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 3ecl_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.060 176.094 -0.057 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 L N 3.543 124.689 121.223 -0.129 0.000 2.417 2 L HA 0.570 4.799 4.340 -0.185 0.000 0.268 2 L C 1.086 177.858 176.870 -0.163 0.000 1.158 2 L CA 0.836 55.459 54.840 -0.361 0.000 0.819 2 L CB 1.415 42.790 42.059 -1.139 0.000 1.112 2 L HN 0.970 nan 8.230 nan 0.000 0.458 3 S N 1.085 116.696 115.700 -0.148 0.000 2.624 3 S HA 0.192 4.551 4.470 -0.185 0.000 0.263 3 S C 0.921 175.570 174.600 0.081 0.000 1.287 3 S CA -0.609 57.586 58.200 -0.009 0.000 0.990 3 S CB 0.753 63.941 63.200 -0.020 0.000 0.950 3 S HN 0.594 nan 8.310 nan 0.000 0.561 4 E N 1.412 121.708 120.200 0.159 0.000 2.085 4 E HA -0.096 4.143 4.350 -0.185 0.000 0.194 4 E C 2.169 178.864 176.600 0.157 0.000 0.994 4 E CA 1.552 58.082 56.400 0.217 0.000 0.801 4 E CB -1.126 28.659 29.700 0.141 0.000 0.743 4 E HN 0.899 nan 8.360 nan 0.000 0.453 5 G N 1.200 110.045 108.800 0.074 0.000 2.418 5 G HA2 -0.283 3.566 3.960 -0.185 0.000 0.217 5 G HA3 -0.283 3.566 3.960 -0.185 0.000 0.217 5 G C 1.471 176.386 174.900 0.025 0.000 1.158 5 G CA 0.822 45.948 45.100 0.044 0.000 0.771 5 G HN 0.291 nan 8.290 nan 0.000 0.545 6 E N -0.302 119.874 120.200 -0.040 0.000 2.051 6 E HA -0.147 4.092 4.350 -0.185 0.000 0.192 6 E C 2.213 178.759 176.600 -0.091 0.000 0.991 6 E CA 0.954 57.277 56.400 -0.129 0.000 0.799 6 E CB -0.236 29.301 29.700 -0.272 0.000 0.748 6 E HN 0.720 nan 8.360 nan 0.000 0.449 7 W N 1.376 122.697 121.300 0.035 0.000 2.342 7 W HA -0.203 4.296 4.660 -0.269 0.000 0.297 7 W C 2.584 179.140 176.519 0.062 0.000 1.213 7 W CA 0.889 58.260 57.345 0.043 0.000 1.251 7 W CB -0.109 29.371 29.460 0.034 0.000 1.136 7 W HN 0.174 nan 8.180 nan 0.000 0.526 8 Q N 0.521 120.485 119.800 0.273 0.000 2.124 8 Q HA -0.205 4.024 4.340 -0.185 0.000 0.202 8 Q C 2.092 178.210 176.000 0.197 0.000 0.977 8 Q CA 1.536 57.461 55.803 0.202 0.000 0.850 8 Q CB -0.374 28.439 28.738 0.126 0.000 0.901 8 Q HN 0.371 nan 8.270 nan 0.000 0.429 9 L N -0.561 120.751 121.223 0.148 0.000 2.046 9 L HA -0.194 4.035 4.340 -0.185 0.000 0.208 9 L C 2.357 179.372 176.870 0.242 0.000 1.077 9 L CA 0.779 55.714 54.840 0.158 0.000 0.747 9 L CB -0.449 41.656 42.059 0.076 0.000 0.896 9 L HN 0.139 nan 8.230 nan 0.000 0.432 10 V N 0.173 120.224 119.914 0.228 0.000 2.261 10 V HA -0.291 3.718 4.120 -0.185 0.000 0.246 10 V C 2.281 178.569 176.094 0.323 0.000 1.047 10 V CA 1.782 64.249 62.300 0.279 0.000 1.015 10 V CB -0.345 31.632 31.823 0.258 0.000 0.642 10 V HN 0.360 nan 8.190 nan 0.000 0.446 11 L N -0.982 120.428 121.223 0.312 0.000 2.313 11 L HA -0.082 4.147 4.340 -0.185 0.000 0.214 11 L C 2.439 179.454 176.870 0.241 0.000 1.119 11 L CA 1.064 56.072 54.840 0.278 0.000 0.809 11 L CB -0.656 41.532 42.059 0.216 0.000 0.933 11 L HN 0.451 nan 8.230 nan 0.000 0.449 12 H N -0.407 118.755 119.070 0.153 0.000 2.326 12 H HA -0.150 4.294 4.556 -0.187 0.000 0.301 12 H C 2.162 177.527 175.328 0.061 0.000 1.081 12 H CA 1.882 57.987 56.048 0.096 0.000 1.334 12 H CB 0.067 29.881 29.762 0.088 0.000 1.385 12 H HN 0.020 nan 8.280 nan 0.000 0.504 13 V N 0.341 120.329 119.914 0.125 0.000 2.427 13 V HA -0.183 3.826 4.120 -0.185 0.000 0.248 13 V C 2.115 178.117 176.094 -0.154 0.000 1.051 13 V CA 1.778 64.063 62.300 -0.024 0.000 1.048 13 V CB -0.556 31.367 31.823 0.166 0.000 0.666 13 V HN 0.698 nan 8.190 nan 0.000 0.456 14 W N 0.422 121.645 121.300 -0.129 0.000 2.374 14 W HA -0.182 4.376 4.660 -0.171 0.000 0.288 14 W C 2.275 178.665 176.519 -0.216 0.000 1.218 14 W CA 1.636 58.882 57.345 -0.165 0.000 1.245 14 W CB -0.243 29.174 29.460 -0.071 0.000 1.126 14 W HN 0.419 nan 8.180 nan 0.000 0.545 15 A N 0.705 123.450 122.820 -0.124 0.000 2.019 15 A HA -0.206 4.003 4.320 -0.185 0.000 0.219 15 A C 1.935 179.309 177.584 -0.349 0.000 1.164 15 A CA 1.464 53.383 52.037 -0.197 0.000 0.644 15 A CB -0.539 18.373 19.000 -0.146 0.000 0.805 15 A HN 0.084 nan 8.150 nan 0.000 0.449 16 K N -0.262 119.850 120.400 -0.481 0.000 2.148 16 K HA -0.001 4.208 4.320 -0.185 0.000 0.204 16 K C 1.864 178.094 176.600 -0.616 0.000 1.050 16 K CA 1.093 57.043 56.287 -0.563 0.000 0.942 16 K CB -0.843 31.152 32.500 -0.842 0.000 0.724 16 K HN 0.359 nan 8.250 nan 0.000 0.446 17 V N 1.872 121.260 119.914 -0.877 0.000 2.453 17 V HA -0.159 3.850 4.120 -0.185 0.000 0.247 17 V C 1.801 177.367 176.094 -0.880 0.000 1.048 17 V CA 1.492 63.061 62.300 -1.219 0.000 1.049 17 V CB -0.403 30.363 31.823 -1.761 0.000 0.672 17 V HN 0.355 nan 8.190 nan 0.000 0.457 18 E N 0.185 119.981 120.200 -0.675 0.000 2.516 18 E HA -0.026 4.213 4.350 -0.185 0.000 0.199 18 E C 2.065 178.533 176.600 -0.220 0.000 1.069 18 E CA 0.690 56.856 56.400 -0.390 0.000 0.876 18 E CB -0.115 29.424 29.700 -0.267 0.000 0.843 18 E HN 0.609 nan 8.360 nan 0.000 0.530 19 A N 1.350 124.048 122.820 -0.202 0.000 2.119 19 A HA -0.106 4.103 4.320 -0.185 0.000 0.217 19 A C 0.981 178.540 177.584 -0.041 0.000 1.153 19 A CA 0.901 52.882 52.037 -0.093 0.000 0.692 19 A CB 0.344 19.307 19.000 -0.061 0.000 0.799 19 A HN 0.092 nan 8.150 nan 0.000 0.458 20 D N -1.426 118.957 120.400 -0.027 0.000 3.118 20 D HA 0.222 4.752 4.640 -0.185 0.000 0.259 20 D C 0.676 177.031 176.300 0.091 0.000 1.292 20 D CA -0.183 53.848 54.000 0.053 0.000 0.784 20 D CB 0.016 40.878 40.800 0.104 0.000 1.413 20 D HN -0.121 nan 8.370 nan 0.000 0.583 21 V N 1.190 121.076 119.914 -0.046 0.000 2.287 21 V HA -0.206 3.803 4.120 -0.185 0.000 0.248 21 V C 2.640 178.737 176.094 0.005 0.000 1.053 21 V CA 2.350 64.599 62.300 -0.085 0.000 1.027 21 V CB -0.694 31.081 31.823 -0.080 0.000 0.646 21 V HN 0.535 nan 8.190 nan 0.000 0.447 22 A N 0.391 123.216 122.820 0.008 0.000 1.933 22 A HA -0.067 4.142 4.320 -0.185 0.000 0.218 22 A C 2.397 179.979 177.584 -0.003 0.000 1.175 22 A CA 1.898 53.937 52.037 0.003 0.000 0.628 22 A CB -1.127 17.874 19.000 0.001 0.000 0.814 22 A HN 0.540 nan 8.150 nan 0.000 0.444 23 G N -1.312 107.489 108.800 0.002 0.000 2.402 23 G HA2 -0.176 3.673 3.960 -0.185 0.000 0.216 23 G HA3 -0.176 3.673 3.960 -0.185 0.000 0.216 23 G C 1.358 176.201 174.900 -0.095 0.000 1.162 23 G CA 1.190 46.254 45.100 -0.060 0.000 0.777 23 G HN 0.672 nan 8.290 nan 0.000 0.539 24 H N 0.243 119.246 119.070 -0.111 0.000 2.353 24 H HA 0.004 4.450 4.556 -0.184 0.000 0.300 24 H C 2.834 178.099 175.328 -0.107 0.000 1.090 24 H CA 1.521 57.496 56.048 -0.122 0.000 1.327 24 H CB -0.345 29.318 29.762 -0.166 0.000 1.383 24 H HN 0.352 nan 8.280 nan 0.000 0.508 25 G N -0.015 108.805 108.800 0.035 0.000 2.418 25 G HA2 -0.270 3.579 3.960 -0.185 0.000 0.217 25 G HA3 -0.270 3.579 3.960 -0.185 0.000 0.217 25 G C 1.480 176.326 174.900 -0.091 0.000 1.158 25 G CA 0.697 45.781 45.100 -0.027 0.000 0.771 25 G HN 0.402 nan 8.290 nan 0.000 0.545 26 Q N 0.100 119.844 119.800 -0.093 0.000 2.050 26 Q HA -0.112 4.117 4.340 -0.185 0.000 0.202 26 Q C 2.275 178.185 176.000 -0.150 0.000 0.980 26 Q CA 1.522 57.246 55.803 -0.132 0.000 0.840 26 Q CB -0.097 28.580 28.738 -0.101 0.000 0.898 26 Q HN 0.334 nan 8.270 nan 0.000 0.424 27 D N 0.379 120.704 120.400 -0.125 0.000 2.117 27 D HA -0.123 4.406 4.640 -0.185 0.000 0.197 27 D C 1.823 178.050 176.300 -0.121 0.000 0.987 27 D CA 0.980 54.907 54.000 -0.120 0.000 0.829 27 D CB -0.125 40.600 40.800 -0.125 0.000 0.961 27 D HN 0.240 nan 8.370 nan 0.000 0.460 28 I N 0.400 120.907 120.570 -0.105 0.000 2.202 28 I HA -0.208 3.851 4.170 -0.185 0.000 0.242 28 I C 2.382 178.370 176.117 -0.214 0.000 1.091 28 I CA 0.663 61.906 61.300 -0.096 0.000 1.368 28 I CB -0.114 37.867 38.000 -0.031 0.000 1.058 28 I HN -0.039 nan 8.210 nan 0.000 0.410 29 L N 0.295 121.319 121.223 -0.331 0.000 2.046 29 L HA -0.222 4.007 4.340 -0.185 0.000 0.208 29 L C 2.513 178.846 176.870 -0.895 0.000 1.077 29 L CA 1.454 55.868 54.840 -0.710 0.000 0.747 29 L CB -0.488 41.117 42.059 -0.757 0.000 0.896 29 L HN 0.240 nan 8.230 nan 0.000 0.432 30 I N -0.436 119.854 120.570 -0.466 0.000 2.226 30 I HA -0.284 3.775 4.170 -0.185 0.000 0.245 30 I C 2.822 178.827 176.117 -0.187 0.000 1.100 30 I CA 0.920 62.064 61.300 -0.260 0.000 1.374 30 I CB -0.250 37.664 38.000 -0.143 0.000 1.057 30 I HN 0.225 nan 8.210 nan 0.000 0.413 31 R N 1.450 121.841 120.500 -0.183 0.000 2.083 31 R HA -0.204 4.025 4.340 -0.185 0.000 0.237 31 R C 2.144 178.376 176.300 -0.113 0.000 1.137 31 R CA 1.664 57.678 56.100 -0.144 0.000 0.951 31 R CB -0.953 29.268 30.300 -0.132 0.000 0.851 31 R HN 0.253 nan 8.270 nan 0.000 0.434 32 L N -0.272 120.869 121.223 -0.136 0.000 1.989 32 L HA -0.116 4.113 4.340 -0.185 0.000 0.211 32 L C 1.897 178.824 176.870 0.094 0.000 1.071 32 L CA 1.871 56.702 54.840 -0.015 0.000 0.749 32 L CB -0.724 41.267 42.059 -0.112 0.000 0.890 32 L HN 0.153 nan 8.230 nan 0.000 0.431 33 F N 0.151 120.087 119.950 -0.023 0.000 2.186 33 F HA -0.106 4.310 4.527 -0.184 0.000 0.299 33 F C 2.402 178.155 175.800 -0.079 0.000 1.090 33 F CA 1.100 59.075 58.000 -0.041 0.000 1.307 33 F CB -1.016 37.934 39.000 -0.083 0.000 1.019 33 F HN 0.143 nan 8.300 nan 0.000 0.489 34 K N -0.374 120.073 120.400 0.078 0.000 2.062 34 K HA -0.055 4.154 4.320 -0.185 0.000 0.205 34 K C 2.176 178.694 176.600 -0.137 0.000 1.051 34 K CA 1.497 57.764 56.287 -0.033 0.000 0.941 34 K CB -0.366 32.097 32.500 -0.060 0.000 0.719 34 K HN 0.043 nan 8.250 nan 0.000 0.440 35 S N -0.131 115.437 115.700 -0.220 0.000 2.428 35 S HA -0.032 4.327 4.470 -0.185 0.000 0.230 35 S C 0.296 174.382 174.600 -0.857 0.000 1.014 35 S CA 0.650 58.547 58.200 -0.506 0.000 0.957 35 S CB 0.004 62.878 63.200 -0.543 0.000 0.784 35 S HN 0.305 nan 8.310 nan 0.000 0.499 36 H N -0.506 118.436 119.070 -0.214 0.000 2.538 36 H HA 0.232 4.677 4.556 -0.184 0.000 0.239 36 H C -2.524 172.724 175.328 -0.134 0.000 1.401 36 H CA -1.499 54.359 56.048 -0.315 0.000 1.499 36 H CB 0.990 30.378 29.762 -0.623 0.000 1.624 36 H HN 0.111 nan 8.280 nan 0.000 0.524 37 P HA -0.174 nan 4.420 nan 0.000 0.222 37 P C 1.759 179.077 177.300 0.029 0.000 1.147 37 P CA 0.976 64.083 63.100 0.012 0.000 0.790 37 P CB 0.420 32.110 31.700 -0.018 0.000 0.780 38 E N 0.052 120.263 120.200 0.018 0.000 2.267 38 E HA -0.190 4.049 4.350 -0.185 0.000 0.197 38 E C 1.411 178.049 176.600 0.064 0.000 0.998 38 E CA 2.060 58.493 56.400 0.054 0.000 0.830 38 E CB -1.626 28.121 29.700 0.078 0.000 0.751 38 E HN 0.330 nan 8.360 nan 0.000 0.491 39 T N -0.390 114.174 114.554 0.017 0.000 2.857 39 T HA -0.096 4.143 4.350 -0.185 0.000 0.266 39 T C 1.998 176.954 174.700 0.427 0.000 1.048 39 T CA 0.936 63.166 62.100 0.216 0.000 1.139 39 T CB -0.387 68.665 68.868 0.306 0.000 0.874 39 T HN 0.137 nan 8.240 nan 0.000 0.455 40 L N 1.776 123.114 121.223 0.192 0.000 2.083 40 L HA 0.121 4.351 4.340 -0.185 0.000 0.209 40 L C 2.459 179.372 176.870 0.073 0.000 1.083 40 L CA 1.919 56.649 54.840 -0.184 0.000 0.752 40 L CB -1.005 40.752 42.059 -0.503 0.000 0.899 40 L HN 0.293 nan 8.230 nan 0.000 0.433 41 E N -0.485 119.775 120.200 0.100 0.000 2.265 41 E HA -0.188 4.051 4.350 -0.185 0.000 0.196 41 E C 1.803 178.483 176.600 0.132 0.000 0.996 41 E CA 0.904 57.364 56.400 0.101 0.000 0.832 41 E CB -0.055 29.704 29.700 0.099 0.000 0.756 41 E HN 0.285 nan 8.360 nan 0.000 0.491 42 K N -0.316 120.192 120.400 0.180 0.000 2.439 42 K HA -0.032 4.177 4.320 -0.185 0.000 0.197 42 K C -0.333 176.197 176.600 -0.118 0.000 1.041 42 K CA 0.355 56.664 56.287 0.037 0.000 0.970 42 K CB -0.031 32.480 32.500 0.017 0.000 0.773 42 K HN 0.156 nan 8.250 nan 0.000 0.479 43 F N 1.412 121.385 119.950 0.039 0.000 2.293 43 F HA 0.140 4.556 4.527 -0.186 0.000 0.370 43 F C 0.982 176.732 175.800 -0.082 0.000 1.090 43 F CA -0.733 57.257 58.000 -0.017 0.000 1.133 43 F CB 1.154 40.216 39.000 0.103 0.000 1.360 43 F HN -0.158 nan 8.300 nan 0.000 0.489 44 D N 1.196 121.619 120.400 0.037 0.000 2.221 44 D HA -0.178 4.351 4.640 -0.185 0.000 0.204 44 D C 2.269 178.542 176.300 -0.045 0.000 0.982 44 D CA 1.073 55.074 54.000 0.002 0.000 0.857 44 D CB -0.034 40.751 40.800 -0.024 0.000 0.934 44 D HN 0.473 nan 8.370 nan 0.000 0.475 45 R N -0.761 119.630 120.500 -0.182 0.000 2.152 45 R HA -0.102 4.127 4.340 -0.185 0.000 0.232 45 R C 0.958 176.953 176.300 -0.509 0.000 1.117 45 R CA 1.067 56.884 56.100 -0.471 0.000 0.981 45 R CB 0.033 29.831 30.300 -0.837 0.000 0.870 45 R HN 0.135 nan 8.270 nan 0.000 0.451 46 F N -0.525 119.467 119.950 0.070 0.000 2.784 46 F HA 0.188 4.604 4.527 -0.186 0.000 0.323 46 F C 1.327 176.947 175.800 -0.300 0.000 1.085 46 F CA -0.277 57.628 58.000 -0.158 0.000 1.196 46 F CB 0.278 39.082 39.000 -0.327 0.000 1.053 46 F HN -0.064 nan 8.300 nan 0.000 0.578 47 K N 1.060 121.467 120.400 0.012 0.000 2.515 47 K HA -0.129 4.080 4.320 -0.185 0.000 0.196 47 K C 1.505 178.083 176.600 -0.037 0.000 1.038 47 K CA 1.423 57.681 56.287 -0.048 0.000 0.967 47 K CB -0.800 31.707 32.500 0.012 0.000 0.780 47 K HN 0.429 nan 8.250 nan 0.000 0.483 48 H N 0.939 120.011 119.070 0.002 0.000 2.524 48 H HA 0.077 4.522 4.556 -0.185 0.000 0.282 48 H C 0.323 175.654 175.328 0.006 0.000 1.016 48 H CA -0.041 56.010 56.048 0.004 0.000 1.270 48 H CB -0.436 29.332 29.762 0.010 0.000 1.394 48 H HN 0.128 nan 8.280 nan 0.000 0.568 49 L N 2.069 122.987 121.223 -0.509 0.000 2.360 49 L HA 0.095 4.324 4.340 -0.185 0.000 0.276 49 L C 0.835 177.615 176.870 -0.149 0.000 1.121 49 L CA -0.128 54.526 54.840 -0.310 0.000 0.845 49 L CB 0.856 42.715 42.059 -0.335 0.000 1.143 49 L HN 0.034 nan 8.230 nan 0.000 0.452 50 K N 0.875 121.230 120.400 -0.074 0.000 2.450 50 K HA 0.186 4.395 4.320 -0.185 0.000 0.206 50 K C 0.434 177.014 176.600 -0.033 0.000 1.148 50 K CA 0.232 56.492 56.287 -0.045 0.000 1.014 50 K CB 1.031 33.521 32.500 -0.017 0.000 0.966 50 K HN 0.746 nan 8.250 nan 0.000 0.566 51 T N -2.762 111.774 114.554 -0.030 0.000 2.906 51 T HA 0.307 4.546 4.350 -0.185 0.000 0.295 51 T C 0.968 175.655 174.700 -0.021 0.000 1.075 51 T CA -0.730 61.357 62.100 -0.021 0.000 1.005 51 T CB 2.706 71.566 68.868 -0.014 0.000 1.136 51 T HN 0.016 nan 8.240 nan 0.000 0.498 52 E N 0.711 120.899 120.200 -0.020 0.000 2.110 52 E HA -0.110 4.129 4.350 -0.185 0.000 0.193 52 E C 2.209 178.796 176.600 -0.022 0.000 0.988 52 E CA 1.356 57.744 56.400 -0.021 0.000 0.804 52 E CB -0.503 29.181 29.700 -0.027 0.000 0.745 52 E HN 0.780 nan 8.360 nan 0.000 0.458 53 A N 0.985 123.793 122.820 -0.018 0.000 1.902 53 A HA -0.234 3.975 4.320 -0.185 0.000 0.217 53 A C 1.926 179.505 177.584 -0.009 0.000 1.181 53 A CA 1.707 53.735 52.037 -0.015 0.000 0.623 53 A CB -0.500 18.494 19.000 -0.010 0.000 0.818 53 A HN 0.342 nan 8.150 nan 0.000 0.443 54 E N -0.669 119.527 120.200 -0.007 0.000 2.077 54 E HA -0.176 4.063 4.350 -0.185 0.000 0.193 54 E C 2.099 178.693 176.600 -0.010 0.000 0.989 54 E CA 1.445 57.845 56.400 0.001 0.000 0.800 54 E CB -0.274 29.426 29.700 -0.001 0.000 0.746 54 E HN 0.674 nan 8.360 nan 0.000 0.452 55 M N 0.569 120.152 119.600 -0.027 0.000 2.080 55 M HA -0.201 4.168 4.480 -0.185 0.000 0.260 55 M C 2.149 178.424 176.300 -0.042 0.000 1.068 55 M CA 1.557 56.834 55.300 -0.038 0.000 1.109 55 M CB -0.208 32.384 32.600 -0.014 0.000 1.342 55 M HN -0.074 nan 8.290 nan 0.000 0.405 56 K N 0.132 120.511 120.400 -0.035 0.000 2.209 56 K HA -0.055 4.154 4.320 -0.185 0.000 0.204 56 K C 1.841 178.429 176.600 -0.021 0.000 1.048 56 K CA 1.252 57.516 56.287 -0.038 0.000 0.940 56 K CB -0.150 32.328 32.500 -0.036 0.000 0.729 56 K HN 0.311 nan 8.250 nan 0.000 0.451 57 A N 0.746 123.563 122.820 -0.005 0.000 2.208 57 A HA 0.008 4.217 4.320 -0.185 0.000 0.209 57 A C 1.002 178.604 177.584 0.030 0.000 1.161 57 A CA 0.115 52.159 52.037 0.012 0.000 0.782 57 A CB 0.139 19.150 19.000 0.019 0.000 0.816 57 A HN 0.124 nan 8.150 nan 0.000 0.477 58 S N 0.067 115.786 115.700 0.032 0.000 2.422 58 S HA 0.222 4.581 4.470 -0.185 0.000 0.283 58 S C 0.929 175.568 174.600 0.065 0.000 1.163 58 S CA -0.181 58.063 58.200 0.074 0.000 1.054 58 S CB 0.753 64.007 63.200 0.090 0.000 0.967 58 S HN 0.447 nan 8.310 nan 0.000 0.499 59 E N 3.926 124.175 120.200 0.081 0.000 2.150 59 E HA -0.116 4.123 4.350 -0.185 0.000 0.193 59 E C 1.290 177.959 176.600 0.116 0.000 0.985 59 E CA 1.625 58.070 56.400 0.076 0.000 0.814 59 E CB -0.137 29.602 29.700 0.066 0.000 0.752 59 E HN 0.823 nan 8.360 nan 0.000 0.466 60 D N -0.939 119.569 120.400 0.179 0.000 2.144 60 D HA -0.144 4.385 4.640 -0.185 0.000 0.199 60 D C 1.771 178.285 176.300 0.357 0.000 0.984 60 D CA 0.744 54.910 54.000 0.277 0.000 0.834 60 D CB -0.098 40.897 40.800 0.325 0.000 0.955 60 D HN 0.248 nan 8.370 nan 0.000 0.465 61 L N 0.864 122.196 121.223 0.182 0.000 2.056 61 L HA -0.062 4.167 4.340 -0.185 0.000 0.207 61 L C 2.077 178.894 176.870 -0.089 0.000 1.078 61 L CA 1.768 56.445 54.840 -0.273 0.000 0.749 61 L CB -0.614 41.176 42.059 -0.449 0.000 0.901 61 L HN -0.079 nan 8.230 nan 0.000 0.433 62 K N -0.674 119.717 120.400 -0.015 0.000 2.057 62 K HA -0.200 4.009 4.320 -0.185 0.000 0.207 62 K C 2.181 178.808 176.600 0.045 0.000 1.049 62 K CA 1.378 57.662 56.287 -0.004 0.000 0.931 62 K CB -0.040 32.462 32.500 0.004 0.000 0.714 62 K HN 0.256 nan 8.250 nan 0.000 0.440 63 K N -0.455 120.007 120.400 0.103 0.000 2.057 63 K HA -0.209 4.000 4.320 -0.185 0.000 0.207 63 K C 2.189 178.893 176.600 0.173 0.000 1.049 63 K CA 1.732 58.098 56.287 0.131 0.000 0.931 63 K CB -0.315 32.283 32.500 0.164 0.000 0.714 63 K HN 0.321 nan 8.250 nan 0.000 0.440 64 H N 0.005 119.167 119.070 0.153 0.000 2.423 64 H HA -0.034 4.411 4.556 -0.184 0.000 0.297 64 H C 1.920 177.310 175.328 0.104 0.000 1.075 64 H CA 1.657 57.819 56.048 0.188 0.000 1.342 64 H CB -0.384 29.604 29.762 0.376 0.000 1.395 64 H HN 0.294 nan 8.280 nan 0.000 0.530 65 G N -0.343 108.453 108.800 -0.006 0.000 2.442 65 G HA2 -0.240 3.609 3.960 -0.185 0.000 0.219 65 G HA3 -0.240 3.609 3.960 -0.185 0.000 0.219 65 G C 1.810 176.680 174.900 -0.050 0.000 1.141 65 G CA 1.187 46.247 45.100 -0.068 0.000 0.763 65 G HN 0.376 nan 8.290 nan 0.000 0.554 66 V N 0.805 120.709 119.914 -0.017 0.000 2.358 66 V HA -0.164 3.845 4.120 -0.185 0.000 0.246 66 V C 3.140 179.229 176.094 -0.008 0.000 1.047 66 V CA 2.284 64.584 62.300 0.001 0.000 1.035 66 V CB -0.872 30.963 31.823 0.021 0.000 0.658 66 V HN 0.384 nan 8.190 nan 0.000 0.452 67 T N 0.160 114.691 114.554 -0.039 0.000 2.684 67 T HA -0.199 4.040 4.350 -0.185 0.000 0.267 67 T C 1.947 176.604 174.700 -0.072 0.000 1.036 67 T CA 1.857 63.928 62.100 -0.049 0.000 1.148 67 T CB -0.291 68.537 68.868 -0.067 0.000 0.863 67 T HN 0.278 nan 8.240 nan 0.000 0.436 68 V N 1.441 121.257 119.914 -0.163 0.000 2.295 68 V HA -0.105 3.904 4.120 -0.185 0.000 0.246 68 V C 2.488 178.585 176.094 0.005 0.000 1.049 68 V CA 1.524 63.780 62.300 -0.074 0.000 1.024 68 V CB -0.639 31.138 31.823 -0.077 0.000 0.648 68 V HN 0.449 nan 8.190 nan 0.000 0.447 69 L N -0.530 120.720 121.223 0.044 0.000 2.217 69 L HA -0.118 4.111 4.340 -0.185 0.000 0.211 69 L C 2.567 179.558 176.870 0.201 0.000 1.107 69 L CA 1.508 56.450 54.840 0.171 0.000 0.783 69 L CB -0.960 41.200 42.059 0.168 0.000 0.919 69 L HN 0.369 nan 8.230 nan 0.000 0.442 70 T N 0.175 114.792 114.554 0.106 0.000 2.746 70 T HA -0.142 4.097 4.350 -0.185 0.000 0.267 70 T C 2.067 176.797 174.700 0.050 0.000 1.039 70 T CA 1.369 63.526 62.100 0.093 0.000 1.142 70 T CB -0.141 68.763 68.868 0.060 0.000 0.866 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 A N 1.192 124.027 122.820 0.025 0.000 1.902 71 A HA 0.002 4.211 4.320 -0.185 0.000 0.217 71 A C 2.231 179.772 177.584 -0.072 0.000 1.181 71 A CA 1.211 53.248 52.037 -0.001 0.000 0.623 71 A CB -0.758 18.256 19.000 0.023 0.000 0.818 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.116 121.264 121.223 -0.125 0.000 2.056 72 L HA 0.023 4.252 4.340 -0.185 0.000 0.207 72 L C 2.390 178.984 176.870 -0.459 0.000 1.078 72 L CA 2.278 56.922 54.840 -0.327 0.000 0.749 72 L CB -1.129 40.712 42.059 -0.362 0.000 0.901 72 L HN 0.293 nan 8.230 nan 0.000 0.433 73 G N -1.013 107.577 108.800 -0.349 0.000 2.442 73 G HA2 -0.267 3.582 3.960 -0.185 0.000 0.219 73 G HA3 -0.267 3.582 3.960 -0.185 0.000 0.219 73 G C 1.600 176.344 174.900 -0.261 0.000 1.141 73 G CA 0.829 45.649 45.100 -0.466 0.000 0.763 73 G HN 0.634 nan 8.290 nan 0.000 0.554 74 A N 0.610 123.360 122.820 -0.117 0.000 1.933 74 A HA 0.065 4.274 4.320 -0.185 0.000 0.218 74 A C 2.394 179.924 177.584 -0.091 0.000 1.175 74 A CA 1.244 53.238 52.037 -0.072 0.000 0.628 74 A CB -0.319 18.668 19.000 -0.023 0.000 0.814 74 A HN 0.383 nan 8.150 nan 0.000 0.444 75 I N -0.363 120.139 120.570 -0.112 0.000 2.179 75 I HA -0.257 3.802 4.170 -0.185 0.000 0.242 75 I C 2.357 178.428 176.117 -0.077 0.000 1.088 75 I CA 1.159 62.426 61.300 -0.054 0.000 1.357 75 I CB -0.311 37.645 38.000 -0.073 0.000 1.051 75 I HN 0.285 nan 8.210 nan 0.000 0.409 76 L N 0.364 121.454 121.223 -0.221 0.000 2.083 76 L HA -0.221 4.008 4.340 -0.185 0.000 0.209 76 L C 2.318 179.051 176.870 -0.228 0.000 1.083 76 L CA 1.474 56.204 54.840 -0.184 0.000 0.752 76 L CB -0.566 41.264 42.059 -0.382 0.000 0.899 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 K N -0.267 120.005 120.400 -0.214 0.000 2.442 77 K HA -0.088 4.121 4.320 -0.185 0.000 0.198 77 K C 1.661 178.133 176.600 -0.213 0.000 1.042 77 K CA 0.504 56.686 56.287 -0.175 0.000 0.958 77 K CB 0.108 32.548 32.500 -0.100 0.000 0.766 77 K HN 0.112 nan 8.250 nan 0.000 0.474 78 K N 0.844 121.120 120.400 -0.207 0.000 2.459 78 K HA 0.018 4.227 4.320 -0.185 0.000 0.193 78 K C -0.038 176.338 176.600 -0.373 0.000 1.030 78 K CA 0.334 56.508 56.287 -0.187 0.000 1.026 78 K CB 0.154 32.622 32.500 -0.053 0.000 0.809 78 K HN 0.073 nan 8.250 nan 0.000 0.504 79 K N 0.012 119.921 120.400 -0.819 0.000 3.148 79 K HA -0.253 3.956 4.320 -0.185 0.000 0.267 79 K C 0.683 176.724 176.600 -0.930 0.000 0.996 79 K CA 0.280 55.490 56.287 -1.796 0.000 0.737 79 K CB -1.925 29.663 32.500 -1.518 0.000 1.308 79 K HN 0.500 nan 8.250 nan 0.000 0.470 80 G N -0.477 107.988 108.800 -0.559 0.000 2.241 80 G HA2 -0.323 3.526 3.960 -0.185 0.000 0.244 80 G HA3 -0.323 3.526 3.960 -0.185 0.000 0.244 80 G C -0.053 174.325 174.900 -0.870 0.000 0.998 80 G CA 0.394 45.159 45.100 -0.557 0.000 0.621 80 G HN 0.582 nan 8.290 nan 0.000 0.519 81 H N 1.163 119.981 119.070 -0.419 0.000 2.638 81 H HA 0.444 5.008 4.556 0.015 0.000 0.232 81 H C 1.325 176.572 175.328 -0.135 0.000 1.756 81 H CA 0.459 56.358 56.048 -0.248 0.000 1.234 81 H CB -0.518 29.141 29.762 -0.171 0.000 1.616 81 H HN 0.787 nan 8.280 nan 0.000 0.510 82 H N -1.102 117.978 119.070 0.016 0.000 2.512 82 H HA 0.125 4.610 4.556 -0.119 0.000 0.276 82 H C 1.275 176.615 175.328 0.020 0.000 1.126 82 H CA -0.052 56.005 56.048 0.014 0.000 1.060 82 H CB 0.634 30.404 29.762 0.015 0.000 1.646 82 H HN 0.332 nan 8.280 nan 0.000 0.571 83 E N 2.716 123.048 120.200 0.219 0.000 2.070 83 E HA -0.210 4.029 4.350 -0.185 0.000 0.197 83 E C 2.333 178.989 176.600 0.093 0.000 1.004 83 E CA 2.126 58.613 56.400 0.146 0.000 0.805 83 E CB -0.289 29.464 29.700 0.087 0.000 0.744 83 E HN 0.536 nan 8.360 nan 0.000 0.451 84 A N -0.016 122.851 122.820 0.078 0.000 1.972 84 A HA -0.154 4.055 4.320 -0.185 0.000 0.219 84 A C 1.995 179.608 177.584 0.049 0.000 1.169 84 A CA 1.763 53.831 52.037 0.052 0.000 0.635 84 A CB -0.514 18.511 19.000 0.041 0.000 0.810 84 A HN 0.280 nan 8.150 nan 0.000 0.446 85 E N -0.649 119.588 120.200 0.062 0.000 2.112 85 E HA 0.001 4.240 4.350 -0.185 0.000 0.190 85 E C 1.629 178.246 176.600 0.028 0.000 0.979 85 E CA 0.475 56.902 56.400 0.046 0.000 0.814 85 E CB -0.170 29.560 29.700 0.050 0.000 0.762 85 E HN 0.409 nan 8.360 nan 0.000 0.460 86 L N 0.809 122.037 121.223 0.009 0.000 2.240 86 L HA 0.008 4.237 4.340 -0.185 0.000 0.211 86 L C 1.859 178.722 176.870 -0.011 0.000 1.106 86 L CA 1.311 56.128 54.840 -0.038 0.000 0.793 86 L CB -0.519 41.473 42.059 -0.112 0.000 0.927 86 L HN 0.016 nan 8.230 nan 0.000 0.446 87 K N 0.068 120.475 120.400 0.012 0.000 2.000 87 K HA -0.197 4.012 4.320 -0.185 0.000 0.218 87 K C -0.418 176.190 176.600 0.014 0.000 1.053 87 K CA 2.226 58.520 56.287 0.013 0.000 0.946 87 K CB -1.079 31.432 32.500 0.018 0.000 0.723 87 K HN 0.284 nan 8.250 nan 0.000 0.446 88 P HA -0.142 nan 4.420 nan 0.000 0.219 88 P C 1.515 178.854 177.300 0.065 0.000 1.150 88 P CA 0.982 64.103 63.100 0.035 0.000 0.814 88 P CB 0.028 31.755 31.700 0.045 0.000 0.787 89 L N 0.357 121.624 121.223 0.072 0.000 2.027 89 L HA -0.048 4.181 4.340 -0.185 0.000 0.206 89 L C 2.553 179.497 176.870 0.122 0.000 1.074 89 L CA 2.072 56.975 54.840 0.106 0.000 0.745 89 L CB -1.481 40.587 42.059 0.015 0.000 0.898 89 L HN -0.104 nan 8.230 nan 0.000 0.433 90 A N -1.164 121.687 122.820 0.052 0.000 1.902 90 A HA -0.265 3.944 4.320 -0.185 0.000 0.217 90 A C 2.171 179.756 177.584 0.002 0.000 1.181 90 A CA 1.862 53.965 52.037 0.111 0.000 0.623 90 A CB -0.607 18.443 19.000 0.083 0.000 0.818 90 A HN 0.653 nan 8.150 nan 0.000 0.443 91 Q N 0.104 119.878 119.800 -0.043 0.000 2.061 91 Q HA -0.179 4.050 4.340 -0.185 0.000 0.204 91 Q C 2.530 178.413 176.000 -0.195 0.000 0.984 91 Q CA 2.218 57.938 55.803 -0.138 0.000 0.846 91 Q CB -0.335 28.352 28.738 -0.084 0.000 0.902 91 Q HN 0.862 nan 8.270 nan 0.000 0.421 92 S N -0.202 115.449 115.700 -0.082 0.000 2.383 92 S HA -0.168 4.191 4.470 -0.185 0.000 0.227 92 S C 1.575 175.963 174.600 -0.354 0.000 1.026 92 S CA 1.214 59.268 58.200 -0.243 0.000 0.981 92 S CB -0.402 62.711 63.200 -0.146 0.000 0.818 92 S HN 0.391 nan 8.310 nan 0.000 0.472 93 H N 1.959 120.960 119.070 -0.115 0.000 2.395 93 H HA 0.379 4.826 4.556 -0.181 0.000 0.299 93 H C 2.495 177.672 175.328 -0.252 0.000 1.070 93 H CA 1.242 57.300 56.048 0.016 0.000 1.356 93 H CB -0.642 29.253 29.762 0.222 0.000 1.401 93 H HN 0.568 nan 8.280 nan 0.000 0.524 94 A N -0.090 122.379 122.820 -0.585 0.000 1.854 94 A HA -0.140 4.069 4.320 -0.185 0.000 0.214 94 A C 2.432 179.340 177.584 -1.127 0.000 1.192 94 A CA 2.136 53.416 52.037 -1.261 0.000 0.611 94 A CB -0.809 17.105 19.000 -1.811 0.000 0.832 94 A HN 0.558 nan 8.150 nan 0.000 0.442 95 T N -3.470 110.563 114.554 -0.869 0.000 3.040 95 T HA 0.143 4.382 4.350 -0.185 0.000 0.252 95 T C 1.721 176.223 174.700 -0.330 0.000 1.064 95 T CA 1.276 62.998 62.100 -0.630 0.000 1.110 95 T CB 0.104 68.717 68.868 -0.424 0.000 0.921 95 T HN 0.423 nan 8.240 nan 0.000 0.480 96 K N -0.388 119.773 120.400 -0.397 0.000 2.225 96 K HA 0.119 4.328 4.320 -0.185 0.000 0.204 96 K C 2.182 178.598 176.600 -0.307 0.000 1.047 96 K CA 0.175 56.240 56.287 -0.369 0.000 0.970 96 K CB 0.171 32.344 32.500 -0.545 0.000 0.939 96 K HN 0.259 nan 8.250 nan 0.000 0.472 97 H N 1.621 120.550 119.070 -0.234 0.000 2.535 97 H HA 0.134 4.578 4.556 -0.186 0.000 0.273 97 H C -0.138 175.079 175.328 -0.185 0.000 0.983 97 H CA 0.678 56.575 56.048 -0.251 0.000 1.238 97 H CB 0.371 29.888 29.762 -0.408 0.000 1.412 97 H HN 0.117 nan 8.280 nan 0.000 0.562 98 K N 0.440 120.786 120.400 -0.090 0.000 3.244 98 K HA -0.133 4.076 4.320 -0.185 0.000 0.270 98 K C -0.642 175.937 176.600 -0.034 0.000 1.016 98 K CA 0.262 56.513 56.287 -0.059 0.000 0.754 98 K CB -2.091 30.398 32.500 -0.018 0.000 1.326 98 K HN 0.242 nan 8.250 nan 0.000 0.465 99 I N 1.392 121.972 120.570 0.016 0.000 2.307 99 I HA 0.224 4.283 4.170 -0.185 0.000 0.289 99 I C -1.806 174.330 176.117 0.031 0.000 1.021 99 I CA -2.793 58.528 61.300 0.035 0.000 1.224 99 I CB 0.649 38.789 38.000 0.233 0.000 1.376 99 I HN -0.111 nan 8.210 nan 0.000 0.470 100 P HA 0.150 nan 4.420 nan 0.000 0.269 100 P C 1.397 178.597 177.300 -0.168 0.000 1.209 100 P CA -0.305 62.669 63.100 -0.208 0.000 0.776 100 P CB 1.027 32.424 31.700 -0.505 0.000 0.876 101 I N 1.607 122.061 120.570 -0.194 0.000 2.248 101 I HA -0.249 3.810 4.170 -0.185 0.000 0.248 101 I C 2.002 177.983 176.117 -0.228 0.000 1.107 101 I CA 1.846 62.961 61.300 -0.309 0.000 1.373 101 I CB -1.064 36.726 38.000 -0.350 0.000 1.055 101 I HN 0.469 nan 8.210 nan 0.000 0.418 102 K N 0.916 121.180 120.400 -0.227 0.000 2.152 102 K HA -0.184 4.025 4.320 -0.185 0.000 0.206 102 K C 2.115 178.382 176.600 -0.556 0.000 1.048 102 K CA 1.554 57.627 56.287 -0.356 0.000 0.933 102 K CB -0.519 31.813 32.500 -0.280 0.000 0.721 102 K HN 0.413 nan 8.250 nan 0.000 0.447 103 Y N -0.142 119.882 120.300 -0.460 0.000 2.421 103 Y HA -0.107 4.332 4.550 -0.186 0.000 0.292 103 Y C 1.737 177.580 175.900 -0.095 0.000 1.136 103 Y CA 0.182 58.121 58.100 -0.267 0.000 1.255 103 Y CB 0.050 38.559 38.460 0.083 0.000 0.991 103 Y HN -0.028 nan 8.280 nan 0.000 0.552 104 L N 0.030 121.289 121.223 0.060 0.000 2.156 104 L HA -0.186 4.043 4.340 -0.185 0.000 0.208 104 L C 2.433 179.337 176.870 0.057 0.000 1.095 104 L CA 1.172 56.071 54.840 0.099 0.000 0.770 104 L CB -0.441 41.638 42.059 0.033 0.000 0.914 104 L HN 0.285 nan 8.230 nan 0.000 0.439 105 E N 0.835 120.983 120.200 -0.087 0.000 2.077 105 E HA -0.223 4.016 4.350 -0.185 0.000 0.193 105 E C 2.248 178.883 176.600 0.058 0.000 0.989 105 E CA 1.389 57.755 56.400 -0.058 0.000 0.800 105 E CB -0.140 29.470 29.700 -0.150 0.000 0.746 105 E HN 0.474 nan 8.360 nan 0.000 0.452 106 F N 0.625 120.548 119.950 -0.045 0.000 2.095 106 F HA -0.188 4.229 4.527 -0.183 0.000 0.298 106 F C 2.598 178.396 175.800 -0.003 0.000 1.104 106 F CA 0.467 58.364 58.000 -0.171 0.000 1.232 106 F CB -0.164 38.532 39.000 -0.506 0.000 0.987 106 F HN 0.117 nan 8.300 nan 0.000 0.475 107 I N -0.490 120.225 120.570 0.242 0.000 2.493 107 I HA -0.252 3.807 4.170 -0.185 0.000 0.254 107 I C 2.230 178.437 176.117 0.149 0.000 1.160 107 I CA 0.943 62.353 61.300 0.184 0.000 1.445 107 I CB -0.124 37.988 38.000 0.186 0.000 1.086 107 I HN 0.033 nan 8.210 nan 0.000 0.433 108 S N 0.692 116.481 115.700 0.148 0.000 2.382 108 S HA -0.164 4.195 4.470 -0.185 0.000 0.228 108 S C 1.791 176.483 174.600 0.154 0.000 1.027 108 S CA 1.117 59.395 58.200 0.130 0.000 0.991 108 S CB -0.217 63.059 63.200 0.128 0.000 0.823 108 S HN 0.471 nan 8.310 nan 0.000 0.469 109 E N 1.594 121.899 120.200 0.175 0.000 2.072 109 E HA -0.028 4.211 4.350 -0.185 0.000 0.191 109 E C 2.360 179.073 176.600 0.187 0.000 0.985 109 E CA 1.072 57.584 56.400 0.188 0.000 0.801 109 E CB -0.555 29.273 29.700 0.213 0.000 0.750 109 E HN 0.488 nan 8.360 nan 0.000 0.452 110 A N 1.195 124.111 122.820 0.161 0.000 1.902 110 A HA -0.154 4.055 4.320 -0.185 0.000 0.217 110 A C 2.360 180.027 177.584 0.139 0.000 1.181 110 A CA 1.173 53.282 52.037 0.120 0.000 0.623 110 A CB -0.689 18.351 19.000 0.066 0.000 0.818 110 A HN 0.177 nan 8.150 nan 0.000 0.443 111 I N -0.332 120.317 120.570 0.132 0.000 2.163 111 I HA -0.291 3.768 4.170 -0.185 0.000 0.243 111 I C 2.328 178.531 176.117 0.143 0.000 1.085 111 I CA 1.536 62.916 61.300 0.134 0.000 1.347 111 I CB -0.338 37.744 38.000 0.137 0.000 1.044 111 I HN 0.310 nan 8.210 nan 0.000 0.408 112 I N -0.339 120.352 120.570 0.201 0.000 2.226 112 I HA -0.349 3.710 4.170 -0.185 0.000 0.245 112 I C 2.722 179.012 176.117 0.288 0.000 1.100 112 I CA 1.390 62.867 61.300 0.296 0.000 1.374 112 I CB -0.675 37.523 38.000 0.330 0.000 1.057 112 I HN 0.376 nan 8.210 nan 0.000 0.413 113 H N 0.848 120.012 119.070 0.155 0.000 2.321 113 H HA -0.133 4.311 4.556 -0.186 0.000 0.300 113 H C 2.314 177.704 175.328 0.104 0.000 1.087 113 H CA 2.059 58.189 56.048 0.138 0.000 1.319 113 H CB 0.073 29.885 29.762 0.083 0.000 1.379 113 H HN 0.117 nan 8.280 nan 0.000 0.501 114 V N 1.372 121.396 119.914 0.184 0.000 2.427 114 V HA -0.234 3.775 4.120 -0.185 0.000 0.248 114 V C 3.027 179.074 176.094 -0.080 0.000 1.051 114 V CA 1.307 63.634 62.300 0.046 0.000 1.048 114 V CB -0.563 31.282 31.823 0.036 0.000 0.666 114 V HN 0.313 nan 8.190 nan 0.000 0.456 115 L N -0.579 120.579 121.223 -0.109 0.000 2.083 115 L HA -0.213 4.016 4.340 -0.185 0.000 0.209 115 L C 2.565 179.254 176.870 -0.300 0.000 1.083 115 L CA 1.942 56.600 54.840 -0.302 0.000 0.752 115 L CB -0.685 40.867 42.059 -0.845 0.000 0.899 115 L HN 0.464 nan 8.230 nan 0.000 0.433 116 H N -0.547 118.427 119.070 -0.160 0.000 2.357 116 H HA -0.125 4.320 4.556 -0.186 0.000 0.301 116 H C 2.399 177.688 175.328 -0.065 0.000 1.082 116 H CA 1.870 57.995 56.048 0.129 0.000 1.342 116 H CB 0.144 30.012 29.762 0.177 0.000 1.389 116 H HN 0.122 nan 8.280 nan 0.000 0.511 117 S N -0.013 115.563 115.700 -0.206 0.000 2.368 117 S HA -0.094 4.265 4.470 -0.185 0.000 0.225 117 S C 2.039 176.448 174.600 -0.318 0.000 1.030 117 S CA 1.408 59.452 58.200 -0.260 0.000 0.999 117 S CB -0.077 63.012 63.200 -0.186 0.000 0.844 117 S HN 0.461 nan 8.310 nan 0.000 0.459 118 R N -0.068 120.173 120.500 -0.431 0.000 2.200 118 R HA 0.106 4.335 4.340 -0.185 0.000 0.208 118 R C 0.091 175.908 176.300 -0.805 0.000 1.033 118 R CA 0.718 56.408 56.100 -0.684 0.000 1.000 118 R CB 0.137 29.857 30.300 -0.967 0.000 0.906 118 R HN 0.419 nan 8.270 nan 0.000 0.462 119 H N -0.641 118.360 119.070 -0.114 0.000 2.716 119 H HA 0.172 4.617 4.556 -0.184 0.000 0.230 119 H C -2.017 173.309 175.328 -0.003 0.000 1.401 119 H CA -1.812 54.204 56.048 -0.053 0.000 1.168 119 H CB 0.894 30.625 29.762 -0.052 0.000 1.935 119 H HN 0.061 nan 8.280 nan 0.000 0.538 120 P HA -0.115 nan 4.420 nan 0.000 0.216 120 P C 1.781 179.123 177.300 0.069 0.000 1.150 120 P CA 1.297 64.365 63.100 -0.052 0.000 0.837 120 P CB 0.006 31.608 31.700 -0.163 0.000 0.786 121 G N -0.123 108.723 108.800 0.076 0.000 2.471 121 G HA2 -0.153 3.696 3.960 -0.185 0.000 0.219 121 G HA3 -0.153 3.696 3.960 -0.185 0.000 0.219 121 G C 1.038 176.021 174.900 0.139 0.000 1.125 121 G CA 0.567 45.720 45.100 0.088 0.000 0.775 121 G HN 0.249 nan 8.290 nan 0.000 0.548 122 D N -1.100 119.422 120.400 0.205 0.000 2.440 122 D HA 0.160 4.689 4.640 -0.185 0.000 0.216 122 D C -0.554 175.976 176.300 0.384 0.000 1.150 122 D CA -0.289 53.878 54.000 0.278 0.000 0.832 122 D CB 0.594 41.554 40.800 0.266 0.000 0.992 122 D HN 0.245 nan 8.370 nan 0.000 0.502 123 F N 1.135 121.157 119.950 0.119 0.000 2.605 123 F HA 0.310 4.724 4.527 -0.188 0.000 0.391 123 F C 0.809 176.694 175.800 0.143 0.000 1.429 123 F CA -0.702 57.380 58.000 0.138 0.000 1.138 123 F CB 0.525 39.625 39.000 0.166 0.000 1.198 123 F HN -0.207 nan 8.300 nan 0.000 0.516 124 G N 0.413 109.250 108.800 0.062 0.000 2.631 124 G HA2 0.324 4.173 3.960 -0.185 0.000 0.271 124 G HA3 0.324 4.173 3.960 -0.185 0.000 0.271 124 G C 1.133 175.949 174.900 -0.140 0.000 1.302 124 G CA 0.069 45.166 45.100 -0.005 0.000 1.002 124 G HN 0.455 nan 8.290 nan 0.000 0.519 125 A N -0.292 122.469 122.820 -0.098 0.000 1.933 125 A HA -0.080 4.129 4.320 -0.185 0.000 0.218 125 A C 2.077 179.566 177.584 -0.158 0.000 1.175 125 A CA 2.285 54.240 52.037 -0.137 0.000 0.628 125 A CB -0.580 18.372 19.000 -0.079 0.000 0.814 125 A HN 0.718 nan 8.150 nan 0.000 0.444 126 D N 0.767 121.098 120.400 -0.114 0.000 2.104 126 D HA -0.104 4.425 4.640 -0.185 0.000 0.194 126 D C 1.815 178.036 176.300 -0.133 0.000 0.994 126 D CA 1.797 55.737 54.000 -0.100 0.000 0.830 126 D CB -0.905 39.859 40.800 -0.060 0.000 0.959 126 D HN 0.384 nan 8.370 nan 0.000 0.452 127 A N 0.231 122.954 122.820 -0.161 0.000 1.968 127 A HA -0.155 4.054 4.320 -0.185 0.000 0.217 127 A C 2.300 179.625 177.584 -0.432 0.000 1.169 127 A CA 1.408 53.349 52.037 -0.160 0.000 0.638 127 A CB -0.663 18.330 19.000 -0.012 0.000 0.812 127 A HN 0.277 nan 8.150 nan 0.000 0.446 128 Q N -0.620 118.711 119.800 -0.783 0.000 2.084 128 Q HA -0.112 4.117 4.340 -0.185 0.000 0.202 128 Q C 2.175 178.010 176.000 -0.275 0.000 0.978 128 Q CA 1.355 56.681 55.803 -0.794 0.000 0.844 128 Q CB -0.426 27.956 28.738 -0.594 0.000 0.898 128 Q HN 0.676 nan 8.270 nan 0.000 0.426 129 G N 0.395 109.073 108.800 -0.203 0.000 2.408 129 G HA2 -0.194 3.655 3.960 -0.185 0.000 0.217 129 G HA3 -0.194 3.655 3.960 -0.185 0.000 0.217 129 G C 1.451 176.290 174.900 -0.102 0.000 1.150 129 G CA 0.769 45.798 45.100 -0.118 0.000 0.776 129 G HN 0.412 nan 8.290 nan 0.000 0.542 130 A N 0.357 123.111 122.820 -0.111 0.000 1.898 130 A HA 0.059 4.268 4.320 -0.185 0.000 0.216 130 A C 2.295 179.829 177.584 -0.084 0.000 1.181 130 A CA 2.120 54.085 52.037 -0.119 0.000 0.620 130 A CB -0.343 18.599 19.000 -0.096 0.000 0.819 130 A HN 0.378 nan 8.150 nan 0.000 0.442 131 M N 0.765 120.384 119.600 0.033 0.000 2.175 131 M HA -0.113 4.256 4.480 -0.185 0.000 0.264 131 M C 1.726 178.077 176.300 0.085 0.000 1.063 131 M CA 1.907 57.289 55.300 0.137 0.000 1.119 131 M CB -0.838 32.016 32.600 0.423 0.000 1.377 131 M HN 0.601 nan 8.290 nan 0.000 0.415 132 N N -0.119 118.613 118.700 0.053 0.000 2.166 132 N HA -0.201 4.428 4.740 -0.185 0.000 0.186 132 N C 1.562 177.073 175.510 0.002 0.000 1.019 132 N CA 1.341 54.416 53.050 0.040 0.000 0.856 132 N CB 0.002 38.498 38.487 0.015 0.000 0.993 132 N HN 0.470 nan 8.380 nan 0.000 0.426 133 K N 0.415 120.783 120.400 -0.054 0.000 2.057 133 K HA -0.054 4.155 4.320 -0.185 0.000 0.207 133 K C 2.155 178.697 176.600 -0.096 0.000 1.049 133 K CA 1.199 57.431 56.287 -0.092 0.000 0.931 133 K CB -0.126 32.275 32.500 -0.164 0.000 0.714 133 K HN 0.204 nan 8.250 nan 0.000 0.440 134 A N 1.337 124.078 122.820 -0.132 0.000 1.902 134 A HA -0.112 4.097 4.320 -0.185 0.000 0.217 134 A C 2.081 179.717 177.584 0.087 0.000 1.181 134 A CA 1.212 53.208 52.037 -0.068 0.000 0.623 134 A CB -0.541 18.423 19.000 -0.060 0.000 0.818 134 A HN 0.153 nan 8.150 nan 0.000 0.443 135 L N -0.864 120.401 121.223 0.070 0.000 2.156 135 L HA -0.122 4.107 4.340 -0.185 0.000 0.208 135 L C 2.518 179.491 176.870 0.172 0.000 1.095 135 L CA 1.037 55.949 54.840 0.120 0.000 0.770 135 L CB -0.543 41.566 42.059 0.083 0.000 0.914 135 L HN 0.447 nan 8.230 nan 0.000 0.439 136 E N 0.248 120.504 120.200 0.094 0.000 2.077 136 E HA -0.257 3.982 4.350 -0.185 0.000 0.193 136 E C 2.145 178.790 176.600 0.076 0.000 0.989 136 E CA 1.180 57.619 56.400 0.065 0.000 0.800 136 E CB -0.133 29.581 29.700 0.023 0.000 0.746 136 E HN 0.263 nan 8.360 nan 0.000 0.452 137 L N 0.753 122.039 121.223 0.106 0.000 2.046 137 L HA -0.170 4.060 4.340 -0.185 0.000 0.208 137 L C 2.155 179.140 176.870 0.192 0.000 1.077 137 L CA 1.527 56.457 54.840 0.150 0.000 0.747 137 L CB -0.649 41.533 42.059 0.205 0.000 0.896 137 L HN 0.096 nan 8.230 nan 0.000 0.432 138 F N 0.358 120.338 119.950 0.050 0.000 2.065 138 F HA -0.288 4.122 4.527 -0.195 0.000 0.298 138 F C 2.545 178.284 175.800 -0.101 0.000 1.112 138 F CA 1.938 59.891 58.000 -0.077 0.000 1.212 138 F CB -0.234 38.717 39.000 -0.083 0.000 0.975 138 F HN 0.003 nan 8.300 nan 0.000 0.476 139 R N 0.398 120.825 120.500 -0.121 0.000 2.075 139 R HA -0.176 4.053 4.340 -0.185 0.000 0.232 139 R C 2.383 178.538 176.300 -0.243 0.000 1.126 139 R CA 1.612 57.545 56.100 -0.278 0.000 0.963 139 R CB -0.528 29.717 30.300 -0.092 0.000 0.858 139 R HN 0.355 nan 8.270 nan 0.000 0.435 140 K N 0.977 121.306 120.400 -0.118 0.000 2.032 140 K HA -0.188 4.021 4.320 -0.185 0.000 0.209 140 K C 1.199 177.739 176.600 -0.099 0.000 1.048 140 K CA 2.071 58.307 56.287 -0.085 0.000 0.927 140 K CB 0.016 32.503 32.500 -0.022 0.000 0.712 140 K HN 0.006 nan 8.250 nan 0.000 0.441 141 D N 0.680 121.025 120.400 -0.091 0.000 2.149 141 D HA -0.088 4.441 4.640 -0.185 0.000 0.201 141 D C 1.954 178.159 176.300 -0.159 0.000 0.972 141 D CA 0.702 54.661 54.000 -0.068 0.000 0.835 141 D CB 0.012 40.847 40.800 0.057 0.000 0.966 141 D HN 0.222 nan 8.370 nan 0.000 0.476 142 I N 1.130 121.501 120.570 -0.330 0.000 2.315 142 I HA -0.173 3.886 4.170 -0.185 0.000 0.248 142 I C 2.352 178.303 176.117 -0.276 0.000 1.117 142 I CA 0.629 61.716 61.300 -0.355 0.000 1.404 142 I CB -0.862 36.746 38.000 -0.652 0.000 1.071 142 I HN -0.105 nan 8.210 nan 0.000 0.419 143 A N 0.955 123.585 122.820 -0.315 0.000 1.933 143 A HA -0.123 4.086 4.320 -0.185 0.000 0.218 143 A C 2.573 180.126 177.584 -0.052 0.000 1.175 143 A CA 1.803 53.697 52.037 -0.239 0.000 0.628 143 A CB -0.627 18.251 19.000 -0.204 0.000 0.814 143 A HN 0.418 nan 8.150 nan 0.000 0.444 144 A N -0.147 122.647 122.820 -0.043 0.000 1.933 144 A HA -0.161 4.048 4.320 -0.185 0.000 0.218 144 A C 2.113 179.723 177.584 0.044 0.000 1.175 144 A CA 1.785 53.825 52.037 0.004 0.000 0.628 144 A CB -0.378 18.621 19.000 -0.003 0.000 0.814 144 A HN 0.558 nan 8.150 nan 0.000 0.444 145 K N -1.606 118.826 120.400 0.054 0.000 2.062 145 K HA -0.087 4.122 4.320 -0.185 0.000 0.205 145 K C 1.855 178.554 176.600 0.164 0.000 1.051 145 K CA 1.460 57.798 56.287 0.086 0.000 0.941 145 K CB -0.350 32.189 32.500 0.065 0.000 0.719 145 K HN 0.665 nan 8.250 nan 0.000 0.440 146 Y N 1.524 121.805 120.300 -0.031 0.000 2.165 146 Y HA -0.285 4.154 4.550 -0.184 0.000 0.286 146 Y C 2.635 178.583 175.900 0.080 0.000 1.155 146 Y CA 1.183 59.295 58.100 0.020 0.000 1.164 146 Y CB 0.042 38.504 38.460 0.003 0.000 0.978 146 Y HN 0.039 nan 8.280 nan 0.000 0.513 147 K N 0.789 121.310 120.400 0.202 0.000 2.057 147 K HA -0.274 3.935 4.320 -0.185 0.000 0.207 147 K C 2.060 178.712 176.600 0.087 0.000 1.049 147 K CA 1.746 58.103 56.287 0.116 0.000 0.931 147 K CB -0.216 32.324 32.500 0.067 0.000 0.714 147 K HN 0.355 nan 8.250 nan 0.000 0.440 148 E N 0.679 120.926 120.200 0.078 0.000 2.065 148 E HA -0.232 4.007 4.350 -0.185 0.000 0.201 148 E C 1.759 178.399 176.600 0.067 0.000 1.016 148 E CA 1.614 58.047 56.400 0.056 0.000 0.818 148 E CB -0.128 29.600 29.700 0.047 0.000 0.749 148 E HN 0.380 nan 8.360 nan 0.000 0.453 149 L N -0.615 120.675 121.223 0.111 0.000 2.599 149 L HA 0.131 4.360 4.340 -0.185 0.000 0.230 149 L C 1.332 178.318 176.870 0.194 0.000 1.141 149 L CA 0.445 55.389 54.840 0.173 0.000 0.877 149 L CB 0.112 42.280 42.059 0.183 0.000 1.009 149 L HN 0.521 nan 8.230 nan 0.000 0.447 150 G N -0.787 108.068 108.800 0.092 0.000 2.142 150 G HA2 -0.314 3.535 3.960 -0.185 0.000 0.225 150 G HA3 -0.314 3.535 3.960 -0.185 0.000 0.225 150 G C 0.079 174.822 174.900 -0.262 0.000 1.015 150 G CA -0.130 44.908 45.100 -0.102 0.000 0.716 150 G HN 0.429 nan 8.290 nan 0.000 0.508 151 Y N -1.010 119.266 120.300 -0.040 0.000 2.588 151 Y HA 0.289 4.728 4.550 -0.185 0.000 0.247 151 Y C 2.171 178.133 175.900 0.103 0.000 1.157 151 Y CA 0.558 58.634 58.100 -0.041 0.000 1.215 151 Y CB 0.565 38.879 38.460 -0.244 0.000 1.245 151 Y HN 0.404 nan 8.280 nan 0.000 0.534 152 Q N 1.024 120.959 119.800 0.225 0.000 2.172 152 Q HA 0.243 4.472 4.340 -0.185 0.000 0.200 152 Q C 0.979 177.038 176.000 0.099 0.000 0.964 152 Q CA 1.227 57.143 55.803 0.188 0.000 0.855 152 Q CB 0.180 28.983 28.738 0.107 0.000 0.918 152 Q HN 0.493 nan 8.270 nan 0.000 0.444 153 G N 0.000 108.833 108.800 0.056 0.000 5.446 153 G HA2 0.000 3.849 3.960 -0.185 0.000 0.244 153 G HA3 0.000 3.849 3.960 -0.185 0.000 0.244 153 G CA 0.000 45.112 45.100 0.021 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925