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 3hgm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFNRIMVPVD GSKGAVKALE KGVGLQQLTG AELYILCVFK HXXXXXASLS DATA SEQUENCE MARPXQLDIP DDALKDYATE IAVQAKTRAT ELGVPADKVR AFVKGGRPSR DATA SEQUENCE TIVRFARKRE CDLVVIGAQG TNGDKSLLLG SVAQRVAGSA HCPVLVV 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 0.000 176.017 176.300 -0.472 0.000 1.140 1 M CA 0.000 55.053 55.300 -0.411 0.000 0.988 1 M CB 0.000 32.220 32.600 -0.634 0.000 1.302 2 F N 3.152 123.100 119.950 -0.002 0.000 2.427 2 F HA 0.571 5.098 4.527 -0.000 0.000 0.346 2 F C 0.829 176.633 175.800 0.006 0.000 1.120 2 F CA -0.665 57.334 58.000 -0.003 0.000 1.033 2 F CB 0.766 39.766 39.000 -0.001 0.000 1.126 2 F HN 0.045 nan 8.300 nan 0.000 0.462 3 N N 1.477 120.281 118.700 0.174 0.000 2.415 3 N HA 0.056 4.796 4.740 -0.000 0.000 0.174 3 N C 0.149 175.725 175.510 0.110 0.000 1.048 3 N CA 0.352 53.468 53.050 0.110 0.000 0.895 3 N CB 0.381 38.907 38.487 0.064 0.000 1.036 3 N HN 0.474 nan 8.380 nan 0.000 0.449 4 R N 0.724 121.282 120.500 0.096 0.000 2.575 4 R HA 0.404 4.743 4.340 -0.000 0.000 0.292 4 R C -1.498 174.810 176.300 0.013 0.000 1.246 4 R CA -0.238 55.887 56.100 0.041 0.000 0.973 4 R CB 0.414 30.663 30.300 -0.086 0.000 1.187 4 R HN -0.073 nan 8.270 nan 0.000 0.478 5 I N 4.593 125.200 120.570 0.062 0.000 2.336 5 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 5 I C 0.167 176.334 176.117 0.083 0.000 0.991 5 I CA -0.559 60.746 61.300 0.008 0.000 1.227 5 I CB 1.841 39.834 38.000 -0.012 0.000 1.366 5 I HN 0.467 nan 8.210 nan 0.000 0.466 6 M N 7.178 126.807 119.600 0.048 0.000 2.268 6 M HA 0.502 4.982 4.480 -0.000 0.000 0.344 6 M C -1.527 174.823 176.300 0.084 0.000 1.106 6 M CA -0.627 54.754 55.300 0.134 0.000 1.010 6 M CB 1.559 34.239 32.600 0.134 0.000 1.649 6 M HN 0.309 nan 8.290 nan 0.000 0.443 7 V N 7.103 127.083 119.914 0.109 0.000 2.304 7 V HA 0.400 4.519 4.120 -0.000 0.000 0.278 7 V C -2.353 173.775 176.094 0.058 0.000 1.018 7 V CA -1.558 60.778 62.300 0.060 0.000 0.814 7 V CB 0.906 32.758 31.823 0.047 0.000 1.021 7 V HN 0.726 nan 8.190 nan 0.000 0.440 8 P HA 0.262 nan 4.420 nan 0.000 0.276 8 P C -0.554 176.747 177.300 0.002 0.000 1.243 8 P CA 0.067 63.176 63.100 0.014 0.000 0.768 8 P CB 1.107 32.811 31.700 0.007 0.000 0.856 9 V N 0.112 120.020 119.914 -0.009 0.000 2.735 9 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 9 V C 0.063 176.131 176.094 -0.043 0.000 1.061 9 V CA -0.729 61.559 62.300 -0.021 0.000 0.913 9 V CB 2.419 34.230 31.823 -0.019 0.000 1.005 9 V HN 0.509 nan 8.190 nan 0.000 0.428 10 D N 1.215 121.587 120.400 -0.047 0.000 2.540 10 D HA 0.274 4.914 4.640 -0.000 0.000 0.229 10 D C 1.186 177.432 176.300 -0.090 0.000 1.250 10 D CA 0.393 54.353 54.000 -0.066 0.000 0.817 10 D CB 0.440 41.223 40.800 -0.029 0.000 1.060 10 D HN 1.720 nan 8.370 nan 0.000 0.508 11 G N 0.716 109.467 108.800 -0.081 0.000 2.143 11 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 11 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 11 G C 0.305 175.213 174.900 0.014 0.000 0.991 11 G CA 0.519 45.589 45.100 -0.050 0.000 0.689 11 G HN 0.893 nan 8.290 nan 0.000 0.522 12 S N -1.314 114.390 115.700 0.007 0.000 2.690 12 S HA 0.698 5.168 4.470 -0.000 0.000 0.291 12 S C 1.220 175.828 174.600 0.014 0.000 1.138 12 S CA 0.017 58.228 58.200 0.019 0.000 1.013 12 S CB 1.923 65.133 63.200 0.016 0.000 1.053 12 S HN 0.235 nan 8.310 nan 0.000 0.539 13 K N 0.922 121.332 120.400 0.016 0.000 2.097 13 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 13 K C 2.219 178.824 176.600 0.008 0.000 1.049 13 K CA 1.299 57.593 56.287 0.012 0.000 0.933 13 K CB -0.849 31.659 32.500 0.013 0.000 0.717 13 K HN 0.810 nan 8.250 nan 0.000 0.442 14 G N 1.270 110.075 108.800 0.008 0.000 2.440 14 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.218 14 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.218 14 G C 1.608 176.510 174.900 0.002 0.000 1.154 14 G CA 1.016 46.119 45.100 0.005 0.000 0.767 14 G HN 0.364 nan 8.290 nan 0.000 0.552 15 A N -0.048 122.773 122.820 0.001 0.000 1.969 15 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 15 A C 2.578 180.162 177.584 0.000 0.000 1.169 15 A CA 1.600 53.636 52.037 -0.001 0.000 0.635 15 A CB -0.452 18.544 19.000 -0.006 0.000 0.810 15 A HN 0.246 nan 8.150 nan 0.000 0.445 16 V N 0.519 120.434 119.914 0.002 0.000 2.343 16 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 16 V C 2.499 178.596 176.094 0.004 0.000 1.051 16 V CA 2.112 64.414 62.300 0.004 0.000 1.036 16 V CB -0.532 31.294 31.823 0.006 0.000 0.654 16 V HN 0.431 nan 8.190 nan 0.000 0.451 17 K N 0.402 120.804 120.400 0.004 0.000 2.097 17 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 17 K C 2.294 178.895 176.600 0.001 0.000 1.049 17 K CA 1.525 57.814 56.287 0.003 0.000 0.933 17 K CB -0.815 31.687 32.500 0.003 0.000 0.717 17 K HN 0.475 nan 8.250 nan 0.000 0.442 18 A N 1.613 124.432 122.820 -0.001 0.000 1.877 18 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 18 A C 2.246 179.829 177.584 -0.002 0.000 1.186 18 A CA 1.378 53.412 52.037 -0.004 0.000 0.620 18 A CB -0.653 18.344 19.000 -0.005 0.000 0.822 18 A HN 0.227 nan 8.150 nan 0.000 0.443 19 L N 0.174 121.398 121.223 0.003 0.000 2.042 19 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 19 L C 2.175 179.050 176.870 0.008 0.000 1.076 19 L CA 2.510 57.355 54.840 0.008 0.000 0.749 19 L CB -0.653 41.411 42.059 0.009 0.000 0.893 19 L HN 0.542 nan 8.230 nan 0.000 0.432 20 E N -0.849 119.355 120.200 0.007 0.000 2.110 20 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 20 E C 2.008 178.613 176.600 0.008 0.000 0.988 20 E CA 1.027 57.432 56.400 0.008 0.000 0.804 20 E CB -0.024 29.680 29.700 0.007 0.000 0.745 20 E HN 0.365 nan 8.360 nan 0.000 0.458 21 K N -0.059 120.343 120.400 0.003 0.000 2.103 21 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 21 K C 2.190 178.788 176.600 -0.003 0.000 1.052 21 K CA 0.984 57.271 56.287 0.000 0.000 0.945 21 K CB -0.526 31.970 32.500 -0.006 0.000 0.722 21 K HN 0.190 nan 8.250 nan 0.000 0.443 22 G N 1.165 109.961 108.800 -0.007 0.000 2.418 22 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 22 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 22 G C 1.695 176.603 174.900 0.013 0.000 1.158 22 G CA 0.769 45.864 45.100 -0.007 0.000 0.771 22 G HN 0.104 nan 8.290 nan 0.000 0.545 23 V N 1.550 121.475 119.914 0.019 0.000 2.295 23 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 23 V C 3.165 179.276 176.094 0.028 0.000 1.049 23 V CA 2.030 64.345 62.300 0.025 0.000 1.024 23 V CB -1.079 30.756 31.823 0.021 0.000 0.648 23 V HN 0.439 nan 8.190 nan 0.000 0.447 24 G N -0.345 108.469 108.800 0.024 0.000 2.440 24 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 24 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 24 G C 1.584 176.508 174.900 0.041 0.000 1.154 24 G CA 1.034 46.151 45.100 0.029 0.000 0.767 24 G HN 0.478 nan 8.290 nan 0.000 0.552 25 L N -0.252 120.996 121.223 0.043 0.000 2.240 25 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 25 L C 2.962 179.886 176.870 0.090 0.000 1.106 25 L CA 0.686 55.571 54.840 0.074 0.000 0.793 25 L CB -0.262 41.827 42.059 0.049 0.000 0.927 25 L HN 0.214 nan 8.230 nan 0.000 0.446 26 Q N 0.654 120.494 119.800 0.066 0.000 2.050 26 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 26 Q C 1.999 178.038 176.000 0.065 0.000 0.980 26 Q CA 1.788 57.635 55.803 0.072 0.000 0.840 26 Q CB -0.062 28.712 28.738 0.061 0.000 0.898 26 Q HN 0.565 nan 8.270 nan 0.000 0.424 27 Q N -0.250 119.581 119.800 0.052 0.000 2.291 27 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 27 Q C 1.909 177.936 176.000 0.044 0.000 0.970 27 Q CA 0.566 56.394 55.803 0.043 0.000 0.876 27 Q CB 0.126 28.884 28.738 0.034 0.000 0.935 27 Q HN 0.182 nan 8.270 nan 0.000 0.455 28 L N -0.093 121.163 121.223 0.055 0.000 2.270 28 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 28 L C 2.013 178.917 176.870 0.057 0.000 1.104 28 L CA 1.651 56.523 54.840 0.054 0.000 0.804 28 L CB 0.088 42.186 42.059 0.065 0.000 0.937 28 L HN 0.241 nan 8.230 nan 0.000 0.450 29 T N -6.058 108.542 114.554 0.076 0.000 2.959 29 T HA 0.312 4.662 4.350 -0.000 0.000 0.254 29 T C 1.407 176.146 174.700 0.065 0.000 1.003 29 T CA 0.313 62.459 62.100 0.075 0.000 0.950 29 T CB 0.262 69.209 68.868 0.130 0.000 1.090 29 T HN 0.307 nan 8.240 nan 0.000 0.503 30 G N 1.888 110.726 108.800 0.063 0.000 2.179 30 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.257 30 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.257 30 G C 0.380 175.323 174.900 0.072 0.000 1.010 30 G CA 0.140 45.274 45.100 0.058 0.000 0.736 30 G HN 1.205 nan 8.290 nan 0.000 0.513 31 A N -0.530 122.346 122.820 0.093 0.000 2.346 31 A HA 0.611 4.931 4.320 -0.000 0.000 0.252 31 A C 0.605 178.260 177.584 0.119 0.000 1.089 31 A CA 0.029 52.133 52.037 0.112 0.000 0.797 31 A CB 0.364 19.449 19.000 0.141 0.000 1.047 31 A HN 0.527 nan 8.150 nan 0.000 0.494 32 E N -0.752 119.538 120.200 0.150 0.000 2.373 32 E HA 0.259 4.609 4.350 -0.000 0.000 0.267 32 E C -1.172 175.576 176.600 0.247 0.000 1.032 32 E CA -0.212 56.312 56.400 0.207 0.000 0.889 32 E CB 0.820 30.712 29.700 0.319 0.000 0.984 32 E HN 0.387 nan 8.360 nan 0.000 0.425 33 L N 4.577 125.931 121.223 0.219 0.000 2.294 33 L HA 0.263 4.603 4.340 -0.000 0.000 0.283 33 L C -1.625 175.404 176.870 0.266 0.000 1.015 33 L CA -0.439 54.528 54.840 0.212 0.000 0.831 33 L CB 0.236 42.363 42.059 0.114 0.000 1.217 33 L HN 0.373 nan 8.230 nan 0.000 0.420 34 Y N 5.426 125.818 120.300 0.153 0.000 2.326 34 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 34 Y C 0.090 176.122 175.900 0.221 0.000 1.023 34 Y CA -0.324 57.933 58.100 0.261 0.000 1.143 34 Y CB 1.226 39.853 38.460 0.279 0.000 1.183 34 Y HN 0.418 nan 8.280 nan 0.000 0.485 35 I N 5.124 125.886 120.570 0.319 0.000 2.433 35 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 35 I C -1.277 174.960 176.117 0.200 0.000 1.001 35 I CA -0.946 60.469 61.300 0.192 0.000 1.119 35 I CB 1.785 39.839 38.000 0.090 0.000 1.289 35 I HN 0.331 nan 8.210 nan 0.000 0.438 36 L N 7.552 128.826 121.223 0.084 0.000 2.409 36 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 36 L C -1.273 175.574 176.870 -0.038 0.000 0.980 36 L CA -0.194 54.624 54.840 -0.037 0.000 0.826 36 L CB 1.646 43.560 42.059 -0.242 0.000 1.268 36 L HN 0.740 nan 8.230 nan 0.000 0.407 37 C N 5.621 124.903 119.300 -0.030 0.000 2.319 37 C HA 0.817 5.277 4.460 -0.000 0.000 0.323 37 C C -0.451 174.550 174.990 0.017 0.000 1.277 37 C CA -0.483 58.522 59.018 -0.023 0.000 1.517 37 C CB 0.593 28.309 27.740 -0.039 0.000 2.206 37 C HN 0.647 nan 8.230 nan 0.000 0.486 38 V N 7.302 127.215 119.914 -0.002 0.000 2.439 38 V HA 0.538 4.658 4.120 -0.000 0.000 0.282 38 V C -0.025 176.112 176.094 0.073 0.000 1.039 38 V CA -0.215 62.076 62.300 -0.014 0.000 0.913 38 V CB 0.896 32.675 31.823 -0.073 0.000 0.983 38 V HN 0.786 nan 8.190 nan 0.000 0.460 39 F N 1.929 121.882 119.950 0.006 0.000 2.538 39 F HA 0.744 5.271 4.527 0.000 0.000 0.325 39 F C -0.141 175.703 175.800 0.074 0.000 1.066 39 F CA -1.318 56.703 58.000 0.034 0.000 0.946 39 F CB 1.284 40.310 39.000 0.044 0.000 1.199 39 F HN 0.242 nan 8.300 nan 0.000 0.473 40 K N 3.344 123.832 120.400 0.147 0.000 2.227 40 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 40 K C -0.460 176.231 176.600 0.151 0.000 1.041 40 K CA -0.620 55.679 56.287 0.020 0.000 0.905 40 K CB 0.633 33.143 32.500 0.016 0.000 1.068 40 K HN 0.821 nan 8.250 nan 0.000 0.470 48 S N 1.484 117.171 115.700 -0.021 0.000 2.561 48 S HA 0.504 4.974 4.470 -0.000 0.000 0.245 48 S C 0.133 174.726 174.600 -0.012 0.000 1.001 48 S CA -0.198 57.992 58.200 -0.017 0.000 1.002 48 S CB -0.486 62.701 63.200 -0.022 0.000 0.805 48 S HN 0.579 nan 8.310 nan 0.000 0.458 49 L N 1.244 122.462 121.223 -0.009 0.000 2.322 49 L HA 0.455 4.795 4.340 -0.000 0.000 0.279 49 L C 1.535 178.403 176.870 -0.003 0.000 1.036 49 L CA -0.525 54.312 54.840 -0.005 0.000 0.807 49 L CB 1.757 43.814 42.059 -0.003 0.000 1.226 49 L HN 0.298 nan 8.230 nan 0.000 0.433 50 S N 3.102 118.800 115.700 -0.002 0.000 2.402 50 S HA 0.025 4.495 4.470 -0.000 0.000 0.229 50 S C 0.438 175.038 174.600 0.000 0.000 1.021 50 S CA 0.961 59.160 58.200 -0.001 0.000 0.974 50 S CB 0.174 63.373 63.200 -0.001 0.000 0.800 50 S HN 0.586 nan 8.310 nan 0.000 0.484 51 M N -0.128 119.472 119.600 0.001 0.000 2.569 51 M HA 0.625 5.105 4.480 -0.000 0.000 0.279 51 M C -1.188 175.113 176.300 0.003 0.000 1.253 51 M CA -0.680 54.621 55.300 0.002 0.000 0.867 51 M CB 1.778 34.380 32.600 0.002 0.000 1.727 51 M HN 0.055 nan 8.290 nan 0.000 0.467 52 A N 2.963 125.785 122.820 0.004 0.000 2.445 52 A HA 0.483 4.802 4.320 -0.000 0.000 0.242 52 A C -0.228 177.359 177.584 0.006 0.000 1.075 52 A CA -0.095 51.945 52.037 0.006 0.000 0.777 52 A CB 0.253 19.257 19.000 0.007 0.000 1.013 52 A HN 0.943 nan 8.150 nan 0.000 0.493 53 R N 1.160 121.664 120.500 0.007 0.000 2.707 53 R HA 0.328 4.668 4.340 -0.000 0.000 0.270 53 R C -1.897 174.407 176.300 0.007 0.000 1.083 53 R CA -0.935 55.170 56.100 0.007 0.000 1.182 53 R CB -0.317 29.989 30.300 0.009 0.000 1.084 53 R HN 0.557 nan 8.270 nan 0.000 0.528 57 L N 1.501 122.726 121.223 0.002 0.000 2.408 57 L HA 0.395 4.735 4.340 -0.000 0.000 0.215 57 L C -0.369 176.507 176.870 0.010 0.000 1.081 57 L CA 0.642 55.484 54.840 0.004 0.000 0.840 57 L CB 0.543 42.605 42.059 0.005 0.000 1.002 57 L HN 0.221 nan 8.230 nan 0.000 0.468 58 D N 1.518 121.925 120.400 0.012 0.000 2.429 58 D HA 0.101 4.741 4.640 -0.000 0.000 0.253 58 D C 0.182 176.493 176.300 0.018 0.000 1.294 58 D CA 0.446 54.457 54.000 0.018 0.000 1.063 58 D CB -0.155 40.656 40.800 0.018 0.000 1.096 58 D HN 0.187 nan 8.370 nan 0.000 0.516 59 I N 3.536 124.119 120.570 0.022 0.000 2.587 59 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 59 I C -1.616 174.519 176.117 0.030 0.000 1.134 59 I CA -1.498 59.814 61.300 0.019 0.000 1.410 59 I CB 0.280 38.293 38.000 0.020 0.000 1.392 59 I HN -0.013 nan 8.210 nan 0.000 0.545 60 P HA -0.052 nan 4.420 nan 0.000 0.266 60 P C 0.385 177.704 177.300 0.032 0.000 1.193 60 P CA -0.021 63.093 63.100 0.022 0.000 0.770 60 P CB 0.501 32.204 31.700 0.006 0.000 0.836 61 D N 1.420 121.851 120.400 0.051 0.000 2.158 61 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 61 D C 0.887 177.171 176.300 -0.025 0.000 0.995 61 D CA 1.486 55.531 54.000 0.074 0.000 0.846 61 D CB -0.110 40.754 40.800 0.107 0.000 0.941 61 D HN 0.444 nan 8.370 nan 0.000 0.456 62 D N 0.438 120.815 120.400 -0.038 0.000 2.178 62 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 62 D C 2.013 178.258 176.300 -0.092 0.000 0.974 62 D CA 0.938 54.889 54.000 -0.082 0.000 0.841 62 D CB -0.252 40.519 40.800 -0.048 0.000 0.953 62 D HN 0.149 nan 8.370 nan 0.000 0.478 63 A N 0.458 123.248 122.820 -0.050 0.000 1.873 63 A HA -0.088 4.231 4.320 -0.000 0.000 0.215 63 A C 2.260 179.832 177.584 -0.020 0.000 1.186 63 A CA 0.875 52.892 52.037 -0.033 0.000 0.616 63 A CB -0.780 18.209 19.000 -0.018 0.000 0.823 63 A HN 0.199 nan 8.150 nan 0.000 0.442 64 L N -0.752 120.463 121.223 -0.013 0.000 2.093 64 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 64 L C 2.609 179.361 176.870 -0.196 0.000 1.085 64 L CA 1.780 56.643 54.840 0.038 0.000 0.755 64 L CB -0.348 41.803 42.059 0.155 0.000 0.904 64 L HN 0.440 nan 8.230 nan 0.000 0.435 65 K N 0.025 120.096 120.400 -0.549 0.000 2.057 65 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 65 K C 1.636 177.998 176.600 -0.398 0.000 1.050 65 K CA 1.464 57.174 56.287 -0.961 0.000 0.935 65 K CB 0.083 32.014 32.500 -0.948 0.000 0.715 65 K HN 0.185 nan 8.250 nan 0.000 0.439 66 D N -0.295 119.985 120.400 -0.201 0.000 2.144 66 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 66 D C 1.648 177.955 176.300 0.011 0.000 0.978 66 D CA 0.836 54.787 54.000 -0.083 0.000 0.833 66 D CB -0.235 40.537 40.800 -0.047 0.000 0.961 66 D HN 0.237 nan 8.370 nan 0.000 0.470 67 Y N 1.781 122.016 120.300 -0.108 0.000 2.145 67 Y HA -0.125 4.424 4.550 -0.000 0.000 0.286 67 Y C 2.215 178.088 175.900 -0.046 0.000 1.145 67 Y CA 1.306 59.370 58.100 -0.060 0.000 1.148 67 Y CB -0.768 37.669 38.460 -0.038 0.000 0.981 67 Y HN -0.058 nan 8.280 nan 0.000 0.507 68 A N -0.770 121.962 122.820 -0.147 0.000 1.940 68 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 68 A C 2.277 179.789 177.584 -0.120 0.000 1.176 68 A CA 2.401 54.333 52.037 -0.176 0.000 0.631 68 A CB -1.328 17.666 19.000 -0.009 0.000 0.814 68 A HN 0.511 nan 8.150 nan 0.000 0.446 69 T N -0.123 114.371 114.554 -0.100 0.000 2.746 69 T HA -0.107 4.242 4.350 -0.000 0.000 0.267 69 T C 1.821 176.488 174.700 -0.055 0.000 1.039 69 T CA 1.414 63.471 62.100 -0.072 0.000 1.142 69 T CB -0.221 68.602 68.868 -0.076 0.000 0.866 69 T HN 0.484 nan 8.240 nan 0.000 0.444 70 E N 0.859 121.040 120.200 -0.032 0.000 2.077 70 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 70 E C 2.251 178.831 176.600 -0.033 0.000 0.989 70 E CA 0.805 57.202 56.400 -0.005 0.000 0.800 70 E CB -0.358 29.381 29.700 0.066 0.000 0.746 70 E HN 0.525 nan 8.360 nan 0.000 0.452 71 I N 1.069 121.581 120.570 -0.097 0.000 2.226 71 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 71 I C 2.515 178.588 176.117 -0.073 0.000 1.100 71 I CA 1.126 62.355 61.300 -0.119 0.000 1.374 71 I CB -0.320 37.533 38.000 -0.246 0.000 1.057 71 I HN -0.002 nan 8.210 nan 0.000 0.413 72 A N 0.267 123.045 122.820 -0.069 0.000 1.902 72 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 72 A C 2.420 179.977 177.584 -0.044 0.000 1.181 72 A CA 1.600 53.609 52.037 -0.047 0.000 0.623 72 A CB -0.877 18.098 19.000 -0.042 0.000 0.818 72 A HN 0.240 nan 8.150 nan 0.000 0.443 73 V N 0.085 119.971 119.914 -0.046 0.000 2.358 73 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 73 V C 2.714 178.790 176.094 -0.029 0.000 1.047 73 V CA 2.219 64.494 62.300 -0.041 0.000 1.035 73 V CB -0.799 31.001 31.823 -0.038 0.000 0.658 73 V HN 0.787 nan 8.190 nan 0.000 0.452 74 Q N 0.191 119.978 119.800 -0.022 0.000 2.061 74 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 74 Q C 2.255 178.247 176.000 -0.013 0.000 0.984 74 Q CA 2.296 58.091 55.803 -0.013 0.000 0.846 74 Q CB -0.300 28.434 28.738 -0.007 0.000 0.902 74 Q HN 0.614 nan 8.270 nan 0.000 0.421 75 A N 1.158 123.969 122.820 -0.016 0.000 1.902 75 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 75 A C 2.040 179.620 177.584 -0.008 0.000 1.181 75 A CA 1.806 53.837 52.037 -0.009 0.000 0.623 75 A CB -0.589 18.406 19.000 -0.008 0.000 0.818 75 A HN 0.451 nan 8.150 nan 0.000 0.443 76 K N -0.920 119.469 120.400 -0.018 0.000 2.057 76 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 76 K C 1.976 178.564 176.600 -0.019 0.000 1.050 76 K CA 1.876 58.149 56.287 -0.023 0.000 0.935 76 K CB -0.365 32.107 32.500 -0.046 0.000 0.715 76 K HN 0.411 nan 8.250 nan 0.000 0.439 77 T N 0.571 115.113 114.554 -0.019 0.000 2.746 77 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 77 T C 1.816 176.511 174.700 -0.007 0.000 1.039 77 T CA 1.512 63.603 62.100 -0.014 0.000 1.142 77 T CB -0.239 68.621 68.868 -0.013 0.000 0.866 77 T HN 0.209 nan 8.240 nan 0.000 0.444 78 R N 1.765 122.262 120.500 -0.005 0.000 2.092 78 R HA 0.175 4.515 4.340 -0.000 0.000 0.231 78 R C 2.348 178.650 176.300 0.003 0.000 1.119 78 R CA 1.494 57.594 56.100 -0.000 0.000 0.970 78 R CB -1.013 29.288 30.300 0.001 0.000 0.864 78 R HN 0.340 nan 8.270 nan 0.000 0.440 79 A N -0.900 121.922 122.820 0.003 0.000 1.908 79 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 79 A C 2.161 179.749 177.584 0.007 0.000 1.181 79 A CA 2.108 54.150 52.037 0.008 0.000 0.627 79 A CB -0.961 18.045 19.000 0.011 0.000 0.818 79 A HN 0.444 nan 8.150 nan 0.000 0.445 80 T N -0.229 114.326 114.554 0.002 0.000 2.857 80 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 80 T C 1.683 176.385 174.700 0.002 0.000 1.048 80 T CA 1.440 63.541 62.100 0.001 0.000 1.139 80 T CB -0.205 68.660 68.868 -0.005 0.000 0.874 80 T HN 0.654 nan 8.240 nan 0.000 0.455 81 E N 0.731 120.932 120.200 0.002 0.000 2.204 81 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 81 E C 1.711 178.314 176.600 0.005 0.000 0.990 81 E CA 0.726 57.127 56.400 0.003 0.000 0.821 81 E CB -0.150 29.551 29.700 0.002 0.000 0.750 81 E HN 0.429 nan 8.360 nan 0.000 0.477 82 L N -1.127 120.100 121.223 0.007 0.000 2.558 82 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 82 L C 1.429 178.305 176.870 0.011 0.000 1.128 82 L CA 0.464 55.310 54.840 0.009 0.000 0.868 82 L CB 0.454 42.519 42.059 0.010 0.000 1.006 82 L HN 0.323 nan 8.230 nan 0.000 0.454 83 G N -0.740 108.067 108.800 0.011 0.000 2.318 83 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.172 83 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.172 83 G C 0.129 175.038 174.900 0.015 0.000 1.002 83 G CA -0.347 44.761 45.100 0.013 0.000 0.697 83 G HN -0.019 nan 8.290 nan 0.000 0.483 84 V N 2.874 122.798 119.914 0.017 0.000 2.508 84 V HA 0.379 4.499 4.120 -0.000 0.000 0.281 84 V C -1.451 174.651 176.094 0.015 0.000 1.041 84 V CA -1.122 61.190 62.300 0.021 0.000 1.016 84 V CB 1.056 32.894 31.823 0.025 0.000 0.984 84 V HN 0.129 nan 8.190 nan 0.000 0.478 85 P HA 0.083 nan 4.420 nan 0.000 0.267 85 P C 0.604 177.906 177.300 0.004 0.000 1.200 85 P CA 0.153 63.259 63.100 0.011 0.000 0.772 85 P CB 0.702 32.411 31.700 0.014 0.000 0.855 86 A N 3.624 126.442 122.820 -0.003 0.000 1.908 86 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 86 A C 1.678 179.251 177.584 -0.018 0.000 1.181 86 A CA 2.082 54.111 52.037 -0.013 0.000 0.627 86 A CB -1.236 17.755 19.000 -0.016 0.000 0.818 86 A HN 0.660 nan 8.150 nan 0.000 0.445 87 D N -0.828 119.566 120.400 -0.010 0.000 2.348 87 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 87 D C 1.170 177.469 176.300 -0.002 0.000 0.970 87 D CA 0.801 54.795 54.000 -0.011 0.000 0.889 87 D CB -0.195 40.604 40.800 -0.002 0.000 0.912 87 D HN 0.287 nan 8.370 nan 0.000 0.524 88 K N 0.240 120.644 120.400 0.008 0.000 2.367 88 K HA 0.166 4.486 4.320 -0.000 0.000 0.194 88 K C 0.077 176.689 176.600 0.021 0.000 1.027 88 K CA -0.040 56.265 56.287 0.029 0.000 1.075 88 K CB 1.525 34.052 32.500 0.045 0.000 0.845 88 K HN 0.107 nan 8.250 nan 0.000 0.529 89 V N 2.459 122.366 119.914 -0.013 0.000 2.370 89 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 89 V C -0.144 175.888 176.094 -0.103 0.000 1.023 89 V CA -0.776 61.505 62.300 -0.030 0.000 0.857 89 V CB 1.293 33.105 31.823 -0.018 0.000 0.985 89 V HN 0.068 nan 8.190 nan 0.000 0.443 90 R N 3.433 123.832 120.500 -0.168 0.000 2.388 90 R HA 0.763 5.102 4.340 -0.000 0.000 0.314 90 R C -0.494 175.648 176.300 -0.263 0.000 0.959 90 R CA -0.326 55.588 56.100 -0.311 0.000 0.851 90 R CB 2.082 32.105 30.300 -0.462 0.000 1.168 90 R HN 0.796 nan 8.270 nan 0.000 0.472 91 A N 3.847 126.445 122.820 -0.370 0.000 2.317 91 A HA 0.783 5.103 4.320 -0.000 0.000 0.327 91 A C -0.987 176.321 177.584 -0.459 0.000 1.178 91 A CA -0.400 51.505 52.037 -0.220 0.000 0.817 91 A CB 0.471 19.386 19.000 -0.141 0.000 1.189 91 A HN 0.598 nan 8.150 nan 0.000 0.489 92 F N 0.812 120.726 119.950 -0.060 0.000 2.588 92 F HA 0.619 5.146 4.527 0.000 0.000 0.314 92 F C -0.138 175.605 175.800 -0.095 0.000 1.069 92 F CA -0.807 57.147 58.000 -0.077 0.000 0.931 92 F CB 2.581 41.492 39.000 -0.148 0.000 1.260 92 F HN 0.308 nan 8.300 nan 0.000 0.465 93 V N 2.337 122.334 119.914 0.138 0.000 2.531 93 V HA 0.515 4.635 4.120 -0.000 0.000 0.301 93 V C -0.782 175.425 176.094 0.188 0.000 1.034 93 V CA -0.986 61.399 62.300 0.141 0.000 0.865 93 V CB 2.094 33.989 31.823 0.121 0.000 0.995 93 V HN 0.670 nan 8.190 nan 0.000 0.424 94 K N 2.457 122.934 120.400 0.129 0.000 2.469 94 K HA 0.681 5.001 4.320 -0.000 0.000 0.254 94 K C -0.138 176.236 176.600 -0.377 0.000 0.939 94 K CA -0.705 55.570 56.287 -0.020 0.000 0.812 94 K CB 2.664 35.093 32.500 -0.120 0.000 1.301 94 K HN 0.835 nan 8.250 nan 0.000 0.433 95 G N 0.416 108.820 108.800 -0.659 0.000 2.356 95 G HA2 0.674 4.634 3.960 -0.000 0.000 0.298 95 G HA3 0.674 4.634 3.960 -0.000 0.000 0.298 95 G C -0.157 174.587 174.900 -0.260 0.000 1.145 95 G CA 0.034 44.497 45.100 -1.062 0.000 0.850 95 G HN 0.744 nan 8.290 nan 0.000 0.487 96 G N 1.194 109.885 108.800 -0.182 0.000 2.350 96 G HA2 0.218 4.178 3.960 -0.000 0.000 0.276 96 G HA3 0.218 4.178 3.960 -0.000 0.000 0.276 96 G C -0.891 173.928 174.900 -0.136 0.000 1.313 96 G CA -1.189 43.853 45.100 -0.096 0.000 0.903 96 G HN 0.748 nan 8.290 nan 0.000 0.490 97 R N 0.934 121.377 120.500 -0.095 0.000 2.267 97 R HA 0.309 4.649 4.340 -0.000 0.000 0.319 97 R C -1.946 174.321 176.300 -0.055 0.000 1.067 97 R CA -1.253 54.803 56.100 -0.073 0.000 0.936 97 R CB 1.588 31.855 30.300 -0.056 0.000 1.006 97 R HN 0.170 nan 8.270 nan 0.000 0.452 98 P HA -0.168 nan 4.420 nan 0.000 0.214 98 P C 1.010 178.295 177.300 -0.024 0.000 1.163 98 P CA 1.349 64.427 63.100 -0.037 0.000 0.883 98 P CB 0.217 31.902 31.700 -0.025 0.000 0.788 99 S N -0.489 115.202 115.700 -0.016 0.000 2.353 99 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 99 S C 2.073 176.673 174.600 -0.000 0.000 1.035 99 S CA 1.589 59.785 58.200 -0.005 0.000 1.025 99 S CB -0.811 62.386 63.200 -0.005 0.000 0.902 99 S HN 0.174 nan 8.310 nan 0.000 0.440 100 R N 0.882 121.378 120.500 -0.006 0.000 2.081 100 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 100 R C 2.071 178.374 176.300 0.005 0.000 1.131 100 R CA 1.957 58.056 56.100 -0.002 0.000 0.960 100 R CB -0.752 29.542 30.300 -0.011 0.000 0.856 100 R HN 0.312 nan 8.270 nan 0.000 0.436 101 T N 1.091 115.641 114.554 -0.006 0.000 2.777 101 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 101 T C 1.850 176.569 174.700 0.031 0.000 1.040 101 T CA 1.484 63.582 62.100 -0.002 0.000 1.141 101 T CB -0.125 68.713 68.868 -0.049 0.000 0.868 101 T HN 0.189 nan 8.240 nan 0.000 0.444 102 I N 1.669 122.250 120.570 0.019 0.000 2.127 102 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 102 I C 2.682 178.858 176.117 0.099 0.000 1.075 102 I CA 1.268 62.599 61.300 0.053 0.000 1.334 102 I CB -0.565 37.451 38.000 0.027 0.000 1.040 102 I HN 0.174 nan 8.210 nan 0.000 0.405 103 V N -0.932 119.021 119.914 0.064 0.000 2.427 103 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 103 V C 2.543 178.667 176.094 0.050 0.000 1.051 103 V CA 1.646 63.986 62.300 0.067 0.000 1.048 103 V CB -0.969 30.882 31.823 0.047 0.000 0.666 103 V HN 0.348 nan 8.190 nan 0.000 0.456 104 R N -0.749 119.775 120.500 0.041 0.000 2.075 104 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 104 R C 2.167 178.475 176.300 0.014 0.000 1.126 104 R CA 1.901 58.008 56.100 0.011 0.000 0.963 104 R CB -0.460 29.853 30.300 0.021 0.000 0.858 104 R HN 0.558 nan 8.270 nan 0.000 0.435 105 F N 0.930 120.829 119.950 -0.085 0.000 2.102 105 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 105 F C 2.114 177.832 175.800 -0.136 0.000 1.105 105 F CA 1.513 59.443 58.000 -0.117 0.000 1.239 105 F CB -0.474 38.460 39.000 -0.111 0.000 0.991 105 F HN 0.103 nan 8.300 nan 0.000 0.474 106 A N 0.475 123.311 122.820 0.026 0.000 1.908 106 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 106 A C 2.366 179.860 177.584 -0.149 0.000 1.181 106 A CA 1.936 53.955 52.037 -0.030 0.000 0.627 106 A CB -0.876 18.203 19.000 0.132 0.000 0.818 106 A HN 0.495 nan 8.150 nan 0.000 0.445 107 R N -0.479 119.843 120.500 -0.297 0.000 2.061 107 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 107 R C 2.037 178.077 176.300 -0.434 0.000 1.140 107 R CA 1.488 57.183 56.100 -0.676 0.000 0.940 107 R CB -0.236 29.746 30.300 -0.529 0.000 0.839 107 R HN 0.283 nan 8.270 nan 0.000 0.429 108 K N 0.141 120.347 120.400 -0.323 0.000 2.152 108 K HA -0.157 4.162 4.320 -0.000 0.000 0.206 108 K C 1.951 178.348 176.600 -0.338 0.000 1.048 108 K CA 1.070 57.189 56.287 -0.280 0.000 0.933 108 K CB -0.103 32.260 32.500 -0.228 0.000 0.721 108 K HN 0.023 nan 8.250 nan 0.000 0.447 109 R N 1.194 121.401 120.500 -0.488 0.000 2.334 109 R HA 0.043 4.383 4.340 -0.000 0.000 0.216 109 R C -0.398 175.651 176.300 -0.418 0.000 0.905 109 R CA 0.128 55.897 56.100 -0.553 0.000 1.064 109 R CB -0.264 29.441 30.300 -0.991 0.000 1.046 109 R HN 0.190 nan 8.270 nan 0.000 0.508 110 E N -0.587 119.436 120.200 -0.295 0.000 2.360 110 E HA -0.256 4.094 4.350 -0.000 0.000 0.238 110 E C -0.690 175.844 176.600 -0.110 0.000 1.186 110 E CA 0.503 56.814 56.400 -0.148 0.000 0.719 110 E CB -2.210 27.421 29.700 -0.116 0.000 1.236 110 E HN 0.292 nan 8.360 nan 0.000 0.386 111 C N 1.134 120.358 119.300 -0.127 0.000 2.644 111 C HA 0.060 4.520 4.460 -0.000 0.000 0.417 111 C C 1.613 176.612 174.990 0.015 0.000 1.304 111 C CA 0.295 59.253 59.018 -0.100 0.000 2.035 111 C CB 0.239 27.905 27.740 -0.123 0.000 2.673 111 C HN 0.514 nan 8.230 nan 0.000 0.602 112 D N 0.202 120.602 120.400 0.001 0.000 2.398 112 D HA 0.324 4.964 4.640 -0.000 0.000 0.210 112 D C -0.302 175.991 176.300 -0.012 0.000 1.094 112 D CA 0.015 54.033 54.000 0.030 0.000 0.839 112 D CB 0.028 40.918 40.800 0.150 0.000 0.963 112 D HN 0.301 nan 8.370 nan 0.000 0.506 113 L N 0.336 121.478 121.223 -0.136 0.000 2.513 113 L HA 0.498 4.838 4.340 -0.000 0.000 0.261 113 L C -1.840 174.920 176.870 -0.184 0.000 0.945 113 L CA -0.948 53.714 54.840 -0.297 0.000 0.848 113 L CB 2.434 44.049 42.059 -0.740 0.000 1.334 113 L HN -0.166 nan 8.230 nan 0.000 0.407 114 V N 5.165 124.989 119.914 -0.150 0.000 2.384 114 V HA 0.566 4.686 4.120 -0.000 0.000 0.287 114 V C -0.538 175.501 176.094 -0.092 0.000 1.020 114 V CA -0.678 61.575 62.300 -0.079 0.000 0.850 114 V CB 1.787 33.589 31.823 -0.035 0.000 0.987 114 V HN 0.501 nan 8.190 nan 0.000 0.436 115 V N 6.957 126.830 119.914 -0.070 0.000 2.347 115 V HA 0.549 4.669 4.120 -0.000 0.000 0.280 115 V C -0.215 175.863 176.094 -0.027 0.000 1.021 115 V CA -0.340 61.924 62.300 -0.061 0.000 0.847 115 V CB 1.465 33.250 31.823 -0.063 0.000 0.990 115 V HN 0.754 nan 8.190 nan 0.000 0.444 116 I N 2.857 123.412 120.570 -0.025 0.000 2.730 116 I HA 0.798 4.968 4.170 -0.000 0.000 0.298 116 I C 0.788 176.898 176.117 -0.011 0.000 1.089 116 I CA -0.472 60.820 61.300 -0.013 0.000 1.041 116 I CB 2.014 40.008 38.000 -0.011 0.000 1.235 116 I HN 0.703 nan 8.210 nan 0.000 0.423 117 G N 3.768 112.564 108.800 -0.006 0.000 2.441 117 G HA2 0.360 4.320 3.960 -0.000 0.000 0.243 117 G HA3 0.360 4.320 3.960 -0.000 0.000 0.243 117 G C 0.723 175.620 174.900 -0.004 0.000 1.281 117 G CA 0.248 45.345 45.100 -0.004 0.000 0.854 117 G HN 0.931 nan 8.290 nan 0.000 0.560 118 A N 1.725 124.544 122.820 -0.003 0.000 1.930 118 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 118 A C 1.333 178.917 177.584 0.000 0.000 1.175 118 A CA 1.125 53.161 52.037 -0.002 0.000 0.627 118 A CB -0.055 18.944 19.000 -0.001 0.000 0.815 118 A HN 0.683 nan 8.150 nan 0.000 0.443 119 Q N -2.876 116.925 119.800 0.002 0.000 2.528 119 Q HA 0.563 4.903 4.340 -0.000 0.000 0.289 119 Q C 0.036 176.039 176.000 0.005 0.000 1.091 119 Q CA -0.302 55.503 55.803 0.004 0.000 0.797 119 Q CB 2.122 30.863 28.738 0.005 0.000 1.466 119 Q HN 0.341 nan 8.270 nan 0.000 0.436 120 G N -0.739 108.065 108.800 0.008 0.000 3.214 120 G HA2 0.205 4.164 3.960 -0.000 0.000 0.188 120 G HA3 0.205 4.164 3.960 -0.000 0.000 0.188 120 G C 0.583 175.493 174.900 0.017 0.000 1.126 120 G CA 0.253 45.359 45.100 0.010 0.000 0.796 120 G HN 0.616 nan 8.290 nan 0.000 0.631 121 T N -1.237 113.331 114.554 0.023 0.000 2.962 121 T HA -0.029 4.321 4.350 -0.000 0.000 0.270 121 T C 1.034 175.751 174.700 0.029 0.000 1.088 121 T CA 1.298 63.419 62.100 0.035 0.000 1.127 121 T CB -0.100 68.800 68.868 0.053 0.000 0.883 121 T HN 0.203 nan 8.240 nan 0.000 0.493 122 N N 1.845 120.558 118.700 0.022 0.000 2.320 122 N HA 0.250 4.990 4.740 -0.000 0.000 0.237 122 N C 0.559 176.077 175.510 0.013 0.000 1.129 122 N CA -0.050 53.010 53.050 0.018 0.000 0.854 122 N CB 0.407 38.903 38.487 0.016 0.000 1.083 122 N HN 0.583 nan 8.380 nan 0.000 0.504 123 G N 0.972 109.780 108.800 0.014 0.000 2.361 123 G HA2 0.053 4.013 3.960 -0.000 0.000 0.260 123 G HA3 0.053 4.013 3.960 -0.000 0.000 0.260 123 G C 0.557 175.463 174.900 0.010 0.000 1.261 123 G CA -0.307 44.799 45.100 0.011 0.000 0.897 123 G HN 0.189 nan 8.290 nan 0.000 0.499 124 D N 1.166 121.571 120.400 0.008 0.000 2.402 124 D HA 0.023 4.662 4.640 -0.000 0.000 0.216 124 D C 0.690 176.994 176.300 0.006 0.000 1.128 124 D CA -0.508 53.496 54.000 0.007 0.000 0.833 124 D CB -0.029 40.774 40.800 0.006 0.000 0.971 124 D HN 0.581 nan 8.370 nan 0.000 0.503 125 K N -0.358 120.046 120.400 0.006 0.000 3.117 125 K HA -0.125 4.195 4.320 -0.000 0.000 0.269 125 K C -0.412 176.191 176.600 0.005 0.000 1.098 125 K CA 0.527 56.817 56.287 0.006 0.000 0.785 125 K CB -2.138 30.366 32.500 0.006 0.000 1.242 125 K HN 0.199 nan 8.250 nan 0.000 0.491 126 S N -0.306 115.396 115.700 0.004 0.000 2.823 126 S HA 0.496 4.966 4.470 -0.000 0.000 0.316 126 S C 1.002 175.604 174.600 0.003 0.000 1.116 126 S CA -0.996 57.206 58.200 0.004 0.000 0.911 126 S CB 0.989 64.191 63.200 0.004 0.000 1.276 126 S HN 0.240 nan 8.310 nan 0.000 0.565 127 L N 1.004 122.229 121.223 0.003 0.000 2.627 127 L HA 0.243 4.583 4.340 -0.000 0.000 0.233 127 L C -0.300 176.572 176.870 0.002 0.000 1.144 127 L CA 0.242 55.084 54.840 0.002 0.000 0.892 127 L CB -0.589 41.471 42.059 0.002 0.000 1.039 127 L HN 0.295 nan 8.230 nan 0.000 0.442 128 L N 1.842 123.067 121.223 0.003 0.000 2.500 128 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 128 L C 0.261 177.132 176.870 0.002 0.000 1.149 128 L CA -0.175 54.666 54.840 0.002 0.000 0.897 128 L CB 0.586 42.647 42.059 0.003 0.000 1.178 128 L HN 0.110 nan 8.230 nan 0.000 0.473 129 L N 4.106 125.330 121.223 0.001 0.000 2.410 129 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 129 L C 0.834 177.705 176.870 0.001 0.000 1.144 129 L CA 0.378 55.218 54.840 0.001 0.000 0.863 129 L CB 0.950 43.009 42.059 -0.000 0.000 1.140 129 L HN 0.657 nan 8.230 nan 0.000 0.463 130 G N 2.902 111.702 108.800 0.001 0.000 2.554 130 G HA2 0.146 4.106 3.960 -0.000 0.000 0.238 130 G HA3 0.146 4.106 3.960 -0.000 0.000 0.238 130 G C 0.973 175.873 174.900 0.001 0.000 1.259 130 G CA 0.205 45.306 45.100 0.002 0.000 0.843 130 G HN 0.907 nan 8.290 nan 0.000 0.582 131 S N 0.529 116.229 115.700 0.001 0.000 2.406 131 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 131 S C 2.198 176.797 174.600 -0.001 0.000 1.020 131 S CA 1.242 59.442 58.200 -0.000 0.000 0.965 131 S CB -0.223 62.977 63.200 -0.000 0.000 0.798 131 S HN 0.298 nan 8.310 nan 0.000 0.488 132 V N 2.673 122.586 119.914 -0.001 0.000 2.307 132 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 132 V C 3.183 179.276 176.094 -0.002 0.000 1.045 132 V CA 1.513 63.812 62.300 -0.002 0.000 1.024 132 V CB -1.589 30.232 31.823 -0.003 0.000 0.651 132 V HN 0.645 nan 8.190 nan 0.000 0.449 133 A N -0.437 122.382 122.820 -0.002 0.000 1.892 133 A HA -0.361 3.959 4.320 -0.000 0.000 0.218 133 A C 2.283 179.865 177.584 -0.003 0.000 1.188 133 A CA 2.470 54.505 52.037 -0.003 0.000 0.631 133 A CB -0.661 18.337 19.000 -0.003 0.000 0.822 133 A HN 0.619 nan 8.150 nan 0.000 0.447 134 Q N -0.633 119.166 119.800 -0.002 0.000 2.030 134 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 134 Q C 2.319 178.318 176.000 -0.001 0.000 0.986 134 Q CA 1.959 57.761 55.803 -0.002 0.000 0.843 134 Q CB -0.110 28.628 28.738 -0.001 0.000 0.904 134 Q HN 0.685 nan 8.270 nan 0.000 0.420 135 R N -0.678 119.822 120.500 -0.001 0.000 2.092 135 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 135 R C 2.355 178.656 176.300 0.003 0.000 1.119 135 R CA 1.306 57.407 56.100 0.001 0.000 0.970 135 R CB -0.130 30.170 30.300 -0.001 0.000 0.864 135 R HN 0.144 nan 8.270 nan 0.000 0.440 136 V N 0.905 120.820 119.914 0.003 0.000 2.358 136 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 136 V C 2.388 178.484 176.094 0.003 0.000 1.047 136 V CA 1.920 64.224 62.300 0.007 0.000 1.035 136 V CB -0.678 31.148 31.823 0.006 0.000 0.658 136 V HN 0.406 nan 8.190 nan 0.000 0.452 137 A N 0.564 123.382 122.820 -0.003 0.000 1.908 137 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 137 A C 2.383 179.964 177.584 -0.004 0.000 1.181 137 A CA 2.115 54.148 52.037 -0.007 0.000 0.627 137 A CB -1.147 17.848 19.000 -0.008 0.000 0.818 137 A HN 0.540 nan 8.150 nan 0.000 0.445 138 G N -0.756 108.044 108.800 -0.000 0.000 2.403 138 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 138 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 138 G C 1.811 176.715 174.900 0.006 0.000 1.154 138 G CA 1.597 46.698 45.100 0.002 0.000 0.784 138 G HN 0.887 nan 8.290 nan 0.000 0.538 139 S N -0.203 115.503 115.700 0.010 0.000 2.502 139 S HA 0.592 5.061 4.470 -0.000 0.000 0.215 139 S C 1.304 175.925 174.600 0.035 0.000 1.009 139 S CA 0.531 58.742 58.200 0.019 0.000 0.908 139 S CB 0.166 63.376 63.200 0.016 0.000 0.801 139 S HN 0.536 nan 8.310 nan 0.000 0.505 140 A N 3.250 126.089 122.820 0.033 0.000 2.483 140 A HA 0.286 4.606 4.320 -0.000 0.000 0.238 140 A C 1.321 178.941 177.584 0.060 0.000 1.070 140 A CA 0.291 52.364 52.037 0.059 0.000 0.770 140 A CB -0.153 18.858 19.000 0.020 0.000 1.008 140 A HN 0.692 nan 8.150 nan 0.000 0.497 141 H N 0.265 119.325 119.070 -0.016 0.000 2.529 141 H HA 0.017 4.572 4.556 -0.000 0.000 0.277 141 H C 0.622 175.944 175.328 -0.010 0.000 0.999 141 H CA 0.931 56.970 56.048 -0.016 0.000 1.256 141 H CB -1.080 28.667 29.762 -0.025 0.000 1.402 141 H HN 0.798 nan 8.280 nan 0.000 0.566 142 C N -0.221 118.694 119.300 -0.642 0.000 2.822 142 C HA 0.712 5.172 4.460 -0.000 0.000 0.341 142 C C -2.609 172.252 174.990 -0.215 0.000 1.301 142 C CA -2.320 56.387 59.018 -0.518 0.000 1.706 142 C CB 1.802 29.139 27.740 -0.673 0.000 2.178 142 C HN 0.082 nan 8.230 nan 0.000 0.481 143 P HA 0.321 nan 4.420 nan 0.000 0.268 143 P C -0.897 176.344 177.300 -0.100 0.000 1.205 143 P CA 0.116 63.176 63.100 -0.068 0.000 0.771 143 P CB 0.393 32.098 31.700 0.008 0.000 0.858 144 V N 4.336 124.207 119.914 -0.071 0.000 2.407 144 V HA 0.224 4.344 4.120 -0.000 0.000 0.291 144 V C -0.181 175.877 176.094 -0.060 0.000 1.018 144 V CA -0.687 61.572 62.300 -0.069 0.000 0.842 144 V CB 1.545 33.343 31.823 -0.042 0.000 0.996 144 V HN 0.347 nan 8.190 nan 0.000 0.426 145 L N 7.242 128.418 121.223 -0.079 0.000 2.261 145 L HA 0.510 4.849 4.340 -0.000 0.000 0.289 145 L C -0.209 176.637 176.870 -0.041 0.000 1.059 145 L CA 0.293 55.096 54.840 -0.062 0.000 0.816 145 L CB 1.237 43.243 42.059 -0.088 0.000 1.191 145 L HN 0.459 nan 8.230 nan 0.000 0.431 146 V N 6.659 126.557 119.914 -0.026 0.000 2.368 146 V HA 0.381 4.501 4.120 -0.000 0.000 0.266 146 V C 0.425 176.511 176.094 -0.013 0.000 1.045 146 V CA -0.381 61.909 62.300 -0.017 0.000 0.899 146 V CB 1.093 32.909 31.823 -0.012 0.000 1.006 146 V HN 0.589 nan 8.190 nan 0.000 0.470 147 V N 0.000 119.907 119.914 -0.012 0.000 2.409 147 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 147 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 147 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556