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 1lgc_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQPNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWKLQNGKEA NVVIAFNGAT NVLTVSLTYP N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.738 174.700 0.064 0.000 1.109 1 T CA 0.000 62.132 62.100 0.053 0.000 1.349 1 T CB 0.000 68.900 68.868 0.053 0.000 0.612 2 E N 3.695 123.947 120.200 0.087 0.000 1.936 2 E HA 0.431 4.781 4.350 0.000 0.000 0.267 2 E C -0.039 176.621 176.600 0.100 0.000 1.076 2 E CA -0.125 56.340 56.400 0.108 0.000 0.870 2 E CB 0.613 30.431 29.700 0.197 0.000 1.093 2 E HN 0.562 nan 8.360 nan 0.000 0.411 3 T N -0.211 114.390 114.554 0.079 0.000 2.944 3 T HA 0.701 5.051 4.350 0.000 0.000 0.284 3 T C 0.068 174.816 174.700 0.080 0.000 1.010 3 T CA -0.700 61.446 62.100 0.076 0.000 1.025 3 T CB 1.752 70.656 68.868 0.060 0.000 1.079 3 T HN 0.137 nan 8.240 nan 0.000 0.516 4 T N 1.452 116.056 114.554 0.083 0.000 3.295 4 T HA 0.603 4.953 4.350 0.000 0.000 0.331 4 T C -1.262 173.488 174.700 0.084 0.000 1.142 4 T CA -0.672 61.489 62.100 0.100 0.000 1.078 4 T CB 1.575 70.515 68.868 0.120 0.000 1.150 4 T HN 0.831 nan 8.240 nan 0.000 0.465 5 S N 2.096 117.851 115.700 0.091 0.000 2.570 5 S HA 0.941 5.411 4.470 0.000 0.000 0.270 5 S C -1.668 172.993 174.600 0.101 0.000 1.149 5 S CA -1.018 57.200 58.200 0.030 0.000 0.837 5 S CB 1.687 64.887 63.200 -0.000 0.000 1.124 5 S HN 0.834 nan 8.310 nan 0.000 0.465 6 F N -1.069 118.767 119.950 -0.191 0.000 2.690 6 F HA 0.804 5.332 4.527 0.000 0.000 0.311 6 F C -1.112 174.590 175.800 -0.163 0.000 1.111 6 F CA -0.582 57.289 58.000 -0.216 0.000 1.003 6 F CB 1.013 39.737 39.000 -0.460 0.000 1.283 6 F HN 0.490 nan 8.300 nan 0.000 0.442 7 S N 3.546 119.249 115.700 0.005 0.000 2.594 7 S HA 0.832 5.302 4.470 0.000 0.000 0.296 7 S C -1.407 173.207 174.600 0.024 0.000 1.124 7 S CA -0.521 57.640 58.200 -0.064 0.000 1.011 7 S CB 0.999 64.166 63.200 -0.055 0.000 1.016 7 S HN 0.681 nan 8.310 nan 0.000 0.485 8 I N 4.532 125.095 120.570 -0.012 0.000 2.468 8 I HA 0.245 4.415 4.170 0.000 0.000 0.284 8 I C 1.285 177.340 176.117 -0.102 0.000 1.038 8 I CA -0.509 60.717 61.300 -0.124 0.000 1.083 8 I CB 2.184 39.971 38.000 -0.354 0.000 1.223 8 I HN 0.835 nan 8.210 nan 0.000 0.443 9 T N 1.983 116.509 114.554 -0.047 0.000 2.939 9 T HA 0.191 4.541 4.350 0.000 0.000 0.254 9 T C 0.729 175.486 174.700 0.095 0.000 1.041 9 T CA 0.522 62.644 62.100 0.037 0.000 1.142 9 T CB 0.132 69.021 68.868 0.036 0.000 0.874 9 T HN 0.370 nan 8.240 nan 0.000 0.452 10 K N 0.677 121.107 120.400 0.049 0.000 2.378 10 K HA 0.543 4.863 4.320 0.000 0.000 0.252 10 K C -1.763 174.906 176.600 0.115 0.000 0.931 10 K CA -0.783 55.602 56.287 0.162 0.000 0.794 10 K CB 1.897 34.468 32.500 0.118 0.000 1.181 10 K HN 0.067 nan 8.250 nan 0.000 0.425 11 F N 1.118 121.123 119.950 0.093 0.000 2.405 11 F HA 0.324 4.851 4.527 0.000 0.000 0.355 11 F C 1.186 177.041 175.800 0.091 0.000 1.121 11 F CA -0.428 57.640 58.000 0.113 0.000 1.112 11 F CB 1.208 40.292 39.000 0.140 0.000 1.126 11 F HN 0.633 nan 8.300 nan 0.000 0.481 12 G N 3.287 112.219 108.800 0.221 0.000 2.588 12 G HA2 0.338 4.298 3.960 0.000 0.000 0.281 12 G HA3 0.338 4.298 3.960 0.000 0.000 0.281 12 G C -1.906 173.086 174.900 0.155 0.000 1.236 12 G CA -1.265 43.927 45.100 0.153 0.000 0.969 12 G HN 0.394 nan 8.290 nan 0.000 0.504 13 P HA -0.042 nan 4.420 nan 0.000 0.215 13 P C 0.193 177.540 177.300 0.079 0.000 1.153 13 P CA 1.137 64.284 63.100 0.079 0.000 0.853 13 P CB 0.267 32.001 31.700 0.057 0.000 0.788 14 D N -0.746 119.710 120.400 0.092 0.000 2.349 14 D HA 0.192 4.833 4.640 0.000 0.000 0.232 14 D C -0.678 175.712 176.300 0.151 0.000 1.071 14 D CA -0.414 53.650 54.000 0.107 0.000 0.832 14 D CB 0.282 41.124 40.800 0.071 0.000 1.086 14 D HN -0.298 nan 8.370 nan 0.000 0.504 15 Q N 4.678 124.627 119.800 0.248 0.000 2.626 15 Q HA 0.369 4.710 4.340 0.000 0.000 0.239 15 Q C -2.090 174.005 176.000 0.159 0.000 1.101 15 Q CA -2.013 53.938 55.803 0.247 0.000 0.918 15 Q CB 1.590 30.594 28.738 0.443 0.000 1.151 15 Q HN 0.287 nan 8.270 nan 0.000 0.531 16 P HA -0.168 nan 4.420 nan 0.000 0.216 16 P C 0.063 177.316 177.300 -0.078 0.000 1.153 16 P CA 1.205 64.309 63.100 0.006 0.000 0.858 16 P CB 0.190 31.887 31.700 -0.005 0.000 0.789 17 N N -0.757 117.881 118.700 -0.103 0.000 2.441 17 N HA 0.115 4.855 4.740 0.000 0.000 0.225 17 N C -0.284 175.022 175.510 -0.340 0.000 1.208 17 N CA 0.288 53.193 53.050 -0.242 0.000 0.847 17 N CB -0.691 37.714 38.487 -0.138 0.000 1.121 17 N HN 0.105 nan 8.380 nan 0.000 0.479 18 L N -0.375 120.679 121.223 -0.281 0.000 2.465 18 L HA 0.576 4.916 4.340 0.000 0.000 0.257 18 L C -1.210 175.415 176.870 -0.408 0.000 0.988 18 L CA -0.701 53.907 54.840 -0.387 0.000 0.827 18 L CB 2.408 44.200 42.059 -0.446 0.000 1.397 18 L HN 0.038 nan 8.230 nan 0.000 0.410 19 I N 2.386 122.686 120.570 -0.450 0.000 2.410 19 I HA 0.353 4.523 4.170 0.000 0.000 0.286 19 I C -1.104 174.819 176.117 -0.324 0.000 1.009 19 I CA -0.361 60.772 61.300 -0.278 0.000 1.111 19 I CB 1.183 39.072 38.000 -0.184 0.000 1.262 19 I HN 0.297 nan 8.210 nan 0.000 0.443 20 F N 4.700 124.657 119.950 0.012 0.000 2.384 20 F HA 0.465 4.993 4.527 0.000 0.000 0.338 20 F C 0.610 176.423 175.800 0.023 0.000 1.103 20 F CA -0.150 57.870 58.000 0.033 0.000 1.157 20 F CB 0.950 39.986 39.000 0.061 0.000 1.167 20 F HN 0.398 nan 8.300 nan 0.000 0.529 21 Q N 0.739 120.653 119.800 0.191 0.000 2.484 21 Q HA 0.611 4.951 4.340 0.000 0.000 0.285 21 Q C 0.375 176.441 176.000 0.109 0.000 1.097 21 Q CA -0.645 55.223 55.803 0.107 0.000 0.802 21 Q CB 2.429 31.197 28.738 0.049 0.000 1.444 21 Q HN 0.898 nan 8.270 nan 0.000 0.429 22 G N 1.348 110.186 108.800 0.063 0.000 2.574 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.282 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.282 22 G C -0.398 174.551 174.900 0.081 0.000 1.257 22 G CA 0.267 45.399 45.100 0.055 0.000 0.956 22 G HN 0.750 nan 8.290 nan 0.000 0.560 23 D N 1.817 122.271 120.400 0.090 0.000 2.413 23 D HA 0.373 5.013 4.640 0.000 0.000 0.237 23 D C 1.139 177.570 176.300 0.219 0.000 1.171 23 D CA 0.886 54.952 54.000 0.110 0.000 0.839 23 D CB -0.362 40.490 40.800 0.087 0.000 0.950 23 D HN 0.751 nan 8.370 nan 0.000 0.499 24 G N 0.528 109.466 108.800 0.230 0.000 2.372 24 G HA2 0.431 4.391 3.960 0.000 0.000 0.283 24 G HA3 0.431 4.391 3.960 0.000 0.000 0.283 24 G C -0.542 174.505 174.900 0.245 0.000 1.177 24 G CA -0.253 45.017 45.100 0.285 0.000 0.842 24 G HN 0.130 nan 8.290 nan 0.000 0.503 25 Y N -0.828 119.385 120.300 -0.145 0.000 3.008 25 Y HA 0.821 5.371 4.550 0.000 0.000 0.306 25 Y C -0.173 175.560 175.900 -0.278 0.000 1.643 25 Y CA -0.948 56.853 58.100 -0.498 0.000 1.087 25 Y CB 0.702 38.963 38.460 -0.330 0.000 1.760 25 Y HN 0.783 nan 8.280 nan 0.000 0.438 26 T N -1.107 113.255 114.554 -0.320 0.000 2.906 26 T HA 0.791 5.141 4.350 0.000 0.000 0.295 26 T C -1.255 173.379 174.700 -0.110 0.000 1.061 26 T CA -0.617 61.340 62.100 -0.239 0.000 1.000 26 T CB 1.649 70.525 68.868 0.014 0.000 1.103 26 T HN 0.907 nan 8.240 nan 0.000 0.486 27 T N 2.645 117.134 114.554 -0.109 0.000 3.578 27 T HA 0.477 4.827 4.350 0.000 0.000 0.329 27 T C -1.198 173.507 174.700 0.009 0.000 0.913 27 T CA -0.875 61.228 62.100 0.004 0.000 1.029 27 T CB 0.833 69.721 68.868 0.032 0.000 1.045 27 T HN 0.831 nan 8.240 nan 0.000 0.460 28 K N 3.908 124.333 120.400 0.043 0.000 4.854 28 K HA -0.165 4.155 4.320 0.000 0.000 0.338 28 K C 0.798 177.434 176.600 0.061 0.000 1.013 28 K CA 0.932 57.248 56.287 0.048 0.000 1.072 28 K CB -0.910 31.612 32.500 0.036 0.000 1.642 28 K HN 1.029 nan 8.250 nan 0.000 0.426 29 E N -2.722 117.536 120.200 0.097 0.000 3.812 29 E HA -0.321 4.029 4.350 0.000 0.000 0.321 29 E C 0.398 177.114 176.600 0.193 0.000 0.674 29 E CA 2.261 58.748 56.400 0.146 0.000 1.113 29 E CB -1.109 28.659 29.700 0.113 0.000 1.602 29 E HN 0.876 nan 8.360 nan 0.000 0.440 30 R N 0.287 120.833 120.500 0.077 0.000 2.832 30 R HA 0.695 5.035 4.340 0.000 0.000 0.271 30 R C -0.150 175.996 176.300 -0.257 0.000 0.996 30 R CA -1.090 54.981 56.100 -0.048 0.000 0.977 30 R CB 1.414 31.680 30.300 -0.056 0.000 1.168 30 R HN -0.006 nan 8.270 nan 0.000 0.482 31 L N 0.852 121.709 121.223 -0.611 0.000 2.292 31 L HA 0.376 4.716 4.340 0.000 0.000 0.284 31 L C -0.938 175.722 176.870 -0.351 0.000 1.065 31 L CA 0.464 54.929 54.840 -0.624 0.000 0.806 31 L CB 1.824 43.234 42.059 -1.082 0.000 1.175 31 L HN 0.759 nan 8.230 nan 0.000 0.431 32 T N 6.828 121.155 114.554 -0.378 0.000 2.842 32 T HA 0.311 4.661 4.350 0.000 0.000 0.308 32 T C 0.995 175.574 174.700 -0.203 0.000 1.041 32 T CA -0.379 61.506 62.100 -0.359 0.000 0.964 32 T CB 0.941 69.404 68.868 -0.675 0.000 0.972 32 T HN 0.402 nan 8.240 nan 0.000 0.460 33 L N 2.883 124.099 121.223 -0.011 0.000 2.162 33 L HA 0.211 4.551 4.340 0.000 0.000 0.205 33 L C 1.602 178.539 176.870 0.113 0.000 1.086 33 L CA 1.221 56.114 54.840 0.088 0.000 0.778 33 L CB -0.985 41.160 42.059 0.143 0.000 0.928 33 L HN 0.773 nan 8.230 nan 0.000 0.446 34 T N -3.271 111.346 114.554 0.106 0.000 2.894 34 T HA 0.467 4.817 4.350 0.000 0.000 0.309 34 T C -0.293 174.473 174.700 0.110 0.000 1.208 34 T CA -0.978 61.196 62.100 0.123 0.000 1.016 34 T CB 2.757 71.698 68.868 0.122 0.000 1.192 34 T HN -0.121 nan 8.240 nan 0.000 0.491 35 K N 0.572 121.044 120.400 0.120 0.000 2.267 35 K HA 0.717 5.037 4.320 0.000 0.000 0.236 35 K C 0.209 176.858 176.600 0.081 0.000 1.030 35 K CA -1.078 55.271 56.287 0.103 0.000 0.930 35 K CB 1.320 33.891 32.500 0.119 0.000 1.182 35 K HN 0.799 nan 8.250 nan 0.000 0.474 36 A N 1.440 124.301 122.820 0.067 0.000 3.026 36 A HA 0.310 4.630 4.320 0.000 0.000 0.272 36 A C -0.451 177.164 177.584 0.051 0.000 1.782 36 A CA -0.206 51.866 52.037 0.058 0.000 1.451 36 A CB -0.791 18.239 19.000 0.050 0.000 1.081 36 A HN 0.259 nan 8.150 nan 0.000 0.611 37 V N 1.841 121.786 119.914 0.053 0.000 2.709 37 V HA 0.315 4.435 4.120 0.000 0.000 0.308 37 V C 0.176 176.291 176.094 0.036 0.000 1.062 37 V CA -0.976 61.349 62.300 0.042 0.000 0.901 37 V CB 1.990 33.840 31.823 0.044 0.000 1.003 37 V HN 0.861 nan 8.190 nan 0.000 0.425 38 R N 2.596 123.111 120.500 0.027 0.000 2.570 38 R HA 0.178 4.518 4.340 0.000 0.000 0.277 38 R C 0.449 176.761 176.300 0.019 0.000 1.039 38 R CA 0.328 56.438 56.100 0.018 0.000 1.065 38 R CB -0.130 30.179 30.300 0.015 0.000 0.964 38 R HN 0.846 nan 8.270 nan 0.000 0.428 39 N N 0.732 119.441 118.700 0.015 0.000 2.456 39 N HA -0.219 4.521 4.740 0.000 0.000 0.297 39 N C -1.655 173.872 175.510 0.029 0.000 1.441 39 N CA 1.151 54.213 53.050 0.020 0.000 0.649 39 N CB 0.070 38.568 38.487 0.018 0.000 0.983 39 N HN 0.635 nan 8.380 nan 0.000 0.488 40 T N 1.696 116.273 114.554 0.038 0.000 2.886 40 T HA 0.543 4.894 4.350 0.000 0.000 0.330 40 T C -1.427 173.304 174.700 0.051 0.000 1.488 40 T CA -0.329 61.799 62.100 0.047 0.000 1.054 40 T CB 1.888 70.792 68.868 0.061 0.000 1.348 40 T HN 0.603 nan 8.240 nan 0.000 0.489 41 V N 1.525 121.468 119.914 0.048 0.000 2.559 41 V HA 0.828 4.948 4.120 0.000 0.000 0.289 41 V C -0.567 175.558 176.094 0.051 0.000 1.036 41 V CA 0.058 62.382 62.300 0.040 0.000 0.887 41 V CB 0.939 32.767 31.823 0.009 0.000 1.022 41 V HN 1.136 nan 8.190 nan 0.000 0.442 42 G N 6.935 115.779 108.800 0.074 0.000 2.557 42 G HA2 0.721 4.681 3.960 0.000 0.000 0.310 42 G HA3 0.721 4.681 3.960 0.000 0.000 0.310 42 G C -0.769 174.186 174.900 0.092 0.000 1.328 42 G CA -0.848 44.313 45.100 0.103 0.000 0.945 42 G HN 0.786 nan 8.290 nan 0.000 0.494 43 R N 0.736 121.293 120.500 0.095 0.000 2.873 43 R HA 0.841 5.181 4.340 0.000 0.000 0.264 43 R C -0.914 175.447 176.300 0.101 0.000 1.026 43 R CA -1.032 55.122 56.100 0.091 0.000 1.002 43 R CB 2.493 32.841 30.300 0.080 0.000 1.174 43 R HN 0.618 nan 8.270 nan 0.000 0.488 44 A N 2.362 125.201 122.820 0.032 0.000 2.497 44 A HA 0.445 4.766 4.320 0.000 0.000 0.280 44 A C -0.821 176.661 177.584 -0.170 0.000 1.065 44 A CA -0.775 51.191 52.037 -0.118 0.000 0.781 44 A CB 0.722 19.659 19.000 -0.104 0.000 1.289 44 A HN 0.572 nan 8.150 nan 0.000 0.415 45 L N 0.764 121.859 121.223 -0.213 0.000 2.334 45 L HA 0.596 4.936 4.340 0.000 0.000 0.270 45 L C -0.149 176.590 176.870 -0.220 0.000 1.018 45 L CA -1.142 53.549 54.840 -0.249 0.000 0.811 45 L CB 0.902 42.827 42.059 -0.224 0.000 1.271 45 L HN 0.686 nan 8.230 nan 0.000 0.443 46 Y N 0.622 120.730 120.300 -0.320 0.000 2.335 46 Y HA 0.057 4.608 4.550 0.000 0.000 0.331 46 Y C 1.588 177.294 175.900 -0.323 0.000 1.094 46 Y CA -0.152 57.709 58.100 -0.399 0.000 1.253 46 Y CB 1.459 39.610 38.460 -0.516 0.000 1.203 46 Y HN 0.792 nan 8.280 nan 0.000 0.508 47 S N 1.864 117.025 115.700 -0.898 0.000 2.392 47 S HA -0.191 4.279 4.470 0.000 0.000 0.232 47 S C 1.004 175.278 174.600 -0.544 0.000 1.041 47 S CA 1.186 58.989 58.200 -0.661 0.000 1.026 47 S CB -0.613 62.226 63.200 -0.601 0.000 0.845 47 S HN 0.605 nan 8.310 nan 0.000 0.465 48 S N 2.729 118.013 115.700 -0.693 0.000 2.480 48 S HA 0.558 5.028 4.470 0.000 0.000 0.286 48 S C -2.816 171.705 174.600 -0.131 0.000 1.180 48 S CA -1.809 56.204 58.200 -0.312 0.000 1.075 48 S CB 0.506 63.579 63.200 -0.211 0.000 0.996 48 S HN 0.093 nan 8.310 nan 0.000 0.487 49 P HA 0.194 nan 4.420 nan 0.000 0.267 49 P C -0.795 176.498 177.300 -0.012 0.000 1.200 49 P CA -0.198 62.863 63.100 -0.065 0.000 0.772 49 P CB 0.295 31.949 31.700 -0.077 0.000 0.855 50 I N 2.226 122.794 120.570 -0.003 0.000 2.441 50 I HA 0.164 4.334 4.170 0.000 0.000 0.295 50 I C 0.328 176.481 176.117 0.060 0.000 0.994 50 I CA -0.640 60.679 61.300 0.031 0.000 1.144 50 I CB 1.124 39.118 38.000 -0.010 0.000 1.314 50 I HN 0.405 nan 8.210 nan 0.000 0.445 51 H N 5.400 124.446 119.070 -0.040 0.000 2.914 51 H HA 0.255 4.811 4.556 0.000 0.000 0.264 51 H C 0.556 175.870 175.328 -0.024 0.000 1.433 51 H CA -0.144 55.870 56.048 -0.057 0.000 1.342 51 H CB 0.518 30.255 29.762 -0.041 0.000 1.582 51 H HN 0.507 nan 8.280 nan 0.000 0.525 52 I N 4.308 124.852 120.570 -0.044 0.000 2.233 52 I HA -0.010 4.160 4.170 0.000 0.000 0.243 52 I C 0.300 176.444 176.117 0.046 0.000 1.093 52 I CA 0.788 62.088 61.300 0.000 0.000 1.380 52 I CB 0.081 38.116 38.000 0.060 0.000 1.067 52 I HN 0.555 nan 8.210 nan 0.000 0.413 53 W N -0.022 121.162 121.300 -0.192 0.000 3.127 53 W HA 0.459 5.119 4.660 0.000 0.000 0.330 53 W C -1.517 174.864 176.519 -0.229 0.000 1.187 53 W CA -1.403 55.837 57.345 -0.175 0.000 1.198 53 W CB 0.360 29.787 29.460 -0.056 0.000 1.408 53 W HN -0.044 nan 8.180 nan 0.000 0.529 54 D N 1.339 121.711 120.400 -0.046 0.000 2.233 54 D HA 0.281 4.921 4.640 0.000 0.000 0.240 54 D C 1.270 177.663 176.300 0.155 0.000 1.074 54 D CA -0.174 53.778 54.000 -0.081 0.000 0.838 54 D CB 2.127 42.925 40.800 -0.003 0.000 1.124 54 D HN 0.328 nan 8.370 nan 0.000 0.475 55 S N 3.761 119.461 115.700 -0.001 0.000 2.355 55 S HA -0.201 4.269 4.470 0.000 0.000 0.222 55 S C 1.817 176.529 174.600 0.187 0.000 1.031 55 S CA 0.692 59.041 58.200 0.248 0.000 0.993 55 S CB -0.311 62.944 63.200 0.092 0.000 0.859 55 S HN 0.419 nan 8.310 nan 0.000 0.453 56 K N 1.759 122.218 120.400 0.099 0.000 2.173 56 K HA -0.128 4.192 4.320 0.000 0.000 0.207 56 K C 2.170 178.823 176.600 0.088 0.000 1.046 56 K CA 2.182 58.517 56.287 0.080 0.000 0.929 56 K CB -0.697 31.837 32.500 0.056 0.000 0.720 56 K HN 0.794 nan 8.250 nan 0.000 0.453 57 T N -6.586 108.031 114.554 0.105 0.000 2.999 57 T HA 0.277 4.627 4.350 0.000 0.000 0.247 57 T C 1.418 176.187 174.700 0.114 0.000 1.012 57 T CA 0.434 62.590 62.100 0.093 0.000 1.048 57 T CB 0.523 69.439 68.868 0.080 0.000 1.020 57 T HN 0.229 nan 8.240 nan 0.000 0.478 58 G N 2.043 110.949 108.800 0.176 0.000 2.175 58 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 58 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 58 G C -0.128 174.869 174.900 0.162 0.000 0.982 58 G CA -0.166 45.048 45.100 0.189 0.000 0.641 58 G HN 0.617 nan 8.290 nan 0.000 0.527 59 N N 0.147 118.938 118.700 0.152 0.000 2.518 59 N HA 0.440 5.180 4.740 0.000 0.000 0.266 59 N C 0.449 176.065 175.510 0.176 0.000 1.196 59 N CA 0.244 53.369 53.050 0.126 0.000 0.947 59 N CB 1.746 40.289 38.487 0.093 0.000 1.098 59 N HN 0.193 nan 8.380 nan 0.000 0.450 60 V N 0.443 120.457 119.914 0.165 0.000 2.975 60 V HA 0.667 4.788 4.120 0.000 0.000 0.318 60 V C 0.417 176.624 176.094 0.188 0.000 1.077 60 V CA -1.026 61.403 62.300 0.215 0.000 1.000 60 V CB 1.694 33.654 31.823 0.228 0.000 1.066 60 V HN 0.770 nan 8.190 nan 0.000 0.452 61 A N 1.847 124.785 122.820 0.195 0.000 2.293 61 A HA 0.564 4.884 4.320 0.000 0.000 0.302 61 A C -0.094 177.667 177.584 0.295 0.000 1.119 61 A CA -0.621 51.535 52.037 0.197 0.000 0.823 61 A CB 0.217 19.320 19.000 0.172 0.000 1.097 61 A HN 0.826 nan 8.150 nan 0.000 0.491 62 N N 0.251 119.097 118.700 0.243 0.000 2.443 62 N HA 0.700 5.440 4.740 0.000 0.000 0.295 62 N C -1.180 174.486 175.510 0.261 0.000 1.076 62 N CA 0.178 53.357 53.050 0.215 0.000 0.919 62 N CB 1.646 40.198 38.487 0.108 0.000 1.176 62 N HN 0.615 nan 8.380 nan 0.000 0.487 63 F N -1.172 118.874 119.950 0.159 0.000 2.693 63 F HA 0.658 5.185 4.527 0.000 0.000 0.309 63 F C -1.580 174.258 175.800 0.063 0.000 1.129 63 F CA -1.056 56.994 58.000 0.084 0.000 0.948 63 F CB 0.909 39.947 39.000 0.063 0.000 1.315 63 F HN 0.127 nan 8.300 nan 0.000 0.447 64 V N 1.425 121.510 119.914 0.285 0.000 2.733 64 V HA 0.747 4.867 4.120 0.000 0.000 0.306 64 V C -1.417 174.743 176.094 0.110 0.000 1.084 64 V CA 0.174 62.544 62.300 0.118 0.000 0.905 64 V CB 1.880 33.705 31.823 0.003 0.000 1.010 64 V HN 1.294 nan 8.190 nan 0.000 0.424 65 T N 4.231 118.810 114.554 0.041 0.000 2.924 65 T HA 0.885 5.235 4.350 0.000 0.000 0.291 65 T C -0.728 173.926 174.700 -0.076 0.000 1.045 65 T CA 0.184 62.250 62.100 -0.058 0.000 1.015 65 T CB 1.603 70.349 68.868 -0.202 0.000 1.103 65 T HN 1.336 nan 8.240 nan 0.000 0.496 66 S N 2.123 117.816 115.700 -0.011 0.000 2.537 66 S HA 0.885 5.355 4.470 0.000 0.000 0.270 66 S C -1.289 173.399 174.600 0.148 0.000 1.142 66 S CA -0.937 57.219 58.200 -0.074 0.000 0.870 66 S CB 1.325 64.474 63.200 -0.085 0.000 1.112 66 S HN 0.952 nan 8.310 nan 0.000 0.466 67 F N -2.156 117.793 119.950 -0.002 0.000 2.926 67 F HA 0.814 5.341 4.527 0.000 0.000 0.321 67 F C -1.295 174.555 175.800 0.084 0.000 1.168 67 F CA -0.961 57.079 58.000 0.067 0.000 0.890 67 F CB 1.123 40.205 39.000 0.136 0.000 1.357 67 F HN 0.453 nan 8.300 nan 0.000 0.468 68 T N 2.821 117.622 114.554 0.412 0.000 3.068 68 T HA 0.464 4.814 4.350 0.000 0.000 0.364 68 T C -0.839 174.050 174.700 0.314 0.000 1.161 68 T CA -0.434 61.819 62.100 0.254 0.000 1.155 68 T CB 0.106 69.057 68.868 0.139 0.000 1.060 68 T HN 0.638 nan 8.240 nan 0.000 0.513 69 F N 1.986 121.945 119.950 0.014 0.000 2.294 69 F HA 0.934 5.461 4.527 0.000 0.000 0.319 69 F C -0.386 175.298 175.800 -0.193 0.000 1.107 69 F CA -1.971 55.920 58.000 -0.180 0.000 1.094 69 F CB 0.261 38.839 39.000 -0.703 0.000 1.508 69 F HN 0.276 nan 8.300 nan 0.000 0.506 70 V N 1.011 120.562 119.914 -0.604 0.000 3.036 70 V HA 0.420 4.540 4.120 0.000 0.000 0.288 70 V C -1.670 174.241 176.094 -0.307 0.000 1.407 70 V CA -0.868 61.105 62.300 -0.544 0.000 0.983 70 V CB 1.949 33.629 31.823 -0.237 0.000 1.128 70 V HN 0.807 nan 8.190 nan 0.000 0.439 71 I N 5.244 125.680 120.570 -0.223 0.000 2.354 71 I HA 0.435 4.605 4.170 0.000 0.000 0.286 71 I C -0.453 175.656 176.117 -0.013 0.000 1.007 71 I CA -0.380 60.898 61.300 -0.036 0.000 1.167 71 I CB 1.457 39.502 38.000 0.075 0.000 1.320 71 I HN 0.558 nan 8.210 nan 0.000 0.458 72 D N 6.623 127.027 120.400 0.006 0.000 2.313 72 D HA 0.509 5.149 4.640 0.000 0.000 0.239 72 D C -0.577 175.742 176.300 0.032 0.000 1.142 72 D CA 0.095 54.101 54.000 0.010 0.000 0.847 72 D CB 1.903 42.710 40.800 0.011 0.000 1.082 72 D HN 0.594 nan 8.370 nan 0.000 0.480 73 A N 4.367 127.204 122.820 0.028 0.000 2.374 73 A HA 0.530 4.850 4.320 0.000 0.000 0.305 73 A C -2.017 175.591 177.584 0.040 0.000 1.053 73 A CA -1.143 50.920 52.037 0.043 0.000 0.726 73 A CB 1.755 20.784 19.000 0.049 0.000 1.229 73 A HN 0.273 nan 8.150 nan 0.000 0.431 74 P HA -0.064 nan 4.420 nan 0.000 0.213 74 P C 0.119 177.454 177.300 0.059 0.000 1.170 74 P CA 1.357 64.484 63.100 0.044 0.000 0.889 74 P CB 0.035 31.761 31.700 0.043 0.000 0.782 75 N N -1.745 117.005 118.700 0.083 0.000 2.408 75 N HA 0.280 5.020 4.740 0.000 0.000 0.280 75 N C -0.195 175.417 175.510 0.170 0.000 1.002 75 N CA -0.540 52.592 53.050 0.136 0.000 0.907 75 N CB 1.328 39.888 38.487 0.122 0.000 1.161 75 N HN -0.308 nan 8.380 nan 0.000 0.488 76 S N 1.413 117.232 115.700 0.199 0.000 2.754 76 S HA 0.048 4.518 4.470 0.000 0.000 0.223 76 S C -0.192 174.394 174.600 -0.023 0.000 0.951 76 S CA -0.196 58.036 58.200 0.054 0.000 0.954 76 S CB -0.594 62.569 63.200 -0.061 0.000 0.780 76 S HN 0.602 nan 8.310 nan 0.000 0.509 77 Y N 1.224 121.538 120.300 0.024 0.000 2.535 77 Y HA 0.292 4.842 4.550 0.000 0.000 0.266 77 Y C 0.543 176.483 175.900 0.067 0.000 1.088 77 Y CA -0.354 57.765 58.100 0.032 0.000 1.285 77 Y CB 0.095 38.570 38.460 0.025 0.000 1.166 77 Y HN 0.195 nan 8.280 nan 0.000 0.525 78 N N -0.087 118.754 118.700 0.235 0.000 2.723 78 N HA 0.322 5.062 4.740 0.000 0.000 0.290 78 N C -1.499 174.133 175.510 0.203 0.000 1.882 78 N CA -0.061 53.123 53.050 0.223 0.000 0.851 78 N CB 1.347 39.949 38.487 0.193 0.000 1.234 78 N HN -0.199 nan 8.380 nan 0.000 0.491 79 V N 0.822 120.860 119.914 0.207 0.000 2.686 79 V HA 0.896 5.016 4.120 0.000 0.000 0.295 79 V C 0.360 176.609 176.094 0.258 0.000 1.057 79 V CA -0.444 61.967 62.300 0.186 0.000 1.012 79 V CB 1.234 33.141 31.823 0.141 0.000 1.006 79 V HN 0.466 nan 8.190 nan 0.000 0.477 80 A N 2.452 125.373 122.820 0.169 0.000 2.597 80 A HA 0.579 4.899 4.320 0.000 0.000 0.292 80 A C -0.198 177.452 177.584 0.110 0.000 1.057 80 A CA -0.341 51.763 52.037 0.111 0.000 0.674 80 A CB 1.605 20.476 19.000 -0.215 0.000 1.278 80 A HN 0.658 nan 8.150 nan 0.000 0.416 81 D N -0.516 119.964 120.400 0.134 0.000 2.449 81 D HA 0.422 5.062 4.640 0.000 0.000 0.210 81 D C 0.748 177.213 176.300 0.275 0.000 1.094 81 D CA 1.666 55.758 54.000 0.154 0.000 0.846 81 D CB 1.344 42.195 40.800 0.086 0.000 1.003 81 D HN 1.330 nan 8.370 nan 0.000 0.504 82 G N 0.098 109.087 108.800 0.315 0.000 2.339 82 G HA2 0.232 4.192 3.960 0.000 0.000 0.275 82 G HA3 0.232 4.192 3.960 0.000 0.000 0.275 82 G C -1.943 173.253 174.900 0.492 0.000 1.323 82 G CA -0.666 44.680 45.100 0.411 0.000 0.927 82 G HN 0.071 nan 8.290 nan 0.000 0.486 83 F N -0.407 119.727 119.950 0.306 0.000 2.678 83 F HA 0.739 5.266 4.527 0.000 0.000 0.308 83 F C -0.783 175.191 175.800 0.290 0.000 1.118 83 F CA 0.009 58.172 58.000 0.272 0.000 0.959 83 F CB 2.147 41.308 39.000 0.269 0.000 1.305 83 F HN 0.790 nan 8.300 nan 0.000 0.443 84 T N 3.831 118.157 114.554 -0.381 0.000 2.868 84 T HA 0.508 4.858 4.350 0.000 0.000 0.306 84 T C -2.243 172.304 174.700 -0.254 0.000 1.224 84 T CA -0.469 61.550 62.100 -0.136 0.000 1.012 84 T CB 1.813 70.653 68.868 -0.046 0.000 1.221 84 T HN 0.500 nan 8.240 nan 0.000 0.499 85 F N 4.356 124.274 119.950 -0.054 0.000 2.553 85 F HA 0.679 5.206 4.527 0.000 0.000 0.335 85 F C -1.482 174.362 175.800 0.072 0.000 1.148 85 F CA -1.356 56.608 58.000 -0.060 0.000 0.963 85 F CB 0.572 39.627 39.000 0.092 0.000 1.217 85 F HN 0.551 nan 8.300 nan 0.000 0.441 86 F N 5.021 124.544 119.950 -0.711 0.000 2.541 86 F HA 0.822 5.349 4.527 0.000 0.000 0.331 86 F C -1.380 174.072 175.800 -0.580 0.000 1.057 86 F CA -1.862 55.851 58.000 -0.479 0.000 0.975 86 F CB 1.108 39.883 39.000 -0.374 0.000 1.246 86 F HN 0.212 nan 8.300 nan 0.000 0.484 87 I N 2.353 122.845 120.570 -0.131 0.000 2.448 87 I HA 0.655 4.825 4.170 0.000 0.000 0.281 87 I C -0.541 175.583 176.117 0.012 0.000 1.027 87 I CA -0.580 60.625 61.300 -0.158 0.000 1.111 87 I CB 1.147 39.122 38.000 -0.042 0.000 1.236 87 I HN 0.980 nan 8.210 nan 0.000 0.452 88 A N 8.301 131.136 122.820 0.026 0.000 2.486 88 A HA 0.940 5.260 4.320 0.000 0.000 0.289 88 A C -2.695 174.898 177.584 0.016 0.000 1.176 88 A CA -1.369 50.712 52.037 0.073 0.000 0.757 88 A CB 1.247 20.356 19.000 0.182 0.000 1.337 88 A HN 0.430 nan 8.150 nan 0.000 0.423 89 P HA 0.142 nan 4.420 nan 0.000 0.269 89 P C 1.076 178.362 177.300 -0.023 0.000 1.209 89 P CA -0.105 62.991 63.100 -0.007 0.000 0.776 89 P CB 0.664 32.359 31.700 -0.009 0.000 0.876 90 V N 2.293 122.184 119.914 -0.039 0.000 2.277 90 V HA -0.306 3.814 4.120 0.000 0.000 0.255 90 V C 1.561 177.625 176.094 -0.050 0.000 1.074 90 V CA 2.696 64.964 62.300 -0.054 0.000 1.058 90 V CB -1.559 30.228 31.823 -0.061 0.000 0.656 90 V HN 0.711 nan 8.190 nan 0.000 0.449 91 D N -0.679 119.695 120.400 -0.043 0.000 2.400 91 D HA 0.018 4.658 4.640 0.000 0.000 0.243 91 D C 0.753 177.030 176.300 -0.039 0.000 1.184 91 D CA 0.202 54.177 54.000 -0.042 0.000 0.853 91 D CB -0.765 40.010 40.800 -0.041 0.000 0.944 91 D HN 0.362 nan 8.370 nan 0.000 0.501 92 T N 0.268 114.807 114.554 -0.026 0.000 2.908 92 T HA 0.095 4.445 4.350 0.000 0.000 0.301 92 T C -0.120 174.555 174.700 -0.040 0.000 1.019 92 T CA 0.017 62.103 62.100 -0.024 0.000 1.152 92 T CB 0.262 69.162 68.868 0.054 0.000 0.966 92 T HN 0.124 nan 8.240 nan 0.000 0.540 93 K N 5.035 125.385 120.400 -0.083 0.000 2.385 93 K HA 0.494 4.814 4.320 0.000 0.000 0.248 93 K C -2.715 173.801 176.600 -0.141 0.000 0.955 93 K CA -2.259 53.976 56.287 -0.087 0.000 0.816 93 K CB 1.752 34.209 32.500 -0.072 0.000 1.250 93 K HN 0.328 nan 8.250 nan 0.000 0.434 94 P HA -0.027 nan 4.420 nan 0.000 0.265 94 P C -0.698 176.507 177.300 -0.159 0.000 1.193 94 P CA 0.269 63.273 63.100 -0.161 0.000 0.765 94 P CB 0.636 32.278 31.700 -0.097 0.000 0.823 95 Q N 0.481 120.161 119.800 -0.200 0.000 2.926 95 Q HA 0.318 4.658 4.340 0.000 0.000 0.186 95 Q C -0.034 175.875 176.000 -0.151 0.000 1.066 95 Q CA -0.713 54.983 55.803 -0.178 0.000 0.821 95 Q CB 0.032 28.642 28.738 -0.212 0.000 2.959 95 Q HN 0.297 nan 8.270 nan 0.000 0.406 96 T N 1.137 115.581 114.554 -0.184 0.000 2.908 96 T HA 0.190 4.540 4.350 0.000 0.000 0.301 96 T C 0.250 174.923 174.700 -0.045 0.000 1.019 96 T CA 0.063 62.054 62.100 -0.183 0.000 1.152 96 T CB 0.328 68.920 68.868 -0.461 0.000 0.966 96 T HN 0.579 nan 8.240 nan 0.000 0.540 97 G N 0.786 109.593 108.800 0.012 0.000 2.531 97 G HA2 0.610 4.570 3.960 0.000 0.000 0.281 97 G HA3 0.610 4.570 3.960 0.000 0.000 0.281 97 G C 0.802 175.805 174.900 0.172 0.000 1.382 97 G CA -0.109 45.034 45.100 0.071 0.000 1.045 97 G HN 1.144 nan 8.290 nan 0.000 0.533 98 G N -0.712 108.167 108.800 0.132 0.000 2.536 98 G HA2 -0.000 3.960 3.960 0.000 0.000 0.280 98 G HA3 -0.000 3.960 3.960 0.000 0.000 0.280 98 G C 1.551 176.568 174.900 0.195 0.000 1.152 98 G CA 1.016 46.200 45.100 0.140 0.000 0.970 98 G HN 1.842 nan 8.290 nan 0.000 0.549 99 G N -1.000 107.964 108.800 0.273 0.000 2.501 99 G HA2 0.058 4.018 3.960 0.000 0.000 0.220 99 G HA3 0.058 4.018 3.960 0.000 0.000 0.220 99 G C 1.333 176.306 174.900 0.121 0.000 1.114 99 G CA 1.743 47.045 45.100 0.337 0.000 0.757 99 G HN 0.667 nan 8.290 nan 0.000 0.559 100 Y N -0.306 120.050 120.300 0.093 0.000 2.471 100 Y HA 0.259 4.809 4.550 0.000 0.000 0.286 100 Y C 1.287 177.190 175.900 0.006 0.000 1.188 100 Y CA -0.729 57.348 58.100 -0.039 0.000 1.286 100 Y CB 0.399 38.807 38.460 -0.086 0.000 1.072 100 Y HN -0.117 nan 8.280 nan 0.000 0.517 101 L N -0.208 121.107 121.223 0.154 0.000 4.137 101 L HA -0.323 4.017 4.340 0.000 0.000 0.421 101 L C 1.522 178.379 176.870 -0.021 0.000 1.162 101 L CA 1.384 56.274 54.840 0.083 0.000 0.978 101 L CB -2.264 39.845 42.059 0.084 0.000 1.957 101 L HN 0.600 nan 8.230 nan 0.000 0.978 102 G N -2.175 106.617 108.800 -0.013 0.000 2.166 102 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 102 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 102 G C 0.852 175.584 174.900 -0.280 0.000 0.986 102 G CA 0.760 45.791 45.100 -0.116 0.000 0.683 102 G HN 0.445 nan 8.290 nan 0.000 0.527 103 V N -1.704 118.011 119.914 -0.332 0.000 3.151 103 V HA 0.484 4.604 4.120 0.000 0.000 0.241 103 V C 0.917 176.598 176.094 -0.689 0.000 1.173 103 V CA 1.030 62.928 62.300 -0.671 0.000 1.154 103 V CB -0.084 31.200 31.823 -0.899 0.000 0.898 103 V HN 0.203 nan 8.190 nan 0.000 0.473 104 F N 0.317 120.199 119.950 -0.114 0.000 2.594 104 F HA 0.595 5.122 4.527 0.000 0.000 0.335 104 F C 0.160 175.867 175.800 -0.155 0.000 1.058 104 F CA -1.084 56.861 58.000 -0.092 0.000 0.981 104 F CB 1.058 40.034 39.000 -0.040 0.000 1.289 104 F HN -0.100 nan 8.300 nan 0.000 0.490 105 N N 0.436 119.158 118.700 0.037 0.000 2.258 105 N HA 0.445 5.185 4.740 0.000 0.000 0.299 105 N C -1.040 174.413 175.510 -0.094 0.000 1.047 105 N CA -0.196 52.692 53.050 -0.270 0.000 0.814 105 N CB 1.994 40.367 38.487 -0.190 0.000 1.413 105 N HN 0.803 nan 8.380 nan 0.000 0.478 106 S N 0.815 116.457 115.700 -0.098 0.000 3.657 106 S HA -0.255 4.216 4.470 0.000 0.000 0.793 106 S C 0.456 175.141 174.600 0.143 0.000 1.375 106 S CA 0.924 59.217 58.200 0.154 0.000 1.212 106 S CB -0.425 62.804 63.200 0.048 0.000 0.468 106 S HN 0.842 nan 8.310 nan 0.000 0.550 107 K N 0.294 120.752 120.400 0.097 0.000 2.387 107 K HA 0.380 4.700 4.320 0.000 0.000 0.198 107 K C -0.159 176.458 176.600 0.029 0.000 1.022 107 K CA 0.158 56.449 56.287 0.006 0.000 1.128 107 K CB 0.177 32.803 32.500 0.210 0.000 0.853 107 K HN 0.565 nan 8.250 nan 0.000 0.523 108 D N 0.604 121.029 120.400 0.042 0.000 2.277 108 D HA -0.002 4.638 4.640 0.000 0.000 0.250 108 D C -0.987 175.349 176.300 0.060 0.000 1.032 108 D CA -0.657 53.381 54.000 0.062 0.000 0.947 108 D CB 0.709 41.551 40.800 0.069 0.000 1.159 108 D HN 0.110 nan 8.370 nan 0.000 0.460 109 Y N 2.562 122.841 120.300 -0.036 0.000 2.576 109 Y HA 0.008 4.558 4.550 0.000 0.000 0.348 109 Y C -0.092 175.798 175.900 -0.015 0.000 1.212 109 Y CA -0.695 57.380 58.100 -0.041 0.000 1.683 109 Y CB -0.461 37.981 38.460 -0.029 0.000 1.484 109 Y HN 0.106 nan 8.280 nan 0.000 0.477 110 D N 4.949 125.205 120.400 -0.239 0.000 2.347 110 D HA 0.062 4.702 4.640 0.000 0.000 0.235 110 D C 0.733 176.813 176.300 -0.366 0.000 1.149 110 D CA -0.425 53.439 54.000 -0.227 0.000 0.850 110 D CB 1.623 42.365 40.800 -0.097 0.000 1.061 110 D HN 0.510 nan 8.370 nan 0.000 0.487 111 K N 2.013 122.175 120.400 -0.397 0.000 2.160 111 K HA -0.200 4.120 4.320 0.000 0.000 0.206 111 K C 1.696 178.197 176.600 -0.164 0.000 1.047 111 K CA 1.879 57.965 56.287 -0.335 0.000 0.930 111 K CB -0.225 32.173 32.500 -0.169 0.000 0.720 111 K HN 0.656 nan 8.250 nan 0.000 0.450 112 T N -1.708 112.778 114.554 -0.112 0.000 2.849 112 T HA -0.146 4.204 4.350 0.000 0.000 0.270 112 T C 2.054 176.724 174.700 -0.050 0.000 1.066 112 T CA 1.752 63.814 62.100 -0.064 0.000 1.130 112 T CB -0.346 68.489 68.868 -0.054 0.000 0.864 112 T HN 0.103 nan 8.240 nan 0.000 0.481 113 S N 1.331 117.002 115.700 -0.048 0.000 2.359 113 S HA -0.231 4.239 4.470 0.000 0.000 0.223 113 S C 1.410 176.016 174.600 0.010 0.000 1.039 113 S CA 1.872 60.076 58.200 0.007 0.000 1.042 113 S CB -0.696 62.584 63.200 0.132 0.000 0.915 113 S HN 0.756 nan 8.310 nan 0.000 0.439 114 Q N 0.200 120.011 119.800 0.018 0.000 2.426 114 Q HA -0.184 4.156 4.340 0.000 0.000 0.254 114 Q C -0.137 175.904 176.000 0.068 0.000 1.017 114 Q CA 1.021 56.852 55.803 0.045 0.000 1.083 114 Q CB -2.167 26.593 28.738 0.036 0.000 1.552 114 Q HN 0.541 nan 8.270 nan 0.000 0.532 115 T N -0.801 113.810 114.554 0.095 0.000 2.833 115 T HA 0.549 4.899 4.350 0.000 0.000 0.297 115 T C -0.095 174.734 174.700 0.216 0.000 1.015 115 T CA -0.261 61.884 62.100 0.075 0.000 0.963 115 T CB 1.144 69.931 68.868 -0.135 0.000 0.955 115 T HN 0.348 nan 8.240 nan 0.000 0.449 116 V N 2.734 122.768 119.914 0.200 0.000 3.036 116 V HA 1.002 5.122 4.120 0.000 0.000 0.308 116 V C -0.016 176.239 176.094 0.268 0.000 1.070 116 V CA -0.478 61.983 62.300 0.268 0.000 1.056 116 V CB 0.886 32.835 31.823 0.210 0.000 1.084 116 V HN 1.333 nan 8.190 nan 0.000 0.471 117 A N 3.300 126.309 122.820 0.315 0.000 2.500 117 A HA 0.649 4.969 4.320 0.000 0.000 0.291 117 A C -0.707 177.015 177.584 0.230 0.000 1.048 117 A CA 0.024 52.221 52.037 0.267 0.000 0.791 117 A CB 1.175 20.304 19.000 0.214 0.000 1.309 117 A HN 2.395 nan 8.150 nan 0.000 0.397 118 V N 1.058 121.100 119.914 0.213 0.000 2.567 118 V HA 0.901 5.021 4.120 0.000 0.000 0.289 118 V C -0.216 175.860 176.094 -0.031 0.000 1.049 118 V CA 0.136 62.474 62.300 0.062 0.000 0.969 118 V CB 1.211 33.055 31.823 0.035 0.000 0.995 118 V HN 1.173 nan 8.190 nan 0.000 0.471 119 E N 3.889 123.951 120.200 -0.231 0.000 2.433 119 E HA 0.632 4.982 4.350 0.000 0.000 0.273 119 E C -1.806 174.444 176.600 -0.584 0.000 0.950 119 E CA -0.977 55.302 56.400 -0.201 0.000 0.796 119 E CB 2.192 31.903 29.700 0.020 0.000 1.330 119 E HN 0.522 nan 8.360 nan 0.000 0.455 120 F N 0.868 120.840 119.950 0.037 0.000 2.686 120 F HA 0.241 4.768 4.527 0.000 0.000 0.365 120 F C -0.498 175.426 175.800 0.205 0.000 1.196 120 F CA -0.935 57.013 58.000 -0.088 0.000 1.198 120 F CB 1.202 40.025 39.000 -0.294 0.000 1.454 120 F HN 0.373 nan 8.300 nan 0.000 0.539 121 D N 1.541 122.053 120.400 0.186 0.000 2.371 121 D HA 0.101 4.741 4.640 0.000 0.000 0.256 121 D C 0.989 177.517 176.300 0.380 0.000 1.193 121 D CA 0.312 54.432 54.000 0.200 0.000 0.881 121 D CB 1.301 42.054 40.800 -0.078 0.000 1.143 121 D HN 0.506 nan 8.370 nan 0.000 0.473 122 T N 1.222 116.047 114.554 0.451 0.000 3.176 122 T HA 0.277 4.627 4.350 0.000 0.000 0.263 122 T C 0.095 175.045 174.700 0.415 0.000 1.021 122 T CA -0.661 61.683 62.100 0.407 0.000 0.905 122 T CB -0.474 68.622 68.868 0.379 0.000 1.057 122 T HN 0.252 nan 8.240 nan 0.000 0.558 123 F N 1.432 121.524 119.950 0.236 0.000 2.604 123 F HA 0.490 5.017 4.527 0.000 0.000 0.316 123 F C -1.665 174.282 175.800 0.244 0.000 1.136 123 F CA -1.971 56.156 58.000 0.211 0.000 0.989 123 F CB 1.343 40.446 39.000 0.171 0.000 1.258 123 F HN 0.115 nan 8.300 nan 0.000 0.451 124 Y N 5.484 125.506 120.300 -0.463 0.000 2.480 124 Y HA 0.366 4.916 4.550 0.000 0.000 0.341 124 Y C -0.928 174.734 175.900 -0.396 0.000 1.031 124 Y CA -0.414 57.488 58.100 -0.331 0.000 1.295 124 Y CB 0.157 38.420 38.460 -0.329 0.000 1.162 124 Y HN 0.536 nan 8.280 nan 0.000 0.523 125 N N 4.476 122.713 118.700 -0.772 0.000 2.518 125 N HA 0.188 4.928 4.740 0.000 0.000 0.254 125 N C 0.716 175.389 175.510 -1.395 0.000 0.979 125 N CA -0.287 52.161 53.050 -1.005 0.000 0.930 125 N CB 1.419 39.329 38.487 -0.962 0.000 1.152 125 N HN 0.636 nan 8.380 nan 0.000 0.505 126 T N 0.741 114.512 114.554 -1.303 0.000 2.527 126 T HA -0.350 4.000 4.350 0.000 0.000 0.258 126 T C 1.766 176.148 174.700 -0.529 0.000 1.175 126 T CA 2.004 63.593 62.100 -0.852 0.000 1.168 126 T CB -0.444 68.155 68.868 -0.449 0.000 0.860 126 T HN 0.628 nan 8.240 nan 0.000 0.429 127 A N 0.185 122.696 122.820 -0.515 0.000 2.247 127 A HA 0.183 4.503 4.320 0.000 0.000 0.205 127 A C 1.357 178.953 177.584 0.020 0.000 1.261 127 A CA 1.021 52.936 52.037 -0.202 0.000 0.853 127 A CB -1.134 17.823 19.000 -0.071 0.000 0.793 127 A HN 0.964 nan 8.150 nan 0.000 0.487 128 W N -3.313 117.938 121.300 -0.082 0.000 0.991 128 W HA 0.362 5.022 4.660 0.000 0.000 0.154 128 W C -1.051 175.464 176.519 -0.006 0.000 0.676 128 W CA -0.579 56.736 57.345 -0.049 0.000 0.588 128 W CB -0.029 29.384 29.460 -0.079 0.000 0.741 128 W HN -0.043 nan 8.180 nan 0.000 0.435 129 D N 2.411 122.827 120.400 0.028 0.000 2.217 129 D HA 0.342 4.982 4.640 0.000 0.000 0.248 129 D C -2.370 174.036 176.300 0.176 0.000 1.008 129 D CA -1.492 52.611 54.000 0.172 0.000 0.914 129 D CB 1.485 42.394 40.800 0.182 0.000 1.182 129 D HN -0.366 nan 8.370 nan 0.000 0.451 130 P HA -0.009 nan 4.420 nan 0.000 0.261 130 P C 0.598 177.933 177.300 0.058 0.000 1.173 130 P CA 0.276 63.377 63.100 0.002 0.000 0.760 130 P CB 0.518 32.121 31.700 -0.161 0.000 0.783 131 S N 2.409 118.127 115.700 0.030 0.000 2.407 131 S HA -0.202 4.268 4.470 0.000 0.000 0.235 131 S C 1.399 175.873 174.600 -0.209 0.000 1.036 131 S CA 1.631 59.815 58.200 -0.025 0.000 1.013 131 S CB -0.798 62.392 63.200 -0.017 0.000 0.820 131 S HN 0.676 nan 8.310 nan 0.000 0.476 132 N N 1.466 120.055 118.700 -0.185 0.000 2.501 132 N HA 0.110 4.850 4.740 0.000 0.000 0.195 132 N C 1.190 176.508 175.510 -0.321 0.000 1.213 132 N CA 0.890 53.810 53.050 -0.217 0.000 0.864 132 N CB -0.472 37.938 38.487 -0.127 0.000 0.999 132 N HN 0.431 nan 8.380 nan 0.000 0.454 133 G N 1.592 110.072 108.800 -0.534 0.000 2.687 133 G HA2 -0.369 3.591 3.960 0.000 0.000 0.303 133 G HA3 -0.369 3.591 3.960 0.000 0.000 0.303 133 G C -0.598 174.219 174.900 -0.137 0.000 1.209 133 G CA 0.361 45.108 45.100 -0.588 0.000 0.968 133 G HN 0.530 nan 8.290 nan 0.000 0.549 134 D N 1.251 121.604 120.400 -0.078 0.000 5.987 134 D HA -0.120 4.520 4.640 0.000 0.000 0.250 134 D C 0.930 177.392 176.300 0.270 0.000 1.479 134 D CA 1.538 55.565 54.000 0.045 0.000 1.520 134 D CB 0.114 40.923 40.800 0.015 0.000 0.811 134 D HN 0.737 nan 8.370 nan 0.000 0.466 135 R N 1.992 122.654 120.500 0.270 0.000 2.817 135 R HA 0.138 4.478 4.340 0.000 0.000 0.264 135 R C 0.677 177.390 176.300 0.688 0.000 1.009 135 R CA 0.498 56.860 56.100 0.437 0.000 1.133 135 R CB 0.467 30.849 30.300 0.136 0.000 1.013 135 R HN 0.550 nan 8.270 nan 0.000 0.453 136 H N -0.797 118.631 119.070 0.597 0.000 3.024 136 H HA 0.203 4.759 4.556 0.000 0.000 0.324 136 H C -0.858 174.661 175.328 0.320 0.000 1.347 136 H CA -0.962 55.386 56.048 0.499 0.000 1.182 136 H CB 0.349 30.280 29.762 0.282 0.000 1.889 136 H HN 0.191 nan 8.280 nan 0.000 0.528 137 I N 0.912 121.585 120.570 0.172 0.000 3.004 137 I HA 0.528 4.698 4.170 0.000 0.000 0.287 137 I C 1.156 177.258 176.117 -0.026 0.000 1.144 137 I CA 0.555 61.743 61.300 -0.186 0.000 1.353 137 I CB 0.841 38.728 38.000 -0.187 0.000 1.417 137 I HN 0.855 nan 8.210 nan 0.000 0.602 138 G N 4.775 113.496 108.800 -0.133 0.000 2.682 138 G HA2 0.494 4.454 3.960 0.000 0.000 0.300 138 G HA3 0.494 4.454 3.960 0.000 0.000 0.300 138 G C -1.205 173.685 174.900 -0.017 0.000 1.396 138 G CA -0.637 44.476 45.100 0.022 0.000 1.104 138 G HN 0.373 nan 8.290 nan 0.000 0.587 139 I N 1.615 122.199 120.570 0.023 0.000 2.440 139 I HA 0.438 4.608 4.170 0.000 0.000 0.294 139 I C -0.635 175.522 176.117 0.066 0.000 0.995 139 I CA -0.554 60.774 61.300 0.048 0.000 1.306 139 I CB 1.796 39.828 38.000 0.052 0.000 1.407 139 I HN 0.276 nan 8.210 nan 0.000 0.501 140 D N 3.873 124.335 120.400 0.104 0.000 2.547 140 D HA 0.613 5.253 4.640 0.000 0.000 0.231 140 D C -1.051 175.323 176.300 0.123 0.000 1.099 140 D CA -0.167 53.870 54.000 0.062 0.000 0.901 140 D CB 2.584 43.438 40.800 0.089 0.000 1.478 140 D HN 0.298 nan 8.370 nan 0.000 0.471 141 V N -0.593 119.342 119.914 0.036 0.000 2.614 141 V HA 0.471 4.591 4.120 0.000 0.000 0.281 141 V C -0.352 175.793 176.094 0.085 0.000 1.031 141 V CA -0.943 61.442 62.300 0.141 0.000 0.899 141 V CB 1.152 33.075 31.823 0.167 0.000 1.037 141 V HN 0.651 nan 8.190 nan 0.000 0.456 142 N N 1.240 120.017 118.700 0.127 0.000 2.741 142 N HA -0.180 4.560 4.740 0.000 0.000 0.251 142 N C 0.020 175.349 175.510 -0.302 0.000 1.112 142 N CA 1.603 54.669 53.050 0.026 0.000 0.750 142 N CB -1.045 37.316 38.487 -0.210 0.000 1.119 142 N HN 1.154 nan 8.380 nan 0.000 0.561 143 S N -1.194 113.892 115.700 -1.025 0.000 2.611 143 S HA 0.451 4.921 4.470 0.000 0.000 0.270 143 S C 0.211 174.040 174.600 -1.284 0.000 1.131 143 S CA -0.629 57.034 58.200 -0.895 0.000 0.826 143 S CB 1.055 64.067 63.200 -0.314 0.000 1.095 143 S HN 0.039 nan 8.310 nan 0.000 0.461 144 I N 2.221 122.354 120.570 -0.729 0.000 3.226 144 I HA 0.346 4.516 4.170 0.000 0.000 0.277 144 I C 0.893 176.772 176.117 -0.397 0.000 1.243 144 I CA 0.793 61.738 61.300 -0.592 0.000 1.459 144 I CB -0.151 37.309 38.000 -0.901 0.000 1.093 144 I HN 0.502 nan 8.210 nan 0.000 0.453 145 K N 1.818 122.062 120.400 -0.261 0.000 2.171 145 K HA 0.155 4.475 4.320 0.000 0.000 0.274 145 K C -0.066 176.521 176.600 -0.021 0.000 1.110 145 K CA -0.094 56.184 56.287 -0.015 0.000 0.952 145 K CB 0.094 32.626 32.500 0.053 0.000 1.309 145 K HN 0.180 nan 8.250 nan 0.000 0.414 146 S N 3.866 119.590 115.700 0.039 0.000 2.593 146 S HA -0.151 4.319 4.470 0.000 0.000 0.303 146 S C 1.342 175.963 174.600 0.035 0.000 1.267 146 S CA -0.066 58.164 58.200 0.050 0.000 1.047 146 S CB 0.475 63.757 63.200 0.136 0.000 0.777 146 S HN 0.722 nan 8.310 nan 0.000 0.498 147 I N 1.151 121.736 120.570 0.025 0.000 2.928 147 I HA -0.019 4.151 4.170 0.000 0.000 0.266 147 I C 0.523 176.655 176.117 0.025 0.000 1.234 147 I CA 0.899 62.210 61.300 0.018 0.000 1.483 147 I CB 0.009 38.023 38.000 0.023 0.000 1.097 147 I HN 0.635 nan 8.210 nan 0.000 0.455 148 N N -0.987 117.737 118.700 0.041 0.000 3.265 148 N HA 0.279 5.019 4.740 0.000 0.000 0.235 148 N C -1.412 174.138 175.510 0.068 0.000 1.343 148 N CA -0.293 52.781 53.050 0.040 0.000 0.904 148 N CB 1.593 40.096 38.487 0.026 0.000 1.492 148 N HN -0.155 nan 8.380 nan 0.000 0.504 149 T N 0.734 115.330 114.554 0.070 0.000 2.841 149 T HA 0.641 4.991 4.350 0.000 0.000 0.296 149 T C -1.437 173.322 174.700 0.098 0.000 1.166 149 T CA -0.542 61.629 62.100 0.119 0.000 1.007 149 T CB 1.679 70.609 68.868 0.103 0.000 1.253 149 T HN 0.573 nan 8.240 nan 0.000 0.511 150 K N 1.114 121.606 120.400 0.153 0.000 2.619 150 K HA 0.518 4.839 4.320 0.000 0.000 0.251 150 K C -0.634 176.110 176.600 0.240 0.000 0.987 150 K CA -0.369 56.004 56.287 0.143 0.000 0.844 150 K CB 1.351 33.917 32.500 0.110 0.000 1.237 150 K HN 0.553 nan 8.250 nan 0.000 0.447 151 S N 2.641 118.464 115.700 0.204 0.000 2.554 151 S HA 0.056 4.526 4.470 0.000 0.000 0.290 151 S C -1.007 173.823 174.600 0.382 0.000 1.309 151 S CA 0.275 58.632 58.200 0.262 0.000 1.047 151 S CB 0.092 63.379 63.200 0.145 0.000 0.828 151 S HN 0.555 nan 8.310 nan 0.000 0.509 152 W N 3.562 124.976 121.300 0.190 0.000 3.129 152 W HA 0.485 5.145 4.660 0.000 0.000 0.333 152 W C -1.360 175.269 176.519 0.184 0.000 1.141 152 W CA -0.946 56.520 57.345 0.202 0.000 1.224 152 W CB 0.878 30.492 29.460 0.256 0.000 1.393 152 W HN 0.278 nan 8.180 nan 0.000 0.499 153 K N 6.529 126.862 120.400 -0.112 0.000 2.299 153 K HA 0.263 4.583 4.320 0.000 0.000 0.268 153 K C -0.788 175.483 176.600 -0.550 0.000 1.075 153 K CA -0.872 55.247 56.287 -0.281 0.000 0.936 153 K CB 0.596 33.045 32.500 -0.085 0.000 1.228 153 K HN 0.743 nan 8.250 nan 0.000 0.454 154 L N 3.499 124.200 121.223 -0.870 0.000 2.559 154 L HA -0.001 4.339 4.340 0.000 0.000 0.274 154 L C 0.172 176.823 176.870 -0.366 0.000 1.205 154 L CA 0.955 55.335 54.840 -0.768 0.000 0.907 154 L CB 0.345 41.990 42.059 -0.691 0.000 1.153 154 L HN 0.571 nan 8.230 nan 0.000 0.490 155 Q N 4.093 123.710 119.800 -0.305 0.000 2.730 155 Q HA 0.197 4.537 4.340 0.000 0.000 0.244 155 Q C -0.305 175.525 176.000 -0.284 0.000 1.176 155 Q CA -0.602 54.901 55.803 -0.498 0.000 1.024 155 Q CB 0.118 28.131 28.738 -1.210 0.000 1.215 155 Q HN 0.775 nan 8.270 nan 0.000 0.542 156 N N 0.941 119.535 118.700 -0.177 0.000 2.151 156 N HA -0.133 4.607 4.740 0.000 0.000 0.265 156 N C 1.106 176.561 175.510 -0.091 0.000 1.254 156 N CA 2.187 55.177 53.050 -0.100 0.000 0.823 156 N CB 0.424 38.864 38.487 -0.078 0.000 1.061 156 N HN 0.801 nan 8.380 nan 0.000 0.472 157 G N 1.399 110.163 108.800 -0.060 0.000 2.257 157 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 157 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 157 G C 0.093 174.958 174.900 -0.058 0.000 0.984 157 G CA 1.065 46.133 45.100 -0.052 0.000 0.626 157 G HN 0.670 nan 8.290 nan 0.000 0.540 158 K N 2.039 122.396 120.400 -0.072 0.000 2.211 158 K HA 0.483 4.804 4.320 0.000 0.000 0.275 158 K C 0.760 177.390 176.600 0.050 0.000 1.024 158 K CA -0.346 55.918 56.287 -0.038 0.000 0.887 158 K CB 0.773 33.187 32.500 -0.143 0.000 1.084 158 K HN 0.638 nan 8.250 nan 0.000 0.463 159 E N 1.598 121.806 120.200 0.014 0.000 2.404 159 E HA 0.391 4.741 4.350 0.000 0.000 0.261 159 E C -0.814 175.782 176.600 -0.006 0.000 1.074 159 E CA -0.762 55.600 56.400 -0.063 0.000 0.917 159 E CB 0.918 30.592 29.700 -0.043 0.000 0.965 159 E HN 0.405 nan 8.360 nan 0.000 0.433 160 A N 2.968 125.648 122.820 -0.234 0.000 2.357 160 A HA 0.296 4.616 4.320 0.000 0.000 0.295 160 A C -1.096 176.400 177.584 -0.146 0.000 1.121 160 A CA -1.017 50.833 52.037 -0.312 0.000 0.742 160 A CB 0.801 19.392 19.000 -0.681 0.000 1.181 160 A HN 0.555 nan 8.150 nan 0.000 0.454 161 N N 1.165 119.794 118.700 -0.117 0.000 2.420 161 N HA 0.343 5.083 4.740 0.000 0.000 0.262 161 N C -0.347 175.050 175.510 -0.188 0.000 1.144 161 N CA 0.169 53.156 53.050 -0.104 0.000 0.952 161 N CB 1.503 39.951 38.487 -0.065 0.000 1.081 161 N HN 0.654 nan 8.380 nan 0.000 0.480 162 V N 2.462 122.178 119.914 -0.330 0.000 2.680 162 V HA 0.742 4.862 4.120 0.000 0.000 0.309 162 V C -0.729 175.058 176.094 -0.513 0.000 1.052 162 V CA -0.514 61.511 62.300 -0.459 0.000 0.908 162 V CB 1.876 33.337 31.823 -0.603 0.000 1.001 162 V HN 0.226 nan 8.190 nan 0.000 0.431 163 V N 6.317 126.033 119.914 -0.329 0.000 2.823 163 V HA 0.653 4.773 4.120 0.000 0.000 0.312 163 V C -0.497 175.477 176.094 -0.200 0.000 1.072 163 V CA -0.482 61.673 62.300 -0.243 0.000 0.937 163 V CB 1.940 33.673 31.823 -0.150 0.000 1.013 163 V HN 0.862 nan 8.190 nan 0.000 0.430 164 I N 2.829 123.301 120.570 -0.163 0.000 2.563 164 I HA 0.682 4.852 4.170 0.000 0.000 0.285 164 I C -0.093 175.967 176.117 -0.095 0.000 1.123 164 I CA -0.301 60.929 61.300 -0.116 0.000 1.059 164 I CB 1.806 39.733 38.000 -0.121 0.000 1.229 164 I HN 0.737 nan 8.210 nan 0.000 0.442 165 A N 5.615 128.360 122.820 -0.125 0.000 2.309 165 A HA 0.934 5.254 4.320 0.000 0.000 0.317 165 A C -1.573 175.847 177.584 -0.273 0.000 1.134 165 A CA -0.495 51.428 52.037 -0.190 0.000 0.866 165 A CB 1.807 20.722 19.000 -0.142 0.000 1.329 165 A HN 0.577 nan 8.150 nan 0.000 0.477 166 F N 0.621 120.219 119.950 -0.586 0.000 2.596 166 F HA 0.447 4.974 4.527 0.000 0.000 0.311 166 F C -0.882 174.717 175.800 -0.336 0.000 1.116 166 F CA -0.619 57.045 58.000 -0.560 0.000 0.957 166 F CB 1.811 40.192 39.000 -1.031 0.000 1.250 166 F HN 0.522 nan 8.300 nan 0.000 0.444 167 N N 3.248 121.540 118.700 -0.680 0.000 2.511 167 N HA 0.238 4.978 4.740 0.000 0.000 0.249 167 N C 0.832 176.118 175.510 -0.372 0.000 0.971 167 N CA 0.389 53.221 53.050 -0.362 0.000 0.938 167 N CB 1.826 40.119 38.487 -0.323 0.000 1.131 167 N HN 0.968 nan 8.380 nan 0.000 0.505 168 G N 2.390 111.231 108.800 0.068 0.000 2.479 168 G HA2 -0.212 3.749 3.960 0.000 0.000 0.220 168 G HA3 -0.212 3.749 3.960 0.000 0.000 0.220 168 G C 1.175 176.124 174.900 0.081 0.000 1.115 168 G CA 1.130 46.388 45.100 0.263 0.000 0.757 168 G HN 0.636 nan 8.290 nan 0.000 0.560 169 A N 0.731 123.538 122.820 -0.022 0.000 1.843 169 A HA 0.103 4.423 4.320 0.000 0.000 0.213 169 A C 2.514 180.048 177.584 -0.084 0.000 1.239 169 A CA 2.170 54.186 52.037 -0.036 0.000 0.606 169 A CB -0.929 18.049 19.000 -0.036 0.000 0.903 169 A HN 0.475 nan 8.150 nan 0.000 0.455 170 T N -2.754 111.716 114.554 -0.140 0.000 3.215 170 T HA 0.036 4.386 4.350 0.000 0.000 0.254 170 T C 0.408 174.969 174.700 -0.230 0.000 1.149 170 T CA 0.496 62.502 62.100 -0.157 0.000 1.042 170 T CB -0.583 68.194 68.868 -0.153 0.000 0.966 170 T HN 0.380 nan 8.240 nan 0.000 0.534 171 N N 0.399 118.903 118.700 -0.327 0.000 2.693 171 N HA -0.134 4.606 4.740 0.000 0.000 0.250 171 N C -0.462 174.731 175.510 -0.529 0.000 1.033 171 N CA 0.534 53.304 53.050 -0.466 0.000 0.747 171 N CB -1.725 36.701 38.487 -0.102 0.000 0.964 171 N HN 0.542 nan 8.380 nan 0.000 0.540 172 V N 0.820 120.384 119.914 -0.584 0.000 2.370 172 V HA 0.354 4.474 4.120 0.000 0.000 0.279 172 V C 0.205 176.043 176.094 -0.427 0.000 1.029 172 V CA -0.774 61.298 62.300 -0.381 0.000 0.870 172 V CB 1.347 33.027 31.823 -0.239 0.000 0.984 172 V HN 0.202 nan 8.190 nan 0.000 0.451 173 L N 6.438 127.535 121.223 -0.210 0.000 2.261 173 L HA 0.433 4.773 4.340 0.000 0.000 0.289 173 L C 0.088 176.920 176.870 -0.062 0.000 1.059 173 L CA -0.079 54.729 54.840 -0.053 0.000 0.816 173 L CB 1.401 43.540 42.059 0.134 0.000 1.191 173 L HN 0.643 nan 8.230 nan 0.000 0.431 174 T N 3.895 118.396 114.554 -0.088 0.000 2.910 174 T HA 0.276 4.626 4.350 0.000 0.000 0.323 174 T C 0.192 174.852 174.700 -0.066 0.000 1.091 174 T CA -0.348 61.705 62.100 -0.078 0.000 0.960 174 T CB 0.783 69.595 68.868 -0.093 0.000 1.024 174 T HN 0.206 nan 8.240 nan 0.000 0.509 175 V N 2.713 122.594 119.914 -0.056 0.000 2.881 175 V HA 0.608 4.728 4.120 0.000 0.000 0.303 175 V C 0.631 176.683 176.094 -0.069 0.000 1.070 175 V CA -0.467 61.792 62.300 -0.069 0.000 1.074 175 V CB 1.642 33.407 31.823 -0.096 0.000 1.012 175 V HN 0.804 nan 8.190 nan 0.000 0.482 176 S N 3.156 118.811 115.700 -0.075 0.000 2.614 176 S HA 0.454 4.924 4.470 0.000 0.000 0.259 176 S C -1.530 173.024 174.600 -0.078 0.000 1.118 176 S CA -0.479 57.681 58.200 -0.067 0.000 1.065 176 S CB 0.786 63.941 63.200 -0.075 0.000 1.121 176 S HN 0.636 nan 8.310 nan 0.000 0.458 177 L N 5.273 126.467 121.223 -0.049 0.000 2.305 177 L HA 0.833 5.174 4.340 0.000 0.000 0.284 177 L C -0.250 176.568 176.870 -0.088 0.000 1.013 177 L CA 0.341 55.129 54.840 -0.088 0.000 0.819 177 L CB 1.386 43.400 42.059 -0.074 0.000 1.227 177 L HN 0.661 nan 8.230 nan 0.000 0.417 178 T N 4.100 118.578 114.554 -0.126 0.000 2.848 178 T HA 0.484 4.834 4.350 0.000 0.000 0.285 178 T C -1.217 173.430 174.700 -0.089 0.000 0.995 178 T CA -0.255 61.809 62.100 -0.060 0.000 0.970 178 T CB 0.453 69.311 68.868 -0.017 0.000 0.976 178 T HN 0.329 nan 8.240 nan 0.000 0.441 179 Y N 6.382 126.717 120.300 0.058 0.000 2.425 179 Y HA 0.302 4.852 4.550 0.000 0.000 0.347 179 Y C -0.936 174.973 175.900 0.016 0.000 0.976 179 Y CA -2.019 56.103 58.100 0.036 0.000 1.190 179 Y CB 1.268 39.758 38.460 0.050 0.000 1.136 179 Y HN 0.555 nan 8.280 nan 0.000 0.517 180 P HA -0.217 nan 4.420 nan 0.000 0.225 180 P C -0.015 177.329 177.300 0.073 0.000 1.141 180 P CA 1.056 64.206 63.100 0.084 0.000 0.774 180 P CB 0.396 32.131 31.700 0.059 0.000 0.760 181 N N 0.000 118.753 118.700 0.088 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.075 53.050 0.042 0.000 0.885 181 N CB 0.000 38.492 38.487 0.009 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667