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 1yau_1_M DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.743 174.700 0.071 0.000 1.109 1 T CA 0.000 62.137 62.100 0.062 0.000 1.349 1 T CB 0.000 68.905 68.868 0.061 0.000 0.612 2 T N 2.406 116.995 114.554 0.058 0.000 2.879 2 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 2 T C -0.346 174.375 174.700 0.036 0.000 0.993 2 T CA -0.802 61.333 62.100 0.057 0.000 0.975 2 T CB 1.633 70.537 68.868 0.061 0.000 0.981 2 T HN 0.862 nan 8.240 nan 0.000 0.439 3 T N -0.352 114.222 114.554 0.033 0.000 2.906 3 T HA 0.849 5.199 4.350 -0.000 0.000 0.295 3 T C -1.092 173.604 174.700 -0.007 0.000 1.061 3 T CA -0.833 61.279 62.100 0.020 0.000 1.000 3 T CB 1.976 70.868 68.868 0.041 0.000 1.103 3 T HN 0.538 nan 8.240 nan 0.000 0.486 4 V N 0.690 120.593 119.914 -0.020 0.000 2.971 4 V HA 0.918 5.038 4.120 -0.000 0.000 0.309 4 V C -0.396 175.688 176.094 -0.018 0.000 1.130 4 V CA -0.046 62.223 62.300 -0.052 0.000 0.964 4 V CB 2.041 33.804 31.823 -0.100 0.000 1.029 4 V HN 1.496 nan 8.190 nan 0.000 0.427 5 G N 5.612 114.405 108.800 -0.011 0.000 2.666 5 G HA2 0.700 4.660 3.960 -0.000 0.000 0.303 5 G HA3 0.700 4.660 3.960 -0.000 0.000 0.303 5 G C -1.205 173.709 174.900 0.023 0.000 1.412 5 G CA -0.427 44.684 45.100 0.020 0.000 0.979 5 G HN 1.315 nan 8.290 nan 0.000 0.507 6 I N 0.440 121.030 120.570 0.035 0.000 2.608 6 I HA 0.818 4.988 4.170 -0.000 0.000 0.295 6 I C -0.089 176.083 176.117 0.091 0.000 1.049 6 I CA -0.860 60.484 61.300 0.072 0.000 1.063 6 I CB 2.730 40.792 38.000 0.103 0.000 1.248 6 I HN 0.475 nan 8.210 nan 0.000 0.424 7 T N 4.615 119.232 114.554 0.104 0.000 2.875 7 T HA 0.701 5.051 4.350 -0.000 0.000 0.284 7 T C -0.261 174.542 174.700 0.171 0.000 0.995 7 T CA -0.602 61.552 62.100 0.090 0.000 1.060 7 T CB 1.635 70.516 68.868 0.021 0.000 0.967 7 T HN 0.640 nan 8.240 nan 0.000 0.476 8 L N 1.875 123.155 121.223 0.094 0.000 2.216 8 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 8 L C 2.049 178.932 176.870 0.021 0.000 1.036 8 L CA -1.465 53.415 54.840 0.066 0.000 0.914 8 L CB 1.498 43.577 42.059 0.033 0.000 1.501 8 L HN 0.813 nan 8.230 nan 0.000 0.485 9 K N -0.494 119.906 120.400 0.000 0.000 2.032 9 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 9 K C -0.255 176.331 176.600 -0.025 0.000 1.048 9 K CA 1.770 58.049 56.287 -0.014 0.000 0.927 9 K CB -0.025 32.464 32.500 -0.018 0.000 0.712 9 K HN 0.509 nan 8.250 nan 0.000 0.441 10 D N 0.599 120.986 120.400 -0.020 0.000 2.908 10 D HA 0.373 5.013 4.640 -0.000 0.000 0.361 10 D C -0.983 175.309 176.300 -0.013 0.000 1.416 10 D CA -0.061 53.923 54.000 -0.026 0.000 0.796 10 D CB 1.302 42.087 40.800 -0.025 0.000 1.185 10 D HN 0.377 nan 8.370 nan 0.000 0.451 11 A N -0.143 122.674 122.820 -0.006 0.000 2.594 11 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 11 A C -1.196 176.399 177.584 0.018 0.000 1.071 11 A CA -0.561 51.482 52.037 0.009 0.000 0.685 11 A CB 1.842 20.845 19.000 0.006 0.000 1.285 11 A HN -0.042 nan 8.150 nan 0.000 0.405 12 V N 1.678 121.609 119.914 0.028 0.000 2.604 12 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 12 V C -0.660 175.443 176.094 0.015 0.000 1.043 12 V CA -0.245 62.077 62.300 0.037 0.000 0.888 12 V CB 1.556 33.419 31.823 0.066 0.000 0.995 12 V HN 0.700 nan 8.190 nan 0.000 0.429 13 I N 5.144 125.723 120.570 0.015 0.000 2.433 13 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 13 I C -0.307 175.805 176.117 -0.008 0.000 1.001 13 I CA -0.292 60.999 61.300 -0.014 0.000 1.119 13 I CB 1.781 39.774 38.000 -0.012 0.000 1.289 13 I HN 0.389 nan 8.210 nan 0.000 0.438 14 M N 5.147 124.729 119.600 -0.030 0.000 2.457 14 M HA 0.842 5.322 4.480 -0.000 0.000 0.300 14 M C -0.910 175.374 176.300 -0.027 0.000 1.141 14 M CA -0.605 54.691 55.300 -0.006 0.000 0.901 14 M CB 2.594 35.214 32.600 0.034 0.000 1.687 14 M HN 0.709 nan 8.290 nan 0.000 0.449 15 A N 1.265 124.077 122.820 -0.014 0.000 2.605 15 A HA 0.890 5.210 4.320 -0.000 0.000 0.294 15 A C -0.785 176.791 177.584 -0.012 0.000 1.062 15 A CA -0.588 51.435 52.037 -0.024 0.000 0.682 15 A CB 1.815 20.795 19.000 -0.034 0.000 1.278 15 A HN 0.839 nan 8.150 nan 0.000 0.410 16 T N -1.342 113.202 114.554 -0.017 0.000 2.841 16 T HA 0.765 5.115 4.350 -0.000 0.000 0.296 16 T C -0.193 174.499 174.700 -0.013 0.000 1.166 16 T CA -0.221 61.875 62.100 -0.007 0.000 1.007 16 T CB 1.526 70.391 68.868 -0.004 0.000 1.253 16 T HN 1.081 nan 8.240 nan 0.000 0.511 17 E N 0.801 120.999 120.200 -0.002 0.000 3.262 17 E HA 0.611 4.961 4.350 -0.000 0.000 0.257 17 E C 0.416 177.015 176.600 -0.002 0.000 1.195 17 E CA -0.909 55.489 56.400 -0.004 0.000 1.160 17 E CB 0.579 30.280 29.700 0.001 0.000 1.416 17 E HN 0.615 nan 8.360 nan 0.000 0.630 18 R N -1.114 119.389 120.500 0.005 0.000 2.519 18 R HA 0.227 4.567 4.340 -0.000 0.000 0.375 18 R C -0.097 176.220 176.300 0.027 0.000 0.926 18 R CA -0.360 55.745 56.100 0.007 0.000 1.166 18 R CB 0.542 30.840 30.300 -0.004 0.000 1.626 18 R HN 0.391 nan 8.270 nan 0.000 0.529 19 R N 1.718 122.237 120.500 0.031 0.000 2.389 19 R HA 0.262 4.602 4.340 -0.000 0.000 0.295 19 R C -0.727 175.603 176.300 0.051 0.000 1.075 19 R CA 0.012 56.137 56.100 0.041 0.000 1.005 19 R CB 0.870 31.190 30.300 0.033 0.000 0.987 19 R HN -0.207 nan 8.270 nan 0.000 0.452 20 V N 4.921 124.875 119.914 0.066 0.000 2.378 20 V HA 0.308 4.428 4.120 -0.000 0.000 0.288 20 V C -0.088 176.020 176.094 0.023 0.000 1.016 20 V CA -0.681 61.661 62.300 0.071 0.000 0.840 20 V CB 1.426 33.337 31.823 0.146 0.000 0.994 20 V HN 0.999 nan 8.190 nan 0.000 0.431 21 T N 2.249 116.812 114.554 0.016 0.000 2.912 21 T HA 0.664 5.014 4.350 -0.000 0.000 0.288 21 T C -0.354 174.335 174.700 -0.019 0.000 1.030 21 T CA -0.723 61.374 62.100 -0.004 0.000 1.020 21 T CB 2.078 70.970 68.868 0.039 0.000 1.056 21 T HN 0.522 nan 8.240 nan 0.000 0.480 22 M N 2.800 122.373 119.600 -0.045 0.000 2.055 22 M HA 0.294 4.774 4.480 -0.000 0.000 0.346 22 M C 0.214 176.564 176.300 0.083 0.000 1.074 22 M CA 0.157 55.456 55.300 -0.002 0.000 1.009 22 M CB -0.611 31.954 32.600 -0.058 0.000 1.423 22 M HN 1.114 nan 8.290 nan 0.000 0.410 23 E N 2.242 122.483 120.200 0.068 0.000 3.296 23 E HA -0.396 3.954 4.350 -0.000 0.000 0.422 23 E C 0.437 177.091 176.600 0.089 0.000 1.557 23 E CA 2.855 59.300 56.400 0.076 0.000 1.302 23 E CB -0.783 28.963 29.700 0.076 0.000 1.497 23 E HN 1.013 nan 8.360 nan 0.000 0.467 24 N N 0.223 118.986 118.700 0.105 0.000 2.422 24 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 24 N C 0.301 175.909 175.510 0.163 0.000 1.080 24 N CA 0.122 53.230 53.050 0.096 0.000 0.893 24 N CB 0.140 38.661 38.487 0.056 0.000 0.973 24 N HN 0.119 nan 8.380 nan 0.000 0.456 25 F N 2.441 122.386 119.950 -0.009 0.000 2.438 25 F HA 0.380 4.907 4.527 -0.000 0.000 0.360 25 F C -0.288 175.493 175.800 -0.030 0.000 1.118 25 F CA -2.250 55.737 58.000 -0.022 0.000 1.164 25 F CB 0.015 39.000 39.000 -0.024 0.000 1.131 25 F HN -0.059 nan 8.300 nan 0.000 0.527 26 I N 8.782 129.602 120.570 0.417 0.000 2.260 26 I HA 0.013 4.183 4.170 -0.000 0.000 0.297 26 I C 1.242 177.337 176.117 -0.036 0.000 1.143 26 I CA 0.093 61.467 61.300 0.123 0.000 1.271 26 I CB 0.542 38.604 38.000 0.104 0.000 1.461 26 I HN 0.700 nan 8.210 nan 0.000 0.530 27 M N 4.092 123.468 119.600 -0.374 0.000 2.156 27 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 27 M C 0.290 176.148 176.300 -0.737 0.000 1.067 27 M CA 1.452 56.314 55.300 -0.730 0.000 1.131 27 M CB 0.057 32.151 32.600 -0.843 0.000 1.368 27 M HN 0.464 nan 8.290 nan 0.000 0.416 28 H N -0.517 118.511 119.070 -0.070 0.000 2.759 28 H HA 0.281 4.837 4.556 -0.000 0.000 0.354 28 H C -0.233 175.088 175.328 -0.011 0.000 1.074 28 H CA -0.451 55.578 56.048 -0.032 0.000 1.226 28 H CB 1.153 30.894 29.762 -0.035 0.000 1.648 28 H HN 0.114 nan 8.280 nan 0.000 0.529 29 K N 0.911 121.375 120.400 0.105 0.000 2.314 29 K HA 0.088 4.407 4.320 -0.000 0.000 0.198 29 K C 0.110 176.741 176.600 0.053 0.000 1.045 29 K CA 0.449 56.773 56.287 0.063 0.000 0.988 29 K CB 0.597 33.123 32.500 0.044 0.000 0.783 29 K HN 0.301 nan 8.250 nan 0.000 0.484 30 N N 1.418 120.154 118.700 0.060 0.000 2.696 30 N HA 0.117 4.857 4.740 -0.000 0.000 0.308 30 N C -0.333 175.181 175.510 0.007 0.000 1.915 30 N CA -0.085 52.980 53.050 0.024 0.000 0.906 30 N CB 1.409 39.903 38.487 0.012 0.000 1.284 30 N HN 0.109 nan 8.380 nan 0.000 0.488 31 G N 0.439 109.248 108.800 0.015 0.000 2.651 31 G HA2 0.212 4.172 3.960 -0.000 0.000 0.260 31 G HA3 0.212 4.172 3.960 -0.000 0.000 0.260 31 G C -0.171 174.712 174.900 -0.029 0.000 1.216 31 G CA -0.205 44.888 45.100 -0.013 0.000 0.913 31 G HN 0.228 nan 8.290 nan 0.000 0.535 32 K N -0.520 119.862 120.400 -0.030 0.000 2.376 32 K HA 0.435 4.755 4.320 -0.000 0.000 0.257 32 K C 0.028 176.551 176.600 -0.129 0.000 0.939 32 K CA -0.675 55.528 56.287 -0.140 0.000 0.809 32 K CB 1.073 33.443 32.500 -0.217 0.000 1.121 32 K HN 0.382 nan 8.250 nan 0.000 0.425 33 K N 3.560 123.849 120.400 -0.184 0.000 2.477 33 K HA 0.165 4.485 4.320 -0.000 0.000 0.208 33 K C -0.707 175.876 176.600 -0.027 0.000 1.117 33 K CA -0.361 55.931 56.287 0.009 0.000 1.039 33 K CB 0.641 33.166 32.500 0.041 0.000 0.937 33 K HN 0.324 nan 8.250 nan 0.000 0.570 34 L N 0.618 121.615 121.223 -0.376 0.000 2.409 34 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 34 L C -1.745 174.837 176.870 -0.480 0.000 0.980 34 L CA -0.546 54.178 54.840 -0.194 0.000 0.826 34 L CB 1.014 43.021 42.059 -0.086 0.000 1.268 34 L HN -0.110 nan 8.230 nan 0.000 0.407 35 F N 2.306 122.301 119.950 0.075 0.000 2.591 35 F HA 0.456 4.983 4.527 -0.000 0.000 0.309 35 F C -0.183 175.499 175.800 -0.196 0.000 1.098 35 F CA -0.548 57.433 58.000 -0.032 0.000 0.937 35 F CB 1.995 40.961 39.000 -0.056 0.000 1.250 35 F HN 0.470 nan 8.300 nan 0.000 0.447 36 Q N 3.330 122.916 119.800 -0.357 0.000 2.296 36 Q HA 0.381 4.721 4.340 -0.000 0.000 0.262 36 Q C 0.375 176.220 176.000 -0.259 0.000 0.981 36 Q CA -0.003 55.344 55.803 -0.759 0.000 0.905 36 Q CB 0.829 28.937 28.738 -1.051 0.000 1.186 36 Q HN 0.840 nan 8.270 nan 0.000 0.399 37 I N -0.480 119.979 120.570 -0.186 0.000 4.227 37 I HA 0.525 4.695 4.170 -0.000 0.000 0.334 37 I C -0.142 175.925 176.117 -0.083 0.000 1.341 37 I CA -0.293 60.949 61.300 -0.096 0.000 1.123 37 I CB 0.744 38.711 38.000 -0.055 0.000 1.097 37 I HN 0.382 nan 8.210 nan 0.000 0.399 38 D N -0.172 120.169 120.400 -0.099 0.000 2.692 38 D HA 0.248 4.888 4.640 -0.000 0.000 0.303 38 D C 0.697 176.937 176.300 -0.100 0.000 1.278 38 D CA -0.009 53.953 54.000 -0.062 0.000 0.852 38 D CB 1.739 42.536 40.800 -0.006 0.000 1.375 38 D HN -0.127 nan 8.370 nan 0.000 0.453 39 T N -0.181 114.299 114.554 -0.122 0.000 2.665 39 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 39 T C 0.867 175.299 174.700 -0.447 0.000 1.035 39 T CA 1.622 63.520 62.100 -0.337 0.000 1.151 39 T CB -0.305 68.274 68.868 -0.482 0.000 0.862 39 T HN 0.396 nan 8.240 nan 0.000 0.438 40 Y N 1.051 121.408 120.300 0.095 0.000 2.716 40 Y HA 0.396 4.946 4.550 -0.000 0.000 0.260 40 Y C 0.201 176.191 175.900 0.149 0.000 1.141 40 Y CA -0.755 57.423 58.100 0.131 0.000 1.168 40 Y CB 0.154 38.675 38.460 0.102 0.000 1.189 40 Y HN -0.004 nan 8.280 nan 0.000 0.549 41 T N -0.017 114.659 114.554 0.204 0.000 2.848 41 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 41 T C 0.221 175.014 174.700 0.156 0.000 0.995 41 T CA -0.797 61.408 62.100 0.175 0.000 0.970 41 T CB 1.850 70.775 68.868 0.095 0.000 0.976 41 T HN 0.366 nan 8.240 nan 0.000 0.441 42 G N 1.560 110.507 108.800 0.244 0.000 2.533 42 G HA2 0.764 4.724 3.960 -0.000 0.000 0.304 42 G HA3 0.764 4.724 3.960 -0.000 0.000 0.304 42 G C -1.484 173.533 174.900 0.196 0.000 1.263 42 G CA -0.763 44.505 45.100 0.279 0.000 0.964 42 G HN 0.690 nan 8.290 nan 0.000 0.479 43 M N 1.521 121.238 119.600 0.194 0.000 2.326 43 M HA 0.468 4.948 4.480 -0.000 0.000 0.292 43 M C -0.217 176.211 176.300 0.213 0.000 1.081 43 M CA -0.637 54.762 55.300 0.165 0.000 0.919 43 M CB 2.421 35.083 32.600 0.103 0.000 1.634 43 M HN 0.734 nan 8.290 nan 0.000 0.451 44 T N 2.475 117.127 114.554 0.164 0.000 2.945 44 T HA 0.812 5.162 4.350 -0.000 0.000 0.286 44 T C -0.357 174.428 174.700 0.141 0.000 1.025 44 T CA -0.822 61.375 62.100 0.162 0.000 1.039 44 T CB 1.242 70.174 68.868 0.107 0.000 1.068 44 T HN 0.670 nan 8.240 nan 0.000 0.497 45 I N -0.631 120.033 120.570 0.157 0.000 2.569 45 I HA 0.906 5.076 4.170 -0.000 0.000 0.296 45 I C -0.614 175.558 176.117 0.092 0.000 1.028 45 I CA -1.487 59.881 61.300 0.114 0.000 1.082 45 I CB 1.744 39.820 38.000 0.126 0.000 1.264 45 I HN 0.962 nan 8.210 nan 0.000 0.429 46 A N 3.797 126.659 122.820 0.070 0.000 2.498 46 A HA 1.019 5.339 4.320 -0.000 0.000 0.298 46 A C 0.069 177.685 177.584 0.054 0.000 1.075 46 A CA -0.090 51.985 52.037 0.064 0.000 0.714 46 A CB 1.196 20.235 19.000 0.065 0.000 1.299 46 A HN 2.005 nan 8.150 nan 0.000 0.407 47 G N -0.690 108.141 108.800 0.051 0.000 2.418 47 G HA2 0.284 4.244 3.960 -0.000 0.000 0.206 47 G HA3 0.284 4.244 3.960 -0.000 0.000 0.206 47 G C -0.660 174.264 174.900 0.040 0.000 1.202 47 G CA -0.162 44.965 45.100 0.045 0.000 1.061 47 G HN 1.969 nan 8.290 nan 0.000 0.563 48 L N 1.259 122.504 121.223 0.037 0.000 2.433 48 L HA 0.484 4.824 4.340 -0.000 0.000 0.275 48 L C 1.851 178.735 176.870 0.024 0.000 1.128 48 L CA 0.537 55.395 54.840 0.029 0.000 0.875 48 L CB 1.241 43.315 42.059 0.025 0.000 1.171 48 L HN 0.710 nan 8.230 nan 0.000 0.463 49 V N 5.185 125.111 119.914 0.020 0.000 2.332 49 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 49 V C 2.172 178.260 176.094 -0.009 0.000 1.055 49 V CA 2.204 64.512 62.300 0.013 0.000 1.038 49 V CB -1.408 30.426 31.823 0.018 0.000 0.651 49 V HN 1.039 nan 8.190 nan 0.000 0.450 50 G N -0.497 108.297 108.800 -0.009 0.000 2.422 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 50 G C 1.242 176.125 174.900 -0.028 0.000 1.146 50 G CA 1.031 46.116 45.100 -0.025 0.000 0.769 50 G HN 0.498 nan 8.290 nan 0.000 0.547 51 D N 0.912 121.318 120.400 0.010 0.000 2.097 51 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 51 D C 2.839 179.137 176.300 -0.003 0.000 0.984 51 D CA 1.227 55.273 54.000 0.076 0.000 0.826 51 D CB -0.476 40.409 40.800 0.142 0.000 0.973 51 D HN 0.281 nan 8.370 nan 0.000 0.460 52 A N 0.585 123.384 122.820 -0.035 0.000 1.933 52 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 52 A C 2.100 179.569 177.584 -0.192 0.000 1.175 52 A CA 1.413 53.394 52.037 -0.093 0.000 0.628 52 A CB -0.524 18.456 19.000 -0.034 0.000 0.814 52 A HN 0.225 nan 8.150 nan 0.000 0.444 53 Q N -0.709 118.987 119.800 -0.175 0.000 2.083 53 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 53 Q C 2.140 177.967 176.000 -0.289 0.000 0.969 53 Q CA 1.306 56.964 55.803 -0.242 0.000 0.838 53 Q CB -0.274 28.375 28.738 -0.149 0.000 0.900 53 Q HN 0.467 nan 8.270 nan 0.000 0.436 54 V N 1.421 121.165 119.914 -0.282 0.000 2.287 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 54 V C 2.212 177.905 176.094 -0.668 0.000 1.053 54 V CA 1.674 63.692 62.300 -0.469 0.000 1.027 54 V CB -0.504 31.075 31.823 -0.407 0.000 0.646 54 V HN 0.356 nan 8.190 nan 0.000 0.447 55 L N -0.722 120.195 121.223 -0.510 0.000 2.046 55 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 55 L C 2.473 179.172 176.870 -0.285 0.000 1.077 55 L CA 1.224 55.803 54.840 -0.435 0.000 0.747 55 L CB -0.692 41.125 42.059 -0.403 0.000 0.896 55 L HN 0.201 nan 8.230 nan 0.000 0.432 56 V N -0.183 119.530 119.914 -0.335 0.000 2.287 56 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 56 V C 2.648 178.591 176.094 -0.251 0.000 1.053 56 V CA 1.828 63.906 62.300 -0.369 0.000 1.027 56 V CB -0.646 30.731 31.823 -0.743 0.000 0.646 56 V HN 0.411 nan 8.190 nan 0.000 0.447 57 R N -1.268 119.093 120.500 -0.232 0.000 2.083 57 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 57 R C 2.359 178.695 176.300 0.060 0.000 1.137 57 R CA 2.046 58.090 56.100 -0.093 0.000 0.951 57 R CB -0.488 29.766 30.300 -0.078 0.000 0.851 57 R HN 0.588 nan 8.270 nan 0.000 0.434 58 Y N -0.404 119.823 120.300 -0.121 0.000 2.224 58 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 58 Y C 2.568 178.407 175.900 -0.102 0.000 1.146 58 Y CA 0.186 58.225 58.100 -0.101 0.000 1.182 58 Y CB 0.069 38.457 38.460 -0.120 0.000 0.983 58 Y HN 0.064 nan 8.280 nan 0.000 0.524 59 M N 0.079 119.707 119.600 0.045 0.000 2.193 59 M HA -0.145 4.334 4.480 -0.000 0.000 0.265 59 M C 1.911 178.193 176.300 -0.030 0.000 1.071 59 M CA 1.419 56.706 55.300 -0.023 0.000 1.140 59 M CB -0.845 31.718 32.600 -0.061 0.000 1.369 59 M HN 0.140 nan 8.290 nan 0.000 0.423 60 K N 0.466 120.843 120.400 -0.040 0.000 2.034 60 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 60 K C 2.100 178.691 176.600 -0.016 0.000 1.051 60 K CA 1.932 58.197 56.287 -0.037 0.000 0.931 60 K CB -0.384 32.088 32.500 -0.046 0.000 0.715 60 K HN 0.301 nan 8.250 nan 0.000 0.446 61 A N 1.423 124.242 122.820 -0.001 0.000 1.858 61 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 61 A C 2.136 179.719 177.584 -0.002 0.000 1.190 61 A CA 2.006 54.043 52.037 0.001 0.000 0.617 61 A CB -0.568 18.435 19.000 0.005 0.000 0.827 61 A HN 0.350 nan 8.150 nan 0.000 0.443 62 E N 0.298 120.493 120.200 -0.009 0.000 2.110 62 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 62 E C 1.797 178.416 176.600 0.032 0.000 0.988 62 E CA 1.259 57.658 56.400 -0.002 0.000 0.804 62 E CB -0.391 29.292 29.700 -0.029 0.000 0.745 62 E HN 0.599 nan 8.360 nan 0.000 0.458 63 L N 0.032 121.259 121.223 0.007 0.000 2.179 63 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 63 L C 2.604 179.509 176.870 0.058 0.000 1.096 63 L CA 1.382 56.230 54.840 0.013 0.000 0.779 63 L CB -0.498 41.543 42.059 -0.030 0.000 0.922 63 L HN 0.265 nan 8.230 nan 0.000 0.443 64 E N 0.718 120.938 120.200 0.032 0.000 2.051 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 64 E C 2.229 178.858 176.600 0.048 0.000 0.991 64 E CA 1.009 57.428 56.400 0.032 0.000 0.799 64 E CB 0.045 29.751 29.700 0.009 0.000 0.748 64 E HN 0.202 nan 8.360 nan 0.000 0.449 65 L N 0.470 121.721 121.223 0.047 0.000 1.970 65 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 65 L C 2.239 179.152 176.870 0.072 0.000 1.071 65 L CA 2.105 56.970 54.840 0.042 0.000 0.751 65 L CB -1.187 40.890 42.059 0.030 0.000 0.889 65 L HN 0.313 nan 8.230 nan 0.000 0.432 66 Y N 1.001 121.289 120.300 -0.020 0.000 2.151 66 Y HA -0.336 4.214 4.550 -0.000 0.000 0.284 66 Y C 2.796 178.692 175.900 -0.006 0.000 1.166 66 Y CA 2.633 60.724 58.100 -0.016 0.000 1.163 66 Y CB -0.242 38.208 38.460 -0.018 0.000 0.974 66 Y HN 0.399 nan 8.280 nan 0.000 0.511 67 R N -0.259 120.368 120.500 0.212 0.000 2.193 67 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 67 R C 1.769 178.090 176.300 0.035 0.000 1.055 67 R CA 1.425 57.605 56.100 0.134 0.000 0.995 67 R CB -0.687 29.701 30.300 0.146 0.000 0.893 67 R HN 0.420 nan 8.270 nan 0.000 0.459 68 L N 0.821 122.054 121.223 0.016 0.000 2.056 68 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 68 L C 2.630 179.474 176.870 -0.043 0.000 1.078 68 L CA 1.464 56.299 54.840 -0.009 0.000 0.749 68 L CB -0.500 41.556 42.059 -0.006 0.000 0.901 68 L HN 0.245 nan 8.230 nan 0.000 0.433 69 Q N -0.272 119.482 119.800 -0.078 0.000 2.084 69 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 69 Q C 2.206 178.102 176.000 -0.173 0.000 0.978 69 Q CA 1.474 57.198 55.803 -0.131 0.000 0.844 69 Q CB 0.040 28.670 28.738 -0.179 0.000 0.898 69 Q HN 0.243 nan 8.270 nan 0.000 0.426 70 R N -0.470 119.891 120.500 -0.232 0.000 2.265 70 R HA 0.189 4.529 4.340 -0.000 0.000 0.194 70 R C 0.224 176.473 176.300 -0.086 0.000 0.931 70 R CA 0.187 56.148 56.100 -0.233 0.000 1.032 70 R CB 0.378 30.420 30.300 -0.430 0.000 0.980 70 R HN 0.124 nan 8.270 nan 0.000 0.497 71 R N -1.118 119.357 120.500 -0.041 0.000 4.016 71 R HA -0.151 4.188 4.340 -0.000 0.000 0.385 71 R C -0.401 175.921 176.300 0.037 0.000 1.158 71 R CA 1.159 57.261 56.100 0.003 0.000 1.117 71 R CB -2.552 27.745 30.300 -0.004 0.000 1.635 71 R HN 0.232 nan 8.270 nan 0.000 0.560 72 V N -3.115 116.835 119.914 0.061 0.000 3.102 72 V HA 0.507 4.627 4.120 -0.000 0.000 0.312 72 V C 0.170 176.379 176.094 0.192 0.000 1.135 72 V CA -1.357 61.013 62.300 0.116 0.000 1.022 72 V CB 2.138 34.027 31.823 0.111 0.000 1.056 72 V HN 0.068 nan 8.190 nan 0.000 0.436 73 N N 1.511 120.325 118.700 0.191 0.000 2.508 73 N HA 0.361 5.101 4.740 -0.000 0.000 0.264 73 N C -0.133 175.482 175.510 0.175 0.000 1.216 73 N CA -0.221 52.946 53.050 0.195 0.000 0.943 73 N CB 0.597 39.207 38.487 0.205 0.000 1.113 73 N HN 0.918 nan 8.380 nan 0.000 0.447 74 M N 2.891 122.514 119.600 0.037 0.000 2.269 74 M HA 0.115 4.595 4.480 -0.000 0.000 0.350 74 M C -2.170 174.060 176.300 -0.117 0.000 1.429 74 M CA -1.090 54.033 55.300 -0.295 0.000 1.063 74 M CB 0.465 32.667 32.600 -0.663 0.000 1.841 74 M HN 0.328 nan 8.290 nan 0.000 0.455 75 P HA -0.069 nan 4.420 nan 0.000 0.266 75 P C 0.614 177.857 177.300 -0.095 0.000 1.193 75 P CA -0.218 62.858 63.100 -0.040 0.000 0.770 75 P CB 0.301 31.979 31.700 -0.036 0.000 0.836 76 I N 1.619 122.166 120.570 -0.038 0.000 2.286 76 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 76 I C 1.980 177.924 176.117 -0.288 0.000 1.115 76 I CA 1.686 62.957 61.300 -0.049 0.000 1.392 76 I CB -1.396 36.718 38.000 0.190 0.000 1.065 76 I HN 0.550 nan 8.210 nan 0.000 0.418 77 E N 1.083 121.079 120.200 -0.340 0.000 2.204 77 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 77 E C 2.265 178.590 176.600 -0.459 0.000 0.990 77 E CA 1.170 57.239 56.400 -0.551 0.000 0.821 77 E CB 0.123 29.685 29.700 -0.229 0.000 0.750 77 E HN 0.480 nan 8.360 nan 0.000 0.477 78 A N 0.101 122.739 122.820 -0.304 0.000 1.968 78 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 78 A C 2.285 179.693 177.584 -0.294 0.000 1.169 78 A CA 0.861 52.738 52.037 -0.267 0.000 0.638 78 A CB -0.249 18.601 19.000 -0.249 0.000 0.812 78 A HN 0.192 nan 8.150 nan 0.000 0.446 79 V N -0.076 119.657 119.914 -0.301 0.000 2.358 79 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 79 V C 3.030 178.966 176.094 -0.263 0.000 1.047 79 V CA 1.886 64.036 62.300 -0.251 0.000 1.035 79 V CB -1.201 30.513 31.823 -0.181 0.000 0.658 79 V HN 0.584 nan 8.190 nan 0.000 0.452 80 A N -0.157 122.420 122.820 -0.405 0.000 1.898 80 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 80 A C 2.402 179.798 177.584 -0.313 0.000 1.181 80 A CA 2.398 54.166 52.037 -0.448 0.000 0.620 80 A CB -0.939 17.453 19.000 -1.013 0.000 0.819 80 A HN 0.499 nan 8.150 nan 0.000 0.442 81 T N 0.189 114.558 114.554 -0.309 0.000 2.708 81 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 81 T C 1.842 176.460 174.700 -0.138 0.000 1.037 81 T CA 1.488 63.474 62.100 -0.191 0.000 1.146 81 T CB -0.396 68.369 68.868 -0.172 0.000 0.865 81 T HN 0.304 nan 8.240 nan 0.000 0.435 82 L N 0.951 122.084 121.223 -0.150 0.000 1.989 82 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 82 L C 2.213 179.027 176.870 -0.094 0.000 1.071 82 L CA 1.640 56.412 54.840 -0.113 0.000 0.749 82 L CB -0.813 41.168 42.059 -0.130 0.000 0.890 82 L HN 0.239 nan 8.230 nan 0.000 0.431 83 L N -1.359 119.797 121.223 -0.112 0.000 2.017 83 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 83 L C 2.720 179.549 176.870 -0.069 0.000 1.073 83 L CA 1.553 56.336 54.840 -0.095 0.000 0.745 83 L CB -0.744 41.253 42.059 -0.104 0.000 0.894 83 L HN 0.399 nan 8.230 nan 0.000 0.432 84 S N 0.157 115.811 115.700 -0.076 0.000 2.368 84 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 84 S C 1.864 176.445 174.600 -0.031 0.000 1.044 84 S CA 2.048 60.217 58.200 -0.052 0.000 1.062 84 S CB -0.281 62.878 63.200 -0.068 0.000 0.931 84 S HN 0.454 nan 8.310 nan 0.000 0.440 85 N N 0.785 119.463 118.700 -0.036 0.000 2.069 85 N HA -0.061 4.679 4.740 -0.000 0.000 0.191 85 N C 1.854 177.370 175.510 0.010 0.000 1.031 85 N CA 1.449 54.490 53.050 -0.015 0.000 0.852 85 N CB -0.528 37.947 38.487 -0.020 0.000 1.018 85 N HN 0.484 nan 8.380 nan 0.000 0.423 86 M N -0.050 119.556 119.600 0.011 0.000 2.108 86 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 86 M C 1.493 177.870 176.300 0.128 0.000 1.066 86 M CA 1.293 56.628 55.300 0.058 0.000 1.107 86 M CB -0.051 32.561 32.600 0.020 0.000 1.356 86 M HN 0.037 nan 8.290 nan 0.000 0.406 87 L N -0.214 121.063 121.223 0.090 0.000 2.131 87 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 87 L C 2.127 179.045 176.870 0.079 0.000 1.087 87 L CA 1.449 56.376 54.840 0.145 0.000 0.767 87 L CB -1.146 40.959 42.059 0.078 0.000 0.917 87 L HN 0.391 nan 8.230 nan 0.000 0.441 88 N N -0.323 118.396 118.700 0.031 0.000 2.188 88 N HA -0.202 4.538 4.740 -0.000 0.000 0.184 88 N C 1.768 177.280 175.510 0.004 0.000 1.018 88 N CA 1.022 54.069 53.050 -0.005 0.000 0.858 88 N CB 0.178 38.658 38.487 -0.012 0.000 0.989 88 N HN 0.461 nan 8.380 nan 0.000 0.426 89 Q N 0.048 119.869 119.800 0.034 0.000 2.135 89 Q HA -0.107 4.232 4.340 -0.000 0.000 0.204 89 Q C 1.363 177.392 176.000 0.048 0.000 0.981 89 Q CA 1.444 57.274 55.803 0.044 0.000 0.856 89 Q CB 0.141 28.911 28.738 0.054 0.000 0.902 89 Q HN 0.379 nan 8.270 nan 0.000 0.425 90 V N -1.365 118.577 119.914 0.047 0.000 2.933 90 V HA 0.173 4.293 4.120 -0.000 0.000 0.374 90 V C 1.170 177.251 176.094 -0.021 0.000 1.321 90 V CA -0.243 62.067 62.300 0.017 0.000 1.290 90 V CB -0.011 31.797 31.823 -0.025 0.000 1.346 90 V HN 0.204 nan 8.190 nan 0.000 0.560 91 K N 0.096 120.457 120.400 -0.066 0.000 2.283 91 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 91 K C 1.149 177.598 176.600 -0.251 0.000 1.048 91 K CA 1.572 57.748 56.287 -0.184 0.000 0.948 91 K CB -0.299 32.031 32.500 -0.283 0.000 0.742 91 K HN 0.599 nan 8.250 nan 0.000 0.458 92 Y N 0.389 120.684 120.300 -0.009 0.000 2.500 92 Y HA 0.247 4.797 4.550 -0.000 0.000 0.270 92 Y C 0.971 176.855 175.900 -0.027 0.000 1.134 92 Y CA -0.005 58.087 58.100 -0.013 0.000 1.293 92 Y CB 0.500 38.955 38.460 -0.010 0.000 1.063 92 Y HN -0.086 nan 8.280 nan 0.000 0.534 93 M N 2.106 121.741 119.600 0.059 0.000 2.488 93 M HA 0.271 4.751 4.480 -0.000 0.000 0.204 93 M C -2.753 173.488 176.300 -0.099 0.000 0.969 93 M CA -1.739 53.551 55.300 -0.016 0.000 0.720 93 M CB 1.120 33.704 32.600 -0.026 0.000 1.427 93 M HN -0.203 nan 8.290 nan 0.000 0.427 94 P HA 0.129 nan 4.420 nan 0.000 0.276 94 P C -1.222 175.990 177.300 -0.146 0.000 1.244 94 P CA -0.148 62.898 63.100 -0.090 0.000 0.801 94 P CB 0.521 32.201 31.700 -0.033 0.000 1.006 95 Y N 0.562 120.853 120.300 -0.015 0.000 2.496 95 Y HA 0.131 4.681 4.550 -0.000 0.000 0.334 95 Y C 1.543 177.431 175.900 -0.019 0.000 1.080 95 Y CA 0.164 58.250 58.100 -0.023 0.000 1.355 95 Y CB -0.015 38.426 38.460 -0.030 0.000 1.193 95 Y HN 0.098 nan 8.280 nan 0.000 0.523 96 M N 6.093 125.755 119.600 0.102 0.000 3.396 96 M HA 0.285 4.765 4.480 -0.000 0.000 0.255 96 M C -0.956 175.381 176.300 0.063 0.000 1.398 96 M CA -0.351 54.985 55.300 0.060 0.000 1.554 96 M CB -0.461 32.157 32.600 0.031 0.000 1.070 96 M HN 0.453 nan 8.290 nan 0.000 0.587 97 V N -0.957 119.000 119.914 0.070 0.000 3.007 97 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 97 V C -1.133 174.989 176.094 0.047 0.000 1.120 97 V CA -0.931 61.402 62.300 0.055 0.000 0.980 97 V CB 2.214 34.065 31.823 0.046 0.000 1.033 97 V HN 0.564 nan 8.190 nan 0.000 0.429 98 Q N 2.747 122.575 119.800 0.046 0.000 2.333 98 Q HA 0.787 5.127 4.340 -0.000 0.000 0.267 98 Q C -1.366 174.663 176.000 0.050 0.000 1.012 98 Q CA -0.574 55.259 55.803 0.049 0.000 0.824 98 Q CB 2.667 31.440 28.738 0.058 0.000 1.290 98 Q HN 0.750 nan 8.270 nan 0.000 0.449 99 L N 2.518 123.769 121.223 0.047 0.000 2.333 99 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 99 L C -0.778 176.137 176.870 0.075 0.000 1.010 99 L CA -0.914 53.957 54.840 0.051 0.000 0.818 99 L CB 1.364 43.436 42.059 0.023 0.000 1.306 99 L HN 0.388 nan 8.230 nan 0.000 0.430 100 L N 2.533 123.809 121.223 0.087 0.000 2.341 100 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 100 L C -0.820 176.122 176.870 0.121 0.000 1.005 100 L CA -0.842 54.063 54.840 0.109 0.000 0.818 100 L CB 2.204 44.322 42.059 0.099 0.000 1.259 100 L HN 0.254 nan 8.230 nan 0.000 0.418 101 V N 2.041 122.049 119.914 0.156 0.000 2.384 101 V HA 0.729 4.849 4.120 -0.000 0.000 0.287 101 V C 0.378 176.610 176.094 0.230 0.000 1.020 101 V CA -0.383 62.017 62.300 0.167 0.000 0.850 101 V CB 1.520 33.416 31.823 0.120 0.000 0.987 101 V HN 0.887 nan 8.190 nan 0.000 0.436 102 G N 2.267 111.189 108.800 0.203 0.000 2.524 102 G HA2 0.869 4.829 3.960 -0.000 0.000 0.310 102 G HA3 0.869 4.829 3.960 -0.000 0.000 0.310 102 G C -0.359 174.676 174.900 0.225 0.000 1.279 102 G CA -0.152 45.074 45.100 0.210 0.000 0.974 102 G HN 1.197 nan 8.290 nan 0.000 0.484 103 G N -0.758 108.183 108.800 0.235 0.000 2.321 103 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 103 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 103 G C -1.947 173.088 174.900 0.224 0.000 1.287 103 G CA -0.356 44.887 45.100 0.239 0.000 0.846 103 G HN 1.227 nan 8.290 nan 0.000 0.508 104 I N 0.838 121.534 120.570 0.210 0.000 2.534 104 I HA 0.560 4.730 4.170 -0.000 0.000 0.288 104 I C -0.356 175.804 176.117 0.071 0.000 1.077 104 I CA -0.829 60.537 61.300 0.111 0.000 1.051 104 I CB 1.911 39.929 38.000 0.029 0.000 1.234 104 I HN 0.787 nan 8.210 nan 0.000 0.425 105 D N 2.816 123.277 120.400 0.101 0.000 3.168 105 D HA 0.096 4.736 4.640 -0.000 0.000 0.219 105 D C 1.302 177.601 176.300 -0.003 0.000 1.310 105 D CA 1.070 55.100 54.000 0.050 0.000 1.348 105 D CB -0.359 40.515 40.800 0.124 0.000 0.925 105 D HN 0.453 nan 8.370 nan 0.000 0.185 106 T N -2.308 112.277 114.554 0.052 0.000 3.088 106 T HA 0.517 4.867 4.350 -0.000 0.000 0.259 106 T C 0.681 175.372 174.700 -0.016 0.000 1.122 106 T CA 0.300 62.409 62.100 0.015 0.000 1.095 106 T CB -0.237 68.653 68.868 0.037 0.000 0.930 106 T HN 0.567 nan 8.240 nan 0.000 0.508 107 A N 1.416 124.209 122.820 -0.045 0.000 2.606 107 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 107 A C -3.151 174.193 177.584 -0.401 0.000 1.082 107 A CA -2.045 49.868 52.037 -0.206 0.000 0.685 107 A CB 1.133 19.995 19.000 -0.230 0.000 1.284 107 A HN 0.063 nan 8.150 nan 0.000 0.408 108 P HA 0.396 nan 4.420 nan 0.000 0.271 108 P C -1.147 175.838 177.300 -0.525 0.000 1.218 108 P CA 0.499 63.430 63.100 -0.282 0.000 0.780 108 P CB 0.396 32.018 31.700 -0.130 0.000 0.901 109 H N -0.268 118.826 119.070 0.040 0.000 2.894 109 H HA 0.404 4.960 4.556 -0.000 0.000 0.367 109 H C -1.043 174.281 175.328 -0.006 0.000 1.144 109 H CA -0.771 55.266 56.048 -0.019 0.000 1.180 109 H CB 2.002 31.820 29.762 0.094 0.000 1.758 109 H HN 0.071 nan 8.280 nan 0.000 0.541 110 V N 3.761 123.658 119.914 -0.028 0.000 2.483 110 V HA 0.311 4.431 4.120 -0.000 0.000 0.297 110 V C -0.779 175.204 176.094 -0.185 0.000 1.027 110 V CA -0.559 61.736 62.300 -0.009 0.000 0.855 110 V CB 1.110 32.927 31.823 -0.009 0.000 0.995 110 V HN 0.477 nan 8.190 nan 0.000 0.424 111 F N 2.100 122.083 119.950 0.055 0.000 2.469 111 F HA 0.570 5.097 4.527 -0.000 0.000 0.332 111 F C 0.618 176.436 175.800 0.030 0.000 1.103 111 F CA -0.336 57.682 58.000 0.029 0.000 0.979 111 F CB 2.227 41.232 39.000 0.008 0.000 1.137 111 F HN 0.387 nan 8.300 nan 0.000 0.463 112 S N 4.496 120.315 115.700 0.198 0.000 2.438 112 S HA 0.686 5.156 4.470 -0.000 0.000 0.316 112 S C -0.705 173.969 174.600 0.123 0.000 1.084 112 S CA -0.514 57.768 58.200 0.136 0.000 1.107 112 S CB -0.055 63.206 63.200 0.101 0.000 0.981 112 S HN 0.439 nan 8.310 nan 0.000 0.466 113 I N 4.283 124.908 120.570 0.092 0.000 2.406 113 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 113 I C -0.526 175.616 176.117 0.041 0.000 0.999 113 I CA -1.013 60.320 61.300 0.056 0.000 1.124 113 I CB 1.892 39.909 38.000 0.029 0.000 1.289 113 I HN 0.547 nan 8.210 nan 0.000 0.441 114 D N 4.730 125.149 120.400 0.032 0.000 2.385 114 D HA 0.424 5.064 4.640 -0.000 0.000 0.254 114 D C 0.923 177.237 176.300 0.023 0.000 1.053 114 D CA -0.754 53.262 54.000 0.027 0.000 0.992 114 D CB 1.496 42.308 40.800 0.020 0.000 1.145 114 D HN 0.522 nan 8.370 nan 0.000 0.523 115 A N 0.073 122.908 122.820 0.025 0.000 2.131 115 A HA 0.128 4.447 4.320 -0.000 0.000 0.220 115 A C 1.826 179.417 177.584 0.011 0.000 1.158 115 A CA 1.599 53.656 52.037 0.033 0.000 0.665 115 A CB -0.988 18.029 19.000 0.027 0.000 0.795 115 A HN 0.691 nan 8.150 nan 0.000 0.460 116 A N -2.086 120.725 122.820 -0.014 0.000 2.387 116 A HA 0.462 4.782 4.320 -0.000 0.000 0.234 116 A C 1.616 179.185 177.584 -0.025 0.000 1.253 116 A CA 0.963 52.974 52.037 -0.044 0.000 0.894 116 A CB -0.705 18.251 19.000 -0.073 0.000 0.963 116 A HN 1.777 nan 8.150 nan 0.000 0.508 117 G N -1.195 107.603 108.800 -0.004 0.000 2.159 117 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.256 117 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.256 117 G C 0.727 175.623 174.900 -0.006 0.000 0.977 117 G CA 0.166 45.263 45.100 -0.006 0.000 0.652 117 G HN 1.466 nan 8.290 nan 0.000 0.531 118 G N -0.046 108.754 108.800 -0.000 0.000 2.313 118 G HA2 0.501 4.461 3.960 -0.000 0.000 0.250 118 G HA3 0.501 4.461 3.960 -0.000 0.000 0.250 118 G C 0.105 175.022 174.900 0.029 0.000 1.281 118 G CA 1.117 46.223 45.100 0.010 0.000 0.917 118 G HN 1.257 nan 8.290 nan 0.000 0.501 119 S N 1.212 116.938 115.700 0.044 0.000 2.672 119 S HA 0.608 5.078 4.470 -0.000 0.000 0.291 119 S C -0.732 173.958 174.600 0.150 0.000 1.145 119 S CA -0.608 57.648 58.200 0.094 0.000 1.013 119 S CB 1.403 64.628 63.200 0.042 0.000 1.017 119 S HN 0.593 nan 8.310 nan 0.000 0.487 120 V N 4.516 124.539 119.914 0.182 0.000 2.638 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 120 V C -0.009 176.133 176.094 0.079 0.000 1.052 120 V CA -0.885 61.491 62.300 0.126 0.000 0.885 120 V CB 1.751 33.599 31.823 0.042 0.000 0.999 120 V HN 0.918 nan 8.190 nan 0.000 0.424 121 E N 2.775 122.928 120.200 -0.079 0.000 2.354 121 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 121 E C -1.197 175.236 176.600 -0.279 0.000 1.036 121 E CA -0.129 55.970 56.400 -0.502 0.000 0.876 121 E CB 1.027 30.302 29.700 -0.709 0.000 1.009 121 E HN 0.749 nan 8.360 nan 0.000 0.416 122 D N 2.783 123.008 120.400 -0.292 0.000 2.583 122 D HA 0.140 4.780 4.640 -0.000 0.000 0.248 122 D C 0.846 177.005 176.300 -0.235 0.000 1.209 122 D CA -0.598 53.263 54.000 -0.232 0.000 0.848 122 D CB 1.240 41.923 40.800 -0.195 0.000 1.431 122 D HN 0.268 nan 8.370 nan 0.000 0.436 123 I N 0.778 121.178 120.570 -0.283 0.000 2.226 123 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 123 I C 0.729 176.710 176.117 -0.226 0.000 1.100 123 I CA 1.699 62.850 61.300 -0.249 0.000 1.374 123 I CB -1.037 36.776 38.000 -0.312 0.000 1.057 123 I HN 0.416 nan 8.210 nan 0.000 0.413 124 Y N -1.740 118.413 120.300 -0.245 0.000 2.638 124 Y HA 0.792 5.342 4.550 -0.000 0.000 0.335 124 Y C -0.891 174.915 175.900 -0.157 0.000 1.155 124 Y CA -1.996 55.951 58.100 -0.255 0.000 1.046 124 Y CB 0.870 39.064 38.460 -0.443 0.000 1.303 124 Y HN -0.038 nan 8.280 nan 0.000 0.460 125 A N 0.894 123.782 122.820 0.115 0.000 2.608 125 A HA 0.798 5.118 4.320 -0.000 0.000 0.292 125 A C -1.490 176.034 177.584 -0.100 0.000 1.066 125 A CA -0.141 51.934 52.037 0.063 0.000 0.676 125 A CB 1.435 20.488 19.000 0.088 0.000 1.277 125 A HN 1.375 nan 8.150 nan 0.000 0.413 126 S N -0.638 114.985 115.700 -0.129 0.000 2.541 126 S HA 0.881 5.351 4.470 -0.000 0.000 0.271 126 S C -0.429 174.225 174.600 0.089 0.000 1.133 126 S CA 0.389 58.510 58.200 -0.132 0.000 0.876 126 S CB 1.637 64.588 63.200 -0.415 0.000 1.105 126 S HN 2.082 nan 8.310 nan 0.000 0.470 127 T N 0.194 114.792 114.554 0.073 0.000 2.864 127 T HA 0.931 5.281 4.350 -0.000 0.000 0.289 127 T C 0.493 175.246 174.700 0.089 0.000 1.082 127 T CA -0.033 62.127 62.100 0.101 0.000 1.009 127 T CB 0.719 69.639 68.868 0.087 0.000 1.234 127 T HN 2.105 nan 8.240 nan 0.000 0.526 128 G N 0.572 109.425 108.800 0.088 0.000 2.757 128 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.638 128 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.638 128 G C 0.775 175.733 174.900 0.096 0.000 1.344 128 G CA 0.509 45.660 45.100 0.084 0.000 0.855 128 G HN 1.983 nan 8.290 nan 0.000 0.537 129 S N -1.073 114.687 115.700 0.099 0.000 2.419 129 S HA 0.071 4.541 4.470 -0.000 0.000 0.233 129 S C 2.369 177.082 174.600 0.188 0.000 1.016 129 S CA 1.930 60.202 58.200 0.119 0.000 0.974 129 S CB -0.244 63.023 63.200 0.112 0.000 0.786 129 S HN 2.168 nan 8.310 nan 0.000 0.492 130 G N 1.330 110.252 108.800 0.204 0.000 2.813 130 G HA2 0.063 4.023 3.960 -0.000 0.000 0.209 130 G HA3 0.063 4.023 3.960 -0.000 0.000 0.209 130 G C 1.496 176.579 174.900 0.305 0.000 1.150 130 G CA 0.542 45.846 45.100 0.340 0.000 0.785 130 G HN 0.713 nan 8.290 nan 0.000 0.535 131 S N 1.692 117.494 115.700 0.170 0.000 2.399 131 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 131 S C 0.432 175.143 174.600 0.184 0.000 1.022 131 S CA 1.083 59.374 58.200 0.153 0.000 0.983 131 S CB -0.867 62.443 63.200 0.183 0.000 0.803 131 S HN 0.315 nan 8.310 nan 0.000 0.480 132 P HA -0.021 nan 4.420 nan 0.000 0.218 132 P C 0.936 178.133 177.300 -0.173 0.000 1.149 132 P CA 0.874 63.908 63.100 -0.110 0.000 0.817 132 P CB -0.334 31.148 31.700 -0.365 0.000 0.785 133 F N -0.116 119.886 119.950 0.087 0.000 2.134 133 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 133 F C 2.573 178.392 175.800 0.033 0.000 1.097 133 F CA 0.931 58.961 58.000 0.051 0.000 1.264 133 F CB -1.905 37.112 39.000 0.029 0.000 1.001 133 F HN -0.274 nan 8.300 nan 0.000 0.479 134 V N -1.051 118.961 119.914 0.163 0.000 2.287 134 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 134 V C 2.070 178.133 176.094 -0.052 0.000 1.053 134 V CA 1.839 64.141 62.300 0.004 0.000 1.027 134 V CB -0.865 30.901 31.823 -0.094 0.000 0.646 134 V HN 0.283 nan 8.190 nan 0.000 0.447 135 Y N 1.194 121.489 120.300 -0.007 0.000 2.403 135 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 135 Y C 2.369 178.264 175.900 -0.008 0.000 1.143 135 Y CA 1.223 59.321 58.100 -0.003 0.000 1.257 135 Y CB -0.921 37.554 38.460 0.025 0.000 0.984 135 Y HN 0.266 nan 8.280 nan 0.000 0.550 136 G N -0.534 108.349 108.800 0.138 0.000 2.434 136 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 136 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 136 G C 1.833 176.769 174.900 0.059 0.000 1.202 136 G CA 1.349 46.504 45.100 0.091 0.000 0.788 136 G HN 0.227 nan 8.290 nan 0.000 0.539 137 V N 1.314 121.251 119.914 0.039 0.000 2.282 137 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 137 V C 2.970 179.036 176.094 -0.046 0.000 1.057 137 V CA 1.879 64.179 62.300 -0.000 0.000 1.032 137 V CB -0.605 31.213 31.823 -0.008 0.000 0.645 137 V HN 0.350 nan 8.190 nan 0.000 0.447 138 L N -0.671 120.470 121.223 -0.137 0.000 2.046 138 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 138 L C 2.733 179.533 176.870 -0.117 0.000 1.077 138 L CA 1.368 56.025 54.840 -0.305 0.000 0.747 138 L CB -0.793 40.726 42.059 -0.901 0.000 0.896 138 L HN 0.303 nan 8.230 nan 0.000 0.432 139 E N -0.244 119.978 120.200 0.037 0.000 2.118 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 139 E C 2.368 179.033 176.600 0.108 0.000 0.992 139 E CA 1.629 58.118 56.400 0.147 0.000 0.804 139 E CB -0.124 29.662 29.700 0.143 0.000 0.741 139 E HN 0.336 nan 8.360 nan 0.000 0.458 140 S N -0.389 115.350 115.700 0.065 0.000 2.404 140 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 140 S C 1.653 176.280 174.600 0.044 0.000 1.040 140 S CA 0.724 58.955 58.200 0.051 0.000 0.957 140 S CB 0.223 63.445 63.200 0.037 0.000 0.826 140 S HN 0.186 nan 8.310 nan 0.000 0.491 141 Q N -1.276 118.545 119.800 0.035 0.000 2.280 141 Q HA 0.239 4.578 4.340 -0.000 0.000 0.244 141 Q C -0.528 175.488 176.000 0.027 0.000 0.847 141 Q CA -0.293 55.521 55.803 0.018 0.000 0.945 141 Q CB 0.480 29.217 28.738 -0.002 0.000 1.115 141 Q HN 0.632 nan 8.270 nan 0.000 0.513 142 Y N 1.449 121.703 120.300 -0.076 0.000 2.425 142 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 142 Y C -0.428 175.478 175.900 0.010 0.000 1.157 142 Y CA 0.203 58.263 58.100 -0.068 0.000 1.372 142 Y CB 1.005 39.381 38.460 -0.139 0.000 1.253 142 Y HN -0.205 nan 8.280 nan 0.000 0.536 143 S N 4.302 119.541 115.700 -0.770 0.000 2.571 143 S HA 0.248 4.718 4.470 -0.000 0.000 0.284 143 S C 0.308 174.361 174.600 -0.912 0.000 1.128 143 S CA -0.714 57.123 58.200 -0.604 0.000 0.970 143 S CB 1.312 64.343 63.200 -0.281 0.000 1.039 143 S HN 0.915 nan 8.310 nan 0.000 0.485 144 E N 2.407 122.301 120.200 -0.509 0.000 2.331 144 E HA -0.089 4.261 4.350 -0.000 0.000 0.199 144 E C 0.979 177.482 176.600 -0.162 0.000 1.008 144 E CA 0.973 57.244 56.400 -0.215 0.000 0.843 144 E CB 0.125 29.831 29.700 0.008 0.000 0.761 144 E HN 0.543 nan 8.360 nan 0.000 0.507 145 K N -0.316 119.978 120.400 -0.176 0.000 2.374 145 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 145 K C 0.360 176.889 176.600 -0.118 0.000 1.023 145 K CA -0.195 56.026 56.287 -0.111 0.000 1.103 145 K CB 0.286 32.735 32.500 -0.084 0.000 0.848 145 K HN 0.110 nan 8.250 nan 0.000 0.528 146 M N 1.964 121.459 119.600 -0.174 0.000 2.252 146 M HA -0.053 4.427 4.480 -0.000 0.000 0.329 146 M C 0.866 177.117 176.300 -0.081 0.000 1.101 146 M CA 0.474 55.693 55.300 -0.134 0.000 1.117 146 M CB 0.568 33.066 32.600 -0.170 0.000 1.563 146 M HN 0.129 nan 8.290 nan 0.000 0.445 147 T N -0.372 114.146 114.554 -0.060 0.000 2.788 147 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 147 T C 1.173 175.853 174.700 -0.033 0.000 1.007 147 T CA -1.121 60.955 62.100 -0.041 0.000 1.005 147 T CB 0.742 69.590 68.868 -0.033 0.000 1.012 147 T HN 0.446 nan 8.240 nan 0.000 0.530 148 V N 1.402 121.302 119.914 -0.024 0.000 2.278 148 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 148 V C 2.591 178.671 176.094 -0.024 0.000 1.062 148 V CA 2.359 64.647 62.300 -0.020 0.000 1.038 148 V CB -0.875 30.938 31.823 -0.017 0.000 0.646 148 V HN 0.896 nan 8.190 nan 0.000 0.447 149 D N -0.354 120.031 120.400 -0.025 0.000 2.123 149 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 149 D C 2.244 178.527 176.300 -0.028 0.000 0.992 149 D CA 1.512 55.497 54.000 -0.025 0.000 0.833 149 D CB -0.189 40.597 40.800 -0.023 0.000 0.954 149 D HN 0.597 nan 8.370 nan 0.000 0.455 150 E N -0.034 120.146 120.200 -0.032 0.000 2.106 150 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 150 E C 2.188 178.767 176.600 -0.035 0.000 0.984 150 E CA 0.879 57.257 56.400 -0.038 0.000 0.806 150 E CB -0.172 29.499 29.700 -0.050 0.000 0.750 150 E HN 0.265 nan 8.360 nan 0.000 0.458 151 G N 0.866 109.649 108.800 -0.029 0.000 2.402 151 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 151 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 151 G C 1.740 176.632 174.900 -0.012 0.000 1.162 151 G CA 0.623 45.718 45.100 -0.008 0.000 0.777 151 G HN 0.110 nan 8.290 nan 0.000 0.539 152 V N 1.368 121.269 119.914 -0.021 0.000 2.287 152 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 152 V C 2.583 178.660 176.094 -0.027 0.000 1.053 152 V CA 2.270 64.554 62.300 -0.028 0.000 1.027 152 V CB -0.400 31.405 31.823 -0.031 0.000 0.646 152 V HN 0.261 nan 8.190 nan 0.000 0.447 153 D N -0.430 119.954 120.400 -0.026 0.000 2.117 153 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 153 D C 1.940 178.224 176.300 -0.026 0.000 0.982 153 D CA 0.988 54.972 54.000 -0.026 0.000 0.828 153 D CB -0.292 40.493 40.800 -0.025 0.000 0.967 153 D HN 0.322 nan 8.370 nan 0.000 0.464 154 L N 1.018 122.225 121.223 -0.026 0.000 1.989 154 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 154 L C 2.457 179.306 176.870 -0.035 0.000 1.071 154 L CA 1.570 56.394 54.840 -0.027 0.000 0.749 154 L CB -0.822 41.228 42.059 -0.014 0.000 0.890 154 L HN 0.077 nan 8.230 nan 0.000 0.431 155 V N -2.465 117.428 119.914 -0.035 0.000 2.490 155 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 155 V C 2.403 178.474 176.094 -0.038 0.000 1.061 155 V CA 1.940 64.214 62.300 -0.044 0.000 1.064 155 V CB -0.941 30.858 31.823 -0.041 0.000 0.670 155 V HN 0.455 nan 8.190 nan 0.000 0.461 156 I N 0.100 120.650 120.570 -0.032 0.000 2.202 156 I HA -0.156 4.013 4.170 -0.000 0.000 0.242 156 I C 3.112 179.214 176.117 -0.026 0.000 1.091 156 I CA 1.800 63.083 61.300 -0.029 0.000 1.368 156 I CB -0.467 37.517 38.000 -0.027 0.000 1.058 156 I HN 0.210 nan 8.210 nan 0.000 0.410 157 R N 0.910 121.395 120.500 -0.025 0.000 2.091 157 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 157 R C 2.413 178.702 176.300 -0.019 0.000 1.136 157 R CA 1.676 57.763 56.100 -0.021 0.000 0.959 157 R CB -0.686 29.602 30.300 -0.019 0.000 0.856 157 R HN 0.394 nan 8.270 nan 0.000 0.437 158 A N 1.363 124.167 122.820 -0.027 0.000 1.877 158 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 158 A C 2.211 179.790 177.584 -0.008 0.000 1.186 158 A CA 1.243 53.265 52.037 -0.026 0.000 0.620 158 A CB -0.446 18.512 19.000 -0.070 0.000 0.822 158 A HN 0.184 nan 8.150 nan 0.000 0.443 159 I N -0.426 120.133 120.570 -0.018 0.000 2.439 159 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 159 I C 2.564 178.671 176.117 -0.016 0.000 1.139 159 I CA 1.122 62.416 61.300 -0.011 0.000 1.438 159 I CB -0.187 37.804 38.000 -0.016 0.000 1.085 159 I HN 0.209 nan 8.210 nan 0.000 0.427 160 S N 0.861 116.547 115.700 -0.022 0.000 2.368 160 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 160 S C 2.287 176.862 174.600 -0.042 0.000 1.030 160 S CA 1.332 59.514 58.200 -0.030 0.000 0.999 160 S CB -0.303 62.882 63.200 -0.026 0.000 0.844 160 S HN 0.537 nan 8.310 nan 0.000 0.459 161 A N 1.701 124.504 122.820 -0.028 0.000 1.877 161 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 161 A C 2.376 179.899 177.584 -0.102 0.000 1.186 161 A CA 1.779 53.794 52.037 -0.037 0.000 0.620 161 A CB -1.179 17.833 19.000 0.019 0.000 0.822 161 A HN 0.516 nan 8.150 nan 0.000 0.443 162 A N -0.041 122.758 122.820 -0.034 0.000 1.883 162 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 162 A C 2.075 179.548 177.584 -0.184 0.000 1.186 162 A CA 1.956 53.951 52.037 -0.070 0.000 0.624 162 A CB -0.521 18.546 19.000 0.113 0.000 0.822 162 A HN 0.558 nan 8.150 nan 0.000 0.444 163 K N -0.627 119.712 120.400 -0.101 0.000 2.211 163 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 163 K C 2.065 178.581 176.600 -0.139 0.000 1.047 163 K CA 1.364 57.593 56.287 -0.096 0.000 0.935 163 K CB -0.084 32.383 32.500 -0.055 0.000 0.728 163 K HN 0.429 nan 8.250 nan 0.000 0.452 164 Q N -0.138 119.558 119.800 -0.173 0.000 2.378 164 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 164 Q C 1.377 177.231 176.000 -0.243 0.000 0.954 164 Q CA 0.918 56.621 55.803 -0.165 0.000 0.901 164 Q CB 0.508 29.170 28.738 -0.126 0.000 0.981 164 Q HN 0.196 nan 8.270 nan 0.000 0.483 165 R N -0.252 119.979 120.500 -0.448 0.000 2.487 165 R HA 0.145 4.484 4.340 -0.000 0.000 0.272 165 R C -0.391 175.545 176.300 -0.607 0.000 0.928 165 R CA 0.056 55.769 56.100 -0.646 0.000 1.077 165 R CB 0.773 30.352 30.300 -1.201 0.000 1.265 165 R HN 0.033 nan 8.270 nan 0.000 0.537 166 D N 0.537 120.687 120.400 -0.416 0.000 2.440 166 D HA 0.067 4.707 4.640 -0.000 0.000 0.252 166 D C 0.922 177.188 176.300 -0.056 0.000 1.180 166 D CA -0.167 53.759 54.000 -0.123 0.000 0.894 166 D CB 1.308 42.120 40.800 0.018 0.000 1.111 166 D HN -0.046 nan 8.370 nan 0.000 0.544 167 S N 2.349 118.036 115.700 -0.022 0.000 2.442 167 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 167 S C 1.730 176.342 174.600 0.019 0.000 1.007 167 S CA 0.664 58.862 58.200 -0.005 0.000 0.965 167 S CB -0.119 63.085 63.200 0.006 0.000 0.773 167 S HN 0.421 nan 8.310 nan 0.000 0.504 168 A N 0.401 123.243 122.820 0.037 0.000 2.276 168 A HA 0.533 4.853 4.320 -0.000 0.000 0.212 168 A C 0.694 178.303 177.584 0.042 0.000 1.230 168 A CA -0.251 51.813 52.037 0.046 0.000 0.844 168 A CB -0.162 18.874 19.000 0.059 0.000 0.860 168 A HN 0.379 nan 8.150 nan 0.000 0.486 169 S N -1.127 114.588 115.700 0.026 0.000 2.521 169 S HA 0.755 5.225 4.470 -0.000 0.000 0.295 169 S C 0.005 174.606 174.600 0.002 0.000 1.098 169 S CA 0.014 58.226 58.200 0.020 0.000 0.999 169 S CB 1.855 65.069 63.200 0.023 0.000 1.034 169 S HN 1.035 nan 8.310 nan 0.000 0.483 170 G N 0.514 109.318 108.800 0.006 0.000 2.349 170 G HA2 0.658 4.618 3.960 -0.000 0.000 0.294 170 G HA3 0.658 4.618 3.960 -0.000 0.000 0.294 170 G C -0.250 174.653 174.900 0.004 0.000 1.380 170 G CA 0.388 45.489 45.100 0.001 0.000 0.811 170 G HN 1.439 nan 8.290 nan 0.000 0.519 171 G N -1.166 107.636 108.800 0.002 0.000 2.760 171 G HA2 0.286 4.246 3.960 -0.000 0.000 0.246 171 G HA3 0.286 4.246 3.960 -0.000 0.000 0.246 171 G C 0.176 175.072 174.900 -0.006 0.000 1.359 171 G CA 0.500 45.601 45.100 0.002 0.000 0.861 171 G HN 2.051 nan 8.290 nan 0.000 0.541 172 M N 0.142 119.737 119.600 -0.007 0.000 2.245 172 M HA 0.550 5.030 4.480 -0.000 0.000 0.344 172 M C 0.659 176.948 176.300 -0.018 0.000 1.170 172 M CA 0.018 55.310 55.300 -0.013 0.000 1.135 172 M CB 0.066 32.658 32.600 -0.014 0.000 1.574 172 M HN 0.437 nan 8.290 nan 0.000 0.452 173 I N 3.858 124.416 120.570 -0.021 0.000 2.474 173 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 173 I C -0.415 175.683 176.117 -0.032 0.000 1.048 173 I CA -0.093 61.192 61.300 -0.025 0.000 1.383 173 I CB 0.739 38.724 38.000 -0.025 0.000 1.412 173 I HN 0.642 nan 8.210 nan 0.000 0.531 174 D N 5.039 125.416 120.400 -0.038 0.000 2.278 174 D HA 0.595 5.235 4.640 -0.000 0.000 0.245 174 D C -1.228 175.041 176.300 -0.052 0.000 1.052 174 D CA -0.081 53.890 54.000 -0.048 0.000 0.834 174 D CB 1.768 42.532 40.800 -0.059 0.000 1.194 174 D HN 0.091 nan 8.370 nan 0.000 0.481 175 V N 1.730 121.607 119.914 -0.063 0.000 2.760 175 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 175 V C -0.575 175.442 176.094 -0.129 0.000 1.077 175 V CA -0.874 61.379 62.300 -0.079 0.000 0.910 175 V CB 1.724 33.507 31.823 -0.067 0.000 1.008 175 V HN 0.670 nan 8.190 nan 0.000 0.424 176 A N 3.545 126.251 122.820 -0.191 0.000 2.386 176 A HA 0.948 5.268 4.320 -0.000 0.000 0.311 176 A C -1.124 176.275 177.584 -0.308 0.000 1.068 176 A CA -0.630 51.181 52.037 -0.376 0.000 0.743 176 A CB 1.983 20.516 19.000 -0.778 0.000 1.258 176 A HN 0.735 nan 8.150 nan 0.000 0.429 177 V N 2.685 122.422 119.914 -0.295 0.000 2.555 177 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 177 V C -0.449 175.546 176.094 -0.165 0.000 1.038 177 V CA -0.278 61.922 62.300 -0.166 0.000 0.887 177 V CB 1.511 33.277 31.823 -0.095 0.000 0.991 177 V HN 0.717 nan 8.190 nan 0.000 0.434 178 I N 4.277 124.810 120.570 -0.061 0.000 2.418 178 I HA 0.612 4.782 4.170 -0.000 0.000 0.287 178 I C 0.035 176.203 176.117 0.084 0.000 1.008 178 I CA -0.215 61.109 61.300 0.040 0.000 1.104 178 I CB 2.117 40.187 38.000 0.116 0.000 1.264 178 I HN 0.777 nan 8.210 nan 0.000 0.438 179 T N 1.532 116.165 114.554 0.131 0.000 2.901 179 T HA 0.471 4.821 4.350 -0.000 0.000 0.293 179 T C 0.812 175.624 174.700 0.188 0.000 1.084 179 T CA -0.910 61.258 62.100 0.113 0.000 1.008 179 T CB 2.627 71.536 68.868 0.068 0.000 1.170 179 T HN 0.362 nan 8.240 nan 0.000 0.509 180 R N 0.453 120.992 120.500 0.065 0.000 2.092 180 R HA 0.010 4.350 4.340 -0.000 0.000 0.231 180 R C 2.245 178.628 176.300 0.138 0.000 1.119 180 R CA 1.223 57.318 56.100 -0.008 0.000 0.970 180 R CB -0.557 29.669 30.300 -0.123 0.000 0.864 180 R HN 0.784 nan 8.270 nan 0.000 0.440 181 K N 0.628 121.089 120.400 0.101 0.000 1.987 181 K HA -0.164 4.156 4.320 -0.000 0.000 0.216 181 K C 0.801 177.481 176.600 0.134 0.000 1.051 181 K CA 2.013 58.358 56.287 0.098 0.000 0.942 181 K CB 0.008 32.542 32.500 0.057 0.000 0.722 181 K HN 0.077 nan 8.250 nan 0.000 0.444 182 D N -0.673 119.804 120.400 0.129 0.000 2.369 182 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 182 D C 0.942 177.307 176.300 0.108 0.000 1.077 182 D CA 0.784 54.845 54.000 0.100 0.000 0.842 182 D CB 0.794 41.629 40.800 0.059 0.000 0.947 182 D HN 0.517 nan 8.370 nan 0.000 0.509 183 G N 1.456 110.389 108.800 0.222 0.000 2.569 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.259 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.259 183 G C -0.393 174.599 174.900 0.153 0.000 1.263 183 G CA -0.208 44.963 45.100 0.118 0.000 0.928 183 G HN 0.301 nan 8.290 nan 0.000 0.572 184 Y N 0.680 120.958 120.300 -0.036 0.000 2.393 184 Y HA 0.526 5.076 4.550 -0.000 0.000 0.338 184 Y C 0.288 176.182 175.900 -0.010 0.000 1.029 184 Y CA -0.419 57.682 58.100 0.002 0.000 1.239 184 Y CB 0.772 39.228 38.460 -0.006 0.000 1.170 184 Y HN 0.539 nan 8.280 nan 0.000 0.515 185 V N 7.529 127.343 119.914 -0.167 0.000 2.483 185 V HA 0.213 4.333 4.120 -0.000 0.000 0.297 185 V C -0.502 175.433 176.094 -0.266 0.000 1.027 185 V CA -1.027 61.215 62.300 -0.098 0.000 0.855 185 V CB 1.515 33.310 31.823 -0.046 0.000 0.995 185 V HN 0.740 nan 8.190 nan 0.000 0.424 186 Q N 4.512 124.259 119.800 -0.088 0.000 2.293 186 Q HA 0.437 4.777 4.340 -0.000 0.000 0.263 186 Q C -0.801 175.163 176.000 -0.059 0.000 1.002 186 Q CA -0.197 55.561 55.803 -0.076 0.000 0.910 186 Q CB 0.826 29.602 28.738 0.063 0.000 1.185 186 Q HN 0.692 nan 8.270 nan 0.000 0.401 187 L N 6.529 127.705 121.223 -0.079 0.000 2.426 187 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 187 L C -1.873 174.976 176.870 -0.036 0.000 1.169 187 L CA -2.114 52.694 54.840 -0.054 0.000 0.836 187 L CB 0.344 42.368 42.059 -0.059 0.000 1.112 187 L HN 0.639 nan 8.230 nan 0.000 0.465 188 P HA 0.056 nan 4.420 nan 0.000 0.268 188 P C 0.687 177.974 177.300 -0.021 0.000 1.205 188 P CA -0.125 62.963 63.100 -0.019 0.000 0.771 188 P CB 0.607 32.298 31.700 -0.014 0.000 0.858 189 T N 1.180 115.723 114.554 -0.019 0.000 2.653 189 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 189 T C 1.249 175.938 174.700 -0.017 0.000 1.035 189 T CA 2.144 64.233 62.100 -0.019 0.000 1.154 189 T CB -0.794 68.065 68.868 -0.016 0.000 0.862 189 T HN 0.634 nan 8.240 nan 0.000 0.441 190 D N 0.824 121.216 120.400 -0.014 0.000 2.218 190 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 190 D C 2.081 178.372 176.300 -0.014 0.000 0.976 190 D CA 0.939 54.932 54.000 -0.012 0.000 0.853 190 D CB -0.428 40.366 40.800 -0.010 0.000 0.939 190 D HN 0.487 nan 8.370 nan 0.000 0.481 191 Q N 0.307 120.097 119.800 -0.016 0.000 2.049 191 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 191 Q C 2.389 178.377 176.000 -0.020 0.000 0.971 191 Q CA 0.727 56.519 55.803 -0.018 0.000 0.833 191 Q CB 0.096 28.823 28.738 -0.020 0.000 0.896 191 Q HN 0.137 nan 8.270 nan 0.000 0.434 192 I N 1.632 122.188 120.570 -0.023 0.000 2.151 192 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 192 I C 2.134 178.239 176.117 -0.020 0.000 1.080 192 I CA 1.652 62.938 61.300 -0.024 0.000 1.339 192 I CB -1.458 36.525 38.000 -0.027 0.000 1.039 192 I HN 0.359 nan 8.210 nan 0.000 0.409 193 E N 0.440 120.629 120.200 -0.018 0.000 2.110 193 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 193 E C 2.301 178.892 176.600 -0.014 0.000 0.988 193 E CA 1.648 58.039 56.400 -0.015 0.000 0.804 193 E CB -0.173 29.519 29.700 -0.013 0.000 0.745 193 E HN 0.427 nan 8.360 nan 0.000 0.458 194 S N 0.789 116.480 115.700 -0.014 0.000 2.368 194 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 194 S C 1.972 176.563 174.600 -0.015 0.000 1.029 194 S CA 0.981 59.173 58.200 -0.013 0.000 0.988 194 S CB -0.008 63.184 63.200 -0.013 0.000 0.838 194 S HN 0.137 nan 8.310 nan 0.000 0.462 195 R N 0.228 120.717 120.500 -0.017 0.000 2.115 195 R HA 0.122 4.462 4.340 -0.000 0.000 0.230 195 R C 2.276 178.566 176.300 -0.017 0.000 1.111 195 R CA 1.544 57.633 56.100 -0.018 0.000 0.976 195 R CB -0.425 29.863 30.300 -0.021 0.000 0.870 195 R HN 0.472 nan 8.270 nan 0.000 0.445 196 I N 0.601 121.160 120.570 -0.017 0.000 2.179 196 I HA -0.311 3.858 4.170 -0.000 0.000 0.242 196 I C 2.293 178.401 176.117 -0.015 0.000 1.088 196 I CA 1.523 62.813 61.300 -0.017 0.000 1.357 196 I CB -0.194 37.795 38.000 -0.017 0.000 1.051 196 I HN 0.162 nan 8.210 nan 0.000 0.409 197 R N 1.128 121.620 120.500 -0.014 0.000 2.066 197 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 197 R C 2.217 178.509 176.300 -0.012 0.000 1.131 197 R CA 1.446 57.538 56.100 -0.012 0.000 0.955 197 R CB -0.447 29.847 30.300 -0.011 0.000 0.851 197 R HN 0.395 nan 8.270 nan 0.000 0.432 198 K N 1.203 121.595 120.400 -0.012 0.000 2.504 198 K HA -0.045 4.275 4.320 -0.000 0.000 0.195 198 K C 1.465 178.057 176.600 -0.013 0.000 1.036 198 K CA 1.014 57.294 56.287 -0.012 0.000 0.984 198 K CB 0.139 32.632 32.500 -0.012 0.000 0.788 198 K HN 0.196 nan 8.250 nan 0.000 0.488 199 L N -0.068 121.147 121.223 -0.014 0.000 2.463 199 L HA 0.239 4.579 4.340 -0.000 0.000 0.219 199 L C 0.833 177.695 176.870 -0.013 0.000 1.088 199 L CA 0.475 55.307 54.840 -0.014 0.000 0.849 199 L CB 0.450 42.500 42.059 -0.016 0.000 1.012 199 L HN 0.527 nan 8.230 nan 0.000 0.468 200 G N 0.634 109.427 108.800 -0.013 0.000 2.207 200 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 200 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 200 G C -0.198 174.694 174.900 -0.013 0.000 1.053 200 G CA -0.102 44.990 45.100 -0.012 0.000 0.764 200 G HN 0.148 nan 8.290 nan 0.000 0.495 201 L N -1.025 120.189 121.223 -0.014 0.000 2.558 201 L HA 0.932 5.272 4.340 -0.000 0.000 0.260 201 L C 0.877 177.737 176.870 -0.017 0.000 1.130 201 L CA -1.380 53.450 54.840 -0.016 0.000 1.049 201 L CB 1.122 43.170 42.059 -0.018 0.000 1.758 201 L HN 0.383 nan 8.230 nan 0.000 0.555 202 I N -1.590 118.969 120.570 -0.019 0.000 3.239 202 I HA 0.631 4.801 4.170 -0.000 0.000 0.314 202 I C -0.442 175.664 176.117 -0.018 0.000 1.126 202 I CA -0.829 60.460 61.300 -0.018 0.000 0.973 202 I CB 2.147 40.136 38.000 -0.019 0.000 1.252 202 I HN 0.571 nan 8.210 nan 0.000 0.463 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502