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 1v2x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRERTEARRR RIEEVLRRRQ PDLTVLLENV HKPHNLSAIL RTCDAVGVLE DATA SEQUENCE AHAVNPTGGV PTFNETSGGS HKWVYLRVHP DLHEAFRFLK ERGFTVYATA DATA SEQUENCE LREDARDFRE VDYTKPTAVL FGAEKWGVSE EALALADGAI KIPMLGMVQS DATA SEQUENCE LNVSVAAAVI LFEAQRQRLK AGLYDRPRLD PELYQKVLAD W 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 R N 1.346 121.853 120.500 0.012 0.000 2.240 2 R HA 0.130 4.446 4.340 -0.040 0.000 0.203 2 R C 1.227 177.535 176.300 0.013 0.000 1.011 2 R CA 1.169 57.276 56.100 0.013 0.000 1.007 2 R CB -0.621 29.686 30.300 0.010 0.000 0.911 2 R HN 0.514 nan 8.270 nan 0.000 0.468 3 E N 0.542 120.749 120.200 0.012 0.000 2.107 3 E HA -0.126 4.200 4.350 -0.040 0.000 0.191 3 E C 1.903 178.513 176.600 0.015 0.000 0.982 3 E CA 0.962 57.369 56.400 0.011 0.000 0.809 3 E CB -0.158 29.548 29.700 0.009 0.000 0.756 3 E HN 0.057 nan 8.360 nan 0.000 0.459 4 R N 0.030 120.541 120.500 0.018 0.000 2.090 4 R HA 0.027 4.343 4.340 -0.040 0.000 0.228 4 R C 2.019 178.336 176.300 0.028 0.000 1.110 4 R CA 1.950 58.064 56.100 0.023 0.000 0.973 4 R CB -0.734 29.579 30.300 0.021 0.000 0.869 4 R HN 0.185 nan 8.270 nan 0.000 0.440 5 T N -1.003 113.566 114.554 0.025 0.000 3.111 5 T HA 0.106 4.431 4.350 -0.040 0.000 0.236 5 T C 1.380 176.097 174.700 0.027 0.000 0.984 5 T CA 0.476 62.594 62.100 0.029 0.000 1.195 5 T CB -0.224 68.660 68.868 0.027 0.000 0.929 5 T HN 0.371 nan 8.240 nan 0.000 0.431 6 E N 0.203 120.416 120.200 0.021 0.000 2.209 6 E HA -0.076 4.250 4.350 -0.040 0.000 0.196 6 E C 1.578 178.188 176.600 0.017 0.000 0.993 6 E CA 1.146 57.557 56.400 0.018 0.000 0.819 6 E CB -0.039 29.669 29.700 0.014 0.000 0.745 6 E HN 0.531 nan 8.360 nan 0.000 0.477 7 A N 0.481 123.311 122.820 0.016 0.000 2.453 7 A HA 0.134 4.430 4.320 -0.040 0.000 0.225 7 A C 1.955 179.548 177.584 0.015 0.000 2.127 7 A CA 0.490 52.533 52.037 0.011 0.000 0.864 7 A CB -0.581 18.423 19.000 0.007 0.000 1.440 7 A HN 0.104 nan 8.150 nan 0.000 0.566 8 R N -0.575 119.937 120.500 0.020 0.000 2.136 8 R HA -0.269 4.047 4.340 -0.040 0.000 0.242 8 R C 2.394 178.723 176.300 0.048 0.000 1.131 8 R CA 2.460 58.578 56.100 0.031 0.000 0.937 8 R CB -0.334 29.992 30.300 0.043 0.000 0.863 8 R HN 0.402 nan 8.270 nan 0.000 0.435 9 R N 1.134 121.665 120.500 0.052 0.000 2.094 9 R HA -0.191 4.124 4.340 -0.040 0.000 0.239 9 R C 2.348 178.687 176.300 0.065 0.000 1.137 9 R CA 2.462 58.600 56.100 0.063 0.000 0.943 9 R CB -0.812 29.520 30.300 0.053 0.000 0.850 9 R HN 0.410 nan 8.270 nan 0.000 0.433 10 R N 0.447 120.977 120.500 0.050 0.000 2.075 10 R HA -0.152 4.164 4.340 -0.040 0.000 0.232 10 R C 2.340 178.667 176.300 0.047 0.000 1.126 10 R CA 1.892 58.021 56.100 0.049 0.000 0.963 10 R CB -0.485 29.835 30.300 0.034 0.000 0.858 10 R HN 0.425 nan 8.270 nan 0.000 0.435 11 R N 0.495 121.011 120.500 0.027 0.000 2.092 11 R HA -0.038 4.277 4.340 -0.040 0.000 0.231 11 R C 2.172 178.486 176.300 0.023 0.000 1.119 11 R CA 1.735 57.838 56.100 0.006 0.000 0.970 11 R CB -0.624 29.656 30.300 -0.033 0.000 0.864 11 R HN 0.318 nan 8.270 nan 0.000 0.440 12 I N 1.175 121.779 120.570 0.055 0.000 2.286 12 I HA -0.193 3.953 4.170 -0.040 0.000 0.248 12 I C 2.208 178.448 176.117 0.204 0.000 1.115 12 I CA 1.512 62.901 61.300 0.149 0.000 1.392 12 I CB -0.240 37.892 38.000 0.219 0.000 1.065 12 I HN 0.354 nan 8.210 nan 0.000 0.418 13 E N 0.276 120.558 120.200 0.136 0.000 2.107 13 E HA -0.213 4.113 4.350 -0.040 0.000 0.191 13 E C 2.043 178.744 176.600 0.170 0.000 0.982 13 E CA 0.632 57.121 56.400 0.147 0.000 0.809 13 E CB -0.034 29.771 29.700 0.175 0.000 0.756 13 E HN 0.424 nan 8.360 nan 0.000 0.459 14 E N 0.609 120.883 120.200 0.123 0.000 2.070 14 E HA -0.188 4.138 4.350 -0.040 0.000 0.197 14 E C 2.138 178.809 176.600 0.118 0.000 1.004 14 E CA 1.198 57.659 56.400 0.101 0.000 0.805 14 E CB 0.179 29.913 29.700 0.055 0.000 0.744 14 E HN 0.072 nan 8.360 nan 0.000 0.451 15 V N 1.499 121.491 119.914 0.130 0.000 2.453 15 V HA -0.217 3.879 4.120 -0.040 0.000 0.247 15 V C 2.455 178.708 176.094 0.265 0.000 1.048 15 V CA 1.035 63.435 62.300 0.166 0.000 1.049 15 V CB -0.354 31.541 31.823 0.121 0.000 0.672 15 V HN 0.346 nan 8.190 nan 0.000 0.457 16 L N -0.174 121.198 121.223 0.248 0.000 2.131 16 L HA -0.154 4.162 4.340 -0.040 0.000 0.210 16 L C 2.692 179.672 176.870 0.184 0.000 1.092 16 L CA 1.507 56.366 54.840 0.033 0.000 0.759 16 L CB -0.255 41.620 42.059 -0.308 0.000 0.903 16 L HN 0.283 nan 8.230 nan 0.000 0.435 17 R N -0.713 119.939 120.500 0.254 0.000 2.280 17 R HA -0.083 4.233 4.340 -0.040 0.000 0.207 17 R C 1.646 178.059 176.300 0.187 0.000 1.043 17 R CA 0.584 56.825 56.100 0.235 0.000 1.006 17 R CB 0.019 30.423 30.300 0.173 0.000 0.885 17 R HN 0.333 nan 8.270 nan 0.000 0.467 18 R N -0.242 120.382 120.500 0.206 0.000 2.362 18 R HA 0.147 4.463 4.340 -0.040 0.000 0.227 18 R C -0.027 176.451 176.300 0.296 0.000 0.905 18 R CA -0.312 55.951 56.100 0.271 0.000 1.067 18 R CB 0.483 30.922 30.300 0.232 0.000 1.078 18 R HN -0.111 nan 8.270 nan 0.000 0.516 19 R N 1.862 122.500 120.500 0.230 0.000 2.537 19 R HA 0.059 4.375 4.340 -0.040 0.000 0.280 19 R C -0.116 176.287 176.300 0.171 0.000 1.058 19 R CA 0.384 56.615 56.100 0.219 0.000 1.057 19 R CB 0.557 30.968 30.300 0.186 0.000 0.973 19 R HN 0.054 nan 8.270 nan 0.000 0.438 20 Q N 4.676 124.578 119.800 0.169 0.000 2.372 20 Q HA 0.222 4.538 4.340 -0.040 0.000 0.259 20 Q C -1.614 174.475 176.000 0.150 0.000 0.993 20 Q CA -1.794 54.073 55.803 0.107 0.000 0.854 20 Q CB 1.856 30.637 28.738 0.071 0.000 1.231 20 Q HN 0.365 nan 8.270 nan 0.000 0.462 21 P HA -0.068 nan 4.420 nan 0.000 0.236 21 P C -0.069 177.362 177.300 0.217 0.000 1.177 21 P CA 0.725 63.927 63.100 0.169 0.000 0.773 21 P CB 0.523 32.288 31.700 0.109 0.000 0.878 22 D N -0.514 119.957 120.400 0.119 0.000 2.670 22 D HA 0.248 4.864 4.640 -0.040 0.000 0.255 22 D C -0.202 176.230 176.300 0.220 0.000 1.286 22 D CA -0.707 53.298 54.000 0.008 0.000 0.830 22 D CB -0.392 40.283 40.800 -0.209 0.000 1.065 22 D HN 0.083 nan 8.370 nan 0.000 0.486 23 L N -0.168 121.273 121.223 0.362 0.000 2.439 23 L HA 0.703 5.019 4.340 -0.040 0.000 0.270 23 L C -1.105 175.976 176.870 0.351 0.000 0.972 23 L CA 0.139 55.186 54.840 0.344 0.000 0.836 23 L CB 2.209 44.395 42.059 0.211 0.000 1.255 23 L HN 0.027 nan 8.230 nan 0.000 0.404 24 T N 3.101 117.849 114.554 0.324 0.000 2.711 24 T HA 0.784 5.110 4.350 -0.040 0.000 0.302 24 T C -1.717 173.100 174.700 0.195 0.000 1.373 24 T CA 0.177 62.411 62.100 0.224 0.000 1.000 24 T CB 1.272 70.237 68.868 0.162 0.000 1.483 24 T HN 1.012 nan 8.240 nan 0.000 0.499 25 V N 0.759 120.792 119.914 0.199 0.000 2.962 25 V HA 0.948 5.044 4.120 -0.040 0.000 0.313 25 V C -1.483 174.720 176.094 0.181 0.000 1.099 25 V CA -1.040 61.407 62.300 0.245 0.000 0.971 25 V CB 1.660 33.672 31.823 0.316 0.000 1.028 25 V HN 0.794 nan 8.190 nan 0.000 0.430 26 L N 4.469 125.777 121.223 0.142 0.000 2.319 26 L HA 0.650 4.966 4.340 -0.040 0.000 0.281 26 L C -0.826 176.135 176.870 0.152 0.000 1.005 26 L CA -0.452 54.426 54.840 0.064 0.000 0.828 26 L CB 1.144 43.114 42.059 -0.149 0.000 1.227 26 L HN 0.757 nan 8.230 nan 0.000 0.415 27 L N 4.835 126.142 121.223 0.141 0.000 2.265 27 L HA 0.490 4.806 4.340 -0.040 0.000 0.289 27 L C 0.111 177.033 176.870 0.087 0.000 1.033 27 L CA -0.322 54.599 54.840 0.135 0.000 0.814 27 L CB 1.290 43.396 42.059 0.078 0.000 1.203 27 L HN 0.633 nan 8.230 nan 0.000 0.423 28 E N 4.174 124.430 120.200 0.093 0.000 2.081 28 E HA 0.130 4.456 4.350 -0.040 0.000 0.276 28 E C -0.259 176.369 176.600 0.047 0.000 0.950 28 E CA -0.455 55.991 56.400 0.077 0.000 0.776 28 E CB 0.499 30.261 29.700 0.103 0.000 1.094 28 E HN 0.629 nan 8.360 nan 0.000 0.402 29 N N 2.194 120.908 118.700 0.022 0.000 2.740 29 N HA -0.175 4.541 4.740 -0.040 0.000 0.248 29 N C -1.258 174.201 175.510 -0.085 0.000 1.062 29 N CA 0.570 53.609 53.050 -0.019 0.000 0.704 29 N CB -0.569 37.954 38.487 0.059 0.000 0.968 29 N HN 0.196 nan 8.380 nan 0.000 0.547 30 V N 1.013 120.877 119.914 -0.083 0.000 2.427 30 V HA 0.037 4.133 4.120 -0.040 0.000 0.268 30 V C 1.428 177.443 176.094 -0.131 0.000 1.046 30 V CA -0.220 62.020 62.300 -0.100 0.000 0.970 30 V CB 1.244 33.022 31.823 -0.076 0.000 1.001 30 V HN 0.403 nan 8.190 nan 0.000 0.476 31 H N 4.366 123.326 119.070 -0.183 0.000 2.415 31 H HA 0.169 4.699 4.556 -0.042 0.000 0.297 31 H C 0.786 175.999 175.328 -0.190 0.000 1.048 31 H CA 0.693 56.637 56.048 -0.172 0.000 1.365 31 H CB 0.622 30.276 29.762 -0.181 0.000 1.421 31 H HN 0.483 nan 8.280 nan 0.000 0.533 32 K N 1.626 121.973 120.400 -0.089 0.000 2.276 32 K HA 0.118 4.414 4.320 -0.040 0.000 0.285 32 K C -1.977 174.479 176.600 -0.241 0.000 1.062 32 K CA -1.683 54.472 56.287 -0.221 0.000 0.918 32 K CB 1.448 33.640 32.500 -0.512 0.000 1.055 32 K HN 0.045 nan 8.250 nan 0.000 0.477 33 P HA -0.240 nan 4.420 nan 0.000 0.216 33 P C 1.059 178.333 177.300 -0.042 0.000 1.150 33 P CA 1.329 64.357 63.100 -0.120 0.000 0.843 33 P CB -0.054 31.597 31.700 -0.080 0.000 0.787 34 H N -1.254 117.806 119.070 -0.017 0.000 2.456 34 H HA -0.002 4.525 4.556 -0.049 0.000 0.296 34 H C 1.293 176.616 175.328 -0.009 0.000 1.079 34 H CA 1.326 57.370 56.048 -0.005 0.000 1.322 34 H CB -1.042 28.713 29.762 -0.011 0.000 1.388 34 H HN 0.215 nan 8.280 nan 0.000 0.538 35 N N 0.522 119.109 118.700 -0.188 0.000 2.207 35 N HA -0.060 4.656 4.740 -0.040 0.000 0.182 35 N C 2.112 177.594 175.510 -0.046 0.000 1.020 35 N CA 0.768 53.766 53.050 -0.086 0.000 0.858 35 N CB 0.106 38.477 38.487 -0.193 0.000 0.991 35 N HN 0.107 nan 8.380 nan 0.000 0.427 36 L N 1.010 122.196 121.223 -0.062 0.000 2.017 36 L HA -0.081 4.234 4.340 -0.040 0.000 0.208 36 L C 1.976 178.911 176.870 0.108 0.000 1.073 36 L CA 1.716 56.552 54.840 -0.007 0.000 0.745 36 L CB -0.667 41.346 42.059 -0.077 0.000 0.894 36 L HN 0.002 nan 8.230 nan 0.000 0.432 37 S N -0.104 115.688 115.700 0.153 0.000 2.356 37 S HA -0.126 4.320 4.470 -0.040 0.000 0.223 37 S C 2.083 176.746 174.600 0.105 0.000 1.032 37 S CA 1.132 59.449 58.200 0.194 0.000 1.005 37 S CB -0.676 62.632 63.200 0.179 0.000 0.867 37 S HN 0.677 nan 8.310 nan 0.000 0.449 38 A N 1.175 124.044 122.820 0.082 0.000 1.933 38 A HA -0.008 4.288 4.320 -0.040 0.000 0.218 38 A C 2.050 179.651 177.584 0.029 0.000 1.175 38 A CA 1.071 53.141 52.037 0.055 0.000 0.628 38 A CB -0.649 18.385 19.000 0.057 0.000 0.814 38 A HN 0.492 nan 8.150 nan 0.000 0.444 39 I N -0.466 120.107 120.570 0.004 0.000 2.252 39 I HA -0.213 3.933 4.170 -0.040 0.000 0.245 39 I C 2.284 178.402 176.117 0.003 0.000 1.102 39 I CA 0.888 62.164 61.300 -0.040 0.000 1.385 39 I CB -0.259 37.678 38.000 -0.105 0.000 1.064 39 I HN 0.276 nan 8.210 nan 0.000 0.414 40 L N 0.251 121.499 121.223 0.041 0.000 2.083 40 L HA -0.203 4.113 4.340 -0.040 0.000 0.209 40 L C 2.751 179.645 176.870 0.039 0.000 1.083 40 L CA 1.217 56.087 54.840 0.049 0.000 0.752 40 L CB -0.539 41.558 42.059 0.065 0.000 0.899 40 L HN 0.236 nan 8.230 nan 0.000 0.433 41 R N -0.336 120.189 120.500 0.042 0.000 2.081 41 R HA -0.150 4.166 4.340 -0.040 0.000 0.235 41 R C 2.230 178.561 176.300 0.052 0.000 1.131 41 R CA 1.945 58.071 56.100 0.042 0.000 0.960 41 R CB -0.184 30.143 30.300 0.045 0.000 0.856 41 R HN 0.213 nan 8.270 nan 0.000 0.436 42 T N -0.088 114.504 114.554 0.064 0.000 2.746 42 T HA -0.168 4.158 4.350 -0.040 0.000 0.267 42 T C 1.964 176.670 174.700 0.010 0.000 1.039 42 T CA 1.403 63.562 62.100 0.098 0.000 1.142 42 T CB -0.354 68.576 68.868 0.103 0.000 0.866 42 T HN 0.390 nan 8.240 nan 0.000 0.444 43 C N 1.319 120.626 119.300 0.013 0.000 2.413 43 C HA -0.126 4.310 4.460 -0.040 0.000 0.276 43 C C 2.640 177.646 174.990 0.027 0.000 1.236 43 C CA 0.913 59.944 59.018 0.021 0.000 1.735 43 C CB -1.104 26.669 27.740 0.055 0.000 2.031 43 C HN 0.706 nan 8.230 nan 0.000 0.474 44 D N 0.701 121.120 120.400 0.031 0.000 2.104 44 D HA -0.130 4.486 4.640 -0.040 0.000 0.194 44 D C 2.109 178.398 176.300 -0.019 0.000 0.994 44 D CA 1.752 55.763 54.000 0.019 0.000 0.830 44 D CB -0.168 40.625 40.800 -0.012 0.000 0.959 44 D HN 0.403 nan 8.370 nan 0.000 0.452 45 A N -0.070 122.735 122.820 -0.025 0.000 2.024 45 A HA -0.095 4.201 4.320 -0.040 0.000 0.220 45 A C 2.239 179.728 177.584 -0.159 0.000 1.164 45 A CA 1.891 53.907 52.037 -0.036 0.000 0.643 45 A CB -0.682 18.396 19.000 0.131 0.000 0.806 45 A HN 0.456 nan 8.150 nan 0.000 0.451 46 V N -4.565 115.221 119.914 -0.213 0.000 3.621 46 V HA 0.567 4.663 4.120 -0.040 0.000 0.285 46 V C 1.189 177.322 176.094 0.065 0.000 1.346 46 V CA 0.654 62.823 62.300 -0.218 0.000 1.104 46 V CB -0.674 30.942 31.823 -0.346 0.000 0.913 46 V HN 1.479 nan 8.190 nan 0.000 0.432 47 G N 0.231 109.081 108.800 0.083 0.000 2.132 47 G HA2 -0.206 3.730 3.960 -0.040 0.000 0.234 47 G HA3 -0.206 3.730 3.960 -0.040 0.000 0.234 47 G C 0.047 175.077 174.900 0.216 0.000 0.989 47 G CA 0.007 45.233 45.100 0.210 0.000 0.676 47 G HN 0.786 nan 8.290 nan 0.000 0.522 48 V N 1.013 121.028 119.914 0.168 0.000 2.529 48 V HA 0.228 4.324 4.120 -0.040 0.000 0.292 48 V C 1.802 178.034 176.094 0.230 0.000 1.028 48 V CA 0.632 63.045 62.300 0.187 0.000 1.074 48 V CB 1.325 33.239 31.823 0.152 0.000 0.958 48 V HN 0.416 nan 8.190 nan 0.000 0.481 49 L N 4.343 125.722 121.223 0.259 0.000 2.049 49 L HA 0.225 4.541 4.340 -0.040 0.000 0.203 49 L C 0.996 178.082 176.870 0.360 0.000 1.074 49 L CA 1.547 56.578 54.840 0.318 0.000 0.749 49 L CB 0.028 42.247 42.059 0.266 0.000 0.907 49 L HN 0.824 nan 8.230 nan 0.000 0.439 50 E N -0.738 119.626 120.200 0.274 0.000 2.292 50 E HA 0.602 4.928 4.350 -0.040 0.000 0.272 50 E C -1.495 175.140 176.600 0.059 0.000 0.881 50 E CA -0.513 56.001 56.400 0.190 0.000 0.754 50 E CB 1.770 31.552 29.700 0.138 0.000 1.201 50 E HN 0.270 nan 8.360 nan 0.000 0.425 51 A N 3.163 125.956 122.820 -0.045 0.000 2.299 51 A HA 0.711 5.007 4.320 -0.040 0.000 0.332 51 A C -1.307 176.068 177.584 -0.348 0.000 1.131 51 A CA -0.496 51.514 52.037 -0.045 0.000 0.844 51 A CB 0.774 19.800 19.000 0.042 0.000 1.251 51 A HN 0.757 nan 8.150 nan 0.000 0.486 52 H N -1.145 117.945 119.070 0.033 0.000 2.747 52 H HA 0.788 5.318 4.556 -0.042 0.000 0.371 52 H C -0.145 175.213 175.328 0.050 0.000 1.161 52 H CA 0.377 56.451 56.048 0.042 0.000 1.167 52 H CB 2.034 31.799 29.762 0.005 0.000 1.732 52 H HN 0.999 nan 8.280 nan 0.000 0.544 53 A N 1.343 124.272 122.820 0.183 0.000 2.594 53 A HA 0.656 4.952 4.320 -0.040 0.000 0.295 53 A C -1.601 176.057 177.584 0.123 0.000 1.071 53 A CA -0.612 51.490 52.037 0.110 0.000 0.685 53 A CB 1.361 20.381 19.000 0.032 0.000 1.285 53 A HN 0.431 nan 8.150 nan 0.000 0.405 54 V N 2.259 122.221 119.914 0.079 0.000 2.483 54 V HA 0.452 4.548 4.120 -0.040 0.000 0.297 54 V C 0.605 176.713 176.094 0.024 0.000 1.027 54 V CA -0.049 62.294 62.300 0.072 0.000 0.855 54 V CB 1.201 33.074 31.823 0.083 0.000 0.995 54 V HN 1.126 nan 8.190 nan 0.000 0.424 55 N N 3.178 121.877 118.700 -0.002 0.000 2.727 55 N HA -0.103 4.613 4.740 -0.040 0.000 0.251 55 N C -2.326 173.122 175.510 -0.104 0.000 1.040 55 N CA -0.114 52.909 53.050 -0.045 0.000 0.712 55 N CB 0.158 38.633 38.487 -0.020 0.000 0.912 55 N HN 0.494 nan 8.380 nan 0.000 0.545 56 P HA 0.067 nan 4.420 nan 0.000 0.276 56 P C 0.051 177.213 177.300 -0.231 0.000 1.230 56 P CA 0.952 63.958 63.100 -0.157 0.000 0.776 56 P CB 0.733 32.349 31.700 -0.140 0.000 0.888 57 T N -0.122 114.265 114.554 -0.278 0.000 3.473 57 T HA -0.210 4.115 4.350 -0.040 0.000 0.403 57 T C 1.011 175.526 174.700 -0.308 0.000 0.768 57 T CA 0.879 62.799 62.100 -0.300 0.000 2.009 57 T CB -2.707 66.004 68.868 -0.261 0.000 1.715 57 T HN 1.090 nan 8.240 nan 0.000 0.666 58 G N -0.343 108.187 108.800 -0.450 0.000 2.217 58 G HA2 0.179 4.115 3.960 -0.040 0.000 0.246 58 G HA3 0.179 4.115 3.960 -0.040 0.000 0.246 58 G C 1.415 176.218 174.900 -0.162 0.000 0.990 58 G CA 0.575 45.507 45.100 -0.280 0.000 0.627 58 G HN 2.502 nan 8.290 nan 0.000 0.522 59 G N -2.360 106.344 108.800 -0.159 0.000 3.134 59 G HA2 0.188 4.123 3.960 -0.040 0.000 0.195 59 G HA3 0.188 4.123 3.960 -0.040 0.000 0.195 59 G C 0.101 174.938 174.900 -0.105 0.000 1.054 59 G CA 0.406 45.445 45.100 -0.103 0.000 0.828 59 G HN 1.512 nan 8.290 nan 0.000 0.462 60 V N 2.864 122.703 119.914 -0.126 0.000 2.459 60 V HA 0.551 4.647 4.120 -0.040 0.000 0.295 60 V C -2.208 173.757 176.094 -0.214 0.000 1.029 60 V CA -1.719 60.501 62.300 -0.133 0.000 0.874 60 V CB 1.852 33.612 31.823 -0.104 0.000 0.985 60 V HN 0.117 nan 8.190 nan 0.000 0.438 61 P HA 0.117 nan 4.420 nan 0.000 0.260 61 P C -0.497 176.385 177.300 -0.697 0.000 1.185 61 P CA 0.604 63.417 63.100 -0.477 0.000 0.763 61 P CB 0.180 31.672 31.700 -0.346 0.000 0.776 62 T N 4.477 118.542 114.554 -0.816 0.000 2.881 62 T HA 0.552 4.878 4.350 -0.040 0.000 0.291 62 T C -0.448 173.779 174.700 -0.789 0.000 0.990 62 T CA -0.232 61.470 62.100 -0.663 0.000 0.976 62 T CB 0.363 69.039 68.868 -0.320 0.000 0.970 62 T HN 0.033 nan 8.240 nan 0.000 0.438 63 F N 2.698 122.520 119.950 -0.214 0.000 2.557 63 F HA 0.642 5.141 4.527 -0.046 0.000 0.336 63 F C 1.396 177.105 175.800 -0.150 0.000 1.058 63 F CA -0.767 57.084 58.000 -0.250 0.000 0.988 63 F CB 1.387 40.047 39.000 -0.567 0.000 1.275 63 F HN 0.634 nan 8.300 nan 0.000 0.488 64 N N -0.816 117.949 118.700 0.109 0.000 2.532 64 N HA -0.101 4.615 4.740 -0.040 0.000 0.324 64 N C 0.817 176.372 175.510 0.076 0.000 0.609 64 N CA 0.216 53.309 53.050 0.071 0.000 1.102 64 N CB -0.300 38.214 38.487 0.046 0.000 2.059 64 N HN 0.613 nan 8.380 nan 0.000 1.570 65 E N 1.732 121.985 120.200 0.089 0.000 2.223 65 E HA -0.071 4.255 4.350 -0.040 0.000 0.267 65 E C 0.353 176.993 176.600 0.067 0.000 0.857 65 E CA 1.641 58.086 56.400 0.076 0.000 1.467 65 E CB -0.605 29.162 29.700 0.112 0.000 0.965 65 E HN 0.541 nan 8.360 nan 0.000 0.591 66 T N -1.702 112.894 114.554 0.071 0.000 2.652 66 T HA 0.180 4.506 4.350 -0.040 0.000 0.345 66 T C -0.151 174.593 174.700 0.073 0.000 1.051 66 T CA 0.199 62.333 62.100 0.057 0.000 1.021 66 T CB 0.474 69.374 68.868 0.052 0.000 1.141 66 T HN 0.391 nan 8.240 nan 0.000 0.518 67 S N -0.967 114.770 115.700 0.062 0.000 2.908 67 S HA 0.126 4.572 4.470 -0.040 0.000 0.862 67 S C 0.227 174.853 174.600 0.043 0.000 0.641 67 S CA -0.264 57.979 58.200 0.072 0.000 1.561 67 S CB -1.396 61.895 63.200 0.152 0.000 1.088 67 S HN 1.397 nan 8.310 nan 0.000 0.719 68 G N 1.347 110.166 108.800 0.032 0.000 3.471 68 G HA2 0.465 4.401 3.960 -0.040 0.000 0.254 68 G HA3 0.465 4.401 3.960 -0.040 0.000 0.254 68 G C 1.232 176.153 174.900 0.035 0.000 1.199 68 G CA 0.518 45.634 45.100 0.027 0.000 1.683 68 G HN 2.088 nan 8.290 nan 0.000 0.625 69 G N 0.314 109.089 108.800 -0.042 0.000 2.221 69 G HA2 -0.294 3.642 3.960 -0.040 0.000 0.265 69 G HA3 -0.294 3.642 3.960 -0.040 0.000 0.265 69 G C 1.571 176.256 174.900 -0.358 0.000 1.041 69 G CA 1.055 45.981 45.100 -0.289 0.000 0.807 69 G HN 1.403 nan 8.290 nan 0.000 0.502 70 S N 0.154 115.806 115.700 -0.080 0.000 2.402 70 S HA -0.255 4.191 4.470 -0.040 0.000 0.233 70 S C 2.080 176.559 174.600 -0.202 0.000 1.030 70 S CA 1.867 60.067 58.200 0.000 0.000 1.003 70 S CB -0.635 62.583 63.200 0.029 0.000 0.813 70 S HN 1.111 nan 8.310 nan 0.000 0.477 71 H N 1.146 119.914 119.070 -0.503 0.000 2.545 71 H HA 0.235 4.766 4.556 -0.043 0.000 0.282 71 H C 1.469 176.437 175.328 -0.600 0.000 1.020 71 H CA 0.982 56.622 56.048 -0.681 0.000 1.243 71 H CB -0.491 28.398 29.762 -1.454 0.000 1.377 71 H HN 0.488 nan 8.280 nan 0.000 0.581 72 K N 0.108 119.894 120.400 -1.024 0.000 2.217 72 K HA -0.072 4.224 4.320 -0.040 0.000 0.202 72 K C 0.990 176.848 176.600 -1.236 0.000 1.051 72 K CA 1.468 57.031 56.287 -1.205 0.000 0.952 72 K CB 0.046 31.558 32.500 -1.646 0.000 0.736 72 K HN 0.398 nan 8.250 nan 0.000 0.453 73 W N -0.230 120.755 121.300 -0.524 0.000 2.901 73 W HA 0.173 4.806 4.660 -0.044 0.000 0.281 73 W C 0.085 176.395 176.519 -0.348 0.000 1.167 73 W CA -0.497 56.491 57.345 -0.596 0.000 1.506 73 W CB 0.479 29.488 29.460 -0.751 0.000 0.985 73 W HN -0.350 nan 8.180 nan 0.000 0.590 74 V N 1.629 121.477 119.914 -0.110 0.000 2.370 74 V HA 0.209 4.305 4.120 -0.040 0.000 0.279 74 V C -0.538 175.479 176.094 -0.128 0.000 1.029 74 V CA -1.330 60.953 62.300 -0.029 0.000 0.870 74 V CB -0.267 31.579 31.823 0.039 0.000 0.984 74 V HN -0.081 nan 8.190 nan 0.000 0.451 75 Y N 4.772 125.139 120.300 0.112 0.000 2.497 75 Y HA 0.344 4.871 4.550 -0.040 0.000 0.334 75 Y C 0.121 176.011 175.900 -0.017 0.000 1.199 75 Y CA -0.106 58.021 58.100 0.045 0.000 1.425 75 Y CB 0.677 39.164 38.460 0.045 0.000 1.291 75 Y HN 0.483 nan 8.280 nan 0.000 0.562 76 L N 5.091 126.379 121.223 0.108 0.000 2.342 76 L HA 0.448 4.764 4.340 -0.040 0.000 0.276 76 L C -0.724 176.102 176.870 -0.074 0.000 0.997 76 L CA -0.874 53.972 54.840 0.010 0.000 0.838 76 L CB 1.082 43.196 42.059 0.092 0.000 1.224 76 L HN 0.618 nan 8.230 nan 0.000 0.416 77 R N 4.281 124.637 120.500 -0.241 0.000 2.229 77 R HA 0.673 4.989 4.340 -0.040 0.000 0.328 77 R C -1.414 174.692 176.300 -0.323 0.000 1.009 77 R CA -0.535 55.363 56.100 -0.338 0.000 0.864 77 R CB 1.078 31.067 30.300 -0.519 0.000 1.085 77 R HN 0.545 nan 8.270 nan 0.000 0.453 78 V N 4.671 124.407 119.914 -0.297 0.000 2.427 78 V HA 0.281 4.377 4.120 -0.040 0.000 0.286 78 V C -0.415 175.479 176.094 -0.333 0.000 1.034 78 V CA -0.718 61.464 62.300 -0.196 0.000 0.893 78 V CB 1.333 33.093 31.823 -0.106 0.000 0.982 78 V HN 0.810 nan 8.190 nan 0.000 0.452 79 H N 4.562 123.609 119.070 -0.038 0.000 2.533 79 H HA 0.390 4.921 4.556 -0.041 0.000 0.343 79 H C -1.773 173.559 175.328 0.008 0.000 1.160 79 H CA -1.748 54.289 56.048 -0.020 0.000 1.218 79 H CB 1.272 31.026 29.762 -0.012 0.000 1.566 79 H HN 0.342 nan 8.280 nan 0.000 0.522 80 P HA -0.088 nan 4.420 nan 0.000 0.218 80 P C -0.616 176.747 177.300 0.106 0.000 1.148 80 P CA 1.506 64.661 63.100 0.092 0.000 0.822 80 P CB 0.335 32.087 31.700 0.087 0.000 0.784 81 D N -4.852 115.632 120.400 0.141 0.000 2.692 81 D HA 0.068 4.684 4.640 -0.040 0.000 0.290 81 D C 0.363 176.740 176.300 0.129 0.000 1.281 81 D CA -0.771 53.308 54.000 0.131 0.000 0.804 81 D CB -0.111 40.776 40.800 0.145 0.000 1.331 81 D HN -0.301 nan 8.370 nan 0.000 0.432 82 L N 0.248 121.526 121.223 0.092 0.000 2.042 82 L HA -0.115 4.200 4.340 -0.040 0.000 0.210 82 L C 2.026 178.917 176.870 0.034 0.000 1.076 82 L CA 1.931 56.803 54.840 0.052 0.000 0.749 82 L CB -0.892 41.142 42.059 -0.042 0.000 0.893 82 L HN 0.512 nan 8.230 nan 0.000 0.432 83 H N -0.786 118.358 119.070 0.124 0.000 2.387 83 H HA -0.076 4.457 4.556 -0.038 0.000 0.299 83 H C 2.020 177.431 175.328 0.139 0.000 1.090 83 H CA 1.423 57.535 56.048 0.108 0.000 1.332 83 H CB 0.180 29.970 29.762 0.046 0.000 1.386 83 H HN 0.399 nan 8.280 nan 0.000 0.516 84 E N 0.777 121.104 120.200 0.213 0.000 2.106 84 E HA -0.050 4.276 4.350 -0.040 0.000 0.192 84 E C 2.448 179.098 176.600 0.083 0.000 0.984 84 E CA 0.751 57.264 56.400 0.189 0.000 0.806 84 E CB -0.255 29.576 29.700 0.217 0.000 0.750 84 E HN 0.394 nan 8.360 nan 0.000 0.458 85 A N 0.519 123.263 122.820 -0.126 0.000 1.902 85 A HA -0.145 4.151 4.320 -0.040 0.000 0.217 85 A C 2.075 179.448 177.584 -0.351 0.000 1.181 85 A CA 1.100 52.725 52.037 -0.687 0.000 0.623 85 A CB -0.799 17.853 19.000 -0.580 0.000 0.818 85 A HN 0.155 nan 8.150 nan 0.000 0.443 86 F N -0.431 119.409 119.950 -0.184 0.000 2.146 86 F HA -0.067 4.437 4.527 -0.039 0.000 0.298 86 F C 2.459 178.237 175.800 -0.037 0.000 1.096 86 F CA 1.733 59.664 58.000 -0.116 0.000 1.275 86 F CB -0.242 38.695 39.000 -0.105 0.000 1.008 86 F HN 0.165 nan 8.300 nan 0.000 0.480 87 R N -0.314 120.305 120.500 0.199 0.000 2.083 87 R HA -0.240 4.076 4.340 -0.040 0.000 0.237 87 R C 2.354 178.723 176.300 0.115 0.000 1.137 87 R CA 1.888 58.078 56.100 0.150 0.000 0.951 87 R CB -0.823 29.570 30.300 0.155 0.000 0.851 87 R HN 0.291 nan 8.270 nan 0.000 0.434 88 F N 1.145 121.082 119.950 -0.021 0.000 2.065 88 F HA -0.246 4.256 4.527 -0.041 0.000 0.298 88 F C 1.841 177.603 175.800 -0.064 0.000 1.112 88 F CA 1.799 59.789 58.000 -0.017 0.000 1.212 88 F CB -0.174 38.829 39.000 0.005 0.000 0.975 88 F HN 0.010 nan 8.300 nan 0.000 0.476 89 L N -0.163 121.085 121.223 0.041 0.000 2.056 89 L HA -0.193 4.123 4.340 -0.040 0.000 0.207 89 L C 2.478 179.412 176.870 0.107 0.000 1.078 89 L CA 0.985 55.787 54.840 -0.064 0.000 0.749 89 L CB -0.739 41.074 42.059 -0.409 0.000 0.901 89 L HN -0.025 nan 8.230 nan 0.000 0.433 90 K N 0.446 120.879 120.400 0.055 0.000 2.097 90 K HA -0.148 4.148 4.320 -0.040 0.000 0.206 90 K C 1.888 178.511 176.600 0.038 0.000 1.049 90 K CA 1.217 57.549 56.287 0.075 0.000 0.933 90 K CB -0.319 32.235 32.500 0.090 0.000 0.717 90 K HN 0.412 nan 8.250 nan 0.000 0.442 91 E N 0.350 120.548 120.200 -0.002 0.000 2.265 91 E HA -0.140 4.186 4.350 -0.040 0.000 0.196 91 E C 1.559 178.121 176.600 -0.063 0.000 0.996 91 E CA 0.630 57.004 56.400 -0.043 0.000 0.832 91 E CB 0.015 29.666 29.700 -0.083 0.000 0.756 91 E HN 0.138 nan 8.360 nan 0.000 0.491 92 R N -0.896 119.582 120.500 -0.037 0.000 2.388 92 R HA 0.060 4.376 4.340 -0.040 0.000 0.247 92 R C 0.826 177.088 176.300 -0.063 0.000 0.931 92 R CA 0.521 56.608 56.100 -0.022 0.000 1.082 92 R CB 0.560 30.905 30.300 0.076 0.000 1.135 92 R HN 0.231 nan 8.270 nan 0.000 0.525 93 G N -0.189 108.586 108.800 -0.041 0.000 2.159 93 G HA2 -0.297 3.639 3.960 -0.040 0.000 0.256 93 G HA3 -0.297 3.639 3.960 -0.040 0.000 0.256 93 G C 0.015 174.827 174.900 -0.145 0.000 0.977 93 G CA -0.252 44.782 45.100 -0.110 0.000 0.652 93 G HN 0.216 nan 8.290 nan 0.000 0.531 94 F N 1.388 121.304 119.950 -0.056 0.000 2.418 94 F HA 0.525 5.027 4.527 -0.042 0.000 0.341 94 F C 1.256 177.004 175.800 -0.087 0.000 1.120 94 F CA 0.408 58.373 58.000 -0.058 0.000 1.232 94 F CB 1.179 40.136 39.000 -0.072 0.000 1.175 94 F HN -0.066 nan 8.300 nan 0.000 0.569 95 T N 2.963 117.566 114.554 0.081 0.000 2.829 95 T HA 0.516 4.842 4.350 -0.040 0.000 0.282 95 T C -0.673 173.938 174.700 -0.150 0.000 0.990 95 T CA -0.553 61.484 62.100 -0.106 0.000 1.028 95 T CB 1.121 69.857 68.868 -0.221 0.000 0.951 95 T HN 0.241 nan 8.240 nan 0.000 0.460 96 V N 4.655 124.436 119.914 -0.222 0.000 2.378 96 V HA 0.415 4.511 4.120 -0.040 0.000 0.288 96 V C -1.090 174.879 176.094 -0.208 0.000 1.016 96 V CA -0.937 61.262 62.300 -0.169 0.000 0.840 96 V CB 0.538 32.270 31.823 -0.152 0.000 0.994 96 V HN 0.811 nan 8.190 nan 0.000 0.431 97 Y N 2.538 122.857 120.300 0.031 0.000 2.360 97 Y HA 0.729 5.256 4.550 -0.038 0.000 0.337 97 Y C 0.602 176.489 175.900 -0.022 0.000 1.039 97 Y CA -0.539 57.575 58.100 0.023 0.000 1.109 97 Y CB 1.809 40.283 38.460 0.023 0.000 1.201 97 Y HN 0.712 nan 8.280 nan 0.000 0.458 98 A N 1.510 124.426 122.820 0.158 0.000 2.293 98 A HA 0.645 4.941 4.320 -0.040 0.000 0.302 98 A C -0.173 177.413 177.584 0.003 0.000 1.119 98 A CA -0.633 51.435 52.037 0.053 0.000 0.823 98 A CB 0.214 19.264 19.000 0.083 0.000 1.097 98 A HN 0.716 nan 8.150 nan 0.000 0.491 99 T N -0.526 113.966 114.554 -0.104 0.000 2.799 99 T HA 0.728 5.053 4.350 -0.040 0.000 0.286 99 T C -0.210 174.484 174.700 -0.009 0.000 0.973 99 T CA 0.051 62.096 62.100 -0.092 0.000 1.035 99 T CB 1.369 70.105 68.868 -0.220 0.000 0.932 99 T HN 1.601 nan 8.240 nan 0.000 0.469 100 A N 2.935 125.769 122.820 0.023 0.000 2.539 100 A HA 0.672 4.968 4.320 -0.040 0.000 0.296 100 A C 0.381 177.993 177.584 0.046 0.000 1.073 100 A CA -0.848 51.214 52.037 0.042 0.000 0.700 100 A CB 1.234 20.263 19.000 0.048 0.000 1.296 100 A HN 0.732 nan 8.150 nan 0.000 0.405 101 L N 0.658 121.910 121.223 0.050 0.000 2.592 101 L HA 0.153 4.469 4.340 -0.040 0.000 0.227 101 L C 1.025 177.922 176.870 0.046 0.000 1.127 101 L CA 0.710 55.579 54.840 0.048 0.000 0.884 101 L CB -1.159 40.929 42.059 0.050 0.000 1.065 101 L HN 0.722 nan 8.230 nan 0.000 0.457 102 R N 0.577 121.105 120.500 0.046 0.000 2.679 102 R HA -0.010 4.306 4.340 -0.040 0.000 0.268 102 R C 1.002 177.327 176.300 0.042 0.000 1.044 102 R CA -0.095 56.030 56.100 0.042 0.000 1.105 102 R CB 0.696 31.020 30.300 0.041 0.000 0.989 102 R HN 0.123 nan 8.270 nan 0.000 0.447 103 E N 1.564 121.786 120.200 0.037 0.000 2.502 103 E HA -0.106 4.220 4.350 -0.040 0.000 0.194 103 E C 0.242 176.864 176.600 0.036 0.000 1.062 103 E CA 0.522 56.944 56.400 0.037 0.000 0.867 103 E CB 0.202 29.921 29.700 0.032 0.000 0.888 103 E HN 0.580 nan 8.360 nan 0.000 0.510 104 D N 0.175 120.597 120.400 0.036 0.000 2.340 104 D HA 0.077 4.692 4.640 -0.040 0.000 0.217 104 D C 0.476 176.800 176.300 0.040 0.000 1.081 104 D CA -0.189 53.831 54.000 0.034 0.000 0.842 104 D CB 0.038 40.856 40.800 0.030 0.000 0.934 104 D HN -0.082 nan 8.370 nan 0.000 0.511 105 A N 0.692 123.540 122.820 0.046 0.000 2.304 105 A HA 0.415 4.711 4.320 -0.040 0.000 0.271 105 A C 0.413 178.027 177.584 0.051 0.000 1.091 105 A CA -0.660 51.409 52.037 0.053 0.000 0.812 105 A CB 0.594 19.629 19.000 0.059 0.000 1.056 105 A HN 0.221 nan 8.150 nan 0.000 0.489 106 R N 0.742 121.269 120.500 0.045 0.000 2.539 106 R HA 0.087 4.402 4.340 -0.040 0.000 0.275 106 R C -0.477 175.851 176.300 0.046 0.000 1.077 106 R CA -0.477 55.639 56.100 0.027 0.000 1.097 106 R CB 0.454 30.751 30.300 -0.005 0.000 1.018 106 R HN 0.828 nan 8.270 nan 0.000 0.483 107 D N 4.384 124.809 120.400 0.040 0.000 2.450 107 D HA -0.122 4.494 4.640 -0.040 0.000 0.247 107 D C 1.094 177.428 176.300 0.056 0.000 1.162 107 D CA 0.050 54.097 54.000 0.079 0.000 0.879 107 D CB 0.432 41.245 40.800 0.022 0.000 1.163 107 D HN 0.559 nan 8.370 nan 0.000 0.472 108 F N 3.970 123.934 119.950 0.024 0.000 2.307 108 F HA -0.094 4.427 4.527 -0.010 0.000 0.301 108 F C 1.714 177.597 175.800 0.137 0.000 1.076 108 F CA 0.658 58.699 58.000 0.067 0.000 1.383 108 F CB -0.148 38.923 39.000 0.118 0.000 1.055 108 F HN 0.238 nan 8.300 nan 0.000 0.526 109 R N 0.800 120.793 120.500 -0.845 0.000 2.307 109 R HA 0.027 4.343 4.340 -0.040 0.000 0.199 109 R C 1.108 177.261 176.300 -0.245 0.000 1.000 109 R CA 0.930 56.663 56.100 -0.611 0.000 1.023 109 R CB -0.340 29.590 30.300 -0.615 0.000 0.908 109 R HN 0.525 nan 8.270 nan 0.000 0.473 110 E N 0.383 120.462 120.200 -0.201 0.000 2.465 110 E HA 0.068 4.394 4.350 -0.040 0.000 0.191 110 E C -0.300 176.184 176.600 -0.193 0.000 1.053 110 E CA -0.049 56.262 56.400 -0.148 0.000 0.869 110 E CB 0.737 30.375 29.700 -0.103 0.000 0.977 110 E HN -0.020 nan 8.360 nan 0.000 0.483 111 V N 1.846 121.574 119.914 -0.311 0.000 2.617 111 V HA 0.065 4.161 4.120 -0.040 0.000 0.298 111 V C 0.036 175.829 176.094 -0.501 0.000 1.048 111 V CA -0.697 61.281 62.300 -0.536 0.000 0.964 111 V CB 1.664 32.855 31.823 -1.054 0.000 1.004 111 V HN 0.046 nan 8.190 nan 0.000 0.466 112 D N 2.596 122.789 120.400 -0.346 0.000 2.456 112 D HA 0.186 4.802 4.640 -0.040 0.000 0.219 112 D C 0.226 176.413 176.300 -0.187 0.000 1.126 112 D CA -0.175 53.718 54.000 -0.178 0.000 0.890 112 D CB 0.449 41.207 40.800 -0.071 0.000 1.025 112 D HN 0.499 nan 8.370 nan 0.000 0.511 113 Y N 1.208 121.534 120.300 0.044 0.000 2.578 113 Y HA -0.038 4.500 4.550 -0.020 0.000 0.297 113 Y C 2.437 178.367 175.900 0.050 0.000 1.176 113 Y CA 0.641 58.786 58.100 0.075 0.000 1.315 113 Y CB 0.021 38.532 38.460 0.085 0.000 1.031 113 Y HN 0.382 nan 8.280 nan 0.000 0.524 114 T N -3.050 111.577 114.554 0.121 0.000 3.100 114 T HA 0.098 4.424 4.350 -0.040 0.000 0.253 114 T C 0.624 175.337 174.700 0.022 0.000 1.118 114 T CA -0.072 62.061 62.100 0.055 0.000 1.058 114 T CB 0.030 68.912 68.868 0.023 0.000 0.953 114 T HN 0.053 nan 8.240 nan 0.000 0.515 115 K N 1.813 122.231 120.400 0.030 0.000 2.090 115 K HA 0.402 4.698 4.320 -0.040 0.000 0.249 115 K C -2.888 173.714 176.600 0.003 0.000 0.995 115 K CA -2.494 53.793 56.287 -0.001 0.000 0.914 115 K CB 0.472 32.973 32.500 0.002 0.000 1.057 115 K HN -0.013 nan 8.250 nan 0.000 0.462 116 P HA 0.029 nan 4.420 nan 0.000 0.265 116 P C -1.213 176.106 177.300 0.032 0.000 1.222 116 P CA 0.392 63.384 63.100 -0.179 0.000 0.767 116 P CB 0.506 31.933 31.700 -0.454 0.000 0.801 117 T N 2.421 117.135 114.554 0.267 0.000 2.916 117 T HA 0.696 5.022 4.350 -0.040 0.000 0.298 117 T C -0.809 174.197 174.700 0.510 0.000 1.031 117 T CA -0.474 61.862 62.100 0.394 0.000 0.993 117 T CB 1.802 70.907 68.868 0.395 0.000 1.045 117 T HN 0.226 nan 8.240 nan 0.000 0.454 118 A N 2.388 125.415 122.820 0.345 0.000 2.343 118 A HA 0.820 5.116 4.320 -0.040 0.000 0.316 118 A C -0.816 176.848 177.584 0.133 0.000 1.104 118 A CA -0.651 51.453 52.037 0.111 0.000 0.768 118 A CB 1.115 19.975 19.000 -0.234 0.000 1.213 118 A HN 0.670 nan 8.150 nan 0.000 0.456 119 V N 3.232 123.235 119.914 0.149 0.000 2.448 119 V HA 0.427 4.523 4.120 -0.040 0.000 0.295 119 V C -0.487 175.533 176.094 -0.123 0.000 1.025 119 V CA -0.588 61.743 62.300 0.051 0.000 0.859 119 V CB 1.321 33.201 31.823 0.095 0.000 0.988 119 V HN 0.851 nan 8.190 nan 0.000 0.431 120 L N 5.728 126.808 121.223 -0.238 0.000 2.312 120 L HA 0.709 5.025 4.340 -0.040 0.000 0.281 120 L C -1.097 175.529 176.870 -0.406 0.000 1.070 120 L CA 0.259 54.994 54.840 -0.175 0.000 0.805 120 L CB 0.670 42.696 42.059 -0.056 0.000 1.174 120 L HN 0.439 nan 8.230 nan 0.000 0.434 121 F N 2.844 122.821 119.950 0.045 0.000 2.546 121 F HA 0.789 5.302 4.527 -0.024 0.000 0.320 121 F C 0.818 176.629 175.800 0.019 0.000 1.076 121 F CA -0.234 57.785 58.000 0.032 0.000 0.928 121 F CB 2.088 41.098 39.000 0.017 0.000 1.189 121 F HN 0.667 nan 8.300 nan 0.000 0.465 122 G N 0.178 109.082 108.800 0.173 0.000 2.705 122 G HA2 0.634 4.570 3.960 -0.040 0.000 0.299 122 G HA3 0.634 4.570 3.960 -0.040 0.000 0.299 122 G C -0.988 173.902 174.900 -0.016 0.000 1.315 122 G CA -0.900 44.249 45.100 0.082 0.000 1.045 122 G HN 0.874 nan 8.290 nan 0.000 0.517 123 A N -0.593 122.142 122.820 -0.142 0.000 2.561 123 A HA 0.279 4.575 4.320 -0.040 0.000 0.234 123 A C 1.287 178.634 177.584 -0.394 0.000 1.055 123 A CA 0.573 52.373 52.037 -0.395 0.000 0.756 123 A CB 0.011 18.461 19.000 -0.916 0.000 0.986 123 A HN 0.723 nan 8.150 nan 0.000 0.505 124 E N 1.273 121.268 120.200 -0.341 0.000 2.070 124 E HA -0.188 4.138 4.350 -0.040 0.000 0.197 124 E C 1.472 177.926 176.600 -0.243 0.000 1.004 124 E CA 1.952 58.211 56.400 -0.236 0.000 0.805 124 E CB 0.019 29.599 29.700 -0.200 0.000 0.744 124 E HN 0.615 nan 8.360 nan 0.000 0.451 125 K N -0.915 119.241 120.400 -0.408 0.000 2.365 125 K HA -0.023 4.273 4.320 -0.040 0.000 0.197 125 K C 0.933 177.578 176.600 0.075 0.000 1.042 125 K CA 0.795 56.986 56.287 -0.161 0.000 0.987 125 K CB 0.298 32.756 32.500 -0.070 0.000 0.779 125 K HN 0.441 nan 8.250 nan 0.000 0.484 126 W N -1.112 120.208 121.300 0.034 0.000 1.807 126 W HA 0.415 5.056 4.660 -0.031 0.000 0.251 126 W C 0.295 176.836 176.519 0.038 0.000 0.848 126 W CA -0.115 57.250 57.345 0.032 0.000 1.157 126 W CB -0.223 29.255 29.460 0.029 0.000 0.992 126 W HN 0.094 nan 8.180 nan 0.000 0.506 127 G N 1.408 110.252 108.800 0.073 0.000 2.782 127 G HA2 -0.137 3.799 3.960 -0.040 0.000 0.228 127 G HA3 -0.137 3.799 3.960 -0.040 0.000 0.228 127 G C -0.464 174.538 174.900 0.170 0.000 1.372 127 G CA -0.519 44.646 45.100 0.107 0.000 0.862 127 G HN 0.571 nan 8.290 nan 0.000 0.547 128 V N 1.250 121.244 119.914 0.132 0.000 2.673 128 V HA 0.390 4.486 4.120 -0.040 0.000 0.303 128 V C 1.607 177.796 176.094 0.158 0.000 1.046 128 V CA 0.593 62.972 62.300 0.132 0.000 1.126 128 V CB 0.864 32.740 31.823 0.088 0.000 0.934 128 V HN 1.728 nan 8.190 nan 0.000 0.487 129 S N 3.189 118.983 115.700 0.158 0.000 2.584 129 S HA 0.139 4.585 4.470 -0.040 0.000 0.270 129 S C 0.875 175.517 174.600 0.070 0.000 1.346 129 S CA -0.270 58.007 58.200 0.128 0.000 1.018 129 S CB 0.646 63.915 63.200 0.115 0.000 0.899 129 S HN 0.743 nan 8.310 nan 0.000 0.542 130 E N 0.598 120.825 120.200 0.045 0.000 2.110 130 E HA -0.193 4.133 4.350 -0.040 0.000 0.193 130 E C 1.921 178.520 176.600 -0.001 0.000 0.988 130 E CA 1.306 57.719 56.400 0.021 0.000 0.804 130 E CB -0.123 29.584 29.700 0.011 0.000 0.745 130 E HN 0.893 nan 8.360 nan 0.000 0.458 131 E N 0.673 120.872 120.200 -0.002 0.000 2.051 131 E HA -0.215 4.110 4.350 -0.040 0.000 0.192 131 E C 2.056 178.586 176.600 -0.116 0.000 0.991 131 E CA 1.100 57.476 56.400 -0.040 0.000 0.799 131 E CB -0.069 29.621 29.700 -0.016 0.000 0.748 131 E HN 0.226 nan 8.360 nan 0.000 0.449 132 A N 0.994 123.777 122.820 -0.062 0.000 1.940 132 A HA -0.168 4.128 4.320 -0.040 0.000 0.219 132 A C 2.116 179.671 177.584 -0.049 0.000 1.176 132 A CA 1.039 53.049 52.037 -0.045 0.000 0.631 132 A CB -0.506 18.554 19.000 0.099 0.000 0.814 132 A HN 0.306 nan 8.150 nan 0.000 0.446 133 L N -0.895 120.320 121.223 -0.014 0.000 2.141 133 L HA -0.131 4.185 4.340 -0.040 0.000 0.209 133 L C 2.937 179.781 176.870 -0.045 0.000 1.094 133 L CA 1.858 56.698 54.840 -0.001 0.000 0.763 133 L CB -1.622 40.448 42.059 0.019 0.000 0.908 133 L HN 0.476 nan 8.230 nan 0.000 0.437 134 A N -0.415 122.355 122.820 -0.084 0.000 1.929 134 A HA -0.126 4.170 4.320 -0.040 0.000 0.216 134 A C 2.342 179.819 177.584 -0.178 0.000 1.176 134 A CA 1.005 52.983 52.037 -0.098 0.000 0.628 134 A CB -0.422 18.531 19.000 -0.078 0.000 0.816 134 A HN 0.360 nan 8.150 nan 0.000 0.444 135 L N -0.460 120.547 121.223 -0.360 0.000 2.109 135 L HA 0.009 4.325 4.340 -0.040 0.000 0.207 135 L C 1.812 178.423 176.870 -0.432 0.000 1.086 135 L CA 0.266 54.706 54.840 -0.668 0.000 0.760 135 L CB -0.645 40.427 42.059 -1.645 0.000 0.910 135 L HN 0.405 nan 8.230 nan 0.000 0.437 136 A N 0.133 122.856 122.820 -0.163 0.000 2.466 136 A HA -0.066 4.230 4.320 -0.040 0.000 0.238 136 A C 0.739 178.350 177.584 0.045 0.000 1.074 136 A CA -0.019 52.104 52.037 0.143 0.000 0.774 136 A CB 0.105 19.204 19.000 0.166 0.000 1.015 136 A HN 0.240 nan 8.150 nan 0.000 0.498 137 D N 0.224 120.632 120.400 0.015 0.000 2.317 137 D HA 0.245 4.861 4.640 -0.040 0.000 0.211 137 D C 0.826 177.110 176.300 -0.027 0.000 0.966 137 D CA 1.697 55.659 54.000 -0.062 0.000 0.876 137 D CB 0.260 40.952 40.800 -0.180 0.000 0.927 137 D HN 0.803 nan 8.370 nan 0.000 0.519 138 G N -0.708 108.122 108.800 0.050 0.000 2.466 138 G HA2 0.526 4.462 3.960 -0.040 0.000 0.291 138 G HA3 0.526 4.462 3.960 -0.040 0.000 0.291 138 G C -1.881 173.160 174.900 0.235 0.000 1.460 138 G CA -0.214 44.994 45.100 0.179 0.000 0.791 138 G HN 0.144 nan 8.290 nan 0.000 0.505 139 A N -0.139 122.789 122.820 0.179 0.000 2.350 139 A HA 0.912 5.208 4.320 -0.040 0.000 0.324 139 A C -0.160 177.487 177.584 0.105 0.000 1.118 139 A CA -0.644 51.472 52.037 0.131 0.000 0.783 139 A CB 0.842 19.892 19.000 0.083 0.000 1.236 139 A HN 1.776 nan 8.150 nan 0.000 0.457 140 I N -1.236 119.379 120.570 0.075 0.000 2.934 140 I HA 0.828 4.974 4.170 -0.040 0.000 0.306 140 I C -0.788 175.375 176.117 0.076 0.000 1.110 140 I CA -0.934 60.399 61.300 0.055 0.000 1.019 140 I CB 2.323 40.328 38.000 0.007 0.000 1.227 140 I HN 0.643 nan 8.210 nan 0.000 0.434 141 K N 4.035 124.507 120.400 0.120 0.000 2.477 141 K HA 0.641 4.937 4.320 -0.040 0.000 0.255 141 K C -1.866 174.834 176.600 0.166 0.000 0.952 141 K CA -0.764 55.585 56.287 0.104 0.000 0.826 141 K CB 2.716 35.266 32.500 0.082 0.000 1.331 141 K HN 0.777 nan 8.250 nan 0.000 0.437 142 I N 4.188 124.777 120.570 0.030 0.000 2.336 142 I HA 0.279 4.425 4.170 -0.040 0.000 0.292 142 I C -2.098 174.061 176.117 0.070 0.000 0.991 142 I CA -2.555 58.716 61.300 -0.050 0.000 1.227 142 I CB 1.652 39.435 38.000 -0.362 0.000 1.366 142 I HN 0.463 nan 8.210 nan 0.000 0.466 143 P HA 0.046 nan 4.420 nan 0.000 0.262 143 P C -0.857 176.484 177.300 0.068 0.000 1.182 143 P CA 0.249 63.417 63.100 0.114 0.000 0.761 143 P CB 0.325 32.108 31.700 0.138 0.000 0.795 144 M N 4.058 123.688 119.600 0.051 0.000 2.078 144 M HA 0.224 4.680 4.480 -0.040 0.000 0.320 144 M C 0.376 176.697 176.300 0.035 0.000 0.969 144 M CA -0.154 55.167 55.300 0.035 0.000 0.929 144 M CB 1.135 33.752 32.600 0.029 0.000 1.504 144 M HN 0.287 nan 8.290 nan 0.000 0.419 145 L N 1.356 122.599 121.223 0.032 0.000 2.700 145 L HA 0.347 4.663 4.340 -0.040 0.000 0.234 145 L C 1.145 178.029 176.870 0.023 0.000 1.156 145 L CA -0.282 54.575 54.840 0.029 0.000 0.946 145 L CB -0.001 42.077 42.059 0.031 0.000 1.216 145 L HN 0.772 nan 8.230 nan 0.000 0.493 146 G N -0.996 107.816 108.800 0.020 0.000 3.122 146 G HA2 0.315 4.251 3.960 -0.040 0.000 0.180 146 G HA3 0.315 4.251 3.960 -0.040 0.000 0.180 146 G C 0.578 175.488 174.900 0.016 0.000 1.279 146 G CA -0.432 44.678 45.100 0.016 0.000 0.987 146 G HN -0.219 nan 8.290 nan 0.000 0.589 147 M N 0.130 119.738 119.600 0.014 0.000 2.388 147 M HA 0.095 4.551 4.480 -0.040 0.000 0.265 147 M C 1.435 177.744 176.300 0.016 0.000 1.088 147 M CA 0.496 55.805 55.300 0.014 0.000 1.134 147 M CB -0.692 31.915 32.600 0.012 0.000 1.384 147 M HN 0.291 nan 8.290 nan 0.000 0.447 148 V N 0.586 120.509 119.914 0.015 0.000 2.834 148 V HA 0.075 4.171 4.120 -0.040 0.000 0.301 148 V C 0.931 177.037 176.094 0.020 0.000 1.066 148 V CA -0.529 61.781 62.300 0.016 0.000 1.052 148 V CB 0.881 32.712 31.823 0.013 0.000 1.021 148 V HN 0.387 nan 8.190 nan 0.000 0.480 149 Q N 2.964 122.778 119.800 0.023 0.000 2.269 149 Q HA 0.224 4.540 4.340 -0.040 0.000 0.201 149 Q C 0.875 176.892 176.000 0.028 0.000 0.946 149 Q CA 0.951 56.771 55.803 0.027 0.000 0.877 149 Q CB -0.432 28.324 28.738 0.031 0.000 0.963 149 Q HN 1.109 nan 8.270 nan 0.000 0.472 150 S N -1.208 114.506 115.700 0.024 0.000 2.638 150 S HA 0.712 5.158 4.470 -0.040 0.000 0.274 150 S C -0.804 173.805 174.600 0.015 0.000 1.157 150 S CA -1.126 57.088 58.200 0.023 0.000 0.826 150 S CB 0.996 64.214 63.200 0.030 0.000 1.139 150 S HN 0.126 nan 8.310 nan 0.000 0.474 151 L N 1.532 122.762 121.223 0.012 0.000 2.365 151 L HA 0.536 4.852 4.340 -0.040 0.000 0.267 151 L C 0.562 177.436 176.870 0.007 0.000 1.033 151 L CA -1.028 53.814 54.840 0.003 0.000 0.802 151 L CB 0.832 42.886 42.059 -0.009 0.000 1.267 151 L HN 0.909 nan 8.230 nan 0.000 0.457 152 N N -0.344 118.357 118.700 0.002 0.000 2.454 152 N HA -0.046 4.670 4.740 -0.040 0.000 0.254 152 N C 0.640 176.147 175.510 -0.006 0.000 1.228 152 N CA 0.100 53.152 53.050 0.004 0.000 0.900 152 N CB 1.201 39.696 38.487 0.012 0.000 1.089 152 N HN 0.467 nan 8.380 nan 0.000 0.449 153 V N 2.667 122.572 119.914 -0.015 0.000 2.407 153 V HA -0.187 3.909 4.120 -0.040 0.000 0.248 153 V C 2.090 178.114 176.094 -0.118 0.000 1.055 153 V CA 2.491 64.775 62.300 -0.026 0.000 1.049 153 V CB -0.902 30.905 31.823 -0.027 0.000 0.662 153 V HN 0.894 nan 8.190 nan 0.000 0.455 154 S N -1.082 114.559 115.700 -0.098 0.000 2.383 154 S HA -0.144 4.302 4.470 -0.040 0.000 0.227 154 S C 1.921 176.461 174.600 -0.101 0.000 1.026 154 S CA 1.908 60.038 58.200 -0.117 0.000 0.981 154 S CB -0.212 62.969 63.200 -0.031 0.000 0.818 154 S HN 0.473 nan 8.310 nan 0.000 0.472 155 V N 2.049 121.930 119.914 -0.056 0.000 2.343 155 V HA -0.112 3.984 4.120 -0.040 0.000 0.247 155 V C 2.902 178.964 176.094 -0.053 0.000 1.051 155 V CA 1.764 64.037 62.300 -0.045 0.000 1.036 155 V CB -1.311 30.493 31.823 -0.031 0.000 0.654 155 V HN 0.622 nan 8.190 nan 0.000 0.451 156 A N -0.064 122.731 122.820 -0.043 0.000 1.902 156 A HA -0.135 4.161 4.320 -0.040 0.000 0.217 156 A C 2.433 180.033 177.584 0.026 0.000 1.181 156 A CA 2.081 54.124 52.037 0.009 0.000 0.623 156 A CB -0.820 18.255 19.000 0.125 0.000 0.818 156 A HN 0.579 nan 8.150 nan 0.000 0.443 157 A N -0.171 122.501 122.820 -0.245 0.000 1.940 157 A HA 0.110 4.406 4.320 -0.040 0.000 0.219 157 A C 2.484 180.006 177.584 -0.102 0.000 1.176 157 A CA 2.235 53.946 52.037 -0.543 0.000 0.631 157 A CB -0.947 17.465 19.000 -0.979 0.000 0.814 157 A HN 1.058 nan 8.150 nan 0.000 0.446 158 A N -0.721 122.081 122.820 -0.031 0.000 1.898 158 A HA 0.066 4.362 4.320 -0.040 0.000 0.216 158 A C 2.221 179.928 177.584 0.205 0.000 1.181 158 A CA 1.582 53.711 52.037 0.153 0.000 0.620 158 A CB -0.891 18.179 19.000 0.117 0.000 0.819 158 A HN 0.367 nan 8.150 nan 0.000 0.442 159 V N 0.259 120.210 119.914 0.061 0.000 2.287 159 V HA -0.294 3.802 4.120 -0.040 0.000 0.248 159 V C 2.430 178.571 176.094 0.078 0.000 1.053 159 V CA 2.234 64.547 62.300 0.022 0.000 1.027 159 V CB -0.670 31.053 31.823 -0.167 0.000 0.646 159 V HN 0.573 nan 8.190 nan 0.000 0.447 160 I N -0.747 119.834 120.570 0.019 0.000 2.202 160 I HA -0.220 3.926 4.170 -0.040 0.000 0.242 160 I C 2.280 178.392 176.117 -0.009 0.000 1.091 160 I CA 1.487 62.852 61.300 0.108 0.000 1.368 160 I CB -0.274 37.847 38.000 0.201 0.000 1.058 160 I HN 0.225 nan 8.210 nan 0.000 0.410 161 L N -0.589 120.658 121.223 0.040 0.000 2.131 161 L HA -0.185 4.131 4.340 -0.040 0.000 0.210 161 L C 2.221 179.005 176.870 -0.143 0.000 1.092 161 L CA 1.305 56.104 54.840 -0.069 0.000 0.759 161 L CB -0.381 41.641 42.059 -0.062 0.000 0.903 161 L HN 0.166 nan 8.230 nan 0.000 0.435 162 F N -0.158 119.794 119.950 0.004 0.000 2.558 162 F HA -0.113 4.386 4.527 -0.046 0.000 0.298 162 F C 2.472 178.291 175.800 0.032 0.000 1.119 162 F CA 0.750 58.764 58.000 0.024 0.000 1.451 162 F CB 0.011 39.025 39.000 0.023 0.000 1.091 162 F HN 0.062 nan 8.300 nan 0.000 0.563 163 E N 0.890 121.178 120.200 0.147 0.000 2.072 163 E HA -0.104 4.222 4.350 -0.040 0.000 0.190 163 E C 2.165 178.736 176.600 -0.048 0.000 0.982 163 E CA 1.334 57.786 56.400 0.087 0.000 0.803 163 E CB -0.383 29.406 29.700 0.149 0.000 0.755 163 E HN 0.184 nan 8.360 nan 0.000 0.453 164 A N 0.769 123.426 122.820 -0.273 0.000 1.902 164 A HA -0.227 4.069 4.320 -0.040 0.000 0.217 164 A C 2.268 179.877 177.584 0.041 0.000 1.181 164 A CA 1.754 53.686 52.037 -0.175 0.000 0.623 164 A CB -0.717 18.138 19.000 -0.240 0.000 0.818 164 A HN 0.433 nan 8.150 nan 0.000 0.443 165 Q N -0.524 119.291 119.800 0.025 0.000 2.084 165 Q HA -0.215 4.101 4.340 -0.040 0.000 0.202 165 Q C 2.386 178.508 176.000 0.203 0.000 0.978 165 Q CA 1.583 57.467 55.803 0.136 0.000 0.844 165 Q CB -0.182 28.498 28.738 -0.098 0.000 0.898 165 Q HN 0.698 nan 8.270 nan 0.000 0.426 166 R N 0.140 120.730 120.500 0.149 0.000 2.070 166 R HA -0.182 4.134 4.340 -0.040 0.000 0.233 166 R C 2.173 178.556 176.300 0.139 0.000 1.137 166 R CA 1.942 58.128 56.100 0.144 0.000 0.945 166 R CB -0.153 30.222 30.300 0.126 0.000 0.845 166 R HN 0.396 nan 8.270 nan 0.000 0.430 167 Q N -0.207 119.672 119.800 0.132 0.000 2.084 167 Q HA -0.159 4.157 4.340 -0.040 0.000 0.202 167 Q C 2.297 178.361 176.000 0.106 0.000 0.978 167 Q CA 1.666 57.542 55.803 0.121 0.000 0.844 167 Q CB -0.085 28.747 28.738 0.157 0.000 0.898 167 Q HN 0.370 nan 8.270 nan 0.000 0.426 168 R N -0.095 120.472 120.500 0.112 0.000 2.115 168 R HA -0.090 4.226 4.340 -0.040 0.000 0.230 168 R C 2.114 178.481 176.300 0.112 0.000 1.111 168 R CA 0.548 56.653 56.100 0.009 0.000 0.976 168 R CB -0.139 30.026 30.300 -0.226 0.000 0.870 168 R HN 0.146 nan 8.270 nan 0.000 0.445 169 L N 1.598 123.005 121.223 0.307 0.000 2.046 169 L HA -0.162 4.154 4.340 -0.040 0.000 0.208 169 L C 1.874 178.840 176.870 0.159 0.000 1.077 169 L CA 1.812 56.840 54.840 0.315 0.000 0.747 169 L CB -0.547 41.645 42.059 0.221 0.000 0.896 169 L HN 0.051 nan 8.230 nan 0.000 0.432 170 K N -0.941 119.529 120.400 0.116 0.000 2.026 170 K HA -0.074 4.222 4.320 -0.040 0.000 0.208 170 K C 1.898 178.532 176.600 0.058 0.000 1.048 170 K CA 1.343 57.675 56.287 0.076 0.000 0.929 170 K CB -0.308 32.231 32.500 0.065 0.000 0.713 170 K HN 0.303 nan 8.250 nan 0.000 0.439 171 A N 0.543 123.393 122.820 0.050 0.000 2.216 171 A HA 0.055 4.351 4.320 -0.040 0.000 0.214 171 A C 1.503 179.099 177.584 0.019 0.000 1.160 171 A CA 1.158 53.210 52.037 0.025 0.000 0.725 171 A CB -0.630 18.377 19.000 0.011 0.000 0.784 171 A HN 0.490 nan 8.150 nan 0.000 0.472 172 G N -1.189 107.636 108.800 0.042 0.000 2.143 172 G HA2 -0.270 3.666 3.960 -0.040 0.000 0.248 172 G HA3 -0.270 3.666 3.960 -0.040 0.000 0.248 172 G C 0.750 175.661 174.900 0.018 0.000 0.991 172 G CA 0.444 45.572 45.100 0.046 0.000 0.689 172 G HN 0.435 nan 8.290 nan 0.000 0.522 173 L N -1.514 119.678 121.223 -0.053 0.000 2.191 173 L HA -0.046 4.270 4.340 -0.040 0.000 0.212 173 L C 2.411 179.192 176.870 -0.148 0.000 1.103 173 L CA 1.496 56.244 54.840 -0.154 0.000 0.769 173 L CB -0.385 41.503 42.059 -0.285 0.000 0.908 173 L HN 0.471 nan 8.230 nan 0.000 0.438 174 Y N -0.604 119.715 120.300 0.030 0.000 2.546 174 Y HA -0.076 4.448 4.550 -0.043 0.000 0.287 174 Y C 1.989 177.906 175.900 0.028 0.000 1.158 174 Y CA -0.048 58.072 58.100 0.033 0.000 1.307 174 Y CB -0.084 38.395 38.460 0.031 0.000 1.036 174 Y HN 0.184 nan 8.280 nan 0.000 0.532 175 D N 0.492 120.981 120.400 0.148 0.000 2.312 175 D HA -0.052 4.563 4.640 -0.040 0.000 0.211 175 D C 0.869 177.205 176.300 0.061 0.000 0.964 175 D CA 0.808 54.864 54.000 0.093 0.000 0.877 175 D CB 0.123 40.962 40.800 0.065 0.000 0.924 175 D HN 0.353 nan 8.370 nan 0.000 0.515 176 R N 0.090 120.619 120.500 0.048 0.000 2.774 176 R HA 0.512 4.828 4.340 -0.040 0.000 0.272 176 R C -3.327 172.988 176.300 0.024 0.000 1.000 176 R CA -1.831 54.283 56.100 0.022 0.000 0.906 176 R CB 0.399 30.699 30.300 0.001 0.000 1.227 176 R HN -0.324 nan 8.270 nan 0.000 0.468 177 P HA 0.180 nan 4.420 nan 0.000 0.267 177 P C -0.433 176.868 177.300 0.002 0.000 1.200 177 P CA -0.225 62.879 63.100 0.007 0.000 0.772 177 P CB 0.431 32.082 31.700 -0.081 0.000 0.855 178 R N 1.403 121.920 120.500 0.029 0.000 2.615 178 R HA 0.325 4.641 4.340 -0.040 0.000 0.448 178 R C -0.538 175.781 176.300 0.032 0.000 1.009 178 R CA -0.218 55.889 56.100 0.012 0.000 1.111 178 R CB 0.132 30.430 30.300 -0.003 0.000 1.461 178 R HN 0.385 nan 8.270 nan 0.000 0.587 179 L N 1.442 122.698 121.223 0.055 0.000 2.346 179 L HA 0.352 4.668 4.340 -0.040 0.000 0.276 179 L C -0.096 176.804 176.870 0.050 0.000 1.006 179 L CA -1.147 53.741 54.840 0.080 0.000 0.817 179 L CB 1.907 44.063 42.059 0.163 0.000 1.272 179 L HN 0.180 nan 8.230 nan 0.000 0.421 180 D N 1.954 122.376 120.400 0.037 0.000 2.361 180 D HA 0.091 4.707 4.640 -0.040 0.000 0.239 180 D C -2.054 174.271 176.300 0.042 0.000 1.200 180 D CA -1.101 52.909 54.000 0.017 0.000 0.915 180 D CB 0.508 41.314 40.800 0.009 0.000 1.170 180 D HN 0.200 nan 8.370 nan 0.000 0.444 181 P HA -0.208 nan 4.420 nan 0.000 0.216 181 P C 1.145 178.494 177.300 0.081 0.000 1.153 181 P CA 1.419 64.541 63.100 0.037 0.000 0.858 181 P CB 0.054 31.754 31.700 -0.000 0.000 0.789 182 E N -0.753 119.474 120.200 0.045 0.000 2.047 182 E HA -0.186 4.140 4.350 -0.040 0.000 0.191 182 E C 1.877 178.493 176.600 0.027 0.000 0.987 182 E CA 0.764 57.184 56.400 0.033 0.000 0.799 182 E CB -0.580 29.128 29.700 0.014 0.000 0.752 182 E HN -0.027 nan 8.360 nan 0.000 0.449 183 L N 0.501 121.741 121.223 0.027 0.000 2.017 183 L HA -0.185 4.131 4.340 -0.040 0.000 0.208 183 L C 2.207 179.071 176.870 -0.010 0.000 1.073 183 L CA 1.990 56.829 54.840 -0.002 0.000 0.745 183 L CB -1.093 40.974 42.059 0.012 0.000 0.894 183 L HN 0.300 nan 8.230 nan 0.000 0.432 184 Y N 0.084 120.342 120.300 -0.070 0.000 2.070 184 Y HA -0.322 4.204 4.550 -0.041 0.000 0.280 184 Y C 2.607 178.450 175.900 -0.096 0.000 1.148 184 Y CA 2.311 60.357 58.100 -0.089 0.000 1.125 184 Y CB -0.282 38.141 38.460 -0.061 0.000 0.975 184 Y HN 0.310 nan 8.280 nan 0.000 0.492 185 Q N 0.646 120.516 119.800 0.117 0.000 2.181 185 Q HA -0.236 4.080 4.340 -0.040 0.000 0.205 185 Q C 2.234 178.182 176.000 -0.087 0.000 0.980 185 Q CA 1.925 57.743 55.803 0.024 0.000 0.862 185 Q CB -0.472 28.323 28.738 0.095 0.000 0.905 185 Q HN 0.565 nan 8.270 nan 0.000 0.429 186 K N 0.446 120.796 120.400 -0.082 0.000 2.057 186 K HA -0.085 4.211 4.320 -0.040 0.000 0.206 186 K C 1.967 178.482 176.600 -0.143 0.000 1.050 186 K CA 1.061 57.294 56.287 -0.090 0.000 0.935 186 K CB 0.238 32.693 32.500 -0.076 0.000 0.715 186 K HN 0.012 nan 8.250 nan 0.000 0.439 187 V N 1.526 121.291 119.914 -0.249 0.000 2.488 187 V HA -0.184 3.912 4.120 -0.040 0.000 0.246 187 V C 2.206 178.008 176.094 -0.487 0.000 1.046 187 V CA 1.003 63.093 62.300 -0.350 0.000 1.053 187 V CB -0.384 31.145 31.823 -0.491 0.000 0.679 187 V HN 0.326 nan 8.190 nan 0.000 0.458 188 L N 1.511 122.427 121.223 -0.512 0.000 2.043 188 L HA -0.158 4.158 4.340 -0.040 0.000 0.212 188 L C 2.467 179.261 176.870 -0.127 0.000 1.075 188 L CA 2.404 57.008 54.840 -0.394 0.000 0.752 188 L CB -1.062 40.742 42.059 -0.424 0.000 0.891 188 L HN 0.236 nan 8.230 nan 0.000 0.432 189 A N -0.718 122.045 122.820 -0.095 0.000 1.908 189 A HA -0.252 4.044 4.320 -0.040 0.000 0.218 189 A C 1.917 179.535 177.584 0.057 0.000 1.181 189 A CA 2.107 54.140 52.037 -0.007 0.000 0.627 189 A CB -0.936 18.058 19.000 -0.011 0.000 0.818 189 A HN 0.562 nan 8.150 nan 0.000 0.445 190 D N -1.241 119.208 120.400 0.083 0.000 2.091 190 D HA -0.047 4.569 4.640 -0.040 0.000 0.199 190 D C 0.760 177.242 176.300 0.303 0.000 0.980 190 D CA 0.660 54.769 54.000 0.181 0.000 0.831 190 D CB -0.326 40.633 40.800 0.266 0.000 0.987 190 D HN 0.549 nan 8.370 nan 0.000 0.460 191 W N 0.000 121.354 121.300 0.090 0.000 2.388 191 W HA 0.000 4.636 4.660 -0.040 0.000 0.303 191 W CA 0.000 57.455 57.345 0.183 0.000 1.226 191 W CB 0.000 29.623 29.460 0.272 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535