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 1dfb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcRASQSIS RWLAWYQQKP GKVPKLLIYK DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISSLQP DDFATYYcQQ YNSYSFGPGT DATA SEQUENCE KVDIKRTVAA PSVFIFPPSD EQLKSGTASV VcLLNNFYPR EAKVQWKVDN DATA SEQUENCE ALQSGNSQES VTEQDSKDST YSLSSTLTLS KADYEKHKVY AcEVTHQGLS DATA SEQUENCE SPVTKSFNRG EC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.811 122.382 120.570 0.001 0.000 2.533 2 I HA 0.197 4.364 4.170 -0.004 0.000 0.284 2 I C 0.487 176.608 176.117 0.006 0.000 1.109 2 I CA 0.537 61.839 61.300 0.003 0.000 1.412 2 I CB 0.710 38.704 38.000 -0.009 0.000 1.396 2 I HN 0.216 nan 8.210 nan 0.000 0.543 3 Q N 6.141 125.953 119.800 0.020 0.000 2.257 3 Q HA 0.612 4.949 4.340 -0.004 0.000 0.255 3 Q C -0.914 175.107 176.000 0.035 0.000 0.920 3 Q CA -0.609 55.212 55.803 0.029 0.000 0.927 3 Q CB 1.647 30.404 28.738 0.031 0.000 1.229 3 Q HN 0.434 nan 8.270 nan 0.000 0.433 4 M N 1.647 121.272 119.600 0.041 0.000 2.326 4 M HA 0.467 4.944 4.480 -0.004 0.000 0.306 4 M C -0.504 175.836 176.300 0.067 0.000 1.054 4 M CA -0.450 54.877 55.300 0.045 0.000 0.922 4 M CB 1.752 34.363 32.600 0.019 0.000 1.632 4 M HN 0.562 nan 8.290 nan 0.000 0.436 5 T N 1.802 116.403 114.554 0.079 0.000 2.883 5 T HA 0.661 5.009 4.350 -0.004 0.000 0.296 5 T C -1.427 173.338 174.700 0.109 0.000 1.117 5 T CA -0.390 61.764 62.100 0.089 0.000 1.006 5 T CB 2.186 71.099 68.868 0.075 0.000 1.191 5 T HN 0.696 nan 8.240 nan 0.000 0.508 6 Q N 1.182 121.051 119.800 0.116 0.000 2.394 6 Q HA 0.709 5.046 4.340 -0.004 0.000 0.273 6 Q C -1.378 174.692 176.000 0.117 0.000 1.089 6 Q CA -0.875 55.012 55.803 0.141 0.000 0.812 6 Q CB 2.471 31.308 28.738 0.166 0.000 1.353 6 Q HN 0.613 nan 8.270 nan 0.000 0.438 7 S N 2.116 117.888 115.700 0.121 0.000 2.548 7 S HA 0.589 5.057 4.470 -0.004 0.000 0.286 7 S C -2.543 172.113 174.600 0.093 0.000 1.098 7 S CA -1.119 57.135 58.200 0.090 0.000 0.930 7 S CB 1.781 65.023 63.200 0.071 0.000 1.070 7 S HN 0.441 nan 8.310 nan 0.000 0.480 8 P HA 0.088 nan 4.420 nan 0.000 0.270 8 P C 0.597 177.943 177.300 0.077 0.000 1.227 8 P CA -0.160 62.980 63.100 0.067 0.000 0.788 8 P CB 0.448 32.181 31.700 0.056 0.000 0.926 9 S N 0.052 115.790 115.700 0.063 0.000 2.371 9 S HA -0.013 4.455 4.470 -0.004 0.000 0.224 9 S C 0.832 175.469 174.600 0.061 0.000 1.029 9 S CA 0.936 59.172 58.200 0.060 0.000 0.978 9 S CB -1.015 62.213 63.200 0.047 0.000 0.833 9 S HN 0.712 nan 8.310 nan 0.000 0.466 10 T N -0.085 114.504 114.554 0.058 0.000 2.896 10 T HA 0.725 5.073 4.350 -0.004 0.000 0.297 10 T C -1.146 173.598 174.700 0.074 0.000 1.108 10 T CA -0.834 61.305 62.100 0.066 0.000 1.004 10 T CB 2.025 70.918 68.868 0.043 0.000 1.159 10 T HN 0.248 nan 8.240 nan 0.000 0.499 11 L N 1.236 122.519 121.223 0.101 0.000 2.505 11 L HA 0.563 4.900 4.340 -0.004 0.000 0.266 11 L C -0.985 175.973 176.870 0.146 0.000 0.954 11 L CA -0.599 54.306 54.840 0.108 0.000 0.852 11 L CB 2.356 44.479 42.059 0.106 0.000 1.282 11 L HN 0.807 nan 8.230 nan 0.000 0.403 12 S N 2.742 118.528 115.700 0.143 0.000 2.462 12 S HA 0.883 5.350 4.470 -0.004 0.000 0.294 12 S C -0.202 174.498 174.600 0.167 0.000 1.144 12 S CA -0.374 57.938 58.200 0.187 0.000 1.088 12 S CB 1.748 65.084 63.200 0.227 0.000 1.009 12 S HN 0.719 nan 8.310 nan 0.000 0.484 13 A N 2.255 125.201 122.820 0.211 0.000 2.583 13 A HA 0.899 5.216 4.320 -0.004 0.000 0.289 13 A C -0.767 176.963 177.584 0.243 0.000 1.151 13 A CA -0.862 51.293 52.037 0.197 0.000 0.695 13 A CB 1.295 20.406 19.000 0.184 0.000 1.290 13 A HN 0.826 nan 8.150 nan 0.000 0.419 14 S N -0.564 115.247 115.700 0.186 0.000 2.568 14 S HA 0.615 5.082 4.470 -0.004 0.000 0.293 14 S C -0.116 174.594 174.600 0.184 0.000 1.089 14 S CA -0.148 58.163 58.200 0.185 0.000 0.945 14 S CB 1.165 64.409 63.200 0.073 0.000 1.077 14 S HN 2.154 nan 8.310 nan 0.000 0.485 15 V N 1.424 121.472 119.914 0.223 0.000 2.452 15 V HA 0.519 4.637 4.120 -0.004 0.000 0.286 15 V C 0.966 177.081 176.094 0.036 0.000 0.995 15 V CA 1.664 64.036 62.300 0.120 0.000 1.116 15 V CB -0.380 31.528 31.823 0.142 0.000 0.954 15 V HN 1.729 nan 8.190 nan 0.000 0.473 16 G N 4.265 113.058 108.800 -0.012 0.000 3.134 16 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.195 16 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.195 16 G C -0.194 174.679 174.900 -0.047 0.000 1.054 16 G CA -0.059 45.023 45.100 -0.030 0.000 0.828 16 G HN 0.766 nan 8.290 nan 0.000 0.462 17 D N 1.817 122.198 120.400 -0.031 0.000 2.414 17 D HA 0.382 5.020 4.640 -0.004 0.000 0.242 17 D C 1.023 177.275 176.300 -0.080 0.000 1.129 17 D CA -0.004 53.973 54.000 -0.039 0.000 0.885 17 D CB 0.747 41.541 40.800 -0.011 0.000 1.198 17 D HN 0.737 nan 8.370 nan 0.000 0.437 18 R N 0.350 120.800 120.500 -0.083 0.000 2.248 18 R HA 0.364 4.702 4.340 -0.004 0.000 0.328 18 R C -0.287 175.953 176.300 -0.100 0.000 1.067 18 R CA -0.659 55.373 56.100 -0.113 0.000 0.924 18 R CB 0.347 30.587 30.300 -0.101 0.000 1.013 18 R HN 0.251 nan 8.270 nan 0.000 0.454 19 V N 0.252 120.088 119.914 -0.130 0.000 2.994 19 V HA 0.714 4.832 4.120 -0.004 0.000 0.318 19 V C -0.440 175.566 176.094 -0.147 0.000 1.085 19 V CA -0.715 61.519 62.300 -0.109 0.000 0.998 19 V CB 2.087 33.856 31.823 -0.091 0.000 1.063 19 V HN 0.821 nan 8.190 nan 0.000 0.447 20 T N 3.340 117.824 114.554 -0.117 0.000 2.886 20 T HA 0.740 5.088 4.350 -0.004 0.000 0.292 20 T C -0.614 174.027 174.700 -0.098 0.000 1.012 20 T CA -0.178 61.846 62.100 -0.126 0.000 0.982 20 T CB 1.408 70.228 68.868 -0.081 0.000 1.018 20 T HN 0.701 nan 8.240 nan 0.000 0.451 21 I N 1.677 122.172 120.570 -0.126 0.000 2.608 21 I HA 0.504 4.671 4.170 -0.004 0.000 0.295 21 I C -0.094 176.077 176.117 0.090 0.000 1.049 21 I CA -0.755 60.529 61.300 -0.027 0.000 1.063 21 I CB 2.529 40.474 38.000 -0.093 0.000 1.248 21 I HN 0.497 nan 8.210 nan 0.000 0.424 22 T N 3.400 118.071 114.554 0.194 0.000 2.885 22 T HA 0.370 4.718 4.350 -0.004 0.000 0.285 22 T C -1.231 173.669 174.700 0.334 0.000 1.019 22 T CA -0.419 61.830 62.100 0.249 0.000 1.010 22 T CB 1.631 70.584 68.868 0.142 0.000 1.022 22 T HN 0.628 nan 8.240 nan 0.000 0.466 23 c N 3.844 122.658 118.600 0.356 0.000 2.442 23 c HA 0.661 5.228 4.570 -0.004 0.000 0.335 23 c C -0.437 173.807 174.090 0.255 0.000 1.134 23 c CA -0.709 55.778 56.329 0.263 0.000 1.344 23 c CB -0.365 42.227 42.510 0.137 0.000 1.956 23 c HN 0.929 nan 8.230 nan 0.000 0.438 24 R N 3.390 123.994 120.500 0.173 0.000 2.460 24 R HA 0.755 5.092 4.340 -0.004 0.000 0.303 24 R C -0.525 175.855 176.300 0.133 0.000 0.968 24 R CA -0.079 56.108 56.100 0.145 0.000 0.889 24 R CB 1.696 32.050 30.300 0.089 0.000 1.123 24 R HN 0.808 nan 8.270 nan 0.000 0.455 25 A N 1.306 124.213 122.820 0.145 0.000 2.323 25 A HA 0.233 4.550 4.320 -0.004 0.000 0.305 25 A C 0.688 178.319 177.584 0.078 0.000 1.275 25 A CA -0.709 51.395 52.037 0.112 0.000 0.804 25 A CB 0.925 20.020 19.000 0.157 0.000 1.152 25 A HN 0.882 nan 8.150 nan 0.000 0.487 26 S N 1.256 116.987 115.700 0.053 0.000 2.547 26 S HA -0.106 4.361 4.470 -0.004 0.000 0.255 26 S C 0.601 175.222 174.600 0.036 0.000 0.977 26 S CA 1.504 59.728 58.200 0.040 0.000 0.960 26 S CB -0.565 62.654 63.200 0.033 0.000 0.746 26 S HN 1.081 nan 8.310 nan 0.000 0.532 27 Q N 0.312 120.138 119.800 0.044 0.000 2.416 27 Q HA 0.608 4.946 4.340 -0.004 0.000 0.281 27 Q C -0.667 175.367 176.000 0.056 0.000 1.067 27 Q CA -0.630 55.197 55.803 0.040 0.000 0.809 27 Q CB 1.485 30.244 28.738 0.035 0.000 1.418 27 Q HN 0.013 nan 8.270 nan 0.000 0.411 28 S N 1.918 117.647 115.700 0.048 0.000 2.575 28 S HA 0.080 4.548 4.470 -0.004 0.000 0.295 28 S C 0.358 175.013 174.600 0.092 0.000 1.267 28 S CA 0.039 58.274 58.200 0.058 0.000 1.074 28 S CB -0.099 63.124 63.200 0.038 0.000 0.829 28 S HN 0.591 nan 8.310 nan 0.000 0.497 29 I N 4.258 124.910 120.570 0.136 0.000 4.025 29 I HA 0.140 4.308 4.170 -0.004 0.000 0.336 29 I C 1.233 177.385 176.117 0.058 0.000 1.390 29 I CA 0.583 61.972 61.300 0.149 0.000 1.099 29 I CB -0.283 37.815 38.000 0.163 0.000 1.049 29 I HN 0.844 nan 8.210 nan 0.000 0.394 30 S N 0.990 116.695 115.700 0.009 0.000 4.149 30 S HA -0.347 4.121 4.470 -0.004 0.000 0.539 30 S C 1.693 176.164 174.600 -0.215 0.000 1.811 30 S CA 1.949 60.047 58.200 -0.170 0.000 4.174 30 S CB -0.559 62.443 63.200 -0.331 0.000 0.756 30 S HN 0.386 nan 8.310 nan 0.000 0.470 31 R N 0.244 120.267 120.500 -0.794 0.000 2.254 31 R HA 0.145 4.483 4.340 -0.004 0.000 0.193 31 R C 0.672 176.635 176.300 -0.561 0.000 0.929 31 R CA 0.409 56.127 56.100 -0.638 0.000 1.038 31 R CB -0.403 29.337 30.300 -0.933 0.000 1.009 31 R HN 0.673 nan 8.270 nan 0.000 0.512 32 W N 2.538 123.855 121.300 0.028 0.000 1.224 32 W HA 0.255 4.913 4.660 -0.003 0.000 0.503 32 W C 0.186 176.667 176.519 -0.062 0.000 0.592 32 W CA -0.587 56.758 57.345 -0.000 0.000 2.414 32 W CB -0.480 29.002 29.460 0.035 0.000 1.352 32 W HN -0.079 nan 8.180 nan 0.000 0.226 33 L N 1.431 122.575 121.223 -0.132 0.000 2.388 33 L HA 0.935 5.272 4.340 -0.004 0.000 0.264 33 L C -0.385 176.398 176.870 -0.145 0.000 0.998 33 L CA -0.648 53.991 54.840 -0.336 0.000 0.817 33 L CB 1.561 42.952 42.059 -1.115 0.000 1.338 33 L HN 0.019 nan 8.230 nan 0.000 0.414 34 A N 2.538 125.273 122.820 -0.142 0.000 2.530 34 A HA 0.885 5.202 4.320 -0.004 0.000 0.288 34 A C -2.289 175.086 177.584 -0.347 0.000 1.172 34 A CA -0.523 51.470 52.037 -0.074 0.000 0.733 34 A CB 1.142 20.214 19.000 0.121 0.000 1.320 34 A HN 0.745 nan 8.150 nan 0.000 0.419 35 W N -1.182 119.948 121.300 -0.282 0.000 3.256 35 W HA 0.645 5.304 4.660 -0.003 0.000 0.324 35 W C -1.692 174.571 176.519 -0.426 0.000 1.196 35 W CA 0.073 57.310 57.345 -0.181 0.000 1.206 35 W CB 1.764 31.220 29.460 -0.006 0.000 1.385 35 W HN 0.625 nan 8.180 nan 0.000 0.522 36 Y N 1.261 121.885 120.300 0.539 0.000 2.499 36 Y HA 0.420 4.968 4.550 -0.004 0.000 0.347 36 Y C 0.013 176.104 175.900 0.320 0.000 0.987 36 Y CA -1.296 57.032 58.100 0.379 0.000 1.044 36 Y CB 2.213 40.884 38.460 0.351 0.000 1.245 36 Y HN 0.262 nan 8.280 nan 0.000 0.461 37 Q N 2.523 122.476 119.800 0.255 0.000 2.245 37 Q HA 0.406 4.743 4.340 -0.004 0.000 0.256 37 Q C -1.403 174.602 176.000 0.009 0.000 0.942 37 Q CA -0.762 54.992 55.803 -0.082 0.000 0.896 37 Q CB 1.795 30.460 28.738 -0.122 0.000 1.272 37 Q HN 0.801 nan 8.270 nan 0.000 0.442 38 Q N 3.014 122.777 119.800 -0.062 0.000 2.305 38 Q HA 0.378 4.715 4.340 -0.004 0.000 0.271 38 Q C -1.638 174.356 176.000 -0.012 0.000 1.046 38 Q CA -0.615 55.211 55.803 0.038 0.000 0.798 38 Q CB 1.744 30.587 28.738 0.175 0.000 1.286 38 Q HN 0.515 nan 8.270 nan 0.000 0.435 39 K N 3.601 124.006 120.400 0.009 0.000 2.156 39 K HA 0.524 4.841 4.320 -0.004 0.000 0.254 39 K C -2.602 174.018 176.600 0.033 0.000 0.950 39 K CA -1.987 54.314 56.287 0.023 0.000 0.849 39 K CB 1.624 34.142 32.500 0.031 0.000 1.100 39 K HN 0.398 nan 8.250 nan 0.000 0.434 40 P HA 0.002 nan 4.420 nan 0.000 0.268 40 P C 0.260 177.574 177.300 0.025 0.000 1.204 40 P CA 0.616 63.737 63.100 0.036 0.000 0.768 40 P CB 0.511 32.236 31.700 0.041 0.000 0.842 41 G N 1.396 110.206 108.800 0.017 0.000 2.160 41 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.244 41 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.244 41 G C -0.065 174.839 174.900 0.008 0.000 1.022 41 G CA 0.492 45.598 45.100 0.009 0.000 0.741 41 G HN 0.773 nan 8.290 nan 0.000 0.508 42 K N -1.617 118.787 120.400 0.008 0.000 2.469 42 K HA 0.810 5.128 4.320 -0.004 0.000 0.268 42 K C -0.172 176.428 176.600 -0.000 0.000 1.027 42 K CA -0.954 55.337 56.287 0.008 0.000 0.893 42 K CB 1.717 34.227 32.500 0.016 0.000 1.460 42 K HN 0.231 nan 8.250 nan 0.000 0.449 43 V N 1.083 120.997 119.914 0.000 0.000 2.904 43 V HA 0.320 4.438 4.120 -0.004 0.000 0.305 43 V C -2.219 173.878 176.094 0.004 0.000 1.067 43 V CA -1.916 60.377 62.300 -0.012 0.000 1.044 43 V CB 0.805 32.624 31.823 -0.007 0.000 1.050 43 V HN 0.752 nan 8.190 nan 0.000 0.475 44 P HA 0.195 nan 4.420 nan 0.000 0.271 44 P C -0.777 176.610 177.300 0.145 0.000 1.216 44 P CA -0.095 63.033 63.100 0.047 0.000 0.771 44 P CB 0.392 32.023 31.700 -0.115 0.000 0.864 45 K N 3.644 124.186 120.400 0.237 0.000 2.425 45 K HA 0.298 4.616 4.320 -0.004 0.000 0.259 45 K C -0.378 176.401 176.600 0.298 0.000 0.978 45 K CA -0.799 55.615 56.287 0.212 0.000 0.883 45 K CB 0.601 33.160 32.500 0.097 0.000 1.110 45 K HN 0.493 nan 8.250 nan 0.000 0.436 46 L N 6.904 128.322 121.223 0.325 0.000 2.597 46 L HA -0.014 4.324 4.340 -0.004 0.000 0.271 46 L C 0.287 177.180 176.870 0.037 0.000 1.157 46 L CA 0.128 55.034 54.840 0.111 0.000 0.928 46 L CB 0.335 42.492 42.059 0.162 0.000 1.216 46 L HN 0.850 nan 8.230 nan 0.000 0.481 47 L N 6.060 127.275 121.223 -0.013 0.000 2.130 47 L HA 0.182 4.520 4.340 -0.004 0.000 0.200 47 L C 0.485 177.371 176.870 0.026 0.000 1.075 47 L CA 0.755 55.565 54.840 -0.050 0.000 0.768 47 L CB 0.102 42.089 42.059 -0.119 0.000 0.933 47 L HN 0.550 nan 8.230 nan 0.000 0.451 48 I N -1.578 119.055 120.570 0.106 0.000 2.689 48 I HA 0.316 4.483 4.170 -0.004 0.000 0.299 48 I C -1.075 175.143 176.117 0.168 0.000 1.059 48 I CA -0.800 60.570 61.300 0.116 0.000 1.055 48 I CB 2.244 40.346 38.000 0.170 0.000 1.243 48 I HN -0.036 nan 8.210 nan 0.000 0.425 49 Y N 1.327 121.651 120.300 0.041 0.000 2.655 49 Y HA 0.518 5.066 4.550 -0.004 0.000 0.336 49 Y C -0.331 175.584 175.900 0.025 0.000 1.154 49 Y CA -2.000 56.098 58.100 -0.003 0.000 1.055 49 Y CB 0.912 39.336 38.460 -0.060 0.000 1.295 49 Y HN 0.469 nan 8.280 nan 0.000 0.465 50 K N 1.258 121.724 120.400 0.111 0.000 3.156 50 K HA -0.244 4.074 4.320 -0.004 0.000 0.266 50 K C 0.958 177.524 176.600 -0.057 0.000 0.966 50 K CA 0.739 57.054 56.287 0.048 0.000 0.719 50 K CB -1.515 31.014 32.500 0.049 0.000 1.333 50 K HN 1.531 nan 8.250 nan 0.000 0.468 51 A N -1.861 120.950 122.820 -0.014 0.000 4.060 51 A HA -0.430 3.888 4.320 -0.004 0.000 0.243 51 A C 1.698 179.328 177.584 0.077 0.000 0.516 51 A CA 2.944 55.031 52.037 0.082 0.000 1.110 51 A CB -1.549 17.555 19.000 0.174 0.000 1.256 51 A HN 0.597 nan 8.150 nan 0.000 0.644 52 S N -1.346 114.338 115.700 -0.027 0.000 2.891 52 S HA 0.253 4.720 4.470 -0.004 0.000 0.247 52 S C 0.792 175.309 174.600 -0.140 0.000 1.063 52 S CA 0.442 58.613 58.200 -0.048 0.000 0.857 52 S CB 0.080 63.251 63.200 -0.049 0.000 0.800 52 S HN 0.926 nan 8.310 nan 0.000 0.540 53 S N 3.416 118.943 115.700 -0.289 0.000 2.629 53 S HA 0.171 4.639 4.470 -0.004 0.000 0.302 53 S C 0.053 174.400 174.600 -0.422 0.000 1.244 53 S CA 0.058 58.007 58.200 -0.419 0.000 1.098 53 S CB -0.409 62.375 63.200 -0.693 0.000 0.858 53 S HN 0.248 nan 8.310 nan 0.000 0.502 54 L N 2.444 123.570 121.223 -0.162 0.000 2.453 54 L HA 0.321 4.659 4.340 -0.004 0.000 0.261 54 L C 1.311 178.215 176.870 0.056 0.000 1.179 54 L CA -0.537 54.280 54.840 -0.038 0.000 0.813 54 L CB 0.276 42.343 42.059 0.013 0.000 1.110 54 L HN 0.573 nan 8.230 nan 0.000 0.466 55 E N 0.612 120.899 120.200 0.145 0.000 2.421 55 E HA 0.067 4.414 4.350 -0.004 0.000 0.253 55 E C -0.186 176.477 176.600 0.105 0.000 1.277 55 E CA -0.172 56.343 56.400 0.191 0.000 0.968 55 E CB 1.074 30.861 29.700 0.146 0.000 1.040 55 E HN 0.678 nan 8.360 nan 0.000 0.512 56 S N -0.724 115.030 115.700 0.090 0.000 2.560 56 S HA 0.255 4.722 4.470 -0.004 0.000 0.284 56 S C 1.079 175.708 174.600 0.047 0.000 1.327 56 S CA 0.077 58.313 58.200 0.060 0.000 1.055 56 S CB 0.912 64.142 63.200 0.050 0.000 0.868 56 S HN 0.813 nan 8.310 nan 0.000 0.506 57 G N 1.115 109.940 108.800 0.042 0.000 2.212 57 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.266 57 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.266 57 G C 0.139 175.061 174.900 0.036 0.000 0.978 57 G CA 0.112 45.235 45.100 0.037 0.000 0.632 57 G HN 1.206 nan 8.290 nan 0.000 0.537 58 V N 3.651 123.583 119.914 0.030 0.000 2.555 58 V HA 0.358 4.476 4.120 -0.004 0.000 0.286 58 V C -1.016 175.132 176.094 0.090 0.000 1.044 58 V CA -1.067 61.240 62.300 0.012 0.000 1.026 58 V CB 1.084 32.877 31.823 -0.050 0.000 0.981 58 V HN 0.271 nan 8.190 nan 0.000 0.480 59 P HA 0.014 nan 4.420 nan 0.000 0.260 59 P C 0.828 178.258 177.300 0.217 0.000 1.172 59 P CA 0.214 63.431 63.100 0.197 0.000 0.760 59 P CB 0.444 32.295 31.700 0.252 0.000 0.773 60 S N 3.072 118.836 115.700 0.106 0.000 2.520 60 S HA -0.220 4.248 4.470 -0.004 0.000 0.249 60 S C 1.558 176.172 174.600 0.023 0.000 0.983 60 S CA 0.874 59.112 58.200 0.064 0.000 0.958 60 S CB -0.696 62.519 63.200 0.025 0.000 0.750 60 S HN 0.654 nan 8.310 nan 0.000 0.527 61 R N 0.477 120.963 120.500 -0.023 0.000 2.276 61 R HA 0.105 4.442 4.340 -0.004 0.000 0.203 61 R C -0.419 175.677 176.300 -0.340 0.000 1.017 61 R CA 0.241 56.220 56.100 -0.202 0.000 1.010 61 R CB -0.330 29.787 30.300 -0.304 0.000 0.900 61 R HN 0.367 nan 8.270 nan 0.000 0.469 62 F N 1.403 121.301 119.950 -0.085 0.000 2.377 62 F HA 0.350 4.876 4.527 -0.002 0.000 0.328 62 F C 0.590 176.317 175.800 -0.121 0.000 1.094 62 F CA -0.195 57.731 58.000 -0.124 0.000 1.093 62 F CB 1.634 40.575 39.000 -0.098 0.000 1.214 62 F HN 0.015 nan 8.300 nan 0.000 0.518 63 S N -0.463 115.230 115.700 -0.011 0.000 2.672 63 S HA 0.921 5.389 4.470 -0.004 0.000 0.271 63 S C -0.759 173.793 174.600 -0.079 0.000 1.171 63 S CA -0.901 57.277 58.200 -0.036 0.000 0.817 63 S CB 1.612 64.779 63.200 -0.055 0.000 1.150 63 S HN 1.013 nan 8.310 nan 0.000 0.478 64 G N 0.122 108.898 108.800 -0.040 0.000 2.702 64 G HA2 0.655 4.613 3.960 -0.004 0.000 0.296 64 G HA3 0.655 4.613 3.960 -0.004 0.000 0.296 64 G C -1.307 173.622 174.900 0.048 0.000 1.463 64 G CA -0.262 44.840 45.100 0.004 0.000 0.890 64 G HN 1.472 nan 8.290 nan 0.000 0.534 65 S N -0.829 114.929 115.700 0.096 0.000 2.552 65 S HA 0.966 5.433 4.470 -0.004 0.000 0.272 65 S C -0.283 174.389 174.600 0.121 0.000 1.150 65 S CA -0.241 58.005 58.200 0.077 0.000 0.849 65 S CB 1.750 64.960 63.200 0.016 0.000 1.113 65 S HN 2.572 nan 8.310 nan 0.000 0.458 66 G N 0.215 109.048 108.800 0.055 0.000 2.347 66 G HA2 0.497 4.454 3.960 -0.004 0.000 0.303 66 G HA3 0.497 4.454 3.960 -0.004 0.000 0.303 66 G C -1.254 173.524 174.900 -0.204 0.000 1.481 66 G CA -0.214 44.828 45.100 -0.096 0.000 0.914 66 G HN 1.798 nan 8.290 nan 0.000 0.638 67 S N -0.256 115.141 115.700 -0.507 0.000 2.312 67 S HA 0.595 5.063 4.470 -0.004 0.000 0.173 67 S C 1.118 175.448 174.600 -0.451 0.000 1.488 67 S CA 0.513 58.501 58.200 -0.353 0.000 1.239 67 S CB 0.816 63.891 63.200 -0.209 0.000 1.215 67 S HN 2.850 nan 8.310 nan 0.000 0.438 68 G N 2.166 110.719 108.800 -0.411 0.000 2.609 68 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.235 68 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.235 68 G C 0.850 175.653 174.900 -0.162 0.000 1.177 68 G CA 0.970 45.973 45.100 -0.161 0.000 0.707 68 G HN 0.913 nan 8.290 nan 0.000 0.513 69 T N 1.107 115.456 114.554 -0.341 0.000 3.041 69 T HA 0.341 4.688 4.350 -0.004 0.000 0.276 69 T C -0.336 174.240 174.700 -0.207 0.000 0.948 69 T CA 1.118 63.129 62.100 -0.148 0.000 0.885 69 T CB 0.141 68.956 68.868 -0.087 0.000 1.175 69 T HN 0.817 nan 8.240 nan 0.000 0.529 70 E N 0.718 120.598 120.200 -0.535 0.000 2.291 70 E HA 0.461 4.808 4.350 -0.004 0.000 0.276 70 E C -1.807 174.478 176.600 -0.524 0.000 0.896 70 E CA -0.731 55.492 56.400 -0.296 0.000 0.774 70 E CB 1.321 30.918 29.700 -0.172 0.000 1.227 70 E HN 0.111 nan 8.360 nan 0.000 0.413 71 F N 0.589 120.596 119.950 0.095 0.000 2.578 71 F HA 0.559 5.083 4.527 -0.004 0.000 0.311 71 F C 0.094 176.052 175.800 0.263 0.000 1.094 71 F CA -0.670 57.428 58.000 0.163 0.000 0.923 71 F CB 2.799 41.900 39.000 0.169 0.000 1.230 71 F HN 0.423 nan 8.300 nan 0.000 0.450 72 T N 3.043 117.833 114.554 0.394 0.000 2.903 72 T HA 0.731 5.079 4.350 -0.004 0.000 0.299 72 T C -1.978 172.713 174.700 -0.015 0.000 1.093 72 T CA -0.531 61.693 62.100 0.206 0.000 1.002 72 T CB 1.405 70.322 68.868 0.083 0.000 1.127 72 T HN 0.618 nan 8.240 nan 0.000 0.488 73 L N 3.217 124.217 121.223 -0.372 0.000 2.376 73 L HA 0.766 5.104 4.340 -0.004 0.000 0.275 73 L C -0.699 175.916 176.870 -0.426 0.000 0.987 73 L CA -0.054 54.383 54.840 -0.671 0.000 0.828 73 L CB 2.103 43.283 42.059 -1.465 0.000 1.249 73 L HN 0.635 nan 8.230 nan 0.000 0.409 74 T N 5.810 120.183 114.554 -0.301 0.000 2.856 74 T HA 0.618 4.965 4.350 -0.004 0.000 0.283 74 T C -0.397 174.129 174.700 -0.289 0.000 1.008 74 T CA -0.261 61.689 62.100 -0.250 0.000 0.997 74 T CB 1.306 70.072 68.868 -0.171 0.000 0.992 74 T HN 0.393 nan 8.240 nan 0.000 0.454 75 I N 2.336 122.700 120.570 -0.343 0.000 2.404 75 I HA 0.248 4.415 4.170 -0.004 0.000 0.293 75 I C 1.437 177.352 176.117 -0.336 0.000 0.992 75 I CA -0.568 60.440 61.300 -0.487 0.000 1.149 75 I CB 2.057 39.727 38.000 -0.550 0.000 1.315 75 I HN 0.771 nan 8.210 nan 0.000 0.446 76 S N 3.126 118.644 115.700 -0.303 0.000 2.371 76 S HA -0.022 4.446 4.470 -0.004 0.000 0.221 76 S C 0.861 175.351 174.600 -0.184 0.000 1.036 76 S CA 0.308 58.388 58.200 -0.199 0.000 0.965 76 S CB -0.130 62.975 63.200 -0.158 0.000 0.845 76 S HN 0.677 nan 8.310 nan 0.000 0.475 77 S N 2.660 118.232 115.700 -0.213 0.000 2.520 77 S HA 0.588 5.055 4.470 -0.004 0.000 0.324 77 S C -0.526 173.941 174.600 -0.222 0.000 1.069 77 S CA -0.880 57.217 58.200 -0.172 0.000 1.121 77 S CB 0.707 63.829 63.200 -0.131 0.000 0.971 77 S HN 0.228 nan 8.310 nan 0.000 0.463 78 L N 3.263 124.365 121.223 -0.203 0.000 2.462 78 L HA 0.372 4.709 4.340 -0.004 0.000 0.272 78 L C 0.243 176.998 176.870 -0.192 0.000 1.166 78 L CA 0.949 55.636 54.840 -0.256 0.000 0.880 78 L CB 0.225 42.137 42.059 -0.244 0.000 1.142 78 L HN 0.777 nan 8.230 nan 0.000 0.473 79 Q N 6.377 126.054 119.800 -0.205 0.000 2.248 79 Q HA 0.419 4.757 4.340 -0.004 0.000 0.263 79 Q C -1.626 174.295 176.000 -0.131 0.000 1.007 79 Q CA -1.611 54.132 55.803 -0.100 0.000 0.877 79 Q CB 1.079 29.787 28.738 -0.051 0.000 1.315 79 Q HN 0.344 nan 8.270 nan 0.000 0.454 80 P HA -0.094 nan 4.420 nan 0.000 0.250 80 P C -0.849 176.587 177.300 0.228 0.000 1.239 80 P CA 1.063 64.333 63.100 0.284 0.000 0.756 80 P CB 0.416 32.268 31.700 0.253 0.000 1.013 81 D N -0.320 120.105 120.400 0.042 0.000 2.599 81 D HA 0.074 4.711 4.640 -0.004 0.000 0.249 81 D C -0.098 176.231 176.300 0.048 0.000 1.313 81 D CA -0.146 53.903 54.000 0.082 0.000 0.815 81 D CB 0.494 41.342 40.800 0.080 0.000 1.077 81 D HN 0.114 nan 8.370 nan 0.000 0.492 82 D N 0.192 120.526 120.400 -0.110 0.000 2.501 82 D HA 0.088 4.726 4.640 -0.004 0.000 0.224 82 D C -0.101 176.203 176.300 0.006 0.000 1.202 82 D CA -0.241 53.782 54.000 0.038 0.000 0.829 82 D CB 0.165 40.984 40.800 0.032 0.000 1.023 82 D HN 0.070 nan 8.370 nan 0.000 0.499 83 F N 1.783 121.841 119.950 0.180 0.000 2.413 83 F HA 0.577 5.100 4.527 -0.006 0.000 0.359 83 F C 0.854 176.725 175.800 0.118 0.000 1.122 83 F CA -0.496 57.602 58.000 0.163 0.000 1.160 83 F CB 0.913 39.975 39.000 0.104 0.000 1.146 83 F HN -0.114 nan 8.300 nan 0.000 0.514 84 A N 1.611 124.575 122.820 0.240 0.000 2.483 84 A HA 0.762 5.079 4.320 -0.004 0.000 0.306 84 A C -0.963 176.591 177.584 -0.049 0.000 1.137 84 A CA -0.838 51.211 52.037 0.021 0.000 0.626 84 A CB 0.641 19.545 19.000 -0.160 0.000 1.352 84 A HN 0.330 nan 8.150 nan 0.000 0.508 85 T N 0.631 115.071 114.554 -0.189 0.000 2.859 85 T HA 0.656 5.004 4.350 -0.004 0.000 0.281 85 T C -1.471 172.990 174.700 -0.400 0.000 1.005 85 T CA 0.272 62.259 62.100 -0.188 0.000 1.025 85 T CB 0.506 69.253 68.868 -0.202 0.000 0.977 85 T HN 0.355 nan 8.240 nan 0.000 0.458 86 Y N 1.150 121.413 120.300 -0.061 0.000 2.393 86 Y HA 0.587 5.135 4.550 -0.003 0.000 0.341 86 Y C -0.658 175.286 175.900 0.074 0.000 0.988 86 Y CA -0.986 57.203 58.100 0.148 0.000 1.078 86 Y CB 1.404 39.996 38.460 0.220 0.000 1.203 86 Y HN 0.586 nan 8.280 nan 0.000 0.453 87 Y N 1.065 121.692 120.300 0.545 0.000 2.499 87 Y HA 0.619 5.167 4.550 -0.004 0.000 0.347 87 Y C -0.187 175.876 175.900 0.272 0.000 0.987 87 Y CA -1.382 56.965 58.100 0.412 0.000 1.044 87 Y CB 1.592 40.299 38.460 0.412 0.000 1.245 87 Y HN 0.700 nan 8.280 nan 0.000 0.461 88 c N 0.805 119.439 118.600 0.057 0.000 2.454 88 c HA 0.798 5.365 4.570 -0.004 0.000 0.336 88 c C -0.643 173.347 174.090 -0.168 0.000 1.189 88 c CA -0.864 55.165 56.329 -0.501 0.000 1.877 88 c CB 1.226 43.015 42.510 -1.201 0.000 2.348 88 c HN 0.874 nan 8.230 nan 0.000 0.508 89 Q N 1.172 120.821 119.800 -0.250 0.000 2.372 89 Q HA 0.529 4.866 4.340 -0.004 0.000 0.273 89 Q C -1.147 174.587 176.000 -0.442 0.000 1.078 89 Q CA -0.139 55.399 55.803 -0.442 0.000 0.806 89 Q CB 2.138 30.392 28.738 -0.807 0.000 1.332 89 Q HN 0.931 nan 8.270 nan 0.000 0.435 90 Q N 1.060 120.567 119.800 -0.488 0.000 2.205 90 Q HA 0.307 4.644 4.340 -0.004 0.000 0.249 90 Q C -1.059 174.554 176.000 -0.646 0.000 0.948 90 Q CA -0.236 55.343 55.803 -0.372 0.000 0.895 90 Q CB 0.891 29.487 28.738 -0.236 0.000 1.249 90 Q HN 0.641 nan 8.270 nan 0.000 0.458 91 Y N 0.057 120.236 120.300 -0.203 0.000 2.696 91 Y HA 0.328 4.876 4.550 -0.005 0.000 0.260 91 Y C 0.522 176.130 175.900 -0.487 0.000 1.165 91 Y CA -0.412 57.443 58.100 -0.409 0.000 1.189 91 Y CB 0.438 38.776 38.460 -0.203 0.000 1.180 91 Y HN 0.756 nan 8.280 nan 0.000 0.538 92 N N -0.619 117.926 118.700 -0.258 0.000 2.336 92 N HA -0.040 4.698 4.740 -0.004 0.000 0.177 92 N C 0.679 175.967 175.510 -0.369 0.000 1.018 92 N CA 1.328 54.250 53.050 -0.215 0.000 0.878 92 N CB 0.278 38.743 38.487 -0.037 0.000 0.997 92 N HN 0.153 nan 8.380 nan 0.000 0.433 93 S N -0.681 114.759 115.700 -0.432 0.000 2.960 93 S HA 0.202 4.670 4.470 -0.004 0.000 0.256 93 S C -0.406 174.114 174.600 -0.134 0.000 1.017 93 S CA -0.532 57.523 58.200 -0.241 0.000 1.144 93 S CB -0.003 63.150 63.200 -0.078 0.000 1.109 93 S HN 0.295 nan 8.310 nan 0.000 0.638 94 Y N 1.993 122.119 120.300 -0.290 0.000 4.324 94 Y HA -0.287 4.260 4.550 -0.004 0.000 0.224 94 Y C 0.613 176.302 175.900 -0.352 0.000 1.113 94 Y CA 0.400 58.242 58.100 -0.431 0.000 1.887 94 Y CB -2.849 35.436 38.460 -0.291 0.000 1.602 94 Y HN 0.511 nan 8.280 nan 0.000 0.654 95 S N -0.353 115.248 115.700 -0.165 0.000 2.489 95 S HA 0.634 5.101 4.470 -0.004 0.000 0.277 95 S C -0.232 174.288 174.600 -0.133 0.000 1.230 95 S CA -0.884 57.279 58.200 -0.061 0.000 1.053 95 S CB 0.694 63.887 63.200 -0.011 0.000 0.955 95 S HN 0.169 nan 8.310 nan 0.000 0.488 96 F N 1.936 121.850 119.950 -0.061 0.000 2.418 96 F HA 0.541 5.065 4.527 -0.005 0.000 0.341 96 F C 1.512 177.324 175.800 0.020 0.000 1.120 96 F CA 0.108 58.092 58.000 -0.027 0.000 1.232 96 F CB 0.438 39.417 39.000 -0.034 0.000 1.175 96 F HN 0.852 nan 8.300 nan 0.000 0.569 97 G N 1.682 110.627 108.800 0.242 0.000 2.616 97 G HA2 0.318 4.275 3.960 -0.004 0.000 0.268 97 G HA3 0.318 4.275 3.960 -0.004 0.000 0.268 97 G C -2.033 173.039 174.900 0.288 0.000 1.213 97 G CA -1.088 44.126 45.100 0.190 0.000 0.926 97 G HN 0.440 nan 8.290 nan 0.000 0.523 98 P HA 0.151 nan 4.420 nan 0.000 0.218 98 P C 0.848 178.288 177.300 0.234 0.000 1.149 98 P CA 1.573 64.801 63.100 0.213 0.000 0.817 98 P CB 0.119 31.900 31.700 0.136 0.000 0.785 99 G N -2.688 106.187 108.800 0.125 0.000 2.440 99 G HA2 0.138 4.096 3.960 -0.004 0.000 0.684 99 G HA3 0.138 4.096 3.960 -0.004 0.000 0.684 99 G C -1.230 173.638 174.900 -0.052 0.000 1.309 99 G CA -0.746 44.212 45.100 -0.236 0.000 0.931 99 G HN -0.021 nan 8.290 nan 0.000 0.612 100 T N 1.109 115.634 114.554 -0.048 0.000 3.170 100 T HA 0.465 4.812 4.350 -0.004 0.000 0.315 100 T C -0.346 174.417 174.700 0.104 0.000 0.967 100 T CA -0.671 61.478 62.100 0.082 0.000 1.024 100 T CB 1.523 70.488 68.868 0.162 0.000 1.018 100 T HN 0.687 nan 8.240 nan 0.000 0.449 101 K N 3.591 124.044 120.400 0.089 0.000 2.211 101 K HA 0.570 4.887 4.320 -0.004 0.000 0.275 101 K C -0.709 175.996 176.600 0.175 0.000 1.024 101 K CA -0.457 55.902 56.287 0.120 0.000 0.887 101 K CB 0.988 33.541 32.500 0.088 0.000 1.084 101 K HN 0.351 nan 8.250 nan 0.000 0.463 102 V N 5.324 125.390 119.914 0.252 0.000 2.439 102 V HA 0.169 4.286 4.120 -0.004 0.000 0.282 102 V C 0.084 176.380 176.094 0.337 0.000 1.039 102 V CA -0.520 61.961 62.300 0.301 0.000 0.913 102 V CB 1.391 33.434 31.823 0.368 0.000 0.983 102 V HN 0.938 nan 8.190 nan 0.000 0.460 103 D N 4.319 124.888 120.400 0.282 0.000 2.533 103 D HA 0.434 5.071 4.640 -0.004 0.000 0.247 103 D C -0.614 175.700 176.300 0.025 0.000 1.056 103 D CA -0.912 53.193 54.000 0.176 0.000 1.054 103 D CB 2.097 43.051 40.800 0.256 0.000 1.400 103 D HN 0.312 nan 8.370 nan 0.000 0.533 104 I N 0.758 121.171 120.570 -0.262 0.000 2.337 104 I HA 0.136 4.304 4.170 -0.004 0.000 0.291 104 I C 1.171 177.179 176.117 -0.182 0.000 1.046 104 I CA -0.581 60.434 61.300 -0.474 0.000 1.324 104 I CB 0.764 38.353 38.000 -0.685 0.000 1.409 104 I HN 0.131 nan 8.210 nan 0.000 0.494 105 K N 7.048 127.407 120.400 -0.068 0.000 2.336 105 K HA 0.336 4.653 4.320 -0.004 0.000 0.262 105 K C -0.137 176.281 176.600 -0.303 0.000 0.992 105 K CA 0.046 56.315 56.287 -0.029 0.000 0.927 105 K CB 0.776 33.308 32.500 0.053 0.000 0.956 105 K HN 0.633 nan 8.250 nan 0.000 0.495 106 R N 0.359 120.593 120.500 -0.443 0.000 2.774 106 R HA 0.070 4.408 4.340 -0.004 0.000 0.279 106 R C -1.258 174.888 176.300 -0.256 0.000 1.022 106 R CA -0.441 55.358 56.100 -0.502 0.000 0.855 106 R CB 0.791 30.550 30.300 -0.901 0.000 1.279 106 R HN 0.864 nan 8.270 nan 0.000 0.485 107 T N -0.558 113.925 114.554 -0.118 0.000 2.899 107 T HA 0.335 4.683 4.350 -0.004 0.000 0.295 107 T C 0.934 175.724 174.700 0.150 0.000 1.033 107 T CA -0.499 61.618 62.100 0.029 0.000 1.084 107 T CB 0.910 69.787 68.868 0.014 0.000 0.979 107 T HN 0.453 nan 8.240 nan 0.000 0.532 108 V N -0.352 119.687 119.914 0.209 0.000 2.673 108 V HA 0.576 4.694 4.120 -0.004 0.000 0.303 108 V C 0.279 176.508 176.094 0.225 0.000 1.046 108 V CA -0.670 61.793 62.300 0.271 0.000 1.126 108 V CB -0.811 31.124 31.823 0.187 0.000 0.934 108 V HN 1.324 nan 8.190 nan 0.000 0.487 109 A N 4.151 127.155 122.820 0.307 0.000 2.359 109 A HA 0.895 5.213 4.320 -0.004 0.000 0.303 109 A C 0.016 177.776 177.584 0.293 0.000 1.066 109 A CA -0.237 51.940 52.037 0.233 0.000 0.730 109 A CB 1.351 20.471 19.000 0.201 0.000 1.211 109 A HN 2.125 nan 8.150 nan 0.000 0.439 110 A N 4.446 127.388 122.820 0.203 0.000 2.301 110 A HA 0.780 5.097 4.320 -0.004 0.000 0.298 110 A C -2.069 175.517 177.584 0.003 0.000 1.185 110 A CA -1.521 50.611 52.037 0.159 0.000 0.830 110 A CB -0.069 19.012 19.000 0.136 0.000 1.112 110 A HN 0.656 nan 8.150 nan 0.000 0.508 111 P HA 0.170 nan 4.420 nan 0.000 0.272 111 P C -0.594 176.606 177.300 -0.166 0.000 1.240 111 P CA -0.116 62.895 63.100 -0.148 0.000 0.791 111 P CB 0.772 32.205 31.700 -0.445 0.000 0.978 112 S N 0.229 115.819 115.700 -0.184 0.000 2.438 112 S HA 0.350 4.818 4.470 -0.004 0.000 0.316 112 S C 0.157 174.375 174.600 -0.636 0.000 1.084 112 S CA -0.805 57.161 58.200 -0.389 0.000 1.107 112 S CB 0.647 63.624 63.200 -0.371 0.000 0.981 112 S HN 0.237 nan 8.310 nan 0.000 0.466 113 V N 3.939 123.519 119.914 -0.556 0.000 2.546 113 V HA 0.508 4.625 4.120 -0.004 0.000 0.284 113 V C -0.703 175.039 176.094 -0.586 0.000 1.050 113 V CA -0.294 61.740 62.300 -0.445 0.000 0.981 113 V CB -0.209 31.445 31.823 -0.281 0.000 0.990 113 V HN 0.748 nan 8.190 nan 0.000 0.474 114 F N 4.259 124.148 119.950 -0.101 0.000 2.569 114 F HA 0.697 5.222 4.527 -0.004 0.000 0.312 114 F C -0.242 175.357 175.800 -0.335 0.000 1.109 114 F CA -0.674 57.187 58.000 -0.232 0.000 0.919 114 F CB 1.850 40.717 39.000 -0.221 0.000 1.211 114 F HN 0.323 nan 8.300 nan 0.000 0.446 115 I N 2.276 122.661 120.570 -0.308 0.000 2.828 115 I HA 0.635 4.803 4.170 -0.004 0.000 0.302 115 I C -1.801 174.028 176.117 -0.480 0.000 1.101 115 I CA -0.837 60.356 61.300 -0.179 0.000 1.031 115 I CB 2.009 40.056 38.000 0.078 0.000 1.231 115 I HN 0.453 nan 8.210 nan 0.000 0.427 116 F N 6.019 126.005 119.950 0.059 0.000 2.579 116 F HA 0.501 5.025 4.527 -0.004 0.000 0.325 116 F C -2.308 173.369 175.800 -0.205 0.000 1.162 116 F CA -1.988 55.968 58.000 -0.074 0.000 0.946 116 F CB 1.223 40.212 39.000 -0.018 0.000 1.211 116 F HN 0.212 nan 8.300 nan 0.000 0.447 117 P HA 0.078 nan 4.420 nan 0.000 0.271 117 P C -2.518 174.667 177.300 -0.192 0.000 1.238 117 P CA -0.768 61.997 63.100 -0.557 0.000 0.794 117 P CB -0.023 31.215 31.700 -0.771 0.000 0.959 118 P HA 0.000 nan 4.420 nan 0.000 0.264 118 P C -0.126 177.090 177.300 -0.140 0.000 1.183 118 P CA 0.362 63.324 63.100 -0.230 0.000 0.763 118 P CB 0.177 31.589 31.700 -0.479 0.000 0.807 119 S N 1.715 117.349 115.700 -0.110 0.000 2.601 119 S HA 0.139 4.606 4.470 -0.004 0.000 0.271 119 S C 0.751 175.314 174.600 -0.063 0.000 1.305 119 S CA -0.257 57.901 58.200 -0.070 0.000 1.022 119 S CB 0.576 63.740 63.200 -0.061 0.000 0.940 119 S HN 0.252 nan 8.310 nan 0.000 0.525 120 D N 1.989 122.370 120.400 -0.031 0.000 2.219 120 D HA -0.002 4.636 4.640 -0.004 0.000 0.205 120 D C 1.675 177.962 176.300 -0.021 0.000 0.970 120 D CA 1.235 55.227 54.000 -0.014 0.000 0.851 120 D CB -0.085 40.720 40.800 0.008 0.000 0.943 120 D HN 0.742 nan 8.370 nan 0.000 0.488 121 E N 0.355 120.538 120.200 -0.028 0.000 2.058 121 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 121 E C 1.905 178.482 176.600 -0.038 0.000 0.997 121 E CA 0.923 57.306 56.400 -0.029 0.000 0.801 121 E CB -0.178 29.504 29.700 -0.031 0.000 0.746 121 E HN 0.335 nan 8.360 nan 0.000 0.450 122 Q N 0.171 119.938 119.800 -0.055 0.000 2.119 122 Q HA -0.117 4.221 4.340 -0.004 0.000 0.201 122 Q C 2.079 178.038 176.000 -0.067 0.000 0.972 122 Q CA 0.891 56.654 55.803 -0.066 0.000 0.847 122 Q CB -0.025 28.658 28.738 -0.093 0.000 0.903 122 Q HN 0.305 nan 8.270 nan 0.000 0.433 123 L N 0.491 121.672 121.223 -0.070 0.000 2.131 123 L HA -0.193 4.144 4.340 -0.004 0.000 0.210 123 L C 2.322 179.180 176.870 -0.020 0.000 1.092 123 L CA 1.192 55.999 54.840 -0.055 0.000 0.759 123 L CB -0.227 41.812 42.059 -0.032 0.000 0.903 123 L HN 0.127 nan 8.230 nan 0.000 0.435 124 K N -0.267 120.124 120.400 -0.015 0.000 2.113 124 K HA -0.158 4.160 4.320 -0.004 0.000 0.208 124 K C 2.009 178.604 176.600 -0.008 0.000 1.047 124 K CA 1.718 58.002 56.287 -0.006 0.000 0.928 124 K CB -0.245 32.251 32.500 -0.007 0.000 0.716 124 K HN 0.189 nan 8.250 nan 0.000 0.446 125 S N -0.331 115.358 115.700 -0.018 0.000 2.595 125 S HA 0.017 4.484 4.470 -0.004 0.000 0.235 125 S C 1.162 175.753 174.600 -0.016 0.000 0.974 125 S CA 0.800 58.989 58.200 -0.018 0.000 0.942 125 S CB 0.116 63.300 63.200 -0.027 0.000 0.766 125 S HN 0.619 nan 8.310 nan 0.000 0.536 126 G N 0.587 109.380 108.800 -0.013 0.000 2.132 126 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.228 126 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.228 126 G C 0.088 174.983 174.900 -0.009 0.000 1.000 126 G CA 0.256 45.355 45.100 -0.002 0.000 0.693 126 G HN 0.519 nan 8.290 nan 0.000 0.515 127 T N -1.104 113.428 114.554 -0.036 0.000 2.802 127 T HA 0.812 5.159 4.350 -0.004 0.000 0.311 127 T C -1.186 173.441 174.700 -0.123 0.000 1.405 127 T CA 0.546 62.614 62.100 -0.054 0.000 1.016 127 T CB 1.696 70.539 68.868 -0.041 0.000 1.352 127 T HN 1.744 nan 8.240 nan 0.000 0.498 128 A N 1.553 124.274 122.820 -0.166 0.000 2.402 128 A HA 0.745 5.063 4.320 -0.004 0.000 0.291 128 A C -0.774 176.665 177.584 -0.241 0.000 1.051 128 A CA -0.547 51.296 52.037 -0.323 0.000 0.716 128 A CB 1.461 20.070 19.000 -0.652 0.000 1.223 128 A HN 0.591 nan 8.150 nan 0.000 0.425 129 S N 0.942 116.511 115.700 -0.218 0.000 2.449 129 S HA 0.589 5.056 4.470 -0.004 0.000 0.310 129 S C -0.390 174.133 174.600 -0.127 0.000 1.096 129 S CA -0.508 57.602 58.200 -0.150 0.000 1.095 129 S CB 1.482 64.624 63.200 -0.096 0.000 1.007 129 S HN 0.664 nan 8.310 nan 0.000 0.474 130 V N 3.813 123.663 119.914 -0.107 0.000 2.370 130 V HA 0.434 4.552 4.120 -0.004 0.000 0.283 130 V C -0.155 176.058 176.094 0.198 0.000 1.023 130 V CA -0.678 61.653 62.300 0.051 0.000 0.857 130 V CB 1.422 33.288 31.823 0.071 0.000 0.985 130 V HN 0.647 nan 8.190 nan 0.000 0.443 131 V N 4.329 124.442 119.914 0.332 0.000 2.427 131 V HA 0.412 4.529 4.120 -0.004 0.000 0.286 131 V C -0.088 176.349 176.094 0.571 0.000 1.034 131 V CA -0.341 62.207 62.300 0.412 0.000 0.893 131 V CB 1.718 33.697 31.823 0.261 0.000 0.982 131 V HN 1.030 nan 8.190 nan 0.000 0.452 132 c N 6.986 125.893 118.600 0.512 0.000 2.408 132 c HA 0.646 5.213 4.570 -0.004 0.000 0.321 132 c C -0.567 173.677 174.090 0.257 0.000 1.245 132 c CA -0.701 55.798 56.329 0.285 0.000 1.523 132 c CB 0.406 42.897 42.510 -0.031 0.000 2.178 132 c HN 0.916 nan 8.230 nan 0.000 0.488 133 L N 6.461 127.851 121.223 0.277 0.000 2.305 133 L HA 0.594 4.932 4.340 -0.004 0.000 0.284 133 L C -1.335 175.632 176.870 0.162 0.000 1.013 133 L CA -0.569 54.452 54.840 0.303 0.000 0.819 133 L CB 1.302 43.680 42.059 0.532 0.000 1.227 133 L HN 0.659 nan 8.230 nan 0.000 0.417 134 L N 5.311 126.590 121.223 0.094 0.000 2.255 134 L HA 0.381 4.719 4.340 -0.004 0.000 0.289 134 L C 0.013 176.976 176.870 0.154 0.000 1.046 134 L CA 0.083 54.905 54.840 -0.030 0.000 0.816 134 L CB 0.745 42.671 42.059 -0.222 0.000 1.197 134 L HN 0.487 nan 8.230 nan 0.000 0.427 135 N N 3.163 121.955 118.700 0.153 0.000 2.421 135 N HA 0.313 5.050 4.740 -0.004 0.000 0.285 135 N C -0.769 174.903 175.510 0.271 0.000 1.027 135 N CA -0.314 52.905 53.050 0.282 0.000 0.918 135 N CB 0.659 39.404 38.487 0.430 0.000 1.152 135 N HN 0.388 nan 8.380 nan 0.000 0.485 136 N N 1.735 120.602 118.700 0.277 0.000 2.525 136 N HA -0.211 4.527 4.740 -0.004 0.000 0.283 136 N C -1.470 174.201 175.510 0.269 0.000 1.259 136 N CA 0.925 54.094 53.050 0.198 0.000 0.689 136 N CB -1.224 37.345 38.487 0.137 0.000 0.899 136 N HN 0.502 nan 8.380 nan 0.000 0.541 137 F N -0.422 119.567 119.950 0.065 0.000 2.664 137 F HA 0.826 5.350 4.527 -0.005 0.000 0.317 137 F C -1.065 174.881 175.800 0.243 0.000 1.108 137 F CA -1.326 56.695 58.000 0.035 0.000 0.957 137 F CB 1.347 40.180 39.000 -0.277 0.000 1.365 137 F HN 0.082 nan 8.300 nan 0.000 0.475 138 Y N 1.198 121.676 120.300 0.298 0.000 2.482 138 Y HA 0.637 5.184 4.550 -0.005 0.000 0.334 138 Y C -3.101 173.064 175.900 0.442 0.000 1.091 138 Y CA -2.247 56.019 58.100 0.276 0.000 1.027 138 Y CB 2.771 41.328 38.460 0.161 0.000 1.306 138 Y HN 0.441 nan 8.280 nan 0.000 0.446 139 P HA 0.316 nan 4.420 nan 0.000 0.279 139 P C 0.278 177.490 177.300 -0.148 0.000 1.276 139 P CA -0.454 62.328 63.100 -0.531 0.000 0.801 139 P CB 1.015 32.485 31.700 -0.383 0.000 1.127 140 R N -0.402 119.819 120.500 -0.464 0.000 2.237 140 R HA -0.069 4.269 4.340 -0.004 0.000 0.219 140 R C -0.257 176.021 176.300 -0.037 0.000 1.080 140 R CA 1.106 56.938 56.100 -0.446 0.000 0.995 140 R CB -0.187 29.694 30.300 -0.698 0.000 0.875 140 R HN 0.527 nan 8.270 nan 0.000 0.462 141 E N 0.057 120.257 120.200 0.000 0.000 2.089 141 E HA 0.355 4.703 4.350 -0.004 0.000 0.284 141 E C -1.127 175.556 176.600 0.138 0.000 1.023 141 E CA -0.142 56.279 56.400 0.035 0.000 0.819 141 E CB 1.689 31.372 29.700 -0.029 0.000 1.076 141 E HN 0.172 nan 8.360 nan 0.000 0.396 142 A N 3.645 126.533 122.820 0.113 0.000 2.466 142 A HA 0.442 4.759 4.320 -0.004 0.000 0.284 142 A C -0.491 177.063 177.584 -0.049 0.000 1.049 142 A CA -1.066 50.997 52.037 0.043 0.000 0.760 142 A CB 0.659 19.552 19.000 -0.178 0.000 1.274 142 A HN 0.509 nan 8.150 nan 0.000 0.412 143 K N 1.253 121.621 120.400 -0.053 0.000 2.090 143 K HA 0.802 5.119 4.320 -0.004 0.000 0.249 143 K C -1.132 175.409 176.600 -0.099 0.000 0.995 143 K CA -0.512 55.741 56.287 -0.056 0.000 0.914 143 K CB 1.668 34.147 32.500 -0.036 0.000 1.057 143 K HN 0.350 nan 8.250 nan 0.000 0.462 144 V N 2.050 121.905 119.914 -0.098 0.000 2.577 144 V HA 0.292 4.409 4.120 -0.004 0.000 0.303 144 V C -0.990 175.016 176.094 -0.146 0.000 1.042 144 V CA -0.780 61.415 62.300 -0.175 0.000 0.872 144 V CB 1.540 33.241 31.823 -0.205 0.000 0.998 144 V HN 0.843 nan 8.190 nan 0.000 0.423 145 Q N 2.442 122.125 119.800 -0.195 0.000 2.394 145 Q HA 0.506 4.844 4.340 -0.004 0.000 0.273 145 Q C -1.735 174.189 176.000 -0.126 0.000 1.089 145 Q CA -0.601 55.157 55.803 -0.074 0.000 0.812 145 Q CB 3.236 31.959 28.738 -0.026 0.000 1.353 145 Q HN 0.720 nan 8.270 nan 0.000 0.438 146 W N 1.427 122.733 121.300 0.011 0.000 2.520 146 W HA 0.451 5.109 4.660 -0.004 0.000 0.323 146 W C -0.265 176.245 176.519 -0.015 0.000 1.062 146 W CA -0.442 56.914 57.345 0.018 0.000 1.215 146 W CB 1.512 30.997 29.460 0.041 0.000 1.340 146 W HN 0.240 nan 8.180 nan 0.000 0.516 147 K N 2.101 122.644 120.400 0.239 0.000 2.324 147 K HA 0.684 5.002 4.320 -0.004 0.000 0.253 147 K C -1.377 175.205 176.600 -0.029 0.000 0.932 147 K CA -0.944 55.384 56.287 0.069 0.000 0.799 147 K CB 2.454 34.962 32.500 0.013 0.000 1.154 147 K HN 0.144 nan 8.250 nan 0.000 0.425 148 V N 3.257 123.061 119.914 -0.183 0.000 2.488 148 V HA 0.221 4.338 4.120 -0.004 0.000 0.293 148 V C -1.224 174.653 176.094 -0.362 0.000 1.027 148 V CA -0.850 61.179 62.300 -0.451 0.000 0.862 148 V CB 1.323 32.761 31.823 -0.642 0.000 1.008 148 V HN 0.866 nan 8.190 nan 0.000 0.428 149 D N 4.925 125.155 120.400 -0.284 0.000 9.024 149 D HA -0.169 4.468 4.640 -0.004 0.000 0.279 149 D C 0.964 177.212 176.300 -0.086 0.000 2.512 149 D CA 1.320 55.233 54.000 -0.144 0.000 2.322 149 D CB -0.151 40.626 40.800 -0.040 0.000 0.967 149 D HN 0.890 nan 8.370 nan 0.000 0.684 150 N N 1.277 119.938 118.700 -0.065 0.000 3.662 150 N HA -0.394 4.344 4.740 -0.004 0.000 0.214 150 N C 0.184 175.667 175.510 -0.045 0.000 0.173 150 N CA 4.035 57.058 53.050 -0.045 0.000 3.089 150 N CB -1.178 37.291 38.487 -0.031 0.000 1.212 150 N HN 1.403 nan 8.380 nan 0.000 0.333 151 A N -0.204 122.588 122.820 -0.047 0.000 2.861 151 A HA 0.433 4.750 4.320 -0.004 0.000 0.195 151 A C -0.520 177.037 177.584 -0.046 0.000 1.370 151 A CA -0.347 51.666 52.037 -0.040 0.000 1.377 151 A CB -0.501 18.483 19.000 -0.026 0.000 1.144 151 A HN 0.200 nan 8.150 nan 0.000 0.628 152 L N 1.173 122.352 121.223 -0.073 0.000 2.407 152 L HA 0.281 4.618 4.340 -0.004 0.000 0.282 152 L C 0.745 177.581 176.870 -0.056 0.000 1.110 152 L CA -0.218 54.580 54.840 -0.070 0.000 0.863 152 L CB 0.532 42.522 42.059 -0.115 0.000 1.207 152 L HN 0.527 nan 8.230 nan 0.000 0.454 153 Q N 2.417 122.205 119.800 -0.020 0.000 2.263 153 Q HA 0.100 4.438 4.340 -0.004 0.000 0.270 153 Q C -0.435 175.579 176.000 0.023 0.000 1.104 153 Q CA 0.279 56.090 55.803 0.013 0.000 0.909 153 Q CB 0.607 29.354 28.738 0.014 0.000 1.214 153 Q HN 0.596 nan 8.270 nan 0.000 0.400 154 S N 2.591 118.324 115.700 0.055 0.000 2.475 154 S HA 0.551 5.019 4.470 -0.004 0.000 0.281 154 S C 0.012 174.647 174.600 0.059 0.000 1.198 154 S CA -0.388 57.833 58.200 0.034 0.000 1.063 154 S CB 1.323 64.521 63.200 -0.003 0.000 0.972 154 S HN 0.732 nan 8.310 nan 0.000 0.486 155 G N 3.003 111.822 108.800 0.031 0.000 3.628 155 G HA2 0.441 4.399 3.960 -0.004 0.000 0.328 155 G HA3 0.441 4.399 3.960 -0.004 0.000 0.328 155 G C -0.170 174.743 174.900 0.023 0.000 1.200 155 G CA -0.779 44.343 45.100 0.038 0.000 1.364 155 G HN 0.868 nan 8.290 nan 0.000 0.503 156 N N 0.171 118.882 118.700 0.018 0.000 3.771 156 N HA 0.044 4.782 4.740 -0.004 0.000 0.143 156 N C -1.057 174.437 175.510 -0.026 0.000 1.391 156 N CA -0.569 52.478 53.050 -0.006 0.000 1.233 156 N CB 0.081 38.553 38.487 -0.025 0.000 1.721 156 N HN 0.160 nan 8.380 nan 0.000 0.698 157 S N 0.564 116.274 115.700 0.016 0.000 2.720 157 S HA 0.555 5.022 4.470 -0.004 0.000 0.287 157 S C -1.296 173.344 174.600 0.066 0.000 1.168 157 S CA -0.724 57.494 58.200 0.030 0.000 0.832 157 S CB 2.484 65.767 63.200 0.139 0.000 1.166 157 S HN 0.404 nan 8.310 nan 0.000 0.493 158 Q N 0.381 120.238 119.800 0.095 0.000 2.263 158 Q HA 0.420 4.757 4.340 -0.004 0.000 0.262 158 Q C -1.738 174.334 176.000 0.120 0.000 0.984 158 Q CA -0.260 55.595 55.803 0.088 0.000 0.813 158 Q CB 2.443 31.217 28.738 0.059 0.000 1.299 158 Q HN 0.557 nan 8.270 nan 0.000 0.428 159 E N 0.674 120.943 120.200 0.116 0.000 2.222 159 E HA 0.672 5.019 4.350 -0.004 0.000 0.272 159 E C -1.052 175.608 176.600 0.099 0.000 0.982 159 E CA -0.364 56.109 56.400 0.122 0.000 0.842 159 E CB 1.928 31.696 29.700 0.113 0.000 1.144 159 E HN 0.295 nan 8.360 nan 0.000 0.397 160 S N 1.011 116.774 115.700 0.105 0.000 2.546 160 S HA 0.614 5.081 4.470 -0.004 0.000 0.274 160 S C -1.631 173.033 174.600 0.108 0.000 1.121 160 S CA -0.691 57.564 58.200 0.091 0.000 0.887 160 S CB 1.097 64.344 63.200 0.078 0.000 1.094 160 S HN 0.215 nan 8.310 nan 0.000 0.474 161 V N 3.296 123.272 119.914 0.103 0.000 2.656 161 V HA 0.606 4.723 4.120 -0.004 0.000 0.307 161 V C 0.604 176.773 176.094 0.125 0.000 1.051 161 V CA -0.806 61.571 62.300 0.129 0.000 0.893 161 V CB 1.705 33.599 31.823 0.118 0.000 0.999 161 V HN 1.025 nan 8.190 nan 0.000 0.426 162 T N 0.372 115.005 114.554 0.132 0.000 2.788 162 T HA 0.532 4.880 4.350 -0.004 0.000 0.280 162 T C -0.057 174.709 174.700 0.109 0.000 0.984 162 T CA -0.393 61.761 62.100 0.090 0.000 0.972 162 T CB 1.474 70.373 68.868 0.052 0.000 1.039 162 T HN 0.676 nan 8.240 nan 0.000 0.530 163 E N -0.147 120.075 120.200 0.036 0.000 2.345 163 E HA 0.177 4.524 4.350 -0.004 0.000 0.259 163 E C -0.034 176.432 176.600 -0.224 0.000 1.117 163 E CA -0.426 55.978 56.400 0.007 0.000 0.913 163 E CB 0.620 30.317 29.700 -0.006 0.000 1.057 163 E HN 0.689 nan 8.360 nan 0.000 0.432 164 Q N 1.916 121.460 119.800 -0.426 0.000 2.264 164 Q HA -0.112 4.226 4.340 -0.004 0.000 0.296 164 Q C -0.551 175.217 176.000 -0.387 0.000 1.103 164 Q CA 0.291 55.639 55.803 -0.758 0.000 0.967 164 Q CB 0.301 28.709 28.738 -0.550 0.000 1.090 164 Q HN 0.450 nan 8.270 nan 0.000 0.379 165 D N 2.022 122.210 120.400 -0.353 0.000 2.455 165 D HA -0.052 4.585 4.640 -0.004 0.000 0.241 165 D C 0.368 176.569 176.300 -0.165 0.000 1.138 165 D CA 0.342 54.222 54.000 -0.200 0.000 0.877 165 D CB 0.985 41.689 40.800 -0.160 0.000 1.187 165 D HN 0.748 nan 8.370 nan 0.000 0.451 166 S N 3.372 119.005 115.700 -0.111 0.000 2.447 166 S HA -0.127 4.341 4.470 -0.004 0.000 0.233 166 S C 1.371 175.923 174.600 -0.081 0.000 1.006 166 S CA 0.686 58.833 58.200 -0.089 0.000 0.957 166 S CB 0.269 63.438 63.200 -0.053 0.000 0.773 166 S HN 0.405 nan 8.310 nan 0.000 0.507 167 K N 1.778 122.132 120.400 -0.076 0.000 2.159 167 K HA 0.100 4.418 4.320 -0.004 0.000 0.210 167 K C 1.778 178.329 176.600 -0.082 0.000 1.026 167 K CA 1.237 57.485 56.287 -0.064 0.000 0.959 167 K CB -0.310 32.163 32.500 -0.045 0.000 0.890 167 K HN 0.426 nan 8.250 nan 0.000 0.459 168 D N -0.605 119.744 120.400 -0.086 0.000 2.249 168 D HA 0.030 4.667 4.640 -0.004 0.000 0.205 168 D C -0.140 176.075 176.300 -0.141 0.000 0.962 168 D CA 0.516 54.461 54.000 -0.093 0.000 0.860 168 D CB 0.068 40.833 40.800 -0.059 0.000 0.955 168 D HN -0.004 nan 8.370 nan 0.000 0.505 169 S N -1.066 114.527 115.700 -0.178 0.000 3.593 169 S HA -0.158 4.309 4.470 -0.004 0.000 0.301 169 S C 0.501 174.962 174.600 -0.231 0.000 1.209 169 S CA 0.764 58.812 58.200 -0.252 0.000 0.878 169 S CB -2.751 60.278 63.200 -0.285 0.000 1.000 169 S HN 0.810 nan 8.310 nan 0.000 0.578 170 T N -1.111 113.337 114.554 -0.177 0.000 2.814 170 T HA 0.725 5.073 4.350 -0.004 0.000 0.284 170 T C -0.154 174.324 174.700 -0.370 0.000 0.998 170 T CA -0.420 61.625 62.100 -0.092 0.000 0.935 170 T CB 0.670 69.523 68.868 -0.026 0.000 1.167 170 T HN 0.209 nan 8.240 nan 0.000 0.545 171 Y N -1.168 118.889 120.300 -0.405 0.000 2.570 171 Y HA 0.649 5.196 4.550 -0.005 0.000 0.345 171 Y C 0.349 175.970 175.900 -0.466 0.000 1.014 171 Y CA -0.940 56.875 58.100 -0.474 0.000 1.063 171 Y CB 2.588 40.648 38.460 -0.665 0.000 1.272 171 Y HN 0.740 nan 8.280 nan 0.000 0.477 172 S N 1.588 117.308 115.700 0.032 0.000 2.634 172 S HA 0.769 5.236 4.470 -0.004 0.000 0.296 172 S C -1.657 173.129 174.600 0.309 0.000 1.104 172 S CA -0.809 57.539 58.200 0.247 0.000 0.920 172 S CB 1.976 65.289 63.200 0.188 0.000 1.111 172 S HN 0.574 nan 8.310 nan 0.000 0.493 173 L N 0.920 122.360 121.223 0.361 0.000 2.424 173 L HA 0.714 5.051 4.340 -0.004 0.000 0.258 173 L C -1.208 175.779 176.870 0.195 0.000 0.995 173 L CA -0.251 54.746 54.840 0.261 0.000 0.821 173 L CB 2.160 44.403 42.059 0.306 0.000 1.383 173 L HN 0.714 nan 8.230 nan 0.000 0.410 174 S N 1.222 117.023 115.700 0.167 0.000 2.568 174 S HA 0.682 5.149 4.470 -0.004 0.000 0.302 174 S C -0.997 173.716 174.600 0.188 0.000 1.082 174 S CA -0.611 57.694 58.200 0.175 0.000 1.009 174 S CB 1.811 65.101 63.200 0.150 0.000 1.069 174 S HN 0.538 nan 8.310 nan 0.000 0.500 175 S N 1.322 117.179 115.700 0.262 0.000 2.736 175 S HA 0.543 5.010 4.470 -0.004 0.000 0.285 175 S C -0.965 173.904 174.600 0.449 0.000 1.163 175 S CA -0.519 57.896 58.200 0.359 0.000 1.025 175 S CB 0.738 64.187 63.200 0.415 0.000 1.030 175 S HN 0.650 nan 8.310 nan 0.000 0.486 176 T N 5.151 119.858 114.554 0.254 0.000 2.837 176 T HA 0.495 4.842 4.350 -0.004 0.000 0.285 176 T C -0.512 174.154 174.700 -0.055 0.000 0.984 176 T CA -0.433 61.740 62.100 0.122 0.000 1.049 176 T CB 0.868 69.771 68.868 0.058 0.000 0.947 176 T HN 0.563 nan 8.240 nan 0.000 0.472 177 L N 3.078 124.121 121.223 -0.300 0.000 2.322 177 L HA 0.562 4.900 4.340 -0.004 0.000 0.281 177 L C -0.404 176.306 176.870 -0.266 0.000 1.014 177 L CA -0.545 53.983 54.840 -0.519 0.000 0.815 177 L CB 1.624 43.082 42.059 -1.002 0.000 1.247 177 L HN 0.716 nan 8.230 nan 0.000 0.421 178 T N 4.497 118.948 114.554 -0.172 0.000 2.824 178 T HA 0.624 4.972 4.350 -0.004 0.000 0.282 178 T C -0.732 173.929 174.700 -0.065 0.000 0.993 178 T CA -0.650 61.386 62.100 -0.108 0.000 0.967 178 T CB 2.004 70.829 68.868 -0.072 0.000 0.960 178 T HN 0.141 nan 8.240 nan 0.000 0.441 179 L N 2.358 123.560 121.223 -0.035 0.000 2.350 179 L HA 0.647 4.984 4.340 -0.004 0.000 0.260 179 L C 0.878 177.766 176.870 0.031 0.000 1.015 179 L CA -0.783 54.079 54.840 0.036 0.000 0.821 179 L CB 2.151 44.299 42.059 0.148 0.000 1.370 179 L HN 0.931 nan 8.230 nan 0.000 0.416 180 S N 0.637 116.371 115.700 0.056 0.000 2.608 180 S HA 0.150 4.617 4.470 -0.004 0.000 0.261 180 S C 1.096 175.750 174.600 0.090 0.000 1.314 180 S CA -0.063 58.165 58.200 0.047 0.000 0.992 180 S CB 0.994 64.222 63.200 0.046 0.000 0.935 180 S HN 0.672 nan 8.310 nan 0.000 0.564 181 K N 0.567 121.009 120.400 0.071 0.000 2.103 181 K HA -0.099 4.218 4.320 -0.004 0.000 0.207 181 K C 2.159 178.852 176.600 0.155 0.000 1.048 181 K CA 1.407 57.765 56.287 0.118 0.000 0.930 181 K CB -0.895 31.648 32.500 0.072 0.000 0.716 181 K HN 0.723 nan 8.250 nan 0.000 0.444 182 A N 1.645 124.527 122.820 0.104 0.000 1.841 182 A HA -0.175 4.142 4.320 -0.004 0.000 0.214 182 A C 1.585 179.234 177.584 0.108 0.000 1.195 182 A CA 2.005 54.093 52.037 0.086 0.000 0.611 182 A CB -0.756 18.278 19.000 0.056 0.000 0.835 182 A HN 0.567 nan 8.150 nan 0.000 0.443 183 D N -1.624 118.857 120.400 0.135 0.000 2.219 183 D HA -0.157 4.480 4.640 -0.004 0.000 0.205 183 D C 1.575 178.051 176.300 0.293 0.000 0.970 183 D CA 1.153 55.261 54.000 0.180 0.000 0.851 183 D CB -0.562 40.350 40.800 0.188 0.000 0.943 183 D HN 0.549 nan 8.370 nan 0.000 0.488 184 Y N 1.935 122.348 120.300 0.188 0.000 2.030 184 Y HA -0.213 4.335 4.550 -0.004 0.000 0.274 184 Y C 1.346 177.396 175.900 0.249 0.000 1.153 184 Y CA 1.673 59.921 58.100 0.247 0.000 1.115 184 Y CB -0.243 38.286 38.460 0.115 0.000 0.969 184 Y HN -0.036 nan 8.280 nan 0.000 0.488 185 E N 0.435 120.667 120.200 0.053 0.000 2.335 185 E HA -0.046 4.301 4.350 -0.004 0.000 0.191 185 E C 0.569 177.124 176.600 -0.076 0.000 1.150 185 E CA 0.239 56.599 56.400 -0.066 0.000 1.001 185 E CB -0.166 29.561 29.700 0.046 0.000 1.127 185 E HN 0.391 nan 8.360 nan 0.000 0.462 186 K N 0.355 120.686 120.400 -0.115 0.000 2.646 186 K HA 0.161 4.478 4.320 -0.004 0.000 0.206 186 K C -0.838 175.318 176.600 -0.740 0.000 1.069 186 K CA 0.017 56.128 56.287 -0.294 0.000 1.067 186 K CB 0.457 32.816 32.500 -0.236 0.000 0.807 186 K HN 0.108 nan 8.250 nan 0.000 0.482 187 H N -2.331 116.671 119.070 -0.112 0.000 2.948 187 H HA 0.282 4.835 4.556 -0.004 0.000 0.315 187 H C -0.135 175.060 175.328 -0.221 0.000 1.360 187 H CA -0.850 55.079 56.048 -0.199 0.000 1.125 187 H CB 1.939 31.526 29.762 -0.291 0.000 1.844 187 H HN -0.176 nan 8.280 nan 0.000 0.529 188 K N -0.011 120.297 120.400 -0.154 0.000 2.890 188 K HA 0.177 4.494 4.320 -0.004 0.000 0.202 188 K C -0.531 175.970 176.600 -0.164 0.000 1.592 188 K CA 0.556 56.773 56.287 -0.115 0.000 1.197 188 K CB 1.085 33.541 32.500 -0.072 0.000 1.913 188 K HN 0.267 nan 8.250 nan 0.000 0.550 189 V N 1.066 120.851 119.914 -0.216 0.000 2.649 189 V HA 0.355 4.472 4.120 -0.004 0.000 0.292 189 V C -0.868 174.972 176.094 -0.422 0.000 1.055 189 V CA -0.374 61.792 62.300 -0.222 0.000 1.023 189 V CB 0.355 32.095 31.823 -0.139 0.000 0.992 189 V HN 0.130 nan 8.190 nan 0.000 0.480 190 Y N 2.071 122.147 120.300 -0.372 0.000 2.329 190 Y HA 0.746 5.294 4.550 -0.004 0.000 0.328 190 Y C 0.252 176.114 175.900 -0.063 0.000 0.992 190 Y CA -0.231 57.699 58.100 -0.284 0.000 1.151 190 Y CB 2.049 40.114 38.460 -0.659 0.000 1.150 190 Y HN 1.045 nan 8.280 nan 0.000 0.450 191 A N 2.062 125.008 122.820 0.210 0.000 2.386 191 A HA 0.690 5.007 4.320 -0.004 0.000 0.311 191 A C -1.402 176.216 177.584 0.057 0.000 1.068 191 A CA -0.704 51.411 52.037 0.130 0.000 0.743 191 A CB 1.081 20.098 19.000 0.027 0.000 1.258 191 A HN 0.827 nan 8.150 nan 0.000 0.429 192 c N 1.966 120.471 118.600 -0.159 0.000 2.301 192 c HA 0.701 5.269 4.570 -0.004 0.000 0.323 192 c C -0.207 173.689 174.090 -0.322 0.000 1.265 192 c CA -0.324 55.675 56.329 -0.550 0.000 1.503 192 c CB -0.290 41.840 42.510 -0.633 0.000 2.195 192 c HN 0.906 nan 8.230 nan 0.000 0.477 193 E N 4.770 124.787 120.200 -0.304 0.000 2.114 193 E HA 0.542 4.890 4.350 -0.004 0.000 0.266 193 E C -1.105 175.374 176.600 -0.203 0.000 0.896 193 E CA -0.341 55.942 56.400 -0.195 0.000 0.750 193 E CB 1.311 30.934 29.700 -0.128 0.000 1.121 193 E HN 0.664 nan 8.360 nan 0.000 0.413 194 V N 3.868 123.670 119.914 -0.187 0.000 2.439 194 V HA 0.350 4.467 4.120 -0.004 0.000 0.282 194 V C 0.156 176.173 176.094 -0.128 0.000 1.039 194 V CA -0.352 61.839 62.300 -0.182 0.000 0.913 194 V CB 1.725 33.419 31.823 -0.214 0.000 0.983 194 V HN 0.701 nan 8.190 nan 0.000 0.460 195 T N 3.720 118.208 114.554 -0.109 0.000 2.848 195 T HA 0.626 4.973 4.350 -0.004 0.000 0.285 195 T C -1.304 173.379 174.700 -0.027 0.000 0.995 195 T CA -0.394 61.666 62.100 -0.067 0.000 0.970 195 T CB 0.920 69.751 68.868 -0.063 0.000 0.976 195 T HN 0.914 nan 8.240 nan 0.000 0.441 196 H N 1.094 120.085 119.070 -0.132 0.000 3.085 196 H HA 0.263 4.816 4.556 -0.004 0.000 0.356 196 H C 0.783 176.068 175.328 -0.071 0.000 1.178 196 H CA -0.657 55.312 56.048 -0.131 0.000 1.214 196 H CB 1.487 31.125 29.762 -0.206 0.000 1.881 196 H HN 0.566 nan 8.280 nan 0.000 0.538 197 Q N 2.189 121.622 119.800 -0.612 0.000 2.439 197 Q HA 0.034 4.371 4.340 -0.004 0.000 0.211 197 Q C 0.850 176.716 176.000 -0.222 0.000 0.978 197 Q CA 1.271 56.875 55.803 -0.331 0.000 0.897 197 Q CB 0.187 28.765 28.738 -0.267 0.000 0.956 197 Q HN 0.621 nan 8.270 nan 0.000 0.483 198 G N 0.985 109.661 108.800 -0.207 0.000 3.448 198 G HA2 0.350 4.307 3.960 -0.004 0.000 0.261 198 G HA3 0.350 4.307 3.960 -0.004 0.000 0.261 198 G C -0.336 174.599 174.900 0.058 0.000 1.173 198 G CA -0.383 44.729 45.100 0.020 0.000 0.835 198 G HN 0.155 nan 8.290 nan 0.000 0.534 199 L N 1.102 122.334 121.223 0.015 0.000 2.376 199 L HA 0.249 4.587 4.340 -0.004 0.000 0.275 199 L C 1.215 178.075 176.870 -0.017 0.000 0.987 199 L CA -0.646 54.198 54.840 0.007 0.000 0.828 199 L CB 2.291 44.352 42.059 0.003 0.000 1.249 199 L HN 0.166 nan 8.230 nan 0.000 0.409 200 S N -0.132 115.559 115.700 -0.016 0.000 2.603 200 S HA 0.180 4.647 4.470 -0.004 0.000 0.220 200 S C 0.550 175.135 174.600 -0.024 0.000 0.967 200 S CA -0.242 57.945 58.200 -0.021 0.000 0.920 200 S CB 0.157 63.348 63.200 -0.016 0.000 0.773 200 S HN 0.477 nan 8.310 nan 0.000 0.529 201 S N 1.752 117.435 115.700 -0.028 0.000 2.661 201 S HA 0.699 5.167 4.470 -0.004 0.000 0.285 201 S C -3.005 171.571 174.600 -0.040 0.000 1.138 201 S CA -1.265 56.916 58.200 -0.032 0.000 0.855 201 S CB 1.589 64.771 63.200 -0.029 0.000 1.136 201 S HN 0.160 nan 8.310 nan 0.000 0.484 202 P HA 0.376 nan 4.420 nan 0.000 0.280 202 P C -1.203 176.058 177.300 -0.066 0.000 1.244 202 P CA -0.469 62.595 63.100 -0.060 0.000 0.784 202 P CB 0.508 32.171 31.700 -0.062 0.000 0.913 203 V N 3.230 123.094 119.914 -0.083 0.000 2.649 203 V HA 0.271 4.388 4.120 -0.004 0.000 0.292 203 V C 0.508 176.542 176.094 -0.100 0.000 1.055 203 V CA 0.332 62.578 62.300 -0.090 0.000 1.023 203 V CB 1.188 32.944 31.823 -0.112 0.000 0.992 203 V HN 0.562 nan 8.190 nan 0.000 0.480 204 T N 5.305 119.810 114.554 -0.082 0.000 2.812 204 T HA 0.404 4.751 4.350 -0.004 0.000 0.282 204 T C -0.411 174.251 174.700 -0.063 0.000 0.990 204 T CA -0.728 61.325 62.100 -0.078 0.000 0.960 204 T CB 1.024 69.860 68.868 -0.053 0.000 0.948 204 T HN 0.418 nan 8.240 nan 0.000 0.438 205 K N 2.514 122.877 120.400 -0.062 0.000 2.182 205 K HA 0.726 5.044 4.320 -0.004 0.000 0.262 205 K C -0.117 176.518 176.600 0.058 0.000 0.957 205 K CA -0.495 55.782 56.287 -0.016 0.000 0.842 205 K CB 1.899 34.376 32.500 -0.038 0.000 1.099 205 K HN 0.831 nan 8.250 nan 0.000 0.438 206 S N 1.440 117.207 115.700 0.111 0.000 2.720 206 S HA 0.853 5.321 4.470 -0.004 0.000 0.287 206 S C -0.893 173.876 174.600 0.282 0.000 1.168 206 S CA -0.853 57.444 58.200 0.162 0.000 0.832 206 S CB 1.450 64.689 63.200 0.064 0.000 1.166 206 S HN 0.524 nan 8.310 nan 0.000 0.493 207 F N -1.353 118.680 119.950 0.140 0.000 2.741 207 F HA 0.690 5.214 4.527 -0.004 0.000 0.311 207 F C -1.932 173.969 175.800 0.169 0.000 1.149 207 F CA -0.965 57.115 58.000 0.133 0.000 0.930 207 F CB 0.828 39.909 39.000 0.135 0.000 1.312 207 F HN 0.597 nan 8.300 nan 0.000 0.450 208 N N 1.514 120.380 118.700 0.277 0.000 2.314 208 N HA 0.381 5.119 4.740 -0.004 0.000 0.304 208 N C -1.150 174.513 175.510 0.256 0.000 1.073 208 N CA -0.877 52.257 53.050 0.140 0.000 0.822 208 N CB 2.567 41.114 38.487 0.100 0.000 1.280 208 N HN 0.578 nan 8.380 nan 0.000 0.489 209 R N 0.459 121.056 120.500 0.162 0.000 2.538 209 R HA 0.136 4.473 4.340 -0.004 0.000 0.282 209 R C 1.214 177.598 176.300 0.140 0.000 1.009 209 R CA 1.326 57.525 56.100 0.166 0.000 1.063 209 R CB 0.120 30.431 30.300 0.019 0.000 0.945 209 R HN 0.938 nan 8.270 nan 0.000 0.414 210 G N 2.925 111.827 108.800 0.170 0.000 4.890 210 G HA2 -0.370 3.587 3.960 -0.004 0.000 0.221 210 G HA3 -0.370 3.587 3.960 -0.004 0.000 0.221 210 G C -0.220 174.746 174.900 0.110 0.000 1.472 210 G CA 0.217 45.389 45.100 0.120 0.000 0.962 210 G HN 0.749 nan 8.290 nan 0.000 0.671 211 E N 1.700 121.960 120.200 0.100 0.000 1.896 211 E HA 0.420 4.767 4.350 -0.004 0.000 0.276 211 E C 0.698 177.366 176.600 0.113 0.000 1.171 211 E CA -0.058 56.395 56.400 0.088 0.000 1.118 211 E CB -0.169 29.575 29.700 0.073 0.000 1.077 211 E HN 0.708 nan 8.360 nan 0.000 0.452 212 C N 0.000 119.363 119.300 0.105 0.000 2.653 212 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 212 C CA 0.000 59.076 59.018 0.096 0.000 1.963 212 C CB 0.000 27.769 27.740 0.048 0.000 2.134 212 C HN 0.000 nan 8.230 nan 0.000 0.568