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 1nex_1_C DATA FIRST_RESID 4 DATA SEQUENCE SNVVLVSGEG ERFTVDKKIA ERSLLLKNYL XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XIVXPVPNVR SSVLQKVIEW AEHHRDSNFP DATA SEQUENCE XXXXXXXXXX XXVDSWDREF LKVDQEXLYE IILAANYLNI KPLLDAGCKV DATA SEQUENCE VAEXIRGRSP EEIRRTFNIV NDFTPEEEAA IRR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.618 174.600 0.031 0.000 1.055 4 S CA 0.000 58.214 58.200 0.024 0.000 1.107 4 S CB 0.000 63.214 63.200 0.023 0.000 0.593 5 N N 1.444 120.166 118.700 0.036 0.000 2.312 5 N HA 0.756 5.496 4.740 -0.000 0.000 0.296 5 N C -0.784 174.757 175.510 0.053 0.000 1.193 5 N CA -0.507 52.569 53.050 0.044 0.000 0.773 5 N CB 2.019 40.532 38.487 0.043 0.000 1.435 5 N HN 0.549 nan 8.380 nan 0.000 0.484 6 V N -2.020 117.931 119.914 0.060 0.000 3.074 6 V HA 0.731 4.851 4.120 -0.000 0.000 0.314 6 V C -0.259 175.877 176.094 0.070 0.000 1.117 6 V CA -0.804 61.537 62.300 0.067 0.000 1.014 6 V CB 1.792 33.655 31.823 0.066 0.000 1.057 6 V HN 0.262 nan 8.190 nan 0.000 0.438 7 V N 2.839 122.794 119.914 0.070 0.000 2.555 7 V HA 0.525 4.645 4.120 -0.000 0.000 0.302 7 V C -0.362 175.777 176.094 0.075 0.000 1.038 7 V CA -0.491 61.860 62.300 0.084 0.000 0.887 7 V CB 1.652 33.521 31.823 0.078 0.000 0.991 7 V HN 0.757 nan 8.190 nan 0.000 0.434 8 L N 5.080 126.372 121.223 0.116 0.000 2.305 8 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 8 L C -0.617 176.348 176.870 0.159 0.000 1.013 8 L CA -0.778 54.110 54.840 0.080 0.000 0.819 8 L CB 1.863 43.937 42.059 0.025 0.000 1.227 8 L HN 0.335 nan 8.230 nan 0.000 0.417 9 V N 2.218 122.193 119.914 0.103 0.000 2.432 9 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 9 V C 0.658 176.815 176.094 0.104 0.000 1.043 9 V CA -0.413 61.966 62.300 0.132 0.000 0.925 9 V CB 1.493 33.363 31.823 0.078 0.000 0.985 9 V HN 0.936 nan 8.190 nan 0.000 0.466 10 S N 3.833 119.636 115.700 0.171 0.000 2.632 10 S HA 0.350 4.820 4.470 -0.000 0.000 0.267 10 S C 1.509 176.145 174.600 0.059 0.000 1.276 10 S CA 0.068 58.326 58.200 0.096 0.000 0.998 10 S CB 1.375 64.693 63.200 0.196 0.000 0.953 10 S HN 0.975 nan 8.310 nan 0.000 0.547 11 G N -0.007 108.802 108.800 0.014 0.000 2.479 11 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 11 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 11 G C 0.846 175.756 174.900 0.017 0.000 1.115 11 G CA 0.411 45.509 45.100 -0.004 0.000 0.757 11 G HN 0.862 nan 8.290 nan 0.000 0.560 12 E N -0.222 120.004 120.200 0.043 0.000 2.437 12 E HA 0.305 4.655 4.350 -0.000 0.000 0.189 12 E C 1.736 178.366 176.600 0.050 0.000 1.054 12 E CA 0.117 56.543 56.400 0.044 0.000 0.874 12 E CB 0.042 29.776 29.700 0.055 0.000 1.011 12 E HN 0.350 nan 8.360 nan 0.000 0.474 13 G N 1.818 110.652 108.800 0.056 0.000 2.184 13 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 13 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 13 G C -0.001 174.938 174.900 0.064 0.000 0.975 13 G CA 0.058 45.190 45.100 0.053 0.000 0.642 13 G HN 0.350 nan 8.290 nan 0.000 0.536 14 E N 0.931 121.189 120.200 0.097 0.000 2.316 14 E HA 0.329 4.679 4.350 -0.000 0.000 0.275 14 E C 0.571 177.246 176.600 0.124 0.000 1.029 14 E CA -0.317 56.122 56.400 0.064 0.000 0.871 14 E CB 0.479 30.204 29.700 0.042 0.000 1.022 14 E HN 0.465 nan 8.360 nan 0.000 0.418 15 R N 2.835 123.339 120.500 0.007 0.000 2.265 15 R HA 0.345 4.685 4.340 -0.000 0.000 0.314 15 R C -0.697 175.592 176.300 -0.019 0.000 1.053 15 R CA -0.280 55.861 56.100 0.067 0.000 0.931 15 R CB 0.529 30.845 30.300 0.027 0.000 1.024 15 R HN 0.317 nan 8.270 nan 0.000 0.457 16 F N 0.765 120.731 119.950 0.026 0.000 2.449 16 F HA 0.273 4.800 4.527 -0.000 0.000 0.342 16 F C 0.372 176.191 175.800 0.032 0.000 1.127 16 F CA -0.573 57.447 58.000 0.033 0.000 0.975 16 F CB 2.252 41.277 39.000 0.041 0.000 1.146 16 F HN 0.344 nan 8.300 nan 0.000 0.444 17 T N 4.008 118.667 114.554 0.174 0.000 2.837 17 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 17 T C -0.643 174.133 174.700 0.127 0.000 0.984 17 T CA -0.527 61.645 62.100 0.119 0.000 1.049 17 T CB 1.338 70.247 68.868 0.068 0.000 0.947 17 T HN 0.545 nan 8.240 nan 0.000 0.472 18 V N 1.196 121.172 119.914 0.104 0.000 3.087 18 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 18 V C -0.968 175.165 176.094 0.066 0.000 1.187 18 V CA -1.191 61.164 62.300 0.092 0.000 0.999 18 V CB 2.254 34.140 31.823 0.105 0.000 1.049 18 V HN 0.769 nan 8.190 nan 0.000 0.431 19 D N 3.304 123.736 120.400 0.053 0.000 2.502 19 D HA -0.040 4.600 4.640 -0.000 0.000 0.249 19 D C 1.214 177.539 176.300 0.042 0.000 1.188 19 D CA 1.022 55.045 54.000 0.039 0.000 0.890 19 D CB 1.291 42.107 40.800 0.025 0.000 1.140 19 D HN 0.899 nan 8.370 nan 0.000 0.505 20 K N 4.845 125.270 120.400 0.042 0.000 2.077 20 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 20 K C 1.742 178.367 176.600 0.041 0.000 1.051 20 K CA 1.603 57.917 56.287 0.045 0.000 0.929 20 K CB -0.018 32.507 32.500 0.043 0.000 0.715 20 K HN 0.384 nan 8.250 nan 0.000 0.451 21 K N 0.640 121.059 120.400 0.031 0.000 2.032 21 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 21 K C 2.181 178.800 176.600 0.032 0.000 1.048 21 K CA 1.848 58.151 56.287 0.026 0.000 0.927 21 K CB -0.154 32.354 32.500 0.012 0.000 0.712 21 K HN 0.264 nan 8.250 nan 0.000 0.441 22 I N 0.945 121.534 120.570 0.031 0.000 2.252 22 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 22 I C 2.527 178.684 176.117 0.067 0.000 1.102 22 I CA 1.067 62.392 61.300 0.041 0.000 1.385 22 I CB -0.441 37.579 38.000 0.033 0.000 1.064 22 I HN 0.249 nan 8.210 nan 0.000 0.414 23 A N 0.483 123.341 122.820 0.063 0.000 1.940 23 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 23 A C 2.101 179.723 177.584 0.063 0.000 1.176 23 A CA 1.574 53.650 52.037 0.065 0.000 0.631 23 A CB -0.680 18.353 19.000 0.055 0.000 0.814 23 A HN 0.451 nan 8.150 nan 0.000 0.446 24 E N -0.949 119.286 120.200 0.059 0.000 2.492 24 E HA -0.214 4.136 4.350 -0.000 0.000 0.204 24 E C 1.875 178.516 176.600 0.069 0.000 1.073 24 E CA 0.461 56.895 56.400 0.057 0.000 0.887 24 E CB -0.101 29.629 29.700 0.050 0.000 0.813 24 E HN 0.445 nan 8.360 nan 0.000 0.562 25 R N 0.908 121.465 120.500 0.094 0.000 2.159 25 R HA -0.053 4.287 4.340 -0.000 0.000 0.237 25 R C 0.866 177.229 176.300 0.106 0.000 1.131 25 R CA 0.769 56.952 56.100 0.138 0.000 0.982 25 R CB -0.129 30.298 30.300 0.212 0.000 0.868 25 R HN -0.082 nan 8.270 nan 0.000 0.453 26 S N 0.096 115.836 115.700 0.067 0.000 2.400 26 S HA 0.136 4.606 4.470 -0.000 0.000 0.295 26 S C 1.241 175.843 174.600 0.004 0.000 1.113 26 S CA -0.569 57.641 58.200 0.017 0.000 1.064 26 S CB 0.235 63.431 63.200 -0.008 0.000 0.990 26 S HN 0.338 nan 8.310 nan 0.000 0.502 27 L N 4.455 125.675 121.223 -0.005 0.000 2.187 27 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 27 L C 2.255 179.113 176.870 -0.020 0.000 1.100 27 L CA 0.645 55.483 54.840 -0.004 0.000 0.765 27 L CB -0.537 41.515 42.059 -0.011 0.000 0.904 27 L HN 0.595 nan 8.230 nan 0.000 0.437 28 L N -0.392 120.791 121.223 -0.067 0.000 2.046 28 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 28 L C 2.242 179.093 176.870 -0.032 0.000 1.077 28 L CA 1.624 56.404 54.840 -0.101 0.000 0.747 28 L CB -0.508 41.404 42.059 -0.245 0.000 0.896 28 L HN 0.148 nan 8.230 nan 0.000 0.432 29 L N -0.305 120.899 121.223 -0.032 0.000 2.023 29 L HA -0.189 4.151 4.340 -0.000 0.000 0.205 29 L C 2.470 179.397 176.870 0.096 0.000 1.073 29 L CA 1.839 56.685 54.840 0.009 0.000 0.745 29 L CB -1.180 40.874 42.059 -0.007 0.000 0.900 29 L HN 0.374 nan 8.230 nan 0.000 0.435 30 K N -0.020 120.415 120.400 0.059 0.000 2.059 30 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 30 K C 1.810 178.452 176.600 0.069 0.000 1.050 30 K CA 2.365 58.688 56.287 0.060 0.000 0.927 30 K CB -0.113 32.411 32.500 0.041 0.000 0.714 30 K HN 0.551 nan 8.250 nan 0.000 0.447 31 N N -0.986 117.753 118.700 0.065 0.000 2.270 31 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 31 N C 1.583 177.146 175.510 0.089 0.000 1.016 31 N CA 0.460 53.544 53.050 0.057 0.000 0.870 31 N CB -0.125 38.385 38.487 0.037 0.000 0.979 31 N HN 0.181 nan 8.380 nan 0.000 0.431 32 Y N 2.349 122.641 120.300 -0.014 0.000 2.228 32 Y HA -0.190 4.360 4.550 0.000 0.000 0.285 32 Y C 0.673 176.574 175.900 0.001 0.000 1.178 32 Y CA 0.924 59.020 58.100 -0.006 0.000 1.202 32 Y CB -0.360 38.098 38.460 -0.002 0.000 0.974 32 Y HN -0.027 nan 8.280 nan 0.000 0.527 79 V N 2.434 122.362 119.914 0.023 0.000 2.204 79 V HA 0.308 4.428 4.120 -0.000 0.000 0.264 79 V C -2.231 173.829 176.094 -0.056 0.000 1.106 79 V CA -1.334 60.997 62.300 0.052 0.000 0.947 79 V CB 0.668 32.503 31.823 0.019 0.000 1.164 79 V HN 0.467 nan 8.190 nan 0.000 0.461 80 P HA 0.090 nan 4.420 nan 0.000 0.262 80 P C 0.561 177.699 177.300 -0.270 0.000 1.182 80 P CA 0.513 63.504 63.100 -0.181 0.000 0.761 80 P CB 0.167 31.757 31.700 -0.184 0.000 0.795 81 N N -0.391 118.211 118.700 -0.165 0.000 2.725 81 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 81 N C -0.892 174.529 175.510 -0.148 0.000 1.103 81 N CA 0.695 53.656 53.050 -0.149 0.000 0.707 81 N CB -1.638 36.745 38.487 -0.174 0.000 1.043 81 N HN 0.152 nan 8.380 nan 0.000 0.553 82 V N 0.838 120.680 119.914 -0.121 0.000 2.444 82 V HA 0.271 4.391 4.120 -0.000 0.000 0.294 82 V C 0.972 177.032 176.094 -0.056 0.000 1.022 82 V CA -0.780 61.459 62.300 -0.101 0.000 0.850 82 V CB 2.267 34.028 31.823 -0.104 0.000 0.992 82 V HN 0.088 nan 8.190 nan 0.000 0.426 83 R N 2.346 122.821 120.500 -0.042 0.000 2.570 83 R HA 0.105 4.445 4.340 -0.000 0.000 0.277 83 R C 1.408 177.717 176.300 0.014 0.000 1.039 83 R CA 0.107 56.203 56.100 -0.005 0.000 1.065 83 R CB 0.722 31.020 30.300 -0.003 0.000 0.964 83 R HN 0.848 nan 8.270 nan 0.000 0.428 84 S N 1.452 117.202 115.700 0.082 0.000 2.378 84 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 84 S C 2.012 176.711 174.600 0.164 0.000 1.052 84 S CA 2.243 60.562 58.200 0.199 0.000 1.084 84 S CB -0.175 63.186 63.200 0.268 0.000 0.950 84 S HN 0.852 nan 8.310 nan 0.000 0.440 85 S N 1.208 116.977 115.700 0.115 0.000 2.383 85 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 85 S C 1.867 176.490 174.600 0.037 0.000 1.030 85 S CA 1.438 59.692 58.200 0.091 0.000 1.002 85 S CB -0.854 62.379 63.200 0.054 0.000 0.829 85 S HN 0.318 nan 8.310 nan 0.000 0.467 86 V N 1.758 121.669 119.914 -0.005 0.000 2.307 86 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 86 V C 2.480 178.534 176.094 -0.065 0.000 1.045 86 V CA 1.691 63.968 62.300 -0.038 0.000 1.024 86 V CB -0.926 30.862 31.823 -0.057 0.000 0.651 86 V HN 0.465 nan 8.190 nan 0.000 0.449 87 L N 0.095 121.226 121.223 -0.153 0.000 2.093 87 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 87 L C 2.488 179.141 176.870 -0.362 0.000 1.085 87 L CA 2.112 56.770 54.840 -0.302 0.000 0.755 87 L CB -0.792 40.960 42.059 -0.513 0.000 0.904 87 L HN 0.408 nan 8.230 nan 0.000 0.435 88 Q N -0.768 118.845 119.800 -0.312 0.000 2.124 88 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 88 Q C 2.172 178.246 176.000 0.125 0.000 0.977 88 Q CA 1.809 57.601 55.803 -0.020 0.000 0.850 88 Q CB 0.017 28.943 28.738 0.312 0.000 0.901 88 Q HN 0.373 nan 8.270 nan 0.000 0.429 89 K N -0.534 119.946 120.400 0.133 0.000 2.057 89 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 89 K C 1.845 178.693 176.600 0.413 0.000 1.050 89 K CA 1.072 57.532 56.287 0.289 0.000 0.935 89 K CB -0.239 32.345 32.500 0.140 0.000 0.715 89 K HN 0.075 nan 8.250 nan 0.000 0.439 90 V N 1.038 121.085 119.914 0.222 0.000 2.295 90 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 90 V C 2.131 178.374 176.094 0.250 0.000 1.049 90 V CA 1.938 64.365 62.300 0.212 0.000 1.024 90 V CB -0.360 31.495 31.823 0.054 0.000 0.648 90 V HN 0.297 nan 8.190 nan 0.000 0.447 91 I N 0.143 120.800 120.570 0.146 0.000 2.163 91 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 91 I C 2.609 178.859 176.117 0.222 0.000 1.085 91 I CA 2.206 63.600 61.300 0.156 0.000 1.347 91 I CB -0.551 37.506 38.000 0.094 0.000 1.044 91 I HN 0.479 nan 8.210 nan 0.000 0.408 92 E N 0.620 120.972 120.200 0.254 0.000 2.130 92 E HA -0.319 4.031 4.350 -0.000 0.000 0.196 92 E C 2.167 178.931 176.600 0.273 0.000 0.998 92 E CA 1.906 58.470 56.400 0.273 0.000 0.806 92 E CB -0.362 29.544 29.700 0.343 0.000 0.738 92 E HN 0.571 nan 8.360 nan 0.000 0.459 93 W N 0.775 122.099 121.300 0.039 0.000 2.381 93 W HA -0.028 4.632 4.660 -0.000 0.000 0.301 93 W C 2.327 178.949 176.519 0.172 0.000 1.205 93 W CA 2.056 59.387 57.345 -0.024 0.000 1.285 93 W CB -0.363 28.939 29.460 -0.263 0.000 1.133 93 W HN 0.212 nan 8.180 nan 0.000 0.521 94 A N 0.577 123.663 122.820 0.443 0.000 1.858 94 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 94 A C 1.786 179.397 177.584 0.046 0.000 1.190 94 A CA 2.088 54.297 52.037 0.286 0.000 0.617 94 A CB -0.990 18.186 19.000 0.293 0.000 0.827 94 A HN 0.478 nan 8.150 nan 0.000 0.443 95 E N -1.271 118.959 120.200 0.050 0.000 2.058 95 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 95 E C 2.069 178.579 176.600 -0.151 0.000 0.997 95 E CA 1.179 57.565 56.400 -0.023 0.000 0.801 95 E CB -0.433 29.280 29.700 0.022 0.000 0.746 95 E HN 0.782 nan 8.360 nan 0.000 0.450 96 H N 0.468 119.336 119.070 -0.336 0.000 2.489 96 H HA -0.106 4.450 4.556 -0.000 0.000 0.295 96 H C 0.530 175.330 175.328 -0.879 0.000 1.082 96 H CA 1.371 57.015 56.048 -0.674 0.000 1.295 96 H CB 0.117 29.246 29.762 -1.056 0.000 1.380 96 H HN 0.257 nan 8.280 nan 0.000 0.548 97 H N 0.095 118.897 119.070 -0.446 0.000 2.488 97 H HA 0.131 4.687 4.556 -0.000 0.000 0.294 97 H C 1.982 177.122 175.328 -0.312 0.000 1.088 97 H CA -0.068 55.705 56.048 -0.459 0.000 1.086 97 H CB 0.323 29.652 29.762 -0.721 0.000 1.569 97 H HN 0.392 nan 8.280 nan 0.000 0.548 98 R N -0.108 120.270 120.500 -0.203 0.000 2.159 98 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 98 R C -0.325 175.896 176.300 -0.131 0.000 1.131 98 R CA 1.608 57.632 56.100 -0.127 0.000 0.982 98 R CB 0.076 30.301 30.300 -0.125 0.000 0.868 98 R HN 0.169 nan 8.270 nan 0.000 0.453 99 D N 0.661 120.949 120.400 -0.188 0.000 2.670 99 D HA 0.223 4.863 4.640 -0.000 0.000 0.255 99 D C -0.725 175.449 176.300 -0.211 0.000 1.286 99 D CA -0.049 53.846 54.000 -0.175 0.000 0.830 99 D CB 1.108 41.804 40.800 -0.174 0.000 1.065 99 D HN 0.076 nan 8.370 nan 0.000 0.486 100 S N 0.519 116.070 115.700 -0.248 0.000 2.593 100 S HA 0.497 4.967 4.470 -0.000 0.000 0.297 100 S C -0.049 174.231 174.600 -0.533 0.000 1.112 100 S CA -0.718 57.248 58.200 -0.390 0.000 1.043 100 S CB 1.445 64.404 63.200 -0.402 0.000 1.054 100 S HN 0.081 nan 8.310 nan 0.000 0.516 101 N N 0.724 119.057 118.700 -0.611 0.000 2.321 101 N HA 0.670 5.410 4.740 -0.000 0.000 0.299 101 N C -1.462 173.698 175.510 -0.583 0.000 1.048 101 N CA -0.342 52.436 53.050 -0.453 0.000 0.836 101 N CB 0.892 39.255 38.487 -0.208 0.000 1.269 101 N HN 0.433 nan 8.380 nan 0.000 0.486 102 F N -0.024 119.945 119.950 0.033 0.000 2.588 102 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 102 F C -1.347 174.472 175.800 0.031 0.000 1.069 102 F CA -1.658 56.366 58.000 0.040 0.000 0.931 102 F CB 0.471 39.507 39.000 0.058 0.000 1.260 102 F HN 0.281 nan 8.300 nan 0.000 0.465 117 D N 1.272 121.751 120.400 0.132 0.000 2.784 117 D HA 0.725 5.365 4.640 -0.000 0.000 0.256 117 D C 0.600 177.004 176.300 0.173 0.000 1.129 117 D CA 0.230 54.340 54.000 0.183 0.000 1.102 117 D CB 2.361 43.292 40.800 0.219 0.000 1.330 117 D HN 0.443 nan 8.370 nan 0.000 0.626 118 S N -1.675 114.159 115.700 0.223 0.000 4.772 118 S HA -0.037 4.433 4.470 -0.000 0.000 0.177 118 S C 0.666 175.416 174.600 0.250 0.000 1.117 118 S CA -0.125 58.198 58.200 0.206 0.000 1.250 118 S CB -0.701 62.621 63.200 0.204 0.000 1.749 118 S HN 0.583 nan 8.310 nan 0.000 0.589 119 W N 2.938 124.305 121.300 0.112 0.000 2.408 119 W HA 0.097 4.757 4.660 -0.000 0.000 0.311 119 W C 1.405 178.014 176.519 0.150 0.000 1.190 119 W CA 2.281 59.672 57.345 0.077 0.000 1.321 119 W CB -0.640 28.800 29.460 -0.033 0.000 1.143 119 W HN 0.396 nan 8.180 nan 0.000 0.501 120 D N -0.194 120.471 120.400 0.442 0.000 2.172 120 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 120 D C 2.180 178.604 176.300 0.206 0.000 0.999 120 D CA 1.335 55.569 54.000 0.391 0.000 0.856 120 D CB -0.395 40.700 40.800 0.492 0.000 0.934 120 D HN 0.037 nan 8.370 nan 0.000 0.453 121 R N 0.196 120.785 120.500 0.148 0.000 2.096 121 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 121 R C 1.889 178.190 176.300 0.003 0.000 1.127 121 R CA 0.940 57.085 56.100 0.075 0.000 0.968 121 R CB -0.096 30.254 30.300 0.083 0.000 0.861 121 R HN 0.159 nan 8.270 nan 0.000 0.440 122 E N -0.340 119.832 120.200 -0.047 0.000 2.122 122 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 122 E C 1.514 178.008 176.600 -0.176 0.000 0.977 122 E CA 0.515 56.847 56.400 -0.112 0.000 0.820 122 E CB -0.351 29.270 29.700 -0.133 0.000 0.770 122 E HN 0.191 nan 8.360 nan 0.000 0.462 123 F N 0.398 120.077 119.950 -0.452 0.000 2.234 123 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 123 F C 1.358 177.026 175.800 -0.219 0.000 1.087 123 F CA 1.065 58.785 58.000 -0.468 0.000 1.340 123 F CB 0.115 38.681 39.000 -0.724 0.000 1.031 123 F HN -0.008 nan 8.300 nan 0.000 0.500 124 L N 0.427 121.518 121.223 -0.221 0.000 2.611 124 L HA 0.092 4.432 4.340 -0.000 0.000 0.229 124 L C 1.016 177.774 176.870 -0.188 0.000 1.137 124 L CA 0.084 54.768 54.840 -0.261 0.000 0.901 124 L CB -0.443 41.570 42.059 -0.077 0.000 1.098 124 L HN -0.136 nan 8.230 nan 0.000 0.456 125 K N 2.153 122.452 120.400 -0.169 0.000 3.000 125 K HA 0.130 4.450 4.320 -0.000 0.000 0.265 125 K C -0.197 176.325 176.600 -0.129 0.000 1.260 125 K CA -0.060 56.158 56.287 -0.116 0.000 1.209 125 K CB -0.299 32.148 32.500 -0.089 0.000 1.484 125 K HN 0.142 nan 8.250 nan 0.000 0.283 126 V N -1.896 117.932 119.914 -0.143 0.000 3.240 126 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 126 V C -0.185 175.860 176.094 -0.081 0.000 1.227 126 V CA -1.090 61.133 62.300 -0.128 0.000 1.047 126 V CB 1.229 32.946 31.823 -0.177 0.000 1.203 126 V HN 0.374 nan 8.190 nan 0.000 0.471 127 D N -0.787 119.575 120.400 -0.063 0.000 2.354 127 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 127 D C 0.882 177.173 176.300 -0.016 0.000 1.138 127 D CA -0.251 53.726 54.000 -0.038 0.000 0.958 127 D CB 0.769 41.551 40.800 -0.030 0.000 1.144 127 D HN 0.611 nan 8.370 nan 0.000 0.458 128 Q N -0.603 119.200 119.800 0.005 0.000 2.112 128 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 128 Q C 0.562 176.603 176.000 0.068 0.000 0.987 128 Q CA 1.050 56.883 55.803 0.049 0.000 0.858 128 Q CB -0.131 28.647 28.738 0.066 0.000 0.905 128 Q HN 0.533 nan 8.270 nan 0.000 0.420 132 Y N 1.623 121.893 120.300 -0.050 0.000 2.070 132 Y HA -0.184 4.366 4.550 -0.000 0.000 0.280 132 Y C 2.213 178.080 175.900 -0.055 0.000 1.148 132 Y CA 2.688 60.760 58.100 -0.047 0.000 1.125 132 Y CB -0.136 38.303 38.460 -0.036 0.000 0.975 132 Y HN 0.369 nan 8.280 nan 0.000 0.492 133 E N 0.074 120.179 120.200 -0.157 0.000 2.110 133 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 133 E C 2.279 178.762 176.600 -0.195 0.000 0.988 133 E CA 1.584 57.846 56.400 -0.231 0.000 0.804 133 E CB -0.264 29.384 29.700 -0.086 0.000 0.745 133 E HN 0.560 nan 8.360 nan 0.000 0.458 134 I N 0.614 121.097 120.570 -0.145 0.000 2.179 134 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 134 I C 2.207 178.234 176.117 -0.151 0.000 1.088 134 I CA 1.083 62.304 61.300 -0.131 0.000 1.357 134 I CB -0.184 37.736 38.000 -0.133 0.000 1.051 134 I HN 0.142 nan 8.210 nan 0.000 0.409 135 I N 0.389 120.860 120.570 -0.165 0.000 2.286 135 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 135 I C 2.384 178.394 176.117 -0.179 0.000 1.115 135 I CA 1.348 62.550 61.300 -0.163 0.000 1.392 135 I CB -0.199 37.719 38.000 -0.136 0.000 1.065 135 I HN 0.234 nan 8.210 nan 0.000 0.418 136 L N 0.142 121.215 121.223 -0.251 0.000 2.072 136 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 136 L C 2.836 179.633 176.870 -0.121 0.000 1.079 136 L CA 1.144 55.844 54.840 -0.233 0.000 0.752 136 L CB -0.648 41.184 42.059 -0.378 0.000 0.906 136 L HN 0.221 nan 8.230 nan 0.000 0.436 137 A N 0.131 122.878 122.820 -0.121 0.000 1.898 137 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 137 A C 2.533 180.100 177.584 -0.029 0.000 1.181 137 A CA 1.619 53.626 52.037 -0.050 0.000 0.620 137 A CB -0.635 18.321 19.000 -0.072 0.000 0.819 137 A HN 0.383 nan 8.150 nan 0.000 0.442 138 A N 0.613 123.377 122.820 -0.093 0.000 1.865 138 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 138 A C 2.001 179.527 177.584 -0.095 0.000 1.191 138 A CA 2.304 54.264 52.037 -0.128 0.000 0.623 138 A CB -0.866 18.013 19.000 -0.201 0.000 0.826 138 A HN 0.626 nan 8.150 nan 0.000 0.444 139 N N -1.374 117.277 118.700 -0.081 0.000 2.061 139 N HA -0.245 4.495 4.740 -0.000 0.000 0.193 139 N C 1.623 177.121 175.510 -0.021 0.000 1.030 139 N CA 2.289 55.304 53.050 -0.057 0.000 0.856 139 N CB -0.574 37.881 38.487 -0.053 0.000 1.023 139 N HN 0.529 nan 8.380 nan 0.000 0.424 140 Y N 0.581 120.824 120.300 -0.094 0.000 2.145 140 Y HA -0.001 4.549 4.550 0.000 0.000 0.286 140 Y C 1.882 177.743 175.900 -0.065 0.000 1.145 140 Y CA 1.353 59.408 58.100 -0.075 0.000 1.148 140 Y CB -0.264 38.148 38.460 -0.081 0.000 0.981 140 Y HN 0.105 nan 8.280 nan 0.000 0.507 141 L N 0.986 122.139 121.223 -0.117 0.000 2.551 141 L HA -0.123 4.217 4.340 -0.000 0.000 0.228 141 L C 0.616 177.394 176.870 -0.154 0.000 1.153 141 L CA 1.242 55.981 54.840 -0.169 0.000 0.851 141 L CB -1.494 40.534 42.059 -0.052 0.000 0.959 141 L HN 0.473 nan 8.230 nan 0.000 0.451 142 N N 1.204 119.822 118.700 -0.138 0.000 2.681 142 N HA -0.241 4.499 4.740 -0.000 0.000 0.259 142 N C -0.444 175.021 175.510 -0.075 0.000 1.066 142 N CA 0.380 53.368 53.050 -0.104 0.000 0.717 142 N CB -1.327 37.096 38.487 -0.106 0.000 0.885 142 N HN 0.355 nan 8.380 nan 0.000 0.547 143 I N 1.510 122.024 120.570 -0.093 0.000 2.620 143 I HA 0.073 4.243 4.170 -0.000 0.000 0.280 143 I C 1.427 177.448 176.117 -0.160 0.000 1.143 143 I CA -0.703 60.540 61.300 -0.095 0.000 1.163 143 I CB 0.759 38.685 38.000 -0.123 0.000 1.461 143 I HN 0.153 nan 8.210 nan 0.000 0.530 144 K N 4.099 124.433 120.400 -0.111 0.000 2.071 144 K HA -0.193 4.127 4.320 -0.000 0.000 0.217 144 K C -0.849 175.620 176.600 -0.218 0.000 1.054 144 K CA 2.508 58.718 56.287 -0.129 0.000 0.937 144 K CB -0.647 31.811 32.500 -0.070 0.000 0.719 144 K HN 0.319 nan 8.250 nan 0.000 0.454 145 P HA -0.170 nan 4.420 nan 0.000 0.215 145 P C 1.162 178.125 177.300 -0.562 0.000 1.153 145 P CA 0.983 63.765 63.100 -0.529 0.000 0.853 145 P CB 0.042 31.294 31.700 -0.746 0.000 0.788 146 L N -1.216 119.540 121.223 -0.779 0.000 2.109 146 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 146 L C 2.084 178.658 176.870 -0.494 0.000 1.086 146 L CA 1.510 55.746 54.840 -1.007 0.000 0.760 146 L CB -1.526 39.750 42.059 -1.306 0.000 0.910 146 L HN -0.147 nan 8.230 nan 0.000 0.437 147 L N -0.146 120.865 121.223 -0.352 0.000 1.989 147 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 147 L C 2.114 178.878 176.870 -0.176 0.000 1.071 147 L CA 2.045 56.752 54.840 -0.222 0.000 0.749 147 L CB -1.152 40.806 42.059 -0.168 0.000 0.890 147 L HN 0.338 nan 8.230 nan 0.000 0.431 148 D N 0.013 120.308 120.400 -0.175 0.000 2.092 148 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 148 D C 2.203 178.443 176.300 -0.100 0.000 0.994 148 D CA 1.714 55.641 54.000 -0.120 0.000 0.828 148 D CB -0.495 40.235 40.800 -0.118 0.000 0.963 148 D HN 0.489 nan 8.370 nan 0.000 0.450 149 A N 1.097 123.841 122.820 -0.127 0.000 1.903 149 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 149 A C 2.438 179.995 177.584 -0.044 0.000 1.191 149 A CA 2.686 54.688 52.037 -0.057 0.000 0.638 149 A CB -1.334 17.641 19.000 -0.041 0.000 0.823 149 A HN 0.333 nan 8.150 nan 0.000 0.451 150 G N -1.115 107.631 108.800 -0.090 0.000 2.446 150 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 150 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 150 G C 1.600 176.477 174.900 -0.039 0.000 1.168 150 G CA 1.340 46.399 45.100 -0.068 0.000 0.771 150 G HN 0.557 nan 8.290 nan 0.000 0.551 151 C N 0.421 119.693 119.300 -0.048 0.000 2.422 151 C HA 0.055 4.514 4.460 -0.000 0.000 0.279 151 C C 2.853 177.839 174.990 -0.006 0.000 1.305 151 C CA 0.923 59.925 59.018 -0.027 0.000 1.757 151 C CB -0.635 27.082 27.740 -0.038 0.000 1.962 151 C HN 0.466 nan 8.230 nan 0.000 0.499 152 K N 0.686 121.083 120.400 -0.006 0.000 2.057 152 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 152 K C 1.882 178.497 176.600 0.025 0.000 1.049 152 K CA 1.248 57.543 56.287 0.013 0.000 0.931 152 K CB -0.309 32.202 32.500 0.018 0.000 0.714 152 K HN 0.371 nan 8.250 nan 0.000 0.440 153 V N 1.177 121.105 119.914 0.023 0.000 2.407 153 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 153 V C 2.294 178.416 176.094 0.048 0.000 1.055 153 V CA 1.446 63.764 62.300 0.030 0.000 1.049 153 V CB -0.411 31.422 31.823 0.017 0.000 0.662 153 V HN 0.075 nan 8.190 nan 0.000 0.455 154 V N 0.399 120.346 119.914 0.055 0.000 2.307 154 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 154 V C 2.747 178.905 176.094 0.108 0.000 1.045 154 V CA 1.949 64.309 62.300 0.101 0.000 1.024 154 V CB -1.138 30.726 31.823 0.068 0.000 0.651 154 V HN 0.550 nan 8.190 nan 0.000 0.449 155 A N -0.469 122.388 122.820 0.062 0.000 1.940 155 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 155 A C 1.533 179.154 177.584 0.062 0.000 1.176 155 A CA 1.400 53.470 52.037 0.055 0.000 0.631 155 A CB -0.338 18.682 19.000 0.032 0.000 0.814 155 A HN 0.624 nan 8.150 nan 0.000 0.446 159 R N 2.596 123.129 120.500 0.055 0.000 2.474 159 R HA 0.024 4.364 4.340 -0.000 0.000 0.290 159 R C 1.197 177.514 176.300 0.029 0.000 0.918 159 R CA 1.625 57.747 56.100 0.038 0.000 1.130 159 R CB -0.054 30.266 30.300 0.033 0.000 0.881 159 R HN 0.553 nan 8.270 nan 0.000 0.416 160 G N 3.594 112.410 108.800 0.026 0.000 2.180 160 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 160 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 160 G C 0.021 174.931 174.900 0.018 0.000 0.989 160 G CA 0.502 45.614 45.100 0.020 0.000 0.692 160 G HN 0.570 nan 8.290 nan 0.000 0.526 161 R N 0.187 120.702 120.500 0.024 0.000 2.674 161 R HA 0.665 5.005 4.340 -0.000 0.000 0.266 161 R C 0.710 177.027 176.300 0.029 0.000 1.016 161 R CA 0.175 56.288 56.100 0.022 0.000 1.062 161 R CB 1.351 31.664 30.300 0.021 0.000 1.142 161 R HN 0.530 nan 8.270 nan 0.000 0.517 162 S N 0.160 115.875 115.700 0.025 0.000 2.687 162 S HA 0.331 4.801 4.470 -0.000 0.000 0.283 162 S C -1.926 172.701 174.600 0.044 0.000 1.170 162 S CA -1.262 56.956 58.200 0.030 0.000 1.008 162 S CB 1.867 65.080 63.200 0.022 0.000 1.026 162 S HN 0.185 nan 8.310 nan 0.000 0.541 163 P HA -0.160 nan 4.420 nan 0.000 0.217 163 P C 1.498 178.841 177.300 0.072 0.000 1.158 163 P CA 1.308 64.453 63.100 0.075 0.000 0.887 163 P CB 0.078 31.826 31.700 0.079 0.000 0.792 164 E N -0.441 119.791 120.200 0.053 0.000 2.106 164 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 164 E C 1.937 178.554 176.600 0.027 0.000 0.984 164 E CA 1.173 57.597 56.400 0.041 0.000 0.806 164 E CB -0.423 29.294 29.700 0.029 0.000 0.750 164 E HN 0.416 nan 8.360 nan 0.000 0.458 165 E N 0.175 120.387 120.200 0.020 0.000 2.106 165 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 165 E C 2.253 178.850 176.600 -0.004 0.000 0.984 165 E CA 0.713 57.112 56.400 -0.000 0.000 0.806 165 E CB -0.094 29.604 29.700 -0.003 0.000 0.750 165 E HN 0.273 nan 8.360 nan 0.000 0.458 166 I N 0.877 121.472 120.570 0.042 0.000 2.315 166 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 166 I C 2.437 178.633 176.117 0.133 0.000 1.117 166 I CA 1.007 62.368 61.300 0.102 0.000 1.404 166 I CB -0.226 37.872 38.000 0.164 0.000 1.071 166 I HN 0.028 nan 8.210 nan 0.000 0.419 167 R N 0.375 120.932 120.500 0.095 0.000 2.081 167 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 167 R C 2.362 178.686 176.300 0.040 0.000 1.131 167 R CA 0.938 57.090 56.100 0.087 0.000 0.960 167 R CB -0.243 30.092 30.300 0.057 0.000 0.856 167 R HN 0.249 nan 8.270 nan 0.000 0.436 168 R N 0.018 120.514 120.500 -0.006 0.000 2.148 168 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 168 R C 2.010 178.246 176.300 -0.107 0.000 1.088 168 R CA 1.166 57.241 56.100 -0.042 0.000 0.985 168 R CB -0.661 29.614 30.300 -0.042 0.000 0.880 168 R HN 0.242 nan 8.270 nan 0.000 0.451 169 T N 0.437 114.873 114.554 -0.196 0.000 2.821 169 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 169 T C 0.956 175.313 174.700 -0.572 0.000 1.046 169 T CA 1.141 62.973 62.100 -0.447 0.000 1.139 169 T CB -0.111 68.338 68.868 -0.698 0.000 0.871 169 T HN 0.128 nan 8.240 nan 0.000 0.454 170 F N 0.647 120.579 119.950 -0.031 0.000 2.678 170 F HA 0.390 4.917 4.527 -0.000 0.000 0.305 170 F C 0.944 176.715 175.800 -0.049 0.000 1.090 170 F CA -0.916 57.058 58.000 -0.043 0.000 1.272 170 F CB -0.536 38.437 39.000 -0.045 0.000 1.060 170 F HN 0.018 nan 8.300 nan 0.000 0.576 171 N N 1.680 120.422 118.700 0.069 0.000 2.738 171 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 171 N C -0.379 175.155 175.510 0.040 0.000 1.047 171 N CA 0.170 53.239 53.050 0.031 0.000 0.707 171 N CB -1.296 37.196 38.487 0.009 0.000 0.937 171 N HN 0.420 nan 8.380 nan 0.000 0.545 172 I N 0.145 120.753 120.570 0.063 0.000 2.532 172 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 172 I C 0.416 176.529 176.117 -0.007 0.000 1.014 172 I CA -0.854 60.460 61.300 0.024 0.000 1.340 172 I CB 1.068 39.090 38.000 0.037 0.000 1.422 172 I HN -0.078 nan 8.210 nan 0.000 0.528 173 V N 5.860 125.749 119.914 -0.041 0.000 2.439 173 V HA 0.107 4.226 4.120 -0.000 0.000 0.282 173 V C 0.130 176.170 176.094 -0.090 0.000 1.039 173 V CA -0.620 61.649 62.300 -0.052 0.000 0.913 173 V CB 1.484 33.273 31.823 -0.056 0.000 0.983 173 V HN 0.698 nan 8.190 nan 0.000 0.460 174 N N 3.226 121.889 118.700 -0.062 0.000 2.421 174 N HA 0.080 4.820 4.740 -0.000 0.000 0.260 174 N C 0.415 175.855 175.510 -0.116 0.000 1.173 174 N CA -0.412 52.592 53.050 -0.077 0.000 0.960 174 N CB 0.515 39.023 38.487 0.035 0.000 1.273 174 N HN 0.719 nan 8.380 nan 0.000 0.497 175 D N 2.388 122.622 120.400 -0.275 0.000 2.358 175 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 175 D C -0.492 175.709 176.300 -0.165 0.000 1.123 175 D CA -0.258 53.616 54.000 -0.210 0.000 0.833 175 D CB -0.420 40.248 40.800 -0.220 0.000 0.946 175 D HN 0.239 nan 8.370 nan 0.000 0.505 176 F N 2.170 122.119 119.950 -0.003 0.000 2.443 176 F HA 0.245 4.772 4.527 -0.000 0.000 0.353 176 F C 1.572 177.370 175.800 -0.002 0.000 1.101 176 F CA -0.990 57.008 58.000 -0.003 0.000 1.226 176 F CB 0.642 39.641 39.000 -0.002 0.000 1.140 176 F HN -0.215 nan 8.300 nan 0.000 0.557 177 T N 1.083 115.762 114.554 0.208 0.000 2.918 177 T HA 0.150 4.500 4.350 -0.000 0.000 0.302 177 T C -1.879 172.873 174.700 0.086 0.000 1.045 177 T CA -1.523 60.642 62.100 0.108 0.000 1.114 177 T CB 1.048 69.961 68.868 0.075 0.000 0.965 177 T HN 0.311 nan 8.240 nan 0.000 0.540 178 P HA -0.185 nan 4.420 nan 0.000 0.218 178 P C 1.449 178.759 177.300 0.016 0.000 1.152 178 P CA 1.295 64.415 63.100 0.034 0.000 0.857 178 P CB 0.137 31.851 31.700 0.023 0.000 0.787 179 E N -0.335 119.876 120.200 0.017 0.000 2.007 179 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 179 E C 1.958 178.548 176.600 -0.017 0.000 0.999 179 E CA 1.041 57.442 56.400 0.002 0.000 0.811 179 E CB -0.320 29.385 29.700 0.008 0.000 0.762 179 E HN 0.067 nan 8.360 nan 0.000 0.450 180 E N 0.651 120.849 120.200 -0.003 0.000 2.130 180 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 180 E C 1.951 178.438 176.600 -0.187 0.000 0.998 180 E CA 1.084 57.452 56.400 -0.054 0.000 0.806 180 E CB -0.177 29.552 29.700 0.049 0.000 0.738 180 E HN 0.411 nan 8.360 nan 0.000 0.459 181 E N 0.239 120.358 120.200 -0.135 0.000 2.017 181 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 181 E C 2.012 178.523 176.600 -0.149 0.000 0.997 181 E CA 1.076 57.362 56.400 -0.189 0.000 0.804 181 E CB -0.121 29.556 29.700 -0.038 0.000 0.757 181 E HN 0.223 nan 8.360 nan 0.000 0.448 182 A N 0.816 123.587 122.820 -0.081 0.000 2.032 182 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 182 A C 2.125 179.664 177.584 -0.075 0.000 1.165 182 A CA 1.685 53.685 52.037 -0.062 0.000 0.645 182 A CB -0.416 18.562 19.000 -0.037 0.000 0.807 182 A HN 0.307 nan 8.150 nan 0.000 0.453 183 A N -1.006 121.756 122.820 -0.095 0.000 2.251 183 A HA 0.407 4.727 4.320 -0.000 0.000 0.209 183 A C 1.213 178.724 177.584 -0.121 0.000 1.187 183 A CA 0.164 52.147 52.037 -0.090 0.000 0.823 183 A CB -0.273 18.682 19.000 -0.076 0.000 0.846 183 A HN 0.438 nan 8.150 nan 0.000 0.486 184 I N -0.119 120.349 120.570 -0.171 0.000 3.874 184 I HA 0.095 4.265 4.170 -0.000 0.000 0.331 184 I C 1.455 177.497 176.117 -0.126 0.000 1.489 184 I CA 0.098 61.282 61.300 -0.194 0.000 1.187 184 I CB -0.191 37.590 38.000 -0.364 0.000 1.150 184 I HN 0.461 nan 8.210 nan 0.000 0.412 185 R N 0.191 120.638 120.500 -0.088 0.000 2.492 185 R HA 0.392 4.732 4.340 -0.000 0.000 0.219 185 R C 0.543 176.815 176.300 -0.046 0.000 0.886 185 R CA -0.583 55.482 56.100 -0.058 0.000 1.003 185 R CB 0.413 30.684 30.300 -0.049 0.000 1.345 185 R HN -0.001 nan 8.270 nan 0.000 0.631 186 R N 0.000 120.469 120.500 -0.051 0.000 2.786 186 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 186 R CA 0.000 56.076 56.100 -0.039 0.000 0.921 186 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 186 R HN 0.000 nan 8.270 nan 0.000 0.535