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 1xz8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRXXXXXXXX XXXXXXXXXX VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 Q N 3.807 123.477 119.800 -0.217 0.000 2.348 2 Q HA 0.074 4.415 4.340 0.001 0.000 0.251 2 Q C 0.739 176.544 176.000 -0.324 0.000 1.113 2 Q CA 0.095 55.512 55.803 -0.642 0.000 0.902 2 Q CB 1.143 29.499 28.738 -0.637 0.000 1.333 2 Q HN 0.675 nan 8.270 nan 0.000 0.457 3 K N 3.539 123.794 120.400 -0.243 0.000 2.113 3 K HA -0.117 4.203 4.320 0.001 0.000 0.208 3 K C -0.319 176.214 176.600 -0.113 0.000 1.047 3 K CA 1.769 57.982 56.287 -0.124 0.000 0.928 3 K CB 0.153 32.609 32.500 -0.073 0.000 0.716 3 K HN 0.624 nan 8.250 nan 0.000 0.446 4 A N -2.011 120.724 122.820 -0.142 0.000 2.573 4 A HA 0.557 4.877 4.320 0.001 0.000 0.310 4 A C -1.623 175.907 177.584 -0.090 0.000 1.142 4 A CA -0.400 51.581 52.037 -0.093 0.000 0.620 4 A CB 0.956 19.924 19.000 -0.054 0.000 1.382 4 A HN -0.129 nan 8.150 nan 0.000 0.545 5 V N 1.466 121.351 119.914 -0.048 0.000 2.407 5 V HA 0.443 4.563 4.120 0.001 0.000 0.291 5 V C 0.931 177.018 176.094 -0.012 0.000 1.018 5 V CA 0.221 62.507 62.300 -0.023 0.000 0.842 5 V CB 1.258 33.071 31.823 -0.016 0.000 0.996 5 V HN 1.428 nan 8.190 nan 0.000 0.426 6 V N 1.611 121.523 119.914 -0.003 0.000 3.471 6 V HA 0.452 4.573 4.120 0.001 0.000 0.258 6 V C 0.458 176.556 176.094 0.006 0.000 1.192 6 V CA 0.711 63.011 62.300 0.001 0.000 1.116 6 V CB -0.047 31.779 31.823 0.004 0.000 0.792 6 V HN 0.685 nan 8.190 nan 0.000 0.459 7 M N 2.241 121.846 119.600 0.008 0.000 2.284 7 M HA 0.456 4.936 4.480 0.001 0.000 0.281 7 M C -1.915 174.390 176.300 0.008 0.000 1.083 7 M CA -0.474 54.832 55.300 0.009 0.000 0.965 7 M CB 2.523 35.131 32.600 0.013 0.000 1.717 7 M HN 0.465 nan 8.290 nan 0.000 0.479 8 D N 0.353 120.756 120.400 0.006 0.000 2.506 8 D HA 0.225 4.865 4.640 0.001 0.000 0.254 8 D C 0.690 176.992 176.300 0.004 0.000 1.089 8 D CA -0.636 53.366 54.000 0.004 0.000 1.050 8 D CB 0.669 41.470 40.800 0.001 0.000 1.221 8 D HN 0.703 nan 8.370 nan 0.000 0.589 9 E N -0.759 119.441 120.200 0.001 0.000 2.169 9 E HA -0.402 3.948 4.350 0.001 0.000 0.202 9 E C 1.620 178.221 176.600 0.002 0.000 1.016 9 E CA 1.687 58.086 56.400 -0.001 0.000 0.817 9 E CB 0.094 29.791 29.700 -0.004 0.000 0.736 9 E HN 0.589 nan 8.360 nan 0.000 0.462 10 Q N -0.656 119.146 119.800 0.004 0.000 2.096 10 Q HA -0.084 4.257 4.340 0.001 0.000 0.197 10 Q C 2.065 178.071 176.000 0.009 0.000 0.964 10 Q CA 1.140 56.947 55.803 0.006 0.000 0.838 10 Q CB -0.119 28.622 28.738 0.005 0.000 0.906 10 Q HN 0.365 nan 8.270 nan 0.000 0.444 11 A N 0.791 123.617 122.820 0.010 0.000 1.877 11 A HA -0.188 4.133 4.320 0.001 0.000 0.216 11 A C 1.978 179.572 177.584 0.016 0.000 1.186 11 A CA 1.390 53.435 52.037 0.013 0.000 0.620 11 A CB -0.759 18.248 19.000 0.012 0.000 0.822 11 A HN 0.459 nan 8.150 nan 0.000 0.443 12 I N -1.067 119.511 120.570 0.014 0.000 2.208 12 I HA -0.284 3.886 4.170 0.001 0.000 0.245 12 I C 2.735 178.861 176.117 0.015 0.000 1.097 12 I CA 1.733 63.042 61.300 0.015 0.000 1.363 12 I CB -0.348 37.658 38.000 0.011 0.000 1.051 12 I HN 0.357 nan 8.210 nan 0.000 0.413 13 R N 0.947 121.454 120.500 0.012 0.000 2.083 13 R HA -0.189 4.152 4.340 0.001 0.000 0.237 13 R C 2.531 178.842 176.300 0.020 0.000 1.137 13 R CA 1.654 57.761 56.100 0.012 0.000 0.951 13 R CB -0.085 30.221 30.300 0.010 0.000 0.851 13 R HN 0.321 nan 8.270 nan 0.000 0.434 14 R N -0.230 120.284 120.500 0.023 0.000 2.061 14 R HA -0.067 4.274 4.340 0.001 0.000 0.230 14 R C 2.425 178.748 176.300 0.037 0.000 1.140 14 R CA 1.268 57.386 56.100 0.031 0.000 0.940 14 R CB -0.573 29.743 30.300 0.027 0.000 0.839 14 R HN 0.236 nan 8.270 nan 0.000 0.429 15 A N 1.869 124.709 122.820 0.033 0.000 1.915 15 A HA -0.220 4.100 4.320 0.001 0.000 0.220 15 A C 2.269 179.875 177.584 0.036 0.000 1.198 15 A CA 1.746 53.806 52.037 0.038 0.000 0.647 15 A CB -0.889 18.132 19.000 0.036 0.000 0.825 15 A HN 0.225 nan 8.150 nan 0.000 0.456 16 L N -1.459 119.779 121.223 0.024 0.000 2.093 16 L HA -0.131 4.209 4.340 0.001 0.000 0.208 16 L C 2.737 179.604 176.870 -0.005 0.000 1.085 16 L CA 1.720 56.564 54.840 0.006 0.000 0.755 16 L CB -1.208 40.852 42.059 0.002 0.000 0.904 16 L HN 0.341 nan 8.230 nan 0.000 0.435 17 T N -0.629 113.936 114.554 0.018 0.000 2.788 17 T HA -0.183 4.168 4.350 0.001 0.000 0.268 17 T C 2.047 176.806 174.700 0.099 0.000 1.044 17 T CA 1.155 63.274 62.100 0.033 0.000 1.139 17 T CB -0.156 68.758 68.868 0.077 0.000 0.867 17 T HN 0.256 nan 8.240 nan 0.000 0.454 18 R N 0.631 121.192 120.500 0.101 0.000 2.070 18 R HA -0.024 4.317 4.340 0.001 0.000 0.232 18 R C 2.427 178.778 176.300 0.085 0.000 1.138 18 R CA 1.468 57.641 56.100 0.121 0.000 0.936 18 R CB -0.520 29.831 30.300 0.085 0.000 0.839 18 R HN 0.360 nan 8.270 nan 0.000 0.429 19 I N 1.060 121.650 120.570 0.033 0.000 2.248 19 I HA -0.312 3.859 4.170 0.001 0.000 0.248 19 I C 2.602 178.619 176.117 -0.166 0.000 1.107 19 I CA 1.418 62.693 61.300 -0.043 0.000 1.373 19 I CB -0.388 37.592 38.000 -0.033 0.000 1.055 19 I HN 0.355 nan 8.210 nan 0.000 0.418 20 A N 0.068 122.807 122.820 -0.135 0.000 1.877 20 A HA -0.248 4.072 4.320 0.001 0.000 0.216 20 A C 2.227 179.680 177.584 -0.218 0.000 1.186 20 A CA 1.621 53.532 52.037 -0.210 0.000 0.620 20 A CB -0.903 17.957 19.000 -0.235 0.000 0.822 20 A HN 0.421 nan 8.150 nan 0.000 0.443 21 H N -0.909 118.123 119.070 -0.064 0.000 2.389 21 H HA -0.080 4.477 4.556 0.001 0.000 0.299 21 H C 2.101 177.406 175.328 -0.038 0.000 1.081 21 H CA 1.624 57.649 56.048 -0.039 0.000 1.345 21 H CB -0.158 29.597 29.762 -0.013 0.000 1.393 21 H HN 0.716 nan 8.280 nan 0.000 0.520 22 E N 0.567 120.808 120.200 0.068 0.000 2.058 22 E HA -0.132 4.219 4.350 0.001 0.000 0.194 22 E C 2.342 178.927 176.600 -0.025 0.000 0.997 22 E CA 0.853 57.304 56.400 0.085 0.000 0.801 22 E CB -0.001 29.797 29.700 0.163 0.000 0.746 22 E HN 0.330 nan 8.360 nan 0.000 0.450 23 I N 0.685 121.010 120.570 -0.409 0.000 2.163 23 I HA -0.318 3.853 4.170 0.001 0.000 0.243 23 I C 2.326 178.367 176.117 -0.126 0.000 1.085 23 I CA 1.072 62.064 61.300 -0.513 0.000 1.347 23 I CB -0.248 37.409 38.000 -0.571 0.000 1.044 23 I HN 0.202 nan 8.210 nan 0.000 0.408 24 I N 0.547 121.064 120.570 -0.089 0.000 2.127 24 I HA -0.335 3.836 4.170 0.001 0.000 0.241 24 I C 2.694 178.829 176.117 0.030 0.000 1.075 24 I CA 1.807 63.094 61.300 -0.023 0.000 1.334 24 I CB -0.510 37.480 38.000 -0.017 0.000 1.040 24 I HN 0.320 nan 8.210 nan 0.000 0.405 25 E N 1.334 121.570 120.200 0.059 0.000 2.118 25 E HA -0.293 4.058 4.350 0.001 0.000 0.195 25 E C 2.315 178.970 176.600 0.091 0.000 0.992 25 E CA 1.332 57.778 56.400 0.077 0.000 0.804 25 E CB -0.064 29.689 29.700 0.090 0.000 0.741 25 E HN 0.309 nan 8.360 nan 0.000 0.458 26 R N -0.239 120.344 120.500 0.138 0.000 2.235 26 R HA 0.047 4.388 4.340 0.001 0.000 0.213 26 R C 0.949 177.323 176.300 0.123 0.000 1.059 26 R CA 0.928 57.129 56.100 0.169 0.000 0.997 26 R CB 0.238 30.742 30.300 0.339 0.000 0.884 26 R HN 0.145 nan 8.270 nan 0.000 0.462 27 N N 0.330 119.085 118.700 0.092 0.000 2.200 27 N HA 0.045 4.786 4.740 0.001 0.000 0.224 27 N C -0.727 174.807 175.510 0.040 0.000 1.179 27 N CA 0.102 53.190 53.050 0.064 0.000 0.877 27 N CB 0.887 39.407 38.487 0.056 0.000 1.072 27 N HN 0.045 nan 8.380 nan 0.000 0.519 28 K N 0.299 120.724 120.400 0.042 0.000 3.016 28 K HA -0.186 4.135 4.320 0.001 0.000 0.262 28 K C 0.164 176.777 176.600 0.022 0.000 1.043 28 K CA 0.661 56.966 56.287 0.031 0.000 0.761 28 K CB -1.500 31.016 32.500 0.026 0.000 1.230 28 K HN 0.458 nan 8.250 nan 0.000 0.485 29 G N -0.105 108.706 108.800 0.018 0.000 2.435 29 G HA2 0.156 4.117 3.960 0.001 0.000 0.603 29 G HA3 0.156 4.117 3.960 0.001 0.000 0.603 29 G C 0.036 174.937 174.900 0.001 0.000 1.496 29 G CA -0.560 44.545 45.100 0.008 0.000 0.896 29 G HN 0.228 nan 8.290 nan 0.000 0.657 30 I N -0.464 120.100 120.570 -0.009 0.000 3.444 30 I HA 0.208 4.378 4.170 0.001 0.000 0.287 30 I C 0.816 176.925 176.117 -0.013 0.000 1.302 30 I CA -0.560 60.730 61.300 -0.017 0.000 1.368 30 I CB -0.730 37.252 38.000 -0.029 0.000 1.048 30 I HN 0.528 nan 8.210 nan 0.000 0.487 31 D N 1.783 122.177 120.400 -0.010 0.000 2.533 31 D HA 0.330 4.970 4.640 0.001 0.000 0.236 31 D C 1.622 177.914 176.300 -0.013 0.000 1.137 31 D CA 1.663 55.656 54.000 -0.013 0.000 0.867 31 D CB 0.263 41.057 40.800 -0.009 0.000 1.170 31 D HN 0.507 nan 8.370 nan 0.000 0.474 32 G N 2.407 111.193 108.800 -0.023 0.000 2.205 32 G HA2 -0.298 3.663 3.960 0.001 0.000 0.261 32 G HA3 -0.298 3.663 3.960 0.001 0.000 0.261 32 G C 0.519 175.404 174.900 -0.024 0.000 0.980 32 G CA 0.255 45.339 45.100 -0.026 0.000 0.632 32 G HN 0.713 nan 8.290 nan 0.000 0.533 33 C N 0.089 119.379 119.300 -0.017 0.000 2.459 33 C HA 0.788 5.248 4.460 0.001 0.000 0.374 33 C C 0.784 175.768 174.990 -0.010 0.000 1.241 33 C CA -0.453 58.561 59.018 -0.007 0.000 2.352 33 C CB 1.389 29.127 27.740 -0.005 0.000 2.490 33 C HN 0.450 nan 8.230 nan 0.000 0.583 34 V N 2.509 122.434 119.914 0.018 0.000 3.012 34 V HA 0.506 4.627 4.120 0.001 0.000 0.307 34 V C -0.742 175.422 176.094 0.116 0.000 1.166 34 V CA -0.436 61.902 62.300 0.063 0.000 0.974 34 V CB 1.996 33.837 31.823 0.031 0.000 1.040 34 V HN 0.694 nan 8.190 nan 0.000 0.428 35 L N 3.517 124.839 121.223 0.166 0.000 2.334 35 L HA 0.790 5.131 4.340 0.001 0.000 0.276 35 L C -1.052 175.883 176.870 0.108 0.000 1.014 35 L CA -0.839 54.066 54.840 0.107 0.000 0.815 35 L CB 2.073 44.164 42.059 0.054 0.000 1.268 35 L HN 0.362 nan 8.230 nan 0.000 0.428 36 V N 1.955 121.894 119.914 0.041 0.000 2.498 36 V HA 0.395 4.515 4.120 0.001 0.000 0.283 36 V C 0.400 176.468 176.094 -0.043 0.000 1.015 36 V CA -0.625 61.654 62.300 -0.036 0.000 0.867 36 V CB 1.518 33.343 31.823 0.003 0.000 1.025 36 V HN 0.869 nan 8.190 nan 0.000 0.441 37 G N 4.302 113.056 108.800 -0.077 0.000 2.467 37 G HA2 0.622 4.583 3.960 0.001 0.000 0.257 37 G HA3 0.622 4.583 3.960 0.001 0.000 0.257 37 G C -0.466 174.398 174.900 -0.060 0.000 1.227 37 G CA -0.404 44.660 45.100 -0.059 0.000 0.835 37 G HN 0.633 nan 8.290 nan 0.000 0.556 38 I N 3.015 123.567 120.570 -0.030 0.000 2.328 38 I HA 0.294 4.465 4.170 0.001 0.000 0.287 38 I C -0.012 176.096 176.117 -0.015 0.000 1.012 38 I CA -0.600 60.689 61.300 -0.018 0.000 1.195 38 I CB 0.914 38.915 38.000 0.003 0.000 1.350 38 I HN 0.538 nan 8.210 nan 0.000 0.464 39 K N 2.571 122.956 120.400 -0.025 0.000 1.410 39 K HA -0.157 4.163 4.320 0.001 0.000 0.826 39 K C 0.809 177.377 176.600 -0.054 0.000 2.096 39 K CA 0.733 57.007 56.287 -0.022 0.000 1.397 39 K CB -1.071 31.433 32.500 0.007 0.000 2.634 39 K HN 0.599 nan 8.250 nan 0.000 0.232 40 T N 1.631 116.164 114.554 -0.034 0.000 2.643 40 T HA -0.124 4.227 4.350 0.001 0.000 0.264 40 T C 1.929 176.626 174.700 -0.005 0.000 1.045 40 T CA 1.961 64.023 62.100 -0.063 0.000 1.155 40 T CB -0.130 68.766 68.868 0.047 0.000 0.863 40 T HN 0.357 nan 8.240 nan 0.000 0.420 41 R N 0.575 121.152 120.500 0.128 0.000 2.148 41 R HA 0.036 4.377 4.340 0.001 0.000 0.227 41 R C 2.804 179.175 176.300 0.119 0.000 1.103 41 R CA 0.967 57.195 56.100 0.212 0.000 0.983 41 R CB -0.521 29.861 30.300 0.135 0.000 0.874 41 R HN 0.425 nan 8.270 nan 0.000 0.451 42 G N 1.173 109.998 108.800 0.040 0.000 2.422 42 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 42 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 42 G C 1.427 176.315 174.900 -0.021 0.000 1.140 42 G CA 0.361 45.470 45.100 0.016 0.000 0.775 42 G HN 0.151 nan 8.290 nan 0.000 0.545 43 I N -0.736 119.775 120.570 -0.098 0.000 2.286 43 I HA -0.088 4.083 4.170 0.001 0.000 0.245 43 I C 2.367 178.399 176.117 -0.142 0.000 1.104 43 I CA 0.716 61.910 61.300 -0.177 0.000 1.397 43 I CB -0.190 37.623 38.000 -0.311 0.000 1.072 43 I HN 0.088 nan 8.210 nan 0.000 0.417 44 Y N 0.852 121.143 120.300 -0.015 0.000 2.181 44 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 44 Y C 2.400 178.294 175.900 -0.011 0.000 1.146 44 Y CA 1.213 59.306 58.100 -0.012 0.000 1.164 44 Y CB -0.749 37.706 38.460 -0.009 0.000 0.982 44 Y HN 0.055 nan 8.280 nan 0.000 0.515 45 L N -0.894 120.419 121.223 0.150 0.000 2.079 45 L HA -0.258 4.083 4.340 0.001 0.000 0.210 45 L C 2.631 179.526 176.870 0.042 0.000 1.081 45 L CA 1.103 55.991 54.840 0.080 0.000 0.752 45 L CB -0.831 41.265 42.059 0.062 0.000 0.896 45 L HN 0.240 nan 8.230 nan 0.000 0.433 46 A N 0.182 123.017 122.820 0.024 0.000 1.873 46 A HA -0.197 4.124 4.320 0.001 0.000 0.215 46 A C 2.383 179.971 177.584 0.007 0.000 1.186 46 A CA 1.417 53.455 52.037 0.002 0.000 0.616 46 A CB -0.439 18.548 19.000 -0.021 0.000 0.823 46 A HN 0.309 nan 8.150 nan 0.000 0.442 47 R N -0.586 119.926 120.500 0.019 0.000 2.096 47 R HA -0.102 4.239 4.340 0.001 0.000 0.235 47 R C 2.460 178.777 176.300 0.029 0.000 1.127 47 R CA 1.509 57.626 56.100 0.029 0.000 0.968 47 R CB -0.298 30.034 30.300 0.054 0.000 0.861 47 R HN 0.517 nan 8.270 nan 0.000 0.440 48 R N 0.546 121.069 120.500 0.038 0.000 2.073 48 R HA -0.110 4.230 4.340 0.001 0.000 0.234 48 R C 2.394 178.689 176.300 -0.008 0.000 1.134 48 R CA 1.261 57.372 56.100 0.019 0.000 0.952 48 R CB -0.530 29.785 30.300 0.024 0.000 0.850 48 R HN 0.209 nan 8.270 nan 0.000 0.433 49 L N 0.470 121.684 121.223 -0.016 0.000 2.017 49 L HA -0.189 4.152 4.340 0.001 0.000 0.208 49 L C 2.778 179.618 176.870 -0.050 0.000 1.073 49 L CA 1.326 56.138 54.840 -0.047 0.000 0.745 49 L CB -0.642 41.383 42.059 -0.056 0.000 0.894 49 L HN 0.263 nan 8.230 nan 0.000 0.432 50 A N -0.135 122.669 122.820 -0.027 0.000 1.908 50 A HA -0.302 4.018 4.320 0.001 0.000 0.218 50 A C 2.242 179.812 177.584 -0.024 0.000 1.181 50 A CA 2.123 54.148 52.037 -0.020 0.000 0.627 50 A CB -0.613 18.389 19.000 0.003 0.000 0.818 50 A HN 0.526 nan 8.150 nan 0.000 0.445 51 E N -0.378 119.812 120.200 -0.017 0.000 2.031 51 E HA -0.234 4.116 4.350 0.001 0.000 0.193 51 E C 2.287 178.866 176.600 -0.034 0.000 0.994 51 E CA 1.301 57.691 56.400 -0.016 0.000 0.800 51 E CB -0.157 29.540 29.700 -0.005 0.000 0.752 51 E HN 0.597 nan 8.360 nan 0.000 0.447 52 R N 0.191 120.661 120.500 -0.050 0.000 2.080 52 R HA -0.130 4.210 4.340 0.001 0.000 0.236 52 R C 2.615 178.847 176.300 -0.113 0.000 1.137 52 R CA 1.786 57.837 56.100 -0.081 0.000 0.943 52 R CB -0.502 29.737 30.300 -0.102 0.000 0.846 52 R HN 0.320 nan 8.270 nan 0.000 0.431 53 I N 0.727 121.227 120.570 -0.117 0.000 2.185 53 I HA -0.343 3.828 4.170 0.001 0.000 0.246 53 I C 2.632 178.701 176.117 -0.079 0.000 1.088 53 I CA 1.537 62.764 61.300 -0.121 0.000 1.347 53 I CB -0.380 37.562 38.000 -0.096 0.000 1.041 53 I HN 0.349 nan 8.210 nan 0.000 0.415 54 E N 0.833 121.001 120.200 -0.054 0.000 2.031 54 E HA -0.276 4.074 4.350 0.001 0.000 0.193 54 E C 2.227 178.808 176.600 -0.031 0.000 0.994 54 E CA 1.361 57.741 56.400 -0.033 0.000 0.800 54 E CB -0.037 29.650 29.700 -0.021 0.000 0.752 54 E HN 0.513 nan 8.360 nan 0.000 0.447 55 Q N 0.111 119.890 119.800 -0.034 0.000 2.152 55 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 55 Q C 2.275 178.262 176.000 -0.023 0.000 0.985 55 Q CA 1.631 57.419 55.803 -0.024 0.000 0.863 55 Q CB -0.147 28.576 28.738 -0.024 0.000 0.904 55 Q HN 0.437 nan 8.270 nan 0.000 0.422 56 I N 0.443 120.982 120.570 -0.051 0.000 2.130 56 I HA -0.199 3.972 4.170 0.001 0.000 0.232 56 I C 2.136 178.246 176.117 -0.011 0.000 1.064 56 I CA 0.898 62.175 61.300 -0.039 0.000 1.338 56 I CB -0.175 37.737 38.000 -0.146 0.000 1.084 56 I HN 0.078 nan 8.210 nan 0.000 0.404 57 E N 0.466 120.650 120.200 -0.026 0.000 2.358 57 E HA -0.024 4.326 4.350 0.001 0.000 0.195 57 E C 1.659 178.254 176.600 -0.008 0.000 1.010 57 E CA 0.941 57.335 56.400 -0.010 0.000 0.856 57 E CB 0.162 29.852 29.700 -0.016 0.000 0.795 57 E HN 0.692 nan 8.360 nan 0.000 0.504 58 G N 0.949 109.741 108.800 -0.012 0.000 2.358 58 G HA2 -0.334 3.627 3.960 0.001 0.000 0.224 58 G HA3 -0.334 3.627 3.960 0.001 0.000 0.224 58 G C 0.753 175.647 174.900 -0.009 0.000 1.073 58 G CA 0.317 45.413 45.100 -0.008 0.000 0.635 58 G HN 0.622 nan 8.290 nan 0.000 0.509 59 A N 0.211 123.024 122.820 -0.011 0.000 2.292 59 A HA 0.760 5.080 4.320 0.001 0.000 0.265 59 A C 0.918 178.494 177.584 -0.013 0.000 1.133 59 A CA 1.289 53.320 52.037 -0.011 0.000 0.807 59 A CB 0.320 19.313 19.000 -0.012 0.000 1.102 59 A HN 2.107 nan 8.150 nan 0.000 0.502 60 S N -1.455 114.239 115.700 -0.011 0.000 2.536 60 S HA 0.657 5.128 4.470 0.001 0.000 0.298 60 S C -0.922 173.674 174.600 -0.006 0.000 1.083 60 S CA -0.641 57.555 58.200 -0.007 0.000 0.995 60 S CB 1.404 64.603 63.200 -0.000 0.000 1.058 60 S HN 0.852 nan 8.310 nan 0.000 0.488 61 V N 3.117 123.031 119.914 0.000 0.000 2.448 61 V HA 0.480 4.600 4.120 0.001 0.000 0.295 61 V C -2.341 173.778 176.094 0.042 0.000 1.025 61 V CA -1.909 60.396 62.300 0.008 0.000 0.859 61 V CB 1.081 32.904 31.823 0.000 0.000 0.988 61 V HN 0.803 nan 8.190 nan 0.000 0.431 62 P HA 0.198 nan 4.420 nan 0.000 0.268 62 P C -0.964 176.502 177.300 0.277 0.000 1.208 62 P CA 0.005 63.197 63.100 0.154 0.000 0.777 62 P CB 0.566 32.286 31.700 0.032 0.000 0.875 63 V N 2.298 122.391 119.914 0.299 0.000 2.482 63 V HA 0.608 4.729 4.120 0.001 0.000 0.295 63 V C 0.544 176.548 176.094 -0.150 0.000 1.026 63 V CA -0.414 61.958 62.300 0.120 0.000 0.856 63 V CB 1.631 33.469 31.823 0.025 0.000 1.001 63 V HN 0.746 nan 8.190 nan 0.000 0.424 64 G N 3.364 111.805 108.800 -0.598 0.000 2.441 64 G HA2 0.766 4.726 3.960 0.001 0.000 0.334 64 G HA3 0.766 4.726 3.960 0.001 0.000 0.334 64 G C -0.913 173.662 174.900 -0.542 0.000 1.161 64 G CA -0.488 43.872 45.100 -1.232 0.000 0.935 64 G HN 0.640 nan 8.290 nan 0.000 0.488 65 E N -0.780 119.164 120.200 -0.426 0.000 2.227 65 E HA 0.572 4.923 4.350 0.001 0.000 0.268 65 E C -1.464 175.026 176.600 -0.183 0.000 0.907 65 E CA -0.727 55.526 56.400 -0.245 0.000 0.786 65 E CB 2.808 32.390 29.700 -0.198 0.000 1.191 65 E HN 0.238 nan 8.360 nan 0.000 0.411 66 L N 1.940 123.093 121.223 -0.116 0.000 2.470 66 L HA 0.394 4.735 4.340 0.001 0.000 0.268 66 L C -1.647 175.214 176.870 -0.014 0.000 0.964 66 L CA -0.435 54.373 54.840 -0.054 0.000 0.839 66 L CB 1.922 43.950 42.059 -0.052 0.000 1.276 66 L HN 0.446 nan 8.230 nan 0.000 0.403 67 D N 4.544 124.961 120.400 0.029 0.000 2.168 67 D HA 0.405 5.045 4.640 0.001 0.000 0.246 67 D C -0.904 175.464 176.300 0.115 0.000 1.050 67 D CA -0.256 53.770 54.000 0.043 0.000 0.857 67 D CB 1.800 42.613 40.800 0.021 0.000 1.169 67 D HN 0.407 nan 8.370 nan 0.000 0.453 68 I N 3.643 124.269 120.570 0.093 0.000 2.621 68 I HA 0.158 4.329 4.170 0.001 0.000 0.276 68 I C 0.618 176.788 176.117 0.088 0.000 1.118 68 I CA -0.100 61.282 61.300 0.137 0.000 1.159 68 I CB 0.543 38.602 38.000 0.098 0.000 1.357 68 I HN 0.356 nan 8.210 nan 0.000 0.513 69 T N 2.789 117.380 114.554 0.062 0.000 3.123 69 T HA 0.105 4.455 4.350 0.001 0.000 0.266 69 T C 1.270 175.953 174.700 -0.028 0.000 0.873 69 T CA -0.043 62.068 62.100 0.017 0.000 0.854 69 T CB 0.776 69.646 68.868 0.003 0.000 1.254 69 T HN 0.287 nan 8.240 nan 0.000 0.570 70 L N 0.043 121.215 121.223 -0.085 0.000 2.529 70 L HA 0.349 4.690 4.340 0.001 0.000 0.223 70 L C 0.585 177.234 176.870 -0.369 0.000 1.113 70 L CA 1.315 56.005 54.840 -0.250 0.000 0.861 70 L CB -0.309 41.532 42.059 -0.362 0.000 1.012 70 L HN 0.295 nan 8.230 nan 0.000 0.461 71 Y N -0.649 119.649 120.300 -0.004 0.000 2.467 71 Y HA 0.276 4.825 4.550 -0.001 0.000 0.259 71 Y C 0.982 176.881 175.900 -0.003 0.000 1.084 71 Y CA -0.969 57.129 58.100 -0.003 0.000 1.275 71 Y CB 0.279 38.737 38.460 -0.003 0.000 1.208 71 Y HN -0.043 nan 8.280 nan 0.000 0.511 92 P HA 0.291 nan 4.420 nan 0.000 0.263 92 P C -0.880 176.493 177.300 0.121 0.000 1.175 92 P CA 0.572 63.721 63.100 0.082 0.000 0.761 92 P CB 0.136 31.859 31.700 0.037 0.000 0.794 93 F N 4.453 124.403 119.950 0.000 0.000 2.404 93 F HA 0.377 4.904 4.527 0.000 0.000 0.354 93 F C -1.933 173.866 175.800 -0.002 0.000 1.122 93 F CA -2.937 55.062 58.000 -0.002 0.000 1.080 93 F CB 0.536 39.535 39.000 -0.003 0.000 1.131 93 F HN 0.286 nan 8.300 nan 0.000 0.471 94 P HA 0.062 nan 4.420 nan 0.000 0.261 94 P C -0.114 176.976 177.300 -0.350 0.000 1.173 94 P CA 0.295 63.111 63.100 -0.473 0.000 0.760 94 P CB 0.981 32.370 31.700 -0.518 0.000 0.783 95 V N 1.086 120.919 119.914 -0.134 0.000 3.474 95 V HA 0.014 4.134 4.120 0.001 0.000 0.195 95 V C 0.539 176.618 176.094 -0.026 0.000 1.431 95 V CA 0.604 62.884 62.300 -0.034 0.000 1.268 95 V CB -0.102 31.742 31.823 0.036 0.000 1.195 95 V HN 0.423 nan 8.190 nan 0.000 0.542 96 T N 2.169 116.706 114.554 -0.028 0.000 2.817 96 T HA 0.195 4.545 4.350 0.001 0.000 0.295 96 T C 0.596 175.280 174.700 -0.025 0.000 0.958 96 T CA 0.798 62.887 62.100 -0.019 0.000 1.157 96 T CB 0.194 69.053 68.868 -0.015 0.000 0.898 96 T HN 0.575 nan 8.240 nan 0.000 0.536 97 E N 0.231 120.421 120.200 -0.017 0.000 3.801 97 E HA -0.191 4.159 4.350 0.001 0.000 0.319 97 E C 0.354 176.942 176.600 -0.020 0.000 0.784 97 E CA 0.598 56.989 56.400 -0.016 0.000 1.183 97 E CB -0.223 29.466 29.700 -0.018 0.000 1.601 97 E HN 0.390 nan 8.360 nan 0.000 0.441 98 R N 0.820 121.304 120.500 -0.026 0.000 2.607 98 R HA 0.309 4.649 4.340 0.001 0.000 0.261 98 R C 0.287 176.584 176.300 -0.006 0.000 1.051 98 R CA -0.646 55.437 56.100 -0.030 0.000 1.110 98 R CB 0.246 30.511 30.300 -0.059 0.000 1.158 98 R HN 0.015 nan 8.270 nan 0.000 0.543 99 N N 1.247 119.948 118.700 0.002 0.000 2.500 99 N HA 0.075 4.815 4.740 0.001 0.000 0.236 99 N C -1.204 174.329 175.510 0.038 0.000 1.022 99 N CA -0.135 52.930 53.050 0.025 0.000 0.935 99 N CB 0.707 39.213 38.487 0.031 0.000 1.147 99 N HN 0.126 nan 8.380 nan 0.000 0.512 100 V N 5.970 125.912 119.914 0.047 0.000 2.405 100 V HA 0.241 4.361 4.120 0.001 0.000 0.264 100 V C 0.754 176.895 176.094 0.077 0.000 1.048 100 V CA -0.331 62.010 62.300 0.067 0.000 0.966 100 V CB 0.263 32.125 31.823 0.065 0.000 1.015 100 V HN 0.466 nan 8.190 nan 0.000 0.477 101 I N 6.592 127.213 120.570 0.084 0.000 2.310 101 I HA 0.297 4.468 4.170 0.001 0.000 0.287 101 I C 0.089 176.252 176.117 0.077 0.000 1.073 101 I CA -0.260 61.096 61.300 0.092 0.000 1.216 101 I CB 0.635 38.677 38.000 0.070 0.000 1.415 101 I HN 0.390 nan 8.210 nan 0.000 0.480 102 L N 6.442 127.709 121.223 0.072 0.000 2.456 102 L HA 0.260 4.600 4.340 0.001 0.000 0.272 102 L C -0.191 176.712 176.870 0.055 0.000 1.189 102 L CA -0.194 54.675 54.840 0.050 0.000 0.846 102 L CB 0.693 42.775 42.059 0.039 0.000 1.111 102 L HN 0.299 nan 8.230 nan 0.000 0.475 103 V N 2.111 122.045 119.914 0.034 0.000 2.577 103 V HA 0.472 4.593 4.120 0.001 0.000 0.303 103 V C -0.530 175.582 176.094 0.030 0.000 1.042 103 V CA -0.635 61.687 62.300 0.036 0.000 0.872 103 V CB 1.940 33.775 31.823 0.021 0.000 0.998 103 V HN 0.724 nan 8.190 nan 0.000 0.423 104 D N 2.100 122.526 120.400 0.043 0.000 2.596 104 D HA 0.256 4.897 4.640 0.001 0.000 0.234 104 D C -0.050 176.280 176.300 0.050 0.000 1.181 104 D CA -0.293 53.733 54.000 0.043 0.000 0.856 104 D CB 3.012 43.839 40.800 0.046 0.000 1.498 104 D HN 0.612 nan 8.370 nan 0.000 0.446 105 D N 0.218 120.648 120.400 0.049 0.000 2.183 105 D HA -0.022 4.618 4.640 0.001 0.000 0.205 105 D C 0.561 176.888 176.300 0.046 0.000 0.962 105 D CA 0.664 54.692 54.000 0.048 0.000 0.849 105 D CB 0.400 41.228 40.800 0.047 0.000 0.978 105 D HN 0.077 nan 8.370 nan 0.000 0.488 106 V N 1.032 120.976 119.914 0.051 0.000 2.638 106 V HA 0.299 4.419 4.120 0.001 0.000 0.306 106 V C -1.041 175.106 176.094 0.089 0.000 1.052 106 V CA -1.093 61.240 62.300 0.054 0.000 0.885 106 V CB 2.346 34.186 31.823 0.027 0.000 0.999 106 V HN 0.095 nan 8.190 nan 0.000 0.424 107 L N 4.955 126.239 121.223 0.100 0.000 2.265 107 L HA 0.544 4.885 4.340 0.001 0.000 0.289 107 L C -0.503 176.503 176.870 0.227 0.000 1.033 107 L CA 0.464 55.384 54.840 0.134 0.000 0.814 107 L CB 0.564 42.682 42.059 0.099 0.000 1.203 107 L HN 0.664 nan 8.230 nan 0.000 0.423 108 F N 1.711 121.687 119.950 0.044 0.000 2.138 108 F HA 0.071 4.600 4.527 0.003 0.000 0.212 108 F C 1.723 177.562 175.800 0.065 0.000 1.162 108 F CA 0.419 58.455 58.000 0.061 0.000 1.251 108 F CB 0.661 39.690 39.000 0.048 0.000 1.676 108 F HN 0.495 nan 8.300 nan 0.000 0.409 109 T N -1.716 112.731 114.554 -0.178 0.000 3.067 109 T HA 0.213 4.564 4.350 0.001 0.000 0.261 109 T C 1.463 176.115 174.700 -0.080 0.000 1.110 109 T CA 1.002 62.938 62.100 -0.273 0.000 1.113 109 T CB 0.047 68.668 68.868 -0.412 0.000 0.917 109 T HN 0.961 nan 8.240 nan 0.000 0.499 110 G N 1.665 110.462 108.800 -0.006 0.000 2.225 110 G HA2 -0.341 3.620 3.960 0.001 0.000 0.254 110 G HA3 -0.341 3.620 3.960 0.001 0.000 0.254 110 G C 1.119 176.016 174.900 -0.005 0.000 0.988 110 G CA 0.372 45.477 45.100 0.008 0.000 0.625 110 G HN 0.543 nan 8.290 nan 0.000 0.527 111 R N 0.051 120.536 120.500 -0.024 0.000 2.127 111 R HA -0.031 4.310 4.340 0.001 0.000 0.238 111 R C 2.655 178.955 176.300 0.000 0.000 1.134 111 R CA 1.941 58.029 56.100 -0.019 0.000 0.975 111 R CB -0.495 29.785 30.300 -0.034 0.000 0.865 111 R HN 0.469 nan 8.270 nan 0.000 0.447 112 T N 0.318 114.881 114.554 0.015 0.000 2.812 112 T HA -0.064 4.287 4.350 0.001 0.000 0.264 112 T C 1.960 176.665 174.700 0.009 0.000 1.042 112 T CA 1.086 63.200 62.100 0.024 0.000 1.140 112 T CB -0.081 68.812 68.868 0.042 0.000 0.870 112 T HN -0.007 nan 8.240 nan 0.000 0.445 113 V N 1.541 121.462 119.914 0.011 0.000 2.407 113 V HA -0.166 3.955 4.120 0.001 0.000 0.248 113 V C 2.642 178.725 176.094 -0.018 0.000 1.055 113 V CA 1.620 63.921 62.300 0.001 0.000 1.049 113 V CB -0.604 31.226 31.823 0.012 0.000 0.662 113 V HN 0.362 nan 8.190 nan 0.000 0.455 114 R N 0.123 120.613 120.500 -0.017 0.000 2.083 114 R HA -0.196 4.145 4.340 0.001 0.000 0.237 114 R C 2.330 178.601 176.300 -0.049 0.000 1.137 114 R CA 1.795 57.880 56.100 -0.026 0.000 0.951 114 R CB -0.454 29.836 30.300 -0.018 0.000 0.851 114 R HN 0.496 nan 8.270 nan 0.000 0.434 115 A N 0.662 123.455 122.820 -0.044 0.000 1.902 115 A HA -0.116 4.204 4.320 0.001 0.000 0.217 115 A C 2.353 179.819 177.584 -0.197 0.000 1.181 115 A CA 1.718 53.705 52.037 -0.083 0.000 0.623 115 A CB -0.773 18.226 19.000 -0.001 0.000 0.818 115 A HN 0.545 nan 8.150 nan 0.000 0.443 116 A N -0.475 122.268 122.820 -0.129 0.000 1.940 116 A HA -0.161 4.159 4.320 0.001 0.000 0.219 116 A C 2.276 179.775 177.584 -0.142 0.000 1.176 116 A CA 1.893 53.846 52.037 -0.141 0.000 0.631 116 A CB -0.556 18.407 19.000 -0.062 0.000 0.814 116 A HN 0.555 nan 8.150 nan 0.000 0.446 117 M N -0.643 118.897 119.600 -0.099 0.000 2.067 117 M HA -0.152 4.329 4.480 0.001 0.000 0.260 117 M C 1.714 177.949 176.300 -0.108 0.000 1.069 117 M CA 1.755 57.010 55.300 -0.076 0.000 1.117 117 M CB -0.910 31.662 32.600 -0.047 0.000 1.334 117 M HN 0.316 nan 8.290 nan 0.000 0.407 118 D N 0.933 121.253 120.400 -0.133 0.000 2.133 118 D HA -0.174 4.467 4.640 0.001 0.000 0.192 118 D C 1.900 178.067 176.300 -0.222 0.000 1.001 118 D CA 1.844 55.757 54.000 -0.145 0.000 0.844 118 D CB -0.401 40.315 40.800 -0.141 0.000 0.944 118 D HN 0.369 nan 8.370 nan 0.000 0.447 119 A N 0.906 123.480 122.820 -0.409 0.000 1.837 119 A HA -0.209 4.111 4.320 0.001 0.000 0.216 119 A C 2.629 180.114 177.584 -0.165 0.000 1.210 119 A CA 2.261 54.027 52.037 -0.453 0.000 0.632 119 A CB -1.149 17.527 19.000 -0.540 0.000 0.843 119 A HN 0.119 nan 8.150 nan 0.000 0.448 120 V N -0.169 119.677 119.914 -0.113 0.000 2.252 120 V HA -0.413 3.708 4.120 0.001 0.000 0.255 120 V C 2.640 178.724 176.094 -0.018 0.000 1.071 120 V CA 2.733 65.013 62.300 -0.033 0.000 1.050 120 V CB -0.755 31.059 31.823 -0.015 0.000 0.654 120 V HN 0.615 nan 8.190 nan 0.000 0.448 121 M N -0.677 118.904 119.600 -0.032 0.000 2.630 121 M HA -0.105 4.376 4.480 0.001 0.000 0.254 121 M C 1.654 177.948 176.300 -0.009 0.000 1.092 121 M CA 1.317 56.607 55.300 -0.016 0.000 1.087 121 M CB -0.351 32.238 32.600 -0.018 0.000 1.453 121 M HN 0.423 nan 8.290 nan 0.000 0.509 122 D N 0.251 120.643 120.400 -0.014 0.000 2.271 122 D HA -0.022 4.618 4.640 0.001 0.000 0.206 122 D C 1.836 178.151 176.300 0.026 0.000 0.967 122 D CA 0.610 54.616 54.000 0.010 0.000 0.867 122 D CB 0.437 41.250 40.800 0.022 0.000 0.960 122 D HN 0.271 nan 8.370 nan 0.000 0.509 123 L N -0.904 120.334 121.223 0.026 0.000 2.127 123 L HA 0.295 4.636 4.340 0.001 0.000 0.203 123 L C 1.115 178.004 176.870 0.031 0.000 1.080 123 L CA 0.939 55.803 54.840 0.040 0.000 0.768 123 L CB 0.019 42.111 42.059 0.055 0.000 0.924 123 L HN 0.176 nan 8.230 nan 0.000 0.444 124 G N -1.148 107.666 108.800 0.023 0.000 2.682 124 G HA2 0.407 4.368 3.960 0.001 0.000 0.303 124 G HA3 0.407 4.368 3.960 0.001 0.000 0.303 124 G C -1.229 173.676 174.900 0.009 0.000 1.341 124 G CA -0.762 44.347 45.100 0.015 0.000 0.784 124 G HN -0.057 nan 8.290 nan 0.000 0.497 125 R N 1.738 122.240 120.500 0.004 0.000 2.332 125 R HA 0.344 4.685 4.340 0.001 0.000 0.306 125 R C -2.479 173.821 176.300 -0.000 0.000 1.117 125 R CA -1.412 54.688 56.100 0.001 0.000 1.108 125 R CB 1.808 32.108 30.300 0.000 0.000 1.126 125 R HN 0.328 nan 8.270 nan 0.000 0.548 126 P HA 0.068 nan 4.420 nan 0.000 0.277 126 P C 0.129 177.431 177.300 0.003 0.000 1.240 126 P CA -0.039 63.063 63.100 0.003 0.000 0.798 126 P CB 1.547 33.254 31.700 0.012 0.000 0.979 127 A N 3.640 126.461 122.820 0.002 0.000 1.933 127 A HA -0.112 4.209 4.320 0.001 0.000 0.218 127 A C 1.124 178.713 177.584 0.008 0.000 1.175 127 A CA 1.367 53.406 52.037 0.003 0.000 0.628 127 A CB -0.480 18.522 19.000 0.003 0.000 0.814 127 A HN 0.769 nan 8.150 nan 0.000 0.444 128 R N -2.219 118.289 120.500 0.013 0.000 2.687 128 R HA 0.637 4.977 4.340 0.001 0.000 0.265 128 R C -2.060 174.256 176.300 0.027 0.000 1.048 128 R CA -0.779 55.332 56.100 0.018 0.000 0.884 128 R CB 0.447 30.760 30.300 0.022 0.000 1.258 128 R HN 0.067 nan 8.270 nan 0.000 0.469 129 I N 2.063 122.648 120.570 0.026 0.000 2.436 129 I HA 0.336 4.507 4.170 0.001 0.000 0.289 129 I C -0.538 175.605 176.117 0.044 0.000 1.010 129 I CA -0.919 60.402 61.300 0.035 0.000 1.098 129 I CB 2.245 40.257 38.000 0.021 0.000 1.266 129 I HN 0.539 nan 8.210 nan 0.000 0.434 130 Q N 5.054 124.899 119.800 0.076 0.000 2.377 130 Q HA 0.644 4.985 4.340 0.001 0.000 0.271 130 Q C -1.375 174.698 176.000 0.121 0.000 1.077 130 Q CA -1.000 54.865 55.803 0.104 0.000 0.820 130 Q CB 3.484 32.343 28.738 0.203 0.000 1.347 130 Q HN 0.407 nan 8.270 nan 0.000 0.444 131 L N 1.126 122.414 121.223 0.107 0.000 2.346 131 L HA 0.830 5.170 4.340 0.001 0.000 0.276 131 L C -1.620 175.363 176.870 0.188 0.000 1.006 131 L CA -0.296 54.612 54.840 0.112 0.000 0.817 131 L CB 1.730 43.824 42.059 0.058 0.000 1.272 131 L HN 0.728 nan 8.230 nan 0.000 0.421 132 A N 5.148 128.081 122.820 0.188 0.000 2.359 132 A HA 0.793 5.113 4.320 0.001 0.000 0.303 132 A C -1.173 176.486 177.584 0.124 0.000 1.066 132 A CA -0.143 52.026 52.037 0.220 0.000 0.730 132 A CB 1.469 20.591 19.000 0.203 0.000 1.211 132 A HN 1.257 nan 8.150 nan 0.000 0.439 133 V N 1.217 121.200 119.914 0.115 0.000 3.040 133 V HA 0.665 4.785 4.120 0.001 0.000 0.312 133 V C 0.533 176.672 176.094 0.075 0.000 1.115 133 V CA -0.579 61.770 62.300 0.082 0.000 0.998 133 V CB 1.534 33.401 31.823 0.074 0.000 1.042 133 V HN 0.971 nan 8.190 nan 0.000 0.433 134 L N 3.226 124.484 121.223 0.059 0.000 2.072 134 L HA 0.338 4.678 4.340 0.001 0.000 0.205 134 L C 0.770 177.668 176.870 0.046 0.000 1.079 134 L CA 2.554 57.424 54.840 0.050 0.000 0.752 134 L CB 0.301 42.385 42.059 0.041 0.000 0.906 134 L HN 1.005 nan 8.230 nan 0.000 0.436 135 V N -2.119 117.821 119.914 0.044 0.000 3.007 135 V HA 0.636 4.756 4.120 0.001 0.000 0.311 135 V C -1.725 174.396 176.094 0.045 0.000 1.120 135 V CA -0.738 61.584 62.300 0.038 0.000 0.980 135 V CB 1.971 33.808 31.823 0.023 0.000 1.033 135 V HN 0.240 nan 8.190 nan 0.000 0.429 136 D N 2.510 122.937 120.400 0.044 0.000 2.473 136 D HA 0.414 5.054 4.640 0.001 0.000 0.253 136 D C 0.707 177.040 176.300 0.055 0.000 1.233 136 D CA -0.367 53.668 54.000 0.059 0.000 0.908 136 D CB 1.750 42.581 40.800 0.051 0.000 1.170 136 D HN 0.785 nan 8.370 nan 0.000 0.558 137 R N 2.962 123.505 120.500 0.071 0.000 2.334 137 R HA 0.459 4.800 4.340 0.001 0.000 0.220 137 R C 1.091 177.486 176.300 0.158 0.000 0.917 137 R CA 0.050 56.193 56.100 0.071 0.000 1.073 137 R CB -0.147 30.135 30.300 -0.031 0.000 1.056 137 R HN 0.426 nan 8.270 nan 0.000 0.506 138 G N 1.422 110.309 108.800 0.145 0.000 2.645 138 G HA2 -0.309 3.652 3.960 0.001 0.000 0.239 138 G HA3 -0.309 3.652 3.960 0.001 0.000 0.239 138 G C -0.298 174.761 174.900 0.266 0.000 1.331 138 G CA -0.177 44.968 45.100 0.075 0.000 0.890 138 G HN 0.601 nan 8.290 nan 0.000 0.572 139 H N -1.798 117.369 119.070 0.161 0.000 2.880 139 H HA -0.127 4.430 4.556 0.001 0.000 0.304 139 H C 1.188 176.518 175.328 0.005 0.000 1.259 139 H CA 1.386 57.509 56.048 0.124 0.000 1.153 139 H CB -0.966 28.979 29.762 0.304 0.000 1.395 139 H HN 0.801 nan 8.280 nan 0.000 0.420 140 R N 1.366 121.904 120.500 0.063 0.000 2.590 140 R HA 0.085 4.425 4.340 0.001 0.000 0.274 140 R C 1.166 177.453 176.300 -0.022 0.000 1.061 140 R CA 0.629 56.736 56.100 0.012 0.000 1.081 140 R CB 0.450 30.756 30.300 0.010 0.000 0.984 140 R HN 0.454 nan 8.270 nan 0.000 0.448 141 E N 3.182 123.350 120.200 -0.053 0.000 2.630 141 E HA 0.184 4.534 4.350 0.001 0.000 0.218 141 E C -0.439 176.139 176.600 -0.038 0.000 0.977 141 E CA 0.031 56.398 56.400 -0.054 0.000 1.038 141 E CB 0.497 30.142 29.700 -0.092 0.000 1.051 141 E HN 0.337 nan 8.360 nan 0.000 0.487 142 L N 1.176 122.382 121.223 -0.029 0.000 2.415 142 L HA 0.385 4.725 4.340 0.001 0.000 0.256 142 L C -2.394 174.467 176.870 -0.015 0.000 1.010 142 L CA -2.264 52.564 54.840 -0.021 0.000 0.826 142 L CB 2.371 44.417 42.059 -0.021 0.000 1.405 142 L HN -0.215 nan 8.230 nan 0.000 0.410 143 P HA 0.219 nan 4.420 nan 0.000 0.226 143 P C -0.674 176.618 177.300 -0.012 0.000 1.783 143 P CA 0.425 63.518 63.100 -0.012 0.000 0.980 143 P CB -0.342 31.351 31.700 -0.012 0.000 1.967 144 I N 2.313 122.877 120.570 -0.009 0.000 2.530 144 I HA 0.486 4.657 4.170 0.001 0.000 0.297 144 I C 0.330 176.444 176.117 -0.004 0.000 1.011 144 I CA -1.178 60.118 61.300 -0.006 0.000 1.107 144 I CB 2.219 40.218 38.000 -0.002 0.000 1.285 144 I HN 0.049 nan 8.210 nan 0.000 0.436 145 R N 4.586 125.080 120.500 -0.010 0.000 2.668 145 R HA 0.825 5.165 4.340 0.001 0.000 0.272 145 R C -1.299 174.988 176.300 -0.021 0.000 1.019 145 R CA -0.684 55.408 56.100 -0.013 0.000 0.894 145 R CB 1.268 31.553 30.300 -0.026 0.000 1.228 145 R HN 0.584 nan 8.270 nan 0.000 0.460 146 A N 1.204 124.015 122.820 -0.014 0.000 2.386 146 A HA 0.236 4.557 4.320 0.001 0.000 0.248 146 A C -0.141 177.381 177.584 -0.103 0.000 1.082 146 A CA -0.352 51.675 52.037 -0.017 0.000 0.789 146 A CB 0.147 19.163 19.000 0.027 0.000 1.025 146 A HN 0.896 nan 8.150 nan 0.000 0.490 147 D N -0.112 120.175 120.400 -0.187 0.000 2.240 147 D HA 0.122 4.763 4.640 0.001 0.000 0.206 147 D C -0.622 175.168 176.300 -0.851 0.000 0.963 147 D CA 1.392 55.064 54.000 -0.546 0.000 0.863 147 D CB 0.141 40.531 40.800 -0.683 0.000 0.973 147 D HN 0.495 nan 8.370 nan 0.000 0.501 148 F N 0.273 120.234 119.950 0.018 0.000 2.547 148 F HA 0.400 4.928 4.527 0.001 0.000 0.316 148 F C -0.334 175.479 175.800 0.021 0.000 1.121 148 F CA -1.035 56.978 58.000 0.020 0.000 0.911 148 F CB 2.257 41.270 39.000 0.022 0.000 1.179 148 F HN -0.445 nan 8.300 nan 0.000 0.443 149 V N 2.326 122.343 119.914 0.173 0.000 2.525 149 V HA 0.395 4.515 4.120 0.001 0.000 0.299 149 V C 0.721 176.873 176.094 0.095 0.000 1.034 149 V CA -0.541 61.824 62.300 0.108 0.000 0.863 149 V CB 1.369 33.229 31.823 0.061 0.000 0.999 149 V HN 1.010 nan 8.190 nan 0.000 0.423 150 G N 3.697 112.546 108.800 0.082 0.000 2.480 150 G HA2 -0.115 3.846 3.960 0.001 0.000 0.216 150 G HA3 -0.115 3.846 3.960 0.001 0.000 0.216 150 G C 0.519 175.449 174.900 0.050 0.000 1.200 150 G CA 1.083 46.221 45.100 0.063 0.000 0.782 150 G HN 0.598 nan 8.290 nan 0.000 0.554 151 K N -0.473 119.953 120.400 0.044 0.000 2.569 151 K HA 0.148 4.469 4.320 0.001 0.000 0.259 151 K C -1.699 174.918 176.600 0.029 0.000 0.932 151 K CA -0.774 55.533 56.287 0.034 0.000 0.833 151 K CB 1.052 33.569 32.500 0.027 0.000 1.340 151 K HN 0.047 nan 8.250 nan 0.000 0.429 152 N N 2.358 121.073 118.700 0.024 0.000 2.444 152 N HA 0.227 4.968 4.740 0.001 0.000 0.271 152 N C -1.093 174.427 175.510 0.016 0.000 1.069 152 N CA -0.190 52.872 53.050 0.020 0.000 0.965 152 N CB 1.706 40.202 38.487 0.014 0.000 1.092 152 N HN 0.226 nan 8.380 nan 0.000 0.476 153 V N 4.821 124.745 119.914 0.017 0.000 2.380 153 V HA 0.231 4.352 4.120 0.001 0.000 0.272 153 V C -2.038 174.067 176.094 0.019 0.000 1.011 153 V CA -1.522 60.787 62.300 0.014 0.000 0.826 153 V CB 1.474 33.302 31.823 0.010 0.000 1.040 153 V HN 0.537 nan 8.190 nan 0.000 0.441 154 P HA 0.203 nan 4.420 nan 0.000 0.266 154 P C -0.143 177.190 177.300 0.055 0.000 1.195 154 P CA 0.600 63.715 63.100 0.024 0.000 0.768 154 P CB 1.012 32.718 31.700 0.010 0.000 0.838 155 T N -1.651 112.978 114.554 0.126 0.000 2.816 155 T HA 0.531 4.881 4.350 0.001 0.000 0.299 155 T C -0.236 174.634 174.700 0.284 0.000 1.230 155 T CA -0.805 61.383 62.100 0.148 0.000 1.007 155 T CB 1.041 69.955 68.868 0.076 0.000 1.289 155 T HN 0.445 nan 8.240 nan 0.000 0.508 156 S N 0.076 115.852 115.700 0.126 0.000 2.646 156 S HA 0.477 4.948 4.470 0.001 0.000 0.276 156 S C 1.131 175.685 174.600 -0.077 0.000 1.222 156 S CA -0.720 57.533 58.200 0.088 0.000 1.014 156 S CB 1.652 64.878 63.200 0.043 0.000 0.991 156 S HN 0.837 nan 8.310 nan 0.000 0.533 157 R N 1.610 122.013 120.500 -0.161 0.000 2.127 157 R HA -0.099 4.242 4.340 0.001 0.000 0.238 157 R C 2.474 178.729 176.300 -0.075 0.000 1.134 157 R CA 2.188 58.154 56.100 -0.224 0.000 0.975 157 R CB -1.156 29.073 30.300 -0.117 0.000 0.865 157 R HN 0.896 nan 8.270 nan 0.000 0.447 158 S N -0.301 115.376 115.700 -0.040 0.000 2.345 158 S HA -0.083 4.388 4.470 0.001 0.000 0.220 158 S C 0.505 175.090 174.600 -0.026 0.000 1.031 158 S CA 0.283 58.474 58.200 -0.016 0.000 0.996 158 S CB -0.462 62.736 63.200 -0.002 0.000 0.882 158 S HN 0.377 nan 8.310 nan 0.000 0.445 159 E N 1.471 121.652 120.200 -0.031 0.000 2.485 159 E HA 0.118 4.469 4.350 0.001 0.000 0.266 159 E C -0.609 175.946 176.600 -0.075 0.000 1.090 159 E CA 0.178 56.559 56.400 -0.031 0.000 0.987 159 E CB 0.210 29.898 29.700 -0.021 0.000 0.974 159 E HN 0.293 nan 8.360 nan 0.000 0.455 160 L N 3.557 124.755 121.223 -0.042 0.000 2.385 160 L HA 0.366 4.706 4.340 0.001 0.000 0.273 160 L C -1.157 175.685 176.870 -0.047 0.000 0.990 160 L CA -0.714 54.077 54.840 -0.082 0.000 0.821 160 L CB 1.491 43.512 42.059 -0.063 0.000 1.279 160 L HN 0.480 nan 8.230 nan 0.000 0.412 161 I N 5.261 125.770 120.570 -0.103 0.000 2.365 161 I HA 0.285 4.456 4.170 0.001 0.000 0.291 161 I C -0.056 176.034 176.117 -0.044 0.000 1.004 161 I CA -0.397 60.873 61.300 -0.050 0.000 1.311 161 I CB 1.810 39.760 38.000 -0.082 0.000 1.401 161 I HN 0.230 nan 8.210 nan 0.000 0.491 162 V N 7.703 127.619 119.914 0.003 0.000 2.350 162 V HA 0.309 4.430 4.120 0.001 0.000 0.285 162 V C 0.057 176.155 176.094 0.007 0.000 1.014 162 V CA -0.709 61.570 62.300 -0.034 0.000 0.831 162 V CB 2.012 33.770 31.823 -0.109 0.000 1.000 162 V HN 0.387 nan 8.190 nan 0.000 0.433 163 V N 5.347 125.258 119.914 -0.004 0.000 2.364 163 V HA 0.381 4.502 4.120 0.001 0.000 0.272 163 V C 0.160 176.257 176.094 0.004 0.000 1.036 163 V CA -0.468 61.836 62.300 0.008 0.000 0.880 163 V CB 1.316 33.148 31.823 0.013 0.000 0.991 163 V HN 0.884 nan 8.190 nan 0.000 0.460 164 E N 5.554 125.756 120.200 0.004 0.000 2.166 164 E HA 0.627 4.978 4.350 0.001 0.000 0.275 164 E C -1.208 175.382 176.600 -0.018 0.000 0.941 164 E CA -0.609 55.787 56.400 -0.007 0.000 0.784 164 E CB 2.437 32.135 29.700 -0.003 0.000 1.115 164 E HN 0.492 nan 8.360 nan 0.000 0.399 165 L N 2.271 123.471 121.223 -0.040 0.000 2.356 165 L HA 0.156 4.497 4.340 0.001 0.000 0.277 165 L C 1.459 178.254 176.870 -0.124 0.000 0.996 165 L CA -0.399 54.398 54.840 -0.073 0.000 0.822 165 L CB 1.860 43.875 42.059 -0.074 0.000 1.256 165 L HN 0.676 nan 8.230 nan 0.000 0.413 166 S N 0.940 116.573 115.700 -0.112 0.000 2.381 166 S HA -0.288 4.182 4.470 0.001 0.000 0.230 166 S C 1.306 175.795 174.600 -0.186 0.000 1.052 166 S CA 1.879 60.008 58.200 -0.118 0.000 1.068 166 S CB -0.350 62.796 63.200 -0.090 0.000 0.918 166 S HN 0.762 nan 8.310 nan 0.000 0.448 167 E N 0.413 120.423 120.200 -0.317 0.000 2.333 167 E HA -0.013 4.337 4.350 0.001 0.000 0.200 167 E C 1.672 178.025 176.600 -0.411 0.000 1.010 167 E CA 1.160 57.270 56.400 -0.483 0.000 0.841 167 E CB -0.130 28.924 29.700 -1.077 0.000 0.757 167 E HN 0.532 nan 8.360 nan 0.000 0.508 168 V N -0.293 119.442 119.914 -0.297 0.000 3.305 168 V HA -0.007 4.114 4.120 0.001 0.000 0.247 168 V C 0.424 176.472 176.094 -0.076 0.000 1.426 168 V CA 0.544 62.760 62.300 -0.140 0.000 1.162 168 V CB 0.574 32.357 31.823 -0.067 0.000 0.961 168 V HN 0.115 nan 8.190 nan 0.000 0.449 169 D N 0.246 120.599 120.400 -0.079 0.000 2.398 169 D HA 0.267 4.908 4.640 0.001 0.000 0.210 169 D C 1.742 178.016 176.300 -0.043 0.000 1.094 169 D CA 1.087 55.059 54.000 -0.047 0.000 0.839 169 D CB 1.275 42.054 40.800 -0.035 0.000 0.963 169 D HN 0.480 nan 8.370 nan 0.000 0.506 170 G N 2.013 110.778 108.800 -0.059 0.000 2.304 170 G HA2 -0.295 3.665 3.960 0.001 0.000 0.252 170 G HA3 -0.295 3.665 3.960 0.001 0.000 0.252 170 G C 0.432 175.307 174.900 -0.043 0.000 1.014 170 G CA 0.698 45.770 45.100 -0.047 0.000 0.619 170 G HN 0.511 nan 8.290 nan 0.000 0.525 171 I N -3.273 117.273 120.570 -0.041 0.000 3.093 171 I HA 0.713 4.883 4.170 0.001 0.000 0.308 171 I C -1.943 174.156 176.117 -0.031 0.000 1.303 171 I CA -1.364 59.917 61.300 -0.032 0.000 0.975 171 I CB 2.062 40.051 38.000 -0.018 0.000 1.286 171 I HN -0.162 nan 8.210 nan 0.000 0.459 172 D N 3.760 124.146 120.400 -0.024 0.000 2.317 172 D HA 0.441 5.081 4.640 0.001 0.000 0.234 172 D C -0.958 175.339 176.300 -0.005 0.000 1.112 172 D CA 0.363 54.353 54.000 -0.017 0.000 0.840 172 D CB 1.508 42.299 40.800 -0.016 0.000 1.078 172 D HN 0.640 nan 8.370 nan 0.000 0.486 173 Q N 1.280 121.080 119.800 0.001 0.000 2.468 173 Q HA 0.344 4.684 4.340 0.001 0.000 0.263 173 Q C -2.225 173.786 176.000 0.019 0.000 0.979 173 Q CA -0.615 55.194 55.803 0.010 0.000 0.932 173 Q CB 1.546 30.291 28.738 0.012 0.000 1.462 173 Q HN 0.193 nan 8.270 nan 0.000 0.403 174 V N 2.651 122.577 119.914 0.021 0.000 2.513 174 V HA 0.817 4.937 4.120 0.001 0.000 0.299 174 V C -0.432 175.684 176.094 0.036 0.000 1.035 174 V CA -0.184 62.133 62.300 0.028 0.000 0.889 174 V CB 1.597 33.432 31.823 0.020 0.000 0.988 174 V HN 0.855 nan 8.190 nan 0.000 0.440 175 S N 4.183 119.922 115.700 0.065 0.000 2.607 175 S HA 0.778 5.248 4.470 0.001 0.000 0.273 175 S C -1.135 173.533 174.600 0.114 0.000 1.148 175 S CA -0.864 57.378 58.200 0.070 0.000 0.833 175 S CB 1.841 65.093 63.200 0.086 0.000 1.130 175 S HN 0.452 nan 8.310 nan 0.000 0.470 176 I N 2.000 122.594 120.570 0.039 0.000 2.404 176 I HA 0.469 4.640 4.170 0.001 0.000 0.293 176 I C -0.823 175.292 176.117 -0.003 0.000 0.992 176 I CA -0.537 60.796 61.300 0.054 0.000 1.149 176 I CB 1.289 39.289 38.000 -0.000 0.000 1.315 176 I HN 0.657 nan 8.210 nan 0.000 0.446 177 H N 3.161 122.212 119.070 -0.031 0.000 2.569 177 H HA 0.565 5.121 4.556 0.001 0.000 0.357 177 H C -0.883 174.430 175.328 -0.026 0.000 1.153 177 H CA -0.667 55.366 56.048 -0.025 0.000 1.193 177 H CB 1.861 31.608 29.762 -0.024 0.000 1.602 177 H HN 0.448 nan 8.280 nan 0.000 0.523 178 E N 1.153 121.398 120.200 0.076 0.000 2.238 178 E HA 0.348 4.699 4.350 0.001 0.000 0.267 178 E C -0.683 175.942 176.600 0.043 0.000 0.887 178 E CA -0.997 55.426 56.400 0.039 0.000 0.769 178 E CB 1.400 31.106 29.700 0.010 0.000 1.187 178 E HN 0.395 nan 8.360 nan 0.000 0.416 179 K N 0.000 120.418 120.400 0.030 0.000 2.780 179 K HA 0.000 4.321 4.320 0.001 0.000 0.191 179 K CA 0.000 56.302 56.287 0.025 0.000 0.838 179 K CB 0.000 32.510 32.500 0.016 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543