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 3ise_1_H DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.543 176.600 -0.094 0.000 0.988 2 K CA 0.000 56.221 56.287 -0.111 0.000 0.838 2 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 3 G N 1.655 110.400 108.800 -0.092 0.000 2.417 3 G HA2 0.351 4.311 3.960 -0.000 0.000 0.334 3 G HA3 0.351 4.311 3.960 -0.000 0.000 0.334 3 G C -0.689 174.197 174.900 -0.024 0.000 1.150 3 G CA -0.532 44.533 45.100 -0.059 0.000 0.923 3 G HN 0.567 nan 8.290 nan 0.000 0.485 4 D N -0.013 120.385 120.400 -0.003 0.000 2.658 4 D HA -0.061 4.579 4.640 -0.000 0.000 0.230 4 D C 1.543 177.869 176.300 0.044 0.000 1.118 4 D CA 0.564 54.582 54.000 0.030 0.000 0.848 4 D CB 0.702 41.538 40.800 0.060 0.000 1.160 4 D HN 0.335 nan 8.370 nan 0.000 0.497 5 K N 2.378 122.794 120.400 0.027 0.000 2.147 5 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 5 K C 1.550 178.148 176.600 -0.004 0.000 1.049 5 K CA 1.084 57.375 56.287 0.006 0.000 0.936 5 K CB 0.094 32.587 32.500 -0.011 0.000 0.722 5 K HN 0.313 nan 8.250 nan 0.000 0.446 6 K N 0.266 120.673 120.400 0.011 0.000 2.103 6 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 6 K C 1.849 178.479 176.600 0.051 0.000 1.052 6 K CA 0.492 56.722 56.287 -0.095 0.000 0.945 6 K CB -0.083 32.208 32.500 -0.349 0.000 0.722 6 K HN -0.115 nan 8.250 nan 0.000 0.443 7 V N 1.108 121.142 119.914 0.201 0.000 2.343 7 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 7 V C 1.971 178.152 176.094 0.145 0.000 1.051 7 V CA 1.656 64.101 62.300 0.242 0.000 1.036 7 V CB -0.343 31.584 31.823 0.172 0.000 0.654 7 V HN 0.266 nan 8.190 nan 0.000 0.451 8 I N -0.807 119.809 120.570 0.076 0.000 2.353 8 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 8 I C 2.592 178.721 176.117 0.020 0.000 1.119 8 I CA 1.279 62.604 61.300 0.042 0.000 1.417 8 I CB -0.346 37.664 38.000 0.016 0.000 1.078 8 I HN 0.330 nan 8.210 nan 0.000 0.421 9 Q N -0.015 119.772 119.800 -0.021 0.000 2.096 9 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 9 Q C 2.280 178.231 176.000 -0.081 0.000 0.982 9 Q CA 1.521 57.273 55.803 -0.086 0.000 0.850 9 Q CB -0.075 28.557 28.738 -0.178 0.000 0.901 9 Q HN 0.540 nan 8.270 nan 0.000 0.422 10 H N -0.284 118.763 119.070 -0.039 0.000 2.389 10 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 10 H C 2.085 177.412 175.328 -0.002 0.000 1.081 10 H CA 1.129 57.163 56.048 -0.024 0.000 1.345 10 H CB 0.091 29.846 29.762 -0.013 0.000 1.393 10 H HN 0.253 nan 8.280 nan 0.000 0.520 11 L N 0.368 121.667 121.223 0.127 0.000 2.044 11 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 11 L C 2.322 179.223 176.870 0.051 0.000 1.075 11 L CA 0.733 55.621 54.840 0.081 0.000 0.747 11 L CB -0.369 41.731 42.059 0.068 0.000 0.903 11 L HN 0.175 nan 8.230 nan 0.000 0.435 12 N N 0.273 118.993 118.700 0.033 0.000 2.348 12 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 12 N C 1.736 177.250 175.510 0.007 0.000 1.019 12 N CA 1.139 54.196 53.050 0.012 0.000 0.880 12 N CB 0.025 38.509 38.487 -0.004 0.000 0.965 12 N HN 0.344 nan 8.380 nan 0.000 0.437 13 K N 0.334 120.741 120.400 0.012 0.000 2.098 13 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 13 K C 1.750 178.366 176.600 0.028 0.000 1.051 13 K CA 0.381 56.673 56.287 0.008 0.000 0.957 13 K CB 0.169 32.667 32.500 -0.003 0.000 0.738 13 K HN -0.076 nan 8.250 nan 0.000 0.447 14 I N 2.018 122.617 120.570 0.047 0.000 2.163 14 I HA -0.257 3.912 4.170 -0.000 0.000 0.243 14 I C 2.390 178.527 176.117 0.034 0.000 1.085 14 I CA 0.945 62.272 61.300 0.044 0.000 1.347 14 I CB -1.337 36.691 38.000 0.046 0.000 1.044 14 I HN 0.260 nan 8.210 nan 0.000 0.408 15 L N 1.571 122.812 121.223 0.030 0.000 2.187 15 L HA -0.076 4.264 4.340 -0.000 0.000 0.213 15 L C 2.290 179.165 176.870 0.007 0.000 1.100 15 L CA 2.070 56.923 54.840 0.022 0.000 0.765 15 L CB -1.122 40.949 42.059 0.019 0.000 0.904 15 L HN 0.210 nan 8.230 nan 0.000 0.437 16 G N -0.731 108.071 108.800 0.004 0.000 2.402 16 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 16 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 16 G C 1.359 176.253 174.900 -0.010 0.000 1.162 16 G CA 0.714 45.810 45.100 -0.007 0.000 0.777 16 G HN 0.490 nan 8.290 nan 0.000 0.539 17 N N 1.122 119.823 118.700 0.003 0.000 2.120 17 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 17 N C 2.061 177.565 175.510 -0.011 0.000 1.024 17 N CA 1.062 54.114 53.050 0.003 0.000 0.852 17 N CB -0.283 38.221 38.487 0.029 0.000 1.003 17 N HN 0.294 nan 8.380 nan 0.000 0.424 18 E N 1.104 121.309 120.200 0.008 0.000 2.077 18 E HA -0.064 4.285 4.350 -0.000 0.000 0.193 18 E C 2.284 178.853 176.600 -0.051 0.000 0.989 18 E CA 0.401 56.804 56.400 0.006 0.000 0.800 18 E CB -0.388 29.345 29.700 0.055 0.000 0.746 18 E HN 0.393 nan 8.360 nan 0.000 0.452 19 L N 0.606 121.803 121.223 -0.044 0.000 2.012 19 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 19 L C 2.630 179.442 176.870 -0.096 0.000 1.073 19 L CA 1.042 55.843 54.840 -0.065 0.000 0.748 19 L CB -0.576 41.455 42.059 -0.047 0.000 0.891 19 L HN 0.079 nan 8.230 nan 0.000 0.431 20 I N 0.114 120.630 120.570 -0.090 0.000 2.163 20 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 20 I C 2.840 178.826 176.117 -0.218 0.000 1.085 20 I CA 1.356 62.587 61.300 -0.116 0.000 1.347 20 I CB -0.532 37.420 38.000 -0.079 0.000 1.044 20 I HN 0.232 nan 8.210 nan 0.000 0.408 21 A N 1.012 123.660 122.820 -0.287 0.000 1.902 21 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 21 A C 2.305 179.478 177.584 -0.685 0.000 1.181 21 A CA 1.366 53.001 52.037 -0.671 0.000 0.623 21 A CB -0.790 17.890 19.000 -0.532 0.000 0.818 21 A HN 0.365 nan 8.150 nan 0.000 0.443 22 I N 0.197 120.582 120.570 -0.309 0.000 2.087 22 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 22 I C 2.147 178.199 176.117 -0.109 0.000 1.054 22 I CA 1.903 63.105 61.300 -0.164 0.000 1.311 22 I CB -0.563 37.368 38.000 -0.115 0.000 1.024 22 I HN 0.330 nan 8.210 nan 0.000 0.402 23 N N 0.260 118.885 118.700 -0.125 0.000 2.216 23 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 23 N C 1.701 177.174 175.510 -0.062 0.000 1.017 23 N CA 0.909 53.922 53.050 -0.063 0.000 0.861 23 N CB -0.388 38.052 38.487 -0.079 0.000 0.986 23 N HN 0.453 nan 8.380 nan 0.000 0.428 24 Q N -0.423 119.271 119.800 -0.175 0.000 2.050 24 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 24 Q C 1.127 177.058 176.000 -0.115 0.000 0.980 24 Q CA 1.280 56.944 55.803 -0.233 0.000 0.840 24 Q CB -0.099 28.495 28.738 -0.240 0.000 0.898 24 Q HN 0.347 nan 8.270 nan 0.000 0.424 25 Y N -0.662 119.612 120.300 -0.044 0.000 2.263 25 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 25 Y C 1.963 177.919 175.900 0.094 0.000 1.130 25 Y CA 0.350 58.495 58.100 0.076 0.000 1.179 25 Y CB -1.002 37.536 38.460 0.130 0.000 0.998 25 Y HN 0.201 nan 8.280 nan 0.000 0.532 26 F N -0.196 119.824 119.950 0.118 0.000 2.146 26 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 26 F C 2.222 178.058 175.800 0.060 0.000 1.096 26 F CA 0.838 58.890 58.000 0.085 0.000 1.275 26 F CB -0.355 38.659 39.000 0.023 0.000 1.008 26 F HN 0.026 nan 8.300 nan 0.000 0.480 27 L N 0.114 121.442 121.223 0.176 0.000 2.005 27 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 27 L C 2.349 179.214 176.870 -0.009 0.000 1.072 27 L CA 2.106 56.979 54.840 0.055 0.000 0.744 27 L CB -1.360 40.698 42.059 -0.003 0.000 0.895 27 L HN 0.226 nan 8.230 nan 0.000 0.433 28 H N -1.676 117.336 119.070 -0.097 0.000 2.353 28 H HA -0.196 4.360 4.556 -0.000 0.000 0.298 28 H C 2.450 177.636 175.328 -0.237 0.000 1.103 28 H CA 1.235 57.095 56.048 -0.313 0.000 1.293 28 H CB -0.020 29.587 29.762 -0.259 0.000 1.372 28 H HN 0.486 nan 8.280 nan 0.000 0.501 29 S N 0.474 116.242 115.700 0.113 0.000 2.353 29 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 29 S C 2.155 176.741 174.600 -0.023 0.000 1.035 29 S CA 1.359 59.633 58.200 0.123 0.000 1.025 29 S CB 0.014 63.192 63.200 -0.037 0.000 0.902 29 S HN 0.226 nan 8.310 nan 0.000 0.440 30 R N 0.633 121.031 120.500 -0.169 0.000 2.189 30 R HA 0.211 4.551 4.340 -0.000 0.000 0.223 30 R C 2.277 178.437 176.300 -0.234 0.000 1.092 30 R CA 1.183 57.183 56.100 -0.167 0.000 0.989 30 R CB -0.700 29.525 30.300 -0.124 0.000 0.876 30 R HN 0.540 nan 8.270 nan 0.000 0.457 31 M N -1.757 117.628 119.600 -0.357 0.000 2.099 31 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 31 M C 1.430 177.213 176.300 -0.861 0.000 1.067 31 M CA 1.328 56.177 55.300 -0.753 0.000 1.124 31 M CB -0.269 31.784 32.600 -0.911 0.000 1.353 31 M HN 0.152 nan 8.290 nan 0.000 0.410 32 W N 1.376 122.447 121.300 -0.381 0.000 2.358 32 W HA -0.132 4.528 4.660 -0.000 0.000 0.303 32 W C 2.036 178.521 176.519 -0.055 0.000 1.208 32 W CA 1.350 58.631 57.345 -0.106 0.000 1.274 32 W CB -1.448 28.033 29.460 0.035 0.000 1.138 32 W HN 0.417 nan 8.180 nan 0.000 0.515 33 N N 0.145 118.911 118.700 0.110 0.000 2.084 33 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 33 N C 1.313 176.837 175.510 0.023 0.000 1.030 33 N CA 1.554 54.637 53.050 0.055 0.000 0.849 33 N CB -0.619 37.862 38.487 -0.009 0.000 1.012 33 N HN -0.029 nan 8.380 nan 0.000 0.423 34 D N 0.232 120.580 120.400 -0.087 0.000 2.172 34 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 34 D C 1.048 177.385 176.300 0.061 0.000 0.999 34 D CA 1.093 55.040 54.000 -0.088 0.000 0.856 34 D CB 0.020 40.678 40.800 -0.237 0.000 0.934 34 D HN 0.352 nan 8.370 nan 0.000 0.453 35 W N -0.190 121.167 121.300 0.095 0.000 3.047 35 W HA 0.384 5.044 4.660 -0.000 0.000 0.250 35 W C 1.679 178.252 176.519 0.089 0.000 1.314 35 W CA 0.917 58.320 57.345 0.098 0.000 1.540 35 W CB -0.626 28.918 29.460 0.140 0.000 1.127 35 W HN 0.229 nan 8.180 nan 0.000 0.679 36 G N 0.692 109.654 108.800 0.271 0.000 2.132 36 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.234 36 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.234 36 G C 0.093 175.082 174.900 0.149 0.000 0.989 36 G CA -0.219 44.984 45.100 0.172 0.000 0.676 36 G HN 0.200 nan 8.290 nan 0.000 0.522 37 L N 0.323 121.678 121.223 0.220 0.000 2.719 37 L HA 0.321 4.661 4.340 -0.000 0.000 0.236 37 L C 1.875 178.798 176.870 0.088 0.000 1.285 37 L CA -0.400 54.523 54.840 0.138 0.000 1.222 37 L CB 0.278 42.460 42.059 0.205 0.000 1.493 37 L HN 0.127 nan 8.230 nan 0.000 0.415 38 K N 0.129 120.569 120.400 0.066 0.000 2.148 38 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 38 K C 2.095 178.721 176.600 0.044 0.000 1.050 38 K CA 0.840 57.164 56.287 0.062 0.000 0.942 38 K CB 0.087 32.622 32.500 0.058 0.000 0.724 38 K HN 0.367 nan 8.250 nan 0.000 0.446 39 R N 0.973 121.481 120.500 0.014 0.000 2.075 39 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 39 R C 2.140 178.479 176.300 0.066 0.000 1.126 39 R CA 1.113 57.222 56.100 0.015 0.000 0.963 39 R CB -0.165 30.077 30.300 -0.097 0.000 0.858 39 R HN 0.157 nan 8.270 nan 0.000 0.435 40 L N -0.754 120.456 121.223 -0.023 0.000 2.156 40 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 40 L C 2.498 179.383 176.870 0.024 0.000 1.095 40 L CA 1.149 55.866 54.840 -0.204 0.000 0.770 40 L CB -0.508 40.972 42.059 -0.964 0.000 0.914 40 L HN 0.351 nan 8.230 nan 0.000 0.439 41 G N -0.333 108.544 108.800 0.129 0.000 2.446 41 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 41 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 41 G C 1.721 176.718 174.900 0.162 0.000 1.168 41 G CA 0.861 46.094 45.100 0.223 0.000 0.771 41 G HN 0.469 nan 8.290 nan 0.000 0.551 42 A N -0.125 122.769 122.820 0.122 0.000 1.930 42 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 42 A C 2.042 179.778 177.584 0.253 0.000 1.176 42 A CA 1.809 53.921 52.037 0.125 0.000 0.632 42 A CB -0.616 18.451 19.000 0.111 0.000 0.819 42 A HN 0.564 nan 8.150 nan 0.000 0.445 43 H N -0.757 118.400 119.070 0.144 0.000 2.389 43 H HA -0.074 4.481 4.556 -0.000 0.000 0.299 43 H C 1.994 177.365 175.328 0.072 0.000 1.081 43 H CA 1.829 57.931 56.048 0.091 0.000 1.345 43 H CB 0.119 29.865 29.762 -0.027 0.000 1.393 43 H HN 0.491 nan 8.280 nan 0.000 0.520 44 E N -0.620 119.761 120.200 0.303 0.000 2.158 44 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 44 E C 1.851 178.556 176.600 0.176 0.000 0.982 44 E CA 0.763 57.341 56.400 0.296 0.000 0.823 44 E CB -0.435 29.579 29.700 0.522 0.000 0.766 44 E HN 0.631 nan 8.360 nan 0.000 0.468 45 Y N 0.172 120.461 120.300 -0.017 0.000 2.128 45 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 45 Y C 1.880 177.679 175.900 -0.169 0.000 1.154 45 Y CA 2.525 60.531 58.100 -0.157 0.000 1.149 45 Y CB -0.418 37.874 38.460 -0.280 0.000 0.976 45 Y HN 0.226 nan 8.280 nan 0.000 0.505 46 H N -0.232 118.805 119.070 -0.055 0.000 2.353 46 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 46 H C 2.124 177.288 175.328 -0.273 0.000 1.090 46 H CA 1.573 57.495 56.048 -0.211 0.000 1.327 46 H CB 0.048 29.680 29.762 -0.217 0.000 1.383 46 H HN 0.324 nan 8.280 nan 0.000 0.508 47 E N 0.069 120.167 120.200 -0.170 0.000 2.118 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 47 E C 2.400 178.989 176.600 -0.018 0.000 0.992 47 E CA 1.024 57.295 56.400 -0.216 0.000 0.804 47 E CB -0.363 29.114 29.700 -0.372 0.000 0.741 47 E HN 0.300 nan 8.360 nan 0.000 0.458 48 S N 0.380 116.102 115.700 0.038 0.000 2.356 48 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 48 S C 2.012 176.568 174.600 -0.073 0.000 1.032 48 S CA 0.707 58.964 58.200 0.095 0.000 1.005 48 S CB -0.062 63.226 63.200 0.146 0.000 0.867 48 S HN 0.105 nan 8.310 nan 0.000 0.449 49 I N 2.310 122.743 120.570 -0.227 0.000 2.151 49 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 49 I C 2.050 178.052 176.117 -0.191 0.000 1.080 49 I CA 1.535 62.699 61.300 -0.227 0.000 1.339 49 I CB -1.659 36.176 38.000 -0.276 0.000 1.039 49 I HN 0.316 nan 8.210 nan 0.000 0.409 50 D N 0.918 121.190 120.400 -0.213 0.000 2.149 50 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 50 D C 2.107 178.102 176.300 -0.509 0.000 0.990 50 D CA 1.056 54.845 54.000 -0.352 0.000 0.839 50 D CB -0.137 40.463 40.800 -0.333 0.000 0.948 50 D HN 0.381 nan 8.370 nan 0.000 0.460 51 E N 0.153 120.201 120.200 -0.253 0.000 2.150 51 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 51 E C 2.241 178.786 176.600 -0.091 0.000 0.985 51 E CA 0.343 56.669 56.400 -0.122 0.000 0.814 51 E CB -0.281 29.415 29.700 -0.006 0.000 0.752 51 E HN 0.444 nan 8.360 nan 0.000 0.466 52 M N 0.400 119.934 119.600 -0.109 0.000 2.279 52 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 52 M C 2.051 178.313 176.300 -0.062 0.000 1.062 52 M CA 1.336 56.588 55.300 -0.081 0.000 1.099 52 M CB -0.192 32.352 32.600 -0.094 0.000 1.394 52 M HN -0.038 nan 8.290 nan 0.000 0.426 53 K N -0.824 119.514 120.400 -0.104 0.000 2.137 53 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 53 K C 1.651 178.280 176.600 0.048 0.000 1.052 53 K CA 0.910 57.164 56.287 -0.056 0.000 0.961 53 K CB -0.127 32.313 32.500 -0.100 0.000 0.741 53 K HN 0.518 nan 8.250 nan 0.000 0.452 54 H N 0.007 119.077 119.070 0.001 0.000 2.387 54 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 54 H C 2.113 177.445 175.328 0.007 0.000 1.090 54 H CA 0.734 56.788 56.048 0.010 0.000 1.332 54 H CB 0.128 29.901 29.762 0.020 0.000 1.386 54 H HN 0.235 nan 8.280 nan 0.000 0.516 55 A N 0.950 123.841 122.820 0.118 0.000 1.898 55 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 55 A C 2.007 179.615 177.584 0.041 0.000 1.181 55 A CA 1.766 53.838 52.037 0.058 0.000 0.620 55 A CB -0.400 18.612 19.000 0.019 0.000 0.819 55 A HN 0.379 nan 8.150 nan 0.000 0.442 56 D N -0.125 120.293 120.400 0.030 0.000 2.133 56 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 56 D C 1.901 178.221 176.300 0.034 0.000 0.997 56 D CA 1.635 55.648 54.000 0.022 0.000 0.840 56 D CB -0.098 40.709 40.800 0.012 0.000 0.947 56 D HN 0.403 nan 8.370 nan 0.000 0.452 57 K N -0.331 120.100 120.400 0.052 0.000 2.097 57 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 57 K C 2.420 179.049 176.600 0.047 0.000 1.050 57 K CA 0.550 56.866 56.287 0.049 0.000 0.938 57 K CB -0.169 32.368 32.500 0.062 0.000 0.718 57 K HN 0.297 nan 8.250 nan 0.000 0.442 58 L N 0.822 122.076 121.223 0.051 0.000 2.072 58 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 58 L C 2.373 179.272 176.870 0.048 0.000 1.079 58 L CA 0.842 55.712 54.840 0.049 0.000 0.752 58 L CB -0.388 41.698 42.059 0.046 0.000 0.906 58 L HN 0.099 nan 8.230 nan 0.000 0.436 59 I N -0.149 120.445 120.570 0.040 0.000 2.208 59 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 59 I C 2.395 178.541 176.117 0.048 0.000 1.097 59 I CA 1.508 62.830 61.300 0.036 0.000 1.363 59 I CB -0.369 37.646 38.000 0.024 0.000 1.051 59 I HN 0.317 nan 8.210 nan 0.000 0.413 60 E N 0.315 120.544 120.200 0.049 0.000 2.072 60 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 60 E C 2.224 178.885 176.600 0.101 0.000 0.985 60 E CA 0.891 57.327 56.400 0.059 0.000 0.801 60 E CB -0.097 29.623 29.700 0.033 0.000 0.750 60 E HN 0.231 nan 8.360 nan 0.000 0.452 61 R N 1.378 121.936 120.500 0.096 0.000 2.070 61 R HA -0.106 4.234 4.340 -0.000 0.000 0.233 61 R C 2.055 178.454 176.300 0.166 0.000 1.137 61 R CA 1.344 57.534 56.100 0.149 0.000 0.945 61 R CB -0.630 29.733 30.300 0.105 0.000 0.845 61 R HN 0.149 nan 8.270 nan 0.000 0.430 62 I N 0.110 120.740 120.570 0.100 0.000 2.208 62 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 62 I C 1.733 177.886 176.117 0.060 0.000 1.097 62 I CA 0.820 62.161 61.300 0.068 0.000 1.363 62 I CB -0.287 37.740 38.000 0.045 0.000 1.051 62 I HN 0.171 nan 8.210 nan 0.000 0.413 63 L N -0.191 121.078 121.223 0.078 0.000 2.056 63 L HA -0.208 4.131 4.340 -0.000 0.000 0.207 63 L C 2.312 179.240 176.870 0.097 0.000 1.078 63 L CA 1.807 56.690 54.840 0.070 0.000 0.749 63 L CB -1.295 40.809 42.059 0.075 0.000 0.901 63 L HN 0.228 nan 8.230 nan 0.000 0.433 64 F N 0.085 120.040 119.950 0.009 0.000 2.134 64 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 64 F C 2.011 177.817 175.800 0.010 0.000 1.097 64 F CA 1.352 59.358 58.000 0.010 0.000 1.264 64 F CB -0.309 38.698 39.000 0.012 0.000 1.001 64 F HN -0.019 nan 8.300 nan 0.000 0.479 65 L N 0.503 121.610 121.223 -0.195 0.000 2.622 65 L HA -0.052 4.288 4.340 -0.000 0.000 0.233 65 L C 0.545 177.311 176.870 -0.174 0.000 1.156 65 L CA 0.869 55.554 54.840 -0.259 0.000 0.866 65 L CB -1.032 40.985 42.059 -0.070 0.000 0.980 65 L HN 0.260 nan 8.230 nan 0.000 0.448 66 E N -0.398 119.724 120.200 -0.130 0.000 2.637 66 E HA -0.167 4.183 4.350 -0.000 0.000 0.265 66 E C 0.677 177.250 176.600 -0.045 0.000 1.073 66 E CA 0.238 56.590 56.400 -0.080 0.000 0.778 66 E CB -1.180 28.459 29.700 -0.101 0.000 1.362 66 E HN 0.641 nan 8.360 nan 0.000 0.413 67 G N -0.214 108.571 108.800 -0.026 0.000 2.531 67 G HA2 0.643 4.603 3.960 -0.000 0.000 0.313 67 G HA3 0.643 4.603 3.960 -0.000 0.000 0.313 67 G C -0.367 174.529 174.900 -0.006 0.000 1.238 67 G CA -0.837 44.255 45.100 -0.014 0.000 0.994 67 G HN 0.060 nan 8.290 nan 0.000 0.493 68 L N 1.392 122.612 121.223 -0.006 0.000 2.276 68 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 68 L C -2.175 174.694 176.870 -0.001 0.000 1.024 68 L CA -1.627 53.211 54.840 -0.004 0.000 0.826 68 L CB 1.894 43.949 42.059 -0.008 0.000 1.211 68 L HN 0.252 nan 8.230 nan 0.000 0.422 69 P HA 0.021 nan 4.420 nan 0.000 0.267 69 P C -0.731 176.568 177.300 -0.002 0.000 1.205 69 P CA -0.175 62.928 63.100 0.005 0.000 0.765 69 P CB 0.458 32.164 31.700 0.010 0.000 0.828 70 N N 3.188 121.885 118.700 -0.005 0.000 2.589 70 N HA 0.137 4.877 4.740 -0.000 0.000 0.232 70 N C -0.180 175.322 175.510 -0.012 0.000 1.015 70 N CA -0.192 52.852 53.050 -0.010 0.000 0.931 70 N CB -0.170 38.309 38.487 -0.013 0.000 1.150 70 N HN 0.138 nan 8.380 nan 0.000 0.512 71 L N 2.319 123.534 121.223 -0.014 0.000 2.628 71 L HA 0.253 4.593 4.340 -0.000 0.000 0.229 71 L C 1.926 178.782 176.870 -0.022 0.000 1.137 71 L CA 0.237 55.066 54.840 -0.019 0.000 0.909 71 L CB 0.047 42.094 42.059 -0.020 0.000 1.137 71 L HN 0.497 nan 8.230 nan 0.000 0.470 72 Q N 0.048 119.836 119.800 -0.020 0.000 2.089 72 Q HA 0.006 4.346 4.340 -0.000 0.000 0.195 72 Q C 0.006 175.993 176.000 -0.022 0.000 0.963 72 Q CA 1.108 56.898 55.803 -0.021 0.000 0.834 72 Q CB 0.324 29.051 28.738 -0.018 0.000 0.906 72 Q HN 0.280 nan 8.270 nan 0.000 0.452 73 D N 0.860 121.247 120.400 -0.022 0.000 2.317 73 D HA 0.234 4.874 4.640 -0.000 0.000 0.252 73 D C -0.899 175.386 176.300 -0.024 0.000 1.174 73 D CA -0.165 53.822 54.000 -0.022 0.000 0.866 73 D CB 1.143 41.931 40.800 -0.021 0.000 1.127 73 D HN 0.122 nan 8.370 nan 0.000 0.467 74 L N 2.677 123.885 121.223 -0.026 0.000 2.316 74 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 74 L C 0.605 177.458 176.870 -0.027 0.000 1.006 74 L CA -0.396 54.426 54.840 -0.030 0.000 0.836 74 L CB 1.382 43.419 42.059 -0.035 0.000 1.221 74 L HN 0.389 nan 8.230 nan 0.000 0.418 75 G N 3.002 111.786 108.800 -0.027 0.000 2.527 75 G HA2 0.091 4.051 3.960 -0.000 0.000 0.279 75 G HA3 0.091 4.051 3.960 -0.000 0.000 0.279 75 G C -0.662 174.224 174.900 -0.023 0.000 1.374 75 G CA -0.524 44.563 45.100 -0.022 0.000 1.053 75 G HN 0.709 nan 8.290 nan 0.000 0.539 76 K N -0.454 119.937 120.400 -0.015 0.000 2.285 76 K HA 0.348 4.668 4.320 -0.000 0.000 0.286 76 K C -0.452 176.139 176.600 -0.015 0.000 1.072 76 K CA -0.428 55.852 56.287 -0.011 0.000 0.913 76 K CB 0.379 32.878 32.500 -0.002 0.000 1.067 76 K HN 0.069 nan 8.250 nan 0.000 0.479 77 L N 5.366 126.575 121.223 -0.023 0.000 2.380 77 L HA 0.289 4.629 4.340 -0.000 0.000 0.273 77 L C -0.366 176.499 176.870 -0.008 0.000 1.138 77 L CA 0.169 54.988 54.840 -0.035 0.000 0.832 77 L CB 0.609 42.637 42.059 -0.051 0.000 1.124 77 L HN 0.596 nan 8.230 nan 0.000 0.454 78 L N 5.062 126.288 121.223 0.006 0.000 2.283 78 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 78 L C -0.629 176.305 176.870 0.106 0.000 1.033 78 L CA -0.382 54.493 54.840 0.059 0.000 0.848 78 L CB 0.702 42.814 42.059 0.087 0.000 1.226 78 L HN 0.314 nan 8.230 nan 0.000 0.429 79 I N 2.435 123.076 120.570 0.117 0.000 2.321 79 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 79 I C 0.937 177.183 176.117 0.214 0.000 0.998 79 I CA -0.114 61.328 61.300 0.237 0.000 1.227 79 I CB 1.207 39.272 38.000 0.108 0.000 1.368 79 I HN 0.511 nan 8.210 nan 0.000 0.466 80 G N 4.554 113.484 108.800 0.217 0.000 2.502 80 G HA2 0.460 4.420 3.960 -0.000 0.000 0.305 80 G HA3 0.460 4.420 3.960 -0.000 0.000 0.305 80 G C 0.482 175.409 174.900 0.045 0.000 1.190 80 G CA -0.337 44.794 45.100 0.052 0.000 0.933 80 G HN 0.758 nan 8.290 nan 0.000 0.503 81 E N -1.488 118.745 120.200 0.056 0.000 2.476 81 E HA 0.143 4.493 4.350 -0.000 0.000 0.199 81 E C 0.276 176.941 176.600 0.107 0.000 1.021 81 E CA -0.142 56.318 56.400 0.099 0.000 0.907 81 E CB 0.112 29.852 29.700 0.066 0.000 0.974 81 E HN 0.488 nan 8.360 nan 0.000 0.489 82 N N -1.100 117.640 118.700 0.067 0.000 3.039 82 N HA 0.135 4.875 4.740 -0.000 0.000 0.257 82 N C 0.187 175.779 175.510 0.136 0.000 1.497 82 N CA -0.505 52.570 53.050 0.043 0.000 0.861 82 N CB 0.788 39.246 38.487 -0.049 0.000 1.479 82 N HN -0.237 nan 8.380 nan 0.000 0.547 83 T N -0.521 114.186 114.554 0.255 0.000 2.720 83 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 83 T C 1.361 176.222 174.700 0.267 0.000 1.037 83 T CA 1.913 64.304 62.100 0.486 0.000 1.144 83 T CB -0.359 68.788 68.868 0.466 0.000 0.864 83 T HN 0.591 nan 8.240 nan 0.000 0.444 84 Q N 0.149 120.009 119.800 0.099 0.000 2.079 84 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 84 Q C 2.342 178.356 176.000 0.024 0.000 0.974 84 Q CA 1.429 57.241 55.803 0.016 0.000 0.840 84 Q CB -0.042 28.678 28.738 -0.030 0.000 0.898 84 Q HN 0.403 nan 8.270 nan 0.000 0.430 85 E N 0.070 120.286 120.200 0.027 0.000 2.110 85 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 85 E C 1.749 178.358 176.600 0.015 0.000 0.988 85 E CA 1.413 57.824 56.400 0.019 0.000 0.804 85 E CB -0.018 29.692 29.700 0.017 0.000 0.745 85 E HN 0.366 nan 8.360 nan 0.000 0.458 86 M N -0.654 118.921 119.600 -0.041 0.000 2.156 86 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 86 M C 2.091 178.407 176.300 0.027 0.000 1.067 86 M CA 1.033 56.178 55.300 -0.258 0.000 1.131 86 M CB -0.130 32.013 32.600 -0.763 0.000 1.368 86 M HN 0.128 nan 8.290 nan 0.000 0.416 87 L N -0.495 120.820 121.223 0.153 0.000 2.083 87 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 87 L C 2.469 179.386 176.870 0.080 0.000 1.083 87 L CA 1.385 56.321 54.840 0.159 0.000 0.752 87 L CB -0.454 41.645 42.059 0.067 0.000 0.899 87 L HN 0.388 nan 8.230 nan 0.000 0.433 88 Q N -1.459 118.374 119.800 0.056 0.000 2.331 88 Q HA -0.118 4.221 4.340 -0.000 0.000 0.203 88 Q C 2.365 178.408 176.000 0.072 0.000 0.944 88 Q CA 0.892 56.717 55.803 0.037 0.000 0.892 88 Q CB 0.132 28.879 28.738 0.016 0.000 0.983 88 Q HN 0.557 nan 8.270 nan 0.000 0.482 89 C N 0.616 119.989 119.300 0.121 0.000 2.457 89 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 89 C C 1.820 176.931 174.990 0.202 0.000 1.309 89 C CA 0.442 59.558 59.018 0.164 0.000 1.735 89 C CB -0.564 27.318 27.740 0.237 0.000 1.992 89 C HN 0.544 nan 8.230 nan 0.000 0.493 90 D N 0.813 121.360 120.400 0.246 0.000 2.178 90 D HA -0.084 4.555 4.640 -0.000 0.000 0.202 90 D C 1.898 178.270 176.300 0.120 0.000 0.974 90 D CA 0.706 54.868 54.000 0.270 0.000 0.841 90 D CB -0.434 40.475 40.800 0.181 0.000 0.953 90 D HN 0.315 nan 8.370 nan 0.000 0.478 91 L N 1.095 122.348 121.223 0.050 0.000 2.027 91 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 91 L C 1.489 178.385 176.870 0.045 0.000 1.074 91 L CA 1.638 56.480 54.840 0.003 0.000 0.745 91 L CB -0.822 41.225 42.059 -0.020 0.000 0.898 91 L HN -0.117 nan 8.230 nan 0.000 0.433 92 N N -0.019 118.718 118.700 0.062 0.000 2.061 92 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 92 N C 1.867 177.423 175.510 0.075 0.000 1.030 92 N CA 1.787 54.873 53.050 0.061 0.000 0.856 92 N CB -0.733 37.790 38.487 0.059 0.000 1.023 92 N HN 0.316 nan 8.380 nan 0.000 0.424 93 L N 1.859 123.147 121.223 0.107 0.000 2.042 93 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 93 L C 1.900 178.848 176.870 0.129 0.000 1.076 93 L CA 1.767 56.680 54.840 0.121 0.000 0.749 93 L CB -0.371 41.797 42.059 0.180 0.000 0.893 93 L HN 0.104 nan 8.230 nan 0.000 0.432 94 E N -0.880 119.404 120.200 0.140 0.000 2.299 94 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 94 E C 2.287 178.942 176.600 0.091 0.000 0.998 94 E CA 0.665 57.149 56.400 0.139 0.000 0.851 94 E CB -0.029 29.739 29.700 0.114 0.000 0.795 94 E HN 0.514 nan 8.360 nan 0.000 0.492 95 L N 0.755 122.017 121.223 0.066 0.000 2.109 95 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 95 L C 2.476 179.377 176.870 0.052 0.000 1.086 95 L CA 0.858 55.728 54.840 0.051 0.000 0.760 95 L CB -0.279 41.803 42.059 0.038 0.000 0.910 95 L HN 0.004 nan 8.230 nan 0.000 0.437 96 K N 1.137 121.570 120.400 0.056 0.000 2.026 96 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 96 K C 1.981 178.613 176.600 0.054 0.000 1.048 96 K CA 1.930 58.247 56.287 0.050 0.000 0.929 96 K CB -0.494 32.035 32.500 0.048 0.000 0.713 96 K HN 0.173 nan 8.250 nan 0.000 0.439 97 A N -0.423 122.438 122.820 0.067 0.000 1.969 97 A HA -0.094 4.225 4.320 -0.000 0.000 0.218 97 A C 2.339 179.962 177.584 0.064 0.000 1.169 97 A CA 2.080 54.159 52.037 0.070 0.000 0.635 97 A CB -1.058 17.998 19.000 0.093 0.000 0.810 97 A HN 0.465 nan 8.150 nan 0.000 0.445 98 T N -0.714 113.880 114.554 0.065 0.000 2.777 98 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 98 T C 2.017 176.744 174.700 0.044 0.000 1.040 98 T CA 1.784 63.917 62.100 0.055 0.000 1.141 98 T CB -0.147 68.755 68.868 0.057 0.000 0.868 98 T HN 0.627 nan 8.240 nan 0.000 0.444 99 K N 0.649 121.075 120.400 0.044 0.000 2.026 99 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 99 K C 1.849 178.476 176.600 0.044 0.000 1.048 99 K CA 1.848 58.159 56.287 0.040 0.000 0.929 99 K CB -0.106 32.416 32.500 0.038 0.000 0.713 99 K HN 0.159 nan 8.250 nan 0.000 0.439 100 D N 0.554 120.984 120.400 0.051 0.000 2.117 100 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 100 D C 1.878 178.214 176.300 0.061 0.000 0.987 100 D CA 0.733 54.772 54.000 0.065 0.000 0.829 100 D CB -0.172 40.668 40.800 0.066 0.000 0.961 100 D HN 0.105 nan 8.370 nan 0.000 0.460 101 L N 1.129 122.377 121.223 0.042 0.000 1.990 101 L HA -0.155 4.184 4.340 -0.000 0.000 0.213 101 L C 2.398 179.271 176.870 0.004 0.000 1.072 101 L CA 1.573 56.426 54.840 0.022 0.000 0.755 101 L CB -0.878 41.192 42.059 0.019 0.000 0.889 101 L HN 0.013 nan 8.230 nan 0.000 0.432 102 R N -0.622 119.885 120.500 0.012 0.000 2.103 102 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 102 R C 2.109 178.404 176.300 -0.009 0.000 1.142 102 R CA 1.612 57.715 56.100 0.006 0.000 0.960 102 R CB -0.297 30.014 30.300 0.017 0.000 0.858 102 R HN 0.497 nan 8.270 nan 0.000 0.439 103 E N 0.080 120.280 120.200 0.001 0.000 2.110 103 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 103 E C 1.945 178.444 176.600 -0.168 0.000 0.988 103 E CA 1.169 57.565 56.400 -0.007 0.000 0.804 103 E CB -0.026 29.722 29.700 0.079 0.000 0.745 103 E HN 0.385 nan 8.360 nan 0.000 0.458 104 A N 0.572 123.255 122.820 -0.227 0.000 1.970 104 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 104 A C 2.066 179.517 177.584 -0.222 0.000 1.170 104 A CA 0.651 52.407 52.037 -0.469 0.000 0.645 104 A CB -0.312 18.571 19.000 -0.195 0.000 0.816 104 A HN 0.127 nan 8.150 nan 0.000 0.447 105 I N -0.684 119.822 120.570 -0.106 0.000 2.202 105 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 105 I C 2.336 178.421 176.117 -0.054 0.000 1.091 105 I CA 0.911 62.178 61.300 -0.056 0.000 1.368 105 I CB -0.281 37.707 38.000 -0.020 0.000 1.058 105 I HN 0.133 nan 8.210 nan 0.000 0.410 106 V N 0.553 120.439 119.914 -0.046 0.000 2.332 106 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 106 V C 2.520 178.586 176.094 -0.047 0.000 1.055 106 V CA 2.459 64.743 62.300 -0.026 0.000 1.038 106 V CB -0.865 30.957 31.823 -0.002 0.000 0.651 106 V HN 0.500 nan 8.190 nan 0.000 0.450 107 H N -0.973 118.000 119.070 -0.162 0.000 2.357 107 H HA -0.172 4.384 4.556 -0.000 0.000 0.301 107 H C 2.257 177.507 175.328 -0.129 0.000 1.082 107 H CA 2.290 58.247 56.048 -0.151 0.000 1.342 107 H CB -0.452 29.175 29.762 -0.226 0.000 1.389 107 H HN 0.445 nan 8.280 nan 0.000 0.511 108 C N 0.408 119.591 119.300 -0.196 0.000 2.429 108 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 108 C C 2.665 177.503 174.990 -0.255 0.000 1.262 108 C CA 1.424 60.316 59.018 -0.210 0.000 1.733 108 C CB -0.696 26.983 27.740 -0.102 0.000 2.010 108 C HN 0.733 nan 8.230 nan 0.000 0.483 109 E N 1.072 121.180 120.200 -0.152 0.000 2.077 109 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 109 E C 2.238 178.775 176.600 -0.104 0.000 0.989 109 E CA 1.754 58.113 56.400 -0.069 0.000 0.800 109 E CB -0.524 29.197 29.700 0.035 0.000 0.746 109 E HN 0.748 nan 8.360 nan 0.000 0.452 110 Q N 0.278 119.966 119.800 -0.187 0.000 2.167 110 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 110 Q C 1.786 177.546 176.000 -0.400 0.000 0.970 110 Q CA 1.791 57.467 55.803 -0.211 0.000 0.855 110 Q CB 0.055 28.682 28.738 -0.185 0.000 0.911 110 Q HN 0.368 nan 8.270 nan 0.000 0.438 111 V N -2.851 116.760 119.914 -0.504 0.000 3.577 111 V HA 0.154 4.274 4.120 -0.000 0.000 0.294 111 V C -0.216 175.596 176.094 -0.470 0.000 1.317 111 V CA 0.735 62.717 62.300 -0.532 0.000 1.169 111 V CB -1.283 30.295 31.823 -0.409 0.000 1.011 111 V HN 0.588 nan 8.190 nan 0.000 0.426 112 H N -1.328 117.484 119.070 -0.430 0.000 3.022 112 H HA -0.162 4.394 4.556 -0.000 0.000 0.258 112 H C 0.284 175.093 175.328 -0.864 0.000 1.212 112 H CA 0.651 56.237 56.048 -0.770 0.000 1.126 112 H CB -1.293 28.272 29.762 -0.329 0.000 1.267 112 H HN 0.618 nan 8.280 nan 0.000 0.345 113 D N 0.422 120.549 120.400 -0.456 0.000 2.688 113 D HA 0.016 4.655 4.640 -0.000 0.000 0.228 113 D C 0.707 176.870 176.300 -0.227 0.000 1.116 113 D CA -0.040 53.809 54.000 -0.253 0.000 1.023 113 D CB -0.320 40.410 40.800 -0.117 0.000 1.100 113 D HN 0.376 nan 8.370 nan 0.000 0.487 114 Y N 0.292 120.620 120.300 0.046 0.000 2.274 114 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 114 Y C 2.391 178.306 175.900 0.026 0.000 1.145 114 Y CA 0.392 58.508 58.100 0.028 0.000 1.203 114 Y CB -0.438 38.032 38.460 0.017 0.000 0.984 114 Y HN 0.167 nan 8.280 nan 0.000 0.533 115 V N -1.415 118.595 119.914 0.159 0.000 2.453 115 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 115 V C 2.198 178.338 176.094 0.076 0.000 1.048 115 V CA 1.921 64.285 62.300 0.107 0.000 1.049 115 V CB -0.657 31.224 31.823 0.096 0.000 0.672 115 V HN 0.325 nan 8.190 nan 0.000 0.457 116 S N -0.385 115.354 115.700 0.065 0.000 2.383 116 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 116 S C 2.114 176.735 174.600 0.033 0.000 1.026 116 S CA 1.338 59.568 58.200 0.049 0.000 0.981 116 S CB -0.366 62.861 63.200 0.044 0.000 0.818 116 S HN 0.553 nan 8.310 nan 0.000 0.472 117 R N 1.105 121.625 120.500 0.033 0.000 2.127 117 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 117 R C 1.499 177.824 176.300 0.041 0.000 1.134 117 R CA 1.765 57.886 56.100 0.035 0.000 0.975 117 R CB -0.301 30.039 30.300 0.066 0.000 0.865 117 R HN 0.259 nan 8.270 nan 0.000 0.447 118 D N 0.131 120.563 120.400 0.053 0.000 2.194 118 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 118 D C 1.913 178.225 176.300 0.021 0.000 0.964 118 D CA 0.450 54.475 54.000 0.041 0.000 0.846 118 D CB 0.086 40.915 40.800 0.048 0.000 0.962 118 D HN 0.199 nan 8.370 nan 0.000 0.490 119 L N 0.098 121.333 121.223 0.019 0.000 2.056 119 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 119 L C 2.030 178.890 176.870 -0.017 0.000 1.078 119 L CA 0.924 55.767 54.840 0.005 0.000 0.749 119 L CB -0.160 41.909 42.059 0.017 0.000 0.901 119 L HN 0.140 nan 8.230 nan 0.000 0.433 120 L N -0.317 120.901 121.223 -0.009 0.000 2.083 120 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 120 L C 2.898 179.750 176.870 -0.029 0.000 1.083 120 L CA 1.309 56.136 54.840 -0.022 0.000 0.752 120 L CB -0.668 41.385 42.059 -0.009 0.000 0.899 120 L HN 0.128 nan 8.230 nan 0.000 0.433 121 K N -0.422 119.972 120.400 -0.011 0.000 2.097 121 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 121 K C 1.608 178.200 176.600 -0.013 0.000 1.050 121 K CA 1.518 57.802 56.287 -0.004 0.000 0.938 121 K CB -0.368 32.139 32.500 0.011 0.000 0.718 121 K HN 0.393 nan 8.250 nan 0.000 0.442 122 D N 0.148 120.535 120.400 -0.022 0.000 2.117 122 D HA 0.018 4.657 4.640 -0.000 0.000 0.198 122 D C 1.915 178.168 176.300 -0.078 0.000 0.982 122 D CA 1.401 55.386 54.000 -0.024 0.000 0.828 122 D CB -0.184 40.611 40.800 -0.009 0.000 0.967 122 D HN 0.349 nan 8.370 nan 0.000 0.464 123 I N 0.532 120.999 120.570 -0.171 0.000 2.099 123 I HA -0.269 3.901 4.170 -0.000 0.000 0.239 123 I C 2.420 178.437 176.117 -0.166 0.000 1.066 123 I CA 0.605 61.686 61.300 -0.366 0.000 1.324 123 I CB -0.242 37.538 38.000 -0.366 0.000 1.037 123 I HN 0.025 nan 8.210 nan 0.000 0.401 124 L N 1.261 122.440 121.223 -0.074 0.000 2.051 124 L HA -0.295 4.045 4.340 -0.000 0.000 0.214 124 L C 2.468 179.351 176.870 0.022 0.000 1.076 124 L CA 2.293 57.127 54.840 -0.010 0.000 0.758 124 L CB -0.774 41.285 42.059 0.001 0.000 0.890 124 L HN 0.360 nan 8.230 nan 0.000 0.433 125 E N -1.601 118.610 120.200 0.018 0.000 2.150 125 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 125 E C 2.204 178.848 176.600 0.073 0.000 0.985 125 E CA 1.124 57.550 56.400 0.043 0.000 0.814 125 E CB -0.201 29.521 29.700 0.036 0.000 0.752 125 E HN 0.588 nan 8.360 nan 0.000 0.466 126 S N -0.026 115.719 115.700 0.076 0.000 2.371 126 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 126 S C 1.749 176.467 174.600 0.196 0.000 1.029 126 S CA 0.968 59.257 58.200 0.149 0.000 0.978 126 S CB -0.205 63.130 63.200 0.225 0.000 0.833 126 S HN 0.292 nan 8.310 nan 0.000 0.466 127 E N 1.216 121.520 120.200 0.173 0.000 2.153 127 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 127 E C 1.914 178.632 176.600 0.196 0.000 0.988 127 E CA 0.937 57.469 56.400 0.221 0.000 0.811 127 E CB -0.341 29.459 29.700 0.167 0.000 0.746 127 E HN 0.714 nan 8.360 nan 0.000 0.466 128 E N 0.575 120.858 120.200 0.137 0.000 2.285 128 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 128 E C 1.796 178.477 176.600 0.134 0.000 0.997 128 E CA 0.318 56.786 56.400 0.114 0.000 0.845 128 E CB 0.084 29.832 29.700 0.079 0.000 0.782 128 E HN 0.314 nan 8.360 nan 0.000 0.491 129 E N -0.217 120.076 120.200 0.155 0.000 2.152 129 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 129 E C 1.891 178.651 176.600 0.267 0.000 0.983 129 E CA 0.603 57.108 56.400 0.174 0.000 0.818 129 E CB -0.023 29.765 29.700 0.146 0.000 0.758 129 E HN 0.364 nan 8.360 nan 0.000 0.467 130 H N 0.207 119.372 119.070 0.157 0.000 2.326 130 H HA -0.087 4.468 4.556 -0.000 0.000 0.301 130 H C 2.197 177.649 175.328 0.208 0.000 1.081 130 H CA 1.093 57.258 56.048 0.195 0.000 1.334 130 H CB 0.139 30.009 29.762 0.180 0.000 1.385 130 H HN 0.100 nan 8.280 nan 0.000 0.504 131 I N 0.869 121.511 120.570 0.120 0.000 2.194 131 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 131 I C 2.405 178.552 176.117 0.051 0.000 1.093 131 I CA 1.603 62.921 61.300 0.030 0.000 1.355 131 I CB -0.239 37.787 38.000 0.045 0.000 1.046 131 I HN 0.371 nan 8.210 nan 0.000 0.413 132 D N 0.018 120.480 120.400 0.103 0.000 2.117 132 D HA -0.284 4.356 4.640 -0.000 0.000 0.197 132 D C 2.100 178.462 176.300 0.104 0.000 0.987 132 D CA 1.422 55.476 54.000 0.091 0.000 0.829 132 D CB -0.213 40.652 40.800 0.109 0.000 0.961 132 D HN 0.440 nan 8.370 nan 0.000 0.460 133 Y N 0.339 120.678 120.300 0.066 0.000 2.181 133 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 133 Y C 1.927 177.819 175.900 -0.012 0.000 1.146 133 Y CA 1.230 59.361 58.100 0.051 0.000 1.164 133 Y CB -0.423 38.123 38.460 0.144 0.000 0.982 133 Y HN -0.030 nan 8.280 nan 0.000 0.515 134 L N 0.976 122.116 121.223 -0.139 0.000 2.005 134 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 134 L C 2.363 179.088 176.870 -0.241 0.000 1.072 134 L CA 1.815 56.490 54.840 -0.274 0.000 0.744 134 L CB -1.347 40.612 42.059 -0.166 0.000 0.895 134 L HN 0.319 nan 8.230 nan 0.000 0.433 135 E N -1.332 118.785 120.200 -0.138 0.000 2.209 135 E HA -0.189 4.160 4.350 -0.000 0.000 0.196 135 E C 1.853 178.372 176.600 -0.136 0.000 0.993 135 E CA 1.532 57.864 56.400 -0.112 0.000 0.819 135 E CB 0.024 29.689 29.700 -0.058 0.000 0.745 135 E HN 0.483 nan 8.360 nan 0.000 0.477 136 T N 0.638 115.098 114.554 -0.158 0.000 2.937 136 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 136 T C 1.693 176.269 174.700 -0.207 0.000 1.051 136 T CA 0.515 62.532 62.100 -0.139 0.000 1.141 136 T CB 0.084 68.902 68.868 -0.083 0.000 0.879 136 T HN 0.015 nan 8.240 nan 0.000 0.459 137 Q N 0.869 120.457 119.800 -0.354 0.000 2.084 137 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 137 Q C 2.301 178.018 176.000 -0.472 0.000 0.978 137 Q CA 0.971 56.515 55.803 -0.433 0.000 0.844 137 Q CB -0.795 27.596 28.738 -0.579 0.000 0.898 137 Q HN 0.328 nan 8.270 nan 0.000 0.426 138 L N 0.068 121.084 121.223 -0.346 0.000 1.994 138 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 138 L C 2.305 179.032 176.870 -0.238 0.000 1.071 138 L CA 2.206 56.877 54.840 -0.282 0.000 0.745 138 L CB -1.623 40.324 42.059 -0.187 0.000 0.892 138 L HN 0.319 nan 8.230 nan 0.000 0.431 139 G N -1.334 107.359 108.800 -0.178 0.000 2.448 139 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 139 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 139 G C 1.732 176.554 174.900 -0.130 0.000 1.127 139 G CA 0.540 45.564 45.100 -0.127 0.000 0.766 139 G HN 0.353 nan 8.290 nan 0.000 0.552 140 L N -0.061 121.058 121.223 -0.174 0.000 2.217 140 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 140 L C 2.715 179.487 176.870 -0.163 0.000 1.107 140 L CA 0.358 55.128 54.840 -0.116 0.000 0.783 140 L CB -0.171 41.881 42.059 -0.012 0.000 0.919 140 L HN 0.217 nan 8.230 nan 0.000 0.442 141 I N -0.651 119.711 120.570 -0.346 0.000 2.315 141 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 141 I C 2.412 178.450 176.117 -0.132 0.000 1.117 141 I CA 1.192 62.324 61.300 -0.280 0.000 1.404 141 I CB -0.203 37.573 38.000 -0.374 0.000 1.071 141 I HN 0.356 nan 8.210 nan 0.000 0.419 142 Q N 0.647 120.375 119.800 -0.121 0.000 2.172 142 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 142 Q C 1.959 177.929 176.000 -0.049 0.000 0.964 142 Q CA 1.025 56.783 55.803 -0.075 0.000 0.855 142 Q CB 0.020 28.715 28.738 -0.070 0.000 0.918 142 Q HN 0.510 nan 8.270 nan 0.000 0.444 143 K N 0.171 120.544 120.400 -0.045 0.000 2.284 143 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 143 K C 1.860 178.459 176.600 -0.002 0.000 1.048 143 K CA 1.101 57.376 56.287 -0.020 0.000 0.987 143 K CB 0.603 33.094 32.500 -0.015 0.000 0.800 143 K HN 0.135 nan 8.250 nan 0.000 0.486 144 V N -3.121 116.800 119.914 0.011 0.000 3.556 144 V HA 0.415 4.534 4.120 -0.000 0.000 0.287 144 V C 0.305 176.420 176.094 0.034 0.000 1.422 144 V CA 0.221 62.542 62.300 0.034 0.000 1.038 144 V CB 0.238 32.103 31.823 0.070 0.000 0.850 144 V HN 0.260 nan 8.190 nan 0.000 0.437 145 G N 0.587 109.398 108.800 0.018 0.000 2.788 145 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 145 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 145 G C -0.364 174.556 174.900 0.033 0.000 1.147 145 G CA -0.105 45.003 45.100 0.012 0.000 0.755 145 G HN 0.899 nan 8.290 nan 0.000 0.634 146 L N 0.560 121.788 121.223 0.009 0.000 2.131 146 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 146 L C 2.459 179.371 176.870 0.069 0.000 1.092 146 L CA 3.018 57.873 54.840 0.026 0.000 0.759 146 L CB -0.297 41.756 42.059 -0.009 0.000 0.903 146 L HN 0.777 nan 8.230 nan 0.000 0.435 147 E N -0.784 119.439 120.200 0.039 0.000 2.112 147 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 147 E C 1.774 178.397 176.600 0.037 0.000 0.979 147 E CA 0.913 57.330 56.400 0.028 0.000 0.814 147 E CB -0.181 29.523 29.700 0.007 0.000 0.762 147 E HN 0.546 nan 8.360 nan 0.000 0.460 148 N N 0.703 119.433 118.700 0.050 0.000 2.142 148 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 148 N C 1.613 177.165 175.510 0.071 0.000 1.023 148 N CA 0.876 53.954 53.050 0.047 0.000 0.852 148 N CB -0.488 38.029 38.487 0.050 0.000 0.998 148 N HN 0.232 nan 8.380 nan 0.000 0.424 149 Y N 1.512 121.811 120.300 -0.001 0.000 2.145 149 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 149 Y C 2.055 177.984 175.900 0.048 0.000 1.145 149 Y CA 1.413 59.521 58.100 0.012 0.000 1.148 149 Y CB -0.340 38.078 38.460 -0.070 0.000 0.981 149 Y HN -0.018 nan 8.280 nan 0.000 0.507 150 L N 0.109 121.366 121.223 0.056 0.000 2.093 150 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 150 L C 2.663 179.498 176.870 -0.059 0.000 1.085 150 L CA 1.733 56.559 54.840 -0.022 0.000 0.755 150 L CB -0.781 41.301 42.059 0.039 0.000 0.904 150 L HN 0.327 nan 8.230 nan 0.000 0.435 151 Q N 0.181 119.952 119.800 -0.048 0.000 2.096 151 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 151 Q C 2.024 177.942 176.000 -0.136 0.000 0.982 151 Q CA 2.037 57.789 55.803 -0.084 0.000 0.850 151 Q CB 0.031 28.738 28.738 -0.051 0.000 0.901 151 Q HN 0.401 nan 8.270 nan 0.000 0.422 152 S N -0.534 115.089 115.700 -0.129 0.000 2.607 152 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 152 S C 0.019 174.362 174.600 -0.429 0.000 0.969 152 S CA 0.305 58.373 58.200 -0.221 0.000 0.927 152 S CB -0.034 63.041 63.200 -0.209 0.000 0.772 152 S HN 0.434 nan 8.310 nan 0.000 0.533 153 H N -0.619 118.257 119.070 -0.323 0.000 2.662 153 H HA 0.411 4.966 4.556 -0.000 0.000 0.268 153 H C 1.329 176.524 175.328 -0.221 0.000 1.152 153 H CA -0.157 55.708 56.048 -0.306 0.000 1.072 153 H CB 0.068 29.560 29.762 -0.451 0.000 1.660 153 H HN 0.254 nan 8.280 nan 0.000 0.584 154 M N -0.743 118.736 119.600 -0.201 0.000 2.102 154 M HA 0.032 4.512 4.480 -0.000 0.000 0.259 154 M C 0.230 176.418 176.300 -0.188 0.000 1.083 154 M CA 1.406 56.553 55.300 -0.255 0.000 1.141 154 M CB -0.022 32.258 32.600 -0.534 0.000 1.318 154 M HN 0.314 nan 8.290 nan 0.000 0.421 155 H N 0.258 119.300 119.070 -0.047 0.000 2.482 155 H HA 0.235 4.790 4.556 -0.000 0.000 0.344 155 H C -0.311 174.978 175.328 -0.064 0.000 1.151 155 H CA -0.965 55.057 56.048 -0.043 0.000 1.300 155 H CB 0.861 30.598 29.762 -0.041 0.000 1.494 155 H HN 0.185 nan 8.280 nan 0.000 0.542 156 E N 0.000 120.253 120.200 0.088 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.414 56.400 0.023 0.000 0.976 156 E CB 0.000 29.715 29.700 0.025 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440