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 1tw0_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVFVFRDETS SSVAPAKLYK ALTKDSDTIA QKIDGPIQSI ELVEGNGGVG DATA SEQUENCE TIKKITANEG DKTSFVLQKV DAIDEANLGY DYSIVGGTGL PESLEKLSFE DATA SEQUENCE TKVVAGSGGG SISKVTLKFH TKGDAPLSDA VRDDALAKGA GFFKAIEGYV DATA SEQUENCE LANPAEY 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.831 174.900 -0.115 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 V N 0.040 119.738 119.914 -0.359 0.000 2.733 2 V HA 0.694 4.815 4.120 0.001 0.000 0.306 2 V C -1.408 174.412 176.094 -0.457 0.000 1.084 2 V CA -0.630 61.470 62.300 -0.334 0.000 0.905 2 V CB 1.560 33.130 31.823 -0.421 0.000 1.010 2 V HN 0.605 nan 8.190 nan 0.000 0.424 3 F N 3.136 123.016 119.950 -0.116 0.000 2.507 3 F HA 0.783 5.311 4.527 0.001 0.000 0.325 3 F C -0.049 175.625 175.800 -0.210 0.000 1.116 3 F CA -0.998 56.894 58.000 -0.180 0.000 0.930 3 F CB 2.100 41.041 39.000 -0.098 0.000 1.146 3 F HN 0.193 nan 8.300 nan 0.000 0.447 4 V N 3.210 122.902 119.914 -0.370 0.000 2.555 4 V HA 0.578 4.698 4.120 0.001 0.000 0.302 4 V C -0.927 174.708 176.094 -0.765 0.000 1.038 4 V CA -1.074 61.019 62.300 -0.345 0.000 0.887 4 V CB 1.777 33.468 31.823 -0.219 0.000 0.991 4 V HN 0.536 nan 8.190 nan 0.000 0.434 5 F N 1.681 121.698 119.950 0.111 0.000 2.561 5 F HA 0.826 5.354 4.527 0.001 0.000 0.313 5 F C 0.356 176.190 175.800 0.057 0.000 1.126 5 F CA -0.558 57.492 58.000 0.083 0.000 0.918 5 F CB 1.849 40.920 39.000 0.117 0.000 1.199 5 F HN 0.630 nan 8.300 nan 0.000 0.444 6 R N 0.809 121.415 120.500 0.177 0.000 2.732 6 R HA 0.856 5.197 4.340 0.001 0.000 0.278 6 R C -1.715 174.651 176.300 0.109 0.000 0.976 6 R CA -0.716 55.450 56.100 0.110 0.000 0.963 6 R CB 1.655 31.990 30.300 0.058 0.000 1.150 6 R HN 0.704 nan 8.270 nan 0.000 0.478 7 D N -0.480 119.966 120.400 0.077 0.000 2.623 7 D HA 0.341 4.982 4.640 0.001 0.000 0.241 7 D C -1.349 174.961 176.300 0.015 0.000 1.241 7 D CA -0.277 53.751 54.000 0.048 0.000 0.788 7 D CB 1.841 42.669 40.800 0.047 0.000 1.413 7 D HN 0.563 nan 8.370 nan 0.000 0.429 8 E N 0.727 120.922 120.200 -0.008 0.000 2.263 8 E HA 0.497 4.848 4.350 0.001 0.000 0.268 8 E C -1.151 175.411 176.600 -0.064 0.000 0.884 8 E CA -0.799 55.585 56.400 -0.027 0.000 0.766 8 E CB 2.160 31.860 29.700 -0.001 0.000 1.196 8 E HN 0.196 nan 8.360 nan 0.000 0.416 9 T N 1.409 115.886 114.554 -0.129 0.000 2.809 9 T HA 0.237 4.588 4.350 0.001 0.000 0.284 9 T C -0.276 174.384 174.700 -0.067 0.000 0.992 9 T CA -0.479 61.522 62.100 -0.165 0.000 0.957 9 T CB 1.520 70.121 68.868 -0.446 0.000 0.942 9 T HN 0.277 nan 8.240 nan 0.000 0.439 10 S N 2.568 118.272 115.700 0.006 0.000 2.565 10 S HA 0.653 5.124 4.470 0.001 0.000 0.274 10 S C -0.052 174.615 174.600 0.112 0.000 1.309 10 S CA -0.413 57.819 58.200 0.055 0.000 1.043 10 S CB 0.677 63.902 63.200 0.041 0.000 0.939 10 S HN 0.728 nan 8.310 nan 0.000 0.504 11 S N 1.772 117.548 115.700 0.127 0.000 2.588 11 S HA 0.493 4.964 4.470 0.001 0.000 0.275 11 S C 0.753 175.398 174.600 0.075 0.000 1.130 11 S CA -0.054 58.227 58.200 0.135 0.000 0.855 11 S CB 1.371 64.697 63.200 0.210 0.000 1.116 11 S HN 0.937 nan 8.310 nan 0.000 0.472 12 S N 1.501 117.229 115.700 0.047 0.000 2.501 12 S HA 0.164 4.635 4.470 0.001 0.000 0.220 12 S C 0.563 175.171 174.600 0.014 0.000 0.997 12 S CA 0.089 58.305 58.200 0.025 0.000 0.919 12 S CB -0.423 62.785 63.200 0.013 0.000 0.778 12 S HN 0.566 nan 8.310 nan 0.000 0.523 13 V N 2.979 122.896 119.914 0.004 0.000 2.655 13 V HA 0.462 4.582 4.120 0.001 0.000 0.300 13 V C 1.002 177.104 176.094 0.014 0.000 1.044 13 V CA -0.283 62.007 62.300 -0.017 0.000 1.095 13 V CB 0.032 31.814 31.823 -0.069 0.000 0.952 13 V HN 0.620 nan 8.190 nan 0.000 0.485 14 A N 8.459 131.289 122.820 0.016 0.000 2.462 14 A HA 0.353 4.674 4.320 0.001 0.000 0.243 14 A C -0.467 177.146 177.584 0.050 0.000 1.076 14 A CA -0.815 51.242 52.037 0.034 0.000 0.773 14 A CB -0.123 18.898 19.000 0.035 0.000 1.010 14 A HN 0.748 nan 8.150 nan 0.000 0.493 15 P HA -0.325 nan 4.420 nan 0.000 0.216 15 P C 1.514 178.882 177.300 0.112 0.000 1.167 15 P CA 2.698 65.847 63.100 0.082 0.000 0.914 15 P CB -0.038 31.695 31.700 0.055 0.000 0.793 16 A N 0.151 123.027 122.820 0.093 0.000 1.940 16 A HA -0.218 4.103 4.320 0.001 0.000 0.219 16 A C 2.302 179.992 177.584 0.176 0.000 1.176 16 A CA 2.253 54.370 52.037 0.132 0.000 0.631 16 A CB -1.143 17.912 19.000 0.092 0.000 0.814 16 A HN 0.205 nan 8.150 nan 0.000 0.446 17 K N -1.049 119.429 120.400 0.130 0.000 2.026 17 K HA -0.092 4.228 4.320 0.001 0.000 0.208 17 K C 1.941 178.556 176.600 0.024 0.000 1.048 17 K CA 1.347 57.713 56.287 0.133 0.000 0.929 17 K CB -0.392 32.147 32.500 0.065 0.000 0.713 17 K HN 0.355 nan 8.250 nan 0.000 0.439 18 L N 0.526 121.751 121.223 0.002 0.000 2.017 18 L HA -0.213 4.128 4.340 0.001 0.000 0.208 18 L C 2.248 179.143 176.870 0.040 0.000 1.073 18 L CA 1.659 56.477 54.840 -0.036 0.000 0.745 18 L CB -0.698 41.385 42.059 0.039 0.000 0.894 18 L HN 0.167 nan 8.230 nan 0.000 0.432 19 Y N 0.601 120.911 120.300 0.017 0.000 2.114 19 Y HA -0.356 4.194 4.550 0.001 0.000 0.282 19 Y C 2.726 178.622 175.900 -0.007 0.000 1.165 19 Y CA 2.547 60.661 58.100 0.024 0.000 1.148 19 Y CB -0.277 38.208 38.460 0.042 0.000 0.972 19 Y HN 0.286 nan 8.280 nan 0.000 0.504 20 K N -0.233 120.203 120.400 0.060 0.000 2.057 20 K HA -0.141 4.180 4.320 0.001 0.000 0.206 20 K C 2.209 178.814 176.600 0.008 0.000 1.050 20 K CA 1.236 57.536 56.287 0.022 0.000 0.935 20 K CB -0.388 32.237 32.500 0.209 0.000 0.715 20 K HN 0.352 nan 8.250 nan 0.000 0.439 21 A N 0.686 123.528 122.820 0.037 0.000 1.929 21 A HA -0.069 4.252 4.320 0.001 0.000 0.216 21 A C 1.926 179.411 177.584 -0.165 0.000 1.176 21 A CA 1.017 53.034 52.037 -0.033 0.000 0.628 21 A CB -0.335 18.460 19.000 -0.342 0.000 0.816 21 A HN 0.248 nan 8.150 nan 0.000 0.444 22 L N -0.115 120.988 121.223 -0.201 0.000 2.131 22 L HA -0.048 4.292 4.340 0.001 0.000 0.206 22 L C 2.709 179.418 176.870 -0.268 0.000 1.087 22 L CA 2.349 57.086 54.840 -0.170 0.000 0.767 22 L CB -0.882 41.146 42.059 -0.052 0.000 0.917 22 L HN 0.619 nan 8.230 nan 0.000 0.441 23 T N -5.386 108.851 114.554 -0.528 0.000 3.014 23 T HA 0.096 4.446 4.350 0.001 0.000 0.250 23 T C 1.689 176.017 174.700 -0.621 0.000 1.060 23 T CA 0.162 61.708 62.100 -0.924 0.000 1.040 23 T CB 0.254 68.213 68.868 -1.515 0.000 0.971 23 T HN 0.167 nan 8.240 nan 0.000 0.497 24 K N 0.501 120.677 120.400 -0.373 0.000 2.344 24 K HA 0.196 4.516 4.320 0.001 0.000 0.200 24 K C 0.797 177.322 176.600 -0.125 0.000 1.132 24 K CA 0.539 56.698 56.287 -0.213 0.000 0.935 24 K CB 0.550 32.962 32.500 -0.146 0.000 1.089 24 K HN 0.124 nan 8.250 nan 0.000 0.496 25 D N 0.495 120.842 120.400 -0.090 0.000 2.369 25 D HA -0.013 4.627 4.640 0.001 0.000 0.211 25 D C 1.507 177.740 176.300 -0.111 0.000 1.077 25 D CA 0.368 54.332 54.000 -0.061 0.000 0.842 25 D CB 0.511 41.341 40.800 0.049 0.000 0.947 25 D HN 0.054 nan 8.370 nan 0.000 0.509 26 S N 0.676 116.310 115.700 -0.110 0.000 2.383 26 S HA -0.186 4.284 4.470 0.001 0.000 0.229 26 S C 1.478 176.068 174.600 -0.017 0.000 1.030 26 S CA 0.979 59.142 58.200 -0.062 0.000 1.002 26 S CB -0.085 63.201 63.200 0.144 0.000 0.829 26 S HN -0.015 nan 8.310 nan 0.000 0.467 27 D N 1.797 122.175 120.400 -0.037 0.000 2.097 27 D HA -0.032 4.609 4.640 0.001 0.000 0.195 27 D C 2.167 178.433 176.300 -0.056 0.000 0.989 27 D CA 1.805 55.785 54.000 -0.033 0.000 0.827 27 D CB -1.057 39.717 40.800 -0.043 0.000 0.966 27 D HN 0.453 nan 8.370 nan 0.000 0.456 28 T N 1.209 115.714 114.554 -0.082 0.000 2.674 28 T HA -0.080 4.271 4.350 0.001 0.000 0.265 28 T C 2.256 176.860 174.700 -0.161 0.000 1.039 28 T CA 0.687 62.728 62.100 -0.097 0.000 1.150 28 T CB -0.298 68.516 68.868 -0.090 0.000 0.864 28 T HN 0.126 nan 8.240 nan 0.000 0.427 29 I N 1.489 121.899 120.570 -0.267 0.000 2.127 29 I HA -0.227 3.944 4.170 0.001 0.000 0.241 29 I C 3.003 178.959 176.117 -0.269 0.000 1.075 29 I CA 1.264 62.285 61.300 -0.464 0.000 1.334 29 I CB -0.666 36.940 38.000 -0.657 0.000 1.040 29 I HN 0.198 nan 8.210 nan 0.000 0.405 30 A N 0.317 123.050 122.820 -0.145 0.000 1.903 30 A HA -0.320 4.000 4.320 0.001 0.000 0.219 30 A C 2.213 179.780 177.584 -0.029 0.000 1.191 30 A CA 2.133 54.156 52.037 -0.025 0.000 0.638 30 A CB -0.817 18.251 19.000 0.114 0.000 0.823 30 A HN 0.571 nan 8.150 nan 0.000 0.451 31 Q N -1.046 118.731 119.800 -0.039 0.000 2.378 31 Q HA -0.043 4.298 4.340 0.001 0.000 0.205 31 Q C 1.882 177.862 176.000 -0.032 0.000 0.954 31 Q CA 1.078 56.865 55.803 -0.026 0.000 0.901 31 Q CB 0.018 28.742 28.738 -0.024 0.000 0.981 31 Q HN 0.687 nan 8.270 nan 0.000 0.483 32 K N 0.694 121.058 120.400 -0.060 0.000 2.063 32 K HA 0.065 4.386 4.320 0.001 0.000 0.204 32 K C 1.300 177.891 176.600 -0.016 0.000 1.039 32 K CA 0.260 56.524 56.287 -0.038 0.000 0.957 32 K CB -0.115 32.353 32.500 -0.053 0.000 0.764 32 K HN 0.168 nan 8.250 nan 0.000 0.447 33 I N 0.865 121.415 120.570 -0.033 0.000 3.292 33 I HA -0.031 4.140 4.170 0.001 0.000 0.279 33 I C -0.460 175.658 176.117 0.001 0.000 1.268 33 I CA -0.222 61.078 61.300 0.000 0.000 1.342 33 I CB 0.280 38.271 38.000 -0.016 0.000 1.366 33 I HN 0.021 nan 8.210 nan 0.000 0.615 34 D N 3.757 124.163 120.400 0.011 0.000 2.348 34 D HA 0.416 5.057 4.640 0.001 0.000 0.259 34 D C 0.171 176.478 176.300 0.012 0.000 1.296 34 D CA 0.408 54.415 54.000 0.012 0.000 0.931 34 D CB 0.737 41.546 40.800 0.014 0.000 1.067 34 D HN 0.852 nan 8.370 nan 0.000 0.503 35 G N 1.959 110.768 108.800 0.015 0.000 2.692 35 G HA2 0.372 4.333 3.960 0.001 0.000 0.291 35 G HA3 0.372 4.333 3.960 0.001 0.000 0.291 35 G C -2.139 172.779 174.900 0.031 0.000 1.423 35 G CA -0.988 44.127 45.100 0.026 0.000 0.843 35 G HN 0.014 nan 8.290 nan 0.000 0.486 36 P HA 0.000 nan 4.420 nan 0.000 0.218 36 P C 0.749 178.070 177.300 0.036 0.000 1.148 36 P CA 0.532 63.655 63.100 0.038 0.000 0.822 36 P CB 0.184 31.911 31.700 0.044 0.000 0.784 37 I N 0.680 121.276 120.570 0.042 0.000 2.581 37 I HA -0.074 4.097 4.170 0.001 0.000 0.285 37 I C 1.529 177.662 176.117 0.025 0.000 1.129 37 I CA 0.107 61.428 61.300 0.035 0.000 1.397 37 I CB 0.719 38.744 38.000 0.042 0.000 1.399 37 I HN 0.022 nan 8.210 nan 0.000 0.537 38 Q N 4.144 123.959 119.800 0.025 0.000 2.226 38 Q HA 0.088 4.428 4.340 0.001 0.000 0.199 38 Q C 0.487 176.494 176.000 0.012 0.000 0.945 38 Q CA 0.611 56.425 55.803 0.018 0.000 0.861 38 Q CB 0.381 29.132 28.738 0.021 0.000 0.953 38 Q HN 0.829 nan 8.270 nan 0.000 0.490 39 S N -0.994 114.715 115.700 0.014 0.000 2.565 39 S HA 0.671 5.141 4.470 0.001 0.000 0.269 39 S C -0.998 173.606 174.600 0.007 0.000 1.153 39 S CA -0.910 57.293 58.200 0.006 0.000 0.835 39 S CB 1.251 64.451 63.200 0.001 0.000 1.122 39 S HN 0.094 nan 8.310 nan 0.000 0.462 40 I N 1.306 121.875 120.570 -0.002 0.000 2.478 40 I HA 0.436 4.607 4.170 0.001 0.000 0.287 40 I C -0.751 175.362 176.117 -0.008 0.000 1.042 40 I CA -0.405 60.892 61.300 -0.004 0.000 1.067 40 I CB 2.062 40.054 38.000 -0.014 0.000 1.233 40 I HN 0.717 nan 8.210 nan 0.000 0.431 41 E N 6.433 126.631 120.200 -0.004 0.000 2.183 41 E HA 0.543 4.893 4.350 0.001 0.000 0.271 41 E C -1.108 175.488 176.600 -0.006 0.000 0.919 41 E CA -0.827 55.567 56.400 -0.010 0.000 0.781 41 E CB 2.842 32.531 29.700 -0.018 0.000 1.140 41 E HN 0.431 nan 8.360 nan 0.000 0.402 42 L N 3.264 124.483 121.223 -0.007 0.000 2.281 42 L HA 0.153 4.494 4.340 0.001 0.000 0.285 42 L C 0.709 177.577 176.870 -0.003 0.000 1.074 42 L CA -0.275 54.563 54.840 -0.003 0.000 0.817 42 L CB 0.998 43.054 42.059 -0.004 0.000 1.168 42 L HN 0.527 nan 8.230 nan 0.000 0.434 43 V N 1.734 121.649 119.914 0.002 0.000 3.125 43 V HA 0.101 4.222 4.120 0.001 0.000 0.249 43 V C 0.497 176.593 176.094 0.003 0.000 1.113 43 V CA 0.552 62.852 62.300 0.001 0.000 1.106 43 V CB 0.042 31.869 31.823 0.006 0.000 0.768 43 V HN 0.836 nan 8.190 nan 0.000 0.468 44 E N -0.663 119.542 120.200 0.007 0.000 2.335 44 E HA 0.490 4.841 4.350 0.001 0.000 0.280 44 E C -0.108 176.498 176.600 0.011 0.000 0.918 44 E CA 0.195 56.600 56.400 0.008 0.000 0.765 44 E CB 1.950 31.657 29.700 0.011 0.000 1.218 44 E HN 0.358 nan 8.360 nan 0.000 0.425 45 G N 2.970 111.776 108.800 0.010 0.000 2.877 45 G HA2 -0.281 3.679 3.960 0.001 0.000 0.279 45 G HA3 -0.281 3.679 3.960 0.001 0.000 0.279 45 G C -0.049 174.857 174.900 0.011 0.000 1.431 45 G CA 0.199 45.307 45.100 0.013 0.000 0.883 45 G HN 0.874 nan 8.290 nan 0.000 0.547 46 N N -0.811 117.897 118.700 0.014 0.000 2.194 46 N HA 0.508 5.249 4.740 0.001 0.000 0.231 46 N C 1.230 176.748 175.510 0.014 0.000 1.247 46 N CA 1.024 54.080 53.050 0.010 0.000 0.884 46 N CB 1.236 39.727 38.487 0.006 0.000 1.146 46 N HN 2.094 nan 8.380 nan 0.000 0.516 47 G N -1.673 107.144 108.800 0.027 0.000 3.033 47 G HA2 0.005 3.965 3.960 0.001 0.000 0.208 47 G HA3 0.005 3.965 3.960 0.001 0.000 0.208 47 G C 0.403 175.348 174.900 0.074 0.000 1.006 47 G CA -0.279 44.848 45.100 0.045 0.000 0.808 47 G HN 0.584 nan 8.290 nan 0.000 0.499 48 G N 0.207 109.042 108.800 0.058 0.000 2.634 48 G HA2 0.513 4.474 3.960 0.001 0.000 0.255 48 G HA3 0.513 4.474 3.960 0.001 0.000 0.255 48 G C 0.547 175.484 174.900 0.062 0.000 1.205 48 G CA 0.312 45.451 45.100 0.065 0.000 0.884 48 G HN 0.883 nan 8.290 nan 0.000 0.549 49 V N 0.828 120.777 119.914 0.058 0.000 2.694 49 V HA 0.386 4.507 4.120 0.001 0.000 0.306 49 V C 1.671 177.782 176.094 0.028 0.000 1.054 49 V CA 1.896 64.219 62.300 0.039 0.000 1.161 49 V CB 0.414 32.257 31.823 0.034 0.000 0.916 49 V HN 1.834 nan 8.190 nan 0.000 0.490 50 G N 3.407 112.219 108.800 0.020 0.000 2.213 50 G HA2 -0.229 3.732 3.960 0.001 0.000 0.226 50 G HA3 -0.229 3.732 3.960 0.001 0.000 0.226 50 G C 0.373 175.284 174.900 0.019 0.000 0.992 50 G CA 0.041 45.151 45.100 0.016 0.000 0.632 50 G HN 0.768 nan 8.290 nan 0.000 0.511 51 T N 1.267 115.835 114.554 0.025 0.000 2.937 51 T HA 0.496 4.847 4.350 0.001 0.000 0.316 51 T C 0.397 175.110 174.700 0.022 0.000 1.079 51 T CA 0.738 62.852 62.100 0.024 0.000 1.131 51 T CB 0.925 69.813 68.868 0.033 0.000 1.000 51 T HN 0.381 nan 8.240 nan 0.000 0.549 52 I N 2.544 123.126 120.570 0.019 0.000 2.619 52 I HA 0.407 4.578 4.170 0.001 0.000 0.292 52 I C -0.401 175.728 176.117 0.020 0.000 1.100 52 I CA -0.947 60.367 61.300 0.023 0.000 1.043 52 I CB 2.191 40.207 38.000 0.026 0.000 1.239 52 I HN 0.435 nan 8.210 nan 0.000 0.420 53 K N 4.835 125.248 120.400 0.021 0.000 2.378 53 K HA 0.432 4.753 4.320 0.001 0.000 0.252 53 K C -0.895 175.730 176.600 0.043 0.000 0.931 53 K CA -0.993 55.304 56.287 0.017 0.000 0.794 53 K CB 2.742 35.238 32.500 -0.006 0.000 1.181 53 K HN 0.368 nan 8.250 nan 0.000 0.425 54 K N 4.627 125.054 120.400 0.045 0.000 2.266 54 K HA 0.266 4.587 4.320 0.001 0.000 0.274 54 K C -0.870 175.779 176.600 0.081 0.000 1.090 54 K CA -0.310 56.032 56.287 0.090 0.000 0.925 54 K CB 0.296 32.812 32.500 0.026 0.000 1.225 54 K HN 0.581 nan 8.250 nan 0.000 0.458 55 I N 3.985 124.619 120.570 0.108 0.000 2.321 55 I HA 0.137 4.308 4.170 0.001 0.000 0.291 55 I C -0.215 175.974 176.117 0.119 0.000 0.998 55 I CA -0.598 60.742 61.300 0.066 0.000 1.227 55 I CB 1.890 39.893 38.000 0.005 0.000 1.368 55 I HN 0.517 nan 8.210 nan 0.000 0.466 56 T N 5.964 120.573 114.554 0.092 0.000 2.770 56 T HA 0.668 5.018 4.350 0.001 0.000 0.283 56 T C -0.043 174.699 174.700 0.069 0.000 0.988 56 T CA -0.472 61.697 62.100 0.114 0.000 0.957 56 T CB 1.515 70.434 68.868 0.086 0.000 0.930 56 T HN 0.702 nan 8.240 nan 0.000 0.443 57 A N 3.405 126.266 122.820 0.067 0.000 2.387 57 A HA 0.847 5.168 4.320 0.001 0.000 0.298 57 A C -0.556 177.054 177.584 0.044 0.000 1.165 57 A CA -1.001 51.063 52.037 0.044 0.000 0.814 57 A CB 1.271 20.290 19.000 0.031 0.000 1.357 57 A HN 0.824 nan 8.150 nan 0.000 0.443 58 N N -0.969 117.752 118.700 0.035 0.000 2.454 58 N HA 0.503 5.244 4.740 0.001 0.000 0.291 58 N C -0.983 174.544 175.510 0.028 0.000 1.079 58 N CA 0.367 53.436 53.050 0.032 0.000 0.893 58 N CB 1.502 40.007 38.487 0.029 0.000 1.512 58 N HN 0.802 nan 8.380 nan 0.000 0.497 59 E N 2.124 122.339 120.200 0.025 0.000 2.437 59 E HA 0.552 4.902 4.350 0.001 0.000 0.238 59 E C 0.786 177.398 176.600 0.020 0.000 0.969 59 E CA -0.213 56.201 56.400 0.023 0.000 0.759 59 E CB 0.696 30.410 29.700 0.022 0.000 1.283 59 E HN 1.045 nan 8.360 nan 0.000 0.416 60 G N -0.065 108.746 108.800 0.019 0.000 3.662 60 G HA2 -0.015 3.946 3.960 0.001 0.000 0.251 60 G HA3 -0.015 3.946 3.960 0.001 0.000 0.251 60 G C 0.932 175.841 174.900 0.016 0.000 1.815 60 G CA 1.279 46.389 45.100 0.016 0.000 1.373 60 G HN 1.552 nan 8.290 nan 0.000 0.571 61 D N -0.537 119.873 120.400 0.016 0.000 2.345 61 D HA 0.682 5.322 4.640 0.001 0.000 0.290 61 D C 0.983 177.295 176.300 0.019 0.000 1.107 61 D CA 1.603 55.612 54.000 0.016 0.000 0.836 61 D CB -0.218 40.590 40.800 0.014 0.000 1.406 61 D HN 1.473 nan 8.370 nan 0.000 0.532 62 K N 0.742 121.155 120.400 0.020 0.000 2.322 62 K HA 0.619 4.940 4.320 0.001 0.000 0.283 62 K C 0.230 176.849 176.600 0.031 0.000 1.042 62 K CA 0.035 56.337 56.287 0.024 0.000 0.958 62 K CB 0.359 32.872 32.500 0.021 0.000 0.984 62 K HN 0.285 nan 8.250 nan 0.000 0.473 63 T N 1.421 115.999 114.554 0.041 0.000 2.902 63 T HA 0.707 5.057 4.350 0.001 0.000 0.283 63 T C -0.029 174.717 174.700 0.076 0.000 1.009 63 T CA 0.056 62.188 62.100 0.055 0.000 1.051 63 T CB 1.130 70.031 68.868 0.056 0.000 0.999 63 T HN 1.030 nan 8.240 nan 0.000 0.474 64 S N 1.311 117.068 115.700 0.095 0.000 2.643 64 S HA 0.863 5.333 4.470 0.001 0.000 0.270 64 S C -1.517 173.188 174.600 0.175 0.000 1.166 64 S CA -1.120 57.147 58.200 0.111 0.000 0.815 64 S CB 1.398 64.603 63.200 0.008 0.000 1.139 64 S HN 0.836 nan 8.310 nan 0.000 0.472 65 F N -0.511 119.441 119.950 0.003 0.000 2.662 65 F HA 0.890 5.418 4.527 0.001 0.000 0.312 65 F C -1.325 174.475 175.800 0.001 0.000 1.113 65 F CA -1.040 56.959 58.000 -0.001 0.000 0.951 65 F CB 1.361 40.360 39.000 -0.002 0.000 1.344 65 F HN 0.828 nan 8.300 nan 0.000 0.462 66 V N 0.374 120.217 119.914 -0.118 0.000 2.925 66 V HA 0.648 4.769 4.120 0.001 0.000 0.311 66 V C -1.392 174.745 176.094 0.072 0.000 1.104 66 V CA -1.151 61.041 62.300 -0.179 0.000 0.954 66 V CB 1.718 33.476 31.823 -0.108 0.000 1.022 66 V HN 1.029 nan 8.190 nan 0.000 0.427 67 L N 3.053 124.315 121.223 0.065 0.000 2.257 67 L HA 0.556 4.897 4.340 0.001 0.000 0.290 67 L C 0.092 176.995 176.870 0.056 0.000 1.044 67 L CA -0.021 54.884 54.840 0.109 0.000 0.810 67 L CB 1.384 43.515 42.059 0.120 0.000 1.193 67 L HN 0.836 nan 8.230 nan 0.000 0.425 68 Q N 4.396 124.225 119.800 0.049 0.000 2.245 68 Q HA 0.388 4.729 4.340 0.001 0.000 0.256 68 Q C -1.028 175.001 176.000 0.048 0.000 0.942 68 Q CA -0.693 55.140 55.803 0.050 0.000 0.896 68 Q CB 2.090 30.829 28.738 0.003 0.000 1.272 68 Q HN 0.433 nan 8.270 nan 0.000 0.442 69 K N 2.618 123.060 120.400 0.069 0.000 2.397 69 K HA 0.391 4.712 4.320 0.001 0.000 0.253 69 K C -1.470 175.162 176.600 0.052 0.000 0.932 69 K CA -0.679 55.635 56.287 0.046 0.000 0.795 69 K CB 1.739 34.255 32.500 0.027 0.000 1.159 69 K HN 0.428 nan 8.250 nan 0.000 0.424 70 V N 4.943 124.870 119.914 0.021 0.000 2.427 70 V HA 0.035 4.156 4.120 0.001 0.000 0.268 70 V C 0.315 176.391 176.094 -0.031 0.000 1.046 70 V CA -0.049 62.237 62.300 -0.023 0.000 0.970 70 V CB 1.058 32.884 31.823 0.005 0.000 1.001 70 V HN 0.882 nan 8.190 nan 0.000 0.476 71 D N 3.433 123.797 120.400 -0.061 0.000 2.262 71 D HA 0.317 4.958 4.640 0.001 0.000 0.212 71 D C 0.669 176.949 176.300 -0.033 0.000 0.964 71 D CA 1.122 55.097 54.000 -0.041 0.000 0.875 71 D CB 0.839 41.613 40.800 -0.044 0.000 0.996 71 D HN 0.658 nan 8.370 nan 0.000 0.497 72 A N 0.132 122.918 122.820 -0.057 0.000 2.594 72 A HA 0.628 4.949 4.320 0.001 0.000 0.296 72 A C -1.643 175.965 177.584 0.040 0.000 1.061 72 A CA -0.600 51.438 52.037 0.001 0.000 0.689 72 A CB 1.127 20.137 19.000 0.017 0.000 1.280 72 A HN 0.021 nan 8.150 nan 0.000 0.406 73 I N 1.407 122.051 120.570 0.124 0.000 2.534 73 I HA 0.438 4.609 4.170 0.001 0.000 0.288 73 I C -1.418 174.819 176.117 0.200 0.000 1.077 73 I CA -0.372 61.078 61.300 0.249 0.000 1.051 73 I CB 2.463 40.646 38.000 0.304 0.000 1.234 73 I HN 0.644 nan 8.210 nan 0.000 0.425 74 D N 5.486 126.021 120.400 0.225 0.000 2.405 74 D HA 0.180 4.821 4.640 0.001 0.000 0.264 74 D C 0.691 177.044 176.300 0.089 0.000 1.240 74 D CA -0.233 53.845 54.000 0.131 0.000 0.893 74 D CB 0.906 41.760 40.800 0.090 0.000 1.198 74 D HN 0.482 nan 8.370 nan 0.000 0.514 75 E N 1.272 121.533 120.200 0.101 0.000 2.153 75 E HA -0.148 4.203 4.350 0.001 0.000 0.194 75 E C 1.797 178.324 176.600 -0.121 0.000 0.988 75 E CA 0.875 57.260 56.400 -0.026 0.000 0.811 75 E CB 0.198 29.967 29.700 0.115 0.000 0.746 75 E HN 0.550 nan 8.360 nan 0.000 0.466 76 A N 1.892 124.689 122.820 -0.039 0.000 1.986 76 A HA -0.187 4.134 4.320 0.001 0.000 0.220 76 A C 1.617 179.158 177.584 -0.072 0.000 1.171 76 A CA 1.394 53.407 52.037 -0.040 0.000 0.640 76 A CB -0.138 18.857 19.000 -0.008 0.000 0.811 76 A HN 0.152 nan 8.150 nan 0.000 0.451 77 N N -0.736 117.911 118.700 -0.089 0.000 2.238 77 N HA 0.281 5.022 4.740 0.001 0.000 0.235 77 N C -0.370 175.039 175.510 -0.168 0.000 1.209 77 N CA 0.007 53.003 53.050 -0.091 0.000 0.879 77 N CB 0.652 39.122 38.487 -0.028 0.000 1.136 77 N HN 0.383 nan 8.380 nan 0.000 0.517 78 L N 0.134 121.109 121.223 -0.414 0.000 3.660 78 L HA -0.204 4.136 4.340 0.001 0.000 0.440 78 L C 0.430 177.191 176.870 -0.183 0.000 1.262 78 L CA 0.451 54.762 54.840 -0.882 0.000 0.837 78 L CB -2.180 39.556 42.059 -0.539 0.000 1.689 78 L HN 0.172 nan 8.230 nan 0.000 0.890 79 G N -0.553 108.289 108.800 0.071 0.000 2.388 79 G HA2 0.553 4.514 3.960 0.001 0.000 0.330 79 G HA3 0.553 4.514 3.960 0.001 0.000 0.330 79 G C -1.713 173.502 174.900 0.526 0.000 1.142 79 G CA -0.327 44.948 45.100 0.292 0.000 0.908 79 G HN 0.134 nan 8.290 nan 0.000 0.473 80 Y N 1.282 121.774 120.300 0.321 0.000 2.401 80 Y HA 0.437 4.987 4.550 0.001 0.000 0.330 80 Y C -1.580 174.478 175.900 0.263 0.000 1.071 80 Y CA -1.220 57.049 58.100 0.281 0.000 1.049 80 Y CB 2.224 40.827 38.460 0.239 0.000 1.239 80 Y HN 0.467 nan 8.280 nan 0.000 0.437 81 D N 5.958 126.251 120.400 -0.178 0.000 2.629 81 D HA 0.377 5.018 4.640 0.001 0.000 0.250 81 D C -1.243 174.937 176.300 -0.201 0.000 1.126 81 D CA 0.055 53.978 54.000 -0.128 0.000 0.852 81 D CB 1.789 42.558 40.800 -0.052 0.000 1.335 81 D HN 0.499 nan 8.370 nan 0.000 0.518 82 Y N -1.235 118.942 120.300 -0.204 0.000 2.677 82 Y HA 0.767 5.318 4.550 0.001 0.000 0.334 82 Y C -0.804 175.123 175.900 0.044 0.000 1.154 82 Y CA -1.208 56.796 58.100 -0.160 0.000 1.070 82 Y CB 1.218 39.536 38.460 -0.237 0.000 1.294 82 Y HN 0.262 nan 8.280 nan 0.000 0.475 83 S N 0.153 115.933 115.700 0.134 0.000 2.550 83 S HA 0.689 5.160 4.470 0.001 0.000 0.270 83 S C -1.588 173.097 174.600 0.141 0.000 1.145 83 S CA -0.903 57.357 58.200 0.099 0.000 0.852 83 S CB 1.316 64.501 63.200 -0.025 0.000 1.119 83 S HN 0.750 nan 8.310 nan 0.000 0.465 84 I N 2.677 123.326 120.570 0.132 0.000 2.312 84 I HA 0.260 4.431 4.170 0.001 0.000 0.291 84 I C 0.969 177.094 176.117 0.014 0.000 1.031 84 I CA -0.652 60.697 61.300 0.081 0.000 1.293 84 I CB 1.597 39.651 38.000 0.091 0.000 1.403 84 I HN 0.717 nan 8.210 nan 0.000 0.484 85 V N 2.555 122.473 119.914 0.006 0.000 3.578 85 V HA 0.672 4.793 4.120 0.001 0.000 0.290 85 V C 0.616 176.703 176.094 -0.012 0.000 1.376 85 V CA 0.329 62.620 62.300 -0.014 0.000 1.083 85 V CB -0.316 31.500 31.823 -0.011 0.000 0.911 85 V HN 0.837 nan 8.190 nan 0.000 0.433 86 G N -1.773 107.015 108.800 -0.019 0.000 2.342 86 G HA2 0.642 4.603 3.960 0.001 0.000 0.297 86 G HA3 0.642 4.603 3.960 0.001 0.000 0.297 86 G C -0.284 174.536 174.900 -0.133 0.000 1.313 86 G CA 0.104 45.184 45.100 -0.034 0.000 0.830 86 G HN 1.635 nan 8.290 nan 0.000 0.506 87 G N -2.213 106.453 108.800 -0.223 0.000 2.587 87 G HA2 0.393 4.353 3.960 0.001 0.000 0.686 87 G HA3 0.393 4.353 3.960 0.001 0.000 0.686 87 G C 0.845 175.337 174.900 -0.680 0.000 1.236 87 G CA 0.551 45.157 45.100 -0.824 0.000 0.820 87 G HN 2.142 nan 8.290 nan 0.000 0.645 88 T N -1.687 112.325 114.554 -0.904 0.000 2.962 88 T HA 0.141 4.491 4.350 0.001 0.000 0.270 88 T C 2.376 176.907 174.700 -0.281 0.000 1.088 88 T CA 1.927 63.816 62.100 -0.353 0.000 1.127 88 T CB -0.021 68.770 68.868 -0.127 0.000 0.883 88 T HN 1.852 nan 8.240 nan 0.000 0.493 89 G N 0.635 109.200 108.800 -0.392 0.000 2.848 89 G HA2 0.270 4.231 3.960 0.001 0.000 0.208 89 G HA3 0.270 4.231 3.960 0.001 0.000 0.208 89 G C 0.282 175.099 174.900 -0.138 0.000 1.152 89 G CA -0.247 44.730 45.100 -0.204 0.000 0.789 89 G HN 0.531 nan 8.290 nan 0.000 0.531 90 L N 1.272 122.400 121.223 -0.159 0.000 2.275 90 L HA 0.531 4.872 4.340 0.001 0.000 0.288 90 L C -2.263 174.573 176.870 -0.056 0.000 1.046 90 L CA -2.385 52.403 54.840 -0.087 0.000 0.805 90 L CB 1.371 43.376 42.059 -0.089 0.000 1.193 90 L HN -0.218 nan 8.230 nan 0.000 0.426 91 P HA 0.018 nan 4.420 nan 0.000 0.264 91 P C 0.061 177.357 177.300 -0.007 0.000 1.183 91 P CA 0.223 63.318 63.100 -0.008 0.000 0.763 91 P CB 0.542 32.250 31.700 0.014 0.000 0.807 92 E N 1.055 121.249 120.200 -0.009 0.000 2.273 92 E HA -0.196 4.155 4.350 0.001 0.000 0.198 92 E C 1.644 178.248 176.600 0.006 0.000 1.002 92 E CA 1.747 58.144 56.400 -0.004 0.000 0.828 92 E CB -0.181 29.517 29.700 -0.004 0.000 0.747 92 E HN 0.510 nan 8.360 nan 0.000 0.491 93 S N -0.273 115.431 115.700 0.007 0.000 2.489 93 S HA 0.023 4.493 4.470 0.001 0.000 0.228 93 S C 0.749 175.370 174.600 0.035 0.000 0.995 93 S CA 0.072 58.279 58.200 0.012 0.000 0.934 93 S CB -0.045 63.149 63.200 -0.010 0.000 0.771 93 S HN 0.042 nan 8.310 nan 0.000 0.522 94 L N 1.308 122.557 121.223 0.043 0.000 2.325 94 L HA 0.527 4.868 4.340 0.001 0.000 0.279 94 L C 1.398 178.302 176.870 0.058 0.000 1.054 94 L CA -0.470 54.414 54.840 0.073 0.000 0.804 94 L CB 1.403 43.511 42.059 0.081 0.000 1.200 94 L HN 0.082 nan 8.230 nan 0.000 0.436 95 E N 2.123 122.374 120.200 0.084 0.000 2.216 95 E HA 0.077 4.428 4.350 0.001 0.000 0.192 95 E C -0.051 176.564 176.600 0.026 0.000 0.973 95 E CA 0.796 57.230 56.400 0.057 0.000 0.851 95 E CB 0.585 30.334 29.700 0.081 0.000 0.804 95 E HN 0.495 nan 8.360 nan 0.000 0.477 96 K N -0.588 119.839 120.400 0.046 0.000 2.598 96 K HA 0.326 4.647 4.320 0.001 0.000 0.271 96 K C -2.196 174.403 176.600 -0.001 0.000 0.947 96 K CA -0.828 55.445 56.287 -0.022 0.000 0.854 96 K CB 0.894 33.304 32.500 -0.149 0.000 1.401 96 K HN 0.048 nan 8.250 nan 0.000 0.415 97 L N 2.439 123.615 121.223 -0.079 0.000 2.372 97 L HA 0.532 4.872 4.340 0.001 0.000 0.274 97 L C -1.474 175.239 176.870 -0.262 0.000 0.988 97 L CA 0.153 54.850 54.840 -0.238 0.000 0.833 97 L CB 1.787 43.647 42.059 -0.331 0.000 1.236 97 L HN 0.594 nan 8.230 nan 0.000 0.410 98 S N 4.373 119.882 115.700 -0.319 0.000 2.549 98 S HA 0.763 5.234 4.470 0.001 0.000 0.297 98 S C -0.963 173.313 174.600 -0.540 0.000 1.115 98 S CA -0.239 57.798 58.200 -0.271 0.000 1.059 98 S CB 1.030 64.162 63.200 -0.113 0.000 1.046 98 S HN 0.389 nan 8.310 nan 0.000 0.506 99 F N 1.137 120.804 119.950 -0.472 0.000 2.520 99 F HA 0.426 4.953 4.527 0.001 0.000 0.322 99 F C 0.356 175.953 175.800 -0.339 0.000 1.103 99 F CA -0.736 56.971 58.000 -0.488 0.000 0.926 99 F CB 1.602 40.058 39.000 -0.907 0.000 1.154 99 F HN 0.470 nan 8.300 nan 0.000 0.453 100 E N 1.738 121.943 120.200 0.008 0.000 2.186 100 E HA 0.392 4.743 4.350 0.001 0.000 0.255 100 E C -0.746 175.926 176.600 0.119 0.000 0.881 100 E CA -0.667 55.759 56.400 0.044 0.000 0.752 100 E CB 1.854 31.567 29.700 0.022 0.000 1.176 100 E HN 0.642 nan 8.360 nan 0.000 0.421 101 T N 0.665 115.333 114.554 0.190 0.000 2.932 101 T HA 0.650 5.001 4.350 0.001 0.000 0.289 101 T C -0.426 174.426 174.700 0.253 0.000 1.039 101 T CA -0.883 61.366 62.100 0.249 0.000 1.024 101 T CB 2.188 71.275 68.868 0.364 0.000 1.090 101 T HN 0.326 nan 8.240 nan 0.000 0.496 102 K N 1.324 121.859 120.400 0.226 0.000 2.557 102 K HA 0.557 4.878 4.320 0.001 0.000 0.257 102 K C -2.104 174.606 176.600 0.184 0.000 0.933 102 K CA -0.826 55.580 56.287 0.198 0.000 0.820 102 K CB 2.426 35.001 32.500 0.125 0.000 1.330 102 K HN 0.571 nan 8.250 nan 0.000 0.432 103 V N 4.236 124.259 119.914 0.182 0.000 2.417 103 V HA 0.491 4.611 4.120 0.001 0.000 0.291 103 V C -0.288 175.857 176.094 0.083 0.000 1.024 103 V CA -0.735 61.663 62.300 0.163 0.000 0.861 103 V CB 1.319 33.282 31.823 0.233 0.000 0.985 103 V HN 0.557 nan 8.190 nan 0.000 0.436 104 V N 2.040 121.998 119.914 0.073 0.000 2.864 104 V HA 0.992 5.113 4.120 0.001 0.000 0.314 104 V C 0.255 176.376 176.094 0.046 0.000 1.073 104 V CA -1.038 61.289 62.300 0.044 0.000 0.956 104 V CB 1.731 33.576 31.823 0.037 0.000 1.023 104 V HN 1.009 nan 8.190 nan 0.000 0.435 105 A N 2.152 124.991 122.820 0.032 0.000 2.425 105 A HA 0.732 5.053 4.320 0.001 0.000 0.249 105 A C 0.707 178.309 177.584 0.031 0.000 1.084 105 A CA 0.391 52.448 52.037 0.032 0.000 0.781 105 A CB 0.003 19.016 19.000 0.023 0.000 1.019 105 A HN 1.885 nan 8.150 nan 0.000 0.490 106 G N -0.586 108.234 108.800 0.034 0.000 2.477 106 G HA2 0.511 4.472 3.960 0.001 0.000 0.304 106 G HA3 0.511 4.472 3.960 0.001 0.000 0.304 106 G C 0.998 175.912 174.900 0.024 0.000 1.175 106 G CA 0.288 45.406 45.100 0.030 0.000 0.907 106 G HN 1.169 nan 8.290 nan 0.000 0.509 107 S N -0.440 115.272 115.700 0.020 0.000 2.406 107 S HA 0.094 4.564 4.470 0.001 0.000 0.228 107 S C 2.006 176.616 174.600 0.016 0.000 1.020 107 S CA 1.573 59.783 58.200 0.017 0.000 0.965 107 S CB -0.115 63.094 63.200 0.015 0.000 0.798 107 S HN 1.012 nan 8.310 nan 0.000 0.488 108 G N -0.473 108.337 108.800 0.018 0.000 3.262 108 G HA2 0.435 4.395 3.960 0.001 0.000 0.228 108 G HA3 0.435 4.395 3.960 0.001 0.000 0.228 108 G C 1.096 176.007 174.900 0.017 0.000 1.197 108 G CA 0.324 45.434 45.100 0.016 0.000 0.819 108 G HN 1.457 nan 8.290 nan 0.000 0.531 109 G N -1.133 107.678 108.800 0.019 0.000 2.284 109 G HA2 -0.142 3.819 3.960 0.001 0.000 0.230 109 G HA3 -0.142 3.819 3.960 0.001 0.000 0.230 109 G C 1.071 175.985 174.900 0.024 0.000 1.021 109 G CA 0.320 45.432 45.100 0.019 0.000 0.619 109 G HN 1.014 nan 8.290 nan 0.000 0.510 110 G N 0.154 108.970 108.800 0.027 0.000 2.608 110 G HA2 0.647 4.608 3.960 0.001 0.000 0.212 110 G HA3 0.647 4.608 3.960 0.001 0.000 0.212 110 G C 0.491 175.418 174.900 0.044 0.000 1.572 110 G CA 1.499 46.620 45.100 0.035 0.000 1.064 110 G HN 1.938 nan 8.290 nan 0.000 0.556 111 S N -2.137 113.599 115.700 0.060 0.000 2.625 111 S HA 0.675 5.145 4.470 0.001 0.000 0.271 111 S C -1.173 173.478 174.600 0.086 0.000 1.161 111 S CA -0.846 57.398 58.200 0.073 0.000 0.820 111 S CB 1.722 64.976 63.200 0.090 0.000 1.137 111 S HN 0.525 nan 8.310 nan 0.000 0.470 112 I N 1.610 122.229 120.570 0.082 0.000 2.466 112 I HA 0.474 4.645 4.170 0.001 0.000 0.289 112 I C -0.350 175.816 176.117 0.082 0.000 1.026 112 I CA -0.523 60.818 61.300 0.068 0.000 1.078 112 I CB 2.172 40.199 38.000 0.044 0.000 1.249 112 I HN 0.707 nan 8.210 nan 0.000 0.429 113 S N 6.510 122.244 115.700 0.058 0.000 2.422 113 S HA 0.423 4.893 4.470 0.001 0.000 0.298 113 S C -0.469 174.131 174.600 0.001 0.000 1.118 113 S CA -0.606 57.632 58.200 0.063 0.000 1.083 113 S CB 0.192 63.412 63.200 0.033 0.000 0.971 113 S HN 0.462 nan 8.310 nan 0.000 0.478 114 K N 3.420 123.856 120.400 0.060 0.000 2.213 114 K HA 0.632 4.953 4.320 0.001 0.000 0.270 114 K C -1.217 175.435 176.600 0.087 0.000 1.002 114 K CA -0.731 55.588 56.287 0.054 0.000 0.868 114 K CB 1.781 34.317 32.500 0.059 0.000 1.093 114 K HN 0.404 nan 8.250 nan 0.000 0.454 115 V N 2.067 122.027 119.914 0.077 0.000 2.638 115 V HA 0.344 4.465 4.120 0.001 0.000 0.306 115 V C -0.626 175.528 176.094 0.100 0.000 1.052 115 V CA -0.812 61.559 62.300 0.118 0.000 0.885 115 V CB 2.235 34.149 31.823 0.151 0.000 0.999 115 V HN 0.754 nan 8.190 nan 0.000 0.424 116 T N 5.707 120.312 114.554 0.085 0.000 2.847 116 T HA 0.635 4.985 4.350 0.001 0.000 0.291 116 T C -0.698 173.989 174.700 -0.021 0.000 0.998 116 T CA -0.319 61.812 62.100 0.052 0.000 0.967 116 T CB 0.980 69.867 68.868 0.031 0.000 0.954 116 T HN 0.263 nan 8.240 nan 0.000 0.441 117 L N 3.675 124.884 121.223 -0.023 0.000 2.307 117 L HA 0.508 4.849 4.340 0.001 0.000 0.282 117 L C 0.403 177.225 176.870 -0.079 0.000 1.051 117 L CA -0.093 54.587 54.840 -0.266 0.000 0.804 117 L CB 0.862 42.743 42.059 -0.298 0.000 1.197 117 L HN 0.392 nan 8.230 nan 0.000 0.431 118 K N 3.735 124.001 120.400 -0.223 0.000 2.483 118 K HA 0.438 4.759 4.320 0.001 0.000 0.256 118 K C -1.393 175.198 176.600 -0.016 0.000 0.961 118 K CA -0.464 55.811 56.287 -0.021 0.000 0.873 118 K CB 1.141 33.626 32.500 -0.025 0.000 1.107 118 K HN 0.188 nan 8.250 nan 0.000 0.432 119 F N 2.333 122.314 119.950 0.052 0.000 2.421 119 F HA 0.197 4.724 4.527 0.001 0.000 0.358 119 F C 0.596 176.469 175.800 0.122 0.000 1.115 119 F CA -0.469 57.590 58.000 0.098 0.000 1.160 119 F CB 0.435 39.499 39.000 0.107 0.000 1.123 119 F HN 0.412 nan 8.300 nan 0.000 0.508 120 H N 0.433 119.616 119.070 0.188 0.000 2.517 120 H HA 0.458 5.015 4.556 0.001 0.000 0.317 120 H C 0.292 175.719 175.328 0.164 0.000 1.080 120 H CA -0.450 55.691 56.048 0.154 0.000 1.301 120 H CB 1.098 30.895 29.762 0.058 0.000 1.425 120 H HN 0.637 nan 8.280 nan 0.000 0.471 121 T N -0.591 114.127 114.554 0.273 0.000 2.950 121 T HA 0.534 4.884 4.350 0.001 0.000 0.288 121 T C 1.421 176.211 174.700 0.150 0.000 1.035 121 T CA -0.412 61.813 62.100 0.210 0.000 1.028 121 T CB 1.523 70.547 68.868 0.260 0.000 1.109 121 T HN 0.584 nan 8.240 nan 0.000 0.514 122 K N 1.063 121.528 120.400 0.108 0.000 1.970 122 K HA 0.219 4.540 4.320 0.001 0.000 0.225 122 K C 1.730 178.375 176.600 0.074 0.000 1.045 122 K CA 1.772 58.105 56.287 0.077 0.000 1.002 122 K CB -1.663 30.870 32.500 0.056 0.000 0.743 122 K HN 1.008 nan 8.250 nan 0.000 0.445 123 G N -0.810 108.032 108.800 0.070 0.000 3.374 123 G HA2 0.307 4.268 3.960 0.001 0.000 0.200 123 G HA3 0.307 4.268 3.960 0.001 0.000 0.200 123 G C 0.055 174.996 174.900 0.069 0.000 1.801 123 G CA 0.623 45.758 45.100 0.057 0.000 0.842 123 G HN 0.442 nan 8.290 nan 0.000 0.688 124 D N 0.855 121.292 120.400 0.060 0.000 2.479 124 D HA 0.362 5.002 4.640 0.001 0.000 0.218 124 D C 0.909 177.270 176.300 0.102 0.000 1.177 124 D CA -0.082 53.956 54.000 0.063 0.000 0.830 124 D CB 0.889 41.703 40.800 0.023 0.000 1.014 124 D HN 0.373 nan 8.370 nan 0.000 0.503 125 A N 2.773 125.657 122.820 0.106 0.000 2.477 125 A HA 0.352 4.673 4.320 0.001 0.000 0.246 125 A C -1.890 175.788 177.584 0.157 0.000 1.078 125 A CA -0.733 51.360 52.037 0.094 0.000 0.770 125 A CB -0.020 19.012 19.000 0.053 0.000 1.011 125 A HN -0.043 nan 8.150 nan 0.000 0.494 126 P HA 0.177 nan 4.420 nan 0.000 0.272 126 P C -0.579 176.630 177.300 -0.152 0.000 1.223 126 P CA -0.354 62.828 63.100 0.135 0.000 0.784 126 P CB 0.601 32.356 31.700 0.092 0.000 0.923 127 L N 2.524 123.395 121.223 -0.588 0.000 2.313 127 L HA 0.185 4.526 4.340 0.001 0.000 0.282 127 L C 0.515 177.143 176.870 -0.405 0.000 1.092 127 L CA 0.108 54.499 54.840 -0.749 0.000 0.831 127 L CB 0.182 41.379 42.059 -1.436 0.000 1.159 127 L HN 0.464 nan 8.230 nan 0.000 0.442 128 S N 2.039 117.571 115.700 -0.281 0.000 2.562 128 S HA 0.097 4.568 4.470 0.001 0.000 0.281 128 S C 0.664 175.123 174.600 -0.236 0.000 1.333 128 S CA -0.439 57.645 58.200 -0.194 0.000 1.052 128 S CB 0.693 63.815 63.200 -0.131 0.000 0.884 128 S HN 0.716 nan 8.310 nan 0.000 0.506 129 D N 2.203 122.492 120.400 -0.185 0.000 2.263 129 D HA 0.005 4.645 4.640 0.001 0.000 0.208 129 D C 2.080 178.270 176.300 -0.184 0.000 0.971 129 D CA 1.455 55.333 54.000 -0.205 0.000 0.867 129 D CB -0.622 40.095 40.800 -0.139 0.000 0.929 129 D HN 0.711 nan 8.370 nan 0.000 0.492 130 A N 0.384 123.123 122.820 -0.134 0.000 1.855 130 A HA -0.134 4.187 4.320 0.001 0.000 0.215 130 A C 2.462 179.992 177.584 -0.090 0.000 1.191 130 A CA 1.202 53.183 52.037 -0.094 0.000 0.613 130 A CB -0.767 18.193 19.000 -0.067 0.000 0.829 130 A HN 0.146 nan 8.150 nan 0.000 0.442 131 V N 0.164 120.017 119.914 -0.102 0.000 2.427 131 V HA -0.228 3.893 4.120 0.001 0.000 0.248 131 V C 2.643 178.712 176.094 -0.040 0.000 1.051 131 V CA 2.163 64.433 62.300 -0.050 0.000 1.048 131 V CB -0.852 30.942 31.823 -0.047 0.000 0.666 131 V HN 0.623 nan 8.190 nan 0.000 0.456 132 R N 0.205 120.550 120.500 -0.257 0.000 2.070 132 R HA -0.189 4.152 4.340 0.001 0.000 0.233 132 R C 2.033 178.208 176.300 -0.208 0.000 1.137 132 R CA 2.168 57.983 56.100 -0.475 0.000 0.945 132 R CB -0.347 29.470 30.300 -0.805 0.000 0.845 132 R HN 0.485 nan 8.270 nan 0.000 0.430 133 D N 0.462 120.752 120.400 -0.184 0.000 2.178 133 D HA -0.118 4.522 4.640 0.001 0.000 0.202 133 D C 1.415 177.702 176.300 -0.021 0.000 0.974 133 D CA 1.001 54.938 54.000 -0.106 0.000 0.841 133 D CB -0.266 40.474 40.800 -0.100 0.000 0.953 133 D HN 0.280 nan 8.370 nan 0.000 0.478 134 D N 0.608 121.008 120.400 0.000 0.000 2.123 134 D HA -0.051 4.590 4.640 0.001 0.000 0.200 134 D C 2.050 178.393 176.300 0.072 0.000 0.976 134 D CA 0.989 55.008 54.000 0.032 0.000 0.831 134 D CB -0.188 40.627 40.800 0.025 0.000 0.974 134 D HN 0.112 nan 8.370 nan 0.000 0.469 135 A N 0.810 123.697 122.820 0.111 0.000 1.902 135 A HA -0.121 4.200 4.320 0.001 0.000 0.217 135 A C 2.386 180.064 177.584 0.157 0.000 1.181 135 A CA 0.921 53.044 52.037 0.144 0.000 0.623 135 A CB -0.746 18.363 19.000 0.183 0.000 0.818 135 A HN 0.183 nan 8.150 nan 0.000 0.443 136 L N -0.959 120.344 121.223 0.134 0.000 2.056 136 L HA -0.143 4.198 4.340 0.001 0.000 0.207 136 L C 3.090 180.026 176.870 0.109 0.000 1.078 136 L CA 0.994 55.903 54.840 0.115 0.000 0.749 136 L CB -0.482 41.602 42.059 0.041 0.000 0.901 136 L HN 0.424 nan 8.230 nan 0.000 0.433 137 A N 0.078 122.947 122.820 0.081 0.000 1.898 137 A HA -0.204 4.117 4.320 0.001 0.000 0.216 137 A C 2.309 179.959 177.584 0.111 0.000 1.181 137 A CA 1.579 53.663 52.037 0.080 0.000 0.620 137 A CB -0.312 18.720 19.000 0.053 0.000 0.819 137 A HN 0.299 nan 8.150 nan 0.000 0.442 138 K N -0.720 119.750 120.400 0.116 0.000 2.097 138 K HA -0.069 4.251 4.320 0.001 0.000 0.205 138 K C 2.100 178.808 176.600 0.179 0.000 1.050 138 K CA 0.980 57.344 56.287 0.128 0.000 0.938 138 K CB -0.369 32.192 32.500 0.102 0.000 0.718 138 K HN 0.467 nan 8.250 nan 0.000 0.442 139 G N 1.130 110.053 108.800 0.204 0.000 2.404 139 G HA2 -0.246 3.715 3.960 0.001 0.000 0.215 139 G HA3 -0.246 3.715 3.960 0.001 0.000 0.215 139 G C 1.612 176.690 174.900 0.296 0.000 1.174 139 G CA 0.872 46.127 45.100 0.258 0.000 0.780 139 G HN 0.344 nan 8.290 nan 0.000 0.537 140 A N 0.728 123.681 122.820 0.222 0.000 1.969 140 A HA 0.214 4.535 4.320 0.001 0.000 0.218 140 A C 2.633 180.366 177.584 0.248 0.000 1.169 140 A CA 1.951 54.112 52.037 0.207 0.000 0.635 140 A CB -0.832 18.240 19.000 0.120 0.000 0.810 140 A HN 0.485 nan 8.150 nan 0.000 0.445 141 G N -1.220 107.705 108.800 0.208 0.000 2.404 141 G HA2 -0.186 3.775 3.960 0.001 0.000 0.215 141 G HA3 -0.186 3.775 3.960 0.001 0.000 0.215 141 G C 1.475 176.493 174.900 0.197 0.000 1.174 141 G CA 1.012 46.216 45.100 0.173 0.000 0.780 141 G HN 0.509 nan 8.290 nan 0.000 0.537 142 F N 0.567 120.569 119.950 0.088 0.000 2.126 142 F HA -0.036 4.492 4.527 0.002 0.000 0.299 142 F C 2.184 178.021 175.800 0.062 0.000 1.096 142 F CA 1.669 59.698 58.000 0.048 0.000 1.255 142 F CB -0.205 38.814 39.000 0.030 0.000 0.997 142 F HN 0.142 nan 8.300 nan 0.000 0.479 143 F N 1.616 121.606 119.950 0.068 0.000 2.069 143 F HA -0.233 4.294 4.527 0.000 0.000 0.298 143 F C 2.320 178.057 175.800 -0.105 0.000 1.113 143 F CA 1.909 59.888 58.000 -0.035 0.000 1.214 143 F CB -0.549 38.498 39.000 0.078 0.000 0.978 143 F HN -0.238 nan 8.300 nan 0.000 0.474 144 K N 0.674 121.125 120.400 0.085 0.000 2.103 144 K HA -0.136 4.185 4.320 0.001 0.000 0.207 144 K C 2.255 178.760 176.600 -0.158 0.000 1.048 144 K CA 1.185 57.458 56.287 -0.025 0.000 0.930 144 K CB -1.051 31.510 32.500 0.102 0.000 0.716 144 K HN 0.430 nan 8.250 nan 0.000 0.444 145 A N 1.580 124.298 122.820 -0.169 0.000 1.855 145 A HA -0.129 4.192 4.320 0.001 0.000 0.215 145 A C 2.140 179.553 177.584 -0.286 0.000 1.191 145 A CA 1.108 53.031 52.037 -0.189 0.000 0.613 145 A CB -0.371 18.524 19.000 -0.174 0.000 0.829 145 A HN 0.099 nan 8.150 nan 0.000 0.442 146 I N 0.157 120.428 120.570 -0.498 0.000 2.163 146 I HA -0.234 3.937 4.170 0.001 0.000 0.243 146 I C 2.469 178.354 176.117 -0.387 0.000 1.085 146 I CA 1.892 62.887 61.300 -0.509 0.000 1.347 146 I CB -1.429 36.150 38.000 -0.700 0.000 1.044 146 I HN 0.575 nan 8.210 nan 0.000 0.408 147 E N 1.001 120.893 120.200 -0.514 0.000 2.051 147 E HA -0.192 4.158 4.350 0.001 0.000 0.192 147 E C 2.321 178.771 176.600 -0.250 0.000 0.991 147 E CA 1.442 57.572 56.400 -0.451 0.000 0.799 147 E CB -0.256 29.099 29.700 -0.575 0.000 0.748 147 E HN 0.478 nan 8.360 nan 0.000 0.449 148 G N 0.156 108.845 108.800 -0.184 0.000 2.469 148 G HA2 -0.334 3.627 3.960 0.001 0.000 0.219 148 G HA3 -0.334 3.627 3.960 0.001 0.000 0.219 148 G C 1.392 176.247 174.900 -0.075 0.000 1.150 148 G CA 1.126 46.165 45.100 -0.102 0.000 0.763 148 G HN 0.405 nan 8.290 nan 0.000 0.561 149 Y N 1.193 121.379 120.300 -0.190 0.000 2.097 149 Y HA -0.179 4.372 4.550 0.002 0.000 0.282 149 Y C 2.946 178.753 175.900 -0.155 0.000 1.152 149 Y CA 1.834 59.843 58.100 -0.151 0.000 1.136 149 Y CB -0.458 37.903 38.460 -0.164 0.000 0.975 149 Y HN 0.042 nan 8.280 nan 0.000 0.498 150 V N 0.450 120.257 119.914 -0.178 0.000 2.392 150 V HA -0.345 3.776 4.120 0.001 0.000 0.249 150 V C 2.441 178.392 176.094 -0.239 0.000 1.059 150 V CA 2.096 64.179 62.300 -0.361 0.000 1.051 150 V CB -0.791 30.714 31.823 -0.530 0.000 0.658 150 V HN 0.451 nan 8.190 nan 0.000 0.455 151 L N -0.075 121.034 121.223 -0.189 0.000 2.093 151 L HA -0.082 4.259 4.340 0.001 0.000 0.208 151 L C 2.427 179.221 176.870 -0.127 0.000 1.085 151 L CA 1.496 56.257 54.840 -0.131 0.000 0.755 151 L CB -0.551 41.447 42.059 -0.103 0.000 0.904 151 L HN 0.354 nan 8.230 nan 0.000 0.435 152 A N -1.252 121.466 122.820 -0.170 0.000 2.218 152 A HA 0.075 4.396 4.320 0.001 0.000 0.209 152 A C 0.584 178.038 177.584 -0.217 0.000 1.168 152 A CA 0.262 52.199 52.037 -0.167 0.000 0.804 152 A CB -0.037 18.870 19.000 -0.154 0.000 0.834 152 A HN 0.385 nan 8.150 nan 0.000 0.482 153 N N -0.179 118.355 118.700 -0.276 0.000 2.752 153 N HA 0.191 4.932 4.740 0.001 0.000 0.260 153 N C -2.667 172.810 175.510 -0.056 0.000 1.562 153 N CA -0.785 52.116 53.050 -0.249 0.000 0.788 153 N CB 1.385 39.540 38.487 -0.554 0.000 1.192 153 N HN 0.014 nan 8.380 nan 0.000 0.503 154 P HA -0.019 nan 4.420 nan 0.000 0.219 154 P C 1.450 178.777 177.300 0.044 0.000 1.150 154 P CA 0.737 63.866 63.100 0.049 0.000 0.814 154 P CB 0.449 32.152 31.700 0.005 0.000 0.787 155 A N 0.462 123.274 122.820 -0.013 0.000 1.997 155 A HA -0.281 4.040 4.320 0.001 0.000 0.221 155 A C 1.965 179.498 177.584 -0.086 0.000 1.172 155 A CA 1.907 53.920 52.037 -0.040 0.000 0.645 155 A CB -1.201 17.771 19.000 -0.047 0.000 0.813 155 A HN 0.290 nan 8.150 nan 0.000 0.454 156 E N -2.419 117.696 120.200 -0.141 0.000 2.299 156 E HA 0.059 4.409 4.350 0.001 0.000 0.193 156 E C -0.236 175.945 176.600 -0.698 0.000 0.998 156 E CA 0.387 56.535 56.400 -0.420 0.000 0.851 156 E CB 0.005 29.384 29.700 -0.534 0.000 0.795 156 E HN 0.794 nan 8.360 nan 0.000 0.492 157 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 157 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 157 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 157 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758