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 3fqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.639 174.700 -0.101 0.000 1.109 1 T CA 0.000 61.943 62.100 -0.263 0.000 1.349 1 T CB 0.000 68.427 68.868 -0.735 0.000 0.612 2 L N 2.799 124.024 121.223 0.003 0.000 2.298 2 L HA 0.822 5.162 4.340 -0.001 0.000 0.284 2 L C -0.676 176.267 176.870 0.121 0.000 1.013 2 L CA 0.182 55.061 54.840 0.065 0.000 0.824 2 L CB 1.193 43.315 42.059 0.105 0.000 1.221 2 L HN 0.775 nan 8.230 nan 0.000 0.418 3 S N 4.883 120.650 115.700 0.112 0.000 2.568 3 S HA 0.649 5.118 4.470 -0.001 0.000 0.293 3 S C -0.326 174.451 174.600 0.295 0.000 1.089 3 S CA -0.627 57.715 58.200 0.237 0.000 0.945 3 S CB 1.730 65.136 63.200 0.344 0.000 1.077 3 S HN 0.516 nan 8.310 nan 0.000 0.485 4 I N 2.065 122.838 120.570 0.338 0.000 2.472 4 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 4 I C -0.988 175.392 176.117 0.438 0.000 1.016 4 I CA -0.519 61.008 61.300 0.379 0.000 1.348 4 I CB 1.096 39.263 38.000 0.279 0.000 1.417 4 I HN 0.334 nan 8.210 nan 0.000 0.521 5 L N 8.439 129.939 121.223 0.462 0.000 2.372 5 L HA 0.706 5.045 4.340 -0.001 0.000 0.274 5 L C -1.208 175.802 176.870 0.233 0.000 0.988 5 L CA -0.394 54.663 54.840 0.363 0.000 0.833 5 L CB 1.523 43.801 42.059 0.365 0.000 1.236 5 L HN 0.375 nan 8.230 nan 0.000 0.410 6 V N 4.164 124.099 119.914 0.035 0.000 3.048 6 V HA 0.921 5.040 4.120 -0.001 0.000 0.303 6 V C -1.227 174.791 176.094 -0.126 0.000 1.214 6 V CA 0.048 62.274 62.300 -0.124 0.000 0.984 6 V CB 2.260 33.716 31.823 -0.612 0.000 1.054 6 V HN 1.045 nan 8.190 nan 0.000 0.430 7 A N 4.217 127.016 122.820 -0.035 0.000 2.303 7 A HA 0.947 5.266 4.320 -0.001 0.000 0.320 7 A C -0.912 176.713 177.584 0.068 0.000 1.192 7 A CA -0.158 51.852 52.037 -0.045 0.000 0.821 7 A CB 0.613 19.684 19.000 0.118 0.000 1.188 7 A HN 1.739 nan 8.150 nan 0.000 0.492 8 H N 0.235 119.227 119.070 -0.129 0.000 2.895 8 H HA 0.728 5.284 4.556 -0.001 0.000 0.373 8 H C -0.634 174.591 175.328 -0.171 0.000 1.174 8 H CA -0.676 55.358 56.048 -0.022 0.000 1.144 8 H CB 1.048 30.798 29.762 -0.021 0.000 1.793 8 H HN 0.510 nan 8.280 nan 0.000 0.551 9 D N 1.288 121.801 120.400 0.188 0.000 2.469 9 D HA 0.032 4.671 4.640 -0.001 0.000 0.278 9 D C 1.104 177.558 176.300 0.257 0.000 1.231 9 D CA -0.745 53.313 54.000 0.097 0.000 1.075 9 D CB 0.467 41.419 40.800 0.253 0.000 1.121 9 D HN 0.593 nan 8.370 nan 0.000 0.571 10 L N -1.024 120.304 121.223 0.176 0.000 2.362 10 L HA -0.114 4.225 4.340 -0.001 0.000 0.219 10 L C 1.879 178.845 176.870 0.159 0.000 1.134 10 L CA 1.065 55.996 54.840 0.150 0.000 0.807 10 L CB -0.560 41.554 42.059 0.092 0.000 0.927 10 L HN 0.530 nan 8.230 nan 0.000 0.447 11 Q N -0.479 119.440 119.800 0.197 0.000 2.172 11 Q HA 0.164 4.503 4.340 -0.001 0.000 0.217 11 Q C 0.298 176.473 176.000 0.291 0.000 0.832 11 Q CA -0.368 55.566 55.803 0.219 0.000 1.010 11 Q CB 0.577 29.467 28.738 0.254 0.000 1.133 11 Q HN 0.265 nan 8.270 nan 0.000 0.489 12 R N -0.494 120.117 120.500 0.185 0.000 3.936 12 R HA -0.108 4.231 4.340 -0.001 0.000 0.366 12 R C -0.578 175.809 176.300 0.145 0.000 1.158 12 R CA 0.617 56.755 56.100 0.064 0.000 0.969 12 R CB -2.145 28.180 30.300 0.041 0.000 1.504 12 R HN 0.186 nan 8.270 nan 0.000 0.538 13 V N 2.036 121.945 119.914 -0.009 0.000 2.599 13 V HA -0.044 4.075 4.120 -0.001 0.000 0.300 13 V C 1.819 177.948 176.094 0.057 0.000 1.034 13 V CA 1.401 63.495 62.300 -0.343 0.000 1.115 13 V CB 0.706 32.407 31.823 -0.202 0.000 0.934 13 V HN 0.372 nan 8.190 nan 0.000 0.485 14 I N 1.719 122.258 120.570 -0.051 0.000 4.323 14 I HA 0.670 4.839 4.170 -0.001 0.000 0.328 14 I C 0.766 176.754 176.117 -0.216 0.000 1.310 14 I CA 0.320 61.651 61.300 0.053 0.000 1.186 14 I CB 0.721 38.832 38.000 0.185 0.000 1.130 14 I HN 0.610 nan 8.210 nan 0.000 0.411 15 G N 0.827 109.488 108.800 -0.231 0.000 2.698 15 G HA2 0.584 4.543 3.960 -0.001 0.000 0.293 15 G HA3 0.584 4.543 3.960 -0.001 0.000 0.293 15 G C -2.191 172.662 174.900 -0.079 0.000 1.437 15 G CA -0.500 44.463 45.100 -0.229 0.000 0.852 15 G HN 0.086 nan 8.290 nan 0.000 0.499 16 F N 0.482 120.286 119.950 -0.244 0.000 2.607 16 F HA 0.485 5.012 4.527 -0.001 0.000 0.322 16 F C 0.312 176.039 175.800 -0.121 0.000 1.176 16 F CA -0.423 57.488 58.000 -0.148 0.000 0.977 16 F CB 1.733 40.660 39.000 -0.122 0.000 1.242 16 F HN 0.746 nan 8.300 nan 0.000 0.465 17 E N 4.965 124.744 120.200 -0.701 0.000 2.210 17 E HA -0.320 4.029 4.350 -0.001 0.000 0.201 17 E C -0.025 176.408 176.600 -0.278 0.000 1.339 17 E CA 0.841 56.908 56.400 -0.555 0.000 0.699 17 E CB -0.972 28.296 29.700 -0.720 0.000 1.126 17 E HN 0.806 nan 8.360 nan 0.000 0.355 18 N N -1.075 117.501 118.700 -0.207 0.000 2.815 18 N HA -0.211 4.529 4.740 -0.001 0.000 0.247 18 N C -0.325 175.095 175.510 -0.151 0.000 1.030 18 N CA 1.914 54.875 53.050 -0.148 0.000 0.881 18 N CB -0.705 37.709 38.487 -0.122 0.000 1.134 18 N HN 0.595 nan 8.380 nan 0.000 0.582 19 Q N -0.358 119.338 119.800 -0.173 0.000 2.359 19 Q HA 0.620 4.959 4.340 -0.001 0.000 0.275 19 Q C -0.007 175.812 176.000 -0.302 0.000 1.082 19 Q CA -0.898 54.786 55.803 -0.198 0.000 0.849 19 Q CB 1.661 30.303 28.738 -0.159 0.000 1.377 19 Q HN 0.152 nan 8.270 nan 0.000 0.452 20 L N 2.276 123.248 121.223 -0.418 0.000 2.410 20 L HA 0.146 4.485 4.340 -0.001 0.000 0.273 20 L C -1.651 174.706 176.870 -0.854 0.000 1.152 20 L CA -1.322 53.060 54.840 -0.764 0.000 0.855 20 L CB 0.214 41.804 42.059 -0.781 0.000 1.129 20 L HN 0.471 nan 8.230 nan 0.000 0.463 21 P HA -0.055 nan 4.420 nan 0.000 0.229 21 P C -0.922 176.003 177.300 -0.625 0.000 1.160 21 P CA 0.628 63.303 63.100 -0.709 0.000 0.777 21 P CB 0.101 31.417 31.700 -0.639 0.000 0.814 22 W N -1.353 119.600 121.300 -0.577 0.000 2.820 22 W HA 0.532 5.192 4.660 -0.001 0.000 0.350 22 W C -0.522 175.750 176.519 -0.412 0.000 1.116 22 W CA -0.908 56.159 57.345 -0.464 0.000 1.146 22 W CB 0.120 29.229 29.460 -0.585 0.000 1.433 22 W HN -0.195 nan 8.180 nan 0.000 0.561 23 H N 2.583 121.776 119.070 0.204 0.000 2.638 23 H HA 0.489 5.045 4.556 -0.001 0.000 0.303 23 H C -1.241 174.161 175.328 0.123 0.000 1.034 23 H CA -0.706 55.417 56.048 0.125 0.000 1.225 23 H CB 1.731 31.541 29.762 0.080 0.000 1.394 23 H HN 0.323 nan 8.280 nan 0.000 0.477 24 L N 6.738 128.082 121.223 0.201 0.000 2.489 24 L HA 0.289 4.629 4.340 -0.001 0.000 0.257 24 L C -2.078 174.821 176.870 0.049 0.000 1.215 24 L CA -1.649 53.220 54.840 0.049 0.000 0.915 24 L CB 1.683 43.669 42.059 -0.121 0.000 1.146 24 L HN 0.231 nan 8.230 nan 0.000 0.494 25 P HA -0.097 nan 4.420 nan 0.000 0.216 25 P C 0.923 178.267 177.300 0.074 0.000 1.150 25 P CA 1.150 64.291 63.100 0.068 0.000 0.843 25 P CB 0.303 32.040 31.700 0.062 0.000 0.787 26 N N -0.622 118.122 118.700 0.073 0.000 2.205 26 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 26 N C 1.492 177.135 175.510 0.222 0.000 1.015 26 N CA 1.418 54.560 53.050 0.154 0.000 0.862 26 N CB -0.931 37.711 38.487 0.258 0.000 0.986 26 N HN 0.240 nan 8.380 nan 0.000 0.429 27 D N 0.116 120.617 120.400 0.168 0.000 2.162 27 D HA 0.024 4.663 4.640 -0.001 0.000 0.203 27 D C 2.033 178.460 176.300 0.212 0.000 0.967 27 D CA 0.380 54.538 54.000 0.264 0.000 0.840 27 D CB -0.008 40.877 40.800 0.142 0.000 0.972 27 D HN 0.116 nan 8.370 nan 0.000 0.482 28 L N 0.169 121.475 121.223 0.139 0.000 2.083 28 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 28 L C 2.419 179.328 176.870 0.065 0.000 1.083 28 L CA 1.132 56.035 54.840 0.104 0.000 0.752 28 L CB -0.261 41.847 42.059 0.082 0.000 0.899 28 L HN 0.088 nan 8.230 nan 0.000 0.433 29 K N -1.114 119.325 120.400 0.064 0.000 2.057 29 K HA -0.262 4.057 4.320 -0.001 0.000 0.207 29 K C 2.053 178.644 176.600 -0.014 0.000 1.049 29 K CA 1.633 57.933 56.287 0.022 0.000 0.931 29 K CB -0.349 32.170 32.500 0.031 0.000 0.714 29 K HN 0.295 nan 8.250 nan 0.000 0.440 30 H N 1.073 120.072 119.070 -0.117 0.000 2.319 30 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 30 H C 1.851 177.063 175.328 -0.193 0.000 1.092 30 H CA 1.821 57.727 56.048 -0.238 0.000 1.302 30 H CB -0.276 29.293 29.762 -0.322 0.000 1.373 30 H HN -0.107 nan 8.280 nan 0.000 0.497 31 V N 0.873 120.713 119.914 -0.124 0.000 2.287 31 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 31 V C 2.583 178.521 176.094 -0.261 0.000 1.053 31 V CA 2.302 64.489 62.300 -0.188 0.000 1.027 31 V CB -0.604 31.257 31.823 0.064 0.000 0.646 31 V HN 0.449 nan 8.190 nan 0.000 0.447 32 K N 0.042 120.348 120.400 -0.157 0.000 2.063 32 K HA -0.253 4.067 4.320 -0.001 0.000 0.208 32 K C 2.364 178.854 176.600 -0.183 0.000 1.048 32 K CA 1.832 58.030 56.287 -0.148 0.000 0.928 32 K CB -0.172 32.280 32.500 -0.081 0.000 0.713 32 K HN 0.331 nan 8.250 nan 0.000 0.442 33 K N 0.267 120.546 120.400 -0.201 0.000 2.057 33 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 33 K C 2.122 178.566 176.600 -0.261 0.000 1.050 33 K CA 0.826 56.997 56.287 -0.193 0.000 0.935 33 K CB -0.014 32.381 32.500 -0.176 0.000 0.715 33 K HN 0.065 nan 8.250 nan 0.000 0.439 34 L N 0.946 121.894 121.223 -0.460 0.000 2.056 34 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 34 L C 2.204 178.699 176.870 -0.626 0.000 1.078 34 L CA 1.996 56.447 54.840 -0.648 0.000 0.749 34 L CB -0.590 40.841 42.059 -1.047 0.000 0.901 34 L HN 0.270 nan 8.230 nan 0.000 0.433 35 S N -4.239 111.115 115.700 -0.577 0.000 2.540 35 S HA 0.123 4.592 4.470 -0.001 0.000 0.222 35 S C 0.858 175.398 174.600 -0.100 0.000 1.008 35 S CA -0.352 57.583 58.200 -0.441 0.000 0.939 35 S CB -0.426 62.361 63.200 -0.688 0.000 0.865 35 S HN 0.249 nan 8.310 nan 0.000 0.499 36 T N 2.855 117.343 114.554 -0.109 0.000 2.867 36 T HA 0.462 4.811 4.350 -0.001 0.000 0.297 36 T C 1.312 175.914 174.700 -0.164 0.000 0.989 36 T CA 1.033 63.067 62.100 -0.109 0.000 1.159 36 T CB 0.341 69.148 68.868 -0.103 0.000 0.928 36 T HN 0.973 nan 8.240 nan 0.000 0.538 37 G N 2.517 111.188 108.800 -0.216 0.000 2.179 37 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.260 37 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.260 37 G C 0.024 174.606 174.900 -0.531 0.000 0.977 37 G CA 0.505 45.388 45.100 -0.361 0.000 0.641 37 G HN 0.839 nan 8.290 nan 0.000 0.533 38 H N -0.912 118.159 119.070 0.001 0.000 3.605 38 H HA 0.784 5.339 4.556 -0.001 0.000 0.307 38 H C -0.116 175.231 175.328 0.032 0.000 1.692 38 H CA -0.014 56.068 56.048 0.057 0.000 1.453 38 H CB 0.932 30.794 29.762 0.168 0.000 1.511 38 H HN 0.126 nan 8.280 nan 0.000 0.809 39 T N 1.666 116.359 114.554 0.231 0.000 2.824 39 T HA 0.463 4.812 4.350 -0.001 0.000 0.282 39 T C -0.784 173.986 174.700 0.116 0.000 0.993 39 T CA -0.733 61.430 62.100 0.104 0.000 0.967 39 T CB 0.624 69.532 68.868 0.066 0.000 0.960 39 T HN 0.179 nan 8.240 nan 0.000 0.441 40 L N 3.041 124.260 121.223 -0.007 0.000 2.296 40 L HA 0.668 5.008 4.340 -0.001 0.000 0.286 40 L C -0.590 176.272 176.870 -0.013 0.000 1.023 40 L CA -1.091 53.717 54.840 -0.054 0.000 0.812 40 L CB 1.663 43.511 42.059 -0.352 0.000 1.223 40 L HN 0.319 nan 8.230 nan 0.000 0.421 41 V N 5.067 125.014 119.914 0.054 0.000 2.417 41 V HA 0.556 4.676 4.120 -0.001 0.000 0.291 41 V C 0.088 176.223 176.094 0.067 0.000 1.024 41 V CA -0.430 61.881 62.300 0.019 0.000 0.861 41 V CB 1.622 33.437 31.823 -0.013 0.000 0.985 41 V HN 0.815 nan 8.190 nan 0.000 0.436 42 M N 3.452 123.069 119.600 0.027 0.000 2.575 42 M HA 0.850 5.329 4.480 -0.001 0.000 0.284 42 M C 0.049 176.326 176.300 -0.039 0.000 1.253 42 M CA -0.580 54.748 55.300 0.046 0.000 0.861 42 M CB 2.126 34.843 32.600 0.194 0.000 1.733 42 M HN 0.580 nan 8.290 nan 0.000 0.462 43 G N 0.918 109.685 108.800 -0.056 0.000 2.606 43 G HA2 0.207 4.166 3.960 -0.001 0.000 0.252 43 G HA3 0.207 4.166 3.960 -0.001 0.000 0.252 43 G C 0.474 175.349 174.900 -0.041 0.000 1.206 43 G CA -0.515 44.540 45.100 -0.075 0.000 0.861 43 G HN 0.935 nan 8.290 nan 0.000 0.561 44 R N 0.520 120.969 120.500 -0.085 0.000 2.103 44 R HA -0.105 4.235 4.340 -0.001 0.000 0.242 44 R C 2.200 178.552 176.300 0.087 0.000 1.142 44 R CA 1.757 57.829 56.100 -0.047 0.000 0.960 44 R CB -0.367 29.873 30.300 -0.100 0.000 0.858 44 R HN 0.651 nan 8.270 nan 0.000 0.439 45 K N -0.738 119.685 120.400 0.037 0.000 2.057 45 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 45 K C 2.118 178.736 176.600 0.030 0.000 1.050 45 K CA 1.878 58.184 56.287 0.032 0.000 0.935 45 K CB -0.156 32.344 32.500 0.000 0.000 0.715 45 K HN 0.208 nan 8.250 nan 0.000 0.439 46 T N 1.403 115.977 114.554 0.033 0.000 2.708 46 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 46 T C 1.504 176.264 174.700 0.100 0.000 1.037 46 T CA 1.320 63.441 62.100 0.034 0.000 1.146 46 T CB -0.379 68.502 68.868 0.022 0.000 0.865 46 T HN 0.236 nan 8.240 nan 0.000 0.435 47 F N 2.190 122.163 119.950 0.038 0.000 2.134 47 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 47 F C 2.403 178.251 175.800 0.080 0.000 1.097 47 F CA 1.262 59.309 58.000 0.078 0.000 1.264 47 F CB -0.052 39.008 39.000 0.099 0.000 1.001 47 F HN -0.007 nan 8.300 nan 0.000 0.479 48 E N 0.244 120.412 120.200 -0.052 0.000 2.106 48 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 48 E C 2.460 178.951 176.600 -0.182 0.000 0.984 48 E CA 1.370 57.681 56.400 -0.147 0.000 0.806 48 E CB -0.738 28.985 29.700 0.038 0.000 0.750 48 E HN 0.539 nan 8.360 nan 0.000 0.458 49 S N 0.190 115.818 115.700 -0.120 0.000 2.428 49 S HA -0.025 4.445 4.470 -0.001 0.000 0.230 49 S C 2.127 176.647 174.600 -0.134 0.000 1.014 49 S CA 0.384 58.516 58.200 -0.114 0.000 0.957 49 S CB -0.330 62.815 63.200 -0.092 0.000 0.784 49 S HN 0.157 nan 8.310 nan 0.000 0.499 50 I N 1.260 121.736 120.570 -0.158 0.000 2.233 50 I HA 0.147 4.317 4.170 -0.001 0.000 0.243 50 I C 2.517 178.504 176.117 -0.218 0.000 1.093 50 I CA 1.166 62.382 61.300 -0.140 0.000 1.380 50 I CB -0.701 37.267 38.000 -0.052 0.000 1.067 50 I HN 0.598 nan 8.210 nan 0.000 0.413 51 G N 1.041 109.590 108.800 -0.419 0.000 2.349 51 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.213 51 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.213 51 G C 0.353 175.010 174.900 -0.404 0.000 1.044 51 G CA 0.192 45.070 45.100 -0.370 0.000 0.633 51 G HN 0.483 nan 8.290 nan 0.000 0.506 52 K N 0.374 120.595 120.400 -0.298 0.000 2.536 52 K HA 0.666 4.986 4.320 -0.001 0.000 0.269 52 K C -3.306 173.388 176.600 0.156 0.000 0.965 52 K CA -1.867 54.393 56.287 -0.045 0.000 0.860 52 K CB 2.877 35.375 32.500 -0.003 0.000 1.423 52 K HN 0.081 nan 8.250 nan 0.000 0.438 53 P HA 0.048 nan 4.420 nan 0.000 0.269 53 P C -0.421 176.945 177.300 0.110 0.000 1.209 53 P CA -0.216 63.047 63.100 0.272 0.000 0.776 53 P CB 0.523 32.322 31.700 0.165 0.000 0.876 54 L N 4.228 125.485 121.223 0.057 0.000 2.331 54 L HA 0.245 4.584 4.340 -0.001 0.000 0.278 54 L C -1.864 174.987 176.870 -0.032 0.000 1.106 54 L CA -1.985 52.849 54.840 -0.010 0.000 0.824 54 L CB 0.192 42.205 42.059 -0.077 0.000 1.142 54 L HN 0.206 nan 8.230 nan 0.000 0.443 55 P HA 0.018 nan 4.420 nan 0.000 0.267 55 P C -0.369 176.899 177.300 -0.053 0.000 1.200 55 P CA 0.098 63.179 63.100 -0.032 0.000 0.772 55 P CB 0.233 31.917 31.700 -0.026 0.000 0.855 56 N N -0.723 117.946 118.700 -0.050 0.000 2.776 56 N HA -0.208 4.532 4.740 -0.001 0.000 0.249 56 N C -0.139 175.322 175.510 -0.081 0.000 1.111 56 N CA 0.377 53.389 53.050 -0.062 0.000 0.711 56 N CB -1.031 37.418 38.487 -0.063 0.000 1.065 56 N HN 0.591 nan 8.380 nan 0.000 0.556 57 R N -1.207 119.247 120.500 -0.076 0.000 2.712 57 R HA 0.404 4.743 4.340 -0.001 0.000 0.272 57 R C -1.464 174.799 176.300 -0.063 0.000 1.032 57 R CA -1.022 55.031 56.100 -0.080 0.000 0.874 57 R CB 1.119 31.359 30.300 -0.101 0.000 1.256 57 R HN -0.043 nan 8.270 nan 0.000 0.468 58 R N 1.653 122.124 120.500 -0.048 0.000 2.401 58 R HA 0.180 4.520 4.340 -0.001 0.000 0.299 58 R C -0.836 175.429 176.300 -0.058 0.000 1.064 58 R CA -0.025 56.049 56.100 -0.043 0.000 1.000 58 R CB 0.446 30.730 30.300 -0.026 0.000 0.973 58 R HN 0.581 nan 8.270 nan 0.000 0.438 59 N N 3.375 122.036 118.700 -0.064 0.000 2.444 59 N HA 0.180 4.920 4.740 -0.001 0.000 0.262 59 N C -1.067 174.378 175.510 -0.108 0.000 0.974 59 N CA -0.349 52.652 53.050 -0.081 0.000 0.933 59 N CB 2.202 40.656 38.487 -0.055 0.000 1.137 59 N HN 0.176 nan 8.380 nan 0.000 0.498 60 V N 2.982 122.832 119.914 -0.107 0.000 2.409 60 V HA 0.334 4.453 4.120 -0.001 0.000 0.291 60 V C 0.120 176.110 176.094 -0.172 0.000 1.020 60 V CA -0.725 61.496 62.300 -0.132 0.000 0.848 60 V CB 1.903 33.667 31.823 -0.099 0.000 0.990 60 V HN 0.277 nan 8.190 nan 0.000 0.430 61 V N 6.079 125.836 119.914 -0.263 0.000 2.417 61 V HA 0.430 4.550 4.120 -0.001 0.000 0.291 61 V C -0.296 175.570 176.094 -0.380 0.000 1.024 61 V CA -0.639 61.451 62.300 -0.351 0.000 0.861 61 V CB 1.738 33.213 31.823 -0.580 0.000 0.985 61 V HN 0.672 nan 8.190 nan 0.000 0.436 62 L N 5.339 126.388 121.223 -0.291 0.000 2.265 62 L HA 0.788 5.127 4.340 -0.001 0.000 0.288 62 L C -0.016 176.691 176.870 -0.272 0.000 1.058 62 L CA 1.041 55.727 54.840 -0.257 0.000 0.809 62 L CB 1.267 43.230 42.059 -0.161 0.000 1.179 62 L HN 0.860 nan 8.230 nan 0.000 0.429 63 T N 1.235 115.633 114.554 -0.261 0.000 2.840 63 T HA 0.327 4.676 4.350 -0.001 0.000 0.317 63 T C 0.614 175.347 174.700 0.055 0.000 1.401 63 T CA 0.085 62.086 62.100 -0.166 0.000 1.028 63 T CB 1.240 69.903 68.868 -0.342 0.000 1.317 63 T HN 0.673 nan 8.240 nan 0.000 0.495 64 S N 1.391 117.132 115.700 0.067 0.000 2.558 64 S HA 0.132 4.601 4.470 -0.001 0.000 0.217 64 S C 0.493 175.148 174.600 0.092 0.000 0.975 64 S CA 0.069 58.329 58.200 0.100 0.000 0.912 64 S CB -0.145 63.077 63.200 0.038 0.000 0.776 64 S HN 0.703 nan 8.310 nan 0.000 0.526 65 D N 3.366 123.841 120.400 0.124 0.000 2.342 65 D HA 0.107 4.747 4.640 -0.001 0.000 0.260 65 D C 1.418 177.839 176.300 0.202 0.000 1.278 65 D CA 0.459 54.547 54.000 0.147 0.000 0.910 65 D CB 1.250 42.173 40.800 0.205 0.000 1.079 65 D HN 0.376 nan 8.370 nan 0.000 0.496 66 T N 0.022 114.612 114.554 0.061 0.000 3.051 66 T HA -0.074 4.276 4.350 -0.001 0.000 0.269 66 T C 1.571 176.331 174.700 0.100 0.000 1.127 66 T CA 0.579 62.683 62.100 0.007 0.000 1.107 66 T CB 0.061 68.876 68.868 -0.088 0.000 0.898 66 T HN 0.140 nan 8.240 nan 0.000 0.517 67 S N 0.222 115.995 115.700 0.122 0.000 2.524 67 S HA 0.311 4.780 4.470 -0.001 0.000 0.216 67 S C 0.203 174.880 174.600 0.129 0.000 0.987 67 S CA -0.701 57.559 58.200 0.099 0.000 0.909 67 S CB -0.463 62.776 63.200 0.065 0.000 0.781 67 S HN 0.630 nan 8.310 nan 0.000 0.521 68 F N 4.037 124.025 119.950 0.064 0.000 2.590 68 F HA 0.150 4.676 4.527 -0.001 0.000 0.389 68 F C 0.419 176.232 175.800 0.022 0.000 1.049 68 F CA 0.319 58.347 58.000 0.046 0.000 1.199 68 F CB 0.200 39.226 39.000 0.043 0.000 1.058 68 F HN 0.022 nan 8.300 nan 0.000 0.556 69 N N 5.351 123.822 118.700 -0.382 0.000 2.503 69 N HA 0.396 5.136 4.740 -0.001 0.000 0.287 69 N C -2.105 173.183 175.510 -0.370 0.000 1.096 69 N CA -0.302 52.604 53.050 -0.240 0.000 0.936 69 N CB 1.913 40.345 38.487 -0.092 0.000 1.570 69 N HN 0.355 nan 8.380 nan 0.000 0.504 70 V N 2.230 121.981 119.914 -0.273 0.000 2.709 70 V HA 0.349 4.468 4.120 -0.001 0.000 0.308 70 V C -0.282 175.775 176.094 -0.061 0.000 1.062 70 V CA -1.016 61.190 62.300 -0.157 0.000 0.901 70 V CB 1.891 33.654 31.823 -0.100 0.000 1.003 70 V HN 0.654 nan 8.190 nan 0.000 0.425 71 E N 2.430 122.615 120.200 -0.026 0.000 2.366 71 E HA 0.485 4.834 4.350 -0.001 0.000 0.266 71 E C 0.954 177.558 176.600 0.006 0.000 1.015 71 E CA 0.303 56.697 56.400 -0.011 0.000 0.906 71 E CB 0.467 30.163 29.700 -0.006 0.000 0.979 71 E HN 1.280 nan 8.360 nan 0.000 0.443 72 G N 1.757 110.554 108.800 -0.005 0.000 2.141 72 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.242 72 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.242 72 G C -0.124 174.764 174.900 -0.020 0.000 0.982 72 G CA -0.012 45.086 45.100 -0.003 0.000 0.662 72 G HN 0.530 nan 8.290 nan 0.000 0.527 73 V N 0.808 120.695 119.914 -0.046 0.000 2.638 73 V HA 0.550 4.669 4.120 -0.001 0.000 0.306 73 V C -0.933 175.120 176.094 -0.069 0.000 1.052 73 V CA -1.132 61.108 62.300 -0.100 0.000 0.885 73 V CB 2.031 33.725 31.823 -0.215 0.000 0.999 73 V HN 0.208 nan 8.190 nan 0.000 0.424 74 D N 2.741 123.092 120.400 -0.082 0.000 2.175 74 D HA 0.577 5.216 4.640 -0.001 0.000 0.248 74 D C -0.405 175.830 176.300 -0.108 0.000 1.047 74 D CA -0.135 53.822 54.000 -0.070 0.000 0.883 74 D CB 2.292 43.053 40.800 -0.065 0.000 1.180 74 D HN 0.254 nan 8.370 nan 0.000 0.438 75 V N 2.356 122.206 119.914 -0.106 0.000 2.513 75 V HA 0.555 4.674 4.120 -0.001 0.000 0.299 75 V C 0.400 176.301 176.094 -0.320 0.000 1.035 75 V CA -0.826 61.343 62.300 -0.219 0.000 0.889 75 V CB 1.353 33.096 31.823 -0.133 0.000 0.988 75 V HN 0.435 nan 8.190 nan 0.000 0.440 76 I N 0.148 120.461 120.570 -0.428 0.000 2.892 76 I HA 0.624 4.794 4.170 -0.001 0.000 0.306 76 I C 0.080 175.861 176.117 -0.561 0.000 1.078 76 I CA -0.630 60.430 61.300 -0.401 0.000 1.032 76 I CB 2.512 40.391 38.000 -0.202 0.000 1.229 76 I HN 0.505 nan 8.210 nan 0.000 0.435 77 H N 1.643 120.680 119.070 -0.055 0.000 3.058 77 H HA 0.310 4.865 4.556 -0.001 0.000 0.266 77 H C -0.090 175.217 175.328 -0.036 0.000 1.135 77 H CA 0.280 56.300 56.048 -0.048 0.000 1.174 77 H CB 0.776 30.522 29.762 -0.027 0.000 1.581 77 H HN 0.783 nan 8.280 nan 0.000 0.553 78 S N -0.280 115.446 115.700 0.043 0.000 2.579 78 S HA 0.285 4.754 4.470 -0.001 0.000 0.272 78 S C 0.816 175.411 174.600 -0.008 0.000 1.141 78 S CA -0.756 57.460 58.200 0.028 0.000 0.843 78 S CB 1.420 64.651 63.200 0.052 0.000 1.122 78 S HN -0.151 nan 8.310 nan 0.000 0.468 79 I N 1.509 122.079 120.570 -0.000 0.000 2.194 79 I HA -0.149 4.020 4.170 -0.001 0.000 0.246 79 I C 2.372 178.471 176.117 -0.030 0.000 1.093 79 I CA 1.596 62.879 61.300 -0.028 0.000 1.355 79 I CB -1.434 36.585 38.000 0.032 0.000 1.046 79 I HN 0.756 nan 8.210 nan 0.000 0.413 80 E N 0.761 121.021 120.200 0.099 0.000 2.160 80 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 80 E C 1.630 178.316 176.600 0.144 0.000 0.991 80 E CA 1.064 57.597 56.400 0.223 0.000 0.810 80 E CB -0.433 29.365 29.700 0.163 0.000 0.742 80 E HN 0.534 nan 8.360 nan 0.000 0.466 81 D N 0.557 120.975 120.400 0.030 0.000 2.263 81 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 81 D C 2.043 178.305 176.300 -0.062 0.000 0.971 81 D CA 0.383 54.382 54.000 -0.003 0.000 0.867 81 D CB -0.193 40.591 40.800 -0.026 0.000 0.929 81 D HN 0.260 nan 8.370 nan 0.000 0.492 82 I N 0.198 120.656 120.570 -0.186 0.000 2.226 82 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 82 I C 1.754 177.724 176.117 -0.245 0.000 1.100 82 I CA 1.080 62.207 61.300 -0.288 0.000 1.374 82 I CB -0.287 37.433 38.000 -0.466 0.000 1.057 82 I HN 0.017 nan 8.210 nan 0.000 0.413 83 Y N 0.113 120.420 120.300 0.012 0.000 2.571 83 Y HA -0.142 4.408 4.550 -0.000 0.000 0.294 83 Y C 2.239 178.144 175.900 0.009 0.000 1.141 83 Y CA 0.450 58.557 58.100 0.012 0.000 1.308 83 Y CB -0.493 37.974 38.460 0.013 0.000 1.002 83 Y HN 0.183 nan 8.280 nan 0.000 0.551 84 Q N -0.041 119.827 119.800 0.114 0.000 2.360 84 Q HA 0.211 4.550 4.340 -0.001 0.000 0.202 84 Q C -0.244 175.779 176.000 0.037 0.000 0.915 84 Q CA 0.120 55.966 55.803 0.072 0.000 0.943 84 Q CB 0.142 28.915 28.738 0.058 0.000 1.064 84 Q HN 0.389 nan 8.270 nan 0.000 0.511 85 L N 2.916 124.151 121.223 0.020 0.000 2.360 85 L HA 0.280 4.619 4.340 -0.001 0.000 0.276 85 L C -1.855 175.030 176.870 0.025 0.000 1.121 85 L CA -1.679 53.166 54.840 0.009 0.000 0.845 85 L CB 0.168 42.220 42.059 -0.013 0.000 1.143 85 L HN 0.046 nan 8.230 nan 0.000 0.452 86 P HA 0.443 nan 4.420 nan 0.000 0.279 86 P C 0.165 177.494 177.300 0.049 0.000 1.252 86 P CA 0.120 63.240 63.100 0.034 0.000 0.811 86 P CB 1.546 33.262 31.700 0.027 0.000 1.035 87 G N 0.345 109.179 108.800 0.057 0.000 2.660 87 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.215 87 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.215 87 G C -0.983 173.981 174.900 0.107 0.000 1.345 87 G CA -0.434 44.725 45.100 0.098 0.000 0.877 87 G HN 0.941 nan 8.290 nan 0.000 0.549 88 H N -0.446 118.640 119.070 0.027 0.000 2.800 88 H HA 0.477 5.033 4.556 -0.000 0.000 0.291 88 H C 0.096 175.301 175.328 -0.205 0.000 1.076 88 H CA -0.462 55.480 56.048 -0.176 0.000 1.452 88 H CB 0.489 30.022 29.762 -0.382 0.000 1.461 88 H HN 0.410 nan 8.280 nan 0.000 0.488 89 V N 7.288 127.199 119.914 -0.005 0.000 2.398 89 V HA 0.157 4.276 4.120 -0.001 0.000 0.286 89 V C -0.532 175.426 176.094 -0.227 0.000 1.026 89 V CA -0.465 61.798 62.300 -0.061 0.000 0.868 89 V CB 0.839 32.660 31.823 -0.005 0.000 0.982 89 V HN 0.597 nan 8.190 nan 0.000 0.443 90 F N 4.791 124.738 119.950 -0.004 0.000 2.411 90 F HA 0.516 5.043 4.527 -0.000 0.000 0.352 90 F C 0.320 176.193 175.800 0.123 0.000 1.123 90 F CA -0.870 57.152 58.000 0.037 0.000 1.044 90 F CB 1.239 40.205 39.000 -0.057 0.000 1.135 90 F HN 0.224 nan 8.300 nan 0.000 0.461 91 I N 4.580 125.350 120.570 0.333 0.000 2.505 91 I HA -0.074 4.096 4.170 -0.001 0.000 0.287 91 I C 0.544 176.930 176.117 0.447 0.000 1.104 91 I CA 0.540 62.020 61.300 0.301 0.000 1.387 91 I CB -0.324 37.839 38.000 0.271 0.000 1.404 91 I HN 0.746 nan 8.210 nan 0.000 0.528 92 F N 4.448 124.465 119.950 0.111 0.000 2.704 92 F HA 0.445 4.971 4.527 -0.001 0.000 0.304 92 F C 1.069 176.873 175.800 0.006 0.000 1.094 92 F CA 0.563 58.635 58.000 0.121 0.000 1.275 92 F CB 0.814 39.856 39.000 0.071 0.000 1.073 92 F HN 0.649 nan 8.300 nan 0.000 0.586 93 G N 0.014 108.597 108.800 -0.363 0.000 2.354 93 G HA2 0.258 4.218 3.960 -0.001 0.000 0.582 93 G HA3 0.258 4.218 3.960 -0.001 0.000 0.582 93 G C -0.312 174.351 174.900 -0.396 0.000 1.316 93 G CA -0.652 44.009 45.100 -0.732 0.000 0.995 93 G HN 0.412 nan 8.290 nan 0.000 0.573 94 G N -1.488 107.132 108.800 -0.301 0.000 3.075 94 G HA2 0.492 4.451 3.960 -0.001 0.000 0.156 94 G HA3 0.492 4.451 3.960 -0.001 0.000 0.156 94 G C 1.145 175.920 174.900 -0.208 0.000 1.403 94 G CA 1.102 46.051 45.100 -0.252 0.000 1.033 94 G HN 1.005 nan 8.290 nan 0.000 0.589 95 Q N -0.627 119.209 119.800 0.060 0.000 2.077 95 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 95 Q C 2.559 178.606 176.000 0.078 0.000 0.989 95 Q CA 3.082 58.989 55.803 0.173 0.000 0.853 95 Q CB -0.603 28.239 28.738 0.174 0.000 0.907 95 Q HN 0.636 nan 8.270 nan 0.000 0.418 96 T N -0.774 113.787 114.554 0.011 0.000 2.777 96 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 96 T C 1.816 176.503 174.700 -0.022 0.000 1.040 96 T CA 1.136 63.236 62.100 0.000 0.000 1.141 96 T CB -0.388 68.474 68.868 -0.010 0.000 0.868 96 T HN 0.260 nan 8.240 nan 0.000 0.444 97 L N 0.014 121.183 121.223 -0.090 0.000 2.056 97 L HA 0.109 4.449 4.340 -0.001 0.000 0.207 97 L C 2.349 179.196 176.870 -0.037 0.000 1.078 97 L CA 1.461 56.237 54.840 -0.107 0.000 0.749 97 L CB -1.133 40.815 42.059 -0.186 0.000 0.901 97 L HN 0.237 nan 8.230 nan 0.000 0.433 98 Y N 0.411 120.733 120.300 0.036 0.000 2.165 98 Y HA -0.228 4.321 4.550 -0.001 0.000 0.286 98 Y C 2.590 178.431 175.900 -0.097 0.000 1.155 98 Y CA 1.536 59.630 58.100 -0.009 0.000 1.164 98 Y CB -0.826 37.617 38.460 -0.029 0.000 0.978 98 Y HN 0.336 nan 8.280 nan 0.000 0.513 99 E N -0.040 120.203 120.200 0.072 0.000 2.118 99 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 99 E C 1.936 178.554 176.600 0.031 0.000 0.992 99 E CA 1.481 57.889 56.400 0.014 0.000 0.804 99 E CB -0.169 29.541 29.700 0.016 0.000 0.741 99 E HN 0.606 nan 8.360 nan 0.000 0.458 100 E N -0.479 119.745 120.200 0.040 0.000 2.208 100 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 100 E C 1.598 178.243 176.600 0.074 0.000 0.988 100 E CA 0.659 57.087 56.400 0.047 0.000 0.828 100 E CB 0.214 29.931 29.700 0.028 0.000 0.763 100 E HN 0.194 nan 8.360 nan 0.000 0.478 101 M N -0.352 119.304 119.600 0.094 0.000 2.421 101 M HA 0.150 4.630 4.480 -0.001 0.000 0.258 101 M C 2.031 178.430 176.300 0.165 0.000 1.122 101 M CA 0.138 55.516 55.300 0.130 0.000 1.078 101 M CB -0.085 32.593 32.600 0.130 0.000 1.380 101 M HN 0.105 nan 8.290 nan 0.000 0.499 102 I N 1.343 121.994 120.570 0.135 0.000 2.264 102 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 102 I C 1.049 177.303 176.117 0.230 0.000 1.111 102 I CA 1.690 63.078 61.300 0.146 0.000 1.382 102 I CB 0.088 38.083 38.000 -0.008 0.000 1.060 102 I HN 0.149 nan 8.210 nan 0.000 0.418 103 D N 0.610 121.110 120.400 0.166 0.000 2.349 103 D HA -0.045 4.594 4.640 -0.001 0.000 0.224 103 D C 1.621 178.003 176.300 0.136 0.000 1.029 103 D CA 0.526 54.613 54.000 0.145 0.000 0.879 103 D CB 0.160 41.015 40.800 0.093 0.000 0.906 103 D HN 0.437 nan 8.370 nan 0.000 0.528 104 K N -0.025 120.480 120.400 0.176 0.000 2.399 104 K HA 0.115 4.435 4.320 -0.001 0.000 0.196 104 K C 0.978 177.703 176.600 0.209 0.000 1.117 104 K CA 0.083 56.483 56.287 0.188 0.000 0.965 104 K CB 0.634 33.288 32.500 0.257 0.000 0.983 104 K HN 0.077 nan 8.250 nan 0.000 0.531 105 V N 1.028 121.087 119.914 0.242 0.000 2.811 105 V HA 0.112 4.231 4.120 -0.001 0.000 0.302 105 V C 0.852 177.101 176.094 0.258 0.000 1.063 105 V CA -0.140 62.311 62.300 0.253 0.000 1.088 105 V CB 0.854 32.842 31.823 0.275 0.000 0.982 105 V HN 0.010 nan 8.190 nan 0.000 0.485 106 D N 2.137 122.661 120.400 0.206 0.000 2.123 106 D HA 0.004 4.643 4.640 -0.001 0.000 0.200 106 D C 0.411 176.869 176.300 0.263 0.000 0.976 106 D CA 1.951 56.051 54.000 0.166 0.000 0.831 106 D CB 0.106 40.971 40.800 0.107 0.000 0.974 106 D HN 1.019 nan 8.370 nan 0.000 0.469 107 D N -1.198 119.390 120.400 0.313 0.000 2.643 107 D HA 0.370 5.009 4.640 -0.001 0.000 0.283 107 D C -0.818 175.596 176.300 0.190 0.000 1.242 107 D CA -0.660 53.528 54.000 0.314 0.000 0.863 107 D CB 1.181 42.112 40.800 0.217 0.000 1.382 107 D HN -0.172 nan 8.370 nan 0.000 0.444 108 M N 0.128 119.721 119.600 -0.011 0.000 2.326 108 M HA 0.332 4.811 4.480 -0.001 0.000 0.292 108 M C -1.619 174.627 176.300 -0.090 0.000 1.081 108 M CA -0.701 54.545 55.300 -0.089 0.000 0.919 108 M CB 2.627 34.961 32.600 -0.443 0.000 1.634 108 M HN 0.293 nan 8.290 nan 0.000 0.451 109 Y N 3.681 124.066 120.300 0.143 0.000 2.504 109 Y HA 0.536 5.085 4.550 -0.001 0.000 0.339 109 Y C -0.204 175.729 175.900 0.054 0.000 0.974 109 Y CA -0.309 57.891 58.100 0.167 0.000 1.232 109 Y CB 0.526 39.094 38.460 0.179 0.000 1.108 109 Y HN 0.501 nan 8.280 nan 0.000 0.509 110 I N 3.034 123.645 120.570 0.069 0.000 2.377 110 I HA 0.305 4.475 4.170 -0.001 0.000 0.293 110 I C -0.232 175.845 176.117 -0.067 0.000 0.987 110 I CA -0.580 60.640 61.300 -0.133 0.000 1.185 110 I CB 1.740 39.547 38.000 -0.323 0.000 1.341 110 I HN 0.429 nan 8.210 nan 0.000 0.455 111 T N 5.704 120.171 114.554 -0.145 0.000 2.753 111 T HA 0.295 4.645 4.350 -0.001 0.000 0.297 111 T C -0.027 174.395 174.700 -0.464 0.000 0.981 111 T CA -0.432 61.519 62.100 -0.249 0.000 0.956 111 T CB 0.925 69.701 68.868 -0.152 0.000 0.936 111 T HN 0.178 nan 8.240 nan 0.000 0.463 112 V N 5.803 125.448 119.914 -0.449 0.000 2.389 112 V HA 0.215 4.334 4.120 -0.001 0.000 0.264 112 V C 0.410 176.263 176.094 -0.401 0.000 1.049 112 V CA -0.762 61.263 62.300 -0.458 0.000 0.932 112 V CB 0.125 31.793 31.823 -0.258 0.000 1.011 112 V HN 0.714 nan 8.190 nan 0.000 0.475 113 I N 5.109 125.388 120.570 -0.485 0.000 2.379 113 I HA 0.225 4.394 4.170 -0.001 0.000 0.290 113 I C 0.939 176.934 176.117 -0.203 0.000 1.063 113 I CA -0.055 60.958 61.300 -0.478 0.000 1.351 113 I CB 0.858 38.257 38.000 -1.001 0.000 1.410 113 I HN 0.618 nan 8.210 nan 0.000 0.505 114 E N 6.012 126.140 120.200 -0.120 0.000 2.392 114 E HA 0.369 4.719 4.350 -0.001 0.000 0.307 114 E C 0.568 177.165 176.600 -0.005 0.000 1.505 114 E CA -0.135 56.234 56.400 -0.052 0.000 1.716 114 E CB 0.544 30.204 29.700 -0.066 0.000 1.450 114 E HN 0.813 nan 8.360 nan 0.000 0.484 115 G N 0.502 109.335 108.800 0.055 0.000 2.708 115 G HA2 0.506 4.466 3.960 -0.001 0.000 0.289 115 G HA3 0.506 4.466 3.960 -0.001 0.000 0.289 115 G C -1.003 173.944 174.900 0.078 0.000 1.416 115 G CA -0.804 44.313 45.100 0.029 0.000 0.829 115 G HN -0.009 nan 8.290 nan 0.000 0.480 116 K N 0.696 121.045 120.400 -0.086 0.000 2.449 116 K HA 0.441 4.760 4.320 -0.001 0.000 0.257 116 K C -1.351 175.176 176.600 -0.123 0.000 0.989 116 K CA -0.250 56.040 56.287 0.005 0.000 0.916 116 K CB 1.509 34.004 32.500 -0.009 0.000 1.136 116 K HN 0.313 nan 8.250 nan 0.000 0.439 117 F N 0.950 120.937 119.950 0.062 0.000 2.440 117 F HA 0.410 4.937 4.527 -0.001 0.000 0.328 117 F C 0.929 176.698 175.800 -0.052 0.000 1.070 117 F CA -1.033 56.982 58.000 0.025 0.000 1.011 117 F CB 1.108 40.178 39.000 0.115 0.000 1.226 117 F HN 0.286 nan 8.300 nan 0.000 0.491 118 R N 0.945 121.448 120.500 0.005 0.000 2.401 118 R HA 0.523 4.863 4.340 -0.001 0.000 0.299 118 R C -0.389 175.783 176.300 -0.215 0.000 1.064 118 R CA 0.035 56.022 56.100 -0.189 0.000 1.000 118 R CB 0.074 30.088 30.300 -0.477 0.000 0.973 118 R HN 0.861 nan 8.270 nan 0.000 0.438 119 G N 1.848 110.632 108.800 -0.026 0.000 2.642 119 G HA2 0.258 4.217 3.960 -0.001 0.000 0.293 119 G HA3 0.258 4.217 3.960 -0.001 0.000 0.293 119 G C -0.929 174.142 174.900 0.286 0.000 1.341 119 G CA -0.612 44.524 45.100 0.060 0.000 0.916 119 G HN 0.747 nan 8.290 nan 0.000 0.474 120 D N -1.767 118.801 120.400 0.281 0.000 2.520 120 D HA 0.188 4.827 4.640 -0.001 0.000 0.223 120 D C 0.358 176.797 176.300 0.231 0.000 1.186 120 D CA 0.013 54.183 54.000 0.284 0.000 0.821 120 D CB 0.751 41.655 40.800 0.174 0.000 1.072 120 D HN 0.286 nan 8.370 nan 0.000 0.518 121 T N -0.011 114.575 114.554 0.053 0.000 2.921 121 T HA 0.595 4.945 4.350 -0.001 0.000 0.297 121 T C -1.107 173.536 174.700 -0.094 0.000 1.013 121 T CA -0.503 61.650 62.100 0.087 0.000 0.990 121 T CB 1.370 70.253 68.868 0.024 0.000 1.023 121 T HN -0.062 nan 8.240 nan 0.000 0.447 122 F N 1.283 121.318 119.950 0.142 0.000 2.565 122 F HA 0.606 5.133 4.527 -0.001 0.000 0.313 122 F C -0.350 175.575 175.800 0.207 0.000 1.091 122 F CA -1.318 56.779 58.000 0.162 0.000 0.915 122 F CB 1.574 40.637 39.000 0.104 0.000 1.208 122 F HN 0.531 nan 8.300 nan 0.000 0.453 123 F N 5.725 125.798 119.950 0.205 0.000 2.443 123 F HA 0.412 4.939 4.527 -0.001 0.000 0.353 123 F C -1.980 173.885 175.800 0.109 0.000 1.101 123 F CA -2.425 55.626 58.000 0.086 0.000 1.226 123 F CB 0.527 39.470 39.000 -0.095 0.000 1.140 123 F HN 0.157 nan 8.300 nan 0.000 0.557 124 P HA 0.124 nan 4.420 nan 0.000 0.269 124 P C -2.734 174.525 177.300 -0.069 0.000 1.215 124 P CA -1.129 61.835 63.100 -0.227 0.000 0.780 124 P CB -0.206 31.318 31.700 -0.293 0.000 0.898 125 P HA 0.120 nan 4.420 nan 0.000 0.269 125 P C -1.005 176.365 177.300 0.117 0.000 1.209 125 P CA 0.490 63.599 63.100 0.016 0.000 0.776 125 P CB -0.046 31.640 31.700 -0.023 0.000 0.876 126 Y N -1.869 118.424 120.300 -0.012 0.000 2.571 126 Y HA 0.742 5.291 4.550 -0.001 0.000 0.341 126 Y C -0.832 175.067 175.900 -0.001 0.000 1.076 126 Y CA -1.205 56.907 58.100 0.021 0.000 1.029 126 Y CB 0.800 39.237 38.460 -0.038 0.000 1.308 126 Y HN 0.348 nan 8.280 nan 0.000 0.461 127 T N -0.993 113.666 114.554 0.174 0.000 2.856 127 T HA 0.402 4.751 4.350 -0.001 0.000 0.283 127 T C -0.205 174.641 174.700 0.243 0.000 1.008 127 T CA -0.641 61.524 62.100 0.108 0.000 0.997 127 T CB 1.026 69.971 68.868 0.128 0.000 0.992 127 T HN 0.606 nan 8.240 nan 0.000 0.454 128 F N 1.034 121.137 119.950 0.255 0.000 2.722 128 F HA 0.048 4.574 4.527 -0.002 0.000 0.298 128 F C 2.409 178.335 175.800 0.209 0.000 1.175 128 F CA 0.566 58.736 58.000 0.284 0.000 1.462 128 F CB -0.343 38.762 39.000 0.176 0.000 1.111 128 F HN 0.796 nan 8.300 nan 0.000 0.592 129 E N -0.693 119.677 120.200 0.284 0.000 2.427 129 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 129 E C 0.640 177.286 176.600 0.078 0.000 1.028 129 E CA 1.129 57.624 56.400 0.159 0.000 0.864 129 E CB -0.196 29.568 29.700 0.108 0.000 0.813 129 E HN 0.265 nan 8.360 nan 0.000 0.514 130 D N -0.375 120.066 120.400 0.068 0.000 2.379 130 D HA 0.098 4.737 4.640 -0.001 0.000 0.208 130 D C -0.844 175.150 176.300 -0.510 0.000 1.065 130 D CA 0.315 54.180 54.000 -0.225 0.000 0.848 130 D CB 0.154 40.783 40.800 -0.285 0.000 0.949 130 D HN 0.204 nan 8.370 nan 0.000 0.509 131 W N 1.310 122.658 121.300 0.079 0.000 2.781 131 W HA 0.319 4.979 4.660 0.000 0.000 0.333 131 W C -0.066 176.531 176.519 0.131 0.000 1.047 131 W CA -1.032 56.356 57.345 0.070 0.000 1.236 131 W CB 1.253 30.729 29.460 0.027 0.000 1.394 131 W HN -0.322 nan 8.180 nan 0.000 0.466 132 E N 1.720 122.079 120.200 0.266 0.000 2.283 132 E HA 0.426 4.776 4.350 -0.001 0.000 0.278 132 E C -0.864 175.848 176.600 0.187 0.000 1.027 132 E CA -0.504 56.006 56.400 0.184 0.000 0.843 132 E CB 1.150 30.896 29.700 0.077 0.000 1.062 132 E HN 0.289 nan 8.360 nan 0.000 0.401 133 V N 5.417 125.432 119.914 0.168 0.000 2.352 133 V HA 0.134 4.253 4.120 -0.001 0.000 0.253 133 V C 1.082 177.208 176.094 0.053 0.000 1.083 133 V CA 0.486 62.864 62.300 0.129 0.000 0.993 133 V CB 0.006 31.891 31.823 0.104 0.000 1.111 133 V HN 0.898 nan 8.190 nan 0.000 0.490 134 A N 4.409 127.224 122.820 -0.008 0.000 1.929 134 A HA 0.152 4.471 4.320 -0.001 0.000 0.216 134 A C 1.135 178.759 177.584 0.068 0.000 1.176 134 A CA 1.260 53.285 52.037 -0.020 0.000 0.628 134 A CB 0.012 18.900 19.000 -0.188 0.000 0.816 134 A HN 1.008 nan 8.150 nan 0.000 0.444 135 S N -2.645 113.117 115.700 0.103 0.000 2.552 135 S HA 0.576 5.045 4.470 -0.001 0.000 0.272 135 S C -0.818 173.858 174.600 0.125 0.000 1.150 135 S CA 0.133 58.408 58.200 0.126 0.000 0.849 135 S CB 1.271 64.574 63.200 0.172 0.000 1.113 135 S HN 0.805 nan 8.310 nan 0.000 0.458 136 S N 1.055 116.813 115.700 0.096 0.000 2.750 136 S HA 0.603 5.072 4.470 -0.001 0.000 0.276 136 S C -1.655 172.983 174.600 0.063 0.000 1.165 136 S CA -0.461 57.783 58.200 0.075 0.000 1.047 136 S CB 0.711 63.929 63.200 0.030 0.000 1.056 136 S HN 1.016 nan 8.310 nan 0.000 0.481 137 V N 5.107 125.077 119.914 0.093 0.000 2.407 137 V HA 0.431 4.550 4.120 -0.001 0.000 0.291 137 V C 0.065 176.181 176.094 0.036 0.000 1.018 137 V CA -0.816 61.541 62.300 0.095 0.000 0.842 137 V CB 1.545 33.470 31.823 0.169 0.000 0.996 137 V HN 0.866 nan 8.190 nan 0.000 0.426 138 E N 2.947 123.117 120.200 -0.049 0.000 2.417 138 E HA 0.272 4.621 4.350 -0.001 0.000 0.261 138 E C 0.729 177.209 176.600 -0.199 0.000 1.000 138 E CA 0.112 56.410 56.400 -0.170 0.000 0.919 138 E CB 1.045 30.662 29.700 -0.138 0.000 0.955 138 E HN 0.860 nan 8.360 nan 0.000 0.455 139 G N 3.268 111.750 108.800 -0.531 0.000 2.503 139 G HA2 0.082 4.041 3.960 -0.001 0.000 0.257 139 G HA3 0.082 4.041 3.960 -0.001 0.000 0.257 139 G C -0.308 174.349 174.900 -0.404 0.000 1.214 139 G CA -0.558 44.194 45.100 -0.580 0.000 0.839 139 G HN 0.361 nan 8.290 nan 0.000 0.559 140 K N 1.111 121.464 120.400 -0.077 0.000 2.201 140 K HA 0.270 4.589 4.320 -0.001 0.000 0.278 140 K C -0.126 176.507 176.600 0.056 0.000 1.027 140 K CA -0.292 55.988 56.287 -0.012 0.000 0.909 140 K CB 1.770 34.292 32.500 0.037 0.000 1.062 140 K HN 0.272 nan 8.250 nan 0.000 0.465 141 L N 3.511 124.749 121.223 0.026 0.000 2.326 141 L HA 0.206 4.545 4.340 -0.001 0.000 0.278 141 L C 0.182 177.083 176.870 0.051 0.000 1.092 141 L CA -0.028 54.848 54.840 0.060 0.000 0.810 141 L CB 0.654 42.730 42.059 0.029 0.000 1.153 141 L HN 0.836 nan 8.230 nan 0.000 0.439 142 D N 0.048 120.484 120.400 0.060 0.000 3.103 142 D HA 0.089 4.729 4.640 -0.001 0.000 0.337 142 D C 0.525 176.849 176.300 0.040 0.000 1.356 142 D CA -0.567 53.460 54.000 0.044 0.000 0.951 142 D CB 0.210 41.037 40.800 0.045 0.000 1.438 142 D HN 0.411 nan 8.370 nan 0.000 0.562 143 E N 0.491 120.710 120.200 0.032 0.000 2.085 143 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 143 E C 0.885 177.502 176.600 0.029 0.000 0.994 143 E CA 1.212 57.627 56.400 0.025 0.000 0.801 143 E CB -0.348 29.363 29.700 0.018 0.000 0.743 143 E HN 0.400 nan 8.360 nan 0.000 0.453 144 K N 0.435 120.856 120.400 0.035 0.000 2.374 144 K HA 0.188 4.507 4.320 -0.001 0.000 0.196 144 K C 0.076 176.706 176.600 0.051 0.000 1.023 144 K CA -0.062 56.246 56.287 0.036 0.000 1.103 144 K CB 0.509 33.029 32.500 0.033 0.000 0.848 144 K HN 0.118 nan 8.250 nan 0.000 0.528 145 N N 1.255 119.992 118.700 0.061 0.000 2.617 145 N HA 0.054 4.794 4.740 -0.001 0.000 0.263 145 N C 0.032 175.594 175.510 0.087 0.000 1.074 145 N CA 0.073 53.164 53.050 0.068 0.000 0.841 145 N CB 1.802 40.348 38.487 0.098 0.000 1.221 145 N HN 0.014 nan 8.380 nan 0.000 0.529 146 T N -2.088 112.513 114.554 0.078 0.000 3.044 146 T HA 0.347 4.697 4.350 -0.001 0.000 0.260 146 T C 0.588 175.336 174.700 0.081 0.000 1.019 146 T CA 0.074 62.219 62.100 0.074 0.000 0.921 146 T CB 0.076 68.982 68.868 0.063 0.000 1.053 146 T HN 0.229 nan 8.240 nan 0.000 0.533 147 I N 2.578 123.204 120.570 0.094 0.000 2.377 147 I HA 0.458 4.628 4.170 -0.001 0.000 0.293 147 I C -2.662 173.538 176.117 0.139 0.000 0.987 147 I CA -3.033 58.323 61.300 0.093 0.000 1.185 147 I CB 1.644 39.707 38.000 0.105 0.000 1.341 147 I HN -0.145 nan 8.210 nan 0.000 0.455 148 P HA 0.136 nan 4.420 nan 0.000 0.268 148 P C -1.165 176.131 177.300 -0.007 0.000 1.205 148 P CA 0.336 63.441 63.100 0.008 0.000 0.771 148 P CB 0.392 32.061 31.700 -0.052 0.000 0.858 149 H N -1.085 117.825 119.070 -0.266 0.000 3.079 149 H HA 0.545 5.100 4.556 -0.001 0.000 0.356 149 H C -1.537 173.485 175.328 -0.511 0.000 1.221 149 H CA -0.836 54.958 56.048 -0.423 0.000 1.185 149 H CB 0.613 30.058 29.762 -0.529 0.000 1.882 149 H HN 0.170 nan 8.280 nan 0.000 0.543 150 T N 2.760 117.002 114.554 -0.519 0.000 2.879 150 T HA 0.377 4.727 4.350 -0.001 0.000 0.290 150 T C -0.659 173.745 174.700 -0.494 0.000 0.993 150 T CA -0.565 61.250 62.100 -0.475 0.000 0.975 150 T CB 0.673 69.399 68.868 -0.238 0.000 0.981 150 T HN 0.316 nan 8.240 nan 0.000 0.439 151 F N 3.055 122.918 119.950 -0.145 0.000 2.421 151 F HA 0.480 5.007 4.527 -0.001 0.000 0.358 151 F C 0.255 176.037 175.800 -0.029 0.000 1.115 151 F CA -1.054 56.853 58.000 -0.154 0.000 1.160 151 F CB 0.313 39.141 39.000 -0.286 0.000 1.123 151 F HN 0.211 nan 8.300 nan 0.000 0.508 152 L N 3.881 125.197 121.223 0.155 0.000 2.317 152 L HA 0.416 4.755 4.340 -0.001 0.000 0.281 152 L C -0.250 176.736 176.870 0.194 0.000 1.024 152 L CA -0.671 54.260 54.840 0.151 0.000 0.810 152 L CB 1.686 43.814 42.059 0.115 0.000 1.240 152 L HN 0.628 nan 8.230 nan 0.000 0.427 153 H N 4.198 123.291 119.070 0.038 0.000 2.595 153 H HA 0.423 4.978 4.556 -0.001 0.000 0.313 153 H C -1.466 173.823 175.328 -0.065 0.000 1.023 153 H CA -0.993 54.978 56.048 -0.129 0.000 1.218 153 H CB 1.378 31.060 29.762 -0.133 0.000 1.403 153 H HN 0.290 nan 8.280 nan 0.000 0.477 154 L N 6.799 127.926 121.223 -0.159 0.000 2.322 154 L HA 0.409 4.748 4.340 -0.001 0.000 0.281 154 L C -0.343 176.523 176.870 -0.006 0.000 1.014 154 L CA -0.487 54.315 54.840 -0.064 0.000 0.815 154 L CB 1.485 43.474 42.059 -0.117 0.000 1.247 154 L HN 0.604 nan 8.230 nan 0.000 0.421 155 I N 2.832 123.469 120.570 0.111 0.000 2.433 155 I HA 0.432 4.601 4.170 -0.001 0.000 0.292 155 I C 0.366 176.596 176.117 0.189 0.000 1.001 155 I CA -0.920 60.461 61.300 0.135 0.000 1.119 155 I CB 1.702 39.660 38.000 -0.071 0.000 1.289 155 I HN 0.507 nan 8.210 nan 0.000 0.438 156 R N 5.750 126.247 120.500 -0.004 0.000 2.502 156 R HA 0.080 4.420 4.340 -0.001 0.000 0.292 156 R C -0.039 176.086 176.300 -0.292 0.000 0.998 156 R CA 0.154 55.921 56.100 -0.556 0.000 1.056 156 R CB 0.491 30.447 30.300 -0.574 0.000 0.939 156 R HN 0.561 nan 8.270 nan 0.000 0.411 157 K N 0.000 120.212 120.400 -0.314 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.187 56.287 -0.168 0.000 0.838 157 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543