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 1r4a_1_D DATA FIRST_RESID 16 DATA SEQUENCE REMRILILGL DGAGKTTILY RLQVGEVVTT IPTIGFNVET VTYKNLKFQV DATA SEQUENCE WDLGGQTSIR PYWRCYYSNT DAVIYVVDSC DRDRIGISKS ELVAMLEEEE DATA SEQUENCE LRKAILVVFA NKQDMEQAMT PSEMANALGL PALKDRKWQI FKTSATKGTG DATA SEQUENCE LDEAMEWLVE TLKSR 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.234 176.300 -0.109 0.000 0.893 16 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 16 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 17 E N 5.545 125.692 120.200 -0.088 0.000 2.035 17 E HA 0.265 4.616 4.350 0.001 0.000 0.271 17 E C 0.089 176.655 176.600 -0.057 0.000 0.953 17 E CA -0.446 55.881 56.400 -0.122 0.000 0.777 17 E CB 0.774 30.433 29.700 -0.068 0.000 1.104 17 E HN 0.421 nan 8.360 nan 0.000 0.408 18 M N 1.897 121.448 119.600 -0.081 0.000 2.202 18 M HA 0.270 4.750 4.480 0.001 0.000 0.316 18 M C 0.703 177.144 176.300 0.236 0.000 1.138 18 M CA -0.116 55.254 55.300 0.117 0.000 1.151 18 M CB 0.017 32.787 32.600 0.283 0.000 1.422 18 M HN 0.285 nan 8.290 nan 0.000 0.471 19 R N 0.986 121.620 120.500 0.223 0.000 2.534 19 R HA 0.854 5.194 4.340 0.001 0.000 0.301 19 R C -1.706 174.709 176.300 0.192 0.000 0.961 19 R CA -0.555 55.690 56.100 0.241 0.000 0.871 19 R CB 1.254 31.672 30.300 0.197 0.000 1.170 19 R HN 0.740 nan 8.270 nan 0.000 0.446 20 I N 4.187 124.877 120.570 0.201 0.000 2.569 20 I HA 0.383 4.554 4.170 0.001 0.000 0.296 20 I C -0.491 175.682 176.117 0.094 0.000 1.028 20 I CA -1.274 60.072 61.300 0.076 0.000 1.082 20 I CB 2.213 40.185 38.000 -0.047 0.000 1.264 20 I HN 0.458 nan 8.210 nan 0.000 0.429 21 L N 6.040 127.257 121.223 -0.010 0.000 2.329 21 L HA 0.587 4.927 4.340 0.001 0.000 0.279 21 L C -0.619 176.175 176.870 -0.128 0.000 1.014 21 L CA -0.704 54.109 54.840 -0.045 0.000 0.814 21 L CB 2.080 44.074 42.059 -0.109 0.000 1.257 21 L HN 0.428 nan 8.230 nan 0.000 0.424 22 I N 4.642 125.124 120.570 -0.147 0.000 2.330 22 I HA 0.431 4.601 4.170 0.001 0.000 0.289 22 I C -0.416 175.531 176.117 -0.283 0.000 1.001 22 I CA -0.284 60.886 61.300 -0.216 0.000 1.193 22 I CB 1.290 39.174 38.000 -0.194 0.000 1.345 22 I HN 0.399 nan 8.210 nan 0.000 0.461 23 L N 5.391 126.425 121.223 -0.315 0.000 2.309 23 L HA 0.997 5.338 4.340 0.001 0.000 0.261 23 L C 0.204 176.833 176.870 -0.402 0.000 1.021 23 L CA -0.712 53.814 54.840 -0.522 0.000 0.823 23 L CB 2.243 43.910 42.059 -0.655 0.000 1.366 23 L HN 0.754 nan 8.230 nan 0.000 0.423 24 G N 0.189 108.769 108.800 -0.367 0.000 2.361 24 G HA2 0.181 4.141 3.960 0.001 0.000 0.305 24 G HA3 0.181 4.141 3.960 0.001 0.000 0.305 24 G C -1.524 173.492 174.900 0.193 0.000 1.367 24 G CA -1.125 43.842 45.100 -0.223 0.000 0.951 24 G HN 0.419 nan 8.290 nan 0.000 0.615 25 L N 1.157 122.444 121.223 0.106 0.000 2.473 25 L HA 0.256 4.597 4.340 0.001 0.000 0.268 25 L C 0.810 177.739 176.870 0.098 0.000 1.215 25 L CA -0.687 54.237 54.840 0.140 0.000 0.823 25 L CB 0.292 42.391 42.059 0.066 0.000 1.099 25 L HN 0.796 nan 8.230 nan 0.000 0.483 26 D N 0.896 121.355 120.400 0.098 0.000 2.488 26 D HA 0.033 4.673 4.640 0.001 0.000 0.238 26 D C 0.954 177.281 176.300 0.045 0.000 1.138 26 D CA 0.525 54.570 54.000 0.075 0.000 0.873 26 D CB 0.984 41.822 40.800 0.064 0.000 1.183 26 D HN 0.789 nan 8.370 nan 0.000 0.458 27 G N 1.260 110.084 108.800 0.040 0.000 2.179 27 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 27 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 27 G C 0.987 175.898 174.900 0.018 0.000 0.977 27 G CA 0.760 45.876 45.100 0.028 0.000 0.641 27 G HN 0.948 nan 8.290 nan 0.000 0.533 28 A N -0.391 122.434 122.820 0.009 0.000 1.968 28 A HA 0.504 4.825 4.320 0.001 0.000 0.217 28 A C 2.651 180.237 177.584 0.003 0.000 1.169 28 A CA 2.440 54.471 52.037 -0.010 0.000 0.638 28 A CB -0.368 18.599 19.000 -0.054 0.000 0.812 28 A HN 2.483 nan 8.150 nan 0.000 0.446 29 G N -1.296 107.511 108.800 0.012 0.000 2.148 29 G HA2 -0.174 3.786 3.960 0.001 0.000 0.157 29 G HA3 -0.174 3.786 3.960 0.001 0.000 0.157 29 G C 0.759 175.670 174.900 0.019 0.000 1.012 29 G CA 0.502 45.617 45.100 0.026 0.000 0.677 29 G HN 0.438 nan 8.290 nan 0.000 0.506 30 K N -0.110 120.286 120.400 -0.007 0.000 2.020 30 K HA -0.108 4.212 4.320 0.001 0.000 0.212 30 K C 2.488 179.077 176.600 -0.018 0.000 1.050 30 K CA 1.978 58.242 56.287 -0.038 0.000 0.929 30 K CB -0.389 32.075 32.500 -0.059 0.000 0.714 30 K HN 0.310 nan 8.250 nan 0.000 0.443 31 T N 0.891 115.460 114.554 0.025 0.000 2.746 31 T HA -0.115 4.235 4.350 0.001 0.000 0.267 31 T C 1.997 176.762 174.700 0.109 0.000 1.039 31 T CA 1.784 63.925 62.100 0.068 0.000 1.142 31 T CB -0.384 68.555 68.868 0.118 0.000 0.866 31 T HN 0.294 nan 8.240 nan 0.000 0.444 32 T N 2.198 116.810 114.554 0.096 0.000 2.720 32 T HA -0.015 4.336 4.350 0.001 0.000 0.268 32 T C 1.965 176.718 174.700 0.088 0.000 1.037 32 T CA 0.981 63.146 62.100 0.108 0.000 1.144 32 T CB -0.444 68.469 68.868 0.076 0.000 0.864 32 T HN 0.314 nan 8.240 nan 0.000 0.444 33 I N 0.634 121.236 120.570 0.053 0.000 2.163 33 I HA -0.176 3.995 4.170 0.001 0.000 0.243 33 I C 2.351 178.463 176.117 -0.008 0.000 1.085 33 I CA 0.913 62.243 61.300 0.049 0.000 1.347 33 I CB -0.412 37.622 38.000 0.057 0.000 1.044 33 I HN 0.179 nan 8.210 nan 0.000 0.408 34 L N 0.477 121.640 121.223 -0.100 0.000 1.997 34 L HA -0.296 4.045 4.340 0.001 0.000 0.216 34 L C 2.343 179.019 176.870 -0.324 0.000 1.074 34 L CA 2.168 56.851 54.840 -0.262 0.000 0.763 34 L CB -0.914 40.882 42.059 -0.439 0.000 0.890 34 L HN 0.186 nan 8.230 nan 0.000 0.434 35 Y N -1.089 119.220 120.300 0.015 0.000 2.373 35 Y HA -0.127 4.423 4.550 0.001 0.000 0.293 35 Y C 2.713 178.628 175.900 0.025 0.000 1.129 35 Y CA 1.070 59.179 58.100 0.016 0.000 1.226 35 Y CB -0.221 38.244 38.460 0.008 0.000 1.000 35 Y HN 0.191 nan 8.280 nan 0.000 0.549 36 R N 0.927 121.500 120.500 0.121 0.000 2.105 36 R HA -0.083 4.257 4.340 0.001 0.000 0.239 36 R C 0.102 176.447 176.300 0.075 0.000 1.135 36 R CA 0.838 56.993 56.100 0.093 0.000 0.967 36 R CB -0.599 29.747 30.300 0.078 0.000 0.861 36 R HN 0.195 nan 8.270 nan 0.000 0.442 37 L N 1.580 122.832 121.223 0.049 0.000 2.397 37 L HA 0.113 4.454 4.340 0.001 0.000 0.271 37 L C 0.319 177.221 176.870 0.054 0.000 1.148 37 L CA -0.220 54.650 54.840 0.050 0.000 0.825 37 L CB 0.875 42.945 42.059 0.018 0.000 1.117 37 L HN 0.370 nan 8.230 nan 0.000 0.456 38 Q N 1.720 121.567 119.800 0.078 0.000 2.451 38 Q HA -0.169 4.171 4.340 0.001 0.000 0.305 38 Q C -1.375 174.676 176.000 0.085 0.000 1.345 38 Q CA 0.653 56.503 55.803 0.078 0.000 0.854 38 Q CB -0.549 28.233 28.738 0.073 0.000 1.162 38 Q HN 0.448 nan 8.270 nan 0.000 0.440 39 V N -1.926 118.038 119.914 0.083 0.000 2.801 39 V HA 0.362 4.482 4.120 0.001 0.000 0.264 39 V C 1.168 177.308 176.094 0.077 0.000 1.843 39 V CA -0.415 61.938 62.300 0.088 0.000 0.878 39 V CB 0.595 32.500 31.823 0.137 0.000 1.380 39 V HN 0.351 nan 8.190 nan 0.000 0.425 40 G N 1.209 110.045 108.800 0.059 0.000 2.910 40 G HA2 0.214 4.174 3.960 0.001 0.000 0.206 40 G HA3 0.214 4.174 3.960 0.001 0.000 0.206 40 G C 0.261 175.196 174.900 0.058 0.000 1.406 40 G CA 1.920 47.048 45.100 0.048 0.000 0.816 40 G HN 1.100 nan 8.290 nan 0.000 0.669 41 E N -1.435 118.797 120.200 0.053 0.000 3.664 41 E HA 0.227 4.578 4.350 0.001 0.000 0.378 41 E C -2.054 174.568 176.600 0.037 0.000 1.032 41 E CA -0.352 56.084 56.400 0.059 0.000 0.817 41 E CB 0.833 30.565 29.700 0.053 0.000 1.281 41 E HN 0.334 nan 8.360 nan 0.000 0.488 42 V N 4.475 124.409 119.914 0.034 0.000 2.568 42 V HA 0.132 4.252 4.120 0.001 0.000 0.276 42 V C 0.767 176.865 176.094 0.007 0.000 1.002 42 V CA -0.682 61.622 62.300 0.006 0.000 0.879 42 V CB 1.552 33.363 31.823 -0.021 0.000 1.040 42 V HN 0.523 nan 8.190 nan 0.000 0.457 43 V N 1.731 121.658 119.914 0.021 0.000 3.488 43 V HA -0.061 4.059 4.120 0.001 0.000 0.286 43 V C 1.403 177.502 176.094 0.009 0.000 1.206 43 V CA 0.779 63.097 62.300 0.030 0.000 1.238 43 V CB -1.155 30.688 31.823 0.034 0.000 1.004 43 V HN 0.903 nan 8.190 nan 0.000 0.445 44 T N 2.001 116.545 114.554 -0.017 0.000 2.734 44 T HA 0.144 4.495 4.350 0.001 0.000 0.269 44 T C 0.371 175.054 174.700 -0.028 0.000 0.964 44 T CA 1.101 63.184 62.100 -0.029 0.000 1.226 44 T CB -0.123 68.713 68.868 -0.053 0.000 0.910 44 T HN 0.543 nan 8.240 nan 0.000 0.534 45 T N 3.665 118.216 114.554 -0.005 0.000 2.923 45 T HA 0.682 5.033 4.350 0.001 0.000 0.311 45 T C -0.872 173.836 174.700 0.014 0.000 1.183 45 T CA -0.753 61.354 62.100 0.011 0.000 1.020 45 T CB 0.752 69.643 68.868 0.038 0.000 1.165 45 T HN 0.576 nan 8.240 nan 0.000 0.482 46 I N 0.584 121.165 120.570 0.019 0.000 2.934 46 I HA 0.735 4.905 4.170 0.001 0.000 0.306 46 I C -2.693 173.444 176.117 0.034 0.000 1.110 46 I CA -3.092 58.220 61.300 0.020 0.000 1.019 46 I CB 1.482 39.489 38.000 0.012 0.000 1.227 46 I HN 0.353 nan 8.210 nan 0.000 0.434 47 P HA 0.055 nan 4.420 nan 0.000 0.261 47 P C -0.659 176.675 177.300 0.056 0.000 1.173 47 P CA 0.242 63.371 63.100 0.048 0.000 0.760 47 P CB 0.186 31.913 31.700 0.044 0.000 0.783 48 T N 4.577 119.176 114.554 0.075 0.000 2.863 48 T HA 0.281 4.631 4.350 0.001 0.000 0.299 48 T C 0.773 175.538 174.700 0.107 0.000 0.973 48 T CA -0.179 61.972 62.100 0.086 0.000 0.994 48 T CB -0.476 68.454 68.868 0.102 0.000 0.961 48 T HN 0.262 nan 8.240 nan 0.000 0.552 49 I N 3.653 124.276 120.570 0.088 0.000 2.261 49 I HA 0.469 4.640 4.170 0.001 0.000 0.285 49 I C 1.281 177.472 176.117 0.124 0.000 1.113 49 I CA -0.179 61.185 61.300 0.106 0.000 1.377 49 I CB -0.647 37.399 38.000 0.077 0.000 1.530 49 I HN 0.896 nan 8.210 nan 0.000 0.607 50 G N 4.031 112.943 108.800 0.187 0.000 2.251 50 G HA2 0.120 4.080 3.960 0.001 0.000 0.058 50 G HA3 0.120 4.080 3.960 0.001 0.000 0.058 50 G C -0.924 174.215 174.900 0.398 0.000 0.922 50 G CA -0.155 45.108 45.100 0.272 0.000 1.133 50 G HN 0.375 nan 8.290 nan 0.000 0.410 51 F N -0.650 119.377 119.950 0.128 0.000 2.807 51 F HA 0.805 5.332 4.527 0.000 0.000 0.316 51 F C -1.793 174.046 175.800 0.065 0.000 1.162 51 F CA -1.393 56.669 58.000 0.104 0.000 0.910 51 F CB 1.141 40.237 39.000 0.160 0.000 1.314 51 F HN 0.444 nan 8.300 nan 0.000 0.454 52 N N 0.610 119.416 118.700 0.176 0.000 2.225 52 N HA 0.701 5.442 4.740 0.001 0.000 0.298 52 N C -1.912 173.614 175.510 0.026 0.000 1.076 52 N CA -0.562 52.500 53.050 0.021 0.000 0.792 52 N CB 2.881 41.406 38.487 0.064 0.000 1.498 52 N HN 0.575 nan 8.380 nan 0.000 0.474 53 V N 0.937 120.778 119.914 -0.121 0.000 2.686 53 V HA 0.499 4.619 4.120 0.001 0.000 0.306 53 V C -0.537 175.429 176.094 -0.214 0.000 1.065 53 V CA -0.603 61.494 62.300 -0.338 0.000 0.894 53 V CB 2.121 33.511 31.823 -0.721 0.000 1.004 53 V HN 0.574 nan 8.190 nan 0.000 0.424 54 E N 1.044 121.127 120.200 -0.194 0.000 2.383 54 E HA 0.656 5.007 4.350 0.001 0.000 0.275 54 E C -0.880 175.683 176.600 -0.061 0.000 0.918 54 E CA -0.455 55.884 56.400 -0.101 0.000 0.764 54 E CB 2.325 31.957 29.700 -0.114 0.000 1.252 54 E HN 0.676 nan 8.360 nan 0.000 0.449 55 T N 1.129 115.677 114.554 -0.010 0.000 2.771 55 T HA 0.532 4.883 4.350 0.001 0.000 0.291 55 T C -0.617 174.121 174.700 0.063 0.000 0.954 55 T CA -0.465 61.656 62.100 0.034 0.000 1.045 55 T CB 0.541 69.429 68.868 0.033 0.000 0.917 55 T HN 0.149 nan 8.240 nan 0.000 0.484 56 V N 3.782 123.770 119.914 0.123 0.000 2.604 56 V HA 0.644 4.765 4.120 0.001 0.000 0.305 56 V C 0.332 176.578 176.094 0.253 0.000 1.043 56 V CA -1.039 61.354 62.300 0.155 0.000 0.888 56 V CB 2.077 33.975 31.823 0.126 0.000 0.995 56 V HN 1.052 nan 8.190 nan 0.000 0.429 57 T N 1.237 115.913 114.554 0.203 0.000 2.779 57 T HA 0.630 4.980 4.350 0.001 0.000 0.280 57 T C -0.404 174.454 174.700 0.263 0.000 0.987 57 T CA -0.347 61.877 62.100 0.206 0.000 0.966 57 T CB 1.613 70.538 68.868 0.096 0.000 0.933 57 T HN 0.531 nan 8.240 nan 0.000 0.442 58 Y N 3.334 123.760 120.300 0.210 0.000 2.744 58 Y HA 0.456 5.006 4.550 0.001 0.000 0.150 58 Y C 1.121 177.084 175.900 0.106 0.000 0.892 58 Y CA -0.595 57.604 58.100 0.165 0.000 1.598 58 Y CB 0.306 38.907 38.460 0.235 0.000 1.096 58 Y HN 0.618 nan 8.280 nan 0.000 0.405 59 K N 2.412 122.813 120.400 0.002 0.000 2.081 59 K HA 0.028 4.348 4.320 0.001 0.000 0.230 59 K C -0.108 176.502 176.600 0.016 0.000 1.199 59 K CA 0.854 57.090 56.287 -0.085 0.000 1.130 59 K CB -1.374 31.175 32.500 0.082 0.000 1.386 59 K HN 0.742 nan 8.250 nan 0.000 0.280 60 N N 0.558 119.248 118.700 -0.016 0.000 2.690 60 N HA -0.273 4.467 4.740 0.001 0.000 0.249 60 N C -0.718 174.792 175.510 0.000 0.000 1.125 60 N CA 1.604 54.650 53.050 -0.006 0.000 0.794 60 N CB -1.577 36.899 38.487 -0.018 0.000 1.152 60 N HN 0.382 nan 8.380 nan 0.000 0.571 61 L N -1.806 119.437 121.223 0.032 0.000 2.472 61 L HA 0.551 4.892 4.340 0.001 0.000 0.256 61 L C 0.595 177.386 176.870 -0.131 0.000 1.111 61 L CA -0.868 53.928 54.840 -0.074 0.000 0.800 61 L CB 0.646 42.647 42.059 -0.098 0.000 1.286 61 L HN 0.042 nan 8.230 nan 0.000 0.479 62 K N 0.258 120.430 120.400 -0.380 0.000 2.443 62 K HA 0.627 4.948 4.320 0.001 0.000 0.252 62 K C -1.643 174.633 176.600 -0.540 0.000 0.933 62 K CA -0.188 55.930 56.287 -0.283 0.000 0.792 62 K CB 1.328 33.739 32.500 -0.148 0.000 1.185 62 K HN 0.201 nan 8.250 nan 0.000 0.425 63 F N 0.792 120.768 119.950 0.044 0.000 2.599 63 F HA 0.409 4.936 4.527 0.001 0.000 0.311 63 F C -0.316 175.510 175.800 0.043 0.000 1.076 63 F CA -0.806 57.221 58.000 0.045 0.000 0.937 63 F CB 2.247 41.271 39.000 0.039 0.000 1.282 63 F HN 0.308 nan 8.300 nan 0.000 0.460 64 Q N 2.368 122.332 119.800 0.272 0.000 2.347 64 Q HA 0.645 4.985 4.340 0.001 0.000 0.262 64 Q C -1.928 174.208 176.000 0.225 0.000 0.980 64 Q CA -0.515 55.398 55.803 0.183 0.000 0.867 64 Q CB 1.569 30.436 28.738 0.215 0.000 1.242 64 Q HN 0.614 nan 8.270 nan 0.000 0.453 65 V N 4.566 124.532 119.914 0.087 0.000 2.417 65 V HA 0.413 4.533 4.120 0.001 0.000 0.291 65 V C -0.975 175.121 176.094 0.004 0.000 1.024 65 V CA -0.725 61.628 62.300 0.088 0.000 0.861 65 V CB 0.821 32.636 31.823 -0.014 0.000 0.985 65 V HN 0.715 nan 8.190 nan 0.000 0.436 66 W N 2.378 123.653 121.300 -0.042 0.000 2.433 66 W HA 0.554 5.214 4.660 -0.000 0.000 0.315 66 W C -0.090 176.366 176.519 -0.104 0.000 1.087 66 W CA -0.685 56.634 57.345 -0.044 0.000 1.205 66 W CB 1.038 30.448 29.460 -0.084 0.000 1.288 66 W HN 0.586 nan 8.180 nan 0.000 0.504 67 D N 3.738 124.209 120.400 0.118 0.000 2.441 67 D HA 0.328 4.968 4.640 0.001 0.000 0.231 67 D C -1.100 175.250 176.300 0.084 0.000 1.073 67 D CA -0.255 53.762 54.000 0.028 0.000 0.850 67 D CB 0.493 41.284 40.800 -0.015 0.000 1.062 67 D HN 0.283 nan 8.370 nan 0.000 0.524 68 L N 3.297 124.503 121.223 -0.027 0.000 2.275 68 L HA 0.540 4.881 4.340 0.001 0.000 0.288 68 L C 1.416 178.369 176.870 0.139 0.000 1.046 68 L CA -1.308 53.532 54.840 0.000 0.000 0.805 68 L CB 1.491 43.384 42.059 -0.276 0.000 1.193 68 L HN 0.445 nan 8.230 nan 0.000 0.426 69 G N 1.694 110.636 108.800 0.237 0.000 2.391 69 G HA2 0.225 4.186 3.960 0.001 0.000 0.234 69 G HA3 0.225 4.186 3.960 0.001 0.000 0.234 69 G C 0.812 175.941 174.900 0.382 0.000 1.284 69 G CA 0.162 45.411 45.100 0.249 0.000 0.873 69 G HN 0.919 nan 8.290 nan 0.000 0.549 70 G N 0.923 109.907 108.800 0.307 0.000 3.324 70 G HA2 0.254 4.215 3.960 0.001 0.000 0.251 70 G HA3 0.254 4.215 3.960 0.001 0.000 0.251 70 G C 0.654 175.651 174.900 0.161 0.000 1.072 70 G CA -0.159 45.164 45.100 0.372 0.000 0.787 70 G HN 0.851 nan 8.290 nan 0.000 0.537 71 Q N -0.056 119.808 119.800 0.107 0.000 2.454 71 Q HA 0.257 4.598 4.340 0.001 0.000 0.247 71 Q C 1.002 176.988 176.000 -0.024 0.000 1.028 71 Q CA 0.240 56.068 55.803 0.042 0.000 0.910 71 Q CB 0.384 29.149 28.738 0.046 0.000 1.276 71 Q HN -0.021 nan 8.270 nan 0.000 0.489 72 T N 1.303 115.830 114.554 -0.046 0.000 2.592 72 T HA -0.300 4.050 4.350 0.001 0.000 0.267 72 T C 1.989 176.614 174.700 -0.125 0.000 1.060 72 T CA 2.368 64.412 62.100 -0.095 0.000 1.167 72 T CB -0.683 68.147 68.868 -0.064 0.000 0.863 72 T HN 0.860 nan 8.240 nan 0.000 0.431 73 S N 2.034 117.694 115.700 -0.067 0.000 2.440 73 S HA -0.081 4.390 4.470 0.001 0.000 0.238 73 S C 1.974 176.528 174.600 -0.077 0.000 1.010 73 S CA 1.288 59.453 58.200 -0.058 0.000 0.972 73 S CB -0.919 62.286 63.200 0.010 0.000 0.774 73 S HN 0.806 nan 8.310 nan 0.000 0.501 74 I N -2.950 117.591 120.570 -0.049 0.000 4.018 74 I HA 0.410 4.581 4.170 0.001 0.000 0.337 74 I C 2.171 178.160 176.117 -0.212 0.000 1.327 74 I CA -0.510 60.806 61.300 0.027 0.000 1.100 74 I CB -0.040 38.097 38.000 0.229 0.000 1.025 74 I HN -0.009 nan 8.210 nan 0.000 0.396 75 R N 1.765 121.984 120.500 -0.470 0.000 2.127 75 R HA -0.044 4.297 4.340 0.001 0.000 0.238 75 R C -0.492 175.300 176.300 -0.847 0.000 1.134 75 R CA 1.671 57.145 56.100 -1.043 0.000 0.975 75 R CB -1.245 28.466 30.300 -0.980 0.000 0.865 75 R HN 0.364 nan 8.270 nan 0.000 0.447 76 P HA -0.152 nan 4.420 nan 0.000 0.221 76 P C 0.099 177.129 177.300 -0.450 0.000 1.145 76 P CA 1.271 64.030 63.100 -0.570 0.000 0.795 76 P CB 0.014 31.315 31.700 -0.666 0.000 0.775 77 Y N -4.012 116.250 120.300 -0.063 0.000 2.466 77 Y HA 0.025 4.576 4.550 0.002 0.000 0.272 77 Y C 1.781 177.814 175.900 0.221 0.000 1.169 77 Y CA -0.746 57.390 58.100 0.061 0.000 1.285 77 Y CB -0.502 38.029 38.460 0.120 0.000 1.078 77 Y HN -0.050 nan 8.280 nan 0.000 0.523 78 W N 1.714 123.058 121.300 0.073 0.000 2.335 78 W HA -0.213 4.447 4.660 0.000 0.000 0.311 78 W C 2.424 178.693 176.519 -0.418 0.000 1.213 78 W CA 1.596 58.928 57.345 -0.021 0.000 1.274 78 W CB -0.943 28.540 29.460 0.038 0.000 1.148 78 W HN 0.242 nan 8.180 nan 0.000 0.498 79 R N -0.174 120.059 120.500 -0.444 0.000 2.200 79 R HA -0.151 4.190 4.340 0.001 0.000 0.234 79 R C 1.841 177.795 176.300 -0.576 0.000 1.127 79 R CA 1.830 57.272 56.100 -1.097 0.000 0.989 79 R CB -1.562 28.497 30.300 -0.402 0.000 0.869 79 R HN 0.059 nan 8.270 nan 0.000 0.459 80 C N 0.285 119.444 119.300 -0.235 0.000 2.422 80 C HA -0.018 4.442 4.460 0.001 0.000 0.286 80 C C 1.283 176.029 174.990 -0.406 0.000 1.412 80 C CA 0.228 59.083 59.018 -0.271 0.000 1.786 80 C CB -1.210 26.354 27.740 -0.293 0.000 1.835 80 C HN 0.530 nan 8.230 nan 0.000 0.533 81 Y N -2.686 117.401 120.300 -0.355 0.000 2.458 81 Y HA 0.174 4.725 4.550 0.001 0.000 0.256 81 Y C 1.813 177.605 175.900 -0.180 0.000 1.159 81 Y CA -0.156 57.724 58.100 -0.367 0.000 1.261 81 Y CB -0.302 37.884 38.460 -0.457 0.000 1.119 81 Y HN 0.256 nan 8.280 nan 0.000 0.524 82 Y N -0.034 120.248 120.300 -0.030 0.000 2.509 82 Y HA -0.040 4.511 4.550 0.001 0.000 0.293 82 Y C 1.588 177.443 175.900 -0.075 0.000 1.133 82 Y CA -0.338 57.730 58.100 -0.054 0.000 1.283 82 Y CB -0.762 37.690 38.460 -0.013 0.000 1.001 82 Y HN -0.093 nan 8.280 nan 0.000 0.555 83 S N 1.550 117.284 115.700 0.056 0.000 2.552 83 S HA -0.018 4.453 4.470 0.001 0.000 0.289 83 S C 0.717 175.311 174.600 -0.011 0.000 1.304 83 S CA -0.208 57.997 58.200 0.008 0.000 1.063 83 S CB -0.189 62.993 63.200 -0.031 0.000 0.848 83 S HN 0.580 nan 8.310 nan 0.000 0.499 84 N N 2.033 120.734 118.700 0.001 0.000 2.735 84 N HA -0.136 4.605 4.740 0.001 0.000 0.248 84 N C -0.704 174.809 175.510 0.005 0.000 1.083 84 N CA 1.125 54.178 53.050 0.004 0.000 0.703 84 N CB -1.869 36.623 38.487 0.008 0.000 1.005 84 N HN 0.571 nan 8.380 nan 0.000 0.550 85 T N 0.243 114.795 114.554 -0.004 0.000 2.771 85 T HA 0.179 4.529 4.350 0.001 0.000 0.291 85 T C 1.144 175.842 174.700 -0.003 0.000 0.954 85 T CA -0.507 61.586 62.100 -0.012 0.000 1.045 85 T CB 1.484 70.323 68.868 -0.048 0.000 0.917 85 T HN 0.025 nan 8.240 nan 0.000 0.484 86 D N 1.746 122.160 120.400 0.023 0.000 2.201 86 D HA 0.236 4.876 4.640 0.001 0.000 0.209 86 D C 0.729 177.037 176.300 0.013 0.000 0.961 86 D CA 0.545 54.565 54.000 0.032 0.000 0.861 86 D CB 0.449 41.297 40.800 0.080 0.000 0.997 86 D HN 0.625 nan 8.370 nan 0.000 0.486 87 A N 0.139 122.960 122.820 0.002 0.000 2.594 87 A HA 0.538 4.858 4.320 0.001 0.000 0.295 87 A C -1.316 176.237 177.584 -0.053 0.000 1.071 87 A CA -0.543 51.484 52.037 -0.016 0.000 0.685 87 A CB 1.896 20.892 19.000 -0.007 0.000 1.285 87 A HN -0.097 nan 8.150 nan 0.000 0.405 88 V N 2.220 122.099 119.914 -0.058 0.000 2.448 88 V HA 0.417 4.538 4.120 0.001 0.000 0.295 88 V C -0.461 175.586 176.094 -0.078 0.000 1.025 88 V CA -0.176 62.067 62.300 -0.095 0.000 0.859 88 V CB 1.407 33.151 31.823 -0.132 0.000 0.988 88 V HN 0.686 nan 8.190 nan 0.000 0.431 89 I N 5.368 125.840 120.570 -0.162 0.000 2.306 89 I HA 0.292 4.462 4.170 0.001 0.000 0.288 89 I C -1.010 174.976 176.117 -0.217 0.000 1.036 89 I CA -0.517 60.600 61.300 -0.305 0.000 1.221 89 I CB 0.709 38.362 38.000 -0.577 0.000 1.385 89 I HN 0.560 nan 8.210 nan 0.000 0.472 90 Y N 7.336 127.492 120.300 -0.239 0.000 2.404 90 Y HA 0.399 4.949 4.550 0.001 0.000 0.344 90 Y C -0.252 175.584 175.900 -0.106 0.000 0.970 90 Y CA -0.600 57.402 58.100 -0.163 0.000 1.180 90 Y CB 0.909 39.316 38.460 -0.089 0.000 1.138 90 Y HN 0.202 nan 8.280 nan 0.000 0.510 91 V N 7.108 126.798 119.914 -0.373 0.000 2.465 91 V HA 0.463 4.584 4.120 0.001 0.000 0.279 91 V C -0.474 175.425 176.094 -0.326 0.000 1.045 91 V CA -0.694 61.462 62.300 -0.240 0.000 0.938 91 V CB 1.165 32.882 31.823 -0.176 0.000 0.986 91 V HN 0.508 nan 8.190 nan 0.000 0.467 92 V N 3.287 123.113 119.914 -0.146 0.000 2.638 92 V HA 0.363 4.483 4.120 0.001 0.000 0.306 92 V C -0.398 175.676 176.094 -0.034 0.000 1.052 92 V CA -0.775 61.452 62.300 -0.123 0.000 0.885 92 V CB 2.161 33.944 31.823 -0.068 0.000 0.999 92 V HN 0.877 nan 8.190 nan 0.000 0.424 93 D N 2.600 122.983 120.400 -0.029 0.000 2.338 93 D HA 0.112 4.752 4.640 0.001 0.000 0.255 93 D C 1.173 177.476 176.300 0.004 0.000 1.237 93 D CA 0.272 54.270 54.000 -0.004 0.000 0.883 93 D CB 1.530 42.328 40.800 -0.002 0.000 1.087 93 D HN 0.520 nan 8.370 nan 0.000 0.485 94 S N 2.250 117.957 115.700 0.011 0.000 2.469 94 S HA -0.126 4.344 4.470 0.001 0.000 0.238 94 S C 1.650 176.255 174.600 0.009 0.000 0.998 94 S CA 0.400 58.607 58.200 0.012 0.000 0.957 94 S CB 0.071 63.279 63.200 0.014 0.000 0.764 94 S HN 0.667 nan 8.310 nan 0.000 0.514 95 C N 1.024 120.329 119.300 0.008 0.000 2.906 95 C HA 0.237 4.697 4.460 0.001 0.000 0.274 95 C C 0.857 175.851 174.990 0.007 0.000 1.257 95 C CA -0.944 58.078 59.018 0.007 0.000 1.695 95 C CB -0.798 26.947 27.740 0.008 0.000 1.958 95 C HN 0.403 nan 8.230 nan 0.000 0.619 96 D N 1.259 121.663 120.400 0.007 0.000 2.522 96 D HA 0.134 4.774 4.640 0.001 0.000 0.218 96 D C 1.277 177.581 176.300 0.007 0.000 1.149 96 D CA 0.084 54.088 54.000 0.007 0.000 0.981 96 D CB 0.192 40.996 40.800 0.006 0.000 1.041 96 D HN 0.395 nan 8.370 nan 0.000 0.518 97 R N 1.290 121.793 120.500 0.006 0.000 2.115 97 R HA -0.070 4.271 4.340 0.001 0.000 0.226 97 R C 1.001 177.304 176.300 0.006 0.000 1.100 97 R CA 0.673 56.776 56.100 0.006 0.000 0.980 97 R CB 0.316 30.619 30.300 0.004 0.000 0.875 97 R HN 0.282 nan 8.270 nan 0.000 0.445 98 D N 0.480 120.884 120.400 0.005 0.000 2.117 98 D HA -0.109 4.531 4.640 0.001 0.000 0.197 98 D C 1.471 177.776 176.300 0.007 0.000 0.987 98 D CA 1.218 55.221 54.000 0.005 0.000 0.829 98 D CB 0.042 40.845 40.800 0.004 0.000 0.961 98 D HN 0.153 nan 8.370 nan 0.000 0.460 99 R N 0.050 120.556 120.500 0.009 0.000 2.359 99 R HA 0.243 4.584 4.340 0.001 0.000 0.231 99 R C 1.984 178.297 176.300 0.021 0.000 0.913 99 R CA -0.199 55.909 56.100 0.014 0.000 1.075 99 R CB 0.276 30.584 30.300 0.014 0.000 1.087 99 R HN 0.199 nan 8.270 nan 0.000 0.515 100 I N 0.619 121.200 120.570 0.019 0.000 2.454 100 I HA -0.145 4.026 4.170 0.001 0.000 0.254 100 I C 2.038 178.175 176.117 0.033 0.000 1.156 100 I CA 1.211 62.527 61.300 0.027 0.000 1.433 100 I CB -0.059 37.952 38.000 0.019 0.000 1.082 100 I HN 0.200 nan 8.210 nan 0.000 0.432 101 G N 0.881 109.694 108.800 0.022 0.000 2.422 101 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 101 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 101 G C 1.608 176.525 174.900 0.029 0.000 1.146 101 G CA 0.846 45.957 45.100 0.018 0.000 0.769 101 G HN 0.446 nan 8.290 nan 0.000 0.547 102 I N 0.981 121.570 120.570 0.033 0.000 2.315 102 I HA -0.139 4.031 4.170 0.001 0.000 0.248 102 I C 2.871 179.041 176.117 0.088 0.000 1.117 102 I CA 0.909 62.234 61.300 0.041 0.000 1.404 102 I CB -0.127 37.890 38.000 0.027 0.000 1.071 102 I HN 0.077 nan 8.210 nan 0.000 0.419 103 S N 0.376 116.145 115.700 0.114 0.000 2.419 103 S HA -0.199 4.271 4.470 0.001 0.000 0.233 103 S C 1.973 176.720 174.600 0.244 0.000 1.016 103 S CA 1.172 59.509 58.200 0.228 0.000 0.974 103 S CB -0.180 63.127 63.200 0.178 0.000 0.786 103 S HN 0.373 nan 8.310 nan 0.000 0.492 104 K N 1.356 121.826 120.400 0.118 0.000 2.025 104 K HA -0.053 4.267 4.320 0.001 0.000 0.207 104 K C 2.164 178.778 176.600 0.024 0.000 1.049 104 K CA 1.467 57.783 56.287 0.049 0.000 0.933 104 K CB -0.202 32.306 32.500 0.013 0.000 0.714 104 K HN 0.251 nan 8.250 nan 0.000 0.438 105 S N 1.447 117.167 115.700 0.034 0.000 2.370 105 S HA -0.133 4.338 4.470 0.001 0.000 0.226 105 S C 1.638 176.257 174.600 0.033 0.000 1.033 105 S CA 1.283 59.494 58.200 0.018 0.000 1.011 105 S CB -0.262 62.946 63.200 0.013 0.000 0.852 105 S HN 0.359 nan 8.310 nan 0.000 0.457 106 E N 0.804 121.058 120.200 0.090 0.000 2.150 106 E HA -0.034 4.317 4.350 0.001 0.000 0.193 106 E C 2.070 178.716 176.600 0.078 0.000 0.985 106 E CA 0.458 56.948 56.400 0.149 0.000 0.814 106 E CB -0.388 29.504 29.700 0.321 0.000 0.752 106 E HN 0.335 nan 8.360 nan 0.000 0.466 107 L N 0.588 121.779 121.223 -0.054 0.000 2.027 107 L HA -0.111 4.230 4.340 0.001 0.000 0.206 107 L C 2.321 179.084 176.870 -0.178 0.000 1.074 107 L CA 1.219 55.874 54.840 -0.309 0.000 0.745 107 L CB -0.590 41.224 42.059 -0.408 0.000 0.898 107 L HN -0.122 nan 8.230 nan 0.000 0.433 108 V N 0.150 120.001 119.914 -0.105 0.000 2.392 108 V HA -0.302 3.818 4.120 0.001 0.000 0.249 108 V C 2.780 178.846 176.094 -0.047 0.000 1.059 108 V CA 1.621 63.874 62.300 -0.077 0.000 1.051 108 V CB -1.351 30.441 31.823 -0.052 0.000 0.658 108 V HN 0.597 nan 8.190 nan 0.000 0.455 109 A N 0.736 123.546 122.820 -0.017 0.000 1.933 109 A HA -0.232 4.089 4.320 0.001 0.000 0.218 109 A C 2.252 179.860 177.584 0.040 0.000 1.175 109 A CA 2.229 54.276 52.037 0.017 0.000 0.628 109 A CB -0.459 18.562 19.000 0.036 0.000 0.814 109 A HN 0.699 nan 8.150 nan 0.000 0.444 110 M N -1.517 118.099 119.600 0.028 0.000 2.419 110 M HA 0.213 4.694 4.480 0.001 0.000 0.264 110 M C 1.214 177.461 176.300 -0.088 0.000 1.082 110 M CA 1.309 56.618 55.300 0.014 0.000 1.119 110 M CB -0.387 32.192 32.600 -0.036 0.000 1.398 110 M HN 0.152 nan 8.290 nan 0.000 0.453 111 L N 0.530 121.694 121.223 -0.099 0.000 2.610 111 L HA 0.061 4.402 4.340 0.001 0.000 0.232 111 L C 1.678 178.516 176.870 -0.053 0.000 1.149 111 L CA 0.523 55.304 54.840 -0.098 0.000 0.872 111 L CB -0.501 41.493 42.059 -0.108 0.000 0.992 111 L HN 0.450 nan 8.230 nan 0.000 0.447 112 E N -0.308 119.876 120.200 -0.027 0.000 2.340 112 E HA -0.052 4.298 4.350 0.001 0.000 0.194 112 E C 0.409 177.014 176.600 0.009 0.000 0.996 112 E CA -0.128 56.268 56.400 -0.006 0.000 0.869 112 E CB 0.429 30.131 29.700 0.004 0.000 0.835 112 E HN 0.174 nan 8.360 nan 0.000 0.493 113 E N 1.290 121.502 120.200 0.021 0.000 2.493 113 E HA -0.118 4.233 4.350 0.001 0.000 0.255 113 E C 0.616 177.231 176.600 0.024 0.000 0.999 113 E CA 0.125 56.558 56.400 0.055 0.000 0.934 113 E CB 0.734 30.502 29.700 0.113 0.000 0.940 113 E HN 0.009 nan 8.360 nan 0.000 0.473 114 E N 3.687 123.908 120.200 0.034 0.000 2.153 114 E HA -0.217 4.134 4.350 0.001 0.000 0.194 114 E C 0.798 177.408 176.600 0.017 0.000 0.988 114 E CA 1.621 58.033 56.400 0.020 0.000 0.811 114 E CB 0.107 29.820 29.700 0.021 0.000 0.746 114 E HN 0.662 nan 8.360 nan 0.000 0.466 115 E N -0.616 119.607 120.200 0.037 0.000 2.347 115 E HA -0.053 4.297 4.350 0.001 0.000 0.196 115 E C 1.282 177.878 176.600 -0.007 0.000 1.008 115 E CA 0.539 56.959 56.400 0.033 0.000 0.852 115 E CB 0.063 29.811 29.700 0.080 0.000 0.783 115 E HN 0.340 nan 8.360 nan 0.000 0.505 116 L N 0.172 121.366 121.223 -0.048 0.000 2.640 116 L HA 0.150 4.490 4.340 0.001 0.000 0.230 116 L C 1.782 178.613 176.870 -0.064 0.000 1.123 116 L CA -0.313 54.465 54.840 -0.103 0.000 0.900 116 L CB 0.103 42.025 42.059 -0.227 0.000 1.146 116 L HN -0.056 nan 8.230 nan 0.000 0.484 117 R N 0.986 121.465 120.500 -0.034 0.000 2.119 117 R HA -0.150 4.191 4.340 0.001 0.000 0.246 117 R C 1.507 177.802 176.300 -0.009 0.000 1.146 117 R CA 1.238 57.327 56.100 -0.018 0.000 0.962 117 R CB -0.322 29.974 30.300 -0.006 0.000 0.863 117 R HN 0.217 nan 8.270 nan 0.000 0.442 118 K N -0.088 120.306 120.400 -0.009 0.000 2.374 118 K HA 0.240 4.560 4.320 0.001 0.000 0.196 118 K C 0.386 176.985 176.600 -0.002 0.000 1.023 118 K CA 0.073 56.359 56.287 -0.001 0.000 1.103 118 K CB 0.470 32.970 32.500 -0.000 0.000 0.848 118 K HN 0.072 nan 8.250 nan 0.000 0.528 119 A N 2.025 124.836 122.820 -0.015 0.000 2.425 119 A HA 0.346 4.666 4.320 0.001 0.000 0.249 119 A C 0.469 178.060 177.584 0.011 0.000 1.084 119 A CA -0.452 51.576 52.037 -0.016 0.000 0.781 119 A CB -0.274 18.693 19.000 -0.055 0.000 1.019 119 A HN 0.371 nan 8.150 nan 0.000 0.490 120 I N 0.412 121.001 120.570 0.031 0.000 2.499 120 I HA 0.692 4.862 4.170 0.001 0.000 0.296 120 I C -0.533 175.665 176.117 0.134 0.000 0.992 120 I CA -0.826 60.530 61.300 0.092 0.000 1.297 120 I CB 1.230 39.269 38.000 0.065 0.000 1.410 120 I HN 0.524 nan 8.210 nan 0.000 0.507 121 L N 7.082 128.442 121.223 0.228 0.000 2.307 121 L HA 0.687 5.027 4.340 0.001 0.000 0.284 121 L C -0.985 176.103 176.870 0.363 0.000 1.023 121 L CA -0.334 54.636 54.840 0.217 0.000 0.810 121 L CB 1.656 43.796 42.059 0.135 0.000 1.231 121 L HN 0.564 nan 8.230 nan 0.000 0.423 122 V N 5.511 125.606 119.914 0.302 0.000 2.443 122 V HA 0.458 4.578 4.120 0.001 0.000 0.293 122 V C -0.363 175.927 176.094 0.328 0.000 1.021 122 V CA -0.788 61.743 62.300 0.384 0.000 0.848 122 V CB 1.599 33.728 31.823 0.510 0.000 0.998 122 V HN 0.511 nan 8.190 nan 0.000 0.424 123 V N 5.156 125.283 119.914 0.355 0.000 2.432 123 V HA 0.437 4.557 4.120 0.001 0.000 0.275 123 V C -0.309 176.105 176.094 0.534 0.000 1.043 123 V CA -0.153 62.355 62.300 0.346 0.000 0.925 123 V CB 1.173 33.132 31.823 0.226 0.000 0.985 123 V HN 0.719 nan 8.190 nan 0.000 0.466 124 F N 3.286 123.290 119.950 0.090 0.000 2.334 124 F HA 0.534 5.061 4.527 0.001 0.000 0.367 124 F C 0.780 176.597 175.800 0.029 0.000 1.115 124 F CA -0.889 57.150 58.000 0.066 0.000 1.116 124 F CB 1.229 40.242 39.000 0.021 0.000 1.230 124 F HN 0.571 nan 8.300 nan 0.000 0.484 125 A N 4.115 127.040 122.820 0.174 0.000 2.805 125 A HA 0.150 4.471 4.320 0.001 0.000 0.301 125 A C -0.028 177.599 177.584 0.072 0.000 1.557 125 A CA -0.347 51.744 52.037 0.090 0.000 1.254 125 A CB -0.491 18.541 19.000 0.053 0.000 1.114 125 A HN 0.721 nan 8.150 nan 0.000 0.553 126 N N 1.250 119.998 118.700 0.080 0.000 2.408 126 N HA 0.231 4.971 4.740 0.001 0.000 0.260 126 N C 0.149 175.681 175.510 0.036 0.000 1.242 126 N CA 0.102 53.191 53.050 0.065 0.000 0.959 126 N CB 0.223 38.759 38.487 0.081 0.000 1.201 126 N HN 0.526 nan 8.380 nan 0.000 0.511 127 K N -0.276 120.142 120.400 0.030 0.000 3.192 127 K HA -0.177 4.144 4.320 0.001 0.000 0.278 127 K C -0.256 176.353 176.600 0.015 0.000 1.164 127 K CA 0.214 56.513 56.287 0.021 0.000 0.816 127 K CB -1.027 31.484 32.500 0.019 0.000 1.256 127 K HN 0.600 nan 8.250 nan 0.000 0.497 128 Q N 0.668 120.475 119.800 0.012 0.000 2.466 128 Q HA -0.088 4.253 4.340 0.001 0.000 0.210 128 Q C 1.295 177.299 176.000 0.006 0.000 0.961 128 Q CA 1.204 57.012 55.803 0.008 0.000 0.953 128 Q CB 0.067 28.807 28.738 0.004 0.000 1.011 128 Q HN 0.602 nan 8.270 nan 0.000 0.516 129 D N -1.477 118.928 120.400 0.008 0.000 2.348 129 D HA -0.044 4.597 4.640 0.001 0.000 0.211 129 D C 0.429 176.733 176.300 0.007 0.000 0.998 129 D CA 0.147 54.152 54.000 0.007 0.000 0.873 129 D CB 0.286 41.091 40.800 0.009 0.000 0.925 129 D HN 0.056 nan 8.370 nan 0.000 0.524 130 M N 1.241 120.845 119.600 0.008 0.000 2.233 130 M HA 0.180 4.660 4.480 0.001 0.000 0.355 130 M C 1.241 177.544 176.300 0.006 0.000 1.191 130 M CA -0.265 55.039 55.300 0.007 0.000 1.101 130 M CB 1.778 34.383 32.600 0.008 0.000 1.592 130 M HN -0.098 nan 8.290 nan 0.000 0.461 131 E N 1.211 121.414 120.200 0.005 0.000 2.118 131 E HA -0.193 4.157 4.350 0.001 0.000 0.195 131 E C 0.952 177.554 176.600 0.004 0.000 0.992 131 E CA 1.180 57.582 56.400 0.004 0.000 0.804 131 E CB 0.422 30.124 29.700 0.003 0.000 0.741 131 E HN 0.525 nan 8.360 nan 0.000 0.458 132 Q N -0.331 119.472 119.800 0.004 0.000 2.482 132 Q HA 0.091 4.431 4.340 0.001 0.000 0.209 132 Q C 0.090 176.092 176.000 0.004 0.000 0.961 132 Q CA 0.251 56.057 55.803 0.004 0.000 0.945 132 Q CB 0.143 28.883 28.738 0.004 0.000 1.012 132 Q HN 0.149 nan 8.270 nan 0.000 0.515 133 A N 1.429 124.252 122.820 0.005 0.000 2.498 133 A HA 0.270 4.591 4.320 0.001 0.000 0.239 133 A C 0.491 178.077 177.584 0.004 0.000 1.068 133 A CA -0.382 51.658 52.037 0.006 0.000 0.766 133 A CB -0.014 18.990 19.000 0.007 0.000 1.003 133 A HN 0.315 nan 8.150 nan 0.000 0.497 134 M N 1.583 121.185 119.600 0.004 0.000 2.202 134 M HA 0.527 5.007 4.480 0.001 0.000 0.316 134 M C 0.588 176.889 176.300 0.001 0.000 1.138 134 M CA -0.002 55.299 55.300 0.003 0.000 1.151 134 M CB -0.279 32.323 32.600 0.003 0.000 1.422 134 M HN 0.685 nan 8.290 nan 0.000 0.471 135 T N -2.135 112.418 114.554 -0.001 0.000 2.882 135 T HA 0.421 4.772 4.350 0.001 0.000 0.287 135 T C -2.098 172.598 174.700 -0.006 0.000 1.014 135 T CA -1.512 60.585 62.100 -0.005 0.000 1.049 135 T CB 0.501 69.365 68.868 -0.007 0.000 1.001 135 T HN 0.536 nan 8.240 nan 0.000 0.525 136 P HA -0.080 nan 4.420 nan 0.000 0.216 136 P C 1.796 179.089 177.300 -0.012 0.000 1.150 136 P CA 0.962 64.052 63.100 -0.016 0.000 0.843 136 P CB -0.028 31.648 31.700 -0.040 0.000 0.787 137 S N -0.830 114.863 115.700 -0.012 0.000 2.355 137 S HA -0.164 4.306 4.470 0.001 0.000 0.222 137 S C 1.813 176.410 174.600 -0.005 0.000 1.031 137 S CA 1.146 59.343 58.200 -0.005 0.000 0.993 137 S CB -0.721 62.475 63.200 -0.006 0.000 0.859 137 S HN 0.293 nan 8.310 nan 0.000 0.453 138 E N 0.567 120.764 120.200 -0.006 0.000 2.058 138 E HA -0.216 4.134 4.350 0.001 0.000 0.194 138 E C 2.110 178.705 176.600 -0.008 0.000 0.997 138 E CA 1.287 57.684 56.400 -0.006 0.000 0.801 138 E CB -0.208 29.490 29.700 -0.003 0.000 0.746 138 E HN 0.434 nan 8.360 nan 0.000 0.450 139 M N 0.366 119.963 119.600 -0.006 0.000 2.067 139 M HA -0.197 4.284 4.480 0.001 0.000 0.260 139 M C 2.338 178.625 176.300 -0.023 0.000 1.069 139 M CA 1.773 57.070 55.300 -0.005 0.000 1.117 139 M CB -0.108 32.495 32.600 0.006 0.000 1.334 139 M HN 0.143 nan 8.290 nan 0.000 0.407 140 A N 0.804 123.607 122.820 -0.029 0.000 1.917 140 A HA -0.231 4.089 4.320 0.001 0.000 0.219 140 A C 1.788 179.316 177.584 -0.092 0.000 1.182 140 A CA 2.201 54.194 52.037 -0.073 0.000 0.633 140 A CB -1.092 17.897 19.000 -0.017 0.000 0.819 140 A HN 0.658 nan 8.150 nan 0.000 0.448 141 N N 0.251 118.923 118.700 -0.047 0.000 2.106 141 N HA -0.093 4.647 4.740 0.001 0.000 0.188 141 N C 1.889 177.370 175.510 -0.047 0.000 1.029 141 N CA 1.507 54.532 53.050 -0.043 0.000 0.848 141 N CB -0.535 37.941 38.487 -0.020 0.000 1.007 141 N HN 0.474 nan 8.380 nan 0.000 0.423 142 A N 0.876 123.675 122.820 -0.034 0.000 2.121 142 A HA 0.016 4.336 4.320 0.001 0.000 0.218 142 A C 2.133 179.699 177.584 -0.031 0.000 1.154 142 A CA 0.745 52.767 52.037 -0.025 0.000 0.679 142 A CB -0.394 18.599 19.000 -0.011 0.000 0.795 142 A HN 0.201 nan 8.150 nan 0.000 0.458 143 L N -1.800 119.391 121.223 -0.053 0.000 2.554 143 L HA 0.230 4.571 4.340 0.001 0.000 0.225 143 L C 1.636 178.430 176.870 -0.126 0.000 1.104 143 L CA 0.528 55.328 54.840 -0.067 0.000 0.866 143 L CB 0.004 42.024 42.059 -0.065 0.000 1.047 143 L HN 0.525 nan 8.230 nan 0.000 0.468 144 G N 0.204 108.925 108.800 -0.132 0.000 2.143 144 G HA2 -0.283 3.677 3.960 0.001 0.000 0.248 144 G HA3 -0.283 3.677 3.960 0.001 0.000 0.248 144 G C 0.858 175.607 174.900 -0.251 0.000 0.991 144 G CA 0.380 45.391 45.100 -0.148 0.000 0.689 144 G HN 0.286 nan 8.290 nan 0.000 0.522 145 L N -0.365 120.624 121.223 -0.391 0.000 2.083 145 L HA -0.058 4.282 4.340 0.001 0.000 0.209 145 L C 0.360 176.908 176.870 -0.536 0.000 1.083 145 L CA 1.869 56.222 54.840 -0.812 0.000 0.752 145 L CB -1.270 40.039 42.059 -1.249 0.000 0.899 145 L HN 0.192 nan 8.230 nan 0.000 0.433 146 P HA -0.161 nan 4.420 nan 0.000 0.219 146 P C 0.865 178.221 177.300 0.095 0.000 1.146 146 P CA 1.448 64.609 63.100 0.103 0.000 0.808 146 P CB 0.052 31.789 31.700 0.061 0.000 0.779 147 A N -1.371 121.445 122.820 -0.007 0.000 2.415 147 A HA 0.129 4.450 4.320 0.001 0.000 0.248 147 A C 0.441 178.028 177.584 0.005 0.000 1.299 147 A CA -0.057 51.985 52.037 0.008 0.000 0.899 147 A CB -0.636 18.352 19.000 -0.020 0.000 0.997 147 A HN 0.019 nan 8.150 nan 0.000 0.506 148 L N 1.612 122.840 121.223 0.008 0.000 2.361 148 L HA 0.257 4.598 4.340 0.001 0.000 0.278 148 L C -0.132 176.827 176.870 0.148 0.000 1.113 148 L CA 0.370 55.221 54.840 0.019 0.000 0.849 148 L CB 0.602 42.581 42.059 -0.134 0.000 1.155 148 L HN 0.439 nan 8.230 nan 0.000 0.452 149 K N 2.127 122.578 120.400 0.085 0.000 2.221 149 K HA 0.471 4.792 4.320 0.001 0.000 0.258 149 K C -0.070 176.577 176.600 0.078 0.000 0.944 149 K CA -0.639 55.699 56.287 0.085 0.000 0.823 149 K CB 1.152 33.682 32.500 0.050 0.000 1.113 149 K HN 0.390 nan 8.250 nan 0.000 0.431 150 D N 0.619 121.068 120.400 0.081 0.000 3.041 150 D HA -0.142 4.498 4.640 0.001 0.000 0.220 150 D C -0.799 175.555 176.300 0.089 0.000 1.157 150 D CA 0.797 54.837 54.000 0.067 0.000 0.876 150 D CB -0.261 40.565 40.800 0.042 0.000 1.107 150 D HN 0.543 nan 8.370 nan 0.000 0.422 151 R N 0.355 120.945 120.500 0.150 0.000 2.621 151 R HA 0.395 4.735 4.340 0.001 0.000 0.292 151 R C 0.152 176.612 176.300 0.266 0.000 0.969 151 R CA -0.574 55.654 56.100 0.212 0.000 0.887 151 R CB 1.501 31.958 30.300 0.262 0.000 1.180 151 R HN -0.037 nan 8.270 nan 0.000 0.450 152 K N 3.971 124.505 120.400 0.223 0.000 2.266 152 K HA 0.325 4.645 4.320 0.001 0.000 0.274 152 K C -0.149 176.692 176.600 0.402 0.000 1.090 152 K CA -0.437 55.973 56.287 0.205 0.000 0.925 152 K CB 1.013 33.591 32.500 0.129 0.000 1.225 152 K HN 0.514 nan 8.250 nan 0.000 0.458 153 W N 1.834 123.291 121.300 0.262 0.000 3.055 153 W HA 0.686 5.346 4.660 0.001 0.000 0.340 153 W C -1.225 175.254 176.519 -0.067 0.000 1.180 153 W CA -0.965 56.497 57.345 0.196 0.000 1.077 153 W CB 1.183 30.677 29.460 0.057 0.000 1.479 153 W HN 0.410 nan 8.180 nan 0.000 0.593 154 Q N 1.309 121.157 119.800 0.079 0.000 2.686 154 Q HA 0.499 4.840 4.340 0.001 0.000 0.266 154 Q C -2.390 173.525 176.000 -0.142 0.000 0.965 154 Q CA -0.472 55.058 55.803 -0.454 0.000 0.894 154 Q CB 2.164 29.933 28.738 -1.616 0.000 1.583 154 Q HN 0.667 nan 8.270 nan 0.000 0.405 155 I N 2.987 123.406 120.570 -0.252 0.000 2.509 155 I HA 0.768 4.939 4.170 0.001 0.000 0.293 155 I C -1.528 174.316 176.117 -0.455 0.000 1.020 155 I CA -0.844 60.386 61.300 -0.117 0.000 1.088 155 I CB 0.921 38.934 38.000 0.022 0.000 1.267 155 I HN 0.642 nan 8.210 nan 0.000 0.430 156 F N 5.472 125.371 119.950 -0.085 0.000 2.576 156 F HA 0.460 4.987 4.527 0.001 0.000 0.313 156 F C -0.558 175.153 175.800 -0.149 0.000 1.078 156 F CA -0.800 57.103 58.000 -0.161 0.000 0.921 156 F CB 1.920 40.753 39.000 -0.278 0.000 1.232 156 F HN 0.279 nan 8.300 nan 0.000 0.459 157 K N 0.506 120.942 120.400 0.059 0.000 2.205 157 K HA 0.717 5.037 4.320 0.001 0.000 0.279 157 K C -0.557 176.017 176.600 -0.043 0.000 1.027 157 K CA -0.554 55.737 56.287 0.007 0.000 0.932 157 K CB 1.382 33.884 32.500 0.002 0.000 1.032 157 K HN 0.731 nan 8.250 nan 0.000 0.466 158 T N -2.176 112.349 114.554 -0.048 0.000 2.883 158 T HA 0.409 4.760 4.350 0.001 0.000 0.296 158 T C -0.837 173.854 174.700 -0.013 0.000 1.117 158 T CA -0.962 61.094 62.100 -0.073 0.000 1.006 158 T CB 1.802 70.588 68.868 -0.137 0.000 1.191 158 T HN 0.478 nan 8.240 nan 0.000 0.508 159 S N -0.189 115.506 115.700 -0.009 0.000 2.461 159 S HA 0.577 5.047 4.470 0.001 0.000 0.216 159 S C 1.123 175.736 174.600 0.021 0.000 1.201 159 S CA -0.073 58.134 58.200 0.012 0.000 1.171 159 S CB 0.189 63.393 63.200 0.007 0.000 1.169 159 S HN 1.163 nan 8.310 nan 0.000 0.456 160 A N 3.281 126.125 122.820 0.040 0.000 1.908 160 A HA -0.064 4.256 4.320 0.001 0.000 0.218 160 A C 2.258 179.867 177.584 0.042 0.000 1.181 160 A CA 2.482 54.550 52.037 0.051 0.000 0.627 160 A CB -1.495 17.544 19.000 0.066 0.000 0.818 160 A HN 1.029 nan 8.150 nan 0.000 0.445 161 T N -1.832 112.743 114.554 0.035 0.000 2.708 161 T HA -0.114 4.237 4.350 0.001 0.000 0.266 161 T C 1.678 176.393 174.700 0.024 0.000 1.037 161 T CA 1.431 63.548 62.100 0.029 0.000 1.146 161 T CB -0.216 68.666 68.868 0.024 0.000 0.865 161 T HN 0.362 nan 8.240 nan 0.000 0.435 162 K N 1.179 121.590 120.400 0.019 0.000 2.400 162 K HA 0.237 4.557 4.320 0.001 0.000 0.194 162 K C 1.579 178.188 176.600 0.014 0.000 1.033 162 K CA 0.677 56.973 56.287 0.015 0.000 1.021 162 K CB -0.250 32.256 32.500 0.010 0.000 0.808 162 K HN 0.650 nan 8.250 nan 0.000 0.505 163 G N 2.931 111.741 108.800 0.017 0.000 2.256 163 G HA2 -0.239 3.721 3.960 0.001 0.000 0.272 163 G HA3 -0.239 3.721 3.960 0.001 0.000 0.272 163 G C 0.043 174.945 174.900 0.004 0.000 1.076 163 G CA 0.684 45.793 45.100 0.016 0.000 0.882 163 G HN 0.359 nan 8.290 nan 0.000 0.497 164 T N -3.448 111.102 114.554 -0.007 0.000 2.863 164 T HA 0.800 5.151 4.350 0.001 0.000 0.285 164 T C 1.369 176.040 174.700 -0.048 0.000 1.009 164 T CA 0.546 62.635 62.100 -0.018 0.000 0.989 164 T CB 2.137 70.999 68.868 -0.010 0.000 1.004 164 T HN 2.001 nan 8.240 nan 0.000 0.455 165 G N 1.310 110.073 108.800 -0.062 0.000 2.320 165 G HA2 -0.298 3.662 3.960 0.001 0.000 0.242 165 G HA3 -0.298 3.662 3.960 0.001 0.000 0.242 165 G C 0.902 175.661 174.900 -0.236 0.000 1.033 165 G CA 0.319 45.349 45.100 -0.116 0.000 0.620 165 G HN 0.749 nan 8.290 nan 0.000 0.517 166 L N 0.500 121.604 121.223 -0.198 0.000 2.012 166 L HA -0.048 4.292 4.340 0.001 0.000 0.210 166 L C 2.576 179.337 176.870 -0.182 0.000 1.073 166 L CA 1.996 56.699 54.840 -0.229 0.000 0.748 166 L CB -0.646 41.382 42.059 -0.053 0.000 0.891 166 L HN 0.196 nan 8.230 nan 0.000 0.431 167 D N 0.227 120.584 120.400 -0.072 0.000 2.123 167 D HA -0.196 4.444 4.640 0.001 0.000 0.196 167 D C 2.077 178.337 176.300 -0.066 0.000 0.992 167 D CA 1.420 55.428 54.000 0.014 0.000 0.833 167 D CB -0.047 40.786 40.800 0.055 0.000 0.954 167 D HN 0.368 nan 8.370 nan 0.000 0.455 168 E N 0.942 121.052 120.200 -0.150 0.000 2.077 168 E HA -0.092 4.258 4.350 0.001 0.000 0.193 168 E C 2.067 178.334 176.600 -0.556 0.000 0.989 168 E CA 1.121 57.399 56.400 -0.203 0.000 0.800 168 E CB -0.269 29.367 29.700 -0.106 0.000 0.746 168 E HN 0.240 nan 8.360 nan 0.000 0.452 169 A N 0.751 123.054 122.820 -0.862 0.000 1.877 169 A HA -0.182 4.138 4.320 0.001 0.000 0.216 169 A C 2.080 179.375 177.584 -0.483 0.000 1.186 169 A CA 1.481 52.787 52.037 -1.218 0.000 0.620 169 A CB -0.354 17.959 19.000 -1.145 0.000 0.822 169 A HN 0.123 nan 8.150 nan 0.000 0.443 170 M N -0.488 118.906 119.600 -0.343 0.000 2.213 170 M HA -0.085 4.396 4.480 0.001 0.000 0.263 170 M C 1.929 177.936 176.300 -0.489 0.000 1.062 170 M CA 1.101 56.144 55.300 -0.429 0.000 1.105 170 M CB -1.286 30.926 32.600 -0.646 0.000 1.385 170 M HN 0.409 nan 8.290 nan 0.000 0.417 171 E N -0.927 119.117 120.200 -0.260 0.000 2.031 171 E HA -0.236 4.114 4.350 0.001 0.000 0.193 171 E C 1.823 178.428 176.600 0.009 0.000 0.994 171 E CA 1.373 57.756 56.400 -0.028 0.000 0.800 171 E CB -0.444 29.310 29.700 0.090 0.000 0.752 171 E HN 0.691 nan 8.360 nan 0.000 0.447 172 W N 1.346 122.565 121.300 -0.134 0.000 2.363 172 W HA -0.202 4.458 4.660 0.001 0.000 0.296 172 W C 2.140 178.653 176.519 -0.010 0.000 1.212 172 W CA 1.429 58.770 57.345 -0.007 0.000 1.260 172 W CB -0.371 29.180 29.460 0.151 0.000 1.131 172 W HN 0.131 nan 8.180 nan 0.000 0.530 173 L N 0.417 121.683 121.223 0.071 0.000 1.994 173 L HA -0.163 4.177 4.340 0.001 0.000 0.208 173 L C 2.253 178.989 176.870 -0.222 0.000 1.071 173 L CA 2.276 57.061 54.840 -0.091 0.000 0.745 173 L CB -1.429 40.631 42.059 0.001 0.000 0.892 173 L HN -0.045 nan 8.230 nan 0.000 0.431 174 V N 0.135 119.944 119.914 -0.176 0.000 2.343 174 V HA -0.276 3.845 4.120 0.001 0.000 0.247 174 V C 2.588 178.640 176.094 -0.070 0.000 1.051 174 V CA 2.098 64.367 62.300 -0.053 0.000 1.036 174 V CB -0.744 31.097 31.823 0.029 0.000 0.654 174 V HN 0.522 nan 8.190 nan 0.000 0.451 175 E N -0.090 120.031 120.200 -0.132 0.000 2.072 175 E HA -0.172 4.178 4.350 0.001 0.000 0.191 175 E C 2.284 178.737 176.600 -0.245 0.000 0.985 175 E CA 1.753 58.066 56.400 -0.146 0.000 0.801 175 E CB -0.311 29.311 29.700 -0.132 0.000 0.750 175 E HN 0.599 nan 8.360 nan 0.000 0.452 176 T N 1.928 116.206 114.554 -0.460 0.000 2.788 176 T HA -0.134 4.216 4.350 0.001 0.000 0.268 176 T C 1.930 176.466 174.700 -0.273 0.000 1.044 176 T CA 1.267 63.059 62.100 -0.514 0.000 1.139 176 T CB -0.134 68.136 68.868 -0.997 0.000 0.867 176 T HN 0.124 nan 8.240 nan 0.000 0.454 177 L N -0.378 120.730 121.223 -0.191 0.000 2.307 177 L HA 0.424 4.765 4.340 0.001 0.000 0.211 177 L C 1.907 178.748 176.870 -0.049 0.000 1.099 177 L CA 1.041 55.830 54.840 -0.085 0.000 0.816 177 L CB -0.695 41.349 42.059 -0.023 0.000 0.952 177 L HN -0.093 nan 8.230 nan 0.000 0.455 178 K N 0.481 120.852 120.400 -0.048 0.000 2.209 178 K HA -0.063 4.257 4.320 0.001 0.000 0.204 178 K C 1.787 178.365 176.600 -0.037 0.000 1.048 178 K CA 1.287 57.558 56.287 -0.026 0.000 0.940 178 K CB -0.057 32.433 32.500 -0.017 0.000 0.729 178 K HN 0.493 nan 8.250 nan 0.000 0.451 179 S N 0.397 116.062 115.700 -0.059 0.000 2.315 179 S HA -0.061 4.410 4.470 0.001 0.000 0.196 179 S C 0.474 175.050 174.600 -0.041 0.000 1.045 179 S CA 0.149 58.317 58.200 -0.052 0.000 1.055 179 S CB -0.233 62.924 63.200 -0.072 0.000 0.963 179 S HN 0.403 nan 8.310 nan 0.000 0.439 180 R N 0.000 120.471 120.500 -0.048 0.000 2.786 180 R HA 0.000 4.340 4.340 0.001 0.000 0.208 180 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 180 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535