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 2qzc_1_A DATA FIRST_RESID 3 DATA SEQUENCE IVGNVENLIN GVGELWNKYV KHEFILKXRD GSLPLDIFRY YLIQDGKYVE DATA SEQUENCE DXLRALLIAS SKGPIDKVTK ILNLVFSSXX KGLETHGKLY SKLDISRDVI DATA SEQUENCE VKTGYNLINY AYTRHLYYYA NLDWNKFLVA WTPCXFGYSI VGDYVIDSPN DATA SEQUENCE EVYKTWASFY ASTEYKKRIE AILYALDEVS ITEDLLNIFI NSVRFEIGFW DATA SEQUENCE DASLRKDPTV Y 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.091 176.117 -0.043 0.000 1.063 3 I CA 0.000 61.317 61.300 0.029 0.000 1.566 3 I CB 0.000 38.035 38.000 0.059 0.000 1.214 4 V N 2.519 122.393 119.914 -0.067 0.000 3.167 4 V HA 1.078 5.183 4.120 -0.024 0.000 0.310 4 V C 0.752 176.782 176.094 -0.107 0.000 1.207 4 V CA 0.187 62.442 62.300 -0.074 0.000 1.059 4 V CB 0.674 32.475 31.823 -0.036 0.000 1.079 4 V HN 2.227 nan 8.190 nan 0.000 0.446 5 G N 1.605 110.347 108.800 -0.095 0.000 2.552 5 G HA2 -0.305 3.641 3.960 -0.024 0.000 0.265 5 G HA3 -0.305 3.641 3.960 -0.024 0.000 0.265 5 G C 0.515 175.323 174.900 -0.154 0.000 1.234 5 G CA 0.863 45.903 45.100 -0.100 0.000 0.944 5 G HN 1.136 nan 8.290 nan 0.000 0.568 6 N N -0.296 118.311 118.700 -0.154 0.000 2.061 6 N HA -0.116 4.610 4.740 -0.024 0.000 0.193 6 N C 2.370 177.690 175.510 -0.317 0.000 1.030 6 N CA 1.875 54.802 53.050 -0.205 0.000 0.856 6 N CB -0.692 37.698 38.487 -0.162 0.000 1.023 6 N HN 0.686 nan 8.380 nan 0.000 0.424 7 V N 1.442 121.148 119.914 -0.346 0.000 2.407 7 V HA -0.194 3.912 4.120 -0.024 0.000 0.248 7 V C 2.290 178.066 176.094 -0.530 0.000 1.055 7 V CA 1.831 63.824 62.300 -0.511 0.000 1.049 7 V CB -0.300 31.113 31.823 -0.683 0.000 0.662 7 V HN 0.356 nan 8.190 nan 0.000 0.455 8 E N -0.241 119.728 120.200 -0.384 0.000 2.077 8 E HA -0.250 4.086 4.350 -0.024 0.000 0.193 8 E C 1.948 178.360 176.600 -0.313 0.000 0.989 8 E CA 1.639 57.850 56.400 -0.314 0.000 0.800 8 E CB -0.094 29.487 29.700 -0.199 0.000 0.746 8 E HN 0.652 nan 8.360 nan 0.000 0.452 9 N N 0.529 119.055 118.700 -0.291 0.000 2.188 9 N HA -0.127 4.599 4.740 -0.024 0.000 0.184 9 N C 2.021 177.319 175.510 -0.352 0.000 1.018 9 N CA 0.783 53.675 53.050 -0.263 0.000 0.858 9 N CB -0.268 38.092 38.487 -0.213 0.000 0.989 9 N HN 0.222 nan 8.380 nan 0.000 0.426 10 L N 0.665 121.566 121.223 -0.537 0.000 2.027 10 L HA -0.057 4.269 4.340 -0.024 0.000 0.206 10 L C 2.186 178.626 176.870 -0.717 0.000 1.074 10 L CA 0.846 55.170 54.840 -0.859 0.000 0.745 10 L CB -0.366 40.746 42.059 -1.578 0.000 0.898 10 L HN 0.070 nan 8.230 nan 0.000 0.433 11 I N -0.130 120.052 120.570 -0.647 0.000 2.163 11 I HA -0.361 3.795 4.170 -0.024 0.000 0.243 11 I C 2.492 178.438 176.117 -0.286 0.000 1.085 11 I CA 1.650 62.622 61.300 -0.547 0.000 1.347 11 I CB -0.550 36.907 38.000 -0.904 0.000 1.044 11 I HN 0.443 nan 8.210 nan 0.000 0.408 12 N N 1.283 119.831 118.700 -0.254 0.000 2.149 12 N HA -0.170 4.556 4.740 -0.024 0.000 0.188 12 N C 1.916 177.375 175.510 -0.085 0.000 1.019 12 N CA 1.636 54.603 53.050 -0.137 0.000 0.857 12 N CB -0.142 38.267 38.487 -0.131 0.000 0.997 12 N HN 0.397 nan 8.380 nan 0.000 0.426 13 G N 0.655 109.383 108.800 -0.120 0.000 2.509 13 G HA2 -0.130 3.816 3.960 -0.024 0.000 0.218 13 G HA3 -0.130 3.816 3.960 -0.024 0.000 0.218 13 G C 1.498 176.403 174.900 0.008 0.000 1.124 13 G CA 0.957 46.014 45.100 -0.071 0.000 0.776 13 G HN 0.376 nan 8.290 nan 0.000 0.547 14 V N -1.987 117.969 119.914 0.069 0.000 3.623 14 V HA 0.484 4.590 4.120 -0.024 0.000 0.271 14 V C 1.679 177.857 176.094 0.141 0.000 1.248 14 V CA 0.529 62.925 62.300 0.160 0.000 1.156 14 V CB -0.824 31.195 31.823 0.326 0.000 0.870 14 V HN 0.877 nan 8.190 nan 0.000 0.453 15 G N 1.325 110.185 108.800 0.100 0.000 2.611 15 G HA2 -0.391 3.555 3.960 -0.024 0.000 0.301 15 G HA3 -0.391 3.555 3.960 -0.024 0.000 0.301 15 G C 0.579 175.561 174.900 0.138 0.000 1.233 15 G CA 0.868 46.023 45.100 0.091 0.000 0.993 15 G HN 0.613 nan 8.290 nan 0.000 0.553 16 E N 0.535 120.800 120.200 0.107 0.000 2.401 16 E HA 0.082 4.418 4.350 -0.024 0.000 0.199 16 E C 2.772 179.458 176.600 0.143 0.000 1.023 16 E CA 1.255 57.721 56.400 0.110 0.000 0.859 16 E CB -0.118 29.622 29.700 0.067 0.000 0.780 16 E HN 0.499 nan 8.360 nan 0.000 0.523 17 L N -0.655 120.669 121.223 0.168 0.000 2.141 17 L HA -0.060 4.266 4.340 -0.024 0.000 0.209 17 L C 2.476 179.514 176.870 0.280 0.000 1.094 17 L CA 1.238 56.188 54.840 0.184 0.000 0.763 17 L CB -0.397 41.758 42.059 0.161 0.000 0.908 17 L HN 0.461 nan 8.230 nan 0.000 0.437 18 W N 1.523 122.915 121.300 0.153 0.000 2.333 18 W HA -0.235 4.410 4.660 -0.025 0.000 0.316 18 W C 2.150 178.765 176.519 0.161 0.000 1.215 18 W CA 1.593 59.060 57.345 0.203 0.000 1.278 18 W CB -0.117 29.451 29.460 0.180 0.000 1.154 18 W HN 0.268 nan 8.180 nan 0.000 0.486 19 N N 0.598 119.399 118.700 0.168 0.000 2.331 19 N HA -0.123 4.603 4.740 -0.024 0.000 0.180 19 N C 1.541 177.043 175.510 -0.014 0.000 1.019 19 N CA 1.259 54.313 53.050 0.006 0.000 0.881 19 N CB -0.510 38.004 38.487 0.044 0.000 0.972 19 N HN 0.270 nan 8.380 nan 0.000 0.435 20 K N -0.263 120.173 120.400 0.061 0.000 2.209 20 K HA -0.166 4.140 4.320 -0.024 0.000 0.204 20 K C 1.679 178.406 176.600 0.213 0.000 1.048 20 K CA 0.892 57.230 56.287 0.086 0.000 0.940 20 K CB -0.104 32.453 32.500 0.096 0.000 0.729 20 K HN 0.221 nan 8.250 nan 0.000 0.451 21 Y N 1.129 121.430 120.300 0.003 0.000 2.163 21 Y HA -0.120 4.416 4.550 -0.023 0.000 0.288 21 Y C 1.890 177.783 175.900 -0.012 0.000 1.112 21 Y CA 1.046 59.162 58.100 0.027 0.000 1.104 21 Y CB -0.658 37.676 38.460 -0.210 0.000 1.016 21 Y HN -0.141 nan 8.280 nan 0.000 0.497 22 V N -0.913 118.662 119.914 -0.564 0.000 3.217 22 V HA 0.068 4.174 4.120 -0.024 0.000 0.264 22 V C 0.851 176.712 176.094 -0.389 0.000 1.135 22 V CA 1.500 63.396 62.300 -0.673 0.000 1.142 22 V CB -0.692 30.624 31.823 -0.845 0.000 0.754 22 V HN 0.336 nan 8.190 nan 0.000 0.484 23 K N 0.035 120.276 120.400 -0.264 0.000 2.618 23 K HA 0.267 4.573 4.320 -0.024 0.000 0.207 23 K C 0.253 176.764 176.600 -0.149 0.000 1.058 23 K CA -0.432 55.710 56.287 -0.242 0.000 1.086 23 K CB 0.044 32.410 32.500 -0.222 0.000 0.827 23 K HN 0.526 nan 8.250 nan 0.000 0.481 24 H N 1.623 120.567 119.070 -0.210 0.000 2.871 24 H HA -0.067 4.475 4.556 -0.023 0.000 0.355 24 H C 1.129 176.331 175.328 -0.210 0.000 1.092 24 H CA 1.025 56.972 56.048 -0.168 0.000 1.420 24 H CB 1.324 30.954 29.762 -0.220 0.000 1.400 24 H HN 0.173 nan 8.280 nan 0.000 0.604 25 E N 3.653 123.685 120.200 -0.280 0.000 2.114 25 E HA -0.258 4.078 4.350 -0.024 0.000 0.199 25 E C 1.922 178.507 176.600 -0.025 0.000 1.008 25 E CA 1.845 58.170 56.400 -0.126 0.000 0.810 25 E CB -0.521 29.091 29.700 -0.148 0.000 0.739 25 E HN 0.652 nan 8.360 nan 0.000 0.456 26 F N 0.337 120.284 119.950 -0.005 0.000 2.091 26 F HA -0.173 4.340 4.527 -0.022 0.000 0.299 26 F C 2.022 177.472 175.800 -0.585 0.000 1.103 26 F CA 1.905 59.704 58.000 -0.335 0.000 1.228 26 F CB -0.252 38.428 39.000 -0.534 0.000 0.984 26 F HN 0.074 nan 8.300 nan 0.000 0.477 27 I N -0.201 120.129 120.570 -0.399 0.000 2.252 27 I HA -0.314 3.842 4.170 -0.024 0.000 0.245 27 I C 2.295 178.279 176.117 -0.222 0.000 1.102 27 I CA 1.061 62.116 61.300 -0.408 0.000 1.385 27 I CB -0.510 37.248 38.000 -0.403 0.000 1.064 27 I HN 0.159 nan 8.210 nan 0.000 0.414 28 L N 0.305 121.439 121.223 -0.149 0.000 2.083 28 L HA -0.165 4.161 4.340 -0.024 0.000 0.209 28 L C 1.432 178.204 176.870 -0.162 0.000 1.083 28 L CA 1.192 55.992 54.840 -0.068 0.000 0.752 28 L CB -0.669 41.347 42.059 -0.071 0.000 0.899 28 L HN 0.199 nan 8.230 nan 0.000 0.433 32 D N -0.021 120.287 120.400 -0.152 0.000 2.340 32 D HA 0.240 4.865 4.640 -0.024 0.000 0.220 32 D C 1.212 177.470 176.300 -0.071 0.000 1.039 32 D CA 0.919 54.857 54.000 -0.102 0.000 0.866 32 D CB 0.249 40.997 40.800 -0.086 0.000 0.913 32 D HN 0.589 nan 8.370 nan 0.000 0.523 33 G N 0.287 109.058 108.800 -0.048 0.000 2.184 33 G HA2 -0.376 3.570 3.960 -0.024 0.000 0.264 33 G HA3 -0.376 3.570 3.960 -0.024 0.000 0.264 33 G C 1.181 176.105 174.900 0.040 0.000 0.975 33 G CA 0.938 46.071 45.100 0.055 0.000 0.642 33 G HN 0.735 nan 8.290 nan 0.000 0.536 34 S N -0.901 114.770 115.700 -0.048 0.000 2.527 34 S HA 0.393 4.849 4.470 -0.024 0.000 0.222 34 S C 1.140 175.694 174.600 -0.077 0.000 0.985 34 S CA 0.678 58.844 58.200 -0.056 0.000 0.921 34 S CB 0.272 63.427 63.200 -0.075 0.000 0.772 34 S HN 1.158 nan 8.310 nan 0.000 0.529 35 L N 3.667 124.798 121.223 -0.154 0.000 2.534 35 L HA 0.323 4.649 4.340 -0.024 0.000 0.271 35 L C -2.604 174.246 176.870 -0.034 0.000 1.178 35 L CA -1.625 53.072 54.840 -0.237 0.000 0.907 35 L CB -0.177 41.496 42.059 -0.644 0.000 1.164 35 L HN -0.007 nan 8.230 nan 0.000 0.482 36 P HA 0.022 nan 4.420 nan 0.000 0.268 36 P C 0.817 178.191 177.300 0.124 0.000 1.204 36 P CA -0.012 63.113 63.100 0.041 0.000 0.768 36 P CB 0.565 32.281 31.700 0.026 0.000 0.842 37 L N 1.610 122.914 121.223 0.135 0.000 2.187 37 L HA -0.212 4.114 4.340 -0.024 0.000 0.213 37 L C 1.867 178.884 176.870 0.246 0.000 1.100 37 L CA 1.602 56.567 54.840 0.208 0.000 0.765 37 L CB -0.576 41.555 42.059 0.119 0.000 0.904 37 L HN 0.419 nan 8.230 nan 0.000 0.437 38 D N 0.467 120.970 120.400 0.172 0.000 2.178 38 D HA -0.176 4.450 4.640 -0.024 0.000 0.201 38 D C 2.142 178.578 176.300 0.227 0.000 0.980 38 D CA 1.140 55.243 54.000 0.172 0.000 0.842 38 D CB 0.092 40.961 40.800 0.115 0.000 0.948 38 D HN 0.274 nan 8.370 nan 0.000 0.472 39 I N -0.540 120.159 120.570 0.215 0.000 2.286 39 I HA -0.154 4.002 4.170 -0.024 0.000 0.245 39 I C 1.894 178.279 176.117 0.447 0.000 1.104 39 I CA 0.428 61.882 61.300 0.257 0.000 1.397 39 I CB -0.270 37.813 38.000 0.138 0.000 1.072 39 I HN 0.028 nan 8.210 nan 0.000 0.417 40 F N 1.880 121.983 119.950 0.255 0.000 2.171 40 F HA -0.200 4.313 4.527 -0.023 0.000 0.300 40 F C 2.666 178.740 175.800 0.456 0.000 1.090 40 F CA 1.544 59.778 58.000 0.389 0.000 1.293 40 F CB -0.345 38.866 39.000 0.351 0.000 1.013 40 F HN -0.136 nan 8.300 nan 0.000 0.486 41 R N -1.129 119.577 120.500 0.344 0.000 2.073 41 R HA -0.254 4.072 4.340 -0.024 0.000 0.234 41 R C 2.369 178.761 176.300 0.154 0.000 1.134 41 R CA 1.908 58.120 56.100 0.186 0.000 0.952 41 R CB -1.001 29.412 30.300 0.189 0.000 0.850 41 R HN 0.438 nan 8.270 nan 0.000 0.433 42 Y N 0.297 120.673 120.300 0.128 0.000 2.128 42 Y HA -0.351 4.185 4.550 -0.023 0.000 0.284 42 Y C 2.091 178.054 175.900 0.105 0.000 1.154 42 Y CA 2.125 60.286 58.100 0.102 0.000 1.149 42 Y CB -0.784 37.757 38.460 0.134 0.000 0.976 42 Y HN 0.249 nan 8.280 nan 0.000 0.505 43 Y N 0.281 120.788 120.300 0.345 0.000 2.128 43 Y HA -0.286 4.250 4.550 -0.023 0.000 0.284 43 Y C 2.125 178.090 175.900 0.110 0.000 1.154 43 Y CA 2.113 60.374 58.100 0.268 0.000 1.149 43 Y CB -0.802 37.906 38.460 0.413 0.000 0.976 43 Y HN 0.198 nan 8.280 nan 0.000 0.505 44 L N -0.256 120.809 121.223 -0.262 0.000 2.083 44 L HA -0.240 4.086 4.340 -0.024 0.000 0.209 44 L C 2.458 179.203 176.870 -0.209 0.000 1.083 44 L CA 1.522 56.196 54.840 -0.276 0.000 0.752 44 L CB -0.507 41.498 42.059 -0.090 0.000 0.899 44 L HN 0.347 nan 8.230 nan 0.000 0.433 45 I N -1.018 119.415 120.570 -0.228 0.000 2.202 45 I HA -0.267 3.889 4.170 -0.024 0.000 0.242 45 I C 2.664 178.642 176.117 -0.232 0.000 1.091 45 I CA 0.939 62.084 61.300 -0.258 0.000 1.368 45 I CB -0.302 37.538 38.000 -0.267 0.000 1.058 45 I HN 0.308 nan 8.210 nan 0.000 0.410 46 Q N 0.287 119.930 119.800 -0.262 0.000 2.084 46 Q HA -0.270 4.056 4.340 -0.024 0.000 0.202 46 Q C 1.763 177.830 176.000 0.111 0.000 0.978 46 Q CA 1.911 57.642 55.803 -0.120 0.000 0.844 46 Q CB -0.581 28.023 28.738 -0.224 0.000 0.898 46 Q HN 0.527 nan 8.270 nan 0.000 0.426 47 D N -0.353 120.036 120.400 -0.020 0.000 2.144 47 D HA -0.109 4.517 4.640 -0.024 0.000 0.199 47 D C 1.888 178.221 176.300 0.056 0.000 0.984 47 D CA 1.423 55.404 54.000 -0.032 0.000 0.834 47 D CB -0.338 40.277 40.800 -0.308 0.000 0.955 47 D HN 0.307 nan 8.370 nan 0.000 0.465 48 G N 0.103 108.907 108.800 0.007 0.000 2.422 48 G HA2 -0.272 3.674 3.960 -0.024 0.000 0.218 48 G HA3 -0.272 3.674 3.960 -0.024 0.000 0.218 48 G C 1.612 176.515 174.900 0.005 0.000 1.146 48 G CA 0.745 45.858 45.100 0.022 0.000 0.769 48 G HN 0.282 nan 8.290 nan 0.000 0.547 49 K N -0.766 119.625 120.400 -0.014 0.000 2.031 49 K HA -0.029 4.277 4.320 -0.024 0.000 0.205 49 K C 2.199 178.868 176.600 0.114 0.000 1.049 49 K CA 1.041 57.312 56.287 -0.027 0.000 0.939 49 K CB -0.395 31.980 32.500 -0.209 0.000 0.717 49 K HN 0.371 nan 8.250 nan 0.000 0.438 50 Y N 1.692 122.027 120.300 0.059 0.000 2.128 50 Y HA -0.282 4.256 4.550 -0.020 0.000 0.284 50 Y C 2.182 178.039 175.900 -0.071 0.000 1.154 50 Y CA 1.313 59.419 58.100 0.011 0.000 1.149 50 Y CB -0.477 37.935 38.460 -0.081 0.000 0.976 50 Y HN -0.174 nan 8.280 nan 0.000 0.505 51 V N 0.622 120.547 119.914 0.018 0.000 2.407 51 V HA -0.279 3.827 4.120 -0.024 0.000 0.248 51 V C 2.294 178.312 176.094 -0.126 0.000 1.055 51 V CA 2.503 64.765 62.300 -0.064 0.000 1.049 51 V CB -0.514 31.333 31.823 0.041 0.000 0.662 51 V HN 0.658 nan 8.190 nan 0.000 0.455 52 E N -0.518 119.640 120.200 -0.069 0.000 2.047 52 E HA -0.142 4.194 4.350 -0.024 0.000 0.191 52 E C 0.854 177.405 176.600 -0.082 0.000 0.987 52 E CA 0.964 57.338 56.400 -0.042 0.000 0.799 52 E CB -0.045 29.659 29.700 0.006 0.000 0.752 52 E HN 0.662 nan 8.360 nan 0.000 0.449 56 R N 0.510 120.932 120.500 -0.130 0.000 2.081 56 R HA 0.027 4.353 4.340 -0.024 0.000 0.235 56 R C 2.033 178.215 176.300 -0.197 0.000 1.131 56 R CA 1.668 57.725 56.100 -0.071 0.000 0.960 56 R CB -0.488 29.866 30.300 0.090 0.000 0.856 56 R HN 0.521 nan 8.270 nan 0.000 0.436 57 A N 1.355 123.901 122.820 -0.457 0.000 1.902 57 A HA -0.160 4.146 4.320 -0.024 0.000 0.217 57 A C 2.102 179.144 177.584 -0.903 0.000 1.181 57 A CA 1.095 52.759 52.037 -0.621 0.000 0.623 57 A CB -0.487 18.095 19.000 -0.696 0.000 0.818 57 A HN 0.250 nan 8.150 nan 0.000 0.443 58 L N -0.136 120.592 121.223 -0.826 0.000 2.042 58 L HA -0.149 4.176 4.340 -0.024 0.000 0.210 58 L C 2.256 178.876 176.870 -0.416 0.000 1.076 58 L CA 1.780 56.135 54.840 -0.809 0.000 0.749 58 L CB -0.569 41.174 42.059 -0.527 0.000 0.893 58 L HN 0.408 nan 8.230 nan 0.000 0.432 59 L N -1.060 120.017 121.223 -0.242 0.000 2.017 59 L HA -0.243 4.083 4.340 -0.024 0.000 0.208 59 L C 2.517 179.289 176.870 -0.162 0.000 1.073 59 L CA 1.643 56.405 54.840 -0.129 0.000 0.745 59 L CB -0.514 41.504 42.059 -0.069 0.000 0.894 59 L HN 0.269 nan 8.230 nan 0.000 0.432 60 I N -0.148 120.305 120.570 -0.195 0.000 2.163 60 I HA -0.312 3.844 4.170 -0.024 0.000 0.243 60 I C 2.798 178.818 176.117 -0.163 0.000 1.085 60 I CA 1.364 62.570 61.300 -0.156 0.000 1.347 60 I CB -0.512 37.408 38.000 -0.133 0.000 1.044 60 I HN 0.210 nan 8.210 nan 0.000 0.408 61 A N -0.100 122.548 122.820 -0.286 0.000 1.898 61 A HA -0.183 4.123 4.320 -0.024 0.000 0.216 61 A C 2.469 180.142 177.584 0.149 0.000 1.181 61 A CA 2.032 54.008 52.037 -0.102 0.000 0.620 61 A CB -0.763 17.962 19.000 -0.458 0.000 0.819 61 A HN 0.371 nan 8.150 nan 0.000 0.442 62 S N 0.563 116.262 115.700 -0.000 0.000 2.400 62 S HA -0.182 4.274 4.470 -0.024 0.000 0.232 62 S C 2.241 176.693 174.600 -0.248 0.000 1.025 62 S CA 1.666 59.732 58.200 -0.223 0.000 0.993 62 S CB -0.466 62.636 63.200 -0.163 0.000 0.808 62 S HN 0.922 nan 8.310 nan 0.000 0.478 63 S N 1.285 116.901 115.700 -0.141 0.000 2.465 63 S HA -0.048 4.408 4.470 -0.024 0.000 0.241 63 S C 1.273 175.809 174.600 -0.107 0.000 1.000 63 S CA 0.875 59.003 58.200 -0.120 0.000 0.964 63 S CB -0.274 62.874 63.200 -0.087 0.000 0.763 63 S HN 0.516 nan 8.310 nan 0.000 0.512 64 K N 0.759 121.112 120.400 -0.079 0.000 2.358 64 K HA 0.310 4.616 4.320 -0.024 0.000 0.200 64 K C 1.007 177.560 176.600 -0.078 0.000 1.030 64 K CA 0.170 56.444 56.287 -0.022 0.000 1.097 64 K CB 0.683 33.236 32.500 0.088 0.000 0.862 64 K HN 0.409 nan 8.250 nan 0.000 0.534 65 G N 2.036 110.612 108.800 -0.374 0.000 2.522 65 G HA2 0.341 4.287 3.960 -0.024 0.000 0.304 65 G HA3 0.341 4.287 3.960 -0.024 0.000 0.304 65 G C -2.724 171.909 174.900 -0.445 0.000 1.210 65 G CA -1.424 43.213 45.100 -0.773 0.000 0.960 65 G HN -0.160 nan 8.290 nan 0.000 0.497 66 P HA 0.102 nan 4.420 nan 0.000 0.267 66 P C 0.874 178.064 177.300 -0.182 0.000 1.205 66 P CA -0.488 62.517 63.100 -0.159 0.000 0.765 66 P CB 1.130 32.798 31.700 -0.053 0.000 0.828 67 I N 3.710 124.203 120.570 -0.127 0.000 2.208 67 I HA -0.265 3.891 4.170 -0.024 0.000 0.245 67 I C 1.716 177.782 176.117 -0.085 0.000 1.097 67 I CA 1.871 63.102 61.300 -0.115 0.000 1.363 67 I CB -0.466 37.485 38.000 -0.081 0.000 1.051 67 I HN 0.429 nan 8.210 nan 0.000 0.413 68 D N -0.027 120.340 120.400 -0.054 0.000 2.117 68 D HA -0.228 4.398 4.640 -0.024 0.000 0.198 68 D C 1.735 178.033 176.300 -0.004 0.000 0.982 68 D CA 1.193 55.178 54.000 -0.025 0.000 0.828 68 D CB -0.514 40.276 40.800 -0.016 0.000 0.967 68 D HN 0.267 nan 8.370 nan 0.000 0.464 69 K N 0.887 121.285 120.400 -0.003 0.000 2.025 69 K HA -0.056 4.250 4.320 -0.024 0.000 0.207 69 K C 2.576 179.197 176.600 0.036 0.000 1.049 69 K CA 1.282 57.608 56.287 0.065 0.000 0.933 69 K CB -0.925 31.647 32.500 0.119 0.000 0.714 69 K HN 0.392 nan 8.250 nan 0.000 0.438 70 V N 0.300 120.134 119.914 -0.135 0.000 2.427 70 V HA -0.190 3.916 4.120 -0.024 0.000 0.248 70 V C 2.382 178.454 176.094 -0.036 0.000 1.051 70 V CA 2.319 64.505 62.300 -0.191 0.000 1.048 70 V CB -1.664 29.877 31.823 -0.470 0.000 0.666 70 V HN 0.349 nan 8.190 nan 0.000 0.456 71 T N -1.216 113.318 114.554 -0.032 0.000 2.788 71 T HA -0.182 4.154 4.350 -0.024 0.000 0.268 71 T C 1.874 176.611 174.700 0.062 0.000 1.044 71 T CA 1.770 63.876 62.100 0.011 0.000 1.139 71 T CB -0.544 68.320 68.868 -0.008 0.000 0.867 71 T HN 0.551 nan 8.240 nan 0.000 0.454 72 K N 0.842 121.287 120.400 0.076 0.000 2.057 72 K HA 0.087 4.392 4.320 -0.024 0.000 0.207 72 K C 2.270 178.959 176.600 0.148 0.000 1.049 72 K CA 1.488 57.842 56.287 0.112 0.000 0.931 72 K CB -0.406 32.175 32.500 0.134 0.000 0.714 72 K HN 0.381 nan 8.250 nan 0.000 0.440 73 I N 0.965 121.644 120.570 0.182 0.000 2.202 73 I HA -0.280 3.876 4.170 -0.024 0.000 0.242 73 I C 2.114 178.368 176.117 0.228 0.000 1.091 73 I CA 1.194 62.637 61.300 0.239 0.000 1.368 73 I CB -0.238 37.984 38.000 0.369 0.000 1.058 73 I HN 0.096 nan 8.210 nan 0.000 0.410 74 L N 0.475 121.827 121.223 0.215 0.000 2.083 74 L HA -0.216 4.110 4.340 -0.024 0.000 0.209 74 L C 2.271 179.307 176.870 0.276 0.000 1.083 74 L CA 1.108 56.118 54.840 0.284 0.000 0.752 74 L CB -0.814 41.377 42.059 0.221 0.000 0.899 74 L HN 0.306 nan 8.230 nan 0.000 0.433 75 N N 0.241 119.048 118.700 0.178 0.000 2.104 75 N HA -0.166 4.560 4.740 -0.024 0.000 0.190 75 N C 1.899 177.496 175.510 0.146 0.000 1.024 75 N CA 1.360 54.498 53.050 0.148 0.000 0.853 75 N CB -0.338 38.212 38.487 0.104 0.000 1.008 75 N HN 0.309 nan 8.380 nan 0.000 0.424 76 L N -0.166 121.137 121.223 0.134 0.000 2.131 76 L HA -0.026 4.300 4.340 -0.024 0.000 0.206 76 L C 2.148 179.071 176.870 0.089 0.000 1.087 76 L CA 0.513 55.417 54.840 0.107 0.000 0.767 76 L CB -0.334 41.779 42.059 0.090 0.000 0.917 76 L HN -0.035 nan 8.230 nan 0.000 0.441 77 V N -0.788 119.170 119.914 0.074 0.000 2.358 77 V HA -0.218 3.888 4.120 -0.024 0.000 0.246 77 V C 1.471 177.387 176.094 -0.297 0.000 1.047 77 V CA 1.617 63.860 62.300 -0.095 0.000 1.035 77 V CB -0.440 31.297 31.823 -0.142 0.000 0.658 77 V HN 0.256 nan 8.190 nan 0.000 0.452 78 F N 0.299 120.300 119.950 0.086 0.000 2.713 78 F HA 0.337 4.850 4.527 -0.023 0.000 0.294 78 F C 1.244 177.076 175.800 0.052 0.000 1.152 78 F CA -0.034 58.001 58.000 0.058 0.000 1.385 78 F CB -0.143 38.880 39.000 0.038 0.000 0.981 78 F HN 0.009 nan 8.300 nan 0.000 0.514 79 S N 0.113 115.899 115.700 0.143 0.000 2.645 79 S HA 0.675 5.131 4.470 -0.024 0.000 0.266 79 S C 0.313 174.965 174.600 0.088 0.000 1.258 79 S CA -0.122 58.145 58.200 0.112 0.000 0.990 79 S CB 0.765 64.021 63.200 0.094 0.000 0.967 79 S HN 0.293 nan 8.310 nan 0.000 0.556 84 G N 1.474 109.918 108.800 -0.593 0.000 2.433 84 G HA2 0.182 4.128 3.960 -0.024 0.000 0.216 84 G HA3 0.182 4.128 3.960 -0.024 0.000 0.216 84 G C 2.018 176.596 174.900 -0.536 0.000 1.186 84 G CA 2.732 47.003 45.100 -1.380 0.000 0.779 84 G HN 1.308 nan 8.290 nan 0.000 0.543 85 L N 0.235 121.271 121.223 -0.311 0.000 2.046 85 L HA 0.291 4.617 4.340 -0.024 0.000 0.208 85 L C 2.945 179.720 176.870 -0.159 0.000 1.077 85 L CA 2.975 57.703 54.840 -0.186 0.000 0.747 85 L CB -1.880 40.113 42.059 -0.110 0.000 0.896 85 L HN 0.550 nan 8.230 nan 0.000 0.432 86 E N -0.547 119.569 120.200 -0.140 0.000 2.051 86 E HA -0.247 4.089 4.350 -0.024 0.000 0.192 86 E C 2.205 178.728 176.600 -0.127 0.000 0.991 86 E CA 1.973 58.312 56.400 -0.102 0.000 0.799 86 E CB -1.687 27.973 29.700 -0.066 0.000 0.748 86 E HN 0.739 nan 8.360 nan 0.000 0.449 87 T N -0.251 114.192 114.554 -0.185 0.000 2.708 87 T HA -0.113 4.223 4.350 -0.024 0.000 0.266 87 T C 1.967 176.501 174.700 -0.277 0.000 1.037 87 T CA 1.525 63.496 62.100 -0.215 0.000 1.146 87 T CB -0.438 68.258 68.868 -0.286 0.000 0.865 87 T HN 0.714 nan 8.240 nan 0.000 0.435 88 H N 0.205 119.083 119.070 -0.321 0.000 2.423 88 H HA 0.118 4.661 4.556 -0.022 0.000 0.297 88 H C 2.486 177.420 175.328 -0.655 0.000 1.075 88 H CA 1.221 56.962 56.048 -0.510 0.000 1.342 88 H CB -0.576 28.788 29.762 -0.664 0.000 1.395 88 H HN 0.397 nan 8.280 nan 0.000 0.530 89 G N 0.522 109.147 108.800 -0.292 0.000 2.440 89 G HA2 -0.349 3.597 3.960 -0.024 0.000 0.218 89 G HA3 -0.349 3.597 3.960 -0.024 0.000 0.218 89 G C 2.007 176.892 174.900 -0.025 0.000 1.154 89 G CA 1.588 46.608 45.100 -0.134 0.000 0.767 89 G HN 0.552 nan 8.290 nan 0.000 0.552 90 K N 0.727 121.106 120.400 -0.034 0.000 2.026 90 K HA 0.176 4.481 4.320 -0.024 0.000 0.208 90 K C 2.470 179.114 176.600 0.074 0.000 1.048 90 K CA 1.394 57.692 56.287 0.018 0.000 0.929 90 K CB -0.845 31.656 32.500 0.001 0.000 0.713 90 K HN 0.370 nan 8.250 nan 0.000 0.439 91 L N -0.838 120.435 121.223 0.082 0.000 2.017 91 L HA -0.128 4.198 4.340 -0.024 0.000 0.208 91 L C 2.831 179.901 176.870 0.333 0.000 1.073 91 L CA 1.226 56.199 54.840 0.222 0.000 0.745 91 L CB -0.557 41.685 42.059 0.305 0.000 0.894 91 L HN 0.366 nan 8.230 nan 0.000 0.432 92 Y N 0.236 120.618 120.300 0.137 0.000 2.207 92 Y HA -0.216 4.319 4.550 -0.024 0.000 0.287 92 Y C 2.972 178.921 175.900 0.082 0.000 1.156 92 Y CA 0.874 59.038 58.100 0.107 0.000 1.182 92 Y CB -1.112 37.403 38.460 0.091 0.000 0.979 92 Y HN 0.157 nan 8.280 nan 0.000 0.521 93 S N -0.195 115.643 115.700 0.230 0.000 2.355 93 S HA -0.186 4.269 4.470 -0.024 0.000 0.222 93 S C 2.477 177.148 174.600 0.119 0.000 1.031 93 S CA 1.834 60.118 58.200 0.140 0.000 0.993 93 S CB -0.465 62.795 63.200 0.099 0.000 0.859 93 S HN 0.571 nan 8.310 nan 0.000 0.453 94 K N 1.136 121.611 120.400 0.125 0.000 2.103 94 K HA 0.095 4.401 4.320 -0.024 0.000 0.207 94 K C 1.694 178.366 176.600 0.119 0.000 1.048 94 K CA 1.430 57.780 56.287 0.106 0.000 0.930 94 K CB -1.072 31.488 32.500 0.100 0.000 0.716 94 K HN 0.474 nan 8.250 nan 0.000 0.444 95 L N -0.272 121.048 121.223 0.162 0.000 2.667 95 L HA 0.217 4.543 4.340 -0.024 0.000 0.232 95 L C 1.010 177.947 176.870 0.111 0.000 1.138 95 L CA 0.514 55.449 54.840 0.158 0.000 0.921 95 L CB -0.634 41.561 42.059 0.226 0.000 1.180 95 L HN 0.621 nan 8.230 nan 0.000 0.487 96 D N 1.243 121.701 120.400 0.096 0.000 2.716 96 D HA -0.192 4.434 4.640 -0.024 0.000 0.239 96 D C -0.028 176.288 176.300 0.026 0.000 1.125 96 D CA 0.820 54.856 54.000 0.060 0.000 0.681 96 D CB -2.306 38.523 40.800 0.049 0.000 1.070 96 D HN 0.363 nan 8.370 nan 0.000 0.432 97 I N 0.796 121.373 120.570 0.013 0.000 2.362 97 I HA 0.550 4.705 4.170 -0.024 0.000 0.289 97 I C 0.844 176.902 176.117 -0.098 0.000 0.994 97 I CA -0.478 60.756 61.300 -0.111 0.000 1.158 97 I CB 1.972 39.785 38.000 -0.311 0.000 1.315 97 I HN 0.503 nan 8.210 nan 0.000 0.451 98 S N 4.987 120.633 115.700 -0.091 0.000 2.718 98 S HA 0.488 4.944 4.470 -0.024 0.000 0.300 98 S C 0.840 175.391 174.600 -0.082 0.000 1.117 98 S CA -0.768 57.406 58.200 -0.043 0.000 1.002 98 S CB 2.099 65.288 63.200 -0.018 0.000 1.092 98 S HN 0.646 nan 8.310 nan 0.000 0.542 99 R N 0.869 121.355 120.500 -0.024 0.000 2.091 99 R HA -0.116 4.210 4.340 -0.024 0.000 0.238 99 R C 1.580 177.851 176.300 -0.048 0.000 1.136 99 R CA 2.307 58.391 56.100 -0.026 0.000 0.959 99 R CB -1.332 28.975 30.300 0.012 0.000 0.856 99 R HN 0.882 nan 8.270 nan 0.000 0.437 100 D N -0.977 119.401 120.400 -0.037 0.000 2.123 100 D HA -0.121 4.505 4.640 -0.024 0.000 0.196 100 D C 1.769 178.032 176.300 -0.061 0.000 0.992 100 D CA 1.514 55.491 54.000 -0.039 0.000 0.833 100 D CB 0.086 40.871 40.800 -0.025 0.000 0.954 100 D HN 0.114 nan 8.370 nan 0.000 0.455 101 V N 0.475 120.343 119.914 -0.077 0.000 2.343 101 V HA -0.231 3.874 4.120 -0.024 0.000 0.247 101 V C 2.494 178.510 176.094 -0.130 0.000 1.051 101 V CA 1.385 63.627 62.300 -0.097 0.000 1.036 101 V CB -0.408 31.350 31.823 -0.108 0.000 0.654 101 V HN 0.316 nan 8.190 nan 0.000 0.451 102 I N -0.484 119.993 120.570 -0.156 0.000 2.179 102 I HA -0.204 3.952 4.170 -0.024 0.000 0.242 102 I C 2.366 178.394 176.117 -0.149 0.000 1.088 102 I CA 1.291 62.487 61.300 -0.174 0.000 1.357 102 I CB -0.427 37.466 38.000 -0.178 0.000 1.051 102 I HN 0.139 nan 8.210 nan 0.000 0.409 103 V N 0.591 120.441 119.914 -0.107 0.000 2.358 103 V HA -0.252 3.854 4.120 -0.024 0.000 0.246 103 V C 2.555 178.595 176.094 -0.089 0.000 1.047 103 V CA 1.766 64.013 62.300 -0.089 0.000 1.035 103 V CB -0.604 31.189 31.823 -0.051 0.000 0.658 103 V HN 0.297 nan 8.190 nan 0.000 0.452 104 K N -1.307 119.046 120.400 -0.079 0.000 2.305 104 K HA 0.076 4.382 4.320 -0.024 0.000 0.199 104 K C 1.056 177.611 176.600 -0.076 0.000 1.047 104 K CA 0.340 56.589 56.287 -0.064 0.000 0.976 104 K CB -0.249 32.223 32.500 -0.047 0.000 0.765 104 K HN 0.651 nan 8.250 nan 0.000 0.474 105 T N 1.242 115.732 114.554 -0.106 0.000 2.901 105 T HA 0.406 4.741 4.350 -0.024 0.000 0.301 105 T C 0.763 175.379 174.700 -0.139 0.000 1.012 105 T CA -0.019 62.011 62.100 -0.116 0.000 1.135 105 T CB 1.275 70.051 68.868 -0.153 0.000 0.936 105 T HN 0.419 nan 8.240 nan 0.000 0.539 106 G N 1.215 109.966 108.800 -0.081 0.000 2.616 106 G HA2 0.429 4.375 3.960 -0.024 0.000 0.268 106 G HA3 0.429 4.375 3.960 -0.024 0.000 0.268 106 G C -0.915 173.966 174.900 -0.031 0.000 1.213 106 G CA -0.610 44.470 45.100 -0.034 0.000 0.926 106 G HN 0.644 nan 8.290 nan 0.000 0.523 107 Y N 0.164 120.536 120.300 0.120 0.000 2.304 107 Y HA 0.182 4.718 4.550 -0.024 0.000 0.327 107 Y C 1.111 177.121 175.900 0.184 0.000 1.209 107 Y CA -0.535 57.656 58.100 0.152 0.000 1.299 107 Y CB 0.806 39.439 38.460 0.288 0.000 1.249 107 Y HN 0.680 nan 8.280 nan 0.000 0.519 108 N N 1.278 120.138 118.700 0.267 0.000 2.381 108 N HA 0.014 4.740 4.740 -0.024 0.000 0.254 108 N C 0.574 176.177 175.510 0.154 0.000 1.264 108 N CA -0.522 52.673 53.050 0.242 0.000 0.942 108 N CB 0.460 39.053 38.487 0.176 0.000 1.190 108 N HN 0.652 nan 8.380 nan 0.000 0.495 109 L N 0.019 121.245 121.223 0.005 0.000 2.046 109 L HA -0.041 4.285 4.340 -0.024 0.000 0.208 109 L C 1.742 178.546 176.870 -0.110 0.000 1.077 109 L CA 1.608 56.237 54.840 -0.352 0.000 0.747 109 L CB -0.632 41.248 42.059 -0.297 0.000 0.896 109 L HN 0.670 nan 8.230 nan 0.000 0.432 110 I N -0.036 120.533 120.570 -0.003 0.000 2.226 110 I HA -0.254 3.902 4.170 -0.024 0.000 0.245 110 I C 2.346 178.529 176.117 0.110 0.000 1.100 110 I CA 1.315 62.658 61.300 0.071 0.000 1.374 110 I CB -1.698 36.348 38.000 0.076 0.000 1.057 110 I HN 0.435 nan 8.210 nan 0.000 0.413 111 N N 0.805 119.580 118.700 0.125 0.000 2.120 111 N HA -0.264 4.462 4.740 -0.024 0.000 0.188 111 N C 1.998 177.607 175.510 0.165 0.000 1.024 111 N CA 1.366 54.604 53.050 0.314 0.000 0.852 111 N CB -0.473 38.214 38.487 0.333 0.000 1.003 111 N HN 0.327 nan 8.380 nan 0.000 0.424 112 Y N 0.964 121.218 120.300 -0.076 0.000 2.097 112 Y HA -0.160 4.377 4.550 -0.022 0.000 0.282 112 Y C 2.306 178.057 175.900 -0.249 0.000 1.152 112 Y CA 2.261 60.149 58.100 -0.353 0.000 1.136 112 Y CB -0.772 37.480 38.460 -0.347 0.000 0.975 112 Y HN 0.153 nan 8.280 nan 0.000 0.498 113 A N -0.537 122.197 122.820 -0.144 0.000 1.902 113 A HA -0.248 4.058 4.320 -0.024 0.000 0.217 113 A C 2.165 179.462 177.584 -0.479 0.000 1.181 113 A CA 1.776 53.674 52.037 -0.231 0.000 0.623 113 A CB -1.526 17.432 19.000 -0.070 0.000 0.818 113 A HN 0.676 nan 8.150 nan 0.000 0.443 114 Y N 2.003 121.861 120.300 -0.738 0.000 2.145 114 Y HA -0.198 4.338 4.550 -0.024 0.000 0.286 114 Y C 2.995 178.739 175.900 -0.260 0.000 1.145 114 Y CA 2.026 59.646 58.100 -0.801 0.000 1.148 114 Y CB -1.204 37.018 38.460 -0.397 0.000 0.981 114 Y HN 0.519 nan 8.280 nan 0.000 0.507 115 T N -0.987 113.520 114.554 -0.080 0.000 2.746 115 T HA -0.168 4.168 4.350 -0.024 0.000 0.267 115 T C 1.937 176.579 174.700 -0.096 0.000 1.039 115 T CA 1.302 63.288 62.100 -0.189 0.000 1.142 115 T CB -0.283 68.477 68.868 -0.180 0.000 0.866 115 T HN 0.102 nan 8.240 nan 0.000 0.444 116 R N 0.596 120.990 120.500 -0.176 0.000 2.120 116 R HA -0.013 4.313 4.340 -0.024 0.000 0.234 116 R C 2.301 178.656 176.300 0.093 0.000 1.123 116 R CA 1.728 57.789 56.100 -0.064 0.000 0.975 116 R CB -1.489 28.663 30.300 -0.248 0.000 0.866 116 R HN 0.738 nan 8.270 nan 0.000 0.446 117 H N 0.980 120.036 119.070 -0.023 0.000 2.321 117 H HA -0.005 4.538 4.556 -0.021 0.000 0.300 117 H C 1.939 177.428 175.328 0.269 0.000 1.087 117 H CA 1.849 57.984 56.048 0.145 0.000 1.319 117 H CB -0.239 29.610 29.762 0.145 0.000 1.379 117 H HN 0.059 nan 8.280 nan 0.000 0.501 118 L N -0.849 120.456 121.223 0.136 0.000 2.046 118 L HA -0.212 4.114 4.340 -0.024 0.000 0.208 118 L C 2.240 179.153 176.870 0.071 0.000 1.077 118 L CA 1.391 56.274 54.840 0.072 0.000 0.747 118 L CB -0.652 41.367 42.059 -0.068 0.000 0.896 118 L HN 0.327 nan 8.230 nan 0.000 0.432 119 Y N -1.214 119.090 120.300 0.006 0.000 2.181 119 Y HA -0.319 4.214 4.550 -0.028 0.000 0.288 119 Y C 2.589 178.463 175.900 -0.044 0.000 1.146 119 Y CA 1.715 59.786 58.100 -0.049 0.000 1.164 119 Y CB -0.857 37.551 38.460 -0.086 0.000 0.982 119 Y HN 0.099 nan 8.280 nan 0.000 0.515 120 Y N -0.669 119.627 120.300 -0.007 0.000 2.097 120 Y HA -0.366 4.175 4.550 -0.015 0.000 0.282 120 Y C 1.995 177.742 175.900 -0.255 0.000 1.152 120 Y CA 1.745 59.729 58.100 -0.194 0.000 1.136 120 Y CB -0.976 37.275 38.460 -0.350 0.000 0.975 120 Y HN 0.121 nan 8.280 nan 0.000 0.498 121 Y N -0.372 119.912 120.300 -0.028 0.000 2.314 121 Y HA -0.030 4.506 4.550 -0.024 0.000 0.293 121 Y C 2.632 178.519 175.900 -0.022 0.000 1.129 121 Y CA 0.908 58.957 58.100 -0.084 0.000 1.201 121 Y CB -1.123 37.339 38.460 0.003 0.000 0.999 121 Y HN 0.245 nan 8.280 nan 0.000 0.541 122 A N 0.373 123.272 122.820 0.132 0.000 1.933 122 A HA -0.197 4.108 4.320 -0.024 0.000 0.218 122 A C 2.023 179.567 177.584 -0.066 0.000 1.175 122 A CA 1.806 53.807 52.037 -0.059 0.000 0.628 122 A CB -0.621 18.198 19.000 -0.301 0.000 0.814 122 A HN 0.436 nan 8.150 nan 0.000 0.444 123 N N -0.411 118.238 118.700 -0.084 0.000 2.512 123 N HA 0.014 4.739 4.740 -0.024 0.000 0.183 123 N C 1.419 176.858 175.510 -0.119 0.000 1.073 123 N CA 0.846 53.836 53.050 -0.100 0.000 0.911 123 N CB -0.049 38.375 38.487 -0.104 0.000 0.964 123 N HN 0.528 nan 8.380 nan 0.000 0.447 124 L N -0.984 120.154 121.223 -0.141 0.000 2.349 124 L HA 0.195 4.521 4.340 -0.024 0.000 0.200 124 L C -0.017 176.858 176.870 0.008 0.000 1.064 124 L CA 0.378 55.156 54.840 -0.102 0.000 0.821 124 L CB 0.280 42.231 42.059 -0.180 0.000 1.027 124 L HN -0.066 nan 8.230 nan 0.000 0.476 125 D N -2.496 117.948 120.400 0.073 0.000 2.836 125 D HA 0.035 4.660 4.640 -0.024 0.000 0.215 125 D C 0.055 176.485 176.300 0.218 0.000 1.255 125 D CA -0.610 53.471 54.000 0.135 0.000 0.822 125 D CB 0.874 41.743 40.800 0.115 0.000 1.656 125 D HN 0.144 nan 8.370 nan 0.000 0.511 126 W N 4.189 125.536 121.300 0.078 0.000 2.335 126 W HA -0.198 4.444 4.660 -0.030 0.000 0.311 126 W C 0.639 177.260 176.519 0.170 0.000 1.213 126 W CA 1.235 58.654 57.345 0.124 0.000 1.274 126 W CB -0.112 29.398 29.460 0.085 0.000 1.148 126 W HN 0.436 nan 8.180 nan 0.000 0.498 127 N N 0.874 119.575 118.700 0.000 0.000 2.120 127 N HA -0.181 4.545 4.740 -0.024 0.000 0.188 127 N C 1.668 177.079 175.510 -0.165 0.000 1.024 127 N CA 2.044 55.003 53.050 -0.151 0.000 0.852 127 N CB -0.719 37.773 38.487 0.009 0.000 1.003 127 N HN 0.296 nan 8.380 nan 0.000 0.424 128 K N -0.129 120.235 120.400 -0.061 0.000 2.057 128 K HA -0.101 4.205 4.320 -0.024 0.000 0.207 128 K C 1.922 178.437 176.600 -0.141 0.000 1.049 128 K CA 0.854 57.074 56.287 -0.111 0.000 0.931 128 K CB -0.328 32.178 32.500 0.009 0.000 0.714 128 K HN 0.122 nan 8.250 nan 0.000 0.440 129 F N 2.018 121.885 119.950 -0.138 0.000 2.102 129 F HA -0.219 4.299 4.527 -0.015 0.000 0.298 129 F C 1.995 177.674 175.800 -0.202 0.000 1.105 129 F CA 1.045 58.958 58.000 -0.146 0.000 1.239 129 F CB -0.400 38.508 39.000 -0.152 0.000 0.991 129 F HN -0.098 nan 8.300 nan 0.000 0.474 130 L N 0.185 121.082 121.223 -0.544 0.000 2.042 130 L HA -0.175 4.150 4.340 -0.024 0.000 0.210 130 L C 2.244 178.950 176.870 -0.274 0.000 1.076 130 L CA 1.780 56.303 54.840 -0.529 0.000 0.749 130 L CB -1.044 40.544 42.059 -0.786 0.000 0.893 130 L HN 0.107 nan 8.230 nan 0.000 0.432 131 V N -0.079 119.706 119.914 -0.216 0.000 2.343 131 V HA -0.266 3.840 4.120 -0.024 0.000 0.247 131 V C 2.773 178.863 176.094 -0.007 0.000 1.051 131 V CA 1.575 63.848 62.300 -0.045 0.000 1.036 131 V CB -1.336 30.459 31.823 -0.046 0.000 0.654 131 V HN 0.609 nan 8.190 nan 0.000 0.451 132 A N -1.323 121.397 122.820 -0.166 0.000 1.972 132 A HA -0.256 4.050 4.320 -0.024 0.000 0.219 132 A C 1.947 179.509 177.584 -0.038 0.000 1.169 132 A CA 1.766 53.744 52.037 -0.098 0.000 0.635 132 A CB -0.720 18.150 19.000 -0.217 0.000 0.810 132 A HN 0.740 nan 8.150 nan 0.000 0.446 133 W N 0.899 121.903 121.300 -0.494 0.000 2.737 133 W HA 0.046 4.697 4.660 -0.014 0.000 0.262 133 W C 1.868 178.290 176.519 -0.163 0.000 1.282 133 W CA 1.307 58.386 57.345 -0.442 0.000 1.386 133 W CB -0.539 28.389 29.460 -0.887 0.000 1.099 133 W HN 0.253 nan 8.180 nan 0.000 0.621 134 T N 1.798 116.309 114.554 -0.072 0.000 2.746 134 T HA -0.135 4.201 4.350 -0.024 0.000 0.267 134 T C -0.707 174.033 174.700 0.067 0.000 1.039 134 T CA 1.979 64.055 62.100 -0.041 0.000 1.142 134 T CB -1.391 67.560 68.868 0.138 0.000 0.866 134 T HN -0.003 nan 8.240 nan 0.000 0.444 135 P HA -0.024 nan 4.420 nan 0.000 0.215 135 P C 1.222 178.680 177.300 0.264 0.000 1.153 135 P CA 0.682 63.848 63.100 0.109 0.000 0.853 135 P CB -0.375 31.158 31.700 -0.278 0.000 0.788 139 G N 0.259 109.362 108.800 0.506 0.000 2.418 139 G HA2 -0.253 3.693 3.960 -0.024 0.000 0.217 139 G HA3 -0.253 3.693 3.960 -0.024 0.000 0.217 139 G C 1.227 176.178 174.900 0.086 0.000 1.158 139 G CA 1.477 46.710 45.100 0.223 0.000 0.771 139 G HN 0.420 nan 8.290 nan 0.000 0.545 140 Y N 1.022 121.319 120.300 -0.004 0.000 2.352 140 Y HA -0.029 4.508 4.550 -0.022 0.000 0.292 140 Y C 3.178 178.966 175.900 -0.186 0.000 1.136 140 Y CA 0.659 58.654 58.100 -0.176 0.000 1.227 140 Y CB -0.513 37.694 38.460 -0.422 0.000 0.991 140 Y HN 0.272 nan 8.280 nan 0.000 0.545 141 S N -0.237 115.539 115.700 0.127 0.000 2.356 141 S HA -0.141 4.315 4.470 -0.024 0.000 0.223 141 S C 1.979 176.526 174.600 -0.088 0.000 1.032 141 S CA 1.372 59.611 58.200 0.065 0.000 1.005 141 S CB -0.315 62.876 63.200 -0.015 0.000 0.867 141 S HN 0.267 nan 8.310 nan 0.000 0.449 142 I N 1.473 121.941 120.570 -0.170 0.000 2.252 142 I HA -0.065 4.091 4.170 -0.024 0.000 0.245 142 I C 2.425 178.497 176.117 -0.075 0.000 1.102 142 I CA 0.932 62.155 61.300 -0.128 0.000 1.385 142 I CB -1.665 36.273 38.000 -0.104 0.000 1.064 142 I HN 0.196 nan 8.210 nan 0.000 0.414 143 V N 1.376 121.220 119.914 -0.116 0.000 2.358 143 V HA -0.163 3.943 4.120 -0.024 0.000 0.246 143 V C 2.715 178.844 176.094 0.059 0.000 1.047 143 V CA 1.962 64.229 62.300 -0.056 0.000 1.035 143 V CB -1.458 30.280 31.823 -0.140 0.000 0.658 143 V HN 0.498 nan 8.190 nan 0.000 0.452 144 G N -0.213 108.572 108.800 -0.024 0.000 2.418 144 G HA2 -0.254 3.692 3.960 -0.024 0.000 0.217 144 G HA3 -0.254 3.692 3.960 -0.024 0.000 0.217 144 G C 1.208 176.129 174.900 0.035 0.000 1.158 144 G CA 1.019 46.118 45.100 -0.001 0.000 0.771 144 G HN 0.504 nan 8.290 nan 0.000 0.545 145 D N -0.835 119.581 120.400 0.027 0.000 2.178 145 D HA -0.102 4.524 4.640 -0.024 0.000 0.201 145 D C 1.836 178.191 176.300 0.092 0.000 0.980 145 D CA 0.700 54.725 54.000 0.041 0.000 0.842 145 D CB -0.170 40.648 40.800 0.029 0.000 0.948 145 D HN 0.423 nan 8.370 nan 0.000 0.472 146 Y N 1.106 121.390 120.300 -0.027 0.000 2.176 146 Y HA -0.087 4.449 4.550 -0.024 0.000 0.291 146 Y C 2.117 178.010 175.900 -0.011 0.000 1.122 146 Y CA 0.885 58.967 58.100 -0.029 0.000 1.128 146 Y CB -0.294 38.132 38.460 -0.057 0.000 1.005 146 Y HN -0.226 nan 8.280 nan 0.000 0.509 147 V N 0.404 120.312 119.914 -0.011 0.000 2.970 147 V HA -0.201 3.905 4.120 -0.024 0.000 0.260 147 V C 2.227 178.306 176.094 -0.024 0.000 1.100 147 V CA 1.278 63.538 62.300 -0.067 0.000 1.122 147 V CB -0.757 31.158 31.823 0.154 0.000 0.721 147 V HN 0.432 nan 8.190 nan 0.000 0.483 148 I N 0.853 121.425 120.570 0.004 0.000 2.530 148 I HA -0.214 3.942 4.170 -0.024 0.000 0.257 148 I C 1.691 177.786 176.117 -0.037 0.000 1.179 148 I CA 1.575 62.878 61.300 0.006 0.000 1.440 148 I CB -0.338 37.664 38.000 0.004 0.000 1.087 148 I HN 0.287 nan 8.210 nan 0.000 0.440 149 D N -0.227 120.115 120.400 -0.096 0.000 2.349 149 D HA 0.008 4.633 4.640 -0.024 0.000 0.224 149 D C 1.099 177.328 176.300 -0.119 0.000 1.029 149 D CA 0.220 54.155 54.000 -0.109 0.000 0.879 149 D CB -0.162 40.555 40.800 -0.138 0.000 0.906 149 D HN 0.237 nan 8.370 nan 0.000 0.528 150 S N 1.725 117.356 115.700 -0.115 0.000 2.558 150 S HA 0.008 4.464 4.470 -0.024 0.000 0.291 150 S C -1.329 173.237 174.600 -0.057 0.000 1.306 150 S CA -0.927 57.221 58.200 -0.087 0.000 1.056 150 S CB 1.088 64.275 63.200 -0.021 0.000 0.836 150 S HN 0.009 nan 8.310 nan 0.000 0.504 151 P HA -0.013 nan 4.420 nan 0.000 0.241 151 P C -0.059 177.206 177.300 -0.058 0.000 1.191 151 P CA 0.197 63.266 63.100 -0.052 0.000 0.771 151 P CB -0.109 31.561 31.700 -0.051 0.000 0.929 152 N N 1.256 119.920 118.700 -0.060 0.000 2.444 152 N HA -0.006 4.720 4.740 -0.024 0.000 0.271 152 N C 1.001 176.416 175.510 -0.157 0.000 1.069 152 N CA 0.070 53.040 53.050 -0.133 0.000 0.965 152 N CB 1.413 39.803 38.487 -0.162 0.000 1.092 152 N HN -0.213 nan 8.380 nan 0.000 0.476 153 E N 3.316 123.419 120.200 -0.163 0.000 2.077 153 E HA -0.099 4.237 4.350 -0.024 0.000 0.193 153 E C 1.453 177.969 176.600 -0.140 0.000 0.989 153 E CA 1.212 57.542 56.400 -0.117 0.000 0.800 153 E CB -0.142 29.505 29.700 -0.088 0.000 0.746 153 E HN 0.510 nan 8.360 nan 0.000 0.452 154 V N 0.279 120.022 119.914 -0.285 0.000 2.295 154 V HA -0.262 3.844 4.120 -0.024 0.000 0.246 154 V C 1.999 177.951 176.094 -0.235 0.000 1.049 154 V CA 2.029 64.149 62.300 -0.300 0.000 1.024 154 V CB -0.727 30.797 31.823 -0.499 0.000 0.648 154 V HN 0.326 nan 8.190 nan 0.000 0.447 155 Y N 0.540 120.727 120.300 -0.188 0.000 2.242 155 Y HA -0.128 4.408 4.550 -0.024 0.000 0.291 155 Y C 2.427 178.370 175.900 0.070 0.000 1.137 155 Y CA 1.146 59.155 58.100 -0.151 0.000 1.181 155 Y CB -0.837 37.447 38.460 -0.292 0.000 0.989 155 Y HN 0.207 nan 8.280 nan 0.000 0.527 156 K N -0.052 120.422 120.400 0.123 0.000 2.057 156 K HA -0.156 4.150 4.320 -0.024 0.000 0.207 156 K C 1.875 178.547 176.600 0.120 0.000 1.049 156 K CA 1.865 58.211 56.287 0.099 0.000 0.931 156 K CB -0.188 32.325 32.500 0.023 0.000 0.714 156 K HN 0.248 nan 8.250 nan 0.000 0.440 157 T N 0.173 114.791 114.554 0.107 0.000 2.708 157 T HA -0.192 4.143 4.350 -0.024 0.000 0.266 157 T C 1.136 175.937 174.700 0.167 0.000 1.037 157 T CA 1.568 63.728 62.100 0.100 0.000 1.146 157 T CB -0.411 68.502 68.868 0.075 0.000 0.865 157 T HN 0.541 nan 8.240 nan 0.000 0.435 158 W N 2.085 123.454 121.300 0.115 0.000 2.335 158 W HA -0.113 4.532 4.660 -0.024 0.000 0.311 158 W C 2.548 179.221 176.519 0.257 0.000 1.213 158 W CA 1.362 58.844 57.345 0.229 0.000 1.274 158 W CB -0.558 29.188 29.460 0.477 0.000 1.148 158 W HN 0.225 nan 8.180 nan 0.000 0.498 159 A N 0.215 123.246 122.820 0.353 0.000 1.972 159 A HA -0.209 4.097 4.320 -0.024 0.000 0.219 159 A C 2.093 179.645 177.584 -0.052 0.000 1.169 159 A CA 2.452 54.548 52.037 0.098 0.000 0.635 159 A CB -1.508 17.643 19.000 0.252 0.000 0.810 159 A HN 0.449 nan 8.150 nan 0.000 0.446 160 S N -0.934 114.757 115.700 -0.015 0.000 2.399 160 S HA -0.194 4.262 4.470 -0.024 0.000 0.231 160 S C 1.775 176.317 174.600 -0.096 0.000 1.022 160 S CA 1.396 59.573 58.200 -0.039 0.000 0.983 160 S CB -0.699 62.500 63.200 -0.002 0.000 0.803 160 S HN 0.572 nan 8.310 nan 0.000 0.480 161 F N 2.234 121.966 119.950 -0.363 0.000 2.102 161 F HA 0.003 4.515 4.527 -0.025 0.000 0.298 161 F C 1.891 177.327 175.800 -0.607 0.000 1.105 161 F CA 0.835 58.528 58.000 -0.512 0.000 1.239 161 F CB -0.835 37.722 39.000 -0.739 0.000 0.991 161 F HN 0.155 nan 8.300 nan 0.000 0.474 162 Y N 0.047 119.886 120.300 -0.768 0.000 2.439 162 Y HA 0.122 4.657 4.550 -0.024 0.000 0.292 162 Y C 2.458 178.059 175.900 -0.499 0.000 1.130 162 Y CA 0.799 58.282 58.100 -1.029 0.000 1.254 162 Y CB -1.207 36.726 38.460 -0.877 0.000 1.000 162 Y HN 0.159 nan 8.280 nan 0.000 0.554 163 A N -0.141 122.561 122.820 -0.196 0.000 2.208 163 A HA 0.072 4.378 4.320 -0.024 0.000 0.209 163 A C 1.369 178.911 177.584 -0.069 0.000 1.161 163 A CA 0.372 52.359 52.037 -0.083 0.000 0.782 163 A CB -0.742 18.230 19.000 -0.047 0.000 0.816 163 A HN 0.302 nan 8.150 nan 0.000 0.477 164 S N -1.117 114.512 115.700 -0.119 0.000 2.593 164 S HA 0.206 4.662 4.470 -0.024 0.000 0.269 164 S C 1.052 175.639 174.600 -0.021 0.000 1.334 164 S CA 0.407 58.571 58.200 -0.060 0.000 1.015 164 S CB 0.670 63.836 63.200 -0.057 0.000 0.912 164 S HN 0.261 nan 8.310 nan 0.000 0.541 165 T N 1.644 116.198 114.554 -0.000 0.000 2.720 165 T HA -0.095 4.241 4.350 -0.024 0.000 0.268 165 T C 1.600 176.306 174.700 0.011 0.000 1.037 165 T CA 1.559 63.664 62.100 0.008 0.000 1.144 165 T CB -0.401 68.477 68.868 0.016 0.000 0.864 165 T HN 0.653 nan 8.240 nan 0.000 0.444 166 E N 0.312 120.527 120.200 0.025 0.000 2.110 166 E HA -0.079 4.257 4.350 -0.024 0.000 0.193 166 E C 1.818 178.426 176.600 0.013 0.000 0.988 166 E CA 0.924 57.349 56.400 0.042 0.000 0.804 166 E CB -0.400 29.356 29.700 0.093 0.000 0.745 166 E HN 0.639 nan 8.360 nan 0.000 0.458 167 Y N 1.958 122.141 120.300 -0.195 0.000 2.220 167 Y HA -0.160 4.376 4.550 -0.024 0.000 0.291 167 Y C 1.936 177.745 175.900 -0.151 0.000 1.129 167 Y CA 1.374 59.306 58.100 -0.280 0.000 1.161 167 Y CB 0.181 38.290 38.460 -0.584 0.000 0.997 167 Y HN -0.142 nan 8.280 nan 0.000 0.522 168 K N 0.788 121.159 120.400 -0.048 0.000 2.103 168 K HA -0.164 4.142 4.320 -0.024 0.000 0.207 168 K C 1.857 178.386 176.600 -0.119 0.000 1.048 168 K CA 1.507 57.744 56.287 -0.083 0.000 0.930 168 K CB -0.413 32.072 32.500 -0.024 0.000 0.716 168 K HN 0.396 nan 8.250 nan 0.000 0.444 169 K N 0.536 120.887 120.400 -0.081 0.000 2.097 169 K HA -0.059 4.247 4.320 -0.024 0.000 0.206 169 K C 2.320 178.866 176.600 -0.089 0.000 1.049 169 K CA 1.034 57.290 56.287 -0.052 0.000 0.933 169 K CB -0.075 32.426 32.500 0.002 0.000 0.717 169 K HN 0.097 nan 8.250 nan 0.000 0.442 170 R N 0.534 120.940 120.500 -0.156 0.000 2.073 170 R HA -0.093 4.232 4.340 -0.024 0.000 0.234 170 R C 2.249 178.404 176.300 -0.243 0.000 1.134 170 R CA 1.186 57.175 56.100 -0.185 0.000 0.952 170 R CB -0.298 29.822 30.300 -0.300 0.000 0.850 170 R HN 0.133 nan 8.270 nan 0.000 0.433 171 I N 1.348 121.708 120.570 -0.351 0.000 2.226 171 I HA -0.228 3.928 4.170 -0.024 0.000 0.245 171 I C 2.008 178.006 176.117 -0.198 0.000 1.100 171 I CA 1.533 62.675 61.300 -0.262 0.000 1.374 171 I CB -1.169 36.706 38.000 -0.208 0.000 1.057 171 I HN 0.237 nan 8.210 nan 0.000 0.413 172 E N 1.020 121.082 120.200 -0.230 0.000 2.085 172 E HA -0.201 4.135 4.350 -0.024 0.000 0.194 172 E C 2.340 178.583 176.600 -0.594 0.000 0.994 172 E CA 1.511 57.654 56.400 -0.428 0.000 0.801 172 E CB -0.160 29.333 29.700 -0.344 0.000 0.743 172 E HN 0.514 nan 8.360 nan 0.000 0.453 173 A N 0.972 123.672 122.820 -0.200 0.000 1.933 173 A HA -0.162 4.144 4.320 -0.024 0.000 0.218 173 A C 2.158 179.797 177.584 0.092 0.000 1.175 173 A CA 1.043 53.116 52.037 0.060 0.000 0.628 173 A CB -0.514 18.572 19.000 0.143 0.000 0.814 173 A HN 0.140 nan 8.150 nan 0.000 0.444 174 I N -0.319 120.258 120.570 0.012 0.000 2.226 174 I HA -0.244 3.912 4.170 -0.024 0.000 0.245 174 I C 2.306 178.440 176.117 0.028 0.000 1.100 174 I CA 1.054 62.387 61.300 0.055 0.000 1.374 174 I CB -0.286 37.633 38.000 -0.136 0.000 1.057 174 I HN 0.283 nan 8.210 nan 0.000 0.413 175 L N -0.743 120.427 121.223 -0.088 0.000 2.093 175 L HA -0.219 4.107 4.340 -0.024 0.000 0.208 175 L C 2.637 179.506 176.870 -0.001 0.000 1.085 175 L CA 1.247 56.030 54.840 -0.094 0.000 0.755 175 L CB -0.729 41.236 42.059 -0.156 0.000 0.904 175 L HN 0.209 nan 8.230 nan 0.000 0.435 176 Y N 0.175 120.514 120.300 0.064 0.000 2.181 176 Y HA -0.208 4.327 4.550 -0.025 0.000 0.288 176 Y C 2.674 178.637 175.900 0.105 0.000 1.146 176 Y CA 0.806 58.949 58.100 0.070 0.000 1.164 176 Y CB -1.092 37.410 38.460 0.070 0.000 0.982 176 Y HN 0.117 nan 8.280 nan 0.000 0.515 177 A N -0.337 122.672 122.820 0.315 0.000 1.898 177 A HA -0.128 4.177 4.320 -0.024 0.000 0.216 177 A C 2.228 179.967 177.584 0.259 0.000 1.181 177 A CA 1.387 53.632 52.037 0.345 0.000 0.620 177 A CB -1.065 18.254 19.000 0.531 0.000 0.819 177 A HN 0.388 nan 8.150 nan 0.000 0.442 178 L N 0.190 121.506 121.223 0.155 0.000 2.131 178 L HA -0.163 4.163 4.340 -0.024 0.000 0.210 178 L C 1.316 178.211 176.870 0.042 0.000 1.092 178 L CA 2.216 57.088 54.840 0.053 0.000 0.759 178 L CB -0.586 41.460 42.059 -0.022 0.000 0.903 178 L HN 0.317 nan 8.230 nan 0.000 0.435 179 D N -0.295 120.145 120.400 0.068 0.000 2.309 179 D HA -0.148 4.478 4.640 -0.024 0.000 0.212 179 D C 1.790 178.126 176.300 0.060 0.000 0.968 179 D CA 0.744 54.776 54.000 0.053 0.000 0.882 179 D CB 0.034 40.885 40.800 0.084 0.000 0.918 179 D HN 0.470 nan 8.370 nan 0.000 0.503 180 E N 0.101 120.359 120.200 0.096 0.000 2.435 180 E HA 0.019 4.354 4.350 -0.024 0.000 0.195 180 E C 0.421 177.068 176.600 0.079 0.000 1.029 180 E CA 0.039 56.496 56.400 0.095 0.000 0.865 180 E CB 0.546 30.330 29.700 0.139 0.000 0.833 180 E HN 0.114 nan 8.360 nan 0.000 0.510 181 V N 1.610 121.559 119.914 0.058 0.000 2.498 181 V HA 0.087 4.193 4.120 -0.024 0.000 0.279 181 V C 0.534 176.628 176.094 0.001 0.000 1.048 181 V CA -0.391 61.927 62.300 0.030 0.000 0.967 181 V CB 1.567 33.388 31.823 -0.004 0.000 0.988 181 V HN -0.043 nan 8.190 nan 0.000 0.473 182 S N 6.028 121.730 115.700 0.003 0.000 2.400 182 S HA 0.368 4.824 4.470 -0.024 0.000 0.295 182 S C -0.130 174.454 174.600 -0.028 0.000 1.113 182 S CA -0.741 57.453 58.200 -0.011 0.000 1.064 182 S CB -0.434 62.766 63.200 0.001 0.000 0.990 182 S HN 0.445 nan 8.310 nan 0.000 0.502 183 I N 5.551 126.091 120.570 -0.051 0.000 2.496 183 I HA 0.193 4.349 4.170 -0.024 0.000 0.285 183 I C 1.240 177.323 176.117 -0.057 0.000 1.080 183 I CA 0.157 61.414 61.300 -0.072 0.000 1.404 183 I CB 0.500 38.431 38.000 -0.115 0.000 1.403 183 I HN 0.657 nan 8.210 nan 0.000 0.539 184 T N 2.248 116.772 114.554 -0.049 0.000 2.940 184 T HA 0.373 4.709 4.350 -0.024 0.000 0.288 184 T C 0.907 175.585 174.700 -0.036 0.000 1.045 184 T CA -0.699 61.380 62.100 -0.034 0.000 1.018 184 T CB 2.280 71.139 68.868 -0.015 0.000 1.151 184 T HN 0.470 nan 8.240 nan 0.000 0.529 185 E N 0.604 120.790 120.200 -0.023 0.000 2.118 185 E HA -0.139 4.197 4.350 -0.024 0.000 0.195 185 E C 1.502 178.100 176.600 -0.004 0.000 0.992 185 E CA 1.350 57.740 56.400 -0.017 0.000 0.804 185 E CB -0.232 29.464 29.700 -0.007 0.000 0.741 185 E HN 0.642 nan 8.360 nan 0.000 0.458 186 D N 0.441 120.843 120.400 0.004 0.000 2.117 186 D HA -0.108 4.518 4.640 -0.024 0.000 0.197 186 D C 2.196 178.495 176.300 -0.001 0.000 0.987 186 D CA 0.610 54.621 54.000 0.019 0.000 0.829 186 D CB -0.207 40.614 40.800 0.035 0.000 0.961 186 D HN 0.177 nan 8.370 nan 0.000 0.460 187 L N 0.129 121.337 121.223 -0.024 0.000 2.093 187 L HA -0.119 4.207 4.340 -0.024 0.000 0.208 187 L C 2.358 179.213 176.870 -0.025 0.000 1.085 187 L CA 0.311 55.121 54.840 -0.049 0.000 0.755 187 L CB -0.304 41.717 42.059 -0.064 0.000 0.904 187 L HN 0.069 nan 8.230 nan 0.000 0.435 188 L N 0.305 121.508 121.223 -0.034 0.000 2.079 188 L HA -0.212 4.114 4.340 -0.024 0.000 0.210 188 L C 2.193 179.102 176.870 0.066 0.000 1.081 188 L CA 1.799 56.627 54.840 -0.020 0.000 0.752 188 L CB -0.808 41.216 42.059 -0.059 0.000 0.896 188 L HN 0.246 nan 8.230 nan 0.000 0.433 189 N N -0.140 118.586 118.700 0.043 0.000 2.223 189 N HA -0.131 4.595 4.740 -0.024 0.000 0.185 189 N C 1.917 177.475 175.510 0.079 0.000 1.016 189 N CA 1.782 54.867 53.050 0.057 0.000 0.863 189 N CB -0.261 38.254 38.487 0.046 0.000 0.983 189 N HN 0.460 nan 8.380 nan 0.000 0.429 190 I N -0.218 120.385 120.570 0.056 0.000 2.202 190 I HA -0.250 3.906 4.170 -0.024 0.000 0.242 190 I C 2.031 178.239 176.117 0.151 0.000 1.091 190 I CA 0.839 62.166 61.300 0.044 0.000 1.368 190 I CB -0.269 37.578 38.000 -0.255 0.000 1.058 190 I HN -0.024 nan 8.210 nan 0.000 0.410 191 F N 1.659 121.601 119.950 -0.014 0.000 2.095 191 F HA -0.249 4.263 4.527 -0.025 0.000 0.298 191 F C 2.333 178.156 175.800 0.038 0.000 1.104 191 F CA 1.749 59.761 58.000 0.020 0.000 1.232 191 F CB -0.177 38.810 39.000 -0.021 0.000 0.987 191 F HN -0.095 nan 8.300 nan 0.000 0.475 192 I N 0.249 120.963 120.570 0.241 0.000 2.208 192 I HA -0.376 3.780 4.170 -0.024 0.000 0.245 192 I C 2.065 178.136 176.117 -0.077 0.000 1.097 192 I CA 1.365 62.727 61.300 0.104 0.000 1.363 192 I CB -0.650 37.399 38.000 0.081 0.000 1.051 192 I HN 0.185 nan 8.210 nan 0.000 0.413 193 N N 0.529 119.172 118.700 -0.095 0.000 2.104 193 N HA -0.147 4.579 4.740 -0.024 0.000 0.190 193 N C 2.032 177.276 175.510 -0.442 0.000 1.024 193 N CA 1.518 54.373 53.050 -0.325 0.000 0.853 193 N CB -0.381 37.971 38.487 -0.224 0.000 1.008 193 N HN 0.197 nan 8.380 nan 0.000 0.424 194 S N 0.121 115.739 115.700 -0.138 0.000 2.370 194 S HA -0.063 4.393 4.470 -0.024 0.000 0.226 194 S C 2.190 176.555 174.600 -0.392 0.000 1.033 194 S CA 0.782 58.902 58.200 -0.134 0.000 1.011 194 S CB -0.235 63.013 63.200 0.081 0.000 0.852 194 S HN 0.105 nan 8.310 nan 0.000 0.457 195 V N 1.952 121.651 119.914 -0.358 0.000 2.343 195 V HA -0.169 3.937 4.120 -0.024 0.000 0.247 195 V C 2.407 178.282 176.094 -0.365 0.000 1.051 195 V CA 1.597 63.675 62.300 -0.370 0.000 1.036 195 V CB -0.633 31.148 31.823 -0.071 0.000 0.654 195 V HN 0.388 nan 8.190 nan 0.000 0.451 196 R N -0.824 119.463 120.500 -0.355 0.000 2.105 196 R HA -0.147 4.179 4.340 -0.024 0.000 0.239 196 R C 2.236 178.275 176.300 -0.434 0.000 1.135 196 R CA 1.743 57.617 56.100 -0.376 0.000 0.967 196 R CB -0.456 29.566 30.300 -0.463 0.000 0.861 196 R HN 0.433 nan 8.270 nan 0.000 0.442 197 F N 1.335 120.961 119.950 -0.540 0.000 2.186 197 F HA -0.114 4.400 4.527 -0.023 0.000 0.299 197 F C 2.480 177.911 175.800 -0.615 0.000 1.090 197 F CA 1.006 58.592 58.000 -0.689 0.000 1.307 197 F CB -0.300 37.896 39.000 -1.340 0.000 1.019 197 F HN -0.069 nan 8.300 nan 0.000 0.489 198 E N 0.457 120.330 120.200 -0.546 0.000 2.051 198 E HA -0.187 4.149 4.350 -0.024 0.000 0.192 198 E C 2.492 178.831 176.600 -0.436 0.000 0.991 198 E CA 1.265 57.299 56.400 -0.610 0.000 0.799 198 E CB -0.632 28.355 29.700 -1.188 0.000 0.748 198 E HN 0.398 nan 8.360 nan 0.000 0.449 199 I N 0.782 121.222 120.570 -0.216 0.000 2.163 199 I HA -0.222 3.934 4.170 -0.024 0.000 0.243 199 I C 2.541 178.701 176.117 0.073 0.000 1.085 199 I CA 1.479 62.833 61.300 0.089 0.000 1.347 199 I CB -0.614 37.462 38.000 0.127 0.000 1.044 199 I HN 0.127 nan 8.210 nan 0.000 0.408 200 G N 0.120 108.923 108.800 0.006 0.000 2.432 200 G HA2 -0.290 3.656 3.960 -0.024 0.000 0.219 200 G HA3 -0.290 3.656 3.960 -0.024 0.000 0.219 200 G C 1.620 176.552 174.900 0.053 0.000 1.135 200 G CA 0.391 45.520 45.100 0.048 0.000 0.767 200 G HN 0.286 nan 8.290 nan 0.000 0.550 201 F N 0.192 120.055 119.950 -0.146 0.000 2.134 201 F HA 0.003 4.515 4.527 -0.024 0.000 0.299 201 F C 2.414 178.123 175.800 -0.153 0.000 1.097 201 F CA 1.388 59.290 58.000 -0.163 0.000 1.264 201 F CB -0.167 38.641 39.000 -0.320 0.000 1.001 201 F HN 0.267 nan 8.300 nan 0.000 0.479 202 W N 0.388 121.629 121.300 -0.098 0.000 2.381 202 W HA -0.173 4.474 4.660 -0.021 0.000 0.301 202 W C 2.336 178.719 176.519 -0.227 0.000 1.205 202 W CA 0.560 57.612 57.345 -0.487 0.000 1.285 202 W CB -0.471 28.321 29.460 -1.113 0.000 1.133 202 W HN -0.117 nan 8.180 nan 0.000 0.521 203 D N 0.302 120.794 120.400 0.153 0.000 2.144 203 D HA -0.132 4.494 4.640 -0.024 0.000 0.199 203 D C 2.203 178.579 176.300 0.127 0.000 0.984 203 D CA 1.607 55.748 54.000 0.234 0.000 0.834 203 D CB -0.428 40.530 40.800 0.263 0.000 0.955 203 D HN 0.126 nan 8.370 nan 0.000 0.465 204 A N 0.480 123.338 122.820 0.062 0.000 1.969 204 A HA -0.111 4.195 4.320 -0.024 0.000 0.218 204 A C 2.466 180.048 177.584 -0.003 0.000 1.169 204 A CA 1.380 53.429 52.037 0.020 0.000 0.635 204 A CB -0.258 18.730 19.000 -0.021 0.000 0.810 204 A HN 0.094 nan 8.150 nan 0.000 0.445 205 S N -0.228 115.523 115.700 0.085 0.000 2.357 205 S HA -0.008 4.448 4.470 -0.024 0.000 0.221 205 S C 1.793 176.446 174.600 0.087 0.000 1.031 205 S CA 1.121 59.421 58.200 0.167 0.000 0.982 205 S CB -0.401 63.074 63.200 0.459 0.000 0.853 205 S HN 0.527 nan 8.310 nan 0.000 0.458 206 L N 0.992 122.343 121.223 0.213 0.000 2.079 206 L HA -0.109 4.216 4.340 -0.024 0.000 0.210 206 L C 2.463 179.341 176.870 0.012 0.000 1.081 206 L CA 1.274 56.205 54.840 0.152 0.000 0.752 206 L CB -0.396 41.787 42.059 0.207 0.000 0.896 206 L HN 0.222 nan 8.230 nan 0.000 0.433 207 R N -0.000 120.480 120.500 -0.033 0.000 2.276 207 R HA 0.030 4.356 4.340 -0.024 0.000 0.196 207 R C 0.112 176.301 176.300 -0.185 0.000 0.961 207 R CA -0.071 55.986 56.100 -0.070 0.000 1.024 207 R CB 0.116 30.399 30.300 -0.028 0.000 0.940 207 R HN 0.175 nan 8.270 nan 0.000 0.480 208 K N 2.357 122.492 120.400 -0.442 0.000 3.451 208 K HA -0.145 4.161 4.320 -0.024 0.000 0.273 208 K C -0.997 175.392 176.600 -0.353 0.000 0.944 208 K CA 0.482 56.249 56.287 -0.866 0.000 0.734 208 K CB -1.052 31.132 32.500 -0.526 0.000 1.437 208 K HN 0.234 nan 8.250 nan 0.000 0.454 209 D N 0.999 121.298 120.400 -0.168 0.000 2.419 209 D HA 0.055 4.681 4.640 -0.024 0.000 0.236 209 D C -2.133 174.280 176.300 0.188 0.000 1.165 209 D CA -1.236 52.801 54.000 0.062 0.000 0.882 209 D CB 0.342 41.205 40.800 0.105 0.000 1.201 209 D HN 0.055 nan 8.370 nan 0.000 0.443 210 P HA 0.015 nan 4.420 nan 0.000 0.262 210 P C -0.071 177.350 177.300 0.201 0.000 1.182 210 P CA 0.183 63.377 63.100 0.156 0.000 0.761 210 P CB 0.172 31.940 31.700 0.114 0.000 0.795 211 T N -0.931 113.722 114.554 0.164 0.000 3.379 211 T HA 0.273 4.608 4.350 -0.024 0.000 0.274 211 T C 0.741 175.494 174.700 0.089 0.000 1.555 211 T CA -0.447 61.735 62.100 0.137 0.000 1.297 211 T CB -0.849 68.052 68.868 0.056 0.000 1.132 211 T HN 0.210 nan 8.240 nan 0.000 0.722 212 V N -2.661 117.298 119.914 0.076 0.000 3.643 212 V HA 0.465 4.571 4.120 -0.024 0.000 0.280 212 V C 0.294 176.254 176.094 -0.223 0.000 1.351 212 V CA -0.385 61.852 62.300 -0.104 0.000 1.073 212 V CB -1.251 30.447 31.823 -0.209 0.000 0.863 212 V HN 0.509 nan 8.190 nan 0.000 0.436 213 Y N 0.000 120.313 120.300 0.022 0.000 2.660 213 Y HA 0.000 4.535 4.550 -0.024 0.000 0.201 213 Y CA 0.000 58.061 58.100 -0.065 0.000 1.940 213 Y CB 0.000 38.341 38.460 -0.199 0.000 1.050 213 Y HN 0.000 nan 8.280 nan 0.000 0.758