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 1lv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.051 177.300 -0.416 0.000 1.155 1 P CA 0.000 62.847 63.100 -0.421 0.000 0.800 1 P CB 0.000 31.350 31.700 -0.583 0.000 0.726 2 Q N 1.304 120.988 119.800 -0.193 0.000 2.312 2 Q HA 0.638 4.960 4.340 -0.030 0.000 0.263 2 Q C -1.389 174.596 176.000 -0.024 0.000 0.995 2 Q CA -0.757 54.990 55.803 -0.094 0.000 0.853 2 Q CB 2.096 30.806 28.738 -0.046 0.000 1.300 2 Q HN 0.330 nan 8.270 nan 0.000 0.448 3 V N 3.212 123.146 119.914 0.032 0.000 2.487 3 V HA 0.407 4.509 4.120 -0.030 0.000 0.298 3 V C 0.320 176.455 176.094 0.068 0.000 1.028 3 V CA -0.704 61.638 62.300 0.071 0.000 0.860 3 V CB 1.364 33.259 31.823 0.120 0.000 0.991 3 V HN 1.005 nan 8.190 nan 0.000 0.427 4 T N 2.113 116.722 114.554 0.091 0.000 2.810 4 T HA 0.628 4.960 4.350 -0.030 0.000 0.277 4 T C 0.300 175.022 174.700 0.038 0.000 0.973 4 T CA -0.520 61.638 62.100 0.096 0.000 0.949 4 T CB 1.061 70.084 68.868 0.258 0.000 1.075 4 T HN 0.372 nan 8.240 nan 0.000 0.537 5 L N -0.533 120.626 121.223 -0.107 0.000 3.066 5 L HA 0.348 4.670 4.340 -0.030 0.000 0.265 5 L C 0.893 177.641 176.870 -0.204 0.000 1.232 5 L CA -0.537 54.210 54.840 -0.155 0.000 1.031 5 L CB -0.147 41.789 42.059 -0.204 0.000 1.379 5 L HN 0.738 nan 8.230 nan 0.000 0.563 6 W N 1.111 122.412 121.300 0.003 0.000 2.465 6 W HA -0.042 4.601 4.660 -0.030 0.000 0.268 6 W C 1.205 177.726 176.519 0.002 0.000 1.242 6 W CA 0.144 57.490 57.345 0.002 0.000 1.248 6 W CB 0.133 29.595 29.460 0.004 0.000 1.118 6 W HN 0.258 nan 8.180 nan 0.000 0.587 7 Q N -0.451 119.460 119.800 0.184 0.000 2.423 7 Q HA 0.512 4.835 4.340 -0.030 0.000 0.278 7 Q C -0.497 175.537 176.000 0.056 0.000 1.097 7 Q CA -1.219 54.651 55.803 0.111 0.000 0.809 7 Q CB 1.249 30.053 28.738 0.110 0.000 1.391 7 Q HN -0.064 nan 8.270 nan 0.000 0.428 8 R N 1.814 122.334 120.500 0.034 0.000 2.537 8 R HA 0.057 4.379 4.340 -0.030 0.000 0.281 8 R C -1.873 174.439 176.300 0.019 0.000 0.988 8 R CA -0.718 55.389 56.100 0.011 0.000 1.077 8 R CB -0.097 30.205 30.300 0.004 0.000 0.932 8 R HN 0.453 nan 8.270 nan 0.000 0.409 9 P HA 0.032 nan 4.420 nan 0.000 0.244 9 P C -0.673 176.634 177.300 0.013 0.000 1.769 9 P CA 0.292 63.405 63.100 0.022 0.000 1.102 9 P CB 0.200 31.909 31.700 0.014 0.000 1.937 10 L N 3.459 124.695 121.223 0.021 0.000 2.312 10 L HA 0.496 4.818 4.340 -0.030 0.000 0.281 10 L C 0.826 177.712 176.870 0.026 0.000 1.070 10 L CA -0.754 54.093 54.840 0.012 0.000 0.805 10 L CB 1.715 43.781 42.059 0.012 0.000 1.174 10 L HN 0.140 nan 8.230 nan 0.000 0.434 11 V N -0.662 119.258 119.914 0.010 0.000 3.130 11 V HA 0.592 4.695 4.120 -0.030 0.000 0.310 11 V C -0.221 175.880 176.094 0.011 0.000 1.158 11 V CA -0.662 61.654 62.300 0.027 0.000 1.029 11 V CB 1.941 33.775 31.823 0.017 0.000 1.057 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 4.000 118.571 114.554 0.027 0.000 2.845 12 T HA 0.721 5.053 4.350 -0.030 0.000 0.288 12 T C -0.089 174.615 174.700 0.007 0.000 0.980 12 T CA 0.068 62.177 62.100 0.015 0.000 1.071 12 T CB 0.555 69.437 68.868 0.024 0.000 0.941 12 T HN 0.981 nan 8.240 nan 0.000 0.487 13 I N -0.253 120.312 120.570 -0.008 0.000 2.647 13 I HA 0.707 4.859 4.170 -0.030 0.000 0.295 13 I C -0.731 175.377 176.117 -0.016 0.000 1.078 13 I CA -1.187 60.104 61.300 -0.015 0.000 1.048 13 I CB 2.235 40.215 38.000 -0.034 0.000 1.239 13 I HN 0.355 nan 8.210 nan 0.000 0.421 14 K N 6.487 126.879 120.400 -0.014 0.000 2.307 14 K HA 0.693 4.995 4.320 -0.030 0.000 0.263 14 K C -1.751 174.834 176.600 -0.024 0.000 0.973 14 K CA -0.709 55.569 56.287 -0.016 0.000 0.846 14 K CB 2.050 34.545 32.500 -0.009 0.000 1.100 14 K HN 0.859 nan 8.250 nan 0.000 0.438 15 I N 2.651 123.200 120.570 -0.034 0.000 2.644 15 I HA 0.328 4.480 4.170 -0.030 0.000 0.291 15 I C 0.191 176.277 176.117 -0.052 0.000 1.180 15 I CA 0.018 61.290 61.300 -0.046 0.000 1.040 15 I CB 1.714 39.677 38.000 -0.062 0.000 1.255 15 I HN 0.887 nan 8.210 nan 0.000 0.422 16 G N 4.803 113.574 108.800 -0.048 0.000 2.305 16 G HA2 -0.122 3.820 3.960 -0.030 0.000 0.287 16 G HA3 -0.122 3.820 3.960 -0.030 0.000 0.287 16 G C 1.042 175.922 174.900 -0.034 0.000 1.036 16 G CA 0.568 45.639 45.100 -0.047 0.000 0.887 16 G HN 2.114 nan 8.290 nan 0.000 0.505 17 G N -2.116 106.669 108.800 -0.025 0.000 2.184 17 G HA2 -0.255 3.687 3.960 -0.030 0.000 0.264 17 G HA3 -0.255 3.687 3.960 -0.030 0.000 0.264 17 G C 0.303 175.191 174.900 -0.020 0.000 0.975 17 G CA 1.344 46.432 45.100 -0.019 0.000 0.642 17 G HN 1.253 nan 8.290 nan 0.000 0.536 18 Q N -0.559 119.224 119.800 -0.028 0.000 2.301 18 Q HA 0.765 5.088 4.340 -0.030 0.000 0.267 18 Q C 0.007 175.992 176.000 -0.025 0.000 1.035 18 Q CA -0.816 54.971 55.803 -0.027 0.000 0.856 18 Q CB 1.909 30.626 28.738 -0.035 0.000 1.337 18 Q HN 0.311 nan 8.270 nan 0.000 0.450 19 L N 1.799 123.009 121.223 -0.020 0.000 2.295 19 L HA 0.585 4.907 4.340 -0.030 0.000 0.285 19 L C -0.356 176.502 176.870 -0.019 0.000 1.035 19 L CA -0.474 54.356 54.840 -0.016 0.000 0.806 19 L CB 0.902 42.955 42.059 -0.010 0.000 1.214 19 L HN 0.481 nan 8.230 nan 0.000 0.426 20 K N 2.255 122.643 120.400 -0.020 0.000 2.533 20 K HA 0.502 4.804 4.320 -0.030 0.000 0.272 20 K C -1.267 175.321 176.600 -0.019 0.000 0.985 20 K CA -0.968 55.305 56.287 -0.023 0.000 0.876 20 K CB 2.775 35.255 32.500 -0.033 0.000 1.452 20 K HN 0.440 nan 8.250 nan 0.000 0.439 21 E N 0.618 120.807 120.200 -0.018 0.000 2.191 21 E HA 0.614 4.946 4.350 -0.030 0.000 0.274 21 E C -1.171 175.414 176.600 -0.025 0.000 0.948 21 E CA -0.750 55.641 56.400 -0.015 0.000 0.802 21 E CB 2.072 31.768 29.700 -0.008 0.000 1.137 21 E HN 0.600 nan 8.360 nan 0.000 0.397 22 A N 2.429 125.231 122.820 -0.029 0.000 2.556 22 A HA 0.566 4.868 4.320 -0.030 0.000 0.294 22 A C -1.595 175.963 177.584 -0.044 0.000 1.091 22 A CA -0.702 51.311 52.037 -0.041 0.000 0.704 22 A CB 1.266 20.234 19.000 -0.054 0.000 1.300 22 A HN 0.466 nan 8.150 nan 0.000 0.406 23 L N 1.170 122.364 121.223 -0.049 0.000 2.275 23 L HA 0.538 4.860 4.340 -0.030 0.000 0.288 23 L C -0.725 176.104 176.870 -0.070 0.000 1.046 23 L CA -0.295 54.515 54.840 -0.050 0.000 0.805 23 L CB 0.896 42.928 42.059 -0.045 0.000 1.193 23 L HN 0.596 nan 8.230 nan 0.000 0.426 24 L N 5.031 126.210 121.223 -0.075 0.000 2.407 24 L HA 0.222 4.544 4.340 -0.030 0.000 0.282 24 L C -0.355 176.466 176.870 -0.082 0.000 1.110 24 L CA 0.042 54.821 54.840 -0.101 0.000 0.863 24 L CB 0.078 42.072 42.059 -0.109 0.000 1.207 24 L HN 0.575 nan 8.230 nan 0.000 0.454 25 D N 2.172 122.520 120.400 -0.087 0.000 2.460 25 D HA 0.098 4.720 4.640 -0.030 0.000 0.232 25 D C 1.254 177.506 176.300 -0.080 0.000 1.079 25 D CA -0.322 53.632 54.000 -0.076 0.000 0.864 25 D CB 1.462 42.220 40.800 -0.070 0.000 1.048 25 D HN 0.574 nan 8.370 nan 0.000 0.523 26 T N -0.257 114.252 114.554 -0.075 0.000 3.035 26 T HA 0.006 4.338 4.350 -0.030 0.000 0.268 26 T C 1.695 176.356 174.700 -0.065 0.000 1.109 26 T CA 0.623 62.680 62.100 -0.073 0.000 1.119 26 T CB 0.085 68.915 68.868 -0.064 0.000 0.900 26 T HN 0.293 nan 8.240 nan 0.000 0.503 27 G N 0.631 109.393 108.800 -0.063 0.000 2.920 27 G HA2 0.500 4.442 3.960 -0.030 0.000 0.208 27 G HA3 0.500 4.442 3.960 -0.030 0.000 0.208 27 G C 0.396 175.267 174.900 -0.049 0.000 1.159 27 G CA 0.043 45.110 45.100 -0.055 0.000 0.784 27 G HN 0.826 nan 8.290 nan 0.000 0.535 28 A N 0.215 123.003 122.820 -0.053 0.000 2.318 28 A HA 0.561 4.863 4.320 -0.030 0.000 0.324 28 A C 0.603 178.159 177.584 -0.047 0.000 1.170 28 A CA -0.538 51.471 52.037 -0.047 0.000 0.810 28 A CB 1.096 20.066 19.000 -0.050 0.000 1.198 28 A HN 0.042 nan 8.150 nan 0.000 0.484 29 D N 0.860 121.240 120.400 -0.033 0.000 2.123 29 D HA -0.048 4.575 4.640 -0.030 0.000 0.200 29 D C -0.062 176.218 176.300 -0.032 0.000 0.976 29 D CA 1.338 55.321 54.000 -0.029 0.000 0.831 29 D CB 0.188 40.980 40.800 -0.012 0.000 0.974 29 D HN 0.655 nan 8.370 nan 0.000 0.469 30 D N 0.196 120.581 120.400 -0.025 0.000 2.385 30 D HA 0.242 4.864 4.640 -0.030 0.000 0.254 30 D C -0.166 176.115 176.300 -0.032 0.000 1.053 30 D CA -0.208 53.780 54.000 -0.021 0.000 0.992 30 D CB 1.265 42.063 40.800 -0.003 0.000 1.145 30 D HN -0.254 nan 8.370 nan 0.000 0.523 31 T N 0.534 115.070 114.554 -0.029 0.000 2.749 31 T HA 0.425 4.757 4.350 -0.030 0.000 0.287 31 T C -0.216 174.468 174.700 -0.026 0.000 0.970 31 T CA -0.541 61.536 62.100 -0.039 0.000 0.980 31 T CB 0.916 69.757 68.868 -0.045 0.000 0.924 31 T HN 0.064 nan 8.240 nan 0.000 0.456 32 V N 5.577 125.471 119.914 -0.033 0.000 2.444 32 V HA 0.533 4.635 4.120 -0.030 0.000 0.294 32 V C -0.376 175.694 176.094 -0.039 0.000 1.022 32 V CA -0.876 61.407 62.300 -0.027 0.000 0.850 32 V CB 1.411 33.221 31.823 -0.022 0.000 0.992 32 V HN 0.723 nan 8.190 nan 0.000 0.426 33 L N 3.864 125.060 121.223 -0.045 0.000 2.342 33 L HA 0.579 4.901 4.340 -0.030 0.000 0.271 33 L C 0.612 177.447 176.870 -0.058 0.000 1.008 33 L CA -0.754 54.052 54.840 -0.057 0.000 0.818 33 L CB 1.955 43.968 42.059 -0.076 0.000 1.296 33 L HN 0.810 nan 8.230 nan 0.000 0.427 34 E N 0.581 120.749 120.200 -0.055 0.000 2.442 34 E HA -0.021 4.311 4.350 -0.030 0.000 0.260 34 E C -0.456 176.105 176.600 -0.065 0.000 1.148 34 E CA -0.663 55.706 56.400 -0.051 0.000 0.976 34 E CB 0.509 30.183 29.700 -0.043 0.000 0.967 34 E HN 0.376 nan 8.360 nan 0.000 0.454 35 E N 1.576 121.739 120.200 -0.062 0.000 2.558 35 E HA 0.021 4.353 4.350 -0.030 0.000 0.255 35 E C -0.549 176.002 176.600 -0.081 0.000 0.968 35 E CA 0.701 57.055 56.400 -0.077 0.000 0.939 35 E CB 0.114 29.775 29.700 -0.065 0.000 0.921 35 E HN 0.528 nan 8.360 nan 0.000 0.477 36 M N 1.568 121.104 119.600 -0.107 0.000 2.534 36 M HA 0.356 4.818 4.480 -0.030 0.000 0.280 36 M C -0.751 175.473 176.300 -0.126 0.000 1.217 36 M CA -0.854 54.383 55.300 -0.104 0.000 0.893 36 M CB 1.801 34.336 32.600 -0.108 0.000 1.730 36 M HN 0.170 nan 8.290 nan 0.000 0.483 37 S N 2.306 117.950 115.700 -0.093 0.000 2.481 37 S HA 0.499 4.951 4.470 -0.030 0.000 0.282 37 S C -0.828 173.704 174.600 -0.114 0.000 1.243 37 S CA -0.266 57.887 58.200 -0.078 0.000 1.078 37 S CB -0.399 62.776 63.200 -0.042 0.000 0.916 37 S HN 0.594 nan 8.310 nan 0.000 0.495 38 L N 7.446 128.583 121.223 -0.143 0.000 2.385 38 L HA 0.531 4.853 4.340 -0.030 0.000 0.273 38 L C -1.961 174.909 176.870 -0.001 0.000 0.990 38 L CA -1.953 52.764 54.840 -0.206 0.000 0.821 38 L CB 2.357 44.020 42.059 -0.659 0.000 1.279 38 L HN 0.552 nan 8.230 nan 0.000 0.412 39 P HA 0.511 nan 4.420 nan 0.000 0.279 39 P C -0.185 177.249 177.300 0.223 0.000 1.239 39 P CA 0.175 63.347 63.100 0.120 0.000 0.789 39 P CB 1.778 33.518 31.700 0.066 0.000 0.933 40 G N 0.975 109.925 108.800 0.250 0.000 2.354 40 G HA2 0.008 3.951 3.960 -0.030 0.000 0.582 40 G HA3 0.008 3.951 3.960 -0.030 0.000 0.582 40 G C -1.434 173.612 174.900 0.243 0.000 1.316 40 G CA -0.990 44.261 45.100 0.253 0.000 0.995 40 G HN 0.786 nan 8.290 nan 0.000 0.573 41 R N 0.061 120.628 120.500 0.112 0.000 2.404 41 R HA 0.647 4.969 4.340 -0.030 0.000 0.291 41 R C 0.127 176.350 176.300 -0.128 0.000 1.025 41 R CA -0.672 55.417 56.100 -0.018 0.000 0.991 41 R CB 0.657 30.918 30.300 -0.065 0.000 1.053 41 R HN 0.849 nan 8.270 nan 0.000 0.479 42 W N 2.241 123.298 121.300 -0.406 0.000 2.967 42 W HA 0.548 5.203 4.660 -0.008 0.000 0.342 42 W C -1.554 174.800 176.519 -0.275 0.000 1.162 42 W CA -1.227 55.781 57.345 -0.562 0.000 1.085 42 W CB 0.632 29.538 29.460 -0.923 0.000 1.460 42 W HN 0.353 nan 8.180 nan 0.000 0.584 43 K N 1.135 121.577 120.400 0.071 0.000 2.507 43 K HA 0.373 4.675 4.320 -0.030 0.000 0.251 43 K C -2.748 173.978 176.600 0.210 0.000 0.943 43 K CA -1.741 54.542 56.287 -0.006 0.000 0.794 43 K CB 2.678 35.161 32.500 -0.029 0.000 1.188 43 K HN -0.124 nan 8.250 nan 0.000 0.428 44 P HA 0.040 nan 4.420 nan 0.000 0.267 44 P C -1.033 176.347 177.300 0.135 0.000 1.200 44 P CA -0.027 63.232 63.100 0.265 0.000 0.772 44 P CB 0.572 32.387 31.700 0.192 0.000 0.855 45 K N 1.703 122.176 120.400 0.121 0.000 2.642 45 K HA 0.528 4.830 4.320 -0.030 0.000 0.290 45 K C -1.633 175.007 176.600 0.067 0.000 1.006 45 K CA -0.647 55.684 56.287 0.073 0.000 0.869 45 K CB 1.256 33.798 32.500 0.070 0.000 1.499 45 K HN 0.336 nan 8.250 nan 0.000 0.403 46 M N 3.792 123.418 119.600 0.044 0.000 2.535 46 M HA 0.543 5.005 4.480 -0.030 0.000 0.314 46 M C -0.545 175.785 176.300 0.051 0.000 1.153 46 M CA -1.016 54.315 55.300 0.052 0.000 0.924 46 M CB 1.903 34.511 32.600 0.013 0.000 1.710 46 M HN 0.566 nan 8.290 nan 0.000 0.451 47 I N -1.228 119.387 120.570 0.076 0.000 2.828 47 I HA 0.985 5.138 4.170 -0.030 0.000 0.302 47 I C -0.279 175.893 176.117 0.092 0.000 1.101 47 I CA -0.825 60.512 61.300 0.062 0.000 1.031 47 I CB 2.138 40.164 38.000 0.044 0.000 1.231 47 I HN 0.668 nan 8.210 nan 0.000 0.427 48 G N 1.698 110.541 108.800 0.071 0.000 2.434 48 G HA2 0.797 4.739 3.960 -0.030 0.000 0.330 48 G HA3 0.797 4.739 3.960 -0.030 0.000 0.330 48 G C -0.527 174.397 174.900 0.040 0.000 1.155 48 G CA -0.463 44.687 45.100 0.084 0.000 0.917 48 G HN 1.178 nan 8.290 nan 0.000 0.493 49 G N -1.000 107.817 108.800 0.027 0.000 2.561 49 G HA2 0.456 4.398 3.960 -0.030 0.000 0.310 49 G HA3 0.456 4.398 3.960 -0.030 0.000 0.310 49 G C -1.175 173.713 174.900 -0.022 0.000 1.292 49 G CA -0.925 44.169 45.100 -0.009 0.000 0.811 49 G HN 0.668 nan 8.290 nan 0.000 0.482 50 I N 1.129 121.670 120.570 -0.048 0.000 2.529 50 I HA 0.398 4.550 4.170 -0.030 0.000 0.284 50 I C 1.493 177.564 176.117 -0.076 0.000 1.082 50 I CA 1.696 62.962 61.300 -0.056 0.000 1.406 50 I CB 1.284 39.242 38.000 -0.070 0.000 1.405 50 I HN 1.289 nan 8.210 nan 0.000 0.548 51 G N 3.700 112.465 108.800 -0.059 0.000 2.258 51 G HA2 -0.085 3.857 3.960 -0.030 0.000 0.233 51 G HA3 -0.085 3.857 3.960 -0.030 0.000 0.233 51 G C 0.386 175.232 174.900 -0.090 0.000 1.006 51 G CA -0.123 44.939 45.100 -0.064 0.000 0.620 51 G HN 1.409 nan 8.290 nan 0.000 0.511 52 G N -1.044 107.702 108.800 -0.090 0.000 2.332 52 G HA2 0.592 4.534 3.960 -0.030 0.000 0.265 52 G HA3 0.592 4.534 3.960 -0.030 0.000 0.265 52 G C -0.677 174.179 174.900 -0.074 0.000 1.329 52 G CA -0.013 44.987 45.100 -0.166 0.000 0.949 52 G HN 1.686 nan 8.290 nan 0.000 0.476 53 F N 0.062 120.013 119.950 0.002 0.000 2.546 53 F HA 0.900 5.411 4.527 -0.028 0.000 0.320 53 F C 0.024 175.827 175.800 0.005 0.000 1.076 53 F CA -1.684 56.317 58.000 0.002 0.000 0.928 53 F CB 1.485 40.488 39.000 0.005 0.000 1.189 53 F HN 0.745 nan 8.300 nan 0.000 0.465 54 I N -0.653 120.065 120.570 0.246 0.000 2.934 54 I HA 0.588 4.740 4.170 -0.030 0.000 0.306 54 I C -1.139 175.077 176.117 0.165 0.000 1.110 54 I CA -1.178 60.219 61.300 0.163 0.000 1.019 54 I CB 2.373 40.408 38.000 0.059 0.000 1.227 54 I HN 0.564 nan 8.210 nan 0.000 0.434 55 K N 3.826 124.306 120.400 0.133 0.000 2.211 55 K HA 0.634 4.936 4.320 -0.030 0.000 0.275 55 K C -0.923 175.717 176.600 0.067 0.000 1.024 55 K CA -0.399 55.951 56.287 0.105 0.000 0.887 55 K CB 1.799 34.363 32.500 0.106 0.000 1.084 55 K HN 0.678 nan 8.250 nan 0.000 0.463 56 V N 1.250 121.204 119.914 0.067 0.000 3.130 56 V HA 0.648 4.750 4.120 -0.030 0.000 0.310 56 V C -0.916 175.219 176.094 0.069 0.000 1.158 56 V CA -1.310 61.016 62.300 0.042 0.000 1.029 56 V CB 1.977 33.826 31.823 0.044 0.000 1.057 56 V HN 0.605 nan 8.190 nan 0.000 0.436 57 R N 1.974 122.485 120.500 0.018 0.000 2.368 57 R HA 0.522 4.844 4.340 -0.030 0.000 0.302 57 R C -0.587 175.817 176.300 0.172 0.000 1.002 57 R CA -0.403 55.733 56.100 0.060 0.000 0.929 57 R CB 1.160 31.216 30.300 -0.406 0.000 1.073 57 R HN 0.996 nan 8.270 nan 0.000 0.464 58 Q N 2.659 122.564 119.800 0.175 0.000 2.325 58 Q HA 0.309 4.631 4.340 -0.030 0.000 0.262 58 Q C -1.396 174.664 176.000 0.099 0.000 0.968 58 Q CA -0.577 55.324 55.803 0.162 0.000 0.877 58 Q CB 0.900 29.703 28.738 0.109 0.000 1.253 58 Q HN 0.492 nan 8.270 nan 0.000 0.448 59 Y N 2.537 122.894 120.300 0.095 0.000 2.328 59 Y HA 0.322 4.858 4.550 -0.023 0.000 0.336 59 Y C -0.172 175.762 175.900 0.057 0.000 0.960 59 Y CA -0.869 57.285 58.100 0.091 0.000 1.134 59 Y CB 1.424 39.923 38.460 0.066 0.000 1.166 59 Y HN 0.563 nan 8.280 nan 0.000 0.464 60 D N 2.383 122.888 120.400 0.175 0.000 2.387 60 D HA 0.145 4.768 4.640 -0.030 0.000 0.255 60 D C 0.006 176.371 176.300 0.107 0.000 1.081 60 D CA -0.247 53.821 54.000 0.113 0.000 0.994 60 D CB 1.000 41.843 40.800 0.072 0.000 1.127 60 D HN 0.462 nan 8.370 nan 0.000 0.513 61 Q N -0.360 119.485 119.800 0.075 0.000 2.461 61 Q HA -0.172 4.150 4.340 -0.030 0.000 0.273 61 Q C -0.330 175.708 176.000 0.063 0.000 1.163 61 Q CA 0.669 56.509 55.803 0.062 0.000 0.929 61 Q CB -1.210 27.563 28.738 0.058 0.000 1.334 61 Q HN 0.434 nan 8.270 nan 0.000 0.499 62 I N 0.951 121.559 120.570 0.063 0.000 2.428 62 I HA 0.193 4.345 4.170 -0.030 0.000 0.289 62 I C 0.854 176.982 176.117 0.018 0.000 1.019 62 I CA -0.840 60.484 61.300 0.040 0.000 1.351 62 I CB 0.736 38.748 38.000 0.020 0.000 1.412 62 I HN 0.136 nan 8.210 nan 0.000 0.513 63 L N 7.998 129.226 121.223 0.009 0.000 2.334 63 L HA 0.599 4.921 4.340 -0.030 0.000 0.277 63 L C -0.551 176.314 176.870 -0.009 0.000 1.075 63 L CA 0.098 54.941 54.840 0.005 0.000 0.804 63 L CB 1.030 43.094 42.059 0.008 0.000 1.174 63 L HN 0.556 nan 8.230 nan 0.000 0.438 64 I N 3.249 123.815 120.570 -0.007 0.000 2.692 64 I HA 0.385 4.537 4.170 -0.030 0.000 0.293 64 I C -1.354 174.760 176.117 -0.005 0.000 1.200 64 I CA -0.375 60.915 61.300 -0.016 0.000 1.036 64 I CB 1.884 39.867 38.000 -0.029 0.000 1.258 64 I HN 0.667 nan 8.210 nan 0.000 0.421 65 E N 7.815 128.013 120.200 -0.003 0.000 2.145 65 E HA 0.498 4.830 4.350 -0.030 0.000 0.270 65 E C -1.213 175.396 176.600 0.015 0.000 0.906 65 E CA -0.612 55.796 56.400 0.014 0.000 0.761 65 E CB 2.296 32.002 29.700 0.011 0.000 1.116 65 E HN 0.444 nan 8.360 nan 0.000 0.408 66 I N 2.074 122.666 120.570 0.036 0.000 2.382 66 I HA 0.157 4.309 4.170 -0.030 0.000 0.286 66 I C 0.041 176.241 176.117 0.138 0.000 1.002 66 I CA -0.810 60.500 61.300 0.016 0.000 1.135 66 I CB 1.312 39.259 38.000 -0.087 0.000 1.288 66 I HN 0.680 nan 8.210 nan 0.000 0.448 67 C N 5.780 125.165 119.300 0.143 0.000 3.886 67 C HA -0.169 4.273 4.460 -0.030 0.000 0.295 67 C C 1.717 176.858 174.990 0.252 0.000 1.411 67 C CA 0.880 60.047 59.018 0.250 0.000 2.059 67 C CB -2.524 25.486 27.740 0.450 0.000 1.329 67 C HN 1.315 nan 8.230 nan 0.000 0.670 68 G N -1.037 107.819 108.800 0.095 0.000 2.304 68 G HA2 -0.271 3.671 3.960 -0.030 0.000 0.252 68 G HA3 -0.271 3.671 3.960 -0.030 0.000 0.252 68 G C -0.251 174.572 174.900 -0.128 0.000 1.014 68 G CA 0.699 45.771 45.100 -0.046 0.000 0.619 68 G HN 0.887 nan 8.290 nan 0.000 0.525 69 H N 1.666 120.772 119.070 0.061 0.000 2.668 69 H HA 0.579 5.117 4.556 -0.030 0.000 0.303 69 H C 0.648 175.987 175.328 0.018 0.000 1.074 69 H CA -0.004 56.074 56.048 0.049 0.000 1.406 69 H CB 0.803 30.610 29.762 0.075 0.000 1.442 69 H HN 0.354 nan 8.280 nan 0.000 0.482 70 K N 1.867 122.323 120.400 0.093 0.000 2.202 70 K HA 0.697 4.999 4.320 -0.030 0.000 0.264 70 K C -0.414 176.221 176.600 0.057 0.000 1.010 70 K CA -0.546 55.774 56.287 0.055 0.000 0.940 70 K CB 1.089 33.609 32.500 0.033 0.000 0.983 70 K HN 0.695 nan 8.250 nan 0.000 0.475 71 A N 2.259 125.098 122.820 0.031 0.000 2.594 71 A HA 0.566 4.868 4.320 -0.030 0.000 0.296 71 A C -1.371 176.221 177.584 0.013 0.000 1.061 71 A CA -0.750 51.299 52.037 0.020 0.000 0.689 71 A CB 0.979 19.978 19.000 -0.001 0.000 1.280 71 A HN 0.615 nan 8.150 nan 0.000 0.406 72 I N 1.257 121.838 120.570 0.018 0.000 2.465 72 I HA 0.739 4.891 4.170 -0.030 0.000 0.291 72 I C 0.582 176.711 176.117 0.021 0.000 1.014 72 I CA -0.234 61.079 61.300 0.021 0.000 1.093 72 I CB 2.333 40.351 38.000 0.029 0.000 1.267 72 I HN 1.045 nan 8.210 nan 0.000 0.431 73 G N 3.088 111.901 108.800 0.021 0.000 2.428 73 G HA2 0.313 4.255 3.960 -0.030 0.000 0.304 73 G HA3 0.313 4.255 3.960 -0.030 0.000 0.304 73 G C -1.321 173.600 174.900 0.035 0.000 1.303 73 G CA -0.508 44.607 45.100 0.024 0.000 0.825 73 G HN 0.352 nan 8.290 nan 0.000 0.484 74 T N 0.163 114.740 114.554 0.038 0.000 2.884 74 T HA 0.524 4.856 4.350 -0.030 0.000 0.298 74 T C -0.202 174.528 174.700 0.050 0.000 0.998 74 T CA -0.008 62.127 62.100 0.058 0.000 1.124 74 T CB 1.403 70.303 68.868 0.054 0.000 0.931 74 T HN 0.545 nan 8.240 nan 0.000 0.531 75 V N 4.508 124.471 119.914 0.082 0.000 2.588 75 V HA 0.454 4.557 4.120 -0.030 0.000 0.304 75 V C -0.448 175.710 176.094 0.106 0.000 1.042 75 V CA -0.885 61.447 62.300 0.054 0.000 0.877 75 V CB 1.837 33.660 31.823 0.000 0.000 0.996 75 V HN 0.706 nan 8.190 nan 0.000 0.425 76 L N 5.060 126.320 121.223 0.061 0.000 2.296 76 L HA 0.656 4.978 4.340 -0.030 0.000 0.286 76 L C -0.709 176.180 176.870 0.033 0.000 1.023 76 L CA -0.789 54.099 54.840 0.079 0.000 0.812 76 L CB 1.853 43.943 42.059 0.051 0.000 1.223 76 L HN 0.330 nan 8.230 nan 0.000 0.421 77 V N 2.429 122.371 119.914 0.046 0.000 2.398 77 V HA 0.908 5.011 4.120 -0.030 0.000 0.286 77 V C 0.450 176.524 176.094 -0.032 0.000 1.026 77 V CA -0.224 62.059 62.300 -0.028 0.000 0.868 77 V CB 1.275 33.048 31.823 -0.083 0.000 0.982 77 V HN 0.985 nan 8.190 nan 0.000 0.443 78 G N 4.862 113.638 108.800 -0.039 0.000 2.489 78 G HA2 0.507 4.449 3.960 -0.030 0.000 0.305 78 G HA3 0.507 4.449 3.960 -0.030 0.000 0.305 78 G C -3.115 171.767 174.900 -0.030 0.000 1.311 78 G CA -0.662 44.419 45.100 -0.033 0.000 0.813 78 G HN 0.402 nan 8.290 nan 0.000 0.480 79 P HA 0.201 nan 4.420 nan 0.000 0.231 79 P C -0.125 177.164 177.300 -0.020 0.000 1.756 79 P CA 0.329 63.419 63.100 -0.018 0.000 0.990 79 P CB -0.428 31.267 31.700 -0.008 0.000 1.973 80 T N 3.411 117.949 114.554 -0.026 0.000 2.882 80 T HA 0.263 4.595 4.350 -0.030 0.000 0.287 80 T C -0.833 173.846 174.700 -0.034 0.000 0.992 80 T CA -1.202 60.879 62.100 -0.033 0.000 1.076 80 T CB 1.132 69.978 68.868 -0.036 0.000 0.961 80 T HN 0.212 nan 8.240 nan 0.000 0.490 81 P HA 0.113 nan 4.420 nan 0.000 0.231 81 P C -0.254 177.025 177.300 -0.035 0.000 1.168 81 P CA 0.396 63.474 63.100 -0.037 0.000 0.779 81 P CB 0.351 32.017 31.700 -0.057 0.000 0.844 82 V N 0.330 120.219 119.914 -0.042 0.000 2.851 82 V HA 0.232 4.334 4.120 -0.030 0.000 0.307 82 V C -0.378 175.690 176.094 -0.042 0.000 1.129 82 V CA -1.089 61.188 62.300 -0.039 0.000 0.932 82 V CB 1.960 33.757 31.823 -0.043 0.000 1.024 82 V HN -0.096 nan 8.190 nan 0.000 0.426 83 N N 3.154 121.830 118.700 -0.041 0.000 2.483 83 N HA 0.441 5.163 4.740 -0.030 0.000 0.264 83 N C -0.764 174.717 175.510 -0.049 0.000 1.197 83 N CA 0.296 53.319 53.050 -0.045 0.000 0.927 83 N CB 1.100 39.560 38.487 -0.045 0.000 1.065 83 N HN 0.585 nan 8.380 nan 0.000 0.461 84 I N 2.933 123.472 120.570 -0.053 0.000 2.465 84 I HA 0.295 4.447 4.170 -0.030 0.000 0.291 84 I C -0.364 175.714 176.117 -0.066 0.000 1.014 84 I CA -0.726 60.539 61.300 -0.058 0.000 1.093 84 I CB 1.830 39.797 38.000 -0.054 0.000 1.267 84 I HN 0.163 nan 8.210 nan 0.000 0.431 85 I N 5.491 126.013 120.570 -0.080 0.000 2.307 85 I HA 0.358 4.510 4.170 -0.030 0.000 0.289 85 I C 0.815 176.871 176.117 -0.101 0.000 1.021 85 I CA -0.023 61.219 61.300 -0.097 0.000 1.224 85 I CB 0.596 38.520 38.000 -0.127 0.000 1.376 85 I HN 0.603 nan 8.210 nan 0.000 0.470 86 G N 5.605 114.352 108.800 -0.090 0.000 2.543 86 G HA2 0.343 4.285 3.960 -0.030 0.000 0.290 86 G HA3 0.343 4.285 3.960 -0.030 0.000 0.290 86 G C 0.891 175.723 174.900 -0.115 0.000 1.310 86 G CA -0.494 44.553 45.100 -0.089 0.000 1.025 86 G HN 0.574 nan 8.290 nan 0.000 0.502 87 R N 0.135 120.567 120.500 -0.113 0.000 2.152 87 R HA -0.132 4.190 4.340 -0.030 0.000 0.232 87 R C 2.452 178.641 176.300 -0.184 0.000 1.117 87 R CA 1.394 57.400 56.100 -0.156 0.000 0.981 87 R CB -0.184 30.037 30.300 -0.133 0.000 0.870 87 R HN 0.710 nan 8.270 nan 0.000 0.451 88 N N 1.231 119.857 118.700 -0.124 0.000 2.137 88 N HA -0.214 4.508 4.740 -0.030 0.000 0.190 88 N C 1.601 177.029 175.510 -0.137 0.000 1.017 88 N CA 1.548 54.533 53.050 -0.108 0.000 0.859 88 N CB -0.355 38.102 38.487 -0.050 0.000 1.002 88 N HN 0.299 nan 8.380 nan 0.000 0.428 89 L N -0.106 121.035 121.223 -0.137 0.000 2.253 89 L HA 0.187 4.509 4.340 -0.030 0.000 0.205 89 L C 2.524 179.276 176.870 -0.195 0.000 1.078 89 L CA 0.071 54.828 54.840 -0.139 0.000 0.805 89 L CB -0.217 41.776 42.059 -0.111 0.000 0.963 89 L HN 0.007 nan 8.230 nan 0.000 0.459 90 L N 0.158 121.247 121.223 -0.224 0.000 2.079 90 L HA -0.221 4.102 4.340 -0.030 0.000 0.210 90 L C 2.768 179.456 176.870 -0.303 0.000 1.081 90 L CA 2.006 56.690 54.840 -0.260 0.000 0.752 90 L CB -1.036 40.882 42.059 -0.234 0.000 0.896 90 L HN 0.461 nan 8.230 nan 0.000 0.433 91 T N -3.756 110.542 114.554 -0.427 0.000 2.915 91 T HA -0.202 4.130 4.350 -0.030 0.000 0.269 91 T C 1.730 176.187 174.700 -0.405 0.000 1.071 91 T CA 0.845 62.542 62.100 -0.672 0.000 1.132 91 T CB -0.227 67.796 68.868 -1.409 0.000 0.878 91 T HN 0.391 nan 8.240 nan 0.000 0.479 92 Q N 0.883 120.530 119.800 -0.256 0.000 2.297 92 Q HA 0.136 4.458 4.340 -0.030 0.000 0.204 92 Q C 2.023 177.995 176.000 -0.048 0.000 0.962 92 Q CA 0.997 56.747 55.803 -0.089 0.000 0.879 92 Q CB -0.318 28.387 28.738 -0.054 0.000 0.947 92 Q HN 0.834 nan 8.270 nan 0.000 0.462 93 I N -4.174 116.332 120.570 -0.108 0.000 3.884 93 I HA 0.417 4.569 4.170 -0.030 0.000 0.330 93 I C 0.619 176.701 176.117 -0.059 0.000 1.451 93 I CA 0.117 61.357 61.300 -0.100 0.000 1.165 93 I CB -0.126 37.740 38.000 -0.223 0.000 1.097 93 I HN 0.078 nan 8.210 nan 0.000 0.404 94 G N 2.360 111.139 108.800 -0.034 0.000 2.249 94 G HA2 -0.342 3.601 3.960 -0.030 0.000 0.273 94 G HA3 -0.342 3.601 3.960 -0.030 0.000 0.273 94 G C 0.040 174.954 174.900 0.024 0.000 1.036 94 G CA 0.497 45.609 45.100 0.019 0.000 0.824 94 G HN 0.524 nan 8.290 nan 0.000 0.504 95 M N 2.010 121.587 119.600 -0.038 0.000 2.238 95 M HA 0.493 4.955 4.480 -0.030 0.000 0.350 95 M C 0.984 177.282 176.300 -0.003 0.000 1.321 95 M CA 0.906 56.205 55.300 -0.003 0.000 1.097 95 M CB 0.498 33.028 32.600 -0.116 0.000 1.713 95 M HN 0.633 nan 8.290 nan 0.000 0.455 96 T N 3.049 117.631 114.554 0.047 0.000 2.907 96 T HA 0.701 5.033 4.350 -0.030 0.000 0.292 96 T C -1.244 173.488 174.700 0.054 0.000 1.043 96 T CA -1.062 61.064 62.100 0.044 0.000 1.003 96 T CB 1.387 70.287 68.868 0.052 0.000 1.084 96 T HN 0.546 nan 8.240 nan 0.000 0.483 97 L N 2.736 123.998 121.223 0.065 0.000 2.316 97 L HA 0.505 4.827 4.340 -0.030 0.000 0.280 97 L C -0.975 175.977 176.870 0.136 0.000 1.006 97 L CA -0.770 54.127 54.840 0.095 0.000 0.836 97 L CB 0.672 42.789 42.059 0.096 0.000 1.221 97 L HN 0.704 nan 8.230 nan 0.000 0.418 98 N N 6.333 125.100 118.700 0.111 0.000 2.417 98 N HA 0.548 5.270 4.740 -0.030 0.000 0.274 98 N C -0.923 174.665 175.510 0.130 0.000 0.987 98 N CA -0.120 52.969 53.050 0.064 0.000 0.912 98 N CB 1.793 40.290 38.487 0.017 0.000 1.177 98 N HN 0.511 nan 8.380 nan 0.000 0.490 1002 Q N 0.763 120.468 119.800 -0.158 0.000 2.333 1002 Q HA 0.601 4.924 4.340 -0.030 0.000 0.267 1002 Q C -1.420 174.582 176.000 0.003 0.000 1.012 1002 Q CA -0.699 55.069 55.803 -0.059 0.000 0.824 1002 Q CB 1.879 30.603 28.738 -0.024 0.000 1.290 1002 Q HN 0.307 nan 8.270 nan 0.000 0.449 1003 V N 3.504 123.456 119.914 0.063 0.000 2.409 1003 V HA 0.351 4.453 4.120 -0.030 0.000 0.291 1003 V C 0.380 176.527 176.094 0.088 0.000 1.020 1003 V CA -0.735 61.624 62.300 0.099 0.000 0.848 1003 V CB 1.192 33.111 31.823 0.161 0.000 0.990 1003 V HN 0.973 nan 8.190 nan 0.000 0.430 1004 T N 2.304 116.923 114.554 0.108 0.000 2.816 1004 T HA 0.563 4.895 4.350 -0.030 0.000 0.282 1004 T C 0.422 175.161 174.700 0.065 0.000 0.993 1004 T CA -0.423 61.749 62.100 0.120 0.000 0.994 1004 T CB 1.007 70.043 68.868 0.280 0.000 1.025 1004 T HN 0.366 nan 8.240 nan 0.000 0.529 1005 L N -0.162 121.017 121.223 -0.074 0.000 2.818 1005 L HA 0.337 4.659 4.340 -0.030 0.000 0.243 1005 L C 1.129 177.894 176.870 -0.175 0.000 1.185 1005 L CA -0.496 54.263 54.840 -0.136 0.000 0.988 1005 L CB -0.222 41.718 42.059 -0.198 0.000 1.292 1005 L HN 0.751 nan 8.230 nan 0.000 0.519 1006 W N 0.747 122.050 121.300 0.005 0.000 2.421 1006 W HA -0.042 4.600 4.660 -0.031 0.000 0.270 1006 W C 0.869 177.390 176.519 0.003 0.000 1.233 1006 W CA 0.332 57.679 57.345 0.004 0.000 1.226 1006 W CB 0.012 29.475 29.460 0.005 0.000 1.121 1006 W HN 0.202 nan 8.180 nan 0.000 0.579 1007 Q N -0.318 119.592 119.800 0.183 0.000 2.423 1007 Q HA 0.386 4.708 4.340 -0.030 0.000 0.278 1007 Q C -0.317 175.716 176.000 0.055 0.000 1.097 1007 Q CA -1.260 54.609 55.803 0.110 0.000 0.809 1007 Q CB 1.819 30.621 28.738 0.107 0.000 1.391 1007 Q HN -0.129 nan 8.270 nan 0.000 0.428 1008 R N 2.411 122.931 120.500 0.034 0.000 2.537 1008 R HA 0.018 4.340 4.340 -0.030 0.000 0.281 1008 R C -1.930 174.380 176.300 0.017 0.000 0.988 1008 R CA -0.669 55.437 56.100 0.011 0.000 1.077 1008 R CB -0.106 30.197 30.300 0.005 0.000 0.932 1008 R HN 0.321 nan 8.270 nan 0.000 0.409 1009 P HA 0.053 nan 4.420 nan 0.000 0.244 1009 P C -0.690 176.610 177.300 0.001 0.000 1.769 1009 P CA 0.246 63.355 63.100 0.016 0.000 1.102 1009 P CB 0.151 31.855 31.700 0.007 0.000 1.937 1010 L N 3.569 124.800 121.223 0.013 0.000 2.312 1010 L HA 0.494 4.816 4.340 -0.030 0.000 0.281 1010 L C 0.796 177.675 176.870 0.016 0.000 1.070 1010 L CA -0.821 54.021 54.840 0.002 0.000 0.805 1010 L CB 1.672 43.735 42.059 0.007 0.000 1.174 1010 L HN 0.141 nan 8.230 nan 0.000 0.434 1011 V N -0.811 119.101 119.914 -0.004 0.000 3.102 1011 V HA 0.698 4.800 4.120 -0.030 0.000 0.312 1011 V C -0.099 175.998 176.094 0.003 0.000 1.135 1011 V CA -0.758 61.552 62.300 0.016 0.000 1.022 1011 V CB 1.822 33.643 31.823 -0.003 0.000 1.056 1011 V HN 0.768 nan 8.190 nan 0.000 0.436 1012 T N 1.290 115.857 114.554 0.022 0.000 2.845 1012 T HA 0.766 5.099 4.350 -0.030 0.000 0.288 1012 T C -0.199 174.505 174.700 0.006 0.000 0.980 1012 T CA -0.368 61.739 62.100 0.011 0.000 1.071 1012 T CB 0.880 69.759 68.868 0.019 0.000 0.941 1012 T HN 1.351 nan 8.240 nan 0.000 0.487 1013 I N -0.544 120.021 120.570 -0.009 0.000 2.740 1013 I HA 0.737 4.889 4.170 -0.030 0.000 0.303 1013 I C -0.721 175.388 176.117 -0.014 0.000 1.044 1013 I CA -1.405 59.887 61.300 -0.013 0.000 1.064 1013 I CB 2.383 40.364 38.000 -0.032 0.000 1.249 1013 I HN 0.662 nan 8.210 nan 0.000 0.433 1014 K N 5.776 126.170 120.400 -0.011 0.000 2.413 1014 K HA 0.680 4.982 4.320 -0.030 0.000 0.257 1014 K C -1.883 174.704 176.600 -0.021 0.000 0.946 1014 K CA -0.692 55.587 56.287 -0.014 0.000 0.823 1014 K CB 2.249 34.744 32.500 -0.007 0.000 1.109 1014 K HN 0.862 nan 8.250 nan 0.000 0.427 1015 I N 2.714 123.265 120.570 -0.031 0.000 2.644 1015 I HA 0.350 4.502 4.170 -0.030 0.000 0.291 1015 I C 0.167 176.255 176.117 -0.049 0.000 1.180 1015 I CA 0.064 61.339 61.300 -0.042 0.000 1.040 1015 I CB 1.746 39.711 38.000 -0.058 0.000 1.255 1015 I HN 0.901 nan 8.210 nan 0.000 0.422 1016 G N 4.738 113.512 108.800 -0.044 0.000 2.273 1016 G HA2 -0.134 3.809 3.960 -0.030 0.000 0.280 1016 G HA3 -0.134 3.809 3.960 -0.030 0.000 0.280 1016 G C 1.024 175.906 174.900 -0.031 0.000 1.047 1016 G CA 0.464 45.538 45.100 -0.043 0.000 0.869 1016 G HN 2.121 nan 8.290 nan 0.000 0.502 1017 G N -2.053 106.734 108.800 -0.022 0.000 2.168 1017 G HA2 -0.241 3.701 3.960 -0.030 0.000 0.263 1017 G HA3 -0.241 3.701 3.960 -0.030 0.000 0.263 1017 G C 0.227 175.116 174.900 -0.018 0.000 0.977 1017 G CA 1.363 46.454 45.100 -0.016 0.000 0.659 1017 G HN 1.300 nan 8.290 nan 0.000 0.533 1018 Q N -0.759 119.026 119.800 -0.025 0.000 2.345 1018 Q HA 0.745 5.067 4.340 -0.030 0.000 0.268 1018 Q C -0.094 175.891 176.000 -0.023 0.000 1.054 1018 Q CA -0.880 54.908 55.803 -0.025 0.000 0.835 1018 Q CB 2.025 30.744 28.738 -0.033 0.000 1.339 1018 Q HN 0.299 nan 8.270 nan 0.000 0.447 1019 L N 1.868 123.080 121.223 -0.019 0.000 2.282 1019 L HA 0.593 4.915 4.340 -0.030 0.000 0.288 1019 L C -0.301 176.558 176.870 -0.018 0.000 1.033 1019 L CA -0.483 54.348 54.840 -0.016 0.000 0.807 1019 L CB 0.863 42.917 42.059 -0.009 0.000 1.209 1019 L HN 0.461 nan 8.230 nan 0.000 0.423 1020 K N 2.111 122.499 120.400 -0.020 0.000 2.509 1020 K HA 0.525 4.827 4.320 -0.030 0.000 0.266 1020 K C -1.232 175.356 176.600 -0.020 0.000 0.987 1020 K CA -0.957 55.316 56.287 -0.023 0.000 0.868 1020 K CB 2.737 35.218 32.500 -0.032 0.000 1.421 1020 K HN 0.467 nan 8.250 nan 0.000 0.444 1021 E N 0.483 120.671 120.200 -0.019 0.000 2.204 1021 E HA 0.597 4.929 4.350 -0.030 0.000 0.276 1021 E C -1.193 175.391 176.600 -0.027 0.000 0.974 1021 E CA -0.783 55.606 56.400 -0.017 0.000 0.815 1021 E CB 1.973 31.667 29.700 -0.010 0.000 1.119 1021 E HN 0.565 nan 8.360 nan 0.000 0.393 1022 A N 2.367 125.167 122.820 -0.034 0.000 2.515 1022 A HA 0.592 4.894 4.320 -0.030 0.000 0.296 1022 A C -1.662 175.891 177.584 -0.051 0.000 1.094 1022 A CA -0.693 51.316 52.037 -0.046 0.000 0.718 1022 A CB 1.214 20.179 19.000 -0.059 0.000 1.307 1022 A HN 0.459 nan 8.150 nan 0.000 0.408 1023 L N 1.175 122.365 121.223 -0.055 0.000 2.282 1023 L HA 0.534 4.856 4.340 -0.030 0.000 0.288 1023 L C -0.738 176.084 176.870 -0.080 0.000 1.033 1023 L CA -0.307 54.499 54.840 -0.057 0.000 0.807 1023 L CB 0.919 42.951 42.059 -0.045 0.000 1.209 1023 L HN 0.591 nan 8.230 nan 0.000 0.423 1024 L N 4.942 126.108 121.223 -0.094 0.000 2.485 1024 L HA 0.223 4.545 4.340 -0.030 0.000 0.279 1024 L C -0.363 176.449 176.870 -0.097 0.000 1.124 1024 L CA 0.053 54.817 54.840 -0.126 0.000 0.888 1024 L CB 0.063 42.029 42.059 -0.155 0.000 1.217 1024 L HN 0.571 nan 8.230 nan 0.000 0.464 1025 D N 2.046 122.388 120.400 -0.098 0.000 2.464 1025 D HA 0.105 4.727 4.640 -0.030 0.000 0.243 1025 D C 1.248 177.497 176.300 -0.086 0.000 1.104 1025 D CA -0.360 53.591 54.000 -0.083 0.000 0.883 1025 D CB 1.420 42.176 40.800 -0.074 0.000 1.050 1025 D HN 0.575 nan 8.370 nan 0.000 0.524 1026 T N -0.304 114.202 114.554 -0.080 0.000 3.007 1026 T HA -0.001 4.331 4.350 -0.030 0.000 0.270 1026 T C 1.733 176.393 174.700 -0.067 0.000 1.107 1026 T CA 0.684 62.739 62.100 -0.076 0.000 1.118 1026 T CB 0.068 68.898 68.868 -0.063 0.000 0.889 1026 T HN 0.293 nan 8.240 nan 0.000 0.506 1027 G N 0.702 109.463 108.800 -0.066 0.000 2.813 1027 G HA2 0.486 4.428 3.960 -0.030 0.000 0.209 1027 G HA3 0.486 4.428 3.960 -0.030 0.000 0.209 1027 G C 0.448 175.311 174.900 -0.061 0.000 1.150 1027 G CA 0.074 45.137 45.100 -0.061 0.000 0.785 1027 G HN 0.832 nan 8.290 nan 0.000 0.535 1028 A N 0.323 123.104 122.820 -0.065 0.000 2.304 1028 A HA 0.569 4.871 4.320 -0.030 0.000 0.323 1028 A C 0.527 178.074 177.584 -0.061 0.000 1.195 1028 A CA -0.512 51.487 52.037 -0.064 0.000 0.826 1028 A CB 1.077 20.038 19.000 -0.065 0.000 1.184 1028 A HN 0.030 nan 8.150 nan 0.000 0.496 1029 D N 0.768 121.138 120.400 -0.050 0.000 2.162 1029 D HA -0.008 4.614 4.640 -0.030 0.000 0.203 1029 D C -0.139 176.137 176.300 -0.041 0.000 0.967 1029 D CA 1.308 55.284 54.000 -0.041 0.000 0.840 1029 D CB 0.136 40.922 40.800 -0.024 0.000 0.972 1029 D HN 0.567 nan 8.370 nan 0.000 0.482 1030 D N -0.180 120.197 120.400 -0.038 0.000 2.385 1030 D HA 0.300 4.922 4.640 -0.030 0.000 0.254 1030 D C -0.270 176.005 176.300 -0.041 0.000 1.053 1030 D CA -0.161 53.821 54.000 -0.030 0.000 0.992 1030 D CB 1.304 42.095 40.800 -0.016 0.000 1.145 1030 D HN -0.266 nan 8.370 nan 0.000 0.523 1031 T N 0.440 114.974 114.554 -0.034 0.000 2.756 1031 T HA 0.413 4.745 4.350 -0.030 0.000 0.290 1031 T C -0.593 174.089 174.700 -0.030 0.000 0.985 1031 T CA -0.519 61.555 62.100 -0.042 0.000 0.955 1031 T CB 0.966 69.807 68.868 -0.045 0.000 0.930 1031 T HN 0.075 nan 8.240 nan 0.000 0.451 1032 V N 6.618 126.510 119.914 -0.038 0.000 2.487 1032 V HA 0.659 4.761 4.120 -0.030 0.000 0.298 1032 V C -1.140 174.929 176.094 -0.043 0.000 1.028 1032 V CA -0.789 61.491 62.300 -0.033 0.000 0.860 1032 V CB 0.980 32.784 31.823 -0.031 0.000 0.991 1032 V HN 0.765 nan 8.190 nan 0.000 0.427 1033 L N 5.701 126.895 121.223 -0.048 0.000 2.330 1033 L HA 0.618 4.940 4.340 -0.030 0.000 0.271 1033 L C 0.341 177.175 176.870 -0.060 0.000 1.013 1033 L CA -0.872 53.932 54.840 -0.059 0.000 0.816 1033 L CB 1.944 43.958 42.059 -0.076 0.000 1.287 1033 L HN 0.790 nan 8.230 nan 0.000 0.435 1034 E N 1.078 121.245 120.200 -0.056 0.000 2.438 1034 E HA 0.026 4.358 4.350 -0.030 0.000 0.261 1034 E C -0.736 175.823 176.600 -0.067 0.000 1.103 1034 E CA -0.702 55.667 56.400 -0.052 0.000 0.959 1034 E CB 0.457 30.131 29.700 -0.044 0.000 0.958 1034 E HN 0.310 nan 8.360 nan 0.000 0.447 1035 E N 1.709 121.871 120.200 -0.064 0.000 2.534 1035 E HA -0.029 4.303 4.350 -0.030 0.000 0.264 1035 E C 0.165 176.717 176.600 -0.080 0.000 0.981 1035 E CA 0.933 57.287 56.400 -0.077 0.000 0.948 1035 E CB 0.198 29.860 29.700 -0.062 0.000 0.934 1035 E HN 0.581 nan 8.360 nan 0.000 0.459 1036 M N -1.299 118.240 119.600 -0.102 0.000 2.755 1036 M HA 0.211 4.673 4.480 -0.030 0.000 0.276 1036 M C -0.637 175.596 176.300 -0.113 0.000 1.129 1036 M CA -0.801 54.441 55.300 -0.098 0.000 0.832 1036 M CB 1.660 34.197 32.600 -0.104 0.000 1.700 1036 M HN 0.128 nan 8.290 nan 0.000 0.518 1037 S N 1.736 117.387 115.700 -0.081 0.000 2.466 1037 S HA 0.511 4.963 4.470 -0.030 0.000 0.286 1037 S C -1.052 173.489 174.600 -0.100 0.000 1.221 1037 S CA -0.197 57.964 58.200 -0.064 0.000 1.091 1037 S CB -0.389 62.791 63.200 -0.033 0.000 0.956 1037 S HN 0.518 nan 8.310 nan 0.000 0.501 1038 L N 8.050 129.199 121.223 -0.124 0.000 2.409 1038 L HA 0.619 4.941 4.340 -0.030 0.000 0.272 1038 L C -1.946 174.927 176.870 0.006 0.000 0.980 1038 L CA -1.567 53.159 54.840 -0.191 0.000 0.826 1038 L CB 2.154 43.842 42.059 -0.618 0.000 1.268 1038 L HN 0.547 nan 8.230 nan 0.000 0.407 1039 P HA 0.589 nan 4.420 nan 0.000 0.274 1039 P C -0.123 177.324 177.300 0.245 0.000 1.256 1039 P CA 0.024 63.202 63.100 0.130 0.000 0.795 1039 P CB 1.146 32.890 31.700 0.074 0.000 1.038 1040 G N -0.287 108.650 108.800 0.228 0.000 2.592 1040 G HA2 -0.084 3.858 3.960 -0.030 0.000 0.684 1040 G HA3 -0.084 3.858 3.960 -0.030 0.000 0.684 1040 G C -1.119 173.920 174.900 0.232 0.000 1.291 1040 G CA -0.617 44.623 45.100 0.232 0.000 0.891 1040 G HN 0.847 nan 8.290 nan 0.000 0.544 1041 R N 0.005 120.569 120.500 0.107 0.000 2.474 1041 R HA 0.694 5.016 4.340 -0.030 0.000 0.295 1041 R C 0.569 176.788 176.300 -0.135 0.000 0.980 1041 R CA -0.750 55.328 56.100 -0.037 0.000 0.934 1041 R CB 0.743 30.991 30.300 -0.087 0.000 1.101 1041 R HN 0.862 nan 8.270 nan 0.000 0.469 1042 W N 2.011 123.073 121.300 -0.396 0.000 3.307 1042 W HA 0.591 5.233 4.660 -0.029 0.000 0.325 1042 W C -1.469 174.884 176.519 -0.277 0.000 1.255 1042 W CA -1.152 55.858 57.345 -0.559 0.000 1.006 1042 W CB 0.535 29.376 29.460 -1.033 0.000 1.608 1042 W HN 0.319 nan 8.180 nan 0.000 0.620 1043 K N 0.665 121.139 120.400 0.124 0.000 2.535 1043 K HA 0.345 4.647 4.320 -0.030 0.000 0.251 1043 K C -2.782 173.998 176.600 0.300 0.000 0.942 1043 K CA -1.723 54.586 56.287 0.036 0.000 0.798 1043 K CB 2.768 35.262 32.500 -0.011 0.000 1.267 1043 K HN -0.125 nan 8.250 nan 0.000 0.434 1044 P HA 0.044 nan 4.420 nan 0.000 0.267 1044 P C -1.159 176.240 177.300 0.164 0.000 1.200 1044 P CA 0.006 63.291 63.100 0.309 0.000 0.772 1044 P CB 0.546 32.376 31.700 0.217 0.000 0.855 1045 K N 1.744 122.228 120.400 0.139 0.000 2.610 1045 K HA 0.487 4.789 4.320 -0.030 0.000 0.278 1045 K C -1.756 174.902 176.600 0.097 0.000 0.964 1045 K CA -0.586 55.762 56.287 0.101 0.000 0.859 1045 K CB 1.146 33.703 32.500 0.095 0.000 1.434 1045 K HN 0.325 nan 8.250 nan 0.000 0.410 1046 M N 4.911 124.575 119.600 0.106 0.000 2.326 1046 M HA 0.483 4.945 4.480 -0.030 0.000 0.306 1046 M C -0.451 175.964 176.300 0.191 0.000 1.054 1046 M CA -0.900 54.488 55.300 0.147 0.000 0.922 1046 M CB 1.655 34.349 32.600 0.157 0.000 1.632 1046 M HN 0.525 nan 8.290 nan 0.000 0.436 1047 I N -0.743 119.912 120.570 0.142 0.000 2.693 1047 I HA 1.023 5.175 4.170 -0.030 0.000 0.303 1047 I C -0.038 175.996 176.117 -0.138 0.000 1.025 1047 I CA -0.820 60.508 61.300 0.046 0.000 1.086 1047 I CB 1.974 39.967 38.000 -0.011 0.000 1.268 1047 I HN 0.654 nan 8.210 nan 0.000 0.440 1048 G N 1.629 110.162 108.800 -0.445 0.000 2.434 1048 G HA2 0.748 4.690 3.960 -0.030 0.000 0.330 1048 G HA3 0.748 4.690 3.960 -0.030 0.000 0.330 1048 G C -0.567 174.051 174.900 -0.471 0.000 1.155 1048 G CA -0.492 44.036 45.100 -0.953 0.000 0.917 1048 G HN 1.106 nan 8.290 nan 0.000 0.493 1049 G N -0.718 107.836 108.800 -0.411 0.000 2.911 1049 G HA2 0.421 4.363 3.960 -0.030 0.000 0.299 1049 G HA3 0.421 4.363 3.960 -0.030 0.000 0.299 1049 G C 0.666 175.452 174.900 -0.190 0.000 1.283 1049 G CA -0.530 44.432 45.100 -0.228 0.000 0.805 1049 G HN 0.370 nan 8.290 nan 0.000 0.548 1050 I N 1.015 121.514 120.570 -0.119 0.000 2.127 1050 I HA -0.093 4.059 4.170 -0.030 0.000 0.241 1050 I C 2.765 178.834 176.117 -0.081 0.000 1.075 1050 I CA 2.349 63.598 61.300 -0.084 0.000 1.334 1050 I CB -1.120 36.851 38.000 -0.048 0.000 1.040 1050 I HN 0.579 nan 8.210 nan 0.000 0.405 1051 G N -0.841 107.908 108.800 -0.085 0.000 2.985 1051 G HA2 0.395 4.337 3.960 -0.030 0.000 0.209 1051 G HA3 0.395 4.337 3.960 -0.030 0.000 0.209 1051 G C 0.767 175.600 174.900 -0.113 0.000 1.165 1051 G CA 0.725 45.760 45.100 -0.109 0.000 0.776 1051 G HN 0.698 nan 8.290 nan 0.000 0.541 1052 G N -0.972 107.764 108.800 -0.106 0.000 2.291 1052 G HA2 0.248 4.190 3.960 -0.030 0.000 0.249 1052 G HA3 0.248 4.190 3.960 -0.030 0.000 0.249 1052 G C -1.412 173.424 174.900 -0.106 0.000 1.340 1052 G CA -1.089 43.996 45.100 -0.025 0.000 1.017 1052 G HN 0.096 nan 8.290 nan 0.000 0.470 1053 F N 0.980 120.901 119.950 -0.047 0.000 2.458 1053 F HA 0.806 5.315 4.527 -0.030 0.000 0.330 1053 F C 0.937 176.718 175.800 -0.031 0.000 1.082 1053 F CA -0.645 57.335 58.000 -0.032 0.000 0.995 1053 F CB 1.834 40.819 39.000 -0.024 0.000 1.170 1053 F HN 0.615 nan 8.300 nan 0.000 0.478 1054 I N -0.737 119.913 120.570 0.134 0.000 2.892 1054 I HA 0.577 4.729 4.170 -0.030 0.000 0.306 1054 I C -1.111 175.055 176.117 0.082 0.000 1.078 1054 I CA -1.078 60.266 61.300 0.074 0.000 1.032 1054 I CB 2.247 40.258 38.000 0.019 0.000 1.229 1054 I HN 0.401 nan 8.210 nan 0.000 0.435 1055 K N 3.945 124.378 120.400 0.055 0.000 2.211 1055 K HA 0.632 4.934 4.320 -0.030 0.000 0.275 1055 K C -0.896 175.717 176.600 0.023 0.000 1.024 1055 K CA -0.567 55.751 56.287 0.052 0.000 0.887 1055 K CB 1.639 34.167 32.500 0.047 0.000 1.084 1055 K HN 0.660 nan 8.250 nan 0.000 0.463 1056 V N 0.964 120.896 119.914 0.030 0.000 3.102 1056 V HA 0.620 4.722 4.120 -0.030 0.000 0.312 1056 V C -0.816 175.276 176.094 -0.003 0.000 1.135 1056 V CA -1.266 61.032 62.300 -0.003 0.000 1.022 1056 V CB 1.844 33.675 31.823 0.013 0.000 1.056 1056 V HN 0.709 nan 8.190 nan 0.000 0.436 1057 R N 1.806 122.255 120.500 -0.085 0.000 2.265 1057 R HA 0.478 4.800 4.340 -0.030 0.000 0.319 1057 R C -0.625 175.732 176.300 0.095 0.000 1.006 1057 R CA -0.435 55.584 56.100 -0.134 0.000 0.880 1057 R CB 1.748 31.600 30.300 -0.747 0.000 1.077 1057 R HN 0.893 nan 8.270 nan 0.000 0.454 1058 Q N 3.120 123.017 119.800 0.161 0.000 2.278 1058 Q HA 0.231 4.553 4.340 -0.030 0.000 0.257 1058 Q C -1.494 174.566 176.000 0.100 0.000 0.928 1058 Q CA -0.483 55.417 55.803 0.161 0.000 0.932 1058 Q CB 0.842 29.654 28.738 0.123 0.000 1.221 1058 Q HN 0.502 nan 8.270 nan 0.000 0.434 1059 Y N 2.334 122.700 120.300 0.110 0.000 2.350 1059 Y HA 0.309 4.841 4.550 -0.030 0.000 0.338 1059 Y C -0.756 175.185 175.900 0.069 0.000 0.961 1059 Y CA -0.849 57.316 58.100 0.109 0.000 1.100 1059 Y CB 1.806 40.313 38.460 0.079 0.000 1.179 1059 Y HN 0.664 nan 8.280 nan 0.000 0.454 1060 D N 1.778 122.289 120.400 0.184 0.000 2.326 1060 D HA 0.314 4.936 4.640 -0.030 0.000 0.251 1060 D C -0.706 175.661 176.300 0.112 0.000 1.023 1060 D CA -0.444 53.628 54.000 0.120 0.000 0.966 1060 D CB 0.668 41.515 40.800 0.078 0.000 1.156 1060 D HN 0.326 nan 8.370 nan 0.000 0.494 1061 Q N 0.023 119.870 119.800 0.080 0.000 2.451 1061 Q HA -0.164 4.158 4.340 -0.030 0.000 0.305 1061 Q C -0.881 175.160 176.000 0.068 0.000 1.345 1061 Q CA 0.654 56.496 55.803 0.066 0.000 0.854 1061 Q CB -1.340 27.434 28.738 0.061 0.000 1.162 1061 Q HN 0.401 nan 8.270 nan 0.000 0.440 1062 I N 1.153 121.761 120.570 0.063 0.000 2.354 1062 I HA 0.274 4.426 4.170 -0.030 0.000 0.292 1062 I C 0.621 176.750 176.117 0.021 0.000 0.989 1062 I CA -1.214 60.112 61.300 0.043 0.000 1.188 1062 I CB 1.264 39.282 38.000 0.031 0.000 1.342 1062 I HN 0.229 nan 8.210 nan 0.000 0.457 1063 L N 8.521 129.753 121.223 0.014 0.000 2.367 1063 L HA 0.471 4.793 4.340 -0.030 0.000 0.275 1063 L C -0.516 176.352 176.870 -0.002 0.000 1.129 1063 L CA 0.591 55.437 54.840 0.010 0.000 0.839 1063 L CB 0.257 42.324 42.059 0.012 0.000 1.133 1063 L HN 0.382 nan 8.230 nan 0.000 0.453 1064 I N 4.358 124.928 120.570 -0.000 0.000 2.656 1064 I HA 0.344 4.496 4.170 -0.030 0.000 0.292 1064 I C -0.772 175.348 176.117 0.005 0.000 1.144 1064 I CA -0.663 60.632 61.300 -0.008 0.000 1.038 1064 I CB 2.169 40.157 38.000 -0.021 0.000 1.244 1064 I HN 0.556 nan 8.210 nan 0.000 0.420 1065 E N 6.404 126.607 120.200 0.006 0.000 2.129 1065 E HA 0.519 4.852 4.350 -0.030 0.000 0.268 1065 E C -1.062 175.555 176.600 0.027 0.000 0.900 1065 E CA -0.511 55.904 56.400 0.025 0.000 0.755 1065 E CB 2.297 32.008 29.700 0.018 0.000 1.117 1065 E HN 0.395 nan 8.360 nan 0.000 0.410 1066 I N 1.868 122.469 120.570 0.051 0.000 2.339 1066 I HA 0.103 4.255 4.170 -0.030 0.000 0.290 1066 I C 0.538 176.736 176.117 0.134 0.000 0.994 1066 I CA -0.755 60.562 61.300 0.029 0.000 1.191 1066 I CB 1.371 39.336 38.000 -0.058 0.000 1.343 1066 I HN 0.699 nan 8.210 nan 0.000 0.458 1067 C N 6.032 125.404 119.300 0.119 0.000 3.730 1067 C HA -0.205 4.237 4.460 -0.030 0.000 0.286 1067 C C 1.610 176.771 174.990 0.285 0.000 1.454 1067 C CA 1.182 60.332 59.018 0.220 0.000 2.033 1067 C CB -2.399 25.553 27.740 0.353 0.000 1.316 1067 C HN 1.274 nan 8.230 nan 0.000 0.648 1068 G N -1.276 107.611 108.800 0.146 0.000 2.349 1068 G HA2 -0.173 3.770 3.960 -0.030 0.000 0.213 1068 G HA3 -0.173 3.770 3.960 -0.030 0.000 0.213 1068 G C -0.270 174.557 174.900 -0.123 0.000 1.044 1068 G CA 0.295 45.388 45.100 -0.012 0.000 0.633 1068 G HN 0.781 nan 8.290 nan 0.000 0.506 1069 H N 1.527 120.640 119.070 0.073 0.000 2.481 1069 H HA 0.703 5.242 4.556 -0.030 0.000 0.339 1069 H C 0.438 175.783 175.328 0.029 0.000 1.131 1069 H CA 0.012 56.094 56.048 0.056 0.000 1.301 1069 H CB 0.936 30.747 29.762 0.082 0.000 1.476 1069 H HN 0.330 nan 8.280 nan 0.000 0.529 1070 K N 1.006 121.481 120.400 0.124 0.000 2.098 1070 K HA 0.797 5.099 4.320 -0.030 0.000 0.261 1070 K C -0.746 175.896 176.600 0.070 0.000 0.987 1070 K CA -0.861 55.468 56.287 0.071 0.000 0.916 1070 K CB 1.606 34.133 32.500 0.044 0.000 1.039 1070 K HN 0.719 nan 8.250 nan 0.000 0.455 1071 A N 2.235 125.079 122.820 0.041 0.000 2.594 1071 A HA 0.566 4.868 4.320 -0.030 0.000 0.296 1071 A C -1.436 176.160 177.584 0.020 0.000 1.061 1071 A CA -0.730 51.324 52.037 0.028 0.000 0.689 1071 A CB 0.950 19.954 19.000 0.008 0.000 1.280 1071 A HN 0.625 nan 8.150 nan 0.000 0.406 1072 I N 1.301 121.885 120.570 0.024 0.000 2.465 1072 I HA 0.732 4.884 4.170 -0.030 0.000 0.291 1072 I C 0.599 176.732 176.117 0.026 0.000 1.014 1072 I CA -0.228 61.088 61.300 0.026 0.000 1.093 1072 I CB 2.258 40.278 38.000 0.033 0.000 1.267 1072 I HN 1.038 nan 8.210 nan 0.000 0.431 1073 G N 3.187 112.003 108.800 0.026 0.000 2.428 1073 G HA2 0.316 4.258 3.960 -0.030 0.000 0.304 1073 G HA3 0.316 4.258 3.960 -0.030 0.000 0.304 1073 G C -1.344 173.580 174.900 0.041 0.000 1.303 1073 G CA -0.478 44.640 45.100 0.029 0.000 0.825 1073 G HN 0.345 nan 8.290 nan 0.000 0.484 1074 T N 0.160 114.740 114.554 0.044 0.000 2.869 1074 T HA 0.540 4.872 4.350 -0.030 0.000 0.295 1074 T C -0.314 174.418 174.700 0.053 0.000 0.987 1074 T CA -0.026 62.113 62.100 0.065 0.000 1.109 1074 T CB 1.428 70.332 68.868 0.061 0.000 0.932 1074 T HN 0.513 nan 8.240 nan 0.000 0.518 1075 V N 4.629 124.593 119.914 0.083 0.000 2.588 1075 V HA 0.471 4.573 4.120 -0.030 0.000 0.304 1075 V C -0.448 175.707 176.094 0.101 0.000 1.042 1075 V CA -0.873 61.458 62.300 0.051 0.000 0.877 1075 V CB 1.847 33.670 31.823 -0.000 0.000 0.996 1075 V HN 0.704 nan 8.190 nan 0.000 0.425 1076 L N 5.100 126.358 121.223 0.058 0.000 2.317 1076 L HA 0.716 5.038 4.340 -0.030 0.000 0.281 1076 L C -0.786 176.102 176.870 0.030 0.000 1.024 1076 L CA -0.855 54.029 54.840 0.074 0.000 0.810 1076 L CB 1.903 43.987 42.059 0.042 0.000 1.240 1076 L HN 0.326 nan 8.230 nan 0.000 0.427 1077 V N 1.739 121.677 119.914 0.040 0.000 2.487 1077 V HA 0.929 5.032 4.120 -0.030 0.000 0.298 1077 V C 0.323 176.385 176.094 -0.052 0.000 1.028 1077 V CA -0.295 61.985 62.300 -0.033 0.000 0.860 1077 V CB 1.237 33.016 31.823 -0.073 0.000 0.991 1077 V HN 1.001 nan 8.190 nan 0.000 0.427 1078 G N 4.534 113.301 108.800 -0.054 0.000 2.561 1078 G HA2 0.563 4.505 3.960 -0.030 0.000 0.310 1078 G HA3 0.563 4.505 3.960 -0.030 0.000 0.310 1078 G C -3.246 171.629 174.900 -0.042 0.000 1.292 1078 G CA -0.704 44.365 45.100 -0.051 0.000 0.811 1078 G HN 0.432 nan 8.290 nan 0.000 0.482 1079 P HA 0.272 nan 4.420 nan 0.000 0.252 1079 P C -0.454 176.835 177.300 -0.019 0.000 1.727 1079 P CA 0.334 63.421 63.100 -0.022 0.000 1.134 1079 P CB 0.120 31.813 31.700 -0.013 0.000 1.876 1080 T N 4.479 119.019 114.554 -0.024 0.000 2.895 1080 T HA 0.360 4.692 4.350 -0.030 0.000 0.283 1080 T C -0.991 173.698 174.700 -0.018 0.000 1.014 1080 T CA -1.373 60.713 62.100 -0.024 0.000 1.037 1080 T CB 1.433 70.283 68.868 -0.031 0.000 1.006 1080 T HN 0.211 nan 8.240 nan 0.000 0.468 1081 P HA 0.064 nan 4.420 nan 0.000 0.225 1081 P C 0.146 177.438 177.300 -0.013 0.000 1.156 1081 P CA 0.571 63.667 63.100 -0.007 0.000 0.787 1081 P CB 0.078 31.779 31.700 0.001 0.000 0.802 1082 V N -3.964 115.938 119.914 -0.020 0.000 3.087 1082 V HA 0.497 4.599 4.120 -0.030 0.000 0.306 1082 V C -0.974 175.101 176.094 -0.032 0.000 1.187 1082 V CA -1.432 60.853 62.300 -0.024 0.000 0.999 1082 V CB 1.687 33.497 31.823 -0.023 0.000 1.049 1082 V HN -0.210 nan 8.190 nan 0.000 0.431 1083 N N 2.966 121.645 118.700 -0.035 0.000 2.483 1083 N HA 0.416 5.138 4.740 -0.030 0.000 0.264 1083 N C -0.780 174.702 175.510 -0.048 0.000 1.197 1083 N CA -0.008 53.016 53.050 -0.043 0.000 0.927 1083 N CB 1.006 39.466 38.487 -0.044 0.000 1.065 1083 N HN 0.617 nan 8.380 nan 0.000 0.461 1084 I N 3.519 124.057 120.570 -0.052 0.000 2.433 1084 I HA 0.348 4.500 4.170 -0.030 0.000 0.292 1084 I C -0.120 175.956 176.117 -0.068 0.000 1.001 1084 I CA -0.607 60.658 61.300 -0.059 0.000 1.119 1084 I CB 1.646 39.612 38.000 -0.055 0.000 1.289 1084 I HN 0.227 nan 8.210 nan 0.000 0.438 1085 I N 5.647 126.167 120.570 -0.083 0.000 2.328 1085 I HA 0.387 4.539 4.170 -0.030 0.000 0.287 1085 I C 0.814 176.869 176.117 -0.104 0.000 1.012 1085 I CA -0.180 61.061 61.300 -0.099 0.000 1.195 1085 I CB 0.851 38.774 38.000 -0.129 0.000 1.350 1085 I HN 0.554 nan 8.210 nan 0.000 0.464 1086 G N 5.545 114.289 108.800 -0.093 0.000 2.537 1086 G HA2 0.356 4.298 3.960 -0.030 0.000 0.297 1086 G HA3 0.356 4.298 3.960 -0.030 0.000 0.297 1086 G C 0.828 175.659 174.900 -0.116 0.000 1.310 1086 G CA -0.511 44.533 45.100 -0.093 0.000 1.027 1086 G HN 0.578 nan 8.290 nan 0.000 0.505 1087 R N 0.175 120.606 120.500 -0.114 0.000 2.193 1087 R HA -0.107 4.215 4.340 -0.030 0.000 0.229 1087 R C 2.158 178.352 176.300 -0.177 0.000 1.110 1087 R CA 1.199 57.208 56.100 -0.153 0.000 0.988 1087 R CB -0.080 30.143 30.300 -0.128 0.000 0.871 1087 R HN 0.675 nan 8.270 nan 0.000 0.458 1088 N N 0.837 119.466 118.700 -0.118 0.000 2.453 1088 N HA -0.149 4.573 4.740 -0.030 0.000 0.183 1088 N C 1.353 176.790 175.510 -0.120 0.000 1.041 1088 N CA 1.150 54.140 53.050 -0.101 0.000 0.900 1088 N CB 0.039 38.500 38.487 -0.043 0.000 0.961 1088 N HN 0.305 nan 8.380 nan 0.000 0.443 1089 L N -0.410 120.731 121.223 -0.136 0.000 2.577 1089 L HA 0.255 4.577 4.340 -0.030 0.000 0.225 1089 L C 2.229 178.990 176.870 -0.182 0.000 1.053 1089 L CA -0.034 54.727 54.840 -0.132 0.000 0.866 1089 L CB -0.011 41.986 42.059 -0.103 0.000 1.132 1089 L HN -0.056 nan 8.230 nan 0.000 0.486 1090 L N 0.352 121.448 121.223 -0.212 0.000 2.131 1090 L HA -0.175 4.147 4.340 -0.030 0.000 0.210 1090 L C 2.734 179.434 176.870 -0.283 0.000 1.092 1090 L CA 1.938 56.632 54.840 -0.242 0.000 0.759 1090 L CB -0.910 41.015 42.059 -0.224 0.000 0.903 1090 L HN 0.447 nan 8.230 nan 0.000 0.435 1091 T N -3.676 110.638 114.554 -0.401 0.000 2.821 1091 T HA -0.217 4.115 4.350 -0.030 0.000 0.267 1091 T C 1.748 176.209 174.700 -0.398 0.000 1.046 1091 T CA 0.816 62.528 62.100 -0.648 0.000 1.139 1091 T CB -0.267 67.842 68.868 -1.266 0.000 0.871 1091 T HN 0.352 nan 8.240 nan 0.000 0.454 1092 Q N 0.917 120.567 119.800 -0.250 0.000 2.364 1092 Q HA 0.121 4.443 4.340 -0.030 0.000 0.207 1092 Q C 1.766 177.737 176.000 -0.048 0.000 0.970 1092 Q CA 0.884 56.633 55.803 -0.090 0.000 0.888 1092 Q CB -0.342 28.365 28.738 -0.051 0.000 0.951 1092 Q HN 0.844 nan 8.270 nan 0.000 0.469 1093 I N -4.638 115.874 120.570 -0.097 0.000 3.762 1093 I HA 0.440 4.592 4.170 -0.030 0.000 0.333 1093 I C 0.508 176.587 176.117 -0.064 0.000 1.566 1093 I CA -0.232 61.014 61.300 -0.089 0.000 1.129 1093 I CB 0.018 37.923 38.000 -0.158 0.000 1.218 1093 I HN 0.014 nan 8.210 nan 0.000 0.456 1094 G N 2.188 110.963 108.800 -0.042 0.000 2.395 1094 G HA2 -0.231 3.711 3.960 -0.030 0.000 0.300 1094 G HA3 -0.231 3.711 3.960 -0.030 0.000 0.300 1094 G C 0.364 175.270 174.900 0.010 0.000 0.998 1094 G CA 0.324 45.423 45.100 -0.001 0.000 1.046 1094 G HN 0.979 nan 8.290 nan 0.000 0.513 1095 A N 0.365 123.164 122.820 -0.034 0.000 2.362 1095 A HA 0.800 5.102 4.320 -0.030 0.000 0.276 1095 A C 0.825 178.406 177.584 -0.005 0.000 1.153 1095 A CA 0.772 52.821 52.037 0.020 0.000 0.813 1095 A CB 0.549 19.513 19.000 -0.059 0.000 1.081 1095 A HN 1.675 nan 8.150 nan 0.000 0.507 1096 T N -0.157 114.420 114.554 0.039 0.000 2.942 1096 T HA 0.663 4.995 4.350 -0.030 0.000 0.289 1096 T C -0.749 173.978 174.700 0.045 0.000 1.044 1096 T CA -0.762 61.358 62.100 0.033 0.000 1.023 1096 T CB 1.167 70.059 68.868 0.040 0.000 1.123 1096 T HN 0.478 nan 8.240 nan 0.000 0.512 1097 L N 2.357 123.612 121.223 0.053 0.000 2.319 1097 L HA 0.602 4.924 4.340 -0.030 0.000 0.281 1097 L C -1.278 175.656 176.870 0.108 0.000 1.005 1097 L CA -0.605 54.285 54.840 0.083 0.000 0.828 1097 L CB 0.923 43.036 42.059 0.091 0.000 1.227 1097 L HN 0.763 nan 8.230 nan 0.000 0.415 1098 N N 5.206 123.965 118.700 0.099 0.000 2.342 1098 N HA 0.798 5.520 4.740 -0.030 0.000 0.293 1098 N C -0.980 174.613 175.510 0.138 0.000 1.026 1098 N CA -0.299 52.781 53.050 0.050 0.000 0.857 1098 N CB 1.682 40.176 38.487 0.011 0.000 1.256 1098 N HN 0.433 nan 8.380 nan 0.000 0.484 1099 F N 0.000 119.915 119.950 -0.059 0.000 2.286 1099 F HA 0.000 4.510 4.527 -0.029 0.000 0.279 1099 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 1099 F CB 0.000 38.906 39.000 -0.157 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574