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 1hyb_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRGLLVGRMQ PFHRGALQVI KSILEEVDEL IICIGSAQLS HSIRDPFTAG DATA SEQUENCE ERVMMLTKAL SENGIPASRY YIIPVQDIEC NALWVGHIKM LTPPFDRVYS DATA SEQUENCE GNPLVQRLFS EDGYEVTAPP XXXXXXYSGT EVRRRMLDDG DWRSLLPESV DATA SEQUENCE VEVIDEINGV ERIKHLA 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.368 176.300 0.114 0.000 1.140 4 M CA 0.000 55.351 55.300 0.084 0.000 0.988 4 M CB 0.000 32.645 32.600 0.076 0.000 1.302 5 R N 1.799 122.381 120.500 0.136 0.000 2.437 5 R HA 0.909 5.248 4.340 -0.001 0.000 0.310 5 R C -0.021 176.405 176.300 0.209 0.000 0.955 5 R CA -0.311 55.892 56.100 0.171 0.000 0.851 5 R CB 1.722 32.123 30.300 0.167 0.000 1.161 5 R HN 0.856 nan 8.270 nan 0.000 0.446 6 G N 2.391 111.314 108.800 0.206 0.000 2.521 6 G HA2 0.570 4.529 3.960 -0.001 0.000 0.323 6 G HA3 0.570 4.529 3.960 -0.001 0.000 0.323 6 G C -1.658 173.288 174.900 0.076 0.000 1.211 6 G CA -0.536 44.705 45.100 0.235 0.000 0.979 6 G HN 0.494 nan 8.290 nan 0.000 0.490 7 L N -0.297 120.892 121.223 -0.056 0.000 2.464 7 L HA 0.803 5.142 4.340 -0.001 0.000 0.266 7 L C -1.604 175.153 176.870 -0.188 0.000 0.965 7 L CA -0.851 53.789 54.840 -0.334 0.000 0.833 7 L CB 2.128 43.541 42.059 -1.077 0.000 1.296 7 L HN 0.554 nan 8.230 nan 0.000 0.405 8 L N 5.631 126.775 121.223 -0.133 0.000 2.386 8 L HA 0.898 5.237 4.340 -0.001 0.000 0.271 8 L C -1.581 175.260 176.870 -0.050 0.000 0.993 8 L CA -0.400 54.411 54.840 -0.049 0.000 0.819 8 L CB 2.302 44.343 42.059 -0.030 0.000 1.294 8 L HN 0.425 nan 8.230 nan 0.000 0.414 9 V N 3.657 123.585 119.914 0.022 0.000 2.656 9 V HA 1.010 5.130 4.120 -0.001 0.000 0.307 9 V C 0.216 176.371 176.094 0.101 0.000 1.051 9 V CA 0.004 62.361 62.300 0.095 0.000 0.893 9 V CB 1.335 33.317 31.823 0.265 0.000 0.999 9 V HN 1.051 nan 8.190 nan 0.000 0.426 10 G N 2.773 111.623 108.800 0.084 0.000 2.673 10 G HA2 0.482 4.441 3.960 -0.001 0.000 0.292 10 G HA3 0.482 4.441 3.960 -0.001 0.000 0.292 10 G C -0.310 174.627 174.900 0.062 0.000 1.450 10 G CA -0.713 44.427 45.100 0.067 0.000 0.837 10 G HN 0.502 nan 8.290 nan 0.000 0.505 11 R N 0.272 120.809 120.500 0.061 0.000 2.153 11 R HA 0.065 4.404 4.340 -0.001 0.000 0.218 11 R C 0.737 177.076 176.300 0.065 0.000 1.072 11 R CA 0.626 56.763 56.100 0.063 0.000 0.990 11 R CB -0.223 30.111 30.300 0.058 0.000 0.889 11 R HN 0.497 nan 8.270 nan 0.000 0.452 12 M N 1.145 120.784 119.600 0.065 0.000 2.399 12 M HA -0.196 4.283 4.480 -0.001 0.000 0.191 12 M C -1.049 175.328 176.300 0.129 0.000 0.732 12 M CA 0.932 56.282 55.300 0.083 0.000 0.512 12 M CB -1.775 30.845 32.600 0.032 0.000 1.191 12 M HN 0.173 nan 8.290 nan 0.000 0.894 13 Q N 0.603 120.497 119.800 0.155 0.000 2.788 13 Q HA 0.461 4.800 4.340 -0.001 0.000 0.278 13 Q C -2.033 174.126 176.000 0.266 0.000 1.126 13 Q CA -0.931 55.014 55.803 0.237 0.000 1.017 13 Q CB 1.633 30.462 28.738 0.151 0.000 1.219 13 Q HN 0.377 nan 8.270 nan 0.000 0.503 14 P HA 0.260 nan 4.420 nan 0.000 0.289 14 P C -0.459 176.932 177.300 0.153 0.000 1.300 14 P CA -0.839 62.361 63.100 0.166 0.000 0.828 14 P CB 0.960 32.671 31.700 0.018 0.000 1.235 15 F N 2.757 122.659 119.950 -0.081 0.000 2.519 15 F HA 0.093 4.619 4.527 -0.001 0.000 0.375 15 F C 1.038 176.778 175.800 -0.099 0.000 1.084 15 F CA -0.020 57.890 58.000 -0.150 0.000 1.147 15 F CB -0.597 38.313 39.000 -0.149 0.000 1.088 15 F HN 0.256 nan 8.300 nan 0.000 0.555 16 H N 4.727 123.563 119.070 -0.390 0.000 2.585 16 H HA 0.475 5.030 4.556 -0.001 0.000 0.338 16 H C 0.750 175.626 175.328 -0.754 0.000 1.295 16 H CA -0.921 54.855 56.048 -0.453 0.000 1.356 16 H CB 0.675 30.303 29.762 -0.223 0.000 1.736 16 H HN 0.590 nan 8.280 nan 0.000 0.629 17 R N -0.083 120.149 120.500 -0.448 0.000 2.091 17 R HA -0.107 4.232 4.340 -0.001 0.000 0.238 17 R C 2.431 178.332 176.300 -0.664 0.000 1.136 17 R CA 1.582 57.300 56.100 -0.638 0.000 0.959 17 R CB -0.670 29.210 30.300 -0.701 0.000 0.856 17 R HN 0.861 nan 8.270 nan 0.000 0.437 18 G N 0.631 108.978 108.800 -0.755 0.000 2.440 18 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 18 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 18 G C 1.535 176.364 174.900 -0.118 0.000 1.154 18 G CA 0.843 45.758 45.100 -0.308 0.000 0.767 18 G HN 0.428 nan 8.290 nan 0.000 0.552 19 A N 0.247 122.941 122.820 -0.211 0.000 1.933 19 A HA 0.082 4.402 4.320 -0.001 0.000 0.218 19 A C 2.334 179.812 177.584 -0.177 0.000 1.175 19 A CA 1.675 53.560 52.037 -0.255 0.000 0.628 19 A CB -0.380 18.371 19.000 -0.415 0.000 0.814 19 A HN 0.441 nan 8.150 nan 0.000 0.444 20 L N -0.070 120.898 121.223 -0.425 0.000 2.027 20 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 20 L C 2.407 179.210 176.870 -0.112 0.000 1.074 20 L CA 2.235 56.949 54.840 -0.210 0.000 0.745 20 L CB -0.969 40.878 42.059 -0.353 0.000 0.898 20 L HN 0.506 nan 8.230 nan 0.000 0.433 21 Q N -1.150 118.562 119.800 -0.147 0.000 2.061 21 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 21 Q C 2.343 178.308 176.000 -0.059 0.000 0.984 21 Q CA 2.165 57.918 55.803 -0.083 0.000 0.846 21 Q CB -0.641 28.056 28.738 -0.067 0.000 0.902 21 Q HN 0.520 nan 8.270 nan 0.000 0.421 22 V N 0.945 120.825 119.914 -0.056 0.000 2.332 22 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 22 V C 1.986 178.024 176.094 -0.092 0.000 1.055 22 V CA 1.554 63.821 62.300 -0.055 0.000 1.038 22 V CB -0.345 31.459 31.823 -0.031 0.000 0.651 22 V HN 0.353 nan 8.190 nan 0.000 0.450 23 I N -0.338 120.190 120.570 -0.070 0.000 2.208 23 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 23 I C 2.655 178.718 176.117 -0.089 0.000 1.097 23 I CA 2.054 63.303 61.300 -0.086 0.000 1.363 23 I CB -0.399 37.577 38.000 -0.040 0.000 1.051 23 I HN 0.318 nan 8.210 nan 0.000 0.413 24 K N 0.533 120.896 120.400 -0.061 0.000 2.026 24 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 24 K C 2.309 178.876 176.600 -0.055 0.000 1.048 24 K CA 1.905 58.164 56.287 -0.047 0.000 0.929 24 K CB -0.254 32.226 32.500 -0.033 0.000 0.713 24 K HN 0.402 nan 8.250 nan 0.000 0.439 25 S N 1.330 116.992 115.700 -0.064 0.000 2.382 25 S HA -0.144 4.326 4.470 -0.001 0.000 0.228 25 S C 2.064 176.602 174.600 -0.102 0.000 1.027 25 S CA 1.001 59.165 58.200 -0.060 0.000 0.991 25 S CB -0.606 62.566 63.200 -0.047 0.000 0.823 25 S HN 0.194 nan 8.310 nan 0.000 0.469 26 I N 1.475 121.928 120.570 -0.195 0.000 2.226 26 I HA -0.096 4.073 4.170 -0.001 0.000 0.245 26 I C 2.119 178.130 176.117 -0.177 0.000 1.100 26 I CA 1.152 62.242 61.300 -0.349 0.000 1.374 26 I CB -0.368 37.281 38.000 -0.586 0.000 1.057 26 I HN 0.275 nan 8.210 nan 0.000 0.413 27 L N 0.472 121.632 121.223 -0.105 0.000 2.633 27 L HA -0.127 4.212 4.340 -0.001 0.000 0.235 27 L C 1.993 178.855 176.870 -0.013 0.000 1.163 27 L CA 0.781 55.599 54.840 -0.037 0.000 0.859 27 L CB -0.465 41.586 42.059 -0.013 0.000 0.973 27 L HN 0.342 nan 8.230 nan 0.000 0.451 28 E N 0.202 120.390 120.200 -0.019 0.000 2.250 28 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 28 E C 1.354 177.966 176.600 0.020 0.000 0.986 28 E CA 0.781 57.182 56.400 0.002 0.000 0.849 28 E CB 0.279 29.979 29.700 -0.000 0.000 0.797 28 E HN 0.643 nan 8.360 nan 0.000 0.482 29 E N 0.627 120.844 120.200 0.028 0.000 2.498 29 E HA 0.079 4.428 4.350 -0.001 0.000 0.203 29 E C 0.507 177.160 176.600 0.089 0.000 1.013 29 E CA -0.033 56.407 56.400 0.066 0.000 0.927 29 E CB 0.842 30.603 29.700 0.102 0.000 1.012 29 E HN 0.024 nan 8.360 nan 0.000 0.482 30 V N -2.197 117.762 119.914 0.075 0.000 3.007 30 V HA 0.301 4.420 4.120 -0.001 0.000 0.311 30 V C 0.031 176.167 176.094 0.070 0.000 1.120 30 V CA -0.880 61.477 62.300 0.095 0.000 0.980 30 V CB 2.282 34.189 31.823 0.140 0.000 1.033 30 V HN -0.160 nan 8.190 nan 0.000 0.429 31 D N 1.226 121.672 120.400 0.076 0.000 2.103 31 D HA 0.044 4.683 4.640 -0.001 0.000 0.199 31 D C 0.446 176.789 176.300 0.070 0.000 0.978 31 D CA 1.602 55.640 54.000 0.063 0.000 0.829 31 D CB 0.540 41.377 40.800 0.062 0.000 0.981 31 D HN 0.842 nan 8.370 nan 0.000 0.464 32 E N -0.332 119.932 120.200 0.107 0.000 2.369 32 E HA 0.536 4.885 4.350 -0.001 0.000 0.270 32 E C -1.224 175.478 176.600 0.171 0.000 0.909 32 E CA -0.879 55.604 56.400 0.139 0.000 0.775 32 E CB 2.804 32.633 29.700 0.215 0.000 1.270 32 E HN -0.141 nan 8.360 nan 0.000 0.445 33 L N 1.969 123.308 121.223 0.194 0.000 2.409 33 L HA 0.498 4.837 4.340 -0.001 0.000 0.272 33 L C -1.584 175.429 176.870 0.240 0.000 0.980 33 L CA -0.376 54.561 54.840 0.162 0.000 0.826 33 L CB 1.438 43.538 42.059 0.067 0.000 1.268 33 L HN 0.541 nan 8.230 nan 0.000 0.407 34 I N 6.191 126.852 120.570 0.151 0.000 2.325 34 I HA 0.336 4.505 4.170 -0.001 0.000 0.291 34 I C -0.382 175.742 176.117 0.012 0.000 1.019 34 I CA -0.091 61.280 61.300 0.119 0.000 1.302 34 I CB 0.939 38.898 38.000 -0.067 0.000 1.401 34 I HN 0.484 nan 8.210 nan 0.000 0.485 35 I N 6.324 126.918 120.570 0.041 0.000 2.330 35 I HA 0.248 4.417 4.170 -0.001 0.000 0.286 35 I C -0.460 175.635 176.117 -0.036 0.000 1.025 35 I CA -0.312 60.965 61.300 -0.038 0.000 1.197 35 I CB 0.897 38.835 38.000 -0.103 0.000 1.358 35 I HN 0.541 nan 8.210 nan 0.000 0.467 36 C N 7.079 126.351 119.300 -0.046 0.000 2.347 36 C HA 0.418 4.878 4.460 -0.001 0.000 0.353 36 C C 0.712 175.711 174.990 0.016 0.000 1.273 36 C CA -0.575 58.432 59.018 -0.018 0.000 1.861 36 C CB -0.239 27.488 27.740 -0.023 0.000 2.420 36 C HN 0.553 nan 8.230 nan 0.000 0.542 37 I N 4.092 124.674 120.570 0.020 0.000 2.281 37 I HA 0.270 4.439 4.170 -0.001 0.000 0.293 37 I C 1.256 177.424 176.117 0.084 0.000 1.085 37 I CA 0.436 61.754 61.300 0.031 0.000 1.257 37 I CB 0.201 38.205 38.000 0.008 0.000 1.430 37 I HN 0.872 nan 8.210 nan 0.000 0.489 38 G N 3.120 111.989 108.800 0.116 0.000 2.667 38 G HA2 0.179 4.138 3.960 -0.001 0.000 0.250 38 G HA3 0.179 4.138 3.960 -0.001 0.000 0.250 38 G C 0.497 175.466 174.900 0.115 0.000 1.212 38 G CA -0.380 44.818 45.100 0.165 0.000 0.874 38 G HN 0.664 nan 8.290 nan 0.000 0.561 39 S N -1.492 114.277 115.700 0.116 0.000 3.559 39 S HA -0.239 4.230 4.470 -0.001 0.000 0.369 39 S C 1.685 176.331 174.600 0.077 0.000 0.987 39 S CA 0.712 58.957 58.200 0.076 0.000 1.187 39 S CB -1.452 61.771 63.200 0.039 0.000 0.914 39 S HN 1.549 nan 8.310 nan 0.000 0.480 40 A N 0.725 123.604 122.820 0.097 0.000 2.178 40 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 40 A C 2.197 179.825 177.584 0.073 0.000 1.157 40 A CA 1.484 53.570 52.037 0.082 0.000 0.689 40 A CB -0.214 18.838 19.000 0.087 0.000 0.787 40 A HN 0.794 nan 8.150 nan 0.000 0.465 41 Q N -0.109 119.732 119.800 0.070 0.000 2.408 41 Q HA 0.170 4.509 4.340 -0.001 0.000 0.205 41 Q C 0.237 176.267 176.000 0.050 0.000 0.919 41 Q CA 0.301 56.138 55.803 0.058 0.000 0.932 41 Q CB -0.465 28.304 28.738 0.051 0.000 1.058 41 Q HN 0.551 nan 8.270 nan 0.000 0.517 42 L N 2.443 123.693 121.223 0.045 0.000 2.312 42 L HA 0.484 4.823 4.340 -0.001 0.000 0.281 42 L C 0.182 177.076 176.870 0.040 0.000 1.070 42 L CA -0.402 54.459 54.840 0.035 0.000 0.805 42 L CB 1.401 43.471 42.059 0.018 0.000 1.174 42 L HN 0.202 nan 8.230 nan 0.000 0.434 43 S N -0.387 115.345 115.700 0.053 0.000 2.643 43 S HA 0.418 4.887 4.470 -0.001 0.000 0.270 43 S C -0.534 174.112 174.600 0.078 0.000 1.166 43 S CA -0.873 57.350 58.200 0.037 0.000 0.815 43 S CB 1.111 64.397 63.200 0.143 0.000 1.139 43 S HN 0.818 nan 8.310 nan 0.000 0.472 44 H N -0.580 118.418 119.070 -0.120 0.000 2.713 44 H HA -0.061 4.494 4.556 -0.001 0.000 0.311 44 H C 0.234 175.489 175.328 -0.122 0.000 1.175 44 H CA 1.252 57.219 56.048 -0.134 0.000 1.143 44 H CB -2.112 27.589 29.762 -0.101 0.000 1.434 44 H HN 1.099 nan 8.280 nan 0.000 0.418 45 S N -1.695 113.957 115.700 -0.079 0.000 2.661 45 S HA 0.567 5.036 4.470 -0.001 0.000 0.285 45 S C 0.979 175.513 174.600 -0.110 0.000 1.138 45 S CA -0.888 57.273 58.200 -0.064 0.000 0.855 45 S CB 1.629 64.805 63.200 -0.041 0.000 1.136 45 S HN -0.009 nan 8.310 nan 0.000 0.484 46 I N 0.935 121.456 120.570 -0.081 0.000 2.286 46 I HA -0.039 4.130 4.170 -0.001 0.000 0.248 46 I C 2.570 178.637 176.117 -0.083 0.000 1.115 46 I CA 1.570 62.819 61.300 -0.085 0.000 1.392 46 I CB -1.040 36.929 38.000 -0.051 0.000 1.065 46 I HN 0.843 nan 8.210 nan 0.000 0.418 47 R N 0.461 120.924 120.500 -0.062 0.000 2.210 47 R HA 0.002 4.342 4.340 -0.001 0.000 0.203 47 R C -0.258 176.013 176.300 -0.047 0.000 1.010 47 R CA 0.753 56.828 56.100 -0.042 0.000 1.008 47 R CB 0.392 30.677 30.300 -0.025 0.000 0.923 47 R HN 0.256 nan 8.270 nan 0.000 0.469 48 D N 0.424 120.777 120.400 -0.080 0.000 2.468 48 D HA 0.148 4.787 4.640 -0.001 0.000 0.272 48 D C -2.299 173.884 176.300 -0.197 0.000 1.221 48 D CA -1.389 52.561 54.000 -0.083 0.000 0.860 48 D CB 1.994 42.774 40.800 -0.034 0.000 1.190 48 D HN 0.054 nan 8.370 nan 0.000 0.509 49 P HA -0.053 nan 4.420 nan 0.000 0.217 49 P C 0.092 176.887 177.300 -0.841 0.000 1.151 49 P CA 0.912 63.562 63.100 -0.750 0.000 0.828 49 P CB 0.182 31.125 31.700 -1.261 0.000 0.788 50 F N -0.408 119.455 119.950 -0.145 0.000 2.422 50 F HA 0.308 4.834 4.527 -0.001 0.000 0.333 50 F C 1.499 177.246 175.800 -0.089 0.000 1.095 50 F CA -1.047 56.869 58.000 -0.141 0.000 1.038 50 F CB 0.258 39.207 39.000 -0.084 0.000 1.156 50 F HN -0.293 nan 8.300 nan 0.000 0.483 51 T N -0.789 113.829 114.554 0.107 0.000 2.813 51 T HA 0.357 4.706 4.350 -0.001 0.000 0.297 51 T C 1.174 175.930 174.700 0.093 0.000 1.036 51 T CA -0.283 61.873 62.100 0.092 0.000 1.044 51 T CB 1.292 70.221 68.868 0.100 0.000 0.993 51 T HN 0.735 nan 8.240 nan 0.000 0.535 52 A N 1.502 124.365 122.820 0.072 0.000 1.908 52 A HA 0.123 4.443 4.320 -0.001 0.000 0.218 52 A C 2.534 180.140 177.584 0.037 0.000 1.181 52 A CA 1.850 53.919 52.037 0.054 0.000 0.627 52 A CB -1.732 17.299 19.000 0.051 0.000 0.818 52 A HN 1.123 nan 8.150 nan 0.000 0.445 53 G N -0.466 108.359 108.800 0.041 0.000 2.442 53 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 53 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 53 G C 1.408 176.316 174.900 0.014 0.000 1.141 53 G CA 1.058 46.174 45.100 0.027 0.000 0.763 53 G HN 0.677 nan 8.290 nan 0.000 0.554 54 E N 0.064 120.281 120.200 0.028 0.000 2.106 54 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 54 E C 2.740 179.307 176.600 -0.054 0.000 0.984 54 E CA 0.550 56.949 56.400 -0.002 0.000 0.806 54 E CB -0.087 29.640 29.700 0.044 0.000 0.750 54 E HN 0.348 nan 8.360 nan 0.000 0.458 55 R N 0.340 120.823 120.500 -0.028 0.000 2.115 55 R HA -0.061 4.278 4.340 -0.001 0.000 0.226 55 R C 2.397 178.639 176.300 -0.096 0.000 1.100 55 R CA 0.714 56.776 56.100 -0.064 0.000 0.980 55 R CB -0.199 30.093 30.300 -0.014 0.000 0.875 55 R HN 0.034 nan 8.270 nan 0.000 0.445 56 V N 1.109 120.987 119.914 -0.061 0.000 2.332 56 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 56 V C 2.387 178.435 176.094 -0.076 0.000 1.055 56 V CA 1.590 63.850 62.300 -0.066 0.000 1.038 56 V CB -0.318 31.491 31.823 -0.024 0.000 0.651 56 V HN 0.311 nan 8.190 nan 0.000 0.450 57 M N -1.352 118.213 119.600 -0.058 0.000 2.132 57 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 57 M C 2.234 178.493 176.300 -0.069 0.000 1.065 57 M CA 1.910 57.180 55.300 -0.050 0.000 1.122 57 M CB -0.838 31.740 32.600 -0.036 0.000 1.365 57 M HN 0.331 nan 8.290 nan 0.000 0.411 58 M N -0.383 119.160 119.600 -0.094 0.000 2.080 58 M HA -0.224 4.255 4.480 -0.001 0.000 0.260 58 M C 2.059 178.293 176.300 -0.111 0.000 1.068 58 M CA 1.250 56.506 55.300 -0.074 0.000 1.109 58 M CB -0.406 32.146 32.600 -0.081 0.000 1.342 58 M HN 0.174 nan 8.290 nan 0.000 0.405 59 L N -0.442 120.605 121.223 -0.293 0.000 2.005 59 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 59 L C 2.501 179.182 176.870 -0.315 0.000 1.072 59 L CA 1.904 56.406 54.840 -0.564 0.000 0.744 59 L CB -1.737 39.951 42.059 -0.619 0.000 0.895 59 L HN 0.323 nan 8.230 nan 0.000 0.433 60 T N 0.021 114.477 114.554 -0.164 0.000 2.635 60 T HA -0.238 4.112 4.350 -0.001 0.000 0.267 60 T C 1.987 176.678 174.700 -0.015 0.000 1.040 60 T CA 1.597 63.673 62.100 -0.039 0.000 1.156 60 T CB -0.061 68.807 68.868 0.001 0.000 0.863 60 T HN 0.258 nan 8.240 nan 0.000 0.430 61 K N 0.847 121.235 120.400 -0.019 0.000 2.026 61 K HA 0.010 4.330 4.320 -0.001 0.000 0.208 61 K C 2.655 179.266 176.600 0.019 0.000 1.048 61 K CA 1.213 57.502 56.287 0.004 0.000 0.929 61 K CB -0.309 32.193 32.500 0.003 0.000 0.713 61 K HN 0.282 nan 8.250 nan 0.000 0.439 62 A N 1.326 124.166 122.820 0.034 0.000 1.902 62 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 62 A C 2.138 179.760 177.584 0.063 0.000 1.181 62 A CA 1.306 53.399 52.037 0.093 0.000 0.623 62 A CB -0.647 18.525 19.000 0.287 0.000 0.818 62 A HN 0.149 nan 8.150 nan 0.000 0.443 63 L N -0.950 120.268 121.223 -0.008 0.000 2.027 63 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 63 L C 2.911 179.801 176.870 0.033 0.000 1.074 63 L CA 1.480 56.293 54.840 -0.044 0.000 0.745 63 L CB -0.561 41.330 42.059 -0.279 0.000 0.898 63 L HN 0.478 nan 8.230 nan 0.000 0.433 64 S N -0.153 115.580 115.700 0.054 0.000 2.359 64 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 64 S C 1.898 176.519 174.600 0.035 0.000 1.035 64 S CA 1.604 59.839 58.200 0.059 0.000 1.018 64 S CB -0.110 63.119 63.200 0.049 0.000 0.876 64 S HN 0.342 nan 8.310 nan 0.000 0.448 65 E N 1.636 121.852 120.200 0.027 0.000 2.204 65 E HA 0.054 4.404 4.350 -0.001 0.000 0.195 65 E C 1.454 178.064 176.600 0.016 0.000 0.990 65 E CA 0.655 57.066 56.400 0.019 0.000 0.821 65 E CB -0.288 29.423 29.700 0.017 0.000 0.750 65 E HN 0.519 nan 8.360 nan 0.000 0.477 66 N N -0.542 118.170 118.700 0.019 0.000 2.370 66 N HA 0.025 4.765 4.740 -0.001 0.000 0.198 66 N C 0.554 176.073 175.510 0.015 0.000 1.156 66 N CA 0.671 53.728 53.050 0.012 0.000 0.839 66 N CB 0.803 39.296 38.487 0.009 0.000 0.989 66 N HN 0.252 nan 8.380 nan 0.000 0.468 67 G N 1.297 110.110 108.800 0.021 0.000 2.184 67 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.264 67 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.264 67 G C 0.198 175.117 174.900 0.033 0.000 0.975 67 G CA -0.141 44.972 45.100 0.021 0.000 0.642 67 G HN 0.346 nan 8.290 nan 0.000 0.536 68 I N 2.505 123.106 120.570 0.052 0.000 2.452 68 I HA 0.248 4.417 4.170 -0.001 0.000 0.287 68 I C -1.653 174.535 176.117 0.118 0.000 1.079 68 I CA -1.895 59.455 61.300 0.083 0.000 1.387 68 I CB 0.808 38.865 38.000 0.097 0.000 1.404 68 I HN -0.104 nan 8.210 nan 0.000 0.522 69 P HA 0.007 nan 4.420 nan 0.000 0.265 69 P C 0.401 177.649 177.300 -0.087 0.000 1.193 69 P CA -0.058 63.038 63.100 -0.007 0.000 0.765 69 P CB 0.940 32.619 31.700 -0.034 0.000 0.823 70 A N 2.955 125.656 122.820 -0.198 0.000 2.019 70 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 70 A C 2.016 179.180 177.584 -0.701 0.000 1.164 70 A CA 2.012 53.723 52.037 -0.544 0.000 0.644 70 A CB -1.453 17.349 19.000 -0.329 0.000 0.805 70 A HN 0.600 nan 8.150 nan 0.000 0.449 71 S N -0.543 114.918 115.700 -0.398 0.000 2.555 71 S HA -0.048 4.421 4.470 -0.001 0.000 0.230 71 S C 1.560 175.947 174.600 -0.354 0.000 0.978 71 S CA 0.639 58.624 58.200 -0.358 0.000 0.934 71 S CB -0.342 62.737 63.200 -0.201 0.000 0.766 71 S HN 0.632 nan 8.310 nan 0.000 0.533 72 R N 0.280 120.593 120.500 -0.312 0.000 2.310 72 R HA 0.220 4.559 4.340 -0.001 0.000 0.202 72 R C -0.296 175.963 176.300 -0.069 0.000 0.933 72 R CA 0.277 56.303 56.100 -0.123 0.000 1.054 72 R CB -0.050 30.267 30.300 0.028 0.000 0.985 72 R HN 0.777 nan 8.270 nan 0.000 0.489 73 Y N -3.233 116.918 120.300 -0.250 0.000 2.670 73 Y HA 0.517 5.067 4.550 -0.000 0.000 0.334 73 Y C -1.516 174.148 175.900 -0.392 0.000 1.185 73 Y CA -2.221 55.754 58.100 -0.208 0.000 1.053 73 Y CB 0.686 39.087 38.460 -0.098 0.000 1.298 73 Y HN -0.215 nan 8.280 nan 0.000 0.459 74 Y N 1.924 122.332 120.300 0.180 0.000 2.391 74 Y HA 0.641 5.190 4.550 -0.002 0.000 0.341 74 Y C -0.852 175.128 175.900 0.134 0.000 0.965 74 Y CA -1.353 56.801 58.100 0.090 0.000 1.067 74 Y CB 1.916 40.391 38.460 0.025 0.000 1.199 74 Y HN 0.418 nan 8.280 nan 0.000 0.450 75 I N 5.540 126.254 120.570 0.240 0.000 2.328 75 I HA 0.380 4.550 4.170 -0.001 0.000 0.287 75 I C -0.507 175.659 176.117 0.081 0.000 1.012 75 I CA -0.950 60.422 61.300 0.120 0.000 1.195 75 I CB 0.675 38.720 38.000 0.075 0.000 1.350 75 I HN 0.572 nan 8.210 nan 0.000 0.464 76 I N 8.166 128.764 120.570 0.046 0.000 2.439 76 I HA 0.303 4.473 4.170 -0.001 0.000 0.283 76 I C -2.472 173.652 176.117 0.012 0.000 1.023 76 I CA -1.801 59.514 61.300 0.024 0.000 1.100 76 I CB 2.398 40.400 38.000 0.004 0.000 1.238 76 I HN 0.216 nan 8.210 nan 0.000 0.445 77 P HA 0.167 nan 4.420 nan 0.000 0.276 77 P C -0.797 176.529 177.300 0.044 0.000 1.235 77 P CA -0.175 62.946 63.100 0.034 0.000 0.772 77 P CB 0.986 32.708 31.700 0.037 0.000 0.871 78 V N 4.531 124.494 119.914 0.082 0.000 2.443 78 V HA 0.200 4.319 4.120 -0.001 0.000 0.293 78 V C 0.281 176.511 176.094 0.227 0.000 1.021 78 V CA -0.612 61.766 62.300 0.129 0.000 0.848 78 V CB 1.342 33.245 31.823 0.133 0.000 0.998 78 V HN 0.495 nan 8.190 nan 0.000 0.424 79 Q N 2.288 122.246 119.800 0.265 0.000 2.394 79 Q HA 0.243 4.582 4.340 -0.001 0.000 0.248 79 Q C -0.710 175.457 176.000 0.278 0.000 0.992 79 Q CA -0.433 55.506 55.803 0.227 0.000 0.888 79 Q CB 0.951 29.795 28.738 0.175 0.000 1.257 79 Q HN 0.601 nan 8.270 nan 0.000 0.462 80 D N 1.064 121.554 120.400 0.149 0.000 2.383 80 D HA 0.449 5.089 4.640 -0.001 0.000 0.248 80 D C 0.043 176.339 176.300 -0.007 0.000 1.170 80 D CA -0.161 53.895 54.000 0.093 0.000 0.977 80 D CB 0.754 41.553 40.800 -0.002 0.000 1.120 80 D HN 0.434 nan 8.370 nan 0.000 0.481 81 I N -3.354 117.187 120.570 -0.048 0.000 2.969 81 I HA 0.347 4.517 4.170 -0.001 0.000 0.307 81 I C 0.646 176.725 176.117 -0.063 0.000 1.149 81 I CA -0.861 60.382 61.300 -0.096 0.000 1.008 81 I CB 2.293 40.181 38.000 -0.187 0.000 1.232 81 I HN 0.145 nan 8.210 nan 0.000 0.435 82 E N 1.356 121.525 120.200 -0.052 0.000 2.150 82 E HA -0.019 4.330 4.350 -0.001 0.000 0.193 82 E C -0.024 176.554 176.600 -0.037 0.000 0.985 82 E CA 1.047 57.422 56.400 -0.043 0.000 0.814 82 E CB 0.033 29.714 29.700 -0.031 0.000 0.752 82 E HN 0.651 nan 8.360 nan 0.000 0.466 83 C N 2.719 122.005 119.300 -0.023 0.000 2.227 83 C HA 0.255 4.714 4.460 -0.001 0.000 0.333 83 C C 1.373 176.373 174.990 0.016 0.000 1.145 83 C CA -1.243 57.772 59.018 -0.006 0.000 1.643 83 C CB -0.529 27.212 27.740 0.002 0.000 2.185 83 C HN 0.316 nan 8.230 nan 0.000 0.497 84 N N 2.488 121.187 118.700 -0.003 0.000 2.205 84 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 84 N C 1.907 177.459 175.510 0.070 0.000 1.015 84 N CA 1.596 54.654 53.050 0.013 0.000 0.862 84 N CB -0.130 38.337 38.487 -0.032 0.000 0.986 84 N HN 0.856 nan 8.380 nan 0.000 0.429 85 A N 0.429 123.274 122.820 0.042 0.000 2.070 85 A HA -0.024 4.295 4.320 -0.001 0.000 0.220 85 A C 1.993 179.607 177.584 0.051 0.000 1.159 85 A CA 0.836 52.897 52.037 0.040 0.000 0.656 85 A CB -0.297 18.716 19.000 0.023 0.000 0.800 85 A HN 0.267 nan 8.150 nan 0.000 0.453 86 L N -3.408 117.856 121.223 0.069 0.000 2.693 86 L HA 0.089 4.428 4.340 -0.001 0.000 0.235 86 L C 1.921 178.861 176.870 0.117 0.000 1.127 86 L CA -0.217 54.664 54.840 0.067 0.000 0.914 86 L CB -0.226 41.861 42.059 0.047 0.000 1.193 86 L HN 0.644 nan 8.230 nan 0.000 0.502 87 W N 1.046 122.315 121.300 -0.052 0.000 2.363 87 W HA -0.167 4.493 4.660 -0.001 0.000 0.296 87 W C 2.036 178.534 176.519 -0.035 0.000 1.212 87 W CA 1.439 58.768 57.345 -0.026 0.000 1.260 87 W CB -0.067 29.360 29.460 -0.054 0.000 1.131 87 W HN -0.157 nan 8.180 nan 0.000 0.530 88 V N 0.841 120.616 119.914 -0.232 0.000 2.343 88 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 88 V C 2.426 178.360 176.094 -0.267 0.000 1.051 88 V CA 2.125 64.091 62.300 -0.557 0.000 1.036 88 V CB -1.583 29.903 31.823 -0.561 0.000 0.654 88 V HN 0.385 nan 8.190 nan 0.000 0.451 89 G N -1.214 107.522 108.800 -0.107 0.000 2.422 89 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.218 89 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.218 89 G C 1.412 176.297 174.900 -0.025 0.000 1.140 89 G CA 1.101 46.181 45.100 -0.033 0.000 0.775 89 G HN 0.646 nan 8.290 nan 0.000 0.545 90 H N 0.627 119.608 119.070 -0.148 0.000 2.319 90 H HA -0.029 4.526 4.556 -0.001 0.000 0.299 90 H C 2.449 177.661 175.328 -0.192 0.000 1.092 90 H CA 1.454 57.420 56.048 -0.138 0.000 1.302 90 H CB -0.072 29.624 29.762 -0.110 0.000 1.373 90 H HN 0.204 nan 8.280 nan 0.000 0.497 91 I N 0.888 121.229 120.570 -0.382 0.000 2.226 91 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 91 I C 2.217 178.257 176.117 -0.129 0.000 1.100 91 I CA 1.329 62.405 61.300 -0.374 0.000 1.374 91 I CB -0.948 36.780 38.000 -0.453 0.000 1.057 91 I HN 0.329 nan 8.210 nan 0.000 0.413 92 K N 0.373 120.760 120.400 -0.021 0.000 2.063 92 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 92 K C 2.117 178.709 176.600 -0.013 0.000 1.048 92 K CA 1.666 57.991 56.287 0.064 0.000 0.928 92 K CB -0.307 32.211 32.500 0.031 0.000 0.713 92 K HN 0.312 nan 8.250 nan 0.000 0.442 93 M N 0.780 120.344 119.600 -0.060 0.000 2.279 93 M HA -0.143 4.336 4.480 -0.001 0.000 0.264 93 M C 1.227 177.475 176.300 -0.088 0.000 1.062 93 M CA 1.631 56.893 55.300 -0.064 0.000 1.099 93 M CB 0.099 32.666 32.600 -0.054 0.000 1.394 93 M HN 0.082 nan 8.290 nan 0.000 0.426 94 L N 0.432 121.572 121.223 -0.138 0.000 2.607 94 L HA 0.195 4.534 4.340 -0.001 0.000 0.228 94 L C 0.706 177.518 176.870 -0.096 0.000 1.123 94 L CA -0.143 54.616 54.840 -0.135 0.000 0.890 94 L CB -0.063 41.864 42.059 -0.220 0.000 1.103 94 L HN 0.369 nan 8.230 nan 0.000 0.468 95 T N -4.071 110.445 114.554 -0.065 0.000 2.907 95 T HA 0.623 4.972 4.350 -0.001 0.000 0.290 95 T C -2.708 171.960 174.700 -0.055 0.000 1.066 95 T CA -1.886 60.178 62.100 -0.060 0.000 1.012 95 T CB 1.916 70.776 68.868 -0.013 0.000 1.184 95 T HN -0.313 nan 8.240 nan 0.000 0.522 96 P HA 0.435 nan 4.420 nan 0.000 0.274 96 P C -2.643 174.650 177.300 -0.013 0.000 1.256 96 P CA -1.378 61.629 63.100 -0.156 0.000 0.795 96 P CB -0.560 30.901 31.700 -0.398 0.000 1.038 97 P HA 0.174 nan 4.420 nan 0.000 0.271 97 P C -1.026 176.287 177.300 0.022 0.000 1.218 97 P CA 0.277 63.322 63.100 -0.091 0.000 0.780 97 P CB 0.119 31.768 31.700 -0.084 0.000 0.901 98 F N -0.942 119.021 119.950 0.022 0.000 2.599 98 F HA 0.559 5.085 4.527 -0.002 0.000 0.311 98 F C 0.342 176.219 175.800 0.128 0.000 1.076 98 F CA -0.835 57.181 58.000 0.027 0.000 0.937 98 F CB 1.091 40.059 39.000 -0.054 0.000 1.282 98 F HN 0.116 nan 8.300 nan 0.000 0.460 99 D N 0.132 120.695 120.400 0.272 0.000 2.379 99 D HA 0.134 4.773 4.640 -0.001 0.000 0.218 99 D C 0.185 176.623 176.300 0.230 0.000 1.006 99 D CA 0.640 54.756 54.000 0.193 0.000 0.893 99 D CB 0.571 41.438 40.800 0.110 0.000 1.019 99 D HN 0.457 nan 8.370 nan 0.000 0.503 100 R N 0.333 120.956 120.500 0.204 0.000 2.771 100 R HA 0.627 4.966 4.340 -0.001 0.000 0.274 100 R C -1.153 175.082 176.300 -0.108 0.000 0.987 100 R CA -0.720 55.390 56.100 0.017 0.000 0.908 100 R CB 3.074 33.281 30.300 -0.156 0.000 1.213 100 R HN -0.222 nan 8.270 nan 0.000 0.468 101 V N 2.494 122.222 119.914 -0.310 0.000 2.540 101 V HA 0.407 4.526 4.120 -0.001 0.000 0.302 101 V C -1.333 174.501 176.094 -0.434 0.000 1.035 101 V CA -0.788 61.242 62.300 -0.449 0.000 0.873 101 V CB 1.510 32.898 31.823 -0.726 0.000 0.992 101 V HN 0.579 nan 8.190 nan 0.000 0.428 102 Y N 2.648 122.851 120.300 -0.163 0.000 2.328 102 Y HA 0.731 5.280 4.550 -0.001 0.000 0.337 102 Y C 0.434 176.304 175.900 -0.050 0.000 0.966 102 Y CA -0.203 57.855 58.100 -0.071 0.000 1.136 102 Y CB 2.068 40.500 38.460 -0.047 0.000 1.170 102 Y HN 0.622 nan 8.280 nan 0.000 0.470 103 S N 0.919 116.691 115.700 0.119 0.000 2.565 103 S HA 0.580 5.049 4.470 -0.001 0.000 0.274 103 S C 0.122 174.783 174.600 0.102 0.000 1.144 103 S CA -0.106 58.159 58.200 0.109 0.000 0.849 103 S CB 1.020 64.289 63.200 0.114 0.000 1.103 103 S HN 0.865 nan 8.310 nan 0.000 0.455 104 G N 1.861 110.718 108.800 0.096 0.000 3.192 104 G HA2 0.153 4.112 3.960 -0.001 0.000 0.239 104 G HA3 0.153 4.112 3.960 -0.001 0.000 0.239 104 G C 0.127 175.071 174.900 0.074 0.000 1.084 104 G CA -0.248 44.902 45.100 0.083 0.000 0.784 104 G HN 0.601 nan 8.290 nan 0.000 0.540 105 N N 1.384 120.132 118.700 0.080 0.000 2.401 105 N HA 0.187 4.926 4.740 -0.001 0.000 0.255 105 N C -1.605 173.944 175.510 0.066 0.000 1.110 105 N CA -1.560 51.527 53.050 0.062 0.000 0.949 105 N CB 2.194 40.715 38.487 0.058 0.000 1.110 105 N HN -0.149 nan 8.380 nan 0.000 0.490 106 P HA -0.196 nan 4.420 nan 0.000 0.216 106 P C 1.629 178.959 177.300 0.051 0.000 1.157 106 P CA 0.785 63.914 63.100 0.048 0.000 0.880 106 P CB 0.291 32.009 31.700 0.031 0.000 0.791 107 L N -0.552 120.683 121.223 0.020 0.000 1.989 107 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 107 L C 2.227 179.128 176.870 0.052 0.000 1.071 107 L CA 1.904 56.744 54.840 -0.001 0.000 0.749 107 L CB -1.247 40.766 42.059 -0.077 0.000 0.890 107 L HN -0.185 nan 8.230 nan 0.000 0.431 108 V N -0.355 119.609 119.914 0.083 0.000 2.332 108 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 108 V C 2.578 178.890 176.094 0.362 0.000 1.055 108 V CA 2.108 64.580 62.300 0.287 0.000 1.038 108 V CB -0.709 31.313 31.823 0.332 0.000 0.651 108 V HN 0.581 nan 8.190 nan 0.000 0.450 109 Q N -0.533 119.403 119.800 0.227 0.000 2.050 109 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 109 Q C 2.484 178.605 176.000 0.202 0.000 0.980 109 Q CA 1.815 57.743 55.803 0.208 0.000 0.840 109 Q CB -0.279 28.536 28.738 0.129 0.000 0.898 109 Q HN 0.401 nan 8.270 nan 0.000 0.424 110 R N 1.068 121.655 120.500 0.145 0.000 2.073 110 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 110 R C 1.985 178.362 176.300 0.128 0.000 1.134 110 R CA 1.381 57.550 56.100 0.115 0.000 0.952 110 R CB -0.636 29.707 30.300 0.073 0.000 0.850 110 R HN 0.236 nan 8.270 nan 0.000 0.433 111 L N -0.851 120.448 121.223 0.128 0.000 2.012 111 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 111 L C 2.273 179.180 176.870 0.061 0.000 1.073 111 L CA 1.600 56.488 54.840 0.080 0.000 0.748 111 L CB -0.496 41.615 42.059 0.086 0.000 0.891 111 L HN 0.164 nan 8.230 nan 0.000 0.431 112 F N -0.822 119.238 119.950 0.184 0.000 2.234 112 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 112 F C 2.928 178.855 175.800 0.212 0.000 1.087 112 F CA 1.453 59.563 58.000 0.184 0.000 1.340 112 F CB -0.226 38.846 39.000 0.121 0.000 1.031 112 F HN 0.020 nan 8.300 nan 0.000 0.500 113 S N -0.028 115.866 115.700 0.323 0.000 2.355 113 S HA -0.197 4.272 4.470 -0.001 0.000 0.222 113 S C 1.958 176.657 174.600 0.164 0.000 1.031 113 S CA 1.488 59.821 58.200 0.221 0.000 0.993 113 S CB -0.291 63.003 63.200 0.156 0.000 0.859 113 S HN 0.416 nan 8.310 nan 0.000 0.453 114 E N 0.049 120.329 120.200 0.133 0.000 2.204 114 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 114 E C 1.270 177.928 176.600 0.096 0.000 0.990 114 E CA 1.231 57.685 56.400 0.091 0.000 0.821 114 E CB -0.158 29.582 29.700 0.067 0.000 0.750 114 E HN 0.580 nan 8.360 nan 0.000 0.477 115 D N -1.214 119.272 120.400 0.144 0.000 2.363 115 D HA -0.012 4.627 4.640 -0.001 0.000 0.226 115 D C 0.927 177.315 176.300 0.147 0.000 1.020 115 D CA 0.886 54.982 54.000 0.160 0.000 0.892 115 D CB 0.186 41.122 40.800 0.227 0.000 0.900 115 D HN 0.248 nan 8.370 nan 0.000 0.531 116 G N -1.006 107.872 108.800 0.129 0.000 2.157 116 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.239 116 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.239 116 G C -0.131 174.753 174.900 -0.025 0.000 0.982 116 G CA -0.082 45.030 45.100 0.020 0.000 0.650 116 G HN 0.333 nan 8.290 nan 0.000 0.527 117 Y N 1.258 121.638 120.300 0.133 0.000 2.307 117 Y HA 0.497 5.046 4.550 -0.002 0.000 0.324 117 Y C 0.794 176.740 175.900 0.077 0.000 1.238 117 Y CA -0.584 57.595 58.100 0.131 0.000 1.280 117 Y CB 0.783 39.401 38.460 0.263 0.000 1.248 117 Y HN 0.062 nan 8.280 nan 0.000 0.508 118 E N 2.577 122.895 120.200 0.198 0.000 2.180 118 E HA 0.199 4.548 4.350 -0.001 0.000 0.283 118 E C -1.017 175.601 176.600 0.030 0.000 1.061 118 E CA -0.203 56.242 56.400 0.076 0.000 0.861 118 E CB 0.957 30.669 29.700 0.021 0.000 1.056 118 E HN 0.240 nan 8.360 nan 0.000 0.407 119 V N 3.658 123.584 119.914 0.021 0.000 2.370 119 V HA 0.256 4.375 4.120 -0.001 0.000 0.283 119 V C 0.201 176.252 176.094 -0.071 0.000 1.023 119 V CA -0.549 61.730 62.300 -0.035 0.000 0.857 119 V CB 1.770 33.627 31.823 0.057 0.000 0.985 119 V HN 0.551 nan 8.190 nan 0.000 0.443 120 T N 4.567 119.015 114.554 -0.177 0.000 2.770 120 T HA 0.635 4.985 4.350 -0.001 0.000 0.283 120 T C 0.174 174.885 174.700 0.019 0.000 0.988 120 T CA -0.234 61.800 62.100 -0.111 0.000 0.957 120 T CB 1.466 70.184 68.868 -0.251 0.000 0.930 120 T HN 0.875 nan 8.240 nan 0.000 0.443 121 A N 5.731 128.590 122.820 0.065 0.000 2.366 121 A HA 0.637 4.956 4.320 -0.001 0.000 0.272 121 A C -1.947 175.714 177.584 0.129 0.000 1.135 121 A CA -1.532 50.562 52.037 0.095 0.000 0.804 121 A CB -0.159 18.884 19.000 0.073 0.000 1.064 121 A HN 0.587 nan 8.150 nan 0.000 0.499 122 P HA 0.201 nan 4.420 nan 0.000 0.265 122 P C -2.134 175.219 177.300 0.089 0.000 1.193 122 P CA -0.452 62.721 63.100 0.122 0.000 0.765 122 P CB -0.507 31.250 31.700 0.096 0.000 0.823 131 S N -1.490 114.048 115.700 -0.271 0.000 2.536 131 S HA 0.563 5.033 4.470 -0.001 0.000 0.271 131 S C 0.726 175.376 174.600 0.082 0.000 1.134 131 S CA -0.158 58.020 58.200 -0.036 0.000 0.897 131 S CB 1.631 64.847 63.200 0.026 0.000 1.094 131 S HN 0.555 nan 8.310 nan 0.000 0.473 132 G N 1.909 110.848 108.800 0.232 0.000 2.469 132 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.219 132 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.219 132 G C 1.124 176.095 174.900 0.120 0.000 1.150 132 G CA 1.693 46.919 45.100 0.210 0.000 0.763 132 G HN 0.805 nan 8.290 nan 0.000 0.561 133 T N 0.727 115.332 114.554 0.085 0.000 2.635 133 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 133 T C 2.196 176.924 174.700 0.047 0.000 1.040 133 T CA 1.786 63.917 62.100 0.051 0.000 1.156 133 T CB -0.212 68.678 68.868 0.038 0.000 0.863 133 T HN 0.439 nan 8.240 nan 0.000 0.430 134 E N 0.920 121.148 120.200 0.046 0.000 2.058 134 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 134 E C 2.133 178.778 176.600 0.076 0.000 0.997 134 E CA 1.112 57.538 56.400 0.044 0.000 0.801 134 E CB -0.714 28.998 29.700 0.021 0.000 0.746 134 E HN 0.292 nan 8.360 nan 0.000 0.450 135 V N 1.005 120.980 119.914 0.103 0.000 2.255 135 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 135 V C 2.482 178.636 176.094 0.100 0.000 1.051 135 V CA 2.445 64.837 62.300 0.154 0.000 1.018 135 V CB -0.541 31.397 31.823 0.192 0.000 0.641 135 V HN 0.282 nan 8.190 nan 0.000 0.445 136 R N -0.546 119.989 120.500 0.058 0.000 2.115 136 R HA -0.106 4.233 4.340 -0.001 0.000 0.230 136 R C 2.520 178.811 176.300 -0.016 0.000 1.111 136 R CA 0.894 56.989 56.100 -0.008 0.000 0.976 136 R CB -0.378 29.913 30.300 -0.015 0.000 0.870 136 R HN 0.320 nan 8.270 nan 0.000 0.445 137 R N 1.626 122.137 120.500 0.018 0.000 2.092 137 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 137 R C 1.851 178.174 176.300 0.039 0.000 1.119 137 R CA 1.431 57.543 56.100 0.019 0.000 0.970 137 R CB -0.051 30.264 30.300 0.025 0.000 0.864 137 R HN 0.204 nan 8.270 nan 0.000 0.440 138 R N -0.431 120.117 120.500 0.080 0.000 2.115 138 R HA 0.027 4.366 4.340 -0.001 0.000 0.226 138 R C 2.413 178.806 176.300 0.155 0.000 1.100 138 R CA 1.380 57.567 56.100 0.145 0.000 0.980 138 R CB -0.168 30.269 30.300 0.229 0.000 0.875 138 R HN 0.235 nan 8.270 nan 0.000 0.445 139 M N 0.343 119.939 119.600 -0.007 0.000 2.175 139 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 139 M C 2.100 178.346 176.300 -0.090 0.000 1.063 139 M CA 1.605 56.754 55.300 -0.252 0.000 1.119 139 M CB -0.209 32.094 32.600 -0.496 0.000 1.377 139 M HN 0.130 nan 8.290 nan 0.000 0.415 140 L N -0.286 120.907 121.223 -0.050 0.000 2.072 140 L HA -0.153 4.187 4.340 -0.001 0.000 0.205 140 L C 1.194 178.071 176.870 0.012 0.000 1.079 140 L CA 0.784 55.610 54.840 -0.024 0.000 0.752 140 L CB -0.438 41.605 42.059 -0.026 0.000 0.906 140 L HN 0.244 nan 8.230 nan 0.000 0.436 141 D N -0.623 119.797 120.400 0.033 0.000 2.325 141 D HA -0.022 4.617 4.640 -0.001 0.000 0.225 141 D C -0.045 176.295 176.300 0.067 0.000 1.096 141 D CA 0.265 54.290 54.000 0.042 0.000 0.844 141 D CB 0.065 40.887 40.800 0.038 0.000 0.925 141 D HN 0.143 nan 8.370 nan 0.000 0.513 142 D N 0.097 120.556 120.400 0.098 0.000 2.945 142 D HA -0.130 4.510 4.640 -0.001 0.000 0.225 142 D C 0.931 177.317 176.300 0.144 0.000 1.158 142 D CA 1.073 55.155 54.000 0.137 0.000 0.805 142 D CB -1.234 39.621 40.800 0.091 0.000 1.098 142 D HN 0.370 nan 8.370 nan 0.000 0.426 143 G N 0.096 108.992 108.800 0.161 0.000 2.516 143 G HA2 0.248 4.207 3.960 -0.001 0.000 0.276 143 G HA3 0.248 4.207 3.960 -0.001 0.000 0.276 143 G C -0.120 174.871 174.900 0.152 0.000 1.390 143 G CA -0.163 45.013 45.100 0.127 0.000 1.050 143 G HN 0.087 nan 8.290 nan 0.000 0.519 144 D N 0.181 120.628 120.400 0.078 0.000 2.522 144 D HA 0.103 4.742 4.640 -0.001 0.000 0.218 144 D C 1.412 177.731 176.300 0.032 0.000 1.149 144 D CA -0.782 53.213 54.000 -0.010 0.000 0.981 144 D CB -0.232 40.542 40.800 -0.042 0.000 1.041 144 D HN 0.495 nan 8.370 nan 0.000 0.518 145 W N 3.089 124.403 121.300 0.024 0.000 2.523 145 W HA 0.033 4.692 4.660 -0.002 0.000 0.278 145 W C 1.175 177.717 176.519 0.037 0.000 1.236 145 W CA -0.230 57.137 57.345 0.036 0.000 1.306 145 W CB -0.584 28.905 29.460 0.049 0.000 1.101 145 W HN 0.178 nan 8.180 nan 0.000 0.577 146 R N 1.612 121.639 120.500 -0.788 0.000 2.103 146 R HA -0.180 4.159 4.340 -0.001 0.000 0.242 146 R C 2.557 178.715 176.300 -0.236 0.000 1.142 146 R CA 2.608 58.287 56.100 -0.701 0.000 0.960 146 R CB -0.854 28.915 30.300 -0.885 0.000 0.858 146 R HN 0.279 nan 8.270 nan 0.000 0.439 147 S N 0.396 115.999 115.700 -0.162 0.000 2.474 147 S HA -0.049 4.420 4.470 -0.001 0.000 0.235 147 S C 1.694 176.322 174.600 0.046 0.000 0.997 147 S CA 0.697 58.861 58.200 -0.059 0.000 0.949 147 S CB -0.013 63.154 63.200 -0.055 0.000 0.766 147 S HN 0.080 nan 8.310 nan 0.000 0.517 148 L N 0.801 122.083 121.223 0.098 0.000 2.554 148 L HA 0.480 4.819 4.340 -0.001 0.000 0.226 148 L C 0.377 177.321 176.870 0.124 0.000 1.137 148 L CA 0.607 55.583 54.840 0.225 0.000 0.863 148 L CB -0.945 41.250 42.059 0.226 0.000 0.985 148 L HN 0.404 nan 8.230 nan 0.000 0.451 149 L N -1.098 120.166 121.223 0.069 0.000 2.341 149 L HA 0.484 4.823 4.340 -0.001 0.000 0.267 149 L C -2.306 174.543 176.870 -0.035 0.000 1.009 149 L CA -2.110 52.739 54.840 0.014 0.000 0.819 149 L CB 1.478 43.607 42.059 0.116 0.000 1.323 149 L HN -0.257 nan 8.230 nan 0.000 0.425 150 P HA 0.032 nan 4.420 nan 0.000 0.269 150 P C 0.172 177.461 177.300 -0.018 0.000 1.215 150 P CA -0.178 62.886 63.100 -0.060 0.000 0.780 150 P CB 0.685 32.345 31.700 -0.067 0.000 0.898 151 E N 0.943 121.132 120.200 -0.018 0.000 2.153 151 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 151 E C 1.773 178.378 176.600 0.009 0.000 0.988 151 E CA 1.585 57.978 56.400 -0.012 0.000 0.811 151 E CB -0.545 29.143 29.700 -0.020 0.000 0.746 151 E HN 0.509 nan 8.360 nan 0.000 0.466 152 S N -0.039 115.671 115.700 0.015 0.000 2.382 152 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 152 S C 2.248 176.868 174.600 0.033 0.000 1.027 152 S CA 1.147 59.361 58.200 0.024 0.000 0.991 152 S CB -0.572 62.645 63.200 0.028 0.000 0.823 152 S HN 0.049 nan 8.310 nan 0.000 0.469 153 V N 1.837 121.780 119.914 0.048 0.000 2.358 153 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 153 V C 2.638 178.773 176.094 0.068 0.000 1.047 153 V CA 1.446 63.776 62.300 0.051 0.000 1.035 153 V CB -0.810 31.059 31.823 0.077 0.000 0.658 153 V HN 0.436 nan 8.190 nan 0.000 0.452 154 V N 0.183 120.161 119.914 0.106 0.000 2.332 154 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 154 V C 2.451 178.631 176.094 0.144 0.000 1.055 154 V CA 2.465 64.879 62.300 0.190 0.000 1.038 154 V CB -0.655 31.200 31.823 0.053 0.000 0.651 154 V HN 0.695 nan 8.190 nan 0.000 0.450 155 E N 0.065 120.308 120.200 0.071 0.000 2.058 155 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 155 E C 2.191 178.817 176.600 0.043 0.000 0.997 155 E CA 1.818 58.249 56.400 0.052 0.000 0.801 155 E CB -0.070 29.647 29.700 0.029 0.000 0.746 155 E HN 0.414 nan 8.360 nan 0.000 0.450 156 V N 1.256 121.181 119.914 0.017 0.000 2.295 156 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 156 V C 2.388 178.467 176.094 -0.025 0.000 1.049 156 V CA 1.769 64.059 62.300 -0.017 0.000 1.024 156 V CB -0.416 31.372 31.823 -0.059 0.000 0.648 156 V HN 0.357 nan 8.190 nan 0.000 0.447 157 I N 0.119 120.670 120.570 -0.031 0.000 2.208 157 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 157 I C 2.271 178.432 176.117 0.074 0.000 1.097 157 I CA 1.627 62.910 61.300 -0.028 0.000 1.363 157 I CB -0.519 37.467 38.000 -0.024 0.000 1.051 157 I HN 0.329 nan 8.210 nan 0.000 0.413 158 D N 0.530 121.004 120.400 0.124 0.000 2.117 158 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 158 D C 2.034 178.382 176.300 0.080 0.000 0.987 158 D CA 1.188 55.263 54.000 0.125 0.000 0.829 158 D CB -0.277 40.601 40.800 0.129 0.000 0.961 158 D HN 0.428 nan 8.370 nan 0.000 0.460 159 E N 0.690 120.924 120.200 0.058 0.000 2.153 159 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 159 E C 1.961 178.589 176.600 0.047 0.000 0.988 159 E CA 0.814 57.241 56.400 0.044 0.000 0.811 159 E CB -0.078 29.640 29.700 0.030 0.000 0.746 159 E HN 0.460 nan 8.360 nan 0.000 0.466 160 I N -2.641 117.960 120.570 0.050 0.000 3.928 160 I HA 0.242 4.412 4.170 -0.001 0.000 0.335 160 I C -0.465 175.701 176.117 0.083 0.000 1.325 160 I CA 0.022 61.361 61.300 0.065 0.000 1.107 160 I CB -0.300 37.741 38.000 0.069 0.000 1.014 160 I HN -0.050 nan 8.210 nan 0.000 0.400 161 N N 1.541 120.289 118.700 0.080 0.000 2.754 161 N HA -0.178 4.561 4.740 -0.001 0.000 0.248 161 N C 1.191 176.751 175.510 0.083 0.000 1.093 161 N CA 0.427 53.524 53.050 0.078 0.000 0.699 161 N CB -1.333 37.195 38.487 0.069 0.000 1.016 161 N HN 0.711 nan 8.380 nan 0.000 0.552 162 G N -0.134 108.743 108.800 0.128 0.000 2.469 162 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 162 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 162 G C 1.424 176.336 174.900 0.019 0.000 1.150 162 G CA 1.317 46.545 45.100 0.213 0.000 0.763 162 G HN 0.295 nan 8.290 nan 0.000 0.561 163 V N 0.630 120.514 119.914 -0.051 0.000 2.358 163 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 163 V C 2.553 178.620 176.094 -0.045 0.000 1.047 163 V CA 2.155 64.382 62.300 -0.121 0.000 1.035 163 V CB -0.380 31.367 31.823 -0.128 0.000 0.658 163 V HN 0.583 nan 8.190 nan 0.000 0.452 164 E N 0.435 120.639 120.200 0.008 0.000 2.085 164 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 164 E C 2.445 179.073 176.600 0.046 0.000 0.994 164 E CA 1.602 58.025 56.400 0.037 0.000 0.801 164 E CB -0.093 29.641 29.700 0.056 0.000 0.743 164 E HN 0.516 nan 8.360 nan 0.000 0.453 165 R N 0.528 121.036 120.500 0.012 0.000 2.062 165 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 165 R C 2.467 178.735 176.300 -0.053 0.000 1.136 165 R CA 1.669 57.759 56.100 -0.016 0.000 0.948 165 R CB -0.336 29.918 30.300 -0.078 0.000 0.845 165 R HN 0.237 nan 8.270 nan 0.000 0.430 166 I N 1.007 121.504 120.570 -0.122 0.000 2.264 166 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 166 I C 2.293 178.375 176.117 -0.058 0.000 1.111 166 I CA 1.480 62.696 61.300 -0.140 0.000 1.382 166 I CB -0.308 37.573 38.000 -0.198 0.000 1.060 166 I HN 0.239 nan 8.210 nan 0.000 0.418 167 K N -0.186 120.200 120.400 -0.025 0.000 2.057 167 K HA -0.211 4.109 4.320 -0.001 0.000 0.206 167 K C 2.163 178.801 176.600 0.065 0.000 1.050 167 K CA 1.400 57.691 56.287 0.006 0.000 0.935 167 K CB -0.341 32.161 32.500 0.003 0.000 0.715 167 K HN 0.437 nan 8.250 nan 0.000 0.439 168 H N 0.676 119.729 119.070 -0.028 0.000 2.387 168 H HA -0.044 4.511 4.556 -0.001 0.000 0.299 168 H C 2.031 177.348 175.328 -0.019 0.000 1.090 168 H CA 1.044 57.082 56.048 -0.016 0.000 1.332 168 H CB 0.156 29.914 29.762 -0.006 0.000 1.386 168 H HN 0.048 nan 8.280 nan 0.000 0.516 169 L N 0.544 121.834 121.223 0.112 0.000 2.083 169 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 169 L C 1.686 178.576 176.870 0.033 0.000 1.083 169 L CA 0.350 55.206 54.840 0.026 0.000 0.752 169 L CB -0.373 41.666 42.059 -0.034 0.000 0.899 169 L HN 0.302 nan 8.230 nan 0.000 0.433 170 A N 0.000 122.835 122.820 0.026 0.000 2.254 170 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 170 A CA 0.000 52.043 52.037 0.010 0.000 0.836 170 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486