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_L 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 L N -0.088 121.126 121.223 -0.015 0.000 2.313 2 L HA 0.833 nan 4.340 nan 0.000 0.268 2 L C -1.057 175.811 176.870 -0.005 0.000 1.010 2 L CA -0.939 53.894 54.840 -0.011 0.000 0.814 2 L CB 2.186 44.238 42.059 -0.011 0.000 1.304 2 L HN 0.236 8.457 8.230 -0.014 0.000 0.441 3 D N -2.985 117.417 120.400 0.004 0.000 2.687 3 D HA 0.434 nan 4.640 nan 0.000 0.264 3 D C 0.274 176.549 176.300 -0.042 0.000 1.091 3 D CA -1.608 52.401 54.000 0.014 0.000 1.123 3 D CB 2.086 42.920 40.800 0.057 0.000 1.407 3 D HN 0.350 8.724 8.370 0.008 0.000 0.591 4 A N -2.236 120.486 122.820 -0.163 0.000 1.948 4 A HA -0.303 nan 4.320 nan 0.000 0.220 4 A C 2.255 179.543 177.584 -0.493 0.000 1.177 4 A CA 3.089 54.868 52.037 -0.429 0.000 0.636 4 A CB -0.244 18.160 19.000 -0.993 0.000 0.815 4 A HN 0.460 8.533 8.150 -0.129 0.000 0.449 5 F N -2.791 116.979 119.950 -0.299 0.000 2.128 5 F HA -0.262 nan 4.527 nan 0.000 0.295 5 F C 2.008 177.735 175.800 -0.122 0.000 1.100 5 F CA 3.044 60.923 58.000 -0.201 0.000 1.260 5 F CB -0.165 38.719 39.000 -0.193 0.000 1.009 5 F HN -0.623 7.845 8.300 0.076 -0.122 0.476 6 S N -0.271 115.479 115.700 0.084 0.000 2.423 6 S HA -0.383 nan 4.470 nan 0.000 0.231 6 S C 2.075 176.669 174.600 -0.010 0.000 1.014 6 S CA 2.850 61.065 58.200 0.025 0.000 0.965 6 S CB -0.204 63.003 63.200 0.012 0.000 0.785 6 S HN 0.144 8.832 8.310 0.107 -0.313 0.495 7 R N 1.908 122.389 120.500 -0.032 0.000 2.081 7 R HA -0.243 nan 4.340 nan 0.000 0.235 7 R C 1.956 178.231 176.300 -0.043 0.000 1.131 7 R CA 3.041 59.118 56.100 -0.039 0.000 0.960 7 R CB -0.582 29.688 30.300 -0.050 0.000 0.856 7 R HN -0.159 8.063 8.270 -0.041 0.023 0.436 8 V N -1.298 118.579 119.914 -0.063 0.000 2.358 8 V HA -0.255 nan 4.120 nan 0.000 0.246 8 V C 2.008 178.086 176.094 -0.027 0.000 1.047 8 V CA 3.929 66.198 62.300 -0.053 0.000 1.035 8 V CB -0.563 31.212 31.823 -0.080 0.000 0.658 8 V HN -0.631 7.421 8.190 -0.089 0.084 0.452 9 V N -0.291 119.613 119.914 -0.016 0.000 2.343 9 V HA -0.391 nan 4.120 nan 0.000 0.247 9 V C 1.789 177.869 176.094 -0.025 0.000 1.051 9 V CA 4.282 66.572 62.300 -0.016 0.000 1.036 9 V CB -0.976 30.843 31.823 -0.008 0.000 0.654 9 V HN -0.335 7.772 8.190 -0.012 0.076 0.451 10 V N -3.866 116.035 119.914 -0.022 0.000 2.515 10 V HA -0.363 nan 4.120 nan 0.000 0.250 10 V C 1.564 177.645 176.094 -0.020 0.000 1.058 10 V CA 4.470 66.757 62.300 -0.022 0.000 1.064 10 V CB -1.422 30.389 31.823 -0.019 0.000 0.675 10 V HN 0.344 8.521 8.190 -0.020 0.000 0.461 11 T N 2.373 116.916 114.554 -0.019 0.000 2.821 11 T HA -0.275 nan 4.350 nan 0.000 0.267 11 T C 2.092 176.784 174.700 -0.013 0.000 1.046 11 T CA 4.712 66.803 62.100 -0.015 0.000 1.139 11 T CB -0.602 68.257 68.868 -0.015 0.000 0.871 11 T HN -0.383 7.845 8.240 -0.021 0.000 0.454 12 S N 1.870 117.561 115.700 -0.015 0.000 2.371 12 S HA -0.259 nan 4.470 nan 0.000 0.224 12 S C 1.695 176.281 174.600 -0.023 0.000 1.029 12 S CA 2.844 61.036 58.200 -0.012 0.000 0.978 12 S CB 0.106 63.299 63.200 -0.012 0.000 0.833 12 S HN -0.278 8.021 8.310 -0.018 0.000 0.466 13 D N 2.223 122.602 120.400 -0.035 0.000 2.149 13 D HA -0.264 nan 4.640 nan 0.000 0.198 13 D C 2.153 178.436 176.300 -0.028 0.000 0.990 13 D CA 3.061 57.036 54.000 -0.043 0.000 0.839 13 D CB 0.082 40.855 40.800 -0.044 0.000 0.948 13 D HN -0.059 8.291 8.370 -0.033 0.000 0.460 14 A N -1.253 121.555 122.820 -0.020 0.000 2.070 14 A HA -0.114 nan 4.320 nan 0.000 0.220 14 A C 1.106 178.685 177.584 -0.008 0.000 1.159 14 A CA 2.355 54.384 52.037 -0.013 0.000 0.656 14 A CB -0.302 18.692 19.000 -0.010 0.000 0.800 14 A HN -0.491 7.633 8.150 -0.019 0.014 0.453 15 K N -3.834 116.563 120.400 -0.006 0.000 2.455 15 K HA 0.115 nan 4.320 nan 0.000 0.206 15 K C -1.096 175.507 176.600 0.006 0.000 1.027 15 K CA -1.339 54.950 56.287 0.003 0.000 1.113 15 K CB 0.215 32.720 32.500 0.009 0.000 0.850 15 K HN -0.574 7.509 8.250 -0.009 0.162 0.503 16 A N -0.545 122.270 122.820 -0.008 0.000 2.596 16 A HA -0.321 nan 4.320 nan 0.000 0.300 16 A C -0.703 176.886 177.584 0.008 0.000 1.495 16 A CA 0.874 52.901 52.037 -0.016 0.000 0.769 16 A CB -1.766 17.233 19.000 -0.002 0.000 1.047 16 A HN -0.134 7.801 8.150 -0.015 0.206 0.436 17 A N -1.764 121.060 122.820 0.007 0.000 2.337 17 A HA 0.296 nan 4.320 nan 0.000 0.329 17 A C -1.406 176.207 177.584 0.048 0.000 1.146 17 A CA -0.725 51.355 52.037 0.072 0.000 0.800 17 A CB 1.883 20.921 19.000 0.064 0.000 1.220 17 A HN -0.553 7.487 8.150 -0.014 0.102 0.472 18 Y N 0.736 121.038 120.300 0.002 0.000 2.357 18 Y HA -0.144 nan 4.550 nan 0.000 0.340 18 Y C 0.178 176.082 175.900 0.005 0.000 1.260 18 Y CA 0.532 58.634 58.100 0.004 0.000 1.425 18 Y CB 0.902 39.364 38.460 0.004 0.000 1.326 18 Y HN -0.034 8.523 8.280 0.462 0.000 0.580 19 V N 1.900 121.897 119.914 0.138 0.000 2.432 19 V HA 0.100 nan 4.120 nan 0.000 0.275 19 V C -0.394 175.761 176.094 0.102 0.000 1.043 19 V CA -0.223 62.130 62.300 0.087 0.000 0.925 19 V CB -0.173 31.682 31.823 0.055 0.000 0.985 19 V HN 0.179 8.441 8.190 0.120 0.000 0.466 20 G N 5.426 114.270 108.800 0.074 0.000 2.441 20 G HA2 0.114 nan 3.960 nan 0.000 0.294 20 G HA3 0.114 nan 3.960 nan 0.000 0.294 20 G C -1.538 173.386 174.900 0.041 0.000 1.393 20 G CA 0.210 45.346 45.100 0.060 0.000 0.796 20 G HN -0.298 8.255 8.290 0.062 -0.226 0.494 21 G N 0.208 109.027 108.800 0.032 0.000 2.634 21 G HA2 -0.412 nan 3.960 nan 0.000 0.318 21 G HA3 -0.412 nan 3.960 nan 0.000 0.318 21 G C 1.130 176.043 174.900 0.022 0.000 1.207 21 G CA 1.340 46.454 45.100 0.024 0.000 0.987 21 G HN 0.164 8.474 8.290 0.033 0.000 0.547 22 S N 5.223 120.934 115.700 0.018 0.000 2.419 22 S HA -0.232 nan 4.470 nan 0.000 0.233 22 S C 1.686 176.292 174.600 0.010 0.000 1.016 22 S CA 2.678 60.886 58.200 0.013 0.000 0.974 22 S CB -0.419 62.787 63.200 0.010 0.000 0.786 22 S HN 0.218 8.538 8.310 0.017 0.000 0.492 23 D N 1.273 121.681 120.400 0.013 0.000 2.103 23 D HA -0.147 nan 4.640 nan 0.000 0.199 23 D C 1.865 178.167 176.300 0.004 0.000 0.978 23 D CA 2.814 56.817 54.000 0.005 0.000 0.829 23 D CB -0.195 40.613 40.800 0.013 0.000 0.981 23 D HN -0.446 7.901 8.370 0.019 0.035 0.464 24 L N -0.817 120.420 121.223 0.024 0.000 2.131 24 L HA -0.316 nan 4.340 nan 0.000 0.210 24 L C 1.913 178.803 176.870 0.033 0.000 1.092 24 L CA 2.301 57.163 54.840 0.038 0.000 0.759 24 L CB -0.355 41.735 42.059 0.052 0.000 0.903 24 L HN -0.715 7.533 8.230 0.029 0.000 0.435 25 Q N -0.453 119.362 119.800 0.025 0.000 2.029 25 Q HA -0.449 nan 4.340 nan 0.000 0.209 25 Q C 2.178 178.191 176.000 0.022 0.000 0.999 25 Q CA 3.739 59.556 55.803 0.025 0.000 0.857 25 Q CB -0.392 28.357 28.738 0.018 0.000 0.926 25 Q HN -0.308 7.862 8.270 0.022 0.113 0.415 26 S N -0.606 115.096 115.700 0.004 0.000 2.402 26 S HA -0.223 nan 4.470 nan 0.000 0.229 26 S C 2.404 177.000 174.600 -0.008 0.000 1.021 26 S CA 2.749 60.949 58.200 -0.001 0.000 0.974 26 S CB -0.437 62.751 63.200 -0.020 0.000 0.800 26 S HN -0.542 7.765 8.310 -0.004 0.000 0.484 27 L N 1.723 122.913 121.223 -0.055 0.000 2.141 27 L HA -0.276 nan 4.340 nan 0.000 0.209 27 L C 2.038 178.975 176.870 0.110 0.000 1.094 27 L CA 2.724 57.492 54.840 -0.121 0.000 0.763 27 L CB -0.433 41.534 42.059 -0.154 0.000 0.908 27 L HN -0.768 7.341 8.230 -0.046 0.093 0.437 28 K N -0.521 119.945 120.400 0.111 0.000 2.217 28 K HA -0.314 nan 4.320 nan 0.000 0.202 28 K C 2.713 179.388 176.600 0.125 0.000 1.051 28 K CA 3.478 59.845 56.287 0.133 0.000 0.952 28 K CB -0.335 32.219 32.500 0.090 0.000 0.736 28 K HN 0.246 8.435 8.250 0.071 0.103 0.453 29 S N 1.418 117.179 115.700 0.101 0.000 2.387 29 S HA -0.262 nan 4.470 nan 0.000 0.226 29 S C 1.599 176.261 174.600 0.103 0.000 1.026 29 S CA 3.201 61.448 58.200 0.078 0.000 0.972 29 S CB -0.056 63.175 63.200 0.053 0.000 0.814 29 S HN -0.547 7.706 8.310 0.082 0.106 0.477 30 F N 3.539 123.482 119.950 -0.012 0.000 2.095 30 F HA -0.347 nan 4.527 nan 0.000 0.298 30 F C 1.065 176.914 175.800 0.081 0.000 1.104 30 F CA 3.467 61.466 58.000 -0.002 0.000 1.232 30 F CB 0.257 39.184 39.000 -0.121 0.000 0.987 30 F HN -0.322 8.039 8.300 0.228 0.076 0.475 31 I N -3.632 117.185 120.570 0.412 0.000 2.226 31 I HA -0.453 nan 4.170 nan 0.000 0.245 31 I C 2.441 178.628 176.117 0.117 0.000 1.100 31 I CA 1.982 63.467 61.300 0.308 0.000 1.374 31 I CB -1.155 37.022 38.000 0.295 0.000 1.057 31 I HN -0.167 8.307 8.210 0.440 0.000 0.413 32 N N 0.418 119.171 118.700 0.087 0.000 2.166 32 N HA -0.296 nan 4.740 nan 0.000 0.186 32 N C 1.344 176.851 175.510 -0.005 0.000 1.019 32 N CA 3.074 56.148 53.050 0.039 0.000 0.856 32 N CB 0.331 38.841 38.487 0.039 0.000 0.993 32 N HN 0.019 8.285 8.380 0.119 0.186 0.426 33 D N -2.262 118.109 120.400 -0.048 0.000 2.388 33 D HA 0.254 nan 4.640 nan 0.000 0.221 33 D C 0.687 176.888 176.300 -0.166 0.000 1.133 33 D CA -0.115 53.827 54.000 -0.097 0.000 0.831 33 D CB -0.395 40.339 40.800 -0.110 0.000 0.962 33 D HN -0.069 8.174 8.370 -0.044 0.101 0.502 34 G N 0.464 109.179 108.800 -0.142 0.000 2.440 34 G HA2 -0.385 nan 3.960 nan 0.000 0.218 34 G HA3 -0.385 nan 3.960 nan 0.000 0.218 34 G C 0.724 175.561 174.900 -0.105 0.000 1.154 34 G CA 2.309 47.317 45.100 -0.152 0.000 0.767 34 G HN 0.014 8.066 8.290 -0.072 0.195 0.552 35 N N 0.401 119.061 118.700 -0.067 0.000 2.120 35 N HA -0.253 nan 4.740 nan 0.000 0.188 35 N C 2.006 177.468 175.510 -0.081 0.000 1.024 35 N CA 3.196 56.211 53.050 -0.058 0.000 0.852 35 N CB -0.503 37.965 38.487 -0.033 0.000 1.003 35 N HN 0.278 8.626 8.380 -0.052 0.000 0.424 36 K N 0.476 120.828 120.400 -0.080 0.000 2.057 36 K HA -0.342 nan 4.320 nan 0.000 0.207 36 K C 1.989 178.521 176.600 -0.114 0.000 1.049 36 K CA 3.594 59.833 56.287 -0.080 0.000 0.931 36 K CB -0.363 32.104 32.500 -0.055 0.000 0.714 36 K HN -0.204 8.002 8.250 -0.074 0.000 0.440 37 R N -0.241 120.177 120.500 -0.138 0.000 2.091 37 R HA -0.313 nan 4.340 nan 0.000 0.238 37 R C 2.315 178.546 176.300 -0.115 0.000 1.136 37 R CA 3.332 59.350 56.100 -0.137 0.000 0.959 37 R CB -0.210 29.956 30.300 -0.223 0.000 0.856 37 R HN -0.418 7.686 8.270 -0.159 0.071 0.437 38 L N -1.955 119.200 121.223 -0.114 0.000 2.083 38 L HA -0.409 nan 4.340 nan 0.000 0.209 38 L C 2.204 178.959 176.870 -0.193 0.000 1.083 38 L CA 3.011 57.786 54.840 -0.107 0.000 0.752 38 L CB -0.716 41.298 42.059 -0.074 0.000 0.899 38 L HN -0.072 8.090 8.230 -0.113 0.000 0.433 39 D N -0.473 119.763 120.400 -0.273 0.000 2.097 39 D HA -0.299 nan 4.640 nan 0.000 0.195 39 D C 2.238 178.025 176.300 -0.855 0.000 0.989 39 D CA 3.729 57.379 54.000 -0.584 0.000 0.827 39 D CB -0.387 40.112 40.800 -0.502 0.000 0.966 39 D HN -0.286 7.885 8.370 -0.203 0.077 0.456 40 A N -0.058 122.509 122.820 -0.422 0.000 1.883 40 A HA -0.282 nan 4.320 nan 0.000 0.217 40 A C 2.428 179.956 177.584 -0.094 0.000 1.186 40 A CA 3.318 55.253 52.037 -0.170 0.000 0.624 40 A CB -0.569 18.421 19.000 -0.017 0.000 0.822 40 A HN 0.032 8.013 8.150 -0.281 0.000 0.444 41 V N -0.717 119.138 119.914 -0.098 0.000 2.343 41 V HA -0.493 nan 4.120 nan 0.000 0.247 41 V C 1.765 177.825 176.094 -0.056 0.000 1.051 41 V CA 4.762 67.041 62.300 -0.035 0.000 1.036 41 V CB -0.957 30.856 31.823 -0.016 0.000 0.654 41 V HN 0.126 8.243 8.190 -0.121 0.000 0.451 42 N N -0.017 118.598 118.700 -0.141 0.000 2.149 42 N HA -0.313 nan 4.740 nan 0.000 0.188 42 N C 1.801 177.318 175.510 0.011 0.000 1.019 42 N CA 3.128 56.119 53.050 -0.098 0.000 0.857 42 N CB -0.055 38.340 38.487 -0.153 0.000 0.997 42 N HN 0.025 8.105 8.380 -0.210 0.174 0.426 43 Y N -1.494 118.800 120.300 -0.009 0.000 2.181 43 Y HA -0.298 nan 4.550 nan 0.000 0.288 43 Y C 2.752 178.583 175.900 -0.114 0.000 1.146 43 Y CA 1.539 59.618 58.100 -0.035 0.000 1.164 43 Y CB -0.594 37.906 38.460 0.066 0.000 0.982 43 Y HN 0.145 8.045 8.280 -0.303 0.198 0.515 44 I N -1.805 118.836 120.570 0.118 0.000 2.163 44 I HA -0.460 nan 4.170 nan 0.000 0.240 44 I C 2.435 178.534 176.117 -0.030 0.000 1.081 44 I CA 3.793 65.128 61.300 0.058 0.000 1.353 44 I CB 0.217 38.290 38.000 0.122 0.000 1.054 44 I HN -0.514 7.773 8.210 0.128 0.000 0.407 45 V N -3.347 116.555 119.914 -0.021 0.000 2.515 45 V HA -0.365 nan 4.120 nan 0.000 0.250 45 V C 1.965 178.022 176.094 -0.061 0.000 1.058 45 V CA 3.710 65.985 62.300 -0.041 0.000 1.064 45 V CB -1.129 30.677 31.823 -0.029 0.000 0.675 45 V HN 0.076 8.265 8.190 -0.002 0.000 0.461 46 S N 0.289 115.950 115.700 -0.066 0.000 2.481 46 S HA -0.204 nan 4.470 nan 0.000 0.231 46 S C 0.586 175.089 174.600 -0.162 0.000 0.996 46 S CA 2.657 60.809 58.200 -0.079 0.000 0.942 46 S CB -0.023 63.161 63.200 -0.028 0.000 0.768 46 S HN 0.157 8.425 8.310 -0.039 0.019 0.520 47 N N -0.225 118.311 118.700 -0.273 0.000 2.365 47 N HA 0.208 nan 4.740 nan 0.000 0.257 47 N C -0.880 174.499 175.510 -0.218 0.000 1.287 47 N CA -0.414 52.406 53.050 -0.383 0.000 0.882 47 N CB 0.784 38.635 38.487 -1.061 0.000 1.250 47 N HN -0.618 7.454 8.380 -0.251 0.157 0.507 48 A N 1.594 124.343 122.820 -0.118 0.000 1.883 48 A HA -0.344 nan 4.320 nan 0.000 0.217 48 A C 1.452 179.026 177.584 -0.018 0.000 1.186 48 A CA 3.801 55.809 52.037 -0.048 0.000 0.624 48 A CB -0.661 18.315 19.000 -0.040 0.000 0.822 48 A HN -0.545 7.473 8.150 -0.114 0.064 0.444 49 S N -1.636 114.051 115.700 -0.023 0.000 2.368 49 S HA -0.358 nan 4.470 nan 0.000 0.225 49 S C 1.457 176.066 174.600 0.015 0.000 1.030 49 S CA 3.818 62.017 58.200 -0.002 0.000 0.999 49 S CB -0.215 62.981 63.200 -0.006 0.000 0.844 49 S HN 0.222 8.509 8.310 -0.038 0.000 0.459 50 C N 3.034 122.341 119.300 0.012 0.000 2.432 50 C HA -0.163 nan 4.460 nan 0.000 0.277 50 C C 2.159 177.205 174.990 0.092 0.000 1.249 50 C CA 2.597 61.648 59.018 0.055 0.000 1.725 50 C CB -1.410 26.373 27.740 0.072 0.000 2.028 50 C HN 0.089 8.308 8.230 -0.018 0.000 0.477 51 I N 0.573 121.202 120.570 0.098 0.000 2.179 51 I HA -0.529 nan 4.170 nan 0.000 0.242 51 I C 1.990 178.155 176.117 0.081 0.000 1.088 51 I CA 4.293 65.671 61.300 0.130 0.000 1.357 51 I CB -0.107 37.978 38.000 0.141 0.000 1.051 51 I HN -0.061 8.177 8.210 0.047 0.000 0.409 52 V N -0.573 119.379 119.914 0.064 0.000 2.270 52 V HA -0.481 nan 4.120 nan 0.000 0.245 52 V C 1.845 177.966 176.094 0.044 0.000 1.043 52 V CA 4.806 67.139 62.300 0.056 0.000 1.014 52 V CB -0.867 30.985 31.823 0.048 0.000 0.645 52 V HN 0.077 8.300 8.190 0.055 0.000 0.447 53 S N -0.622 115.100 115.700 0.037 0.000 2.382 53 S HA -0.473 nan 4.470 nan 0.000 0.228 53 S C 1.961 176.579 174.600 0.030 0.000 1.027 53 S CA 3.701 61.919 58.200 0.030 0.000 0.991 53 S CB -0.281 62.934 63.200 0.026 0.000 0.823 53 S HN 0.123 8.455 8.310 0.037 0.000 0.469 54 D N 2.318 122.740 120.400 0.037 0.000 2.144 54 D HA -0.218 nan 4.640 nan 0.000 0.200 54 D C 1.700 178.012 176.300 0.021 0.000 0.978 54 D CA 3.100 57.118 54.000 0.030 0.000 0.833 54 D CB 0.131 40.956 40.800 0.042 0.000 0.961 54 D HN -0.427 7.971 8.370 0.047 0.000 0.470 55 A N -0.744 122.090 122.820 0.024 0.000 1.929 55 A HA -0.146 nan 4.320 nan 0.000 0.216 55 A C 2.266 179.861 177.584 0.018 0.000 1.176 55 A CA 3.117 55.163 52.037 0.015 0.000 0.628 55 A CB -0.332 18.679 19.000 0.019 0.000 0.816 55 A HN -0.410 7.761 8.150 0.035 0.000 0.444 56 V N -0.952 118.976 119.914 0.025 0.000 2.307 56 V HA -0.477 nan 4.120 nan 0.000 0.245 56 V C 2.060 178.163 176.094 0.015 0.000 1.045 56 V CA 4.560 66.873 62.300 0.022 0.000 1.024 56 V CB -0.856 30.982 31.823 0.025 0.000 0.651 56 V HN 0.425 8.633 8.190 0.030 0.000 0.449 57 S N -0.244 115.466 115.700 0.015 0.000 2.382 57 S HA -0.368 nan 4.470 nan 0.000 0.228 57 S C 2.207 176.812 174.600 0.008 0.000 1.027 57 S CA 3.882 62.089 58.200 0.012 0.000 0.991 57 S CB -0.418 62.789 63.200 0.013 0.000 0.823 57 S HN 0.362 8.576 8.310 0.018 0.107 0.469 58 G N 0.508 109.311 108.800 0.007 0.000 2.402 58 G HA2 -0.268 nan 3.960 nan 0.000 0.216 58 G HA3 -0.268 nan 3.960 nan 0.000 0.216 58 G C 0.722 175.623 174.900 0.001 0.000 1.162 58 G CA 1.736 46.836 45.100 0.001 0.000 0.777 58 G HN 0.057 8.157 8.290 0.009 0.196 0.539 59 M N 2.166 121.768 119.600 0.004 0.000 2.108 59 M HA -0.409 nan 4.480 nan 0.000 0.261 59 M C 1.946 178.247 176.300 0.003 0.000 1.066 59 M CA 3.450 58.752 55.300 0.004 0.000 1.107 59 M CB 0.038 32.642 32.600 0.007 0.000 1.356 59 M HN -0.320 7.974 8.290 0.007 0.000 0.406 60 I N -1.549 119.024 120.570 0.005 0.000 2.202 60 I HA -0.480 nan 4.170 nan 0.000 0.242 60 I C 2.339 178.459 176.117 0.005 0.000 1.091 60 I CA 3.627 64.932 61.300 0.007 0.000 1.368 60 I CB 0.012 38.019 38.000 0.012 0.000 1.058 60 I HN -0.339 7.868 8.210 0.007 0.008 0.410 61 C N -1.998 117.305 119.300 0.004 0.000 2.432 61 C HA -0.218 nan 4.460 nan 0.000 0.282 61 C C 1.254 176.244 174.990 -0.001 0.000 1.388 61 C CA 1.902 60.921 59.018 0.002 0.000 1.777 61 C CB -1.632 26.108 27.740 0.001 0.000 1.882 61 C HN 0.141 8.373 8.230 0.004 0.000 0.520 62 E N -0.112 120.087 120.200 -0.001 0.000 2.385 62 E HA -0.035 nan 4.350 nan 0.000 0.194 62 E C -0.365 176.233 176.600 -0.003 0.000 1.013 62 E CA 0.383 56.781 56.400 -0.003 0.000 0.866 62 E CB 0.550 30.248 29.700 -0.004 0.000 0.832 62 E HN -0.327 8.001 8.360 -0.000 0.032 0.500 63 N N -1.193 117.506 118.700 -0.002 0.000 2.725 63 N HA 0.413 nan 4.740 nan 0.000 0.248 63 N C -1.908 173.601 175.510 -0.002 0.000 1.402 63 N CA -3.074 49.974 53.050 -0.004 0.000 0.766 63 N CB 0.592 39.077 38.487 -0.004 0.000 1.223 63 N HN -0.634 7.587 8.380 -0.001 0.159 0.515 64 P HA -0.100 nan 4.420 nan 0.000 0.221 64 P C 1.061 178.358 177.300 -0.005 0.000 1.145 64 P CA 2.098 65.198 63.100 -0.001 0.000 0.795 64 P CB 0.003 31.702 31.700 -0.003 0.000 0.775 65 G N -3.106 105.687 108.800 -0.012 0.000 2.498 65 G HA2 -0.159 nan 3.960 nan 0.000 0.219 65 G HA3 -0.159 nan 3.960 nan 0.000 0.219 65 G C 1.686 176.575 174.900 -0.018 0.000 1.119 65 G CA 1.480 46.566 45.100 -0.023 0.000 0.766 65 G HN 0.385 8.622 8.290 -0.011 0.047 0.552 66 L N 1.893 123.114 121.223 -0.003 0.000 2.275 66 L HA -0.259 nan 4.340 nan 0.000 0.215 66 L C 0.717 177.612 176.870 0.041 0.000 1.119 66 L CA 2.366 57.212 54.840 0.010 0.000 0.790 66 L CB 0.189 42.252 42.059 0.007 0.000 0.919 66 L HN -0.284 7.793 8.230 -0.002 0.151 0.443 67 I N -9.587 111.009 120.570 0.043 0.000 4.018 67 I HA 0.231 nan 4.170 nan 0.000 0.337 67 I C -0.612 175.551 176.117 0.076 0.000 1.327 67 I CA -1.450 59.912 61.300 0.102 0.000 1.100 67 I CB -0.031 38.023 38.000 0.089 0.000 1.025 67 I HN -0.488 7.589 8.210 0.022 0.146 0.396 68 A N 1.773 124.564 122.820 -0.049 0.000 2.287 68 A HA 0.385 nan 4.320 nan 0.000 0.273 68 A C -2.488 174.810 177.584 -0.477 0.000 1.091 68 A CA -2.332 49.597 52.037 -0.179 0.000 0.817 68 A CB -0.710 18.213 19.000 -0.128 0.000 1.069 68 A HN -0.665 7.287 8.150 -0.034 0.177 0.492 69 P HA -0.142 nan 4.420 nan 0.000 0.262 69 P C -0.434 176.559 177.300 -0.512 0.000 1.182 69 P CA 2.129 64.577 63.100 -1.086 0.000 0.761 69 P CB 0.054 31.412 31.700 -0.570 0.000 0.795 70 G N 2.225 110.812 108.800 -0.355 0.000 2.241 70 G HA2 -0.232 nan 3.960 nan 0.000 0.244 70 G HA3 -0.232 nan 3.960 nan 0.000 0.244 70 G C -0.156 174.722 174.900 -0.038 0.000 0.998 70 G CA -0.438 44.603 45.100 -0.099 0.000 0.621 70 G HN 0.310 8.359 8.290 -0.401 0.000 0.519 74 Y N 4.235 124.526 120.300 -0.015 0.000 2.377 74 Y HA -0.053 nan 4.550 nan 0.000 0.330 74 Y C -1.160 174.736 175.900 -0.008 0.000 1.108 74 Y CA 1.143 59.237 58.100 -0.010 0.000 1.308 74 Y CB 0.966 39.420 38.460 -0.010 0.000 1.216 74 Y HN -0.397 7.908 8.280 0.221 0.108 0.518 75 T N 3.243 117.470 114.554 -0.544 0.000 0.541 75 T HA -0.323 nan 4.350 nan 0.000 0.774 75 T C 0.073 174.657 174.700 -0.194 0.000 0.992 75 T CA -0.562 61.266 62.100 -0.452 0.000 4.077 75 T CB -0.504 68.131 68.868 -0.387 0.000 2.303 75 T HN 0.053 7.984 8.240 -0.516 0.000 0.398 76 N N 2.809 121.421 118.700 -0.146 0.000 2.223 76 N HA -0.189 nan 4.740 nan 0.000 0.185 76 N C 1.857 177.332 175.510 -0.057 0.000 1.016 76 N CA 2.504 55.506 53.050 -0.079 0.000 0.863 76 N CB -0.275 38.175 38.487 -0.063 0.000 0.983 76 N HN 0.387 8.666 8.380 -0.168 0.000 0.429 77 R N 0.150 120.611 120.500 -0.064 0.000 2.083 77 R HA -0.342 nan 4.340 nan 0.000 0.237 77 R C 2.230 178.513 176.300 -0.027 0.000 1.137 77 R CA 3.481 59.557 56.100 -0.039 0.000 0.951 77 R CB -0.179 30.097 30.300 -0.040 0.000 0.851 77 R HN 0.296 8.493 8.270 -0.088 0.020 0.434 78 R N -1.720 118.758 120.500 -0.035 0.000 2.075 78 R HA -0.280 nan 4.340 nan 0.000 0.232 78 R C 2.504 178.796 176.300 -0.012 0.000 1.126 78 R CA 3.164 59.254 56.100 -0.017 0.000 0.963 78 R CB -0.176 30.120 30.300 -0.006 0.000 0.858 78 R HN -0.744 7.490 8.270 -0.059 0.000 0.435 79 M N 0.104 119.694 119.600 -0.017 0.000 2.108 79 M HA -0.330 nan 4.480 nan 0.000 0.261 79 M C 1.471 177.770 176.300 -0.002 0.000 1.066 79 M CA 2.286 57.582 55.300 -0.007 0.000 1.107 79 M CB -0.601 31.993 32.600 -0.010 0.000 1.356 79 M HN -0.219 8.052 8.290 -0.032 0.000 0.406 80 A N -1.652 121.164 122.820 -0.006 0.000 1.902 80 A HA -0.326 nan 4.320 nan 0.000 0.217 80 A C 1.813 179.405 177.584 0.012 0.000 1.181 80 A CA 3.120 55.158 52.037 0.002 0.000 0.623 80 A CB -1.120 17.879 19.000 -0.003 0.000 0.818 80 A HN 0.475 8.500 8.150 -0.015 0.116 0.443 81 A N -2.110 120.717 122.820 0.012 0.000 1.933 81 A HA -0.319 nan 4.320 nan 0.000 0.218 81 A C 1.590 179.193 177.584 0.032 0.000 1.175 81 A CA 3.102 55.154 52.037 0.025 0.000 0.628 81 A CB -0.749 18.264 19.000 0.021 0.000 0.814 81 A HN -0.123 7.958 8.150 0.003 0.071 0.444 82 C N -0.873 118.436 119.300 0.015 0.000 2.453 82 C HA -0.265 nan 4.460 nan 0.000 0.277 82 C C 1.878 176.888 174.990 0.034 0.000 1.262 82 C CA 3.555 62.581 59.018 0.014 0.000 1.718 82 C CB -1.604 26.133 27.740 -0.005 0.000 2.031 82 C HN 0.084 8.241 8.230 0.006 0.077 0.480 83 L N -0.156 121.084 121.223 0.028 0.000 2.042 83 L HA -0.512 nan 4.340 nan 0.000 0.210 83 L C 2.125 179.020 176.870 0.041 0.000 1.076 83 L CA 3.396 58.255 54.840 0.032 0.000 0.749 83 L CB -0.585 41.487 42.059 0.022 0.000 0.893 83 L HN 0.343 8.585 8.230 0.019 0.000 0.432 84 R N -0.850 119.675 120.500 0.042 0.000 2.081 84 R HA -0.431 nan 4.340 nan 0.000 0.235 84 R C 2.114 178.457 176.300 0.071 0.000 1.131 84 R CA 3.787 59.916 56.100 0.048 0.000 0.960 84 R CB -0.324 30.004 30.300 0.045 0.000 0.856 84 R HN 0.005 8.291 8.270 0.036 0.006 0.436 85 D N -1.349 119.105 120.400 0.091 0.000 2.144 85 D HA -0.196 nan 4.640 nan 0.000 0.199 85 D C 2.417 178.793 176.300 0.126 0.000 0.984 85 D CA 3.333 57.413 54.000 0.133 0.000 0.834 85 D CB -0.579 40.334 40.800 0.190 0.000 0.955 85 D HN -0.127 8.291 8.370 0.080 0.000 0.465 86 G N -0.724 108.138 108.800 0.102 0.000 2.418 86 G HA2 -0.344 nan 3.960 nan 0.000 0.217 86 G HA3 -0.344 nan 3.960 nan 0.000 0.217 86 G C 0.801 175.756 174.900 0.092 0.000 1.158 86 G CA 2.037 47.198 45.100 0.102 0.000 0.771 86 G HN 0.125 8.387 8.290 0.086 0.079 0.545 87 E N 2.131 122.369 120.200 0.064 0.000 2.106 87 E HA -0.267 nan 4.350 nan 0.000 0.192 87 E C 2.370 178.979 176.600 0.016 0.000 0.984 87 E CA 2.550 58.970 56.400 0.034 0.000 0.806 87 E CB -0.010 29.701 29.700 0.018 0.000 0.750 87 E HN -0.433 7.887 8.360 0.061 0.077 0.458 88 I N 0.007 120.609 120.570 0.053 0.000 2.226 88 I HA -0.479 nan 4.170 nan 0.000 0.245 88 I C 1.997 178.194 176.117 0.134 0.000 1.100 88 I CA 4.174 65.523 61.300 0.083 0.000 1.374 88 I CB 0.054 38.147 38.000 0.155 0.000 1.057 88 I HN -0.050 8.202 8.210 0.071 0.000 0.413 89 I N -0.393 120.258 120.570 0.136 0.000 2.179 89 I HA -0.529 nan 4.170 nan 0.000 0.242 89 I C 1.902 178.064 176.117 0.074 0.000 1.088 89 I CA 4.325 65.707 61.300 0.137 0.000 1.357 89 I CB -0.152 37.938 38.000 0.150 0.000 1.051 89 I HN -0.115 8.172 8.210 0.128 0.000 0.409 90 L N -0.750 120.520 121.223 0.078 0.000 2.083 90 L HA -0.383 nan 4.340 nan 0.000 0.209 90 L C 1.427 178.224 176.870 -0.123 0.000 1.083 90 L CA 3.409 58.284 54.840 0.058 0.000 0.752 90 L CB -0.414 41.716 42.059 0.117 0.000 0.899 90 L HN -0.145 8.145 8.230 0.100 0.000 0.433 91 R N -0.850 119.515 120.500 -0.225 0.000 2.083 91 R HA -0.446 nan 4.340 nan 0.000 0.237 91 R C 2.309 178.055 176.300 -0.924 0.000 1.137 91 R CA 3.853 59.613 56.100 -0.566 0.000 0.951 91 R CB -0.265 29.682 30.300 -0.588 0.000 0.851 91 R HN -0.126 7.978 8.270 -0.135 0.085 0.434 92 Y N -2.165 117.853 120.300 -0.471 0.000 2.293 92 Y HA -0.298 nan 4.550 nan 0.000 0.291 92 Y C 2.544 178.281 175.900 -0.272 0.000 1.137 92 Y CA 3.948 61.855 58.100 -0.322 0.000 1.202 92 Y CB -0.173 38.215 38.460 -0.120 0.000 0.990 92 Y HN -0.195 7.946 8.280 -0.231 0.000 0.537 93 V N -0.184 119.625 119.914 -0.174 0.000 2.427 93 V HA -0.521 nan 4.120 nan 0.000 0.248 93 V C 1.667 177.630 176.094 -0.219 0.000 1.051 93 V CA 4.292 66.418 62.300 -0.291 0.000 1.048 93 V CB -1.175 30.292 31.823 -0.593 0.000 0.666 93 V HN 0.179 8.198 8.190 -0.152 0.080 0.456 94 S N 0.986 116.565 115.700 -0.201 0.000 2.402 94 S HA -0.349 nan 4.470 nan 0.000 0.229 94 S C 2.158 176.748 174.600 -0.016 0.000 1.021 94 S CA 3.548 61.684 58.200 -0.106 0.000 0.974 94 S CB 0.055 63.175 63.200 -0.132 0.000 0.800 94 S HN 0.126 8.194 8.310 -0.262 0.084 0.484 95 Y N 2.410 122.641 120.300 -0.114 0.000 2.163 95 Y HA -0.335 nan 4.550 nan 0.000 0.288 95 Y C 2.133 177.959 175.900 -0.123 0.000 1.136 95 Y CA 1.068 59.107 58.100 -0.102 0.000 1.147 95 Y CB -1.183 37.215 38.460 -0.103 0.000 0.987 95 Y HN -0.264 7.754 8.280 -0.308 0.077 0.509 96 A N -0.661 122.111 122.820 -0.081 0.000 1.908 96 A HA -0.337 nan 4.320 nan 0.000 0.218 96 A C 2.038 179.443 177.584 -0.297 0.000 1.181 96 A CA 2.983 54.775 52.037 -0.409 0.000 0.627 96 A CB -0.819 17.567 19.000 -1.024 0.000 0.818 96 A HN 0.062 8.164 8.150 -0.079 0.000 0.445 97 L N -1.704 119.466 121.223 -0.088 0.000 2.083 97 L HA -0.230 nan 4.340 nan 0.000 0.209 97 L C 1.708 178.673 176.870 0.158 0.000 1.083 97 L CA 2.743 57.703 54.840 0.200 0.000 0.752 97 L CB -0.185 41.987 42.059 0.189 0.000 0.899 97 L HN -0.044 8.107 8.230 -0.132 0.000 0.433 98 L N -0.584 120.708 121.223 0.114 0.000 2.093 98 L HA -0.257 nan 4.340 nan 0.000 0.208 98 L C 1.387 178.378 176.870 0.201 0.000 1.085 98 L CA 2.444 57.362 54.840 0.131 0.000 0.755 98 L CB -0.462 41.663 42.059 0.112 0.000 0.904 98 L HN -0.151 8.047 8.230 0.088 0.085 0.435 99 A N -4.118 118.801 122.820 0.165 0.000 2.132 99 A HA 0.102 nan 4.320 nan 0.000 0.213 99 A C 0.241 177.973 177.584 0.247 0.000 1.154 99 A CA 0.519 52.660 52.037 0.172 0.000 0.753 99 A CB 1.181 20.219 19.000 0.063 0.000 0.826 99 A HN 0.116 8.226 8.150 0.107 0.105 0.469 100 G N -3.094 105.897 108.800 0.318 0.000 2.176 100 G HA2 -0.422 nan 3.960 nan 0.000 0.252 100 G HA3 -0.422 nan 3.960 nan 0.000 0.252 100 G C -1.498 173.555 174.900 0.254 0.000 1.024 100 G CA 0.420 45.774 45.100 0.423 0.000 0.755 100 G HN -0.186 8.122 8.290 0.260 0.137 0.507 101 D N -2.233 118.260 120.400 0.155 0.000 2.769 101 D HA 0.233 nan 4.640 nan 0.000 0.219 101 D C -0.757 175.507 176.300 -0.061 0.000 1.245 101 D CA -0.641 53.416 54.000 0.094 0.000 0.801 101 D CB 2.529 43.348 40.800 0.032 0.000 1.598 101 D HN -0.695 7.704 8.370 0.079 0.018 0.485 102 S N 3.556 119.256 115.700 -0.000 0.000 2.603 102 S HA -0.018 nan 4.470 nan 0.000 0.220 102 S C 1.593 176.156 174.600 -0.062 0.000 0.967 102 S CA 1.216 59.350 58.200 -0.110 0.000 0.920 102 S CB -0.088 63.163 63.200 0.085 0.000 0.773 102 S HN 0.224 8.611 8.310 0.128 0.000 0.529 103 S N 3.274 118.955 115.700 -0.031 0.000 2.378 103 S HA -0.403 nan 4.470 nan 0.000 0.229 103 S C 1.212 175.798 174.600 -0.024 0.000 1.052 103 S CA 3.628 61.815 58.200 -0.022 0.000 1.084 103 S CB -0.294 62.898 63.200 -0.015 0.000 0.950 103 S HN -0.228 8.262 8.310 -0.019 -0.192 0.440 104 V N 1.023 120.933 119.914 -0.007 0.000 2.332 104 V HA -0.265 nan 4.120 nan 0.000 0.248 104 V C 1.617 177.737 176.094 0.044 0.000 1.055 104 V CA 3.398 65.731 62.300 0.054 0.000 1.038 104 V CB -0.726 31.173 31.823 0.127 0.000 0.651 104 V HN 0.093 8.273 8.190 -0.018 0.000 0.450 105 L N -0.469 120.759 121.223 0.007 0.000 1.994 105 L HA -0.338 nan 4.340 nan 0.000 0.208 105 L C 1.437 178.224 176.870 -0.139 0.000 1.071 105 L CA 2.988 57.789 54.840 -0.065 0.000 0.745 105 L CB -0.696 41.310 42.059 -0.087 0.000 0.892 105 L HN -0.751 7.465 8.230 -0.024 0.000 0.431 106 D N -0.685 119.663 120.400 -0.087 0.000 2.084 106 D HA -0.376 nan 4.640 nan 0.000 0.194 106 D C 2.468 178.708 176.300 -0.100 0.000 0.990 106 D CA 3.895 57.848 54.000 -0.078 0.000 0.826 106 D CB -0.677 40.099 40.800 -0.041 0.000 0.971 106 D HN 0.135 8.466 8.370 -0.065 0.000 0.453 107 D N -1.166 119.181 120.400 -0.089 0.000 2.091 107 D HA -0.109 nan 4.640 nan 0.000 0.199 107 D C 2.252 178.476 176.300 -0.126 0.000 0.980 107 D CA 2.625 56.574 54.000 -0.085 0.000 0.831 107 D CB 0.070 40.840 40.800 -0.051 0.000 0.987 107 D HN -0.143 8.185 8.370 -0.070 0.000 0.460 108 R N -3.966 116.425 120.500 -0.181 0.000 2.300 108 R HA 0.114 nan 4.340 nan 0.000 0.199 108 R C -0.336 175.630 176.300 -0.557 0.000 0.920 108 R CA 0.797 56.738 56.100 -0.264 0.000 1.046 108 R CB 0.694 30.928 30.300 -0.109 0.000 0.984 108 R HN 0.073 8.247 8.270 -0.160 0.000 0.493 109 C N -3.118 115.827 119.300 -0.593 0.000 2.646 109 C HA 0.102 nan 4.460 nan 0.000 0.428 109 C C 0.608 175.412 174.990 -0.310 0.000 1.492 109 C CA 0.369 59.028 59.018 -0.599 0.000 2.538 109 C CB 1.490 28.742 27.740 -0.814 0.000 2.609 109 C HN -0.479 7.451 8.230 -0.429 0.042 0.594 110 L N -0.274 120.808 121.223 -0.235 0.000 2.217 110 L HA -0.098 nan 4.340 nan 0.000 0.211 110 L C 0.483 177.270 176.870 -0.139 0.000 1.107 110 L CA 1.834 56.580 54.840 -0.157 0.000 0.783 110 L CB -0.120 41.878 42.059 -0.102 0.000 0.919 110 L HN 0.465 8.440 8.230 -0.244 0.109 0.442 111 N N 0.351 118.968 118.700 -0.138 0.000 2.360 111 N HA -0.257 nan 4.740 nan 0.000 0.292 111 N C 0.470 175.916 175.510 -0.107 0.000 1.330 111 N CA 1.240 54.226 53.050 -0.106 0.000 1.009 111 N CB -1.027 37.398 38.487 -0.102 0.000 1.419 111 N HN -0.498 7.752 8.380 -0.162 0.033 0.487 112 G N 4.119 112.862 108.800 -0.095 0.000 2.136 112 G HA2 -0.519 nan 3.960 nan 0.000 0.242 112 G HA3 -0.519 nan 3.960 nan 0.000 0.242 112 G C -0.045 174.773 174.900 -0.136 0.000 0.989 112 G CA 0.058 45.103 45.100 -0.092 0.000 0.682 112 G HN 0.218 8.456 8.290 -0.086 0.000 0.522 113 L N 1.209 122.317 121.223 -0.191 0.000 2.005 113 L HA -0.226 nan 4.340 nan 0.000 0.207 113 L C 0.383 177.034 176.870 -0.365 0.000 1.072 113 L CA 3.262 57.897 54.840 -0.342 0.000 0.744 113 L CB -0.116 41.713 42.059 -0.384 0.000 0.895 113 L HN -0.099 7.891 8.230 -0.167 0.140 0.433 114 K N -0.489 119.793 120.400 -0.196 0.000 2.074 114 K HA -0.499 nan 4.320 nan 0.000 0.209 114 K C 1.724 178.316 176.600 -0.013 0.000 1.048 114 K CA 3.843 60.088 56.287 -0.069 0.000 0.926 114 K CB -0.637 31.853 32.500 -0.017 0.000 0.713 114 K HN 0.284 8.439 8.250 -0.158 0.000 0.444 115 E N -2.719 117.459 120.200 -0.036 0.000 2.085 115 E HA -0.315 nan 4.350 nan 0.000 0.194 115 E C 2.749 179.359 176.600 0.017 0.000 0.994 115 E CA 3.348 59.745 56.400 -0.005 0.000 0.801 115 E CB -0.945 28.744 29.700 -0.018 0.000 0.743 115 E HN 0.162 8.475 8.360 -0.063 0.009 0.453 116 T N 3.810 118.354 114.554 -0.015 0.000 2.746 116 T HA -0.198 nan 4.350 nan 0.000 0.267 116 T C 2.192 177.000 174.700 0.181 0.000 1.039 116 T CA 4.831 66.953 62.100 0.035 0.000 1.142 116 T CB -0.485 68.364 68.868 -0.031 0.000 0.866 116 T HN -0.581 7.530 8.240 -0.078 0.082 0.444 117 Y N 1.016 121.321 120.300 0.009 0.000 2.181 117 Y HA -0.280 nan 4.550 nan 0.000 0.288 117 Y C 2.155 178.062 175.900 0.012 0.000 1.146 117 Y CA 0.726 58.833 58.100 0.012 0.000 1.164 117 Y CB -1.067 37.402 38.460 0.014 0.000 0.982 117 Y HN -0.068 8.246 8.280 0.057 0.000 0.515 118 I N -1.449 119.228 120.570 0.178 0.000 2.226 118 I HA -0.538 nan 4.170 nan 0.000 0.245 118 I C 1.861 178.021 176.117 0.073 0.000 1.100 118 I CA 3.551 64.910 61.300 0.098 0.000 1.374 118 I CB -0.273 37.768 38.000 0.069 0.000 1.057 118 I HN 0.079 8.392 8.210 0.171 0.000 0.413 119 A N -0.877 121.987 122.820 0.074 0.000 1.930 119 A HA -0.156 nan 4.320 nan 0.000 0.217 119 A C 1.315 178.933 177.584 0.057 0.000 1.175 119 A CA 2.605 54.675 52.037 0.055 0.000 0.627 119 A CB 0.002 19.030 19.000 0.048 0.000 0.815 119 A HN -0.298 7.902 8.150 0.083 0.000 0.443 120 L N -5.513 115.758 121.223 0.080 0.000 2.492 120 L HA -0.045 nan 4.340 nan 0.000 0.223 120 L C 0.484 177.374 176.870 0.033 0.000 1.132 120 L CA 0.095 54.972 54.840 0.062 0.000 0.850 120 L CB 0.417 42.529 42.059 0.088 0.000 0.966 120 L HN -0.275 7.937 8.230 0.114 0.086 0.454 121 G N -2.916 105.904 108.800 0.033 0.000 2.143 121 G HA2 -0.309 nan 3.960 nan 0.000 0.248 121 G HA3 -0.309 nan 3.960 nan 0.000 0.248 121 G C -0.104 174.780 174.900 -0.028 0.000 0.991 121 G CA -0.029 45.077 45.100 0.010 0.000 0.689 121 G HN -0.565 7.598 8.290 0.055 0.160 0.522 122 V N 2.660 122.535 119.914 -0.066 0.000 2.479 122 V HA 0.084 nan 4.120 nan 0.000 0.281 122 V C -1.219 174.771 176.094 -0.173 0.000 1.031 122 V CA -2.417 59.751 62.300 -0.221 0.000 1.038 122 V CB 0.234 31.696 31.823 -0.601 0.000 0.981 122 V HN -0.285 7.857 8.190 -0.013 0.040 0.478 123 P HA 0.074 nan 4.420 nan 0.000 0.264 123 P C 0.747 178.013 177.300 -0.057 0.000 1.229 123 P CA 0.133 63.192 63.100 -0.068 0.000 0.780 123 P CB 0.188 31.858 31.700 -0.050 0.000 0.808 124 T N 0.675 115.239 114.554 0.016 0.000 2.746 124 T HA -0.267 nan 4.350 nan 0.000 0.267 124 T C 1.261 175.998 174.700 0.062 0.000 1.039 124 T CA 3.588 65.739 62.100 0.085 0.000 1.142 124 T CB -0.573 68.366 68.868 0.117 0.000 0.866 124 T HN 0.404 8.660 8.240 0.027 0.000 0.444 125 A N 1.250 124.091 122.820 0.035 0.000 1.930 125 A HA -0.159 nan 4.320 nan 0.000 0.217 125 A C 2.294 179.892 177.584 0.022 0.000 1.175 125 A CA 3.067 55.122 52.037 0.030 0.000 0.627 125 A CB -0.867 18.144 19.000 0.020 0.000 0.815 125 A HN 0.370 8.537 8.150 0.028 0.000 0.443 126 S N -1.021 114.683 115.700 0.007 0.000 2.387 126 S HA -0.275 nan 4.470 nan 0.000 0.226 126 S C 2.429 177.035 174.600 0.010 0.000 1.026 126 S CA 3.134 61.333 58.200 -0.001 0.000 0.972 126 S CB -0.185 63.004 63.200 -0.020 0.000 0.814 126 S HN -0.028 8.281 8.310 -0.002 0.000 0.477 127 S N 3.211 118.920 115.700 0.015 0.000 2.368 127 S HA -0.338 nan 4.470 nan 0.000 0.225 127 S C 2.111 176.765 174.600 0.091 0.000 1.030 127 S CA 3.577 61.813 58.200 0.060 0.000 0.999 127 S CB -0.135 63.136 63.200 0.119 0.000 0.844 127 S HN -0.353 7.879 8.310 0.001 0.079 0.459 128 S N 2.377 118.128 115.700 0.085 0.000 2.370 128 S HA -0.334 nan 4.470 nan 0.000 0.226 128 S C 1.874 176.510 174.600 0.059 0.000 1.033 128 S CA 3.942 62.190 58.200 0.081 0.000 1.011 128 S CB -0.099 63.141 63.200 0.066 0.000 0.852 128 S HN 0.087 8.444 8.310 0.079 0.000 0.457 129 R N 1.549 122.073 120.500 0.040 0.000 2.081 129 R HA -0.250 nan 4.340 nan 0.000 0.235 129 R C 1.785 178.097 176.300 0.020 0.000 1.131 129 R CA 2.429 58.542 56.100 0.022 0.000 0.960 129 R CB -0.800 29.508 30.300 0.013 0.000 0.856 129 R HN -0.599 7.610 8.270 0.038 0.084 0.436 130 A N -1.169 121.671 122.820 0.033 0.000 1.902 130 A HA -0.197 nan 4.320 nan 0.000 0.217 130 A C 2.427 180.037 177.584 0.042 0.000 1.181 130 A CA 3.130 55.188 52.037 0.035 0.000 0.623 130 A CB -0.769 18.260 19.000 0.047 0.000 0.818 130 A HN -0.329 7.766 8.150 0.037 0.077 0.443 131 V N -1.035 118.924 119.914 0.076 0.000 2.358 131 V HA -0.480 nan 4.120 nan 0.000 0.246 131 V C 1.985 178.087 176.094 0.014 0.000 1.047 131 V CA 4.407 66.777 62.300 0.115 0.000 1.035 131 V CB -1.031 30.901 31.823 0.181 0.000 0.658 131 V HN 0.110 8.345 8.190 0.084 0.005 0.452 132 S N 0.445 116.149 115.700 0.005 0.000 2.423 132 S HA -0.339 nan 4.470 nan 0.000 0.231 132 S C 2.301 176.837 174.600 -0.106 0.000 1.014 132 S CA 3.589 61.761 58.200 -0.046 0.000 0.965 132 S CB -0.330 62.864 63.200 -0.009 0.000 0.785 132 S HN 0.070 8.220 8.310 0.030 0.178 0.495 133 I N 3.145 123.668 120.570 -0.078 0.000 2.353 133 I HA -0.425 nan 4.170 nan 0.000 0.248 133 I C 1.634 177.665 176.117 -0.143 0.000 1.119 133 I CA 3.552 64.800 61.300 -0.086 0.000 1.417 133 I CB -0.179 37.795 38.000 -0.042 0.000 1.078 133 I HN -0.014 8.079 8.210 -0.041 0.092 0.421 134 M N -0.813 118.681 119.600 -0.177 0.000 2.159 134 M HA -0.489 nan 4.480 nan 0.000 0.263 134 M C 1.794 177.700 176.300 -0.656 0.000 1.063 134 M CA 4.359 59.505 55.300 -0.257 0.000 1.110 134 M CB -0.359 32.171 32.600 -0.116 0.000 1.374 134 M HN -0.284 7.859 8.290 -0.118 0.076 0.411 135 K N 0.019 119.860 120.400 -0.933 0.000 2.009 135 K HA -0.403 nan 4.320 nan 0.000 0.210 135 K C 1.727 178.066 176.600 -0.436 0.000 1.049 135 K CA 3.684 59.328 56.287 -1.072 0.000 0.929 135 K CB -0.100 32.088 32.500 -0.519 0.000 0.714 135 K HN 0.099 7.882 8.250 -0.648 0.079 0.440 136 A N -2.946 119.714 122.820 -0.267 0.000 1.873 136 A HA -0.360 nan 4.320 nan 0.000 0.218 136 A C 2.075 179.568 177.584 -0.152 0.000 1.193 136 A CA 3.411 55.352 52.037 -0.160 0.000 0.629 136 A CB -0.982 17.945 19.000 -0.122 0.000 0.826 136 A HN -0.212 7.713 8.150 -0.262 0.067 0.447 137 T N -3.184 111.284 114.554 -0.143 0.000 2.737 137 T HA -0.305 nan 4.350 nan 0.000 0.265 137 T C 1.872 176.587 174.700 0.026 0.000 1.038 137 T CA 3.547 65.584 62.100 -0.106 0.000 1.144 137 T CB -0.372 68.512 68.868 0.028 0.000 0.866 137 T HN -0.201 7.944 8.240 -0.158 0.000 0.434 138 A N 1.231 124.104 122.820 0.088 0.000 1.902 138 A HA -0.280 nan 4.320 nan 0.000 0.217 138 A C 1.887 179.598 177.584 0.212 0.000 1.181 138 A CA 3.146 55.342 52.037 0.264 0.000 0.623 138 A CB -0.475 18.702 19.000 0.294 0.000 0.818 138 A HN 0.379 8.377 8.150 -0.075 0.107 0.443 139 T N -3.393 111.206 114.554 0.075 0.000 2.833 139 T HA -0.332 nan 4.350 nan 0.000 0.269 139 T C 1.869 176.589 174.700 0.034 0.000 1.054 139 T CA 3.649 65.793 62.100 0.073 0.000 1.135 139 T CB -0.607 68.276 68.868 0.024 0.000 0.869 139 T HN 0.253 8.477 8.240 -0.026 0.000 0.466 140 A N 1.764 124.547 122.820 -0.060 0.000 1.898 140 A HA -0.222 nan 4.320 nan 0.000 0.216 140 A C 1.718 179.218 177.584 -0.140 0.000 1.181 140 A CA 2.840 54.781 52.037 -0.160 0.000 0.620 140 A CB -0.746 18.062 19.000 -0.320 0.000 0.819 140 A HN -0.366 7.643 8.150 -0.087 0.089 0.442 141 F N -1.938 118.016 119.950 0.007 0.000 2.171 141 F HA -0.300 nan 4.527 nan 0.000 0.300 141 F C 2.840 178.675 175.800 0.058 0.000 1.090 141 F CA 3.596 61.592 58.000 -0.008 0.000 1.293 141 F CB -0.278 38.750 39.000 0.047 0.000 1.013 141 F HN -0.240 8.037 8.300 -0.037 0.000 0.486 142 I N -0.232 120.545 120.570 0.346 0.000 2.226 142 I HA -0.475 nan 4.170 nan 0.000 0.245 142 I C 1.280 177.558 176.117 0.267 0.000 1.100 142 I CA 3.529 65.052 61.300 0.372 0.000 1.374 142 I CB -0.093 38.056 38.000 0.249 0.000 1.057 142 I HN -0.001 8.395 8.210 0.309 0.000 0.413 143 T N -6.557 108.076 114.554 0.131 0.000 3.107 143 T HA 0.070 nan 4.350 nan 0.000 0.249 143 T C 0.277 174.989 174.700 0.020 0.000 1.096 143 T CA -1.199 60.944 62.100 0.072 0.000 1.012 143 T CB -0.395 68.493 68.868 0.032 0.000 0.977 143 T HN -0.440 7.861 8.240 0.102 0.000 0.527 144 N N -0.009 118.677 118.700 -0.023 0.000 2.754 144 N HA -0.369 nan 4.740 nan 0.000 0.248 144 N C -0.487 174.972 175.510 -0.084 0.000 1.093 144 N CA 0.980 53.970 53.050 -0.099 0.000 0.699 144 N CB 0.021 38.444 38.487 -0.106 0.000 1.016 144 N HN -0.276 7.905 8.380 0.011 0.206 0.552 145 T N -6.961 107.534 114.554 -0.098 0.000 3.182 145 T HA 0.320 nan 4.350 nan 0.000 0.277 145 T C -0.304 174.296 174.700 -0.167 0.000 1.013 145 T CA -1.461 60.576 62.100 -0.105 0.000 0.900 145 T CB -0.216 68.605 68.868 -0.079 0.000 1.098 145 T HN -0.020 8.144 8.240 -0.100 0.016 0.543 146 A N 2.271 124.939 122.820 -0.253 0.000 2.488 146 A HA 0.135 nan 4.320 nan 0.000 0.249 146 A C 1.914 179.369 177.584 -0.215 0.000 1.083 146 A CA -0.076 51.727 52.037 -0.391 0.000 0.768 146 A CB 0.645 19.177 19.000 -0.780 0.000 1.017 146 A HN -0.335 7.612 8.150 -0.225 0.069 0.496 147 S N 2.558 118.147 115.700 -0.185 0.000 2.383 147 S HA -0.284 nan 4.470 nan 0.000 0.229 147 S C 0.908 175.466 174.600 -0.069 0.000 1.030 147 S CA 2.478 60.614 58.200 -0.107 0.000 1.002 147 S CB -0.269 62.875 63.200 -0.092 0.000 0.829 147 S HN 0.428 8.603 8.310 -0.224 0.000 0.467 148 G N -0.573 108.190 108.800 -0.061 0.000 3.233 148 G HA2 0.083 nan 3.960 nan 0.000 0.234 148 G HA3 0.083 nan 3.960 nan 0.000 0.234 148 G C -1.438 173.478 174.900 0.027 0.000 1.137 148 G CA -0.692 44.404 45.100 -0.008 0.000 0.763 148 G HN -0.011 8.195 8.290 -0.101 0.024 0.549 149 R N 0.199 120.713 120.500 0.024 0.000 2.536 149 R HA 0.169 nan 4.340 nan 0.000 0.269 149 R C -2.673 173.640 176.300 0.021 0.000 1.113 149 R CA 0.416 56.555 56.100 0.064 0.000 0.948 149 R CB 2.116 32.529 30.300 0.187 0.000 1.237 149 R HN -0.689 7.513 8.270 -0.027 0.052 0.441 150 K N 2.558 122.957 120.400 -0.002 0.000 2.422 150 K HA 0.128 nan 4.320 nan 0.000 0.251 150 K C -1.439 175.138 176.600 -0.037 0.000 0.933 150 K CA -0.725 55.541 56.287 -0.033 0.000 0.798 150 K CB 1.554 34.037 32.500 -0.029 0.000 1.238 150 K HN -0.114 8.139 8.250 0.005 0.000 0.428 151 V N 0.384 120.254 119.914 -0.073 0.000 3.074 151 V HA 0.543 nan 4.120 nan 0.000 0.314 151 V C -1.766 174.313 176.094 -0.025 0.000 1.117 151 V CA -2.538 59.729 62.300 -0.054 0.000 1.014 151 V CB 2.821 34.585 31.823 -0.099 0.000 1.057 151 V HN -0.354 7.956 8.190 -0.102 -0.181 0.438 152 E N 0.760 120.966 120.200 0.011 0.000 2.283 152 E HA 0.233 nan 4.350 nan 0.000 0.278 152 E C -1.547 175.089 176.600 0.060 0.000 1.027 152 E CA -0.293 56.124 56.400 0.027 0.000 0.843 152 E CB 0.679 30.395 29.700 0.027 0.000 1.062 152 E HN -0.027 8.343 8.360 0.017 0.000 0.401 153 V N 0.485 120.436 119.914 0.063 0.000 3.174 153 V HA 0.128 nan 4.120 nan 0.000 0.280 153 V C -1.350 174.783 176.094 0.065 0.000 1.554 153 V CA -0.374 61.983 62.300 0.094 0.000 1.016 153 V CB 1.992 33.918 31.823 0.171 0.000 1.197 153 V HN 0.156 8.373 8.190 0.044 0.000 0.453 154 A N 4.676 127.531 122.820 0.059 0.000 2.491 154 A HA 0.145 nan 4.320 nan 0.000 0.261 154 A C 0.107 177.718 177.584 0.045 0.000 1.101 154 A CA 0.528 52.590 52.037 0.041 0.000 0.772 154 A CB 0.209 19.229 19.000 0.033 0.000 1.043 154 A HN 0.301 8.489 8.150 0.064 0.000 0.501 155 A N 3.258 126.099 122.820 0.035 0.000 2.498 155 A HA 0.071 nan 4.320 nan 0.000 0.239 155 A C 0.296 177.898 177.584 0.030 0.000 1.068 155 A CA 0.487 52.543 52.037 0.032 0.000 0.766 155 A CB 0.465 19.478 19.000 0.022 0.000 1.003 155 A HN 0.494 8.661 8.150 0.029 0.000 0.497 156 G N 0.710 109.529 108.800 0.032 0.000 2.349 156 G HA2 -0.097 nan 3.960 nan 0.000 0.294 156 G HA3 -0.097 nan 3.960 nan 0.000 0.294 156 G C -2.337 172.579 174.900 0.026 0.000 1.380 156 G CA -0.311 44.804 45.100 0.025 0.000 0.811 156 G HN -0.212 8.099 8.290 0.036 0.000 0.519 157 D N -0.463 119.948 120.400 0.019 0.000 2.365 157 D HA 0.229 nan 4.640 nan 0.000 0.237 157 D C -0.357 175.954 176.300 0.020 0.000 1.190 157 D CA -0.255 53.755 54.000 0.018 0.000 0.867 157 D CB 0.540 41.347 40.800 0.011 0.000 1.050 157 D HN 0.029 8.409 8.370 0.016 0.000 0.491 158 C N 5.997 125.315 119.300 0.030 0.000 2.760 158 C HA 0.366 nan 4.460 nan 0.000 0.293 158 C C 1.247 176.255 174.990 0.030 0.000 1.383 158 C CA -1.534 57.504 59.018 0.034 0.000 1.771 158 C CB -0.348 27.432 27.740 0.066 0.000 2.353 158 C HN 0.699 8.950 8.230 0.035 0.000 0.578 159 Q N 2.141 121.953 119.800 0.020 0.000 2.096 159 Q HA -0.370 nan 4.340 nan 0.000 0.204 159 Q C 1.761 177.766 176.000 0.009 0.000 0.982 159 Q CA 2.976 58.788 55.803 0.015 0.000 0.850 159 Q CB -0.913 27.830 28.738 0.009 0.000 0.901 159 Q HN -0.038 8.426 8.270 0.017 -0.185 0.422 160 A N -0.354 122.467 122.820 0.002 0.000 1.902 160 A HA -0.257 nan 4.320 nan 0.000 0.217 160 A C 2.146 179.725 177.584 -0.009 0.000 1.181 160 A CA 3.043 55.076 52.037 -0.006 0.000 0.623 160 A CB -1.214 17.781 19.000 -0.009 0.000 0.818 160 A HN 0.112 8.263 8.150 0.003 0.000 0.443 161 L N -2.250 118.973 121.223 0.000 0.000 2.093 161 L HA -0.409 nan 4.340 nan 0.000 0.208 161 L C 2.151 179.040 176.870 0.033 0.000 1.085 161 L CA 2.610 57.457 54.840 0.011 0.000 0.755 161 L CB -0.323 41.744 42.059 0.014 0.000 0.904 161 L HN -0.484 7.747 8.230 0.002 0.000 0.435 162 Q N -0.388 119.438 119.800 0.043 0.000 2.123 162 Q HA -0.270 nan 4.340 nan 0.000 0.199 162 Q C 2.205 178.227 176.000 0.037 0.000 0.966 162 Q CA 2.930 58.771 55.803 0.063 0.000 0.845 162 Q CB -0.827 27.950 28.738 0.065 0.000 0.907 162 Q HN -0.198 8.095 8.270 0.037 0.000 0.439 163 A N -0.049 122.773 122.820 0.004 0.000 1.969 163 A HA -0.289 nan 4.320 nan 0.000 0.218 163 A C 1.951 179.490 177.584 -0.076 0.000 1.169 163 A CA 2.951 54.977 52.037 -0.020 0.000 0.635 163 A CB -1.075 17.911 19.000 -0.023 0.000 0.810 163 A HN 0.132 8.285 8.150 0.005 0.000 0.445 164 E N -0.664 119.471 120.200 -0.109 0.000 2.047 164 E HA -0.333 nan 4.350 nan 0.000 0.191 164 E C 2.098 178.439 176.600 -0.432 0.000 0.987 164 E CA 2.729 58.961 56.400 -0.280 0.000 0.799 164 E CB -0.025 29.571 29.700 -0.172 0.000 0.752 164 E HN -0.261 7.964 8.360 -0.059 0.099 0.449 165 A N -1.123 121.634 122.820 -0.105 0.000 1.883 165 A HA -0.291 nan 4.320 nan 0.000 0.217 165 A C 1.969 179.652 177.584 0.164 0.000 1.186 165 A CA 3.061 55.153 52.037 0.091 0.000 0.624 165 A CB -0.864 18.282 19.000 0.242 0.000 0.822 165 A HN 0.264 8.292 8.150 -0.022 0.108 0.444 166 A N -2.557 120.354 122.820 0.152 0.000 1.908 166 A HA -0.361 nan 4.320 nan 0.000 0.218 166 A C 1.982 179.635 177.584 0.116 0.000 1.181 166 A CA 3.055 55.212 52.037 0.200 0.000 0.627 166 A CB -0.845 18.208 19.000 0.088 0.000 0.818 166 A HN 0.261 8.350 8.150 0.083 0.110 0.445 167 S N -1.611 114.044 115.700 -0.075 0.000 2.399 167 S HA -0.337 nan 4.470 nan 0.000 0.231 167 S C 2.055 176.626 174.600 -0.048 0.000 1.022 167 S CA 3.203 61.336 58.200 -0.112 0.000 0.983 167 S CB -0.023 63.041 63.200 -0.227 0.000 0.803 167 S HN -0.124 7.985 8.310 -0.157 0.107 0.480 168 Y N 1.327 121.640 120.300 0.021 0.000 2.200 168 Y HA -0.294 nan 4.550 nan 0.000 0.290 168 Y C 2.170 178.021 175.900 -0.081 0.000 1.137 168 Y CA 1.739 59.792 58.100 -0.078 0.000 1.163 168 Y CB -0.696 37.650 38.460 -0.191 0.000 0.988 168 Y HN -0.684 7.271 8.280 -0.348 0.117 0.518 169 F N -1.173 118.884 119.950 0.178 0.000 2.171 169 F HA -0.429 nan 4.527 nan 0.000 0.300 169 F C 2.046 177.897 175.800 0.086 0.000 1.090 169 F CA 4.360 62.431 58.000 0.118 0.000 1.293 169 F CB -0.603 38.452 39.000 0.091 0.000 1.013 169 F HN -0.457 7.966 8.300 0.205 0.000 0.486 170 D N -0.751 119.797 120.400 0.246 0.000 2.178 170 D HA -0.274 nan 4.640 nan 0.000 0.201 170 D C 2.471 178.840 176.300 0.115 0.000 0.980 170 D CA 3.550 57.638 54.000 0.146 0.000 0.842 170 D CB -0.684 40.173 40.800 0.096 0.000 0.948 170 D HN 0.049 8.563 8.370 0.252 0.007 0.472 171 K N 0.629 121.099 120.400 0.117 0.000 2.025 171 K HA -0.265 nan 4.320 nan 0.000 0.207 171 K C 2.356 179.001 176.600 0.076 0.000 1.049 171 K CA 3.191 59.533 56.287 0.091 0.000 0.933 171 K CB 0.113 32.681 32.500 0.113 0.000 0.714 171 K HN -0.446 7.774 8.250 0.136 0.111 0.438 172 V N -1.325 118.644 119.914 0.091 0.000 2.255 172 V HA -0.411 nan 4.120 nan 0.000 0.247 172 V C 2.004 178.151 176.094 0.088 0.000 1.051 172 V CA 4.434 66.780 62.300 0.076 0.000 1.018 172 V CB -0.677 31.209 31.823 0.105 0.000 0.641 172 V HN -0.350 7.907 8.190 0.112 0.000 0.445 173 G N -2.258 106.613 108.800 0.118 0.000 2.476 173 G HA2 -0.380 nan 3.960 nan 0.000 0.218 173 G HA3 -0.380 nan 3.960 nan 0.000 0.218 173 G C 1.059 176.004 174.900 0.076 0.000 1.164 173 G CA 2.519 47.681 45.100 0.104 0.000 0.768 173 G HN 0.374 8.753 8.290 0.148 0.000 0.560 174 S N 0.358 116.097 115.700 0.065 0.000 2.489 174 S HA -0.150 nan 4.470 nan 0.000 0.228 174 S C 1.430 176.052 174.600 0.037 0.000 0.995 174 S CA 2.501 60.729 58.200 0.048 0.000 0.934 174 S CB 0.013 63.238 63.200 0.043 0.000 0.771 174 S HN -0.088 8.266 8.310 0.073 0.000 0.522 175 S N -0.146 115.574 115.700 0.033 0.000 2.501 175 S HA 0.022 nan 4.470 nan 0.000 0.220 175 S C 1.110 175.717 174.600 0.011 0.000 0.997 175 S CA 1.753 59.960 58.200 0.012 0.000 0.919 175 S CB 0.742 63.939 63.200 -0.005 0.000 0.778 175 S HN -0.345 7.852 8.310 0.041 0.137 0.523 176 I N 0.547 121.138 120.570 0.035 0.000 2.339 176 I HA -0.191 nan 4.170 nan 0.000 0.245 176 I C -0.012 176.152 176.117 0.078 0.000 1.096 176 I CA 3.026 64.363 61.300 0.061 0.000 1.408 176 I CB 0.857 38.926 38.000 0.116 0.000 1.092 176 I HN -0.601 7.495 8.210 0.047 0.142 0.423 177 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 54.035 54.000 0.058 0.000 0.868 177 D CB 0.000 40.836 40.800 0.061 0.000 0.688 177 D HN 0.000 8.408 8.370 0.063 0.000 0.683