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 2xzm_1_T DATA FIRST_RESID 6 DATA SEQUENCE SFFTVKDVAA ADFIREYASH LKKANKLSIP EFTQWTTTSV ARELAPQDSD DATA SEQUENCE WVYIRTAALA RKVYLKPHTG ISTLKHIFGS NKDRGNLRNK HQACHGKILR DATA SEQUENCE WALKSLEDLK IIRKDKNSAT KKFSRVITKE GMTELNRIAT QIAIKQRQAK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.597 174.600 -0.004 0.000 1.055 6 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 6 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 7 F N 1.402 121.030 119.950 -0.536 0.000 2.690 7 F HA 0.747 5.274 4.527 -0.000 0.000 0.311 7 F C -2.736 172.627 175.800 -0.729 0.000 1.111 7 F CA -1.639 56.125 58.000 -0.394 0.000 1.003 7 F CB 1.129 40.020 39.000 -0.182 0.000 1.283 7 F HN 0.536 nan 8.300 nan 0.000 0.442 8 F N 2.408 121.860 119.950 -0.832 0.000 2.578 8 F HA 0.693 5.220 4.527 -0.000 0.000 0.311 8 F C 0.125 175.448 175.800 -0.796 0.000 1.094 8 F CA -0.837 56.701 58.000 -0.770 0.000 0.923 8 F CB 2.293 41.130 39.000 -0.272 0.000 1.230 8 F HN 0.468 nan 8.300 nan 0.000 0.450 9 T N 0.938 115.269 114.554 -0.371 0.000 2.897 9 T HA 0.249 4.599 4.350 -0.000 0.000 0.278 9 T C 1.378 176.091 174.700 0.022 0.000 0.981 9 T CA -0.405 61.633 62.100 -0.105 0.000 0.973 9 T CB 1.701 70.568 68.868 -0.002 0.000 1.092 9 T HN 0.619 nan 8.240 nan 0.000 0.543 10 V N 0.204 120.175 119.914 0.095 0.000 2.469 10 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 10 V C 1.886 177.981 176.094 0.001 0.000 1.064 10 V CA 1.520 63.826 62.300 0.010 0.000 1.066 10 V CB -0.877 30.934 31.823 -0.021 0.000 0.667 10 V HN 0.665 nan 8.190 nan 0.000 0.461 11 K N 0.724 121.134 120.400 0.017 0.000 2.442 11 K HA -0.049 4.271 4.320 -0.000 0.000 0.198 11 K C 1.373 177.972 176.600 -0.003 0.000 1.044 11 K CA 1.368 57.644 56.287 -0.017 0.000 0.948 11 K CB -0.288 32.191 32.500 -0.035 0.000 0.762 11 K HN 0.629 nan 8.250 nan 0.000 0.472 12 D N -0.205 120.202 120.400 0.012 0.000 2.368 12 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 12 D C -0.737 175.560 176.300 -0.004 0.000 1.112 12 D CA 0.265 54.279 54.000 0.024 0.000 0.834 12 D CB 0.809 41.667 40.800 0.097 0.000 0.953 12 D HN -0.162 nan 8.370 nan 0.000 0.505 13 V N 1.181 121.099 119.914 0.007 0.000 2.567 13 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 13 V C 0.009 176.133 176.094 0.050 0.000 1.047 13 V CA -1.459 60.856 62.300 0.025 0.000 0.880 13 V CB 1.702 33.564 31.823 0.066 0.000 1.009 13 V HN 0.097 nan 8.190 nan 0.000 0.429 14 A N 3.531 126.381 122.820 0.049 0.000 2.540 14 A HA 0.423 4.743 4.320 -0.000 0.000 0.264 14 A C 1.620 179.276 177.584 0.120 0.000 1.080 14 A CA 0.676 52.751 52.037 0.064 0.000 0.776 14 A CB 0.141 19.173 19.000 0.053 0.000 1.011 14 A HN 1.606 nan 8.150 nan 0.000 0.514 15 A N 3.250 126.145 122.820 0.125 0.000 2.070 15 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 15 A C 2.312 180.057 177.584 0.268 0.000 1.159 15 A CA 1.869 54.047 52.037 0.234 0.000 0.656 15 A CB -0.594 18.496 19.000 0.150 0.000 0.800 15 A HN 1.710 nan 8.150 nan 0.000 0.453 16 A N -0.169 122.750 122.820 0.166 0.000 1.978 16 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 16 A C 1.953 179.620 177.584 0.139 0.000 1.170 16 A CA 1.909 54.029 52.037 0.138 0.000 0.636 16 A CB -0.403 18.652 19.000 0.092 0.000 0.810 16 A HN 0.595 nan 8.150 nan 0.000 0.448 17 D N -1.398 119.090 120.400 0.147 0.000 2.162 17 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 17 D C 1.770 178.170 176.300 0.166 0.000 0.964 17 D CA 1.193 55.269 54.000 0.126 0.000 0.847 17 D CB -0.177 40.684 40.800 0.101 0.000 0.988 17 D HN 0.400 nan 8.370 nan 0.000 0.480 18 F N 1.788 121.789 119.950 0.083 0.000 2.102 18 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 18 F C 2.143 178.040 175.800 0.162 0.000 1.105 18 F CA 1.240 59.309 58.000 0.114 0.000 1.239 18 F CB -0.516 38.555 39.000 0.119 0.000 0.991 18 F HN -0.123 nan 8.300 nan 0.000 0.474 19 I N 0.481 121.137 120.570 0.144 0.000 2.361 19 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 19 I C 2.571 178.660 176.117 -0.047 0.000 1.133 19 I CA 1.209 62.511 61.300 0.004 0.000 1.413 19 I CB -0.631 37.503 38.000 0.224 0.000 1.073 19 I HN 0.140 nan 8.210 nan 0.000 0.424 20 R N 0.642 121.143 120.500 0.002 0.000 2.285 20 R HA -0.125 4.215 4.340 -0.000 0.000 0.213 20 R C 1.697 177.968 176.300 -0.048 0.000 1.068 20 R CA 0.941 57.039 56.100 -0.002 0.000 1.004 20 R CB 0.156 30.469 30.300 0.022 0.000 0.873 20 R HN 0.400 nan 8.270 nan 0.000 0.467 21 E N -0.972 119.166 120.200 -0.103 0.000 2.175 21 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 21 E C 1.380 177.959 176.600 -0.035 0.000 0.934 21 E CA 0.419 56.759 56.400 -0.100 0.000 0.870 21 E CB -0.272 29.381 29.700 -0.077 0.000 0.838 21 E HN 0.226 nan 8.360 nan 0.000 0.474 22 Y N 1.942 122.031 120.300 -0.352 0.000 2.373 22 Y HA 0.036 4.586 4.550 -0.000 0.000 0.293 22 Y C 2.087 177.956 175.900 -0.052 0.000 1.129 22 Y CA 0.593 58.569 58.100 -0.206 0.000 1.226 22 Y CB -0.591 37.551 38.460 -0.530 0.000 1.000 22 Y HN -0.023 nan 8.280 nan 0.000 0.549 23 A N -0.280 122.580 122.820 0.067 0.000 1.917 23 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 23 A C 2.506 180.155 177.584 0.109 0.000 1.182 23 A CA 2.701 54.781 52.037 0.071 0.000 0.633 23 A CB -1.084 17.940 19.000 0.041 0.000 0.819 23 A HN 0.535 nan 8.150 nan 0.000 0.448 24 S N -1.440 114.273 115.700 0.021 0.000 2.377 24 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 24 S C 1.794 176.400 174.600 0.011 0.000 1.030 24 S CA 0.915 59.086 58.200 -0.049 0.000 0.970 24 S CB -0.875 62.228 63.200 -0.162 0.000 0.830 24 S HN 0.657 nan 8.310 nan 0.000 0.473 25 H N 1.520 120.667 119.070 0.129 0.000 2.492 25 H HA 0.073 4.629 4.556 -0.000 0.000 0.296 25 H C 1.704 177.148 175.328 0.192 0.000 1.095 25 H CA 1.309 57.439 56.048 0.137 0.000 1.281 25 H CB -0.204 29.622 29.762 0.108 0.000 1.374 25 H HN 0.408 nan 8.280 nan 0.000 0.545 26 L N -0.284 121.146 121.223 0.345 0.000 2.477 26 L HA -0.015 4.325 4.340 -0.000 0.000 0.220 26 L C 2.318 179.401 176.870 0.354 0.000 1.106 26 L CA 0.217 55.226 54.840 0.282 0.000 0.851 26 L CB 0.154 42.316 42.059 0.172 0.000 0.994 26 L HN 0.039 nan 8.230 nan 0.000 0.462 27 K N 1.071 121.650 120.400 0.298 0.000 1.995 27 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 27 K C 2.083 178.742 176.600 0.099 0.000 1.041 27 K CA 1.286 57.672 56.287 0.164 0.000 0.942 27 K CB -0.078 32.347 32.500 -0.125 0.000 0.731 27 K HN 0.278 nan 8.250 nan 0.000 0.439 28 K N 0.738 121.168 120.400 0.050 0.000 2.103 28 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 28 K C 1.966 178.606 176.600 0.066 0.000 1.048 28 K CA 1.667 57.975 56.287 0.036 0.000 0.930 28 K CB -0.231 32.281 32.500 0.020 0.000 0.716 28 K HN 0.038 nan 8.250 nan 0.000 0.444 29 A N 2.336 125.218 122.820 0.102 0.000 2.123 29 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 29 A C 0.555 178.196 177.584 0.094 0.000 1.152 29 A CA 0.558 52.652 52.037 0.095 0.000 0.728 29 A CB -0.871 18.196 19.000 0.112 0.000 0.814 29 A HN 0.732 nan 8.150 nan 0.000 0.464 30 N N 0.003 118.785 118.700 0.137 0.000 2.704 30 N HA -0.279 4.461 4.740 -0.000 0.000 0.259 30 N C 0.350 175.903 175.510 0.072 0.000 0.957 30 N CA 1.467 54.605 53.050 0.146 0.000 0.804 30 N CB -1.864 36.700 38.487 0.129 0.000 0.917 30 N HN 0.653 nan 8.380 nan 0.000 0.545 31 K N -0.736 119.695 120.400 0.053 0.000 2.360 31 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 31 K C 1.322 177.920 176.600 -0.004 0.000 1.046 31 K CA 1.303 57.603 56.287 0.022 0.000 0.945 31 K CB -0.207 32.305 32.500 0.021 0.000 0.750 31 K HN 0.677 nan 8.250 nan 0.000 0.464 32 L N -1.829 119.377 121.223 -0.028 0.000 2.946 32 L HA 0.344 4.684 4.340 -0.000 0.000 0.189 32 L C 0.208 177.107 176.870 0.048 0.000 1.249 32 L CA -0.907 53.924 54.840 -0.015 0.000 1.098 32 L CB 0.345 42.342 42.059 -0.103 0.000 2.064 32 L HN -0.106 nan 8.230 nan 0.000 0.522 33 S N -1.419 114.353 115.700 0.121 0.000 2.828 33 S HA 0.345 4.815 4.470 -0.000 0.000 0.149 33 S C -0.519 174.048 174.600 -0.054 0.000 0.924 33 S CA -0.650 57.585 58.200 0.057 0.000 1.044 33 S CB -0.923 62.325 63.200 0.080 0.000 1.595 33 S HN 0.556 nan 8.310 nan 0.000 0.454 34 I N 2.279 122.740 120.570 -0.180 0.000 3.574 34 I HA -0.081 4.089 4.170 -0.000 0.000 0.322 34 I C -1.666 174.143 176.117 -0.513 0.000 1.258 34 I CA -0.295 60.760 61.300 -0.408 0.000 1.420 34 I CB -0.702 37.126 38.000 -0.287 0.000 1.430 34 I HN 0.358 nan 8.210 nan 0.000 0.497 35 P HA -0.144 nan 4.420 nan 0.000 0.274 35 P C 0.818 177.667 177.300 -0.751 0.000 1.248 35 P CA 0.061 62.663 63.100 -0.831 0.000 0.827 35 P CB 0.598 31.505 31.700 -1.322 0.000 0.972 36 E N 0.629 120.462 120.200 -0.610 0.000 2.001 36 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 36 E C 1.663 178.110 176.600 -0.254 0.000 0.994 36 E CA 1.727 57.944 56.400 -0.305 0.000 0.815 36 E CB -1.273 28.414 29.700 -0.021 0.000 0.770 36 E HN 0.481 nan 8.360 nan 0.000 0.453 37 F N 0.747 120.769 119.950 0.120 0.000 2.287 37 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 37 F C 1.814 177.756 175.800 0.236 0.000 1.069 37 F CA 1.328 59.440 58.000 0.186 0.000 1.372 37 F CB -1.706 37.327 39.000 0.055 0.000 1.056 37 F HN -0.068 nan 8.300 nan 0.000 0.523 38 T N 1.782 116.101 114.554 -0.392 0.000 2.443 38 T HA -0.315 4.035 4.350 -0.000 0.000 0.248 38 T C 1.914 176.805 174.700 0.318 0.000 1.247 38 T CA 1.998 64.115 62.100 0.029 0.000 1.261 38 T CB -0.930 67.706 68.868 -0.387 0.000 0.867 38 T HN 0.639 nan 8.240 nan 0.000 0.394 39 Q N 0.093 119.918 119.800 0.041 0.000 2.325 39 Q HA -0.187 4.153 4.340 -0.000 0.000 0.211 39 Q C 1.612 177.702 176.000 0.150 0.000 0.988 39 Q CA 1.469 57.313 55.803 0.068 0.000 0.887 39 Q CB -0.992 27.648 28.738 -0.163 0.000 0.915 39 Q HN 0.714 nan 8.270 nan 0.000 0.440 40 W N 2.972 124.318 121.300 0.077 0.000 3.378 40 W HA 0.001 4.661 4.660 0.000 0.000 0.314 40 W C -0.367 176.216 176.519 0.106 0.000 1.275 40 W CA 0.285 57.675 57.345 0.076 0.000 1.624 40 W CB -0.120 29.375 29.460 0.059 0.000 0.974 40 W HN -0.002 nan 8.180 nan 0.000 0.762 41 T N 1.165 116.004 114.554 0.475 0.000 0.626 41 T HA -0.235 4.115 4.350 -0.000 0.000 0.764 41 T C -0.177 174.661 174.700 0.229 0.000 0.991 41 T CA 1.240 63.522 62.100 0.305 0.000 4.028 41 T CB -0.798 68.237 68.868 0.279 0.000 2.274 41 T HN 0.238 nan 8.240 nan 0.000 0.391 42 T N 2.919 117.552 114.554 0.131 0.000 3.759 42 T HA 0.191 4.541 4.350 -0.000 0.000 0.220 42 T C 0.364 175.110 174.700 0.077 0.000 0.703 42 T CA -0.673 61.500 62.100 0.121 0.000 1.428 42 T CB 0.459 69.433 68.868 0.175 0.000 0.942 42 T HN 0.777 nan 8.240 nan 0.000 0.580 43 T N 3.213 117.740 114.554 -0.045 0.000 2.898 43 T HA 0.100 4.450 4.350 -0.000 0.000 0.331 43 T C 1.078 175.726 174.700 -0.086 0.000 1.085 43 T CA 0.162 62.172 62.100 -0.150 0.000 1.129 43 T CB 0.237 69.023 68.868 -0.137 0.000 1.054 43 T HN 0.685 nan 8.240 nan 0.000 0.540 44 S N 1.570 117.137 115.700 -0.220 0.000 2.510 44 S HA 0.434 4.904 4.470 -0.000 0.000 0.279 44 S C 0.974 175.132 174.600 -0.737 0.000 1.284 44 S CA -0.563 57.345 58.200 -0.486 0.000 1.059 44 S CB 0.238 63.339 63.200 -0.164 0.000 0.901 44 S HN 0.804 nan 8.310 nan 0.000 0.491 45 V N 0.979 119.840 119.914 -1.755 0.000 0.679 45 V HA -0.143 3.977 4.120 -0.000 0.000 0.092 45 V C 0.304 176.290 176.094 -0.179 0.000 0.960 45 V CA 0.911 62.819 62.300 -0.654 0.000 3.135 45 V CB -1.874 29.849 31.823 -0.167 0.000 0.293 45 V HN 2.160 nan 8.190 nan 0.000 0.254 46 A N 0.996 123.757 122.820 -0.098 0.000 2.579 46 A HA 0.787 5.107 4.320 -0.000 0.000 0.288 46 A C -0.513 177.049 177.584 -0.038 0.000 1.079 46 A CA -0.162 51.861 52.037 -0.024 0.000 0.889 46 A CB 1.178 20.179 19.000 0.001 0.000 1.439 46 A HN 0.643 nan 8.150 nan 0.000 0.399 47 R N 0.497 120.972 120.500 -0.040 0.000 3.270 47 R HA 0.524 4.864 4.340 -0.000 0.000 0.252 47 R C 0.114 176.396 176.300 -0.031 0.000 1.331 47 R CA -0.760 55.315 56.100 -0.041 0.000 1.028 47 R CB 0.708 30.973 30.300 -0.058 0.000 1.450 47 R HN 0.618 nan 8.270 nan 0.000 0.471 48 E N 0.508 120.688 120.200 -0.032 0.000 2.041 48 E HA 0.055 4.405 4.350 -0.000 0.000 0.202 48 E C 0.272 176.858 176.600 -0.024 0.000 0.945 48 E CA 0.214 56.600 56.400 -0.023 0.000 0.878 48 E CB -0.067 29.620 29.700 -0.021 0.000 0.886 48 E HN 0.061 nan 8.360 nan 0.000 0.487 49 L N 0.733 121.939 121.223 -0.029 0.000 2.399 49 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 49 L C -0.466 176.373 176.870 -0.052 0.000 1.089 49 L CA -0.274 54.549 54.840 -0.028 0.000 0.802 49 L CB 1.104 43.151 42.059 -0.020 0.000 1.180 49 L HN 0.124 nan 8.230 nan 0.000 0.454 50 A N 4.533 127.323 122.820 -0.050 0.000 2.386 50 A HA 0.506 4.826 4.320 -0.000 0.000 0.248 50 A C -2.243 175.261 177.584 -0.133 0.000 1.082 50 A CA -1.046 50.930 52.037 -0.101 0.000 0.789 50 A CB -1.062 17.907 19.000 -0.051 0.000 1.025 50 A HN 0.717 nan 8.150 nan 0.000 0.490 51 P HA -0.069 nan 4.420 nan 0.000 0.271 51 P C -0.132 177.145 177.300 -0.038 0.000 1.212 51 P CA 0.524 63.504 63.100 -0.201 0.000 0.788 51 P CB 0.528 31.957 31.700 -0.452 0.000 0.865 52 Q N -0.655 119.163 119.800 0.029 0.000 2.499 52 Q HA 0.033 4.373 4.340 -0.000 0.000 0.213 52 Q C 0.620 176.689 176.000 0.116 0.000 0.929 52 Q CA 0.087 55.926 55.803 0.061 0.000 0.904 52 Q CB 0.064 28.824 28.738 0.037 0.000 1.052 52 Q HN 0.557 nan 8.270 nan 0.000 0.589 53 D N 0.846 121.327 120.400 0.135 0.000 2.417 53 D HA -0.027 4.613 4.640 -0.000 0.000 0.250 53 D C 0.608 177.067 176.300 0.265 0.000 1.166 53 D CA 0.253 54.344 54.000 0.151 0.000 0.881 53 D CB 1.605 42.487 40.800 0.136 0.000 1.164 53 D HN 0.024 nan 8.370 nan 0.000 0.467 54 S N 2.821 118.622 115.700 0.169 0.000 2.383 54 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 54 S C 0.811 175.395 174.600 -0.028 0.000 1.026 54 S CA 0.790 59.078 58.200 0.147 0.000 0.981 54 S CB 0.101 63.312 63.200 0.019 0.000 0.818 54 S HN 0.530 nan 8.310 nan 0.000 0.472 55 D N 0.895 121.259 120.400 -0.059 0.000 2.344 55 D HA -0.003 4.637 4.640 -0.000 0.000 0.242 55 D C 1.206 177.507 176.300 0.002 0.000 1.159 55 D CA 0.106 54.012 54.000 -0.157 0.000 0.859 55 D CB -0.547 40.091 40.800 -0.271 0.000 0.925 55 D HN 0.794 nan 8.370 nan 0.000 0.510 56 W N 1.049 122.404 121.300 0.092 0.000 2.331 56 W HA -0.265 4.395 4.660 -0.000 0.000 0.291 56 W C 1.362 177.978 176.519 0.161 0.000 1.214 56 W CA 0.606 58.018 57.345 0.111 0.000 1.228 56 W CB -1.073 28.442 29.460 0.092 0.000 1.135 56 W HN -0.129 nan 8.180 nan 0.000 0.537 57 V N 0.993 120.502 119.914 -0.675 0.000 2.287 57 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 57 V C 2.247 178.369 176.094 0.046 0.000 1.053 57 V CA 2.287 64.351 62.300 -0.393 0.000 1.027 57 V CB -1.519 29.956 31.823 -0.581 0.000 0.646 57 V HN 0.215 nan 8.190 nan 0.000 0.447 58 Y N 0.037 120.273 120.300 -0.107 0.000 2.163 58 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 58 Y C 2.334 178.230 175.900 -0.006 0.000 1.136 58 Y CA 1.175 59.252 58.100 -0.037 0.000 1.147 58 Y CB -0.720 37.704 38.460 -0.061 0.000 0.987 58 Y HN 0.163 nan 8.280 nan 0.000 0.509 59 I N -0.760 119.937 120.570 0.211 0.000 2.163 59 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 59 I C 2.583 178.804 176.117 0.174 0.000 1.085 59 I CA 1.158 62.558 61.300 0.168 0.000 1.347 59 I CB -0.416 37.697 38.000 0.189 0.000 1.044 59 I HN 0.084 nan 8.210 nan 0.000 0.408 60 R N 0.922 121.560 120.500 0.229 0.000 2.082 60 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 60 R C 2.423 178.823 176.300 0.167 0.000 1.136 60 R CA 2.303 58.546 56.100 0.238 0.000 0.935 60 R CB -1.252 29.244 30.300 0.326 0.000 0.842 60 R HN 0.394 nan 8.270 nan 0.000 0.430 61 T N 1.056 115.686 114.554 0.127 0.000 2.674 61 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 61 T C 1.957 176.631 174.700 -0.042 0.000 1.039 61 T CA 1.506 63.624 62.100 0.030 0.000 1.150 61 T CB -0.523 68.320 68.868 -0.041 0.000 0.864 61 T HN 0.365 nan 8.240 nan 0.000 0.427 62 A N 1.940 124.706 122.820 -0.090 0.000 1.909 62 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 62 A C 2.643 180.273 177.584 0.076 0.000 1.223 62 A CA 2.568 54.495 52.037 -0.183 0.000 0.658 62 A CB -1.310 17.646 19.000 -0.074 0.000 0.831 62 A HN 0.609 nan 8.150 nan 0.000 0.462 63 A N -1.555 121.363 122.820 0.163 0.000 1.970 63 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 63 A C 2.008 179.711 177.584 0.197 0.000 1.170 63 A CA 1.354 53.540 52.037 0.249 0.000 0.645 63 A CB -0.465 18.666 19.000 0.218 0.000 0.816 63 A HN 0.722 nan 8.150 nan 0.000 0.447 64 L N -0.090 121.218 121.223 0.141 0.000 2.187 64 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 64 L C 2.485 179.422 176.870 0.112 0.000 1.100 64 L CA 1.945 56.854 54.840 0.114 0.000 0.765 64 L CB -0.639 41.471 42.059 0.084 0.000 0.904 64 L HN 0.354 nan 8.230 nan 0.000 0.437 65 A N -0.862 122.034 122.820 0.127 0.000 1.897 65 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 65 A C 2.493 180.212 177.584 0.225 0.000 1.181 65 A CA 1.161 53.300 52.037 0.170 0.000 0.620 65 A CB -0.567 18.563 19.000 0.217 0.000 0.821 65 A HN 0.394 nan 8.150 nan 0.000 0.443 66 R N 0.394 121.050 120.500 0.260 0.000 2.081 66 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 66 R C 1.923 178.304 176.300 0.136 0.000 1.131 66 R CA 1.887 58.084 56.100 0.161 0.000 0.960 66 R CB -0.325 30.066 30.300 0.152 0.000 0.856 66 R HN 0.573 nan 8.270 nan 0.000 0.436 67 K N -0.268 120.211 120.400 0.133 0.000 2.002 67 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 67 K C 2.035 178.684 176.600 0.081 0.000 1.048 67 K CA 1.624 57.969 56.287 0.097 0.000 0.930 67 K CB -0.131 32.434 32.500 0.107 0.000 0.714 67 K HN 0.018 nan 8.250 nan 0.000 0.438 68 V N 0.686 120.658 119.914 0.097 0.000 2.626 68 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 68 V C 1.999 178.153 176.094 0.101 0.000 1.067 68 V CA 1.359 63.705 62.300 0.076 0.000 1.081 68 V CB -0.657 31.206 31.823 0.067 0.000 0.686 68 V HN 0.297 nan 8.190 nan 0.000 0.468 69 Y N 0.112 120.413 120.300 0.001 0.000 2.509 69 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 69 Y C 1.740 177.627 175.900 -0.022 0.000 1.133 69 Y CA 1.060 59.152 58.100 -0.013 0.000 1.283 69 Y CB -0.017 38.431 38.460 -0.021 0.000 1.001 69 Y HN 0.213 nan 8.280 nan 0.000 0.555 70 L N -0.764 120.371 121.223 -0.147 0.000 2.445 70 L HA 0.179 4.519 4.340 -0.000 0.000 0.207 70 L C 0.662 177.466 176.870 -0.110 0.000 1.053 70 L CA 0.380 55.084 54.840 -0.226 0.000 0.841 70 L CB 0.117 42.083 42.059 -0.154 0.000 1.074 70 L HN -0.300 nan 8.230 nan 0.000 0.479 71 K N 1.985 122.362 120.400 -0.038 0.000 2.459 71 K HA 0.280 4.600 4.320 -0.000 0.000 0.218 71 K C -2.437 174.166 176.600 0.005 0.000 1.067 71 K CA -1.753 54.532 56.287 -0.003 0.000 1.045 71 K CB 0.818 33.333 32.500 0.025 0.000 1.623 71 K HN -0.048 nan 8.250 nan 0.000 0.509 72 P HA -0.024 nan 4.420 nan 0.000 0.271 72 P C -0.282 176.974 177.300 -0.074 0.000 1.216 72 P CA 0.479 63.500 63.100 -0.133 0.000 0.771 72 P CB 0.594 32.174 31.700 -0.199 0.000 0.864 73 H N -2.137 116.954 119.070 0.036 0.000 3.628 73 H HA -0.095 4.461 4.556 -0.000 0.000 0.173 73 H C 0.012 175.366 175.328 0.044 0.000 0.941 73 H CA 0.850 56.922 56.048 0.040 0.000 1.224 73 H CB -2.438 27.345 29.762 0.034 0.000 0.992 73 H HN 0.394 nan 8.280 nan 0.000 0.383 74 T N 1.118 115.746 114.554 0.122 0.000 2.903 74 T HA 0.411 4.761 4.350 -0.000 0.000 0.314 74 T C 1.320 176.077 174.700 0.095 0.000 1.078 74 T CA 0.658 62.819 62.100 0.101 0.000 1.114 74 T CB 1.571 70.488 68.868 0.081 0.000 0.987 74 T HN 0.491 nan 8.240 nan 0.000 0.548 75 G N 0.261 109.115 108.800 0.090 0.000 2.597 75 G HA2 0.548 4.508 3.960 -0.000 0.000 0.317 75 G HA3 0.548 4.508 3.960 -0.000 0.000 0.317 75 G C 0.945 175.883 174.900 0.063 0.000 1.230 75 G CA -1.004 44.143 45.100 0.079 0.000 0.996 75 G HN 0.678 nan 8.290 nan 0.000 0.490 76 I N 0.602 121.201 120.570 0.049 0.000 2.069 76 I HA -0.248 3.922 4.170 -0.000 0.000 0.237 76 I C 3.065 179.185 176.117 0.005 0.000 1.053 76 I CA 2.236 63.552 61.300 0.026 0.000 1.311 76 I CB -0.473 37.538 38.000 0.019 0.000 1.030 76 I HN 0.521 nan 8.210 nan 0.000 0.398 77 S N -0.645 115.059 115.700 0.006 0.000 2.465 77 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 77 S C 1.846 176.468 174.600 0.036 0.000 1.000 77 S CA 1.721 59.910 58.200 -0.019 0.000 0.964 77 S CB -0.903 62.302 63.200 0.009 0.000 0.763 77 S HN 0.466 nan 8.310 nan 0.000 0.512 78 T N 2.433 117.045 114.554 0.097 0.000 2.901 78 T HA 0.272 4.622 4.350 -0.000 0.000 0.252 78 T C 1.660 176.458 174.700 0.163 0.000 1.035 78 T CA 0.947 63.150 62.100 0.172 0.000 1.142 78 T CB -0.396 68.553 68.868 0.134 0.000 0.869 78 T HN 0.288 nan 8.240 nan 0.000 0.442 79 L N 1.122 122.406 121.223 0.101 0.000 2.079 79 L HA -0.058 4.281 4.340 -0.000 0.000 0.210 79 L C 2.592 179.493 176.870 0.052 0.000 1.081 79 L CA 1.323 56.223 54.840 0.100 0.000 0.752 79 L CB -0.489 41.612 42.059 0.070 0.000 0.896 79 L HN 0.144 nan 8.230 nan 0.000 0.433 80 K N -0.944 119.419 120.400 -0.061 0.000 2.074 80 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 80 K C 2.232 178.682 176.600 -0.250 0.000 1.048 80 K CA 1.465 57.579 56.287 -0.289 0.000 0.926 80 K CB -0.052 32.288 32.500 -0.267 0.000 0.713 80 K HN 0.406 nan 8.250 nan 0.000 0.444 81 H N 0.156 119.297 119.070 0.119 0.000 2.294 81 H HA 0.027 4.583 4.556 -0.000 0.000 0.306 81 H C 2.171 177.807 175.328 0.514 0.000 1.065 81 H CA 1.221 57.489 56.048 0.368 0.000 1.343 81 H CB -0.238 29.689 29.762 0.275 0.000 1.396 81 H HN 0.138 nan 8.280 nan 0.000 0.506 82 I N 2.244 123.090 120.570 0.460 0.000 2.597 82 I HA -0.302 3.868 4.170 -0.000 0.000 0.262 82 I C 2.213 178.563 176.117 0.388 0.000 1.194 82 I CA 0.911 62.413 61.300 0.336 0.000 1.437 82 I CB -0.410 37.720 38.000 0.216 0.000 1.096 82 I HN 0.153 nan 8.210 nan 0.000 0.451 83 F N 1.622 121.648 119.950 0.127 0.000 2.325 83 F HA 0.255 4.782 4.527 -0.000 0.000 0.299 83 F C 1.206 177.064 175.800 0.096 0.000 1.090 83 F CA -0.022 58.036 58.000 0.097 0.000 1.392 83 F CB -1.534 37.511 39.000 0.075 0.000 1.053 83 F HN 0.016 nan 8.300 nan 0.000 0.521 84 G N 0.781 109.377 108.800 -0.341 0.000 3.110 84 G HA2 0.146 4.106 3.960 -0.000 0.000 0.506 84 G HA3 0.146 4.106 3.960 -0.000 0.000 0.506 84 G C -0.628 173.775 174.900 -0.829 0.000 1.077 84 G CA -0.046 44.815 45.100 -0.399 0.000 0.960 84 G HN 0.723 nan 8.290 nan 0.000 0.434 85 S N 1.254 116.581 115.700 -0.621 0.000 2.575 85 S HA 0.722 5.192 4.470 -0.000 0.000 0.278 85 S C -0.526 173.939 174.600 -0.224 0.000 1.139 85 S CA -0.805 57.109 58.200 -0.477 0.000 0.954 85 S CB 1.570 64.490 63.200 -0.468 0.000 1.054 85 S HN 0.834 nan 8.310 nan 0.000 0.483 86 N N 2.584 121.206 118.700 -0.131 0.000 2.370 86 N HA 0.440 5.180 4.740 -0.000 0.000 0.303 86 N C -1.303 174.174 175.510 -0.055 0.000 1.103 86 N CA -0.529 52.486 53.050 -0.059 0.000 0.848 86 N CB 1.729 40.202 38.487 -0.024 0.000 1.235 86 N HN 0.706 nan 8.380 nan 0.000 0.496 87 K N 1.577 121.957 120.400 -0.032 0.000 2.394 87 K HA 0.209 4.529 4.320 -0.000 0.000 0.260 87 K C -1.121 175.472 176.600 -0.012 0.000 0.967 87 K CA -0.617 55.655 56.287 -0.025 0.000 0.855 87 K CB 0.787 33.274 32.500 -0.021 0.000 1.101 87 K HN 0.298 nan 8.250 nan 0.000 0.433 88 D N 4.514 124.906 120.400 -0.014 0.000 2.455 88 D HA 0.063 4.703 4.640 -0.000 0.000 0.234 88 D C 0.260 176.557 176.300 -0.006 0.000 1.224 88 D CA 0.057 54.052 54.000 -0.008 0.000 0.999 88 D CB 0.545 41.339 40.800 -0.010 0.000 1.072 88 D HN 0.572 nan 8.370 nan 0.000 0.514 89 R N 1.414 121.913 120.500 -0.002 0.000 2.339 89 R HA 0.129 4.469 4.340 -0.000 0.000 0.199 89 R C 1.598 177.898 176.300 -0.000 0.000 1.018 89 R CA 0.350 56.450 56.100 0.000 0.000 1.036 89 R CB 0.180 30.483 30.300 0.004 0.000 0.899 89 R HN 0.542 nan 8.270 nan 0.000 0.473 90 G N 0.986 109.786 108.800 -0.001 0.000 3.299 90 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.251 90 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.251 90 G C 0.389 175.289 174.900 0.000 0.000 1.741 90 G CA 0.132 45.231 45.100 -0.001 0.000 1.151 90 G HN 0.296 nan 8.290 nan 0.000 0.561 91 N N 0.931 119.631 118.700 0.001 0.000 2.148 91 N HA 0.185 4.925 4.740 -0.000 0.000 0.186 91 N C 1.262 176.774 175.510 0.003 0.000 1.031 91 N CA 0.771 53.822 53.050 0.002 0.000 0.848 91 N CB -0.246 38.242 38.487 0.002 0.000 1.005 91 N HN 0.515 nan 8.380 nan 0.000 0.427 92 L N 2.380 123.605 121.223 0.004 0.000 2.455 92 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 92 L C 0.568 177.441 176.870 0.006 0.000 1.174 92 L CA -0.234 54.609 54.840 0.006 0.000 0.869 92 L CB 0.399 42.462 42.059 0.007 0.000 1.130 92 L HN 0.171 nan 8.230 nan 0.000 0.474 93 R N 2.086 122.591 120.500 0.007 0.000 2.950 93 R HA -0.079 4.261 4.340 -0.000 0.000 0.277 93 R C -0.135 176.171 176.300 0.011 0.000 0.984 93 R CA 0.013 56.118 56.100 0.008 0.000 1.163 93 R CB -0.119 30.187 30.300 0.010 0.000 1.094 93 R HN 0.507 nan 8.270 nan 0.000 0.482 94 N N 1.198 119.905 118.700 0.012 0.000 2.488 94 N HA 0.148 4.888 4.740 -0.000 0.000 0.274 94 N C -0.631 174.896 175.510 0.028 0.000 1.111 94 N CA -0.015 53.044 53.050 0.014 0.000 0.974 94 N CB 0.801 39.294 38.487 0.010 0.000 1.089 94 N HN 0.203 nan 8.380 nan 0.000 0.465 95 K N 0.605 121.025 120.400 0.033 0.000 2.221 95 K HA 0.237 4.557 4.320 -0.000 0.000 0.243 95 K C -0.444 176.202 176.600 0.077 0.000 0.968 95 K CA -0.783 55.540 56.287 0.060 0.000 0.846 95 K CB 1.309 33.841 32.500 0.054 0.000 1.141 95 K HN 0.629 nan 8.250 nan 0.000 0.434 96 H N 0.797 119.891 119.070 0.039 0.000 2.732 96 H HA 0.168 4.724 4.556 -0.000 0.000 0.351 96 H C -0.751 174.640 175.328 0.106 0.000 1.090 96 H CA 0.373 56.457 56.048 0.059 0.000 1.431 96 H CB 0.963 30.759 29.762 0.056 0.000 1.447 96 H HN 0.250 nan 8.280 nan 0.000 0.582 97 Q N 2.615 122.033 119.800 -0.636 0.000 2.377 97 Q HA 0.634 4.974 4.340 -0.000 0.000 0.271 97 Q C -1.316 174.573 176.000 -0.185 0.000 1.077 97 Q CA -0.686 54.946 55.803 -0.286 0.000 0.820 97 Q CB 1.946 30.619 28.738 -0.107 0.000 1.347 97 Q HN 0.889 nan 8.270 nan 0.000 0.444 98 A N 1.748 124.543 122.820 -0.043 0.000 2.302 98 A HA 0.470 4.790 4.320 -0.000 0.000 0.285 98 A C 0.301 177.795 177.584 -0.150 0.000 1.105 98 A CA -0.517 51.447 52.037 -0.121 0.000 0.816 98 A CB 0.391 19.236 19.000 -0.258 0.000 1.067 98 A HN 1.006 nan 8.150 nan 0.000 0.489 99 C N 0.393 119.398 119.300 -0.491 0.000 1.529 99 C HA 0.382 4.842 4.460 -0.000 0.000 0.244 99 C C 0.684 175.524 174.990 -0.252 0.000 3.048 99 C CA -0.251 58.342 59.018 -0.708 0.000 1.786 99 C CB -0.304 26.521 27.740 -1.524 0.000 2.068 99 C HN 0.796 nan 8.230 nan 0.000 0.330 100 H N -0.849 118.042 119.070 -0.299 0.000 2.505 100 H HA 0.312 4.868 4.556 -0.000 0.000 0.338 100 H C 0.783 176.028 175.328 -0.140 0.000 1.057 100 H CA 0.150 56.099 56.048 -0.165 0.000 1.202 100 H CB 1.431 31.137 29.762 -0.094 0.000 1.466 100 H HN 0.816 nan 8.280 nan 0.000 0.499 101 G N 2.730 111.512 108.800 -0.029 0.000 2.712 101 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 101 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 101 G C 1.566 176.434 174.900 -0.053 0.000 1.142 101 G CA 0.251 45.322 45.100 -0.048 0.000 0.789 101 G HN 0.361 nan 8.290 nan 0.000 0.535 102 K N 0.801 121.123 120.400 -0.131 0.000 1.975 102 K HA 0.170 4.490 4.320 -0.000 0.000 0.210 102 K C 2.252 178.835 176.600 -0.028 0.000 1.041 102 K CA 0.739 56.887 56.287 -0.231 0.000 0.942 102 K CB -0.603 31.548 32.500 -0.581 0.000 0.729 102 K HN 0.162 nan 8.250 nan 0.000 0.439 103 I N 0.745 121.369 120.570 0.091 0.000 2.194 103 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 103 I C 2.107 178.442 176.117 0.363 0.000 1.093 103 I CA 0.897 62.416 61.300 0.365 0.000 1.355 103 I CB -0.205 38.044 38.000 0.415 0.000 1.046 103 I HN 0.249 nan 8.210 nan 0.000 0.413 104 L N 1.581 122.931 121.223 0.212 0.000 1.961 104 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 104 L C 2.839 179.803 176.870 0.158 0.000 1.072 104 L CA 1.994 56.931 54.840 0.161 0.000 0.749 104 L CB -0.789 41.306 42.059 0.060 0.000 0.889 104 L HN 0.246 nan 8.230 nan 0.000 0.432 105 R N -1.529 119.045 120.500 0.123 0.000 2.159 105 R HA -0.251 4.089 4.340 -0.000 0.000 0.237 105 R C 2.219 178.606 176.300 0.146 0.000 1.131 105 R CA 1.711 57.873 56.100 0.102 0.000 0.982 105 R CB -1.513 28.828 30.300 0.069 0.000 0.868 105 R HN 0.589 nan 8.270 nan 0.000 0.453 106 W N 2.169 123.507 121.300 0.062 0.000 2.353 106 W HA -0.051 4.609 4.660 -0.000 0.000 0.319 106 W C 2.418 178.970 176.519 0.055 0.000 1.207 106 W CA 2.072 59.469 57.345 0.087 0.000 1.291 106 W CB -0.487 29.081 29.460 0.180 0.000 1.159 106 W HN 0.161 nan 8.180 nan 0.000 0.478 107 A N 0.625 123.510 122.820 0.109 0.000 1.997 107 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 107 A C 2.112 179.525 177.584 -0.284 0.000 1.172 107 A CA 2.109 54.019 52.037 -0.212 0.000 0.645 107 A CB -1.081 18.000 19.000 0.136 0.000 0.813 107 A HN 0.501 nan 8.150 nan 0.000 0.454 108 L N -1.092 120.045 121.223 -0.144 0.000 2.131 108 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 108 L C 2.662 179.431 176.870 -0.168 0.000 1.087 108 L CA 1.527 56.299 54.840 -0.113 0.000 0.767 108 L CB -0.419 41.621 42.059 -0.033 0.000 0.917 108 L HN 0.441 nan 8.230 nan 0.000 0.441 109 K N 0.544 120.819 120.400 -0.208 0.000 2.026 109 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 109 K C 2.169 178.588 176.600 -0.302 0.000 1.048 109 K CA 1.957 58.121 56.287 -0.204 0.000 0.929 109 K CB 0.009 32.410 32.500 -0.165 0.000 0.713 109 K HN 0.319 nan 8.250 nan 0.000 0.439 110 S N 1.471 116.836 115.700 -0.558 0.000 2.382 110 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 110 S C 2.113 176.503 174.600 -0.350 0.000 1.027 110 S CA 0.939 58.792 58.200 -0.578 0.000 0.991 110 S CB -0.394 62.139 63.200 -1.111 0.000 0.823 110 S HN 0.272 nan 8.310 nan 0.000 0.469 111 L N 1.045 122.086 121.223 -0.303 0.000 2.291 111 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 111 L C 2.826 179.626 176.870 -0.116 0.000 1.120 111 L CA 1.088 55.824 54.840 -0.174 0.000 0.799 111 L CB -0.275 41.705 42.059 -0.132 0.000 0.925 111 L HN 0.416 nan 8.230 nan 0.000 0.446 112 E N 0.145 120.268 120.200 -0.129 0.000 2.076 112 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 112 E C 1.438 177.987 176.600 -0.085 0.000 0.979 112 E CA 1.119 57.462 56.400 -0.093 0.000 0.807 112 E CB 0.222 29.867 29.700 -0.092 0.000 0.761 112 E HN 0.376 nan 8.360 nan 0.000 0.454 113 D N 0.270 120.608 120.400 -0.103 0.000 2.178 113 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 113 D C 1.469 177.731 176.300 -0.065 0.000 0.980 113 D CA 0.552 54.504 54.000 -0.080 0.000 0.842 113 D CB 0.096 40.842 40.800 -0.091 0.000 0.948 113 D HN 0.171 nan 8.370 nan 0.000 0.472 114 L N 0.226 121.405 121.223 -0.074 0.000 2.610 114 L HA 0.042 4.382 4.340 -0.000 0.000 0.232 114 L C 0.439 177.293 176.870 -0.027 0.000 1.149 114 L CA 0.863 55.676 54.840 -0.045 0.000 0.872 114 L CB -0.449 41.584 42.059 -0.044 0.000 0.992 114 L HN 0.191 nan 8.230 nan 0.000 0.447 115 K N -0.755 119.623 120.400 -0.037 0.000 3.192 115 K HA -0.213 4.107 4.320 -0.000 0.000 0.278 115 K C 0.841 177.429 176.600 -0.021 0.000 1.164 115 K CA 0.565 56.834 56.287 -0.030 0.000 0.816 115 K CB -1.552 30.933 32.500 -0.025 0.000 1.256 115 K HN 0.357 nan 8.250 nan 0.000 0.497 116 I N -1.278 119.282 120.570 -0.017 0.000 3.971 116 I HA 0.159 4.329 4.170 -0.000 0.000 0.303 116 I C 1.160 177.273 176.117 -0.007 0.000 1.233 116 I CA -0.189 61.112 61.300 0.001 0.000 1.346 116 I CB 0.284 38.308 38.000 0.040 0.000 1.273 116 I HN 0.030 nan 8.210 nan 0.000 0.448 117 I N 1.809 122.364 120.570 -0.025 0.000 2.566 117 I HA 0.353 4.523 4.170 -0.000 0.000 0.303 117 I C 0.064 176.152 176.117 -0.049 0.000 0.983 117 I CA -0.447 60.833 61.300 -0.033 0.000 1.235 117 I CB 1.707 39.680 38.000 -0.045 0.000 1.386 117 I HN 0.149 nan 8.210 nan 0.000 0.494 118 R N 4.321 124.788 120.500 -0.055 0.000 2.698 118 R HA 0.404 4.744 4.340 -0.000 0.000 0.275 118 R C -1.498 174.749 176.300 -0.088 0.000 1.001 118 R CA -0.852 55.203 56.100 -0.074 0.000 0.896 118 R CB 1.820 32.081 30.300 -0.064 0.000 1.218 118 R HN 0.524 nan 8.270 nan 0.000 0.462 119 K N 2.570 122.887 120.400 -0.139 0.000 2.299 119 K HA 0.096 4.416 4.320 -0.000 0.000 0.268 119 K C -0.917 175.556 176.600 -0.212 0.000 1.075 119 K CA -0.620 55.553 56.287 -0.189 0.000 0.936 119 K CB 0.982 33.264 32.500 -0.363 0.000 1.228 119 K HN 0.446 nan 8.250 nan 0.000 0.454 120 D N 2.792 123.158 120.400 -0.056 0.000 2.450 120 D HA -0.035 4.605 4.640 -0.000 0.000 0.247 120 D C -0.205 176.102 176.300 0.011 0.000 1.162 120 D CA 0.564 54.575 54.000 0.017 0.000 0.879 120 D CB 0.743 41.657 40.800 0.191 0.000 1.163 120 D HN 0.332 nan 8.370 nan 0.000 0.472 121 K N 3.416 123.809 120.400 -0.012 0.000 2.861 121 K HA 0.211 4.531 4.320 -0.000 0.000 0.210 121 K C 0.301 176.958 176.600 0.093 0.000 1.112 121 K CA -0.456 55.874 56.287 0.072 0.000 1.076 121 K CB 0.624 33.122 32.500 -0.003 0.000 0.853 121 K HN 0.271 nan 8.250 nan 0.000 0.463 122 N N 0.421 119.171 118.700 0.084 0.000 3.170 122 N HA -0.060 4.680 4.740 -0.000 0.000 0.235 122 N C 0.181 175.719 175.510 0.047 0.000 1.037 122 N CA 0.287 53.373 53.050 0.060 0.000 1.160 122 N CB -0.106 38.410 38.487 0.049 0.000 1.606 122 N HN 0.095 nan 8.380 nan 0.000 0.580 123 S N 1.814 117.529 115.700 0.025 0.000 2.752 123 S HA 0.136 4.606 4.470 -0.000 0.000 0.329 123 S C 1.084 175.681 174.600 -0.006 0.000 1.204 123 S CA -0.051 58.131 58.200 -0.030 0.000 1.252 123 S CB 0.241 63.348 63.200 -0.154 0.000 1.053 123 S HN 0.411 nan 8.310 nan 0.000 0.533 124 A N 3.921 126.742 122.820 0.002 0.000 2.272 124 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 124 A C 1.902 179.485 177.584 -0.002 0.000 1.183 124 A CA 1.455 53.498 52.037 0.009 0.000 0.719 124 A CB -0.980 18.023 19.000 0.005 0.000 0.771 124 A HN 0.867 nan 8.150 nan 0.000 0.484 125 T N -0.088 114.454 114.554 -0.018 0.000 2.739 125 T HA 0.038 4.388 4.350 -0.000 0.000 0.246 125 T C 0.840 175.539 174.700 -0.002 0.000 1.058 125 T CA 0.871 62.959 62.100 -0.019 0.000 1.184 125 T CB -0.097 68.746 68.868 -0.042 0.000 0.887 125 T HN 0.473 nan 8.240 nan 0.000 0.408 126 K N 2.391 122.789 120.400 -0.003 0.000 2.385 126 K HA 0.284 4.604 4.320 -0.000 0.000 0.229 126 K C -0.784 175.881 176.600 0.109 0.000 1.089 126 K CA -0.167 56.149 56.287 0.048 0.000 1.060 126 K CB 0.518 33.052 32.500 0.057 0.000 1.698 126 K HN 0.234 nan 8.250 nan 0.000 0.469 127 K N 1.569 122.039 120.400 0.117 0.000 2.378 127 K HA 0.079 4.399 4.320 -0.000 0.000 0.288 127 K C -0.403 176.463 176.600 0.442 0.000 1.057 127 K CA -0.121 56.308 56.287 0.238 0.000 0.971 127 K CB 0.072 32.661 32.500 0.148 0.000 0.975 127 K HN 0.344 nan 8.250 nan 0.000 0.475 128 F N -0.632 119.349 119.950 0.053 0.000 2.359 128 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 128 F C 0.633 176.467 175.800 0.058 0.000 0.635 128 F CA 0.423 58.451 58.000 0.047 0.000 1.791 128 F CB -2.402 36.615 39.000 0.029 0.000 2.250 128 F HN 0.526 nan 8.300 nan 0.000 0.294 129 S N 1.615 117.460 115.700 0.242 0.000 2.593 129 S HA 0.680 5.150 4.470 -0.000 0.000 0.269 129 S C 0.537 175.194 174.600 0.095 0.000 1.334 129 S CA -0.855 57.456 58.200 0.185 0.000 1.015 129 S CB 1.454 64.810 63.200 0.260 0.000 0.912 129 S HN 0.258 nan 8.310 nan 0.000 0.541 130 R N 0.940 121.466 120.500 0.043 0.000 2.357 130 R HA 0.657 4.997 4.340 -0.000 0.000 0.296 130 R C -0.778 175.472 176.300 -0.082 0.000 1.052 130 R CA -0.585 55.505 56.100 -0.017 0.000 0.988 130 R CB 0.447 30.745 30.300 -0.004 0.000 1.025 130 R HN 0.543 nan 8.270 nan 0.000 0.469 131 V N 3.171 123.026 119.914 -0.099 0.000 3.049 131 V HA 0.392 4.512 4.120 -0.000 0.000 0.309 131 V C 0.684 176.748 176.094 -0.049 0.000 1.148 131 V CA -1.279 60.945 62.300 -0.128 0.000 0.990 131 V CB 2.308 33.991 31.823 -0.233 0.000 1.039 131 V HN 0.732 nan 8.190 nan 0.000 0.430 132 I N 0.864 121.433 120.570 -0.002 0.000 3.045 132 I HA 0.461 4.631 4.170 -0.000 0.000 0.288 132 I C 0.470 176.593 176.117 0.009 0.000 1.238 132 I CA 0.318 61.641 61.300 0.039 0.000 1.396 132 I CB 0.398 38.477 38.000 0.132 0.000 1.355 132 I HN 0.844 nan 8.210 nan 0.000 0.601 133 T N 0.790 115.345 114.554 0.002 0.000 2.930 133 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 133 T C 0.580 175.275 174.700 -0.010 0.000 1.052 133 T CA -1.026 61.068 62.100 -0.009 0.000 1.017 133 T CB 2.224 71.080 68.868 -0.020 0.000 1.137 133 T HN 0.683 nan 8.240 nan 0.000 0.511 134 K N 0.713 121.106 120.400 -0.011 0.000 2.015 134 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 134 K C 2.121 178.703 176.600 -0.029 0.000 1.052 134 K CA 2.136 58.414 56.287 -0.015 0.000 0.937 134 K CB -0.191 32.299 32.500 -0.016 0.000 0.719 134 K HN 0.715 nan 8.250 nan 0.000 0.446 135 E N -0.139 120.043 120.200 -0.031 0.000 2.072 135 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 135 E C 2.251 178.826 176.600 -0.042 0.000 0.985 135 E CA 0.976 57.354 56.400 -0.037 0.000 0.801 135 E CB -0.224 29.457 29.700 -0.031 0.000 0.750 135 E HN 0.476 nan 8.360 nan 0.000 0.452 136 G N 2.024 110.805 108.800 -0.031 0.000 2.459 136 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 136 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 136 G C 1.735 176.601 174.900 -0.058 0.000 1.183 136 G CA 1.558 46.643 45.100 -0.025 0.000 0.776 136 G HN 0.313 nan 8.290 nan 0.000 0.552 137 M N 0.010 119.561 119.600 -0.081 0.000 2.394 137 M HA 0.156 4.636 4.480 -0.000 0.000 0.264 137 M C 2.144 178.332 176.300 -0.186 0.000 1.073 137 M CA 2.170 57.355 55.300 -0.192 0.000 1.111 137 M CB -0.708 31.814 32.600 -0.131 0.000 1.401 137 M HN -0.024 nan 8.290 nan 0.000 0.448 138 T N 0.659 115.148 114.554 -0.109 0.000 2.708 138 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 138 T C 1.659 176.292 174.700 -0.111 0.000 1.037 138 T CA 1.942 63.984 62.100 -0.097 0.000 1.146 138 T CB -0.350 68.467 68.868 -0.085 0.000 0.865 138 T HN 0.584 nan 8.240 nan 0.000 0.435 139 E N 1.142 121.270 120.200 -0.120 0.000 2.147 139 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 139 E C 1.987 178.462 176.600 -0.208 0.000 1.005 139 E CA 1.149 57.453 56.400 -0.161 0.000 0.810 139 E CB -0.602 29.012 29.700 -0.144 0.000 0.736 139 E HN 0.463 nan 8.360 nan 0.000 0.460 140 L N 0.361 121.472 121.223 -0.187 0.000 1.994 140 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 140 L C 2.192 179.024 176.870 -0.063 0.000 1.071 140 L CA 1.428 56.179 54.840 -0.148 0.000 0.745 140 L CB -0.681 41.200 42.059 -0.297 0.000 0.892 140 L HN 0.241 nan 8.230 nan 0.000 0.431 141 N N 0.270 118.935 118.700 -0.058 0.000 2.205 141 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 141 N C 1.850 177.470 175.510 0.182 0.000 1.015 141 N CA 1.158 54.292 53.050 0.139 0.000 0.862 141 N CB -0.259 38.423 38.487 0.325 0.000 0.986 141 N HN 0.405 nan 8.380 nan 0.000 0.429 142 R N 0.834 121.365 120.500 0.051 0.000 2.070 142 R HA 0.021 4.361 4.340 -0.000 0.000 0.233 142 R C 2.419 178.729 176.300 0.016 0.000 1.137 142 R CA 0.974 57.087 56.100 0.023 0.000 0.945 142 R CB -0.456 29.798 30.300 -0.077 0.000 0.845 142 R HN 0.231 nan 8.270 nan 0.000 0.430 143 I N 1.015 121.549 120.570 -0.061 0.000 2.151 143 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 143 I C 2.746 178.944 176.117 0.136 0.000 1.080 143 I CA 1.446 62.726 61.300 -0.034 0.000 1.339 143 I CB -0.686 37.252 38.000 -0.103 0.000 1.039 143 I HN 0.208 nan 8.210 nan 0.000 0.409 144 A N 0.937 123.879 122.820 0.204 0.000 1.851 144 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 144 A C 2.417 180.093 177.584 0.153 0.000 1.195 144 A CA 2.770 54.931 52.037 0.206 0.000 0.622 144 A CB -1.315 17.769 19.000 0.140 0.000 0.831 144 A HN 0.426 nan 8.150 nan 0.000 0.444 145 T N -0.192 114.482 114.554 0.200 0.000 2.759 145 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 145 T C 2.043 176.842 174.700 0.164 0.000 1.042 145 T CA 1.634 63.892 62.100 0.264 0.000 1.140 145 T CB -0.310 68.801 68.868 0.406 0.000 0.864 145 T HN 0.691 nan 8.240 nan 0.000 0.455 146 Q N 0.601 120.475 119.800 0.124 0.000 2.084 146 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 146 Q C 2.256 178.292 176.000 0.059 0.000 0.978 146 Q CA 1.426 57.281 55.803 0.087 0.000 0.844 146 Q CB -0.310 28.476 28.738 0.079 0.000 0.898 146 Q HN 0.558 nan 8.270 nan 0.000 0.426 147 I N 0.838 121.447 120.570 0.064 0.000 2.286 147 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 147 I C 2.591 178.684 176.117 -0.040 0.000 1.104 147 I CA 0.741 62.062 61.300 0.036 0.000 1.397 147 I CB -0.590 37.459 38.000 0.081 0.000 1.072 147 I HN 0.277 nan 8.210 nan 0.000 0.417 148 A N 1.831 124.597 122.820 -0.089 0.000 1.859 148 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 148 A C 2.295 179.672 177.584 -0.344 0.000 1.198 148 A CA 1.952 53.786 52.037 -0.338 0.000 0.629 148 A CB -1.094 17.574 19.000 -0.553 0.000 0.830 148 A HN 0.401 nan 8.150 nan 0.000 0.446 149 I N -0.560 119.909 120.570 -0.169 0.000 2.335 149 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 149 I C 2.372 178.457 176.117 -0.052 0.000 1.129 149 I CA 1.728 62.991 61.300 -0.062 0.000 1.402 149 I CB -0.353 37.683 38.000 0.061 0.000 1.069 149 I HN 0.311 nan 8.210 nan 0.000 0.424 150 K N 0.484 120.860 120.400 -0.041 0.000 2.148 150 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 150 K C 2.138 178.713 176.600 -0.042 0.000 1.050 150 K CA 1.047 57.319 56.287 -0.025 0.000 0.942 150 K CB -0.093 32.403 32.500 -0.007 0.000 0.724 150 K HN 0.472 nan 8.250 nan 0.000 0.446 151 Q N 0.213 119.967 119.800 -0.076 0.000 2.083 151 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 151 Q C 1.907 177.861 176.000 -0.077 0.000 0.969 151 Q CA 0.835 56.592 55.803 -0.077 0.000 0.838 151 Q CB 0.074 28.748 28.738 -0.106 0.000 0.900 151 Q HN 0.172 nan 8.270 nan 0.000 0.436 152 R N 0.723 121.160 120.500 -0.105 0.000 2.189 152 R HA -0.109 4.231 4.340 -0.000 0.000 0.223 152 R C 1.967 178.249 176.300 -0.030 0.000 1.092 152 R CA 0.949 57.007 56.100 -0.070 0.000 0.989 152 R CB -0.354 29.900 30.300 -0.076 0.000 0.876 152 R HN 0.266 nan 8.270 nan 0.000 0.457 153 Q N 1.549 121.333 119.800 -0.027 0.000 2.297 153 Q HA 0.059 4.399 4.340 -0.000 0.000 0.204 153 Q C 0.500 176.495 176.000 -0.008 0.000 0.962 153 Q CA 0.971 56.769 55.803 -0.009 0.000 0.879 153 Q CB -0.093 28.643 28.738 -0.004 0.000 0.947 153 Q HN 0.268 nan 8.270 nan 0.000 0.462 154 A N 2.505 125.316 122.820 -0.015 0.000 3.046 154 A HA 0.110 4.430 4.320 -0.000 0.000 0.259 154 A C 0.082 177.662 177.584 -0.007 0.000 1.843 154 A CA -0.153 51.878 52.037 -0.011 0.000 1.451 154 A CB -1.314 17.677 19.000 -0.014 0.000 1.025 154 A HN 0.492 nan 8.150 nan 0.000 0.625 155 K N 0.000 120.398 120.400 -0.003 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 155 K CB 0.000 32.502 32.500 0.002 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543