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 1t9j_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKYNKEFLLY LAGFVDGDGS IIAQIKPNQS YKFKHQLSLT FQVTEKTQRR DATA SEQUENCE WFLDKLVDEI GVGYVRDRGS VSDYILSEIK PLHNFLTQLQ PFLKLKQKQA DATA SEQUENCE NLVLKIIEQL PSAKESPDKF LEVCTWVDQI AALNDSKTRK TTSETVRAVL DATA SEQUENCE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.468 174.700 -0.386 0.000 1.109 3 T CA 0.000 61.947 62.100 -0.254 0.000 1.349 3 T CB 0.000 68.660 68.868 -0.347 0.000 0.612 4 K N 2.957 123.165 120.400 -0.319 0.000 2.234 4 K HA 0.534 4.854 4.320 0.000 0.000 0.277 4 K C -1.078 175.347 176.600 -0.291 0.000 1.038 4 K CA -0.546 55.612 56.287 -0.216 0.000 0.888 4 K CB 0.600 33.053 32.500 -0.078 0.000 1.091 4 K HN 0.513 nan 8.250 nan 0.000 0.467 5 Y N 1.983 122.349 120.300 0.111 0.000 2.335 5 Y HA 0.136 4.686 4.550 -0.000 0.000 0.323 5 Y C 0.595 176.585 175.900 0.149 0.000 1.224 5 Y CA -0.609 57.578 58.100 0.145 0.000 1.241 5 Y CB 0.789 39.435 38.460 0.310 0.000 1.235 5 Y HN 0.640 nan 8.280 nan 0.000 0.492 6 N N 1.534 120.414 118.700 0.301 0.000 2.497 6 N HA 0.006 4.746 4.740 0.000 0.000 0.268 6 N C 1.049 176.709 175.510 0.251 0.000 1.171 6 N CA -0.071 53.106 53.050 0.211 0.000 0.948 6 N CB 0.674 39.249 38.487 0.146 0.000 1.069 6 N HN 0.669 nan 8.380 nan 0.000 0.460 7 K N 2.494 122.984 120.400 0.150 0.000 2.152 7 K HA -0.187 4.133 4.320 0.000 0.000 0.206 7 K C 0.745 177.286 176.600 -0.098 0.000 1.048 7 K CA 1.416 57.730 56.287 0.046 0.000 0.933 7 K CB 0.130 32.655 32.500 0.042 0.000 0.721 7 K HN 0.677 nan 8.250 nan 0.000 0.447 8 E N -0.392 119.809 120.200 0.002 0.000 2.107 8 E HA -0.173 4.177 4.350 0.000 0.000 0.191 8 E C 1.813 178.448 176.600 0.059 0.000 0.982 8 E CA 0.919 57.315 56.400 -0.006 0.000 0.809 8 E CB -0.176 29.543 29.700 0.033 0.000 0.756 8 E HN 0.325 nan 8.360 nan 0.000 0.459 9 F N 1.795 121.743 119.950 -0.003 0.000 2.134 9 F HA -0.136 4.391 4.527 0.000 0.000 0.299 9 F C 1.909 177.746 175.800 0.062 0.000 1.097 9 F CA 1.197 59.218 58.000 0.033 0.000 1.264 9 F CB -0.197 38.831 39.000 0.047 0.000 1.001 9 F HN -0.115 nan 8.300 nan 0.000 0.479 10 L N -0.324 120.842 121.223 -0.095 0.000 2.093 10 L HA -0.208 4.132 4.340 0.000 0.000 0.208 10 L C 2.497 179.215 176.870 -0.254 0.000 1.085 10 L CA 1.030 55.761 54.840 -0.182 0.000 0.755 10 L CB -0.712 41.396 42.059 0.082 0.000 0.904 10 L HN 0.245 nan 8.230 nan 0.000 0.435 11 L N -1.542 119.444 121.223 -0.394 0.000 2.005 11 L HA -0.262 4.078 4.340 0.000 0.000 0.207 11 L C 2.610 179.399 176.870 -0.134 0.000 1.072 11 L CA 1.446 56.049 54.840 -0.396 0.000 0.744 11 L CB -0.632 41.180 42.059 -0.411 0.000 0.895 11 L HN 0.173 nan 8.230 nan 0.000 0.433 12 Y N 0.162 120.362 120.300 -0.166 0.000 2.145 12 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 12 Y C 2.361 178.235 175.900 -0.042 0.000 1.145 12 Y CA 1.689 59.748 58.100 -0.069 0.000 1.148 12 Y CB -0.191 38.243 38.460 -0.043 0.000 0.981 12 Y HN 0.049 nan 8.280 nan 0.000 0.507 13 L N 0.811 121.999 121.223 -0.059 0.000 2.083 13 L HA -0.085 4.255 4.340 0.000 0.000 0.209 13 L C 2.422 179.283 176.870 -0.016 0.000 1.083 13 L CA 2.065 56.847 54.840 -0.098 0.000 0.752 13 L CB -1.332 40.489 42.059 -0.397 0.000 0.899 13 L HN 0.322 nan 8.230 nan 0.000 0.433 14 A N -0.788 122.004 122.820 -0.047 0.000 1.930 14 A HA -0.029 4.291 4.320 0.000 0.000 0.217 14 A C 2.323 179.902 177.584 -0.009 0.000 1.175 14 A CA 1.391 53.436 52.037 0.014 0.000 0.627 14 A CB -1.402 17.637 19.000 0.065 0.000 0.815 14 A HN 0.510 nan 8.150 nan 0.000 0.443 15 G N -1.481 107.274 108.800 -0.076 0.000 2.402 15 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 15 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 15 G C 1.446 176.265 174.900 -0.134 0.000 1.162 15 G CA 1.021 46.054 45.100 -0.112 0.000 0.777 15 G HN 0.442 nan 8.290 nan 0.000 0.539 16 F N 0.971 120.737 119.950 -0.307 0.000 2.134 16 F HA -0.064 4.463 4.527 0.000 0.000 0.299 16 F C 2.722 178.461 175.800 -0.102 0.000 1.097 16 F CA 1.165 59.017 58.000 -0.247 0.000 1.264 16 F CB -0.064 38.798 39.000 -0.230 0.000 1.001 16 F HN 0.003 nan 8.300 nan 0.000 0.479 17 V N -0.020 119.977 119.914 0.138 0.000 2.358 17 V HA -0.279 3.841 4.120 0.000 0.000 0.246 17 V C 1.955 178.039 176.094 -0.017 0.000 1.047 17 V CA 2.138 64.514 62.300 0.126 0.000 1.035 17 V CB -0.605 31.396 31.823 0.298 0.000 0.658 17 V HN 0.237 nan 8.190 nan 0.000 0.452 18 D N 0.235 120.614 120.400 -0.036 0.000 2.221 18 D HA -0.101 4.539 4.640 0.000 0.000 0.204 18 D C 1.960 178.182 176.300 -0.131 0.000 0.982 18 D CA 1.482 55.444 54.000 -0.064 0.000 0.857 18 D CB -0.209 40.558 40.800 -0.055 0.000 0.934 18 D HN 0.502 nan 8.370 nan 0.000 0.475 19 G N 0.131 108.796 108.800 -0.225 0.000 2.610 19 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 19 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 19 G C 1.080 175.782 174.900 -0.330 0.000 1.243 19 G CA 0.198 45.114 45.100 -0.306 0.000 0.847 19 G HN 0.067 nan 8.290 nan 0.000 0.560 20 D N 0.666 120.768 120.400 -0.496 0.000 2.349 20 D HA 0.203 4.843 4.640 0.000 0.000 0.214 20 D C 1.317 177.491 176.300 -0.210 0.000 1.063 20 D CA 0.118 53.890 54.000 -0.381 0.000 0.847 20 D CB 0.587 41.066 40.800 -0.536 0.000 0.933 20 D HN 0.260 nan 8.370 nan 0.000 0.513 21 G N -0.352 108.350 108.800 -0.164 0.000 2.535 21 G HA2 0.452 4.412 3.960 0.000 0.000 0.303 21 G HA3 0.452 4.412 3.960 0.000 0.000 0.303 21 G C -0.629 174.198 174.900 -0.121 0.000 1.237 21 G CA -0.290 44.736 45.100 -0.123 0.000 0.986 21 G HN 0.038 nan 8.290 nan 0.000 0.494 22 S N -1.137 114.466 115.700 -0.162 0.000 2.562 22 S HA 0.482 4.952 4.470 0.000 0.000 0.274 22 S C -1.118 173.443 174.600 -0.065 0.000 1.160 22 S CA -0.670 57.472 58.200 -0.096 0.000 0.933 22 S CB 0.821 63.964 63.200 -0.096 0.000 1.100 22 S HN 0.455 nan 8.310 nan 0.000 0.468 23 I N 5.538 126.124 120.570 0.026 0.000 2.354 23 I HA 0.479 4.649 4.170 0.000 0.000 0.286 23 I C -0.814 175.337 176.117 0.057 0.000 1.007 23 I CA -0.500 60.861 61.300 0.101 0.000 1.167 23 I CB 1.203 39.287 38.000 0.139 0.000 1.320 23 I HN 0.520 nan 8.210 nan 0.000 0.458 24 I N 5.605 126.210 120.570 0.058 0.000 2.474 24 I HA 0.678 4.848 4.170 0.000 0.000 0.294 24 I C -0.064 176.083 176.117 0.051 0.000 1.005 24 I CA -0.551 60.771 61.300 0.038 0.000 1.113 24 I CB 2.100 40.109 38.000 0.016 0.000 1.289 24 I HN 0.554 nan 8.210 nan 0.000 0.436 25 A N 5.844 128.688 122.820 0.039 0.000 2.343 25 A HA 0.798 5.118 4.320 0.000 0.000 0.308 25 A C -0.886 176.709 177.584 0.019 0.000 1.092 25 A CA -0.479 51.582 52.037 0.039 0.000 0.751 25 A CB 1.290 20.317 19.000 0.045 0.000 1.203 25 A HN 0.741 nan 8.150 nan 0.000 0.452 26 Q N 0.926 120.735 119.800 0.015 0.000 2.423 26 Q HA 0.626 4.966 4.340 0.000 0.000 0.278 26 Q C -1.362 174.635 176.000 -0.005 0.000 1.097 26 Q CA -0.586 55.220 55.803 0.005 0.000 0.809 26 Q CB 2.882 31.628 28.738 0.014 0.000 1.391 26 Q HN 0.720 nan 8.270 nan 0.000 0.428 27 I N 1.962 122.527 120.570 -0.007 0.000 2.390 27 I HA 0.326 4.496 4.170 0.000 0.000 0.283 27 I C -0.684 175.473 176.117 0.066 0.000 1.016 27 I CA -0.547 60.755 61.300 0.003 0.000 1.151 27 I CB 0.944 38.909 38.000 -0.059 0.000 1.293 27 I HN 0.253 nan 8.210 nan 0.000 0.458 28 K N 7.334 127.771 120.400 0.060 0.000 2.263 28 K HA 0.422 4.742 4.320 0.000 0.000 0.272 28 K C -2.582 174.036 176.600 0.030 0.000 1.033 28 K CA -1.823 54.487 56.287 0.039 0.000 0.884 28 K CB 1.200 33.688 32.500 -0.021 0.000 1.107 28 K HN 0.151 nan 8.250 nan 0.000 0.460 29 P HA -0.064 nan 4.420 nan 0.000 0.262 29 P C -0.813 176.401 177.300 -0.144 0.000 1.182 29 P CA 0.305 63.326 63.100 -0.131 0.000 0.761 29 P CB 0.354 32.027 31.700 -0.046 0.000 0.795 30 N N 2.649 121.226 118.700 -0.205 0.000 2.697 30 N HA 0.011 4.751 4.740 0.000 0.000 0.271 30 N C 0.506 176.030 175.510 0.022 0.000 1.149 30 N CA -0.246 52.773 53.050 -0.052 0.000 0.939 30 N CB 0.998 39.456 38.487 -0.049 0.000 1.534 30 N HN 0.126 nan 8.380 nan 0.000 0.556 31 Q N 0.507 120.317 119.800 0.017 0.000 2.364 31 Q HA -0.065 4.275 4.340 0.000 0.000 0.209 31 Q C 1.432 177.466 176.000 0.058 0.000 0.977 31 Q CA 1.226 57.038 55.803 0.016 0.000 0.885 31 Q CB -0.019 28.717 28.738 -0.004 0.000 0.941 31 Q HN 0.733 nan 8.270 nan 0.000 0.464 32 S N -1.106 114.670 115.700 0.127 0.000 2.522 32 S HA -0.023 4.447 4.470 0.000 0.000 0.227 32 S C 0.379 174.949 174.600 -0.049 0.000 0.986 32 S CA -0.186 58.030 58.200 0.026 0.000 0.929 32 S CB -0.116 63.064 63.200 -0.034 0.000 0.769 32 S HN 0.116 nan 8.310 nan 0.000 0.529 33 Y N 2.908 123.168 120.300 -0.066 0.000 2.320 33 Y HA 0.414 4.964 4.550 0.000 0.000 0.324 33 Y C 1.564 177.361 175.900 -0.172 0.000 1.190 33 Y CA -1.559 56.487 58.100 -0.090 0.000 1.215 33 Y CB 1.027 39.472 38.460 -0.025 0.000 1.221 33 Y HN 0.103 nan 8.280 nan 0.000 0.486 34 K N 0.028 120.322 120.400 -0.176 0.000 2.152 34 K HA -0.133 4.187 4.320 0.000 0.000 0.206 34 K C 0.324 176.666 176.600 -0.431 0.000 1.048 34 K CA 1.895 57.950 56.287 -0.385 0.000 0.933 34 K CB -0.272 31.849 32.500 -0.632 0.000 0.721 34 K HN 0.444 nan 8.250 nan 0.000 0.447 35 F N 1.032 120.881 119.950 -0.168 0.000 2.645 35 F HA 0.314 4.841 4.527 0.001 0.000 0.300 35 F C -0.145 175.614 175.800 -0.069 0.000 1.115 35 F CA -0.651 57.175 58.000 -0.290 0.000 1.355 35 F CB 0.274 38.705 39.000 -0.949 0.000 1.026 35 F HN -0.095 nan 8.300 nan 0.000 0.536 36 K N -0.361 120.076 120.400 0.062 0.000 3.130 36 K HA -0.265 4.055 4.320 0.000 0.000 0.282 36 K C -1.188 175.191 176.600 -0.368 0.000 1.145 36 K CA 0.836 57.070 56.287 -0.088 0.000 0.831 36 K CB -2.263 30.146 32.500 -0.152 0.000 1.226 36 K HN 0.530 nan 8.250 nan 0.000 0.478 37 H N -1.486 117.595 119.070 0.017 0.000 3.038 37 H HA 0.344 4.900 4.556 0.001 0.000 0.362 37 H C -0.692 174.494 175.328 -0.237 0.000 1.167 37 H CA -0.864 55.157 56.048 -0.046 0.000 1.197 37 H CB 1.521 31.390 29.762 0.178 0.000 1.840 37 H HN 0.150 nan 8.280 nan 0.000 0.540 38 Q N 2.729 122.290 119.800 -0.398 0.000 2.256 38 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 38 Q C -1.162 174.815 176.000 -0.038 0.000 0.936 38 Q CA -0.875 54.627 55.803 -0.502 0.000 0.903 38 Q CB 1.100 29.398 28.738 -0.733 0.000 1.263 38 Q HN 0.629 nan 8.270 nan 0.000 0.440 39 L N 3.201 124.471 121.223 0.079 0.000 2.268 39 L HA 0.295 4.635 4.340 0.000 0.000 0.289 39 L C -0.166 176.741 176.870 0.062 0.000 1.064 39 L CA -0.231 54.633 54.840 0.041 0.000 0.824 39 L CB 1.365 43.436 42.059 0.021 0.000 1.202 39 L HN 0.568 nan 8.230 nan 0.000 0.433 40 S N 4.803 120.527 115.700 0.041 0.000 2.475 40 S HA 0.732 5.202 4.470 0.000 0.000 0.298 40 S C -0.704 173.934 174.600 0.063 0.000 1.119 40 S CA -0.695 57.541 58.200 0.060 0.000 1.085 40 S CB 0.839 64.067 63.200 0.047 0.000 1.028 40 S HN 0.328 nan 8.310 nan 0.000 0.489 41 L N 3.897 125.171 121.223 0.084 0.000 2.386 41 L HA 0.648 4.988 4.340 0.000 0.000 0.271 41 L C -0.343 176.589 176.870 0.102 0.000 0.993 41 L CA -0.372 54.525 54.840 0.095 0.000 0.819 41 L CB 1.493 43.621 42.059 0.115 0.000 1.294 41 L HN 0.755 nan 8.230 nan 0.000 0.414 42 T N 2.302 116.917 114.554 0.102 0.000 2.993 42 T HA 0.452 4.802 4.350 0.000 0.000 0.312 42 T C -1.083 173.707 174.700 0.149 0.000 1.115 42 T CA -0.402 61.757 62.100 0.098 0.000 1.027 42 T CB 2.001 70.887 68.868 0.030 0.000 1.116 42 T HN 0.291 nan 8.240 nan 0.000 0.464 43 F N 4.350 124.331 119.950 0.051 0.000 2.411 43 F HA 0.653 5.180 4.527 -0.000 0.000 0.352 43 F C -0.140 175.700 175.800 0.067 0.000 1.123 43 F CA -0.517 57.546 58.000 0.104 0.000 1.044 43 F CB 1.025 40.147 39.000 0.204 0.000 1.135 43 F HN 0.660 nan 8.300 nan 0.000 0.461 44 Q N 4.173 123.525 119.800 -0.746 0.000 2.456 44 Q HA 0.805 5.146 4.340 0.000 0.000 0.284 44 Q C -2.334 173.337 176.000 -0.548 0.000 1.061 44 Q CA -1.214 54.254 55.803 -0.558 0.000 0.799 44 Q CB 2.665 31.244 28.738 -0.266 0.000 1.445 44 Q HN 0.459 nan 8.270 nan 0.000 0.411 45 V N 1.402 121.182 119.914 -0.223 0.000 2.569 45 V HA 0.472 4.592 4.120 0.000 0.000 0.301 45 V C -0.807 175.306 176.094 0.031 0.000 1.044 45 V CA -0.481 61.794 62.300 -0.041 0.000 0.874 45 V CB 1.969 33.885 31.823 0.155 0.000 1.002 45 V HN 0.945 nan 8.190 nan 0.000 0.424 46 T N 4.079 118.633 114.554 -0.001 0.000 2.867 46 T HA 0.752 5.102 4.350 0.000 0.000 0.282 46 T C -0.654 174.054 174.700 0.014 0.000 1.000 46 T CA -0.461 61.637 62.100 -0.004 0.000 1.042 46 T CB 1.868 70.711 68.868 -0.043 0.000 0.973 46 T HN 0.730 nan 8.240 nan 0.000 0.465 47 E N 1.122 121.331 120.200 0.016 0.000 2.390 47 E HA 0.314 4.664 4.350 0.000 0.000 0.280 47 E C -1.074 175.521 176.600 -0.009 0.000 0.992 47 E CA -0.783 55.615 56.400 -0.003 0.000 0.790 47 E CB 1.455 31.159 29.700 0.006 0.000 1.248 47 E HN 0.466 nan 8.360 nan 0.000 0.447 48 K N 1.050 121.438 120.400 -0.019 0.000 2.524 48 K HA 0.030 4.350 4.320 0.000 0.000 0.279 48 K C 0.407 177.015 176.600 0.013 0.000 0.993 48 K CA 0.795 57.081 56.287 -0.002 0.000 1.030 48 K CB 0.433 32.933 32.500 0.001 0.000 0.891 48 K HN 0.596 nan 8.250 nan 0.000 0.488 49 T N 3.155 117.726 114.554 0.029 0.000 2.803 49 T HA -0.211 4.139 4.350 0.000 0.000 0.269 49 T C 1.475 176.219 174.700 0.074 0.000 1.052 49 T CA 1.789 63.917 62.100 0.048 0.000 1.136 49 T CB -0.122 68.775 68.868 0.048 0.000 0.864 49 T HN 0.760 nan 8.240 nan 0.000 0.467 50 Q N 0.617 120.465 119.800 0.080 0.000 2.500 50 Q HA 0.024 4.364 4.340 0.000 0.000 0.213 50 Q C 1.800 177.913 176.000 0.190 0.000 0.974 50 Q CA 1.070 56.949 55.803 0.126 0.000 0.918 50 Q CB -0.124 28.680 28.738 0.109 0.000 0.980 50 Q HN 0.258 nan 8.270 nan 0.000 0.505 51 R N 0.558 121.110 120.500 0.087 0.000 2.613 51 R HA 0.180 4.520 4.340 0.000 0.000 0.361 51 R C 1.328 177.477 176.300 -0.252 0.000 1.072 51 R CA -0.098 55.957 56.100 -0.076 0.000 1.089 51 R CB 0.371 30.598 30.300 -0.121 0.000 1.343 51 R HN 0.383 nan 8.270 nan 0.000 0.571 52 R N 0.546 121.036 120.500 -0.016 0.000 2.193 52 R HA -0.121 4.219 4.340 0.000 0.000 0.229 52 R C 1.391 177.712 176.300 0.035 0.000 1.110 52 R CA 1.297 57.407 56.100 0.017 0.000 0.988 52 R CB -0.547 29.805 30.300 0.086 0.000 0.871 52 R HN 0.405 nan 8.270 nan 0.000 0.458 53 W N 0.381 121.752 121.300 0.119 0.000 2.325 53 W HA -0.225 4.435 4.660 0.000 0.000 0.299 53 W C 1.355 177.933 176.519 0.098 0.000 1.215 53 W CA 0.376 57.775 57.345 0.090 0.000 1.244 53 W CB -1.105 28.401 29.460 0.076 0.000 1.140 53 W HN 0.043 nan 8.180 nan 0.000 0.523 54 F N 2.217 121.600 119.950 -0.945 0.000 2.134 54 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 54 F C 2.434 178.016 175.800 -0.364 0.000 1.097 54 F CA 2.256 59.709 58.000 -0.912 0.000 1.264 54 F CB -0.593 37.667 39.000 -1.233 0.000 1.001 54 F HN -0.256 nan 8.300 nan 0.000 0.479 55 L N -0.343 120.848 121.223 -0.054 0.000 2.109 55 L HA -0.170 4.170 4.340 0.000 0.000 0.207 55 L C 2.046 178.917 176.870 0.002 0.000 1.086 55 L CA 1.086 55.929 54.840 0.005 0.000 0.760 55 L CB -0.885 41.246 42.059 0.119 0.000 0.910 55 L HN 0.073 nan 8.230 nan 0.000 0.437 56 D N 0.436 120.860 120.400 0.041 0.000 2.144 56 D HA -0.189 4.451 4.640 0.000 0.000 0.199 56 D C 2.104 178.416 176.300 0.019 0.000 0.984 56 D CA 1.105 55.151 54.000 0.077 0.000 0.834 56 D CB 0.024 40.897 40.800 0.122 0.000 0.955 56 D HN 0.254 nan 8.370 nan 0.000 0.465 57 K N 0.644 121.021 120.400 -0.038 0.000 2.057 57 K HA -0.069 4.251 4.320 0.000 0.000 0.207 57 K C 2.320 178.815 176.600 -0.174 0.000 1.049 57 K CA 0.468 56.702 56.287 -0.089 0.000 0.931 57 K CB -0.099 32.336 32.500 -0.109 0.000 0.714 57 K HN 0.082 nan 8.250 nan 0.000 0.440 58 L N 0.581 121.629 121.223 -0.292 0.000 2.042 58 L HA -0.224 4.116 4.340 0.000 0.000 0.210 58 L C 2.340 179.041 176.870 -0.282 0.000 1.076 58 L CA 1.030 55.645 54.840 -0.374 0.000 0.749 58 L CB -0.400 41.267 42.059 -0.653 0.000 0.893 58 L HN 0.069 nan 8.230 nan 0.000 0.432 59 V N 0.122 119.989 119.914 -0.078 0.000 2.282 59 V HA -0.375 3.745 4.120 0.000 0.000 0.249 59 V C 2.200 178.318 176.094 0.040 0.000 1.057 59 V CA 2.333 64.710 62.300 0.128 0.000 1.032 59 V CB -0.529 31.410 31.823 0.193 0.000 0.645 59 V HN 0.537 nan 8.190 nan 0.000 0.447 60 D N -0.197 120.199 120.400 -0.006 0.000 2.084 60 D HA -0.197 4.443 4.640 0.000 0.000 0.194 60 D C 2.149 178.405 176.300 -0.073 0.000 0.990 60 D CA 1.785 55.769 54.000 -0.026 0.000 0.826 60 D CB -0.105 40.676 40.800 -0.032 0.000 0.971 60 D HN 0.576 nan 8.370 nan 0.000 0.453 61 E N -0.409 119.703 120.200 -0.146 0.000 2.106 61 E HA -0.092 4.258 4.350 0.000 0.000 0.192 61 E C 2.245 178.726 176.600 -0.199 0.000 0.984 61 E CA 0.699 56.925 56.400 -0.290 0.000 0.806 61 E CB 0.029 29.447 29.700 -0.470 0.000 0.750 61 E HN 0.453 nan 8.360 nan 0.000 0.458 62 I N -0.399 120.115 120.570 -0.093 0.000 2.876 62 I HA 0.006 4.176 4.170 0.000 0.000 0.264 62 I C 1.613 177.839 176.117 0.182 0.000 1.204 62 I CA 0.611 61.922 61.300 0.018 0.000 1.485 62 I CB -0.022 37.812 38.000 -0.276 0.000 1.103 62 I HN 0.282 nan 8.210 nan 0.000 0.446 63 G N 1.516 110.370 108.800 0.090 0.000 2.162 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 63 G C 0.094 175.061 174.900 0.111 0.000 0.976 63 G CA 0.390 45.543 45.100 0.089 0.000 0.655 63 G HN 0.307 nan 8.290 nan 0.000 0.533 64 V N -1.316 118.685 119.914 0.144 0.000 3.216 64 V HA 0.873 4.993 4.120 0.000 0.000 0.302 64 V C 0.647 176.869 176.094 0.213 0.000 1.286 64 V CA 1.173 63.566 62.300 0.155 0.000 1.048 64 V CB 1.782 33.689 31.823 0.140 0.000 1.081 64 V HN 2.384 nan 8.190 nan 0.000 0.442 65 G N 2.162 111.053 108.800 0.152 0.000 2.685 65 G HA2 0.140 4.100 3.960 0.000 0.000 0.387 65 G HA3 0.140 4.100 3.960 0.000 0.000 0.387 65 G C -1.285 173.670 174.900 0.092 0.000 1.324 65 G CA 0.572 45.659 45.100 -0.022 0.000 0.878 65 G HN 2.395 nan 8.290 nan 0.000 0.527 66 Y N -4.519 115.658 120.300 -0.205 0.000 2.788 66 Y HA 0.748 5.298 4.550 0.000 0.000 0.335 66 Y C -0.611 175.244 175.900 -0.075 0.000 1.287 66 Y CA -1.247 56.822 58.100 -0.052 0.000 1.068 66 Y CB 0.769 39.208 38.460 -0.034 0.000 1.340 66 Y HN 0.980 nan 8.280 nan 0.000 0.449 67 V N 2.206 122.222 119.914 0.170 0.000 2.495 67 V HA 0.691 4.811 4.120 0.000 0.000 0.298 67 V C -0.710 175.503 176.094 0.199 0.000 1.031 67 V CA -0.757 61.603 62.300 0.100 0.000 0.871 67 V CB 1.528 33.435 31.823 0.140 0.000 0.988 67 V HN 0.843 nan 8.190 nan 0.000 0.432 68 R N 1.734 122.303 120.500 0.115 0.000 2.589 68 R HA 0.776 5.116 4.340 0.000 0.000 0.293 68 R C -1.045 175.305 176.300 0.084 0.000 0.963 68 R CA -0.660 55.529 56.100 0.148 0.000 0.905 68 R CB 1.473 31.873 30.300 0.168 0.000 1.144 68 R HN 0.569 nan 8.270 nan 0.000 0.459 69 D N 0.958 121.404 120.400 0.077 0.000 2.168 69 D HA 0.321 4.961 4.640 0.000 0.000 0.246 69 D C -0.560 175.767 176.300 0.045 0.000 1.050 69 D CA -0.852 53.182 54.000 0.057 0.000 0.857 69 D CB 1.022 41.856 40.800 0.057 0.000 1.169 69 D HN 0.751 nan 8.370 nan 0.000 0.453 70 R N 2.869 123.390 120.500 0.035 0.000 2.711 70 R HA 0.545 4.885 4.340 0.000 0.000 0.350 70 R C 0.779 177.092 176.300 0.022 0.000 1.146 70 R CA -0.387 55.729 56.100 0.027 0.000 1.190 70 R CB 0.091 30.403 30.300 0.021 0.000 1.312 70 R HN 0.566 nan 8.270 nan 0.000 0.635 71 G N 1.504 110.319 108.800 0.025 0.000 2.833 71 G HA2 -0.440 3.520 3.960 0.000 0.000 0.260 71 G HA3 -0.440 3.520 3.960 0.000 0.000 0.260 71 G C 0.872 175.785 174.900 0.023 0.000 1.412 71 G CA 0.346 45.460 45.100 0.022 0.000 0.986 71 G HN 0.514 nan 8.290 nan 0.000 0.556 72 S N 0.328 116.039 115.700 0.018 0.000 2.461 72 S HA 0.405 4.875 4.470 0.000 0.000 0.228 72 S C 1.234 175.844 174.600 0.017 0.000 1.005 72 S CA 1.904 60.115 58.200 0.018 0.000 0.942 72 S CB -0.372 62.835 63.200 0.012 0.000 0.776 72 S HN 2.191 nan 8.310 nan 0.000 0.514 73 V N -2.395 117.528 119.914 0.014 0.000 3.113 73 V HA 0.910 5.030 4.120 0.000 0.000 0.316 73 V C -0.575 175.531 176.094 0.020 0.000 1.125 73 V CA -0.839 61.468 62.300 0.012 0.000 1.026 73 V CB 1.733 33.555 31.823 -0.001 0.000 1.080 73 V HN 0.183 nan 8.190 nan 0.000 0.444 74 S N 0.276 115.989 115.700 0.022 0.000 2.627 74 S HA 0.674 5.144 4.470 0.000 0.000 0.283 74 S C -1.590 173.026 174.600 0.026 0.000 1.127 74 S CA -0.746 57.473 58.200 0.032 0.000 0.863 74 S CB 1.785 65.015 63.200 0.049 0.000 1.121 74 S HN 0.954 nan 8.310 nan 0.000 0.479 75 D N 0.777 121.187 120.400 0.017 0.000 2.738 75 D HA 0.242 4.882 4.640 0.000 0.000 0.237 75 D C -1.546 174.744 176.300 -0.017 0.000 1.123 75 D CA -0.296 53.700 54.000 -0.006 0.000 0.856 75 D CB 2.145 42.907 40.800 -0.063 0.000 1.552 75 D HN 0.519 nan 8.370 nan 0.000 0.480 76 Y N 2.301 122.540 120.300 -0.101 0.000 2.313 76 Y HA 0.394 4.944 4.550 -0.000 0.000 0.332 76 Y C -1.070 174.694 175.900 -0.227 0.000 1.071 76 Y CA -0.317 57.702 58.100 -0.134 0.000 1.169 76 Y CB 0.565 38.989 38.460 -0.059 0.000 1.192 76 Y HN 0.208 nan 8.280 nan 0.000 0.487 77 I N 8.157 128.041 120.570 -1.143 0.000 2.498 77 I HA 0.324 4.494 4.170 0.000 0.000 0.290 77 I C -1.348 174.143 176.117 -1.043 0.000 1.032 77 I CA -0.964 59.772 61.300 -0.940 0.000 1.073 77 I CB 1.789 39.256 38.000 -0.888 0.000 1.251 77 I HN 0.598 nan 8.210 nan 0.000 0.426 78 L N 5.483 126.436 121.223 -0.449 0.000 2.446 78 L HA 0.431 4.771 4.340 0.000 0.000 0.268 78 L C -0.067 176.827 176.870 0.040 0.000 0.975 78 L CA 0.264 55.015 54.840 -0.147 0.000 0.848 78 L CB 1.941 44.077 42.059 0.128 0.000 1.225 78 L HN 0.620 nan 8.230 nan 0.000 0.410 79 S N 2.252 117.981 115.700 0.049 0.000 2.575 79 S HA 0.190 4.660 4.470 0.000 0.000 0.230 79 S C 0.105 174.779 174.600 0.123 0.000 1.062 79 S CA -0.196 58.064 58.200 0.101 0.000 0.913 79 S CB 0.397 63.658 63.200 0.101 0.000 0.837 79 S HN 0.670 nan 8.310 nan 0.000 0.487 80 E N 2.421 122.694 120.200 0.122 0.000 2.729 80 E HA -0.042 4.308 4.350 0.000 0.000 0.246 80 E C 1.231 177.912 176.600 0.136 0.000 0.984 80 E CA 0.024 56.497 56.400 0.122 0.000 0.951 80 E CB 0.194 29.964 29.700 0.117 0.000 0.914 80 E HN 0.539 nan 8.360 nan 0.000 0.509 81 I N 1.706 122.356 120.570 0.134 0.000 2.208 81 I HA -0.318 3.852 4.170 0.000 0.000 0.245 81 I C 2.245 178.461 176.117 0.165 0.000 1.097 81 I CA 1.247 62.637 61.300 0.150 0.000 1.363 81 I CB -0.271 37.810 38.000 0.135 0.000 1.051 81 I HN 0.367 nan 8.210 nan 0.000 0.413 82 K N 1.685 122.166 120.400 0.136 0.000 1.985 82 K HA -0.115 4.205 4.320 0.000 0.000 0.210 82 K C -0.177 176.531 176.600 0.179 0.000 1.047 82 K CA 2.112 58.478 56.287 0.133 0.000 0.932 82 K CB -1.103 31.453 32.500 0.094 0.000 0.716 82 K HN 0.302 nan 8.250 nan 0.000 0.439 83 P HA -0.129 nan 4.420 nan 0.000 0.218 83 P C 1.321 178.769 177.300 0.246 0.000 1.149 83 P CA 0.708 63.929 63.100 0.200 0.000 0.817 83 P CB 0.027 31.827 31.700 0.166 0.000 0.785 84 L N -0.743 120.613 121.223 0.221 0.000 2.017 84 L HA -0.184 4.156 4.340 0.000 0.000 0.208 84 L C 2.430 179.431 176.870 0.218 0.000 1.073 84 L CA 1.982 56.963 54.840 0.234 0.000 0.745 84 L CB -1.554 40.629 42.059 0.206 0.000 0.894 84 L HN 0.075 nan 8.230 nan 0.000 0.432 85 H N -0.635 118.515 119.070 0.134 0.000 2.321 85 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 85 H C 2.074 177.460 175.328 0.096 0.000 1.087 85 H CA 2.003 58.108 56.048 0.094 0.000 1.319 85 H CB -0.057 29.752 29.762 0.079 0.000 1.379 85 H HN 0.487 nan 8.280 nan 0.000 0.501 86 N N 0.116 118.993 118.700 0.296 0.000 2.069 86 N HA -0.198 4.542 4.740 0.000 0.000 0.191 86 N C 2.014 177.662 175.510 0.231 0.000 1.031 86 N CA 1.679 54.885 53.050 0.260 0.000 0.852 86 N CB -0.724 37.921 38.487 0.263 0.000 1.018 86 N HN 0.278 nan 8.380 nan 0.000 0.423 87 F N 0.837 120.858 119.950 0.119 0.000 2.084 87 F HA 0.037 4.565 4.527 0.000 0.000 0.296 87 F C 1.940 177.671 175.800 -0.114 0.000 1.111 87 F CA 1.213 59.230 58.000 0.028 0.000 1.224 87 F CB -0.528 38.409 39.000 -0.105 0.000 0.991 87 F HN 0.075 nan 8.300 nan 0.000 0.471 88 L N -0.377 120.634 121.223 -0.353 0.000 2.131 88 L HA -0.222 4.118 4.340 0.000 0.000 0.210 88 L C 2.324 178.958 176.870 -0.392 0.000 1.092 88 L CA 1.674 56.229 54.840 -0.475 0.000 0.759 88 L CB -1.071 40.852 42.059 -0.227 0.000 0.903 88 L HN 0.197 nan 8.230 nan 0.000 0.435 89 T N -0.814 113.543 114.554 -0.328 0.000 2.720 89 T HA -0.251 4.099 4.350 0.000 0.000 0.268 89 T C 1.849 176.424 174.700 -0.208 0.000 1.037 89 T CA 1.417 63.353 62.100 -0.272 0.000 1.144 89 T CB -0.127 68.604 68.868 -0.228 0.000 0.864 89 T HN 0.426 nan 8.240 nan 0.000 0.444 90 Q N -0.230 119.471 119.800 -0.166 0.000 2.245 90 Q HA 0.143 4.483 4.340 0.000 0.000 0.201 90 Q C 2.179 178.083 176.000 -0.160 0.000 0.955 90 Q CA 0.554 56.305 55.803 -0.087 0.000 0.870 90 Q CB -0.097 28.706 28.738 0.109 0.000 0.945 90 Q HN 0.333 nan 8.270 nan 0.000 0.461 91 L N 0.948 121.951 121.223 -0.366 0.000 2.162 91 L HA -0.138 4.202 4.340 0.000 0.000 0.205 91 L C 2.271 178.992 176.870 -0.248 0.000 1.086 91 L CA 1.523 56.157 54.840 -0.343 0.000 0.778 91 L CB -0.262 41.339 42.059 -0.764 0.000 0.928 91 L HN 0.110 nan 8.230 nan 0.000 0.446 92 Q N 0.179 119.804 119.800 -0.292 0.000 2.197 92 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 92 Q C -0.780 175.060 176.000 -0.267 0.000 0.984 92 Q CA 2.079 57.742 55.803 -0.232 0.000 0.869 92 Q CB -2.493 26.119 28.738 -0.209 0.000 0.906 92 Q HN 0.320 nan 8.270 nan 0.000 0.426 93 P HA -0.081 nan 4.420 nan 0.000 0.222 93 P C 0.063 177.023 177.300 -0.566 0.000 1.147 93 P CA 1.007 63.756 63.100 -0.585 0.000 0.790 93 P CB -0.066 31.093 31.700 -0.902 0.000 0.780 94 F N -2.230 117.672 119.950 -0.081 0.000 2.721 94 F HA 0.210 4.738 4.527 0.001 0.000 0.301 94 F C 1.141 176.901 175.800 -0.067 0.000 1.096 94 F CA -0.524 57.436 58.000 -0.066 0.000 1.308 94 F CB -0.692 38.268 39.000 -0.067 0.000 1.086 94 F HN -0.231 nan 8.300 nan 0.000 0.587 95 L N 0.838 122.083 121.223 0.035 0.000 2.417 95 L HA 0.165 4.505 4.340 0.000 0.000 0.268 95 L C 1.165 178.034 176.870 -0.003 0.000 1.158 95 L CA 0.226 55.072 54.840 0.010 0.000 0.819 95 L CB 1.054 43.100 42.059 -0.022 0.000 1.112 95 L HN 0.086 nan 8.230 nan 0.000 0.458 96 K N 1.809 122.206 120.400 -0.005 0.000 2.462 96 K HA 0.228 4.548 4.320 0.000 0.000 0.201 96 K C 1.446 178.034 176.600 -0.021 0.000 1.268 96 K CA 0.139 56.418 56.287 -0.013 0.000 0.933 96 K CB 0.534 33.029 32.500 -0.008 0.000 1.162 96 K HN 0.475 nan 8.250 nan 0.000 0.527 97 L N 0.638 121.848 121.223 -0.022 0.000 2.316 97 L HA 0.095 4.435 4.340 0.000 0.000 0.207 97 L C 1.039 177.896 176.870 -0.022 0.000 1.070 97 L CA 0.890 55.714 54.840 -0.026 0.000 0.820 97 L CB 0.215 42.254 42.059 -0.034 0.000 0.992 97 L HN -0.039 nan 8.230 nan 0.000 0.466 98 K N -0.414 119.978 120.400 -0.014 0.000 2.514 98 K HA 0.084 4.404 4.320 0.000 0.000 0.207 98 K C 1.253 177.846 176.600 -0.011 0.000 1.035 98 K CA -0.141 56.144 56.287 -0.004 0.000 1.113 98 K CB 0.720 33.231 32.500 0.018 0.000 0.846 98 K HN 0.121 nan 8.250 nan 0.000 0.491 99 Q N 1.794 121.577 119.800 -0.029 0.000 2.079 99 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 99 Q C 1.281 177.248 176.000 -0.055 0.000 0.974 99 Q CA 1.559 57.331 55.803 -0.051 0.000 0.840 99 Q CB 0.246 28.946 28.738 -0.062 0.000 0.898 99 Q HN 0.186 nan 8.270 nan 0.000 0.430 100 K N -0.076 120.296 120.400 -0.047 0.000 2.103 100 K HA -0.210 4.110 4.320 0.000 0.000 0.207 100 K C 2.186 178.759 176.600 -0.044 0.000 1.048 100 K CA 1.720 57.976 56.287 -0.052 0.000 0.930 100 K CB 0.022 32.495 32.500 -0.044 0.000 0.716 100 K HN 0.196 nan 8.250 nan 0.000 0.444 101 Q N 0.250 120.036 119.800 -0.023 0.000 2.050 101 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 101 Q C 2.102 178.100 176.000 -0.003 0.000 0.980 101 Q CA 1.787 57.588 55.803 -0.003 0.000 0.840 101 Q CB -0.296 28.452 28.738 0.017 0.000 0.898 101 Q HN 0.359 nan 8.270 nan 0.000 0.424 102 A N 0.932 123.745 122.820 -0.012 0.000 1.883 102 A HA -0.288 4.032 4.320 0.000 0.000 0.217 102 A C 1.779 179.324 177.584 -0.065 0.000 1.186 102 A CA 2.008 54.026 52.037 -0.031 0.000 0.624 102 A CB -0.938 18.022 19.000 -0.067 0.000 0.822 102 A HN 0.499 nan 8.150 nan 0.000 0.444 103 N N -0.517 118.132 118.700 -0.085 0.000 2.223 103 N HA -0.064 4.676 4.740 0.000 0.000 0.185 103 N C 1.603 177.044 175.510 -0.114 0.000 1.016 103 N CA 1.066 54.050 53.050 -0.109 0.000 0.863 103 N CB -0.235 38.182 38.487 -0.116 0.000 0.983 103 N HN 0.447 nan 8.380 nan 0.000 0.429 104 L N 0.162 121.330 121.223 -0.092 0.000 2.109 104 L HA -0.092 4.248 4.340 0.000 0.000 0.207 104 L C 2.110 178.969 176.870 -0.020 0.000 1.086 104 L CA 0.574 55.356 54.840 -0.097 0.000 0.760 104 L CB -0.169 41.862 42.059 -0.046 0.000 0.910 104 L HN 0.056 nan 8.230 nan 0.000 0.437 105 V N 0.025 119.946 119.914 0.012 0.000 2.358 105 V HA -0.268 3.852 4.120 0.000 0.000 0.246 105 V C 2.347 178.479 176.094 0.063 0.000 1.047 105 V CA 1.530 63.865 62.300 0.059 0.000 1.035 105 V CB -0.288 31.577 31.823 0.069 0.000 0.658 105 V HN 0.332 nan 8.190 nan 0.000 0.452 106 L N -0.223 121.003 121.223 0.005 0.000 2.083 106 L HA -0.223 4.117 4.340 0.000 0.000 0.209 106 L C 2.565 179.483 176.870 0.079 0.000 1.083 106 L CA 1.838 56.691 54.840 0.022 0.000 0.752 106 L CB -0.604 41.387 42.059 -0.113 0.000 0.899 106 L HN 0.305 nan 8.230 nan 0.000 0.433 107 K N 0.787 121.177 120.400 -0.017 0.000 2.026 107 K HA -0.180 4.140 4.320 0.000 0.000 0.208 107 K C 2.120 178.782 176.600 0.103 0.000 1.048 107 K CA 1.441 57.678 56.287 -0.084 0.000 0.929 107 K CB -0.086 32.189 32.500 -0.375 0.000 0.713 107 K HN 0.193 nan 8.250 nan 0.000 0.439 108 I N 1.248 121.939 120.570 0.203 0.000 2.179 108 I HA -0.313 3.857 4.170 0.000 0.000 0.242 108 I C 2.225 178.478 176.117 0.227 0.000 1.088 108 I CA 0.769 62.267 61.300 0.331 0.000 1.357 108 I CB -0.263 37.890 38.000 0.254 0.000 1.051 108 I HN 0.207 nan 8.210 nan 0.000 0.409 109 I N 1.031 121.714 120.570 0.188 0.000 2.091 109 I HA -0.318 3.852 4.170 0.000 0.000 0.239 109 I C 2.494 178.699 176.117 0.147 0.000 1.061 109 I CA 1.952 63.358 61.300 0.176 0.000 1.317 109 I CB -1.325 36.814 38.000 0.232 0.000 1.031 109 I HN 0.359 nan 8.210 nan 0.000 0.401 110 E N -0.090 120.199 120.200 0.148 0.000 2.209 110 E HA -0.275 4.075 4.350 0.000 0.000 0.196 110 E C 1.917 178.587 176.600 0.117 0.000 0.993 110 E CA 0.925 57.380 56.400 0.091 0.000 0.819 110 E CB -0.131 29.622 29.700 0.089 0.000 0.745 110 E HN 0.398 nan 8.360 nan 0.000 0.477 111 Q N 0.265 120.174 119.800 0.180 0.000 2.360 111 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 111 Q C 1.688 177.781 176.000 0.156 0.000 0.915 111 Q CA 0.030 55.955 55.803 0.203 0.000 0.943 111 Q CB 0.205 29.167 28.738 0.373 0.000 1.064 111 Q HN 0.264 nan 8.270 nan 0.000 0.511 112 L N 0.526 121.836 121.223 0.145 0.000 1.990 112 L HA -0.204 4.136 4.340 0.000 0.000 0.213 112 L C -0.703 176.254 176.870 0.145 0.000 1.072 112 L CA 1.719 56.644 54.840 0.141 0.000 0.755 112 L CB -1.338 40.803 42.059 0.136 0.000 0.889 112 L HN 0.231 nan 8.230 nan 0.000 0.432 113 P HA -0.204 nan 4.420 nan 0.000 0.215 113 P C 1.883 179.255 177.300 0.119 0.000 1.157 113 P CA 1.766 64.930 63.100 0.107 0.000 0.874 113 P CB 0.013 31.760 31.700 0.078 0.000 0.790 114 S N -1.143 114.625 115.700 0.113 0.000 2.423 114 S HA -0.118 4.352 4.470 0.000 0.000 0.231 114 S C 1.907 176.589 174.600 0.136 0.000 1.014 114 S CA 1.175 59.440 58.200 0.110 0.000 0.965 114 S CB -0.926 62.331 63.200 0.095 0.000 0.785 114 S HN 0.065 nan 8.310 nan 0.000 0.495 115 A N 1.099 124.014 122.820 0.158 0.000 2.014 115 A HA 0.031 4.351 4.320 0.000 0.000 0.218 115 A C 2.069 179.906 177.584 0.422 0.000 1.163 115 A CA 1.464 53.634 52.037 0.220 0.000 0.652 115 A CB -0.504 18.593 19.000 0.162 0.000 0.808 115 A HN 0.626 nan 8.150 nan 0.000 0.449 116 K N -0.044 120.565 120.400 0.348 0.000 2.296 116 K HA -0.082 4.238 4.320 0.000 0.000 0.200 116 K C 1.516 178.302 176.600 0.310 0.000 1.048 116 K CA 1.279 57.776 56.287 0.351 0.000 0.966 116 K CB -0.069 32.545 32.500 0.190 0.000 0.754 116 K HN 0.615 nan 8.250 nan 0.000 0.466 117 E N -0.142 120.206 120.200 0.247 0.000 2.170 117 E HA -0.021 4.330 4.350 0.000 0.000 0.191 117 E C 0.212 176.956 176.600 0.240 0.000 0.981 117 E CA 0.231 56.744 56.400 0.189 0.000 0.830 117 E CB 0.476 30.247 29.700 0.119 0.000 0.775 117 E HN 0.011 nan 8.360 nan 0.000 0.470 118 S N -0.173 115.664 115.700 0.228 0.000 2.521 118 S HA 0.252 4.722 4.470 0.000 0.000 0.295 118 S C -2.287 172.271 174.600 -0.070 0.000 1.098 118 S CA -1.969 56.306 58.200 0.126 0.000 0.999 118 S CB 1.419 64.651 63.200 0.054 0.000 1.034 118 S HN -0.259 nan 8.310 nan 0.000 0.483 119 P HA -0.002 nan 4.420 nan 0.000 0.217 119 P C 0.621 177.741 177.300 -0.300 0.000 1.151 119 P CA 0.816 63.551 63.100 -0.609 0.000 0.828 119 P CB 0.149 31.661 31.700 -0.313 0.000 0.788 120 D N -0.418 119.890 120.400 -0.153 0.000 2.144 120 D HA -0.150 4.490 4.640 0.000 0.000 0.200 120 D C 1.884 178.107 176.300 -0.129 0.000 0.978 120 D CA 1.206 55.137 54.000 -0.114 0.000 0.833 120 D CB -0.130 40.629 40.800 -0.068 0.000 0.961 120 D HN 0.071 nan 8.370 nan 0.000 0.470 121 K N 0.755 121.093 120.400 -0.103 0.000 2.001 121 K HA -0.113 4.207 4.320 0.000 0.000 0.208 121 K C 1.949 178.437 176.600 -0.187 0.000 1.048 121 K CA 0.635 56.850 56.287 -0.119 0.000 0.932 121 K CB -0.913 31.567 32.500 -0.034 0.000 0.715 121 K HN 0.026 nan 8.250 nan 0.000 0.437 122 F N 0.761 120.531 119.950 -0.300 0.000 2.087 122 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 122 F C 1.857 177.450 175.800 -0.346 0.000 1.100 122 F CA 1.536 59.344 58.000 -0.321 0.000 1.226 122 F CB -0.299 38.379 39.000 -0.536 0.000 0.983 122 F HN 0.095 nan 8.300 nan 0.000 0.479 123 L N 0.713 121.832 121.223 -0.174 0.000 2.141 123 L HA -0.198 4.143 4.340 0.000 0.000 0.209 123 L C 2.255 178.903 176.870 -0.370 0.000 1.094 123 L CA 2.153 56.854 54.840 -0.233 0.000 0.763 123 L CB -1.205 40.769 42.059 -0.142 0.000 0.908 123 L HN 0.411 nan 8.230 nan 0.000 0.437 124 E N -0.728 119.224 120.200 -0.413 0.000 2.077 124 E HA -0.184 4.166 4.350 0.000 0.000 0.193 124 E C 2.113 178.068 176.600 -1.074 0.000 0.989 124 E CA 1.638 57.688 56.400 -0.584 0.000 0.800 124 E CB 0.165 29.563 29.700 -0.504 0.000 0.746 124 E HN 0.357 nan 8.360 nan 0.000 0.452 125 V N 0.639 119.924 119.914 -1.049 0.000 2.407 125 V HA -0.310 3.810 4.120 0.000 0.000 0.248 125 V C 2.540 178.230 176.094 -0.673 0.000 1.055 125 V CA 1.563 63.211 62.300 -1.087 0.000 1.049 125 V CB -0.546 30.889 31.823 -0.647 0.000 0.662 125 V HN 0.525 nan 8.190 nan 0.000 0.455 126 C N -0.015 118.911 119.300 -0.624 0.000 2.411 126 C HA -0.158 4.302 4.460 0.000 0.000 0.279 126 C C 2.950 177.769 174.990 -0.284 0.000 1.288 126 C CA 1.640 60.396 59.018 -0.436 0.000 1.764 126 C CB -1.356 26.125 27.740 -0.433 0.000 1.974 126 C HN 0.625 nan 8.230 nan 0.000 0.498 127 T N -0.253 114.095 114.554 -0.344 0.000 2.833 127 T HA -0.152 4.198 4.350 0.000 0.000 0.269 127 T C 1.384 176.096 174.700 0.020 0.000 1.054 127 T CA 1.241 63.232 62.100 -0.183 0.000 1.135 127 T CB -0.208 68.532 68.868 -0.213 0.000 0.869 127 T HN 0.640 nan 8.240 nan 0.000 0.466 128 W N 0.649 121.900 121.300 -0.081 0.000 2.518 128 W HA 0.214 4.873 4.660 -0.002 0.000 0.273 128 W C 2.138 178.621 176.519 -0.059 0.000 1.247 128 W CA -0.610 56.698 57.345 -0.061 0.000 1.288 128 W CB -1.438 27.988 29.460 -0.055 0.000 1.107 128 W HN 0.105 nan 8.180 nan 0.000 0.586 129 V N 0.906 120.884 119.914 0.106 0.000 2.358 129 V HA -0.258 3.862 4.120 0.000 0.000 0.246 129 V C 2.015 178.125 176.094 0.025 0.000 1.047 129 V CA 2.144 64.468 62.300 0.039 0.000 1.035 129 V CB -0.737 31.063 31.823 -0.038 0.000 0.658 129 V HN -0.052 nan 8.190 nan 0.000 0.452 130 D N -0.197 120.208 120.400 0.007 0.000 2.123 130 D HA -0.215 4.426 4.640 0.000 0.000 0.196 130 D C 2.293 178.608 176.300 0.026 0.000 0.992 130 D CA 1.338 55.340 54.000 0.004 0.000 0.833 130 D CB -0.256 40.539 40.800 -0.008 0.000 0.954 130 D HN 0.521 nan 8.370 nan 0.000 0.455 131 Q N -0.069 119.765 119.800 0.057 0.000 2.124 131 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 131 Q C 2.504 178.522 176.000 0.031 0.000 0.977 131 Q CA 0.657 56.489 55.803 0.049 0.000 0.850 131 Q CB 0.000 28.781 28.738 0.071 0.000 0.901 131 Q HN 0.360 nan 8.270 nan 0.000 0.429 132 I N 0.540 121.134 120.570 0.040 0.000 2.179 132 I HA -0.287 3.883 4.170 0.000 0.000 0.242 132 I C 2.417 178.543 176.117 0.015 0.000 1.088 132 I CA 1.008 62.324 61.300 0.027 0.000 1.357 132 I CB -0.400 37.623 38.000 0.038 0.000 1.051 132 I HN 0.166 nan 8.210 nan 0.000 0.409 133 A N 0.660 123.489 122.820 0.014 0.000 1.933 133 A HA -0.156 4.164 4.320 0.000 0.000 0.218 133 A C 2.491 180.076 177.584 0.001 0.000 1.175 133 A CA 1.826 53.866 52.037 0.005 0.000 0.628 133 A CB -0.766 18.234 19.000 0.001 0.000 0.814 133 A HN 0.447 nan 8.150 nan 0.000 0.444 134 A N -0.677 122.145 122.820 0.003 0.000 2.015 134 A HA 0.101 4.421 4.320 0.000 0.000 0.219 134 A C 2.069 179.651 177.584 -0.004 0.000 1.163 134 A CA 1.209 53.246 52.037 -0.001 0.000 0.646 134 A CB -0.430 18.571 19.000 0.002 0.000 0.806 134 A HN 0.470 nan 8.150 nan 0.000 0.448 135 L N -0.431 120.790 121.223 -0.003 0.000 2.179 135 L HA -0.026 4.314 4.340 0.000 0.000 0.208 135 L C 0.612 177.476 176.870 -0.010 0.000 1.096 135 L CA 0.026 54.861 54.840 -0.008 0.000 0.779 135 L CB -0.417 41.638 42.059 -0.007 0.000 0.922 135 L HN 0.314 nan 8.230 nan 0.000 0.443 136 N N 0.032 118.727 118.700 -0.008 0.000 2.347 136 N HA 0.027 4.767 4.740 0.000 0.000 0.253 136 N C -0.287 175.213 175.510 -0.016 0.000 1.274 136 N CA -0.120 52.922 53.050 -0.013 0.000 0.941 136 N CB 0.271 38.752 38.487 -0.010 0.000 1.200 136 N HN -0.089 nan 8.380 nan 0.000 0.514 137 D N -0.262 120.126 120.400 -0.021 0.000 2.896 137 D HA 0.008 4.648 4.640 0.000 0.000 0.240 137 D C -0.242 176.046 176.300 -0.018 0.000 1.193 137 D CA 0.143 54.130 54.000 -0.021 0.000 0.983 137 D CB -0.535 40.248 40.800 -0.027 0.000 1.074 137 D HN 0.164 nan 8.370 nan 0.000 0.496 138 S N 0.628 116.319 115.700 -0.014 0.000 2.498 138 S HA 0.066 4.536 4.470 0.000 0.000 0.281 138 S C 1.142 175.735 174.600 -0.011 0.000 1.265 138 S CA 0.111 58.304 58.200 -0.011 0.000 1.071 138 S CB 0.488 63.683 63.200 -0.008 0.000 0.894 138 S HN 0.223 nan 8.310 nan 0.000 0.491 139 K N 1.942 122.336 120.400 -0.011 0.000 2.502 139 K HA 0.092 4.412 4.320 0.000 0.000 0.211 139 K C 0.870 177.465 176.600 -0.007 0.000 1.259 139 K CA 0.370 56.651 56.287 -0.010 0.000 0.983 139 K CB 0.737 33.230 32.500 -0.012 0.000 1.054 139 K HN 0.691 nan 8.250 nan 0.000 0.572 140 T N -1.403 113.148 114.554 -0.006 0.000 3.339 140 T HA 0.277 4.627 4.350 0.000 0.000 0.292 140 T C 0.038 174.737 174.700 -0.001 0.000 1.012 140 T CA -0.576 61.522 62.100 -0.003 0.000 0.937 140 T CB 0.165 69.032 68.868 -0.003 0.000 1.164 140 T HN -0.091 nan 8.240 nan 0.000 0.509 141 R N 1.146 121.645 120.500 -0.002 0.000 2.643 141 R HA 0.376 4.716 4.340 0.000 0.000 0.270 141 R C 0.762 177.063 176.300 0.002 0.000 1.061 141 R CA 0.148 56.247 56.100 -0.000 0.000 1.107 141 R CB 0.544 30.842 30.300 -0.003 0.000 0.999 141 R HN 0.259 nan 8.270 nan 0.000 0.460 142 K N 0.495 120.899 120.400 0.005 0.000 2.494 142 K HA 0.124 4.444 4.320 0.000 0.000 0.201 142 K C -0.230 176.377 176.600 0.011 0.000 1.338 142 K CA 0.242 56.534 56.287 0.010 0.000 0.935 142 K CB 0.768 33.277 32.500 0.016 0.000 1.514 142 K HN 0.487 nan 8.250 nan 0.000 0.490 143 T N 2.704 117.267 114.554 0.015 0.000 2.749 143 T HA 0.208 4.558 4.350 0.000 0.000 0.295 143 T C 0.101 174.789 174.700 -0.021 0.000 0.936 143 T CA -0.263 61.844 62.100 0.013 0.000 1.060 143 T CB 1.260 70.157 68.868 0.049 0.000 0.904 143 T HN 0.311 nan 8.240 nan 0.000 0.500 144 T N -1.207 113.323 114.554 -0.041 0.000 2.858 144 T HA 0.450 4.800 4.350 0.000 0.000 0.285 144 T C 1.697 176.337 174.700 -0.100 0.000 1.052 144 T CA -0.231 61.833 62.100 -0.061 0.000 1.009 144 T CB 1.214 70.058 68.868 -0.041 0.000 1.241 144 T HN 0.349 nan 8.240 nan 0.000 0.542 145 S N -0.049 115.586 115.700 -0.109 0.000 2.399 145 S HA -0.133 4.337 4.470 0.000 0.000 0.231 145 S C 1.610 176.149 174.600 -0.102 0.000 1.022 145 S CA 0.876 58.994 58.200 -0.137 0.000 0.983 145 S CB -0.716 62.399 63.200 -0.142 0.000 0.803 145 S HN 0.693 nan 8.310 nan 0.000 0.480 146 E N 1.691 121.849 120.200 -0.070 0.000 2.077 146 E HA -0.110 4.240 4.350 0.000 0.000 0.193 146 E C 2.552 179.130 176.600 -0.037 0.000 0.989 146 E CA 1.881 58.253 56.400 -0.046 0.000 0.800 146 E CB -0.978 28.704 29.700 -0.031 0.000 0.746 146 E HN 0.909 nan 8.360 nan 0.000 0.452 147 T N -0.740 113.792 114.554 -0.038 0.000 2.788 147 T HA -0.082 4.269 4.350 0.000 0.000 0.268 147 T C 2.178 176.865 174.700 -0.022 0.000 1.044 147 T CA 1.194 63.288 62.100 -0.011 0.000 1.139 147 T CB -0.564 68.309 68.868 0.007 0.000 0.867 147 T HN -0.054 nan 8.240 nan 0.000 0.454 148 V N 1.395 121.237 119.914 -0.119 0.000 2.453 148 V HA -0.041 4.079 4.120 0.000 0.000 0.247 148 V C 2.902 178.975 176.094 -0.035 0.000 1.048 148 V CA 1.614 63.808 62.300 -0.177 0.000 1.049 148 V CB -0.764 30.889 31.823 -0.284 0.000 0.672 148 V HN 0.420 nan 8.190 nan 0.000 0.457 149 R N 0.386 120.861 120.500 -0.042 0.000 2.073 149 R HA -0.158 4.182 4.340 0.000 0.000 0.234 149 R C 2.338 178.639 176.300 0.000 0.000 1.134 149 R CA 1.654 57.739 56.100 -0.026 0.000 0.952 149 R CB -0.452 29.825 30.300 -0.038 0.000 0.850 149 R HN 0.480 nan 8.270 nan 0.000 0.433 150 A N 0.087 122.912 122.820 0.008 0.000 1.940 150 A HA -0.114 4.206 4.320 0.000 0.000 0.219 150 A C 2.218 179.827 177.584 0.042 0.000 1.176 150 A CA 1.604 53.653 52.037 0.021 0.000 0.631 150 A CB -0.442 18.571 19.000 0.021 0.000 0.814 150 A HN 0.243 nan 8.150 nan 0.000 0.446 151 V N -0.043 119.916 119.914 0.074 0.000 2.453 151 V HA -0.191 3.929 4.120 0.000 0.000 0.247 151 V C 2.511 178.659 176.094 0.089 0.000 1.048 151 V CA 1.643 64.005 62.300 0.104 0.000 1.049 151 V CB -0.627 31.322 31.823 0.210 0.000 0.672 151 V HN 0.556 nan 8.190 nan 0.000 0.457 152 L N -0.714 120.555 121.223 0.077 0.000 2.027 152 L HA -0.073 4.267 4.340 0.000 0.000 0.206 152 L C 1.289 178.182 176.870 0.038 0.000 1.074 152 L CA 0.891 55.766 54.840 0.058 0.000 0.745 152 L CB -0.606 41.461 42.059 0.013 0.000 0.898 152 L HN 0.358 nan 8.230 nan 0.000 0.433 153 D N 0.000 120.415 120.400 0.025 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.010 54.000 0.017 0.000 0.868 153 D CB 0.000 40.806 40.800 0.010 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683