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 2r30_1_A DATA FIRST_RESID 57 DATA SEQUENCE PcMAKFGPLP SKWQMASSEP PcVNKVSDWK LEILQNGLYL IYGQVAPNAA DATA SEQUENCE YNDVAPFEVR LYKNKDMIQT LTNKSKIQNV GGTYELHVGD TIDLIFNSEH DATA SEQUENCE QVLKNNTYWG IILLAN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.319 177.300 0.032 0.000 1.155 57 P CA 0.000 63.113 63.100 0.021 0.000 0.800 57 P CB 0.000 31.717 31.700 0.029 0.000 0.726 58 c N 2.445 121.072 118.600 0.045 0.000 2.291 58 c HA 0.865 5.436 4.570 0.001 0.000 0.322 58 c C -0.582 173.579 174.090 0.119 0.000 1.205 58 c CA -0.248 56.126 56.329 0.074 0.000 1.495 58 c CB -1.407 41.155 42.510 0.085 0.000 2.127 58 c HN 0.499 nan 8.230 nan 0.000 0.452 59 M N 4.955 124.625 119.600 0.116 0.000 2.531 59 M HA 0.909 5.390 4.480 0.001 0.000 0.286 59 M C -0.781 175.597 176.300 0.131 0.000 1.232 59 M CA -0.432 54.965 55.300 0.163 0.000 0.877 59 M CB 1.900 34.613 32.600 0.189 0.000 1.726 59 M HN 0.510 nan 8.290 nan 0.000 0.463 60 A N 1.563 124.478 122.820 0.157 0.000 2.532 60 A HA 0.982 5.302 4.320 0.001 0.000 0.290 60 A C -1.498 176.204 177.584 0.197 0.000 1.143 60 A CA -0.728 51.387 52.037 0.130 0.000 0.728 60 A CB 2.286 21.279 19.000 -0.012 0.000 1.317 60 A HN 0.863 nan 8.150 nan 0.000 0.414 61 K N 0.991 121.544 120.400 0.254 0.000 2.610 61 K HA 0.261 4.581 4.320 0.001 0.000 0.274 61 K C -2.331 174.101 176.600 -0.279 0.000 1.049 61 K CA -0.287 55.995 56.287 -0.009 0.000 0.945 61 K CB 1.000 33.507 32.500 0.012 0.000 1.313 61 K HN 0.641 nan 8.250 nan 0.000 0.463 62 F N 3.713 122.973 119.950 -1.151 0.000 2.411 62 F HA 0.519 5.046 4.527 0.001 0.000 0.350 62 F C 0.671 175.863 175.800 -1.014 0.000 1.114 62 F CA 1.648 58.696 58.000 -1.587 0.000 1.135 62 F CB 1.034 38.351 39.000 -2.805 0.000 1.120 62 F HN 0.864 nan 8.300 nan 0.000 0.495 63 G N 5.609 113.645 108.800 -1.275 0.000 2.757 63 G HA2 -0.111 3.849 3.960 0.001 0.000 0.638 63 G HA3 -0.111 3.849 3.960 0.001 0.000 0.638 63 G C -3.222 171.453 174.900 -0.375 0.000 1.344 63 G CA -0.853 43.834 45.100 -0.689 0.000 0.855 63 G HN 0.586 nan 8.290 nan 0.000 0.537 64 P HA 0.578 nan 4.420 nan 0.000 0.284 64 P C 0.412 177.613 177.300 -0.165 0.000 1.292 64 P CA -0.816 62.242 63.100 -0.071 0.000 0.800 64 P CB 0.615 32.383 31.700 0.113 0.000 1.188 65 L N 1.408 122.577 121.223 -0.089 0.000 2.525 65 L HA 0.053 4.394 4.340 0.001 0.000 0.278 65 L C -0.909 175.916 176.870 -0.076 0.000 1.218 65 L CA -0.896 53.888 54.840 -0.094 0.000 0.878 65 L CB -0.210 41.830 42.059 -0.031 0.000 1.127 65 L HN 0.379 nan 8.230 nan 0.000 0.492 66 P HA 0.035 nan 4.420 nan 0.000 0.253 66 P C 0.283 177.492 177.300 -0.151 0.000 1.260 66 P CA 0.152 63.196 63.100 -0.094 0.000 0.800 66 P CB 0.582 32.240 31.700 -0.069 0.000 1.162 67 S N -0.503 115.065 115.700 -0.219 0.000 2.693 67 S HA 0.427 4.898 4.470 0.001 0.000 0.276 67 S C 0.457 174.739 174.600 -0.529 0.000 1.192 67 S CA -0.469 57.547 58.200 -0.307 0.000 0.994 67 S CB 1.259 64.279 63.200 -0.299 0.000 1.012 67 S HN -0.114 nan 8.310 nan 0.000 0.550 68 K N 0.169 120.198 120.400 -0.618 0.000 2.479 68 K HA 0.259 4.580 4.320 0.001 0.000 0.284 68 K C -0.708 175.237 176.600 -1.092 0.000 0.968 68 K CA -0.724 54.853 56.287 -1.184 0.000 1.226 68 K CB 0.071 32.209 32.500 -0.603 0.000 3.370 68 K HN 0.601 nan 8.250 nan 0.000 1.103 69 W N 2.855 123.793 121.300 -0.603 0.000 2.251 69 W HA 0.042 4.704 4.660 0.003 0.000 0.327 69 W C -0.069 176.315 176.519 -0.226 0.000 1.361 69 W CA 0.124 57.319 57.345 -0.249 0.000 1.234 69 W CB 0.519 29.977 29.460 -0.003 0.000 1.212 69 W HN 0.273 nan 8.180 nan 0.000 0.557 70 Q N 3.498 123.396 119.800 0.163 0.000 2.397 70 Q HA 0.712 5.052 4.340 0.001 0.000 0.275 70 Q C -0.598 175.453 176.000 0.084 0.000 1.090 70 Q CA -0.986 54.853 55.803 0.060 0.000 0.809 70 Q CB 2.963 31.685 28.738 -0.026 0.000 1.362 70 Q HN 0.416 nan 8.270 nan 0.000 0.431 71 M N 0.925 120.543 119.600 0.031 0.000 2.550 71 M HA 0.838 5.318 4.480 0.001 0.000 0.292 71 M C -1.648 174.659 176.300 0.013 0.000 1.221 71 M CA -0.856 54.451 55.300 0.013 0.000 0.873 71 M CB 2.656 35.236 32.600 -0.034 0.000 1.727 71 M HN 0.798 nan 8.290 nan 0.000 0.459 72 A N 1.809 124.643 122.820 0.023 0.000 2.429 72 A HA 0.827 5.148 4.320 0.001 0.000 0.289 72 A C -0.765 176.835 177.584 0.028 0.000 1.043 72 A CA -0.448 51.603 52.037 0.023 0.000 0.722 72 A CB 1.306 20.323 19.000 0.030 0.000 1.243 72 A HN 0.870 nan 8.150 nan 0.000 0.415 73 S N 0.847 116.558 115.700 0.018 0.000 2.819 73 S HA 0.898 5.369 4.470 0.001 0.000 0.299 73 S C 0.052 174.660 174.600 0.014 0.000 1.192 73 S CA 0.132 58.344 58.200 0.020 0.000 0.847 73 S CB 1.038 64.249 63.200 0.018 0.000 1.224 73 S HN 1.996 nan 8.310 nan 0.000 0.537 74 S N -0.125 115.583 115.700 0.014 0.000 2.748 74 S HA 0.667 5.138 4.470 0.001 0.000 0.299 74 S C -0.651 173.954 174.600 0.008 0.000 1.119 74 S CA -0.614 57.591 58.200 0.009 0.000 0.997 74 S CB 1.011 64.216 63.200 0.009 0.000 1.223 74 S HN 0.860 nan 8.310 nan 0.000 0.541 75 E N 1.730 121.933 120.200 0.006 0.000 2.174 75 E HA 0.517 4.868 4.350 0.001 0.000 0.282 75 E C -2.468 174.137 176.600 0.008 0.000 0.992 75 E CA -1.928 54.475 56.400 0.005 0.000 0.803 75 E CB 0.923 30.625 29.700 0.002 0.000 1.090 75 E HN 0.516 nan 8.360 nan 0.000 0.396 76 P HA 0.431 nan 4.420 nan 0.000 0.278 76 P C -2.690 174.618 177.300 0.013 0.000 1.258 76 P CA -1.652 61.453 63.100 0.009 0.000 0.811 76 P CB -0.173 31.533 31.700 0.011 0.000 1.063 77 P HA 0.072 nan 4.420 nan 0.000 0.278 77 P C 0.716 178.032 177.300 0.027 0.000 1.238 77 P CA -0.440 62.665 63.100 0.009 0.000 0.794 77 P CB 0.430 32.122 31.700 -0.013 0.000 0.955 78 c N 1.408 120.041 118.600 0.055 0.000 2.495 78 c HA 0.264 4.834 4.570 0.001 0.000 0.275 78 c C 0.873 175.017 174.090 0.090 0.000 1.392 78 c CA 0.253 56.646 56.329 0.107 0.000 1.766 78 c CB -1.227 41.391 42.510 0.180 0.000 1.933 78 c HN 0.441 nan 8.230 nan 0.000 0.519 79 V N -1.152 118.779 119.914 0.028 0.000 3.156 79 V HA 0.638 4.759 4.120 0.001 0.000 0.311 79 V C -1.030 174.998 176.094 -0.111 0.000 1.208 79 V CA -0.710 61.559 62.300 -0.052 0.000 1.063 79 V CB 1.490 33.267 31.823 -0.076 0.000 1.098 79 V HN 0.554 nan 8.190 nan 0.000 0.452 80 N N -0.048 118.542 118.700 -0.183 0.000 2.452 80 N HA 0.300 5.041 4.740 0.001 0.000 0.277 80 N C -1.375 173.923 175.510 -0.354 0.000 1.078 80 N CA -0.736 52.176 53.050 -0.230 0.000 0.947 80 N CB 2.329 40.733 38.487 -0.138 0.000 1.655 80 N HN 0.830 nan 8.380 nan 0.000 0.490 81 K N 1.444 121.545 120.400 -0.499 0.000 2.524 81 K HA 0.053 4.373 4.320 0.001 0.000 0.279 81 K C 0.575 177.011 176.600 -0.273 0.000 0.993 81 K CA -0.201 55.691 56.287 -0.660 0.000 1.030 81 K CB 0.997 33.124 32.500 -0.621 0.000 0.891 81 K HN 0.275 nan 8.250 nan 0.000 0.488 82 V N 0.613 120.439 119.914 -0.147 0.000 3.212 82 V HA 0.044 4.164 4.120 0.001 0.000 0.244 82 V C -0.096 176.032 176.094 0.057 0.000 1.151 82 V CA 1.307 63.593 62.300 -0.023 0.000 1.119 82 V CB 0.262 32.088 31.823 0.005 0.000 0.838 82 V HN 1.063 nan 8.190 nan 0.000 0.470 83 S N -2.000 113.799 115.700 0.165 0.000 2.688 83 S HA 0.169 4.639 4.470 0.001 0.000 0.266 83 S C -1.836 172.923 174.600 0.265 0.000 1.061 83 S CA -0.996 57.325 58.200 0.201 0.000 0.844 83 S CB 0.730 63.997 63.200 0.111 0.000 1.103 83 S HN 0.032 nan 8.310 nan 0.000 0.471 84 D N 0.668 121.096 120.400 0.047 0.000 2.793 84 D HA 0.092 4.733 4.640 0.001 0.000 0.230 84 D C 0.270 176.175 176.300 -0.659 0.000 1.139 84 D CA 1.906 55.565 54.000 -0.569 0.000 0.838 84 D CB -0.673 39.981 40.800 -0.244 0.000 1.149 84 D HN 0.714 nan 8.370 nan 0.000 0.526 85 W N -0.634 119.726 121.300 -1.568 0.000 1.446 85 W HA -0.280 4.379 4.660 -0.002 0.000 0.238 85 W C 0.950 177.553 176.519 0.140 0.000 0.976 85 W CA 0.612 57.505 57.345 -0.753 0.000 0.404 85 W CB -1.109 28.088 29.460 -0.439 0.000 1.980 85 W HN 0.293 nan 8.180 nan 0.000 1.274 86 K N 0.913 121.587 120.400 0.458 0.000 2.207 86 K HA 0.689 5.009 4.320 0.001 0.000 0.255 86 K C -1.082 175.811 176.600 0.490 0.000 0.941 86 K CA -0.822 55.751 56.287 0.477 0.000 0.825 86 K CB 1.530 34.170 32.500 0.233 0.000 1.119 86 K HN -0.043 nan 8.250 nan 0.000 0.430 87 L N 1.777 123.192 121.223 0.319 0.000 2.434 87 L HA 0.418 4.758 4.340 0.001 0.000 0.260 87 L C -1.340 175.524 176.870 -0.011 0.000 0.983 87 L CA -0.334 54.513 54.840 0.011 0.000 0.820 87 L CB 2.113 44.202 42.059 0.049 0.000 1.361 87 L HN 0.729 nan 8.230 nan 0.000 0.410 88 E N 3.597 123.736 120.200 -0.102 0.000 2.212 88 E HA 0.422 4.772 4.350 0.001 0.000 0.268 88 E C -1.382 175.160 176.600 -0.096 0.000 0.902 88 E CA -0.822 55.532 56.400 -0.077 0.000 0.779 88 E CB 1.478 31.140 29.700 -0.064 0.000 1.172 88 E HN 0.498 nan 8.360 nan 0.000 0.409 89 I N 6.147 126.662 120.570 -0.091 0.000 2.325 89 I HA 0.111 4.281 4.170 0.001 0.000 0.291 89 I C 0.858 176.959 176.117 -0.026 0.000 1.019 89 I CA -0.053 61.185 61.300 -0.105 0.000 1.302 89 I CB 0.867 38.762 38.000 -0.175 0.000 1.401 89 I HN 0.689 nan 8.210 nan 0.000 0.485 90 L N 4.839 126.066 121.223 0.007 0.000 2.731 90 L HA 0.271 4.611 4.340 0.001 0.000 0.240 90 L C 0.423 177.336 176.870 0.072 0.000 1.120 90 L CA 0.187 55.045 54.840 0.030 0.000 0.913 90 L CB 0.118 42.185 42.059 0.014 0.000 1.213 90 L HN 0.601 nan 8.230 nan 0.000 0.515 91 Q N 0.838 120.714 119.800 0.126 0.000 2.304 91 Q HA 0.332 4.673 4.340 0.001 0.000 0.270 91 Q C -0.847 175.295 176.000 0.237 0.000 1.035 91 Q CA -0.574 55.325 55.803 0.160 0.000 0.781 91 Q CB 2.249 31.080 28.738 0.155 0.000 1.261 91 Q HN 0.146 nan 8.270 nan 0.000 0.444 92 N N 1.047 119.870 118.700 0.204 0.000 2.454 92 N HA 0.352 5.092 4.740 0.001 0.000 0.254 92 N C 0.061 175.695 175.510 0.207 0.000 1.228 92 N CA 0.754 53.956 53.050 0.253 0.000 0.900 92 N CB 1.046 39.708 38.487 0.291 0.000 1.089 92 N HN 0.835 nan 8.380 nan 0.000 0.449 93 G N -0.158 108.763 108.800 0.202 0.000 2.327 93 G HA2 0.179 4.139 3.960 0.001 0.000 0.291 93 G HA3 0.179 4.139 3.960 0.001 0.000 0.291 93 G C -1.921 172.977 174.900 -0.002 0.000 1.290 93 G CA -0.815 44.302 45.100 0.027 0.000 0.857 93 G HN 0.401 nan 8.290 nan 0.000 0.520 94 L N 1.080 122.216 121.223 -0.146 0.000 2.268 94 L HA 0.721 5.062 4.340 0.001 0.000 0.289 94 L C -1.251 175.523 176.870 -0.161 0.000 1.064 94 L CA -1.086 53.715 54.840 -0.065 0.000 0.824 94 L CB -0.343 41.692 42.059 -0.040 0.000 1.202 94 L HN 0.428 nan 8.230 nan 0.000 0.433 95 Y N 4.873 125.231 120.300 0.097 0.000 2.335 95 Y HA 0.452 5.002 4.550 0.001 0.000 0.338 95 Y C -0.267 175.745 175.900 0.187 0.000 0.977 95 Y CA -0.873 57.309 58.100 0.137 0.000 1.114 95 Y CB 1.677 40.218 38.460 0.136 0.000 1.182 95 Y HN 0.371 nan 8.280 nan 0.000 0.463 96 L N 5.069 126.485 121.223 0.322 0.000 2.281 96 L HA 0.393 4.734 4.340 0.001 0.000 0.285 96 L C -0.501 176.623 176.870 0.423 0.000 1.074 96 L CA -0.062 54.975 54.840 0.328 0.000 0.817 96 L CB -0.040 42.169 42.059 0.250 0.000 1.168 96 L HN 0.519 nan 8.230 nan 0.000 0.434 97 I N 5.371 126.175 120.570 0.391 0.000 2.677 97 I HA 0.436 4.606 4.170 0.001 0.000 0.305 97 I C -0.676 175.691 176.117 0.416 0.000 0.988 97 I CA -0.322 61.185 61.300 0.346 0.000 1.260 97 I CB 1.228 39.279 38.000 0.085 0.000 1.410 97 I HN 0.638 nan 8.210 nan 0.000 0.523 98 Y N 1.857 122.343 120.300 0.310 0.000 2.677 98 Y HA 0.876 5.426 4.550 0.000 0.000 0.334 98 Y C -0.590 175.511 175.900 0.336 0.000 1.196 98 Y CA -0.959 57.299 58.100 0.264 0.000 1.059 98 Y CB 1.247 39.856 38.460 0.248 0.000 1.315 98 Y HN 0.819 nan 8.280 nan 0.000 0.455 99 G N 1.130 110.106 108.800 0.294 0.000 2.350 99 G HA2 0.483 4.443 3.960 0.001 0.000 0.304 99 G HA3 0.483 4.443 3.960 0.001 0.000 0.304 99 G C -2.473 172.370 174.900 -0.095 0.000 1.421 99 G CA -0.632 44.508 45.100 0.067 0.000 0.934 99 G HN 1.185 nan 8.290 nan 0.000 0.632 100 Q N -1.364 118.156 119.800 -0.467 0.000 2.359 100 Q HA 0.754 5.095 4.340 0.001 0.000 0.274 100 Q C -1.478 174.396 176.000 -0.209 0.000 1.074 100 Q CA -1.154 54.500 55.803 -0.248 0.000 0.810 100 Q CB 2.850 31.494 28.738 -0.157 0.000 1.342 100 Q HN 0.674 nan 8.270 nan 0.000 0.427 101 V N 1.731 121.612 119.914 -0.056 0.000 2.334 101 V HA 0.722 4.843 4.120 0.001 0.000 0.281 101 V C -0.524 175.594 176.094 0.040 0.000 1.016 101 V CA -0.480 61.824 62.300 0.007 0.000 0.832 101 V CB 1.170 33.024 31.823 0.051 0.000 0.999 101 V HN 0.902 nan 8.190 nan 0.000 0.439 102 A N 8.291 131.134 122.820 0.038 0.000 2.294 102 A HA 0.757 5.077 4.320 0.001 0.000 0.316 102 A C -2.557 175.068 177.584 0.068 0.000 1.359 102 A CA -1.593 50.476 52.037 0.053 0.000 0.956 102 A CB 0.268 19.302 19.000 0.057 0.000 1.155 102 A HN 0.596 nan 8.150 nan 0.000 0.544 103 P HA 0.029 nan 4.420 nan 0.000 0.269 103 P C -0.265 177.094 177.300 0.098 0.000 1.209 103 P CA -0.116 63.088 63.100 0.175 0.000 0.776 103 P CB 0.500 32.222 31.700 0.036 0.000 0.876 104 N N 1.524 120.295 118.700 0.117 0.000 2.488 104 N HA 0.255 4.995 4.740 0.001 0.000 0.274 104 N C 1.053 176.630 175.510 0.111 0.000 1.111 104 N CA -0.141 52.964 53.050 0.092 0.000 0.974 104 N CB 0.665 39.205 38.487 0.088 0.000 1.089 104 N HN 0.300 nan 8.380 nan 0.000 0.465 105 A N 3.975 126.839 122.820 0.073 0.000 1.865 105 A HA -0.072 4.248 4.320 0.001 0.000 0.217 105 A C 1.943 179.574 177.584 0.078 0.000 1.191 105 A CA 1.957 54.028 52.037 0.057 0.000 0.623 105 A CB -1.322 17.698 19.000 0.034 0.000 0.826 105 A HN 0.820 nan 8.150 nan 0.000 0.444 106 A N -2.046 120.824 122.820 0.084 0.000 2.119 106 A HA 0.119 4.439 4.320 0.001 0.000 0.216 106 A C 0.985 178.629 177.584 0.101 0.000 1.152 106 A CA 0.109 52.187 52.037 0.069 0.000 0.708 106 A CB -0.695 18.331 19.000 0.043 0.000 0.805 106 A HN 0.645 nan 8.150 nan 0.000 0.460 107 Y N 1.433 121.759 120.300 0.043 0.000 2.887 107 Y HA -0.027 4.522 4.550 -0.001 0.000 0.350 107 Y C -0.005 175.929 175.900 0.058 0.000 1.294 107 Y CA 0.576 58.717 58.100 0.069 0.000 1.622 107 Y CB 0.029 38.563 38.460 0.123 0.000 1.201 107 Y HN 0.272 nan 8.280 nan 0.000 0.546 108 N N 5.624 124.065 118.700 -0.432 0.000 2.726 108 N HA 0.180 4.921 4.740 0.001 0.000 0.253 108 N C -1.872 173.366 175.510 -0.453 0.000 1.530 108 N CA -0.428 52.347 53.050 -0.458 0.000 0.772 108 N CB 0.323 38.697 38.487 -0.189 0.000 1.220 108 N HN 0.634 nan 8.380 nan 0.000 0.508 109 D N -0.903 119.040 120.400 -0.763 0.000 2.621 109 D HA 0.308 4.949 4.640 0.001 0.000 0.255 109 D C 1.465 177.634 176.300 -0.218 0.000 1.122 109 D CA -0.574 53.242 54.000 -0.308 0.000 1.096 109 D CB 1.261 42.031 40.800 -0.051 0.000 1.282 109 D HN -0.089 nan 8.370 nan 0.000 0.619 110 V N -0.051 119.835 119.914 -0.047 0.000 2.407 110 V HA 0.024 4.144 4.120 0.001 0.000 0.245 110 V C 1.266 177.394 176.094 0.056 0.000 1.041 110 V CA 1.002 63.298 62.300 -0.007 0.000 1.040 110 V CB -0.870 30.959 31.823 0.011 0.000 0.671 110 V HN 0.637 nan 8.190 nan 0.000 0.455 111 A N 3.154 126.047 122.820 0.121 0.000 2.584 111 A HA 0.238 4.559 4.320 0.001 0.000 0.239 111 A C -1.629 176.091 177.584 0.226 0.000 1.043 111 A CA -0.479 51.654 52.037 0.160 0.000 0.756 111 A CB -0.782 18.320 19.000 0.170 0.000 0.963 111 A HN 0.406 nan 8.150 nan 0.000 0.511 112 P HA 0.103 nan 4.420 nan 0.000 0.272 112 P C -0.472 176.958 177.300 0.216 0.000 1.223 112 P CA -0.070 63.141 63.100 0.186 0.000 0.784 112 P CB 0.372 32.141 31.700 0.114 0.000 0.923 113 F N 1.978 121.994 119.950 0.109 0.000 2.472 113 F HA 0.250 4.776 4.527 -0.001 0.000 0.364 113 F C 0.529 176.329 175.800 -0.001 0.000 1.090 113 F CA 0.261 58.283 58.000 0.038 0.000 1.188 113 F CB 0.398 39.429 39.000 0.051 0.000 1.105 113 F HN 0.370 nan 8.300 nan 0.000 0.536 114 E N 4.894 124.924 120.200 -0.284 0.000 2.388 114 E HA 0.489 4.840 4.350 0.001 0.000 0.289 114 E C -2.245 174.135 176.600 -0.367 0.000 0.944 114 E CA -0.790 55.490 56.400 -0.200 0.000 0.792 114 E CB 1.652 31.310 29.700 -0.069 0.000 1.239 114 E HN 0.372 nan 8.360 nan 0.000 0.412 115 V N 4.332 124.060 119.914 -0.309 0.000 2.513 115 V HA 0.620 4.741 4.120 0.001 0.000 0.299 115 V C -0.225 175.696 176.094 -0.288 0.000 1.035 115 V CA -0.670 61.453 62.300 -0.295 0.000 0.889 115 V CB 1.716 33.407 31.823 -0.218 0.000 0.988 115 V HN 0.658 nan 8.190 nan 0.000 0.440 116 R N 3.299 123.572 120.500 -0.378 0.000 2.480 116 R HA 0.596 4.936 4.340 0.001 0.000 0.306 116 R C -1.402 174.545 176.300 -0.587 0.000 0.958 116 R CA -0.831 54.980 56.100 -0.481 0.000 0.861 116 R CB 2.088 32.063 30.300 -0.543 0.000 1.171 116 R HN 0.512 nan 8.270 nan 0.000 0.445 117 L N 3.770 124.649 121.223 -0.573 0.000 2.275 117 L HA 0.388 4.729 4.340 0.001 0.000 0.288 117 L C -1.381 175.118 176.870 -0.617 0.000 1.046 117 L CA -0.223 54.288 54.840 -0.548 0.000 0.805 117 L CB 0.517 42.291 42.059 -0.475 0.000 1.193 117 L HN 0.479 nan 8.230 nan 0.000 0.426 118 Y N 3.914 124.040 120.300 -0.289 0.000 2.360 118 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 118 Y C 0.104 175.860 175.900 -0.241 0.000 1.039 118 Y CA -0.523 57.446 58.100 -0.219 0.000 1.109 118 Y CB 1.534 39.891 38.460 -0.172 0.000 1.201 118 Y HN 0.460 nan 8.280 nan 0.000 0.458 119 K N 4.637 125.018 120.400 -0.032 0.000 2.299 119 K HA 0.220 4.540 4.320 0.001 0.000 0.268 119 K C -0.242 176.355 176.600 -0.005 0.000 1.075 119 K CA -0.083 56.157 56.287 -0.078 0.000 0.936 119 K CB -0.081 32.354 32.500 -0.108 0.000 1.228 119 K HN 0.907 nan 8.250 nan 0.000 0.454 120 N N 2.744 121.434 118.700 -0.017 0.000 1.504 120 N HA -0.276 4.465 4.740 0.001 0.000 0.155 120 N C 0.150 175.635 175.510 -0.042 0.000 0.736 120 N CA 1.504 54.539 53.050 -0.024 0.000 1.095 120 N CB -0.661 37.817 38.487 -0.015 0.000 1.315 120 N HN 0.629 nan 8.380 nan 0.000 0.467 121 K N 1.359 121.731 120.400 -0.047 0.000 2.374 121 K HA 0.136 4.457 4.320 0.001 0.000 0.196 121 K C -0.677 175.920 176.600 -0.004 0.000 1.023 121 K CA 0.113 56.330 56.287 -0.116 0.000 1.103 121 K CB 0.239 32.683 32.500 -0.093 0.000 0.848 121 K HN 0.294 nan 8.250 nan 0.000 0.528 122 D N 1.380 121.853 120.400 0.121 0.000 2.233 122 D HA 0.065 4.706 4.640 0.001 0.000 0.240 122 D C -0.240 176.227 176.300 0.278 0.000 1.074 122 D CA -0.145 53.962 54.000 0.179 0.000 0.838 122 D CB 1.180 42.026 40.800 0.078 0.000 1.124 122 D HN -0.015 nan 8.370 nan 0.000 0.475 123 M N 3.952 123.662 119.600 0.184 0.000 2.303 123 M HA 0.030 4.510 4.480 0.001 0.000 0.350 123 M C 0.869 177.077 176.300 -0.152 0.000 1.518 123 M CA 0.343 55.491 55.300 -0.253 0.000 1.070 123 M CB 0.262 32.683 32.600 -0.299 0.000 1.910 123 M HN 0.485 nan 8.290 nan 0.000 0.458 124 I N 1.449 121.893 120.570 -0.209 0.000 4.070 124 I HA 0.291 4.461 4.170 0.001 0.000 0.328 124 I C 0.201 176.256 176.117 -0.102 0.000 1.298 124 I CA -0.095 61.146 61.300 -0.099 0.000 1.173 124 I CB 0.337 38.278 38.000 -0.097 0.000 1.051 124 I HN 0.707 nan 8.210 nan 0.000 0.409 125 Q N 0.754 120.428 119.800 -0.211 0.000 2.386 125 Q HA 0.392 4.732 4.340 0.001 0.000 0.274 125 Q C -1.523 174.344 176.000 -0.223 0.000 1.011 125 Q CA -0.392 55.309 55.803 -0.171 0.000 0.867 125 Q CB 2.940 31.589 28.738 -0.147 0.000 1.409 125 Q HN 0.181 nan 8.270 nan 0.000 0.395 126 T N 2.999 117.464 114.554 -0.147 0.000 2.841 126 T HA 0.619 4.969 4.350 0.001 0.000 0.283 126 T C -1.039 173.616 174.700 -0.075 0.000 1.000 126 T CA -0.403 61.617 62.100 -0.134 0.000 0.977 126 T CB 0.618 69.430 68.868 -0.093 0.000 0.979 126 T HN 0.395 nan 8.240 nan 0.000 0.446 127 L N 3.101 124.290 121.223 -0.057 0.000 2.342 127 L HA 0.423 4.763 4.340 0.001 0.000 0.276 127 L C 0.855 177.813 176.870 0.146 0.000 0.997 127 L CA -0.495 54.366 54.840 0.034 0.000 0.838 127 L CB 1.773 43.855 42.059 0.038 0.000 1.224 127 L HN 0.692 nan 8.230 nan 0.000 0.416 128 T N -0.299 114.343 114.554 0.146 0.000 3.038 128 T HA 0.037 4.388 4.350 0.001 0.000 0.244 128 T C 0.912 175.700 174.700 0.146 0.000 1.016 128 T CA -0.001 62.210 62.100 0.184 0.000 1.098 128 T CB 0.114 69.031 68.868 0.082 0.000 0.954 128 T HN 0.415 nan 8.240 nan 0.000 0.469 129 N N 3.149 121.874 118.700 0.041 0.000 2.414 129 N HA -0.046 4.695 4.740 0.001 0.000 0.268 129 N C 0.571 175.894 175.510 -0.311 0.000 1.286 129 N CA 0.435 53.433 53.050 -0.086 0.000 0.896 129 N CB 0.609 39.069 38.487 -0.045 0.000 1.093 129 N HN 0.507 nan 8.380 nan 0.000 0.480 130 K N 0.867 120.929 120.400 -0.564 0.000 2.397 130 K HA 0.157 4.477 4.320 0.001 0.000 0.202 130 K C 0.683 176.967 176.600 -0.526 0.000 1.022 130 K CA -0.175 55.438 56.287 -1.122 0.000 1.141 130 K CB 0.310 32.067 32.500 -1.238 0.000 0.857 130 K HN 0.380 nan 8.250 nan 0.000 0.514 131 S N -0.184 115.347 115.700 -0.282 0.000 2.818 131 S HA 0.149 4.620 4.470 0.001 0.000 0.251 131 S C 0.250 174.798 174.600 -0.087 0.000 1.083 131 S CA -0.402 57.708 58.200 -0.149 0.000 0.871 131 S CB 0.063 63.198 63.200 -0.108 0.000 0.831 131 S HN 0.015 nan 8.310 nan 0.000 0.470 132 K N 2.501 122.855 120.400 -0.076 0.000 2.379 132 K HA 0.326 4.647 4.320 0.001 0.000 0.284 132 K C -0.351 176.241 176.600 -0.014 0.000 1.044 132 K CA -0.199 56.068 56.287 -0.033 0.000 0.974 132 K CB 0.133 32.620 32.500 -0.021 0.000 0.962 132 K HN 0.333 nan 8.250 nan 0.000 0.474 133 I N 4.640 125.214 120.570 0.006 0.000 2.845 133 I HA -0.191 3.979 4.170 0.001 0.000 0.290 133 I C 0.467 176.599 176.117 0.026 0.000 1.202 133 I CA 0.857 62.172 61.300 0.026 0.000 1.406 133 I CB -0.064 37.956 38.000 0.034 0.000 1.383 133 I HN 0.509 nan 8.210 nan 0.000 0.549 134 Q N 5.034 124.852 119.800 0.032 0.000 2.257 134 Q HA 0.360 4.700 4.340 0.001 0.000 0.262 134 Q C -0.638 175.374 176.000 0.020 0.000 0.997 134 Q CA -0.881 54.939 55.803 0.028 0.000 0.873 134 Q CB 1.738 30.499 28.738 0.038 0.000 1.312 134 Q HN 0.474 nan 8.270 nan 0.000 0.450 135 N N 0.233 118.950 118.700 0.028 0.000 2.499 135 N HA 0.378 5.119 4.740 0.001 0.000 0.281 135 N C -1.258 174.268 175.510 0.027 0.000 1.098 135 N CA -0.339 52.734 53.050 0.039 0.000 0.979 135 N CB 1.473 39.998 38.487 0.063 0.000 1.121 135 N HN 0.366 nan 8.380 nan 0.000 0.466 136 V N -0.133 119.796 119.914 0.025 0.000 2.715 136 V HA 1.047 5.168 4.120 0.001 0.000 0.310 136 V C 0.572 176.695 176.094 0.048 0.000 1.054 136 V CA 0.267 62.563 62.300 -0.007 0.000 0.928 136 V CB 0.945 32.725 31.823 -0.073 0.000 1.007 136 V HN 0.825 nan 8.190 nan 0.000 0.437 137 G N 1.914 110.733 108.800 0.032 0.000 2.225 137 G HA2 0.601 4.562 3.960 0.001 0.000 0.203 137 G HA3 0.601 4.562 3.960 0.001 0.000 0.203 137 G C 0.242 175.295 174.900 0.255 0.000 1.335 137 G CA -0.003 45.163 45.100 0.110 0.000 1.183 137 G HN 2.851 nan 8.290 nan 0.000 0.488 138 G N -2.640 106.350 108.800 0.316 0.000 2.347 138 G HA2 0.522 4.483 3.960 0.001 0.000 0.477 138 G HA3 0.522 4.483 3.960 0.001 0.000 0.477 138 G C -0.615 174.473 174.900 0.313 0.000 1.349 138 G CA 0.517 45.788 45.100 0.284 0.000 1.000 138 G HN 1.621 nan 8.290 nan 0.000 0.605 139 T N 1.037 115.606 114.554 0.025 0.000 2.743 139 T HA 0.624 4.975 4.350 0.001 0.000 0.293 139 T C -1.034 173.574 174.700 -0.152 0.000 0.945 139 T CA 0.361 62.484 62.100 0.038 0.000 1.030 139 T CB 0.524 69.377 68.868 -0.024 0.000 0.912 139 T HN 0.445 nan 8.240 nan 0.000 0.483 140 Y N 1.099 121.450 120.300 0.084 0.000 2.421 140 Y HA 0.310 4.861 4.550 0.001 0.000 0.339 140 Y C 0.278 176.231 175.900 0.088 0.000 0.996 140 Y CA -1.073 57.062 58.100 0.059 0.000 1.046 140 Y CB 1.680 40.160 38.460 0.033 0.000 1.226 140 Y HN 0.580 nan 8.280 nan 0.000 0.445 141 E N 4.951 125.240 120.200 0.148 0.000 2.052 141 E HA 0.421 4.772 4.350 0.001 0.000 0.283 141 E C -1.476 175.073 176.600 -0.085 0.000 1.071 141 E CA -0.170 56.269 56.400 0.064 0.000 0.851 141 E CB 0.409 30.114 29.700 0.009 0.000 1.066 141 E HN 0.601 nan 8.360 nan 0.000 0.396 142 L N 4.034 125.230 121.223 -0.045 0.000 2.313 142 L HA 0.507 4.847 4.340 0.001 0.000 0.268 142 L C 0.113 176.767 176.870 -0.360 0.000 1.010 142 L CA -1.057 53.655 54.840 -0.215 0.000 0.814 142 L CB 1.541 43.501 42.059 -0.164 0.000 1.304 142 L HN 0.535 nan 8.230 nan 0.000 0.441 143 H N -0.494 118.616 119.070 0.067 0.000 2.771 143 H HA 0.412 4.968 4.556 0.001 0.000 0.367 143 H C -0.739 174.607 175.328 0.029 0.000 1.172 143 H CA -0.875 55.210 56.048 0.061 0.000 1.186 143 H CB 2.067 31.858 29.762 0.049 0.000 1.790 143 H HN 0.171 nan 8.280 nan 0.000 0.556 144 V N 0.982 121.006 119.914 0.184 0.000 2.694 144 V HA 0.149 4.270 4.120 0.001 0.000 0.306 144 V C 1.479 177.608 176.094 0.059 0.000 1.054 144 V CA 1.756 64.111 62.300 0.091 0.000 1.161 144 V CB 0.467 32.335 31.823 0.075 0.000 0.916 144 V HN 1.178 nan 8.190 nan 0.000 0.490 145 G N 3.689 112.504 108.800 0.024 0.000 2.225 145 G HA2 -0.219 3.742 3.960 0.001 0.000 0.254 145 G HA3 -0.219 3.742 3.960 0.001 0.000 0.254 145 G C -0.036 174.864 174.900 0.000 0.000 0.988 145 G CA 0.123 45.228 45.100 0.009 0.000 0.625 145 G HN 0.724 nan 8.290 nan 0.000 0.527 146 D N 1.838 122.239 120.400 0.002 0.000 2.493 146 D HA 0.468 5.109 4.640 0.001 0.000 0.240 146 D C 1.201 177.474 176.300 -0.045 0.000 1.142 146 D CA 1.301 55.288 54.000 -0.022 0.000 0.872 146 D CB 1.034 41.809 40.800 -0.042 0.000 1.173 146 D HN 0.551 nan 8.370 nan 0.000 0.467 147 T N -0.249 114.283 114.554 -0.037 0.000 2.936 147 T HA 0.699 5.049 4.350 0.001 0.000 0.282 147 T C -0.212 174.464 174.700 -0.040 0.000 1.003 147 T CA -0.872 61.212 62.100 -0.027 0.000 1.005 147 T CB 1.042 69.903 68.868 -0.011 0.000 1.097 147 T HN 0.136 nan 8.240 nan 0.000 0.532 148 I N 1.426 122.000 120.570 0.007 0.000 2.656 148 I HA 0.539 4.710 4.170 0.001 0.000 0.292 148 I C -1.333 174.816 176.117 0.053 0.000 1.144 148 I CA -0.496 60.770 61.300 -0.056 0.000 1.038 148 I CB 2.122 40.038 38.000 -0.140 0.000 1.244 148 I HN 0.824 nan 8.210 nan 0.000 0.420 149 D N 4.768 125.131 120.400 -0.060 0.000 2.970 149 D HA 0.407 5.048 4.640 0.001 0.000 0.230 149 D C -1.497 174.708 176.300 -0.157 0.000 1.276 149 D CA -0.274 53.745 54.000 0.031 0.000 0.910 149 D CB 2.472 43.318 40.800 0.076 0.000 1.590 149 D HN 0.211 nan 8.370 nan 0.000 0.551 150 L N 4.390 125.508 121.223 -0.176 0.000 2.275 150 L HA 0.556 4.896 4.340 0.001 0.000 0.288 150 L C -0.954 175.426 176.870 -0.817 0.000 1.046 150 L CA -0.291 54.244 54.840 -0.508 0.000 0.805 150 L CB 0.864 42.651 42.059 -0.454 0.000 1.193 150 L HN 0.353 nan 8.230 nan 0.000 0.426 151 I N 6.403 126.468 120.570 -0.842 0.000 2.517 151 I HA 0.213 4.384 4.170 0.001 0.000 0.280 151 I C -0.902 174.801 176.117 -0.691 0.000 1.061 151 I CA -0.305 60.583 61.300 -0.687 0.000 1.091 151 I CB 0.804 38.693 38.000 -0.184 0.000 1.205 151 I HN 0.351 nan 8.210 nan 0.000 0.459 152 F N 4.142 123.876 119.950 -0.360 0.000 2.384 152 F HA 0.377 4.906 4.527 0.004 0.000 0.338 152 F C 1.716 177.326 175.800 -0.316 0.000 1.103 152 F CA -0.489 57.275 58.000 -0.394 0.000 1.157 152 F CB 0.185 38.916 39.000 -0.449 0.000 1.167 152 F HN 0.316 nan 8.300 nan 0.000 0.529 153 N N 0.577 119.173 118.700 -0.174 0.000 2.013 153 N HA -0.172 4.568 4.740 0.001 0.000 0.195 153 N C 0.922 176.367 175.510 -0.108 0.000 1.051 153 N CA 1.314 54.278 53.050 -0.142 0.000 0.851 153 N CB -0.165 38.234 38.487 -0.147 0.000 1.044 153 N HN 0.618 nan 8.380 nan 0.000 0.422 154 S N -0.373 115.225 115.700 -0.170 0.000 2.730 154 S HA 0.202 4.672 4.470 0.001 0.000 0.284 154 S C 0.847 175.321 174.600 -0.209 0.000 1.153 154 S CA -0.563 57.548 58.200 -0.150 0.000 0.995 154 S CB 1.086 64.227 63.200 -0.099 0.000 1.058 154 S HN 0.067 nan 8.310 nan 0.000 0.552 155 E N 0.598 120.632 120.200 -0.277 0.000 2.250 155 E HA 0.020 4.370 4.350 0.001 0.000 0.192 155 E C 0.863 177.267 176.600 -0.326 0.000 0.986 155 E CA 0.944 57.160 56.400 -0.307 0.000 0.849 155 E CB -0.301 29.209 29.700 -0.317 0.000 0.797 155 E HN 0.780 nan 8.360 nan 0.000 0.482 156 H N 0.069 119.066 119.070 -0.121 0.000 2.538 156 H HA 0.186 4.743 4.556 0.002 0.000 0.286 156 H C 1.410 176.592 175.328 -0.242 0.000 1.035 156 H CA -0.116 55.884 56.048 -0.080 0.000 1.169 156 H CB 0.312 30.131 29.762 0.095 0.000 1.417 156 H HN 0.071 nan 8.280 nan 0.000 0.567 157 Q N 0.174 119.700 119.800 -0.457 0.000 2.389 157 Q HA 0.065 4.405 4.340 0.001 0.000 0.204 157 Q C 0.008 175.855 176.000 -0.254 0.000 0.944 157 Q CA 0.420 55.798 55.803 -0.710 0.000 0.908 157 Q CB 0.929 29.150 28.738 -0.862 0.000 1.002 157 Q HN 0.200 nan 8.270 nan 0.000 0.493 158 V N 0.662 120.416 119.914 -0.267 0.000 2.962 158 V HA 0.291 4.412 4.120 0.001 0.000 0.313 158 V C -0.881 175.126 176.094 -0.144 0.000 1.099 158 V CA -0.737 61.418 62.300 -0.242 0.000 0.971 158 V CB 2.250 33.721 31.823 -0.587 0.000 1.028 158 V HN 0.108 nan 8.190 nan 0.000 0.430 159 L N 4.811 125.994 121.223 -0.065 0.000 2.282 159 L HA 0.407 4.747 4.340 0.001 0.000 0.287 159 L C 1.253 178.126 176.870 0.004 0.000 1.075 159 L CA -0.214 54.620 54.840 -0.010 0.000 0.839 159 L CB 0.663 42.738 42.059 0.028 0.000 1.219 159 L HN 0.674 nan 8.230 nan 0.000 0.434 160 K N 1.529 121.933 120.400 0.008 0.000 2.366 160 K HA -0.085 4.235 4.320 0.001 0.000 0.198 160 K C 1.201 177.865 176.600 0.108 0.000 1.044 160 K CA 0.643 56.979 56.287 0.081 0.000 0.973 160 K CB 0.065 32.624 32.500 0.099 0.000 0.767 160 K HN 0.495 nan 8.250 nan 0.000 0.475 161 N N 1.287 120.030 118.700 0.071 0.000 2.571 161 N HA -0.092 4.649 4.740 0.001 0.000 0.189 161 N C 0.668 176.230 175.510 0.086 0.000 1.154 161 N CA 0.450 53.535 53.050 0.059 0.000 0.907 161 N CB 0.213 38.724 38.487 0.039 0.000 0.977 161 N HN 0.139 nan 8.380 nan 0.000 0.449 162 N N -0.837 117.942 118.700 0.131 0.000 2.228 162 N HA 0.025 4.766 4.740 0.001 0.000 0.237 162 N C -1.393 174.276 175.510 0.265 0.000 1.382 162 N CA 0.066 53.228 53.050 0.187 0.000 0.787 162 N CB 0.629 39.192 38.487 0.126 0.000 1.320 162 N HN -0.085 nan 8.380 nan 0.000 0.507 163 T N 0.699 115.433 114.554 0.300 0.000 2.907 163 T HA 0.656 5.006 4.350 0.001 0.000 0.292 163 T C -1.336 173.706 174.700 0.570 0.000 1.043 163 T CA -0.256 62.001 62.100 0.261 0.000 1.003 163 T CB 1.659 70.591 68.868 0.107 0.000 1.084 163 T HN 0.291 nan 8.240 nan 0.000 0.483 164 Y N -1.149 119.440 120.300 0.481 0.000 3.035 164 Y HA 0.644 5.194 4.550 -0.000 0.000 0.388 164 Y C -2.430 173.787 175.900 0.529 0.000 1.268 164 Y CA -1.927 56.495 58.100 0.536 0.000 1.128 164 Y CB 0.553 39.114 38.460 0.168 0.000 1.820 164 Y HN 0.939 nan 8.280 nan 0.000 0.432 165 W N 0.752 122.303 121.300 0.419 0.000 3.057 165 W HA 0.734 5.395 4.660 0.001 0.000 0.328 165 W C -1.368 175.109 176.519 -0.070 0.000 1.232 165 W CA -1.061 56.333 57.345 0.081 0.000 1.187 165 W CB 1.112 30.600 29.460 0.047 0.000 1.417 165 W HN 1.382 nan 8.180 nan 0.000 0.569 166 G N 0.810 109.581 108.800 -0.047 0.000 2.645 166 G HA2 0.737 4.698 3.960 0.001 0.000 0.292 166 G HA3 0.737 4.698 3.960 0.001 0.000 0.292 166 G C -2.481 172.493 174.900 0.123 0.000 1.415 166 G CA -0.952 43.968 45.100 -0.299 0.000 0.785 166 G HN 0.814 nan 8.290 nan 0.000 0.483 167 I N -0.224 120.558 120.570 0.354 0.000 2.841 167 I HA 0.701 4.871 4.170 0.001 0.000 0.298 167 I C -1.728 174.675 176.117 0.476 0.000 1.304 167 I CA -1.160 60.438 61.300 0.497 0.000 1.019 167 I CB 2.355 40.647 38.000 0.487 0.000 1.282 167 I HN 0.602 nan 8.210 nan 0.000 0.432 168 I N 7.395 128.246 120.570 0.469 0.000 2.571 168 I HA 0.380 4.550 4.170 0.001 0.000 0.289 168 I C -1.671 174.582 176.117 0.227 0.000 1.115 168 I CA -0.684 60.807 61.300 0.320 0.000 1.045 168 I CB 1.885 40.031 38.000 0.243 0.000 1.238 168 I HN 0.533 nan 8.210 nan 0.000 0.424 169 L N 7.650 128.909 121.223 0.060 0.000 2.361 169 L HA 0.245 4.585 4.340 0.001 0.000 0.278 169 L C 0.032 176.797 176.870 -0.175 0.000 1.113 169 L CA 0.025 54.667 54.840 -0.331 0.000 0.849 169 L CB 1.121 42.998 42.059 -0.304 0.000 1.155 169 L HN 0.837 nan 8.230 nan 0.000 0.452 170 L N 5.625 126.731 121.223 -0.194 0.000 2.298 170 L HA 0.371 4.711 4.340 0.001 0.000 0.209 170 L C 0.644 177.458 176.870 -0.095 0.000 1.084 170 L CA 0.470 55.257 54.840 -0.089 0.000 0.816 170 L CB -0.064 41.971 42.059 -0.039 0.000 0.967 170 L HN 0.762 nan 8.230 nan 0.000 0.460 171 A N -1.302 121.435 122.820 -0.139 0.000 2.511 171 A HA 0.559 4.880 4.320 0.001 0.000 0.293 171 A C -1.521 176.008 177.584 -0.091 0.000 1.098 171 A CA -0.748 51.236 52.037 -0.089 0.000 0.643 171 A CB 0.914 19.885 19.000 -0.049 0.000 1.302 171 A HN 0.011 nan 8.150 nan 0.000 0.446 172 N N 0.000 118.674 118.700 -0.043 0.000 1.763 172 N HA 0.000 4.740 4.740 0.001 0.000 0.220 172 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 172 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667