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 3cii_1_I DATA FIRST_RESID 59 DATA SEQUENCE cScQEKWVGY RcNcYFISSE QKTWNESRHL cASQKSSLLQ LQNTDELDFM DATA SEQUENCE SSSQQFYWIG LSYSEEHTAW LWENGSALSQ YLFPSFETFN TKNcIAYNPN DATA SEQUENCE GNALDEScED KNRYIcKQQL I 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 59 c HA 0.000 nan 4.570 nan 0.000 0.325 59 c C 0.000 174.057 174.090 -0.055 0.000 1.270 59 c CA 0.000 56.293 56.329 -0.061 0.000 1.963 59 c CB 0.000 42.471 42.510 -0.065 0.000 2.134 60 S N 1.130 116.790 115.700 -0.066 0.000 2.565 60 S HA 0.909 5.379 4.470 0.000 0.000 0.269 60 S C -0.847 173.703 174.600 -0.083 0.000 1.153 60 S CA -0.571 57.594 58.200 -0.059 0.000 0.835 60 S CB 1.380 64.550 63.200 -0.050 0.000 1.122 60 S HN 0.922 nan 8.310 nan 0.000 0.462 61 c N 0.843 119.404 118.600 -0.065 0.000 2.967 61 c HA 0.695 5.265 4.570 0.000 0.000 0.372 61 c C 0.136 174.164 174.090 -0.103 0.000 1.455 61 c CA -0.613 55.662 56.329 -0.090 0.000 1.638 61 c CB 1.703 44.215 42.510 0.005 0.000 2.096 61 c HN 0.999 nan 8.230 nan 0.000 0.466 62 Q N 0.266 119.956 119.800 -0.183 0.000 2.237 62 Q HA 0.217 4.557 4.340 0.000 0.000 0.219 62 Q C 0.548 176.633 176.000 0.143 0.000 0.999 62 Q CA -0.311 55.404 55.803 -0.148 0.000 0.959 62 Q CB 1.084 29.496 28.738 -0.544 0.000 1.173 62 Q HN 0.684 nan 8.270 nan 0.000 0.527 63 E N 0.967 121.277 120.200 0.183 0.000 2.008 63 E HA -0.150 4.200 4.350 0.000 0.000 0.191 63 E C 1.097 177.852 176.600 0.259 0.000 0.986 63 E CA 0.992 57.501 56.400 0.182 0.000 0.807 63 E CB 0.195 29.969 29.700 0.123 0.000 0.766 63 E HN 0.331 nan 8.360 nan 0.000 0.450 64 K N -0.311 120.286 120.400 0.330 0.000 2.591 64 K HA -0.022 4.298 4.320 0.000 0.000 0.197 64 K C -1.026 175.729 176.600 0.258 0.000 1.026 64 K CA -0.139 56.304 56.287 0.260 0.000 1.127 64 K CB 0.083 32.723 32.500 0.233 0.000 0.871 64 K HN 0.045 nan 8.250 nan 0.000 0.507 65 W N -0.482 120.916 121.300 0.163 0.000 2.570 65 W HA 0.342 5.002 4.660 0.000 0.000 0.337 65 W C -0.427 176.167 176.519 0.125 0.000 1.067 65 W CA -0.720 56.739 57.345 0.190 0.000 1.229 65 W CB 1.051 30.573 29.460 0.103 0.000 1.355 65 W HN -0.377 nan 8.180 nan 0.000 0.555 66 V N 2.677 122.795 119.914 0.339 0.000 2.483 66 V HA 0.887 5.007 4.120 0.000 0.000 0.295 66 V C -0.192 176.003 176.094 0.169 0.000 1.035 66 V CA -0.669 61.754 62.300 0.205 0.000 0.896 66 V CB 1.191 33.112 31.823 0.163 0.000 0.986 66 V HN 0.619 nan 8.190 nan 0.000 0.447 67 G N 5.102 113.947 108.800 0.076 0.000 2.533 67 G HA2 0.550 4.510 3.960 0.000 0.000 0.310 67 G HA3 0.550 4.510 3.960 0.000 0.000 0.310 67 G C -1.785 173.143 174.900 0.048 0.000 1.266 67 G CA -0.299 44.818 45.100 0.028 0.000 0.967 67 G HN 0.717 nan 8.290 nan 0.000 0.493 68 Y N 3.318 123.529 120.300 -0.148 0.000 2.406 68 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 68 Y C 1.073 176.928 175.900 -0.075 0.000 0.975 68 Y CA -1.644 56.385 58.100 -0.119 0.000 1.056 68 Y CB 1.350 39.707 38.460 -0.171 0.000 1.210 68 Y HN 0.863 nan 8.280 nan 0.000 0.448 69 R N 3.075 123.351 120.500 -0.373 0.000 3.225 69 R HA -0.281 4.059 4.340 0.000 0.000 0.245 69 R C 0.302 176.490 176.300 -0.187 0.000 0.928 69 R CA 0.820 56.728 56.100 -0.320 0.000 0.632 69 R CB -2.810 27.243 30.300 -0.412 0.000 1.038 69 R HN 1.003 nan 8.270 nan 0.000 0.461 70 c N -0.037 118.475 118.600 -0.147 0.000 4.274 70 c HA -0.193 4.377 4.570 0.000 0.000 0.297 70 c C -0.131 173.859 174.090 -0.166 0.000 1.446 70 c CA 1.187 57.438 56.329 -0.130 0.000 2.016 70 c CB -1.896 40.550 42.510 -0.107 0.000 1.273 70 c HN 0.833 nan 8.230 nan 0.000 0.782 71 N N -0.155 118.405 118.700 -0.232 0.000 2.314 71 N HA 0.546 5.286 4.740 0.000 0.000 0.304 71 N C -0.541 174.716 175.510 -0.422 0.000 1.073 71 N CA -0.237 52.584 53.050 -0.382 0.000 0.822 71 N CB 1.275 39.390 38.487 -0.620 0.000 1.280 71 N HN 0.365 nan 8.380 nan 0.000 0.489 72 c N 2.545 120.956 118.600 -0.314 0.000 2.285 72 c HA 0.426 4.996 4.570 0.000 0.000 0.335 72 c C -0.294 173.828 174.090 0.053 0.000 1.267 72 c CA -0.596 55.679 56.329 -0.089 0.000 1.762 72 c CB -1.659 40.796 42.510 -0.092 0.000 2.365 72 c HN 0.549 nan 8.230 nan 0.000 0.527 73 Y N 1.436 121.969 120.300 0.389 0.000 2.387 73 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 73 Y C -0.064 176.013 175.900 0.294 0.000 1.067 73 Y CA -0.748 57.556 58.100 0.341 0.000 1.114 73 Y CB 1.180 39.752 38.460 0.187 0.000 1.208 73 Y HN 0.673 nan 8.280 nan 0.000 0.458 74 F N 5.025 124.946 119.950 -0.048 0.000 2.430 74 F HA 0.549 5.076 4.527 0.000 0.000 0.362 74 F C -0.943 174.638 175.800 -0.365 0.000 1.103 74 F CA -0.872 56.729 58.000 -0.665 0.000 1.045 74 F CB 0.299 38.381 39.000 -1.530 0.000 1.276 74 F HN 0.325 nan 8.300 nan 0.000 0.444 75 I N 4.124 124.306 120.570 -0.647 0.000 2.532 75 I HA 0.250 4.420 4.170 0.000 0.000 0.292 75 I C 0.336 175.842 176.117 -1.018 0.000 1.014 75 I CA -0.499 60.373 61.300 -0.714 0.000 1.340 75 I CB 1.509 39.211 38.000 -0.496 0.000 1.422 75 I HN 0.547 nan 8.210 nan 0.000 0.528 76 S N 2.859 118.053 115.700 -0.843 0.000 2.554 76 S HA 0.297 4.767 4.470 0.000 0.000 0.278 76 S C 0.663 175.000 174.600 -0.438 0.000 1.242 76 S CA -0.599 57.074 58.200 -0.879 0.000 1.051 76 S CB 1.623 64.166 63.200 -1.095 0.000 0.986 76 S HN 0.637 nan 8.310 nan 0.000 0.502 77 S N 2.726 118.206 115.700 -0.366 0.000 2.406 77 S HA 0.103 4.573 4.470 0.000 0.000 0.224 77 S C 0.340 174.880 174.600 -0.100 0.000 1.030 77 S CA 0.251 58.347 58.200 -0.173 0.000 0.958 77 S CB -0.377 62.759 63.200 -0.107 0.000 0.811 77 S HN 0.883 nan 8.310 nan 0.000 0.489 78 E N 0.914 121.063 120.200 -0.085 0.000 2.259 78 E HA 0.436 4.786 4.350 0.000 0.000 0.257 78 E C -0.605 176.024 176.600 0.048 0.000 0.998 78 E CA -0.816 55.593 56.400 0.014 0.000 0.866 78 E CB 0.569 30.324 29.700 0.092 0.000 1.220 78 E HN 0.049 nan 8.360 nan 0.000 0.415 79 Q N 1.183 121.038 119.800 0.092 0.000 2.333 79 Q HA 0.394 4.734 4.340 0.000 0.000 0.268 79 Q C -0.625 175.496 176.000 0.201 0.000 1.007 79 Q CA -0.623 55.254 55.803 0.124 0.000 0.810 79 Q CB 1.728 30.502 28.738 0.060 0.000 1.264 79 Q HN 0.304 nan 8.270 nan 0.000 0.452 80 K N 1.034 121.622 120.400 0.313 0.000 2.399 80 K HA 0.533 4.853 4.320 0.000 0.000 0.260 80 K C -0.186 176.661 176.600 0.411 0.000 1.049 80 K CA -0.807 55.670 56.287 0.316 0.000 0.890 80 K CB 0.997 33.680 32.500 0.305 0.000 1.430 80 K HN 0.386 nan 8.250 nan 0.000 0.459 81 T N 0.459 115.196 114.554 0.306 0.000 2.860 81 T HA 0.016 4.366 4.350 0.000 0.000 0.299 81 T C 0.949 175.768 174.700 0.198 0.000 1.045 81 T CA -0.256 62.039 62.100 0.325 0.000 1.071 81 T CB 0.548 69.530 68.868 0.189 0.000 0.985 81 T HN 0.662 nan 8.240 nan 0.000 0.537 82 W N 2.173 123.325 121.300 -0.247 0.000 2.354 82 W HA -0.177 4.483 4.660 0.000 0.000 0.315 82 W C 2.338 178.590 176.519 -0.445 0.000 1.206 82 W CA 1.354 58.131 57.345 -0.948 0.000 1.290 82 W CB -0.320 28.326 29.460 -1.357 0.000 1.152 82 W HN 0.687 nan 8.180 nan 0.000 0.489 83 N N 0.690 119.428 118.700 0.064 0.000 2.021 83 N HA -0.263 4.477 4.740 0.000 0.000 0.198 83 N C 1.642 177.072 175.510 -0.132 0.000 1.041 83 N CA 2.491 55.544 53.050 0.004 0.000 0.862 83 N CB -0.777 37.789 38.487 0.132 0.000 1.048 83 N HN 0.368 nan 8.380 nan 0.000 0.427 84 E N -0.276 119.918 120.200 -0.011 0.000 2.070 84 E HA -0.187 4.163 4.350 0.000 0.000 0.197 84 E C 2.051 178.575 176.600 -0.127 0.000 1.004 84 E CA 1.723 58.138 56.400 0.026 0.000 0.805 84 E CB -0.198 29.538 29.700 0.059 0.000 0.744 84 E HN 0.591 nan 8.360 nan 0.000 0.451 85 S N 0.952 116.474 115.700 -0.297 0.000 2.370 85 S HA -0.240 4.230 4.470 0.000 0.000 0.226 85 S C 2.000 176.279 174.600 -0.534 0.000 1.033 85 S CA 1.190 59.039 58.200 -0.585 0.000 1.011 85 S CB -0.335 62.456 63.200 -0.682 0.000 0.852 85 S HN 0.167 nan 8.310 nan 0.000 0.457 86 R N 0.766 120.907 120.500 -0.599 0.000 2.097 86 R HA -0.202 4.138 4.340 0.000 0.000 0.236 86 R C 2.345 178.443 176.300 -0.337 0.000 1.135 86 R CA 2.209 57.972 56.100 -0.561 0.000 0.934 86 R CB -0.716 29.114 30.300 -0.783 0.000 0.846 86 R HN 0.668 nan 8.270 nan 0.000 0.431 87 H N -0.117 118.830 119.070 -0.205 0.000 2.353 87 H HA -0.155 4.401 4.556 0.000 0.000 0.298 87 H C 2.105 177.378 175.328 -0.092 0.000 1.103 87 H CA 1.878 57.857 56.048 -0.115 0.000 1.293 87 H CB -0.095 29.617 29.762 -0.082 0.000 1.372 87 H HN 0.200 nan 8.280 nan 0.000 0.501 88 L N -0.621 120.599 121.223 -0.005 0.000 2.201 88 L HA -0.189 4.151 4.340 0.000 0.000 0.212 88 L C 2.169 179.056 176.870 0.027 0.000 1.105 88 L CA 0.476 55.315 54.840 -0.002 0.000 0.775 88 L CB -0.121 41.907 42.059 -0.051 0.000 0.913 88 L HN 0.481 nan 8.230 nan 0.000 0.440 89 c N -0.787 117.802 118.600 -0.018 0.000 2.486 89 c HA -0.005 4.565 4.570 0.000 0.000 0.279 89 c C 3.100 177.230 174.090 0.066 0.000 1.302 89 c CA 0.498 56.876 56.329 0.082 0.000 1.720 89 c CB -0.870 41.675 42.510 0.057 0.000 2.030 89 c HN 0.606 nan 8.230 nan 0.000 0.490 90 A N 1.583 124.414 122.820 0.017 0.000 1.908 90 A HA -0.180 4.140 4.320 0.000 0.000 0.218 90 A C 2.281 179.883 177.584 0.028 0.000 1.181 90 A CA 2.423 54.471 52.037 0.020 0.000 0.627 90 A CB -0.868 18.146 19.000 0.023 0.000 0.818 90 A HN 0.705 nan 8.150 nan 0.000 0.445 91 S N -0.974 114.749 115.700 0.039 0.000 2.453 91 S HA -0.096 4.374 4.470 0.000 0.000 0.231 91 S C 1.393 176.007 174.600 0.023 0.000 1.005 91 S CA 1.098 59.316 58.200 0.029 0.000 0.949 91 S CB -0.262 62.958 63.200 0.032 0.000 0.774 91 S HN 0.668 nan 8.310 nan 0.000 0.510 92 Q N 0.633 120.460 119.800 0.045 0.000 2.201 92 Q HA 0.318 4.658 4.340 0.000 0.000 0.217 92 Q C -0.762 175.229 176.000 -0.014 0.000 0.860 92 Q CA -0.304 55.522 55.803 0.038 0.000 0.984 92 Q CB 0.031 28.853 28.738 0.140 0.000 1.095 92 Q HN 0.469 nan 8.270 nan 0.000 0.477 93 K N 0.771 121.161 120.400 -0.016 0.000 3.148 93 K HA -0.188 4.132 4.320 0.000 0.000 0.267 93 K C -0.759 175.812 176.600 -0.048 0.000 0.996 93 K CA 0.751 57.010 56.287 -0.047 0.000 0.737 93 K CB -1.646 30.802 32.500 -0.087 0.000 1.308 93 K HN 0.449 nan 8.250 nan 0.000 0.470 94 S N -2.051 113.664 115.700 0.025 0.000 2.638 94 S HA 0.713 5.183 4.470 0.000 0.000 0.274 94 S C -0.290 174.351 174.600 0.068 0.000 1.157 94 S CA -0.383 57.856 58.200 0.065 0.000 0.826 94 S CB 2.186 65.509 63.200 0.205 0.000 1.139 94 S HN 0.326 nan 8.310 nan 0.000 0.474 95 S N 0.423 116.163 115.700 0.067 0.000 2.681 95 S HA 0.717 5.187 4.470 0.000 0.000 0.299 95 S C -0.452 174.184 174.600 0.059 0.000 1.113 95 S CA -0.770 57.450 58.200 0.032 0.000 1.013 95 S CB 0.788 63.995 63.200 0.013 0.000 1.076 95 S HN 0.913 nan 8.310 nan 0.000 0.534 96 L N 2.086 123.305 121.223 -0.007 0.000 2.416 96 L HA 0.367 4.707 4.340 0.000 0.000 0.272 96 L C -0.096 176.826 176.870 0.087 0.000 1.161 96 L CA -0.581 54.263 54.840 0.008 0.000 0.845 96 L CB 0.264 42.219 42.059 -0.174 0.000 1.119 96 L HN 0.795 nan 8.230 nan 0.000 0.464 97 L N 5.166 126.480 121.223 0.153 0.000 2.737 97 L HA -0.018 4.322 4.340 0.000 0.000 0.275 97 L C -0.014 176.887 176.870 0.052 0.000 1.179 97 L CA 1.040 55.961 54.840 0.135 0.000 0.970 97 L CB -0.431 41.725 42.059 0.162 0.000 1.268 97 L HN 0.773 nan 8.230 nan 0.000 0.485 98 Q N 5.203 124.932 119.800 -0.118 0.000 2.314 98 Q HA 0.336 4.676 4.340 0.000 0.000 0.259 98 Q C -1.104 174.529 176.000 -0.612 0.000 0.951 98 Q CA -0.764 54.715 55.803 -0.540 0.000 0.909 98 Q CB 1.022 29.428 28.738 -0.553 0.000 1.236 98 Q HN 0.763 nan 8.270 nan 0.000 0.444 99 L N 4.357 125.051 121.223 -0.882 0.000 2.319 99 L HA 0.050 4.390 4.340 0.000 0.000 0.280 99 L C 1.539 178.194 176.870 -0.358 0.000 1.099 99 L CA -0.198 54.399 54.840 -0.406 0.000 0.828 99 L CB 1.033 43.032 42.059 -0.099 0.000 1.150 99 L HN 0.736 nan 8.230 nan 0.000 0.442 100 Q N 2.991 122.700 119.800 -0.151 0.000 1.813 100 Q HA -0.052 4.288 4.340 0.000 0.000 0.261 100 Q C 0.258 176.271 176.000 0.022 0.000 0.975 100 Q CA 1.448 57.215 55.803 -0.059 0.000 0.881 100 Q CB 0.058 28.791 28.738 -0.008 0.000 0.924 100 Q HN 0.851 nan 8.270 nan 0.000 0.425 101 N N -2.199 116.532 118.700 0.052 0.000 3.184 101 N HA 0.224 4.964 4.740 0.000 0.000 0.353 101 N C 0.811 176.391 175.510 0.116 0.000 1.441 101 N CA -0.216 52.885 53.050 0.085 0.000 0.723 101 N CB 0.486 39.024 38.487 0.085 0.000 1.547 101 N HN -0.151 nan 8.380 nan 0.000 0.624 102 T N -0.305 114.339 114.554 0.150 0.000 2.821 102 T HA -0.070 4.280 4.350 0.000 0.000 0.267 102 T C 0.123 174.941 174.700 0.196 0.000 1.046 102 T CA 1.282 63.509 62.100 0.211 0.000 1.139 102 T CB -0.477 68.516 68.868 0.208 0.000 0.871 102 T HN 0.427 nan 8.240 nan 0.000 0.454 103 D N 1.175 121.671 120.400 0.160 0.000 2.856 103 D HA 0.130 4.770 4.640 0.000 0.000 0.242 103 D C 1.323 177.752 176.300 0.216 0.000 1.226 103 D CA 0.120 54.223 54.000 0.173 0.000 0.855 103 D CB -0.045 40.842 40.800 0.144 0.000 1.065 103 D HN 0.504 nan 8.370 nan 0.000 0.462 104 E N -0.364 119.963 120.200 0.212 0.000 2.162 104 E HA 0.095 4.445 4.350 0.000 0.000 0.193 104 E C -0.039 176.754 176.600 0.321 0.000 0.953 104 E CA 0.333 56.885 56.400 0.253 0.000 0.849 104 E CB 0.455 30.248 29.700 0.155 0.000 0.810 104 E HN 0.217 nan 8.360 nan 0.000 0.470 105 L N 1.541 122.894 121.223 0.216 0.000 2.316 105 L HA 0.381 4.721 4.340 0.000 0.000 0.280 105 L C -0.487 176.395 176.870 0.021 0.000 1.006 105 L CA -0.488 54.426 54.840 0.123 0.000 0.836 105 L CB 1.550 43.605 42.059 -0.006 0.000 1.221 105 L HN -0.032 nan 8.230 nan 0.000 0.418 106 D N 1.638 122.035 120.400 -0.005 0.000 2.135 106 D HA -0.042 4.598 4.640 0.000 0.000 0.318 106 D C 1.663 177.879 176.300 -0.140 0.000 1.109 106 D CA 0.384 54.356 54.000 -0.046 0.000 0.952 106 D CB 0.144 40.996 40.800 0.088 0.000 1.816 106 D HN 0.437 nan 8.370 nan 0.000 0.528 107 F N 1.266 121.046 119.950 -0.283 0.000 2.176 107 F HA -0.093 4.434 4.527 0.000 0.000 0.301 107 F C 1.638 177.335 175.800 -0.173 0.000 1.071 107 F CA 1.032 58.872 58.000 -0.268 0.000 1.289 107 F CB -0.758 37.982 39.000 -0.433 0.000 1.028 107 F HN -0.090 nan 8.300 nan 0.000 0.494 108 M N -0.116 118.688 119.600 -1.326 0.000 2.655 108 M HA 0.199 4.679 4.480 0.000 0.000 0.311 108 M C 1.650 177.658 176.300 -0.487 0.000 1.229 108 M CA -0.142 54.564 55.300 -0.990 0.000 0.972 108 M CB -0.107 31.635 32.600 -1.430 0.000 1.366 108 M HN 0.277 nan 8.290 nan 0.000 0.500 109 S N -0.371 115.131 115.700 -0.330 0.000 2.355 109 S HA -0.156 4.314 4.470 0.000 0.000 0.222 109 S C 1.926 176.420 174.600 -0.175 0.000 1.031 109 S CA 1.999 60.082 58.200 -0.196 0.000 0.993 109 S CB -0.149 62.980 63.200 -0.118 0.000 0.859 109 S HN 0.776 nan 8.310 nan 0.000 0.453 110 S N 1.262 116.867 115.700 -0.158 0.000 2.406 110 S HA -0.177 4.293 4.470 0.000 0.000 0.242 110 S C 1.118 175.630 174.600 -0.147 0.000 1.079 110 S CA 1.749 59.870 58.200 -0.132 0.000 1.133 110 S CB -1.298 61.834 63.200 -0.114 0.000 1.005 110 S HN 0.568 nan 8.310 nan 0.000 0.443 111 S N 1.233 116.834 115.700 -0.165 0.000 2.626 111 S HA 0.000 4.470 4.470 0.000 0.000 0.303 111 S C 0.014 174.487 174.600 -0.211 0.000 1.256 111 S CA 0.110 58.216 58.200 -0.156 0.000 1.069 111 S CB -0.034 63.111 63.200 -0.091 0.000 0.807 111 S HN 0.667 nan 8.310 nan 0.000 0.500 112 Q N 3.217 122.893 119.800 -0.206 0.000 2.769 112 Q HA 0.308 4.648 4.340 0.000 0.000 0.375 112 Q C -0.506 175.340 176.000 -0.257 0.000 0.996 112 Q CA -0.188 55.474 55.803 -0.235 0.000 1.042 112 Q CB 0.887 29.529 28.738 -0.159 0.000 1.329 112 Q HN 0.721 nan 8.270 nan 0.000 0.427 113 Q N 0.228 119.799 119.800 -0.381 0.000 2.377 113 Q HA 0.445 4.785 4.340 0.000 0.000 0.279 113 Q C -1.596 174.006 176.000 -0.664 0.000 1.049 113 Q CA -0.620 54.926 55.803 -0.428 0.000 0.825 113 Q CB 1.564 30.035 28.738 -0.444 0.000 1.401 113 Q HN 0.201 nan 8.270 nan 0.000 0.404 114 F N 1.907 121.556 119.950 -0.501 0.000 2.385 114 F HA 0.458 4.985 4.527 0.000 0.000 0.336 114 F C -0.702 174.780 175.800 -0.530 0.000 1.100 114 F CA 0.103 57.843 58.000 -0.433 0.000 1.116 114 F CB 0.890 39.704 39.000 -0.311 0.000 1.166 114 F HN 0.456 nan 8.300 nan 0.000 0.511 115 Y N 1.007 121.373 120.300 0.109 0.000 2.376 115 Y HA 0.220 4.770 4.550 0.000 0.000 0.340 115 Y C -0.476 175.604 175.900 0.300 0.000 0.965 115 Y CA -1.405 56.771 58.100 0.127 0.000 1.078 115 Y CB 1.107 39.632 38.460 0.109 0.000 1.193 115 Y HN 0.554 nan 8.280 nan 0.000 0.452 116 W N 5.793 127.359 121.300 0.443 0.000 2.231 116 W HA 0.320 4.980 4.660 0.000 0.000 0.341 116 W C -0.080 176.682 176.519 0.405 0.000 1.298 116 W CA -0.176 57.424 57.345 0.426 0.000 1.266 116 W CB 0.438 30.127 29.460 0.382 0.000 1.172 116 W HN 0.347 nan 8.180 nan 0.000 0.568 117 I N 0.707 121.754 120.570 0.795 0.000 2.802 117 I HA 0.627 4.797 4.170 0.000 0.000 0.298 117 I C 0.215 176.700 176.117 0.613 0.000 1.176 117 I CA -1.391 60.248 61.300 0.565 0.000 1.025 117 I CB 1.782 40.092 38.000 0.517 0.000 1.243 117 I HN 0.443 nan 8.210 nan 0.000 0.424 118 G N 5.197 114.268 108.800 0.453 0.000 2.588 118 G HA2 0.477 4.437 3.960 0.000 0.000 0.297 118 G HA3 0.477 4.437 3.960 0.000 0.000 0.297 118 G C -0.957 174.374 174.900 0.718 0.000 0.874 118 G CA 0.049 45.445 45.100 0.493 0.000 1.607 118 G HN 0.435 nan 8.290 nan 0.000 0.486 119 L N 2.360 124.030 121.223 0.745 0.000 2.513 119 L HA 0.738 5.078 4.340 0.000 0.000 0.261 119 L C -0.160 176.906 176.870 0.326 0.000 0.945 119 L CA -0.609 54.545 54.840 0.525 0.000 0.848 119 L CB 2.094 44.424 42.059 0.452 0.000 1.334 119 L HN 0.633 nan 8.230 nan 0.000 0.407 120 S N 2.729 118.586 115.700 0.260 0.000 2.688 120 S HA 0.736 5.206 4.470 0.000 0.000 0.275 120 S C -1.579 172.916 174.600 -0.174 0.000 1.175 120 S CA -0.697 57.509 58.200 0.010 0.000 0.818 120 S CB 1.732 64.868 63.200 -0.108 0.000 1.157 120 S HN 0.579 nan 8.310 nan 0.000 0.482 121 Y N 0.534 120.426 120.300 -0.680 0.000 2.499 121 Y HA 0.737 5.287 4.550 0.000 0.000 0.347 121 Y C -0.219 175.435 175.900 -0.409 0.000 0.987 121 Y CA -0.229 57.370 58.100 -0.835 0.000 1.044 121 Y CB 2.172 39.714 38.460 -1.530 0.000 1.245 121 Y HN 1.038 nan 8.280 nan 0.000 0.461 122 S N 2.304 117.614 115.700 -0.650 0.000 2.689 122 S HA 0.402 4.872 4.470 0.000 0.000 0.306 122 S C 0.115 174.501 174.600 -0.357 0.000 1.104 122 S CA -0.559 57.452 58.200 -0.315 0.000 0.973 122 S CB 1.554 64.728 63.200 -0.042 0.000 1.121 122 S HN 0.837 nan 8.310 nan 0.000 0.523 123 E N 0.895 121.000 120.200 -0.158 0.000 2.276 123 E HA 0.126 4.476 4.350 0.000 0.000 0.193 123 E C 0.209 176.734 176.600 -0.125 0.000 0.983 123 E CA 0.470 56.807 56.400 -0.106 0.000 0.861 123 E CB 0.191 29.862 29.700 -0.048 0.000 0.817 123 E HN 0.760 nan 8.360 nan 0.000 0.485 124 E N -0.446 119.655 120.200 -0.166 0.000 2.830 124 E HA 0.119 4.469 4.350 0.000 0.000 0.225 124 E C -0.068 176.295 176.600 -0.395 0.000 1.109 124 E CA 0.009 56.273 56.400 -0.226 0.000 1.392 124 E CB 0.093 29.663 29.700 -0.216 0.000 1.349 124 E HN 0.174 nan 8.360 nan 0.000 0.433 125 H N -1.823 117.130 119.070 -0.196 0.000 3.710 125 H HA 0.003 4.559 4.556 0.000 0.000 0.245 125 H C -0.052 175.121 175.328 -0.258 0.000 1.011 125 H CA 0.621 56.545 56.048 -0.206 0.000 1.098 125 H CB 1.025 30.646 29.762 -0.235 0.000 1.406 125 H HN 0.287 nan 8.280 nan 0.000 0.657 126 T N 0.080 114.470 114.554 -0.274 0.000 3.473 126 T HA -0.092 4.258 4.350 0.000 0.000 0.403 126 T C 0.055 174.643 174.700 -0.188 0.000 0.768 126 T CA 0.463 62.396 62.100 -0.278 0.000 2.009 126 T CB -2.100 66.752 68.868 -0.026 0.000 1.715 126 T HN 0.671 nan 8.240 nan 0.000 0.666 127 A N 0.165 122.699 122.820 -0.476 0.000 2.590 127 A HA 0.546 4.866 4.320 0.000 0.000 0.296 127 A C -1.007 176.494 177.584 -0.140 0.000 1.050 127 A CA -1.273 50.723 52.037 -0.068 0.000 0.697 127 A CB 0.334 19.340 19.000 0.008 0.000 1.277 127 A HN 0.473 nan 8.150 nan 0.000 0.411 128 W N 2.671 124.084 121.300 0.188 0.000 2.485 128 W HA 0.514 5.174 4.660 0.000 0.000 0.315 128 W C -0.019 176.445 176.519 -0.092 0.000 1.304 128 W CA 0.243 57.681 57.345 0.155 0.000 1.345 128 W CB 0.694 30.340 29.460 0.309 0.000 1.368 128 W HN 0.436 nan 8.180 nan 0.000 0.497 129 L N 2.621 123.850 121.223 0.010 0.000 2.304 129 L HA 0.459 4.799 4.340 0.000 0.000 0.268 129 L C 0.603 177.464 176.870 -0.015 0.000 1.010 129 L CA -1.389 53.396 54.840 -0.091 0.000 0.813 129 L CB 0.644 42.594 42.059 -0.182 0.000 1.315 129 L HN 0.542 nan 8.230 nan 0.000 0.445 130 W N 0.205 121.561 121.300 0.093 0.000 1.577 130 W HA 0.061 4.721 4.660 0.000 0.000 0.613 130 W C 1.765 178.361 176.519 0.129 0.000 1.514 130 W CA -0.109 57.315 57.345 0.132 0.000 1.583 130 W CB 0.220 29.734 29.460 0.089 0.000 3.120 130 W HN 0.467 nan 8.180 nan 0.000 0.791 131 E N -0.191 120.270 120.200 0.434 0.000 2.192 131 E HA -0.076 4.274 4.350 0.000 0.000 0.196 131 E C 1.709 178.408 176.600 0.165 0.000 0.922 131 E CA 0.883 57.430 56.400 0.245 0.000 0.924 131 E CB -1.112 28.701 29.700 0.188 0.000 0.911 131 E HN 0.524 nan 8.360 nan 0.000 0.478 132 N N 0.199 118.984 118.700 0.142 0.000 2.322 132 N HA -0.182 4.558 4.740 0.000 0.000 0.189 132 N C 1.306 176.868 175.510 0.088 0.000 1.012 132 N CA 1.743 54.842 53.050 0.082 0.000 0.880 132 N CB -0.018 38.488 38.487 0.031 0.000 0.967 132 N HN 0.228 nan 8.380 nan 0.000 0.439 133 G N -0.983 107.892 108.800 0.125 0.000 2.229 133 G HA2 -0.251 3.709 3.960 0.000 0.000 0.189 133 G HA3 -0.251 3.709 3.960 0.000 0.000 0.189 133 G C 0.028 174.977 174.900 0.081 0.000 1.000 133 G CA 0.046 45.187 45.100 0.069 0.000 0.663 133 G HN 0.657 nan 8.290 nan 0.000 0.493 134 S N 0.451 116.258 115.700 0.179 0.000 2.576 134 S HA 0.693 5.163 4.470 0.000 0.000 0.276 134 S C 0.582 175.307 174.600 0.207 0.000 1.339 134 S CA 0.295 58.625 58.200 0.216 0.000 1.039 134 S CB 1.995 65.364 63.200 0.281 0.000 0.902 134 S HN 1.795 nan 8.310 nan 0.000 0.516 135 A N 2.085 124.955 122.820 0.082 0.000 2.363 135 A HA 0.527 4.847 4.320 0.000 0.000 0.270 135 A C -0.061 177.445 177.584 -0.130 0.000 1.121 135 A CA -0.719 51.291 52.037 -0.044 0.000 0.800 135 A CB 0.045 19.017 19.000 -0.046 0.000 1.052 135 A HN 0.878 nan 8.150 nan 0.000 0.493 136 L N 2.554 123.571 121.223 -0.343 0.000 2.499 136 L HA 0.182 4.522 4.340 0.000 0.000 0.273 136 L C 0.823 177.442 176.870 -0.419 0.000 1.195 136 L CA 0.796 55.302 54.840 -0.556 0.000 0.882 136 L CB 0.781 42.484 42.059 -0.594 0.000 1.133 136 L HN 0.608 nan 8.230 nan 0.000 0.483 137 S N 3.327 118.814 115.700 -0.354 0.000 2.465 137 S HA 0.067 4.537 4.470 0.000 0.000 0.280 137 S C 1.046 175.225 174.600 -0.700 0.000 1.232 137 S CA -0.010 57.929 58.200 -0.435 0.000 1.066 137 S CB 0.483 63.598 63.200 -0.141 0.000 0.929 137 S HN 0.836 nan 8.310 nan 0.000 0.494 138 Q N 4.606 123.787 119.800 -1.032 0.000 2.135 138 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 138 Q C 0.899 176.526 176.000 -0.622 0.000 0.981 138 Q CA 1.916 57.019 55.803 -1.166 0.000 0.856 138 Q CB -0.619 27.405 28.738 -1.191 0.000 0.902 138 Q HN 0.950 nan 8.270 nan 0.000 0.425 139 Y N 0.381 120.570 120.300 -0.184 0.000 2.373 139 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 139 Y C 2.105 177.980 175.900 -0.041 0.000 1.129 139 Y CA 0.211 58.271 58.100 -0.066 0.000 1.226 139 Y CB -0.527 37.910 38.460 -0.039 0.000 1.000 139 Y HN 0.081 nan 8.280 nan 0.000 0.549 140 L N -0.410 120.795 121.223 -0.029 0.000 2.127 140 L HA -0.050 4.290 4.340 0.000 0.000 0.211 140 L C -0.204 176.658 176.870 -0.014 0.000 1.089 140 L CA 1.168 55.952 54.840 -0.093 0.000 0.757 140 L CB -0.561 41.303 42.059 -0.325 0.000 0.899 140 L HN -0.006 nan 8.230 nan 0.000 0.434 141 F N -0.225 119.796 119.950 0.119 0.000 2.495 141 F HA 0.448 4.975 4.527 0.000 0.000 0.327 141 F C -1.109 174.749 175.800 0.096 0.000 1.103 141 F CA -3.078 55.018 58.000 0.160 0.000 0.949 141 F CB 0.249 39.385 39.000 0.226 0.000 1.142 141 F HN -0.223 nan 8.300 nan 0.000 0.457 142 P HA -0.172 nan 4.420 nan 0.000 0.216 142 P C 1.210 178.557 177.300 0.079 0.000 1.153 142 P CA 2.173 65.364 63.100 0.151 0.000 0.858 142 P CB 0.234 32.000 31.700 0.110 0.000 0.789 143 S N -1.323 114.372 115.700 -0.008 0.000 2.433 143 S HA -0.003 4.467 4.470 0.000 0.000 0.216 143 S C 1.650 176.091 174.600 -0.265 0.000 1.031 143 S CA 0.723 58.820 58.200 -0.171 0.000 0.931 143 S CB -1.342 61.676 63.200 -0.303 0.000 0.875 143 S HN 0.147 nan 8.310 nan 0.000 0.553 144 F N 2.258 121.742 119.950 -0.777 0.000 2.620 144 F HA -0.391 4.136 4.527 0.000 0.000 0.616 144 F C 1.171 176.486 175.800 -0.808 0.000 0.492 144 F CA 2.354 59.782 58.000 -0.953 0.000 0.668 144 F CB -1.583 37.224 39.000 -0.322 0.000 1.590 144 F HN 0.306 nan 8.300 nan 0.000 0.253 145 E N -0.063 119.380 120.200 -1.261 0.000 2.085 145 E HA -0.224 4.126 4.350 0.000 0.000 0.194 145 E C 2.107 178.326 176.600 -0.635 0.000 0.994 145 E CA 2.043 57.828 56.400 -1.024 0.000 0.801 145 E CB -0.779 28.605 29.700 -0.527 0.000 0.743 145 E HN 0.718 nan 8.360 nan 0.000 0.453 146 T N 0.266 114.484 114.554 -0.560 0.000 2.915 146 T HA -0.095 4.255 4.350 0.000 0.000 0.269 146 T C 0.436 175.020 174.700 -0.194 0.000 1.071 146 T CA -0.027 61.877 62.100 -0.327 0.000 1.132 146 T CB -0.255 68.454 68.868 -0.265 0.000 0.878 146 T HN -0.132 nan 8.240 nan 0.000 0.479 147 F N 3.283 123.070 119.950 -0.272 0.000 2.637 147 F HA 0.093 4.620 4.527 0.000 0.000 0.372 147 F C 1.107 176.905 175.800 -0.004 0.000 1.107 147 F CA -0.772 57.096 58.000 -0.221 0.000 1.325 147 F CB -0.322 38.304 39.000 -0.624 0.000 1.016 147 F HN 0.188 nan 8.300 nan 0.000 0.593 148 N N 1.403 120.257 118.700 0.257 0.000 2.530 148 N HA -0.019 4.721 4.740 0.000 0.000 0.273 148 N C 1.104 176.719 175.510 0.175 0.000 1.173 148 N CA 0.423 53.562 53.050 0.149 0.000 0.967 148 N CB 1.184 39.716 38.487 0.075 0.000 1.109 148 N HN 0.746 nan 8.380 nan 0.000 0.453 149 T N 2.384 116.911 114.554 -0.045 0.000 2.570 149 T HA -0.215 4.135 4.350 0.000 0.000 0.266 149 T C 1.084 175.618 174.700 -0.276 0.000 1.071 149 T CA 1.380 63.284 62.100 -0.326 0.000 1.172 149 T CB -0.213 68.488 68.868 -0.278 0.000 0.864 149 T HN 0.489 nan 8.240 nan 0.000 0.421 150 K N 1.878 122.203 120.400 -0.125 0.000 2.811 150 K HA 0.390 4.710 4.320 0.000 0.000 0.217 150 K C -0.483 176.062 176.600 -0.093 0.000 1.115 150 K CA -0.239 55.983 56.287 -0.108 0.000 1.179 150 K CB 0.061 32.520 32.500 -0.068 0.000 0.994 150 K HN 0.281 nan 8.250 nan 0.000 0.464 151 N N -0.598 118.077 118.700 -0.041 0.000 2.335 151 N HA 0.336 5.076 4.740 0.000 0.000 0.304 151 N C -1.025 174.463 175.510 -0.037 0.000 1.135 151 N CA -0.565 52.477 53.050 -0.013 0.000 0.817 151 N CB 1.443 39.965 38.487 0.058 0.000 1.294 151 N HN -0.002 nan 8.380 nan 0.000 0.497 152 c N 1.309 119.822 118.600 -0.145 0.000 2.366 152 c HA 0.556 5.126 4.570 0.000 0.000 0.345 152 c C 0.178 174.309 174.090 0.068 0.000 1.209 152 c CA -0.758 55.370 56.329 -0.335 0.000 2.050 152 c CB 0.335 42.171 42.510 -1.124 0.000 2.359 152 c HN 0.459 nan 8.230 nan 0.000 0.527 153 I N 2.580 123.217 120.570 0.111 0.000 2.428 153 I HA 0.559 4.729 4.170 0.000 0.000 0.296 153 I C 0.510 176.931 176.117 0.506 0.000 0.985 153 I CA -0.065 61.294 61.300 0.099 0.000 1.260 153 I CB 0.637 38.572 38.000 -0.109 0.000 1.389 153 I HN 0.779 nan 8.210 nan 0.000 0.484 154 A N 6.017 129.013 122.820 0.294 0.000 2.374 154 A HA 0.693 5.013 4.320 0.000 0.000 0.317 154 A C -1.600 176.238 177.584 0.423 0.000 1.094 154 A CA -0.465 51.782 52.037 0.350 0.000 0.765 154 A CB 1.580 20.531 19.000 -0.082 0.000 1.268 154 A HN 0.610 nan 8.150 nan 0.000 0.438 155 Y N 1.869 122.398 120.300 0.383 0.000 2.485 155 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 155 Y C -0.424 175.530 175.900 0.090 0.000 0.998 155 Y CA -0.977 57.292 58.100 0.282 0.000 1.059 155 Y CB 1.777 40.392 38.460 0.259 0.000 1.234 155 Y HN 0.690 nan 8.280 nan 0.000 0.461 156 N N 6.020 124.209 118.700 -0.852 0.000 2.448 156 N HA 0.310 5.050 4.740 0.000 0.000 0.279 156 N C -2.578 172.327 175.510 -1.009 0.000 1.025 156 N CA -2.230 50.236 53.050 -0.973 0.000 0.898 156 N CB 2.553 40.155 38.487 -1.475 0.000 1.303 156 N HN 0.340 nan 8.380 nan 0.000 0.495 157 P HA -0.142 nan 4.420 nan 0.000 0.223 157 P C 0.748 177.939 177.300 -0.183 0.000 1.138 157 P CA 1.098 64.094 63.100 -0.174 0.000 0.787 157 P CB 0.134 31.759 31.700 -0.125 0.000 0.752 158 N N -1.619 116.908 118.700 -0.289 0.000 2.453 158 N HA -0.071 4.669 4.740 0.000 0.000 0.183 158 N C 1.301 176.748 175.510 -0.105 0.000 1.041 158 N CA 1.145 54.091 53.050 -0.174 0.000 0.900 158 N CB -0.071 38.305 38.487 -0.185 0.000 0.961 158 N HN 0.198 nan 8.380 nan 0.000 0.443 159 G N 0.491 109.168 108.800 -0.206 0.000 2.205 159 G HA2 -0.189 3.771 3.960 0.000 0.000 0.180 159 G HA3 -0.189 3.771 3.960 0.000 0.000 0.180 159 G C -0.553 174.342 174.900 -0.009 0.000 1.004 159 G CA -0.473 44.655 45.100 0.047 0.000 0.670 159 G HN 0.382 nan 8.290 nan 0.000 0.496 160 N N 0.744 119.298 118.700 -0.245 0.000 2.518 160 N HA 0.700 5.440 4.740 0.000 0.000 0.283 160 N C -0.003 175.496 175.510 -0.019 0.000 1.119 160 N CA 0.197 53.209 53.050 -0.063 0.000 0.983 160 N CB 1.845 40.348 38.487 0.027 0.000 1.139 160 N HN 0.686 nan 8.380 nan 0.000 0.465 161 A N 1.576 124.424 122.820 0.047 0.000 2.413 161 A HA 0.754 5.074 4.320 0.000 0.000 0.307 161 A C -1.163 176.427 177.584 0.010 0.000 1.087 161 A CA -0.703 51.347 52.037 0.022 0.000 0.750 161 A CB 1.020 19.803 19.000 -0.362 0.000 1.296 161 A HN 0.609 nan 8.150 nan 0.000 0.423 162 L N 2.059 123.194 121.223 -0.146 0.000 2.410 162 L HA 0.368 4.708 4.340 0.000 0.000 0.270 162 L C -1.155 175.584 176.870 -0.218 0.000 0.983 162 L CA -0.911 53.771 54.840 -0.263 0.000 0.822 162 L CB 2.350 44.025 42.059 -0.641 0.000 1.285 162 L HN 0.880 nan 8.230 nan 0.000 0.409 163 D N 2.517 122.822 120.400 -0.158 0.000 2.411 163 D HA 0.265 4.905 4.640 0.000 0.000 0.225 163 D C -0.371 175.907 176.300 -0.037 0.000 1.156 163 D CA -0.306 53.609 54.000 -0.142 0.000 0.874 163 D CB 1.525 42.247 40.800 -0.131 0.000 1.034 163 D HN 0.456 nan 8.370 nan 0.000 0.502 164 E N 0.551 120.774 120.200 0.039 0.000 2.390 164 E HA 0.319 4.669 4.350 0.000 0.000 0.249 164 E C -0.541 176.156 176.600 0.162 0.000 0.981 164 E CA -1.164 55.279 56.400 0.072 0.000 0.860 164 E CB 1.461 31.167 29.700 0.009 0.000 1.278 164 E HN 0.282 nan 8.360 nan 0.000 0.416 165 S N 0.002 115.792 115.700 0.149 0.000 2.533 165 S HA -0.009 4.461 4.470 0.000 0.000 0.282 165 S C 0.522 175.218 174.600 0.160 0.000 1.304 165 S CA -0.612 57.658 58.200 0.117 0.000 1.063 165 S CB 0.025 63.280 63.200 0.093 0.000 0.881 165 S HN 0.547 nan 8.310 nan 0.000 0.493 166 c N 4.557 123.159 118.600 0.003 0.000 2.477 166 c HA 0.185 4.755 4.570 0.000 0.000 0.321 166 c C 1.362 175.482 174.090 0.050 0.000 1.369 166 c CA -0.262 56.009 56.329 -0.097 0.000 1.607 166 c CB -1.756 40.594 42.510 -0.266 0.000 1.632 166 c HN 0.748 nan 8.230 nan 0.000 0.597 167 E N -0.047 120.228 120.200 0.125 0.000 2.789 167 E HA 0.140 4.490 4.350 0.000 0.000 0.217 167 E C -0.686 176.027 176.600 0.190 0.000 0.970 167 E CA 0.116 56.600 56.400 0.140 0.000 1.201 167 E CB 0.565 30.318 29.700 0.089 0.000 1.069 167 E HN 0.601 nan 8.360 nan 0.000 0.499 168 D N 0.557 121.127 120.400 0.284 0.000 2.326 168 D HA 0.225 4.865 4.640 0.000 0.000 0.251 168 D C -0.342 176.178 176.300 0.366 0.000 1.023 168 D CA -0.437 53.722 54.000 0.264 0.000 0.966 168 D CB 1.253 42.175 40.800 0.203 0.000 1.156 168 D HN -0.290 nan 8.370 nan 0.000 0.494 169 K N 1.892 122.426 120.400 0.224 0.000 2.174 169 K HA 0.465 4.785 4.320 0.000 0.000 0.275 169 K C -0.473 176.180 176.600 0.088 0.000 1.015 169 K CA -0.639 55.775 56.287 0.212 0.000 0.933 169 K CB 0.979 33.555 32.500 0.127 0.000 1.025 169 K HN 0.374 nan 8.250 nan 0.000 0.463 170 N N 1.137 119.894 118.700 0.095 0.000 3.127 170 N HA 0.161 4.901 4.740 0.000 0.000 0.239 170 N C -1.164 174.361 175.510 0.024 0.000 1.407 170 N CA -0.715 52.220 53.050 -0.192 0.000 0.891 170 N CB 1.829 39.730 38.487 -0.977 0.000 1.447 170 N HN 0.376 nan 8.380 nan 0.000 0.507 171 R N 0.657 121.126 120.500 -0.051 0.000 2.679 171 R HA 0.297 4.637 4.340 0.000 0.000 0.269 171 R C -0.522 175.984 176.300 0.342 0.000 1.076 171 R CA 0.021 56.170 56.100 0.081 0.000 1.160 171 R CB 0.408 30.663 30.300 -0.075 0.000 1.054 171 R HN 0.597 nan 8.270 nan 0.000 0.507 172 Y N -1.718 118.799 120.300 0.361 0.000 2.818 172 Y HA 0.753 5.303 4.550 0.000 0.000 0.322 172 Y C -0.861 175.110 175.900 0.119 0.000 1.323 172 Y CA -1.348 56.966 58.100 0.357 0.000 1.090 172 Y CB 1.362 40.022 38.460 0.333 0.000 1.328 172 Y HN 0.328 nan 8.280 nan 0.000 0.482 173 I N 1.551 122.344 120.570 0.372 0.000 2.607 173 I HA 0.438 4.608 4.170 0.000 0.000 0.290 173 I C -1.150 175.177 176.117 0.349 0.000 1.129 173 I CA -0.568 60.817 61.300 0.142 0.000 1.042 173 I CB 2.061 40.059 38.000 -0.004 0.000 1.242 173 I HN 0.775 nan 8.210 nan 0.000 0.421 174 c N 3.825 122.649 118.600 0.374 0.000 2.345 174 c HA 0.676 5.246 4.570 0.000 0.000 0.370 174 c C -0.025 174.348 174.090 0.472 0.000 1.209 174 c CA -0.719 55.861 56.329 0.417 0.000 2.133 174 c CB 1.514 44.335 42.510 0.519 0.000 2.293 174 c HN 0.726 nan 8.230 nan 0.000 0.544 175 K N 0.946 121.588 120.400 0.404 0.000 2.619 175 K HA 0.269 4.589 4.320 0.000 0.000 0.251 175 K C -0.551 176.133 176.600 0.140 0.000 0.987 175 K CA -0.239 56.233 56.287 0.309 0.000 0.844 175 K CB 0.956 33.625 32.500 0.281 0.000 1.237 175 K HN 0.837 nan 8.250 nan 0.000 0.447 176 Q N 1.550 121.374 119.800 0.040 0.000 2.782 176 Q HA 0.308 4.648 4.340 0.000 0.000 0.186 176 Q C -0.147 175.788 176.000 -0.108 0.000 1.106 176 Q CA -0.428 55.327 55.803 -0.079 0.000 0.757 176 Q CB 0.737 29.358 28.738 -0.195 0.000 3.979 176 Q HN 0.599 nan 8.270 nan 0.000 0.389 177 Q N -1.326 118.396 119.800 -0.131 0.000 2.488 177 Q HA 0.376 4.716 4.340 0.000 0.000 0.403 177 Q C -1.041 174.889 176.000 -0.118 0.000 0.566 177 Q CA -0.468 55.265 55.803 -0.117 0.000 0.986 177 Q CB 0.490 29.177 28.738 -0.085 0.000 0.948 177 Q HN 0.408 nan 8.270 nan 0.000 0.436 178 L N 1.010 122.176 121.223 -0.095 0.000 2.367 178 L HA 0.248 4.588 4.340 0.000 0.000 0.215 178 L C 0.564 177.381 176.870 -0.088 0.000 1.197 178 L CA 0.197 54.985 54.840 -0.086 0.000 0.836 178 L CB -0.007 42.011 42.059 -0.069 0.000 1.242 178 L HN 0.542 nan 8.230 nan 0.000 0.553 179 I N 0.000 120.525 120.570 -0.076 0.000 2.984 179 I HA 0.000 4.170 4.170 0.000 0.000 0.288 179 I CA 0.000 61.258 61.300 -0.071 0.000 1.566 179 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494