0.000 1.101 61 F CA 0.310 58.444 58.000 0.224 0.000 1.436 61 F CB -0.073 39.043 39.000 0.193 0.000 1.074 61 F HN 0.364 nan 8.300 nan 0.000 0.553 62 G N -0.104 108.920 108.800 0.374 0.000 2.394 62 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 62 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 62 G C 1.833 176.882 174.900 0.248 0.000 1.165 62 G CA 0.186 45.447 45.100 0.270 0.000 0.784 62 G HN 0.074 nan 8.290 nan 0.000 0.535 63 R N -0.262 120.377 120.500 0.232 0.000 2.092 63 R HA 0.028 4.368 4.340 -0.000 0.000 0.231 63 R C 2.205 178.657 176.300 0.253 0.000 1.119 63 R CA 0.690 56.908 56.100 0.197 0.000 0.970 63 R CB -1.047 29.342 30.300 0.148 0.000 0.864 63 R HN 0.517 nan 8.270 nan 0.000 0.440 64 F N 1.607 121.679 119.950 0.202 0.000 2.146 64 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 64 F C 2.048 178.039 175.800 0.318 0.000 1.096 64 F CA 1.563 59.712 58.000 0.247 0.000 1.275 64 F CB -0.189 38.988 39.000 0.296 0.000 1.008 64 F HN -0.085 nan 8.300 nan 0.000 0.480 65 T N 0.236 114.970 114.554 0.300 0.000 2.720 65 T HA -0.200 4.149 4.350 -0.000 0.000 0.268 65 T C 1.339 176.128 174.700 0.148 0.000 1.037 65 T CA 1.705 63.978 62.100 0.289 0.000 1.144 65 T CB -0.440 68.635 68.868 0.345 0.000 0.864 65 T HN 0.282 nan 8.240 nan 0.000 0.444 66 D N 0.022 120.506 120.400 0.140 0.000 2.178 66 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 66 D C 1.832 178.180 176.300 0.080 0.000 0.980 66 D CA 1.131 55.197 54.000 0.110 0.000 0.842 66 D CB -0.415 40.455 40.800 0.116 0.000 0.948 66 D HN 0.544 nan 8.370 nan 0.000 0.472 67 H N 0.512 119.545 119.070 -0.061 0.000 2.326 67 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 67 H C 1.925 177.168 175.328 -0.142 0.000 1.081 67 H CA 1.179 57.162 56.048 -0.108 0.000 1.334 67 H CB -0.155 29.509 29.762 -0.165 0.000 1.385 67 H HN -0.039 nan 8.280 nan 0.000 0.504 68 I N 0.263 120.568 120.570 -0.441 0.000 2.252 68 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 68 I C 2.454 178.553 176.117 -0.030 0.000 1.102 68 I CA 0.755 61.807 61.300 -0.412 0.000 1.385 68 I CB -1.103 36.533 38.000 -0.606 0.000 1.064 68 I HN 0.238 nan 8.210 nan 0.000 0.414 69 V N 1.544 121.489 119.914 0.052 0.000 2.392 69 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 69 V C 2.843 179.038 176.094 0.169 0.000 1.059 69 V CA 1.791 64.172 62.300 0.136 0.000 1.051 69 V CB -1.127 30.766 31.823 0.115 0.000 0.658 69 V HN 0.458 nan 8.190 nan 0.000 0.455 70 A N -0.242 122.620 122.820 0.071 0.000 1.902 70 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 70 A C 2.379 179.995 177.584 0.053 0.000 1.181 70 A CA 2.005 54.077 52.037 0.059 0.000 0.623 70 A CB -0.674 18.337 19.000 0.018 0.000 0.818 70 A HN 0.344 nan 8.150 nan 0.000 0.443 71 V N -1.325 118.579 119.914 -0.016 0.000 2.407 71 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 71 V C 2.282 178.446 176.094 0.118 0.000 1.055 71 V CA 2.015 64.317 62.300 0.003 0.000 1.049 71 V CB -0.954 30.792 31.823 -0.128 0.000 0.662 71 V HN 0.579 nan 8.190 nan 0.000 0.455 72 F N 0.026 119.992 119.950 0.027 0.000 2.146 72 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 72 F C 2.448 178.285 175.800 0.061 0.000 1.096 72 F CA 1.847 59.897 58.000 0.084 0.000 1.275 72 F CB -0.250 38.835 39.000 0.142 0.000 1.008 72 F HN 0.175 nan 8.300 nan 0.000 0.480 73 D N 0.189 120.749 120.400 0.267 0.000 2.084 73 D HA -0.173 4.466 4.640 -0.000 0.000 0.194 73 D C 2.059 178.331 176.300 -0.046 0.000 0.990 73 D CA 1.391 55.459 54.000 0.113 0.000 0.826 73 D CB -0.168 40.760 40.800 0.214 0.000 0.971 73 D HN 0.384 nan 8.370 nan 0.000 0.453 74 E N -0.427 119.765 120.200 -0.013 0.000 2.070 74 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 74 E C 2.053 178.553 176.600 -0.167 0.000 1.004 74 E CA 1.306 57.646 56.400 -0.101 0.000 0.805 74 E CB -0.090 29.524 29.700 -0.143 0.000 0.744 74 E HN 0.462 nan 8.360 nan 0.000 0.451 75 H N -0.172 118.831 119.070 -0.111 0.000 2.294 75 H HA 0.018 4.574 4.556 -0.000 0.000 0.306 75 H C 2.094 177.345 175.328 -0.127 0.000 1.065 75 H CA 1.219 57.195 56.048 -0.120 0.000 1.343 75 H CB 0.021 29.690 29.762 -0.156 0.000 1.396 75 H HN 0.030 nan 8.280 nan 0.000 0.506 76 L N -0.449 120.755 121.223 -0.031 0.000 2.313 76 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 76 L C 2.601 179.318 176.870 -0.256 0.000 1.119 76 L CA 0.684 55.461 54.840 -0.106 0.000 0.809 76 L CB -0.390 41.643 42.059 -0.043 0.000 0.933 76 L HN 0.356 nan 8.230 nan 0.000 0.449 77 G N 0.157 108.704 108.800 -0.422 0.000 2.432 77 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 77 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 77 G C 1.758 176.624 174.900 -0.057 0.000 1.135 77 G CA 0.821 45.749 45.100 -0.286 0.000 0.767 77 G HN 0.444 nan 8.290 nan 0.000 0.550 78 A N 0.829 123.617 122.820 -0.052 0.000 1.970 78 A HA 0.594 4.914 4.320 -0.000 0.000 0.216 78 A C 1.871 179.464 177.584 0.014 0.000 1.170 78 A CA 1.009 53.037 52.037 -0.015 0.000 0.645 78 A CB -0.690 18.289 19.000 -0.035 0.000 0.816 78 A HN 1.112 nan 8.150 nan 0.000 0.447 79 A N -0.221 122.608 122.820 0.014 0.000 2.600 79 A HA 0.283 4.603 4.320 -0.000 0.000 0.253 79 A C 1.375 179.008 177.584 0.081 0.000 0.997 79 A CA 0.713 52.748 52.037 -0.003 0.000 0.820 79 A CB -0.126 18.832 19.000 -0.070 0.000 0.888 79 A HN 1.286 nan 8.150 nan 0.000 0.508 80 A N 2.460 125.293 122.820 0.023 0.000 1.956 80 A HA 0.372 4.692 4.320 -0.000 0.000 0.212 80 A C 0.728 178.366 177.584 0.091 0.000 1.188 80 A CA 1.484 53.562 52.037 0.068 0.000 0.675 80 A CB -0.151 18.861 19.000 0.020 0.000 0.845 80 A HN 1.000 nan 8.150 nan 0.000 0.455 81 D N -3.809 116.550 120.400 -0.067 0.000 2.798 81 D HA 0.393 5.033 4.640 -0.000 0.000 0.308 81 D C 0.617 176.668 176.300 -0.414 0.000 1.187 81 D CA -0.786 53.158 54.000 -0.094 0.000 1.033 81 D CB 0.309 41.085 40.800 -0.040 0.000 1.445 81 D HN -0.091 nan 8.370 nan 0.000 0.550 82 R N -0.467 119.869 120.500 -0.274 0.000 2.081 82 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 82 R C 0.786 177.028 176.300 -0.097 0.000 1.131 82 R CA 1.557 57.481 56.100 -0.293 0.000 0.960 82 R CB -0.450 29.788 30.300 -0.104 0.000 0.856 82 R HN 0.480 nan 8.270 nan 0.000 0.436 83 D N 0.692 121.057 120.400 -0.058 0.000 2.117 83 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 83 D C 1.696 177.972 176.300 -0.040 0.000 0.987 83 D CA 1.219 55.208 54.000 -0.018 0.000 0.829 83 D CB -0.111 40.681 40.800 -0.014 0.000 0.961 83 D HN 0.360 nan 8.370 nan 0.000 0.460 84 E N 0.336 120.482 120.200 -0.090 0.000 2.152 84 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 84 E C 2.061 178.604 176.600 -0.096 0.000 0.983 84 E CA 0.663 57.013 56.400 -0.084 0.000 0.818 84 E CB 0.030 29.676 29.700 -0.090 0.000 0.758 84 E HN 0.189 nan 8.360 nan 0.000 0.467 85 A N 1.875 124.584 122.820 -0.186 0.000 1.902 85 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 85 A C 2.104 179.725 177.584 0.061 0.000 1.181 85 A CA 1.135 53.098 52.037 -0.124 0.000 0.623 85 A CB -0.329 18.481 19.000 -0.317 0.000 0.818 85 A HN 0.069 nan 8.150 nan 0.000 0.443 86 R N -0.428 120.132 120.500 0.100 0.000 2.073 86 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 86 R C 2.064 178.383 176.300 0.031 0.000 1.134 86 R CA 1.337 57.491 56.100 0.090 0.000 0.952 86 R CB -0.355 29.996 30.300 0.085 0.000 0.850 86 R HN 0.508 nan 8.270 nan 0.000 0.433 87 E N 0.858 121.065 120.200 0.011 0.000 2.077 87 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 87 E C 2.054 178.652 176.600 -0.004 0.000 0.989 87 E CA 1.394 57.791 56.400 -0.006 0.000 0.800 87 E CB -0.261 29.431 29.700 -0.013 0.000 0.746 87 E HN 0.341 nan 8.360 nan 0.000 0.452 88 A N 1.179 124.002 122.820 0.005 0.000 1.902 88 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 88 A C 2.653 180.223 177.584 -0.023 0.000 1.181 88 A CA 1.518 53.569 52.037 0.022 0.000 0.623 88 A CB -0.744 18.272 19.000 0.027 0.000 0.818 88 A HN 0.134 nan 8.150 nan 0.000 0.443 89 V N -0.093 119.814 119.914 -0.012 0.000 2.332 89 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 89 V C 3.062 179.118 176.094 -0.064 0.000 1.055 89 V CA 1.989 64.263 62.300 -0.043 0.000 1.038 89 V CB -1.270 30.563 31.823 0.016 0.000 0.651 89 V HN 0.631 nan 8.190 nan 0.000 0.450 90 A N -0.044 122.763 122.820 -0.021 0.000 1.883 90 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 90 A C 1.985 179.563 177.584 -0.009 0.000 1.186 90 A CA 2.140 54.184 52.037 0.013 0.000 0.624 90 A CB -0.687 18.305 19.000 -0.014 0.000 0.822 90 A HN 0.545 nan 8.150 nan 0.000 0.444 91 D N -0.381 119.981 120.400 -0.064 0.000 2.092 91 D HA -0.159 4.480 4.640 -0.000 0.000 0.193 91 D C 1.867 177.996 176.300 -0.286 0.000 0.994 91 D CA 1.483 55.434 54.000 -0.081 0.000 0.828 91 D CB -0.634 40.196 40.800 0.050 0.000 0.963 91 D HN 0.323 nan 8.370 nan 0.000 0.450 92 L N 0.787 121.673 121.223 -0.562 0.000 1.990 92 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 92 L C 2.318 178.935 176.870 -0.422 0.000 1.072 92 L CA 1.483 55.827 54.840 -0.827 0.000 0.755 92 L CB -0.704 40.907 42.059 -0.747 0.000 0.889 92 L HN -0.080 nan 8.230 nan 0.000 0.432 93 V N -0.146 119.632 119.914 -0.227 0.000 2.252 93 V HA -0.395 3.724 4.120 -0.000 0.000 0.249 93 V C 2.571 178.595 176.094 -0.117 0.000 1.056 93 V CA 2.328 64.555 62.300 -0.122 0.000 1.022 93 V CB -0.945 30.874 31.823 -0.007 0.000 0.641 93 V HN 0.613 nan 8.190 nan 0.000 0.445 94 H N -0.831 118.164 119.070 -0.125 0.000 2.423 94 H HA -0.141 4.415 4.556 -0.001 0.000 0.297 94 H C 2.436 177.710 175.328 -0.090 0.000 1.075 94 H CA 1.707 57.703 56.048 -0.088 0.000 1.342 94 H CB 0.254 29.983 29.762 -0.055 0.000 1.395 94 H HN 0.586 nan 8.280 nan 0.000 0.530 95 E N 1.186 121.371 120.200 -0.024 0.000 2.047 95 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 95 E C 2.248 178.812 176.600 -0.060 0.000 0.987 95 E CA 0.419 56.801 56.400 -0.030 0.000 0.799 95 E CB 0.051 29.734 29.700 -0.029 0.000 0.752 95 E HN 0.337 nan 8.360 nan 0.000 0.449 96 L N 0.912 122.059 121.223 -0.127 0.000 2.131 96 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 96 L C 2.638 179.466 176.870 -0.070 0.000 1.092 96 L CA 1.463 56.237 54.840 -0.108 0.000 0.759 96 L CB -0.301 41.663 42.059 -0.158 0.000 0.903 96 L HN 0.237 nan 8.230 nan 0.000 0.435 97 S N -0.886 114.758 115.700 -0.094 0.000 2.492 97 S HA -0.027 4.443 4.470 -0.000 0.000 0.218 97 S C 0.883 175.438 174.600 -0.076 0.000 1.016 97 S CA -0.013 58.131 58.200 -0.094 0.000 0.916 97 S CB 0.029 63.132 63.200 -0.161 0.000 0.791 97 S HN 0.629 nan 8.310 nan 0.000 0.513 98 E N -0.219 119.946 120.200 -0.058 0.000 4.139 98 E HA 0.446 4.796 4.350 -0.000 0.000 0.227 98 E C -1.136 175.465 176.600 0.001 0.000 1.187 98 E CA -0.417 55.966 56.400 -0.029 0.000 1.324 98 E CB 0.505 30.186 29.700 -0.033 0.000 1.207 98 E HN 0.080 nan 8.360 nan 0.000 0.422 99 D N 0.041 120.446 120.400 0.008 0.000 2.153 99 D HA 0.037 4.677 4.640 -0.000 0.000 0.388 99 D C -0.525 175.794 176.300 0.031 0.000 1.014 99 D CA 0.289 54.303 54.000 0.023 0.000 0.906 99 D CB 1.371 42.190 40.800 0.033 0.000 1.552 99 D HN 0.173 nan 8.370 nan 0.000 0.522 100 S N 0.653 116.373 115.700 0.033 0.000 2.673 100 S HA 0.222 4.692 4.470 -0.000 0.000 0.256 100 S C 0.360 174.984 174.600 0.040 0.000 1.141 100 S CA -0.349 57.879 58.200 0.047 0.000 1.109 100 S CB 1.475 64.725 63.200 0.084 0.000 1.101 100 S HN -0.212 nan 8.310 nan 0.000 0.471 101 Q N 3.193 123.007 119.800 0.023 0.000 2.124 101 Q HA -0.005 4.334 4.340 -0.000 0.000 0.202 101 Q C 2.112 178.121 176.000 0.015 0.000 0.977 101 Q CA 1.811 57.623 55.803 0.013 0.000 0.850 101 Q CB -0.125 28.615 28.738 0.004 0.000 0.901 101 Q HN 0.785 nan 8.270 nan 0.000 0.429 102 R N 0.145 120.657 120.500 0.020 0.000 2.097 102 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 102 R C 1.209 177.530 176.300 0.035 0.000 1.135 102 R CA 2.061 58.168 56.100 0.011 0.000 0.934 102 R CB -0.382 29.927 30.300 0.015 0.000 0.846 102 R HN 0.247 nan 8.270 nan 0.000 0.431 103 D N 0.620 121.094 120.400 0.123 0.000 2.149 103 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 103 D C 1.806 178.203 176.300 0.161 0.000 0.990 103 D CA 1.035 55.198 54.000 0.271 0.000 0.839 103 D CB -0.256 40.724 40.800 0.300 0.000 0.948 103 D HN 0.205 nan 8.370 nan 0.000 0.460 104 L N 0.268 121.534 121.223 0.072 0.000 2.017 104 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 104 L C 2.116 178.983 176.870 -0.004 0.000 1.073 104 L CA 1.379 56.238 54.840 0.032 0.000 0.745 104 L CB -0.538 41.532 42.059 0.018 0.000 0.894 104 L HN -0.093 nan 8.230 nan 0.000 0.432 105 V N -0.190 119.711 119.914 -0.022 0.000 2.261 105 V HA -0.308 3.811 4.120 -0.000 0.000 0.246 105 V C 2.635 178.664 176.094 -0.108 0.000 1.047 105 V CA 2.120 64.391 62.300 -0.048 0.000 1.015 105 V CB -0.627 31.170 31.823 -0.043 0.000 0.642 105 V HN 0.453 nan 8.190 nan 0.000 0.446 106 L N -0.248 120.851 121.223 -0.207 0.000 2.079 106 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 106 L C 2.638 179.232 176.870 -0.460 0.000 1.081 106 L CA 2.032 56.612 54.840 -0.433 0.000 0.752 106 L CB -0.982 40.489 42.059 -0.980 0.000 0.896 106 L HN 0.388 nan 8.230 nan 0.000 0.433 107 T N -1.267 113.113 114.554 -0.290 0.000 2.746 107 T HA -0.191 4.158 4.350 -0.000 0.000 0.267 107 T C 1.904 176.419 174.700 -0.308 0.000 1.039 107 T CA 1.068 63.048 62.100 -0.200 0.000 1.142 107 T CB -0.107 68.696 68.868 -0.109 0.000 0.866 107 T HN 0.292 nan 8.240 nan 0.000 0.444 108 Q N 0.768 120.493 119.800 -0.125 0.000 2.172 108 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 108 Q C 2.365 178.348 176.000 -0.029 0.000 0.964 108 Q CA 0.892 56.693 55.803 -0.002 0.000 0.855 108 Q CB -0.262 28.502 28.738 0.043 0.000 0.918 108 Q HN 0.546 nan 8.270 nan 0.000 0.444 109 E N 0.604 120.756 120.200 -0.079 0.000 2.072 109 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 109 E C 2.058 178.531 176.600 -0.211 0.000 0.985 109 E CA 0.507 56.874 56.400 -0.055 0.000 0.801 109 E CB -0.154 29.581 29.700 0.058 0.000 0.750 109 E HN 0.176 nan 8.360 nan 0.000 0.452 110 L N 0.219 121.169 121.223 -0.455 0.000 2.093 110 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 110 L C 2.108 178.824 176.870 -0.258 0.000 1.085 110 L CA 1.574 55.962 54.840 -0.752 0.000 0.755 110 L CB -0.770 40.837 42.059 -0.754 0.000 0.904 110 L HN 0.146 nan 8.230 nan 0.000 0.435 111 Y N -0.739 119.505 120.300 -0.094 0.000 2.181 111 Y HA -0.268 4.281 4.550 -0.000 0.000 0.288 111 Y C 2.435 178.303 175.900 -0.053 0.000 1.146 111 Y CA 1.220 59.306 58.100 -0.023 0.000 1.164 111 Y CB -0.352 38.136 38.460 0.046 0.000 0.982 111 Y HN 0.212 nan 8.280 nan 0.000 0.515 112 T N 0.551 115.162 114.554 0.095 0.000 2.737 112 T HA -0.198 4.152 4.350 -0.000 0.000 0.265 112 T C 1.811 176.497 174.700 -0.023 0.000 1.038 112 T CA 1.242 63.360 62.100 0.031 0.000 1.144 112 T CB -0.569 68.306 68.868 0.012 0.000 0.866 112 T HN 0.139 nan 8.240 nan 0.000 0.434 113 L N 1.647 122.805 121.223 -0.107 0.000 1.989 113 L HA 0.028 4.368 4.340 -0.000 0.000 0.211 113 L C 2.628 179.442 176.870 -0.093 0.000 1.071 113 L CA 2.047 56.776 54.840 -0.186 0.000 0.749 113 L CB -1.119 40.686 42.059 -0.423 0.000 0.890 113 L HN 0.235 nan 8.230 nan 0.000 0.431 114 A N -0.744 122.047 122.820 -0.047 0.000 1.978 114 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 114 A C 2.415 180.031 177.584 0.053 0.000 1.170 114 A CA 1.778 53.849 52.037 0.058 0.000 0.636 114 A CB -1.064 17.974 19.000 0.064 0.000 0.810 114 A HN 0.605 nan 8.150 nan 0.000 0.448 115 A N -0.121 122.722 122.820 0.039 0.000 1.873 115 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 115 A C 2.267 179.868 177.584 0.028 0.000 1.186 115 A CA 1.462 53.516 52.037 0.029 0.000 0.616 115 A CB -0.403 18.611 19.000 0.023 0.000 0.823 115 A HN 0.544 nan 8.150 nan 0.000 0.442 116 R N -0.500 120.015 120.500 0.023 0.000 2.073 116 R HA -0.011 4.328 4.340 -0.000 0.000 0.229 116 R C 0.191 176.521 176.300 0.050 0.000 1.120 116 R CA 1.140 57.256 56.100 0.026 0.000 0.967 116 R CB -0.089 30.218 30.300 0.012 0.000 0.862 116 R HN 0.592 nan 8.270 nan 0.000 0.436 117 Q N 0.824 120.675 119.800 0.086 0.000 2.454 117 Q HA 0.203 4.543 4.340 -0.000 0.000 0.255 117 Q C -2.076 174.019 176.000 0.159 0.000 1.034 117 Q CA -1.875 54.015 55.803 0.145 0.000 0.736 117 Q CB 1.857 30.746 28.738 0.252 0.000 1.210 117 Q HN 0.027 nan 8.270 nan 0.000 0.500 118 P HA -0.283 nan 4.420 nan 0.000 0.221 118 P C 0.904 178.207 177.300 0.006 0.000 1.141 118 P CA 1.379 64.504 63.100 0.042 0.000 0.794 118 P CB 0.307 32.022 31.700 0.025 0.000 0.764 119 A N -1.052 121.763 122.820 -0.009 0.000 2.019 119 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 119 A C 1.808 179.226 177.584 -0.277 0.000 1.164 119 A CA 1.145 53.086 52.037 -0.159 0.000 0.644 119 A CB -1.576 17.279 19.000 -0.243 0.000 0.805 119 A HN 0.187 nan 8.150 nan 0.000 0.449 120 Y N -0.513 119.750 120.300 -0.061 0.000 2.511 120 Y HA 0.077 4.627 4.550 -0.000 0.000 0.279 120 Y C 2.313 178.102 175.900 -0.184 0.000 1.157 120 Y CA 0.335 58.379 58.100 -0.093 0.000 1.300 120 Y CB -0.099 38.312 38.460 -0.082 0.000 1.052 120 Y HN 0.235 nan 8.280 nan 0.000 0.529 121 R N 0.739 121.175 120.500 -0.106 0.000 2.105 121 R HA -0.172 4.167 4.340 -0.000 0.000 0.239 121 R C 1.973 177.791 176.300 -0.802 0.000 1.135 121 R CA 1.656 57.560 56.100 -0.326 0.000 0.967 121 R CB -0.308 29.870 30.300 -0.204 0.000 0.861 121 R HN 0.467 nan 8.270 nan 0.000 0.442 122 E N 1.249 121.113 120.200 -0.559 0.000 2.160 122 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 122 E C 2.029 178.400 176.600 -0.382 0.000 0.991 122 E CA 1.080 57.195 56.400 -0.474 0.000 0.810 122 E CB -0.452 29.139 29.700 -0.181 0.000 0.742 122 E HN 0.424 nan 8.360 nan 0.000 0.466 123 L N 1.575 122.621 121.223 -0.295 0.000 2.093 123 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 123 L C 2.908 179.484 176.870 -0.490 0.000 1.085 123 L CA 1.813 56.524 54.840 -0.214 0.000 0.755 123 L CB -0.930 41.114 42.059 -0.025 0.000 0.904 123 L HN 0.285 nan 8.230 nan 0.000 0.435 124 T N -4.228 109.923 114.554 -0.672 0.000 2.821 124 T HA -0.207 4.142 4.350 -0.000 0.000 0.267 124 T C 1.619 175.663 174.700 -1.092 0.000 1.046 124 T CA 1.152 62.519 62.100 -1.223 0.000 1.139 124 T CB -0.750 67.847 68.868 -0.452 0.000 0.871 124 T HN 0.443 nan 8.240 nan 0.000 0.454 125 H N 1.407 120.139 119.070 -0.563 0.000 2.489 125 H HA -0.016 4.540 4.556 -0.000 0.000 0.295 125 H C 2.380 177.484 175.328 -0.373 0.000 1.082 125 H CA 1.164 56.978 56.048 -0.390 0.000 1.295 125 H CB -0.023 29.606 29.762 -0.221 0.000 1.380 125 H HN 0.588 nan 8.280 nan 0.000 0.548 126 E N 0.573 120.600 120.200 -0.289 0.000 2.072 126 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 126 E C 1.852 178.377 176.600 -0.125 0.000 0.985 126 E CA 1.301 57.605 56.400 -0.161 0.000 0.801 126 E CB -0.145 29.503 29.700 -0.087 0.000 0.750 126 E HN 0.745 nan 8.360 nan 0.000 0.452 127 W N 0.195 121.395 121.300 -0.167 0.000 2.584 127 W HA 0.154 4.814 4.660 0.000 0.000 0.264 127 W C 1.777 178.003 176.519 -0.488 0.000 1.264 127 W CA 0.120 57.213 57.345 -0.420 0.000 1.306 127 W CB -0.500 28.633 29.460 -0.545 0.000 1.110 127 W HN -0.122 nan 8.180 nan 0.000 0.606 128 M N 0.869 120.315 119.600 -0.257 0.000 2.099 128 M HA -0.100 4.379 4.480 -0.000 0.000 0.262 128 M C 2.505 178.757 176.300 -0.080 0.000 1.067 128 M CA 1.869 57.102 55.300 -0.111 0.000 1.124 128 M CB -0.511 32.010 32.600 -0.132 0.000 1.353 128 M HN -0.058 nan 8.290 nan 0.000 0.410 129 R N -0.357 120.084 120.500 -0.098 0.000 2.080 129 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 129 R C 2.300 178.569 176.300 -0.051 0.000 1.137 129 R CA 1.529 57.589 56.100 -0.066 0.000 0.943 129 R CB -0.490 29.771 30.300 -0.065 0.000 0.846 129 R HN 0.158 nan 8.270 nan 0.000 0.431 130 R N 0.875 121.341 120.500 -0.057 0.000 2.081 130 R HA -0.085 4.254 4.340 -0.000 0.000 0.235 130 R C 2.273 178.609 176.300 0.059 0.000 1.131 130 R CA 1.942 58.014 56.100 -0.047 0.000 0.960 130 R CB -0.882 29.429 30.300 0.018 0.000 0.856 130 R HN 0.110 nan 8.270 nan 0.000 0.436 131 S N -0.054 115.699 115.700 0.088 0.000 2.365 131 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 131 S C 1.937 176.686 174.600 0.248 0.000 1.039 131 S CA 1.552 59.929 58.200 0.296 0.000 1.033 131 S CB -0.157 63.182 63.200 0.230 0.000 0.887 131 S HN 0.461 nan 8.310 nan 0.000 0.447 132 R N 0.023 120.599 120.500 0.127 0.000 2.092 132 R HA 0.004 4.344 4.340 -0.000 0.000 0.231 132 R C 2.320 178.668 176.300 0.080 0.000 1.119 132 R CA 1.351 57.515 56.100 0.108 0.000 0.970 132 R CB -0.780 29.550 30.300 0.050 0.000 0.864 132 R HN 0.333 nan 8.270 nan 0.000 0.440 133 V N 0.729 120.643 119.914 0.000 0.000 2.282 133 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 133 V C 1.885 177.949 176.094 -0.050 0.000 1.057 133 V CA 2.067 64.318 62.300 -0.081 0.000 1.032 133 V CB -0.560 31.139 31.823 -0.207 0.000 0.645 133 V HN 0.398 nan 8.190 nan 0.000 0.447 134 H N -0.967 118.171 119.070 0.112 0.000 2.363 134 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 134 H C 2.210 177.639 175.328 0.169 0.000 1.074 134 H CA 1.350 57.477 56.048 0.132 0.000 1.354 134 H CB -0.070 29.803 29.762 0.186 0.000 1.397 134 H HN 0.274 nan 8.280 nan 0.000 0.516 135 L N 0.563 122.001 121.223 0.359 0.000 2.131 135 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 135 L C 1.792 178.854 176.870 0.320 0.000 1.092 135 L CA 1.205 56.300 54.840 0.425 0.000 0.759 135 L CB -0.258 42.051 42.059 0.418 0.000 0.903 135 L HN 0.381 nan 8.230 nan 0.000 0.435 136 E N 0.083 120.390 120.200 0.178 0.000 2.472 136 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 136 E C 1.827 178.410 176.600 -0.027 0.000 1.046 136 E CA 0.353 56.808 56.400 0.092 0.000 0.871 136 E CB 0.088 29.820 29.700 0.053 0.000 0.806 136 E HN 0.206 nan 8.360 nan 0.000 0.533 137 K N 0.254 120.588 120.400 -0.111 0.000 2.288 137 K HA -0.128 4.192 4.320 -0.000 0.000 0.201 137 K C 0.795 176.999 176.600 -0.661 0.000 1.048 137 K CA 1.485 57.546 56.287 -0.377 0.000 0.956 137 K CB 0.096 32.318 32.500 -0.462 0.000 0.746 137 K HN 0.247 nan 8.250 nan 0.000 0.461 138 H N -2.891 116.039 119.070 -0.234 0.000 3.266 138 H HA 0.314 4.870 4.556 -0.000 0.000 0.246 138 H C -0.608 174.374 175.328 -0.576 0.000 0.998 138 H CA -0.316 55.434 56.048 -0.497 0.000 1.152 138 H CB 0.404 29.668 29.762 -0.830 0.000 1.466 138 H HN -0.079 nan 8.280 nan 0.000 0.481 139 F N 1.880 121.915 119.950 0.142 0.000 2.538 139 F HA 0.269 4.796 4.527 -0.000 0.000 0.325 139 F C 0.114 175.946 175.800 0.054 0.000 1.066 139 F CA -2.046 56.008 58.000 0.091 0.000 0.946 139 F CB 0.929 39.985 39.000 0.093 0.000 1.199 139 F HN 0.046 nan 8.300 nan 0.000 0.473 140 D N 1.334 121.874 120.400 0.234 0.000 2.378 140 D HA 0.100 4.740 4.640 -0.000 0.000 0.238 140 D C -2.180 174.193 176.300 0.122 0.000 1.180 140 D CA -1.082 52.995 54.000 0.129 0.000 0.895 140 D CB 0.288 41.145 40.800 0.096 0.000 1.192 140 D HN 0.171 nan 8.370 nan 0.000 0.438 141 P HA -0.132 nan 4.420 nan 0.000 0.216 141 P C 1.534 178.866 177.300 0.053 0.000 1.154 141 P CA 2.138 65.273 63.100 0.059 0.000 0.865 141 P CB -0.100 31.619 31.700 0.032 0.000 0.789 142 G N -1.245 107.581 108.800 0.042 0.000 2.433 142 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.216 142 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.216 142 G C 1.522 176.436 174.900 0.024 0.000 1.186 142 G CA 1.638 46.754 45.100 0.026 0.000 0.779 142 G HN 0.169 nan 8.290 nan 0.000 0.543 143 T N 1.830 116.407 114.554 0.037 0.000 2.665 143 T HA -0.107 4.242 4.350 -0.000 0.000 0.268 143 T C 2.804 177.500 174.700 -0.007 0.000 1.035 143 T CA 1.894 63.995 62.100 0.001 0.000 1.151 143 T CB -0.532 68.354 68.868 0.031 0.000 0.862 143 T HN 0.398 nan 8.240 nan 0.000 0.438 144 A N 1.358 124.228 122.820 0.084 0.000 1.940 144 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 144 A C 2.292 179.917 177.584 0.068 0.000 1.176 144 A CA 2.032 54.139 52.037 0.116 0.000 0.631 144 A CB -0.604 18.500 19.000 0.175 0.000 0.814 144 A HN 0.452 nan 8.150 nan 0.000 0.446 145 R N -0.595 119.931 120.500 0.043 0.000 2.073 145 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 145 R C 2.350 178.658 176.300 0.013 0.000 1.120 145 R CA 1.548 57.663 56.100 0.025 0.000 0.967 145 R CB -0.265 30.040 30.300 0.008 0.000 0.862 145 R HN 0.713 nan 8.270 nan 0.000 0.436 146 Q N 0.198 119.996 119.800 -0.003 0.000 2.084 146 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 146 Q C 2.107 178.095 176.000 -0.020 0.000 0.978 146 Q CA 1.258 57.050 55.803 -0.017 0.000 0.844 146 Q CB -0.151 28.568 28.738 -0.032 0.000 0.898 146 Q HN 0.230 nan 8.270 nan 0.000 0.426 147 L N 1.413 122.615 121.223 -0.034 0.000 2.083 147 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 147 L C 1.725 178.616 176.870 0.034 0.000 1.083 147 L CA 2.068 56.885 54.840 -0.038 0.000 0.752 147 L CB -0.542 41.456 42.059 -0.101 0.000 0.899 147 L HN 0.140 nan 8.230 nan 0.000 0.433 148 D N -0.738 119.706 120.400 0.074 0.000 2.144 148 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 148 D C 2.127 178.496 176.300 0.116 0.000 0.984 148 D CA 1.291 55.373 54.000 0.137 0.000 0.834 148 D CB 0.041 40.924 40.800 0.139 0.000 0.955 148 D HN 0.433 nan 8.370 nan 0.000 0.465 149 A N -0.135 122.722 122.820 0.061 0.000 1.930 149 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 149 A C 2.139 179.737 177.584 0.024 0.000 1.175 149 A CA 1.167 53.227 52.037 0.039 0.000 0.627 149 A CB -0.747 18.258 19.000 0.008 0.000 0.815 149 A HN 0.379 nan 8.150 nan 0.000 0.443 150 L N -0.070 121.160 121.223 0.013 0.000 2.027 150 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 150 L C 2.229 179.107 176.870 0.014 0.000 1.074 150 L CA 1.571 56.407 54.840 -0.007 0.000 0.745 150 L CB -0.375 41.671 42.059 -0.021 0.000 0.898 150 L HN 0.421 nan 8.230 nan 0.000 0.433 151 I N -0.313 120.288 120.570 0.050 0.000 2.151 151 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 151 I C 2.516 178.681 176.117 0.081 0.000 1.080 151 I CA 1.683 63.025 61.300 0.070 0.000 1.339 151 I CB -0.338 37.745 38.000 0.138 0.000 1.039 151 I HN 0.386 nan 8.210 nan 0.000 0.409 152 E N 1.230 121.501 120.200 0.117 0.000 2.038 152 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 152 E C 2.148 178.778 176.600 0.050 0.000 1.000 152 E CA 1.869 58.348 56.400 0.131 0.000 0.803 152 E CB -0.578 29.209 29.700 0.144 0.000 0.750 152 E HN 0.427 nan 8.360 nan 0.000 0.448 153 G N 0.241 109.028 108.800 -0.022 0.000 2.408 153 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 153 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 153 G C 1.598 176.391 174.900 -0.178 0.000 1.150 153 G CA 0.779 45.793 45.100 -0.143 0.000 0.776 153 G HN 0.272 nan 8.290 nan 0.000 0.542 154 L N 0.449 121.633 121.223 -0.065 0.000 2.056 154 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 154 L C 3.162 180.024 176.870 -0.012 0.000 1.078 154 L CA 1.476 56.328 54.840 0.021 0.000 0.749 154 L CB -0.736 41.365 42.059 0.070 0.000 0.901 154 L HN 0.164 nan 8.230 nan 0.000 0.433 155 T N 0.227 114.769 114.554 -0.020 0.000 2.746 155 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 155 T C 1.917 176.612 174.700 -0.008 0.000 1.039 155 T CA 0.874 62.950 62.100 -0.041 0.000 1.142 155 T CB -0.127 68.737 68.868 -0.007 0.000 0.866 155 T HN 0.099 nan 8.240 nan 0.000 0.444 156 L N 0.963 122.211 121.223 0.043 0.000 1.994 156 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 156 L C 2.296 179.257 176.870 0.152 0.000 1.071 156 L CA 2.057 56.957 54.840 0.100 0.000 0.745 156 L CB -1.126 41.008 42.059 0.125 0.000 0.892 156 L HN 0.482 nan 8.230 nan 0.000 0.431 157 H N -0.804 118.259 119.070 -0.010 0.000 2.353 157 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 157 H C 2.337 177.596 175.328 -0.115 0.000 1.090 157 H CA 1.042 57.077 56.048 -0.022 0.000 1.327 157 H CB 0.293 30.082 29.762 0.045 0.000 1.383 157 H HN 0.343 nan 8.280 nan 0.000 0.508 158 R N 0.508 120.944 120.500 -0.107 0.000 2.073 158 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 158 R C 2.625 178.829 176.300 -0.160 0.000 1.134 158 R CA 0.919 56.838 56.100 -0.302 0.000 0.952 158 R CB -0.269 29.749 30.300 -0.470 0.000 0.850 158 R HN 0.239 nan 8.270 nan 0.000 0.433 159 A N 1.260 124.025 122.820 -0.092 0.000 1.877 159 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 159 A C 1.876 179.441 177.584 -0.031 0.000 1.186 159 A CA 1.161 53.166 52.037 -0.052 0.000 0.620 159 A CB -0.332 18.657 19.000 -0.019 0.000 0.822 159 A HN 0.201 nan 8.150 nan 0.000 0.443 160 L N -0.412 120.804 121.223 -0.013 0.000 2.728 160 L HA 0.344 4.684 4.340 -0.000 0.000 0.235 160 L C 0.708 177.557 176.870 -0.036 0.000 1.197 160 L CA -0.282 54.550 54.840 -0.014 0.000 0.992 160 L CB -0.256 41.807 42.059 0.007 0.000 1.263 160 L HN 0.350 nan 8.230 nan 0.000 0.484 161 A N 0.148 122.938 122.820 -0.050 0.000 2.310 161 A HA 0.320 4.640 4.320 -0.000 0.000 0.299 161 A C 1.350 178.909 177.584 -0.042 0.000 1.147 161 A CA -0.458 51.545 52.037 -0.056 0.000 0.818 161 A CB 0.753 19.715 19.000 -0.063 0.000 1.096 161 A HN 0.370 nan 8.150 nan 0.000 0.495 162 R N 0.115 120.595 120.500 -0.034 0.000 2.113 162 R HA -0.183 4.157 4.340 -0.000 0.000 0.244 162 R C -0.648 175.640 176.300 -0.020 0.000 1.142 162 R CA 2.175 58.261 56.100 -0.023 0.000 0.953 162 R CB -0.000 30.289 30.300 -0.018 0.000 0.860 162 R HN 0.797 nan 8.270 nan 0.000 0.438 163 E N 0.498 120.687 120.200 -0.019 0.000 2.343 163 E HA 0.277 4.627 4.350 -0.000 0.000 0.260 163 E C -2.480 174.105 176.600 -0.024 0.000 0.908 163 E CA -1.945 54.446 56.400 -0.015 0.000 0.814 163 E CB 1.786 31.487 29.700 0.001 0.000 1.302 163 E HN 0.189 nan 8.360 nan 0.000 0.408 164 P HA -0.074 nan 4.420 nan 0.000 0.267 164 P C -0.404 176.855 177.300 -0.068 0.000 1.195 164 P CA 0.087 63.104 63.100 -0.138 0.000 0.773 164 P CB 0.453 32.044 31.700 -0.180 0.000 0.837 165 H N -0.672 118.402 119.070 0.006 0.000 2.544 165 H HA 0.573 5.129 4.556 -0.000 0.000 0.365 165 H C 0.865 176.241 175.328 0.080 0.000 1.268 165 H CA -0.671 55.398 56.048 0.035 0.000 1.400 165 H CB -0.496 29.289 29.762 0.039 0.000 1.538 165 H HN 0.554 nan 8.280 nan 0.000 0.597 166 G N -0.614 108.394 108.800 0.347 0.000 2.547 166 G HA2 0.146 4.106 3.960 -0.000 0.000 0.291 166 G HA3 0.146 4.106 3.960 -0.000 0.000 0.291 166 G C 0.738 175.859 174.900 0.367 0.000 1.211 166 G CA -0.753 44.532 45.100 0.308 0.000 0.950 166 G HN 0.765 nan 8.290 nan 0.000 0.504 167 R N -0.307 120.291 120.500 0.164 0.000 2.096 167 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 167 R C 2.675 178.992 176.300 0.028 0.000 1.127 167 R CA 1.702 57.782 56.100 -0.033 0.000 0.968 167 R CB -0.451 29.679 30.300 -0.283 0.000 0.861 167 R HN 0.509 nan 8.270 nan 0.000 0.440 168 A N 0.985 123.817 122.820 0.020 0.000 1.933 168 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 168 A C 2.010 179.592 177.584 -0.003 0.000 1.175 168 A CA 1.208 53.246 52.037 0.003 0.000 0.628 168 A CB -0.482 18.519 19.000 0.001 0.000 0.814 168 A HN 0.390 nan 8.150 nan 0.000 0.444 169 L N 0.062 121.282 121.223 -0.006 0.000 2.072 169 L HA -0.085 4.254 4.340 -0.000 0.000 0.205 169 L C 2.811 179.624 176.870 -0.096 0.000 1.079 169 L CA 2.769 57.556 54.840 -0.088 0.000 0.752 169 L CB -0.823 41.115 42.059 -0.203 0.000 0.906 169 L HN 0.556 nan 8.230 nan 0.000 0.436 170 T N -2.506 112.044 114.554 -0.006 0.000 2.777 170 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 170 T C 1.956 176.671 174.700 0.027 0.000 1.040 170 T CA 1.384 63.517 62.100 0.054 0.000 1.141 170 T CB -0.609 68.410 68.868 0.253 0.000 0.868 170 T HN 0.189 nan 8.240 nan 0.000 0.444 171 L N 1.853 123.091 121.223 0.025 0.000 2.083 171 L HA 0.061 4.400 4.340 -0.000 0.000 0.209 171 L C 2.607 179.470 176.870 -0.013 0.000 1.083 171 L CA 2.207 57.049 54.840 0.002 0.000 0.752 171 L CB -1.185 40.870 42.059 -0.007 0.000 0.899 171 L HN 0.477 nan 8.230 nan 0.000 0.433 172 E N -0.327 119.860 120.200 -0.021 0.000 2.051 172 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 172 E C 2.099 178.677 176.600 -0.036 0.000 0.991 172 E CA 1.694 58.077 56.400 -0.029 0.000 0.799 172 E CB -0.361 29.317 29.700 -0.037 0.000 0.748 172 E HN 0.435 nan 8.360 nan 0.000 0.449 173 A N 0.460 123.254 122.820 -0.045 0.000 1.930 173 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 173 A C 2.367 179.921 177.584 -0.049 0.000 1.175 173 A CA 1.380 53.388 52.037 -0.048 0.000 0.627 173 A CB -0.660 18.307 19.000 -0.054 0.000 0.815 173 A HN 0.385 nan 8.150 nan 0.000 0.443 174 I N -0.281 120.264 120.570 -0.043 0.000 2.226 174 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 174 I C 2.948 179.015 176.117 -0.082 0.000 1.100 174 I CA 1.039 62.301 61.300 -0.063 0.000 1.374 174 I CB -0.313 37.664 38.000 -0.039 0.000 1.057 174 I HN 0.361 nan 8.210 nan 0.000 0.413 175 A N 1.124 123.915 122.820 -0.048 0.000 1.898 175 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 175 A C 2.411 179.969 177.584 -0.044 0.000 1.181 175 A CA 1.252 53.267 52.037 -0.036 0.000 0.620 175 A CB -0.459 18.532 19.000 -0.014 0.000 0.819 175 A HN 0.316 nan 8.150 nan 0.000 0.442 176 R N -0.978 119.496 120.500 -0.043 0.000 2.066 176 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 176 R C 1.916 178.184 176.300 -0.054 0.000 1.131 176 R CA 1.462 57.538 56.100 -0.039 0.000 0.955 176 R CB -0.802 29.477 30.300 -0.034 0.000 0.851 176 R HN 0.474 nan 8.270 nan 0.000 0.432 177 I N 1.890 122.415 120.570 -0.075 0.000 2.567 177 I HA -0.175 3.995 4.170 -0.000 0.000 0.257 177 I C 1.688 177.722 176.117 -0.138 0.000 1.184 177 I CA 1.466 62.710 61.300 -0.093 0.000 1.451 177 I CB -0.129 37.812 38.000 -0.099 0.000 1.089 177 I HN 0.245 nan 8.210 nan 0.000 0.441 178 T N -3.687 110.762 114.554 -0.175 0.000 3.186 178 T HA 0.196 4.546 4.350 -0.000 0.000 0.257 178 T C 0.605 175.265 174.700 -0.068 0.000 1.029 178 T CA -0.276 61.679 62.100 -0.242 0.000 0.916 178 T CB -0.755 67.815 68.868 -0.496 0.000 1.041 178 T HN 0.069 nan 8.240 nan 0.000 0.562 179 T N 3.467 117.999 114.554 -0.037 0.000 2.749 179 T HA 0.576 4.925 4.350 -0.000 0.000 0.287 179 T C 0.283 174.988 174.700 0.008 0.000 0.970 179 T CA -0.526 61.577 62.100 0.004 0.000 0.980 179 T CB 1.414 70.282 68.868 -0.001 0.000 0.924 179 T HN 0.614 nan 8.240 nan 0.000 0.456 180 T N -0.647 113.924 114.554 0.028 0.000 2.858 180 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 180 T C 0.142 174.858 174.700 0.027 0.000 1.052 180 T CA -0.843 61.273 62.100 0.027 0.000 1.009 180 T CB 1.623 70.516 68.868 0.042 0.000 1.241 180 T HN 0.229 nan 8.240 nan 0.000 0.542 181 D N -0.198 120.216 120.400 0.022 0.000 2.349 181 D HA 0.137 4.777 4.640 -0.000 0.000 0.215 181 D C 0.938 177.252 176.300 0.024 0.000 1.016 181 D CA 0.256 54.268 54.000 0.020 0.000 0.870 181 D CB 0.277 41.086 40.800 0.014 0.000 0.917 181 D HN 0.394 nan 8.370 nan 0.000 0.524 182 R N 0.000 120.519 120.500 0.031 0.000 2.786 182 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 182 R CA 0.000 56.121 56.100 0.035 0.000 0.921 182 R CB 0.000 30.326 30.300 0.043 0.000 0.687 182 R HN 0.000 nan 8.270 nan 0.000 0.535