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 1s8a_1_D DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPQDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 1.290 121.501 120.200 0.018 0.000 2.259 2 E HA 0.665 5.015 4.350 -0.000 0.000 0.281 2 E C -1.684 174.923 176.600 0.013 0.000 1.037 2 E CA -0.016 56.395 56.400 0.019 0.000 0.854 2 E CB 0.721 30.439 29.700 0.031 0.000 1.051 2 E HN 0.580 nan 8.360 nan 0.000 0.409 3 L N 2.511 123.740 121.223 0.010 0.000 2.304 3 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 3 L C 0.444 177.332 176.870 0.029 0.000 1.010 3 L CA -0.819 54.028 54.840 0.011 0.000 0.813 3 L CB 2.054 44.113 42.059 -0.001 0.000 1.315 3 L HN 0.520 nan 8.230 nan 0.000 0.445 4 T N -1.182 113.397 114.554 0.041 0.000 2.647 4 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 4 T C -1.098 173.633 174.700 0.052 0.000 1.126 4 T CA -0.136 61.994 62.100 0.050 0.000 1.040 4 T CB 1.933 70.843 68.868 0.070 0.000 1.472 4 T HN 0.823 nan 8.240 nan 0.000 0.500 5 T N -0.176 114.408 114.554 0.050 0.000 2.924 5 T HA 0.804 5.154 4.350 -0.000 0.000 0.291 5 T C -0.650 174.080 174.700 0.051 0.000 1.045 5 T CA -0.852 61.276 62.100 0.047 0.000 1.015 5 T CB 1.813 70.699 68.868 0.030 0.000 1.103 5 T HN 0.803 nan 8.240 nan 0.000 0.496 6 R N 0.351 120.880 120.500 0.049 0.000 2.771 6 R HA 0.624 4.964 4.340 -0.000 0.000 0.274 6 R C -1.407 174.908 176.300 0.025 0.000 0.987 6 R CA -0.580 55.544 56.100 0.039 0.000 0.908 6 R CB 2.171 32.501 30.300 0.051 0.000 1.213 6 R HN 0.778 nan 8.270 nan 0.000 0.468 7 T N 4.664 119.227 114.554 0.015 0.000 2.809 7 T HA 0.351 4.701 4.350 -0.000 0.000 0.296 7 T C -0.209 174.497 174.700 0.009 0.000 1.015 7 T CA -0.578 61.528 62.100 0.010 0.000 0.954 7 T CB 0.545 69.417 68.868 0.006 0.000 0.950 7 T HN 0.324 nan 8.240 nan 0.000 0.450 8 L N 6.423 127.652 121.223 0.009 0.000 2.410 8 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 8 L C -1.661 175.214 176.870 0.009 0.000 1.152 8 L CA -1.910 52.936 54.840 0.010 0.000 0.855 8 L CB 0.120 42.179 42.059 -0.000 0.000 1.129 8 L HN 0.310 nan 8.230 nan 0.000 0.463 9 P HA 0.030 nan 4.420 nan 0.000 0.272 9 P C 0.198 177.498 177.300 -0.001 0.000 1.230 9 P CA -0.312 62.803 63.100 0.025 0.000 0.788 9 P CB 1.160 32.898 31.700 0.065 0.000 0.949 10 A N 2.880 125.698 122.820 -0.004 0.000 1.940 10 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 10 A C 1.584 179.168 177.584 -0.000 0.000 1.176 10 A CA 1.196 53.228 52.037 -0.008 0.000 0.631 10 A CB -0.725 18.273 19.000 -0.004 0.000 0.814 10 A HN 0.575 nan 8.150 nan 0.000 0.446 11 R N 1.272 121.757 120.500 -0.024 0.000 2.296 11 R HA 0.172 4.512 4.340 -0.000 0.000 0.327 11 R C -0.680 175.625 176.300 0.009 0.000 1.137 11 R CA -0.460 55.609 56.100 -0.050 0.000 1.020 11 R CB 0.264 30.486 30.300 -0.129 0.000 1.110 11 R HN 0.130 nan 8.270 nan 0.000 0.499 12 K N 2.635 123.144 120.400 0.183 0.000 2.258 12 K HA 0.080 4.400 4.320 -0.000 0.000 0.264 12 K C -0.534 176.013 176.600 -0.087 0.000 1.007 12 K CA -0.274 55.990 56.287 -0.038 0.000 0.941 12 K CB 0.630 32.947 32.500 -0.306 0.000 0.966 12 K HN 0.570 nan 8.250 nan 0.000 0.480 13 H N 1.082 120.199 119.070 0.077 0.000 2.641 13 H HA 0.353 4.909 4.556 -0.000 0.000 0.295 13 H C -0.249 175.138 175.328 0.099 0.000 1.070 13 H CA -0.258 55.882 56.048 0.154 0.000 1.257 13 H CB 0.209 29.996 29.762 0.041 0.000 1.393 13 H HN 0.291 nan 8.280 nan 0.000 0.464 14 I N 2.229 122.953 120.570 0.256 0.000 2.377 14 I HA 0.511 4.681 4.170 -0.000 0.000 0.293 14 I C 0.124 176.378 176.117 0.229 0.000 0.987 14 I CA -0.938 60.481 61.300 0.199 0.000 1.185 14 I CB 1.602 39.722 38.000 0.199 0.000 1.341 14 I HN 0.553 nan 8.210 nan 0.000 0.455 15 A N 7.699 130.589 122.820 0.116 0.000 2.304 15 A HA 0.840 5.159 4.320 -0.000 0.000 0.323 15 A C -0.740 176.866 177.584 0.036 0.000 1.195 15 A CA -0.486 51.601 52.037 0.083 0.000 0.826 15 A CB 0.686 19.674 19.000 -0.021 0.000 1.184 15 A HN 0.708 nan 8.150 nan 0.000 0.496 16 L N 3.193 124.436 121.223 0.033 0.000 2.343 16 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 16 L C -1.027 175.819 176.870 -0.040 0.000 0.996 16 L CA -0.706 54.121 54.840 -0.020 0.000 0.831 16 L CB 1.706 43.781 42.059 0.027 0.000 1.232 16 L HN 0.428 nan 8.230 nan 0.000 0.413 17 V N 1.954 121.828 119.914 -0.067 0.000 2.760 17 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 17 V C -0.419 175.773 176.094 0.164 0.000 1.077 17 V CA -0.536 61.749 62.300 -0.025 0.000 0.910 17 V CB 1.906 33.538 31.823 -0.319 0.000 1.008 17 V HN 0.842 nan 8.190 nan 0.000 0.424 18 A N 2.209 125.159 122.820 0.217 0.000 2.547 18 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 18 A C -1.027 176.770 177.584 0.355 0.000 1.056 18 A CA -0.611 51.595 52.037 0.281 0.000 0.688 18 A CB 1.067 20.187 19.000 0.201 0.000 1.282 18 A HN 0.958 nan 8.150 nan 0.000 0.400 19 H N 0.734 119.988 119.070 0.307 0.000 2.607 19 H HA 0.096 4.652 4.556 -0.000 0.000 0.367 19 H C 0.306 175.761 175.328 0.213 0.000 1.181 19 H CA -0.573 55.626 56.048 0.252 0.000 1.402 19 H CB 1.015 30.915 29.762 0.231 0.000 1.474 19 H HN 0.772 nan 8.280 nan 0.000 0.596 20 D N 1.145 121.738 120.400 0.322 0.000 2.154 20 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 20 D C 1.626 178.033 176.300 0.178 0.000 1.003 20 D CA 1.778 55.906 54.000 0.213 0.000 0.849 20 D CB -0.307 40.593 40.800 0.167 0.000 0.942 20 D HN 0.618 nan 8.370 nan 0.000 0.446 21 H N -1.198 117.939 119.070 0.112 0.000 2.545 21 H HA 0.059 4.615 4.556 -0.000 0.000 0.282 21 H C 1.771 177.143 175.328 0.073 0.000 1.020 21 H CA 0.493 56.586 56.048 0.074 0.000 1.243 21 H CB -0.065 29.726 29.762 0.048 0.000 1.377 21 H HN 0.205 nan 8.280 nan 0.000 0.581 22 C N -0.590 118.846 119.300 0.227 0.000 3.070 22 C HA 0.136 4.596 4.460 -0.000 0.000 0.280 22 C C 2.177 177.302 174.990 0.225 0.000 1.264 22 C CA -0.591 58.539 59.018 0.187 0.000 1.690 22 C CB 0.038 27.889 27.740 0.186 0.000 2.049 22 C HN 0.506 nan 8.230 nan 0.000 0.636 23 K N 1.430 121.945 120.400 0.191 0.000 2.020 23 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 23 K C 2.605 179.297 176.600 0.152 0.000 1.050 23 K CA 2.346 58.732 56.287 0.165 0.000 0.929 23 K CB -0.346 32.229 32.500 0.126 0.000 0.714 23 K HN 0.598 nan 8.250 nan 0.000 0.443 24 Q N 0.780 120.650 119.800 0.117 0.000 2.096 24 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 24 Q C 1.898 177.983 176.000 0.142 0.000 0.982 24 Q CA 2.188 58.053 55.803 0.103 0.000 0.850 24 Q CB -0.665 28.112 28.738 0.064 0.000 0.901 24 Q HN 0.286 nan 8.270 nan 0.000 0.422 25 M N -0.174 119.525 119.600 0.165 0.000 2.229 25 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 25 M C 1.977 178.498 176.300 0.369 0.000 1.063 25 M CA 1.256 56.678 55.300 0.204 0.000 1.114 25 M CB -0.227 32.442 32.600 0.114 0.000 1.387 25 M HN 0.488 nan 8.290 nan 0.000 0.420 26 L N -0.582 120.872 121.223 0.384 0.000 2.131 26 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 26 L C 1.932 178.981 176.870 0.299 0.000 1.087 26 L CA 1.527 56.571 54.840 0.339 0.000 0.767 26 L CB -0.508 41.629 42.059 0.130 0.000 0.917 26 L HN 0.240 nan 8.230 nan 0.000 0.441 27 M N -0.987 118.741 119.600 0.213 0.000 2.067 27 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 27 M C 2.592 178.988 176.300 0.160 0.000 1.069 27 M CA 1.963 57.358 55.300 0.157 0.000 1.117 27 M CB -1.716 30.949 32.600 0.109 0.000 1.334 27 M HN 0.479 nan 8.290 nan 0.000 0.407 28 S N -0.708 115.095 115.700 0.172 0.000 2.383 28 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 28 S C 1.746 176.449 174.600 0.172 0.000 1.030 28 S CA 1.318 59.600 58.200 0.137 0.000 1.002 28 S CB -0.411 62.868 63.200 0.131 0.000 0.829 28 S HN 0.586 nan 8.310 nan 0.000 0.467 29 W N 1.500 122.873 121.300 0.121 0.000 2.381 29 W HA -0.029 4.631 4.660 -0.000 0.000 0.301 29 W C 2.008 178.629 176.519 0.169 0.000 1.205 29 W CA 1.274 58.727 57.345 0.180 0.000 1.285 29 W CB -0.521 29.111 29.460 0.286 0.000 1.133 29 W HN 0.102 nan 8.180 nan 0.000 0.521 30 V N 1.011 121.079 119.914 0.256 0.000 2.261 30 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 30 V C 2.114 178.171 176.094 -0.061 0.000 1.047 30 V CA 2.452 64.798 62.300 0.076 0.000 1.015 30 V CB -1.010 30.903 31.823 0.150 0.000 0.642 30 V HN 0.171 nan 8.190 nan 0.000 0.446 31 E N -0.044 120.138 120.200 -0.029 0.000 2.153 31 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 31 E C 2.353 178.861 176.600 -0.152 0.000 0.988 31 E CA 1.207 57.569 56.400 -0.064 0.000 0.811 31 E CB -0.242 29.441 29.700 -0.029 0.000 0.746 31 E HN 0.462 nan 8.360 nan 0.000 0.466 32 R N 0.341 120.694 120.500 -0.246 0.000 2.189 32 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 32 R C 1.101 177.001 176.300 -0.667 0.000 1.092 32 R CA 1.090 56.929 56.100 -0.435 0.000 0.989 32 R CB 0.169 30.163 30.300 -0.510 0.000 0.876 32 R HN 0.244 nan 8.270 nan 0.000 0.457 33 H N -1.089 117.769 119.070 -0.354 0.000 2.785 33 H HA 0.058 4.614 4.556 -0.000 0.000 0.268 33 H C 0.885 176.075 175.328 -0.230 0.000 1.153 33 H CA -0.164 55.661 56.048 -0.371 0.000 1.111 33 H CB 0.680 30.031 29.762 -0.684 0.000 1.633 33 H HN 0.339 nan 8.280 nan 0.000 0.576 34 Q N 1.510 121.253 119.800 -0.094 0.000 2.133 34 Q HA -0.129 4.210 4.340 -0.000 0.000 0.208 34 Q C -0.891 175.101 176.000 -0.013 0.000 0.991 34 Q CA 1.876 57.655 55.803 -0.041 0.000 0.867 34 Q CB -0.289 28.425 28.738 -0.041 0.000 0.911 34 Q HN 0.299 nan 8.270 nan 0.000 0.417 35 P HA -0.195 nan 4.420 nan 0.000 0.215 35 P C 1.168 178.484 177.300 0.026 0.000 1.157 35 P CA 1.060 64.157 63.100 -0.005 0.000 0.874 35 P CB -0.078 31.612 31.700 -0.016 0.000 0.790 36 L N -1.193 120.057 121.223 0.046 0.000 2.068 36 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 36 L C 2.150 179.146 176.870 0.209 0.000 1.076 36 L CA 1.589 56.498 54.840 0.116 0.000 0.753 36 L CB -1.356 40.761 42.059 0.097 0.000 0.910 36 L HN -0.142 nan 8.230 nan 0.000 0.439 37 L N -0.570 120.738 121.223 0.143 0.000 2.187 37 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 37 L C 2.407 179.375 176.870 0.162 0.000 1.100 37 L CA 1.223 56.178 54.840 0.191 0.000 0.765 37 L CB -0.556 41.557 42.059 0.090 0.000 0.904 37 L HN 0.387 nan 8.230 nan 0.000 0.437 38 E N 0.106 120.356 120.200 0.083 0.000 2.204 38 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 38 E C 1.859 178.459 176.600 0.001 0.000 0.990 38 E CA 0.924 57.344 56.400 0.033 0.000 0.821 38 E CB 0.114 29.820 29.700 0.010 0.000 0.750 38 E HN 0.542 nan 8.360 nan 0.000 0.477 39 Q N -0.729 119.059 119.800 -0.020 0.000 2.403 39 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 39 Q C 0.036 175.794 176.000 -0.404 0.000 0.932 39 Q CA 0.250 55.940 55.803 -0.188 0.000 0.945 39 Q CB 0.373 28.974 28.738 -0.229 0.000 1.045 39 Q HN 0.276 nan 8.270 nan 0.000 0.511 40 H N -1.111 117.960 119.070 0.001 0.000 2.824 40 H HA 0.401 4.957 4.556 -0.000 0.000 0.345 40 H C -0.726 174.573 175.328 -0.049 0.000 1.252 40 H CA -0.949 55.081 56.048 -0.031 0.000 1.246 40 H CB 1.586 31.365 29.762 0.028 0.000 1.908 40 H HN -0.206 nan 8.280 nan 0.000 0.601 41 V N 3.020 122.964 119.914 0.049 0.000 2.350 41 V HA 0.217 4.337 4.120 -0.000 0.000 0.276 41 V C 0.216 176.371 176.094 0.102 0.000 1.028 41 V CA -0.508 61.790 62.300 -0.003 0.000 0.860 41 V CB 0.657 32.442 31.823 -0.065 0.000 0.990 41 V HN 0.293 nan 8.190 nan 0.000 0.453 42 L N 5.743 126.965 121.223 -0.001 0.000 2.309 42 L HA 0.626 4.966 4.340 -0.000 0.000 0.282 42 L C -0.868 175.939 176.870 -0.105 0.000 1.036 42 L CA -0.512 54.363 54.840 0.058 0.000 0.806 42 L CB 1.003 43.094 42.059 0.053 0.000 1.220 42 L HN 0.489 nan 8.230 nan 0.000 0.429 43 Y N 1.205 121.534 120.300 0.048 0.000 2.570 43 Y HA 0.855 5.404 4.550 -0.000 0.000 0.345 43 Y C 0.142 176.048 175.900 0.010 0.000 1.014 43 Y CA -0.811 57.306 58.100 0.028 0.000 1.063 43 Y CB 2.275 40.749 38.460 0.023 0.000 1.272 43 Y HN 0.670 nan 8.280 nan 0.000 0.477 44 A N -0.125 122.787 122.820 0.152 0.000 2.586 44 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 44 A C -0.741 176.870 177.584 0.045 0.000 1.062 44 A CA -0.672 51.408 52.037 0.072 0.000 0.666 44 A CB 0.328 19.360 19.000 0.054 0.000 1.281 44 A HN 0.715 nan 8.150 nan 0.000 0.421 45 T N -0.507 114.057 114.554 0.017 0.000 2.828 45 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 45 T C 1.621 176.340 174.700 0.031 0.000 1.019 45 T CA 0.231 62.340 62.100 0.015 0.000 1.031 45 T CB 0.793 69.665 68.868 0.007 0.000 1.001 45 T HN 1.894 nan 8.240 nan 0.000 0.531 46 G N 1.281 110.100 108.800 0.031 0.000 2.812 46 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 46 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 46 G C 1.489 176.411 174.900 0.037 0.000 1.287 46 G CA 1.769 46.888 45.100 0.032 0.000 0.796 46 G HN 0.806 nan 8.290 nan 0.000 0.649 47 T N 0.550 115.131 114.554 0.046 0.000 2.652 47 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 47 T C 2.557 177.289 174.700 0.053 0.000 1.039 47 T CA 2.073 64.204 62.100 0.050 0.000 1.153 47 T CB -0.896 68.009 68.868 0.062 0.000 0.863 47 T HN 0.340 nan 8.240 nan 0.000 0.428 48 T N 1.274 115.866 114.554 0.063 0.000 2.665 48 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 48 T C 2.247 176.978 174.700 0.050 0.000 1.035 48 T CA 1.491 63.630 62.100 0.064 0.000 1.151 48 T CB -1.024 67.884 68.868 0.066 0.000 0.862 48 T HN 0.556 nan 8.240 nan 0.000 0.438 49 G N 2.068 110.893 108.800 0.042 0.000 2.459 49 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 49 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 49 G C 1.649 176.565 174.900 0.027 0.000 1.183 49 G CA 0.745 45.864 45.100 0.032 0.000 0.776 49 G HN 0.432 nan 8.290 nan 0.000 0.552 50 N N 0.485 119.200 118.700 0.026 0.000 2.120 50 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 50 N C 2.372 177.897 175.510 0.025 0.000 1.024 50 N CA 0.801 53.864 53.050 0.021 0.000 0.852 50 N CB -0.245 38.255 38.487 0.021 0.000 1.003 50 N HN 0.293 nan 8.380 nan 0.000 0.424 51 L N 0.915 122.159 121.223 0.033 0.000 2.046 51 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 51 L C 2.264 179.156 176.870 0.037 0.000 1.077 51 L CA 0.975 55.837 54.840 0.037 0.000 0.747 51 L CB -0.411 41.676 42.059 0.047 0.000 0.896 51 L HN 0.100 nan 8.230 nan 0.000 0.432 52 I N -0.916 119.679 120.570 0.041 0.000 2.202 52 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 52 I C 2.646 178.781 176.117 0.029 0.000 1.091 52 I CA 1.004 62.330 61.300 0.043 0.000 1.368 52 I CB -0.263 37.768 38.000 0.052 0.000 1.058 52 I HN 0.159 nan 8.210 nan 0.000 0.410 53 S N 0.679 116.392 115.700 0.021 0.000 2.351 53 S HA -0.265 4.205 4.470 -0.000 0.000 0.220 53 S C 2.574 177.180 174.600 0.010 0.000 1.035 53 S CA 2.054 60.260 58.200 0.011 0.000 1.031 53 S CB -0.746 62.457 63.200 0.004 0.000 0.928 53 S HN 0.551 nan 8.310 nan 0.000 0.433 54 R N 0.978 121.485 120.500 0.012 0.000 2.127 54 R HA 0.154 4.494 4.340 -0.000 0.000 0.238 54 R C 2.318 178.625 176.300 0.011 0.000 1.134 54 R CA 1.888 57.994 56.100 0.011 0.000 0.975 54 R CB -1.562 28.746 30.300 0.013 0.000 0.865 54 R HN 0.534 nan 8.270 nan 0.000 0.447 55 A N -0.079 122.751 122.820 0.016 0.000 2.021 55 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 55 A C 2.352 179.943 177.584 0.011 0.000 1.163 55 A CA 1.946 53.992 52.037 0.016 0.000 0.676 55 A CB -0.060 18.954 19.000 0.023 0.000 0.818 55 A HN 0.697 nan 8.150 nan 0.000 0.453 56 T N -6.308 108.253 114.554 0.011 0.000 2.975 56 T HA 0.419 4.769 4.350 -0.000 0.000 0.257 56 T C 1.421 176.122 174.700 0.002 0.000 1.003 56 T CA 1.127 63.230 62.100 0.006 0.000 0.932 56 T CB 0.352 69.225 68.868 0.010 0.000 1.087 56 T HN 1.622 nan 8.240 nan 0.000 0.512 57 G N 1.863 110.664 108.800 0.003 0.000 2.184 57 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.264 57 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.264 57 G C 0.100 174.998 174.900 -0.004 0.000 0.975 57 G CA 0.447 45.546 45.100 -0.001 0.000 0.642 57 G HN 0.596 nan 8.290 nan 0.000 0.536 58 M N 0.864 120.464 119.600 -0.000 0.000 2.243 58 M HA 0.191 4.671 4.480 -0.000 0.000 0.341 58 M C 0.384 176.678 176.300 -0.011 0.000 1.130 58 M CA -0.261 55.037 55.300 -0.003 0.000 1.162 58 M CB 0.258 32.862 32.600 0.007 0.000 1.497 58 M HN 0.082 nan 8.290 nan 0.000 0.456 59 N N 1.947 120.634 118.700 -0.022 0.000 2.497 59 N HA 0.274 5.014 4.740 -0.000 0.000 0.271 59 N C -1.261 174.215 175.510 -0.057 0.000 1.142 59 N CA 0.077 53.104 53.050 -0.040 0.000 0.965 59 N CB 1.047 39.505 38.487 -0.049 0.000 1.077 59 N HN 0.292 nan 8.380 nan 0.000 0.462 60 V N 2.700 122.576 119.914 -0.064 0.000 2.623 60 V HA 0.215 4.335 4.120 -0.000 0.000 0.304 60 V C -0.164 175.863 176.094 -0.112 0.000 1.054 60 V CA -1.105 61.145 62.300 -0.083 0.000 0.882 60 V CB 1.976 33.782 31.823 -0.028 0.000 1.002 60 V HN 0.529 nan 8.190 nan 0.000 0.424 61 N N 3.791 122.362 118.700 -0.215 0.000 2.448 61 N HA 0.336 5.076 4.740 -0.000 0.000 0.250 61 N C 0.152 175.637 175.510 -0.042 0.000 1.136 61 N CA 0.033 52.972 53.050 -0.184 0.000 0.953 61 N CB 1.641 39.882 38.487 -0.410 0.000 1.251 61 N HN 0.859 nan 8.380 nan 0.000 0.502 62 A N 3.763 126.574 122.820 -0.014 0.000 2.362 62 A HA 0.413 4.732 4.320 -0.000 0.000 0.276 62 A C 0.721 178.323 177.584 0.030 0.000 1.153 62 A CA -0.308 51.739 52.037 0.017 0.000 0.813 62 A CB 0.546 19.553 19.000 0.011 0.000 1.081 62 A HN 0.492 nan 8.150 nan 0.000 0.507 63 M N 1.655 121.279 119.600 0.041 0.000 2.686 63 M HA 0.440 4.919 4.480 -0.000 0.000 0.262 63 M C 0.245 176.558 176.300 0.022 0.000 1.139 63 M CA -0.473 54.847 55.300 0.034 0.000 0.928 63 M CB -0.057 32.562 32.600 0.032 0.000 1.482 63 M HN 0.537 nan 8.290 nan 0.000 0.545 64 L N 0.283 121.515 121.223 0.016 0.000 2.476 64 L HA 0.128 4.468 4.340 -0.000 0.000 0.264 64 L C 0.975 177.856 176.870 0.018 0.000 1.224 64 L CA -0.167 54.682 54.840 0.015 0.000 0.821 64 L CB 0.285 42.350 42.059 0.011 0.000 1.101 64 L HN 0.687 nan 8.230 nan 0.000 0.488 65 S N 0.334 116.049 115.700 0.025 0.000 2.579 65 S HA 0.122 4.592 4.470 -0.000 0.000 0.275 65 S C 1.246 175.867 174.600 0.035 0.000 1.345 65 S CA 0.033 58.254 58.200 0.035 0.000 1.031 65 S CB 1.225 64.449 63.200 0.039 0.000 0.892 65 S HN 0.740 nan 8.310 nan 0.000 0.529 66 G N 4.258 113.089 108.800 0.051 0.000 2.514 66 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.217 66 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.217 66 G C -1.089 173.842 174.900 0.052 0.000 1.198 66 G CA 0.981 46.114 45.100 0.055 0.000 0.780 66 G HN 0.664 nan 8.290 nan 0.000 0.565 67 P HA -0.040 nan 4.420 nan 0.000 0.221 67 P C 1.774 179.091 177.300 0.028 0.000 1.145 67 P CA 1.022 64.146 63.100 0.040 0.000 0.795 67 P CB 0.057 31.778 31.700 0.036 0.000 0.775 68 M N -2.763 116.852 119.600 0.026 0.000 2.495 68 M HA 0.332 4.812 4.480 -0.000 0.000 0.237 68 M C 1.286 177.594 176.300 0.013 0.000 1.131 68 M CA 0.710 56.022 55.300 0.019 0.000 1.032 68 M CB -0.791 31.820 32.600 0.018 0.000 1.513 68 M HN 0.139 nan 8.290 nan 0.000 0.488 69 G N -0.791 108.016 108.800 0.012 0.000 2.260 69 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.179 69 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.179 69 G C 1.022 175.919 174.900 -0.006 0.000 1.002 69 G CA 0.014 45.117 45.100 0.004 0.000 0.677 69 G HN 0.469 nan 8.290 nan 0.000 0.486 70 G N 0.715 109.513 108.800 -0.003 0.000 2.450 70 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.220 70 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.220 70 G C 1.188 176.058 174.900 -0.050 0.000 1.130 70 G CA 1.826 46.916 45.100 -0.017 0.000 0.760 70 G HN 0.430 nan 8.290 nan 0.000 0.557 71 D N 0.200 120.568 120.400 -0.053 0.000 2.144 71 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 71 D C 2.642 178.894 176.300 -0.080 0.000 0.978 71 D CA 0.724 54.664 54.000 -0.101 0.000 0.833 71 D CB -0.157 40.608 40.800 -0.060 0.000 0.961 71 D HN 0.386 nan 8.370 nan 0.000 0.470 72 Q N -0.020 119.753 119.800 -0.045 0.000 2.245 72 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 72 Q C 2.097 178.067 176.000 -0.049 0.000 0.955 72 Q CA 0.598 56.378 55.803 -0.037 0.000 0.870 72 Q CB 0.070 28.796 28.738 -0.019 0.000 0.945 72 Q HN 0.414 nan 8.270 nan 0.000 0.461 73 Q N -0.143 119.628 119.800 -0.049 0.000 2.079 73 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 73 Q C 2.217 178.169 176.000 -0.080 0.000 0.974 73 Q CA 1.315 57.087 55.803 -0.052 0.000 0.840 73 Q CB 0.071 28.790 28.738 -0.032 0.000 0.898 73 Q HN 0.185 nan 8.270 nan 0.000 0.430 74 V N 0.483 120.342 119.914 -0.093 0.000 2.295 74 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 74 V C 2.253 178.269 176.094 -0.131 0.000 1.049 74 V CA 1.988 64.213 62.300 -0.125 0.000 1.024 74 V CB -1.214 30.519 31.823 -0.150 0.000 0.648 74 V HN 0.542 nan 8.190 nan 0.000 0.447 75 G N -0.289 108.449 108.800 -0.103 0.000 2.440 75 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.218 75 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.218 75 G C 1.782 176.623 174.900 -0.099 0.000 1.154 75 G CA 1.219 46.273 45.100 -0.076 0.000 0.767 75 G HN 0.617 nan 8.290 nan 0.000 0.552 76 A N 0.680 123.438 122.820 -0.102 0.000 1.883 76 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 76 A C 2.458 179.927 177.584 -0.193 0.000 1.186 76 A CA 1.469 53.432 52.037 -0.124 0.000 0.624 76 A CB -0.481 18.462 19.000 -0.095 0.000 0.822 76 A HN 0.364 nan 8.150 nan 0.000 0.444 77 L N -0.630 120.474 121.223 -0.197 0.000 2.083 77 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 77 L C 2.489 179.169 176.870 -0.317 0.000 1.083 77 L CA 1.093 55.779 54.840 -0.256 0.000 0.752 77 L CB -0.563 41.330 42.059 -0.277 0.000 0.899 77 L HN 0.399 nan 8.230 nan 0.000 0.433 78 I N -0.156 120.242 120.570 -0.286 0.000 2.179 78 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 78 I C 2.819 178.579 176.117 -0.595 0.000 1.088 78 I CA 1.685 62.797 61.300 -0.313 0.000 1.357 78 I CB -0.347 37.556 38.000 -0.162 0.000 1.051 78 I HN 0.351 nan 8.210 nan 0.000 0.409 79 S N 0.212 115.526 115.700 -0.642 0.000 2.419 79 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 79 S C 1.624 175.592 174.600 -1.054 0.000 1.016 79 S CA 1.121 58.630 58.200 -1.152 0.000 0.974 79 S CB -0.456 62.521 63.200 -0.373 0.000 0.786 79 S HN 0.495 nan 8.310 nan 0.000 0.492 80 E N 0.711 120.538 120.200 -0.621 0.000 2.489 80 E HA 0.275 4.625 4.350 -0.000 0.000 0.193 80 E C 1.112 177.442 176.600 -0.450 0.000 1.057 80 E CA 0.173 56.289 56.400 -0.474 0.000 0.866 80 E CB -0.203 29.308 29.700 -0.314 0.000 0.916 80 E HN 0.726 nan 8.360 nan 0.000 0.500 81 G N 1.861 110.348 108.800 -0.522 0.000 2.147 81 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.244 81 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.244 81 G C 0.733 175.446 174.900 -0.312 0.000 1.005 81 G CA 0.634 45.508 45.100 -0.378 0.000 0.713 81 G HN 0.264 nan 8.290 nan 0.000 0.515 82 K N -0.873 119.318 120.400 -0.348 0.000 2.367 82 K HA 0.324 4.644 4.320 -0.000 0.000 0.194 82 K C 0.672 177.008 176.600 -0.440 0.000 1.027 82 K CA 0.226 56.272 56.287 -0.402 0.000 1.075 82 K CB 0.621 32.898 32.500 -0.373 0.000 0.845 82 K HN 0.356 nan 8.250 nan 0.000 0.529 83 I N 1.315 121.692 120.570 -0.322 0.000 2.465 83 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 83 I C 0.038 176.092 176.117 -0.104 0.000 1.014 83 I CA -0.215 60.946 61.300 -0.230 0.000 1.093 83 I CB 1.792 39.647 38.000 -0.242 0.000 1.267 83 I HN -0.012 nan 8.210 nan 0.000 0.431 84 D N 4.025 124.420 120.400 -0.008 0.000 2.423 84 D HA 0.150 4.790 4.640 -0.000 0.000 0.212 84 D C 0.151 176.472 176.300 0.035 0.000 1.060 84 D CA 0.816 54.826 54.000 0.016 0.000 0.872 84 D CB 1.755 42.581 40.800 0.043 0.000 1.012 84 D HN 0.175 nan 8.370 nan 0.000 0.503 85 V N 1.569 121.512 119.914 0.050 0.000 2.851 85 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 85 V C -1.291 174.842 176.094 0.065 0.000 1.129 85 V CA -0.987 61.365 62.300 0.088 0.000 0.932 85 V CB 3.029 34.950 31.823 0.162 0.000 1.024 85 V HN -0.077 nan 8.190 nan 0.000 0.426 86 L N 5.787 127.047 121.223 0.062 0.000 2.349 86 L HA 0.686 5.026 4.340 -0.000 0.000 0.278 86 L C -1.006 175.887 176.870 0.038 0.000 0.996 86 L CA -0.079 54.784 54.840 0.039 0.000 0.825 86 L CB 1.400 43.486 42.059 0.044 0.000 1.243 86 L HN 0.487 nan 8.230 nan 0.000 0.412 87 I N 6.596 127.153 120.570 -0.022 0.000 2.371 87 I HA 0.271 4.441 4.170 -0.000 0.000 0.282 87 I C -0.858 175.211 176.117 -0.080 0.000 1.031 87 I CA -0.092 61.116 61.300 -0.154 0.000 1.180 87 I CB 0.502 38.278 38.000 -0.373 0.000 1.336 87 I HN 0.609 nan 8.210 nan 0.000 0.467 88 F N 6.559 126.449 119.950 -0.100 0.000 2.430 88 F HA 0.451 4.978 4.527 -0.000 0.000 0.362 88 F C -0.625 175.314 175.800 0.232 0.000 1.103 88 F CA -0.735 57.270 58.000 0.009 0.000 1.045 88 F CB 0.868 39.910 39.000 0.071 0.000 1.276 88 F HN 0.243 nan 8.300 nan 0.000 0.444 89 F N 7.285 127.310 119.950 0.127 0.000 2.451 89 F HA 0.113 4.640 4.527 -0.000 0.000 0.356 89 F C 0.208 175.826 175.800 -0.304 0.000 1.178 89 F CA -0.917 56.993 58.000 -0.149 0.000 1.210 89 F CB 0.193 39.134 39.000 -0.098 0.000 1.504 89 F HN 0.454 nan 8.300 nan 0.000 0.598 90 W N 2.344 123.289 121.300 -0.591 0.000 2.303 90 W HA 0.279 4.939 4.660 -0.000 0.000 0.334 90 W C -0.526 175.838 176.519 -0.258 0.000 1.197 90 W CA -1.034 55.781 57.345 -0.884 0.000 1.262 90 W CB 0.407 29.153 29.460 -1.191 0.000 1.153 90 W HN 0.238 nan 8.180 nan 0.000 0.596 91 D N 4.146 124.681 120.400 0.224 0.000 2.352 91 D HA 0.111 4.751 4.640 -0.000 0.000 0.245 91 D C -1.119 175.123 176.300 -0.096 0.000 1.224 91 D CA -2.061 51.961 54.000 0.037 0.000 0.879 91 D CB 1.350 42.251 40.800 0.168 0.000 1.057 91 D HN 0.137 nan 8.370 nan 0.000 0.491 92 P HA 0.040 nan 4.420 nan 0.000 0.249 92 P C 0.794 178.011 177.300 -0.139 0.000 1.229 92 P CA 0.260 63.102 63.100 -0.430 0.000 0.788 92 P CB 0.462 31.759 31.700 -0.672 0.000 1.072 93 L N -1.165 119.983 121.223 -0.125 0.000 3.069 93 L HA 0.347 4.686 4.340 -0.000 0.000 0.271 93 L C 0.010 176.820 176.870 -0.100 0.000 1.201 93 L CA 0.060 54.842 54.840 -0.095 0.000 1.015 93 L CB 0.104 42.098 42.059 -0.108 0.000 1.371 93 L HN -0.148 nan 8.230 nan 0.000 0.574 94 N N 1.176 119.825 118.700 -0.084 0.000 2.549 94 N HA 0.350 5.090 4.740 -0.000 0.000 0.290 94 N C -0.588 174.905 175.510 -0.029 0.000 1.122 94 N CA -0.158 52.826 53.050 -0.110 0.000 0.885 94 N CB 2.361 40.674 38.487 -0.291 0.000 1.455 94 N HN -0.031 nan 8.380 nan 0.000 0.521 95 A N 1.547 124.360 122.820 -0.012 0.000 2.511 95 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 95 A C 0.617 178.188 177.584 -0.021 0.000 1.069 95 A CA -0.180 51.864 52.037 0.010 0.000 0.763 95 A CB 0.060 19.065 19.000 0.008 0.000 1.001 95 A HN 0.429 nan 8.150 nan 0.000 0.498 96 V N 0.953 120.854 119.914 -0.021 0.000 2.715 96 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 96 V C -1.641 174.440 176.094 -0.021 0.000 1.054 96 V CA -1.615 60.649 62.300 -0.061 0.000 0.928 96 V CB 1.500 33.221 31.823 -0.171 0.000 1.007 96 V HN 0.707 nan 8.190 nan 0.000 0.437 97 P HA -0.161 nan 4.420 nan 0.000 0.218 97 P C 0.906 178.211 177.300 0.008 0.000 1.149 97 P CA 1.313 64.412 63.100 -0.002 0.000 0.817 97 P CB 0.204 31.905 31.700 0.000 0.000 0.785 98 Q N 0.214 120.023 119.800 0.015 0.000 2.247 98 Q HA 0.010 4.350 4.340 -0.000 0.000 0.234 98 Q C 0.757 176.788 176.000 0.053 0.000 0.899 98 Q CA 0.252 56.077 55.803 0.037 0.000 0.951 98 Q CB -0.542 28.229 28.738 0.055 0.000 1.057 98 Q HN 0.127 nan 8.270 nan 0.000 0.444 99 D N 2.466 122.885 120.400 0.032 0.000 2.158 99 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 99 D C -0.730 175.573 176.300 0.004 0.000 0.995 99 D CA 1.615 55.629 54.000 0.023 0.000 0.846 99 D CB -0.187 40.615 40.800 0.002 0.000 0.941 99 D HN 0.318 nan 8.370 nan 0.000 0.456 100 P HA -0.091 nan 4.420 nan 0.000 0.217 100 P C 0.624 177.930 177.300 0.008 0.000 1.150 100 P CA 1.343 64.442 63.100 -0.003 0.000 0.832 100 P CB -0.023 31.677 31.700 0.000 0.000 0.787 101 D N -0.164 120.254 120.400 0.029 0.000 2.144 101 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 101 D C 2.071 178.411 176.300 0.067 0.000 0.984 101 D CA 0.788 54.812 54.000 0.040 0.000 0.834 101 D CB -0.874 39.956 40.800 0.050 0.000 0.955 101 D HN -0.001 nan 8.370 nan 0.000 0.465 102 V N 0.460 120.437 119.914 0.105 0.000 2.307 102 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 102 V C 2.156 178.265 176.094 0.024 0.000 1.045 102 V CA 1.533 63.936 62.300 0.171 0.000 1.024 102 V CB -0.321 31.572 31.823 0.116 0.000 0.651 102 V HN 0.045 nan 8.190 nan 0.000 0.449 103 K N 0.730 121.089 120.400 -0.068 0.000 2.057 103 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 103 K C 2.201 178.776 176.600 -0.042 0.000 1.049 103 K CA 1.542 57.767 56.287 -0.103 0.000 0.931 103 K CB -0.980 31.459 32.500 -0.102 0.000 0.714 103 K HN 0.456 nan 8.250 nan 0.000 0.440 104 A N 0.635 123.447 122.820 -0.013 0.000 1.902 104 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 104 A C 2.103 179.695 177.584 0.012 0.000 1.181 104 A CA 1.454 53.491 52.037 -0.000 0.000 0.623 104 A CB -0.671 18.331 19.000 0.005 0.000 0.818 104 A HN 0.247 nan 8.150 nan 0.000 0.443 105 L N -0.045 121.192 121.223 0.022 0.000 1.994 105 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 105 L C 2.310 179.211 176.870 0.051 0.000 1.071 105 L CA 1.820 56.672 54.840 0.020 0.000 0.745 105 L CB -0.625 41.424 42.059 -0.015 0.000 0.892 105 L HN 0.411 nan 8.230 nan 0.000 0.431 106 L N -0.762 120.502 121.223 0.069 0.000 2.083 106 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 106 L C 2.800 179.683 176.870 0.023 0.000 1.083 106 L CA 1.473 56.345 54.840 0.054 0.000 0.752 106 L CB -0.638 41.407 42.059 -0.023 0.000 0.899 106 L HN 0.346 nan 8.230 nan 0.000 0.433 107 R N 0.611 121.112 120.500 0.002 0.000 2.073 107 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 107 R C 2.369 178.673 176.300 0.007 0.000 1.134 107 R CA 1.429 57.523 56.100 -0.009 0.000 0.952 107 R CB -0.207 30.081 30.300 -0.019 0.000 0.850 107 R HN 0.313 nan 8.270 nan 0.000 0.433 108 L N 0.156 121.406 121.223 0.046 0.000 2.046 108 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 108 L C 2.678 179.651 176.870 0.172 0.000 1.077 108 L CA 1.337 56.251 54.840 0.124 0.000 0.747 108 L CB -0.570 41.589 42.059 0.167 0.000 0.896 108 L HN 0.346 nan 8.230 nan 0.000 0.432 109 A N -0.656 122.236 122.820 0.119 0.000 1.978 109 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 109 A C 2.305 179.945 177.584 0.095 0.000 1.170 109 A CA 2.334 54.442 52.037 0.119 0.000 0.636 109 A CB -0.759 18.295 19.000 0.090 0.000 0.810 109 A HN 0.417 nan 8.150 nan 0.000 0.448 110 T N -0.614 113.968 114.554 0.047 0.000 2.770 110 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 110 T C 1.914 176.590 174.700 -0.039 0.000 1.039 110 T CA 1.388 63.493 62.100 0.008 0.000 1.142 110 T CB -0.446 68.415 68.868 -0.012 0.000 0.868 110 T HN 0.149 nan 8.240 nan 0.000 0.435 111 V N 0.078 119.930 119.914 -0.102 0.000 2.252 111 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 111 V C 1.852 177.728 176.094 -0.363 0.000 1.056 111 V CA 1.520 63.648 62.300 -0.288 0.000 1.022 111 V CB -0.697 30.864 31.823 -0.437 0.000 0.641 111 V HN 0.643 nan 8.190 nan 0.000 0.445 112 W N -0.325 120.947 121.300 -0.047 0.000 3.310 112 W HA 0.217 4.877 4.660 -0.000 0.000 0.259 112 W C 1.149 177.651 176.519 -0.029 0.000 1.324 112 W CA 0.253 57.571 57.345 -0.046 0.000 1.636 112 W CB -0.749 28.675 29.460 -0.060 0.000 1.104 112 W HN 0.392 nan 8.180 nan 0.000 0.722 113 N N 1.687 120.454 118.700 0.111 0.000 2.686 113 N HA -0.228 4.512 4.740 -0.000 0.000 0.261 113 N C -0.614 174.957 175.510 0.102 0.000 1.001 113 N CA 1.111 54.210 53.050 0.082 0.000 0.764 113 N CB -1.209 37.308 38.487 0.051 0.000 0.898 113 N HN 0.418 nan 8.380 nan 0.000 0.544 114 I N -2.728 117.906 120.570 0.107 0.000 2.693 114 I HA 0.746 4.916 4.170 -0.000 0.000 0.303 114 I C -2.142 174.027 176.117 0.087 0.000 1.025 114 I CA -2.646 58.709 61.300 0.091 0.000 1.086 114 I CB 1.907 39.955 38.000 0.080 0.000 1.268 114 I HN -0.143 nan 8.210 nan 0.000 0.440 115 P HA 0.149 nan 4.420 nan 0.000 0.262 115 P C -1.042 176.319 177.300 0.101 0.000 1.182 115 P CA 0.110 63.275 63.100 0.109 0.000 0.761 115 P CB 0.651 32.439 31.700 0.147 0.000 0.795 116 V N 2.668 122.638 119.914 0.094 0.000 2.760 116 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 116 V C -0.304 175.844 176.094 0.090 0.000 1.077 116 V CA -0.821 61.537 62.300 0.095 0.000 0.910 116 V CB 2.112 33.996 31.823 0.102 0.000 1.008 116 V HN 0.592 nan 8.190 nan 0.000 0.424 117 A N 2.056 124.931 122.820 0.092 0.000 2.356 117 A HA 0.742 5.062 4.320 -0.000 0.000 0.310 117 A C 0.460 178.146 177.584 0.169 0.000 1.075 117 A CA 0.152 52.242 52.037 0.088 0.000 0.746 117 A CB 1.736 20.758 19.000 0.036 0.000 1.221 117 A HN 1.062 nan 8.150 nan 0.000 0.443 118 T N -1.458 113.178 114.554 0.137 0.000 3.054 118 T HA 0.244 4.594 4.350 -0.000 0.000 0.255 118 T C 0.270 174.903 174.700 -0.111 0.000 1.035 118 T CA 0.394 62.579 62.100 0.141 0.000 0.941 118 T CB -0.595 68.387 68.868 0.190 0.000 1.026 118 T HN 0.828 nan 8.240 nan 0.000 0.533 119 N N -0.759 117.823 118.700 -0.197 0.000 2.853 119 N HA 0.415 5.155 4.740 -0.000 0.000 0.258 119 N C 0.549 175.760 175.510 -0.498 0.000 1.444 119 N CA -0.910 51.792 53.050 -0.580 0.000 0.837 119 N CB 1.111 39.358 38.487 -0.401 0.000 1.489 119 N HN -0.183 nan 8.380 nan 0.000 0.529 120 V N -0.009 119.546 119.914 -0.599 0.000 2.343 120 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 120 V C 2.434 178.528 176.094 -0.000 0.000 1.051 120 V CA 2.655 64.811 62.300 -0.240 0.000 1.036 120 V CB -1.418 30.336 31.823 -0.116 0.000 0.654 120 V HN 0.866 nan 8.190 nan 0.000 0.451 121 A N -0.148 122.664 122.820 -0.014 0.000 1.908 121 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 121 A C 2.403 180.075 177.584 0.147 0.000 1.181 121 A CA 2.658 54.757 52.037 0.103 0.000 0.627 121 A CB -1.023 17.981 19.000 0.007 0.000 0.818 121 A HN 0.518 nan 8.150 nan 0.000 0.445 122 T N 0.195 114.753 114.554 0.006 0.000 2.777 122 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 122 T C 2.220 176.987 174.700 0.111 0.000 1.040 122 T CA 1.450 63.561 62.100 0.018 0.000 1.141 122 T CB -0.438 68.414 68.868 -0.026 0.000 0.868 122 T HN 0.600 nan 8.240 nan 0.000 0.444 123 A N 1.954 124.805 122.820 0.051 0.000 1.933 123 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 123 A C 2.116 179.875 177.584 0.291 0.000 1.175 123 A CA 1.680 53.707 52.037 -0.017 0.000 0.628 123 A CB -0.576 18.074 19.000 -0.584 0.000 0.814 123 A HN 0.326 nan 8.150 nan 0.000 0.444 124 D N -1.087 119.554 120.400 0.401 0.000 2.117 124 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 124 D C 1.559 177.971 176.300 0.187 0.000 0.982 124 D CA 0.913 55.130 54.000 0.362 0.000 0.828 124 D CB -0.385 40.638 40.800 0.371 0.000 0.967 124 D HN 0.425 nan 8.370 nan 0.000 0.464 125 F N 0.980 120.966 119.950 0.060 0.000 2.171 125 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 125 F C 2.368 178.173 175.800 0.008 0.000 1.090 125 F CA 0.659 58.677 58.000 0.030 0.000 1.293 125 F CB -0.339 38.681 39.000 0.032 0.000 1.013 125 F HN -0.055 nan 8.300 nan 0.000 0.486 126 I N -0.943 119.742 120.570 0.191 0.000 2.233 126 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 126 I C 2.360 178.397 176.117 -0.133 0.000 1.093 126 I CA 1.019 62.376 61.300 0.095 0.000 1.380 126 I CB -0.449 37.617 38.000 0.111 0.000 1.067 126 I HN 0.031 nan 8.210 nan 0.000 0.413 127 I N 0.798 121.187 120.570 -0.301 0.000 2.361 127 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 127 I C 2.223 178.058 176.117 -0.469 0.000 1.133 127 I CA 1.807 62.666 61.300 -0.734 0.000 1.413 127 I CB -0.287 37.347 38.000 -0.610 0.000 1.073 127 I HN 0.233 nan 8.210 nan 0.000 0.424 128 Q N -0.807 118.853 119.800 -0.233 0.000 2.403 128 Q HA 0.127 4.467 4.340 -0.000 0.000 0.203 128 Q C 0.889 176.837 176.000 -0.086 0.000 0.932 128 Q CA -0.097 55.617 55.803 -0.148 0.000 0.945 128 Q CB 0.203 28.849 28.738 -0.155 0.000 1.045 128 Q HN 0.331 nan 8.270 nan 0.000 0.511 129 S N 1.198 116.878 115.700 -0.035 0.000 2.549 129 S HA 0.057 4.526 4.470 -0.000 0.000 0.283 129 S C -1.631 172.994 174.600 0.041 0.000 1.320 129 S CA -1.389 56.830 58.200 0.031 0.000 1.058 129 S CB 0.737 64.008 63.200 0.120 0.000 0.882 129 S HN 0.025 nan 8.310 nan 0.000 0.498 130 P HA -0.134 nan 4.420 nan 0.000 0.215 130 P C 0.516 177.725 177.300 -0.151 0.000 1.157 130 P CA 1.334 64.332 63.100 -0.169 0.000 0.874 130 P CB 0.016 31.498 31.700 -0.363 0.000 0.790 131 H N -2.739 116.401 119.070 0.117 0.000 2.555 131 H HA 0.124 4.680 4.556 -0.000 0.000 0.283 131 H C 1.322 176.723 175.328 0.121 0.000 1.037 131 H CA -0.068 56.041 56.048 0.101 0.000 1.169 131 H CB -0.833 28.973 29.762 0.073 0.000 1.375 131 H HN 0.194 nan 8.280 nan 0.000 0.582 132 F N 1.790 121.799 119.950 0.100 0.000 2.365 132 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 132 F C 1.221 177.086 175.800 0.109 0.000 1.090 132 F CA 0.864 58.908 58.000 0.075 0.000 1.408 132 F CB 0.312 39.329 39.000 0.027 0.000 1.060 132 F HN 0.029 nan 8.300 nan 0.000 0.534 133 N N 0.149 118.933 118.700 0.140 0.000 2.203 133 N HA 0.045 4.785 4.740 -0.000 0.000 0.207 133 N C -0.680 174.872 175.510 0.070 0.000 1.130 133 N CA 0.173 53.292 53.050 0.115 0.000 0.861 133 N CB 0.197 38.793 38.487 0.181 0.000 1.005 133 N HN 0.271 nan 8.380 nan 0.000 0.507 134 D N 0.324 120.773 120.400 0.080 0.000 2.392 134 D HA 0.395 5.035 4.640 -0.000 0.000 0.246 134 D C -0.052 176.266 176.300 0.030 0.000 1.013 134 D CA -0.554 53.494 54.000 0.080 0.000 0.993 134 D CB 1.574 42.474 40.800 0.167 0.000 1.219 134 D HN -0.050 nan 8.370 nan 0.000 0.538 135 A N 0.382 123.211 122.820 0.016 0.000 2.409 135 A HA 0.484 4.804 4.320 -0.000 0.000 0.262 135 A C -0.310 177.264 177.584 -0.016 0.000 1.113 135 A CA -0.249 51.787 52.037 -0.002 0.000 0.790 135 A CB 0.294 19.293 19.000 -0.002 0.000 1.046 135 A HN 0.273 nan 8.150 nan 0.000 0.496 136 V N 3.355 123.261 119.914 -0.015 0.000 2.638 136 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 136 V C -1.000 175.089 176.094 -0.009 0.000 1.052 136 V CA -0.958 61.328 62.300 -0.022 0.000 0.885 136 V CB 2.034 33.858 31.823 0.002 0.000 0.999 136 V HN 0.891 nan 8.190 nan 0.000 0.424 137 D N 4.705 125.096 120.400 -0.014 0.000 2.264 137 D HA 0.554 5.194 4.640 -0.000 0.000 0.250 137 D C -0.129 176.179 176.300 0.013 0.000 1.113 137 D CA 0.179 54.179 54.000 0.001 0.000 0.871 137 D CB 1.785 42.583 40.800 -0.003 0.000 1.167 137 D HN 0.626 nan 8.370 nan 0.000 0.447 138 I N -1.574 119.012 120.570 0.027 0.000 2.646 138 I HA 0.466 4.636 4.170 -0.000 0.000 0.299 138 I C -0.777 175.367 176.117 0.044 0.000 1.036 138 I CA -1.141 60.182 61.300 0.038 0.000 1.074 138 I CB 1.702 39.733 38.000 0.052 0.000 1.258 138 I HN -0.011 nan 8.210 nan 0.000 0.430 139 L N 5.859 127.105 121.223 0.039 0.000 2.305 139 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 139 L C -0.174 176.723 176.870 0.045 0.000 1.085 139 L CA -0.516 54.346 54.840 0.035 0.000 0.813 139 L CB 1.142 43.212 42.059 0.019 0.000 1.157 139 L HN 0.637 nan 8.230 nan 0.000 0.436 140 I N 0.953 121.558 120.570 0.060 0.000 2.934 140 I HA 0.624 4.794 4.170 -0.000 0.000 0.306 140 I C -2.709 173.413 176.117 0.009 0.000 1.110 140 I CA -2.959 58.384 61.300 0.072 0.000 1.019 140 I CB 2.036 40.182 38.000 0.244 0.000 1.227 140 I HN 0.247 nan 8.210 nan 0.000 0.434 141 P HA 0.004 nan 4.420 nan 0.000 0.266 141 P C -0.981 176.327 177.300 0.014 0.000 1.195 141 P CA 0.174 63.180 63.100 -0.156 0.000 0.768 141 P CB 0.329 31.773 31.700 -0.428 0.000 0.838 142 D N 2.296 122.726 120.400 0.050 0.000 2.483 142 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 142 D C 0.788 177.197 176.300 0.182 0.000 1.173 142 D CA -0.278 53.794 54.000 0.120 0.000 0.964 142 D CB -0.487 40.360 40.800 0.079 0.000 1.046 142 D HN 0.301 nan 8.370 nan 0.000 0.517 143 Y N 3.069 123.452 120.300 0.137 0.000 2.151 143 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 143 Y C 1.954 177.994 175.900 0.234 0.000 1.166 143 Y CA 1.990 60.218 58.100 0.213 0.000 1.163 143 Y CB -0.031 38.585 38.460 0.259 0.000 0.974 143 Y HN 0.365 nan 8.280 nan 0.000 0.511 144 Q N -0.150 119.719 119.800 0.115 0.000 1.956 144 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 144 Q C 2.707 178.674 176.000 -0.056 0.000 0.998 144 Q CA 3.331 59.136 55.803 0.004 0.000 0.855 144 Q CB -0.668 28.107 28.738 0.062 0.000 0.928 144 Q HN 0.469 nan 8.270 nan 0.000 0.418 145 R N -0.401 120.101 120.500 0.004 0.000 2.117 145 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 145 R C 2.120 178.401 176.300 -0.031 0.000 1.143 145 R CA 1.971 58.066 56.100 -0.009 0.000 0.968 145 R CB -1.968 28.345 30.300 0.022 0.000 0.863 145 R HN 0.607 nan 8.270 nan 0.000 0.444 146 Y N 0.545 120.765 120.300 -0.133 0.000 2.089 146 Y HA -0.130 4.420 4.550 -0.000 0.000 0.282 146 Y C 2.148 177.919 175.900 -0.215 0.000 1.139 146 Y CA 1.968 59.975 58.100 -0.155 0.000 1.123 146 Y CB -0.542 37.833 38.460 -0.141 0.000 0.980 146 Y HN 0.190 nan 8.280 nan 0.000 0.493 147 L N 0.824 121.724 121.223 -0.539 0.000 2.141 147 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 147 L C 2.391 179.047 176.870 -0.356 0.000 1.094 147 L CA 1.924 56.414 54.840 -0.583 0.000 0.763 147 L CB -1.244 40.470 42.059 -0.575 0.000 0.908 147 L HN 0.335 nan 8.230 nan 0.000 0.437 148 A N -0.747 121.923 122.820 -0.249 0.000 1.902 148 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 148 A C 1.997 179.486 177.584 -0.158 0.000 1.181 148 A CA 1.905 53.847 52.037 -0.157 0.000 0.623 148 A CB -0.796 18.143 19.000 -0.101 0.000 0.818 148 A HN 0.492 nan 8.150 nan 0.000 0.443 149 D N -0.642 119.648 120.400 -0.183 0.000 2.178 149 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 149 D C 2.137 178.327 176.300 -0.184 0.000 0.974 149 D CA 0.639 54.545 54.000 -0.157 0.000 0.841 149 D CB -0.257 40.461 40.800 -0.138 0.000 0.953 149 D HN 0.274 nan 8.370 nan 0.000 0.478 150 R N -0.052 120.280 120.500 -0.280 0.000 2.096 150 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 150 R C 0.758 176.964 176.300 -0.157 0.000 1.127 150 R CA 0.659 56.608 56.100 -0.253 0.000 0.968 150 R CB -0.404 29.677 30.300 -0.364 0.000 0.861 150 R HN 0.262 nan 8.270 nan 0.000 0.440 151 L N 0.000 121.138 121.223 -0.142 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 151 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502