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 3fcw_1_A DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 0 G C 0.000 174.930 174.900 0.051 0.000 0.946 0 G CA 0.000 45.122 45.100 0.036 0.000 0.502 1 L N 1.338 122.590 121.223 0.048 0.000 2.534 1 L HA 0.433 4.770 4.340 -0.004 0.000 0.271 1 L C 0.439 177.350 176.870 0.068 0.000 1.178 1 L CA 0.878 55.755 54.840 0.062 0.000 0.907 1 L CB 0.591 42.678 42.059 0.047 0.000 1.164 1 L HN 0.414 nan 8.230 nan 0.000 0.482 2 Q N 4.105 123.960 119.800 0.092 0.000 2.552 2 Q HA 0.648 4.985 4.340 -0.004 0.000 0.289 2 Q C -0.938 175.114 176.000 0.088 0.000 1.097 2 Q CA -1.079 54.772 55.803 0.080 0.000 0.812 2 Q CB 2.370 31.152 28.738 0.073 0.000 1.460 2 Q HN 0.493 nan 8.270 nan 0.000 0.452 3 R N -0.005 120.536 120.500 0.068 0.000 2.621 3 R HA 0.593 4.930 4.340 -0.004 0.000 0.292 3 R C -1.128 175.210 176.300 0.063 0.000 0.969 3 R CA -0.362 55.778 56.100 0.067 0.000 0.887 3 R CB 2.358 32.687 30.300 0.048 0.000 1.180 3 R HN 0.487 nan 8.270 nan 0.000 0.450 4 T N 1.901 116.497 114.554 0.070 0.000 2.906 4 T HA 0.528 4.876 4.350 -0.004 0.000 0.295 4 T C -1.632 173.138 174.700 0.117 0.000 1.075 4 T CA -0.669 61.477 62.100 0.076 0.000 1.005 4 T CB 1.379 70.259 68.868 0.019 0.000 1.136 4 T HN 0.371 nan 8.240 nan 0.000 0.498 5 L N 3.936 125.253 121.223 0.156 0.000 2.296 5 L HA 0.830 5.167 4.340 -0.004 0.000 0.286 5 L C -1.263 175.737 176.870 0.217 0.000 1.023 5 L CA -0.419 54.541 54.840 0.200 0.000 0.812 5 L CB 1.314 43.541 42.059 0.281 0.000 1.223 5 L HN 0.448 nan 8.230 nan 0.000 0.421 6 V N 6.311 126.328 119.914 0.173 0.000 2.495 6 V HA 0.438 4.555 4.120 -0.004 0.000 0.298 6 V C -0.146 175.972 176.094 0.039 0.000 1.031 6 V CA -0.561 61.841 62.300 0.170 0.000 0.871 6 V CB 1.796 33.774 31.823 0.258 0.000 0.988 6 V HN 0.601 nan 8.190 nan 0.000 0.432 7 L N 5.432 126.664 121.223 0.015 0.000 2.295 7 L HA 0.545 4.883 4.340 -0.004 0.000 0.285 7 L C -0.560 176.299 176.870 -0.018 0.000 1.035 7 L CA -0.678 54.064 54.840 -0.163 0.000 0.806 7 L CB 1.586 43.411 42.059 -0.389 0.000 1.214 7 L HN 0.395 nan 8.230 nan 0.000 0.426 8 I N 3.467 124.038 120.570 0.002 0.000 2.325 8 I HA 0.236 4.403 4.170 -0.004 0.000 0.291 8 I C 0.443 176.615 176.117 0.093 0.000 1.019 8 I CA -0.330 61.000 61.300 0.050 0.000 1.302 8 I CB 0.826 38.848 38.000 0.037 0.000 1.401 8 I HN 0.586 nan 8.210 nan 0.000 0.485 9 K N 7.464 127.916 120.400 0.087 0.000 2.107 9 K HA 0.293 4.610 4.320 -0.004 0.000 0.251 9 K C -1.574 175.118 176.600 0.153 0.000 1.012 9 K CA -1.362 54.959 56.287 0.057 0.000 0.920 9 K CB 0.450 33.028 32.500 0.130 0.000 1.033 9 K HN 0.191 nan 8.250 nan 0.000 0.478 10 P HA -0.198 nan 4.420 nan 0.000 0.219 10 P C 0.447 177.921 177.300 0.290 0.000 1.146 10 P CA 1.285 64.445 63.100 0.099 0.000 0.808 10 P CB 0.062 31.621 31.700 -0.235 0.000 0.779 11 D N -0.380 120.248 120.400 0.381 0.000 2.264 11 D HA -0.103 4.535 4.640 -0.004 0.000 0.208 11 D C 1.701 178.114 176.300 0.190 0.000 0.966 11 D CA 1.172 55.366 54.000 0.323 0.000 0.864 11 D CB -0.953 40.034 40.800 0.311 0.000 0.933 11 D HN 0.105 nan 8.370 nan 0.000 0.499 12 A N 0.173 123.080 122.820 0.145 0.000 1.930 12 A HA -0.039 4.278 4.320 -0.004 0.000 0.217 12 A C 2.003 179.539 177.584 -0.079 0.000 1.175 12 A CA 0.857 52.881 52.037 -0.022 0.000 0.627 12 A CB -0.975 17.936 19.000 -0.149 0.000 0.815 12 A HN 0.201 nan 8.150 nan 0.000 0.443 13 F N -0.274 119.722 119.950 0.077 0.000 2.128 13 F HA -0.053 4.479 4.527 0.008 0.000 0.295 13 F C 2.357 178.199 175.800 0.069 0.000 1.100 13 F CA 1.468 59.515 58.000 0.079 0.000 1.260 13 F CB -0.433 38.625 39.000 0.096 0.000 1.009 13 F HN 0.277 nan 8.300 nan 0.000 0.476 14 E N 1.003 121.360 120.200 0.262 0.000 2.097 14 E HA -0.203 4.144 4.350 -0.004 0.000 0.196 14 E C 1.718 178.384 176.600 0.111 0.000 1.000 14 E CA 1.576 58.077 56.400 0.168 0.000 0.804 14 E CB -0.141 29.653 29.700 0.158 0.000 0.740 14 E HN 0.267 nan 8.360 nan 0.000 0.454 15 R N -0.545 120.008 120.500 0.089 0.000 2.359 15 R HA 0.257 4.595 4.340 -0.004 0.000 0.231 15 R C -0.084 176.233 176.300 0.027 0.000 0.913 15 R CA 0.596 56.726 56.100 0.050 0.000 1.075 15 R CB 0.301 30.625 30.300 0.040 0.000 1.087 15 R HN -0.044 nan 8.270 nan 0.000 0.515 16 S N 0.712 116.429 115.700 0.027 0.000 3.706 16 S HA -0.130 4.337 4.470 -0.004 0.000 0.363 16 S C 0.356 174.935 174.600 -0.035 0.000 0.999 16 S CA 0.449 58.648 58.200 -0.001 0.000 1.143 16 S CB -1.150 62.059 63.200 0.016 0.000 0.902 16 S HN 0.405 nan 8.310 nan 0.000 0.476 17 L N -0.579 120.604 121.223 -0.068 0.000 2.910 17 L HA 0.192 4.530 4.340 -0.004 0.000 0.252 17 L C 1.775 178.577 176.870 -0.115 0.000 1.195 17 L CA -0.111 54.688 54.840 -0.068 0.000 1.003 17 L CB 0.312 42.345 42.059 -0.043 0.000 1.328 17 L HN 0.303 nan 8.230 nan 0.000 0.540 18 V N 0.649 120.447 119.914 -0.193 0.000 2.261 18 V HA -0.311 3.806 4.120 -0.004 0.000 0.246 18 V C 2.733 178.757 176.094 -0.116 0.000 1.047 18 V CA 2.252 64.400 62.300 -0.253 0.000 1.015 18 V CB -0.602 30.971 31.823 -0.417 0.000 0.642 18 V HN 0.565 nan 8.190 nan 0.000 0.446 19 A N -0.017 122.757 122.820 -0.078 0.000 1.902 19 A HA -0.274 4.043 4.320 -0.004 0.000 0.217 19 A C 2.182 179.753 177.584 -0.022 0.000 1.181 19 A CA 2.097 54.114 52.037 -0.033 0.000 0.623 19 A CB -0.576 18.410 19.000 -0.023 0.000 0.818 19 A HN 0.613 nan 8.150 nan 0.000 0.443 20 E N 0.351 120.533 120.200 -0.030 0.000 2.085 20 E HA -0.185 4.162 4.350 -0.004 0.000 0.194 20 E C 1.641 178.230 176.600 -0.018 0.000 0.994 20 E CA 1.792 58.180 56.400 -0.021 0.000 0.801 20 E CB -0.381 29.306 29.700 -0.022 0.000 0.743 20 E HN 0.669 nan 8.360 nan 0.000 0.453 21 I N -0.290 120.265 120.570 -0.025 0.000 2.193 21 I HA -0.227 3.940 4.170 -0.004 0.000 0.240 21 I C 2.511 178.628 176.117 0.001 0.000 1.084 21 I CA 1.146 62.436 61.300 -0.017 0.000 1.365 21 I CB -0.290 37.696 38.000 -0.024 0.000 1.064 21 I HN 0.171 nan 8.210 nan 0.000 0.410 22 M N 0.481 120.096 119.600 0.025 0.000 2.202 22 M HA -0.148 4.329 4.480 -0.004 0.000 0.262 22 M C 2.273 178.605 176.300 0.054 0.000 1.063 22 M CA 1.913 57.262 55.300 0.082 0.000 1.097 22 M CB -0.829 31.832 32.600 0.103 0.000 1.382 22 M HN 0.403 nan 8.290 nan 0.000 0.413 23 G N 0.118 108.932 108.800 0.024 0.000 2.403 23 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.216 23 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.216 23 G C 1.626 176.530 174.900 0.007 0.000 1.154 23 G CA 0.381 45.492 45.100 0.018 0.000 0.784 23 G HN 0.367 nan 8.290 nan 0.000 0.538 24 R N -0.179 120.318 120.500 -0.005 0.000 2.096 24 R HA 0.067 4.404 4.340 -0.004 0.000 0.235 24 R C 2.486 178.777 176.300 -0.015 0.000 1.127 24 R CA 1.060 57.153 56.100 -0.011 0.000 0.968 24 R CB -0.316 29.974 30.300 -0.018 0.000 0.861 24 R HN 0.385 nan 8.270 nan 0.000 0.440 25 I N 0.169 120.706 120.570 -0.054 0.000 2.353 25 I HA -0.197 3.971 4.170 -0.004 0.000 0.248 25 I C 2.479 178.591 176.117 -0.008 0.000 1.119 25 I CA 1.045 62.275 61.300 -0.117 0.000 1.417 25 I CB -0.193 37.539 38.000 -0.447 0.000 1.078 25 I HN 0.244 nan 8.210 nan 0.000 0.421 26 E N 1.306 121.518 120.200 0.019 0.000 2.072 26 E HA -0.223 4.124 4.350 -0.004 0.000 0.191 26 E C 2.034 178.649 176.600 0.025 0.000 0.985 26 E CA 1.004 57.440 56.400 0.059 0.000 0.801 26 E CB 0.202 29.945 29.700 0.072 0.000 0.750 26 E HN 0.201 nan 8.360 nan 0.000 0.452 27 K N 0.611 121.019 120.400 0.013 0.000 2.209 27 K HA -0.139 4.178 4.320 -0.004 0.000 0.204 27 K C 1.786 178.374 176.600 -0.019 0.000 1.048 27 K CA 0.832 57.117 56.287 -0.003 0.000 0.940 27 K CB -0.077 32.422 32.500 -0.001 0.000 0.729 27 K HN 0.052 nan 8.250 nan 0.000 0.451 28 K N 0.660 121.059 120.400 -0.001 0.000 2.417 28 K HA 0.014 4.331 4.320 -0.004 0.000 0.196 28 K C -0.055 176.399 176.600 -0.243 0.000 1.023 28 K CA 0.128 56.392 56.287 -0.038 0.000 1.122 28 K CB -0.042 32.521 32.500 0.104 0.000 0.850 28 K HN 0.161 nan 8.250 nan 0.000 0.521 29 N N -0.724 117.859 118.700 -0.193 0.000 2.937 29 N HA -0.163 4.575 4.740 -0.004 0.000 0.248 29 N C -1.120 174.160 175.510 -0.383 0.000 1.069 29 N CA -0.125 52.766 53.050 -0.265 0.000 0.822 29 N CB -0.905 37.409 38.487 -0.289 0.000 1.122 29 N HN 0.025 nan 8.380 nan 0.000 0.554 30 F N 1.345 121.276 119.950 -0.031 0.000 2.375 30 F HA 0.423 4.945 4.527 -0.009 0.000 0.333 30 F C 0.904 176.776 175.800 0.120 0.000 1.104 30 F CA -0.039 57.964 58.000 0.005 0.000 1.149 30 F CB 0.832 39.759 39.000 -0.121 0.000 1.190 30 F HN -0.256 nan 8.300 nan 0.000 0.533 31 K N 3.637 124.256 120.400 0.364 0.000 2.221 31 K HA 0.467 4.784 4.320 -0.004 0.000 0.258 31 K C -0.608 176.148 176.600 0.260 0.000 0.944 31 K CA -0.578 55.862 56.287 0.255 0.000 0.823 31 K CB 2.276 34.853 32.500 0.128 0.000 1.113 31 K HN 0.545 nan 8.250 nan 0.000 0.431 32 I N 2.353 123.000 120.570 0.127 0.000 2.533 32 I HA -0.060 4.108 4.170 -0.004 0.000 0.284 32 I C 1.373 177.438 176.117 -0.086 0.000 1.109 32 I CA -0.069 61.167 61.300 -0.105 0.000 1.412 32 I CB 0.621 38.537 38.000 -0.139 0.000 1.396 32 I HN 0.287 nan 8.210 nan 0.000 0.543 33 V N 4.227 124.051 119.914 -0.151 0.000 2.908 33 V HA 0.097 4.215 4.120 -0.004 0.000 0.240 33 V C 0.555 176.530 176.094 -0.198 0.000 1.117 33 V CA 0.933 63.154 62.300 -0.130 0.000 1.133 33 V CB 0.602 32.364 31.823 -0.102 0.000 0.857 33 V HN 0.795 nan 8.190 nan 0.000 0.478 34 S N -0.163 115.337 115.700 -0.334 0.000 2.564 34 S HA 0.801 5.269 4.470 -0.004 0.000 0.274 34 S C -0.760 173.666 174.600 -0.290 0.000 1.124 34 S CA -0.394 57.571 58.200 -0.391 0.000 0.869 34 S CB 2.772 65.448 63.200 -0.873 0.000 1.105 34 S HN 0.253 nan 8.310 nan 0.000 0.472 35 M N 1.592 121.192 119.600 -0.000 0.000 2.520 35 M HA 0.576 5.054 4.480 -0.004 0.000 0.280 35 M C -2.364 174.106 176.300 0.284 0.000 1.232 35 M CA -0.334 55.063 55.300 0.163 0.000 0.892 35 M CB 2.120 34.741 32.600 0.036 0.000 1.728 35 M HN 0.681 nan 8.290 nan 0.000 0.475 36 K N 2.690 123.252 120.400 0.270 0.000 2.565 36 K HA 0.398 4.715 4.320 -0.004 0.000 0.251 36 K C -2.162 174.436 176.600 -0.004 0.000 0.956 36 K CA -0.506 55.809 56.287 0.046 0.000 0.809 36 K CB 1.977 34.445 32.500 -0.054 0.000 1.267 36 K HN 0.594 nan 8.250 nan 0.000 0.438 37 F N 3.758 123.564 119.950 -0.240 0.000 2.410 37 F HA 0.493 5.017 4.527 -0.006 0.000 0.349 37 F C -1.355 174.244 175.800 -0.335 0.000 1.117 37 F CA -0.400 57.511 58.000 -0.148 0.000 1.104 37 F CB 0.599 39.557 39.000 -0.068 0.000 1.122 37 F HN 0.426 nan 8.300 nan 0.000 0.483 38 W N 5.539 126.330 121.300 -0.848 0.000 2.362 38 W HA 0.338 4.994 4.660 -0.007 0.000 0.316 38 W C 1.006 176.887 176.519 -1.063 0.000 1.024 38 W CA -0.616 56.308 57.345 -0.702 0.000 1.270 38 W CB 1.420 30.675 29.460 -0.342 0.000 1.273 38 W HN 0.622 nan 8.180 nan 0.000 0.424 39 S N 1.187 116.466 115.700 -0.701 0.000 2.399 39 S HA -0.089 4.378 4.470 -0.004 0.000 0.231 39 S C 0.568 175.002 174.600 -0.276 0.000 1.022 39 S CA 0.826 58.736 58.200 -0.485 0.000 0.983 39 S CB 0.173 63.298 63.200 -0.126 0.000 0.803 39 S HN 0.474 nan 8.310 nan 0.000 0.480 40 K N 0.356 120.664 120.400 -0.154 0.000 2.565 40 K HA 0.599 4.916 4.320 -0.004 0.000 0.251 40 K C -1.522 175.064 176.600 -0.024 0.000 0.956 40 K CA -0.500 55.726 56.287 -0.103 0.000 0.809 40 K CB 1.864 34.320 32.500 -0.073 0.000 1.267 40 K HN 0.201 nan 8.250 nan 0.000 0.438 41 A N 4.501 127.273 122.820 -0.079 0.000 2.354 41 A HA 0.503 4.820 4.320 -0.004 0.000 0.269 41 A C -2.404 175.104 177.584 -0.126 0.000 1.109 41 A CA -1.419 50.543 52.037 -0.125 0.000 0.800 41 A CB -0.019 18.832 19.000 -0.248 0.000 1.045 41 A HN 0.481 nan 8.150 nan 0.000 0.489 42 P HA 0.129 nan 4.420 nan 0.000 0.267 42 P C 0.739 177.943 177.300 -0.161 0.000 1.209 42 P CA -0.027 62.998 63.100 -0.126 0.000 0.763 42 P CB 0.511 32.134 31.700 -0.128 0.000 0.816 43 R N 4.350 124.785 120.500 -0.108 0.000 2.139 43 R HA -0.243 4.095 4.340 -0.004 0.000 0.243 43 R C 1.967 178.208 176.300 -0.098 0.000 1.145 43 R CA 1.633 57.677 56.100 -0.094 0.000 0.976 43 R CB -0.404 29.859 30.300 -0.062 0.000 0.866 43 R HN 0.523 nan 8.270 nan 0.000 0.449 44 N N 0.127 118.763 118.700 -0.107 0.000 2.021 44 N HA -0.231 4.506 4.740 -0.004 0.000 0.198 44 N C 1.560 176.959 175.510 -0.187 0.000 1.041 44 N CA 1.895 54.876 53.050 -0.115 0.000 0.862 44 N CB -0.063 38.354 38.487 -0.117 0.000 1.048 44 N HN 0.135 nan 8.380 nan 0.000 0.427 45 L N 1.325 122.353 121.223 -0.325 0.000 2.042 45 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 45 L C 2.339 178.940 176.870 -0.448 0.000 1.076 45 L CA 0.918 55.414 54.840 -0.573 0.000 0.749 45 L CB -0.508 40.943 42.059 -1.014 0.000 0.893 45 L HN 0.321 nan 8.230 nan 0.000 0.432 46 I N -0.496 119.923 120.570 -0.252 0.000 2.226 46 I HA -0.254 3.913 4.170 -0.004 0.000 0.245 46 I C 2.449 178.616 176.117 0.083 0.000 1.100 46 I CA 1.414 62.688 61.300 -0.042 0.000 1.374 46 I CB -1.052 36.935 38.000 -0.022 0.000 1.057 46 I HN 0.421 nan 8.210 nan 0.000 0.413 47 E N 0.121 120.352 120.200 0.052 0.000 2.106 47 E HA -0.202 4.146 4.350 -0.004 0.000 0.192 47 E C 2.191 178.908 176.600 0.196 0.000 0.984 47 E CA 0.715 57.240 56.400 0.208 0.000 0.806 47 E CB -0.005 29.811 29.700 0.194 0.000 0.750 47 E HN 0.548 nan 8.360 nan 0.000 0.458 48 Q N -0.164 119.655 119.800 0.031 0.000 1.993 48 Q HA -0.234 4.103 4.340 -0.004 0.000 0.202 48 Q C 2.158 178.160 176.000 0.004 0.000 0.984 48 Q CA 1.747 57.538 55.803 -0.020 0.000 0.837 48 Q CB -0.308 28.345 28.738 -0.142 0.000 0.902 48 Q HN 0.386 nan 8.270 nan 0.000 0.423 49 H N -0.725 118.254 119.070 -0.152 0.000 2.394 49 H HA -0.185 4.368 4.556 -0.004 0.000 0.297 49 H C 0.488 175.726 175.328 -0.150 0.000 1.113 49 H CA 1.739 57.676 56.048 -0.185 0.000 1.277 49 H CB -0.002 29.630 29.762 -0.218 0.000 1.370 49 H HN 0.280 nan 8.280 nan 0.000 0.506 50 Y N 0.641 121.076 120.300 0.226 0.000 2.708 50 Y HA 0.089 4.635 4.550 -0.006 0.000 0.287 50 Y C 1.784 177.940 175.900 0.427 0.000 1.145 50 Y CA -0.378 57.920 58.100 0.331 0.000 1.249 50 Y CB 0.295 38.939 38.460 0.307 0.000 1.152 50 Y HN 0.327 nan 8.280 nan 0.000 0.532 51 K N 0.138 120.737 120.400 0.332 0.000 2.074 51 K HA -0.247 4.070 4.320 -0.004 0.000 0.209 51 K C 0.961 177.626 176.600 0.108 0.000 1.048 51 K CA 2.185 58.578 56.287 0.177 0.000 0.926 51 K CB -0.316 32.224 32.500 0.066 0.000 0.713 51 K HN 0.395 nan 8.250 nan 0.000 0.444 52 E N 0.405 120.686 120.200 0.134 0.000 2.331 52 E HA -0.151 4.196 4.350 -0.004 0.000 0.199 52 E C 1.207 177.752 176.600 -0.092 0.000 1.008 52 E CA 0.873 57.269 56.400 -0.006 0.000 0.843 52 E CB -0.148 29.522 29.700 -0.050 0.000 0.761 52 E HN 0.580 nan 8.360 nan 0.000 0.507 53 H N -0.547 118.601 119.070 0.130 0.000 2.520 53 H HA 0.143 4.697 4.556 -0.004 0.000 0.284 53 H C 1.841 177.042 175.328 -0.212 0.000 1.037 53 H CA 0.581 56.690 56.048 0.101 0.000 1.168 53 H CB 0.548 30.525 29.762 0.359 0.000 1.497 53 H HN 0.153 nan 8.280 nan 0.000 0.547 54 S N 0.646 116.083 115.700 -0.440 0.000 2.442 54 S HA -0.140 4.327 4.470 -0.004 0.000 0.236 54 S C 1.325 175.422 174.600 -0.838 0.000 1.007 54 S CA 1.028 58.449 58.200 -1.299 0.000 0.965 54 S CB -0.006 62.712 63.200 -0.802 0.000 0.773 54 S HN 0.225 nan 8.310 nan 0.000 0.504 55 E N 1.059 121.011 120.200 -0.412 0.000 2.496 55 E HA 0.262 4.609 4.350 -0.004 0.000 0.202 55 E C -0.205 176.276 176.600 -0.198 0.000 1.021 55 E CA -0.141 56.105 56.400 -0.257 0.000 1.015 55 E CB 0.283 29.878 29.700 -0.175 0.000 1.102 55 E HN 0.485 nan 8.360 nan 0.000 0.452 56 Q N -0.665 118.987 119.800 -0.247 0.000 2.215 56 Q HA 0.237 4.574 4.340 -0.004 0.000 0.256 56 Q C 1.217 177.067 176.000 -0.251 0.000 0.972 56 Q CA -0.154 55.462 55.803 -0.312 0.000 0.889 56 Q CB 1.656 29.967 28.738 -0.711 0.000 1.281 56 Q HN 0.180 nan 8.270 nan 0.000 0.456 57 S N 0.890 116.491 115.700 -0.165 0.000 2.365 57 S HA -0.261 4.206 4.470 -0.004 0.000 0.225 57 S C 1.691 176.284 174.600 -0.011 0.000 1.039 57 S CA 2.160 60.336 58.200 -0.040 0.000 1.033 57 S CB -0.854 62.370 63.200 0.039 0.000 0.887 57 S HN 0.729 nan 8.310 nan 0.000 0.447 58 Y N -0.001 120.348 120.300 0.081 0.000 2.578 58 Y HA 0.363 4.912 4.550 -0.003 0.000 0.297 58 Y C 1.772 177.702 175.900 0.050 0.000 1.176 58 Y CA -0.827 57.299 58.100 0.042 0.000 1.315 58 Y CB -1.000 37.464 38.460 0.006 0.000 1.031 58 Y HN 0.219 nan 8.280 nan 0.000 0.524 59 F N 2.184 121.979 119.950 -0.259 0.000 2.091 59 F HA -0.272 4.253 4.527 -0.004 0.000 0.299 59 F C 1.798 177.589 175.800 -0.015 0.000 1.103 59 F CA 2.115 60.028 58.000 -0.146 0.000 1.228 59 F CB -0.194 38.709 39.000 -0.161 0.000 0.984 59 F HN 0.078 nan 8.300 nan 0.000 0.477 60 N N 0.319 118.998 118.700 -0.036 0.000 2.250 60 N HA -0.132 4.605 4.740 -0.004 0.000 0.181 60 N C 1.377 176.838 175.510 -0.083 0.000 1.017 60 N CA 1.289 54.275 53.050 -0.108 0.000 0.866 60 N CB -0.575 37.927 38.487 0.025 0.000 0.985 60 N HN 0.360 nan 8.380 nan 0.000 0.429 61 D N 1.082 121.476 120.400 -0.011 0.000 2.123 61 D HA -0.133 4.504 4.640 -0.004 0.000 0.196 61 D C 2.051 178.364 176.300 0.023 0.000 0.992 61 D CA 0.528 54.538 54.000 0.016 0.000 0.833 61 D CB -0.189 40.634 40.800 0.039 0.000 0.954 61 D HN 0.165 nan 8.370 nan 0.000 0.455 62 L N 0.615 121.832 121.223 -0.011 0.000 2.056 62 L HA -0.102 4.235 4.340 -0.004 0.000 0.207 62 L C 2.172 179.005 176.870 -0.062 0.000 1.078 62 L CA 1.532 56.361 54.840 -0.017 0.000 0.749 62 L CB -0.604 41.378 42.059 -0.129 0.000 0.901 62 L HN 0.006 nan 8.230 nan 0.000 0.433 63 C N 0.053 119.219 119.300 -0.223 0.000 2.446 63 C HA -0.112 4.345 4.460 -0.004 0.000 0.277 63 C C 2.342 177.273 174.990 -0.097 0.000 1.275 63 C CA 0.623 59.517 59.018 -0.207 0.000 1.727 63 C CB -1.111 26.412 27.740 -0.362 0.000 2.010 63 C HN 0.590 nan 8.230 nan 0.000 0.486 64 D N 0.333 120.701 120.400 -0.054 0.000 2.087 64 D HA -0.171 4.467 4.640 -0.004 0.000 0.192 64 D C 1.747 178.073 176.300 0.043 0.000 0.993 64 D CA 1.337 55.335 54.000 -0.003 0.000 0.828 64 D CB -0.698 40.114 40.800 0.021 0.000 0.968 64 D HN 0.573 nan 8.370 nan 0.000 0.448 65 F N 0.865 120.782 119.950 -0.056 0.000 2.091 65 F HA -0.254 4.268 4.527 -0.008 0.000 0.299 65 F C 2.168 177.951 175.800 -0.029 0.000 1.103 65 F CA 1.259 59.237 58.000 -0.037 0.000 1.228 65 F CB -0.059 38.917 39.000 -0.039 0.000 0.984 65 F HN -0.169 nan 8.300 nan 0.000 0.477 66 M N 0.808 120.207 119.600 -0.335 0.000 2.358 66 M HA -0.080 4.397 4.480 -0.004 0.000 0.264 66 M C 1.845 177.969 176.300 -0.293 0.000 1.064 66 M CA 1.297 56.350 55.300 -0.412 0.000 1.093 66 M CB -1.339 31.175 32.600 -0.145 0.000 1.401 66 M HN 0.339 nan 8.290 nan 0.000 0.440 67 V N -2.885 116.913 119.914 -0.194 0.000 3.483 67 V HA 0.177 4.294 4.120 -0.004 0.000 0.301 67 V C 1.694 177.716 176.094 -0.120 0.000 1.389 67 V CA 0.685 62.897 62.300 -0.146 0.000 1.101 67 V CB -0.859 30.903 31.823 -0.101 0.000 0.971 67 V HN 0.413 nan 8.190 nan 0.000 0.434 68 S N -0.099 115.528 115.700 -0.123 0.000 2.561 68 S HA 0.526 4.994 4.470 -0.004 0.000 0.225 68 S C 0.919 175.482 174.600 -0.061 0.000 0.977 68 S CA 0.640 58.810 58.200 -0.050 0.000 0.926 68 S CB -0.076 63.147 63.200 0.038 0.000 0.769 68 S HN 1.334 nan 8.310 nan 0.000 0.533 69 G N 0.307 109.030 108.800 -0.129 0.000 2.430 69 G HA2 0.521 4.478 3.960 -0.004 0.000 0.300 69 G HA3 0.521 4.478 3.960 -0.004 0.000 0.300 69 G C -3.579 171.166 174.900 -0.258 0.000 1.330 69 G CA -1.133 43.883 45.100 -0.140 0.000 0.813 69 G HN 0.065 nan 8.290 nan 0.000 0.487 70 P HA 0.490 nan 4.420 nan 0.000 0.271 70 P C -0.271 176.666 177.300 -0.604 0.000 1.233 70 P CA -0.054 62.615 63.100 -0.720 0.000 0.789 70 P CB 0.692 31.682 31.700 -1.184 0.000 0.951 71 I N -2.568 117.742 120.570 -0.433 0.000 3.006 71 I HA 0.610 4.778 4.170 -0.004 0.000 0.306 71 I C -1.385 174.802 176.117 0.117 0.000 1.250 71 I CA -1.218 60.061 61.300 -0.035 0.000 0.996 71 I CB 2.190 40.081 38.000 -0.182 0.000 1.261 71 I HN 0.067 nan 8.210 nan 0.000 0.442 72 I N 3.145 123.879 120.570 0.273 0.000 2.433 72 I HA 0.437 4.604 4.170 -0.004 0.000 0.292 72 I C -0.240 175.908 176.117 0.052 0.000 1.001 72 I CA -0.537 60.929 61.300 0.275 0.000 1.119 72 I CB 2.286 40.503 38.000 0.361 0.000 1.289 72 I HN 0.777 nan 8.210 nan 0.000 0.438 73 S N 7.136 122.883 115.700 0.079 0.000 2.437 73 S HA 0.779 5.246 4.470 -0.004 0.000 0.305 73 S C -0.739 173.993 174.600 0.220 0.000 1.109 73 S CA -0.628 57.520 58.200 -0.087 0.000 1.099 73 S CB 0.943 63.940 63.200 -0.339 0.000 1.004 73 S HN 0.452 nan 8.310 nan 0.000 0.475 74 I N 2.626 123.252 120.570 0.093 0.000 2.545 74 I HA 0.416 4.583 4.170 -0.004 0.000 0.292 74 I C -0.881 175.160 176.117 -0.126 0.000 1.040 74 I CA -1.285 59.975 61.300 -0.066 0.000 1.068 74 I CB 2.323 40.128 38.000 -0.326 0.000 1.251 74 I HN 0.382 nan 8.210 nan 0.000 0.424 75 V N 6.125 125.855 119.914 -0.306 0.000 2.383 75 V HA 0.323 4.440 4.120 -0.004 0.000 0.275 75 V C -0.626 175.302 176.094 -0.277 0.000 1.036 75 V CA -0.382 61.772 62.300 -0.244 0.000 0.889 75 V CB 0.697 32.312 31.823 -0.347 0.000 0.985 75 V HN 0.441 nan 8.190 nan 0.000 0.459 76 Y N 2.776 123.059 120.300 -0.028 0.000 2.453 76 Y HA 0.625 5.171 4.550 -0.006 0.000 0.326 76 Y C 0.402 176.321 175.900 0.032 0.000 1.186 76 Y CA -0.473 57.628 58.100 0.001 0.000 1.200 76 Y CB 1.755 40.193 38.460 -0.036 0.000 1.247 76 Y HN 0.608 nan 8.280 nan 0.000 0.482 77 E N 0.674 121.063 120.200 0.314 0.000 2.331 77 E HA 0.662 5.009 4.350 -0.004 0.000 0.275 77 E C -1.097 175.711 176.600 0.347 0.000 0.895 77 E CA -0.641 55.906 56.400 0.245 0.000 0.753 77 E CB 2.206 31.986 29.700 0.132 0.000 1.216 77 E HN 0.861 nan 8.360 nan 0.000 0.434 78 G N 1.164 110.155 108.800 0.317 0.000 2.339 78 G HA2 0.093 4.051 3.960 -0.004 0.000 0.302 78 G HA3 0.093 4.051 3.960 -0.004 0.000 0.302 78 G C -1.024 174.024 174.900 0.247 0.000 1.425 78 G CA -0.678 44.564 45.100 0.237 0.000 0.899 78 G HN 0.393 nan 8.290 nan 0.000 0.619 79 T N 0.840 115.452 114.554 0.097 0.000 2.822 79 T HA 0.319 4.666 4.350 -0.004 0.000 0.288 79 T C 0.711 175.532 174.700 0.201 0.000 0.991 79 T CA 1.977 64.136 62.100 0.099 0.000 1.176 79 T CB 0.408 69.287 68.868 0.020 0.000 0.951 79 T HN 1.271 nan 8.240 nan 0.000 0.526 80 D N 1.346 121.839 120.400 0.154 0.000 2.800 80 D HA -0.235 4.402 4.640 -0.004 0.000 0.232 80 D C 1.147 177.548 176.300 0.168 0.000 1.137 80 D CA 0.831 54.913 54.000 0.137 0.000 0.718 80 D CB -1.043 39.827 40.800 0.117 0.000 1.084 80 D HN 0.689 nan 8.370 nan 0.000 0.432 81 A N -0.304 122.622 122.820 0.177 0.000 1.908 81 A HA -0.143 4.174 4.320 -0.004 0.000 0.218 81 A C 2.368 179.842 177.584 -0.183 0.000 1.181 81 A CA 1.609 53.630 52.037 -0.027 0.000 0.627 81 A CB -0.441 18.577 19.000 0.031 0.000 0.818 81 A HN 0.545 nan 8.150 nan 0.000 0.445 82 I N -0.737 119.797 120.570 -0.060 0.000 2.179 82 I HA -0.224 3.943 4.170 -0.004 0.000 0.242 82 I C 2.887 178.961 176.117 -0.072 0.000 1.088 82 I CA 1.672 62.937 61.300 -0.059 0.000 1.357 82 I CB -0.284 37.712 38.000 -0.007 0.000 1.051 82 I HN 0.447 nan 8.210 nan 0.000 0.409 83 S N 0.615 116.294 115.700 -0.036 0.000 2.357 83 S HA -0.129 4.339 4.470 -0.004 0.000 0.221 83 S C 2.142 176.718 174.600 -0.039 0.000 1.031 83 S CA 0.987 59.172 58.200 -0.025 0.000 0.982 83 S CB -0.042 63.161 63.200 0.005 0.000 0.853 83 S HN 0.207 nan 8.310 nan 0.000 0.458 84 K N 1.107 121.490 120.400 -0.029 0.000 2.057 84 K HA 0.040 4.357 4.320 -0.004 0.000 0.207 84 K C 2.089 178.611 176.600 -0.129 0.000 1.049 84 K CA 1.310 57.594 56.287 -0.006 0.000 0.931 84 K CB -0.719 31.898 32.500 0.195 0.000 0.714 84 K HN 0.497 nan 8.250 nan 0.000 0.440 85 I N 0.773 121.151 120.570 -0.321 0.000 2.394 85 I HA -0.205 3.962 4.170 -0.004 0.000 0.251 85 I C 2.630 178.635 176.117 -0.186 0.000 1.136 85 I CA 0.701 61.790 61.300 -0.353 0.000 1.425 85 I CB -0.155 37.536 38.000 -0.515 0.000 1.079 85 I HN 0.117 nan 8.210 nan 0.000 0.425 86 R N 1.036 121.453 120.500 -0.138 0.000 2.081 86 R HA -0.137 4.201 4.340 -0.004 0.000 0.235 86 R C 2.391 178.652 176.300 -0.065 0.000 1.131 86 R CA 1.478 57.522 56.100 -0.093 0.000 0.960 86 R CB -0.319 29.940 30.300 -0.069 0.000 0.856 86 R HN 0.393 nan 8.270 nan 0.000 0.436 87 R N 0.046 120.515 120.500 -0.051 0.000 2.075 87 R HA -0.104 4.233 4.340 -0.004 0.000 0.232 87 R C 2.276 178.557 176.300 -0.032 0.000 1.126 87 R CA 0.860 56.943 56.100 -0.029 0.000 0.963 87 R CB -0.404 29.889 30.300 -0.012 0.000 0.858 87 R HN 0.041 nan 8.270 nan 0.000 0.435 88 L N 1.630 122.825 121.223 -0.046 0.000 2.042 88 L HA -0.252 4.085 4.340 -0.004 0.000 0.210 88 L C 2.621 179.463 176.870 -0.047 0.000 1.076 88 L CA 1.830 56.643 54.840 -0.045 0.000 0.749 88 L CB -0.830 41.186 42.059 -0.072 0.000 0.893 88 L HN 0.272 nan 8.230 nan 0.000 0.432 89 Q N -0.881 118.884 119.800 -0.059 0.000 2.046 89 Q HA 0.000 4.338 4.340 -0.004 0.000 0.200 89 Q C 1.411 177.394 176.000 -0.029 0.000 0.975 89 Q CA 1.215 56.991 55.803 -0.045 0.000 0.836 89 Q CB -0.170 28.534 28.738 -0.056 0.000 0.896 89 Q HN 0.484 nan 8.270 nan 0.000 0.428 90 G N 1.326 110.109 108.800 -0.029 0.000 2.582 90 G HA2 -0.388 3.569 3.960 -0.004 0.000 0.288 90 G HA3 -0.388 3.569 3.960 -0.004 0.000 0.288 90 G C -0.412 174.480 174.900 -0.014 0.000 1.247 90 G CA 0.280 45.368 45.100 -0.019 0.000 0.972 90 G HN 0.884 nan 8.290 nan 0.000 0.557 91 N N -1.615 117.078 118.700 -0.011 0.000 2.732 91 N HA 0.529 5.266 4.740 -0.004 0.000 0.259 91 N C 0.961 176.464 175.510 -0.012 0.000 1.402 91 N CA -0.299 52.744 53.050 -0.011 0.000 0.829 91 N CB 0.648 39.129 38.487 -0.009 0.000 1.495 91 N HN 1.346 nan 8.380 nan 0.000 0.511 92 I N -2.264 118.296 120.570 -0.015 0.000 3.241 92 I HA 0.044 4.212 4.170 -0.004 0.000 0.280 92 I C 0.288 176.397 176.117 -0.014 0.000 1.320 92 I CA 0.865 62.155 61.300 -0.016 0.000 1.413 92 I CB -0.354 37.632 38.000 -0.023 0.000 1.060 92 I HN 0.401 nan 8.210 nan 0.000 0.500 93 L N 0.636 121.852 121.223 -0.012 0.000 2.354 93 L HA 0.153 4.491 4.340 -0.004 0.000 0.212 93 L C 0.528 177.394 176.870 -0.008 0.000 1.091 93 L CA 0.447 55.281 54.840 -0.010 0.000 0.828 93 L CB -0.003 42.051 42.059 -0.008 0.000 0.973 93 L HN 0.192 nan 8.230 nan 0.000 0.461 94 T N 1.228 115.777 114.554 -0.008 0.000 2.832 94 T HA 0.335 4.683 4.350 -0.004 0.000 0.313 94 T C -2.428 172.268 174.700 -0.007 0.000 1.035 94 T CA -1.418 60.678 62.100 -0.006 0.000 0.950 94 T CB 1.020 69.885 68.868 -0.006 0.000 0.984 94 T HN -0.171 nan 8.240 nan 0.000 0.486 95 P HA 0.344 nan 4.420 nan 0.000 0.269 95 P C 1.191 178.488 177.300 -0.006 0.000 1.215 95 P CA 0.675 63.772 63.100 -0.006 0.000 0.780 95 P CB 0.487 32.184 31.700 -0.005 0.000 0.898 96 G N 0.269 109.065 108.800 -0.006 0.000 2.284 96 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.216 96 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.216 96 G C 0.347 175.242 174.900 -0.007 0.000 1.009 96 G CA 0.286 45.383 45.100 -0.005 0.000 0.625 96 G HN 0.849 nan 8.290 nan 0.000 0.501 97 T N -1.125 113.424 114.554 -0.009 0.000 2.923 97 T HA 0.751 5.098 4.350 -0.004 0.000 0.281 97 T C 1.667 176.360 174.700 -0.013 0.000 0.995 97 T CA -0.131 61.962 62.100 -0.012 0.000 0.985 97 T CB 1.713 70.573 68.868 -0.014 0.000 1.114 97 T HN 0.181 nan 8.240 nan 0.000 0.548 98 I N 0.378 120.938 120.570 -0.016 0.000 2.142 98 I HA -0.145 4.022 4.170 -0.004 0.000 0.240 98 I C 3.100 179.211 176.117 -0.009 0.000 1.078 98 I CA 1.351 62.643 61.300 -0.014 0.000 1.343 98 I CB -0.316 37.674 38.000 -0.018 0.000 1.046 98 I HN 0.644 nan 8.210 nan 0.000 0.405 99 R N 0.513 121.007 120.500 -0.009 0.000 2.092 99 R HA -0.075 4.262 4.340 -0.004 0.000 0.231 99 R C 2.411 178.706 176.300 -0.009 0.000 1.119 99 R CA 1.266 57.362 56.100 -0.007 0.000 0.970 99 R CB -0.665 29.631 30.300 -0.007 0.000 0.864 99 R HN 0.462 nan 8.270 nan 0.000 0.440 100 G N 1.083 109.877 108.800 -0.010 0.000 2.422 100 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.218 100 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.218 100 G C 0.853 175.747 174.900 -0.009 0.000 1.146 100 G CA 0.976 46.070 45.100 -0.010 0.000 0.769 100 G HN 0.217 nan 8.290 nan 0.000 0.547 101 D N -0.275 120.120 120.400 -0.008 0.000 2.240 101 D HA 0.104 4.741 4.640 -0.004 0.000 0.206 101 D C 2.411 178.707 176.300 -0.007 0.000 0.963 101 D CA 0.443 54.439 54.000 -0.008 0.000 0.863 101 D CB 0.278 41.073 40.800 -0.007 0.000 0.973 101 D HN 0.361 nan 8.370 nan 0.000 0.501 102 L N -0.730 120.488 121.223 -0.007 0.000 2.717 102 L HA 0.422 4.760 4.340 -0.004 0.000 0.239 102 L C 0.761 177.628 176.870 -0.005 0.000 1.086 102 L CA -0.128 54.708 54.840 -0.006 0.000 0.897 102 L CB 0.506 42.562 42.059 -0.005 0.000 1.214 102 L HN -0.172 nan 8.230 nan 0.000 0.508 103 A N 0.170 122.985 122.820 -0.007 0.000 2.354 103 A HA 0.657 4.974 4.320 -0.004 0.000 0.321 103 A C -0.399 177.173 177.584 -0.020 0.000 1.125 103 A CA -0.246 51.784 52.037 -0.011 0.000 0.799 103 A CB 1.267 20.263 19.000 -0.007 0.000 1.293 103 A HN 0.089 nan 8.150 nan 0.000 0.452 104 N N -0.013 118.669 118.700 -0.029 0.000 2.545 104 N HA 0.228 4.966 4.740 -0.004 0.000 0.283 104 N C -1.634 173.847 175.510 -0.048 0.000 1.596 104 N CA -0.025 53.005 53.050 -0.033 0.000 0.862 104 N CB 0.458 38.929 38.487 -0.027 0.000 1.422 104 N HN 0.721 nan 8.380 nan 0.000 0.489 105 D N -1.197 119.165 120.400 -0.063 0.000 2.661 105 D HA 0.303 4.940 4.640 -0.004 0.000 0.228 105 D C 1.319 177.557 176.300 -0.103 0.000 1.210 105 D CA -0.593 53.352 54.000 -0.091 0.000 0.826 105 D CB 1.537 42.261 40.800 -0.126 0.000 1.542 105 D HN 0.069 nan 8.370 nan 0.000 0.447 106 I N -0.209 120.291 120.570 -0.116 0.000 2.676 106 I HA 0.112 4.280 4.170 -0.004 0.000 0.259 106 I C 1.972 177.977 176.117 -0.186 0.000 1.194 106 I CA 0.424 61.643 61.300 -0.135 0.000 1.473 106 I CB 0.027 37.948 38.000 -0.132 0.000 1.096 106 I HN 0.209 nan 8.210 nan 0.000 0.443 107 R N 1.512 121.879 120.500 -0.221 0.000 2.098 107 R HA 0.171 4.509 4.340 -0.004 0.000 0.203 107 R C 0.404 176.468 176.300 -0.394 0.000 1.166 107 R CA 0.096 56.019 56.100 -0.295 0.000 1.090 107 R CB 0.429 30.532 30.300 -0.328 0.000 0.992 107 R HN 0.325 nan 8.270 nan 0.000 0.477 108 E N 2.662 122.555 120.200 -0.512 0.000 1.814 108 E HA 0.024 4.372 4.350 -0.004 0.000 0.264 108 E C -0.794 175.728 176.600 -0.129 0.000 1.179 108 E CA -0.059 56.034 56.400 -0.510 0.000 0.972 108 E CB 0.369 29.765 29.700 -0.506 0.000 1.077 108 E HN 0.384 nan 8.360 nan 0.000 0.417 109 N N 3.657 122.362 118.700 0.008 0.000 2.365 109 N HA 0.119 4.856 4.740 -0.004 0.000 0.257 109 N C 0.640 176.201 175.510 0.085 0.000 1.287 109 N CA -0.412 52.658 53.050 0.033 0.000 0.882 109 N CB 0.123 38.614 38.487 0.007 0.000 1.250 109 N HN 0.480 nan 8.380 nan 0.000 0.507 110 L N -1.837 119.470 121.223 0.140 0.000 3.737 110 L HA -0.281 4.056 4.340 -0.004 0.000 0.370 110 L C 0.063 176.996 176.870 0.105 0.000 0.709 110 L CA 1.733 56.641 54.840 0.113 0.000 2.983 110 L CB -1.031 41.059 42.059 0.052 0.000 0.704 110 L HN 0.482 nan 8.230 nan 0.000 0.728 111 I N -1.577 119.057 120.570 0.108 0.000 2.841 111 I HA 0.460 4.628 4.170 -0.004 0.000 0.298 111 I C -0.895 175.310 176.117 0.148 0.000 1.304 111 I CA -0.670 60.690 61.300 0.099 0.000 1.019 111 I CB 2.187 40.217 38.000 0.050 0.000 1.282 111 I HN 0.170 nan 8.210 nan 0.000 0.432 112 H N 5.835 124.938 119.070 0.055 0.000 2.572 112 H HA 0.870 5.423 4.556 -0.005 0.000 0.359 112 H C -1.469 173.899 175.328 0.067 0.000 1.134 112 H CA -0.299 55.803 56.048 0.090 0.000 1.187 112 H CB 1.936 31.771 29.762 0.122 0.000 1.597 112 H HN 0.742 nan 8.280 nan 0.000 0.524 113 A N 3.290 125.769 122.820 -0.569 0.000 2.422 113 A HA 0.482 4.800 4.320 -0.004 0.000 0.302 113 A C -0.605 176.722 177.584 -0.429 0.000 1.041 113 A CA -0.792 51.062 52.037 -0.306 0.000 0.708 113 A CB 1.350 20.254 19.000 -0.160 0.000 1.257 113 A HN 0.753 nan 8.150 nan 0.000 0.414 114 S N 1.004 116.664 115.700 -0.066 0.000 2.563 114 S HA 0.156 4.623 4.470 -0.004 0.000 0.284 114 S C 0.654 175.239 174.600 -0.026 0.000 1.331 114 S CA 0.746 58.973 58.200 0.045 0.000 1.047 114 S CB 0.487 63.758 63.200 0.119 0.000 0.859 114 S HN 0.822 nan 8.310 nan 0.000 0.514 115 D N -0.603 119.802 120.400 0.009 0.000 2.407 115 D HA 0.103 4.740 4.640 -0.004 0.000 0.208 115 D C 0.437 176.748 176.300 0.017 0.000 1.083 115 D CA -0.047 53.954 54.000 0.002 0.000 0.844 115 D CB 0.056 40.866 40.800 0.016 0.000 0.967 115 D HN 0.412 nan 8.370 nan 0.000 0.506 116 S N -1.527 114.191 115.700 0.031 0.000 2.638 116 S HA 0.376 4.844 4.470 -0.004 0.000 0.274 116 S C 0.525 175.147 174.600 0.035 0.000 1.157 116 S CA -0.738 57.480 58.200 0.029 0.000 0.826 116 S CB 1.958 65.176 63.200 0.030 0.000 1.139 116 S HN -0.153 nan 8.310 nan 0.000 0.474 117 E N 0.287 120.506 120.200 0.032 0.000 2.160 117 E HA -0.157 4.191 4.350 -0.004 0.000 0.195 117 E C 0.712 177.336 176.600 0.040 0.000 0.991 117 E CA 1.715 58.137 56.400 0.036 0.000 0.810 117 E CB -0.026 29.693 29.700 0.031 0.000 0.742 117 E HN 0.607 nan 8.360 nan 0.000 0.466 118 D N -0.652 119.770 120.400 0.036 0.000 2.137 118 D HA -0.091 4.546 4.640 -0.004 0.000 0.202 118 D C 2.148 178.474 176.300 0.043 0.000 0.970 118 D CA 1.408 55.429 54.000 0.035 0.000 0.837 118 D CB -0.263 40.553 40.800 0.026 0.000 0.981 118 D HN 0.139 nan 8.370 nan 0.000 0.475 119 S N 0.782 116.511 115.700 0.048 0.000 2.423 119 S HA 0.018 4.485 4.470 -0.004 0.000 0.231 119 S C 2.117 176.769 174.600 0.087 0.000 1.014 119 S CA 0.866 59.101 58.200 0.058 0.000 0.965 119 S CB -0.125 63.114 63.200 0.065 0.000 0.785 119 S HN 0.234 nan 8.310 nan 0.000 0.495 120 A N 1.995 124.868 122.820 0.088 0.000 1.855 120 A HA 0.061 4.379 4.320 -0.004 0.000 0.215 120 A C 2.406 180.058 177.584 0.112 0.000 1.191 120 A CA 1.643 53.745 52.037 0.109 0.000 0.613 120 A CB -1.229 17.820 19.000 0.083 0.000 0.829 120 A HN 0.406 nan 8.150 nan 0.000 0.442 121 V N 0.774 120.738 119.914 0.084 0.000 2.332 121 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 121 V C 2.411 178.557 176.094 0.087 0.000 1.055 121 V CA 2.539 64.887 62.300 0.080 0.000 1.038 121 V CB -0.808 31.050 31.823 0.057 0.000 0.651 121 V HN 0.690 nan 8.190 nan 0.000 0.450 122 D N -0.106 120.338 120.400 0.073 0.000 2.117 122 D HA -0.153 4.484 4.640 -0.004 0.000 0.198 122 D C 2.187 178.537 176.300 0.083 0.000 0.982 122 D CA 1.469 55.504 54.000 0.057 0.000 0.828 122 D CB -0.026 40.792 40.800 0.030 0.000 0.967 122 D HN 0.556 nan 8.370 nan 0.000 0.464 123 E N -0.231 120.047 120.200 0.131 0.000 2.072 123 E HA -0.064 4.283 4.350 -0.004 0.000 0.190 123 E C 2.408 179.235 176.600 0.377 0.000 0.982 123 E CA 0.420 56.966 56.400 0.244 0.000 0.803 123 E CB 0.030 29.904 29.700 0.290 0.000 0.755 123 E HN 0.363 nan 8.360 nan 0.000 0.453 124 I N 0.967 121.729 120.570 0.320 0.000 2.248 124 I HA -0.305 3.862 4.170 -0.004 0.000 0.248 124 I C 2.271 178.600 176.117 0.352 0.000 1.107 124 I CA 0.926 62.455 61.300 0.381 0.000 1.373 124 I CB -0.192 37.951 38.000 0.238 0.000 1.055 124 I HN 0.031 nan 8.210 nan 0.000 0.418 125 S N 0.537 116.358 115.700 0.202 0.000 2.406 125 S HA -0.024 4.443 4.470 -0.004 0.000 0.228 125 S C 1.949 176.580 174.600 0.051 0.000 1.020 125 S CA 0.882 59.158 58.200 0.127 0.000 0.965 125 S CB -0.125 63.119 63.200 0.073 0.000 0.798 125 S HN 0.333 nan 8.310 nan 0.000 0.488 126 I N -0.528 120.032 120.570 -0.016 0.000 2.179 126 I HA -0.204 3.963 4.170 -0.004 0.000 0.242 126 I C 1.936 177.819 176.117 -0.390 0.000 1.088 126 I CA 1.464 62.604 61.300 -0.267 0.000 1.357 126 I CB -0.351 37.392 38.000 -0.429 0.000 1.051 126 I HN 0.404 nan 8.210 nan 0.000 0.409 127 W N -0.388 120.886 121.300 -0.044 0.000 2.640 127 W HA 0.066 4.726 4.660 0.001 0.000 0.268 127 W C 0.587 176.795 176.519 -0.518 0.000 1.263 127 W CA -0.063 57.127 57.345 -0.258 0.000 1.344 127 W CB 0.100 29.413 29.460 -0.246 0.000 1.093 127 W HN -0.118 nan 8.180 nan 0.000 0.603 128 F N 0.773 120.891 119.950 0.281 0.000 2.564 128 F HA 0.294 4.817 4.527 -0.006 0.000 0.329 128 F C -1.526 174.343 175.800 0.116 0.000 1.458 128 F CA -2.178 55.940 58.000 0.197 0.000 1.117 128 F CB 0.296 39.400 39.000 0.174 0.000 1.383 128 F HN -0.283 nan 8.300 nan 0.000 0.571 129 P HA -0.212 nan 4.420 nan 0.000 0.216 129 P C 0.710 178.074 177.300 0.108 0.000 1.150 129 P CA 1.328 64.487 63.100 0.098 0.000 0.843 129 P CB 0.171 31.895 31.700 0.041 0.000 0.787 130 E N 0.000 120.275 120.200 0.125 0.000 2.725 130 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 130 E CA 0.000 56.464 56.400 0.106 0.000 0.976 130 E CB 0.000 29.766 29.700 0.110 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440