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 1qzh_1_B 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 0.000 176.090 176.094 -0.006 0.000 1.182 5 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 5 V CB 0.000 31.825 31.823 0.003 0.000 1.184 6 I N -1.069 119.497 120.570 -0.007 0.000 2.460 6 I HA 0.920 5.089 4.170 -0.003 0.000 0.298 6 I C 0.058 176.150 176.117 -0.041 0.000 0.989 6 I CA -0.691 60.601 61.300 -0.012 0.000 1.173 6 I CB 1.674 39.682 38.000 0.013 0.000 1.338 6 I HN 0.375 nan 8.210 nan 0.000 0.456 7 D N 3.563 123.936 120.400 -0.045 0.000 2.507 7 D HA 0.144 4.782 4.640 -0.003 0.000 0.280 7 D C 1.133 177.385 176.300 -0.080 0.000 1.219 7 D CA -0.207 53.756 54.000 -0.062 0.000 1.085 7 D CB 0.506 41.278 40.800 -0.048 0.000 1.134 7 D HN 0.633 nan 8.370 nan 0.000 0.583 8 S N -1.212 114.440 115.700 -0.080 0.000 2.474 8 S HA -0.136 4.333 4.470 -0.003 0.000 0.235 8 S C 1.742 176.298 174.600 -0.074 0.000 0.997 8 S CA 0.383 58.530 58.200 -0.088 0.000 0.949 8 S CB -0.447 62.710 63.200 -0.072 0.000 0.766 8 S HN 0.428 nan 8.310 nan 0.000 0.517 9 L N 1.211 122.400 121.223 -0.057 0.000 2.162 9 L HA 0.225 4.563 4.340 -0.003 0.000 0.205 9 L C 2.520 179.361 176.870 -0.047 0.000 1.086 9 L CA 1.471 56.284 54.840 -0.046 0.000 0.778 9 L CB -0.802 41.237 42.059 -0.034 0.000 0.928 9 L HN 0.234 nan 8.230 nan 0.000 0.446 10 Q N -0.536 119.237 119.800 -0.044 0.000 2.119 10 Q HA -0.209 4.129 4.340 -0.003 0.000 0.201 10 Q C 2.299 178.269 176.000 -0.050 0.000 0.972 10 Q CA 1.850 57.633 55.803 -0.035 0.000 0.847 10 Q CB -0.302 28.425 28.738 -0.019 0.000 0.903 10 Q HN 0.573 nan 8.270 nan 0.000 0.433 11 L N 1.088 122.267 121.223 -0.073 0.000 2.013 11 L HA -0.264 4.074 4.340 -0.003 0.000 0.212 11 L C 1.823 178.611 176.870 -0.136 0.000 1.073 11 L CA 1.359 56.133 54.840 -0.111 0.000 0.753 11 L CB -0.227 41.706 42.059 -0.210 0.000 0.890 11 L HN 0.276 nan 8.230 nan 0.000 0.432 12 N N -0.165 118.467 118.700 -0.112 0.000 2.188 12 N HA -0.194 4.544 4.740 -0.003 0.000 0.184 12 N C 1.587 177.047 175.510 -0.083 0.000 1.018 12 N CA 1.530 54.520 53.050 -0.100 0.000 0.858 12 N CB -0.196 38.248 38.487 -0.072 0.000 0.989 12 N HN 0.543 nan 8.380 nan 0.000 0.426 13 E N 1.236 121.397 120.200 -0.065 0.000 2.033 13 E HA -0.166 4.182 4.350 -0.003 0.000 0.199 13 E C 2.195 178.765 176.600 -0.050 0.000 1.011 13 E CA 0.974 57.348 56.400 -0.044 0.000 0.815 13 E CB -0.261 29.422 29.700 -0.029 0.000 0.755 13 E HN 0.268 nan 8.360 nan 0.000 0.451 14 L N 0.810 121.987 121.223 -0.077 0.000 1.944 14 L HA -0.260 4.079 4.340 -0.003 0.000 0.218 14 L C 2.712 179.498 176.870 -0.141 0.000 1.075 14 L CA 1.230 56.010 54.840 -0.101 0.000 0.767 14 L CB -0.815 41.120 42.059 -0.207 0.000 0.890 14 L HN 0.184 nan 8.230 nan 0.000 0.434 15 L N 0.076 121.134 121.223 -0.275 0.000 2.034 15 L HA -0.287 4.052 4.340 -0.003 0.000 0.217 15 L C 1.992 178.828 176.870 -0.056 0.000 1.077 15 L CA 1.358 56.075 54.840 -0.206 0.000 0.769 15 L CB -0.804 41.127 42.059 -0.213 0.000 0.890 15 L HN 0.453 nan 8.230 nan 0.000 0.435 16 N N 0.088 118.755 118.700 -0.055 0.000 2.680 16 N HA -0.060 4.679 4.740 -0.003 0.000 0.197 16 N C 1.107 176.621 175.510 0.007 0.000 1.288 16 N CA 0.974 54.011 53.050 -0.021 0.000 0.924 16 N CB 0.133 38.604 38.487 -0.027 0.000 1.025 16 N HN 0.356 nan 8.380 nan 0.000 0.447 17 A N -0.929 121.908 122.820 0.028 0.000 2.431 17 A HA 0.548 4.866 4.320 -0.003 0.000 0.239 17 A C 1.577 179.208 177.584 0.079 0.000 1.230 17 A CA 0.649 52.717 52.037 0.051 0.000 0.928 17 A CB 0.305 19.341 19.000 0.061 0.000 1.006 17 A HN 0.287 nan 8.150 nan 0.000 0.520 18 G N -0.013 108.847 108.800 0.100 0.000 5.219 18 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.267 18 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.267 18 G C 0.127 175.143 174.900 0.194 0.000 1.495 18 G CA 0.236 45.407 45.100 0.118 0.000 0.988 18 G HN 0.548 nan 8.290 nan 0.000 0.707 19 E N 0.549 120.845 120.200 0.160 0.000 2.248 19 E HA 0.635 4.983 4.350 -0.003 0.000 0.272 19 E C -0.616 176.135 176.600 0.251 0.000 1.008 19 E CA -0.283 56.205 56.400 0.147 0.000 0.856 19 E CB 1.430 31.163 29.700 0.055 0.000 1.120 19 E HN 0.798 nan 8.360 nan 0.000 0.397 20 Y N -1.172 119.174 120.300 0.077 0.000 2.604 20 Y HA 0.505 5.053 4.550 -0.003 0.000 0.331 20 Y C -1.371 174.592 175.900 0.106 0.000 1.158 20 Y CA -1.310 56.828 58.100 0.062 0.000 1.056 20 Y CB 1.068 39.547 38.460 0.032 0.000 1.330 20 Y HN 0.226 nan 8.280 nan 0.000 0.457 21 K N 2.576 123.064 120.400 0.145 0.000 2.164 21 K HA 0.791 5.109 4.320 -0.003 0.000 0.258 21 K C -1.628 175.063 176.600 0.152 0.000 0.951 21 K CA -0.779 55.568 56.287 0.099 0.000 0.844 21 K CB 1.370 33.908 32.500 0.063 0.000 1.099 21 K HN 0.798 nan 8.250 nan 0.000 0.435 22 I N 3.348 124.036 120.570 0.196 0.000 2.548 22 I HA 0.275 4.443 4.170 -0.003 0.000 0.287 22 I C 0.502 176.729 176.117 0.183 0.000 1.103 22 I CA -0.487 60.892 61.300 0.130 0.000 1.049 22 I CB 1.681 39.650 38.000 -0.053 0.000 1.232 22 I HN 0.993 nan 8.210 nan 0.000 0.429 23 G N 5.766 114.636 108.800 0.118 0.000 2.556 23 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.283 23 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.283 23 G C 0.265 175.209 174.900 0.074 0.000 1.177 23 G CA 0.385 45.547 45.100 0.103 0.000 0.978 23 G HN 0.636 nan 8.290 nan 0.000 0.554 24 E N 0.432 120.663 120.200 0.052 0.000 2.465 24 E HA 0.494 4.842 4.350 -0.003 0.000 0.195 24 E C 0.550 177.133 176.600 -0.027 0.000 1.028 24 E CA 0.039 56.444 56.400 0.009 0.000 0.899 24 E CB 0.316 30.010 29.700 -0.011 0.000 1.032 24 E HN 0.466 nan 8.360 nan 0.000 0.468 25 L N 0.093 121.306 121.223 -0.017 0.000 2.346 25 L HA 0.480 4.818 4.340 -0.003 0.000 0.274 25 L C -0.056 176.668 176.870 -0.243 0.000 1.007 25 L CA -0.806 53.924 54.840 -0.182 0.000 0.818 25 L CB 2.146 44.005 42.059 -0.333 0.000 1.284 25 L HN -0.190 nan 8.230 nan 0.000 0.424 26 T N 2.028 116.373 114.554 -0.347 0.000 2.806 26 T HA 0.561 4.910 4.350 -0.003 0.000 0.290 26 T C -0.626 173.725 174.700 -0.581 0.000 0.966 26 T CA -0.070 61.848 62.100 -0.303 0.000 1.060 26 T CB 0.302 69.065 68.868 -0.175 0.000 0.927 26 T HN 0.094 nan 8.240 nan 0.000 0.485 27 F N 1.631 121.292 119.950 -0.482 0.000 2.538 27 F HA 0.557 5.082 4.527 -0.003 0.000 0.325 27 F C 0.423 175.957 175.800 -0.443 0.000 1.066 27 F CA -1.167 56.512 58.000 -0.535 0.000 0.946 27 F CB 1.787 40.292 39.000 -0.824 0.000 1.199 27 F HN 0.275 nan 8.300 nan 0.000 0.473 28 Q N 1.356 121.177 119.800 0.036 0.000 2.307 28 Q HA 0.392 4.730 4.340 -0.003 0.000 0.262 28 Q C -0.350 175.799 176.000 0.249 0.000 0.961 28 Q CA -0.631 55.240 55.803 0.113 0.000 0.882 28 Q CB 1.522 30.303 28.738 0.072 0.000 1.264 28 Q HN 0.716 nan 8.270 nan 0.000 0.446 29 S N 3.875 119.763 115.700 0.314 0.000 2.576 29 S HA 0.084 4.552 4.470 -0.003 0.000 0.272 29 S C 1.267 175.954 174.600 0.144 0.000 1.352 29 S CA -0.592 57.773 58.200 0.275 0.000 1.021 29 S CB 0.422 63.726 63.200 0.172 0.000 0.887 29 S HN 0.660 nan 8.310 nan 0.000 0.542 30 I N 0.831 121.451 120.570 0.084 0.000 2.179 30 I HA -0.111 4.057 4.170 -0.003 0.000 0.242 30 I C 2.749 178.885 176.117 0.032 0.000 1.088 30 I CA 1.527 62.855 61.300 0.046 0.000 1.357 30 I CB -1.454 36.537 38.000 -0.015 0.000 1.051 30 I HN 0.749 nan 8.210 nan 0.000 0.409 31 R N 2.008 122.512 120.500 0.007 0.000 2.080 31 R HA -0.169 4.170 4.340 -0.003 0.000 0.236 31 R C 2.571 178.889 176.300 0.031 0.000 1.137 31 R CA 2.418 58.524 56.100 0.011 0.000 0.943 31 R CB -0.798 29.497 30.300 -0.008 0.000 0.846 31 R HN 0.500 nan 8.270 nan 0.000 0.431 32 S N -1.024 114.702 115.700 0.043 0.000 2.423 32 S HA -0.047 4.421 4.470 -0.003 0.000 0.231 32 S C 2.058 176.686 174.600 0.047 0.000 1.014 32 S CA 1.153 59.381 58.200 0.047 0.000 0.965 32 S CB -0.241 62.995 63.200 0.060 0.000 0.785 32 S HN 0.273 nan 8.310 nan 0.000 0.495 33 S N 2.533 118.264 115.700 0.053 0.000 2.368 33 S HA -0.124 4.344 4.470 -0.003 0.000 0.225 33 S C 2.053 176.677 174.600 0.040 0.000 1.030 33 S CA 1.369 59.598 58.200 0.048 0.000 0.999 33 S CB -0.413 62.820 63.200 0.055 0.000 0.844 33 S HN 0.758 nan 8.310 nan 0.000 0.459 34 Q N 0.982 120.807 119.800 0.041 0.000 2.436 34 Q HA 0.038 4.376 4.340 -0.003 0.000 0.209 34 Q C 0.481 176.503 176.000 0.036 0.000 0.965 34 Q CA 0.380 56.207 55.803 0.040 0.000 0.910 34 Q CB -0.264 28.501 28.738 0.046 0.000 0.980 34 Q HN 0.622 nan 8.270 nan 0.000 0.491 35 E N 1.048 121.268 120.200 0.033 0.000 2.589 35 E HA -0.010 4.338 4.350 -0.003 0.000 0.266 35 E C -0.395 176.222 176.600 0.028 0.000 1.387 35 E CA 0.147 56.565 56.400 0.029 0.000 1.155 35 E CB 0.405 30.121 29.700 0.027 0.000 0.967 35 E HN 0.161 nan 8.360 nan 0.000 0.529 36 L N 0.835 122.072 121.223 0.024 0.000 2.272 36 L HA 0.150 4.488 4.340 -0.003 0.000 0.289 36 L C -0.419 176.464 176.870 0.021 0.000 1.032 36 L CA 0.013 54.867 54.840 0.023 0.000 0.810 36 L CB 0.438 42.509 42.059 0.020 0.000 1.205 36 L HN 0.464 nan 8.230 nan 0.000 0.422 37 Q N 3.868 123.681 119.800 0.022 0.000 3.230 37 Q HA 0.204 4.542 4.340 -0.003 0.000 0.303 37 Q C 0.179 176.190 176.000 0.019 0.000 0.884 37 Q CA -0.761 55.053 55.803 0.019 0.000 0.859 37 Q CB 0.825 29.574 28.738 0.018 0.000 1.432 37 Q HN 0.383 nan 8.270 nan 0.000 0.403 38 K N 0.955 121.367 120.400 0.019 0.000 2.259 38 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 38 K C 0.382 176.992 176.600 0.016 0.000 1.044 38 K CA 1.194 57.493 56.287 0.019 0.000 0.931 38 K CB -0.178 32.332 32.500 0.016 0.000 0.726 38 K HN 0.459 nan 8.250 nan 0.000 0.467 39 K N 1.965 122.373 120.400 0.013 0.000 2.485 39 K HA 0.019 4.337 4.320 -0.003 0.000 0.277 39 K C 0.210 176.815 176.600 0.009 0.000 0.990 39 K CA 0.106 56.399 56.287 0.010 0.000 0.994 39 K CB 0.222 32.726 32.500 0.007 0.000 0.906 39 K HN 0.140 nan 8.250 nan 0.000 0.488 40 N N 3.016 121.720 118.700 0.006 0.000 2.602 40 N HA 0.020 4.758 4.740 -0.003 0.000 0.238 40 N C -0.550 174.959 175.510 -0.001 0.000 1.084 40 N CA -0.038 53.015 53.050 0.005 0.000 0.952 40 N CB 0.728 39.218 38.487 0.004 0.000 1.244 40 N HN 0.492 nan 8.380 nan 0.000 0.512 41 T N -0.143 114.411 114.554 -0.000 0.000 2.817 41 T HA 0.443 4.791 4.350 -0.003 0.000 0.293 41 T C 0.428 175.120 174.700 -0.013 0.000 0.964 41 T CA -0.540 61.556 62.100 -0.006 0.000 1.085 41 T CB 0.983 69.850 68.868 -0.002 0.000 0.921 41 T HN 0.197 nan 8.240 nan 0.000 0.502 42 I N 4.126 124.681 120.570 -0.025 0.000 2.321 42 I HA 0.489 4.658 4.170 -0.003 0.000 0.291 42 I C 0.353 176.438 176.117 -0.053 0.000 0.998 42 I CA -0.992 60.284 61.300 -0.040 0.000 1.227 42 I CB 1.377 39.346 38.000 -0.052 0.000 1.368 42 I HN 0.673 nan 8.210 nan 0.000 0.466 43 V N 3.450 123.332 119.914 -0.052 0.000 3.164 43 V HA 0.665 4.784 4.120 -0.003 0.000 0.313 43 V C -0.771 175.280 176.094 -0.073 0.000 1.188 43 V CA -0.904 61.360 62.300 -0.060 0.000 1.058 43 V CB 2.225 34.035 31.823 -0.022 0.000 1.110 43 V HN 0.615 nan 8.190 nan 0.000 0.453 44 N N 0.768 119.410 118.700 -0.098 0.000 2.314 44 N HA 0.796 5.534 4.740 -0.003 0.000 0.304 44 N C -1.224 174.375 175.510 0.147 0.000 1.073 44 N CA -0.287 52.704 53.050 -0.098 0.000 0.822 44 N CB 2.089 40.245 38.487 -0.551 0.000 1.280 44 N HN 0.710 nan 8.380 nan 0.000 0.489 45 L N 0.760 122.195 121.223 0.354 0.000 2.350 45 L HA 0.624 4.962 4.340 -0.003 0.000 0.260 45 L C -1.073 176.133 176.870 0.560 0.000 1.015 45 L CA -0.861 54.247 54.840 0.446 0.000 0.821 45 L CB 2.567 44.771 42.059 0.241 0.000 1.370 45 L HN 0.442 nan 8.230 nan 0.000 0.416 46 F N 0.620 120.737 119.950 0.279 0.000 2.653 46 F HA 0.680 5.206 4.527 -0.003 0.000 0.327 46 F C -0.134 175.780 175.800 0.190 0.000 1.195 46 F CA -0.349 57.749 58.000 0.164 0.000 0.993 46 F CB 1.913 40.799 39.000 -0.190 0.000 1.259 46 F HN 0.541 nan 8.300 nan 0.000 0.478 47 G N 5.060 114.181 108.800 0.536 0.000 2.682 47 G HA2 0.479 4.437 3.960 -0.003 0.000 0.303 47 G HA3 0.479 4.437 3.960 -0.003 0.000 0.303 47 G C -2.009 173.036 174.900 0.242 0.000 1.341 47 G CA -0.761 44.512 45.100 0.289 0.000 0.784 47 G HN 0.294 nan 8.290 nan 0.000 0.497 48 I N 1.096 121.779 120.570 0.188 0.000 2.392 48 I HA 0.304 4.472 4.170 -0.003 0.000 0.295 48 I C 0.425 176.536 176.117 -0.009 0.000 0.985 48 I CA -0.760 60.548 61.300 0.015 0.000 1.221 48 I CB 1.469 39.367 38.000 -0.169 0.000 1.366 48 I HN 0.078 nan 8.210 nan 0.000 0.467 49 V N 7.522 127.385 119.914 -0.086 0.000 2.390 49 V HA -0.017 4.101 4.120 -0.003 0.000 0.260 49 V C 1.449 177.520 176.094 -0.038 0.000 1.043 49 V CA 0.037 62.329 62.300 -0.014 0.000 1.047 49 V CB 0.454 32.248 31.823 -0.048 0.000 1.066 49 V HN 0.715 nan 8.190 nan 0.000 0.481 50 K N 3.582 124.040 120.400 0.098 0.000 2.103 50 K HA 0.000 4.318 4.320 -0.003 0.000 0.204 50 K C 0.459 177.161 176.600 0.170 0.000 1.052 50 K CA 1.228 57.593 56.287 0.129 0.000 0.945 50 K CB 0.120 32.764 32.500 0.240 0.000 0.722 50 K HN 0.784 nan 8.250 nan 0.000 0.443 51 D N -2.198 118.358 120.400 0.261 0.000 2.683 51 D HA 0.279 4.917 4.640 -0.003 0.000 0.246 51 D C -1.507 175.072 176.300 0.465 0.000 1.238 51 D CA -0.617 53.526 54.000 0.239 0.000 0.759 51 D CB 0.716 41.499 40.800 -0.029 0.000 1.349 51 D HN -0.058 nan 8.370 nan 0.000 0.426 52 F N -1.440 118.599 119.950 0.147 0.000 2.741 52 F HA 0.780 5.305 4.527 -0.004 0.000 0.313 52 F C -1.349 174.522 175.800 0.119 0.000 1.153 52 F CA -0.787 57.306 58.000 0.155 0.000 0.931 52 F CB 1.760 40.803 39.000 0.071 0.000 1.335 52 F HN 0.097 nan 8.300 nan 0.000 0.460 53 T N 2.136 116.845 114.554 0.258 0.000 2.840 53 T HA 0.495 4.843 4.350 -0.003 0.000 0.287 53 T C -2.857 171.982 174.700 0.233 0.000 0.991 53 T CA -1.317 60.861 62.100 0.129 0.000 0.964 53 T CB 1.640 70.582 68.868 0.122 0.000 0.954 53 T HN 0.361 nan 8.240 nan 0.000 0.438 54 P HA 0.106 nan 4.420 nan 0.000 0.270 54 P C -0.329 177.068 177.300 0.162 0.000 1.221 54 P CA -0.318 62.911 63.100 0.216 0.000 0.788 54 P CB 0.309 32.110 31.700 0.168 0.000 0.904 55 S N 1.394 117.185 115.700 0.151 0.000 2.525 55 S HA 0.165 4.633 4.470 -0.003 0.000 0.285 55 S C 0.332 175.117 174.600 0.309 0.000 1.283 55 S CA -0.158 58.163 58.200 0.202 0.000 1.072 55 S CB -0.482 62.804 63.200 0.143 0.000 0.867 55 S HN 0.403 nan 8.310 nan 0.000 0.492 56 R N 2.376 123.058 120.500 0.304 0.000 2.538 56 R HA 0.398 4.736 4.340 -0.003 0.000 0.292 56 R C -0.933 175.379 176.300 0.020 0.000 1.008 56 R CA -0.862 55.365 56.100 0.212 0.000 0.896 56 R CB 1.032 31.384 30.300 0.087 0.000 1.187 56 R HN 0.577 nan 8.270 nan 0.000 0.440 57 Q N 2.332 121.857 119.800 -0.459 0.000 2.364 57 Q HA 0.127 4.465 4.340 -0.003 0.000 0.267 57 Q C -0.630 175.140 176.000 -0.384 0.000 0.999 57 Q CA 0.024 55.276 55.803 -0.918 0.000 0.886 57 Q CB 0.923 28.679 28.738 -1.637 0.000 1.243 57 Q HN 0.727 nan 8.270 nan 0.000 0.415 58 S N 3.701 119.248 115.700 -0.255 0.000 2.572 58 S HA 0.101 4.570 4.470 -0.003 0.000 0.279 58 S C 0.872 175.396 174.600 -0.128 0.000 1.341 58 S CA -0.378 57.764 58.200 -0.096 0.000 1.043 58 S CB 0.531 63.735 63.200 0.007 0.000 0.887 58 S HN 0.657 nan 8.310 nan 0.000 0.516 59 L N 1.340 122.537 121.223 -0.044 0.000 2.585 59 L HA 0.239 4.577 4.340 -0.003 0.000 0.226 59 L C 0.084 176.690 176.870 -0.440 0.000 1.113 59 L CA 0.475 55.205 54.840 -0.183 0.000 0.876 59 L CB -0.265 41.722 42.059 -0.120 0.000 1.072 59 L HN 0.629 nan 8.230 nan 0.000 0.468 60 H N -1.678 117.352 119.070 -0.066 0.000 2.960 60 H HA 0.671 5.224 4.556 -0.006 0.000 0.303 60 H C 0.662 175.953 175.328 -0.062 0.000 1.412 60 H CA -0.160 55.855 56.048 -0.056 0.000 1.227 60 H CB 0.403 30.139 29.762 -0.044 0.000 1.912 60 H HN -0.012 nan 8.280 nan 0.000 0.583 61 G N -0.326 108.525 108.800 0.085 0.000 2.582 61 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.288 61 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.288 61 G C 1.141 176.022 174.900 -0.032 0.000 1.247 61 G CA 1.026 46.128 45.100 0.003 0.000 0.972 61 G HN 1.170 nan 8.290 nan 0.000 0.557 62 T N -1.191 113.328 114.554 -0.057 0.000 3.215 62 T HA 0.326 4.674 4.350 -0.003 0.000 0.254 62 T C 0.917 175.582 174.700 -0.057 0.000 1.149 62 T CA 1.260 63.326 62.100 -0.056 0.000 1.042 62 T CB -0.300 68.528 68.868 -0.067 0.000 0.966 62 T HN 1.180 nan 8.240 nan 0.000 0.534 63 K N 1.864 122.226 120.400 -0.064 0.000 3.451 63 K HA -0.130 4.188 4.320 -0.003 0.000 0.273 63 K C -0.952 175.576 176.600 -0.120 0.000 0.944 63 K CA 0.588 56.815 56.287 -0.100 0.000 0.734 63 K CB -1.314 31.106 32.500 -0.132 0.000 1.437 63 K HN 0.611 nan 8.250 nan 0.000 0.454 64 D N -0.417 119.966 120.400 -0.029 0.000 2.294 64 D HA 0.193 4.832 4.640 -0.003 0.000 0.250 64 D C 0.548 176.877 176.300 0.049 0.000 1.058 64 D CA -0.345 53.691 54.000 0.060 0.000 0.950 64 D CB 0.468 41.388 40.800 0.201 0.000 1.158 64 D HN 0.065 nan 8.370 nan 0.000 0.453 65 W N 0.516 121.904 121.300 0.147 0.000 2.181 65 W HA 0.315 4.976 4.660 0.002 0.000 0.335 65 W C 0.286 176.853 176.519 0.079 0.000 1.310 65 W CA -0.150 57.254 57.345 0.098 0.000 1.226 65 W CB 0.503 30.007 29.460 0.072 0.000 1.155 65 W HN -0.097 nan 8.180 nan 0.000 0.565 66 V N 3.565 123.598 119.914 0.199 0.000 2.777 66 V HA 0.546 4.664 4.120 -0.003 0.000 0.306 66 V C -0.905 175.161 176.094 -0.047 0.000 1.112 66 V CA -0.497 61.736 62.300 -0.113 0.000 0.917 66 V CB 2.108 33.672 31.823 -0.431 0.000 1.018 66 V HN 0.458 nan 8.190 nan 0.000 0.426 67 T N 4.466 118.966 114.554 -0.091 0.000 2.829 67 T HA 0.707 5.055 4.350 -0.003 0.000 0.280 67 T C -0.498 174.165 174.700 -0.060 0.000 0.999 67 T CA -0.087 62.000 62.100 -0.020 0.000 0.983 67 T CB 1.284 70.150 68.868 -0.004 0.000 0.968 67 T HN 0.870 nan 8.240 nan 0.000 0.446 68 T N 3.719 118.290 114.554 0.028 0.000 2.829 68 T HA 0.680 5.028 4.350 -0.003 0.000 0.280 68 T C -0.418 174.285 174.700 0.005 0.000 0.999 68 T CA -0.617 61.477 62.100 -0.010 0.000 0.983 68 T CB 1.231 70.157 68.868 0.096 0.000 0.968 68 T HN 0.758 nan 8.240 nan 0.000 0.446 69 V N 0.586 120.405 119.914 -0.160 0.000 3.040 69 V HA 0.754 4.872 4.120 -0.003 0.000 0.312 69 V C -1.988 173.940 176.094 -0.276 0.000 1.115 69 V CA -1.220 61.059 62.300 -0.036 0.000 0.998 69 V CB 1.694 33.507 31.823 -0.015 0.000 1.042 69 V HN 0.785 nan 8.190 nan 0.000 0.433 70 Y N 2.646 122.983 120.300 0.062 0.000 2.345 70 Y HA 0.675 5.223 4.550 -0.003 0.000 0.331 70 Y C -0.030 175.935 175.900 0.108 0.000 0.959 70 Y CA -0.739 57.404 58.100 0.071 0.000 1.204 70 Y CB 1.659 40.170 38.460 0.085 0.000 1.135 70 Y HN 0.554 nan 8.280 nan 0.000 0.477 71 L N 3.499 124.829 121.223 0.178 0.000 2.289 71 L HA 0.332 4.670 4.340 -0.003 0.000 0.285 71 L C -0.781 176.245 176.870 0.260 0.000 1.049 71 L CA -0.492 54.462 54.840 0.191 0.000 0.804 71 L CB 1.126 43.261 42.059 0.126 0.000 1.195 71 L HN 0.744 nan 8.230 nan 0.000 0.428 72 W N 5.113 126.463 121.300 0.083 0.000 2.761 72 W HA 0.475 5.133 4.660 -0.004 0.000 0.340 72 W C -0.996 175.572 176.519 0.082 0.000 1.072 72 W CA -0.265 57.137 57.345 0.096 0.000 1.215 72 W CB 1.526 31.056 29.460 0.117 0.000 1.420 72 W HN 0.551 nan 8.180 nan 0.000 0.519 73 D N 2.785 122.535 120.400 -1.083 0.000 2.626 73 D HA 0.435 5.074 4.640 -0.003 0.000 0.278 73 D C -2.499 172.807 176.300 -1.658 0.000 1.211 73 D CA -1.822 51.495 54.000 -1.138 0.000 0.903 73 D CB 1.623 42.181 40.800 -0.403 0.000 1.408 73 D HN 0.095 nan 8.370 nan 0.000 0.454 74 P HA -0.115 nan 4.420 nan 0.000 0.218 74 P C 1.066 178.159 177.300 -0.346 0.000 1.146 74 P CA 2.337 65.111 63.100 -0.544 0.000 0.813 74 P CB -0.105 31.429 31.700 -0.277 0.000 0.778 75 T N -5.161 109.193 114.554 -0.332 0.000 3.227 75 T HA 0.025 4.373 4.350 -0.003 0.000 0.257 75 T C 0.679 175.289 174.700 -0.150 0.000 1.162 75 T CA 0.074 62.067 62.100 -0.178 0.000 1.051 75 T CB -1.382 67.414 68.868 -0.119 0.000 0.953 75 T HN -0.001 nan 8.240 nan 0.000 0.535 76 C N 1.954 121.109 119.300 -0.241 0.000 2.451 76 C HA 0.587 5.046 4.460 -0.003 0.000 0.391 76 C C 0.017 175.079 174.990 0.120 0.000 1.286 76 C CA -1.286 57.686 59.018 -0.077 0.000 1.935 76 C CB 1.404 29.064 27.740 -0.133 0.000 2.188 76 C HN 0.535 nan 8.230 nan 0.000 0.523 77 D N 0.594 121.124 120.400 0.216 0.000 2.198 77 D HA 0.337 4.975 4.640 -0.003 0.000 0.245 77 D C 0.798 177.333 176.300 0.391 0.000 1.079 77 D CA -0.055 54.088 54.000 0.239 0.000 0.854 77 D CB 0.793 41.681 40.800 0.146 0.000 1.148 77 D HN 0.851 nan 8.370 nan 0.000 0.456 78 T N -0.042 114.723 114.554 0.351 0.000 3.093 78 T HA -0.111 4.237 4.350 -0.003 0.000 0.270 78 T C 1.571 176.319 174.700 0.080 0.000 1.170 78 T CA 2.037 64.253 62.100 0.193 0.000 1.072 78 T CB -0.293 68.588 68.868 0.022 0.000 0.863 78 T HN 0.520 nan 8.240 nan 0.000 0.562 79 S N 0.087 115.868 115.700 0.135 0.000 2.527 79 S HA 0.488 4.957 4.470 -0.003 0.000 0.225 79 S C 1.447 176.119 174.600 0.119 0.000 1.046 79 S CA 0.747 58.998 58.200 0.085 0.000 0.929 79 S CB -0.329 62.910 63.200 0.065 0.000 0.851 79 S HN 0.598 nan 8.310 nan 0.000 0.565 80 S N 0.656 116.455 115.700 0.165 0.000 2.558 80 S HA 0.052 4.520 4.470 -0.003 0.000 0.297 80 S C 1.147 175.868 174.600 0.202 0.000 1.283 80 S CA -0.074 58.229 58.200 0.171 0.000 1.044 80 S CB -0.252 63.062 63.200 0.189 0.000 0.789 80 S HN 0.349 nan 8.310 nan 0.000 0.500 81 I N 3.606 124.272 120.570 0.160 0.000 2.761 81 I HA 0.173 4.341 4.170 -0.003 0.000 0.261 81 I C 1.521 177.799 176.117 0.269 0.000 1.198 81 I CA 0.787 62.175 61.300 0.148 0.000 1.482 81 I CB -1.120 36.921 38.000 0.068 0.000 1.100 81 I HN 0.982 nan 8.210 nan 0.000 0.445 82 G N 1.228 110.200 108.800 0.286 0.000 2.566 82 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.599 82 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.599 82 G C -1.140 173.902 174.900 0.237 0.000 1.292 82 G CA -0.708 44.571 45.100 0.298 0.000 0.922 82 G HN 0.063 nan 8.290 nan 0.000 0.514 83 L N 0.487 121.808 121.223 0.162 0.000 2.290 83 L HA 0.672 5.010 4.340 -0.003 0.000 0.284 83 L C 0.730 177.573 176.870 -0.045 0.000 1.078 83 L CA -0.248 54.634 54.840 0.069 0.000 0.815 83 L CB 1.379 43.464 42.059 0.042 0.000 1.162 83 L HN 0.821 nan 8.230 nan 0.000 0.435 84 Q N 5.024 124.730 119.800 -0.157 0.000 2.286 84 Q HA 0.499 4.837 4.340 -0.003 0.000 0.257 84 Q C -1.426 174.290 176.000 -0.473 0.000 0.941 84 Q CA -0.163 55.319 55.803 -0.535 0.000 0.912 84 Q CB 0.705 29.155 28.738 -0.481 0.000 1.192 84 Q HN 0.772 nan 8.270 nan 0.000 0.410 85 I N 3.799 124.028 120.570 -0.568 0.000 2.534 85 I HA 0.242 4.410 4.170 -0.003 0.000 0.288 85 I C -0.967 174.866 176.117 -0.473 0.000 1.077 85 I CA -0.872 60.175 61.300 -0.422 0.000 1.051 85 I CB 1.747 39.591 38.000 -0.260 0.000 1.234 85 I HN 0.605 nan 8.210 nan 0.000 0.425 86 H N 6.996 125.910 119.070 -0.260 0.000 2.597 86 H HA 0.458 5.013 4.556 -0.001 0.000 0.303 86 H C -0.638 174.412 175.328 -0.464 0.000 1.057 86 H CA -0.480 55.330 56.048 -0.397 0.000 1.261 86 H CB 1.405 30.948 29.762 -0.364 0.000 1.397 86 H HN 0.349 nan 8.280 nan 0.000 0.461 87 L N 4.985 125.968 121.223 -0.400 0.000 2.257 87 L HA 0.292 4.630 4.340 -0.003 0.000 0.290 87 L C -0.142 176.544 176.870 -0.307 0.000 1.044 87 L CA -0.306 54.289 54.840 -0.409 0.000 0.810 87 L CB 0.211 42.005 42.059 -0.441 0.000 1.193 87 L HN 0.316 nan 8.230 nan 0.000 0.425 88 F N 1.267 121.251 119.950 0.057 0.000 2.497 88 F HA 0.681 5.207 4.527 -0.003 0.000 0.331 88 F C 0.545 176.502 175.800 0.261 0.000 1.060 88 F CA -0.424 57.665 58.000 0.148 0.000 0.989 88 F CB 2.049 41.103 39.000 0.090 0.000 1.245 88 F HN 0.391 nan 8.300 nan 0.000 0.486 89 S N 0.050 116.028 115.700 0.464 0.000 2.580 89 S HA 0.268 4.736 4.470 -0.003 0.000 0.281 89 S C -0.119 174.682 174.600 0.335 0.000 1.129 89 S CA -0.819 57.590 58.200 0.349 0.000 0.862 89 S CB 1.464 64.841 63.200 0.294 0.000 1.090 89 S HN 0.681 nan 8.310 nan 0.000 0.451 90 K N 1.514 122.056 120.400 0.238 0.000 2.021 90 K HA 0.023 4.341 4.320 -0.003 0.000 0.205 90 K C 1.973 178.745 176.600 0.286 0.000 1.047 90 K CA 0.999 57.421 56.287 0.224 0.000 0.943 90 K CB -0.191 32.388 32.500 0.131 0.000 0.725 90 K HN 0.574 nan 8.250 nan 0.000 0.439 91 Q N -0.454 119.446 119.800 0.167 0.000 2.030 91 Q HA -0.138 4.200 4.340 -0.003 0.000 0.204 91 Q C 1.748 177.726 176.000 -0.037 0.000 0.986 91 Q CA 1.697 57.547 55.803 0.077 0.000 0.843 91 Q CB -0.178 28.561 28.738 0.002 0.000 0.904 91 Q HN 0.628 nan 8.270 nan 0.000 0.420 92 G N 1.234 110.020 108.800 -0.022 0.000 2.353 92 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.258 92 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.258 92 G C 0.784 175.347 174.900 -0.561 0.000 1.013 92 G CA 0.779 45.694 45.100 -0.309 0.000 0.622 92 G HN 0.491 nan 8.290 nan 0.000 0.535 93 N N 1.033 119.455 118.700 -0.463 0.000 2.461 93 N HA 0.037 4.775 4.740 -0.003 0.000 0.188 93 N C 1.076 176.479 175.510 -0.178 0.000 1.134 93 N CA 1.262 54.105 53.050 -0.345 0.000 0.878 93 N CB 0.041 38.368 38.487 -0.267 0.000 0.972 93 N HN 0.602 nan 8.380 nan 0.000 0.456 94 D N -0.676 119.651 120.400 -0.122 0.000 2.513 94 D HA 0.112 4.750 4.640 -0.003 0.000 0.222 94 D C 0.326 176.638 176.300 0.019 0.000 1.210 94 D CA -0.290 53.685 54.000 -0.042 0.000 0.825 94 D CB -0.166 40.611 40.800 -0.039 0.000 1.037 94 D HN 0.081 nan 8.370 nan 0.000 0.506 95 L N 0.205 121.427 121.223 -0.001 0.000 2.466 95 L HA 0.407 4.745 4.340 -0.003 0.000 0.257 95 L C -1.918 174.897 176.870 -0.092 0.000 1.189 95 L CA -2.084 52.770 54.840 0.024 0.000 0.813 95 L CB 0.274 42.355 42.059 0.036 0.000 1.118 95 L HN -0.187 nan 8.230 nan 0.000 0.471 96 P HA -0.006 nan 4.420 nan 0.000 0.265 96 P C -0.920 176.256 177.300 -0.206 0.000 1.193 96 P CA -0.017 62.780 63.100 -0.504 0.000 0.765 96 P CB 0.483 31.748 31.700 -0.724 0.000 0.823 97 V N 5.855 125.698 119.914 -0.117 0.000 2.259 97 V HA 0.243 4.361 4.120 -0.003 0.000 0.267 97 V C 0.387 176.395 176.094 -0.144 0.000 1.051 97 V CA -0.293 61.946 62.300 -0.102 0.000 0.830 97 V CB -0.070 31.719 31.823 -0.056 0.000 1.080 97 V HN 0.411 nan 8.190 nan 0.000 0.467 98 I N 4.269 124.689 120.570 -0.250 0.000 2.371 98 I HA 0.302 4.470 4.170 -0.003 0.000 0.290 98 I C 1.197 177.086 176.117 -0.381 0.000 1.028 98 I CA -0.091 60.959 61.300 -0.416 0.000 1.345 98 I CB 1.237 38.758 38.000 -0.799 0.000 1.407 98 I HN 0.533 nan 8.210 nan 0.000 0.501 99 K N 5.838 126.092 120.400 -0.243 0.000 2.214 99 K HA 0.113 4.431 4.320 -0.003 0.000 0.201 99 K C 0.162 176.772 176.600 0.017 0.000 1.049 99 K CA 0.617 56.858 56.287 -0.076 0.000 0.978 99 K CB 0.526 33.003 32.500 -0.039 0.000 0.842 99 K HN 0.784 nan 8.250 nan 0.000 0.474 100 Q N -0.497 119.273 119.800 -0.050 0.000 2.534 100 Q HA 0.348 4.686 4.340 -0.003 0.000 0.290 100 Q C -0.985 175.067 176.000 0.086 0.000 0.991 100 Q CA -1.114 54.765 55.803 0.127 0.000 0.783 100 Q CB 1.902 30.704 28.738 0.108 0.000 1.470 100 Q HN -0.170 nan 8.270 nan 0.000 0.406 101 V N 0.918 120.970 119.914 0.231 0.000 2.999 101 V HA 0.333 4.451 4.120 -0.003 0.000 0.307 101 V C 1.335 177.367 176.094 -0.104 0.000 1.084 101 V CA 1.978 64.351 62.300 0.121 0.000 1.155 101 V CB 0.650 32.602 31.823 0.216 0.000 0.975 101 V HN 1.132 nan 8.190 nan 0.000 0.490 102 G N 2.709 111.175 108.800 -0.556 0.000 2.232 102 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.226 102 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.226 102 G C 0.159 174.780 174.900 -0.465 0.000 0.996 102 G CA -0.040 44.451 45.100 -1.014 0.000 0.626 102 G HN 0.645 nan 8.290 nan 0.000 0.509 103 Q N 1.458 121.109 119.800 -0.248 0.000 2.296 103 Q HA 0.387 4.725 4.340 -0.003 0.000 0.262 103 Q C -2.560 173.437 176.000 -0.005 0.000 0.981 103 Q CA -1.553 54.193 55.803 -0.095 0.000 0.905 103 Q CB 1.176 29.865 28.738 -0.081 0.000 1.186 103 Q HN 0.215 nan 8.270 nan 0.000 0.399 104 P HA 0.080 nan 4.420 nan 0.000 0.276 104 P C -1.221 176.354 177.300 0.459 0.000 1.230 104 P CA -0.262 63.009 63.100 0.285 0.000 0.776 104 P CB 0.557 32.429 31.700 0.286 0.000 0.888 105 L N 4.607 126.081 121.223 0.418 0.000 2.410 105 L HA 0.574 4.912 4.340 -0.003 0.000 0.270 105 L C -1.619 175.432 176.870 0.302 0.000 0.983 105 L CA -0.742 54.312 54.840 0.357 0.000 0.822 105 L CB 1.656 43.825 42.059 0.183 0.000 1.285 105 L HN 0.227 nan 8.230 nan 0.000 0.409 106 L N 5.827 127.153 121.223 0.171 0.000 2.305 106 L HA 0.608 4.946 4.340 -0.003 0.000 0.284 106 L C -1.587 175.383 176.870 0.167 0.000 1.013 106 L CA -0.493 54.272 54.840 -0.125 0.000 0.819 106 L CB 1.214 42.952 42.059 -0.535 0.000 1.227 106 L HN 0.659 nan 8.230 nan 0.000 0.417 107 L N 5.140 126.507 121.223 0.240 0.000 2.322 107 L HA 0.474 4.813 4.340 -0.003 0.000 0.281 107 L C -0.592 176.453 176.870 0.293 0.000 1.014 107 L CA -0.607 54.397 54.840 0.272 0.000 0.815 107 L CB 1.548 43.700 42.059 0.154 0.000 1.247 107 L HN 0.607 nan 8.230 nan 0.000 0.421 108 H N 5.905 125.098 119.070 0.205 0.000 2.587 108 H HA 0.235 4.790 4.556 -0.003 0.000 0.325 108 H C -1.097 174.315 175.328 0.141 0.000 1.012 108 H CA -0.327 55.786 56.048 0.107 0.000 1.213 108 H CB 1.168 30.969 29.762 0.065 0.000 1.431 108 H HN 0.616 nan 8.280 nan 0.000 0.492 109 Q N 4.400 124.011 119.800 -0.315 0.000 2.298 109 Q HA -0.118 4.220 4.340 -0.003 0.000 0.305 109 Q C -1.264 174.698 176.000 -0.063 0.000 1.275 109 Q CA 0.322 55.968 55.803 -0.262 0.000 0.693 109 Q CB -1.221 27.322 28.738 -0.324 0.000 0.975 109 Q HN 0.575 nan 8.270 nan 0.000 0.335 110 I N 1.665 122.200 120.570 -0.058 0.000 2.436 110 I HA 0.317 4.485 4.170 -0.003 0.000 0.289 110 I C 0.781 176.881 176.117 -0.029 0.000 1.010 110 I CA -0.276 60.999 61.300 -0.042 0.000 1.098 110 I CB 2.026 40.000 38.000 -0.043 0.000 1.266 110 I HN 0.084 nan 8.210 nan 0.000 0.434 111 T N 6.628 121.173 114.554 -0.015 0.000 2.780 111 T HA 0.414 4.763 4.350 -0.003 0.000 0.294 111 T C -0.020 174.680 174.700 0.001 0.000 0.949 111 T CA -0.366 61.732 62.100 -0.005 0.000 1.074 111 T CB 0.862 69.734 68.868 0.006 0.000 0.910 111 T HN 0.110 nan 8.240 nan 0.000 0.501 112 L N 4.905 126.131 121.223 0.004 0.000 2.275 112 L HA 0.670 5.009 4.340 -0.003 0.000 0.288 112 L C 0.273 177.157 176.870 0.022 0.000 1.046 112 L CA -0.103 54.744 54.840 0.012 0.000 0.805 112 L CB 0.807 42.874 42.059 0.013 0.000 1.193 112 L HN 0.776 nan 8.230 nan 0.000 0.426 113 R N 1.080 121.601 120.500 0.034 0.000 2.766 113 R HA 0.742 5.080 4.340 -0.003 0.000 0.270 113 R C -1.279 175.064 176.300 0.073 0.000 1.035 113 R CA -0.689 55.440 56.100 0.048 0.000 0.911 113 R CB 0.899 31.228 30.300 0.048 0.000 1.243 113 R HN 0.305 nan 8.270 nan 0.000 0.460 114 S N 0.349 116.099 115.700 0.083 0.000 2.508 114 S HA 0.465 4.933 4.470 -0.003 0.000 0.284 114 S C -1.588 173.119 174.600 0.179 0.000 1.192 114 S CA -0.493 57.769 58.200 0.103 0.000 1.070 114 S CB 0.526 63.763 63.200 0.063 0.000 1.004 114 S HN 0.509 nan 8.310 nan 0.000 0.493 115 Y N 2.553 122.873 120.300 0.033 0.000 2.332 115 Y HA 0.395 4.943 4.550 -0.004 0.000 0.325 115 Y C -0.270 175.653 175.900 0.038 0.000 1.054 115 Y CA -0.812 57.313 58.100 0.041 0.000 1.119 115 Y CB 0.680 39.175 38.460 0.059 0.000 1.168 115 Y HN 0.774 nan 8.280 nan 0.000 0.439 116 R N 4.718 124.933 120.500 -0.475 0.000 2.865 116 R HA -0.264 4.074 4.340 -0.003 0.000 0.269 116 R C -0.748 175.449 176.300 -0.171 0.000 0.915 116 R CA 1.312 57.176 56.100 -0.392 0.000 0.715 116 R CB -0.966 28.984 30.300 -0.583 0.000 1.735 116 R HN 0.924 nan 8.270 nan 0.000 0.506 117 D N 1.533 121.883 120.400 -0.084 0.000 7.523 117 D HA -0.227 4.411 4.640 -0.003 0.000 0.161 117 D C -0.120 176.172 176.300 -0.012 0.000 1.058 117 D CA 2.256 56.239 54.000 -0.030 0.000 0.928 117 D CB 0.213 41.000 40.800 -0.023 0.000 1.565 117 D HN 0.607 nan 8.370 nan 0.000 0.890 118 R N 1.674 122.187 120.500 0.021 0.000 5.588 118 R HA -0.009 4.330 4.340 -0.003 0.000 0.247 118 R C -1.735 174.609 176.300 0.074 0.000 0.922 118 R CA -0.614 55.517 56.100 0.051 0.000 1.378 118 R CB -0.263 30.076 30.300 0.064 0.000 1.229 118 R HN 0.197 nan 8.270 nan 0.000 0.720 119 T N 3.609 118.203 114.554 0.066 0.000 2.897 119 T HA 0.298 4.646 4.350 -0.003 0.000 0.294 119 T C -0.418 174.317 174.700 0.058 0.000 1.004 119 T CA -0.206 61.931 62.100 0.061 0.000 1.106 119 T CB 1.214 70.109 68.868 0.045 0.000 0.949 119 T HN 0.454 nan 8.240 nan 0.000 0.520 120 Q N 1.172 121.002 119.800 0.050 0.000 2.359 120 Q HA 0.606 4.944 4.340 -0.003 0.000 0.274 120 Q C -0.827 175.163 176.000 -0.015 0.000 1.074 120 Q CA -0.955 54.852 55.803 0.008 0.000 0.810 120 Q CB 1.755 30.525 28.738 0.054 0.000 1.342 120 Q HN 0.807 nan 8.270 nan 0.000 0.427 121 G N 2.798 111.552 108.800 -0.076 0.000 2.335 121 G HA2 0.555 4.513 3.960 -0.003 0.000 0.316 121 G HA3 0.555 4.513 3.960 -0.003 0.000 0.316 121 G C -1.431 173.440 174.900 -0.050 0.000 1.129 121 G CA -0.302 44.759 45.100 -0.064 0.000 0.899 121 G HN 0.380 nan 8.290 nan 0.000 0.448 122 L N 2.111 123.340 121.223 0.011 0.000 2.356 122 L HA 0.456 4.794 4.340 -0.003 0.000 0.277 122 L C 0.794 177.693 176.870 0.047 0.000 0.996 122 L CA -0.937 53.961 54.840 0.097 0.000 0.822 122 L CB 1.802 43.934 42.059 0.123 0.000 1.256 122 L HN 0.636 nan 8.230 nan 0.000 0.413 123 S N 2.914 118.640 115.700 0.044 0.000 2.565 123 S HA 0.447 4.915 4.470 -0.003 0.000 0.276 123 S C 0.156 174.829 174.600 0.123 0.000 1.326 123 S CA -0.808 57.368 58.200 -0.039 0.000 1.045 123 S CB 0.729 63.725 63.200 -0.341 0.000 0.918 123 S HN 0.358 nan 8.310 nan 0.000 0.505 124 K N 1.853 122.331 120.400 0.130 0.000 2.258 124 K HA 0.115 4.434 4.320 -0.003 0.000 0.264 124 K C 0.660 177.391 176.600 0.219 0.000 1.007 124 K CA -0.388 55.976 56.287 0.129 0.000 0.941 124 K CB 0.387 32.930 32.500 0.072 0.000 0.966 124 K HN 0.642 nan 8.250 nan 0.000 0.480 125 D N 1.620 122.106 120.400 0.143 0.000 2.158 125 D HA -0.173 4.466 4.640 -0.003 0.000 0.197 125 D C 1.001 177.379 176.300 0.130 0.000 0.995 125 D CA 1.620 55.706 54.000 0.144 0.000 0.846 125 D CB 0.274 41.118 40.800 0.073 0.000 0.941 125 D HN 0.422 nan 8.370 nan 0.000 0.456 126 Q N -0.104 119.753 119.800 0.094 0.000 2.220 126 Q HA 0.155 4.493 4.340 -0.003 0.000 0.205 126 Q C 0.251 176.263 176.000 0.019 0.000 0.865 126 Q CA -0.444 55.376 55.803 0.028 0.000 0.960 126 Q CB -0.896 27.853 28.738 0.018 0.000 1.097 126 Q HN 0.347 nan 8.270 nan 0.000 0.493 127 F N 0.830 120.804 119.950 0.039 0.000 2.650 127 F HA 0.143 4.667 4.527 -0.004 0.000 0.355 127 F C 0.183 176.062 175.800 0.131 0.000 1.163 127 F CA -0.373 57.658 58.000 0.051 0.000 1.374 127 F CB 0.663 39.696 39.000 0.055 0.000 1.065 127 F HN -0.116 nan 8.300 nan 0.000 0.616 128 R N 2.751 123.377 120.500 0.209 0.000 2.905 128 R HA 0.651 4.989 4.340 -0.003 0.000 0.260 128 R C -1.606 174.920 176.300 0.376 0.000 1.086 128 R CA -1.002 55.150 56.100 0.087 0.000 0.978 128 R CB 2.257 32.606 30.300 0.081 0.000 1.215 128 R HN 0.899 nan 8.270 nan 0.000 0.480 129 Y N -2.633 117.710 120.300 0.072 0.000 2.741 129 Y HA 0.745 5.293 4.550 -0.003 0.000 0.339 129 Y C -2.223 173.653 175.900 -0.040 0.000 1.226 129 Y CA -1.264 56.895 58.100 0.098 0.000 1.072 129 Y CB 1.114 39.702 38.460 0.213 0.000 1.331 129 Y HN 0.764 nan 8.280 nan 0.000 0.453 130 A N 2.203 125.029 122.820 0.011 0.000 2.449 130 A HA 0.787 5.105 4.320 -0.003 0.000 0.302 130 A C -2.259 175.285 177.584 -0.066 0.000 1.048 130 A CA -0.786 51.073 52.037 -0.297 0.000 0.708 130 A CB 1.752 20.430 19.000 -0.537 0.000 1.274 130 A HN 0.907 nan 8.150 nan 0.000 0.410 131 L N 2.233 123.338 121.223 -0.197 0.000 2.386 131 L HA 0.591 4.929 4.340 -0.003 0.000 0.271 131 L C -1.053 175.739 176.870 -0.130 0.000 0.993 131 L CA -0.624 54.237 54.840 0.036 0.000 0.819 131 L CB 1.650 43.770 42.059 0.102 0.000 1.294 131 L HN 0.808 nan 8.230 nan 0.000 0.414 132 W N 2.615 123.937 121.300 0.037 0.000 2.671 132 W HA 0.439 5.098 4.660 -0.003 0.000 0.360 132 W C -2.346 174.044 176.519 -0.216 0.000 1.128 132 W CA -1.534 55.788 57.345 -0.040 0.000 1.184 132 W CB 1.693 31.218 29.460 0.108 0.000 1.415 132 W HN 0.227 nan 8.180 nan 0.000 0.604 133 P HA 0.008 nan 4.420 nan 0.000 0.276 133 P C -0.508 176.520 177.300 -0.454 0.000 1.252 133 P CA -0.134 62.761 63.100 -0.342 0.000 0.802 133 P CB 0.638 32.093 31.700 -0.409 0.000 1.035 134 D N 1.020 121.286 120.400 -0.223 0.000 2.508 134 D HA 0.074 4.713 4.640 -0.003 0.000 0.224 134 D C 0.613 176.894 176.300 -0.033 0.000 1.171 134 D CA -0.071 53.876 54.000 -0.088 0.000 1.006 134 D CB -0.961 39.842 40.800 0.005 0.000 1.073 134 D HN 0.154 nan 8.370 nan 0.000 0.513 135 F N 1.378 121.388 119.950 0.101 0.000 2.111 135 F HA -0.285 4.240 4.527 -0.003 0.000 0.300 135 F C 2.481 178.331 175.800 0.082 0.000 1.088 135 F CA 1.433 59.485 58.000 0.086 0.000 1.243 135 F CB -0.612 38.429 39.000 0.068 0.000 0.996 135 F HN 0.375 nan 8.300 nan 0.000 0.483 136 S N -1.253 114.617 115.700 0.285 0.000 2.859 136 S HA 0.151 4.619 4.470 -0.003 0.000 0.245 136 S C 0.363 175.049 174.600 0.143 0.000 1.008 136 S CA -0.144 58.173 58.200 0.194 0.000 1.089 136 S CB -0.358 62.960 63.200 0.198 0.000 0.798 136 S HN 0.181 nan 8.310 nan 0.000 0.477 137 S N 0.567 116.342 115.700 0.124 0.000 2.621 137 S HA 0.437 4.905 4.470 -0.003 0.000 0.302 137 S C 0.817 175.457 174.600 0.068 0.000 1.093 137 S CA -0.861 57.392 58.200 0.089 0.000 1.017 137 S CB 0.872 64.118 63.200 0.076 0.000 1.077 137 S HN 0.340 nan 8.310 nan 0.000 0.517 138 N N 1.429 120.160 118.700 0.052 0.000 2.512 138 N HA 0.041 4.779 4.740 -0.003 0.000 0.183 138 N C -0.024 175.509 175.510 0.038 0.000 1.073 138 N CA 0.389 53.464 53.050 0.042 0.000 0.911 138 N CB -0.057 38.450 38.487 0.032 0.000 0.964 138 N HN 0.391 nan 8.380 nan 0.000 0.447 139 S N 0.121 115.843 115.700 0.037 0.000 2.616 139 S HA 0.238 4.706 4.470 -0.003 0.000 0.277 139 S C 1.089 175.704 174.600 0.025 0.000 1.234 139 S CA -0.588 57.629 58.200 0.028 0.000 1.028 139 S CB 2.617 65.831 63.200 0.023 0.000 0.988 139 S HN 0.126 nan 8.310 nan 0.000 0.522 140 K N 0.508 120.920 120.400 0.020 0.000 2.374 140 K HA 0.063 4.382 4.320 -0.003 0.000 0.202 140 K C -0.319 176.281 176.600 -0.000 0.000 1.040 140 K CA 0.191 56.488 56.287 0.018 0.000 1.085 140 K CB 0.260 32.778 32.500 0.030 0.000 0.873 140 K HN 0.659 nan 8.250 nan 0.000 0.539 141 D N 0.231 120.629 120.400 -0.003 0.000 2.643 141 D HA -0.044 4.594 4.640 -0.003 0.000 0.244 141 D C 0.965 177.252 176.300 -0.021 0.000 1.257 141 D CA -0.032 53.961 54.000 -0.012 0.000 0.831 141 D CB 0.410 41.207 40.800 -0.005 0.000 1.043 141 D HN 0.094 nan 8.370 nan 0.000 0.488 142 T N -2.070 112.466 114.554 -0.030 0.000 2.929 142 T HA -0.098 4.250 4.350 -0.003 0.000 0.271 142 T C 0.777 175.444 174.700 -0.055 0.000 1.085 142 T CA 0.099 62.177 62.100 -0.036 0.000 1.125 142 T CB -0.143 68.699 68.868 -0.043 0.000 0.874 142 T HN 0.172 nan 8.240 nan 0.000 0.494 143 L N 3.276 124.459 121.223 -0.066 0.000 2.262 143 L HA 0.490 4.828 4.340 -0.003 0.000 0.288 143 L C 0.059 176.896 176.870 -0.054 0.000 1.035 143 L CA -1.384 53.414 54.840 -0.070 0.000 0.820 143 L CB 0.145 42.152 42.059 -0.087 0.000 1.204 143 L HN 0.504 nan 8.230 nan 0.000 0.424 144 C N 3.916 123.186 119.300 -0.049 0.000 2.362 144 C HA 0.696 5.155 4.460 -0.003 0.000 0.363 144 C C -1.978 172.987 174.990 -0.041 0.000 1.220 144 C CA -1.851 57.144 59.018 -0.039 0.000 2.379 144 C CB 0.389 28.109 27.740 -0.033 0.000 2.351 144 C HN 0.763 nan 8.230 nan 0.000 0.582 145 P HA 0.061 nan 4.420 nan 0.000 0.263 145 P C -0.857 176.423 177.300 -0.033 0.000 1.175 145 P CA 0.910 63.986 63.100 -0.040 0.000 0.761 145 P CB 0.431 32.110 31.700 -0.036 0.000 0.794 146 Q N 2.678 122.457 119.800 -0.035 0.000 2.306 146 Q HA 0.446 4.784 4.340 -0.003 0.000 0.265 146 Q C -2.198 173.792 176.000 -0.017 0.000 1.022 146 Q CA -2.105 53.697 55.803 -0.002 0.000 0.853 146 Q CB 0.559 29.309 28.738 0.021 0.000 1.327 146 Q HN 0.368 nan 8.270 nan 0.000 0.449 147 P HA 0.058 nan 4.420 nan 0.000 0.264 147 P C 0.633 177.904 177.300 -0.048 0.000 1.193 147 P CA -0.059 63.031 63.100 -0.017 0.000 0.763 147 P CB 0.581 32.283 31.700 0.003 0.000 0.810 148 M N 4.541 124.098 119.600 -0.072 0.000 2.077 148 M HA -0.018 4.460 4.480 -0.003 0.000 0.261 148 M C -0.660 175.570 176.300 -0.117 0.000 1.070 148 M CA 1.569 56.808 55.300 -0.102 0.000 1.125 148 M CB -2.922 29.628 32.600 -0.083 0.000 1.339 148 M HN 0.234 nan 8.290 nan 0.000 0.409 149 P HA -0.229 nan 4.420 nan 0.000 0.224 149 P C 0.895 178.115 177.300 -0.133 0.000 1.153 149 P CA 1.938 64.981 63.100 -0.096 0.000 0.947 149 P CB -0.248 31.406 31.700 -0.076 0.000 0.790 150 R N -1.711 118.694 120.500 -0.158 0.000 2.334 150 R HA 0.247 4.586 4.340 -0.003 0.000 0.216 150 R C 0.614 176.695 176.300 -0.364 0.000 0.905 150 R CA -0.353 55.610 56.100 -0.228 0.000 1.064 150 R CB -0.108 30.038 30.300 -0.255 0.000 1.046 150 R HN 0.234 nan 8.270 nan 0.000 0.508 151 L N 2.277 123.261 121.223 -0.399 0.000 2.410 151 L HA 0.192 4.530 4.340 -0.003 0.000 0.273 151 L C -0.099 176.545 176.870 -0.377 0.000 1.144 151 L CA 0.364 54.880 54.840 -0.540 0.000 0.863 151 L CB 0.651 42.474 42.059 -0.393 0.000 1.140 151 L HN 0.080 nan 8.230 nan 0.000 0.463 152 M N 4.925 124.281 119.600 -0.406 0.000 2.318 152 M HA 0.294 4.772 4.480 -0.003 0.000 0.347 152 M C -0.147 176.013 176.300 -0.232 0.000 1.175 152 M CA -0.240 54.902 55.300 -0.263 0.000 1.075 152 M CB 1.436 33.906 32.600 -0.217 0.000 1.614 152 M HN 0.369 nan 8.290 nan 0.000 0.456 153 K N 1.971 122.277 120.400 -0.157 0.000 2.258 153 K HA 0.330 4.648 4.320 -0.003 0.000 0.284 153 K C -0.505 176.053 176.600 -0.070 0.000 1.051 153 K CA -0.219 55.998 56.287 -0.117 0.000 0.923 153 K CB 0.798 33.250 32.500 -0.080 0.000 1.046 153 K HN 0.803 nan 8.250 nan 0.000 0.474 154 T N 0.196 114.724 114.554 -0.042 0.000 2.940 154 T HA 0.719 5.067 4.350 -0.003 0.000 0.288 154 T C 0.355 175.127 174.700 0.119 0.000 1.045 154 T CA -0.921 61.224 62.100 0.074 0.000 1.018 154 T CB 1.847 70.821 68.868 0.177 0.000 1.151 154 T HN 0.544 nan 8.240 nan 0.000 0.529 155 G N -0.722 108.181 108.800 0.171 0.000 2.971 155 G HA2 0.378 4.336 3.960 -0.003 0.000 0.235 155 G HA3 0.378 4.336 3.960 -0.003 0.000 0.235 155 G C 0.132 175.149 174.900 0.195 0.000 1.351 155 G CA -0.433 44.757 45.100 0.149 0.000 1.039 155 G HN 0.742 nan 8.290 nan 0.000 0.563 156 D N -0.529 119.956 120.400 0.142 0.000 2.317 156 D HA -0.037 4.601 4.640 -0.003 0.000 0.211 156 D C 2.592 178.965 176.300 0.122 0.000 0.966 156 D CA 1.221 55.299 54.000 0.131 0.000 0.876 156 D CB 0.131 40.982 40.800 0.086 0.000 0.927 156 D HN 0.454 nan 8.370 nan 0.000 0.519 157 K N 1.539 122.014 120.400 0.126 0.000 2.002 157 K HA -0.149 4.169 4.320 -0.003 0.000 0.209 157 K C 1.834 178.525 176.600 0.152 0.000 1.048 157 K CA 1.611 57.967 56.287 0.115 0.000 0.930 157 K CB -0.855 31.709 32.500 0.106 0.000 0.714 157 K HN 0.338 nan 8.250 nan 0.000 0.438 158 E N 0.419 120.765 120.200 0.243 0.000 2.285 158 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 158 E C 1.880 178.610 176.600 0.216 0.000 0.997 158 E CA 1.285 57.900 56.400 0.358 0.000 0.845 158 E CB -0.091 29.956 29.700 0.578 0.000 0.782 158 E HN 0.651 nan 8.360 nan 0.000 0.491 159 E N 1.543 121.891 120.200 0.246 0.000 2.077 159 E HA -0.177 4.172 4.350 -0.003 0.000 0.193 159 E C 2.147 178.689 176.600 -0.097 0.000 0.989 159 E CA 1.329 57.819 56.400 0.151 0.000 0.800 159 E CB -0.021 29.837 29.700 0.264 0.000 0.746 159 E HN 0.100 nan 8.360 nan 0.000 0.452 160 Q N -0.769 119.011 119.800 -0.035 0.000 2.124 160 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 160 Q C 2.103 178.009 176.000 -0.157 0.000 0.977 160 Q CA 1.068 56.813 55.803 -0.095 0.000 0.850 160 Q CB -0.399 28.325 28.738 -0.024 0.000 0.901 160 Q HN 0.361 nan 8.270 nan 0.000 0.429 161 F N 1.100 120.865 119.950 -0.307 0.000 2.163 161 F HA -0.076 4.449 4.527 -0.003 0.000 0.297 161 F C 2.199 177.626 175.800 -0.622 0.000 1.094 161 F CA 1.057 58.769 58.000 -0.480 0.000 1.290 161 F CB -0.257 38.371 39.000 -0.619 0.000 1.017 161 F HN 0.034 nan 8.300 nan 0.000 0.483 162 A N 0.357 122.835 122.820 -0.569 0.000 1.933 162 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 162 A C 2.280 179.617 177.584 -0.412 0.000 1.175 162 A CA 1.688 53.355 52.037 -0.616 0.000 0.628 162 A CB -1.101 17.202 19.000 -1.162 0.000 0.814 162 A HN 0.453 nan 8.150 nan 0.000 0.444 163 L N -1.147 119.774 121.223 -0.502 0.000 1.970 163 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 163 L C 2.518 179.177 176.870 -0.352 0.000 1.071 163 L CA 1.141 55.640 54.840 -0.568 0.000 0.751 163 L CB -0.707 41.018 42.059 -0.557 0.000 0.889 163 L HN 0.295 nan 8.230 nan 0.000 0.432 164 L N -0.440 120.563 121.223 -0.366 0.000 1.978 164 L HA -0.289 4.049 4.340 -0.003 0.000 0.218 164 L C 2.460 179.150 176.870 -0.299 0.000 1.075 164 L CA 1.852 56.494 54.840 -0.331 0.000 0.767 164 L CB -0.863 40.939 42.059 -0.429 0.000 0.890 164 L HN 0.150 nan 8.230 nan 0.000 0.434 165 L N -0.601 120.350 121.223 -0.453 0.000 2.013 165 L HA -0.295 4.044 4.340 -0.003 0.000 0.212 165 L C 2.455 179.350 176.870 0.041 0.000 1.073 165 L CA 1.860 56.535 54.840 -0.274 0.000 0.753 165 L CB -0.624 41.193 42.059 -0.404 0.000 0.890 165 L HN 0.533 nan 8.230 nan 0.000 0.432 166 N N 0.308 119.032 118.700 0.039 0.000 2.331 166 N HA -0.210 4.528 4.740 -0.003 0.000 0.180 166 N C 1.831 177.482 175.510 0.235 0.000 1.019 166 N CA 1.056 54.237 53.050 0.218 0.000 0.881 166 N CB 0.178 38.851 38.487 0.310 0.000 0.972 166 N HN 0.354 nan 8.380 nan 0.000 0.435 167 K N 0.871 121.321 120.400 0.082 0.000 1.991 167 K HA -0.007 4.311 4.320 -0.003 0.000 0.207 167 K C 2.204 178.848 176.600 0.073 0.000 1.045 167 K CA 0.803 57.119 56.287 0.048 0.000 0.937 167 K CB -0.091 32.384 32.500 -0.042 0.000 0.720 167 K HN 0.089 nan 8.250 nan 0.000 0.438 168 I N 0.080 120.696 120.570 0.077 0.000 2.335 168 I HA -0.264 3.904 4.170 -0.003 0.000 0.251 168 I C 2.189 178.434 176.117 0.214 0.000 1.129 168 I CA 1.247 62.619 61.300 0.120 0.000 1.402 168 I CB -0.287 37.782 38.000 0.114 0.000 1.069 168 I HN 0.460 nan 8.210 nan 0.000 0.424 169 W N 2.226 123.576 121.300 0.083 0.000 2.409 169 W HA -0.217 4.441 4.660 -0.003 0.000 0.299 169 W C 2.115 178.540 176.519 -0.157 0.000 1.203 169 W CA 1.787 59.056 57.345 -0.126 0.000 1.298 169 W CB -0.265 29.120 29.460 -0.126 0.000 1.127 169 W HN 0.158 nan 8.180 nan 0.000 0.528 170 D N 0.041 120.413 120.400 -0.048 0.000 2.117 170 D HA -0.238 4.400 4.640 -0.003 0.000 0.197 170 D C 1.830 177.958 176.300 -0.287 0.000 0.987 170 D CA 2.135 55.980 54.000 -0.258 0.000 0.829 170 D CB -0.174 40.630 40.800 0.007 0.000 0.961 170 D HN 0.386 nan 8.370 nan 0.000 0.460 171 E N -0.109 119.996 120.200 -0.159 0.000 2.031 171 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 171 E C 2.075 178.567 176.600 -0.179 0.000 0.994 171 E CA 0.752 57.073 56.400 -0.130 0.000 0.800 171 E CB -0.222 29.441 29.700 -0.061 0.000 0.752 171 E HN 0.454 nan 8.360 nan 0.000 0.447 172 Q N 0.104 119.786 119.800 -0.196 0.000 2.557 172 Q HA -0.059 4.279 4.340 -0.003 0.000 0.217 172 Q C 0.769 176.569 176.000 -0.334 0.000 0.978 172 Q CA 1.218 56.901 55.803 -0.201 0.000 0.950 172 Q CB 0.103 28.778 28.738 -0.105 0.000 0.991 172 Q HN 0.308 nan 8.270 nan 0.000 0.533 173 T N -6.507 107.777 114.554 -0.451 0.000 3.403 173 T HA 0.193 4.541 4.350 -0.003 0.000 0.308 173 T C 0.186 174.662 174.700 -0.372 0.000 0.952 173 T CA 0.159 61.966 62.100 -0.488 0.000 0.970 173 T CB -0.580 67.786 68.868 -0.837 0.000 1.189 173 T HN 0.207 nan 8.240 nan 0.000 0.528 174 N N 0.000 118.534 118.700 -0.276 0.000 1.763 174 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 174 N CA 0.000 52.935 53.050 -0.192 0.000 0.885 174 N CB 0.000 38.396 38.487 -0.151 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667