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 1z8k_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 0.000 176.574 176.600 -0.043 0.000 0.988 20 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 20 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 21 V N 4.308 124.208 119.914 -0.024 0.000 2.432 21 V HA 0.262 4.382 4.120 -0.001 0.000 0.275 21 V C -0.192 175.895 176.094 -0.011 0.000 1.043 21 V CA -0.272 62.019 62.300 -0.015 0.000 0.925 21 V CB 1.384 33.236 31.823 0.048 0.000 0.985 21 V HN 0.659 nan 8.190 nan 0.000 0.466 22 Q N 3.808 123.586 119.800 -0.038 0.000 2.348 22 Q HA 0.388 4.728 4.340 -0.001 0.000 0.265 22 Q C -0.613 175.355 176.000 -0.054 0.000 0.998 22 Q CA -0.384 55.391 55.803 -0.047 0.000 0.831 22 Q CB 2.126 30.816 28.738 -0.080 0.000 1.251 22 Q HN 0.686 nan 8.270 nan 0.000 0.456 23 E N 2.157 122.328 120.200 -0.047 0.000 2.316 23 E HA 0.272 4.622 4.350 -0.001 0.000 0.275 23 E C -1.008 175.527 176.600 -0.108 0.000 1.029 23 E CA -0.341 55.987 56.400 -0.119 0.000 0.871 23 E CB 0.937 30.581 29.700 -0.094 0.000 1.022 23 E HN 0.213 nan 8.360 nan 0.000 0.418 24 L N 2.081 123.228 121.223 -0.127 0.000 2.406 24 L HA 0.357 4.697 4.340 -0.001 0.000 0.272 24 L C -1.148 175.698 176.870 -0.039 0.000 0.980 24 L CA -0.189 54.610 54.840 -0.069 0.000 0.831 24 L CB 2.028 44.016 42.059 -0.120 0.000 1.253 24 L HN 0.298 nan 8.230 nan 0.000 0.406 25 S N 3.654 119.332 115.700 -0.037 0.000 2.537 25 S HA 0.935 5.405 4.470 -0.001 0.000 0.301 25 S C -0.783 173.819 174.600 0.002 0.000 1.092 25 S CA -0.433 57.672 58.200 -0.158 0.000 1.048 25 S CB 1.860 64.946 63.200 -0.191 0.000 1.053 25 S HN 0.740 nan 8.310 nan 0.000 0.501 26 V N 0.164 120.031 119.914 -0.077 0.000 3.114 26 V HA 0.675 4.794 4.120 -0.001 0.000 0.308 26 V C -2.087 174.089 176.094 0.137 0.000 1.168 26 V CA -1.012 61.386 62.300 0.163 0.000 1.015 26 V CB 1.197 33.172 31.823 0.253 0.000 1.050 26 V HN 0.791 nan 8.190 nan 0.000 0.433 27 Y N 0.676 121.207 120.300 0.386 0.000 2.352 27 Y HA 0.629 5.178 4.550 -0.001 0.000 0.339 27 Y C 0.322 176.456 175.900 0.391 0.000 0.992 27 Y CA -0.212 58.140 58.100 0.421 0.000 1.100 27 Y CB 1.883 40.558 38.460 0.359 0.000 1.192 27 Y HN 0.874 nan 8.280 nan 0.000 0.458 28 E N 4.930 125.445 120.200 0.525 0.000 2.133 28 E HA 0.546 4.896 4.350 -0.001 0.000 0.274 28 E C -1.463 175.323 176.600 0.309 0.000 0.930 28 E CA -0.346 56.282 56.400 0.381 0.000 0.770 28 E CB 0.739 30.690 29.700 0.418 0.000 1.104 28 E HN 0.629 nan 8.360 nan 0.000 0.403 29 I N 3.831 124.564 120.570 0.273 0.000 2.498 29 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 29 I C -0.398 175.798 176.117 0.132 0.000 1.032 29 I CA -1.111 60.315 61.300 0.211 0.000 1.073 29 I CB 1.856 40.015 38.000 0.266 0.000 1.251 29 I HN 0.432 nan 8.210 nan 0.000 0.426 30 N N 5.324 124.066 118.700 0.069 0.000 2.437 30 N HA 0.142 4.882 4.740 -0.001 0.000 0.243 30 N C 0.213 175.741 175.510 0.030 0.000 1.041 30 N CA 0.011 53.080 53.050 0.032 0.000 0.940 30 N CB 0.725 39.204 38.487 -0.013 0.000 1.133 30 N HN 0.545 nan 8.380 nan 0.000 0.506 31 E N 3.623 123.847 120.200 0.040 0.000 2.437 31 E HA 0.123 4.473 4.350 -0.001 0.000 0.189 31 E C 0.311 176.909 176.600 -0.004 0.000 1.054 31 E CA -0.048 56.369 56.400 0.029 0.000 0.874 31 E CB 0.065 29.799 29.700 0.057 0.000 1.011 31 E HN 0.618 nan 8.360 nan 0.000 0.474 32 L N 0.748 121.960 121.223 -0.019 0.000 4.759 32 L HA -0.246 4.094 4.340 -0.001 0.000 0.419 32 L C 0.243 177.061 176.870 -0.086 0.000 1.093 32 L CA 0.897 55.711 54.840 -0.044 0.000 1.037 32 L CB -1.523 40.514 42.059 -0.035 0.000 2.095 32 L HN 0.295 nan 8.230 nan 0.000 0.739 33 D N -0.787 119.560 120.400 -0.088 0.000 2.501 33 D HA 0.138 4.778 4.640 -0.001 0.000 0.224 33 D C 1.121 177.318 176.300 -0.171 0.000 1.202 33 D CA -0.316 53.603 54.000 -0.134 0.000 0.829 33 D CB 0.264 41.024 40.800 -0.066 0.000 1.023 33 D HN 0.400 nan 8.370 nan 0.000 0.499 34 R N 0.114 120.528 120.500 -0.143 0.000 2.629 34 R HA 0.157 4.497 4.340 -0.001 0.000 0.386 34 R C -0.196 176.119 176.300 0.026 0.000 1.071 34 R CA -0.557 55.513 56.100 -0.050 0.000 1.104 34 R CB -0.102 30.198 30.300 0.001 0.000 1.370 34 R HN 0.156 nan 8.270 nan 0.000 0.574 35 H N -1.134 117.938 119.070 0.003 0.000 2.958 35 H HA -0.167 4.389 4.556 -0.001 0.000 0.274 35 H C -0.315 175.021 175.328 0.013 0.000 1.184 35 H CA 1.203 57.254 56.048 0.006 0.000 1.143 35 H CB -1.404 28.357 29.762 -0.000 0.000 1.297 35 H HN 0.193 nan 8.280 nan 0.000 0.356 36 S N 1.175 116.914 115.700 0.065 0.000 2.536 36 S HA 0.537 5.006 4.470 -0.001 0.000 0.298 36 S C -2.179 172.446 174.600 0.041 0.000 1.083 36 S CA -1.182 57.060 58.200 0.069 0.000 0.995 36 S CB 2.217 65.459 63.200 0.069 0.000 1.058 36 S HN 0.099 nan 8.310 nan 0.000 0.488 37 P HA 0.375 nan 4.420 nan 0.000 0.276 37 P C -1.434 175.927 177.300 0.101 0.000 1.252 37 P CA -0.602 62.550 63.100 0.085 0.000 0.802 37 P CB 0.495 32.230 31.700 0.057 0.000 1.035 38 K N 1.636 122.103 120.400 0.111 0.000 2.394 38 K HA 0.454 4.774 4.320 -0.001 0.000 0.260 38 K C -0.898 175.780 176.600 0.129 0.000 0.967 38 K CA -0.547 55.803 56.287 0.105 0.000 0.855 38 K CB -0.220 32.328 32.500 0.079 0.000 1.101 38 K HN 0.330 nan 8.250 nan 0.000 0.433 39 I N 5.910 126.567 120.570 0.145 0.000 2.331 39 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 39 I C -0.364 175.839 176.117 0.142 0.000 0.998 39 I CA -0.709 60.708 61.300 0.195 0.000 1.267 39 I CB 0.880 39.023 38.000 0.238 0.000 1.386 39 I HN 0.385 nan 8.210 nan 0.000 0.476 40 L N 6.759 128.071 121.223 0.148 0.000 2.277 40 L HA 0.408 4.748 4.340 -0.001 0.000 0.284 40 L C -0.183 176.753 176.870 0.110 0.000 1.028 40 L CA -0.715 54.189 54.840 0.105 0.000 0.835 40 L CB 0.811 42.922 42.059 0.087 0.000 1.215 40 L HN 0.437 nan 8.230 nan 0.000 0.425 41 K N 2.858 123.309 120.400 0.085 0.000 2.248 41 K HA 0.321 4.640 4.320 -0.001 0.000 0.281 41 K C 0.218 176.842 176.600 0.040 0.000 1.054 41 K CA 0.000 56.330 56.287 0.071 0.000 0.903 41 K CB 0.693 33.224 32.500 0.050 0.000 1.077 41 K HN 0.426 nan 8.250 nan 0.000 0.474 42 N N 1.961 120.664 118.700 0.004 0.000 2.149 42 N HA 0.095 4.835 4.740 -0.001 0.000 0.229 42 N C -0.699 174.656 175.510 -0.258 0.000 1.284 42 N CA -0.112 52.886 53.050 -0.085 0.000 0.864 42 N CB 0.715 39.153 38.487 -0.081 0.000 1.169 42 N HN 0.538 nan 8.380 nan 0.000 0.478 43 A N 1.092 123.815 122.820 -0.161 0.000 2.462 43 A HA 0.354 4.673 4.320 -0.001 0.000 0.243 43 A C -0.478 177.029 177.584 -0.128 0.000 1.076 43 A CA 0.070 51.978 52.037 -0.216 0.000 0.773 43 A CB -0.302 18.666 19.000 -0.053 0.000 1.010 43 A HN 0.063 nan 8.150 nan 0.000 0.493 44 F N 2.254 122.213 119.950 0.016 0.000 2.626 44 F HA 0.454 4.980 4.527 -0.001 0.000 0.353 44 F C 1.069 176.865 175.800 -0.007 0.000 1.230 44 F CA 0.240 58.242 58.000 0.004 0.000 1.298 44 F CB -0.463 38.541 39.000 0.006 0.000 1.670 44 F HN 0.429 nan 8.300 nan 0.000 0.633 45 S N 1.139 116.919 115.700 0.133 0.000 2.543 45 S HA 0.659 5.129 4.470 -0.001 0.000 0.274 45 S C -0.567 174.026 174.600 -0.012 0.000 1.149 45 S CA -0.733 57.492 58.200 0.043 0.000 0.866 45 S CB 0.740 63.947 63.200 0.012 0.000 1.111 45 S HN 0.253 nan 8.310 nan 0.000 0.457 49 G N 1.108 110.016 108.800 0.181 0.000 2.684 49 G HA2 0.560 4.520 3.960 -0.001 0.000 0.290 49 G HA3 0.560 4.520 3.960 -0.001 0.000 0.290 49 G C -2.023 172.901 174.900 0.041 0.000 1.425 49 G CA -1.147 43.998 45.100 0.076 0.000 0.822 49 G HN 0.701 nan 8.290 nan 0.000 0.482 50 L N 0.930 122.156 121.223 0.005 0.000 2.615 50 L HA 0.374 4.713 4.340 -0.001 0.000 0.284 50 L C 1.533 178.385 176.870 -0.030 0.000 1.237 50 L CA 2.876 57.711 54.840 -0.008 0.000 0.905 50 L CB 0.501 42.553 42.059 -0.013 0.000 1.149 50 L HN 1.848 nan 8.230 nan 0.000 0.499 51 G N 2.424 111.218 108.800 -0.011 0.000 2.339 51 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.209 51 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.209 51 G C -0.012 174.902 174.900 0.023 0.000 1.015 51 G CA 0.001 45.082 45.100 -0.031 0.000 0.635 51 G HN 0.624 nan 8.290 nan 0.000 0.499 52 D N 1.418 121.863 120.400 0.075 0.000 2.351 52 D HA 0.577 5.216 4.640 -0.001 0.000 0.251 52 D C 0.542 176.942 176.300 0.167 0.000 1.137 52 D CA 0.368 54.464 54.000 0.161 0.000 0.879 52 D CB 1.306 42.296 40.800 0.317 0.000 1.181 52 D HN 0.375 nan 8.370 nan 0.000 0.448 53 L N 1.406 122.728 121.223 0.165 0.000 2.346 53 L HA 0.535 4.875 4.340 -0.001 0.000 0.274 53 L C -0.441 176.534 176.870 0.175 0.000 1.007 53 L CA -1.034 53.899 54.840 0.154 0.000 0.818 53 L CB 2.206 44.330 42.059 0.107 0.000 1.284 53 L HN 0.016 nan 8.230 nan 0.000 0.424 54 V N 2.714 122.727 119.914 0.165 0.000 2.454 54 V HA 0.249 4.369 4.120 -0.001 0.000 0.267 54 V C -2.333 173.857 176.094 0.160 0.000 0.993 54 V CA -1.442 60.947 62.300 0.149 0.000 0.836 54 V CB 1.127 33.005 31.823 0.091 0.000 1.055 54 V HN 0.553 nan 8.190 nan 0.000 0.452 55 P HA 0.344 nan 4.420 nan 0.000 0.269 55 P C -0.731 176.638 177.300 0.116 0.000 1.209 55 P CA 0.260 63.397 63.100 0.062 0.000 0.776 55 P CB 0.380 32.083 31.700 0.006 0.000 0.876 56 F N -1.656 118.228 119.950 -0.110 0.000 2.686 56 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 56 F C -1.222 174.500 175.800 -0.130 0.000 1.128 56 F CA -0.924 56.996 58.000 -0.134 0.000 0.946 56 F CB 1.589 40.457 39.000 -0.221 0.000 1.336 56 F HN 0.286 nan 8.300 nan 0.000 0.457 57 T N 1.959 116.513 114.554 0.000 0.000 3.483 57 T HA 0.434 4.784 4.350 -0.001 0.000 0.329 57 T C -1.957 172.768 174.700 0.041 0.000 1.014 57 T CA -0.568 61.486 62.100 -0.077 0.000 1.056 57 T CB 0.582 69.374 68.868 -0.127 0.000 1.090 57 T HN 0.822 nan 8.240 nan 0.000 0.460 58 N N 2.895 121.631 118.700 0.060 0.000 2.531 58 N HA 0.546 5.286 4.740 -0.001 0.000 0.290 58 N C -0.647 174.865 175.510 0.004 0.000 1.257 58 N CA -0.780 52.296 53.050 0.043 0.000 0.863 58 N CB 1.641 40.165 38.487 0.062 0.000 1.320 58 N HN 0.580 nan 8.380 nan 0.000 0.538 59 K N 0.364 120.769 120.400 0.008 0.000 2.154 59 K HA 0.409 4.729 4.320 -0.001 0.000 0.264 59 K C -0.752 175.799 176.600 -0.081 0.000 1.008 59 K CA -0.466 55.773 56.287 -0.080 0.000 0.937 59 K CB 0.782 33.215 32.500 -0.112 0.000 1.002 59 K HN 0.209 nan 8.250 nan 0.000 0.469 60 L N 2.834 123.921 121.223 -0.227 0.000 2.385 60 L HA 0.418 4.758 4.340 -0.001 0.000 0.273 60 L C -1.697 175.015 176.870 -0.263 0.000 0.990 60 L CA -0.412 54.356 54.840 -0.120 0.000 0.821 60 L CB 1.011 42.975 42.059 -0.159 0.000 1.279 60 L HN 0.496 nan 8.230 nan 0.000 0.412 61 Y N 0.821 121.203 120.300 0.137 0.000 2.562 61 Y HA 0.602 5.152 4.550 -0.001 0.000 0.343 61 Y C 0.696 176.732 175.900 0.226 0.000 1.025 61 Y CA -0.660 57.533 58.100 0.155 0.000 1.082 61 Y CB 1.809 40.363 38.460 0.156 0.000 1.264 61 Y HN 0.694 nan 8.280 nan 0.000 0.478 62 T N -1.964 112.824 114.554 0.389 0.000 2.855 62 T HA 0.128 4.477 4.350 -0.001 0.000 0.314 62 T C 1.411 176.362 174.700 0.419 0.000 1.077 62 T CA -0.006 62.301 62.100 0.344 0.000 1.095 62 T CB 0.754 69.782 68.868 0.268 0.000 0.987 62 T HN 0.913 nan 8.240 nan 0.000 0.546 63 G N 0.984 110.003 108.800 0.365 0.000 2.448 63 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.219 63 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.219 63 G C 1.046 176.221 174.900 0.457 0.000 1.127 63 G CA 0.835 46.205 45.100 0.450 0.000 0.766 63 G HN 0.949 nan 8.290 nan 0.000 0.552 64 D N -0.209 120.365 120.400 0.291 0.000 2.340 64 D HA 0.083 4.723 4.640 -0.001 0.000 0.220 64 D C 1.540 177.923 176.300 0.138 0.000 1.039 64 D CA -0.374 53.742 54.000 0.194 0.000 0.866 64 D CB -0.288 40.592 40.800 0.133 0.000 0.913 64 D HN 0.313 nan 8.370 nan 0.000 0.523 65 L N -1.425 119.906 121.223 0.180 0.000 4.813 65 L HA -0.323 4.016 4.340 -0.001 0.000 0.434 65 L C 1.467 178.360 176.870 0.038 0.000 1.106 65 L CA 1.068 55.937 54.840 0.048 0.000 0.991 65 L CB -1.281 40.682 42.059 -0.160 0.000 2.005 65 L HN 0.114 nan 8.230 nan 0.000 0.817 66 K N -0.098 120.360 120.400 0.097 0.000 2.305 66 K HA 0.093 4.413 4.320 -0.001 0.000 0.199 66 K C 0.489 177.157 176.600 0.113 0.000 1.047 66 K CA 0.788 57.122 56.287 0.078 0.000 0.976 66 K CB 0.218 32.764 32.500 0.076 0.000 0.765 66 K HN 0.275 nan 8.250 nan 0.000 0.474 67 K N 0.892 121.403 120.400 0.185 0.000 2.464 67 K HA 0.262 4.582 4.320 -0.001 0.000 0.253 67 K C -1.065 175.693 176.600 0.264 0.000 0.933 67 K CA -1.002 55.397 56.287 0.187 0.000 0.801 67 K CB 2.341 34.937 32.500 0.160 0.000 1.271 67 K HN -0.198 nan 8.250 nan 0.000 0.430 68 R N 1.735 122.317 120.500 0.136 0.000 2.347 68 R HA 0.058 4.398 4.340 -0.001 0.000 0.304 68 R C 0.588 176.860 176.300 -0.047 0.000 1.072 68 R CA 0.043 56.057 56.100 -0.144 0.000 0.980 68 R CB 0.461 30.541 30.300 -0.367 0.000 0.986 68 R HN 0.576 nan 8.270 nan 0.000 0.448 69 V N 1.638 121.528 119.914 -0.040 0.000 3.085 69 V HA 0.579 4.698 4.120 -0.001 0.000 0.245 69 V C 0.823 176.959 176.094 0.069 0.000 1.114 69 V CA 1.208 63.559 62.300 0.085 0.000 1.108 69 V CB -0.216 31.670 31.823 0.105 0.000 0.798 69 V HN 0.822 nan 8.190 nan 0.000 0.471 70 G N 1.123 109.893 108.800 -0.050 0.000 2.593 70 G HA2 0.386 4.346 3.960 -0.001 0.000 0.103 70 G HA3 0.386 4.346 3.960 -0.001 0.000 0.103 70 G C -1.223 173.636 174.900 -0.068 0.000 1.103 70 G CA -0.175 44.925 45.100 0.001 0.000 1.109 70 G HN 1.098 nan 8.290 nan 0.000 0.516 71 I N -1.286 119.263 120.570 -0.036 0.000 3.095 71 I HA 0.807 4.977 4.170 -0.001 0.000 0.310 71 I C -0.117 175.971 176.117 -0.048 0.000 1.196 71 I CA -0.802 60.472 61.300 -0.042 0.000 0.985 71 I CB 2.117 40.098 38.000 -0.032 0.000 1.250 71 I HN 0.739 nan 8.210 nan 0.000 0.446 72 T N 0.661 115.151 114.554 -0.106 0.000 2.934 72 T HA 0.880 5.230 4.350 -0.001 0.000 0.283 72 T C -0.257 174.349 174.700 -0.157 0.000 1.005 72 T CA -0.539 61.444 62.100 -0.194 0.000 1.041 72 T CB 1.698 70.444 68.868 -0.202 0.000 1.042 72 T HN 1.280 nan 8.240 nan 0.000 0.505 73 A N 0.367 123.056 122.820 -0.218 0.000 2.491 73 A HA 0.898 5.218 4.320 -0.001 0.000 0.293 73 A C 0.070 177.378 177.584 -0.460 0.000 1.047 73 A CA -0.102 51.717 52.037 -0.364 0.000 0.735 73 A CB 1.104 20.042 19.000 -0.103 0.000 1.281 73 A HN 1.853 nan 8.150 nan 0.000 0.398 74 G N -0.310 107.983 108.800 -0.846 0.000 2.455 74 G HA2 0.572 4.532 3.960 -0.001 0.000 0.223 74 G HA3 0.572 4.532 3.960 -0.001 0.000 0.223 74 G C -2.238 172.349 174.900 -0.523 0.000 1.226 74 G CA 0.140 44.942 45.100 -0.497 0.000 0.948 74 G HN 1.911 nan 8.290 nan 0.000 0.478 75 L N -0.003 121.168 121.223 -0.086 0.000 2.409 75 L HA 0.803 5.143 4.340 -0.001 0.000 0.272 75 L C -0.736 176.291 176.870 0.262 0.000 0.980 75 L CA -0.610 54.294 54.840 0.106 0.000 0.826 75 L CB 1.709 43.811 42.059 0.072 0.000 1.268 75 L HN 0.745 nan 8.230 nan 0.000 0.407 76 C N 4.334 123.778 119.300 0.240 0.000 2.295 76 C HA 0.673 5.132 4.460 -0.001 0.000 0.331 76 C C -0.001 175.123 174.990 0.223 0.000 1.280 76 C CA -0.784 58.306 59.018 0.120 0.000 1.746 76 C CB 0.917 28.459 27.740 -0.331 0.000 2.328 76 C HN 0.555 nan 8.230 nan 0.000 0.521 77 V N 5.710 125.782 119.914 0.263 0.000 2.350 77 V HA 0.226 4.346 4.120 -0.001 0.000 0.276 77 V C 0.242 176.478 176.094 0.236 0.000 1.028 77 V CA -0.328 62.103 62.300 0.217 0.000 0.860 77 V CB 1.307 33.219 31.823 0.149 0.000 0.990 77 V HN 0.702 nan 8.190 nan 0.000 0.453 78 V N 6.640 126.647 119.914 0.154 0.000 2.585 78 V HA 0.096 4.216 4.120 -0.001 0.000 0.296 78 V C 1.057 177.114 176.094 -0.062 0.000 1.035 78 V CA 0.297 62.535 62.300 -0.103 0.000 1.084 78 V CB 1.002 32.740 31.823 -0.141 0.000 0.953 78 V HN 0.674 nan 8.190 nan 0.000 0.483 79 I N 2.672 123.171 120.570 -0.118 0.000 3.039 79 I HA 0.231 4.400 4.170 -0.001 0.000 0.270 79 I C 0.898 176.985 176.117 -0.051 0.000 1.150 79 I CA 0.906 62.177 61.300 -0.048 0.000 1.448 79 I CB -0.156 37.831 38.000 -0.021 0.000 1.197 79 I HN 0.903 nan 8.210 nan 0.000 0.450 80 E N -0.034 120.114 120.200 -0.088 0.000 2.388 80 E HA 0.177 4.526 4.350 -0.001 0.000 0.281 80 E C -1.215 175.365 176.600 -0.034 0.000 1.046 80 E CA -0.675 55.703 56.400 -0.037 0.000 0.825 80 E CB 1.470 31.154 29.700 -0.027 0.000 1.243 80 E HN 0.068 nan 8.360 nan 0.000 0.438 81 H N 0.763 119.795 119.070 -0.063 0.000 2.582 81 H HA 0.429 4.984 4.556 -0.001 0.000 0.345 81 H C -0.889 174.397 175.328 -0.069 0.000 1.104 81 H CA -0.101 55.915 56.048 -0.053 0.000 1.390 81 H CB 1.343 31.099 29.762 -0.009 0.000 1.461 81 H HN 0.277 nan 8.280 nan 0.000 0.551 82 V N 9.067 128.565 119.914 -0.693 0.000 2.276 82 V HA 0.165 4.284 4.120 -0.001 0.000 0.268 82 V C -1.690 173.992 176.094 -0.686 0.000 1.032 82 V CA -1.125 60.847 62.300 -0.547 0.000 0.810 82 V CB 1.103 32.631 31.823 -0.491 0.000 1.060 82 V HN 0.848 nan 8.190 nan 0.000 0.446 83 P HA -0.170 nan 4.420 nan 0.000 0.218 83 P C 1.391 178.556 177.300 -0.225 0.000 1.149 83 P CA 1.193 64.118 63.100 -0.291 0.000 0.817 83 P CB 0.390 32.059 31.700 -0.051 0.000 0.785 84 E N 0.735 120.797 120.200 -0.231 0.000 2.338 84 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 84 E C 1.173 177.623 176.600 -0.250 0.000 1.007 84 E CA 1.036 57.321 56.400 -0.193 0.000 0.849 84 E CB -0.473 29.131 29.700 -0.160 0.000 0.774 84 E HN 0.223 nan 8.360 nan 0.000 0.506 85 K N 0.772 120.929 120.400 -0.405 0.000 2.358 85 K HA 0.111 4.431 4.320 -0.001 0.000 0.200 85 K C -0.019 176.364 176.600 -0.362 0.000 1.030 85 K CA -0.266 55.719 56.287 -0.503 0.000 1.097 85 K CB 0.608 32.414 32.500 -1.156 0.000 0.862 85 K HN -0.017 nan 8.250 nan 0.000 0.534 86 K N 0.919 121.155 120.400 -0.274 0.000 3.278 86 K HA -0.192 4.127 4.320 -0.001 0.000 0.270 86 K C 0.321 176.846 176.600 -0.124 0.000 0.955 86 K CA 1.023 57.224 56.287 -0.143 0.000 0.723 86 K CB -1.718 30.744 32.500 -0.062 0.000 1.382 86 K HN 0.550 nan 8.250 nan 0.000 0.461 87 G N -0.161 108.508 108.800 -0.219 0.000 2.619 87 G HA2 0.558 4.517 3.960 -0.001 0.000 0.305 87 G HA3 0.558 4.517 3.960 -0.001 0.000 0.305 87 G C -1.506 173.362 174.900 -0.053 0.000 1.330 87 G CA -0.743 44.333 45.100 -0.040 0.000 0.789 87 G HN 0.020 nan 8.290 nan 0.000 0.487 88 E N -0.162 120.045 120.200 0.011 0.000 2.277 88 E HA 0.478 4.828 4.350 -0.001 0.000 0.266 88 E C -0.731 175.737 176.600 -0.220 0.000 0.901 88 E CA -0.951 55.344 56.400 -0.175 0.000 0.782 88 E CB 2.829 32.217 29.700 -0.520 0.000 1.228 88 E HN 0.601 nan 8.360 nan 0.000 0.424 89 R N 1.968 122.313 120.500 -0.259 0.000 2.255 89 R HA 0.461 4.801 4.340 -0.001 0.000 0.326 89 R C -1.155 174.926 176.300 -0.366 0.000 0.986 89 R CA -0.298 55.675 56.100 -0.211 0.000 0.847 89 R CB 0.384 30.649 30.300 -0.058 0.000 1.111 89 R HN 0.297 nan 8.270 nan 0.000 0.452 90 F N 1.571 121.446 119.950 -0.125 0.000 2.507 90 F HA 0.311 4.837 4.527 -0.000 0.000 0.327 90 F C 0.164 175.984 175.800 0.034 0.000 1.068 90 F CA -0.853 57.121 58.000 -0.044 0.000 0.965 90 F CB 1.791 40.785 39.000 -0.010 0.000 1.192 90 F HN 0.474 nan 8.300 nan 0.000 0.476 91 E N 1.540 121.900 120.200 0.267 0.000 2.133 91 E HA 0.667 5.017 4.350 -0.001 0.000 0.274 91 E C -1.423 175.329 176.600 0.253 0.000 0.930 91 E CA -0.507 56.023 56.400 0.218 0.000 0.770 91 E CB 1.248 31.040 29.700 0.153 0.000 1.104 91 E HN 0.671 nan 8.360 nan 0.000 0.403 92 A N 3.612 126.602 122.820 0.284 0.000 2.342 92 A HA 0.730 5.050 4.320 -0.001 0.000 0.323 92 A C -0.805 177.021 177.584 0.403 0.000 1.125 92 A CA -0.676 51.567 52.037 0.343 0.000 0.785 92 A CB 1.504 20.731 19.000 0.379 0.000 1.221 92 A HN 0.579 nan 8.150 nan 0.000 0.463 93 T N 2.727 117.526 114.554 0.409 0.000 2.906 93 T HA 0.643 4.993 4.350 -0.001 0.000 0.302 93 T C -1.027 173.905 174.700 0.387 0.000 1.002 93 T CA -0.142 62.151 62.100 0.323 0.000 0.988 93 T CB 0.103 69.083 68.868 0.188 0.000 0.972 93 T HN 0.840 nan 8.240 nan 0.000 0.447 94 Y N -0.518 119.833 120.300 0.085 0.000 2.750 94 Y HA 0.790 5.340 4.550 -0.001 0.000 0.335 94 Y C -1.023 174.876 175.900 -0.002 0.000 1.252 94 Y CA -1.308 56.781 58.100 -0.018 0.000 1.064 94 Y CB 0.743 39.172 38.460 -0.051 0.000 1.321 94 Y HN 0.398 nan 8.280 nan 0.000 0.451 95 S N 0.448 116.142 115.700 -0.010 0.000 2.638 95 S HA 0.714 5.184 4.470 -0.001 0.000 0.302 95 S C -1.672 172.720 174.600 -0.347 0.000 1.096 95 S CA -0.785 57.324 58.200 -0.152 0.000 0.953 95 S CB 1.366 64.382 63.200 -0.306 0.000 1.107 95 S HN 0.489 nan 8.310 nan 0.000 0.503 96 F N 1.556 121.250 119.950 -0.427 0.000 2.449 96 F HA 0.480 5.006 4.527 -0.001 0.000 0.342 96 F C -0.839 174.624 175.800 -0.560 0.000 1.127 96 F CA -0.677 57.080 58.000 -0.405 0.000 0.975 96 F CB 0.984 39.792 39.000 -0.320 0.000 1.146 96 F HN 0.456 nan 8.300 nan 0.000 0.444 97 Y N 2.811 123.050 120.300 -0.100 0.000 2.341 97 Y HA 0.425 4.975 4.550 -0.001 0.000 0.337 97 Y C -0.452 175.361 175.900 -0.146 0.000 1.014 97 Y CA -0.904 57.199 58.100 0.005 0.000 1.111 97 Y CB 1.070 39.515 38.460 -0.025 0.000 1.194 97 Y HN 0.471 nan 8.280 nan 0.000 0.462 98 F N 2.068 122.191 119.950 0.288 0.000 2.739 98 F HA 0.420 4.946 4.527 -0.001 0.000 0.345 98 F C 1.093 177.089 175.800 0.327 0.000 1.373 98 F CA -0.290 57.899 58.000 0.315 0.000 1.160 98 F CB 0.340 39.589 39.000 0.415 0.000 1.137 98 F HN 0.834 nan 8.300 nan 0.000 0.524 99 G N 0.784 109.783 108.800 0.333 0.000 2.611 99 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.301 99 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.301 99 G C 0.921 175.902 174.900 0.134 0.000 1.233 99 G CA 0.706 45.916 45.100 0.182 0.000 0.993 99 G HN 0.326 nan 8.290 nan 0.000 0.553 100 D N -0.267 120.114 120.400 -0.032 0.000 2.310 100 D HA 0.030 4.670 4.640 -0.001 0.000 0.212 100 D C 2.099 178.368 176.300 -0.052 0.000 0.965 100 D CA 1.130 55.071 54.000 -0.098 0.000 0.879 100 D CB -0.108 40.552 40.800 -0.233 0.000 0.921 100 D HN 0.455 nan 8.370 nan 0.000 0.510 101 Y N 0.400 120.795 120.300 0.157 0.000 2.395 101 Y HA 0.180 4.729 4.550 -0.001 0.000 0.293 101 Y C 1.941 177.927 175.900 0.144 0.000 1.123 101 Y CA 0.787 58.941 58.100 0.091 0.000 1.227 101 Y CB 0.029 38.528 38.460 0.065 0.000 1.012 101 Y HN 0.006 nan 8.280 nan 0.000 0.552 102 G N -1.011 108.071 108.800 0.470 0.000 2.265 102 G HA2 0.073 4.032 3.960 -0.001 0.000 0.246 102 G HA3 0.073 4.032 3.960 -0.001 0.000 0.246 102 G C -1.300 173.961 174.900 0.601 0.000 1.299 102 G CA -0.471 44.917 45.100 0.479 0.000 1.117 102 G HN 0.507 nan 8.290 nan 0.000 0.485 103 H N -1.013 118.243 119.070 0.311 0.000 3.008 103 H HA 0.767 5.323 4.556 -0.001 0.000 0.354 103 H C -1.729 173.425 175.328 -0.290 0.000 1.252 103 H CA -0.926 55.088 56.048 -0.058 0.000 1.117 103 H CB 1.412 30.946 29.762 -0.380 0.000 1.857 103 H HN 0.688 nan 8.280 nan 0.000 0.547 104 L N 1.453 122.389 121.223 -0.478 0.000 2.346 104 L HA 0.482 4.821 4.340 -0.001 0.000 0.274 104 L C -0.162 176.648 176.870 -0.100 0.000 1.007 104 L CA -0.728 53.812 54.840 -0.499 0.000 0.818 104 L CB 2.162 43.734 42.059 -0.811 0.000 1.284 104 L HN 0.587 nan 8.230 nan 0.000 0.424 105 S N 1.229 116.894 115.700 -0.057 0.000 2.532 105 S HA 0.814 5.284 4.470 -0.001 0.000 0.301 105 S C -0.709 173.907 174.600 0.026 0.000 1.083 105 S CA -0.652 57.581 58.200 0.056 0.000 1.025 105 S CB 2.360 65.627 63.200 0.113 0.000 1.056 105 S HN 0.441 nan 8.310 nan 0.000 0.494 106 V N 0.512 120.423 119.914 -0.005 0.000 3.130 106 V HA 0.832 4.951 4.120 -0.001 0.000 0.310 106 V C -1.372 174.740 176.094 0.030 0.000 1.158 106 V CA -0.789 61.503 62.300 -0.013 0.000 1.029 106 V CB 1.860 33.631 31.823 -0.087 0.000 1.057 106 V HN 0.882 nan 8.190 nan 0.000 0.436 107 Q N 0.252 120.099 119.800 0.078 0.000 2.320 107 Q HA 0.704 5.043 4.340 -0.001 0.000 0.272 107 Q C -0.495 175.592 176.000 0.145 0.000 1.023 107 Q CA 0.306 56.186 55.803 0.130 0.000 0.855 107 Q CB 2.048 30.852 28.738 0.110 0.000 1.367 107 Q HN 1.993 nan 8.270 nan 0.000 0.406 108 G N 2.513 111.425 108.800 0.187 0.000 2.356 108 G HA2 0.163 4.123 3.960 -0.001 0.000 0.266 108 G HA3 0.163 4.123 3.960 -0.001 0.000 0.266 108 G C -3.207 171.819 174.900 0.209 0.000 1.312 108 G CA -0.626 44.578 45.100 0.173 0.000 0.922 108 G HN 0.470 nan 8.290 nan 0.000 0.480 109 P HA 0.419 nan 4.420 nan 0.000 0.286 109 P C -1.737 175.704 177.300 0.236 0.000 1.269 109 P CA -0.117 63.088 63.100 0.175 0.000 0.787 109 P CB 1.226 32.991 31.700 0.109 0.000 0.920 110 Y N 4.865 125.228 120.300 0.105 0.000 2.345 110 Y HA 0.451 5.000 4.550 -0.000 0.000 0.331 110 Y C -1.408 174.522 175.900 0.051 0.000 0.959 110 Y CA -1.404 56.732 58.100 0.060 0.000 1.204 110 Y CB 0.718 39.186 38.460 0.012 0.000 1.135 110 Y HN 0.190 nan 8.280 nan 0.000 0.477 111 L N 6.342 127.330 121.223 -0.392 0.000 2.287 111 L HA 0.318 4.658 4.340 -0.001 0.000 0.287 111 L C 1.265 177.618 176.870 -0.862 0.000 1.022 111 L CA -0.400 53.999 54.840 -0.734 0.000 0.814 111 L CB 1.932 43.429 42.059 -0.936 0.000 1.217 111 L HN 0.769 nan 8.230 nan 0.000 0.420 112 T N -1.787 112.317 114.554 -0.750 0.000 3.007 112 T HA -0.184 4.166 4.350 -0.001 0.000 0.270 112 T C 1.204 175.717 174.700 -0.312 0.000 1.107 112 T CA 1.189 62.981 62.100 -0.513 0.000 1.118 112 T CB -0.375 68.219 68.868 -0.458 0.000 0.889 112 T HN 0.678 nan 8.240 nan 0.000 0.506 113 Y N 1.282 121.446 120.300 -0.227 0.000 2.444 113 Y HA 0.532 5.082 4.550 -0.000 0.000 0.249 113 Y C 0.378 176.226 175.900 -0.087 0.000 1.134 113 Y CA -1.067 56.939 58.100 -0.158 0.000 1.261 113 Y CB 0.039 38.403 38.460 -0.161 0.000 1.143 113 Y HN 0.550 nan 8.280 nan 0.000 0.523 114 E N -0.795 119.225 120.200 -0.300 0.000 2.423 114 E HA 0.228 4.577 4.350 -0.001 0.000 0.280 114 E C -1.693 174.818 176.600 -0.148 0.000 1.030 114 E CA -1.023 55.295 56.400 -0.135 0.000 0.812 114 E CB 0.854 30.529 29.700 -0.041 0.000 1.313 114 E HN -0.092 nan 8.360 nan 0.000 0.456 115 D N 1.027 121.384 120.400 -0.072 0.000 2.382 115 D HA 0.318 4.958 4.640 -0.001 0.000 0.240 115 D C -0.253 176.002 176.300 -0.075 0.000 1.146 115 D CA 0.496 54.444 54.000 -0.086 0.000 0.897 115 D CB 1.170 41.924 40.800 -0.078 0.000 1.197 115 D HN 0.535 nan 8.370 nan 0.000 0.432 116 S N -0.293 115.342 115.700 -0.108 0.000 2.638 116 S HA 0.706 5.176 4.470 -0.001 0.000 0.274 116 S C -1.155 173.366 174.600 -0.130 0.000 1.157 116 S CA -0.986 57.206 58.200 -0.013 0.000 0.826 116 S CB 0.953 64.172 63.200 0.031 0.000 1.139 116 S HN 0.242 nan 8.310 nan 0.000 0.474 117 F N 0.580 120.541 119.950 0.018 0.000 2.458 117 F HA 0.685 5.211 4.527 -0.001 0.000 0.336 117 F C -0.494 175.330 175.800 0.039 0.000 1.114 117 F CA -0.708 57.304 58.000 0.020 0.000 0.987 117 F CB 1.571 40.578 39.000 0.011 0.000 1.130 117 F HN 0.408 nan 8.300 nan 0.000 0.458 118 L N 2.607 123.933 121.223 0.171 0.000 2.322 118 L HA 0.766 5.106 4.340 -0.001 0.000 0.269 118 L C -0.016 176.929 176.870 0.126 0.000 1.012 118 L CA -0.833 54.092 54.840 0.142 0.000 0.815 118 L CB 1.519 43.650 42.059 0.121 0.000 1.295 118 L HN 0.655 nan 8.230 nan 0.000 0.438 119 A N 1.936 124.824 122.820 0.112 0.000 2.401 119 A HA 0.572 4.892 4.320 -0.001 0.000 0.259 119 A C -0.171 177.463 177.584 0.084 0.000 1.103 119 A CA -0.263 51.835 52.037 0.102 0.000 0.789 119 A CB -0.247 18.809 19.000 0.093 0.000 1.035 119 A HN 0.616 nan 8.150 nan 0.000 0.491 120 I N 3.023 123.651 120.570 0.097 0.000 2.322 120 I HA 0.087 4.257 4.170 -0.001 0.000 0.292 120 I C 1.557 177.724 176.117 0.084 0.000 1.060 120 I CA 0.096 61.448 61.300 0.087 0.000 1.309 120 I CB 1.126 39.186 38.000 0.101 0.000 1.415 120 I HN 0.900 nan 8.210 nan 0.000 0.492 121 T N 1.524 116.114 114.554 0.061 0.000 3.067 121 T HA 0.380 4.729 4.350 -0.001 0.000 0.257 121 T C 0.792 175.522 174.700 0.050 0.000 1.105 121 T CA 0.280 62.416 62.100 0.061 0.000 1.104 121 T CB 0.348 69.252 68.868 0.060 0.000 0.925 121 T HN 0.812 nan 8.240 nan 0.000 0.498 122 G N -1.274 107.541 108.800 0.024 0.000 2.341 122 G HA2 0.499 4.459 3.960 -0.001 0.000 0.293 122 G HA3 0.499 4.459 3.960 -0.001 0.000 0.293 122 G C -0.759 174.082 174.900 -0.098 0.000 1.298 122 G CA -0.374 44.725 45.100 -0.001 0.000 0.868 122 G HN 0.738 nan 8.290 nan 0.000 0.540 123 G N -1.698 107.020 108.800 -0.136 0.000 2.721 123 G HA2 1.078 5.037 3.960 -0.001 0.000 0.296 123 G HA3 1.078 5.037 3.960 -0.001 0.000 0.296 123 G C -0.752 173.993 174.900 -0.257 0.000 1.383 123 G CA 0.499 45.411 45.100 -0.313 0.000 0.788 123 G HN 2.141 nan 8.290 nan 0.000 0.500 124 A N -2.050 120.597 122.820 -0.288 0.000 2.569 124 A HA 1.060 5.380 4.320 -0.001 0.000 0.290 124 A C 0.691 178.319 177.584 0.073 0.000 1.136 124 A CA 0.538 52.551 52.037 -0.041 0.000 0.710 124 A CB 1.062 20.112 19.000 0.084 0.000 1.303 124 A HN 2.752 nan 8.150 nan 0.000 0.413 125 G N -0.202 108.641 108.800 0.072 0.000 2.527 125 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.268 125 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.268 125 G C 1.112 175.977 174.900 -0.059 0.000 1.175 125 G CA 1.132 46.264 45.100 0.054 0.000 0.962 125 G HN 2.233 nan 8.290 nan 0.000 0.560 126 I N -1.954 118.503 120.570 -0.189 0.000 2.700 126 I HA 0.201 4.371 4.170 -0.001 0.000 0.261 126 I C 2.051 177.835 176.117 -0.556 0.000 1.219 126 I CA 1.839 62.890 61.300 -0.415 0.000 1.463 126 I CB -0.339 37.309 38.000 -0.587 0.000 1.092 126 I HN 0.219 nan 8.210 nan 0.000 0.452 127 F N 1.539 121.380 119.950 -0.181 0.000 2.732 127 F HA 0.279 4.805 4.527 -0.001 0.000 0.303 127 F C 1.314 177.005 175.800 -0.182 0.000 1.110 127 F CA -0.388 57.467 58.000 -0.241 0.000 1.355 127 F CB -0.442 38.350 39.000 -0.346 0.000 1.081 127 F HN 0.074 nan 8.300 nan 0.000 0.565 128 E N 1.060 121.251 120.200 -0.015 0.000 2.465 128 E HA 0.132 4.482 4.350 -0.001 0.000 0.260 128 E C 1.315 177.915 176.600 0.001 0.000 0.980 128 E CA 1.137 57.530 56.400 -0.011 0.000 0.927 128 E CB 0.612 30.304 29.700 -0.013 0.000 0.934 128 E HN 0.560 nan 8.360 nan 0.000 0.459 129 G N 2.842 111.657 108.800 0.024 0.000 2.176 129 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 129 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 129 G C 0.409 175.390 174.900 0.135 0.000 0.979 129 G CA 0.321 45.461 45.100 0.066 0.000 0.641 129 G HN 0.911 nan 8.290 nan 0.000 0.530 130 A N 0.020 122.886 122.820 0.078 0.000 2.540 130 A HA 0.623 4.942 4.320 -0.001 0.000 0.239 130 A C 0.035 177.723 177.584 0.173 0.000 1.061 130 A CA 1.144 53.218 52.037 0.062 0.000 0.758 130 A CB -0.102 18.888 19.000 -0.017 0.000 0.991 130 A HN 1.972 nan 8.150 nan 0.000 0.502 131 Y N -0.690 119.610 120.300 0.000 0.000 2.705 131 Y HA 0.772 5.321 4.550 -0.001 0.000 0.332 131 Y C 0.268 176.193 175.900 0.043 0.000 1.221 131 Y CA -0.560 57.550 58.100 0.017 0.000 1.059 131 Y CB 0.508 38.975 38.460 0.012 0.000 1.298 131 Y HN 1.932 nan 8.280 nan 0.000 0.459 132 G N 0.829 109.719 108.800 0.149 0.000 2.306 132 G HA2 0.323 4.282 3.960 -0.001 0.000 0.262 132 G HA3 0.323 4.282 3.960 -0.001 0.000 0.262 132 G C -1.976 173.002 174.900 0.130 0.000 1.263 132 G CA -0.434 44.709 45.100 0.071 0.000 1.088 132 G HN 1.235 nan 8.290 nan 0.000 0.489 133 Q N -1.594 118.303 119.800 0.162 0.000 2.458 133 Q HA 0.809 5.149 4.340 -0.001 0.000 0.282 133 Q C -1.415 174.728 176.000 0.239 0.000 1.106 133 Q CA -1.135 54.793 55.803 0.209 0.000 0.814 133 Q CB 2.887 31.771 28.738 0.244 0.000 1.425 133 Q HN 1.640 nan 8.270 nan 0.000 0.437 134 V N 0.666 120.638 119.914 0.097 0.000 2.656 134 V HA 0.484 4.604 4.120 -0.001 0.000 0.307 134 V C -1.318 174.623 176.094 -0.254 0.000 1.051 134 V CA -0.736 61.420 62.300 -0.241 0.000 0.893 134 V CB 1.946 33.223 31.823 -0.911 0.000 0.999 134 V HN 0.842 nan 8.190 nan 0.000 0.426 135 K N 5.914 126.069 120.400 -0.408 0.000 2.248 135 K HA 0.492 4.812 4.320 -0.001 0.000 0.281 135 K C -0.925 175.351 176.600 -0.539 0.000 1.054 135 K CA -0.525 55.305 56.287 -0.761 0.000 0.903 135 K CB 1.214 33.297 32.500 -0.695 0.000 1.077 135 K HN 0.785 nan 8.250 nan 0.000 0.474 136 L N 5.033 125.967 121.223 -0.481 0.000 2.257 136 L HA 0.263 4.602 4.340 -0.001 0.000 0.290 136 L C -0.968 175.669 176.870 -0.387 0.000 1.044 136 L CA -0.314 54.206 54.840 -0.533 0.000 0.810 136 L CB 0.946 42.836 42.059 -0.283 0.000 1.193 136 L HN 0.700 nan 8.230 nan 0.000 0.425 137 Q N 4.995 124.573 119.800 -0.370 0.000 2.333 137 Q HA 0.290 4.630 4.340 -0.001 0.000 0.265 137 Q C -1.057 174.888 176.000 -0.093 0.000 0.989 137 Q CA -0.437 55.279 55.803 -0.146 0.000 0.842 137 Q CB 2.319 31.056 28.738 -0.003 0.000 1.262 137 Q HN 0.570 nan 8.270 nan 0.000 0.451 138 Q N 2.728 122.514 119.800 -0.024 0.000 2.322 138 Q HA 0.115 4.454 4.340 -0.001 0.000 0.256 138 Q C -0.166 175.878 176.000 0.073 0.000 0.960 138 Q CA -0.086 55.748 55.803 0.051 0.000 0.934 138 Q CB 1.082 29.895 28.738 0.124 0.000 1.200 138 Q HN 0.602 nan 8.270 nan 0.000 0.435 139 L N 4.660 125.939 121.223 0.093 0.000 2.262 139 L HA 0.225 4.565 4.340 -0.001 0.000 0.197 139 L C -0.228 176.701 176.870 0.099 0.000 1.073 139 L CA 0.987 55.883 54.840 0.094 0.000 0.800 139 L CB 1.062 43.196 42.059 0.125 0.000 0.987 139 L HN 0.373 nan 8.230 nan 0.000 0.470 140 V N -0.259 119.725 119.914 0.117 0.000 2.524 140 V HA 0.224 4.344 4.120 -0.001 0.000 0.297 140 V C -1.171 175.018 176.094 0.159 0.000 1.035 140 V CA -0.868 61.504 62.300 0.120 0.000 0.867 140 V CB 1.247 33.116 31.823 0.076 0.000 1.004 140 V HN 0.139 nan 8.190 nan 0.000 0.426 141 Y N 7.908 128.249 120.300 0.069 0.000 2.335 141 Y HA 0.500 5.050 4.550 -0.000 0.000 0.331 141 Y C -1.077 174.870 175.900 0.078 0.000 1.094 141 Y CA -1.255 56.897 58.100 0.086 0.000 1.253 141 Y CB 1.849 40.370 38.460 0.102 0.000 1.203 141 Y HN 0.541 nan 8.280 nan 0.000 0.508 142 P HA 0.086 nan 4.420 nan 0.000 0.259 142 P C 0.317 177.504 177.300 -0.187 0.000 1.530 142 P CA 0.253 63.008 63.100 -0.574 0.000 1.022 142 P CB 0.168 31.393 31.700 -0.790 0.000 1.514 143 T N -3.380 111.128 114.554 -0.076 0.000 3.037 143 T HA 0.225 4.574 4.350 -0.001 0.000 0.251 143 T C 0.675 175.396 174.700 0.035 0.000 1.079 143 T CA 0.168 62.253 62.100 -0.026 0.000 1.067 143 T CB 0.169 69.029 68.868 -0.013 0.000 0.948 143 T HN 0.032 nan 8.240 nan 0.000 0.496 144 K N 0.870 121.309 120.400 0.066 0.000 2.541 144 K HA 0.648 4.967 4.320 -0.001 0.000 0.250 144 K C -1.894 174.791 176.600 0.142 0.000 0.950 144 K CA -0.709 55.656 56.287 0.130 0.000 0.805 144 K CB 2.195 34.773 32.500 0.130 0.000 1.166 144 K HN -0.019 nan 8.250 nan 0.000 0.430 145 L N 2.458 123.783 121.223 0.170 0.000 2.354 145 L HA 0.587 4.927 4.340 -0.001 0.000 0.264 145 L C -1.141 175.805 176.870 0.127 0.000 1.008 145 L CA -0.692 54.181 54.840 0.055 0.000 0.819 145 L CB 1.294 43.280 42.059 -0.122 0.000 1.339 145 L HN 0.512 nan 8.230 nan 0.000 0.420 146 F N 1.472 121.255 119.950 -0.279 0.000 2.529 146 F HA 0.661 5.188 4.527 -0.001 0.000 0.320 146 F C -1.404 174.122 175.800 -0.456 0.000 1.118 146 F CA -0.708 57.060 58.000 -0.387 0.000 0.915 146 F CB 1.170 39.913 39.000 -0.430 0.000 1.161 146 F HN 0.284 nan 8.300 nan 0.000 0.445 147 Y N 2.460 122.215 120.300 -0.909 0.000 2.485 147 Y HA 0.583 5.132 4.550 -0.000 0.000 0.345 147 Y C -0.193 175.078 175.900 -1.048 0.000 0.998 147 Y CA -0.911 56.704 58.100 -0.809 0.000 1.059 147 Y CB 2.561 40.675 38.460 -0.576 0.000 1.234 147 Y HN 0.466 nan 8.280 nan 0.000 0.461 148 T N 3.897 118.034 114.554 -0.696 0.000 2.864 148 T HA 0.408 4.758 4.350 -0.001 0.000 0.299 148 T C -0.956 173.296 174.700 -0.748 0.000 1.011 148 T CA -0.684 61.021 62.100 -0.659 0.000 0.975 148 T CB -0.142 68.379 68.868 -0.579 0.000 0.962 148 T HN 0.242 nan 8.240 nan 0.000 0.448 149 F N 2.333 121.945 119.950 -0.562 0.000 2.427 149 F HA 0.333 4.860 4.527 -0.000 0.000 0.352 149 F C 0.208 175.669 175.800 -0.565 0.000 1.100 149 F CA -0.688 57.035 58.000 -0.461 0.000 1.191 149 F CB 0.566 39.329 39.000 -0.394 0.000 1.128 149 F HN 0.546 nan 8.300 nan 0.000 0.533 150 Y N 4.460 124.791 120.300 0.053 0.000 2.880 150 Y HA 0.351 4.900 4.550 -0.001 0.000 0.329 150 Y C -0.137 175.739 175.900 -0.039 0.000 1.156 150 Y CA -0.473 57.634 58.100 0.012 0.000 1.348 150 Y CB -0.029 38.445 38.460 0.022 0.000 1.280 150 Y HN 0.344 nan 8.280 nan 0.000 0.516 151 L N 4.166 125.388 121.223 -0.001 0.000 2.319 151 L HA 0.335 4.675 4.340 -0.001 0.000 0.280 151 L C -0.089 176.673 176.870 -0.180 0.000 1.099 151 L CA -0.141 54.646 54.840 -0.089 0.000 0.828 151 L CB 0.739 42.736 42.059 -0.103 0.000 1.150 151 L HN 0.458 nan 8.230 nan 0.000 0.442 152 K N 1.290 121.463 120.400 -0.379 0.000 2.295 152 K HA 0.658 4.978 4.320 -0.001 0.000 0.239 152 K C 0.646 176.980 176.600 -0.442 0.000 0.991 152 K CA -0.217 55.741 56.287 -0.548 0.000 0.845 152 K CB 1.837 33.687 32.500 -1.083 0.000 1.197 152 K HN 0.670 nan 8.250 nan 0.000 0.441 153 G N 0.318 109.029 108.800 -0.148 0.000 2.175 153 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.244 153 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.244 153 G C -0.295 174.626 174.900 0.035 0.000 0.982 153 G CA -0.333 44.841 45.100 0.123 0.000 0.641 153 G HN 0.274 nan 8.290 nan 0.000 0.527 154 L N 0.775 121.973 121.223 -0.043 0.000 2.439 154 L HA 0.660 4.999 4.340 -0.001 0.000 0.269 154 L C 1.963 178.793 176.870 -0.066 0.000 1.179 154 L CA 1.079 55.873 54.840 -0.075 0.000 0.828 154 L CB 0.906 42.884 42.059 -0.135 0.000 1.106 154 L HN 0.388 nan 8.230 nan 0.000 0.467 155 A N 2.900 125.673 122.820 -0.078 0.000 1.968 155 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 155 A C 0.637 178.177 177.584 -0.073 0.000 1.169 155 A CA 1.154 53.154 52.037 -0.063 0.000 0.638 155 A CB -0.449 18.514 19.000 -0.062 0.000 0.812 155 A HN 0.842 nan 8.150 nan 0.000 0.446 156 N N -0.989 117.647 118.700 -0.107 0.000 2.455 156 N HA 0.383 5.122 4.740 -0.001 0.000 0.278 156 N C -1.843 173.589 175.510 -0.129 0.000 1.291 156 N CA -0.877 52.110 53.050 -0.105 0.000 0.780 156 N CB 1.035 39.457 38.487 -0.108 0.000 1.520 156 N HN -0.034 nan 8.380 nan 0.000 0.486 157 D N 0.925 121.261 120.400 -0.108 0.000 2.472 157 D HA 0.073 4.712 4.640 -0.001 0.000 0.237 157 D C 0.055 176.254 176.300 -0.169 0.000 1.141 157 D CA 0.321 54.250 54.000 -0.117 0.000 0.875 157 D CB 0.520 41.269 40.800 -0.084 0.000 1.192 157 D HN 0.261 nan 8.370 nan 0.000 0.450 158 L N 3.588 124.694 121.223 -0.195 0.000 2.483 158 L HA 0.122 4.461 4.340 -0.001 0.000 0.276 158 L C -1.627 175.101 176.870 -0.237 0.000 1.213 158 L CA -1.373 53.301 54.840 -0.277 0.000 0.843 158 L CB -0.150 41.758 42.059 -0.250 0.000 1.107 158 L HN 0.230 nan 8.230 nan 0.000 0.487 159 P HA 0.006 nan 4.420 nan 0.000 0.266 159 P C 0.786 178.007 177.300 -0.131 0.000 1.195 159 P CA -0.097 62.873 63.100 -0.217 0.000 0.768 159 P CB 0.646 32.145 31.700 -0.335 0.000 0.838 160 L N 1.831 123.022 121.223 -0.054 0.000 2.127 160 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 160 L C 2.376 179.250 176.870 0.007 0.000 1.089 160 L CA 1.879 56.707 54.840 -0.020 0.000 0.757 160 L CB -0.874 41.186 42.059 0.001 0.000 0.899 160 L HN 0.527 nan 8.230 nan 0.000 0.434 161 E N 0.580 120.797 120.200 0.029 0.000 2.338 161 E HA -0.175 4.175 4.350 -0.001 0.000 0.197 161 E C 1.921 178.571 176.600 0.082 0.000 1.007 161 E CA 0.840 57.285 56.400 0.075 0.000 0.849 161 E CB -0.147 29.628 29.700 0.125 0.000 0.774 161 E HN 0.557 nan 8.360 nan 0.000 0.506 162 L N 1.045 122.280 121.223 0.020 0.000 2.529 162 L HA 0.107 4.446 4.340 -0.001 0.000 0.223 162 L C 1.482 178.374 176.870 0.037 0.000 1.113 162 L CA 0.964 55.828 54.840 0.039 0.000 0.861 162 L CB 0.246 42.265 42.059 -0.067 0.000 1.012 162 L HN 0.260 nan 8.230 nan 0.000 0.461 163 T N -3.452 111.110 114.554 0.014 0.000 3.296 163 T HA 0.265 4.614 4.350 -0.001 0.000 0.285 163 T C 0.832 175.556 174.700 0.040 0.000 1.014 163 T CA -0.262 61.848 62.100 0.016 0.000 0.920 163 T CB 0.185 69.040 68.868 -0.021 0.000 1.143 163 T HN 0.106 nan 8.240 nan 0.000 0.522 164 G N 1.506 110.343 108.800 0.062 0.000 2.414 164 G HA2 0.339 4.299 3.960 -0.001 0.000 0.236 164 G HA3 0.339 4.299 3.960 -0.001 0.000 0.236 164 G C 0.167 175.117 174.900 0.084 0.000 1.293 164 G CA -0.366 44.776 45.100 0.070 0.000 0.869 164 G HN 0.371 nan 8.290 nan 0.000 0.556 165 T N 4.643 119.240 114.554 0.071 0.000 2.800 165 T HA 0.139 4.488 4.350 -0.001 0.000 0.283 165 T C -1.799 172.967 174.700 0.111 0.000 0.999 165 T CA -0.105 62.043 62.100 0.079 0.000 1.176 165 T CB 0.427 69.332 68.868 0.060 0.000 0.973 165 T HN 0.332 nan 8.240 nan 0.000 0.519 166 P HA 0.139 nan 4.420 nan 0.000 0.269 166 P C -0.333 177.060 177.300 0.155 0.000 1.209 166 P CA -0.501 62.728 63.100 0.216 0.000 0.776 166 P CB 0.400 32.284 31.700 0.307 0.000 0.876 167 V N 5.536 125.561 119.914 0.184 0.000 2.521 167 V HA 0.084 4.204 4.120 -0.001 0.000 0.286 167 V C -1.841 174.263 176.094 0.017 0.000 1.034 167 V CA -1.106 61.245 62.300 0.086 0.000 1.045 167 V CB -0.021 31.826 31.823 0.040 0.000 0.974 167 V HN 0.582 nan 8.190 nan 0.000 0.480 168 P HA 0.137 nan 4.420 nan 0.000 0.264 168 P C -2.449 174.747 177.300 -0.174 0.000 1.193 168 P CA -0.924 62.103 63.100 -0.123 0.000 0.763 168 P CB -0.188 31.475 31.700 -0.061 0.000 0.810 169 P HA 0.058 nan 4.420 nan 0.000 0.267 169 P C -0.544 176.696 177.300 -0.101 0.000 1.205 169 P CA 0.328 63.268 63.100 -0.266 0.000 0.765 169 P CB 0.545 31.938 31.700 -0.513 0.000 0.828 170 S N 1.274 116.949 115.700 -0.041 0.000 2.596 170 S HA 0.322 4.791 4.470 -0.001 0.000 0.270 170 S C 0.935 175.530 174.600 -0.009 0.000 1.155 170 S CA -0.842 57.342 58.200 -0.026 0.000 0.827 170 S CB 1.756 64.934 63.200 -0.037 0.000 1.130 170 S HN 0.448 nan 8.310 nan 0.000 0.467 171 K N -0.034 120.365 120.400 -0.001 0.000 2.280 171 K HA -0.072 4.247 4.320 -0.001 0.000 0.202 171 K C -0.054 176.538 176.600 -0.014 0.000 1.047 171 K CA 1.561 57.853 56.287 0.008 0.000 0.942 171 K CB -0.436 32.073 32.500 0.015 0.000 0.739 171 K HN 0.563 nan 8.250 nan 0.000 0.457 172 D N 1.672 122.052 120.400 -0.034 0.000 2.340 172 D HA 0.093 4.733 4.640 -0.001 0.000 0.217 172 D C 0.514 176.761 176.300 -0.089 0.000 1.081 172 D CA -0.200 53.770 54.000 -0.051 0.000 0.842 172 D CB -0.052 40.723 40.800 -0.041 0.000 0.934 172 D HN 0.346 nan 8.370 nan 0.000 0.511 173 I N -0.475 120.022 120.570 -0.121 0.000 2.813 173 I HA 0.121 4.290 4.170 -0.001 0.000 0.287 173 I C 0.183 176.160 176.117 -0.234 0.000 1.196 173 I CA 0.179 61.348 61.300 -0.218 0.000 1.421 173 I CB 0.585 38.360 38.000 -0.375 0.000 1.365 173 I HN -0.289 nan 8.210 nan 0.000 0.591 174 E N 4.755 124.795 120.200 -0.266 0.000 2.356 174 E HA 0.472 4.822 4.350 -0.001 0.000 0.275 174 E C -2.648 173.748 176.600 -0.339 0.000 0.904 174 E CA -1.707 54.535 56.400 -0.263 0.000 0.757 174 E CB 1.727 31.322 29.700 -0.176 0.000 1.232 174 E HN 0.486 nan 8.360 nan 0.000 0.442 175 P HA 0.118 nan 4.420 nan 0.000 0.272 175 P C -0.489 176.640 177.300 -0.286 0.000 1.230 175 P CA -0.296 62.483 63.100 -0.535 0.000 0.788 175 P CB 0.387 31.426 31.700 -1.103 0.000 0.949 176 A N 3.664 126.372 122.820 -0.187 0.000 2.531 176 A HA 0.153 4.473 4.320 -0.001 0.000 0.236 176 A C -1.188 176.348 177.584 -0.079 0.000 1.062 176 A CA -0.586 51.394 52.037 -0.096 0.000 0.760 176 A CB -1.170 17.805 19.000 -0.042 0.000 0.995 176 A HN 0.404 nan 8.150 nan 0.000 0.501 177 P HA -0.148 nan 4.420 nan 0.000 0.216 177 P C 0.856 178.144 177.300 -0.021 0.000 1.150 177 P CA 1.517 64.593 63.100 -0.041 0.000 0.837 177 P CB 0.160 31.841 31.700 -0.032 0.000 0.786 178 E N -0.344 119.848 120.200 -0.013 0.000 2.110 178 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 178 E C 2.117 178.719 176.600 0.004 0.000 0.988 178 E CA 1.534 57.932 56.400 -0.002 0.000 0.804 178 E CB -1.033 28.670 29.700 0.004 0.000 0.745 178 E HN 0.191 nan 8.360 nan 0.000 0.458 179 A N 1.024 123.858 122.820 0.023 0.000 1.897 179 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 179 A C 1.872 179.532 177.584 0.126 0.000 1.181 179 A CA 1.313 53.401 52.037 0.086 0.000 0.620 179 A CB -0.234 18.871 19.000 0.175 0.000 0.821 179 A HN 0.067 nan 8.150 nan 0.000 0.443 180 K N -0.154 120.294 120.400 0.079 0.000 2.103 180 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 180 K C 1.910 178.530 176.600 0.034 0.000 1.048 180 K CA 1.289 57.622 56.287 0.077 0.000 0.930 180 K CB -0.271 32.232 32.500 0.004 0.000 0.716 180 K HN 0.428 nan 8.250 nan 0.000 0.444 181 A N 0.674 123.498 122.820 0.007 0.000 2.251 181 A HA 0.128 4.448 4.320 -0.001 0.000 0.209 181 A C 0.777 178.351 177.584 -0.017 0.000 1.187 181 A CA 0.094 52.130 52.037 -0.002 0.000 0.823 181 A CB -0.313 18.686 19.000 -0.002 0.000 0.846 181 A HN 0.382 nan 8.150 nan 0.000 0.486 182 L N -0.872 120.317 121.223 -0.055 0.000 3.717 182 L HA -0.215 4.125 4.340 -0.001 0.000 0.411 182 L C -0.333 176.506 176.870 -0.052 0.000 1.233 182 L CA 0.109 54.874 54.840 -0.125 0.000 0.917 182 L CB -2.222 39.775 42.059 -0.104 0.000 1.902 182 L HN 0.511 nan 8.230 nan 0.000 0.894 183 E N 0.338 120.521 120.200 -0.027 0.000 2.366 183 E HA 0.105 4.455 4.350 -0.001 0.000 0.266 183 E C -1.279 175.325 176.600 0.006 0.000 1.051 183 E CA -1.662 54.738 56.400 0.001 0.000 0.884 183 E CB 0.670 30.373 29.700 0.005 0.000 1.006 183 E HN -0.006 nan 8.360 nan 0.000 0.417 184 P HA -0.259 nan 4.420 nan 0.000 0.217 184 P C 1.313 178.636 177.300 0.038 0.000 1.151 184 P CA 1.582 64.706 63.100 0.041 0.000 0.849 184 P CB 0.101 31.826 31.700 0.042 0.000 0.787 185 S N -1.671 114.047 115.700 0.030 0.000 2.469 185 S HA -0.028 4.442 4.470 -0.001 0.000 0.238 185 S C 1.862 176.484 174.600 0.037 0.000 0.998 185 S CA 1.208 59.428 58.200 0.034 0.000 0.957 185 S CB -1.342 61.874 63.200 0.027 0.000 0.764 185 S HN 0.241 nan 8.310 nan 0.000 0.514 186 G N 0.895 109.710 108.800 0.025 0.000 3.453 186 G HA2 0.480 4.439 3.960 -0.001 0.000 0.263 186 G HA3 0.480 4.439 3.960 -0.001 0.000 0.263 186 G C 0.018 174.923 174.900 0.009 0.000 1.060 186 G CA 0.274 45.391 45.100 0.028 0.000 0.793 186 G HN 0.795 nan 8.290 nan 0.000 0.532 187 V N -1.354 118.563 119.914 0.006 0.000 3.040 187 V HA 0.805 4.924 4.120 -0.001 0.000 0.312 187 V C -0.098 176.057 176.094 0.102 0.000 1.115 187 V CA -1.656 60.636 62.300 -0.015 0.000 0.998 187 V CB 1.917 33.645 31.823 -0.158 0.000 1.042 187 V HN 0.283 nan 8.190 nan 0.000 0.433 188 I N 0.140 120.810 120.570 0.167 0.000 2.797 188 I HA 0.640 4.809 4.170 -0.001 0.000 0.310 188 I C 0.494 176.716 176.117 0.176 0.000 0.990 188 I CA -0.217 61.198 61.300 0.192 0.000 1.228 188 I CB 1.554 39.718 38.000 0.275 0.000 1.406 188 I HN 0.650 nan 8.210 nan 0.000 0.534 189 S N 3.221 118.960 115.700 0.065 0.000 2.537 189 S HA 0.014 4.483 4.470 -0.001 0.000 0.286 189 S C 0.452 175.049 174.600 -0.005 0.000 1.299 189 S CA 0.029 58.238 58.200 0.015 0.000 1.067 189 S CB -0.318 62.842 63.200 -0.067 0.000 0.864 189 S HN 0.826 nan 8.310 nan 0.000 0.494 190 N N 1.296 119.982 118.700 -0.025 0.000 2.716 190 N HA -0.193 4.546 4.740 -0.001 0.000 0.250 190 N C -0.385 175.039 175.510 -0.143 0.000 1.033 190 N CA 0.744 53.720 53.050 -0.124 0.000 0.727 190 N CB -1.583 36.842 38.487 -0.104 0.000 0.950 190 N HN 0.799 nan 8.380 nan 0.000 0.541 191 Y N -1.210 119.089 120.300 -0.002 0.000 2.805 191 Y HA 0.146 4.695 4.550 -0.001 0.000 0.337 191 Y C 0.847 176.737 175.900 -0.016 0.000 1.252 191 Y CA -0.487 57.617 58.100 0.007 0.000 1.515 191 Y CB 0.101 38.560 38.460 -0.003 0.000 1.305 191 Y HN 0.021 nan 8.280 nan 0.000 0.600 192 T N 4.969 119.546 114.554 0.038 0.000 2.901 192 T HA 0.227 4.577 4.350 -0.001 0.000 0.301 192 T C -0.222 174.454 174.700 -0.040 0.000 1.012 192 T CA -0.288 61.773 62.100 -0.065 0.000 1.135 192 T CB 0.480 69.346 68.868 -0.005 0.000 0.936 192 T HN 0.815 nan 8.240 nan 0.000 0.539 193 N N 0.000 118.623 118.700 -0.129 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 193 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667