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 2q4i_1_A DATA FIRST_RESID 20 DATA SEQUENCE KVQELSVYEI NELDRHSPKI LKNAFSLXFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKKGER FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELTGTPVPP DATA SEQUENCE SKDIEPAPEA KALEPSGVIS NYTN 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.573 176.600 -0.044 0.000 0.988 20 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 20 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 21 V N 3.973 123.868 119.914 -0.031 0.000 2.370 21 V HA 0.329 4.449 4.120 -0.001 0.000 0.283 21 V C -0.442 175.641 176.094 -0.018 0.000 1.023 21 V CA -0.568 61.714 62.300 -0.030 0.000 0.857 21 V CB 1.419 33.248 31.823 0.010 0.000 0.985 21 V HN 0.654 nan 8.190 nan 0.000 0.443 22 Q N 3.599 123.375 119.800 -0.040 0.000 2.340 22 Q HA 0.396 4.736 4.340 -0.001 0.000 0.259 22 Q C -0.602 175.377 176.000 -0.036 0.000 0.964 22 Q CA -0.338 55.439 55.803 -0.042 0.000 0.900 22 Q CB 2.085 30.778 28.738 -0.075 0.000 1.228 22 Q HN 0.681 nan 8.270 nan 0.000 0.449 23 E N 2.425 122.613 120.200 -0.020 0.000 2.194 23 E HA 0.264 4.613 4.350 -0.001 0.000 0.284 23 E C -1.097 175.466 176.600 -0.061 0.000 1.035 23 E CA -0.424 55.944 56.400 -0.054 0.000 0.836 23 E CB 0.938 30.624 29.700 -0.022 0.000 1.070 23 E HN 0.234 nan 8.360 nan 0.000 0.401 24 L N 2.291 123.473 121.223 -0.068 0.000 2.356 24 L HA 0.437 4.777 4.340 -0.001 0.000 0.277 24 L C -1.092 175.783 176.870 0.009 0.000 0.996 24 L CA -0.176 54.640 54.840 -0.040 0.000 0.822 24 L CB 1.963 43.945 42.059 -0.128 0.000 1.256 24 L HN 0.283 nan 8.230 nan 0.000 0.413 25 S N 3.966 119.662 115.700 -0.006 0.000 2.500 25 S HA 0.886 5.356 4.470 -0.001 0.000 0.301 25 S C -0.617 173.992 174.600 0.015 0.000 1.092 25 S CA -0.440 57.673 58.200 -0.145 0.000 1.030 25 S CB 1.832 64.885 63.200 -0.245 0.000 1.031 25 S HN 0.736 nan 8.310 nan 0.000 0.483 26 V N 0.191 120.085 119.914 -0.032 0.000 3.156 26 V HA 0.769 4.889 4.120 -0.001 0.000 0.311 26 V C -1.991 174.177 176.094 0.124 0.000 1.208 26 V CA -0.904 61.510 62.300 0.189 0.000 1.063 26 V CB 1.220 33.211 31.823 0.279 0.000 1.098 26 V HN 0.789 nan 8.190 nan 0.000 0.452 27 Y N -0.206 120.320 120.300 0.378 0.000 2.442 27 Y HA 0.663 5.212 4.550 -0.001 0.000 0.344 27 Y C -0.122 176.005 175.900 0.377 0.000 0.976 27 Y CA -0.389 57.950 58.100 0.399 0.000 1.040 27 Y CB 2.075 40.736 38.460 0.336 0.000 1.228 27 Y HN 0.880 nan 8.280 nan 0.000 0.451 28 E N 4.856 125.352 120.200 0.494 0.000 2.165 28 E HA 0.638 4.988 4.350 -0.001 0.000 0.266 28 E C -1.629 175.143 176.600 0.286 0.000 0.889 28 E CA -0.360 56.251 56.400 0.351 0.000 0.756 28 E CB 0.941 30.862 29.700 0.368 0.000 1.131 28 E HN 0.647 nan 8.360 nan 0.000 0.411 29 I N 3.610 124.333 120.570 0.254 0.000 2.533 29 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 29 I C -0.501 175.688 176.117 0.119 0.000 1.056 29 I CA -1.125 60.288 61.300 0.189 0.000 1.057 29 I CB 2.004 40.148 38.000 0.240 0.000 1.240 29 I HN 0.447 nan 8.210 nan 0.000 0.423 30 N N 5.233 123.965 118.700 0.054 0.000 2.469 30 N HA 0.130 4.870 4.740 -0.001 0.000 0.239 30 N C 0.063 175.587 175.510 0.023 0.000 1.053 30 N CA 0.070 53.132 53.050 0.020 0.000 0.937 30 N CB 0.659 39.130 38.487 -0.027 0.000 1.163 30 N HN 0.561 nan 8.380 nan 0.000 0.509 31 E N 3.668 123.891 120.200 0.038 0.000 2.368 31 E HA 0.115 4.465 4.350 -0.001 0.000 0.188 31 E C 0.151 176.750 176.600 -0.002 0.000 1.061 31 E CA -0.118 56.300 56.400 0.030 0.000 0.933 31 E CB -0.158 29.579 29.700 0.062 0.000 1.091 31 E HN 0.595 nan 8.360 nan 0.000 0.458 32 L N 1.324 122.535 121.223 -0.020 0.000 3.634 32 L HA -0.242 4.097 4.340 -0.001 0.000 0.423 32 L C 0.002 176.824 176.870 -0.081 0.000 1.253 32 L CA 0.648 55.460 54.840 -0.047 0.000 0.885 32 L CB -1.589 40.447 42.059 -0.038 0.000 1.789 32 L HN 0.349 nan 8.230 nan 0.000 0.904 33 D N -1.428 118.920 120.400 -0.086 0.000 2.563 33 D HA 0.116 4.756 4.640 -0.001 0.000 0.256 33 D C 1.043 177.260 176.300 -0.139 0.000 1.400 33 D CA -0.382 53.547 54.000 -0.119 0.000 0.800 33 D CB 0.320 41.090 40.800 -0.049 0.000 1.145 33 D HN 0.490 nan 8.370 nan 0.000 0.501 34 R N 0.211 120.637 120.500 -0.124 0.000 2.600 34 R HA 0.165 4.505 4.340 -0.001 0.000 0.392 34 R C -0.201 176.129 176.300 0.050 0.000 1.032 34 R CA -0.516 55.572 56.100 -0.020 0.000 1.139 34 R CB -0.018 30.291 30.300 0.015 0.000 1.400 34 R HN 0.132 nan 8.270 nan 0.000 0.566 35 H N -1.082 117.989 119.070 0.001 0.000 2.899 35 H HA -0.161 4.395 4.556 -0.001 0.000 0.282 35 H C -0.379 174.955 175.328 0.010 0.000 1.198 35 H CA 1.218 57.268 56.048 0.003 0.000 1.140 35 H CB -1.457 28.303 29.762 -0.003 0.000 1.317 35 H HN 0.227 nan 8.280 nan 0.000 0.375 36 S N 0.985 116.717 115.700 0.052 0.000 2.566 36 S HA 0.587 5.057 4.470 -0.001 0.000 0.298 36 S C -2.317 172.304 174.600 0.034 0.000 1.083 36 S CA -1.170 57.067 58.200 0.062 0.000 0.978 36 S CB 2.495 65.735 63.200 0.066 0.000 1.073 36 S HN 0.111 nan 8.310 nan 0.000 0.491 37 P HA 0.378 nan 4.420 nan 0.000 0.276 37 P C -1.495 175.864 177.300 0.099 0.000 1.244 37 P CA -0.610 62.541 63.100 0.084 0.000 0.801 37 P CB 0.605 32.340 31.700 0.058 0.000 1.006 38 K N 1.967 122.432 120.400 0.108 0.000 2.265 38 K HA 0.440 4.759 4.320 -0.001 0.000 0.267 38 K C -0.747 175.930 176.600 0.129 0.000 0.994 38 K CA -0.567 55.781 56.287 0.103 0.000 0.860 38 K CB -0.215 32.331 32.500 0.077 0.000 1.099 38 K HN 0.346 nan 8.250 nan 0.000 0.448 39 I N 5.977 126.632 120.570 0.142 0.000 2.331 39 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 39 I C -0.346 175.851 176.117 0.134 0.000 0.998 39 I CA -0.718 60.694 61.300 0.186 0.000 1.267 39 I CB 0.871 38.995 38.000 0.206 0.000 1.386 39 I HN 0.388 nan 8.210 nan 0.000 0.476 40 L N 6.834 128.141 121.223 0.141 0.000 2.301 40 L HA 0.371 4.710 4.340 -0.001 0.000 0.278 40 L C -0.194 176.734 176.870 0.098 0.000 1.022 40 L CA -0.712 54.186 54.840 0.096 0.000 0.854 40 L CB 0.872 42.981 42.059 0.083 0.000 1.226 40 L HN 0.439 nan 8.230 nan 0.000 0.429 41 K N 2.726 123.168 120.400 0.071 0.000 2.258 41 K HA 0.295 4.614 4.320 -0.001 0.000 0.284 41 K C 0.258 176.866 176.600 0.013 0.000 1.051 41 K CA 0.067 56.384 56.287 0.049 0.000 0.923 41 K CB 0.660 33.176 32.500 0.026 0.000 1.046 41 K HN 0.396 nan 8.250 nan 0.000 0.474 42 N N 2.045 120.725 118.700 -0.033 0.000 2.218 42 N HA 0.099 4.838 4.740 -0.001 0.000 0.224 42 N C -0.681 174.610 175.510 -0.366 0.000 1.248 42 N CA -0.091 52.876 53.050 -0.137 0.000 0.875 42 N CB 0.698 39.120 38.487 -0.108 0.000 1.165 42 N HN 0.549 nan 8.380 nan 0.000 0.485 43 A N 1.090 123.761 122.820 -0.248 0.000 2.462 43 A HA 0.367 4.687 4.320 -0.001 0.000 0.243 43 A C -0.526 176.904 177.584 -0.257 0.000 1.076 43 A CA 0.044 51.888 52.037 -0.322 0.000 0.773 43 A CB -0.323 18.613 19.000 -0.108 0.000 1.010 43 A HN 0.066 nan 8.150 nan 0.000 0.493 44 F N 2.286 122.242 119.950 0.010 0.000 2.626 44 F HA 0.484 5.010 4.527 -0.001 0.000 0.353 44 F C 1.033 176.826 175.800 -0.012 0.000 1.230 44 F CA 0.296 58.295 58.000 -0.001 0.000 1.298 44 F CB -0.360 38.641 39.000 0.002 0.000 1.670 44 F HN 0.441 nan 8.300 nan 0.000 0.633 45 S N 1.260 117.024 115.700 0.107 0.000 2.558 45 S HA 0.625 5.095 4.470 -0.001 0.000 0.277 45 S C -0.650 173.932 174.600 -0.030 0.000 1.143 45 S CA -0.784 57.434 58.200 0.029 0.000 0.865 45 S CB 0.588 63.788 63.200 0.001 0.000 1.102 45 S HN 0.269 nan 8.310 nan 0.000 0.454 49 G N 1.050 109.945 108.800 0.157 0.000 2.649 49 G HA2 0.553 4.512 3.960 -0.001 0.000 0.290 49 G HA3 0.553 4.512 3.960 -0.001 0.000 0.290 49 G C -2.049 172.865 174.900 0.024 0.000 1.426 49 G CA -1.119 44.016 45.100 0.059 0.000 0.794 49 G HN 0.733 nan 8.290 nan 0.000 0.483 50 L N 0.766 121.985 121.223 -0.006 0.000 2.559 50 L HA 0.387 4.726 4.340 -0.001 0.000 0.282 50 L C 1.539 178.386 176.870 -0.038 0.000 1.232 50 L CA 2.945 57.776 54.840 -0.015 0.000 0.885 50 L CB 0.641 42.691 42.059 -0.015 0.000 1.131 50 L HN 1.909 nan 8.230 nan 0.000 0.498 51 G N 2.305 111.092 108.800 -0.021 0.000 2.436 51 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.204 51 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.204 51 G C -0.072 174.833 174.900 0.009 0.000 1.026 51 G CA 0.009 45.080 45.100 -0.049 0.000 0.658 51 G HN 0.638 nan 8.290 nan 0.000 0.499 52 D N 1.461 121.900 120.400 0.065 0.000 2.351 52 D HA 0.580 5.219 4.640 -0.001 0.000 0.251 52 D C 0.444 176.849 176.300 0.176 0.000 1.137 52 D CA 0.364 54.459 54.000 0.158 0.000 0.879 52 D CB 1.404 42.403 40.800 0.331 0.000 1.181 52 D HN 0.376 nan 8.370 nan 0.000 0.448 53 L N 1.416 122.744 121.223 0.175 0.000 2.365 53 L HA 0.471 4.810 4.340 -0.001 0.000 0.273 53 L C -0.492 176.494 176.870 0.194 0.000 1.000 53 L CA -1.026 53.915 54.840 0.168 0.000 0.819 53 L CB 2.208 44.334 42.059 0.112 0.000 1.284 53 L HN 0.001 nan 8.230 nan 0.000 0.418 54 V N 3.570 123.602 119.914 0.196 0.000 2.327 54 V HA 0.290 4.410 4.120 -0.001 0.000 0.272 54 V C -2.265 173.927 176.094 0.165 0.000 1.019 54 V CA -1.513 60.890 62.300 0.172 0.000 0.814 54 V CB 1.197 33.099 31.823 0.132 0.000 1.040 54 V HN 0.548 nan 8.190 nan 0.000 0.440 55 P HA 0.443 nan 4.420 nan 0.000 0.272 55 P C -0.791 176.565 177.300 0.093 0.000 1.223 55 P CA 0.062 63.182 63.100 0.033 0.000 0.784 55 P CB 0.500 32.192 31.700 -0.013 0.000 0.923 56 F N -2.432 117.450 119.950 -0.114 0.000 2.713 56 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 56 F C -1.149 174.576 175.800 -0.125 0.000 1.141 56 F CA -0.880 57.041 58.000 -0.132 0.000 0.939 56 F CB 1.418 40.286 39.000 -0.221 0.000 1.325 56 F HN 0.222 nan 8.300 nan 0.000 0.453 57 T N 2.145 116.717 114.554 0.029 0.000 3.829 57 T HA 0.366 4.716 4.350 -0.001 0.000 0.332 57 T C -1.902 172.821 174.700 0.037 0.000 0.845 57 T CA -0.590 61.487 62.100 -0.038 0.000 1.010 57 T CB -0.001 68.793 68.868 -0.123 0.000 1.051 57 T HN 0.796 nan 8.240 nan 0.000 0.465 58 N N 2.949 121.694 118.700 0.074 0.000 2.483 58 N HA 0.533 5.273 4.740 -0.001 0.000 0.285 58 N C -0.345 175.174 175.510 0.015 0.000 1.210 58 N CA -0.768 52.310 53.050 0.047 0.000 0.931 58 N CB 1.483 40.004 38.487 0.057 0.000 1.220 58 N HN 0.550 nan 8.380 nan 0.000 0.542 59 K N 0.203 120.609 120.400 0.010 0.000 2.138 59 K HA 0.387 4.707 4.320 -0.001 0.000 0.251 59 K C -0.696 175.861 176.600 -0.071 0.000 1.015 59 K CA -0.390 55.852 56.287 -0.075 0.000 0.917 59 K CB 0.517 32.927 32.500 -0.150 0.000 1.021 59 K HN 0.186 nan 8.250 nan 0.000 0.485 60 L N 2.325 123.424 121.223 -0.207 0.000 2.406 60 L HA 0.379 4.719 4.340 -0.001 0.000 0.272 60 L C -1.728 175.007 176.870 -0.226 0.000 0.980 60 L CA -0.384 54.388 54.840 -0.113 0.000 0.831 60 L CB 0.998 42.961 42.059 -0.161 0.000 1.253 60 L HN 0.484 nan 8.230 nan 0.000 0.406 61 Y N 1.033 121.418 120.300 0.142 0.000 2.468 61 Y HA 0.571 5.121 4.550 -0.001 0.000 0.342 61 Y C 0.843 176.887 175.900 0.238 0.000 1.021 61 Y CA -0.747 57.451 58.100 0.163 0.000 1.079 61 Y CB 1.845 40.405 38.460 0.166 0.000 1.226 61 Y HN 0.688 nan 8.280 nan 0.000 0.460 62 T N -1.754 113.038 114.554 0.397 0.000 2.855 62 T HA 0.080 4.430 4.350 -0.001 0.000 0.322 62 T C 1.437 176.389 174.700 0.420 0.000 1.088 62 T CA 0.027 62.343 62.100 0.359 0.000 1.104 62 T CB 0.706 69.744 68.868 0.283 0.000 0.996 62 T HN 0.918 nan 8.240 nan 0.000 0.549 63 G N 1.085 110.111 108.800 0.377 0.000 2.432 63 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 63 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 63 G C 1.032 176.199 174.900 0.446 0.000 1.135 63 G CA 0.833 46.214 45.100 0.468 0.000 0.767 63 G HN 0.957 nan 8.290 nan 0.000 0.550 64 D N -0.052 120.519 120.400 0.286 0.000 2.363 64 D HA 0.064 4.703 4.640 -0.001 0.000 0.226 64 D C 1.572 177.957 176.300 0.143 0.000 1.020 64 D CA -0.291 53.824 54.000 0.193 0.000 0.892 64 D CB -0.335 40.547 40.800 0.137 0.000 0.900 64 D HN 0.330 nan 8.370 nan 0.000 0.531 65 L N -1.599 119.736 121.223 0.187 0.000 4.813 65 L HA -0.342 3.998 4.340 -0.001 0.000 0.434 65 L C 1.420 178.318 176.870 0.047 0.000 1.106 65 L CA 1.232 56.111 54.840 0.065 0.000 0.991 65 L CB -1.256 40.726 42.059 -0.128 0.000 2.005 65 L HN 0.153 nan 8.230 nan 0.000 0.817 66 K N -0.159 120.301 120.400 0.100 0.000 2.361 66 K HA 0.117 4.436 4.320 -0.001 0.000 0.196 66 K C 0.471 177.144 176.600 0.121 0.000 1.039 66 K CA 0.664 56.999 56.287 0.081 0.000 1.001 66 K CB 0.257 32.803 32.500 0.076 0.000 0.795 66 K HN 0.296 nan 8.250 nan 0.000 0.495 67 K N 0.867 121.381 120.400 0.190 0.000 2.469 67 K HA 0.308 4.627 4.320 -0.001 0.000 0.254 67 K C -1.052 175.706 176.600 0.262 0.000 0.939 67 K CA -1.060 55.344 56.287 0.196 0.000 0.812 67 K CB 2.310 34.915 32.500 0.175 0.000 1.301 67 K HN -0.225 nan 8.250 nan 0.000 0.433 68 R N 1.504 122.076 120.500 0.120 0.000 2.254 68 R HA 0.143 4.483 4.340 -0.001 0.000 0.318 68 R C 0.449 176.761 176.300 0.020 0.000 1.031 68 R CA -0.180 55.864 56.100 -0.094 0.000 0.905 68 R CB 0.697 30.789 30.300 -0.347 0.000 1.050 68 R HN 0.584 nan 8.270 nan 0.000 0.456 69 V N 1.345 121.281 119.914 0.036 0.000 3.048 69 V HA 0.628 4.748 4.120 -0.001 0.000 0.241 69 V C 0.771 176.926 176.094 0.103 0.000 1.129 69 V CA 1.060 63.450 62.300 0.151 0.000 1.128 69 V CB -0.188 31.769 31.823 0.225 0.000 0.849 69 V HN 0.753 nan 8.190 nan 0.000 0.475 70 G N 0.882 109.662 108.800 -0.033 0.000 2.435 70 G HA2 0.501 4.461 3.960 -0.001 0.000 0.228 70 G HA3 0.501 4.461 3.960 -0.001 0.000 0.228 70 G C -1.427 173.434 174.900 -0.065 0.000 1.198 70 G CA -0.190 44.908 45.100 -0.004 0.000 0.948 70 G HN 0.979 nan 8.290 nan 0.000 0.487 71 I N -1.607 118.951 120.570 -0.021 0.000 3.174 71 I HA 0.851 5.020 4.170 -0.001 0.000 0.313 71 I C -0.116 175.991 176.117 -0.016 0.000 1.155 71 I CA -0.901 60.380 61.300 -0.032 0.000 0.977 71 I CB 2.091 40.073 38.000 -0.031 0.000 1.248 71 I HN 0.723 nan 8.210 nan 0.000 0.453 72 T N 0.371 114.885 114.554 -0.067 0.000 2.943 72 T HA 0.871 5.221 4.350 -0.001 0.000 0.284 72 T C -0.315 174.334 174.700 -0.085 0.000 1.015 72 T CA -0.634 61.383 62.100 -0.138 0.000 1.042 72 T CB 1.726 70.514 68.868 -0.133 0.000 1.055 72 T HN 1.212 nan 8.240 nan 0.000 0.500 73 A N 0.409 123.144 122.820 -0.142 0.000 2.491 73 A HA 0.904 5.224 4.320 -0.001 0.000 0.293 73 A C 0.020 177.348 177.584 -0.427 0.000 1.047 73 A CA -0.123 51.722 52.037 -0.320 0.000 0.735 73 A CB 1.137 20.086 19.000 -0.086 0.000 1.281 73 A HN 1.770 nan 8.150 nan 0.000 0.398 74 G N -0.315 107.956 108.800 -0.883 0.000 2.392 74 G HA2 0.600 4.559 3.960 -0.001 0.000 0.260 74 G HA3 0.600 4.559 3.960 -0.001 0.000 0.260 74 G C -2.333 172.209 174.900 -0.596 0.000 1.226 74 G CA 0.071 44.845 45.100 -0.544 0.000 0.913 74 G HN 1.858 nan 8.290 nan 0.000 0.483 75 L N -0.093 121.056 121.223 -0.123 0.000 2.438 75 L HA 0.781 5.120 4.340 -0.001 0.000 0.270 75 L C -0.814 176.190 176.870 0.224 0.000 0.972 75 L CA -0.642 54.231 54.840 0.056 0.000 0.831 75 L CB 1.604 43.687 42.059 0.040 0.000 1.273 75 L HN 0.716 nan 8.230 nan 0.000 0.405 76 C N 4.457 123.897 119.300 0.233 0.000 2.273 76 C HA 0.682 5.142 4.460 -0.001 0.000 0.328 76 C C 0.077 175.218 174.990 0.253 0.000 1.275 76 C CA -0.760 58.342 59.018 0.140 0.000 1.704 76 C CB 0.839 28.418 27.740 -0.268 0.000 2.326 76 C HN 0.562 nan 8.230 nan 0.000 0.517 77 V N 5.688 125.771 119.914 0.282 0.000 2.407 77 V HA 0.256 4.376 4.120 -0.001 0.000 0.278 77 V C 0.238 176.478 176.094 0.243 0.000 1.037 77 V CA -0.337 62.101 62.300 0.229 0.000 0.900 77 V CB 1.449 33.363 31.823 0.152 0.000 0.983 77 V HN 0.683 nan 8.190 nan 0.000 0.459 78 V N 6.421 126.418 119.914 0.138 0.000 2.572 78 V HA 0.144 4.264 4.120 -0.001 0.000 0.291 78 V C 0.972 177.024 176.094 -0.071 0.000 1.039 78 V CA 0.164 62.388 62.300 -0.126 0.000 1.055 78 V CB 1.198 32.922 31.823 -0.167 0.000 0.969 78 V HN 0.680 nan 8.190 nan 0.000 0.482 79 I N 2.752 123.250 120.570 -0.121 0.000 3.039 79 I HA 0.222 4.392 4.170 -0.001 0.000 0.270 79 I C 0.853 176.937 176.117 -0.055 0.000 1.150 79 I CA 0.887 62.157 61.300 -0.050 0.000 1.448 79 I CB -0.133 37.854 38.000 -0.022 0.000 1.197 79 I HN 0.908 nan 8.210 nan 0.000 0.450 80 E N -0.233 119.910 120.200 -0.095 0.000 2.431 80 E HA 0.153 4.503 4.350 -0.001 0.000 0.287 80 E C -1.058 175.511 176.600 -0.053 0.000 1.032 80 E CA -0.680 55.693 56.400 -0.046 0.000 0.839 80 E CB 1.020 30.702 29.700 -0.030 0.000 1.218 80 E HN 0.076 nan 8.360 nan 0.000 0.424 81 H N 1.167 120.193 119.070 -0.074 0.000 2.629 81 H HA 0.419 4.975 4.556 -0.001 0.000 0.357 81 H C -0.869 174.415 175.328 -0.073 0.000 1.121 81 H CA 0.054 56.063 56.048 -0.065 0.000 1.406 81 H CB 1.257 31.008 29.762 -0.018 0.000 1.456 81 H HN 0.309 nan 8.280 nan 0.000 0.579 82 V N 8.749 128.242 119.914 -0.702 0.000 2.305 82 V HA 0.181 4.300 4.120 -0.001 0.000 0.275 82 V C -1.739 173.947 176.094 -0.681 0.000 1.020 82 V CA -1.104 60.884 62.300 -0.520 0.000 0.811 82 V CB 1.319 32.866 31.823 -0.460 0.000 1.031 82 V HN 0.855 nan 8.190 nan 0.000 0.439 83 P HA -0.098 nan 4.420 nan 0.000 0.221 83 P C 1.328 178.508 177.300 -0.200 0.000 1.155 83 P CA 0.906 63.865 63.100 -0.235 0.000 0.812 83 P CB 0.449 32.153 31.700 0.007 0.000 0.801 84 E N 1.123 121.203 120.200 -0.201 0.000 2.265 84 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 84 E C 1.140 177.596 176.600 -0.240 0.000 0.996 84 E CA 1.091 57.389 56.400 -0.171 0.000 0.832 84 E CB -0.533 29.082 29.700 -0.143 0.000 0.756 84 E HN 0.219 nan 8.360 nan 0.000 0.491 85 K N 0.741 120.902 120.400 -0.398 0.000 2.373 85 K HA 0.106 4.425 4.320 -0.001 0.000 0.202 85 K C -0.048 176.285 176.600 -0.445 0.000 1.025 85 K CA -0.263 55.703 56.287 -0.536 0.000 1.115 85 K CB 0.589 32.410 32.500 -1.132 0.000 0.858 85 K HN -0.012 nan 8.250 nan 0.000 0.525 86 K N 0.844 121.055 120.400 -0.315 0.000 3.278 86 K HA -0.189 4.131 4.320 -0.001 0.000 0.270 86 K C 0.311 176.800 176.600 -0.183 0.000 0.955 86 K CA 1.010 57.191 56.287 -0.177 0.000 0.723 86 K CB -1.762 30.687 32.500 -0.085 0.000 1.382 86 K HN 0.552 nan 8.250 nan 0.000 0.461 87 G N -0.287 108.315 108.800 -0.330 0.000 2.682 87 G HA2 0.578 4.538 3.960 -0.001 0.000 0.303 87 G HA3 0.578 4.538 3.960 -0.001 0.000 0.303 87 G C -1.368 173.442 174.900 -0.149 0.000 1.341 87 G CA -0.695 44.344 45.100 -0.102 0.000 0.784 87 G HN 0.010 nan 8.290 nan 0.000 0.497 88 E N -0.390 119.800 120.200 -0.017 0.000 2.281 88 E HA 0.559 4.908 4.350 -0.001 0.000 0.262 88 E C -0.730 175.733 176.600 -0.228 0.000 0.933 88 E CA -0.938 55.348 56.400 -0.191 0.000 0.809 88 E CB 2.727 32.160 29.700 -0.444 0.000 1.242 88 E HN 0.559 nan 8.360 nan 0.000 0.418 89 R N 1.619 121.903 120.500 -0.360 0.000 2.388 89 R HA 0.430 4.770 4.340 -0.001 0.000 0.314 89 R C -1.305 174.765 176.300 -0.382 0.000 0.959 89 R CA -0.298 55.649 56.100 -0.255 0.000 0.851 89 R CB 0.308 30.548 30.300 -0.100 0.000 1.168 89 R HN 0.278 nan 8.270 nan 0.000 0.472 90 F N 1.486 121.357 119.950 -0.132 0.000 2.470 90 F HA 0.350 4.877 4.527 -0.000 0.000 0.329 90 F C 0.257 176.078 175.800 0.035 0.000 1.072 90 F CA -0.872 57.104 58.000 -0.040 0.000 0.989 90 F CB 1.781 40.784 39.000 0.006 0.000 1.193 90 F HN 0.437 nan 8.300 nan 0.000 0.481 91 E N 1.590 121.953 120.200 0.271 0.000 2.133 91 E HA 0.666 5.016 4.350 -0.001 0.000 0.274 91 E C -1.390 175.360 176.600 0.250 0.000 0.930 91 E CA -0.516 56.013 56.400 0.214 0.000 0.770 91 E CB 1.228 31.020 29.700 0.153 0.000 1.104 91 E HN 0.684 nan 8.360 nan 0.000 0.403 92 A N 3.454 126.440 122.820 0.277 0.000 2.340 92 A HA 0.805 5.125 4.320 -0.001 0.000 0.331 92 A C -0.805 177.002 177.584 0.371 0.000 1.140 92 A CA -0.641 51.594 52.037 0.331 0.000 0.801 92 A CB 1.574 20.810 19.000 0.394 0.000 1.234 92 A HN 0.589 nan 8.150 nan 0.000 0.469 93 T N 2.184 116.981 114.554 0.404 0.000 3.186 93 T HA 0.582 4.932 4.350 -0.001 0.000 0.320 93 T C -1.162 173.771 174.700 0.388 0.000 0.955 93 T CA -0.163 62.127 62.100 0.317 0.000 1.030 93 T CB 0.007 68.990 68.868 0.190 0.000 1.013 93 T HN 0.879 nan 8.240 nan 0.000 0.454 94 Y N -0.552 119.813 120.300 0.108 0.000 2.689 94 Y HA 0.826 5.375 4.550 -0.001 0.000 0.333 94 Y C -0.903 175.003 175.900 0.010 0.000 1.208 94 Y CA -1.302 56.806 58.100 0.013 0.000 1.055 94 Y CB 0.818 39.311 38.460 0.054 0.000 1.304 94 Y HN 0.366 nan 8.280 nan 0.000 0.455 95 S N 0.491 116.206 115.700 0.024 0.000 2.648 95 S HA 0.704 5.174 4.470 -0.001 0.000 0.305 95 S C -1.646 172.734 174.600 -0.366 0.000 1.094 95 S CA -0.759 57.354 58.200 -0.145 0.000 0.983 95 S CB 1.296 64.312 63.200 -0.306 0.000 1.101 95 S HN 0.485 nan 8.310 nan 0.000 0.514 96 F N 1.525 121.223 119.950 -0.420 0.000 2.460 96 F HA 0.459 4.985 4.527 -0.001 0.000 0.341 96 F C -0.883 174.566 175.800 -0.585 0.000 1.130 96 F CA -0.648 57.102 58.000 -0.416 0.000 0.962 96 F CB 0.953 39.739 39.000 -0.356 0.000 1.171 96 F HN 0.457 nan 8.300 nan 0.000 0.436 97 Y N 2.835 123.045 120.300 -0.151 0.000 2.330 97 Y HA 0.436 4.985 4.550 -0.001 0.000 0.336 97 Y C -0.429 175.337 175.900 -0.223 0.000 1.036 97 Y CA -0.861 57.212 58.100 -0.045 0.000 1.125 97 Y CB 1.053 39.484 38.460 -0.048 0.000 1.194 97 Y HN 0.456 nan 8.280 nan 0.000 0.469 98 F N 2.075 122.197 119.950 0.287 0.000 2.627 98 F HA 0.429 4.956 4.527 -0.001 0.000 0.329 98 F C 1.056 177.048 175.800 0.320 0.000 1.378 98 F CA -0.334 57.855 58.000 0.315 0.000 1.134 98 F CB 0.333 39.580 39.000 0.413 0.000 1.229 98 F HN 0.827 nan 8.300 nan 0.000 0.537 99 G N 0.808 109.800 108.800 0.321 0.000 2.596 99 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.295 99 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.295 99 G C 0.883 175.855 174.900 0.121 0.000 1.240 99 G CA 0.650 45.851 45.100 0.168 0.000 0.985 99 G HN 0.335 nan 8.290 nan 0.000 0.555 100 D N -0.177 120.189 120.400 -0.057 0.000 2.348 100 D HA 0.036 4.676 4.640 -0.001 0.000 0.216 100 D C 2.083 178.364 176.300 -0.031 0.000 0.970 100 D CA 1.126 55.073 54.000 -0.088 0.000 0.889 100 D CB -0.107 40.575 40.800 -0.197 0.000 0.912 100 D HN 0.456 nan 8.370 nan 0.000 0.524 101 Y N 0.685 121.074 120.300 0.149 0.000 2.314 101 Y HA 0.142 4.691 4.550 -0.001 0.000 0.293 101 Y C 1.985 177.958 175.900 0.122 0.000 1.129 101 Y CA 0.822 58.969 58.100 0.078 0.000 1.201 101 Y CB -0.109 38.387 38.460 0.061 0.000 0.999 101 Y HN 0.020 nan 8.280 nan 0.000 0.541 102 G N -1.315 107.769 108.800 0.473 0.000 2.260 102 G HA2 0.144 4.104 3.960 -0.001 0.000 0.250 102 G HA3 0.144 4.104 3.960 -0.001 0.000 0.250 102 G C -1.349 173.919 174.900 0.613 0.000 1.340 102 G CA -0.469 44.922 45.100 0.486 0.000 1.056 102 G HN 0.500 nan 8.290 nan 0.000 0.471 103 H N -1.144 118.130 119.070 0.340 0.000 3.017 103 H HA 0.755 5.310 4.556 -0.001 0.000 0.346 103 H C -1.824 173.337 175.328 -0.279 0.000 1.286 103 H CA -0.932 55.089 56.048 -0.045 0.000 1.120 103 H CB 1.383 30.890 29.762 -0.426 0.000 1.860 103 H HN 0.682 nan 8.280 nan 0.000 0.542 104 L N 1.476 122.467 121.223 -0.386 0.000 2.346 104 L HA 0.464 4.803 4.340 -0.001 0.000 0.274 104 L C -0.241 176.589 176.870 -0.067 0.000 1.007 104 L CA -0.716 53.860 54.840 -0.440 0.000 0.818 104 L CB 2.162 43.779 42.059 -0.738 0.000 1.284 104 L HN 0.584 nan 8.230 nan 0.000 0.424 105 S N 1.496 117.169 115.700 -0.045 0.000 2.532 105 S HA 0.820 5.290 4.470 -0.001 0.000 0.301 105 S C -0.660 173.960 174.600 0.033 0.000 1.083 105 S CA -0.629 57.610 58.200 0.065 0.000 1.025 105 S CB 2.339 65.610 63.200 0.120 0.000 1.056 105 S HN 0.434 nan 8.310 nan 0.000 0.494 106 V N 0.590 120.517 119.914 0.021 0.000 3.181 106 V HA 0.820 4.939 4.120 -0.001 0.000 0.308 106 V C -1.413 174.721 176.094 0.065 0.000 1.214 106 V CA -0.819 61.489 62.300 0.014 0.000 1.053 106 V CB 1.858 33.645 31.823 -0.059 0.000 1.069 106 V HN 0.859 nan 8.190 nan 0.000 0.441 107 Q N -0.073 119.786 119.800 0.100 0.000 2.320 107 Q HA 0.697 5.037 4.340 -0.001 0.000 0.272 107 Q C -0.545 175.549 176.000 0.156 0.000 1.023 107 Q CA 0.300 56.191 55.803 0.147 0.000 0.855 107 Q CB 2.066 30.876 28.738 0.120 0.000 1.367 107 Q HN 2.000 nan 8.270 nan 0.000 0.406 108 G N 2.448 111.364 108.800 0.194 0.000 2.352 108 G HA2 0.177 4.137 3.960 -0.001 0.000 0.283 108 G HA3 0.177 4.137 3.960 -0.001 0.000 0.283 108 G C -3.206 171.819 174.900 0.208 0.000 1.308 108 G CA -0.682 44.525 45.100 0.178 0.000 0.892 108 G HN 0.455 nan 8.290 nan 0.000 0.504 109 P HA 0.375 nan 4.420 nan 0.000 0.281 109 P C -1.676 175.754 177.300 0.217 0.000 1.252 109 P CA 0.030 63.230 63.100 0.166 0.000 0.778 109 P CB 1.082 32.843 31.700 0.101 0.000 0.895 110 Y N 4.893 125.242 120.300 0.082 0.000 2.338 110 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 110 Y C -1.454 174.454 175.900 0.014 0.000 0.965 110 Y CA -1.457 56.662 58.100 0.032 0.000 1.208 110 Y CB 0.778 39.236 38.460 -0.003 0.000 1.132 110 Y HN 0.208 nan 8.280 nan 0.000 0.469 111 L N 6.374 127.332 121.223 -0.442 0.000 2.287 111 L HA 0.287 4.626 4.340 -0.001 0.000 0.287 111 L C 1.333 177.639 176.870 -0.940 0.000 1.022 111 L CA -0.307 54.052 54.840 -0.802 0.000 0.814 111 L CB 1.941 43.364 42.059 -1.060 0.000 1.217 111 L HN 0.809 nan 8.230 nan 0.000 0.420 112 T N -1.394 112.657 114.554 -0.839 0.000 2.977 112 T HA -0.200 4.149 4.350 -0.001 0.000 0.271 112 T C 1.293 175.795 174.700 -0.330 0.000 1.105 112 T CA 1.309 63.065 62.100 -0.573 0.000 1.116 112 T CB -0.340 68.195 68.868 -0.556 0.000 0.878 112 T HN 0.672 nan 8.240 nan 0.000 0.509 113 Y N 1.362 121.507 120.300 -0.257 0.000 2.481 113 Y HA 0.488 5.038 4.550 -0.000 0.000 0.258 113 Y C 0.718 176.557 175.900 -0.103 0.000 1.103 113 Y CA -0.777 57.219 58.100 -0.173 0.000 1.287 113 Y CB -0.004 38.349 38.460 -0.178 0.000 1.108 113 Y HN 0.566 nan 8.280 nan 0.000 0.529 114 E N -0.237 119.766 120.200 -0.328 0.000 2.415 114 E HA 0.340 4.689 4.350 -0.001 0.000 0.255 114 E C -1.418 175.073 176.600 -0.182 0.000 0.936 114 E CA -1.044 55.267 56.400 -0.148 0.000 0.876 114 E CB 0.930 30.592 29.700 -0.063 0.000 1.696 114 E HN -0.066 nan 8.360 nan 0.000 0.435 115 D N 0.411 120.727 120.400 -0.140 0.000 2.181 115 D HA 0.460 5.099 4.640 -0.001 0.000 0.248 115 D C -0.546 175.601 176.300 -0.254 0.000 1.020 115 D CA -0.257 53.629 54.000 -0.189 0.000 0.891 115 D CB 1.822 42.519 40.800 -0.172 0.000 1.187 115 D HN 0.520 nan 8.370 nan 0.000 0.443 116 S N -0.269 115.228 115.700 -0.339 0.000 2.732 116 S HA 0.768 5.237 4.470 -0.001 0.000 0.293 116 S C -1.277 172.963 174.600 -0.600 0.000 1.159 116 S CA -0.851 57.157 58.200 -0.320 0.000 0.847 116 S CB 1.038 64.183 63.200 -0.092 0.000 1.169 116 S HN 0.218 nan 8.310 nan 0.000 0.501 117 F N 0.476 120.445 119.950 0.033 0.000 2.507 117 F HA 0.676 5.202 4.527 -0.001 0.000 0.328 117 F C -0.706 175.125 175.800 0.053 0.000 1.136 117 F CA -0.655 57.367 58.000 0.037 0.000 0.930 117 F CB 1.584 40.605 39.000 0.035 0.000 1.166 117 F HN 0.412 nan 8.300 nan 0.000 0.436 118 L N 2.624 123.964 121.223 0.195 0.000 2.322 118 L HA 0.841 5.181 4.340 -0.001 0.000 0.269 118 L C 0.103 177.050 176.870 0.128 0.000 1.012 118 L CA -0.868 54.064 54.840 0.153 0.000 0.815 118 L CB 1.539 43.678 42.059 0.133 0.000 1.295 118 L HN 0.677 nan 8.230 nan 0.000 0.438 119 A N 2.000 124.888 122.820 0.114 0.000 2.354 119 A HA 0.605 4.924 4.320 -0.001 0.000 0.269 119 A C -0.211 177.421 177.584 0.081 0.000 1.109 119 A CA -0.313 51.784 52.037 0.100 0.000 0.800 119 A CB -0.113 18.944 19.000 0.095 0.000 1.045 119 A HN 0.624 nan 8.150 nan 0.000 0.489 120 I N 3.044 123.666 120.570 0.087 0.000 2.322 120 I HA 0.086 4.255 4.170 -0.001 0.000 0.292 120 I C 1.558 177.722 176.117 0.079 0.000 1.060 120 I CA 0.043 61.385 61.300 0.071 0.000 1.309 120 I CB 1.204 39.247 38.000 0.072 0.000 1.415 120 I HN 0.919 nan 8.210 nan 0.000 0.492 121 T N 1.590 116.181 114.554 0.061 0.000 3.067 121 T HA 0.334 4.684 4.350 -0.001 0.000 0.261 121 T C 0.807 175.538 174.700 0.052 0.000 1.110 121 T CA 0.325 62.463 62.100 0.063 0.000 1.113 121 T CB 0.335 69.242 68.868 0.065 0.000 0.917 121 T HN 0.799 nan 8.240 nan 0.000 0.499 122 G N -1.330 107.486 108.800 0.028 0.000 2.341 122 G HA2 0.502 4.461 3.960 -0.001 0.000 0.293 122 G HA3 0.502 4.461 3.960 -0.001 0.000 0.293 122 G C -0.742 174.106 174.900 -0.086 0.000 1.298 122 G CA -0.374 44.729 45.100 0.005 0.000 0.868 122 G HN 0.761 nan 8.290 nan 0.000 0.540 123 G N -1.712 107.016 108.800 -0.120 0.000 2.663 123 G HA2 1.055 5.014 3.960 -0.001 0.000 0.299 123 G HA3 1.055 5.014 3.960 -0.001 0.000 0.299 123 G C -0.920 173.843 174.900 -0.228 0.000 1.372 123 G CA 0.461 45.388 45.100 -0.289 0.000 0.781 123 G HN 2.158 nan 8.290 nan 0.000 0.491 124 A N -1.808 120.858 122.820 -0.256 0.000 2.587 124 A HA 1.070 5.390 4.320 -0.001 0.000 0.293 124 A C 0.564 178.195 177.584 0.077 0.000 1.087 124 A CA 0.549 52.566 52.037 -0.033 0.000 0.692 124 A CB 1.213 20.262 19.000 0.081 0.000 1.291 124 A HN 2.768 nan 8.150 nan 0.000 0.407 125 G N 0.021 108.858 108.800 0.061 0.000 2.496 125 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.243 125 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.243 125 G C 0.978 175.827 174.900 -0.084 0.000 1.176 125 G CA 0.793 45.918 45.100 0.041 0.000 0.940 125 G HN 2.204 nan 8.290 nan 0.000 0.573 126 I N -1.710 118.712 120.570 -0.247 0.000 3.241 126 I HA 0.343 4.513 4.170 -0.001 0.000 0.280 126 I C 1.640 177.382 176.117 -0.625 0.000 1.320 126 I CA 1.365 62.386 61.300 -0.465 0.000 1.413 126 I CB -0.347 37.267 38.000 -0.644 0.000 1.060 126 I HN 0.199 nan 8.210 nan 0.000 0.500 127 F N 1.173 121.027 119.950 -0.159 0.000 2.639 127 F HA 0.321 4.847 4.527 -0.001 0.000 0.302 127 F C 1.164 176.866 175.800 -0.163 0.000 1.097 127 F CA -0.627 57.246 58.000 -0.212 0.000 1.294 127 F CB -0.202 38.618 39.000 -0.300 0.000 1.027 127 F HN 0.054 nan 8.300 nan 0.000 0.550 128 E N 1.340 121.542 120.200 0.002 0.000 2.417 128 E HA 0.207 4.556 4.350 -0.001 0.000 0.261 128 E C 1.196 177.804 176.600 0.013 0.000 1.000 128 E CA 0.984 57.384 56.400 0.000 0.000 0.919 128 E CB 0.628 30.325 29.700 -0.006 0.000 0.955 128 E HN 0.587 nan 8.360 nan 0.000 0.455 129 G N 2.996 111.815 108.800 0.031 0.000 2.141 129 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.242 129 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.242 129 G C 0.356 175.340 174.900 0.140 0.000 0.982 129 G CA 0.193 45.333 45.100 0.067 0.000 0.662 129 G HN 0.870 nan 8.290 nan 0.000 0.527 130 A N -0.131 122.747 122.820 0.095 0.000 2.462 130 A HA 0.734 5.053 4.320 -0.001 0.000 0.243 130 A C 0.022 177.717 177.584 0.185 0.000 1.076 130 A CA 0.822 52.911 52.037 0.087 0.000 0.773 130 A CB 0.157 19.160 19.000 0.004 0.000 1.010 130 A HN 1.878 nan 8.150 nan 0.000 0.493 131 Y N -0.791 119.507 120.300 -0.002 0.000 2.728 131 Y HA 0.803 5.352 4.550 -0.001 0.000 0.330 131 Y C 0.299 176.217 175.900 0.031 0.000 1.234 131 Y CA -0.638 57.468 58.100 0.010 0.000 1.070 131 Y CB 0.520 38.985 38.460 0.008 0.000 1.300 131 Y HN 1.885 nan 8.280 nan 0.000 0.467 132 G N 0.680 109.546 108.800 0.111 0.000 2.318 132 G HA2 0.300 4.260 3.960 -0.001 0.000 0.367 132 G HA3 0.300 4.260 3.960 -0.001 0.000 0.367 132 G C -1.957 173.001 174.900 0.098 0.000 1.260 132 G CA -0.461 44.653 45.100 0.023 0.000 1.055 132 G HN 1.207 nan 8.290 nan 0.000 0.484 133 Q N -1.644 118.232 119.800 0.127 0.000 2.445 133 Q HA 0.818 5.157 4.340 -0.001 0.000 0.281 133 Q C -1.283 174.835 176.000 0.197 0.000 1.101 133 Q CA -1.054 54.848 55.803 0.165 0.000 0.833 133 Q CB 2.780 31.613 28.738 0.158 0.000 1.416 133 Q HN 1.810 nan 8.270 nan 0.000 0.451 134 V N 0.553 120.526 119.914 0.099 0.000 2.638 134 V HA 0.477 4.597 4.120 -0.001 0.000 0.306 134 V C -1.257 174.792 176.094 -0.075 0.000 1.052 134 V CA -0.740 61.427 62.300 -0.222 0.000 0.885 134 V CB 1.914 33.237 31.823 -0.834 0.000 0.999 134 V HN 0.875 nan 8.190 nan 0.000 0.424 135 K N 5.307 125.621 120.400 -0.143 0.000 2.249 135 K HA 0.507 4.827 4.320 -0.001 0.000 0.280 135 K C -1.034 175.329 176.600 -0.394 0.000 1.033 135 K CA -0.512 55.624 56.287 -0.252 0.000 0.946 135 K CB 1.173 33.628 32.500 -0.075 0.000 1.005 135 K HN 0.785 nan 8.250 nan 0.000 0.469 136 L N 4.858 125.798 121.223 -0.471 0.000 2.318 136 L HA 0.288 4.628 4.340 -0.001 0.000 0.277 136 L C -1.203 175.417 176.870 -0.416 0.000 1.008 136 L CA -0.357 54.164 54.840 -0.532 0.000 0.846 136 L CB 1.188 43.072 42.059 -0.292 0.000 1.220 136 L HN 0.703 nan 8.230 nan 0.000 0.423 137 Q N 4.301 123.873 119.800 -0.380 0.000 2.325 137 Q HA 0.347 4.687 4.340 -0.001 0.000 0.262 137 Q C -0.893 175.041 176.000 -0.111 0.000 0.968 137 Q CA -0.487 55.219 55.803 -0.162 0.000 0.877 137 Q CB 2.613 31.352 28.738 0.003 0.000 1.253 137 Q HN 0.609 nan 8.270 nan 0.000 0.448 138 Q N 1.542 121.316 119.800 -0.042 0.000 2.317 138 Q HA 0.230 4.570 4.340 -0.001 0.000 0.229 138 Q C -0.199 175.834 176.000 0.055 0.000 0.984 138 Q CA 0.108 55.929 55.803 0.031 0.000 0.911 138 Q CB 0.913 29.711 28.738 0.100 0.000 1.217 138 Q HN 0.567 nan 8.270 nan 0.000 0.501 139 L N 0.013 121.288 121.223 0.088 0.000 2.598 139 L HA 0.257 4.596 4.340 -0.001 0.000 0.205 139 L C -0.610 176.313 176.870 0.090 0.000 1.054 139 L CA 0.235 55.126 54.840 0.086 0.000 0.934 139 L CB 0.707 42.834 42.059 0.114 0.000 1.704 139 L HN 0.261 nan 8.230 nan 0.000 0.491 140 V N -0.395 119.583 119.914 0.105 0.000 2.668 140 V HA 0.343 4.463 4.120 -0.001 0.000 0.304 140 V C -1.573 174.609 176.094 0.146 0.000 1.071 140 V CA -0.754 61.612 62.300 0.110 0.000 0.894 140 V CB 2.078 33.941 31.823 0.068 0.000 1.008 140 V HN 0.123 nan 8.190 nan 0.000 0.425 141 Y N 7.525 127.863 120.300 0.062 0.000 2.313 141 Y HA 0.656 5.206 4.550 -0.000 0.000 0.332 141 Y C -1.628 174.315 175.900 0.071 0.000 1.071 141 Y CA -1.527 56.620 58.100 0.078 0.000 1.169 141 Y CB 2.095 40.613 38.460 0.096 0.000 1.192 141 Y HN 0.512 nan 8.280 nan 0.000 0.487 142 P HA 0.202 nan 4.420 nan 0.000 0.235 142 P C -0.410 176.731 177.300 -0.266 0.000 1.870 142 P CA -0.218 62.454 63.100 -0.713 0.000 1.086 142 P CB 0.347 31.436 31.700 -1.019 0.000 1.797 143 T N -3.319 111.173 114.554 -0.102 0.000 2.969 143 T HA 0.279 4.628 4.350 -0.001 0.000 0.258 143 T C 0.510 175.223 174.700 0.022 0.000 0.962 143 T CA 0.003 62.078 62.100 -0.042 0.000 0.903 143 T CB 0.371 69.227 68.868 -0.019 0.000 1.177 143 T HN 0.037 nan 8.240 nan 0.000 0.511 144 K N 0.968 121.399 120.400 0.052 0.000 2.507 144 K HA 0.684 5.004 4.320 -0.001 0.000 0.251 144 K C -2.048 174.628 176.600 0.127 0.000 0.943 144 K CA -0.700 55.660 56.287 0.122 0.000 0.794 144 K CB 2.383 34.960 32.500 0.129 0.000 1.188 144 K HN -0.029 nan 8.250 nan 0.000 0.428 145 L N 2.929 124.242 121.223 0.150 0.000 2.408 145 L HA 0.521 4.861 4.340 -0.001 0.000 0.268 145 L C -1.187 175.708 176.870 0.041 0.000 0.986 145 L CA -0.562 54.286 54.840 0.013 0.000 0.820 145 L CB 1.374 43.330 42.059 -0.173 0.000 1.303 145 L HN 0.516 nan 8.230 nan 0.000 0.411 146 F N 2.700 122.470 119.950 -0.300 0.000 2.469 146 F HA 0.659 5.186 4.527 -0.001 0.000 0.332 146 F C -1.184 174.340 175.800 -0.460 0.000 1.103 146 F CA -0.630 57.134 58.000 -0.393 0.000 0.979 146 F CB 1.028 39.802 39.000 -0.376 0.000 1.137 146 F HN 0.304 nan 8.300 nan 0.000 0.463 147 Y N 2.209 121.929 120.300 -0.967 0.000 2.446 147 Y HA 0.510 5.060 4.550 -0.000 0.000 0.345 147 Y C -0.210 175.049 175.900 -1.070 0.000 0.984 147 Y CA -0.911 56.673 58.100 -0.861 0.000 1.058 147 Y CB 2.432 40.464 38.460 -0.713 0.000 1.220 147 Y HN 0.455 nan 8.280 nan 0.000 0.455 148 T N 3.911 118.047 114.554 -0.696 0.000 2.864 148 T HA 0.374 4.724 4.350 -0.001 0.000 0.310 148 T C -0.952 173.224 174.700 -0.874 0.000 1.040 148 T CA -0.626 61.047 62.100 -0.711 0.000 0.977 148 T CB -0.307 68.197 68.868 -0.606 0.000 0.976 148 T HN 0.221 nan 8.240 nan 0.000 0.459 149 F N 2.770 122.373 119.950 -0.577 0.000 2.444 149 F HA 0.293 4.820 4.527 -0.000 0.000 0.360 149 F C 0.191 175.688 175.800 -0.506 0.000 1.106 149 F CA -0.845 56.871 58.000 -0.474 0.000 1.170 149 F CB 0.316 39.072 39.000 -0.408 0.000 1.113 149 F HN 0.548 nan 8.300 nan 0.000 0.521 150 Y N 4.783 125.095 120.300 0.020 0.000 2.724 150 Y HA 0.331 4.881 4.550 -0.001 0.000 0.332 150 Y C -0.153 175.708 175.900 -0.066 0.000 1.276 150 Y CA -0.648 57.438 58.100 -0.023 0.000 1.597 150 Y CB -0.270 38.169 38.460 -0.037 0.000 1.584 150 Y HN 0.323 nan 8.280 nan 0.000 0.478 151 L N 3.879 125.102 121.223 -0.000 0.000 2.278 151 L HA 0.344 4.684 4.340 -0.001 0.000 0.287 151 L C 0.073 176.833 176.870 -0.183 0.000 1.072 151 L CA -0.135 54.651 54.840 -0.090 0.000 0.819 151 L CB 0.424 42.426 42.059 -0.095 0.000 1.176 151 L HN 0.402 nan 8.230 nan 0.000 0.435 152 K N 1.262 121.433 120.400 -0.382 0.000 2.280 152 K HA 0.744 5.063 4.320 -0.001 0.000 0.234 152 K C 0.850 177.193 176.600 -0.428 0.000 1.028 152 K CA -0.278 55.682 56.287 -0.545 0.000 0.882 152 K CB 1.673 33.512 32.500 -1.101 0.000 1.194 152 K HN 0.617 nan 8.250 nan 0.000 0.458 153 G N -0.190 108.520 108.800 -0.151 0.000 2.217 153 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.246 153 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.246 153 G C -0.286 174.644 174.900 0.050 0.000 0.990 153 G CA -0.261 44.931 45.100 0.153 0.000 0.627 153 G HN 0.241 nan 8.290 nan 0.000 0.522 154 L N 0.865 122.071 121.223 -0.029 0.000 2.439 154 L HA 0.659 4.999 4.340 -0.001 0.000 0.269 154 L C 1.798 178.635 176.870 -0.055 0.000 1.179 154 L CA 1.003 55.806 54.840 -0.062 0.000 0.828 154 L CB 1.105 43.089 42.059 -0.126 0.000 1.106 154 L HN 0.419 nan 8.230 nan 0.000 0.467 155 A N 2.533 125.314 122.820 -0.066 0.000 2.218 155 A HA 0.173 4.493 4.320 -0.001 0.000 0.209 155 A C 0.523 178.064 177.584 -0.071 0.000 1.168 155 A CA 0.482 52.486 52.037 -0.054 0.000 0.804 155 A CB -0.545 18.427 19.000 -0.047 0.000 0.834 155 A HN 0.841 nan 8.150 nan 0.000 0.482 156 N N -0.522 118.115 118.700 -0.104 0.000 2.494 156 N HA 0.310 5.050 4.740 -0.001 0.000 0.270 156 N C -1.950 173.480 175.510 -0.134 0.000 1.285 156 N CA -0.915 52.067 53.050 -0.113 0.000 0.812 156 N CB 1.330 39.740 38.487 -0.129 0.000 1.557 156 N HN -0.017 nan 8.380 nan 0.000 0.487 157 D N 1.248 121.580 120.400 -0.113 0.000 2.443 157 D HA 0.113 4.753 4.640 -0.001 0.000 0.239 157 D C 0.197 176.394 176.300 -0.170 0.000 1.136 157 D CA 0.271 54.201 54.000 -0.117 0.000 0.879 157 D CB 0.714 41.463 40.800 -0.085 0.000 1.195 157 D HN 0.265 nan 8.370 nan 0.000 0.443 158 L N 2.753 123.859 121.223 -0.194 0.000 2.482 158 L HA 0.121 4.461 4.340 -0.001 0.000 0.273 158 L C -1.771 174.949 176.870 -0.249 0.000 1.228 158 L CA -1.342 53.333 54.840 -0.275 0.000 0.827 158 L CB -0.292 41.621 42.059 -0.242 0.000 1.099 158 L HN 0.154 nan 8.230 nan 0.000 0.494 159 P HA 0.033 nan 4.420 nan 0.000 0.267 159 P C 0.669 177.879 177.300 -0.151 0.000 1.205 159 P CA -0.044 62.880 63.100 -0.293 0.000 0.765 159 P CB 0.517 31.834 31.700 -0.638 0.000 0.828 160 L N 3.064 124.249 121.223 -0.064 0.000 2.043 160 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 160 L C 2.124 178.999 176.870 0.007 0.000 1.075 160 L CA 1.771 56.599 54.840 -0.021 0.000 0.752 160 L CB -0.928 41.134 42.059 0.005 0.000 0.891 160 L HN 0.532 nan 8.230 nan 0.000 0.432 161 E N 0.539 120.760 120.200 0.036 0.000 2.338 161 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 161 E C 1.959 178.613 176.600 0.089 0.000 1.007 161 E CA 0.892 57.344 56.400 0.086 0.000 0.849 161 E CB -0.195 29.597 29.700 0.153 0.000 0.774 161 E HN 0.574 nan 8.360 nan 0.000 0.506 162 L N 1.244 122.476 121.223 0.016 0.000 2.529 162 L HA 0.077 4.416 4.340 -0.001 0.000 0.223 162 L C 1.925 178.813 176.870 0.030 0.000 1.113 162 L CA 1.015 55.876 54.840 0.035 0.000 0.861 162 L CB 0.147 42.150 42.059 -0.094 0.000 1.012 162 L HN 0.234 nan 8.230 nan 0.000 0.461 163 T N -3.267 111.292 114.554 0.007 0.000 3.176 163 T HA 0.213 4.563 4.350 -0.001 0.000 0.263 163 T C 0.976 175.704 174.700 0.046 0.000 1.021 163 T CA -0.167 61.942 62.100 0.015 0.000 0.905 163 T CB -0.002 68.855 68.868 -0.019 0.000 1.057 163 T HN 0.137 nan 8.240 nan 0.000 0.558 164 G N 1.554 110.395 108.800 0.068 0.000 2.391 164 G HA2 0.303 4.262 3.960 -0.001 0.000 0.234 164 G HA3 0.303 4.262 3.960 -0.001 0.000 0.234 164 G C 0.121 175.074 174.900 0.089 0.000 1.284 164 G CA -0.350 44.795 45.100 0.076 0.000 0.873 164 G HN 0.369 nan 8.290 nan 0.000 0.549 165 T N 4.593 119.192 114.554 0.076 0.000 2.819 165 T HA 0.121 4.471 4.350 -0.001 0.000 0.282 165 T C -1.687 173.083 174.700 0.117 0.000 1.013 165 T CA -0.040 62.110 62.100 0.083 0.000 1.159 165 T CB 0.434 69.340 68.868 0.063 0.000 1.007 165 T HN 0.333 nan 8.240 nan 0.000 0.514 166 P HA 0.185 nan 4.420 nan 0.000 0.270 166 P C -0.551 176.843 177.300 0.157 0.000 1.223 166 P CA -0.489 62.740 63.100 0.215 0.000 0.785 166 P CB 0.468 32.343 31.700 0.293 0.000 0.923 167 V N 4.707 124.737 119.914 0.193 0.000 2.432 167 V HA 0.199 4.318 4.120 -0.001 0.000 0.275 167 V C -1.962 174.144 176.094 0.021 0.000 1.043 167 V CA -1.612 60.742 62.300 0.090 0.000 0.925 167 V CB 0.699 32.551 31.823 0.049 0.000 0.985 167 V HN 0.561 nan 8.190 nan 0.000 0.466 168 P HA 0.097 nan 4.420 nan 0.000 0.261 168 P C -2.358 174.846 177.300 -0.160 0.000 1.183 168 P CA -0.555 62.474 63.100 -0.118 0.000 0.761 168 P CB -0.150 31.513 31.700 -0.062 0.000 0.785 169 P HA 0.106 nan 4.420 nan 0.000 0.271 169 P C -0.519 176.726 177.300 -0.091 0.000 1.218 169 P CA 0.149 63.118 63.100 -0.218 0.000 0.780 169 P CB 0.847 32.262 31.700 -0.475 0.000 0.901 170 S N 0.334 116.015 115.700 -0.032 0.000 2.636 170 S HA 0.246 4.716 4.470 -0.001 0.000 0.266 170 S C 0.794 175.391 174.600 -0.004 0.000 1.147 170 S CA -0.637 57.549 58.200 -0.023 0.000 0.815 170 S CB 1.142 64.319 63.200 -0.038 0.000 1.119 170 S HN 0.499 nan 8.310 nan 0.000 0.470 171 K N -0.114 120.286 120.400 -0.001 0.000 2.288 171 K HA 0.045 4.364 4.320 -0.001 0.000 0.201 171 K C 0.070 176.660 176.600 -0.017 0.000 1.048 171 K CA 1.391 57.682 56.287 0.006 0.000 0.956 171 K CB -0.395 32.113 32.500 0.013 0.000 0.746 171 K HN 0.574 nan 8.250 nan 0.000 0.461 172 D N 1.864 122.243 120.400 -0.036 0.000 2.388 172 D HA 0.098 4.738 4.640 -0.001 0.000 0.221 172 D C 0.380 176.624 176.300 -0.093 0.000 1.133 172 D CA -0.224 53.744 54.000 -0.054 0.000 0.831 172 D CB 0.043 40.817 40.800 -0.043 0.000 0.962 172 D HN 0.319 nan 8.370 nan 0.000 0.502 173 I N -0.659 119.834 120.570 -0.129 0.000 2.892 173 I HA 0.142 4.311 4.170 -0.001 0.000 0.287 173 I C 0.160 176.133 176.117 -0.239 0.000 1.205 173 I CA 0.156 61.320 61.300 -0.226 0.000 1.409 173 I CB 0.608 38.372 38.000 -0.394 0.000 1.367 173 I HN -0.285 nan 8.210 nan 0.000 0.597 174 E N 4.274 124.312 120.200 -0.270 0.000 2.321 174 E HA 0.426 4.776 4.350 -0.001 0.000 0.278 174 E C -2.651 173.755 176.600 -0.324 0.000 0.902 174 E CA -1.655 54.589 56.400 -0.260 0.000 0.758 174 E CB 1.728 31.324 29.700 -0.173 0.000 1.213 174 E HN 0.491 nan 8.360 nan 0.000 0.426 175 P HA 0.060 nan 4.420 nan 0.000 0.269 175 P C -0.387 176.749 177.300 -0.274 0.000 1.217 175 P CA -0.221 62.574 63.100 -0.508 0.000 0.783 175 P CB 0.425 31.463 31.700 -1.103 0.000 0.898 176 A N 3.314 126.032 122.820 -0.171 0.000 2.531 176 A HA 0.167 4.486 4.320 -0.001 0.000 0.236 176 A C -1.202 176.336 177.584 -0.078 0.000 1.062 176 A CA -0.686 51.298 52.037 -0.089 0.000 0.760 176 A CB -1.174 17.805 19.000 -0.034 0.000 0.995 176 A HN 0.392 nan 8.150 nan 0.000 0.501 177 P HA -0.165 nan 4.420 nan 0.000 0.216 177 P C 0.864 178.153 177.300 -0.019 0.000 1.150 177 P CA 1.602 64.678 63.100 -0.040 0.000 0.843 177 P CB 0.193 31.875 31.700 -0.031 0.000 0.787 178 E N -0.501 119.693 120.200 -0.010 0.000 2.110 178 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 178 E C 2.119 178.724 176.600 0.009 0.000 0.988 178 E CA 1.494 57.894 56.400 0.001 0.000 0.804 178 E CB -1.131 28.573 29.700 0.007 0.000 0.745 178 E HN 0.164 nan 8.360 nan 0.000 0.458 179 A N 1.194 124.033 122.820 0.032 0.000 1.873 179 A HA -0.204 4.116 4.320 -0.001 0.000 0.215 179 A C 1.862 179.538 177.584 0.153 0.000 1.186 179 A CA 1.582 53.680 52.037 0.102 0.000 0.616 179 A CB -0.327 18.793 19.000 0.200 0.000 0.823 179 A HN 0.116 nan 8.150 nan 0.000 0.442 180 K N -0.054 120.409 120.400 0.104 0.000 2.209 180 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 180 K C 1.800 178.432 176.600 0.052 0.000 1.048 180 K CA 1.117 57.471 56.287 0.112 0.000 0.940 180 K CB -0.259 32.250 32.500 0.014 0.000 0.729 180 K HN 0.420 nan 8.250 nan 0.000 0.451 181 A N 0.819 123.650 122.820 0.018 0.000 2.251 181 A HA 0.147 4.467 4.320 -0.001 0.000 0.209 181 A C 0.902 178.475 177.584 -0.018 0.000 1.187 181 A CA 0.045 52.083 52.037 0.002 0.000 0.823 181 A CB -0.359 18.641 19.000 0.000 0.000 0.846 181 A HN 0.358 nan 8.150 nan 0.000 0.486 182 L N -1.068 120.121 121.223 -0.056 0.000 4.232 182 L HA -0.239 4.101 4.340 -0.001 0.000 0.415 182 L C -0.213 176.614 176.870 -0.071 0.000 1.168 182 L CA 0.303 55.057 54.840 -0.143 0.000 0.966 182 L CB -2.197 39.793 42.059 -0.116 0.000 2.052 182 L HN 0.517 nan 8.230 nan 0.000 0.887 183 E N 0.450 120.630 120.200 -0.032 0.000 2.392 183 E HA 0.037 4.387 4.350 -0.001 0.000 0.264 183 E C -1.269 175.329 176.600 -0.003 0.000 1.024 183 E CA -1.518 54.878 56.400 -0.005 0.000 0.903 183 E CB 0.574 30.276 29.700 0.002 0.000 0.963 183 E HN 0.008 nan 8.360 nan 0.000 0.432 184 P HA -0.281 nan 4.420 nan 0.000 0.216 184 P C 1.463 178.782 177.300 0.033 0.000 1.154 184 P CA 1.807 64.926 63.100 0.032 0.000 0.865 184 P CB 0.085 31.808 31.700 0.038 0.000 0.789 185 S N -1.447 114.270 115.700 0.028 0.000 2.419 185 S HA -0.084 4.386 4.470 -0.001 0.000 0.235 185 S C 1.980 176.604 174.600 0.040 0.000 1.019 185 S CA 1.392 59.612 58.200 0.034 0.000 0.982 185 S CB -1.617 61.600 63.200 0.028 0.000 0.789 185 S HN 0.249 nan 8.310 nan 0.000 0.490 186 G N 0.996 109.813 108.800 0.027 0.000 3.337 186 G HA2 0.462 4.422 3.960 -0.001 0.000 0.246 186 G HA3 0.462 4.422 3.960 -0.001 0.000 0.246 186 G C 0.098 175.012 174.900 0.023 0.000 1.131 186 G CA 0.296 45.418 45.100 0.036 0.000 0.773 186 G HN 0.860 nan 8.290 nan 0.000 0.544 187 V N -1.623 118.299 119.914 0.014 0.000 3.078 187 V HA 0.790 4.909 4.120 -0.001 0.000 0.311 187 V C -0.202 175.954 176.094 0.103 0.000 1.138 187 V CA -1.699 60.601 62.300 -0.001 0.000 1.007 187 V CB 1.981 33.702 31.823 -0.171 0.000 1.045 187 V HN 0.264 nan 8.190 nan 0.000 0.432 188 I N 0.026 120.696 120.570 0.167 0.000 2.677 188 I HA 0.645 4.815 4.170 -0.001 0.000 0.305 188 I C 0.511 176.718 176.117 0.150 0.000 0.988 188 I CA -0.186 61.219 61.300 0.175 0.000 1.260 188 I CB 1.669 39.817 38.000 0.247 0.000 1.410 188 I HN 0.659 nan 8.210 nan 0.000 0.523 189 S N 3.273 118.997 115.700 0.039 0.000 2.558 189 S HA -0.016 4.454 4.470 -0.001 0.000 0.288 189 S C 0.542 175.136 174.600 -0.010 0.000 1.318 189 S CA 0.081 58.284 58.200 0.005 0.000 1.056 189 S CB -0.312 62.847 63.200 -0.069 0.000 0.853 189 S HN 0.865 nan 8.310 nan 0.000 0.505 190 N N 1.203 119.887 118.700 -0.028 0.000 2.716 190 N HA -0.203 4.537 4.740 -0.001 0.000 0.250 190 N C -0.372 175.048 175.510 -0.150 0.000 1.033 190 N CA 0.840 53.816 53.050 -0.123 0.000 0.727 190 N CB -1.548 36.877 38.487 -0.105 0.000 0.950 190 N HN 0.774 nan 8.380 nan 0.000 0.541 191 Y N -1.144 119.148 120.300 -0.013 0.000 2.805 191 Y HA 0.154 4.704 4.550 -0.001 0.000 0.337 191 Y C 0.828 176.712 175.900 -0.026 0.000 1.252 191 Y CA -0.447 57.651 58.100 -0.003 0.000 1.515 191 Y CB 0.171 38.627 38.460 -0.007 0.000 1.305 191 Y HN -0.004 nan 8.280 nan 0.000 0.600 192 T N 4.935 119.489 114.554 0.001 0.000 2.869 192 T HA 0.265 4.614 4.350 -0.001 0.000 0.295 192 T C -0.309 174.353 174.700 -0.063 0.000 0.987 192 T CA -0.364 61.676 62.100 -0.100 0.000 1.109 192 T CB 0.570 69.415 68.868 -0.039 0.000 0.932 192 T HN 0.801 nan 8.240 nan 0.000 0.518 193 N N 0.000 118.613 118.700 -0.145 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 193 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667