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 2b1l_1_A DATA FIRST_RESID 57 DATA SEQUENCE MQFYQADVLT QGKPVLLNVW ATWCPTCRAE HQYLNQLSAQ GIRVVGMNYK DATA SEQUENCE DDRQKAISWL KELGNPYALS LFDGDGMLGL DLGVYGAPET FLIDGNGIIR DATA SEQUENCE YRHAGDLNPR VWEEEIKPLW EKYSKEAA 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 57 M HA 0.000 nan 4.480 nan 0.000 0.227 57 M C 0.000 176.360 176.300 0.101 0.000 1.140 57 M CA 0.000 55.352 55.300 0.087 0.000 0.988 57 M CB 0.000 32.675 32.600 0.124 0.000 1.302 58 Q N 3.111 122.948 119.800 0.061 0.000 2.356 58 Q HA 0.745 5.091 4.340 0.009 0.000 0.270 58 Q C -2.273 173.650 176.000 -0.130 0.000 1.058 58 Q CA -0.211 55.576 55.803 -0.026 0.000 0.802 58 Q CB 1.929 30.594 28.738 -0.123 0.000 1.303 58 Q HN 0.611 nan 8.270 nan 0.000 0.444 59 F N 2.578 122.391 119.950 -0.228 0.000 2.480 59 F HA 0.576 5.107 4.527 0.008 0.000 0.329 59 F C -0.925 174.712 175.800 -0.271 0.000 1.091 59 F CA -0.383 57.552 58.000 -0.107 0.000 0.972 59 F CB 1.385 40.359 39.000 -0.043 0.000 1.150 59 F HN 0.475 nan 8.300 nan 0.000 0.467 60 Y N 1.319 121.685 120.300 0.110 0.000 2.425 60 Y HA 0.387 4.941 4.550 0.007 0.000 0.344 60 Y C -0.164 175.774 175.900 0.064 0.000 0.969 60 Y CA -1.245 56.895 58.100 0.067 0.000 1.052 60 Y CB 1.391 39.856 38.460 0.009 0.000 1.215 60 Y HN 0.384 nan 8.280 nan 0.000 0.451 61 Q N 1.167 121.086 119.800 0.199 0.000 2.340 61 Q HA 0.300 4.645 4.340 0.009 0.000 0.249 61 Q C 0.895 176.957 176.000 0.104 0.000 0.957 61 Q CA 0.318 56.194 55.803 0.122 0.000 0.882 61 Q CB 1.691 30.479 28.738 0.084 0.000 1.235 61 Q HN 1.007 nan 8.270 nan 0.000 0.439 62 A N 3.086 125.941 122.820 0.058 0.000 1.940 62 A HA -0.229 4.096 4.320 0.009 0.000 0.219 62 A C 1.453 179.051 177.584 0.024 0.000 1.176 62 A CA 2.073 54.124 52.037 0.023 0.000 0.631 62 A CB -0.404 18.596 19.000 0.001 0.000 0.814 62 A HN 0.893 nan 8.150 nan 0.000 0.446 63 D N -0.075 120.344 120.400 0.032 0.000 2.218 63 D HA -0.107 4.538 4.640 0.009 0.000 0.204 63 D C 1.736 178.061 176.300 0.042 0.000 0.976 63 D CA 1.480 55.498 54.000 0.029 0.000 0.853 63 D CB -0.587 40.229 40.800 0.027 0.000 0.939 63 D HN 0.282 nan 8.370 nan 0.000 0.481 64 V N 1.105 121.059 119.914 0.066 0.000 2.515 64 V HA -0.184 3.941 4.120 0.009 0.000 0.250 64 V C 2.683 178.816 176.094 0.065 0.000 1.058 64 V CA 0.979 63.332 62.300 0.088 0.000 1.064 64 V CB -0.406 31.512 31.823 0.157 0.000 0.675 64 V HN 0.193 nan 8.190 nan 0.000 0.461 65 L N 0.288 121.532 121.223 0.036 0.000 2.095 65 L HA -0.091 4.254 4.340 0.009 0.000 0.204 65 L C 2.739 179.615 176.870 0.010 0.000 1.080 65 L CA 1.957 56.789 54.840 -0.012 0.000 0.759 65 L CB -1.074 40.951 42.059 -0.057 0.000 0.914 65 L HN 0.536 nan 8.230 nan 0.000 0.439 66 T N -3.974 110.588 114.554 0.014 0.000 2.937 66 T HA -0.071 4.284 4.350 0.009 0.000 0.260 66 T C 1.073 175.787 174.700 0.024 0.000 1.051 66 T CA 0.327 62.438 62.100 0.019 0.000 1.141 66 T CB -0.071 68.797 68.868 0.001 0.000 0.879 66 T HN 0.389 nan 8.240 nan 0.000 0.459 67 Q N 0.379 120.194 119.800 0.025 0.000 2.494 67 Q HA -0.196 4.150 4.340 0.009 0.000 0.266 67 Q C 1.036 177.044 176.000 0.014 0.000 1.053 67 Q CA 0.446 56.265 55.803 0.026 0.000 1.029 67 Q CB -2.243 26.515 28.738 0.034 0.000 1.423 67 Q HN 1.071 nan 8.270 nan 0.000 0.516 68 G N -0.410 108.393 108.800 0.005 0.000 2.159 68 G HA2 -0.324 3.642 3.960 0.009 0.000 0.256 68 G HA3 -0.324 3.642 3.960 0.009 0.000 0.256 68 G C 0.013 174.902 174.900 -0.020 0.000 0.977 68 G CA 0.851 45.948 45.100 -0.005 0.000 0.652 68 G HN 0.283 nan 8.290 nan 0.000 0.531 69 K N 0.345 120.730 120.400 -0.026 0.000 2.444 69 K HA 0.551 4.876 4.320 0.009 0.000 0.252 69 K C -2.674 173.868 176.600 -0.097 0.000 0.993 69 K CA -2.169 54.077 56.287 -0.068 0.000 0.847 69 K CB 2.855 35.321 32.500 -0.057 0.000 1.340 69 K HN -0.034 nan 8.250 nan 0.000 0.446 70 P HA 0.025 nan 4.420 nan 0.000 0.269 70 P C -0.906 176.377 177.300 -0.028 0.000 1.215 70 P CA -0.169 62.778 63.100 -0.255 0.000 0.780 70 P CB 0.938 32.273 31.700 -0.609 0.000 0.898 71 V N 3.103 123.164 119.914 0.246 0.000 3.147 71 V HA 0.419 4.545 4.120 0.009 0.000 0.306 71 V C -1.111 175.234 176.094 0.417 0.000 1.209 71 V CA -1.132 61.418 62.300 0.415 0.000 1.023 71 V CB 2.303 34.238 31.823 0.186 0.000 1.059 71 V HN 0.303 nan 8.190 nan 0.000 0.435 72 L N 4.894 126.311 121.223 0.323 0.000 2.309 72 L HA 0.593 4.939 4.340 0.009 0.000 0.282 72 L C -0.655 176.313 176.870 0.163 0.000 1.036 72 L CA -0.607 54.375 54.840 0.237 0.000 0.806 72 L CB 1.703 43.832 42.059 0.116 0.000 1.220 72 L HN 0.505 nan 8.230 nan 0.000 0.429 73 L N 4.720 126.054 121.223 0.184 0.000 2.319 73 L HA 0.428 4.773 4.340 0.009 0.000 0.281 73 L C -0.825 176.161 176.870 0.193 0.000 1.005 73 L CA -0.205 54.705 54.840 0.117 0.000 0.828 73 L CB 1.380 43.465 42.059 0.043 0.000 1.227 73 L HN 0.695 nan 8.230 nan 0.000 0.415 74 N N 4.262 123.044 118.700 0.137 0.000 2.417 74 N HA 0.364 5.110 4.740 0.009 0.000 0.274 74 N C -1.383 174.257 175.510 0.217 0.000 0.987 74 N CA -0.512 52.659 53.050 0.201 0.000 0.912 74 N CB 2.109 40.741 38.487 0.242 0.000 1.177 74 N HN 0.331 nan 8.380 nan 0.000 0.490 75 V N 5.547 125.600 119.914 0.232 0.000 2.350 75 V HA 0.508 4.634 4.120 0.009 0.000 0.276 75 V C -0.038 176.166 176.094 0.184 0.000 1.028 75 V CA -0.600 61.799 62.300 0.165 0.000 0.860 75 V CB 0.275 32.184 31.823 0.143 0.000 0.990 75 V HN 0.595 nan 8.190 nan 0.000 0.453 76 W N 3.633 124.865 121.300 -0.113 0.000 3.038 76 W HA 0.950 5.615 4.660 0.008 0.000 0.347 76 W C -0.953 175.339 176.519 -0.379 0.000 1.219 76 W CA -1.350 55.869 57.345 -0.209 0.000 1.142 76 W CB 1.767 31.148 29.460 -0.130 0.000 1.484 76 W HN 0.693 nan 8.180 nan 0.000 0.586 77 A N 0.528 122.965 122.820 -0.638 0.000 2.604 77 A HA 0.520 4.845 4.320 0.009 0.000 0.295 77 A C 0.468 177.479 177.584 -0.955 0.000 1.067 77 A CA 0.116 51.463 52.037 -1.151 0.000 0.683 77 A CB 1.001 18.895 19.000 -1.844 0.000 1.281 77 A HN 0.877 nan 8.150 nan 0.000 0.407 78 T N -1.713 112.297 114.554 -0.907 0.000 2.962 78 T HA -0.113 4.242 4.350 0.009 0.000 0.270 78 T C 1.363 175.950 174.700 -0.189 0.000 1.088 78 T CA 1.785 63.471 62.100 -0.690 0.000 1.127 78 T CB -0.452 68.232 68.868 -0.306 0.000 0.883 78 T HN 0.979 nan 8.240 nan 0.000 0.493 79 W N 1.060 122.329 121.300 -0.051 0.000 2.800 79 W HA 0.313 4.979 4.660 0.010 0.000 0.249 79 W C 0.799 177.355 176.519 0.062 0.000 1.294 79 W CA -0.834 56.526 57.345 0.025 0.000 1.402 79 W CB -1.191 28.267 29.460 -0.003 0.000 1.126 79 W HN 0.276 nan 8.180 nan 0.000 0.652 80 C N 5.387 124.638 119.300 -0.080 0.000 2.555 80 C HA 0.214 4.679 4.460 0.009 0.000 0.385 80 C C -0.188 174.905 174.990 0.171 0.000 1.296 80 C CA -1.642 57.408 59.018 0.053 0.000 1.757 80 C CB 0.367 27.922 27.740 -0.309 0.000 2.445 80 C HN -0.010 nan 8.230 nan 0.000 0.571 81 P HA -0.126 nan 4.420 nan 0.000 0.216 81 P C 1.494 178.893 177.300 0.165 0.000 1.150 81 P CA 2.562 65.773 63.100 0.185 0.000 0.843 81 P CB -0.014 31.783 31.700 0.161 0.000 0.787 82 T N -5.735 108.912 114.554 0.155 0.000 3.086 82 T HA 0.044 4.400 4.350 0.009 0.000 0.250 82 T C 1.640 176.446 174.700 0.177 0.000 1.074 82 T CA 0.123 62.309 62.100 0.142 0.000 0.988 82 T CB -1.429 67.512 68.868 0.122 0.000 0.988 82 T HN 0.045 nan 8.240 nan 0.000 0.530 83 C N 1.273 120.708 119.300 0.225 0.000 2.446 83 C HA 0.193 4.658 4.460 0.009 0.000 0.279 83 C C 2.887 178.156 174.990 0.464 0.000 1.366 83 C CA 0.398 59.605 59.018 0.315 0.000 1.763 83 C CB -1.061 26.839 27.740 0.267 0.000 1.929 83 C HN 0.597 nan 8.230 nan 0.000 0.509 84 R N 1.965 122.709 120.500 0.407 0.000 2.070 84 R HA -0.059 4.287 4.340 0.009 0.000 0.233 84 R C 2.190 178.541 176.300 0.085 0.000 1.137 84 R CA 2.182 58.371 56.100 0.147 0.000 0.945 84 R CB -0.716 29.590 30.300 0.011 0.000 0.845 84 R HN 0.395 nan 8.270 nan 0.000 0.430 85 A N 0.306 123.181 122.820 0.091 0.000 1.930 85 A HA -0.166 4.160 4.320 0.009 0.000 0.217 85 A C 2.111 179.752 177.584 0.094 0.000 1.175 85 A CA 1.624 53.697 52.037 0.060 0.000 0.627 85 A CB -0.641 18.385 19.000 0.043 0.000 0.815 85 A HN 0.612 nan 8.150 nan 0.000 0.443 86 E N -1.029 119.254 120.200 0.139 0.000 2.077 86 E HA -0.292 4.063 4.350 0.009 0.000 0.193 86 E C 1.831 178.496 176.600 0.108 0.000 0.989 86 E CA 1.410 57.901 56.400 0.151 0.000 0.800 86 E CB -0.275 29.527 29.700 0.169 0.000 0.746 86 E HN 0.792 nan 8.360 nan 0.000 0.452 87 H N 0.578 119.660 119.070 0.019 0.000 2.319 87 H HA -0.118 4.443 4.556 0.008 0.000 0.299 87 H C 2.132 177.367 175.328 -0.155 0.000 1.092 87 H CA 2.484 58.476 56.048 -0.095 0.000 1.302 87 H CB 0.054 29.800 29.762 -0.025 0.000 1.373 87 H HN 0.217 nan 8.280 nan 0.000 0.497 88 Q N -1.288 118.499 119.800 -0.023 0.000 2.124 88 Q HA -0.212 4.133 4.340 0.009 0.000 0.202 88 Q C 1.863 177.809 176.000 -0.089 0.000 0.977 88 Q CA 1.512 57.266 55.803 -0.083 0.000 0.850 88 Q CB -0.242 28.477 28.738 -0.031 0.000 0.901 88 Q HN 0.567 nan 8.270 nan 0.000 0.429 89 Y N 1.149 121.344 120.300 -0.175 0.000 2.263 89 Y HA -0.109 4.447 4.550 0.010 0.000 0.292 89 Y C 1.712 177.437 175.900 -0.291 0.000 1.130 89 Y CA 0.921 58.902 58.100 -0.198 0.000 1.179 89 Y CB -0.151 38.220 38.460 -0.149 0.000 0.998 89 Y HN 0.002 nan 8.280 nan 0.000 0.532 90 L N -0.071 120.887 121.223 -0.443 0.000 2.131 90 L HA -0.252 4.093 4.340 0.009 0.000 0.210 90 L C 2.014 178.521 176.870 -0.606 0.000 1.092 90 L CA 1.695 56.168 54.840 -0.611 0.000 0.759 90 L CB -0.653 41.063 42.059 -0.571 0.000 0.903 90 L HN 0.286 nan 8.230 nan 0.000 0.435 91 N N -0.580 117.801 118.700 -0.532 0.000 2.149 91 N HA -0.278 4.467 4.740 0.009 0.000 0.188 91 N C 1.886 177.175 175.510 -0.368 0.000 1.019 91 N CA 1.146 53.936 53.050 -0.434 0.000 0.857 91 N CB -0.025 38.257 38.487 -0.342 0.000 0.997 91 N HN 0.390 nan 8.380 nan 0.000 0.426 92 Q N 1.009 120.581 119.800 -0.380 0.000 2.046 92 Q HA -0.105 4.240 4.340 0.009 0.000 0.200 92 Q C 2.015 177.750 176.000 -0.441 0.000 0.975 92 Q CA 1.023 56.622 55.803 -0.341 0.000 0.836 92 Q CB -0.014 28.563 28.738 -0.268 0.000 0.896 92 Q HN 0.389 nan 8.270 nan 0.000 0.428 93 L N 0.357 121.170 121.223 -0.683 0.000 2.083 93 L HA -0.155 4.190 4.340 0.009 0.000 0.209 93 L C 2.730 179.284 176.870 -0.527 0.000 1.083 93 L CA 1.185 55.580 54.840 -0.741 0.000 0.752 93 L CB -0.525 40.875 42.059 -1.098 0.000 0.899 93 L HN 0.302 nan 8.230 nan 0.000 0.433 94 S N -0.297 115.123 115.700 -0.468 0.000 2.382 94 S HA -0.167 4.308 4.470 0.009 0.000 0.228 94 S C 2.050 176.504 174.600 -0.244 0.000 1.027 94 S CA 1.235 59.232 58.200 -0.339 0.000 0.991 94 S CB -0.033 62.963 63.200 -0.340 0.000 0.823 94 S HN 0.461 nan 8.310 nan 0.000 0.469 95 A N 0.520 123.196 122.820 -0.241 0.000 2.014 95 A HA 0.020 4.345 4.320 0.009 0.000 0.218 95 A C 1.925 179.426 177.584 -0.139 0.000 1.163 95 A CA 0.967 52.904 52.037 -0.167 0.000 0.652 95 A CB -0.416 18.490 19.000 -0.156 0.000 0.808 95 A HN 0.697 nan 8.150 nan 0.000 0.449 96 Q N -1.262 118.433 119.800 -0.176 0.000 2.444 96 Q HA 0.247 4.593 4.340 0.009 0.000 0.206 96 Q C 0.962 176.910 176.000 -0.087 0.000 0.948 96 Q CA 0.344 56.071 55.803 -0.127 0.000 0.946 96 Q CB 0.064 28.709 28.738 -0.156 0.000 1.027 96 Q HN 0.843 nan 8.270 nan 0.000 0.513 97 G N 0.902 109.644 108.800 -0.097 0.000 2.141 97 G HA2 -0.188 3.778 3.960 0.009 0.000 0.231 97 G HA3 -0.188 3.778 3.960 0.009 0.000 0.231 97 G C -0.013 174.879 174.900 -0.013 0.000 0.984 97 G CA -0.499 44.583 45.100 -0.029 0.000 0.660 97 G HN 0.233 nan 8.290 nan 0.000 0.525 98 I N 1.090 121.559 120.570 -0.169 0.000 2.352 98 I HA 0.317 4.492 4.170 0.009 0.000 0.290 98 I C 1.048 177.068 176.117 -0.161 0.000 1.036 98 I CA -0.807 60.317 61.300 -0.293 0.000 1.336 98 I CB 1.107 38.674 38.000 -0.722 0.000 1.407 98 I HN 0.219 nan 8.210 nan 0.000 0.497 99 R N 5.829 126.370 120.500 0.069 0.000 2.267 99 R HA 0.481 4.827 4.340 0.009 0.000 0.319 99 R C -1.312 175.024 176.300 0.061 0.000 1.067 99 R CA -0.213 55.942 56.100 0.092 0.000 0.936 99 R CB 0.637 31.050 30.300 0.189 0.000 1.006 99 R HN 0.463 nan 8.270 nan 0.000 0.452 100 V N 5.409 125.332 119.914 0.015 0.000 2.540 100 V HA 0.364 4.489 4.120 0.009 0.000 0.302 100 V C -0.390 175.797 176.094 0.155 0.000 1.035 100 V CA -0.878 61.460 62.300 0.063 0.000 0.873 100 V CB 1.939 33.760 31.823 -0.003 0.000 0.992 100 V HN 0.479 nan 8.190 nan 0.000 0.428 101 V N 3.155 123.125 119.914 0.093 0.000 2.459 101 V HA 0.802 4.927 4.120 0.009 0.000 0.295 101 V C 0.674 176.632 176.094 -0.226 0.000 1.029 101 V CA -0.202 62.073 62.300 -0.043 0.000 0.874 101 V CB 1.859 33.618 31.823 -0.108 0.000 0.985 101 V HN 1.002 nan 8.190 nan 0.000 0.438 102 G N 3.654 112.061 108.800 -0.655 0.000 2.400 102 G HA2 0.666 4.631 3.960 0.009 0.000 0.333 102 G HA3 0.666 4.631 3.960 0.009 0.000 0.333 102 G C -0.859 173.742 174.900 -0.499 0.000 1.143 102 G CA -0.625 43.826 45.100 -1.082 0.000 0.914 102 G HN 0.642 nan 8.290 nan 0.000 0.480 103 M N 3.213 122.671 119.600 -0.237 0.000 2.035 103 M HA 0.269 4.755 4.480 0.009 0.000 0.286 103 M C -0.619 175.450 176.300 -0.386 0.000 0.907 103 M CA -0.711 54.439 55.300 -0.250 0.000 0.935 103 M CB 0.899 33.420 32.600 -0.132 0.000 1.557 103 M HN 0.595 nan 8.290 nan 0.000 0.426 104 N N 3.476 121.775 118.700 -0.670 0.000 2.475 104 N HA 0.038 4.783 4.740 0.009 0.000 0.267 104 N C -2.046 173.183 175.510 -0.468 0.000 1.169 104 N CA 0.283 52.690 53.050 -1.073 0.000 0.947 104 N CB 0.678 38.565 38.487 -1.000 0.000 1.061 104 N HN 0.684 nan 8.380 nan 0.000 0.466 105 Y N 4.114 124.065 120.300 -0.581 0.000 2.350 105 Y HA 0.202 4.757 4.550 0.008 0.000 0.338 105 Y C -0.224 175.630 175.900 -0.078 0.000 0.961 105 Y CA -0.669 57.286 58.100 -0.243 0.000 1.100 105 Y CB 0.795 39.169 38.460 -0.144 0.000 1.179 105 Y HN 0.504 nan 8.280 nan 0.000 0.454 106 K N 3.249 123.344 120.400 -0.509 0.000 3.311 106 K HA -0.254 4.071 4.320 0.009 0.000 0.270 106 K C -1.251 175.385 176.600 0.059 0.000 0.927 106 K CA 1.205 57.317 56.287 -0.291 0.000 0.706 106 K CB -1.104 31.171 32.500 -0.375 0.000 1.418 106 K HN 0.806 nan 8.250 nan 0.000 0.459 107 D N -0.048 120.325 120.400 -0.045 0.000 2.523 107 D HA 0.249 4.894 4.640 0.009 0.000 0.236 107 D C -1.100 175.181 176.300 -0.032 0.000 1.094 107 D CA -0.715 53.274 54.000 -0.019 0.000 0.942 107 D CB 1.372 42.014 40.800 -0.263 0.000 1.447 107 D HN 0.070 nan 8.370 nan 0.000 0.479 108 D N 0.532 120.928 120.400 -0.006 0.000 2.325 108 D HA 0.110 4.756 4.640 0.009 0.000 0.251 108 D C 1.315 177.608 176.300 -0.010 0.000 1.196 108 D CA -0.023 53.975 54.000 -0.003 0.000 0.866 108 D CB 0.743 41.555 40.800 0.020 0.000 1.101 108 D HN 0.242 nan 8.370 nan 0.000 0.476 109 R N 2.570 123.055 120.500 -0.025 0.000 2.113 109 R HA -0.217 4.128 4.340 0.009 0.000 0.244 109 R C 1.456 177.725 176.300 -0.052 0.000 1.142 109 R CA 1.543 57.606 56.100 -0.061 0.000 0.953 109 R CB 0.086 30.290 30.300 -0.160 0.000 0.860 109 R HN 0.614 nan 8.270 nan 0.000 0.438 110 Q N 0.423 120.204 119.800 -0.031 0.000 2.124 110 Q HA -0.159 4.187 4.340 0.009 0.000 0.202 110 Q C 1.924 177.962 176.000 0.063 0.000 0.977 110 Q CA 1.514 57.319 55.803 0.002 0.000 0.850 110 Q CB -0.071 28.669 28.738 0.004 0.000 0.901 110 Q HN 0.445 nan 8.270 nan 0.000 0.429 111 K N 0.178 120.621 120.400 0.073 0.000 2.155 111 K HA 0.020 4.345 4.320 0.009 0.000 0.203 111 K C 2.071 178.785 176.600 0.189 0.000 1.052 111 K CA 0.888 57.249 56.287 0.124 0.000 0.948 111 K CB -0.032 32.529 32.500 0.101 0.000 0.728 111 K HN 0.095 nan 8.250 nan 0.000 0.448 112 A N 1.780 124.686 122.820 0.145 0.000 1.898 112 A HA -0.124 4.201 4.320 0.009 0.000 0.216 112 A C 2.066 179.915 177.584 0.441 0.000 1.181 112 A CA 1.029 53.214 52.037 0.246 0.000 0.620 112 A CB -0.357 18.761 19.000 0.198 0.000 0.819 112 A HN 0.057 nan 8.150 nan 0.000 0.442 113 I N 0.451 121.208 120.570 0.311 0.000 2.163 113 I HA -0.193 3.982 4.170 0.009 0.000 0.243 113 I C 2.592 178.864 176.117 0.259 0.000 1.085 113 I CA 1.864 63.324 61.300 0.267 0.000 1.347 113 I CB -1.609 36.449 38.000 0.097 0.000 1.044 113 I HN 0.226 nan 8.210 nan 0.000 0.408 114 S N 0.117 115.949 115.700 0.220 0.000 2.382 114 S HA -0.206 4.270 4.470 0.009 0.000 0.228 114 S C 1.729 176.477 174.600 0.246 0.000 1.027 114 S CA 1.016 59.330 58.200 0.190 0.000 0.991 114 S CB -0.407 62.885 63.200 0.154 0.000 0.823 114 S HN 0.579 nan 8.310 nan 0.000 0.469 115 W N 2.386 123.744 121.300 0.095 0.000 2.358 115 W HA -0.072 4.593 4.660 0.007 0.000 0.303 115 W C 1.405 177.907 176.519 -0.028 0.000 1.208 115 W CA 0.987 58.351 57.345 0.032 0.000 1.274 115 W CB -0.652 28.874 29.460 0.109 0.000 1.138 115 W HN 0.280 nan 8.180 nan 0.000 0.515 116 L N 0.701 122.200 121.223 0.459 0.000 2.217 116 L HA -0.176 4.169 4.340 0.009 0.000 0.211 116 L C 2.642 179.632 176.870 0.199 0.000 1.107 116 L CA 1.504 56.553 54.840 0.349 0.000 0.783 116 L CB -0.781 41.526 42.059 0.415 0.000 0.919 116 L HN -0.108 nan 8.230 nan 0.000 0.442 117 K N 0.527 121.025 120.400 0.164 0.000 2.044 117 K HA -0.131 4.194 4.320 0.009 0.000 0.204 117 K C 1.887 178.514 176.600 0.045 0.000 1.049 117 K CA 1.076 57.422 56.287 0.098 0.000 0.945 117 K CB 0.136 32.691 32.500 0.093 0.000 0.724 117 K HN 0.278 nan 8.250 nan 0.000 0.440 118 E N 0.324 120.536 120.200 0.019 0.000 2.028 118 E HA -0.170 4.185 4.350 0.009 0.000 0.191 118 E C 1.681 178.231 176.600 -0.083 0.000 0.988 118 E CA 1.120 57.496 56.400 -0.040 0.000 0.799 118 E CB 0.059 29.717 29.700 -0.069 0.000 0.755 118 E HN 0.157 nan 8.360 nan 0.000 0.447 119 L N -0.753 120.386 121.223 -0.138 0.000 2.567 119 L HA 0.250 4.595 4.340 0.009 0.000 0.225 119 L C 0.813 177.695 176.870 0.019 0.000 1.119 119 L CA 0.739 55.505 54.840 -0.123 0.000 0.871 119 L CB 0.140 42.006 42.059 -0.322 0.000 1.036 119 L HN 0.196 nan 8.230 nan 0.000 0.459 120 G N 0.155 108.990 108.800 0.058 0.000 2.629 120 G HA2 -0.177 3.788 3.960 0.009 0.000 0.686 120 G HA3 -0.177 3.788 3.960 0.009 0.000 0.686 120 G C -0.742 174.211 174.900 0.088 0.000 1.232 120 G CA -0.773 44.349 45.100 0.037 0.000 0.803 120 G HN 0.087 nan 8.290 nan 0.000 0.638 121 N N 1.303 119.999 118.700 -0.006 0.000 2.518 121 N HA 0.547 5.292 4.740 0.009 0.000 0.254 121 N C -0.969 174.408 175.510 -0.221 0.000 0.979 121 N CA -1.816 51.211 53.050 -0.038 0.000 0.930 121 N CB 1.974 40.513 38.487 0.088 0.000 1.152 121 N HN 0.340 nan 8.380 nan 0.000 0.505 122 P HA 0.070 nan 4.420 nan 0.000 0.255 122 P C -0.496 176.515 177.300 -0.482 0.000 1.248 122 P CA 0.169 62.922 63.100 -0.580 0.000 0.807 122 P CB 0.094 31.293 31.700 -0.836 0.000 1.150 123 Y N 0.114 120.334 120.300 -0.133 0.000 2.336 123 Y HA 0.392 4.947 4.550 0.008 0.000 0.335 123 Y C 1.968 177.835 175.900 -0.055 0.000 1.046 123 Y CA -0.888 57.154 58.100 -0.096 0.000 1.198 123 Y CB 1.039 39.455 38.460 -0.074 0.000 1.182 123 Y HN -0.114 nan 8.280 nan 0.000 0.502 124 A N 4.314 127.200 122.820 0.110 0.000 1.930 124 A HA 0.038 4.363 4.320 0.009 0.000 0.217 124 A C 0.381 178.005 177.584 0.066 0.000 1.175 124 A CA 1.090 53.165 52.037 0.062 0.000 0.627 124 A CB -0.123 18.904 19.000 0.045 0.000 0.815 124 A HN 0.690 nan 8.150 nan 0.000 0.443 125 L N -0.962 120.284 121.223 0.039 0.000 2.410 125 L HA 0.472 4.817 4.340 0.009 0.000 0.270 125 L C -0.597 176.222 176.870 -0.086 0.000 0.983 125 L CA -0.416 54.405 54.840 -0.032 0.000 0.822 125 L CB 2.314 44.270 42.059 -0.172 0.000 1.285 125 L HN 0.039 nan 8.230 nan 0.000 0.409 126 S N 2.958 118.629 115.700 -0.048 0.000 2.530 126 S HA 0.737 5.212 4.470 0.009 0.000 0.322 126 S C -0.827 173.623 174.600 -0.250 0.000 1.085 126 S CA -0.451 57.651 58.200 -0.164 0.000 1.096 126 S CB 0.627 63.848 63.200 0.035 0.000 0.988 126 S HN 0.343 nan 8.310 nan 0.000 0.466 127 L N 4.980 125.941 121.223 -0.437 0.000 2.334 127 L HA 0.735 5.081 4.340 0.009 0.000 0.272 127 L C -0.657 175.865 176.870 -0.581 0.000 1.020 127 L CA -0.105 54.551 54.840 -0.306 0.000 0.812 127 L CB 1.095 43.010 42.059 -0.240 0.000 1.264 127 L HN 0.596 nan 8.230 nan 0.000 0.439 128 F N -1.330 118.591 119.950 -0.047 0.000 2.679 128 F HA 0.401 4.933 4.527 0.007 0.000 0.341 128 F C 0.135 175.886 175.800 -0.082 0.000 1.095 128 F CA -1.160 56.788 58.000 -0.086 0.000 1.004 128 F CB 0.688 39.652 39.000 -0.060 0.000 1.388 128 F HN 0.332 nan 8.300 nan 0.000 0.505 129 D N 0.671 121.134 120.400 0.105 0.000 2.487 129 D HA 0.339 4.984 4.640 0.009 0.000 0.243 129 D C 0.997 177.317 176.300 0.034 0.000 1.154 129 D CA 1.893 55.904 54.000 0.017 0.000 0.876 129 D CB 0.858 41.634 40.800 -0.040 0.000 1.161 129 D HN 0.818 nan 8.370 nan 0.000 0.478 130 G N 2.976 111.782 108.800 0.010 0.000 2.284 130 G HA2 -0.207 3.759 3.960 0.009 0.000 0.216 130 G HA3 -0.207 3.759 3.960 0.009 0.000 0.216 130 G C 0.140 175.007 174.900 -0.055 0.000 1.009 130 G CA -0.342 44.767 45.100 0.014 0.000 0.625 130 G HN 0.504 nan 8.290 nan 0.000 0.501 131 D N 1.074 121.425 120.400 -0.082 0.000 2.354 131 D HA 0.581 5.227 4.640 0.009 0.000 0.247 131 D C 0.752 176.761 176.300 -0.485 0.000 1.138 131 D CA 1.127 54.988 54.000 -0.232 0.000 0.958 131 D CB 1.333 42.138 40.800 0.008 0.000 1.144 131 D HN 0.702 nan 8.370 nan 0.000 0.458 132 G N -0.545 107.697 108.800 -0.931 0.000 2.695 132 G HA2 0.634 4.599 3.960 0.009 0.000 0.290 132 G HA3 0.634 4.599 3.960 0.009 0.000 0.290 132 G C -1.178 173.541 174.900 -0.302 0.000 1.410 132 G CA -0.720 43.908 45.100 -0.786 0.000 0.844 132 G HN 0.308 nan 8.290 nan 0.000 0.478 133 M N 0.502 120.068 119.600 -0.056 0.000 2.464 133 M HA 0.498 4.983 4.480 0.009 0.000 0.308 133 M C -0.966 175.412 176.300 0.129 0.000 1.127 133 M CA -0.494 54.842 55.300 0.060 0.000 0.913 133 M CB 2.652 35.225 32.600 -0.045 0.000 1.689 133 M HN 0.154 nan 8.290 nan 0.000 0.445 134 L N 1.388 122.702 121.223 0.152 0.000 2.317 134 L HA 0.703 5.048 4.340 0.009 0.000 0.281 134 L C 0.993 177.898 176.870 0.059 0.000 1.024 134 L CA -0.361 54.552 54.840 0.121 0.000 0.810 134 L CB 1.728 43.865 42.059 0.130 0.000 1.240 134 L HN 1.061 nan 8.230 nan 0.000 0.427 135 G N 3.081 111.902 108.800 0.036 0.000 2.143 135 G HA2 -0.259 3.706 3.960 0.009 0.000 0.248 135 G HA3 -0.259 3.706 3.960 0.009 0.000 0.248 135 G C -0.427 174.465 174.900 -0.013 0.000 0.991 135 G CA -0.031 45.077 45.100 0.012 0.000 0.689 135 G HN 0.477 nan 8.290 nan 0.000 0.522 136 L N 0.750 121.956 121.223 -0.029 0.000 2.441 136 L HA 0.519 4.865 4.340 0.009 0.000 0.270 136 L C -1.534 175.275 176.870 -0.101 0.000 0.973 136 L CA -0.873 53.920 54.840 -0.079 0.000 0.842 136 L CB 1.774 43.765 42.059 -0.113 0.000 1.239 136 L HN 0.090 nan 8.230 nan 0.000 0.406 137 D N 4.735 125.077 120.400 -0.097 0.000 2.392 137 D HA 0.293 4.938 4.640 0.009 0.000 0.228 137 D C 0.460 176.673 176.300 -0.145 0.000 1.074 137 D CA -0.200 53.748 54.000 -0.086 0.000 0.838 137 D CB 1.545 42.326 40.800 -0.031 0.000 1.067 137 D HN 0.485 nan 8.370 nan 0.000 0.511 138 L N 2.998 124.085 121.223 -0.227 0.000 2.607 138 L HA 0.295 4.640 4.340 0.009 0.000 0.228 138 L C 1.688 178.554 176.870 -0.007 0.000 1.123 138 L CA 0.097 54.735 54.840 -0.338 0.000 0.890 138 L CB -0.491 41.025 42.059 -0.905 0.000 1.103 138 L HN 0.655 nan 8.230 nan 0.000 0.468 139 G N 0.658 109.497 108.800 0.065 0.000 2.582 139 G HA2 -0.312 3.654 3.960 0.009 0.000 0.288 139 G HA3 -0.312 3.654 3.960 0.009 0.000 0.288 139 G C -0.008 175.035 174.900 0.239 0.000 1.247 139 G CA -0.180 45.000 45.100 0.133 0.000 0.972 139 G HN -0.036 nan 8.290 nan 0.000 0.557 140 V N 2.024 122.047 119.914 0.183 0.000 2.405 140 V HA 0.585 4.710 4.120 0.009 0.000 0.264 140 V C 0.185 176.407 176.094 0.213 0.000 1.048 140 V CA 0.937 63.322 62.300 0.141 0.000 0.966 140 V CB -0.538 31.326 31.823 0.068 0.000 1.015 140 V HN 1.132 nan 8.190 nan 0.000 0.477 141 Y N 2.838 123.163 120.300 0.040 0.000 2.689 141 Y HA 1.004 5.559 4.550 0.009 0.000 0.333 141 Y C -0.051 175.762 175.900 -0.146 0.000 1.190 141 Y CA -0.554 57.566 58.100 0.034 0.000 1.063 141 Y CB 1.875 40.437 38.460 0.169 0.000 1.294 141 Y HN 0.815 nan 8.280 nan 0.000 0.466 142 G N -0.183 108.428 108.800 -0.316 0.000 2.328 142 G HA2 0.560 4.525 3.960 0.009 0.000 0.295 142 G HA3 0.560 4.525 3.960 0.009 0.000 0.295 142 G C -1.852 172.805 174.900 -0.405 0.000 1.413 142 G CA -0.555 44.019 45.100 -0.877 0.000 0.817 142 G HN 1.208 nan 8.290 nan 0.000 0.546 143 A N 0.701 123.283 122.820 -0.396 0.000 2.407 143 A HA 0.771 5.096 4.320 0.009 0.000 0.248 143 A C -1.951 175.679 177.584 0.077 0.000 1.082 143 A CA -0.871 51.131 52.037 -0.057 0.000 0.785 143 A CB 0.101 19.068 19.000 -0.055 0.000 1.020 143 A HN 0.576 nan 8.150 nan 0.000 0.489 144 P HA 0.540 nan 4.420 nan 0.000 0.301 144 P C -1.052 176.257 177.300 0.015 0.000 1.348 144 P CA -0.185 62.940 63.100 0.041 0.000 0.826 144 P CB 1.462 33.203 31.700 0.068 0.000 0.945 145 E N 0.864 121.085 120.200 0.035 0.000 2.408 145 E HA 0.553 4.908 4.350 0.009 0.000 0.275 145 E C -1.024 175.601 176.600 0.042 0.000 0.935 145 E CA -0.709 55.668 56.400 -0.038 0.000 0.775 145 E CB 2.291 31.928 29.700 -0.106 0.000 1.277 145 E HN 0.250 nan 8.360 nan 0.000 0.455 146 T N 1.536 116.068 114.554 -0.037 0.000 2.928 146 T HA 0.519 4.874 4.350 0.009 0.000 0.296 146 T C -1.288 173.394 174.700 -0.030 0.000 1.000 146 T CA -0.586 61.578 62.100 0.106 0.000 0.989 146 T CB 0.378 69.369 68.868 0.204 0.000 1.005 146 T HN 0.191 nan 8.240 nan 0.000 0.442 147 F N 2.197 122.216 119.950 0.115 0.000 2.480 147 F HA 0.700 5.232 4.527 0.009 0.000 0.329 147 F C -0.252 175.645 175.800 0.161 0.000 1.091 147 F CA -1.300 56.762 58.000 0.104 0.000 0.972 147 F CB 1.473 40.481 39.000 0.015 0.000 1.150 147 F HN 0.298 nan 8.300 nan 0.000 0.467 148 L N 4.764 126.215 121.223 0.380 0.000 2.287 148 L HA 0.652 4.997 4.340 0.009 0.000 0.287 148 L C -1.107 175.896 176.870 0.222 0.000 1.022 148 L CA -0.360 54.684 54.840 0.341 0.000 0.814 148 L CB 0.566 42.848 42.059 0.372 0.000 1.217 148 L HN 0.463 nan 8.230 nan 0.000 0.420 149 I N 4.440 125.107 120.570 0.161 0.000 2.433 149 I HA 0.352 4.528 4.170 0.009 0.000 0.292 149 I C -0.498 175.599 176.117 -0.032 0.000 1.001 149 I CA -0.909 60.414 61.300 0.038 0.000 1.119 149 I CB 1.737 39.749 38.000 0.020 0.000 1.289 149 I HN 0.664 nan 8.210 nan 0.000 0.438 150 D N 4.271 124.578 120.400 -0.155 0.000 2.411 150 D HA 0.119 4.765 4.640 0.009 0.000 0.251 150 D C 1.397 177.634 176.300 -0.105 0.000 1.201 150 D CA -0.523 53.357 54.000 -0.201 0.000 0.996 150 D CB 0.721 41.260 40.800 -0.435 0.000 1.101 150 D HN 0.604 nan 8.370 nan 0.000 0.504 151 G N -0.695 108.057 108.800 -0.079 0.000 2.501 151 G HA2 -0.257 3.709 3.960 0.009 0.000 0.220 151 G HA3 -0.257 3.709 3.960 0.009 0.000 0.220 151 G C 0.963 175.842 174.900 -0.035 0.000 1.114 151 G CA 0.230 45.302 45.100 -0.048 0.000 0.757 151 G HN 0.520 nan 8.290 nan 0.000 0.559 152 N N 0.356 119.029 118.700 -0.044 0.000 2.280 152 N HA 0.108 4.853 4.740 0.009 0.000 0.192 152 N C 1.592 177.078 175.510 -0.039 0.000 1.109 152 N CA 0.788 53.819 53.050 -0.032 0.000 0.855 152 N CB 0.560 39.032 38.487 -0.026 0.000 0.974 152 N HN 0.368 nan 8.380 nan 0.000 0.482 153 G N 0.824 109.594 108.800 -0.050 0.000 2.136 153 G HA2 -0.218 3.748 3.960 0.009 0.000 0.242 153 G HA3 -0.218 3.748 3.960 0.009 0.000 0.242 153 G C -0.133 174.731 174.900 -0.060 0.000 0.989 153 G CA -0.313 44.758 45.100 -0.049 0.000 0.682 153 G HN 0.187 nan 8.290 nan 0.000 0.522 154 I N 1.660 122.180 120.570 -0.083 0.000 2.353 154 I HA 0.340 4.515 4.170 0.009 0.000 0.293 154 I C 0.809 176.872 176.117 -0.089 0.000 0.992 154 I CA -1.664 59.585 61.300 -0.085 0.000 1.268 154 I CB 1.132 39.071 38.000 -0.103 0.000 1.387 154 I HN -0.083 nan 8.210 nan 0.000 0.478 155 I N 7.128 127.676 120.570 -0.036 0.000 2.494 155 I HA 0.081 4.256 4.170 0.009 0.000 0.289 155 I C 1.418 177.549 176.117 0.023 0.000 1.106 155 I CA 0.165 61.483 61.300 0.031 0.000 1.369 155 I CB 0.024 38.080 38.000 0.093 0.000 1.410 155 I HN 0.455 nan 8.210 nan 0.000 0.523 156 R N 4.934 125.445 120.500 0.017 0.000 2.334 156 R HA 0.188 4.533 4.340 0.009 0.000 0.212 156 R C -0.600 175.849 176.300 0.249 0.000 0.897 156 R CA 0.008 56.126 56.100 0.030 0.000 1.056 156 R CB 0.257 30.431 30.300 -0.209 0.000 1.046 156 R HN 0.586 nan 8.270 nan 0.000 0.513 157 Y N -0.649 119.701 120.300 0.083 0.000 2.583 157 Y HA 0.353 4.908 4.550 0.008 0.000 0.330 157 Y C -1.438 174.496 175.900 0.057 0.000 1.185 157 Y CA -1.277 56.873 58.100 0.083 0.000 1.107 157 Y CB 1.332 39.854 38.460 0.103 0.000 1.344 157 Y HN -0.215 nan 8.280 nan 0.000 0.463 158 R N 4.460 124.625 120.500 -0.558 0.000 2.533 158 R HA 0.308 4.653 4.340 0.009 0.000 0.288 158 R C -2.193 173.754 176.300 -0.589 0.000 1.039 158 R CA -0.509 55.252 56.100 -0.565 0.000 0.909 158 R CB 1.513 31.446 30.300 -0.612 0.000 1.195 158 R HN 0.946 nan 8.270 nan 0.000 0.438 159 H N 2.820 121.653 119.070 -0.394 0.000 2.505 159 H HA 0.515 5.076 4.556 0.009 0.000 0.338 159 H C -1.578 173.647 175.328 -0.172 0.000 1.057 159 H CA -0.308 55.626 56.048 -0.191 0.000 1.202 159 H CB 1.869 31.676 29.762 0.075 0.000 1.466 159 H HN 0.723 nan 8.280 nan 0.000 0.499 160 A N 3.812 126.222 122.820 -0.684 0.000 2.260 160 A HA 0.654 4.979 4.320 0.009 0.000 0.308 160 A C 0.504 177.721 177.584 -0.612 0.000 1.254 160 A CA 0.361 52.110 52.037 -0.480 0.000 0.874 160 A CB 0.375 19.201 19.000 -0.290 0.000 1.153 160 A HN 1.102 nan 8.150 nan 0.000 0.527 161 G N 1.888 110.510 108.800 -0.297 0.000 2.316 161 G HA2 0.251 4.216 3.960 0.009 0.000 0.349 161 G HA3 0.251 4.216 3.960 0.009 0.000 0.349 161 G C -1.086 173.885 174.900 0.119 0.000 1.274 161 G CA -0.268 44.779 45.100 -0.090 0.000 1.018 161 G HN 1.185 nan 8.290 nan 0.000 0.486 162 D N -0.337 120.188 120.400 0.207 0.000 2.304 162 D HA 0.467 5.113 4.640 0.009 0.000 0.247 162 D C -0.128 176.334 176.300 0.271 0.000 1.089 162 D CA -0.493 53.636 54.000 0.214 0.000 0.910 162 D CB 2.180 43.069 40.800 0.149 0.000 1.199 162 D HN 0.663 nan 8.370 nan 0.000 0.426 163 L N 2.185 123.535 121.223 0.211 0.000 2.260 163 L HA 0.305 4.650 4.340 0.009 0.000 0.289 163 L C -0.333 176.614 176.870 0.128 0.000 1.057 163 L CA -0.188 54.754 54.840 0.170 0.000 0.811 163 L CB 0.026 42.203 42.059 0.197 0.000 1.184 163 L HN 0.581 nan 8.230 nan 0.000 0.429 164 N N 2.725 121.428 118.700 0.004 0.000 2.455 164 N HA 0.508 5.254 4.740 0.009 0.000 0.278 164 N C -2.611 172.689 175.510 -0.350 0.000 1.291 164 N CA -1.858 51.030 53.050 -0.269 0.000 0.780 164 N CB 1.567 39.951 38.487 -0.171 0.000 1.520 164 N HN 0.138 nan 8.380 nan 0.000 0.486 165 P HA -0.244 nan 4.420 nan 0.000 0.218 165 P C 1.347 178.639 177.300 -0.014 0.000 1.154 165 P CA 1.633 64.543 63.100 -0.316 0.000 0.872 165 P CB 0.122 31.625 31.700 -0.329 0.000 0.790 166 R N -0.340 120.120 120.500 -0.067 0.000 2.073 166 R HA -0.107 4.238 4.340 0.009 0.000 0.234 166 R C 1.960 178.249 176.300 -0.019 0.000 1.134 166 R CA 1.596 57.678 56.100 -0.030 0.000 0.952 166 R CB -0.854 29.423 30.300 -0.037 0.000 0.850 166 R HN 0.015 nan 8.270 nan 0.000 0.433 167 V N 0.594 120.489 119.914 -0.031 0.000 2.343 167 V HA -0.286 3.839 4.120 0.009 0.000 0.247 167 V C 2.106 178.200 176.094 -0.000 0.000 1.051 167 V CA 1.984 64.236 62.300 -0.080 0.000 1.036 167 V CB -0.849 30.811 31.823 -0.271 0.000 0.654 167 V HN 0.564 nan 8.190 nan 0.000 0.451 168 W N 1.147 122.408 121.300 -0.065 0.000 2.353 168 W HA -0.224 4.442 4.660 0.010 0.000 0.319 168 W C 2.443 178.943 176.519 -0.032 0.000 1.207 168 W CA 2.130 59.465 57.345 -0.017 0.000 1.291 168 W CB -0.138 29.386 29.460 0.106 0.000 1.159 168 W HN 0.273 nan 8.180 nan 0.000 0.478 169 E N 0.515 120.675 120.200 -0.067 0.000 2.058 169 E HA -0.233 4.122 4.350 0.009 0.000 0.194 169 E C 2.059 178.528 176.600 -0.218 0.000 0.997 169 E CA 2.321 58.611 56.400 -0.185 0.000 0.801 169 E CB -0.428 29.272 29.700 0.000 0.000 0.746 169 E HN 0.436 nan 8.360 nan 0.000 0.450 170 E N -0.762 119.350 120.200 -0.146 0.000 2.190 170 E HA -0.024 4.331 4.350 0.009 0.000 0.191 170 E C 1.739 178.237 176.600 -0.169 0.000 0.978 170 E CA 0.657 56.978 56.400 -0.132 0.000 0.839 170 E CB 0.188 29.843 29.700 -0.075 0.000 0.787 170 E HN 0.303 nan 8.360 nan 0.000 0.473 171 E N 0.291 120.368 120.200 -0.204 0.000 2.207 171 E HA 0.111 4.467 4.350 0.009 0.000 0.197 171 E C 2.063 178.408 176.600 -0.425 0.000 0.914 171 E CA 0.100 56.338 56.400 -0.270 0.000 0.914 171 E CB 0.366 29.954 29.700 -0.185 0.000 0.893 171 E HN 0.080 nan 8.360 nan 0.000 0.479 172 I N 1.403 121.741 120.570 -0.387 0.000 2.400 172 I HA -0.116 4.059 4.170 0.009 0.000 0.248 172 I C 2.524 178.325 176.117 -0.527 0.000 1.109 172 I CA 0.628 61.708 61.300 -0.368 0.000 1.425 172 I CB -0.085 37.897 38.000 -0.030 0.000 1.094 172 I HN -0.024 nan 8.210 nan 0.000 0.425 173 K N 1.666 121.432 120.400 -1.057 0.000 2.059 173 K HA -0.187 4.138 4.320 0.009 0.000 0.212 173 K C -0.550 175.799 176.600 -0.418 0.000 1.050 173 K CA 1.945 57.520 56.287 -1.187 0.000 0.927 173 K CB -0.893 30.791 32.500 -1.361 0.000 0.714 173 K HN 0.204 nan 8.250 nan 0.000 0.447 174 P HA -0.166 nan 4.420 nan 0.000 0.218 174 P C 1.404 178.635 177.300 -0.115 0.000 1.149 174 P CA 1.322 64.314 63.100 -0.179 0.000 0.817 174 P CB -0.036 31.558 31.700 -0.176 0.000 0.785 175 L N -1.725 119.437 121.223 -0.101 0.000 2.109 175 L HA -0.064 4.281 4.340 0.009 0.000 0.207 175 L C 2.854 179.814 176.870 0.150 0.000 1.086 175 L CA 1.220 56.073 54.840 0.022 0.000 0.760 175 L CB -1.054 41.036 42.059 0.052 0.000 0.910 175 L HN 0.100 nan 8.230 nan 0.000 0.437 176 W N 1.995 123.273 121.300 -0.037 0.000 2.335 176 W HA -0.215 4.449 4.660 0.007 0.000 0.311 176 W C 2.014 178.556 176.519 0.037 0.000 1.213 176 W CA 1.870 59.252 57.345 0.061 0.000 1.274 176 W CB -0.141 29.356 29.460 0.062 0.000 1.148 176 W HN 0.242 nan 8.180 nan 0.000 0.498 177 E N 0.358 120.635 120.200 0.129 0.000 2.077 177 E HA -0.281 4.074 4.350 0.009 0.000 0.193 177 E C 2.178 178.699 176.600 -0.131 0.000 0.989 177 E CA 1.673 58.080 56.400 0.011 0.000 0.800 177 E CB -0.445 29.275 29.700 0.033 0.000 0.746 177 E HN 0.220 nan 8.360 nan 0.000 0.452 178 K N 0.444 120.738 120.400 -0.176 0.000 2.020 178 K HA -0.210 4.115 4.320 0.009 0.000 0.212 178 K C 1.730 178.041 176.600 -0.482 0.000 1.050 178 K CA 1.654 57.733 56.287 -0.347 0.000 0.929 178 K CB -0.174 32.055 32.500 -0.452 0.000 0.714 178 K HN 0.168 nan 8.250 nan 0.000 0.443 179 Y N 0.296 120.506 120.300 -0.149 0.000 2.544 179 Y HA 0.024 4.579 4.550 0.009 0.000 0.286 179 Y C 2.406 178.151 175.900 -0.259 0.000 1.141 179 Y CA 0.424 58.418 58.100 -0.177 0.000 1.299 179 Y CB 0.419 38.784 38.460 -0.158 0.000 1.030 179 Y HN 0.106 nan 8.280 nan 0.000 0.543 180 S N -0.209 115.331 115.700 -0.266 0.000 2.371 180 S HA -0.117 4.358 4.470 0.009 0.000 0.224 180 S C 1.953 176.462 174.600 -0.152 0.000 1.029 180 S CA 0.925 58.947 58.200 -0.297 0.000 0.978 180 S CB -0.033 62.956 63.200 -0.352 0.000 0.833 180 S HN 0.272 nan 8.310 nan 0.000 0.466 181 K N 1.189 121.509 120.400 -0.134 0.000 2.217 181 K HA 0.055 4.380 4.320 0.009 0.000 0.202 181 K C 1.940 178.491 176.600 -0.082 0.000 1.051 181 K CA 0.844 57.075 56.287 -0.094 0.000 0.952 181 K CB -0.289 32.154 32.500 -0.095 0.000 0.736 181 K HN 0.262 nan 8.250 nan 0.000 0.453 182 E N 0.837 120.980 120.200 -0.094 0.000 2.158 182 E HA 0.003 4.359 4.350 0.009 0.000 0.191 182 E C 1.660 178.251 176.600 -0.016 0.000 0.982 182 E CA 1.016 57.386 56.400 -0.049 0.000 0.823 182 E CB -0.020 29.665 29.700 -0.026 0.000 0.766 182 E HN 0.239 nan 8.360 nan 0.000 0.468 183 A N 0.238 123.042 122.820 -0.027 0.000 1.970 183 A HA 0.382 4.708 4.320 0.009 0.000 0.216 183 A C 1.466 179.033 177.584 -0.030 0.000 1.170 183 A CA 0.839 52.861 52.037 -0.026 0.000 0.645 183 A CB -0.406 18.564 19.000 -0.051 0.000 0.816 183 A HN 0.304 nan 8.150 nan 0.000 0.447 184 A N 0.000 122.797 122.820 -0.039 0.000 2.254 184 A HA 0.000 4.325 4.320 0.009 0.000 0.244 184 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 184 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486