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 2od3_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAFK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRKGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.323 61.300 0.038 0.000 1.566 16 I CB 0.000 38.003 38.000 0.005 0.000 1.214 17 V N 5.902 125.848 119.914 0.054 0.000 2.439 17 V HA 0.446 5.205 4.120 1.066 0.000 0.282 17 V C 0.849 176.974 176.094 0.053 0.000 1.039 17 V CA -0.286 62.044 62.300 0.050 0.000 0.913 17 V CB 1.310 33.165 31.823 0.054 0.000 0.983 17 V HN 0.848 nan 8.190 nan 0.000 0.460 18 E N 1.784 122.007 120.200 0.038 0.000 2.637 18 E HA -0.180 4.810 4.350 1.066 0.000 0.265 18 E C 0.517 177.140 176.600 0.038 0.000 1.073 18 E CA 1.015 57.436 56.400 0.034 0.000 0.778 18 E CB -1.144 28.579 29.700 0.039 0.000 1.362 18 E HN 1.008 nan 8.360 nan 0.000 0.413 19 G N -0.327 108.491 108.800 0.030 0.000 2.890 19 G HA2 0.739 5.338 3.960 1.066 0.000 0.189 19 G HA3 0.739 5.338 3.960 1.066 0.000 0.189 19 G C -0.040 174.864 174.900 0.006 0.000 1.342 19 G CA 0.402 45.516 45.100 0.024 0.000 1.026 19 G HN 0.399 nan 8.290 nan 0.000 0.579 20 S N -1.420 114.276 115.700 -0.007 0.000 2.671 20 S HA 0.499 5.608 4.470 1.066 0.000 0.277 20 S C -1.746 172.839 174.600 -0.026 0.000 1.165 20 S CA -0.831 57.363 58.200 -0.010 0.000 0.822 20 S CB 1.740 64.939 63.200 -0.002 0.000 1.150 20 S HN 0.344 nan 8.310 nan 0.000 0.479 21 D N 1.578 121.969 120.400 -0.015 0.000 2.455 21 D HA 0.523 5.802 4.640 1.066 0.000 0.241 21 D C 0.472 176.770 176.300 -0.004 0.000 1.138 21 D CA 0.430 54.422 54.000 -0.013 0.000 0.877 21 D CB 0.862 41.680 40.800 0.031 0.000 1.187 21 D HN 0.861 nan 8.370 nan 0.000 0.451 22 A N 2.639 125.452 122.820 -0.011 0.000 2.351 22 A HA 0.207 5.167 4.320 1.066 0.000 0.257 22 A C 0.525 178.154 177.584 0.075 0.000 1.087 22 A CA -0.376 51.654 52.037 -0.010 0.000 0.798 22 A CB 0.320 19.277 19.000 -0.072 0.000 1.033 22 A HN 0.541 nan 8.150 nan 0.000 0.488 23 E N 0.362 120.553 120.200 -0.014 0.000 2.345 23 E HA 0.296 5.285 4.350 1.066 0.000 0.259 23 E C -0.515 176.021 176.600 -0.108 0.000 1.117 23 E CA -0.316 56.056 56.400 -0.048 0.000 0.913 23 E CB 0.803 30.466 29.700 -0.062 0.000 1.057 23 E HN 0.575 nan 8.360 nan 0.000 0.432 24 I N 1.531 121.985 120.570 -0.192 0.000 2.683 24 I HA -0.034 4.776 4.170 1.066 0.000 0.286 24 I C 1.343 177.398 176.117 -0.103 0.000 1.175 24 I CA 0.997 62.165 61.300 -0.221 0.000 1.429 24 I CB 0.190 38.067 38.000 -0.206 0.000 1.371 24 I HN 0.891 nan 8.210 nan 0.000 0.569 25 G N 5.020 113.784 108.800 -0.059 0.000 2.162 25 G HA2 -0.348 4.252 3.960 1.066 0.000 0.260 25 G HA3 -0.348 4.252 3.960 1.066 0.000 0.260 25 G C 0.904 175.639 174.900 -0.275 0.000 0.976 25 G CA 0.578 45.597 45.100 -0.135 0.000 0.655 25 G HN 0.683 nan 8.290 nan 0.000 0.533 26 M N 0.051 119.495 119.600 -0.261 0.000 2.296 26 M HA 0.202 5.321 4.480 1.066 0.000 0.265 26 M C 1.392 177.334 176.300 -0.596 0.000 1.064 26 M CA 1.939 57.033 55.300 -0.343 0.000 1.109 26 M CB 0.226 32.686 32.600 -0.233 0.000 1.396 26 M HN 0.336 nan 8.290 nan 0.000 0.430 27 S N 0.470 115.779 115.700 -0.651 0.000 2.204 27 S HA 0.331 5.441 4.470 1.066 0.000 0.147 27 S C -1.927 172.052 174.600 -1.035 0.000 1.711 27 S CA -1.295 56.283 58.200 -1.037 0.000 1.274 27 S CB 0.609 63.469 63.200 -0.566 0.000 1.257 27 S HN 0.229 nan 8.310 nan 0.000 0.404 28 P HA 0.020 nan 4.420 nan 0.000 0.234 28 P C 0.625 177.740 177.300 -0.309 0.000 1.167 28 P CA 0.442 63.209 63.100 -0.556 0.000 0.763 28 P CB -0.288 31.167 31.700 -0.408 0.000 0.835 29 W N -1.018 120.280 121.300 -0.004 0.000 3.290 29 W HA 0.447 5.746 4.660 1.065 0.000 0.287 29 W C 0.575 177.132 176.519 0.064 0.000 1.288 29 W CA -0.742 56.614 57.345 0.020 0.000 1.725 29 W CB -1.432 28.027 29.460 -0.002 0.000 1.103 29 W HN -0.156 nan 8.180 nan 0.000 0.670 30 Q N 1.963 121.788 119.800 0.042 0.000 2.311 30 Q HA 0.323 5.303 4.340 1.066 0.000 0.272 30 Q C -0.716 175.439 176.000 0.259 0.000 1.012 30 Q CA 0.272 56.169 55.803 0.156 0.000 0.891 30 Q CB 0.952 29.699 28.738 0.015 0.000 1.201 30 Q HN 0.107 nan 8.270 nan 0.000 0.391 31 V N 5.259 125.351 119.914 0.297 0.000 2.735 31 V HA 0.472 5.231 4.120 1.066 0.000 0.310 31 V C -0.354 175.911 176.094 0.284 0.000 1.061 31 V CA -0.796 61.668 62.300 0.274 0.000 0.913 31 V CB 2.063 34.018 31.823 0.220 0.000 1.005 31 V HN 0.848 nan 8.190 nan 0.000 0.428 32 M N 4.557 124.273 119.600 0.194 0.000 2.300 32 M HA 0.533 5.652 4.480 1.066 0.000 0.348 32 M C -1.095 175.228 176.300 0.037 0.000 1.151 32 M CA -0.682 54.639 55.300 0.034 0.000 1.046 32 M CB 1.744 34.252 32.600 -0.154 0.000 1.647 32 M HN 0.454 nan 8.290 nan 0.000 0.451 33 L N 3.897 125.070 121.223 -0.084 0.000 2.287 33 L HA 0.642 5.621 4.340 1.066 0.000 0.287 33 L C -1.795 174.965 176.870 -0.183 0.000 1.022 33 L CA 0.142 54.968 54.840 -0.025 0.000 0.814 33 L CB 0.572 42.628 42.059 -0.005 0.000 1.217 33 L HN 0.475 nan 8.230 nan 0.000 0.420 34 F N 3.983 123.930 119.950 -0.004 0.000 2.538 34 F HA 0.626 5.791 4.527 1.063 0.000 0.325 34 F C 0.566 176.361 175.800 -0.009 0.000 1.066 34 F CA -0.572 57.419 58.000 -0.015 0.000 0.946 34 F CB 1.689 40.673 39.000 -0.027 0.000 1.199 34 F HN 0.510 nan 8.300 nan 0.000 0.473 35 R N 0.100 120.732 120.500 0.220 0.000 2.523 35 R HA 0.427 5.407 4.340 1.066 0.000 0.223 35 R C -0.113 176.264 176.300 0.127 0.000 1.280 35 R CA -0.539 55.635 56.100 0.123 0.000 1.047 35 R CB 0.922 31.269 30.300 0.079 0.000 1.650 35 R HN 0.608 nan 8.270 nan 0.000 0.545 36 S N 1.678 117.389 115.700 0.019 0.000 2.498 36 S HA 0.164 5.274 4.470 1.066 0.000 0.281 36 S C -1.834 172.774 174.600 0.014 0.000 1.265 36 S CA -1.383 56.823 58.200 0.010 0.000 1.071 36 S CB 0.238 63.437 63.200 -0.001 0.000 0.894 36 S HN 0.397 nan 8.310 nan 0.000 0.491 37 P HA 0.092 nan 4.420 nan 0.000 0.275 37 P C -0.619 176.705 177.300 0.039 0.000 1.228 37 P CA -0.562 62.549 63.100 0.018 0.000 0.786 37 P CB 0.432 32.143 31.700 0.017 0.000 0.927 38 Q N 1.928 121.748 119.800 0.034 0.000 2.274 38 Q HA 0.004 4.984 4.340 1.066 0.000 0.280 38 Q C -0.631 175.454 176.000 0.142 0.000 1.047 38 Q CA 0.891 56.736 55.803 0.071 0.000 0.907 38 Q CB 0.279 29.014 28.738 -0.006 0.000 1.171 38 Q HN 0.572 nan 8.270 nan 0.000 0.381 39 E N 4.537 124.889 120.200 0.253 0.000 2.307 39 E HA 0.158 5.147 4.350 1.066 0.000 0.280 39 E C -1.613 175.052 176.600 0.108 0.000 0.900 39 E CA -0.737 55.768 56.400 0.176 0.000 0.790 39 E CB 1.018 30.765 29.700 0.078 0.000 1.261 39 E HN 0.570 nan 8.360 nan 0.000 0.405 40 L N 6.207 127.359 121.223 -0.118 0.000 2.433 40 L HA 0.171 5.151 4.340 1.066 0.000 0.275 40 L C -0.239 176.436 176.870 -0.324 0.000 1.128 40 L CA 0.695 55.124 54.840 -0.684 0.000 0.875 40 L CB 0.226 41.931 42.059 -0.590 0.000 1.171 40 L HN 0.839 nan 8.230 nan 0.000 0.463 41 L N 3.918 124.958 121.223 -0.305 0.000 2.200 41 L HA 0.193 5.173 4.340 1.066 0.000 0.200 41 L C 0.636 177.449 176.870 -0.095 0.000 1.072 41 L CA 0.322 55.082 54.840 -0.133 0.000 0.787 41 L CB 0.043 42.054 42.059 -0.081 0.000 0.957 41 L HN 0.634 nan 8.230 nan 0.000 0.459 42 c N -2.172 116.360 118.600 -0.112 0.000 3.272 42 c HA 0.633 5.842 4.570 1.066 0.000 0.363 42 c C 0.234 174.326 174.090 0.004 0.000 1.514 42 c CA -0.876 55.430 56.329 -0.038 0.000 1.185 42 c CB 1.011 43.490 42.510 -0.052 0.000 1.716 42 c HN 0.410 nan 8.230 nan 0.000 0.440 43 G N -0.165 108.676 108.800 0.069 0.000 2.521 43 G HA2 0.911 5.510 3.960 1.066 0.000 0.323 43 G HA3 0.911 5.510 3.960 1.066 0.000 0.323 43 G C -0.789 174.185 174.900 0.124 0.000 1.211 43 G CA 0.378 45.565 45.100 0.144 0.000 0.979 43 G HN 1.689 nan 8.290 nan 0.000 0.490 44 A N -0.931 121.991 122.820 0.170 0.000 2.483 44 A HA 0.842 5.801 4.320 1.066 0.000 0.294 44 A C -0.512 177.199 177.584 0.213 0.000 1.077 44 A CA 0.158 52.296 52.037 0.169 0.000 0.633 44 A CB 0.917 20.008 19.000 0.152 0.000 1.318 44 A HN 2.137 nan 8.150 nan 0.000 0.455 45 S N -0.754 115.077 115.700 0.219 0.000 2.546 45 S HA 0.689 5.799 4.470 1.066 0.000 0.274 45 S C -1.295 173.450 174.600 0.243 0.000 1.121 45 S CA -0.571 57.783 58.200 0.257 0.000 0.887 45 S CB 1.424 64.766 63.200 0.236 0.000 1.094 45 S HN 1.848 nan 8.310 nan 0.000 0.474 46 L N 2.955 124.343 121.223 0.273 0.000 2.265 46 L HA 0.576 5.555 4.340 1.066 0.000 0.288 46 L C 0.462 177.451 176.870 0.199 0.000 1.058 46 L CA -0.401 54.586 54.840 0.244 0.000 0.809 46 L CB 0.558 42.764 42.059 0.244 0.000 1.179 46 L HN 0.867 nan 8.230 nan 0.000 0.429 47 I N 1.099 121.785 120.570 0.193 0.000 4.139 47 I HA 0.422 5.231 4.170 1.066 0.000 0.335 47 I C 0.296 176.503 176.117 0.151 0.000 1.327 47 I CA 0.202 61.579 61.300 0.129 0.000 1.112 47 I CB 0.052 38.116 38.000 0.107 0.000 1.058 47 I HN 0.590 nan 8.210 nan 0.000 0.396 48 S N 0.389 116.238 115.700 0.248 0.000 2.655 48 S HA 0.167 5.276 4.470 1.066 0.000 0.266 48 S C -0.025 174.819 174.600 0.407 0.000 1.149 48 S CA -0.021 58.370 58.200 0.318 0.000 0.818 48 S CB 0.914 64.304 63.200 0.317 0.000 1.130 48 S HN 0.263 nan 8.310 nan 0.000 0.476 49 D N 0.243 120.865 120.400 0.370 0.000 2.350 49 D HA -0.097 5.182 4.640 1.066 0.000 0.216 49 D C 1.134 177.483 176.300 0.082 0.000 0.968 49 D CA 1.013 55.102 54.000 0.148 0.000 0.894 49 D CB -0.308 40.337 40.800 -0.259 0.000 0.909 49 D HN 0.752 nan 8.370 nan 0.000 0.520 50 R N -2.277 118.281 120.500 0.096 0.000 2.538 50 R HA 0.254 5.234 4.340 1.066 0.000 0.372 50 R C -0.862 175.307 176.300 -0.219 0.000 0.950 50 R CA -0.700 55.348 56.100 -0.087 0.000 1.168 50 R CB -0.492 29.687 30.300 -0.202 0.000 1.542 50 R HN -0.014 nan 8.270 nan 0.000 0.536 51 W N 1.001 122.351 121.300 0.083 0.000 2.702 51 W HA 0.596 5.851 4.660 0.992 0.000 0.331 51 W C -0.757 175.822 176.519 0.100 0.000 1.049 51 W CA -0.805 56.585 57.345 0.075 0.000 1.230 51 W CB 2.314 31.796 29.460 0.036 0.000 1.408 51 W HN -0.295 nan 8.180 nan 0.000 0.492 52 V N 4.391 124.533 119.914 0.380 0.000 2.656 52 V HA 0.449 5.208 4.120 1.066 0.000 0.307 52 V C -0.995 175.270 176.094 0.286 0.000 1.051 52 V CA -1.058 61.410 62.300 0.281 0.000 0.893 52 V CB 1.717 33.668 31.823 0.213 0.000 0.999 52 V HN 0.348 nan 8.190 nan 0.000 0.426 53 L N 3.934 125.301 121.223 0.239 0.000 2.317 53 L HA 0.895 5.874 4.340 1.066 0.000 0.281 53 L C -0.013 176.973 176.870 0.193 0.000 1.024 53 L CA 0.914 55.888 54.840 0.224 0.000 0.810 53 L CB 1.889 44.067 42.059 0.198 0.000 1.240 53 L HN 0.874 nan 8.230 nan 0.000 0.427 54 T N 2.648 117.307 114.554 0.176 0.000 2.671 54 T HA 0.803 5.793 4.350 1.066 0.000 0.300 54 T C -1.393 173.349 174.700 0.071 0.000 1.238 54 T CA -0.046 62.123 62.100 0.115 0.000 1.020 54 T CB 1.141 70.058 68.868 0.082 0.000 1.503 54 T HN 0.856 nan 8.240 nan 0.000 0.497 55 A N 0.582 123.392 122.820 -0.016 0.000 2.327 55 A HA 0.725 5.685 4.320 1.066 0.000 0.283 55 A C 1.468 178.945 177.584 -0.179 0.000 1.127 55 A CA 0.259 52.248 52.037 -0.080 0.000 0.810 55 A CB 0.326 19.230 19.000 -0.161 0.000 1.066 55 A HN 1.189 nan 8.150 nan 0.000 0.492 56 A N 1.136 123.796 122.820 -0.266 0.000 1.972 56 A HA -0.162 4.797 4.320 1.066 0.000 0.219 56 A C 1.766 179.107 177.584 -0.406 0.000 1.169 56 A CA 1.770 53.509 52.037 -0.495 0.000 0.635 56 A CB -0.993 17.320 19.000 -1.144 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -1.953 116.989 119.070 -0.212 0.000 2.561 57 H HA -0.040 5.156 4.556 1.066 0.000 0.278 57 H C 1.613 176.949 175.328 0.013 0.000 1.014 57 H CA 1.234 57.307 56.048 0.042 0.000 1.211 57 H CB -0.578 29.295 29.762 0.185 0.000 1.365 57 H HN 0.426 nan 8.280 nan 0.000 0.594 58 c N 1.079 119.490 118.600 -0.316 0.000 2.464 58 c HA 0.234 5.443 4.570 1.066 0.000 0.278 58 c C 1.477 175.524 174.090 -0.072 0.000 1.375 58 c CA -0.220 55.988 56.329 -0.201 0.000 1.761 58 c CB -0.551 41.829 42.510 -0.217 0.000 1.944 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N 0.398 121.580 121.223 -0.068 0.000 2.365 59 L HA 0.423 5.402 4.340 1.066 0.000 0.267 59 L C 0.723 177.578 176.870 -0.026 0.000 1.033 59 L CA -0.193 54.627 54.840 -0.033 0.000 0.802 59 L CB 0.983 43.030 42.059 -0.020 0.000 1.267 59 L HN 0.123 nan 8.230 nan 0.000 0.457 60 T N -3.403 111.148 114.554 -0.005 0.000 2.881 60 T HA 0.230 5.219 4.350 1.066 0.000 0.278 60 T C 0.745 175.441 174.700 -0.007 0.000 0.982 60 T CA -0.696 61.398 62.100 -0.010 0.000 0.989 60 T CB 1.357 70.218 68.868 -0.012 0.000 1.058 60 T HN 0.519 nan 8.240 nan 0.000 0.529 61 E N 0.865 121.055 120.200 -0.016 0.000 2.097 61 E HA -0.153 4.837 4.350 1.066 0.000 0.196 61 E C 1.867 178.464 176.600 -0.005 0.000 1.000 61 E CA 1.666 58.059 56.400 -0.012 0.000 0.804 61 E CB -0.635 29.048 29.700 -0.028 0.000 0.740 61 E HN 0.696 nan 8.360 nan 0.000 0.454 62 N N 0.591 119.286 118.700 -0.008 0.000 2.453 62 N HA -0.090 5.289 4.740 1.066 0.000 0.183 62 N C 0.528 176.039 175.510 0.001 0.000 1.041 62 N CA 1.004 54.051 53.050 -0.006 0.000 0.900 62 N CB 0.084 38.565 38.487 -0.009 0.000 0.961 62 N HN 0.159 nan 8.380 nan 0.000 0.443 63 D N -0.258 120.145 120.400 0.005 0.000 2.347 63 D HA 0.085 5.364 4.640 1.066 0.000 0.213 63 D C 0.301 176.617 176.300 0.026 0.000 0.985 63 D CA 0.490 54.497 54.000 0.012 0.000 0.879 63 D CB 0.515 41.321 40.800 0.010 0.000 0.919 63 D HN 0.252 nan 8.370 nan 0.000 0.526 64 L N 0.079 121.321 121.223 0.030 0.000 2.279 64 L HA 0.606 5.586 4.340 1.066 0.000 0.262 64 L C -0.454 176.451 176.870 0.058 0.000 1.019 64 L CA -1.053 53.820 54.840 0.054 0.000 0.823 64 L CB 2.611 44.702 42.059 0.053 0.000 1.358 64 L HN -0.187 nan 8.230 nan 0.000 0.432 65 L N 0.692 121.974 121.223 0.098 0.000 2.540 65 L HA 0.857 5.837 4.340 1.066 0.000 0.256 65 L C -1.667 175.300 176.870 0.161 0.000 1.001 65 L CA -0.742 54.152 54.840 0.091 0.000 0.843 65 L CB 2.415 44.500 42.059 0.043 0.000 1.436 65 L HN 0.462 nan 8.230 nan 0.000 0.410 66 V N 0.325 120.320 119.914 0.135 0.000 2.769 66 V HA 0.716 5.475 4.120 1.066 0.000 0.312 66 V C -0.729 175.461 176.094 0.160 0.000 1.061 66 V CA -0.717 61.691 62.300 0.179 0.000 0.931 66 V CB 1.865 33.772 31.823 0.140 0.000 1.010 66 V HN 0.930 nan 8.190 nan 0.000 0.433 67 R N 3.252 123.876 120.500 0.206 0.000 2.534 67 R HA 0.792 5.772 4.340 1.066 0.000 0.301 67 R C -1.243 175.141 176.300 0.139 0.000 0.961 67 R CA -0.580 55.602 56.100 0.136 0.000 0.871 67 R CB 2.215 32.593 30.300 0.130 0.000 1.170 67 R HN 0.780 nan 8.270 nan 0.000 0.446 68 I N 0.137 120.779 120.570 0.119 0.000 2.740 68 I HA 0.415 5.224 4.170 1.066 0.000 0.303 68 I C 0.989 177.182 176.117 0.126 0.000 1.044 68 I CA -0.544 60.843 61.300 0.146 0.000 1.064 68 I CB 2.185 40.277 38.000 0.154 0.000 1.249 68 I HN 0.886 nan 8.210 nan 0.000 0.433 69 G N 2.946 111.837 108.800 0.152 0.000 2.176 69 G HA2 -0.220 4.379 3.960 1.066 0.000 0.253 69 G HA3 -0.220 4.379 3.960 1.066 0.000 0.253 69 G C 0.191 175.159 174.900 0.114 0.000 0.979 69 G CA -0.246 44.940 45.100 0.144 0.000 0.641 69 G HN 0.572 nan 8.290 nan 0.000 0.530 70 K N -1.024 119.473 120.400 0.162 0.000 2.126 70 K HA 0.564 5.524 4.320 1.066 0.000 0.257 70 K C 0.780 177.626 176.600 0.411 0.000 1.007 70 K CA -0.030 56.361 56.287 0.174 0.000 0.928 70 K CB 1.076 33.595 32.500 0.031 0.000 1.013 70 K HN 0.362 nan 8.250 nan 0.000 0.473 71 H N -0.572 118.643 119.070 0.242 0.000 2.089 71 H HA 0.110 5.305 4.556 1.065 0.000 0.206 71 H C 0.096 175.659 175.328 0.390 0.000 0.872 71 H CA 0.158 56.380 56.048 0.290 0.000 0.979 71 H CB 0.417 30.231 29.762 0.086 0.000 1.266 71 H HN 0.449 nan 8.280 nan 0.000 0.389 72 S N 0.719 116.514 115.700 0.159 0.000 2.548 72 S HA 0.102 5.212 4.470 1.066 0.000 0.277 72 S C 1.383 175.991 174.600 0.013 0.000 1.315 72 S CA -0.370 57.874 58.200 0.073 0.000 1.050 72 S CB 0.855 64.089 63.200 0.057 0.000 0.918 72 S HN 0.552 nan 8.310 nan 0.000 0.497 73 R N 1.956 122.461 120.500 0.008 0.000 2.115 73 R HA -0.056 4.923 4.340 1.066 0.000 0.230 73 R C 1.613 177.812 176.300 -0.168 0.000 1.111 73 R CA 1.991 57.933 56.100 -0.263 0.000 0.976 73 R CB -0.355 29.927 30.300 -0.030 0.000 0.870 73 R HN 0.866 nan 8.270 nan 0.000 0.445 74 T N -2.401 112.124 114.554 -0.049 0.000 2.955 74 T HA 0.282 5.271 4.350 1.066 0.000 0.251 74 T C 0.274 174.980 174.700 0.011 0.000 1.002 74 T CA -0.632 61.461 62.100 -0.011 0.000 0.970 74 T CB 0.254 69.128 68.868 0.009 0.000 1.091 74 T HN -0.075 nan 8.240 nan 0.000 0.495 75 R N 1.365 121.875 120.500 0.017 0.000 2.410 75 R HA 0.510 5.490 4.340 1.066 0.000 0.288 75 R C -0.230 176.103 176.300 0.054 0.000 1.051 75 R CA -1.293 54.832 56.100 0.042 0.000 1.021 75 R CB -0.069 30.253 30.300 0.036 0.000 1.032 75 R HN 0.331 nan 8.270 nan 0.000 0.481 76 Y N 1.934 122.207 120.300 -0.044 0.000 2.555 76 Y HA 0.235 5.423 4.550 1.065 0.000 0.447 76 Y C 0.129 176.003 175.900 -0.045 0.000 1.389 76 Y CA 0.259 58.327 58.100 -0.054 0.000 2.017 76 Y CB 0.745 39.170 38.460 -0.057 0.000 1.787 76 Y HN 0.271 nan 8.280 nan 0.000 0.655 77 R N 1.445 121.649 120.500 -0.493 0.000 2.515 77 R HA 0.165 5.144 4.340 1.066 0.000 0.278 77 R C -0.914 175.279 176.300 -0.178 0.000 1.107 77 R CA -0.404 55.550 56.100 -0.243 0.000 0.945 77 R CB 1.125 31.410 30.300 -0.025 0.000 1.219 77 R HN 0.948 nan 8.270 nan 0.000 0.434 78 N N 1.756 120.391 118.700 -0.109 0.000 2.778 78 N HA -0.239 5.140 4.740 1.066 0.000 0.249 78 N C 0.600 176.063 175.510 -0.078 0.000 1.069 78 N CA 1.647 54.665 53.050 -0.054 0.000 0.831 78 N CB -0.659 37.816 38.487 -0.020 0.000 1.142 78 N HN 0.612 nan 8.380 nan 0.000 0.573 79 I N 0.120 120.586 120.570 -0.174 0.000 3.650 79 I HA -0.006 4.803 4.170 1.066 0.000 0.261 79 I C 0.962 177.005 176.117 -0.123 0.000 1.154 79 I CA -0.108 61.072 61.300 -0.199 0.000 1.418 79 I CB 0.136 37.856 38.000 -0.467 0.000 1.539 79 I HN 0.085 nan 8.210 nan 0.000 0.449 80 E N 2.938 123.021 120.200 -0.196 0.000 2.366 80 E HA 0.328 5.318 4.350 1.066 0.000 0.266 80 E C -0.888 175.686 176.600 -0.044 0.000 1.051 80 E CA -0.386 55.947 56.400 -0.112 0.000 0.884 80 E CB 1.089 30.687 29.700 -0.171 0.000 1.006 80 E HN -0.077 nan 8.360 nan 0.000 0.417 81 K N 2.418 122.830 120.400 0.020 0.000 2.316 81 K HA 0.500 5.459 4.320 1.066 0.000 0.251 81 K C -0.928 175.700 176.600 0.048 0.000 0.934 81 K CA -0.586 55.727 56.287 0.043 0.000 0.802 81 K CB 1.808 34.346 32.500 0.064 0.000 1.171 81 K HN 0.519 nan 8.250 nan 0.000 0.426 82 I N 0.723 121.316 120.570 0.040 0.000 2.460 82 I HA 0.448 5.257 4.170 1.066 0.000 0.298 82 I C -0.238 175.895 176.117 0.027 0.000 0.989 82 I CA -0.595 60.721 61.300 0.027 0.000 1.173 82 I CB 2.038 40.038 38.000 0.000 0.000 1.338 82 I HN 0.415 nan 8.210 nan 0.000 0.456 83 S N 6.421 122.141 115.700 0.033 0.000 2.549 83 S HA 0.662 5.772 4.470 1.066 0.000 0.280 83 S C -0.678 173.933 174.600 0.018 0.000 1.109 83 S CA -0.833 57.381 58.200 0.023 0.000 0.905 83 S CB 1.295 64.513 63.200 0.031 0.000 1.081 83 S HN 0.389 nan 8.310 nan 0.000 0.477 84 M N 3.320 122.921 119.600 0.001 0.000 2.359 84 M HA 0.492 5.611 4.480 1.066 0.000 0.322 84 M C -0.576 175.718 176.300 -0.010 0.000 1.166 84 M CA -0.509 54.789 55.300 -0.003 0.000 1.067 84 M CB 0.775 33.368 32.600 -0.013 0.000 1.523 84 M HN 0.592 nan 8.290 nan 0.000 0.467 85 L N 0.762 121.980 121.223 -0.008 0.000 2.307 85 L HA 0.323 5.302 4.340 1.066 0.000 0.282 85 L C 1.280 178.128 176.870 -0.038 0.000 1.051 85 L CA -0.242 54.586 54.840 -0.020 0.000 0.804 85 L CB 1.243 43.303 42.059 0.002 0.000 1.197 85 L HN 0.799 nan 8.230 nan 0.000 0.431 86 E N 1.830 121.992 120.200 -0.063 0.000 2.127 86 E HA 0.009 4.998 4.350 1.066 0.000 0.191 86 E C -0.002 176.562 176.600 -0.060 0.000 0.964 86 E CA 0.610 56.971 56.400 -0.065 0.000 0.832 86 E CB 0.702 30.346 29.700 -0.093 0.000 0.790 86 E HN 0.462 nan 8.360 nan 0.000 0.465 87 K N -0.009 120.355 120.400 -0.061 0.000 2.562 87 K HA 0.420 5.379 4.320 1.066 0.000 0.267 87 K C -1.835 174.722 176.600 -0.072 0.000 0.938 87 K CA -0.372 55.850 56.287 -0.107 0.000 0.840 87 K CB 1.517 33.937 32.500 -0.133 0.000 1.390 87 K HN -0.003 nan 8.250 nan 0.000 0.428 88 I N 3.761 124.230 120.570 -0.169 0.000 2.441 88 I HA 0.410 5.219 4.170 1.066 0.000 0.295 88 I C -1.050 174.982 176.117 -0.142 0.000 0.994 88 I CA -0.913 60.377 61.300 -0.016 0.000 1.144 88 I CB 1.275 39.281 38.000 0.010 0.000 1.314 88 I HN 0.534 nan 8.210 nan 0.000 0.445 89 Y N 6.172 126.617 120.300 0.243 0.000 2.332 89 Y HA 0.535 5.146 4.550 0.102 0.000 0.326 89 Y C -0.236 175.903 175.900 0.397 0.000 0.978 89 Y CA -0.547 57.742 58.100 0.316 0.000 1.205 89 Y CB 1.352 40.015 38.460 0.337 0.000 1.131 89 Y HN 0.319 nan 8.280 nan 0.000 0.462 90 I N 3.293 124.096 120.570 0.389 0.000 2.392 90 I HA 0.181 4.990 4.170 1.066 0.000 0.295 90 I C 0.342 176.533 176.117 0.123 0.000 0.985 90 I CA -0.922 60.507 61.300 0.215 0.000 1.221 90 I CB 0.822 38.888 38.000 0.109 0.000 1.366 90 I HN 0.595 nan 8.210 nan 0.000 0.467 91 H N 8.536 127.376 119.070 -0.384 0.000 3.094 91 H HA 0.011 5.220 4.556 1.088 0.000 0.320 91 H C -1.625 173.580 175.328 -0.205 0.000 1.000 91 H CA -1.025 54.555 56.048 -0.780 0.000 1.413 91 H CB 1.192 30.397 29.762 -0.928 0.000 1.405 91 H HN 0.385 nan 8.280 nan 0.000 0.586 92 P HA -0.107 nan 4.420 nan 0.000 0.222 92 P C 0.490 177.911 177.300 0.201 0.000 1.147 92 P CA 1.197 64.352 63.100 0.092 0.000 0.790 92 P CB 0.306 32.027 31.700 0.035 0.000 0.780 93 R N -1.383 119.356 120.500 0.399 0.000 2.552 93 R HA 0.135 5.114 4.340 1.066 0.000 0.314 93 R C 0.188 176.534 176.300 0.077 0.000 1.041 93 R CA -0.712 55.496 56.100 0.179 0.000 1.076 93 R CB -0.367 30.007 30.300 0.123 0.000 1.290 93 R HN 0.154 nan 8.270 nan 0.000 0.563 94 Y N 1.782 122.091 120.300 0.016 0.000 2.620 94 Y HA 0.023 5.212 4.550 1.065 0.000 0.330 94 Y C -0.169 175.744 175.900 0.022 0.000 1.186 94 Y CA -0.674 57.419 58.100 -0.012 0.000 1.467 94 Y CB 0.281 38.780 38.460 0.065 0.000 1.262 94 Y HN -0.090 nan 8.280 nan 0.000 0.550 95 N N 8.347 126.840 118.700 -0.346 0.000 2.707 95 N HA 0.072 5.452 4.740 1.066 0.000 0.235 95 N C -0.559 174.589 175.510 -0.603 0.000 1.028 95 N CA -0.764 52.007 53.050 -0.465 0.000 0.906 95 N CB -0.084 38.234 38.487 -0.282 0.000 1.131 95 N HN 0.812 nan 8.380 nan 0.000 0.509 96 W N 3.868 124.653 121.300 -0.858 0.000 3.043 96 W HA 0.228 5.523 4.660 1.059 0.000 0.435 96 W C 0.819 177.141 176.519 -0.328 0.000 0.851 96 W CA -0.591 56.380 57.345 -0.624 0.000 2.031 96 W CB -0.726 28.404 29.460 -0.551 0.000 0.919 96 W HN 0.580 nan 8.180 nan 0.000 0.796 97 E N 3.155 123.136 120.200 -0.364 0.000 2.627 97 E HA -0.398 4.591 4.350 1.066 0.000 0.249 97 E C 1.065 177.482 176.600 -0.305 0.000 1.012 97 E CA 3.391 59.617 56.400 -0.289 0.000 1.272 97 E CB -0.437 29.106 29.700 -0.262 0.000 1.200 97 E HN 0.460 nan 8.360 nan 0.000 0.495 98 N N -0.868 117.640 118.700 -0.319 0.000 2.232 98 N HA 0.060 5.439 4.740 1.066 0.000 0.240 98 N C -0.085 175.179 175.510 -0.411 0.000 1.307 98 N CA 0.190 52.982 53.050 -0.429 0.000 0.859 98 N CB 0.733 39.003 38.487 -0.362 0.000 1.260 98 N HN 0.278 nan 8.380 nan 0.000 0.501 99 L N 0.569 121.644 121.223 -0.246 0.000 4.040 99 L HA -0.199 4.780 4.340 1.066 0.000 0.410 99 L C -0.523 176.402 176.870 0.092 0.000 1.187 99 L CA 0.219 55.047 54.840 -0.021 0.000 0.956 99 L CB -2.375 39.668 42.059 -0.026 0.000 2.022 99 L HN 0.432 nan 8.230 nan 0.000 0.897 100 D N 1.252 121.645 120.400 -0.012 0.000 2.455 100 D HA 0.227 5.506 4.640 1.066 0.000 0.241 100 D C 0.886 177.224 176.300 0.063 0.000 1.138 100 D CA 0.496 54.509 54.000 0.022 0.000 0.877 100 D CB 0.352 41.120 40.800 -0.053 0.000 1.187 100 D HN 0.275 nan 8.370 nan 0.000 0.451 101 R N 1.849 122.361 120.500 0.020 0.000 3.261 101 R HA -0.200 4.780 4.340 1.066 0.000 0.257 101 R C -0.792 175.538 176.300 0.049 0.000 1.014 101 R CA 0.413 56.451 56.100 -0.102 0.000 0.681 101 R CB -1.674 28.349 30.300 -0.463 0.000 1.155 101 R HN 0.454 nan 8.270 nan 0.000 0.424 102 D N 1.486 121.975 120.400 0.148 0.000 2.545 102 D HA 0.306 5.586 4.640 1.066 0.000 0.227 102 D C -0.130 176.175 176.300 0.007 0.000 1.150 102 D CA 0.224 54.300 54.000 0.127 0.000 1.046 102 D CB 0.081 41.053 40.800 0.287 0.000 1.098 102 D HN 0.405 nan 8.370 nan 0.000 0.502 103 I N 0.825 121.334 120.570 -0.101 0.000 2.827 103 I HA 0.663 5.472 4.170 1.066 0.000 0.298 103 I C -1.807 174.300 176.117 -0.016 0.000 1.235 103 I CA -0.636 60.658 61.300 -0.008 0.000 1.021 103 I CB 1.791 39.836 38.000 0.074 0.000 1.259 103 I HN 0.240 nan 8.210 nan 0.000 0.427 104 A N 6.986 129.905 122.820 0.164 0.000 2.594 104 A HA 0.786 5.745 4.320 1.066 0.000 0.295 104 A C -2.116 175.714 177.584 0.411 0.000 1.071 104 A CA -0.514 51.706 52.037 0.306 0.000 0.685 104 A CB 1.719 20.802 19.000 0.138 0.000 1.285 104 A HN 0.623 nan 8.150 nan 0.000 0.405 105 L N 1.270 122.809 121.223 0.526 0.000 2.334 105 L HA 0.719 5.698 4.340 1.066 0.000 0.273 105 L C -0.436 176.746 176.870 0.520 0.000 1.013 105 L CA -0.377 54.740 54.840 0.462 0.000 0.816 105 L CB 1.989 44.234 42.059 0.311 0.000 1.278 105 L HN 0.760 nan 8.230 nan 0.000 0.431 106 M N 3.144 123.023 119.600 0.464 0.000 2.263 106 M HA 0.377 5.496 4.480 1.066 0.000 0.295 106 M C -0.868 175.528 176.300 0.159 0.000 1.028 106 M CA -0.508 54.976 55.300 0.306 0.000 0.921 106 M CB 2.441 35.154 32.600 0.188 0.000 1.601 106 M HN 0.353 nan 8.290 nan 0.000 0.440 107 K N 3.839 124.183 120.400 -0.094 0.000 2.227 107 K HA 0.585 5.545 4.320 1.066 0.000 0.280 107 K C -1.059 175.357 176.600 -0.307 0.000 1.041 107 K CA -0.468 55.445 56.287 -0.624 0.000 0.905 107 K CB 0.955 32.921 32.500 -0.889 0.000 1.068 107 K HN 0.704 nan 8.250 nan 0.000 0.470 108 L N 4.298 125.346 121.223 -0.292 0.000 2.439 108 L HA 0.124 5.103 4.340 1.066 0.000 0.269 108 L C 1.520 178.300 176.870 -0.150 0.000 1.179 108 L CA -0.103 54.649 54.840 -0.146 0.000 0.828 108 L CB 0.633 42.637 42.059 -0.091 0.000 1.106 108 L HN 0.762 nan 8.230 nan 0.000 0.467 109 K N 0.907 121.253 120.400 -0.090 0.000 2.211 109 K HA -0.043 4.916 4.320 1.066 0.000 0.203 109 K C -0.046 176.510 176.600 -0.075 0.000 1.050 109 K CA 1.376 57.618 56.287 -0.076 0.000 0.945 109 K CB 0.247 32.719 32.500 -0.048 0.000 0.732 109 K HN 0.414 nan 8.250 nan 0.000 0.451 110 K N -0.123 120.234 120.400 -0.072 0.000 2.542 110 K HA 0.255 5.214 4.320 1.066 0.000 0.259 110 K C -2.820 173.739 176.600 -0.068 0.000 0.932 110 K CA -2.102 54.146 56.287 -0.065 0.000 0.820 110 K CB 2.224 34.696 32.500 -0.046 0.000 1.345 110 K HN -0.193 nan 8.250 nan 0.000 0.432 111 P HA -0.025 nan 4.420 nan 0.000 0.268 111 P C -0.644 176.609 177.300 -0.078 0.000 1.205 111 P CA -0.353 62.696 63.100 -0.086 0.000 0.771 111 P CB 0.928 32.562 31.700 -0.109 0.000 0.858 112 V N 2.521 122.399 119.914 -0.059 0.000 2.617 112 V HA 0.550 5.309 4.120 1.066 0.000 0.298 112 V C 0.032 176.056 176.094 -0.116 0.000 1.048 112 V CA -0.692 61.597 62.300 -0.019 0.000 0.964 112 V CB 1.162 33.038 31.823 0.089 0.000 1.004 112 V HN 0.785 nan 8.190 nan 0.000 0.466 113 A N 5.993 128.780 122.820 -0.057 0.000 2.363 113 A HA 0.666 5.625 4.320 1.066 0.000 0.270 113 A C -0.494 177.148 177.584 0.098 0.000 1.121 113 A CA -0.336 51.646 52.037 -0.091 0.000 0.800 113 A CB 0.015 19.002 19.000 -0.021 0.000 1.052 113 A HN 0.663 nan 8.150 nan 0.000 0.493 114 F N 1.472 121.450 119.950 0.047 0.000 2.406 114 F HA 0.546 5.711 4.527 1.062 0.000 0.327 114 F C 1.290 177.135 175.800 0.074 0.000 1.153 114 F CA -0.112 57.928 58.000 0.067 0.000 1.218 114 F CB 1.072 40.110 39.000 0.063 0.000 1.215 114 F HN 0.781 nan 8.300 nan 0.000 0.570 115 S N -0.642 115.222 115.700 0.274 0.000 2.800 115 S HA 0.318 5.428 4.470 1.066 0.000 0.293 115 S C -0.005 174.573 174.600 -0.037 0.000 1.209 115 S CA -0.749 57.523 58.200 0.121 0.000 0.884 115 S CB 1.145 64.437 63.200 0.152 0.000 1.244 115 S HN 0.351 nan 8.310 nan 0.000 0.540 116 D N -0.019 120.213 120.400 -0.280 0.000 2.310 116 D HA 0.066 5.346 4.640 1.066 0.000 0.212 116 D C 0.640 176.520 176.300 -0.700 0.000 0.965 116 D CA 1.365 55.028 54.000 -0.563 0.000 0.879 116 D CB -0.257 40.039 40.800 -0.840 0.000 0.921 116 D HN 0.583 nan 8.370 nan 0.000 0.510 117 Y N -0.615 119.672 120.300 -0.021 0.000 2.445 117 Y HA 0.365 5.554 4.550 1.065 0.000 0.247 117 Y C 0.735 176.620 175.900 -0.026 0.000 1.129 117 Y CA -0.235 57.837 58.100 -0.046 0.000 1.251 117 Y CB 0.872 39.316 38.460 -0.026 0.000 1.176 117 Y HN -0.205 nan 8.280 nan 0.000 0.522 118 I N 0.315 120.957 120.570 0.120 0.000 2.478 118 I HA 0.390 5.199 4.170 1.066 0.000 0.287 118 I C -1.284 174.889 176.117 0.094 0.000 1.042 118 I CA -0.570 60.814 61.300 0.140 0.000 1.067 118 I CB 1.823 39.963 38.000 0.233 0.000 1.233 118 I HN 0.039 nan 8.210 nan 0.000 0.431 119 H N 6.944 125.926 119.070 -0.147 0.000 3.112 119 H HA 0.384 5.580 4.556 1.068 0.000 0.347 119 H C -2.972 172.279 175.328 -0.128 0.000 1.188 119 H CA -0.817 55.009 56.048 -0.370 0.000 1.240 119 H CB 3.102 32.740 29.762 -0.207 0.000 1.920 119 H HN 0.220 nan 8.280 nan 0.000 0.535 120 P HA 0.165 nan 4.420 nan 0.000 0.277 120 P C -0.733 176.621 177.300 0.091 0.000 1.240 120 P CA -0.375 62.664 63.100 -0.102 0.000 0.798 120 P CB 2.027 33.583 31.700 -0.240 0.000 0.979 121 V N 2.522 122.401 119.914 -0.059 0.000 2.837 121 V HA 0.273 5.033 4.120 1.066 0.000 0.310 121 V C -0.086 175.817 176.094 -0.318 0.000 1.059 121 V CA -0.454 61.520 62.300 -0.543 0.000 1.004 121 V CB 1.295 32.458 31.823 -1.100 0.000 1.045 121 V HN 0.700 nan 8.190 nan 0.000 0.465 122 C N 5.246 124.303 119.300 -0.406 0.000 2.459 122 C HA 0.493 5.592 4.460 1.066 0.000 0.374 122 C C 0.199 175.138 174.990 -0.085 0.000 1.241 122 C CA -0.846 57.990 59.018 -0.302 0.000 2.352 122 C CB 0.101 27.427 27.740 -0.689 0.000 2.490 122 C HN 0.725 nan 8.230 nan 0.000 0.583 123 L N 4.600 125.863 121.223 0.067 0.000 2.325 123 L HA 0.412 5.392 4.340 1.066 0.000 0.279 123 L C -1.808 175.269 176.870 0.345 0.000 1.054 123 L CA -1.302 53.646 54.840 0.181 0.000 0.804 123 L CB 1.399 43.532 42.059 0.122 0.000 1.200 123 L HN 0.469 nan 8.230 nan 0.000 0.436 124 P HA 0.100 nan 4.420 nan 0.000 0.275 124 P C -1.472 175.936 177.300 0.180 0.000 1.228 124 P CA -0.411 62.791 63.100 0.171 0.000 0.786 124 P CB 1.014 32.731 31.700 0.029 0.000 0.927 125 D N 1.915 122.311 120.400 -0.008 0.000 2.387 125 D HA 0.156 5.435 4.640 1.066 0.000 0.255 125 D C 1.059 177.184 176.300 -0.293 0.000 1.081 125 D CA -0.834 53.188 54.000 0.036 0.000 0.994 125 D CB 1.631 42.434 40.800 0.004 0.000 1.127 125 D HN 0.305 nan 8.370 nan 0.000 0.513 126 R N -0.103 120.273 120.500 -0.206 0.000 2.103 126 R HA -0.237 4.742 4.340 1.066 0.000 0.242 126 R C 1.860 177.896 176.300 -0.439 0.000 1.142 126 R CA 1.925 57.723 56.100 -0.504 0.000 0.960 126 R CB -0.127 30.171 30.300 -0.004 0.000 0.858 126 R HN 0.518 nan 8.270 nan 0.000 0.439 127 E N 0.255 120.300 120.200 -0.258 0.000 2.051 127 E HA -0.074 4.916 4.350 1.066 0.000 0.192 127 E C -0.170 176.259 176.600 -0.285 0.000 0.991 127 E CA 1.322 57.592 56.400 -0.218 0.000 0.799 127 E CB -0.204 29.410 29.700 -0.144 0.000 0.748 127 E HN 0.146 nan 8.360 nan 0.000 0.449 128 T N 1.905 116.244 114.554 -0.358 0.000 2.793 128 T HA 0.159 5.148 4.350 1.066 0.000 0.289 128 T C 0.818 175.261 174.700 -0.429 0.000 0.956 128 T CA 0.885 62.713 62.100 -0.455 0.000 1.177 128 T CB 0.151 68.574 68.868 -0.742 0.000 0.897 128 T HN 0.353 nan 8.240 nan 0.000 0.533 129 L N 0.935 122.108 121.223 -0.083 0.000 2.346 129 L HA -0.133 4.846 4.340 1.066 0.000 0.468 129 L C 0.639 177.481 176.870 -0.046 0.000 0.714 129 L CA 0.273 55.125 54.840 0.021 0.000 3.079 129 L CB -1.078 40.933 42.059 -0.079 0.000 0.758 129 L HN 0.443 nan 8.230 nan 0.000 0.731 130 L N 2.897 123.994 121.223 -0.209 0.000 2.384 130 L HA 0.296 5.275 4.340 1.066 0.000 0.258 130 L C 0.275 176.939 176.870 -0.343 0.000 1.266 130 L CA 1.153 55.794 54.840 -0.332 0.000 1.162 130 L CB -0.022 41.775 42.059 -0.436 0.000 1.375 130 L HN 0.103 nan 8.230 nan 0.000 0.420 131 Q N 2.249 121.810 119.800 -0.399 0.000 2.397 131 Q HA 0.659 5.638 4.340 1.066 0.000 0.275 131 Q C -0.316 175.416 176.000 -0.447 0.000 1.090 131 Q CA -1.008 54.493 55.803 -0.502 0.000 0.809 131 Q CB 1.947 30.202 28.738 -0.805 0.000 1.362 131 Q HN 0.534 nan 8.270 nan 0.000 0.431 132 A N 0.634 123.259 122.820 -0.325 0.000 2.565 132 A HA 0.387 5.346 4.320 1.066 0.000 0.237 132 A C 1.240 178.721 177.584 -0.171 0.000 1.053 132 A CA 1.325 53.228 52.037 -0.222 0.000 0.755 132 A CB -0.663 18.231 19.000 -0.176 0.000 0.980 132 A HN 1.098 nan 8.150 nan 0.000 0.506 133 G N 0.562 109.317 108.800 -0.076 0.000 2.299 133 G HA2 -0.237 4.363 3.960 1.066 0.000 0.237 133 G HA3 -0.237 4.363 3.960 1.066 0.000 0.237 133 G C 0.171 175.170 174.900 0.166 0.000 1.027 133 G CA 0.406 45.522 45.100 0.027 0.000 0.619 133 G HN 0.805 nan 8.290 nan 0.000 0.513 134 Y N 1.983 122.231 120.300 -0.086 0.000 2.411 134 Y HA 0.525 5.714 4.550 1.065 0.000 0.333 134 Y C 1.190 177.055 175.900 -0.058 0.000 1.186 134 Y CA -0.639 57.416 58.100 -0.076 0.000 1.381 134 Y CB 0.597 39.000 38.460 -0.095 0.000 1.273 134 Y HN 0.145 nan 8.280 nan 0.000 0.546 135 K N 1.674 122.111 120.400 0.062 0.000 2.130 135 K HA 0.639 5.598 4.320 1.066 0.000 0.268 135 K C 0.292 176.875 176.600 -0.028 0.000 0.983 135 K CA -0.549 55.744 56.287 0.010 0.000 0.893 135 K CB 1.473 33.957 32.500 -0.026 0.000 1.066 135 K HN 0.854 nan 8.250 nan 0.000 0.450 136 G N 1.107 109.828 108.800 -0.133 0.000 2.735 136 G HA2 0.516 5.116 3.960 1.066 0.000 0.301 136 G HA3 0.516 5.116 3.960 1.066 0.000 0.301 136 G C -1.350 173.156 174.900 -0.656 0.000 1.279 136 G CA -0.651 44.100 45.100 -0.581 0.000 1.019 136 G HN 0.534 nan 8.290 nan 0.000 0.497 137 R N -0.449 119.668 120.500 -0.638 0.000 2.534 137 R HA 0.632 5.611 4.340 1.066 0.000 0.301 137 R C -1.581 174.521 176.300 -0.330 0.000 0.961 137 R CA -0.431 55.477 56.100 -0.321 0.000 0.871 137 R CB 2.040 32.312 30.300 -0.047 0.000 1.170 137 R HN 0.320 nan 8.270 nan 0.000 0.446 138 V N 3.037 122.851 119.914 -0.166 0.000 2.628 138 V HA 0.559 5.318 4.120 1.066 0.000 0.306 138 V C -0.285 175.805 176.094 -0.008 0.000 1.045 138 V CA -0.604 61.690 62.300 -0.009 0.000 0.905 138 V CB 2.066 33.980 31.823 0.152 0.000 0.997 138 V HN 1.019 nan 8.190 nan 0.000 0.436 139 T N 0.229 114.782 114.554 -0.001 0.000 2.903 139 T HA 0.955 5.945 4.350 1.066 0.000 0.299 139 T C -0.229 174.398 174.700 -0.121 0.000 1.093 139 T CA -0.357 61.682 62.100 -0.101 0.000 1.002 139 T CB 2.128 70.901 68.868 -0.159 0.000 1.127 139 T HN 1.443 nan 8.240 nan 0.000 0.488 140 G N -0.327 108.314 108.800 -0.264 0.000 2.328 140 G HA2 0.409 5.009 3.960 1.066 0.000 0.295 140 G HA3 0.409 5.009 3.960 1.066 0.000 0.295 140 G C -1.370 173.351 174.900 -0.297 0.000 1.413 140 G CA -0.849 44.115 45.100 -0.225 0.000 0.817 140 G HN 0.671 nan 8.290 nan 0.000 0.546 141 W N 1.175 122.468 121.300 -0.011 0.000 2.926 141 W HA 0.386 5.684 4.660 1.063 0.000 0.419 141 W C 1.042 177.551 176.519 -0.017 0.000 0.993 141 W CA -0.136 57.193 57.345 -0.026 0.000 2.025 141 W CB 0.967 30.401 29.460 -0.043 0.000 1.152 141 W HN 0.817 nan 8.180 nan 0.000 0.659 142 G N 1.332 110.231 108.800 0.164 0.000 2.611 142 G HA2 0.004 4.603 3.960 1.066 0.000 0.273 142 G HA3 0.004 4.603 3.960 1.066 0.000 0.273 142 G C 0.279 175.232 174.900 0.089 0.000 1.305 142 G CA -0.497 44.672 45.100 0.115 0.000 1.010 142 G HN -0.098 nan 8.290 nan 0.000 0.509 143 N N -0.571 118.173 118.700 0.073 0.000 2.356 143 N HA -0.035 5.345 4.740 1.066 0.000 0.252 143 N C 1.314 176.856 175.510 0.053 0.000 1.241 143 N CA 0.008 53.094 53.050 0.060 0.000 0.861 143 N CB 1.089 39.609 38.487 0.054 0.000 1.075 143 N HN 0.334 nan 8.380 nan 0.000 0.461 144 L N 0.788 122.038 121.223 0.046 0.000 2.418 144 L HA 0.024 5.003 4.340 1.066 0.000 0.218 144 L C 0.570 177.461 176.870 0.036 0.000 1.125 144 L CA 0.803 55.666 54.840 0.038 0.000 0.835 144 L CB -0.097 41.982 42.059 0.033 0.000 0.953 144 L HN 0.591 nan 8.230 nan 0.000 0.454 145 K N -1.224 119.198 120.400 0.037 0.000 2.555 145 K HA 0.335 5.294 4.320 1.066 0.000 0.279 145 K C -0.958 175.664 176.600 0.036 0.000 0.986 145 K CA -0.858 55.450 56.287 0.034 0.000 0.880 145 K CB 1.492 34.009 32.500 0.028 0.000 1.474 145 K HN -0.254 nan 8.250 nan 0.000 0.433 146 E N 0.931 121.152 120.200 0.035 0.000 2.366 146 E HA 0.071 5.061 4.350 1.066 0.000 0.266 146 E C -0.913 175.705 176.600 0.031 0.000 1.015 146 E CA 0.636 57.057 56.400 0.035 0.000 0.906 146 E CB 0.922 30.642 29.700 0.033 0.000 0.979 146 E HN 0.517 nan 8.360 nan 0.000 0.443 151 Q N 1.509 121.336 119.800 0.045 0.000 2.377 151 Q HA 0.650 5.630 4.340 1.066 0.000 0.271 151 Q C -2.574 173.464 176.000 0.065 0.000 1.077 151 Q CA -2.133 53.706 55.803 0.061 0.000 0.820 151 Q CB 3.078 31.853 28.738 0.061 0.000 1.347 151 Q HN 0.249 nan 8.270 nan 0.000 0.444 152 P HA 0.094 nan 4.420 nan 0.000 0.276 152 P C -0.356 177.003 177.300 0.098 0.000 1.244 152 P CA -0.185 62.961 63.100 0.077 0.000 0.801 152 P CB 1.557 33.295 31.700 0.064 0.000 1.006 153 S N 0.761 116.500 115.700 0.065 0.000 2.446 153 S HA 0.076 5.186 4.470 1.066 0.000 0.225 153 S C 1.051 175.694 174.600 0.071 0.000 1.016 153 S CA 0.600 58.837 58.200 0.062 0.000 0.943 153 S CB -0.812 62.413 63.200 0.040 0.000 0.786 153 S HN 0.513 nan 8.310 nan 0.000 0.508 154 V N -1.502 118.429 119.914 0.028 0.000 3.102 154 V HA 0.723 5.483 4.120 1.066 0.000 0.312 154 V C -0.271 175.729 176.094 -0.157 0.000 1.135 154 V CA -1.641 60.596 62.300 -0.105 0.000 1.022 154 V CB 1.189 32.771 31.823 -0.402 0.000 1.056 154 V HN 0.273 nan 8.190 nan 0.000 0.436 155 L N 2.715 123.705 121.223 -0.388 0.000 2.559 155 L HA 0.247 5.227 4.340 1.066 0.000 0.282 155 L C 0.198 176.792 176.870 -0.459 0.000 1.232 155 L CA 1.236 55.566 54.840 -0.850 0.000 0.885 155 L CB -0.096 41.441 42.059 -0.871 0.000 1.131 155 L HN 0.856 nan 8.230 nan 0.000 0.498 156 Q N 3.896 123.446 119.800 -0.417 0.000 2.257 156 Q HA 0.621 5.600 4.340 1.066 0.000 0.262 156 Q C -1.115 174.771 176.000 -0.190 0.000 0.997 156 Q CA -0.587 55.088 55.803 -0.214 0.000 0.873 156 Q CB 2.359 31.020 28.738 -0.129 0.000 1.312 156 Q HN 0.586 nan 8.270 nan 0.000 0.450 157 V N 1.021 120.868 119.914 -0.111 0.000 2.841 157 V HA 0.774 5.533 4.120 1.066 0.000 0.310 157 V C -1.565 174.512 176.094 -0.029 0.000 1.090 157 V CA -0.660 61.590 62.300 -0.084 0.000 0.930 157 V CB 2.321 34.087 31.823 -0.094 0.000 1.014 157 V HN 0.537 nan 8.190 nan 0.000 0.425 158 V N 5.828 125.737 119.914 -0.008 0.000 2.932 158 V HA 0.659 5.418 4.120 1.066 0.000 0.307 158 V C -1.316 174.795 176.094 0.028 0.000 1.147 158 V CA -0.680 61.644 62.300 0.040 0.000 0.951 158 V CB 2.678 34.549 31.823 0.081 0.000 1.031 158 V HN 0.998 nan 8.190 nan 0.000 0.426 159 N N 5.857 124.598 118.700 0.069 0.000 2.421 159 N HA 0.725 6.104 4.740 1.066 0.000 0.285 159 N C -1.187 174.359 175.510 0.060 0.000 1.027 159 N CA -0.186 52.883 53.050 0.032 0.000 0.918 159 N CB 1.852 40.379 38.487 0.066 0.000 1.152 159 N HN 0.593 nan 8.380 nan 0.000 0.485 160 L N 2.339 123.517 121.223 -0.074 0.000 2.422 160 L HA 0.567 5.547 4.340 1.066 0.000 0.264 160 L C -2.429 174.327 176.870 -0.190 0.000 0.984 160 L CA -1.937 52.778 54.840 -0.208 0.000 0.819 160 L CB 3.049 45.097 42.059 -0.019 0.000 1.330 160 L HN 0.260 nan 8.230 nan 0.000 0.410 161 P HA 0.261 nan 4.420 nan 0.000 0.285 161 P C -0.481 176.758 177.300 -0.101 0.000 1.259 161 P CA -0.259 62.722 63.100 -0.198 0.000 0.794 161 P CB 1.260 32.792 31.700 -0.279 0.000 0.940 162 I N 2.515 123.058 120.570 -0.044 0.000 2.648 162 I HA 0.042 4.851 4.170 1.066 0.000 0.284 162 I C 0.657 176.667 176.117 -0.177 0.000 1.153 162 I CA -0.018 61.206 61.300 -0.128 0.000 1.426 162 I CB 0.559 38.431 38.000 -0.214 0.000 1.381 162 I HN 0.076 nan 8.210 nan 0.000 0.571 163 V N 5.690 125.462 119.914 -0.238 0.000 2.532 163 V HA 0.186 4.946 4.120 1.066 0.000 0.295 163 V C -0.046 175.894 176.094 -0.257 0.000 1.041 163 V CA -0.899 61.211 62.300 -0.318 0.000 0.926 163 V CB 1.615 33.057 31.823 -0.634 0.000 0.992 163 V HN 0.634 nan 8.190 nan 0.000 0.457 164 E N 3.070 123.143 120.200 -0.212 0.000 2.452 164 E HA 0.056 5.046 4.350 1.066 0.000 0.261 164 E C 1.192 177.716 176.600 -0.127 0.000 0.987 164 E CA 0.155 56.467 56.400 -0.146 0.000 0.926 164 E CB 0.273 29.908 29.700 -0.108 0.000 0.934 164 E HN 0.369 nan 8.360 nan 0.000 0.452 165 R N 3.592 124.048 120.500 -0.073 0.000 2.113 165 R HA -0.170 4.809 4.340 1.066 0.000 0.244 165 R C -0.779 175.523 176.300 0.002 0.000 1.142 165 R CA 1.801 57.889 56.100 -0.020 0.000 0.953 165 R CB -1.447 28.860 30.300 0.013 0.000 0.860 165 R HN 0.485 nan 8.270 nan 0.000 0.438 166 P HA -0.074 nan 4.420 nan 0.000 0.218 166 P C 1.502 178.815 177.300 0.021 0.000 1.149 166 P CA 0.897 64.007 63.100 0.017 0.000 0.817 166 P CB 0.042 31.746 31.700 0.007 0.000 0.785 167 V N -0.772 119.128 119.914 -0.023 0.000 2.358 167 V HA -0.261 4.499 4.120 1.066 0.000 0.246 167 V C 2.494 178.587 176.094 -0.001 0.000 1.047 167 V CA 1.882 64.167 62.300 -0.025 0.000 1.035 167 V CB -1.459 30.295 31.823 -0.116 0.000 0.658 167 V HN 0.205 nan 8.190 nan 0.000 0.452 168 c N -0.139 118.417 118.600 -0.075 0.000 2.413 168 c HA -0.195 5.014 4.570 1.066 0.000 0.276 168 c C 2.802 177.057 174.090 0.275 0.000 1.236 168 c CA 1.574 57.933 56.329 0.049 0.000 1.735 168 c CB -0.924 41.579 42.510 -0.011 0.000 2.031 168 c HN 0.608 nan 8.230 nan 0.000 0.474 169 K N 0.764 121.276 120.400 0.188 0.000 2.057 169 K HA -0.174 4.786 4.320 1.066 0.000 0.207 169 K C 1.285 177.980 176.600 0.158 0.000 1.049 169 K CA 1.906 58.300 56.287 0.179 0.000 0.931 169 K CB -0.236 32.334 32.500 0.118 0.000 0.714 169 K HN 0.407 nan 8.250 nan 0.000 0.440 170 D N 0.059 120.540 120.400 0.134 0.000 2.348 170 D HA -0.080 5.199 4.640 1.066 0.000 0.216 170 D C 1.637 178.030 176.300 0.155 0.000 0.970 170 D CA 0.989 55.062 54.000 0.121 0.000 0.889 170 D CB 0.177 41.035 40.800 0.096 0.000 0.912 170 D HN 0.327 nan 8.370 nan 0.000 0.524 171 S N -1.285 114.552 115.700 0.227 0.000 2.562 171 S HA 0.039 5.148 4.470 1.066 0.000 0.221 171 S C 0.906 175.639 174.600 0.221 0.000 0.975 171 S CA -0.012 58.342 58.200 0.258 0.000 0.918 171 S CB 0.358 63.818 63.200 0.434 0.000 0.772 171 S HN 0.095 nan 8.310 nan 0.000 0.531 172 T N -0.147 114.530 114.554 0.204 0.000 2.889 172 T HA 0.478 5.468 4.350 1.066 0.000 0.315 172 T C -0.097 174.664 174.700 0.102 0.000 1.291 172 T CA -0.815 61.383 62.100 0.164 0.000 1.028 172 T CB 1.584 70.584 68.868 0.220 0.000 1.235 172 T HN 0.125 nan 8.240 nan 0.000 0.491 173 R N 1.608 122.142 120.500 0.056 0.000 2.246 173 R HA 0.352 5.332 4.340 1.066 0.000 0.199 173 R C 0.590 176.875 176.300 -0.025 0.000 0.984 173 R CA 0.135 56.245 56.100 0.016 0.000 1.015 173 R CB -0.014 30.286 30.300 -0.000 0.000 0.930 173 R HN 0.539 nan 8.270 nan 0.000 0.475 174 I N 1.972 122.511 120.570 -0.052 0.000 2.648 174 I HA -0.042 4.767 4.170 1.066 0.000 0.284 174 I C 0.790 176.835 176.117 -0.120 0.000 1.153 174 I CA -0.021 61.172 61.300 -0.178 0.000 1.426 174 I CB 0.432 38.179 38.000 -0.422 0.000 1.381 174 I HN 0.008 nan 8.210 nan 0.000 0.571 175 R N 7.471 127.885 120.500 -0.144 0.000 2.351 175 R HA 0.249 5.228 4.340 1.066 0.000 0.318 175 R C -0.320 175.964 176.300 -0.027 0.000 1.055 175 R CA -0.268 55.790 56.100 -0.071 0.000 0.968 175 R CB 0.188 30.438 30.300 -0.083 0.000 0.974 175 R HN 0.617 nan 8.270 nan 0.000 0.439 176 I N 1.413 122.024 120.570 0.070 0.000 2.577 176 I HA 0.526 5.336 4.170 1.066 0.000 0.300 176 I C -0.094 176.099 176.117 0.127 0.000 0.990 176 I CA -0.571 60.830 61.300 0.168 0.000 1.283 176 I CB 1.996 40.166 38.000 0.282 0.000 1.411 176 I HN 0.630 nan 8.210 nan 0.000 0.515 177 T N -0.255 114.389 114.554 0.151 0.000 2.888 177 T HA 0.344 5.334 4.350 1.066 0.000 0.288 177 T C 0.419 175.193 174.700 0.123 0.000 1.063 177 T CA -0.654 61.505 62.100 0.099 0.000 1.010 177 T CB 1.614 70.517 68.868 0.058 0.000 1.214 177 T HN 0.637 nan 8.240 nan 0.000 0.533 178 D N 0.606 121.049 120.400 0.072 0.000 2.350 178 D HA -0.054 5.226 4.640 1.066 0.000 0.216 178 D C 0.931 177.262 176.300 0.052 0.000 0.968 178 D CA 0.621 54.655 54.000 0.056 0.000 0.894 178 D CB -0.063 40.736 40.800 -0.002 0.000 0.909 178 D HN 0.457 nan 8.370 nan 0.000 0.520 179 N N 0.143 118.890 118.700 0.078 0.000 2.370 179 N HA 0.070 5.450 4.740 1.066 0.000 0.198 179 N C 0.350 176.006 175.510 0.243 0.000 1.156 179 N CA 0.279 53.392 53.050 0.106 0.000 0.839 179 N CB 0.525 39.036 38.487 0.039 0.000 0.989 179 N HN 0.311 nan 8.380 nan 0.000 0.468 180 M N -0.035 119.741 119.600 0.293 0.000 2.619 180 M HA 0.506 5.626 4.480 1.066 0.000 0.297 180 M C -1.117 175.396 176.300 0.356 0.000 1.229 180 M CA -1.085 54.394 55.300 0.298 0.000 0.860 180 M CB 2.497 35.316 32.600 0.365 0.000 1.741 180 M HN -0.078 nan 8.290 nan 0.000 0.462 181 F N -0.248 119.760 119.950 0.097 0.000 2.662 181 F HA 0.885 6.051 4.527 1.064 0.000 0.312 181 F C -1.072 174.556 175.800 -0.287 0.000 1.113 181 F CA -1.463 56.483 58.000 -0.090 0.000 0.951 181 F CB 0.858 39.733 39.000 -0.208 0.000 1.344 181 F HN 0.884 nan 8.300 nan 0.000 0.462 182 c N 1.772 120.211 118.600 -0.268 0.000 2.667 182 c HA 1.034 6.243 4.570 1.066 0.000 0.323 182 c C -0.566 173.365 174.090 -0.265 0.000 1.214 182 c CA -0.017 55.929 56.329 -0.638 0.000 1.721 182 c CB 0.814 42.463 42.510 -1.435 0.000 2.275 182 c HN 1.611 nan 8.230 nan 0.000 0.491 183 A N 1.576 124.310 122.820 -0.144 0.000 2.520 183 A HA 0.798 5.757 4.320 1.066 0.000 0.298 183 A C -1.105 176.550 177.584 0.118 0.000 1.051 183 A CA -0.399 51.617 52.037 -0.036 0.000 0.690 183 A CB 0.676 19.662 19.000 -0.024 0.000 1.281 183 A HN 0.812 nan 8.150 nan 0.000 0.402 184 F N 0.887 120.951 119.950 0.190 0.000 2.406 184 F HA 0.353 5.520 4.527 1.066 0.000 0.327 184 F C 1.637 177.544 175.800 0.178 0.000 1.153 184 F CA 0.192 58.284 58.000 0.152 0.000 1.218 184 F CB 1.198 40.250 39.000 0.088 0.000 1.215 184 F HN 0.676 nan 8.300 nan 0.000 0.570 185 K N 0.473 121.093 120.400 0.366 0.000 2.356 185 K HA 0.059 5.018 4.320 1.066 0.000 0.195 185 K C -0.024 176.670 176.600 0.156 0.000 1.037 185 K CA 0.033 56.474 56.287 0.257 0.000 1.014 185 K CB 0.040 32.676 32.500 0.227 0.000 0.815 185 K HN 0.501 nan 8.250 nan 0.000 0.507 186 K N 1.255 121.409 120.400 -0.409 0.000 5.365 186 K HA -0.259 4.700 4.320 1.066 0.000 0.564 186 K C -0.230 175.982 176.600 -0.647 0.000 2.545 186 K CA 1.104 56.961 56.287 -0.717 0.000 1.976 186 K CB -0.043 31.601 32.500 -1.428 0.000 1.595 186 K HN 0.220 nan 8.250 nan 0.000 0.346 187 R N -0.314 119.976 120.500 -0.351 0.000 3.003 187 R HA 0.789 5.768 4.340 1.066 0.000 0.251 187 R C -0.351 176.049 176.300 0.167 0.000 1.265 187 R CA -0.768 55.330 56.100 -0.005 0.000 1.026 187 R CB 2.093 32.394 30.300 0.001 0.000 1.307 187 R HN 0.846 nan 8.270 nan 0.000 0.475 188 G N 0.677 109.593 108.800 0.193 0.000 2.379 188 G HA2 0.265 4.864 3.960 1.066 0.000 0.609 188 G HA3 0.265 4.864 3.960 1.066 0.000 0.609 188 G C -2.039 172.976 174.900 0.193 0.000 1.484 188 G CA -0.615 44.600 45.100 0.190 0.000 0.921 188 G HN 0.566 nan 8.290 nan 0.000 0.658 189 D N -0.746 119.744 120.400 0.149 0.000 2.694 189 D HA 0.746 6.026 4.640 1.066 0.000 0.260 189 D C 0.311 176.692 176.300 0.134 0.000 1.250 189 D CA 0.677 54.767 54.000 0.150 0.000 0.763 189 D CB 1.634 42.501 40.800 0.112 0.000 1.311 189 D HN 1.213 nan 8.370 nan 0.000 0.420 190 A N 0.152 123.063 122.820 0.152 0.000 2.246 190 A HA 0.758 5.718 4.320 1.066 0.000 0.291 190 A C 0.032 177.667 177.584 0.084 0.000 1.103 190 A CA -0.159 51.952 52.037 0.123 0.000 0.844 190 A CB 0.770 19.853 19.000 0.138 0.000 1.136 190 A HN 0.674 nan 8.150 nan 0.000 0.500 191 c N -1.541 117.106 118.600 0.078 0.000 3.292 191 c HA 0.604 5.814 4.570 1.066 0.000 0.369 191 c C -0.786 173.353 174.090 0.081 0.000 1.664 191 c CA -0.502 55.871 56.329 0.073 0.000 1.204 191 c CB 0.606 43.156 42.510 0.066 0.000 1.978 191 c HN 0.978 nan 8.230 nan 0.000 0.435 192 E N 0.357 120.604 120.200 0.079 0.000 2.452 192 E HA 0.416 5.405 4.350 1.066 0.000 0.261 192 E C 0.914 177.566 176.600 0.087 0.000 0.987 192 E CA 1.975 58.428 56.400 0.089 0.000 0.926 192 E CB 0.188 29.933 29.700 0.074 0.000 0.934 192 E HN 1.280 nan 8.360 nan 0.000 0.452 193 G N 3.266 112.125 108.800 0.099 0.000 2.254 193 G HA2 -0.263 4.336 3.960 1.066 0.000 0.225 193 G HA3 -0.263 4.336 3.960 1.066 0.000 0.225 193 G C 0.756 175.714 174.900 0.096 0.000 1.003 193 G CA 0.167 45.317 45.100 0.083 0.000 0.622 193 G HN 0.569 nan 8.290 nan 0.000 0.507 194 D N 1.143 121.605 120.400 0.103 0.000 2.348 194 D HA 0.202 5.481 4.640 1.066 0.000 0.211 194 D C 1.333 177.697 176.300 0.107 0.000 0.998 194 D CA 0.665 54.728 54.000 0.106 0.000 0.873 194 D CB 0.153 41.012 40.800 0.099 0.000 0.925 194 D HN 0.353 nan 8.370 nan 0.000 0.524 195 S N -0.582 115.183 115.700 0.108 0.000 2.561 195 S HA 0.250 5.360 4.470 1.066 0.000 0.294 195 S C 1.568 176.181 174.600 0.023 0.000 1.294 195 S CA 0.926 59.178 58.200 0.087 0.000 1.055 195 S CB 0.887 64.140 63.200 0.089 0.000 0.819 195 S HN 0.491 nan 8.310 nan 0.000 0.503 196 G N 2.192 111.011 108.800 0.031 0.000 2.253 196 G HA2 -0.201 4.399 3.960 1.066 0.000 0.251 196 G HA3 -0.201 4.399 3.960 1.066 0.000 0.251 196 G C 0.457 175.430 174.900 0.122 0.000 0.998 196 G CA 0.020 45.148 45.100 0.047 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 1.144 110.028 108.800 0.140 0.000 2.636 197 G HA2 0.538 5.138 3.960 1.066 0.000 0.246 197 G HA3 0.538 5.138 3.960 1.066 0.000 0.246 197 G C -1.916 173.115 174.900 0.218 0.000 1.216 197 G CA -0.021 45.182 45.100 0.172 0.000 0.854 197 G HN 0.409 nan 8.290 nan 0.000 0.572 198 P HA 0.299 nan 4.420 nan 0.000 0.292 198 P C -1.382 176.084 177.300 0.276 0.000 1.283 198 P CA -0.619 62.633 63.100 0.253 0.000 0.835 198 P CB 1.525 33.355 31.700 0.217 0.000 1.017 199 F N 4.954 125.006 119.950 0.169 0.000 2.361 199 F HA 0.379 5.545 4.527 1.064 0.000 0.364 199 F C -0.411 175.461 175.800 0.121 0.000 1.120 199 F CA -0.536 57.522 58.000 0.096 0.000 1.102 199 F CB 0.619 39.612 39.000 -0.012 0.000 1.183 199 F HN 0.159 nan 8.300 nan 0.000 0.476 200 V N 4.478 124.371 119.914 -0.034 0.000 2.919 200 V HA 0.713 5.472 4.120 1.066 0.000 0.316 200 V C -0.676 175.489 176.094 0.120 0.000 1.077 200 V CA -0.959 61.416 62.300 0.126 0.000 0.977 200 V CB 2.087 34.025 31.823 0.190 0.000 1.039 200 V HN 0.791 nan 8.190 nan 0.000 0.441 201 M N 2.634 122.359 119.600 0.209 0.000 2.446 201 M HA 0.530 5.649 4.480 1.066 0.000 0.294 201 M C -0.905 175.317 176.300 -0.130 0.000 1.158 201 M CA -0.553 54.782 55.300 0.059 0.000 0.899 201 M CB 2.715 35.337 32.600 0.038 0.000 1.687 201 M HN 0.809 nan 8.290 nan 0.000 0.455 202 K N 1.332 121.390 120.400 -0.571 0.000 2.234 202 K HA 0.383 5.342 4.320 1.066 0.000 0.277 202 K C 0.194 176.525 176.600 -0.448 0.000 1.038 202 K CA -0.153 55.549 56.287 -0.975 0.000 0.888 202 K CB 1.581 33.083 32.500 -1.665 0.000 1.091 202 K HN 0.748 nan 8.250 nan 0.000 0.467 203 S N 3.685 119.241 115.700 -0.240 0.000 2.163 203 S HA -0.151 4.958 4.470 1.066 0.000 0.151 203 S C 0.781 175.279 174.600 -0.170 0.000 1.382 203 S CA 1.164 59.283 58.200 -0.134 0.000 2.383 203 S CB -0.429 62.791 63.200 0.033 0.000 0.325 203 S HN 1.034 nan 8.310 nan 0.000 0.349 204 N N 0.636 119.324 118.700 -0.021 0.000 2.300 204 N HA -0.380 4.999 4.740 1.066 0.000 0.235 204 N C 0.128 175.626 175.510 -0.020 0.000 1.305 204 N CA 1.215 54.264 53.050 -0.002 0.000 0.781 204 N CB -1.484 37.026 38.487 0.038 0.000 1.217 204 N HN 0.658 nan 8.380 nan 0.000 0.603 205 N N -1.332 117.330 118.700 -0.063 0.000 2.753 205 N HA -0.188 5.191 4.740 1.066 0.000 0.251 205 N C -0.895 174.532 175.510 -0.138 0.000 1.097 205 N CA 1.418 54.401 53.050 -0.110 0.000 0.786 205 N CB -0.530 37.920 38.487 -0.061 0.000 1.137 205 N HN 0.567 nan 8.380 nan 0.000 0.566 206 R N -0.977 119.453 120.500 -0.118 0.000 2.536 206 R HA 0.390 5.370 4.340 1.066 0.000 0.279 206 R C -0.510 175.597 176.300 -0.323 0.000 1.001 206 R CA -0.538 55.458 56.100 -0.173 0.000 1.027 206 R CB 0.643 30.799 30.300 -0.239 0.000 1.096 206 R HN 0.105 nan 8.270 nan 0.000 0.502 207 W N 1.627 122.765 121.300 -0.271 0.000 2.351 207 W HA 0.280 5.578 4.660 1.064 0.000 0.311 207 W C -0.515 175.648 176.519 -0.593 0.000 1.168 207 W CA 0.040 57.202 57.345 -0.306 0.000 1.200 207 W CB 0.559 29.808 29.460 -0.351 0.000 1.221 207 W HN 0.397 nan 8.180 nan 0.000 0.519 208 Y N 1.300 121.578 120.300 -0.037 0.000 2.409 208 Y HA 0.224 5.412 4.550 1.064 0.000 0.343 208 Y C 0.137 176.015 175.900 -0.036 0.000 0.973 208 Y CA -1.338 56.721 58.100 -0.069 0.000 1.064 208 Y CB 1.844 40.273 38.460 -0.052 0.000 1.207 208 Y HN 0.305 nan 8.280 nan 0.000 0.452 209 Q N 3.492 123.345 119.800 0.089 0.000 2.337 209 Q HA 0.222 5.201 4.340 1.066 0.000 0.255 209 Q C -0.105 176.030 176.000 0.226 0.000 0.997 209 Q CA -0.389 55.488 55.803 0.123 0.000 0.925 209 Q CB 0.657 29.430 28.738 0.058 0.000 1.212 209 Q HN 0.768 nan 8.270 nan 0.000 0.436 210 M N 2.072 121.846 119.600 0.291 0.000 2.534 210 M HA 0.310 5.429 4.480 1.066 0.000 0.263 210 M C 0.683 177.207 176.300 0.372 0.000 1.152 210 M CA 0.483 55.933 55.300 0.250 0.000 1.145 210 M CB 0.308 32.988 32.600 0.132 0.000 1.333 210 M HN 0.573 nan 8.290 nan 0.000 0.477 211 G N 0.418 109.507 108.800 0.481 0.000 2.694 211 G HA2 0.748 5.347 3.960 1.066 0.000 0.290 211 G HA3 0.748 5.347 3.960 1.066 0.000 0.290 211 G C -1.495 173.629 174.900 0.373 0.000 1.386 211 G CA -0.581 44.778 45.100 0.431 0.000 0.872 211 G HN 0.121 nan 8.290 nan 0.000 0.475 212 I N 0.581 121.330 120.570 0.298 0.000 2.466 212 I HA 0.257 5.067 4.170 1.066 0.000 0.289 212 I C 0.000 176.253 176.117 0.227 0.000 1.026 212 I CA -1.059 60.400 61.300 0.265 0.000 1.078 212 I CB 2.354 40.470 38.000 0.193 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 5.018 125.068 119.914 0.227 0.000 2.509 213 V HA -0.059 4.700 4.120 1.066 0.000 0.297 213 V C 0.918 177.012 176.094 -0.000 0.000 1.014 213 V CA 0.895 63.189 62.300 -0.009 0.000 1.127 213 V CB 0.832 32.707 31.823 0.087 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.125 120.758 115.700 -0.111 0.000 2.979 214 S HA 0.321 5.430 4.470 1.066 0.000 0.243 214 S C -0.018 174.771 174.600 0.315 0.000 1.036 214 S CA 0.006 58.321 58.200 0.191 0.000 0.846 214 S CB 0.492 63.836 63.200 0.239 0.000 0.806 214 S HN 0.877 nan 8.310 nan 0.000 0.568 215 W N -0.323 120.944 121.300 -0.055 0.000 2.959 215 W HA 0.629 5.926 4.660 1.063 0.000 0.358 215 W C -0.466 176.061 176.519 0.013 0.000 1.228 215 W CA -0.520 56.796 57.345 -0.047 0.000 1.183 215 W CB 0.299 29.706 29.460 -0.089 0.000 1.467 215 W HN 0.470 nan 8.180 nan 0.000 0.578 216 G N 0.199 109.234 108.800 0.392 0.000 2.441 216 G HA2 0.483 5.083 3.960 1.066 0.000 0.294 216 G HA3 0.483 5.083 3.960 1.066 0.000 0.294 216 G C -2.102 172.970 174.900 0.287 0.000 1.393 216 G CA -0.831 44.423 45.100 0.258 0.000 0.796 216 G HN 0.529 nan 8.290 nan 0.000 0.494 220 c N 0.665 119.294 118.600 0.047 0.000 3.370 220 c HA 0.787 5.996 4.570 1.066 0.000 0.190 220 c C 0.100 174.215 174.090 0.042 0.000 1.647 220 c CA -0.608 55.751 56.329 0.050 0.000 1.277 220 c CB -1.397 41.145 42.510 0.053 0.000 2.037 220 c HN 0.625 nan 8.230 nan 0.000 0.537 221 R N 0.751 121.250 120.500 -0.002 0.000 4.287 221 R HA 0.131 5.110 4.340 1.066 0.000 0.240 221 R C -1.387 174.880 176.300 -0.056 0.000 1.008 221 R CA -0.654 55.436 56.100 -0.016 0.000 1.248 221 R CB 0.856 31.150 30.300 -0.010 0.000 1.227 221 R HN 0.208 nan 8.270 nan 0.000 0.590 222 K N 0.914 121.290 120.400 -0.040 0.000 2.436 222 K HA 0.183 5.143 4.320 1.066 0.000 0.275 222 K C 1.164 177.706 176.600 -0.097 0.000 0.999 222 K CA 1.334 57.586 56.287 -0.058 0.000 0.980 222 K CB 0.985 33.475 32.500 -0.016 0.000 0.919 222 K HN 0.944 nan 8.250 nan 0.000 0.484 223 G N 1.789 110.484 108.800 -0.174 0.000 2.234 223 G HA2 -0.201 4.399 3.960 1.066 0.000 0.235 223 G HA3 -0.201 4.399 3.960 1.066 0.000 0.235 223 G C 0.007 174.712 174.900 -0.326 0.000 0.997 223 G CA -0.056 44.945 45.100 -0.165 0.000 0.623 223 G HN 0.455 nan 8.290 nan 0.000 0.514 224 K N -0.275 119.873 120.400 -0.420 0.000 2.238 224 K HA 0.800 5.759 4.320 1.066 0.000 0.239 224 K C -0.993 175.162 176.600 -0.741 0.000 0.987 224 K CA -0.635 55.422 56.287 -0.382 0.000 0.857 224 K CB 1.520 33.961 32.500 -0.099 0.000 1.154 224 K HN 0.227 nan 8.250 nan 0.000 0.439 225 Y N -1.504 118.832 120.300 0.059 0.000 2.553 225 Y HA 0.436 5.626 4.550 1.065 0.000 0.347 225 Y C 0.674 176.504 175.900 -0.117 0.000 1.019 225 Y CA -1.085 56.979 58.100 -0.060 0.000 1.032 225 Y CB 2.003 40.338 38.460 -0.208 0.000 1.284 225 Y HN 0.698 nan 8.280 nan 0.000 0.466 226 G N 1.050 109.856 108.800 0.010 0.000 2.420 226 G HA2 0.504 5.103 3.960 1.066 0.000 0.284 226 G HA3 0.504 5.103 3.960 1.066 0.000 0.284 226 G C -1.505 173.080 174.900 -0.526 0.000 1.177 226 G CA -0.193 44.823 45.100 -0.140 0.000 0.841 226 G HN 0.309 nan 8.290 nan 0.000 0.527 227 F N 0.097 119.529 119.950 -0.863 0.000 2.450 227 F HA 0.594 5.759 4.527 1.064 0.000 0.332 227 F C -0.453 174.644 175.800 -1.172 0.000 1.093 227 F CA -0.442 56.939 58.000 -1.032 0.000 1.003 227 F CB 2.105 40.002 39.000 -1.839 0.000 1.151 227 F HN 0.316 nan 8.300 nan 0.000 0.474 228 Y N -0.258 119.657 120.300 -0.641 0.000 2.512 228 Y HA 0.410 5.599 4.550 1.064 0.000 0.348 228 Y C 0.088 175.712 175.900 -0.460 0.000 0.990 228 Y CA -1.390 56.321 58.100 -0.648 0.000 1.033 228 Y CB 1.703 39.386 38.460 -1.296 0.000 1.259 228 Y HN 0.401 nan 8.280 nan 0.000 0.461 229 T N 2.496 117.038 114.554 -0.020 0.000 2.870 229 T HA -0.022 4.968 4.350 1.066 0.000 0.300 229 T C -0.241 174.586 174.700 0.212 0.000 0.989 229 T CA -0.094 62.081 62.100 0.126 0.000 1.139 229 T CB -0.110 68.854 68.868 0.161 0.000 0.920 229 T HN 0.457 nan 8.240 nan 0.000 0.537 230 H N 4.462 123.661 119.070 0.215 0.000 3.109 230 H HA 0.182 5.377 4.556 1.064 0.000 0.266 230 H C 1.055 176.545 175.328 0.270 0.000 1.334 230 H CA -0.580 55.684 56.048 0.360 0.000 1.456 230 H CB -0.156 29.798 29.762 0.319 0.000 1.587 230 H HN 0.389 nan 8.280 nan 0.000 0.500 231 V N 5.761 125.947 119.914 0.452 0.000 2.252 231 V HA -0.313 4.447 4.120 1.066 0.000 0.249 231 V C 2.227 178.538 176.094 0.363 0.000 1.056 231 V CA 2.033 64.549 62.300 0.360 0.000 1.022 231 V CB -0.907 31.101 31.823 0.308 0.000 0.641 231 V HN 0.593 nan 8.190 nan 0.000 0.445 232 F N 1.029 121.172 119.950 0.322 0.000 2.126 232 F HA -0.175 4.994 4.527 1.071 0.000 0.299 232 F C 2.602 178.505 175.800 0.171 0.000 1.096 232 F CA 1.706 59.842 58.000 0.226 0.000 1.255 232 F CB -0.404 38.722 39.000 0.209 0.000 0.997 232 F HN -0.056 nan 8.300 nan 0.000 0.479 233 R N 0.137 120.676 120.500 0.065 0.000 2.127 233 R HA -0.118 4.861 4.340 1.066 0.000 0.238 233 R C 1.709 177.940 176.300 -0.115 0.000 1.134 233 R CA 1.473 57.456 56.100 -0.194 0.000 0.975 233 R CB -0.527 29.597 30.300 -0.294 0.000 0.865 233 R HN 0.370 nan 8.270 nan 0.000 0.447 234 L N 0.117 121.355 121.223 0.025 0.000 2.700 234 L HA 0.115 5.095 4.340 1.066 0.000 0.234 234 L C 1.729 178.693 176.870 0.157 0.000 1.156 234 L CA -0.172 54.750 54.840 0.137 0.000 0.946 234 L CB 0.203 42.394 42.059 0.220 0.000 1.216 234 L HN -0.107 nan 8.230 nan 0.000 0.493 235 K N 0.912 121.299 120.400 -0.022 0.000 2.152 235 K HA -0.156 4.804 4.320 1.066 0.000 0.206 235 K C 2.011 178.584 176.600 -0.045 0.000 1.048 235 K CA 1.359 57.621 56.287 -0.043 0.000 0.933 235 K CB 0.173 32.566 32.500 -0.178 0.000 0.721 235 K HN -0.033 nan 8.250 nan 0.000 0.447 236 K N -0.500 119.871 120.400 -0.048 0.000 2.057 236 K HA -0.148 4.811 4.320 1.066 0.000 0.206 236 K C 1.894 178.498 176.600 0.007 0.000 1.050 236 K CA 1.414 57.683 56.287 -0.031 0.000 0.935 236 K CB -0.768 31.719 32.500 -0.021 0.000 0.715 236 K HN 0.380 nan 8.250 nan 0.000 0.439 237 W N 2.007 123.270 121.300 -0.062 0.000 2.358 237 W HA -0.099 5.183 4.660 1.037 0.000 0.303 237 W C 1.746 178.194 176.519 -0.119 0.000 1.208 237 W CA 1.219 58.516 57.345 -0.080 0.000 1.274 237 W CB -0.364 29.076 29.460 -0.035 0.000 1.138 237 W HN -0.071 nan 8.180 nan 0.000 0.515 238 I N 0.527 120.987 120.570 -0.184 0.000 2.163 238 I HA -0.391 4.419 4.170 1.066 0.000 0.243 238 I C 2.575 178.367 176.117 -0.542 0.000 1.085 238 I CA 1.954 62.973 61.300 -0.467 0.000 1.347 238 I CB -0.828 37.097 38.000 -0.125 0.000 1.044 238 I HN 0.086 nan 8.210 nan 0.000 0.408 239 Q N 0.544 120.147 119.800 -0.328 0.000 2.084 239 Q HA -0.260 4.719 4.340 1.066 0.000 0.202 239 Q C 2.279 178.069 176.000 -0.350 0.000 0.978 239 Q CA 1.698 57.323 55.803 -0.296 0.000 0.844 239 Q CB -0.079 28.558 28.738 -0.168 0.000 0.898 239 Q HN 0.309 nan 8.270 nan 0.000 0.426 240 K N -0.076 120.112 120.400 -0.353 0.000 2.026 240 K HA -0.163 4.796 4.320 1.066 0.000 0.208 240 K C 1.898 178.233 176.600 -0.441 0.000 1.048 240 K CA 1.429 57.522 56.287 -0.323 0.000 0.929 240 K CB -0.039 32.309 32.500 -0.253 0.000 0.713 240 K HN 0.083 nan 8.250 nan 0.000 0.439 241 V N 1.714 121.195 119.914 -0.723 0.000 2.295 241 V HA -0.265 4.495 4.120 1.066 0.000 0.246 241 V C 2.331 177.971 176.094 -0.756 0.000 1.049 241 V CA 1.816 63.613 62.300 -0.837 0.000 1.024 241 V CB -0.312 30.757 31.823 -1.258 0.000 0.648 241 V HN 0.320 nan 8.190 nan 0.000 0.447 242 I N -0.100 119.950 120.570 -0.866 0.000 2.252 242 I HA -0.204 4.606 4.170 1.066 0.000 0.245 242 I C 2.254 178.175 176.117 -0.327 0.000 1.102 242 I CA 1.451 62.268 61.300 -0.804 0.000 1.385 242 I CB -0.458 37.007 38.000 -0.892 0.000 1.064 242 I HN 0.317 nan 8.210 nan 0.000 0.414 243 D N 0.354 120.587 120.400 -0.278 0.000 2.097 243 D HA -0.144 5.136 4.640 1.066 0.000 0.197 243 D C 1.423 177.666 176.300 -0.095 0.000 0.984 243 D CA 0.714 54.627 54.000 -0.146 0.000 0.826 243 D CB -0.283 40.437 40.800 -0.133 0.000 0.973 243 D HN 0.261 nan 8.370 nan 0.000 0.460 244 Q N 0.000 119.721 119.800 -0.131 0.000 2.315 244 Q HA 0.000 4.979 4.340 1.066 0.000 0.214 244 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 244 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481