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 3f4f_1_C DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSLEESA RGAGGFG 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.606 176.600 0.011 0.000 0.988 7 K CA 0.000 56.296 56.287 0.015 0.000 0.838 7 K CB 0.000 32.511 32.500 0.018 0.000 1.064 8 V N 1.940 121.856 119.914 0.003 0.000 2.487 8 V HA 0.439 4.567 4.120 0.014 0.000 0.298 8 V C -0.992 175.087 176.094 -0.025 0.000 1.028 8 V CA -0.922 61.374 62.300 -0.007 0.000 0.860 8 V CB 1.897 33.720 31.823 -0.000 0.000 0.991 8 V HN 0.228 nan 8.190 nan 0.000 0.427 9 L N 5.974 127.159 121.223 -0.063 0.000 2.294 9 L HA 0.571 4.919 4.340 0.014 0.000 0.283 9 L C -0.168 176.659 176.870 -0.071 0.000 1.015 9 L CA -0.023 54.752 54.840 -0.108 0.000 0.831 9 L CB 0.982 42.878 42.059 -0.272 0.000 1.217 9 L HN 0.525 nan 8.230 nan 0.000 0.420 10 K N 6.729 127.126 120.400 -0.005 0.000 2.248 10 K HA 0.510 4.838 4.320 0.014 0.000 0.281 10 K C -0.932 175.704 176.600 0.060 0.000 1.054 10 K CA -0.404 55.895 56.287 0.020 0.000 0.903 10 K CB 1.138 33.657 32.500 0.032 0.000 1.077 10 K HN 0.521 nan 8.250 nan 0.000 0.474 11 I N 3.097 123.690 120.570 0.038 0.000 2.378 11 I HA 0.184 4.363 4.170 0.014 0.000 0.291 11 I C -0.123 176.027 176.117 0.054 0.000 0.992 11 I CA -0.563 60.783 61.300 0.078 0.000 1.154 11 I CB 1.602 39.623 38.000 0.034 0.000 1.315 11 I HN 0.650 nan 8.210 nan 0.000 0.448 12 Q N 6.751 126.587 119.800 0.061 0.000 2.307 12 Q HA 0.534 4.883 4.340 0.014 0.000 0.262 12 Q C -1.694 174.321 176.000 0.025 0.000 0.961 12 Q CA -0.670 55.147 55.803 0.023 0.000 0.882 12 Q CB 1.721 30.457 28.738 -0.003 0.000 1.264 12 Q HN 0.610 nan 8.270 nan 0.000 0.446 13 L N 5.147 126.378 121.223 0.014 0.000 2.255 13 L HA 0.411 4.760 4.340 0.014 0.000 0.289 13 L C 0.858 177.729 176.870 0.001 0.000 1.046 13 L CA -0.282 54.565 54.840 0.012 0.000 0.816 13 L CB 0.904 42.965 42.059 0.003 0.000 1.197 13 L HN 0.687 nan 8.230 nan 0.000 0.427 14 R N 1.045 121.546 120.500 0.002 0.000 2.300 14 R HA 0.115 4.463 4.340 0.014 0.000 0.199 14 R C 0.321 176.617 176.300 -0.006 0.000 0.920 14 R CA 0.152 56.248 56.100 -0.007 0.000 1.046 14 R CB 0.350 30.642 30.300 -0.013 0.000 0.984 14 R HN 0.745 nan 8.270 nan 0.000 0.493 15 S N -2.379 113.319 115.700 -0.003 0.000 2.636 15 S HA 0.450 4.929 4.470 0.014 0.000 0.268 15 S C 0.293 174.889 174.600 -0.006 0.000 1.159 15 S CA -0.437 57.760 58.200 -0.005 0.000 0.815 15 S CB 1.195 64.394 63.200 -0.002 0.000 1.130 15 S HN -0.055 nan 8.310 nan 0.000 0.471 16 A N 0.903 123.718 122.820 -0.008 0.000 2.125 16 A HA 0.163 4.492 4.320 0.014 0.000 0.219 16 A C 1.787 179.363 177.584 -0.013 0.000 1.156 16 A CA 1.659 53.689 52.037 -0.012 0.000 0.671 16 A CB -1.086 17.907 19.000 -0.012 0.000 0.794 16 A HN 0.896 nan 8.150 nan 0.000 0.459 17 S N -0.460 115.237 115.700 -0.006 0.000 2.593 17 S HA 0.425 4.904 4.470 0.014 0.000 0.217 17 S C 0.934 175.536 174.600 0.003 0.000 0.966 17 S CA 0.243 58.442 58.200 -0.002 0.000 0.914 17 S CB -0.153 63.051 63.200 0.006 0.000 0.776 17 S HN 0.714 nan 8.310 nan 0.000 0.523 18 A N 1.743 124.563 122.820 0.001 0.000 2.371 18 A HA 0.563 4.892 4.320 0.014 0.000 0.257 18 A C 0.214 177.779 177.584 -0.032 0.000 1.089 18 A CA -0.059 51.984 52.037 0.009 0.000 0.794 18 A CB 0.283 19.293 19.000 0.017 0.000 1.029 18 A HN 0.209 nan 8.150 nan 0.000 0.488 19 T N 1.582 116.110 114.554 -0.043 0.000 2.824 19 T HA 0.423 4.782 4.350 0.014 0.000 0.282 19 T C -0.161 174.495 174.700 -0.073 0.000 0.993 19 T CA -0.457 61.535 62.100 -0.180 0.000 0.967 19 T CB 1.307 69.823 68.868 -0.586 0.000 0.960 19 T HN 0.471 nan 8.240 nan 0.000 0.441 20 V N 5.814 125.685 119.914 -0.072 0.000 2.557 20 V HA 0.101 4.230 4.120 0.014 0.000 0.301 20 V C -1.834 174.312 176.094 0.086 0.000 1.026 20 V CA -1.115 61.188 62.300 0.006 0.000 1.137 20 V CB -0.297 31.521 31.823 -0.007 0.000 0.917 20 V HN 0.724 nan 8.190 nan 0.000 0.484 21 P HA 0.204 nan 4.420 nan 0.000 0.269 21 P C -0.279 177.202 177.300 0.302 0.000 1.217 21 P CA 0.106 63.376 63.100 0.284 0.000 0.783 21 P CB 0.348 32.124 31.700 0.126 0.000 0.898 22 T N -1.557 113.223 114.554 0.376 0.000 2.912 22 T HA 0.441 4.800 4.350 0.014 0.000 0.299 22 T C -0.485 174.318 174.700 0.173 0.000 1.052 22 T CA -1.249 61.025 62.100 0.289 0.000 0.996 22 T CB 1.237 70.268 68.868 0.271 0.000 1.070 22 T HN 0.096 nan 8.240 nan 0.000 0.465 23 K N 0.702 121.139 120.400 0.061 0.000 2.436 23 K HA 0.383 4.711 4.320 0.014 0.000 0.275 23 K C 1.330 177.905 176.600 -0.043 0.000 0.999 23 K CA 0.209 56.426 56.287 -0.117 0.000 0.980 23 K CB 0.387 32.794 32.500 -0.154 0.000 0.919 23 K HN 0.870 nan 8.250 nan 0.000 0.484 24 G N 0.574 109.330 108.800 -0.072 0.000 2.887 24 G HA2 0.003 3.972 3.960 0.014 0.000 0.211 24 G HA3 0.003 3.972 3.960 0.014 0.000 0.211 24 G C -0.088 174.789 174.900 -0.039 0.000 1.152 24 G CA 0.177 45.254 45.100 -0.039 0.000 0.769 24 G HN 0.610 nan 8.290 nan 0.000 0.541 25 S N -2.301 113.364 115.700 -0.058 0.000 2.656 25 S HA 0.660 5.139 4.470 0.014 0.000 0.273 25 S C 1.082 175.647 174.600 -0.058 0.000 1.168 25 S CA 0.249 58.420 58.200 -0.047 0.000 0.817 25 S CB 1.158 64.332 63.200 -0.044 0.000 1.146 25 S HN 0.565 nan 8.310 nan 0.000 0.475 26 A N 1.273 124.067 122.820 -0.043 0.000 1.873 26 A HA 0.029 4.357 4.320 0.014 0.000 0.218 26 A C 1.830 179.379 177.584 -0.058 0.000 1.193 26 A CA 2.484 54.496 52.037 -0.042 0.000 0.629 26 A CB -1.485 17.497 19.000 -0.029 0.000 0.826 26 A HN 1.806 nan 8.150 nan 0.000 0.447 27 T N -3.094 111.424 114.554 -0.061 0.000 3.308 27 T HA 0.655 5.013 4.350 0.014 0.000 0.270 27 T C 0.183 174.830 174.700 -0.088 0.000 0.992 27 T CA 0.267 62.325 62.100 -0.069 0.000 0.931 27 T CB -0.338 68.501 68.868 -0.049 0.000 1.142 27 T HN 0.755 nan 8.240 nan 0.000 0.525 28 A N 0.741 123.492 122.820 -0.115 0.000 2.498 28 A HA 0.697 5.025 4.320 0.014 0.000 0.239 28 A C 1.825 179.306 177.584 -0.171 0.000 1.068 28 A CA 0.103 52.059 52.037 -0.136 0.000 0.766 28 A CB -0.154 18.750 19.000 -0.160 0.000 1.003 28 A HN 0.903 nan 8.150 nan 0.000 0.497 29 A N 2.426 125.165 122.820 -0.135 0.000 1.972 29 A HA 0.359 4.688 4.320 0.014 0.000 0.219 29 A C 1.265 178.741 177.584 -0.179 0.000 1.169 29 A CA 1.724 53.685 52.037 -0.128 0.000 0.635 29 A CB -0.496 18.455 19.000 -0.082 0.000 0.810 29 A HN 1.681 nan 8.150 nan 0.000 0.446 30 G N -2.914 105.756 108.800 -0.217 0.000 2.605 30 G HA2 0.543 4.512 3.960 0.014 0.000 0.296 30 G HA3 0.543 4.512 3.960 0.014 0.000 0.296 30 G C -1.417 173.302 174.900 -0.303 0.000 1.304 30 G CA -0.642 44.344 45.100 -0.190 0.000 0.941 30 G HN 0.075 nan 8.290 nan 0.000 0.475 31 Y N 0.651 120.904 120.300 -0.078 0.000 2.331 31 Y HA 0.288 4.846 4.550 0.014 0.000 0.338 31 Y C 0.288 176.150 175.900 -0.063 0.000 0.992 31 Y CA -0.859 57.205 58.100 -0.060 0.000 1.121 31 Y CB 1.484 39.899 38.460 -0.076 0.000 1.184 31 Y HN 0.317 nan 8.280 nan 0.000 0.469 32 D N 3.821 124.254 120.400 0.056 0.000 2.424 32 D HA 0.163 4.811 4.640 0.014 0.000 0.244 32 D C -0.224 176.016 176.300 -0.101 0.000 1.134 32 D CA 0.558 54.497 54.000 -0.102 0.000 0.881 32 D CB 1.320 41.962 40.800 -0.264 0.000 1.191 32 D HN 0.424 nan 8.370 nan 0.000 0.445 33 I N 2.244 122.732 120.570 -0.137 0.000 2.377 33 I HA 0.170 4.349 4.170 0.014 0.000 0.293 33 I C -0.489 175.556 176.117 -0.120 0.000 0.987 33 I CA -0.774 60.520 61.300 -0.011 0.000 1.185 33 I CB 0.778 38.817 38.000 0.065 0.000 1.341 33 I HN 0.176 nan 8.210 nan 0.000 0.455 34 Y N 4.359 124.698 120.300 0.066 0.000 2.330 34 Y HA 0.568 5.127 4.550 0.014 0.000 0.336 34 Y C 0.723 176.652 175.900 0.049 0.000 1.036 34 Y CA -0.931 57.201 58.100 0.053 0.000 1.125 34 Y CB 1.454 39.940 38.460 0.044 0.000 1.194 34 Y HN 0.608 nan 8.280 nan 0.000 0.469 35 A N 1.490 124.412 122.820 0.169 0.000 2.540 35 A HA 0.192 4.520 4.320 0.014 0.000 0.239 35 A C 0.965 178.616 177.584 0.112 0.000 1.061 35 A CA 0.335 52.438 52.037 0.111 0.000 0.758 35 A CB -0.066 18.974 19.000 0.067 0.000 0.991 35 A HN 0.913 nan 8.150 nan 0.000 0.502 36 S N 0.707 116.454 115.700 0.079 0.000 2.557 36 S HA 0.274 4.753 4.470 0.014 0.000 0.223 36 S C 0.282 174.902 174.600 0.032 0.000 0.969 36 S CA 0.211 58.443 58.200 0.054 0.000 0.927 36 S CB -0.425 62.803 63.200 0.047 0.000 0.806 36 S HN 0.957 nan 8.310 nan 0.000 0.489 37 Q N -0.205 119.612 119.800 0.028 0.000 2.462 37 Q HA 0.552 4.900 4.340 0.014 0.000 0.285 37 Q C -2.204 173.796 176.000 0.000 0.000 1.035 37 Q CA -1.026 54.784 55.803 0.011 0.000 0.799 37 Q CB 0.804 29.547 28.738 0.008 0.000 1.452 37 Q HN -0.035 nan 8.270 nan 0.000 0.404 38 D N 1.387 121.781 120.400 -0.012 0.000 2.302 38 D HA 0.610 5.259 4.640 0.014 0.000 0.248 38 D C -0.608 175.673 176.300 -0.032 0.000 1.094 38 D CA 0.116 54.098 54.000 -0.030 0.000 0.897 38 D CB 1.338 42.118 40.800 -0.032 0.000 1.200 38 D HN 0.590 nan 8.370 nan 0.000 0.429 39 I N -0.294 120.246 120.570 -0.050 0.000 2.947 39 I HA 0.180 4.359 4.170 0.014 0.000 0.301 39 I C -1.306 174.773 176.117 -0.065 0.000 1.453 39 I CA -0.324 60.951 61.300 -0.041 0.000 0.984 39 I CB 2.222 40.209 38.000 -0.022 0.000 1.333 39 I HN 0.121 nan 8.210 nan 0.000 0.475 40 T N 6.490 121.019 114.554 -0.041 0.000 2.794 40 T HA 0.546 4.905 4.350 0.014 0.000 0.280 40 T C -0.423 174.284 174.700 0.011 0.000 0.987 40 T CA -0.335 61.744 62.100 -0.035 0.000 0.993 40 T CB 0.985 69.839 68.868 -0.023 0.000 0.939 40 T HN 0.200 nan 8.240 nan 0.000 0.449 41 I N 5.516 126.124 120.570 0.063 0.000 2.297 41 I HA 0.310 4.488 4.170 0.014 0.000 0.291 41 I C -2.308 173.864 176.117 0.091 0.000 1.033 41 I CA -3.541 57.813 61.300 0.091 0.000 1.253 41 I CB 0.345 38.440 38.000 0.158 0.000 1.396 41 I HN 0.257 nan 8.210 nan 0.000 0.476 42 P HA 0.094 nan 4.420 nan 0.000 0.269 42 P C -0.073 177.265 177.300 0.063 0.000 1.209 42 P CA -0.221 62.912 63.100 0.055 0.000 0.776 42 P CB 0.663 32.388 31.700 0.041 0.000 0.876 43 A N 4.214 127.071 122.820 0.062 0.000 2.531 43 A HA 0.173 4.502 4.320 0.014 0.000 0.236 43 A C 0.782 178.402 177.584 0.060 0.000 1.062 43 A CA 0.148 52.221 52.037 0.060 0.000 0.760 43 A CB -0.831 18.202 19.000 0.055 0.000 0.995 43 A HN 0.655 nan 8.150 nan 0.000 0.501 44 M N -0.263 119.377 119.600 0.068 0.000 2.206 44 M HA -0.193 4.295 4.480 0.014 0.000 0.197 44 M C 0.499 176.854 176.300 0.092 0.000 0.375 44 M CA 1.431 56.783 55.300 0.086 0.000 0.410 44 M CB -2.654 29.989 32.600 0.072 0.000 1.204 44 M HN 1.342 nan 8.290 nan 0.000 0.932 45 G N -0.286 108.570 108.800 0.093 0.000 2.846 45 G HA2 0.806 4.775 3.960 0.014 0.000 0.299 45 G HA3 0.806 4.775 3.960 0.014 0.000 0.299 45 G C -0.928 174.039 174.900 0.112 0.000 1.242 45 G CA 0.090 45.253 45.100 0.104 0.000 0.800 45 G HN 0.580 nan 8.290 nan 0.000 0.538 46 Q N -1.824 118.009 119.800 0.054 0.000 2.630 46 Q HA 0.707 5.056 4.340 0.014 0.000 0.295 46 Q C -0.734 175.220 176.000 -0.076 0.000 0.944 46 Q CA -0.791 54.976 55.803 -0.061 0.000 0.766 46 Q CB 1.802 30.439 28.738 -0.168 0.000 1.471 46 Q HN 1.594 nan 8.270 nan 0.000 0.416 47 G N 0.229 108.949 108.800 -0.134 0.000 2.600 47 G HA2 0.557 4.526 3.960 0.014 0.000 0.293 47 G HA3 0.557 4.526 3.960 0.014 0.000 0.293 47 G C -1.981 172.857 174.900 -0.103 0.000 1.408 47 G CA -0.873 44.178 45.100 -0.082 0.000 0.782 47 G HN 0.646 nan 8.290 nan 0.000 0.482 48 M N 1.158 120.721 119.600 -0.061 0.000 2.263 48 M HA 0.636 5.124 4.480 0.014 0.000 0.295 48 M C -1.473 174.815 176.300 -0.021 0.000 1.028 48 M CA -0.725 54.544 55.300 -0.053 0.000 0.921 48 M CB 1.995 34.567 32.600 -0.046 0.000 1.601 48 M HN 0.303 nan 8.290 nan 0.000 0.440 49 V N 3.743 123.653 119.914 -0.007 0.000 2.394 49 V HA 0.461 4.589 4.120 0.014 0.000 0.282 49 V C 0.215 176.324 176.094 0.024 0.000 1.031 49 V CA -0.687 61.621 62.300 0.014 0.000 0.881 49 V CB 1.402 33.244 31.823 0.031 0.000 0.982 49 V HN 0.971 nan 8.190 nan 0.000 0.451 50 S N 2.486 118.202 115.700 0.026 0.000 2.592 50 S HA 0.329 4.808 4.470 0.014 0.000 0.271 50 S C 0.870 175.503 174.600 0.055 0.000 1.326 50 S CA 0.229 58.450 58.200 0.035 0.000 1.024 50 S CB 1.390 64.606 63.200 0.026 0.000 0.921 50 S HN 1.004 nan 8.310 nan 0.000 0.527 51 T N -3.305 111.288 114.554 0.065 0.000 2.954 51 T HA 0.222 4.580 4.350 0.014 0.000 0.252 51 T C -0.172 174.573 174.700 0.076 0.000 0.983 51 T CA 0.348 62.503 62.100 0.092 0.000 0.941 51 T CB -0.588 68.354 68.868 0.122 0.000 1.141 51 T HN 0.562 nan 8.240 nan 0.000 0.500 52 D N 1.585 122.015 120.400 0.051 0.000 2.882 52 D HA -0.130 4.518 4.640 0.014 0.000 0.229 52 D C 0.028 176.350 176.300 0.038 0.000 1.167 52 D CA 1.276 55.295 54.000 0.032 0.000 0.759 52 D CB -1.801 39.013 40.800 0.024 0.000 1.088 52 D HN 0.918 nan 8.370 nan 0.000 0.425 53 I N -4.529 116.076 120.570 0.058 0.000 2.846 53 I HA 0.729 4.908 4.170 0.014 0.000 0.307 53 I C -0.188 175.938 176.117 0.015 0.000 1.053 53 I CA -0.777 60.564 61.300 0.068 0.000 1.050 53 I CB 2.524 40.614 38.000 0.150 0.000 1.239 53 I HN -0.204 nan 8.210 nan 0.000 0.439 54 S N 2.885 118.579 115.700 -0.010 0.000 2.599 54 S HA 0.873 5.352 4.470 0.014 0.000 0.294 54 S C -0.931 173.657 174.600 -0.021 0.000 1.094 54 S CA -0.572 57.544 58.200 -0.140 0.000 0.931 54 S CB 1.789 64.893 63.200 -0.160 0.000 1.093 54 S HN 0.689 nan 8.310 nan 0.000 0.488 55 F N -1.515 118.448 119.950 0.022 0.000 2.668 55 F HA 0.733 5.268 4.527 0.013 0.000 0.309 55 F C -0.919 174.894 175.800 0.021 0.000 1.117 55 F CA -0.888 57.115 58.000 0.005 0.000 0.951 55 F CB 1.271 40.263 39.000 -0.013 0.000 1.323 55 F HN 0.325 nan 8.300 nan 0.000 0.451 56 T N 2.780 117.513 114.554 0.298 0.000 2.809 56 T HA 0.525 4.884 4.350 0.014 0.000 0.296 56 T C -0.203 174.617 174.700 0.200 0.000 1.015 56 T CA -0.700 61.527 62.100 0.211 0.000 0.954 56 T CB 1.078 70.006 68.868 0.100 0.000 0.950 56 T HN 0.802 nan 8.240 nan 0.000 0.450 57 V N 2.612 122.665 119.914 0.231 0.000 3.051 57 V HA 0.503 4.631 4.120 0.014 0.000 0.306 57 V C -2.494 173.645 176.094 0.074 0.000 1.083 57 V CA -2.193 60.175 62.300 0.114 0.000 1.104 57 V CB -0.243 31.657 31.823 0.128 0.000 1.027 57 V HN 0.488 nan 8.190 nan 0.000 0.483 58 P HA 0.200 nan 4.420 nan 0.000 0.270 58 P C -0.197 177.132 177.300 0.048 0.000 1.223 58 P CA -0.268 62.852 63.100 0.033 0.000 0.785 58 P CB 0.318 32.029 31.700 0.019 0.000 0.923 59 V N 1.684 121.624 119.914 0.043 0.000 2.814 59 V HA 0.166 4.294 4.120 0.014 0.000 0.307 59 V C 1.743 177.866 176.094 0.048 0.000 1.089 59 V CA 1.891 64.219 62.300 0.047 0.000 1.212 59 V CB -0.705 31.140 31.823 0.036 0.000 0.912 59 V HN 1.045 nan 8.190 nan 0.000 0.497 60 G N 3.196 112.031 108.800 0.058 0.000 2.148 60 G HA2 -0.211 3.757 3.960 0.014 0.000 0.254 60 G HA3 -0.211 3.757 3.960 0.014 0.000 0.254 60 G C 0.234 175.181 174.900 0.078 0.000 0.981 60 G CA 0.547 45.684 45.100 0.062 0.000 0.670 60 G HN 1.408 nan 8.290 nan 0.000 0.528 61 T N -2.225 112.383 114.554 0.091 0.000 2.901 61 T HA 0.781 5.140 4.350 0.014 0.000 0.293 61 T C -0.420 174.393 174.700 0.188 0.000 1.084 61 T CA -0.288 61.869 62.100 0.095 0.000 1.008 61 T CB 2.630 71.509 68.868 0.018 0.000 1.170 61 T HN 1.499 nan 8.240 nan 0.000 0.509 62 Y N -0.998 119.338 120.300 0.059 0.000 2.633 62 Y HA 0.847 5.405 4.550 0.013 0.000 0.339 62 Y C -0.094 175.864 175.900 0.096 0.000 1.045 62 Y CA -1.698 56.452 58.100 0.083 0.000 1.098 62 Y CB 0.902 39.402 38.460 0.067 0.000 1.296 62 Y HN 0.967 nan 8.280 nan 0.000 0.494 63 G N 2.031 110.893 108.800 0.103 0.000 2.356 63 G HA2 0.431 4.399 3.960 0.014 0.000 0.312 63 G HA3 0.431 4.399 3.960 0.014 0.000 0.312 63 G C -1.125 173.794 174.900 0.032 0.000 1.096 63 G CA -1.032 44.084 45.100 0.026 0.000 0.950 63 G HN 0.784 nan 8.290 nan 0.000 0.428 64 R N 3.327 123.698 120.500 -0.215 0.000 2.221 64 R HA 0.345 4.693 4.340 0.014 0.000 0.327 64 R C -0.113 176.217 176.300 0.049 0.000 1.033 64 R CA -0.647 55.445 56.100 -0.014 0.000 0.887 64 R CB 0.490 30.727 30.300 -0.105 0.000 1.057 64 R HN 0.446 nan 8.270 nan 0.000 0.455 65 I N 4.643 125.281 120.570 0.115 0.000 2.363 65 I HA 0.202 4.380 4.170 0.014 0.000 0.292 65 I C 0.310 176.470 176.117 0.070 0.000 1.075 65 I CA 0.067 61.422 61.300 0.092 0.000 1.333 65 I CB 1.206 39.267 38.000 0.102 0.000 1.415 65 I HN 0.651 nan 8.210 nan 0.000 0.502 66 A N 9.009 131.855 122.820 0.044 0.000 2.322 66 A HA 0.906 5.235 4.320 0.014 0.000 0.327 66 A C -2.664 174.933 177.584 0.022 0.000 1.134 66 A CA -1.805 50.253 52.037 0.035 0.000 0.831 66 A CB 0.996 20.006 19.000 0.016 0.000 1.288 66 A HN 0.364 nan 8.150 nan 0.000 0.472 67 P HA 0.315 nan 4.420 nan 0.000 0.278 67 P C -0.802 176.491 177.300 -0.011 0.000 1.238 67 P CA -0.355 62.748 63.100 0.006 0.000 0.794 67 P CB 0.521 32.229 31.700 0.013 0.000 0.955 68 R N 1.221 121.707 120.500 -0.023 0.000 2.438 68 R HA 0.192 4.540 4.340 0.014 0.000 0.287 68 R C 1.299 177.580 176.300 -0.032 0.000 1.077 68 R CA -0.078 56.003 56.100 -0.031 0.000 1.034 68 R CB 0.162 30.441 30.300 -0.035 0.000 0.993 68 R HN 0.498 nan 8.270 nan 0.000 0.459 69 S N 1.945 117.628 115.700 -0.028 0.000 2.355 69 S HA -0.118 4.360 4.470 0.014 0.000 0.222 69 S C 1.970 176.553 174.600 -0.029 0.000 1.031 69 S CA 1.393 59.578 58.200 -0.025 0.000 0.993 69 S CB -0.167 63.020 63.200 -0.021 0.000 0.859 69 S HN 0.917 nan 8.310 nan 0.000 0.453 70 G N 2.081 110.865 108.800 -0.026 0.000 2.440 70 G HA2 -0.145 3.823 3.960 0.014 0.000 0.218 70 G HA3 -0.145 3.823 3.960 0.014 0.000 0.218 70 G C 1.316 176.189 174.900 -0.045 0.000 1.154 70 G CA 0.695 45.781 45.100 -0.023 0.000 0.767 70 G HN 0.442 nan 8.290 nan 0.000 0.552 71 L N 0.588 121.770 121.223 -0.069 0.000 2.131 71 L HA -0.029 4.320 4.340 0.014 0.000 0.210 71 L C 3.382 180.142 176.870 -0.183 0.000 1.092 71 L CA 0.886 55.626 54.840 -0.167 0.000 0.759 71 L CB -0.525 41.406 42.059 -0.214 0.000 0.903 71 L HN 0.305 nan 8.230 nan 0.000 0.435 72 A N 0.017 122.775 122.820 -0.105 0.000 1.858 72 A HA -0.137 4.191 4.320 0.014 0.000 0.216 72 A C 2.357 179.909 177.584 -0.052 0.000 1.190 72 A CA 1.866 53.863 52.037 -0.067 0.000 0.617 72 A CB -0.806 18.178 19.000 -0.028 0.000 0.827 72 A HN 0.166 nan 8.150 nan 0.000 0.443 73 V N -0.014 119.875 119.914 -0.041 0.000 2.323 73 V HA -0.210 3.918 4.120 0.014 0.000 0.244 73 V C 2.421 178.498 176.094 -0.029 0.000 1.041 73 V CA 2.318 64.602 62.300 -0.026 0.000 1.025 73 V CB -0.587 31.225 31.823 -0.018 0.000 0.656 73 V HN 0.544 nan 8.190 nan 0.000 0.451 74 K N 0.081 120.458 120.400 -0.039 0.000 2.167 74 K HA 0.030 4.359 4.320 0.014 0.000 0.203 74 K C 1.329 177.905 176.600 -0.041 0.000 1.052 74 K CA 1.140 57.413 56.287 -0.024 0.000 0.956 74 K CB -0.014 32.483 32.500 -0.005 0.000 0.735 74 K HN 0.448 nan 8.250 nan 0.000 0.451 75 N N -0.941 117.688 118.700 -0.118 0.000 2.166 75 N HA 0.047 4.796 4.740 0.014 0.000 0.213 75 N C 0.483 175.881 175.510 -0.188 0.000 1.222 75 N CA 0.712 53.649 53.050 -0.189 0.000 0.900 75 N CB 1.863 40.054 38.487 -0.494 0.000 1.055 75 N HN 0.259 nan 8.380 nan 0.000 0.515 76 G N 1.653 110.378 108.800 -0.126 0.000 2.160 76 G HA2 -0.225 3.743 3.960 0.014 0.000 0.251 76 G HA3 -0.225 3.743 3.960 0.014 0.000 0.251 76 G C -0.080 174.765 174.900 -0.092 0.000 1.008 76 G CA -0.180 44.889 45.100 -0.051 0.000 0.724 76 G HN 0.198 nan 8.290 nan 0.000 0.514 77 I N 0.255 120.705 120.570 -0.200 0.000 2.395 77 I HA 0.515 4.693 4.170 0.014 0.000 0.289 77 I C 0.424 176.492 176.117 -0.082 0.000 1.023 77 I CA -0.229 60.938 61.300 -0.222 0.000 1.350 77 I CB 1.423 39.167 38.000 -0.428 0.000 1.409 77 I HN 0.398 nan 8.210 nan 0.000 0.507 78 Q N 4.469 124.253 119.800 -0.027 0.000 2.331 78 Q HA 0.402 4.750 4.340 0.014 0.000 0.272 78 Q C -0.655 175.407 176.000 0.103 0.000 1.062 78 Q CA -0.669 55.187 55.803 0.088 0.000 0.806 78 Q CB 1.806 30.689 28.738 0.241 0.000 1.312 78 Q HN 0.780 nan 8.270 nan 0.000 0.431 79 T N 0.430 115.040 114.554 0.093 0.000 2.918 79 T HA 0.685 5.044 4.350 0.014 0.000 0.302 79 T C 0.524 175.325 174.700 0.168 0.000 1.045 79 T CA -0.086 62.059 62.100 0.075 0.000 1.114 79 T CB 1.056 69.959 68.868 0.059 0.000 0.965 79 T HN 0.661 nan 8.240 nan 0.000 0.540 80 G N -0.133 108.711 108.800 0.074 0.000 2.667 80 G HA2 0.707 4.675 3.960 0.014 0.000 0.310 80 G HA3 0.707 4.675 3.960 0.014 0.000 0.310 80 G C 0.454 175.404 174.900 0.082 0.000 1.259 80 G CA -0.378 44.831 45.100 0.182 0.000 1.019 80 G HN 1.483 nan 8.290 nan 0.000 0.496 81 A N -0.941 121.948 122.820 0.115 0.000 5.251 81 A HA 0.243 4.572 4.320 0.014 0.000 0.334 81 A C 2.298 179.923 177.584 0.069 0.000 1.764 81 A CA 3.569 55.642 52.037 0.060 0.000 0.708 81 A CB -1.401 17.599 19.000 -0.001 0.000 1.420 81 A HN 2.931 nan 8.150 nan 0.000 0.394 82 G N -4.223 104.609 108.800 0.053 0.000 2.184 82 G HA2 0.159 4.128 3.960 0.014 0.000 0.206 82 G HA3 0.159 4.128 3.960 0.014 0.000 0.206 82 G C 0.295 175.289 174.900 0.158 0.000 0.995 82 G CA 0.645 45.803 45.100 0.098 0.000 0.651 82 G HN 1.947 nan 8.290 nan 0.000 0.511 83 V N 2.114 122.095 119.914 0.110 0.000 2.304 83 V HA 0.517 4.645 4.120 0.014 0.000 0.269 83 V C 0.482 176.636 176.094 0.099 0.000 1.036 83 V CA -0.602 61.785 62.300 0.146 0.000 0.840 83 V CB 1.467 33.261 31.823 -0.049 0.000 1.036 83 V HN 0.237 nan 8.190 nan 0.000 0.466 84 V N 5.140 125.189 119.914 0.224 0.000 2.364 84 V HA 0.289 4.418 4.120 0.014 0.000 0.272 84 V C 0.313 176.525 176.094 0.196 0.000 1.036 84 V CA -0.703 61.664 62.300 0.112 0.000 0.880 84 V CB 1.113 33.046 31.823 0.184 0.000 0.991 84 V HN 0.763 nan 8.190 nan 0.000 0.460 85 D N 3.676 124.129 120.400 0.088 0.000 2.362 85 D HA 0.091 4.739 4.640 0.014 0.000 0.242 85 D C 1.100 177.508 176.300 0.179 0.000 1.132 85 D CA -0.318 53.759 54.000 0.128 0.000 0.907 85 D CB 1.525 42.366 40.800 0.069 0.000 1.195 85 D HN 0.439 nan 8.370 nan 0.000 0.429 86 R N 0.999 121.600 120.500 0.169 0.000 2.193 86 R HA -0.149 4.199 4.340 0.014 0.000 0.229 86 R C 0.800 177.174 176.300 0.123 0.000 1.110 86 R CA 1.366 57.560 56.100 0.157 0.000 0.988 86 R CB 0.135 30.514 30.300 0.131 0.000 0.871 86 R HN 0.418 nan 8.270 nan 0.000 0.458 87 D N -1.341 119.126 120.400 0.112 0.000 2.328 87 D HA -0.133 4.516 4.640 0.014 0.000 0.221 87 D C -0.278 176.084 176.300 0.104 0.000 1.072 87 D CA -0.234 53.817 54.000 0.085 0.000 0.850 87 D CB -0.441 40.398 40.800 0.064 0.000 0.922 87 D HN 0.196 nan 8.370 nan 0.000 0.516 88 Y N 1.943 122.231 120.300 -0.019 0.000 2.359 88 Y HA 0.318 4.877 4.550 0.014 0.000 0.334 88 Y C 1.190 177.037 175.900 -0.088 0.000 1.058 88 Y CA -0.001 58.065 58.100 -0.057 0.000 1.244 88 Y CB 1.242 39.653 38.460 -0.082 0.000 1.187 88 Y HN -0.024 nan 8.280 nan 0.000 0.510 89 T N 1.403 115.596 114.554 -0.601 0.000 3.084 89 T HA 0.393 4.752 4.350 0.014 0.000 0.270 89 T C 0.739 175.011 174.700 -0.712 0.000 1.008 89 T CA 0.095 61.896 62.100 -0.498 0.000 0.900 89 T CB -0.349 68.371 68.868 -0.248 0.000 1.084 89 T HN 0.725 nan 8.240 nan 0.000 0.538 90 G N 0.604 108.529 108.800 -1.457 0.000 2.563 90 G HA2 0.419 4.388 3.960 0.014 0.000 0.283 90 G HA3 0.419 4.388 3.960 0.014 0.000 0.283 90 G C -0.670 173.916 174.900 -0.524 0.000 1.309 90 G CA -0.760 43.795 45.100 -0.908 0.000 1.022 90 G HN 0.482 nan 8.290 nan 0.000 0.501 91 E N -0.636 119.480 120.200 -0.140 0.000 2.366 91 E HA 0.177 4.535 4.350 0.014 0.000 0.266 91 E C -0.134 176.562 176.600 0.161 0.000 1.015 91 E CA -0.432 55.964 56.400 -0.007 0.000 0.906 91 E CB 0.679 30.386 29.700 0.011 0.000 0.979 91 E HN 0.055 nan 8.360 nan 0.000 0.443 92 V N 6.110 126.081 119.914 0.094 0.000 2.521 92 V HA 0.047 4.175 4.120 0.014 0.000 0.286 92 V C 0.333 176.466 176.094 0.065 0.000 1.034 92 V CA 0.267 62.609 62.300 0.070 0.000 1.045 92 V CB 0.788 32.553 31.823 -0.097 0.000 0.974 92 V HN 0.566 nan 8.190 nan 0.000 0.480 93 K N 3.931 124.351 120.400 0.033 0.000 2.221 93 K HA 0.560 4.888 4.320 0.014 0.000 0.258 93 K C -0.926 175.682 176.600 0.014 0.000 0.944 93 K CA -0.723 55.577 56.287 0.022 0.000 0.823 93 K CB 2.282 34.783 32.500 0.002 0.000 1.113 93 K HN 0.370 nan 8.250 nan 0.000 0.431 94 V N 2.996 122.923 119.914 0.021 0.000 2.364 94 V HA 0.165 4.294 4.120 0.014 0.000 0.272 94 V C 0.078 176.151 176.094 -0.034 0.000 1.036 94 V CA -0.914 61.392 62.300 0.011 0.000 0.880 94 V CB 1.338 33.181 31.823 0.033 0.000 0.991 94 V HN 0.379 nan 8.190 nan 0.000 0.460 95 V N 7.344 127.216 119.914 -0.069 0.000 2.406 95 V HA 0.402 4.530 4.120 0.014 0.000 0.272 95 V C 0.011 175.981 176.094 -0.207 0.000 1.043 95 V CA -0.259 61.944 62.300 -0.161 0.000 0.915 95 V CB 1.237 32.943 31.823 -0.194 0.000 0.988 95 V HN 0.611 nan 8.190 nan 0.000 0.466 96 L N 5.535 126.606 121.223 -0.252 0.000 2.356 96 L HA 0.591 4.940 4.340 0.014 0.000 0.277 96 L C -0.853 175.800 176.870 -0.362 0.000 0.996 96 L CA -0.298 54.410 54.840 -0.218 0.000 0.822 96 L CB 1.845 43.864 42.059 -0.067 0.000 1.256 96 L HN 0.456 nan 8.230 nan 0.000 0.413 97 F N 1.800 121.669 119.950 -0.134 0.000 2.404 97 F HA 0.312 4.845 4.527 0.011 0.000 0.339 97 F C 0.606 176.162 175.800 -0.408 0.000 1.105 97 F CA -0.471 57.361 58.000 -0.280 0.000 1.087 97 F CB 1.242 39.994 39.000 -0.413 0.000 1.143 97 F HN 0.416 nan 8.300 nan 0.000 0.491 98 N N 2.399 121.016 118.700 -0.138 0.000 2.501 98 N HA 0.131 4.880 4.740 0.014 0.000 0.245 98 N C -0.019 175.405 175.510 -0.143 0.000 0.974 98 N CA -0.314 52.651 53.050 -0.142 0.000 0.941 98 N CB 0.195 38.675 38.487 -0.011 0.000 1.122 98 N HN 0.515 nan 8.380 nan 0.000 0.507 99 H N 0.190 119.288 119.070 0.047 0.000 2.526 99 H HA 0.131 4.694 4.556 0.011 0.000 0.274 99 H C 0.578 175.911 175.328 0.009 0.000 0.999 99 H CA -0.024 56.036 56.048 0.021 0.000 1.157 99 H CB 0.080 29.839 29.762 -0.005 0.000 1.407 99 H HN 0.554 nan 8.280 nan 0.000 0.568 100 S N -0.288 115.461 115.700 0.083 0.000 2.730 100 S HA 0.164 4.642 4.470 0.014 0.000 0.284 100 S C 0.955 175.588 174.600 0.055 0.000 1.153 100 S CA -0.699 57.535 58.200 0.057 0.000 0.995 100 S CB 1.905 65.122 63.200 0.029 0.000 1.058 100 S HN 0.195 nan 8.310 nan 0.000 0.552 101 Q N -0.368 119.459 119.800 0.045 0.000 2.365 101 Q HA 0.240 4.588 4.340 0.014 0.000 0.203 101 Q C -0.357 175.670 176.000 0.045 0.000 0.929 101 Q CA 0.298 56.126 55.803 0.042 0.000 0.948 101 Q CB 0.194 28.952 28.738 0.033 0.000 1.043 101 Q HN 0.457 nan 8.270 nan 0.000 0.505 102 R N 0.697 121.229 120.500 0.054 0.000 2.534 102 R HA 0.224 4.573 4.340 0.014 0.000 0.301 102 R C -1.120 175.234 176.300 0.090 0.000 0.961 102 R CA -0.823 55.316 56.100 0.065 0.000 0.871 102 R CB 1.311 31.652 30.300 0.069 0.000 1.170 102 R HN -0.004 nan 8.270 nan 0.000 0.446 103 D N 1.983 122.433 120.400 0.084 0.000 2.506 103 D HA -0.101 4.547 4.640 0.014 0.000 0.234 103 D C -0.762 175.640 176.300 0.170 0.000 1.143 103 D CA 0.769 54.830 54.000 0.101 0.000 0.871 103 D CB 0.434 41.268 40.800 0.058 0.000 1.190 103 D HN 0.321 nan 8.370 nan 0.000 0.459 104 F N 1.097 121.047 119.950 -0.000 0.000 2.375 104 F HA 0.476 5.008 4.527 0.008 0.000 0.361 104 F C -0.317 175.481 175.800 -0.003 0.000 1.117 104 F CA -0.876 57.123 58.000 -0.002 0.000 1.037 104 F CB 0.854 39.850 39.000 -0.007 0.000 1.192 104 F HN 0.316 nan 8.300 nan 0.000 0.452 105 A N 7.678 130.193 122.820 -0.507 0.000 2.328 105 A HA 0.673 5.001 4.320 0.014 0.000 0.284 105 A C -0.736 176.404 177.584 -0.739 0.000 1.160 105 A CA -0.481 51.280 52.037 -0.460 0.000 0.818 105 A CB 0.370 19.228 19.000 -0.236 0.000 1.087 105 A HN 0.799 nan 8.150 nan 0.000 0.504 106 I N 2.550 122.845 120.570 -0.458 0.000 2.474 106 I HA 0.354 4.532 4.170 0.014 0.000 0.294 106 I C -0.215 175.803 176.117 -0.165 0.000 1.005 106 I CA -0.787 60.314 61.300 -0.331 0.000 1.113 106 I CB 2.024 39.913 38.000 -0.185 0.000 1.289 106 I HN 0.511 nan 8.210 nan 0.000 0.436 107 K N 4.765 125.100 120.400 -0.108 0.000 2.208 107 K HA 0.354 4.682 4.320 0.014 0.000 0.247 107 K C -0.509 176.086 176.600 -0.009 0.000 0.953 107 K CA -0.992 55.264 56.287 -0.052 0.000 0.837 107 K CB 1.934 34.409 32.500 -0.041 0.000 1.131 107 K HN 0.474 nan 8.250 nan 0.000 0.431 108 K N 0.320 120.721 120.400 0.003 0.000 2.511 108 K HA -0.051 4.277 4.320 0.014 0.000 0.280 108 K C 0.675 177.307 176.600 0.053 0.000 1.008 108 K CA 1.600 57.904 56.287 0.027 0.000 1.050 108 K CB -0.149 32.361 32.500 0.016 0.000 0.889 108 K HN 0.794 nan 8.250 nan 0.000 0.484 109 G N 3.089 111.950 108.800 0.102 0.000 2.195 109 G HA2 -0.206 3.763 3.960 0.014 0.000 0.246 109 G HA3 -0.206 3.763 3.960 0.014 0.000 0.246 109 G C -0.411 174.646 174.900 0.261 0.000 0.984 109 G CA 0.203 45.406 45.100 0.171 0.000 0.633 109 G HN 0.733 nan 8.290 nan 0.000 0.525 110 D N 0.690 121.178 120.400 0.146 0.000 2.372 110 D HA 0.430 5.078 4.640 0.014 0.000 0.243 110 D C 1.007 177.330 176.300 0.037 0.000 1.121 110 D CA -0.065 53.991 54.000 0.093 0.000 0.898 110 D CB 0.474 41.297 40.800 0.038 0.000 1.202 110 D HN 0.353 nan 8.370 nan 0.000 0.428 111 R N 0.974 121.418 120.500 -0.095 0.000 2.267 111 R HA 0.194 4.542 4.340 0.014 0.000 0.319 111 R C 0.884 177.133 176.300 -0.085 0.000 1.067 111 R CA -0.286 55.644 56.100 -0.282 0.000 0.936 111 R CB 0.747 30.830 30.300 -0.363 0.000 1.006 111 R HN 0.297 nan 8.270 nan 0.000 0.452 112 V N -0.877 119.005 119.914 -0.053 0.000 3.556 112 V HA 0.578 4.707 4.120 0.014 0.000 0.287 112 V C 0.385 176.488 176.094 0.014 0.000 1.422 112 V CA 0.484 62.807 62.300 0.039 0.000 1.038 112 V CB 0.210 32.079 31.823 0.077 0.000 0.850 112 V HN 0.727 nan 8.190 nan 0.000 0.437 113 A N 0.768 123.574 122.820 -0.024 0.000 2.438 113 A HA 0.740 5.069 4.320 0.014 0.000 0.301 113 A C -1.597 175.971 177.584 -0.028 0.000 1.101 113 A CA -0.350 51.680 52.037 -0.011 0.000 0.621 113 A CB 1.020 20.032 19.000 0.019 0.000 1.350 113 A HN 0.642 nan 8.150 nan 0.000 0.496 114 Q N -0.075 119.721 119.800 -0.007 0.000 2.372 114 Q HA 0.744 5.093 4.340 0.014 0.000 0.273 114 Q C -1.519 174.494 176.000 0.021 0.000 1.078 114 Q CA -0.858 54.943 55.803 -0.004 0.000 0.806 114 Q CB 2.090 30.813 28.738 -0.026 0.000 1.332 114 Q HN 0.992 nan 8.270 nan 0.000 0.435 115 L N 3.190 124.438 121.223 0.042 0.000 2.276 115 L HA 0.545 4.894 4.340 0.014 0.000 0.286 115 L C -1.415 175.473 176.870 0.031 0.000 1.061 115 L CA -0.294 54.553 54.840 0.011 0.000 0.807 115 L CB 0.859 42.856 42.059 -0.104 0.000 1.177 115 L HN 0.732 nan 8.230 nan 0.000 0.429 116 I N 6.143 126.691 120.570 -0.038 0.000 2.433 116 I HA 0.266 4.444 4.170 0.014 0.000 0.292 116 I C -0.575 175.455 176.117 -0.144 0.000 1.001 116 I CA -0.675 60.588 61.300 -0.062 0.000 1.119 116 I CB 1.766 39.716 38.000 -0.082 0.000 1.289 116 I HN 0.485 nan 8.210 nan 0.000 0.438 117 L N 6.358 127.527 121.223 -0.091 0.000 2.375 117 L HA 0.252 4.600 4.340 0.014 0.000 0.276 117 L C 0.190 176.966 176.870 -0.155 0.000 1.162 117 L CA -0.336 54.426 54.840 -0.129 0.000 0.991 117 L CB -0.433 41.601 42.059 -0.041 0.000 1.315 117 L HN 0.493 nan 8.230 nan 0.000 0.431 118 E N 3.375 123.383 120.200 -0.320 0.000 2.290 118 E HA 0.169 4.528 4.350 0.014 0.000 0.277 118 E C -0.285 176.264 176.600 -0.086 0.000 1.035 118 E CA -0.184 56.068 56.400 -0.246 0.000 0.873 118 E CB 1.368 30.796 29.700 -0.453 0.000 1.029 118 E HN 0.359 nan 8.360 nan 0.000 0.419 119 K N 3.237 123.637 120.400 -0.001 0.000 2.249 119 K HA 0.392 4.720 4.320 0.014 0.000 0.280 119 K C 0.406 177.065 176.600 0.098 0.000 1.033 119 K CA -0.140 56.175 56.287 0.046 0.000 0.946 119 K CB 0.591 33.108 32.500 0.029 0.000 1.005 119 K HN 0.469 nan 8.250 nan 0.000 0.469 120 I N -1.956 118.686 120.570 0.119 0.000 3.095 120 I HA 0.370 4.549 4.170 0.014 0.000 0.310 120 I C -0.674 175.490 176.117 0.080 0.000 1.196 120 I CA -1.423 59.953 61.300 0.126 0.000 0.985 120 I CB 1.829 39.944 38.000 0.191 0.000 1.250 120 I HN 0.068 nan 8.210 nan 0.000 0.446 121 V N 3.355 123.304 119.914 0.058 0.000 2.356 121 V HA 0.140 4.268 4.120 0.014 0.000 0.258 121 V C -0.033 176.083 176.094 0.037 0.000 1.065 121 V CA 0.008 62.333 62.300 0.040 0.000 0.935 121 V CB 0.255 32.094 31.823 0.028 0.000 1.061 121 V HN 0.911 nan 8.190 nan 0.000 0.484 122 D N 2.544 122.969 120.400 0.042 0.000 2.424 122 D HA 0.033 4.681 4.640 0.014 0.000 0.220 122 D C 0.424 176.740 176.300 0.026 0.000 1.150 122 D CA -0.140 53.882 54.000 0.036 0.000 0.831 122 D CB 0.335 41.167 40.800 0.052 0.000 0.981 122 D HN 0.625 nan 8.370 nan 0.000 0.500 123 D N -0.313 120.101 120.400 0.023 0.000 2.760 123 D HA 0.284 4.932 4.640 0.014 0.000 0.314 123 D C 0.126 176.434 176.300 0.014 0.000 1.464 123 D CA -0.731 53.280 54.000 0.018 0.000 0.797 123 D CB -0.294 40.518 40.800 0.020 0.000 1.149 123 D HN 0.157 nan 8.370 nan 0.000 0.455 124 A N 0.417 123.245 122.820 0.012 0.000 2.425 124 A HA 0.358 4.686 4.320 0.014 0.000 0.242 124 A C 0.441 178.029 177.584 0.007 0.000 1.077 124 A CA -0.219 51.824 52.037 0.009 0.000 0.781 124 A CB 0.476 19.480 19.000 0.007 0.000 1.020 124 A HN 0.163 nan 8.150 nan 0.000 0.494 125 Q N 0.800 120.604 119.800 0.006 0.000 2.296 125 Q HA 0.303 4.651 4.340 0.014 0.000 0.257 125 Q C -0.707 175.295 176.000 0.004 0.000 0.942 125 Q CA -0.014 55.792 55.803 0.005 0.000 0.939 125 Q CB 1.619 30.360 28.738 0.005 0.000 1.198 125 Q HN 0.686 nan 8.270 nan 0.000 0.429 126 I N 3.743 124.315 120.570 0.003 0.000 2.352 126 I HA 0.217 4.395 4.170 0.014 0.000 0.290 126 I C -0.481 175.637 176.117 0.002 0.000 1.036 126 I CA -0.633 60.669 61.300 0.002 0.000 1.336 126 I CB 0.523 38.523 38.000 0.001 0.000 1.407 126 I HN 0.310 nan 8.210 nan 0.000 0.497 127 V N 6.030 125.946 119.914 0.002 0.000 2.709 127 V HA 0.539 4.668 4.120 0.014 0.000 0.308 127 V C -0.644 175.451 176.094 0.002 0.000 1.062 127 V CA -0.648 61.654 62.300 0.003 0.000 0.901 127 V CB 1.510 33.334 31.823 0.003 0.000 1.003 127 V HN 0.395 nan 8.190 nan 0.000 0.425 128 V N 5.955 125.871 119.914 0.002 0.000 2.432 128 V HA 0.568 4.696 4.120 0.014 0.000 0.271 128 V C 0.437 176.533 176.094 0.003 0.000 1.046 128 V CA 0.191 62.492 62.300 0.003 0.000 0.945 128 V CB 1.197 33.021 31.823 0.002 0.000 0.992 128 V HN 1.073 nan 8.190 nan 0.000 0.471 129 V N 1.513 121.429 119.914 0.003 0.000 3.019 129 V HA 0.633 4.762 4.120 0.014 0.000 0.317 129 V C 0.539 176.635 176.094 0.003 0.000 1.094 129 V CA -0.650 61.652 62.300 0.003 0.000 1.000 129 V CB 2.040 33.864 31.823 0.003 0.000 1.060 129 V HN 0.566 nan 8.190 nan 0.000 0.443 130 D N 1.299 121.701 120.400 0.003 0.000 2.123 130 D HA 0.077 4.725 4.640 0.014 0.000 0.200 130 D C 0.949 177.250 176.300 0.003 0.000 0.976 130 D CA 1.915 55.916 54.000 0.003 0.000 0.831 130 D CB 0.327 41.129 40.800 0.002 0.000 0.974 130 D HN 0.924 nan 8.370 nan 0.000 0.469 131 S N -1.024 114.678 115.700 0.003 0.000 2.570 131 S HA 0.566 5.044 4.470 0.014 0.000 0.270 131 S C -0.668 173.934 174.600 0.003 0.000 1.149 131 S CA -1.042 57.160 58.200 0.003 0.000 0.837 131 S CB 1.657 64.858 63.200 0.003 0.000 1.124 131 S HN -0.013 nan 8.310 nan 0.000 0.465 132 L N 1.025 122.249 121.223 0.003 0.000 2.399 132 L HA 0.590 4.938 4.340 0.014 0.000 0.265 132 L C 0.530 177.401 176.870 0.002 0.000 1.089 132 L CA -0.899 53.942 54.840 0.002 0.000 0.802 132 L CB 0.589 42.650 42.059 0.002 0.000 1.180 132 L HN 0.752 nan 8.230 nan 0.000 0.454 133 E N 1.278 121.479 120.200 0.001 0.000 2.376 133 E HA -0.010 4.349 4.350 0.014 0.000 0.266 133 E C -0.584 176.017 176.600 0.000 0.000 1.009 133 E CA 0.131 56.531 56.400 0.000 0.000 0.902 133 E CB 0.529 30.230 29.700 0.000 0.000 0.972 133 E HN 0.329 nan 8.360 nan 0.000 0.439 134 E N 1.827 122.027 120.200 0.000 0.000 2.384 134 E HA 0.177 4.536 4.350 0.014 0.000 0.266 134 E C -0.763 175.836 176.600 -0.001 0.000 1.012 134 E CA 0.088 56.488 56.400 0.000 0.000 0.901 134 E CB 0.493 30.193 29.700 0.001 0.000 0.967 134 E HN 0.541 nan 8.360 nan 0.000 0.435 135 S N 2.025 117.724 115.700 -0.002 0.000 2.634 135 S HA 0.647 5.125 4.470 0.014 0.000 0.296 135 S C 0.745 175.343 174.600 -0.003 0.000 1.104 135 S CA -0.359 57.839 58.200 -0.003 0.000 0.920 135 S CB 1.734 64.931 63.200 -0.005 0.000 1.111 135 S HN 0.489 nan 8.310 nan 0.000 0.493 136 A N 1.421 124.239 122.820 -0.004 0.000 1.902 136 A HA -0.092 4.237 4.320 0.014 0.000 0.217 136 A C 2.195 179.777 177.584 -0.005 0.000 1.181 136 A CA 1.728 53.763 52.037 -0.004 0.000 0.623 136 A CB -0.958 18.040 19.000 -0.004 0.000 0.818 136 A HN 0.941 nan 8.150 nan 0.000 0.443 137 R N -0.638 119.857 120.500 -0.007 0.000 2.091 137 R HA 0.038 4.387 4.340 0.014 0.000 0.238 137 R C 1.609 177.906 176.300 -0.006 0.000 1.136 137 R CA 1.517 57.611 56.100 -0.010 0.000 0.959 137 R CB -0.796 29.493 30.300 -0.017 0.000 0.856 137 R HN 0.709 nan 8.270 nan 0.000 0.437 138 G N -0.561 108.237 108.800 -0.004 0.000 2.611 138 G HA2 -0.433 3.536 3.960 0.014 0.000 0.301 138 G HA3 -0.433 3.536 3.960 0.014 0.000 0.301 138 G C 0.630 175.531 174.900 0.002 0.000 1.233 138 G CA 0.821 45.921 45.100 0.000 0.000 0.993 138 G HN 0.673 nan 8.290 nan 0.000 0.553 139 A N 0.996 123.822 122.820 0.010 0.000 2.278 139 A HA 0.580 4.908 4.320 0.014 0.000 0.212 139 A C 1.563 179.163 177.584 0.027 0.000 1.213 139 A CA 1.466 53.515 52.037 0.020 0.000 0.840 139 A CB -0.659 18.355 19.000 0.025 0.000 0.866 139 A HN 2.149 nan 8.150 nan 0.000 0.489 140 G N 0.091 108.899 108.800 0.013 0.000 2.335 140 G HA2 0.468 4.437 3.960 0.014 0.000 0.268 140 G HA3 0.468 4.437 3.960 0.014 0.000 0.268 140 G C 0.178 175.079 174.900 0.000 0.000 1.228 140 G CA 0.487 45.596 45.100 0.015 0.000 0.968 140 G HN 0.756 nan 8.290 nan 0.000 0.459 141 G N 0.520 109.342 108.800 0.037 0.000 2.696 141 G HA2 0.552 4.520 3.960 0.014 0.000 0.295 141 G HA3 0.552 4.520 3.960 0.014 0.000 0.295 141 G C -0.248 174.732 174.900 0.133 0.000 1.398 141 G CA -0.912 44.177 45.100 -0.018 0.000 0.920 141 G HN 0.744 nan 8.290 nan 0.000 0.492 142 F N -1.160 118.786 119.950 -0.007 0.000 3.074 142 F HA -0.200 4.335 4.527 0.014 0.000 0.287 142 F C 1.617 177.411 175.800 -0.009 0.000 0.932 142 F CA 0.659 58.654 58.000 -0.009 0.000 0.995 142 F CB -1.310 37.684 39.000 -0.010 0.000 0.966 142 F HN 0.803 nan 8.300 nan 0.000 0.721 143 G N 0.000 108.852 108.800 0.087 0.000 5.446 143 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 143 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 143 G CA 0.000 45.136 45.100 0.060 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925