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 3h3l_1_C DATA FIRST_RESID 40 DATA SEQUENCE ALDSDGIPTG GEWITXFDGK TLNGWRGYCR QDVPLGWVVE DGSITYKGXX DATA SEQUENCE XXXXXXFGDL IYDKKFKNFV FEIEWKIDKA GNSGIFYTAQ EIEGTPIYYS DATA SEQUENCE SPEYQLLDNE NXPDAWEGCD GNRQAGAVYD XIXPDPQPVK PYGNWNKTRI DATA SEQUENCE VVYNQRVIHY XNDVKILEFQ FGTPVWRALV DHSKFSKFST SPEKCPEAYD DATA SEQUENCE LXLQCGKQPG YIGXQDHGYG VCFRNIRIKE L 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.552 177.584 -0.053 0.000 1.274 40 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 40 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 41 L N 2.330 123.526 121.223 -0.046 0.000 2.331 41 L HA 0.568 4.916 4.340 0.014 0.000 0.275 41 L C 0.346 177.188 176.870 -0.047 0.000 1.022 41 L CA -1.117 53.686 54.840 -0.062 0.000 0.812 41 L CB 1.685 43.718 42.059 -0.044 0.000 1.257 41 L HN 0.949 nan 8.230 nan 0.000 0.435 42 D N -0.161 120.206 120.400 -0.056 0.000 2.414 42 D HA -0.000 4.648 4.640 0.014 0.000 0.259 42 D C 1.122 177.418 176.300 -0.008 0.000 1.269 42 D CA -0.091 53.891 54.000 -0.030 0.000 1.028 42 D CB 0.553 41.331 40.800 -0.035 0.000 1.093 42 D HN 0.525 nan 8.370 nan 0.000 0.545 43 S N -1.295 114.412 115.700 0.012 0.000 2.442 43 S HA -0.162 4.316 4.470 0.014 0.000 0.236 43 S C 0.804 175.424 174.600 0.034 0.000 1.007 43 S CA 0.793 59.007 58.200 0.024 0.000 0.965 43 S CB -0.337 62.884 63.200 0.035 0.000 0.773 43 S HN 0.472 nan 8.310 nan 0.000 0.504 44 D N 1.380 121.808 120.400 0.047 0.000 2.325 44 D HA 0.259 4.907 4.640 0.014 0.000 0.225 44 D C 1.276 177.592 176.300 0.027 0.000 1.096 44 D CA 0.658 54.690 54.000 0.052 0.000 0.844 44 D CB -0.011 40.854 40.800 0.108 0.000 0.925 44 D HN 0.613 nan 8.370 nan 0.000 0.513 45 G N 1.247 110.051 108.800 0.007 0.000 2.160 45 G HA2 -0.249 3.719 3.960 0.014 0.000 0.251 45 G HA3 -0.249 3.719 3.960 0.014 0.000 0.251 45 G C 0.180 175.041 174.900 -0.064 0.000 1.008 45 G CA -0.286 44.816 45.100 0.003 0.000 0.724 45 G HN 0.251 nan 8.290 nan 0.000 0.514 46 I N 0.700 121.186 120.570 -0.139 0.000 2.359 46 I HA 0.351 4.529 4.170 0.014 0.000 0.294 46 I C -1.947 173.973 176.117 -0.328 0.000 0.987 46 I CA -3.396 57.701 61.300 -0.338 0.000 1.225 46 I CB 1.088 38.956 38.000 -0.220 0.000 1.366 46 I HN -0.179 nan 8.210 nan 0.000 0.466 47 P HA 0.071 nan 4.420 nan 0.000 0.266 47 P C 0.795 177.963 177.300 -0.220 0.000 1.195 47 P CA 0.199 63.128 63.100 -0.284 0.000 0.768 47 P CB 0.436 31.961 31.700 -0.292 0.000 0.838 48 T N -1.050 113.413 114.554 -0.150 0.000 3.040 48 T HA 0.233 4.591 4.350 0.014 0.000 0.250 48 T C 1.157 175.781 174.700 -0.125 0.000 1.058 48 T CA 0.187 62.212 62.100 -0.125 0.000 0.988 48 T CB -0.379 68.442 68.868 -0.078 0.000 0.993 48 T HN 0.371 nan 8.240 nan 0.000 0.519 49 G N 0.995 109.721 108.800 -0.124 0.000 2.580 49 G HA2 0.498 4.467 3.960 0.014 0.000 0.225 49 G HA3 0.498 4.467 3.960 0.014 0.000 0.225 49 G C 0.604 175.399 174.900 -0.176 0.000 1.521 49 G CA -0.076 44.954 45.100 -0.116 0.000 1.068 49 G HN 1.262 nan 8.290 nan 0.000 0.564 50 G N -3.670 105.040 108.800 -0.151 0.000 2.758 50 G HA2 0.473 4.442 3.960 0.014 0.000 0.686 50 G HA3 0.473 4.442 3.960 0.014 0.000 0.686 50 G C -0.361 174.405 174.900 -0.224 0.000 1.389 50 G CA 0.638 45.625 45.100 -0.189 0.000 0.845 50 G HN 1.603 nan 8.290 nan 0.000 0.572 51 E N 0.137 120.227 120.200 -0.182 0.000 2.171 51 E HA 0.597 4.955 4.350 0.014 0.000 0.271 51 E C -0.155 176.363 176.600 -0.137 0.000 0.916 51 E CA -0.585 55.749 56.400 -0.109 0.000 0.774 51 E CB 0.886 30.577 29.700 -0.015 0.000 1.128 51 E HN 1.029 nan 8.360 nan 0.000 0.403 52 W N 1.621 122.919 121.300 -0.003 0.000 2.253 52 W HA 0.417 5.085 4.660 0.013 0.000 0.322 52 W C 0.220 176.742 176.519 0.006 0.000 1.342 52 W CA -0.386 56.955 57.345 -0.008 0.000 1.218 52 W CB 0.763 30.210 29.460 -0.021 0.000 1.205 52 W HN 0.396 nan 8.180 nan 0.000 0.551 53 I N 3.801 124.537 120.570 0.277 0.000 2.378 53 I HA 0.189 4.367 4.170 0.014 0.000 0.291 53 I C 0.679 176.899 176.117 0.173 0.000 0.992 53 I CA -0.608 60.805 61.300 0.188 0.000 1.154 53 I CB 0.993 39.087 38.000 0.158 0.000 1.315 53 I HN 0.372 nan 8.210 nan 0.000 0.448 57 D N 2.480 122.812 120.400 -0.113 0.000 2.363 57 D HA 0.243 4.891 4.640 0.014 0.000 0.220 57 D C 1.707 177.677 176.300 -0.551 0.000 0.994 57 D CA 1.091 54.943 54.000 -0.246 0.000 0.890 57 D CB -0.027 40.743 40.800 -0.049 0.000 0.906 57 D HN 1.376 nan 8.370 nan 0.000 0.530 58 G N -1.074 106.898 108.800 -1.380 0.000 2.176 58 G HA2 -0.356 3.613 3.960 0.014 0.000 0.253 58 G HA3 -0.356 3.613 3.960 0.014 0.000 0.253 58 G C 1.211 175.877 174.900 -0.390 0.000 0.979 58 G CA 0.526 45.011 45.100 -1.026 0.000 0.641 58 G HN 0.426 nan 8.290 nan 0.000 0.530 59 K N -1.107 119.167 120.400 -0.209 0.000 2.504 59 K HA 0.473 4.802 4.320 0.014 0.000 0.203 59 K C 0.953 177.648 176.600 0.157 0.000 1.350 59 K CA 1.529 57.831 56.287 0.026 0.000 0.953 59 K CB 1.020 33.520 32.500 -0.000 0.000 1.243 59 K HN 1.497 nan 8.250 nan 0.000 0.534 60 T N -2.166 112.528 114.554 0.233 0.000 2.841 60 T HA 0.560 4.918 4.350 0.014 0.000 0.296 60 T C 0.115 175.035 174.700 0.366 0.000 1.166 60 T CA -0.802 61.450 62.100 0.254 0.000 1.007 60 T CB 1.267 70.244 68.868 0.182 0.000 1.253 60 T HN 0.003 nan 8.240 nan 0.000 0.511 61 L N 1.069 122.448 121.223 0.260 0.000 2.728 61 L HA 0.303 4.652 4.340 0.014 0.000 0.235 61 L C 0.272 177.364 176.870 0.371 0.000 1.197 61 L CA -0.666 54.323 54.840 0.249 0.000 0.992 61 L CB -0.700 41.422 42.059 0.105 0.000 1.263 61 L HN 0.550 nan 8.230 nan 0.000 0.484 62 N N 1.420 120.315 118.700 0.325 0.000 2.458 62 N HA 0.125 4.874 4.740 0.014 0.000 0.258 62 N C 1.304 176.992 175.510 0.297 0.000 1.219 62 N CA 1.137 54.334 53.050 0.245 0.000 0.902 62 N CB 1.140 39.731 38.487 0.173 0.000 1.076 62 N HN 0.349 nan 8.380 nan 0.000 0.455 63 G N 0.209 109.063 108.800 0.090 0.000 2.217 63 G HA2 -0.235 3.733 3.960 0.014 0.000 0.246 63 G HA3 -0.235 3.733 3.960 0.014 0.000 0.246 63 G C -0.610 174.012 174.900 -0.465 0.000 0.990 63 G CA -0.227 44.751 45.100 -0.203 0.000 0.627 63 G HN 0.533 nan 8.290 nan 0.000 0.522 64 W N 1.094 122.347 121.300 -0.080 0.000 2.647 64 W HA 0.856 5.523 4.660 0.012 0.000 0.353 64 W C 0.752 177.193 176.519 -0.130 0.000 1.080 64 W CA -0.516 56.767 57.345 -0.104 0.000 1.208 64 W CB 1.003 30.414 29.460 -0.083 0.000 1.396 64 W HN 0.507 nan 8.180 nan 0.000 0.573 65 R N 0.289 120.831 120.500 0.070 0.000 2.747 65 R HA 0.799 5.147 4.340 0.014 0.000 0.272 65 R C -0.124 176.159 176.300 -0.029 0.000 1.032 65 R CA -1.283 54.816 56.100 -0.001 0.000 0.896 65 R CB 0.394 30.657 30.300 -0.061 0.000 1.253 65 R HN 0.600 nan 8.270 nan 0.000 0.461 66 G N 0.315 109.109 108.800 -0.010 0.000 2.483 66 G HA2 0.143 4.111 3.960 0.014 0.000 0.248 66 G HA3 0.143 4.111 3.960 0.014 0.000 0.248 66 G C -0.971 173.927 174.900 -0.002 0.000 1.248 66 G CA -0.330 44.789 45.100 0.032 0.000 0.838 66 G HN 0.537 nan 8.290 nan 0.000 0.566 67 Y N 1.423 121.674 120.300 -0.081 0.000 2.729 67 Y HA 0.128 4.684 4.550 0.011 0.000 0.331 67 Y C 1.278 177.140 175.900 -0.063 0.000 1.208 67 Y CA 0.314 58.331 58.100 -0.139 0.000 1.521 67 Y CB -0.150 38.210 38.460 -0.167 0.000 1.233 67 Y HN 0.757 nan 8.280 nan 0.000 0.539 68 C N 4.697 123.601 119.300 -0.661 0.000 4.356 68 C HA -0.254 4.215 4.460 0.014 0.000 0.296 68 C C 0.331 175.216 174.990 -0.176 0.000 1.424 68 C CA 1.076 59.833 59.018 -0.435 0.000 2.000 68 C CB -2.919 24.570 27.740 -0.419 0.000 1.262 68 C HN 0.877 nan 8.230 nan 0.000 0.789 69 R N -1.151 119.267 120.500 -0.137 0.000 2.799 69 R HA 0.470 4.818 4.340 0.014 0.000 0.270 69 R C 0.295 176.551 176.300 -0.074 0.000 1.010 69 R CA -0.812 55.249 56.100 -0.066 0.000 0.916 69 R CB 0.637 30.934 30.300 -0.004 0.000 1.228 69 R HN 0.008 nan 8.270 nan 0.000 0.469 70 Q N 0.542 120.313 119.800 -0.048 0.000 2.396 70 Q HA 0.026 4.375 4.340 0.014 0.000 0.209 70 Q C -0.180 175.808 176.000 -0.020 0.000 0.906 70 Q CA 0.801 56.577 55.803 -0.046 0.000 0.927 70 Q CB 0.359 29.072 28.738 -0.041 0.000 1.069 70 Q HN 0.618 nan 8.270 nan 0.000 0.523 71 D N -0.673 119.729 120.400 0.003 0.000 2.387 71 D HA 0.178 4.826 4.640 0.014 0.000 0.255 71 D C 0.006 176.336 176.300 0.050 0.000 1.081 71 D CA -0.804 53.214 54.000 0.029 0.000 0.994 71 D CB 1.483 42.306 40.800 0.038 0.000 1.127 71 D HN -0.324 nan 8.370 nan 0.000 0.513 72 V N 1.757 121.715 119.914 0.075 0.000 2.455 72 V HA 0.209 4.337 4.120 0.014 0.000 0.273 72 V C -1.904 174.294 176.094 0.172 0.000 1.045 72 V CA -1.079 61.286 62.300 0.108 0.000 0.976 72 V CB 0.627 32.521 31.823 0.117 0.000 0.993 72 V HN 0.545 nan 8.190 nan 0.000 0.475 73 P HA 0.200 nan 4.420 nan 0.000 0.269 73 P C -0.015 177.467 177.300 0.303 0.000 1.209 73 P CA -0.081 63.194 63.100 0.291 0.000 0.776 73 P CB 0.344 32.276 31.700 0.387 0.000 0.876 74 L N 1.853 123.180 121.223 0.173 0.000 2.540 74 L HA 0.435 4.784 4.340 0.014 0.000 0.276 74 L C 1.635 178.493 176.870 -0.020 0.000 1.212 74 L CA 0.910 55.798 54.840 0.080 0.000 0.893 74 L CB -1.386 40.702 42.059 0.049 0.000 1.138 74 L HN 0.840 nan 8.230 nan 0.000 0.491 75 G N 0.722 109.411 108.800 -0.184 0.000 2.541 75 G HA2 -0.176 3.792 3.960 0.014 0.000 0.201 75 G HA3 -0.176 3.792 3.960 0.014 0.000 0.201 75 G C 0.007 174.564 174.900 -0.571 0.000 1.026 75 G CA 0.010 44.704 45.100 -0.676 0.000 0.687 75 G HN 1.105 nan 8.290 nan 0.000 0.492 76 W N 1.808 123.065 121.300 -0.071 0.000 2.266 76 W HA 0.535 5.200 4.660 0.008 0.000 0.317 76 W C 0.603 177.110 176.519 -0.019 0.000 1.310 76 W CA 0.139 57.487 57.345 0.005 0.000 1.207 76 W CB 1.358 30.848 29.460 0.050 0.000 1.199 76 W HN 0.610 nan 8.180 nan 0.000 0.544 77 V N 0.768 120.815 119.914 0.222 0.000 3.114 77 V HA 0.736 4.865 4.120 0.014 0.000 0.308 77 V C -1.002 175.188 176.094 0.158 0.000 1.168 77 V CA -1.392 60.995 62.300 0.145 0.000 1.015 77 V CB 1.467 33.334 31.823 0.074 0.000 1.050 77 V HN 0.150 nan 8.190 nan 0.000 0.433 78 V N 1.489 121.500 119.914 0.162 0.000 2.394 78 V HA 0.843 4.971 4.120 0.014 0.000 0.282 78 V C 0.415 176.615 176.094 0.176 0.000 1.031 78 V CA 0.657 63.084 62.300 0.212 0.000 0.881 78 V CB 0.917 32.922 31.823 0.304 0.000 0.982 78 V HN 1.401 nan 8.190 nan 0.000 0.451 79 E N 2.349 122.659 120.200 0.183 0.000 2.274 79 E HA 0.475 4.834 4.350 0.014 0.000 0.269 79 E C -0.166 176.530 176.600 0.160 0.000 0.891 79 E CA -0.524 55.961 56.400 0.141 0.000 0.784 79 E CB 0.994 30.761 29.700 0.112 0.000 1.225 79 E HN 0.849 nan 8.360 nan 0.000 0.412 80 D N 1.504 121.981 120.400 0.129 0.000 2.708 80 D HA -0.216 4.433 4.640 0.014 0.000 0.236 80 D C 1.089 177.471 176.300 0.138 0.000 1.146 80 D CA 2.120 56.191 54.000 0.118 0.000 0.662 80 D CB -1.506 39.367 40.800 0.121 0.000 1.059 80 D HN 2.069 nan 8.370 nan 0.000 0.428 81 G N -1.278 107.613 108.800 0.152 0.000 2.143 81 G HA2 -0.263 3.706 3.960 0.014 0.000 0.249 81 G HA3 -0.263 3.706 3.960 0.014 0.000 0.249 81 G C 0.205 175.311 174.900 0.343 0.000 0.981 81 G CA 0.510 45.699 45.100 0.148 0.000 0.665 81 G HN 0.616 nan 8.290 nan 0.000 0.528 82 S N -0.616 115.336 115.700 0.419 0.000 2.548 82 S HA 0.695 5.174 4.470 0.014 0.000 0.286 82 S C 0.138 174.901 174.600 0.272 0.000 1.098 82 S CA -0.707 57.756 58.200 0.439 0.000 0.930 82 S CB 1.844 65.297 63.200 0.421 0.000 1.070 82 S HN 0.396 nan 8.310 nan 0.000 0.480 83 I N 2.142 122.707 120.570 -0.008 0.000 2.441 83 I HA 0.398 4.577 4.170 0.014 0.000 0.287 83 I C 0.490 176.770 176.117 0.272 0.000 1.049 83 I CA 0.265 61.542 61.300 -0.039 0.000 1.381 83 I CB 1.290 39.042 38.000 -0.414 0.000 1.409 83 I HN 0.450 nan 8.210 nan 0.000 0.523 84 T N 4.944 119.673 114.554 0.292 0.000 2.894 84 T HA 0.317 4.676 4.350 0.014 0.000 0.309 84 T C -1.497 173.255 174.700 0.087 0.000 1.208 84 T CA -0.453 61.789 62.100 0.236 0.000 1.016 84 T CB 1.033 69.962 68.868 0.102 0.000 1.192 84 T HN 0.335 nan 8.240 nan 0.000 0.491 85 Y N 3.760 123.839 120.300 -0.368 0.000 2.341 85 Y HA 0.465 5.020 4.550 0.008 0.000 0.340 85 Y C 1.106 176.790 175.900 -0.359 0.000 0.997 85 Y CA -0.313 57.317 58.100 -0.782 0.000 1.149 85 Y CB 0.984 38.644 38.460 -1.332 0.000 1.171 85 Y HN 0.511 nan 8.280 nan 0.000 0.494 86 K N 4.126 124.125 120.400 -0.669 0.000 2.308 86 K HA 0.293 4.622 4.320 0.014 0.000 0.197 86 K C 0.879 177.278 176.600 -0.334 0.000 1.049 86 K CA 0.758 56.844 56.287 -0.334 0.000 0.991 86 K CB -0.185 32.184 32.500 -0.219 0.000 0.836 86 K HN 0.990 nan 8.250 nan 0.000 0.500 97 G N 0.176 109.161 108.800 0.309 0.000 3.596 97 G HA2 0.266 4.234 3.960 0.014 0.000 0.274 97 G HA3 0.266 4.234 3.960 0.014 0.000 0.274 97 G C -0.676 174.410 174.900 0.311 0.000 1.007 97 G CA -0.279 44.968 45.100 0.246 0.000 0.825 97 G HN 0.538 nan 8.290 nan 0.000 0.508 98 D N 0.278 120.816 120.400 0.231 0.000 2.362 98 D HA 0.394 5.042 4.640 0.014 0.000 0.242 98 D C -0.376 175.991 176.300 0.111 0.000 1.132 98 D CA -0.151 53.964 54.000 0.192 0.000 0.907 98 D CB 2.176 42.972 40.800 -0.006 0.000 1.195 98 D HN 0.035 nan 8.370 nan 0.000 0.429 99 L N 2.639 123.793 121.223 -0.116 0.000 2.296 99 L HA 0.482 4.830 4.340 0.014 0.000 0.286 99 L C -0.886 175.957 176.870 -0.044 0.000 1.023 99 L CA -0.424 54.195 54.840 -0.369 0.000 0.812 99 L CB 0.740 42.012 42.059 -1.311 0.000 1.223 99 L HN 0.401 nan 8.230 nan 0.000 0.421 100 I N 1.237 121.847 120.570 0.067 0.000 2.693 100 I HA 0.453 4.631 4.170 0.014 0.000 0.303 100 I C -1.203 174.962 176.117 0.080 0.000 1.025 100 I CA -1.021 60.342 61.300 0.105 0.000 1.086 100 I CB 1.632 39.580 38.000 -0.086 0.000 1.268 100 I HN 0.568 nan 8.210 nan 0.000 0.440 101 Y N 3.084 123.195 120.300 -0.315 0.000 2.319 101 Y HA 0.189 4.747 4.550 0.014 0.000 0.328 101 Y C 0.463 176.192 175.900 -0.285 0.000 1.133 101 Y CA -0.048 57.595 58.100 -0.761 0.000 1.265 101 Y CB 0.889 38.745 38.460 -1.007 0.000 1.218 101 Y HN 0.654 nan 8.280 nan 0.000 0.508 102 D N 5.691 125.610 120.400 -0.801 0.000 2.934 102 D HA 0.118 4.766 4.640 0.014 0.000 0.237 102 D C -0.892 175.219 176.300 -0.314 0.000 1.158 102 D CA 0.326 54.079 54.000 -0.413 0.000 0.971 102 D CB -0.685 39.881 40.800 -0.391 0.000 1.123 102 D HN 0.536 nan 8.370 nan 0.000 0.467 103 K N 0.897 121.196 120.400 -0.169 0.000 2.557 103 K HA 0.216 4.545 4.320 0.014 0.000 0.257 103 K C -0.899 175.321 176.600 -0.634 0.000 0.933 103 K CA -0.773 55.289 56.287 -0.375 0.000 0.820 103 K CB 1.297 33.520 32.500 -0.461 0.000 1.330 103 K HN -0.150 nan 8.250 nan 0.000 0.432 104 K N 2.638 122.573 120.400 -0.775 0.000 2.185 104 K HA 0.389 4.717 4.320 0.014 0.000 0.271 104 K C -0.805 175.299 176.600 -0.826 0.000 1.013 104 K CA -0.285 55.500 56.287 -0.836 0.000 0.943 104 K CB 0.570 32.645 32.500 -0.708 0.000 0.998 104 K HN 0.237 nan 8.250 nan 0.000 0.468 105 F N 0.559 120.380 119.950 -0.214 0.000 2.603 105 F HA 0.353 4.888 4.527 0.013 0.000 0.317 105 F C 1.023 176.874 175.800 0.084 0.000 1.066 105 F CA -0.753 57.192 58.000 -0.093 0.000 0.941 105 F CB 1.986 40.787 39.000 -0.332 0.000 1.291 105 F HN 0.460 nan 8.300 nan 0.000 0.472 106 K N -0.080 120.589 120.400 0.449 0.000 2.638 106 K HA 0.305 4.634 4.320 0.014 0.000 0.207 106 K C -0.503 176.317 176.600 0.366 0.000 1.429 106 K CA 0.032 56.528 56.287 0.349 0.000 0.957 106 K CB 0.467 33.055 32.500 0.146 0.000 1.733 106 K HN 0.471 nan 8.250 nan 0.000 0.474 107 N N 1.162 120.043 118.700 0.302 0.000 2.424 107 N HA 0.319 5.068 4.740 0.014 0.000 0.271 107 N C -1.252 174.415 175.510 0.262 0.000 0.985 107 N CA -0.183 52.968 53.050 0.169 0.000 0.921 107 N CB 1.325 39.917 38.487 0.175 0.000 1.149 107 N HN 0.169 nan 8.380 nan 0.000 0.492 108 F N -1.630 118.369 119.950 0.083 0.000 2.770 108 F HA 0.536 5.072 4.527 0.015 0.000 0.313 108 F C -1.604 174.181 175.800 -0.025 0.000 1.154 108 F CA -1.182 56.809 58.000 -0.015 0.000 0.923 108 F CB 0.764 39.708 39.000 -0.093 0.000 1.301 108 F HN -0.028 nan 8.300 nan 0.000 0.449 109 V N 2.653 122.665 119.914 0.164 0.000 2.378 109 V HA 0.471 4.599 4.120 0.014 0.000 0.288 109 V C -1.212 175.102 176.094 0.367 0.000 1.016 109 V CA -0.483 61.912 62.300 0.158 0.000 0.840 109 V CB 1.224 33.020 31.823 -0.046 0.000 0.994 109 V HN 0.710 nan 8.190 nan 0.000 0.431 110 F N 4.575 124.693 119.950 0.280 0.000 2.458 110 F HA 0.688 5.223 4.527 0.014 0.000 0.336 110 F C -0.015 175.862 175.800 0.128 0.000 1.114 110 F CA -0.516 57.580 58.000 0.159 0.000 0.987 110 F CB 1.431 40.477 39.000 0.077 0.000 1.130 110 F HN 0.537 nan 8.300 nan 0.000 0.458 111 E N 6.752 126.637 120.200 -0.526 0.000 2.266 111 E HA 0.623 4.981 4.350 0.014 0.000 0.268 111 E C -1.487 174.667 176.600 -0.744 0.000 0.879 111 E CA -0.987 55.074 56.400 -0.565 0.000 0.762 111 E CB 3.249 32.748 29.700 -0.335 0.000 1.199 111 E HN 0.728 nan 8.360 nan 0.000 0.422 112 I N 1.002 121.274 120.570 -0.497 0.000 2.775 112 I HA 0.244 4.422 4.170 0.014 0.000 0.295 112 I C -1.523 174.642 176.117 0.081 0.000 1.287 112 I CA -0.382 60.799 61.300 -0.199 0.000 1.029 112 I CB 2.015 39.899 38.000 -0.193 0.000 1.282 112 I HN 0.494 nan 8.210 nan 0.000 0.426 113 E N 7.136 127.450 120.200 0.190 0.000 2.191 113 E HA 0.465 4.824 4.350 0.014 0.000 0.274 113 E C -1.733 175.243 176.600 0.626 0.000 0.948 113 E CA -0.616 55.955 56.400 0.285 0.000 0.802 113 E CB 1.573 31.311 29.700 0.064 0.000 1.137 113 E HN 0.480 nan 8.360 nan 0.000 0.397 114 W N 1.791 123.359 121.300 0.447 0.000 3.167 114 W HA 0.642 5.311 4.660 0.015 0.000 0.324 114 W C -1.533 174.934 176.519 -0.086 0.000 1.230 114 W CA -1.014 56.452 57.345 0.201 0.000 1.184 114 W CB 0.877 30.369 29.460 0.053 0.000 1.414 114 W HN 0.389 nan 8.180 nan 0.000 0.551 115 K N 2.447 122.617 120.400 -0.384 0.000 2.468 115 K HA 0.668 4.996 4.320 0.014 0.000 0.252 115 K C -2.054 174.396 176.600 -0.249 0.000 0.932 115 K CA -0.688 55.190 56.287 -0.683 0.000 0.794 115 K CB 2.937 34.522 32.500 -1.524 0.000 1.241 115 K HN 0.644 nan 8.250 nan 0.000 0.428 116 I N 3.575 124.108 120.570 -0.062 0.000 2.530 116 I HA 0.249 4.428 4.170 0.014 0.000 0.297 116 I C -0.464 175.686 176.117 0.055 0.000 1.011 116 I CA -0.633 60.715 61.300 0.080 0.000 1.107 116 I CB 1.312 39.492 38.000 0.300 0.000 1.285 116 I HN 0.816 nan 8.210 nan 0.000 0.436 117 D N 5.556 125.975 120.400 0.031 0.000 2.411 117 D HA 0.028 4.677 4.640 0.014 0.000 0.251 117 D C -0.279 175.965 176.300 -0.094 0.000 1.201 117 D CA -0.398 53.620 54.000 0.031 0.000 0.996 117 D CB 0.957 41.752 40.800 -0.008 0.000 1.101 117 D HN 0.207 nan 8.370 nan 0.000 0.504 118 K N -0.506 119.658 120.400 -0.393 0.000 2.511 118 K HA 0.287 4.615 4.320 0.014 0.000 0.280 118 K C 0.666 177.043 176.600 -0.372 0.000 1.008 118 K CA 0.553 56.301 56.287 -0.898 0.000 1.050 118 K CB -0.889 31.076 32.500 -0.893 0.000 0.889 118 K HN 1.003 nan 8.250 nan 0.000 0.484 119 A N 2.056 124.701 122.820 -0.293 0.000 2.799 119 A HA -0.143 4.186 4.320 0.014 0.000 0.287 119 A C 0.811 178.369 177.584 -0.043 0.000 1.484 119 A CA 1.217 53.184 52.037 -0.117 0.000 0.813 119 A CB -2.254 16.686 19.000 -0.101 0.000 1.009 119 A HN 1.549 nan 8.150 nan 0.000 0.545 120 G N -0.581 108.207 108.800 -0.020 0.000 2.572 120 G HA2 0.556 4.525 3.960 0.014 0.000 0.261 120 G HA3 0.556 4.525 3.960 0.014 0.000 0.261 120 G C -0.301 174.631 174.900 0.054 0.000 1.197 120 G CA 0.013 45.133 45.100 0.034 0.000 0.870 120 G HN 1.801 nan 8.290 nan 0.000 0.548 121 N N -1.807 116.926 118.700 0.055 0.000 2.367 121 N HA 0.594 5.342 4.740 0.014 0.000 0.278 121 N C -0.769 174.752 175.510 0.019 0.000 1.117 121 N CA -0.549 52.523 53.050 0.038 0.000 0.867 121 N CB 2.313 40.826 38.487 0.043 0.000 1.649 121 N HN 0.629 nan 8.380 nan 0.000 0.479 122 S N 0.539 116.234 115.700 -0.008 0.000 2.815 122 S HA 0.934 5.413 4.470 0.014 0.000 0.296 122 S C -1.551 173.024 174.600 -0.042 0.000 1.224 122 S CA -0.160 58.050 58.200 0.016 0.000 0.938 122 S CB 0.887 64.158 63.200 0.119 0.000 1.285 122 S HN 1.358 nan 8.310 nan 0.000 0.549 123 G N 0.324 109.100 108.800 -0.039 0.000 2.519 123 G HA2 0.555 4.523 3.960 0.014 0.000 0.292 123 G HA3 0.555 4.523 3.960 0.014 0.000 0.292 123 G C -2.215 172.519 174.900 -0.276 0.000 1.507 123 G CA -0.594 44.390 45.100 -0.194 0.000 0.806 123 G HN 0.682 nan 8.290 nan 0.000 0.523 124 I N 0.651 121.042 120.570 -0.299 0.000 2.418 124 I HA 0.477 4.656 4.170 0.014 0.000 0.287 124 I C -0.859 175.094 176.117 -0.274 0.000 1.008 124 I CA -0.625 60.560 61.300 -0.191 0.000 1.104 124 I CB 1.628 39.633 38.000 0.009 0.000 1.264 124 I HN 0.272 nan 8.210 nan 0.000 0.438 125 F N 5.416 125.472 119.950 0.176 0.000 2.425 125 F HA 0.359 4.894 4.527 0.014 0.000 0.331 125 F C 0.421 176.335 175.800 0.191 0.000 1.085 125 F CA -0.415 57.661 58.000 0.127 0.000 1.028 125 F CB 0.871 39.891 39.000 0.033 0.000 1.177 125 F HN 0.447 nan 8.300 nan 0.000 0.487 126 Y N -2.340 118.144 120.300 0.306 0.000 2.729 126 Y HA 0.244 4.802 4.550 0.014 0.000 0.266 126 Y C 0.610 176.673 175.900 0.271 0.000 1.064 126 Y CA -0.073 58.153 58.100 0.210 0.000 1.251 126 Y CB -0.289 38.333 38.460 0.268 0.000 1.379 126 Y HN 0.461 nan 8.280 nan 0.000 0.569 127 T N -1.530 113.100 114.554 0.127 0.000 3.337 127 T HA 0.704 5.062 4.350 0.014 0.000 0.299 127 T C 0.458 175.178 174.700 0.034 0.000 0.998 127 T CA 0.099 62.247 62.100 0.079 0.000 0.948 127 T CB -0.337 68.484 68.868 -0.078 0.000 1.170 127 T HN 0.453 nan 8.240 nan 0.000 0.508 128 A N 1.940 124.822 122.820 0.103 0.000 2.462 128 A HA 0.563 4.892 4.320 0.014 0.000 0.243 128 A C 0.233 177.919 177.584 0.169 0.000 1.076 128 A CA -0.267 51.827 52.037 0.095 0.000 0.773 128 A CB 0.287 19.336 19.000 0.083 0.000 1.010 128 A HN 0.475 nan 8.150 nan 0.000 0.493 129 Q N 1.264 121.137 119.800 0.123 0.000 2.256 129 Q HA 0.263 4.612 4.340 0.014 0.000 0.257 129 Q C -0.707 175.405 176.000 0.187 0.000 0.936 129 Q CA -0.241 55.646 55.803 0.139 0.000 0.903 129 Q CB 1.506 30.271 28.738 0.046 0.000 1.263 129 Q HN 0.766 nan 8.270 nan 0.000 0.440 130 E N 2.633 122.908 120.200 0.126 0.000 2.003 130 E HA 0.234 4.592 4.350 0.014 0.000 0.279 130 E C -0.438 176.089 176.600 -0.120 0.000 1.132 130 E CA 0.021 56.330 56.400 -0.152 0.000 0.888 130 E CB 0.266 29.802 29.700 -0.273 0.000 1.056 130 E HN 0.371 nan 8.360 nan 0.000 0.399 131 I N 3.507 124.028 120.570 -0.082 0.000 2.420 131 I HA 0.094 4.273 4.170 0.014 0.000 0.282 131 I C 0.444 176.537 176.117 -0.041 0.000 1.019 131 I CA -0.676 60.600 61.300 -0.039 0.000 1.130 131 I CB 1.210 39.215 38.000 0.007 0.000 1.262 131 I HN 0.222 nan 8.210 nan 0.000 0.454 132 E N 4.757 124.926 120.200 -0.051 0.000 2.529 132 E HA 0.019 4.377 4.350 0.014 0.000 0.259 132 E C 1.195 177.850 176.600 0.092 0.000 0.966 132 E CA 1.066 57.467 56.400 0.002 0.000 0.937 132 E CB 0.685 30.371 29.700 -0.024 0.000 0.923 132 E HN 0.981 nan 8.360 nan 0.000 0.468 133 G N 3.425 112.372 108.800 0.245 0.000 2.184 133 G HA2 -0.272 3.696 3.960 0.014 0.000 0.264 133 G HA3 -0.272 3.696 3.960 0.014 0.000 0.264 133 G C 0.354 175.418 174.900 0.273 0.000 0.975 133 G CA 0.686 45.931 45.100 0.242 0.000 0.642 133 G HN 0.486 nan 8.290 nan 0.000 0.536 134 T N 2.282 116.936 114.554 0.167 0.000 2.792 134 T HA 0.576 4.934 4.350 0.014 0.000 0.280 134 T C -2.508 171.813 174.700 -0.632 0.000 0.990 134 T CA -1.000 60.966 62.100 -0.223 0.000 0.960 134 T CB 2.730 71.496 68.868 -0.170 0.000 0.939 134 T HN 0.009 nan 8.240 nan 0.000 0.439 135 P HA 0.197 nan 4.420 nan 0.000 0.269 135 P C 1.076 177.591 177.300 -1.308 0.000 1.215 135 P CA -0.324 61.878 63.100 -1.497 0.000 0.780 135 P CB 0.636 31.347 31.700 -1.649 0.000 0.898 136 I N 2.525 122.141 120.570 -1.589 0.000 2.264 136 I HA -0.304 3.875 4.170 0.014 0.000 0.248 136 I C 1.480 177.046 176.117 -0.918 0.000 1.111 136 I CA 1.567 62.005 61.300 -1.436 0.000 1.382 136 I CB -0.150 36.853 38.000 -1.663 0.000 1.060 136 I HN 0.417 nan 8.210 nan 0.000 0.418 137 Y N -1.927 117.950 120.300 -0.705 0.000 2.578 137 Y HA -0.049 4.508 4.550 0.012 0.000 0.297 137 Y C 1.575 177.502 175.900 0.045 0.000 1.176 137 Y CA 0.049 57.995 58.100 -0.257 0.000 1.315 137 Y CB -1.290 37.225 38.460 0.092 0.000 1.031 137 Y HN 0.106 nan 8.280 nan 0.000 0.524 138 Y N 1.247 121.334 120.300 -0.356 0.000 2.516 138 Y HA -0.008 4.553 4.550 0.018 0.000 0.291 138 Y C 1.896 177.696 175.900 -0.167 0.000 1.131 138 Y CA 0.228 58.217 58.100 -0.185 0.000 1.281 138 Y CB -0.236 38.116 38.460 -0.180 0.000 1.013 138 Y HN 0.403 nan 8.280 nan 0.000 0.554 139 S N -2.743 112.937 115.700 -0.033 0.000 2.749 139 S HA 0.409 4.888 4.470 0.014 0.000 0.246 139 S C 0.217 174.790 174.600 -0.044 0.000 1.023 139 S CA -0.107 58.072 58.200 -0.034 0.000 1.012 139 S CB 0.339 63.526 63.200 -0.021 0.000 0.942 139 S HN 0.044 nan 8.310 nan 0.000 0.531 140 S N 2.224 117.910 115.700 -0.024 0.000 2.535 140 S HA 0.626 5.104 4.470 0.014 0.000 0.272 140 S C -3.178 171.483 174.600 0.102 0.000 1.149 140 S CA -1.121 57.092 58.200 0.022 0.000 0.888 140 S CB 1.431 64.678 63.200 0.079 0.000 1.110 140 S HN 0.124 nan 8.310 nan 0.000 0.463 141 P HA 0.160 nan 4.420 nan 0.000 0.268 141 P C -0.972 176.437 177.300 0.182 0.000 1.208 141 P CA 0.045 63.282 63.100 0.229 0.000 0.777 141 P CB 0.323 32.259 31.700 0.393 0.000 0.875 142 E N 1.592 121.965 120.200 0.289 0.000 2.145 142 E HA 0.154 4.512 4.350 0.014 0.000 0.270 142 E C -1.259 175.541 176.600 0.334 0.000 0.906 142 E CA -0.890 55.587 56.400 0.128 0.000 0.761 142 E CB 0.560 30.284 29.700 0.040 0.000 1.116 142 E HN 0.326 nan 8.360 nan 0.000 0.408 143 Y N 4.397 124.824 120.300 0.210 0.000 2.584 143 Y HA 0.097 4.655 4.550 0.014 0.000 0.351 143 Y C 0.009 175.916 175.900 0.012 0.000 1.030 143 Y CA -0.301 57.900 58.100 0.168 0.000 1.332 143 Y CB 0.437 38.888 38.460 -0.014 0.000 1.148 143 Y HN 0.529 nan 8.280 nan 0.000 0.528 144 Q N 5.205 125.079 119.800 0.122 0.000 2.332 144 Q HA 0.398 4.746 4.340 0.014 0.000 0.263 144 Q C -1.770 174.228 176.000 -0.004 0.000 0.979 144 Q CA 0.099 55.956 55.803 0.091 0.000 0.885 144 Q CB 0.481 29.328 28.738 0.183 0.000 1.218 144 Q HN 0.804 nan 8.270 nan 0.000 0.405 145 L N 5.201 126.368 121.223 -0.094 0.000 2.349 145 L HA 0.651 4.999 4.340 0.014 0.000 0.278 145 L C -1.090 175.730 176.870 -0.083 0.000 0.996 145 L CA -0.922 53.735 54.840 -0.305 0.000 0.825 145 L CB 1.348 43.051 42.059 -0.593 0.000 1.243 145 L HN 0.615 nan 8.230 nan 0.000 0.412 146 L N 2.370 123.618 121.223 0.041 0.000 2.506 146 L HA 0.438 4.787 4.340 0.014 0.000 0.257 146 L C -1.010 175.971 176.870 0.185 0.000 0.964 146 L CA -0.296 54.608 54.840 0.108 0.000 0.836 146 L CB 2.473 44.595 42.059 0.105 0.000 1.384 146 L HN 0.427 nan 8.230 nan 0.000 0.410 147 D N 2.050 122.538 120.400 0.146 0.000 2.359 147 D HA 0.104 4.752 4.640 0.014 0.000 0.250 147 D C 0.557 176.926 176.300 0.115 0.000 1.264 147 D CA 0.238 54.327 54.000 0.147 0.000 0.911 147 D CB 0.629 41.469 40.800 0.066 0.000 1.056 147 D HN 0.446 nan 8.370 nan 0.000 0.499 148 N N 2.036 120.816 118.700 0.132 0.000 2.289 148 N HA -0.138 4.611 4.740 0.014 0.000 0.184 148 N C 1.235 176.792 175.510 0.078 0.000 1.016 148 N CA 0.573 53.682 53.050 0.098 0.000 0.872 148 N CB 0.169 38.715 38.487 0.099 0.000 0.973 148 N HN 0.407 nan 8.380 nan 0.000 0.433 149 E N 0.026 120.282 120.200 0.093 0.000 2.299 149 E HA 0.116 4.474 4.350 0.014 0.000 0.193 149 E C 0.386 177.016 176.600 0.050 0.000 0.998 149 E CA 0.270 56.718 56.400 0.080 0.000 0.851 149 E CB 0.122 29.893 29.700 0.118 0.000 0.795 149 E HN 0.468 nan 8.360 nan 0.000 0.492 153 D N 0.643 121.067 120.400 0.040 0.000 2.263 153 D HA -0.027 4.621 4.640 0.014 0.000 0.208 153 D C 1.843 178.169 176.300 0.043 0.000 0.971 153 D CA 1.434 55.468 54.000 0.056 0.000 0.867 153 D CB -0.073 40.792 40.800 0.108 0.000 0.929 153 D HN 0.320 nan 8.370 nan 0.000 0.492 154 A N 0.148 122.994 122.820 0.043 0.000 1.884 154 A HA -0.164 4.164 4.320 0.014 0.000 0.219 154 A C 2.560 180.150 177.584 0.011 0.000 1.197 154 A CA 2.653 54.710 52.037 0.033 0.000 0.637 154 A CB -1.785 17.239 19.000 0.041 0.000 0.827 154 A HN 0.547 nan 8.150 nan 0.000 0.450 155 W N -1.369 119.936 121.300 0.008 0.000 2.905 155 W HA 0.410 5.079 4.660 0.014 0.000 0.251 155 W C 2.172 178.683 176.519 -0.014 0.000 1.305 155 W CA 1.458 58.801 57.345 -0.003 0.000 1.465 155 W CB -0.858 28.603 29.460 0.001 0.000 1.122 155 W HN 0.757 nan 8.180 nan 0.000 0.659 156 E N 1.148 121.339 120.200 -0.015 0.000 2.478 156 E HA 0.373 4.732 4.350 0.014 0.000 0.194 156 E C 1.497 178.063 176.600 -0.058 0.000 1.045 156 E CA 0.514 56.900 56.400 -0.025 0.000 0.868 156 E CB -0.697 28.999 29.700 -0.006 0.000 0.885 156 E HN 0.672 nan 8.360 nan 0.000 0.505 157 G N -0.847 107.905 108.800 -0.079 0.000 2.611 157 G HA2 0.279 4.248 3.960 0.014 0.000 0.273 157 G HA3 0.279 4.248 3.960 0.014 0.000 0.273 157 G C 0.274 175.121 174.900 -0.088 0.000 1.305 157 G CA 0.265 45.292 45.100 -0.123 0.000 1.010 157 G HN 0.565 nan 8.290 nan 0.000 0.509 158 C N 0.509 119.751 119.300 -0.097 0.000 2.246 158 C HA 0.469 4.937 4.460 0.014 0.000 0.329 158 C C 0.613 175.561 174.990 -0.069 0.000 1.221 158 C CA -0.103 58.869 59.018 -0.076 0.000 1.697 158 C CB -1.073 26.619 27.740 -0.079 0.000 2.312 158 C HN 0.944 nan 8.230 nan 0.000 0.509 159 D N 3.559 123.928 120.400 -0.053 0.000 2.772 159 D HA -0.135 4.513 4.640 0.014 0.000 0.233 159 D C 1.008 177.285 176.300 -0.039 0.000 1.143 159 D CA 2.349 56.324 54.000 -0.042 0.000 0.700 159 D CB -1.193 39.580 40.800 -0.045 0.000 1.076 159 D HN 1.695 nan 8.370 nan 0.000 0.430 160 G N 0.314 109.090 108.800 -0.040 0.000 2.175 160 G HA2 -0.374 3.595 3.960 0.014 0.000 0.244 160 G HA3 -0.374 3.595 3.960 0.014 0.000 0.244 160 G C 0.746 175.618 174.900 -0.047 0.000 0.982 160 G CA 0.667 45.748 45.100 -0.031 0.000 0.641 160 G HN 0.792 nan 8.290 nan 0.000 0.527 161 N N 0.388 119.040 118.700 -0.080 0.000 2.571 161 N HA 0.058 4.806 4.740 0.014 0.000 0.189 161 N C 1.380 176.783 175.510 -0.177 0.000 1.154 161 N CA 0.706 53.691 53.050 -0.107 0.000 0.907 161 N CB -0.252 38.165 38.487 -0.118 0.000 0.977 161 N HN 0.576 nan 8.380 nan 0.000 0.449 162 R N -0.129 120.271 120.500 -0.165 0.000 2.596 162 R HA 0.121 4.469 4.340 0.014 0.000 0.369 162 R C 0.044 176.350 176.300 0.011 0.000 1.042 162 R CA -0.306 55.696 56.100 -0.163 0.000 1.120 162 R CB 0.445 30.592 30.300 -0.255 0.000 1.353 162 R HN 0.531 nan 8.270 nan 0.000 0.564 163 Q N 0.209 120.016 119.800 0.012 0.000 2.199 163 Q HA 0.567 4.915 4.340 0.014 0.000 0.232 163 Q C -0.456 175.582 176.000 0.063 0.000 0.969 163 Q CA -0.681 55.152 55.803 0.049 0.000 0.925 163 Q CB 1.014 29.777 28.738 0.041 0.000 1.198 163 Q HN 0.025 nan 8.270 nan 0.000 0.494 164 A N 0.397 123.277 122.820 0.099 0.000 2.566 164 A HA 0.385 4.713 4.320 0.014 0.000 0.245 164 A C 1.191 178.803 177.584 0.047 0.000 1.056 164 A CA 0.722 52.830 52.037 0.119 0.000 0.757 164 A CB -1.217 17.952 19.000 0.282 0.000 0.979 164 A HN 1.519 nan 8.150 nan 0.000 0.508 165 G N 0.968 109.674 108.800 -0.157 0.000 2.195 165 G HA2 0.130 4.098 3.960 0.014 0.000 0.246 165 G HA3 0.130 4.098 3.960 0.014 0.000 0.246 165 G C 0.702 175.433 174.900 -0.280 0.000 0.984 165 G CA 0.539 45.318 45.100 -0.534 0.000 0.633 165 G HN 2.239 nan 8.290 nan 0.000 0.525 166 A N -0.162 122.609 122.820 -0.082 0.000 2.448 166 A HA 0.572 4.900 4.320 0.014 0.000 0.239 166 A C 0.833 178.503 177.584 0.144 0.000 1.080 166 A CA 0.619 52.668 52.037 0.020 0.000 0.779 166 A CB 0.606 19.615 19.000 0.016 0.000 1.026 166 A HN 1.179 nan 8.150 nan 0.000 0.499 167 V N 2.720 122.717 119.914 0.138 0.000 2.387 167 V HA 0.027 4.155 4.120 0.014 0.000 0.260 167 V C 0.088 176.306 176.094 0.207 0.000 1.054 167 V CA 0.033 62.474 62.300 0.235 0.000 0.967 167 V CB -0.527 31.338 31.823 0.070 0.000 1.036 167 V HN 0.696 nan 8.190 nan 0.000 0.481 168 Y N 5.938 126.345 120.300 0.178 0.000 2.802 168 Y HA 0.142 4.702 4.550 0.016 0.000 0.333 168 Y C 0.714 176.734 175.900 0.200 0.000 1.244 168 Y CA 1.403 59.599 58.100 0.160 0.000 1.558 168 Y CB -0.218 38.349 38.460 0.178 0.000 1.233 168 Y HN 0.944 nan 8.280 nan 0.000 0.547 174 D N 1.971 122.381 120.400 0.017 0.000 2.613 174 D HA 0.325 4.973 4.640 0.014 0.000 0.230 174 D C -2.522 173.791 176.300 0.022 0.000 1.365 174 D CA -0.800 53.211 54.000 0.018 0.000 0.976 174 D CB 2.504 43.309 40.800 0.009 0.000 1.415 174 D HN 0.122 nan 8.370 nan 0.000 0.589 175 P HA 0.248 nan 4.420 nan 0.000 0.277 175 P C -0.631 176.701 177.300 0.052 0.000 1.276 175 P CA -0.362 62.762 63.100 0.039 0.000 0.788 175 P CB 0.698 32.425 31.700 0.044 0.000 1.114 176 Q N 0.433 120.265 119.800 0.055 0.000 2.607 176 Q HA 0.327 4.676 4.340 0.014 0.000 0.247 176 Q C -2.175 173.870 176.000 0.076 0.000 1.033 176 Q CA -1.663 54.182 55.803 0.069 0.000 0.769 176 Q CB 0.202 28.975 28.738 0.058 0.000 1.169 176 Q HN 0.163 nan 8.270 nan 0.000 0.508 177 P HA 0.097 nan 4.420 nan 0.000 0.261 177 P C -0.134 177.219 177.300 0.088 0.000 1.352 177 P CA -0.223 62.928 63.100 0.085 0.000 0.891 177 P CB 0.304 32.062 31.700 0.097 0.000 1.383 178 V N 1.095 121.077 119.914 0.114 0.000 2.763 178 V HA -0.014 4.115 4.120 0.014 0.000 0.306 178 V C 0.654 176.773 176.094 0.041 0.000 1.059 178 V CA 0.040 62.408 62.300 0.113 0.000 1.138 178 V CB 0.170 32.117 31.823 0.207 0.000 0.940 178 V HN 0.099 nan 8.190 nan 0.000 0.489 179 K N 6.357 126.739 120.400 -0.030 0.000 2.107 179 K HA 0.402 4.731 4.320 0.014 0.000 0.251 179 K C -2.354 174.217 176.600 -0.048 0.000 1.012 179 K CA -1.352 54.900 56.287 -0.058 0.000 0.920 179 K CB 0.198 32.631 32.500 -0.111 0.000 1.033 179 K HN 0.516 nan 8.250 nan 0.000 0.478 180 P HA -0.085 nan 4.420 nan 0.000 0.269 180 P C -0.920 176.309 177.300 -0.118 0.000 1.217 180 P CA -0.025 63.026 63.100 -0.081 0.000 0.783 180 P CB 0.079 31.678 31.700 -0.169 0.000 0.898 181 Y N -0.513 119.767 120.300 -0.032 0.000 2.757 181 Y HA 0.280 4.839 4.550 0.015 0.000 0.344 181 Y C 1.494 177.337 175.900 -0.094 0.000 1.263 181 Y CA 0.015 58.084 58.100 -0.050 0.000 1.493 181 Y CB -0.799 37.654 38.460 -0.013 0.000 1.342 181 Y HN 0.800 nan 8.280 nan 0.000 0.627 182 G N 1.652 110.438 108.800 -0.024 0.000 2.148 182 G HA2 -0.281 3.688 3.960 0.014 0.000 0.254 182 G HA3 -0.281 3.688 3.960 0.014 0.000 0.254 182 G C -0.331 174.415 174.900 -0.256 0.000 0.981 182 G CA 0.065 45.075 45.100 -0.150 0.000 0.670 182 G HN 0.832 nan 8.290 nan 0.000 0.528 183 N N -0.817 117.712 118.700 -0.285 0.000 2.335 183 N HA 0.483 5.231 4.740 0.014 0.000 0.304 183 N C -0.678 174.609 175.510 -0.371 0.000 1.135 183 N CA -0.572 52.322 53.050 -0.260 0.000 0.817 183 N CB 0.976 39.357 38.487 -0.175 0.000 1.294 183 N HN 0.209 nan 8.380 nan 0.000 0.497 184 W N 1.200 122.380 121.300 -0.200 0.000 2.356 184 W HA 0.248 4.916 4.660 0.013 0.000 0.311 184 W C 0.602 176.909 176.519 -0.354 0.000 1.328 184 W CA -0.368 56.823 57.345 -0.257 0.000 1.251 184 W CB 0.350 29.715 29.460 -0.158 0.000 1.280 184 W HN 0.152 nan 8.180 nan 0.000 0.524 185 N N 3.481 121.944 118.700 -0.395 0.000 2.466 185 N HA 0.342 5.091 4.740 0.014 0.000 0.294 185 N C -0.660 174.687 175.510 -0.272 0.000 1.129 185 N CA -0.712 52.036 53.050 -0.503 0.000 0.931 185 N CB 1.538 39.341 38.487 -1.141 0.000 1.193 185 N HN 0.272 nan 8.380 nan 0.000 0.500 186 K N 1.036 121.392 120.400 -0.073 0.000 2.307 186 K HA 0.371 4.699 4.320 0.014 0.000 0.263 186 K C -0.646 176.038 176.600 0.139 0.000 0.973 186 K CA -0.427 55.874 56.287 0.024 0.000 0.846 186 K CB 1.629 34.122 32.500 -0.012 0.000 1.100 186 K HN 0.354 nan 8.250 nan 0.000 0.438 187 T N 2.527 117.181 114.554 0.166 0.000 2.855 187 T HA 0.367 4.725 4.350 0.014 0.000 0.281 187 T C -0.679 174.000 174.700 -0.036 0.000 1.007 187 T CA -0.652 61.529 62.100 0.135 0.000 1.009 187 T CB 1.317 70.200 68.868 0.025 0.000 0.983 187 T HN 0.456 nan 8.240 nan 0.000 0.455 188 R N 3.010 123.550 120.500 0.066 0.000 2.628 188 R HA 0.682 5.031 4.340 0.014 0.000 0.288 188 R C -1.590 174.834 176.300 0.207 0.000 0.980 188 R CA -0.638 55.498 56.100 0.060 0.000 0.891 188 R CB 1.000 31.297 30.300 -0.004 0.000 1.188 188 R HN 0.589 nan 8.270 nan 0.000 0.450 189 I N 4.482 125.148 120.570 0.160 0.000 2.447 189 I HA 0.326 4.505 4.170 0.014 0.000 0.287 189 I C -0.748 175.455 176.117 0.143 0.000 1.023 189 I CA -1.054 60.328 61.300 0.136 0.000 1.083 189 I CB 2.222 40.192 38.000 -0.049 0.000 1.245 189 I HN 0.264 nan 8.210 nan 0.000 0.434 190 V N 7.038 126.986 119.914 0.057 0.000 2.459 190 V HA 0.477 4.605 4.120 0.014 0.000 0.295 190 V C -0.226 175.681 176.094 -0.312 0.000 1.029 190 V CA -0.678 61.563 62.300 -0.097 0.000 0.874 190 V CB 2.180 34.034 31.823 0.052 0.000 0.985 190 V HN 0.396 nan 8.190 nan 0.000 0.438 191 V N 5.291 124.824 119.914 -0.634 0.000 2.444 191 V HA 0.492 4.620 4.120 0.014 0.000 0.294 191 V C -1.300 174.651 176.094 -0.238 0.000 1.022 191 V CA -0.680 61.331 62.300 -0.481 0.000 0.850 191 V CB 1.567 33.051 31.823 -0.564 0.000 0.992 191 V HN 0.781 nan 8.190 nan 0.000 0.426 192 Y N 4.971 125.128 120.300 -0.239 0.000 2.315 192 Y HA 0.419 4.978 4.550 0.014 0.000 0.324 192 Y C 0.384 176.222 175.900 -0.103 0.000 1.062 192 Y CA -1.198 56.812 58.100 -0.150 0.000 1.159 192 Y CB 1.240 39.624 38.460 -0.127 0.000 1.145 192 Y HN 0.767 nan 8.280 nan 0.000 0.442 193 N N 5.694 124.138 118.700 -0.427 0.000 2.725 193 N HA -0.274 4.475 4.740 0.014 0.000 0.251 193 N C 0.186 175.584 175.510 -0.187 0.000 1.031 193 N CA 1.655 54.486 53.050 -0.366 0.000 0.720 193 N CB -0.872 37.280 38.487 -0.559 0.000 0.930 193 N HN 1.010 nan 8.380 nan 0.000 0.543 194 Q N -3.939 115.805 119.800 -0.092 0.000 2.324 194 Q HA -0.298 4.050 4.340 0.014 0.000 0.200 194 Q C 0.289 176.194 176.000 -0.158 0.000 0.645 194 Q CA 1.793 57.593 55.803 -0.004 0.000 1.377 194 Q CB -0.683 28.071 28.738 0.028 0.000 1.486 194 Q HN 0.638 nan 8.270 nan 0.000 0.796 195 R N 1.003 121.382 120.500 -0.201 0.000 2.390 195 R HA 0.454 4.802 4.340 0.014 0.000 0.291 195 R C -0.808 175.243 176.300 -0.415 0.000 1.070 195 R CA -0.117 55.808 56.100 -0.292 0.000 1.014 195 R CB 0.994 31.205 30.300 -0.148 0.000 1.007 195 R HN -0.048 nan 8.270 nan 0.000 0.466 196 V N 6.438 125.919 119.914 -0.722 0.000 2.604 196 V HA 0.477 4.606 4.120 0.014 0.000 0.305 196 V C -0.259 175.513 176.094 -0.537 0.000 1.043 196 V CA -0.719 61.124 62.300 -0.762 0.000 0.888 196 V CB 1.807 32.764 31.823 -1.443 0.000 0.995 196 V HN 0.677 nan 8.190 nan 0.000 0.429 197 I N 3.459 123.883 120.570 -0.242 0.000 2.498 197 I HA 0.476 4.655 4.170 0.014 0.000 0.290 197 I C -0.465 175.686 176.117 0.056 0.000 1.032 197 I CA -0.497 60.706 61.300 -0.162 0.000 1.073 197 I CB 1.851 39.734 38.000 -0.193 0.000 1.251 197 I HN 0.603 nan 8.210 nan 0.000 0.426 198 H N 5.104 124.117 119.070 -0.094 0.000 2.473 198 H HA 0.488 5.052 4.556 0.014 0.000 0.327 198 H C -1.218 174.064 175.328 -0.078 0.000 1.105 198 H CA -0.525 55.593 56.048 0.116 0.000 1.280 198 H CB 1.581 31.462 29.762 0.198 0.000 1.450 198 H HN 0.418 nan 8.280 nan 0.000 0.492 202 D N -0.507 119.961 120.400 0.114 0.000 3.076 202 D HA -0.128 4.520 4.640 0.014 0.000 0.218 202 D C -0.430 175.976 176.300 0.176 0.000 1.156 202 D CA 0.812 54.868 54.000 0.093 0.000 0.921 202 D CB -1.028 39.789 40.800 0.028 0.000 1.113 202 D HN 0.153 nan 8.370 nan 0.000 0.418 203 V N 0.695 120.756 119.914 0.245 0.000 2.540 203 V HA 0.218 4.347 4.120 0.014 0.000 0.302 203 V C 0.536 176.794 176.094 0.273 0.000 1.035 203 V CA -1.008 61.432 62.300 0.232 0.000 0.873 203 V CB 2.317 34.224 31.823 0.141 0.000 0.992 203 V HN -0.002 nan 8.190 nan 0.000 0.428 204 K N 3.895 124.405 120.400 0.183 0.000 2.412 204 K HA 0.260 4.588 4.320 0.014 0.000 0.281 204 K C 0.811 177.388 176.600 -0.039 0.000 1.027 204 K CA 0.053 56.260 56.287 -0.133 0.000 0.989 204 K CB 0.509 32.886 32.500 -0.205 0.000 0.935 204 K HN 0.784 nan 8.250 nan 0.000 0.475 205 I N 1.850 122.396 120.570 -0.041 0.000 4.312 205 I HA 0.202 4.380 4.170 0.014 0.000 0.324 205 I C -0.690 175.426 176.117 -0.003 0.000 1.298 205 I CA -0.519 60.794 61.300 0.021 0.000 1.231 205 I CB 0.198 38.248 38.000 0.083 0.000 1.152 205 I HN 0.432 nan 8.210 nan 0.000 0.421 206 L N -1.192 120.009 121.223 -0.036 0.000 2.869 206 L HA 0.690 5.039 4.340 0.014 0.000 0.265 206 L C -1.125 175.712 176.870 -0.055 0.000 1.011 206 L CA -0.623 54.197 54.840 -0.034 0.000 0.913 206 L CB 1.439 43.477 42.059 -0.036 0.000 1.490 206 L HN 0.159 nan 8.230 nan 0.000 0.410 207 E N 0.579 120.785 120.200 0.011 0.000 2.352 207 E HA 0.754 5.113 4.350 0.014 0.000 0.280 207 E C -1.980 174.689 176.600 0.115 0.000 0.930 207 E CA -0.582 55.798 56.400 -0.034 0.000 0.765 207 E CB 2.300 31.951 29.700 -0.080 0.000 1.219 207 E HN 0.734 nan 8.360 nan 0.000 0.434 208 F N 0.479 120.347 119.950 -0.135 0.000 2.831 208 F HA 0.508 5.043 4.527 0.014 0.000 0.318 208 F C -1.792 173.895 175.800 -0.188 0.000 1.174 208 F CA -0.906 57.030 58.000 -0.107 0.000 0.918 208 F CB 1.462 40.438 39.000 -0.040 0.000 1.364 208 F HN 0.374 nan 8.300 nan 0.000 0.475 209 Q N 1.326 121.113 119.800 -0.021 0.000 2.304 209 Q HA 0.476 4.824 4.340 0.014 0.000 0.270 209 Q C -1.738 174.228 176.000 -0.057 0.000 1.035 209 Q CA -0.801 54.890 55.803 -0.185 0.000 0.781 209 Q CB 1.712 30.415 28.738 -0.058 0.000 1.261 209 Q HN 0.579 nan 8.270 nan 0.000 0.444 210 F N 1.102 120.929 119.950 -0.206 0.000 2.535 210 F HA 0.269 4.804 4.527 0.014 0.000 0.332 210 F C 1.726 177.438 175.800 -0.146 0.000 1.208 210 F CA 1.513 59.281 58.000 -0.387 0.000 1.330 210 F CB 0.495 39.235 39.000 -0.433 0.000 1.167 210 F HN 0.856 nan 8.300 nan 0.000 0.597 211 G N 0.581 109.463 108.800 0.137 0.000 2.160 211 G HA2 -0.210 3.759 3.960 0.014 0.000 0.251 211 G HA3 -0.210 3.759 3.960 0.014 0.000 0.251 211 G C 0.023 175.025 174.900 0.170 0.000 1.008 211 G CA 0.357 45.545 45.100 0.147 0.000 0.724 211 G HN 1.039 nan 8.290 nan 0.000 0.514 212 T N -3.437 111.265 114.554 0.248 0.000 2.924 212 T HA 0.763 5.122 4.350 0.014 0.000 0.291 212 T C -1.080 173.759 174.700 0.232 0.000 1.045 212 T CA -1.093 61.130 62.100 0.204 0.000 1.015 212 T CB 3.019 72.001 68.868 0.190 0.000 1.103 212 T HN -0.100 nan 8.240 nan 0.000 0.496 213 P HA -0.039 nan 4.420 nan 0.000 0.220 213 P C 1.691 179.076 177.300 0.143 0.000 1.148 213 P CA 0.428 63.609 63.100 0.135 0.000 0.803 213 P CB -0.186 31.570 31.700 0.093 0.000 0.782 214 V N 0.003 120.014 119.914 0.162 0.000 2.295 214 V HA -0.201 3.927 4.120 0.014 0.000 0.246 214 V C 2.431 178.653 176.094 0.213 0.000 1.049 214 V CA 1.788 64.185 62.300 0.161 0.000 1.024 214 V CB -1.433 30.486 31.823 0.160 0.000 0.648 214 V HN 0.246 nan 8.190 nan 0.000 0.447 215 W N 1.366 122.729 121.300 0.106 0.000 2.338 215 W HA -0.274 4.394 4.660 0.013 0.000 0.304 215 W C 2.693 179.272 176.519 0.100 0.000 1.212 215 W CA 2.116 59.532 57.345 0.119 0.000 1.264 215 W CB -0.157 29.430 29.460 0.212 0.000 1.142 215 W HN 0.177 nan 8.180 nan 0.000 0.512 216 R N 0.897 121.439 120.500 0.070 0.000 2.081 216 R HA -0.150 4.199 4.340 0.014 0.000 0.235 216 R C 2.522 178.792 176.300 -0.050 0.000 1.131 216 R CA 2.266 58.343 56.100 -0.039 0.000 0.960 216 R CB -0.836 29.511 30.300 0.079 0.000 0.856 216 R HN 0.091 nan 8.270 nan 0.000 0.436 217 A N 0.776 123.596 122.820 0.000 0.000 1.902 217 A HA -0.132 4.197 4.320 0.014 0.000 0.217 217 A C 2.180 179.770 177.584 0.011 0.000 1.181 217 A CA 1.426 53.468 52.037 0.010 0.000 0.623 217 A CB -0.583 18.460 19.000 0.071 0.000 0.818 217 A HN 0.367 nan 8.150 nan 0.000 0.443 218 L N -0.648 120.541 121.223 -0.057 0.000 2.046 218 L HA -0.151 4.198 4.340 0.014 0.000 0.208 218 L C 2.510 179.272 176.870 -0.179 0.000 1.077 218 L CA 1.024 55.800 54.840 -0.108 0.000 0.747 218 L CB -0.570 41.372 42.059 -0.195 0.000 0.896 218 L HN 0.241 nan 8.230 nan 0.000 0.432 219 V N -0.347 119.359 119.914 -0.347 0.000 2.343 219 V HA -0.277 3.852 4.120 0.014 0.000 0.247 219 V C 2.076 178.191 176.094 0.035 0.000 1.051 219 V CA 1.799 63.967 62.300 -0.220 0.000 1.036 219 V CB -0.543 31.061 31.823 -0.365 0.000 0.654 219 V HN 0.417 nan 8.190 nan 0.000 0.451 220 D N -0.795 119.620 120.400 0.025 0.000 2.182 220 D HA -0.157 4.492 4.640 0.014 0.000 0.201 220 D C 1.927 178.116 176.300 -0.185 0.000 0.986 220 D CA 1.289 55.290 54.000 0.002 0.000 0.847 220 D CB -0.264 40.403 40.800 -0.222 0.000 0.942 220 D HN 0.522 nan 8.370 nan 0.000 0.467 221 H N -0.548 118.531 119.070 0.015 0.000 2.539 221 H HA 0.170 4.735 4.556 0.014 0.000 0.269 221 H C 0.937 176.248 175.328 -0.029 0.000 0.980 221 H CA 0.070 56.106 56.048 -0.020 0.000 1.152 221 H CB 0.259 29.991 29.762 -0.049 0.000 1.407 221 H HN 0.083 nan 8.280 nan 0.000 0.564 222 S N 0.643 116.381 115.700 0.064 0.000 2.707 222 S HA 0.125 4.604 4.470 0.014 0.000 0.276 222 S C 1.467 176.018 174.600 -0.083 0.000 1.179 222 S CA -0.771 57.435 58.200 0.009 0.000 0.992 222 S CB 2.037 65.312 63.200 0.125 0.000 1.030 222 S HN 0.398 nan 8.310 nan 0.000 0.554 223 K N -0.466 119.770 120.400 -0.274 0.000 2.360 223 K HA -0.028 4.300 4.320 0.014 0.000 0.201 223 K C 0.626 176.977 176.600 -0.415 0.000 1.046 223 K CA 1.226 57.287 56.287 -0.377 0.000 0.945 223 K CB -0.667 31.546 32.500 -0.479 0.000 0.750 223 K HN 0.552 nan 8.250 nan 0.000 0.464 224 F N 1.686 121.646 119.950 0.016 0.000 2.811 224 F HA 0.154 4.689 4.527 0.013 0.000 0.301 224 F C 1.046 176.861 175.800 0.026 0.000 1.151 224 F CA -0.289 57.703 58.000 -0.014 0.000 1.412 224 F CB -0.018 38.986 39.000 0.006 0.000 1.113 224 F HN -0.059 nan 8.300 nan 0.000 0.579 225 S N 1.055 116.801 115.700 0.077 0.000 2.562 225 S HA 0.155 4.633 4.470 0.014 0.000 0.275 225 S C 1.407 175.816 174.600 -0.320 0.000 1.281 225 S CA -0.805 57.353 58.200 -0.069 0.000 1.045 225 S CB 0.757 63.952 63.200 -0.007 0.000 0.962 225 S HN 0.479 nan 8.310 nan 0.000 0.503 226 K N 2.754 122.685 120.400 -0.781 0.000 2.442 226 K HA -0.067 4.261 4.320 0.014 0.000 0.198 226 K C 0.453 176.612 176.600 -0.735 0.000 1.044 226 K CA 1.581 57.396 56.287 -0.787 0.000 0.948 226 K CB -0.341 31.549 32.500 -1.017 0.000 0.762 226 K HN 0.584 nan 8.250 nan 0.000 0.472 227 F N 1.383 121.150 119.950 -0.305 0.000 2.749 227 F HA 0.194 4.730 4.527 0.015 0.000 0.300 227 F C 1.117 176.834 175.800 -0.138 0.000 1.103 227 F CA -0.512 57.367 58.000 -0.203 0.000 1.342 227 F CB 0.143 39.011 39.000 -0.220 0.000 1.098 227 F HN -0.091 nan 8.300 nan 0.000 0.586 228 S N 0.545 116.239 115.700 -0.010 0.000 2.549 228 S HA 0.127 4.606 4.470 0.014 0.000 0.283 228 S C 1.186 175.775 174.600 -0.019 0.000 1.320 228 S CA 0.189 58.381 58.200 -0.014 0.000 1.058 228 S CB 0.395 63.561 63.200 -0.058 0.000 0.882 228 S HN 0.384 nan 8.310 nan 0.000 0.498 229 T N 1.086 115.635 114.554 -0.008 0.000 3.174 229 T HA 0.270 4.629 4.350 0.014 0.000 0.269 229 T C 0.519 175.209 174.700 -0.018 0.000 1.017 229 T CA -0.359 61.734 62.100 -0.011 0.000 0.899 229 T CB 0.047 68.914 68.868 -0.001 0.000 1.077 229 T HN 0.425 nan 8.240 nan 0.000 0.552 230 S N 2.320 118.003 115.700 -0.029 0.000 2.564 230 S HA 0.280 4.759 4.470 0.014 0.000 0.278 230 S C -1.393 173.191 174.600 -0.026 0.000 1.333 230 S CA -1.263 56.917 58.200 -0.033 0.000 1.048 230 S CB 0.977 64.145 63.200 -0.054 0.000 0.900 230 S HN 0.082 nan 8.310 nan 0.000 0.505 231 P HA -0.080 nan 4.420 nan 0.000 0.220 231 P C 0.612 177.911 177.300 -0.002 0.000 1.148 231 P CA 0.973 64.069 63.100 -0.006 0.000 0.803 231 P CB -0.110 31.589 31.700 -0.002 0.000 0.782 232 E N 0.834 121.027 120.200 -0.012 0.000 2.403 232 E HA 0.008 4.367 4.350 0.014 0.000 0.188 232 E C 0.184 176.764 176.600 -0.033 0.000 1.056 232 E CA -0.499 55.897 56.400 -0.006 0.000 0.892 232 E CB -0.452 29.248 29.700 -0.000 0.000 1.049 232 E HN 0.271 nan 8.360 nan 0.000 0.465 233 K N 0.764 121.138 120.400 -0.044 0.000 2.485 233 K HA 0.022 4.350 4.320 0.014 0.000 0.277 233 K C -0.200 176.380 176.600 -0.032 0.000 0.990 233 K CA 0.019 56.263 56.287 -0.072 0.000 0.994 233 K CB 0.419 32.883 32.500 -0.060 0.000 0.906 233 K HN 0.286 nan 8.250 nan 0.000 0.488 234 C N 1.409 120.663 119.300 -0.078 0.000 3.335 234 C HA 0.327 4.795 4.460 0.014 0.000 0.217 234 C C -1.361 173.548 174.990 -0.135 0.000 1.330 234 C CA -1.911 57.075 59.018 -0.054 0.000 1.470 234 C CB 0.158 27.892 27.740 -0.010 0.000 1.806 234 C HN 0.724 nan 8.230 nan 0.000 0.468 235 P HA -0.154 nan 4.420 nan 0.000 0.219 235 P C 1.275 178.546 177.300 -0.047 0.000 1.146 235 P CA 1.757 64.806 63.100 -0.084 0.000 0.808 235 P CB 0.276 31.918 31.700 -0.096 0.000 0.779 236 E N -0.305 119.880 120.200 -0.024 0.000 2.478 236 E HA 0.028 4.387 4.350 0.014 0.000 0.198 236 E C 1.879 178.475 176.600 -0.008 0.000 1.046 236 E CA 0.519 56.951 56.400 0.054 0.000 0.870 236 E CB -0.566 29.244 29.700 0.184 0.000 0.818 236 E HN 0.265 nan 8.360 nan 0.000 0.527 237 A N 0.072 122.688 122.820 -0.338 0.000 2.167 237 A HA -0.123 4.205 4.320 0.014 0.000 0.214 237 A C 1.872 179.452 177.584 -0.007 0.000 1.151 237 A CA 0.283 52.120 52.037 -0.333 0.000 0.735 237 A CB -0.426 18.226 19.000 -0.579 0.000 0.802 237 A HN 0.240 nan 8.150 nan 0.000 0.467 238 Y N 1.516 121.769 120.300 -0.079 0.000 2.070 238 Y HA -0.253 4.305 4.550 0.013 0.000 0.280 238 Y C 1.854 177.747 175.900 -0.011 0.000 1.148 238 Y CA 2.194 60.269 58.100 -0.042 0.000 1.125 238 Y CB -0.234 38.175 38.460 -0.085 0.000 0.975 238 Y HN 0.384 nan 8.280 nan 0.000 0.492 239 D N 0.496 120.856 120.400 -0.068 0.000 2.144 239 D HA -0.121 4.528 4.640 0.014 0.000 0.199 239 D C 1.103 177.347 176.300 -0.092 0.000 0.984 239 D CA 0.904 54.822 54.000 -0.138 0.000 0.834 239 D CB -0.416 40.377 40.800 -0.013 0.000 0.955 239 D HN 0.280 nan 8.370 nan 0.000 0.465 243 Q N 0.585 120.411 119.800 0.042 0.000 2.280 243 Q HA 0.229 4.577 4.340 0.014 0.000 0.201 243 Q C 0.452 176.364 176.000 -0.146 0.000 0.890 243 Q CA 0.157 55.940 55.803 -0.034 0.000 0.947 243 Q CB 0.048 28.759 28.738 -0.045 0.000 1.081 243 Q HN 0.386 nan 8.270 nan 0.000 0.502 244 C N 0.950 120.133 119.300 -0.195 0.000 2.597 244 C HA 0.265 4.734 4.460 0.014 0.000 0.412 244 C C 1.862 176.235 174.990 -1.027 0.000 1.348 244 C CA 1.162 59.840 59.018 -0.566 0.000 1.769 244 C CB -0.528 26.812 27.740 -0.668 0.000 2.641 244 C HN 0.872 nan 8.230 nan 0.000 0.612 245 G N 2.636 110.895 108.800 -0.901 0.000 2.184 245 G HA2 -0.272 3.697 3.960 0.014 0.000 0.264 245 G HA3 -0.272 3.697 3.960 0.014 0.000 0.264 245 G C 0.795 175.529 174.900 -0.276 0.000 0.975 245 G CA 0.591 45.279 45.100 -0.686 0.000 0.642 245 G HN 0.810 nan 8.290 nan 0.000 0.536 246 K N 0.151 120.414 120.400 -0.228 0.000 2.444 246 K HA 0.117 4.445 4.320 0.014 0.000 0.193 246 K C 1.073 177.619 176.600 -0.089 0.000 1.024 246 K CA 1.034 57.249 56.287 -0.120 0.000 1.077 246 K CB 0.112 32.555 32.500 -0.095 0.000 0.833 246 K HN 0.694 nan 8.250 nan 0.000 0.517 247 Q N -0.217 119.524 119.800 -0.099 0.000 2.565 247 Q HA 0.413 4.761 4.340 0.014 0.000 0.294 247 Q C -3.231 172.725 176.000 -0.072 0.000 1.005 247 Q CA -2.693 53.063 55.803 -0.077 0.000 0.771 247 Q CB 0.472 29.163 28.738 -0.078 0.000 1.486 247 Q HN -0.264 nan 8.270 nan 0.000 0.422 248 P HA 0.463 nan 4.420 nan 0.000 0.270 248 P C -0.458 176.756 177.300 -0.143 0.000 1.223 248 P CA 0.311 63.362 63.100 -0.081 0.000 0.785 248 P CB 0.459 32.081 31.700 -0.130 0.000 0.923 249 G N -0.305 108.409 108.800 -0.143 0.000 2.682 249 G HA2 0.540 4.508 3.960 0.014 0.000 0.290 249 G HA3 0.540 4.508 3.960 0.014 0.000 0.290 249 G C -1.987 172.785 174.900 -0.213 0.000 1.425 249 G CA -0.436 44.562 45.100 -0.170 0.000 0.807 249 G HN 0.251 nan 8.290 nan 0.000 0.482 250 Y N -0.498 119.815 120.300 0.022 0.000 2.376 250 Y HA 0.606 5.167 4.550 0.018 0.000 0.325 250 Y C 0.851 176.781 175.900 0.050 0.000 1.199 250 Y CA -0.443 57.671 58.100 0.022 0.000 1.206 250 Y CB 1.598 40.065 38.460 0.012 0.000 1.229 250 Y HN 0.229 nan 8.280 nan 0.000 0.480 251 I N 1.889 122.570 120.570 0.185 0.000 2.392 251 I HA 0.680 4.858 4.170 0.014 0.000 0.295 251 I C 0.484 176.672 176.117 0.119 0.000 0.985 251 I CA -0.074 61.230 61.300 0.007 0.000 1.221 251 I CB 1.272 39.007 38.000 -0.442 0.000 1.366 251 I HN 0.771 nan 8.210 nan 0.000 0.467 255 D N 1.936 122.367 120.400 0.052 0.000 2.400 255 D HA 0.042 4.690 4.640 0.014 0.000 0.238 255 D C -0.019 175.908 176.300 -0.622 0.000 1.157 255 D CA 1.216 54.982 54.000 -0.391 0.000 0.889 255 D CB 0.440 41.102 40.800 -0.229 0.000 1.199 255 D HN 0.675 nan 8.370 nan 0.000 0.436 256 H N 0.438 118.763 119.070 -1.241 0.000 2.861 256 H HA -0.142 4.420 4.556 0.010 0.000 0.289 256 H C 0.568 175.423 175.328 -0.788 0.000 1.176 256 H CA 0.959 56.388 56.048 -1.032 0.000 1.146 256 H CB -1.790 27.761 29.762 -0.352 0.000 1.330 256 H HN 0.410 nan 8.280 nan 0.000 0.379 257 G N 0.934 109.373 108.800 -0.603 0.000 3.343 257 G HA2 0.300 4.269 3.960 0.014 0.000 0.264 257 G HA3 0.300 4.269 3.960 0.014 0.000 0.264 257 G C -0.093 174.721 174.900 -0.143 0.000 0.884 257 G CA -0.477 44.493 45.100 -0.215 0.000 1.916 257 G HN 0.182 nan 8.290 nan 0.000 0.618 258 Y N 0.159 120.504 120.300 0.076 0.000 2.610 258 Y HA 0.312 4.868 4.550 0.009 0.000 0.332 258 Y C 1.567 177.479 175.900 0.021 0.000 1.201 258 Y CA 0.858 59.003 58.100 0.075 0.000 1.465 258 Y CB 1.212 39.715 38.460 0.073 0.000 1.283 258 Y HN 0.577 nan 8.280 nan 0.000 0.563 259 G N 1.600 110.490 108.800 0.151 0.000 2.176 259 G HA2 -0.195 3.774 3.960 0.014 0.000 0.252 259 G HA3 -0.195 3.774 3.960 0.014 0.000 0.252 259 G C -0.770 174.126 174.900 -0.007 0.000 1.024 259 G CA 0.091 45.225 45.100 0.057 0.000 0.755 259 G HN 0.564 nan 8.290 nan 0.000 0.507 260 V N -0.194 119.694 119.914 -0.044 0.000 2.487 260 V HA 0.609 4.738 4.120 0.014 0.000 0.298 260 V C 0.418 176.333 176.094 -0.298 0.000 1.028 260 V CA -0.801 61.392 62.300 -0.177 0.000 0.860 260 V CB 1.880 33.587 31.823 -0.192 0.000 0.991 260 V HN 0.404 nan 8.190 nan 0.000 0.427 261 C N 4.976 124.045 119.300 -0.384 0.000 2.456 261 C HA 0.788 5.256 4.460 0.014 0.000 0.325 261 C C -0.520 174.320 174.990 -0.250 0.000 1.217 261 C CA -0.745 58.148 59.018 -0.209 0.000 1.687 261 C CB 0.802 28.512 27.740 -0.049 0.000 2.270 261 C HN 0.714 nan 8.230 nan 0.000 0.499 262 F N 2.783 122.928 119.950 0.325 0.000 2.520 262 F HA 0.779 5.313 4.527 0.012 0.000 0.322 262 F C 0.458 176.416 175.800 0.263 0.000 1.103 262 F CA -0.594 57.598 58.000 0.321 0.000 0.926 262 F CB 1.280 40.342 39.000 0.102 0.000 1.154 262 F HN 0.635 nan 8.300 nan 0.000 0.453 263 R N 0.502 121.268 120.500 0.444 0.000 2.781 263 R HA 0.529 4.877 4.340 0.014 0.000 0.268 263 R C -1.153 175.258 176.300 0.186 0.000 1.047 263 R CA -1.034 55.251 56.100 0.308 0.000 0.925 263 R CB 0.819 31.141 30.300 0.036 0.000 1.246 263 R HN 0.495 nan 8.270 nan 0.000 0.456 264 N N 0.202 118.984 118.700 0.138 0.000 2.696 264 N HA -0.150 4.598 4.740 0.014 0.000 0.256 264 N C -0.997 174.516 175.510 0.005 0.000 1.031 264 N CA 1.120 54.169 53.050 -0.003 0.000 0.730 264 N CB -1.161 37.244 38.487 -0.137 0.000 0.894 264 N HN 0.504 nan 8.380 nan 0.000 0.544 265 I N 0.811 121.467 120.570 0.144 0.000 2.312 265 I HA 0.351 4.530 4.170 0.014 0.000 0.290 265 I C 0.846 177.025 176.117 0.103 0.000 1.008 265 I CA -0.559 60.828 61.300 0.144 0.000 1.226 265 I CB 0.929 39.144 38.000 0.360 0.000 1.371 265 I HN 0.162 nan 8.210 nan 0.000 0.468 266 R N 6.355 126.855 120.500 -0.000 0.000 2.764 266 R HA 0.845 5.194 4.340 0.014 0.000 0.270 266 R C -1.688 174.751 176.300 0.233 0.000 1.014 266 R CA -0.964 55.184 56.100 0.080 0.000 0.904 266 R CB 2.623 32.910 30.300 -0.022 0.000 1.236 266 R HN 0.583 nan 8.270 nan 0.000 0.466 267 I N 0.241 121.004 120.570 0.322 0.000 2.827 267 I HA 0.423 4.602 4.170 0.014 0.000 0.298 267 I C -1.716 174.463 176.117 0.103 0.000 1.235 267 I CA -0.944 60.486 61.300 0.215 0.000 1.021 267 I CB 2.634 40.488 38.000 -0.243 0.000 1.259 267 I HN 0.781 nan 8.210 nan 0.000 0.427 268 K N 6.055 126.360 120.400 -0.159 0.000 2.535 268 K HA 0.395 4.723 4.320 0.014 0.000 0.253 268 K C -1.005 175.495 176.600 -0.167 0.000 0.953 268 K CA -0.515 55.531 56.287 -0.401 0.000 0.863 268 K CB 1.234 33.078 32.500 -1.094 0.000 1.111 268 K HN 0.525 nan 8.250 nan 0.000 0.431 269 E N 4.032 124.202 120.200 -0.049 0.000 2.373 269 E HA 0.142 4.500 4.350 0.014 0.000 0.267 269 E C -0.224 176.385 176.600 0.015 0.000 1.032 269 E CA -0.079 56.365 56.400 0.073 0.000 0.889 269 E CB 1.067 30.854 29.700 0.146 0.000 0.984 269 E HN 0.436 nan 8.360 nan 0.000 0.425 270 L N 0.000 121.266 121.223 0.071 0.000 2.949 270 L HA 0.000 4.348 4.340 0.014 0.000 0.249 270 L CA 0.000 54.868 54.840 0.047 0.000 0.813 270 L CB 0.000 42.084 42.059 0.042 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502