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 1alv_1_B DATA FIRST_RESID 94 DATA SEQUENCE EEVRQFRRLF AQLAGDDMEV SATELMNILN KVVTRHPDLK TDGFGIDTCR DATA SEQUENCE SMVAVMDSDT TGKLGFEEFK YLWNNIKKWQ AIYKQFDVDR SGTIGSSELP DATA SEQUENCE GAFEAAGFHL NEHLYSMIIR RYSDEGGNMD FDNFISCLVR LDAMFRAFKS DATA SEQUENCE LDKDGTGQIQ VNIQEWLQLT MYS 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 94 E HA 0.000 nan 4.350 nan 0.000 0.291 94 E C 0.000 176.654 176.600 0.090 0.000 1.382 94 E CA 0.000 56.439 56.400 0.064 0.000 0.976 94 E CB 0.000 29.736 29.700 0.059 0.000 0.812 95 E N 3.084 123.339 120.200 0.092 0.000 2.268 95 E HA -0.130 nan 4.350 nan 0.000 0.195 95 E C 1.574 178.281 176.600 0.179 0.000 0.995 95 E CA 2.657 59.132 56.400 0.126 0.000 0.836 95 E CB -0.215 29.540 29.700 0.093 0.000 0.763 95 E HN 0.513 8.916 8.360 0.072 0.000 0.491 96 V N 1.136 121.140 119.914 0.151 0.000 2.407 96 V HA -0.165 nan 4.120 nan 0.000 0.245 96 V C 1.782 178.016 176.094 0.234 0.000 1.041 96 V CA 3.772 66.191 62.300 0.198 0.000 1.040 96 V CB -0.999 30.905 31.823 0.135 0.000 0.671 96 V HN 0.064 8.281 8.190 0.111 0.040 0.455 97 R N -1.271 119.324 120.500 0.158 0.000 2.075 97 R HA -0.191 nan 4.340 nan 0.000 0.232 97 R C 2.647 179.035 176.300 0.148 0.000 1.126 97 R CA 2.420 58.598 56.100 0.129 0.000 0.963 97 R CB -1.239 29.111 30.300 0.084 0.000 0.858 97 R HN 0.163 8.511 8.270 0.129 0.000 0.435 98 Q N -0.837 119.058 119.800 0.159 0.000 2.124 98 Q HA -0.236 nan 4.340 nan 0.000 0.202 98 Q C 2.589 178.707 176.000 0.196 0.000 0.977 98 Q CA 3.087 58.983 55.803 0.155 0.000 0.850 98 Q CB -0.415 28.416 28.738 0.155 0.000 0.901 98 Q HN 0.225 8.481 8.270 0.153 0.107 0.429 99 F N 0.457 120.496 119.950 0.148 0.000 2.206 99 F HA -0.211 nan 4.527 nan 0.000 0.298 99 F C 1.217 177.187 175.800 0.284 0.000 1.090 99 F CA 2.888 60.999 58.000 0.184 0.000 1.323 99 F CB 0.316 39.412 39.000 0.160 0.000 1.028 99 F HN -0.336 7.990 8.300 0.392 0.209 0.492 100 R N -1.198 119.513 120.500 0.352 0.000 2.096 100 R HA -0.434 nan 4.340 nan 0.000 0.235 100 R C 2.189 178.568 176.300 0.131 0.000 1.127 100 R CA 3.939 60.227 56.100 0.315 0.000 0.968 100 R CB -0.446 29.964 30.300 0.184 0.000 0.861 100 R HN -0.307 8.198 8.270 0.392 0.000 0.440 101 R N -0.520 120.019 120.500 0.066 0.000 2.075 101 R HA -0.260 nan 4.340 nan 0.000 0.232 101 R C 2.225 178.485 176.300 -0.067 0.000 1.126 101 R CA 3.284 59.388 56.100 0.007 0.000 0.963 101 R CB -0.241 30.070 30.300 0.017 0.000 0.858 101 R HN -0.602 7.713 8.270 0.099 0.015 0.435 102 L N -0.515 120.634 121.223 -0.123 0.000 1.976 102 L HA -0.345 nan 4.340 nan 0.000 0.209 102 L C 1.418 178.085 176.870 -0.339 0.000 1.071 102 L CA 3.243 57.942 54.840 -0.234 0.000 0.746 102 L CB -0.409 41.465 42.059 -0.308 0.000 0.890 102 L HN -0.580 7.519 8.230 -0.089 0.077 0.432 103 F N -0.353 119.269 119.950 -0.547 0.000 2.095 103 F HA -0.545 nan 4.527 nan 0.000 0.298 103 F C 1.088 176.707 175.800 -0.303 0.000 1.104 103 F CA 3.831 61.520 58.000 -0.518 0.000 1.232 103 F CB -0.235 38.572 39.000 -0.322 0.000 0.987 103 F HN 0.219 8.284 8.300 -0.392 0.000 0.475 104 A N -1.853 120.916 122.820 -0.085 0.000 1.917 104 A HA -0.464 nan 4.320 nan 0.000 0.219 104 A C 2.382 179.816 177.584 -0.251 0.000 1.182 104 A CA 3.375 55.339 52.037 -0.121 0.000 0.633 104 A CB -1.034 17.960 19.000 -0.010 0.000 0.819 104 A HN 0.363 8.451 8.150 0.081 0.110 0.448 105 Q N -2.446 117.212 119.800 -0.237 0.000 2.172 105 Q HA -0.254 nan 4.340 nan 0.000 0.200 105 Q C 2.284 178.105 176.000 -0.297 0.000 0.964 105 Q CA 2.261 57.931 55.803 -0.221 0.000 0.855 105 Q CB 0.212 28.853 28.738 -0.162 0.000 0.918 105 Q HN -0.453 7.692 8.270 -0.204 0.002 0.444 106 L N -1.102 119.861 121.223 -0.434 0.000 2.095 106 L HA -0.160 nan 4.340 nan 0.000 0.204 106 L C 0.874 177.415 176.870 -0.548 0.000 1.080 106 L CA 1.832 56.375 54.840 -0.495 0.000 0.759 106 L CB -0.269 41.392 42.059 -0.664 0.000 0.914 106 L HN -0.288 7.567 8.230 -0.478 0.088 0.439 107 A N -4.228 118.121 122.820 -0.785 0.000 1.902 107 A HA -0.172 nan 4.320 nan 0.000 0.217 107 A C 0.685 178.036 177.584 -0.389 0.000 1.181 107 A CA 1.717 53.318 52.037 -0.728 0.000 0.623 107 A CB 0.569 18.885 19.000 -1.141 0.000 0.818 107 A HN 0.181 7.654 8.150 -0.948 0.107 0.443 108 G N -1.640 106.968 108.800 -0.320 0.000 2.562 108 G HA2 -0.479 nan 3.960 nan 0.000 0.250 108 G HA3 -0.479 nan 3.960 nan 0.000 0.250 108 G C 0.843 175.660 174.900 -0.138 0.000 1.269 108 G CA 0.545 45.528 45.100 -0.194 0.000 0.919 108 G HN -0.668 7.402 8.290 -0.366 0.000 0.574 109 D N 1.696 122.037 120.400 -0.099 0.000 2.190 109 D HA -0.205 nan 4.640 nan 0.000 0.200 109 D C 0.920 177.190 176.300 -0.051 0.000 0.992 109 D CA 2.572 56.533 54.000 -0.065 0.000 0.854 109 D CB -0.238 40.531 40.800 -0.052 0.000 0.936 109 D HN 0.554 8.865 8.370 -0.098 0.000 0.462 110 D N -3.870 116.496 120.400 -0.057 0.000 2.340 110 D HA 0.041 nan 4.640 nan 0.000 0.217 110 D C 0.182 176.472 176.300 -0.017 0.000 1.081 110 D CA -0.645 53.337 54.000 -0.030 0.000 0.842 110 D CB -0.211 40.576 40.800 -0.022 0.000 0.934 110 D HN -0.347 7.976 8.370 -0.077 0.000 0.511 111 M N -4.386 115.188 119.600 -0.044 0.000 2.811 111 M HA -0.605 nan 4.480 nan 0.000 0.183 111 M C -1.354 174.982 176.300 0.060 0.000 0.618 111 M CA 1.885 57.185 55.300 -0.001 0.000 0.633 111 M CB -1.881 30.764 32.600 0.075 0.000 2.305 111 M HN -0.332 7.733 8.290 -0.080 0.177 0.472 112 E N -5.323 114.856 120.200 -0.035 0.000 2.367 112 E HA 0.378 nan 4.350 nan 0.000 0.273 112 E C -0.967 175.553 176.600 -0.133 0.000 0.903 112 E CA -1.660 54.755 56.400 0.024 0.000 0.764 112 E CB 4.448 34.199 29.700 0.085 0.000 1.252 112 E HN -0.751 7.743 8.360 -0.084 -0.185 0.446 113 V N 2.452 122.297 119.914 -0.114 0.000 2.385 113 V HA 0.289 nan 4.120 nan 0.000 0.269 113 V C -0.424 175.642 176.094 -0.047 0.000 1.043 113 V CA -0.848 61.340 62.300 -0.187 0.000 0.906 113 V CB -0.669 30.967 31.823 -0.311 0.000 0.995 113 V HN 0.440 8.651 8.190 0.035 0.000 0.467 114 S N 8.139 123.805 115.700 -0.056 0.000 2.686 114 S HA 0.296 nan 4.470 nan 0.000 0.270 114 S C 0.743 175.348 174.600 0.009 0.000 1.194 114 S CA -0.948 57.248 58.200 -0.007 0.000 0.990 114 S CB 2.017 65.208 63.200 -0.015 0.000 1.029 114 S HN 0.378 8.967 8.310 -0.098 -0.338 0.560 115 A N -0.114 122.723 122.820 0.028 0.000 1.933 115 A HA -0.221 nan 4.320 nan 0.000 0.218 115 A C 2.063 179.667 177.584 0.033 0.000 1.175 115 A CA 3.496 55.557 52.037 0.041 0.000 0.628 115 A CB -0.746 18.280 19.000 0.043 0.000 0.814 115 A HN 0.763 8.932 8.150 0.031 0.000 0.444 116 T N 1.543 116.107 114.554 0.017 0.000 2.777 116 T HA -0.332 nan 4.350 nan 0.000 0.266 116 T C 2.448 177.144 174.700 -0.008 0.000 1.040 116 T CA 4.866 66.973 62.100 0.011 0.000 1.141 116 T CB -0.551 68.318 68.868 0.003 0.000 0.868 116 T HN -0.228 8.005 8.240 0.012 0.014 0.444 117 E N 1.925 122.101 120.200 -0.040 0.000 2.110 117 E HA -0.319 nan 4.350 nan 0.000 0.193 117 E C 2.178 178.737 176.600 -0.068 0.000 0.988 117 E CA 2.925 59.274 56.400 -0.084 0.000 0.804 117 E CB -0.273 29.336 29.700 -0.153 0.000 0.745 117 E HN -0.629 7.706 8.360 -0.041 0.000 0.458 118 L N -0.001 121.207 121.223 -0.025 0.000 2.017 118 L HA -0.275 nan 4.340 nan 0.000 0.208 118 L C 1.403 178.288 176.870 0.025 0.000 1.073 118 L CA 3.157 58.019 54.840 0.037 0.000 0.745 118 L CB -0.117 41.997 42.059 0.093 0.000 0.894 118 L HN -0.144 8.075 8.230 -0.018 0.000 0.432 119 M N -0.940 118.680 119.600 0.033 0.000 2.080 119 M HA -0.583 nan 4.480 nan 0.000 0.260 119 M C 1.788 178.118 176.300 0.050 0.000 1.068 119 M CA 4.163 59.497 55.300 0.057 0.000 1.109 119 M CB -0.417 32.235 32.600 0.087 0.000 1.342 119 M HN -0.011 8.301 8.290 0.036 0.000 0.405 120 N N -0.599 118.119 118.700 0.031 0.000 2.120 120 N HA -0.322 nan 4.740 nan 0.000 0.188 120 N C 2.635 178.165 175.510 0.032 0.000 1.024 120 N CA 3.135 56.202 53.050 0.028 0.000 0.852 120 N CB -0.363 38.124 38.487 -0.000 0.000 1.003 120 N HN -0.216 8.174 8.380 0.017 0.000 0.424 121 I N 0.598 121.179 120.570 0.017 0.000 2.439 121 I HA -0.302 nan 4.170 nan 0.000 0.251 121 I C 1.240 177.430 176.117 0.122 0.000 1.139 121 I CA 3.076 64.408 61.300 0.053 0.000 1.438 121 I CB 0.037 38.035 38.000 -0.004 0.000 1.085 121 I HN -0.527 7.681 8.210 -0.004 0.000 0.427 122 L N 0.130 121.378 121.223 0.042 0.000 2.141 122 L HA -0.369 nan 4.340 nan 0.000 0.209 122 L C 1.953 178.837 176.870 0.024 0.000 1.094 122 L CA 2.804 57.576 54.840 -0.114 0.000 0.763 122 L CB -0.979 40.657 42.059 -0.706 0.000 0.908 122 L HN -0.008 8.226 8.230 0.007 0.000 0.437 123 N N -0.906 117.859 118.700 0.109 0.000 2.270 123 N HA -0.237 nan 4.740 nan 0.000 0.181 123 N C 2.579 178.181 175.510 0.154 0.000 1.016 123 N CA 2.837 56.007 53.050 0.201 0.000 0.870 123 N CB -0.290 38.306 38.487 0.181 0.000 0.979 123 N HN -0.139 8.284 8.380 0.072 0.000 0.431 124 K N 0.653 121.126 120.400 0.122 0.000 2.057 124 K HA -0.226 nan 4.320 nan 0.000 0.206 124 K C 2.371 179.054 176.600 0.138 0.000 1.050 124 K CA 2.971 59.325 56.287 0.110 0.000 0.935 124 K CB 0.094 32.649 32.500 0.090 0.000 0.715 124 K HN -0.505 7.700 8.250 0.108 0.109 0.439 125 V N -0.541 119.477 119.914 0.172 0.000 2.261 125 V HA -0.276 nan 4.120 nan 0.000 0.246 125 V C 2.181 178.411 176.094 0.226 0.000 1.047 125 V CA 4.290 66.713 62.300 0.204 0.000 1.015 125 V CB -0.230 31.708 31.823 0.191 0.000 0.642 125 V HN -0.501 7.792 8.190 0.171 0.000 0.446 126 V N -4.961 115.062 119.914 0.182 0.000 2.568 126 V HA -0.399 nan 4.120 nan 0.000 0.253 126 V C 2.124 178.305 176.094 0.144 0.000 1.072 126 V CA 3.959 66.340 62.300 0.136 0.000 1.084 126 V CB -1.676 30.262 31.823 0.193 0.000 0.676 126 V HN -0.287 8.024 8.190 0.203 0.000 0.469 127 T N 2.953 117.589 114.554 0.136 0.000 2.929 127 T HA -0.166 nan 4.350 nan 0.000 0.271 127 T C 1.280 176.011 174.700 0.051 0.000 1.085 127 T CA 3.204 65.357 62.100 0.087 0.000 1.125 127 T CB -0.538 68.378 68.868 0.079 0.000 0.874 127 T HN -0.309 7.985 8.240 0.151 0.036 0.494 128 R N -2.268 118.267 120.500 0.058 0.000 2.310 128 R HA -0.029 nan 4.340 nan 0.000 0.202 128 R C 0.158 176.267 176.300 -0.318 0.000 0.933 128 R CA 0.321 56.363 56.100 -0.097 0.000 1.054 128 R CB 0.908 31.138 30.300 -0.118 0.000 0.985 128 R HN -0.575 7.624 8.270 0.142 0.156 0.489 129 H N 0.446 119.487 119.070 -0.049 0.000 2.725 129 H HA 0.402 nan 4.556 nan 0.000 0.283 129 H C -0.838 174.449 175.328 -0.068 0.000 1.110 129 H CA -2.477 53.524 56.048 -0.079 0.000 1.289 129 H CB 0.605 30.273 29.762 -0.157 0.000 1.400 129 H HN -0.384 7.788 8.280 0.137 0.190 0.493 130 P HA -0.126 nan 4.420 nan 0.000 0.230 130 P C -0.846 176.467 177.300 0.023 0.000 1.158 130 P CA 1.488 64.595 63.100 0.012 0.000 0.769 130 P CB -0.138 31.558 31.700 -0.005 0.000 0.807 131 D N -3.614 116.806 120.400 0.034 0.000 2.349 131 D HA -0.101 nan 4.640 nan 0.000 0.215 131 D C -0.837 175.495 176.300 0.054 0.000 1.016 131 D CA -0.429 53.596 54.000 0.042 0.000 0.870 131 D CB -0.651 40.178 40.800 0.047 0.000 0.917 131 D HN 0.126 8.446 8.370 0.045 0.076 0.524 132 L N 0.837 122.057 121.223 -0.005 0.000 2.264 132 L HA 0.138 nan 4.340 nan 0.000 0.287 132 L C -1.278 175.592 176.870 0.001 0.000 1.039 132 L CA -1.059 53.730 54.840 -0.086 0.000 0.829 132 L CB 0.032 41.799 42.059 -0.487 0.000 1.211 132 L HN -0.762 7.410 8.230 -0.003 0.056 0.427 133 K N 6.680 127.143 120.400 0.105 0.000 2.276 133 K HA 0.187 nan 4.320 nan 0.000 0.283 133 K C -1.635 175.029 176.600 0.107 0.000 1.044 133 K CA -0.458 55.887 56.287 0.096 0.000 0.944 133 K CB 1.891 34.454 32.500 0.105 0.000 1.012 133 K HN 0.204 8.469 8.250 0.197 0.103 0.472 134 T N 3.890 118.487 114.554 0.070 0.000 2.893 134 T HA 0.171 nan 4.350 nan 0.000 0.337 134 T C -1.397 173.320 174.700 0.029 0.000 1.587 134 T CA -0.801 61.328 62.100 0.047 0.000 1.066 134 T CB 1.438 70.333 68.868 0.045 0.000 1.414 134 T HN -0.026 8.249 8.240 0.058 0.000 0.488 135 D N 2.144 122.545 120.400 0.003 0.000 2.328 135 D HA 0.105 nan 4.640 nan 0.000 0.221 135 D C 0.608 176.917 176.300 0.015 0.000 1.072 135 D CA -0.250 53.757 54.000 0.011 0.000 0.850 135 D CB 0.006 40.810 40.800 0.007 0.000 0.922 135 D HN 0.013 8.710 8.370 -0.017 -0.338 0.516 136 G N -1.489 107.313 108.800 0.002 0.000 2.662 136 G HA2 -0.329 nan 3.960 nan 0.000 0.686 136 G HA3 -0.329 nan 3.960 nan 0.000 0.686 136 G C -1.720 173.179 174.900 -0.002 0.000 1.271 136 G CA -0.607 44.532 45.100 0.065 0.000 0.816 136 G HN -0.516 7.668 8.290 -0.027 0.090 0.608 137 F N 1.135 121.144 119.950 0.099 0.000 2.421 137 F HA -0.010 nan 4.527 nan 0.000 0.358 137 F C 0.626 176.469 175.800 0.072 0.000 1.115 137 F CA 0.242 58.296 58.000 0.090 0.000 1.160 137 F CB 0.281 39.345 39.000 0.106 0.000 1.123 137 F HN -0.025 8.938 8.300 0.510 -0.357 0.508 138 G N 3.718 112.623 108.800 0.176 0.000 2.504 138 G HA2 0.112 nan 3.960 nan 0.000 0.288 138 G HA3 0.112 nan 3.960 nan 0.000 0.288 138 G C -0.422 174.556 174.900 0.130 0.000 1.182 138 G CA -1.523 43.651 45.100 0.123 0.000 0.894 138 G HN 0.091 8.452 8.290 0.119 0.000 0.521 139 I N 0.398 121.024 120.570 0.094 0.000 2.286 139 I HA -0.317 nan 4.170 nan 0.000 0.248 139 I C 0.753 176.912 176.117 0.070 0.000 1.115 139 I CA 1.433 62.781 61.300 0.079 0.000 1.392 139 I CB 0.122 38.157 38.000 0.057 0.000 1.065 139 I HN 0.451 8.709 8.210 0.080 0.000 0.418 140 D N -1.491 118.944 120.400 0.058 0.000 2.117 140 D HA -0.185 nan 4.640 nan 0.000 0.198 140 D C 2.584 178.916 176.300 0.053 0.000 0.982 140 D CA 4.146 58.172 54.000 0.044 0.000 0.828 140 D CB -1.009 39.809 40.800 0.029 0.000 0.967 140 D HN 0.263 8.667 8.370 0.056 0.000 0.464 141 T N 3.842 118.443 114.554 0.078 0.000 2.746 141 T HA -0.183 nan 4.350 nan 0.000 0.267 141 T C 2.243 177.019 174.700 0.126 0.000 1.039 141 T CA 3.706 65.868 62.100 0.103 0.000 1.142 141 T CB -0.399 68.548 68.868 0.131 0.000 0.866 141 T HN 0.008 8.297 8.240 0.081 0.000 0.444 142 C N 1.620 121.005 119.300 0.141 0.000 2.450 142 C HA -0.214 nan 4.460 nan 0.000 0.279 142 C C 1.859 176.894 174.990 0.074 0.000 1.335 142 C CA 3.503 62.597 59.018 0.128 0.000 1.749 142 C CB -1.894 25.923 27.740 0.130 0.000 1.963 142 C HN -0.261 8.049 8.230 0.144 0.007 0.501 143 R N -0.499 120.031 120.500 0.050 0.000 2.115 143 R HA -0.335 nan 4.340 nan 0.000 0.230 143 R C 2.251 178.534 176.300 -0.027 0.000 1.111 143 R CA 3.452 59.561 56.100 0.015 0.000 0.976 143 R CB -0.346 29.963 30.300 0.015 0.000 0.870 143 R HN 0.232 8.442 8.270 0.058 0.095 0.445 144 S N 0.020 115.715 115.700 -0.009 0.000 2.368 144 S HA -0.235 nan 4.470 nan 0.000 0.224 144 S C 1.901 176.483 174.600 -0.029 0.000 1.029 144 S CA 3.577 61.755 58.200 -0.036 0.000 0.988 144 S CB -0.188 63.014 63.200 0.002 0.000 0.838 144 S HN -0.248 7.978 8.310 0.022 0.097 0.462 145 M N 1.152 120.770 119.600 0.031 0.000 2.159 145 M HA -0.357 nan 4.480 nan 0.000 0.263 145 M C 2.176 178.502 176.300 0.044 0.000 1.063 145 M CA 3.976 59.312 55.300 0.060 0.000 1.110 145 M CB 0.138 32.805 32.600 0.113 0.000 1.374 145 M HN -0.420 7.829 8.290 0.057 0.075 0.411 146 V N -0.941 118.989 119.914 0.027 0.000 2.307 146 V HA -0.424 nan 4.120 nan 0.000 0.245 146 V C 1.572 177.628 176.094 -0.063 0.000 1.045 146 V CA 4.200 66.517 62.300 0.029 0.000 1.024 146 V CB -1.069 30.780 31.823 0.043 0.000 0.651 146 V HN -0.313 7.894 8.190 0.027 0.000 0.449 147 A N -1.126 121.554 122.820 -0.234 0.000 1.883 147 A HA -0.293 nan 4.320 nan 0.000 0.217 147 A C 2.856 180.195 177.584 -0.407 0.000 1.186 147 A CA 3.345 54.983 52.037 -0.664 0.000 0.624 147 A CB -0.819 17.623 19.000 -0.930 0.000 0.822 147 A HN -0.385 7.653 8.150 -0.187 0.000 0.444 148 V N -1.533 118.263 119.914 -0.195 0.000 2.759 148 V HA -0.250 nan 4.120 nan 0.000 0.256 148 V C 1.029 177.132 176.094 0.016 0.000 1.080 148 V CA 3.424 65.685 62.300 -0.064 0.000 1.101 148 V CB -0.209 31.598 31.823 -0.026 0.000 0.698 148 V HN -0.330 7.758 8.190 -0.171 0.000 0.477 149 M N -4.871 114.751 119.600 0.037 0.000 2.441 149 M HA 0.141 nan 4.480 nan 0.000 0.244 149 M C 0.545 176.901 176.300 0.092 0.000 1.122 149 M CA -0.839 54.513 55.300 0.087 0.000 1.041 149 M CB -0.477 32.206 32.600 0.138 0.000 1.438 149 M HN -0.737 7.407 8.290 0.010 0.151 0.484 150 D N 1.808 122.267 120.400 0.099 0.000 2.619 150 D HA 0.062 nan 4.640 nan 0.000 0.224 150 D C 0.447 176.848 176.300 0.169 0.000 1.133 150 D CA -1.075 53.020 54.000 0.157 0.000 1.017 150 D CB -1.059 39.874 40.800 0.221 0.000 1.077 150 D HN -0.364 7.873 8.370 0.054 0.165 0.503 151 S N 5.222 120.984 115.700 0.103 0.000 2.400 151 S HA -0.306 nan 4.470 nan 0.000 0.232 151 S C 0.715 175.357 174.600 0.071 0.000 1.025 151 S CA 2.835 61.079 58.200 0.073 0.000 0.993 151 S CB 0.103 63.319 63.200 0.027 0.000 0.808 151 S HN -0.140 8.214 8.310 0.083 0.006 0.478 152 D N -3.031 117.415 120.400 0.076 0.000 2.368 152 D HA 0.093 nan 4.640 nan 0.000 0.218 152 D C -0.479 175.852 176.300 0.052 0.000 1.112 152 D CA -0.664 53.369 54.000 0.056 0.000 0.834 152 D CB -0.633 40.199 40.800 0.053 0.000 0.953 152 D HN -0.575 8.060 8.370 0.090 -0.211 0.505 153 T N -1.287 113.314 114.554 0.078 0.000 3.760 153 T HA -0.348 nan 4.350 nan 0.000 0.366 153 T C 0.709 175.429 174.700 0.032 0.000 0.761 153 T CA 1.072 63.192 62.100 0.033 0.000 1.887 153 T CB -2.390 66.412 68.868 -0.110 0.000 1.811 153 T HN -0.005 8.129 8.240 0.122 0.179 0.749 154 T N -3.862 110.742 114.554 0.082 0.000 3.088 154 T HA 0.053 nan 4.350 nan 0.000 0.259 154 T C 1.051 175.805 174.700 0.091 0.000 1.122 154 T CA -0.390 61.752 62.100 0.071 0.000 1.095 154 T CB 0.205 69.121 68.868 0.080 0.000 0.930 154 T HN -0.230 8.473 8.240 0.110 -0.397 0.508 155 G N 2.528 111.419 108.800 0.153 0.000 2.217 155 G HA2 -0.375 nan 3.960 nan 0.000 0.246 155 G HA3 -0.375 nan 3.960 nan 0.000 0.246 155 G C -1.344 173.647 174.900 0.151 0.000 0.990 155 G CA 0.403 45.617 45.100 0.190 0.000 0.627 155 G HN 0.285 9.038 8.290 0.183 -0.354 0.522 156 K N -2.086 118.392 120.400 0.129 0.000 2.439 156 K HA 0.458 nan 4.320 nan 0.000 0.260 156 K C -1.423 175.261 176.600 0.140 0.000 1.032 156 K CA -2.331 54.023 56.287 0.110 0.000 0.882 156 K CB 3.771 36.317 32.500 0.076 0.000 1.420 156 K HN -0.815 7.424 8.250 0.128 0.088 0.455 157 L N 0.482 121.800 121.223 0.159 0.000 2.264 157 L HA 0.305 nan 4.340 nan 0.000 0.289 157 L C -0.011 177.041 176.870 0.304 0.000 1.044 157 L CA -1.063 53.915 54.840 0.229 0.000 0.807 157 L CB 0.462 42.698 42.059 0.294 0.000 1.192 157 L HN 0.476 8.672 8.230 0.128 0.110 0.425 158 G N 1.976 110.935 108.800 0.265 0.000 2.563 158 G HA2 0.109 nan 3.960 nan 0.000 0.283 158 G HA3 0.109 nan 3.960 nan 0.000 0.283 158 G C -0.009 175.005 174.900 0.190 0.000 1.309 158 G CA -1.087 44.180 45.100 0.278 0.000 1.022 158 G HN 0.166 8.905 8.290 0.208 -0.324 0.501 159 F N 0.250 120.022 119.950 -0.295 0.000 2.065 159 F HA -0.401 nan 4.527 nan 0.000 0.298 159 F C 1.434 177.140 175.800 -0.156 0.000 1.112 159 F CA 4.119 61.676 58.000 -0.739 0.000 1.212 159 F CB 0.117 38.738 39.000 -0.632 0.000 0.975 159 F HN 0.443 8.801 8.300 0.098 0.000 0.476 160 E N -3.636 116.573 120.200 0.015 0.000 2.077 160 E HA -0.283 nan 4.350 nan 0.000 0.193 160 E C 2.742 179.344 176.600 0.004 0.000 0.989 160 E CA 3.708 60.096 56.400 -0.020 0.000 0.800 160 E CB -1.001 28.737 29.700 0.064 0.000 0.746 160 E HN 0.406 8.862 8.360 0.159 0.000 0.452 161 E N -0.042 120.206 120.200 0.080 0.000 2.072 161 E HA -0.275 nan 4.350 nan 0.000 0.191 161 E C 2.389 179.113 176.600 0.207 0.000 0.985 161 E CA 2.666 59.147 56.400 0.135 0.000 0.801 161 E CB -0.278 29.517 29.700 0.160 0.000 0.750 161 E HN -0.226 8.192 8.360 0.095 0.000 0.452 162 F N 0.584 120.591 119.950 0.095 0.000 2.206 162 F HA -0.272 nan 4.527 nan 0.000 0.298 162 F C 1.119 177.024 175.800 0.175 0.000 1.090 162 F CA 2.618 60.725 58.000 0.180 0.000 1.323 162 F CB 0.464 39.644 39.000 0.300 0.000 1.028 162 F HN 0.153 8.640 8.300 0.313 0.000 0.492 163 K N -0.048 120.304 120.400 -0.078 0.000 2.063 163 K HA -0.480 nan 4.320 nan 0.000 0.208 163 K C 1.982 178.381 176.600 -0.336 0.000 1.048 163 K CA 3.718 59.724 56.287 -0.467 0.000 0.928 163 K CB -0.274 31.787 32.500 -0.731 0.000 0.713 163 K HN 0.102 8.312 8.250 -0.067 0.000 0.442 164 Y N -0.300 119.842 120.300 -0.263 0.000 2.163 164 Y HA -0.373 nan 4.550 nan 0.000 0.288 164 Y C 1.832 177.596 175.900 -0.227 0.000 1.136 164 Y CA 3.506 61.478 58.100 -0.214 0.000 1.147 164 Y CB 0.178 38.565 38.460 -0.123 0.000 0.987 164 Y HN -0.579 7.714 8.280 0.023 0.000 0.509 165 L N -0.884 120.300 121.223 -0.067 0.000 2.017 165 L HA -0.395 nan 4.340 nan 0.000 0.208 165 L C 1.313 178.017 176.870 -0.277 0.000 1.073 165 L CA 3.442 58.201 54.840 -0.136 0.000 0.745 165 L CB -0.306 41.784 42.059 0.051 0.000 0.894 165 L HN -0.406 7.881 8.230 0.094 0.000 0.432 166 W N -1.573 119.388 121.300 -0.566 0.000 2.338 166 W HA -0.534 nan 4.660 nan 0.000 0.304 166 W C 1.483 177.735 176.519 -0.445 0.000 1.212 166 W CA 3.117 60.139 57.345 -0.537 0.000 1.264 166 W CB 0.042 29.102 29.460 -0.667 0.000 1.142 166 W HN 0.495 8.506 8.180 -0.282 0.000 0.512 167 N N -1.910 116.540 118.700 -0.417 0.000 2.244 167 N HA -0.321 nan 4.740 nan 0.000 0.183 167 N C 2.435 177.547 175.510 -0.662 0.000 1.016 167 N CA 3.249 56.001 53.050 -0.496 0.000 0.866 167 N CB -0.753 37.462 38.487 -0.452 0.000 0.980 167 N HN -0.339 7.819 8.380 -0.371 0.000 0.430 168 N N 1.349 119.525 118.700 -0.874 0.000 2.106 168 N HA -0.169 nan 4.740 nan 0.000 0.188 168 N C 2.098 176.825 175.510 -1.305 0.000 1.029 168 N CA 2.957 55.182 53.050 -1.375 0.000 0.848 168 N CB -0.073 37.345 38.487 -1.782 0.000 1.007 168 N HN -0.595 7.286 8.380 -0.814 0.011 0.423 169 I N -0.195 119.898 120.570 -0.796 0.000 2.208 169 I HA -0.560 nan 4.170 nan 0.000 0.245 169 I C 1.355 177.258 176.117 -0.356 0.000 1.097 169 I CA 4.278 65.337 61.300 -0.402 0.000 1.363 169 I CB -0.203 37.578 38.000 -0.366 0.000 1.051 169 I HN 0.193 7.969 8.210 -0.722 0.000 0.413 170 K N -1.700 118.378 120.400 -0.536 0.000 2.148 170 K HA -0.315 nan 4.320 nan 0.000 0.204 170 K C 2.010 178.478 176.600 -0.220 0.000 1.050 170 K CA 3.042 59.096 56.287 -0.388 0.000 0.942 170 K CB -0.695 31.543 32.500 -0.436 0.000 0.724 170 K HN -0.300 7.534 8.250 -0.679 0.009 0.446 171 K N 0.427 120.646 120.400 -0.302 0.000 2.062 171 K HA -0.236 nan 4.320 nan 0.000 0.205 171 K C 2.307 178.950 176.600 0.073 0.000 1.051 171 K CA 2.837 59.016 56.287 -0.180 0.000 0.941 171 K CB 0.097 32.389 32.500 -0.347 0.000 0.719 171 K HN -0.760 7.104 8.250 -0.476 0.101 0.440 172 W N -1.806 119.505 121.300 0.019 0.000 2.436 172 W HA -0.150 nan 4.660 nan 0.000 0.284 172 W C 2.301 179.011 176.519 0.318 0.000 1.225 172 W CA 1.095 58.544 57.345 0.172 0.000 1.271 172 W CB -0.670 28.851 29.460 0.101 0.000 1.114 172 W HN 0.315 8.365 8.180 -0.216 0.000 0.559 173 Q N 0.148 120.195 119.800 0.412 0.000 2.119 173 Q HA -0.385 nan 4.340 nan 0.000 0.201 173 Q C 2.057 178.204 176.000 0.245 0.000 0.972 173 Q CA 3.455 59.480 55.803 0.369 0.000 0.847 173 Q CB -0.324 28.501 28.738 0.145 0.000 0.903 173 Q HN -0.015 8.384 8.270 0.254 0.023 0.433 174 A N -0.280 122.650 122.820 0.183 0.000 1.898 174 A HA -0.240 nan 4.320 nan 0.000 0.216 174 A C 2.182 179.908 177.584 0.236 0.000 1.181 174 A CA 2.957 55.086 52.037 0.153 0.000 0.620 174 A CB -0.872 18.189 19.000 0.101 0.000 0.819 174 A HN -0.659 7.574 8.150 0.152 0.009 0.442 175 I N -1.210 119.561 120.570 0.335 0.000 2.226 175 I HA -0.580 nan 4.170 nan 0.000 0.245 175 I C 1.275 177.664 176.117 0.454 0.000 1.100 175 I CA 4.044 65.614 61.300 0.450 0.000 1.374 175 I CB -0.086 38.184 38.000 0.449 0.000 1.057 175 I HN -0.715 7.700 8.210 0.341 0.000 0.413 176 Y N 0.041 120.436 120.300 0.158 0.000 2.128 176 Y HA -0.627 nan 4.550 nan 0.000 0.284 176 Y C 1.473 177.372 175.900 -0.001 0.000 1.154 176 Y CA 4.334 62.361 58.100 -0.122 0.000 1.149 176 Y CB -0.017 38.309 38.460 -0.222 0.000 0.976 176 Y HN -0.260 8.303 8.280 0.472 0.000 0.505 177 K N -2.783 117.787 120.400 0.284 0.000 2.057 177 K HA -0.510 nan 4.320 nan 0.000 0.207 177 K C 1.952 178.581 176.600 0.049 0.000 1.049 177 K CA 2.953 59.330 56.287 0.150 0.000 0.931 177 K CB -0.223 32.345 32.500 0.114 0.000 0.714 177 K HN -0.616 7.822 8.250 0.313 0.000 0.440 178 Q N -1.437 118.405 119.800 0.069 0.000 2.124 178 Q HA -0.251 nan 4.340 nan 0.000 0.202 178 Q C 2.023 177.850 176.000 -0.288 0.000 0.977 178 Q CA 2.766 58.516 55.803 -0.088 0.000 0.850 178 Q CB 0.145 28.852 28.738 -0.051 0.000 0.901 178 Q HN -0.473 7.811 8.270 0.156 0.080 0.429 179 F N -5.602 114.315 119.950 -0.055 0.000 2.727 179 F HA 0.068 nan 4.527 nan 0.000 0.302 179 F C -0.195 175.511 175.800 -0.158 0.000 1.097 179 F CA 0.322 58.268 58.000 -0.090 0.000 1.330 179 F CB 0.908 39.871 39.000 -0.063 0.000 1.084 179 F HN -0.398 7.975 8.300 0.275 0.093 0.578 180 D N 1.880 122.226 120.400 -0.089 0.000 2.631 180 D HA 0.058 nan 4.640 nan 0.000 0.227 180 D C 0.613 176.856 176.300 -0.094 0.000 1.146 180 D CA -1.484 52.427 54.000 -0.150 0.000 1.009 180 D CB -1.315 39.354 40.800 -0.218 0.000 1.057 180 D HN -0.457 7.819 8.370 -0.078 0.047 0.509 181 V N -1.941 117.924 119.914 -0.081 0.000 2.913 181 V HA -0.125 nan 4.120 nan 0.000 0.260 181 V C 0.389 176.448 176.094 -0.058 0.000 1.098 181 V CA 2.028 64.281 62.300 -0.077 0.000 1.121 181 V CB -0.835 30.942 31.823 -0.077 0.000 0.714 181 V HN -0.384 7.790 8.190 -0.067 -0.025 0.487 182 D N -2.336 118.033 120.400 -0.053 0.000 2.363 182 D HA 0.038 nan 4.640 nan 0.000 0.214 182 D C 0.038 176.318 176.300 -0.034 0.000 1.093 182 D CA -1.322 52.654 54.000 -0.040 0.000 0.837 182 D CB 0.331 41.109 40.800 -0.036 0.000 0.948 182 D HN -0.558 7.896 8.370 -0.061 -0.120 0.507 183 R N -1.151 119.326 120.500 -0.039 0.000 3.322 183 R HA -0.308 nan 4.340 nan 0.000 0.253 183 R C 0.411 176.702 176.300 -0.015 0.000 0.987 183 R CA 0.685 56.770 56.100 -0.024 0.000 0.666 183 R CB -2.450 27.841 30.300 -0.015 0.000 1.072 183 R HN -0.204 7.862 8.270 -0.049 0.175 0.447 184 S N -1.518 114.167 115.700 -0.025 0.000 2.558 184 S HA -0.006 nan 4.470 nan 0.000 0.217 184 S C 0.995 175.602 174.600 0.011 0.000 0.975 184 S CA 0.516 58.709 58.200 -0.012 0.000 0.912 184 S CB 0.491 63.677 63.200 -0.023 0.000 0.776 184 S HN -0.350 8.370 8.310 -0.045 -0.436 0.526 185 G N 2.418 111.230 108.800 0.020 0.000 2.184 185 G HA2 -0.405 nan 3.960 nan 0.000 0.264 185 G HA3 -0.405 nan 3.960 nan 0.000 0.264 185 G C -2.054 172.946 174.900 0.167 0.000 0.975 185 G CA 0.394 45.553 45.100 0.098 0.000 0.642 185 G HN 0.250 8.834 8.290 -0.007 -0.298 0.536 186 T N -4.986 109.576 114.554 0.014 0.000 2.883 186 T HA 0.661 nan 4.350 nan 0.000 0.296 186 T C -1.104 173.446 174.700 -0.249 0.000 1.117 186 T CA -2.234 59.859 62.100 -0.010 0.000 1.006 186 T CB 3.278 72.171 68.868 0.042 0.000 1.191 186 T HN -0.810 7.333 8.240 -0.041 0.073 0.508 187 I N 2.025 122.428 120.570 -0.278 0.000 2.291 187 I HA 0.227 nan 4.170 nan 0.000 0.290 187 I C 0.379 176.427 176.117 -0.115 0.000 1.050 187 I CA -2.014 59.122 61.300 -0.273 0.000 1.245 187 I CB -1.035 36.799 38.000 -0.276 0.000 1.405 187 I HN 0.712 8.841 8.210 -0.136 0.000 0.478 188 G N 5.551 114.288 108.800 -0.105 0.000 2.599 188 G HA2 0.230 nan 3.960 nan 0.000 0.264 188 G HA3 0.230 nan 3.960 nan 0.000 0.264 188 G C 0.538 175.386 174.900 -0.087 0.000 1.200 188 G CA -1.048 44.009 45.100 -0.073 0.000 0.896 188 G HN 0.413 8.981 8.290 -0.121 -0.350 0.536 189 S N -0.206 115.448 115.700 -0.077 0.000 2.400 189 S HA -0.368 nan 4.470 nan 0.000 0.232 189 S C 0.982 175.507 174.600 -0.125 0.000 1.025 189 S CA 3.455 61.595 58.200 -0.101 0.000 0.993 189 S CB -0.279 62.878 63.200 -0.072 0.000 0.808 189 S HN 0.055 8.329 8.310 -0.059 0.000 0.478 190 S N 0.082 115.725 115.700 -0.094 0.000 2.461 190 S HA -0.124 nan 4.470 nan 0.000 0.228 190 S C 1.022 175.566 174.600 -0.093 0.000 1.005 190 S CA 1.623 59.769 58.200 -0.089 0.000 0.942 190 S CB -0.243 62.923 63.200 -0.057 0.000 0.776 190 S HN -0.263 7.983 8.310 -0.075 0.020 0.514 191 E N 1.191 121.337 120.200 -0.090 0.000 2.318 191 E HA -0.028 nan 4.350 nan 0.000 0.193 191 E C 1.532 178.062 176.600 -0.116 0.000 0.998 191 E CA 1.144 57.512 56.400 -0.054 0.000 0.859 191 E CB 0.258 29.928 29.700 -0.050 0.000 0.812 191 E HN -0.590 7.555 8.360 -0.095 0.159 0.492 192 L N 0.992 122.092 121.223 -0.206 0.000 1.989 192 L HA -0.223 nan 4.340 nan 0.000 0.211 192 L C -1.686 174.890 176.870 -0.489 0.000 1.071 192 L CA 5.912 60.550 54.840 -0.336 0.000 0.749 192 L CB -1.627 40.179 42.059 -0.421 0.000 0.890 192 L HN -0.462 7.654 8.230 -0.191 0.000 0.431 193 P HA -0.178 nan 4.420 nan 0.000 0.215 193 P C 1.791 178.872 177.300 -0.366 0.000 1.153 193 P CA 3.646 66.260 63.100 -0.811 0.000 0.853 193 P CB -0.933 30.289 31.700 -0.796 0.000 0.788 194 G N -3.871 104.772 108.800 -0.262 0.000 2.408 194 G HA2 -0.236 nan 3.960 nan 0.000 0.217 194 G HA3 -0.236 nan 3.960 nan 0.000 0.217 194 G C 0.806 175.244 174.900 -0.770 0.000 1.150 194 G CA 1.327 46.286 45.100 -0.234 0.000 0.776 194 G HN -0.162 7.993 8.290 -0.224 0.000 0.542 195 A N 2.004 124.345 122.820 -0.798 0.000 1.898 195 A HA -0.144 nan 4.320 nan 0.000 0.216 195 A C 2.081 179.560 177.584 -0.175 0.000 1.181 195 A CA 2.700 54.248 52.037 -0.815 0.000 0.620 195 A CB -0.571 18.334 19.000 -0.158 0.000 0.819 195 A HN -0.514 7.367 8.150 -0.447 0.000 0.442 196 F N -2.169 117.628 119.950 -0.255 0.000 2.146 196 F HA -0.323 nan 4.527 nan 0.000 0.298 196 F C 2.355 178.070 175.800 -0.141 0.000 1.096 196 F CA 1.863 59.797 58.000 -0.111 0.000 1.275 196 F CB -0.499 38.531 39.000 0.050 0.000 1.008 196 F HN 0.071 8.459 8.300 0.145 0.000 0.480 197 E N -0.643 119.520 120.200 -0.062 0.000 2.110 197 E HA -0.367 nan 4.350 nan 0.000 0.193 197 E C 2.929 179.386 176.600 -0.239 0.000 0.988 197 E CA 3.121 59.318 56.400 -0.339 0.000 0.804 197 E CB -0.323 29.241 29.700 -0.228 0.000 0.745 197 E HN 0.022 8.358 8.360 -0.039 0.000 0.458 198 A N -0.395 122.315 122.820 -0.184 0.000 1.969 198 A HA -0.138 nan 4.320 nan 0.000 0.218 198 A C 1.047 178.608 177.584 -0.038 0.000 1.169 198 A CA 2.577 54.577 52.037 -0.061 0.000 0.635 198 A CB -0.717 18.240 19.000 -0.072 0.000 0.810 198 A HN -0.170 7.712 8.150 -0.298 0.090 0.445 199 A N -4.631 118.140 122.820 -0.081 0.000 2.167 199 A HA -0.031 nan 4.320 nan 0.000 0.214 199 A C -0.097 177.297 177.584 -0.317 0.000 1.151 199 A CA 0.057 52.061 52.037 -0.055 0.000 0.735 199 A CB 0.285 19.228 19.000 -0.094 0.000 0.802 199 A HN -0.457 7.484 8.150 -0.116 0.140 0.467 200 G N -4.188 104.383 108.800 -0.381 0.000 2.148 200 G HA2 -0.236 nan 3.960 nan 0.000 0.203 200 G HA3 -0.236 nan 3.960 nan 0.000 0.203 200 G C -0.543 173.899 174.900 -0.764 0.000 0.993 200 G CA -0.128 44.657 45.100 -0.525 0.000 0.661 200 G HN -0.358 7.562 8.290 -0.274 0.205 0.518 201 F N 1.134 120.873 119.950 -0.353 0.000 2.347 201 F HA 0.229 nan 4.527 nan 0.000 0.366 201 F C -1.225 174.411 175.800 -0.274 0.000 1.107 201 F CA -1.544 56.257 58.000 -0.332 0.000 1.058 201 F CB 0.668 39.482 39.000 -0.309 0.000 1.236 201 F HN -0.339 7.761 8.300 -0.333 0.000 0.456 202 H N 4.602 123.742 119.070 0.117 0.000 2.724 202 H HA 0.232 nan 4.556 nan 0.000 0.278 202 H C -0.932 174.457 175.328 0.103 0.000 1.159 202 H CA -0.038 56.094 56.048 0.141 0.000 1.254 202 H CB -0.759 29.048 29.762 0.075 0.000 1.412 202 H HN 0.432 8.779 8.280 0.113 0.000 0.488 203 L N 6.219 127.464 121.223 0.037 0.000 2.687 203 L HA 0.276 nan 4.340 nan 0.000 0.252 203 L C -0.358 176.366 176.870 -0.243 0.000 1.115 203 L CA -0.921 53.772 54.840 -0.244 0.000 0.893 203 L CB 1.522 43.164 42.059 -0.695 0.000 1.670 203 L HN -0.237 8.051 8.230 0.097 0.000 0.531 204 N N -2.205 116.320 118.700 -0.292 0.000 2.653 204 N HA 0.167 nan 4.740 nan 0.000 0.294 204 N C 0.059 175.578 175.510 0.015 0.000 1.305 204 N CA -1.432 51.592 53.050 -0.043 0.000 0.827 204 N CB 1.382 39.881 38.487 0.020 0.000 1.415 204 N HN -0.250 7.932 8.380 -0.330 0.000 0.546 205 E N -0.651 119.650 120.200 0.168 0.000 2.118 205 E HA -0.333 nan 4.350 nan 0.000 0.195 205 E C 2.013 178.696 176.600 0.138 0.000 0.992 205 E CA 3.453 59.976 56.400 0.205 0.000 0.804 205 E CB -0.516 29.273 29.700 0.148 0.000 0.741 205 E HN 0.632 9.080 8.360 0.148 0.000 0.458 206 H N -0.633 118.449 119.070 0.020 0.000 2.357 206 H HA -0.180 nan 4.556 nan 0.000 0.301 206 H C 2.326 177.641 175.328 -0.022 0.000 1.082 206 H CA 3.144 59.192 56.048 -0.000 0.000 1.342 206 H CB 0.088 29.843 29.762 -0.012 0.000 1.389 206 H HN -0.195 8.247 8.280 0.190 -0.048 0.511 207 L N -1.281 119.876 121.223 -0.110 0.000 2.109 207 L HA -0.394 nan 4.340 nan 0.000 0.207 207 L C 2.160 178.921 176.870 -0.181 0.000 1.086 207 L CA 3.073 57.798 54.840 -0.192 0.000 0.760 207 L CB -0.091 41.846 42.059 -0.203 0.000 0.910 207 L HN 0.340 8.939 8.230 -0.030 -0.387 0.437 208 Y N -1.219 119.029 120.300 -0.087 0.000 2.224 208 Y HA -0.465 nan 4.550 nan 0.000 0.289 208 Y C 2.437 178.248 175.900 -0.147 0.000 1.146 208 Y CA 3.259 61.273 58.100 -0.144 0.000 1.182 208 Y CB -0.965 37.411 38.460 -0.139 0.000 0.983 208 Y HN 0.241 8.431 8.280 -0.150 0.000 0.524 209 S N -0.403 115.303 115.700 0.010 0.000 2.383 209 S HA -0.320 nan 4.470 nan 0.000 0.227 209 S C 1.760 176.306 174.600 -0.089 0.000 1.026 209 S CA 3.767 61.938 58.200 -0.048 0.000 0.981 209 S CB -0.397 62.765 63.200 -0.063 0.000 0.818 209 S HN -0.186 8.119 8.310 0.010 0.012 0.472 210 M N 2.571 122.076 119.600 -0.158 0.000 2.175 210 M HA -0.287 nan 4.480 nan 0.000 0.264 210 M C 1.457 177.742 176.300 -0.026 0.000 1.063 210 M CA 3.575 58.796 55.300 -0.131 0.000 1.119 210 M CB 0.011 32.495 32.600 -0.194 0.000 1.377 210 M HN -0.634 7.441 8.290 -0.222 0.081 0.415 211 I N -0.204 120.371 120.570 0.008 0.000 2.163 211 I HA -0.445 nan 4.170 nan 0.000 0.243 211 I C 2.185 178.387 176.117 0.141 0.000 1.085 211 I CA 2.833 64.206 61.300 0.121 0.000 1.347 211 I CB -1.345 36.669 38.000 0.023 0.000 1.044 211 I HN -0.131 8.057 8.210 -0.037 0.000 0.408 212 I N -1.051 119.539 120.570 0.033 0.000 2.315 212 I HA -0.555 nan 4.170 nan 0.000 0.248 212 I C 2.525 178.653 176.117 0.018 0.000 1.117 212 I CA 4.214 65.526 61.300 0.019 0.000 1.404 212 I CB -0.525 37.461 38.000 -0.024 0.000 1.071 212 I HN -0.294 7.916 8.210 -0.000 0.000 0.419 213 R N -0.603 119.894 120.500 -0.005 0.000 2.092 213 R HA -0.270 nan 4.340 nan 0.000 0.231 213 R C 1.718 177.989 176.300 -0.048 0.000 1.119 213 R CA 3.187 59.271 56.100 -0.026 0.000 0.970 213 R CB 0.020 30.296 30.300 -0.040 0.000 0.864 213 R HN -0.409 7.766 8.270 -0.012 0.089 0.440 214 R N -2.312 118.151 120.500 -0.062 0.000 2.128 214 R HA -0.053 nan 4.340 nan 0.000 0.211 214 R C 1.480 177.585 176.300 -0.324 0.000 1.067 214 R CA 1.712 57.681 56.100 -0.218 0.000 1.010 214 R CB 0.560 30.668 30.300 -0.319 0.000 0.922 214 R HN -0.438 7.741 8.270 -0.007 0.087 0.457 215 Y N -4.284 116.001 120.300 -0.024 0.000 2.507 215 Y HA 0.113 nan 4.550 nan 0.000 0.263 215 Y C -0.504 175.396 175.900 -0.000 0.000 1.093 215 Y CA 1.186 59.279 58.100 -0.011 0.000 1.285 215 Y CB 1.155 39.614 38.460 -0.001 0.000 1.115 215 Y HN 0.114 8.385 8.280 0.160 0.105 0.533 216 S N -1.333 114.438 115.700 0.118 0.000 2.693 216 S HA 0.122 nan 4.470 nan 0.000 0.276 216 S C -0.515 174.105 174.600 0.033 0.000 1.192 216 S CA -0.282 57.961 58.200 0.071 0.000 0.994 216 S CB 1.386 64.611 63.200 0.041 0.000 1.012 216 S HN -0.596 7.664 8.310 0.097 0.108 0.550 217 D N 0.517 120.934 120.400 0.027 0.000 2.478 217 D HA 0.074 nan 4.640 nan 0.000 0.274 217 D C 1.793 178.095 176.300 0.004 0.000 1.234 217 D CA -1.122 52.886 54.000 0.013 0.000 1.069 217 D CB 0.431 41.241 40.800 0.017 0.000 1.113 217 D HN 0.168 8.451 8.370 0.033 0.107 0.571 218 E N -2.022 118.178 120.200 0.000 0.000 2.153 218 E HA -0.253 nan 4.350 nan 0.000 0.194 218 E C 0.921 177.519 176.600 -0.003 0.000 0.988 218 E CA 2.143 58.541 56.400 -0.003 0.000 0.811 218 E CB -1.044 28.655 29.700 -0.003 0.000 0.746 218 E HN 0.494 8.855 8.360 0.001 0.000 0.466 219 G N -1.733 107.066 108.800 -0.001 0.000 2.848 219 G HA2 -0.051 nan 3.960 nan 0.000 0.208 219 G HA3 -0.051 nan 3.960 nan 0.000 0.208 219 G C -0.071 174.824 174.900 -0.007 0.000 1.152 219 G CA -0.600 44.498 45.100 -0.004 0.000 0.789 219 G HN -0.512 7.907 8.290 0.002 -0.128 0.531 220 G N -0.508 108.289 108.800 -0.005 0.000 2.137 220 G HA2 -0.372 nan 3.960 nan 0.000 0.237 220 G HA3 -0.372 nan 3.960 nan 0.000 0.237 220 G C -1.072 173.823 174.900 -0.009 0.000 1.002 220 G CA -0.112 44.982 45.100 -0.010 0.000 0.702 220 G HN -0.322 7.835 8.290 -0.001 0.133 0.515 221 N N -0.535 118.168 118.700 0.004 0.000 2.443 221 N HA 0.337 nan 4.740 nan 0.000 0.295 221 N C -1.993 173.543 175.510 0.044 0.000 1.076 221 N CA -0.399 52.657 53.050 0.011 0.000 0.919 221 N CB 2.334 40.828 38.487 0.012 0.000 1.176 221 N HN -0.074 8.613 8.380 0.007 -0.303 0.487 222 M N 3.180 122.819 119.600 0.065 0.000 2.125 222 M HA 0.315 nan 4.480 nan 0.000 0.321 222 M C -2.213 174.206 176.300 0.197 0.000 0.983 222 M CA -1.273 54.108 55.300 0.136 0.000 0.934 222 M CB 2.726 35.433 32.600 0.178 0.000 1.542 222 M HN 0.295 8.497 8.290 0.034 0.108 0.424 223 D N 6.504 127.018 120.400 0.189 0.000 2.414 223 D HA 0.119 nan 4.640 nan 0.000 0.251 223 D C 0.169 176.645 176.300 0.292 0.000 1.252 223 D CA -0.939 53.205 54.000 0.240 0.000 0.999 223 D CB 0.571 41.451 40.800 0.133 0.000 1.093 223 D HN 0.071 8.525 8.370 0.140 0.000 0.515 224 F N -0.300 119.647 119.950 -0.005 0.000 2.095 224 F HA -0.392 nan 4.527 nan 0.000 0.298 224 F C 0.799 176.496 175.800 -0.171 0.000 1.104 224 F CA 4.196 62.016 58.000 -0.300 0.000 1.232 224 F CB 0.527 39.226 39.000 -0.502 0.000 0.987 224 F HN 0.124 8.590 8.300 0.276 0.000 0.475 225 D N -2.723 117.426 120.400 -0.418 0.000 2.144 225 D HA -0.393 nan 4.640 nan 0.000 0.199 225 D C 2.087 178.192 176.300 -0.325 0.000 0.984 225 D CA 3.276 56.758 54.000 -0.864 0.000 0.834 225 D CB -0.925 39.160 40.800 -1.192 0.000 0.955 225 D HN -0.268 7.959 8.370 -0.237 0.000 0.465 226 N N 0.501 119.137 118.700 -0.107 0.000 2.142 226 N HA -0.223 nan 4.740 nan 0.000 0.186 226 N C 1.969 177.513 175.510 0.058 0.000 1.023 226 N CA 3.079 56.166 53.050 0.062 0.000 0.852 226 N CB -0.107 38.467 38.487 0.145 0.000 0.998 226 N HN -0.687 7.846 8.380 -0.089 -0.206 0.424 227 F N 2.167 122.059 119.950 -0.096 0.000 2.102 227 F HA -0.306 nan 4.527 nan 0.000 0.298 227 F C 1.453 177.096 175.800 -0.262 0.000 1.105 227 F CA 3.754 61.696 58.000 -0.096 0.000 1.239 227 F CB 0.404 39.467 39.000 0.104 0.000 0.991 227 F HN -0.191 8.235 8.300 0.210 0.000 0.474 228 I N -1.822 118.652 120.570 -0.160 0.000 2.226 228 I HA -0.503 nan 4.170 nan 0.000 0.245 228 I C 2.139 178.170 176.117 -0.144 0.000 1.100 228 I CA 2.037 63.232 61.300 -0.176 0.000 1.374 228 I CB -1.633 36.318 38.000 -0.083 0.000 1.057 228 I HN 0.038 8.146 8.210 -0.168 0.000 0.413 229 S N 0.263 115.920 115.700 -0.072 0.000 2.370 229 S HA -0.304 nan 4.470 nan 0.000 0.226 229 S C 2.226 176.718 174.600 -0.180 0.000 1.033 229 S CA 3.883 62.072 58.200 -0.018 0.000 1.011 229 S CB -0.250 62.998 63.200 0.081 0.000 0.852 229 S HN -0.119 8.150 8.310 -0.068 0.000 0.457 230 C N 1.597 120.629 119.300 -0.448 0.000 2.446 230 C HA -0.143 nan 4.460 nan 0.000 0.277 230 C C 1.873 176.412 174.990 -0.752 0.000 1.275 230 C CA 3.450 61.953 59.018 -0.858 0.000 1.727 230 C CB -1.867 25.095 27.740 -1.297 0.000 2.010 230 C HN -0.227 7.771 8.230 -0.388 0.000 0.486 231 L N -0.013 120.652 121.223 -0.931 0.000 2.093 231 L HA -0.244 nan 4.340 nan 0.000 0.208 231 L C 2.343 178.723 176.870 -0.815 0.000 1.085 231 L CA 2.771 56.839 54.840 -1.287 0.000 0.755 231 L CB -0.780 40.078 42.059 -2.001 0.000 0.904 231 L HN -0.254 7.438 8.230 -0.897 0.000 0.435 232 V N -0.255 119.451 119.914 -0.347 0.000 2.332 232 V HA -0.520 nan 4.120 nan 0.000 0.248 232 V C 2.244 178.338 176.094 0.000 0.000 1.055 232 V CA 4.718 67.063 62.300 0.075 0.000 1.038 232 V CB -0.789 31.119 31.823 0.141 0.000 0.651 232 V HN 0.064 8.042 8.190 -0.353 0.000 0.450 233 R N -0.687 119.748 120.500 -0.108 0.000 2.073 233 R HA -0.268 nan 4.340 nan 0.000 0.229 233 R C 2.144 178.379 176.300 -0.107 0.000 1.120 233 R CA 3.188 59.245 56.100 -0.072 0.000 0.967 233 R CB -0.011 30.257 30.300 -0.052 0.000 0.862 233 R HN -0.719 7.446 8.270 -0.176 0.000 0.436 234 L N -0.680 120.378 121.223 -0.274 0.000 2.017 234 L HA -0.351 nan 4.340 nan 0.000 0.208 234 L C 1.327 178.152 176.870 -0.076 0.000 1.073 234 L CA 3.313 57.963 54.840 -0.316 0.000 0.745 234 L CB -0.354 41.258 42.059 -0.745 0.000 0.894 234 L HN 0.047 8.041 8.230 -0.393 0.000 0.432 235 D N -1.254 119.101 120.400 -0.075 0.000 2.117 235 D HA -0.360 nan 4.640 nan 0.000 0.197 235 D C 1.990 178.479 176.300 0.315 0.000 0.987 235 D CA 3.756 57.956 54.000 0.333 0.000 0.829 235 D CB -0.006 41.097 40.800 0.506 0.000 0.961 235 D HN -0.027 8.183 8.370 -0.268 0.000 0.460 236 A N -0.851 122.088 122.820 0.198 0.000 1.930 236 A HA -0.177 nan 4.320 nan 0.000 0.217 236 A C 2.397 180.063 177.584 0.136 0.000 1.175 236 A CA 3.051 55.183 52.037 0.157 0.000 0.627 236 A CB -0.460 18.602 19.000 0.105 0.000 0.815 236 A HN -0.332 7.830 8.150 0.140 0.072 0.443 237 M N -1.974 117.684 119.600 0.096 0.000 2.254 237 M HA -0.220 nan 4.480 nan 0.000 0.265 237 M C 2.356 178.698 176.300 0.069 0.000 1.066 237 M CA 1.398 56.726 55.300 0.046 0.000 1.123 237 M CB -1.058 31.514 32.600 -0.047 0.000 1.388 237 M HN 0.099 8.344 8.290 0.071 0.088 0.425 238 F N 0.257 120.269 119.950 0.102 0.000 2.163 238 F HA -0.365 nan 4.527 nan 0.000 0.297 238 F C 1.928 177.839 175.800 0.185 0.000 1.094 238 F CA 4.789 62.877 58.000 0.147 0.000 1.290 238 F CB -0.362 38.758 39.000 0.201 0.000 1.017 238 F HN 0.128 8.612 8.300 0.333 0.016 0.483 239 R N -1.171 119.540 120.500 0.351 0.000 2.092 239 R HA -0.403 nan 4.340 nan 0.000 0.231 239 R C 2.285 178.690 176.300 0.176 0.000 1.119 239 R CA 3.514 59.752 56.100 0.230 0.000 0.970 239 R CB -0.312 30.082 30.300 0.157 0.000 0.864 239 R HN -0.054 8.430 8.270 0.356 0.000 0.440 240 A N -0.494 122.424 122.820 0.163 0.000 1.898 240 A HA -0.190 nan 4.320 nan 0.000 0.216 240 A C 1.884 179.548 177.584 0.133 0.000 1.181 240 A CA 2.824 54.934 52.037 0.121 0.000 0.620 240 A CB -0.731 18.332 19.000 0.105 0.000 0.819 240 A HN -0.125 8.129 8.150 0.172 0.000 0.442 241 F N -0.466 119.512 119.950 0.046 0.000 2.113 241 F HA -0.372 nan 4.527 nan 0.000 0.297 241 F C 1.364 177.199 175.800 0.058 0.000 1.103 241 F CA 3.200 61.221 58.000 0.035 0.000 1.248 241 F CB 0.476 39.469 39.000 -0.012 0.000 0.999 241 F HN -0.588 7.899 8.300 0.311 0.000 0.475 242 K N -1.238 119.376 120.400 0.357 0.000 2.063 242 K HA -0.367 nan 4.320 nan 0.000 0.208 242 K C 2.378 179.032 176.600 0.089 0.000 1.048 242 K CA 2.685 59.124 56.287 0.252 0.000 0.928 242 K CB -0.417 32.233 32.500 0.250 0.000 0.713 242 K HN -0.203 8.295 8.250 0.412 0.000 0.442 243 S N -1.669 114.068 115.700 0.061 0.000 2.453 243 S HA -0.110 nan 4.470 nan 0.000 0.231 243 S C 1.028 175.608 174.600 -0.034 0.000 1.005 243 S CA 2.689 60.900 58.200 0.017 0.000 0.949 243 S CB 0.087 63.302 63.200 0.025 0.000 0.774 243 S HN -0.326 8.030 8.310 0.095 0.012 0.510 244 L N -0.402 120.764 121.223 -0.095 0.000 2.529 244 L HA 0.045 nan 4.340 nan 0.000 0.223 244 L C 0.434 177.177 176.870 -0.213 0.000 1.113 244 L CA 0.806 55.555 54.840 -0.152 0.000 0.861 244 L CB -0.006 41.935 42.059 -0.196 0.000 1.012 244 L HN -0.698 7.325 8.230 -0.099 0.148 0.461 245 D N -0.620 119.643 120.400 -0.229 0.000 2.741 245 D HA 0.083 nan 4.640 nan 0.000 0.233 245 D C 0.586 176.849 176.300 -0.062 0.000 1.160 245 D CA -1.358 52.531 54.000 -0.184 0.000 1.003 245 D CB -1.218 39.492 40.800 -0.151 0.000 1.064 245 D HN -0.428 7.670 8.370 -0.182 0.163 0.503 246 K N 1.910 122.275 120.400 -0.059 0.000 2.009 246 K HA -0.239 nan 4.320 nan 0.000 0.210 246 K C 0.907 177.500 176.600 -0.012 0.000 1.049 246 K CA 2.380 58.651 56.287 -0.027 0.000 0.929 246 K CB -0.414 32.069 32.500 -0.029 0.000 0.714 246 K HN -0.294 7.847 8.250 -0.083 0.059 0.440 247 D N -4.063 116.328 120.400 -0.015 0.000 2.363 247 D HA -0.004 nan 4.640 nan 0.000 0.220 247 D C 0.479 176.786 176.300 0.013 0.000 0.994 247 D CA 0.087 54.086 54.000 -0.002 0.000 0.890 247 D CB 0.062 40.859 40.800 -0.005 0.000 0.906 247 D HN -0.165 8.188 8.370 -0.029 0.000 0.530 248 G N -0.893 107.920 108.800 0.022 0.000 2.221 248 G HA2 -0.360 nan 3.960 nan 0.000 0.265 248 G HA3 -0.360 nan 3.960 nan 0.000 0.265 248 G C 0.655 175.586 174.900 0.052 0.000 1.041 248 G CA 0.619 45.747 45.100 0.046 0.000 0.807 248 G HN -0.369 7.962 8.290 0.012 -0.034 0.502 249 T N -3.604 110.979 114.554 0.048 0.000 3.060 249 T HA 0.177 nan 4.350 nan 0.000 0.249 249 T C 1.261 176.014 174.700 0.088 0.000 1.079 249 T CA -0.947 61.184 62.100 0.051 0.000 1.013 249 T CB 0.426 69.312 68.868 0.029 0.000 0.975 249 T HN -0.324 8.100 8.240 0.033 -0.165 0.518 250 G N 2.274 111.160 108.800 0.144 0.000 2.162 250 G HA2 -0.385 nan 3.960 nan 0.000 0.260 250 G HA3 -0.385 nan 3.960 nan 0.000 0.260 250 G C -0.692 174.401 174.900 0.323 0.000 0.976 250 G CA 0.085 45.338 45.100 0.255 0.000 0.655 250 G HN -0.351 8.347 8.290 0.131 -0.329 0.533 251 Q N -0.973 118.927 119.800 0.166 0.000 2.347 251 Q HA 0.335 nan 4.340 nan 0.000 0.271 251 Q C -1.406 174.556 176.000 -0.064 0.000 1.064 251 Q CA -1.142 54.727 55.803 0.110 0.000 0.800 251 Q CB 3.746 32.517 28.738 0.054 0.000 1.304 251 Q HN -0.615 7.650 8.270 0.089 0.058 0.438 252 I N -1.599 118.891 120.570 -0.132 0.000 2.740 252 I HA 0.396 nan 4.170 nan 0.000 0.303 252 I C -0.991 175.061 176.117 -0.107 0.000 1.044 252 I CA -1.473 59.688 61.300 -0.232 0.000 1.064 252 I CB 1.955 39.662 38.000 -0.489 0.000 1.249 252 I HN -0.061 8.138 8.210 -0.018 0.000 0.433 253 Q N 2.671 122.416 119.800 -0.091 0.000 2.322 253 Q HA 0.205 nan 4.340 nan 0.000 0.265 253 Q C -1.652 174.323 176.000 -0.043 0.000 0.985 253 Q CA -0.620 55.148 55.803 -0.057 0.000 0.849 253 Q CB 1.360 30.071 28.738 -0.046 0.000 1.274 253 Q HN 0.161 8.366 8.270 -0.107 0.000 0.449 254 V N 3.631 123.528 119.914 -0.028 0.000 2.577 254 V HA 0.318 nan 4.120 nan 0.000 0.303 254 V C -1.377 174.726 176.094 0.014 0.000 1.042 254 V CA -1.302 61.008 62.300 0.017 0.000 0.872 254 V CB 1.510 33.384 31.823 0.086 0.000 0.998 254 V HN 0.229 8.391 8.190 -0.047 0.000 0.423 255 N N 6.576 125.299 118.700 0.038 0.000 2.445 255 N HA 0.143 nan 4.740 nan 0.000 0.264 255 N C 0.942 176.510 175.510 0.097 0.000 1.227 255 N CA -0.657 52.415 53.050 0.037 0.000 0.963 255 N CB 1.733 40.236 38.487 0.027 0.000 1.188 255 N HN -0.054 8.649 8.380 0.041 -0.298 0.491 256 I N 0.393 121.012 120.570 0.082 0.000 2.248 256 I HA -0.478 nan 4.170 nan 0.000 0.248 256 I C 0.997 177.224 176.117 0.183 0.000 1.107 256 I CA 2.797 64.187 61.300 0.149 0.000 1.373 256 I CB 0.093 38.147 38.000 0.090 0.000 1.055 256 I HN 0.408 8.642 8.210 0.040 0.000 0.418 257 Q N -0.952 118.916 119.800 0.113 0.000 2.046 257 Q HA -0.351 nan 4.340 nan 0.000 0.200 257 Q C 2.362 178.419 176.000 0.095 0.000 0.975 257 Q CA 3.053 58.908 55.803 0.085 0.000 0.836 257 Q CB -0.617 28.151 28.738 0.050 0.000 0.896 257 Q HN -0.331 8.106 8.270 0.086 -0.116 0.428 258 E N 0.341 120.607 120.200 0.109 0.000 2.077 258 E HA -0.369 nan 4.350 nan 0.000 0.193 258 E C 1.970 178.666 176.600 0.160 0.000 0.989 258 E CA 2.659 59.124 56.400 0.107 0.000 0.800 258 E CB -0.305 29.455 29.700 0.099 0.000 0.746 258 E HN -0.550 8.156 8.360 0.102 -0.285 0.452 259 W N 0.538 121.845 121.300 0.011 0.000 2.335 259 W HA -0.401 nan 4.660 nan 0.000 0.311 259 W C 1.709 178.243 176.519 0.025 0.000 1.213 259 W CA 3.050 60.405 57.345 0.017 0.000 1.274 259 W CB 0.409 29.877 29.460 0.012 0.000 1.148 259 W HN 0.268 8.651 8.180 0.339 0.000 0.498 260 L N -3.073 118.159 121.223 0.014 0.000 2.083 260 L HA -0.576 nan 4.340 nan 0.000 0.209 260 L C 2.439 179.245 176.870 -0.108 0.000 1.083 260 L CA 3.076 57.849 54.840 -0.112 0.000 0.752 260 L CB -0.542 41.529 42.059 0.019 0.000 0.899 260 L HN 0.027 8.379 8.230 0.204 0.000 0.433 261 Q N -0.923 118.856 119.800 -0.035 0.000 2.079 261 Q HA -0.313 nan 4.340 nan 0.000 0.200 261 Q C 3.012 179.008 176.000 -0.007 0.000 0.974 261 Q CA 3.254 59.052 55.803 -0.010 0.000 0.840 261 Q CB -0.022 28.721 28.738 0.007 0.000 0.898 261 Q HN -0.381 7.817 8.270 0.007 0.076 0.430 262 L N -2.426 118.764 121.223 -0.054 0.000 2.093 262 L HA -0.321 nan 4.340 nan 0.000 0.208 262 L C 1.560 178.332 176.870 -0.163 0.000 1.085 262 L CA 2.868 57.668 54.840 -0.067 0.000 0.755 262 L CB 0.179 42.213 42.059 -0.041 0.000 0.904 262 L HN -0.005 8.195 8.230 -0.050 0.000 0.435 263 T N -5.698 108.647 114.554 -0.349 0.000 3.009 263 T HA -0.008 nan 4.350 nan 0.000 0.258 263 T C 2.596 177.164 174.700 -0.220 0.000 1.063 263 T CA 2.224 64.084 62.100 -0.400 0.000 1.139 263 T CB 0.550 68.944 68.868 -0.790 0.000 0.890 263 T HN -0.335 7.643 8.240 -0.438 0.000 0.471 264 M N 1.310 120.821 119.600 -0.149 0.000 2.394 264 M HA 0.020 nan 4.480 nan 0.000 0.266 264 M C 1.133 177.465 176.300 0.054 0.000 1.098 264 M CA 0.520 55.791 55.300 -0.048 0.000 1.149 264 M CB -0.357 32.226 32.600 -0.029 0.000 1.369 264 M HN -0.102 8.087 8.290 -0.168 0.000 0.450 265 Y N 3.267 123.524 120.300 -0.072 0.000 2.767 265 Y HA -0.047 nan 4.550 nan 0.000 0.354 265 Y C -1.732 174.150 175.900 -0.030 0.000 1.292 265 Y CA -0.842 57.236 58.100 -0.037 0.000 1.749 265 Y CB -1.445 37.001 38.460 -0.024 0.000 1.841 265 Y HN -0.540 7.811 8.280 0.118 0.000 0.454 266 S N 0.000 115.597 115.700 -0.172 0.000 2.498 266 S HA 0.000 nan 4.470 nan 0.000 0.327 266 S CA 0.000 58.098 58.200 -0.171 0.000 1.107 266 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 266 S HN 0.000 8.190 8.310 -0.109 0.055 0.517