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 1qll_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS YGAYGcNcGV LGRGKPKDAT DRccYVHKcc DATA SEQUENCE YKKLTGcNPK KDRYSYSWKD KTIVcGENNP cLKELcEcDK AVAIcLRENL DATA SEQUENCE GTYNKKYRYH LKPFcKKADK c 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.237 58.200 0.061 0.000 1.107 1 S CB 0.000 63.259 63.200 0.098 0.000 0.593 2 L N -0.051 121.134 121.223 -0.062 0.000 2.137 2 L HA -0.138 4.200 4.340 -0.003 0.000 0.213 2 L C 2.151 178.905 176.870 -0.193 0.000 1.085 2 L CA 1.936 56.687 54.840 -0.148 0.000 0.760 2 L CB -0.836 41.043 42.059 -0.301 0.000 0.893 2 L HN 0.648 nan 8.230 nan 0.000 0.434 3 F N 0.076 120.025 119.950 -0.002 0.000 2.146 3 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 3 F C 2.503 178.297 175.800 -0.010 0.000 1.096 3 F CA 1.258 59.251 58.000 -0.012 0.000 1.275 3 F CB -0.467 38.514 39.000 -0.031 0.000 1.008 3 F HN -0.010 nan 8.300 nan 0.000 0.480 4 E N 0.193 120.463 120.200 0.115 0.000 2.047 4 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 4 E C 2.057 178.701 176.600 0.074 0.000 0.987 4 E CA 0.805 57.248 56.400 0.072 0.000 0.799 4 E CB -0.660 28.850 29.700 -0.317 0.000 0.752 4 E HN 0.207 nan 8.360 nan 0.000 0.449 5 L N 0.565 121.832 121.223 0.075 0.000 1.990 5 L HA -0.114 4.224 4.340 -0.003 0.000 0.213 5 L C 2.103 178.975 176.870 0.003 0.000 1.072 5 L CA 2.520 57.394 54.840 0.056 0.000 0.755 5 L CB -1.140 40.981 42.059 0.103 0.000 0.889 5 L HN 0.196 nan 8.230 nan 0.000 0.432 6 G N -0.997 107.813 108.800 0.016 0.000 2.418 6 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.217 6 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.217 6 G C 1.720 176.629 174.900 0.016 0.000 1.158 6 G CA 0.849 45.957 45.100 0.013 0.000 0.771 6 G HN 0.455 nan 8.290 nan 0.000 0.545 7 K N -0.297 120.136 120.400 0.054 0.000 2.032 7 K HA -0.056 4.262 4.320 -0.003 0.000 0.209 7 K C 2.643 179.240 176.600 -0.004 0.000 1.048 7 K CA 1.369 57.687 56.287 0.051 0.000 0.927 7 K CB -0.261 32.327 32.500 0.146 0.000 0.712 7 K HN 0.298 nan 8.250 nan 0.000 0.441 8 M N 0.481 120.076 119.600 -0.007 0.000 2.106 8 M HA -0.217 4.262 4.480 -0.003 0.000 0.259 8 M C 2.169 178.400 176.300 -0.116 0.000 1.068 8 M CA 1.634 56.875 55.300 -0.099 0.000 1.100 8 M CB -0.295 32.194 32.600 -0.185 0.000 1.351 8 M HN 0.204 nan 8.290 nan 0.000 0.404 9 I N -0.186 120.321 120.570 -0.104 0.000 2.226 9 I HA -0.310 3.858 4.170 -0.003 0.000 0.245 9 I C 2.393 178.462 176.117 -0.080 0.000 1.100 9 I CA 1.076 62.307 61.300 -0.115 0.000 1.374 9 I CB -0.338 37.588 38.000 -0.124 0.000 1.057 9 I HN 0.336 nan 8.210 nan 0.000 0.413 10 L N 0.397 121.577 121.223 -0.071 0.000 2.017 10 L HA -0.284 4.055 4.340 -0.003 0.000 0.208 10 L C 2.664 179.436 176.870 -0.163 0.000 1.073 10 L CA 1.725 56.516 54.840 -0.082 0.000 0.745 10 L CB -0.271 41.741 42.059 -0.078 0.000 0.894 10 L HN 0.346 nan 8.230 nan 0.000 0.432 11 Q N -0.662 118.965 119.800 -0.289 0.000 2.050 11 Q HA -0.226 4.112 4.340 -0.003 0.000 0.202 11 Q C 2.114 177.916 176.000 -0.330 0.000 0.980 11 Q CA 1.562 57.015 55.803 -0.583 0.000 0.840 11 Q CB -0.032 27.980 28.738 -1.211 0.000 0.898 11 Q HN 0.461 nan 8.270 nan 0.000 0.424 12 E N -0.133 119.978 120.200 -0.149 0.000 2.028 12 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 12 E C 2.240 178.850 176.600 0.017 0.000 0.988 12 E CA 1.921 58.341 56.400 0.033 0.000 0.799 12 E CB -0.240 29.473 29.700 0.021 0.000 0.755 12 E HN 0.504 nan 8.360 nan 0.000 0.447 13 T N -3.061 111.480 114.554 -0.020 0.000 3.043 13 T HA 0.152 4.501 4.350 -0.003 0.000 0.263 13 T C 1.598 176.293 174.700 -0.009 0.000 1.094 13 T CA 1.180 63.279 62.100 -0.002 0.000 1.127 13 T CB 0.182 69.066 68.868 0.028 0.000 0.905 13 T HN 0.285 nan 8.240 nan 0.000 0.490 14 G N 1.391 110.175 108.800 -0.027 0.000 2.184 14 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.264 14 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.264 14 G C 0.029 174.908 174.900 -0.035 0.000 0.975 14 G CA 0.288 45.370 45.100 -0.031 0.000 0.642 14 G HN 0.641 nan 8.290 nan 0.000 0.536 15 K N 0.336 120.720 120.400 -0.025 0.000 2.156 15 K HA 0.335 4.653 4.320 -0.003 0.000 0.250 15 K C -0.105 176.487 176.600 -0.014 0.000 0.955 15 K CA -1.082 55.179 56.287 -0.043 0.000 0.855 15 K CB 1.063 33.516 32.500 -0.079 0.000 1.101 15 K HN 0.140 nan 8.250 nan 0.000 0.434 16 N N 4.114 122.796 118.700 -0.030 0.000 2.427 16 N HA -0.003 4.735 4.740 -0.003 0.000 0.269 16 N C -1.621 173.902 175.510 0.021 0.000 1.235 16 N CA -1.246 51.802 53.050 -0.003 0.000 0.934 16 N CB 0.751 39.233 38.487 -0.008 0.000 1.121 16 N HN 0.230 nan 8.380 nan 0.000 0.480 17 P HA -0.096 nan 4.420 nan 0.000 0.217 17 P C 0.893 178.273 177.300 0.133 0.000 1.151 17 P CA 1.038 64.234 63.100 0.160 0.000 0.828 17 P CB 0.138 31.903 31.700 0.109 0.000 0.788 18 A N 0.902 123.770 122.820 0.080 0.000 1.877 18 A HA -0.196 4.123 4.320 -0.003 0.000 0.216 18 A C 2.438 180.072 177.584 0.083 0.000 1.186 18 A CA 2.092 54.177 52.037 0.080 0.000 0.620 18 A CB -1.248 17.790 19.000 0.064 0.000 0.822 18 A HN 0.174 nan 8.150 nan 0.000 0.443 19 K N -0.535 119.899 120.400 0.057 0.000 2.025 19 K HA -0.075 4.244 4.320 -0.003 0.000 0.207 19 K C 2.078 178.643 176.600 -0.059 0.000 1.049 19 K CA 1.669 57.985 56.287 0.049 0.000 0.933 19 K CB -0.179 32.346 32.500 0.040 0.000 0.714 19 K HN 0.394 nan 8.250 nan 0.000 0.438 20 S N -0.605 114.998 115.700 -0.162 0.000 2.425 20 S HA -0.012 4.456 4.470 -0.003 0.000 0.225 20 S C 0.708 175.030 174.600 -0.464 0.000 1.024 20 S CA 0.656 58.617 58.200 -0.399 0.000 0.951 20 S CB 0.006 62.707 63.200 -0.833 0.000 0.796 20 S HN 0.381 nan 8.310 nan 0.000 0.498 21 Y N -0.389 119.971 120.300 0.100 0.000 2.563 21 Y HA 0.370 4.918 4.550 -0.002 0.000 0.250 21 Y C 2.077 178.038 175.900 0.103 0.000 1.126 21 Y CA -0.535 57.624 58.100 0.099 0.000 1.231 21 Y CB -0.454 38.009 38.460 0.006 0.000 1.288 21 Y HN 0.217 nan 8.280 nan 0.000 0.537 22 G N 0.396 109.306 108.800 0.182 0.000 2.509 22 G HA2 0.053 4.012 3.960 -0.003 0.000 0.218 22 G HA3 0.053 4.012 3.960 -0.003 0.000 0.218 22 G C 1.133 176.132 174.900 0.165 0.000 1.124 22 G CA 0.987 46.183 45.100 0.159 0.000 0.776 22 G HN 0.349 nan 8.290 nan 0.000 0.547 23 A N -1.219 121.708 122.820 0.179 0.000 2.568 23 A HA 0.492 4.810 4.320 -0.003 0.000 0.287 23 A C -0.356 177.347 177.584 0.198 0.000 0.967 23 A CA -0.638 51.510 52.037 0.186 0.000 1.004 23 A CB -0.078 19.050 19.000 0.214 0.000 1.233 23 A HN 0.196 nan 8.150 nan 0.000 0.513 24 Y N 1.418 121.765 120.300 0.077 0.000 2.442 24 Y HA 0.390 4.938 4.550 -0.003 0.000 0.330 24 Y C 1.253 177.163 175.900 0.017 0.000 1.129 24 Y CA 1.254 59.377 58.100 0.040 0.000 1.365 24 Y CB 0.227 38.715 38.460 0.047 0.000 1.233 24 Y HN 0.905 nan 8.280 nan 0.000 0.529 25 G N 3.513 112.140 108.800 -0.289 0.000 2.578 25 G HA2 -0.339 3.620 3.960 -0.003 0.000 0.284 25 G HA3 -0.339 3.620 3.960 -0.003 0.000 0.284 25 G C 0.775 175.562 174.900 -0.188 0.000 1.283 25 G CA -0.008 44.817 45.100 -0.459 0.000 0.944 25 G HN 0.895 nan 8.290 nan 0.000 0.558 26 c N 0.543 119.047 118.600 -0.161 0.000 2.696 26 c HA 0.276 4.845 4.570 -0.003 0.000 0.264 26 c C 2.007 176.138 174.090 0.067 0.000 1.288 26 c CA 0.831 57.168 56.329 0.013 0.000 1.717 26 c CB -1.104 41.402 42.510 -0.008 0.000 1.893 26 c HN 0.618 nan 8.230 nan 0.000 0.577 27 N N -1.388 117.362 118.700 0.083 0.000 2.129 27 N HA 0.092 4.830 4.740 -0.003 0.000 0.222 27 N C -0.354 175.224 175.510 0.113 0.000 1.303 27 N CA 0.095 53.205 53.050 0.099 0.000 0.897 27 N CB 0.486 39.052 38.487 0.131 0.000 1.093 27 N HN 0.326 nan 8.380 nan 0.000 0.501 28 c N 1.696 120.390 118.600 0.155 0.000 2.435 28 c HA 0.671 5.240 4.570 -0.003 0.000 0.375 28 c C 1.488 175.678 174.090 0.167 0.000 1.281 28 c CA 0.251 56.681 56.329 0.168 0.000 1.963 28 c CB 0.056 42.714 42.510 0.247 0.000 2.490 28 c HN 0.716 nan 8.230 nan 0.000 0.557 29 G N 2.658 111.544 108.800 0.144 0.000 2.520 29 G HA2 -0.105 3.854 3.960 -0.003 0.000 0.248 29 G HA3 -0.105 3.854 3.960 -0.003 0.000 0.248 29 G C -0.052 174.915 174.900 0.112 0.000 1.161 29 G CA -0.017 45.164 45.100 0.134 0.000 0.946 29 G HN 1.701 nan 8.290 nan 0.000 0.565 30 V N 0.377 120.353 119.914 0.102 0.000 3.139 30 V HA 0.606 4.724 4.120 -0.003 0.000 0.307 30 V C 1.641 177.778 176.094 0.072 0.000 1.095 30 V CA 0.595 62.942 62.300 0.079 0.000 1.160 30 V CB -0.012 31.855 31.823 0.073 0.000 1.003 30 V HN 2.101 nan 8.190 nan 0.000 0.489 31 L N 0.415 121.670 121.223 0.052 0.000 3.033 31 L HA -0.099 4.240 4.340 -0.003 0.000 0.338 31 L C 1.072 177.962 176.870 0.034 0.000 1.056 31 L CA 0.665 55.528 54.840 0.038 0.000 1.221 31 L CB -1.931 40.152 42.059 0.040 0.000 1.085 31 L HN 1.127 nan 8.230 nan 0.000 0.460 32 G N -0.548 108.263 108.800 0.019 0.000 3.022 32 G HA2 0.621 4.580 3.960 -0.003 0.000 0.157 32 G HA3 0.621 4.580 3.960 -0.003 0.000 0.157 32 G C -0.304 174.597 174.900 0.001 0.000 1.468 32 G CA -0.329 44.772 45.100 0.001 0.000 1.058 32 G HN 0.564 nan 8.290 nan 0.000 0.581 33 R N -1.450 119.037 120.500 -0.023 0.000 2.782 33 R HA 0.667 5.006 4.340 -0.003 0.000 0.258 33 R C -0.196 176.132 176.300 0.047 0.000 1.055 33 R CA -0.179 55.914 56.100 -0.011 0.000 1.065 33 R CB 1.761 31.976 30.300 -0.142 0.000 1.172 33 R HN 0.737 nan 8.270 nan 0.000 0.510 34 G N 0.098 108.966 108.800 0.113 0.000 2.606 34 G HA2 0.218 4.176 3.960 -0.003 0.000 0.300 34 G HA3 0.218 4.176 3.960 -0.003 0.000 0.300 34 G C -1.664 173.325 174.900 0.148 0.000 1.360 34 G CA -0.922 44.246 45.100 0.112 0.000 0.783 34 G HN 0.421 nan 8.290 nan 0.000 0.484 35 K N 1.067 121.512 120.400 0.074 0.000 2.447 35 K HA 0.328 4.646 4.320 -0.003 0.000 0.281 35 K C -2.108 174.465 176.600 -0.046 0.000 1.031 35 K CA -0.660 55.632 56.287 0.008 0.000 1.019 35 K CB 0.464 32.959 32.500 -0.008 0.000 0.918 35 K HN 0.085 nan 8.250 nan 0.000 0.476 36 P HA 0.014 nan 4.420 nan 0.000 0.269 36 P C -0.319 176.868 177.300 -0.189 0.000 1.209 36 P CA -0.191 62.830 63.100 -0.132 0.000 0.776 36 P CB 0.776 32.374 31.700 -0.169 0.000 0.876 37 K N 1.170 121.393 120.400 -0.295 0.000 2.323 37 K HA 0.064 4.382 4.320 -0.003 0.000 0.197 37 K C 0.395 176.823 176.600 -0.287 0.000 1.043 37 K CA 0.964 56.992 56.287 -0.433 0.000 0.997 37 K CB 0.091 31.961 32.500 -1.049 0.000 0.807 37 K HN 0.688 nan 8.250 nan 0.000 0.497 38 D N -2.877 117.419 120.400 -0.173 0.000 2.792 38 D HA 0.127 4.766 4.640 -0.003 0.000 0.335 38 D C 0.316 176.602 176.300 -0.022 0.000 1.353 38 D CA -0.182 53.787 54.000 -0.051 0.000 0.839 38 D CB 0.167 40.989 40.800 0.036 0.000 1.396 38 D HN -0.183 nan 8.370 nan 0.000 0.479 39 A N -0.256 122.569 122.820 0.008 0.000 1.897 39 A HA -0.003 4.315 4.320 -0.003 0.000 0.215 39 A C 1.946 179.528 177.584 -0.003 0.000 1.181 39 A CA 2.412 54.447 52.037 -0.003 0.000 0.620 39 A CB -1.225 17.781 19.000 0.010 0.000 0.821 39 A HN 0.606 nan 8.150 nan 0.000 0.443 40 T N 0.045 114.606 114.554 0.011 0.000 2.665 40 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 40 T C 1.711 176.393 174.700 -0.030 0.000 1.035 40 T CA 1.890 63.963 62.100 -0.046 0.000 1.151 40 T CB -0.441 68.331 68.868 -0.160 0.000 0.862 40 T HN 0.552 nan 8.240 nan 0.000 0.438 41 D N 0.324 120.756 120.400 0.054 0.000 2.144 41 D HA -0.048 4.591 4.640 -0.003 0.000 0.199 41 D C 2.318 178.646 176.300 0.046 0.000 0.984 41 D CA 0.881 54.927 54.000 0.077 0.000 0.834 41 D CB -0.135 40.679 40.800 0.024 0.000 0.955 41 D HN 0.212 nan 8.370 nan 0.000 0.465 42 R N -0.772 119.729 120.500 0.002 0.000 2.115 42 R HA -0.057 4.281 4.340 -0.003 0.000 0.230 42 R C 2.336 178.664 176.300 0.047 0.000 1.111 42 R CA 1.069 57.168 56.100 -0.003 0.000 0.976 42 R CB -0.272 29.990 30.300 -0.063 0.000 0.870 42 R HN 0.262 nan 8.270 nan 0.000 0.445 43 c N -0.743 117.859 118.600 0.004 0.000 2.413 43 c HA -0.166 4.403 4.570 -0.003 0.000 0.276 43 c C 2.740 176.836 174.090 0.009 0.000 1.236 43 c CA 0.466 56.784 56.329 -0.018 0.000 1.735 43 c CB -0.930 41.527 42.510 -0.088 0.000 2.031 43 c HN 0.649 nan 8.230 nan 0.000 0.474 44 c N -0.879 117.730 118.600 0.015 0.000 2.432 44 c HA -0.099 4.470 4.570 -0.003 0.000 0.280 44 c C 2.506 176.658 174.090 0.105 0.000 1.353 44 c CA 0.762 57.124 56.329 0.054 0.000 1.766 44 c CB -1.664 40.883 42.510 0.061 0.000 1.924 44 c HN 0.716 nan 8.230 nan 0.000 0.509 45 Y N 1.526 121.820 120.300 -0.010 0.000 2.145 45 Y HA -0.171 4.377 4.550 -0.003 0.000 0.286 45 Y C 2.363 178.245 175.900 -0.029 0.000 1.145 45 Y CA 1.782 59.870 58.100 -0.019 0.000 1.148 45 Y CB -0.477 37.968 38.460 -0.023 0.000 0.981 45 Y HN 0.109 nan 8.280 nan 0.000 0.507 46 V N 0.518 120.564 119.914 0.220 0.000 2.343 46 V HA -0.339 3.780 4.120 -0.003 0.000 0.247 46 V C 2.499 178.589 176.094 -0.007 0.000 1.051 46 V CA 2.356 64.723 62.300 0.113 0.000 1.036 46 V CB -0.990 30.893 31.823 0.101 0.000 0.654 46 V HN 0.609 nan 8.190 nan 0.000 0.451 47 H N 0.681 119.670 119.070 -0.135 0.000 2.319 47 H HA -0.204 4.351 4.556 -0.003 0.000 0.299 47 H C 2.425 177.512 175.328 -0.402 0.000 1.092 47 H CA 2.172 58.057 56.048 -0.273 0.000 1.302 47 H CB 0.152 29.746 29.762 -0.280 0.000 1.373 47 H HN 0.361 nan 8.280 nan 0.000 0.497 48 K N -0.248 119.902 120.400 -0.417 0.000 2.147 48 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 48 K C 2.494 178.921 176.600 -0.288 0.000 1.049 48 K CA 1.198 57.236 56.287 -0.415 0.000 0.936 48 K CB 0.020 32.375 32.500 -0.242 0.000 0.722 48 K HN 0.308 nan 8.250 nan 0.000 0.446 49 c N -0.101 118.337 118.600 -0.270 0.000 2.435 49 c HA -0.099 4.470 4.570 -0.003 0.000 0.279 49 c C 2.878 176.897 174.090 -0.119 0.000 1.321 49 c CA 0.020 56.236 56.329 -0.188 0.000 1.752 49 c CB -0.830 41.580 42.510 -0.167 0.000 1.959 49 c HN 0.655 nan 8.230 nan 0.000 0.500 50 c N -0.082 118.429 118.600 -0.149 0.000 2.425 50 c HA -0.119 4.449 4.570 -0.003 0.000 0.277 50 c C 2.598 176.679 174.090 -0.014 0.000 1.280 50 c CA 0.923 57.199 56.329 -0.088 0.000 1.744 50 c CB -1.443 41.007 42.510 -0.101 0.000 1.989 50 c HN 0.656 nan 8.230 nan 0.000 0.491 51 Y N 1.378 121.558 120.300 -0.201 0.000 2.352 51 Y HA -0.043 4.505 4.550 -0.003 0.000 0.292 51 Y C 2.449 178.280 175.900 -0.115 0.000 1.136 51 Y CA 1.015 59.012 58.100 -0.172 0.000 1.227 51 Y CB -0.781 37.547 38.460 -0.220 0.000 0.991 51 Y HN 0.462 nan 8.280 nan 0.000 0.545 52 K N 0.118 120.536 120.400 0.030 0.000 2.280 52 K HA -0.173 4.146 4.320 -0.003 0.000 0.202 52 K C 1.593 178.188 176.600 -0.009 0.000 1.047 52 K CA 1.219 57.502 56.287 -0.006 0.000 0.942 52 K CB -0.080 32.399 32.500 -0.035 0.000 0.739 52 K HN 0.196 nan 8.250 nan 0.000 0.457 53 K N 0.629 121.027 120.400 -0.004 0.000 2.459 53 K HA 0.090 4.408 4.320 -0.003 0.000 0.193 53 K C 0.210 176.805 176.600 -0.008 0.000 1.030 53 K CA 0.183 56.466 56.287 -0.007 0.000 1.026 53 K CB 0.157 32.654 32.500 -0.006 0.000 0.809 53 K HN 0.023 nan 8.250 nan 0.000 0.504 54 L N 2.478 123.696 121.223 -0.008 0.000 2.385 54 L HA 0.047 4.386 4.340 -0.003 0.000 0.281 54 L C 1.475 178.327 176.870 -0.030 0.000 1.106 54 L CA -0.537 54.288 54.840 -0.025 0.000 0.856 54 L CB 0.075 42.105 42.059 -0.049 0.000 1.186 54 L HN 0.287 nan 8.230 nan 0.000 0.453 55 T N 0.690 115.230 114.554 -0.023 0.000 2.893 55 T HA -0.154 4.194 4.350 -0.003 0.000 0.208 55 T C 1.498 176.184 174.700 -0.023 0.000 1.414 55 T CA 0.844 62.932 62.100 -0.020 0.000 1.641 55 T CB -0.533 68.326 68.868 -0.014 0.000 0.974 55 T HN 0.680 nan 8.240 nan 0.000 0.361 56 G N 0.474 109.263 108.800 -0.019 0.000 3.042 56 G HA2 0.248 4.207 3.960 -0.003 0.000 0.212 56 G HA3 0.248 4.207 3.960 -0.003 0.000 0.212 56 G C 0.881 175.768 174.900 -0.021 0.000 1.166 56 G CA 0.270 45.359 45.100 -0.018 0.000 0.767 56 G HN 1.104 nan 8.290 nan 0.000 0.546 57 c N -0.716 117.868 118.600 -0.027 0.000 2.403 57 c HA 0.662 5.230 4.570 -0.003 0.000 0.361 57 c C 0.167 174.225 174.090 -0.053 0.000 1.274 57 c CA -1.667 54.646 56.329 -0.026 0.000 2.433 57 c CB 1.197 43.700 42.510 -0.011 0.000 2.323 57 c HN 0.185 nan 8.230 nan 0.000 0.614 58 N N 1.651 120.323 118.700 -0.046 0.000 2.501 58 N HA 0.358 5.096 4.740 -0.003 0.000 0.245 58 N C -1.788 173.657 175.510 -0.108 0.000 0.974 58 N CA -1.759 51.248 53.050 -0.072 0.000 0.941 58 N CB 1.638 40.105 38.487 -0.033 0.000 1.122 58 N HN 0.457 nan 8.380 nan 0.000 0.507 59 P HA -0.064 nan 4.420 nan 0.000 0.217 59 P C 0.837 178.018 177.300 -0.198 0.000 1.150 59 P CA 1.333 64.182 63.100 -0.417 0.000 0.832 59 P CB 0.674 31.692 31.700 -1.138 0.000 0.787 60 K N -0.152 120.172 120.400 -0.127 0.000 2.031 60 K HA -0.035 4.283 4.320 -0.003 0.000 0.205 60 K C 1.890 178.479 176.600 -0.020 0.000 1.049 60 K CA 1.181 57.439 56.287 -0.048 0.000 0.939 60 K CB 0.005 32.484 32.500 -0.035 0.000 0.717 60 K HN 0.108 nan 8.250 nan 0.000 0.438 61 K N 0.012 120.410 120.400 -0.003 0.000 2.367 61 K HA 0.100 4.418 4.320 -0.003 0.000 0.195 61 K C -0.344 176.292 176.600 0.061 0.000 1.060 61 K CA 0.102 56.412 56.287 0.039 0.000 1.022 61 K CB 0.555 33.077 32.500 0.037 0.000 0.894 61 K HN 0.041 nan 8.250 nan 0.000 0.540 62 D N 2.694 123.125 120.400 0.052 0.000 2.351 62 D HA 0.089 4.727 4.640 -0.003 0.000 0.251 62 D C 0.336 176.698 176.300 0.102 0.000 1.137 62 D CA 0.194 54.240 54.000 0.076 0.000 0.879 62 D CB 0.887 41.733 40.800 0.076 0.000 1.181 62 D HN -0.130 nan 8.370 nan 0.000 0.448 63 R N 2.018 122.560 120.500 0.071 0.000 2.560 63 R HA 0.434 4.773 4.340 -0.003 0.000 0.270 63 R C -0.190 176.157 176.300 0.077 0.000 1.074 63 R CA -0.448 55.649 56.100 -0.004 0.000 1.140 63 R CB 0.422 30.716 30.300 -0.010 0.000 1.073 63 R HN 0.523 nan 8.270 nan 0.000 0.527 64 Y N -3.143 117.221 120.300 0.108 0.000 2.638 64 Y HA 0.519 5.068 4.550 -0.003 0.000 0.335 64 Y C -0.908 175.072 175.900 0.135 0.000 1.155 64 Y CA -1.418 56.743 58.100 0.103 0.000 1.046 64 Y CB 0.811 39.331 38.460 0.100 0.000 1.303 64 Y HN 0.563 nan 8.280 nan 0.000 0.460 65 S N 1.089 117.015 115.700 0.376 0.000 2.593 65 S HA 0.837 5.305 4.470 -0.003 0.000 0.297 65 S C -1.300 173.560 174.600 0.434 0.000 1.112 65 S CA -0.583 57.782 58.200 0.274 0.000 1.043 65 S CB 1.728 65.006 63.200 0.129 0.000 1.054 65 S HN 1.210 nan 8.310 nan 0.000 0.516 66 Y N -1.243 119.181 120.300 0.207 0.000 2.656 66 Y HA 0.770 5.318 4.550 -0.003 0.000 0.334 66 Y C -1.092 174.901 175.900 0.155 0.000 1.179 66 Y CA -0.961 57.258 58.100 0.199 0.000 1.050 66 Y CB 0.732 39.361 38.460 0.281 0.000 1.308 66 Y HN 0.938 nan 8.280 nan 0.000 0.456 67 S N 1.096 116.902 115.700 0.176 0.000 2.595 67 S HA 0.422 4.891 4.470 -0.003 0.000 0.281 67 S C -1.915 172.868 174.600 0.306 0.000 1.117 67 S CA -0.745 57.476 58.200 0.035 0.000 0.873 67 S CB 1.987 65.214 63.200 0.045 0.000 1.108 67 S HN 1.136 nan 8.310 nan 0.000 0.477 68 W N 2.550 123.873 121.300 0.039 0.000 2.289 68 W HA 0.452 5.111 4.660 -0.002 0.000 0.342 68 W C -0.980 175.570 176.519 0.053 0.000 0.958 68 W CA -0.534 56.873 57.345 0.103 0.000 1.492 68 W CB 0.356 29.867 29.460 0.085 0.000 1.336 68 W HN 0.697 nan 8.180 nan 0.000 0.371 69 K N 5.672 125.984 120.400 -0.147 0.000 2.394 69 K HA 0.072 4.391 4.320 -0.003 0.000 0.260 69 K C -0.030 176.388 176.600 -0.303 0.000 0.967 69 K CA -0.339 55.842 56.287 -0.177 0.000 0.855 69 K CB 0.740 33.203 32.500 -0.062 0.000 1.101 69 K HN 0.399 nan 8.250 nan 0.000 0.433 70 D N 4.565 124.778 120.400 -0.312 0.000 2.697 70 D HA -0.193 4.445 4.640 -0.003 0.000 0.235 70 D C -0.816 175.205 176.300 -0.466 0.000 1.167 70 D CA 1.005 54.824 54.000 -0.302 0.000 0.656 70 D CB -0.432 40.264 40.800 -0.173 0.000 1.025 70 D HN 0.822 nan 8.370 nan 0.000 0.419 71 K N -1.681 118.174 120.400 -0.908 0.000 3.096 71 K HA -0.245 4.074 4.320 -0.003 0.000 0.266 71 K C 0.218 176.145 176.600 -1.122 0.000 1.043 71 K CA 1.356 56.797 56.287 -1.410 0.000 0.758 71 K CB -1.669 30.522 32.500 -0.516 0.000 1.260 71 K HN 0.528 nan 8.250 nan 0.000 0.481 72 T N -1.108 112.911 114.554 -0.891 0.000 2.933 72 T HA 0.578 4.926 4.350 -0.003 0.000 0.305 72 T C -0.335 174.341 174.700 -0.039 0.000 1.092 72 T CA -0.976 60.938 62.100 -0.311 0.000 1.008 72 T CB 1.417 70.191 68.868 -0.157 0.000 1.102 72 T HN 0.205 nan 8.240 nan 0.000 0.469 73 I N 4.011 124.692 120.570 0.185 0.000 2.452 73 I HA 0.400 4.568 4.170 -0.003 0.000 0.287 73 I C 0.134 176.363 176.117 0.187 0.000 1.079 73 I CA -0.491 60.988 61.300 0.299 0.000 1.387 73 I CB 1.246 39.354 38.000 0.180 0.000 1.404 73 I HN 0.458 nan 8.210 nan 0.000 0.522 74 V N 7.348 127.415 119.914 0.256 0.000 2.376 74 V HA 0.338 4.456 4.120 -0.003 0.000 0.287 74 V C -0.121 176.100 176.094 0.212 0.000 1.015 74 V CA -0.526 61.871 62.300 0.163 0.000 0.834 74 V CB 1.220 33.099 31.823 0.092 0.000 1.001 74 V HN 0.869 nan 8.190 nan 0.000 0.428 75 c N 6.711 125.397 118.600 0.143 0.000 2.651 75 c HA 0.520 5.088 4.570 -0.003 0.000 0.410 75 c C 1.540 175.703 174.090 0.122 0.000 1.372 75 c CA 0.570 56.979 56.329 0.133 0.000 1.707 75 c CB -0.685 41.838 42.510 0.021 0.000 2.501 75 c HN 1.150 nan 8.230 nan 0.000 0.598 76 G N 3.538 112.437 108.800 0.165 0.000 2.684 76 G HA2 0.282 4.240 3.960 -0.003 0.000 0.255 76 G HA3 0.282 4.240 3.960 -0.003 0.000 0.255 76 G C 0.969 175.917 174.900 0.079 0.000 1.219 76 G CA 0.056 45.228 45.100 0.119 0.000 0.901 76 G HN 0.804 nan 8.290 nan 0.000 0.548 77 E N 0.722 120.959 120.200 0.061 0.000 2.012 77 E HA -0.206 4.142 4.350 -0.003 0.000 0.197 77 E C 1.009 177.634 176.600 0.042 0.000 1.007 77 E CA 1.179 57.604 56.400 0.042 0.000 0.816 77 E CB -1.243 28.478 29.700 0.034 0.000 0.762 77 E HN 0.658 nan 8.360 nan 0.000 0.451 78 N N 1.832 120.566 118.700 0.057 0.000 4.403 78 N HA -0.233 4.505 4.740 -0.003 0.000 0.268 78 N C -0.024 175.507 175.510 0.035 0.000 0.885 78 N CA 1.560 54.646 53.050 0.059 0.000 1.067 78 N CB -1.188 37.349 38.487 0.083 0.000 0.764 78 N HN 0.572 nan 8.380 nan 0.000 0.634 79 N N 0.148 118.868 118.700 0.032 0.000 2.447 79 N HA 0.412 5.150 4.740 -0.003 0.000 0.271 79 N C -2.169 173.344 175.510 0.006 0.000 1.226 79 N CA -1.198 51.863 53.050 0.018 0.000 0.980 79 N CB -0.027 38.472 38.487 0.020 0.000 1.206 79 N HN 0.140 nan 8.380 nan 0.000 0.558 80 P HA -0.187 nan 4.420 nan 0.000 0.213 80 P C 1.195 178.486 177.300 -0.015 0.000 1.170 80 P CA 1.243 64.339 63.100 -0.007 0.000 0.902 80 P CB -0.167 31.530 31.700 -0.004 0.000 0.789 81 c N -1.133 117.460 118.600 -0.012 0.000 2.432 81 c HA -0.099 4.470 4.570 -0.003 0.000 0.277 81 c C 2.650 176.719 174.090 -0.034 0.000 1.249 81 c CA 0.699 57.016 56.329 -0.020 0.000 1.725 81 c CB -1.880 40.621 42.510 -0.014 0.000 2.028 81 c HN 0.101 nan 8.230 nan 0.000 0.477 82 L N 0.798 122.009 121.223 -0.019 0.000 2.191 82 L HA -0.119 4.219 4.340 -0.003 0.000 0.212 82 L C 2.596 179.377 176.870 -0.148 0.000 1.103 82 L CA 1.538 56.358 54.840 -0.034 0.000 0.769 82 L CB -0.686 41.408 42.059 0.059 0.000 0.908 82 L HN 0.322 nan 8.230 nan 0.000 0.438 83 K N 0.405 120.749 120.400 -0.093 0.000 2.031 83 K HA -0.145 4.173 4.320 -0.003 0.000 0.205 83 K C 1.986 178.513 176.600 -0.122 0.000 1.049 83 K CA 1.317 57.542 56.287 -0.103 0.000 0.939 83 K CB -0.039 32.434 32.500 -0.044 0.000 0.717 83 K HN 0.063 nan 8.250 nan 0.000 0.438 84 E N 0.413 120.563 120.200 -0.083 0.000 2.150 84 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 84 E C 1.885 178.444 176.600 -0.068 0.000 0.985 84 E CA 0.706 57.070 56.400 -0.059 0.000 0.814 84 E CB -0.382 29.299 29.700 -0.032 0.000 0.752 84 E HN 0.252 nan 8.360 nan 0.000 0.466 85 L N 0.770 121.927 121.223 -0.109 0.000 2.017 85 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 85 L C 2.512 179.257 176.870 -0.208 0.000 1.073 85 L CA 1.754 56.536 54.840 -0.097 0.000 0.745 85 L CB -1.063 40.926 42.059 -0.116 0.000 0.894 85 L HN 0.203 nan 8.230 nan 0.000 0.432 86 c N -0.013 118.245 118.600 -0.570 0.000 2.429 86 c HA -0.127 4.441 4.570 -0.003 0.000 0.277 86 c C 2.733 176.682 174.090 -0.235 0.000 1.262 86 c CA 1.005 56.902 56.329 -0.720 0.000 1.733 86 c CB -0.929 41.123 42.510 -0.763 0.000 2.010 86 c HN 0.629 nan 8.230 nan 0.000 0.483 87 E N -0.028 120.083 120.200 -0.148 0.000 2.077 87 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 87 E C 2.293 178.884 176.600 -0.016 0.000 0.989 87 E CA 1.539 57.901 56.400 -0.063 0.000 0.800 87 E CB -0.771 28.901 29.700 -0.047 0.000 0.746 87 E HN 0.763 nan 8.360 nan 0.000 0.452 88 c N 1.475 120.091 118.600 0.027 0.000 2.393 88 c HA -0.162 4.406 4.570 -0.003 0.000 0.276 88 c C 2.300 176.486 174.090 0.159 0.000 1.215 88 c CA 0.892 57.284 56.329 0.105 0.000 1.743 88 c CB -0.848 41.754 42.510 0.153 0.000 2.044 88 c HN 0.404 nan 8.230 nan 0.000 0.464 89 D N 0.284 120.776 120.400 0.153 0.000 2.117 89 D HA -0.113 4.525 4.640 -0.003 0.000 0.198 89 D C 2.171 178.434 176.300 -0.062 0.000 0.982 89 D CA 1.025 55.075 54.000 0.083 0.000 0.828 89 D CB -0.510 40.402 40.800 0.186 0.000 0.967 89 D HN 0.553 nan 8.370 nan 0.000 0.464 90 K N 0.752 121.116 120.400 -0.059 0.000 2.057 90 K HA -0.103 4.216 4.320 -0.003 0.000 0.207 90 K C 1.961 178.521 176.600 -0.066 0.000 1.049 90 K CA 1.345 57.587 56.287 -0.074 0.000 0.931 90 K CB -0.042 32.427 32.500 -0.052 0.000 0.714 90 K HN 0.022 nan 8.250 nan 0.000 0.440 91 A N 0.755 123.546 122.820 -0.048 0.000 1.969 91 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 91 A C 2.189 179.718 177.584 -0.092 0.000 1.169 91 A CA 1.446 53.455 52.037 -0.048 0.000 0.635 91 A CB -0.574 18.414 19.000 -0.019 0.000 0.810 91 A HN 0.257 nan 8.150 nan 0.000 0.445 92 V N -0.409 119.408 119.914 -0.161 0.000 2.453 92 V HA -0.086 4.033 4.120 -0.003 0.000 0.247 92 V C 2.758 178.688 176.094 -0.275 0.000 1.048 92 V CA 1.968 64.102 62.300 -0.276 0.000 1.049 92 V CB -0.527 30.931 31.823 -0.610 0.000 0.672 92 V HN 0.580 nan 8.190 nan 0.000 0.457 93 A N -0.130 122.549 122.820 -0.236 0.000 1.898 93 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 93 A C 2.104 179.604 177.584 -0.139 0.000 1.181 93 A CA 2.006 53.920 52.037 -0.206 0.000 0.620 93 A CB -0.542 18.367 19.000 -0.151 0.000 0.819 93 A HN 0.568 nan 8.150 nan 0.000 0.442 94 I N -1.068 119.450 120.570 -0.087 0.000 2.179 94 I HA -0.299 3.870 4.170 -0.003 0.000 0.242 94 I C 2.686 178.765 176.117 -0.065 0.000 1.088 94 I CA 1.254 62.527 61.300 -0.045 0.000 1.357 94 I CB -0.429 37.556 38.000 -0.025 0.000 1.051 94 I HN 0.527 nan 8.210 nan 0.000 0.409 95 c N 1.216 119.764 118.600 -0.088 0.000 2.429 95 c HA -0.148 4.421 4.570 -0.003 0.000 0.277 95 c C 2.781 176.807 174.090 -0.106 0.000 1.262 95 c CA 0.857 57.136 56.329 -0.083 0.000 1.733 95 c CB -1.039 41.417 42.510 -0.090 0.000 2.010 95 c HN 0.394 nan 8.230 nan 0.000 0.483 96 L N 0.331 121.441 121.223 -0.188 0.000 2.042 96 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 96 L C 3.022 179.827 176.870 -0.109 0.000 1.076 96 L CA 1.784 56.479 54.840 -0.242 0.000 0.749 96 L CB -0.864 40.843 42.059 -0.586 0.000 0.893 96 L HN 0.361 nan 8.230 nan 0.000 0.432 97 R N 0.532 120.981 120.500 -0.085 0.000 2.092 97 R HA -0.156 4.182 4.340 -0.003 0.000 0.231 97 R C 2.058 178.357 176.300 -0.002 0.000 1.119 97 R CA 1.372 57.457 56.100 -0.025 0.000 0.970 97 R CB -0.063 30.231 30.300 -0.010 0.000 0.864 97 R HN 0.440 nan 8.270 nan 0.000 0.440 98 E N -0.003 120.190 120.200 -0.012 0.000 2.118 98 E HA -0.132 4.217 4.350 -0.003 0.000 0.195 98 E C 0.842 177.449 176.600 0.012 0.000 0.992 98 E CA 0.942 57.342 56.400 -0.000 0.000 0.804 98 E CB 0.030 29.725 29.700 -0.009 0.000 0.741 98 E HN 0.343 nan 8.360 nan 0.000 0.458 99 N N 0.349 119.058 118.700 0.014 0.000 2.279 99 N HA 0.078 4.817 4.740 -0.003 0.000 0.226 99 N C 1.121 176.681 175.510 0.084 0.000 1.126 99 N CA 0.033 53.107 53.050 0.039 0.000 0.846 99 N CB 0.535 39.036 38.487 0.024 0.000 1.050 99 N HN 0.161 nan 8.380 nan 0.000 0.502 100 L N 0.179 121.448 121.223 0.077 0.000 2.191 100 L HA -0.079 4.259 4.340 -0.003 0.000 0.212 100 L C 2.389 179.324 176.870 0.109 0.000 1.103 100 L CA 1.026 55.926 54.840 0.099 0.000 0.769 100 L CB -0.416 41.668 42.059 0.041 0.000 0.908 100 L HN 0.219 nan 8.230 nan 0.000 0.438 101 G N -0.803 108.045 108.800 0.080 0.000 2.450 101 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.220 101 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.220 101 G C 1.437 176.395 174.900 0.097 0.000 1.130 101 G CA 1.369 46.512 45.100 0.073 0.000 0.760 101 G HN 0.469 nan 8.290 nan 0.000 0.557 102 T N -3.577 111.047 114.554 0.117 0.000 3.134 102 T HA 0.262 4.610 4.350 -0.003 0.000 0.260 102 T C 0.518 175.330 174.700 0.187 0.000 1.027 102 T CA -0.804 61.372 62.100 0.126 0.000 0.913 102 T CB -0.246 68.679 68.868 0.094 0.000 1.046 102 T HN 0.173 nan 8.240 nan 0.000 0.553 103 Y N 3.001 123.357 120.300 0.092 0.000 2.717 103 Y HA 0.213 4.760 4.550 -0.004 0.000 0.330 103 Y C 0.273 176.285 175.900 0.185 0.000 1.217 103 Y CA -0.323 57.856 58.100 0.133 0.000 1.506 103 Y CB 0.188 38.677 38.460 0.048 0.000 1.268 103 Y HN 0.331 nan 8.280 nan 0.000 0.561 104 N N 5.487 124.149 118.700 -0.063 0.000 2.443 104 N HA 0.162 4.900 4.740 -0.003 0.000 0.269 104 N C 0.332 175.702 175.510 -0.235 0.000 0.985 104 N CA -0.636 52.368 53.050 -0.076 0.000 0.921 104 N CB 0.889 39.316 38.487 -0.099 0.000 1.195 104 N HN 0.748 nan 8.380 nan 0.000 0.492 105 K N 1.853 122.216 120.400 -0.060 0.000 2.211 105 K HA -0.189 4.129 4.320 -0.003 0.000 0.204 105 K C 1.783 178.287 176.600 -0.160 0.000 1.047 105 K CA 1.084 57.361 56.287 -0.017 0.000 0.935 105 K CB 0.086 32.625 32.500 0.066 0.000 0.728 105 K HN 0.571 nan 8.250 nan 0.000 0.452 106 K N 0.009 120.237 120.400 -0.287 0.000 2.360 106 K HA -0.164 4.155 4.320 -0.003 0.000 0.201 106 K C 0.693 177.046 176.600 -0.412 0.000 1.046 106 K CA 1.351 57.429 56.287 -0.349 0.000 0.945 106 K CB 0.016 32.263 32.500 -0.421 0.000 0.750 106 K HN 0.140 nan 8.250 nan 0.000 0.464 107 Y N 0.830 120.906 120.300 -0.374 0.000 2.458 107 Y HA 0.249 4.797 4.550 -0.003 0.000 0.256 107 Y C 2.180 177.695 175.900 -0.643 0.000 1.159 107 Y CA -0.606 57.157 58.100 -0.561 0.000 1.261 107 Y CB -0.051 37.741 38.460 -1.113 0.000 1.119 107 Y HN 0.044 nan 8.280 nan 0.000 0.524 108 R N 0.262 120.536 120.500 -0.377 0.000 2.113 108 R HA -0.202 4.136 4.340 -0.003 0.000 0.244 108 R C -0.283 175.780 176.300 -0.395 0.000 1.142 108 R CA 1.788 57.679 56.100 -0.349 0.000 0.953 108 R CB -0.284 29.738 30.300 -0.464 0.000 0.860 108 R HN 0.249 nan 8.270 nan 0.000 0.438 109 Y N 0.119 120.452 120.300 0.055 0.000 2.806 109 Y HA 0.236 4.786 4.550 0.001 0.000 0.364 109 Y C -0.612 175.337 175.900 0.082 0.000 1.101 109 Y CA -0.873 57.270 58.100 0.071 0.000 1.256 109 Y CB -0.032 38.455 38.460 0.045 0.000 1.363 109 Y HN 0.126 nan 8.280 nan 0.000 0.592 110 H N 1.461 120.583 119.070 0.087 0.000 2.707 110 H HA 0.223 4.778 4.556 -0.002 0.000 0.359 110 H C -0.348 175.049 175.328 0.115 0.000 1.113 110 H CA -0.243 55.851 56.048 0.078 0.000 1.422 110 H CB 0.828 30.600 29.762 0.016 0.000 1.443 110 H HN 0.262 nan 8.280 nan 0.000 0.591 111 L N 6.134 127.120 121.223 -0.394 0.000 2.356 111 L HA 0.068 4.406 4.340 -0.003 0.000 0.282 111 L C 1.344 178.214 176.870 -0.001 0.000 1.132 111 L CA 0.475 55.270 54.840 -0.074 0.000 0.923 111 L CB 0.055 42.173 42.059 0.100 0.000 1.278 111 L HN 0.817 nan 8.230 nan 0.000 0.436 112 K N 2.906 123.355 120.400 0.082 0.000 2.057 112 K HA -0.114 4.204 4.320 -0.003 0.000 0.207 112 K C -0.549 176.064 176.600 0.020 0.000 1.049 112 K CA 1.069 57.428 56.287 0.120 0.000 0.931 112 K CB -0.595 31.970 32.500 0.109 0.000 0.714 112 K HN 0.421 nan 8.250 nan 0.000 0.440 113 P HA -0.160 nan 4.420 nan 0.000 0.218 113 P C 0.466 177.517 177.300 -0.416 0.000 1.146 113 P CA 1.189 64.107 63.100 -0.304 0.000 0.813 113 P CB -0.013 31.416 31.700 -0.452 0.000 0.778 114 F N -2.144 117.811 119.950 0.008 0.000 2.773 114 F HA 0.080 4.604 4.527 -0.004 0.000 0.304 114 F C 1.224 177.054 175.800 0.050 0.000 1.129 114 F CA -0.498 57.510 58.000 0.014 0.000 1.378 114 F CB -1.124 37.868 39.000 -0.013 0.000 1.095 114 F HN -0.166 nan 8.300 nan 0.000 0.565 115 c N 1.316 120.016 118.600 0.166 0.000 2.652 115 c HA 0.269 4.837 4.570 -0.003 0.000 0.412 115 c C 0.978 175.128 174.090 0.100 0.000 1.294 115 c CA -0.944 55.477 56.329 0.154 0.000 2.127 115 c CB 0.131 42.718 42.510 0.128 0.000 2.691 115 c HN 0.288 nan 8.230 nan 0.000 0.615 116 K N 2.625 123.077 120.400 0.087 0.000 2.295 116 K HA 0.149 4.468 4.320 -0.003 0.000 0.270 116 K C -0.134 176.499 176.600 0.055 0.000 1.011 116 K CA 0.456 56.780 56.287 0.062 0.000 0.953 116 K CB 0.314 32.844 32.500 0.049 0.000 0.956 116 K HN 0.562 nan 8.250 nan 0.000 0.477 117 K N 1.750 122.177 120.400 0.046 0.000 2.436 117 K HA 0.190 4.508 4.320 -0.003 0.000 0.275 117 K C -0.431 176.209 176.600 0.065 0.000 0.999 117 K CA 0.158 56.473 56.287 0.046 0.000 0.980 117 K CB 0.584 33.104 32.500 0.033 0.000 0.919 117 K HN 0.749 nan 8.250 nan 0.000 0.484 118 A N 3.079 125.952 122.820 0.087 0.000 2.304 118 A HA 0.146 4.464 4.320 -0.003 0.000 0.271 118 A C -0.365 177.300 177.584 0.135 0.000 1.091 118 A CA -0.622 51.512 52.037 0.162 0.000 0.812 118 A CB 0.363 19.491 19.000 0.213 0.000 1.056 118 A HN 0.720 nan 8.150 nan 0.000 0.489 119 D N 1.118 121.629 120.400 0.185 0.000 2.361 119 D HA 0.123 4.761 4.640 -0.003 0.000 0.239 119 D C 0.118 176.495 176.300 0.128 0.000 1.200 119 D CA 0.262 54.342 54.000 0.133 0.000 0.915 119 D CB 0.576 41.449 40.800 0.122 0.000 1.170 119 D HN 0.369 nan 8.370 nan 0.000 0.444 120 K N 0.430 120.873 120.400 0.072 0.000 2.380 120 K HA 0.065 4.383 4.320 -0.003 0.000 0.267 120 K C 0.170 176.800 176.600 0.050 0.000 0.990 120 K CA -0.311 55.999 56.287 0.039 0.000 0.946 120 K CB 0.535 33.049 32.500 0.024 0.000 0.937 120 K HN 0.437 nan 8.250 nan 0.000 0.491 121 c N 0.000 118.598 118.600 -0.004 0.000 2.653 121 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 121 c CA 0.000 56.326 56.329 -0.006 0.000 1.963 121 c CB 0.000 42.470 42.510 -0.067 0.000 2.134 121 c HN 0.000 nan 8.230 nan 0.000 0.568