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 1ufr_1_B DATA FIRST_RESID 2 DATA SEQUENCE RFKAELXNAP EXRRALYRIA HEIVEANKGT EGLALVGIHT RGIPLAHRIA DATA SEQUENCE RFIAEFEGKE VPVGVLDITL XXXXXXXXXX XPQVRETRIP FDLTGKAIVL DATA SEQUENCE VDDVLYTGRT ARAALDALID LGRPRRIYLA VLVDRGHREL PIRADFVGKN DATA SEQUENCE VPTSRSEVVK VKVEEVDGED RVELWER 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.277 176.300 -0.038 0.000 0.893 2 R CA 0.000 56.271 56.100 0.285 0.000 0.921 2 R CB 0.000 30.688 30.300 0.647 0.000 0.687 3 F N 3.439 122.922 119.950 -0.779 0.000 2.456 3 F HA 0.253 4.780 4.527 -0.001 0.000 0.358 3 F C 1.354 176.793 175.800 -0.602 0.000 1.095 3 F CA 0.727 57.918 58.000 -1.348 0.000 1.216 3 F CB 1.003 39.245 39.000 -1.264 0.000 1.125 3 F HN -0.057 nan 8.300 nan 0.000 0.549 4 K N 4.167 123.781 120.400 -1.310 0.000 2.325 4 K HA 0.634 4.954 4.320 -0.001 0.000 0.203 4 K C -0.618 175.451 176.600 -0.885 0.000 1.128 4 K CA 0.564 56.385 56.287 -0.777 0.000 0.931 4 K CB 0.557 32.795 32.500 -0.437 0.000 1.125 4 K HN 0.717 nan 8.250 nan 0.000 0.487 5 A N 0.626 122.712 122.820 -1.223 0.000 2.586 5 A HA 0.273 4.593 4.320 -0.001 0.000 0.291 5 A C -1.842 175.521 177.584 -0.368 0.000 1.062 5 A CA -0.718 50.957 52.037 -0.604 0.000 0.666 5 A CB 1.098 19.941 19.000 -0.261 0.000 1.281 5 A HN 0.198 nan 8.150 nan 0.000 0.421 6 E N 1.361 121.575 120.200 0.022 0.000 2.130 6 E HA 0.550 4.899 4.350 -0.001 0.000 0.284 6 E C -0.735 175.893 176.600 0.048 0.000 1.018 6 E CA -0.414 56.059 56.400 0.121 0.000 0.817 6 E CB 0.440 30.251 29.700 0.184 0.000 1.078 6 E HN 0.538 nan 8.360 nan 0.000 0.396 10 A N -0.293 122.566 122.820 0.066 0.000 1.896 10 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 10 A C -0.638 176.990 177.584 0.074 0.000 1.206 10 A CA 2.667 54.748 52.037 0.073 0.000 0.647 10 A CB -2.021 17.018 19.000 0.065 0.000 0.828 10 A HN 0.750 nan 8.150 nan 0.000 0.455 11 P HA -0.093 nan 4.420 nan 0.000 0.215 11 P C 0.492 177.819 177.300 0.045 0.000 1.153 11 P CA 1.144 64.267 63.100 0.039 0.000 0.853 11 P CB -0.096 31.617 31.700 0.022 0.000 0.788 15 R N 0.905 121.472 120.500 0.112 0.000 2.083 15 R HA -0.025 4.314 4.340 -0.001 0.000 0.237 15 R C 1.851 178.238 176.300 0.146 0.000 1.137 15 R CA 2.063 58.209 56.100 0.076 0.000 0.951 15 R CB -0.211 30.105 30.300 0.027 0.000 0.851 15 R HN 0.315 nan 8.270 nan 0.000 0.434 16 A N 0.951 123.855 122.820 0.141 0.000 1.877 16 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 16 A C 2.206 179.895 177.584 0.176 0.000 1.186 16 A CA 1.161 53.282 52.037 0.140 0.000 0.620 16 A CB -0.566 18.506 19.000 0.120 0.000 0.822 16 A HN 0.343 nan 8.150 nan 0.000 0.443 17 L N -2.223 119.133 121.223 0.223 0.000 2.131 17 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 17 L C 2.534 179.559 176.870 0.259 0.000 1.092 17 L CA 1.326 56.318 54.840 0.252 0.000 0.759 17 L CB -0.555 41.724 42.059 0.367 0.000 0.903 17 L HN 0.466 nan 8.230 nan 0.000 0.435 18 Y N -0.277 120.109 120.300 0.144 0.000 2.200 18 Y HA -0.199 4.350 4.550 -0.001 0.000 0.290 18 Y C 2.897 178.867 175.900 0.116 0.000 1.137 18 Y CA 1.383 59.524 58.100 0.068 0.000 1.163 18 Y CB -0.186 38.211 38.460 -0.104 0.000 0.988 18 Y HN 0.016 nan 8.280 nan 0.000 0.518 19 R N 0.202 120.856 120.500 0.256 0.000 2.081 19 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 19 R C 1.951 178.318 176.300 0.111 0.000 1.131 19 R CA 1.605 57.816 56.100 0.185 0.000 0.960 19 R CB -0.335 30.043 30.300 0.129 0.000 0.856 19 R HN 0.253 nan 8.270 nan 0.000 0.436 20 I N 1.119 121.735 120.570 0.076 0.000 2.118 20 I HA -0.279 3.890 4.170 -0.001 0.000 0.241 20 I C 2.613 178.626 176.117 -0.172 0.000 1.070 20 I CA 1.658 62.932 61.300 -0.044 0.000 1.327 20 I CB -1.661 36.341 38.000 0.003 0.000 1.034 20 I HN 0.269 nan 8.210 nan 0.000 0.405 21 A N 0.537 123.320 122.820 -0.062 0.000 1.869 21 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 21 A C 2.274 179.858 177.584 -0.001 0.000 1.203 21 A CA 2.039 54.039 52.037 -0.061 0.000 0.638 21 A CB -1.177 17.839 19.000 0.028 0.000 0.831 21 A HN 0.474 nan 8.150 nan 0.000 0.450 22 H N -0.423 118.707 119.070 0.100 0.000 2.267 22 H HA -0.124 4.432 4.556 -0.001 0.000 0.297 22 H C 2.155 177.432 175.328 -0.085 0.000 1.080 22 H CA 1.874 57.915 56.048 -0.013 0.000 1.278 22 H CB -0.540 29.117 29.762 -0.175 0.000 1.365 22 H HN 0.691 nan 8.280 nan 0.000 0.489 23 E N 0.260 120.453 120.200 -0.012 0.000 2.130 23 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 23 E C 2.410 178.790 176.600 -0.367 0.000 0.998 23 E CA 1.007 57.345 56.400 -0.104 0.000 0.806 23 E CB -0.113 29.569 29.700 -0.030 0.000 0.738 23 E HN 0.434 nan 8.360 nan 0.000 0.459 24 I N 0.507 120.650 120.570 -0.713 0.000 2.142 24 I HA -0.260 3.910 4.170 -0.001 0.000 0.240 24 I C 2.404 178.328 176.117 -0.322 0.000 1.078 24 I CA 0.892 61.715 61.300 -0.795 0.000 1.343 24 I CB -0.301 37.288 38.000 -0.685 0.000 1.046 24 I HN 0.002 nan 8.210 nan 0.000 0.405 25 V N 0.869 120.697 119.914 -0.144 0.000 2.295 25 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 25 V C 2.340 178.443 176.094 0.015 0.000 1.049 25 V CA 1.950 64.238 62.300 -0.020 0.000 1.024 25 V CB -0.759 31.140 31.823 0.127 0.000 0.648 25 V HN 0.438 nan 8.190 nan 0.000 0.447 26 E N 0.406 120.628 120.200 0.035 0.000 2.097 26 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 26 E C 2.304 178.942 176.600 0.064 0.000 1.000 26 E CA 1.435 57.868 56.400 0.055 0.000 0.804 26 E CB -0.376 29.359 29.700 0.057 0.000 0.740 26 E HN 0.624 nan 8.360 nan 0.000 0.454 27 A N 1.516 124.371 122.820 0.059 0.000 1.898 27 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 27 A C 1.933 179.594 177.584 0.129 0.000 1.181 27 A CA 1.337 53.452 52.037 0.130 0.000 0.620 27 A CB -0.495 18.611 19.000 0.176 0.000 0.819 27 A HN 0.215 nan 8.150 nan 0.000 0.442 28 N N -0.522 118.203 118.700 0.042 0.000 2.449 28 N HA -0.065 4.674 4.740 -0.001 0.000 0.191 28 N C -0.477 175.073 175.510 0.066 0.000 1.161 28 N CA 0.189 53.288 53.050 0.082 0.000 0.863 28 N CB -0.097 38.406 38.487 0.026 0.000 0.980 28 N HN 0.124 nan 8.380 nan 0.000 0.458 29 K N -0.279 120.159 120.400 0.062 0.000 3.016 29 K HA -0.199 4.121 4.320 -0.001 0.000 0.262 29 K C 0.361 176.987 176.600 0.043 0.000 1.043 29 K CA 0.922 57.242 56.287 0.055 0.000 0.761 29 K CB -1.734 30.800 32.500 0.056 0.000 1.230 29 K HN 0.659 nan 8.250 nan 0.000 0.485 30 G N -1.890 106.932 108.800 0.036 0.000 2.320 30 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.274 30 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.274 30 G C 0.159 175.058 174.900 -0.002 0.000 1.324 30 G CA -0.094 45.020 45.100 0.025 0.000 0.957 30 G HN -0.120 nan 8.290 nan 0.000 0.481 31 T N 0.668 115.212 114.554 -0.018 0.000 3.040 31 T HA 0.245 4.594 4.350 -0.001 0.000 0.250 31 T C 0.617 175.291 174.700 -0.044 0.000 1.058 31 T CA 0.214 62.285 62.100 -0.049 0.000 0.988 31 T CB 0.094 68.921 68.868 -0.068 0.000 0.993 31 T HN 0.413 nan 8.240 nan 0.000 0.519 32 E N 1.652 121.839 120.200 -0.021 0.000 2.585 32 E HA 0.110 4.460 4.350 -0.001 0.000 0.252 32 E C 1.297 177.887 176.600 -0.017 0.000 0.981 32 E CA 0.418 56.809 56.400 -0.015 0.000 0.943 32 E CB 0.149 29.851 29.700 0.002 0.000 0.923 32 E HN 0.532 nan 8.360 nan 0.000 0.486 33 G N 3.627 112.406 108.800 -0.034 0.000 2.212 33 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.267 33 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.267 33 G C 0.214 175.082 174.900 -0.053 0.000 1.002 33 G CA 0.711 45.788 45.100 -0.039 0.000 0.729 33 G HN 0.435 nan 8.290 nan 0.000 0.517 34 L N 0.494 121.672 121.223 -0.074 0.000 2.350 34 L HA 0.792 5.131 4.340 -0.001 0.000 0.275 34 L C 0.266 177.032 176.870 -0.174 0.000 1.099 34 L CA 0.341 55.131 54.840 -0.082 0.000 0.808 34 L CB 1.344 43.355 42.059 -0.081 0.000 1.149 34 L HN 1.010 nan 8.230 nan 0.000 0.442 35 A N 5.361 128.085 122.820 -0.160 0.000 2.589 35 A HA 0.717 5.036 4.320 -0.001 0.000 0.296 35 A C -1.725 175.812 177.584 -0.078 0.000 1.062 35 A CA -0.662 51.216 52.037 -0.266 0.000 0.686 35 A CB 1.019 19.625 19.000 -0.656 0.000 1.282 35 A HN 0.640 nan 8.150 nan 0.000 0.404 36 L N 0.961 122.153 121.223 -0.051 0.000 2.334 36 L HA 0.815 5.154 4.340 -0.001 0.000 0.273 36 L C -0.871 176.050 176.870 0.086 0.000 1.013 36 L CA -1.198 53.647 54.840 0.009 0.000 0.816 36 L CB 1.958 43.980 42.059 -0.062 0.000 1.278 36 L HN 0.412 nan 8.230 nan 0.000 0.431 37 V N 0.903 120.864 119.914 0.078 0.000 2.482 37 V HA 0.520 4.640 4.120 -0.001 0.000 0.295 37 V C 0.312 176.418 176.094 0.020 0.000 1.026 37 V CA -0.532 61.811 62.300 0.072 0.000 0.856 37 V CB 1.750 33.632 31.823 0.097 0.000 1.001 37 V HN 0.891 nan 8.190 nan 0.000 0.424 38 G N 4.903 113.688 108.800 -0.025 0.000 2.356 38 G HA2 0.746 4.705 3.960 -0.001 0.000 0.298 38 G HA3 0.746 4.705 3.960 -0.001 0.000 0.298 38 G C -0.515 174.390 174.900 0.009 0.000 1.145 38 G CA -0.349 44.734 45.100 -0.028 0.000 0.850 38 G HN 0.880 nan 8.290 nan 0.000 0.487 39 I N -1.652 118.944 120.570 0.042 0.000 3.457 39 I HA 0.583 4.753 4.170 -0.001 0.000 0.307 39 I C 0.672 176.871 176.117 0.138 0.000 1.138 39 I CA -1.200 60.145 61.300 0.073 0.000 0.974 39 I CB 1.698 39.742 38.000 0.073 0.000 1.324 39 I HN 0.748 nan 8.210 nan 0.000 0.485 40 H N 1.180 120.258 119.070 0.013 0.000 2.655 40 H HA -0.255 4.300 4.556 -0.001 0.000 0.313 40 H C 0.449 175.785 175.328 0.014 0.000 1.141 40 H CA 0.773 56.831 56.048 0.017 0.000 1.138 40 H CB -0.549 29.229 29.762 0.028 0.000 1.446 40 H HN 1.074 nan 8.280 nan 0.000 0.415 41 T N -1.372 113.174 114.554 -0.014 0.000 13.579 41 T HA -0.388 3.962 4.350 -0.001 0.000 0.419 41 T C 1.469 176.147 174.700 -0.037 0.000 1.441 41 T CA 2.067 64.132 62.100 -0.058 0.000 2.351 41 T CB -0.898 67.889 68.868 -0.135 0.000 2.790 41 T HN 0.639 nan 8.240 nan 0.000 0.520 42 R N 1.970 122.432 120.500 -0.063 0.000 2.357 42 R HA 0.185 4.524 4.340 -0.001 0.000 0.202 42 R C 2.570 178.877 176.300 0.011 0.000 1.047 42 R CA 0.862 56.950 56.100 -0.020 0.000 1.034 42 R CB -0.427 29.858 30.300 -0.025 0.000 0.875 42 R HN 0.646 nan 8.270 nan 0.000 0.473 43 G N 1.065 109.881 108.800 0.026 0.000 2.421 43 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 43 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 43 G C 1.221 176.113 174.900 -0.014 0.000 1.143 43 G CA 0.255 45.374 45.100 0.032 0.000 0.784 43 G HN 0.068 nan 8.290 nan 0.000 0.541 44 I N 1.910 122.468 120.570 -0.020 0.000 2.099 44 I HA -0.080 4.090 4.170 -0.001 0.000 0.239 44 I C -0.036 176.046 176.117 -0.059 0.000 1.066 44 I CA 1.372 62.631 61.300 -0.068 0.000 1.324 44 I CB -1.052 36.947 38.000 -0.001 0.000 1.037 44 I HN 0.097 nan 8.210 nan 0.000 0.401 45 P HA -0.149 nan 4.420 nan 0.000 0.215 45 P C 2.062 179.373 177.300 0.018 0.000 1.153 45 P CA 1.455 64.608 63.100 0.088 0.000 0.853 45 P CB -0.046 31.686 31.700 0.053 0.000 0.788 46 L N -1.379 119.835 121.223 -0.014 0.000 2.141 46 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 46 L C 2.478 179.291 176.870 -0.096 0.000 1.094 46 L CA 1.428 56.246 54.840 -0.037 0.000 0.763 46 L CB -1.167 40.893 42.059 0.002 0.000 0.908 46 L HN -0.043 nan 8.230 nan 0.000 0.437 47 A N -0.667 122.077 122.820 -0.127 0.000 1.858 47 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 47 A C 2.161 179.614 177.584 -0.219 0.000 1.190 47 A CA 1.406 53.332 52.037 -0.185 0.000 0.617 47 A CB -0.783 18.075 19.000 -0.237 0.000 0.827 47 A HN 0.382 nan 8.150 nan 0.000 0.443 48 H N -0.040 118.955 119.070 -0.125 0.000 2.319 48 H HA -0.120 4.436 4.556 -0.001 0.000 0.297 48 H C 2.325 177.484 175.328 -0.282 0.000 1.097 48 H CA 1.919 57.871 56.048 -0.160 0.000 1.285 48 H CB -0.262 29.430 29.762 -0.117 0.000 1.368 48 H HN 0.502 nan 8.280 nan 0.000 0.495 49 R N 0.068 120.433 120.500 -0.225 0.000 2.081 49 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 49 R C 2.635 178.381 176.300 -0.923 0.000 1.131 49 R CA 1.139 56.871 56.100 -0.614 0.000 0.960 49 R CB -0.240 29.750 30.300 -0.516 0.000 0.856 49 R HN 0.276 nan 8.270 nan 0.000 0.436 50 I N 0.742 121.008 120.570 -0.507 0.000 2.286 50 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 50 I C 2.588 178.489 176.117 -0.360 0.000 1.115 50 I CA 1.180 62.252 61.300 -0.379 0.000 1.392 50 I CB -0.384 37.496 38.000 -0.201 0.000 1.065 50 I HN 0.205 nan 8.210 nan 0.000 0.418 51 A N 0.632 123.269 122.820 -0.306 0.000 1.898 51 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 51 A C 2.468 179.888 177.584 -0.273 0.000 1.181 51 A CA 1.332 53.223 52.037 -0.244 0.000 0.620 51 A CB -0.584 18.326 19.000 -0.149 0.000 0.819 51 A HN 0.298 nan 8.150 nan 0.000 0.442 52 R N -1.203 119.101 120.500 -0.326 0.000 2.083 52 R HA -0.172 4.168 4.340 -0.001 0.000 0.237 52 R C 1.764 177.960 176.300 -0.174 0.000 1.137 52 R CA 2.053 57.995 56.100 -0.263 0.000 0.951 52 R CB -0.434 29.669 30.300 -0.327 0.000 0.851 52 R HN 0.470 nan 8.270 nan 0.000 0.434 53 F N 0.806 120.569 119.950 -0.312 0.000 2.186 53 F HA -0.080 4.446 4.527 -0.001 0.000 0.299 53 F C 2.267 177.689 175.800 -0.630 0.000 1.090 53 F CA 0.420 58.150 58.000 -0.451 0.000 1.307 53 F CB -0.755 37.743 39.000 -0.837 0.000 1.019 53 F HN 0.010 nan 8.300 nan 0.000 0.489 54 I N 0.073 120.324 120.570 -0.531 0.000 2.179 54 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 54 I C 2.631 178.240 176.117 -0.848 0.000 1.088 54 I CA 1.348 62.053 61.300 -0.991 0.000 1.357 54 I CB -0.823 36.858 38.000 -0.532 0.000 1.051 54 I HN 0.076 nan 8.210 nan 0.000 0.409 55 A N 0.095 122.656 122.820 -0.432 0.000 1.972 55 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 55 A C 2.284 179.741 177.584 -0.212 0.000 1.169 55 A CA 1.839 53.715 52.037 -0.269 0.000 0.635 55 A CB -0.650 18.251 19.000 -0.165 0.000 0.810 55 A HN 0.514 nan 8.150 nan 0.000 0.446 56 E N -1.001 119.088 120.200 -0.186 0.000 2.204 56 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 56 E C 1.040 177.682 176.600 0.071 0.000 0.990 56 E CA 1.502 57.899 56.400 -0.005 0.000 0.821 56 E CB -0.087 29.700 29.700 0.145 0.000 0.750 56 E HN 0.825 nan 8.360 nan 0.000 0.477 57 F N -1.914 118.062 119.950 0.044 0.000 2.729 57 F HA 0.493 5.019 4.527 -0.001 0.000 0.315 57 F C 1.166 176.989 175.800 0.037 0.000 1.102 57 F CA -0.539 57.497 58.000 0.060 0.000 1.204 57 F CB 0.363 39.428 39.000 0.108 0.000 1.052 57 F HN -0.157 nan 8.300 nan 0.000 0.551 58 E N 0.256 120.360 120.200 -0.160 0.000 2.441 58 E HA 0.413 4.762 4.350 -0.001 0.000 0.212 58 E C 1.778 178.345 176.600 -0.056 0.000 0.840 58 E CA 0.972 57.327 56.400 -0.074 0.000 1.143 58 E CB 0.681 30.231 29.700 -0.251 0.000 1.153 58 E HN 0.389 nan 8.360 nan 0.000 0.539 59 G N 0.985 109.732 108.800 -0.088 0.000 4.391 59 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.210 59 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.210 59 G C -0.253 174.603 174.900 -0.073 0.000 1.547 59 G CA 0.066 45.135 45.100 -0.053 0.000 1.103 59 G HN 0.241 nan 8.290 nan 0.000 0.637 60 K N 2.612 122.967 120.400 -0.075 0.000 2.336 60 K HA 0.388 4.707 4.320 -0.001 0.000 0.262 60 K C 0.008 176.543 176.600 -0.108 0.000 0.992 60 K CA 0.081 56.321 56.287 -0.078 0.000 0.927 60 K CB 1.208 33.668 32.500 -0.067 0.000 0.956 60 K HN 0.692 nan 8.250 nan 0.000 0.495 61 E N 1.154 121.298 120.200 -0.094 0.000 2.231 61 E HA 0.230 4.580 4.350 -0.001 0.000 0.277 61 E C -1.102 175.428 176.600 -0.118 0.000 0.999 61 E CA -0.851 55.486 56.400 -0.106 0.000 0.827 61 E CB 1.513 31.166 29.700 -0.078 0.000 1.101 61 E HN 0.326 nan 8.360 nan 0.000 0.393 62 V N 5.694 125.525 119.914 -0.138 0.000 2.427 62 V HA 0.301 4.420 4.120 -0.001 0.000 0.286 62 V C -2.170 173.838 176.094 -0.143 0.000 1.034 62 V CA -1.818 60.388 62.300 -0.156 0.000 0.893 62 V CB 1.245 32.965 31.823 -0.171 0.000 0.982 62 V HN 0.726 nan 8.190 nan 0.000 0.452 63 P HA 0.234 nan 4.420 nan 0.000 0.271 63 P C -0.935 176.311 177.300 -0.089 0.000 1.216 63 P CA -0.099 62.906 63.100 -0.159 0.000 0.776 63 P CB 0.673 32.144 31.700 -0.382 0.000 0.881 64 V N 3.121 123.077 119.914 0.070 0.000 2.376 64 V HA 0.563 4.682 4.120 -0.001 0.000 0.287 64 V C 0.735 176.933 176.094 0.175 0.000 1.015 64 V CA -0.353 61.980 62.300 0.056 0.000 0.834 64 V CB 1.376 33.133 31.823 -0.110 0.000 1.001 64 V HN 0.750 nan 8.190 nan 0.000 0.428 65 G N 3.350 112.300 108.800 0.251 0.000 2.502 65 G HA2 0.635 4.594 3.960 -0.001 0.000 0.305 65 G HA3 0.635 4.594 3.960 -0.001 0.000 0.305 65 G C -1.066 173.842 174.900 0.014 0.000 1.190 65 G CA -0.507 44.671 45.100 0.130 0.000 0.933 65 G HN 0.525 nan 8.290 nan 0.000 0.503 66 V N 0.535 120.436 119.914 -0.020 0.000 2.588 66 V HA 0.508 4.627 4.120 -0.001 0.000 0.304 66 V C -0.875 175.204 176.094 -0.024 0.000 1.042 66 V CA -0.564 61.725 62.300 -0.019 0.000 0.877 66 V CB 1.784 33.607 31.823 0.000 0.000 0.996 66 V HN 0.596 nan 8.190 nan 0.000 0.425 67 L N 4.012 125.230 121.223 -0.009 0.000 2.475 67 L HA 0.485 4.825 4.340 -0.001 0.000 0.253 67 L C -0.171 176.707 176.870 0.014 0.000 1.483 67 L CA 0.047 54.884 54.840 -0.005 0.000 0.869 67 L CB 1.037 43.093 42.059 -0.004 0.000 1.086 67 L HN 0.639 nan 8.230 nan 0.000 0.514 68 D N 3.428 123.836 120.400 0.013 0.000 2.489 68 D HA 0.070 4.710 4.640 -0.001 0.000 0.237 68 D C -0.241 176.080 176.300 0.035 0.000 1.212 68 D CA 0.359 54.374 54.000 0.026 0.000 1.058 68 D CB 0.162 40.971 40.800 0.015 0.000 1.098 68 D HN 0.519 nan 8.370 nan 0.000 0.509 69 I N 1.623 122.225 120.570 0.052 0.000 2.460 69 I HA 0.313 4.482 4.170 -0.001 0.000 0.298 69 I C -0.676 175.502 176.117 0.102 0.000 0.989 69 I CA -0.191 61.141 61.300 0.054 0.000 1.173 69 I CB 1.677 39.697 38.000 0.033 0.000 1.338 69 I HN 0.011 nan 8.210 nan 0.000 0.456 70 T N 6.817 121.425 114.554 0.091 0.000 2.923 70 T HA 0.486 4.835 4.350 -0.001 0.000 0.311 70 T C -0.525 174.217 174.700 0.070 0.000 1.183 70 T CA -0.506 61.677 62.100 0.138 0.000 1.020 70 T CB 1.791 70.748 68.868 0.149 0.000 1.165 70 T HN 0.372 nan 8.240 nan 0.000 0.482 84 Q N 0.670 120.479 119.800 0.015 0.000 2.413 84 Q HA 0.795 5.134 4.340 -0.001 0.000 0.276 84 Q C -1.582 174.429 176.000 0.019 0.000 1.099 84 Q CA -0.992 54.819 55.803 0.014 0.000 0.814 84 Q CB 2.661 31.407 28.738 0.014 0.000 1.379 84 Q HN 0.073 nan 8.270 nan 0.000 0.436 85 V N 3.695 123.616 119.914 0.012 0.000 2.623 85 V HA 0.343 4.463 4.120 -0.001 0.000 0.304 85 V C 0.297 176.394 176.094 0.006 0.000 1.054 85 V CA -0.601 61.705 62.300 0.011 0.000 0.882 85 V CB 1.721 33.547 31.823 0.006 0.000 1.002 85 V HN 0.872 nan 8.190 nan 0.000 0.424 86 R N 1.914 122.418 120.500 0.006 0.000 2.119 86 R HA 0.177 4.517 4.340 -0.001 0.000 0.222 86 R C 0.509 176.808 176.300 -0.001 0.000 1.088 86 R CA 0.726 56.827 56.100 0.002 0.000 0.984 86 R CB 0.587 30.887 30.300 0.001 0.000 0.884 86 R HN 0.791 nan 8.270 nan 0.000 0.447 87 E N -0.057 120.143 120.200 -0.001 0.000 2.451 87 E HA 0.130 4.480 4.350 -0.001 0.000 0.295 87 E C -1.723 174.872 176.600 -0.008 0.000 0.966 87 E CA -0.298 56.100 56.400 -0.004 0.000 0.808 87 E CB 1.918 31.617 29.700 -0.001 0.000 1.242 87 E HN -0.152 nan 8.360 nan 0.000 0.412 88 T N 4.428 118.971 114.554 -0.017 0.000 2.809 88 T HA 0.520 4.869 4.350 -0.001 0.000 0.284 88 T C -0.610 174.063 174.700 -0.044 0.000 0.992 88 T CA -0.647 61.435 62.100 -0.030 0.000 0.957 88 T CB 0.787 69.634 68.868 -0.035 0.000 0.942 88 T HN 0.301 nan 8.240 nan 0.000 0.439 89 R N 3.297 123.764 120.500 -0.054 0.000 2.521 89 R HA 0.465 4.805 4.340 -0.001 0.000 0.295 89 R C -0.978 175.242 176.300 -0.134 0.000 1.183 89 R CA -0.478 55.580 56.100 -0.069 0.000 0.957 89 R CB 1.366 31.650 30.300 -0.027 0.000 1.171 89 R HN 0.571 nan 8.270 nan 0.000 0.494 90 I N 3.970 124.404 120.570 -0.227 0.000 2.555 90 I HA 0.255 4.425 4.170 -0.001 0.000 0.275 90 I C -1.816 173.995 176.117 -0.511 0.000 1.082 90 I CA -1.958 59.040 61.300 -0.503 0.000 1.167 90 I CB 1.847 39.516 38.000 -0.551 0.000 1.312 90 I HN 0.237 nan 8.210 nan 0.000 0.493 91 P HA 0.028 nan 4.420 nan 0.000 0.279 91 P C -0.752 176.595 177.300 0.079 0.000 1.451 91 P CA 0.664 63.732 63.100 -0.054 0.000 0.783 91 P CB -0.485 31.272 31.700 0.095 0.000 1.490 92 F N -4.357 115.594 119.950 0.001 0.000 2.779 92 F HA 0.495 5.022 4.527 -0.000 0.000 0.316 92 F C -1.117 174.685 175.800 0.003 0.000 1.164 92 F CA -1.766 56.235 58.000 0.002 0.000 0.924 92 F CB 0.677 39.678 39.000 0.001 0.000 1.348 92 F HN -0.428 nan 8.300 nan 0.000 0.467 93 D N 1.667 122.234 120.400 0.278 0.000 2.316 93 D HA 0.293 4.933 4.640 -0.001 0.000 0.245 93 D C 0.843 177.291 176.300 0.248 0.000 1.171 93 D CA 0.012 54.111 54.000 0.163 0.000 0.856 93 D CB 1.433 42.298 40.800 0.109 0.000 1.090 93 D HN 0.721 nan 8.370 nan 0.000 0.476 94 L N 2.311 123.637 121.223 0.173 0.000 2.201 94 L HA -0.063 4.276 4.340 -0.001 0.000 0.212 94 L C 1.261 178.204 176.870 0.122 0.000 1.105 94 L CA 0.693 55.647 54.840 0.189 0.000 0.775 94 L CB -0.339 41.782 42.059 0.103 0.000 0.913 94 L HN 0.321 nan 8.230 nan 0.000 0.440 95 T N 0.423 115.027 114.554 0.084 0.000 2.908 95 T HA 0.186 4.536 4.350 -0.001 0.000 0.301 95 T C 1.259 175.992 174.700 0.054 0.000 1.019 95 T CA 0.873 63.007 62.100 0.056 0.000 1.152 95 T CB 0.801 69.694 68.868 0.041 0.000 0.966 95 T HN 0.595 nan 8.240 nan 0.000 0.540 96 G N 3.062 111.887 108.800 0.041 0.000 2.270 96 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.268 96 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.268 96 G C 0.296 175.220 174.900 0.040 0.000 0.982 96 G CA 0.563 45.684 45.100 0.035 0.000 0.628 96 G HN 0.673 nan 8.290 nan 0.000 0.544 97 K N 0.451 120.883 120.400 0.054 0.000 2.107 97 K HA 0.635 4.955 4.320 -0.001 0.000 0.251 97 K C 0.364 177.006 176.600 0.069 0.000 1.012 97 K CA 0.055 56.372 56.287 0.050 0.000 0.920 97 K CB 1.108 33.637 32.500 0.049 0.000 1.033 97 K HN 0.452 nan 8.250 nan 0.000 0.478 98 A N 3.007 125.875 122.820 0.080 0.000 2.366 98 A HA 0.318 4.637 4.320 -0.001 0.000 0.322 98 A C -0.375 177.308 177.584 0.165 0.000 1.397 98 A CA -0.619 51.514 52.037 0.160 0.000 0.984 98 A CB -0.138 18.991 19.000 0.214 0.000 1.149 98 A HN 0.427 nan 8.150 nan 0.000 0.540 99 I N 3.365 124.045 120.570 0.183 0.000 2.359 99 I HA 0.290 4.460 4.170 -0.001 0.000 0.294 99 I C -0.264 176.003 176.117 0.250 0.000 0.987 99 I CA -0.557 60.850 61.300 0.180 0.000 1.225 99 I CB 1.414 39.511 38.000 0.162 0.000 1.366 99 I HN 0.251 nan 8.210 nan 0.000 0.466 100 V N 7.330 127.365 119.914 0.202 0.000 2.334 100 V HA 0.350 4.470 4.120 -0.001 0.000 0.281 100 V C 0.298 176.484 176.094 0.153 0.000 1.016 100 V CA -0.663 61.772 62.300 0.226 0.000 0.832 100 V CB 1.636 33.545 31.823 0.144 0.000 0.999 100 V HN 0.454 nan 8.190 nan 0.000 0.439 101 L N 5.395 126.712 121.223 0.158 0.000 2.360 101 L HA 0.407 4.747 4.340 -0.001 0.000 0.276 101 L C -0.338 176.596 176.870 0.107 0.000 1.121 101 L CA -0.158 54.747 54.840 0.109 0.000 0.845 101 L CB 1.339 43.453 42.059 0.092 0.000 1.143 101 L HN 0.378 nan 8.230 nan 0.000 0.452 102 V N 2.647 122.604 119.914 0.072 0.000 2.409 102 V HA 0.386 4.506 4.120 -0.001 0.000 0.291 102 V C -0.542 175.592 176.094 0.068 0.000 1.020 102 V CA -0.532 61.807 62.300 0.064 0.000 0.848 102 V CB 1.780 33.613 31.823 0.017 0.000 0.990 102 V HN 0.632 nan 8.190 nan 0.000 0.430 103 D N 2.200 122.652 120.400 0.087 0.000 2.575 103 D HA 0.330 4.969 4.640 -0.001 0.000 0.236 103 D C 0.537 176.906 176.300 0.115 0.000 1.075 103 D CA -0.483 53.581 54.000 0.107 0.000 0.860 103 D CB 2.386 43.241 40.800 0.092 0.000 1.475 103 D HN 0.585 nan 8.370 nan 0.000 0.474 104 D N 1.250 121.736 120.400 0.144 0.000 2.123 104 D HA -0.058 4.582 4.640 -0.001 0.000 0.200 104 D C 0.247 176.623 176.300 0.127 0.000 0.976 104 D CA 0.750 54.824 54.000 0.122 0.000 0.831 104 D CB 0.137 41.000 40.800 0.105 0.000 0.974 104 D HN 0.113 nan 8.370 nan 0.000 0.469 105 V N 1.009 121.020 119.914 0.162 0.000 2.623 105 V HA 0.265 4.385 4.120 -0.001 0.000 0.304 105 V C -0.996 175.162 176.094 0.106 0.000 1.054 105 V CA -1.078 61.298 62.300 0.126 0.000 0.882 105 V CB 2.218 34.114 31.823 0.122 0.000 1.002 105 V HN 0.114 nan 8.190 nan 0.000 0.424 106 L N 5.504 126.786 121.223 0.098 0.000 2.257 106 L HA 0.509 4.848 4.340 -0.001 0.000 0.290 106 L C -0.481 176.495 176.870 0.176 0.000 1.044 106 L CA 0.470 55.369 54.840 0.099 0.000 0.810 106 L CB 0.625 42.731 42.059 0.079 0.000 1.193 106 L HN 0.689 nan 8.230 nan 0.000 0.425 107 Y N 2.456 122.760 120.300 0.008 0.000 2.845 107 Y HA 0.159 4.709 4.550 -0.001 0.000 0.144 107 Y C 1.886 177.809 175.900 0.038 0.000 0.890 107 Y CA 0.871 58.992 58.100 0.036 0.000 1.725 107 Y CB -0.206 38.266 38.460 0.020 0.000 1.172 107 Y HN 0.648 nan 8.280 nan 0.000 0.385 108 T N -1.298 113.153 114.554 -0.172 0.000 3.035 108 T HA 0.200 4.549 4.350 -0.001 0.000 0.268 108 T C 1.528 176.175 174.700 -0.088 0.000 1.109 108 T CA 1.277 63.239 62.100 -0.231 0.000 1.119 108 T CB -0.582 68.058 68.868 -0.380 0.000 0.900 108 T HN 1.086 nan 8.240 nan 0.000 0.503 109 G N 1.503 110.276 108.800 -0.046 0.000 2.176 109 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.253 109 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.253 109 G C 1.064 175.934 174.900 -0.050 0.000 0.979 109 G CA 0.328 45.409 45.100 -0.031 0.000 0.641 109 G HN 0.545 nan 8.290 nan 0.000 0.530 110 R N -0.112 120.344 120.500 -0.074 0.000 2.115 110 R HA 0.031 4.371 4.340 -0.001 0.000 0.230 110 R C 2.674 178.936 176.300 -0.063 0.000 1.111 110 R CA 1.790 57.850 56.100 -0.068 0.000 0.976 110 R CB -0.435 29.816 30.300 -0.081 0.000 0.870 110 R HN 0.421 nan 8.270 nan 0.000 0.445 111 T N 0.823 115.326 114.554 -0.085 0.000 2.737 111 T HA -0.084 4.266 4.350 -0.001 0.000 0.265 111 T C 1.973 176.635 174.700 -0.063 0.000 1.038 111 T CA 1.315 63.356 62.100 -0.097 0.000 1.144 111 T CB -0.214 68.522 68.868 -0.219 0.000 0.866 111 T HN 0.350 nan 8.240 nan 0.000 0.434 112 A N 2.249 125.036 122.820 -0.055 0.000 1.883 112 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 112 A C 2.340 179.913 177.584 -0.017 0.000 1.186 112 A CA 1.555 53.578 52.037 -0.023 0.000 0.624 112 A CB -0.590 18.404 19.000 -0.011 0.000 0.822 112 A HN 0.261 nan 8.150 nan 0.000 0.444 113 R N 0.104 120.589 120.500 -0.024 0.000 2.091 113 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 113 R C 2.250 178.540 176.300 -0.018 0.000 1.136 113 R CA 1.832 57.919 56.100 -0.021 0.000 0.959 113 R CB -0.819 29.465 30.300 -0.027 0.000 0.856 113 R HN 0.436 nan 8.270 nan 0.000 0.437 114 A N 0.650 123.457 122.820 -0.021 0.000 1.933 114 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 114 A C 2.402 179.981 177.584 -0.009 0.000 1.175 114 A CA 1.892 53.920 52.037 -0.016 0.000 0.628 114 A CB -0.662 18.328 19.000 -0.017 0.000 0.814 114 A HN 0.516 nan 8.150 nan 0.000 0.444 115 A N -0.715 122.102 122.820 -0.006 0.000 1.898 115 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 115 A C 2.100 179.687 177.584 0.005 0.000 1.181 115 A CA 1.607 53.646 52.037 0.004 0.000 0.620 115 A CB -0.586 18.421 19.000 0.012 0.000 0.819 115 A HN 0.578 nan 8.150 nan 0.000 0.442 116 L N 0.196 121.420 121.223 0.002 0.000 2.042 116 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 116 L C 1.819 178.687 176.870 -0.003 0.000 1.076 116 L CA 2.548 57.389 54.840 0.002 0.000 0.749 116 L CB -0.684 41.372 42.059 -0.005 0.000 0.893 116 L HN 0.431 nan 8.230 nan 0.000 0.432 117 D N -0.870 119.526 120.400 -0.007 0.000 2.092 117 D HA -0.179 4.461 4.640 -0.001 0.000 0.193 117 D C 2.210 178.506 176.300 -0.007 0.000 0.994 117 D CA 1.551 55.546 54.000 -0.008 0.000 0.828 117 D CB -0.113 40.680 40.800 -0.010 0.000 0.963 117 D HN 0.450 nan 8.370 nan 0.000 0.450 118 A N 0.193 123.009 122.820 -0.007 0.000 1.883 118 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 118 A C 2.319 179.898 177.584 -0.009 0.000 1.186 118 A CA 1.115 53.147 52.037 -0.009 0.000 0.624 118 A CB -0.924 18.071 19.000 -0.008 0.000 0.822 118 A HN 0.278 nan 8.150 nan 0.000 0.444 119 L N -0.603 120.619 121.223 -0.002 0.000 1.971 119 L HA -0.236 4.104 4.340 -0.001 0.000 0.215 119 L C 2.533 179.404 176.870 0.002 0.000 1.072 119 L CA 1.815 56.656 54.840 0.002 0.000 0.758 119 L CB -0.620 41.451 42.059 0.019 0.000 0.889 119 L HN 0.397 nan 8.230 nan 0.000 0.433 120 I N -0.203 120.368 120.570 0.001 0.000 2.423 120 I HA -0.309 3.860 4.170 -0.001 0.000 0.254 120 I C 1.660 177.775 176.117 -0.004 0.000 1.151 120 I CA 1.093 62.393 61.300 -0.000 0.000 1.421 120 I CB -0.406 37.591 38.000 -0.004 0.000 1.079 120 I HN 0.330 nan 8.210 nan 0.000 0.431 121 D N 0.426 120.822 120.400 -0.007 0.000 2.363 121 D HA 0.015 4.655 4.640 -0.001 0.000 0.220 121 D C 1.973 178.266 176.300 -0.011 0.000 0.994 121 D CA 0.887 54.882 54.000 -0.009 0.000 0.890 121 D CB 0.369 41.163 40.800 -0.011 0.000 0.906 121 D HN 0.399 nan 8.370 nan 0.000 0.530 122 L N -0.828 120.388 121.223 -0.012 0.000 2.638 122 L HA 0.338 4.677 4.340 -0.001 0.000 0.232 122 L C 1.128 177.993 176.870 -0.009 0.000 1.099 122 L CA -0.135 54.693 54.840 -0.019 0.000 0.883 122 L CB 0.821 42.859 42.059 -0.035 0.000 1.136 122 L HN -0.066 nan 8.230 nan 0.000 0.492 123 G N -0.134 108.667 108.800 0.002 0.000 2.322 123 G HA2 0.293 4.253 3.960 -0.001 0.000 0.295 123 G HA3 0.293 4.253 3.960 -0.001 0.000 0.295 123 G C -1.588 173.322 174.900 0.017 0.000 1.369 123 G CA -0.833 44.274 45.100 0.013 0.000 0.821 123 G HN -0.151 nan 8.290 nan 0.000 0.536 124 R N 0.951 121.464 120.500 0.022 0.000 2.396 124 R HA 0.388 4.727 4.340 -0.001 0.000 0.292 124 R C -2.768 173.548 176.300 0.026 0.000 1.240 124 R CA -1.693 54.417 56.100 0.018 0.000 1.270 124 R CB 0.896 31.203 30.300 0.011 0.000 1.108 124 R HN 0.257 nan 8.270 nan 0.000 0.573 125 P HA 0.078 nan 4.420 nan 0.000 0.269 125 P C 0.857 178.169 177.300 0.020 0.000 1.215 125 P CA -0.240 62.884 63.100 0.041 0.000 0.780 125 P CB 0.901 32.630 31.700 0.050 0.000 0.898 126 R N 2.704 123.220 120.500 0.026 0.000 2.096 126 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 126 R C 0.539 176.831 176.300 -0.014 0.000 1.127 126 R CA 1.420 57.528 56.100 0.013 0.000 0.968 126 R CB 0.152 30.469 30.300 0.029 0.000 0.861 126 R HN 0.436 nan 8.270 nan 0.000 0.440 127 R N -0.787 119.701 120.500 -0.020 0.000 2.692 127 R HA 0.395 4.734 4.340 -0.001 0.000 0.269 127 R C -1.803 174.443 176.300 -0.090 0.000 1.030 127 R CA -0.627 55.407 56.100 -0.111 0.000 0.882 127 R CB 1.369 31.541 30.300 -0.212 0.000 1.250 127 R HN 0.075 nan 8.270 nan 0.000 0.465 128 I N 3.427 123.888 120.570 -0.181 0.000 2.500 128 I HA 0.342 4.512 4.170 -0.001 0.000 0.286 128 I C -1.224 174.813 176.117 -0.132 0.000 1.063 128 I CA -0.709 60.553 61.300 -0.064 0.000 1.062 128 I CB 1.567 39.556 38.000 -0.020 0.000 1.223 128 I HN 0.545 nan 8.210 nan 0.000 0.435 129 Y N 5.504 125.845 120.300 0.069 0.000 2.488 129 Y HA 0.612 5.162 4.550 -0.001 0.000 0.325 129 Y C -0.262 175.677 175.900 0.066 0.000 1.204 129 Y CA -0.941 57.196 58.100 0.061 0.000 1.229 129 Y CB 1.397 39.990 38.460 0.223 0.000 1.274 129 Y HN 0.358 nan 8.280 nan 0.000 0.493 130 L N 1.971 123.309 121.223 0.191 0.000 2.372 130 L HA 0.828 5.167 4.340 -0.001 0.000 0.274 130 L C -1.006 175.976 176.870 0.186 0.000 0.988 130 L CA -0.861 54.064 54.840 0.142 0.000 0.833 130 L CB 0.758 42.851 42.059 0.058 0.000 1.236 130 L HN 0.639 nan 8.230 nan 0.000 0.410 131 A N 5.224 128.193 122.820 0.249 0.000 2.331 131 A HA 0.825 5.145 4.320 -0.001 0.000 0.320 131 A C -1.021 176.667 177.584 0.173 0.000 1.138 131 A CA -0.199 52.014 52.037 0.294 0.000 0.790 131 A CB 1.403 20.592 19.000 0.315 0.000 1.206 131 A HN 1.265 nan 8.150 nan 0.000 0.470 132 V N 1.711 121.720 119.914 0.158 0.000 2.841 132 V HA 0.571 4.690 4.120 -0.001 0.000 0.310 132 V C 0.570 176.734 176.094 0.117 0.000 1.090 132 V CA -0.618 61.754 62.300 0.120 0.000 0.930 132 V CB 1.366 33.250 31.823 0.101 0.000 1.014 132 V HN 0.927 nan 8.190 nan 0.000 0.425 133 L N 4.549 125.835 121.223 0.104 0.000 1.994 133 L HA 0.212 4.551 4.340 -0.001 0.000 0.208 133 L C 0.854 177.780 176.870 0.093 0.000 1.071 133 L CA 2.874 57.774 54.840 0.099 0.000 0.745 133 L CB 0.198 42.313 42.059 0.092 0.000 0.892 133 L HN 1.012 nan 8.230 nan 0.000 0.431 134 V N -1.213 118.753 119.914 0.087 0.000 2.841 134 V HA 0.551 4.670 4.120 -0.001 0.000 0.310 134 V C -1.651 174.487 176.094 0.073 0.000 1.090 134 V CA -0.795 61.550 62.300 0.075 0.000 0.930 134 V CB 1.810 33.673 31.823 0.065 0.000 1.014 134 V HN 0.293 nan 8.190 nan 0.000 0.425 135 D N 4.172 124.612 120.400 0.066 0.000 2.453 135 D HA 0.405 5.045 4.640 -0.001 0.000 0.238 135 D C 0.777 177.113 176.300 0.060 0.000 1.088 135 D CA -0.489 53.551 54.000 0.067 0.000 0.854 135 D CB 1.652 42.487 40.800 0.058 0.000 1.076 135 D HN 0.790 nan 8.370 nan 0.000 0.533 136 R N 2.978 123.519 120.500 0.069 0.000 2.391 136 R HA 0.459 4.799 4.340 -0.001 0.000 0.249 136 R C 1.097 177.475 176.300 0.130 0.000 0.957 136 R CA -0.068 56.071 56.100 0.064 0.000 1.093 136 R CB -0.215 30.078 30.300 -0.012 0.000 1.156 136 R HN 0.405 nan 8.270 nan 0.000 0.526 137 G N 1.356 110.218 108.800 0.103 0.000 2.692 137 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.248 137 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.248 137 G C -0.262 174.748 174.900 0.183 0.000 1.340 137 G CA -0.090 45.032 45.100 0.037 0.000 0.896 137 G HN 0.643 nan 8.290 nan 0.000 0.570 138 H N -1.234 117.912 119.070 0.128 0.000 2.944 138 H HA -0.121 4.435 4.556 -0.001 0.000 0.313 138 H C 1.138 176.487 175.328 0.034 0.000 1.293 138 H CA 1.185 57.303 56.048 0.118 0.000 1.173 138 H CB -1.139 28.781 29.762 0.263 0.000 1.420 138 H HN 0.695 nan 8.280 nan 0.000 0.432 139 R N 0.884 121.420 120.500 0.061 0.000 2.679 139 R HA 0.095 4.435 4.340 -0.001 0.000 0.268 139 R C 1.228 177.523 176.300 -0.009 0.000 1.044 139 R CA 0.234 56.343 56.100 0.016 0.000 1.105 139 R CB 0.564 30.866 30.300 0.002 0.000 0.989 139 R HN 0.588 nan 8.270 nan 0.000 0.447 140 E N 0.900 121.077 120.200 -0.038 0.000 2.641 140 E HA 0.253 4.602 4.350 -0.001 0.000 0.224 140 E C -0.315 176.262 176.600 -0.037 0.000 0.951 140 E CA 0.037 56.411 56.400 -0.044 0.000 1.102 140 E CB 0.681 30.335 29.700 -0.077 0.000 1.091 140 E HN 0.312 nan 8.360 nan 0.000 0.507 141 L N 0.098 121.302 121.223 -0.032 0.000 2.415 141 L HA 0.386 4.725 4.340 -0.001 0.000 0.256 141 L C -2.369 174.487 176.870 -0.022 0.000 1.010 141 L CA -2.150 52.673 54.840 -0.028 0.000 0.826 141 L CB 2.152 44.192 42.059 -0.032 0.000 1.405 141 L HN -0.233 nan 8.230 nan 0.000 0.410 142 P HA 0.111 nan 4.420 nan 0.000 0.271 142 P C -0.483 176.804 177.300 -0.022 0.000 1.535 142 P CA 0.350 63.438 63.100 -0.020 0.000 0.820 142 P CB -0.360 31.328 31.700 -0.021 0.000 1.606 143 I N 0.643 121.201 120.570 -0.020 0.000 2.499 143 I HA 0.380 4.550 4.170 -0.001 0.000 0.296 143 I C 0.846 176.954 176.117 -0.015 0.000 0.992 143 I CA -0.395 60.893 61.300 -0.019 0.000 1.297 143 I CB 0.859 38.849 38.000 -0.016 0.000 1.410 143 I HN -0.024 nan 8.210 nan 0.000 0.507 144 R N 2.594 123.083 120.500 -0.019 0.000 2.680 144 R HA 0.659 4.998 4.340 -0.001 0.000 0.269 144 R C -1.169 175.117 176.300 -0.024 0.000 1.026 144 R CA -0.928 55.161 56.100 -0.018 0.000 0.889 144 R CB 2.019 32.302 30.300 -0.027 0.000 1.241 144 R HN 0.703 nan 8.270 nan 0.000 0.463 145 A N 0.998 123.807 122.820 -0.017 0.000 2.309 145 A HA 0.321 4.640 4.320 -0.001 0.000 0.298 145 A C 0.392 177.915 177.584 -0.101 0.000 1.165 145 A CA -0.366 51.658 52.037 -0.023 0.000 0.821 145 A CB 0.345 19.360 19.000 0.025 0.000 1.102 145 A HN 0.646 nan 8.150 nan 0.000 0.500 146 D N 0.819 121.084 120.400 -0.224 0.000 2.162 146 D HA 0.036 4.675 4.640 -0.001 0.000 0.203 146 D C -0.558 175.308 176.300 -0.724 0.000 0.967 146 D CA 1.619 55.296 54.000 -0.539 0.000 0.840 146 D CB 0.072 40.400 40.800 -0.787 0.000 0.972 146 D HN 0.501 nan 8.370 nan 0.000 0.482 147 F N 0.360 120.361 119.950 0.084 0.000 2.518 147 F HA 0.403 4.930 4.527 -0.001 0.000 0.323 147 F C -0.156 175.680 175.800 0.060 0.000 1.129 147 F CA -1.091 56.946 58.000 0.062 0.000 0.920 147 F CB 2.007 41.034 39.000 0.044 0.000 1.160 147 F HN -0.429 nan 8.300 nan 0.000 0.440 148 V N 2.073 122.116 119.914 0.216 0.000 2.577 148 V HA 0.492 4.612 4.120 -0.001 0.000 0.303 148 V C 0.661 176.836 176.094 0.133 0.000 1.042 148 V CA -0.614 61.772 62.300 0.144 0.000 0.872 148 V CB 1.465 33.345 31.823 0.094 0.000 0.998 148 V HN 0.961 nan 8.190 nan 0.000 0.423 149 G N 3.117 111.989 108.800 0.120 0.000 2.414 149 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.215 149 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.215 149 G C 0.505 175.458 174.900 0.088 0.000 1.188 149 G CA 0.767 45.932 45.100 0.108 0.000 0.783 149 G HN 0.569 nan 8.290 nan 0.000 0.537 150 K N -0.079 120.367 120.400 0.078 0.000 2.543 150 K HA 0.179 4.498 4.320 -0.001 0.000 0.255 150 K C -1.677 174.956 176.600 0.055 0.000 0.934 150 K CA -0.752 55.572 56.287 0.062 0.000 0.810 150 K CB 1.311 33.846 32.500 0.058 0.000 1.315 150 K HN 0.014 nan 8.250 nan 0.000 0.433 151 N N 2.424 121.151 118.700 0.044 0.000 2.419 151 N HA 0.234 4.973 4.740 -0.001 0.000 0.264 151 N C -1.090 174.437 175.510 0.029 0.000 1.031 151 N CA -0.239 52.833 53.050 0.036 0.000 0.951 151 N CB 1.747 40.251 38.487 0.028 0.000 1.101 151 N HN 0.217 nan 8.380 nan 0.000 0.488 152 V N 4.739 124.670 119.914 0.030 0.000 2.325 152 V HA 0.287 4.407 4.120 -0.001 0.000 0.280 152 V C -2.192 173.916 176.094 0.023 0.000 1.016 152 V CA -1.761 60.554 62.300 0.024 0.000 0.818 152 V CB 1.461 33.299 31.823 0.025 0.000 1.019 152 V HN 0.457 nan 8.190 nan 0.000 0.434 153 P HA 0.257 nan 4.420 nan 0.000 0.267 153 P C 0.076 177.401 177.300 0.042 0.000 1.209 153 P CA 0.428 63.538 63.100 0.016 0.000 0.763 153 P CB 0.549 32.253 31.700 0.006 0.000 0.816 154 T N -0.553 114.058 114.554 0.095 0.000 2.888 154 T HA 0.726 5.076 4.350 -0.001 0.000 0.288 154 T C -0.195 174.659 174.700 0.257 0.000 1.063 154 T CA -0.809 61.371 62.100 0.133 0.000 1.010 154 T CB 1.238 70.168 68.868 0.104 0.000 1.214 154 T HN 0.264 nan 8.240 nan 0.000 0.533 155 S N -0.499 115.289 115.700 0.147 0.000 2.638 155 S HA 0.438 4.907 4.470 -0.001 0.000 0.298 155 S C 1.116 175.699 174.600 -0.029 0.000 1.111 155 S CA -1.134 57.137 58.200 0.119 0.000 1.027 155 S CB 1.623 64.855 63.200 0.053 0.000 1.064 155 S HN 0.814 nan 8.310 nan 0.000 0.525 156 R N 1.121 121.557 120.500 -0.107 0.000 2.133 156 R HA -0.128 4.212 4.340 -0.001 0.000 0.247 156 R C 2.360 178.602 176.300 -0.098 0.000 1.151 156 R CA 1.905 57.873 56.100 -0.221 0.000 0.971 156 R CB -0.813 29.426 30.300 -0.101 0.000 0.866 156 R HN 0.877 nan 8.270 nan 0.000 0.447 157 S N 0.281 115.958 115.700 -0.040 0.000 2.461 157 S HA -0.027 4.443 4.470 -0.001 0.000 0.228 157 S C 0.598 175.193 174.600 -0.007 0.000 1.005 157 S CA 0.038 58.231 58.200 -0.011 0.000 0.942 157 S CB 0.012 63.215 63.200 0.005 0.000 0.776 157 S HN 0.262 nan 8.310 nan 0.000 0.514 158 E N 0.656 120.844 120.200 -0.021 0.000 2.392 158 E HA 0.466 4.815 4.350 -0.001 0.000 0.256 158 E C -1.066 175.508 176.600 -0.043 0.000 1.145 158 E CA -0.311 56.083 56.400 -0.011 0.000 0.929 158 E CB 0.962 30.655 29.700 -0.013 0.000 0.998 158 E HN 0.079 nan 8.360 nan 0.000 0.442 159 V N 1.545 121.459 119.914 0.000 0.000 2.888 159 V HA 0.229 4.349 4.120 -0.001 0.000 0.309 159 V C -0.672 175.428 176.094 0.011 0.000 1.114 159 V CA -0.868 61.407 62.300 -0.041 0.000 0.940 159 V CB 2.183 33.998 31.823 -0.013 0.000 1.021 159 V HN 0.354 nan 8.190 nan 0.000 0.426 160 V N 4.118 124.000 119.914 -0.052 0.000 2.398 160 V HA 0.484 4.603 4.120 -0.001 0.000 0.286 160 V C -0.096 176.007 176.094 0.015 0.000 1.026 160 V CA -0.772 61.537 62.300 0.015 0.000 0.868 160 V CB 1.663 33.478 31.823 -0.014 0.000 0.982 160 V HN 0.790 nan 8.190 nan 0.000 0.443 161 K N 3.713 124.156 120.400 0.072 0.000 2.307 161 K HA 0.651 4.971 4.320 -0.001 0.000 0.263 161 K C -1.206 175.440 176.600 0.078 0.000 0.973 161 K CA -0.573 55.726 56.287 0.019 0.000 0.846 161 K CB 2.238 34.699 32.500 -0.066 0.000 1.100 161 K HN 0.434 nan 8.250 nan 0.000 0.438 162 V N 4.252 124.192 119.914 0.044 0.000 2.398 162 V HA 0.272 4.392 4.120 -0.001 0.000 0.286 162 V C -0.353 175.768 176.094 0.044 0.000 1.026 162 V CA -0.666 61.670 62.300 0.059 0.000 0.868 162 V CB 1.308 33.163 31.823 0.054 0.000 0.982 162 V HN 0.642 nan 8.190 nan 0.000 0.443 163 K N 3.904 124.343 120.400 0.065 0.000 2.221 163 K HA 0.808 5.128 4.320 -0.001 0.000 0.258 163 K C -1.050 175.582 176.600 0.053 0.000 0.944 163 K CA -0.648 55.670 56.287 0.053 0.000 0.823 163 K CB 2.353 34.896 32.500 0.072 0.000 1.113 163 K HN 0.576 nan 8.250 nan 0.000 0.431 164 V N -0.779 119.158 119.914 0.039 0.000 2.841 164 V HA 0.310 4.429 4.120 -0.001 0.000 0.310 164 V C 1.038 177.153 176.094 0.034 0.000 1.090 164 V CA -0.907 61.418 62.300 0.042 0.000 0.930 164 V CB 1.921 33.767 31.823 0.038 0.000 1.014 164 V HN 0.683 nan 8.190 nan 0.000 0.425 165 E N 2.053 122.277 120.200 0.039 0.000 2.082 165 E HA -0.297 4.052 4.350 -0.001 0.000 0.215 165 E C 1.745 178.357 176.600 0.021 0.000 1.048 165 E CA 2.656 59.075 56.400 0.031 0.000 0.869 165 E CB -0.052 29.670 29.700 0.036 0.000 0.773 165 E HN 1.021 nan 8.360 nan 0.000 0.466 166 E N -0.285 119.927 120.200 0.019 0.000 2.233 166 E HA -0.152 4.197 4.350 -0.001 0.000 0.199 166 E C 1.991 178.596 176.600 0.008 0.000 1.004 166 E CA 1.233 57.640 56.400 0.011 0.000 0.819 166 E CB -0.009 29.700 29.700 0.014 0.000 0.738 166 E HN 0.116 nan 8.360 nan 0.000 0.478 167 V N -0.059 119.861 119.914 0.009 0.000 3.219 167 V HA 0.010 4.130 4.120 -0.001 0.000 0.240 167 V C 0.803 176.897 176.094 0.000 0.000 1.222 167 V CA 0.866 63.166 62.300 0.001 0.000 1.181 167 V CB 0.310 32.130 31.823 -0.006 0.000 0.941 167 V HN 0.142 nan 8.190 nan 0.000 0.471 168 D N 0.066 120.471 120.400 0.008 0.000 2.433 168 D HA 0.228 4.868 4.640 -0.001 0.000 0.211 168 D C 1.724 178.033 176.300 0.016 0.000 1.114 168 D CA 1.069 55.075 54.000 0.010 0.000 0.837 168 D CB 1.334 42.144 40.800 0.016 0.000 0.984 168 D HN 0.475 nan 8.370 nan 0.000 0.505 169 G N 2.232 111.042 108.800 0.017 0.000 2.184 169 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.264 169 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.264 169 G C 0.216 175.131 174.900 0.025 0.000 0.975 169 G CA 0.687 45.798 45.100 0.018 0.000 0.642 169 G HN 0.464 nan 8.290 nan 0.000 0.536 170 E N -0.024 120.195 120.200 0.032 0.000 2.363 170 E HA 0.421 4.771 4.350 -0.001 0.000 0.281 170 E C -2.009 174.621 176.600 0.052 0.000 0.953 170 E CA -0.862 55.563 56.400 0.041 0.000 0.778 170 E CB 1.101 30.825 29.700 0.041 0.000 1.220 170 E HN -0.046 nan 8.360 nan 0.000 0.431 171 D N 3.268 123.703 120.400 0.058 0.000 2.380 171 D HA 0.382 5.022 4.640 -0.001 0.000 0.230 171 D C -0.561 175.785 176.300 0.077 0.000 1.154 171 D CA 0.108 54.150 54.000 0.070 0.000 0.859 171 D CB 0.751 41.597 40.800 0.078 0.000 1.045 171 D HN 0.341 nan 8.370 nan 0.000 0.495 172 R N 1.290 121.842 120.500 0.087 0.000 2.634 172 R HA 0.459 4.799 4.340 -0.001 0.000 0.263 172 R C -2.102 174.270 176.300 0.120 0.000 1.060 172 R CA -0.666 55.496 56.100 0.104 0.000 0.898 172 R CB 1.312 31.680 30.300 0.113 0.000 1.253 172 R HN 0.108 nan 8.270 nan 0.000 0.461 173 V N 3.223 123.214 119.914 0.128 0.000 2.378 173 V HA 0.404 4.524 4.120 -0.001 0.000 0.288 173 V C -0.647 175.548 176.094 0.168 0.000 1.016 173 V CA -0.606 61.773 62.300 0.132 0.000 0.840 173 V CB 1.570 33.453 31.823 0.099 0.000 0.994 173 V HN 0.743 nan 8.190 nan 0.000 0.431 174 E N 3.756 124.099 120.200 0.238 0.000 2.207 174 E HA 0.605 4.954 4.350 -0.001 0.000 0.270 174 E C -1.218 175.529 176.600 0.245 0.000 0.927 174 E CA -1.008 55.576 56.400 0.307 0.000 0.799 174 E CB 2.870 32.974 29.700 0.674 0.000 1.172 174 E HN 0.411 nan 8.360 nan 0.000 0.404 175 L N 2.823 124.033 121.223 -0.020 0.000 2.296 175 L HA 0.509 4.848 4.340 -0.001 0.000 0.286 175 L C -1.789 174.972 176.870 -0.181 0.000 1.023 175 L CA -0.198 54.617 54.840 -0.040 0.000 0.812 175 L CB 0.347 42.319 42.059 -0.145 0.000 1.223 175 L HN 0.523 nan 8.230 nan 0.000 0.421 176 W N 3.287 124.490 121.300 -0.162 0.000 2.850 176 W HA 0.758 5.418 4.660 -0.001 0.000 0.349 176 W C -0.508 175.954 176.519 -0.095 0.000 1.133 176 W CA -0.477 56.793 57.345 -0.125 0.000 1.117 176 W CB 1.312 30.751 29.460 -0.035 0.000 1.442 176 W HN 0.559 nan 8.180 nan 0.000 0.575 177 E N 0.946 121.252 120.200 0.177 0.000 2.390 177 E HA 0.496 4.846 4.350 -0.001 0.000 0.280 177 E C -0.953 175.710 176.600 0.105 0.000 0.992 177 E CA -0.765 55.688 56.400 0.089 0.000 0.790 177 E CB 1.742 31.450 29.700 0.013 0.000 1.248 177 E HN 0.216 nan 8.360 nan 0.000 0.447 178 R N 0.000 120.543 120.500 0.071 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 178 R CA 0.000 56.140 56.100 0.066 0.000 0.921 178 R CB 0.000 30.334 30.300 0.057 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535