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 2yw7_1_A DATA FIRST_RESID 11 DATA SEQUENCE DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV HEMIDPQVEL DATA SEQUENCE VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD TVQAHLAALD DATA SEQUENCE LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW FVRAHL 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.301 176.300 0.002 0.000 2.045 11 D CA 0.000 54.001 54.000 0.002 0.000 0.868 11 D CB 0.000 40.802 40.800 0.003 0.000 0.688 12 K N 0.992 121.393 120.400 0.001 0.000 2.585 12 K HA 0.046 4.365 4.320 -0.001 0.000 0.210 12 K C 1.300 177.900 176.600 0.000 0.000 1.504 12 K CA 0.243 56.530 56.287 0.001 0.000 1.029 12 K CB 0.856 33.356 32.500 0.000 0.000 1.332 12 K HN 0.040 nan 8.250 nan 0.000 0.569 13 K N 0.056 120.456 120.400 0.000 0.000 2.314 13 K HA 0.257 4.577 4.320 -0.001 0.000 0.198 13 K C 1.859 178.459 176.600 -0.000 0.000 1.045 13 K CA 0.864 57.150 56.287 -0.001 0.000 0.988 13 K CB 0.204 32.703 32.500 -0.001 0.000 0.783 13 K HN 0.076 nan 8.250 nan 0.000 0.484 14 A N 1.577 124.397 122.820 0.001 0.000 1.933 14 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 14 A C 2.169 179.755 177.584 0.002 0.000 1.175 14 A CA 1.780 53.818 52.037 0.002 0.000 0.628 14 A CB -0.710 18.292 19.000 0.003 0.000 0.814 14 A HN 0.334 nan 8.150 nan 0.000 0.444 15 S N 0.301 116.002 115.700 0.002 0.000 2.356 15 S HA -0.170 4.299 4.470 -0.001 0.000 0.223 15 S C 1.587 176.187 174.600 -0.000 0.000 1.032 15 S CA 1.675 59.876 58.200 0.001 0.000 1.005 15 S CB -0.519 62.682 63.200 0.001 0.000 0.867 15 S HN 0.671 nan 8.310 nan 0.000 0.449 16 D N 1.054 121.454 120.400 -0.001 0.000 2.123 16 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 16 D C 1.956 178.254 176.300 -0.004 0.000 0.992 16 D CA 0.961 54.960 54.000 -0.003 0.000 0.833 16 D CB -0.462 40.336 40.800 -0.003 0.000 0.954 16 D HN 0.171 nan 8.370 nan 0.000 0.455 17 V N 1.169 121.081 119.914 -0.003 0.000 2.255 17 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 17 V C 2.481 178.573 176.094 -0.003 0.000 1.051 17 V CA 1.993 64.290 62.300 -0.004 0.000 1.018 17 V CB -1.055 30.766 31.823 -0.003 0.000 0.641 17 V HN 0.261 nan 8.190 nan 0.000 0.445 18 A N 0.238 123.058 122.820 0.001 0.000 1.892 18 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 18 A C 1.951 179.535 177.584 0.001 0.000 1.188 18 A CA 2.426 54.466 52.037 0.004 0.000 0.631 18 A CB -0.900 18.104 19.000 0.007 0.000 0.822 18 A HN 0.569 nan 8.150 nan 0.000 0.447 19 D N -0.324 120.075 120.400 -0.002 0.000 2.149 19 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 19 D C 1.843 178.137 176.300 -0.008 0.000 0.990 19 D CA 0.925 54.923 54.000 -0.004 0.000 0.839 19 D CB -0.316 40.481 40.800 -0.005 0.000 0.948 19 D HN 0.465 nan 8.370 nan 0.000 0.460 20 L N -0.060 121.157 121.223 -0.011 0.000 2.027 20 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 20 L C 2.388 179.242 176.870 -0.027 0.000 1.074 20 L CA 0.698 55.527 54.840 -0.018 0.000 0.745 20 L CB -0.206 41.842 42.059 -0.019 0.000 0.898 20 L HN 0.055 nan 8.230 nan 0.000 0.433 21 L N -0.785 120.427 121.223 -0.019 0.000 2.083 21 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 21 L C 2.611 179.473 176.870 -0.014 0.000 1.083 21 L CA 1.009 55.840 54.840 -0.015 0.000 0.752 21 L CB -0.540 41.524 42.059 0.009 0.000 0.899 21 L HN 0.332 nan 8.230 nan 0.000 0.433 22 Q N 0.988 120.786 119.800 -0.004 0.000 2.084 22 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 22 Q C 2.104 178.098 176.000 -0.010 0.000 0.978 22 Q CA 1.800 57.604 55.803 0.002 0.000 0.844 22 Q CB -0.099 28.642 28.738 0.004 0.000 0.898 22 Q HN 0.268 nan 8.270 nan 0.000 0.426 23 K N -0.639 119.750 120.400 -0.018 0.000 2.097 23 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 23 K C 2.164 178.741 176.600 -0.039 0.000 1.050 23 K CA 1.383 57.664 56.287 -0.010 0.000 0.938 23 K CB -0.070 32.428 32.500 -0.004 0.000 0.718 23 K HN 0.207 nan 8.250 nan 0.000 0.442 24 Q N 0.774 120.507 119.800 -0.111 0.000 2.084 24 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 24 Q C 1.862 177.614 176.000 -0.412 0.000 0.978 24 Q CA 1.346 56.972 55.803 -0.295 0.000 0.844 24 Q CB -0.195 28.371 28.738 -0.287 0.000 0.898 24 Q HN 0.365 nan 8.270 nan 0.000 0.426 25 L N -0.466 120.662 121.223 -0.158 0.000 1.956 25 L HA -0.262 4.077 4.340 -0.001 0.000 0.216 25 L C 2.096 178.976 176.870 0.016 0.000 1.073 25 L CA 2.078 56.910 54.840 -0.013 0.000 0.762 25 L CB -0.630 41.467 42.059 0.063 0.000 0.889 25 L HN 0.273 nan 8.230 nan 0.000 0.433 26 S N -0.794 114.928 115.700 0.036 0.000 2.402 26 S HA -0.194 4.275 4.470 -0.001 0.000 0.233 26 S C 1.716 176.428 174.600 0.188 0.000 1.030 26 S CA 1.726 59.984 58.200 0.095 0.000 1.003 26 S CB -0.379 62.867 63.200 0.076 0.000 0.813 26 S HN 0.572 nan 8.310 nan 0.000 0.477 27 T N 1.000 115.628 114.554 0.123 0.000 2.746 27 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 27 T C 1.421 176.075 174.700 -0.077 0.000 1.039 27 T CA 1.311 63.408 62.100 -0.005 0.000 1.142 27 T CB -0.455 68.278 68.868 -0.225 0.000 0.866 27 T HN 0.566 nan 8.240 nan 0.000 0.444 28 Y N 1.602 121.899 120.300 -0.005 0.000 2.163 28 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 28 Y C 2.843 178.682 175.900 -0.100 0.000 1.136 28 Y CA 0.243 58.339 58.100 -0.008 0.000 1.147 28 Y CB -0.218 38.308 38.460 0.110 0.000 0.987 28 Y HN 0.146 nan 8.280 nan 0.000 0.509 29 N N 0.406 119.138 118.700 0.054 0.000 2.043 29 N HA -0.238 4.501 4.740 -0.001 0.000 0.193 29 N C 1.565 176.832 175.510 -0.406 0.000 1.037 29 N CA 1.600 54.473 53.050 -0.295 0.000 0.851 29 N CB -0.778 37.678 38.487 -0.052 0.000 1.027 29 N HN 0.407 nan 8.380 nan 0.000 0.422 30 D N 1.239 121.594 120.400 -0.074 0.000 2.190 30 D HA -0.148 4.491 4.640 -0.001 0.000 0.200 30 D C 2.052 178.288 176.300 -0.108 0.000 0.992 30 D CA 0.428 54.441 54.000 0.022 0.000 0.854 30 D CB 0.015 41.049 40.800 0.389 0.000 0.936 30 D HN 0.194 nan 8.370 nan 0.000 0.462 31 L N 0.486 121.611 121.223 -0.164 0.000 1.994 31 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 31 L C 2.645 179.427 176.870 -0.148 0.000 1.071 31 L CA 2.156 56.883 54.840 -0.189 0.000 0.745 31 L CB -0.693 41.272 42.059 -0.156 0.000 0.892 31 L HN 0.270 nan 8.230 nan 0.000 0.431 32 H N -1.226 117.802 119.070 -0.070 0.000 2.428 32 H HA -0.108 4.448 4.556 0.000 0.000 0.296 32 H C 2.054 177.304 175.328 -0.131 0.000 1.062 32 H CA 1.173 57.154 56.048 -0.111 0.000 1.350 32 H CB -0.886 28.815 29.762 -0.102 0.000 1.403 32 H HN 0.256 nan 8.280 nan 0.000 0.533 33 L N 0.300 121.437 121.223 -0.145 0.000 2.012 33 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 33 L C 2.480 179.287 176.870 -0.106 0.000 1.073 33 L CA 1.943 56.747 54.840 -0.060 0.000 0.748 33 L CB -0.719 41.290 42.059 -0.083 0.000 0.891 33 L HN 0.381 nan 8.230 nan 0.000 0.431 34 T N -0.213 114.265 114.554 -0.127 0.000 2.821 34 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 34 T C 1.852 176.415 174.700 -0.228 0.000 1.046 34 T CA 0.859 62.857 62.100 -0.170 0.000 1.139 34 T CB -0.126 68.631 68.868 -0.184 0.000 0.871 34 T HN 0.013 nan 8.240 nan 0.000 0.454 35 L N 1.169 122.276 121.223 -0.192 0.000 1.994 35 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 35 L C 2.353 179.067 176.870 -0.261 0.000 1.071 35 L CA 1.818 56.551 54.840 -0.179 0.000 0.745 35 L CB -0.867 41.116 42.059 -0.126 0.000 0.892 35 L HN 0.068 nan 8.230 nan 0.000 0.431 36 K N -1.478 118.697 120.400 -0.376 0.000 2.147 36 K HA -0.230 4.089 4.320 -0.001 0.000 0.205 36 K C 2.223 178.163 176.600 -1.100 0.000 1.049 36 K CA 1.343 57.165 56.287 -0.775 0.000 0.936 36 K CB -0.269 31.696 32.500 -0.891 0.000 0.722 36 K HN 0.480 nan 8.250 nan 0.000 0.446 37 H N -0.533 118.107 119.070 -0.716 0.000 2.387 37 H HA -0.098 4.457 4.556 -0.001 0.000 0.299 37 H C 1.631 176.868 175.328 -0.152 0.000 1.099 37 H CA 1.974 57.831 56.048 -0.318 0.000 1.315 37 H CB 0.051 29.761 29.762 -0.088 0.000 1.380 37 H HN 0.076 nan 8.280 nan 0.000 0.513 38 V N -1.562 118.222 119.914 -0.216 0.000 2.488 38 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 38 V C 2.446 178.385 176.094 -0.258 0.000 1.046 38 V CA 2.015 64.168 62.300 -0.245 0.000 1.053 38 V CB -0.740 30.988 31.823 -0.158 0.000 0.679 38 V HN 0.521 nan 8.190 nan 0.000 0.458 39 H N -0.041 118.823 119.070 -0.343 0.000 2.319 39 H HA -0.216 4.340 4.556 -0.000 0.000 0.297 39 H C 1.998 177.279 175.328 -0.078 0.000 1.097 39 H CA 2.798 58.675 56.048 -0.285 0.000 1.285 39 H CB -0.414 29.062 29.762 -0.476 0.000 1.368 39 H HN 0.628 nan 8.280 nan 0.000 0.495 40 W N 0.619 121.961 121.300 0.071 0.000 2.525 40 W HA -0.018 4.642 4.660 -0.001 0.000 0.259 40 W C 1.551 178.028 176.519 -0.070 0.000 1.253 40 W CA 0.722 58.076 57.345 0.015 0.000 1.262 40 W CB -0.821 28.602 29.460 -0.060 0.000 1.122 40 W HN 0.399 nan 8.180 nan 0.000 0.607 41 N N -1.456 117.251 118.700 0.011 0.000 2.317 41 N HA 0.016 4.756 4.740 -0.001 0.000 0.199 41 N C 0.057 175.458 175.510 -0.182 0.000 1.145 41 N CA -0.044 52.961 53.050 -0.075 0.000 0.882 41 N CB 0.518 38.978 38.487 -0.045 0.000 1.113 41 N HN -0.350 nan 8.380 nan 0.000 0.486 42 V N 2.877 122.567 119.914 -0.373 0.000 2.529 42 V HA 0.151 4.270 4.120 -0.001 0.000 0.292 42 V C 0.438 176.450 176.094 -0.135 0.000 1.028 42 V CA -0.066 62.067 62.300 -0.277 0.000 1.074 42 V CB 0.203 31.905 31.823 -0.201 0.000 0.958 42 V HN 0.037 nan 8.190 nan 0.000 0.481 43 V N 2.145 122.005 119.914 -0.091 0.000 3.156 43 V HA 1.161 5.281 4.120 -0.001 0.000 0.310 43 V C 0.014 176.111 176.094 0.005 0.000 1.234 43 V CA -0.023 62.134 62.300 -0.238 0.000 1.065 43 V CB 1.566 33.200 31.823 -0.315 0.000 1.088 43 V HN 1.783 nan 8.190 nan 0.000 0.451 44 G N 0.322 109.138 108.800 0.026 0.000 2.423 44 G HA2 0.116 4.076 3.960 -0.001 0.000 0.684 44 G HA3 0.116 4.076 3.960 -0.001 0.000 0.684 44 G C -2.407 172.609 174.900 0.193 0.000 1.309 44 G CA -0.015 45.143 45.100 0.097 0.000 0.950 44 G HN 0.768 nan 8.290 nan 0.000 0.587 45 P HA -0.090 nan 4.420 nan 0.000 0.214 45 P C 1.312 178.638 177.300 0.043 0.000 1.169 45 P CA 1.673 64.823 63.100 0.082 0.000 0.908 45 P CB -0.044 31.679 31.700 0.038 0.000 0.791 46 N N -0.993 117.719 118.700 0.020 0.000 2.421 46 N HA -0.007 4.733 4.740 -0.001 0.000 0.201 46 N C 1.206 176.653 175.510 -0.104 0.000 1.198 46 N CA -0.063 52.957 53.050 -0.051 0.000 0.838 46 N CB -0.291 38.183 38.487 -0.021 0.000 1.011 46 N HN 0.227 nan 8.380 nan 0.000 0.463 47 F N 0.874 120.739 119.950 -0.141 0.000 2.202 47 F HA -0.110 4.417 4.527 -0.001 0.000 0.301 47 F C 1.527 177.096 175.800 -0.385 0.000 1.082 47 F CA 0.918 58.783 58.000 -0.225 0.000 1.313 47 F CB -0.432 38.437 39.000 -0.218 0.000 1.024 47 F HN -0.124 nan 8.300 nan 0.000 0.495 48 I N 1.692 121.500 120.570 -1.269 0.000 2.614 48 I HA 0.006 4.176 4.170 -0.001 0.000 0.258 48 I C 2.799 178.664 176.117 -0.419 0.000 1.189 48 I CA 1.129 61.793 61.300 -1.061 0.000 1.462 48 I CB -1.551 35.912 38.000 -0.895 0.000 1.092 48 I HN 0.314 nan 8.210 nan 0.000 0.442 49 G N 0.953 109.570 108.800 -0.305 0.000 2.421 49 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.216 49 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.216 49 G C 1.722 176.513 174.900 -0.181 0.000 1.171 49 G CA 1.184 46.186 45.100 -0.163 0.000 0.775 49 G HN 0.295 nan 8.290 nan 0.000 0.543 50 V N 0.734 120.525 119.914 -0.206 0.000 2.287 50 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 50 V C 2.498 178.516 176.094 -0.128 0.000 1.053 50 V CA 2.243 64.415 62.300 -0.214 0.000 1.027 50 V CB -0.904 30.834 31.823 -0.143 0.000 0.646 50 V HN 0.376 nan 8.190 nan 0.000 0.447 51 H N 0.735 119.618 119.070 -0.312 0.000 2.255 51 H HA -0.217 4.338 4.556 -0.001 0.000 0.290 51 H C 2.408 177.637 175.328 -0.165 0.000 1.087 51 H CA 2.282 58.087 56.048 -0.406 0.000 1.213 51 H CB -0.518 29.034 29.762 -0.350 0.000 1.349 51 H HN 0.518 nan 8.280 nan 0.000 0.487 52 E N -0.331 119.885 120.200 0.027 0.000 2.130 52 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 52 E C 2.308 178.938 176.600 0.050 0.000 0.998 52 E CA 1.653 58.076 56.400 0.038 0.000 0.806 52 E CB -0.142 29.574 29.700 0.026 0.000 0.738 52 E HN 0.633 nan 8.360 nan 0.000 0.459 53 M N -0.914 118.665 119.600 -0.036 0.000 2.236 53 M HA 0.009 4.488 4.480 -0.001 0.000 0.266 53 M C 1.963 178.330 176.300 0.111 0.000 1.070 53 M CA 1.415 56.690 55.300 -0.043 0.000 1.137 53 M CB -0.112 32.084 32.600 -0.674 0.000 1.378 53 M HN -0.040 nan 8.290 nan 0.000 0.426 54 I N 1.729 122.326 120.570 0.044 0.000 2.286 54 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 54 I C 1.950 178.064 176.117 -0.005 0.000 1.104 54 I CA 1.262 62.587 61.300 0.041 0.000 1.397 54 I CB -0.589 37.412 38.000 0.001 0.000 1.072 54 I HN 0.382 nan 8.210 nan 0.000 0.417 55 D N 1.250 121.672 120.400 0.038 0.000 2.106 55 D HA -0.175 4.465 4.640 -0.001 0.000 0.191 55 D C -0.476 175.802 176.300 -0.037 0.000 0.997 55 D CA 1.650 55.655 54.000 0.008 0.000 0.834 55 D CB -1.744 39.080 40.800 0.040 0.000 0.956 55 D HN 0.294 nan 8.370 nan 0.000 0.448 56 P HA -0.125 nan 4.420 nan 0.000 0.218 56 P C 1.455 178.702 177.300 -0.088 0.000 1.149 56 P CA 1.276 64.365 63.100 -0.020 0.000 0.817 56 P CB 0.029 31.763 31.700 0.055 0.000 0.785 57 Q N 0.048 119.774 119.800 -0.124 0.000 2.016 57 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 57 Q C 1.992 177.823 176.000 -0.282 0.000 0.978 57 Q CA 1.625 57.251 55.803 -0.295 0.000 0.833 57 Q CB -1.388 26.927 28.738 -0.706 0.000 0.895 57 Q HN -0.041 nan 8.270 nan 0.000 0.427 58 V N 0.941 120.720 119.914 -0.225 0.000 2.380 58 V HA -0.254 3.865 4.120 -0.001 0.000 0.251 58 V C 2.153 178.110 176.094 -0.229 0.000 1.063 58 V CA 2.210 64.393 62.300 -0.195 0.000 1.055 58 V CB -0.545 31.178 31.823 -0.166 0.000 0.657 58 V HN 0.355 nan 8.190 nan 0.000 0.455 59 E N -0.485 119.582 120.200 -0.222 0.000 2.112 59 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 59 E C 2.050 178.455 176.600 -0.326 0.000 0.979 59 E CA 0.573 56.831 56.400 -0.237 0.000 0.814 59 E CB -0.274 29.321 29.700 -0.174 0.000 0.762 59 E HN 0.436 nan 8.360 nan 0.000 0.460 60 L N -0.078 120.921 121.223 -0.373 0.000 1.989 60 L HA -0.217 4.122 4.340 -0.001 0.000 0.211 60 L C 2.082 178.372 176.870 -0.966 0.000 1.071 60 L CA 1.432 55.901 54.840 -0.618 0.000 0.749 60 L CB -0.406 41.362 42.059 -0.485 0.000 0.890 60 L HN 0.107 nan 8.230 nan 0.000 0.431 61 V N -0.215 119.331 119.914 -0.613 0.000 2.255 61 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 61 V C 2.563 178.468 176.094 -0.315 0.000 1.051 61 V CA 1.964 64.013 62.300 -0.418 0.000 1.018 61 V CB -0.744 31.000 31.823 -0.132 0.000 0.641 61 V HN 0.455 nan 8.190 nan 0.000 0.445 62 R N 0.123 120.453 120.500 -0.284 0.000 2.133 62 R HA -0.181 4.159 4.340 -0.001 0.000 0.247 62 R C 2.440 178.604 176.300 -0.226 0.000 1.151 62 R CA 1.670 57.596 56.100 -0.290 0.000 0.971 62 R CB -0.899 29.164 30.300 -0.394 0.000 0.866 62 R HN 0.637 nan 8.270 nan 0.000 0.447 63 G N -0.022 108.580 108.800 -0.330 0.000 2.433 63 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 63 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 63 G C 0.858 175.634 174.900 -0.208 0.000 1.186 63 G CA 0.732 45.659 45.100 -0.288 0.000 0.779 63 G HN 0.225 nan 8.290 nan 0.000 0.543 64 Y N 1.525 121.603 120.300 -0.371 0.000 2.081 64 Y HA -0.096 4.454 4.550 0.000 0.000 0.280 64 Y C 3.232 179.075 175.900 -0.096 0.000 1.163 64 Y CA 0.369 58.169 58.100 -0.500 0.000 1.135 64 Y CB -1.301 36.431 38.460 -1.213 0.000 0.970 64 Y HN 0.270 nan 8.280 nan 0.000 0.498 65 A N 0.380 123.267 122.820 0.112 0.000 1.903 65 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 65 A C 2.066 179.775 177.584 0.210 0.000 1.191 65 A CA 2.349 54.570 52.037 0.305 0.000 0.638 65 A CB -0.907 18.260 19.000 0.279 0.000 0.823 65 A HN 0.451 nan 8.150 nan 0.000 0.451 66 D N -0.630 119.835 120.400 0.107 0.000 2.097 66 D HA -0.124 4.516 4.640 -0.001 0.000 0.195 66 D C 1.966 178.335 176.300 0.115 0.000 0.989 66 D CA 1.438 55.487 54.000 0.083 0.000 0.827 66 D CB -0.514 40.301 40.800 0.024 0.000 0.966 66 D HN 0.658 nan 8.370 nan 0.000 0.456 67 E N 0.341 120.628 120.200 0.145 0.000 2.070 67 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 67 E C 2.256 178.973 176.600 0.196 0.000 1.004 67 E CA 0.755 57.265 56.400 0.184 0.000 0.805 67 E CB -0.059 29.812 29.700 0.285 0.000 0.744 67 E HN 0.031 nan 8.360 nan 0.000 0.451 68 V N 0.928 121.003 119.914 0.268 0.000 2.307 68 V HA -0.278 3.842 4.120 -0.001 0.000 0.245 68 V C 2.208 178.388 176.094 0.143 0.000 1.045 68 V CA 1.855 64.290 62.300 0.224 0.000 1.024 68 V CB -0.535 31.477 31.823 0.314 0.000 0.651 68 V HN 0.352 nan 8.190 nan 0.000 0.449 69 A N -0.688 122.217 122.820 0.141 0.000 1.841 69 A HA -0.301 4.019 4.320 -0.001 0.000 0.216 69 A C 2.078 179.707 177.584 0.075 0.000 1.199 69 A CA 2.121 54.217 52.037 0.097 0.000 0.621 69 A CB -0.834 18.222 19.000 0.094 0.000 0.835 69 A HN 0.604 nan 8.150 nan 0.000 0.445 70 E N -1.155 119.090 120.200 0.075 0.000 2.164 70 E HA -0.342 4.008 4.350 -0.001 0.000 0.206 70 E C 2.258 178.890 176.600 0.054 0.000 1.032 70 E CA 1.847 58.282 56.400 0.059 0.000 0.832 70 E CB -0.175 29.561 29.700 0.060 0.000 0.742 70 E HN 0.478 nan 8.360 nan 0.000 0.460 71 R N 1.000 121.538 120.500 0.064 0.000 2.075 71 R HA -0.124 4.216 4.340 -0.001 0.000 0.230 71 R C 2.201 178.525 176.300 0.039 0.000 1.140 71 R CA 1.531 57.661 56.100 0.051 0.000 0.928 71 R CB -0.761 29.574 30.300 0.058 0.000 0.834 71 R HN 0.145 nan 8.270 nan 0.000 0.429 72 I N 0.767 121.362 120.570 0.042 0.000 2.113 72 I HA -0.363 3.807 4.170 -0.001 0.000 0.242 72 I C 2.421 178.555 176.117 0.028 0.000 1.064 72 I CA 1.816 63.135 61.300 0.032 0.000 1.320 72 I CB -0.709 37.312 38.000 0.034 0.000 1.028 72 I HN 0.351 nan 8.210 nan 0.000 0.406 73 A N 0.410 123.249 122.820 0.032 0.000 1.917 73 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 73 A C 2.397 179.994 177.584 0.023 0.000 1.182 73 A CA 2.756 54.809 52.037 0.027 0.000 0.633 73 A CB -1.245 17.773 19.000 0.030 0.000 0.819 73 A HN 0.483 nan 8.150 nan 0.000 0.448 74 T N 0.373 114.942 114.554 0.025 0.000 2.708 74 T HA -0.054 4.296 4.350 -0.001 0.000 0.266 74 T C 1.445 176.155 174.700 0.017 0.000 1.037 74 T CA 1.352 63.465 62.100 0.021 0.000 1.146 74 T CB -0.391 68.491 68.868 0.023 0.000 0.865 74 T HN 0.358 nan 8.240 nan 0.000 0.435 75 L N 1.116 122.349 121.223 0.017 0.000 2.737 75 L HA 0.203 4.543 4.340 -0.001 0.000 0.246 75 L C 1.740 178.616 176.870 0.012 0.000 1.153 75 L CA 0.223 55.071 54.840 0.013 0.000 0.920 75 L CB -0.914 41.152 42.059 0.012 0.000 1.090 75 L HN 0.521 nan 8.230 nan 0.000 0.430 76 G N -0.439 108.369 108.800 0.013 0.000 2.143 76 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.248 76 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.248 76 G C 0.173 175.079 174.900 0.011 0.000 0.991 76 G CA 0.330 45.436 45.100 0.011 0.000 0.689 76 G HN 0.348 nan 8.290 nan 0.000 0.522 77 K N -0.303 120.104 120.400 0.012 0.000 2.313 77 K HA 0.802 5.122 4.320 -0.001 0.000 0.235 77 K C -0.215 176.394 176.600 0.015 0.000 1.035 77 K CA -0.304 55.991 56.287 0.012 0.000 0.868 77 K CB 1.697 34.203 32.500 0.011 0.000 1.232 77 K HN 0.121 nan 8.250 nan 0.000 0.459 78 S N 2.212 117.921 115.700 0.015 0.000 2.594 78 S HA 0.470 4.940 4.470 -0.001 0.000 0.322 78 S C -2.576 172.037 174.600 0.021 0.000 1.085 78 S CA -1.651 56.560 58.200 0.017 0.000 1.116 78 S CB 0.504 63.713 63.200 0.014 0.000 0.979 78 S HN 0.350 nan 8.310 nan 0.000 0.465 79 P HA 0.221 nan 4.420 nan 0.000 0.268 79 P C -1.172 176.148 177.300 0.034 0.000 1.204 79 P CA -0.280 62.841 63.100 0.035 0.000 0.768 79 P CB 0.435 32.163 31.700 0.047 0.000 0.842 80 K N 1.446 121.865 120.400 0.033 0.000 2.274 80 K HA 0.562 4.881 4.320 -0.001 0.000 0.262 80 K C 0.887 177.511 176.600 0.040 0.000 0.961 80 K CA -0.636 55.669 56.287 0.030 0.000 0.833 80 K CB 1.677 34.187 32.500 0.018 0.000 1.102 80 K HN 0.546 nan 8.250 nan 0.000 0.436 81 G N 1.649 110.475 108.800 0.044 0.000 3.969 81 G HA2 0.023 3.983 3.960 -0.001 0.000 0.291 81 G HA3 0.023 3.983 3.960 -0.001 0.000 0.291 81 G C 0.068 174.999 174.900 0.052 0.000 1.016 81 G CA -0.272 44.864 45.100 0.059 0.000 0.819 81 G HN 0.597 nan 8.290 nan 0.000 0.493 82 T N -2.130 112.445 114.554 0.036 0.000 2.934 82 T HA 0.503 4.853 4.350 -0.001 0.000 0.283 82 T C -1.479 173.233 174.700 0.021 0.000 1.005 82 T CA -1.598 60.520 62.100 0.030 0.000 1.041 82 T CB 2.531 71.412 68.868 0.021 0.000 1.042 82 T HN -0.198 nan 8.240 nan 0.000 0.505 83 P HA -0.109 nan 4.420 nan 0.000 0.215 83 P C 1.871 179.166 177.300 -0.009 0.000 1.163 83 P CA 1.705 64.811 63.100 0.010 0.000 0.894 83 P CB -0.530 31.179 31.700 0.015 0.000 0.791 84 G N 0.045 108.838 108.800 -0.010 0.000 2.545 84 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.217 84 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.217 84 G C 1.693 176.573 174.900 -0.033 0.000 1.218 84 G CA 1.676 46.762 45.100 -0.024 0.000 0.787 84 G HN 0.373 nan 8.290 nan 0.000 0.571 85 A N 0.962 123.771 122.820 -0.019 0.000 1.881 85 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 85 A C 2.442 180.006 177.584 -0.032 0.000 1.215 85 A CA 1.967 53.992 52.037 -0.019 0.000 0.648 85 A CB -0.699 18.301 19.000 -0.000 0.000 0.832 85 A HN 0.433 nan 8.150 nan 0.000 0.455 86 I N -0.524 120.035 120.570 -0.019 0.000 2.113 86 I HA -0.360 3.810 4.170 -0.001 0.000 0.242 86 I C 2.450 178.505 176.117 -0.104 0.000 1.057 86 I CA 2.087 63.374 61.300 -0.021 0.000 1.314 86 I CB -0.393 37.611 38.000 0.007 0.000 1.022 86 I HN 0.397 nan 8.210 nan 0.000 0.408 87 I N 0.178 120.679 120.570 -0.115 0.000 2.179 87 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 87 I C 2.677 178.679 176.117 -0.192 0.000 1.088 87 I CA 1.321 62.513 61.300 -0.180 0.000 1.357 87 I CB -0.508 37.419 38.000 -0.122 0.000 1.051 87 I HN 0.246 nan 8.210 nan 0.000 0.409 88 K N 1.402 121.728 120.400 -0.123 0.000 2.052 88 K HA -0.266 4.053 4.320 -0.001 0.000 0.215 88 K C 0.871 177.395 176.600 -0.128 0.000 1.053 88 K CA 2.612 58.836 56.287 -0.105 0.000 0.934 88 K CB -0.306 32.154 32.500 -0.066 0.000 0.717 88 K HN 0.481 nan 8.250 nan 0.000 0.450 89 D N -0.400 119.921 120.400 -0.131 0.000 2.358 89 D HA -0.005 4.635 4.640 -0.001 0.000 0.224 89 D C 0.370 176.536 176.300 -0.224 0.000 1.123 89 D CA -0.206 53.719 54.000 -0.124 0.000 0.833 89 D CB -0.076 40.688 40.800 -0.059 0.000 0.946 89 D HN 0.107 nan 8.370 nan 0.000 0.505 90 R N 1.028 121.273 120.500 -0.425 0.000 2.357 90 R HA 0.268 4.608 4.340 -0.001 0.000 0.296 90 R C 0.292 176.179 176.300 -0.688 0.000 1.052 90 R CA 0.032 55.552 56.100 -0.968 0.000 0.988 90 R CB 0.785 30.327 30.300 -1.264 0.000 1.025 90 R HN 0.101 nan 8.270 nan 0.000 0.469 91 T N 0.153 114.364 114.554 -0.573 0.000 3.044 91 T HA 0.160 4.509 4.350 -0.001 0.000 0.260 91 T C 0.092 174.795 174.700 0.005 0.000 1.019 91 T CA -0.673 61.348 62.100 -0.133 0.000 0.921 91 T CB -0.166 68.752 68.868 0.083 0.000 1.053 91 T HN 0.670 nan 8.240 nan 0.000 0.533 92 W N 0.558 121.848 121.300 -0.017 0.000 3.075 92 W HA 0.839 5.499 4.660 -0.001 0.000 0.334 92 W C -1.201 175.312 176.519 -0.010 0.000 1.288 92 W CA -1.201 56.138 57.345 -0.011 0.000 1.095 92 W CB 0.350 29.805 29.460 -0.008 0.000 1.564 92 W HN -0.321 nan 8.180 nan 0.000 0.629 93 D N 0.947 121.517 120.400 0.284 0.000 2.175 93 D HA 0.117 4.757 4.640 -0.001 0.000 0.248 93 D C -0.724 175.727 176.300 0.252 0.000 1.047 93 D CA -0.257 53.834 54.000 0.151 0.000 0.883 93 D CB 1.097 41.955 40.800 0.097 0.000 1.180 93 D HN 0.266 nan 8.370 nan 0.000 0.438 94 D N 0.442 120.918 120.400 0.126 0.000 2.449 94 D HA -0.087 4.553 4.640 -0.001 0.000 0.236 94 D C -0.472 175.912 176.300 0.141 0.000 1.149 94 D CA 0.247 54.330 54.000 0.139 0.000 0.878 94 D CB 0.239 41.069 40.800 0.051 0.000 1.198 94 D HN 0.201 nan 8.370 nan 0.000 0.446 95 Y N 1.279 121.597 120.300 0.029 0.000 2.610 95 Y HA 0.062 4.612 4.550 -0.000 0.000 0.332 95 Y C 1.385 177.272 175.900 -0.021 0.000 1.201 95 Y CA 0.640 58.742 58.100 0.003 0.000 1.465 95 Y CB 0.677 39.123 38.460 -0.024 0.000 1.283 95 Y HN 0.353 nan 8.280 nan 0.000 0.563 96 S N 1.800 117.216 115.700 -0.473 0.000 2.578 96 S HA 0.210 4.680 4.470 -0.001 0.000 0.228 96 S C -0.339 174.160 174.600 -0.168 0.000 1.022 96 S CA -0.294 57.769 58.200 -0.228 0.000 0.967 96 S CB -0.261 62.825 63.200 -0.190 0.000 0.914 96 S HN 0.264 nan 8.310 nan 0.000 0.515 97 V N 3.740 123.490 119.914 -0.272 0.000 2.498 97 V HA 0.357 4.477 4.120 -0.001 0.000 0.279 97 V C 0.448 176.727 176.094 0.309 0.000 1.048 97 V CA -0.515 61.745 62.300 -0.067 0.000 0.967 97 V CB 0.862 32.478 31.823 -0.346 0.000 0.988 97 V HN 0.327 nan 8.190 nan 0.000 0.473 98 E N 3.448 123.768 120.200 0.201 0.000 3.751 98 E HA 0.263 4.613 4.350 -0.001 0.000 0.281 98 E C 0.366 177.129 176.600 0.272 0.000 1.086 98 E CA -1.071 55.479 56.400 0.251 0.000 1.579 98 E CB 0.415 30.207 29.700 0.153 0.000 1.666 98 E HN 0.541 nan 8.360 nan 0.000 0.655 99 R N 1.513 122.117 120.500 0.173 0.000 2.549 99 R HA -0.064 4.275 4.340 -0.001 0.000 0.336 99 R C -0.731 175.669 176.300 0.168 0.000 0.891 99 R CA 0.874 57.060 56.100 0.144 0.000 1.102 99 R CB -0.096 30.238 30.300 0.057 0.000 0.899 99 R HN 0.301 nan 8.270 nan 0.000 0.407 100 D N 1.791 122.362 120.400 0.286 0.000 2.615 100 D HA 0.130 4.769 4.640 -0.001 0.000 0.267 100 D C -0.662 175.784 176.300 0.244 0.000 1.236 100 D CA -0.298 53.817 54.000 0.192 0.000 0.839 100 D CB 1.931 42.743 40.800 0.021 0.000 1.380 100 D HN 0.616 nan 8.370 nan 0.000 0.433 101 T N -1.400 113.234 114.554 0.133 0.000 2.855 101 T HA 0.129 4.479 4.350 -0.001 0.000 0.322 101 T C 1.774 176.580 174.700 0.177 0.000 1.088 101 T CA -0.562 61.609 62.100 0.118 0.000 1.104 101 T CB 0.541 69.445 68.868 0.060 0.000 0.996 101 T HN 0.130 nan 8.240 nan 0.000 0.549 102 V N 1.620 121.608 119.914 0.123 0.000 2.237 102 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 102 V C 2.470 178.610 176.094 0.078 0.000 1.046 102 V CA 1.614 63.974 62.300 0.100 0.000 1.007 102 V CB -0.856 30.996 31.823 0.048 0.000 0.638 102 V HN 0.868 nan 8.190 nan 0.000 0.445 103 Q N 0.009 119.839 119.800 0.051 0.000 2.425 103 Q HA 0.162 4.502 4.340 -0.001 0.000 0.213 103 Q C 1.060 177.077 176.000 0.029 0.000 0.950 103 Q CA 0.943 56.765 55.803 0.032 0.000 0.979 103 Q CB -0.490 28.261 28.738 0.023 0.000 0.997 103 Q HN 0.701 nan 8.270 nan 0.000 0.509 104 A N -0.882 121.966 122.820 0.047 0.000 1.786 104 A HA 0.047 4.367 4.320 -0.001 0.000 0.208 104 A C 1.636 179.228 177.584 0.014 0.000 1.787 104 A CA -0.144 51.896 52.037 0.004 0.000 1.125 104 A CB -0.096 18.886 19.000 -0.030 0.000 1.082 104 A HN 0.296 nan 8.150 nan 0.000 0.534 105 H N 0.611 119.737 119.070 0.092 0.000 2.319 105 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 105 H C 2.044 177.457 175.328 0.142 0.000 1.092 105 H CA 1.947 58.097 56.048 0.171 0.000 1.302 105 H CB -0.143 29.705 29.762 0.144 0.000 1.373 105 H HN 0.331 nan 8.280 nan 0.000 0.497 106 L N 0.142 121.462 121.223 0.161 0.000 2.079 106 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 106 L C 2.955 179.858 176.870 0.054 0.000 1.081 106 L CA 0.889 55.754 54.840 0.041 0.000 0.752 106 L CB -0.497 41.525 42.059 -0.063 0.000 0.896 106 L HN 0.221 nan 8.230 nan 0.000 0.433 107 A N 0.185 123.039 122.820 0.057 0.000 1.851 107 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 107 A C 2.515 180.144 177.584 0.074 0.000 1.195 107 A CA 2.010 54.074 52.037 0.045 0.000 0.622 107 A CB -0.876 18.137 19.000 0.021 0.000 0.831 107 A HN 0.401 nan 8.150 nan 0.000 0.444 108 A N -1.263 121.611 122.820 0.090 0.000 1.969 108 A HA 0.039 4.358 4.320 -0.001 0.000 0.218 108 A C 2.097 179.850 177.584 0.281 0.000 1.169 108 A CA 1.629 53.731 52.037 0.108 0.000 0.635 108 A CB -0.480 18.499 19.000 -0.035 0.000 0.810 108 A HN 0.534 nan 8.150 nan 0.000 0.445 109 L N 0.097 121.525 121.223 0.341 0.000 2.156 109 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 109 L C 1.977 179.036 176.870 0.316 0.000 1.095 109 L CA 2.212 57.270 54.840 0.364 0.000 0.770 109 L CB -0.397 41.833 42.059 0.286 0.000 0.914 109 L HN 0.520 nan 8.230 nan 0.000 0.439 110 D N -0.655 119.850 120.400 0.176 0.000 2.104 110 D HA -0.240 4.400 4.640 -0.001 0.000 0.194 110 D C 2.148 178.556 176.300 0.180 0.000 0.994 110 D CA 1.804 55.881 54.000 0.128 0.000 0.830 110 D CB -0.171 40.664 40.800 0.058 0.000 0.959 110 D HN 0.368 nan 8.370 nan 0.000 0.452 111 L N -0.171 121.142 121.223 0.149 0.000 1.970 111 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 111 L C 2.786 179.733 176.870 0.128 0.000 1.071 111 L CA 1.042 55.955 54.840 0.120 0.000 0.751 111 L CB -0.630 41.479 42.059 0.084 0.000 0.889 111 L HN 0.025 nan 8.230 nan 0.000 0.432 112 V N -0.748 119.257 119.914 0.151 0.000 2.252 112 V HA -0.406 3.713 4.120 -0.001 0.000 0.255 112 V C 2.231 178.300 176.094 -0.042 0.000 1.071 112 V CA 2.324 64.652 62.300 0.046 0.000 1.050 112 V CB -0.914 30.955 31.823 0.076 0.000 0.654 112 V HN 0.335 nan 8.190 nan 0.000 0.448 113 Y N 0.908 121.231 120.300 0.039 0.000 2.256 113 Y HA -0.197 4.353 4.550 -0.001 0.000 0.288 113 Y C 2.458 178.380 175.900 0.037 0.000 1.155 113 Y CA 1.913 60.046 58.100 0.055 0.000 1.203 113 Y CB -0.667 37.875 38.460 0.136 0.000 0.980 113 Y HN 0.400 nan 8.280 nan 0.000 0.530 114 N N -0.645 118.157 118.700 0.169 0.000 2.043 114 N HA -0.205 4.535 4.740 -0.001 0.000 0.193 114 N C 2.199 177.736 175.510 0.045 0.000 1.037 114 N CA 1.105 54.220 53.050 0.107 0.000 0.851 114 N CB -0.742 37.799 38.487 0.089 0.000 1.027 114 N HN 0.422 nan 8.380 nan 0.000 0.422 115 G N 1.505 110.304 108.800 -0.002 0.000 2.440 115 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 115 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 115 G C 1.728 176.564 174.900 -0.107 0.000 1.154 115 G CA 0.733 45.806 45.100 -0.046 0.000 0.767 115 G HN 0.126 nan 8.290 nan 0.000 0.552 116 V N 1.334 121.139 119.914 -0.181 0.000 2.233 116 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 116 V C 2.810 178.871 176.094 -0.055 0.000 1.050 116 V CA 1.898 64.074 62.300 -0.206 0.000 1.010 116 V CB -0.518 31.117 31.823 -0.312 0.000 0.637 116 V HN 0.411 nan 8.190 nan 0.000 0.444 117 I N -0.379 120.210 120.570 0.031 0.000 2.208 117 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 117 I C 2.555 178.695 176.117 0.039 0.000 1.097 117 I CA 1.651 62.995 61.300 0.074 0.000 1.363 117 I CB -0.510 37.566 38.000 0.127 0.000 1.051 117 I HN 0.384 nan 8.210 nan 0.000 0.413 118 E N 0.990 121.207 120.200 0.028 0.000 2.033 118 E HA -0.268 4.082 4.350 -0.001 0.000 0.199 118 E C 1.797 178.403 176.600 0.011 0.000 1.011 118 E CA 1.893 58.307 56.400 0.023 0.000 0.815 118 E CB -0.109 29.606 29.700 0.025 0.000 0.755 118 E HN 0.474 nan 8.360 nan 0.000 0.451 119 D N -0.378 120.020 120.400 -0.003 0.000 2.178 119 D HA -0.106 4.534 4.640 -0.001 0.000 0.201 119 D C 1.931 178.219 176.300 -0.020 0.000 0.980 119 D CA 1.179 55.175 54.000 -0.008 0.000 0.842 119 D CB -0.522 40.270 40.800 -0.013 0.000 0.948 119 D HN 0.134 nan 8.370 nan 0.000 0.472 120 T N 1.022 115.563 114.554 -0.021 0.000 2.821 120 T HA -0.079 4.271 4.350 -0.001 0.000 0.267 120 T C 1.927 176.623 174.700 -0.007 0.000 1.046 120 T CA 0.648 62.739 62.100 -0.016 0.000 1.139 120 T CB 0.171 69.051 68.868 0.021 0.000 0.871 120 T HN 0.061 nan 8.240 nan 0.000 0.454 121 R N 1.416 121.919 120.500 0.006 0.000 2.070 121 R HA 0.032 4.372 4.340 -0.001 0.000 0.233 121 R C 2.485 178.785 176.300 -0.001 0.000 1.137 121 R CA 1.246 57.350 56.100 0.007 0.000 0.945 121 R CB -0.497 29.812 30.300 0.016 0.000 0.845 121 R HN 0.399 nan 8.270 nan 0.000 0.430 122 K N 0.353 120.754 120.400 0.001 0.000 2.001 122 K HA -0.111 4.208 4.320 -0.001 0.000 0.214 122 K C 2.246 178.842 176.600 -0.008 0.000 1.050 122 K CA 1.974 58.260 56.287 -0.000 0.000 0.934 122 K CB -0.153 32.349 32.500 0.004 0.000 0.718 122 K HN 0.034 nan 8.250 nan 0.000 0.443 123 S N 0.945 116.636 115.700 -0.016 0.000 2.402 123 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 123 S C 1.875 176.460 174.600 -0.026 0.000 1.030 123 S CA 1.081 59.266 58.200 -0.025 0.000 1.003 123 S CB -0.218 62.957 63.200 -0.042 0.000 0.813 123 S HN 0.214 nan 8.310 nan 0.000 0.477 124 I N 1.143 121.698 120.570 -0.025 0.000 2.133 124 I HA -0.201 3.969 4.170 -0.001 0.000 0.238 124 I C 2.723 178.830 176.117 -0.017 0.000 1.074 124 I CA 1.520 62.805 61.300 -0.025 0.000 1.342 124 I CB -0.382 37.605 38.000 -0.022 0.000 1.053 124 I HN 0.383 nan 8.210 nan 0.000 0.404 125 E N 1.609 121.802 120.200 -0.010 0.000 2.070 125 E HA -0.303 4.047 4.350 -0.001 0.000 0.197 125 E C 2.072 178.667 176.600 -0.007 0.000 1.004 125 E CA 1.614 58.010 56.400 -0.007 0.000 0.805 125 E CB -0.069 29.629 29.700 -0.003 0.000 0.744 125 E HN 0.364 nan 8.360 nan 0.000 0.451 126 K N -0.008 120.387 120.400 -0.008 0.000 2.280 126 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 126 K C 2.045 178.639 176.600 -0.010 0.000 1.047 126 K CA 0.817 57.099 56.287 -0.008 0.000 0.942 126 K CB -0.025 32.470 32.500 -0.008 0.000 0.739 126 K HN 0.310 nan 8.250 nan 0.000 0.457 127 L N 0.382 121.597 121.223 -0.014 0.000 2.558 127 L HA -0.053 4.286 4.340 -0.001 0.000 0.225 127 L C 2.072 178.935 176.870 -0.012 0.000 1.128 127 L CA 0.055 54.886 54.840 -0.015 0.000 0.868 127 L CB -0.036 42.010 42.059 -0.022 0.000 1.006 127 L HN 0.113 nan 8.230 nan 0.000 0.454 128 E N 1.227 121.421 120.200 -0.010 0.000 2.026 128 E HA -0.272 4.078 4.350 -0.001 0.000 0.206 128 E C 1.218 177.814 176.600 -0.006 0.000 1.028 128 E CA 1.973 58.368 56.400 -0.008 0.000 0.845 128 E CB -0.013 29.684 29.700 -0.006 0.000 0.772 128 E HN 0.307 nan 8.360 nan 0.000 0.462 129 D N -0.839 119.558 120.400 -0.005 0.000 2.328 129 D HA 0.005 4.645 4.640 -0.001 0.000 0.226 129 D C 0.982 177.280 176.300 -0.004 0.000 1.066 129 D CA 0.114 54.112 54.000 -0.004 0.000 0.861 129 D CB 0.405 41.203 40.800 -0.003 0.000 0.912 129 D HN 0.155 nan 8.370 nan 0.000 0.521 130 L N 0.028 121.247 121.223 -0.006 0.000 2.488 130 L HA 0.223 4.563 4.340 -0.001 0.000 0.186 130 L C 0.182 177.049 176.870 -0.005 0.000 1.124 130 L CA 0.899 55.736 54.840 -0.005 0.000 0.838 130 L CB 0.243 42.298 42.059 -0.007 0.000 1.107 130 L HN -0.183 nan 8.230 nan 0.000 0.494 131 D N -1.763 118.632 120.400 -0.008 0.000 2.613 131 D HA 0.256 4.895 4.640 -0.001 0.000 0.230 131 D C 0.408 176.701 176.300 -0.011 0.000 1.365 131 D CA -0.122 53.873 54.000 -0.007 0.000 0.976 131 D CB 0.779 41.575 40.800 -0.006 0.000 1.415 131 D HN -0.015 nan 8.370 nan 0.000 0.589 132 L N 2.547 123.765 121.223 -0.008 0.000 2.201 132 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 132 L C 2.207 179.069 176.870 -0.012 0.000 1.105 132 L CA 0.640 55.474 54.840 -0.010 0.000 0.775 132 L CB -0.269 41.787 42.059 -0.006 0.000 0.913 132 L HN 0.379 nan 8.230 nan 0.000 0.440 133 V N -1.124 118.785 119.914 -0.008 0.000 2.244 133 V HA -0.257 3.863 4.120 -0.001 0.000 0.244 133 V C 2.539 178.623 176.094 -0.017 0.000 1.042 133 V CA 2.071 64.367 62.300 -0.007 0.000 1.006 133 V CB -0.608 31.216 31.823 0.000 0.000 0.641 133 V HN 0.364 nan 8.190 nan 0.000 0.446 134 S N -0.709 114.980 115.700 -0.018 0.000 2.387 134 S HA -0.337 4.132 4.470 -0.001 0.000 0.230 134 S C 2.003 176.569 174.600 -0.056 0.000 1.035 134 S CA 2.089 60.270 58.200 -0.031 0.000 1.014 134 S CB -0.380 62.807 63.200 -0.022 0.000 0.836 134 S HN 0.684 nan 8.310 nan 0.000 0.466 135 Q N 0.849 120.623 119.800 -0.044 0.000 2.079 135 Q HA -0.204 4.136 4.340 -0.001 0.000 0.200 135 Q C 1.824 177.787 176.000 -0.062 0.000 0.974 135 Q CA 1.834 57.607 55.803 -0.050 0.000 0.840 135 Q CB -0.229 28.490 28.738 -0.032 0.000 0.898 135 Q HN 0.555 nan 8.270 nan 0.000 0.430 136 D N -0.267 120.106 120.400 -0.045 0.000 2.144 136 D HA -0.204 4.436 4.640 -0.001 0.000 0.199 136 D C 1.926 178.187 176.300 -0.065 0.000 0.984 136 D CA 1.080 55.057 54.000 -0.038 0.000 0.834 136 D CB -0.111 40.680 40.800 -0.016 0.000 0.955 136 D HN 0.304 nan 8.370 nan 0.000 0.465 137 L N 0.018 121.185 121.223 -0.093 0.000 1.994 137 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 137 L C 2.263 178.865 176.870 -0.448 0.000 1.071 137 L CA 1.459 56.194 54.840 -0.176 0.000 0.745 137 L CB -0.407 41.571 42.059 -0.135 0.000 0.892 137 L HN 0.188 nan 8.230 nan 0.000 0.431 138 L N -0.984 120.015 121.223 -0.374 0.000 2.131 138 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 138 L C 2.571 179.310 176.870 -0.218 0.000 1.092 138 L CA 1.420 56.032 54.840 -0.380 0.000 0.759 138 L CB -0.458 41.490 42.059 -0.185 0.000 0.903 138 L HN 0.369 nan 8.230 nan 0.000 0.435 139 I N -0.119 120.372 120.570 -0.132 0.000 2.163 139 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 139 I C 2.714 178.811 176.117 -0.032 0.000 1.085 139 I CA 1.379 62.645 61.300 -0.058 0.000 1.347 139 I CB -0.109 37.870 38.000 -0.035 0.000 1.044 139 I HN 0.211 nan 8.210 nan 0.000 0.408 140 A N 0.025 122.826 122.820 -0.031 0.000 1.841 140 A HA -0.302 4.018 4.320 -0.001 0.000 0.216 140 A C 2.094 179.729 177.584 0.084 0.000 1.199 140 A CA 2.106 54.177 52.037 0.057 0.000 0.621 140 A CB -1.464 17.608 19.000 0.121 0.000 0.835 140 A HN 0.569 nan 8.150 nan 0.000 0.445 141 H N -0.534 118.386 119.070 -0.250 0.000 2.321 141 H HA -0.195 4.361 4.556 -0.000 0.000 0.295 141 H C 2.521 177.719 175.328 -0.217 0.000 1.102 141 H CA 0.897 56.592 56.048 -0.589 0.000 1.266 141 H CB -0.222 28.991 29.762 -0.914 0.000 1.363 141 H HN 0.573 nan 8.280 nan 0.000 0.492 142 A N 1.220 124.062 122.820 0.036 0.000 1.940 142 A HA -0.240 4.079 4.320 -0.001 0.000 0.221 142 A C 2.749 180.391 177.584 0.097 0.000 1.190 142 A CA 1.914 53.992 52.037 0.069 0.000 0.647 142 A CB -1.438 17.586 19.000 0.040 0.000 0.821 142 A HN 0.560 nan 8.150 nan 0.000 0.457 143 G N -1.109 107.741 108.800 0.083 0.000 2.418 143 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 143 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 143 G C 1.424 176.407 174.900 0.139 0.000 1.158 143 G CA 0.961 46.119 45.100 0.096 0.000 0.771 143 G HN 0.518 nan 8.290 nan 0.000 0.545 144 E N -0.037 120.265 120.200 0.170 0.000 2.299 144 E HA 0.115 4.465 4.350 -0.001 0.000 0.193 144 E C 2.627 179.396 176.600 0.281 0.000 0.998 144 E CA 0.076 56.611 56.400 0.224 0.000 0.851 144 E CB 0.101 29.961 29.700 0.267 0.000 0.795 144 E HN 0.432 nan 8.360 nan 0.000 0.492 145 L N 0.429 121.817 121.223 0.276 0.000 2.068 145 L HA -0.087 4.252 4.340 -0.001 0.000 0.204 145 L C 2.310 179.395 176.870 0.358 0.000 1.076 145 L CA 0.957 56.022 54.840 0.376 0.000 0.753 145 L CB -0.245 42.017 42.059 0.338 0.000 0.910 145 L HN 0.017 nan 8.230 nan 0.000 0.439 146 E N 0.163 120.516 120.200 0.255 0.000 2.077 146 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 146 E C 2.142 178.871 176.600 0.214 0.000 0.989 146 E CA 1.162 57.688 56.400 0.211 0.000 0.800 146 E CB 0.026 29.813 29.700 0.145 0.000 0.746 146 E HN 0.269 nan 8.360 nan 0.000 0.452 147 K N 0.273 120.806 120.400 0.222 0.000 2.009 147 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 147 K C 2.026 178.818 176.600 0.319 0.000 1.049 147 K CA 1.284 57.722 56.287 0.253 0.000 0.929 147 K CB -0.249 32.380 32.500 0.214 0.000 0.714 147 K HN 0.061 nan 8.250 nan 0.000 0.440 148 F N 2.146 122.184 119.950 0.146 0.000 2.154 148 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 148 F C 2.480 178.236 175.800 -0.075 0.000 1.087 148 F CA 1.923 59.965 58.000 0.070 0.000 1.274 148 F CB -0.245 38.710 39.000 -0.074 0.000 1.009 148 F HN 0.192 nan 8.300 nan 0.000 0.485 149 Q N -0.956 118.776 119.800 -0.114 0.000 2.119 149 Q HA -0.259 4.081 4.340 -0.001 0.000 0.201 149 Q C 2.173 178.146 176.000 -0.044 0.000 0.972 149 Q CA 1.872 57.559 55.803 -0.194 0.000 0.847 149 Q CB -0.689 28.061 28.738 0.019 0.000 0.903 149 Q HN 0.623 nan 8.270 nan 0.000 0.433 150 W N 0.389 121.663 121.300 -0.044 0.000 2.355 150 W HA -0.252 4.408 4.660 -0.001 0.000 0.309 150 W C 1.738 178.289 176.519 0.053 0.000 1.206 150 W CA 1.312 58.659 57.345 0.004 0.000 1.284 150 W CB -0.791 28.680 29.460 0.018 0.000 1.145 150 W HN 0.258 nan 8.180 nan 0.000 0.502 151 F N 0.744 120.503 119.950 -0.319 0.000 2.115 151 F HA -0.253 4.274 4.527 -0.001 0.000 0.300 151 F C 2.124 177.647 175.800 -0.460 0.000 1.092 151 F CA 2.041 59.760 58.000 -0.468 0.000 1.245 151 F CB -1.139 37.671 39.000 -0.317 0.000 0.995 151 F HN -0.189 nan 8.300 nan 0.000 0.481 152 V N 1.321 120.924 119.914 -0.518 0.000 2.323 152 V HA -0.200 3.919 4.120 -0.001 0.000 0.244 152 V C 1.251 177.194 176.094 -0.251 0.000 1.041 152 V CA 1.851 63.828 62.300 -0.538 0.000 1.025 152 V CB -0.645 30.831 31.823 -0.579 0.000 0.656 152 V HN 0.251 nan 8.190 nan 0.000 0.451 153 R N 0.390 120.775 120.500 -0.191 0.000 3.570 153 R HA 0.656 4.995 4.340 -0.001 0.000 0.233 153 R C 0.177 176.359 176.300 -0.198 0.000 1.492 153 R CA 0.629 56.662 56.100 -0.111 0.000 1.504 153 R CB 0.283 30.574 30.300 -0.016 0.000 1.314 153 R HN 0.272 nan 8.270 nan 0.000 0.687 154 A N 0.592 123.278 122.820 -0.222 0.000 1.806 154 A HA 0.064 4.384 4.320 -0.001 0.000 0.193 154 A C 0.866 178.303 177.584 -0.246 0.000 1.883 154 A CA -0.332 51.501 52.037 -0.340 0.000 1.434 154 A CB -0.125 18.417 19.000 -0.764 0.000 1.505 154 A HN 0.542 nan 8.150 nan 0.000 0.364 155 H N 0.511 119.445 119.070 -0.226 0.000 2.546 155 H HA 0.315 4.871 4.556 -0.001 0.000 0.277 155 H C 0.788 176.047 175.328 -0.115 0.000 1.004 155 H CA 0.594 56.546 56.048 -0.160 0.000 1.231 155 H CB -0.187 29.462 29.762 -0.187 0.000 1.382 155 H HN 0.356 nan 8.280 nan 0.000 0.580 156 L N 0.000 121.225 121.223 0.003 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 156 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 156 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502