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_N 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 S N 1.679 117.389 115.700 0.016 0.000 2.694 2 S HA 0.468 4.938 4.470 0.000 0.000 0.225 2 S C 0.708 175.319 174.600 0.018 0.000 1.012 2 S CA 0.620 58.828 58.200 0.014 0.000 0.896 2 S CB 0.195 63.398 63.200 0.006 0.000 0.838 2 S HN 0.457 nan 8.310 nan 0.000 0.604 3 L N -0.588 120.644 121.223 0.015 0.000 3.335 3 L HA 0.432 4.772 4.340 0.000 0.000 0.224 3 L C -1.052 175.832 176.870 0.024 0.000 1.556 3 L CA -0.360 54.493 54.840 0.023 0.000 1.647 3 L CB 1.001 43.059 42.059 -0.001 0.000 1.702 3 L HN 0.402 nan 8.230 nan 0.000 0.522 4 S N -1.615 114.092 115.700 0.012 0.000 2.618 4 S HA 0.453 4.923 4.470 0.000 0.000 0.277 4 S C -0.123 174.465 174.600 -0.019 0.000 1.138 4 S CA -0.808 57.403 58.200 0.018 0.000 0.844 4 S CB 2.555 65.794 63.200 0.065 0.000 1.127 4 S HN 0.479 nan 8.310 nan 0.000 0.474 5 K N 0.470 120.865 120.400 -0.009 0.000 2.057 5 K HA -0.071 4.249 4.320 0.000 0.000 0.206 5 K C 1.556 178.123 176.600 -0.055 0.000 1.050 5 K CA 1.770 58.041 56.287 -0.027 0.000 0.935 5 K CB -0.257 32.238 32.500 -0.008 0.000 0.715 5 K HN 0.603 nan 8.250 nan 0.000 0.439 6 E N 0.890 121.071 120.200 -0.032 0.000 2.031 6 E HA -0.152 4.198 4.350 0.000 0.000 0.193 6 E C 1.951 178.366 176.600 -0.309 0.000 0.994 6 E CA 1.382 57.744 56.400 -0.063 0.000 0.800 6 E CB -0.436 29.337 29.700 0.122 0.000 0.752 6 E HN 0.302 nan 8.360 nan 0.000 0.447 7 A N 1.291 123.861 122.820 -0.416 0.000 1.903 7 A HA -0.275 4.045 4.320 0.000 0.000 0.219 7 A C 2.375 179.660 177.584 -0.499 0.000 1.191 7 A CA 2.631 54.266 52.037 -0.670 0.000 0.638 7 A CB -1.170 17.680 19.000 -0.250 0.000 0.823 7 A HN 0.302 nan 8.150 nan 0.000 0.451 8 A N -0.348 122.298 122.820 -0.290 0.000 1.841 8 A HA -0.074 4.246 4.320 0.000 0.000 0.216 8 A C 2.183 179.646 177.584 -0.203 0.000 1.199 8 A CA 1.611 53.517 52.037 -0.218 0.000 0.621 8 A CB -0.878 18.047 19.000 -0.125 0.000 0.835 8 A HN 0.506 nan 8.150 nan 0.000 0.445 9 L N -0.450 120.675 121.223 -0.163 0.000 1.976 9 L HA -0.288 4.052 4.340 0.000 0.000 0.223 9 L C 2.568 179.359 176.870 -0.131 0.000 1.081 9 L CA 1.944 56.710 54.840 -0.124 0.000 0.784 9 L CB -1.035 40.971 42.059 -0.087 0.000 0.896 9 L HN 0.288 nan 8.230 nan 0.000 0.438 10 V N -0.663 119.158 119.914 -0.156 0.000 2.252 10 V HA -0.377 3.743 4.120 0.000 0.000 0.249 10 V C 2.497 178.572 176.094 -0.032 0.000 1.056 10 V CA 2.416 64.672 62.300 -0.073 0.000 1.022 10 V CB -0.904 30.859 31.823 -0.101 0.000 0.641 10 V HN 0.547 nan 8.190 nan 0.000 0.445 11 H N 0.627 119.491 119.070 -0.342 0.000 2.290 11 H HA -0.173 4.383 4.556 0.000 0.000 0.298 11 H C 2.276 177.488 175.328 -0.193 0.000 1.087 11 H CA 2.388 58.185 56.048 -0.418 0.000 1.291 11 H CB -0.256 28.898 29.762 -1.014 0.000 1.369 11 H HN 0.539 nan 8.280 nan 0.000 0.492 12 E N -0.081 119.915 120.200 -0.341 0.000 2.085 12 E HA -0.211 4.139 4.350 0.000 0.000 0.194 12 E C 2.405 178.884 176.600 -0.202 0.000 0.994 12 E CA 1.038 57.254 56.400 -0.307 0.000 0.801 12 E CB -0.261 29.330 29.700 -0.182 0.000 0.743 12 E HN 0.612 nan 8.360 nan 0.000 0.453 13 A N 1.081 123.822 122.820 -0.130 0.000 1.892 13 A HA -0.209 4.111 4.320 0.000 0.000 0.218 13 A C 2.198 179.746 177.584 -0.060 0.000 1.188 13 A CA 1.363 53.355 52.037 -0.075 0.000 0.631 13 A CB -0.717 18.257 19.000 -0.043 0.000 0.822 13 A HN 0.155 nan 8.150 nan 0.000 0.447 14 L N -0.617 120.584 121.223 -0.038 0.000 2.056 14 L HA -0.131 4.209 4.340 0.000 0.000 0.207 14 L C 2.520 179.369 176.870 -0.034 0.000 1.078 14 L CA 0.940 55.784 54.840 0.006 0.000 0.749 14 L CB -0.669 41.469 42.059 0.132 0.000 0.901 14 L HN 0.247 nan 8.230 nan 0.000 0.433 15 V N 0.476 120.313 119.914 -0.127 0.000 2.287 15 V HA -0.322 3.799 4.120 0.000 0.000 0.248 15 V C 2.856 178.897 176.094 -0.088 0.000 1.053 15 V CA 1.881 64.099 62.300 -0.137 0.000 1.027 15 V CB -1.086 30.572 31.823 -0.274 0.000 0.646 15 V HN 0.490 nan 8.190 nan 0.000 0.447 16 A N -0.187 122.576 122.820 -0.095 0.000 1.948 16 A HA -0.287 4.033 4.320 0.000 0.000 0.220 16 A C 2.332 179.891 177.584 -0.041 0.000 1.177 16 A CA 2.387 54.385 52.037 -0.065 0.000 0.636 16 A CB -0.496 18.465 19.000 -0.064 0.000 0.815 16 A HN 0.475 nan 8.150 nan 0.000 0.449 17 R N -1.763 118.716 120.500 -0.034 0.000 2.300 17 R HA 0.251 4.591 4.340 0.000 0.000 0.199 17 R C 1.084 177.377 176.300 -0.011 0.000 0.920 17 R CA 0.903 56.990 56.100 -0.020 0.000 1.046 17 R CB -0.035 30.255 30.300 -0.018 0.000 0.984 17 R HN 0.752 nan 8.270 nan 0.000 0.493 18 G N 0.599 109.392 108.800 -0.011 0.000 2.198 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 18 G C 0.191 175.101 174.900 0.016 0.000 1.042 18 G CA 0.325 45.425 45.100 0.001 0.000 0.791 18 G HN 0.336 nan 8.290 nan 0.000 0.502 19 L N -0.585 120.652 121.223 0.023 0.000 2.818 19 L HA 0.318 4.658 4.340 0.000 0.000 0.243 19 L C 0.810 177.728 176.870 0.080 0.000 1.185 19 L CA -0.335 54.526 54.840 0.036 0.000 0.988 19 L CB 0.259 42.326 42.059 0.013 0.000 1.292 19 L HN 0.112 nan 8.230 nan 0.000 0.519 20 E N 0.739 120.997 120.200 0.098 0.000 2.313 20 E HA 0.201 4.551 4.350 0.000 0.000 0.272 20 E C -0.185 176.489 176.600 0.122 0.000 1.038 20 E CA -0.130 56.370 56.400 0.167 0.000 0.863 20 E CB 1.457 31.270 29.700 0.188 0.000 1.060 20 E HN -0.065 nan 8.360 nan 0.000 0.402 21 T N 4.773 119.407 114.554 0.134 0.000 2.902 21 T HA 0.109 4.459 4.350 0.000 0.000 0.301 21 T C -2.205 172.517 174.700 0.037 0.000 1.012 21 T CA -0.775 61.363 62.100 0.064 0.000 1.151 21 T CB 0.140 69.028 68.868 0.032 0.000 0.946 21 T HN 0.134 nan 8.240 nan 0.000 0.542 22 P HA 0.194 nan 4.420 nan 0.000 0.257 22 P C -0.833 176.455 177.300 -0.019 0.000 1.189 22 P CA 0.087 63.184 63.100 -0.005 0.000 0.780 22 P CB 0.225 31.912 31.700 -0.022 0.000 0.772 23 L N 3.392 124.615 121.223 -0.001 0.000 2.277 23 L HA 0.606 4.946 4.340 0.000 0.000 0.254 23 L C 0.194 177.059 176.870 -0.008 0.000 1.044 23 L CA -0.843 53.990 54.840 -0.012 0.000 0.842 23 L CB 1.884 43.947 42.059 0.006 0.000 1.422 23 L HN 0.132 nan 8.230 nan 0.000 0.422 24 R N 0.124 120.614 120.500 -0.018 0.000 2.740 24 R HA 0.564 4.904 4.340 0.000 0.000 0.282 24 R C -2.428 173.858 176.300 -0.023 0.000 0.969 24 R CA -1.771 54.318 56.100 -0.019 0.000 0.918 24 R CB 1.728 32.011 30.300 -0.029 0.000 1.175 24 R HN 0.351 nan 8.270 nan 0.000 0.464 25 P HA -0.011 nan 4.420 nan 0.000 0.258 25 P C -2.128 175.135 177.300 -0.060 0.000 1.172 25 P CA -0.629 62.455 63.100 -0.026 0.000 0.762 25 P CB 0.364 32.051 31.700 -0.021 0.000 0.764 26 P HA -0.221 nan 4.420 nan 0.000 0.217 26 P C 0.759 177.936 177.300 -0.206 0.000 1.151 26 P CA 1.101 64.137 63.100 -0.106 0.000 0.849 26 P CB 0.058 31.720 31.700 -0.062 0.000 0.787 27 V N -3.526 116.302 119.914 -0.143 0.000 0.681 27 V HA -0.315 3.805 4.120 0.000 0.000 0.092 27 V C 0.731 176.757 176.094 -0.113 0.000 0.932 27 V CA 2.013 64.225 62.300 -0.147 0.000 3.129 27 V CB -2.233 29.445 31.823 -0.241 0.000 0.278 27 V HN 0.424 nan 8.190 nan 0.000 0.234 28 H N 1.355 120.434 119.070 0.014 0.000 2.496 28 H HA 0.743 5.299 4.556 0.000 0.000 0.342 28 H C -0.166 175.172 175.328 0.017 0.000 1.170 28 H CA -0.549 55.508 56.048 0.015 0.000 1.274 28 H CB 0.572 30.343 29.762 0.014 0.000 1.538 28 H HN 0.595 nan 8.280 nan 0.000 0.542 29 E N 2.009 122.314 120.200 0.175 0.000 2.280 29 E HA 0.057 4.408 4.350 0.000 0.000 0.279 29 E C -0.220 176.476 176.600 0.159 0.000 1.325 29 E CA -0.415 56.058 56.400 0.121 0.000 1.486 29 E CB 0.121 29.863 29.700 0.071 0.000 1.466 29 E HN 0.572 nan 8.360 nan 0.000 0.473 30 M N 1.781 121.550 119.600 0.280 0.000 2.240 30 M HA -0.065 4.415 4.480 0.000 0.000 0.346 30 M C 0.138 176.500 176.300 0.104 0.000 1.236 30 M CA 0.168 55.576 55.300 0.180 0.000 0.986 30 M CB 0.417 33.150 32.600 0.220 0.000 1.786 30 M HN 0.026 nan 8.290 nan 0.000 0.457 31 D N 4.048 124.488 120.400 0.067 0.000 2.772 31 D HA -0.133 4.508 4.640 0.000 0.000 0.227 31 D C 0.669 177.005 176.300 0.060 0.000 1.114 31 D CA 0.626 54.658 54.000 0.054 0.000 0.832 31 D CB 0.390 41.213 40.800 0.039 0.000 1.154 31 D HN 0.814 nan 8.370 nan 0.000 0.514 32 N N 2.938 121.671 118.700 0.056 0.000 2.104 32 N HA -0.199 4.542 4.740 0.000 0.000 0.190 32 N C 0.968 176.514 175.510 0.060 0.000 1.024 32 N CA 1.487 54.572 53.050 0.058 0.000 0.853 32 N CB 0.132 38.648 38.487 0.050 0.000 1.008 32 N HN 0.542 nan 8.380 nan 0.000 0.424 33 E N -1.724 118.508 120.200 0.053 0.000 2.478 33 E HA -0.020 4.331 4.350 0.000 0.000 0.198 33 E C 1.060 177.693 176.600 0.055 0.000 1.046 33 E CA 0.832 57.265 56.400 0.055 0.000 0.870 33 E CB 0.150 29.878 29.700 0.045 0.000 0.818 33 E HN 0.335 nan 8.360 nan 0.000 0.527 34 T N 0.140 114.727 114.554 0.054 0.000 3.044 34 T HA 0.071 4.421 4.350 0.000 0.000 0.255 34 T C 1.644 176.384 174.700 0.066 0.000 1.073 34 T CA 0.137 62.267 62.100 0.051 0.000 1.125 34 T CB 0.169 69.063 68.868 0.042 0.000 0.908 34 T HN 0.088 nan 8.240 nan 0.000 0.480 35 R N 1.433 121.979 120.500 0.077 0.000 2.073 35 R HA 0.096 4.437 4.340 0.000 0.000 0.229 35 R C 2.392 178.749 176.300 0.096 0.000 1.120 35 R CA 0.867 57.022 56.100 0.091 0.000 0.967 35 R CB -0.117 30.239 30.300 0.093 0.000 0.862 35 R HN 0.306 nan 8.270 nan 0.000 0.436 36 K N 0.860 121.313 120.400 0.089 0.000 2.063 36 K HA -0.134 4.187 4.320 0.000 0.000 0.208 36 K C 2.273 178.930 176.600 0.094 0.000 1.048 36 K CA 2.042 58.384 56.287 0.091 0.000 0.928 36 K CB -0.179 32.376 32.500 0.093 0.000 0.713 36 K HN 0.207 nan 8.250 nan 0.000 0.442 37 S N 1.380 117.129 115.700 0.083 0.000 2.402 37 S HA -0.083 4.388 4.470 0.000 0.000 0.229 37 S C 2.057 176.691 174.600 0.058 0.000 1.021 37 S CA 0.865 59.104 58.200 0.065 0.000 0.974 37 S CB -0.421 62.804 63.200 0.042 0.000 0.800 37 S HN 0.173 nan 8.310 nan 0.000 0.484 38 L N 0.567 121.838 121.223 0.079 0.000 2.095 38 L HA 0.146 4.486 4.340 0.000 0.000 0.204 38 L C 2.518 179.502 176.870 0.189 0.000 1.080 38 L CA 0.839 55.740 54.840 0.102 0.000 0.759 38 L CB -0.476 41.662 42.059 0.131 0.000 0.914 38 L HN 0.265 nan 8.230 nan 0.000 0.439 39 I N 0.122 120.794 120.570 0.171 0.000 2.226 39 I HA -0.275 3.895 4.170 0.000 0.000 0.245 39 I C 2.839 179.026 176.117 0.117 0.000 1.100 39 I CA 1.109 62.509 61.300 0.167 0.000 1.374 39 I CB -0.439 37.633 38.000 0.120 0.000 1.057 39 I HN 0.202 nan 8.210 nan 0.000 0.413 40 A N 1.071 123.937 122.820 0.076 0.000 1.892 40 A HA -0.196 4.124 4.320 0.000 0.000 0.218 40 A C 2.426 180.034 177.584 0.039 0.000 1.188 40 A CA 2.152 54.219 52.037 0.049 0.000 0.631 40 A CB -1.495 17.550 19.000 0.076 0.000 0.822 40 A HN 0.472 nan 8.150 nan 0.000 0.447 41 G N -2.083 106.731 108.800 0.023 0.000 2.422 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 41 G C 1.502 176.376 174.900 -0.044 0.000 1.140 41 G CA 0.997 46.077 45.100 -0.034 0.000 0.775 41 G HN 0.680 nan 8.290 nan 0.000 0.545 42 H N -0.421 118.649 119.070 0.001 0.000 2.428 42 H HA 0.082 4.638 4.556 0.000 0.000 0.296 42 H C 2.559 177.880 175.328 -0.010 0.000 1.062 42 H CA 0.968 57.016 56.048 -0.001 0.000 1.350 42 H CB 0.149 29.914 29.762 0.005 0.000 1.403 42 H HN 0.214 nan 8.280 nan 0.000 0.533 43 M N -0.156 119.505 119.600 0.101 0.000 2.200 43 M HA -0.076 4.404 4.480 0.000 0.000 0.265 43 M C 2.202 178.515 176.300 0.022 0.000 1.066 43 M CA 0.898 56.218 55.300 0.033 0.000 1.127 43 M CB -1.053 31.534 32.600 -0.021 0.000 1.379 43 M HN 0.081 nan 8.290 nan 0.000 0.420 44 T N 0.627 115.190 114.554 0.016 0.000 2.803 44 T HA -0.144 4.206 4.350 0.000 0.000 0.269 44 T C 1.771 176.473 174.700 0.004 0.000 1.052 44 T CA 1.167 63.269 62.100 0.003 0.000 1.136 44 T CB -0.065 68.797 68.868 -0.009 0.000 0.864 44 T HN 0.365 nan 8.240 nan 0.000 0.467 45 E N 0.715 120.922 120.200 0.011 0.000 2.028 45 E HA -0.012 4.339 4.350 0.000 0.000 0.191 45 E C 2.360 178.975 176.600 0.024 0.000 0.988 45 E CA 0.827 57.236 56.400 0.015 0.000 0.799 45 E CB -0.314 29.401 29.700 0.026 0.000 0.755 45 E HN 0.489 nan 8.360 nan 0.000 0.447 46 I N 1.115 121.707 120.570 0.036 0.000 2.163 46 I HA -0.315 3.856 4.170 0.000 0.000 0.243 46 I C 2.708 178.836 176.117 0.019 0.000 1.085 46 I CA 1.205 62.523 61.300 0.029 0.000 1.347 46 I CB -0.325 37.693 38.000 0.030 0.000 1.044 46 I HN 0.104 nan 8.210 nan 0.000 0.408 47 M N -0.316 119.293 119.600 0.014 0.000 2.202 47 M HA -0.271 4.210 4.480 0.000 0.000 0.262 47 M C 2.122 178.427 176.300 0.008 0.000 1.063 47 M CA 1.782 57.088 55.300 0.009 0.000 1.097 47 M CB -0.437 32.166 32.600 0.004 0.000 1.382 47 M HN 0.333 nan 8.290 nan 0.000 0.413 48 Q N -0.250 119.554 119.800 0.007 0.000 2.389 48 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 48 Q C 1.806 177.810 176.000 0.007 0.000 0.944 48 Q CA 0.565 56.371 55.803 0.005 0.000 0.908 48 Q CB 0.217 28.956 28.738 0.002 0.000 1.002 48 Q HN 0.546 nan 8.270 nan 0.000 0.493 49 L N 0.061 121.291 121.223 0.011 0.000 2.509 49 L HA 0.023 4.363 4.340 0.000 0.000 0.222 49 L C 1.476 178.353 176.870 0.012 0.000 1.123 49 L CA 0.383 55.231 54.840 0.012 0.000 0.856 49 L CB 0.284 42.352 42.059 0.016 0.000 0.985 49 L HN 0.241 nan 8.230 nan 0.000 0.456 50 L N -0.845 120.385 121.223 0.012 0.000 2.585 50 L HA 0.157 4.497 4.340 0.000 0.000 0.226 50 L C 0.242 177.118 176.870 0.009 0.000 1.113 50 L CA -0.039 54.808 54.840 0.012 0.000 0.876 50 L CB 0.052 42.118 42.059 0.013 0.000 1.072 50 L HN 0.314 nan 8.230 nan 0.000 0.468 51 N N 0.414 119.118 118.700 0.007 0.000 2.861 51 N HA -0.130 4.610 4.740 0.000 0.000 0.247 51 N C -0.410 175.102 175.510 0.004 0.000 1.117 51 N CA 0.484 53.538 53.050 0.005 0.000 0.703 51 N CB -1.669 36.822 38.487 0.006 0.000 1.052 51 N HN 0.261 nan 8.380 nan 0.000 0.555 52 L N 0.645 121.870 121.223 0.004 0.000 2.312 52 L HA 0.261 4.601 4.340 0.000 0.000 0.281 52 L C 0.895 177.766 176.870 0.001 0.000 1.070 52 L CA -0.489 54.353 54.840 0.003 0.000 0.805 52 L CB 0.844 42.905 42.059 0.003 0.000 1.174 52 L HN -0.081 nan 8.230 nan 0.000 0.434 53 D N 3.175 123.576 120.400 0.001 0.000 2.470 53 D HA 0.100 4.740 4.640 0.000 0.000 0.226 53 D C 1.104 177.404 176.300 -0.001 0.000 1.196 53 D CA 0.067 54.066 54.000 -0.001 0.000 0.979 53 D CB 0.490 41.290 40.800 -0.001 0.000 1.059 53 D HN 0.403 nan 8.370 nan 0.000 0.515 54 L N 2.077 123.299 121.223 -0.002 0.000 2.551 54 L HA -0.152 4.188 4.340 0.000 0.000 0.230 54 L C 2.148 179.016 176.870 -0.004 0.000 1.163 54 L CA 0.620 55.458 54.840 -0.002 0.000 0.826 54 L CB -0.329 41.728 42.059 -0.003 0.000 0.943 54 L HN 0.377 nan 8.230 nan 0.000 0.452 55 A N -0.525 122.292 122.820 -0.004 0.000 1.968 55 A HA -0.175 4.145 4.320 0.000 0.000 0.217 55 A C 0.969 178.551 177.584 -0.004 0.000 1.169 55 A CA 0.453 52.488 52.037 -0.005 0.000 0.638 55 A CB -0.392 18.605 19.000 -0.004 0.000 0.812 55 A HN 0.372 nan 8.150 nan 0.000 0.446 56 D N 1.223 121.621 120.400 -0.003 0.000 2.451 56 D HA -0.004 4.637 4.640 0.000 0.000 0.254 56 D C 0.986 177.285 176.300 -0.002 0.000 1.204 56 D CA 0.555 54.554 54.000 -0.003 0.000 0.896 56 D CB 0.414 41.213 40.800 -0.002 0.000 1.136 56 D HN 0.450 nan 8.370 nan 0.000 0.499 57 D N 1.711 122.109 120.400 -0.003 0.000 2.362 57 D HA -0.239 4.401 4.640 0.000 0.000 0.215 57 D C 1.119 177.418 176.300 -0.001 0.000 0.978 57 D CA 0.749 54.747 54.000 -0.003 0.000 0.921 57 D CB 0.118 40.916 40.800 -0.003 0.000 0.895 57 D HN 0.269 nan 8.370 nan 0.000 0.494 58 S N -0.404 115.295 115.700 -0.001 0.000 2.444 58 S HA 0.109 4.579 4.470 0.000 0.000 0.223 58 S C 2.046 176.647 174.600 0.001 0.000 1.054 58 S CA -0.327 57.873 58.200 0.000 0.000 0.947 58 S CB -0.188 63.011 63.200 -0.001 0.000 0.850 58 S HN 0.191 nan 8.310 nan 0.000 0.527 59 L N 1.860 123.083 121.223 0.000 0.000 2.353 59 L HA -0.024 4.316 4.340 0.000 0.000 0.220 59 L C 2.552 179.424 176.870 0.002 0.000 1.133 59 L CA 0.872 55.712 54.840 0.000 0.000 0.798 59 L CB -0.460 41.599 42.059 -0.001 0.000 0.922 59 L HN 0.489 nan 8.230 nan 0.000 0.445 60 M N -0.231 119.370 119.600 0.002 0.000 2.106 60 M HA -0.233 4.247 4.480 0.000 0.000 0.259 60 M C 1.851 178.157 176.300 0.010 0.000 1.068 60 M CA 1.823 57.124 55.300 0.002 0.000 1.100 60 M CB 0.034 32.633 32.600 -0.002 0.000 1.351 60 M HN 0.168 nan 8.290 nan 0.000 0.404 61 E N -0.782 119.429 120.200 0.019 0.000 2.447 61 E HA -0.021 4.329 4.350 0.000 0.000 0.195 61 E C 1.815 178.448 176.600 0.055 0.000 1.028 61 E CA 0.687 57.115 56.400 0.046 0.000 0.876 61 E CB -0.109 29.622 29.700 0.052 0.000 0.885 61 E HN 0.522 nan 8.360 nan 0.000 0.500 62 T N 1.767 116.334 114.554 0.021 0.000 2.624 62 T HA -0.153 4.197 4.350 0.000 0.000 0.268 62 T C -0.935 173.761 174.700 -0.007 0.000 1.041 62 T CA 1.694 63.794 62.100 -0.001 0.000 1.159 62 T CB -1.050 67.812 68.868 -0.010 0.000 0.863 62 T HN 0.124 nan 8.240 nan 0.000 0.434 63 P HA -0.156 nan 4.420 nan 0.000 0.217 63 P C 1.060 178.378 177.300 0.029 0.000 1.148 63 P CA 1.352 64.454 63.100 0.003 0.000 0.834 63 P CB -0.035 31.676 31.700 0.017 0.000 0.783 64 H N -0.777 118.269 119.070 -0.041 0.000 2.384 64 H HA 0.112 4.668 4.556 0.000 0.000 0.300 64 H C 2.045 177.348 175.328 -0.041 0.000 1.057 64 H CA 1.299 57.327 56.048 -0.034 0.000 1.370 64 H CB -0.199 29.549 29.762 -0.022 0.000 1.417 64 H HN -0.130 nan 8.280 nan 0.000 0.527 65 R N -0.032 120.367 120.500 -0.169 0.000 2.080 65 R HA -0.088 4.252 4.340 0.000 0.000 0.236 65 R C 2.452 178.631 176.300 -0.202 0.000 1.137 65 R CA 1.876 57.845 56.100 -0.218 0.000 0.943 65 R CB -0.329 29.911 30.300 -0.101 0.000 0.846 65 R HN 0.363 nan 8.270 nan 0.000 0.431 66 I N 0.504 120.965 120.570 -0.181 0.000 2.208 66 I HA -0.286 3.884 4.170 0.000 0.000 0.245 66 I C 2.576 178.491 176.117 -0.336 0.000 1.097 66 I CA 1.337 62.471 61.300 -0.276 0.000 1.363 66 I CB -0.443 37.367 38.000 -0.316 0.000 1.051 66 I HN 0.237 nan 8.210 nan 0.000 0.413 67 A N 0.369 123.053 122.820 -0.227 0.000 1.972 67 A HA -0.222 4.098 4.320 0.000 0.000 0.219 67 A C 2.432 179.972 177.584 -0.073 0.000 1.169 67 A CA 1.513 53.477 52.037 -0.122 0.000 0.635 67 A CB -0.420 18.562 19.000 -0.031 0.000 0.810 67 A HN 0.291 nan 8.150 nan 0.000 0.446 68 K N -0.759 119.538 120.400 -0.171 0.000 2.031 68 K HA -0.064 4.256 4.320 0.000 0.000 0.205 68 K C 2.128 178.690 176.600 -0.062 0.000 1.049 68 K CA 1.382 57.578 56.287 -0.152 0.000 0.939 68 K CB -0.312 32.008 32.500 -0.300 0.000 0.717 68 K HN 0.525 nan 8.250 nan 0.000 0.438 69 M N 0.053 119.613 119.600 -0.067 0.000 2.082 69 M HA -0.248 4.232 4.480 0.000 0.000 0.258 69 M C 1.889 178.242 176.300 0.090 0.000 1.071 69 M CA 1.808 57.101 55.300 -0.012 0.000 1.103 69 M CB -0.280 32.318 32.600 -0.003 0.000 1.307 69 M HN 0.117 nan 8.290 nan 0.000 0.409 70 Y N -0.379 119.882 120.300 -0.066 0.000 2.274 70 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 70 Y C 2.305 178.297 175.900 0.154 0.000 1.145 70 Y CA 1.102 59.236 58.100 0.057 0.000 1.203 70 Y CB -1.024 37.565 38.460 0.215 0.000 0.984 70 Y HN 0.118 nan 8.280 nan 0.000 0.533 71 V N -0.797 119.255 119.914 0.231 0.000 2.581 71 V HA -0.064 4.056 4.120 0.000 0.000 0.240 71 V C 0.984 177.127 176.094 0.082 0.000 1.054 71 V CA 1.420 63.814 62.300 0.157 0.000 1.076 71 V CB -0.119 31.774 31.823 0.116 0.000 0.748 71 V HN 0.134 nan 8.190 nan 0.000 0.474 72 D N -0.368 120.056 120.400 0.039 0.000 2.388 72 D HA 0.198 4.838 4.640 0.000 0.000 0.221 72 D C 0.906 177.191 176.300 -0.026 0.000 1.133 72 D CA 0.226 54.229 54.000 0.005 0.000 0.831 72 D CB 0.851 41.648 40.800 -0.004 0.000 0.962 72 D HN 0.600 nan 8.370 nan 0.000 0.502 73 E N -0.194 119.980 120.200 -0.043 0.000 3.750 73 E HA 0.142 4.492 4.350 0.000 0.000 0.201 73 E C 1.632 178.134 176.600 -0.163 0.000 1.214 73 E CA -0.510 55.834 56.400 -0.094 0.000 0.812 73 E CB 0.179 29.821 29.700 -0.096 0.000 3.152 73 E HN -0.000 nan 8.360 nan 0.000 0.575 74 I N 0.294 120.701 120.570 -0.272 0.000 2.730 74 I HA -0.192 3.978 4.170 0.000 0.000 0.266 74 I C 0.576 176.389 176.117 -0.506 0.000 1.228 74 I CA 1.644 62.676 61.300 -0.446 0.000 1.445 74 I CB -0.061 37.552 38.000 -0.645 0.000 1.102 74 I HN 0.096 nan 8.210 nan 0.000 0.464 75 F N 0.914 120.755 119.950 -0.182 0.000 2.746 75 F HA 0.211 4.738 4.527 0.000 0.000 0.320 75 F C 2.437 178.097 175.800 -0.232 0.000 1.097 75 F CA 0.034 57.897 58.000 -0.228 0.000 1.195 75 F CB -0.507 38.363 39.000 -0.217 0.000 1.056 75 F HN 0.154 nan 8.300 nan 0.000 0.562 76 S N -0.200 115.466 115.700 -0.056 0.000 2.444 76 S HA -0.213 4.257 4.470 0.000 0.000 0.244 76 S C 2.240 176.677 174.600 -0.270 0.000 1.025 76 S CA 1.510 59.641 58.200 -0.116 0.000 0.995 76 S CB -1.103 62.034 63.200 -0.106 0.000 0.781 76 S HN 0.387 nan 8.310 nan 0.000 0.496 77 G N 0.644 109.183 108.800 -0.435 0.000 2.776 77 G HA2 0.188 4.148 3.960 0.000 0.000 0.209 77 G HA3 0.188 4.148 3.960 0.000 0.000 0.209 77 G C 1.183 175.530 174.900 -0.922 0.000 1.145 77 G CA 0.285 44.789 45.100 -0.993 0.000 0.791 77 G HN 0.554 nan 8.290 nan 0.000 0.530 78 L N -0.348 120.612 121.223 -0.440 0.000 2.313 78 L HA 0.142 4.482 4.340 0.000 0.000 0.214 78 L C 0.587 177.330 176.870 -0.211 0.000 1.119 78 L CA 0.220 54.886 54.840 -0.291 0.000 0.809 78 L CB 0.188 42.141 42.059 -0.177 0.000 0.933 78 L HN 0.089 nan 8.230 nan 0.000 0.449 79 D N -1.601 118.692 120.400 -0.178 0.000 2.392 79 D HA 0.072 4.712 4.640 0.000 0.000 0.228 79 D C 0.394 176.729 176.300 0.057 0.000 1.074 79 D CA -0.448 53.533 54.000 -0.030 0.000 0.838 79 D CB 0.754 41.553 40.800 -0.002 0.000 1.067 79 D HN -0.016 nan 8.370 nan 0.000 0.511 80 Y N 2.539 122.901 120.300 0.104 0.000 2.680 80 Y HA 0.044 4.594 4.550 0.000 0.000 0.303 80 Y C 2.146 178.121 175.900 0.124 0.000 1.166 80 Y CA 0.614 58.808 58.100 0.157 0.000 1.344 80 Y CB -0.129 38.297 38.460 -0.058 0.000 1.002 80 Y HN 0.599 nan 8.280 nan 0.000 0.537 81 A N -0.064 122.879 122.820 0.205 0.000 2.066 81 A HA -0.114 4.206 4.320 0.000 0.000 0.218 81 A C 1.857 179.530 177.584 0.149 0.000 1.157 81 A CA 1.192 53.314 52.037 0.142 0.000 0.670 81 A CB -0.230 18.824 19.000 0.090 0.000 0.804 81 A HN 0.381 nan 8.150 nan 0.000 0.453 82 N N -1.121 117.690 118.700 0.185 0.000 2.336 82 N HA 0.066 4.806 4.740 0.000 0.000 0.189 82 N C -0.166 175.490 175.510 0.243 0.000 1.113 82 N CA -0.170 52.984 53.050 0.173 0.000 0.858 82 N CB -0.046 38.512 38.487 0.117 0.000 0.970 82 N HN 0.454 nan 8.380 nan 0.000 0.471 83 F N 5.090 125.085 119.950 0.075 0.000 2.612 83 F HA 0.047 4.574 4.527 0.000 0.000 0.389 83 F C -1.481 174.243 175.800 -0.127 0.000 1.055 83 F CA -1.806 56.038 58.000 -0.260 0.000 1.232 83 F CB 0.264 39.067 39.000 -0.328 0.000 1.044 83 F HN 0.020 nan 8.300 nan 0.000 0.560 84 P HA -0.065 nan 4.420 nan 0.000 0.266 84 P C -1.384 175.734 177.300 -0.303 0.000 1.193 84 P CA -0.024 62.820 63.100 -0.427 0.000 0.770 84 P CB 0.381 31.796 31.700 -0.475 0.000 0.836 85 K N 3.021 123.346 120.400 -0.126 0.000 2.278 85 K HA 0.293 4.613 4.320 0.000 0.000 0.289 85 K C 0.409 176.976 176.600 -0.055 0.000 1.080 85 K CA -0.275 55.989 56.287 -0.039 0.000 0.934 85 K CB -0.201 32.290 32.500 -0.015 0.000 1.093 85 K HN 0.412 nan 8.250 nan 0.000 0.459 86 I N 2.370 122.928 120.570 -0.021 0.000 2.638 86 I HA 0.044 4.214 4.170 0.000 0.000 0.286 86 I C 0.734 176.855 176.117 0.007 0.000 1.088 86 I CA 0.132 61.423 61.300 -0.014 0.000 1.397 86 I CB 1.114 39.142 38.000 0.046 0.000 1.414 86 I HN 0.600 nan 8.210 nan 0.000 0.566 87 T N 5.393 119.946 114.554 -0.001 0.000 3.071 87 T HA 0.644 4.994 4.350 0.000 0.000 0.311 87 T C -0.862 173.844 174.700 0.011 0.000 1.042 87 T CA -0.816 61.289 62.100 0.008 0.000 1.028 87 T CB 0.783 69.653 68.868 0.004 0.000 1.068 87 T HN 0.382 nan 8.240 nan 0.000 0.451 88 L N 3.239 124.474 121.223 0.019 0.000 2.304 88 L HA 0.778 5.118 4.340 0.000 0.000 0.268 88 L C -0.412 176.475 176.870 0.029 0.000 1.010 88 L CA -1.589 53.267 54.840 0.027 0.000 0.813 88 L CB 1.827 43.905 42.059 0.031 0.000 1.315 88 L HN 0.617 nan 8.230 nan 0.000 0.445 89 I N 0.290 120.882 120.570 0.037 0.000 2.548 89 I HA 0.171 4.341 4.170 0.000 0.000 0.287 89 I C -0.179 175.961 176.117 0.039 0.000 1.103 89 I CA -0.476 60.844 61.300 0.034 0.000 1.049 89 I CB 2.291 40.311 38.000 0.034 0.000 1.232 89 I HN 0.676 nan 8.210 nan 0.000 0.429 90 E N 3.706 123.926 120.200 0.032 0.000 2.641 90 E HA -0.207 4.143 4.350 0.000 0.000 0.272 90 E C 0.054 176.675 176.600 0.034 0.000 0.990 90 E CA 0.408 56.827 56.400 0.031 0.000 0.971 90 E CB 0.470 30.184 29.700 0.023 0.000 0.967 90 E HN 0.440 nan 8.360 nan 0.000 0.464 91 N N 3.147 121.868 118.700 0.034 0.000 3.034 91 N HA 0.026 4.766 4.740 0.000 0.000 0.265 91 N C -0.177 175.344 175.510 0.019 0.000 1.166 91 N CA 0.140 53.208 53.050 0.031 0.000 1.081 91 N CB 0.315 38.822 38.487 0.033 0.000 1.378 91 N HN 0.328 nan 8.380 nan 0.000 0.520 92 K N 1.278 121.689 120.400 0.017 0.000 2.365 92 K HA 0.068 4.388 4.320 0.000 0.000 0.197 92 K C 0.769 177.374 176.600 0.009 0.000 1.042 92 K CA 0.817 57.112 56.287 0.012 0.000 0.987 92 K CB 0.210 32.718 32.500 0.012 0.000 0.779 92 K HN 0.410 nan 8.250 nan 0.000 0.484 93 M N 0.673 120.279 119.600 0.010 0.000 2.618 93 M HA 0.062 4.542 4.480 0.000 0.000 0.240 93 M C -0.339 175.962 176.300 0.001 0.000 1.123 93 M CA 0.501 55.804 55.300 0.006 0.000 1.060 93 M CB -0.127 32.477 32.600 0.007 0.000 1.535 93 M HN -0.180 nan 8.290 nan 0.000 0.507 94 K N -0.028 120.372 120.400 0.001 0.000 3.177 94 K HA -0.123 4.197 4.320 0.000 0.000 0.266 94 K C -0.965 175.626 176.600 -0.014 0.000 0.937 94 K CA 0.202 56.486 56.287 -0.005 0.000 0.702 94 K CB -2.343 30.154 32.500 -0.006 0.000 1.365 94 K HN 0.225 nan 8.250 nan 0.000 0.466 95 V N 1.978 121.881 119.914 -0.018 0.000 2.420 95 V HA -0.041 4.079 4.120 0.000 0.000 0.274 95 V C 1.280 177.343 176.094 -0.052 0.000 1.003 95 V CA 0.699 62.979 62.300 -0.033 0.000 1.092 95 V CB 0.361 32.160 31.823 -0.040 0.000 1.002 95 V HN 0.465 nan 8.190 nan 0.000 0.473 96 D N 2.635 123.006 120.400 -0.047 0.000 2.525 96 D HA 0.147 4.787 4.640 0.000 0.000 0.229 96 D C 0.240 176.500 176.300 -0.067 0.000 1.202 96 D CA -0.286 53.680 54.000 -0.056 0.000 0.828 96 D CB 0.692 41.467 40.800 -0.043 0.000 1.008 96 D HN 0.457 nan 8.370 nan 0.000 0.493 97 E N 0.634 120.792 120.200 -0.071 0.000 2.320 97 E HA 0.352 4.702 4.350 0.000 0.000 0.264 97 E C 0.356 176.906 176.600 -0.084 0.000 0.923 97 E CA -0.896 55.468 56.400 -0.060 0.000 0.796 97 E CB 2.168 31.850 29.700 -0.030 0.000 1.262 97 E HN 0.273 nan 8.360 nan 0.000 0.428 98 M N -0.516 119.063 119.600 -0.035 0.000 2.233 98 M HA 0.395 4.875 4.480 0.000 0.000 0.350 98 M C -0.497 175.793 176.300 -0.017 0.000 1.176 98 M CA -0.532 54.763 55.300 -0.008 0.000 1.150 98 M CB 0.509 33.228 32.600 0.199 0.000 1.530 98 M HN -0.061 nan 8.290 nan 0.000 0.459 99 V N 2.982 122.833 119.914 -0.105 0.000 2.394 99 V HA 0.467 4.588 4.120 0.000 0.000 0.282 99 V C -0.058 176.131 176.094 0.158 0.000 1.031 99 V CA -0.373 61.929 62.300 0.002 0.000 0.881 99 V CB 1.542 33.349 31.823 -0.027 0.000 0.982 99 V HN 1.021 nan 8.190 nan 0.000 0.451 100 T N 4.267 118.917 114.554 0.160 0.000 2.824 100 T HA 0.572 4.922 4.350 0.000 0.000 0.282 100 T C -0.539 174.250 174.700 0.149 0.000 0.993 100 T CA -0.400 61.811 62.100 0.185 0.000 0.967 100 T CB 1.714 70.699 68.868 0.195 0.000 0.960 100 T HN 0.336 nan 8.240 nan 0.000 0.441 101 V N 5.093 125.094 119.914 0.145 0.000 2.384 101 V HA 0.586 4.707 4.120 0.000 0.000 0.287 101 V C 0.288 176.439 176.094 0.095 0.000 1.020 101 V CA -0.972 61.390 62.300 0.104 0.000 0.850 101 V CB 1.191 33.066 31.823 0.087 0.000 0.987 101 V HN 0.842 nan 8.190 nan 0.000 0.436 102 R N 2.230 122.778 120.500 0.080 0.000 2.902 102 R HA 0.569 4.909 4.340 0.000 0.000 0.258 102 R C -0.669 175.661 176.300 0.050 0.000 1.071 102 R CA -0.758 55.386 56.100 0.074 0.000 1.024 102 R CB 1.020 31.383 30.300 0.105 0.000 1.184 102 R HN 0.612 nan 8.270 nan 0.000 0.492 103 D N 0.782 121.206 120.400 0.039 0.000 2.686 103 D HA -0.165 4.475 4.640 0.000 0.000 0.235 103 D C -0.283 176.023 176.300 0.010 0.000 1.160 103 D CA 0.994 55.003 54.000 0.016 0.000 0.645 103 D CB -0.831 39.974 40.800 0.009 0.000 1.039 103 D HN 0.461 nan 8.370 nan 0.000 0.423 104 I N 0.792 121.372 120.570 0.018 0.000 2.556 104 I HA -0.035 4.135 4.170 0.000 0.000 0.284 104 I C 1.311 177.432 176.117 0.006 0.000 1.114 104 I CA 0.287 61.596 61.300 0.015 0.000 1.418 104 I CB 0.702 38.717 38.000 0.025 0.000 1.394 104 I HN -0.176 nan 8.210 nan 0.000 0.552 105 T N 7.909 122.462 114.554 -0.001 0.000 2.799 105 T HA 0.284 4.634 4.350 0.000 0.000 0.296 105 T C -0.226 174.471 174.700 -0.004 0.000 0.947 105 T CA -0.047 62.048 62.100 -0.008 0.000 1.141 105 T CB 0.249 69.109 68.868 -0.013 0.000 0.891 105 T HN 0.333 nan 8.240 nan 0.000 0.533 106 L N 4.954 126.173 121.223 -0.007 0.000 2.372 106 L HA 0.526 4.866 4.340 0.000 0.000 0.273 106 L C -0.134 176.723 176.870 -0.021 0.000 0.989 106 L CA -0.583 54.254 54.840 -0.006 0.000 0.841 106 L CB 1.328 43.390 42.059 0.005 0.000 1.225 106 L HN 0.701 nan 8.230 nan 0.000 0.414 107 T N 0.694 115.229 114.554 -0.031 0.000 2.770 107 T HA 0.641 4.991 4.350 0.000 0.000 0.283 107 T C -0.310 174.352 174.700 -0.062 0.000 0.988 107 T CA -0.539 61.532 62.100 -0.048 0.000 0.957 107 T CB 1.685 70.518 68.868 -0.057 0.000 0.930 107 T HN 0.487 nan 8.240 nan 0.000 0.443 108 S N 1.689 117.348 115.700 -0.068 0.000 2.732 108 S HA 0.854 5.324 4.470 0.000 0.000 0.293 108 S C -1.112 173.437 174.600 -0.086 0.000 1.159 108 S CA -0.679 57.477 58.200 -0.074 0.000 0.847 108 S CB 1.750 64.920 63.200 -0.050 0.000 1.169 108 S HN 0.911 nan 8.310 nan 0.000 0.501 109 T N 1.324 115.835 114.554 -0.073 0.000 2.886 109 T HA 0.438 4.788 4.350 0.000 0.000 0.292 109 T C -0.244 174.460 174.700 0.007 0.000 1.012 109 T CA -0.626 61.434 62.100 -0.067 0.000 0.982 109 T CB 0.447 69.207 68.868 -0.180 0.000 1.018 109 T HN 0.940 nan 8.240 nan 0.000 0.451 110 C N 2.501 121.856 119.300 0.092 0.000 2.514 110 C HA 0.459 4.919 4.460 0.000 0.000 0.392 110 C C 1.643 176.749 174.990 0.194 0.000 1.294 110 C CA -0.658 58.484 59.018 0.208 0.000 1.957 110 C CB -0.617 27.337 27.740 0.356 0.000 2.541 110 C HN 1.087 nan 8.230 nan 0.000 0.569 111 E N 0.771 121.056 120.200 0.140 0.000 2.526 111 E HA -0.117 4.233 4.350 0.000 0.000 0.198 111 E C 0.477 177.093 176.600 0.026 0.000 1.091 111 E CA 0.941 57.373 56.400 0.054 0.000 0.880 111 E CB -0.341 29.309 29.700 -0.084 0.000 0.873 111 E HN 0.959 nan 8.360 nan 0.000 0.527 112 H N -0.908 118.241 119.070 0.131 0.000 2.639 112 H HA 0.222 4.778 4.556 0.000 0.000 0.267 112 H C 0.842 176.043 175.328 -0.211 0.000 0.958 112 H CA 0.736 56.758 56.048 -0.042 0.000 1.221 112 H CB 0.560 30.271 29.762 -0.085 0.000 1.446 112 H HN 0.261 nan 8.280 nan 0.000 0.512 113 H N -1.801 117.471 119.070 0.336 0.000 3.680 113 H HA 0.091 4.648 4.556 0.000 0.000 0.260 113 H C -0.256 175.301 175.328 0.382 0.000 1.183 113 H CA -0.038 56.176 56.048 0.277 0.000 1.159 113 H CB 0.745 30.637 29.762 0.217 0.000 1.567 113 H HN 0.100 nan 8.280 nan 0.000 0.648 114 F N 1.207 121.276 119.950 0.198 0.000 3.039 114 F HA -0.219 4.308 4.527 0.000 0.000 0.287 114 F C -0.314 175.570 175.800 0.140 0.000 0.956 114 F CA 0.171 58.260 58.000 0.148 0.000 0.971 114 F CB -1.790 37.285 39.000 0.125 0.000 0.943 114 F HN -0.171 nan 8.300 nan 0.000 0.766 115 V N -0.900 119.163 119.914 0.248 0.000 2.960 115 V HA 0.496 4.616 4.120 0.000 0.000 0.315 115 V C 0.719 176.871 176.094 0.097 0.000 1.087 115 V CA -0.991 61.410 62.300 0.167 0.000 0.982 115 V CB 2.130 34.066 31.823 0.190 0.000 1.039 115 V HN 0.163 nan 8.190 nan 0.000 0.437 116 T N 3.680 118.271 114.554 0.063 0.000 2.939 116 T HA 0.316 4.666 4.350 0.000 0.000 0.319 116 T C -0.209 174.551 174.700 0.101 0.000 1.082 116 T CA 0.709 62.834 62.100 0.042 0.000 1.133 116 T CB -0.070 68.781 68.868 -0.028 0.000 1.019 116 T HN 0.409 nan 8.240 nan 0.000 0.548 117 I N 2.296 122.872 120.570 0.011 0.000 2.497 117 I HA 0.256 4.426 4.170 0.000 0.000 0.284 117 I C -0.740 175.349 176.117 -0.047 0.000 1.060 117 I CA -0.777 60.457 61.300 -0.110 0.000 1.071 117 I CB 1.926 39.772 38.000 -0.257 0.000 1.216 117 I HN 0.529 nan 8.210 nan 0.000 0.442 118 D N 4.875 125.278 120.400 0.004 0.000 2.303 118 D HA 0.749 5.389 4.640 0.000 0.000 0.236 118 D C -0.215 176.072 176.300 -0.021 0.000 1.068 118 D CA 0.089 54.107 54.000 0.029 0.000 0.830 118 D CB 1.701 42.587 40.800 0.142 0.000 1.109 118 D HN 0.722 nan 8.370 nan 0.000 0.496 119 G N 1.823 110.610 108.800 -0.023 0.000 2.559 119 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 119 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 119 G C -1.421 173.470 174.900 -0.015 0.000 1.424 119 G CA -0.778 44.309 45.100 -0.022 0.000 0.786 119 G HN 0.309 nan 8.290 nan 0.000 0.485 120 K N -0.856 119.537 120.400 -0.012 0.000 2.340 120 K HA 0.895 5.215 4.320 0.000 0.000 0.244 120 K C -0.446 176.156 176.600 0.004 0.000 0.973 120 K CA -0.230 56.053 56.287 -0.007 0.000 0.828 120 K CB 2.248 34.738 32.500 -0.017 0.000 1.226 120 K HN 1.011 nan 8.250 nan 0.000 0.437 121 A N 0.745 123.574 122.820 0.014 0.000 2.449 121 A HA 0.733 5.053 4.320 0.000 0.000 0.302 121 A C -1.176 176.431 177.584 0.039 0.000 1.048 121 A CA -0.634 51.419 52.037 0.028 0.000 0.708 121 A CB 1.444 20.465 19.000 0.035 0.000 1.274 121 A HN 0.525 nan 8.150 nan 0.000 0.410 122 T N 1.278 115.866 114.554 0.056 0.000 2.807 122 T HA 0.599 4.949 4.350 0.000 0.000 0.279 122 T C -0.821 173.969 174.700 0.149 0.000 0.993 122 T CA -0.357 61.795 62.100 0.086 0.000 0.970 122 T CB 1.305 70.201 68.868 0.046 0.000 0.950 122 T HN 0.566 nan 8.240 nan 0.000 0.441 123 V N 2.206 122.199 119.914 0.132 0.000 2.656 123 V HA 0.902 5.023 4.120 0.000 0.000 0.307 123 V C -0.423 175.747 176.094 0.126 0.000 1.051 123 V CA -0.741 61.616 62.300 0.095 0.000 0.893 123 V CB 1.740 33.585 31.823 0.037 0.000 0.999 123 V HN 1.117 nan 8.190 nan 0.000 0.426 124 A N 4.393 127.229 122.820 0.028 0.000 2.515 124 A HA 1.003 5.323 4.320 0.000 0.000 0.298 124 A C -1.520 176.121 177.584 0.095 0.000 1.059 124 A CA -0.525 51.570 52.037 0.097 0.000 0.698 124 A CB 1.928 20.988 19.000 0.101 0.000 1.289 124 A HN 1.382 nan 8.150 nan 0.000 0.404 125 Y N -0.844 119.502 120.300 0.077 0.000 2.655 125 Y HA 0.810 5.361 4.550 0.000 0.000 0.336 125 Y C -1.418 174.609 175.900 0.211 0.000 1.154 125 Y CA -2.158 56.051 58.100 0.183 0.000 1.055 125 Y CB 0.880 39.391 38.460 0.086 0.000 1.295 125 Y HN 0.478 nan 8.280 nan 0.000 0.465 126 I N 3.154 123.704 120.570 -0.032 0.000 2.359 126 I HA 0.379 4.549 4.170 0.000 0.000 0.284 126 I C -2.570 173.428 176.117 -0.198 0.000 1.018 126 I CA -2.149 59.029 61.300 -0.203 0.000 1.173 126 I CB 1.596 39.526 38.000 -0.116 0.000 1.326 126 I HN 0.363 nan 8.210 nan 0.000 0.462 127 P HA -0.023 nan 4.420 nan 0.000 0.258 127 P C 0.030 177.326 177.300 -0.006 0.000 1.172 127 P CA 0.344 63.385 63.100 -0.098 0.000 0.762 127 P CB 0.923 32.550 31.700 -0.122 0.000 0.764 128 K N 2.976 123.413 120.400 0.062 0.000 2.530 128 K HA 0.039 4.359 4.320 0.000 0.000 0.218 128 K C 0.720 177.342 176.600 0.037 0.000 1.064 128 K CA 0.294 56.603 56.287 0.038 0.000 1.084 128 K CB 0.018 32.547 32.500 0.048 0.000 1.392 128 K HN 0.253 nan 8.250 nan 0.000 0.465 129 D N 0.371 120.799 120.400 0.047 0.000 2.367 129 D HA 0.037 4.677 4.640 0.000 0.000 0.207 129 D C -0.093 176.237 176.300 0.050 0.000 1.034 129 D CA 0.306 54.330 54.000 0.039 0.000 0.861 129 D CB 0.844 41.663 40.800 0.031 0.000 0.943 129 D HN 0.240 nan 8.370 nan 0.000 0.515 130 S N -0.583 115.164 115.700 0.077 0.000 2.556 130 S HA 0.553 5.024 4.470 0.000 0.000 0.271 130 S C -0.774 173.917 174.600 0.151 0.000 1.135 130 S CA -0.867 57.387 58.200 0.089 0.000 0.858 130 S CB 2.638 65.881 63.200 0.071 0.000 1.114 130 S HN -0.174 nan 8.310 nan 0.000 0.468 131 V N 2.743 122.741 119.914 0.139 0.000 2.350 131 V HA 0.390 4.511 4.120 0.000 0.000 0.285 131 V C 0.035 176.214 176.094 0.141 0.000 1.014 131 V CA -0.699 61.726 62.300 0.209 0.000 0.831 131 V CB 0.839 32.754 31.823 0.154 0.000 1.000 131 V HN 0.865 nan 8.190 nan 0.000 0.433 132 I N 3.298 123.926 120.570 0.096 0.000 2.813 132 I HA 0.160 4.330 4.170 0.000 0.000 0.287 132 I C 1.353 177.484 176.117 0.024 0.000 1.196 132 I CA 0.426 61.720 61.300 -0.011 0.000 1.421 132 I CB 0.641 38.546 38.000 -0.158 0.000 1.365 132 I HN 0.718 nan 8.210 nan 0.000 0.591 133 G N 5.495 114.299 108.800 0.006 0.000 2.356 133 G HA2 0.282 4.242 3.960 0.000 0.000 0.273 133 G HA3 0.282 4.242 3.960 0.000 0.000 0.273 133 G C 1.006 175.909 174.900 0.004 0.000 1.213 133 G CA -0.503 44.606 45.100 0.014 0.000 0.955 133 G HN 0.730 nan 8.290 nan 0.000 0.454 134 L N 2.457 123.697 121.223 0.027 0.000 2.113 134 L HA -0.343 3.998 4.340 0.000 0.000 0.221 134 L C 3.152 180.025 176.870 0.005 0.000 1.084 134 L CA 2.192 57.049 54.840 0.028 0.000 0.787 134 L CB -0.523 41.561 42.059 0.042 0.000 0.893 134 L HN 0.701 nan 8.230 nan 0.000 0.440 135 S N -1.276 114.422 115.700 -0.004 0.000 2.423 135 S HA -0.099 4.371 4.470 0.000 0.000 0.231 135 S C 1.847 176.427 174.600 -0.034 0.000 1.014 135 S CA 0.460 58.651 58.200 -0.014 0.000 0.965 135 S CB -0.166 63.026 63.200 -0.015 0.000 0.785 135 S HN 0.314 nan 8.310 nan 0.000 0.495 136 K N 1.705 122.077 120.400 -0.046 0.000 2.147 136 K HA 0.124 4.444 4.320 0.000 0.000 0.205 136 K C 1.961 178.515 176.600 -0.075 0.000 1.049 136 K CA 0.945 57.185 56.287 -0.078 0.000 0.936 136 K CB -0.748 31.703 32.500 -0.082 0.000 0.722 136 K HN 0.517 nan 8.250 nan 0.000 0.446 137 I N 1.638 122.174 120.570 -0.056 0.000 2.179 137 I HA -0.309 3.861 4.170 0.000 0.000 0.242 137 I C 2.040 178.149 176.117 -0.013 0.000 1.088 137 I CA 1.079 62.353 61.300 -0.044 0.000 1.357 137 I CB -0.458 37.520 38.000 -0.036 0.000 1.051 137 I HN 0.200 nan 8.210 nan 0.000 0.409 138 N N 1.287 119.980 118.700 -0.011 0.000 2.025 138 N HA -0.192 4.549 4.740 0.000 0.000 0.194 138 N C 1.939 177.446 175.510 -0.004 0.000 1.044 138 N CA 1.521 54.571 53.050 -0.001 0.000 0.851 138 N CB -0.398 38.085 38.487 -0.006 0.000 1.036 138 N HN 0.395 nan 8.380 nan 0.000 0.422 139 R N 1.048 121.528 120.500 -0.034 0.000 2.122 139 R HA -0.116 4.224 4.340 0.000 0.000 0.236 139 R C 2.459 178.740 176.300 -0.032 0.000 1.129 139 R CA 1.276 57.343 56.100 -0.056 0.000 0.925 139 R CB -0.903 29.327 30.300 -0.117 0.000 0.850 139 R HN 0.290 nan 8.270 nan 0.000 0.431 140 I N 0.848 121.381 120.570 -0.061 0.000 2.236 140 I HA -0.305 3.865 4.170 0.000 0.000 0.249 140 I C 2.498 178.771 176.117 0.260 0.000 1.102 140 I CA 1.317 62.641 61.300 0.040 0.000 1.365 140 I CB -0.416 37.614 38.000 0.050 0.000 1.051 140 I HN 0.025 nan 8.210 nan 0.000 0.420 141 V N 0.155 120.163 119.914 0.158 0.000 2.270 141 V HA -0.264 3.857 4.120 0.000 0.000 0.245 141 V C 2.511 178.710 176.094 0.176 0.000 1.043 141 V CA 1.690 64.095 62.300 0.174 0.000 1.014 141 V CB -0.592 31.282 31.823 0.087 0.000 0.645 141 V HN 0.430 nan 8.190 nan 0.000 0.447 142 Q N -1.027 118.831 119.800 0.095 0.000 2.181 142 Q HA -0.214 4.127 4.340 0.000 0.000 0.205 142 Q C 2.031 178.045 176.000 0.024 0.000 0.980 142 Q CA 1.834 57.662 55.803 0.042 0.000 0.862 142 Q CB -0.583 28.157 28.738 0.003 0.000 0.905 142 Q HN 0.703 nan 8.270 nan 0.000 0.429 143 F N 0.336 120.226 119.950 -0.100 0.000 2.046 143 F HA -0.247 4.280 4.527 0.000 0.000 0.297 143 F C 1.720 177.350 175.800 -0.282 0.000 1.123 143 F CA 1.506 59.355 58.000 -0.250 0.000 1.199 143 F CB -0.422 38.335 39.000 -0.404 0.000 0.972 143 F HN -0.025 nan 8.300 nan 0.000 0.474 144 F N 0.289 120.325 119.950 0.142 0.000 2.502 144 F HA 0.063 4.590 4.527 0.000 0.000 0.298 144 F C 2.375 178.137 175.800 -0.062 0.000 1.111 144 F CA 0.693 58.707 58.000 0.024 0.000 1.445 144 F CB -1.109 37.999 39.000 0.180 0.000 1.081 144 F HN 0.103 nan 8.300 nan 0.000 0.558 145 A N -0.786 122.081 122.820 0.079 0.000 1.929 145 A HA -0.091 4.229 4.320 0.000 0.000 0.216 145 A C 1.430 178.980 177.584 -0.056 0.000 1.176 145 A CA 0.696 52.745 52.037 0.020 0.000 0.628 145 A CB -0.395 18.612 19.000 0.012 0.000 0.816 145 A HN 0.160 nan 8.150 nan 0.000 0.444 146 Q N 1.126 120.844 119.800 -0.137 0.000 2.815 146 Q HA 0.357 4.697 4.340 0.000 0.000 0.235 146 Q C -0.711 175.223 176.000 -0.109 0.000 1.354 146 Q CA 0.478 56.187 55.803 -0.157 0.000 0.953 146 Q CB -0.259 28.350 28.738 -0.215 0.000 1.613 146 Q HN 0.551 nan 8.270 nan 0.000 0.572 147 R N 0.757 121.266 120.500 0.013 0.000 2.753 147 R HA 0.305 4.645 4.340 0.000 0.000 0.272 147 R C -2.993 173.340 176.300 0.054 0.000 1.034 147 R CA -1.925 54.211 56.100 0.060 0.000 0.869 147 R CB 1.134 31.382 30.300 -0.086 0.000 1.264 147 R HN 0.072 nan 8.270 nan 0.000 0.481 148 P HA 0.039 nan 4.420 nan 0.000 0.269 148 P C -0.831 176.423 177.300 -0.077 0.000 1.252 148 P CA 0.197 63.177 63.100 -0.200 0.000 0.780 148 P CB 0.664 32.076 31.700 -0.479 0.000 0.829 149 Q N 1.580 121.382 119.800 0.003 0.000 2.418 149 Q HA 0.646 4.987 4.340 0.000 0.000 0.276 149 Q C -0.781 175.294 176.000 0.125 0.000 1.081 149 Q CA -0.938 54.897 55.803 0.053 0.000 0.864 149 Q CB 2.275 31.049 28.738 0.059 0.000 1.384 149 Q HN 0.076 nan 8.270 nan 0.000 0.467 150 V N 1.367 121.361 119.914 0.134 0.000 2.569 150 V HA 0.124 4.245 4.120 0.000 0.000 0.301 150 V C 1.026 177.207 176.094 0.146 0.000 1.044 150 V CA -0.437 61.973 62.300 0.183 0.000 0.874 150 V CB 1.697 33.619 31.823 0.165 0.000 1.002 150 V HN 0.782 nan 8.190 nan 0.000 0.424 151 Q N 2.437 122.347 119.800 0.184 0.000 2.077 151 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 151 Q C 1.619 177.675 176.000 0.093 0.000 0.989 151 Q CA 2.656 58.548 55.803 0.148 0.000 0.853 151 Q CB 0.250 29.116 28.738 0.213 0.000 0.907 151 Q HN 0.894 nan 8.270 nan 0.000 0.418 152 E N -0.020 120.227 120.200 0.078 0.000 2.070 152 E HA -0.233 4.117 4.350 0.000 0.000 0.197 152 E C 1.919 178.545 176.600 0.044 0.000 1.004 152 E CA 1.541 57.972 56.400 0.052 0.000 0.805 152 E CB -0.210 29.515 29.700 0.043 0.000 0.744 152 E HN 0.251 nan 8.360 nan 0.000 0.451 153 R N 0.371 120.903 120.500 0.053 0.000 2.090 153 R HA -0.081 4.259 4.340 0.000 0.000 0.228 153 R C 2.193 178.512 176.300 0.031 0.000 1.110 153 R CA 0.707 56.831 56.100 0.041 0.000 0.973 153 R CB -0.227 30.105 30.300 0.053 0.000 0.869 153 R HN 0.217 nan 8.270 nan 0.000 0.440 154 L N 1.257 122.511 121.223 0.051 0.000 2.079 154 L HA -0.133 4.207 4.340 0.000 0.000 0.210 154 L C 1.733 178.607 176.870 0.007 0.000 1.081 154 L CA 2.091 56.962 54.840 0.051 0.000 0.752 154 L CB -0.831 41.272 42.059 0.073 0.000 0.896 154 L HN 0.138 nan 8.230 nan 0.000 0.433 155 T N -0.713 113.847 114.554 0.011 0.000 2.708 155 T HA -0.161 4.189 4.350 0.000 0.000 0.266 155 T C 1.818 176.491 174.700 -0.046 0.000 1.037 155 T CA 1.422 63.519 62.100 -0.006 0.000 1.146 155 T CB -0.198 68.679 68.868 0.015 0.000 0.865 155 T HN 0.412 nan 8.240 nan 0.000 0.435 156 Q N 1.258 121.031 119.800 -0.044 0.000 2.050 156 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 156 Q C 2.509 178.433 176.000 -0.128 0.000 0.980 156 Q CA 1.392 57.158 55.803 -0.062 0.000 0.840 156 Q CB -0.409 28.309 28.738 -0.033 0.000 0.898 156 Q HN 0.675 nan 8.270 nan 0.000 0.424 157 Q N 0.336 120.024 119.800 -0.186 0.000 2.002 157 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 157 Q C 2.316 177.956 176.000 -0.601 0.000 0.988 157 Q CA 1.361 56.917 55.803 -0.411 0.000 0.843 157 Q CB -0.346 28.088 28.738 -0.507 0.000 0.908 157 Q HN 0.367 nan 8.270 nan 0.000 0.420 158 I N 0.616 120.889 120.570 -0.495 0.000 2.145 158 I HA -0.320 3.851 4.170 0.000 0.000 0.244 158 I C 2.430 178.443 176.117 -0.175 0.000 1.075 158 I CA 0.912 62.029 61.300 -0.304 0.000 1.332 158 I CB -0.439 37.504 38.000 -0.096 0.000 1.033 158 I HN 0.239 nan 8.210 nan 0.000 0.410 159 L N 1.204 122.344 121.223 -0.137 0.000 1.970 159 L HA -0.218 4.122 4.340 0.000 0.000 0.212 159 L C 2.350 179.174 176.870 -0.075 0.000 1.071 159 L CA 2.008 56.793 54.840 -0.092 0.000 0.751 159 L CB -0.570 41.443 42.059 -0.077 0.000 0.889 159 L HN 0.130 nan 8.230 nan 0.000 0.432 160 I N -0.345 120.173 120.570 -0.088 0.000 2.315 160 I HA -0.258 3.912 4.170 0.000 0.000 0.248 160 I C 2.613 178.708 176.117 -0.037 0.000 1.117 160 I CA 0.975 62.242 61.300 -0.056 0.000 1.404 160 I CB -0.776 37.191 38.000 -0.055 0.000 1.071 160 I HN 0.432 nan 8.210 nan 0.000 0.419 161 A N 1.497 124.279 122.820 -0.063 0.000 1.851 161 A HA -0.194 4.126 4.320 0.000 0.000 0.216 161 A C 2.316 179.935 177.584 0.059 0.000 1.195 161 A CA 1.559 53.624 52.037 0.047 0.000 0.622 161 A CB -0.957 18.102 19.000 0.098 0.000 0.831 161 A HN 0.357 nan 8.150 nan 0.000 0.444 162 L N -0.949 120.282 121.223 0.013 0.000 2.012 162 L HA -0.287 4.053 4.340 0.000 0.000 0.210 162 L C 2.974 179.838 176.870 -0.010 0.000 1.073 162 L CA 1.796 56.628 54.840 -0.014 0.000 0.748 162 L CB -0.767 41.257 42.059 -0.059 0.000 0.891 162 L HN 0.524 nan 8.230 nan 0.000 0.431 163 Q N -0.457 119.341 119.800 -0.003 0.000 1.998 163 Q HA -0.244 4.096 4.340 0.000 0.000 0.209 163 Q C 2.146 178.157 176.000 0.018 0.000 1.002 163 Q CA 2.603 58.415 55.803 0.016 0.000 0.858 163 Q CB -0.530 28.214 28.738 0.010 0.000 0.932 163 Q HN 0.483 nan 8.270 nan 0.000 0.416 164 T N 1.817 116.378 114.554 0.013 0.000 2.592 164 T HA -0.217 4.133 4.350 0.000 0.000 0.267 164 T C 1.868 176.580 174.700 0.020 0.000 1.060 164 T CA 1.711 63.818 62.100 0.012 0.000 1.167 164 T CB -0.470 68.403 68.868 0.008 0.000 0.863 164 T HN 0.199 nan 8.240 nan 0.000 0.431 165 L N -0.053 121.191 121.223 0.035 0.000 2.201 165 L HA 0.063 4.403 4.340 0.000 0.000 0.212 165 L C 2.325 179.209 176.870 0.023 0.000 1.105 165 L CA 0.833 55.698 54.840 0.041 0.000 0.775 165 L CB -0.484 41.619 42.059 0.074 0.000 0.913 165 L HN 0.225 nan 8.230 nan 0.000 0.440 166 L N -0.418 120.814 121.223 0.015 0.000 2.446 166 L HA 0.181 4.521 4.340 0.000 0.000 0.219 166 L C 1.249 178.152 176.870 0.056 0.000 1.116 166 L CA 0.371 55.230 54.840 0.031 0.000 0.844 166 L CB -0.280 41.794 42.059 0.026 0.000 0.970 166 L HN 0.422 nan 8.230 nan 0.000 0.457 167 G N 1.330 110.154 108.800 0.041 0.000 2.314 167 G HA2 -0.233 3.728 3.960 0.000 0.000 0.292 167 G HA3 -0.233 3.728 3.960 0.000 0.000 0.292 167 G C -0.040 174.888 174.900 0.046 0.000 1.059 167 G CA 0.494 45.616 45.100 0.036 0.000 0.982 167 G HN 0.317 nan 8.290 nan 0.000 0.505 168 T N -1.122 113.464 114.554 0.054 0.000 2.830 168 T HA 0.457 4.807 4.350 0.000 0.000 0.322 168 T C 0.381 175.116 174.700 0.059 0.000 1.501 168 T CA -0.733 61.404 62.100 0.062 0.000 1.036 168 T CB 1.426 70.356 68.868 0.103 0.000 1.379 168 T HN 0.012 nan 8.240 nan 0.000 0.493 169 N N 0.813 119.544 118.700 0.052 0.000 2.205 169 N HA 0.062 4.802 4.740 0.000 0.000 0.201 169 N C -0.288 175.276 175.510 0.090 0.000 1.128 169 N CA 0.000 53.081 53.050 0.051 0.000 0.867 169 N CB 0.315 38.818 38.487 0.027 0.000 0.996 169 N HN 0.386 nan 8.380 nan 0.000 0.503 170 N N 1.320 120.087 118.700 0.112 0.000 3.298 170 N HA 0.146 4.886 4.740 0.000 0.000 0.292 170 N C -0.689 175.074 175.510 0.422 0.000 1.271 170 N CA 0.179 53.340 53.050 0.184 0.000 1.184 170 N CB 0.875 39.371 38.487 0.015 0.000 1.452 170 N HN -0.119 nan 8.380 nan 0.000 0.534 171 V N -0.240 119.880 119.914 0.344 0.000 3.007 171 V HA 0.869 4.989 4.120 0.000 0.000 0.311 171 V C -0.557 175.369 176.094 -0.279 0.000 1.120 171 V CA -1.112 61.257 62.300 0.115 0.000 0.980 171 V CB 2.180 34.035 31.823 0.055 0.000 1.033 171 V HN 0.364 nan 8.190 nan 0.000 0.429 172 A N 2.422 124.805 122.820 -0.728 0.000 2.408 172 A HA 0.864 5.184 4.320 0.000 0.000 0.295 172 A C -1.441 175.828 177.584 -0.524 0.000 1.040 172 A CA -0.478 50.979 52.037 -0.966 0.000 0.707 172 A CB 1.849 19.467 19.000 -2.303 0.000 1.235 172 A HN 0.694 nan 8.150 nan 0.000 0.418 173 V N 1.327 121.110 119.914 -0.218 0.000 2.495 173 V HA 0.786 4.906 4.120 0.000 0.000 0.298 173 V C 0.123 176.278 176.094 0.101 0.000 1.031 173 V CA -0.429 61.860 62.300 -0.018 0.000 0.871 173 V CB 1.864 33.665 31.823 -0.036 0.000 0.988 173 V HN 0.915 nan 8.190 nan 0.000 0.432 174 S N 5.129 120.923 115.700 0.157 0.000 2.672 174 S HA 0.718 5.188 4.470 0.000 0.000 0.291 174 S C -1.015 173.620 174.600 0.059 0.000 1.145 174 S CA -0.429 57.844 58.200 0.121 0.000 1.013 174 S CB 0.691 63.968 63.200 0.128 0.000 1.017 174 S HN 0.555 nan 8.310 nan 0.000 0.487 175 I N 3.793 124.390 120.570 0.044 0.000 2.378 175 I HA 0.411 4.581 4.170 0.000 0.000 0.291 175 I C -0.608 175.526 176.117 0.027 0.000 0.992 175 I CA -0.596 60.723 61.300 0.033 0.000 1.154 175 I CB 1.683 39.706 38.000 0.039 0.000 1.315 175 I HN 0.520 nan 8.210 nan 0.000 0.448 176 D N 6.405 126.814 120.400 0.013 0.000 2.425 176 D HA 0.678 5.319 4.640 0.000 0.000 0.240 176 D C -1.196 175.110 176.300 0.011 0.000 1.080 176 D CA -0.057 53.949 54.000 0.009 0.000 0.836 176 D CB 1.994 42.787 40.800 -0.012 0.000 1.125 176 D HN 0.648 nan 8.370 nan 0.000 0.525 177 A N 2.809 125.649 122.820 0.033 0.000 2.527 177 A HA 0.678 4.998 4.320 0.000 0.000 0.293 177 A C -1.354 176.259 177.584 0.048 0.000 1.117 177 A CA -0.599 51.445 52.037 0.012 0.000 0.723 177 A CB 1.780 20.758 19.000 -0.036 0.000 1.313 177 A HN 0.296 nan 8.150 nan 0.000 0.411 178 V N 2.059 121.959 119.914 -0.023 0.000 2.448 178 V HA 0.377 4.497 4.120 0.000 0.000 0.295 178 V C -0.703 175.331 176.094 -0.099 0.000 1.025 178 V CA -0.470 61.804 62.300 -0.043 0.000 0.859 178 V CB 1.397 33.126 31.823 -0.157 0.000 0.988 178 V HN 0.864 nan 8.190 nan 0.000 0.431 179 H N 4.921 123.909 119.070 -0.136 0.000 2.556 179 H HA 0.230 4.786 4.556 0.000 0.000 0.310 179 H C -0.250 174.991 175.328 -0.145 0.000 1.057 179 H CA -0.213 55.793 56.048 -0.070 0.000 1.264 179 H CB 1.416 31.166 29.762 -0.020 0.000 1.404 179 H HN 0.667 nan 8.280 nan 0.000 0.462 180 Y N 1.542 121.882 120.300 0.067 0.000 2.574 180 Y HA -0.198 4.353 4.550 0.000 0.000 0.294 180 Y C 2.518 178.423 175.900 0.009 0.000 1.142 180 Y CA 0.980 59.097 58.100 0.028 0.000 1.314 180 Y CB 0.377 38.840 38.460 0.006 0.000 0.991 180 Y HN 0.550 nan 8.280 nan 0.000 0.555 181 S N -2.069 113.706 115.700 0.125 0.000 2.650 181 S HA 0.027 4.498 4.470 0.000 0.000 0.219 181 S C 1.165 175.732 174.600 -0.055 0.000 0.960 181 S CA 0.597 58.778 58.200 -0.031 0.000 0.925 181 S CB -0.334 62.848 63.200 -0.030 0.000 0.775 181 S HN 0.154 nan 8.310 nan 0.000 0.525 182 V N -0.126 119.782 119.914 -0.010 0.000 3.350 182 V HA 0.277 4.397 4.120 0.000 0.000 0.246 182 V C 2.187 178.250 176.094 -0.050 0.000 1.363 182 V CA 0.484 62.761 62.300 -0.037 0.000 1.162 182 V CB 0.316 32.114 31.823 -0.043 0.000 0.947 182 V HN 0.377 nan 8.190 nan 0.000 0.454 183 K N 1.396 121.750 120.400 -0.077 0.000 2.056 183 K HA 0.169 4.489 4.320 0.000 0.000 0.205 183 K C 1.530 178.133 176.600 0.004 0.000 1.035 183 K CA 1.187 57.418 56.287 -0.094 0.000 0.955 183 K CB -0.062 32.264 32.500 -0.290 0.000 0.769 183 K HN 0.343 nan 8.250 nan 0.000 0.447 184 A N 1.764 124.643 122.820 0.098 0.000 2.579 184 A HA 0.165 4.485 4.320 0.000 0.000 0.273 184 A C -0.054 177.565 177.584 0.059 0.000 1.363 184 A CA -0.256 51.854 52.037 0.122 0.000 0.953 184 A CB -0.246 18.890 19.000 0.226 0.000 1.034 184 A HN 0.320 nan 8.150 nan 0.000 0.536 185 R N -1.926 118.585 120.500 0.018 0.000 3.112 185 R HA 0.405 4.746 4.340 0.000 0.000 0.271 185 R C 0.410 176.692 176.300 -0.030 0.000 1.008 185 R CA 0.397 56.491 56.100 -0.011 0.000 0.903 185 R CB -0.160 30.118 30.300 -0.036 0.000 1.267 185 R HN 1.347 nan 8.270 nan 0.000 0.514 186 G N 3.175 111.963 108.800 -0.020 0.000 2.559 186 G HA2 -0.347 3.613 3.960 0.000 0.000 0.282 186 G HA3 -0.347 3.613 3.960 0.000 0.000 0.282 186 G C 0.851 175.746 174.900 -0.008 0.000 1.177 186 G CA 0.403 45.495 45.100 -0.014 0.000 0.960 186 G HN 0.551 nan 8.290 nan 0.000 0.540 187 I N 2.357 122.920 120.570 -0.013 0.000 2.546 187 I HA 0.046 4.216 4.170 0.000 0.000 0.255 187 I C 1.173 177.282 176.117 -0.013 0.000 1.163 187 I CA 1.196 62.488 61.300 -0.012 0.000 1.457 187 I CB -0.362 37.627 38.000 -0.018 0.000 1.092 187 I HN 0.509 nan 8.210 nan 0.000 0.434 188 R N 2.070 122.561 120.500 -0.015 0.000 2.730 188 R HA -0.177 4.163 4.340 0.000 0.000 0.290 188 R C -0.635 175.654 176.300 -0.017 0.000 0.964 188 R CA 0.182 56.275 56.100 -0.012 0.000 0.782 188 R CB -1.725 28.575 30.300 -0.001 0.000 2.060 188 R HN 0.275 nan 8.270 nan 0.000 0.503 189 D N 0.851 121.233 120.400 -0.030 0.000 2.454 189 D HA 0.355 4.995 4.640 0.000 0.000 0.225 189 D C 1.020 177.295 176.300 -0.042 0.000 1.081 189 D CA 0.329 54.309 54.000 -0.033 0.000 0.864 189 D CB 1.229 42.006 40.800 -0.039 0.000 1.040 189 D HN 0.450 nan 8.370 nan 0.000 0.517 190 A N 2.695 125.497 122.820 -0.029 0.000 2.019 190 A HA -0.147 4.173 4.320 0.000 0.000 0.219 190 A C 1.858 179.419 177.584 -0.039 0.000 1.164 190 A CA 2.024 54.043 52.037 -0.029 0.000 0.644 190 A CB -0.201 18.793 19.000 -0.010 0.000 0.805 190 A HN 0.607 nan 8.150 nan 0.000 0.449 191 T N -2.403 112.131 114.554 -0.034 0.000 3.023 191 T HA 0.153 4.504 4.350 0.000 0.000 0.249 191 T C 1.234 175.913 174.700 -0.036 0.000 1.050 191 T CA 0.582 62.663 62.100 -0.031 0.000 1.088 191 T CB -0.810 68.046 68.868 -0.019 0.000 0.946 191 T HN 0.630 nan 8.240 nan 0.000 0.480 192 S N 1.624 117.299 115.700 -0.041 0.000 2.563 192 S HA 0.522 4.992 4.470 0.000 0.000 0.269 192 S C -0.024 174.552 174.600 -0.040 0.000 1.364 192 S CA -0.310 57.867 58.200 -0.039 0.000 1.010 192 S CB 0.284 63.458 63.200 -0.043 0.000 0.877 192 S HN 1.221 nan 8.310 nan 0.000 0.549 193 A N 1.114 123.918 122.820 -0.027 0.000 2.577 193 A HA 0.616 4.936 4.320 0.000 0.000 0.297 193 A C -0.474 177.109 177.584 -0.001 0.000 1.060 193 A CA -0.833 51.198 52.037 -0.010 0.000 0.697 193 A CB 1.289 20.282 19.000 -0.012 0.000 1.281 193 A HN 0.826 nan 8.150 nan 0.000 0.402 194 T N 2.551 117.122 114.554 0.029 0.000 2.758 194 T HA 0.618 4.968 4.350 0.000 0.000 0.285 194 T C -0.202 174.518 174.700 0.034 0.000 0.981 194 T CA -0.038 62.075 62.100 0.021 0.000 0.965 194 T CB 0.966 69.843 68.868 0.014 0.000 0.927 194 T HN 0.671 nan 8.240 nan 0.000 0.448 195 T N 2.950 117.513 114.554 0.014 0.000 2.794 195 T HA 0.672 5.022 4.350 0.000 0.000 0.280 195 T C 0.189 174.902 174.700 0.021 0.000 0.987 195 T CA -0.940 61.169 62.100 0.014 0.000 0.993 195 T CB 1.184 70.049 68.868 -0.004 0.000 0.939 195 T HN 0.681 nan 8.240 nan 0.000 0.449 196 T N -0.643 113.930 114.554 0.032 0.000 2.893 196 T HA 0.806 5.156 4.350 0.000 0.000 0.293 196 T C -0.395 174.333 174.700 0.048 0.000 1.027 196 T CA -0.946 61.177 62.100 0.038 0.000 0.988 196 T CB 1.832 70.727 68.868 0.044 0.000 1.043 196 T HN 0.710 nan 8.240 nan 0.000 0.461 197 T N -1.043 113.544 114.554 0.055 0.000 2.912 197 T HA 0.725 5.075 4.350 0.000 0.000 0.299 197 T C -0.797 173.937 174.700 0.058 0.000 1.052 197 T CA -0.800 61.348 62.100 0.081 0.000 0.996 197 T CB 1.795 70.739 68.868 0.128 0.000 1.070 197 T HN 0.567 nan 8.240 nan 0.000 0.465 198 S N 2.227 117.950 115.700 0.038 0.000 2.707 198 S HA 0.544 5.014 4.470 0.000 0.000 0.312 198 S C -0.600 173.973 174.600 -0.045 0.000 1.116 198 S CA -0.762 57.438 58.200 -0.001 0.000 1.078 198 S CB 0.237 63.425 63.200 -0.020 0.000 0.997 198 S HN 0.646 nan 8.310 nan 0.000 0.477 199 L N 2.828 124.041 121.223 -0.018 0.000 2.307 199 L HA 0.800 5.140 4.340 0.000 0.000 0.284 199 L C 0.705 177.586 176.870 0.019 0.000 1.023 199 L CA -0.635 54.189 54.840 -0.028 0.000 0.810 199 L CB 1.537 43.625 42.059 0.047 0.000 1.231 199 L HN 0.674 nan 8.230 nan 0.000 0.423 200 G N 0.603 109.433 108.800 0.050 0.000 2.473 200 G HA2 0.602 4.562 3.960 0.000 0.000 0.321 200 G HA3 0.602 4.562 3.960 0.000 0.000 0.321 200 G C 0.178 175.152 174.900 0.123 0.000 1.200 200 G CA -0.044 45.099 45.100 0.071 0.000 0.963 200 G HN 0.902 nan 8.290 nan 0.000 0.483 201 G N -0.074 108.760 108.800 0.058 0.000 2.627 201 G HA2 -0.316 3.644 3.960 0.000 0.000 0.312 201 G HA3 -0.316 3.644 3.960 0.000 0.000 0.312 201 G C 1.448 176.335 174.900 -0.022 0.000 1.299 201 G CA 0.678 45.788 45.100 0.016 0.000 0.989 201 G HN 1.135 nan 8.290 nan 0.000 0.547 202 L N -0.879 120.273 121.223 -0.119 0.000 2.034 202 L HA -0.164 4.176 4.340 0.000 0.000 0.217 202 L C 2.900 179.656 176.870 -0.190 0.000 1.077 202 L CA 2.329 57.044 54.840 -0.209 0.000 0.769 202 L CB -0.623 41.218 42.059 -0.364 0.000 0.890 202 L HN 0.436 nan 8.230 nan 0.000 0.435 203 F N -0.025 119.882 119.950 -0.072 0.000 2.411 203 F HA -0.238 4.289 4.527 0.000 0.000 0.299 203 F C 2.444 178.212 175.800 -0.054 0.000 1.077 203 F CA 1.523 59.471 58.000 -0.088 0.000 1.439 203 F CB -0.441 38.439 39.000 -0.199 0.000 1.085 203 F HN 0.105 nan 8.300 nan 0.000 0.564 204 K N -0.656 119.797 120.400 0.088 0.000 2.424 204 K HA 0.012 4.332 4.320 0.000 0.000 0.198 204 K C 2.072 178.676 176.600 0.005 0.000 1.190 204 K CA 0.834 57.151 56.287 0.050 0.000 0.935 204 K CB 0.178 32.705 32.500 0.045 0.000 1.087 204 K HN 0.168 nan 8.250 nan 0.000 0.524 205 S N -0.358 115.331 115.700 -0.018 0.000 2.439 205 S HA 0.023 4.493 4.470 0.000 0.000 0.224 205 S C 0.999 175.568 174.600 -0.052 0.000 1.029 205 S CA -0.048 58.132 58.200 -0.033 0.000 0.946 205 S CB 0.200 63.378 63.200 -0.036 0.000 0.797 205 S HN 0.097 nan 8.310 nan 0.000 0.504 206 S N 1.340 116.997 115.700 -0.073 0.000 2.404 206 S HA 0.315 4.785 4.470 0.000 0.000 0.309 206 S C 0.735 175.276 174.600 -0.098 0.000 1.076 206 S CA -0.628 57.521 58.200 -0.085 0.000 1.095 206 S CB 1.276 64.411 63.200 -0.107 0.000 0.972 206 S HN 0.372 nan 8.310 nan 0.000 0.484 207 Q N 4.559 124.293 119.800 -0.111 0.000 2.234 207 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 207 Q C 1.695 177.584 176.000 -0.184 0.000 0.980 207 Q CA 2.331 58.015 55.803 -0.198 0.000 0.869 207 Q CB -0.243 28.402 28.738 -0.156 0.000 0.912 207 Q HN 0.873 nan 8.270 nan 0.000 0.436 208 N N -1.413 117.236 118.700 -0.084 0.000 2.051 208 N HA -0.121 4.619 4.740 0.000 0.000 0.192 208 N C 1.424 176.935 175.510 0.001 0.000 1.049 208 N CA 2.301 55.335 53.050 -0.026 0.000 0.845 208 N CB -0.681 37.791 38.487 -0.025 0.000 1.031 208 N HN 0.181 nan 8.380 nan 0.000 0.425 209 T N 0.747 115.276 114.554 -0.041 0.000 2.622 209 T HA -0.191 4.159 4.350 0.000 0.000 0.266 209 T C 1.777 176.551 174.700 0.124 0.000 1.047 209 T CA 1.471 63.548 62.100 -0.038 0.000 1.159 209 T CB -0.455 68.264 68.868 -0.248 0.000 0.863 209 T HN 0.300 nan 8.240 nan 0.000 0.422 210 R N 0.159 120.716 120.500 0.095 0.000 2.191 210 R HA -0.258 4.082 4.340 0.000 0.000 0.248 210 R C 2.215 178.711 176.300 0.326 0.000 1.127 210 R CA 2.474 58.699 56.100 0.208 0.000 0.943 210 R CB -0.580 29.720 30.300 -0.001 0.000 0.891 210 R HN 0.663 nan 8.270 nan 0.000 0.439 211 H N -0.923 118.248 119.070 0.167 0.000 2.457 211 H HA -0.038 4.518 4.556 0.000 0.000 0.294 211 H C 2.087 177.496 175.328 0.135 0.000 1.064 211 H CA 0.914 57.039 56.048 0.128 0.000 1.330 211 H CB 0.145 29.952 29.762 0.076 0.000 1.395 211 H HN 0.472 nan 8.280 nan 0.000 0.541 212 E N 0.338 120.706 120.200 0.281 0.000 2.118 212 E HA -0.195 4.155 4.350 0.000 0.000 0.195 212 E C 1.634 178.392 176.600 0.264 0.000 0.992 212 E CA 1.013 57.548 56.400 0.225 0.000 0.804 212 E CB -0.037 29.782 29.700 0.198 0.000 0.741 212 E HN 0.353 nan 8.360 nan 0.000 0.458 213 F N 1.326 121.399 119.950 0.205 0.000 2.025 213 F HA -0.134 4.393 4.527 0.000 0.000 0.291 213 F C 1.999 177.854 175.800 0.093 0.000 1.150 213 F CA 1.243 59.344 58.000 0.168 0.000 1.166 213 F CB -0.634 38.489 39.000 0.206 0.000 0.995 213 F HN -0.125 nan 8.300 nan 0.000 0.474 214 L N 0.546 121.716 121.223 -0.087 0.000 2.085 214 L HA -0.335 4.005 4.340 0.000 0.000 0.218 214 L C 2.786 179.519 176.870 -0.228 0.000 1.080 214 L CA 2.084 56.786 54.840 -0.230 0.000 0.776 214 L CB -0.941 41.156 42.059 0.065 0.000 0.891 214 L HN 0.275 nan 8.230 nan 0.000 0.437 215 R N 0.662 121.100 120.500 -0.104 0.000 2.075 215 R HA -0.117 4.223 4.340 0.000 0.000 0.232 215 R C 1.899 178.121 176.300 -0.130 0.000 1.126 215 R CA 1.358 57.401 56.100 -0.095 0.000 0.963 215 R CB -0.186 30.101 30.300 -0.021 0.000 0.858 215 R HN 0.337 nan 8.270 nan 0.000 0.435 216 A N 1.149 123.908 122.820 -0.103 0.000 2.268 216 A HA 0.208 4.528 4.320 0.000 0.000 0.221 216 A C 0.069 177.523 177.584 -0.218 0.000 1.287 216 A CA -0.020 52.000 52.037 -0.028 0.000 0.902 216 A CB -0.028 19.013 19.000 0.068 0.000 0.877 216 A HN 0.100 nan 8.150 nan 0.000 0.487 217 V N -0.177 119.495 119.914 -0.405 0.000 2.769 217 V HA 0.616 4.736 4.120 0.000 0.000 0.312 217 V C 0.560 176.371 176.094 -0.471 0.000 1.058 217 V CA -1.023 61.010 62.300 -0.446 0.000 0.952 217 V CB 1.416 32.933 31.823 -0.511 0.000 1.019 217 V HN 0.542 nan 8.190 nan 0.000 0.445 218 R N 2.811 123.100 120.500 -0.352 0.000 2.872 218 R HA -0.117 4.223 4.340 0.000 0.000 0.287 218 R C -1.198 174.921 176.300 -0.302 0.000 0.969 218 R CA 0.244 56.192 56.100 -0.254 0.000 0.653 218 R CB -1.582 28.598 30.300 -0.200 0.000 1.565 218 R HN 0.943 nan 8.270 nan 0.000 0.432 219 H N 1.692 120.754 119.070 -0.014 0.000 2.569 219 H HA 0.447 5.003 4.556 0.000 0.000 0.357 219 H C -0.338 175.021 175.328 0.052 0.000 1.153 219 H CA -0.442 55.618 56.048 0.020 0.000 1.193 219 H CB 1.629 31.396 29.762 0.008 0.000 1.602 219 H HN 0.317 nan 8.280 nan 0.000 0.523 220 H N 3.085 122.240 119.070 0.141 0.000 2.646 220 H HA 0.193 4.750 4.556 0.000 0.000 0.328 220 H C -0.158 175.194 175.328 0.040 0.000 0.998 220 H CA -0.460 55.627 56.048 0.066 0.000 1.225 220 H CB 0.276 30.064 29.762 0.043 0.000 1.457 220 H HN 0.761 nan 8.280 nan 0.000 0.505 221 N N 0.000 118.819 118.700 0.199 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.144 53.050 0.156 0.000 0.885 221 N CB 0.000 38.644 38.487 0.262 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667