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 1l26_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKCVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.818 176.300 -0.804 0.000 1.140 1 M CA 0.000 54.799 55.300 -0.835 0.000 0.988 1 M CB 0.000 31.692 32.600 -1.514 0.000 1.302 2 N N 2.438 120.777 118.700 -0.601 0.000 2.697 2 N HA 0.487 5.226 4.740 -0.002 0.000 0.272 2 N C -0.076 175.295 175.510 -0.232 0.000 1.381 2 N CA -0.875 52.016 53.050 -0.264 0.000 0.797 2 N CB 0.513 38.968 38.487 -0.054 0.000 1.523 2 N HN 0.622 nan 8.380 nan 0.000 0.518 3 I N -0.351 120.173 120.570 -0.077 0.000 2.264 3 I HA -0.033 4.136 4.170 -0.002 0.000 0.248 3 I C 1.171 177.114 176.117 -0.289 0.000 1.111 3 I CA 1.440 62.628 61.300 -0.187 0.000 1.382 3 I CB -0.489 37.352 38.000 -0.266 0.000 1.060 3 I HN 0.598 nan 8.210 nan 0.000 0.418 4 F N 0.783 120.629 119.950 -0.174 0.000 2.146 4 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 4 F C 2.487 178.310 175.800 0.038 0.000 1.096 4 F CA 1.632 59.551 58.000 -0.135 0.000 1.275 4 F CB -0.656 38.239 39.000 -0.175 0.000 1.008 4 F HN 0.100 nan 8.300 nan 0.000 0.480 5 E N -0.088 120.173 120.200 0.102 0.000 2.072 5 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 5 E C 2.221 178.777 176.600 -0.072 0.000 0.985 5 E CA 1.280 57.678 56.400 -0.004 0.000 0.801 5 E CB -0.273 29.347 29.700 -0.133 0.000 0.750 5 E HN 0.399 nan 8.360 nan 0.000 0.452 6 M N 0.644 120.111 119.600 -0.220 0.000 2.086 6 M HA -0.187 4.292 4.480 -0.002 0.000 0.261 6 M C 2.010 178.256 176.300 -0.091 0.000 1.067 6 M CA 1.542 56.647 55.300 -0.326 0.000 1.116 6 M CB 0.021 32.371 32.600 -0.416 0.000 1.348 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.154 121.040 121.223 -0.050 0.000 2.217 7 L HA -0.132 4.207 4.340 -0.002 0.000 0.211 7 L C 2.561 179.433 176.870 0.004 0.000 1.107 7 L CA 1.016 55.834 54.840 -0.036 0.000 0.783 7 L CB -0.479 41.474 42.059 -0.177 0.000 0.919 7 L HN 0.404 nan 8.230 nan 0.000 0.442 8 R N 0.393 120.934 120.500 0.069 0.000 2.236 8 R HA -0.045 4.294 4.340 -0.002 0.000 0.208 8 R C 1.944 178.247 176.300 0.005 0.000 1.036 8 R CA 1.003 57.086 56.100 -0.029 0.000 1.001 8 R CB -0.293 30.004 30.300 -0.006 0.000 0.896 8 R HN 0.252 nan 8.270 nan 0.000 0.464 9 I N 1.099 121.709 120.570 0.067 0.000 2.252 9 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 9 I C 1.325 177.506 176.117 0.106 0.000 1.102 9 I CA 1.333 62.698 61.300 0.107 0.000 1.385 9 I CB -0.176 37.953 38.000 0.215 0.000 1.064 9 I HN 0.196 nan 8.210 nan 0.000 0.414 10 D N 0.199 120.687 120.400 0.147 0.000 2.234 10 D HA -0.106 4.533 4.640 -0.002 0.000 0.205 10 D C 2.075 178.434 176.300 0.098 0.000 0.962 10 D CA 0.975 55.059 54.000 0.140 0.000 0.855 10 D CB 0.046 40.966 40.800 0.202 0.000 0.951 10 D HN 0.322 nan 8.370 nan 0.000 0.500 11 E N -0.197 120.041 120.200 0.064 0.000 2.290 11 E HA 0.248 4.597 4.350 -0.002 0.000 0.197 11 E C 1.329 177.941 176.600 0.020 0.000 0.948 11 E CA 0.577 57.023 56.400 0.077 0.000 0.895 11 E CB 0.832 30.578 29.700 0.077 0.000 0.865 11 E HN 0.174 nan 8.360 nan 0.000 0.486 12 G N 1.414 110.194 108.800 -0.033 0.000 2.728 12 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.294 12 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.294 12 G C -1.176 173.671 174.900 -0.088 0.000 1.342 12 G CA -0.213 44.848 45.100 -0.064 0.000 0.866 12 G HN 0.147 nan 8.290 nan 0.000 0.534 13 L N 0.214 121.382 121.223 -0.091 0.000 2.439 13 L HA 0.853 5.192 4.340 -0.002 0.000 0.270 13 L C -0.207 176.620 176.870 -0.072 0.000 0.972 13 L CA -0.726 54.073 54.840 -0.069 0.000 0.836 13 L CB 1.591 43.615 42.059 -0.058 0.000 1.255 13 L HN 0.756 nan 8.230 nan 0.000 0.404 14 R N 6.005 126.486 120.500 -0.032 0.000 2.502 14 R HA 0.438 4.777 4.340 -0.002 0.000 0.300 14 R C -0.110 176.245 176.300 0.091 0.000 0.984 14 R CA -0.606 55.480 56.100 -0.024 0.000 0.882 14 R CB 1.873 32.056 30.300 -0.196 0.000 1.180 14 R HN 0.753 nan 8.270 nan 0.000 0.444 15 L N 1.151 122.410 121.223 0.060 0.000 2.592 15 L HA 0.162 4.501 4.340 -0.002 0.000 0.227 15 L C 0.461 177.380 176.870 0.082 0.000 1.127 15 L CA 0.512 55.392 54.840 0.066 0.000 0.884 15 L CB -0.060 42.020 42.059 0.035 0.000 1.065 15 L HN 0.294 nan 8.230 nan 0.000 0.457 16 K N 0.567 121.036 120.400 0.115 0.000 2.316 16 K HA 0.449 4.768 4.320 -0.002 0.000 0.251 16 K C -0.300 176.417 176.600 0.195 0.000 0.934 16 K CA -0.590 55.768 56.287 0.118 0.000 0.802 16 K CB 1.540 34.094 32.500 0.091 0.000 1.171 16 K HN -0.139 nan 8.250 nan 0.000 0.426 17 I N 5.107 125.760 120.570 0.137 0.000 2.845 17 I HA -0.048 4.121 4.170 -0.002 0.000 0.296 17 I C -0.100 176.171 176.117 0.256 0.000 1.216 17 I CA 0.631 62.013 61.300 0.137 0.000 1.438 17 I CB -0.126 37.890 38.000 0.026 0.000 1.342 17 I HN 0.649 nan 8.210 nan 0.000 0.577 18 Y N 4.096 124.503 120.300 0.177 0.000 2.677 18 Y HA 0.667 5.216 4.550 -0.002 0.000 0.334 18 Y C -1.330 174.681 175.900 0.184 0.000 1.154 18 Y CA -1.568 56.629 58.100 0.162 0.000 1.070 18 Y CB 1.018 39.533 38.460 0.092 0.000 1.294 18 Y HN 0.282 nan 8.280 nan 0.000 0.475 19 K N 1.476 121.993 120.400 0.195 0.000 2.164 19 K HA 0.266 4.585 4.320 -0.002 0.000 0.258 19 K C -1.231 175.430 176.600 0.101 0.000 0.951 19 K CA -0.917 55.358 56.287 -0.019 0.000 0.844 19 K CB 1.470 33.895 32.500 -0.125 0.000 1.099 19 K HN 0.656 nan 8.250 nan 0.000 0.435 20 D N 0.643 121.034 120.400 -0.016 0.000 2.307 20 D HA -0.075 4.564 4.640 -0.002 0.000 0.234 20 D C 1.008 177.321 176.300 0.021 0.000 1.308 20 D CA 0.771 54.797 54.000 0.043 0.000 0.886 20 D CB 0.540 41.311 40.800 -0.049 0.000 1.202 20 D HN 0.420 nan 8.370 nan 0.000 0.479 21 T N -0.099 114.473 114.554 0.030 0.000 2.962 21 T HA -0.106 4.243 4.350 -0.002 0.000 0.270 21 T C 1.348 175.995 174.700 -0.088 0.000 1.088 21 T CA 0.928 63.024 62.100 -0.006 0.000 1.127 21 T CB -0.073 68.807 68.868 0.020 0.000 0.883 21 T HN 0.344 nan 8.240 nan 0.000 0.493 22 E N -0.257 119.843 120.200 -0.167 0.000 2.478 22 E HA 0.216 4.565 4.350 -0.002 0.000 0.194 22 E C 1.422 177.656 176.600 -0.609 0.000 1.045 22 E CA 0.162 56.336 56.400 -0.377 0.000 0.868 22 E CB 0.145 29.625 29.700 -0.366 0.000 0.885 22 E HN 0.503 nan 8.360 nan 0.000 0.505 23 G N 0.447 108.994 108.800 -0.421 0.000 2.157 23 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.239 23 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.239 23 G C -0.202 174.464 174.900 -0.390 0.000 0.982 23 G CA -0.058 44.820 45.100 -0.370 0.000 0.650 23 G HN 0.279 nan 8.290 nan 0.000 0.527 24 Y N -0.658 119.539 120.300 -0.172 0.000 2.335 24 Y HA 0.572 5.121 4.550 -0.002 0.000 0.323 24 Y C 0.979 176.743 175.900 -0.227 0.000 1.224 24 Y CA -1.346 56.629 58.100 -0.207 0.000 1.241 24 Y CB 0.786 39.183 38.460 -0.105 0.000 1.235 24 Y HN 0.143 nan 8.280 nan 0.000 0.492 25 Y N 1.703 122.058 120.300 0.092 0.000 2.569 25 Y HA 0.142 4.691 4.550 -0.002 0.000 0.332 25 Y C 0.364 176.176 175.900 -0.146 0.000 1.120 25 Y CA 0.190 58.260 58.100 -0.049 0.000 1.416 25 Y CB 0.426 38.877 38.460 -0.014 0.000 1.210 25 Y HN 0.555 nan 8.280 nan 0.000 0.528 26 T N 4.802 119.249 114.554 -0.178 0.000 2.865 26 T HA 0.676 5.025 4.350 -0.002 0.000 0.294 26 T C -1.231 173.251 174.700 -0.362 0.000 1.119 26 T CA -0.749 61.138 62.100 -0.354 0.000 1.007 26 T CB 2.216 70.662 68.868 -0.704 0.000 1.225 26 T HN 0.532 nan 8.240 nan 0.000 0.515 27 I N -0.624 119.902 120.570 -0.073 0.000 3.093 27 I HA 0.562 4.731 4.170 -0.002 0.000 0.308 27 I C 0.509 176.794 176.117 0.279 0.000 1.303 27 I CA 0.279 61.675 61.300 0.159 0.000 0.975 27 I CB 1.608 39.683 38.000 0.125 0.000 1.286 27 I HN 0.929 nan 8.210 nan 0.000 0.459 28 G N 4.368 113.335 108.800 0.277 0.000 2.531 28 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.274 28 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.274 28 G C -0.140 174.852 174.900 0.155 0.000 1.159 28 G CA 0.318 45.521 45.100 0.171 0.000 0.969 28 G HN 0.731 nan 8.290 nan 0.000 0.554 29 I N 2.707 123.315 120.570 0.063 0.000 2.234 29 I HA 0.479 4.648 4.170 -0.002 0.000 0.287 29 I C 1.445 177.662 176.117 0.167 0.000 1.131 29 I CA 0.981 62.231 61.300 -0.083 0.000 1.335 29 I CB 0.181 37.779 38.000 -0.671 0.000 1.511 29 I HN 1.836 nan 8.210 nan 0.000 0.588 30 G N 2.384 111.357 108.800 0.289 0.000 2.160 30 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.251 30 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.251 30 G C 0.229 175.262 174.900 0.221 0.000 1.008 30 G CA -0.048 45.260 45.100 0.347 0.000 0.724 30 G HN 0.709 nan 8.290 nan 0.000 0.514 31 H N -0.149 118.998 119.070 0.129 0.000 3.067 31 H HA 0.510 5.065 4.556 -0.002 0.000 0.265 31 H C 0.788 176.106 175.328 -0.016 0.000 1.234 31 H CA -0.731 55.342 56.048 0.042 0.000 1.452 31 H CB 0.178 29.987 29.762 0.078 0.000 1.527 31 H HN 0.376 nan 8.280 nan 0.000 0.486 32 L N 5.406 126.407 121.223 -0.371 0.000 2.499 32 L HA 0.021 4.360 4.340 -0.002 0.000 0.273 32 L C -0.090 176.617 176.870 -0.272 0.000 1.195 32 L CA 0.534 55.222 54.840 -0.253 0.000 0.882 32 L CB 0.292 42.211 42.059 -0.233 0.000 1.133 32 L HN 0.830 nan 8.230 nan 0.000 0.483 33 L N 3.003 124.177 121.223 -0.082 0.000 2.200 33 L HA 0.245 4.584 4.340 -0.002 0.000 0.200 33 L C 0.859 177.708 176.870 -0.036 0.000 1.072 33 L CA 0.733 55.567 54.840 -0.009 0.000 0.787 33 L CB -0.116 41.974 42.059 0.051 0.000 0.957 33 L HN 0.778 nan 8.230 nan 0.000 0.459 34 T N -1.796 112.744 114.554 -0.022 0.000 2.885 34 T HA 0.227 4.576 4.350 -0.002 0.000 0.322 34 T C -0.266 174.362 174.700 -0.121 0.000 1.387 34 T CA -0.645 61.424 62.100 -0.053 0.000 1.041 34 T CB 1.667 70.542 68.868 0.011 0.000 1.287 34 T HN -0.023 nan 8.240 nan 0.000 0.491 35 K N 1.169 121.410 120.400 -0.265 0.000 2.404 35 K HA 0.175 4.494 4.320 -0.002 0.000 0.194 35 K C 0.848 177.369 176.600 -0.130 0.000 1.023 35 K CA -0.079 55.883 56.287 -0.541 0.000 1.094 35 K CB 0.349 32.431 32.500 -0.698 0.000 0.841 35 K HN 0.465 nan 8.250 nan 0.000 0.523 36 S N 1.893 117.589 115.700 -0.006 0.000 2.549 36 S HA 0.109 4.577 4.470 -0.002 0.000 0.279 36 S C -1.792 172.918 174.600 0.184 0.000 1.321 36 S CA -1.385 56.861 58.200 0.077 0.000 1.054 36 S CB 0.806 64.040 63.200 0.056 0.000 0.899 36 S HN -0.053 nan 8.310 nan 0.000 0.497 37 P HA 0.065 nan 4.420 nan 0.000 0.234 37 P C -0.324 177.161 177.300 0.307 0.000 1.167 37 P CA 0.307 63.518 63.100 0.185 0.000 0.763 37 P CB -0.187 31.574 31.700 0.102 0.000 0.835 38 S N 0.421 116.259 115.700 0.230 0.000 2.475 38 S HA 0.218 4.687 4.470 -0.002 0.000 0.281 38 S C 1.083 175.685 174.600 0.004 0.000 1.198 38 S CA -0.738 57.547 58.200 0.141 0.000 1.063 38 S CB 1.075 64.305 63.200 0.050 0.000 0.972 38 S HN -0.051 nan 8.310 nan 0.000 0.486 39 L N 2.244 123.390 121.223 -0.129 0.000 2.191 39 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 39 L C 1.482 178.182 176.870 -0.282 0.000 1.103 39 L CA 1.251 55.783 54.840 -0.513 0.000 0.769 39 L CB -0.406 41.514 42.059 -0.231 0.000 0.908 39 L HN 0.686 nan 8.230 nan 0.000 0.438 40 N N 0.154 118.777 118.700 -0.128 0.000 2.216 40 N HA -0.093 4.646 4.740 -0.002 0.000 0.183 40 N C 1.841 177.303 175.510 -0.080 0.000 1.017 40 N CA 1.307 54.304 53.050 -0.087 0.000 0.861 40 N CB -0.036 38.426 38.487 -0.042 0.000 0.986 40 N HN 0.341 nan 8.380 nan 0.000 0.428 41 A N 1.194 123.978 122.820 -0.060 0.000 1.902 41 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 41 A C 2.363 179.910 177.584 -0.061 0.000 1.181 41 A CA 1.906 53.921 52.037 -0.037 0.000 0.623 41 A CB -0.704 18.295 19.000 -0.001 0.000 0.818 41 A HN 0.314 nan 8.150 nan 0.000 0.443 42 A N -0.568 122.176 122.820 -0.127 0.000 1.930 42 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 42 A C 2.074 179.582 177.584 -0.127 0.000 1.175 42 A CA 2.055 53.999 52.037 -0.154 0.000 0.627 42 A CB -0.357 18.408 19.000 -0.391 0.000 0.815 42 A HN 0.435 nan 8.150 nan 0.000 0.443 43 K N -0.177 120.136 120.400 -0.144 0.000 2.211 43 K HA -0.062 4.257 4.320 -0.002 0.000 0.203 43 K C 2.319 178.888 176.600 -0.052 0.000 1.050 43 K CA 1.233 57.464 56.287 -0.092 0.000 0.945 43 K CB -0.146 32.302 32.500 -0.087 0.000 0.732 43 K HN 0.501 nan 8.250 nan 0.000 0.451 44 S N 0.217 115.889 115.700 -0.047 0.000 2.414 44 S HA -0.064 4.405 4.470 -0.002 0.000 0.227 44 S C 1.616 176.206 174.600 -0.016 0.000 1.022 44 S CA 0.733 58.916 58.200 -0.028 0.000 0.958 44 S CB -0.100 63.085 63.200 -0.025 0.000 0.797 44 S HN 0.183 nan 8.310 nan 0.000 0.493 45 E N 1.114 121.305 120.200 -0.015 0.000 2.072 45 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 45 E C 2.065 178.674 176.600 0.015 0.000 0.985 45 E CA 0.847 57.249 56.400 0.004 0.000 0.801 45 E CB -0.638 29.068 29.700 0.010 0.000 0.750 45 E HN 0.501 nan 8.360 nan 0.000 0.452 46 L N 1.946 123.172 121.223 0.005 0.000 2.012 46 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 46 L C 1.514 178.382 176.870 -0.004 0.000 1.073 46 L CA 1.998 56.841 54.840 0.006 0.000 0.748 46 L CB -0.469 41.587 42.059 -0.004 0.000 0.891 46 L HN -0.087 nan 8.230 nan 0.000 0.431 47 D N -0.656 119.738 120.400 -0.009 0.000 2.178 47 D HA -0.185 4.454 4.640 -0.002 0.000 0.202 47 D C 2.135 178.431 176.300 -0.006 0.000 0.974 47 D CA 1.141 55.136 54.000 -0.009 0.000 0.841 47 D CB -0.053 40.741 40.800 -0.011 0.000 0.953 47 D HN 0.428 nan 8.370 nan 0.000 0.478 48 K N 0.608 121.007 120.400 -0.002 0.000 2.057 48 K HA -0.044 4.275 4.320 -0.002 0.000 0.206 48 K C 1.916 178.518 176.600 0.003 0.000 1.050 48 K CA 1.195 57.483 56.287 0.001 0.000 0.935 48 K CB 0.015 32.517 32.500 0.004 0.000 0.715 48 K HN 0.017 nan 8.250 nan 0.000 0.439 49 A N 0.842 123.664 122.820 0.004 0.000 1.969 49 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 49 A C 1.892 179.459 177.584 -0.028 0.000 1.169 49 A CA 1.020 53.052 52.037 -0.008 0.000 0.635 49 A CB -0.202 18.795 19.000 -0.005 0.000 0.810 49 A HN 0.294 nan 8.150 nan 0.000 0.445 50 I N -1.852 118.704 120.570 -0.024 0.000 3.081 50 I HA 0.163 4.332 4.170 -0.002 0.000 0.274 50 I C 1.736 177.846 176.117 -0.012 0.000 1.178 50 I CA 1.300 62.587 61.300 -0.022 0.000 1.460 50 I CB -1.178 36.810 38.000 -0.019 0.000 1.137 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.740 111.535 108.800 -0.008 0.000 2.142 51 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.225 51 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.225 51 G C 0.361 175.258 174.900 -0.005 0.000 1.015 51 G CA 0.425 45.522 45.100 -0.005 0.000 0.716 51 G HN 0.582 nan 8.290 nan 0.000 0.508 52 R N -2.029 118.468 120.500 -0.006 0.000 2.781 52 R HA 0.583 4.922 4.340 -0.002 0.000 0.268 52 R C -1.233 175.064 176.300 -0.006 0.000 1.047 52 R CA -1.028 55.069 56.100 -0.005 0.000 0.925 52 R CB 0.280 30.578 30.300 -0.004 0.000 1.246 52 R HN 0.004 nan 8.270 nan 0.000 0.456 53 N N -0.275 118.421 118.700 -0.005 0.000 2.437 53 N HA 0.248 4.987 4.740 -0.002 0.000 0.243 53 N C -0.331 175.176 175.510 -0.006 0.000 1.041 53 N CA -0.339 52.708 53.050 -0.006 0.000 0.940 53 N CB 0.985 39.469 38.487 -0.006 0.000 1.133 53 N HN 0.522 nan 8.380 nan 0.000 0.506 54 C N 1.364 120.660 119.300 -0.007 0.000 2.611 54 C HA 0.257 4.716 4.460 -0.002 0.000 0.282 54 C C 1.139 176.127 174.990 -0.004 0.000 1.321 54 C CA -0.251 58.764 59.018 -0.004 0.000 1.747 54 C CB -1.212 26.525 27.740 -0.004 0.000 2.124 54 C HN 0.961 nan 8.230 nan 0.000 0.531 55 N N -0.200 118.495 118.700 -0.010 0.000 2.747 55 N HA -0.128 4.611 4.740 -0.002 0.000 0.249 55 N C 0.681 176.185 175.510 -0.010 0.000 1.107 55 N CA 1.460 54.503 53.050 -0.011 0.000 0.707 55 N CB -1.321 37.163 38.487 -0.006 0.000 1.054 55 N HN 0.936 nan 8.380 nan 0.000 0.555 56 G N -2.641 106.150 108.800 -0.014 0.000 2.179 56 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.260 56 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.260 56 G C 0.070 174.978 174.900 0.014 0.000 0.977 56 G CA 0.696 45.791 45.100 -0.009 0.000 0.641 56 G HN 1.388 nan 8.290 nan 0.000 0.533 57 V N 1.612 121.535 119.914 0.014 0.000 2.760 57 V HA 0.835 4.954 4.120 -0.002 0.000 0.309 57 V C -0.030 176.076 176.094 0.020 0.000 1.077 57 V CA -0.464 61.850 62.300 0.024 0.000 0.910 57 V CB 1.798 33.633 31.823 0.021 0.000 1.008 57 V HN 0.939 nan 8.190 nan 0.000 0.424 58 I N 2.902 123.489 120.570 0.028 0.000 3.067 58 I HA 0.846 5.015 4.170 -0.002 0.000 0.312 58 I C 0.170 176.299 176.117 0.021 0.000 1.073 58 I CA -0.564 60.748 61.300 0.021 0.000 1.016 58 I CB 2.351 40.363 38.000 0.020 0.000 1.227 58 I HN 0.699 nan 8.210 nan 0.000 0.456 59 T N -0.953 113.610 114.554 0.016 0.000 2.902 59 T HA 0.300 4.649 4.350 -0.002 0.000 0.280 59 T C 0.777 175.488 174.700 0.019 0.000 0.992 59 T CA -0.513 61.596 62.100 0.015 0.000 1.015 59 T CB 1.784 70.658 68.868 0.010 0.000 1.044 59 T HN 0.883 nan 8.240 nan 0.000 0.520 60 K N 0.308 120.719 120.400 0.017 0.000 2.044 60 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 60 K C 1.906 178.522 176.600 0.027 0.000 1.049 60 K CA 1.930 58.229 56.287 0.020 0.000 0.927 60 K CB -0.329 32.178 32.500 0.013 0.000 0.713 60 K HN 0.718 nan 8.250 nan 0.000 0.443 61 D N 0.423 120.836 120.400 0.021 0.000 2.133 61 D HA -0.199 4.440 4.640 -0.002 0.000 0.192 61 D C 1.654 177.970 176.300 0.026 0.000 1.001 61 D CA 1.561 55.574 54.000 0.020 0.000 0.844 61 D CB 0.106 40.913 40.800 0.011 0.000 0.944 61 D HN 0.386 nan 8.370 nan 0.000 0.447 62 E N 0.120 120.333 120.200 0.021 0.000 2.152 62 E HA -0.075 4.274 4.350 -0.002 0.000 0.192 62 E C 2.059 178.676 176.600 0.028 0.000 0.983 62 E CA 0.603 57.012 56.400 0.016 0.000 0.818 62 E CB 0.030 29.733 29.700 0.006 0.000 0.758 62 E HN 0.202 nan 8.360 nan 0.000 0.467 63 A N 1.495 124.340 122.820 0.041 0.000 1.898 63 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 63 A C 1.882 179.538 177.584 0.120 0.000 1.181 63 A CA 1.296 53.370 52.037 0.062 0.000 0.620 63 A CB -0.293 18.737 19.000 0.049 0.000 0.819 63 A HN 0.143 nan 8.150 nan 0.000 0.442 64 E N -0.519 119.755 120.200 0.124 0.000 2.208 64 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 64 E C 2.005 178.724 176.600 0.199 0.000 0.988 64 E CA 1.057 57.579 56.400 0.203 0.000 0.828 64 E CB -0.088 29.689 29.700 0.128 0.000 0.763 64 E HN 0.669 nan 8.360 nan 0.000 0.478 65 K N 1.236 121.705 120.400 0.115 0.000 2.062 65 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 65 K C 2.117 178.781 176.600 0.107 0.000 1.051 65 K CA 0.681 57.018 56.287 0.084 0.000 0.941 65 K CB 0.045 32.568 32.500 0.039 0.000 0.719 65 K HN 0.074 nan 8.250 nan 0.000 0.440 66 L N 0.249 121.526 121.223 0.091 0.000 2.083 66 L HA -0.146 4.192 4.340 -0.002 0.000 0.209 66 L C 2.410 179.451 176.870 0.285 0.000 1.083 66 L CA 1.262 56.138 54.840 0.060 0.000 0.752 66 L CB -0.426 41.554 42.059 -0.131 0.000 0.899 66 L HN 0.244 nan 8.230 nan 0.000 0.433 67 F N 1.043 121.098 119.950 0.174 0.000 2.134 67 F HA -0.257 4.269 4.527 -0.002 0.000 0.299 67 F C 2.221 178.217 175.800 0.328 0.000 1.097 67 F CA 1.569 59.742 58.000 0.288 0.000 1.264 67 F CB -0.047 39.110 39.000 0.262 0.000 1.001 67 F HN 0.159 nan 8.300 nan 0.000 0.479 68 N N 0.007 118.894 118.700 0.311 0.000 2.069 68 N HA -0.267 4.472 4.740 -0.002 0.000 0.191 68 N C 1.629 177.243 175.510 0.173 0.000 1.031 68 N CA 1.796 54.969 53.050 0.205 0.000 0.852 68 N CB -0.229 38.316 38.487 0.097 0.000 1.018 68 N HN 0.460 nan 8.380 nan 0.000 0.423 69 Q N 0.383 120.281 119.800 0.163 0.000 2.124 69 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 69 Q C 1.077 177.170 176.000 0.155 0.000 0.977 69 Q CA 1.099 56.981 55.803 0.131 0.000 0.850 69 Q CB 0.040 28.842 28.738 0.107 0.000 0.901 69 Q HN 0.415 nan 8.270 nan 0.000 0.429 70 D N 0.076 120.624 120.400 0.247 0.000 2.117 70 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 70 D C 2.003 178.460 176.300 0.262 0.000 0.982 70 D CA 0.889 55.047 54.000 0.263 0.000 0.828 70 D CB -0.142 40.868 40.800 0.351 0.000 0.967 70 D HN 0.056 nan 8.370 nan 0.000 0.464 71 V N 1.020 121.059 119.914 0.207 0.000 2.307 71 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 71 V C 2.130 178.221 176.094 -0.004 0.000 1.045 71 V CA 1.775 64.071 62.300 -0.008 0.000 1.024 71 V CB -0.490 31.023 31.823 -0.516 0.000 0.651 71 V HN 0.076 nan 8.190 nan 0.000 0.449 72 D N 0.339 120.759 120.400 0.034 0.000 2.116 72 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 72 D C 2.110 178.420 176.300 0.017 0.000 0.998 72 D CA 1.752 55.771 54.000 0.031 0.000 0.836 72 D CB -0.168 40.664 40.800 0.054 0.000 0.951 72 D HN 0.383 nan 8.370 nan 0.000 0.449 73 A N 0.242 123.082 122.820 0.034 0.000 1.933 73 A HA 0.043 4.362 4.320 -0.002 0.000 0.218 73 A C 2.333 179.915 177.584 -0.003 0.000 1.175 73 A CA 2.110 54.155 52.037 0.014 0.000 0.628 73 A CB -1.018 17.994 19.000 0.020 0.000 0.814 73 A HN 0.334 nan 8.150 nan 0.000 0.444 74 A N -0.411 122.422 122.820 0.023 0.000 1.858 74 A HA -0.039 4.279 4.320 -0.002 0.000 0.216 74 A C 2.235 179.795 177.584 -0.040 0.000 1.190 74 A CA 1.888 53.935 52.037 0.017 0.000 0.617 74 A CB -1.113 17.952 19.000 0.108 0.000 0.827 74 A HN 0.413 nan 8.150 nan 0.000 0.443 75 V N 0.020 119.899 119.914 -0.059 0.000 2.287 75 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 75 V C 2.659 178.659 176.094 -0.157 0.000 1.053 75 V CA 2.444 64.664 62.300 -0.133 0.000 1.027 75 V CB -0.855 30.910 31.823 -0.098 0.000 0.646 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 R N -0.089 120.357 120.500 -0.089 0.000 2.120 76 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 76 R C 2.424 178.679 176.300 -0.076 0.000 1.123 76 R CA 1.333 57.389 56.100 -0.074 0.000 0.975 76 R CB -0.703 29.574 30.300 -0.040 0.000 0.866 76 R HN 0.619 nan 8.270 nan 0.000 0.446 77 G N 0.884 109.641 108.800 -0.070 0.000 2.402 77 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 77 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 77 G C 1.425 176.276 174.900 -0.082 0.000 1.162 77 G CA 0.346 45.408 45.100 -0.063 0.000 0.777 77 G HN 0.143 nan 8.290 nan 0.000 0.539 78 I N 0.545 121.042 120.570 -0.122 0.000 2.163 78 I HA -0.175 3.994 4.170 -0.002 0.000 0.243 78 I C 2.644 178.663 176.117 -0.162 0.000 1.085 78 I CA 0.913 62.118 61.300 -0.157 0.000 1.347 78 I CB -0.164 37.658 38.000 -0.297 0.000 1.044 78 I HN 0.128 nan 8.210 nan 0.000 0.408 79 L N -0.167 120.940 121.223 -0.194 0.000 2.201 79 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 79 L C 2.420 179.246 176.870 -0.073 0.000 1.105 79 L CA 1.113 55.867 54.840 -0.143 0.000 0.775 79 L CB -0.492 41.483 42.059 -0.139 0.000 0.913 79 L HN 0.187 nan 8.230 nan 0.000 0.440 80 R N -0.708 119.754 120.500 -0.063 0.000 2.280 80 R HA 0.070 4.409 4.340 -0.002 0.000 0.195 80 R C 0.603 176.884 176.300 -0.030 0.000 0.935 80 R CA -0.111 55.965 56.100 -0.039 0.000 1.033 80 R CB 0.131 30.410 30.300 -0.035 0.000 0.964 80 R HN 0.218 nan 8.270 nan 0.000 0.489 81 N N 0.447 119.126 118.700 -0.035 0.000 2.419 81 N HA 0.120 4.859 4.740 -0.002 0.000 0.277 81 N C 0.410 175.913 175.510 -0.012 0.000 1.006 81 N CA 0.070 53.106 53.050 -0.022 0.000 0.923 81 N CB 1.789 40.261 38.487 -0.024 0.000 1.140 81 N HN -0.009 nan 8.380 nan 0.000 0.488 82 A N 4.963 127.780 122.820 -0.005 0.000 1.859 82 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 82 A C 1.975 179.564 177.584 0.008 0.000 1.198 82 A CA 1.666 53.704 52.037 0.002 0.000 0.629 82 A CB -0.307 18.694 19.000 0.002 0.000 0.830 82 A HN 0.757 nan 8.150 nan 0.000 0.446 83 K N -0.322 120.082 120.400 0.008 0.000 2.057 83 K HA -0.028 4.291 4.320 -0.002 0.000 0.207 83 K C 1.845 178.458 176.600 0.023 0.000 1.049 83 K CA 1.498 57.793 56.287 0.014 0.000 0.931 83 K CB -0.390 32.118 32.500 0.014 0.000 0.714 83 K HN 0.527 nan 8.250 nan 0.000 0.440 84 L N 0.433 121.667 121.223 0.019 0.000 2.095 84 L HA -0.082 4.257 4.340 -0.002 0.000 0.204 84 L C 2.474 179.383 176.870 0.066 0.000 1.080 84 L CA 1.028 55.888 54.840 0.033 0.000 0.759 84 L CB -0.392 41.671 42.059 0.006 0.000 0.914 84 L HN 0.110 nan 8.230 nan 0.000 0.439 85 K N -0.146 120.277 120.400 0.038 0.000 2.103 85 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 85 K C 2.237 178.902 176.600 0.108 0.000 1.048 85 K CA 1.715 58.038 56.287 0.060 0.000 0.930 85 K CB -0.174 32.338 32.500 0.019 0.000 0.716 85 K HN 0.357 nan 8.250 nan 0.000 0.444 86 C N 0.031 119.374 119.300 0.073 0.000 2.446 86 C HA -0.067 4.392 4.460 -0.002 0.000 0.277 86 C C 2.594 177.632 174.990 0.081 0.000 1.275 86 C CA 0.584 59.641 59.018 0.065 0.000 1.727 86 C CB -0.473 27.290 27.740 0.038 0.000 2.010 86 C HN 0.311 nan 8.230 nan 0.000 0.486 87 V N -0.723 119.245 119.914 0.090 0.000 2.358 87 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 87 V C 2.002 178.180 176.094 0.140 0.000 1.047 87 V CA 2.080 64.436 62.300 0.093 0.000 1.035 87 V CB -1.099 30.769 31.823 0.075 0.000 0.658 87 V HN 0.573 nan 8.190 nan 0.000 0.452 88 Y N 1.645 121.973 120.300 0.046 0.000 2.081 88 Y HA -0.311 4.237 4.550 -0.003 0.000 0.280 88 Y C 2.469 178.398 175.900 0.049 0.000 1.163 88 Y CA 2.274 60.406 58.100 0.052 0.000 1.135 88 Y CB -0.287 38.194 38.460 0.035 0.000 0.970 88 Y HN 0.288 nan 8.280 nan 0.000 0.498 89 D N -0.848 119.686 120.400 0.224 0.000 2.221 89 D HA -0.165 4.474 4.640 -0.002 0.000 0.204 89 D C 2.339 178.663 176.300 0.041 0.000 0.982 89 D CA 1.583 55.656 54.000 0.122 0.000 0.857 89 D CB -0.443 40.430 40.800 0.121 0.000 0.934 89 D HN 0.488 nan 8.370 nan 0.000 0.475 90 S N -0.679 115.049 115.700 0.046 0.000 2.496 90 S HA 0.030 4.499 4.470 -0.002 0.000 0.224 90 S C 1.010 175.639 174.600 0.047 0.000 0.996 90 S CA -0.136 58.088 58.200 0.041 0.000 0.927 90 S CB -0.067 63.159 63.200 0.044 0.000 0.774 90 S HN 0.079 nan 8.310 nan 0.000 0.524 91 L N 2.806 124.032 121.223 0.005 0.000 2.416 91 L HA 0.399 4.738 4.340 -0.002 0.000 0.262 91 L C 0.605 177.434 176.870 -0.068 0.000 1.093 91 L CA -0.993 53.856 54.840 0.016 0.000 0.801 91 L CB 0.539 42.584 42.059 -0.023 0.000 1.191 91 L HN 0.364 nan 8.230 nan 0.000 0.459 92 D N 0.830 121.196 120.400 -0.057 0.000 2.398 92 D HA 0.079 4.718 4.640 -0.002 0.000 0.247 92 D C 0.749 176.950 176.300 -0.164 0.000 1.227 92 D CA -0.116 53.824 54.000 -0.100 0.000 0.980 92 D CB 1.342 42.084 40.800 -0.098 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.479 123.217 122.820 -0.136 0.000 1.933 93 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 93 A C 2.371 179.848 177.584 -0.178 0.000 1.175 93 A CA 1.393 53.355 52.037 -0.126 0.000 0.628 93 A CB -0.834 18.140 19.000 -0.043 0.000 0.814 93 A HN 0.428 nan 8.150 nan 0.000 0.444 94 V N -0.106 119.641 119.914 -0.278 0.000 2.323 94 V HA -0.219 3.900 4.120 -0.002 0.000 0.244 94 V C 2.572 178.346 176.094 -0.533 0.000 1.041 94 V CA 2.087 64.061 62.300 -0.542 0.000 1.025 94 V CB -0.790 30.571 31.823 -0.771 0.000 0.656 94 V HN 0.520 nan 8.190 nan 0.000 0.451 95 R N -0.308 119.956 120.500 -0.393 0.000 2.148 95 R HA -0.088 4.251 4.340 -0.002 0.000 0.227 95 R C 2.500 178.679 176.300 -0.202 0.000 1.103 95 R CA 1.054 56.974 56.100 -0.301 0.000 0.983 95 R CB -0.319 29.893 30.300 -0.145 0.000 0.874 95 R HN 0.445 nan 8.270 nan 0.000 0.451 96 R N 0.035 120.400 120.500 -0.225 0.000 2.091 96 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 96 R C 2.361 178.616 176.300 -0.075 0.000 1.136 96 R CA 1.633 57.588 56.100 -0.242 0.000 0.959 96 R CB -0.421 29.605 30.300 -0.457 0.000 0.856 96 R HN 0.264 nan 8.270 nan 0.000 0.437 97 C N -0.239 118.980 119.300 -0.136 0.000 2.413 97 C HA -0.137 4.322 4.460 -0.002 0.000 0.276 97 C C 2.868 177.766 174.990 -0.154 0.000 1.248 97 C CA 0.865 59.833 59.018 -0.085 0.000 1.742 97 C CB -0.992 26.751 27.740 0.005 0.000 2.017 97 C HN 0.614 nan 8.230 nan 0.000 0.481 98 A N -0.330 122.276 122.820 -0.358 0.000 1.930 98 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 98 A C 2.020 179.426 177.584 -0.296 0.000 1.175 98 A CA 1.509 53.205 52.037 -0.568 0.000 0.627 98 A CB -0.503 17.624 19.000 -1.456 0.000 0.815 98 A HN 0.516 nan 8.150 nan 0.000 0.443 99 L N -0.306 120.904 121.223 -0.022 0.000 2.131 99 L HA 0.050 4.389 4.340 -0.002 0.000 0.206 99 L C 2.132 179.072 176.870 0.117 0.000 1.087 99 L CA 1.339 56.315 54.840 0.227 0.000 0.767 99 L CB -0.311 41.950 42.059 0.337 0.000 0.917 99 L HN 0.406 nan 8.230 nan 0.000 0.441 100 I N -0.232 120.398 120.570 0.101 0.000 2.286 100 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 100 I C 2.325 178.481 176.117 0.066 0.000 1.115 100 I CA 1.215 62.560 61.300 0.075 0.000 1.392 100 I CB -0.560 37.470 38.000 0.050 0.000 1.065 100 I HN 0.430 nan 8.210 nan 0.000 0.418 101 N N 1.426 120.144 118.700 0.029 0.000 2.084 101 N HA -0.187 4.552 4.740 -0.002 0.000 0.190 101 N C 1.962 177.544 175.510 0.121 0.000 1.030 101 N CA 1.746 54.834 53.050 0.063 0.000 0.849 101 N CB -0.100 38.412 38.487 0.042 0.000 1.012 101 N HN 0.271 nan 8.380 nan 0.000 0.423 102 M N 0.021 119.638 119.600 0.029 0.000 2.108 102 M HA -0.140 4.338 4.480 -0.002 0.000 0.261 102 M C 2.218 178.468 176.300 -0.084 0.000 1.066 102 M CA 1.145 56.372 55.300 -0.121 0.000 1.107 102 M CB -0.210 32.210 32.600 -0.300 0.000 1.356 102 M HN -0.042 nan 8.290 nan 0.000 0.406 103 V N -0.126 119.779 119.914 -0.014 0.000 2.343 103 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 103 V C 2.110 178.237 176.094 0.054 0.000 1.051 103 V CA 1.876 64.173 62.300 -0.005 0.000 1.036 103 V CB -0.804 31.019 31.823 -0.001 0.000 0.654 103 V HN 0.367 nan 8.190 nan 0.000 0.451 104 F N 0.542 120.481 119.950 -0.019 0.000 2.095 104 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 104 F C 2.598 178.418 175.800 0.034 0.000 1.104 104 F CA 2.413 60.424 58.000 0.019 0.000 1.232 104 F CB -0.176 38.853 39.000 0.050 0.000 0.987 104 F HN 0.107 nan 8.300 nan 0.000 0.475 105 Q N -0.057 119.896 119.800 0.254 0.000 2.049 105 Q HA -0.182 4.157 4.340 -0.002 0.000 0.198 105 Q C 2.057 178.092 176.000 0.059 0.000 0.971 105 Q CA 1.955 57.872 55.803 0.189 0.000 0.833 105 Q CB -0.095 28.794 28.738 0.252 0.000 0.896 105 Q HN 0.629 nan 8.270 nan 0.000 0.434 106 M N -2.294 117.301 119.600 -0.009 0.000 2.333 106 M HA 0.358 4.836 4.480 -0.002 0.000 0.257 106 M C 0.441 176.713 176.300 -0.046 0.000 1.078 106 M CA 0.657 55.938 55.300 -0.031 0.000 1.005 106 M CB 1.166 33.718 32.600 -0.080 0.000 1.444 106 M HN 0.110 nan 8.290 nan 0.000 0.496 107 G N 1.714 110.476 108.800 -0.063 0.000 2.755 107 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.686 107 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.686 107 G C -0.106 174.759 174.900 -0.057 0.000 1.427 107 G CA 0.008 45.070 45.100 -0.064 0.000 0.873 107 G HN 0.517 nan 8.290 nan 0.000 0.580 108 E N -0.324 119.847 120.200 -0.049 0.000 2.070 108 E HA -0.178 4.171 4.350 -0.002 0.000 0.197 108 E C 2.766 179.350 176.600 -0.027 0.000 1.004 108 E CA 2.084 58.459 56.400 -0.040 0.000 0.805 108 E CB -0.155 29.524 29.700 -0.034 0.000 0.744 108 E HN 0.635 nan 8.360 nan 0.000 0.451 109 T N -0.189 114.355 114.554 -0.017 0.000 2.674 109 T HA -0.150 4.199 4.350 -0.002 0.000 0.265 109 T C 1.786 176.502 174.700 0.026 0.000 1.039 109 T CA 1.304 63.406 62.100 0.003 0.000 1.150 109 T CB -0.699 68.170 68.868 0.002 0.000 0.864 109 T HN 0.382 nan 8.240 nan 0.000 0.427 110 G N 1.085 109.897 108.800 0.020 0.000 2.491 110 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 110 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 110 G C 1.706 176.646 174.900 0.067 0.000 1.180 110 G CA 1.161 46.298 45.100 0.062 0.000 0.774 110 G HN 0.451 nan 8.290 nan 0.000 0.562 111 V N 1.483 121.347 119.914 -0.083 0.000 2.427 111 V HA -0.046 4.073 4.120 -0.002 0.000 0.248 111 V C 3.269 179.351 176.094 -0.020 0.000 1.051 111 V CA 1.751 63.923 62.300 -0.214 0.000 1.048 111 V CB -0.769 30.894 31.823 -0.265 0.000 0.666 111 V HN 0.475 nan 8.190 nan 0.000 0.456 112 A N 0.675 123.505 122.820 0.017 0.000 2.125 112 A HA -0.040 4.279 4.320 -0.002 0.000 0.219 112 A C 2.236 179.880 177.584 0.100 0.000 1.156 112 A CA 1.520 53.584 52.037 0.046 0.000 0.671 112 A CB -0.833 18.181 19.000 0.023 0.000 0.794 112 A HN 0.554 nan 8.150 nan 0.000 0.459 113 G N -1.944 106.954 108.800 0.164 0.000 2.744 113 G HA2 0.079 4.038 3.960 -0.002 0.000 0.211 113 G HA3 0.079 4.038 3.960 -0.002 0.000 0.211 113 G C 0.537 175.554 174.900 0.194 0.000 1.143 113 G CA -0.073 45.121 45.100 0.158 0.000 0.788 113 G HN 0.481 nan 8.290 nan 0.000 0.534 114 F N 2.017 121.948 119.950 -0.031 0.000 2.833 114 F HA 0.149 4.675 4.527 -0.003 0.000 0.327 114 F C 2.033 177.812 175.800 -0.034 0.000 1.184 114 F CA -0.615 57.367 58.000 -0.031 0.000 1.328 114 F CB -0.062 38.905 39.000 -0.056 0.000 1.440 114 F HN -0.034 nan 8.300 nan 0.000 0.569 115 T N -0.206 114.402 114.554 0.091 0.000 2.594 115 T HA -0.304 4.045 4.350 -0.002 0.000 0.266 115 T C 1.965 176.678 174.700 0.023 0.000 1.070 115 T CA 1.914 64.039 62.100 0.041 0.000 1.166 115 T CB -0.139 68.735 68.868 0.011 0.000 0.862 115 T HN 0.421 nan 8.240 nan 0.000 0.436 116 N N 0.769 119.473 118.700 0.006 0.000 2.188 116 N HA -0.017 4.722 4.740 -0.002 0.000 0.184 116 N C 2.203 177.712 175.510 -0.002 0.000 1.018 116 N CA 1.112 54.157 53.050 -0.008 0.000 0.858 116 N CB -0.392 38.081 38.487 -0.024 0.000 0.989 116 N HN 0.346 nan 8.380 nan 0.000 0.426 117 S N 1.563 117.282 115.700 0.033 0.000 2.368 117 S HA 0.065 4.534 4.470 -0.002 0.000 0.224 117 S C 2.207 176.789 174.600 -0.030 0.000 1.029 117 S CA 0.444 58.658 58.200 0.024 0.000 0.988 117 S CB -0.253 63.009 63.200 0.103 0.000 0.838 117 S HN 0.227 nan 8.310 nan 0.000 0.462 118 L N 1.102 122.322 121.223 -0.005 0.000 2.042 118 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 118 L C 2.953 179.798 176.870 -0.042 0.000 1.076 118 L CA 1.257 56.078 54.840 -0.030 0.000 0.749 118 L CB -0.493 41.570 42.059 0.007 0.000 0.893 118 L HN 0.243 nan 8.230 nan 0.000 0.432 119 R N 0.159 120.638 120.500 -0.035 0.000 2.073 119 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 119 R C 2.251 178.504 176.300 -0.078 0.000 1.134 119 R CA 1.672 57.745 56.100 -0.046 0.000 0.952 119 R CB -0.285 29.994 30.300 -0.034 0.000 0.850 119 R HN 0.352 nan 8.270 nan 0.000 0.433 120 M N 0.281 119.832 119.600 -0.082 0.000 2.175 120 M HA -0.154 4.325 4.480 -0.002 0.000 0.264 120 M C 2.275 178.466 176.300 -0.181 0.000 1.063 120 M CA 1.431 56.658 55.300 -0.121 0.000 1.119 120 M CB -0.155 32.393 32.600 -0.086 0.000 1.377 120 M HN 0.095 nan 8.290 nan 0.000 0.415 121 L N -0.643 120.500 121.223 -0.135 0.000 2.093 121 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 121 L C 2.597 179.380 176.870 -0.144 0.000 1.085 121 L CA 1.194 55.970 54.840 -0.106 0.000 0.755 121 L CB -0.650 41.362 42.059 -0.077 0.000 0.904 121 L HN 0.375 nan 8.230 nan 0.000 0.435 122 Q N -0.115 119.623 119.800 -0.102 0.000 2.124 122 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 122 Q C 2.041 177.950 176.000 -0.152 0.000 0.977 122 Q CA 1.484 57.238 55.803 -0.082 0.000 0.850 122 Q CB 0.023 28.731 28.738 -0.050 0.000 0.901 122 Q HN 0.573 nan 8.270 nan 0.000 0.429 123 Q N -0.097 119.579 119.800 -0.206 0.000 2.472 123 Q HA -0.022 4.317 4.340 -0.002 0.000 0.208 123 Q C -0.292 175.464 176.000 -0.406 0.000 0.958 123 Q CA 0.265 55.924 55.803 -0.239 0.000 0.932 123 Q CB 0.360 28.982 28.738 -0.194 0.000 1.007 123 Q HN 0.148 nan 8.270 nan 0.000 0.508 124 K N -0.008 119.971 120.400 -0.701 0.000 3.192 124 K HA -0.204 4.115 4.320 -0.002 0.000 0.278 124 K C -0.758 174.984 176.600 -1.431 0.000 1.164 124 K CA 0.529 55.917 56.287 -1.498 0.000 0.816 124 K CB -1.366 30.629 32.500 -0.842 0.000 1.256 124 K HN 0.270 nan 8.250 nan 0.000 0.497 125 R N 0.335 120.338 120.500 -0.828 0.000 3.570 125 R HA 0.099 4.438 4.340 -0.002 0.000 0.233 125 R C 0.794 176.956 176.300 -0.229 0.000 1.492 125 R CA -0.313 55.522 56.100 -0.442 0.000 1.504 125 R CB -0.232 29.921 30.300 -0.245 0.000 1.314 125 R HN 0.278 nan 8.270 nan 0.000 0.687 126 W N 0.703 122.001 121.300 -0.003 0.000 2.318 126 W HA -0.214 4.446 4.660 -0.000 0.000 0.313 126 W C 1.152 177.684 176.519 0.021 0.000 1.221 126 W CA 0.774 58.127 57.345 0.014 0.000 1.266 126 W CB -0.068 29.409 29.460 0.029 0.000 1.150 126 W HN 0.409 nan 8.180 nan 0.000 0.496 127 D N -0.092 120.445 120.400 0.228 0.000 2.117 127 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 127 D C 1.790 178.141 176.300 0.086 0.000 0.982 127 D CA 1.535 55.618 54.000 0.139 0.000 0.828 127 D CB -0.192 40.668 40.800 0.100 0.000 0.967 127 D HN 0.127 nan 8.370 nan 0.000 0.464 128 E N 0.501 120.729 120.200 0.047 0.000 2.072 128 E HA -0.061 4.287 4.350 -0.002 0.000 0.191 128 E C 2.001 178.617 176.600 0.028 0.000 0.985 128 E CA 1.075 57.485 56.400 0.017 0.000 0.801 128 E CB -0.250 29.438 29.700 -0.020 0.000 0.750 128 E HN 0.245 nan 8.360 nan 0.000 0.452 129 A N 1.036 123.881 122.820 0.042 0.000 1.972 129 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 129 A C 2.348 179.984 177.584 0.087 0.000 1.169 129 A CA 1.663 53.725 52.037 0.042 0.000 0.635 129 A CB -0.753 18.263 19.000 0.027 0.000 0.810 129 A HN 0.281 nan 8.150 nan 0.000 0.446 130 A N -0.634 122.263 122.820 0.128 0.000 1.933 130 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 130 A C 2.221 179.856 177.584 0.084 0.000 1.175 130 A CA 1.721 53.849 52.037 0.150 0.000 0.628 130 A CB -0.803 18.293 19.000 0.161 0.000 0.814 130 A HN 0.349 nan 8.150 nan 0.000 0.444 131 V N 0.963 120.905 119.914 0.046 0.000 2.307 131 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 131 V C 2.498 178.583 176.094 -0.015 0.000 1.045 131 V CA 2.090 64.388 62.300 -0.003 0.000 1.024 131 V CB -0.838 30.984 31.823 -0.001 0.000 0.651 131 V HN 0.743 nan 8.190 nan 0.000 0.449 132 N N 0.137 118.846 118.700 0.015 0.000 2.120 132 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 132 N C 1.897 177.446 175.510 0.066 0.000 1.024 132 N CA 1.378 54.438 53.050 0.017 0.000 0.852 132 N CB -0.062 38.436 38.487 0.019 0.000 1.003 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.735 122.051 121.223 0.154 0.000 2.131 133 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 133 L C 2.451 179.514 176.870 0.322 0.000 1.092 133 L CA 1.043 56.099 54.840 0.360 0.000 0.759 133 L CB -0.310 42.027 42.059 0.463 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.938 121.890 122.820 0.014 0.000 2.119 134 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 134 A C 1.417 178.804 177.584 -0.328 0.000 1.153 134 A CA 0.717 52.480 52.037 -0.456 0.000 0.692 134 A CB -0.158 18.373 19.000 -0.781 0.000 0.799 134 A HN 0.065 nan 8.150 nan 0.000 0.458 135 K N 1.696 122.032 120.400 -0.106 0.000 2.737 135 K HA 0.221 4.540 4.320 -0.002 0.000 0.251 135 K C -0.507 176.097 176.600 0.007 0.000 1.280 135 K CA 0.335 56.588 56.287 -0.057 0.000 1.219 135 K CB -0.294 32.175 32.500 -0.051 0.000 1.587 135 K HN 0.510 nan 8.250 nan 0.000 0.279 136 S N -1.945 113.816 115.700 0.101 0.000 2.570 136 S HA 0.375 4.844 4.470 -0.002 0.000 0.270 136 S C 0.668 175.407 174.600 0.231 0.000 1.149 136 S CA -1.162 57.132 58.200 0.156 0.000 0.837 136 S CB 1.717 65.128 63.200 0.352 0.000 1.124 136 S HN 0.336 nan 8.310 nan 0.000 0.465 137 R N -0.175 120.448 120.500 0.206 0.000 2.083 137 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 137 R C 1.923 178.401 176.300 0.297 0.000 1.137 137 R CA 2.209 58.434 56.100 0.208 0.000 0.951 137 R CB -0.551 29.850 30.300 0.169 0.000 0.851 137 R HN 0.808 nan 8.270 nan 0.000 0.434 138 W N 0.632 122.067 121.300 0.224 0.000 2.304 138 W HA -0.329 4.330 4.660 -0.000 0.000 0.315 138 W C 1.922 178.582 176.519 0.236 0.000 1.233 138 W CA 2.127 59.620 57.345 0.248 0.000 1.261 138 W CB -0.912 28.765 29.460 0.361 0.000 1.150 138 W HN 0.240 nan 8.180 nan 0.000 0.494 139 Y N 1.368 121.650 120.300 -0.030 0.000 2.200 139 Y HA -0.177 4.372 4.550 -0.002 0.000 0.290 139 Y C 2.217 178.022 175.900 -0.158 0.000 1.137 139 Y CA 2.652 60.576 58.100 -0.294 0.000 1.163 139 Y CB -0.946 37.448 38.460 -0.111 0.000 0.988 139 Y HN -0.001 nan 8.280 nan 0.000 0.518 140 N N -0.518 118.283 118.700 0.168 0.000 2.223 140 N HA -0.181 4.558 4.740 -0.002 0.000 0.185 140 N C 1.629 177.116 175.510 -0.038 0.000 1.016 140 N CA 1.259 54.348 53.050 0.065 0.000 0.863 140 N CB -0.113 38.447 38.487 0.123 0.000 0.983 140 N HN 0.271 nan 8.380 nan 0.000 0.429 141 Q N -0.486 119.304 119.800 -0.017 0.000 2.163 141 Q HA 0.089 4.428 4.340 -0.002 0.000 0.198 141 Q C 0.258 176.209 176.000 -0.080 0.000 0.954 141 Q CA 1.009 56.799 55.803 -0.021 0.000 0.851 141 Q CB 0.165 28.932 28.738 0.048 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -2.767 111.691 114.554 -0.160 0.000 3.542 142 T HA 0.315 4.664 4.350 -0.002 0.000 0.276 142 T C -2.335 172.136 174.700 -0.382 0.000 1.412 142 T CA -1.533 60.446 62.100 -0.202 0.000 1.664 142 T CB 1.210 70.013 68.868 -0.108 0.000 0.863 142 T HN -0.057 nan 8.240 nan 0.000 0.661 143 P HA -0.130 nan 4.420 nan 0.000 0.215 143 P C 1.132 178.134 177.300 -0.497 0.000 1.153 143 P CA 1.241 63.921 63.100 -0.700 0.000 0.853 143 P CB 0.092 31.414 31.700 -0.630 0.000 0.788 144 N N -0.647 117.872 118.700 -0.301 0.000 2.171 144 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 144 N C 2.116 177.515 175.510 -0.185 0.000 1.021 144 N CA 0.516 53.439 53.050 -0.212 0.000 0.854 144 N CB -0.320 38.078 38.487 -0.150 0.000 0.994 144 N HN 0.069 nan 8.380 nan 0.000 0.426 145 R N 1.331 121.737 120.500 -0.157 0.000 2.070 145 R HA -0.081 4.258 4.340 -0.002 0.000 0.233 145 R C 2.199 178.439 176.300 -0.100 0.000 1.137 145 R CA 1.519 57.575 56.100 -0.074 0.000 0.945 145 R CB -0.315 29.995 30.300 0.017 0.000 0.845 145 R HN 0.153 nan 8.270 nan 0.000 0.430 146 A N 2.324 124.923 122.820 -0.368 0.000 1.917 146 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 146 A C 2.092 179.553 177.584 -0.205 0.000 1.182 146 A CA 2.051 53.675 52.037 -0.688 0.000 0.633 146 A CB -0.696 17.455 19.000 -1.415 0.000 0.819 146 A HN 0.614 nan 8.150 nan 0.000 0.448 147 K N -0.626 119.676 120.400 -0.163 0.000 2.211 147 K HA -0.094 4.225 4.320 -0.002 0.000 0.203 147 K C 1.985 178.593 176.600 0.012 0.000 1.050 147 K CA 1.154 57.444 56.287 0.005 0.000 0.945 147 K CB -0.264 32.242 32.500 0.010 0.000 0.732 147 K HN 0.429 nan 8.250 nan 0.000 0.451 148 R N 0.808 121.279 120.500 -0.049 0.000 2.066 148 R HA -0.046 4.293 4.340 -0.002 0.000 0.232 148 R C 2.400 178.763 176.300 0.105 0.000 1.131 148 R CA 1.454 57.502 56.100 -0.087 0.000 0.955 148 R CB -0.370 29.721 30.300 -0.349 0.000 0.851 148 R HN 0.040 nan 8.270 nan 0.000 0.432 149 V N 1.344 121.375 119.914 0.195 0.000 2.358 149 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 149 V C 2.264 178.485 176.094 0.213 0.000 1.047 149 V CA 1.618 64.058 62.300 0.232 0.000 1.035 149 V CB -0.369 31.705 31.823 0.418 0.000 0.658 149 V HN 0.267 nan 8.190 nan 0.000 0.452 150 I N 0.024 120.795 120.570 0.335 0.000 2.226 150 I HA -0.254 3.914 4.170 -0.002 0.000 0.245 150 I C 2.557 178.817 176.117 0.238 0.000 1.100 150 I CA 1.882 63.411 61.300 0.383 0.000 1.374 150 I CB -0.594 37.612 38.000 0.343 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.019 114.618 114.554 0.138 0.000 2.788 151 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 151 T C 1.864 176.579 174.700 0.025 0.000 1.044 151 T CA 1.947 64.093 62.100 0.078 0.000 1.139 151 T CB -0.303 68.592 68.868 0.046 0.000 0.867 151 T HN 0.398 nan 8.240 nan 0.000 0.454 152 T N 1.285 115.836 114.554 -0.005 0.000 2.746 152 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 152 T C 1.565 176.122 174.700 -0.238 0.000 1.039 152 T CA 1.079 63.077 62.100 -0.170 0.000 1.142 152 T CB -0.472 68.259 68.868 -0.230 0.000 0.866 152 T HN 0.421 nan 8.240 nan 0.000 0.444 153 F N 0.662 120.562 119.950 -0.084 0.000 2.234 153 F HA 0.105 4.632 4.527 -0.001 0.000 0.296 153 F C 2.811 178.499 175.800 -0.187 0.000 1.089 153 F CA 0.404 58.328 58.000 -0.127 0.000 1.343 153 F CB -0.015 39.018 39.000 0.056 0.000 1.040 153 F HN -0.069 nan 8.300 nan 0.000 0.498 154 R N 0.227 120.812 120.500 0.141 0.000 2.066 154 R HA -0.152 4.187 4.340 -0.002 0.000 0.232 154 R C 2.245 178.486 176.300 -0.098 0.000 1.131 154 R CA 2.094 58.244 56.100 0.084 0.000 0.955 154 R CB -0.477 29.896 30.300 0.121 0.000 0.851 154 R HN 0.339 nan 8.270 nan 0.000 0.432 155 T N -4.408 110.062 114.554 -0.139 0.000 3.044 155 T HA 0.158 4.506 4.350 -0.002 0.000 0.255 155 T C 1.355 175.879 174.700 -0.293 0.000 1.073 155 T CA 0.734 62.728 62.100 -0.176 0.000 1.125 155 T CB 0.512 69.322 68.868 -0.097 0.000 0.908 155 T HN 0.404 nan 8.240 nan 0.000 0.480 156 G N 1.652 110.226 108.800 -0.377 0.000 2.148 156 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.254 156 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.254 156 G C 0.261 174.945 174.900 -0.360 0.000 0.981 156 G CA 0.792 45.639 45.100 -0.422 0.000 0.670 156 G HN 1.260 nan 8.290 nan 0.000 0.528 157 T N -4.530 109.842 114.554 -0.303 0.000 2.888 157 T HA 0.581 4.930 4.350 -0.002 0.000 0.288 157 T C 0.313 174.881 174.700 -0.220 0.000 1.063 157 T CA -0.510 61.451 62.100 -0.231 0.000 1.010 157 T CB 1.420 70.243 68.868 -0.075 0.000 1.214 157 T HN 0.287 nan 8.240 nan 0.000 0.533 158 W N 0.330 121.630 121.300 0.001 0.000 3.325 158 W HA 0.243 4.902 4.660 -0.001 0.000 0.370 158 W C 0.804 177.384 176.519 0.101 0.000 1.169 158 W CA -0.563 56.814 57.345 0.053 0.000 1.874 158 W CB 0.066 29.538 29.460 0.020 0.000 1.076 158 W HN 0.736 nan 8.180 nan 0.000 0.684 159 D N 0.781 121.319 120.400 0.229 0.000 2.158 159 D HA -0.226 4.413 4.640 -0.002 0.000 0.197 159 D C 2.215 178.591 176.300 0.126 0.000 0.995 159 D CA 1.720 55.810 54.000 0.150 0.000 0.846 159 D CB -0.580 40.264 40.800 0.074 0.000 0.941 159 D HN 0.204 nan 8.370 nan 0.000 0.456 160 A N -0.489 122.405 122.820 0.122 0.000 2.067 160 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 160 A C 1.412 178.884 177.584 -0.186 0.000 1.158 160 A CA 0.827 52.840 52.037 -0.041 0.000 0.661 160 A CB -0.595 18.349 19.000 -0.093 0.000 0.801 160 A HN 0.290 nan 8.150 nan 0.000 0.452 161 Y N -1.593 118.777 120.300 0.117 0.000 2.458 161 Y HA 0.163 4.711 4.550 -0.002 0.000 0.256 161 Y C 2.048 177.974 175.900 0.044 0.000 1.159 161 Y CA 0.329 58.482 58.100 0.089 0.000 1.261 161 Y CB 0.441 38.983 38.460 0.136 0.000 1.119 161 Y HN 0.048 nan 8.280 nan 0.000 0.524 162 K N 0.751 121.237 120.400 0.144 0.000 2.062 162 K HA -0.069 4.250 4.320 -0.002 0.000 0.205 162 K C 1.542 178.166 176.600 0.039 0.000 1.051 162 K CA 1.035 57.373 56.287 0.085 0.000 0.941 162 K CB -0.390 32.155 32.500 0.075 0.000 0.719 162 K HN 0.249 nan 8.250 nan 0.000 0.440 163 N N 0.487 119.198 118.700 0.019 0.000 2.013 163 N HA -0.158 4.580 4.740 -0.002 0.000 0.195 163 N C 0.647 176.153 175.510 -0.007 0.000 1.051 163 N CA 0.841 53.888 53.050 -0.005 0.000 0.851 163 N CB -0.500 37.971 38.487 -0.027 0.000 1.044 163 N HN 0.000 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.212 121.223 -0.018 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 164 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502