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 1n3t_1_F DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY SVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 S N 1.198 116.906 115.700 0.014 0.000 3.049 2 S HA 0.533 5.003 4.470 0.000 0.000 0.182 2 S C 0.649 175.259 174.600 0.017 0.000 0.725 2 S CA 0.320 58.528 58.200 0.013 0.000 0.811 2 S CB 0.092 63.295 63.200 0.005 0.000 0.801 2 S HN 0.447 nan 8.310 nan 0.000 0.627 3 L N -0.389 120.839 121.223 0.008 0.000 3.236 3 L HA 0.528 4.869 4.340 0.000 0.000 0.225 3 L C -0.781 176.089 176.870 0.000 0.000 1.995 3 L CA -0.406 54.440 54.840 0.010 0.000 2.089 3 L CB 1.031 43.083 42.059 -0.012 0.000 2.074 3 L HN 0.486 nan 8.230 nan 0.000 0.567 4 S N -1.531 114.151 115.700 -0.029 0.000 2.595 4 S HA 0.415 4.885 4.470 0.000 0.000 0.281 4 S C -0.028 174.526 174.600 -0.076 0.000 1.117 4 S CA -0.774 57.406 58.200 -0.033 0.000 0.873 4 S CB 2.445 65.641 63.200 -0.006 0.000 1.108 4 S HN 0.463 nan 8.310 nan 0.000 0.477 5 K N 1.014 121.381 120.400 -0.054 0.000 2.009 5 K HA -0.138 4.182 4.320 0.000 0.000 0.210 5 K C 1.692 178.228 176.600 -0.106 0.000 1.049 5 K CA 2.148 58.396 56.287 -0.065 0.000 0.929 5 K CB -0.337 32.142 32.500 -0.035 0.000 0.714 5 K HN 0.680 nan 8.250 nan 0.000 0.440 6 E N 0.798 120.937 120.200 -0.103 0.000 2.031 6 E HA -0.180 4.170 4.350 0.000 0.000 0.193 6 E C 1.988 178.346 176.600 -0.404 0.000 0.994 6 E CA 1.366 57.678 56.400 -0.145 0.000 0.800 6 E CB -0.339 29.358 29.700 -0.005 0.000 0.752 6 E HN 0.339 nan 8.360 nan 0.000 0.447 7 A N 1.325 123.781 122.820 -0.608 0.000 1.940 7 A HA -0.297 4.024 4.320 0.000 0.000 0.221 7 A C 2.364 179.588 177.584 -0.600 0.000 1.190 7 A CA 2.482 53.950 52.037 -0.948 0.000 0.647 7 A CB -1.173 17.538 19.000 -0.481 0.000 0.821 7 A HN 0.315 nan 8.150 nan 0.000 0.457 8 A N -0.380 122.234 122.820 -0.344 0.000 1.835 8 A HA -0.079 4.241 4.320 0.000 0.000 0.215 8 A C 2.174 179.630 177.584 -0.214 0.000 1.199 8 A CA 1.595 53.494 52.037 -0.230 0.000 0.615 8 A CB -0.899 18.015 19.000 -0.143 0.000 0.838 8 A HN 0.507 nan 8.150 nan 0.000 0.444 9 L N -0.436 120.682 121.223 -0.174 0.000 2.034 9 L HA -0.277 4.063 4.340 0.000 0.000 0.217 9 L C 2.584 179.384 176.870 -0.117 0.000 1.077 9 L CA 1.762 56.528 54.840 -0.125 0.000 0.769 9 L CB -0.816 41.191 42.059 -0.087 0.000 0.890 9 L HN 0.303 nan 8.230 nan 0.000 0.435 10 V N -0.920 118.910 119.914 -0.141 0.000 2.237 10 V HA -0.332 3.788 4.120 0.000 0.000 0.245 10 V C 2.459 178.549 176.094 -0.006 0.000 1.046 10 V CA 2.190 64.472 62.300 -0.030 0.000 1.007 10 V CB -0.826 31.009 31.823 0.018 0.000 0.638 10 V HN 0.522 nan 8.190 nan 0.000 0.445 11 H N 1.039 119.917 119.070 -0.321 0.000 2.265 11 H HA -0.225 4.331 4.556 0.000 0.000 0.293 11 H C 2.230 177.455 175.328 -0.171 0.000 1.089 11 H CA 2.573 58.377 56.048 -0.406 0.000 1.244 11 H CB -0.369 28.830 29.762 -0.939 0.000 1.355 11 H HN 0.587 nan 8.280 nan 0.000 0.485 12 E N 0.148 120.103 120.200 -0.408 0.000 2.023 12 E HA -0.199 4.151 4.350 0.000 0.000 0.196 12 E C 2.510 178.988 176.600 -0.202 0.000 1.003 12 E CA 1.006 57.182 56.400 -0.374 0.000 0.809 12 E CB -0.418 29.138 29.700 -0.240 0.000 0.755 12 E HN 0.596 nan 8.360 nan 0.000 0.449 13 A N 1.285 124.033 122.820 -0.120 0.000 2.009 13 A HA -0.242 4.078 4.320 0.000 0.000 0.222 13 A C 2.213 179.772 177.584 -0.042 0.000 1.175 13 A CA 1.551 53.551 52.037 -0.062 0.000 0.651 13 A CB -0.774 18.208 19.000 -0.030 0.000 0.815 13 A HN 0.171 nan 8.150 nan 0.000 0.459 14 L N -1.018 120.191 121.223 -0.024 0.000 2.095 14 L HA -0.091 4.250 4.340 0.000 0.000 0.204 14 L C 2.420 179.284 176.870 -0.010 0.000 1.080 14 L CA 0.778 55.629 54.840 0.018 0.000 0.759 14 L CB -0.426 41.711 42.059 0.130 0.000 0.914 14 L HN 0.241 nan 8.230 nan 0.000 0.439 15 V N 0.262 120.129 119.914 -0.079 0.000 2.594 15 V HA -0.260 3.860 4.120 0.000 0.000 0.253 15 V C 2.704 178.759 176.094 -0.066 0.000 1.069 15 V CA 1.624 63.870 62.300 -0.090 0.000 1.082 15 V CB -0.987 30.707 31.823 -0.216 0.000 0.680 15 V HN 0.460 nan 8.190 nan 0.000 0.469 16 A N 0.072 122.849 122.820 -0.070 0.000 1.930 16 A HA -0.162 4.158 4.320 0.000 0.000 0.217 16 A C 2.332 179.898 177.584 -0.030 0.000 1.175 16 A CA 1.664 53.671 52.037 -0.051 0.000 0.627 16 A CB -0.365 18.604 19.000 -0.052 0.000 0.815 16 A HN 0.446 nan 8.150 nan 0.000 0.443 17 R N -1.593 118.894 120.500 -0.023 0.000 2.317 17 R HA 0.238 4.578 4.340 0.000 0.000 0.208 17 R C 1.123 177.420 176.300 -0.005 0.000 0.914 17 R CA 0.844 56.936 56.100 -0.013 0.000 1.060 17 R CB 0.015 30.308 30.300 -0.012 0.000 1.015 17 R HN 0.686 nan 8.270 nan 0.000 0.498 18 G N 0.442 109.241 108.800 -0.002 0.000 2.160 18 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 18 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 18 G C 0.382 175.295 174.900 0.021 0.000 1.008 18 G CA 0.322 45.427 45.100 0.009 0.000 0.724 18 G HN 0.337 nan 8.290 nan 0.000 0.514 19 L N -0.293 120.943 121.223 0.023 0.000 2.629 19 L HA 0.246 4.586 4.340 0.000 0.000 0.230 19 L C 1.013 177.921 176.870 0.064 0.000 1.151 19 L CA -0.179 54.677 54.840 0.025 0.000 0.924 19 L CB 0.010 42.067 42.059 -0.003 0.000 1.137 19 L HN 0.139 nan 8.230 nan 0.000 0.457 20 E N 0.681 120.939 120.200 0.097 0.000 2.343 20 E HA 0.146 4.496 4.350 0.000 0.000 0.269 20 E C -0.077 176.600 176.600 0.128 0.000 1.047 20 E CA -0.073 56.430 56.400 0.172 0.000 0.874 20 E CB 1.173 31.001 29.700 0.213 0.000 1.033 20 E HN -0.052 nan 8.360 nan 0.000 0.409 21 T N 4.665 119.307 114.554 0.147 0.000 2.902 21 T HA 0.108 4.458 4.350 0.000 0.000 0.301 21 T C -2.200 172.535 174.700 0.059 0.000 1.012 21 T CA -0.859 61.291 62.100 0.084 0.000 1.151 21 T CB 0.136 69.044 68.868 0.067 0.000 0.946 21 T HN 0.115 nan 8.240 nan 0.000 0.542 22 P HA 0.126 nan 4.420 nan 0.000 0.243 22 P C -0.900 176.401 177.300 0.001 0.000 1.134 22 P CA 0.125 63.231 63.100 0.011 0.000 1.109 22 P CB -0.029 31.665 31.700 -0.010 0.000 1.140 23 L N 3.251 124.485 121.223 0.019 0.000 2.323 23 L HA 0.521 4.862 4.340 0.000 0.000 0.265 23 L C 0.589 177.463 176.870 0.006 0.000 1.012 23 L CA -0.668 54.176 54.840 0.007 0.000 0.820 23 L CB 1.834 43.908 42.059 0.026 0.000 1.334 23 L HN 0.104 nan 8.230 nan 0.000 0.427 24 R N 1.249 121.742 120.500 -0.012 0.000 2.532 24 R HA 0.519 4.859 4.340 0.000 0.000 0.295 24 R C -2.239 174.048 176.300 -0.021 0.000 0.968 24 R CA -1.711 54.379 56.100 -0.016 0.000 0.916 24 R CB 1.222 31.505 30.300 -0.028 0.000 1.124 24 R HN 0.396 nan 8.270 nan 0.000 0.463 25 P HA -0.040 nan 4.420 nan 0.000 0.259 25 P C -2.086 175.174 177.300 -0.067 0.000 1.163 25 P CA -0.600 62.485 63.100 -0.026 0.000 0.760 25 P CB 0.324 32.010 31.700 -0.023 0.000 0.762 26 P HA -0.187 nan 4.420 nan 0.000 0.217 26 P C 0.853 178.010 177.300 -0.239 0.000 1.148 26 P CA 0.900 63.931 63.100 -0.115 0.000 0.828 26 P CB 0.065 31.730 31.700 -0.059 0.000 0.783 27 V N -3.170 116.642 119.914 -0.171 0.000 0.651 27 V HA -0.338 3.782 4.120 0.000 0.000 0.092 27 V C 0.789 176.804 176.094 -0.131 0.000 1.306 27 V CA 2.396 64.586 62.300 -0.183 0.000 3.223 27 V CB -2.168 29.467 31.823 -0.313 0.000 0.459 27 V HN 0.429 nan 8.190 nan 0.000 0.455 28 H N 0.349 119.428 119.070 0.016 0.000 2.651 28 H HA 0.796 5.352 4.556 0.000 0.000 0.353 28 H C -0.379 174.960 175.328 0.019 0.000 1.178 28 H CA -0.822 55.236 56.048 0.017 0.000 1.224 28 H CB 0.961 30.733 29.762 0.016 0.000 1.702 28 H HN 0.489 nan 8.280 nan 0.000 0.550 29 E N 1.439 121.747 120.200 0.180 0.000 2.360 29 E HA 0.093 4.443 4.350 0.000 0.000 0.253 29 E C -0.376 176.311 176.600 0.146 0.000 1.189 29 E CA -0.460 56.014 56.400 0.123 0.000 1.252 29 E CB 0.313 30.057 29.700 0.073 0.000 1.408 29 E HN 0.528 nan 8.360 nan 0.000 0.464 30 M N 1.718 121.460 119.600 0.236 0.000 2.235 30 M HA -0.069 4.411 4.480 0.000 0.000 0.336 30 M C 0.156 176.510 176.300 0.090 0.000 1.146 30 M CA 0.278 55.666 55.300 0.145 0.000 1.018 30 M CB 0.420 33.121 32.600 0.169 0.000 1.694 30 M HN 0.077 nan 8.290 nan 0.000 0.451 31 D N 3.567 124.002 120.400 0.059 0.000 2.583 31 D HA -0.085 4.555 4.640 0.000 0.000 0.232 31 D C 0.648 176.982 176.300 0.056 0.000 1.128 31 D CA 0.581 54.611 54.000 0.049 0.000 0.859 31 D CB 0.589 41.410 40.800 0.035 0.000 1.169 31 D HN 0.761 nan 8.370 nan 0.000 0.481 32 N N 2.371 121.103 118.700 0.054 0.000 2.120 32 N HA -0.169 4.571 4.740 0.000 0.000 0.188 32 N C 1.107 176.653 175.510 0.061 0.000 1.024 32 N CA 1.423 54.508 53.050 0.058 0.000 0.852 32 N CB 0.127 38.645 38.487 0.052 0.000 1.003 32 N HN 0.527 nan 8.380 nan 0.000 0.424 33 E N -1.185 119.048 120.200 0.054 0.000 2.110 33 E HA -0.125 4.225 4.350 0.000 0.000 0.193 33 E C 1.687 178.321 176.600 0.056 0.000 0.988 33 E CA 1.438 57.872 56.400 0.056 0.000 0.804 33 E CB -0.159 29.568 29.700 0.045 0.000 0.745 33 E HN 0.340 nan 8.360 nan 0.000 0.458 34 T N 0.840 115.424 114.554 0.049 0.000 2.788 34 T HA -0.135 4.215 4.350 0.000 0.000 0.268 34 T C 1.729 176.464 174.700 0.059 0.000 1.044 34 T CA 1.074 63.201 62.100 0.045 0.000 1.139 34 T CB -0.101 68.790 68.868 0.038 0.000 0.867 34 T HN 0.152 nan 8.240 nan 0.000 0.454 35 R N 1.036 121.579 120.500 0.072 0.000 2.066 35 R HA 0.035 4.375 4.340 0.000 0.000 0.232 35 R C 2.536 178.894 176.300 0.097 0.000 1.131 35 R CA 1.027 57.180 56.100 0.088 0.000 0.955 35 R CB -0.171 30.184 30.300 0.092 0.000 0.851 35 R HN 0.369 nan 8.270 nan 0.000 0.432 36 K N 0.716 121.172 120.400 0.092 0.000 2.211 36 K HA -0.112 4.208 4.320 0.000 0.000 0.204 36 K C 2.238 178.897 176.600 0.098 0.000 1.047 36 K CA 1.770 58.116 56.287 0.097 0.000 0.935 36 K CB -0.088 32.472 32.500 0.099 0.000 0.728 36 K HN 0.217 nan 8.250 nan 0.000 0.452 37 S N 0.855 116.603 115.700 0.081 0.000 2.414 37 S HA -0.016 4.454 4.470 0.000 0.000 0.227 37 S C 1.991 176.616 174.600 0.042 0.000 1.022 37 S CA 0.481 58.717 58.200 0.060 0.000 0.958 37 S CB -0.305 62.918 63.200 0.038 0.000 0.797 37 S HN 0.158 nan 8.310 nan 0.000 0.493 38 L N 0.633 121.889 121.223 0.055 0.000 2.068 38 L HA 0.164 4.505 4.340 0.000 0.000 0.204 38 L C 2.580 179.511 176.870 0.102 0.000 1.076 38 L CA 0.911 55.778 54.840 0.045 0.000 0.753 38 L CB -0.507 41.599 42.059 0.078 0.000 0.910 38 L HN 0.260 nan 8.230 nan 0.000 0.439 39 I N 0.267 120.931 120.570 0.156 0.000 2.226 39 I HA -0.289 3.881 4.170 0.000 0.000 0.245 39 I C 2.778 178.976 176.117 0.134 0.000 1.100 39 I CA 1.233 62.654 61.300 0.201 0.000 1.374 39 I CB -0.437 37.673 38.000 0.184 0.000 1.057 39 I HN 0.205 nan 8.210 nan 0.000 0.413 40 A N 0.898 123.766 122.820 0.081 0.000 1.972 40 A HA -0.102 4.218 4.320 0.000 0.000 0.219 40 A C 2.408 180.013 177.584 0.036 0.000 1.169 40 A CA 1.753 53.822 52.037 0.052 0.000 0.635 40 A CB -1.284 17.762 19.000 0.077 0.000 0.810 40 A HN 0.473 nan 8.150 nan 0.000 0.446 41 G N -1.121 107.684 108.800 0.008 0.000 2.433 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 41 G C 1.520 176.376 174.900 -0.073 0.000 1.186 41 G CA 1.066 46.126 45.100 -0.066 0.000 0.779 41 G HN 0.647 nan 8.290 nan 0.000 0.543 42 H N -0.091 118.993 119.070 0.023 0.000 2.352 42 H HA -0.040 4.516 4.556 0.000 0.000 0.299 42 H C 2.810 178.148 175.328 0.016 0.000 1.097 42 H CA 1.495 57.555 56.048 0.021 0.000 1.311 42 H CB -0.140 29.641 29.762 0.030 0.000 1.377 42 H HN 0.204 nan 8.280 nan 0.000 0.504 43 M N 0.173 119.852 119.600 0.133 0.000 2.117 43 M HA -0.111 4.369 4.480 0.000 0.000 0.262 43 M C 2.314 178.637 176.300 0.039 0.000 1.065 43 M CA 1.146 56.485 55.300 0.064 0.000 1.114 43 M CB -1.276 31.333 32.600 0.015 0.000 1.361 43 M HN 0.155 nan 8.290 nan 0.000 0.408 44 T N 0.520 115.090 114.554 0.027 0.000 2.759 44 T HA -0.145 4.206 4.350 0.000 0.000 0.269 44 T C 1.772 176.482 174.700 0.015 0.000 1.042 44 T CA 1.192 63.300 62.100 0.013 0.000 1.140 44 T CB -0.126 68.743 68.868 0.002 0.000 0.864 44 T HN 0.364 nan 8.240 nan 0.000 0.455 45 E N 0.855 121.068 120.200 0.023 0.000 2.028 45 E HA -0.004 4.346 4.350 0.000 0.000 0.191 45 E C 2.346 178.969 176.600 0.037 0.000 0.988 45 E CA 0.833 57.250 56.400 0.028 0.000 0.799 45 E CB -0.323 29.403 29.700 0.042 0.000 0.755 45 E HN 0.506 nan 8.360 nan 0.000 0.447 46 I N 0.848 121.449 120.570 0.051 0.000 2.361 46 I HA -0.262 3.909 4.170 0.000 0.000 0.251 46 I C 2.564 178.699 176.117 0.029 0.000 1.133 46 I CA 0.981 62.306 61.300 0.042 0.000 1.413 46 I CB -0.252 37.776 38.000 0.048 0.000 1.073 46 I HN 0.089 nan 8.210 nan 0.000 0.424 47 M N -0.385 119.229 119.600 0.024 0.000 2.229 47 M HA -0.194 4.286 4.480 0.000 0.000 0.264 47 M C 2.172 178.480 176.300 0.014 0.000 1.063 47 M CA 1.594 56.903 55.300 0.016 0.000 1.114 47 M CB -0.284 32.323 32.600 0.012 0.000 1.387 47 M HN 0.258 nan 8.290 nan 0.000 0.420 48 Q N 0.139 119.947 119.800 0.014 0.000 2.311 48 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 48 Q C 1.916 177.923 176.000 0.012 0.000 0.954 48 Q CA 0.835 56.644 55.803 0.011 0.000 0.885 48 Q CB 0.043 28.786 28.738 0.009 0.000 0.963 48 Q HN 0.525 nan 8.270 nan 0.000 0.471 49 L N 0.156 121.388 121.223 0.016 0.000 2.376 49 L HA -0.074 4.266 4.340 0.000 0.000 0.219 49 L C 1.365 178.244 176.870 0.014 0.000 1.133 49 L CA 0.637 55.487 54.840 0.016 0.000 0.816 49 L CB 0.183 42.254 42.059 0.021 0.000 0.933 49 L HN 0.200 nan 8.230 nan 0.000 0.449 50 L N -0.423 120.808 121.223 0.014 0.000 2.872 50 L HA 0.194 4.534 4.340 0.000 0.000 0.245 50 L C 0.109 176.985 176.870 0.010 0.000 1.211 50 L CA -0.293 54.554 54.840 0.013 0.000 1.013 50 L CB -0.148 41.919 42.059 0.014 0.000 1.326 50 L HN 0.247 nan 8.230 nan 0.000 0.525 51 N N 0.833 119.538 118.700 0.009 0.000 2.727 51 N HA -0.191 4.549 4.740 0.000 0.000 0.249 51 N C -0.490 175.024 175.510 0.006 0.000 1.048 51 N CA 0.889 53.943 53.050 0.007 0.000 0.714 51 N CB -1.572 36.919 38.487 0.006 0.000 0.959 51 N HN 0.369 nan 8.380 nan 0.000 0.544 52 L N 0.457 121.684 121.223 0.006 0.000 2.257 52 L HA 0.220 4.560 4.340 0.000 0.000 0.290 52 L C 0.797 177.670 176.870 0.004 0.000 1.044 52 L CA -0.735 54.108 54.840 0.005 0.000 0.810 52 L CB 0.984 43.047 42.059 0.006 0.000 1.193 52 L HN -0.095 nan 8.230 nan 0.000 0.425 53 D N 3.946 124.348 120.400 0.002 0.000 2.389 53 D HA -0.021 4.620 4.640 0.000 0.000 0.278 53 D C 1.087 177.388 176.300 0.001 0.000 1.398 53 D CA 0.365 54.366 54.000 0.001 0.000 1.090 53 D CB 0.589 41.390 40.800 0.001 0.000 1.108 53 D HN 0.438 nan 8.370 nan 0.000 0.532 54 L N 2.347 123.570 121.223 0.001 0.000 2.633 54 L HA -0.086 4.254 4.340 0.000 0.000 0.235 54 L C 2.232 179.101 176.870 -0.001 0.000 1.163 54 L CA 0.410 55.250 54.840 0.001 0.000 0.859 54 L CB -0.284 41.776 42.059 0.001 0.000 0.973 54 L HN 0.363 nan 8.230 nan 0.000 0.451 55 A N -0.214 122.605 122.820 -0.001 0.000 1.929 55 A HA -0.183 4.137 4.320 0.000 0.000 0.216 55 A C 0.976 178.558 177.584 -0.002 0.000 1.176 55 A CA 0.481 52.517 52.037 -0.002 0.000 0.628 55 A CB -0.421 18.578 19.000 -0.002 0.000 0.816 55 A HN 0.406 nan 8.150 nan 0.000 0.444 56 D N 0.957 121.356 120.400 -0.001 0.000 2.586 56 D HA -0.043 4.597 4.640 0.000 0.000 0.234 56 D C 1.018 177.318 176.300 -0.001 0.000 1.132 56 D CA 0.699 54.698 54.000 -0.001 0.000 0.860 56 D CB 0.471 41.270 40.800 -0.001 0.000 1.159 56 D HN 0.463 nan 8.370 nan 0.000 0.490 57 D N 1.795 122.194 120.400 -0.002 0.000 2.271 57 D HA -0.212 4.428 4.640 0.000 0.000 0.207 57 D C 1.297 177.597 176.300 -0.000 0.000 0.983 57 D CA 0.769 54.768 54.000 -0.002 0.000 0.878 57 D CB -0.012 40.786 40.800 -0.003 0.000 0.920 57 D HN 0.281 nan 8.370 nan 0.000 0.479 58 S N -0.116 115.583 115.700 -0.000 0.000 2.355 58 S HA 0.082 4.552 4.470 0.000 0.000 0.216 58 S C 2.101 176.702 174.600 0.001 0.000 1.037 58 S CA -0.182 58.018 58.200 0.000 0.000 0.955 58 S CB -0.258 62.941 63.200 -0.002 0.000 0.877 58 S HN 0.196 nan 8.310 nan 0.000 0.488 59 L N 1.441 122.664 121.223 0.000 0.000 2.450 59 L HA -0.059 4.281 4.340 0.000 0.000 0.224 59 L C 2.468 179.340 176.870 0.004 0.000 1.149 59 L CA 0.649 55.490 54.840 0.001 0.000 0.816 59 L CB -0.409 41.651 42.059 0.001 0.000 0.932 59 L HN 0.481 nan 8.230 nan 0.000 0.449 60 M N -0.278 119.324 119.600 0.004 0.000 2.065 60 M HA -0.232 4.248 4.480 0.000 0.000 0.259 60 M C 2.218 178.527 176.300 0.015 0.000 1.071 60 M CA 1.839 57.142 55.300 0.006 0.000 1.109 60 M CB -0.006 32.595 32.600 0.001 0.000 1.313 60 M HN 0.128 nan 8.290 nan 0.000 0.408 61 E N -0.346 119.868 120.200 0.023 0.000 2.150 61 E HA -0.127 4.223 4.350 0.000 0.000 0.193 61 E C 1.874 178.511 176.600 0.062 0.000 0.985 61 E CA 1.554 57.986 56.400 0.053 0.000 0.814 61 E CB -0.762 28.974 29.700 0.060 0.000 0.752 61 E HN 0.549 nan 8.360 nan 0.000 0.466 62 T N 1.628 116.196 114.554 0.024 0.000 2.656 62 T HA -0.213 4.137 4.350 0.000 0.000 0.262 62 T C -0.915 173.777 174.700 -0.014 0.000 1.070 62 T CA 2.649 64.747 62.100 -0.003 0.000 1.160 62 T CB -1.360 67.502 68.868 -0.010 0.000 0.855 62 T HN 0.166 nan 8.240 nan 0.000 0.456 63 P HA -0.169 nan 4.420 nan 0.000 0.216 63 P C 1.246 178.551 177.300 0.008 0.000 1.157 63 P CA 1.742 64.843 63.100 0.002 0.000 0.880 63 P CB -0.143 31.571 31.700 0.023 0.000 0.791 64 H N -0.281 118.766 119.070 -0.038 0.000 2.387 64 H HA -0.021 4.535 4.556 0.000 0.000 0.299 64 H C 2.012 177.312 175.328 -0.045 0.000 1.090 64 H CA 1.596 57.624 56.048 -0.033 0.000 1.332 64 H CB -0.311 29.438 29.762 -0.022 0.000 1.386 64 H HN -0.077 nan 8.280 nan 0.000 0.516 65 R N -0.135 120.234 120.500 -0.218 0.000 2.073 65 R HA -0.061 4.279 4.340 0.000 0.000 0.234 65 R C 2.446 178.595 176.300 -0.251 0.000 1.134 65 R CA 1.735 57.679 56.100 -0.260 0.000 0.952 65 R CB -0.226 30.003 30.300 -0.117 0.000 0.850 65 R HN 0.405 nan 8.270 nan 0.000 0.433 66 I N 0.493 120.924 120.570 -0.233 0.000 2.493 66 I HA -0.200 3.970 4.170 0.000 0.000 0.254 66 I C 2.500 178.330 176.117 -0.478 0.000 1.160 66 I CA 0.802 61.880 61.300 -0.369 0.000 1.445 66 I CB -0.332 37.449 38.000 -0.364 0.000 1.086 66 I HN 0.187 nan 8.210 nan 0.000 0.433 67 A N 0.946 123.600 122.820 -0.277 0.000 1.840 67 A HA -0.202 4.118 4.320 0.000 0.000 0.214 67 A C 2.432 179.955 177.584 -0.102 0.000 1.198 67 A CA 1.398 53.348 52.037 -0.146 0.000 0.608 67 A CB -0.505 18.467 19.000 -0.047 0.000 0.839 67 A HN 0.217 nan 8.150 nan 0.000 0.443 68 K N -0.621 119.650 120.400 -0.214 0.000 2.044 68 K HA -0.206 4.114 4.320 0.000 0.000 0.210 68 K C 2.130 178.689 176.600 -0.069 0.000 1.049 68 K CA 2.000 58.185 56.287 -0.172 0.000 0.927 68 K CB -0.347 31.952 32.500 -0.335 0.000 0.713 68 K HN 0.538 nan 8.250 nan 0.000 0.443 69 M N -0.106 119.437 119.600 -0.095 0.000 2.108 69 M HA -0.230 4.250 4.480 0.000 0.000 0.261 69 M C 1.837 178.218 176.300 0.135 0.000 1.066 69 M CA 1.634 56.918 55.300 -0.028 0.000 1.107 69 M CB -0.180 32.381 32.600 -0.065 0.000 1.356 69 M HN 0.127 nan 8.290 nan 0.000 0.406 70 Y N -0.292 120.042 120.300 0.057 0.000 2.145 70 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 70 Y C 2.517 178.597 175.900 0.300 0.000 1.145 70 Y CA 1.238 59.512 58.100 0.289 0.000 1.148 70 Y CB -1.295 37.376 38.460 0.352 0.000 0.981 70 Y HN 0.067 nan 8.280 nan 0.000 0.507 71 V N -0.200 119.906 119.914 0.319 0.000 2.488 71 V HA -0.152 3.968 4.120 0.000 0.000 0.246 71 V C 1.243 177.404 176.094 0.112 0.000 1.046 71 V CA 1.963 64.376 62.300 0.188 0.000 1.053 71 V CB -0.274 31.630 31.823 0.134 0.000 0.679 71 V HN 0.276 nan 8.190 nan 0.000 0.458 72 D N -1.229 119.213 120.400 0.071 0.000 2.398 72 D HA 0.119 4.759 4.640 0.000 0.000 0.210 72 D C 1.298 177.594 176.300 -0.006 0.000 1.094 72 D CA 0.245 54.261 54.000 0.026 0.000 0.839 72 D CB 0.834 41.641 40.800 0.011 0.000 0.963 72 D HN 0.602 nan 8.370 nan 0.000 0.506 73 E N 0.448 120.635 120.200 -0.021 0.000 3.139 73 E HA 0.154 4.504 4.350 0.000 0.000 0.230 73 E C 1.911 178.416 176.600 -0.159 0.000 1.162 73 E CA -0.449 55.902 56.400 -0.082 0.000 0.976 73 E CB 0.064 29.710 29.700 -0.089 0.000 3.084 73 E HN -0.028 nan 8.360 nan 0.000 0.569 74 I N 0.306 120.712 120.570 -0.273 0.000 2.597 74 I HA -0.187 3.983 4.170 0.000 0.000 0.262 74 I C 0.603 176.372 176.117 -0.580 0.000 1.194 74 I CA 1.588 62.602 61.300 -0.476 0.000 1.437 74 I CB -0.034 37.570 38.000 -0.660 0.000 1.096 74 I HN 0.058 nan 8.210 nan 0.000 0.451 75 F N 0.796 120.656 119.950 -0.150 0.000 2.729 75 F HA 0.217 4.744 4.527 0.000 0.000 0.315 75 F C 2.378 178.053 175.800 -0.209 0.000 1.102 75 F CA 0.216 58.096 58.000 -0.201 0.000 1.204 75 F CB -0.412 38.474 39.000 -0.189 0.000 1.052 75 F HN 0.106 nan 8.300 nan 0.000 0.551 76 S N -0.405 115.265 115.700 -0.049 0.000 2.462 76 S HA -0.153 4.317 4.470 0.000 0.000 0.243 76 S C 2.214 176.663 174.600 -0.252 0.000 1.003 76 S CA 1.247 59.388 58.200 -0.098 0.000 0.970 76 S CB -0.992 62.158 63.200 -0.083 0.000 0.762 76 S HN 0.379 nan 8.310 nan 0.000 0.510 77 G N 0.753 109.290 108.800 -0.439 0.000 2.776 77 G HA2 0.199 4.159 3.960 0.000 0.000 0.209 77 G HA3 0.199 4.159 3.960 0.000 0.000 0.209 77 G C 1.073 175.458 174.900 -0.859 0.000 1.145 77 G CA 0.100 44.584 45.100 -1.027 0.000 0.791 77 G HN 0.555 nan 8.290 nan 0.000 0.530 78 L N -0.331 120.656 121.223 -0.393 0.000 2.558 78 L HA 0.198 4.538 4.340 0.000 0.000 0.225 78 L C 0.247 177.017 176.870 -0.166 0.000 1.128 78 L CA 0.109 54.802 54.840 -0.246 0.000 0.868 78 L CB 0.356 42.329 42.059 -0.143 0.000 1.006 78 L HN 0.066 nan 8.230 nan 0.000 0.454 79 D N -1.520 118.790 120.400 -0.151 0.000 2.454 79 D HA 0.100 4.740 4.640 0.000 0.000 0.247 79 D C 0.520 176.865 176.300 0.075 0.000 1.129 79 D CA -0.601 53.393 54.000 -0.010 0.000 0.877 79 D CB 0.690 41.496 40.800 0.011 0.000 1.082 79 D HN -0.037 nan 8.370 nan 0.000 0.537 80 Y N 2.355 122.747 120.300 0.152 0.000 2.738 80 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 80 Y C 2.247 178.239 175.900 0.154 0.000 1.156 80 Y CA 0.969 59.195 58.100 0.210 0.000 1.410 80 Y CB -0.202 38.253 38.460 -0.009 0.000 0.966 80 Y HN 0.600 nan 8.280 nan 0.000 0.568 81 A N 0.005 122.951 122.820 0.211 0.000 2.067 81 A HA -0.155 4.165 4.320 0.000 0.000 0.219 81 A C 1.868 179.542 177.584 0.150 0.000 1.158 81 A CA 1.481 53.605 52.037 0.145 0.000 0.661 81 A CB -0.274 18.784 19.000 0.096 0.000 0.801 81 A HN 0.425 nan 8.150 nan 0.000 0.452 82 N N -1.335 117.483 118.700 0.197 0.000 2.280 82 N HA 0.086 4.826 4.740 0.000 0.000 0.192 82 N C -0.211 175.419 175.510 0.200 0.000 1.109 82 N CA -0.233 52.924 53.050 0.179 0.000 0.855 82 N CB -0.032 38.539 38.487 0.140 0.000 0.974 82 N HN 0.452 nan 8.380 nan 0.000 0.482 83 F N 4.908 124.847 119.950 -0.018 0.000 2.612 83 F HA 0.013 4.540 4.527 0.000 0.000 0.389 83 F C -1.394 174.280 175.800 -0.209 0.000 1.055 83 F CA -1.427 56.325 58.000 -0.414 0.000 1.232 83 F CB 0.334 39.112 39.000 -0.370 0.000 1.044 83 F HN 0.035 nan 8.300 nan 0.000 0.560 84 P HA -0.027 nan 4.420 nan 0.000 0.267 84 P C -1.405 175.821 177.300 -0.124 0.000 1.200 84 P CA -0.170 62.734 63.100 -0.328 0.000 0.772 84 P CB 0.495 31.947 31.700 -0.414 0.000 0.855 85 K N 2.948 123.325 120.400 -0.038 0.000 2.220 85 K HA 0.265 4.585 4.320 0.000 0.000 0.283 85 K C 0.428 177.031 176.600 0.004 0.000 1.098 85 K CA -0.331 55.968 56.287 0.020 0.000 0.928 85 K CB -0.366 32.144 32.500 0.016 0.000 1.214 85 K HN 0.420 nan 8.250 nan 0.000 0.442 86 I N 1.977 122.568 120.570 0.036 0.000 2.836 86 I HA -0.016 4.154 4.170 0.000 0.000 0.285 86 I C 0.853 176.983 176.117 0.021 0.000 1.174 86 I CA 0.504 61.817 61.300 0.022 0.000 1.405 86 I CB 0.831 38.868 38.000 0.062 0.000 1.385 86 I HN 0.529 nan 8.210 nan 0.000 0.594 87 T N 5.874 120.434 114.554 0.011 0.000 3.237 87 T HA 0.615 4.965 4.350 0.000 0.000 0.319 87 T C -0.901 173.809 174.700 0.017 0.000 1.037 87 T CA -0.793 61.316 62.100 0.015 0.000 1.048 87 T CB 0.469 69.345 68.868 0.012 0.000 1.081 87 T HN 0.414 nan 8.240 nan 0.000 0.455 88 L N 3.634 124.870 121.223 0.022 0.000 2.299 88 L HA 0.825 5.165 4.340 0.000 0.000 0.268 88 L C -0.362 176.528 176.870 0.033 0.000 1.012 88 L CA -1.598 53.260 54.840 0.030 0.000 0.816 88 L CB 1.697 43.775 42.059 0.032 0.000 1.355 88 L HN 0.580 nan 8.230 nan 0.000 0.457 89 I N -0.472 120.123 120.570 0.042 0.000 2.802 89 I HA 0.221 4.391 4.170 0.000 0.000 0.298 89 I C -0.448 175.695 176.117 0.043 0.000 1.176 89 I CA -0.566 60.756 61.300 0.038 0.000 1.025 89 I CB 2.788 40.810 38.000 0.037 0.000 1.243 89 I HN 0.634 nan 8.210 nan 0.000 0.424 90 E N 3.200 123.421 120.200 0.034 0.000 2.414 90 E HA -0.066 4.284 4.350 0.000 0.000 0.263 90 E C 0.034 176.654 176.600 0.035 0.000 1.000 90 E CA -0.053 56.366 56.400 0.033 0.000 0.914 90 E CB 0.559 30.273 29.700 0.024 0.000 0.948 90 E HN 0.387 nan 8.360 nan 0.000 0.444 91 N N 3.806 122.528 118.700 0.037 0.000 3.193 91 N HA -0.018 4.722 4.740 0.000 0.000 0.312 91 N C 0.103 175.626 175.510 0.021 0.000 1.261 91 N CA 0.310 53.380 53.050 0.034 0.000 1.208 91 N CB 0.085 38.594 38.487 0.036 0.000 1.471 91 N HN 0.387 nan 8.380 nan 0.000 0.548 92 K N 0.198 120.610 120.400 0.020 0.000 2.155 92 K HA -0.028 4.292 4.320 0.000 0.000 0.203 92 K C 1.090 177.697 176.600 0.011 0.000 1.052 92 K CA 1.108 57.403 56.287 0.014 0.000 0.948 92 K CB 0.096 32.604 32.500 0.014 0.000 0.728 92 K HN 0.331 nan 8.250 nan 0.000 0.448 93 M N 1.032 120.639 119.600 0.012 0.000 2.686 93 M HA 0.003 4.483 4.480 0.000 0.000 0.246 93 M C -0.483 175.818 176.300 0.003 0.000 1.096 93 M CA 0.572 55.877 55.300 0.008 0.000 1.076 93 M CB -0.400 32.205 32.600 0.009 0.000 1.504 93 M HN -0.161 nan 8.290 nan 0.000 0.524 94 K N 0.336 120.738 120.400 0.004 0.000 4.444 94 K HA -0.129 4.191 4.320 0.000 0.000 0.281 94 K C -1.075 175.518 176.600 -0.011 0.000 0.817 94 K CA 0.185 56.470 56.287 -0.002 0.000 0.793 94 K CB -1.846 30.652 32.500 -0.003 0.000 1.784 94 K HN 0.166 nan 8.250 nan 0.000 0.424 95 V N 2.725 122.629 119.914 -0.016 0.000 2.387 95 V HA 0.030 4.150 4.120 0.000 0.000 0.260 95 V C 1.200 177.263 176.094 -0.052 0.000 1.054 95 V CA 0.173 62.453 62.300 -0.034 0.000 0.967 95 V CB 0.788 32.584 31.823 -0.045 0.000 1.036 95 V HN 0.615 nan 8.190 nan 0.000 0.481 96 D N 2.461 122.833 120.400 -0.047 0.000 2.388 96 D HA 0.089 4.729 4.640 0.000 0.000 0.221 96 D C 0.193 176.453 176.300 -0.066 0.000 1.133 96 D CA -0.229 53.738 54.000 -0.055 0.000 0.831 96 D CB 0.786 41.561 40.800 -0.041 0.000 0.962 96 D HN 0.433 nan 8.370 nan 0.000 0.502 97 E N 1.224 121.384 120.200 -0.067 0.000 2.238 97 E HA 0.269 4.620 4.350 0.000 0.000 0.267 97 E C 0.637 177.191 176.600 -0.075 0.000 0.887 97 E CA -0.764 55.604 56.400 -0.054 0.000 0.769 97 E CB 2.385 32.069 29.700 -0.027 0.000 1.187 97 E HN 0.263 nan 8.360 nan 0.000 0.416 98 M N -0.259 119.321 119.600 -0.033 0.000 2.252 98 M HA 0.218 4.698 4.480 0.000 0.000 0.321 98 M C -0.305 175.976 176.300 -0.031 0.000 1.070 98 M CA -0.071 55.224 55.300 -0.008 0.000 1.143 98 M CB 0.063 32.788 32.600 0.208 0.000 1.498 98 M HN -0.029 nan 8.290 nan 0.000 0.445 99 V N 2.541 122.393 119.914 -0.103 0.000 2.409 99 V HA 0.402 4.522 4.120 0.000 0.000 0.291 99 V C -0.214 175.960 176.094 0.133 0.000 1.020 99 V CA -0.460 61.830 62.300 -0.017 0.000 0.848 99 V CB 1.809 33.588 31.823 -0.074 0.000 0.990 99 V HN 1.033 nan 8.190 nan 0.000 0.430 100 T N 4.439 119.075 114.554 0.135 0.000 2.797 100 T HA 0.590 4.940 4.350 0.000 0.000 0.279 100 T C -0.441 174.336 174.700 0.129 0.000 0.991 100 T CA -0.473 61.723 62.100 0.160 0.000 0.979 100 T CB 1.819 70.774 68.868 0.145 0.000 0.943 100 T HN 0.286 nan 8.240 nan 0.000 0.444 101 V N 5.017 125.011 119.914 0.134 0.000 2.349 101 V HA 0.445 4.565 4.120 0.000 0.000 0.284 101 V C 0.225 176.368 176.094 0.082 0.000 1.014 101 V CA -0.876 61.482 62.300 0.097 0.000 0.826 101 V CB 0.884 32.764 31.823 0.095 0.000 1.009 101 V HN 0.821 nan 8.190 nan 0.000 0.431 102 R N 2.758 123.297 120.500 0.064 0.000 2.668 102 R HA 0.601 4.941 4.340 0.000 0.000 0.279 102 R C -0.761 175.564 176.300 0.042 0.000 0.976 102 R CA -0.659 55.476 56.100 0.058 0.000 0.978 102 R CB 1.161 31.510 30.300 0.081 0.000 1.133 102 R HN 0.520 nan 8.270 nan 0.000 0.484 103 D N 1.148 121.567 120.400 0.032 0.000 2.705 103 D HA -0.141 4.499 4.640 0.000 0.000 0.240 103 D C -0.468 175.836 176.300 0.007 0.000 1.137 103 D CA 0.905 54.912 54.000 0.012 0.000 0.677 103 D CB -0.858 39.949 40.800 0.012 0.000 1.049 103 D HN 0.520 nan 8.370 nan 0.000 0.427 104 I N 0.869 121.446 120.570 0.012 0.000 2.471 104 I HA -0.000 4.170 4.170 0.000 0.000 0.286 104 I C 1.183 177.300 176.117 -0.001 0.000 1.079 104 I CA 0.001 61.307 61.300 0.010 0.000 1.398 104 I CB 0.776 38.789 38.000 0.020 0.000 1.403 104 I HN -0.164 nan 8.210 nan 0.000 0.530 105 T N 7.951 122.501 114.554 -0.007 0.000 2.829 105 T HA 0.213 4.563 4.350 0.000 0.000 0.293 105 T C -0.208 174.484 174.700 -0.014 0.000 0.970 105 T CA 0.019 62.110 62.100 -0.014 0.000 1.168 105 T CB 0.229 69.087 68.868 -0.017 0.000 0.911 105 T HN 0.354 nan 8.240 nan 0.000 0.535 106 L N 4.717 125.930 121.223 -0.017 0.000 2.356 106 L HA 0.619 4.959 4.340 0.000 0.000 0.277 106 L C -0.167 176.684 176.870 -0.032 0.000 0.996 106 L CA -0.598 54.231 54.840 -0.018 0.000 0.822 106 L CB 1.600 43.653 42.059 -0.010 0.000 1.256 106 L HN 0.754 nan 8.230 nan 0.000 0.413 107 T N 0.790 115.318 114.554 -0.045 0.000 2.809 107 T HA 0.651 5.001 4.350 0.000 0.000 0.284 107 T C -0.495 174.156 174.700 -0.082 0.000 0.992 107 T CA -0.524 61.539 62.100 -0.061 0.000 0.957 107 T CB 1.734 70.559 68.868 -0.071 0.000 0.942 107 T HN 0.533 nan 8.240 nan 0.000 0.439 108 S N 1.569 117.217 115.700 -0.087 0.000 2.840 108 S HA 0.868 5.338 4.470 0.000 0.000 0.307 108 S C -1.268 173.267 174.600 -0.109 0.000 1.180 108 S CA -0.617 57.522 58.200 -0.101 0.000 0.846 108 S CB 1.820 64.976 63.200 -0.074 0.000 1.233 108 S HN 0.918 nan 8.310 nan 0.000 0.548 109 T N 1.457 115.949 114.554 -0.103 0.000 3.071 109 T HA 0.378 4.728 4.350 0.000 0.000 0.311 109 T C -0.261 174.433 174.700 -0.010 0.000 1.042 109 T CA -0.583 61.469 62.100 -0.080 0.000 1.028 109 T CB 0.209 68.963 68.868 -0.190 0.000 1.068 109 T HN 0.985 nan 8.240 nan 0.000 0.451 110 C N 2.661 122.009 119.300 0.080 0.000 2.662 110 C HA 0.330 4.791 4.460 0.000 0.000 0.420 110 C C 1.853 176.975 174.990 0.219 0.000 1.314 110 C CA -0.377 58.759 59.018 0.196 0.000 1.963 110 C CB -0.420 27.502 27.740 0.303 0.000 2.686 110 C HN 1.077 nan 8.230 nan 0.000 0.609 111 E N 0.744 121.079 120.200 0.225 0.000 2.285 111 E HA -0.160 4.190 4.350 0.000 0.000 0.194 111 E C 1.090 177.826 176.600 0.226 0.000 0.997 111 E CA 1.197 57.697 56.400 0.166 0.000 0.845 111 E CB -0.391 29.317 29.700 0.014 0.000 0.782 111 E HN 0.929 nan 8.360 nan 0.000 0.491 112 H N 0.154 119.285 119.070 0.101 0.000 2.423 112 H HA 0.013 4.569 4.556 0.000 0.000 0.297 112 H C 1.268 176.467 175.328 -0.214 0.000 1.075 112 H CA 1.704 57.698 56.048 -0.090 0.000 1.342 112 H CB 0.059 29.706 29.762 -0.192 0.000 1.395 112 H HN 0.329 nan 8.280 nan 0.000 0.530 113 H N -2.677 116.606 119.070 0.355 0.000 3.457 113 H HA 0.114 4.670 4.556 0.000 0.000 0.255 113 H C -0.066 175.504 175.328 0.402 0.000 1.082 113 H CA 0.169 56.382 56.048 0.276 0.000 1.189 113 H CB 0.836 30.723 29.762 0.208 0.000 1.511 113 H HN 0.135 nan 8.280 nan 0.000 0.527 114 F N 0.646 120.723 119.950 0.211 0.000 2.999 114 F HA -0.202 4.325 4.527 0.000 0.000 0.291 114 F C -0.313 175.582 175.800 0.158 0.000 0.824 114 F CA -0.008 58.095 58.000 0.172 0.000 1.255 114 F CB -1.931 37.158 39.000 0.148 0.000 1.333 114 F HN -0.180 nan 8.300 nan 0.000 0.502 115 V N -0.124 119.962 119.914 0.287 0.000 2.581 115 V HA 0.447 4.567 4.120 0.000 0.000 0.303 115 V C 0.866 177.033 176.094 0.121 0.000 1.041 115 V CA -0.843 61.571 62.300 0.189 0.000 0.907 115 V CB 1.966 33.906 31.823 0.196 0.000 0.994 115 V HN 0.215 nan 8.190 nan 0.000 0.442 116 T N 5.356 119.955 114.554 0.075 0.000 2.860 116 T HA 0.033 4.383 4.350 0.000 0.000 0.295 116 T C -0.176 174.584 174.700 0.101 0.000 1.041 116 T CA 0.923 63.055 62.100 0.053 0.000 1.132 116 T CB -0.234 68.633 68.868 -0.001 0.000 1.072 116 T HN 0.438 nan 8.240 nan 0.000 0.504 117 I N 2.283 122.866 120.570 0.022 0.000 2.497 117 I HA 0.268 4.438 4.170 0.000 0.000 0.284 117 I C -0.757 175.344 176.117 -0.027 0.000 1.060 117 I CA -0.813 60.445 61.300 -0.071 0.000 1.071 117 I CB 1.982 39.860 38.000 -0.202 0.000 1.216 117 I HN 0.568 nan 8.210 nan 0.000 0.442 118 D N 5.111 125.526 120.400 0.024 0.000 2.381 118 D HA 0.745 5.385 4.640 0.000 0.000 0.235 118 D C -0.219 176.071 176.300 -0.016 0.000 1.068 118 D CA -0.070 53.950 54.000 0.035 0.000 0.832 118 D CB 1.701 42.590 40.800 0.148 0.000 1.101 118 D HN 0.715 nan 8.370 nan 0.000 0.515 119 G N 1.932 110.715 108.800 -0.028 0.000 2.682 119 G HA2 0.591 4.551 3.960 0.000 0.000 0.303 119 G HA3 0.591 4.551 3.960 0.000 0.000 0.303 119 G C -1.452 173.431 174.900 -0.028 0.000 1.341 119 G CA -0.833 44.248 45.100 -0.033 0.000 0.784 119 G HN 0.335 nan 8.290 nan 0.000 0.497 120 K N -0.734 119.650 120.400 -0.027 0.000 2.468 120 K HA 0.790 5.110 4.320 0.000 0.000 0.252 120 K C -0.561 176.034 176.600 -0.009 0.000 0.932 120 K CA -0.197 56.077 56.287 -0.021 0.000 0.794 120 K CB 2.186 34.664 32.500 -0.036 0.000 1.241 120 K HN 0.902 nan 8.250 nan 0.000 0.428 121 A N 1.443 124.266 122.820 0.005 0.000 2.355 121 A HA 0.792 5.112 4.320 0.000 0.000 0.324 121 A C -0.926 176.677 177.584 0.032 0.000 1.117 121 A CA -0.557 51.493 52.037 0.022 0.000 0.785 121 A CB 1.186 20.206 19.000 0.033 0.000 1.254 121 A HN 0.552 nan 8.150 nan 0.000 0.453 122 T N 1.332 115.915 114.554 0.048 0.000 2.812 122 T HA 0.577 4.927 4.350 0.000 0.000 0.282 122 T C -0.711 174.079 174.700 0.150 0.000 0.990 122 T CA -0.321 61.820 62.100 0.068 0.000 0.960 122 T CB 1.236 70.102 68.868 -0.004 0.000 0.948 122 T HN 0.523 nan 8.240 nan 0.000 0.438 123 V N 1.935 121.938 119.914 0.149 0.000 2.680 123 V HA 0.956 5.076 4.120 0.000 0.000 0.309 123 V C -0.276 175.934 176.094 0.193 0.000 1.052 123 V CA -0.863 61.525 62.300 0.146 0.000 0.908 123 V CB 1.743 33.617 31.823 0.085 0.000 1.001 123 V HN 1.122 nan 8.190 nan 0.000 0.431 124 A N 3.768 126.652 122.820 0.106 0.000 2.515 124 A HA 1.007 5.327 4.320 0.000 0.000 0.298 124 A C -1.551 176.144 177.584 0.185 0.000 1.059 124 A CA -0.572 51.549 52.037 0.140 0.000 0.698 124 A CB 2.034 21.095 19.000 0.101 0.000 1.289 124 A HN 1.617 nan 8.150 nan 0.000 0.404 125 Y N -0.951 119.465 120.300 0.193 0.000 2.624 125 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 125 Y C -1.719 174.333 175.900 0.252 0.000 1.155 125 Y CA -1.749 56.525 58.100 0.289 0.000 1.046 125 Y CB 0.827 39.374 38.460 0.146 0.000 1.316 125 Y HN 0.524 nan 8.280 nan 0.000 0.457 126 I N 3.578 124.160 120.570 0.020 0.000 2.354 126 I HA 0.388 4.558 4.170 0.000 0.000 0.286 126 I C -2.534 173.503 176.117 -0.133 0.000 1.007 126 I CA -2.186 59.004 61.300 -0.184 0.000 1.167 126 I CB 1.642 39.556 38.000 -0.144 0.000 1.320 126 I HN 0.387 nan 8.210 nan 0.000 0.458 127 P HA -0.056 nan 4.420 nan 0.000 0.257 127 P C 0.067 177.385 177.300 0.031 0.000 1.162 127 P CA 0.453 63.543 63.100 -0.016 0.000 0.762 127 P CB 0.838 32.500 31.700 -0.063 0.000 0.753 128 K N 3.087 123.539 120.400 0.087 0.000 2.312 128 K HA 0.024 4.344 4.320 0.000 0.000 0.223 128 K C 0.776 177.403 176.600 0.045 0.000 1.043 128 K CA 0.467 56.784 56.287 0.049 0.000 0.981 128 K CB 0.043 32.577 32.500 0.055 0.000 1.142 128 K HN 0.229 nan 8.250 nan 0.000 0.463 129 D N 0.118 120.550 120.400 0.054 0.000 2.392 129 D HA 0.053 4.693 4.640 0.000 0.000 0.206 129 D C -0.024 176.309 176.300 0.055 0.000 1.046 129 D CA 0.296 54.322 54.000 0.043 0.000 0.865 129 D CB 0.919 41.739 40.800 0.033 0.000 0.969 129 D HN 0.251 nan 8.370 nan 0.000 0.509 130 S N -0.578 115.171 115.700 0.081 0.000 2.632 130 S HA 0.639 5.109 4.470 0.000 0.000 0.289 130 S C -0.616 174.075 174.600 0.152 0.000 1.115 130 S CA -0.787 57.467 58.200 0.091 0.000 0.889 130 S CB 2.748 65.990 63.200 0.069 0.000 1.116 130 S HN -0.189 nan 8.310 nan 0.000 0.486 131 V N 2.382 122.380 119.914 0.140 0.000 2.376 131 V HA 0.384 4.504 4.120 0.000 0.000 0.287 131 V C -0.223 175.959 176.094 0.146 0.000 1.015 131 V CA -0.701 61.723 62.300 0.207 0.000 0.834 131 V CB 1.047 32.959 31.823 0.149 0.000 1.001 131 V HN 0.847 nan 8.190 nan 0.000 0.428 132 I N 3.812 124.449 120.570 0.111 0.000 2.648 132 I HA 0.192 4.363 4.170 0.000 0.000 0.284 132 I C 1.395 177.537 176.117 0.041 0.000 1.153 132 I CA 0.376 61.676 61.300 -0.000 0.000 1.426 132 I CB 0.810 38.715 38.000 -0.158 0.000 1.381 132 I HN 0.717 nan 8.210 nan 0.000 0.571 133 G N 5.322 114.136 108.800 0.024 0.000 2.491 133 G HA2 0.216 4.176 3.960 0.000 0.000 0.238 133 G HA3 0.216 4.176 3.960 0.000 0.000 0.238 133 G C 0.898 175.812 174.900 0.023 0.000 1.277 133 G CA -0.466 44.651 45.100 0.029 0.000 0.851 133 G HN 0.686 nan 8.290 nan 0.000 0.573 134 L N 1.829 123.074 121.223 0.037 0.000 1.976 134 L HA -0.172 4.168 4.340 0.000 0.000 0.209 134 L C 3.237 180.116 176.870 0.014 0.000 1.071 134 L CA 1.941 56.804 54.840 0.038 0.000 0.746 134 L CB -0.557 41.530 42.059 0.047 0.000 0.890 134 L HN 0.719 nan 8.230 nan 0.000 0.432 135 S N -0.755 114.950 115.700 0.007 0.000 2.488 135 S HA -0.178 4.292 4.470 0.000 0.000 0.246 135 S C 1.830 176.417 174.600 -0.021 0.000 0.992 135 S CA 0.831 59.029 58.200 -0.005 0.000 0.963 135 S CB -0.338 62.858 63.200 -0.007 0.000 0.754 135 S HN 0.302 nan 8.310 nan 0.000 0.519 136 K N 1.789 122.172 120.400 -0.027 0.000 2.007 136 K HA 0.181 4.501 4.320 0.000 0.000 0.206 136 K C 2.079 178.646 176.600 -0.056 0.000 1.047 136 K CA 1.198 57.453 56.287 -0.053 0.000 0.937 136 K CB -0.870 31.599 32.500 -0.053 0.000 0.718 136 K HN 0.477 nan 8.250 nan 0.000 0.438 137 I N 2.101 122.646 120.570 -0.042 0.000 2.248 137 I HA -0.339 3.831 4.170 0.000 0.000 0.248 137 I C 2.028 178.141 176.117 -0.006 0.000 1.107 137 I CA 1.111 62.394 61.300 -0.028 0.000 1.373 137 I CB -0.451 37.542 38.000 -0.012 0.000 1.055 137 I HN 0.226 nan 8.210 nan 0.000 0.418 138 N N 1.376 120.072 118.700 -0.007 0.000 2.039 138 N HA -0.163 4.577 4.740 0.000 0.000 0.193 138 N C 1.883 177.384 175.510 -0.015 0.000 1.044 138 N CA 1.430 54.478 53.050 -0.004 0.000 0.847 138 N CB -0.286 38.198 38.487 -0.005 0.000 1.030 138 N HN 0.473 nan 8.380 nan 0.000 0.422 139 R N 0.699 121.173 120.500 -0.042 0.000 2.189 139 R HA 0.069 4.409 4.340 0.000 0.000 0.223 139 R C 2.192 178.440 176.300 -0.087 0.000 1.092 139 R CA 0.639 56.699 56.100 -0.067 0.000 0.989 139 R CB -0.314 29.927 30.300 -0.099 0.000 0.876 139 R HN 0.300 nan 8.270 nan 0.000 0.457 140 I N 0.714 121.234 120.570 -0.084 0.000 2.233 140 I HA -0.207 3.963 4.170 0.000 0.000 0.243 140 I C 2.265 178.474 176.117 0.153 0.000 1.093 140 I CA 0.984 62.254 61.300 -0.050 0.000 1.380 140 I CB -0.272 37.728 38.000 0.000 0.000 1.067 140 I HN -0.068 nan 8.210 nan 0.000 0.413 141 V N 0.459 120.442 119.914 0.115 0.000 2.255 141 V HA -0.285 3.835 4.120 0.000 0.000 0.247 141 V C 2.403 178.564 176.094 0.111 0.000 1.051 141 V CA 1.688 64.068 62.300 0.134 0.000 1.018 141 V CB -0.720 31.144 31.823 0.068 0.000 0.641 141 V HN 0.458 nan 8.190 nan 0.000 0.445 142 Q N -1.279 118.549 119.800 0.047 0.000 2.437 142 Q HA -0.097 4.243 4.340 0.000 0.000 0.210 142 Q C 1.904 177.891 176.000 -0.022 0.000 0.972 142 Q CA 1.199 57.004 55.803 0.003 0.000 0.903 142 Q CB -0.331 28.394 28.738 -0.022 0.000 0.967 142 Q HN 0.739 nan 8.270 nan 0.000 0.486 143 F N -0.029 119.812 119.950 -0.181 0.000 2.074 143 F HA -0.163 4.364 4.527 0.000 0.000 0.293 143 F C 1.629 177.228 175.800 -0.334 0.000 1.116 143 F CA 1.159 58.952 58.000 -0.346 0.000 1.212 143 F CB -0.367 38.266 39.000 -0.612 0.000 0.998 143 F HN -0.082 nan 8.300 nan 0.000 0.471 144 F N 0.848 120.807 119.950 0.013 0.000 2.234 144 F HA -0.040 4.487 4.527 0.000 0.000 0.299 144 F C 2.577 178.298 175.800 -0.131 0.000 1.087 144 F CA 1.083 59.035 58.000 -0.080 0.000 1.340 144 F CB -1.440 37.632 39.000 0.119 0.000 1.031 144 F HN 0.113 nan 8.300 nan 0.000 0.500 145 A N -0.413 122.445 122.820 0.063 0.000 1.908 145 A HA -0.184 4.136 4.320 0.000 0.000 0.218 145 A C 1.671 179.203 177.584 -0.087 0.000 1.181 145 A CA 1.034 53.070 52.037 -0.002 0.000 0.627 145 A CB -0.715 18.279 19.000 -0.009 0.000 0.818 145 A HN 0.313 nan 8.150 nan 0.000 0.445 146 Q N 0.687 120.386 119.800 -0.168 0.000 2.383 146 Q HA 0.084 4.424 4.340 0.000 0.000 0.210 146 Q C -0.505 175.396 176.000 -0.165 0.000 0.891 146 Q CA 0.598 56.275 55.803 -0.209 0.000 0.985 146 Q CB -0.503 28.081 28.738 -0.257 0.000 1.409 146 Q HN 0.579 nan 8.270 nan 0.000 0.391 147 R N 0.036 120.491 120.500 -0.076 0.000 2.739 147 R HA 0.391 4.731 4.340 0.000 0.000 0.271 147 R C -2.859 173.482 176.300 0.069 0.000 1.010 147 R CA -2.294 53.834 56.100 0.046 0.000 0.897 147 R CB 1.252 31.528 30.300 -0.039 0.000 1.236 147 R HN -0.096 nan 8.270 nan 0.000 0.466 148 P HA -0.022 nan 4.420 nan 0.000 0.264 148 P C -0.667 176.622 177.300 -0.018 0.000 1.236 148 P CA 0.392 63.452 63.100 -0.067 0.000 0.811 148 P CB 0.534 32.059 31.700 -0.292 0.000 0.840 149 Q N 1.645 121.457 119.800 0.020 0.000 2.364 149 Q HA 0.644 4.984 4.340 0.000 0.000 0.204 149 Q C -0.576 175.494 176.000 0.116 0.000 1.002 149 Q CA -0.783 55.053 55.803 0.055 0.000 1.012 149 Q CB 1.506 30.269 28.738 0.041 0.000 1.188 149 Q HN 0.058 nan 8.270 nan 0.000 0.522 150 V N 1.268 121.253 119.914 0.119 0.000 2.663 150 V HA 0.051 4.171 4.120 0.000 0.000 0.286 150 V C 0.820 176.988 176.094 0.124 0.000 1.085 150 V CA -0.426 61.973 62.300 0.164 0.000 0.916 150 V CB 1.553 33.467 31.823 0.151 0.000 1.039 150 V HN 0.755 nan 8.190 nan 0.000 0.453 151 Q N 2.157 122.050 119.800 0.155 0.000 2.173 151 Q HA -0.274 4.066 4.340 0.000 0.000 0.208 151 Q C 1.493 177.541 176.000 0.080 0.000 0.989 151 Q CA 2.639 58.514 55.803 0.121 0.000 0.872 151 Q CB 0.338 29.192 28.738 0.194 0.000 0.909 151 Q HN 0.883 nan 8.270 nan 0.000 0.420 152 E N -0.548 119.696 120.200 0.073 0.000 2.208 152 E HA -0.135 4.216 4.350 0.000 0.000 0.193 152 E C 1.750 178.371 176.600 0.034 0.000 0.988 152 E CA 0.792 57.219 56.400 0.047 0.000 0.828 152 E CB -0.034 29.690 29.700 0.040 0.000 0.763 152 E HN 0.237 nan 8.360 nan 0.000 0.478 153 R N 0.330 120.855 120.500 0.042 0.000 2.075 153 R HA -0.000 4.340 4.340 0.000 0.000 0.220 153 R C 2.167 178.470 176.300 0.004 0.000 1.118 153 R CA 0.465 56.579 56.100 0.023 0.000 0.986 153 R CB -0.274 30.048 30.300 0.037 0.000 0.884 153 R HN 0.218 nan 8.270 nan 0.000 0.439 154 L N 1.601 122.839 121.223 0.026 0.000 2.137 154 L HA -0.184 4.156 4.340 0.000 0.000 0.213 154 L C 1.743 178.606 176.870 -0.012 0.000 1.085 154 L CA 2.178 57.031 54.840 0.021 0.000 0.760 154 L CB -0.668 41.420 42.059 0.048 0.000 0.893 154 L HN 0.210 nan 8.230 nan 0.000 0.434 155 T N -1.012 113.542 114.554 -0.001 0.000 2.737 155 T HA -0.159 4.191 4.350 0.000 0.000 0.265 155 T C 1.810 176.485 174.700 -0.042 0.000 1.038 155 T CA 1.371 63.467 62.100 -0.007 0.000 1.144 155 T CB -0.235 68.641 68.868 0.013 0.000 0.866 155 T HN 0.406 nan 8.240 nan 0.000 0.434 156 Q N 1.363 121.136 119.800 -0.045 0.000 2.061 156 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 156 Q C 2.482 178.407 176.000 -0.125 0.000 0.984 156 Q CA 1.590 57.356 55.803 -0.062 0.000 0.846 156 Q CB -0.477 28.237 28.738 -0.040 0.000 0.902 156 Q HN 0.675 nan 8.270 nan 0.000 0.421 157 Q N 0.110 119.785 119.800 -0.208 0.000 2.061 157 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 157 Q C 2.272 177.957 176.000 -0.524 0.000 0.984 157 Q CA 1.211 56.738 55.803 -0.460 0.000 0.846 157 Q CB -0.253 28.053 28.738 -0.721 0.000 0.902 157 Q HN 0.385 nan 8.270 nan 0.000 0.421 158 I N 0.330 120.702 120.570 -0.330 0.000 2.226 158 I HA -0.274 3.896 4.170 0.000 0.000 0.245 158 I C 2.260 178.334 176.117 -0.071 0.000 1.100 158 I CA 0.540 61.763 61.300 -0.128 0.000 1.374 158 I CB -0.300 37.697 38.000 -0.006 0.000 1.057 158 I HN 0.230 nan 8.210 nan 0.000 0.413 159 L N 1.310 122.488 121.223 -0.075 0.000 1.943 159 L HA -0.222 4.118 4.340 0.000 0.000 0.215 159 L C 2.391 179.241 176.870 -0.033 0.000 1.074 159 L CA 1.931 56.743 54.840 -0.046 0.000 0.759 159 L CB -0.794 41.238 42.059 -0.044 0.000 0.888 159 L HN 0.112 nan 8.230 nan 0.000 0.433 160 I N -0.122 120.418 120.570 -0.050 0.000 2.068 160 I HA -0.422 3.748 4.170 0.000 0.000 0.238 160 I C 2.643 178.764 176.117 0.006 0.000 1.046 160 I CA 1.780 63.064 61.300 -0.027 0.000 1.306 160 I CB -0.943 37.032 38.000 -0.042 0.000 1.023 160 I HN 0.469 nan 8.210 nan 0.000 0.399 161 A N 0.813 123.637 122.820 0.006 0.000 1.903 161 A HA -0.246 4.074 4.320 0.000 0.000 0.219 161 A C 2.343 180.008 177.584 0.134 0.000 1.191 161 A CA 1.909 54.035 52.037 0.149 0.000 0.638 161 A CB -1.053 18.143 19.000 0.325 0.000 0.823 161 A HN 0.435 nan 8.150 nan 0.000 0.451 162 L N -1.146 120.123 121.223 0.076 0.000 1.994 162 L HA -0.281 4.059 4.340 0.000 0.000 0.208 162 L C 3.009 179.891 176.870 0.020 0.000 1.071 162 L CA 1.889 56.748 54.840 0.032 0.000 0.745 162 L CB -0.658 41.396 42.059 -0.009 0.000 0.892 162 L HN 0.521 nan 8.230 nan 0.000 0.431 163 Q N -0.782 119.034 119.800 0.027 0.000 2.047 163 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 163 Q C 2.089 178.109 176.000 0.034 0.000 1.005 163 Q CA 2.528 58.353 55.803 0.036 0.000 0.866 163 Q CB -0.517 28.240 28.738 0.032 0.000 0.938 163 Q HN 0.488 nan 8.270 nan 0.000 0.414 164 T N 1.326 115.901 114.554 0.035 0.000 2.699 164 T HA -0.153 4.197 4.350 0.000 0.000 0.268 164 T C 1.817 176.537 174.700 0.033 0.000 1.036 164 T CA 1.221 63.340 62.100 0.030 0.000 1.147 164 T CB -0.195 68.692 68.868 0.033 0.000 0.862 164 T HN 0.180 nan 8.240 nan 0.000 0.446 165 L N -0.161 121.091 121.223 0.048 0.000 2.240 165 L HA 0.129 4.470 4.340 0.000 0.000 0.211 165 L C 2.270 179.153 176.870 0.021 0.000 1.106 165 L CA 0.675 55.542 54.840 0.045 0.000 0.793 165 L CB -0.349 41.754 42.059 0.073 0.000 0.927 165 L HN 0.223 nan 8.230 nan 0.000 0.446 166 L N -0.685 120.544 121.223 0.011 0.000 2.209 166 L HA 0.110 4.450 4.340 0.000 0.000 0.207 166 L C 1.610 178.510 176.870 0.050 0.000 1.094 166 L CA 0.881 55.732 54.840 0.018 0.000 0.790 166 L CB -0.371 41.692 42.059 0.007 0.000 0.932 166 L HN 0.459 nan 8.230 nan 0.000 0.447 167 G N -0.061 108.765 108.800 0.043 0.000 2.141 167 G HA2 -0.221 3.740 3.960 0.000 0.000 0.231 167 G HA3 -0.221 3.740 3.960 0.000 0.000 0.231 167 G C 0.191 175.119 174.900 0.046 0.000 0.984 167 G CA 0.198 45.322 45.100 0.039 0.000 0.660 167 G HN 0.303 nan 8.290 nan 0.000 0.525 168 T N -0.264 114.327 114.554 0.063 0.000 2.906 168 T HA 0.555 4.905 4.350 0.000 0.000 0.295 168 T C 0.564 175.305 174.700 0.069 0.000 1.075 168 T CA -0.629 61.512 62.100 0.068 0.000 1.005 168 T CB 1.559 70.490 68.868 0.105 0.000 1.136 168 T HN 0.002 nan 8.240 nan 0.000 0.498 169 N N 1.130 119.863 118.700 0.055 0.000 2.299 169 N HA 0.019 4.759 4.740 0.000 0.000 0.187 169 N C -0.088 175.479 175.510 0.095 0.000 1.099 169 N CA 0.068 53.152 53.050 0.056 0.000 0.867 169 N CB 0.155 38.659 38.487 0.029 0.000 0.974 169 N HN 0.382 nan 8.380 nan 0.000 0.477 170 N N 1.313 120.074 118.700 0.103 0.000 3.254 170 N HA 0.087 4.827 4.740 0.000 0.000 0.308 170 N C -0.834 174.947 175.510 0.451 0.000 1.281 170 N CA 0.216 53.351 53.050 0.141 0.000 1.212 170 N CB 0.433 38.896 38.487 -0.040 0.000 1.478 170 N HN -0.097 nan 8.380 nan 0.000 0.548 171 V N 0.306 120.465 119.914 0.407 0.000 2.577 171 V HA 0.687 4.807 4.120 0.000 0.000 0.303 171 V C -0.286 175.740 176.094 -0.114 0.000 1.042 171 V CA -1.117 61.311 62.300 0.214 0.000 0.872 171 V CB 1.767 33.655 31.823 0.108 0.000 0.998 171 V HN 0.353 nan 8.190 nan 0.000 0.423 172 A N 4.475 126.918 122.820 -0.629 0.000 2.350 172 A HA 0.964 5.284 4.320 0.000 0.000 0.324 172 A C -1.044 176.267 177.584 -0.455 0.000 1.118 172 A CA -0.612 50.850 52.037 -0.958 0.000 0.783 172 A CB 1.815 19.363 19.000 -2.421 0.000 1.236 172 A HN 0.803 nan 8.150 nan 0.000 0.457 173 V N 1.221 121.009 119.914 -0.210 0.000 2.612 173 V HA 0.619 4.739 4.120 0.000 0.000 0.301 173 V C -0.131 176.036 176.094 0.122 0.000 1.059 173 V CA -0.457 61.856 62.300 0.021 0.000 0.886 173 V CB 1.663 33.482 31.823 -0.007 0.000 1.007 173 V HN 0.932 nan 8.190 nan 0.000 0.426 174 S N 4.945 120.755 115.700 0.183 0.000 2.513 174 S HA 0.841 5.312 4.470 0.000 0.000 0.299 174 S C -0.984 173.650 174.600 0.058 0.000 1.087 174 S CA -0.487 57.786 58.200 0.123 0.000 1.012 174 S CB 1.120 64.384 63.200 0.106 0.000 1.044 174 S HN 0.591 nan 8.310 nan 0.000 0.485 175 I N 3.365 123.958 120.570 0.040 0.000 2.468 175 I HA 0.293 4.464 4.170 0.000 0.000 0.284 175 I C -1.221 174.905 176.117 0.016 0.000 1.038 175 I CA -0.564 60.751 61.300 0.025 0.000 1.083 175 I CB 1.932 39.950 38.000 0.030 0.000 1.223 175 I HN 0.554 nan 8.210 nan 0.000 0.443 176 D N 5.779 126.177 120.400 -0.002 0.000 2.329 176 D HA 0.705 5.345 4.640 0.000 0.000 0.232 176 D C -0.633 175.662 176.300 -0.008 0.000 1.088 176 D CA 0.096 54.090 54.000 -0.009 0.000 0.835 176 D CB 1.214 41.994 40.800 -0.033 0.000 1.078 176 D HN 0.638 nan 8.370 nan 0.000 0.495 177 A N 2.492 125.319 122.820 0.011 0.000 2.566 177 A HA 0.712 5.032 4.320 0.000 0.000 0.292 177 A C -1.440 176.159 177.584 0.026 0.000 1.112 177 A CA -0.672 51.361 52.037 -0.006 0.000 0.707 177 A CB 1.683 20.656 19.000 -0.045 0.000 1.302 177 A HN 0.339 nan 8.150 nan 0.000 0.409 178 V N 2.182 122.074 119.914 -0.036 0.000 2.409 178 V HA 0.353 4.473 4.120 0.000 0.000 0.291 178 V C -0.671 175.357 176.094 -0.109 0.000 1.020 178 V CA -0.453 61.807 62.300 -0.067 0.000 0.848 178 V CB 1.268 32.976 31.823 -0.192 0.000 0.990 178 V HN 0.859 nan 8.190 nan 0.000 0.430 179 H N 5.192 124.170 119.070 -0.154 0.000 2.640 179 H HA 0.205 4.761 4.556 0.000 0.000 0.297 179 H C -0.094 175.147 175.328 -0.146 0.000 1.073 179 H CA -0.159 55.838 56.048 -0.084 0.000 1.305 179 H CB 1.213 30.953 29.762 -0.037 0.000 1.404 179 H HN 0.666 nan 8.280 nan 0.000 0.459 180 Y N 1.688 122.031 120.300 0.071 0.000 2.421 180 Y HA -0.234 4.316 4.550 0.000 0.000 0.292 180 Y C 2.663 178.582 175.900 0.032 0.000 1.136 180 Y CA 1.253 59.376 58.100 0.038 0.000 1.255 180 Y CB 0.300 38.767 38.460 0.013 0.000 0.991 180 Y HN 0.571 nan 8.280 nan 0.000 0.552 181 S N -1.672 114.126 115.700 0.164 0.000 2.595 181 S HA -0.036 4.434 4.470 0.000 0.000 0.235 181 S C 1.246 175.855 174.600 0.015 0.000 0.974 181 S CA 0.931 59.165 58.200 0.056 0.000 0.942 181 S CB -0.502 62.772 63.200 0.124 0.000 0.766 181 S HN 0.175 nan 8.310 nan 0.000 0.536 182 V N -0.262 119.670 119.914 0.030 0.000 3.480 182 V HA 0.285 4.405 4.120 0.000 0.000 0.263 182 V C 2.146 178.218 176.094 -0.036 0.000 1.442 182 V CA 0.376 62.667 62.300 -0.015 0.000 1.053 182 V CB 0.329 32.132 31.823 -0.035 0.000 0.846 182 V HN 0.393 nan 8.190 nan 0.000 0.440 183 K N 1.421 121.789 120.400 -0.053 0.000 2.108 183 K HA 0.207 4.527 4.320 0.000 0.000 0.204 183 K C 1.457 178.067 176.600 0.017 0.000 1.036 183 K CA 1.139 57.383 56.287 -0.071 0.000 0.965 183 K CB 0.114 32.468 32.500 -0.242 0.000 0.804 183 K HN 0.344 nan 8.250 nan 0.000 0.454 184 A N 1.704 124.584 122.820 0.101 0.000 2.684 184 A HA 0.239 4.559 4.320 0.000 0.000 0.288 184 A C -0.142 177.474 177.584 0.053 0.000 1.337 184 A CA -0.368 51.733 52.037 0.107 0.000 0.946 184 A CB -0.082 19.028 19.000 0.184 0.000 1.093 184 A HN 0.266 nan 8.150 nan 0.000 0.543 185 R N -1.689 118.822 120.500 0.018 0.000 2.664 185 R HA 0.450 4.790 4.340 0.000 0.000 0.260 185 R C 0.621 176.903 176.300 -0.029 0.000 1.062 185 R CA 0.297 56.387 56.100 -0.017 0.000 0.902 185 R CB 0.455 30.721 30.300 -0.056 0.000 1.258 185 R HN 1.130 nan 8.270 nan 0.000 0.465 186 G N 3.187 111.970 108.800 -0.028 0.000 2.574 186 G HA2 -0.383 3.577 3.960 0.000 0.000 0.301 186 G HA3 -0.383 3.577 3.960 0.000 0.000 0.301 186 G C 0.845 175.739 174.900 -0.010 0.000 1.166 186 G CA 0.577 45.666 45.100 -0.018 0.000 0.971 186 G HN 0.586 nan 8.290 nan 0.000 0.542 187 I N 2.316 122.880 120.570 -0.011 0.000 2.567 187 I HA 0.005 4.175 4.170 0.000 0.000 0.257 187 I C 1.294 177.404 176.117 -0.012 0.000 1.184 187 I CA 1.290 62.583 61.300 -0.012 0.000 1.451 187 I CB -0.407 37.582 38.000 -0.017 0.000 1.089 187 I HN 0.496 nan 8.210 nan 0.000 0.441 188 R N 1.986 122.479 120.500 -0.013 0.000 2.865 188 R HA -0.189 4.151 4.340 0.000 0.000 0.269 188 R C -0.514 175.777 176.300 -0.015 0.000 0.915 188 R CA 0.262 56.357 56.100 -0.008 0.000 0.715 188 R CB -1.773 28.528 30.300 0.001 0.000 1.735 188 R HN 0.335 nan 8.270 nan 0.000 0.506 189 D N 0.819 121.203 120.400 -0.028 0.000 2.373 189 D HA 0.330 4.970 4.640 0.000 0.000 0.227 189 D C 0.717 176.992 176.300 -0.042 0.000 1.091 189 D CA 0.095 54.076 54.000 -0.032 0.000 0.840 189 D CB 1.204 41.980 40.800 -0.040 0.000 1.060 189 D HN 0.459 nan 8.370 nan 0.000 0.502 190 A N 2.850 125.654 122.820 -0.028 0.000 2.238 190 A HA 0.009 4.329 4.320 0.000 0.000 0.208 190 A C 1.530 179.093 177.584 -0.035 0.000 1.177 190 A CA 1.025 53.045 52.037 -0.028 0.000 0.804 190 A CB -0.090 18.907 19.000 -0.005 0.000 0.823 190 A HN 0.612 nan 8.150 nan 0.000 0.482 191 T N -3.759 110.773 114.554 -0.037 0.000 2.966 191 T HA 0.188 4.538 4.350 0.000 0.000 0.254 191 T C 1.015 175.691 174.700 -0.040 0.000 0.961 191 T CA 0.607 62.687 62.100 -0.033 0.000 0.915 191 T CB -0.620 68.236 68.868 -0.020 0.000 1.186 191 T HN 0.497 nan 8.240 nan 0.000 0.505 192 S N 1.352 117.024 115.700 -0.046 0.000 2.614 192 S HA 0.759 5.229 4.470 0.000 0.000 0.265 192 S C -0.077 174.493 174.600 -0.050 0.000 1.303 192 S CA -0.182 57.991 58.200 -0.046 0.000 1.000 192 S CB 1.017 64.188 63.200 -0.048 0.000 0.935 192 S HN 1.132 nan 8.310 nan 0.000 0.551 193 A N 1.152 123.949 122.820 -0.038 0.000 2.594 193 A HA 0.679 4.999 4.320 0.000 0.000 0.295 193 A C -0.458 177.119 177.584 -0.011 0.000 1.071 193 A CA -0.883 51.142 52.037 -0.020 0.000 0.685 193 A CB 1.307 20.293 19.000 -0.023 0.000 1.285 193 A HN 0.821 nan 8.150 nan 0.000 0.405 194 T N 2.056 116.625 114.554 0.024 0.000 2.794 194 T HA 0.646 4.996 4.350 0.000 0.000 0.280 194 T C -0.341 174.378 174.700 0.031 0.000 0.987 194 T CA -0.130 61.979 62.100 0.016 0.000 0.993 194 T CB 1.197 70.071 68.868 0.010 0.000 0.939 194 T HN 0.638 nan 8.240 nan 0.000 0.449 195 T N 2.934 117.495 114.554 0.011 0.000 2.786 195 T HA 0.646 4.996 4.350 0.000 0.000 0.283 195 T C 0.126 174.838 174.700 0.020 0.000 0.992 195 T CA -0.934 61.173 62.100 0.011 0.000 0.954 195 T CB 1.134 69.998 68.868 -0.007 0.000 0.934 195 T HN 0.729 nan 8.240 nan 0.000 0.440 196 T N -0.361 114.212 114.554 0.032 0.000 2.908 196 T HA 0.888 5.238 4.350 0.000 0.000 0.290 196 T C -0.301 174.427 174.700 0.047 0.000 1.034 196 T CA -0.946 61.176 62.100 0.037 0.000 1.010 196 T CB 1.984 70.877 68.868 0.042 0.000 1.068 196 T HN 0.712 nan 8.240 nan 0.000 0.481 197 T N -1.694 112.891 114.554 0.052 0.000 2.894 197 T HA 0.708 5.059 4.350 0.000 0.000 0.309 197 T C -1.090 173.636 174.700 0.044 0.000 1.208 197 T CA -0.821 61.322 62.100 0.072 0.000 1.016 197 T CB 1.712 70.654 68.868 0.122 0.000 1.192 197 T HN 0.612 nan 8.240 nan 0.000 0.491 198 S N 1.687 117.400 115.700 0.020 0.000 2.779 198 S HA 0.541 5.011 4.470 0.000 0.000 0.293 198 S C -0.710 173.855 174.600 -0.058 0.000 1.150 198 S CA -0.790 57.404 58.200 -0.010 0.000 1.057 198 S CB 0.415 63.604 63.200 -0.018 0.000 1.021 198 S HN 0.673 nan 8.310 nan 0.000 0.485 199 L N 2.889 124.092 121.223 -0.034 0.000 2.296 199 L HA 0.826 5.166 4.340 0.000 0.000 0.286 199 L C 0.706 177.587 176.870 0.017 0.000 1.023 199 L CA -0.559 54.254 54.840 -0.045 0.000 0.812 199 L CB 1.500 43.565 42.059 0.009 0.000 1.223 199 L HN 0.717 nan 8.230 nan 0.000 0.421 200 G N 0.612 109.449 108.800 0.062 0.000 2.714 200 G HA2 0.655 4.615 3.960 0.000 0.000 0.292 200 G HA3 0.655 4.615 3.960 0.000 0.000 0.292 200 G C 0.019 174.994 174.900 0.125 0.000 1.308 200 G CA -0.160 44.987 45.100 0.078 0.000 0.964 200 G HN 0.898 nan 8.290 nan 0.000 0.484 201 G N -0.753 108.081 108.800 0.057 0.000 2.581 201 G HA2 -0.271 3.690 3.960 0.000 0.000 0.291 201 G HA3 -0.271 3.690 3.960 0.000 0.000 0.291 201 G C 1.336 176.207 174.900 -0.047 0.000 1.277 201 G CA 0.551 45.653 45.100 0.004 0.000 0.959 201 G HN 1.176 nan 8.290 nan 0.000 0.554 202 L N -0.683 120.438 121.223 -0.169 0.000 2.129 202 L HA -0.078 4.262 4.340 0.000 0.000 0.212 202 L C 2.891 179.643 176.870 -0.196 0.000 1.087 202 L CA 1.876 56.579 54.840 -0.227 0.000 0.757 202 L CB -0.525 41.324 42.059 -0.349 0.000 0.896 202 L HN 0.436 nan 8.230 nan 0.000 0.434 203 F N 0.198 120.105 119.950 -0.072 0.000 2.307 203 F HA -0.226 4.301 4.527 0.000 0.000 0.301 203 F C 2.510 178.268 175.800 -0.070 0.000 1.076 203 F CA 1.439 59.378 58.000 -0.101 0.000 1.383 203 F CB -0.457 38.411 39.000 -0.219 0.000 1.055 203 F HN 0.063 nan 8.300 nan 0.000 0.526 204 K N -0.195 120.263 120.400 0.097 0.000 2.240 204 K HA -0.034 4.286 4.320 0.000 0.000 0.202 204 K C 2.304 178.912 176.600 0.014 0.000 1.053 204 K CA 0.948 57.267 56.287 0.053 0.000 0.973 204 K CB 0.008 32.533 32.500 0.042 0.000 0.924 204 K HN 0.196 nan 8.250 nan 0.000 0.477 205 S N 0.023 115.717 115.700 -0.009 0.000 2.362 205 S HA -0.020 4.450 4.470 0.000 0.000 0.221 205 S C 1.209 175.785 174.600 -0.040 0.000 1.032 205 S CA 0.295 58.481 58.200 -0.024 0.000 0.973 205 S CB -0.302 62.880 63.200 -0.030 0.000 0.849 205 S HN 0.140 nan 8.310 nan 0.000 0.465 206 S N 1.561 117.226 115.700 -0.057 0.000 2.465 206 S HA 0.175 4.645 4.470 0.000 0.000 0.280 206 S C 0.945 175.500 174.600 -0.074 0.000 1.232 206 S CA -0.458 57.701 58.200 -0.068 0.000 1.066 206 S CB 1.007 64.154 63.200 -0.089 0.000 0.929 206 S HN 0.472 nan 8.310 nan 0.000 0.494 207 Q N 5.157 124.900 119.800 -0.094 0.000 2.124 207 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 207 Q C 1.735 177.616 176.000 -0.197 0.000 0.977 207 Q CA 2.379 58.078 55.803 -0.173 0.000 0.850 207 Q CB -0.379 28.266 28.738 -0.155 0.000 0.901 207 Q HN 0.870 nan 8.270 nan 0.000 0.429 208 N N -1.088 117.555 118.700 -0.095 0.000 2.028 208 N HA -0.142 4.598 4.740 0.000 0.000 0.194 208 N C 1.470 176.989 175.510 0.015 0.000 1.050 208 N CA 2.572 55.600 53.050 -0.036 0.000 0.848 208 N CB -0.822 37.652 38.487 -0.021 0.000 1.038 208 N HN 0.250 nan 8.380 nan 0.000 0.423 209 T N 0.710 115.263 114.554 -0.002 0.000 2.653 209 T HA -0.231 4.119 4.350 0.000 0.000 0.268 209 T C 1.832 176.652 174.700 0.199 0.000 1.035 209 T CA 1.550 63.673 62.100 0.038 0.000 1.154 209 T CB -0.422 68.365 68.868 -0.135 0.000 0.862 209 T HN 0.334 nan 8.240 nan 0.000 0.441 210 R N 0.129 120.718 120.500 0.147 0.000 2.113 210 R HA -0.189 4.151 4.340 0.000 0.000 0.244 210 R C 2.205 178.733 176.300 0.381 0.000 1.142 210 R CA 2.079 58.324 56.100 0.241 0.000 0.953 210 R CB -0.393 29.950 30.300 0.072 0.000 0.860 210 R HN 0.651 nan 8.270 nan 0.000 0.438 211 H N -0.783 118.392 119.070 0.175 0.000 2.403 211 H HA 0.008 4.564 4.556 0.000 0.000 0.298 211 H C 1.951 177.372 175.328 0.155 0.000 1.059 211 H CA 0.735 56.869 56.048 0.143 0.000 1.363 211 H CB 0.187 30.001 29.762 0.087 0.000 1.410 211 H HN 0.403 nan 8.280 nan 0.000 0.528 212 E N 0.398 120.773 120.200 0.292 0.000 2.187 212 E HA -0.225 4.125 4.350 0.000 0.000 0.199 212 E C 1.600 178.361 176.600 0.268 0.000 1.004 212 E CA 1.216 57.754 56.400 0.230 0.000 0.813 212 E CB -0.042 29.779 29.700 0.202 0.000 0.736 212 E HN 0.384 nan 8.360 nan 0.000 0.468 213 F N 0.833 120.893 119.950 0.183 0.000 2.104 213 F HA -0.050 4.477 4.527 0.000 0.000 0.288 213 F C 1.947 177.790 175.800 0.072 0.000 1.107 213 F CA 0.900 58.978 58.000 0.130 0.000 1.208 213 F CB -0.390 38.681 39.000 0.119 0.000 1.033 213 F HN -0.142 nan 8.300 nan 0.000 0.478 214 L N 0.625 121.899 121.223 0.084 0.000 1.997 214 L HA -0.311 4.029 4.340 0.000 0.000 0.216 214 L C 2.789 179.547 176.870 -0.186 0.000 1.074 214 L CA 2.083 56.854 54.840 -0.115 0.000 0.763 214 L CB -0.946 41.171 42.059 0.098 0.000 0.890 214 L HN 0.210 nan 8.230 nan 0.000 0.434 215 R N 0.605 121.062 120.500 -0.073 0.000 2.096 215 R HA -0.195 4.145 4.340 0.000 0.000 0.240 215 R C 1.906 178.149 176.300 -0.095 0.000 1.139 215 R CA 1.704 57.760 56.100 -0.074 0.000 0.952 215 R CB -0.281 30.017 30.300 -0.003 0.000 0.854 215 R HN 0.371 nan 8.270 nan 0.000 0.436 216 A N 0.860 123.637 122.820 -0.072 0.000 2.265 216 A HA 0.182 4.502 4.320 0.000 0.000 0.213 216 A C 0.258 177.760 177.584 -0.137 0.000 1.255 216 A CA 0.039 52.087 52.037 0.018 0.000 0.862 216 A CB -0.040 18.991 19.000 0.052 0.000 0.852 216 A HN 0.114 nan 8.150 nan 0.000 0.484 217 V N -0.381 119.321 119.914 -0.353 0.000 2.834 217 V HA 0.556 4.676 4.120 0.000 0.000 0.313 217 V C 0.714 176.523 176.094 -0.475 0.000 1.060 217 V CA -1.076 60.970 62.300 -0.423 0.000 0.989 217 V CB 1.274 32.806 31.823 -0.485 0.000 1.041 217 V HN 0.563 nan 8.190 nan 0.000 0.459 218 R N 2.548 122.831 120.500 -0.363 0.000 2.823 218 R HA -0.127 4.213 4.340 0.000 0.000 0.294 218 R C -1.118 174.928 176.300 -0.423 0.000 0.952 218 R CA 0.326 56.245 56.100 -0.301 0.000 0.695 218 R CB -1.553 28.609 30.300 -0.231 0.000 1.795 218 R HN 0.961 nan 8.270 nan 0.000 0.468 219 H N 1.577 120.628 119.070 -0.032 0.000 2.731 219 H HA 0.517 5.073 4.556 0.000 0.000 0.368 219 H C -0.414 174.940 175.328 0.044 0.000 1.168 219 H CA -0.494 55.559 56.048 0.008 0.000 1.181 219 H CB 1.754 31.515 29.762 -0.002 0.000 1.743 219 H HN 0.379 nan 8.280 nan 0.000 0.547 220 H N 1.984 121.134 119.070 0.134 0.000 2.689 220 H HA 0.200 4.756 4.556 0.000 0.000 0.346 220 H C -0.176 175.181 175.328 0.048 0.000 1.037 220 H CA -0.550 55.536 56.048 0.063 0.000 1.234 220 H CB 0.654 30.439 29.762 0.037 0.000 1.572 220 H HN 0.755 nan 8.280 nan 0.000 0.524 221 N N 0.000 118.918 118.700 0.363 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.165 53.050 0.192 0.000 0.885 221 N CB 0.000 38.585 38.487 0.164 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667