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 2z6x_1_F DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE IATNDITLDG DCFIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL LLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHRIEIKSHD DATA SEQUENCE KDYNNVNLHE HAEAHSGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.055 0.000 1.055 2 S CA 0.000 58.245 58.200 0.075 0.000 1.107 2 S CB 0.000 63.247 63.200 0.079 0.000 0.593 3 V N 1.257 121.203 119.914 0.055 0.000 2.427 3 V HA 0.194 4.314 4.120 0.000 0.000 0.248 3 V C 0.778 176.850 176.094 -0.036 0.000 1.051 3 V CA 1.495 63.811 62.300 0.028 0.000 1.048 3 V CB -0.902 30.970 31.823 0.082 0.000 0.666 3 V HN 0.557 nan 8.190 nan 0.000 0.456 4 I N 1.049 121.614 120.570 -0.009 0.000 2.291 4 I HA 0.288 4.458 4.170 0.000 0.000 0.292 4 I C 0.286 176.381 176.117 -0.036 0.000 1.064 4 I CA -0.207 61.034 61.300 -0.099 0.000 1.269 4 I CB 0.697 38.631 38.000 -0.109 0.000 1.418 4 I HN 0.024 nan 8.210 nan 0.000 0.485 5 K N 7.903 128.251 120.400 -0.087 0.000 2.138 5 K HA 0.339 4.659 4.320 0.000 0.000 0.251 5 K C -1.523 175.086 176.600 0.015 0.000 1.015 5 K CA -1.331 54.964 56.287 0.014 0.000 0.917 5 K CB 0.036 32.524 32.500 -0.020 0.000 1.021 5 K HN 0.144 nan 8.250 nan 0.000 0.485 6 P HA -0.087 nan 4.420 nan 0.000 0.217 6 P C -0.695 176.667 177.300 0.103 0.000 1.150 6 P CA 1.321 64.570 63.100 0.249 0.000 0.832 6 P CB 0.374 32.233 31.700 0.265 0.000 0.787 7 D N -0.535 119.909 120.400 0.074 0.000 2.502 7 D HA 0.417 5.057 4.640 0.000 0.000 0.249 7 D C -0.038 176.290 176.300 0.047 0.000 1.092 7 D CA 0.001 54.045 54.000 0.074 0.000 0.839 7 D CB 1.447 42.286 40.800 0.065 0.000 1.264 7 D HN -0.045 nan 8.370 nan 0.000 0.511 8 M N 1.147 120.810 119.600 0.105 0.000 2.550 8 M HA 0.356 4.836 4.480 0.000 0.000 0.292 8 M C -0.129 176.262 176.300 0.153 0.000 1.221 8 M CA -0.920 54.423 55.300 0.072 0.000 0.873 8 M CB 3.138 35.761 32.600 0.038 0.000 1.727 8 M HN -0.124 nan 8.290 nan 0.000 0.459 9 K N 1.427 121.867 120.400 0.066 0.000 2.177 9 K HA 0.841 5.161 4.320 0.000 0.000 0.238 9 K C -1.006 175.686 176.600 0.153 0.000 1.015 9 K CA -0.634 55.702 56.287 0.081 0.000 0.922 9 K CB 1.744 34.251 32.500 0.012 0.000 1.127 9 K HN 0.588 nan 8.250 nan 0.000 0.469 10 I N 0.941 121.561 120.570 0.082 0.000 2.692 10 I HA 0.311 4.481 4.170 0.000 0.000 0.293 10 I C -0.951 175.122 176.117 -0.073 0.000 1.200 10 I CA -0.734 60.577 61.300 0.017 0.000 1.036 10 I CB 2.387 40.397 38.000 0.018 0.000 1.258 10 I HN 0.301 nan 8.210 nan 0.000 0.421 11 K N 6.129 126.434 120.400 -0.158 0.000 2.501 11 K HA 0.825 5.145 4.320 0.000 0.000 0.252 11 K C -1.685 174.825 176.600 -0.151 0.000 0.934 11 K CA -0.742 55.486 56.287 -0.099 0.000 0.797 11 K CB 3.140 35.615 32.500 -0.043 0.000 1.270 11 K HN 0.480 nan 8.250 nan 0.000 0.431 12 L N -1.184 120.024 121.223 -0.025 0.000 2.568 12 L HA 0.690 5.030 4.340 0.000 0.000 0.257 12 L C -1.314 175.645 176.870 0.147 0.000 1.024 12 L CA -0.923 53.975 54.840 0.097 0.000 0.854 12 L CB 2.035 44.262 42.059 0.279 0.000 1.460 12 L HN 0.625 nan 8.230 nan 0.000 0.409 13 R N 1.811 122.423 120.500 0.186 0.000 2.522 13 R HA 0.731 5.071 4.340 0.000 0.000 0.283 13 R C -1.829 174.581 176.300 0.184 0.000 1.074 13 R CA -0.618 55.582 56.100 0.165 0.000 0.925 13 R CB 1.798 32.158 30.300 0.101 0.000 1.205 13 R HN 1.006 nan 8.270 nan 0.000 0.436 14 M N 3.308 123.044 119.600 0.227 0.000 2.436 14 M HA 0.460 4.940 4.480 0.000 0.000 0.331 14 M C -1.393 174.939 176.300 0.053 0.000 1.135 14 M CA -0.269 55.134 55.300 0.171 0.000 0.987 14 M CB 1.994 34.770 32.600 0.293 0.000 1.687 14 M HN 0.699 nan 8.290 nan 0.000 0.445 15 E N 2.223 122.385 120.200 -0.064 0.000 2.292 15 E HA 0.757 5.107 4.350 0.000 0.000 0.272 15 E C -0.896 175.516 176.600 -0.314 0.000 0.881 15 E CA -0.700 55.584 56.400 -0.192 0.000 0.754 15 E CB 2.578 32.219 29.700 -0.099 0.000 1.201 15 E HN 0.972 nan 8.360 nan 0.000 0.425 16 G N 0.785 109.210 108.800 -0.626 0.000 2.428 16 G HA2 0.697 4.657 3.960 0.000 0.000 0.305 16 G HA3 0.697 4.657 3.960 0.000 0.000 0.305 16 G C -1.779 172.792 174.900 -0.550 0.000 1.260 16 G CA -0.037 44.760 45.100 -0.504 0.000 0.853 16 G HN 0.623 nan 8.290 nan 0.000 0.480 17 A N -1.536 121.259 122.820 -0.042 0.000 2.594 17 A HA 0.798 5.118 4.320 0.000 0.000 0.295 17 A C -1.696 176.129 177.584 0.402 0.000 1.071 17 A CA -0.475 51.724 52.037 0.269 0.000 0.685 17 A CB 1.934 21.006 19.000 0.120 0.000 1.285 17 A HN 1.675 nan 8.150 nan 0.000 0.405 18 V N 2.513 122.638 119.914 0.353 0.000 2.447 18 V HA 0.400 4.520 4.120 0.000 0.000 0.292 18 V C -0.124 175.985 176.094 0.025 0.000 1.021 18 V CA -0.438 61.934 62.300 0.119 0.000 0.850 18 V CB 1.133 32.748 31.823 -0.347 0.000 1.005 18 V HN 1.021 nan 8.190 nan 0.000 0.426 19 N N 3.865 122.553 118.700 -0.021 0.000 2.741 19 N HA -0.198 4.542 4.740 0.000 0.000 0.250 19 N C 1.071 176.352 175.510 -0.383 0.000 1.115 19 N CA 1.993 54.953 53.050 -0.150 0.000 0.724 19 N CB -1.145 37.278 38.487 -0.107 0.000 1.090 19 N HN 1.551 nan 8.380 nan 0.000 0.558 20 G N -1.848 106.826 108.800 -0.211 0.000 2.175 20 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 20 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 20 G C -0.526 174.393 174.900 0.032 0.000 0.982 20 G CA 0.226 45.249 45.100 -0.128 0.000 0.641 20 G HN 0.607 nan 8.290 nan 0.000 0.527 21 H N 1.444 120.630 119.070 0.193 0.000 2.641 21 H HA 0.436 4.992 4.556 0.000 0.000 0.295 21 H C -2.168 173.360 175.328 0.334 0.000 1.070 21 H CA -2.081 54.107 56.048 0.233 0.000 1.257 21 H CB 1.331 31.240 29.762 0.244 0.000 1.393 21 H HN 0.281 nan 8.280 nan 0.000 0.464 22 P HA 0.136 nan 4.420 nan 0.000 0.272 22 P C -0.541 176.976 177.300 0.360 0.000 1.223 22 P CA -0.039 63.200 63.100 0.232 0.000 0.784 22 P CB 0.901 32.677 31.700 0.126 0.000 0.923 23 F N -1.339 118.704 119.950 0.156 0.000 2.817 23 F HA 0.819 5.346 4.527 0.000 0.000 0.317 23 F C -2.100 173.778 175.800 0.130 0.000 1.168 23 F CA -1.428 56.660 58.000 0.147 0.000 0.911 23 F CB 0.774 39.890 39.000 0.192 0.000 1.337 23 F HN 0.537 nan 8.300 nan 0.000 0.464 24 A N 1.547 124.549 122.820 0.304 0.000 2.547 24 A HA 0.840 5.160 4.320 0.000 0.000 0.297 24 A C -1.791 175.966 177.584 0.287 0.000 1.056 24 A CA -0.661 51.484 52.037 0.180 0.000 0.688 24 A CB 1.346 20.401 19.000 0.093 0.000 1.282 24 A HN 0.861 nan 8.150 nan 0.000 0.400 25 I N 1.145 121.888 120.570 0.289 0.000 2.619 25 I HA 0.416 4.586 4.170 0.000 0.000 0.292 25 I C -0.609 175.637 176.117 0.215 0.000 1.100 25 I CA -0.430 61.039 61.300 0.282 0.000 1.043 25 I CB 2.564 40.810 38.000 0.410 0.000 1.239 25 I HN 0.753 nan 8.210 nan 0.000 0.420 26 E N 3.195 123.474 120.200 0.132 0.000 2.227 26 E HA 0.732 5.082 4.350 0.000 0.000 0.268 26 E C -0.510 176.113 176.600 0.038 0.000 0.907 26 E CA -0.865 55.593 56.400 0.097 0.000 0.786 26 E CB 2.888 32.630 29.700 0.071 0.000 1.191 26 E HN 0.762 nan 8.360 nan 0.000 0.411 27 G N 0.202 109.022 108.800 0.033 0.000 2.605 27 G HA2 0.593 4.553 3.960 0.000 0.000 0.296 27 G HA3 0.593 4.553 3.960 0.000 0.000 0.296 27 G C -1.346 173.553 174.900 -0.002 0.000 1.304 27 G CA -0.533 44.558 45.100 -0.016 0.000 0.941 27 G HN 0.291 nan 8.290 nan 0.000 0.475 28 V N 0.333 120.241 119.914 -0.009 0.000 2.610 28 V HA 0.807 4.927 4.120 0.000 0.000 0.298 28 V C 0.403 176.495 176.094 -0.002 0.000 1.067 28 V CA 0.217 62.512 62.300 -0.007 0.000 0.894 28 V CB 1.300 33.121 31.823 -0.003 0.000 1.015 28 V HN 1.321 nan 8.190 nan 0.000 0.432 29 G N 3.891 112.690 108.800 -0.002 0.000 2.975 29 G HA2 0.921 4.881 3.960 0.000 0.000 0.291 29 G HA3 0.921 4.881 3.960 0.000 0.000 0.291 29 G C -1.791 173.115 174.900 0.010 0.000 1.334 29 G CA -0.645 44.456 45.100 0.000 0.000 0.843 29 G HN 0.903 nan 8.290 nan 0.000 0.548 30 L N -2.725 118.493 121.223 -0.008 0.000 2.540 30 L HA 1.008 5.348 4.340 0.000 0.000 0.256 30 L C -0.009 176.841 176.870 -0.032 0.000 1.001 30 L CA -0.741 54.117 54.840 0.029 0.000 0.843 30 L CB 1.437 43.517 42.059 0.035 0.000 1.436 30 L HN 1.338 nan 8.230 nan 0.000 0.410 31 G N 0.083 108.944 108.800 0.101 0.000 2.608 31 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 31 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 31 G C -1.897 173.220 174.900 0.361 0.000 1.425 31 G CA -0.991 44.176 45.100 0.112 0.000 0.787 31 G HN 0.517 nan 8.290 nan 0.000 0.484 32 K N 1.532 122.124 120.400 0.321 0.000 2.464 32 K HA 0.324 4.644 4.320 0.000 0.000 0.252 32 K C -2.041 174.708 176.600 0.248 0.000 1.000 32 K CA -1.671 54.755 56.287 0.231 0.000 0.951 32 K CB 2.981 35.583 32.500 0.169 0.000 1.183 32 K HN 0.081 nan 8.250 nan 0.000 0.445 33 P HA -0.117 nan 4.420 nan 0.000 0.217 33 P C 0.455 177.679 177.300 -0.125 0.000 1.150 33 P CA 1.115 64.070 63.100 -0.241 0.000 0.832 33 P CB 0.139 31.450 31.700 -0.649 0.000 0.787 34 F N -0.061 119.957 119.950 0.114 0.000 2.456 34 F HA -0.013 4.514 4.527 0.000 0.000 0.298 34 F C 1.958 177.834 175.800 0.126 0.000 1.104 34 F CA 0.560 58.625 58.000 0.107 0.000 1.435 34 F CB -0.405 38.644 39.000 0.082 0.000 1.078 34 F HN -0.044 nan 8.300 nan 0.000 0.546 35 E N -0.035 120.333 120.200 0.279 0.000 2.472 35 E HA 0.120 4.470 4.350 0.000 0.000 0.196 35 E C 1.578 178.342 176.600 0.274 0.000 1.033 35 E CA 0.537 57.082 56.400 0.243 0.000 0.886 35 E CB 0.248 30.062 29.700 0.191 0.000 0.944 35 E HN 0.368 nan 8.360 nan 0.000 0.492 36 G N 2.415 111.370 108.800 0.259 0.000 2.249 36 G HA2 -0.311 3.649 3.960 0.000 0.000 0.273 36 G HA3 -0.311 3.649 3.960 0.000 0.000 0.273 36 G C -0.050 175.066 174.900 0.359 0.000 1.036 36 G CA 0.836 46.088 45.100 0.253 0.000 0.824 36 G HN 0.145 nan 8.290 nan 0.000 0.504 37 K N -0.214 120.372 120.400 0.309 0.000 2.427 37 K HA 0.680 5.000 4.320 0.000 0.000 0.252 37 K C 0.014 176.646 176.600 0.054 0.000 0.931 37 K CA -0.656 55.742 56.287 0.185 0.000 0.793 37 K CB 1.635 34.179 32.500 0.074 0.000 1.211 37 K HN 0.547 nan 8.250 nan 0.000 0.426 38 Q N 0.081 119.818 119.800 -0.104 0.000 2.575 38 Q HA 0.685 5.025 4.340 0.000 0.000 0.290 38 Q C -1.632 174.233 176.000 -0.225 0.000 0.963 38 Q CA -0.989 54.636 55.803 -0.297 0.000 0.783 38 Q CB 2.084 30.357 28.738 -0.774 0.000 1.467 38 Q HN 0.559 nan 8.270 nan 0.000 0.402 39 S N 0.966 116.561 115.700 -0.175 0.000 2.550 39 S HA 0.862 5.332 4.470 0.000 0.000 0.270 39 S C -0.744 173.872 174.600 0.025 0.000 1.145 39 S CA -0.699 57.498 58.200 -0.005 0.000 0.852 39 S CB 1.731 64.924 63.200 -0.012 0.000 1.119 39 S HN 0.943 nan 8.310 nan 0.000 0.465 40 M N 0.475 120.130 119.600 0.092 0.000 2.603 40 M HA 0.638 5.118 4.480 0.000 0.000 0.275 40 M C -2.364 173.955 176.300 0.033 0.000 1.226 40 M CA -0.676 54.650 55.300 0.044 0.000 0.870 40 M CB 1.984 34.605 32.600 0.036 0.000 1.716 40 M HN 0.405 nan 8.290 nan 0.000 0.482 41 D N 2.970 123.371 120.400 0.003 0.000 2.349 41 D HA 0.636 5.276 4.640 0.000 0.000 0.232 41 D C -1.173 175.101 176.300 -0.043 0.000 1.071 41 D CA -0.122 53.869 54.000 -0.016 0.000 0.832 41 D CB 2.136 42.930 40.800 -0.011 0.000 1.086 41 D HN 0.553 nan 8.370 nan 0.000 0.504 42 L N 2.103 123.288 121.223 -0.064 0.000 2.317 42 L HA 0.464 4.804 4.340 0.000 0.000 0.281 42 L C 0.097 176.951 176.870 -0.027 0.000 1.024 42 L CA -0.763 54.020 54.840 -0.094 0.000 0.810 42 L CB 1.338 43.295 42.059 -0.171 0.000 1.240 42 L HN 0.014 nan 8.230 nan 0.000 0.427 43 K N 1.874 122.278 120.400 0.007 0.000 2.471 43 K HA 0.431 4.751 4.320 0.000 0.000 0.252 43 K C -1.270 175.385 176.600 0.092 0.000 0.938 43 K CA -0.494 55.816 56.287 0.038 0.000 0.796 43 K CB 1.880 34.394 32.500 0.024 0.000 1.161 43 K HN 0.247 nan 8.250 nan 0.000 0.425 44 V N 6.389 126.371 119.914 0.113 0.000 2.446 44 V HA 0.105 4.225 4.120 0.000 0.000 0.276 44 V C 0.862 177.027 176.094 0.119 0.000 1.030 44 V CA 0.013 62.406 62.300 0.156 0.000 1.033 44 V CB 0.967 32.874 31.823 0.142 0.000 0.993 44 V HN 0.710 nan 8.190 nan 0.000 0.477 45 K N 3.155 123.636 120.400 0.136 0.000 2.352 45 K HA 0.324 4.644 4.320 0.000 0.000 0.194 45 K C 0.365 177.027 176.600 0.103 0.000 1.038 45 K CA 0.351 56.699 56.287 0.101 0.000 1.023 45 K CB 0.697 33.252 32.500 0.091 0.000 0.840 45 K HN 0.752 nan 8.250 nan 0.000 0.519 46 E N -2.011 118.274 120.200 0.141 0.000 2.390 46 E HA 0.388 4.738 4.350 0.000 0.000 0.280 46 E C -0.237 176.480 176.600 0.195 0.000 0.992 46 E CA -0.003 56.480 56.400 0.137 0.000 0.790 46 E CB 1.978 31.749 29.700 0.119 0.000 1.248 46 E HN 0.053 nan 8.360 nan 0.000 0.447 47 G N 0.956 109.852 108.800 0.160 0.000 2.234 47 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 47 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 47 G C 0.587 175.544 174.900 0.095 0.000 0.987 47 G CA -0.041 45.170 45.100 0.184 0.000 0.625 47 G HN 0.785 nan 8.290 nan 0.000 0.532 48 G N 1.321 110.166 108.800 0.076 0.000 2.491 48 G HA2 0.515 4.475 3.960 0.000 0.000 0.242 48 G HA3 0.515 4.475 3.960 0.000 0.000 0.242 48 G C -1.071 173.829 174.900 -0.001 0.000 1.266 48 G CA 0.181 45.293 45.100 0.021 0.000 0.844 48 G HN 0.452 nan 8.290 nan 0.000 0.571 49 P HA 0.212 nan 4.420 nan 0.000 0.281 49 P C 0.072 177.287 177.300 -0.141 0.000 1.252 49 P CA -0.440 62.623 63.100 -0.062 0.000 0.778 49 P CB 1.234 32.903 31.700 -0.051 0.000 0.895 50 L N 5.974 127.051 121.223 -0.243 0.000 2.513 50 L HA 0.043 4.383 4.340 0.000 0.000 0.272 50 L C -0.882 175.643 176.870 -0.575 0.000 1.187 50 L CA -1.055 53.441 54.840 -0.572 0.000 0.895 50 L CB 0.168 41.668 42.059 -0.932 0.000 1.147 50 L HN 0.310 nan 8.230 nan 0.000 0.483 51 P HA 0.043 nan 4.420 nan 0.000 0.255 51 P C -0.691 176.508 177.300 -0.168 0.000 1.357 51 P CA 0.265 63.232 63.100 -0.222 0.000 0.839 51 P CB -0.154 31.531 31.700 -0.024 0.000 1.356 52 F N -2.718 117.132 119.950 -0.167 0.000 2.685 52 F HA 0.757 5.284 4.527 0.000 0.000 0.315 52 F C -0.767 174.854 175.800 -0.298 0.000 1.126 52 F CA -2.606 55.247 58.000 -0.245 0.000 0.950 52 F CB 0.313 39.138 39.000 -0.292 0.000 1.360 52 F HN -0.210 nan 8.300 nan 0.000 0.469 53 A N 1.320 124.118 122.820 -0.036 0.000 2.526 53 A HA 0.087 4.407 4.320 0.000 0.000 0.267 53 A C 0.468 178.030 177.584 -0.036 0.000 1.095 53 A CA -0.066 51.877 52.037 -0.157 0.000 0.775 53 A CB -1.097 17.786 19.000 -0.194 0.000 1.036 53 A HN 0.964 nan 8.150 nan 0.000 0.510 54 Y N 2.040 122.113 120.300 -0.378 0.000 2.298 54 Y HA -0.253 4.297 4.550 0.000 0.000 0.287 54 Y C 1.623 177.512 175.900 -0.019 0.000 1.164 54 Y CA 2.440 60.404 58.100 -0.226 0.000 1.229 54 Y CB 0.138 38.341 38.460 -0.428 0.000 0.977 54 Y HN 0.791 nan 8.280 nan 0.000 0.538 55 D N 0.394 120.839 120.400 0.074 0.000 2.182 55 D HA -0.226 4.414 4.640 0.000 0.000 0.201 55 D C 2.156 178.697 176.300 0.401 0.000 0.986 55 D CA 1.829 55.922 54.000 0.155 0.000 0.847 55 D CB -0.521 40.170 40.800 -0.182 0.000 0.942 55 D HN 0.689 nan 8.370 nan 0.000 0.467 56 I N -1.972 118.754 120.570 0.261 0.000 2.700 56 I HA -0.155 4.015 4.170 0.000 0.000 0.261 56 I C 1.742 178.103 176.117 0.407 0.000 1.219 56 I CA 0.978 62.584 61.300 0.510 0.000 1.463 56 I CB -0.290 37.868 38.000 0.265 0.000 1.092 56 I HN -0.088 nan 8.210 nan 0.000 0.452 57 L N 1.109 122.361 121.223 0.048 0.000 2.463 57 L HA 0.022 4.362 4.340 0.000 0.000 0.219 57 L C 2.803 179.649 176.870 -0.040 0.000 1.088 57 L CA 0.989 55.658 54.840 -0.285 0.000 0.849 57 L CB -0.783 40.904 42.059 -0.620 0.000 1.012 57 L HN 0.349 nan 8.230 nan 0.000 0.468 58 T N -2.752 111.982 114.554 0.300 0.000 2.699 58 T HA -0.262 4.088 4.350 0.000 0.000 0.268 58 T C 1.873 176.746 174.700 0.289 0.000 1.036 58 T CA 1.991 64.361 62.100 0.448 0.000 1.147 58 T CB -1.090 68.101 68.868 0.538 0.000 0.862 58 T HN 0.448 nan 8.240 nan 0.000 0.446 59 T N -0.524 114.122 114.554 0.153 0.000 3.155 59 T HA 0.101 4.451 4.350 0.000 0.000 0.264 59 T C 1.695 176.440 174.700 0.074 0.000 1.160 59 T CA 0.567 62.676 62.100 0.015 0.000 1.075 59 T CB -0.603 68.216 68.868 -0.083 0.000 0.921 59 T HN 0.330 nan 8.240 nan 0.000 0.533 60 V N -0.465 119.510 119.914 0.102 0.000 3.471 60 V HA 0.323 4.443 4.120 0.000 0.000 0.258 60 V C 0.814 176.973 176.094 0.108 0.000 1.192 60 V CA 0.050 62.450 62.300 0.168 0.000 1.116 60 V CB -0.631 31.254 31.823 0.103 0.000 0.792 60 V HN 0.345 nan 8.190 nan 0.000 0.459 66 R N 1.957 122.361 120.500 -0.160 0.000 2.369 66 R HA 0.185 4.525 4.340 0.000 0.000 0.200 66 R C 0.923 176.980 176.300 -0.404 0.000 1.046 66 R CA 0.575 56.316 56.100 -0.599 0.000 1.057 66 R CB -0.539 28.623 30.300 -1.897 0.000 0.888 66 R HN 0.482 nan 8.270 nan 0.000 0.474 67 V N -0.291 119.492 119.914 -0.218 0.000 2.548 67 V HA -0.096 4.024 4.120 0.000 0.000 0.249 67 V C 0.596 176.486 176.094 -0.339 0.000 1.055 67 V CA 1.121 63.240 62.300 -0.301 0.000 1.065 67 V CB -0.387 31.026 31.823 -0.683 0.000 0.681 67 V HN 0.159 nan 8.190 nan 0.000 0.462 68 F N 1.262 121.178 119.950 -0.057 0.000 2.659 68 F HA 0.562 5.089 4.527 0.000 0.000 0.360 68 F C 0.459 176.281 175.800 0.035 0.000 1.218 68 F CA 0.245 58.247 58.000 0.003 0.000 1.317 68 F CB -0.314 38.705 39.000 0.031 0.000 1.697 68 F HN 0.066 nan 8.300 nan 0.000 0.637 69 A N 1.594 124.513 122.820 0.164 0.000 2.459 69 A HA 0.429 4.750 4.320 0.000 0.000 0.296 69 A C -0.749 176.945 177.584 0.183 0.000 1.039 69 A CA -1.040 51.071 52.037 0.122 0.000 0.698 69 A CB 1.126 20.169 19.000 0.072 0.000 1.261 69 A HN 0.298 nan 8.150 nan 0.000 0.405 70 K N 2.578 123.033 120.400 0.092 0.000 2.278 70 K HA 0.309 4.629 4.320 0.000 0.000 0.289 70 K C -1.536 175.111 176.600 0.078 0.000 1.080 70 K CA 0.191 56.560 56.287 0.137 0.000 0.934 70 K CB -0.010 32.555 32.500 0.107 0.000 1.093 70 K HN 0.633 nan 8.250 nan 0.000 0.459 71 Y N 4.904 125.268 120.300 0.105 0.000 2.328 71 Y HA 0.267 4.817 4.550 0.000 0.000 0.337 71 Y C -1.790 174.152 175.900 0.069 0.000 1.008 71 Y CA -1.899 56.250 58.100 0.083 0.000 1.129 71 Y CB 1.270 39.778 38.460 0.080 0.000 1.185 71 Y HN 0.629 nan 8.280 nan 0.000 0.476 72 P HA 0.155 nan 4.420 nan 0.000 0.276 72 P C 0.019 177.388 177.300 0.114 0.000 1.261 72 P CA -0.321 62.847 63.100 0.113 0.000 0.800 72 P CB 1.012 32.758 31.700 0.076 0.000 1.066 73 E N 0.487 120.729 120.200 0.070 0.000 2.204 73 E HA -0.144 4.206 4.350 0.000 0.000 0.194 73 E C 1.437 178.061 176.600 0.040 0.000 0.989 73 E CA 0.890 57.318 56.400 0.047 0.000 0.824 73 E CB -0.614 29.101 29.700 0.025 0.000 0.756 73 E HN 0.452 nan 8.360 nan 0.000 0.477 74 N N 0.698 119.424 118.700 0.044 0.000 2.550 74 N HA -0.094 4.646 4.740 0.000 0.000 0.186 74 N C 0.087 175.614 175.510 0.029 0.000 1.110 74 N CA 0.523 53.594 53.050 0.035 0.000 0.912 74 N CB 0.256 38.768 38.487 0.041 0.000 0.968 74 N HN 0.097 nan 8.380 nan 0.000 0.448 75 I N 1.133 121.729 120.570 0.044 0.000 2.530 75 I HA 0.312 4.482 4.170 0.000 0.000 0.297 75 I C -0.075 176.039 176.117 -0.006 0.000 1.011 75 I CA -1.147 60.158 61.300 0.009 0.000 1.107 75 I CB 1.913 39.949 38.000 0.061 0.000 1.285 75 I HN -0.300 nan 8.210 nan 0.000 0.436 76 V N 4.062 123.908 119.914 -0.113 0.000 2.488 76 V HA 0.079 4.199 4.120 0.000 0.000 0.277 76 V C 0.209 176.120 176.094 -0.304 0.000 1.046 76 V CA -0.161 62.049 62.300 -0.150 0.000 0.986 76 V CB 1.149 32.894 31.823 -0.131 0.000 0.989 76 V HN 0.649 nan 8.190 nan 0.000 0.475 77 D N 3.872 124.046 120.400 -0.376 0.000 2.468 77 D HA 0.055 4.695 4.640 0.000 0.000 0.218 77 D C 0.606 176.625 176.300 -0.468 0.000 1.155 77 D CA -0.248 53.330 54.000 -0.705 0.000 0.924 77 D CB 0.487 40.955 40.800 -0.554 0.000 1.029 77 D HN 0.584 nan 8.370 nan 0.000 0.515 78 Y N 4.007 123.873 120.300 -0.723 0.000 2.224 78 Y HA -0.223 4.327 4.550 0.000 0.000 0.289 78 Y C 1.058 176.479 175.900 -0.799 0.000 1.146 78 Y CA 1.653 59.303 58.100 -0.751 0.000 1.182 78 Y CB -0.084 37.805 38.460 -0.953 0.000 0.983 78 Y HN 0.301 nan 8.280 nan 0.000 0.524 79 F N 0.393 120.152 119.950 -0.320 0.000 2.060 79 F HA -0.111 4.416 4.527 0.000 0.000 0.295 79 F C 2.318 178.033 175.800 -0.141 0.000 1.120 79 F CA 1.678 59.433 58.000 -0.408 0.000 1.205 79 F CB -0.966 37.791 39.000 -0.405 0.000 0.986 79 F HN -0.203 nan 8.300 nan 0.000 0.470 80 K N 0.177 120.605 120.400 0.046 0.000 2.103 80 K HA -0.226 4.094 4.320 0.000 0.000 0.207 80 K C 1.955 178.638 176.600 0.138 0.000 1.048 80 K CA 1.701 58.051 56.287 0.105 0.000 0.930 80 K CB -0.456 32.072 32.500 0.046 0.000 0.716 80 K HN 0.439 nan 8.250 nan 0.000 0.444 81 Q N 0.331 120.117 119.800 -0.023 0.000 2.291 81 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 81 Q C 2.139 178.098 176.000 -0.069 0.000 0.970 81 Q CA 1.446 57.219 55.803 -0.050 0.000 0.876 81 Q CB -0.030 28.627 28.738 -0.136 0.000 0.935 81 Q HN 0.372 nan 8.270 nan 0.000 0.455 82 S N -0.125 115.487 115.700 -0.147 0.000 2.442 82 S HA -0.094 4.376 4.470 0.000 0.000 0.236 82 S C 0.545 175.000 174.600 -0.241 0.000 1.007 82 S CA 0.327 58.362 58.200 -0.274 0.000 0.965 82 S CB -0.260 62.685 63.200 -0.424 0.000 0.773 82 S HN 0.099 nan 8.310 nan 0.000 0.504 83 F N 2.707 122.678 119.950 0.034 0.000 2.375 83 F HA 0.388 4.915 4.527 0.000 0.000 0.313 83 F C -0.842 174.978 175.800 0.034 0.000 1.176 83 F CA -2.186 55.859 58.000 0.076 0.000 1.142 83 F CB 0.100 39.183 39.000 0.139 0.000 1.275 83 F HN -0.124 nan 8.300 nan 0.000 0.544 84 P HA -0.145 nan 4.420 nan 0.000 0.225 84 P C 0.678 178.068 177.300 0.150 0.000 1.148 84 P CA 1.329 64.585 63.100 0.261 0.000 0.779 84 P CB 0.202 31.986 31.700 0.140 0.000 0.780 85 E N 0.326 120.521 120.200 -0.008 0.000 2.085 85 E HA 0.058 4.408 4.350 0.000 0.000 0.194 85 E C 1.447 177.894 176.600 -0.256 0.000 0.994 85 E CA 1.494 57.835 56.400 -0.098 0.000 0.801 85 E CB -0.916 28.722 29.700 -0.104 0.000 0.743 85 E HN 0.395 nan 8.360 nan 0.000 0.453 86 G N -0.916 107.471 108.800 -0.687 0.000 2.698 86 G HA2 -0.091 3.869 3.960 0.000 0.000 0.225 86 G HA3 -0.091 3.869 3.960 0.000 0.000 0.225 86 G C -0.758 173.908 174.900 -0.390 0.000 1.345 86 G CA -0.367 44.062 45.100 -1.119 0.000 0.871 86 G HN 0.365 nan 8.290 nan 0.000 0.540 87 Y N -2.163 117.929 120.300 -0.346 0.000 2.728 87 Y HA 0.898 5.448 4.550 0.000 0.000 0.330 87 Y C -0.003 175.938 175.900 0.067 0.000 1.234 87 Y CA -0.484 57.575 58.100 -0.069 0.000 1.070 87 Y CB 1.004 39.494 38.460 0.050 0.000 1.300 87 Y HN 2.001 nan 8.280 nan 0.000 0.467 88 S N 0.861 116.593 115.700 0.053 0.000 2.661 88 S HA 0.870 5.340 4.470 0.000 0.000 0.285 88 S C -1.794 172.946 174.600 0.233 0.000 1.138 88 S CA -0.404 57.737 58.200 -0.098 0.000 0.855 88 S CB 1.981 65.137 63.200 -0.073 0.000 1.136 88 S HN 1.522 nan 8.310 nan 0.000 0.484 89 W N 0.138 121.435 121.300 -0.005 0.000 3.248 89 W HA 0.700 5.360 4.660 0.000 0.000 0.311 89 W C -1.912 174.539 176.519 -0.112 0.000 1.258 89 W CA -0.730 56.608 57.345 -0.012 0.000 1.191 89 W CB 0.571 30.055 29.460 0.040 0.000 1.389 89 W HN 0.745 nan 8.180 nan 0.000 0.561 90 E N 2.195 122.575 120.200 0.301 0.000 2.222 90 E HA 0.595 4.945 4.350 0.000 0.000 0.267 90 E C -1.029 175.639 176.600 0.113 0.000 0.884 90 E CA -1.017 55.477 56.400 0.156 0.000 0.764 90 E CB 3.409 33.117 29.700 0.014 0.000 1.169 90 E HN 0.379 nan 8.360 nan 0.000 0.413 91 R N 1.372 121.921 120.500 0.081 0.000 2.725 91 R HA 0.520 4.860 4.340 0.000 0.000 0.277 91 R C -1.483 174.706 176.300 -0.186 0.000 0.987 91 R CA -0.530 55.507 56.100 -0.105 0.000 0.901 91 R CB 2.079 32.277 30.300 -0.170 0.000 1.207 91 R HN 0.490 nan 8.270 nan 0.000 0.463 92 S N 3.613 119.172 115.700 -0.236 0.000 2.473 92 S HA 0.554 5.024 4.470 0.000 0.000 0.307 92 S C -0.825 173.566 174.600 -0.348 0.000 1.094 92 S CA -0.686 57.372 58.200 -0.236 0.000 1.070 92 S CB 0.839 63.945 63.200 -0.157 0.000 1.019 92 S HN 0.580 nan 8.310 nan 0.000 0.480 93 M N 4.918 124.292 119.600 -0.376 0.000 1.999 93 M HA 0.311 4.791 4.480 0.000 0.000 0.299 93 M C -0.376 175.758 176.300 -0.276 0.000 0.900 93 M CA -0.132 54.860 55.300 -0.514 0.000 0.904 93 M CB 1.118 33.299 32.600 -0.698 0.000 1.477 93 M HN 0.601 nan 8.290 nan 0.000 0.403 94 N N 2.156 120.724 118.700 -0.221 0.000 2.414 94 N HA 0.311 5.051 4.740 0.000 0.000 0.256 94 N C -1.572 173.841 175.510 -0.162 0.000 1.029 94 N CA -0.367 52.613 53.050 -0.116 0.000 0.948 94 N CB 0.913 39.357 38.487 -0.072 0.000 1.102 94 N HN 0.408 nan 8.380 nan 0.000 0.496 95 Y N 1.259 121.541 120.300 -0.030 0.000 2.301 95 Y HA 0.070 4.620 4.550 0.000 0.000 0.325 95 Y C 1.705 177.595 175.900 -0.016 0.000 1.203 95 Y CA -0.526 57.538 58.100 -0.060 0.000 1.255 95 Y CB 1.047 39.519 38.460 0.018 0.000 1.232 95 Y HN 0.598 nan 8.280 nan 0.000 0.501 96 E N -0.181 120.085 120.200 0.110 0.000 2.267 96 E HA -0.219 4.131 4.350 0.000 0.000 0.197 96 E C 0.201 176.924 176.600 0.205 0.000 0.998 96 E CA 1.556 58.042 56.400 0.144 0.000 0.830 96 E CB -0.179 29.607 29.700 0.143 0.000 0.751 96 E HN 0.737 nan 8.360 nan 0.000 0.491 97 D N -0.473 120.121 120.400 0.323 0.000 2.358 97 D HA 0.129 4.769 4.640 0.000 0.000 0.224 97 D C 1.251 177.638 176.300 0.145 0.000 1.123 97 D CA 0.323 54.471 54.000 0.247 0.000 0.833 97 D CB 0.494 41.478 40.800 0.306 0.000 0.946 97 D HN 0.345 nan 8.370 nan 0.000 0.505 98 G N -0.547 108.313 108.800 0.101 0.000 2.258 98 G HA2 -0.186 3.775 3.960 0.000 0.000 0.233 98 G HA3 -0.186 3.775 3.960 0.000 0.000 0.233 98 G C 0.716 175.564 174.900 -0.087 0.000 1.006 98 G CA -0.128 44.979 45.100 0.012 0.000 0.620 98 G HN 0.778 nan 8.290 nan 0.000 0.511 99 G N 0.326 109.035 108.800 -0.152 0.000 2.398 99 G HA2 0.515 4.476 3.960 0.000 0.000 0.246 99 G HA3 0.515 4.476 3.960 0.000 0.000 0.246 99 G C -0.076 174.586 174.900 -0.396 0.000 1.289 99 G CA 0.159 44.865 45.100 -0.657 0.000 0.869 99 G HN 0.809 nan 8.290 nan 0.000 0.543 100 I N 0.867 121.163 120.570 -0.458 0.000 2.533 100 I HA 0.300 4.470 4.170 0.000 0.000 0.290 100 I C -0.540 175.451 176.117 -0.210 0.000 1.056 100 I CA -0.682 60.501 61.300 -0.195 0.000 1.057 100 I CB 2.258 40.163 38.000 -0.158 0.000 1.240 100 I HN 0.310 nan 8.210 nan 0.000 0.423 101 C N 6.384 125.616 119.300 -0.112 0.000 2.507 101 C HA 0.693 5.153 4.460 0.000 0.000 0.319 101 C C -0.103 174.669 174.990 -0.362 0.000 1.208 101 C CA -0.496 58.371 59.018 -0.253 0.000 1.619 101 C CB 1.607 29.241 27.740 -0.175 0.000 2.230 101 C HN 0.564 nan 8.230 nan 0.000 0.492 102 I N 2.423 122.712 120.570 -0.469 0.000 2.582 102 I HA 0.700 4.870 4.170 0.000 0.000 0.292 102 I C -0.020 175.840 176.117 -0.428 0.000 1.066 102 I CA -0.025 61.055 61.300 -0.366 0.000 1.053 102 I CB 1.739 39.594 38.000 -0.241 0.000 1.241 102 I HN 0.791 nan 8.210 nan 0.000 0.421 103 A N 3.475 126.134 122.820 -0.268 0.000 2.566 103 A HA 0.963 5.283 4.320 0.000 0.000 0.292 103 A C -0.708 176.793 177.584 -0.137 0.000 1.112 103 A CA -0.544 51.383 52.037 -0.183 0.000 0.707 103 A CB 2.149 21.112 19.000 -0.062 0.000 1.302 103 A HN 0.661 nan 8.150 nan 0.000 0.409 104 T N -0.937 113.433 114.554 -0.306 0.000 2.900 104 T HA 0.714 5.064 4.350 0.000 0.000 0.303 104 T C -1.278 172.941 174.700 -0.801 0.000 1.142 104 T CA -0.761 61.045 62.100 -0.490 0.000 1.007 104 T CB 1.833 70.532 68.868 -0.281 0.000 1.156 104 T HN 0.892 nan 8.240 nan 0.000 0.490 105 N N 0.943 118.959 118.700 -1.139 0.000 2.425 105 N HA 0.309 5.049 4.740 0.000 0.000 0.289 105 N C -2.216 172.874 175.510 -0.700 0.000 1.074 105 N CA -0.461 51.985 53.050 -1.006 0.000 0.905 105 N CB 2.371 39.972 38.487 -1.476 0.000 1.586 105 N HN 0.849 nan 8.380 nan 0.000 0.490 106 D N 4.216 124.396 120.400 -0.367 0.000 2.303 106 D HA 0.358 4.998 4.640 0.000 0.000 0.236 106 D C -0.584 175.649 176.300 -0.112 0.000 1.068 106 D CA -0.242 53.623 54.000 -0.225 0.000 0.830 106 D CB 0.921 41.645 40.800 -0.125 0.000 1.109 106 D HN 0.528 nan 8.370 nan 0.000 0.496 107 I N 3.313 123.809 120.570 -0.123 0.000 2.362 107 I HA 0.230 4.400 4.170 0.000 0.000 0.289 107 I C 0.569 176.829 176.117 0.238 0.000 0.994 107 I CA -0.526 60.851 61.300 0.128 0.000 1.158 107 I CB 1.913 39.956 38.000 0.071 0.000 1.315 107 I HN 0.288 nan 8.210 nan 0.000 0.451 108 T N 3.482 118.244 114.554 0.346 0.000 2.910 108 T HA 0.746 5.096 4.350 0.000 0.000 0.287 108 T C -0.844 174.140 174.700 0.474 0.000 1.050 108 T CA -0.855 61.453 62.100 0.346 0.000 1.011 108 T CB 2.327 71.299 68.868 0.174 0.000 1.195 108 T HN 0.274 nan 8.240 nan 0.000 0.540 109 L N 1.009 122.463 121.223 0.384 0.000 2.365 109 L HA 0.829 5.169 4.340 0.000 0.000 0.273 109 L C -1.706 175.211 176.870 0.079 0.000 1.000 109 L CA -0.503 54.462 54.840 0.208 0.000 0.819 109 L CB 1.760 43.952 42.059 0.222 0.000 1.284 109 L HN 0.944 nan 8.230 nan 0.000 0.418 110 D N 3.521 123.912 120.400 -0.014 0.000 2.476 110 D HA 0.598 5.238 4.640 0.000 0.000 0.251 110 D C 0.521 176.782 176.300 -0.065 0.000 1.291 110 D CA 0.848 54.838 54.000 -0.018 0.000 0.939 110 D CB 1.252 42.053 40.800 0.000 0.000 1.221 110 D HN 0.971 nan 8.370 nan 0.000 0.567 111 G N 4.535 113.301 108.800 -0.057 0.000 2.602 111 G HA2 -0.326 3.634 3.960 0.000 0.000 0.310 111 G HA3 -0.326 3.634 3.960 0.000 0.000 0.310 111 G C 0.534 175.356 174.900 -0.130 0.000 1.183 111 G CA 0.703 45.761 45.100 -0.069 0.000 0.979 111 G HN 0.715 nan 8.290 nan 0.000 0.545 112 D N -0.086 120.231 120.400 -0.139 0.000 2.463 112 D HA 0.383 5.023 4.640 0.000 0.000 0.224 112 D C 0.300 176.439 176.300 -0.268 0.000 1.174 112 D CA 0.410 54.288 54.000 -0.203 0.000 0.829 112 D CB -0.252 40.479 40.800 -0.116 0.000 0.993 112 D HN 0.676 nan 8.370 nan 0.000 0.497 113 C N 0.890 120.035 119.300 -0.258 0.000 2.369 113 C HA 0.629 5.089 4.460 0.000 0.000 0.322 113 C C -0.545 174.312 174.990 -0.221 0.000 1.258 113 C CA -0.906 57.990 59.018 -0.204 0.000 1.487 113 C CB -0.780 26.912 27.740 -0.081 0.000 2.165 113 C HN 0.204 nan 8.230 nan 0.000 0.483 114 F N 5.372 125.315 119.950 -0.012 0.000 2.389 114 F HA 0.590 5.117 4.527 0.000 0.000 0.337 114 F C 0.734 176.475 175.800 -0.098 0.000 1.112 114 F CA -0.206 57.801 58.000 0.012 0.000 1.192 114 F CB 0.707 39.774 39.000 0.111 0.000 1.185 114 F HN 0.295 nan 8.300 nan 0.000 0.552 115 I N 3.199 123.896 120.570 0.212 0.000 2.466 115 I HA 0.255 4.425 4.170 0.000 0.000 0.289 115 I C -1.380 174.883 176.117 0.243 0.000 1.026 115 I CA -0.920 60.427 61.300 0.079 0.000 1.078 115 I CB 1.662 39.716 38.000 0.091 0.000 1.249 115 I HN 0.385 nan 8.210 nan 0.000 0.429 116 Y N 3.669 124.048 120.300 0.132 0.000 2.364 116 Y HA 0.420 4.970 4.550 0.000 0.000 0.340 116 Y C 0.112 176.028 175.900 0.027 0.000 0.975 116 Y CA -1.701 56.437 58.100 0.064 0.000 1.089 116 Y CB 1.113 39.623 38.460 0.085 0.000 1.192 116 Y HN 0.471 nan 8.280 nan 0.000 0.454 117 E N 4.225 124.497 120.200 0.121 0.000 2.073 117 E HA 0.545 4.895 4.350 0.000 0.000 0.269 117 E C -1.421 175.159 176.600 -0.034 0.000 0.917 117 E CA -0.289 56.138 56.400 0.044 0.000 0.757 117 E CB 0.523 30.225 29.700 0.004 0.000 1.111 117 E HN 0.700 nan 8.360 nan 0.000 0.410 118 I N 3.412 123.979 120.570 -0.005 0.000 2.460 118 I HA 0.435 4.605 4.170 0.000 0.000 0.298 118 I C -0.166 175.912 176.117 -0.064 0.000 0.989 118 I CA -0.925 60.326 61.300 -0.081 0.000 1.173 118 I CB 1.675 39.657 38.000 -0.031 0.000 1.338 118 I HN 0.357 nan 8.210 nan 0.000 0.456 119 R N 5.563 126.001 120.500 -0.103 0.000 2.513 119 R HA 0.554 4.894 4.340 0.000 0.000 0.301 119 R C -2.063 174.226 176.300 -0.018 0.000 0.968 119 R CA -0.529 55.527 56.100 -0.074 0.000 0.872 119 R CB 1.004 31.242 30.300 -0.104 0.000 1.177 119 R HN 0.519 nan 8.270 nan 0.000 0.444 120 F N 2.879 122.740 119.950 -0.149 0.000 2.539 120 F HA 0.501 5.028 4.527 0.000 0.000 0.318 120 F C -1.362 174.399 175.800 -0.065 0.000 1.135 120 F CA -0.451 57.497 58.000 -0.088 0.000 0.915 120 F CB 1.936 40.922 39.000 -0.024 0.000 1.176 120 F HN 0.639 nan 8.300 nan 0.000 0.440 121 D N 3.062 123.300 120.400 -0.270 0.000 2.819 121 D HA 0.680 5.320 4.640 0.000 0.000 0.232 121 D C -0.869 175.296 176.300 -0.225 0.000 1.160 121 D CA -0.495 53.441 54.000 -0.106 0.000 0.858 121 D CB 2.292 43.030 40.800 -0.102 0.000 1.610 121 D HN 0.790 nan 8.370 nan 0.000 0.481 122 G N -0.094 108.695 108.800 -0.019 0.000 2.706 122 G HA2 0.645 4.605 3.960 0.000 0.000 0.297 122 G HA3 0.645 4.605 3.960 0.000 0.000 0.297 122 G C -1.007 173.875 174.900 -0.030 0.000 1.403 122 G CA -0.768 44.317 45.100 -0.024 0.000 0.954 122 G HN 0.563 nan 8.290 nan 0.000 0.500 123 V N -1.238 118.575 119.914 -0.169 0.000 3.167 123 V HA 0.700 4.820 4.120 0.000 0.000 0.310 123 V C 0.340 176.262 176.094 -0.287 0.000 1.207 123 V CA -1.118 61.090 62.300 -0.153 0.000 1.059 123 V CB 1.752 33.503 31.823 -0.119 0.000 1.079 123 V HN 0.827 nan 8.190 nan 0.000 0.446 124 N N -0.678 117.925 118.700 -0.161 0.000 2.708 124 N HA -0.204 4.536 4.740 0.000 0.000 0.249 124 N C -0.758 174.663 175.510 -0.148 0.000 1.097 124 N CA 1.068 54.036 53.050 -0.138 0.000 0.710 124 N CB -1.290 37.115 38.487 -0.138 0.000 1.032 124 N HN 0.704 nan 8.380 nan 0.000 0.551 125 F N 1.328 121.256 119.950 -0.036 0.000 2.444 125 F HA 0.269 4.796 4.527 0.000 0.000 0.360 125 F C -1.408 174.379 175.800 -0.022 0.000 1.106 125 F CA -2.039 55.937 58.000 -0.039 0.000 1.170 125 F CB 0.408 39.363 39.000 -0.075 0.000 1.113 125 F HN -0.130 nan 8.300 nan 0.000 0.521 126 P HA -0.000 nan 4.420 nan 0.000 0.264 126 P C 0.191 177.537 177.300 0.077 0.000 1.183 126 P CA 0.226 63.383 63.100 0.094 0.000 0.763 126 P CB 0.817 32.559 31.700 0.070 0.000 0.807 127 A N 3.888 126.742 122.820 0.057 0.000 1.972 127 A HA -0.217 4.103 4.320 0.000 0.000 0.219 127 A C 1.455 179.048 177.584 0.015 0.000 1.169 127 A CA 1.989 54.052 52.037 0.043 0.000 0.635 127 A CB -1.125 17.899 19.000 0.041 0.000 0.810 127 A HN 0.731 nan 8.150 nan 0.000 0.446 128 N N -0.554 118.150 118.700 0.007 0.000 2.280 128 N HA 0.264 5.004 4.740 0.000 0.000 0.192 128 N C 0.805 176.291 175.510 -0.040 0.000 1.109 128 N CA 0.523 53.565 53.050 -0.014 0.000 0.855 128 N CB -0.383 38.099 38.487 -0.008 0.000 0.974 128 N HN 0.289 nan 8.380 nan 0.000 0.482 129 G N 0.746 109.521 108.800 -0.041 0.000 2.653 129 G HA2 0.244 4.204 3.960 0.000 0.000 0.265 129 G HA3 0.244 4.204 3.960 0.000 0.000 0.265 129 G C -1.530 173.261 174.900 -0.183 0.000 1.237 129 G CA -1.116 43.924 45.100 -0.101 0.000 0.946 129 G HN 0.012 nan 8.290 nan 0.000 0.522 130 P HA -0.028 nan 4.420 nan 0.000 0.219 130 P C 1.962 179.080 177.300 -0.304 0.000 1.150 130 P CA 0.260 63.142 63.100 -0.363 0.000 0.814 130 P CB 0.146 31.464 31.700 -0.636 0.000 0.787 131 V N -0.559 119.152 119.914 -0.339 0.000 2.239 131 V HA -0.212 3.908 4.120 0.000 0.000 0.242 131 V C 2.334 178.274 176.094 -0.256 0.000 1.038 131 V CA 1.770 63.846 62.300 -0.375 0.000 1.002 131 V CB -1.160 30.189 31.823 -0.791 0.000 0.641 131 V HN 0.044 nan 8.190 nan 0.000 0.449 132 M N -0.385 119.098 119.600 -0.194 0.000 2.279 132 M HA -0.148 4.332 4.480 0.000 0.000 0.264 132 M C 1.985 178.243 176.300 -0.070 0.000 1.062 132 M CA 1.454 56.709 55.300 -0.075 0.000 1.099 132 M CB -1.230 31.366 32.600 -0.006 0.000 1.394 132 M HN 0.444 nan 8.290 nan 0.000 0.426 133 Q N 0.117 119.858 119.800 -0.098 0.000 2.392 133 Q HA 0.065 4.405 4.340 0.000 0.000 0.203 133 Q C -0.296 175.642 176.000 -0.104 0.000 0.917 133 Q CA -0.128 55.624 55.803 -0.086 0.000 0.939 133 Q CB 0.360 29.049 28.738 -0.082 0.000 1.063 133 Q HN 0.411 nan 8.270 nan 0.000 0.516 134 K N 0.613 120.931 120.400 -0.137 0.000 3.393 134 K HA -0.208 4.112 4.320 0.000 0.000 0.272 134 K C -0.187 176.333 176.600 -0.133 0.000 1.004 134 K CA 0.350 56.545 56.287 -0.154 0.000 0.764 134 K CB -0.992 31.419 32.500 -0.148 0.000 1.373 134 K HN 0.237 nan 8.250 nan 0.000 0.458 135 R N 0.311 120.723 120.500 -0.147 0.000 2.507 135 R HA 0.022 4.362 4.340 0.000 0.000 0.298 135 R C 0.575 176.795 176.300 -0.134 0.000 0.999 135 R CA 0.376 56.400 56.100 -0.126 0.000 1.082 135 R CB 0.503 30.727 30.300 -0.127 0.000 1.246 135 R HN 0.451 nan 8.270 nan 0.000 0.553 136 T N -3.178 111.284 114.554 -0.152 0.000 2.899 136 T HA 0.301 4.651 4.350 0.000 0.000 0.284 136 T C 1.144 175.770 174.700 -0.123 0.000 1.004 136 T CA -0.714 61.293 62.100 -0.156 0.000 1.043 136 T CB 2.106 70.851 68.868 -0.205 0.000 1.013 136 T HN -0.192 nan 8.240 nan 0.000 0.518 137 V N 0.896 120.743 119.914 -0.112 0.000 3.219 137 V HA 0.359 4.479 4.120 0.000 0.000 0.240 137 V C 0.451 176.525 176.094 -0.033 0.000 1.222 137 V CA 0.940 63.208 62.300 -0.054 0.000 1.181 137 V CB -0.620 31.176 31.823 -0.046 0.000 0.941 137 V HN 1.219 nan 8.190 nan 0.000 0.471 138 K N -2.021 118.332 120.400 -0.079 0.000 3.255 138 K HA 0.134 4.454 4.320 0.000 0.000 0.324 138 K C -2.156 174.407 176.600 -0.060 0.000 1.085 138 K CA -0.893 55.375 56.287 -0.032 0.000 0.804 138 K CB 0.093 32.647 32.500 0.090 0.000 1.480 138 K HN -0.034 nan 8.250 nan 0.000 0.406 139 W N 1.601 122.975 121.300 0.123 0.000 2.313 139 W HA 0.334 4.994 4.660 0.000 0.000 0.328 139 W C 0.406 176.987 176.519 0.103 0.000 1.197 139 W CA -0.264 57.149 57.345 0.112 0.000 1.235 139 W CB 1.036 30.550 29.460 0.090 0.000 1.158 139 W HN 0.310 nan 8.180 nan 0.000 0.578 140 E N 2.332 122.760 120.200 0.379 0.000 2.345 140 E HA 0.229 4.579 4.350 0.000 0.000 0.259 140 E C -1.986 174.730 176.600 0.194 0.000 1.117 140 E CA -1.585 54.967 56.400 0.253 0.000 0.913 140 E CB -0.097 29.735 29.700 0.220 0.000 1.057 140 E HN 0.013 nan 8.360 nan 0.000 0.432 141 P HA 0.031 nan 4.420 nan 0.000 0.271 141 P C -0.603 176.735 177.300 0.065 0.000 1.233 141 P CA 0.144 63.307 63.100 0.104 0.000 0.789 141 P CB 0.664 32.414 31.700 0.084 0.000 0.951 142 S N -1.026 114.706 115.700 0.053 0.000 2.656 142 S HA 0.683 5.153 4.470 0.000 0.000 0.273 142 S C -1.238 173.392 174.600 0.050 0.000 1.168 142 S CA -0.620 57.593 58.200 0.022 0.000 0.817 142 S CB 1.208 64.374 63.200 -0.055 0.000 1.146 142 S HN 0.217 nan 8.310 nan 0.000 0.475 143 T N 1.374 115.957 114.554 0.048 0.000 2.930 143 T HA 0.429 4.779 4.350 0.000 0.000 0.313 143 T C -0.795 173.970 174.700 0.108 0.000 1.019 143 T CA -0.408 61.750 62.100 0.096 0.000 1.004 143 T CB 1.001 69.933 68.868 0.106 0.000 0.987 143 T HN 0.695 nan 8.240 nan 0.000 0.456 144 E N 2.522 122.791 120.200 0.115 0.000 2.354 144 E HA 0.275 4.625 4.350 0.000 0.000 0.269 144 E C -0.671 175.921 176.600 -0.013 0.000 1.036 144 E CA -0.608 55.831 56.400 0.065 0.000 0.876 144 E CB 0.531 30.309 29.700 0.131 0.000 1.009 144 E HN 0.150 nan 8.360 nan 0.000 0.416 145 K N 3.665 124.030 120.400 -0.058 0.000 2.293 145 K HA 0.335 4.655 4.320 0.000 0.000 0.267 145 K C -1.297 175.121 176.600 -0.303 0.000 1.010 145 K CA -0.420 55.714 56.287 -0.255 0.000 0.875 145 K CB 0.957 33.405 32.500 -0.087 0.000 1.106 145 K HN 0.300 nan 8.250 nan 0.000 0.450 146 L N 4.578 125.424 121.223 -0.628 0.000 2.334 146 L HA 0.608 4.948 4.340 0.000 0.000 0.276 146 L C -0.869 175.734 176.870 -0.444 0.000 1.014 146 L CA -0.873 53.679 54.840 -0.480 0.000 0.815 146 L CB 0.697 42.417 42.059 -0.566 0.000 1.268 146 L HN 0.544 nan 8.230 nan 0.000 0.428 147 Y N -0.060 120.048 120.300 -0.319 0.000 2.552 147 Y HA 0.752 5.302 4.550 0.000 0.000 0.337 147 Y C -0.891 174.958 175.900 -0.084 0.000 1.094 147 Y CA -1.710 56.299 58.100 -0.151 0.000 1.028 147 Y CB 0.556 39.033 38.460 0.028 0.000 1.321 147 Y HN 0.210 nan 8.280 nan 0.000 0.456 148 V N 3.344 123.253 119.914 -0.008 0.000 2.686 148 V HA 0.542 4.662 4.120 0.000 0.000 0.295 148 V C -0.162 175.934 176.094 0.003 0.000 1.055 148 V CA -0.012 62.237 62.300 -0.085 0.000 1.050 148 V CB 1.008 32.806 31.823 -0.041 0.000 0.984 148 V HN 0.776 nan 8.190 nan 0.000 0.482 149 R N 3.114 123.577 120.500 -0.061 0.000 2.518 149 R HA 0.333 4.673 4.340 0.000 0.000 0.287 149 R C -0.850 175.439 176.300 -0.018 0.000 1.135 149 R CA -0.295 55.808 56.100 0.005 0.000 0.967 149 R CB 0.507 30.817 30.300 0.017 0.000 1.212 149 R HN 0.747 nan 8.270 nan 0.000 0.422 150 D N 3.991 124.394 120.400 0.004 0.000 2.699 150 D HA -0.179 4.461 4.640 0.000 0.000 0.239 150 D C 0.708 177.007 176.300 -0.001 0.000 1.136 150 D CA 2.139 56.140 54.000 0.002 0.000 0.668 150 D CB -0.979 39.822 40.800 0.002 0.000 1.060 150 D HN 1.094 nan 8.370 nan 0.000 0.429 151 G N -2.281 106.517 108.800 -0.003 0.000 2.304 151 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 151 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 151 G C 0.562 175.466 174.900 0.007 0.000 1.014 151 G CA 1.255 46.360 45.100 0.008 0.000 0.619 151 G HN 1.215 nan 8.290 nan 0.000 0.525 152 V N -1.879 118.017 119.914 -0.030 0.000 3.234 152 V HA 0.918 5.038 4.120 0.000 0.000 0.317 152 V C 0.302 176.247 176.094 -0.249 0.000 1.147 152 V CA -1.183 61.078 62.300 -0.065 0.000 1.037 152 V CB 1.868 33.698 31.823 0.012 0.000 1.148 152 V HN 0.778 nan 8.190 nan 0.000 0.455 153 L N 1.988 122.964 121.223 -0.412 0.000 2.282 153 L HA 0.633 4.973 4.340 0.000 0.000 0.288 153 L C -0.102 176.641 176.870 -0.212 0.000 1.033 153 L CA -0.166 54.387 54.840 -0.478 0.000 0.807 153 L CB 0.907 42.387 42.059 -0.963 0.000 1.209 153 L HN 0.699 nan 8.230 nan 0.000 0.423 154 K N 3.380 123.534 120.400 -0.410 0.000 2.118 154 K HA 0.796 5.116 4.320 0.000 0.000 0.254 154 K C -0.299 176.085 176.600 -0.360 0.000 0.961 154 K CA -0.569 55.395 56.287 -0.538 0.000 0.876 154 K CB 1.836 33.582 32.500 -1.257 0.000 1.077 154 K HN 0.797 nan 8.250 nan 0.000 0.440 155 G N 2.253 110.940 108.800 -0.189 0.000 2.704 155 G HA2 0.373 4.333 3.960 0.000 0.000 0.280 155 G HA3 0.373 4.333 3.960 0.000 0.000 0.280 155 G C -1.310 173.583 174.900 -0.012 0.000 1.499 155 G CA -0.478 44.624 45.100 0.002 0.000 1.146 155 G HN 0.324 nan 8.290 nan 0.000 0.558 156 D N 0.343 120.782 120.400 0.065 0.000 2.342 156 D HA 0.715 5.355 4.640 0.000 0.000 0.243 156 D C -0.613 175.711 176.300 0.039 0.000 1.019 156 D CA -0.438 53.610 54.000 0.081 0.000 0.864 156 D CB 2.835 43.732 40.800 0.161 0.000 1.315 156 D HN 0.432 nan 8.370 nan 0.000 0.468 157 V N 1.311 121.229 119.914 0.008 0.000 3.098 157 V HA 0.334 4.454 4.120 0.000 0.000 0.294 157 V C -1.779 174.241 176.094 -0.124 0.000 1.351 157 V CA -0.788 61.469 62.300 -0.071 0.000 0.999 157 V CB 2.375 34.099 31.823 -0.165 0.000 1.104 157 V HN 0.440 nan 8.190 nan 0.000 0.438 158 N N 6.325 124.961 118.700 -0.107 0.000 2.437 158 N HA 0.449 5.189 4.740 0.000 0.000 0.243 158 N C -0.638 174.773 175.510 -0.164 0.000 1.041 158 N CA -0.302 52.690 53.050 -0.098 0.000 0.940 158 N CB 1.166 39.631 38.487 -0.037 0.000 1.133 158 N HN 0.583 nan 8.380 nan 0.000 0.506 159 M N 1.282 120.737 119.600 -0.242 0.000 2.478 159 M HA 0.585 5.065 4.480 0.000 0.000 0.327 159 M C 0.026 176.393 176.300 0.112 0.000 1.187 159 M CA -0.918 54.256 55.300 -0.211 0.000 1.022 159 M CB 1.469 33.635 32.600 -0.723 0.000 1.629 159 M HN 0.372 nan 8.290 nan 0.000 0.461 160 A N 3.143 126.135 122.820 0.285 0.000 2.427 160 A HA 0.788 5.108 4.320 0.000 0.000 0.298 160 A C -1.388 176.420 177.584 0.373 0.000 1.036 160 A CA -0.667 51.554 52.037 0.307 0.000 0.701 160 A CB 1.320 20.453 19.000 0.223 0.000 1.250 160 A HN 0.820 nan 8.150 nan 0.000 0.412 161 L N 3.369 124.704 121.223 0.188 0.000 2.276 161 L HA 0.434 4.774 4.340 0.000 0.000 0.286 161 L C 0.076 176.938 176.870 -0.014 0.000 1.024 161 L CA -0.634 54.171 54.840 -0.059 0.000 0.826 161 L CB 1.300 43.202 42.059 -0.262 0.000 1.211 161 L HN 0.794 nan 8.230 nan 0.000 0.422 162 L N 3.206 124.351 121.223 -0.131 0.000 2.416 162 L HA 0.470 4.810 4.340 0.000 0.000 0.272 162 L C -0.600 176.118 176.870 -0.254 0.000 1.161 162 L CA -0.230 54.310 54.840 -0.500 0.000 0.845 162 L CB 0.515 42.269 42.059 -0.508 0.000 1.119 162 L HN 0.452 nan 8.230 nan 0.000 0.464 163 L N 2.312 123.395 121.223 -0.233 0.000 2.440 163 L HA 0.495 4.835 4.340 0.000 0.000 0.262 163 L C 0.373 177.171 176.870 -0.120 0.000 1.072 163 L CA -0.990 53.763 54.840 -0.145 0.000 0.798 163 L CB 0.927 42.915 42.059 -0.119 0.000 1.307 163 L HN 0.736 nan 8.230 nan 0.000 0.475 164 E N -0.329 119.818 120.200 -0.089 0.000 2.366 164 E HA 0.391 4.741 4.350 0.000 0.000 0.266 164 E C 0.565 177.134 176.600 -0.052 0.000 1.051 164 E CA -0.133 56.230 56.400 -0.061 0.000 0.884 164 E CB 0.793 30.465 29.700 -0.047 0.000 1.006 164 E HN 0.789 nan 8.360 nan 0.000 0.417 165 G N 1.629 110.407 108.800 -0.037 0.000 2.147 165 G HA2 -0.078 3.882 3.960 0.000 0.000 0.244 165 G HA3 -0.078 3.882 3.960 0.000 0.000 0.244 165 G C 0.726 175.611 174.900 -0.024 0.000 1.005 165 G CA 0.123 45.208 45.100 -0.025 0.000 0.713 165 G HN 1.500 nan 8.290 nan 0.000 0.515 166 G N -1.482 107.294 108.800 -0.039 0.000 2.888 166 G HA2 0.483 4.443 3.960 0.000 0.000 0.441 166 G HA3 0.483 4.443 3.960 0.000 0.000 0.441 166 G C 1.343 176.215 174.900 -0.048 0.000 1.461 166 G CA 1.080 46.156 45.100 -0.040 0.000 0.897 166 G HN 2.759 nan 8.290 nan 0.000 0.547 167 G N -1.284 107.506 108.800 -0.016 0.000 2.719 167 G HA2 0.396 4.356 3.960 0.000 0.000 0.686 167 G HA3 0.396 4.356 3.960 0.000 0.000 0.686 167 G C -0.609 174.246 174.900 -0.074 0.000 1.201 167 G CA 0.586 45.716 45.100 0.049 0.000 0.768 167 G HN 1.864 nan 8.290 nan 0.000 0.629 168 H N -0.575 118.545 119.070 0.083 0.000 2.651 168 H HA 0.741 5.297 4.556 0.000 0.000 0.353 168 H C -0.664 174.785 175.328 0.202 0.000 1.178 168 H CA -0.494 55.626 56.048 0.119 0.000 1.224 168 H CB 1.754 31.576 29.762 0.101 0.000 1.702 168 H HN 0.751 nan 8.280 nan 0.000 0.550 169 Y N 1.420 121.818 120.300 0.162 0.000 2.326 169 Y HA 0.398 4.948 4.550 0.000 0.000 0.329 169 Y C -1.021 175.008 175.900 0.214 0.000 0.973 169 Y CA -1.077 57.116 58.100 0.155 0.000 1.162 169 Y CB 0.769 39.290 38.460 0.101 0.000 1.147 169 Y HN 0.502 nan 8.280 nan 0.000 0.456 170 R N 4.374 124.898 120.500 0.041 0.000 2.404 170 R HA 0.556 4.896 4.340 0.000 0.000 0.291 170 R C -1.106 175.086 176.300 -0.180 0.000 1.025 170 R CA -0.440 55.646 56.100 -0.025 0.000 0.991 170 R CB 1.386 31.707 30.300 0.035 0.000 1.053 170 R HN 0.782 nan 8.270 nan 0.000 0.479 171 C N 2.132 121.365 119.300 -0.112 0.000 2.609 171 C HA 0.366 4.826 4.460 0.000 0.000 0.313 171 C C -1.304 173.672 174.990 -0.023 0.000 1.175 171 C CA -0.660 58.216 59.018 -0.237 0.000 1.434 171 C CB 1.414 28.934 27.740 -0.367 0.000 2.005 171 C HN 0.689 nan 8.230 nan 0.000 0.471 172 D N 4.326 124.715 120.400 -0.018 0.000 2.329 172 D HA 0.424 5.064 4.640 0.000 0.000 0.232 172 D C -0.658 175.737 176.300 0.159 0.000 1.088 172 D CA 0.095 54.129 54.000 0.057 0.000 0.835 172 D CB 0.780 41.580 40.800 0.001 0.000 1.078 172 D HN 0.350 nan 8.370 nan 0.000 0.495 173 F N 1.719 121.559 119.950 -0.182 0.000 2.394 173 F HA 0.355 4.882 4.527 0.000 0.000 0.340 173 F C 0.968 176.677 175.800 -0.151 0.000 1.105 173 F CA -0.560 57.321 58.000 -0.199 0.000 1.124 173 F CB 1.109 39.959 39.000 -0.250 0.000 1.145 173 F HN -0.095 nan 8.300 nan 0.000 0.505 174 K N 2.479 122.854 120.400 -0.041 0.000 2.656 174 K HA 0.372 4.692 4.320 0.000 0.000 0.241 174 K C -1.055 175.449 176.600 -0.160 0.000 0.967 174 K CA -0.452 55.794 56.287 -0.069 0.000 0.946 174 K CB 1.746 34.212 32.500 -0.056 0.000 1.164 174 K HN 0.532 nan 8.250 nan 0.000 0.459 175 T N 1.222 115.640 114.554 -0.227 0.000 2.859 175 T HA 0.360 4.710 4.350 0.000 0.000 0.281 175 T C -0.198 174.230 174.700 -0.454 0.000 1.005 175 T CA -0.435 61.414 62.100 -0.417 0.000 1.025 175 T CB 1.569 69.999 68.868 -0.730 0.000 0.977 175 T HN 0.247 nan 8.240 nan 0.000 0.458 176 T N 3.255 117.581 114.554 -0.379 0.000 2.815 176 T HA 0.438 4.788 4.350 0.000 0.000 0.289 176 T C -1.133 173.491 174.700 -0.127 0.000 1.000 176 T CA -0.501 61.462 62.100 -0.228 0.000 0.958 176 T CB 0.134 68.948 68.868 -0.089 0.000 0.944 176 T HN 0.407 nan 8.240 nan 0.000 0.442 177 Y N 2.301 122.701 120.300 0.166 0.000 2.335 177 Y HA 0.485 5.035 4.550 0.000 0.000 0.339 177 Y C 0.726 176.846 175.900 0.366 0.000 0.987 177 Y CA -0.981 57.365 58.100 0.410 0.000 1.140 177 Y CB 1.071 39.831 38.460 0.499 0.000 1.173 177 Y HN 0.324 nan 8.280 nan 0.000 0.486 178 K N 2.746 123.479 120.400 0.556 0.000 2.507 178 K HA 0.673 4.993 4.320 0.000 0.000 0.253 178 K C -0.612 176.185 176.600 0.328 0.000 0.969 178 K CA -0.735 55.782 56.287 0.383 0.000 0.908 178 K CB 1.697 34.322 32.500 0.208 0.000 1.127 178 K HN 0.749 nan 8.250 nan 0.000 0.437 179 A N 2.715 125.658 122.820 0.204 0.000 2.477 179 A HA 0.062 4.382 4.320 0.000 0.000 0.246 179 A C 0.863 178.425 177.584 -0.037 0.000 1.078 179 A CA -0.085 51.906 52.037 -0.077 0.000 0.770 179 A CB 0.303 18.997 19.000 -0.510 0.000 1.011 179 A HN 0.623 nan 8.150 nan 0.000 0.494 180 K N 0.650 121.009 120.400 -0.068 0.000 2.439 180 K HA -0.048 4.272 4.320 0.000 0.000 0.197 180 K C 0.394 176.952 176.600 -0.069 0.000 1.041 180 K CA 1.210 57.461 56.287 -0.061 0.000 0.970 180 K CB -0.359 32.092 32.500 -0.081 0.000 0.773 180 K HN 0.848 nan 8.250 nan 0.000 0.479 181 K N -1.908 118.431 120.400 -0.102 0.000 2.533 181 K HA 0.315 4.635 4.320 0.000 0.000 0.272 181 K C -0.604 175.936 176.600 -0.101 0.000 0.985 181 K CA -0.886 55.350 56.287 -0.085 0.000 0.876 181 K CB 1.542 33.992 32.500 -0.083 0.000 1.452 181 K HN -0.311 nan 8.250 nan 0.000 0.439 182 V N 2.084 121.958 119.914 -0.067 0.000 2.540 182 V HA 0.188 4.308 4.120 0.000 0.000 0.297 182 V C 0.473 176.513 176.094 -0.091 0.000 1.024 182 V CA 0.001 62.265 62.300 -0.060 0.000 1.105 182 V CB 0.007 31.810 31.823 -0.034 0.000 0.938 182 V HN 0.628 nan 8.190 nan 0.000 0.482 183 V N 2.426 122.275 119.914 -0.108 0.000 3.156 183 V HA 0.605 4.725 4.120 0.000 0.000 0.310 183 V C -0.551 175.508 176.094 -0.059 0.000 1.234 183 V CA -1.210 61.009 62.300 -0.134 0.000 1.065 183 V CB 2.009 33.652 31.823 -0.300 0.000 1.088 183 V HN 0.711 nan 8.190 nan 0.000 0.451 184 Q N 1.141 120.907 119.800 -0.057 0.000 2.288 184 Q HA 0.546 4.886 4.340 0.000 0.000 0.254 184 Q C -1.061 174.953 176.000 0.023 0.000 0.932 184 Q CA -0.320 55.470 55.803 -0.022 0.000 0.902 184 Q CB 1.683 30.397 28.738 -0.040 0.000 1.203 184 Q HN 0.585 nan 8.270 nan 0.000 0.415 185 L N 5.363 126.600 121.223 0.024 0.000 2.281 185 L HA 0.370 4.710 4.340 0.000 0.000 0.285 185 L C -1.793 175.057 176.870 -0.033 0.000 1.074 185 L CA -1.813 53.033 54.840 0.010 0.000 0.817 185 L CB 0.331 42.387 42.059 -0.004 0.000 1.168 185 L HN 0.387 nan 8.230 nan 0.000 0.434 186 P HA 0.248 nan 4.420 nan 0.000 0.278 186 P C -1.013 176.272 177.300 -0.025 0.000 1.266 186 P CA -0.597 62.448 63.100 -0.091 0.000 0.807 186 P CB 1.316 32.896 31.700 -0.200 0.000 1.094 187 D N -0.819 119.579 120.400 -0.004 0.000 2.447 187 D HA 0.123 4.764 4.640 0.000 0.000 0.265 187 D C -0.302 176.104 176.300 0.176 0.000 1.250 187 D CA -0.091 53.955 54.000 0.077 0.000 1.046 187 D CB -0.222 40.619 40.800 0.069 0.000 1.095 187 D HN 0.317 nan 8.370 nan 0.000 0.555 188 Y N 1.589 121.919 120.300 0.050 0.000 2.632 188 Y HA 0.088 4.638 4.550 0.000 0.000 0.329 188 Y C 0.652 176.526 175.900 -0.043 0.000 1.174 188 Y CA 0.731 58.831 58.100 -0.000 0.000 1.469 188 Y CB -0.096 38.318 38.460 -0.076 0.000 1.242 188 Y HN 0.344 nan 8.280 nan 0.000 0.540 189 H N 3.409 122.087 119.070 -0.653 0.000 3.161 189 H HA 0.529 5.085 4.556 0.000 0.000 0.285 189 H C -1.923 172.747 175.328 -1.096 0.000 1.588 189 H CA -1.360 54.297 56.048 -0.652 0.000 1.218 189 H CB 0.812 30.440 29.762 -0.224 0.000 1.841 189 H HN 0.460 nan 8.280 nan 0.000 0.623 190 F N -0.946 118.727 119.950 -0.462 0.000 2.613 190 F HA 0.606 5.133 4.527 0.000 0.000 0.314 190 F C -0.572 174.899 175.800 -0.547 0.000 1.075 190 F CA -1.071 56.569 58.000 -0.601 0.000 0.945 190 F CB 2.301 40.867 39.000 -0.724 0.000 1.310 190 F HN 0.301 nan 8.300 nan 0.000 0.467 191 V N 1.616 121.427 119.914 -0.172 0.000 2.524 191 V HA 0.322 4.442 4.120 0.000 0.000 0.297 191 V C -1.133 174.829 176.094 -0.221 0.000 1.035 191 V CA -0.828 61.326 62.300 -0.244 0.000 0.867 191 V CB 1.757 33.367 31.823 -0.356 0.000 1.004 191 V HN 0.625 nan 8.190 nan 0.000 0.426 192 D N 3.453 123.777 120.400 -0.126 0.000 2.302 192 D HA 0.417 5.057 4.640 0.000 0.000 0.248 192 D C -0.304 175.794 176.300 -0.336 0.000 1.094 192 D CA 0.058 53.980 54.000 -0.130 0.000 0.897 192 D CB 0.840 41.577 40.800 -0.105 0.000 1.200 192 D HN 0.479 nan 8.370 nan 0.000 0.429 193 H N 1.172 120.210 119.070 -0.054 0.000 2.747 193 H HA 0.565 5.121 4.556 0.000 0.000 0.371 193 H C -0.498 174.822 175.328 -0.013 0.000 1.161 193 H CA -0.639 55.376 56.048 -0.055 0.000 1.167 193 H CB 2.282 31.996 29.762 -0.080 0.000 1.732 193 H HN 0.150 nan 8.280 nan 0.000 0.544 194 R N 2.155 122.762 120.500 0.177 0.000 2.695 194 R HA 0.358 4.698 4.340 0.000 0.000 0.288 194 R C -1.986 174.433 176.300 0.198 0.000 1.344 194 R CA -0.290 55.911 56.100 0.170 0.000 1.005 194 R CB 0.123 30.528 30.300 0.174 0.000 1.233 194 R HN 0.688 nan 8.270 nan 0.000 0.442 195 I N 2.238 122.925 120.570 0.194 0.000 2.603 195 I HA 0.575 4.745 4.170 0.000 0.000 0.300 195 I C -0.950 175.320 176.117 0.254 0.000 1.017 195 I CA -0.397 61.035 61.300 0.220 0.000 1.098 195 I CB 1.591 39.704 38.000 0.188 0.000 1.279 195 I HN 0.700 nan 8.210 nan 0.000 0.437 196 E N 6.369 126.721 120.200 0.254 0.000 2.390 196 E HA 0.401 4.751 4.350 0.000 0.000 0.280 196 E C -1.417 175.302 176.600 0.199 0.000 0.992 196 E CA -0.717 55.817 56.400 0.224 0.000 0.790 196 E CB 2.575 32.380 29.700 0.176 0.000 1.248 196 E HN 0.441 nan 8.360 nan 0.000 0.447 197 I N 3.129 123.806 120.570 0.179 0.000 2.291 197 I HA 0.105 4.275 4.170 0.000 0.000 0.290 197 I C 1.141 177.296 176.117 0.062 0.000 1.050 197 I CA -0.398 60.992 61.300 0.149 0.000 1.245 197 I CB 0.539 38.663 38.000 0.207 0.000 1.405 197 I HN 0.325 nan 8.210 nan 0.000 0.478 198 K N 3.500 123.854 120.400 -0.077 0.000 2.025 198 K HA -0.000 4.320 4.320 0.000 0.000 0.207 198 K C 0.702 177.238 176.600 -0.106 0.000 1.049 198 K CA 0.865 57.053 56.287 -0.166 0.000 0.933 198 K CB -0.066 32.170 32.500 -0.440 0.000 0.714 198 K HN 0.710 nan 8.250 nan 0.000 0.438 199 S N -0.056 115.584 115.700 -0.100 0.000 2.556 199 S HA 0.592 5.062 4.470 0.000 0.000 0.271 199 S C -1.019 173.506 174.600 -0.125 0.000 1.135 199 S CA -0.970 57.140 58.200 -0.150 0.000 0.858 199 S CB 1.840 64.941 63.200 -0.166 0.000 1.114 199 S HN 0.497 nan 8.310 nan 0.000 0.468 200 H N -1.347 117.561 119.070 -0.270 0.000 3.068 200 H HA 0.686 5.242 4.556 0.000 0.000 0.342 200 H C -1.427 173.647 175.328 -0.423 0.000 1.284 200 H CA -0.796 55.008 56.048 -0.407 0.000 1.181 200 H CB 0.248 29.610 29.762 -0.666 0.000 1.898 200 H HN 0.624 nan 8.280 nan 0.000 0.540 201 D N 0.555 120.763 120.400 -0.319 0.000 2.511 201 D HA 0.200 4.840 4.640 0.000 0.000 0.276 201 D C 1.001 177.164 176.300 -0.228 0.000 1.220 201 D CA -0.800 53.036 54.000 -0.273 0.000 1.077 201 D CB 0.755 41.453 40.800 -0.169 0.000 1.126 201 D HN 0.396 nan 8.370 nan 0.000 0.583 202 K N 0.003 120.313 120.400 -0.149 0.000 1.986 202 K HA -0.211 4.109 4.320 0.000 0.000 0.230 202 K C 0.954 177.543 176.600 -0.019 0.000 1.048 202 K CA 2.181 58.421 56.287 -0.078 0.000 1.008 202 K CB -0.993 31.476 32.500 -0.051 0.000 0.737 202 K HN 0.582 nan 8.250 nan 0.000 0.447 203 D N -1.079 119.324 120.400 0.004 0.000 2.370 203 D HA 0.063 4.703 4.640 0.000 0.000 0.230 203 D C -0.460 175.939 176.300 0.166 0.000 1.143 203 D CA -0.054 53.999 54.000 0.089 0.000 0.834 203 D CB -0.150 40.660 40.800 0.018 0.000 0.944 203 D HN 0.230 nan 8.370 nan 0.000 0.504 204 Y N -0.969 119.257 120.300 -0.123 0.000 4.753 204 Y HA -0.370 4.180 4.550 0.000 0.000 0.232 204 Y C 1.180 176.925 175.900 -0.259 0.000 1.029 204 Y CA 0.203 58.135 58.100 -0.280 0.000 1.996 204 Y CB -2.781 35.370 38.460 -0.514 0.000 1.602 204 Y HN 0.224 nan 8.280 nan 0.000 0.621 205 N N 0.148 118.831 118.700 -0.029 0.000 2.192 205 N HA -0.165 4.575 4.740 0.000 0.000 0.188 205 N C 0.038 175.529 175.510 -0.031 0.000 1.013 205 N CA 1.381 54.428 53.050 -0.003 0.000 0.863 205 N CB -0.109 38.374 38.487 -0.006 0.000 0.990 205 N HN 0.384 nan 8.380 nan 0.000 0.430 206 N N -0.553 118.094 118.700 -0.089 0.000 2.314 206 N HA 0.492 5.232 4.740 0.000 0.000 0.294 206 N C -1.675 173.745 175.510 -0.149 0.000 1.029 206 N CA -0.411 52.583 53.050 -0.094 0.000 0.845 206 N CB 2.584 41.020 38.487 -0.085 0.000 1.321 206 N HN -0.266 nan 8.380 nan 0.000 0.481 207 V N 1.541 121.379 119.914 -0.127 0.000 2.891 207 V HA 0.392 4.512 4.120 0.000 0.000 0.304 207 V C -0.978 175.084 176.094 -0.053 0.000 1.171 207 V CA -0.934 61.292 62.300 -0.124 0.000 0.943 207 V CB 2.100 33.779 31.823 -0.241 0.000 1.037 207 V HN 0.718 nan 8.190 nan 0.000 0.427 208 N N 3.319 121.995 118.700 -0.041 0.000 2.501 208 N HA 0.585 5.325 4.740 0.000 0.000 0.245 208 N C -1.111 174.400 175.510 0.001 0.000 0.974 208 N CA -0.376 52.659 53.050 -0.025 0.000 0.941 208 N CB 1.191 39.634 38.487 -0.072 0.000 1.122 208 N HN 0.609 nan 8.380 nan 0.000 0.507 209 L N 3.458 124.736 121.223 0.092 0.000 2.334 209 L HA 0.507 4.847 4.340 0.000 0.000 0.275 209 L C -0.879 176.171 176.870 0.300 0.000 1.036 209 L CA -0.397 54.548 54.840 0.174 0.000 0.807 209 L CB 1.030 43.224 42.059 0.225 0.000 1.231 209 L HN 0.677 nan 8.230 nan 0.000 0.438 210 H N 2.873 122.011 119.070 0.113 0.000 2.690 210 H HA 0.519 5.075 4.556 0.000 0.000 0.368 210 H C -1.263 174.137 175.328 0.120 0.000 1.150 210 H CA -0.875 55.227 56.048 0.091 0.000 1.174 210 H CB 2.300 32.110 29.762 0.079 0.000 1.684 210 H HN 0.565 nan 8.280 nan 0.000 0.538 211 E N 1.638 121.942 120.200 0.173 0.000 2.343 211 E HA 0.160 4.510 4.350 0.000 0.000 0.278 211 E C -1.873 174.846 176.600 0.199 0.000 0.910 211 E CA -0.726 55.782 56.400 0.180 0.000 0.757 211 E CB 2.582 32.374 29.700 0.153 0.000 1.218 211 E HN 0.577 nan 8.360 nan 0.000 0.435 212 H N 1.272 120.404 119.070 0.103 0.000 2.759 212 H HA 0.757 5.313 4.556 0.000 0.000 0.354 212 H C -1.915 173.465 175.328 0.086 0.000 1.074 212 H CA -0.144 55.953 56.048 0.080 0.000 1.226 212 H CB 1.688 31.487 29.762 0.062 0.000 1.648 212 H HN 0.558 nan 8.280 nan 0.000 0.529 213 A N 3.875 126.556 122.820 -0.232 0.000 2.515 213 A HA 0.693 5.013 4.320 0.000 0.000 0.298 213 A C -1.375 175.987 177.584 -0.369 0.000 1.059 213 A CA -0.749 51.099 52.037 -0.314 0.000 0.698 213 A CB 1.609 20.502 19.000 -0.178 0.000 1.289 213 A HN 0.741 nan 8.150 nan 0.000 0.404 214 E N 0.450 120.434 120.200 -0.360 0.000 2.287 214 E HA 0.528 4.878 4.350 0.000 0.000 0.274 214 E C -0.510 175.979 176.600 -0.185 0.000 0.896 214 E CA -0.666 55.587 56.400 -0.244 0.000 0.788 214 E CB 2.187 31.766 29.700 -0.203 0.000 1.244 214 E HN 0.992 nan 8.360 nan 0.000 0.408 215 A N 3.448 126.076 122.820 -0.320 0.000 2.322 215 A HA 0.629 4.949 4.320 0.000 0.000 0.269 215 A C -0.311 177.244 177.584 -0.049 0.000 1.094 215 A CA -0.059 51.751 52.037 -0.378 0.000 0.807 215 A CB 0.339 18.660 19.000 -1.132 0.000 1.047 215 A HN 0.781 nan 8.150 nan 0.000 0.487 216 H N -1.770 117.289 119.070 -0.017 0.000 2.917 216 H HA 0.447 5.003 4.556 0.000 0.000 0.299 216 H C -1.142 174.343 175.328 0.261 0.000 1.418 216 H CA -0.176 55.907 56.048 0.059 0.000 1.138 216 H CB 0.604 30.361 29.762 -0.008 0.000 1.830 216 H HN 0.709 nan 8.280 nan 0.000 0.514 217 S N -0.233 115.627 115.700 0.267 0.000 2.499 217 S HA 0.510 4.980 4.470 0.000 0.000 0.238 217 S C 1.066 175.888 174.600 0.370 0.000 1.205 217 S CA 0.333 58.758 58.200 0.375 0.000 1.203 217 S CB -0.013 63.334 63.200 0.246 0.000 0.954 217 S HN 1.428 nan 8.310 nan 0.000 0.484 218 G N 1.512 110.407 108.800 0.157 0.000 2.543 218 G HA2 -0.060 3.900 3.960 0.000 0.000 0.286 218 G HA3 -0.060 3.900 3.960 0.000 0.000 0.286 218 G C -0.531 174.384 174.900 0.024 0.000 1.153 218 G CA 0.277 45.310 45.100 -0.112 0.000 0.968 218 G HN 1.554 nan 8.290 nan 0.000 0.544 219 L N 0.000 121.242 121.223 0.032 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.855 54.840 0.024 0.000 0.813 219 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502