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 1qzu_1_B DATA FIRST_RESID 16 DATA SEQUENCE RKFHVLVGVT GSVAALKLPL LVSKLLXXXG LEVAVVTTER AKHFYSPQDI DATA SEQUENCE PVTLYSDADE WEMWKSRSDP VLHIDLRRWA DLLLVAPLDA NTLGKVASGI DATA SEQUENCE cDNLLTcVMR AWDRSKPLLF CPAMNTAMWE HPITAQQVDQ LKAFGYVEIP DATA SEQUENCE XXXXXXXXXX XXXXXXXXVG TIVDKV 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.194 176.300 -0.177 0.000 0.893 16 R CA 0.000 56.034 56.100 -0.110 0.000 0.921 16 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 17 K N -1.738 118.568 120.400 -0.156 0.000 7.179 17 K HA 0.500 4.820 4.320 0.000 0.000 0.702 17 K C 0.380 176.786 176.600 -0.323 0.000 2.556 17 K CA 1.160 57.350 56.287 -0.162 0.000 1.884 17 K CB -2.934 29.516 32.500 -0.084 0.000 2.172 17 K HN 2.277 nan 8.250 nan 0.000 0.261 18 F N 3.371 123.180 119.950 -0.236 0.000 2.518 18 F HA 0.519 5.046 4.527 0.000 0.000 0.359 18 F C 0.881 176.499 175.800 -0.304 0.000 1.118 18 F CA 0.293 58.124 58.000 -0.281 0.000 1.287 18 F CB 0.389 39.308 39.000 -0.135 0.000 1.132 18 F HN 0.802 nan 8.300 nan 0.000 0.587 19 H N 3.158 122.030 119.070 -0.329 0.000 2.685 19 H HA 0.521 5.077 4.556 0.000 0.000 0.286 19 H C -0.725 174.394 175.328 -0.347 0.000 1.102 19 H CA -0.576 55.095 56.048 -0.629 0.000 1.254 19 H CB 0.914 29.770 29.762 -1.511 0.000 1.397 19 H HN 0.515 nan 8.280 nan 0.000 0.473 20 V N 4.889 124.834 119.914 0.052 0.000 2.435 20 V HA 0.141 4.261 4.120 0.000 0.000 0.290 20 V C -0.149 176.122 176.094 0.294 0.000 1.030 20 V CA -0.837 61.545 62.300 0.138 0.000 0.881 20 V CB 2.296 34.179 31.823 0.100 0.000 0.983 20 V HN 0.374 nan 8.190 nan 0.000 0.445 21 L N 6.412 127.799 121.223 0.274 0.000 2.298 21 L HA 0.590 4.930 4.340 0.000 0.000 0.284 21 L C -0.379 176.554 176.870 0.105 0.000 1.013 21 L CA -0.057 54.946 54.840 0.272 0.000 0.824 21 L CB 1.592 43.823 42.059 0.286 0.000 1.221 21 L HN 0.439 nan 8.230 nan 0.000 0.418 22 V N 5.058 125.026 119.914 0.091 0.000 2.383 22 V HA 0.646 4.766 4.120 0.000 0.000 0.275 22 V C 0.808 176.910 176.094 0.013 0.000 1.036 22 V CA -0.339 61.980 62.300 0.033 0.000 0.889 22 V CB 1.096 32.932 31.823 0.021 0.000 0.985 22 V HN 0.898 nan 8.190 nan 0.000 0.459 23 G N 3.964 112.755 108.800 -0.014 0.000 2.348 23 G HA2 0.601 4.561 3.960 0.000 0.000 0.312 23 G HA3 0.601 4.561 3.960 0.000 0.000 0.312 23 G C -0.977 173.926 174.900 0.004 0.000 1.126 23 G CA -0.340 44.752 45.100 -0.014 0.000 0.865 23 G HN 0.566 nan 8.290 nan 0.000 0.474 24 V N 1.406 121.341 119.914 0.036 0.000 2.656 24 V HA 0.729 4.849 4.120 0.000 0.000 0.307 24 V C 0.458 176.617 176.094 0.108 0.000 1.051 24 V CA -0.582 61.759 62.300 0.068 0.000 0.893 24 V CB 1.603 33.473 31.823 0.079 0.000 0.999 24 V HN 1.131 nan 8.190 nan 0.000 0.426 25 T N 0.079 114.696 114.554 0.105 0.000 2.807 25 T HA 0.569 4.919 4.350 0.000 0.000 0.277 25 T C 0.862 175.664 174.700 0.171 0.000 1.006 25 T CA -0.058 62.109 62.100 0.112 0.000 1.006 25 T CB 1.685 70.588 68.868 0.060 0.000 1.274 25 T HN 0.914 nan 8.240 nan 0.000 0.569 26 G N 0.657 109.560 108.800 0.171 0.000 3.397 26 G HA2 0.364 4.324 3.960 0.000 0.000 0.248 26 G HA3 0.364 4.324 3.960 0.000 0.000 0.248 26 G C 0.194 175.211 174.900 0.196 0.000 1.284 26 G CA -0.226 45.044 45.100 0.283 0.000 1.570 26 G HN 0.769 nan 8.290 nan 0.000 0.587 27 S N -0.789 114.888 115.700 -0.039 0.000 2.509 27 S HA 0.291 4.761 4.470 0.000 0.000 0.297 27 S C 1.530 175.614 174.600 -0.860 0.000 1.118 27 S CA -0.737 57.289 58.200 -0.290 0.000 1.074 27 S CB 1.670 64.788 63.200 -0.137 0.000 1.038 27 S HN 0.062 nan 8.310 nan 0.000 0.498 28 V N 4.577 123.896 119.914 -0.993 0.000 2.660 28 V HA -0.202 3.918 4.120 0.000 0.000 0.257 28 V C 2.670 178.441 176.094 -0.537 0.000 1.088 28 V CA 2.182 63.819 62.300 -1.105 0.000 1.106 28 V CB -1.736 29.831 31.823 -0.427 0.000 0.686 28 V HN 0.912 nan 8.190 nan 0.000 0.481 29 A N 0.461 123.078 122.820 -0.339 0.000 1.978 29 A HA -0.124 4.196 4.320 0.000 0.000 0.220 29 A C 2.434 179.962 177.584 -0.093 0.000 1.170 29 A CA 1.865 53.806 52.037 -0.160 0.000 0.636 29 A CB -0.685 18.250 19.000 -0.108 0.000 0.810 29 A HN 0.654 nan 8.150 nan 0.000 0.448 30 A N -0.819 121.952 122.820 -0.082 0.000 2.131 30 A HA -0.036 4.284 4.320 0.000 0.000 0.220 30 A C 1.927 179.607 177.584 0.160 0.000 1.158 30 A CA 1.535 53.623 52.037 0.085 0.000 0.665 30 A CB -0.516 18.653 19.000 0.282 0.000 0.795 30 A HN 0.459 nan 8.150 nan 0.000 0.460 31 L N -0.192 121.102 121.223 0.119 0.000 2.043 31 L HA -0.183 4.157 4.340 0.000 0.000 0.212 31 L C 2.813 179.743 176.870 0.099 0.000 1.075 31 L CA 2.731 57.673 54.840 0.171 0.000 0.752 31 L CB -0.663 41.461 42.059 0.108 0.000 0.891 31 L HN 0.468 nan 8.230 nan 0.000 0.432 32 K N -0.813 119.609 120.400 0.036 0.000 2.444 32 K HA 0.096 4.416 4.320 0.000 0.000 0.193 32 K C 1.676 178.270 176.600 -0.010 0.000 1.024 32 K CA 0.801 57.095 56.287 0.011 0.000 1.077 32 K CB -1.110 31.386 32.500 -0.008 0.000 0.833 32 K HN 0.346 nan 8.250 nan 0.000 0.517 33 L N 0.908 122.117 121.223 -0.023 0.000 2.043 33 L HA -0.093 4.247 4.340 0.000 0.000 0.212 33 L C -0.950 175.858 176.870 -0.103 0.000 1.075 33 L CA 2.288 57.071 54.840 -0.095 0.000 0.752 33 L CB -0.871 41.054 42.059 -0.224 0.000 0.891 33 L HN 0.195 nan 8.230 nan 0.000 0.432 34 P HA -0.190 nan 4.420 nan 0.000 0.214 34 P C 2.248 179.529 177.300 -0.031 0.000 1.163 34 P CA 2.870 65.940 63.100 -0.050 0.000 0.889 34 P CB -0.390 31.308 31.700 -0.004 0.000 0.790 35 L N -0.462 120.751 121.223 -0.017 0.000 1.997 35 L HA -0.222 4.118 4.340 0.000 0.000 0.216 35 L C 2.546 179.407 176.870 -0.015 0.000 1.074 35 L CA 2.820 57.653 54.840 -0.011 0.000 0.763 35 L CB -2.478 39.576 42.059 -0.009 0.000 0.890 35 L HN 0.023 nan 8.230 nan 0.000 0.434 36 L N -0.193 121.017 121.223 -0.022 0.000 1.990 36 L HA -0.147 4.193 4.340 0.000 0.000 0.213 36 L C 2.710 179.572 176.870 -0.014 0.000 1.072 36 L CA 2.740 57.568 54.840 -0.019 0.000 0.755 36 L CB -0.734 41.309 42.059 -0.027 0.000 0.889 36 L HN 0.427 nan 8.230 nan 0.000 0.432 37 V N -1.419 118.480 119.914 -0.025 0.000 2.255 37 V HA -0.284 3.836 4.120 0.000 0.000 0.247 37 V C 2.600 178.695 176.094 0.001 0.000 1.051 37 V CA 3.421 65.713 62.300 -0.014 0.000 1.018 37 V CB -1.638 nan 31.823 nan 0.000 0.641 37 V HN 0.627 nan 8.190 nan 0.000 0.445 38 S N 0.237 115.935 115.700 -0.003 0.000 2.399 38 S HA -0.080 4.390 4.470 0.000 0.000 0.231 38 S C 2.219 176.823 174.600 0.007 0.000 1.022 38 S CA 2.932 61.135 58.200 0.004 0.000 0.983 38 S CB -0.548 nan 63.200 nan 0.000 0.803 38 S HN 0.988 nan 8.310 nan 0.000 0.480 39 K N 0.379 120.781 120.400 0.004 0.000 1.992 39 K HA 0.507 4.827 4.320 0.000 0.000 0.210 39 K C 2.593 179.199 176.600 0.010 0.000 1.036 39 K CA 1.573 57.862 56.287 0.005 0.000 0.946 39 K CB -1.923 30.577 32.500 0.000 0.000 0.742 39 K HN 1.073 nan 8.250 nan 0.000 0.442 40 L N 0.991 122.221 121.223 0.011 0.000 2.211 40 L HA 0.282 4.622 4.340 0.000 0.000 0.216 40 L C 2.349 179.236 176.870 0.029 0.000 1.092 40 L CA 2.680 57.532 54.840 0.020 0.000 0.767 40 L CB -2.348 39.726 42.059 0.024 0.000 0.894 40 L HN 0.892 nan 8.230 nan 0.000 0.437 46 L N -0.732 120.495 121.223 0.007 0.000 2.267 46 L HA 1.022 5.362 4.340 0.000 0.000 0.264 46 L C -0.649 176.251 176.870 0.050 0.000 1.021 46 L CA -1.222 53.621 54.840 0.005 0.000 0.861 46 L CB 1.530 43.588 42.059 -0.001 0.000 1.443 46 L HN 0.178 nan 8.230 nan 0.000 0.475 47 E N 0.304 120.557 120.200 0.088 0.000 2.234 47 E HA 0.685 5.035 4.350 0.000 0.000 0.266 47 E C -1.596 175.174 176.600 0.284 0.000 0.877 47 E CA -0.789 55.726 56.400 0.192 0.000 0.758 47 E CB 2.339 32.199 29.700 0.266 0.000 1.170 47 E HN 0.476 nan 8.360 nan 0.000 0.415 48 V N 1.141 121.219 119.914 0.274 0.000 3.158 48 V HA 0.974 5.094 4.120 0.000 0.000 0.315 48 V C -0.431 175.847 176.094 0.308 0.000 1.148 48 V CA -0.599 61.891 62.300 0.316 0.000 1.042 48 V CB 1.680 33.610 31.823 0.178 0.000 1.101 48 V HN 0.988 nan 8.190 nan 0.000 0.448 49 A N 0.497 123.483 122.820 0.275 0.000 2.555 49 A HA 0.777 5.097 4.320 0.000 0.000 0.297 49 A C -1.501 176.169 177.584 0.143 0.000 1.060 49 A CA -0.427 51.705 52.037 0.159 0.000 0.710 49 A CB 1.674 20.716 19.000 0.071 0.000 1.282 49 A HN 0.717 nan 8.150 nan 0.000 0.399 50 V N 1.342 121.313 119.914 0.094 0.000 2.581 50 V HA 0.663 4.783 4.120 0.000 0.000 0.303 50 V C -0.335 175.833 176.094 0.124 0.000 1.041 50 V CA -0.662 61.682 62.300 0.073 0.000 0.907 50 V CB 1.712 33.532 31.823 -0.005 0.000 0.994 50 V HN 0.721 nan 8.190 nan 0.000 0.442 51 V N 3.811 123.789 119.914 0.106 0.000 2.407 51 V HA 0.567 4.687 4.120 0.000 0.000 0.291 51 V C 0.284 176.435 176.094 0.095 0.000 1.018 51 V CA -0.239 62.134 62.300 0.120 0.000 0.842 51 V CB 2.061 33.928 31.823 0.074 0.000 0.996 51 V HN 1.115 nan 8.190 nan 0.000 0.426 52 T N 1.015 115.644 114.554 0.125 0.000 2.938 52 T HA 0.738 5.088 4.350 0.000 0.000 0.285 52 T C 0.143 174.909 174.700 0.110 0.000 1.028 52 T CA -0.517 61.668 62.100 0.142 0.000 1.005 52 T CB 1.880 70.894 68.868 0.243 0.000 1.157 52 T HN 0.668 nan 8.240 nan 0.000 0.550 53 T N -1.415 113.208 114.554 0.115 0.000 2.923 53 T HA 0.476 4.826 4.350 0.000 0.000 0.281 53 T C 0.841 175.593 174.700 0.087 0.000 0.995 53 T CA -0.840 61.311 62.100 0.086 0.000 0.985 53 T CB 1.237 70.153 68.868 0.080 0.000 1.114 53 T HN 0.511 nan 8.240 nan 0.000 0.548 54 E N 0.375 120.612 120.200 0.062 0.000 2.015 54 E HA -0.052 4.298 4.350 0.000 0.000 0.191 54 E C 2.359 178.983 176.600 0.040 0.000 0.991 54 E CA 0.846 57.271 56.400 0.041 0.000 0.802 54 E CB -0.240 29.477 29.700 0.028 0.000 0.759 54 E HN 0.432 nan 8.360 nan 0.000 0.447 55 R N 0.815 121.346 120.500 0.052 0.000 2.117 55 R HA -0.078 4.262 4.340 0.000 0.000 0.243 55 R C 2.188 178.563 176.300 0.125 0.000 1.143 55 R CA 1.168 57.303 56.100 0.059 0.000 0.968 55 R CB -1.257 29.076 30.300 0.055 0.000 0.863 55 R HN 0.210 nan 8.270 nan 0.000 0.444 56 A N 1.407 124.343 122.820 0.193 0.000 1.927 56 A HA -0.266 4.054 4.320 0.000 0.000 0.220 56 A C 2.341 180.048 177.584 0.205 0.000 1.185 56 A CA 2.979 55.215 52.037 0.333 0.000 0.639 56 A CB -0.787 18.406 19.000 0.322 0.000 0.820 56 A HN 0.416 nan 8.150 nan 0.000 0.451 57 K N -0.565 119.804 120.400 -0.052 0.000 2.589 57 K HA -0.164 4.156 4.320 0.000 0.000 0.195 57 K C 1.589 177.934 176.600 -0.426 0.000 1.040 57 K CA 1.571 57.568 56.287 -0.482 0.000 0.950 57 K CB -1.183 31.127 32.500 -0.318 0.000 0.781 57 K HN 0.836 nan 8.250 nan 0.000 0.486 58 H N -1.682 117.157 119.070 -0.386 0.000 2.548 58 H HA 0.173 4.729 4.556 0.000 0.000 0.265 58 H C 0.152 174.996 175.328 -0.807 0.000 0.969 58 H CA 0.657 56.348 56.048 -0.594 0.000 1.155 58 H CB 0.282 29.621 29.762 -0.704 0.000 1.394 58 H HN 0.485 nan 8.280 nan 0.000 0.570 59 F N -0.727 119.227 119.950 0.006 0.000 2.706 59 F HA 0.141 4.668 4.527 0.000 0.000 0.308 59 F C -0.196 175.681 175.800 0.129 0.000 1.095 59 F CA -0.380 57.674 58.000 0.089 0.000 1.244 59 F CB 0.320 39.421 39.000 0.168 0.000 1.063 59 F HN 0.032 nan 8.300 nan 0.000 0.582 60 Y N -3.296 117.060 120.300 0.094 0.000 2.670 60 Y HA 0.750 5.300 4.550 0.000 0.000 0.334 60 Y C -0.791 175.109 175.900 -0.001 0.000 1.185 60 Y CA -2.143 55.990 58.100 0.054 0.000 1.053 60 Y CB 0.765 39.269 38.460 0.074 0.000 1.298 60 Y HN -0.317 nan 8.280 nan 0.000 0.459 61 S N 2.282 118.066 115.700 0.139 0.000 2.472 61 S HA 0.366 4.836 4.470 0.000 0.000 0.303 61 S C -2.213 172.512 174.600 0.209 0.000 1.099 61 S CA -1.337 56.876 58.200 0.021 0.000 1.077 61 S CB 1.811 65.016 63.200 0.008 0.000 1.031 61 S HN 0.639 nan 8.310 nan 0.000 0.487 62 P HA -0.268 nan 4.420 nan 0.000 0.216 62 P C 1.862 179.232 177.300 0.116 0.000 1.157 62 P CA 1.234 64.443 63.100 0.181 0.000 0.880 62 P CB 0.050 31.792 31.700 0.070 0.000 0.791 63 Q N -0.066 119.773 119.800 0.065 0.000 2.135 63 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 63 Q C 1.473 177.501 176.000 0.047 0.000 0.981 63 Q CA 2.501 58.328 55.803 0.040 0.000 0.856 63 Q CB -2.188 26.563 28.738 0.022 0.000 0.902 63 Q HN 0.359 nan 8.270 nan 0.000 0.425 64 D N 1.346 121.790 120.400 0.073 0.000 2.390 64 D HA 0.258 4.898 4.640 0.000 0.000 0.235 64 D C 0.610 176.934 176.300 0.040 0.000 1.040 64 D CA 0.406 54.444 54.000 0.063 0.000 0.923 64 D CB -0.186 40.667 40.800 0.088 0.000 0.886 64 D HN 0.368 nan 8.370 nan 0.000 0.532 65 I N 0.752 121.342 120.570 0.034 0.000 2.521 65 I HA 0.210 4.380 4.170 0.000 0.000 0.277 65 I C -2.070 174.047 176.117 0.000 0.000 1.054 65 I CA -2.000 59.296 61.300 -0.006 0.000 1.117 65 I CB 2.702 40.673 38.000 -0.049 0.000 1.217 65 I HN -0.073 nan 8.210 nan 0.000 0.469 66 P HA 0.092 nan 4.420 nan 0.000 0.262 66 P C -0.468 176.833 177.300 0.003 0.000 1.647 66 P CA 0.367 63.469 63.100 0.004 0.000 0.865 66 P CB 0.035 31.740 31.700 0.009 0.000 1.834 67 V N -1.485 118.424 119.914 -0.008 0.000 3.202 67 V HA 0.289 4.409 4.120 0.000 0.000 0.306 67 V C 0.266 176.326 176.094 -0.057 0.000 1.283 67 V CA -0.771 61.523 62.300 -0.011 0.000 1.065 67 V CB 1.712 33.543 31.823 0.013 0.000 1.079 67 V HN -0.093 nan 8.190 nan 0.000 0.448 68 T N 3.271 117.770 114.554 -0.093 0.000 2.817 68 T HA 0.357 4.707 4.350 0.000 0.000 0.295 68 T C -0.512 174.011 174.700 -0.295 0.000 0.958 68 T CA 0.379 62.333 62.100 -0.243 0.000 1.157 68 T CB 0.145 68.816 68.868 -0.328 0.000 0.898 68 T HN 0.425 nan 8.240 nan 0.000 0.536 69 L N 5.936 126.969 121.223 -0.316 0.000 2.280 69 L HA 0.465 4.805 4.340 0.000 0.000 0.287 69 L C -1.368 175.319 176.870 -0.305 0.000 1.023 69 L CA -0.813 53.911 54.840 -0.194 0.000 0.819 69 L CB 0.228 42.264 42.059 -0.038 0.000 1.212 69 L HN 0.546 nan 8.230 nan 0.000 0.420 70 Y N 3.135 123.423 120.300 -0.021 0.000 2.320 70 Y HA 0.628 5.178 4.550 0.000 0.000 0.334 70 Y C 0.706 176.610 175.900 0.007 0.000 1.055 70 Y CA -0.054 58.031 58.100 -0.025 0.000 1.143 70 Y CB 1.641 40.065 38.460 -0.060 0.000 1.193 70 Y HN 0.605 nan 8.280 nan 0.000 0.477 71 S N 1.669 117.458 115.700 0.149 0.000 2.638 71 S HA 0.172 4.642 4.470 0.000 0.000 0.302 71 S C 0.281 174.948 174.600 0.111 0.000 1.096 71 S CA -0.954 57.313 58.200 0.112 0.000 0.953 71 S CB 1.423 64.671 63.200 0.079 0.000 1.107 71 S HN 0.706 nan 8.310 nan 0.000 0.503 72 D N 2.100 122.563 120.400 0.105 0.000 2.160 72 D HA -0.226 4.414 4.640 0.000 0.000 0.189 72 D C 2.058 178.476 176.300 0.198 0.000 1.003 72 D CA 1.772 55.852 54.000 0.133 0.000 0.846 72 D CB -0.534 40.355 40.800 0.150 0.000 0.949 72 D HN 0.608 nan 8.370 nan 0.000 0.446 73 A N 1.577 124.512 122.820 0.192 0.000 1.997 73 A HA -0.242 4.078 4.320 0.000 0.000 0.221 73 A C 1.804 179.507 177.584 0.198 0.000 1.172 73 A CA 2.000 54.168 52.037 0.218 0.000 0.645 73 A CB -0.443 18.637 19.000 0.134 0.000 0.813 73 A HN 0.130 nan 8.150 nan 0.000 0.454 74 D N -0.677 119.807 120.400 0.139 0.000 2.149 74 D HA -0.170 4.470 4.640 0.000 0.000 0.198 74 D C 1.851 178.214 176.300 0.105 0.000 0.990 74 D CA 1.467 55.542 54.000 0.124 0.000 0.839 74 D CB -0.303 40.585 40.800 0.146 0.000 0.948 74 D HN 0.758 nan 8.370 nan 0.000 0.460 75 E N -0.113 120.103 120.200 0.026 0.000 2.007 75 E HA -0.174 4.176 4.350 0.000 0.000 0.194 75 E C 2.130 178.683 176.600 -0.079 0.000 0.999 75 E CA 1.106 57.426 56.400 -0.132 0.000 0.811 75 E CB -0.126 29.318 29.700 -0.426 0.000 0.762 75 E HN 0.319 nan 8.360 nan 0.000 0.450 76 W N 1.195 122.542 121.300 0.078 0.000 2.374 76 W HA -0.108 4.552 4.660 -0.000 0.000 0.288 76 W C 2.138 178.742 176.519 0.141 0.000 1.218 76 W CA 0.809 58.218 57.345 0.107 0.000 1.245 76 W CB -0.193 29.302 29.460 0.057 0.000 1.126 76 W HN 0.211 nan 8.180 nan 0.000 0.545 77 E N 0.503 120.890 120.200 0.312 0.000 2.265 77 E HA -0.195 4.155 4.350 0.000 0.000 0.196 77 E C 1.969 178.674 176.600 0.176 0.000 0.996 77 E CA 1.467 57.994 56.400 0.211 0.000 0.832 77 E CB -0.452 29.335 29.700 0.147 0.000 0.756 77 E HN 0.496 nan 8.360 nan 0.000 0.491 78 M N -1.820 117.888 119.600 0.180 0.000 2.495 78 M HA 0.198 4.678 4.480 0.000 0.000 0.237 78 M C 0.191 176.596 176.300 0.175 0.000 1.131 78 M CA 0.146 55.529 55.300 0.138 0.000 1.032 78 M CB 0.077 32.740 32.600 0.104 0.000 1.513 78 M HN -0.019 nan 8.290 nan 0.000 0.488 79 W N 1.838 123.178 121.300 0.067 0.000 2.471 79 W HA 0.549 5.209 4.660 0.000 0.000 0.318 79 W C 0.249 176.828 176.519 0.100 0.000 1.034 79 W CA 0.109 57.495 57.345 0.068 0.000 1.224 79 W CB 1.436 30.925 29.460 0.048 0.000 1.335 79 W HN 0.056 nan 8.180 nan 0.000 0.452 80 K N 2.820 122.891 120.400 -0.548 0.000 2.529 80 K HA 0.599 4.919 4.320 0.000 0.000 0.215 80 K C 0.185 176.220 176.600 -0.942 0.000 1.286 80 K CA 0.908 56.952 56.287 -0.405 0.000 0.997 80 K CB 0.544 32.948 32.500 -0.160 0.000 1.063 80 K HN 0.667 nan 8.250 nan 0.000 0.590 81 S N -0.958 113.784 115.700 -1.596 0.000 2.579 81 S HA 0.600 5.070 4.470 0.000 0.000 0.272 81 S C 1.170 175.220 174.600 -0.915 0.000 1.141 81 S CA 0.239 57.817 58.200 -1.037 0.000 0.843 81 S CB 1.245 64.171 63.200 -0.456 0.000 1.122 81 S HN 0.912 nan 8.310 nan 0.000 0.468 82 R N 0.526 120.954 120.500 -0.119 0.000 2.211 82 R HA 0.146 4.486 4.340 0.000 0.000 0.240 82 R C 2.361 178.718 176.300 0.095 0.000 1.144 82 R CA 2.912 59.161 56.100 0.249 0.000 0.992 82 R CB -1.922 28.504 30.300 0.210 0.000 0.869 82 R HN 1.550 nan 8.270 nan 0.000 0.462 83 S N 1.058 116.713 115.700 -0.076 0.000 2.395 83 S HA 0.023 4.493 4.470 0.000 0.000 0.225 83 S C 1.049 175.599 174.600 -0.082 0.000 1.027 83 S CA 0.429 58.593 58.200 -0.061 0.000 0.965 83 S CB 0.020 63.168 63.200 -0.087 0.000 0.812 83 S HN 0.642 nan 8.310 nan 0.000 0.482 84 D N 2.409 122.656 120.400 -0.255 0.000 2.443 84 D HA 0.157 4.797 4.640 0.000 0.000 0.234 84 D C -2.281 174.037 176.300 0.029 0.000 1.172 84 D CA -0.601 53.245 54.000 -0.256 0.000 0.878 84 D CB 0.576 40.981 40.800 -0.657 0.000 1.204 84 D HN 0.235 nan 8.370 nan 0.000 0.453 85 P HA 0.050 nan 4.420 nan 0.000 0.274 85 P C -0.446 177.009 177.300 0.259 0.000 1.237 85 P CA -0.347 62.840 63.100 0.147 0.000 0.793 85 P CB 0.784 32.521 31.700 0.063 0.000 0.977 86 V N 3.372 123.357 119.914 0.119 0.000 2.233 86 V HA -0.001 4.119 4.120 0.000 0.000 0.261 86 V C 1.789 177.870 176.094 -0.022 0.000 1.076 86 V CA -0.346 61.980 62.300 0.044 0.000 1.001 86 V CB -0.068 31.746 31.823 -0.016 0.000 1.206 86 V HN 0.470 nan 8.190 nan 0.000 0.468 87 L N 3.568 124.774 121.223 -0.027 0.000 2.113 87 L HA -0.303 4.037 4.340 0.000 0.000 0.237 87 L C 2.825 179.637 176.870 -0.096 0.000 1.113 87 L CA 3.154 57.939 54.840 -0.092 0.000 0.837 87 L CB -0.775 41.230 42.059 -0.091 0.000 0.929 87 L HN 0.876 nan 8.230 nan 0.000 0.449 88 H N -1.884 117.071 119.070 -0.192 0.000 2.426 88 H HA -0.171 4.385 4.556 0.000 0.000 0.298 88 H C 2.234 177.516 175.328 -0.078 0.000 1.107 88 H CA 2.155 58.117 56.048 -0.143 0.000 1.298 88 H CB -0.643 29.033 29.762 -0.144 0.000 1.377 88 H HN 0.443 nan 8.280 nan 0.000 0.519 89 I N 1.952 122.190 120.570 -0.555 0.000 2.333 89 I HA -0.129 4.041 4.170 0.000 0.000 0.246 89 I C 1.679 177.701 176.117 -0.159 0.000 1.106 89 I CA 0.951 62.002 61.300 -0.415 0.000 1.411 89 I CB -0.522 37.226 38.000 -0.420 0.000 1.082 89 I HN 0.057 nan 8.210 nan 0.000 0.420 90 D N 0.090 120.413 120.400 -0.129 0.000 2.123 90 D HA -0.176 4.464 4.640 0.000 0.000 0.196 90 D C 2.310 178.571 176.300 -0.065 0.000 0.992 90 D CA 1.256 55.205 54.000 -0.084 0.000 0.833 90 D CB -0.195 40.539 40.800 -0.111 0.000 0.954 90 D HN 0.253 nan 8.370 nan 0.000 0.455 91 L N 0.072 121.219 121.223 -0.125 0.000 2.217 91 L HA -0.038 4.303 4.340 0.000 0.000 0.211 91 L C 2.446 179.426 176.870 0.183 0.000 1.107 91 L CA 0.507 55.299 54.840 -0.081 0.000 0.783 91 L CB -0.183 41.741 42.059 -0.224 0.000 0.919 91 L HN 0.004 nan 8.230 nan 0.000 0.442 92 R N 0.998 121.586 120.500 0.148 0.000 2.189 92 R HA -0.075 4.265 4.340 0.000 0.000 0.218 92 R C 1.789 178.183 176.300 0.157 0.000 1.074 92 R CA 1.084 57.354 56.100 0.283 0.000 0.991 92 R CB 0.034 30.437 30.300 0.171 0.000 0.883 92 R HN 0.320 nan 8.270 nan 0.000 0.457 93 R N -1.688 118.874 120.500 0.103 0.000 2.312 93 R HA -0.004 4.336 4.340 0.000 0.000 0.205 93 R C 1.272 177.653 176.300 0.136 0.000 0.904 93 R CA 0.381 56.514 56.100 0.054 0.000 1.052 93 R CB 0.061 30.376 30.300 0.025 0.000 1.014 93 R HN 0.244 nan 8.270 nan 0.000 0.503 94 W N 0.772 122.064 121.300 -0.013 0.000 2.683 94 W HA 0.356 5.016 4.660 0.000 0.000 0.267 94 W C 0.125 176.671 176.519 0.044 0.000 1.243 94 W CA 0.066 57.386 57.345 -0.042 0.000 1.380 94 W CB 0.438 29.805 29.460 -0.155 0.000 1.063 94 W HN -0.147 nan 8.180 nan 0.000 0.599 95 A N 1.558 124.569 122.820 0.317 0.000 2.388 95 A HA 0.187 4.507 4.320 0.000 0.000 0.257 95 A C 0.595 178.238 177.584 0.098 0.000 1.095 95 A CA 0.280 52.413 52.037 0.160 0.000 0.791 95 A CB 0.370 19.724 19.000 0.591 0.000 1.029 95 A HN 0.327 nan 8.150 nan 0.000 0.489 96 D N 0.060 120.463 120.400 0.005 0.000 2.323 96 D HA 0.144 4.784 4.640 0.000 0.000 0.218 96 D C -0.060 176.322 176.300 0.137 0.000 0.973 96 D CA 0.864 54.863 54.000 -0.001 0.000 0.890 96 D CB 0.230 40.971 40.800 -0.098 0.000 1.011 96 D HN 0.358 nan 8.370 nan 0.000 0.499 97 L N 0.391 121.730 121.223 0.194 0.000 2.422 97 L HA 0.593 4.933 4.340 0.000 0.000 0.264 97 L C -1.489 175.522 176.870 0.234 0.000 0.984 97 L CA -0.860 54.130 54.840 0.249 0.000 0.819 97 L CB 1.755 43.889 42.059 0.126 0.000 1.330 97 L HN -0.083 nan 8.230 nan 0.000 0.410 98 L N 4.063 125.372 121.223 0.144 0.000 2.366 98 L HA 0.749 5.089 4.340 0.000 0.000 0.266 98 L C -0.993 175.809 176.870 -0.114 0.000 1.010 98 L CA -0.587 54.162 54.840 -0.151 0.000 0.879 98 L CB 0.977 42.531 42.059 -0.842 0.000 1.228 98 L HN 0.749 nan 8.230 nan 0.000 0.439 99 L N 4.276 125.480 121.223 -0.031 0.000 2.276 99 L HA 0.789 5.129 4.340 0.000 0.000 0.286 99 L C 0.007 176.863 176.870 -0.023 0.000 1.061 99 L CA -0.321 54.514 54.840 -0.007 0.000 0.807 99 L CB 1.715 43.786 42.059 0.020 0.000 1.177 99 L HN 0.343 nan 8.230 nan 0.000 0.429 100 V N 6.150 126.063 119.914 -0.003 0.000 2.250 100 V HA 0.674 4.794 4.120 0.000 0.000 0.268 100 V C 0.232 176.348 176.094 0.038 0.000 1.043 100 V CA -0.086 62.213 62.300 -0.002 0.000 0.814 100 V CB 0.444 32.250 31.823 -0.028 0.000 1.072 100 V HN 0.955 nan 8.190 nan 0.000 0.451 101 A N 7.250 130.081 122.820 0.019 0.000 2.323 101 A HA 0.901 5.221 4.320 0.000 0.000 0.305 101 A C -2.664 174.924 177.584 0.006 0.000 1.275 101 A CA -1.444 50.604 52.037 0.019 0.000 0.804 101 A CB 1.274 20.277 19.000 0.005 0.000 1.152 101 A HN 0.495 nan 8.150 nan 0.000 0.487 102 P HA 0.432 nan 4.420 nan 0.000 0.283 102 P C -0.869 176.458 177.300 0.044 0.000 1.271 102 P CA -0.618 62.499 63.100 0.030 0.000 0.841 102 P CB 1.775 33.476 31.700 0.001 0.000 1.122 103 L N 2.474 123.742 121.223 0.075 0.000 2.276 103 L HA 0.300 4.640 4.340 0.000 0.000 0.286 103 L C -0.196 176.711 176.870 0.061 0.000 1.024 103 L CA -0.687 54.183 54.840 0.050 0.000 0.826 103 L CB 0.629 42.722 42.059 0.057 0.000 1.211 103 L HN 0.413 nan 8.230 nan 0.000 0.422 104 D N 3.398 123.818 120.400 0.033 0.000 2.383 104 D HA 0.236 4.876 4.640 0.000 0.000 0.248 104 D C 1.049 177.367 176.300 0.030 0.000 1.170 104 D CA -0.095 53.929 54.000 0.041 0.000 0.977 104 D CB 1.219 42.038 40.800 0.032 0.000 1.120 104 D HN 0.462 nan 8.370 nan 0.000 0.481 105 A N 0.490 123.332 122.820 0.037 0.000 2.076 105 A HA -0.266 4.054 4.320 0.000 0.000 0.220 105 A C 1.915 179.482 177.584 -0.029 0.000 1.160 105 A CA 1.957 53.996 52.037 0.004 0.000 0.653 105 A CB -1.123 17.875 19.000 -0.004 0.000 0.801 105 A HN 0.703 nan 8.150 nan 0.000 0.455 106 N N -0.680 118.009 118.700 -0.017 0.000 2.148 106 N HA -0.097 4.643 4.740 0.000 0.000 0.186 106 N C 1.623 177.113 175.510 -0.032 0.000 1.031 106 N CA 2.098 55.134 53.050 -0.024 0.000 0.848 106 N CB -0.331 38.151 38.487 -0.008 0.000 1.005 106 N HN 0.308 nan 8.380 nan 0.000 0.427 107 T N 0.886 115.422 114.554 -0.030 0.000 2.915 107 T HA -0.090 4.260 4.350 0.000 0.000 0.269 107 T C 1.745 176.397 174.700 -0.081 0.000 1.071 107 T CA 0.698 62.769 62.100 -0.049 0.000 1.132 107 T CB -0.285 68.555 68.868 -0.048 0.000 0.878 107 T HN 0.161 nan 8.240 nan 0.000 0.479 108 L N 1.953 123.126 121.223 -0.085 0.000 2.017 108 L HA 0.144 4.484 4.340 0.000 0.000 0.208 108 L C 2.556 179.371 176.870 -0.091 0.000 1.073 108 L CA 2.001 56.770 54.840 -0.119 0.000 0.745 108 L CB -1.178 40.823 42.059 -0.096 0.000 0.894 108 L HN 0.274 nan 8.230 nan 0.000 0.432 109 G N -1.299 107.460 108.800 -0.069 0.000 2.484 109 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 109 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 109 G C 1.685 176.560 174.900 -0.042 0.000 1.130 109 G CA 0.600 45.667 45.100 -0.054 0.000 0.784 109 G HN 0.387 nan 8.290 nan 0.000 0.543 110 K N -0.242 120.131 120.400 -0.045 0.000 2.044 110 K HA 0.081 4.401 4.320 0.000 0.000 0.204 110 K C 2.575 179.155 176.600 -0.033 0.000 1.049 110 K CA 0.655 56.922 56.287 -0.034 0.000 0.945 110 K CB -0.194 32.285 32.500 -0.034 0.000 0.724 110 K HN 0.145 nan 8.250 nan 0.000 0.440 111 V N 1.424 121.306 119.914 -0.053 0.000 2.343 111 V HA -0.254 3.866 4.120 0.000 0.000 0.247 111 V C 2.282 178.372 176.094 -0.007 0.000 1.051 111 V CA 2.043 64.314 62.300 -0.048 0.000 1.036 111 V CB -0.565 31.188 31.823 -0.117 0.000 0.654 111 V HN 0.371 nan 8.190 nan 0.000 0.451 112 A N -0.469 122.337 122.820 -0.024 0.000 1.948 112 A HA -0.203 4.117 4.320 0.000 0.000 0.220 112 A C 2.161 179.748 177.584 0.004 0.000 1.177 112 A CA 2.343 54.377 52.037 -0.007 0.000 0.636 112 A CB -0.474 18.511 19.000 -0.026 0.000 0.815 112 A HN 0.547 nan 8.150 nan 0.000 0.449 113 S N -0.975 114.723 115.700 -0.003 0.000 2.582 113 S HA 0.409 4.879 4.470 0.000 0.000 0.234 113 S C 0.990 175.595 174.600 0.009 0.000 0.961 113 S CA 0.304 58.506 58.200 0.002 0.000 0.953 113 S CB -0.128 63.069 63.200 -0.005 0.000 0.800 113 S HN 1.552 nan 8.310 nan 0.000 0.471 114 G N 2.308 111.119 108.800 0.018 0.000 2.386 114 G HA2 -0.260 3.700 3.960 0.000 0.000 0.295 114 G HA3 -0.260 3.700 3.960 0.000 0.000 0.295 114 G C -0.197 174.712 174.900 0.015 0.000 0.979 114 G CA -0.030 45.086 45.100 0.025 0.000 1.193 114 G HN 0.586 nan 8.290 nan 0.000 0.508 115 I N 0.679 121.251 120.570 0.004 0.000 2.371 115 I HA 0.265 4.435 4.170 0.000 0.000 0.282 115 I C 0.865 176.979 176.117 -0.005 0.000 1.031 115 I CA -0.768 60.532 61.300 -0.001 0.000 1.180 115 I CB 1.498 39.494 38.000 -0.007 0.000 1.336 115 I HN 0.398 nan 8.210 nan 0.000 0.467 116 c N 6.519 125.117 118.600 -0.003 0.000 2.136 116 c HA 0.355 4.925 4.570 0.000 0.000 0.381 116 c C 1.045 175.126 174.090 -0.014 0.000 1.039 116 c CA -0.581 55.740 56.329 -0.014 0.000 1.491 116 c CB -0.946 41.555 42.510 -0.016 0.000 1.663 116 c HN 0.798 nan 8.230 nan 0.000 0.470 117 D N 2.560 122.958 120.400 -0.005 0.000 2.395 117 D HA 0.108 4.748 4.640 0.000 0.000 0.213 117 D C -0.005 176.313 176.300 0.029 0.000 1.110 117 D CA 0.112 54.120 54.000 0.013 0.000 0.835 117 D CB -0.111 40.694 40.800 0.008 0.000 0.965 117 D HN 0.761 nan 8.370 nan 0.000 0.505 118 N N -1.098 117.610 118.700 0.012 0.000 2.591 118 N HA 0.123 4.863 4.740 0.000 0.000 0.263 118 N C 0.348 175.849 175.510 -0.014 0.000 1.308 118 N CA -0.921 52.145 53.050 0.026 0.000 0.837 118 N CB 1.112 39.617 38.487 0.030 0.000 1.548 118 N HN -0.162 nan 8.380 nan 0.000 0.493 119 L N 0.086 121.304 121.223 -0.009 0.000 2.089 119 L HA -0.092 4.248 4.340 0.000 0.000 0.213 119 L C 1.409 178.265 176.870 -0.025 0.000 1.079 119 L CA 1.701 56.516 54.840 -0.043 0.000 0.758 119 L CB -0.856 41.198 42.059 -0.008 0.000 0.891 119 L HN 0.788 nan 8.230 nan 0.000 0.433 120 L N -0.302 120.914 121.223 -0.012 0.000 1.938 120 L HA -0.157 4.183 4.340 0.000 0.000 0.212 120 L C 2.670 179.511 176.870 -0.049 0.000 1.085 120 L CA 2.810 57.632 54.840 -0.030 0.000 0.760 120 L CB -1.703 40.342 42.059 -0.023 0.000 0.888 120 L HN 0.603 nan 8.230 nan 0.000 0.433 121 T N -2.703 111.823 114.554 -0.047 0.000 2.836 121 T HA -0.281 4.069 4.350 0.000 0.000 0.268 121 T C 1.877 176.560 174.700 -0.028 0.000 1.080 121 T CA 1.710 63.779 62.100 -0.052 0.000 1.128 121 T CB -1.740 67.104 68.868 -0.040 0.000 0.839 121 T HN 0.533 nan 8.240 nan 0.000 0.507 122 c N 0.206 118.792 118.600 -0.023 0.000 2.505 122 c HA 0.193 4.763 4.570 0.000 0.000 0.279 122 c C 2.927 177.109 174.090 0.152 0.000 1.316 122 c CA -0.009 56.333 56.329 0.022 0.000 1.720 122 c CB -1.095 41.311 42.510 -0.174 0.000 2.050 122 c HN 0.468 nan 8.230 nan 0.000 0.493 123 V N 1.801 121.774 119.914 0.099 0.000 2.282 123 V HA -0.329 3.791 4.120 0.000 0.000 0.249 123 V C 2.410 178.544 176.094 0.066 0.000 1.057 123 V CA 2.330 64.689 62.300 0.097 0.000 1.032 123 V CB -0.596 31.227 31.823 0.001 0.000 0.645 123 V HN 0.553 nan 8.190 nan 0.000 0.447 124 M N -0.396 119.169 119.600 -0.059 0.000 2.059 124 M HA -0.191 4.289 4.480 0.000 0.000 0.259 124 M C 2.365 178.701 176.300 0.060 0.000 1.072 124 M CA 2.057 57.276 55.300 -0.136 0.000 1.117 124 M CB -0.707 31.746 32.600 -0.245 0.000 1.320 124 M HN 0.156 nan 8.290 nan 0.000 0.408 125 R N 1.044 121.585 120.500 0.068 0.000 2.341 125 R HA -0.028 4.312 4.340 0.000 0.000 0.213 125 R C 1.278 177.674 176.300 0.160 0.000 1.082 125 R CA 1.425 57.595 56.100 0.117 0.000 1.017 125 R CB -0.465 29.883 30.300 0.079 0.000 0.860 125 R HN 0.416 nan 8.270 nan 0.000 0.473 126 A N -1.335 121.601 122.820 0.193 0.000 2.431 126 A HA 0.137 4.457 4.320 0.000 0.000 0.239 126 A C 0.385 178.113 177.584 0.241 0.000 1.230 126 A CA -0.658 51.480 52.037 0.168 0.000 0.928 126 A CB -0.550 18.510 19.000 0.101 0.000 1.006 126 A HN 0.469 nan 8.150 nan 0.000 0.520 127 W N 1.115 122.437 121.300 0.036 0.000 2.133 127 W HA 0.033 4.693 4.660 0.000 0.000 0.354 127 W C -1.286 175.269 176.519 0.059 0.000 1.317 127 W CA 0.520 57.893 57.345 0.047 0.000 1.386 127 W CB 0.411 29.912 29.460 0.067 0.000 1.281 127 W HN 0.181 nan 8.180 nan 0.000 0.648 128 D N 0.911 120.852 120.400 -0.765 0.000 2.408 128 D HA 0.230 4.870 4.640 0.000 0.000 0.243 128 D C 1.229 177.233 176.300 -0.494 0.000 1.075 128 D CA -0.139 53.523 54.000 -0.563 0.000 0.832 128 D CB 1.479 41.915 40.800 -0.607 0.000 1.162 128 D HN 0.437 nan 8.370 nan 0.000 0.515 129 R N 1.208 121.622 120.500 -0.145 0.000 2.328 129 R HA -0.068 4.272 4.340 0.000 0.000 0.207 129 R C 1.674 177.934 176.300 -0.066 0.000 1.056 129 R CA 1.542 57.629 56.100 -0.021 0.000 1.016 129 R CB -1.131 29.180 30.300 0.018 0.000 0.872 129 R HN 0.520 nan 8.270 nan 0.000 0.471 130 S N -0.333 115.278 115.700 -0.149 0.000 2.461 130 S HA 0.028 4.498 4.470 0.000 0.000 0.228 130 S C 0.675 175.201 174.600 -0.124 0.000 1.005 130 S CA 0.399 58.526 58.200 -0.121 0.000 0.942 130 S CB 0.072 63.190 63.200 -0.136 0.000 0.776 130 S HN 0.679 nan 8.310 nan 0.000 0.514 131 K N 2.019 122.291 120.400 -0.214 0.000 2.166 131 K HA 0.532 4.852 4.320 0.000 0.000 0.245 131 K C -2.993 173.693 176.600 0.144 0.000 0.967 131 K CA -2.571 53.647 56.287 -0.115 0.000 0.863 131 K CB 1.153 33.456 32.500 -0.328 0.000 1.107 131 K HN 0.102 nan 8.250 nan 0.000 0.436 132 P HA 0.247 nan 4.420 nan 0.000 0.288 132 P C -1.118 176.484 177.300 0.504 0.000 1.267 132 P CA -0.486 62.825 63.100 0.351 0.000 0.815 132 P CB 1.002 32.822 31.700 0.200 0.000 0.989 133 L N 4.243 125.731 121.223 0.441 0.000 2.417 133 L HA 0.371 4.711 4.340 0.000 0.000 0.259 133 L C -0.709 176.294 176.870 0.222 0.000 1.023 133 L CA -0.726 54.244 54.840 0.217 0.000 0.901 133 L CB 0.269 42.387 42.059 0.100 0.000 1.227 133 L HN 0.217 nan 8.230 nan 0.000 0.454 134 L N 4.374 125.678 121.223 0.134 0.000 2.260 134 L HA 0.490 4.830 4.340 0.000 0.000 0.289 134 L C -0.240 176.701 176.870 0.119 0.000 1.057 134 L CA -0.518 54.379 54.840 0.094 0.000 0.811 134 L CB 0.300 42.383 42.059 0.040 0.000 1.184 134 L HN 0.417 nan 8.230 nan 0.000 0.429 135 F N 1.223 121.188 119.950 0.026 0.000 2.594 135 F HA 0.871 5.398 4.527 -0.000 0.000 0.335 135 F C -0.115 175.705 175.800 0.033 0.000 1.058 135 F CA -1.342 56.661 58.000 0.004 0.000 0.981 135 F CB 1.208 40.204 39.000 -0.007 0.000 1.289 135 F HN 0.513 nan 8.300 nan 0.000 0.490 136 C N 2.412 121.896 119.300 0.307 0.000 3.233 136 C HA 0.678 5.138 4.460 0.000 0.000 0.299 136 C C -2.710 172.433 174.990 0.256 0.000 1.060 136 C CA -1.986 57.126 59.018 0.156 0.000 1.382 136 C CB -0.274 27.485 27.740 0.032 0.000 1.828 136 C HN 0.587 nan 8.230 nan 0.000 0.530 137 P HA 0.328 nan 4.420 nan 0.000 0.264 137 P C 0.304 177.717 177.300 0.189 0.000 1.179 137 P CA 1.047 64.385 63.100 0.397 0.000 0.763 137 P CB 0.659 32.807 31.700 0.747 0.000 0.806 138 A N 3.229 126.137 122.820 0.146 0.000 3.422 138 A HA 0.382 4.702 4.320 0.000 0.000 0.271 138 A C 0.125 177.732 177.584 0.038 0.000 1.104 138 A CA -0.507 51.545 52.037 0.024 0.000 0.899 138 A CB -0.346 18.647 19.000 -0.012 0.000 1.309 138 A HN 0.430 nan 8.150 nan 0.000 0.580 139 M N 0.163 119.830 119.600 0.111 0.000 2.315 139 M HA 0.535 5.015 4.480 0.000 0.000 0.213 139 M C 0.476 176.810 176.300 0.057 0.000 0.751 139 M CA -0.757 54.610 55.300 0.111 0.000 1.861 139 M CB 0.005 32.736 32.600 0.218 0.000 1.113 139 M HN 0.472 nan 8.290 nan 0.000 0.902 140 N N -0.367 118.393 118.700 0.100 0.000 2.262 140 N HA 0.249 4.989 4.740 0.000 0.000 0.295 140 N C -0.080 175.502 175.510 0.121 0.000 1.161 140 N CA -0.157 52.931 53.050 0.064 0.000 0.767 140 N CB 2.069 40.585 38.487 0.047 0.000 1.499 140 N HN 0.531 nan 8.380 nan 0.000 0.476 141 T N 1.905 116.504 114.554 0.075 0.000 2.602 141 T HA -0.274 4.076 4.350 0.000 0.000 0.264 141 T C 1.763 176.566 174.700 0.171 0.000 1.085 141 T CA 2.868 65.034 62.100 0.109 0.000 1.164 141 T CB -0.725 68.178 68.868 0.059 0.000 0.860 141 T HN 0.739 nan 8.240 nan 0.000 0.442 142 A N 1.629 124.521 122.820 0.121 0.000 1.848 142 A HA -0.194 4.127 4.320 0.000 0.000 0.217 142 A C 2.385 180.058 177.584 0.149 0.000 1.220 142 A CA 2.432 54.539 52.037 0.117 0.000 0.645 142 A CB -1.058 17.991 19.000 0.080 0.000 0.842 142 A HN 0.539 nan 8.150 nan 0.000 0.451 143 M N -1.984 117.691 119.600 0.125 0.000 2.192 143 M HA -0.223 4.257 4.480 0.000 0.000 0.259 143 M C 2.178 178.568 176.300 0.149 0.000 1.071 143 M CA 1.877 57.235 55.300 0.096 0.000 1.082 143 M CB -0.348 32.296 32.600 0.072 0.000 1.373 143 M HN 0.817 nan 8.290 nan 0.000 0.408 144 W N 1.283 122.608 121.300 0.042 0.000 2.494 144 W HA -0.086 4.574 4.660 0.000 0.000 0.286 144 W C 1.952 178.519 176.519 0.079 0.000 1.218 144 W CA 1.906 59.284 57.345 0.055 0.000 1.313 144 W CB -0.150 29.333 29.460 0.039 0.000 1.105 144 W HN 0.250 nan 8.180 nan 0.000 0.561 145 E N 0.857 121.232 120.200 0.292 0.000 2.482 145 E HA -0.130 4.220 4.350 0.000 0.000 0.200 145 E C 0.254 176.919 176.600 0.109 0.000 1.147 145 E CA 0.525 57.038 56.400 0.189 0.000 0.912 145 E CB -1.265 28.534 29.700 0.165 0.000 0.938 145 E HN 0.328 nan 8.360 nan 0.000 0.519 146 H N -0.961 118.092 119.070 -0.029 0.000 2.595 146 H HA 0.421 4.977 4.556 0.000 0.000 0.346 146 H C -2.054 173.211 175.328 -0.104 0.000 1.181 146 H CA -1.926 54.092 56.048 -0.050 0.000 1.242 146 H CB 2.115 31.853 29.762 -0.040 0.000 1.652 146 H HN -0.097 nan 8.280 nan 0.000 0.548 147 P HA -0.059 nan 4.420 nan 0.000 0.198 147 P C 1.722 179.058 177.300 0.060 0.000 1.020 147 P CA 1.043 64.014 63.100 -0.216 0.000 0.835 147 P CB 0.191 31.669 31.700 -0.370 0.000 0.659 148 I N -1.414 119.259 120.570 0.172 0.000 2.705 148 I HA -0.443 3.727 4.170 0.000 0.000 0.229 148 I C 2.387 178.496 176.117 -0.013 0.000 0.887 148 I CA 2.466 63.833 61.300 0.111 0.000 1.226 148 I CB -2.070 36.011 38.000 0.135 0.000 0.945 148 I HN 0.247 nan 8.210 nan 0.000 0.391 149 T N -0.347 114.174 114.554 -0.055 0.000 2.760 149 T HA -0.135 4.215 4.350 0.000 0.000 0.269 149 T C 1.849 176.368 174.700 -0.302 0.000 1.047 149 T CA 2.762 64.706 62.100 -0.260 0.000 1.139 149 T CB -0.447 68.140 68.868 -0.469 0.000 0.855 149 T HN 0.584 nan 8.240 nan 0.000 0.471 150 A N 0.310 122.999 122.820 -0.218 0.000 1.844 150 A HA 0.087 4.407 4.320 0.000 0.000 0.212 150 A C 2.296 179.835 177.584 -0.075 0.000 1.221 150 A CA 1.559 53.503 52.037 -0.156 0.000 0.607 150 A CB -0.727 18.204 19.000 -0.116 0.000 0.878 150 A HN 0.580 nan 8.150 nan 0.000 0.451 151 Q N -0.884 118.884 119.800 -0.054 0.000 2.376 151 Q HA -0.267 4.073 4.340 0.000 0.000 0.211 151 Q C 1.959 177.946 176.000 -0.022 0.000 0.986 151 Q CA 1.923 57.709 55.803 -0.028 0.000 0.886 151 Q CB -0.067 28.659 28.738 -0.021 0.000 0.927 151 Q HN 0.810 nan 8.270 nan 0.000 0.457 152 Q N -1.459 118.317 119.800 -0.039 0.000 2.387 152 Q HA 0.004 4.344 4.340 0.000 0.000 0.212 152 Q C 1.947 177.938 176.000 -0.015 0.000 0.925 152 Q CA 0.470 56.253 55.803 -0.034 0.000 0.901 152 Q CB 0.482 29.186 28.738 -0.057 0.000 1.020 152 Q HN 0.268 nan 8.270 nan 0.000 0.545 153 V N 1.472 121.375 119.914 -0.017 0.000 2.407 153 V HA -0.264 3.856 4.120 0.000 0.000 0.248 153 V C 1.028 177.208 176.094 0.144 0.000 1.055 153 V CA 2.370 64.723 62.300 0.089 0.000 1.049 153 V CB -0.320 31.557 31.823 0.090 0.000 0.662 153 V HN 0.377 nan 8.190 nan 0.000 0.455 154 D N -0.860 119.585 120.400 0.074 0.000 2.213 154 D HA -0.042 4.598 4.640 0.000 0.000 0.205 154 D C 2.464 178.793 176.300 0.050 0.000 0.961 154 D CA 1.066 55.108 54.000 0.071 0.000 0.853 154 D CB -0.097 40.727 40.800 0.040 0.000 0.967 154 D HN 0.479 nan 8.370 nan 0.000 0.496 155 Q N 0.187 120.004 119.800 0.030 0.000 2.234 155 Q HA -0.085 4.255 4.340 0.000 0.000 0.206 155 Q C 1.985 177.999 176.000 0.024 0.000 0.980 155 Q CA 1.022 56.834 55.803 0.016 0.000 0.869 155 Q CB -0.834 27.907 28.738 0.005 0.000 0.912 155 Q HN 0.305 nan 8.270 nan 0.000 0.436 156 L N -0.250 121.006 121.223 0.054 0.000 2.240 156 L HA 0.074 4.414 4.340 0.000 0.000 0.211 156 L C 2.980 179.906 176.870 0.093 0.000 1.106 156 L CA 1.892 56.786 54.840 0.091 0.000 0.793 156 L CB -0.183 41.919 42.059 0.072 0.000 0.927 156 L HN 0.458 nan 8.230 nan 0.000 0.446 157 K N -0.359 120.110 120.400 0.115 0.000 2.211 157 K HA 0.055 4.375 4.320 0.000 0.000 0.203 157 K C 2.123 178.709 176.600 -0.023 0.000 1.050 157 K CA 1.132 57.471 56.287 0.087 0.000 0.945 157 K CB -1.373 31.184 32.500 0.096 0.000 0.732 157 K HN 0.454 nan 8.250 nan 0.000 0.451 158 A N -0.356 122.446 122.820 -0.031 0.000 1.997 158 A HA 0.085 4.405 4.320 0.000 0.000 0.221 158 A C 2.399 179.910 177.584 -0.122 0.000 1.172 158 A CA 2.319 54.323 52.037 -0.054 0.000 0.645 158 A CB -0.947 18.032 19.000 -0.036 0.000 0.813 158 A HN 1.290 nan 8.150 nan 0.000 0.454 159 F N -0.809 118.990 119.950 -0.252 0.000 2.727 159 F HA 0.472 4.999 4.527 0.000 0.000 0.302 159 F C 1.586 177.073 175.800 -0.521 0.000 1.097 159 F CA 0.414 58.144 58.000 -0.449 0.000 1.330 159 F CB -1.359 37.184 39.000 -0.760 0.000 1.084 159 F HN 1.051 nan 8.300 nan 0.000 0.578 160 G N 0.207 108.844 108.800 -0.272 0.000 2.274 160 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 160 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 160 G C -0.242 174.655 174.900 -0.004 0.000 0.836 160 G CA 0.512 45.559 45.100 -0.088 0.000 1.246 160 G HN 0.897 nan 8.290 nan 0.000 0.355 161 Y N -0.091 120.363 120.300 0.257 0.000 2.658 161 Y HA 0.479 5.029 4.550 0.000 0.000 0.276 161 Y C 1.782 177.831 175.900 0.247 0.000 1.167 161 Y CA -0.661 57.642 58.100 0.340 0.000 1.230 161 Y CB -0.152 38.586 38.460 0.464 0.000 1.144 161 Y HN 1.582 nan 8.280 nan 0.000 0.529 162 V N -0.158 119.867 119.914 0.185 0.000 5.560 162 V HA -0.211 3.909 4.120 0.000 0.000 0.297 162 V C 0.490 176.342 176.094 -0.402 0.000 0.697 162 V CA 1.005 63.280 62.300 -0.041 0.000 1.103 162 V CB -1.983 29.850 31.823 0.017 0.000 1.292 162 V HN 0.505 nan 8.190 nan 0.000 0.440 163 E N 3.097 122.925 120.200 -0.621 0.000 2.569 163 E HA 0.695 5.045 4.350 0.000 0.000 0.258 163 E C 0.918 177.230 176.600 -0.480 0.000 1.390 163 E CA 0.761 56.548 56.400 -1.021 0.000 1.049 163 E CB 0.492 29.900 29.700 -0.487 0.000 1.009 163 E HN 1.728 nan 8.360 nan 0.000 0.580 164 I N -0.745 119.629 120.570 -0.327 0.000 3.573 164 I HA 0.257 4.427 4.170 0.000 0.000 0.333 164 I C -0.595 175.465 176.117 -0.096 0.000 1.348 164 I CA -0.073 61.131 61.300 -0.160 0.000 0.942 164 I CB 0.126 38.046 38.000 -0.134 0.000 2.102 164 I HN 0.799 nan 8.210 nan 0.000 0.736 185 G N -1.544 107.244 108.800 -0.020 0.000 2.687 185 G HA2 0.001 3.961 3.960 0.000 0.000 0.303 185 G HA3 0.001 3.961 3.960 0.000 0.000 0.303 185 G C 2.058 176.945 174.900 -0.021 0.000 1.209 185 G CA 3.322 48.410 45.100 -0.019 0.000 0.968 185 G HN 2.845 nan 8.290 nan 0.000 0.549 186 T N 0.136 114.675 114.554 -0.025 0.000 2.634 186 T HA 0.013 4.363 4.350 0.000 0.000 0.256 186 T C 3.731 178.415 174.700 -0.026 0.000 1.131 186 T CA 4.761 66.844 62.100 -0.028 0.000 1.149 186 T CB -1.292 67.554 68.868 -0.037 0.000 0.849 186 T HN 2.337 nan 8.240 nan 0.000 0.457 187 I N 1.868 122.422 120.570 -0.027 0.000 2.069 187 I HA 0.197 4.367 4.170 0.000 0.000 0.237 187 I C 3.399 179.508 176.117 -0.014 0.000 1.053 187 I CA 3.630 64.916 61.300 -0.023 0.000 1.311 187 I CB -1.824 36.164 38.000 -0.020 0.000 1.030 187 I HN 0.922 nan 8.210 nan 0.000 0.398 188 V N 1.154 121.061 119.914 -0.012 0.000 2.223 188 V HA -0.442 3.678 4.120 0.000 0.000 0.253 188 V C 2.453 178.543 176.094 -0.005 0.000 1.061 188 V CA 5.581 67.877 62.300 -0.006 0.000 1.035 188 V CB -1.998 29.820 31.823 -0.007 0.000 0.653 188 V HN 0.864 nan 8.190 nan 0.000 0.454 189 D N -0.050 120.345 120.400 -0.008 0.000 2.137 189 D HA -0.271 4.369 4.640 0.000 0.000 0.189 189 D C 2.469 178.765 176.300 -0.007 0.000 0.998 189 D CA 4.319 58.314 54.000 -0.008 0.000 0.839 189 D CB -0.970 39.824 40.800 -0.010 0.000 0.962 189 D HN 1.168 nan 8.370 nan 0.000 0.446 190 K N -0.235 120.159 120.400 -0.011 0.000 2.259 190 K HA 0.247 4.567 4.320 0.000 0.000 0.206 190 K C 2.078 178.677 176.600 -0.002 0.000 1.044 190 K CA 2.094 58.374 56.287 -0.010 0.000 0.931 190 K CB -2.073 30.415 32.500 -0.020 0.000 0.726 190 K HN 1.585 nan 8.250 nan 0.000 0.467 191 V N 0.000 119.915 119.914 0.002 0.000 2.409 191 V HA 0.000 4.120 4.120 0.000 0.000 0.244 191 V CA 0.000 62.307 62.300 0.011 0.000 1.235 191 V CB 0.000 31.831 31.823 0.013 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556