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 3n4r_1_A DATA FIRST_RESID 70 DATA SEQUENCE NSEVIKDLYE YLCNVRVHKS YXXXSGLWFD ISQGTXXXXX XXXYSIXDYK DATA SEQUENCE LGFVXXXXXX XEVIYAPVLK QRSTEELYSL QSKLPEYXFE TLSFPLSSLN DATA SEQUENCE QFYNKIAKSL N 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 70 N HA 0.000 nan 4.740 nan 0.000 0.220 70 N C 0.000 175.523 175.510 0.021 0.000 1.280 70 N CA 0.000 53.060 53.050 0.016 0.000 0.885 70 N CB 0.000 38.495 38.487 0.013 0.000 1.341 71 S N 0.211 115.924 115.700 0.022 0.000 2.584 71 S HA 0.011 4.481 4.470 -0.000 0.000 0.240 71 S C 1.080 175.701 174.600 0.034 0.000 0.975 71 S CA 0.951 59.169 58.200 0.030 0.000 0.949 71 S CB -0.052 63.163 63.200 0.024 0.000 0.761 71 S HN 0.361 nan 8.310 nan 0.000 0.536 72 E N 0.161 120.378 120.200 0.028 0.000 2.340 72 E HA 0.170 4.520 4.350 -0.000 0.000 0.198 72 E C 1.739 178.355 176.600 0.026 0.000 0.961 72 E CA 0.006 56.422 56.400 0.025 0.000 0.905 72 E CB -0.032 29.680 29.700 0.019 0.000 0.884 72 E HN 0.190 nan 8.360 nan 0.000 0.491 73 V N 0.559 120.490 119.914 0.028 0.000 2.759 73 V HA -0.149 3.970 4.120 -0.000 0.000 0.256 73 V C 1.701 177.811 176.094 0.025 0.000 1.080 73 V CA 1.211 63.529 62.300 0.029 0.000 1.101 73 V CB -0.197 31.642 31.823 0.027 0.000 0.698 73 V HN 0.293 nan 8.190 nan 0.000 0.477 74 I N -0.646 119.946 120.570 0.036 0.000 2.286 74 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 74 I C 2.489 178.693 176.117 0.146 0.000 1.104 74 I CA 1.436 62.767 61.300 0.052 0.000 1.397 74 I CB -0.445 37.619 38.000 0.107 0.000 1.072 74 I HN 0.215 nan 8.210 nan 0.000 0.417 75 K N 0.906 121.383 120.400 0.130 0.000 2.074 75 K HA -0.236 4.083 4.320 -0.000 0.000 0.209 75 K C 1.685 178.302 176.600 0.030 0.000 1.048 75 K CA 1.903 58.252 56.287 0.103 0.000 0.926 75 K CB -0.026 32.491 32.500 0.028 0.000 0.713 75 K HN 0.281 nan 8.250 nan 0.000 0.444 76 D N 0.508 120.889 120.400 -0.031 0.000 2.117 76 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 76 D C 1.875 178.073 176.300 -0.169 0.000 0.982 76 D CA 0.678 54.576 54.000 -0.169 0.000 0.828 76 D CB -0.191 40.559 40.800 -0.084 0.000 0.967 76 D HN 0.082 nan 8.370 nan 0.000 0.464 77 L N 0.375 121.587 121.223 -0.017 0.000 1.989 77 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 77 L C 2.160 179.003 176.870 -0.044 0.000 1.071 77 L CA 1.671 56.510 54.840 -0.002 0.000 0.749 77 L CB -1.040 40.942 42.059 -0.130 0.000 0.890 77 L HN 0.004 nan 8.230 nan 0.000 0.431 78 Y N 0.230 120.512 120.300 -0.030 0.000 2.256 78 Y HA -0.270 4.280 4.550 -0.001 0.000 0.288 78 Y C 2.701 178.562 175.900 -0.065 0.000 1.155 78 Y CA 1.835 59.907 58.100 -0.048 0.000 1.203 78 Y CB -0.455 37.962 38.460 -0.072 0.000 0.980 78 Y HN 0.441 nan 8.280 nan 0.000 0.530 79 E N -0.680 119.524 120.200 0.007 0.000 2.015 79 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 79 E C 1.911 178.477 176.600 -0.056 0.000 0.991 79 E CA 1.501 57.838 56.400 -0.106 0.000 0.802 79 E CB -0.432 29.095 29.700 -0.290 0.000 0.759 79 E HN 0.581 nan 8.360 nan 0.000 0.447 80 Y N 0.180 120.503 120.300 0.039 0.000 2.097 80 Y HA -0.236 4.313 4.550 -0.001 0.000 0.282 80 Y C 2.467 178.389 175.900 0.035 0.000 1.152 80 Y CA 0.648 58.766 58.100 0.030 0.000 1.136 80 Y CB -0.293 38.174 38.460 0.011 0.000 0.975 80 Y HN 0.176 nan 8.280 nan 0.000 0.498 81 L N -0.667 120.668 121.223 0.188 0.000 2.042 81 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 81 L C 1.632 178.576 176.870 0.123 0.000 1.076 81 L CA 1.821 56.729 54.840 0.113 0.000 0.749 81 L CB -0.478 41.604 42.059 0.038 0.000 0.893 81 L HN 0.360 nan 8.230 nan 0.000 0.432 82 C N -1.381 118.001 119.300 0.135 0.000 3.392 82 C HA 0.384 4.843 4.460 -0.000 0.000 0.301 82 C C 1.077 176.192 174.990 0.209 0.000 1.354 82 C CA -0.175 58.940 59.018 0.161 0.000 1.732 82 C CB -1.170 26.614 27.740 0.074 0.000 2.269 82 C HN 0.723 nan 8.230 nan 0.000 0.673 83 N N 0.218 119.007 118.700 0.148 0.000 2.754 83 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 83 N C -0.856 174.732 175.510 0.131 0.000 1.093 83 N CA 0.970 54.099 53.050 0.132 0.000 0.699 83 N CB -0.835 37.737 38.487 0.142 0.000 1.016 83 N HN 0.463 nan 8.380 nan 0.000 0.552 84 V N -0.224 119.740 119.914 0.083 0.000 2.752 84 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 84 V C -0.839 175.220 176.094 -0.057 0.000 1.133 84 V CA -0.826 61.498 62.300 0.040 0.000 0.919 84 V CB 1.809 33.692 31.823 0.100 0.000 1.026 84 V HN 0.241 nan 8.190 nan 0.000 0.429 85 R N 4.767 125.180 120.500 -0.145 0.000 2.494 85 R HA 0.737 5.077 4.340 -0.000 0.000 0.305 85 R C -1.518 174.596 176.300 -0.310 0.000 0.959 85 R CA -0.550 55.410 56.100 -0.233 0.000 0.864 85 R CB 2.123 32.244 30.300 -0.299 0.000 1.159 85 R HN 0.605 nan 8.270 nan 0.000 0.446 86 V N 6.590 126.384 119.914 -0.200 0.000 2.338 86 V HA 0.064 4.184 4.120 -0.000 0.000 0.255 86 V C 1.175 177.229 176.094 -0.067 0.000 1.082 86 V CA -0.303 61.935 62.300 -0.103 0.000 0.951 86 V CB 0.542 32.339 31.823 -0.043 0.000 1.102 86 V HN 0.869 nan 8.190 nan 0.000 0.489 87 H N 3.099 122.198 119.070 0.047 0.000 2.319 87 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 87 H C 1.110 176.454 175.328 0.027 0.000 1.097 87 H CA 1.528 57.599 56.048 0.038 0.000 1.285 87 H CB 0.427 30.220 29.762 0.053 0.000 1.368 87 H HN 0.500 nan 8.280 nan 0.000 0.495 88 K N 0.169 120.671 120.400 0.170 0.000 2.551 88 K HA 0.269 4.589 4.320 -0.000 0.000 0.269 88 K C -1.099 175.477 176.600 -0.040 0.000 0.949 88 K CA -0.528 55.749 56.287 -0.017 0.000 0.849 88 K CB 1.879 34.276 32.500 -0.172 0.000 1.411 88 K HN 0.095 nan 8.250 nan 0.000 0.432 89 S N 1.344 116.944 115.700 -0.168 0.000 2.525 89 S HA 0.597 5.066 4.470 -0.000 0.000 0.290 89 S C -0.850 173.467 174.600 -0.471 0.000 1.152 89 S CA -0.537 57.590 58.200 -0.123 0.000 1.072 89 S CB 0.556 63.810 63.200 0.090 0.000 1.027 89 S HN 0.471 nan 8.310 nan 0.000 0.500 95 G N 0.746 109.661 108.800 0.191 0.000 2.277 95 G HA2 0.474 4.434 3.960 -0.000 0.000 0.272 95 G HA3 0.474 4.434 3.960 -0.000 0.000 0.272 95 G C -0.455 174.556 174.900 0.185 0.000 1.692 95 G CA -0.333 44.876 45.100 0.180 0.000 0.926 95 G HN 1.584 nan 8.290 nan 0.000 0.720 96 L N 1.027 122.285 121.223 0.058 0.000 2.698 96 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 96 L C 0.208 176.917 176.870 -0.269 0.000 1.154 96 L CA 0.069 54.870 54.840 -0.066 0.000 0.964 96 L CB -1.031 41.090 42.059 0.102 0.000 1.272 96 L HN 0.666 nan 8.230 nan 0.000 0.483 97 W N 2.923 123.979 121.300 -0.408 0.000 2.627 97 W HA 0.825 5.485 4.660 -0.000 0.000 0.339 97 W C -0.599 175.617 176.519 -0.506 0.000 1.058 97 W CA -0.330 56.847 57.345 -0.279 0.000 1.223 97 W CB 1.923 31.313 29.460 -0.117 0.000 1.389 97 W HN 0.508 nan 8.180 nan 0.000 0.541 98 F N 1.620 121.858 119.950 0.480 0.000 2.569 98 F HA 0.271 4.797 4.527 -0.001 0.000 0.312 98 F C -0.154 175.853 175.800 0.346 0.000 1.109 98 F CA -1.234 56.995 58.000 0.383 0.000 0.919 98 F CB 1.348 40.501 39.000 0.255 0.000 1.211 98 F HN 0.012 nan 8.300 nan 0.000 0.446 99 D N 3.776 124.469 120.400 0.490 0.000 2.312 99 D HA 0.531 5.171 4.640 -0.000 0.000 0.252 99 D C -0.323 176.105 176.300 0.212 0.000 1.150 99 D CA 0.410 54.620 54.000 0.349 0.000 0.870 99 D CB 1.329 42.363 40.800 0.389 0.000 1.153 99 D HN 0.349 nan 8.370 nan 0.000 0.457 100 I N 1.206 121.805 120.570 0.047 0.000 2.607 100 I HA 0.166 4.335 4.170 -0.000 0.000 0.290 100 I C -0.547 175.354 176.117 -0.360 0.000 1.129 100 I CA -0.692 60.480 61.300 -0.213 0.000 1.042 100 I CB 2.033 39.826 38.000 -0.345 0.000 1.242 100 I HN 0.199 nan 8.210 nan 0.000 0.421 101 S N 5.057 120.606 115.700 -0.252 0.000 2.502 101 S HA 0.631 5.100 4.470 -0.000 0.000 0.304 101 S C -0.934 173.613 174.600 -0.087 0.000 1.097 101 S CA -0.800 57.321 58.200 -0.132 0.000 1.045 101 S CB 2.225 65.461 63.200 0.061 0.000 1.019 101 S HN 0.669 nan 8.310 nan 0.000 0.481 102 Q N 1.294 121.097 119.800 0.004 0.000 2.353 102 Q HA 0.672 5.012 4.340 -0.000 0.000 0.268 102 Q C -0.279 175.775 176.000 0.091 0.000 1.045 102 Q CA -0.336 55.528 55.803 0.102 0.000 0.811 102 Q CB 1.635 30.521 28.738 0.247 0.000 1.305 102 Q HN 1.341 nan 8.270 nan 0.000 0.447 103 G N 1.182 110.031 108.800 0.082 0.000 2.347 103 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.477 103 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.477 103 G C -0.898 174.038 174.900 0.061 0.000 1.349 103 G CA -0.525 44.611 45.100 0.061 0.000 1.000 103 G HN 0.580 nan 8.290 nan 0.000 0.605 114 S N 1.569 117.303 115.700 0.057 0.000 2.204 114 S HA 0.727 5.196 4.470 -0.000 0.000 0.178 114 S C -0.717 173.917 174.600 0.057 0.000 1.493 114 S CA -0.156 58.078 58.200 0.056 0.000 1.266 114 S CB -0.710 62.515 63.200 0.041 0.000 1.232 114 S HN 0.873 nan 8.310 nan 0.000 0.406 118 Y N -2.228 118.174 120.300 0.171 0.000 2.744 118 Y HA 0.860 5.410 4.550 -0.001 0.000 0.330 118 Y C -0.820 175.183 175.900 0.172 0.000 1.263 118 Y CA -1.283 56.894 58.100 0.128 0.000 1.065 118 Y CB 0.532 39.123 38.460 0.219 0.000 1.306 118 Y HN 0.354 nan 8.280 nan 0.000 0.459 119 K N 1.013 121.667 120.400 0.423 0.000 2.375 119 K HA 0.848 5.167 4.320 -0.000 0.000 0.249 119 K C -2.065 174.801 176.600 0.443 0.000 0.942 119 K CA -0.798 55.758 56.287 0.448 0.000 0.806 119 K CB 1.830 34.592 32.500 0.437 0.000 1.227 119 K HN 0.820 nan 8.250 nan 0.000 0.430 120 L N 1.829 123.269 121.223 0.362 0.000 2.349 120 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 120 L C 0.550 177.121 176.870 -0.498 0.000 0.996 120 L CA -1.180 53.627 54.840 -0.055 0.000 0.825 120 L CB 2.415 44.495 42.059 0.035 0.000 1.243 120 L HN 0.909 nan 8.230 nan 0.000 0.412 121 G N 2.089 110.064 108.800 -1.374 0.000 2.416 121 G HA2 0.669 4.629 3.960 -0.000 0.000 0.329 121 G HA3 0.669 4.629 3.960 -0.000 0.000 0.329 121 G C -1.292 172.866 174.900 -1.236 0.000 1.173 121 G CA -0.302 43.600 45.100 -1.996 0.000 0.929 121 G HN 0.306 nan 8.290 nan 0.000 0.475 122 F N 2.290 121.918 119.950 -0.537 0.000 2.347 122 F HA 0.444 4.971 4.527 0.001 0.000 0.366 122 F C 0.691 176.371 175.800 -0.199 0.000 1.107 122 F CA -0.718 57.117 58.000 -0.274 0.000 1.058 122 F CB 1.723 40.651 39.000 -0.119 0.000 1.236 122 F HN 0.435 nan 8.300 nan 0.000 0.456 132 V N 2.089 121.750 119.914 -0.422 0.000 2.539 132 V HA 0.736 4.856 4.120 -0.000 0.000 0.292 132 V C 0.228 175.811 176.094 -0.852 0.000 1.045 132 V CA -0.599 61.237 62.300 -0.774 0.000 0.945 132 V CB 1.347 32.596 31.823 -0.957 0.000 0.993 132 V HN 0.783 nan 8.190 nan 0.000 0.464 133 I N 3.935 124.025 120.570 -0.800 0.000 2.418 133 I HA 0.333 4.502 4.170 -0.000 0.000 0.287 133 I C -1.258 174.609 176.117 -0.415 0.000 1.008 133 I CA -0.658 60.318 61.300 -0.539 0.000 1.104 133 I CB 1.565 39.345 38.000 -0.366 0.000 1.264 133 I HN 0.670 nan 8.210 nan 0.000 0.438 134 Y N 7.128 127.208 120.300 -0.367 0.000 2.341 134 Y HA 0.685 5.234 4.550 -0.001 0.000 0.340 134 Y C -0.358 175.568 175.900 0.043 0.000 0.997 134 Y CA -0.849 57.155 58.100 -0.160 0.000 1.149 134 Y CB 1.247 39.604 38.460 -0.172 0.000 1.171 134 Y HN 0.569 nan 8.280 nan 0.000 0.494 135 A N 9.135 131.695 122.820 -0.434 0.000 2.293 135 A HA 0.591 4.910 4.320 -0.000 0.000 0.312 135 A C -2.859 174.453 177.584 -0.454 0.000 1.309 135 A CA -1.990 49.865 52.037 -0.302 0.000 0.839 135 A CB 0.138 19.190 19.000 0.088 0.000 1.155 135 A HN 0.625 nan 8.150 nan 0.000 0.501 136 P HA 0.195 nan 4.420 nan 0.000 0.268 136 P C -0.407 176.892 177.300 -0.001 0.000 1.208 136 P CA 0.092 63.079 63.100 -0.188 0.000 0.777 136 P CB 0.784 32.476 31.700 -0.013 0.000 0.875 137 V N 3.476 123.444 119.914 0.090 0.000 2.465 137 V HA 0.139 4.259 4.120 -0.000 0.000 0.263 137 V C 0.861 177.017 176.094 0.103 0.000 0.981 137 V CA -0.045 62.304 62.300 0.082 0.000 0.838 137 V CB 0.395 32.265 31.823 0.079 0.000 1.068 137 V HN 0.463 nan 8.190 nan 0.000 0.458 138 L N 2.252 123.542 121.223 0.111 0.000 2.592 138 L HA 0.166 4.506 4.340 -0.000 0.000 0.227 138 L C 2.243 179.162 176.870 0.082 0.000 1.127 138 L CA 0.272 55.188 54.840 0.126 0.000 0.884 138 L CB -0.333 41.822 42.059 0.160 0.000 1.065 138 L HN 0.580 nan 8.230 nan 0.000 0.457 139 K N 0.955 121.389 120.400 0.057 0.000 2.293 139 K HA -0.230 4.089 4.320 -0.000 0.000 0.204 139 K C 1.629 178.248 176.600 0.032 0.000 1.045 139 K CA 1.681 57.988 56.287 0.033 0.000 0.933 139 K CB 0.106 32.615 32.500 0.015 0.000 0.736 139 K HN 0.441 nan 8.250 nan 0.000 0.463 140 Q N -0.460 119.365 119.800 0.042 0.000 2.185 140 Q HA 0.134 4.474 4.340 -0.000 0.000 0.234 140 Q C -0.589 175.439 176.000 0.046 0.000 0.819 140 Q CA -0.524 55.300 55.803 0.036 0.000 0.961 140 Q CB 0.915 29.670 28.738 0.027 0.000 1.140 140 Q HN 0.097 nan 8.270 nan 0.000 0.492 141 R N 1.298 121.836 120.500 0.063 0.000 2.539 141 R HA 0.194 4.534 4.340 -0.000 0.000 0.275 141 R C 0.373 176.710 176.300 0.061 0.000 1.077 141 R CA -0.066 56.078 56.100 0.072 0.000 1.097 141 R CB 0.214 30.575 30.300 0.101 0.000 1.018 141 R HN 0.072 nan 8.270 nan 0.000 0.483 142 S N 0.086 115.821 115.700 0.058 0.000 2.593 142 S HA 0.035 4.505 4.470 -0.000 0.000 0.269 142 S C 0.973 175.610 174.600 0.062 0.000 1.334 142 S CA -0.457 57.773 58.200 0.049 0.000 1.015 142 S CB 0.723 63.947 63.200 0.040 0.000 0.912 142 S HN 0.529 nan 8.310 nan 0.000 0.541 143 T N 1.397 115.983 114.554 0.053 0.000 2.849 143 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 143 T C 1.343 176.105 174.700 0.103 0.000 1.066 143 T CA 1.885 64.027 62.100 0.071 0.000 1.130 143 T CB -0.432 68.466 68.868 0.050 0.000 0.864 143 T HN 0.718 nan 8.240 nan 0.000 0.481 144 E N 1.141 121.382 120.200 0.067 0.000 2.072 144 E HA -0.043 4.306 4.350 -0.000 0.000 0.190 144 E C 2.332 179.003 176.600 0.119 0.000 0.982 144 E CA 0.882 57.322 56.400 0.068 0.000 0.803 144 E CB -0.123 29.591 29.700 0.024 0.000 0.755 144 E HN 0.575 nan 8.360 nan 0.000 0.453 145 E N 0.008 120.268 120.200 0.100 0.000 2.051 145 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 145 E C 1.796 178.479 176.600 0.138 0.000 0.991 145 E CA 0.637 57.103 56.400 0.111 0.000 0.799 145 E CB -0.097 29.660 29.700 0.095 0.000 0.748 145 E HN 0.071 nan 8.360 nan 0.000 0.449 146 L N 0.009 121.308 121.223 0.128 0.000 2.189 146 L HA -0.221 4.118 4.340 -0.000 0.000 0.214 146 L C 1.955 178.854 176.870 0.049 0.000 1.097 146 L CA 1.653 56.552 54.840 0.099 0.000 0.764 146 L CB -0.616 41.478 42.059 0.057 0.000 0.900 146 L HN 0.214 nan 8.230 nan 0.000 0.436 147 Y N -1.258 119.040 120.300 -0.004 0.000 2.301 147 Y HA -0.121 4.429 4.550 -0.000 0.000 0.295 147 Y C 2.629 178.534 175.900 0.008 0.000 1.119 147 Y CA 1.310 59.397 58.100 -0.021 0.000 1.162 147 Y CB 0.127 38.577 38.460 -0.017 0.000 1.046 147 Y HN 0.080 nan 8.280 nan 0.000 0.538 148 S N 0.585 116.414 115.700 0.215 0.000 2.359 148 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 148 S C 1.992 176.659 174.600 0.111 0.000 1.035 148 S CA 1.719 60.007 58.200 0.147 0.000 1.018 148 S CB -0.621 62.649 63.200 0.118 0.000 0.876 148 S HN 0.372 nan 8.310 nan 0.000 0.448 149 L N 1.181 122.489 121.223 0.142 0.000 2.027 149 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 149 L C 3.311 180.338 176.870 0.262 0.000 1.074 149 L CA 1.639 56.603 54.840 0.207 0.000 0.745 149 L CB -1.233 41.013 42.059 0.312 0.000 0.898 149 L HN 0.450 nan 8.230 nan 0.000 0.433 150 Q N -0.685 119.204 119.800 0.148 0.000 2.443 150 Q HA -0.209 4.131 4.340 -0.000 0.000 0.213 150 Q C 2.263 178.217 176.000 -0.076 0.000 0.982 150 Q CA 1.905 57.658 55.803 -0.082 0.000 0.894 150 Q CB -0.924 27.505 28.738 -0.515 0.000 0.947 150 Q HN 0.471 nan 8.270 nan 0.000 0.480 151 S N 0.200 115.874 115.700 -0.042 0.000 2.388 151 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 151 S C 1.709 176.307 174.600 -0.004 0.000 1.034 151 S CA 1.246 59.425 58.200 -0.035 0.000 0.963 151 S CB 0.006 63.216 63.200 0.016 0.000 0.827 151 S HN 0.865 nan 8.310 nan 0.000 0.481 152 K N 0.255 120.666 120.400 0.019 0.000 2.414 152 K HA 0.369 4.689 4.320 -0.000 0.000 0.204 152 K C -0.351 176.235 176.600 -0.024 0.000 1.026 152 K CA -0.125 56.160 56.287 -0.002 0.000 1.108 152 K CB 0.275 32.775 32.500 0.000 0.000 0.855 152 K HN 0.250 nan 8.250 nan 0.000 0.517 153 L N 2.409 123.635 121.223 0.006 0.000 2.365 153 L HA 0.469 4.808 4.340 -0.000 0.000 0.273 153 L C -2.452 174.363 176.870 -0.092 0.000 1.000 153 L CA -2.559 52.245 54.840 -0.061 0.000 0.819 153 L CB 1.746 43.767 42.059 -0.064 0.000 1.284 153 L HN -0.111 nan 8.230 nan 0.000 0.418 154 P HA 0.023 nan 4.420 nan 0.000 0.265 154 P C 0.340 177.382 177.300 -0.430 0.000 1.187 154 P CA -0.010 62.816 63.100 -0.456 0.000 0.766 154 P CB 0.677 31.812 31.700 -0.941 0.000 0.820 155 E N 1.649 121.727 120.200 -0.205 0.000 2.049 155 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 155 E C 0.645 177.286 176.600 0.068 0.000 1.007 155 E CA 1.377 57.799 56.400 0.037 0.000 0.809 155 E CB -0.511 29.229 29.700 0.067 0.000 0.749 155 E HN 0.625 nan 8.360 nan 0.000 0.450 159 E N 1.098 121.502 120.200 0.340 0.000 2.318 159 E HA 0.464 4.814 4.350 -0.000 0.000 0.265 159 E C -0.317 176.436 176.600 0.255 0.000 1.069 159 E CA -0.398 56.155 56.400 0.254 0.000 0.893 159 E CB 0.931 30.771 29.700 0.234 0.000 1.076 159 E HN -0.134 nan 8.360 nan 0.000 0.414 160 T N 2.663 117.312 114.554 0.158 0.000 2.780 160 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 160 T C -0.384 174.404 174.700 0.146 0.000 0.949 160 T CA -0.507 61.662 62.100 0.116 0.000 1.074 160 T CB -0.079 68.818 68.868 0.049 0.000 0.910 160 T HN 0.297 nan 8.240 nan 0.000 0.501 161 L N 0.735 122.072 121.223 0.190 0.000 2.322 161 L HA 0.973 5.313 4.340 -0.000 0.000 0.252 161 L C -0.369 176.512 176.870 0.018 0.000 1.055 161 L CA -0.921 53.998 54.840 0.132 0.000 0.849 161 L CB 1.527 43.698 42.059 0.186 0.000 1.446 161 L HN 0.373 nan 8.230 nan 0.000 0.416 162 S N -0.223 115.462 115.700 -0.025 0.000 2.599 162 S HA 0.970 5.440 4.470 -0.000 0.000 0.294 162 S C -1.342 173.208 174.600 -0.084 0.000 1.094 162 S CA -0.353 57.724 58.200 -0.206 0.000 0.931 162 S CB 1.540 64.646 63.200 -0.156 0.000 1.093 162 S HN 0.809 nan 8.310 nan 0.000 0.488 163 F N -0.703 119.145 119.950 -0.172 0.000 2.799 163 F HA 0.607 5.134 4.527 -0.001 0.000 0.316 163 F C -3.251 172.473 175.800 -0.128 0.000 1.155 163 F CA -2.006 55.899 58.000 -0.158 0.000 0.916 163 F CB 0.195 39.064 39.000 -0.218 0.000 1.294 163 F HN 0.287 nan 8.300 nan 0.000 0.447 164 P HA 0.070 nan 4.420 nan 0.000 0.271 164 P C 0.781 178.186 177.300 0.174 0.000 1.218 164 P CA -0.229 62.926 63.100 0.092 0.000 0.780 164 P CB 1.366 33.113 31.700 0.079 0.000 0.901 165 L N 3.463 124.750 121.223 0.106 0.000 2.089 165 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 165 L C 2.605 179.565 176.870 0.150 0.000 1.079 165 L CA 2.402 57.334 54.840 0.154 0.000 0.758 165 L CB -1.700 40.432 42.059 0.122 0.000 0.891 165 L HN 0.511 nan 8.230 nan 0.000 0.433 166 S N -1.428 114.336 115.700 0.107 0.000 2.420 166 S HA -0.167 4.303 4.470 -0.000 0.000 0.237 166 S C 1.668 176.311 174.600 0.072 0.000 1.023 166 S CA 1.611 59.855 58.200 0.073 0.000 0.991 166 S CB -0.394 62.836 63.200 0.049 0.000 0.792 166 S HN 0.713 nan 8.310 nan 0.000 0.488 167 S N -0.301 115.458 115.700 0.099 0.000 2.749 167 S HA 0.329 4.798 4.470 -0.000 0.000 0.246 167 S C 0.997 175.604 174.600 0.011 0.000 1.023 167 S CA -0.212 57.998 58.200 0.017 0.000 1.012 167 S CB 0.325 63.479 63.200 -0.077 0.000 0.942 167 S HN 0.347 nan 8.310 nan 0.000 0.531 168 L N 2.742 124.077 121.223 0.187 0.000 2.093 168 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 168 L C 2.117 179.131 176.870 0.239 0.000 1.085 168 L CA 1.901 56.921 54.840 0.299 0.000 0.755 168 L CB -0.990 41.268 42.059 0.332 0.000 0.904 168 L HN 0.570 nan 8.230 nan 0.000 0.435 169 N N -0.827 117.974 118.700 0.168 0.000 2.106 169 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 169 N C 1.814 177.425 175.510 0.169 0.000 1.029 169 N CA 1.608 54.767 53.050 0.181 0.000 0.848 169 N CB 0.100 38.658 38.487 0.120 0.000 1.007 169 N HN 0.592 nan 8.380 nan 0.000 0.423 170 Q N 0.369 120.218 119.800 0.082 0.000 2.308 170 Q HA -0.183 4.156 4.340 -0.000 0.000 0.209 170 Q C 1.681 177.681 176.000 0.000 0.000 0.985 170 Q CA 1.475 57.291 55.803 0.021 0.000 0.881 170 Q CB -1.103 27.621 28.738 -0.022 0.000 0.917 170 Q HN 0.598 nan 8.270 nan 0.000 0.443 171 F N -0.725 119.132 119.950 -0.156 0.000 2.118 171 F HA 0.012 4.538 4.527 -0.001 0.000 0.293 171 F C 2.241 177.973 175.800 -0.113 0.000 1.102 171 F CA 1.180 59.036 58.000 -0.239 0.000 1.247 171 F CB -0.432 38.314 39.000 -0.424 0.000 1.017 171 F HN 0.389 nan 8.300 nan 0.000 0.475 172 Y N 1.571 121.835 120.300 -0.060 0.000 2.207 172 Y HA -0.289 4.261 4.550 0.000 0.000 0.287 172 Y C 2.135 177.959 175.900 -0.127 0.000 1.156 172 Y CA 2.184 60.231 58.100 -0.089 0.000 1.182 172 Y CB -0.970 37.523 38.460 0.056 0.000 0.979 172 Y HN 0.070 nan 8.280 nan 0.000 0.521 173 N N 0.705 119.234 118.700 -0.285 0.000 2.120 173 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 173 N C 2.154 177.458 175.510 -0.344 0.000 1.024 173 N CA 2.326 55.164 53.050 -0.353 0.000 0.852 173 N CB -0.697 37.724 38.487 -0.110 0.000 1.003 173 N HN 0.588 nan 8.380 nan 0.000 0.424 174 K N 1.778 121.995 120.400 -0.305 0.000 2.032 174 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 174 K C 2.177 178.567 176.600 -0.349 0.000 1.048 174 K CA 1.469 57.583 56.287 -0.289 0.000 0.927 174 K CB -1.212 31.121 32.500 -0.278 0.000 0.712 174 K HN 0.226 nan 8.250 nan 0.000 0.441 175 I N 0.624 120.907 120.570 -0.479 0.000 2.142 175 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 175 I C 3.057 178.991 176.117 -0.305 0.000 1.078 175 I CA 1.295 62.354 61.300 -0.401 0.000 1.343 175 I CB -0.519 37.242 38.000 -0.398 0.000 1.046 175 I HN 0.416 nan 8.210 nan 0.000 0.405 176 A N 1.109 123.670 122.820 -0.431 0.000 1.883 176 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 176 A C 2.496 179.944 177.584 -0.226 0.000 1.186 176 A CA 2.740 54.555 52.037 -0.370 0.000 0.624 176 A CB -0.964 17.649 19.000 -0.645 0.000 0.822 176 A HN 0.432 nan 8.150 nan 0.000 0.444 177 K N -0.580 119.683 120.400 -0.228 0.000 2.487 177 K HA 0.272 4.591 4.320 -0.000 0.000 0.192 177 K C 1.869 178.397 176.600 -0.119 0.000 1.027 177 K CA 1.343 57.542 56.287 -0.146 0.000 1.054 177 K CB -0.598 31.823 32.500 -0.132 0.000 0.824 177 K HN 0.463 nan 8.250 nan 0.000 0.510 178 S N 0.367 115.983 115.700 -0.140 0.000 2.460 178 S HA 0.165 4.634 4.470 -0.000 0.000 0.226 178 S C 1.750 176.306 174.600 -0.075 0.000 1.057 178 S CA 0.317 58.450 58.200 -0.112 0.000 0.948 178 S CB -0.022 63.088 63.200 -0.149 0.000 0.822 178 S HN 0.474 nan 8.310 nan 0.000 0.512 179 L N 1.444 122.623 121.223 -0.074 0.000 2.549 179 L HA 0.038 4.378 4.340 -0.000 0.000 0.229 179 L C 0.120 176.976 176.870 -0.023 0.000 1.158 179 L CA 0.009 54.829 54.840 -0.033 0.000 0.842 179 L CB -1.026 41.020 42.059 -0.022 0.000 0.952 179 L HN 0.286 nan 8.230 nan 0.000 0.452 180 N N 0.000 118.678 118.700 -0.037 0.000 1.763 180 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 180 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 180 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667