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 3kzt_1_B DATA FIRST_RESID 36 DATA SEQUENCE DVQANVSDSS RIEQEAIGXI EDFYEAYAAS FXSTGKEALA LGDSIKQKFL DATA SEQUENCE TKELIEKVDR LIEATDADPI IRAQDLGEND XKTLSVKHLN DNWYEVNYTS DATA SEQUENCE AKGSQYERAV SIPVRVVNVD GQYLIDDITP 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 36 D HA 0.000 nan 4.640 nan 0.000 0.175 36 D C 0.000 176.305 176.300 0.009 0.000 2.045 36 D CA 0.000 54.005 54.000 0.008 0.000 0.868 36 D CB 0.000 40.805 40.800 0.008 0.000 0.688 37 V N 2.970 122.889 119.914 0.008 0.000 2.261 37 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 37 V C 2.337 178.436 176.094 0.009 0.000 1.047 37 V CA 2.129 64.434 62.300 0.009 0.000 1.015 37 V CB -0.421 31.407 31.823 0.008 0.000 0.642 37 V HN 0.546 nan 8.190 nan 0.000 0.446 38 Q N 0.406 120.211 119.800 0.008 0.000 2.079 38 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 38 Q C 2.110 178.115 176.000 0.008 0.000 0.974 38 Q CA 2.143 57.951 55.803 0.008 0.000 0.840 38 Q CB -0.684 28.058 28.738 0.007 0.000 0.898 38 Q HN 0.592 nan 8.270 nan 0.000 0.430 39 A N 0.511 123.336 122.820 0.009 0.000 1.902 39 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 39 A C 2.057 179.647 177.584 0.010 0.000 1.181 39 A CA 1.725 53.768 52.037 0.009 0.000 0.623 39 A CB -0.980 18.025 19.000 0.009 0.000 0.818 39 A HN 0.533 nan 8.150 nan 0.000 0.443 40 N N 0.399 119.105 118.700 0.010 0.000 2.069 40 N HA -0.145 4.595 4.740 -0.001 0.000 0.191 40 N C 1.558 177.073 175.510 0.009 0.000 1.031 40 N CA 2.025 55.082 53.050 0.011 0.000 0.852 40 N CB -0.524 37.970 38.487 0.012 0.000 1.018 40 N HN 0.180 nan 8.380 nan 0.000 0.423 41 V N 0.136 120.055 119.914 0.008 0.000 2.295 41 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 41 V C 2.358 178.455 176.094 0.005 0.000 1.049 41 V CA 1.995 64.299 62.300 0.007 0.000 1.024 41 V CB -0.814 31.014 31.823 0.008 0.000 0.648 41 V HN 0.329 nan 8.190 nan 0.000 0.447 42 S N -0.161 115.543 115.700 0.007 0.000 2.355 42 S HA -0.197 4.273 4.470 -0.001 0.000 0.222 42 S C 1.758 176.363 174.600 0.009 0.000 1.031 42 S CA 1.505 59.710 58.200 0.008 0.000 0.993 42 S CB -0.422 62.783 63.200 0.009 0.000 0.859 42 S HN 0.608 nan 8.310 nan 0.000 0.453 43 D N 1.530 121.937 120.400 0.011 0.000 2.117 43 D HA -0.016 4.624 4.640 -0.001 0.000 0.197 43 D C 2.157 178.464 176.300 0.012 0.000 0.987 43 D CA 0.998 55.008 54.000 0.016 0.000 0.829 43 D CB -0.405 40.407 40.800 0.019 0.000 0.961 43 D HN 0.268 nan 8.370 nan 0.000 0.460 44 S N 0.196 115.897 115.700 0.001 0.000 2.368 44 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 44 S C 2.059 176.637 174.600 -0.036 0.000 1.030 44 S CA 1.150 59.338 58.200 -0.021 0.000 0.999 44 S CB -0.192 62.992 63.200 -0.026 0.000 0.844 44 S HN 0.197 nan 8.310 nan 0.000 0.459 45 S N 1.228 116.916 115.700 -0.020 0.000 2.368 45 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 45 S C 1.994 176.588 174.600 -0.011 0.000 1.030 45 S CA 1.211 59.401 58.200 -0.015 0.000 0.999 45 S CB -0.234 62.964 63.200 -0.002 0.000 0.844 45 S HN 0.482 nan 8.310 nan 0.000 0.459 46 R N 0.270 120.769 120.500 -0.002 0.000 2.070 46 R HA 0.000 4.339 4.340 -0.001 0.000 0.233 46 R C 2.299 178.595 176.300 -0.007 0.000 1.137 46 R CA 1.942 58.043 56.100 0.002 0.000 0.945 46 R CB -0.491 29.820 30.300 0.017 0.000 0.845 46 R HN 0.499 nan 8.270 nan 0.000 0.430 47 I N 0.792 121.367 120.570 0.009 0.000 2.226 47 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 47 I C 2.131 178.208 176.117 -0.066 0.000 1.100 47 I CA 1.523 62.834 61.300 0.019 0.000 1.374 47 I CB -0.263 37.790 38.000 0.089 0.000 1.057 47 I HN 0.332 nan 8.210 nan 0.000 0.413 48 E N 0.412 120.590 120.200 -0.035 0.000 2.077 48 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 48 E C 2.236 178.827 176.600 -0.016 0.000 0.989 48 E CA 1.133 57.548 56.400 0.025 0.000 0.800 48 E CB -0.088 29.583 29.700 -0.049 0.000 0.746 48 E HN 0.540 nan 8.360 nan 0.000 0.452 49 Q N 0.505 120.279 119.800 -0.043 0.000 2.124 49 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 49 Q C 1.977 177.894 176.000 -0.138 0.000 0.977 49 Q CA 1.221 56.989 55.803 -0.058 0.000 0.850 49 Q CB -0.014 28.707 28.738 -0.028 0.000 0.901 49 Q HN 0.332 nan 8.270 nan 0.000 0.429 50 E N 0.477 120.554 120.200 -0.204 0.000 2.072 50 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 50 E C 1.989 178.205 176.600 -0.640 0.000 0.985 50 E CA 0.912 57.112 56.400 -0.333 0.000 0.801 50 E CB -0.116 29.409 29.700 -0.291 0.000 0.750 50 E HN 0.353 nan 8.360 nan 0.000 0.452 51 A N 1.264 123.594 122.820 -0.816 0.000 1.877 51 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 51 A C 2.196 179.419 177.584 -0.602 0.000 1.186 51 A CA 1.149 52.675 52.037 -0.850 0.000 0.620 51 A CB -0.656 17.860 19.000 -0.806 0.000 0.822 51 A HN 0.138 nan 8.150 nan 0.000 0.443 52 I N 0.193 120.494 120.570 -0.448 0.000 2.208 52 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 52 I C 1.951 177.981 176.117 -0.144 0.000 1.097 52 I CA 0.493 61.652 61.300 -0.235 0.000 1.363 52 I CB -0.846 37.121 38.000 -0.056 0.000 1.051 52 I HN 0.402 nan 8.210 nan 0.000 0.413 56 E N 1.890 122.105 120.200 0.024 0.000 2.058 56 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 56 E C 1.066 177.655 176.600 -0.018 0.000 0.997 56 E CA 1.999 58.408 56.400 0.015 0.000 0.801 56 E CB 0.022 29.720 29.700 -0.004 0.000 0.746 56 E HN 0.417 nan 8.360 nan 0.000 0.450 57 D N 0.144 120.514 120.400 -0.050 0.000 2.123 57 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 57 D C 1.619 177.684 176.300 -0.393 0.000 0.992 57 D CA 0.769 54.708 54.000 -0.101 0.000 0.833 57 D CB -0.323 40.513 40.800 0.061 0.000 0.954 57 D HN 0.092 nan 8.370 nan 0.000 0.455 58 F N 0.544 119.955 119.950 -0.899 0.000 2.051 58 F HA -0.224 4.302 4.527 -0.001 0.000 0.296 58 F C 2.131 177.658 175.800 -0.454 0.000 1.122 58 F CA 1.309 58.624 58.000 -1.141 0.000 1.201 58 F CB -0.892 37.526 39.000 -0.969 0.000 0.978 58 F HN -0.062 nan 8.300 nan 0.000 0.472 59 Y N 0.967 120.938 120.300 -0.549 0.000 2.181 59 Y HA -0.182 4.367 4.550 -0.001 0.000 0.288 59 Y C 2.545 178.264 175.900 -0.301 0.000 1.146 59 Y CA 2.064 59.876 58.100 -0.481 0.000 1.164 59 Y CB -0.693 37.607 38.460 -0.267 0.000 0.982 59 Y HN 0.204 nan 8.280 nan 0.000 0.515 60 E N -0.438 119.715 120.200 -0.078 0.000 2.077 60 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 60 E C 2.383 178.940 176.600 -0.071 0.000 0.989 60 E CA 0.964 57.328 56.400 -0.060 0.000 0.800 60 E CB -0.267 29.415 29.700 -0.031 0.000 0.746 60 E HN 0.468 nan 8.360 nan 0.000 0.452 61 A N 0.657 123.420 122.820 -0.096 0.000 1.873 61 A HA -0.197 4.123 4.320 -0.001 0.000 0.215 61 A C 2.041 179.597 177.584 -0.048 0.000 1.186 61 A CA 1.234 53.252 52.037 -0.033 0.000 0.616 61 A CB -0.810 18.219 19.000 0.048 0.000 0.823 61 A HN 0.351 nan 8.150 nan 0.000 0.442 62 Y N 0.753 120.862 120.300 -0.319 0.000 2.165 62 Y HA -0.152 4.397 4.550 -0.001 0.000 0.286 62 Y C 2.698 178.556 175.900 -0.068 0.000 1.155 62 Y CA 1.244 59.151 58.100 -0.322 0.000 1.164 62 Y CB -0.553 37.419 38.460 -0.814 0.000 0.978 62 Y HN 0.312 nan 8.280 nan 0.000 0.513 63 A N 0.177 122.960 122.820 -0.061 0.000 1.933 63 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 63 A C 2.410 180.021 177.584 0.046 0.000 1.175 63 A CA 1.848 53.885 52.037 -0.001 0.000 0.628 63 A CB -1.446 17.498 19.000 -0.092 0.000 0.814 63 A HN 0.568 nan 8.150 nan 0.000 0.444 64 A N 0.359 123.167 122.820 -0.019 0.000 2.019 64 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 64 A C 2.432 179.987 177.584 -0.049 0.000 1.164 64 A CA 2.108 54.134 52.037 -0.019 0.000 0.644 64 A CB -0.900 18.088 19.000 -0.020 0.000 0.805 64 A HN 1.034 nan 8.150 nan 0.000 0.449 65 S N -0.825 114.795 115.700 -0.133 0.000 2.419 65 S HA 0.004 4.473 4.470 -0.001 0.000 0.233 65 S C 0.750 175.158 174.600 -0.320 0.000 1.016 65 S CA 0.205 58.250 58.200 -0.258 0.000 0.974 65 S CB -0.656 62.295 63.200 -0.414 0.000 0.786 65 S HN 0.280 nan 8.310 nan 0.000 0.492 69 T N -0.176 114.352 114.554 -0.043 0.000 2.924 69 T HA 0.839 5.189 4.350 -0.001 0.000 0.291 69 T C 0.446 175.119 174.700 -0.045 0.000 1.045 69 T CA 1.127 63.202 62.100 -0.041 0.000 1.015 69 T CB 0.728 69.586 68.868 -0.017 0.000 1.103 69 T HN 2.519 nan 8.240 nan 0.000 0.496 70 G N 2.778 111.550 108.800 -0.046 0.000 2.610 70 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.304 70 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.304 70 G C 0.554 175.424 174.900 -0.050 0.000 1.309 70 G CA 0.355 45.432 45.100 -0.039 0.000 0.906 70 G HN 1.049 nan 8.290 nan 0.000 0.521 71 K N -0.506 119.872 120.400 -0.038 0.000 2.152 71 K HA -0.035 4.285 4.320 -0.001 0.000 0.206 71 K C 1.694 178.268 176.600 -0.044 0.000 1.048 71 K CA 2.225 58.490 56.287 -0.037 0.000 0.933 71 K CB -0.074 32.411 32.500 -0.024 0.000 0.721 71 K HN 0.340 nan 8.250 nan 0.000 0.447 72 E N 1.144 121.318 120.200 -0.043 0.000 2.152 72 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 72 E C 2.167 178.727 176.600 -0.067 0.000 0.983 72 E CA 1.283 57.656 56.400 -0.044 0.000 0.818 72 E CB -0.282 29.397 29.700 -0.035 0.000 0.758 72 E HN 0.501 nan 8.360 nan 0.000 0.467 73 A N 0.919 123.685 122.820 -0.091 0.000 1.873 73 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 73 A C 2.206 179.676 177.584 -0.190 0.000 1.186 73 A CA 1.095 53.043 52.037 -0.150 0.000 0.616 73 A CB -0.532 18.364 19.000 -0.173 0.000 0.823 73 A HN 0.161 nan 8.150 nan 0.000 0.442 74 L N -0.216 120.914 121.223 -0.155 0.000 2.046 74 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 74 L C 2.985 179.810 176.870 -0.075 0.000 1.077 74 L CA 1.851 56.610 54.840 -0.135 0.000 0.747 74 L CB -0.954 41.053 42.059 -0.086 0.000 0.896 74 L HN 0.389 nan 8.230 nan 0.000 0.432 75 A N -0.807 121.980 122.820 -0.054 0.000 1.908 75 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 75 A C 2.287 179.862 177.584 -0.015 0.000 1.181 75 A CA 1.870 53.892 52.037 -0.025 0.000 0.627 75 A CB -0.827 18.160 19.000 -0.022 0.000 0.818 75 A HN 0.341 nan 8.150 nan 0.000 0.445 76 L N 0.036 121.237 121.223 -0.036 0.000 2.027 76 L HA 0.009 4.348 4.340 -0.001 0.000 0.206 76 L C 2.446 179.324 176.870 0.014 0.000 1.074 76 L CA 2.271 57.099 54.840 -0.018 0.000 0.745 76 L CB -1.118 40.912 42.059 -0.049 0.000 0.898 76 L HN 0.308 nan 8.230 nan 0.000 0.433 77 G N -0.945 107.826 108.800 -0.047 0.000 2.476 77 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 77 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 77 G C 1.272 176.307 174.900 0.224 0.000 1.164 77 G CA 1.033 46.166 45.100 0.056 0.000 0.768 77 G HN 0.438 nan 8.290 nan 0.000 0.560 78 D N 0.391 120.860 120.400 0.114 0.000 2.117 78 D HA -0.036 4.603 4.640 -0.001 0.000 0.197 78 D C 2.871 179.228 176.300 0.095 0.000 0.987 78 D CA 1.091 55.152 54.000 0.101 0.000 0.829 78 D CB -0.366 40.465 40.800 0.051 0.000 0.961 78 D HN 0.240 nan 8.370 nan 0.000 0.460 79 S N 0.241 115.989 115.700 0.080 0.000 2.368 79 S HA -0.092 4.377 4.470 -0.001 0.000 0.225 79 S C 2.170 176.843 174.600 0.120 0.000 1.030 79 S CA 0.518 58.760 58.200 0.070 0.000 0.999 79 S CB -0.153 63.076 63.200 0.049 0.000 0.844 79 S HN 0.247 nan 8.310 nan 0.000 0.459 80 I N 1.252 121.948 120.570 0.210 0.000 2.179 80 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 80 I C 2.411 178.787 176.117 0.431 0.000 1.088 80 I CA 1.250 62.781 61.300 0.384 0.000 1.357 80 I CB -0.274 37.993 38.000 0.446 0.000 1.051 80 I HN 0.210 nan 8.210 nan 0.000 0.409 81 K N 0.184 120.776 120.400 0.319 0.000 2.032 81 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 81 K C 2.249 178.863 176.600 0.024 0.000 1.048 81 K CA 1.283 57.653 56.287 0.139 0.000 0.927 81 K CB -0.165 32.389 32.500 0.089 0.000 0.712 81 K HN 0.282 nan 8.250 nan 0.000 0.441 82 Q N 0.792 120.611 119.800 0.032 0.000 2.124 82 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 82 Q C 2.052 178.009 176.000 -0.072 0.000 0.977 82 Q CA 1.394 57.184 55.803 -0.022 0.000 0.850 82 Q CB -0.074 28.656 28.738 -0.013 0.000 0.901 82 Q HN 0.287 nan 8.270 nan 0.000 0.429 83 K N -0.487 119.862 120.400 -0.085 0.000 2.025 83 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 83 K C 1.685 178.039 176.600 -0.411 0.000 1.049 83 K CA 1.215 57.338 56.287 -0.274 0.000 0.933 83 K CB 0.017 32.298 32.500 -0.364 0.000 0.714 83 K HN 0.059 nan 8.250 nan 0.000 0.438 84 F N 0.577 120.453 119.950 -0.124 0.000 2.582 84 F HA 0.228 4.754 4.527 -0.001 0.000 0.290 84 F C 0.622 176.193 175.800 -0.381 0.000 1.115 84 F CA -0.114 57.730 58.000 -0.260 0.000 1.445 84 F CB 0.338 39.114 39.000 -0.374 0.000 1.126 84 F HN -0.145 nan 8.300 nan 0.000 0.574 85 L N 0.358 121.450 121.223 -0.219 0.000 2.334 85 L HA 0.411 4.750 4.340 -0.001 0.000 0.275 85 L C 0.568 177.359 176.870 -0.131 0.000 1.036 85 L CA -0.999 53.705 54.840 -0.226 0.000 0.807 85 L CB 1.378 43.282 42.059 -0.260 0.000 1.231 85 L HN -0.011 nan 8.230 nan 0.000 0.438 86 T N -2.225 112.264 114.554 -0.108 0.000 2.813 86 T HA 0.087 4.437 4.350 -0.001 0.000 0.297 86 T C 0.917 175.581 174.700 -0.061 0.000 1.036 86 T CA -0.544 61.510 62.100 -0.077 0.000 1.044 86 T CB 1.341 70.169 68.868 -0.066 0.000 0.993 86 T HN 0.704 nan 8.240 nan 0.000 0.535 87 K N 0.591 120.962 120.400 -0.047 0.000 2.103 87 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 87 K C 2.154 178.739 176.600 -0.025 0.000 1.048 87 K CA 1.763 58.030 56.287 -0.033 0.000 0.930 87 K CB -0.110 32.373 32.500 -0.028 0.000 0.716 87 K HN 0.790 nan 8.250 nan 0.000 0.444 88 E N 0.236 120.421 120.200 -0.025 0.000 2.072 88 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 88 E C 1.916 178.509 176.600 -0.011 0.000 0.985 88 E CA 0.933 57.325 56.400 -0.014 0.000 0.801 88 E CB -0.073 29.620 29.700 -0.012 0.000 0.750 88 E HN 0.170 nan 8.360 nan 0.000 0.452 89 L N 1.183 122.391 121.223 -0.025 0.000 2.056 89 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 89 L C 1.974 178.832 176.870 -0.020 0.000 1.078 89 L CA 1.452 56.278 54.840 -0.024 0.000 0.749 89 L CB -0.254 41.774 42.059 -0.053 0.000 0.901 89 L HN 0.115 nan 8.230 nan 0.000 0.433 90 I N -0.508 120.045 120.570 -0.029 0.000 2.286 90 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 90 I C 2.324 178.442 176.117 0.002 0.000 1.115 90 I CA 1.384 62.674 61.300 -0.016 0.000 1.392 90 I CB -0.300 37.689 38.000 -0.019 0.000 1.065 90 I HN 0.353 nan 8.210 nan 0.000 0.418 91 E N 0.701 120.902 120.200 0.001 0.000 2.110 91 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 91 E C 2.143 178.753 176.600 0.018 0.000 0.988 91 E CA 1.108 57.513 56.400 0.009 0.000 0.804 91 E CB -0.063 29.641 29.700 0.006 0.000 0.745 91 E HN 0.356 nan 8.360 nan 0.000 0.458 92 K N 0.874 121.285 120.400 0.019 0.000 2.057 92 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 92 K C 2.025 178.647 176.600 0.038 0.000 1.049 92 K CA 1.111 57.416 56.287 0.031 0.000 0.931 92 K CB 0.057 32.579 32.500 0.037 0.000 0.714 92 K HN -0.042 nan 8.250 nan 0.000 0.440 93 V N 2.068 122.003 119.914 0.035 0.000 2.343 93 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 93 V C 1.676 177.801 176.094 0.050 0.000 1.051 93 V CA 2.066 64.394 62.300 0.047 0.000 1.036 93 V CB -0.517 31.328 31.823 0.038 0.000 0.654 93 V HN 0.393 nan 8.190 nan 0.000 0.451 94 D N -0.082 120.342 120.400 0.040 0.000 2.149 94 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 94 D C 2.406 178.729 176.300 0.038 0.000 0.990 94 D CA 1.169 55.193 54.000 0.039 0.000 0.839 94 D CB -0.250 40.568 40.800 0.030 0.000 0.948 94 D HN 0.389 nan 8.370 nan 0.000 0.460 95 R N 0.024 120.545 120.500 0.035 0.000 2.075 95 R HA 0.004 4.344 4.340 -0.001 0.000 0.232 95 R C 2.515 178.839 176.300 0.040 0.000 1.126 95 R CA 0.598 56.718 56.100 0.034 0.000 0.963 95 R CB -0.347 29.971 30.300 0.031 0.000 0.858 95 R HN 0.224 nan 8.270 nan 0.000 0.435 96 L N 0.391 121.642 121.223 0.047 0.000 2.201 96 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 96 L C 2.264 179.169 176.870 0.058 0.000 1.105 96 L CA 0.849 55.721 54.840 0.054 0.000 0.775 96 L CB -0.277 41.821 42.059 0.064 0.000 0.913 96 L HN 0.185 nan 8.230 nan 0.000 0.440 97 I N -0.346 120.261 120.570 0.060 0.000 2.179 97 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 97 I C 2.450 178.597 176.117 0.050 0.000 1.088 97 I CA 1.127 62.464 61.300 0.063 0.000 1.357 97 I CB -0.045 37.995 38.000 0.066 0.000 1.051 97 I HN 0.194 nan 8.210 nan 0.000 0.409 98 E N 0.747 120.972 120.200 0.041 0.000 2.072 98 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 98 E C 2.203 178.822 176.600 0.032 0.000 0.982 98 E CA 1.364 57.784 56.400 0.034 0.000 0.803 98 E CB -0.356 29.361 29.700 0.028 0.000 0.755 98 E HN 0.445 nan 8.360 nan 0.000 0.453 99 A N 0.372 123.213 122.820 0.034 0.000 1.930 99 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 99 A C 1.656 179.260 177.584 0.033 0.000 1.175 99 A CA 1.695 53.751 52.037 0.032 0.000 0.627 99 A CB -0.694 18.326 19.000 0.033 0.000 0.815 99 A HN 0.382 nan 8.150 nan 0.000 0.443 100 T N -3.853 110.725 114.554 0.040 0.000 2.919 100 T HA 0.516 4.865 4.350 -0.001 0.000 0.282 100 T C -0.567 174.158 174.700 0.043 0.000 1.020 100 T CA -0.432 61.693 62.100 0.041 0.000 0.994 100 T CB 1.449 70.346 68.868 0.050 0.000 1.180 100 T HN 0.073 nan 8.240 nan 0.000 0.566 101 D N 0.683 121.108 120.400 0.041 0.000 2.772 101 D HA 0.541 5.180 4.640 -0.001 0.000 0.272 101 D C -0.214 176.117 176.300 0.051 0.000 1.314 101 D CA -0.107 53.918 54.000 0.041 0.000 0.835 101 D CB 0.611 41.428 40.800 0.029 0.000 1.080 101 D HN 0.809 nan 8.370 nan 0.000 0.482 102 A N 0.460 123.320 122.820 0.067 0.000 2.594 102 A HA 0.320 4.639 4.320 -0.001 0.000 0.295 102 A C -1.262 176.390 177.584 0.113 0.000 1.071 102 A CA -0.767 51.321 52.037 0.084 0.000 0.685 102 A CB 1.988 21.032 19.000 0.073 0.000 1.285 102 A HN -0.066 nan 8.150 nan 0.000 0.405 103 D N 2.322 122.811 120.400 0.149 0.000 2.346 103 D HA 0.219 4.859 4.640 -0.001 0.000 0.260 103 D C -1.287 175.123 176.300 0.182 0.000 1.252 103 D CA -1.440 52.679 54.000 0.199 0.000 0.895 103 D CB 1.203 42.183 40.800 0.300 0.000 1.097 103 D HN 0.201 nan 8.370 nan 0.000 0.489 104 P HA -0.113 nan 4.420 nan 0.000 0.226 104 P C 1.716 179.124 177.300 0.180 0.000 1.153 104 P CA 0.239 63.427 63.100 0.147 0.000 0.777 104 P CB 0.520 32.291 31.700 0.118 0.000 0.794 105 I N 0.602 121.282 120.570 0.182 0.000 2.226 105 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 105 I C 2.418 178.731 176.117 0.327 0.000 1.100 105 I CA 1.673 63.081 61.300 0.180 0.000 1.374 105 I CB -0.984 36.962 38.000 -0.090 0.000 1.057 105 I HN 0.060 nan 8.210 nan 0.000 0.413 106 I N -2.543 118.209 120.570 0.303 0.000 4.057 106 I HA 0.247 4.416 4.170 -0.001 0.000 0.334 106 I C 0.516 176.831 176.117 0.329 0.000 1.308 106 I CA -0.152 61.346 61.300 0.330 0.000 1.125 106 I CB 0.098 38.176 38.000 0.130 0.000 1.034 106 I HN 0.032 nan 8.210 nan 0.000 0.401 107 R N 1.366 122.001 120.500 0.224 0.000 3.336 107 R HA -0.099 4.240 4.340 -0.001 0.000 0.260 107 R C -0.300 176.071 176.300 0.119 0.000 1.032 107 R CA 0.507 56.698 56.100 0.151 0.000 0.693 107 R CB -2.134 28.240 30.300 0.123 0.000 1.134 107 R HN 0.722 nan 8.270 nan 0.000 0.433 108 A N -0.722 122.168 122.820 0.117 0.000 2.601 108 A HA 0.372 4.692 4.320 -0.001 0.000 0.291 108 A C 0.365 177.990 177.584 0.068 0.000 1.075 108 A CA -0.793 51.289 52.037 0.075 0.000 0.671 108 A CB 1.265 20.313 19.000 0.079 0.000 1.277 108 A HN 0.179 nan 8.150 nan 0.000 0.417 109 Q N -0.264 119.564 119.800 0.047 0.000 2.187 109 Q HA 0.043 4.383 4.340 -0.001 0.000 0.199 109 Q C -0.237 175.809 176.000 0.076 0.000 0.957 109 Q CA 1.343 57.186 55.803 0.068 0.000 0.857 109 Q CB 0.281 29.047 28.738 0.047 0.000 0.929 109 Q HN 0.705 nan 8.270 nan 0.000 0.453 110 D N -1.730 118.660 120.400 -0.017 0.000 2.692 110 D HA 0.398 5.037 4.640 -0.001 0.000 0.303 110 D C -1.729 174.416 176.300 -0.259 0.000 1.278 110 D CA -0.561 53.378 54.000 -0.102 0.000 0.852 110 D CB 1.281 42.096 40.800 0.024 0.000 1.375 110 D HN -0.106 nan 8.370 nan 0.000 0.453 111 L N 0.899 121.904 121.223 -0.364 0.000 2.346 111 L HA 0.708 5.047 4.340 -0.001 0.000 0.276 111 L C 1.099 177.913 176.870 -0.093 0.000 1.006 111 L CA -0.876 53.808 54.840 -0.259 0.000 0.817 111 L CB 1.966 43.761 42.059 -0.439 0.000 1.272 111 L HN 0.437 nan 8.230 nan 0.000 0.421 112 G N 0.385 109.170 108.800 -0.025 0.000 2.616 112 G HA2 0.111 4.070 3.960 -0.001 0.000 0.268 112 G HA3 0.111 4.070 3.960 -0.001 0.000 0.268 112 G C 0.603 175.505 174.900 0.002 0.000 1.213 112 G CA -0.157 44.946 45.100 0.005 0.000 0.926 112 G HN 0.790 nan 8.290 nan 0.000 0.523 113 E N 0.004 120.211 120.200 0.012 0.000 2.070 113 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 113 E C 1.482 178.088 176.600 0.010 0.000 1.004 113 E CA 1.892 58.298 56.400 0.010 0.000 0.805 113 E CB 0.034 29.741 29.700 0.013 0.000 0.744 113 E HN 0.453 nan 8.360 nan 0.000 0.451 114 N N 0.997 119.708 118.700 0.017 0.000 2.238 114 N HA 0.075 4.814 4.740 -0.001 0.000 0.222 114 N C -0.748 174.783 175.510 0.036 0.000 1.133 114 N CA -0.012 53.050 53.050 0.021 0.000 0.854 114 N CB 0.306 38.805 38.487 0.020 0.000 1.041 114 N HN 0.149 nan 8.380 nan 0.000 0.510 118 T N 0.160 114.745 114.554 0.052 0.000 3.148 118 T HA 0.141 4.490 4.350 -0.001 0.000 0.253 118 T C 0.838 175.578 174.700 0.067 0.000 1.134 118 T CA -0.223 61.912 62.100 0.058 0.000 1.051 118 T CB -0.280 68.630 68.868 0.070 0.000 0.959 118 T HN -0.031 nan 8.240 nan 0.000 0.525 119 L N 2.553 123.809 121.223 0.055 0.000 2.540 119 L HA 0.425 4.764 4.340 -0.001 0.000 0.276 119 L C -0.018 176.859 176.870 0.012 0.000 1.212 119 L CA 0.351 55.208 54.840 0.030 0.000 0.893 119 L CB 0.524 42.571 42.059 -0.019 0.000 1.138 119 L HN 0.223 nan 8.230 nan 0.000 0.491 120 S N 4.099 119.802 115.700 0.006 0.000 2.672 120 S HA 0.733 5.203 4.470 -0.001 0.000 0.291 120 S C -1.180 173.418 174.600 -0.002 0.000 1.145 120 S CA -0.643 57.561 58.200 0.006 0.000 1.013 120 S CB 1.011 64.219 63.200 0.013 0.000 1.017 120 S HN 0.455 nan 8.310 nan 0.000 0.487 121 V N 6.069 125.989 119.914 0.010 0.000 2.495 121 V HA 0.696 4.815 4.120 -0.001 0.000 0.298 121 V C -0.277 175.871 176.094 0.090 0.000 1.031 121 V CA -0.739 61.582 62.300 0.035 0.000 0.871 121 V CB 1.619 33.450 31.823 0.014 0.000 0.988 121 V HN 0.895 nan 8.190 nan 0.000 0.432 122 K N 2.857 123.343 120.400 0.142 0.000 2.512 122 K HA 0.532 4.851 4.320 -0.001 0.000 0.263 122 K C -0.921 175.836 176.600 0.261 0.000 0.966 122 K CA -0.871 55.521 56.287 0.173 0.000 0.851 122 K CB 2.324 34.879 32.500 0.092 0.000 1.395 122 K HN 0.752 nan 8.250 nan 0.000 0.440 123 H N 2.734 121.874 119.070 0.118 0.000 2.652 123 H HA 0.158 4.713 4.556 -0.001 0.000 0.349 123 H C -0.194 175.061 175.328 -0.123 0.000 1.099 123 H CA -0.097 55.862 56.048 -0.147 0.000 1.417 123 H CB 0.972 30.621 29.762 -0.189 0.000 1.457 123 H HN 0.634 nan 8.280 nan 0.000 0.568 124 L N 3.222 124.018 121.223 -0.711 0.000 2.416 124 L HA 0.111 4.451 4.340 -0.001 0.000 0.188 124 L C -0.059 176.402 176.870 -0.681 0.000 1.145 124 L CA 0.368 54.921 54.840 -0.479 0.000 0.826 124 L CB 0.080 42.005 42.059 -0.223 0.000 1.064 124 L HN 0.714 nan 8.230 nan 0.000 0.490 125 N N -2.982 115.269 118.700 -0.750 0.000 2.815 125 N HA 0.201 4.941 4.740 -0.001 0.000 0.253 125 N C -1.157 174.315 175.510 -0.064 0.000 1.202 125 N CA -0.579 52.258 53.050 -0.355 0.000 0.925 125 N CB 1.339 39.745 38.487 -0.134 0.000 1.622 125 N HN 0.026 nan 8.380 nan 0.000 0.497 126 D N 0.265 120.745 120.400 0.133 0.000 3.771 126 D HA -0.262 4.377 4.640 -0.001 0.000 0.145 126 D C -0.292 176.144 176.300 0.227 0.000 0.892 126 D CA 1.354 55.467 54.000 0.189 0.000 1.080 126 D CB -0.740 40.170 40.800 0.184 0.000 0.498 126 D HN 0.772 nan 8.370 nan 0.000 0.499 127 N N 0.285 119.064 118.700 0.131 0.000 2.251 127 N HA 0.107 4.846 4.740 -0.001 0.000 0.217 127 N C -0.462 175.042 175.510 -0.010 0.000 1.124 127 N CA 0.050 53.161 53.050 0.102 0.000 0.843 127 N CB 0.037 38.555 38.487 0.051 0.000 1.024 127 N HN 0.276 nan 8.380 nan 0.000 0.501 128 W N 0.628 121.897 121.300 -0.051 0.000 2.365 128 W HA 0.358 5.017 4.660 -0.001 0.000 0.316 128 W C -0.251 176.097 176.519 -0.286 0.000 1.164 128 W CA -0.400 56.915 57.345 -0.050 0.000 1.204 128 W CB 0.533 29.944 29.460 -0.081 0.000 1.213 128 W HN -0.061 nan 8.180 nan 0.000 0.539 129 Y N 0.686 121.143 120.300 0.261 0.000 2.545 129 Y HA 0.285 4.834 4.550 -0.001 0.000 0.348 129 Y C -0.276 175.715 175.900 0.151 0.000 1.002 129 Y CA -1.713 56.486 58.100 0.165 0.000 1.039 129 Y CB 1.909 40.450 38.460 0.135 0.000 1.271 129 Y HN 0.322 nan 8.280 nan 0.000 0.467 130 E N 1.674 122.007 120.200 0.222 0.000 2.133 130 E HA 0.549 4.898 4.350 -0.001 0.000 0.274 130 E C -1.656 174.990 176.600 0.076 0.000 0.930 130 E CA -0.589 55.888 56.400 0.127 0.000 0.770 130 E CB 1.163 30.900 29.700 0.062 0.000 1.104 130 E HN 0.469 nan 8.360 nan 0.000 0.403 131 V N 5.534 125.459 119.914 0.018 0.000 2.383 131 V HA 0.270 4.390 4.120 -0.001 0.000 0.275 131 V C -0.180 175.881 176.094 -0.054 0.000 1.036 131 V CA -0.710 61.516 62.300 -0.123 0.000 0.889 131 V CB 1.094 32.653 31.823 -0.440 0.000 0.985 131 V HN 0.634 nan 8.190 nan 0.000 0.459 132 N N 4.602 123.288 118.700 -0.024 0.000 2.342 132 N HA 0.637 5.376 4.740 -0.001 0.000 0.293 132 N C -1.106 174.462 175.510 0.097 0.000 1.026 132 N CA -0.358 52.702 53.050 0.018 0.000 0.857 132 N CB 2.593 41.080 38.487 -0.000 0.000 1.256 132 N HN 0.785 nan 8.380 nan 0.000 0.484 133 Y N -1.918 118.341 120.300 -0.069 0.000 2.624 133 Y HA 0.476 5.025 4.550 -0.001 0.000 0.334 133 Y C -1.258 174.622 175.900 -0.034 0.000 1.155 133 Y CA -0.916 57.153 58.100 -0.053 0.000 1.046 133 Y CB 0.806 39.231 38.460 -0.059 0.000 1.316 133 Y HN 0.179 nan 8.280 nan 0.000 0.457 134 T N 2.803 117.271 114.554 -0.144 0.000 2.738 134 T HA 0.338 4.687 4.350 -0.001 0.000 0.298 134 T C -0.240 174.346 174.700 -0.190 0.000 0.962 134 T CA -0.409 61.560 62.100 -0.218 0.000 0.972 134 T CB 0.588 69.416 68.868 -0.067 0.000 0.928 134 T HN 0.732 nan 8.240 nan 0.000 0.474 135 S N 2.843 118.313 115.700 -0.383 0.000 2.549 135 S HA 0.432 4.901 4.470 -0.001 0.000 0.279 135 S C 1.148 175.739 174.600 -0.014 0.000 1.321 135 S CA 0.070 58.206 58.200 -0.107 0.000 1.054 135 S CB -0.190 62.920 63.200 -0.150 0.000 0.899 135 S HN 1.244 nan 8.310 nan 0.000 0.497 136 A N 2.342 125.190 122.820 0.047 0.000 2.745 136 A HA -0.184 4.135 4.320 -0.001 0.000 0.296 136 A C 0.367 177.972 177.584 0.035 0.000 1.500 136 A CA 1.267 53.335 52.037 0.051 0.000 0.766 136 A CB -2.136 16.911 19.000 0.078 0.000 1.030 136 A HN 0.969 nan 8.150 nan 0.000 0.489 137 K N -0.045 120.374 120.400 0.031 0.000 2.511 137 K HA 0.377 4.696 4.320 -0.001 0.000 0.280 137 K C 1.612 178.219 176.600 0.012 0.000 1.008 137 K CA 1.806 58.103 56.287 0.017 0.000 1.050 137 K CB -0.232 32.286 32.500 0.030 0.000 0.889 137 K HN 1.878 nan 8.250 nan 0.000 0.484 138 G N 2.193 110.992 108.800 -0.002 0.000 2.299 138 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.237 138 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.237 138 G C 0.205 175.093 174.900 -0.020 0.000 1.027 138 G CA 0.528 45.623 45.100 -0.009 0.000 0.619 138 G HN 1.128 nan 8.290 nan 0.000 0.513 139 S N 0.525 116.218 115.700 -0.012 0.000 2.624 139 S HA 0.465 4.935 4.470 -0.001 0.000 0.263 139 S C 1.606 176.147 174.600 -0.099 0.000 1.287 139 S CA 0.682 58.862 58.200 -0.034 0.000 0.990 139 S CB 1.272 64.491 63.200 0.031 0.000 0.950 139 S HN 1.038 nan 8.310 nan 0.000 0.561 140 Q N -0.106 119.557 119.800 -0.229 0.000 2.291 140 Q HA -0.146 4.193 4.340 -0.001 0.000 0.206 140 Q C 0.200 175.957 176.000 -0.406 0.000 0.976 140 Q CA 1.521 57.100 55.803 -0.374 0.000 0.875 140 Q CB -0.676 27.727 28.738 -0.557 0.000 0.927 140 Q HN 0.884 nan 8.270 nan 0.000 0.450 141 Y N 2.369 122.660 120.300 -0.015 0.000 2.625 141 Y HA 0.203 4.753 4.550 -0.000 0.000 0.285 141 Y C -0.112 175.772 175.900 -0.027 0.000 1.168 141 Y CA -0.896 57.193 58.100 -0.019 0.000 1.250 141 Y CB -0.254 38.197 38.460 -0.014 0.000 1.130 141 Y HN 0.271 nan 8.280 nan 0.000 0.526 142 E N 1.540 121.770 120.200 0.050 0.000 2.414 142 E HA 0.141 4.490 4.350 -0.001 0.000 0.263 142 E C -0.135 176.460 176.600 -0.007 0.000 1.000 142 E CA -0.535 55.874 56.400 0.015 0.000 0.914 142 E CB 0.949 30.641 29.700 -0.013 0.000 0.948 142 E HN 0.300 nan 8.360 nan 0.000 0.444 143 R N 2.449 122.922 120.500 -0.045 0.000 2.514 143 R HA 0.468 4.807 4.340 -0.001 0.000 0.296 143 R C -1.349 174.859 176.300 -0.153 0.000 1.012 143 R CA -0.510 55.546 56.100 -0.074 0.000 0.897 143 R CB 1.699 31.965 30.300 -0.057 0.000 1.184 143 R HN 0.701 nan 8.270 nan 0.000 0.440 144 A N 3.691 126.431 122.820 -0.134 0.000 2.450 144 A HA 0.411 4.731 4.320 -0.001 0.000 0.255 144 A C -0.444 177.017 177.584 -0.205 0.000 1.096 144 A CA -0.240 51.695 52.037 -0.171 0.000 0.778 144 A CB 0.694 19.632 19.000 -0.104 0.000 1.031 144 A HN 0.442 nan 8.150 nan 0.000 0.494 145 V N 2.319 122.045 119.914 -0.314 0.000 2.555 145 V HA 0.583 4.702 4.120 -0.001 0.000 0.302 145 V C 0.149 176.170 176.094 -0.121 0.000 1.038 145 V CA -0.365 61.781 62.300 -0.256 0.000 0.887 145 V CB 1.907 33.447 31.823 -0.471 0.000 0.991 145 V HN 0.851 nan 8.190 nan 0.000 0.434 146 S N 4.960 120.636 115.700 -0.041 0.000 2.756 146 S HA 0.677 5.147 4.470 -0.001 0.000 0.303 146 S C -0.702 173.921 174.600 0.038 0.000 1.135 146 S CA -0.296 57.903 58.200 -0.002 0.000 1.066 146 S CB 0.961 64.151 63.200 -0.016 0.000 1.008 146 S HN 0.548 nan 8.310 nan 0.000 0.482 147 I N 4.836 125.448 120.570 0.069 0.000 2.382 147 I HA 0.363 4.533 4.170 -0.001 0.000 0.285 147 I C -2.565 173.644 176.117 0.152 0.000 1.007 147 I CA -2.330 59.044 61.300 0.123 0.000 1.142 147 I CB 1.875 39.980 38.000 0.175 0.000 1.289 147 I HN 0.289 nan 8.210 nan 0.000 0.453 148 P HA 0.195 nan 4.420 nan 0.000 0.281 148 P C -0.844 176.760 177.300 0.506 0.000 1.252 148 P CA -0.319 62.959 63.100 0.298 0.000 0.778 148 P CB 1.001 32.775 31.700 0.123 0.000 0.895 149 V N 1.516 121.731 119.914 0.502 0.000 2.656 149 V HA 0.623 4.743 4.120 -0.001 0.000 0.307 149 V C -0.369 175.756 176.094 0.051 0.000 1.051 149 V CA -1.125 61.358 62.300 0.305 0.000 0.893 149 V CB 2.275 34.245 31.823 0.245 0.000 0.999 149 V HN 0.351 nan 8.190 nan 0.000 0.426 150 R N 2.856 123.064 120.500 -0.485 0.000 2.346 150 R HA 0.789 5.128 4.340 -0.001 0.000 0.311 150 R C -1.274 174.840 176.300 -0.309 0.000 0.983 150 R CA -0.478 55.118 56.100 -0.840 0.000 0.880 150 R CB 1.914 31.295 30.300 -1.530 0.000 1.100 150 R HN 0.787 nan 8.270 nan 0.000 0.453 151 V N 4.759 124.601 119.914 -0.118 0.000 2.547 151 V HA 0.443 4.562 4.120 -0.001 0.000 0.299 151 V C -0.424 175.673 176.094 0.005 0.000 1.040 151 V CA -0.653 61.638 62.300 -0.014 0.000 0.913 151 V CB 1.726 33.569 31.823 0.033 0.000 0.992 151 V HN 0.536 nan 8.190 nan 0.000 0.449 152 V N 4.217 124.137 119.914 0.010 0.000 2.823 152 V HA 0.577 4.697 4.120 -0.001 0.000 0.312 152 V C -0.636 175.452 176.094 -0.009 0.000 1.072 152 V CA -0.652 61.645 62.300 -0.004 0.000 0.937 152 V CB 2.206 34.002 31.823 -0.045 0.000 1.013 152 V HN 0.940 nan 8.190 nan 0.000 0.430 153 N N 4.534 123.194 118.700 -0.067 0.000 2.424 153 N HA 0.412 5.151 4.740 -0.001 0.000 0.271 153 N C -1.349 174.057 175.510 -0.174 0.000 0.985 153 N CA -0.157 52.754 53.050 -0.231 0.000 0.921 153 N CB 1.777 40.075 38.487 -0.316 0.000 1.149 153 N HN 0.459 nan 8.380 nan 0.000 0.492 154 V N 4.062 123.868 119.914 -0.180 0.000 2.284 154 V HA 0.188 4.308 4.120 -0.001 0.000 0.274 154 V C -0.431 175.580 176.094 -0.138 0.000 1.023 154 V CA -0.673 61.551 62.300 -0.128 0.000 0.808 154 V CB 0.768 32.531 31.823 -0.099 0.000 1.035 154 V HN 0.697 nan 8.190 nan 0.000 0.445 155 D N 4.436 124.762 120.400 -0.123 0.000 2.708 155 D HA -0.200 4.440 4.640 -0.001 0.000 0.236 155 D C 1.344 177.564 176.300 -0.133 0.000 1.146 155 D CA 1.674 55.609 54.000 -0.108 0.000 0.662 155 D CB -1.132 39.620 40.800 -0.080 0.000 1.059 155 D HN 1.250 nan 8.370 nan 0.000 0.428 156 G N -0.674 108.006 108.800 -0.199 0.000 2.241 156 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.244 156 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.244 156 G C 0.276 174.979 174.900 -0.328 0.000 0.998 156 G CA 0.560 45.514 45.100 -0.243 0.000 0.621 156 G HN 0.565 nan 8.290 nan 0.000 0.519 157 Q N 0.500 120.140 119.800 -0.267 0.000 2.288 157 Q HA 0.618 4.958 4.340 -0.001 0.000 0.258 157 Q C -0.655 175.174 176.000 -0.284 0.000 0.957 157 Q CA -0.522 55.160 55.803 -0.201 0.000 0.919 157 Q CB 0.215 28.874 28.738 -0.131 0.000 1.185 157 Q HN 0.361 nan 8.270 nan 0.000 0.408 158 Y N 3.831 124.111 120.300 -0.033 0.000 2.313 158 Y HA 0.471 5.020 4.550 -0.001 0.000 0.332 158 Y C -0.353 175.528 175.900 -0.032 0.000 1.071 158 Y CA -0.330 57.750 58.100 -0.033 0.000 1.169 158 Y CB 0.783 39.226 38.460 -0.029 0.000 1.192 158 Y HN 0.480 nan 8.280 nan 0.000 0.487 159 L N 4.379 125.651 121.223 0.081 0.000 2.388 159 L HA 0.532 4.871 4.340 -0.001 0.000 0.264 159 L C -0.849 176.005 176.870 -0.027 0.000 0.998 159 L CA -0.891 53.952 54.840 0.005 0.000 0.817 159 L CB 2.365 44.393 42.059 -0.052 0.000 1.338 159 L HN 0.493 nan 8.230 nan 0.000 0.414 160 I N 2.182 122.700 120.570 -0.087 0.000 2.396 160 I HA 0.070 4.239 4.170 -0.001 0.000 0.289 160 I C 0.305 176.348 176.117 -0.124 0.000 1.056 160 I CA 0.095 61.324 61.300 -0.118 0.000 1.365 160 I CB 0.863 38.759 38.000 -0.173 0.000 1.407 160 I HN 0.706 nan 8.210 nan 0.000 0.509 161 D N 3.180 123.507 120.400 -0.121 0.000 2.398 161 D HA 0.123 4.762 4.640 -0.001 0.000 0.210 161 D C -0.107 176.139 176.300 -0.090 0.000 1.094 161 D CA 0.119 54.057 54.000 -0.103 0.000 0.839 161 D CB 0.452 41.197 40.800 -0.091 0.000 0.963 161 D HN 0.404 nan 8.370 nan 0.000 0.506 162 D N -0.146 120.187 120.400 -0.111 0.000 2.706 162 D HA 0.370 5.009 4.640 -0.001 0.000 0.225 162 D C -1.244 175.081 176.300 0.042 0.000 1.241 162 D CA -0.688 53.295 54.000 -0.028 0.000 0.784 162 D CB 1.823 42.614 40.800 -0.016 0.000 1.521 162 D HN 0.150 nan 8.370 nan 0.000 0.461 163 I N -1.645 119.026 120.570 0.169 0.000 2.865 163 I HA 0.683 4.852 4.170 -0.001 0.000 0.302 163 I C -0.513 175.773 176.117 0.280 0.000 1.140 163 I CA -0.658 60.806 61.300 0.273 0.000 1.021 163 I CB 2.370 40.499 38.000 0.215 0.000 1.233 163 I HN 0.361 nan 8.210 nan 0.000 0.427 164 T N 3.136 117.857 114.554 0.278 0.000 3.247 164 T HA -0.082 4.267 4.350 -0.001 0.000 0.434 164 T C -1.835 172.938 174.700 0.121 0.000 0.770 164 T CA 0.202 62.393 62.100 0.151 0.000 2.236 164 T CB -1.893 67.046 68.868 0.118 0.000 1.678 164 T HN 0.787 nan 8.240 nan 0.000 0.645 165 P HA 0.000 nan 4.420 nan 0.000 0.216 165 P CA 0.000 63.128 63.100 0.046 0.000 0.800 165 P CB 0.000 31.623 31.700 -0.128 0.000 0.726