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 1qzg_1_A DATA FIRST_RESID 5 DATA SEQUENCE VIDSLQLNEL LNAGEYKIGE LTFQSIRSSQ ELQKKNTIVN LFGIVKDFTP DATA SEQUENCE SRQSLHGTKD WVTTVYLWDP TCDTSSIGLQ IHLFSKQGND LPVIKQVGQP DATA SEQUENCE LLLHQITLRS YRDRTQGLSK DQFRYALWPD FSSNSKDTLC PQPMPRLMKT DATA SEQUENCE GDKEEQFALL LNKIWDEQTN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.084 176.094 -0.017 0.000 1.182 5 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 5 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 6 I N 1.143 121.699 120.570 -0.024 0.000 2.566 6 I HA 0.970 5.142 4.170 0.003 0.000 0.303 6 I C -0.115 175.957 176.117 -0.074 0.000 0.983 6 I CA -0.514 60.762 61.300 -0.040 0.000 1.235 6 I CB 1.697 39.679 38.000 -0.030 0.000 1.386 6 I HN 0.799 nan 8.210 nan 0.000 0.494 7 D N 2.493 122.845 120.400 -0.080 0.000 2.449 7 D HA 0.265 4.907 4.640 0.003 0.000 0.250 7 D C 0.929 177.156 176.300 -0.122 0.000 1.050 7 D CA -0.441 53.503 54.000 -0.094 0.000 1.024 7 D CB 1.266 42.024 40.800 -0.070 0.000 1.218 7 D HN 0.637 nan 8.370 nan 0.000 0.566 8 S N -0.223 115.402 115.700 -0.124 0.000 2.387 8 S HA -0.262 4.210 4.470 0.003 0.000 0.230 8 S C 1.841 176.364 174.600 -0.128 0.000 1.035 8 S CA 1.104 59.219 58.200 -0.141 0.000 1.014 8 S CB -0.635 62.499 63.200 -0.109 0.000 0.836 8 S HN 0.500 nan 8.310 nan 0.000 0.466 9 L N 1.769 122.935 121.223 -0.095 0.000 2.017 9 L HA -0.079 4.263 4.340 0.003 0.000 0.208 9 L C 2.595 179.412 176.870 -0.087 0.000 1.073 9 L CA 1.878 56.670 54.840 -0.080 0.000 0.745 9 L CB -1.100 40.925 42.059 -0.057 0.000 0.894 9 L HN 0.329 nan 8.230 nan 0.000 0.432 10 Q N -0.848 118.902 119.800 -0.084 0.000 2.084 10 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 10 Q C 2.198 178.133 176.000 -0.109 0.000 0.978 10 Q CA 1.745 57.504 55.803 -0.073 0.000 0.844 10 Q CB -0.520 28.187 28.738 -0.052 0.000 0.898 10 Q HN 0.528 nan 8.270 nan 0.000 0.426 11 L N 1.411 122.531 121.223 -0.171 0.000 2.012 11 L HA -0.221 4.121 4.340 0.003 0.000 0.210 11 L C 1.665 178.377 176.870 -0.263 0.000 1.073 11 L CA 1.866 56.536 54.840 -0.284 0.000 0.748 11 L CB -0.735 41.057 42.059 -0.445 0.000 0.891 11 L HN 0.171 nan 8.230 nan 0.000 0.431 12 N N 0.054 118.632 118.700 -0.203 0.000 2.120 12 N HA -0.197 4.545 4.740 0.003 0.000 0.188 12 N C 1.633 177.065 175.510 -0.130 0.000 1.024 12 N CA 1.836 54.786 53.050 -0.165 0.000 0.852 12 N CB -0.175 38.240 38.487 -0.120 0.000 1.003 12 N HN 0.637 nan 8.380 nan 0.000 0.424 13 E N 0.543 120.683 120.200 -0.100 0.000 2.077 13 E HA -0.140 4.212 4.350 0.003 0.000 0.193 13 E C 1.853 178.414 176.600 -0.065 0.000 0.989 13 E CA 0.488 56.849 56.400 -0.064 0.000 0.800 13 E CB -0.117 29.557 29.700 -0.042 0.000 0.746 13 E HN 0.111 nan 8.360 nan 0.000 0.452 14 L N 1.231 122.394 121.223 -0.101 0.000 1.971 14 L HA -0.201 4.141 4.340 0.003 0.000 0.215 14 L C 2.401 179.157 176.870 -0.190 0.000 1.072 14 L CA 1.616 56.383 54.840 -0.123 0.000 0.758 14 L CB -0.960 40.980 42.059 -0.198 0.000 0.889 14 L HN 0.163 nan 8.230 nan 0.000 0.433 15 L N -0.637 120.396 121.223 -0.317 0.000 2.042 15 L HA -0.257 4.084 4.340 0.003 0.000 0.210 15 L C 2.154 178.991 176.870 -0.055 0.000 1.076 15 L CA 1.167 55.871 54.840 -0.226 0.000 0.749 15 L CB -0.695 41.219 42.059 -0.242 0.000 0.893 15 L HN 0.376 nan 8.230 nan 0.000 0.432 16 N N 0.315 118.978 118.700 -0.063 0.000 2.430 16 N HA -0.143 4.599 4.740 0.003 0.000 0.186 16 N C 1.636 177.155 175.510 0.015 0.000 1.032 16 N CA 1.297 54.333 53.050 -0.024 0.000 0.893 16 N CB -0.198 38.270 38.487 -0.032 0.000 0.957 16 N HN 0.332 nan 8.380 nan 0.000 0.442 17 A N -0.176 122.667 122.820 0.037 0.000 2.206 17 A HA 0.356 4.678 4.320 0.003 0.000 0.211 17 A C 1.785 179.428 177.584 0.097 0.000 1.158 17 A CA 1.191 53.269 52.037 0.068 0.000 0.761 17 A CB -0.379 18.673 19.000 0.087 0.000 0.801 17 A HN 0.352 nan 8.150 nan 0.000 0.473 18 G N -0.746 108.124 108.800 0.117 0.000 4.655 18 G HA2 -0.290 3.671 3.960 0.003 0.000 0.220 18 G HA3 -0.290 3.671 3.960 0.003 0.000 0.220 18 G C 0.222 175.244 174.900 0.203 0.000 1.403 18 G CA 0.417 45.595 45.100 0.130 0.000 0.931 18 G HN 0.594 nan 8.290 nan 0.000 0.654 19 E N 0.541 120.849 120.200 0.180 0.000 2.179 19 E HA 0.634 4.986 4.350 0.003 0.000 0.275 19 E C -0.817 175.936 176.600 0.256 0.000 0.945 19 E CA -0.763 55.733 56.400 0.160 0.000 0.792 19 E CB 1.333 31.078 29.700 0.075 0.000 1.125 19 E HN 0.679 nan 8.360 nan 0.000 0.397 20 Y N -1.048 119.325 120.300 0.122 0.000 2.571 20 Y HA 0.701 5.253 4.550 0.002 0.000 0.341 20 Y C -0.863 175.137 175.900 0.167 0.000 1.076 20 Y CA -1.248 56.922 58.100 0.117 0.000 1.029 20 Y CB 0.417 38.938 38.460 0.103 0.000 1.308 20 Y HN 0.313 nan 8.280 nan 0.000 0.461 21 K N 2.330 122.875 120.400 0.240 0.000 2.164 21 K HA 0.880 5.202 4.320 0.003 0.000 0.258 21 K C -1.525 175.213 176.600 0.230 0.000 0.951 21 K CA -0.668 55.722 56.287 0.172 0.000 0.844 21 K CB 1.502 34.064 32.500 0.103 0.000 1.099 21 K HN 0.805 nan 8.250 nan 0.000 0.435 22 I N 2.249 122.961 120.570 0.237 0.000 2.500 22 I HA 0.512 4.683 4.170 0.003 0.000 0.286 22 I C 1.036 177.258 176.117 0.176 0.000 1.063 22 I CA -0.350 61.056 61.300 0.176 0.000 1.062 22 I CB 1.574 39.610 38.000 0.061 0.000 1.223 22 I HN 1.117 nan 8.210 nan 0.000 0.435 23 G N 5.362 114.232 108.800 0.116 0.000 2.611 23 G HA2 -0.297 3.665 3.960 0.003 0.000 0.301 23 G HA3 -0.297 3.665 3.960 0.003 0.000 0.301 23 G C 0.543 175.478 174.900 0.059 0.000 1.233 23 G CA 0.543 45.695 45.100 0.086 0.000 0.993 23 G HN 0.697 nan 8.290 nan 0.000 0.553 24 E N 0.054 120.272 120.200 0.030 0.000 2.474 24 E HA 0.287 4.639 4.350 0.003 0.000 0.194 24 E C 0.794 177.366 176.600 -0.047 0.000 1.041 24 E CA -0.084 56.311 56.400 -0.009 0.000 0.874 24 E CB 0.122 29.804 29.700 -0.029 0.000 0.914 24 E HN 0.344 nan 8.360 nan 0.000 0.498 25 L N 0.634 121.825 121.223 -0.053 0.000 2.331 25 L HA 0.328 4.670 4.340 0.003 0.000 0.275 25 L C 0.046 176.770 176.870 -0.244 0.000 1.022 25 L CA -0.549 54.163 54.840 -0.213 0.000 0.812 25 L CB 2.014 43.818 42.059 -0.426 0.000 1.257 25 L HN -0.180 nan 8.230 nan 0.000 0.435 26 T N 1.942 116.286 114.554 -0.350 0.000 2.795 26 T HA 0.586 4.938 4.350 0.003 0.000 0.282 26 T C -0.615 173.761 174.700 -0.540 0.000 0.980 26 T CA -0.186 61.745 62.100 -0.281 0.000 1.012 26 T CB 0.573 69.349 68.868 -0.153 0.000 0.936 26 T HN 0.096 nan 8.240 nan 0.000 0.457 27 F N 1.301 120.970 119.950 -0.468 0.000 2.575 27 F HA 0.563 5.091 4.527 0.002 0.000 0.330 27 F C 0.553 176.106 175.800 -0.412 0.000 1.056 27 F CA -1.119 56.574 58.000 -0.512 0.000 0.964 27 F CB 1.622 40.108 39.000 -0.857 0.000 1.258 27 F HN 0.305 nan 8.300 nan 0.000 0.484 28 Q N 0.862 120.689 119.800 0.045 0.000 2.333 28 Q HA 0.417 4.759 4.340 0.003 0.000 0.267 28 Q C -0.648 175.494 176.000 0.237 0.000 1.012 28 Q CA -0.806 55.064 55.803 0.112 0.000 0.824 28 Q CB 1.895 30.677 28.738 0.073 0.000 1.290 28 Q HN 0.845 nan 8.270 nan 0.000 0.449 29 S N 3.310 119.189 115.700 0.299 0.000 2.576 29 S HA 0.048 4.520 4.470 0.003 0.000 0.272 29 S C 1.407 176.092 174.600 0.142 0.000 1.352 29 S CA -0.592 57.766 58.200 0.263 0.000 1.021 29 S CB 0.477 63.775 63.200 0.164 0.000 0.887 29 S HN 0.656 nan 8.310 nan 0.000 0.542 30 I N 1.027 121.649 120.570 0.086 0.000 2.226 30 I HA -0.107 4.065 4.170 0.003 0.000 0.245 30 I C 2.724 178.861 176.117 0.033 0.000 1.100 30 I CA 1.490 62.822 61.300 0.052 0.000 1.374 30 I CB -1.456 36.547 38.000 0.005 0.000 1.057 30 I HN 0.756 nan 8.210 nan 0.000 0.413 31 R N 1.981 122.483 120.500 0.002 0.000 2.083 31 R HA -0.166 4.176 4.340 0.003 0.000 0.237 31 R C 2.566 178.885 176.300 0.032 0.000 1.137 31 R CA 2.329 58.435 56.100 0.010 0.000 0.951 31 R CB -0.789 29.505 30.300 -0.011 0.000 0.851 31 R HN 0.510 nan 8.270 nan 0.000 0.434 32 S N -1.120 114.606 115.700 0.044 0.000 2.402 32 S HA -0.066 4.406 4.470 0.003 0.000 0.229 32 S C 2.036 176.665 174.600 0.048 0.000 1.021 32 S CA 1.273 59.502 58.200 0.048 0.000 0.974 32 S CB -0.359 62.878 63.200 0.061 0.000 0.800 32 S HN 0.296 nan 8.310 nan 0.000 0.484 33 S N 1.901 117.635 115.700 0.056 0.000 2.447 33 S HA -0.039 4.433 4.470 0.003 0.000 0.233 33 S C 1.893 176.520 174.600 0.044 0.000 1.006 33 S CA 0.976 59.206 58.200 0.051 0.000 0.957 33 S CB -0.345 62.891 63.200 0.061 0.000 0.773 33 S HN 0.652 nan 8.310 nan 0.000 0.507 34 Q N 0.644 120.471 119.800 0.046 0.000 2.435 34 Q HA 0.076 4.418 4.340 0.003 0.000 0.207 34 Q C 0.010 176.035 176.000 0.042 0.000 0.956 34 Q CA 0.305 56.136 55.803 0.047 0.000 0.917 34 Q CB 0.080 28.850 28.738 0.053 0.000 0.997 34 Q HN 0.599 nan 8.270 nan 0.000 0.497 35 E N 1.125 121.347 120.200 0.038 0.000 2.414 35 E HA 0.018 4.369 4.350 0.003 0.000 0.263 35 E C -0.669 175.951 176.600 0.032 0.000 1.000 35 E CA -0.072 56.347 56.400 0.033 0.000 0.914 35 E CB 0.593 30.311 29.700 0.030 0.000 0.948 35 E HN 0.216 nan 8.360 nan 0.000 0.444 36 L N 4.059 125.300 121.223 0.030 0.000 2.410 36 L HA 0.026 4.367 4.340 0.003 0.000 0.273 36 L C 0.392 177.277 176.870 0.025 0.000 1.144 36 L CA 0.088 54.945 54.840 0.029 0.000 0.863 36 L CB 0.210 42.284 42.059 0.025 0.000 1.140 36 L HN 0.365 nan 8.230 nan 0.000 0.463 37 Q N 2.596 122.412 119.800 0.027 0.000 2.377 37 Q HA 0.235 4.577 4.340 0.003 0.000 0.271 37 Q C 0.169 176.182 176.000 0.022 0.000 1.077 37 Q CA -0.565 55.252 55.803 0.023 0.000 0.820 37 Q CB 2.667 31.418 28.738 0.022 0.000 1.347 37 Q HN 0.441 nan 8.270 nan 0.000 0.444 38 K N 0.905 121.316 120.400 0.018 0.000 2.116 38 K HA 0.052 4.374 4.320 0.003 0.000 0.203 38 K C -0.136 176.475 176.600 0.018 0.000 1.052 38 K CA 1.073 57.370 56.287 0.017 0.000 0.952 38 K CB 0.501 33.010 32.500 0.014 0.000 0.729 38 K HN 0.297 nan 8.250 nan 0.000 0.446 39 K N 1.484 121.893 120.400 0.016 0.000 2.221 39 K HA 0.206 4.528 4.320 0.003 0.000 0.258 39 K C -0.937 175.672 176.600 0.014 0.000 0.944 39 K CA -0.532 55.763 56.287 0.014 0.000 0.823 39 K CB 1.681 34.187 32.500 0.010 0.000 1.113 39 K HN 0.156 nan 8.250 nan 0.000 0.431 40 N N 1.290 119.998 118.700 0.014 0.000 2.441 40 N HA 0.016 4.757 4.740 0.003 0.000 0.251 40 N C -0.321 175.192 175.510 0.006 0.000 1.242 40 N CA 0.459 53.516 53.050 0.012 0.000 0.898 40 N CB 0.571 39.065 38.487 0.011 0.000 1.100 40 N HN 0.555 nan 8.380 nan 0.000 0.443 41 T N -1.593 112.963 114.554 0.003 0.000 2.896 41 T HA 0.585 4.937 4.350 0.003 0.000 0.297 41 T C -0.436 174.257 174.700 -0.012 0.000 1.108 41 T CA -0.850 61.248 62.100 -0.004 0.000 1.004 41 T CB 1.118 69.985 68.868 -0.001 0.000 1.159 41 T HN 0.215 nan 8.240 nan 0.000 0.499 42 I N 2.145 122.701 120.570 -0.023 0.000 2.354 42 I HA 0.652 4.823 4.170 0.003 0.000 0.292 42 I C 0.037 176.125 176.117 -0.050 0.000 0.989 42 I CA -1.127 60.150 61.300 -0.039 0.000 1.188 42 I CB 1.687 39.657 38.000 -0.051 0.000 1.342 42 I HN 0.755 nan 8.210 nan 0.000 0.457 43 V N 2.901 122.784 119.914 -0.052 0.000 3.156 43 V HA 0.670 4.792 4.120 0.003 0.000 0.310 43 V C -1.055 174.996 176.094 -0.072 0.000 1.234 43 V CA -0.819 61.445 62.300 -0.059 0.000 1.065 43 V CB 2.350 34.161 31.823 -0.021 0.000 1.088 43 V HN 0.652 nan 8.190 nan 0.000 0.451 44 N N 0.949 119.583 118.700 -0.111 0.000 2.314 44 N HA 0.806 5.548 4.740 0.003 0.000 0.304 44 N C -1.217 174.370 175.510 0.129 0.000 1.073 44 N CA -0.286 52.689 53.050 -0.125 0.000 0.822 44 N CB 2.076 40.208 38.487 -0.591 0.000 1.280 44 N HN 0.737 nan 8.380 nan 0.000 0.489 45 L N 0.723 122.156 121.223 0.351 0.000 2.350 45 L HA 0.625 4.967 4.340 0.003 0.000 0.260 45 L C -1.046 176.160 176.870 0.560 0.000 1.015 45 L CA -0.855 54.262 54.840 0.461 0.000 0.821 45 L CB 2.527 44.737 42.059 0.251 0.000 1.370 45 L HN 0.449 nan 8.230 nan 0.000 0.416 46 F N 0.708 120.818 119.950 0.267 0.000 2.915 46 F HA 0.641 5.170 4.527 0.003 0.000 0.350 46 F C -0.140 175.789 175.800 0.215 0.000 1.248 46 F CA -0.384 57.705 58.000 0.148 0.000 1.084 46 F CB 1.687 40.515 39.000 -0.286 0.000 1.391 46 F HN 0.535 nan 8.300 nan 0.000 0.548 47 G N 4.905 114.049 108.800 0.575 0.000 2.782 47 G HA2 0.556 4.518 3.960 0.003 0.000 0.304 47 G HA3 0.556 4.518 3.960 0.003 0.000 0.304 47 G C -1.922 173.179 174.900 0.336 0.000 1.315 47 G CA -0.706 44.615 45.100 0.369 0.000 0.791 47 G HN 0.262 nan 8.290 nan 0.000 0.519 48 I N 0.924 121.672 120.570 0.297 0.000 2.441 48 I HA 0.343 4.515 4.170 0.003 0.000 0.295 48 I C 0.210 176.365 176.117 0.062 0.000 0.994 48 I CA -0.797 60.569 61.300 0.111 0.000 1.144 48 I CB 1.613 39.599 38.000 -0.024 0.000 1.314 48 I HN 0.076 nan 8.210 nan 0.000 0.445 49 V N 7.095 126.976 119.914 -0.056 0.000 2.421 49 V HA 0.050 4.172 4.120 0.003 0.000 0.271 49 V C 1.339 177.413 176.094 -0.033 0.000 1.031 49 V CA 0.118 62.418 62.300 0.000 0.000 1.032 49 V CB 0.609 32.400 31.823 -0.053 0.000 1.009 49 V HN 0.739 nan 8.190 nan 0.000 0.477 50 K N 2.531 123.002 120.400 0.119 0.000 2.356 50 K HA 0.132 4.454 4.320 0.003 0.000 0.195 50 K C 0.219 176.914 176.600 0.159 0.000 1.037 50 K CA 0.417 56.778 56.287 0.123 0.000 1.014 50 K CB 0.386 32.998 32.500 0.187 0.000 0.815 50 K HN 0.813 nan 8.250 nan 0.000 0.507 51 D N -1.516 119.034 120.400 0.250 0.000 2.683 51 D HA 0.227 4.869 4.640 0.003 0.000 0.246 51 D C -1.632 174.927 176.300 0.431 0.000 1.238 51 D CA -0.575 53.569 54.000 0.240 0.000 0.759 51 D CB 0.987 41.781 40.800 -0.011 0.000 1.349 51 D HN -0.061 nan 8.370 nan 0.000 0.426 52 F N -1.590 118.429 119.950 0.115 0.000 2.773 52 F HA 0.734 5.262 4.527 0.003 0.000 0.314 52 F C -1.459 174.390 175.800 0.080 0.000 1.160 52 F CA -0.735 57.326 58.000 0.102 0.000 0.920 52 F CB 1.746 40.770 39.000 0.041 0.000 1.323 52 F HN 0.087 nan 8.300 nan 0.000 0.457 53 T N 2.186 116.818 114.554 0.130 0.000 2.881 53 T HA 0.483 4.835 4.350 0.003 0.000 0.291 53 T C -2.921 171.880 174.700 0.168 0.000 0.990 53 T CA -1.300 60.813 62.100 0.022 0.000 0.976 53 T CB 1.767 70.666 68.868 0.052 0.000 0.970 53 T HN 0.350 nan 8.240 nan 0.000 0.438 54 P HA 0.108 nan 4.420 nan 0.000 0.266 54 P C -0.251 177.137 177.300 0.148 0.000 1.193 54 P CA -0.091 63.131 63.100 0.203 0.000 0.770 54 P CB 0.325 32.120 31.700 0.158 0.000 0.836 55 S N 2.891 118.680 115.700 0.148 0.000 2.563 55 S HA 0.238 4.710 4.470 0.003 0.000 0.284 55 S C 0.472 175.228 174.600 0.260 0.000 1.331 55 S CA -0.052 58.260 58.200 0.187 0.000 1.047 55 S CB -0.078 63.221 63.200 0.165 0.000 0.859 55 S HN 0.609 nan 8.310 nan 0.000 0.514 56 R N 1.103 121.786 120.500 0.306 0.000 2.741 56 R HA 0.316 4.658 4.340 0.003 0.000 0.276 56 R C -1.875 174.405 176.300 -0.034 0.000 1.028 56 R CA -0.936 55.290 56.100 0.209 0.000 0.865 56 R CB 0.878 31.224 30.300 0.077 0.000 1.268 56 R HN 0.564 nan 8.270 nan 0.000 0.475 57 Q N 1.239 120.776 119.800 -0.438 0.000 2.267 57 Q HA 0.287 4.629 4.340 0.003 0.000 0.255 57 Q C -0.589 175.221 176.000 -0.316 0.000 0.923 57 Q CA -0.346 55.059 55.803 -0.662 0.000 0.925 57 Q CB 1.762 29.926 28.738 -0.957 0.000 1.195 57 Q HN 0.542 nan 8.270 nan 0.000 0.417 58 S N 2.588 118.156 115.700 -0.220 0.000 2.568 58 S HA 0.037 4.509 4.470 0.003 0.000 0.282 58 S C 1.255 175.727 174.600 -0.213 0.000 1.338 58 S CA -0.183 57.945 58.200 -0.121 0.000 1.045 58 S CB 0.445 63.635 63.200 -0.016 0.000 0.873 58 S HN 0.549 nan 8.310 nan 0.000 0.516 59 L N 1.535 122.599 121.223 -0.265 0.000 2.270 59 L HA 0.093 4.435 4.340 0.003 0.000 0.210 59 L C 0.493 176.918 176.870 -0.743 0.000 1.104 59 L CA 0.904 55.427 54.840 -0.529 0.000 0.804 59 L CB -0.290 41.358 42.059 -0.684 0.000 0.937 59 L HN 0.654 nan 8.230 nan 0.000 0.450 60 H N -1.863 117.169 119.070 -0.063 0.000 2.995 60 H HA 0.638 5.196 4.556 0.003 0.000 0.305 60 H C 0.785 176.072 175.328 -0.070 0.000 1.510 60 H CA -0.210 55.803 56.048 -0.059 0.000 1.376 60 H CB 0.193 29.925 29.762 -0.049 0.000 1.918 60 H HN 0.008 nan 8.280 nan 0.000 0.709 61 G N -0.342 108.508 108.800 0.082 0.000 2.596 61 G HA2 -0.385 3.577 3.960 0.003 0.000 0.295 61 G HA3 -0.385 3.577 3.960 0.003 0.000 0.295 61 G C 1.178 176.056 174.900 -0.037 0.000 1.240 61 G CA 1.051 46.147 45.100 -0.006 0.000 0.985 61 G HN 1.075 nan 8.290 nan 0.000 0.555 62 T N -1.207 113.306 114.554 -0.067 0.000 3.160 62 T HA 0.308 4.660 4.350 0.003 0.000 0.257 62 T C 0.989 175.646 174.700 -0.070 0.000 1.147 62 T CA 1.315 63.377 62.100 -0.064 0.000 1.064 62 T CB -0.262 68.562 68.868 -0.072 0.000 0.949 62 T HN 1.246 nan 8.240 nan 0.000 0.526 63 K N 1.415 121.765 120.400 -0.084 0.000 3.077 63 K HA -0.126 4.196 4.320 0.003 0.000 0.264 63 K C -1.054 175.467 176.600 -0.130 0.000 1.008 63 K CA 0.530 56.743 56.287 -0.123 0.000 0.740 63 K CB -1.594 30.812 32.500 -0.155 0.000 1.273 63 K HN 0.514 nan 8.250 nan 0.000 0.477 64 D N -0.222 120.157 120.400 -0.035 0.000 2.357 64 D HA 0.075 4.717 4.640 0.003 0.000 0.242 64 D C 0.566 176.917 176.300 0.086 0.000 1.153 64 D CA -0.023 54.024 54.000 0.078 0.000 0.918 64 D CB 0.361 41.282 40.800 0.201 0.000 1.181 64 D HN 0.069 nan 8.370 nan 0.000 0.435 65 W N 0.471 121.858 121.300 0.145 0.000 2.181 65 W HA 0.334 4.996 4.660 0.003 0.000 0.335 65 W C 0.334 176.927 176.519 0.123 0.000 1.310 65 W CA -0.094 57.316 57.345 0.107 0.000 1.226 65 W CB 0.465 29.975 29.460 0.082 0.000 1.155 65 W HN -0.061 nan 8.180 nan 0.000 0.565 66 V N 3.417 123.474 119.914 0.238 0.000 2.971 66 V HA 0.745 4.866 4.120 0.003 0.000 0.309 66 V C -0.965 175.118 176.094 -0.019 0.000 1.130 66 V CA -0.490 61.793 62.300 -0.029 0.000 0.964 66 V CB 2.438 34.148 31.823 -0.189 0.000 1.029 66 V HN 0.457 nan 8.190 nan 0.000 0.427 67 T N 3.548 118.030 114.554 -0.119 0.000 2.933 67 T HA 0.668 5.020 4.350 0.003 0.000 0.305 67 T C -0.863 173.787 174.700 -0.085 0.000 1.092 67 T CA -0.134 61.944 62.100 -0.036 0.000 1.008 67 T CB 1.622 70.489 68.868 -0.002 0.000 1.102 67 T HN 0.883 nan 8.240 nan 0.000 0.469 68 T N 3.152 117.710 114.554 0.005 0.000 2.829 68 T HA 0.720 5.072 4.350 0.003 0.000 0.280 68 T C -0.428 174.280 174.700 0.013 0.000 0.999 68 T CA -0.612 61.469 62.100 -0.031 0.000 0.983 68 T CB 1.250 70.152 68.868 0.056 0.000 0.968 68 T HN 0.834 nan 8.240 nan 0.000 0.446 69 V N 0.573 120.427 119.914 -0.100 0.000 2.925 69 V HA 0.721 4.843 4.120 0.003 0.000 0.311 69 V C -2.016 174.014 176.094 -0.107 0.000 1.104 69 V CA -1.170 61.148 62.300 0.030 0.000 0.954 69 V CB 1.693 33.523 31.823 0.011 0.000 1.022 69 V HN 0.796 nan 8.190 nan 0.000 0.427 70 Y N 3.356 123.693 120.300 0.062 0.000 2.356 70 Y HA 0.686 5.237 4.550 0.003 0.000 0.334 70 Y C 0.035 176.006 175.900 0.119 0.000 0.958 70 Y CA -0.594 57.550 58.100 0.073 0.000 1.196 70 Y CB 1.756 40.267 38.460 0.086 0.000 1.137 70 Y HN 0.588 nan 8.280 nan 0.000 0.485 71 L N 3.576 124.921 121.223 0.203 0.000 2.307 71 L HA 0.375 4.717 4.340 0.003 0.000 0.282 71 L C -0.798 176.264 176.870 0.321 0.000 1.051 71 L CA -0.612 54.368 54.840 0.232 0.000 0.804 71 L CB 1.406 43.566 42.059 0.169 0.000 1.197 71 L HN 0.750 nan 8.230 nan 0.000 0.431 72 W N 4.835 126.213 121.300 0.130 0.000 2.864 72 W HA 0.491 5.154 4.660 0.004 0.000 0.343 72 W C -1.270 175.328 176.519 0.132 0.000 1.109 72 W CA -0.317 57.112 57.345 0.140 0.000 1.192 72 W CB 1.623 31.183 29.460 0.165 0.000 1.426 72 W HN 0.534 nan 8.180 nan 0.000 0.529 73 D N 2.488 122.356 120.400 -0.888 0.000 2.615 73 D HA 0.368 5.010 4.640 0.003 0.000 0.267 73 D C -2.506 172.758 176.300 -1.727 0.000 1.236 73 D CA -1.936 51.472 54.000 -0.988 0.000 0.839 73 D CB 1.626 42.238 40.800 -0.314 0.000 1.380 73 D HN 0.126 nan 8.370 nan 0.000 0.433 74 P HA -0.066 nan 4.420 nan 0.000 0.227 74 P C 1.003 178.066 177.300 -0.394 0.000 1.145 74 P CA 1.790 64.511 63.100 -0.631 0.000 0.769 74 P CB -0.063 31.464 31.700 -0.288 0.000 0.769 75 T N -5.490 108.824 114.554 -0.400 0.000 3.081 75 T HA 0.046 4.397 4.350 0.003 0.000 0.255 75 T C 0.876 175.476 174.700 -0.166 0.000 1.113 75 T CA 0.076 62.051 62.100 -0.209 0.000 1.082 75 T CB -1.014 67.773 68.868 -0.134 0.000 0.939 75 T HN 0.016 nan 8.240 nan 0.000 0.506 76 C N 2.700 121.836 119.300 -0.273 0.000 2.464 76 C HA 0.677 5.139 4.460 0.003 0.000 0.398 76 C C 0.220 175.259 174.990 0.083 0.000 1.451 76 C CA -1.312 57.655 59.018 -0.085 0.000 1.986 76 C CB 0.987 28.690 27.740 -0.060 0.000 2.004 76 C HN 0.593 nan 8.230 nan 0.000 0.530 77 D N -0.427 120.104 120.400 0.218 0.000 2.272 77 D HA 0.394 5.036 4.640 0.003 0.000 0.247 77 D C 0.696 177.233 176.300 0.395 0.000 0.990 77 D CA -0.120 54.039 54.000 0.266 0.000 0.931 77 D CB 0.855 41.743 40.800 0.147 0.000 1.195 77 D HN 0.752 nan 8.370 nan 0.000 0.477 78 T N -0.638 114.091 114.554 0.292 0.000 2.969 78 T HA -0.125 4.227 4.350 0.003 0.000 0.271 78 T C 1.756 176.508 174.700 0.086 0.000 1.127 78 T CA 2.324 64.502 62.100 0.130 0.000 1.102 78 T CB -0.507 68.365 68.868 0.006 0.000 0.855 78 T HN 0.570 nan 8.240 nan 0.000 0.536 79 S N -0.230 115.542 115.700 0.120 0.000 2.458 79 S HA 0.471 4.943 4.470 0.003 0.000 0.223 79 S C 1.456 176.116 174.600 0.101 0.000 1.019 79 S CA 0.672 58.920 58.200 0.081 0.000 0.937 79 S CB 0.106 63.345 63.200 0.066 0.000 0.788 79 S HN 0.473 nan 8.310 nan 0.000 0.511 80 S N 0.099 115.897 115.700 0.164 0.000 2.554 80 S HA 0.540 5.012 4.470 0.003 0.000 0.278 80 S C 0.826 175.569 174.600 0.237 0.000 1.242 80 S CA -0.593 57.714 58.200 0.179 0.000 1.051 80 S CB 0.796 64.109 63.200 0.189 0.000 0.986 80 S HN 0.404 nan 8.310 nan 0.000 0.502 81 I N 3.551 124.234 120.570 0.189 0.000 3.059 81 I HA 0.276 4.448 4.170 0.003 0.000 0.270 81 I C 0.928 177.253 176.117 0.347 0.000 1.238 81 I CA 1.175 62.586 61.300 0.184 0.000 1.478 81 I CB -0.505 37.489 38.000 -0.011 0.000 1.097 81 I HN 0.946 nan 8.210 nan 0.000 0.455 82 G N 0.891 109.903 108.800 0.352 0.000 2.447 82 G HA2 -0.178 3.784 3.960 0.003 0.000 0.220 82 G HA3 -0.178 3.784 3.960 0.003 0.000 0.220 82 G C -1.098 173.967 174.900 0.275 0.000 1.261 82 G CA -0.289 45.009 45.100 0.331 0.000 1.000 82 G HN 0.177 nan 8.290 nan 0.000 0.515 83 L N 1.082 122.409 121.223 0.175 0.000 2.313 83 L HA 0.576 4.918 4.340 0.003 0.000 0.282 83 L C 0.906 177.711 176.870 -0.109 0.000 1.092 83 L CA 0.019 54.894 54.840 0.057 0.000 0.831 83 L CB 1.107 43.190 42.059 0.041 0.000 1.159 83 L HN 0.756 nan 8.230 nan 0.000 0.442 84 Q N 5.290 124.927 119.800 -0.271 0.000 2.296 84 Q HA 0.429 4.771 4.340 0.003 0.000 0.262 84 Q C -1.335 174.345 176.000 -0.534 0.000 0.981 84 Q CA -0.069 55.285 55.803 -0.748 0.000 0.905 84 Q CB 0.614 28.947 28.738 -0.677 0.000 1.186 84 Q HN 0.741 nan 8.270 nan 0.000 0.399 85 I N 3.952 124.167 120.570 -0.592 0.000 2.499 85 I HA 0.266 4.438 4.170 0.003 0.000 0.288 85 I C -0.818 174.983 176.117 -0.526 0.000 1.048 85 I CA -0.888 60.150 61.300 -0.437 0.000 1.062 85 I CB 1.735 39.579 38.000 -0.261 0.000 1.238 85 I HN 0.601 nan 8.210 nan 0.000 0.426 86 H N 6.846 125.755 119.070 -0.268 0.000 2.519 86 H HA 0.501 5.059 4.556 0.003 0.000 0.316 86 H C -0.710 174.295 175.328 -0.539 0.000 1.065 86 H CA -0.477 55.311 56.048 -0.433 0.000 1.264 86 H CB 1.701 31.211 29.762 -0.419 0.000 1.413 86 H HN 0.341 nan 8.280 nan 0.000 0.465 87 L N 4.753 125.682 121.223 -0.490 0.000 2.282 87 L HA 0.363 4.705 4.340 0.003 0.000 0.288 87 L C -0.429 176.180 176.870 -0.436 0.000 1.033 87 L CA -0.404 54.133 54.840 -0.506 0.000 0.807 87 L CB 0.526 42.311 42.059 -0.456 0.000 1.209 87 L HN 0.344 nan 8.230 nan 0.000 0.423 88 F N 0.815 120.764 119.950 -0.001 0.000 2.579 88 F HA 0.624 5.152 4.527 0.003 0.000 0.324 88 F C 0.314 176.272 175.800 0.263 0.000 1.058 88 F CA -0.677 57.400 58.000 0.128 0.000 0.944 88 F CB 2.245 41.287 39.000 0.071 0.000 1.245 88 F HN 0.299 nan 8.300 nan 0.000 0.477 89 S N 0.414 116.403 115.700 0.481 0.000 2.572 89 S HA 0.399 4.871 4.470 0.003 0.000 0.274 89 S C -0.464 174.339 174.600 0.339 0.000 1.150 89 S CA -0.773 57.651 58.200 0.372 0.000 0.944 89 S CB 1.143 64.522 63.200 0.299 0.000 1.071 89 S HN 0.719 nan 8.310 nan 0.000 0.479 90 K N 2.462 123.001 120.400 0.232 0.000 2.373 90 K HA 0.154 4.476 4.320 0.003 0.000 0.202 90 K C 0.615 177.310 176.600 0.158 0.000 1.025 90 K CA -0.026 56.368 56.287 0.178 0.000 1.115 90 K CB 0.433 32.995 32.500 0.103 0.000 0.858 90 K HN 0.706 nan 8.250 nan 0.000 0.525 91 Q N 0.296 120.187 119.800 0.151 0.000 2.211 91 Q HA 0.327 4.669 4.340 0.003 0.000 0.301 91 Q C 0.101 176.139 176.000 0.064 0.000 0.884 91 Q CA -0.526 55.332 55.803 0.091 0.000 1.115 91 Q CB 0.827 29.592 28.738 0.046 0.000 1.217 91 Q HN 0.114 nan 8.270 nan 0.000 0.451 92 G N 1.910 110.787 108.800 0.128 0.000 2.712 92 G HA2 -0.264 3.697 3.960 0.003 0.000 0.683 92 G HA3 -0.264 3.697 3.960 0.003 0.000 0.683 92 G C -1.304 173.347 174.900 -0.415 0.000 1.320 92 G CA -0.616 44.448 45.100 -0.060 0.000 0.847 92 G HN 0.486 nan 8.290 nan 0.000 0.553 93 N N 0.712 118.799 118.700 -1.021 0.000 2.739 93 N HA 0.345 5.086 4.740 0.003 0.000 0.266 93 N C 0.373 175.616 175.510 -0.444 0.000 1.168 93 N CA 0.234 52.646 53.050 -1.064 0.000 1.055 93 N CB 0.100 37.537 38.487 -1.750 0.000 1.393 93 N HN 0.581 nan 8.380 nan 0.000 0.514 94 D N 2.823 123.092 120.400 -0.218 0.000 2.593 94 D HA 0.087 4.729 4.640 0.003 0.000 0.241 94 D C 0.260 176.550 176.300 -0.017 0.000 1.257 94 D CA -0.300 53.635 54.000 -0.107 0.000 0.828 94 D CB 0.035 40.783 40.800 -0.085 0.000 1.049 94 D HN 0.301 nan 8.370 nan 0.000 0.490 95 L N -0.110 121.097 121.223 -0.026 0.000 2.466 95 L HA 0.375 4.717 4.340 0.003 0.000 0.257 95 L C -1.961 174.819 176.870 -0.150 0.000 1.189 95 L CA -2.076 52.761 54.840 -0.004 0.000 0.813 95 L CB 0.140 42.227 42.059 0.048 0.000 1.118 95 L HN -0.249 nan 8.230 nan 0.000 0.471 96 P HA -0.029 nan 4.420 nan 0.000 0.264 96 P C -0.862 176.308 177.300 -0.216 0.000 1.183 96 P CA 0.061 62.795 63.100 -0.609 0.000 0.763 96 P CB 0.445 31.657 31.700 -0.813 0.000 0.807 97 V N 6.264 126.110 119.914 -0.113 0.000 2.304 97 V HA 0.244 4.365 4.120 0.003 0.000 0.269 97 V C 0.486 176.499 176.094 -0.137 0.000 1.036 97 V CA -0.219 62.030 62.300 -0.085 0.000 0.840 97 V CB 0.039 31.834 31.823 -0.047 0.000 1.036 97 V HN 0.413 nan 8.190 nan 0.000 0.466 98 I N 4.358 124.794 120.570 -0.224 0.000 2.396 98 I HA 0.349 4.521 4.170 0.003 0.000 0.292 98 I C 1.098 176.923 176.117 -0.487 0.000 0.999 98 I CA -0.105 60.934 61.300 -0.434 0.000 1.310 98 I CB 1.551 39.120 38.000 -0.719 0.000 1.404 98 I HN 0.511 nan 8.210 nan 0.000 0.496 99 K N 4.551 124.721 120.400 -0.384 0.000 2.313 99 K HA 0.145 4.466 4.320 0.003 0.000 0.197 99 K C 0.009 176.513 176.600 -0.160 0.000 1.061 99 K CA 0.445 56.611 56.287 -0.202 0.000 0.980 99 K CB 0.620 33.062 32.500 -0.095 0.000 0.888 99 K HN 0.761 nan 8.250 nan 0.000 0.502 100 Q N -0.838 118.796 119.800 -0.276 0.000 2.522 100 Q HA 0.265 4.607 4.340 0.003 0.000 0.285 100 Q C -1.106 174.829 176.000 -0.108 0.000 0.982 100 Q CA -0.982 54.791 55.803 -0.049 0.000 0.805 100 Q CB 1.637 30.394 28.738 0.033 0.000 1.457 100 Q HN -0.197 nan 8.270 nan 0.000 0.394 101 V N 1.356 121.327 119.914 0.096 0.000 2.763 101 V HA 0.318 4.440 4.120 0.003 0.000 0.306 101 V C 1.362 177.267 176.094 -0.314 0.000 1.059 101 V CA 2.236 64.531 62.300 -0.008 0.000 1.138 101 V CB 0.589 32.505 31.823 0.154 0.000 0.940 101 V HN 1.135 nan 8.190 nan 0.000 0.489 102 G N 3.149 111.480 108.800 -0.782 0.000 2.238 102 G HA2 -0.174 3.788 3.960 0.003 0.000 0.217 102 G HA3 -0.174 3.788 3.960 0.003 0.000 0.217 102 G C 0.163 174.670 174.900 -0.655 0.000 0.996 102 G CA -0.074 44.154 45.100 -1.453 0.000 0.632 102 G HN 0.631 nan 8.290 nan 0.000 0.503 103 Q N 1.429 121.011 119.800 -0.362 0.000 2.313 103 Q HA 0.372 4.714 4.340 0.003 0.000 0.266 103 Q C -2.507 173.476 176.000 -0.029 0.000 0.989 103 Q CA -1.432 54.269 55.803 -0.169 0.000 0.890 103 Q CB 1.083 29.734 28.738 -0.145 0.000 1.200 103 Q HN 0.204 nan 8.270 nan 0.000 0.396 104 P HA 0.084 nan 4.420 nan 0.000 0.276 104 P C -1.266 176.332 177.300 0.496 0.000 1.230 104 P CA -0.198 63.105 63.100 0.340 0.000 0.776 104 P CB 0.572 32.499 31.700 0.380 0.000 0.888 105 L N 4.635 126.133 121.223 0.457 0.000 2.438 105 L HA 0.531 4.873 4.340 0.003 0.000 0.270 105 L C -1.618 175.428 176.870 0.294 0.000 0.972 105 L CA -0.651 54.408 54.840 0.365 0.000 0.831 105 L CB 1.565 43.746 42.059 0.202 0.000 1.273 105 L HN 0.211 nan 8.230 nan 0.000 0.405 106 L N 5.882 127.196 121.223 0.152 0.000 2.287 106 L HA 0.633 4.974 4.340 0.003 0.000 0.287 106 L C -1.528 175.446 176.870 0.172 0.000 1.022 106 L CA -0.489 54.288 54.840 -0.103 0.000 0.814 106 L CB 1.127 42.916 42.059 -0.450 0.000 1.217 106 L HN 0.676 nan 8.230 nan 0.000 0.420 107 L N 5.190 126.557 121.223 0.239 0.000 2.341 107 L HA 0.464 4.806 4.340 0.003 0.000 0.278 107 L C -0.555 176.480 176.870 0.274 0.000 1.005 107 L CA -0.572 54.433 54.840 0.276 0.000 0.818 107 L CB 1.574 43.740 42.059 0.179 0.000 1.259 107 L HN 0.594 nan 8.230 nan 0.000 0.418 108 H N 5.825 125.001 119.070 0.177 0.000 2.551 108 H HA 0.246 4.804 4.556 0.003 0.000 0.321 108 H C -1.011 174.387 175.328 0.117 0.000 1.028 108 H CA -0.291 55.799 56.048 0.070 0.000 1.215 108 H CB 1.089 30.867 29.762 0.027 0.000 1.414 108 H HN 0.632 nan 8.280 nan 0.000 0.480 109 Q N 4.458 124.093 119.800 -0.275 0.000 2.264 109 Q HA -0.117 4.225 4.340 0.003 0.000 0.291 109 Q C -1.296 174.668 176.000 -0.061 0.000 1.246 109 Q CA 0.284 55.946 55.803 -0.236 0.000 0.633 109 Q CB -1.129 27.427 28.738 -0.303 0.000 0.962 109 Q HN 0.584 nan 8.270 nan 0.000 0.338 110 I N 1.332 121.867 120.570 -0.059 0.000 2.436 110 I HA 0.302 4.474 4.170 0.003 0.000 0.289 110 I C 0.893 176.987 176.117 -0.038 0.000 1.010 110 I CA -0.276 60.992 61.300 -0.054 0.000 1.098 110 I CB 1.947 39.916 38.000 -0.053 0.000 1.266 110 I HN 0.023 nan 8.210 nan 0.000 0.434 111 T N 6.689 121.227 114.554 -0.027 0.000 2.832 111 T HA 0.405 4.757 4.350 0.003 0.000 0.296 111 T C -0.061 174.636 174.700 -0.005 0.000 0.968 111 T CA -0.204 61.889 62.100 -0.012 0.000 1.107 111 T CB 0.643 69.510 68.868 -0.001 0.000 0.916 111 T HN 0.123 nan 8.240 nan 0.000 0.517 112 L N 4.974 126.197 121.223 0.002 0.000 2.296 112 L HA 0.649 4.991 4.340 0.003 0.000 0.286 112 L C 0.251 177.134 176.870 0.022 0.000 1.023 112 L CA -0.165 54.681 54.840 0.011 0.000 0.812 112 L CB 1.121 43.188 42.059 0.013 0.000 1.223 112 L HN 0.741 nan 8.230 nan 0.000 0.421 113 R N 0.923 121.445 120.500 0.036 0.000 2.764 113 R HA 0.779 5.120 4.340 0.003 0.000 0.270 113 R C -1.129 175.218 176.300 0.078 0.000 1.014 113 R CA -0.718 55.413 56.100 0.051 0.000 0.904 113 R CB 1.166 31.496 30.300 0.051 0.000 1.236 113 R HN 0.350 nan 8.270 nan 0.000 0.466 114 S N 0.637 116.389 115.700 0.086 0.000 2.562 114 S HA 0.422 4.894 4.470 0.003 0.000 0.275 114 S C -1.436 173.277 174.600 0.187 0.000 1.281 114 S CA -0.427 57.835 58.200 0.104 0.000 1.045 114 S CB 0.461 63.700 63.200 0.065 0.000 0.962 114 S HN 0.518 nan 8.310 nan 0.000 0.503 115 Y N 1.437 121.757 120.300 0.033 0.000 2.390 115 Y HA 0.340 4.892 4.550 0.003 0.000 0.324 115 Y C 0.083 176.007 175.900 0.040 0.000 1.151 115 Y CA -0.752 57.371 58.100 0.039 0.000 1.053 115 Y CB 0.829 39.321 38.460 0.054 0.000 1.277 115 Y HN 0.747 nan 8.280 nan 0.000 0.432 116 R N 4.413 124.505 120.500 -0.680 0.000 3.301 116 R HA -0.278 4.064 4.340 0.003 0.000 0.249 116 R C -0.341 175.844 176.300 -0.193 0.000 0.964 116 R CA 1.600 57.401 56.100 -0.499 0.000 0.653 116 R CB -1.279 28.637 30.300 -0.640 0.000 1.043 116 R HN 0.902 nan 8.270 nan 0.000 0.454 117 D N -0.858 119.478 120.400 -0.107 0.000 2.800 117 D HA -0.185 4.457 4.640 0.003 0.000 0.232 117 D C -0.834 175.466 176.300 -0.000 0.000 1.137 117 D CA 1.759 55.737 54.000 -0.037 0.000 0.718 117 D CB -0.149 40.630 40.800 -0.036 0.000 1.084 117 D HN 0.573 nan 8.370 nan 0.000 0.432 118 R N -0.928 119.587 120.500 0.025 0.000 2.643 118 R HA 0.476 4.818 4.340 0.003 0.000 0.269 118 R C -0.752 175.597 176.300 0.082 0.000 1.037 118 R CA -0.825 55.310 56.100 0.059 0.000 0.894 118 R CB 1.569 31.914 30.300 0.075 0.000 1.238 118 R HN -0.048 nan 8.270 nan 0.000 0.459 119 T N 2.212 116.807 114.554 0.069 0.000 2.869 119 T HA 0.172 4.524 4.350 0.003 0.000 0.295 119 T C -0.387 174.348 174.700 0.058 0.000 0.987 119 T CA -0.081 62.058 62.100 0.064 0.000 1.109 119 T CB 1.050 69.947 68.868 0.047 0.000 0.932 119 T HN 0.379 nan 8.240 nan 0.000 0.518 120 Q N 1.158 120.991 119.800 0.055 0.000 2.397 120 Q HA 0.610 4.952 4.340 0.003 0.000 0.275 120 Q C -0.756 175.234 176.000 -0.016 0.000 1.090 120 Q CA -0.926 54.883 55.803 0.009 0.000 0.809 120 Q CB 1.897 30.675 28.738 0.066 0.000 1.362 120 Q HN 0.813 nan 8.270 nan 0.000 0.431 121 G N 2.142 110.894 108.800 -0.081 0.000 2.356 121 G HA2 0.579 4.540 3.960 0.003 0.000 0.322 121 G HA3 0.579 4.540 3.960 0.003 0.000 0.322 121 G C -1.484 173.384 174.900 -0.053 0.000 1.125 121 G CA -0.305 44.754 45.100 -0.068 0.000 0.885 121 G HN 0.352 nan 8.290 nan 0.000 0.467 122 L N 1.967 123.188 121.223 -0.004 0.000 2.404 122 L HA 0.385 4.726 4.340 0.003 0.000 0.272 122 L C 0.788 177.669 176.870 0.019 0.000 0.980 122 L CA -1.025 53.862 54.840 0.078 0.000 0.836 122 L CB 1.477 43.602 42.059 0.110 0.000 1.238 122 L HN 0.692 nan 8.230 nan 0.000 0.408 123 S N 2.987 118.669 115.700 -0.030 0.000 2.568 123 S HA 0.343 4.815 4.470 0.003 0.000 0.282 123 S C 0.311 174.934 174.600 0.040 0.000 1.338 123 S CA -0.552 57.560 58.200 -0.147 0.000 1.045 123 S CB 0.619 63.483 63.200 -0.561 0.000 0.873 123 S HN 0.378 nan 8.310 nan 0.000 0.516 124 K N 1.550 121.991 120.400 0.068 0.000 2.168 124 K HA 0.146 4.468 4.320 0.003 0.000 0.258 124 K C 0.815 177.534 176.600 0.199 0.000 1.010 124 K CA -0.499 55.846 56.287 0.097 0.000 0.929 124 K CB 0.440 32.969 32.500 0.049 0.000 0.998 124 K HN 0.650 nan 8.250 nan 0.000 0.479 125 D N 1.520 122.005 120.400 0.140 0.000 2.158 125 D HA -0.182 4.460 4.640 0.003 0.000 0.197 125 D C 0.835 177.235 176.300 0.166 0.000 0.995 125 D CA 1.692 55.786 54.000 0.156 0.000 0.846 125 D CB 0.272 41.120 40.800 0.081 0.000 0.941 125 D HN 0.420 nan 8.370 nan 0.000 0.456 126 Q N 0.206 120.076 119.800 0.117 0.000 2.201 126 Q HA 0.167 4.509 4.340 0.003 0.000 0.217 126 Q C 0.155 176.189 176.000 0.057 0.000 0.860 126 Q CA -0.440 55.396 55.803 0.055 0.000 0.984 126 Q CB -1.054 27.698 28.738 0.023 0.000 1.095 126 Q HN 0.339 nan 8.270 nan 0.000 0.477 127 F N 0.132 120.094 119.950 0.019 0.000 2.589 127 F HA 0.374 4.902 4.527 0.003 0.000 0.352 127 F C 0.188 176.047 175.800 0.098 0.000 1.168 127 F CA -0.613 57.401 58.000 0.023 0.000 1.353 127 F CB 0.734 39.755 39.000 0.036 0.000 1.116 127 F HN -0.162 nan 8.300 nan 0.000 0.608 128 R N 2.633 123.196 120.500 0.105 0.000 2.912 128 R HA 0.539 4.881 4.340 0.003 0.000 0.262 128 R C -1.482 174.979 176.300 0.268 0.000 1.057 128 R CA -0.977 55.126 56.100 0.004 0.000 0.981 128 R CB 1.828 32.168 30.300 0.067 0.000 1.201 128 R HN 0.976 nan 8.270 nan 0.000 0.484 129 Y N -2.823 117.470 120.300 -0.011 0.000 2.656 129 Y HA 0.781 5.333 4.550 0.003 0.000 0.334 129 Y C -1.982 173.867 175.900 -0.086 0.000 1.179 129 Y CA -1.280 56.844 58.100 0.040 0.000 1.050 129 Y CB 1.420 39.966 38.460 0.142 0.000 1.308 129 Y HN 0.699 nan 8.280 nan 0.000 0.456 130 A N 3.196 125.969 122.820 -0.079 0.000 2.398 130 A HA 0.734 5.056 4.320 0.003 0.000 0.301 130 A C -2.248 175.207 177.584 -0.214 0.000 1.041 130 A CA -0.783 51.009 52.037 -0.409 0.000 0.711 130 A CB 1.700 20.381 19.000 -0.532 0.000 1.240 130 A HN 0.890 nan 8.150 nan 0.000 0.420 131 L N 2.998 124.020 121.223 -0.335 0.000 2.385 131 L HA 0.583 4.924 4.340 0.003 0.000 0.273 131 L C -1.204 175.499 176.870 -0.279 0.000 0.990 131 L CA -0.511 54.289 54.840 -0.067 0.000 0.821 131 L CB 1.458 43.574 42.059 0.095 0.000 1.279 131 L HN 0.827 nan 8.230 nan 0.000 0.412 132 W N 3.650 124.952 121.300 0.003 0.000 2.655 132 W HA 0.431 5.094 4.660 0.004 0.000 0.358 132 W C -2.266 174.083 176.519 -0.283 0.000 1.100 132 W CA -1.505 55.784 57.345 -0.093 0.000 1.195 132 W CB 1.694 31.164 29.460 0.016 0.000 1.403 132 W HN 0.317 nan 8.180 nan 0.000 0.589 133 P HA -0.009 nan 4.420 nan 0.000 0.274 133 P C -0.423 176.556 177.300 -0.535 0.000 1.246 133 P CA -0.120 62.758 63.100 -0.369 0.000 0.795 133 P CB 0.647 32.131 31.700 -0.360 0.000 1.006 134 D N 0.770 120.999 120.400 -0.284 0.000 2.470 134 D HA 0.079 4.721 4.640 0.003 0.000 0.226 134 D C 0.628 176.884 176.300 -0.073 0.000 1.196 134 D CA -0.109 53.791 54.000 -0.168 0.000 0.979 134 D CB -0.850 39.908 40.800 -0.070 0.000 1.059 134 D HN 0.153 nan 8.370 nan 0.000 0.515 135 F N 1.314 121.325 119.950 0.102 0.000 2.115 135 F HA -0.241 4.288 4.527 0.003 0.000 0.300 135 F C 2.547 178.403 175.800 0.092 0.000 1.092 135 F CA 0.988 59.044 58.000 0.093 0.000 1.245 135 F CB -0.441 38.607 39.000 0.080 0.000 0.995 135 F HN 0.280 nan 8.300 nan 0.000 0.481 136 S N -0.975 114.914 115.700 0.315 0.000 2.595 136 S HA -0.075 4.397 4.470 0.003 0.000 0.235 136 S C 0.925 175.626 174.600 0.169 0.000 0.974 136 S CA 0.281 58.616 58.200 0.225 0.000 0.942 136 S CB -0.371 62.978 63.200 0.248 0.000 0.766 136 S HN 0.219 nan 8.310 nan 0.000 0.536 137 S N 1.320 117.113 115.700 0.154 0.000 2.586 137 S HA 0.257 4.729 4.470 0.003 0.000 0.274 137 S C 1.119 175.769 174.600 0.084 0.000 1.281 137 S CA -0.776 57.491 58.200 0.111 0.000 1.035 137 S CB 0.484 63.737 63.200 0.088 0.000 0.962 137 S HN 0.234 nan 8.310 nan 0.000 0.512 138 N N 1.827 120.566 118.700 0.066 0.000 2.216 138 N HA -0.040 4.701 4.740 0.003 0.000 0.183 138 N C 0.725 176.262 175.510 0.046 0.000 1.017 138 N CA 0.394 53.475 53.050 0.052 0.000 0.861 138 N CB -0.508 38.004 38.487 0.041 0.000 0.986 138 N HN 0.557 nan 8.380 nan 0.000 0.428 139 S N 0.706 116.432 115.700 0.043 0.000 2.563 139 S HA 0.016 4.488 4.470 0.003 0.000 0.284 139 S C 0.924 175.543 174.600 0.031 0.000 1.331 139 S CA 0.197 58.417 58.200 0.033 0.000 1.047 139 S CB 0.616 63.834 63.200 0.030 0.000 0.859 139 S HN 0.169 nan 8.310 nan 0.000 0.514 140 K N 1.239 121.654 120.400 0.024 0.000 2.374 140 K HA 0.125 4.447 4.320 0.003 0.000 0.202 140 K C -0.341 176.265 176.600 0.009 0.000 1.040 140 K CA 0.000 56.301 56.287 0.023 0.000 1.085 140 K CB 0.349 32.867 32.500 0.029 0.000 0.873 140 K HN 0.691 nan 8.250 nan 0.000 0.539 141 D N 0.810 121.211 120.400 0.002 0.000 2.891 141 D HA -0.034 4.608 4.640 0.003 0.000 0.312 141 D C 0.997 177.284 176.300 -0.021 0.000 1.354 141 D CA -0.125 53.870 54.000 -0.009 0.000 0.838 141 D CB 0.360 41.158 40.800 -0.003 0.000 1.117 141 D HN -0.009 nan 8.370 nan 0.000 0.473 142 T N -1.924 112.610 114.554 -0.033 0.000 2.904 142 T HA -0.060 4.292 4.350 0.003 0.000 0.267 142 T C 0.906 175.559 174.700 -0.079 0.000 1.059 142 T CA 0.127 62.195 62.100 -0.054 0.000 1.137 142 T CB -0.131 68.697 68.868 -0.067 0.000 0.879 142 T HN 0.163 nan 8.240 nan 0.000 0.467 143 L N 3.699 124.874 121.223 -0.081 0.000 2.270 143 L HA 0.474 4.816 4.340 0.003 0.000 0.286 143 L C 0.189 177.020 176.870 -0.065 0.000 1.059 143 L CA -1.390 53.398 54.840 -0.087 0.000 0.839 143 L CB -0.289 41.710 42.059 -0.101 0.000 1.221 143 L HN 0.557 nan 8.230 nan 0.000 0.431 144 C N 3.600 122.863 119.300 -0.061 0.000 2.396 144 C HA 0.674 5.136 4.460 0.003 0.000 0.359 144 C C -1.946 173.016 174.990 -0.047 0.000 1.307 144 C CA -1.767 57.223 59.018 -0.046 0.000 2.392 144 C CB 0.234 27.951 27.740 -0.038 0.000 2.245 144 C HN 0.757 nan 8.230 nan 0.000 0.615 145 P HA 0.086 nan 4.420 nan 0.000 0.262 145 P C -0.860 176.416 177.300 -0.039 0.000 1.182 145 P CA 0.948 64.022 63.100 -0.044 0.000 0.761 145 P CB 0.418 32.095 31.700 -0.039 0.000 0.795 146 Q N 3.159 122.933 119.800 -0.042 0.000 2.266 146 Q HA 0.473 4.815 4.340 0.003 0.000 0.261 146 Q C -2.165 173.817 176.000 -0.029 0.000 0.985 146 Q CA -2.048 53.748 55.803 -0.011 0.000 0.873 146 Q CB 0.516 29.256 28.738 0.003 0.000 1.306 146 Q HN 0.380 nan 8.270 nan 0.000 0.447 147 P HA 0.143 nan 4.420 nan 0.000 0.269 147 P C 0.547 177.809 177.300 -0.063 0.000 1.209 147 P CA -0.084 62.991 63.100 -0.041 0.000 0.776 147 P CB 0.654 32.331 31.700 -0.038 0.000 0.876 148 M N 2.571 122.119 119.600 -0.087 0.000 2.357 148 M HA 0.064 4.546 4.480 0.003 0.000 0.266 148 M C -0.877 175.343 176.300 -0.132 0.000 1.095 148 M CA 1.210 56.440 55.300 -0.118 0.000 1.156 148 M CB -2.404 30.135 32.600 -0.100 0.000 1.365 148 M HN 0.223 nan 8.290 nan 0.000 0.447 149 P HA -0.111 nan 4.420 nan 0.000 0.218 149 P C 0.999 178.211 177.300 -0.146 0.000 1.146 149 P CA 1.300 64.333 63.100 -0.111 0.000 0.813 149 P CB -0.141 31.506 31.700 -0.089 0.000 0.778 150 R N -1.479 118.920 120.500 -0.169 0.000 2.362 150 R HA 0.237 4.579 4.340 0.003 0.000 0.227 150 R C 0.375 176.451 176.300 -0.372 0.000 0.905 150 R CA -0.287 55.666 56.100 -0.245 0.000 1.067 150 R CB -0.098 30.027 30.300 -0.291 0.000 1.078 150 R HN 0.213 nan 8.270 nan 0.000 0.516 151 L N 1.621 122.586 121.223 -0.430 0.000 2.453 151 L HA 0.164 4.506 4.340 0.003 0.000 0.272 151 L C 0.241 176.895 176.870 -0.360 0.000 1.182 151 L CA 0.405 54.911 54.840 -0.557 0.000 0.858 151 L CB 0.608 42.398 42.059 -0.449 0.000 1.120 151 L HN -0.015 nan 8.230 nan 0.000 0.474 152 M N 2.845 122.229 119.600 -0.359 0.000 2.300 152 M HA 0.329 4.811 4.480 0.003 0.000 0.348 152 M C 0.233 176.412 176.300 -0.202 0.000 1.151 152 M CA -0.426 54.737 55.300 -0.228 0.000 1.046 152 M CB 1.419 33.911 32.600 -0.179 0.000 1.647 152 M HN 0.574 nan 8.290 nan 0.000 0.451 153 K N 1.573 121.890 120.400 -0.138 0.000 2.322 153 K HA 0.564 4.886 4.320 0.003 0.000 0.283 153 K C -0.111 176.457 176.600 -0.054 0.000 1.042 153 K CA -0.469 55.758 56.287 -0.101 0.000 0.958 153 K CB -0.036 32.421 32.500 -0.072 0.000 0.984 153 K HN 0.797 nan 8.250 nan 0.000 0.473 154 T N -1.358 113.185 114.554 -0.018 0.000 2.916 154 T HA 0.827 5.179 4.350 0.003 0.000 0.292 154 T C 0.608 175.380 174.700 0.121 0.000 1.064 154 T CA -0.124 62.029 62.100 0.088 0.000 1.011 154 T CB 1.995 70.983 68.868 0.200 0.000 1.152 154 T HN 0.851 nan 8.240 nan 0.000 0.510 155 G N -0.472 108.428 108.800 0.166 0.000 3.212 155 G HA2 0.426 4.387 3.960 0.003 0.000 0.188 155 G HA3 0.426 4.387 3.960 0.003 0.000 0.188 155 G C 0.032 175.042 174.900 0.184 0.000 1.254 155 G CA -0.352 44.834 45.100 0.143 0.000 0.957 155 G HN 0.656 nan 8.290 nan 0.000 0.596 156 D N -0.243 120.236 120.400 0.132 0.000 2.194 156 D HA -0.005 4.636 4.640 0.003 0.000 0.204 156 D C 2.739 179.107 176.300 0.113 0.000 0.964 156 D CA 1.387 55.459 54.000 0.119 0.000 0.846 156 D CB 0.083 40.929 40.800 0.077 0.000 0.962 156 D HN 0.431 nan 8.370 nan 0.000 0.490 157 K N 1.667 122.136 120.400 0.115 0.000 2.032 157 K HA -0.164 4.158 4.320 0.003 0.000 0.209 157 K C 1.821 178.510 176.600 0.149 0.000 1.048 157 K CA 1.668 58.023 56.287 0.112 0.000 0.927 157 K CB -0.939 31.625 32.500 0.106 0.000 0.712 157 K HN 0.332 nan 8.250 nan 0.000 0.441 158 E N 0.350 120.678 120.200 0.214 0.000 2.150 158 E HA -0.189 4.162 4.350 0.003 0.000 0.193 158 E C 2.000 178.696 176.600 0.160 0.000 0.985 158 E CA 1.383 57.968 56.400 0.309 0.000 0.814 158 E CB -0.249 29.733 29.700 0.470 0.000 0.752 158 E HN 0.694 nan 8.360 nan 0.000 0.466 159 E N 1.252 121.569 120.200 0.194 0.000 2.077 159 E HA -0.175 4.177 4.350 0.003 0.000 0.193 159 E C 2.123 178.661 176.600 -0.104 0.000 0.989 159 E CA 1.261 57.720 56.400 0.099 0.000 0.800 159 E CB 0.070 29.909 29.700 0.232 0.000 0.746 159 E HN 0.101 nan 8.360 nan 0.000 0.452 160 Q N -0.551 119.221 119.800 -0.047 0.000 2.079 160 Q HA -0.118 4.224 4.340 0.003 0.000 0.200 160 Q C 2.155 178.050 176.000 -0.175 0.000 0.974 160 Q CA 1.084 56.819 55.803 -0.112 0.000 0.840 160 Q CB -0.694 28.014 28.738 -0.049 0.000 0.898 160 Q HN 0.364 nan 8.270 nan 0.000 0.430 161 F N 1.544 121.318 119.950 -0.294 0.000 2.126 161 F HA -0.227 4.301 4.527 0.002 0.000 0.299 161 F C 2.209 177.655 175.800 -0.590 0.000 1.096 161 F CA 1.480 59.203 58.000 -0.462 0.000 1.255 161 F CB -0.224 38.429 39.000 -0.579 0.000 0.997 161 F HN 0.086 nan 8.300 nan 0.000 0.479 162 A N 0.219 122.789 122.820 -0.416 0.000 1.877 162 A HA -0.142 4.180 4.320 0.003 0.000 0.216 162 A C 2.255 179.717 177.584 -0.203 0.000 1.186 162 A CA 1.697 53.487 52.037 -0.412 0.000 0.620 162 A CB -1.160 17.287 19.000 -0.921 0.000 0.822 162 A HN 0.457 nan 8.150 nan 0.000 0.443 163 L N -1.114 119.899 121.223 -0.350 0.000 2.012 163 L HA -0.225 4.117 4.340 0.003 0.000 0.210 163 L C 2.529 179.236 176.870 -0.271 0.000 1.073 163 L CA 1.111 55.653 54.840 -0.497 0.000 0.748 163 L CB -0.512 41.201 42.059 -0.577 0.000 0.891 163 L HN 0.318 nan 8.230 nan 0.000 0.431 164 L N -0.888 120.153 121.223 -0.303 0.000 2.017 164 L HA -0.218 4.124 4.340 0.003 0.000 0.208 164 L C 2.345 179.078 176.870 -0.228 0.000 1.073 164 L CA 1.593 56.265 54.840 -0.280 0.000 0.745 164 L CB -0.605 41.221 42.059 -0.388 0.000 0.894 164 L HN 0.136 nan 8.230 nan 0.000 0.432 165 L N -0.542 120.493 121.223 -0.313 0.000 2.012 165 L HA -0.289 4.053 4.340 0.003 0.000 0.210 165 L C 2.510 179.457 176.870 0.129 0.000 1.073 165 L CA 1.760 56.512 54.840 -0.147 0.000 0.748 165 L CB -0.656 41.282 42.059 -0.203 0.000 0.891 165 L HN 0.516 nan 8.230 nan 0.000 0.431 166 N N 0.619 119.406 118.700 0.145 0.000 2.084 166 N HA -0.268 4.473 4.740 0.003 0.000 0.190 166 N C 1.942 177.642 175.510 0.317 0.000 1.030 166 N CA 1.677 54.908 53.050 0.301 0.000 0.849 166 N CB 0.021 38.749 38.487 0.403 0.000 1.012 166 N HN 0.299 nan 8.380 nan 0.000 0.423 167 K N 0.852 121.344 120.400 0.154 0.000 2.009 167 K HA -0.121 4.200 4.320 0.003 0.000 0.210 167 K C 2.275 178.927 176.600 0.087 0.000 1.049 167 K CA 1.317 57.657 56.287 0.088 0.000 0.929 167 K CB -0.169 32.327 32.500 -0.007 0.000 0.714 167 K HN 0.210 nan 8.250 nan 0.000 0.440 168 I N -0.192 120.436 120.570 0.097 0.000 2.179 168 I HA -0.259 3.913 4.170 0.003 0.000 0.242 168 I C 2.360 178.589 176.117 0.186 0.000 1.088 168 I CA 1.383 62.756 61.300 0.122 0.000 1.357 168 I CB -0.484 37.594 38.000 0.130 0.000 1.051 168 I HN 0.442 nan 8.210 nan 0.000 0.409 169 W N 2.596 123.953 121.300 0.095 0.000 2.335 169 W HA -0.306 4.356 4.660 0.002 0.000 0.311 169 W C 2.122 178.557 176.519 -0.139 0.000 1.213 169 W CA 2.236 59.508 57.345 -0.122 0.000 1.274 169 W CB -0.415 28.982 29.460 -0.105 0.000 1.148 169 W HN 0.178 nan 8.180 nan 0.000 0.498 170 D N -0.140 120.181 120.400 -0.130 0.000 2.097 170 D HA -0.236 4.406 4.640 0.003 0.000 0.195 170 D C 1.941 178.048 176.300 -0.322 0.000 0.989 170 D CA 2.220 55.997 54.000 -0.372 0.000 0.827 170 D CB -0.338 40.446 40.800 -0.027 0.000 0.966 170 D HN 0.397 nan 8.370 nan 0.000 0.456 171 E N -0.309 119.795 120.200 -0.159 0.000 2.118 171 E HA -0.214 4.138 4.350 0.003 0.000 0.195 171 E C 2.102 178.601 176.600 -0.167 0.000 0.992 171 E CA 0.872 57.196 56.400 -0.126 0.000 0.804 171 E CB -0.126 29.538 29.700 -0.060 0.000 0.741 171 E HN 0.513 nan 8.360 nan 0.000 0.458 172 Q N -0.434 119.241 119.800 -0.208 0.000 2.451 172 Q HA -0.028 4.313 4.340 0.003 0.000 0.206 172 Q C 1.751 177.547 176.000 -0.340 0.000 0.947 172 Q CA 1.322 57.001 55.803 -0.207 0.000 0.937 172 Q CB 0.485 29.162 28.738 -0.103 0.000 1.025 172 Q HN 0.346 nan 8.270 nan 0.000 0.511 173 T N -4.839 109.401 114.554 -0.523 0.000 2.989 173 T HA 0.103 4.454 4.350 0.003 0.000 0.250 173 T C 1.084 175.541 174.700 -0.406 0.000 0.981 173 T CA 0.374 62.135 62.100 -0.565 0.000 0.980 173 T CB -0.700 67.555 68.868 -1.022 0.000 1.133 173 T HN 0.261 nan 8.240 nan 0.000 0.489 174 N N 0.000 118.469 118.700 -0.384 0.000 1.763 174 N HA 0.000 4.742 4.740 0.003 0.000 0.220 174 N CA 0.000 52.905 53.050 -0.242 0.000 0.885 174 N CB 0.000 38.377 38.487 -0.184 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667