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 2gx2_1_L DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICN DATA SEQUENCE ATNDITLDGD CYIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALS LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HHIEIKSHDK DATA SEQUENCE DYSNVNLHEH AEAHSE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.100 176.094 0.010 0.000 1.182 3 V CA 0.000 62.324 62.300 0.040 0.000 1.235 3 V CB 0.000 31.872 31.823 0.081 0.000 1.184 4 I N 3.717 124.332 120.570 0.075 0.000 2.291 4 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 4 I C 0.027 176.281 176.117 0.228 0.000 1.050 4 I CA -0.125 61.221 61.300 0.076 0.000 1.245 4 I CB 0.720 38.758 38.000 0.064 0.000 1.405 4 I HN 0.223 nan 8.210 nan 0.000 0.478 5 K N 7.794 128.277 120.400 0.138 0.000 2.118 5 K HA 0.342 4.662 4.320 -0.000 0.000 0.264 5 K C -1.628 175.164 176.600 0.320 0.000 1.000 5 K CA -1.904 54.496 56.287 0.187 0.000 0.929 5 K CB 0.642 33.189 32.500 0.078 0.000 1.021 5 K HN 0.122 nan 8.250 nan 0.000 0.463 6 P HA -0.090 nan 4.420 nan 0.000 0.219 6 P C -0.582 176.875 177.300 0.262 0.000 1.146 6 P CA 1.383 64.693 63.100 0.351 0.000 0.808 6 P CB 0.400 32.198 31.700 0.163 0.000 0.779 7 D N -0.650 119.859 120.400 0.182 0.000 2.542 7 D HA 0.249 4.889 4.640 -0.000 0.000 0.252 7 D C -0.157 176.222 176.300 0.132 0.000 1.222 7 D CA -0.179 53.911 54.000 0.150 0.000 0.895 7 D CB 1.279 42.137 40.800 0.097 0.000 1.207 7 D HN -0.098 nan 8.370 nan 0.000 0.558 8 M N 1.049 120.766 119.600 0.195 0.000 2.705 8 M HA 0.430 4.910 4.480 -0.000 0.000 0.311 8 M C 0.182 176.598 176.300 0.192 0.000 1.214 8 M CA -0.563 54.838 55.300 0.168 0.000 0.920 8 M CB 2.341 35.093 32.600 0.253 0.000 1.687 8 M HN -0.014 nan 8.290 nan 0.000 0.481 9 K N 0.746 121.215 120.400 0.115 0.000 2.211 9 K HA 0.861 5.181 4.320 -0.000 0.000 0.237 9 K C -1.042 175.653 176.600 0.159 0.000 1.002 9 K CA -0.695 55.647 56.287 0.092 0.000 0.885 9 K CB 2.105 34.614 32.500 0.015 0.000 1.136 9 K HN 0.522 nan 8.250 nan 0.000 0.448 10 I N 0.998 121.602 120.570 0.057 0.000 2.686 10 I HA 0.352 4.521 4.170 -0.000 0.000 0.295 10 I C -1.008 175.035 176.117 -0.123 0.000 1.114 10 I CA -0.773 60.508 61.300 -0.032 0.000 1.038 10 I CB 2.308 40.256 38.000 -0.086 0.000 1.238 10 I HN 0.423 nan 8.210 nan 0.000 0.420 11 K N 6.595 126.874 120.400 -0.201 0.000 2.513 11 K HA 0.788 5.108 4.320 -0.000 0.000 0.251 11 K C -1.988 174.506 176.600 -0.176 0.000 0.939 11 K CA -0.539 55.668 56.287 -0.133 0.000 0.793 11 K CB 2.250 34.715 32.500 -0.058 0.000 1.241 11 K HN 0.549 nan 8.250 nan 0.000 0.431 12 L N 0.019 121.196 121.223 -0.078 0.000 2.600 12 L HA 0.713 5.052 4.340 -0.000 0.000 0.257 12 L C -1.508 175.426 176.870 0.107 0.000 1.048 12 L CA -0.884 53.980 54.840 0.040 0.000 0.869 12 L CB 2.031 44.169 42.059 0.131 0.000 1.482 12 L HN 0.662 nan 8.230 nan 0.000 0.408 13 R N 1.828 122.428 120.500 0.166 0.000 2.508 13 R HA 0.688 5.028 4.340 -0.000 0.000 0.283 13 R C -1.883 174.528 176.300 0.185 0.000 1.120 13 R CA -0.600 55.594 56.100 0.156 0.000 0.958 13 R CB 1.701 32.058 30.300 0.094 0.000 1.215 13 R HN 0.997 nan 8.270 nan 0.000 0.427 14 M N 3.978 123.722 119.600 0.240 0.000 2.227 14 M HA 0.409 4.889 4.480 -0.000 0.000 0.335 14 M C -1.277 175.050 176.300 0.045 0.000 1.053 14 M CA -0.255 55.155 55.300 0.183 0.000 0.973 14 M CB 1.627 34.418 32.600 0.318 0.000 1.623 14 M HN 0.626 nan 8.290 nan 0.000 0.434 15 E N 3.385 123.550 120.200 -0.059 0.000 2.176 15 E HA 0.723 5.073 4.350 -0.000 0.000 0.267 15 E C -0.528 175.893 176.600 -0.298 0.000 0.893 15 E CA -0.654 55.642 56.400 -0.175 0.000 0.761 15 E CB 2.320 31.964 29.700 -0.093 0.000 1.133 15 E HN 0.958 nan 8.360 nan 0.000 0.409 16 G N 1.011 109.423 108.800 -0.647 0.000 2.634 16 G HA2 0.754 4.714 3.960 -0.000 0.000 0.309 16 G HA3 0.754 4.714 3.960 -0.000 0.000 0.309 16 G C -1.746 172.828 174.900 -0.544 0.000 1.299 16 G CA -0.198 44.562 45.100 -0.567 0.000 0.798 16 G HN 0.580 nan 8.290 nan 0.000 0.490 17 A N -1.431 121.388 122.820 -0.002 0.000 2.589 17 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 17 A C -1.735 176.078 177.584 0.382 0.000 1.062 17 A CA -0.447 51.754 52.037 0.273 0.000 0.686 17 A CB 1.842 20.912 19.000 0.117 0.000 1.282 17 A HN 1.590 nan 8.150 nan 0.000 0.404 18 V N 2.437 122.544 119.914 0.322 0.000 2.525 18 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 18 V C -0.106 176.114 176.094 0.211 0.000 1.034 18 V CA -0.540 61.833 62.300 0.121 0.000 0.863 18 V CB 1.353 32.895 31.823 -0.468 0.000 0.999 18 V HN 1.021 nan 8.190 nan 0.000 0.423 19 N N 3.808 122.633 118.700 0.208 0.000 2.725 19 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 19 N C 1.130 176.726 175.510 0.142 0.000 1.103 19 N CA 1.910 55.082 53.050 0.204 0.000 0.707 19 N CB -1.112 37.532 38.487 0.262 0.000 1.043 19 N HN 1.583 nan 8.380 nan 0.000 0.553 20 G N -2.060 106.780 108.800 0.065 0.000 2.176 20 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 20 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 20 G C -0.269 174.515 174.900 -0.195 0.000 0.979 20 G CA 0.482 45.533 45.100 -0.081 0.000 0.641 20 G HN 0.714 nan 8.290 nan 0.000 0.530 21 H N 1.812 120.975 119.070 0.154 0.000 2.581 21 H HA 0.471 5.027 4.556 -0.000 0.000 0.308 21 H C -1.985 173.513 175.328 0.284 0.000 1.040 21 H CA -1.266 54.896 56.048 0.191 0.000 1.231 21 H CB 1.687 31.566 29.762 0.196 0.000 1.396 21 H HN 0.199 nan 8.280 nan 0.000 0.467 22 P HA 0.084 nan 4.420 nan 0.000 0.272 22 P C -0.786 176.740 177.300 0.376 0.000 1.223 22 P CA -0.060 63.175 63.100 0.226 0.000 0.784 22 P CB 0.963 32.725 31.700 0.103 0.000 0.923 23 F N -1.889 118.152 119.950 0.151 0.000 2.770 23 F HA 0.754 5.281 4.527 -0.000 0.000 0.313 23 F C -2.200 173.679 175.800 0.131 0.000 1.154 23 F CA -1.343 56.747 58.000 0.150 0.000 0.923 23 F CB 0.694 39.814 39.000 0.201 0.000 1.301 23 F HN 0.518 nan 8.300 nan 0.000 0.449 24 A N 2.238 125.203 122.820 0.242 0.000 2.486 24 A HA 0.891 5.211 4.320 -0.000 0.000 0.300 24 A C -1.657 176.097 177.584 0.283 0.000 1.048 24 A CA -0.774 51.348 52.037 0.142 0.000 0.696 24 A CB 1.443 20.490 19.000 0.079 0.000 1.278 24 A HN 0.850 nan 8.150 nan 0.000 0.405 25 I N 1.187 121.931 120.570 0.289 0.000 2.619 25 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 25 I C -0.458 175.787 176.117 0.213 0.000 1.100 25 I CA -0.310 61.168 61.300 0.297 0.000 1.043 25 I CB 2.498 40.782 38.000 0.473 0.000 1.239 25 I HN 0.748 nan 8.210 nan 0.000 0.420 26 E N 2.828 123.098 120.200 0.117 0.000 2.299 26 E HA 0.809 5.158 4.350 -0.000 0.000 0.265 26 E C -0.564 176.033 176.600 -0.004 0.000 0.911 26 E CA -0.901 55.541 56.400 0.070 0.000 0.789 26 E CB 2.979 32.712 29.700 0.055 0.000 1.246 26 E HN 0.782 nan 8.360 nan 0.000 0.427 27 G N -0.175 108.612 108.800 -0.021 0.000 2.677 27 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 27 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 27 G C -1.311 173.552 174.900 -0.062 0.000 1.435 27 G CA -0.589 44.468 45.100 -0.071 0.000 0.826 27 G HN 0.414 nan 8.290 nan 0.000 0.491 28 V N -1.714 118.160 119.914 -0.067 0.000 2.925 28 V HA 1.070 5.190 4.120 -0.000 0.000 0.311 28 V C 0.219 176.270 176.094 -0.071 0.000 1.104 28 V CA 0.086 62.348 62.300 -0.064 0.000 0.954 28 V CB 1.374 33.171 31.823 -0.043 0.000 1.022 28 V HN 1.999 nan 8.190 nan 0.000 0.427 29 G N 2.296 111.051 108.800 -0.074 0.000 2.634 29 G HA2 0.840 4.800 3.960 -0.000 0.000 0.309 29 G HA3 0.840 4.800 3.960 -0.000 0.000 0.309 29 G C -1.476 173.380 174.900 -0.074 0.000 1.299 29 G CA -0.244 44.802 45.100 -0.089 0.000 0.798 29 G HN 1.925 nan 8.290 nan 0.000 0.490 30 L N -3.260 117.892 121.223 -0.117 0.000 2.710 30 L HA 0.972 5.312 4.340 -0.000 0.000 0.260 30 L C -0.287 176.477 176.870 -0.175 0.000 0.993 30 L CA -0.683 54.112 54.840 -0.074 0.000 0.877 30 L CB 1.715 43.755 42.059 -0.032 0.000 1.461 30 L HN 1.593 nan 8.230 nan 0.000 0.413 31 G N 0.622 109.380 108.800 -0.070 0.000 2.576 31 G HA2 0.486 4.445 3.960 -0.000 0.000 0.290 31 G HA3 0.486 4.445 3.960 -0.000 0.000 0.290 31 G C -2.066 172.983 174.900 0.247 0.000 1.442 31 G CA -0.943 44.097 45.100 -0.101 0.000 0.792 31 G HN 0.555 nan 8.290 nan 0.000 0.491 32 K N 1.728 122.274 120.400 0.243 0.000 2.354 32 K HA 0.297 4.617 4.320 -0.000 0.000 0.257 32 K C -1.940 174.860 176.600 0.332 0.000 1.062 32 K CA -1.658 54.798 56.287 0.281 0.000 0.971 32 K CB 2.640 35.258 32.500 0.197 0.000 1.305 32 K HN 0.070 nan 8.250 nan 0.000 0.449 33 P HA -0.171 nan 4.420 nan 0.000 0.216 33 P C 0.420 177.607 177.300 -0.188 0.000 1.150 33 P CA 1.336 64.374 63.100 -0.103 0.000 0.843 33 P CB 0.130 31.550 31.700 -0.467 0.000 0.787 34 F N -0.845 119.193 119.950 0.146 0.000 2.512 34 F HA 0.029 4.555 4.527 -0.000 0.000 0.296 34 F C 2.031 177.911 175.800 0.134 0.000 1.110 34 F CA 0.873 58.949 58.000 0.127 0.000 1.446 34 F CB -0.481 38.577 39.000 0.097 0.000 1.092 34 F HN -0.046 nan 8.300 nan 0.000 0.554 35 E N -0.464 119.903 120.200 0.279 0.000 2.472 35 E HA 0.156 4.506 4.350 -0.000 0.000 0.196 35 E C 1.564 178.297 176.600 0.222 0.000 1.033 35 E CA 0.416 56.946 56.400 0.216 0.000 0.886 35 E CB 0.253 30.051 29.700 0.163 0.000 0.944 35 E HN 0.341 nan 8.360 nan 0.000 0.492 36 G N 2.425 111.363 108.800 0.230 0.000 2.176 36 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.252 36 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.252 36 G C -0.070 175.001 174.900 0.285 0.000 1.024 36 G CA 0.578 45.827 45.100 0.250 0.000 0.755 36 G HN 0.129 nan 8.290 nan 0.000 0.507 37 K N -0.179 120.348 120.400 0.210 0.000 2.259 37 K HA 0.701 5.021 4.320 -0.000 0.000 0.249 37 K C 0.208 176.796 176.600 -0.019 0.000 0.942 37 K CA -0.662 55.685 56.287 0.100 0.000 0.816 37 K CB 1.673 34.176 32.500 0.006 0.000 1.155 37 K HN 0.582 nan 8.250 nan 0.000 0.428 38 Q N -0.715 119.001 119.800 -0.140 0.000 2.633 38 Q HA 0.604 4.943 4.340 -0.000 0.000 0.289 38 Q C -1.575 174.210 176.000 -0.358 0.000 0.940 38 Q CA -1.093 54.488 55.803 -0.370 0.000 0.785 38 Q CB 1.970 30.272 28.738 -0.727 0.000 1.467 38 Q HN 0.627 nan 8.270 nan 0.000 0.401 39 S N 0.535 115.983 115.700 -0.421 0.000 2.547 39 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 39 S C -0.763 173.669 174.600 -0.279 0.000 1.150 39 S CA -0.729 57.155 58.200 -0.526 0.000 0.850 39 S CB 1.666 64.262 63.200 -1.006 0.000 1.118 39 S HN 1.032 nan 8.310 nan 0.000 0.461 40 M N 0.252 119.753 119.600 -0.164 0.000 2.603 40 M HA 0.634 5.114 4.480 -0.000 0.000 0.275 40 M C -2.458 173.813 176.300 -0.048 0.000 1.226 40 M CA -0.641 54.605 55.300 -0.092 0.000 0.870 40 M CB 2.057 34.617 32.600 -0.067 0.000 1.716 40 M HN 0.467 nan 8.290 nan 0.000 0.482 41 D N 3.090 123.456 120.400 -0.056 0.000 2.344 41 D HA 0.638 5.277 4.640 -0.000 0.000 0.239 41 D C -1.181 175.073 176.300 -0.078 0.000 1.064 41 D CA -0.197 53.775 54.000 -0.047 0.000 0.829 41 D CB 2.405 43.184 40.800 -0.035 0.000 1.129 41 D HN 0.539 nan 8.370 nan 0.000 0.506 42 L N 2.019 123.188 121.223 -0.091 0.000 2.317 42 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 42 L C 0.007 176.856 176.870 -0.036 0.000 1.024 42 L CA -0.822 53.942 54.840 -0.127 0.000 0.810 42 L CB 1.435 43.353 42.059 -0.235 0.000 1.240 42 L HN 0.030 nan 8.230 nan 0.000 0.427 43 K N 1.950 122.348 120.400 -0.003 0.000 2.471 43 K HA 0.463 4.783 4.320 -0.000 0.000 0.252 43 K C -1.253 175.404 176.600 0.095 0.000 0.938 43 K CA -0.505 55.806 56.287 0.039 0.000 0.796 43 K CB 1.890 34.402 32.500 0.020 0.000 1.161 43 K HN 0.262 nan 8.250 nan 0.000 0.425 44 V N 6.473 126.462 119.914 0.124 0.000 2.479 44 V HA 0.122 4.242 4.120 -0.000 0.000 0.281 44 V C 0.851 177.019 176.094 0.123 0.000 1.031 44 V CA -0.027 62.370 62.300 0.162 0.000 1.038 44 V CB 1.026 32.939 31.823 0.150 0.000 0.981 44 V HN 0.749 nan 8.190 nan 0.000 0.478 45 K N 2.987 123.471 120.400 0.139 0.000 2.313 45 K HA 0.304 4.624 4.320 -0.000 0.000 0.197 45 K C 0.405 177.069 176.600 0.106 0.000 1.061 45 K CA 0.530 56.879 56.287 0.104 0.000 0.980 45 K CB 0.725 33.281 32.500 0.093 0.000 0.888 45 K HN 0.728 nan 8.250 nan 0.000 0.502 46 E N -1.198 119.088 120.200 0.144 0.000 2.383 46 E HA 0.430 4.780 4.350 -0.000 0.000 0.275 46 E C -0.304 176.416 176.600 0.199 0.000 0.918 46 E CA -0.335 56.149 56.400 0.141 0.000 0.764 46 E CB 2.095 31.867 29.700 0.120 0.000 1.252 46 E HN 0.166 nan 8.360 nan 0.000 0.449 47 G N 1.080 109.982 108.800 0.170 0.000 2.155 47 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 47 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 47 G C 0.430 175.404 174.900 0.124 0.000 0.983 47 G CA 0.008 45.225 45.100 0.195 0.000 0.676 47 G HN 0.713 nan 8.290 nan 0.000 0.528 48 G N 0.324 109.176 108.800 0.088 0.000 2.476 48 G HA2 0.661 4.621 3.960 -0.000 0.000 0.269 48 G HA3 0.661 4.621 3.960 -0.000 0.000 0.269 48 G C -1.114 173.795 174.900 0.015 0.000 1.195 48 G CA -0.318 44.803 45.100 0.035 0.000 0.843 48 G HN 0.378 nan 8.290 nan 0.000 0.545 49 P HA 0.259 nan 4.420 nan 0.000 0.280 49 P C -0.074 177.151 177.300 -0.125 0.000 1.244 49 P CA -0.493 62.578 63.100 -0.048 0.000 0.784 49 P CB 1.360 33.036 31.700 -0.038 0.000 0.913 50 L N 5.364 126.448 121.223 -0.231 0.000 2.559 50 L HA 0.032 4.372 4.340 -0.000 0.000 0.274 50 L C -0.841 175.715 176.870 -0.524 0.000 1.205 50 L CA -1.014 53.502 54.840 -0.540 0.000 0.907 50 L CB -0.003 41.489 42.059 -0.946 0.000 1.153 50 L HN 0.330 nan 8.230 nan 0.000 0.490 51 P HA -0.000 nan 4.420 nan 0.000 0.253 51 P C -0.448 176.746 177.300 -0.176 0.000 1.260 51 P CA 0.381 63.349 63.100 -0.221 0.000 0.800 51 P CB -0.051 31.579 31.700 -0.117 0.000 1.162 52 F N -1.769 118.038 119.950 -0.238 0.000 2.631 52 F HA 0.810 5.337 4.527 -0.000 0.000 0.328 52 F C -0.339 175.262 175.800 -0.331 0.000 1.067 52 F CA -2.407 55.415 58.000 -0.296 0.000 0.969 52 F CB 0.342 39.129 39.000 -0.356 0.000 1.332 52 F HN -0.225 nan 8.300 nan 0.000 0.490 53 A N 1.254 124.007 122.820 -0.112 0.000 2.522 53 A HA 0.083 4.403 4.320 -0.000 0.000 0.256 53 A C 0.384 177.890 177.584 -0.131 0.000 1.086 53 A CA -0.146 51.765 52.037 -0.211 0.000 0.763 53 A CB -0.855 18.026 19.000 -0.199 0.000 1.024 53 A HN 0.985 nan 8.150 nan 0.000 0.502 54 Y N 1.803 121.823 120.300 -0.466 0.000 2.333 54 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 54 Y C 1.615 177.484 175.900 -0.050 0.000 1.144 54 Y CA 2.333 60.243 58.100 -0.316 0.000 1.228 54 Y CB 0.189 38.325 38.460 -0.540 0.000 0.985 54 Y HN 0.794 nan 8.280 nan 0.000 0.542 55 D N 0.458 120.910 120.400 0.086 0.000 2.228 55 D HA -0.220 4.420 4.640 -0.000 0.000 0.203 55 D C 2.067 178.614 176.300 0.411 0.000 0.988 55 D CA 1.780 55.892 54.000 0.187 0.000 0.864 55 D CB -0.469 40.244 40.800 -0.145 0.000 0.928 55 D HN 0.691 nan 8.370 nan 0.000 0.469 56 I N -2.343 118.383 120.570 0.260 0.000 2.830 56 I HA -0.106 4.063 4.170 -0.000 0.000 0.263 56 I C 1.760 178.073 176.117 0.327 0.000 1.230 56 I CA 0.818 62.393 61.300 0.459 0.000 1.480 56 I CB -0.215 37.929 38.000 0.240 0.000 1.095 56 I HN -0.100 nan 8.210 nan 0.000 0.455 57 L N 1.076 122.299 121.223 -0.001 0.000 2.408 57 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 57 L C 2.826 179.658 176.870 -0.064 0.000 1.081 57 L CA 1.010 55.653 54.840 -0.328 0.000 0.840 57 L CB -0.822 40.849 42.059 -0.646 0.000 1.002 57 L HN 0.361 nan 8.230 nan 0.000 0.468 58 T N -2.516 112.224 114.554 0.311 0.000 2.685 58 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 58 T C 1.849 176.765 174.700 0.360 0.000 1.034 58 T CA 2.106 64.505 62.100 0.499 0.000 1.149 58 T CB -1.050 68.176 68.868 0.598 0.000 0.860 58 T HN 0.455 nan 8.240 nan 0.000 0.449 59 T N -0.680 114.015 114.554 0.235 0.000 3.072 59 T HA 0.135 4.485 4.350 -0.000 0.000 0.266 59 T C 1.831 176.599 174.700 0.113 0.000 1.127 59 T CA 0.576 62.735 62.100 0.099 0.000 1.107 59 T CB -0.548 68.312 68.868 -0.013 0.000 0.910 59 T HN 0.320 nan 8.240 nan 0.000 0.513 60 V N -0.251 119.748 119.914 0.142 0.000 2.599 60 V HA 0.244 4.364 4.120 -0.000 0.000 0.245 60 V C 1.309 177.564 176.094 0.269 0.000 1.046 60 V CA 0.343 62.792 62.300 0.248 0.000 1.065 60 V CB -0.662 31.256 31.823 0.157 0.000 0.703 60 V HN 0.438 nan 8.190 nan 0.000 0.464 66 R N 1.659 122.052 120.500 -0.179 0.000 2.339 66 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 66 R C 1.675 177.671 176.300 -0.507 0.000 1.018 66 R CA 1.121 56.832 56.100 -0.647 0.000 1.036 66 R CB -0.412 28.783 30.300 -1.842 0.000 0.899 66 R HN 0.528 nan 8.270 nan 0.000 0.473 67 V N -2.512 117.236 119.914 -0.277 0.000 2.626 67 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 67 V C 0.855 176.724 176.094 -0.375 0.000 1.067 67 V CA 1.108 63.236 62.300 -0.286 0.000 1.081 67 V CB -0.703 30.846 31.823 -0.458 0.000 0.686 67 V HN 0.056 nan 8.190 nan 0.000 0.468 68 F N 2.388 122.297 119.950 -0.069 0.000 2.669 68 F HA 0.738 5.264 4.527 -0.000 0.000 0.353 68 F C 0.657 176.458 175.800 0.002 0.000 1.192 68 F CA 0.380 58.370 58.000 -0.017 0.000 1.317 68 F CB -0.226 38.788 39.000 0.024 0.000 1.652 68 F HN 0.291 nan 8.300 nan 0.000 0.608 69 A N 1.676 124.566 122.820 0.117 0.000 2.437 69 A HA 0.397 4.717 4.320 -0.000 0.000 0.293 69 A C -0.716 176.951 177.584 0.139 0.000 1.038 69 A CA -0.986 51.099 52.037 0.079 0.000 0.708 69 A CB 1.009 20.012 19.000 0.006 0.000 1.251 69 A HN 0.318 nan 8.150 nan 0.000 0.409 70 K N 2.675 123.130 120.400 0.091 0.000 2.336 70 K HA 0.288 4.608 4.320 -0.000 0.000 0.290 70 K C -1.520 175.120 176.600 0.066 0.000 1.067 70 K CA 0.228 56.594 56.287 0.133 0.000 0.962 70 K CB 0.019 32.603 32.500 0.140 0.000 1.008 70 K HN 0.621 nan 8.250 nan 0.000 0.467 71 Y N 5.217 125.562 120.300 0.075 0.000 2.335 71 Y HA 0.255 4.804 4.550 -0.000 0.000 0.339 71 Y C -1.781 174.160 175.900 0.069 0.000 0.987 71 Y CA -2.056 56.077 58.100 0.054 0.000 1.140 71 Y CB 1.130 39.607 38.460 0.027 0.000 1.173 71 Y HN 0.643 nan 8.280 nan 0.000 0.486 72 P HA -0.040 nan 4.420 nan 0.000 0.271 72 P C 0.666 178.047 177.300 0.135 0.000 1.233 72 P CA -0.158 63.019 63.100 0.128 0.000 0.789 72 P CB 0.797 32.553 31.700 0.094 0.000 0.951 73 E N 1.930 122.191 120.200 0.102 0.000 2.153 73 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 73 E C 0.667 177.306 176.600 0.065 0.000 0.988 73 E CA 1.613 58.061 56.400 0.081 0.000 0.811 73 E CB -1.162 28.575 29.700 0.062 0.000 0.746 73 E HN 0.499 nan 8.360 nan 0.000 0.466 74 N N 1.266 120.004 118.700 0.063 0.000 2.434 74 N HA 0.060 4.800 4.740 -0.000 0.000 0.196 74 N C 0.110 175.647 175.510 0.045 0.000 1.183 74 N CA 0.083 53.163 53.050 0.050 0.000 0.849 74 N CB -0.228 38.290 38.487 0.051 0.000 0.992 74 N HN 0.227 nan 8.380 nan 0.000 0.460 75 I N 0.465 121.068 120.570 0.056 0.000 2.466 75 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 75 I C -0.396 175.721 176.117 -0.001 0.000 1.026 75 I CA -1.358 59.959 61.300 0.028 0.000 1.078 75 I CB 2.518 40.550 38.000 0.054 0.000 1.249 75 I HN -0.279 nan 8.210 nan 0.000 0.429 76 V N 4.727 124.592 119.914 -0.081 0.000 2.540 76 V HA -0.057 4.063 4.120 -0.000 0.000 0.297 76 V C 0.382 176.295 176.094 -0.300 0.000 1.024 76 V CA 0.368 62.589 62.300 -0.132 0.000 1.105 76 V CB 0.529 32.293 31.823 -0.098 0.000 0.938 76 V HN 0.672 nan 8.190 nan 0.000 0.482 77 D N 3.762 123.943 120.400 -0.364 0.000 2.479 77 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 77 D C 0.616 176.638 176.300 -0.464 0.000 1.131 77 D CA -0.374 53.225 54.000 -0.669 0.000 0.916 77 D CB 0.482 40.974 40.800 -0.513 0.000 1.022 77 D HN 0.608 nan 8.370 nan 0.000 0.515 78 Y N 3.467 123.357 120.300 -0.683 0.000 2.256 78 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 78 Y C 1.067 176.471 175.900 -0.827 0.000 1.155 78 Y CA 1.760 59.416 58.100 -0.741 0.000 1.203 78 Y CB -0.054 37.842 38.460 -0.939 0.000 0.980 78 Y HN 0.308 nan 8.280 nan 0.000 0.530 79 F N -0.056 119.674 119.950 -0.367 0.000 2.149 79 F HA -0.042 4.485 4.527 -0.000 0.000 0.294 79 F C 2.260 177.963 175.800 -0.162 0.000 1.095 79 F CA 1.373 59.124 58.000 -0.414 0.000 1.276 79 F CB -0.682 38.093 39.000 -0.375 0.000 1.023 79 F HN -0.225 nan 8.300 nan 0.000 0.480 80 K N 0.165 120.583 120.400 0.030 0.000 2.148 80 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 80 K C 1.980 178.636 176.600 0.092 0.000 1.050 80 K CA 1.149 57.502 56.287 0.111 0.000 0.942 80 K CB -0.308 32.183 32.500 -0.015 0.000 0.724 80 K HN 0.387 nan 8.250 nan 0.000 0.446 81 Q N 0.262 120.006 119.800 -0.093 0.000 2.224 81 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 81 Q C 2.093 177.989 176.000 -0.173 0.000 0.970 81 Q CA 1.588 57.310 55.803 -0.134 0.000 0.865 81 Q CB 0.005 28.605 28.738 -0.230 0.000 0.922 81 Q HN 0.337 nan 8.270 nan 0.000 0.445 82 S N -0.442 115.081 115.700 -0.295 0.000 2.474 82 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 82 S C 0.444 174.813 174.600 -0.384 0.000 0.997 82 S CA 0.125 58.080 58.200 -0.407 0.000 0.949 82 S CB -0.164 62.701 63.200 -0.558 0.000 0.766 82 S HN 0.092 nan 8.310 nan 0.000 0.517 83 F N 2.441 122.402 119.950 0.019 0.000 2.378 83 F HA 0.415 4.942 4.527 -0.000 0.000 0.325 83 F C -0.850 174.965 175.800 0.025 0.000 1.097 83 F CA -2.278 55.760 58.000 0.064 0.000 1.079 83 F CB 0.598 39.671 39.000 0.121 0.000 1.240 83 F HN -0.125 nan 8.300 nan 0.000 0.519 84 P HA -0.137 nan 4.420 nan 0.000 0.222 84 P C 0.717 178.146 177.300 0.214 0.000 1.147 84 P CA 1.346 64.614 63.100 0.280 0.000 0.790 84 P CB 0.225 32.013 31.700 0.147 0.000 0.780 85 E N 0.231 120.460 120.200 0.048 0.000 2.130 85 E HA 0.034 4.383 4.350 -0.000 0.000 0.196 85 E C 1.442 177.980 176.600 -0.103 0.000 0.998 85 E CA 1.491 57.877 56.400 -0.023 0.000 0.806 85 E CB -0.846 28.817 29.700 -0.062 0.000 0.738 85 E HN 0.401 nan 8.360 nan 0.000 0.459 86 G N -0.909 107.639 108.800 -0.420 0.000 2.615 86 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.218 86 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.218 86 G C -0.742 173.974 174.900 -0.307 0.000 1.339 86 G CA -0.331 44.326 45.100 -0.738 0.000 0.884 86 G HN 0.400 nan 8.290 nan 0.000 0.559 87 Y N -2.230 117.898 120.300 -0.287 0.000 2.764 87 Y HA 0.850 5.399 4.550 -0.000 0.000 0.331 87 Y C -0.110 175.812 175.900 0.037 0.000 1.280 87 Y CA -0.349 57.698 58.100 -0.088 0.000 1.065 87 Y CB 0.877 39.323 38.460 -0.024 0.000 1.319 87 Y HN 1.993 nan 8.280 nan 0.000 0.453 88 S N 0.898 116.662 115.700 0.108 0.000 2.595 88 S HA 0.837 5.307 4.470 -0.000 0.000 0.281 88 S C -1.618 173.137 174.600 0.259 0.000 1.117 88 S CA -0.598 57.572 58.200 -0.051 0.000 0.873 88 S CB 2.123 65.279 63.200 -0.074 0.000 1.108 88 S HN 1.491 nan 8.310 nan 0.000 0.477 89 W N 0.264 121.588 121.300 0.041 0.000 3.107 89 W HA 0.771 5.430 4.660 -0.000 0.000 0.331 89 W C -1.618 174.843 176.519 -0.096 0.000 1.204 89 W CA -0.793 56.559 57.345 0.011 0.000 1.184 89 W CB 0.855 30.348 29.460 0.055 0.000 1.421 89 W HN 0.744 nan 8.180 nan 0.000 0.544 90 E N 1.987 122.367 120.200 0.300 0.000 2.266 90 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 90 E C -1.126 175.574 176.600 0.168 0.000 0.879 90 E CA -1.069 55.428 56.400 0.161 0.000 0.762 90 E CB 3.455 33.163 29.700 0.014 0.000 1.199 90 E HN 0.386 nan 8.360 nan 0.000 0.422 91 R N 1.090 121.664 120.500 0.124 0.000 2.626 91 R HA 0.422 4.761 4.340 -0.000 0.000 0.274 91 R C -1.638 174.579 176.300 -0.139 0.000 1.031 91 R CA -0.536 55.526 56.100 -0.063 0.000 0.898 91 R CB 1.711 31.916 30.300 -0.158 0.000 1.222 91 R HN 0.674 nan 8.270 nan 0.000 0.455 92 S N 3.795 119.384 115.700 -0.186 0.000 2.519 92 S HA 0.540 5.009 4.470 -0.000 0.000 0.309 92 S C -0.378 174.081 174.600 -0.236 0.000 1.100 92 S CA -0.916 57.177 58.200 -0.179 0.000 1.059 92 S CB 1.397 64.526 63.200 -0.118 0.000 1.008 92 S HN 0.566 nan 8.310 nan 0.000 0.478 93 M N 3.523 122.974 119.600 -0.248 0.000 2.023 93 M HA 0.339 4.818 4.480 -0.000 0.000 0.325 93 M C -0.275 175.937 176.300 -0.146 0.000 0.963 93 M CA -0.161 54.974 55.300 -0.275 0.000 0.928 93 M CB 0.963 33.320 32.600 -0.405 0.000 1.429 93 M HN 0.813 nan 8.290 nan 0.000 0.404 94 N N 2.388 121.010 118.700 -0.129 0.000 2.437 94 N HA 0.274 5.014 4.740 -0.000 0.000 0.243 94 N C -1.513 173.922 175.510 -0.125 0.000 1.041 94 N CA -0.368 52.636 53.050 -0.077 0.000 0.940 94 N CB 0.732 39.189 38.487 -0.049 0.000 1.133 94 N HN 0.426 nan 8.380 nan 0.000 0.506 95 Y N 1.247 121.543 120.300 -0.007 0.000 2.304 95 Y HA 0.039 4.589 4.550 -0.000 0.000 0.327 95 Y C 1.794 177.669 175.900 -0.042 0.000 1.209 95 Y CA -0.360 57.704 58.100 -0.061 0.000 1.299 95 Y CB 0.941 39.412 38.460 0.017 0.000 1.249 95 Y HN 0.587 nan 8.280 nan 0.000 0.519 96 E N -0.013 120.231 120.200 0.074 0.000 2.267 96 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 96 E C 0.357 177.059 176.600 0.170 0.000 0.998 96 E CA 1.615 58.080 56.400 0.109 0.000 0.830 96 E CB -0.178 29.584 29.700 0.103 0.000 0.751 96 E HN 0.766 nan 8.360 nan 0.000 0.491 97 D N -0.536 120.030 120.400 0.276 0.000 2.342 97 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 97 D C 1.279 177.646 176.300 0.112 0.000 1.101 97 D CA 0.393 54.521 54.000 0.213 0.000 0.837 97 D CB 0.509 41.473 40.800 0.273 0.000 0.938 97 D HN 0.353 nan 8.370 nan 0.000 0.508 98 G N -0.569 108.276 108.800 0.075 0.000 2.213 98 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 98 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 98 G C 0.714 175.537 174.900 -0.128 0.000 0.991 98 G CA -0.109 44.984 45.100 -0.012 0.000 0.629 98 G HN 0.775 nan 8.290 nan 0.000 0.517 99 G N 0.588 109.250 108.800 -0.229 0.000 2.340 99 G HA2 0.494 4.454 3.960 -0.000 0.000 0.245 99 G HA3 0.494 4.454 3.960 -0.000 0.000 0.245 99 G C -0.072 174.546 174.900 -0.471 0.000 1.294 99 G CA 0.224 44.796 45.100 -0.880 0.000 0.896 99 G HN 0.581 nan 8.290 nan 0.000 0.522 100 I N 1.092 121.389 120.570 -0.455 0.000 2.498 100 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 100 I C -0.508 175.562 176.117 -0.077 0.000 1.032 100 I CA -0.804 60.419 61.300 -0.128 0.000 1.073 100 I CB 1.448 39.379 38.000 -0.115 0.000 1.251 100 I HN 0.288 nan 8.210 nan 0.000 0.426 101 C N 4.761 124.065 119.300 0.006 0.000 2.369 101 C HA 0.524 4.984 4.460 -0.000 0.000 0.322 101 C C 0.100 174.913 174.990 -0.294 0.000 1.258 101 C CA -0.674 58.243 59.018 -0.168 0.000 1.487 101 C CB 1.076 28.761 27.740 -0.093 0.000 2.165 101 C HN 0.651 nan 8.230 nan 0.000 0.483 102 N N 1.688 120.167 118.700 -0.368 0.000 2.362 102 N HA 0.809 5.549 4.740 -0.000 0.000 0.298 102 N C -0.588 174.715 175.510 -0.345 0.000 1.048 102 N CA 0.001 52.883 53.050 -0.279 0.000 0.858 102 N CB 1.938 40.311 38.487 -0.190 0.000 1.218 102 N HN 0.914 nan 8.380 nan 0.000 0.488 103 A N 0.515 123.218 122.820 -0.195 0.000 2.539 103 A HA 0.830 5.150 4.320 -0.000 0.000 0.296 103 A C -0.611 176.911 177.584 -0.102 0.000 1.073 103 A CA -0.632 51.335 52.037 -0.117 0.000 0.700 103 A CB 1.205 20.232 19.000 0.045 0.000 1.296 103 A HN 0.604 nan 8.150 nan 0.000 0.405 104 T N -1.074 113.297 114.554 -0.306 0.000 2.903 104 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 104 T C -0.949 173.250 174.700 -0.835 0.000 1.093 104 T CA -0.722 61.062 62.100 -0.527 0.000 1.002 104 T CB 1.643 70.335 68.868 -0.294 0.000 1.127 104 T HN 0.776 nan 8.240 nan 0.000 0.488 105 N N 0.985 118.965 118.700 -1.199 0.000 2.500 105 N HA 0.278 5.018 4.740 -0.000 0.000 0.291 105 N C -2.072 173.015 175.510 -0.706 0.000 1.092 105 N CA -0.444 51.990 53.050 -1.028 0.000 0.890 105 N CB 1.626 39.210 38.487 -1.504 0.000 1.466 105 N HN 0.718 nan 8.380 nan 0.000 0.507 106 D N 4.352 124.528 120.400 -0.373 0.000 2.359 106 D HA 0.322 4.962 4.640 -0.000 0.000 0.230 106 D C -0.505 175.705 176.300 -0.151 0.000 1.118 106 D CA -0.196 53.664 54.000 -0.234 0.000 0.844 106 D CB 0.698 41.420 40.800 -0.129 0.000 1.059 106 D HN 0.425 nan 8.370 nan 0.000 0.493 107 I N 3.677 124.125 120.570 -0.204 0.000 2.321 107 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 107 I C 0.535 176.737 176.117 0.141 0.000 0.998 107 I CA -0.473 60.818 61.300 -0.015 0.000 1.227 107 I CB 1.482 39.363 38.000 -0.198 0.000 1.368 107 I HN 0.327 nan 8.210 nan 0.000 0.466 108 T N 3.786 118.501 114.554 0.269 0.000 2.930 108 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 108 T C -0.804 174.122 174.700 0.376 0.000 1.052 108 T CA -0.859 61.407 62.100 0.277 0.000 1.017 108 T CB 2.346 71.305 68.868 0.151 0.000 1.137 108 T HN 0.272 nan 8.240 nan 0.000 0.511 109 L N 1.228 122.642 121.223 0.319 0.000 2.362 109 L HA 0.679 5.019 4.340 -0.000 0.000 0.275 109 L C -1.294 175.617 176.870 0.068 0.000 0.998 109 L CA -0.308 54.636 54.840 0.174 0.000 0.820 109 L CB 1.759 43.919 42.059 0.170 0.000 1.270 109 L HN 0.853 nan 8.230 nan 0.000 0.415 110 D N 4.109 124.506 120.400 -0.004 0.000 2.404 110 D HA 0.510 5.150 4.640 -0.000 0.000 0.267 110 D C 0.588 176.857 176.300 -0.051 0.000 1.194 110 D CA 0.823 54.818 54.000 -0.009 0.000 0.910 110 D CB 0.894 41.697 40.800 0.005 0.000 1.090 110 D HN 0.876 nan 8.370 nan 0.000 0.511 111 G N 4.518 113.286 108.800 -0.054 0.000 2.720 111 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.293 111 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.293 111 G C 0.537 175.360 174.900 -0.129 0.000 1.256 111 G CA 0.539 45.598 45.100 -0.067 0.000 0.974 111 G HN 0.550 nan 8.290 nan 0.000 0.551 112 D N 0.174 120.493 120.400 -0.134 0.000 2.440 112 D HA 0.332 4.972 4.640 -0.000 0.000 0.216 112 D C 0.471 176.626 176.300 -0.241 0.000 1.150 112 D CA 0.625 54.516 54.000 -0.183 0.000 0.832 112 D CB -0.201 40.545 40.800 -0.089 0.000 0.992 112 D HN 0.733 nan 8.370 nan 0.000 0.502 113 C N 1.476 120.640 119.300 -0.226 0.000 2.340 113 C HA 0.544 5.004 4.460 -0.000 0.000 0.323 113 C C -0.719 174.171 174.990 -0.166 0.000 1.260 113 C CA -0.724 58.196 59.018 -0.164 0.000 1.464 113 C CB -0.851 26.851 27.740 -0.064 0.000 2.156 113 C HN 0.198 nan 8.230 nan 0.000 0.476 114 Y N 5.238 125.548 120.300 0.017 0.000 2.309 114 Y HA 0.458 5.008 4.550 -0.000 0.000 0.327 114 Y C 0.580 176.482 175.900 0.004 0.000 1.172 114 Y CA -0.102 58.045 58.100 0.077 0.000 1.280 114 Y CB 0.688 39.282 38.460 0.222 0.000 1.234 114 Y HN 0.671 nan 8.280 nan 0.000 0.512 115 I N 4.018 124.745 120.570 0.262 0.000 2.418 115 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 115 I C -1.721 174.594 176.117 0.330 0.000 1.008 115 I CA -0.911 60.477 61.300 0.147 0.000 1.104 115 I CB 0.546 38.608 38.000 0.105 0.000 1.264 115 I HN 0.427 nan 8.210 nan 0.000 0.438 116 Y N 5.430 125.802 120.300 0.121 0.000 2.342 116 Y HA 0.447 4.996 4.550 -0.000 0.000 0.334 116 Y C 0.137 176.058 175.900 0.035 0.000 1.067 116 Y CA -1.403 56.740 58.100 0.071 0.000 1.128 116 Y CB 0.945 39.474 38.460 0.115 0.000 1.200 116 Y HN 0.516 nan 8.280 nan 0.000 0.464 117 E N 4.191 124.469 120.200 0.131 0.000 2.141 117 E HA 0.508 4.857 4.350 -0.000 0.000 0.259 117 E C -1.415 175.166 176.600 -0.032 0.000 0.883 117 E CA -0.249 56.178 56.400 0.045 0.000 0.744 117 E CB 0.606 30.307 29.700 0.001 0.000 1.150 117 E HN 0.651 nan 8.360 nan 0.000 0.420 118 I N 3.261 123.834 120.570 0.005 0.000 2.493 118 I HA 0.478 4.648 4.170 -0.000 0.000 0.298 118 I C -0.232 175.853 176.117 -0.053 0.000 0.998 118 I CA -1.018 60.246 61.300 -0.060 0.000 1.137 118 I CB 1.860 39.876 38.000 0.026 0.000 1.310 118 I HN 0.320 nan 8.210 nan 0.000 0.445 119 R N 4.926 125.371 120.500 -0.092 0.000 2.575 119 R HA 0.576 4.916 4.340 -0.000 0.000 0.293 119 R C -2.077 174.223 176.300 -0.000 0.000 0.983 119 R CA -0.509 55.553 56.100 -0.063 0.000 0.887 119 R CB 1.243 31.486 30.300 -0.096 0.000 1.184 119 R HN 0.480 nan 8.270 nan 0.000 0.445 120 F N 3.348 123.215 119.950 -0.138 0.000 2.547 120 F HA 0.539 5.065 4.527 -0.000 0.000 0.316 120 F C -1.404 174.362 175.800 -0.056 0.000 1.121 120 F CA -0.581 57.372 58.000 -0.078 0.000 0.911 120 F CB 2.037 41.024 39.000 -0.022 0.000 1.179 120 F HN 0.533 nan 8.300 nan 0.000 0.443 121 D N 4.553 124.724 120.400 -0.382 0.000 2.602 121 D HA 0.342 4.981 4.640 -0.000 0.000 0.245 121 D C -0.691 175.462 176.300 -0.245 0.000 1.325 121 D CA -0.368 53.532 54.000 -0.166 0.000 0.952 121 D CB 2.024 42.758 40.800 -0.111 0.000 1.317 121 D HN 0.781 nan 8.370 nan 0.000 0.577 122 G N 0.518 109.313 108.800 -0.009 0.000 2.416 122 G HA2 0.654 4.614 3.960 -0.000 0.000 0.329 122 G HA3 0.654 4.614 3.960 -0.000 0.000 0.329 122 G C -0.124 174.869 174.900 0.155 0.000 1.173 122 G CA -0.590 44.591 45.100 0.136 0.000 0.929 122 G HN 0.321 nan 8.290 nan 0.000 0.475 123 V N -0.506 119.421 119.914 0.022 0.000 3.130 123 V HA 0.687 4.806 4.120 -0.000 0.000 0.310 123 V C 0.221 176.210 176.094 -0.174 0.000 1.158 123 V CA -1.201 61.092 62.300 -0.012 0.000 1.029 123 V CB 1.853 33.655 31.823 -0.034 0.000 1.057 123 V HN 0.746 nan 8.190 nan 0.000 0.436 124 N N -0.504 118.151 118.700 -0.076 0.000 2.741 124 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 124 N C -0.761 174.661 175.510 -0.146 0.000 1.115 124 N CA 1.130 54.119 53.050 -0.103 0.000 0.724 124 N CB -1.438 36.975 38.487 -0.124 0.000 1.090 124 N HN 0.748 nan 8.380 nan 0.000 0.558 125 F N 1.271 121.232 119.950 0.018 0.000 2.445 125 F HA 0.295 4.822 4.527 -0.000 0.000 0.359 125 F C -1.399 174.405 175.800 0.007 0.000 1.101 125 F CA -1.798 56.205 58.000 0.004 0.000 1.177 125 F CB 0.510 39.491 39.000 -0.031 0.000 1.110 125 F HN -0.150 nan 8.300 nan 0.000 0.522 126 P HA 0.043 nan 4.420 nan 0.000 0.268 126 P C 0.172 177.519 177.300 0.078 0.000 1.205 126 P CA 0.127 63.282 63.100 0.091 0.000 0.771 126 P CB 0.956 32.694 31.700 0.063 0.000 0.858 127 A N 3.828 126.682 122.820 0.057 0.000 1.978 127 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 127 A C 1.548 179.137 177.584 0.008 0.000 1.170 127 A CA 1.974 54.033 52.037 0.035 0.000 0.636 127 A CB -1.040 17.979 19.000 0.031 0.000 0.810 127 A HN 0.707 nan 8.150 nan 0.000 0.448 128 N N -0.057 118.645 118.700 0.003 0.000 2.280 128 N HA 0.175 4.914 4.740 -0.000 0.000 0.192 128 N C 0.708 176.194 175.510 -0.040 0.000 1.109 128 N CA 0.592 53.632 53.050 -0.017 0.000 0.855 128 N CB -0.693 37.788 38.487 -0.010 0.000 0.974 128 N HN 0.266 nan 8.380 nan 0.000 0.482 129 G N 1.263 110.039 108.800 -0.039 0.000 2.599 129 G HA2 0.267 4.227 3.960 -0.000 0.000 0.264 129 G HA3 0.267 4.227 3.960 -0.000 0.000 0.264 129 G C -1.295 173.497 174.900 -0.179 0.000 1.200 129 G CA -1.139 43.902 45.100 -0.097 0.000 0.896 129 G HN -0.005 nan 8.290 nan 0.000 0.536 130 P HA -0.114 nan 4.420 nan 0.000 0.218 130 P C 1.839 178.955 177.300 -0.307 0.000 1.148 130 P CA 0.746 63.628 63.100 -0.362 0.000 0.822 130 P CB 0.172 31.515 31.700 -0.595 0.000 0.784 131 V N -0.120 119.603 119.914 -0.318 0.000 2.283 131 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 131 V C 2.632 178.596 176.094 -0.217 0.000 1.039 131 V CA 1.679 63.792 62.300 -0.313 0.000 1.016 131 V CB -1.045 30.431 31.823 -0.577 0.000 0.650 131 V HN 0.013 nan 8.190 nan 0.000 0.449 132 M N -0.612 118.900 119.600 -0.146 0.000 2.394 132 M HA -0.007 4.472 4.480 -0.000 0.000 0.264 132 M C 1.883 178.134 176.300 -0.082 0.000 1.073 132 M CA 1.163 56.417 55.300 -0.076 0.000 1.111 132 M CB -0.944 31.647 32.600 -0.015 0.000 1.401 132 M HN 0.319 nan 8.290 nan 0.000 0.448 133 Q N 0.667 120.407 119.800 -0.101 0.000 2.360 133 Q HA 0.104 4.444 4.340 -0.000 0.000 0.202 133 Q C -0.105 175.832 176.000 -0.105 0.000 0.915 133 Q CA 0.066 55.815 55.803 -0.091 0.000 0.943 133 Q CB 0.224 28.910 28.738 -0.086 0.000 1.064 133 Q HN 0.464 nan 8.270 nan 0.000 0.511 134 K N 1.108 121.427 120.400 -0.136 0.000 3.419 134 K HA -0.168 4.151 4.320 -0.000 0.000 0.272 134 K C 0.138 176.662 176.600 -0.125 0.000 0.973 134 K CA 0.156 56.354 56.287 -0.149 0.000 0.749 134 K CB -0.487 31.929 32.500 -0.141 0.000 1.403 134 K HN 0.041 nan 8.250 nan 0.000 0.456 135 R N -0.393 120.022 120.500 -0.141 0.000 2.468 135 R HA 0.026 4.366 4.340 -0.000 0.000 0.280 135 R C 0.615 176.841 176.300 -0.124 0.000 0.963 135 R CA 0.464 56.492 56.100 -0.120 0.000 1.083 135 R CB 0.258 30.482 30.300 -0.126 0.000 1.200 135 R HN 0.522 nan 8.270 nan 0.000 0.541 136 T N -2.580 111.889 114.554 -0.142 0.000 2.897 136 T HA 0.334 4.684 4.350 -0.000 0.000 0.294 136 T C 1.350 175.989 174.700 -0.102 0.000 1.004 136 T CA -0.584 61.432 62.100 -0.139 0.000 1.106 136 T CB 1.969 70.726 68.868 -0.184 0.000 0.949 136 T HN -0.203 nan 8.240 nan 0.000 0.520 137 V N 2.303 122.167 119.914 -0.084 0.000 2.599 137 V HA 0.322 4.442 4.120 -0.000 0.000 0.237 137 V C 0.717 176.808 176.094 -0.005 0.000 1.081 137 V CA 1.137 63.419 62.300 -0.029 0.000 1.107 137 V CB -0.631 31.180 31.823 -0.020 0.000 0.808 137 V HN 1.163 nan 8.190 nan 0.000 0.486 138 K N -1.928 118.457 120.400 -0.025 0.000 2.711 138 K HA 0.213 4.533 4.320 -0.000 0.000 0.294 138 K C -2.151 174.469 176.600 0.033 0.000 1.037 138 K CA -0.862 55.446 56.287 0.035 0.000 0.858 138 K CB 0.568 33.156 32.500 0.146 0.000 1.521 138 K HN 0.021 nan 8.250 nan 0.000 0.386 139 W N 1.755 123.162 121.300 0.178 0.000 2.316 139 W HA 0.266 4.925 4.660 -0.000 0.000 0.321 139 W C 0.410 177.015 176.519 0.144 0.000 1.203 139 W CA -0.258 57.181 57.345 0.157 0.000 1.214 139 W CB 0.974 30.521 29.460 0.145 0.000 1.169 139 W HN 0.314 nan 8.180 nan 0.000 0.561 140 E N 2.862 123.285 120.200 0.371 0.000 2.374 140 E HA 0.199 4.549 4.350 -0.000 0.000 0.260 140 E C -1.987 174.672 176.600 0.099 0.000 1.101 140 E CA -1.616 54.900 56.400 0.193 0.000 0.907 140 E CB -0.091 29.686 29.700 0.128 0.000 1.014 140 E HN 0.019 nan 8.360 nan 0.000 0.427 141 P HA 0.010 nan 4.420 nan 0.000 0.270 141 P C -0.616 176.647 177.300 -0.062 0.000 1.223 141 P CA 0.187 63.184 63.100 -0.172 0.000 0.785 141 P CB 0.648 32.105 31.700 -0.406 0.000 0.923 142 S N -0.822 114.867 115.700 -0.020 0.000 2.671 142 S HA 0.713 5.182 4.470 -0.000 0.000 0.277 142 S C -1.163 173.463 174.600 0.044 0.000 1.165 142 S CA -0.647 57.537 58.200 -0.027 0.000 0.822 142 S CB 1.244 64.376 63.200 -0.114 0.000 1.150 142 S HN 0.230 nan 8.310 nan 0.000 0.479 143 T N 1.334 115.910 114.554 0.035 0.000 2.864 143 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 143 T C -0.895 173.867 174.700 0.104 0.000 1.011 143 T CA -0.441 61.717 62.100 0.096 0.000 0.975 143 T CB 1.092 69.998 68.868 0.063 0.000 0.962 143 T HN 0.704 nan 8.240 nan 0.000 0.448 144 E N 2.611 122.906 120.200 0.158 0.000 2.283 144 E HA 0.302 4.651 4.350 -0.000 0.000 0.278 144 E C -0.733 175.899 176.600 0.054 0.000 1.027 144 E CA -0.758 55.702 56.400 0.100 0.000 0.843 144 E CB 0.545 30.351 29.700 0.175 0.000 1.062 144 E HN 0.162 nan 8.360 nan 0.000 0.401 145 K N 3.712 124.122 120.400 0.016 0.000 2.263 145 K HA 0.338 4.658 4.320 -0.000 0.000 0.272 145 K C -1.153 175.292 176.600 -0.258 0.000 1.033 145 K CA -0.380 55.827 56.287 -0.134 0.000 0.884 145 K CB 0.915 33.442 32.500 0.044 0.000 1.107 145 K HN 0.328 nan 8.250 nan 0.000 0.460 146 L N 4.918 125.759 121.223 -0.637 0.000 2.322 146 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 146 L C -0.902 175.587 176.870 -0.635 0.000 1.014 146 L CA -0.793 53.688 54.840 -0.598 0.000 0.815 146 L CB 0.653 42.272 42.059 -0.734 0.000 1.247 146 L HN 0.553 nan 8.230 nan 0.000 0.421 147 Y N 0.623 120.658 120.300 -0.442 0.000 2.571 147 Y HA 0.791 5.341 4.550 -0.000 0.000 0.341 147 Y C -0.908 174.908 175.900 -0.140 0.000 1.076 147 Y CA -1.667 56.288 58.100 -0.242 0.000 1.029 147 Y CB 0.719 39.154 38.460 -0.041 0.000 1.308 147 Y HN 0.170 nan 8.280 nan 0.000 0.461 148 V N 3.396 123.300 119.914 -0.016 0.000 2.732 148 V HA 0.615 4.735 4.120 -0.000 0.000 0.297 148 V C -0.145 175.949 176.094 -0.001 0.000 1.060 148 V CA -0.424 61.823 62.300 -0.089 0.000 1.038 148 V CB 1.301 33.096 31.823 -0.047 0.000 1.003 148 V HN 0.851 nan 8.190 nan 0.000 0.481 149 R N 2.516 122.978 120.500 -0.064 0.000 2.563 149 R HA 0.304 4.644 4.340 -0.000 0.000 0.262 149 R C -1.257 175.026 176.300 -0.029 0.000 1.128 149 R CA -0.477 55.620 56.100 -0.004 0.000 0.969 149 R CB 1.168 31.486 30.300 0.030 0.000 1.251 149 R HN 0.737 nan 8.270 nan 0.000 0.442 150 D N 3.156 123.553 120.400 -0.004 0.000 2.772 150 D HA -0.173 4.467 4.640 -0.000 0.000 0.233 150 D C 0.776 177.071 176.300 -0.009 0.000 1.143 150 D CA 2.174 56.170 54.000 -0.006 0.000 0.700 150 D CB -1.136 39.659 40.800 -0.008 0.000 1.076 150 D HN 1.084 nan 8.370 nan 0.000 0.430 151 G N -2.304 106.491 108.800 -0.009 0.000 2.189 151 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 151 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 151 G C 0.536 175.438 174.900 0.002 0.000 0.975 151 G CA 1.420 46.520 45.100 0.001 0.000 0.644 151 G HN 1.330 nan 8.290 nan 0.000 0.537 152 V N -3.124 116.765 119.914 -0.042 0.000 3.182 152 V HA 0.937 5.057 4.120 -0.000 0.000 0.311 152 V C 0.040 175.978 176.094 -0.261 0.000 1.221 152 V CA -1.346 60.905 62.300 -0.082 0.000 1.060 152 V CB 1.948 33.758 31.823 -0.022 0.000 1.164 152 V HN 0.741 nan 8.190 nan 0.000 0.466 153 L N 1.729 122.701 121.223 -0.419 0.000 2.322 153 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 153 L C -0.269 176.443 176.870 -0.263 0.000 1.014 153 L CA -0.215 54.332 54.840 -0.489 0.000 0.815 153 L CB 1.273 42.777 42.059 -0.926 0.000 1.247 153 L HN 0.727 nan 8.230 nan 0.000 0.421 154 K N 3.333 123.460 120.400 -0.455 0.000 2.156 154 K HA 0.814 5.134 4.320 -0.000 0.000 0.254 154 K C -0.426 175.926 176.600 -0.414 0.000 0.950 154 K CA -0.638 55.324 56.287 -0.541 0.000 0.849 154 K CB 1.950 33.825 32.500 -1.041 0.000 1.100 154 K HN 0.786 nan 8.250 nan 0.000 0.434 155 G N 2.072 110.755 108.800 -0.194 0.000 2.744 155 G HA2 0.402 4.361 3.960 -0.000 0.000 0.286 155 G HA3 0.402 4.361 3.960 -0.000 0.000 0.286 155 G C -1.310 173.583 174.900 -0.011 0.000 1.497 155 G CA -0.468 44.627 45.100 -0.008 0.000 1.070 155 G HN 0.328 nan 8.290 nan 0.000 0.539 156 D N 0.528 120.966 120.400 0.063 0.000 2.350 156 D HA 0.634 5.274 4.640 -0.000 0.000 0.245 156 D C -0.753 175.568 176.300 0.036 0.000 1.036 156 D CA -0.392 53.654 54.000 0.076 0.000 0.848 156 D CB 2.838 43.728 40.800 0.149 0.000 1.307 156 D HN 0.373 nan 8.370 nan 0.000 0.469 157 V N 1.752 121.659 119.914 -0.013 0.000 2.891 157 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 157 V C -1.430 174.545 176.094 -0.198 0.000 1.171 157 V CA -0.767 61.468 62.300 -0.110 0.000 0.943 157 V CB 2.053 33.755 31.823 -0.201 0.000 1.037 157 V HN 0.486 nan 8.190 nan 0.000 0.427 158 N N 7.130 125.735 118.700 -0.159 0.000 2.415 158 N HA 0.465 5.205 4.740 -0.000 0.000 0.246 158 N C -0.406 174.964 175.510 -0.234 0.000 1.078 158 N CA -0.401 52.553 53.050 -0.159 0.000 0.942 158 N CB 0.640 39.075 38.487 -0.086 0.000 1.140 158 N HN 0.546 nan 8.380 nan 0.000 0.501 159 M N 1.788 121.188 119.600 -0.332 0.000 2.528 159 M HA 0.653 5.133 4.480 -0.000 0.000 0.318 159 M C -0.309 176.023 176.300 0.053 0.000 1.195 159 M CA -0.822 54.301 55.300 -0.296 0.000 1.000 159 M CB 1.570 33.654 32.600 -0.860 0.000 1.615 159 M HN 0.437 nan 8.290 nan 0.000 0.469 160 A N 2.474 125.464 122.820 0.284 0.000 2.488 160 A HA 0.759 5.078 4.320 -0.000 0.000 0.295 160 A C -1.553 176.245 177.584 0.355 0.000 1.045 160 A CA -0.653 51.554 52.037 0.284 0.000 0.703 160 A CB 1.336 20.411 19.000 0.125 0.000 1.271 160 A HN 0.792 nan 8.150 nan 0.000 0.400 161 L N 2.591 123.920 121.223 0.175 0.000 2.282 161 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 161 L C 0.791 177.706 176.870 0.075 0.000 1.033 161 L CA -0.537 54.279 54.840 -0.039 0.000 0.807 161 L CB 1.947 43.859 42.059 -0.246 0.000 1.209 161 L HN 0.860 nan 8.230 nan 0.000 0.423 162 S N 4.228 119.927 115.700 -0.001 0.000 2.564 162 S HA 0.543 5.013 4.470 -0.000 0.000 0.278 162 S C -0.353 174.142 174.600 -0.174 0.000 1.333 162 S CA -0.745 57.306 58.200 -0.249 0.000 1.048 162 S CB 0.729 63.837 63.200 -0.154 0.000 0.900 162 S HN 0.425 nan 8.310 nan 0.000 0.505 163 L N 2.304 123.403 121.223 -0.208 0.000 2.331 163 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 163 L C 1.507 178.313 176.870 -0.106 0.000 1.022 163 L CA -0.760 54.003 54.840 -0.129 0.000 0.812 163 L CB 1.128 43.124 42.059 -0.104 0.000 1.257 163 L HN 0.779 nan 8.230 nan 0.000 0.435 164 E N 2.278 122.430 120.200 -0.080 0.000 2.118 164 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 164 E C 1.645 178.215 176.600 -0.049 0.000 0.992 164 E CA 1.390 57.756 56.400 -0.056 0.000 0.804 164 E CB 0.048 29.721 29.700 -0.046 0.000 0.741 164 E HN 0.955 nan 8.360 nan 0.000 0.458 165 G N 0.430 109.197 108.800 -0.054 0.000 2.920 165 G HA2 0.305 4.265 3.960 -0.000 0.000 0.208 165 G HA3 0.305 4.265 3.960 -0.000 0.000 0.208 165 G C 0.496 175.373 174.900 -0.039 0.000 1.159 165 G CA 0.279 45.355 45.100 -0.041 0.000 0.784 165 G HN 0.446 nan 8.290 nan 0.000 0.535 166 G N -1.909 106.856 108.800 -0.058 0.000 2.629 166 G HA2 0.505 4.465 3.960 -0.000 0.000 0.686 166 G HA3 0.505 4.465 3.960 -0.000 0.000 0.686 166 G C 0.394 175.250 174.900 -0.074 0.000 1.232 166 G CA -0.033 45.031 45.100 -0.060 0.000 0.803 166 G HN 2.139 nan 8.290 nan 0.000 0.638 167 G N -0.154 108.595 108.800 -0.085 0.000 2.760 167 G HA2 0.361 4.321 3.960 -0.000 0.000 0.246 167 G HA3 0.361 4.321 3.960 -0.000 0.000 0.246 167 G C -0.458 174.317 174.900 -0.209 0.000 1.359 167 G CA 0.724 45.804 45.100 -0.033 0.000 0.861 167 G HN 2.091 nan 8.290 nan 0.000 0.541 168 H N -1.779 117.336 119.070 0.075 0.000 2.834 168 H HA 0.673 5.229 4.556 -0.000 0.000 0.369 168 H C -1.018 174.424 175.328 0.189 0.000 1.174 168 H CA -0.400 55.713 56.048 0.108 0.000 1.165 168 H CB 1.879 31.693 29.762 0.087 0.000 1.820 168 H HN 0.754 nan 8.280 nan 0.000 0.558 169 Y N 1.738 122.140 120.300 0.171 0.000 2.332 169 Y HA 0.391 4.941 4.550 -0.000 0.000 0.326 169 Y C -0.888 175.139 175.900 0.212 0.000 0.978 169 Y CA -1.030 57.164 58.100 0.156 0.000 1.205 169 Y CB 0.547 39.069 38.460 0.104 0.000 1.131 169 Y HN 0.479 nan 8.280 nan 0.000 0.462 170 R N 3.939 124.458 120.500 0.031 0.000 2.490 170 R HA 0.518 4.858 4.340 -0.000 0.000 0.278 170 R C -1.028 175.166 176.300 -0.176 0.000 1.069 170 R CA -0.266 55.812 56.100 -0.037 0.000 1.080 170 R CB 1.230 31.535 30.300 0.007 0.000 1.030 170 R HN 0.782 nan 8.270 nan 0.000 0.491 171 C N 2.045 121.268 119.300 -0.128 0.000 2.782 171 C HA 0.335 4.795 4.460 -0.000 0.000 0.328 171 C C -1.541 173.366 174.990 -0.139 0.000 1.145 171 C CA -0.714 58.153 59.018 -0.250 0.000 1.358 171 C CB 1.519 28.995 27.740 -0.439 0.000 1.841 171 C HN 0.705 nan 8.230 nan 0.000 0.477 172 D N 4.290 124.645 120.400 -0.075 0.000 2.280 172 D HA 0.468 5.107 4.640 -0.000 0.000 0.236 172 D C -0.649 175.752 176.300 0.169 0.000 1.082 172 D CA 0.056 54.055 54.000 -0.002 0.000 0.834 172 D CB 0.907 41.696 40.800 -0.018 0.000 1.100 172 D HN 0.323 nan 8.370 nan 0.000 0.486 173 F N 1.524 121.361 119.950 -0.188 0.000 2.404 173 F HA 0.382 4.908 4.527 -0.000 0.000 0.339 173 F C 0.850 176.557 175.800 -0.155 0.000 1.105 173 F CA -0.781 57.097 58.000 -0.203 0.000 1.087 173 F CB 1.164 40.007 39.000 -0.262 0.000 1.143 173 F HN -0.079 nan 8.300 nan 0.000 0.491 174 K N 2.394 122.784 120.400 -0.016 0.000 2.656 174 K HA 0.434 4.754 4.320 -0.000 0.000 0.241 174 K C -1.040 175.467 176.600 -0.155 0.000 0.967 174 K CA -0.467 55.786 56.287 -0.057 0.000 0.946 174 K CB 1.866 34.342 32.500 -0.040 0.000 1.164 174 K HN 0.538 nan 8.250 nan 0.000 0.459 175 T N 1.030 115.448 114.554 -0.226 0.000 2.855 175 T HA 0.385 4.735 4.350 -0.000 0.000 0.281 175 T C -0.261 174.164 174.700 -0.459 0.000 1.007 175 T CA -0.564 61.291 62.100 -0.408 0.000 1.009 175 T CB 1.706 70.159 68.868 -0.692 0.000 0.983 175 T HN 0.249 nan 8.240 nan 0.000 0.455 176 T N 2.972 117.284 114.554 -0.403 0.000 2.815 176 T HA 0.448 4.798 4.350 -0.000 0.000 0.289 176 T C -1.138 173.438 174.700 -0.205 0.000 1.000 176 T CA -0.497 61.439 62.100 -0.273 0.000 0.958 176 T CB 0.130 68.927 68.868 -0.118 0.000 0.944 176 T HN 0.409 nan 8.240 nan 0.000 0.442 177 Y N 2.271 122.617 120.300 0.077 0.000 2.328 177 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 177 Y C 0.757 176.782 175.900 0.208 0.000 1.008 177 Y CA -0.926 57.325 58.100 0.252 0.000 1.129 177 Y CB 1.076 39.671 38.460 0.225 0.000 1.185 177 Y HN 0.321 nan 8.280 nan 0.000 0.476 178 K N 2.706 123.384 120.400 0.463 0.000 2.559 178 K HA 0.681 5.001 4.320 -0.000 0.000 0.249 178 K C -0.661 176.115 176.600 0.292 0.000 0.958 178 K CA -0.713 55.765 56.287 0.319 0.000 0.901 178 K CB 1.730 34.335 32.500 0.175 0.000 1.124 178 K HN 0.752 nan 8.250 nan 0.000 0.437 179 A N 2.490 125.418 122.820 0.179 0.000 2.445 179 A HA 0.099 4.419 4.320 -0.000 0.000 0.242 179 A C 0.506 178.065 177.584 -0.042 0.000 1.075 179 A CA -0.071 51.914 52.037 -0.086 0.000 0.777 179 A CB 0.277 18.977 19.000 -0.500 0.000 1.013 179 A HN 0.796 nan 8.150 nan 0.000 0.493 180 K N 0.270 120.628 120.400 -0.071 0.000 2.487 180 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 180 K C 0.240 176.800 176.600 -0.068 0.000 1.027 180 K CA 0.867 57.121 56.287 -0.054 0.000 1.054 180 K CB -0.145 32.323 32.500 -0.054 0.000 0.824 180 K HN 0.765 nan 8.250 nan 0.000 0.510 181 K N -1.796 118.542 120.400 -0.103 0.000 2.548 181 K HA 0.289 4.609 4.320 -0.000 0.000 0.282 181 K C -0.817 175.715 176.600 -0.113 0.000 1.006 181 K CA -0.969 55.263 56.287 -0.091 0.000 0.892 181 K CB 1.401 33.848 32.500 -0.090 0.000 1.499 181 K HN -0.309 nan 8.250 nan 0.000 0.433 182 V N 2.064 121.928 119.914 -0.083 0.000 2.485 182 V HA 0.218 4.338 4.120 -0.000 0.000 0.287 182 V C 0.228 176.254 176.094 -0.113 0.000 1.022 182 V CA -0.107 62.145 62.300 -0.079 0.000 1.067 182 V CB 0.299 32.093 31.823 -0.048 0.000 0.967 182 V HN 0.585 nan 8.190 nan 0.000 0.479 183 V N 2.468 122.297 119.914 -0.142 0.000 3.141 183 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 183 V C -0.408 175.625 176.094 -0.103 0.000 1.157 183 V CA -1.124 61.069 62.300 -0.178 0.000 1.041 183 V CB 1.868 33.469 31.823 -0.371 0.000 1.071 183 V HN 0.767 nan 8.190 nan 0.000 0.441 184 Q N 1.186 120.931 119.800 -0.092 0.000 2.313 184 Q HA 0.450 4.790 4.340 -0.000 0.000 0.266 184 Q C -1.013 174.987 176.000 0.000 0.000 0.989 184 Q CA -0.335 55.442 55.803 -0.043 0.000 0.890 184 Q CB 0.880 29.588 28.738 -0.049 0.000 1.200 184 Q HN 0.755 nan 8.270 nan 0.000 0.396 185 L N 7.294 128.533 121.223 0.025 0.000 2.305 185 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 185 L C -1.785 175.088 176.870 0.005 0.000 1.085 185 L CA -1.907 52.958 54.840 0.042 0.000 0.813 185 L CB 0.657 42.728 42.059 0.021 0.000 1.157 185 L HN 0.625 nan 8.230 nan 0.000 0.436 186 P HA 0.224 nan 4.420 nan 0.000 0.278 186 P C -1.078 176.253 177.300 0.051 0.000 1.258 186 P CA -0.591 62.507 63.100 -0.003 0.000 0.811 186 P CB 1.325 33.011 31.700 -0.022 0.000 1.063 187 D N -0.555 119.890 120.400 0.075 0.000 2.423 187 D HA 0.129 4.769 4.640 -0.000 0.000 0.255 187 D C -0.262 176.151 176.300 0.188 0.000 1.174 187 D CA -0.178 53.889 54.000 0.112 0.000 1.008 187 D CB 0.113 40.967 40.800 0.090 0.000 1.101 187 D HN 0.316 nan 8.370 nan 0.000 0.516 188 Y N 1.913 122.224 120.300 0.018 0.000 2.729 188 Y HA -0.012 4.537 4.550 -0.000 0.000 0.331 188 Y C 0.646 176.440 175.900 -0.176 0.000 1.208 188 Y CA 0.836 58.882 58.100 -0.091 0.000 1.521 188 Y CB -0.122 38.259 38.460 -0.132 0.000 1.233 188 Y HN 0.301 nan 8.280 nan 0.000 0.539 189 H N 3.873 122.546 119.070 -0.662 0.000 2.966 189 H HA 0.485 5.041 4.556 -0.000 0.000 0.330 189 H C -1.902 172.808 175.328 -1.031 0.000 1.292 189 H CA -1.264 54.356 56.048 -0.713 0.000 1.127 189 H CB 0.863 30.467 29.762 -0.264 0.000 1.863 189 H HN 0.482 nan 8.280 nan 0.000 0.543 190 F N -0.561 119.198 119.950 -0.318 0.000 2.598 190 F HA 0.612 5.139 4.527 -0.000 0.000 0.327 190 F C -0.346 175.200 175.800 -0.424 0.000 1.057 190 F CA -1.146 56.570 58.000 -0.473 0.000 0.957 190 F CB 2.327 40.931 39.000 -0.661 0.000 1.278 190 F HN 0.267 nan 8.300 nan 0.000 0.484 191 V N 1.326 121.190 119.914 -0.082 0.000 2.532 191 V HA 0.256 4.376 4.120 -0.000 0.000 0.294 191 V C -1.250 174.775 176.094 -0.116 0.000 1.036 191 V CA -0.844 61.362 62.300 -0.157 0.000 0.876 191 V CB 1.532 33.205 31.823 -0.250 0.000 1.012 191 V HN 0.606 nan 8.190 nan 0.000 0.432 192 D N 3.701 124.076 120.400 -0.041 0.000 2.351 192 D HA 0.387 5.027 4.640 -0.000 0.000 0.251 192 D C -0.082 176.092 176.300 -0.209 0.000 1.137 192 D CA 0.261 54.242 54.000 -0.032 0.000 0.879 192 D CB 0.608 41.388 40.800 -0.032 0.000 1.181 192 D HN 0.510 nan 8.370 nan 0.000 0.448 193 H N 1.094 120.149 119.070 -0.026 0.000 2.731 193 H HA 0.392 4.948 4.556 -0.000 0.000 0.368 193 H C -0.635 174.739 175.328 0.078 0.000 1.168 193 H CA -0.485 55.567 56.048 0.006 0.000 1.181 193 H CB 2.148 31.902 29.762 -0.013 0.000 1.743 193 H HN 0.380 nan 8.280 nan 0.000 0.547 194 H N 1.369 120.543 119.070 0.172 0.000 3.221 194 H HA 0.237 4.793 4.556 -0.000 0.000 0.324 194 H C -1.481 173.968 175.328 0.202 0.000 1.212 194 H CA -0.377 55.768 56.048 0.161 0.000 1.624 194 H CB 0.059 29.904 29.762 0.137 0.000 1.899 194 H HN 0.574 nan 8.280 nan 0.000 0.538 195 I N 3.334 124.149 120.570 0.409 0.000 2.392 195 I HA 0.395 4.565 4.170 -0.000 0.000 0.295 195 I C -0.779 175.520 176.117 0.303 0.000 0.985 195 I CA -0.223 61.258 61.300 0.301 0.000 1.221 195 I CB 0.751 38.912 38.000 0.268 0.000 1.366 195 I HN 0.573 nan 8.210 nan 0.000 0.467 196 E N 7.104 127.436 120.200 0.219 0.000 2.321 196 E HA 0.399 4.749 4.350 -0.000 0.000 0.278 196 E C -1.240 175.470 176.600 0.184 0.000 0.902 196 E CA -0.673 55.832 56.400 0.176 0.000 0.758 196 E CB 2.688 32.401 29.700 0.021 0.000 1.213 196 E HN 0.500 nan 8.360 nan 0.000 0.426 197 I N 3.631 124.316 120.570 0.191 0.000 2.322 197 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 197 I C 1.187 177.366 176.117 0.103 0.000 1.060 197 I CA -0.281 61.127 61.300 0.180 0.000 1.309 197 I CB 0.511 38.635 38.000 0.207 0.000 1.415 197 I HN 0.342 nan 8.210 nan 0.000 0.492 198 K N 3.594 124.011 120.400 0.028 0.000 2.167 198 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 198 K C 0.567 177.137 176.600 -0.051 0.000 1.052 198 K CA 0.563 56.798 56.287 -0.086 0.000 0.956 198 K CB 0.082 32.397 32.500 -0.309 0.000 0.735 198 K HN 0.752 nan 8.250 nan 0.000 0.451 199 S N -0.325 115.367 115.700 -0.013 0.000 2.565 199 S HA 0.569 5.039 4.470 -0.000 0.000 0.269 199 S C -1.215 173.349 174.600 -0.060 0.000 1.153 199 S CA -1.005 57.139 58.200 -0.092 0.000 0.835 199 S CB 1.665 64.798 63.200 -0.112 0.000 1.122 199 S HN 0.450 nan 8.310 nan 0.000 0.462 200 H N -1.519 117.415 119.070 -0.225 0.000 3.043 200 H HA 0.611 5.167 4.556 -0.000 0.000 0.317 200 H C -1.683 173.424 175.328 -0.368 0.000 1.321 200 H CA -0.767 55.071 56.048 -0.351 0.000 1.243 200 H CB -0.008 29.396 29.762 -0.596 0.000 1.924 200 H HN 0.638 nan 8.280 nan 0.000 0.527 201 D N 0.944 121.194 120.400 -0.251 0.000 2.411 201 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 201 D C 1.310 177.493 176.300 -0.194 0.000 1.201 201 D CA -0.772 53.096 54.000 -0.221 0.000 0.996 201 D CB 1.069 41.788 40.800 -0.135 0.000 1.101 201 D HN 0.730 nan 8.370 nan 0.000 0.504 202 K N -0.277 120.041 120.400 -0.136 0.000 2.015 202 K HA -0.261 4.059 4.320 -0.000 0.000 0.220 202 K C 0.722 177.306 176.600 -0.026 0.000 1.055 202 K CA 2.280 58.521 56.287 -0.076 0.000 0.951 202 K CB -0.364 32.107 32.500 -0.049 0.000 0.725 202 K HN 0.660 nan 8.250 nan 0.000 0.449 203 D N -1.443 118.956 120.400 -0.001 0.000 2.370 203 D HA -0.066 4.574 4.640 -0.000 0.000 0.230 203 D C -0.450 175.951 176.300 0.168 0.000 1.143 203 D CA -0.291 53.759 54.000 0.083 0.000 0.834 203 D CB -0.517 40.299 40.800 0.027 0.000 0.944 203 D HN 0.421 nan 8.370 nan 0.000 0.504 204 Y N -0.494 119.763 120.300 -0.072 0.000 4.324 204 Y HA -0.321 4.229 4.550 -0.000 0.000 0.224 204 Y C 1.796 177.616 175.900 -0.134 0.000 1.113 204 Y CA 0.596 58.589 58.100 -0.179 0.000 1.887 204 Y CB -2.647 35.630 38.460 -0.305 0.000 1.602 204 Y HN 0.050 nan 8.280 nan 0.000 0.654 205 S N -0.431 115.282 115.700 0.022 0.000 2.399 205 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 205 S C 0.760 175.365 174.600 0.008 0.000 1.022 205 S CA 1.121 59.340 58.200 0.031 0.000 0.983 205 S CB -0.048 63.159 63.200 0.011 0.000 0.803 205 S HN 0.473 nan 8.310 nan 0.000 0.480 206 N N 0.758 119.429 118.700 -0.047 0.000 2.346 206 N HA 0.467 5.207 4.740 -0.000 0.000 0.289 206 N C -1.551 173.893 175.510 -0.109 0.000 1.027 206 N CA -0.137 52.877 53.050 -0.061 0.000 0.864 206 N CB 2.468 40.921 38.487 -0.056 0.000 1.370 206 N HN -0.100 nan 8.380 nan 0.000 0.481 207 V N 1.974 121.823 119.914 -0.109 0.000 2.760 207 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 207 V C -0.174 175.902 176.094 -0.031 0.000 1.077 207 V CA -0.989 61.241 62.300 -0.117 0.000 0.910 207 V CB 2.465 34.106 31.823 -0.303 0.000 1.008 207 V HN 0.638 nan 8.190 nan 0.000 0.424 208 N N 3.677 122.388 118.700 0.019 0.000 2.469 208 N HA 0.478 5.217 4.740 -0.000 0.000 0.253 208 N C -1.608 174.004 175.510 0.171 0.000 0.970 208 N CA -0.456 52.643 53.050 0.081 0.000 0.940 208 N CB 1.611 40.147 38.487 0.081 0.000 1.128 208 N HN 0.544 nan 8.380 nan 0.000 0.503 209 L N 3.984 125.324 121.223 0.196 0.000 2.329 209 L HA 0.493 4.833 4.340 -0.000 0.000 0.279 209 L C -1.198 175.849 176.870 0.295 0.000 1.014 209 L CA -0.378 54.619 54.840 0.262 0.000 0.814 209 L CB 1.183 43.386 42.059 0.240 0.000 1.257 209 L HN 0.591 nan 8.230 nan 0.000 0.424 210 H N 2.566 121.683 119.070 0.079 0.000 2.747 210 H HA 0.709 5.265 4.556 -0.000 0.000 0.371 210 H C -1.157 174.220 175.328 0.082 0.000 1.161 210 H CA -0.725 55.352 56.048 0.048 0.000 1.167 210 H CB 1.828 31.598 29.762 0.014 0.000 1.732 210 H HN 0.595 nan 8.280 nan 0.000 0.544 211 E N 1.159 121.463 120.200 0.173 0.000 2.321 211 E HA 0.198 4.548 4.350 -0.000 0.000 0.278 211 E C -1.673 175.063 176.600 0.227 0.000 0.902 211 E CA -0.804 55.715 56.400 0.198 0.000 0.758 211 E CB 1.833 31.652 29.700 0.199 0.000 1.213 211 E HN 0.596 nan 8.360 nan 0.000 0.426 212 H N 2.168 121.315 119.070 0.129 0.000 2.589 212 H HA 0.723 5.279 4.556 -0.000 0.000 0.335 212 H C -1.805 173.583 175.328 0.100 0.000 1.019 212 H CA -0.318 55.795 56.048 0.109 0.000 1.213 212 H CB 1.325 31.150 29.762 0.105 0.000 1.472 212 H HN 0.532 nan 8.280 nan 0.000 0.508 213 A N 4.561 127.433 122.820 0.087 0.000 2.393 213 A HA 0.657 4.977 4.320 -0.000 0.000 0.306 213 A C -1.074 176.412 177.584 -0.164 0.000 1.050 213 A CA -0.739 51.197 52.037 -0.168 0.000 0.724 213 A CB 1.385 20.269 19.000 -0.194 0.000 1.248 213 A HN 0.769 nan 8.150 nan 0.000 0.424 214 E N 0.783 120.839 120.200 -0.241 0.000 2.278 214 E HA 0.542 4.892 4.350 -0.000 0.000 0.272 214 E C -0.551 175.972 176.600 -0.128 0.000 0.890 214 E CA -0.724 55.588 56.400 -0.148 0.000 0.770 214 E CB 2.290 31.925 29.700 -0.108 0.000 1.212 214 E HN 0.905 nan 8.360 nan 0.000 0.415 215 A N 2.758 125.428 122.820 -0.250 0.000 2.302 215 A HA 0.695 5.014 4.320 -0.000 0.000 0.285 215 A C -0.607 176.985 177.584 0.013 0.000 1.105 215 A CA -0.087 51.769 52.037 -0.302 0.000 0.816 215 A CB 0.151 18.539 19.000 -1.020 0.000 1.067 215 A HN 0.816 nan 8.150 nan 0.000 0.489 216 H N -1.808 117.263 119.070 0.000 0.000 2.967 216 H HA 0.775 5.331 4.556 -0.000 0.000 0.318 216 H C -0.402 175.093 175.328 0.279 0.000 1.375 216 H CA -0.265 55.844 56.048 0.101 0.000 1.132 216 H CB 1.033 30.840 29.762 0.074 0.000 1.848 216 H HN 0.978 nan 8.280 nan 0.000 0.524 217 S N -0.562 115.333 115.700 0.325 0.000 3.211 217 S HA 0.506 4.976 4.470 -0.000 0.000 0.320 217 S C -0.702 174.095 174.600 0.327 0.000 1.225 217 S CA -0.392 58.014 58.200 0.344 0.000 1.044 217 S CB 0.992 64.303 63.200 0.185 0.000 1.410 217 S HN 1.528 nan 8.310 nan 0.000 0.640 218 E N 0.000 120.352 120.200 0.253 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 218 E CA 0.000 56.513 56.400 0.188 0.000 0.976 218 E CB 0.000 29.778 29.700 0.130 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440