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 1b8d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVV TSDAKAAYVG GSDLQSLKSF INDGNKRLDA VNYIVSNASC DATA SEQUENCE IVSDAVSGMI CENPGLIAPG GXCYTNRRMA ACLRDGEIIL RYVSYALLAG DATA SEQUENCE DSSVLDDRCL NGLKETYIAL GVPTASSSRA VSIMKATATA FITNTASGRK DATA SEQUENCE VEVAAGDCQA LQAEAASYFD KVGSSID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N -0.355 120.861 121.223 -0.013 0.000 2.304 2 L HA 0.846 nan 4.340 nan 0.000 0.268 2 L C -1.076 175.793 176.870 -0.002 0.000 1.010 2 L CA -0.993 53.842 54.840 -0.008 0.000 0.813 2 L CB 2.209 44.263 42.059 -0.008 0.000 1.315 2 L HN 0.465 8.688 8.230 -0.012 0.000 0.445 3 D N -3.353 117.052 120.400 0.008 0.000 2.714 3 D HA 0.412 nan 4.640 nan 0.000 0.278 3 D C 0.275 176.555 176.300 -0.033 0.000 1.102 3 D CA -1.557 52.454 54.000 0.018 0.000 1.108 3 D CB 2.151 42.987 40.800 0.061 0.000 1.444 3 D HN 0.252 8.628 8.370 0.011 0.000 0.568 4 A N -2.148 120.582 122.820 -0.151 0.000 1.927 4 A HA -0.323 nan 4.320 nan 0.000 0.220 4 A C 2.274 179.594 177.584 -0.439 0.000 1.185 4 A CA 3.117 54.915 52.037 -0.398 0.000 0.639 4 A CB -0.239 18.183 19.000 -0.963 0.000 0.820 4 A HN 0.465 8.544 8.150 -0.118 0.000 0.451 5 F N -3.041 116.728 119.950 -0.300 0.000 2.128 5 F HA -0.266 nan 4.527 nan 0.000 0.295 5 F C 2.129 177.856 175.800 -0.121 0.000 1.100 5 F CA 3.080 60.959 58.000 -0.201 0.000 1.260 5 F CB -0.192 38.693 39.000 -0.192 0.000 1.009 5 F HN -0.480 8.006 8.300 0.072 -0.143 0.476 6 S N -0.443 115.313 115.700 0.094 0.000 2.453 6 S HA -0.337 nan 4.470 nan 0.000 0.231 6 S C 2.116 176.715 174.600 -0.002 0.000 1.005 6 S CA 2.780 60.999 58.200 0.031 0.000 0.949 6 S CB -0.116 63.093 63.200 0.014 0.000 0.774 6 S HN 0.119 8.802 8.310 0.113 -0.305 0.510 7 R N 2.673 123.160 120.500 -0.021 0.000 2.081 7 R HA -0.212 nan 4.340 nan 0.000 0.235 7 R C 1.925 178.206 176.300 -0.033 0.000 1.131 7 R CA 2.824 58.907 56.100 -0.029 0.000 0.960 7 R CB -0.613 29.663 30.300 -0.040 0.000 0.856 7 R HN -0.158 8.070 8.270 -0.028 0.026 0.436 8 V N -0.372 119.512 119.914 -0.050 0.000 2.427 8 V HA -0.301 nan 4.120 nan 0.000 0.248 8 V C 1.786 177.870 176.094 -0.017 0.000 1.051 8 V CA 4.429 66.704 62.300 -0.041 0.000 1.048 8 V CB -0.560 31.223 31.823 -0.066 0.000 0.666 8 V HN -0.606 7.458 8.190 -0.073 0.083 0.456 9 V N -0.211 119.699 119.914 -0.007 0.000 2.343 9 V HA -0.395 nan 4.120 nan 0.000 0.247 9 V C 1.741 177.824 176.094 -0.019 0.000 1.051 9 V CA 4.362 66.656 62.300 -0.010 0.000 1.036 9 V CB -0.878 30.942 31.823 -0.004 0.000 0.654 9 V HN -0.329 7.786 8.190 -0.001 0.075 0.451 10 V N -4.210 115.694 119.914 -0.017 0.000 2.515 10 V HA -0.361 nan 4.120 nan 0.000 0.250 10 V C 1.749 177.834 176.094 -0.015 0.000 1.058 10 V CA 4.367 66.657 62.300 -0.018 0.000 1.064 10 V CB -1.465 30.349 31.823 -0.015 0.000 0.675 10 V HN 0.320 8.399 8.190 -0.015 0.102 0.461 11 T N 2.463 117.009 114.554 -0.013 0.000 2.857 11 T HA -0.177 nan 4.350 nan 0.000 0.266 11 T C 1.955 176.651 174.700 -0.006 0.000 1.048 11 T CA 4.251 66.346 62.100 -0.009 0.000 1.139 11 T CB -0.528 68.334 68.868 -0.009 0.000 0.874 11 T HN -0.320 7.900 8.240 -0.014 0.011 0.455 12 S N 1.202 116.897 115.700 -0.008 0.000 2.371 12 S HA -0.178 nan 4.470 nan 0.000 0.224 12 S C 1.617 176.210 174.600 -0.012 0.000 1.029 12 S CA 3.660 61.858 58.200 -0.003 0.000 0.978 12 S CB 0.004 63.204 63.200 0.000 0.000 0.833 12 S HN -0.233 8.071 8.310 -0.010 0.000 0.466 13 D N 1.947 122.331 120.400 -0.026 0.000 2.149 13 D HA -0.229 nan 4.640 nan 0.000 0.198 13 D C 2.177 178.465 176.300 -0.021 0.000 0.990 13 D CA 3.114 57.093 54.000 -0.035 0.000 0.839 13 D CB 0.013 40.789 40.800 -0.040 0.000 0.948 13 D HN -0.050 8.304 8.370 -0.026 0.000 0.460 14 A N -1.219 121.593 122.820 -0.013 0.000 2.076 14 A HA -0.152 nan 4.320 nan 0.000 0.220 14 A C 1.117 178.699 177.584 -0.002 0.000 1.160 14 A CA 2.393 54.425 52.037 -0.008 0.000 0.653 14 A CB -0.336 18.661 19.000 -0.005 0.000 0.801 14 A HN -0.528 7.604 8.150 -0.013 0.010 0.455 15 K N -4.264 116.137 120.400 0.001 0.000 2.438 15 K HA 0.116 nan 4.320 nan 0.000 0.205 15 K C -1.081 175.528 176.600 0.016 0.000 1.033 15 K CA -1.310 54.983 56.287 0.010 0.000 1.089 15 K CB 0.400 32.909 32.500 0.015 0.000 0.857 15 K HN -0.561 7.518 8.250 -0.001 0.170 0.522 16 A N -0.689 122.133 122.820 0.003 0.000 2.704 16 A HA -0.331 nan 4.320 nan 0.000 0.299 16 A C -0.602 177.003 177.584 0.034 0.000 1.507 16 A CA 0.913 52.950 52.037 -0.000 0.000 0.776 16 A CB -1.729 17.277 19.000 0.010 0.000 1.027 16 A HN 0.010 7.952 8.150 -0.006 0.204 0.475 17 A N -1.477 121.366 122.820 0.037 0.000 2.324 17 A HA 0.287 nan 4.320 nan 0.000 0.330 17 A C -1.071 176.576 177.584 0.104 0.000 1.165 17 A CA -0.739 51.361 52.037 0.105 0.000 0.813 17 A CB 1.514 20.561 19.000 0.078 0.000 1.197 17 A HN -0.473 7.679 8.150 0.013 0.006 0.484 18 Y N 0.724 121.026 120.300 0.003 0.000 2.385 18 Y HA -0.167 nan 4.550 nan 0.000 0.346 18 Y C 0.561 176.465 175.900 0.006 0.000 1.270 18 Y CA 0.257 58.360 58.100 0.005 0.000 1.472 18 Y CB 0.794 39.257 38.460 0.005 0.000 1.354 18 Y HN 0.014 8.599 8.280 0.509 0.000 0.611 19 V N 2.589 122.596 119.914 0.154 0.000 2.432 19 V HA 0.204 nan 4.120 nan 0.000 0.275 19 V C -0.689 175.470 176.094 0.107 0.000 1.043 19 V CA -0.388 61.970 62.300 0.096 0.000 0.925 19 V CB 0.055 31.915 31.823 0.062 0.000 0.985 19 V HN 0.054 8.326 8.190 0.137 0.000 0.466 20 G N 5.589 114.435 108.800 0.077 0.000 2.495 20 G HA2 0.157 nan 3.960 nan 0.000 0.294 20 G HA3 0.157 nan 3.960 nan 0.000 0.294 20 G C -1.643 173.281 174.900 0.040 0.000 1.397 20 G CA 0.209 45.344 45.100 0.060 0.000 0.790 20 G HN -0.282 8.271 8.290 0.065 -0.224 0.486 21 G N 0.157 108.976 108.800 0.031 0.000 2.672 21 G HA2 -0.440 nan 3.960 nan 0.000 0.332 21 G HA3 -0.440 nan 3.960 nan 0.000 0.332 21 G C 1.020 175.933 174.900 0.022 0.000 1.213 21 G CA 1.477 46.590 45.100 0.023 0.000 0.980 21 G HN 0.083 8.391 8.290 0.031 0.000 0.548 22 S N 4.863 120.574 115.700 0.018 0.000 2.370 22 S HA -0.321 nan 4.470 nan 0.000 0.226 22 S C 2.168 176.776 174.600 0.013 0.000 1.033 22 S CA 2.941 61.150 58.200 0.014 0.000 1.011 22 S CB -0.223 62.984 63.200 0.012 0.000 0.852 22 S HN 0.114 8.435 8.310 0.017 0.000 0.457 23 D N 0.922 121.331 120.400 0.014 0.000 2.106 23 D HA -0.252 nan 4.640 nan 0.000 0.191 23 D C 2.055 178.357 176.300 0.005 0.000 0.997 23 D CA 2.908 56.913 54.000 0.007 0.000 0.834 23 D CB -0.320 40.490 40.800 0.016 0.000 0.956 23 D HN -0.543 7.838 8.370 0.019 0.000 0.448 24 L N -1.815 119.422 121.223 0.023 0.000 2.131 24 L HA -0.339 nan 4.340 nan 0.000 0.210 24 L C 1.907 178.795 176.870 0.030 0.000 1.092 24 L CA 2.492 57.353 54.840 0.035 0.000 0.759 24 L CB -0.310 41.780 42.059 0.051 0.000 0.903 24 L HN -0.738 7.510 8.230 0.029 0.000 0.435 25 Q N -1.305 118.509 119.800 0.024 0.000 2.096 25 Q HA -0.407 nan 4.340 nan 0.000 0.204 25 Q C 2.372 178.384 176.000 0.020 0.000 0.982 25 Q CA 3.563 59.380 55.803 0.024 0.000 0.850 25 Q CB -0.632 28.118 28.738 0.019 0.000 0.901 25 Q HN -0.312 7.856 8.270 0.022 0.115 0.422 26 S N -0.294 115.408 115.700 0.003 0.000 2.368 26 S HA -0.242 nan 4.470 nan 0.000 0.225 26 S C 2.347 176.934 174.600 -0.020 0.000 1.030 26 S CA 2.997 61.192 58.200 -0.008 0.000 0.999 26 S CB -0.419 62.763 63.200 -0.029 0.000 0.844 26 S HN -0.657 7.652 8.310 -0.001 0.000 0.459 27 L N 0.368 121.553 121.223 -0.064 0.000 2.240 27 L HA -0.236 nan 4.340 nan 0.000 0.211 27 L C 1.862 178.772 176.870 0.066 0.000 1.106 27 L CA 2.403 57.157 54.840 -0.142 0.000 0.793 27 L CB -0.199 41.738 42.059 -0.204 0.000 0.927 27 L HN -0.733 7.383 8.230 -0.048 0.086 0.446 28 K N -0.206 120.247 120.400 0.089 0.000 2.155 28 K HA -0.306 nan 4.320 nan 0.000 0.203 28 K C 2.504 179.174 176.600 0.117 0.000 1.052 28 K CA 3.540 59.899 56.287 0.121 0.000 0.948 28 K CB -0.373 32.178 32.500 0.085 0.000 0.728 28 K HN 0.455 8.643 8.250 0.056 0.095 0.448 29 S N 1.269 117.023 115.700 0.091 0.000 2.368 29 S HA -0.310 nan 4.470 nan 0.000 0.225 29 S C 1.593 176.254 174.600 0.101 0.000 1.030 29 S CA 3.266 61.510 58.200 0.074 0.000 0.999 29 S CB -0.156 63.074 63.200 0.050 0.000 0.844 29 S HN -0.421 7.926 8.310 0.070 0.005 0.459 30 F N 2.899 122.831 119.950 -0.029 0.000 2.065 30 F HA -0.373 nan 4.527 nan 0.000 0.298 30 F C 1.113 176.950 175.800 0.061 0.000 1.112 30 F CA 3.384 61.370 58.000 -0.023 0.000 1.212 30 F CB 0.205 39.110 39.000 -0.158 0.000 0.975 30 F HN -0.721 7.628 8.300 0.210 0.077 0.476 31 I N -3.410 117.390 120.570 0.383 0.000 2.163 31 I HA -0.484 nan 4.170 nan 0.000 0.243 31 I C 2.487 178.673 176.117 0.114 0.000 1.085 31 I CA 1.712 63.183 61.300 0.286 0.000 1.347 31 I CB -1.165 36.993 38.000 0.263 0.000 1.044 31 I HN -0.388 8.063 8.210 0.401 0.000 0.408 32 N N 0.737 119.487 118.700 0.084 0.000 2.149 32 N HA -0.302 nan 4.740 nan 0.000 0.188 32 N C 1.756 177.264 175.510 -0.003 0.000 1.019 32 N CA 2.931 56.004 53.050 0.038 0.000 0.857 32 N CB 0.261 38.770 38.487 0.036 0.000 0.997 32 N HN 0.101 8.486 8.380 0.111 0.061 0.426 33 D N -2.142 118.232 120.400 -0.043 0.000 2.325 33 D HA 0.188 nan 4.640 nan 0.000 0.225 33 D C 1.144 177.351 176.300 -0.156 0.000 1.096 33 D CA -0.139 53.806 54.000 -0.093 0.000 0.844 33 D CB -0.542 40.192 40.800 -0.110 0.000 0.925 33 D HN -0.023 8.224 8.370 -0.036 0.102 0.513 34 G N 0.319 109.041 108.800 -0.129 0.000 2.469 34 G HA2 -0.408 nan 3.960 nan 0.000 0.219 34 G HA3 -0.408 nan 3.960 nan 0.000 0.219 34 G C 0.823 175.665 174.900 -0.097 0.000 1.150 34 G CA 2.383 47.402 45.100 -0.135 0.000 0.763 34 G HN 0.222 8.257 8.290 -0.062 0.218 0.561 35 N N 0.525 119.189 118.700 -0.060 0.000 2.120 35 N HA -0.266 nan 4.740 nan 0.000 0.188 35 N C 2.187 177.654 175.510 -0.072 0.000 1.024 35 N CA 3.217 56.235 53.050 -0.052 0.000 0.852 35 N CB -0.368 38.101 38.487 -0.029 0.000 1.003 35 N HN 0.204 8.557 8.380 -0.045 0.000 0.424 36 K N 0.351 120.708 120.400 -0.070 0.000 2.097 36 K HA -0.333 nan 4.320 nan 0.000 0.206 36 K C 2.045 178.589 176.600 -0.093 0.000 1.049 36 K CA 3.430 59.679 56.287 -0.063 0.000 0.933 36 K CB -0.384 32.091 32.500 -0.042 0.000 0.717 36 K HN -0.600 7.610 8.250 -0.066 0.000 0.442 37 R N 0.027 120.452 120.500 -0.126 0.000 2.073 37 R HA -0.301 nan 4.340 nan 0.000 0.234 37 R C 2.202 178.440 176.300 -0.104 0.000 1.134 37 R CA 3.356 59.379 56.100 -0.128 0.000 0.952 37 R CB -0.198 29.969 30.300 -0.223 0.000 0.850 37 R HN -0.330 7.775 8.270 -0.147 0.077 0.433 38 L N -2.083 119.076 121.223 -0.106 0.000 2.131 38 L HA -0.401 nan 4.340 nan 0.000 0.210 38 L C 2.220 178.978 176.870 -0.187 0.000 1.092 38 L CA 2.965 57.743 54.840 -0.103 0.000 0.759 38 L CB -0.661 41.353 42.059 -0.075 0.000 0.903 38 L HN -0.057 8.110 8.230 -0.106 0.000 0.435 39 D N -0.636 119.610 120.400 -0.257 0.000 2.117 39 D HA -0.256 nan 4.640 nan 0.000 0.198 39 D C 2.170 178.019 176.300 -0.752 0.000 0.982 39 D CA 3.648 57.311 54.000 -0.561 0.000 0.828 39 D CB -0.301 40.215 40.800 -0.473 0.000 0.967 39 D HN -0.261 7.905 8.370 -0.187 0.092 0.464 40 A N 0.196 122.827 122.820 -0.315 0.000 1.892 40 A HA -0.288 nan 4.320 nan 0.000 0.218 40 A C 2.426 179.985 177.584 -0.042 0.000 1.188 40 A CA 3.319 55.311 52.037 -0.076 0.000 0.631 40 A CB -0.576 18.438 19.000 0.023 0.000 0.822 40 A HN -0.026 8.000 8.150 -0.208 0.000 0.447 41 V N -0.883 118.990 119.914 -0.069 0.000 2.307 41 V HA -0.495 nan 4.120 nan 0.000 0.245 41 V C 1.742 177.805 176.094 -0.053 0.000 1.045 41 V CA 4.771 67.059 62.300 -0.021 0.000 1.024 41 V CB -0.965 30.854 31.823 -0.007 0.000 0.651 41 V HN -0.039 8.096 8.190 -0.091 0.000 0.449 42 N N -0.092 118.521 118.700 -0.145 0.000 2.094 42 N HA -0.348 nan 4.740 nan 0.000 0.191 42 N C 1.816 177.301 175.510 -0.042 0.000 1.023 42 N CA 3.177 56.148 53.050 -0.132 0.000 0.857 42 N CB -0.108 38.251 38.487 -0.214 0.000 1.013 42 N HN -0.316 7.945 8.380 -0.198 0.000 0.426 43 Y N -1.707 118.587 120.300 -0.011 0.000 2.181 43 Y HA -0.293 nan 4.550 nan 0.000 0.288 43 Y C 2.771 178.601 175.900 -0.118 0.000 1.146 43 Y CA 1.777 59.854 58.100 -0.038 0.000 1.164 43 Y CB -0.551 37.947 38.460 0.064 0.000 0.982 43 Y HN 0.073 8.147 8.280 -0.324 0.011 0.515 44 I N -1.751 118.886 120.570 0.111 0.000 2.163 44 I HA -0.455 nan 4.170 nan 0.000 0.240 44 I C 2.473 178.573 176.117 -0.028 0.000 1.081 44 I CA 3.756 65.090 61.300 0.056 0.000 1.353 44 I CB 0.244 38.314 38.000 0.118 0.000 1.054 44 I HN -0.614 7.590 8.210 0.125 0.082 0.407 45 V N -2.725 117.177 119.914 -0.021 0.000 2.515 45 V HA -0.324 nan 4.120 nan 0.000 0.250 45 V C 2.136 178.196 176.094 -0.057 0.000 1.058 45 V CA 3.788 66.066 62.300 -0.038 0.000 1.064 45 V CB -1.067 30.740 31.823 -0.026 0.000 0.675 45 V HN 0.145 8.333 8.190 -0.004 0.000 0.461 46 S N 0.180 115.842 115.700 -0.063 0.000 2.481 46 S HA -0.174 nan 4.470 nan 0.000 0.231 46 S C 0.545 175.055 174.600 -0.150 0.000 0.996 46 S CA 3.431 61.587 58.200 -0.073 0.000 0.942 46 S CB 0.126 63.311 63.200 -0.024 0.000 0.768 46 S HN 0.312 8.580 8.310 -0.042 0.017 0.520 47 N N 0.006 118.553 118.700 -0.254 0.000 2.365 47 N HA 0.191 nan 4.740 nan 0.000 0.257 47 N C -0.753 174.637 175.510 -0.200 0.000 1.287 47 N CA -0.480 52.352 53.050 -0.363 0.000 0.882 47 N CB 0.909 38.787 38.487 -1.015 0.000 1.250 47 N HN -0.554 7.529 8.380 -0.232 0.157 0.507 48 A N 1.656 124.412 122.820 -0.106 0.000 1.865 48 A HA -0.341 nan 4.320 nan 0.000 0.217 48 A C 1.532 179.110 177.584 -0.011 0.000 1.191 48 A CA 3.806 55.819 52.037 -0.039 0.000 0.623 48 A CB -0.673 18.308 19.000 -0.033 0.000 0.826 48 A HN -0.598 7.336 8.150 -0.104 0.153 0.444 49 S N -1.466 114.224 115.700 -0.016 0.000 2.382 49 S HA -0.346 nan 4.470 nan 0.000 0.228 49 S C 1.825 176.436 174.600 0.019 0.000 1.027 49 S CA 3.575 61.777 58.200 0.003 0.000 0.991 49 S CB -0.568 62.632 63.200 -0.001 0.000 0.823 49 S HN 0.312 8.604 8.310 -0.030 0.000 0.469 50 C N 1.693 121.004 119.300 0.018 0.000 2.453 50 C HA -0.064 nan 4.460 nan 0.000 0.277 50 C C 1.861 176.907 174.990 0.093 0.000 1.262 50 C CA 1.656 60.709 59.018 0.058 0.000 1.718 50 C CB -1.387 26.397 27.740 0.074 0.000 2.031 50 C HN -0.205 8.004 8.230 -0.011 0.013 0.480 51 I N 0.710 121.342 120.570 0.103 0.000 2.226 51 I HA -0.533 nan 4.170 nan 0.000 0.245 51 I C 2.041 178.213 176.117 0.091 0.000 1.100 51 I CA 4.369 65.751 61.300 0.137 0.000 1.374 51 I CB -0.095 37.996 38.000 0.152 0.000 1.057 51 I HN -0.038 8.205 8.210 0.054 0.000 0.413 52 V N -0.733 119.224 119.914 0.071 0.000 2.283 52 V HA -0.454 nan 4.120 nan 0.000 0.243 52 V C 1.814 177.938 176.094 0.050 0.000 1.039 52 V CA 4.720 67.058 62.300 0.063 0.000 1.016 52 V CB -0.769 31.085 31.823 0.053 0.000 0.650 52 V HN 0.134 8.360 8.190 0.060 0.000 0.449 53 S N -0.643 115.083 115.700 0.042 0.000 2.382 53 S HA -0.433 nan 4.470 nan 0.000 0.228 53 S C 1.928 176.548 174.600 0.033 0.000 1.027 53 S CA 3.793 62.013 58.200 0.034 0.000 0.991 53 S CB -0.179 63.038 63.200 0.028 0.000 0.823 53 S HN 0.121 8.456 8.310 0.042 0.000 0.469 54 D N 2.273 122.697 120.400 0.041 0.000 2.117 54 D HA -0.242 nan 4.640 nan 0.000 0.198 54 D C 1.609 177.924 176.300 0.024 0.000 0.982 54 D CA 3.210 57.230 54.000 0.033 0.000 0.828 54 D CB 0.122 40.949 40.800 0.044 0.000 0.967 54 D HN -0.248 8.152 8.370 0.051 0.000 0.464 55 A N -0.823 122.015 122.820 0.029 0.000 1.897 55 A HA -0.176 nan 4.320 nan 0.000 0.215 55 A C 2.243 179.841 177.584 0.023 0.000 1.181 55 A CA 3.156 55.205 52.037 0.021 0.000 0.620 55 A CB -0.351 18.666 19.000 0.027 0.000 0.821 55 A HN -0.580 7.595 8.150 0.041 0.000 0.443 56 V N -1.229 118.703 119.914 0.029 0.000 2.358 56 V HA -0.496 nan 4.120 nan 0.000 0.246 56 V C 2.254 178.359 176.094 0.018 0.000 1.047 56 V CA 4.430 66.744 62.300 0.025 0.000 1.035 56 V CB -1.011 30.829 31.823 0.027 0.000 0.658 56 V HN 0.012 8.222 8.190 0.035 0.000 0.452 57 S N -0.229 115.482 115.700 0.018 0.000 2.383 57 S HA -0.309 nan 4.470 nan 0.000 0.227 57 S C 2.196 176.802 174.600 0.010 0.000 1.026 57 S CA 4.142 62.350 58.200 0.014 0.000 0.981 57 S CB -0.398 62.810 63.200 0.015 0.000 0.818 57 S HN 0.299 8.621 8.310 0.021 0.000 0.472 58 G N 0.645 109.450 108.800 0.008 0.000 2.408 58 G HA2 -0.237 nan 3.960 nan 0.000 0.217 58 G HA3 -0.237 nan 3.960 nan 0.000 0.217 58 G C 0.734 175.635 174.900 0.003 0.000 1.150 58 G CA 1.761 46.863 45.100 0.003 0.000 0.776 58 G HN 0.166 8.261 8.290 0.011 0.202 0.542 59 M N 2.040 121.644 119.600 0.006 0.000 2.108 59 M HA -0.394 nan 4.480 nan 0.000 0.261 59 M C 1.934 178.237 176.300 0.004 0.000 1.066 59 M CA 3.480 58.784 55.300 0.006 0.000 1.107 59 M CB 0.060 32.665 32.600 0.009 0.000 1.356 59 M HN -0.004 8.105 8.290 0.009 0.187 0.406 60 I N -1.681 118.894 120.570 0.007 0.000 2.233 60 I HA -0.438 nan 4.170 nan 0.000 0.243 60 I C 2.265 178.386 176.117 0.007 0.000 1.093 60 I CA 3.503 64.808 61.300 0.008 0.000 1.380 60 I CB 0.077 38.084 38.000 0.013 0.000 1.067 60 I HN -0.393 7.729 8.210 0.009 0.093 0.413 61 C N -1.805 117.498 119.300 0.005 0.000 2.419 61 C HA -0.224 nan 4.460 nan 0.000 0.283 61 C C 1.274 176.264 174.990 0.001 0.000 1.373 61 C CA 1.964 60.984 59.018 0.003 0.000 1.781 61 C CB -1.696 26.046 27.740 0.002 0.000 1.886 61 C HN 0.234 8.467 8.230 0.006 0.000 0.520 62 E N 0.124 120.324 120.200 -0.000 0.000 2.318 62 E HA -0.049 nan 4.350 nan 0.000 0.193 62 E C -0.323 176.276 176.600 -0.002 0.000 0.998 62 E CA 0.553 56.952 56.400 -0.002 0.000 0.859 62 E CB 0.614 30.312 29.700 -0.003 0.000 0.812 62 E HN -0.328 7.994 8.360 0.001 0.038 0.492 63 N N -1.278 117.421 118.700 -0.001 0.000 2.725 63 N HA 0.406 nan 4.740 nan 0.000 0.248 63 N C -1.923 173.587 175.510 -0.001 0.000 1.402 63 N CA -3.071 49.978 53.050 -0.002 0.000 0.766 63 N CB 0.627 39.112 38.487 -0.003 0.000 1.223 63 N HN -0.626 7.632 8.380 0.001 0.122 0.515 64 P HA -0.070 nan 4.420 nan 0.000 0.223 64 P C 0.961 178.260 177.300 -0.001 0.000 1.144 64 P CA 1.839 64.940 63.100 0.003 0.000 0.783 64 P CB 0.026 31.727 31.700 0.001 0.000 0.771 65 G N -2.818 105.977 108.800 -0.008 0.000 2.498 65 G HA2 -0.146 nan 3.960 nan 0.000 0.219 65 G HA3 -0.146 nan 3.960 nan 0.000 0.219 65 G C 1.544 176.436 174.900 -0.013 0.000 1.119 65 G CA 1.344 46.433 45.100 -0.018 0.000 0.766 65 G HN 0.379 8.621 8.290 -0.008 0.042 0.552 66 L N 1.942 123.165 121.223 0.000 0.000 2.201 66 L HA -0.260 nan 4.340 nan 0.000 0.212 66 L C 0.613 177.508 176.870 0.043 0.000 1.105 66 L CA 2.397 57.244 54.840 0.011 0.000 0.775 66 L CB 0.196 42.259 42.059 0.008 0.000 0.913 66 L HN -0.343 7.846 8.230 0.000 0.041 0.440 67 I N -9.576 111.023 120.570 0.048 0.000 4.018 67 I HA 0.224 nan 4.170 nan 0.000 0.337 67 I C -0.622 175.557 176.117 0.104 0.000 1.327 67 I CA -1.504 59.860 61.300 0.106 0.000 1.100 67 I CB -0.056 37.995 38.000 0.085 0.000 1.025 67 I HN -0.631 7.445 8.210 0.027 0.150 0.396 68 A N 1.655 124.467 122.820 -0.014 0.000 2.332 68 A HA 0.336 nan 4.320 nan 0.000 0.258 68 A C -2.046 175.294 177.584 -0.406 0.000 1.087 68 A CA -2.606 49.351 52.037 -0.134 0.000 0.802 68 A CB -0.451 18.485 19.000 -0.107 0.000 1.042 68 A HN -0.579 7.378 8.150 -0.014 0.185 0.489 69 P HA -0.103 nan 4.420 nan 0.000 0.265 69 P C -0.334 176.648 177.300 -0.531 0.000 1.193 69 P CA 1.827 64.189 63.100 -1.231 0.000 0.765 69 P CB 0.010 31.261 31.700 -0.749 0.000 0.823 70 G N 2.253 110.838 108.800 -0.358 0.000 2.241 70 G HA2 -0.246 nan 3.960 nan 0.000 0.244 70 G HA3 -0.246 nan 3.960 nan 0.000 0.244 70 G C -0.208 174.663 174.900 -0.048 0.000 0.998 70 G CA -0.549 44.482 45.100 -0.115 0.000 0.621 70 G HN 0.340 8.391 8.290 -0.399 0.000 0.519 74 Y N 4.211 124.502 120.300 -0.014 0.000 2.377 74 Y HA -0.040 nan 4.550 nan 0.000 0.330 74 Y C -1.159 174.736 175.900 -0.007 0.000 1.108 74 Y CA 1.166 59.261 58.100 -0.009 0.000 1.308 74 Y CB 1.051 39.506 38.460 -0.009 0.000 1.216 74 Y HN -0.308 7.994 8.280 0.213 0.106 0.518 75 T N 3.296 117.507 114.554 -0.572 0.000 0.541 75 T HA -0.317 nan 4.350 nan 0.000 0.774 75 T C -0.059 174.520 174.700 -0.202 0.000 0.992 75 T CA -0.563 61.262 62.100 -0.459 0.000 4.077 75 T CB -0.527 68.134 68.868 -0.345 0.000 2.303 75 T HN 0.068 7.953 8.240 -0.592 0.000 0.398 76 N N 2.343 120.951 118.700 -0.154 0.000 2.244 76 N HA -0.145 nan 4.740 nan 0.000 0.183 76 N C 1.850 177.324 175.510 -0.059 0.000 1.016 76 N CA 2.398 55.397 53.050 -0.085 0.000 0.866 76 N CB -0.266 38.181 38.487 -0.067 0.000 0.980 76 N HN 0.369 8.643 8.380 -0.176 0.000 0.430 77 R N 0.394 120.855 120.500 -0.064 0.000 2.083 77 R HA -0.346 nan 4.340 nan 0.000 0.237 77 R C 2.209 178.494 176.300 -0.026 0.000 1.137 77 R CA 3.527 59.605 56.100 -0.038 0.000 0.951 77 R CB -0.160 30.118 30.300 -0.036 0.000 0.851 77 R HN 0.284 8.484 8.270 -0.087 0.018 0.434 78 R N -1.857 118.623 120.500 -0.034 0.000 2.075 78 R HA -0.287 nan 4.340 nan 0.000 0.232 78 R C 2.563 178.856 176.300 -0.012 0.000 1.126 78 R CA 3.145 59.236 56.100 -0.016 0.000 0.963 78 R CB -0.168 30.129 30.300 -0.004 0.000 0.858 78 R HN -0.571 7.665 8.270 -0.057 0.000 0.435 79 M N 0.136 119.725 119.600 -0.018 0.000 2.117 79 M HA -0.326 nan 4.480 nan 0.000 0.262 79 M C 1.464 177.763 176.300 -0.002 0.000 1.065 79 M CA 2.336 57.631 55.300 -0.008 0.000 1.114 79 M CB -0.517 32.075 32.600 -0.013 0.000 1.361 79 M HN -0.258 8.011 8.290 -0.035 0.000 0.408 80 A N -1.670 121.147 122.820 -0.006 0.000 1.902 80 A HA -0.339 nan 4.320 nan 0.000 0.217 80 A C 1.779 179.370 177.584 0.013 0.000 1.181 80 A CA 3.100 55.139 52.037 0.003 0.000 0.623 80 A CB -1.086 17.913 19.000 -0.002 0.000 0.818 80 A HN 0.397 8.538 8.150 -0.015 0.000 0.443 81 A N -2.300 120.527 122.820 0.012 0.000 1.933 81 A HA -0.323 nan 4.320 nan 0.000 0.218 81 A C 1.628 179.232 177.584 0.033 0.000 1.175 81 A CA 3.131 55.183 52.037 0.025 0.000 0.628 81 A CB -0.772 18.241 19.000 0.022 0.000 0.814 81 A HN -0.036 8.116 8.150 0.004 0.000 0.444 82 C N -1.294 118.017 119.300 0.018 0.000 2.457 82 C HA -0.203 nan 4.460 nan 0.000 0.278 82 C C 1.908 176.920 174.990 0.037 0.000 1.309 82 C CA 3.064 62.093 59.018 0.018 0.000 1.735 82 C CB -1.617 26.121 27.740 -0.003 0.000 1.992 82 C HN -0.213 7.926 8.230 0.008 0.095 0.493 83 L N 0.468 121.709 121.223 0.030 0.000 2.017 83 L HA -0.491 nan 4.340 nan 0.000 0.208 83 L C 2.007 178.903 176.870 0.043 0.000 1.073 83 L CA 3.372 58.232 54.840 0.034 0.000 0.745 83 L CB -0.537 41.536 42.059 0.024 0.000 0.894 83 L HN 0.178 8.421 8.230 0.022 0.000 0.432 84 R N -0.795 119.731 120.500 0.043 0.000 2.083 84 R HA -0.466 nan 4.340 nan 0.000 0.237 84 R C 1.936 178.278 176.300 0.070 0.000 1.137 84 R CA 3.938 60.068 56.100 0.049 0.000 0.951 84 R CB -0.321 30.006 30.300 0.046 0.000 0.851 84 R HN 0.164 8.456 8.270 0.036 0.000 0.434 85 D N -1.515 118.939 120.400 0.090 0.000 2.123 85 D HA -0.236 nan 4.640 nan 0.000 0.196 85 D C 2.453 178.827 176.300 0.124 0.000 0.992 85 D CA 3.433 57.510 54.000 0.129 0.000 0.833 85 D CB -0.624 40.289 40.800 0.188 0.000 0.954 85 D HN -0.188 8.230 8.370 0.080 0.000 0.455 86 G N -0.827 108.035 108.800 0.104 0.000 2.421 86 G HA2 -0.348 nan 3.960 nan 0.000 0.216 86 G HA3 -0.348 nan 3.960 nan 0.000 0.216 86 G C 0.858 175.814 174.900 0.093 0.000 1.171 86 G CA 1.967 47.129 45.100 0.104 0.000 0.775 86 G HN -0.019 8.318 8.290 0.088 0.006 0.543 87 E N 2.286 122.526 120.200 0.067 0.000 2.051 87 E HA -0.318 nan 4.350 nan 0.000 0.192 87 E C 2.337 178.951 176.600 0.023 0.000 0.991 87 E CA 2.669 59.092 56.400 0.038 0.000 0.799 87 E CB -0.002 29.712 29.700 0.024 0.000 0.748 87 E HN -0.377 7.947 8.360 0.063 0.074 0.449 88 I N -0.110 120.495 120.570 0.057 0.000 2.163 88 I HA -0.532 nan 4.170 nan 0.000 0.243 88 I C 2.088 178.292 176.117 0.145 0.000 1.085 88 I CA 4.320 65.678 61.300 0.097 0.000 1.347 88 I CB -0.034 38.057 38.000 0.152 0.000 1.044 88 I HN 0.211 8.463 8.210 0.070 0.000 0.408 89 I N -0.898 119.748 120.570 0.127 0.000 2.226 89 I HA -0.529 nan 4.170 nan 0.000 0.245 89 I C 2.017 178.163 176.117 0.049 0.000 1.100 89 I CA 4.183 65.551 61.300 0.112 0.000 1.374 89 I CB -0.199 37.877 38.000 0.126 0.000 1.057 89 I HN -0.095 8.187 8.210 0.119 0.000 0.413 90 L N -0.734 120.524 121.223 0.057 0.000 2.093 90 L HA -0.346 nan 4.340 nan 0.000 0.208 90 L C 1.501 178.291 176.870 -0.133 0.000 1.085 90 L CA 3.243 58.102 54.840 0.031 0.000 0.755 90 L CB -0.416 41.706 42.059 0.105 0.000 0.904 90 L HN -0.309 7.972 8.230 0.085 0.000 0.435 91 R N -0.661 119.706 120.500 -0.222 0.000 2.081 91 R HA -0.420 nan 4.340 nan 0.000 0.235 91 R C 2.328 178.060 176.300 -0.947 0.000 1.131 91 R CA 3.839 59.611 56.100 -0.547 0.000 0.960 91 R CB -0.229 29.745 30.300 -0.543 0.000 0.856 91 R HN 0.103 8.218 8.270 -0.129 0.077 0.436 92 Y N -2.123 117.867 120.300 -0.517 0.000 2.263 92 Y HA -0.295 nan 4.550 nan 0.000 0.292 92 Y C 2.518 178.238 175.900 -0.301 0.000 1.130 92 Y CA 4.018 61.883 58.100 -0.392 0.000 1.179 92 Y CB -0.075 38.286 38.460 -0.165 0.000 0.998 92 Y HN -0.185 7.974 8.280 -0.202 0.000 0.532 93 V N -0.312 119.488 119.914 -0.191 0.000 2.427 93 V HA -0.521 nan 4.120 nan 0.000 0.248 93 V C 1.675 177.654 176.094 -0.193 0.000 1.051 93 V CA 4.287 66.416 62.300 -0.283 0.000 1.048 93 V CB -1.105 30.360 31.823 -0.595 0.000 0.666 93 V HN 0.044 8.131 8.190 -0.170 0.000 0.456 94 S N 0.791 116.378 115.700 -0.188 0.000 2.402 94 S HA -0.341 nan 4.470 nan 0.000 0.229 94 S C 2.159 176.766 174.600 0.013 0.000 1.021 94 S CA 3.496 61.646 58.200 -0.083 0.000 0.974 94 S CB 0.071 63.207 63.200 -0.107 0.000 0.800 94 S HN 0.055 8.214 8.310 -0.253 0.000 0.484 95 Y N 2.360 122.598 120.300 -0.104 0.000 2.163 95 Y HA -0.312 nan 4.550 nan 0.000 0.288 95 Y C 2.178 178.018 175.900 -0.099 0.000 1.136 95 Y CA 0.934 58.977 58.100 -0.096 0.000 1.147 95 Y CB -1.125 37.266 38.460 -0.114 0.000 0.987 95 Y HN -0.329 7.679 8.280 -0.305 0.089 0.509 96 A N -0.581 122.217 122.820 -0.037 0.000 1.902 96 A HA -0.316 nan 4.320 nan 0.000 0.217 96 A C 2.028 179.513 177.584 -0.165 0.000 1.181 96 A CA 2.950 54.788 52.037 -0.333 0.000 0.623 96 A CB -0.810 17.621 19.000 -0.949 0.000 0.818 96 A HN 0.015 8.065 8.150 -0.054 0.068 0.443 97 L N -1.575 119.673 121.223 0.041 0.000 2.093 97 L HA -0.225 nan 4.340 nan 0.000 0.208 97 L C 1.622 178.608 176.870 0.193 0.000 1.085 97 L CA 2.683 57.688 54.840 0.275 0.000 0.755 97 L CB -0.213 41.982 42.059 0.227 0.000 0.904 97 L HN 0.018 8.234 8.230 -0.022 0.000 0.435 98 L N -0.728 120.582 121.223 0.144 0.000 2.093 98 L HA -0.249 nan 4.340 nan 0.000 0.208 98 L C 1.376 178.378 176.870 0.218 0.000 1.085 98 L CA 2.468 57.395 54.840 0.146 0.000 0.755 98 L CB -0.457 41.674 42.059 0.119 0.000 0.904 98 L HN -0.227 7.996 8.230 0.123 0.081 0.435 99 A N -3.991 118.943 122.820 0.189 0.000 2.081 99 A HA 0.102 nan 4.320 nan 0.000 0.214 99 A C 0.252 178.005 177.584 0.282 0.000 1.158 99 A CA 0.517 52.672 52.037 0.197 0.000 0.724 99 A CB 1.192 20.240 19.000 0.081 0.000 0.826 99 A HN 0.012 8.143 8.150 0.137 0.101 0.463 100 G N -3.041 105.966 108.800 0.346 0.000 2.198 100 G HA2 -0.416 nan 3.960 nan 0.000 0.257 100 G HA3 -0.416 nan 3.960 nan 0.000 0.257 100 G C -1.541 173.521 174.900 0.270 0.000 1.042 100 G CA 0.354 45.721 45.100 0.445 0.000 0.791 100 G HN -0.183 8.145 8.290 0.291 0.137 0.502 101 D N -2.211 118.294 120.400 0.176 0.000 2.836 101 D HA 0.244 nan 4.640 nan 0.000 0.215 101 D C -0.710 175.540 176.300 -0.082 0.000 1.255 101 D CA -0.524 53.533 54.000 0.095 0.000 0.822 101 D CB 2.627 43.449 40.800 0.036 0.000 1.656 101 D HN -0.662 7.761 8.370 0.115 0.016 0.511 102 S N 4.178 119.849 115.700 -0.049 0.000 2.607 102 S HA -0.104 nan 4.470 nan 0.000 0.224 102 S C 1.691 176.234 174.600 -0.096 0.000 0.969 102 S CA 1.580 59.669 58.200 -0.186 0.000 0.927 102 S CB -0.084 63.124 63.200 0.014 0.000 0.772 102 S HN 0.258 8.634 8.310 0.111 0.000 0.533 103 S N 3.130 118.803 115.700 -0.045 0.000 2.393 103 S HA -0.451 nan 4.470 nan 0.000 0.235 103 S C 1.186 175.773 174.600 -0.023 0.000 1.061 103 S CA 3.705 61.890 58.200 -0.026 0.000 1.129 103 S CB -0.256 62.935 63.200 -0.015 0.000 1.011 103 S HN -0.095 8.415 8.310 -0.031 -0.219 0.436 104 V N 0.339 120.252 119.914 -0.002 0.000 2.407 104 V HA -0.238 nan 4.120 nan 0.000 0.248 104 V C 1.492 177.633 176.094 0.079 0.000 1.055 104 V CA 3.068 65.411 62.300 0.071 0.000 1.049 104 V CB -0.706 31.196 31.823 0.131 0.000 0.662 104 V HN 0.054 8.235 8.190 -0.016 0.000 0.455 105 L N -0.085 121.145 121.223 0.012 0.000 2.027 105 L HA -0.311 nan 4.340 nan 0.000 0.206 105 L C 1.256 178.049 176.870 -0.128 0.000 1.074 105 L CA 3.265 58.071 54.840 -0.057 0.000 0.745 105 L CB -0.597 41.395 42.059 -0.112 0.000 0.898 105 L HN -0.542 7.567 8.230 -0.038 0.098 0.433 106 D N -0.603 119.745 120.400 -0.086 0.000 2.092 106 D HA -0.365 nan 4.640 nan 0.000 0.193 106 D C 2.475 178.719 176.300 -0.093 0.000 0.994 106 D CA 3.883 57.837 54.000 -0.076 0.000 0.828 106 D CB -0.643 40.132 40.800 -0.042 0.000 0.963 106 D HN 0.244 8.571 8.370 -0.071 0.000 0.450 107 D N -1.759 118.593 120.400 -0.080 0.000 2.162 107 D HA -0.037 nan 4.640 nan 0.000 0.205 107 D C 2.054 178.287 176.300 -0.112 0.000 0.964 107 D CA 2.458 56.412 54.000 -0.076 0.000 0.847 107 D CB 0.149 40.923 40.800 -0.043 0.000 0.988 107 D HN -0.207 8.125 8.370 -0.062 0.000 0.480 108 R N -3.413 116.994 120.500 -0.156 0.000 2.334 108 R HA 0.177 nan 4.340 nan 0.000 0.216 108 R C -0.223 175.747 176.300 -0.549 0.000 0.905 108 R CA 0.639 56.599 56.100 -0.232 0.000 1.064 108 R CB 0.774 31.049 30.300 -0.041 0.000 1.046 108 R HN -0.156 8.036 8.270 -0.131 0.000 0.508 109 C N -2.552 116.409 119.300 -0.565 0.000 2.813 109 C HA 0.218 nan 4.460 nan 0.000 0.488 109 C C 0.087 174.884 174.990 -0.321 0.000 1.357 109 C CA 0.049 58.702 59.018 -0.607 0.000 2.587 109 C CB 1.786 29.013 27.740 -0.855 0.000 3.060 109 C HN -0.435 7.517 8.230 -0.394 0.041 0.534 110 L N -0.500 120.579 121.223 -0.239 0.000 2.240 110 L HA -0.011 nan 4.340 nan 0.000 0.211 110 L C 0.341 177.126 176.870 -0.142 0.000 1.106 110 L CA 1.735 56.476 54.840 -0.165 0.000 0.793 110 L CB 0.141 42.135 42.059 -0.109 0.000 0.927 110 L HN 0.252 8.338 8.230 -0.241 0.000 0.446 111 N N 0.133 118.754 118.700 -0.133 0.000 2.411 111 N HA -0.244 nan 4.740 nan 0.000 0.282 111 N C 0.475 175.923 175.510 -0.104 0.000 1.322 111 N CA 1.428 54.418 53.050 -0.100 0.000 0.943 111 N CB -0.565 37.870 38.487 -0.088 0.000 1.266 111 N HN -0.516 7.774 8.380 -0.150 0.000 0.486 112 G N 4.534 113.278 108.800 -0.093 0.000 2.157 112 G HA2 -0.504 nan 3.960 nan 0.000 0.248 112 G HA3 -0.504 nan 3.960 nan 0.000 0.248 112 G C 0.224 175.044 174.900 -0.133 0.000 0.979 112 G CA 0.062 45.107 45.100 -0.090 0.000 0.650 112 G HN 0.277 8.517 8.290 -0.083 0.000 0.529 113 L N 1.516 122.625 121.223 -0.190 0.000 2.027 113 L HA -0.220 nan 4.340 nan 0.000 0.206 113 L C 0.334 176.992 176.870 -0.352 0.000 1.074 113 L CA 3.161 57.798 54.840 -0.338 0.000 0.745 113 L CB -0.162 41.665 42.059 -0.387 0.000 0.898 113 L HN 0.073 8.046 8.230 -0.168 0.156 0.433 114 K N -0.490 119.800 120.400 -0.183 0.000 2.032 114 K HA -0.492 nan 4.320 nan 0.000 0.209 114 K C 1.622 178.218 176.600 -0.007 0.000 1.048 114 K CA 3.942 60.193 56.287 -0.059 0.000 0.927 114 K CB -0.702 31.790 32.500 -0.013 0.000 0.712 114 K HN 0.173 8.333 8.250 -0.151 0.000 0.441 115 E N -2.230 117.953 120.200 -0.029 0.000 2.049 115 E HA -0.389 nan 4.350 nan 0.000 0.198 115 E C 2.728 179.340 176.600 0.020 0.000 1.007 115 E CA 3.462 59.860 56.400 -0.003 0.000 0.809 115 E CB -0.923 28.766 29.700 -0.018 0.000 0.749 115 E HN 0.132 8.460 8.360 -0.052 0.000 0.450 116 T N 3.590 118.138 114.554 -0.009 0.000 2.652 116 T HA -0.260 nan 4.350 nan 0.000 0.267 116 T C 2.219 177.026 174.700 0.179 0.000 1.039 116 T CA 4.856 66.978 62.100 0.037 0.000 1.153 116 T CB -0.488 68.358 68.868 -0.037 0.000 0.863 116 T HN -0.393 7.808 8.240 -0.064 0.000 0.428 117 Y N 1.099 121.402 120.300 0.005 0.000 2.128 117 Y HA -0.310 nan 4.550 nan 0.000 0.284 117 Y C 2.264 178.169 175.900 0.010 0.000 1.154 117 Y CA 0.584 58.690 58.100 0.009 0.000 1.149 117 Y CB -0.994 37.472 38.460 0.011 0.000 0.976 117 Y HN -0.113 8.216 8.280 0.082 0.000 0.505 118 I N -1.410 119.264 120.570 0.174 0.000 2.208 118 I HA -0.496 nan 4.170 nan 0.000 0.245 118 I C 1.980 178.139 176.117 0.069 0.000 1.097 118 I CA 2.264 63.620 61.300 0.093 0.000 1.363 118 I CB -1.360 36.680 38.000 0.066 0.000 1.051 118 I HN 0.155 8.470 8.210 0.175 0.000 0.413 119 A N -0.569 122.294 122.820 0.070 0.000 1.877 119 A HA -0.221 nan 4.320 nan 0.000 0.216 119 A C 1.727 179.342 177.584 0.052 0.000 1.186 119 A CA 2.591 54.659 52.037 0.052 0.000 0.620 119 A CB -0.017 19.011 19.000 0.046 0.000 0.822 119 A HN -0.099 8.099 8.150 0.079 0.000 0.443 120 L N -5.557 115.709 121.223 0.071 0.000 2.395 120 L HA -0.141 nan 4.340 nan 0.000 0.218 120 L C 0.683 177.569 176.870 0.028 0.000 1.130 120 L CA 0.384 55.257 54.840 0.053 0.000 0.826 120 L CB 0.382 42.484 42.059 0.073 0.000 0.941 120 L HN -0.376 7.916 8.230 0.102 0.000 0.451 121 G N -3.408 105.408 108.800 0.028 0.000 2.132 121 G HA2 -0.292 nan 3.960 nan 0.000 0.234 121 G HA3 -0.292 nan 3.960 nan 0.000 0.234 121 G C -0.114 174.767 174.900 -0.031 0.000 0.989 121 G CA -0.201 44.902 45.100 0.006 0.000 0.676 121 G HN -0.563 7.600 8.290 0.049 0.156 0.522 122 V N 2.639 122.512 119.914 -0.069 0.000 2.479 122 V HA 0.079 nan 4.120 nan 0.000 0.281 122 V C -1.230 174.757 176.094 -0.179 0.000 1.031 122 V CA -2.321 59.847 62.300 -0.221 0.000 1.038 122 V CB 0.236 31.708 31.823 -0.585 0.000 0.981 122 V HN -0.276 7.868 8.190 -0.018 0.035 0.478 123 P HA 0.083 nan 4.420 nan 0.000 0.269 123 P C 0.767 178.028 177.300 -0.065 0.000 1.263 123 P CA 0.027 63.083 63.100 -0.074 0.000 0.813 123 P CB -0.129 31.539 31.700 -0.054 0.000 0.868 124 T N 1.117 115.674 114.554 0.005 0.000 2.788 124 T HA -0.318 nan 4.350 nan 0.000 0.268 124 T C 1.302 176.037 174.700 0.058 0.000 1.044 124 T CA 3.624 65.770 62.100 0.078 0.000 1.139 124 T CB -0.675 68.266 68.868 0.120 0.000 0.867 124 T HN 0.262 8.513 8.240 0.019 0.000 0.454 125 A N 1.690 124.530 122.820 0.033 0.000 1.933 125 A HA -0.182 nan 4.320 nan 0.000 0.218 125 A C 2.237 179.834 177.584 0.022 0.000 1.175 125 A CA 3.056 55.110 52.037 0.028 0.000 0.628 125 A CB -1.026 17.985 19.000 0.018 0.000 0.814 125 A HN 0.400 8.565 8.150 0.025 0.000 0.444 126 S N -0.821 114.882 115.700 0.005 0.000 2.383 126 S HA -0.308 nan 4.470 nan 0.000 0.227 126 S C 2.409 177.016 174.600 0.011 0.000 1.026 126 S CA 3.802 62.002 58.200 -0.000 0.000 0.981 126 S CB -0.673 62.515 63.200 -0.020 0.000 0.818 126 S HN -0.505 7.802 8.310 -0.005 0.000 0.472 127 S N 3.684 119.392 115.700 0.013 0.000 2.359 127 S HA -0.372 nan 4.470 nan 0.000 0.224 127 S C 2.162 176.817 174.600 0.091 0.000 1.035 127 S CA 3.660 61.896 58.200 0.059 0.000 1.018 127 S CB -0.293 62.980 63.200 0.121 0.000 0.876 127 S HN -0.180 8.126 8.310 -0.007 0.000 0.448 128 S N 2.287 118.038 115.700 0.085 0.000 2.370 128 S HA -0.378 nan 4.470 nan 0.000 0.226 128 S C 1.863 176.499 174.600 0.060 0.000 1.033 128 S CA 3.538 61.786 58.200 0.081 0.000 1.011 128 S CB -0.074 63.165 63.200 0.065 0.000 0.852 128 S HN -0.096 8.261 8.310 0.079 0.000 0.457 129 R N 1.255 121.779 120.500 0.041 0.000 2.073 129 R HA -0.264 nan 4.340 nan 0.000 0.234 129 R C 1.646 177.960 176.300 0.023 0.000 1.134 129 R CA 2.359 58.474 56.100 0.024 0.000 0.952 129 R CB -0.850 29.458 30.300 0.014 0.000 0.850 129 R HN -0.595 7.610 8.270 0.038 0.088 0.433 130 A N -1.010 121.831 122.820 0.036 0.000 1.883 130 A HA -0.267 nan 4.320 nan 0.000 0.217 130 A C 2.399 180.014 177.584 0.051 0.000 1.186 130 A CA 3.227 55.289 52.037 0.041 0.000 0.624 130 A CB -0.860 18.173 19.000 0.054 0.000 0.822 130 A HN -0.105 7.999 8.150 0.038 0.069 0.444 131 V N -1.595 118.372 119.914 0.087 0.000 2.407 131 V HA -0.522 nan 4.120 nan 0.000 0.248 131 V C 2.246 178.356 176.094 0.026 0.000 1.055 131 V CA 4.322 66.701 62.300 0.132 0.000 1.049 131 V CB -1.138 30.802 31.823 0.195 0.000 0.662 131 V HN 0.157 8.403 8.190 0.093 0.000 0.455 132 S N 0.577 116.280 115.700 0.005 0.000 2.356 132 S HA -0.409 nan 4.470 nan 0.000 0.223 132 S C 2.085 176.615 174.600 -0.117 0.000 1.032 132 S CA 3.989 62.159 58.200 -0.050 0.000 1.005 132 S CB -0.281 62.907 63.200 -0.018 0.000 0.867 132 S HN -0.244 7.996 8.310 0.032 0.089 0.449 133 I N 2.062 122.584 120.570 -0.079 0.000 2.226 133 I HA -0.547 nan 4.170 nan 0.000 0.245 133 I C 1.605 177.638 176.117 -0.140 0.000 1.100 133 I CA 4.059 65.308 61.300 -0.086 0.000 1.374 133 I CB -0.158 37.818 38.000 -0.039 0.000 1.057 133 I HN -0.141 8.045 8.210 -0.040 0.000 0.413 134 M N -1.549 117.961 119.600 -0.151 0.000 2.149 134 M HA -0.519 nan 4.480 nan 0.000 0.261 134 M C 1.900 177.818 176.300 -0.637 0.000 1.064 134 M CA 4.331 59.505 55.300 -0.210 0.000 1.102 134 M CB -0.524 32.058 32.600 -0.031 0.000 1.369 134 M HN -0.187 8.050 8.290 -0.088 0.000 0.408 135 K N -0.062 119.779 120.400 -0.933 0.000 2.026 135 K HA -0.356 nan 4.320 nan 0.000 0.208 135 K C 1.862 178.176 176.600 -0.477 0.000 1.048 135 K CA 3.542 59.137 56.287 -1.153 0.000 0.929 135 K CB -0.087 32.046 32.500 -0.612 0.000 0.713 135 K HN 0.047 7.834 8.250 -0.618 0.092 0.439 136 A N -3.092 119.555 122.820 -0.287 0.000 1.933 136 A HA -0.251 nan 4.320 nan 0.000 0.218 136 A C 2.336 179.824 177.584 -0.159 0.000 1.175 136 A CA 3.158 55.091 52.037 -0.172 0.000 0.628 136 A CB -0.795 18.128 19.000 -0.129 0.000 0.814 136 A HN 0.113 8.015 8.150 -0.279 0.081 0.444 137 T N -3.171 111.295 114.554 -0.147 0.000 2.770 137 T HA -0.232 nan 4.350 nan 0.000 0.258 137 T C 1.861 176.586 174.700 0.042 0.000 1.039 137 T CA 3.025 65.072 62.100 -0.088 0.000 1.143 137 T CB -0.296 68.598 68.868 0.044 0.000 0.866 137 T HN -0.078 7.956 8.240 -0.173 0.102 0.428 138 A N 1.634 124.509 122.820 0.092 0.000 1.883 138 A HA -0.338 nan 4.320 nan 0.000 0.217 138 A C 1.865 179.576 177.584 0.212 0.000 1.186 138 A CA 3.216 55.410 52.037 0.261 0.000 0.624 138 A CB -0.565 18.627 19.000 0.321 0.000 0.822 138 A HN 0.414 8.421 8.150 -0.061 0.106 0.444 139 T N -4.386 110.210 114.554 0.071 0.000 2.867 139 T HA -0.283 nan 4.350 nan 0.000 0.268 139 T C 1.843 176.554 174.700 0.018 0.000 1.057 139 T CA 3.602 65.739 62.100 0.063 0.000 1.136 139 T CB -0.583 68.293 68.868 0.013 0.000 0.874 139 T HN 0.053 8.270 8.240 -0.038 0.000 0.466 140 A N 1.670 124.448 122.820 -0.069 0.000 1.930 140 A HA -0.175 nan 4.320 nan 0.000 0.217 140 A C 1.625 179.106 177.584 -0.172 0.000 1.175 140 A CA 2.771 54.704 52.037 -0.174 0.000 0.627 140 A CB -0.729 18.079 19.000 -0.319 0.000 0.815 140 A HN -0.564 7.428 8.150 -0.087 0.106 0.443 141 F N -1.772 118.176 119.950 -0.003 0.000 2.186 141 F HA -0.262 nan 4.527 nan 0.000 0.299 141 F C 2.753 178.566 175.800 0.022 0.000 1.090 141 F CA 3.642 61.631 58.000 -0.019 0.000 1.307 141 F CB -0.195 38.830 39.000 0.042 0.000 1.019 141 F HN -0.109 8.122 8.300 0.024 0.084 0.489 142 I N 0.048 120.805 120.570 0.313 0.000 2.208 142 I HA -0.490 nan 4.170 nan 0.000 0.245 142 I C 1.274 177.528 176.117 0.229 0.000 1.097 142 I CA 3.613 65.114 61.300 0.335 0.000 1.363 142 I CB -0.117 38.024 38.000 0.234 0.000 1.051 142 I HN 0.145 8.529 8.210 0.289 0.000 0.413 143 T N -6.065 108.551 114.554 0.104 0.000 3.169 143 T HA 0.061 nan 4.350 nan 0.000 0.250 143 T C 0.633 175.325 174.700 -0.012 0.000 1.111 143 T CA -0.965 61.163 62.100 0.047 0.000 1.010 143 T CB -0.554 68.323 68.868 0.015 0.000 0.984 143 T HN -0.370 7.919 8.240 0.082 0.000 0.537 144 N N 0.151 118.812 118.700 -0.065 0.000 2.721 144 N HA -0.366 nan 4.740 nan 0.000 0.249 144 N C -0.244 175.200 175.510 -0.110 0.000 1.072 144 N CA 0.949 53.913 53.050 -0.143 0.000 0.710 144 N CB -0.781 37.608 38.487 -0.163 0.000 0.993 144 N HN -0.195 7.942 8.380 -0.033 0.222 0.547 145 T N -8.216 106.265 114.554 -0.121 0.000 3.129 145 T HA 0.226 nan 4.350 nan 0.000 0.267 145 T C -0.145 174.444 174.700 -0.186 0.000 1.018 145 T CA -1.511 60.515 62.100 -0.123 0.000 0.903 145 T CB -0.124 68.688 68.868 -0.094 0.000 1.067 145 T HN -0.001 8.148 8.240 -0.124 0.016 0.549 146 A N 2.387 125.035 122.820 -0.286 0.000 2.488 146 A HA 0.142 nan 4.320 nan 0.000 0.249 146 A C 1.725 179.171 177.584 -0.231 0.000 1.083 146 A CA -0.127 51.654 52.037 -0.428 0.000 0.768 146 A CB 0.591 19.034 19.000 -0.929 0.000 1.017 146 A HN -0.454 7.470 8.150 -0.265 0.067 0.496 147 S N 3.313 118.898 115.700 -0.190 0.000 2.365 147 S HA -0.318 nan 4.470 nan 0.000 0.221 147 S C 1.067 175.625 174.600 -0.069 0.000 1.037 147 S CA 2.586 60.721 58.200 -0.108 0.000 1.060 147 S CB -0.356 62.789 63.200 -0.092 0.000 0.974 147 S HN 0.401 8.577 8.310 -0.224 0.000 0.427 148 G N -0.563 108.204 108.800 -0.055 0.000 2.956 148 G HA2 -0.064 nan 3.960 nan 0.000 0.207 148 G HA3 -0.064 nan 3.960 nan 0.000 0.207 148 G C -1.389 173.530 174.900 0.033 0.000 1.162 148 G CA -0.462 44.635 45.100 -0.004 0.000 0.796 148 G HN -0.046 8.196 8.290 -0.081 0.000 0.527 149 R N -0.986 119.533 120.500 0.033 0.000 2.572 149 R HA 0.119 nan 4.340 nan 0.000 0.273 149 R C -2.092 174.233 176.300 0.042 0.000 1.168 149 R CA -0.257 55.892 56.100 0.081 0.000 1.021 149 R CB 2.124 32.549 30.300 0.209 0.000 1.249 149 R HN -0.784 7.405 8.270 -0.022 0.068 0.423 150 K N 4.213 124.618 120.400 0.008 0.000 2.316 150 K HA 0.486 nan 4.320 nan 0.000 0.251 150 K C -1.345 175.236 176.600 -0.032 0.000 0.934 150 K CA -1.379 54.891 56.287 -0.030 0.000 0.802 150 K CB 2.295 34.776 32.500 -0.031 0.000 1.171 150 K HN -0.071 8.187 8.250 0.013 0.000 0.426 151 V N -0.891 118.978 119.914 -0.074 0.000 3.019 151 V HA 0.437 nan 4.120 nan 0.000 0.317 151 V C -1.099 174.984 176.094 -0.017 0.000 1.094 151 V CA -2.759 59.513 62.300 -0.046 0.000 1.000 151 V CB 2.400 34.172 31.823 -0.084 0.000 1.060 151 V HN 0.317 8.771 8.190 -0.119 -0.335 0.443 152 E N 2.044 122.259 120.200 0.025 0.000 2.229 152 E HA 0.296 nan 4.350 nan 0.000 0.283 152 E C -1.554 175.088 176.600 0.070 0.000 1.030 152 E CA 0.024 56.445 56.400 0.036 0.000 0.836 152 E CB 0.704 30.424 29.700 0.034 0.000 1.068 152 E HN 0.090 8.473 8.360 0.037 0.000 0.401 153 V N 1.665 121.619 119.914 0.067 0.000 3.077 153 V HA 0.219 nan 4.120 nan 0.000 0.299 153 V C -1.476 174.658 176.094 0.067 0.000 1.276 153 V CA -0.297 62.062 62.300 0.099 0.000 0.993 153 V CB 2.560 34.489 31.823 0.177 0.000 1.076 153 V HN 0.262 8.479 8.190 0.045 0.000 0.434 154 A N 6.502 129.358 122.820 0.061 0.000 2.548 154 A HA 0.015 nan 4.320 nan 0.000 0.247 154 A C -0.612 176.997 177.584 0.043 0.000 1.067 154 A CA 0.512 52.574 52.037 0.042 0.000 0.757 154 A CB 0.496 19.516 19.000 0.034 0.000 0.996 154 A HN 0.357 8.547 8.150 0.066 0.000 0.504 155 A N 2.070 124.909 122.820 0.032 0.000 2.477 155 A HA 0.049 nan 4.320 nan 0.000 0.246 155 A C -0.243 177.357 177.584 0.026 0.000 1.078 155 A CA 0.620 52.673 52.037 0.028 0.000 0.770 155 A CB 0.419 19.430 19.000 0.018 0.000 1.011 155 A HN 0.257 8.423 8.150 0.026 0.000 0.494 156 G N 1.372 110.189 108.800 0.028 0.000 2.441 156 G HA2 -0.099 nan 3.960 nan 0.000 0.294 156 G HA3 -0.099 nan 3.960 nan 0.000 0.294 156 G C -2.463 172.451 174.900 0.024 0.000 1.393 156 G CA -0.239 44.875 45.100 0.023 0.000 0.796 156 G HN -0.215 8.094 8.290 0.031 0.000 0.494 157 D N -1.350 119.061 120.400 0.018 0.000 2.232 157 D HA 0.325 nan 4.640 nan 0.000 0.242 157 D C -0.419 175.892 176.300 0.018 0.000 1.093 157 D CA -0.629 53.381 54.000 0.016 0.000 0.845 157 D CB 1.382 42.188 40.800 0.010 0.000 1.124 157 D HN 0.006 8.385 8.370 0.014 0.000 0.467 158 C N 4.820 124.136 119.300 0.026 0.000 3.098 158 C HA 0.371 nan 4.460 nan 0.000 0.265 158 C C 0.652 175.657 174.990 0.025 0.000 1.572 158 C CA -0.999 58.037 59.018 0.030 0.000 1.788 158 C CB -0.405 27.372 27.740 0.061 0.000 2.982 158 C HN 0.607 8.854 8.230 0.027 0.000 0.532 159 Q N 2.083 121.892 119.800 0.015 0.000 2.124 159 Q HA -0.290 nan 4.340 nan 0.000 0.202 159 Q C 1.834 177.836 176.000 0.004 0.000 0.977 159 Q CA 2.952 58.762 55.803 0.010 0.000 0.850 159 Q CB -0.778 27.962 28.738 0.005 0.000 0.901 159 Q HN -0.178 8.205 8.270 0.013 -0.105 0.429 160 A N -0.043 122.776 122.820 -0.002 0.000 1.933 160 A HA -0.202 nan 4.320 nan 0.000 0.218 160 A C 2.312 179.887 177.584 -0.015 0.000 1.175 160 A CA 2.909 54.940 52.037 -0.011 0.000 0.628 160 A CB -1.094 17.899 19.000 -0.012 0.000 0.814 160 A HN 0.269 8.407 8.150 -0.001 0.012 0.444 161 L N -1.650 119.570 121.223 -0.005 0.000 2.093 161 L HA -0.353 nan 4.340 nan 0.000 0.208 161 L C 2.231 179.116 176.870 0.025 0.000 1.085 161 L CA 2.616 57.459 54.840 0.005 0.000 0.755 161 L CB -0.449 41.617 42.059 0.012 0.000 0.904 161 L HN -0.222 8.007 8.230 -0.001 0.000 0.435 162 Q N -0.043 119.778 119.800 0.035 0.000 2.084 162 Q HA -0.386 nan 4.340 nan 0.000 0.202 162 Q C 2.220 178.236 176.000 0.027 0.000 0.978 162 Q CA 3.509 59.342 55.803 0.050 0.000 0.844 162 Q CB -0.017 28.746 28.738 0.041 0.000 0.898 162 Q HN -0.081 8.126 8.270 0.029 0.080 0.426 163 A N -1.003 121.814 122.820 -0.005 0.000 1.930 163 A HA -0.284 nan 4.320 nan 0.000 0.217 163 A C 1.919 179.450 177.584 -0.089 0.000 1.175 163 A CA 3.069 55.089 52.037 -0.028 0.000 0.627 163 A CB -1.006 17.977 19.000 -0.028 0.000 0.815 163 A HN 0.073 8.221 8.150 -0.003 0.000 0.443 164 E N -0.756 119.367 120.200 -0.128 0.000 2.051 164 E HA -0.352 nan 4.350 nan 0.000 0.192 164 E C 2.057 178.355 176.600 -0.504 0.000 0.991 164 E CA 2.840 59.055 56.400 -0.308 0.000 0.799 164 E CB -0.048 29.532 29.700 -0.200 0.000 0.748 164 E HN -0.165 8.149 8.360 -0.076 0.000 0.449 165 A N -1.272 121.446 122.820 -0.169 0.000 1.902 165 A HA -0.259 nan 4.320 nan 0.000 0.217 165 A C 1.983 179.657 177.584 0.150 0.000 1.181 165 A CA 2.986 55.040 52.037 0.028 0.000 0.623 165 A CB -0.849 18.279 19.000 0.213 0.000 0.818 165 A HN 0.025 8.138 8.150 -0.063 0.000 0.443 166 A N -2.461 120.441 122.820 0.137 0.000 1.933 166 A HA -0.332 nan 4.320 nan 0.000 0.218 166 A C 2.011 179.671 177.584 0.126 0.000 1.175 166 A CA 2.977 55.131 52.037 0.195 0.000 0.628 166 A CB -0.813 18.235 19.000 0.080 0.000 0.814 166 A HN 0.174 8.363 8.150 0.064 0.000 0.444 167 S N -0.835 114.835 115.700 -0.050 0.000 2.399 167 S HA -0.322 nan 4.470 nan 0.000 0.231 167 S C 2.250 176.863 174.600 0.022 0.000 1.022 167 S CA 3.202 61.365 58.200 -0.061 0.000 0.983 167 S CB 0.072 63.176 63.200 -0.161 0.000 0.803 167 S HN -0.177 7.962 8.310 -0.138 0.088 0.480 168 Y N 1.492 121.819 120.300 0.046 0.000 2.200 168 Y HA -0.278 nan 4.550 nan 0.000 0.290 168 Y C 2.257 178.126 175.900 -0.051 0.000 1.137 168 Y CA 1.781 59.852 58.100 -0.047 0.000 1.163 168 Y CB -0.761 37.606 38.460 -0.154 0.000 0.988 168 Y HN -0.614 7.372 8.280 -0.316 0.105 0.518 169 F N -1.047 119.013 119.950 0.184 0.000 2.186 169 F HA -0.406 nan 4.527 nan 0.000 0.299 169 F C 1.958 177.812 175.800 0.088 0.000 1.090 169 F CA 4.417 62.489 58.000 0.120 0.000 1.307 169 F CB -0.490 38.564 39.000 0.091 0.000 1.019 169 F HN -0.485 7.988 8.300 0.288 0.000 0.489 170 D N -0.641 119.917 120.400 0.264 0.000 2.178 170 D HA -0.293 nan 4.640 nan 0.000 0.201 170 D C 2.376 178.751 176.300 0.124 0.000 0.980 170 D CA 3.599 57.692 54.000 0.156 0.000 0.842 170 D CB -0.634 40.230 40.800 0.106 0.000 0.948 170 D HN 0.138 8.600 8.370 0.276 0.074 0.472 171 K N 0.275 120.753 120.400 0.130 0.000 2.097 171 K HA -0.229 nan 4.320 nan 0.000 0.205 171 K C 2.599 179.246 176.600 0.078 0.000 1.050 171 K CA 3.044 59.391 56.287 0.099 0.000 0.938 171 K CB 0.082 32.654 32.500 0.119 0.000 0.718 171 K HN -0.334 7.892 8.250 0.157 0.118 0.442 172 V N -0.951 119.018 119.914 0.093 0.000 2.295 172 V HA -0.389 nan 4.120 nan 0.000 0.246 172 V C 1.862 178.008 176.094 0.085 0.000 1.049 172 V CA 4.314 66.658 62.300 0.073 0.000 1.024 172 V CB -0.709 31.175 31.823 0.102 0.000 0.648 172 V HN -0.394 7.783 8.190 0.120 0.084 0.447 173 G N -1.995 106.874 108.800 0.115 0.000 2.446 173 G HA2 -0.397 nan 3.960 nan 0.000 0.217 173 G HA3 -0.397 nan 3.960 nan 0.000 0.217 173 G C 1.158 176.102 174.900 0.073 0.000 1.168 173 G CA 2.415 47.575 45.100 0.100 0.000 0.771 173 G HN 0.163 8.541 8.290 0.146 0.000 0.551 174 S N -0.124 115.615 115.700 0.064 0.000 2.489 174 S HA -0.105 nan 4.470 nan 0.000 0.228 174 S C 1.543 176.165 174.600 0.037 0.000 0.995 174 S CA 2.487 60.716 58.200 0.047 0.000 0.934 174 S CB 0.162 63.388 63.200 0.043 0.000 0.771 174 S HN -0.160 8.193 8.310 0.072 0.000 0.522 175 S N 0.746 116.465 115.700 0.033 0.000 2.458 175 S HA -0.029 nan 4.470 nan 0.000 0.223 175 S C 0.942 175.549 174.600 0.011 0.000 1.019 175 S CA 2.411 60.618 58.200 0.012 0.000 0.937 175 S CB 0.982 64.178 63.200 -0.007 0.000 0.788 175 S HN -0.388 7.817 8.310 0.041 0.130 0.511 176 I N 0.754 121.345 120.570 0.034 0.000 2.400 176 I HA -0.162 nan 4.170 nan 0.000 0.248 176 I C -0.265 175.900 176.117 0.079 0.000 1.109 176 I CA 3.049 64.387 61.300 0.064 0.000 1.425 176 I CB 0.883 38.952 38.000 0.116 0.000 1.094 176 I HN -0.461 7.658 8.210 0.045 0.118 0.425 177 D N 0.000 120.440 120.400 0.067 0.000 6.856 177 D HA 0.000 nan 4.640 nan 0.000 0.175 177 D CA 0.000 54.034 54.000 0.057 0.000 0.868 177 D CB 0.000 40.834 40.800 0.057 0.000 0.688 177 D HN 0.000 8.407 8.370 0.062 0.000 0.683