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 3cnw_1_A DATA FIRST_RESID 4 DATA SEQUENCE AHTTTSXEIF GSPEQVWQLI GGFNSLPDWL PYIPSSKLTE GGRVRHLANP DATA SEQUENCE DGDTIIERLE VFNDKERYYT YSIXNAPFPV TNYLSTIQVK EGTESNTSLV DATA SEQUENCE EWSGTFTPVE VSDEEAINLF HGIYSDGLKA LQQAFLDLEH H 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 176.874 177.584 -1.183 0.000 1.274 4 A CA 0.000 51.681 52.037 -0.594 0.000 0.836 4 A CB 0.000 18.867 19.000 -0.222 0.000 0.831 5 H N -0.430 118.366 119.070 -0.455 0.000 2.961 5 H HA 0.857 5.413 4.556 0.001 0.000 0.371 5 H C -1.043 174.174 175.328 -0.185 0.000 1.190 5 H CA -0.007 55.788 56.048 -0.421 0.000 1.138 5 H CB 2.331 31.951 29.762 -0.236 0.000 1.816 5 H HN 0.842 nan 8.280 nan 0.000 0.551 6 T N 1.037 115.634 114.554 0.073 0.000 3.047 6 T HA 0.427 4.778 4.350 0.001 0.000 0.340 6 T C -1.339 173.536 174.700 0.292 0.000 1.421 6 T CA -0.386 61.852 62.100 0.230 0.000 1.090 6 T CB 1.428 70.514 68.868 0.363 0.000 1.292 6 T HN 0.665 nan 8.240 nan 0.000 0.480 7 T N 2.884 117.611 114.554 0.288 0.000 2.900 7 T HA 0.738 5.088 4.350 0.001 0.000 0.303 7 T C -1.087 173.774 174.700 0.269 0.000 1.142 7 T CA -0.658 61.582 62.100 0.233 0.000 1.007 7 T CB 2.022 70.961 68.868 0.119 0.000 1.156 7 T HN 0.648 nan 8.240 nan 0.000 0.490 8 T N 1.561 116.228 114.554 0.188 0.000 2.912 8 T HA 0.743 5.094 4.350 0.001 0.000 0.299 8 T C -0.548 174.223 174.700 0.118 0.000 1.052 8 T CA -0.624 61.559 62.100 0.138 0.000 0.996 8 T CB 1.904 70.769 68.868 -0.006 0.000 1.070 8 T HN 0.530 nan 8.240 nan 0.000 0.465 12 I N 1.771 122.155 120.570 -0.310 0.000 2.569 12 I HA 0.342 4.512 4.170 0.001 0.000 0.296 12 I C -0.613 175.288 176.117 -0.360 0.000 1.028 12 I CA -0.466 60.641 61.300 -0.322 0.000 1.082 12 I CB 0.866 38.676 38.000 -0.317 0.000 1.264 12 I HN 0.424 nan 8.210 nan 0.000 0.429 13 F N 4.158 124.081 119.950 -0.045 0.000 2.619 13 F HA 0.607 5.135 4.527 0.001 0.000 0.350 13 F C 0.918 176.694 175.800 -0.040 0.000 1.259 13 F CA -0.408 57.590 58.000 -0.004 0.000 1.204 13 F CB -0.020 39.028 39.000 0.079 0.000 1.556 13 F HN 0.448 nan 8.300 nan 0.000 0.650 14 G N 0.465 109.230 108.800 -0.058 0.000 2.716 14 G HA2 0.373 4.334 3.960 0.001 0.000 0.299 14 G HA3 0.373 4.334 3.960 0.001 0.000 0.299 14 G C -0.785 174.025 174.900 -0.150 0.000 1.450 14 G CA -0.964 44.041 45.100 -0.158 0.000 0.968 14 G HN 0.447 nan 8.290 nan 0.000 0.566 15 S N 2.296 117.973 115.700 -0.039 0.000 2.559 15 S HA 0.222 4.693 4.470 0.001 0.000 0.282 15 S C -1.204 173.353 174.600 -0.071 0.000 1.336 15 S CA -0.093 58.088 58.200 -0.032 0.000 1.037 15 S CB 1.448 64.656 63.200 0.013 0.000 0.853 15 S HN 0.252 nan 8.310 nan 0.000 0.523 16 P HA -0.081 nan 4.420 nan 0.000 0.218 16 P C 1.045 178.339 177.300 -0.009 0.000 1.148 16 P CA 1.285 64.344 63.100 -0.069 0.000 0.822 16 P CB 0.018 31.669 31.700 -0.082 0.000 0.784 17 E N -0.767 119.443 120.200 0.017 0.000 2.107 17 E HA -0.155 4.196 4.350 0.001 0.000 0.191 17 E C 2.148 178.829 176.600 0.135 0.000 0.982 17 E CA 1.049 57.502 56.400 0.088 0.000 0.809 17 E CB -0.632 29.108 29.700 0.067 0.000 0.756 17 E HN 0.385 nan 8.360 nan 0.000 0.459 18 Q N 0.052 119.907 119.800 0.092 0.000 2.020 18 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 18 Q C 2.305 178.396 176.000 0.151 0.000 0.982 18 Q CA 1.610 57.503 55.803 0.150 0.000 0.838 18 Q CB -0.238 28.621 28.738 0.201 0.000 0.899 18 Q HN 0.175 nan 8.270 nan 0.000 0.423 19 V N 0.803 120.682 119.914 -0.059 0.000 2.392 19 V HA -0.258 3.863 4.120 0.001 0.000 0.249 19 V C 1.826 177.926 176.094 0.010 0.000 1.059 19 V CA 1.728 63.933 62.300 -0.158 0.000 1.051 19 V CB -0.801 30.813 31.823 -0.347 0.000 0.658 19 V HN 0.592 nan 8.190 nan 0.000 0.455 20 W N 0.336 121.571 121.300 -0.107 0.000 2.436 20 W HA -0.127 4.534 4.660 0.001 0.000 0.284 20 W C 2.284 178.801 176.519 -0.003 0.000 1.225 20 W CA 1.139 58.442 57.345 -0.070 0.000 1.271 20 W CB -0.075 29.351 29.460 -0.058 0.000 1.114 20 W HN 0.284 nan 8.180 nan 0.000 0.559 21 Q N 0.365 120.203 119.800 0.064 0.000 2.170 21 Q HA -0.195 4.146 4.340 0.001 0.000 0.203 21 Q C 2.227 178.174 176.000 -0.088 0.000 0.976 21 Q CA 1.100 56.890 55.803 -0.022 0.000 0.858 21 Q CB -0.587 28.197 28.738 0.077 0.000 0.907 21 Q HN 0.354 nan 8.270 nan 0.000 0.433 22 L N 0.691 121.884 121.223 -0.050 0.000 2.249 22 L HA 0.033 4.373 4.340 0.001 0.000 0.207 22 L C 1.848 178.604 176.870 -0.189 0.000 1.090 22 L CA 1.084 55.893 54.840 -0.052 0.000 0.802 22 L CB -0.110 41.988 42.059 0.064 0.000 0.947 22 L HN 0.206 nan 8.230 nan 0.000 0.453 23 I N -5.014 115.329 120.570 -0.378 0.000 4.082 23 I HA 0.317 4.488 4.170 0.001 0.000 0.337 23 I C 1.774 177.694 176.117 -0.327 0.000 1.352 23 I CA 0.468 61.465 61.300 -0.504 0.000 1.097 23 I CB -0.093 37.267 38.000 -1.068 0.000 1.048 23 I HN -0.018 nan 8.210 nan 0.000 0.393 24 G N 1.474 109.829 108.800 -0.741 0.000 2.650 24 G HA2 0.124 4.085 3.960 0.001 0.000 0.214 24 G HA3 0.124 4.085 3.960 0.001 0.000 0.214 24 G C 0.918 175.538 174.900 -0.466 0.000 1.136 24 G CA 0.336 44.684 45.100 -1.253 0.000 0.789 24 G HN 0.512 nan 8.290 nan 0.000 0.536 25 G N -0.208 108.431 108.800 -0.269 0.000 2.361 25 G HA2 0.302 4.263 3.960 0.001 0.000 0.260 25 G HA3 0.302 4.263 3.960 0.001 0.000 0.260 25 G C 0.319 175.141 174.900 -0.130 0.000 1.261 25 G CA -0.654 44.352 45.100 -0.157 0.000 0.897 25 G HN 0.026 nan 8.290 nan 0.000 0.499 26 F N 2.086 121.807 119.950 -0.383 0.000 2.333 26 F HA -0.081 4.447 4.527 0.001 0.000 0.300 26 F C 1.942 177.628 175.800 -0.191 0.000 1.083 26 F CA 1.217 58.968 58.000 -0.415 0.000 1.395 26 F CB 0.264 39.036 39.000 -0.379 0.000 1.056 26 F HN 0.581 nan 8.300 nan 0.000 0.529 27 N N -0.804 117.818 118.700 -0.130 0.000 2.214 27 N HA 0.014 4.754 4.740 0.001 0.000 0.214 27 N C 0.505 175.966 175.510 -0.082 0.000 1.132 27 N CA 0.301 53.266 53.050 -0.143 0.000 0.856 27 N CB 0.220 38.663 38.487 -0.073 0.000 1.020 27 N HN 0.043 nan 8.380 nan 0.000 0.509 28 S N 0.349 116.032 115.700 -0.028 0.000 2.577 28 S HA 0.196 4.666 4.470 0.001 0.000 0.219 28 S C 1.735 176.411 174.600 0.127 0.000 0.962 28 S CA -0.412 57.831 58.200 0.071 0.000 0.921 28 S CB 0.260 63.529 63.200 0.115 0.000 0.789 28 S HN 0.319 nan 8.310 nan 0.000 0.497 29 L N 2.193 123.397 121.223 -0.032 0.000 2.081 29 L HA -0.088 4.253 4.340 0.001 0.000 0.212 29 L C -0.590 176.061 176.870 -0.366 0.000 1.080 29 L CA 1.327 55.977 54.840 -0.318 0.000 0.754 29 L CB -1.635 40.268 42.059 -0.261 0.000 0.893 29 L HN 0.220 nan 8.230 nan 0.000 0.433 30 P HA -0.121 nan 4.420 nan 0.000 0.230 30 P C 0.452 177.730 177.300 -0.038 0.000 1.158 30 P CA 1.115 64.148 63.100 -0.111 0.000 0.769 30 P CB -0.029 31.626 31.700 -0.075 0.000 0.807 31 D N -1.158 119.269 120.400 0.045 0.000 2.347 31 D HA -0.046 4.594 4.640 0.001 0.000 0.215 31 D C 1.415 177.887 176.300 0.287 0.000 0.976 31 D CA 0.746 54.841 54.000 0.159 0.000 0.884 31 D CB -0.089 40.841 40.800 0.216 0.000 0.915 31 D HN 0.497 nan 8.370 nan 0.000 0.526 32 W N -0.518 120.814 121.300 0.054 0.000 1.425 32 W HA 0.214 4.874 4.660 0.001 0.000 0.185 32 W C -0.721 175.873 176.519 0.126 0.000 0.771 32 W CA -0.335 57.061 57.345 0.086 0.000 0.826 32 W CB -0.054 29.465 29.460 0.099 0.000 0.831 32 W HN -0.227 nan 8.180 nan 0.000 0.503 33 L N 4.995 125.911 121.223 -0.512 0.000 2.283 33 L HA 0.511 4.852 4.340 0.001 0.000 0.281 33 L C -1.548 175.254 176.870 -0.114 0.000 1.033 33 L CA -2.081 52.514 54.840 -0.407 0.000 0.848 33 L CB 1.121 42.742 42.059 -0.731 0.000 1.226 33 L HN -0.379 nan 8.230 nan 0.000 0.429 34 P HA -0.250 nan 4.420 nan 0.000 0.217 34 P C 0.883 178.219 177.300 0.060 0.000 1.148 34 P CA 1.424 64.551 63.100 0.045 0.000 0.828 34 P CB -0.075 31.674 31.700 0.081 0.000 0.783 35 Y N -0.302 119.974 120.300 -0.041 0.000 2.421 35 Y HA -0.035 4.516 4.550 0.001 0.000 0.292 35 Y C 0.630 176.509 175.900 -0.035 0.000 1.136 35 Y CA 0.796 58.878 58.100 -0.029 0.000 1.255 35 Y CB 0.031 38.483 38.460 -0.014 0.000 0.991 35 Y HN -0.168 nan 8.280 nan 0.000 0.552 36 I N 2.195 122.715 120.570 -0.084 0.000 2.621 36 I HA 0.217 4.388 4.170 0.001 0.000 0.276 36 I C -2.039 173.996 176.117 -0.137 0.000 1.118 36 I CA -2.510 58.699 61.300 -0.153 0.000 1.159 36 I CB 0.713 38.658 38.000 -0.093 0.000 1.357 36 I HN -0.027 nan 8.210 nan 0.000 0.513 37 P HA -0.060 nan 4.420 nan 0.000 0.220 37 P C 0.533 177.782 177.300 -0.086 0.000 1.148 37 P CA 1.049 64.090 63.100 -0.097 0.000 0.803 37 P CB 0.563 32.205 31.700 -0.096 0.000 0.782 38 S N -1.606 114.037 115.700 -0.096 0.000 2.548 38 S HA 0.629 5.100 4.470 0.001 0.000 0.276 38 S C -1.092 173.461 174.600 -0.078 0.000 1.129 38 S CA -0.492 57.661 58.200 -0.077 0.000 0.931 38 S CB 1.110 64.269 63.200 -0.068 0.000 1.068 38 S HN -0.123 nan 8.310 nan 0.000 0.480 39 S N 2.667 118.325 115.700 -0.070 0.000 2.569 39 S HA 0.754 5.224 4.470 0.001 0.000 0.280 39 S C -1.682 172.886 174.600 -0.053 0.000 1.111 39 S CA -0.682 57.474 58.200 -0.074 0.000 0.887 39 S CB 1.450 64.582 63.200 -0.113 0.000 1.095 39 S HN 0.852 nan 8.310 nan 0.000 0.476 40 K N 3.518 123.900 120.400 -0.030 0.000 2.527 40 K HA 0.580 4.901 4.320 0.001 0.000 0.260 40 K C -1.822 174.791 176.600 0.021 0.000 0.937 40 K CA -0.738 55.537 56.287 -0.020 0.000 0.826 40 K CB 1.204 33.677 32.500 -0.045 0.000 1.359 40 K HN 0.646 nan 8.250 nan 0.000 0.434 41 L N 2.636 123.869 121.223 0.016 0.000 2.334 41 L HA 0.571 4.912 4.340 0.001 0.000 0.273 41 L C 0.156 177.061 176.870 0.059 0.000 1.013 41 L CA -0.712 54.170 54.840 0.069 0.000 0.816 41 L CB 1.991 44.086 42.059 0.060 0.000 1.278 41 L HN 0.972 nan 8.230 nan 0.000 0.431 42 T N -2.615 112.007 114.554 0.114 0.000 2.804 42 T HA 0.374 4.725 4.350 0.001 0.000 0.290 42 T C -0.244 174.510 174.700 0.090 0.000 1.099 42 T CA -0.611 61.536 62.100 0.079 0.000 1.011 42 T CB 1.944 70.870 68.868 0.096 0.000 1.291 42 T HN 0.612 nan 8.240 nan 0.000 0.523 43 E N -0.193 120.045 120.200 0.064 0.000 2.389 43 E HA -0.224 4.127 4.350 0.001 0.000 0.243 43 E C 0.976 177.595 176.600 0.030 0.000 1.154 43 E CA 1.092 57.523 56.400 0.052 0.000 0.723 43 E CB -1.851 27.892 29.700 0.072 0.000 1.261 43 E HN 1.789 nan 8.360 nan 0.000 0.390 44 G N -1.325 107.486 108.800 0.018 0.000 2.187 44 G HA2 -0.243 3.717 3.960 0.001 0.000 0.261 44 G HA3 -0.243 3.717 3.960 0.001 0.000 0.261 44 G C 0.984 175.878 174.900 -0.009 0.000 1.000 44 G CA 1.330 46.429 45.100 -0.001 0.000 0.718 44 G HN 1.548 nan 8.290 nan 0.000 0.519 45 G N -1.603 107.208 108.800 0.019 0.000 2.231 45 G HA2 -0.216 3.745 3.960 0.001 0.000 0.206 45 G HA3 -0.216 3.745 3.960 0.001 0.000 0.206 45 G C 0.948 175.870 174.900 0.037 0.000 0.996 45 G CA 0.864 45.980 45.100 0.026 0.000 0.645 45 G HN 0.844 nan 8.290 nan 0.000 0.498 46 R N -0.372 120.133 120.500 0.008 0.000 2.193 46 R HA 0.338 4.679 4.340 0.001 0.000 0.213 46 R C 0.585 176.948 176.300 0.106 0.000 1.055 46 R CA 1.148 57.217 56.100 -0.051 0.000 0.995 46 R CB 0.306 30.586 30.300 -0.032 0.000 0.893 46 R HN 0.322 nan 8.270 nan 0.000 0.459 47 V N 1.874 121.939 119.914 0.253 0.000 2.604 47 V HA 0.331 4.452 4.120 0.001 0.000 0.305 47 V C -0.466 175.844 176.094 0.360 0.000 1.043 47 V CA -1.013 61.497 62.300 0.350 0.000 0.888 47 V CB 1.856 33.810 31.823 0.219 0.000 0.995 47 V HN 0.237 nan 8.190 nan 0.000 0.429 48 R N 1.995 122.647 120.500 0.252 0.000 2.670 48 R HA 0.716 5.057 4.340 0.001 0.000 0.289 48 R C -1.457 174.839 176.300 -0.006 0.000 0.965 48 R CA -0.854 55.261 56.100 0.024 0.000 0.899 48 R CB 1.621 31.659 30.300 -0.438 0.000 1.173 48 R HN 0.703 nan 8.270 nan 0.000 0.456 49 H N 2.689 121.725 119.070 -0.057 0.000 2.581 49 H HA 0.384 4.941 4.556 0.001 0.000 0.308 49 H C -0.519 174.762 175.328 -0.078 0.000 1.040 49 H CA -0.399 55.621 56.048 -0.047 0.000 1.231 49 H CB 1.150 30.892 29.762 -0.034 0.000 1.396 49 H HN 0.345 nan 8.280 nan 0.000 0.467 50 L N 1.734 122.947 121.223 -0.016 0.000 2.334 50 L HA 0.793 5.134 4.340 0.001 0.000 0.272 50 L C 0.141 176.967 176.870 -0.073 0.000 1.020 50 L CA -1.302 53.506 54.840 -0.053 0.000 0.812 50 L CB 1.646 43.671 42.059 -0.056 0.000 1.264 50 L HN 0.547 nan 8.230 nan 0.000 0.439 51 A N 1.752 124.509 122.820 -0.105 0.000 2.331 51 A HA 0.622 4.942 4.320 0.001 0.000 0.320 51 A C -0.694 176.754 177.584 -0.227 0.000 1.138 51 A CA -0.707 51.248 52.037 -0.137 0.000 0.790 51 A CB 0.982 19.916 19.000 -0.109 0.000 1.206 51 A HN 0.795 nan 8.150 nan 0.000 0.470 52 N N 2.208 120.729 118.700 -0.298 0.000 2.478 52 N HA 0.447 5.187 4.740 0.001 0.000 0.275 52 N C -2.464 172.822 175.510 -0.374 0.000 1.221 52 N CA -2.079 50.645 53.050 -0.544 0.000 0.979 52 N CB 0.114 38.231 38.487 -0.617 0.000 1.202 52 N HN 0.108 nan 8.380 nan 0.000 0.564 53 P HA -0.101 nan 4.420 nan 0.000 0.217 53 P C -0.081 177.142 177.300 -0.127 0.000 1.148 53 P CA 1.408 64.394 63.100 -0.190 0.000 0.834 53 P CB 0.119 31.748 31.700 -0.118 0.000 0.783 54 D N -1.895 118.430 120.400 -0.125 0.000 2.319 54 D HA 0.121 4.762 4.640 0.001 0.000 0.230 54 D C 1.514 177.758 176.300 -0.093 0.000 1.094 54 D CA 0.784 54.732 54.000 -0.086 0.000 0.856 54 D CB -0.462 40.300 40.800 -0.064 0.000 0.915 54 D HN 0.138 nan 8.370 nan 0.000 0.517 55 G N 1.230 109.962 108.800 -0.113 0.000 2.168 55 G HA2 -0.258 3.703 3.960 0.001 0.000 0.263 55 G HA3 -0.258 3.703 3.960 0.001 0.000 0.263 55 G C 0.134 174.971 174.900 -0.104 0.000 0.977 55 G CA -0.014 45.027 45.100 -0.099 0.000 0.659 55 G HN 0.270 nan 8.290 nan 0.000 0.533 56 D N 0.654 120.976 120.400 -0.130 0.000 2.382 56 D HA 0.397 5.038 4.640 0.001 0.000 0.240 56 D C 0.581 176.793 176.300 -0.147 0.000 1.146 56 D CA 0.747 54.662 54.000 -0.141 0.000 0.897 56 D CB 0.799 41.489 40.800 -0.184 0.000 1.197 56 D HN 0.096 nan 8.370 nan 0.000 0.432 57 T N 1.772 116.248 114.554 -0.129 0.000 2.837 57 T HA 0.517 4.868 4.350 0.001 0.000 0.285 57 T C 0.310 174.921 174.700 -0.148 0.000 0.984 57 T CA -0.408 61.630 62.100 -0.103 0.000 1.049 57 T CB 0.650 69.490 68.868 -0.045 0.000 0.947 57 T HN 0.156 nan 8.240 nan 0.000 0.472 58 I N 3.840 124.333 120.570 -0.128 0.000 2.439 58 I HA 0.442 4.613 4.170 0.001 0.000 0.285 58 I C -0.636 175.420 176.117 -0.101 0.000 1.021 58 I CA -0.615 60.612 61.300 -0.122 0.000 1.091 58 I CB 1.546 39.505 38.000 -0.068 0.000 1.242 58 I HN 0.455 nan 8.210 nan 0.000 0.439 59 I N 6.426 126.929 120.570 -0.111 0.000 2.362 59 I HA 0.392 4.563 4.170 0.001 0.000 0.289 59 I C -0.261 175.870 176.117 0.023 0.000 0.994 59 I CA -0.342 60.854 61.300 -0.173 0.000 1.158 59 I CB 1.231 39.050 38.000 -0.300 0.000 1.315 59 I HN 0.566 nan 8.210 nan 0.000 0.451 60 E N 5.674 125.936 120.200 0.103 0.000 2.336 60 E HA 0.599 4.949 4.350 0.001 0.000 0.267 60 E C -0.902 175.966 176.600 0.447 0.000 0.906 60 E CA -1.142 55.458 56.400 0.332 0.000 0.781 60 E CB 3.009 32.982 29.700 0.455 0.000 1.261 60 E HN 0.440 nan 8.360 nan 0.000 0.436 61 R N 1.844 122.638 120.500 0.490 0.000 2.599 61 R HA 0.372 4.713 4.340 0.001 0.000 0.295 61 R C -1.303 175.168 176.300 0.285 0.000 0.963 61 R CA -0.840 55.477 56.100 0.361 0.000 0.883 61 R CB 0.942 31.370 30.300 0.214 0.000 1.171 61 R HN 0.443 nan 8.270 nan 0.000 0.450 62 L N 3.846 124.966 121.223 -0.171 0.000 2.410 62 L HA 0.178 4.519 4.340 0.001 0.000 0.273 62 L C 0.343 177.181 176.870 -0.052 0.000 1.144 62 L CA 0.722 55.319 54.840 -0.406 0.000 0.863 62 L CB 1.005 42.493 42.059 -0.951 0.000 1.140 62 L HN 0.824 nan 8.230 nan 0.000 0.463 63 E N 3.820 124.076 120.200 0.094 0.000 2.175 63 E HA 0.228 4.579 4.350 0.001 0.000 0.195 63 E C -0.496 176.171 176.600 0.111 0.000 0.934 63 E CA 0.605 57.069 56.400 0.107 0.000 0.870 63 E CB 0.580 30.363 29.700 0.138 0.000 0.838 63 E HN 0.445 nan 8.360 nan 0.000 0.474 64 V N 1.107 121.125 119.914 0.173 0.000 2.808 64 V HA 0.433 4.554 4.120 0.001 0.000 0.308 64 V C -1.335 174.895 176.094 0.227 0.000 1.099 64 V CA -0.943 61.465 62.300 0.180 0.000 0.920 64 V CB 2.430 34.388 31.823 0.224 0.000 1.014 64 V HN 0.130 nan 8.190 nan 0.000 0.425 65 F N 3.455 123.370 119.950 -0.058 0.000 2.588 65 F HA 0.681 5.209 4.527 0.001 0.000 0.314 65 F C -0.839 174.825 175.800 -0.227 0.000 1.134 65 F CA -0.385 57.560 58.000 -0.090 0.000 0.961 65 F CB 1.986 40.971 39.000 -0.026 0.000 1.239 65 F HN 0.562 nan 8.300 nan 0.000 0.448 66 N N 4.679 122.719 118.700 -1.101 0.000 2.519 66 N HA 0.184 4.925 4.740 0.001 0.000 0.286 66 N C -0.251 174.645 175.510 -1.024 0.000 1.079 66 N CA -0.415 52.116 53.050 -0.865 0.000 0.878 66 N CB 1.424 39.395 38.487 -0.860 0.000 1.375 66 N HN 0.762 nan 8.380 nan 0.000 0.514 67 D N 2.098 122.111 120.400 -0.644 0.000 2.084 67 D HA -0.118 4.522 4.640 0.001 0.000 0.196 67 D C 1.582 177.630 176.300 -0.419 0.000 0.985 67 D CA 1.383 55.202 54.000 -0.301 0.000 0.826 67 D CB 0.402 41.333 40.800 0.219 0.000 0.978 67 D HN 0.368 nan 8.370 nan 0.000 0.456 68 K N 0.707 120.948 120.400 -0.265 0.000 2.032 68 K HA -0.110 4.211 4.320 0.001 0.000 0.209 68 K C 1.493 177.905 176.600 -0.313 0.000 1.048 68 K CA 1.420 57.572 56.287 -0.225 0.000 0.927 68 K CB -0.107 32.318 32.500 -0.126 0.000 0.712 68 K HN 0.268 nan 8.250 nan 0.000 0.441 69 E N 0.358 120.358 120.200 -0.333 0.000 2.476 69 E HA 0.057 4.407 4.350 0.001 0.000 0.191 69 E C -0.744 175.607 176.600 -0.414 0.000 1.064 69 E CA -0.146 56.106 56.400 -0.246 0.000 0.866 69 E CB 0.062 29.759 29.700 -0.005 0.000 0.952 69 E HN 0.192 nan 8.360 nan 0.000 0.492 70 R N 0.502 120.438 120.500 -0.940 0.000 3.022 70 R HA -0.233 4.108 4.340 0.001 0.000 0.248 70 R C -1.073 174.545 176.300 -1.137 0.000 0.874 70 R CA 0.729 55.766 56.100 -1.772 0.000 0.626 70 R CB -2.369 27.218 30.300 -1.188 0.000 1.255 70 R HN 0.375 nan 8.270 nan 0.000 0.496 71 Y N -1.196 118.524 120.300 -0.965 0.000 2.641 71 Y HA 0.655 5.205 4.550 0.001 0.000 0.333 71 Y C -1.387 174.601 175.900 0.148 0.000 1.174 71 Y CA -1.892 56.079 58.100 -0.215 0.000 1.057 71 Y CB 1.171 39.504 38.460 -0.212 0.000 1.322 71 Y HN 0.197 nan 8.280 nan 0.000 0.457 72 Y N -0.879 119.639 120.300 0.364 0.000 2.552 72 Y HA 0.826 5.377 4.550 0.001 0.000 0.337 72 Y C -1.831 174.327 175.900 0.429 0.000 1.094 72 Y CA -1.307 56.987 58.100 0.324 0.000 1.028 72 Y CB 1.745 40.486 38.460 0.469 0.000 1.321 72 Y HN 0.790 nan 8.280 nan 0.000 0.456 73 T N 4.385 119.275 114.554 0.559 0.000 2.829 73 T HA 0.625 4.976 4.350 0.001 0.000 0.280 73 T C -1.569 173.437 174.700 0.511 0.000 0.999 73 T CA -0.631 61.706 62.100 0.395 0.000 0.983 73 T CB 0.840 69.856 68.868 0.247 0.000 0.968 73 T HN 0.718 nan 8.240 nan 0.000 0.446 74 Y N -0.254 120.273 120.300 0.379 0.000 2.588 74 Y HA 0.809 5.360 4.550 0.001 0.000 0.343 74 Y C -0.414 175.709 175.900 0.370 0.000 1.065 74 Y CA -1.296 57.056 58.100 0.420 0.000 1.038 74 Y CB 1.109 40.001 38.460 0.719 0.000 1.297 74 Y HN 0.628 nan 8.280 nan 0.000 0.467 75 S N 2.016 117.973 115.700 0.429 0.000 2.638 75 S HA 0.762 5.233 4.470 0.001 0.000 0.302 75 S C -0.890 174.019 174.600 0.516 0.000 1.096 75 S CA -0.831 57.585 58.200 0.359 0.000 0.953 75 S CB 1.797 65.137 63.200 0.233 0.000 1.107 75 S HN 0.779 nan 8.310 nan 0.000 0.503 79 A N 2.500 125.282 122.820 -0.064 0.000 2.564 79 A HA 0.735 5.056 4.320 0.001 0.000 0.291 79 A C -2.380 175.062 177.584 -0.238 0.000 1.102 79 A CA -0.778 51.130 52.037 -0.216 0.000 0.660 79 A CB 1.131 19.961 19.000 -0.284 0.000 1.283 79 A HN 0.508 nan 8.150 nan 0.000 0.430 80 P HA 0.206 nan 4.420 nan 0.000 0.249 80 P C -0.192 177.013 177.300 -0.158 0.000 1.229 80 P CA 0.183 63.129 63.100 -0.257 0.000 0.788 80 P CB -0.120 31.418 31.700 -0.270 0.000 1.072 81 F N 3.381 123.309 119.950 -0.037 0.000 2.563 81 F HA 0.139 4.667 4.527 0.001 0.000 0.363 81 F C -1.051 174.737 175.800 -0.020 0.000 1.123 81 F CA -2.548 55.416 58.000 -0.059 0.000 1.307 81 F CB -0.743 38.249 39.000 -0.012 0.000 1.115 81 F HN -0.035 nan 8.300 nan 0.000 0.592 82 P HA 0.211 nan 4.420 nan 0.000 0.214 82 P C -0.956 176.416 177.300 0.120 0.000 1.826 82 P CA 0.170 63.333 63.100 0.106 0.000 0.977 82 P CB 0.076 31.808 31.700 0.054 0.000 1.930 83 V N -2.621 117.389 119.914 0.160 0.000 3.202 83 V HA 0.879 5.000 4.120 0.001 0.000 0.306 83 V C -1.018 175.177 176.094 0.170 0.000 1.283 83 V CA -0.764 61.636 62.300 0.167 0.000 1.065 83 V CB 1.861 33.782 31.823 0.163 0.000 1.079 83 V HN 0.170 nan 8.190 nan 0.000 0.448 84 T N 0.487 115.151 114.554 0.182 0.000 2.843 84 T HA 0.526 4.877 4.350 0.001 0.000 0.302 84 T C -0.496 174.311 174.700 0.178 0.000 1.232 84 T CA 0.295 62.492 62.100 0.162 0.000 1.009 84 T CB 1.199 70.135 68.868 0.114 0.000 1.254 84 T HN 1.471 nan 8.240 nan 0.000 0.504 85 N N 0.676 119.470 118.700 0.157 0.000 2.747 85 N HA -0.183 4.558 4.740 0.001 0.000 0.249 85 N C -0.787 174.815 175.510 0.154 0.000 1.107 85 N CA 0.618 53.743 53.050 0.125 0.000 0.707 85 N CB -1.742 36.790 38.487 0.075 0.000 1.054 85 N HN 0.686 nan 8.380 nan 0.000 0.555 86 Y N 1.083 121.429 120.300 0.078 0.000 2.526 86 Y HA 0.396 4.947 4.550 0.001 0.000 0.330 86 Y C 0.317 176.227 175.900 0.016 0.000 1.156 86 Y CA 0.337 58.471 58.100 0.057 0.000 1.419 86 Y CB 0.477 38.960 38.460 0.037 0.000 1.250 86 Y HN 0.207 nan 8.280 nan 0.000 0.540 87 L N 5.628 126.497 121.223 -0.590 0.000 2.431 87 L HA 0.489 4.830 4.340 0.001 0.000 0.266 87 L C -1.131 175.286 176.870 -0.754 0.000 0.978 87 L CA -0.526 54.023 54.840 -0.484 0.000 0.822 87 L CB 2.082 44.007 42.059 -0.224 0.000 1.310 87 L HN 0.670 nan 8.230 nan 0.000 0.409 88 S N 1.511 116.799 115.700 -0.687 0.000 2.536 88 S HA 0.672 5.143 4.470 0.001 0.000 0.271 88 S C -1.146 173.304 174.600 -0.251 0.000 1.134 88 S CA -0.294 57.611 58.200 -0.492 0.000 0.897 88 S CB 2.052 64.985 63.200 -0.445 0.000 1.094 88 S HN 0.665 nan 8.310 nan 0.000 0.473 89 T N 3.934 118.462 114.554 -0.042 0.000 2.886 89 T HA 0.667 5.018 4.350 0.001 0.000 0.292 89 T C -1.230 173.419 174.700 -0.085 0.000 1.012 89 T CA -0.599 61.490 62.100 -0.019 0.000 0.982 89 T CB 0.904 69.760 68.868 -0.021 0.000 1.018 89 T HN 0.652 nan 8.240 nan 0.000 0.451 90 I N 4.089 124.504 120.570 -0.258 0.000 2.465 90 I HA 0.594 4.765 4.170 0.001 0.000 0.291 90 I C -0.849 175.197 176.117 -0.117 0.000 1.014 90 I CA -0.554 60.541 61.300 -0.342 0.000 1.093 90 I CB 1.609 39.182 38.000 -0.712 0.000 1.267 90 I HN 0.746 nan 8.210 nan 0.000 0.431 91 Q N 5.974 125.728 119.800 -0.077 0.000 2.359 91 Q HA 0.510 4.851 4.340 0.001 0.000 0.274 91 Q C -2.046 173.915 176.000 -0.065 0.000 1.074 91 Q CA -0.796 54.983 55.803 -0.041 0.000 0.810 91 Q CB 2.748 31.428 28.738 -0.098 0.000 1.342 91 Q HN 0.532 nan 8.270 nan 0.000 0.427 92 V N 4.098 123.963 119.914 -0.083 0.000 2.294 92 V HA 0.354 4.474 4.120 0.001 0.000 0.272 92 V C -0.302 175.715 176.094 -0.129 0.000 1.027 92 V CA -0.525 61.722 62.300 -0.089 0.000 0.823 92 V CB 0.880 32.687 31.823 -0.027 0.000 1.030 92 V HN 0.676 nan 8.190 nan 0.000 0.457 93 K N 2.650 122.982 120.400 -0.113 0.000 2.109 93 K HA 0.494 4.815 4.320 0.001 0.000 0.243 93 K C 0.093 176.633 176.600 -0.100 0.000 1.006 93 K CA -0.780 55.442 56.287 -0.109 0.000 0.917 93 K CB 1.388 33.831 32.500 -0.096 0.000 1.081 93 K HN 0.593 nan 8.250 nan 0.000 0.468 94 E N 0.323 120.470 120.200 -0.089 0.000 2.392 94 E HA 0.049 4.399 4.350 0.001 0.000 0.264 94 E C 0.258 176.815 176.600 -0.072 0.000 1.024 94 E CA -0.299 56.055 56.400 -0.076 0.000 0.903 94 E CB 0.867 30.530 29.700 -0.063 0.000 0.963 94 E HN 0.664 nan 8.360 nan 0.000 0.432 95 G N 0.303 109.061 108.800 -0.070 0.000 2.574 95 G HA2 0.078 4.038 3.960 0.001 0.000 0.248 95 G HA3 0.078 4.038 3.960 0.001 0.000 0.248 95 G C 0.864 175.736 174.900 -0.047 0.000 1.422 95 G CA 0.113 45.171 45.100 -0.071 0.000 1.051 95 G HN 0.556 nan 8.290 nan 0.000 0.560 96 T N -2.227 112.303 114.554 -0.039 0.000 3.081 96 T HA 0.232 4.583 4.350 0.001 0.000 0.255 96 T C 0.340 175.041 174.700 0.002 0.000 1.113 96 T CA 0.613 62.703 62.100 -0.017 0.000 1.082 96 T CB 0.142 69.004 68.868 -0.010 0.000 0.939 96 T HN 0.282 nan 8.240 nan 0.000 0.506 97 E N 1.227 121.432 120.200 0.008 0.000 2.369 97 E HA 0.369 4.720 4.350 0.001 0.000 0.270 97 E C 0.700 177.309 176.600 0.015 0.000 0.909 97 E CA -0.234 56.182 56.400 0.026 0.000 0.775 97 E CB 1.923 31.661 29.700 0.064 0.000 1.270 97 E HN 0.235 nan 8.360 nan 0.000 0.445 98 S N 0.767 116.478 115.700 0.017 0.000 2.500 98 S HA -0.165 4.306 4.470 0.001 0.000 0.239 98 S C 0.825 175.435 174.600 0.017 0.000 0.989 98 S CA 1.216 59.422 58.200 0.010 0.000 0.951 98 S CB -0.293 62.914 63.200 0.013 0.000 0.759 98 S HN 0.525 nan 8.310 nan 0.000 0.523 99 N N 1.116 119.838 118.700 0.037 0.000 2.282 99 N HA 0.108 4.849 4.740 0.001 0.000 0.240 99 N C -0.175 175.370 175.510 0.059 0.000 1.182 99 N CA 0.242 53.323 53.050 0.052 0.000 0.874 99 N CB 0.241 38.774 38.487 0.078 0.000 1.126 99 N HN 0.531 nan 8.380 nan 0.000 0.516 100 T N -2.312 112.253 114.554 0.018 0.000 2.887 100 T HA 0.816 5.166 4.350 0.001 0.000 0.292 100 T C -0.532 174.110 174.700 -0.096 0.000 1.087 100 T CA -0.603 61.475 62.100 -0.036 0.000 1.009 100 T CB 1.959 70.805 68.868 -0.036 0.000 1.203 100 T HN 0.219 nan 8.240 nan 0.000 0.518 101 S N 0.386 115.993 115.700 -0.156 0.000 2.596 101 S HA 0.686 5.157 4.470 0.001 0.000 0.270 101 S C -1.736 172.772 174.600 -0.153 0.000 1.155 101 S CA -1.050 57.063 58.200 -0.145 0.000 0.827 101 S CB 1.461 64.568 63.200 -0.156 0.000 1.130 101 S HN 1.025 nan 8.310 nan 0.000 0.467 102 L N 2.038 123.188 121.223 -0.121 0.000 2.294 102 L HA 0.715 5.056 4.340 0.001 0.000 0.283 102 L C -1.212 175.603 176.870 -0.092 0.000 1.015 102 L CA -0.478 54.301 54.840 -0.102 0.000 0.831 102 L CB 1.164 43.175 42.059 -0.081 0.000 1.217 102 L HN 0.679 nan 8.230 nan 0.000 0.420 103 V N 4.785 124.648 119.914 -0.085 0.000 2.481 103 V HA 0.482 4.603 4.120 0.001 0.000 0.286 103 V C -0.096 175.985 176.094 -0.022 0.000 1.042 103 V CA -0.597 61.660 62.300 -0.071 0.000 0.928 103 V CB 1.490 33.257 31.823 -0.095 0.000 0.986 103 V HN 0.728 nan 8.190 nan 0.000 0.462 104 E N 3.563 123.750 120.200 -0.022 0.000 2.224 104 E HA 0.281 4.632 4.350 0.001 0.000 0.265 104 E C -1.649 174.985 176.600 0.055 0.000 0.878 104 E CA -0.603 55.809 56.400 0.021 0.000 0.759 104 E CB 2.323 32.014 29.700 -0.014 0.000 1.164 104 E HN 0.631 nan 8.360 nan 0.000 0.414 105 W N 3.912 125.128 121.300 -0.139 0.000 2.424 105 W HA 0.285 4.946 4.660 0.001 0.000 0.318 105 W C -0.721 175.579 176.519 -0.365 0.000 1.016 105 W CA -1.093 56.067 57.345 -0.309 0.000 1.268 105 W CB 1.165 30.371 29.460 -0.423 0.000 1.297 105 W HN 0.447 nan 8.180 nan 0.000 0.428 106 S N 3.480 119.226 115.700 0.077 0.000 2.621 106 S HA 0.980 5.451 4.470 0.001 0.000 0.302 106 S C -0.308 174.321 174.600 0.049 0.000 1.093 106 S CA -0.776 57.453 58.200 0.047 0.000 1.017 106 S CB 2.527 65.737 63.200 0.016 0.000 1.077 106 S HN 0.675 nan 8.310 nan 0.000 0.517 107 G N -0.060 108.817 108.800 0.128 0.000 2.706 107 G HA2 0.624 4.584 3.960 0.001 0.000 0.297 107 G HA3 0.624 4.584 3.960 0.001 0.000 0.297 107 G C -1.492 173.257 174.900 -0.251 0.000 1.403 107 G CA -0.666 44.452 45.100 0.031 0.000 0.954 107 G HN 0.763 nan 8.290 nan 0.000 0.500 108 T N 0.802 115.089 114.554 -0.446 0.000 2.921 108 T HA 0.746 5.097 4.350 0.001 0.000 0.297 108 T C -1.127 173.237 174.700 -0.561 0.000 1.013 108 T CA -0.289 61.430 62.100 -0.635 0.000 0.990 108 T CB 0.887 69.620 68.868 -0.226 0.000 1.023 108 T HN 0.745 nan 8.240 nan 0.000 0.447 109 F N -1.121 118.675 119.950 -0.257 0.000 2.741 109 F HA 0.677 5.205 4.527 0.001 0.000 0.311 109 F C -0.579 175.161 175.800 -0.100 0.000 1.149 109 F CA -1.204 56.721 58.000 -0.126 0.000 0.930 109 F CB 1.109 40.082 39.000 -0.044 0.000 1.312 109 F HN 0.243 nan 8.300 nan 0.000 0.450 110 T N 3.298 117.980 114.554 0.214 0.000 2.801 110 T HA 0.394 4.745 4.350 0.001 0.000 0.306 110 T C -2.790 172.024 174.700 0.190 0.000 1.020 110 T CA -1.348 60.831 62.100 0.132 0.000 0.948 110 T CB 1.014 69.932 68.868 0.083 0.000 0.962 110 T HN 0.314 nan 8.240 nan 0.000 0.465 111 P HA 0.236 nan 4.420 nan 0.000 0.271 111 P C -0.842 176.519 177.300 0.101 0.000 1.220 111 P CA -0.281 62.915 63.100 0.160 0.000 0.768 111 P CB 0.851 32.644 31.700 0.156 0.000 0.848 112 V N 4.712 124.680 119.914 0.090 0.000 2.409 112 V HA 0.178 4.299 4.120 0.001 0.000 0.291 112 V C 0.616 176.741 176.094 0.052 0.000 1.020 112 V CA -0.370 61.971 62.300 0.067 0.000 0.848 112 V CB 0.884 32.749 31.823 0.070 0.000 0.990 112 V HN 0.593 nan 8.190 nan 0.000 0.430 113 E N 1.123 121.347 120.200 0.040 0.000 2.971 113 E HA -0.184 4.167 4.350 0.001 0.000 0.278 113 E C -0.320 176.295 176.600 0.024 0.000 1.009 113 E CA 1.242 57.659 56.400 0.028 0.000 0.862 113 E CB -1.657 28.058 29.700 0.025 0.000 1.436 113 E HN 1.045 nan 8.360 nan 0.000 0.434 114 V N -3.458 116.474 119.914 0.030 0.000 3.178 114 V HA 0.786 4.907 4.120 0.001 0.000 0.302 114 V C 0.434 176.546 176.094 0.031 0.000 1.262 114 V CA -0.521 61.792 62.300 0.022 0.000 1.030 114 V CB 2.254 34.086 31.823 0.014 0.000 1.074 114 V HN 0.214 nan 8.190 nan 0.000 0.438 115 S N 0.056 115.770 115.700 0.024 0.000 2.624 115 S HA 0.316 4.787 4.470 0.001 0.000 0.263 115 S C 0.479 175.109 174.600 0.051 0.000 1.287 115 S CA 0.516 58.734 58.200 0.030 0.000 0.990 115 S CB 1.017 64.228 63.200 0.018 0.000 0.950 115 S HN 0.831 nan 8.310 nan 0.000 0.561 116 D N 0.999 121.434 120.400 0.059 0.000 2.117 116 D HA -0.041 4.600 4.640 0.001 0.000 0.197 116 D C 1.800 178.156 176.300 0.093 0.000 0.987 116 D CA 1.567 55.623 54.000 0.093 0.000 0.829 116 D CB -0.300 40.537 40.800 0.062 0.000 0.961 116 D HN 0.699 nan 8.370 nan 0.000 0.460 117 E N 0.798 121.027 120.200 0.048 0.000 2.058 117 E HA -0.178 4.173 4.350 0.001 0.000 0.194 117 E C 1.946 178.556 176.600 0.017 0.000 0.997 117 E CA 1.080 57.497 56.400 0.028 0.000 0.801 117 E CB -0.249 29.455 29.700 0.007 0.000 0.746 117 E HN 0.453 nan 8.360 nan 0.000 0.450 118 E N 0.184 120.388 120.200 0.006 0.000 2.150 118 E HA -0.109 4.241 4.350 0.001 0.000 0.193 118 E C 1.987 178.556 176.600 -0.052 0.000 0.985 118 E CA 0.932 57.316 56.400 -0.027 0.000 0.814 118 E CB -0.141 29.543 29.700 -0.026 0.000 0.752 118 E HN 0.284 nan 8.360 nan 0.000 0.466 119 A N 1.072 123.895 122.820 0.005 0.000 1.929 119 A HA -0.106 4.214 4.320 0.001 0.000 0.216 119 A C 2.158 179.746 177.584 0.007 0.000 1.176 119 A CA 0.797 52.817 52.037 -0.029 0.000 0.628 119 A CB -0.409 18.645 19.000 0.090 0.000 0.816 119 A HN 0.109 nan 8.150 nan 0.000 0.444 120 I N 0.083 120.758 120.570 0.175 0.000 2.202 120 I HA -0.255 3.916 4.170 0.001 0.000 0.242 120 I C 2.183 178.337 176.117 0.062 0.000 1.091 120 I CA 1.107 62.550 61.300 0.239 0.000 1.368 120 I CB -0.452 37.661 38.000 0.188 0.000 1.058 120 I HN 0.310 nan 8.210 nan 0.000 0.410 121 N N 0.893 119.579 118.700 -0.023 0.000 2.069 121 N HA -0.205 4.536 4.740 0.001 0.000 0.191 121 N C 1.844 177.249 175.510 -0.175 0.000 1.031 121 N CA 1.334 54.341 53.050 -0.072 0.000 0.852 121 N CB -0.555 37.884 38.487 -0.079 0.000 1.018 121 N HN 0.210 nan 8.380 nan 0.000 0.423 122 L N 0.502 121.544 121.223 -0.303 0.000 1.956 122 L HA -0.124 4.217 4.340 0.001 0.000 0.216 122 L C 1.959 178.361 176.870 -0.782 0.000 1.073 122 L CA 1.720 56.220 54.840 -0.567 0.000 0.762 122 L CB -1.029 40.566 42.059 -0.773 0.000 0.889 122 L HN -0.032 nan 8.230 nan 0.000 0.433 123 F N -0.795 118.764 119.950 -0.653 0.000 2.171 123 F HA -0.169 4.359 4.527 0.001 0.000 0.300 123 F C 2.621 177.764 175.800 -1.094 0.000 1.090 123 F CA 1.804 59.219 58.000 -0.976 0.000 1.293 123 F CB -0.929 37.513 39.000 -0.931 0.000 1.013 123 F HN 0.343 nan 8.300 nan 0.000 0.486 124 H N -0.349 118.437 119.070 -0.474 0.000 2.387 124 H HA -0.052 4.504 4.556 0.001 0.000 0.299 124 H C 2.480 177.646 175.328 -0.271 0.000 1.090 124 H CA 1.605 57.481 56.048 -0.288 0.000 1.332 124 H CB -0.625 29.085 29.762 -0.087 0.000 1.386 124 H HN 0.206 nan 8.280 nan 0.000 0.516 125 G N 0.128 108.796 108.800 -0.219 0.000 2.422 125 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 125 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 125 G C 1.708 176.417 174.900 -0.319 0.000 1.146 125 G CA 1.093 46.062 45.100 -0.218 0.000 0.769 125 G HN 0.446 nan 8.290 nan 0.000 0.547 126 I N -0.502 119.749 120.570 -0.531 0.000 2.202 126 I HA -0.110 4.061 4.170 0.001 0.000 0.242 126 I C 2.464 178.391 176.117 -0.317 0.000 1.091 126 I CA 0.685 61.658 61.300 -0.544 0.000 1.368 126 I CB -0.261 37.280 38.000 -0.764 0.000 1.058 126 I HN 0.055 nan 8.210 nan 0.000 0.410 127 Y N 0.423 120.375 120.300 -0.581 0.000 2.097 127 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 127 Y C 3.066 178.903 175.900 -0.104 0.000 1.152 127 Y CA 1.201 58.953 58.100 -0.579 0.000 1.136 127 Y CB -1.510 36.589 38.460 -0.600 0.000 0.975 127 Y HN 0.154 nan 8.280 nan 0.000 0.498 128 S N -0.154 115.526 115.700 -0.033 0.000 2.370 128 S HA -0.259 4.212 4.470 0.001 0.000 0.226 128 S C 1.950 176.609 174.600 0.098 0.000 1.033 128 S CA 1.835 60.045 58.200 0.017 0.000 1.011 128 S CB -0.584 62.594 63.200 -0.036 0.000 0.852 128 S HN 0.568 nan 8.310 nan 0.000 0.457 129 D N -0.083 120.349 120.400 0.054 0.000 2.116 129 D HA -0.067 4.574 4.640 0.001 0.000 0.193 129 D C 2.028 178.444 176.300 0.192 0.000 0.998 129 D CA 1.797 55.850 54.000 0.088 0.000 0.836 129 D CB -0.927 39.889 40.800 0.027 0.000 0.951 129 D HN 0.463 nan 8.370 nan 0.000 0.449 130 G N -0.018 108.955 108.800 0.287 0.000 2.394 130 G HA2 -0.127 3.834 3.960 0.001 0.000 0.215 130 G HA3 -0.127 3.834 3.960 0.001 0.000 0.215 130 G C 1.748 177.033 174.900 0.642 0.000 1.165 130 G CA 0.431 45.810 45.100 0.465 0.000 0.784 130 G HN 0.329 nan 8.290 nan 0.000 0.535 131 L N -0.072 121.483 121.223 0.553 0.000 2.141 131 L HA -0.003 4.337 4.340 0.001 0.000 0.209 131 L C 2.746 179.778 176.870 0.269 0.000 1.094 131 L CA 1.346 56.425 54.840 0.398 0.000 0.763 131 L CB -0.282 41.960 42.059 0.305 0.000 0.908 131 L HN 0.213 nan 8.230 nan 0.000 0.437 132 K N 0.733 121.272 120.400 0.233 0.000 2.062 132 K HA -0.076 4.245 4.320 0.001 0.000 0.205 132 K C 2.112 178.831 176.600 0.198 0.000 1.051 132 K CA 1.373 57.765 56.287 0.176 0.000 0.941 132 K CB -0.200 32.383 32.500 0.139 0.000 0.719 132 K HN 0.174 nan 8.250 nan 0.000 0.440 133 A N 0.745 123.706 122.820 0.235 0.000 1.902 133 A HA -0.131 4.189 4.320 0.001 0.000 0.217 133 A C 2.081 179.833 177.584 0.279 0.000 1.181 133 A CA 1.616 53.794 52.037 0.235 0.000 0.623 133 A CB -0.787 18.359 19.000 0.244 0.000 0.818 133 A HN 0.373 nan 8.150 nan 0.000 0.443 134 L N -0.123 121.314 121.223 0.357 0.000 2.042 134 L HA -0.217 4.124 4.340 0.001 0.000 0.210 134 L C 2.489 179.542 176.870 0.306 0.000 1.076 134 L CA 2.657 57.703 54.840 0.344 0.000 0.749 134 L CB -0.802 41.411 42.059 0.256 0.000 0.893 134 L HN 0.610 nan 8.230 nan 0.000 0.432 135 Q N -1.527 118.406 119.800 0.221 0.000 2.124 135 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 135 Q C 2.096 178.235 176.000 0.231 0.000 0.977 135 Q CA 1.503 57.416 55.803 0.183 0.000 0.850 135 Q CB 0.018 28.824 28.738 0.113 0.000 0.901 135 Q HN 0.561 nan 8.270 nan 0.000 0.429 136 Q N -0.353 119.569 119.800 0.203 0.000 2.123 136 Q HA -0.065 4.276 4.340 0.001 0.000 0.199 136 Q C 1.943 178.042 176.000 0.166 0.000 0.966 136 Q CA 1.231 57.139 55.803 0.174 0.000 0.845 136 Q CB -0.358 28.463 28.738 0.138 0.000 0.907 136 Q HN 0.447 nan 8.270 nan 0.000 0.439 137 A N 0.124 123.052 122.820 0.179 0.000 1.865 137 A HA -0.167 4.153 4.320 0.001 0.000 0.217 137 A C 1.929 179.517 177.584 0.007 0.000 1.191 137 A CA 1.361 53.448 52.037 0.084 0.000 0.623 137 A CB -0.916 18.136 19.000 0.086 0.000 0.826 137 A HN 0.306 nan 8.150 nan 0.000 0.444 138 F N -1.082 118.931 119.950 0.106 0.000 2.259 138 F HA -0.048 4.480 4.527 0.001 0.000 0.298 138 F C 1.959 177.845 175.800 0.144 0.000 1.088 138 F CA 0.952 59.022 58.000 0.117 0.000 1.358 138 F CB -0.229 38.847 39.000 0.127 0.000 1.040 138 F HN 0.217 nan 8.300 nan 0.000 0.505 139 L N 0.041 121.462 121.223 0.330 0.000 2.187 139 L HA -0.177 4.164 4.340 0.001 0.000 0.213 139 L C 0.884 177.823 176.870 0.116 0.000 1.100 139 L CA 1.661 56.653 54.840 0.253 0.000 0.765 139 L CB -0.777 41.428 42.059 0.244 0.000 0.904 139 L HN -0.041 nan 8.230 nan 0.000 0.437 140 D N 0.187 120.635 120.400 0.080 0.000 2.767 140 D HA 0.041 4.682 4.640 0.001 0.000 0.231 140 D C 1.562 177.861 176.300 -0.003 0.000 1.105 140 D CA 0.104 54.115 54.000 0.018 0.000 1.024 140 D CB 0.284 41.082 40.800 -0.005 0.000 1.123 140 D HN 0.269 nan 8.370 nan 0.000 0.470 141 L N -0.169 121.064 121.223 0.017 0.000 1.994 141 L HA -0.071 4.270 4.340 0.001 0.000 0.208 141 L C 1.530 178.395 176.870 -0.008 0.000 1.071 141 L CA 1.261 56.115 54.840 0.023 0.000 0.745 141 L CB -0.967 41.111 42.059 0.032 0.000 0.892 141 L HN 0.280 nan 8.230 nan 0.000 0.431 142 E N -2.944 117.224 120.200 -0.053 0.000 4.129 142 E HA -0.305 4.046 4.350 0.001 0.000 0.360 142 E C 0.789 177.208 176.600 -0.302 0.000 0.598 142 E CA 1.114 57.413 56.400 -0.168 0.000 1.308 142 E CB -0.644 28.956 29.700 -0.167 0.000 1.777 142 E HN 0.809 nan 8.360 nan 0.000 0.397 143 H N -2.186 116.904 119.070 0.033 0.000 5.309 143 H HA 0.328 4.884 4.556 0.001 0.000 0.129 143 H C 0.286 175.745 175.328 0.218 0.000 1.315 143 H CA 0.378 56.480 56.048 0.089 0.000 0.188 143 H CB -0.032 29.706 29.762 -0.041 0.000 1.678 143 H HN 0.116 nan 8.280 nan 0.000 0.195 144 H N 0.000 119.176 119.070 0.176 0.000 2.539 144 H HA 0.000 4.557 4.556 0.001 0.000 0.296 144 H CA 0.000 56.096 56.048 0.079 0.000 1.023 144 H CB 0.000 29.786 29.762 0.040 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496