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 3cdg_1_E DATA FIRST_RESID 57 DATA SEQUENCE DcCScQEKWV GYRcNcYFIS SEQKTWNESR HLcASQKSSL LQLQNTDELD DATA SEQUENCE FMSSSQQFYW IGLSYSEEHT AWLWENGSAL SQYLFPSFET FNTKNcIAYN DATA SEQUENCE PNGNALDESc EDKNRYIcKQ QLI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 57 D C 0.000 176.280 176.300 -0.033 0.000 2.045 57 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 57 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 58 c N 0.183 118.760 118.600 -0.038 0.000 4.617 58 c HA -0.169 4.400 4.570 -0.001 0.000 0.260 58 c C 0.755 174.827 174.090 -0.029 0.000 1.288 58 c CA 0.455 56.763 56.329 -0.036 0.000 1.668 58 c CB -2.359 40.132 42.510 -0.032 0.000 1.518 58 c HN 0.527 nan 8.230 nan 0.000 0.708 59 C N 0.167 119.448 119.300 -0.031 0.000 3.463 59 C HA 0.386 4.845 4.460 -0.001 0.000 0.283 59 C C 1.697 176.668 174.990 -0.031 0.000 2.452 59 C CA 0.549 59.554 59.018 -0.023 0.000 1.624 59 C CB -0.760 26.969 27.740 -0.018 0.000 3.368 59 C HN 0.775 nan 8.230 nan 0.000 0.407 60 S N -0.440 115.232 115.700 -0.047 0.000 2.288 60 S HA 0.011 4.480 4.470 -0.001 0.000 0.191 60 S C 1.077 175.634 174.600 -0.072 0.000 1.028 60 S CA 1.296 59.455 58.200 -0.069 0.000 1.030 60 S CB -0.177 62.966 63.200 -0.095 0.000 0.932 60 S HN 0.732 nan 8.310 nan 0.000 0.463 61 c N 3.048 121.589 118.600 -0.098 0.000 3.896 61 c HA -0.098 4.471 4.570 -0.001 0.000 0.300 61 c C 0.862 174.891 174.090 -0.102 0.000 1.322 61 c CA 0.366 56.654 56.329 -0.068 0.000 2.130 61 c CB -2.807 39.734 42.510 0.052 0.000 1.363 61 c HN 0.837 nan 8.230 nan 0.000 0.642 62 Q N 0.415 120.042 119.800 -0.288 0.000 1.897 62 Q HA -0.253 4.086 4.340 -0.001 0.000 0.464 62 Q C 0.327 176.279 176.000 -0.080 0.000 0.855 62 Q CA 2.130 57.748 55.803 -0.308 0.000 0.732 62 Q CB -0.358 27.932 28.738 -0.746 0.000 4.204 62 Q HN 1.010 nan 8.270 nan 0.000 0.804 63 E N -0.312 119.886 120.200 -0.003 0.000 2.293 63 E HA 0.571 4.920 4.350 -0.001 0.000 0.270 63 E C -0.721 176.018 176.600 0.232 0.000 0.879 63 E CA -0.710 55.750 56.400 0.100 0.000 0.756 63 E CB 2.131 31.860 29.700 0.048 0.000 1.208 63 E HN 0.561 nan 8.360 nan 0.000 0.428 64 K N -0.003 120.526 120.400 0.215 0.000 3.547 64 K HA -0.149 4.170 4.320 -0.001 0.000 0.309 64 K C -1.148 175.644 176.600 0.319 0.000 1.324 64 K CA 1.279 57.705 56.287 0.232 0.000 0.988 64 K CB -0.835 31.788 32.500 0.205 0.000 1.261 64 K HN 0.580 nan 8.250 nan 0.000 0.444 65 W N 0.553 121.893 121.300 0.067 0.000 2.512 65 W HA 0.516 5.175 4.660 -0.001 0.000 0.335 65 W C 0.058 176.624 176.519 0.079 0.000 1.088 65 W CA -0.706 56.705 57.345 0.111 0.000 1.236 65 W CB 1.148 30.633 29.460 0.041 0.000 1.307 65 W HN -0.088 nan 8.180 nan 0.000 0.567 66 V N 3.151 123.230 119.914 0.275 0.000 2.459 66 V HA 0.921 5.040 4.120 -0.001 0.000 0.295 66 V C -0.080 176.110 176.094 0.161 0.000 1.029 66 V CA -0.599 61.779 62.300 0.131 0.000 0.874 66 V CB 0.990 32.803 31.823 -0.017 0.000 0.985 66 V HN 0.610 nan 8.190 nan 0.000 0.438 67 G N 4.886 113.746 108.800 0.099 0.000 2.367 67 G HA2 0.624 4.584 3.960 -0.001 0.000 0.314 67 G HA3 0.624 4.584 3.960 -0.001 0.000 0.314 67 G C -1.680 173.315 174.900 0.159 0.000 1.130 67 G CA -0.484 44.688 45.100 0.119 0.000 0.864 67 G HN 1.228 nan 8.290 nan 0.000 0.486 68 Y N 1.385 121.728 120.300 0.073 0.000 2.521 68 Y HA 0.365 4.914 4.550 -0.001 0.000 0.328 68 Y C 0.597 176.599 175.900 0.171 0.000 1.151 68 Y CA -1.212 56.943 58.100 0.090 0.000 1.054 68 Y CB 1.322 39.810 38.460 0.047 0.000 1.338 68 Y HN 0.691 nan 8.280 nan 0.000 0.453 69 R N 3.236 123.442 120.500 -0.490 0.000 3.484 69 R HA -0.293 4.047 4.340 -0.001 0.000 0.260 69 R C 0.655 176.880 176.300 -0.125 0.000 1.053 69 R CA 1.180 57.065 56.100 -0.358 0.000 0.703 69 R CB -2.297 27.758 30.300 -0.410 0.000 1.089 69 R HN 1.249 nan 8.270 nan 0.000 0.459 70 c N -1.392 117.163 118.600 -0.076 0.000 4.392 70 c HA -0.198 4.371 4.570 -0.001 0.000 0.280 70 c C 0.222 174.275 174.090 -0.061 0.000 1.381 70 c CA 0.942 57.240 56.329 -0.053 0.000 1.871 70 c CB -1.449 41.028 42.510 -0.056 0.000 1.323 70 c HN 0.704 nan 8.230 nan 0.000 0.772 71 N N -0.363 118.293 118.700 -0.072 0.000 2.404 71 N HA 0.622 5.361 4.740 -0.001 0.000 0.297 71 N C -0.624 174.734 175.510 -0.253 0.000 1.163 71 N CA -0.029 52.898 53.050 -0.205 0.000 0.864 71 N CB 1.400 39.678 38.487 -0.349 0.000 1.247 71 N HN 0.413 nan 8.380 nan 0.000 0.510 72 c N 2.351 120.806 118.600 -0.242 0.000 2.264 72 c HA 0.461 5.030 4.570 -0.001 0.000 0.322 72 c C -0.242 173.907 174.090 0.100 0.000 1.210 72 c CA -0.872 55.465 56.329 0.012 0.000 1.539 72 c CB -1.993 40.589 42.510 0.121 0.000 2.167 72 c HN 0.530 nan 8.230 nan 0.000 0.463 73 Y N 0.838 121.326 120.300 0.314 0.000 2.432 73 Y HA 0.548 5.097 4.550 -0.001 0.000 0.322 73 Y C -0.004 175.899 175.900 0.005 0.000 1.246 73 Y CA -0.919 57.295 58.100 0.191 0.000 1.268 73 Y CB 0.895 39.469 38.460 0.191 0.000 1.276 73 Y HN 0.660 nan 8.280 nan 0.000 0.499 74 F N 3.561 123.320 119.950 -0.317 0.000 2.959 74 F HA 0.434 4.960 4.527 -0.001 0.000 0.379 74 F C -1.419 174.083 175.800 -0.496 0.000 1.215 74 F CA -1.081 56.465 58.000 -0.756 0.000 1.190 74 F CB 0.320 38.254 39.000 -1.777 0.000 1.574 74 F HN 0.221 nan 8.300 nan 0.000 0.575 75 I N 4.084 124.254 120.570 -0.666 0.000 2.505 75 I HA 0.106 4.276 4.170 -0.001 0.000 0.287 75 I C 0.770 176.251 176.117 -1.059 0.000 1.104 75 I CA 0.261 61.073 61.300 -0.814 0.000 1.387 75 I CB 0.184 37.863 38.000 -0.534 0.000 1.404 75 I HN 0.595 nan 8.210 nan 0.000 0.528 76 S N 4.291 119.283 115.700 -1.180 0.000 2.669 76 S HA 0.422 4.892 4.470 -0.001 0.000 0.270 76 S C 0.715 175.080 174.600 -0.391 0.000 1.225 76 S CA -0.423 57.150 58.200 -1.046 0.000 0.991 76 S CB 2.075 64.413 63.200 -1.437 0.000 0.987 76 S HN 0.587 nan 8.310 nan 0.000 0.552 77 S N -0.044 115.521 115.700 -0.226 0.000 2.670 77 S HA 0.246 4.715 4.470 -0.001 0.000 0.241 77 S C -0.330 174.260 174.600 -0.017 0.000 1.077 77 S CA -0.185 57.972 58.200 -0.072 0.000 0.899 77 S CB -0.298 62.880 63.200 -0.037 0.000 0.835 77 S HN 0.829 nan 8.310 nan 0.000 0.481 78 E N 2.293 122.501 120.200 0.013 0.000 2.534 78 E HA 0.034 4.383 4.350 -0.001 0.000 0.264 78 E C -0.182 176.533 176.600 0.191 0.000 0.981 78 E CA 0.818 57.292 56.400 0.122 0.000 0.948 78 E CB 0.178 30.004 29.700 0.211 0.000 0.934 78 E HN 0.298 nan 8.360 nan 0.000 0.459 79 Q N 2.148 122.065 119.800 0.194 0.000 2.325 79 Q HA 0.364 4.704 4.340 -0.001 0.000 0.270 79 Q C -0.586 175.556 176.000 0.237 0.000 1.020 79 Q CA -0.791 55.139 55.803 0.213 0.000 0.785 79 Q CB 1.422 30.225 28.738 0.108 0.000 1.259 79 Q HN 0.256 nan 8.270 nan 0.000 0.452 80 K N 0.749 121.336 120.400 0.311 0.000 2.439 80 K HA 0.450 4.769 4.320 -0.001 0.000 0.260 80 K C -0.006 176.819 176.600 0.374 0.000 1.032 80 K CA -0.715 55.718 56.287 0.244 0.000 0.882 80 K CB 1.517 34.087 32.500 0.117 0.000 1.420 80 K HN 0.574 nan 8.250 nan 0.000 0.455 81 T N -1.485 113.236 114.554 0.279 0.000 2.715 81 T HA 0.067 4.417 4.350 -0.001 0.000 0.320 81 T C 0.830 175.597 174.700 0.111 0.000 1.046 81 T CA 0.129 62.433 62.100 0.340 0.000 0.983 81 T CB 0.281 69.264 68.868 0.192 0.000 1.183 81 T HN 0.534 nan 8.240 nan 0.000 0.522 82 W N 1.407 122.444 121.300 -0.440 0.000 2.418 82 W HA -0.032 4.628 4.660 -0.001 0.000 0.319 82 W C 2.456 178.766 176.519 -0.350 0.000 1.183 82 W CA 1.815 58.658 57.345 -0.838 0.000 1.327 82 W CB -0.702 28.130 29.460 -1.046 0.000 1.163 82 W HN 0.904 nan 8.180 nan 0.000 0.479 83 N N 0.654 119.380 118.700 0.044 0.000 2.184 83 N HA -0.261 4.478 4.740 -0.001 0.000 0.190 83 N C 1.280 176.804 175.510 0.024 0.000 1.011 83 N CA 2.310 55.378 53.050 0.029 0.000 0.867 83 N CB -1.186 37.402 38.487 0.168 0.000 0.993 83 N HN 0.425 nan 8.380 nan 0.000 0.433 84 E N 0.123 120.310 120.200 -0.021 0.000 2.028 84 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 84 E C 1.854 178.358 176.600 -0.159 0.000 0.988 84 E CA 1.476 57.855 56.400 -0.035 0.000 0.799 84 E CB -0.044 29.647 29.700 -0.015 0.000 0.755 84 E HN 0.373 nan 8.360 nan 0.000 0.447 85 S N 0.491 116.005 115.700 -0.311 0.000 2.368 85 S HA -0.197 4.272 4.470 -0.001 0.000 0.225 85 S C 1.850 176.203 174.600 -0.411 0.000 1.030 85 S CA 1.137 59.018 58.200 -0.531 0.000 0.999 85 S CB -0.233 62.706 63.200 -0.435 0.000 0.844 85 S HN 0.198 nan 8.310 nan 0.000 0.459 86 R N 0.598 120.787 120.500 -0.519 0.000 2.112 86 R HA -0.178 4.161 4.340 -0.001 0.000 0.242 86 R C 2.246 178.343 176.300 -0.338 0.000 1.137 86 R CA 1.846 57.618 56.100 -0.547 0.000 0.944 86 R CB -0.358 29.457 30.300 -0.809 0.000 0.857 86 R HN 0.511 nan 8.270 nan 0.000 0.435 87 H N 0.136 119.082 119.070 -0.207 0.000 2.357 87 H HA -0.075 4.481 4.556 -0.001 0.000 0.301 87 H C 2.230 177.516 175.328 -0.071 0.000 1.082 87 H CA 1.637 57.618 56.048 -0.111 0.000 1.342 87 H CB -0.061 29.649 29.762 -0.086 0.000 1.389 87 H HN 0.255 nan 8.280 nan 0.000 0.511 88 L N -0.137 121.098 121.223 0.020 0.000 2.042 88 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 88 L C 2.859 179.792 176.870 0.105 0.000 1.076 88 L CA 1.039 55.904 54.840 0.041 0.000 0.749 88 L CB -0.634 41.400 42.059 -0.042 0.000 0.893 88 L HN 0.312 nan 8.230 nan 0.000 0.432 89 c N -0.287 118.357 118.600 0.073 0.000 2.425 89 c HA -0.108 4.461 4.570 -0.001 0.000 0.277 89 c C 3.131 177.289 174.090 0.114 0.000 1.280 89 c CA 0.631 57.056 56.329 0.160 0.000 1.744 89 c CB -0.920 41.661 42.510 0.119 0.000 1.989 89 c HN 0.614 nan 8.230 nan 0.000 0.491 90 A N 1.475 124.317 122.820 0.036 0.000 1.858 90 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 90 A C 2.296 179.908 177.584 0.047 0.000 1.190 90 A CA 2.475 54.524 52.037 0.021 0.000 0.617 90 A CB -1.024 17.961 19.000 -0.025 0.000 0.827 90 A HN 0.691 nan 8.150 nan 0.000 0.443 91 S N -0.051 115.687 115.700 0.064 0.000 2.374 91 S HA -0.242 4.228 4.470 -0.001 0.000 0.227 91 S C 1.606 176.236 174.600 0.049 0.000 1.037 91 S CA 1.454 59.688 58.200 0.057 0.000 1.024 91 S CB -0.644 62.595 63.200 0.065 0.000 0.861 91 S HN 0.609 nan 8.310 nan 0.000 0.456 92 Q N 1.252 121.107 119.800 0.092 0.000 2.541 92 Q HA 0.149 4.489 4.340 -0.001 0.000 0.215 92 Q C -0.191 175.813 176.000 0.006 0.000 0.977 92 Q CA 0.383 56.233 55.803 0.078 0.000 0.934 92 Q CB -0.594 28.311 28.738 0.279 0.000 0.988 92 Q HN 0.688 nan 8.270 nan 0.000 0.521 93 K N 1.005 121.418 120.400 0.022 0.000 3.393 93 K HA -0.156 4.164 4.320 -0.001 0.000 0.272 93 K C -0.546 176.063 176.600 0.016 0.000 1.004 93 K CA 0.620 56.904 56.287 -0.005 0.000 0.764 93 K CB -1.585 30.885 32.500 -0.051 0.000 1.373 93 K HN 0.523 nan 8.250 nan 0.000 0.458 94 S N -2.424 113.329 115.700 0.089 0.000 2.752 94 S HA 0.710 5.179 4.470 -0.001 0.000 0.284 94 S C -0.623 174.050 174.600 0.122 0.000 1.189 94 S CA -0.989 57.293 58.200 0.137 0.000 0.835 94 S CB 2.255 65.646 63.200 0.317 0.000 1.192 94 S HN 0.020 nan 8.310 nan 0.000 0.506 95 S N 0.477 116.254 115.700 0.128 0.000 2.578 95 S HA 0.638 5.107 4.470 -0.001 0.000 0.301 95 S C -0.765 173.913 174.600 0.129 0.000 1.091 95 S CA -0.620 57.636 58.200 0.094 0.000 1.032 95 S CB 1.068 64.312 63.200 0.074 0.000 1.064 95 S HN 0.708 nan 8.310 nan 0.000 0.508 96 L N 3.207 124.479 121.223 0.082 0.000 2.540 96 L HA 0.187 4.527 4.340 -0.001 0.000 0.276 96 L C -0.143 176.843 176.870 0.194 0.000 1.212 96 L CA -0.202 54.708 54.840 0.116 0.000 0.893 96 L CB -0.354 41.695 42.059 -0.017 0.000 1.138 96 L HN 0.636 nan 8.230 nan 0.000 0.491 97 L N 5.505 126.873 121.223 0.241 0.000 2.693 97 L HA -0.074 4.266 4.340 -0.001 0.000 0.292 97 L C -0.096 176.900 176.870 0.210 0.000 1.243 97 L CA 1.184 56.166 54.840 0.236 0.000 0.903 97 L CB -0.168 42.045 42.059 0.258 0.000 1.160 97 L HN 0.704 nan 8.230 nan 0.000 0.496 98 Q N 5.652 125.481 119.800 0.048 0.000 2.327 98 Q HA 0.424 4.763 4.340 -0.001 0.000 0.270 98 Q C -1.142 174.566 176.000 -0.487 0.000 1.022 98 Q CA -0.675 54.962 55.803 -0.276 0.000 0.773 98 Q CB 1.686 30.262 28.738 -0.270 0.000 1.251 98 Q HN 0.633 nan 8.270 nan 0.000 0.457 99 L N 3.123 123.882 121.223 -0.772 0.000 2.331 99 L HA 0.092 4.431 4.340 -0.001 0.000 0.278 99 L C 1.192 177.763 176.870 -0.498 0.000 1.106 99 L CA -0.325 54.240 54.840 -0.458 0.000 0.824 99 L CB 0.801 42.693 42.059 -0.277 0.000 1.142 99 L HN 0.612 nan 8.230 nan 0.000 0.443 100 Q N 3.006 122.657 119.800 -0.248 0.000 1.940 100 Q HA 0.029 4.368 4.340 -0.001 0.000 0.200 100 Q C 0.189 176.124 176.000 -0.108 0.000 0.977 100 Q CA 1.066 56.765 55.803 -0.174 0.000 0.841 100 Q CB -0.223 28.463 28.738 -0.086 0.000 0.901 100 Q HN 0.825 nan 8.270 nan 0.000 0.446 101 N N -1.143 117.528 118.700 -0.048 0.000 2.453 101 N HA 0.285 5.024 4.740 -0.001 0.000 0.290 101 N C 0.258 175.779 175.510 0.019 0.000 1.250 101 N CA -0.095 52.949 53.050 -0.010 0.000 0.815 101 N CB 0.954 39.454 38.487 0.022 0.000 1.381 101 N HN -0.061 nan 8.380 nan 0.000 0.510 102 T N -3.934 110.658 114.554 0.064 0.000 3.098 102 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 102 T C 0.323 175.103 174.700 0.133 0.000 1.145 102 T CA 0.780 62.974 62.100 0.156 0.000 1.092 102 T CB -0.389 68.605 68.868 0.209 0.000 0.908 102 T HN 0.442 nan 8.240 nan 0.000 0.526 103 D N 1.020 121.474 120.400 0.091 0.000 2.328 103 D HA 0.095 4.735 4.640 -0.001 0.000 0.226 103 D C 1.752 178.124 176.300 0.121 0.000 1.066 103 D CA 0.140 54.194 54.000 0.091 0.000 0.861 103 D CB 0.041 40.894 40.800 0.088 0.000 0.912 103 D HN 0.664 nan 8.370 nan 0.000 0.521 104 E N 0.106 120.368 120.200 0.103 0.000 2.046 104 E HA -0.022 4.327 4.350 -0.001 0.000 0.190 104 E C 0.991 177.612 176.600 0.035 0.000 0.982 104 E CA 0.585 57.068 56.400 0.137 0.000 0.800 104 E CB 0.168 29.926 29.700 0.096 0.000 0.756 104 E HN 0.178 nan 8.360 nan 0.000 0.449 105 L N 1.853 122.997 121.223 -0.132 0.000 2.888 105 L HA 0.092 4.431 4.340 -0.001 0.000 0.237 105 L C 0.956 177.477 176.870 -0.581 0.000 1.288 105 L CA -0.289 54.229 54.840 -0.536 0.000 1.110 105 L CB -0.097 41.731 42.059 -0.386 0.000 1.441 105 L HN 0.215 nan 8.230 nan 0.000 0.474 106 D N 1.785 122.002 120.400 -0.304 0.000 2.116 106 D HA -0.288 4.352 4.640 -0.001 0.000 0.193 106 D C 1.935 178.046 176.300 -0.315 0.000 0.998 106 D CA 1.739 55.625 54.000 -0.189 0.000 0.836 106 D CB -0.010 40.812 40.800 0.037 0.000 0.951 106 D HN 0.467 nan 8.370 nan 0.000 0.449 107 F N -0.892 118.819 119.950 -0.399 0.000 2.664 107 F HA 0.122 4.649 4.527 -0.001 0.000 0.297 107 F C 1.790 177.433 175.800 -0.261 0.000 1.164 107 F CA 0.277 58.042 58.000 -0.392 0.000 1.472 107 F CB -0.546 38.064 39.000 -0.649 0.000 1.108 107 F HN 0.001 nan 8.300 nan 0.000 0.596 108 M N 0.739 119.915 119.600 -0.708 0.000 2.504 108 M HA 0.154 4.634 4.480 -0.001 0.000 0.370 108 M C 1.312 177.410 176.300 -0.337 0.000 1.110 108 M CA 0.187 55.180 55.300 -0.512 0.000 0.938 108 M CB 0.089 32.202 32.600 -0.812 0.000 1.460 108 M HN 0.191 nan 8.290 nan 0.000 0.535 109 S N -0.811 114.724 115.700 -0.274 0.000 2.547 109 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 109 S C 1.398 175.902 174.600 -0.160 0.000 0.980 109 S CA 1.027 59.105 58.200 -0.204 0.000 0.941 109 S CB -0.678 62.436 63.200 -0.143 0.000 0.763 109 S HN 0.622 nan 8.310 nan 0.000 0.532 110 S N 0.209 115.825 115.700 -0.140 0.000 2.605 110 S HA 0.274 4.744 4.470 -0.001 0.000 0.217 110 S C 0.586 175.113 174.600 -0.122 0.000 0.958 110 S CA -0.347 57.787 58.200 -0.109 0.000 0.919 110 S CB -0.178 62.975 63.200 -0.077 0.000 0.780 110 S HN 0.363 nan 8.310 nan 0.000 0.507 111 S N 0.679 116.285 115.700 -0.156 0.000 2.632 111 S HA 0.336 4.806 4.470 -0.001 0.000 0.267 111 S C 0.555 175.028 174.600 -0.212 0.000 1.276 111 S CA -0.457 57.650 58.200 -0.155 0.000 0.998 111 S CB 1.036 64.161 63.200 -0.126 0.000 0.953 111 S HN 0.541 nan 8.310 nan 0.000 0.547 112 Q N 0.284 119.951 119.800 -0.221 0.000 2.113 112 Q HA 0.187 4.527 4.340 -0.001 0.000 0.225 112 Q C -0.287 175.505 176.000 -0.347 0.000 0.786 112 Q CA -0.247 55.397 55.803 -0.265 0.000 0.989 112 Q CB 0.726 29.372 28.738 -0.153 0.000 1.174 112 Q HN 0.641 nan 8.270 nan 0.000 0.470 113 Q N -0.164 119.395 119.800 -0.403 0.000 2.318 113 Q HA 0.288 4.627 4.340 -0.001 0.000 0.222 113 Q C -0.664 174.862 176.000 -0.790 0.000 1.003 113 Q CA 0.286 55.776 55.803 -0.522 0.000 0.936 113 Q CB 0.746 29.073 28.738 -0.686 0.000 1.204 113 Q HN 0.031 nan 8.270 nan 0.000 0.524 114 F N 0.675 120.253 119.950 -0.620 0.000 2.449 114 F HA 0.339 4.866 4.527 -0.001 0.000 0.342 114 F C -0.757 174.679 175.800 -0.607 0.000 1.127 114 F CA -0.623 57.070 58.000 -0.512 0.000 0.975 114 F CB 1.000 39.777 39.000 -0.372 0.000 1.146 114 F HN 0.325 nan 8.300 nan 0.000 0.444 115 Y N 1.048 121.339 120.300 -0.016 0.000 2.377 115 Y HA 0.263 4.812 4.550 -0.001 0.000 0.339 115 Y C -0.376 175.639 175.900 0.192 0.000 1.011 115 Y CA -1.375 56.743 58.100 0.029 0.000 1.093 115 Y CB 1.083 39.558 38.460 0.025 0.000 1.201 115 Y HN 0.544 nan 8.280 nan 0.000 0.455 116 W N 5.818 127.349 121.300 0.385 0.000 2.347 116 W HA 0.248 4.908 4.660 -0.001 0.000 0.333 116 W C 0.321 177.084 176.519 0.407 0.000 1.383 116 W CA -0.360 57.222 57.345 0.396 0.000 1.283 116 W CB 0.284 29.984 29.460 0.399 0.000 1.253 116 W HN 0.391 nan 8.180 nan 0.000 0.563 117 I N 0.585 121.602 120.570 0.746 0.000 3.474 117 I HA 0.791 4.961 4.170 -0.001 0.000 0.294 117 I C 0.972 177.502 176.117 0.689 0.000 1.185 117 I CA -1.317 60.353 61.300 0.617 0.000 1.003 117 I CB 1.111 39.458 38.000 0.579 0.000 1.327 117 I HN 0.423 nan 8.210 nan 0.000 0.541 118 G N 2.266 111.457 108.800 0.652 0.000 3.943 118 G HA2 0.467 4.426 3.960 -0.001 0.000 0.275 118 G HA3 0.467 4.426 3.960 -0.001 0.000 0.275 118 G C -0.680 174.630 174.900 0.684 0.000 1.234 118 G CA 0.024 45.517 45.100 0.654 0.000 1.522 118 G HN 0.266 nan 8.290 nan 0.000 0.636 119 L N 1.662 123.190 121.223 0.508 0.000 2.334 119 L HA 0.837 5.176 4.340 -0.001 0.000 0.273 119 L C 0.007 176.956 176.870 0.131 0.000 1.013 119 L CA -0.748 54.176 54.840 0.139 0.000 0.816 119 L CB 1.998 43.974 42.059 -0.138 0.000 1.278 119 L HN 0.257 nan 8.230 nan 0.000 0.431 120 S N 2.170 117.982 115.700 0.185 0.000 2.588 120 S HA 0.451 4.921 4.470 -0.001 0.000 0.269 120 S C -1.400 173.268 174.600 0.114 0.000 1.157 120 S CA -0.750 57.506 58.200 0.094 0.000 0.824 120 S CB 0.867 63.975 63.200 -0.152 0.000 1.126 120 S HN 0.406 nan 8.310 nan 0.000 0.464 121 Y N 1.665 121.716 120.300 -0.414 0.000 2.313 121 Y HA 0.619 5.169 4.550 -0.001 0.000 0.332 121 Y C 0.385 176.064 175.900 -0.368 0.000 1.071 121 Y CA -0.381 57.251 58.100 -0.780 0.000 1.169 121 Y CB 1.456 39.191 38.460 -1.208 0.000 1.192 121 Y HN 0.828 nan 8.280 nan 0.000 0.487 122 S N 6.289 121.443 115.700 -0.909 0.000 2.399 122 S HA 0.090 4.560 4.470 -0.001 0.000 0.301 122 S C 1.117 175.304 174.600 -0.689 0.000 1.093 122 S CA -0.564 57.305 58.200 -0.551 0.000 1.077 122 S CB 0.012 63.072 63.200 -0.232 0.000 0.980 122 S HN 0.870 nan 8.310 nan 0.000 0.494 123 E N 4.497 124.476 120.200 -0.369 0.000 2.086 123 E HA -0.265 4.084 4.350 -0.001 0.000 0.205 123 E C 1.077 177.549 176.600 -0.213 0.000 1.027 123 E CA 1.484 57.757 56.400 -0.213 0.000 0.830 123 E CB -0.521 29.119 29.700 -0.101 0.000 0.751 123 E HN 0.719 nan 8.360 nan 0.000 0.456 124 E N 0.757 120.837 120.200 -0.200 0.000 2.033 124 E HA -0.183 4.167 4.350 -0.001 0.000 0.199 124 E C 1.913 178.283 176.600 -0.383 0.000 1.011 124 E CA 1.772 57.992 56.400 -0.300 0.000 0.815 124 E CB -0.388 29.075 29.700 -0.396 0.000 0.755 124 E HN 0.618 nan 8.360 nan 0.000 0.451 125 H N -1.040 117.914 119.070 -0.193 0.000 2.551 125 H HA 0.165 4.721 4.556 -0.001 0.000 0.271 125 H C -0.065 175.160 175.328 -0.173 0.000 0.984 125 H CA 0.642 56.600 56.048 -0.150 0.000 1.164 125 H CB 0.308 29.995 29.762 -0.126 0.000 1.437 125 H HN 0.002 nan 8.280 nan 0.000 0.550 126 T N 0.000 114.440 114.554 -0.190 0.000 3.882 126 T HA -0.115 4.235 4.350 -0.001 0.000 0.366 126 T C 0.138 174.787 174.700 -0.084 0.000 0.760 126 T CA 0.655 62.670 62.100 -0.143 0.000 1.931 126 T CB -1.915 66.973 68.868 0.033 0.000 1.807 126 T HN 0.702 nan 8.240 nan 0.000 0.790 127 A N -0.432 122.159 122.820 -0.382 0.000 2.606 127 A HA 0.692 5.012 4.320 -0.001 0.000 0.293 127 A C -1.191 176.250 177.584 -0.238 0.000 1.082 127 A CA -1.189 50.797 52.037 -0.085 0.000 0.685 127 A CB 0.944 19.943 19.000 -0.003 0.000 1.284 127 A HN 0.338 nan 8.150 nan 0.000 0.408 128 W N 0.839 122.210 121.300 0.118 0.000 2.287 128 W HA 0.597 5.256 4.660 -0.001 0.000 0.313 128 W C -0.162 176.261 176.519 -0.160 0.000 1.267 128 W CA 0.212 57.586 57.345 0.048 0.000 1.201 128 W CB 0.866 30.390 29.460 0.107 0.000 1.196 128 W HN 0.460 nan 8.180 nan 0.000 0.536 129 L N 2.535 123.768 121.223 0.015 0.000 2.401 129 L HA 0.482 4.822 4.340 -0.001 0.000 0.266 129 L C -0.438 176.383 176.870 -0.082 0.000 0.991 129 L CA -1.158 53.631 54.840 -0.086 0.000 0.818 129 L CB 1.455 43.462 42.059 -0.087 0.000 1.321 129 L HN 0.442 nan 8.230 nan 0.000 0.413 130 W N 1.241 122.608 121.300 0.112 0.000 2.093 130 W HA 0.140 4.799 4.660 -0.001 0.000 0.352 130 W C 1.464 178.052 176.519 0.115 0.000 1.294 130 W CA -0.197 57.227 57.345 0.131 0.000 1.290 130 W CB 0.488 30.000 29.460 0.086 0.000 1.149 130 W HN 0.547 nan 8.180 nan 0.000 0.606 131 E N 0.517 120.976 120.200 0.431 0.000 2.265 131 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 131 E C 1.280 177.988 176.600 0.180 0.000 0.996 131 E CA 1.203 57.761 56.400 0.264 0.000 0.832 131 E CB -0.281 29.552 29.700 0.221 0.000 0.756 131 E HN 0.591 nan 8.360 nan 0.000 0.491 132 N N -1.111 117.708 118.700 0.198 0.000 2.370 132 N HA 0.028 4.767 4.740 -0.001 0.000 0.198 132 N C 1.240 176.807 175.510 0.095 0.000 1.156 132 N CA 0.494 53.614 53.050 0.116 0.000 0.839 132 N CB 0.648 39.184 38.487 0.082 0.000 0.989 132 N HN 0.072 nan 8.380 nan 0.000 0.468 133 G N 0.652 109.513 108.800 0.102 0.000 2.363 133 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.238 133 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.238 133 G C 0.334 175.247 174.900 0.021 0.000 1.062 133 G CA 0.408 45.525 45.100 0.027 0.000 0.629 133 G HN 0.767 nan 8.290 nan 0.000 0.514 134 S N 0.901 116.664 115.700 0.104 0.000 2.576 134 S HA 0.665 5.135 4.470 -0.001 0.000 0.272 134 S C 0.641 175.347 174.600 0.176 0.000 1.352 134 S CA 0.718 58.990 58.200 0.121 0.000 1.021 134 S CB 1.577 64.862 63.200 0.140 0.000 0.887 134 S HN 1.998 nan 8.310 nan 0.000 0.542 135 A N 1.302 124.186 122.820 0.107 0.000 2.264 135 A HA 0.619 4.939 4.320 -0.001 0.000 0.304 135 A C -0.206 177.440 177.584 0.103 0.000 1.100 135 A CA -0.854 51.211 52.037 0.045 0.000 0.839 135 A CB 0.262 19.250 19.000 -0.021 0.000 1.121 135 A HN 1.110 nan 8.150 nan 0.000 0.496 136 L N 1.670 122.855 121.223 -0.063 0.000 2.313 136 L HA 0.400 4.739 4.340 -0.001 0.000 0.282 136 L C 0.753 177.525 176.870 -0.164 0.000 1.092 136 L CA 0.375 55.146 54.840 -0.114 0.000 0.831 136 L CB 0.766 42.644 42.059 -0.302 0.000 1.159 136 L HN 0.697 nan 8.230 nan 0.000 0.442 137 S N 3.096 118.743 115.700 -0.088 0.000 2.558 137 S HA -0.032 4.437 4.470 -0.001 0.000 0.293 137 S C 1.081 175.468 174.600 -0.355 0.000 1.292 137 S CA -0.057 58.010 58.200 -0.222 0.000 1.063 137 S CB 0.648 63.750 63.200 -0.164 0.000 0.831 137 S HN 0.838 nan 8.310 nan 0.000 0.499 138 Q N 3.135 122.675 119.800 -0.433 0.000 2.439 138 Q HA -0.030 4.309 4.340 -0.001 0.000 0.211 138 Q C 0.709 176.749 176.000 0.067 0.000 0.978 138 Q CA 1.677 57.296 55.803 -0.307 0.000 0.897 138 Q CB -0.191 28.460 28.738 -0.144 0.000 0.956 138 Q HN 0.841 nan 8.270 nan 0.000 0.483 139 Y N -1.066 119.202 120.300 -0.055 0.000 2.284 139 Y HA 0.113 4.663 4.550 -0.001 0.000 0.293 139 Y C 1.917 177.789 175.900 -0.047 0.000 1.140 139 Y CA -0.649 57.448 58.100 -0.005 0.000 1.153 139 Y CB -1.013 37.444 38.460 -0.006 0.000 1.114 139 Y HN -0.043 nan 8.280 nan 0.000 0.521 140 L N -0.616 120.599 121.223 -0.013 0.000 2.169 140 L HA -0.303 4.037 4.340 -0.001 0.000 0.244 140 L C -0.191 176.543 176.870 -0.226 0.000 1.122 140 L CA 1.882 56.536 54.840 -0.310 0.000 0.848 140 L CB -0.646 40.954 42.059 -0.765 0.000 0.953 140 L HN 0.076 nan 8.230 nan 0.000 0.447 141 F N -1.278 118.800 119.950 0.214 0.000 2.403 141 F HA 0.332 4.858 4.527 -0.001 0.000 0.355 141 F C -1.648 174.301 175.800 0.250 0.000 1.119 141 F CA -2.705 55.441 58.000 0.243 0.000 1.007 141 F CB 0.093 39.291 39.000 0.330 0.000 1.194 141 F HN -0.135 nan 8.300 nan 0.000 0.443 142 P HA -0.057 nan 4.420 nan 0.000 0.229 142 P C 1.076 178.408 177.300 0.054 0.000 1.160 142 P CA 0.946 64.190 63.100 0.240 0.000 0.777 142 P CB 0.244 32.031 31.700 0.144 0.000 0.814 143 S N -1.167 114.489 115.700 -0.073 0.000 2.572 143 S HA 0.037 4.507 4.470 -0.001 0.000 0.228 143 S C 1.478 175.549 174.600 -0.881 0.000 0.963 143 S CA -0.583 57.392 58.200 -0.375 0.000 0.939 143 S CB -1.668 61.382 63.200 -0.251 0.000 0.804 143 S HN 0.134 nan 8.310 nan 0.000 0.480 144 F N 2.572 122.011 119.950 -0.852 0.000 2.225 144 F HA -0.091 4.435 4.527 -0.001 0.000 0.302 144 F C 1.904 177.319 175.800 -0.642 0.000 1.068 144 F CA 1.218 58.485 58.000 -1.222 0.000 1.327 144 F CB -0.981 37.777 39.000 -0.403 0.000 1.043 144 F HN 0.152 nan 8.300 nan 0.000 0.506 145 E N 0.832 120.297 120.200 -1.225 0.000 2.086 145 E HA -0.231 4.119 4.350 -0.001 0.000 0.200 145 E C 2.065 178.469 176.600 -0.327 0.000 1.012 145 E CA 2.310 58.278 56.400 -0.721 0.000 0.812 145 E CB -0.958 28.351 29.700 -0.651 0.000 0.743 145 E HN 0.685 nan 8.360 nan 0.000 0.453 146 T N -1.366 112.963 114.554 -0.375 0.000 3.163 146 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 146 T C 0.402 175.100 174.700 -0.004 0.000 1.056 146 T CA -0.456 61.545 62.100 -0.165 0.000 0.947 146 T CB -0.306 68.472 68.868 -0.150 0.000 1.016 146 T HN -0.208 nan 8.240 nan 0.000 0.554 147 F N 3.354 123.288 119.950 -0.026 0.000 2.518 147 F HA 0.274 4.801 4.527 -0.001 0.000 0.359 147 F C 1.007 176.904 175.800 0.161 0.000 1.118 147 F CA -2.060 55.937 58.000 -0.005 0.000 1.287 147 F CB 0.010 38.852 39.000 -0.262 0.000 1.132 147 F HN 0.226 nan 8.300 nan 0.000 0.587 148 N N 1.344 120.234 118.700 0.316 0.000 2.470 148 N HA -0.020 4.719 4.740 -0.001 0.000 0.268 148 N C 0.958 176.617 175.510 0.248 0.000 1.136 148 N CA 0.145 53.311 53.050 0.193 0.000 0.961 148 N CB 0.932 39.475 38.487 0.093 0.000 1.067 148 N HN 0.762 nan 8.380 nan 0.000 0.468 149 T N 1.173 115.718 114.554 -0.015 0.000 3.077 149 T HA -0.028 4.322 4.350 -0.001 0.000 0.269 149 T C 1.080 175.665 174.700 -0.191 0.000 1.146 149 T CA 0.758 62.599 62.100 -0.431 0.000 1.091 149 T CB 0.021 68.275 68.868 -1.022 0.000 0.892 149 T HN 0.454 nan 8.240 nan 0.000 0.533 150 K N 1.048 121.419 120.400 -0.049 0.000 2.404 150 K HA 0.256 4.575 4.320 -0.001 0.000 0.194 150 K C -0.016 176.580 176.600 -0.008 0.000 1.023 150 K CA 0.008 56.277 56.287 -0.029 0.000 1.094 150 K CB 0.069 32.557 32.500 -0.019 0.000 0.841 150 K HN 0.413 nan 8.250 nan 0.000 0.523 151 N N 0.045 118.781 118.700 0.059 0.000 2.459 151 N HA 0.219 4.959 4.740 -0.001 0.000 0.288 151 N C -0.439 175.079 175.510 0.013 0.000 1.186 151 N CA -0.477 52.595 53.050 0.036 0.000 0.917 151 N CB 1.245 39.764 38.487 0.053 0.000 1.219 151 N HN -0.120 nan 8.380 nan 0.000 0.525 152 c N 0.395 118.904 118.600 -0.151 0.000 2.349 152 c HA 0.579 5.149 4.570 -0.001 0.000 0.361 152 c C 0.239 174.289 174.090 -0.066 0.000 1.189 152 c CA -0.773 55.345 56.329 -0.352 0.000 2.155 152 c CB 0.532 42.357 42.510 -1.141 0.000 2.336 152 c HN 0.475 nan 8.230 nan 0.000 0.540 153 I N 1.752 122.280 120.570 -0.069 0.000 2.437 153 I HA 0.585 4.755 4.170 -0.001 0.000 0.298 153 I C 0.376 176.666 176.117 0.288 0.000 0.984 153 I CA -0.314 60.917 61.300 -0.115 0.000 1.214 153 I CB 0.642 38.420 38.000 -0.370 0.000 1.365 153 I HN 0.798 nan 8.210 nan 0.000 0.469 154 A N 5.816 128.686 122.820 0.082 0.000 2.343 154 A HA 0.636 4.955 4.320 -0.001 0.000 0.316 154 A C -1.429 176.285 177.584 0.216 0.000 1.104 154 A CA -0.460 51.663 52.037 0.144 0.000 0.768 154 A CB 1.287 20.154 19.000 -0.221 0.000 1.213 154 A HN 0.608 nan 8.150 nan 0.000 0.456 155 Y N 1.909 122.308 120.300 0.166 0.000 2.528 155 Y HA 0.652 5.201 4.550 -0.001 0.000 0.335 155 Y C -0.320 175.607 175.900 0.044 0.000 1.093 155 Y CA -1.208 56.965 58.100 0.121 0.000 1.134 155 Y CB 1.800 40.370 38.460 0.182 0.000 1.253 155 Y HN 0.722 nan 8.280 nan 0.000 0.478 156 N N 4.776 122.925 118.700 -0.919 0.000 2.519 156 N HA 0.408 5.147 4.740 -0.001 0.000 0.286 156 N C -2.523 172.349 175.510 -1.064 0.000 1.079 156 N CA -2.101 50.364 53.050 -0.976 0.000 0.878 156 N CB 2.310 40.028 38.487 -1.282 0.000 1.375 156 N HN 0.235 nan 8.380 nan 0.000 0.514 157 P HA -0.321 nan 4.420 nan 0.000 0.224 157 P C 0.646 177.742 177.300 -0.340 0.000 1.154 157 P CA 1.305 64.129 63.100 -0.461 0.000 0.868 157 P CB 0.194 31.685 31.700 -0.349 0.000 0.782 158 N N -1.485 117.010 118.700 -0.342 0.000 2.011 158 N HA -0.139 4.600 4.740 -0.001 0.000 0.199 158 N C 1.655 177.115 175.510 -0.084 0.000 1.047 158 N CA 2.371 55.305 53.050 -0.193 0.000 0.863 158 N CB -0.849 37.526 38.487 -0.187 0.000 1.056 158 N HN 0.340 nan 8.380 nan 0.000 0.427 159 G N -1.709 107.033 108.800 -0.096 0.000 3.732 159 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.220 159 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.220 159 G C -0.466 174.616 174.900 0.303 0.000 0.903 159 G CA -0.530 44.702 45.100 0.220 0.000 0.896 159 G HN 0.129 nan 8.290 nan 0.000 0.685 160 N N 1.194 119.927 118.700 0.056 0.000 2.455 160 N HA 0.662 5.401 4.740 -0.001 0.000 0.280 160 N C -0.167 175.460 175.510 0.195 0.000 1.055 160 N CA 0.492 53.632 53.050 0.150 0.000 0.961 160 N CB 1.907 40.465 38.487 0.119 0.000 1.121 160 N HN 0.451 nan 8.380 nan 0.000 0.476 161 A N 2.784 125.703 122.820 0.165 0.000 2.350 161 A HA 0.765 5.084 4.320 -0.001 0.000 0.324 161 A C -0.744 176.805 177.584 -0.058 0.000 1.118 161 A CA -0.595 51.408 52.037 -0.056 0.000 0.783 161 A CB 1.019 19.645 19.000 -0.624 0.000 1.236 161 A HN 0.598 nan 8.150 nan 0.000 0.457 162 L N 2.169 123.262 121.223 -0.217 0.000 2.408 162 L HA 0.379 4.718 4.340 -0.001 0.000 0.268 162 L C -1.106 175.508 176.870 -0.427 0.000 0.986 162 L CA -0.972 53.680 54.840 -0.315 0.000 0.820 162 L CB 2.367 44.130 42.059 -0.493 0.000 1.303 162 L HN 0.877 nan 8.230 nan 0.000 0.411 163 D N 2.381 122.519 120.400 -0.437 0.000 2.380 163 D HA 0.264 4.903 4.640 -0.001 0.000 0.230 163 D C -0.467 175.741 176.300 -0.153 0.000 1.154 163 D CA -0.320 53.436 54.000 -0.406 0.000 0.859 163 D CB 1.250 41.789 40.800 -0.435 0.000 1.045 163 D HN 0.440 nan 8.370 nan 0.000 0.495 164 E N 0.740 120.913 120.200 -0.045 0.000 2.299 164 E HA 0.304 4.654 4.350 -0.001 0.000 0.260 164 E C -0.470 176.224 176.600 0.157 0.000 0.944 164 E CA -1.195 55.227 56.400 0.038 0.000 0.815 164 E CB 1.548 31.236 29.700 -0.019 0.000 1.252 164 E HN 0.359 nan 8.360 nan 0.000 0.418 165 S N -0.053 115.729 115.700 0.136 0.000 2.549 165 S HA -0.041 4.429 4.470 -0.001 0.000 0.286 165 S C 0.956 175.665 174.600 0.182 0.000 1.314 165 S CA -0.562 57.709 58.200 0.119 0.000 1.062 165 S CB 0.084 63.337 63.200 0.088 0.000 0.865 165 S HN 0.617 nan 8.310 nan 0.000 0.498 166 c N 4.398 123.017 118.600 0.031 0.000 2.460 166 c HA 0.034 4.603 4.570 -0.001 0.000 0.291 166 c C 2.127 176.260 174.090 0.072 0.000 1.493 166 c CA 0.015 56.303 56.329 -0.068 0.000 1.748 166 c CB -1.481 40.947 42.510 -0.137 0.000 1.656 166 c HN 0.793 nan 8.230 nan 0.000 0.576 167 E N 0.284 120.565 120.200 0.136 0.000 2.201 167 E HA 0.046 4.396 4.350 -0.001 0.000 0.193 167 E C 0.141 176.873 176.600 0.221 0.000 0.957 167 E CA 0.371 56.859 56.400 0.147 0.000 0.858 167 E CB -0.406 29.352 29.700 0.097 0.000 0.816 167 E HN 0.556 nan 8.360 nan 0.000 0.475 168 D N 2.671 123.227 120.400 0.259 0.000 2.571 168 D HA -0.033 4.606 4.640 -0.001 0.000 0.231 168 D C 0.248 176.750 176.300 0.337 0.000 1.133 168 D CA 0.729 54.872 54.000 0.238 0.000 0.862 168 D CB 0.592 41.496 40.800 0.174 0.000 1.179 168 D HN -0.156 nan 8.370 nan 0.000 0.474 169 K N 2.583 123.105 120.400 0.203 0.000 2.276 169 K HA 0.274 4.594 4.320 -0.001 0.000 0.283 169 K C 0.016 176.677 176.600 0.101 0.000 1.044 169 K CA -0.386 56.031 56.287 0.217 0.000 0.944 169 K CB 0.781 33.365 32.500 0.141 0.000 1.012 169 K HN 0.317 nan 8.250 nan 0.000 0.472 170 N N 1.450 120.228 118.700 0.130 0.000 2.647 170 N HA 0.321 5.060 4.740 -0.001 0.000 0.266 170 N C -0.822 174.715 175.510 0.044 0.000 1.373 170 N CA -0.764 52.169 53.050 -0.196 0.000 0.807 170 N CB 1.616 39.479 38.487 -1.040 0.000 1.513 170 N HN 0.332 nan 8.380 nan 0.000 0.505 171 R N -0.046 120.434 120.500 -0.034 0.000 2.637 171 R HA 0.346 4.685 4.340 -0.001 0.000 0.269 171 R C -0.670 175.872 176.300 0.403 0.000 1.089 171 R CA -0.136 56.057 56.100 0.155 0.000 1.177 171 R CB 0.437 30.734 30.300 -0.005 0.000 1.091 171 R HN 0.584 nan 8.270 nan 0.000 0.540 172 Y N -1.852 118.608 120.300 0.267 0.000 2.615 172 Y HA 0.671 5.220 4.550 -0.001 0.000 0.341 172 Y C -0.942 174.973 175.900 0.025 0.000 1.089 172 Y CA -1.457 56.800 58.100 0.263 0.000 1.049 172 Y CB 1.170 39.789 38.460 0.265 0.000 1.296 172 Y HN 0.267 nan 8.280 nan 0.000 0.470 173 I N 2.177 122.829 120.570 0.136 0.000 2.466 173 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 173 I C -1.048 175.152 176.117 0.139 0.000 1.026 173 I CA -0.661 60.590 61.300 -0.082 0.000 1.078 173 I CB 1.736 39.675 38.000 -0.102 0.000 1.249 173 I HN 0.683 nan 8.210 nan 0.000 0.429 174 c N 5.225 123.890 118.600 0.108 0.000 2.366 174 c HA 0.522 5.091 4.570 -0.001 0.000 0.345 174 c C 0.145 174.376 174.090 0.235 0.000 1.209 174 c CA -0.506 55.959 56.329 0.226 0.000 2.050 174 c CB 1.391 44.077 42.510 0.293 0.000 2.359 174 c HN 0.687 nan 8.230 nan 0.000 0.527 175 K N 2.197 122.757 120.400 0.266 0.000 2.427 175 K HA 0.407 4.727 4.320 -0.001 0.000 0.252 175 K C -1.315 175.378 176.600 0.155 0.000 0.931 175 K CA -0.250 56.143 56.287 0.178 0.000 0.793 175 K CB 1.251 33.836 32.500 0.142 0.000 1.211 175 K HN 0.772 nan 8.250 nan 0.000 0.426 176 Q N 3.045 122.899 119.800 0.090 0.000 2.333 176 Q HA 0.210 4.549 4.340 -0.001 0.000 0.268 176 Q C -0.611 175.349 176.000 -0.066 0.000 1.007 176 Q CA -0.831 54.987 55.803 0.025 0.000 0.810 176 Q CB 2.138 30.878 28.738 0.004 0.000 1.264 176 Q HN 0.492 nan 8.270 nan 0.000 0.452 177 Q N 1.653 121.421 119.800 -0.053 0.000 2.500 177 Q HA 0.230 4.570 4.340 -0.001 0.000 0.215 177 Q C 0.163 176.125 176.000 -0.062 0.000 1.062 177 Q CA 0.276 56.042 55.803 -0.063 0.000 0.996 177 Q CB 0.926 29.638 28.738 -0.044 0.000 1.239 177 Q HN 0.657 nan 8.270 nan 0.000 0.578 178 L N 1.102 122.291 121.223 -0.058 0.000 3.573 178 L HA 0.218 4.558 4.340 -0.001 0.000 0.335 178 L C -0.161 176.682 176.870 -0.044 0.000 1.321 178 L CA -0.088 54.720 54.840 -0.053 0.000 1.009 178 L CB 0.635 42.659 42.059 -0.058 0.000 1.417 178 L HN 0.497 nan 8.230 nan 0.000 0.619 179 I N 0.000 120.546 120.570 -0.040 0.000 2.984 179 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 179 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 179 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494