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 1ko1_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMX DATA SEQUENCE XXXPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK ARKXXXXKTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK KG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.762 174.700 0.104 0.000 1.109 3 T CA 0.000 62.195 62.100 0.159 0.000 1.349 3 T CB 0.000 68.904 68.868 0.059 0.000 0.612 4 T N 3.034 117.634 114.554 0.077 0.000 2.884 4 T HA 0.325 4.674 4.350 -0.003 0.000 0.298 4 T C 0.251 174.796 174.700 -0.258 0.000 0.998 4 T CA -0.200 61.836 62.100 -0.107 0.000 1.124 4 T CB 0.109 68.841 68.868 -0.225 0.000 0.931 4 T HN 0.509 nan 8.240 nan 0.000 0.531 5 N N 1.669 120.189 118.700 -0.300 0.000 2.527 5 N HA 0.140 4.879 4.740 -0.003 0.000 0.236 5 N C 0.638 175.971 175.510 -0.294 0.000 0.999 5 N CA -0.252 52.609 53.050 -0.313 0.000 0.935 5 N CB 0.442 38.659 38.487 -0.450 0.000 1.132 5 N HN 0.575 nan 8.380 nan 0.000 0.511 6 H N 0.952 119.970 119.070 -0.086 0.000 2.489 6 H HA -0.042 4.512 4.556 -0.002 0.000 0.293 6 H C 0.636 175.961 175.328 -0.005 0.000 1.066 6 H CA 1.255 57.289 56.048 -0.023 0.000 1.305 6 H CB 0.578 30.335 29.762 -0.008 0.000 1.386 6 H HN 0.567 nan 8.280 nan 0.000 0.551 7 D N -0.103 120.300 120.400 0.006 0.000 2.264 7 D HA -0.065 4.573 4.640 -0.003 0.000 0.208 7 D C 0.312 176.706 176.300 0.156 0.000 0.966 7 D CA 0.897 54.913 54.000 0.027 0.000 0.864 7 D CB 0.012 40.776 40.800 -0.059 0.000 0.933 7 D HN 0.596 nan 8.370 nan 0.000 0.499 8 H N -1.444 117.644 119.070 0.031 0.000 2.525 8 H HA 0.459 5.014 4.556 -0.002 0.000 0.340 8 H C -0.502 174.852 175.328 0.043 0.000 1.168 8 H CA -0.670 55.390 56.048 0.020 0.000 1.247 8 H CB 1.452 31.188 29.762 -0.045 0.000 1.568 8 H HN -0.078 nan 8.280 nan 0.000 0.536 9 H N 0.112 119.208 119.070 0.044 0.000 2.930 9 H HA 0.391 4.945 4.556 -0.003 0.000 0.371 9 H C -1.372 173.831 175.328 -0.209 0.000 1.169 9 H CA -0.553 55.417 56.048 -0.130 0.000 1.157 9 H CB 1.162 30.817 29.762 -0.179 0.000 1.789 9 H HN 0.407 nan 8.280 nan 0.000 0.547 10 I N 3.747 123.950 120.570 -0.612 0.000 2.404 10 I HA 0.246 4.414 4.170 -0.003 0.000 0.293 10 I C -1.060 174.718 176.117 -0.565 0.000 0.992 10 I CA -0.517 60.542 61.300 -0.402 0.000 1.149 10 I CB 1.194 38.985 38.000 -0.349 0.000 1.315 10 I HN 0.491 nan 8.210 nan 0.000 0.446 11 Y N 4.878 125.137 120.300 -0.069 0.000 2.328 11 Y HA 0.493 5.042 4.550 -0.002 0.000 0.333 11 Y C -0.245 175.581 175.900 -0.123 0.000 0.958 11 Y CA -0.978 57.082 58.100 -0.067 0.000 1.167 11 Y CB 1.700 40.171 38.460 0.018 0.000 1.151 11 Y HN 0.160 nan 8.280 nan 0.000 0.470 12 V N 5.696 125.518 119.914 -0.155 0.000 2.348 12 V HA 0.201 4.320 4.120 -0.003 0.000 0.270 12 V C 0.042 176.166 176.094 0.049 0.000 1.037 12 V CA -0.679 61.532 62.300 -0.148 0.000 0.872 12 V CB 0.594 32.151 31.823 -0.443 0.000 1.002 12 V HN 0.603 nan 8.190 nan 0.000 0.464 13 L N 7.274 128.557 121.223 0.100 0.000 2.315 13 L HA 0.497 4.835 4.340 -0.003 0.000 0.283 13 L C 0.157 177.126 176.870 0.166 0.000 1.089 13 L CA 0.175 55.097 54.840 0.137 0.000 0.833 13 L CB 0.727 42.842 42.059 0.094 0.000 1.170 13 L HN 0.736 nan 8.230 nan 0.000 0.442 14 M N 2.003 121.737 119.600 0.223 0.000 2.796 14 M HA 1.013 5.491 4.480 -0.003 0.000 0.303 14 M C -0.040 176.399 176.300 0.232 0.000 1.240 14 M CA -0.532 54.894 55.300 0.211 0.000 0.831 14 M CB 2.545 35.278 32.600 0.221 0.000 1.750 14 M HN 0.488 nan 8.290 nan 0.000 0.484 15 G N 0.122 109.018 108.800 0.160 0.000 2.340 15 G HA2 0.308 4.267 3.960 -0.003 0.000 0.527 15 G HA3 0.308 4.267 3.960 -0.003 0.000 0.527 15 G C -1.018 173.928 174.900 0.077 0.000 1.381 15 G CA -0.578 44.642 45.100 0.201 0.000 1.001 15 G HN 1.614 nan 8.290 nan 0.000 0.626 16 V N -0.930 118.978 119.914 -0.011 0.000 3.185 16 V HA 0.743 4.861 4.120 -0.003 0.000 0.305 16 V C 1.364 177.455 176.094 -0.005 0.000 1.090 16 V CA 0.397 62.654 62.300 -0.072 0.000 1.107 16 V CB 1.314 32.974 31.823 -0.272 0.000 1.061 16 V HN 2.083 nan 8.190 nan 0.000 0.480 17 S N 2.238 117.944 115.700 0.010 0.000 2.575 17 S HA 0.413 4.882 4.470 -0.003 0.000 0.295 17 S C 1.321 175.930 174.600 0.015 0.000 1.267 17 S CA 0.882 59.098 58.200 0.027 0.000 1.074 17 S CB -0.617 62.599 63.200 0.027 0.000 0.829 17 S HN 2.680 nan 8.310 nan 0.000 0.497 18 G N 2.833 111.646 108.800 0.021 0.000 2.179 18 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.220 18 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.220 18 G C 0.677 175.587 174.900 0.017 0.000 0.990 18 G CA 0.520 45.628 45.100 0.012 0.000 0.646 18 G HN 1.489 nan 8.290 nan 0.000 0.517 19 S N 0.209 115.925 115.700 0.026 0.000 2.631 19 S HA 0.442 4.910 4.470 -0.003 0.000 0.217 19 S C 1.909 176.523 174.600 0.024 0.000 0.958 19 S CA 1.101 59.319 58.200 0.030 0.000 0.920 19 S CB 0.265 63.493 63.200 0.046 0.000 0.776 19 S HN 2.292 nan 8.310 nan 0.000 0.517 20 G N 1.929 110.743 108.800 0.023 0.000 2.176 20 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.252 20 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.252 20 G C 0.696 175.606 174.900 0.016 0.000 1.024 20 G CA 0.531 45.641 45.100 0.016 0.000 0.755 20 G HN 0.546 nan 8.290 nan 0.000 0.507 21 K N 0.153 120.575 120.400 0.037 0.000 2.009 21 K HA -0.091 4.228 4.320 -0.003 0.000 0.210 21 K C 2.696 179.312 176.600 0.025 0.000 1.049 21 K CA 1.747 58.060 56.287 0.042 0.000 0.929 21 K CB -0.320 32.227 32.500 0.079 0.000 0.714 21 K HN 0.378 nan 8.250 nan 0.000 0.440 22 S N 1.194 116.930 115.700 0.060 0.000 2.359 22 S HA -0.177 4.292 4.470 -0.003 0.000 0.224 22 S C 2.246 176.840 174.600 -0.009 0.000 1.035 22 S CA 1.312 59.569 58.200 0.097 0.000 1.018 22 S CB -0.371 62.911 63.200 0.137 0.000 0.876 22 S HN 0.455 nan 8.310 nan 0.000 0.448 23 A N 1.294 124.111 122.820 -0.005 0.000 1.883 23 A HA -0.076 4.242 4.320 -0.003 0.000 0.217 23 A C 2.387 179.918 177.584 -0.088 0.000 1.186 23 A CA 1.756 53.774 52.037 -0.031 0.000 0.624 23 A CB -1.018 17.975 19.000 -0.013 0.000 0.822 23 A HN 0.343 nan 8.150 nan 0.000 0.444 24 V N -0.206 119.654 119.914 -0.089 0.000 2.261 24 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 24 V C 3.080 179.048 176.094 -0.210 0.000 1.047 24 V CA 1.978 64.209 62.300 -0.115 0.000 1.015 24 V CB -1.343 30.434 31.823 -0.076 0.000 0.642 24 V HN 0.627 nan 8.190 nan 0.000 0.446 25 A N -0.178 122.459 122.820 -0.305 0.000 1.908 25 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 25 A C 2.486 179.538 177.584 -0.886 0.000 1.181 25 A CA 2.424 54.102 52.037 -0.600 0.000 0.627 25 A CB -0.801 17.740 19.000 -0.765 0.000 0.818 25 A HN 0.521 nan 8.150 nan 0.000 0.445 26 S N -0.557 114.656 115.700 -0.812 0.000 2.359 26 S HA -0.175 4.293 4.470 -0.003 0.000 0.224 26 S C 2.006 176.475 174.600 -0.220 0.000 1.035 26 S CA 1.641 59.549 58.200 -0.485 0.000 1.018 26 S CB -0.313 62.814 63.200 -0.122 0.000 0.876 26 S HN 0.693 nan 8.310 nan 0.000 0.448 27 E N 1.301 121.400 120.200 -0.169 0.000 2.047 27 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 27 E C 1.956 178.505 176.600 -0.085 0.000 0.987 27 E CA 1.036 57.384 56.400 -0.088 0.000 0.799 27 E CB -0.509 29.145 29.700 -0.077 0.000 0.752 27 E HN 0.236 nan 8.360 nan 0.000 0.449 28 V N 1.024 120.852 119.914 -0.143 0.000 2.287 28 V HA -0.315 3.803 4.120 -0.003 0.000 0.248 28 V C 2.403 178.417 176.094 -0.133 0.000 1.053 28 V CA 2.011 64.227 62.300 -0.139 0.000 1.027 28 V CB -1.122 30.605 31.823 -0.159 0.000 0.646 28 V HN 0.459 nan 8.190 nan 0.000 0.447 29 A N -0.879 121.847 122.820 -0.156 0.000 1.892 29 A HA -0.329 3.989 4.320 -0.003 0.000 0.218 29 A C 2.269 179.812 177.584 -0.068 0.000 1.188 29 A CA 2.242 54.230 52.037 -0.083 0.000 0.631 29 A CB -0.980 17.995 19.000 -0.040 0.000 0.822 29 A HN 0.731 nan 8.150 nan 0.000 0.447 30 H N -0.330 118.663 119.070 -0.129 0.000 2.321 30 H HA -0.130 4.432 4.556 0.010 0.000 0.300 30 H C 2.121 177.283 175.328 -0.276 0.000 1.087 30 H CA 2.093 58.054 56.048 -0.145 0.000 1.319 30 H CB -0.072 29.632 29.762 -0.097 0.000 1.379 30 H HN 0.655 nan 8.280 nan 0.000 0.501 31 Q N 0.067 119.727 119.800 -0.235 0.000 2.124 31 Q HA -0.067 4.272 4.340 -0.003 0.000 0.202 31 Q C 2.239 177.994 176.000 -0.410 0.000 0.977 31 Q CA 1.083 56.699 55.803 -0.312 0.000 0.850 31 Q CB 0.181 28.837 28.738 -0.136 0.000 0.901 31 Q HN 0.477 nan 8.270 nan 0.000 0.429 32 L N -0.419 120.634 121.223 -0.283 0.000 2.628 32 L HA 0.129 4.467 4.340 -0.003 0.000 0.229 32 L C -0.486 176.339 176.870 -0.076 0.000 1.137 32 L CA -0.154 54.595 54.840 -0.152 0.000 0.909 32 L CB -0.387 41.627 42.059 -0.076 0.000 1.137 32 L HN 0.336 nan 8.230 nan 0.000 0.470 33 H N -0.803 118.205 119.070 -0.103 0.000 2.713 33 H HA -0.152 4.404 4.556 0.000 0.000 0.311 33 H C 0.526 175.831 175.328 -0.039 0.000 1.175 33 H CA 0.341 56.339 56.048 -0.084 0.000 1.143 33 H CB -1.376 28.335 29.762 -0.085 0.000 1.434 33 H HN 0.522 nan 8.280 nan 0.000 0.418 34 A N 0.220 123.060 122.820 0.033 0.000 2.269 34 A HA 0.851 5.169 4.320 -0.003 0.000 0.319 34 A C 0.682 178.313 177.584 0.078 0.000 1.110 34 A CA -0.167 51.898 52.037 0.048 0.000 0.847 34 A CB 0.876 19.901 19.000 0.041 0.000 1.161 34 A HN 0.676 nan 8.150 nan 0.000 0.497 35 A N 0.027 122.892 122.820 0.075 0.000 2.386 35 A HA 0.593 4.911 4.320 -0.003 0.000 0.248 35 A C -0.719 176.985 177.584 0.200 0.000 1.082 35 A CA 0.045 52.141 52.037 0.097 0.000 0.789 35 A CB 0.001 19.023 19.000 0.038 0.000 1.025 35 A HN 1.536 nan 8.150 nan 0.000 0.490 36 F N 1.698 121.658 119.950 0.015 0.000 2.573 36 F HA 0.594 5.117 4.527 -0.006 0.000 0.316 36 F C -1.680 174.131 175.800 0.019 0.000 1.148 36 F CA -1.555 56.455 58.000 0.016 0.000 0.940 36 F CB 1.810 40.825 39.000 0.026 0.000 1.214 36 F HN 0.464 nan 8.300 nan 0.000 0.448 37 L N 6.286 127.199 121.223 -0.518 0.000 2.376 37 L HA 0.470 4.809 4.340 -0.003 0.000 0.275 37 L C -1.178 175.209 176.870 -0.806 0.000 0.987 37 L CA -0.253 54.209 54.840 -0.630 0.000 0.828 37 L CB 1.232 43.149 42.059 -0.236 0.000 1.249 37 L HN 0.608 nan 8.230 nan 0.000 0.409 38 D N 3.355 123.171 120.400 -0.973 0.000 2.352 38 D HA 0.217 4.855 4.640 -0.003 0.000 0.245 38 D C 1.229 177.208 176.300 -0.535 0.000 1.224 38 D CA 0.531 54.090 54.000 -0.736 0.000 0.879 38 D CB 1.782 41.914 40.800 -1.114 0.000 1.057 38 D HN 0.805 nan 8.370 nan 0.000 0.491 39 G N 3.748 112.411 108.800 -0.227 0.000 2.485 39 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.221 39 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.221 39 G C 1.176 176.168 174.900 0.153 0.000 1.115 39 G CA 0.340 45.403 45.100 -0.062 0.000 0.751 39 G HN 0.468 nan 8.290 nan 0.000 0.567 40 D N 0.247 120.655 120.400 0.013 0.000 2.265 40 D HA -0.083 4.556 4.640 -0.003 0.000 0.208 40 D C 1.901 178.329 176.300 0.213 0.000 0.977 40 D CA 0.511 54.574 54.000 0.105 0.000 0.871 40 D CB -0.367 40.443 40.800 0.017 0.000 0.925 40 D HN 0.564 nan 8.370 nan 0.000 0.485 41 F N -0.257 119.759 119.950 0.109 0.000 2.748 41 F HA 0.088 4.609 4.527 -0.010 0.000 0.299 41 F C 1.789 177.635 175.800 0.077 0.000 1.154 41 F CA -0.106 57.932 58.000 0.063 0.000 1.446 41 F CB 0.222 39.225 39.000 0.006 0.000 1.112 41 F HN -0.070 nan 8.300 nan 0.000 0.584 42 L N -1.081 120.313 121.223 0.285 0.000 2.640 42 L HA 0.114 4.452 4.340 -0.003 0.000 0.230 42 L C 0.114 177.145 176.870 0.269 0.000 1.123 42 L CA -0.048 54.930 54.840 0.231 0.000 0.900 42 L CB -0.837 41.318 42.059 0.160 0.000 1.146 42 L HN 0.078 nan 8.230 nan 0.000 0.484 43 H N 1.583 120.762 119.070 0.181 0.000 3.064 43 H HA 0.012 4.566 4.556 -0.004 0.000 0.329 43 H C -1.930 173.411 175.328 0.021 0.000 1.020 43 H CA -0.974 55.042 56.048 -0.054 0.000 1.402 43 H CB 0.267 29.834 29.762 -0.325 0.000 1.379 43 H HN -0.028 nan 8.280 nan 0.000 0.594 44 P HA -0.066 nan 4.420 nan 0.000 0.268 44 P C 0.665 178.000 177.300 0.060 0.000 1.208 44 P CA -0.180 62.981 63.100 0.102 0.000 0.777 44 P CB 0.782 32.535 31.700 0.089 0.000 0.875 45 R N 3.671 124.197 120.500 0.042 0.000 2.143 45 R HA -0.270 4.069 4.340 -0.003 0.000 0.239 45 R C 2.300 178.603 176.300 0.005 0.000 1.126 45 R CA 2.656 58.768 56.100 0.021 0.000 0.927 45 R CB -0.951 29.358 30.300 0.016 0.000 0.860 45 R HN 0.523 nan 8.270 nan 0.000 0.433 46 R N -0.170 120.334 120.500 0.006 0.000 2.119 46 R HA -0.170 4.169 4.340 -0.003 0.000 0.246 46 R C 2.014 178.295 176.300 -0.032 0.000 1.146 46 R CA 2.046 58.141 56.100 -0.008 0.000 0.962 46 R CB -1.092 29.209 30.300 0.001 0.000 0.863 46 R HN 0.444 nan 8.270 nan 0.000 0.442 47 N N 0.589 119.268 118.700 -0.034 0.000 2.166 47 N HA -0.064 4.674 4.740 -0.003 0.000 0.186 47 N C 1.854 177.270 175.510 -0.157 0.000 1.019 47 N CA 1.208 54.189 53.050 -0.115 0.000 0.856 47 N CB -0.040 38.369 38.487 -0.130 0.000 0.993 47 N HN 0.242 nan 8.380 nan 0.000 0.426 48 I N 1.605 122.123 120.570 -0.087 0.000 2.493 48 I HA -0.147 4.022 4.170 -0.003 0.000 0.254 48 I C 1.883 177.959 176.117 -0.068 0.000 1.160 48 I CA 1.001 62.254 61.300 -0.079 0.000 1.445 48 I CB -0.270 37.714 38.000 -0.026 0.000 1.086 48 I HN 0.117 nan 8.210 nan 0.000 0.433 49 E N 0.978 121.146 120.200 -0.053 0.000 2.106 49 E HA -0.160 4.189 4.350 -0.003 0.000 0.192 49 E C 2.057 178.627 176.600 -0.051 0.000 0.984 49 E CA 0.866 57.240 56.400 -0.042 0.000 0.806 49 E CB -0.039 29.644 29.700 -0.029 0.000 0.750 49 E HN 0.397 nan 8.360 nan 0.000 0.458 50 K N 0.280 120.639 120.400 -0.069 0.000 1.980 50 K HA 0.016 4.334 4.320 -0.003 0.000 0.208 50 K C 1.522 178.071 176.600 -0.084 0.000 1.043 50 K CA 0.199 56.443 56.287 -0.072 0.000 0.938 50 K CB -0.569 31.877 32.500 -0.091 0.000 0.724 50 K HN 0.109 nan 8.250 nan 0.000 0.438 57 L N 1.860 123.084 121.223 0.002 0.000 2.516 57 L HA 0.084 4.423 4.340 -0.003 0.000 0.288 57 L C 1.033 177.937 176.870 0.056 0.000 1.246 57 L CA 0.365 55.204 54.840 -0.002 0.000 0.844 57 L CB 0.369 42.398 42.059 -0.050 0.000 1.106 57 L HN 0.553 nan 8.230 nan 0.000 0.509 58 N N -0.545 118.191 118.700 0.060 0.000 2.530 58 N HA 0.156 4.894 4.740 -0.003 0.000 0.283 58 N C 0.141 175.738 175.510 0.146 0.000 1.238 58 N CA -0.716 52.394 53.050 0.101 0.000 0.971 58 N CB 0.524 39.054 38.487 0.072 0.000 1.195 58 N HN 0.348 nan 8.380 nan 0.000 0.583 59 D N -0.638 119.878 120.400 0.193 0.000 2.104 59 D HA -0.182 4.457 4.640 -0.003 0.000 0.194 59 D C 0.832 177.225 176.300 0.154 0.000 0.994 59 D CA 1.481 55.634 54.000 0.256 0.000 0.830 59 D CB -0.379 40.581 40.800 0.267 0.000 0.959 59 D HN 0.783 nan 8.370 nan 0.000 0.452 60 D N -0.044 120.423 120.400 0.112 0.000 2.178 60 D HA -0.118 4.520 4.640 -0.003 0.000 0.202 60 D C 1.367 177.709 176.300 0.070 0.000 0.974 60 D CA 0.815 54.865 54.000 0.083 0.000 0.841 60 D CB 0.225 41.063 40.800 0.063 0.000 0.953 60 D HN -0.003 nan 8.370 nan 0.000 0.478 61 D N -0.021 120.416 120.400 0.063 0.000 2.084 61 D HA -0.124 4.515 4.640 -0.003 0.000 0.194 61 D C 2.029 178.380 176.300 0.085 0.000 0.990 61 D CA 0.880 54.909 54.000 0.047 0.000 0.826 61 D CB -0.151 40.658 40.800 0.015 0.000 0.971 61 D HN 0.296 nan 8.370 nan 0.000 0.453 62 R N 0.683 121.234 120.500 0.085 0.000 2.236 62 R HA 0.009 4.347 4.340 -0.003 0.000 0.208 62 R C 2.152 178.512 176.300 0.100 0.000 1.036 62 R CA 0.233 56.415 56.100 0.138 0.000 1.001 62 R CB 0.069 30.313 30.300 -0.093 0.000 0.896 62 R HN 0.148 nan 8.270 nan 0.000 0.464 63 K N 1.523 121.957 120.400 0.057 0.000 2.000 63 K HA -0.156 4.163 4.320 -0.003 0.000 0.218 63 K C -0.829 175.794 176.600 0.040 0.000 1.053 63 K CA 1.730 58.040 56.287 0.037 0.000 0.946 63 K CB -0.770 31.767 32.500 0.061 0.000 0.723 63 K HN 0.035 nan 8.250 nan 0.000 0.446 64 P HA -0.163 nan 4.420 nan 0.000 0.218 64 P C 0.991 178.353 177.300 0.103 0.000 1.149 64 P CA 1.053 64.196 63.100 0.073 0.000 0.817 64 P CB -0.301 31.451 31.700 0.086 0.000 0.785 65 W N 1.118 122.372 121.300 -0.077 0.000 2.379 65 W HA -0.087 4.570 4.660 -0.005 0.000 0.307 65 W C 1.982 178.402 176.519 -0.166 0.000 1.200 65 W CA 1.167 58.424 57.345 -0.147 0.000 1.297 65 W CB -1.194 28.134 29.460 -0.220 0.000 1.140 65 W HN -0.235 nan 8.180 nan 0.000 0.507 66 L N 0.515 121.591 121.223 -0.245 0.000 2.141 66 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 66 L C 2.573 179.285 176.870 -0.264 0.000 1.094 66 L CA 1.536 56.121 54.840 -0.424 0.000 0.763 66 L CB -1.017 40.831 42.059 -0.352 0.000 0.908 66 L HN 0.036 nan 8.230 nan 0.000 0.437 67 Q N 0.365 120.077 119.800 -0.147 0.000 2.119 67 Q HA -0.133 4.205 4.340 -0.003 0.000 0.201 67 Q C 2.246 178.183 176.000 -0.105 0.000 0.972 67 Q CA 1.929 57.670 55.803 -0.104 0.000 0.847 67 Q CB -0.230 28.476 28.738 -0.053 0.000 0.903 67 Q HN 0.431 nan 8.270 nan 0.000 0.433 68 A N -0.033 122.727 122.820 -0.099 0.000 1.933 68 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 68 A C 2.090 179.594 177.584 -0.133 0.000 1.175 68 A CA 1.280 53.270 52.037 -0.077 0.000 0.628 68 A CB -0.690 18.298 19.000 -0.021 0.000 0.814 68 A HN 0.444 nan 8.150 nan 0.000 0.444 69 L N -0.123 120.948 121.223 -0.253 0.000 2.093 69 L HA -0.168 4.171 4.340 -0.003 0.000 0.208 69 L C 2.622 179.377 176.870 -0.192 0.000 1.085 69 L CA 1.287 55.956 54.840 -0.284 0.000 0.755 69 L CB -0.569 41.191 42.059 -0.499 0.000 0.904 69 L HN 0.578 nan 8.230 nan 0.000 0.435 70 N N 0.401 118.998 118.700 -0.171 0.000 2.084 70 N HA -0.221 4.518 4.740 -0.003 0.000 0.190 70 N C 1.328 176.808 175.510 -0.050 0.000 1.030 70 N CA 1.838 54.820 53.050 -0.112 0.000 0.849 70 N CB -0.003 38.417 38.487 -0.112 0.000 1.012 70 N HN 0.262 nan 8.380 nan 0.000 0.423 71 D N 0.793 121.165 120.400 -0.047 0.000 2.097 71 D HA -0.073 4.565 4.640 -0.003 0.000 0.195 71 D C 1.890 178.221 176.300 0.052 0.000 0.989 71 D CA 1.281 55.289 54.000 0.014 0.000 0.827 71 D CB -0.544 40.252 40.800 -0.006 0.000 0.966 71 D HN 0.409 nan 8.370 nan 0.000 0.456 72 A N 1.207 124.019 122.820 -0.013 0.000 1.883 72 A HA -0.109 4.210 4.320 -0.003 0.000 0.217 72 A C 2.348 179.915 177.584 -0.029 0.000 1.186 72 A CA 2.519 54.541 52.037 -0.024 0.000 0.624 72 A CB -0.861 18.102 19.000 -0.061 0.000 0.822 72 A HN 0.242 nan 8.150 nan 0.000 0.444 73 A N -1.258 121.533 122.820 -0.048 0.000 1.908 73 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 73 A C 2.056 179.623 177.584 -0.028 0.000 1.181 73 A CA 1.762 53.759 52.037 -0.067 0.000 0.627 73 A CB -0.749 18.187 19.000 -0.106 0.000 0.818 73 A HN 0.698 nan 8.150 nan 0.000 0.445 74 F N 0.965 120.852 119.950 -0.105 0.000 2.102 74 F HA -0.089 4.437 4.527 -0.003 0.000 0.298 74 F C 2.557 178.318 175.800 -0.064 0.000 1.105 74 F CA 1.203 59.150 58.000 -0.089 0.000 1.239 74 F CB -0.610 38.342 39.000 -0.079 0.000 0.991 74 F HN 0.253 nan 8.300 nan 0.000 0.474 75 A N 0.455 123.247 122.820 -0.047 0.000 1.883 75 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 75 A C 2.302 179.789 177.584 -0.162 0.000 1.186 75 A CA 2.144 54.109 52.037 -0.120 0.000 0.624 75 A CB -0.877 18.119 19.000 -0.008 0.000 0.822 75 A HN 0.519 nan 8.150 nan 0.000 0.444 76 M N -0.457 119.072 119.600 -0.118 0.000 2.159 76 M HA -0.222 4.257 4.480 -0.003 0.000 0.263 76 M C 2.265 178.491 176.300 -0.123 0.000 1.063 76 M CA 1.911 57.150 55.300 -0.102 0.000 1.110 76 M CB -0.366 32.189 32.600 -0.074 0.000 1.374 76 M HN 0.689 nan 8.290 nan 0.000 0.411 77 Q N 0.032 119.736 119.800 -0.160 0.000 2.436 77 Q HA -0.028 4.310 4.340 -0.003 0.000 0.209 77 Q C 1.554 177.541 176.000 -0.020 0.000 0.965 77 Q CA 1.019 56.758 55.803 -0.106 0.000 0.910 77 Q CB -0.421 28.233 28.738 -0.140 0.000 0.980 77 Q HN 0.392 nan 8.270 nan 0.000 0.491 78 R N 0.349 120.750 120.500 -0.165 0.000 2.092 78 R HA -0.041 4.297 4.340 -0.003 0.000 0.231 78 R C 1.345 177.675 176.300 0.050 0.000 1.119 78 R CA 1.819 57.853 56.100 -0.109 0.000 0.970 78 R CB -0.066 30.104 30.300 -0.217 0.000 0.864 78 R HN 0.608 nan 8.270 nan 0.000 0.440 79 T N -3.070 111.464 114.554 -0.033 0.000 3.043 79 T HA 0.212 4.561 4.350 -0.003 0.000 0.272 79 T C 0.153 174.739 174.700 -0.190 0.000 0.990 79 T CA -0.557 61.508 62.100 -0.058 0.000 0.897 79 T CB 0.210 69.049 68.868 -0.048 0.000 1.111 79 T HN -0.067 nan 8.240 nan 0.000 0.529 80 N N 1.381 119.899 118.700 -0.304 0.000 2.354 80 N HA 0.341 5.079 4.740 -0.003 0.000 0.287 80 N C 0.322 175.470 175.510 -0.604 0.000 1.016 80 N CA -0.598 52.248 53.050 -0.340 0.000 0.871 80 N CB 2.554 40.953 38.487 -0.146 0.000 1.299 80 N HN 0.076 nan 8.380 nan 0.000 0.482 81 K N 0.267 120.354 120.400 -0.521 0.000 2.057 81 K HA -0.004 4.314 4.320 -0.003 0.000 0.207 81 K C 0.319 176.890 176.600 -0.048 0.000 1.049 81 K CA 1.086 57.187 56.287 -0.310 0.000 0.931 81 K CB 0.216 32.661 32.500 -0.091 0.000 0.714 81 K HN 0.272 nan 8.250 nan 0.000 0.440 82 V N 1.133 121.039 119.914 -0.014 0.000 2.531 82 V HA 0.209 4.328 4.120 -0.003 0.000 0.301 82 V C -0.738 175.402 176.094 0.077 0.000 1.034 82 V CA -0.703 61.659 62.300 0.103 0.000 0.865 82 V CB 1.904 33.809 31.823 0.136 0.000 0.995 82 V HN 0.010 nan 8.190 nan 0.000 0.424 83 S N 5.385 121.147 115.700 0.104 0.000 2.521 83 S HA 0.761 5.229 4.470 -0.003 0.000 0.295 83 S C -0.780 173.906 174.600 0.143 0.000 1.098 83 S CA -0.583 57.666 58.200 0.081 0.000 0.999 83 S CB 1.468 64.667 63.200 -0.001 0.000 1.034 83 S HN 0.528 nan 8.310 nan 0.000 0.483 84 L N 3.739 125.067 121.223 0.175 0.000 2.333 84 L HA 0.639 4.977 4.340 -0.003 0.000 0.280 84 L C -0.950 176.076 176.870 0.260 0.000 1.004 84 L CA -0.557 54.410 54.840 0.212 0.000 0.820 84 L CB 1.264 43.429 42.059 0.175 0.000 1.247 84 L HN 0.500 nan 8.230 nan 0.000 0.416 85 I N 3.193 123.849 120.570 0.143 0.000 2.465 85 I HA 0.354 4.522 4.170 -0.003 0.000 0.291 85 I C -0.375 175.803 176.117 0.101 0.000 1.014 85 I CA -0.868 60.475 61.300 0.071 0.000 1.093 85 I CB 2.658 40.619 38.000 -0.065 0.000 1.267 85 I HN 0.202 nan 8.210 nan 0.000 0.431 86 V N 5.383 125.378 119.914 0.134 0.000 2.432 86 V HA 0.289 4.408 4.120 -0.003 0.000 0.275 86 V C -0.333 175.790 176.094 0.048 0.000 1.043 86 V CA -0.144 62.231 62.300 0.125 0.000 0.925 86 V CB 1.269 33.192 31.823 0.167 0.000 0.985 86 V HN 0.876 nan 8.190 nan 0.000 0.466 87 C N 4.611 123.951 119.300 0.067 0.000 2.817 87 C HA 0.346 4.804 4.460 -0.003 0.000 0.385 87 C C 1.600 176.674 174.990 0.140 0.000 1.050 87 C CA 0.005 59.054 59.018 0.052 0.000 1.245 87 C CB 1.012 28.653 27.740 -0.165 0.000 1.706 87 C HN 1.059 nan 8.230 nan 0.000 0.488 88 S N 4.265 120.102 115.700 0.228 0.000 2.387 88 S HA -0.088 4.380 4.470 -0.003 0.000 0.230 88 S C 1.495 176.195 174.600 0.167 0.000 1.035 88 S CA 1.595 59.912 58.200 0.195 0.000 1.014 88 S CB -0.536 62.794 63.200 0.218 0.000 0.836 88 S HN 2.694 nan 8.310 nan 0.000 0.466 89 A N 0.826 123.768 122.820 0.204 0.000 2.596 89 A HA -0.164 4.154 4.320 -0.003 0.000 0.300 89 A C 1.107 178.758 177.584 0.111 0.000 1.495 89 A CA 1.108 53.265 52.037 0.200 0.000 0.769 89 A CB -2.405 16.703 19.000 0.180 0.000 1.047 89 A HN 0.663 nan 8.150 nan 0.000 0.436 90 L N -1.384 119.941 121.223 0.169 0.000 2.083 90 L HA -0.084 4.254 4.340 -0.003 0.000 0.209 90 L C 1.462 178.231 176.870 -0.168 0.000 1.083 90 L CA 1.444 56.273 54.840 -0.018 0.000 0.752 90 L CB -0.317 41.766 42.059 0.040 0.000 0.899 90 L HN 0.536 nan 8.230 nan 0.000 0.433 91 K N 0.241 120.444 120.400 -0.328 0.000 2.110 91 K HA 0.105 4.423 4.320 -0.003 0.000 0.263 91 K C 0.699 177.091 176.600 -0.346 0.000 0.975 91 K CA -0.358 55.634 56.287 -0.491 0.000 0.895 91 K CB 2.100 34.013 32.500 -0.978 0.000 1.060 91 K HN -0.137 nan 8.250 nan 0.000 0.448 92 K N 1.766 122.020 120.400 -0.243 0.000 2.103 92 K HA -0.254 4.065 4.320 -0.003 0.000 0.207 92 K C 1.729 178.276 176.600 -0.088 0.000 1.048 92 K CA 1.610 57.791 56.287 -0.176 0.000 0.930 92 K CB -0.066 32.359 32.500 -0.125 0.000 0.716 92 K HN 0.602 nan 8.250 nan 0.000 0.444 93 H N -1.130 117.835 119.070 -0.175 0.000 2.421 93 H HA -0.151 4.403 4.556 -0.002 0.000 0.298 93 H C 1.362 176.746 175.328 0.094 0.000 1.087 93 H CA 1.459 57.475 56.048 -0.053 0.000 1.330 93 H CB 0.231 29.974 29.762 -0.033 0.000 1.388 93 H HN 0.284 nan 8.280 nan 0.000 0.526 94 Y N 0.985 121.218 120.300 -0.111 0.000 2.200 94 Y HA -0.102 4.446 4.550 -0.003 0.000 0.290 94 Y C 2.717 178.527 175.900 -0.149 0.000 1.137 94 Y CA 0.619 58.624 58.100 -0.159 0.000 1.163 94 Y CB -0.568 37.854 38.460 -0.062 0.000 0.988 94 Y HN 0.185 nan 8.280 nan 0.000 0.518 95 R N 0.006 120.506 120.500 0.000 0.000 2.073 95 R HA -0.146 4.192 4.340 -0.003 0.000 0.234 95 R C 1.729 178.050 176.300 0.034 0.000 1.134 95 R CA 1.500 57.557 56.100 -0.071 0.000 0.952 95 R CB -0.431 29.510 30.300 -0.599 0.000 0.850 95 R HN 0.247 nan 8.270 nan 0.000 0.433 96 D N 1.010 121.388 120.400 -0.035 0.000 2.149 96 D HA -0.151 4.487 4.640 -0.003 0.000 0.198 96 D C 1.992 178.273 176.300 -0.030 0.000 0.990 96 D CA 1.061 55.060 54.000 -0.002 0.000 0.839 96 D CB -0.145 40.675 40.800 0.034 0.000 0.948 96 D HN 0.176 nan 8.370 nan 0.000 0.460 97 L N 0.136 121.285 121.223 -0.124 0.000 2.046 97 L HA -0.147 4.192 4.340 -0.003 0.000 0.208 97 L C 2.536 179.362 176.870 -0.073 0.000 1.077 97 L CA 0.678 55.434 54.840 -0.139 0.000 0.747 97 L CB -0.313 41.611 42.059 -0.225 0.000 0.896 97 L HN 0.055 nan 8.230 nan 0.000 0.432 98 L N -0.809 120.401 121.223 -0.023 0.000 2.141 98 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 98 L C 2.734 179.599 176.870 -0.009 0.000 1.094 98 L CA 1.079 55.904 54.840 -0.024 0.000 0.763 98 L CB -0.487 41.594 42.059 0.037 0.000 0.908 98 L HN 0.221 nan 8.230 nan 0.000 0.437 99 R N 0.198 120.735 120.500 0.061 0.000 2.115 99 R HA -0.043 4.296 4.340 -0.003 0.000 0.230 99 R C 0.363 176.664 176.300 0.001 0.000 1.111 99 R CA 0.217 56.346 56.100 0.047 0.000 0.976 99 R CB -0.208 30.153 30.300 0.102 0.000 0.870 99 R HN 0.421 nan 8.270 nan 0.000 0.445 100 E N 0.678 120.870 120.200 -0.013 0.000 2.729 100 E HA -0.090 4.258 4.350 -0.003 0.000 0.246 100 E C 0.715 177.287 176.600 -0.045 0.000 0.984 100 E CA 0.635 57.019 56.400 -0.028 0.000 0.951 100 E CB 0.137 29.812 29.700 -0.042 0.000 0.914 100 E HN 0.499 nan 8.360 nan 0.000 0.509 101 G N 4.205 112.983 108.800 -0.038 0.000 2.180 101 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.263 101 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.263 101 G C 0.062 174.951 174.900 -0.018 0.000 0.989 101 G CA 0.104 45.175 45.100 -0.049 0.000 0.692 101 G HN 0.575 nan 8.290 nan 0.000 0.526 102 N N 0.018 118.705 118.700 -0.020 0.000 2.765 102 N HA 0.314 5.053 4.740 -0.003 0.000 0.277 102 N C -1.910 173.563 175.510 -0.062 0.000 1.750 102 N CA -1.018 52.005 53.050 -0.043 0.000 0.827 102 N CB 1.620 40.065 38.487 -0.070 0.000 1.200 102 N HN 0.094 nan 8.380 nan 0.000 0.494 103 P HA -0.072 nan 4.420 nan 0.000 0.220 103 P C 0.534 177.827 177.300 -0.011 0.000 1.148 103 P CA 1.144 64.263 63.100 0.031 0.000 0.803 103 P CB 0.140 31.925 31.700 0.142 0.000 0.782 104 N N 0.364 118.990 118.700 -0.124 0.000 2.484 104 N HA 0.046 4.785 4.740 -0.003 0.000 0.245 104 N C -0.169 174.855 175.510 -0.809 0.000 1.184 104 N CA -0.112 52.764 53.050 -0.290 0.000 0.884 104 N CB -0.808 37.543 38.487 -0.227 0.000 1.182 104 N HN 0.229 nan 8.380 nan 0.000 0.493 105 L N -0.288 120.599 121.223 -0.559 0.000 2.381 105 L HA 0.651 4.989 4.340 -0.003 0.000 0.268 105 L C -0.683 175.950 176.870 -0.395 0.000 0.997 105 L CA -0.451 54.018 54.840 -0.617 0.000 0.818 105 L CB 1.889 43.698 42.059 -0.416 0.000 1.310 105 L HN 0.232 nan 8.230 nan 0.000 0.416 106 S N 2.191 117.639 115.700 -0.420 0.000 2.661 106 S HA 0.719 5.187 4.470 -0.003 0.000 0.285 106 S C -1.133 173.286 174.600 -0.302 0.000 1.138 106 S CA -0.688 57.441 58.200 -0.119 0.000 0.855 106 S CB 1.544 64.851 63.200 0.178 0.000 1.136 106 S HN 0.390 nan 8.310 nan 0.000 0.484 107 F N 0.363 120.383 119.950 0.118 0.000 2.480 107 F HA 0.628 5.153 4.527 -0.003 0.000 0.329 107 F C -0.071 175.841 175.800 0.187 0.000 1.091 107 F CA -1.078 56.998 58.000 0.128 0.000 0.972 107 F CB 1.541 40.584 39.000 0.071 0.000 1.150 107 F HN 0.447 nan 8.300 nan 0.000 0.467 108 I N 3.757 124.522 120.570 0.326 0.000 2.390 108 I HA 0.126 4.295 4.170 -0.003 0.000 0.283 108 I C -1.213 175.078 176.117 0.290 0.000 1.016 108 I CA -0.932 60.524 61.300 0.259 0.000 1.151 108 I CB 0.976 39.072 38.000 0.160 0.000 1.293 108 I HN 0.466 nan 8.210 nan 0.000 0.458 109 Y N 7.894 128.273 120.300 0.132 0.000 2.539 109 Y HA 0.336 4.884 4.550 -0.003 0.000 0.352 109 Y C -0.406 175.532 175.900 0.062 0.000 1.004 109 Y CA -1.048 57.109 58.100 0.096 0.000 1.278 109 Y CB 0.480 38.986 38.460 0.076 0.000 1.136 109 Y HN 0.397 nan 8.280 nan 0.000 0.528 110 L N 7.901 129.234 121.223 0.183 0.000 2.433 110 L HA 0.208 4.547 4.340 -0.003 0.000 0.284 110 L C 0.196 176.946 176.870 -0.199 0.000 1.120 110 L CA 0.028 54.858 54.840 -0.016 0.000 0.879 110 L CB 0.107 42.195 42.059 0.050 0.000 1.232 110 L HN 0.515 nan 8.230 nan 0.000 0.454 111 K N 2.909 123.025 120.400 -0.472 0.000 2.206 111 K HA 0.713 5.031 4.320 -0.003 0.000 0.264 111 K C -0.322 176.157 176.600 -0.201 0.000 0.967 111 K CA -0.428 55.477 56.287 -0.637 0.000 0.844 111 K CB 1.738 33.663 32.500 -0.958 0.000 1.099 111 K HN 0.599 nan 8.250 nan 0.000 0.441 112 G N 2.532 111.316 108.800 -0.027 0.000 2.704 112 G HA2 0.235 4.193 3.960 -0.003 0.000 0.293 112 G HA3 0.235 4.193 3.960 -0.003 0.000 0.293 112 G C -1.483 173.551 174.900 0.223 0.000 1.421 112 G CA -0.686 44.458 45.100 0.072 0.000 0.870 112 G HN 0.574 nan 8.290 nan 0.000 0.492 113 D N -0.187 120.304 120.400 0.151 0.000 2.358 113 D HA 0.178 4.816 4.640 -0.003 0.000 0.244 113 D C 1.145 177.516 176.300 0.119 0.000 1.163 113 D CA -0.505 53.574 54.000 0.131 0.000 0.945 113 D CB 1.280 42.117 40.800 0.062 0.000 1.152 113 D HN 0.153 nan 8.370 nan 0.000 0.451 114 F N 1.501 121.281 119.950 -0.284 0.000 2.087 114 F HA -0.312 4.216 4.527 0.002 0.000 0.299 114 F C 1.679 177.434 175.800 -0.075 0.000 1.100 114 F CA 2.277 60.062 58.000 -0.357 0.000 1.226 114 F CB 0.040 38.709 39.000 -0.552 0.000 0.983 114 F HN 0.371 nan 8.300 nan 0.000 0.479 115 D N -0.386 120.089 120.400 0.124 0.000 2.144 115 D HA -0.162 4.476 4.640 -0.003 0.000 0.200 115 D C 2.098 178.381 176.300 -0.028 0.000 0.978 115 D CA 1.407 55.443 54.000 0.061 0.000 0.833 115 D CB -1.018 39.843 40.800 0.102 0.000 0.961 115 D HN 0.266 nan 8.370 nan 0.000 0.470 116 V N 0.942 120.855 119.914 -0.002 0.000 2.295 116 V HA -0.225 3.894 4.120 -0.003 0.000 0.246 116 V C 2.519 178.598 176.094 -0.026 0.000 1.049 116 V CA 1.382 63.680 62.300 -0.003 0.000 1.024 116 V CB -0.492 31.342 31.823 0.019 0.000 0.648 116 V HN 0.284 nan 8.190 nan 0.000 0.447 117 I N -0.015 120.538 120.570 -0.029 0.000 2.252 117 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 117 I C 2.613 178.652 176.117 -0.131 0.000 1.102 117 I CA 1.852 63.129 61.300 -0.038 0.000 1.385 117 I CB -0.501 37.533 38.000 0.057 0.000 1.064 117 I HN 0.453 nan 8.210 nan 0.000 0.414 118 E N 1.569 121.592 120.200 -0.296 0.000 2.058 118 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 118 E C 2.271 178.796 176.600 -0.125 0.000 0.997 118 E CA 2.159 58.372 56.400 -0.311 0.000 0.801 118 E CB -0.024 29.399 29.700 -0.461 0.000 0.746 118 E HN 0.501 nan 8.360 nan 0.000 0.450 119 S N 0.368 116.019 115.700 -0.082 0.000 2.399 119 S HA -0.215 4.254 4.470 -0.003 0.000 0.231 119 S C 2.152 176.736 174.600 -0.027 0.000 1.022 119 S CA 1.193 59.371 58.200 -0.036 0.000 0.983 119 S CB -0.374 62.815 63.200 -0.018 0.000 0.803 119 S HN 0.325 nan 8.310 nan 0.000 0.480 120 R N 0.706 121.188 120.500 -0.030 0.000 2.075 120 R HA 0.109 4.447 4.340 -0.003 0.000 0.232 120 R C 2.385 178.676 176.300 -0.015 0.000 1.126 120 R CA 1.319 57.409 56.100 -0.017 0.000 0.963 120 R CB -0.450 29.843 30.300 -0.011 0.000 0.858 120 R HN 0.479 nan 8.270 nan 0.000 0.435 121 L N 0.820 122.026 121.223 -0.028 0.000 2.046 121 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 121 L C 2.495 179.358 176.870 -0.012 0.000 1.077 121 L CA 1.523 56.351 54.840 -0.019 0.000 0.747 121 L CB -0.341 41.699 42.059 -0.033 0.000 0.896 121 L HN 0.185 nan 8.230 nan 0.000 0.432 122 K N -0.223 120.167 120.400 -0.017 0.000 2.209 122 K HA -0.138 4.180 4.320 -0.003 0.000 0.204 122 K C 2.054 178.653 176.600 -0.001 0.000 1.048 122 K CA 1.212 57.496 56.287 -0.005 0.000 0.940 122 K CB -0.099 32.399 32.500 -0.004 0.000 0.729 122 K HN 0.315 nan 8.250 nan 0.000 0.451 123 A N 1.329 124.148 122.820 -0.003 0.000 1.975 123 A HA -0.024 4.294 4.320 -0.003 0.000 0.215 123 A C 0.807 178.393 177.584 0.004 0.000 1.170 123 A CA 0.193 52.231 52.037 0.001 0.000 0.656 123 A CB -0.105 18.895 19.000 -0.001 0.000 0.821 123 A HN 0.165 nan 8.150 nan 0.000 0.449 124 R N 0.620 121.123 120.500 0.005 0.000 2.705 124 R HA 0.031 4.370 4.340 -0.003 0.000 0.264 124 R C 0.747 177.053 176.300 0.010 0.000 0.988 124 R CA 0.420 56.525 56.100 0.009 0.000 1.103 124 R CB 0.172 30.479 30.300 0.012 0.000 0.950 124 R HN 0.571 nan 8.270 nan 0.000 0.427 131 T N 1.739 116.330 114.554 0.062 0.000 2.850 131 T HA -0.387 3.962 4.350 -0.003 0.000 0.232 131 T C 1.430 176.216 174.700 0.143 0.000 1.186 131 T CA 2.630 64.794 62.100 0.106 0.000 1.104 131 T CB -0.537 68.398 68.868 0.111 0.000 0.792 131 T HN 0.399 nan 8.240 nan 0.000 0.505 132 Q N 0.010 119.873 119.800 0.105 0.000 2.084 132 Q HA 0.023 4.362 4.340 -0.003 0.000 0.202 132 Q C 2.216 178.287 176.000 0.119 0.000 0.978 132 Q CA 2.019 57.886 55.803 0.107 0.000 0.844 132 Q CB -0.348 28.432 28.738 0.070 0.000 0.898 132 Q HN 0.717 nan 8.270 nan 0.000 0.426 133 M N -0.792 118.864 119.600 0.094 0.000 2.149 133 M HA -0.173 4.306 4.480 -0.003 0.000 0.261 133 M C 1.668 178.046 176.300 0.131 0.000 1.064 133 M CA 1.297 56.651 55.300 0.089 0.000 1.102 133 M CB -0.175 32.459 32.600 0.056 0.000 1.369 133 M HN 0.397 nan 8.290 nan 0.000 0.408 134 L N -0.249 121.068 121.223 0.156 0.000 2.046 134 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 134 L C 2.116 179.240 176.870 0.422 0.000 1.077 134 L CA 1.621 56.594 54.840 0.223 0.000 0.747 134 L CB -0.792 41.335 42.059 0.113 0.000 0.896 134 L HN 0.210 nan 8.230 nan 0.000 0.432 135 V N -0.594 119.580 119.914 0.433 0.000 2.287 135 V HA -0.336 3.782 4.120 -0.003 0.000 0.248 135 V C 2.492 178.759 176.094 0.288 0.000 1.053 135 V CA 2.317 64.853 62.300 0.393 0.000 1.027 135 V CB -1.136 30.807 31.823 0.201 0.000 0.646 135 V HN 0.561 nan 8.190 nan 0.000 0.447 136 T N -0.930 113.745 114.554 0.201 0.000 2.746 136 T HA -0.224 4.124 4.350 -0.003 0.000 0.267 136 T C 1.983 176.772 174.700 0.149 0.000 1.039 136 T CA 1.329 63.515 62.100 0.144 0.000 1.142 136 T CB -0.285 68.644 68.868 0.102 0.000 0.866 136 T HN 0.420 nan 8.240 nan 0.000 0.444 137 Q N 0.259 120.151 119.800 0.153 0.000 2.062 137 Q HA -0.136 4.202 4.340 -0.003 0.000 0.209 137 Q C 2.129 178.160 176.000 0.052 0.000 0.996 137 Q CA 1.741 57.591 55.803 0.078 0.000 0.859 137 Q CB -0.727 28.032 28.738 0.036 0.000 0.920 137 Q HN 0.546 nan 8.270 nan 0.000 0.415 138 F N 1.062 121.094 119.950 0.135 0.000 2.186 138 F HA -0.138 4.386 4.527 -0.004 0.000 0.299 138 F C 2.355 178.205 175.800 0.084 0.000 1.090 138 F CA 1.130 59.209 58.000 0.132 0.000 1.307 138 F CB -0.032 39.083 39.000 0.193 0.000 1.019 138 F HN 0.176 nan 8.300 nan 0.000 0.489 139 E N -0.782 119.559 120.200 0.235 0.000 2.106 139 E HA -0.154 4.195 4.350 -0.003 0.000 0.192 139 E C 2.080 178.727 176.600 0.078 0.000 0.984 139 E CA 1.658 58.138 56.400 0.134 0.000 0.806 139 E CB -0.197 29.564 29.700 0.102 0.000 0.750 139 E HN 0.283 nan 8.360 nan 0.000 0.458 140 T N 1.213 115.806 114.554 0.065 0.000 2.857 140 T HA -0.057 4.292 4.350 -0.003 0.000 0.266 140 T C 0.648 175.335 174.700 -0.022 0.000 1.048 140 T CA 0.079 62.194 62.100 0.023 0.000 1.139 140 T CB -0.129 68.766 68.868 0.045 0.000 0.874 140 T HN 0.004 nan 8.240 nan 0.000 0.455 141 L N 2.798 124.004 121.223 -0.028 0.000 2.499 141 L HA 0.111 4.449 4.340 -0.003 0.000 0.273 141 L C -0.289 176.540 176.870 -0.069 0.000 1.195 141 L CA 0.393 55.183 54.840 -0.083 0.000 0.882 141 L CB 0.110 42.092 42.059 -0.128 0.000 1.133 141 L HN 0.145 nan 8.230 nan 0.000 0.483 142 Q N 4.989 124.714 119.800 -0.125 0.000 2.456 142 Q HA 0.300 4.638 4.340 -0.003 0.000 0.252 142 Q C -0.859 175.047 176.000 -0.156 0.000 1.042 142 Q CA -0.345 55.392 55.803 -0.110 0.000 0.766 142 Q CB 0.969 29.631 28.738 -0.126 0.000 1.196 142 Q HN 0.622 nan 8.270 nan 0.000 0.504 143 E N 3.397 123.536 120.200 -0.101 0.000 2.465 143 E HA 0.017 4.365 4.350 -0.003 0.000 0.260 143 E C -2.153 174.378 176.600 -0.115 0.000 0.980 143 E CA -1.414 54.910 56.400 -0.127 0.000 0.927 143 E CB -0.127 29.623 29.700 0.084 0.000 0.934 143 E HN 0.257 nan 8.360 nan 0.000 0.459 144 P HA -0.084 nan 4.420 nan 0.000 0.261 144 P C -0.032 177.248 177.300 -0.032 0.000 1.173 144 P CA 0.397 63.427 63.100 -0.118 0.000 0.760 144 P CB 0.594 32.224 31.700 -0.118 0.000 0.783 145 G N 1.485 110.265 108.800 -0.034 0.000 2.642 145 G HA2 0.438 4.397 3.960 -0.003 0.000 0.291 145 G HA3 0.438 4.397 3.960 -0.003 0.000 0.291 145 G C 0.885 175.788 174.900 0.005 0.000 1.345 145 G CA -0.128 44.968 45.100 -0.005 0.000 1.043 145 G HN 0.433 nan 8.290 nan 0.000 0.528 146 A N -0.421 122.406 122.820 0.011 0.000 2.121 146 A HA 0.002 4.321 4.320 -0.003 0.000 0.218 146 A C 1.858 179.449 177.584 0.012 0.000 1.154 146 A CA 2.031 54.078 52.037 0.017 0.000 0.679 146 A CB -0.424 18.587 19.000 0.017 0.000 0.795 146 A HN 0.625 nan 8.150 nan 0.000 0.458 147 D N 0.494 120.895 120.400 0.003 0.000 2.269 147 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 147 D C 0.219 176.521 176.300 0.003 0.000 0.963 147 D CA 0.572 54.573 54.000 0.001 0.000 0.864 147 D CB -0.483 40.313 40.800 -0.007 0.000 0.936 147 D HN 0.557 nan 8.370 nan 0.000 0.505 148 E N 0.542 120.739 120.200 -0.005 0.000 2.014 148 E HA 0.189 4.538 4.350 -0.003 0.000 0.275 148 E C 0.392 177.012 176.600 0.035 0.000 0.997 148 E CA -0.151 56.247 56.400 -0.002 0.000 0.804 148 E CB 0.896 30.561 29.700 -0.058 0.000 1.090 148 E HN 0.239 nan 8.360 nan 0.000 0.401 149 T N -1.374 113.212 114.554 0.053 0.000 3.107 149 T HA -0.057 4.291 4.350 -0.003 0.000 0.249 149 T C 0.634 175.394 174.700 0.100 0.000 1.096 149 T CA -0.200 61.941 62.100 0.068 0.000 1.012 149 T CB -0.054 68.848 68.868 0.057 0.000 0.977 149 T HN 0.297 nan 8.240 nan 0.000 0.527 150 D N 1.082 121.563 120.400 0.134 0.000 2.738 150 D HA 0.233 4.872 4.640 -0.003 0.000 0.246 150 D C -0.407 176.054 176.300 0.269 0.000 1.270 150 D CA -0.561 53.555 54.000 0.193 0.000 0.833 150 D CB -0.083 40.843 40.800 0.210 0.000 1.040 150 D HN 0.251 nan 8.370 nan 0.000 0.487 151 V N 1.067 121.106 119.914 0.207 0.000 2.444 151 V HA 0.381 4.499 4.120 -0.003 0.000 0.294 151 V C -0.095 176.119 176.094 0.199 0.000 1.022 151 V CA -0.755 61.685 62.300 0.233 0.000 0.850 151 V CB 1.667 33.572 31.823 0.136 0.000 0.992 151 V HN 0.158 nan 8.190 nan 0.000 0.426 152 L N 5.207 126.564 121.223 0.224 0.000 2.325 152 L HA 0.739 5.077 4.340 -0.003 0.000 0.278 152 L C -0.527 176.443 176.870 0.167 0.000 1.023 152 L CA -0.878 54.062 54.840 0.167 0.000 0.811 152 L CB 2.064 44.211 42.059 0.147 0.000 1.249 152 L HN 0.313 nan 8.230 nan 0.000 0.431 153 V N 2.954 122.933 119.914 0.108 0.000 2.459 153 V HA 0.530 4.649 4.120 -0.003 0.000 0.295 153 V C -0.206 175.883 176.094 -0.008 0.000 1.029 153 V CA -0.638 61.696 62.300 0.057 0.000 0.874 153 V CB 2.204 34.048 31.823 0.035 0.000 0.985 153 V HN 0.440 nan 8.190 nan 0.000 0.438 154 V N 2.816 122.697 119.914 -0.056 0.000 2.604 154 V HA 0.412 4.530 4.120 -0.003 0.000 0.305 154 V C -0.540 175.492 176.094 -0.104 0.000 1.043 154 V CA -0.670 61.595 62.300 -0.060 0.000 0.888 154 V CB 2.163 33.963 31.823 -0.038 0.000 0.995 154 V HN 0.900 nan 8.190 nan 0.000 0.429 155 D N 3.702 124.056 120.400 -0.077 0.000 2.325 155 D HA 0.205 4.844 4.640 -0.003 0.000 0.251 155 D C 1.051 177.316 176.300 -0.058 0.000 1.196 155 D CA -0.251 53.704 54.000 -0.075 0.000 0.866 155 D CB 1.237 42.008 40.800 -0.047 0.000 1.101 155 D HN 0.606 nan 8.370 nan 0.000 0.476 156 I N 0.356 120.891 120.570 -0.059 0.000 3.684 156 I HA 0.138 4.307 4.170 -0.003 0.000 0.304 156 I C 0.667 176.771 176.117 -0.020 0.000 1.278 156 I CA -0.027 61.252 61.300 -0.035 0.000 1.272 156 I CB 0.119 38.103 38.000 -0.027 0.000 1.029 156 I HN 0.054 nan 8.210 nan 0.000 0.458 157 D N 3.596 123.985 120.400 -0.018 0.000 2.885 157 D HA 0.077 4.716 4.640 -0.003 0.000 0.234 157 D C -0.209 176.085 176.300 -0.012 0.000 1.129 157 D CA 0.274 54.268 54.000 -0.009 0.000 0.991 157 D CB -0.223 40.575 40.800 -0.004 0.000 1.137 157 D HN 0.759 nan 8.370 nan 0.000 0.459 158 Q N -0.536 119.256 119.800 -0.014 0.000 2.479 158 Q HA 0.479 4.817 4.340 -0.003 0.000 0.276 158 Q C -2.982 173.009 176.000 -0.015 0.000 0.989 158 Q CA -1.845 53.949 55.803 -0.014 0.000 0.864 158 Q CB 0.764 29.492 28.738 -0.017 0.000 1.444 158 Q HN -0.183 nan 8.270 nan 0.000 0.388 159 P HA -0.143 nan 4.420 nan 0.000 0.269 159 P C 0.631 177.920 177.300 -0.018 0.000 1.185 159 P CA -0.126 62.966 63.100 -0.014 0.000 0.769 159 P CB 0.427 32.119 31.700 -0.013 0.000 0.809 160 L N 3.303 124.515 121.223 -0.018 0.000 2.021 160 L HA -0.257 4.081 4.340 -0.003 0.000 0.215 160 L C 2.067 178.920 176.870 -0.028 0.000 1.074 160 L CA 2.020 56.846 54.840 -0.023 0.000 0.760 160 L CB -1.066 40.980 42.059 -0.022 0.000 0.889 160 L HN 0.454 nan 8.230 nan 0.000 0.433 161 E N -0.735 119.450 120.200 -0.025 0.000 2.110 161 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 161 E C 2.188 178.771 176.600 -0.028 0.000 0.988 161 E CA 1.280 57.664 56.400 -0.027 0.000 0.804 161 E CB -1.229 28.458 29.700 -0.022 0.000 0.745 161 E HN 0.573 nan 8.360 nan 0.000 0.458 162 G N 1.659 110.444 108.800 -0.025 0.000 2.408 162 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.217 162 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.217 162 G C 1.841 176.722 174.900 -0.032 0.000 1.150 162 G CA 1.122 46.206 45.100 -0.026 0.000 0.776 162 G HN 0.224 nan 8.290 nan 0.000 0.542 163 V N 0.596 120.490 119.914 -0.033 0.000 2.358 163 V HA -0.162 3.956 4.120 -0.003 0.000 0.246 163 V C 2.990 179.056 176.094 -0.047 0.000 1.047 163 V CA 1.370 63.647 62.300 -0.038 0.000 1.035 163 V CB -0.514 31.288 31.823 -0.035 0.000 0.658 163 V HN 0.233 nan 8.190 nan 0.000 0.452 164 V N 0.525 120.409 119.914 -0.050 0.000 2.255 164 V HA -0.305 3.814 4.120 -0.003 0.000 0.247 164 V C 2.731 178.788 176.094 -0.062 0.000 1.051 164 V CA 2.334 64.597 62.300 -0.062 0.000 1.018 164 V CB -1.137 30.652 31.823 -0.058 0.000 0.641 164 V HN 0.571 nan 8.190 nan 0.000 0.445 165 A N -0.698 122.092 122.820 -0.050 0.000 1.969 165 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 165 A C 2.438 179.992 177.584 -0.050 0.000 1.169 165 A CA 1.973 53.981 52.037 -0.048 0.000 0.635 165 A CB -0.544 18.434 19.000 -0.037 0.000 0.810 165 A HN 0.527 nan 8.150 nan 0.000 0.445 166 S N -0.343 115.330 115.700 -0.047 0.000 2.383 166 S HA -0.115 4.353 4.470 -0.003 0.000 0.227 166 S C 1.996 176.561 174.600 -0.059 0.000 1.026 166 S CA 1.724 59.897 58.200 -0.045 0.000 0.981 166 S CB -0.480 62.697 63.200 -0.038 0.000 0.818 166 S HN 0.683 nan 8.310 nan 0.000 0.472 167 T N 2.507 117.019 114.554 -0.070 0.000 2.777 167 T HA 0.076 4.425 4.350 -0.003 0.000 0.266 167 T C 1.738 176.357 174.700 -0.135 0.000 1.040 167 T CA 0.888 62.931 62.100 -0.094 0.000 1.141 167 T CB -0.350 68.460 68.868 -0.095 0.000 0.868 167 T HN 0.277 nan 8.240 nan 0.000 0.444 168 I N 0.850 121.349 120.570 -0.117 0.000 2.226 168 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 168 I C 2.729 178.779 176.117 -0.112 0.000 1.100 168 I CA 1.404 62.629 61.300 -0.124 0.000 1.374 168 I CB -0.261 37.682 38.000 -0.094 0.000 1.057 168 I HN 0.340 nan 8.210 nan 0.000 0.413 169 E N 0.641 120.792 120.200 -0.082 0.000 2.058 169 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 169 E C 2.336 178.894 176.600 -0.071 0.000 0.997 169 E CA 1.594 57.956 56.400 -0.063 0.000 0.801 169 E CB 0.027 29.701 29.700 -0.044 0.000 0.746 169 E HN 0.222 nan 8.360 nan 0.000 0.450 170 V N 1.015 120.882 119.914 -0.079 0.000 2.380 170 V HA -0.274 3.845 4.120 -0.003 0.000 0.251 170 V C 2.248 178.261 176.094 -0.135 0.000 1.063 170 V CA 1.786 64.042 62.300 -0.074 0.000 1.055 170 V CB -0.311 31.481 31.823 -0.050 0.000 0.657 170 V HN 0.362 nan 8.190 nan 0.000 0.455 171 I N -1.018 119.398 120.570 -0.255 0.000 2.500 171 I HA -0.168 4.000 4.170 -0.003 0.000 0.252 171 I C 2.337 178.352 176.117 -0.169 0.000 1.142 171 I CA 1.344 62.392 61.300 -0.421 0.000 1.451 171 I CB -0.237 37.420 38.000 -0.571 0.000 1.093 171 I HN 0.218 nan 8.210 nan 0.000 0.430 172 K N 1.020 121.354 120.400 -0.110 0.000 2.314 172 K HA -0.065 4.253 4.320 -0.003 0.000 0.198 172 K C 2.022 178.604 176.600 -0.030 0.000 1.045 172 K CA 0.359 56.614 56.287 -0.053 0.000 0.988 172 K CB 0.019 32.491 32.500 -0.047 0.000 0.783 172 K HN 0.241 nan 8.250 nan 0.000 0.484 173 K N 1.112 121.494 120.400 -0.030 0.000 2.228 173 K HA -0.112 4.206 4.320 -0.003 0.000 0.205 173 K C 0.846 177.443 176.600 -0.005 0.000 1.045 173 K CA 1.440 57.718 56.287 -0.014 0.000 0.931 173 K CB -0.229 32.266 32.500 -0.008 0.000 0.727 173 K HN 0.071 nan 8.250 nan 0.000 0.458 174 G N 0.000 108.798 108.800 -0.004 0.000 5.446 174 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 174 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 174 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925