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 3ifl_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSFSGFSLS TSGMSVGWIR QPSXXGLEWL DATA SEQUENCE AHIWWDDDKY YNPSLKSRLT ISKDTSRNQV FLKITSVDTA DTATYYcARR DATA SEQUENCE TTTADYFAYW GQGTTLTVSS AKTTPPSVYP LAPGSAXXXX SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 2 V N 2.783 122.605 119.914 -0.153 0.000 2.508 2 V HA 0.516 4.632 4.120 -0.008 0.000 0.281 2 V C 0.570 176.597 176.094 -0.112 0.000 1.041 2 V CA 0.417 62.565 62.300 -0.253 0.000 1.016 2 V CB 0.980 32.225 31.823 -0.964 0.000 0.984 2 V HN 0.891 nan 8.190 nan 0.000 0.478 3 T N 3.513 118.107 114.554 0.066 0.000 2.903 3 T HA 0.828 5.173 4.350 -0.008 0.000 0.299 3 T C -1.130 173.692 174.700 0.203 0.000 1.093 3 T CA -0.820 61.358 62.100 0.130 0.000 1.002 3 T CB 1.761 70.692 68.868 0.106 0.000 1.127 3 T HN 0.197 nan 8.240 nan 0.000 0.488 4 L N 1.270 122.611 121.223 0.197 0.000 2.370 4 L HA 0.770 5.105 4.340 -0.008 0.000 0.266 4 L C -0.287 176.666 176.870 0.139 0.000 1.002 4 L CA -0.691 54.263 54.840 0.190 0.000 0.818 4 L CB 2.274 44.421 42.059 0.146 0.000 1.325 4 L HN 0.841 nan 8.230 nan 0.000 0.418 5 K N 1.492 121.959 120.400 0.111 0.000 2.565 5 K HA 0.529 4.844 4.320 -0.008 0.000 0.249 5 K C -1.314 175.347 176.600 0.101 0.000 0.958 5 K CA -0.581 55.764 56.287 0.098 0.000 0.806 5 K CB 1.478 34.023 32.500 0.076 0.000 1.194 5 K HN 0.538 nan 8.250 nan 0.000 0.434 6 E N 1.197 121.474 120.200 0.129 0.000 2.301 6 E HA 0.260 4.605 4.350 -0.008 0.000 0.275 6 E C -0.876 175.824 176.600 0.167 0.000 1.030 6 E CA -0.328 56.196 56.400 0.206 0.000 0.852 6 E CB 1.555 31.418 29.700 0.271 0.000 1.060 6 E HN 0.536 nan 8.360 nan 0.000 0.401 7 S N 0.455 116.263 115.700 0.181 0.000 2.536 7 S HA 0.912 5.378 4.470 -0.008 0.000 0.287 7 S C -0.104 174.547 174.600 0.085 0.000 1.101 7 S CA -0.603 57.664 58.200 0.112 0.000 0.950 7 S CB 2.008 65.260 63.200 0.087 0.000 1.056 7 S HN 0.601 nan 8.310 nan 0.000 0.481 8 G N 0.685 109.510 108.800 0.041 0.000 2.721 8 G HA2 0.698 4.653 3.960 -0.008 0.000 0.296 8 G HA3 0.698 4.653 3.960 -0.008 0.000 0.296 8 G C -2.477 172.419 174.900 -0.007 0.000 1.383 8 G CA -1.080 44.013 45.100 -0.011 0.000 0.788 8 G HN 0.562 nan 8.290 nan 0.000 0.500 9 P HA 0.162 nan 4.420 nan 0.000 0.245 9 P C 1.438 178.742 177.300 0.006 0.000 1.206 9 P CA 1.348 64.443 63.100 -0.010 0.000 0.781 9 P CB 0.691 32.378 31.700 -0.021 0.000 0.994 10 G N 1.115 109.921 108.800 0.011 0.000 4.039 10 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.220 10 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.220 10 G C 0.096 175.024 174.900 0.047 0.000 1.391 10 G CA 0.325 45.441 45.100 0.026 0.000 0.920 10 G HN 0.399 nan 8.290 nan 0.000 0.599 11 I N 0.866 121.469 120.570 0.054 0.000 2.686 11 I HA 0.684 4.849 4.170 -0.008 0.000 0.295 11 I C -0.283 175.875 176.117 0.069 0.000 1.114 11 I CA -0.826 60.530 61.300 0.094 0.000 1.038 11 I CB 2.094 40.183 38.000 0.148 0.000 1.238 11 I HN 0.198 nan 8.210 nan 0.000 0.420 12 L N 4.296 125.561 121.223 0.070 0.000 2.376 12 L HA 0.528 4.863 4.340 -0.008 0.000 0.258 12 L C -0.686 176.209 176.870 0.042 0.000 1.013 12 L CA -0.990 53.872 54.840 0.038 0.000 0.822 12 L CB 2.697 44.761 42.059 0.007 0.000 1.388 12 L HN 0.478 nan 8.230 nan 0.000 0.413 13 K N 1.528 121.939 120.400 0.018 0.000 2.144 13 K HA 0.378 4.693 4.320 -0.008 0.000 0.270 13 K C -2.455 174.143 176.600 -0.004 0.000 1.005 13 K CA -1.653 54.636 56.287 0.003 0.000 0.932 13 K CB 0.612 33.107 32.500 -0.008 0.000 1.021 13 K HN 0.183 nan 8.250 nan 0.000 0.462 14 P HA -0.169 nan 4.420 nan 0.000 0.263 14 P C 0.174 177.466 177.300 -0.014 0.000 1.175 14 P CA 0.894 63.988 63.100 -0.011 0.000 0.761 14 P CB 0.594 32.284 31.700 -0.017 0.000 0.794 15 S N -0.004 115.688 115.700 -0.013 0.000 2.044 15 S HA -0.200 4.265 4.470 -0.008 0.000 0.248 15 S C 0.310 174.898 174.600 -0.020 0.000 1.146 15 S CA 0.483 58.673 58.200 -0.017 0.000 1.370 15 S CB -2.097 61.093 63.200 -0.017 0.000 1.698 15 S HN 0.550 nan 8.310 nan 0.000 0.578 16 Q N 1.419 121.207 119.800 -0.020 0.000 2.471 16 Q HA 0.510 4.846 4.340 -0.008 0.000 0.223 16 Q C -0.217 175.762 176.000 -0.036 0.000 1.045 16 Q CA 0.485 56.273 55.803 -0.026 0.000 0.956 16 Q CB 0.379 29.104 28.738 -0.022 0.000 1.249 16 Q HN 0.441 nan 8.270 nan 0.000 0.549 17 T N 1.660 116.187 114.554 -0.044 0.000 2.767 17 T HA 0.330 4.675 4.350 -0.008 0.000 0.288 17 T C -0.665 173.989 174.700 -0.077 0.000 0.963 17 T CA -0.595 61.469 62.100 -0.059 0.000 1.019 17 T CB 0.471 69.304 68.868 -0.059 0.000 0.923 17 T HN 0.256 nan 8.240 nan 0.000 0.468 18 L N 3.625 124.785 121.223 -0.106 0.000 2.290 18 L HA 0.527 4.862 4.340 -0.008 0.000 0.284 18 L C -0.175 176.593 176.870 -0.171 0.000 1.078 18 L CA 0.329 55.077 54.840 -0.154 0.000 0.815 18 L CB 0.954 42.877 42.059 -0.228 0.000 1.162 18 L HN 0.492 nan 8.230 nan 0.000 0.435 19 S N 6.256 121.866 115.700 -0.151 0.000 2.566 19 S HA 0.636 5.101 4.470 -0.008 0.000 0.324 19 S C -0.493 174.023 174.600 -0.139 0.000 1.081 19 S CA -0.482 57.641 58.200 -0.129 0.000 1.105 19 S CB 0.555 63.707 63.200 -0.079 0.000 0.981 19 S HN 0.548 nan 8.310 nan 0.000 0.464 20 L N 2.725 123.821 121.223 -0.211 0.000 2.331 20 L HA 0.654 4.989 4.340 -0.008 0.000 0.275 20 L C 0.037 176.936 176.870 0.049 0.000 1.022 20 L CA -0.480 54.234 54.840 -0.210 0.000 0.812 20 L CB 2.037 43.683 42.059 -0.688 0.000 1.257 20 L HN 0.447 nan 8.230 nan 0.000 0.435 21 T N 0.509 115.202 114.554 0.231 0.000 2.861 21 T HA 0.282 4.627 4.350 -0.008 0.000 0.287 21 T C -1.191 173.739 174.700 0.384 0.000 1.003 21 T CA -0.382 61.913 62.100 0.325 0.000 0.977 21 T CB 1.712 70.743 68.868 0.272 0.000 0.996 21 T HN 0.605 nan 8.240 nan 0.000 0.448 22 c N 3.357 122.135 118.600 0.297 0.000 2.298 22 c HA 0.750 5.315 4.570 -0.008 0.000 0.323 22 c C 0.112 174.221 174.090 0.033 0.000 1.284 22 c CA -0.274 56.137 56.329 0.138 0.000 1.577 22 c CB -0.740 41.722 42.510 -0.081 0.000 2.249 22 c HN 0.905 nan 8.230 nan 0.000 0.497 23 S N 5.001 120.703 115.700 0.004 0.000 2.509 23 S HA 0.869 5.334 4.470 -0.008 0.000 0.297 23 S C -0.776 173.780 174.600 -0.074 0.000 1.118 23 S CA -0.379 57.719 58.200 -0.170 0.000 1.074 23 S CB 0.948 64.073 63.200 -0.124 0.000 1.038 23 S HN 0.729 nan 8.310 nan 0.000 0.498 24 F N -0.484 119.353 119.950 -0.190 0.000 2.613 24 F HA 0.890 5.413 4.527 -0.006 0.000 0.314 24 F C -0.199 175.418 175.800 -0.305 0.000 1.075 24 F CA -1.047 56.807 58.000 -0.243 0.000 0.945 24 F CB 1.262 40.047 39.000 -0.359 0.000 1.310 24 F HN 0.526 nan 8.300 nan 0.000 0.467 25 S N -0.596 115.100 115.700 -0.007 0.000 2.595 25 S HA 0.741 5.206 4.470 -0.008 0.000 0.281 25 S C 0.192 174.805 174.600 0.021 0.000 1.117 25 S CA -0.409 57.758 58.200 -0.055 0.000 0.873 25 S CB 1.215 64.397 63.200 -0.030 0.000 1.108 25 S HN 2.398 nan 8.310 nan 0.000 0.477 26 G N 0.206 109.014 108.800 0.013 0.000 2.179 26 G HA2 -0.113 3.843 3.960 -0.008 0.000 0.260 26 G HA3 -0.113 3.843 3.960 -0.008 0.000 0.260 26 G C -0.177 174.831 174.900 0.179 0.000 0.977 26 G CA 0.689 45.832 45.100 0.071 0.000 0.641 26 G HN 2.013 nan 8.290 nan 0.000 0.533 27 F N -1.381 118.574 119.950 0.009 0.000 2.741 27 F HA 0.836 5.360 4.527 -0.005 0.000 0.313 27 F C -0.661 175.211 175.800 0.121 0.000 1.153 27 F CA -1.037 56.962 58.000 -0.003 0.000 0.931 27 F CB 1.179 40.113 39.000 -0.111 0.000 1.335 27 F HN 0.518 nan 8.300 nan 0.000 0.460 28 S N 1.318 117.103 115.700 0.141 0.000 2.521 28 S HA 0.489 4.954 4.470 -0.008 0.000 0.295 28 S C 0.115 174.855 174.600 0.234 0.000 1.098 28 S CA -0.763 57.512 58.200 0.125 0.000 0.999 28 S CB 1.528 64.783 63.200 0.092 0.000 1.034 28 S HN 0.944 nan 8.310 nan 0.000 0.483 29 L N 3.809 125.192 121.223 0.267 0.000 2.456 29 L HA -0.028 4.307 4.340 -0.008 0.000 0.224 29 L C 2.380 179.415 176.870 0.275 0.000 1.148 29 L CA 1.308 56.298 54.840 0.250 0.000 0.825 29 L CB -0.280 41.947 42.059 0.280 0.000 0.937 29 L HN 0.897 nan 8.230 nan 0.000 0.450 30 S N -2.488 113.347 115.700 0.225 0.000 2.453 30 S HA -0.059 4.407 4.470 -0.008 0.000 0.231 30 S C 1.036 175.744 174.600 0.179 0.000 1.005 30 S CA 0.092 58.428 58.200 0.228 0.000 0.949 30 S CB -0.679 62.616 63.200 0.157 0.000 0.774 30 S HN 0.292 nan 8.310 nan 0.000 0.510 31 T N 3.569 118.182 114.554 0.099 0.000 2.871 31 T HA 0.163 4.508 4.350 -0.008 0.000 0.296 31 T C 0.162 174.709 174.700 -0.255 0.000 0.998 31 T CA 0.130 62.206 62.100 -0.039 0.000 1.162 31 T CB 0.609 69.469 68.868 -0.014 0.000 0.947 31 T HN 0.410 nan 8.240 nan 0.000 0.536 32 S N 2.550 117.937 115.700 -0.523 0.000 2.563 32 S HA 0.323 4.789 4.470 -0.008 0.000 0.294 32 S C 1.609 175.675 174.600 -0.889 0.000 1.279 32 S CA 0.820 58.286 58.200 -1.222 0.000 1.069 32 S CB -0.513 62.170 63.200 -0.863 0.000 0.828 32 S HN 1.226 nan 8.310 nan 0.000 0.497 33 G N 3.560 111.667 108.800 -1.154 0.000 2.195 33 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.246 33 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.246 33 G C 0.027 174.900 174.900 -0.046 0.000 0.984 33 G CA 0.324 45.273 45.100 -0.251 0.000 0.633 33 G HN 0.771 nan 8.290 nan 0.000 0.525 34 M N 2.238 121.802 119.600 -0.060 0.000 2.235 34 M HA 0.632 5.107 4.480 -0.008 0.000 0.351 34 M C 0.600 176.871 176.300 -0.048 0.000 1.178 34 M CA 0.099 55.365 55.300 -0.056 0.000 1.143 34 M CB 1.255 33.864 32.600 0.015 0.000 1.530 34 M HN 0.937 nan 8.290 nan 0.000 0.461 35 S N 2.926 118.417 115.700 -0.349 0.000 2.607 35 S HA 0.931 5.397 4.470 -0.008 0.000 0.273 35 S C -1.468 172.862 174.600 -0.449 0.000 1.148 35 S CA -0.965 56.938 58.200 -0.494 0.000 0.833 35 S CB 1.570 64.082 63.200 -1.146 0.000 1.130 35 S HN 0.567 nan 8.310 nan 0.000 0.470 36 V N 0.695 120.292 119.914 -0.528 0.000 2.808 36 V HA 0.850 4.966 4.120 -0.008 0.000 0.308 36 V C 0.469 176.064 176.094 -0.831 0.000 1.099 36 V CA 0.007 61.966 62.300 -0.568 0.000 0.920 36 V CB 1.818 33.393 31.823 -0.414 0.000 1.014 36 V HN 1.339 nan 8.190 nan 0.000 0.425 37 G N 1.871 110.214 108.800 -0.762 0.000 2.569 37 G HA2 0.694 4.650 3.960 -0.008 0.000 0.300 37 G HA3 0.694 4.650 3.960 -0.008 0.000 0.300 37 G C -2.166 172.464 174.900 -0.450 0.000 1.269 37 G CA -0.645 44.164 45.100 -0.484 0.000 0.959 37 G HN 0.541 nan 8.290 nan 0.000 0.478 38 W N -0.091 121.106 121.300 -0.170 0.000 2.573 38 W HA 0.724 5.380 4.660 -0.007 0.000 0.326 38 W C -0.243 176.212 176.519 -0.106 0.000 1.049 38 W CA -0.500 56.780 57.345 -0.109 0.000 1.220 38 W CB 2.004 31.433 29.460 -0.052 0.000 1.373 38 W HN 0.167 nan 8.180 nan 0.000 0.507 39 I N 3.678 124.390 120.570 0.236 0.000 2.619 39 I HA 0.506 4.671 4.170 -0.008 0.000 0.292 39 I C -0.238 176.055 176.117 0.293 0.000 1.100 39 I CA -1.320 60.115 61.300 0.226 0.000 1.043 39 I CB 2.046 40.136 38.000 0.150 0.000 1.239 39 I HN 0.437 nan 8.210 nan 0.000 0.420 40 R N 4.087 124.672 120.500 0.141 0.000 2.888 40 R HA 0.689 5.024 4.340 -0.008 0.000 0.266 40 R C -1.202 175.112 176.300 0.023 0.000 1.020 40 R CA -0.950 55.102 56.100 -0.081 0.000 0.963 40 R CB 1.948 31.897 30.300 -0.586 0.000 1.197 40 R HN 0.573 nan 8.270 nan 0.000 0.481 41 Q N 1.732 121.518 119.800 -0.023 0.000 2.558 41 Q HA 0.395 4.730 4.340 -0.008 0.000 0.252 41 Q C -2.497 173.493 176.000 -0.017 0.000 1.015 41 Q CA -2.137 53.696 55.803 0.050 0.000 0.720 41 Q CB 1.992 30.829 28.738 0.164 0.000 1.215 41 Q HN 0.459 nan 8.270 nan 0.000 0.500 42 P HA 0.069 nan 4.420 nan 0.000 0.272 42 P C -0.478 176.841 177.300 0.031 0.000 1.230 42 P CA -0.104 62.995 63.100 -0.002 0.000 0.788 42 P CB 0.977 32.685 31.700 0.014 0.000 0.949 47 L N 0.507 121.787 121.223 0.095 0.000 2.322 47 L HA 0.734 5.069 4.340 -0.008 0.000 0.279 47 L C -0.119 176.846 176.870 0.159 0.000 1.036 47 L CA -0.598 54.324 54.840 0.136 0.000 0.807 47 L CB 1.991 44.142 42.059 0.154 0.000 1.226 47 L HN 0.681 nan 8.230 nan 0.000 0.433 48 E N 1.874 122.182 120.200 0.179 0.000 2.260 48 E HA 0.161 4.507 4.350 -0.008 0.000 0.266 48 E C -1.748 175.016 176.600 0.273 0.000 0.887 48 E CA -0.740 55.783 56.400 0.205 0.000 0.777 48 E CB 1.432 31.216 29.700 0.139 0.000 1.205 48 E HN 0.496 nan 8.360 nan 0.000 0.414 49 W N 6.616 128.003 121.300 0.145 0.000 2.272 49 W HA 0.281 4.940 4.660 -0.002 0.000 0.318 49 W C -0.525 176.113 176.519 0.197 0.000 1.255 49 W CA -0.207 57.240 57.345 0.170 0.000 1.200 49 W CB 0.659 30.232 29.460 0.188 0.000 1.170 49 W HN 0.662 nan 8.180 nan 0.000 0.549 50 L N 4.330 125.233 121.223 -0.533 0.000 2.435 50 L HA 0.569 4.904 4.340 -0.008 0.000 0.195 50 L C 0.832 177.176 176.870 -0.877 0.000 1.072 50 L CA 0.315 54.882 54.840 -0.455 0.000 0.833 50 L CB -0.595 41.404 42.059 -0.099 0.000 1.081 50 L HN 0.540 nan 8.230 nan 0.000 0.485 51 A N -1.587 120.634 122.820 -0.999 0.000 2.586 51 A HA 0.669 4.984 4.320 -0.008 0.000 0.291 51 A C -1.903 175.602 177.584 -0.131 0.000 1.062 51 A CA -0.324 51.338 52.037 -0.625 0.000 0.666 51 A CB 1.232 20.047 19.000 -0.310 0.000 1.281 51 A HN 0.255 nan 8.150 nan 0.000 0.421 52 H N -0.936 118.159 119.070 0.041 0.000 3.038 52 H HA 0.740 5.293 4.556 -0.007 0.000 0.362 52 H C -1.668 173.816 175.328 0.260 0.000 1.167 52 H CA -0.248 55.971 56.048 0.285 0.000 1.197 52 H CB 1.488 31.632 29.762 0.637 0.000 1.840 52 H HN 0.839 nan 8.280 nan 0.000 0.540 53 I N 3.425 124.107 120.570 0.187 0.000 2.769 53 I HA 0.353 4.518 4.170 -0.008 0.000 0.298 53 I C -1.424 174.805 176.117 0.185 0.000 1.128 53 I CA -0.659 60.810 61.300 0.281 0.000 1.031 53 I CB 1.278 39.378 38.000 0.166 0.000 1.235 53 I HN 0.581 nan 8.210 nan 0.000 0.423 54 W N 5.755 127.160 121.300 0.174 0.000 2.576 54 W HA 0.335 4.987 4.660 -0.013 0.000 0.360 54 W C 0.903 177.468 176.519 0.078 0.000 1.109 54 W CA -0.253 57.184 57.345 0.154 0.000 1.237 54 W CB 0.403 29.907 29.460 0.074 0.000 1.369 54 W HN 0.571 nan 8.180 nan 0.000 0.609 55 W N 0.973 122.452 121.300 0.298 0.000 2.313 55 W HA -0.230 4.424 4.660 -0.010 0.000 0.293 55 W C 0.583 177.221 176.519 0.199 0.000 1.216 55 W CA 1.809 59.276 57.345 0.204 0.000 1.223 55 W CB -1.259 28.306 29.460 0.174 0.000 1.138 55 W HN 0.403 nan 8.180 nan 0.000 0.535 56 D N -0.440 119.521 120.400 -0.732 0.000 2.358 56 D HA 0.032 4.667 4.640 -0.008 0.000 0.224 56 D C 0.304 176.440 176.300 -0.274 0.000 1.123 56 D CA 0.474 54.053 54.000 -0.701 0.000 0.833 56 D CB -0.728 39.276 40.800 -1.327 0.000 0.946 56 D HN 0.052 nan 8.370 nan 0.000 0.505 57 D N -0.526 119.827 120.400 -0.078 0.000 3.006 57 D HA -0.195 4.440 4.640 -0.008 0.000 0.205 57 D C -0.725 175.590 176.300 0.025 0.000 1.075 57 D CA 0.832 54.843 54.000 0.018 0.000 1.000 57 D CB -1.177 39.628 40.800 0.008 0.000 1.097 57 D HN 0.379 nan 8.370 nan 0.000 0.426 58 D N 0.739 121.140 120.400 0.003 0.000 2.458 58 D HA 0.224 4.859 4.640 -0.008 0.000 0.243 58 D C -0.083 176.310 176.300 0.154 0.000 1.146 58 D CA 0.674 54.663 54.000 -0.018 0.000 0.877 58 D CB 0.470 41.195 40.800 -0.125 0.000 1.176 58 D HN 0.184 nan 8.370 nan 0.000 0.461 59 K N 2.843 123.201 120.400 -0.071 0.000 2.378 59 K HA 0.419 4.734 4.320 -0.008 0.000 0.252 59 K C -1.143 175.258 176.600 -0.330 0.000 0.931 59 K CA -0.787 55.480 56.287 -0.034 0.000 0.794 59 K CB 1.788 34.282 32.500 -0.010 0.000 1.181 59 K HN 0.377 nan 8.250 nan 0.000 0.425 60 Y N 0.884 121.219 120.300 0.058 0.000 2.477 60 Y HA 0.434 4.981 4.550 -0.005 0.000 0.347 60 Y C -0.897 174.977 175.900 -0.043 0.000 0.981 60 Y CA -0.805 57.416 58.100 0.203 0.000 1.033 60 Y CB 1.688 40.424 38.460 0.460 0.000 1.245 60 Y HN 0.440 nan 8.280 nan 0.000 0.455 61 Y N 0.403 120.953 120.300 0.416 0.000 2.545 61 Y HA 0.267 4.813 4.550 -0.007 0.000 0.348 61 Y C -0.181 175.864 175.900 0.241 0.000 1.002 61 Y CA -1.491 56.691 58.100 0.136 0.000 1.039 61 Y CB 1.512 40.021 38.460 0.081 0.000 1.271 61 Y HN 0.530 nan 8.280 nan 0.000 0.467 62 N N 3.575 122.390 118.700 0.193 0.000 2.438 62 N HA 0.069 4.805 4.740 -0.008 0.000 0.267 62 N C -2.055 173.617 175.510 0.269 0.000 1.222 62 N CA -1.360 51.897 53.050 0.345 0.000 0.930 62 N CB 1.215 39.826 38.487 0.207 0.000 1.083 62 N HN 0.346 nan 8.380 nan 0.000 0.476 63 P HA -0.074 nan 4.420 nan 0.000 0.216 63 P C 0.857 178.226 177.300 0.116 0.000 1.150 63 P CA 1.204 64.408 63.100 0.173 0.000 0.843 63 P CB 0.285 32.082 31.700 0.161 0.000 0.787 64 S N -1.238 114.535 115.700 0.122 0.000 2.481 64 S HA 0.044 4.509 4.470 -0.008 0.000 0.231 64 S C 1.483 176.124 174.600 0.069 0.000 0.996 64 S CA 0.796 59.048 58.200 0.087 0.000 0.942 64 S CB -0.564 62.691 63.200 0.092 0.000 0.768 64 S HN 0.163 nan 8.310 nan 0.000 0.520 65 L N 0.225 121.495 121.223 0.078 0.000 2.731 65 L HA 0.283 4.618 4.340 -0.008 0.000 0.240 65 L C 1.924 178.804 176.870 0.015 0.000 1.120 65 L CA -0.023 54.849 54.840 0.053 0.000 0.913 65 L CB -0.061 42.039 42.059 0.068 0.000 1.213 65 L HN 0.062 nan 8.230 nan 0.000 0.515 66 K N 1.753 122.155 120.400 0.004 0.000 2.089 66 K HA -0.242 4.073 4.320 -0.008 0.000 0.210 66 K C 2.192 178.688 176.600 -0.173 0.000 1.048 66 K CA 2.381 58.593 56.287 -0.126 0.000 0.926 66 K CB -0.432 32.002 32.500 -0.110 0.000 0.714 66 K HN 0.332 nan 8.250 nan 0.000 0.448 67 S N -0.329 115.316 115.700 -0.092 0.000 2.442 67 S HA -0.119 4.346 4.470 -0.008 0.000 0.236 67 S C 1.738 176.289 174.600 -0.082 0.000 1.007 67 S CA 0.932 59.080 58.200 -0.087 0.000 0.965 67 S CB -0.277 62.894 63.200 -0.048 0.000 0.773 67 S HN 0.404 nan 8.310 nan 0.000 0.504 68 R N -0.001 120.459 120.500 -0.066 0.000 2.362 68 R HA 0.431 4.767 4.340 -0.008 0.000 0.227 68 R C -0.306 175.960 176.300 -0.057 0.000 0.905 68 R CA -0.012 56.057 56.100 -0.051 0.000 1.067 68 R CB 0.168 30.454 30.300 -0.024 0.000 1.078 68 R HN 0.386 nan 8.270 nan 0.000 0.516 69 L N 0.640 121.815 121.223 -0.080 0.000 2.334 69 L HA 0.470 4.805 4.340 -0.008 0.000 0.276 69 L C -0.417 176.436 176.870 -0.028 0.000 1.014 69 L CA -0.550 54.279 54.840 -0.018 0.000 0.815 69 L CB 2.257 44.386 42.059 0.116 0.000 1.268 69 L HN -0.151 nan 8.230 nan 0.000 0.428 70 T N 3.267 117.881 114.554 0.100 0.000 3.011 70 T HA 0.479 4.824 4.350 -0.008 0.000 0.303 70 T C -0.703 174.132 174.700 0.225 0.000 0.997 70 T CA -0.288 61.922 62.100 0.182 0.000 1.007 70 T CB 1.844 70.748 68.868 0.060 0.000 1.017 70 T HN 0.381 nan 8.240 nan 0.000 0.443 71 I N 3.305 124.070 120.570 0.325 0.000 2.460 71 I HA 0.756 4.921 4.170 -0.008 0.000 0.298 71 I C -0.197 176.051 176.117 0.219 0.000 0.989 71 I CA -0.095 61.324 61.300 0.199 0.000 1.173 71 I CB 1.178 39.233 38.000 0.091 0.000 1.338 71 I HN 0.847 nan 8.210 nan 0.000 0.456 72 S N 5.799 121.658 115.700 0.264 0.000 2.656 72 S HA 0.667 5.132 4.470 -0.008 0.000 0.273 72 S C -1.322 173.472 174.600 0.323 0.000 1.168 72 S CA -0.993 57.378 58.200 0.285 0.000 0.817 72 S CB 2.016 65.386 63.200 0.283 0.000 1.146 72 S HN 0.719 nan 8.310 nan 0.000 0.475 73 K N -0.289 120.285 120.400 0.290 0.000 2.482 73 K HA 0.706 5.021 4.320 -0.008 0.000 0.257 73 K C -2.065 174.707 176.600 0.285 0.000 0.969 73 K CA -0.737 55.677 56.287 0.211 0.000 0.842 73 K CB 2.032 34.630 32.500 0.162 0.000 1.359 73 K HN 0.485 nan 8.250 nan 0.000 0.441 74 D N 1.660 122.197 120.400 0.228 0.000 2.389 74 D HA 0.183 4.818 4.640 -0.008 0.000 0.256 74 D C -0.073 176.286 176.300 0.098 0.000 1.239 74 D CA -0.394 53.731 54.000 0.208 0.000 0.925 74 D CB 1.745 42.734 40.800 0.316 0.000 1.145 74 D HN 0.618 nan 8.370 nan 0.000 0.542 75 T N 0.660 115.280 114.554 0.109 0.000 2.833 75 T HA -0.152 4.193 4.350 -0.008 0.000 0.269 75 T C 1.854 176.576 174.700 0.038 0.000 1.054 75 T CA 1.526 63.685 62.100 0.099 0.000 1.135 75 T CB 0.123 69.074 68.868 0.139 0.000 0.869 75 T HN 0.385 nan 8.240 nan 0.000 0.466 76 S N 1.196 116.920 115.700 0.039 0.000 2.359 76 S HA -0.145 4.320 4.470 -0.008 0.000 0.224 76 S C 2.103 176.686 174.600 -0.029 0.000 1.035 76 S CA 0.882 59.089 58.200 0.012 0.000 1.018 76 S CB -0.171 63.044 63.200 0.026 0.000 0.876 76 S HN 0.261 nan 8.310 nan 0.000 0.448 77 R N 1.137 121.624 120.500 -0.023 0.000 2.280 77 R HA 0.138 4.473 4.340 -0.008 0.000 0.207 77 R C 0.496 176.670 176.300 -0.210 0.000 1.043 77 R CA 0.425 56.486 56.100 -0.065 0.000 1.006 77 R CB -1.366 28.946 30.300 0.020 0.000 0.885 77 R HN 0.532 nan 8.270 nan 0.000 0.467 78 N N 1.557 120.111 118.700 -0.244 0.000 2.727 78 N HA -0.182 4.554 4.740 -0.008 0.000 0.251 78 N C -1.158 173.755 175.510 -0.994 0.000 1.040 78 N CA 0.781 53.499 53.050 -0.553 0.000 0.712 78 N CB -0.711 37.396 38.487 -0.632 0.000 0.912 78 N HN 0.420 nan 8.380 nan 0.000 0.545 79 Q N -1.147 118.348 119.800 -0.508 0.000 2.421 79 Q HA 0.729 5.064 4.340 -0.008 0.000 0.280 79 Q C -0.894 174.827 176.000 -0.464 0.000 1.085 79 Q CA -0.928 54.559 55.803 -0.528 0.000 0.807 79 Q CB 2.526 30.955 28.738 -0.516 0.000 1.405 79 Q HN 0.042 nan 8.270 nan 0.000 0.419 80 V N 1.655 121.315 119.914 -0.423 0.000 2.769 80 V HA 0.610 4.725 4.120 -0.008 0.000 0.312 80 V C -1.332 174.513 176.094 -0.415 0.000 1.061 80 V CA -0.611 61.505 62.300 -0.307 0.000 0.931 80 V CB 1.406 33.273 31.823 0.073 0.000 1.010 80 V HN 0.555 nan 8.190 nan 0.000 0.433 81 F N 4.105 124.225 119.950 0.284 0.000 2.551 81 F HA 0.776 5.299 4.527 -0.007 0.000 0.316 81 F C -0.465 175.363 175.800 0.047 0.000 1.089 81 F CA -0.865 57.232 58.000 0.162 0.000 0.915 81 F CB 1.823 40.864 39.000 0.069 0.000 1.186 81 F HN 0.268 nan 8.300 nan 0.000 0.456 82 L N 3.710 124.887 121.223 -0.077 0.000 2.385 82 L HA 0.623 4.958 4.340 -0.008 0.000 0.273 82 L C -1.315 175.401 176.870 -0.257 0.000 0.990 82 L CA -0.605 54.032 54.840 -0.338 0.000 0.821 82 L CB 1.456 42.873 42.059 -1.070 0.000 1.279 82 L HN 0.388 nan 8.230 nan 0.000 0.412 83 K N 6.517 126.832 120.400 -0.141 0.000 2.244 83 K HA 0.588 4.904 4.320 -0.008 0.000 0.260 83 K C -1.151 175.376 176.600 -0.121 0.000 0.951 83 K CA -0.297 55.916 56.287 -0.123 0.000 0.826 83 K CB 2.143 34.604 32.500 -0.065 0.000 1.108 83 K HN 0.589 nan 8.250 nan 0.000 0.433 84 I N 2.602 123.090 120.570 -0.137 0.000 2.411 84 I HA 0.129 4.294 4.170 -0.008 0.000 0.284 84 I C 0.593 176.665 176.117 -0.075 0.000 1.012 84 I CA -0.781 60.462 61.300 -0.096 0.000 1.119 84 I CB 1.894 39.834 38.000 -0.100 0.000 1.261 84 I HN 0.566 nan 8.210 nan 0.000 0.448 85 T N 0.815 115.336 114.554 -0.056 0.000 2.849 85 T HA 0.275 4.620 4.350 -0.008 0.000 0.284 85 T C 0.635 175.314 174.700 -0.034 0.000 1.004 85 T CA -0.555 61.517 62.100 -0.047 0.000 1.021 85 T CB 1.307 70.149 68.868 -0.044 0.000 1.013 85 T HN 0.611 nan 8.240 nan 0.000 0.527 86 S N -0.241 115.441 115.700 -0.030 0.000 3.608 86 S HA -0.115 4.351 4.470 -0.008 0.000 0.382 86 S C 0.522 175.114 174.600 -0.013 0.000 0.945 86 S CA 0.299 58.486 58.200 -0.021 0.000 1.256 86 S CB -2.672 60.517 63.200 -0.018 0.000 0.913 86 S HN 1.537 nan 8.310 nan 0.000 0.518 87 V N -0.582 119.323 119.914 -0.015 0.000 2.963 87 V HA 0.673 4.788 4.120 -0.008 0.000 0.306 87 V C 0.426 176.524 176.094 0.006 0.000 1.077 87 V CA 0.003 62.302 62.300 -0.001 0.000 1.124 87 V CB 1.052 32.872 31.823 -0.005 0.000 0.987 87 V HN 0.599 nan 8.190 nan 0.000 0.487 88 D N 0.669 121.081 120.400 0.020 0.000 2.732 88 D HA 0.331 4.966 4.640 -0.008 0.000 0.292 88 D C 0.988 177.307 176.300 0.032 0.000 1.135 88 D CA 0.113 54.123 54.000 0.017 0.000 1.071 88 D CB 0.830 41.637 40.800 0.012 0.000 1.457 88 D HN 0.623 nan 8.370 nan 0.000 0.547 89 T N -2.971 111.597 114.554 0.023 0.000 2.803 89 T HA -0.095 4.251 4.350 -0.008 0.000 0.269 89 T C 1.879 176.609 174.700 0.050 0.000 1.052 89 T CA 1.455 63.575 62.100 0.033 0.000 1.136 89 T CB -0.775 68.099 68.868 0.010 0.000 0.864 89 T HN 0.575 nan 8.240 nan 0.000 0.467 90 A N 1.768 124.615 122.820 0.045 0.000 2.172 90 A HA -0.029 4.286 4.320 -0.008 0.000 0.216 90 A C 1.945 179.574 177.584 0.075 0.000 1.154 90 A CA 1.230 53.298 52.037 0.053 0.000 0.701 90 A CB -0.466 18.559 19.000 0.043 0.000 0.789 90 A HN 0.511 nan 8.150 nan 0.000 0.465 91 D N -0.136 120.321 120.400 0.096 0.000 2.340 91 D HA 0.012 4.647 4.640 -0.008 0.000 0.220 91 D C 0.017 176.444 176.300 0.210 0.000 1.039 91 D CA 0.441 54.538 54.000 0.161 0.000 0.866 91 D CB -0.148 40.741 40.800 0.148 0.000 0.913 91 D HN 0.209 nan 8.370 nan 0.000 0.523 92 T N 1.577 116.219 114.554 0.147 0.000 2.829 92 T HA 0.401 4.747 4.350 -0.008 0.000 0.293 92 T C 0.250 175.021 174.700 0.118 0.000 0.970 92 T CA 0.072 62.266 62.100 0.155 0.000 1.168 92 T CB 0.804 69.751 68.868 0.132 0.000 0.911 92 T HN 0.155 nan 8.240 nan 0.000 0.535 93 A N 3.281 126.179 122.820 0.130 0.000 2.522 93 A HA 0.617 4.932 4.320 -0.008 0.000 0.291 93 A C -0.335 177.239 177.584 -0.017 0.000 1.039 93 A CA -1.029 50.989 52.037 -0.031 0.000 0.643 93 A CB 0.797 19.621 19.000 -0.293 0.000 1.310 93 A HN 0.547 nan 8.150 nan 0.000 0.436 94 T N 1.312 115.797 114.554 -0.115 0.000 2.806 94 T HA 0.570 4.916 4.350 -0.008 0.000 0.290 94 T C -1.224 173.277 174.700 -0.331 0.000 0.966 94 T CA 0.603 62.607 62.100 -0.160 0.000 1.060 94 T CB -0.004 68.726 68.868 -0.230 0.000 0.927 94 T HN 0.331 nan 8.240 nan 0.000 0.485 95 Y N 2.116 122.324 120.300 -0.154 0.000 2.335 95 Y HA 0.488 5.033 4.550 -0.008 0.000 0.338 95 Y C -0.435 175.454 175.900 -0.017 0.000 0.977 95 Y CA -0.932 57.188 58.100 0.034 0.000 1.114 95 Y CB 0.960 39.505 38.460 0.143 0.000 1.182 95 Y HN 0.578 nan 8.280 nan 0.000 0.463 96 Y N 1.794 122.321 120.300 0.379 0.000 2.468 96 Y HA 0.567 5.113 4.550 -0.007 0.000 0.342 96 Y C 0.166 176.039 175.900 -0.044 0.000 1.021 96 Y CA -1.362 56.875 58.100 0.228 0.000 1.079 96 Y CB 1.342 39.986 38.460 0.306 0.000 1.226 96 Y HN 0.697 nan 8.280 nan 0.000 0.460 97 c N 0.657 119.126 118.600 -0.219 0.000 2.397 97 c HA 1.031 5.596 4.570 -0.008 0.000 0.343 97 c C -0.145 173.654 174.090 -0.485 0.000 1.188 97 c CA -0.807 55.082 56.329 -0.734 0.000 1.992 97 c CB 0.413 42.185 42.510 -1.229 0.000 2.358 97 c HN 1.043 nan 8.230 nan 0.000 0.518 98 A N 2.291 124.722 122.820 -0.648 0.000 2.574 98 A HA 0.840 5.155 4.320 -0.008 0.000 0.297 98 A C -0.870 176.508 177.584 -0.344 0.000 1.062 98 A CA -0.611 51.031 52.037 -0.659 0.000 0.686 98 A CB 1.289 19.334 19.000 -1.592 0.000 1.285 98 A HN 1.062 nan 8.150 nan 0.000 0.403 99 R N 0.720 121.101 120.500 -0.197 0.000 2.598 99 R HA 0.763 5.098 4.340 -0.008 0.000 0.279 99 R C -0.653 175.546 176.300 -0.168 0.000 0.984 99 R CA -0.513 55.429 56.100 -0.264 0.000 0.999 99 R CB 1.149 31.150 30.300 -0.499 0.000 1.114 99 R HN 0.857 nan 8.270 nan 0.000 0.493 100 R N 0.166 120.477 120.500 -0.316 0.000 2.808 100 R HA 0.395 4.731 4.340 -0.008 0.000 0.272 100 R C -1.100 174.940 176.300 -0.432 0.000 0.995 100 R CA -0.835 55.015 56.100 -0.416 0.000 0.917 100 R CB 2.410 32.404 30.300 -0.511 0.000 1.217 100 R HN 0.789 nan 8.270 nan 0.000 0.471 101 T N -3.011 111.290 114.554 -0.422 0.000 2.903 101 T HA 0.164 4.509 4.350 -0.008 0.000 0.299 101 T C 1.092 175.638 174.700 -0.257 0.000 1.093 101 T CA -0.472 61.435 62.100 -0.322 0.000 1.002 101 T CB 1.705 70.401 68.868 -0.287 0.000 1.127 101 T HN 0.691 nan 8.240 nan 0.000 0.488 102 T N -1.068 113.418 114.554 -0.113 0.000 2.881 102 T HA -0.113 4.232 4.350 -0.008 0.000 0.270 102 T C 1.757 176.394 174.700 -0.105 0.000 1.068 102 T CA 1.859 63.937 62.100 -0.036 0.000 1.131 102 T CB -1.142 67.763 68.868 0.061 0.000 0.871 102 T HN 0.943 nan 8.240 nan 0.000 0.479 103 T N -1.482 112.986 114.554 -0.143 0.000 3.086 103 T HA 0.644 4.989 4.350 -0.008 0.000 0.250 103 T C 0.692 175.276 174.700 -0.193 0.000 1.074 103 T CA -0.018 62.004 62.100 -0.130 0.000 0.988 103 T CB 0.123 68.933 68.868 -0.097 0.000 0.988 103 T HN 0.581 nan 8.240 nan 0.000 0.530 104 A N 1.346 123.943 122.820 -0.372 0.000 3.307 104 A HA 0.464 4.779 4.320 -0.008 0.000 0.289 104 A C -0.678 176.150 177.584 -1.260 0.000 1.138 104 A CA -0.635 50.939 52.037 -0.772 0.000 0.860 104 A CB 0.284 18.998 19.000 -0.478 0.000 1.318 104 A HN 0.157 nan 8.150 nan 0.000 0.551 105 D N 2.165 121.972 120.400 -0.989 0.000 2.563 105 D HA 0.500 5.135 4.640 -0.008 0.000 0.222 105 D C -0.787 175.223 176.300 -0.482 0.000 1.145 105 D CA 0.484 54.130 54.000 -0.589 0.000 1.001 105 D CB -0.538 40.099 40.800 -0.272 0.000 1.049 105 D HN 0.519 nan 8.370 nan 0.000 0.515 106 Y N -1.376 118.749 120.300 -0.291 0.000 2.687 106 Y HA 0.334 4.875 4.550 -0.015 0.000 0.338 106 Y C -1.263 174.457 175.900 -0.299 0.000 1.189 106 Y CA -1.575 56.344 58.100 -0.301 0.000 1.097 106 Y CB 0.213 38.588 38.460 -0.142 0.000 1.342 106 Y HN -0.203 nan 8.280 nan 0.000 0.461 107 F N 1.844 121.869 119.950 0.125 0.000 2.652 107 F HA 0.534 5.059 4.527 -0.003 0.000 0.352 107 F C 1.200 177.094 175.800 0.157 0.000 1.259 107 F CA -0.043 57.935 58.000 -0.036 0.000 1.249 107 F CB 0.419 39.268 39.000 -0.252 0.000 1.628 107 F HN 0.829 nan 8.300 nan 0.000 0.654 108 A N 1.582 124.567 122.820 0.275 0.000 1.930 108 A HA -0.040 4.275 4.320 -0.008 0.000 0.215 108 A C 0.063 177.581 177.584 -0.110 0.000 1.176 108 A CA 0.963 53.034 52.037 0.057 0.000 0.632 108 A CB -0.361 18.603 19.000 -0.059 0.000 0.819 108 A HN 0.421 nan 8.150 nan 0.000 0.445 109 Y N -1.766 118.632 120.300 0.163 0.000 2.328 109 Y HA 0.479 5.024 4.550 -0.008 0.000 0.336 109 Y C -0.839 175.108 175.900 0.079 0.000 0.960 109 Y CA -0.939 57.243 58.100 0.137 0.000 1.134 109 Y CB 0.924 39.380 38.460 -0.007 0.000 1.166 109 Y HN 0.298 nan 8.280 nan 0.000 0.464 110 W N 1.223 122.586 121.300 0.104 0.000 2.706 110 W HA 0.693 5.347 4.660 -0.011 0.000 0.346 110 W C 0.479 177.051 176.519 0.089 0.000 1.071 110 W CA -1.235 56.125 57.345 0.025 0.000 1.206 110 W CB 1.322 30.735 29.460 -0.077 0.000 1.413 110 W HN 0.682 nan 8.180 nan 0.000 0.542 111 G N 0.387 109.377 108.800 0.317 0.000 2.684 111 G HA2 0.096 4.051 3.960 -0.008 0.000 0.255 111 G HA3 0.096 4.051 3.960 -0.008 0.000 0.255 111 G C 0.287 175.412 174.900 0.375 0.000 1.219 111 G CA -0.396 44.876 45.100 0.285 0.000 0.901 111 G HN 0.634 nan 8.290 nan 0.000 0.548 112 Q N -0.400 119.559 119.800 0.266 0.000 2.378 112 Q HA 0.237 4.572 4.340 -0.008 0.000 0.205 112 Q C 1.228 177.376 176.000 0.247 0.000 0.954 112 Q CA 0.632 56.582 55.803 0.246 0.000 0.901 112 Q CB 0.101 28.927 28.738 0.147 0.000 0.981 112 Q HN 1.022 nan 8.270 nan 0.000 0.483 113 G N 0.608 109.504 108.800 0.160 0.000 2.712 113 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.686 113 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.686 113 G C -0.788 174.086 174.900 -0.044 0.000 1.181 113 G CA -0.325 44.665 45.100 -0.182 0.000 0.762 113 G HN 0.034 nan 8.290 nan 0.000 0.641 114 T N 0.757 115.305 114.554 -0.010 0.000 2.824 114 T HA 0.698 5.043 4.350 -0.008 0.000 0.282 114 T C 0.513 175.255 174.700 0.070 0.000 0.993 114 T CA 0.366 62.501 62.100 0.059 0.000 0.967 114 T CB 1.028 69.963 68.868 0.112 0.000 0.960 114 T HN 0.900 nan 8.240 nan 0.000 0.441 115 T N 5.366 119.952 114.554 0.052 0.000 2.832 115 T HA 0.513 4.859 4.350 -0.008 0.000 0.296 115 T C -0.529 174.233 174.700 0.103 0.000 0.968 115 T CA -0.332 61.811 62.100 0.072 0.000 1.107 115 T CB 0.524 69.414 68.868 0.037 0.000 0.916 115 T HN 0.492 nan 8.240 nan 0.000 0.517 116 L N 3.794 125.117 121.223 0.167 0.000 2.362 116 L HA 0.606 4.941 4.340 -0.008 0.000 0.275 116 L C -0.446 176.518 176.870 0.157 0.000 0.998 116 L CA -0.091 54.836 54.840 0.145 0.000 0.820 116 L CB 2.098 44.250 42.059 0.155 0.000 1.270 116 L HN 0.556 nan 8.230 nan 0.000 0.415 117 T N 4.341 118.977 114.554 0.136 0.000 2.792 117 T HA 0.579 4.924 4.350 -0.008 0.000 0.280 117 T C -0.764 174.035 174.700 0.165 0.000 0.990 117 T CA -0.387 61.818 62.100 0.175 0.000 0.960 117 T CB 1.432 70.427 68.868 0.213 0.000 0.939 117 T HN 0.336 nan 8.240 nan 0.000 0.439 118 V N 3.245 123.246 119.914 0.145 0.000 2.347 118 V HA 0.780 4.896 4.120 -0.008 0.000 0.280 118 V C 0.068 176.216 176.094 0.090 0.000 1.021 118 V CA -0.375 61.986 62.300 0.102 0.000 0.847 118 V CB 1.263 33.129 31.823 0.071 0.000 0.990 118 V HN 0.934 nan 8.190 nan 0.000 0.444 119 S N 2.907 118.647 115.700 0.067 0.000 2.543 119 S HA 0.374 4.839 4.470 -0.008 0.000 0.274 119 S C 0.383 174.923 174.600 -0.100 0.000 1.149 119 S CA -0.326 57.858 58.200 -0.025 0.000 0.866 119 S CB 2.269 65.460 63.200 -0.016 0.000 1.111 119 S HN 0.555 nan 8.310 nan 0.000 0.457 120 S N 1.707 117.309 115.700 -0.164 0.000 2.575 120 S HA 0.385 4.850 4.470 -0.008 0.000 0.215 120 S C 0.772 175.215 174.600 -0.260 0.000 0.966 120 S CA 0.259 58.362 58.200 -0.160 0.000 0.911 120 S CB -0.064 63.065 63.200 -0.118 0.000 0.780 120 S HN 0.920 nan 8.310 nan 0.000 0.514 121 A N 2.191 124.708 122.820 -0.506 0.000 2.386 121 A HA 0.444 4.759 4.320 -0.008 0.000 0.248 121 A C 0.377 177.655 177.584 -0.510 0.000 1.082 121 A CA -0.092 51.541 52.037 -0.673 0.000 0.789 121 A CB 0.373 18.595 19.000 -1.296 0.000 1.025 121 A HN 0.096 nan 8.150 nan 0.000 0.490 122 K N 0.803 121.061 120.400 -0.235 0.000 2.123 122 K HA 0.395 4.710 4.320 -0.008 0.000 0.248 122 K C -0.048 176.666 176.600 0.190 0.000 0.969 122 K CA -0.407 55.877 56.287 -0.005 0.000 0.882 122 K CB 0.838 33.345 32.500 0.011 0.000 1.080 122 K HN 0.682 nan 8.250 nan 0.000 0.441 123 T N 2.144 116.876 114.554 0.297 0.000 2.866 123 T HA 0.095 4.440 4.350 -0.008 0.000 0.293 123 T C -0.134 174.728 174.700 0.269 0.000 1.005 123 T CA 0.579 62.894 62.100 0.358 0.000 1.162 123 T CB -0.031 68.979 68.868 0.238 0.000 0.968 123 T HN 0.370 nan 8.240 nan 0.000 0.530 124 T N 6.281 121.030 114.554 0.326 0.000 2.991 124 T HA 0.453 4.798 4.350 -0.008 0.000 0.303 124 T C -2.655 172.166 174.700 0.201 0.000 1.015 124 T CA -1.178 61.051 62.100 0.214 0.000 1.007 124 T CB 2.121 71.093 68.868 0.173 0.000 1.034 124 T HN 0.293 nan 8.240 nan 0.000 0.446 125 P HA 0.348 nan 4.420 nan 0.000 0.276 125 P C -2.735 174.559 177.300 -0.010 0.000 1.244 125 P CA -1.805 61.347 63.100 0.086 0.000 0.801 125 P CB -0.242 31.509 31.700 0.085 0.000 1.006 126 P HA 0.113 nan 4.420 nan 0.000 0.275 126 P C -0.502 176.732 177.300 -0.111 0.000 1.228 126 P CA -0.021 63.036 63.100 -0.072 0.000 0.786 126 P CB 0.518 32.105 31.700 -0.187 0.000 0.927 127 S N 0.858 116.462 115.700 -0.159 0.000 2.457 127 S HA 0.349 4.814 4.470 -0.008 0.000 0.289 127 S C -0.019 174.215 174.600 -0.610 0.000 1.163 127 S CA -0.571 57.396 58.200 -0.389 0.000 1.078 127 S CB 0.581 63.534 63.200 -0.411 0.000 0.987 127 S HN 0.197 nan 8.310 nan 0.000 0.482 128 V N 4.945 124.513 119.914 -0.576 0.000 2.357 128 V HA 0.434 4.549 4.120 -0.008 0.000 0.284 128 V C -1.299 174.567 176.094 -0.379 0.000 1.018 128 V CA -0.640 61.419 62.300 -0.402 0.000 0.841 128 V CB 0.414 32.108 31.823 -0.215 0.000 0.991 128 V HN 0.754 nan 8.190 nan 0.000 0.437 129 Y N 5.987 126.300 120.300 0.023 0.000 2.429 129 Y HA 0.587 5.132 4.550 -0.008 0.000 0.342 129 Y C -2.249 173.679 175.900 0.047 0.000 1.004 129 Y CA -3.248 54.872 58.100 0.034 0.000 1.075 129 Y CB 2.114 40.598 38.460 0.039 0.000 1.214 129 Y HN 0.408 nan 8.280 nan 0.000 0.455 130 P HA 0.267 nan 4.420 nan 0.000 0.279 130 P C -0.969 176.419 177.300 0.148 0.000 1.239 130 P CA -0.187 63.015 63.100 0.169 0.000 0.789 130 P CB 1.397 33.190 31.700 0.155 0.000 0.933 131 L N 2.438 123.739 121.223 0.131 0.000 2.301 131 L HA 0.611 4.946 4.340 -0.008 0.000 0.278 131 L C 0.382 177.262 176.870 0.016 0.000 1.022 131 L CA -0.646 54.242 54.840 0.081 0.000 0.854 131 L CB 1.178 43.292 42.059 0.091 0.000 1.226 131 L HN 0.371 nan 8.230 nan 0.000 0.429 132 A N 5.206 128.040 122.820 0.023 0.000 2.337 132 A HA 0.904 5.219 4.320 -0.008 0.000 0.329 132 A C -2.445 175.150 177.584 0.018 0.000 1.146 132 A CA -1.399 50.634 52.037 -0.007 0.000 0.800 132 A CB 0.903 19.981 19.000 0.130 0.000 1.220 132 A HN 0.413 nan 8.150 nan 0.000 0.472 133 P HA 0.307 nan 4.420 nan 0.000 0.275 133 P C 0.446 177.797 177.300 0.085 0.000 1.227 133 P CA 0.212 63.333 63.100 0.035 0.000 0.781 133 P CB 1.070 32.787 31.700 0.029 0.000 0.906 134 G N 1.005 109.840 108.800 0.059 0.000 2.588 134 G HA2 0.217 4.172 3.960 -0.008 0.000 0.278 134 G HA3 0.217 4.172 3.960 -0.008 0.000 0.278 134 G C 1.222 176.158 174.900 0.061 0.000 1.307 134 G CA 0.038 45.173 45.100 0.060 0.000 1.016 134 G HN 0.522 nan 8.290 nan 0.000 0.503 135 S N -0.646 115.084 115.700 0.050 0.000 2.383 135 S HA 0.150 4.615 4.470 -0.008 0.000 0.227 135 S C 1.564 176.186 174.600 0.036 0.000 1.026 135 S CA 0.996 59.223 58.200 0.044 0.000 0.981 135 S CB -0.465 62.755 63.200 0.034 0.000 0.818 135 S HN 1.097 nan 8.310 nan 0.000 0.472 142 M N 2.943 122.554 119.600 0.018 0.000 2.363 142 M HA 0.593 5.068 4.480 -0.008 0.000 0.343 142 M C -0.909 175.395 176.300 0.007 0.000 1.165 142 M CA -0.441 54.864 55.300 0.009 0.000 1.046 142 M CB 1.129 33.725 32.600 -0.005 0.000 1.648 142 M HN 0.298 nan 8.290 nan 0.000 0.452 143 V N 2.388 122.300 119.914 -0.003 0.000 2.417 143 V HA 0.435 4.550 4.120 -0.008 0.000 0.291 143 V C 0.057 176.077 176.094 -0.124 0.000 1.024 143 V CA -0.579 61.703 62.300 -0.030 0.000 0.861 143 V CB 1.759 33.605 31.823 0.040 0.000 0.985 143 V HN 0.866 nan 8.190 nan 0.000 0.436 144 T N 7.096 121.572 114.554 -0.129 0.000 2.749 144 T HA 0.691 5.036 4.350 -0.008 0.000 0.287 144 T C -0.222 174.337 174.700 -0.236 0.000 0.970 144 T CA -0.158 61.844 62.100 -0.164 0.000 0.980 144 T CB 0.593 69.414 68.868 -0.078 0.000 0.924 144 T HN 0.353 nan 8.240 nan 0.000 0.456 145 L N 1.826 122.848 121.223 -0.335 0.000 2.271 145 L HA 0.988 5.323 4.340 -0.008 0.000 0.265 145 L C 0.658 177.409 176.870 -0.198 0.000 1.013 145 L CA -1.057 53.570 54.840 -0.356 0.000 0.820 145 L CB 2.030 43.743 42.059 -0.576 0.000 1.352 145 L HN 0.792 nan 8.230 nan 0.000 0.443 146 G N -0.832 107.978 108.800 0.017 0.000 2.600 146 G HA2 0.568 4.523 3.960 -0.008 0.000 0.293 146 G HA3 0.568 4.523 3.960 -0.008 0.000 0.293 146 G C -1.817 173.343 174.900 0.434 0.000 1.408 146 G CA -0.480 44.786 45.100 0.277 0.000 0.782 146 G HN 0.872 nan 8.290 nan 0.000 0.482 147 c N -0.859 117.988 118.600 0.412 0.000 2.609 147 c HA 0.814 5.379 4.570 -0.008 0.000 0.313 147 c C -0.693 173.497 174.090 0.168 0.000 1.175 147 c CA -1.156 55.294 56.329 0.202 0.000 1.434 147 c CB 0.454 42.958 42.510 -0.011 0.000 2.005 147 c HN 0.916 nan 8.230 nan 0.000 0.471 148 L N 3.856 125.173 121.223 0.156 0.000 2.272 148 L HA 0.749 5.084 4.340 -0.008 0.000 0.289 148 L C -0.481 176.447 176.870 0.097 0.000 1.032 148 L CA -0.189 54.750 54.840 0.166 0.000 0.810 148 L CB 1.329 43.527 42.059 0.232 0.000 1.205 148 L HN 0.718 nan 8.230 nan 0.000 0.422 149 V N 5.857 125.829 119.914 0.096 0.000 2.293 149 V HA 0.450 4.565 4.120 -0.008 0.000 0.275 149 V C -0.085 176.111 176.094 0.171 0.000 1.021 149 V CA -0.649 61.682 62.300 0.052 0.000 0.815 149 V CB 0.860 32.692 31.823 0.015 0.000 1.025 149 V HN 0.771 nan 8.190 nan 0.000 0.448 150 K N 3.134 123.597 120.400 0.105 0.000 2.270 150 K HA 0.648 4.963 4.320 -0.008 0.000 0.255 150 K C 0.677 177.351 176.600 0.123 0.000 0.936 150 K CA 0.167 56.538 56.287 0.141 0.000 0.809 150 K CB 1.669 34.277 32.500 0.179 0.000 1.131 150 K HN 0.878 nan 8.250 nan 0.000 0.427 151 G N 3.225 112.073 108.800 0.080 0.000 2.212 151 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.255 151 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.255 151 G C -0.715 174.228 174.900 0.070 0.000 1.062 151 G CA 0.770 45.892 45.100 0.037 0.000 0.815 151 G HN 0.655 nan 8.290 nan 0.000 0.497 152 Y N -1.898 118.417 120.300 0.024 0.000 2.534 152 Y HA 0.883 5.428 4.550 -0.008 0.000 0.329 152 Y C -0.341 175.696 175.900 0.229 0.000 1.154 152 Y CA -2.935 55.133 58.100 -0.054 0.000 1.192 152 Y CB 1.407 39.613 38.460 -0.424 0.000 1.275 152 Y HN 0.448 nan 8.280 nan 0.000 0.491 153 F N 3.150 123.242 119.950 0.237 0.000 2.650 153 F HA 0.618 5.140 4.527 -0.008 0.000 0.310 153 F C -2.978 173.087 175.800 0.442 0.000 1.112 153 F CA -2.254 55.951 58.000 0.342 0.000 0.986 153 F CB 2.273 41.382 39.000 0.181 0.000 1.285 153 F HN 0.457 nan 8.300 nan 0.000 0.440 154 P HA 0.206 nan 4.420 nan 0.000 0.297 154 P C -0.933 176.298 177.300 -0.115 0.000 1.307 154 P CA -0.220 62.343 63.100 -0.895 0.000 0.773 154 P CB 0.932 32.100 31.700 -0.887 0.000 1.265 155 E N 0.205 120.200 120.200 -0.341 0.000 2.408 155 E HA 0.184 4.530 4.350 -0.008 0.000 0.259 155 E C -1.684 174.847 176.600 -0.116 0.000 1.110 155 E CA -0.773 55.505 56.400 -0.205 0.000 0.929 155 E CB -0.420 29.041 29.700 -0.398 0.000 0.971 155 E HN 0.456 nan 8.360 nan 0.000 0.438 156 P HA 0.316 nan 4.420 nan 0.000 0.288 156 P C -0.858 176.399 177.300 -0.072 0.000 1.297 156 P CA -0.605 62.456 63.100 -0.065 0.000 0.864 156 P CB 1.290 32.943 31.700 -0.079 0.000 1.237 157 V N -2.989 116.817 119.914 -0.179 0.000 2.960 157 V HA 0.874 4.989 4.120 -0.008 0.000 0.315 157 V C -0.147 175.855 176.094 -0.154 0.000 1.087 157 V CA -0.664 61.485 62.300 -0.251 0.000 0.982 157 V CB 1.174 32.673 31.823 -0.540 0.000 1.039 157 V HN 0.819 nan 8.190 nan 0.000 0.437 158 T N -0.003 114.468 114.554 -0.139 0.000 2.912 158 T HA 0.845 5.190 4.350 -0.008 0.000 0.288 158 T C -0.723 173.898 174.700 -0.132 0.000 1.030 158 T CA -0.740 61.295 62.100 -0.109 0.000 1.020 158 T CB 1.674 70.488 68.868 -0.089 0.000 1.056 158 T HN 0.983 nan 8.240 nan 0.000 0.480 159 V N 2.543 122.386 119.914 -0.119 0.000 2.638 159 V HA 0.754 4.869 4.120 -0.008 0.000 0.306 159 V C 0.300 176.293 176.094 -0.167 0.000 1.052 159 V CA -0.721 61.469 62.300 -0.183 0.000 0.885 159 V CB 1.809 33.532 31.823 -0.168 0.000 0.999 159 V HN 1.345 nan 8.190 nan 0.000 0.424 160 T N -0.113 114.293 114.554 -0.246 0.000 2.907 160 T HA 0.770 5.115 4.350 -0.008 0.000 0.290 160 T C -1.409 173.086 174.700 -0.342 0.000 1.066 160 T CA -0.732 61.271 62.100 -0.160 0.000 1.012 160 T CB 2.014 70.840 68.868 -0.070 0.000 1.184 160 T HN 0.457 nan 8.240 nan 0.000 0.522 161 W N 0.600 121.884 121.300 -0.027 0.000 2.656 161 W HA 0.536 5.191 4.660 -0.008 0.000 0.327 161 W C -0.082 176.430 176.519 -0.011 0.000 1.041 161 W CA -0.472 56.861 57.345 -0.020 0.000 1.229 161 W CB 1.016 30.459 29.460 -0.029 0.000 1.397 161 W HN 0.791 nan 8.180 nan 0.000 0.479 162 N N 1.871 120.696 118.700 0.208 0.000 2.716 162 N HA -0.250 4.485 4.740 -0.008 0.000 0.250 162 N C 0.244 175.798 175.510 0.072 0.000 1.033 162 N CA 1.734 54.861 53.050 0.129 0.000 0.727 162 N CB -1.598 36.974 38.487 0.143 0.000 0.950 162 N HN 0.545 nan 8.380 nan 0.000 0.541 163 S N -3.305 112.415 115.700 0.033 0.000 3.490 163 S HA -0.160 4.306 4.470 -0.008 0.000 0.301 163 S C 1.328 175.938 174.600 0.017 0.000 1.233 163 S CA 1.726 59.931 58.200 0.009 0.000 0.914 163 S CB -1.525 61.681 63.200 0.009 0.000 1.047 163 S HN 1.675 nan 8.310 nan 0.000 0.602 164 G N -0.284 108.540 108.800 0.041 0.000 2.194 164 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.236 164 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.236 164 G C 0.890 175.818 174.900 0.047 0.000 0.987 164 G CA 0.932 46.057 45.100 0.042 0.000 0.635 164 G HN 1.665 nan 8.290 nan 0.000 0.520 165 S N -1.063 114.668 115.700 0.052 0.000 2.481 165 S HA 0.381 4.846 4.470 -0.008 0.000 0.231 165 S C 0.930 175.559 174.600 0.049 0.000 0.996 165 S CA 1.196 59.422 58.200 0.044 0.000 0.942 165 S CB 0.291 63.516 63.200 0.041 0.000 0.768 165 S HN 1.135 nan 8.310 nan 0.000 0.520 166 L N 2.541 123.811 121.223 0.079 0.000 2.301 166 L HA 0.563 4.899 4.340 -0.008 0.000 0.278 166 L C 0.550 177.458 176.870 0.063 0.000 1.022 166 L CA 0.054 54.933 54.840 0.064 0.000 0.854 166 L CB 1.292 43.408 42.059 0.094 0.000 1.226 166 L HN 0.271 nan 8.230 nan 0.000 0.429 167 S N -0.044 115.663 115.700 0.012 0.000 2.619 167 S HA 0.264 4.729 4.470 -0.008 0.000 0.238 167 S C 0.705 175.269 174.600 -0.059 0.000 1.068 167 S CA -0.211 57.988 58.200 -0.002 0.000 0.926 167 S CB 0.047 63.249 63.200 0.002 0.000 0.864 167 S HN 0.464 nan 8.310 nan 0.000 0.493 168 S N 1.516 117.175 115.700 -0.069 0.000 2.564 168 S HA 0.527 4.992 4.470 -0.008 0.000 0.278 168 S C 1.170 175.678 174.600 -0.153 0.000 1.333 168 S CA 0.383 58.525 58.200 -0.097 0.000 1.048 168 S CB 0.604 63.762 63.200 -0.069 0.000 0.900 168 S HN 1.223 nan 8.310 nan 0.000 0.505 169 G N 1.454 110.137 108.800 -0.196 0.000 2.160 169 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.251 169 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.251 169 G C -0.065 174.616 174.900 -0.366 0.000 1.008 169 G CA 0.016 44.964 45.100 -0.254 0.000 0.724 169 G HN 0.670 nan 8.290 nan 0.000 0.514 170 V N 2.052 121.734 119.914 -0.385 0.000 2.427 170 V HA 0.574 4.689 4.120 -0.008 0.000 0.286 170 V C 0.002 175.803 176.094 -0.488 0.000 1.034 170 V CA -0.853 61.236 62.300 -0.351 0.000 0.893 170 V CB 1.578 33.313 31.823 -0.146 0.000 0.982 170 V HN 0.364 nan 8.190 nan 0.000 0.452 171 H N 2.251 121.232 119.070 -0.149 0.000 2.727 171 H HA 0.419 4.971 4.556 -0.008 0.000 0.330 171 H C -0.550 174.553 175.328 -0.374 0.000 0.986 171 H CA -0.414 55.440 56.048 -0.323 0.000 1.251 171 H CB 2.009 31.493 29.762 -0.465 0.000 1.493 171 H HN 0.520 nan 8.280 nan 0.000 0.515 172 T N 4.973 119.395 114.554 -0.220 0.000 2.772 172 T HA 0.311 4.656 4.350 -0.008 0.000 0.288 172 T C 0.217 174.781 174.700 -0.226 0.000 0.994 172 T CA -0.515 61.512 62.100 -0.122 0.000 0.951 172 T CB 0.160 69.038 68.868 0.016 0.000 0.933 172 T HN 0.187 nan 8.240 nan 0.000 0.447 173 F N 3.691 123.709 119.950 0.115 0.000 2.375 173 F HA 0.408 4.930 4.527 -0.008 0.000 0.333 173 F C -1.643 174.209 175.800 0.085 0.000 1.104 173 F CA -2.371 55.682 58.000 0.089 0.000 1.149 173 F CB 0.144 39.192 39.000 0.080 0.000 1.190 173 F HN 0.335 nan 8.300 nan 0.000 0.533 174 P HA 0.143 nan 4.420 nan 0.000 0.269 174 P C -0.895 176.525 177.300 0.200 0.000 1.215 174 P CA -0.338 62.868 63.100 0.176 0.000 0.780 174 P CB 0.445 32.232 31.700 0.145 0.000 0.898 175 A N 2.015 124.946 122.820 0.185 0.000 2.386 175 A HA 0.485 4.800 4.320 -0.008 0.000 0.248 175 A C 0.209 177.925 177.584 0.219 0.000 1.082 175 A CA -0.124 52.048 52.037 0.225 0.000 0.789 175 A CB -0.158 18.987 19.000 0.243 0.000 1.025 175 A HN 0.465 nan 8.150 nan 0.000 0.490 176 V N 0.054 120.082 119.914 0.191 0.000 3.074 176 V HA 0.762 4.877 4.120 -0.008 0.000 0.314 176 V C -0.390 175.737 176.094 0.056 0.000 1.117 176 V CA -1.048 61.327 62.300 0.126 0.000 1.014 176 V CB 1.480 33.343 31.823 0.067 0.000 1.057 176 V HN 0.746 nan 8.190 nan 0.000 0.438 177 L N 2.453 123.650 121.223 -0.042 0.000 2.307 177 L HA 0.636 4.971 4.340 -0.008 0.000 0.282 177 L C -0.127 176.672 176.870 -0.119 0.000 1.051 177 L CA -0.059 54.666 54.840 -0.192 0.000 0.804 177 L CB 1.434 43.343 42.059 -0.250 0.000 1.197 177 L HN 0.898 nan 8.230 nan 0.000 0.431 178 Q N 2.547 122.266 119.800 -0.135 0.000 2.275 178 Q HA 0.212 4.548 4.340 -0.008 0.000 0.266 178 Q C -0.584 175.356 176.000 -0.100 0.000 1.002 178 Q CA -0.389 55.362 55.803 -0.087 0.000 0.761 178 Q CB 1.699 30.407 28.738 -0.050 0.000 1.255 178 Q HN 0.670 nan 8.270 nan 0.000 0.446 179 S N 4.178 119.824 115.700 -0.091 0.000 3.631 179 S HA -0.173 4.292 4.470 -0.008 0.000 0.366 179 S C -0.256 174.265 174.600 -0.132 0.000 0.993 179 S CA 1.276 59.420 58.200 -0.092 0.000 1.167 179 S CB -1.021 62.140 63.200 -0.066 0.000 0.909 179 S HN 1.019 nan 8.310 nan 0.000 0.478 180 D N -2.021 118.275 120.400 -0.173 0.000 2.946 180 D HA -0.188 4.447 4.640 -0.008 0.000 0.202 180 D C -0.087 176.036 176.300 -0.295 0.000 1.068 180 D CA 1.809 55.664 54.000 -0.241 0.000 1.011 180 D CB -0.956 39.699 40.800 -0.242 0.000 1.105 180 D HN 0.644 nan 8.370 nan 0.000 0.425 181 L N -0.145 120.929 121.223 -0.248 0.000 2.342 181 L HA 0.513 4.848 4.340 -0.008 0.000 0.271 181 L C 0.104 176.775 176.870 -0.332 0.000 1.008 181 L CA -1.087 53.628 54.840 -0.208 0.000 0.818 181 L CB 1.165 43.166 42.059 -0.096 0.000 1.296 181 L HN -0.192 nan 8.230 nan 0.000 0.427 182 Y N 0.093 120.179 120.300 -0.357 0.000 2.307 182 Y HA 0.477 5.022 4.550 -0.008 0.000 0.324 182 Y C 0.408 175.990 175.900 -0.530 0.000 1.238 182 Y CA -0.158 57.616 58.100 -0.543 0.000 1.280 182 Y CB 1.786 39.651 38.460 -0.992 0.000 1.248 182 Y HN 0.405 nan 8.280 nan 0.000 0.508 183 T N 4.083 118.623 114.554 -0.023 0.000 2.933 183 T HA 0.664 5.009 4.350 -0.008 0.000 0.305 183 T C -1.523 173.303 174.700 0.210 0.000 1.092 183 T CA -0.729 61.443 62.100 0.119 0.000 1.008 183 T CB 1.251 70.169 68.868 0.083 0.000 1.102 183 T HN 0.491 nan 8.240 nan 0.000 0.469 184 L N -0.455 120.931 121.223 0.272 0.000 2.479 184 L HA 1.022 5.357 4.340 -0.008 0.000 0.255 184 L C -0.754 176.249 176.870 0.222 0.000 1.026 184 L CA -0.702 54.285 54.840 0.244 0.000 0.842 184 L CB 1.770 43.990 42.059 0.268 0.000 1.444 184 L HN 0.506 nan 8.230 nan 0.000 0.409 185 S N -0.230 115.629 115.700 0.264 0.000 2.599 185 S HA 0.835 5.300 4.470 -0.008 0.000 0.294 185 S C -1.077 173.768 174.600 0.408 0.000 1.094 185 S CA -0.621 57.747 58.200 0.281 0.000 0.931 185 S CB 1.810 65.145 63.200 0.225 0.000 1.093 185 S HN 0.876 nan 8.310 nan 0.000 0.488 186 S N 1.390 117.312 115.700 0.371 0.000 2.521 186 S HA 0.725 5.190 4.470 -0.008 0.000 0.295 186 S C -0.639 174.245 174.600 0.474 0.000 1.098 186 S CA -0.583 57.869 58.200 0.419 0.000 0.999 186 S CB 0.868 64.322 63.200 0.424 0.000 1.034 186 S HN 0.795 nan 8.310 nan 0.000 0.483 187 S N 2.862 118.765 115.700 0.338 0.000 2.578 187 S HA 0.853 5.318 4.470 -0.008 0.000 0.301 187 S C -0.827 173.660 174.600 -0.188 0.000 1.091 187 S CA -0.708 57.573 58.200 0.136 0.000 1.032 187 S CB 1.599 64.922 63.200 0.205 0.000 1.064 187 S HN 0.921 nan 8.310 nan 0.000 0.508 188 V N 1.590 121.201 119.914 -0.504 0.000 2.760 188 V HA 0.698 4.813 4.120 -0.008 0.000 0.309 188 V C -1.101 174.724 176.094 -0.448 0.000 1.077 188 V CA -0.149 61.740 62.300 -0.685 0.000 0.910 188 V CB 2.273 33.256 31.823 -1.399 0.000 1.008 188 V HN 1.138 nan 8.190 nan 0.000 0.424 189 T N 6.195 120.564 114.554 -0.307 0.000 2.786 189 T HA 0.688 5.033 4.350 -0.008 0.000 0.283 189 T C -0.544 174.053 174.700 -0.172 0.000 0.992 189 T CA -0.304 61.677 62.100 -0.198 0.000 0.954 189 T CB 1.267 70.069 68.868 -0.109 0.000 0.934 189 T HN 1.092 nan 8.240 nan 0.000 0.440 190 V N 1.668 121.500 119.914 -0.137 0.000 3.040 190 V HA 0.800 4.915 4.120 -0.008 0.000 0.312 190 V C -3.065 173.018 176.094 -0.017 0.000 1.115 190 V CA -3.422 58.832 62.300 -0.076 0.000 0.998 190 V CB 1.650 33.437 31.823 -0.059 0.000 1.042 190 V HN 0.455 nan 8.190 nan 0.000 0.433 191 P HA 0.128 nan 4.420 nan 0.000 0.267 191 P C 1.051 178.390 177.300 0.065 0.000 1.200 191 P CA 0.605 63.721 63.100 0.027 0.000 0.772 191 P CB 0.699 32.413 31.700 0.023 0.000 0.855 192 S N 0.602 116.342 115.700 0.067 0.000 2.469 192 S HA -0.156 4.309 4.470 -0.008 0.000 0.238 192 S C 1.603 176.250 174.600 0.079 0.000 0.998 192 S CA 1.410 59.668 58.200 0.097 0.000 0.957 192 S CB -1.265 61.980 63.200 0.075 0.000 0.764 192 S HN 0.520 nan 8.310 nan 0.000 0.514 193 S N 0.294 116.026 115.700 0.054 0.000 2.522 193 S HA 0.017 4.482 4.470 -0.008 0.000 0.227 193 S C 1.566 176.193 174.600 0.046 0.000 0.986 193 S CA 0.807 59.028 58.200 0.036 0.000 0.929 193 S CB -0.767 62.447 63.200 0.023 0.000 0.769 193 S HN 0.529 nan 8.310 nan 0.000 0.529 194 T N 0.160 114.761 114.554 0.079 0.000 2.901 194 T HA 0.136 4.481 4.350 -0.008 0.000 0.252 194 T C -0.151 174.647 174.700 0.163 0.000 1.035 194 T CA 0.523 62.684 62.100 0.101 0.000 1.142 194 T CB -0.089 68.838 68.868 0.099 0.000 0.869 194 T HN 0.674 nan 8.240 nan 0.000 0.442 195 W N 3.123 124.419 121.300 -0.006 0.000 2.702 195 W HA 0.457 5.113 4.660 -0.008 0.000 0.331 195 W C -2.444 174.077 176.519 0.004 0.000 1.049 195 W CA -2.252 55.093 57.345 0.001 0.000 1.230 195 W CB 1.675 31.132 29.460 -0.005 0.000 1.408 195 W HN -0.135 nan 8.180 nan 0.000 0.492 196 P HA 0.111 nan 4.420 nan 0.000 0.258 196 P C 0.819 177.863 177.300 -0.427 0.000 1.416 196 P CA 0.293 62.711 63.100 -1.137 0.000 0.927 196 P CB 0.818 31.628 31.700 -1.485 0.000 1.444 197 S N 0.262 115.836 115.700 -0.210 0.000 2.370 197 S HA -0.119 4.346 4.470 -0.008 0.000 0.226 197 S C 0.830 175.395 174.600 -0.058 0.000 1.033 197 S CA 1.267 59.403 58.200 -0.106 0.000 1.011 197 S CB -0.216 62.954 63.200 -0.050 0.000 0.852 197 S HN 0.434 nan 8.310 nan 0.000 0.457 198 E N 0.635 120.830 120.200 -0.008 0.000 2.212 198 E HA 0.352 4.697 4.350 -0.008 0.000 0.270 198 E C -0.254 176.405 176.600 0.099 0.000 0.956 198 E CA -0.547 55.880 56.400 0.044 0.000 0.825 198 E CB 1.209 30.952 29.700 0.072 0.000 1.167 198 E HN 0.244 nan 8.360 nan 0.000 0.400 199 T N -1.391 113.229 114.554 0.110 0.000 2.901 199 T HA 0.306 4.651 4.350 -0.008 0.000 0.301 199 T C -0.051 174.795 174.700 0.244 0.000 1.012 199 T CA -0.696 61.507 62.100 0.172 0.000 1.135 199 T CB 0.434 69.374 68.868 0.121 0.000 0.936 199 T HN 0.116 nan 8.240 nan 0.000 0.539 200 V N 3.751 123.876 119.914 0.351 0.000 2.444 200 V HA 0.547 4.663 4.120 -0.008 0.000 0.294 200 V C 0.050 176.348 176.094 0.340 0.000 1.022 200 V CA -0.678 61.816 62.300 0.324 0.000 0.850 200 V CB 1.894 33.862 31.823 0.242 0.000 0.992 200 V HN 1.171 nan 8.190 nan 0.000 0.426 201 T N 3.480 118.225 114.554 0.319 0.000 2.881 201 T HA 0.292 4.637 4.350 -0.008 0.000 0.290 201 T C -0.557 174.149 174.700 0.010 0.000 1.000 201 T CA -0.327 61.877 62.100 0.173 0.000 0.978 201 T CB 1.508 70.431 68.868 0.091 0.000 0.997 201 T HN 0.805 nan 8.240 nan 0.000 0.443 202 c N 4.337 122.742 118.600 -0.325 0.000 2.435 202 c HA 0.544 5.109 4.570 -0.008 0.000 0.375 202 c C -0.055 173.765 174.090 -0.450 0.000 1.281 202 c CA -0.637 55.167 56.329 -0.875 0.000 1.963 202 c CB -1.418 40.477 42.510 -1.025 0.000 2.490 202 c HN 0.935 nan 8.230 nan 0.000 0.557 203 N N 3.968 122.410 118.700 -0.430 0.000 2.446 203 N HA 0.559 5.294 4.740 -0.008 0.000 0.265 203 N C -1.284 174.074 175.510 -0.253 0.000 0.975 203 N CA -0.519 52.380 53.050 -0.252 0.000 0.928 203 N CB 1.760 40.145 38.487 -0.169 0.000 1.160 203 N HN 0.470 nan 8.380 nan 0.000 0.495 204 V N 1.195 120.984 119.914 -0.207 0.000 2.459 204 V HA 0.822 4.938 4.120 -0.008 0.000 0.295 204 V C -0.277 175.732 176.094 -0.142 0.000 1.029 204 V CA -0.765 61.419 62.300 -0.193 0.000 0.874 204 V CB 1.374 33.076 31.823 -0.201 0.000 0.985 204 V HN 0.777 nan 8.190 nan 0.000 0.438 205 A N 3.191 125.932 122.820 -0.132 0.000 2.343 205 A HA 0.708 5.023 4.320 -0.008 0.000 0.316 205 A C -0.703 176.836 177.584 -0.075 0.000 1.104 205 A CA -0.481 51.500 52.037 -0.094 0.000 0.768 205 A CB 0.882 19.827 19.000 -0.091 0.000 1.213 205 A HN 0.984 nan 8.150 nan 0.000 0.456 206 H N 5.381 124.349 119.070 -0.170 0.000 2.854 206 H HA 0.273 4.824 4.556 -0.008 0.000 0.275 206 H C -2.198 173.064 175.328 -0.110 0.000 1.198 206 H CA -1.856 54.082 56.048 -0.183 0.000 1.489 206 H CB 1.812 31.453 29.762 -0.202 0.000 1.519 206 H HN 0.465 nan 8.280 nan 0.000 0.503 207 P HA -0.112 nan 4.420 nan 0.000 0.220 207 P C 1.323 178.436 177.300 -0.312 0.000 1.148 207 P CA 1.126 64.080 63.100 -0.244 0.000 0.803 207 P CB 0.208 31.803 31.700 -0.175 0.000 0.782 208 A N 0.711 123.202 122.820 -0.549 0.000 2.070 208 A HA -0.102 4.213 4.320 -0.008 0.000 0.220 208 A C 2.076 179.527 177.584 -0.222 0.000 1.159 208 A CA 1.948 53.758 52.037 -0.379 0.000 0.656 208 A CB -1.126 17.646 19.000 -0.380 0.000 0.800 208 A HN 0.404 nan 8.150 nan 0.000 0.453 209 S N -2.223 113.341 115.700 -0.227 0.000 2.602 209 S HA 0.320 4.785 4.470 -0.008 0.000 0.240 209 S C 0.489 175.092 174.600 0.004 0.000 0.992 209 S CA 0.663 58.877 58.200 0.025 0.000 0.971 209 S CB -0.293 63.053 63.200 0.243 0.000 0.855 209 S HN 0.806 nan 8.310 nan 0.000 0.481 210 S N 0.394 116.059 115.700 -0.058 0.000 3.521 210 S HA -0.146 4.319 4.470 -0.008 0.000 0.328 210 S C 0.193 174.780 174.600 -0.022 0.000 1.165 210 S CA 1.106 59.282 58.200 -0.041 0.000 0.941 210 S CB -2.523 60.664 63.200 -0.022 0.000 0.951 210 S HN 0.749 nan 8.310 nan 0.000 0.539 211 T N 2.575 117.124 114.554 -0.008 0.000 2.771 211 T HA 0.440 4.786 4.350 -0.008 0.000 0.291 211 T C 0.098 174.782 174.700 -0.026 0.000 0.954 211 T CA -0.238 61.864 62.100 0.003 0.000 1.045 211 T CB 0.932 69.828 68.868 0.046 0.000 0.917 211 T HN 0.205 nan 8.240 nan 0.000 0.484 212 K N 2.595 122.974 120.400 -0.036 0.000 2.604 212 K HA 0.604 4.919 4.320 -0.008 0.000 0.247 212 K C -1.438 175.130 176.600 -0.053 0.000 0.956 212 K CA -0.640 55.616 56.287 -0.051 0.000 0.896 212 K CB 2.323 34.795 32.500 -0.047 0.000 1.131 212 K HN 0.340 nan 8.250 nan 0.000 0.440 213 V N 2.743 122.613 119.914 -0.073 0.000 2.656 213 V HA 0.413 4.529 4.120 -0.008 0.000 0.307 213 V C -1.518 174.522 176.094 -0.090 0.000 1.051 213 V CA -0.603 61.654 62.300 -0.072 0.000 0.893 213 V CB 1.970 33.749 31.823 -0.074 0.000 0.999 213 V HN 0.657 nan 8.190 nan 0.000 0.426 214 D N 4.607 124.966 120.400 -0.069 0.000 2.256 214 D HA 0.479 5.114 4.640 -0.008 0.000 0.246 214 D C -0.917 175.351 176.300 -0.053 0.000 1.042 214 D CA -0.452 53.505 54.000 -0.072 0.000 0.841 214 D CB 2.162 42.936 40.800 -0.042 0.000 1.223 214 D HN 0.431 nan 8.370 nan 0.000 0.470 215 K N 1.735 122.095 120.400 -0.066 0.000 2.535 215 K HA 0.184 4.499 4.320 -0.008 0.000 0.253 215 K C -0.719 175.901 176.600 0.033 0.000 0.953 215 K CA -0.683 55.594 56.287 -0.016 0.000 0.863 215 K CB 1.050 33.532 32.500 -0.030 0.000 1.111 215 K HN 0.147 nan 8.250 nan 0.000 0.431 216 K N 5.390 125.836 120.400 0.076 0.000 2.368 216 K HA 0.194 4.509 4.320 -0.008 0.000 0.282 216 K C -0.284 176.431 176.600 0.191 0.000 1.035 216 K CA -0.498 55.873 56.287 0.139 0.000 0.973 216 K CB 0.481 33.056 32.500 0.125 0.000 0.957 216 K HN 0.551 nan 8.250 nan 0.000 0.474 217 I N 6.334 127.067 120.570 0.273 0.000 2.337 217 I HA 0.097 4.263 4.170 -0.008 0.000 0.291 217 I C 0.238 176.660 176.117 0.509 0.000 1.046 217 I CA -0.479 61.006 61.300 0.308 0.000 1.324 217 I CB 0.363 38.466 38.000 0.172 0.000 1.409 217 I HN 0.351 nan 8.210 nan 0.000 0.494 218 V N 5.368 125.521 119.914 0.398 0.000 2.864 218 V HA 0.703 4.818 4.120 -0.008 0.000 0.314 218 V C -2.597 173.732 176.094 0.391 0.000 1.073 218 V CA -2.383 60.131 62.300 0.358 0.000 0.956 218 V CB 1.500 33.428 31.823 0.176 0.000 1.023 218 V HN 0.472 nan 8.190 nan 0.000 0.435 219 P HA 0.253 nan 4.420 nan 0.000 0.267 219 P C -0.101 177.294 177.300 0.157 0.000 1.200 219 P CA 0.017 63.263 63.100 0.243 0.000 0.772 219 P CB 0.373 32.100 31.700 0.046 0.000 0.855 220 R N 0.000 120.587 120.500 0.145 0.000 2.786 220 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 220 R CA 0.000 56.159 56.100 0.099 0.000 0.921 220 R CB 0.000 30.352 30.300 0.087 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535