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 2hle_1_B DATA FIRST_RESID 31 DATA SEQUENCE IVLEPIYWNS SNSKFLPGQG LVLYPQIGDK LDIIcPKVDS KTVXQYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKXXXXP LLNcARPDQD VKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVG 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 31 I HA 0.000 nan 4.170 nan 0.000 0.288 31 I C 0.000 176.130 176.117 0.022 0.000 1.063 31 I CA 0.000 61.307 61.300 0.013 0.000 1.566 31 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 32 V N 6.423 126.350 119.914 0.020 0.000 2.372 32 V HA 0.325 4.445 4.120 -0.000 0.000 0.261 32 V C 0.675 176.781 176.094 0.020 0.000 1.055 32 V CA -0.087 62.229 62.300 0.027 0.000 0.930 32 V CB 0.835 32.670 31.823 0.021 0.000 1.031 32 V HN 0.548 nan 8.190 nan 0.000 0.479 33 L N 3.290 124.528 121.223 0.026 0.000 2.466 33 L HA 0.464 4.804 4.340 -0.000 0.000 0.257 33 L C 1.091 177.973 176.870 0.020 0.000 1.189 33 L CA 0.082 54.929 54.840 0.011 0.000 0.813 33 L CB 0.152 42.210 42.059 -0.003 0.000 1.118 33 L HN 0.743 nan 8.230 nan 0.000 0.471 34 E N 1.437 121.646 120.200 0.015 0.000 2.417 34 E HA 0.236 4.586 4.350 -0.000 0.000 0.261 34 E C -2.285 174.330 176.600 0.025 0.000 1.000 34 E CA -1.630 54.786 56.400 0.027 0.000 0.919 34 E CB -1.045 28.671 29.700 0.026 0.000 0.955 34 E HN 0.396 nan 8.360 nan 0.000 0.455 35 P HA 0.015 nan 4.420 nan 0.000 0.264 35 P C -0.467 176.797 177.300 -0.060 0.000 1.173 35 P CA 0.334 63.394 63.100 -0.068 0.000 0.761 35 P CB 0.343 31.962 31.700 -0.135 0.000 0.794 36 I N 3.694 124.204 120.570 -0.100 0.000 2.354 36 I HA 0.206 4.375 4.170 -0.000 0.000 0.286 36 I C -0.283 175.823 176.117 -0.018 0.000 1.007 36 I CA -0.694 60.607 61.300 0.001 0.000 1.167 36 I CB 0.508 38.560 38.000 0.087 0.000 1.320 36 I HN 0.293 nan 8.210 nan 0.000 0.458 37 Y N 5.447 125.817 120.300 0.117 0.000 2.365 37 Y HA 0.091 4.642 4.550 0.000 0.000 0.340 37 Y C 0.114 176.168 175.900 0.257 0.000 1.016 37 Y CA -0.192 58.011 58.100 0.173 0.000 1.196 37 Y CB 0.998 39.522 38.460 0.107 0.000 1.167 37 Y HN 0.567 nan 8.280 nan 0.000 0.509 38 W N 7.466 128.903 121.300 0.228 0.000 2.120 38 W HA 0.297 4.956 4.660 -0.001 0.000 0.371 38 W C -1.274 175.313 176.519 0.114 0.000 0.865 38 W CA -0.303 57.138 57.345 0.161 0.000 1.529 38 W CB 0.137 29.611 29.460 0.024 0.000 1.623 38 W HN 0.675 nan 8.180 nan 0.000 0.325 39 N N 1.069 119.859 118.700 0.149 0.000 2.396 39 N HA 0.001 4.741 4.740 -0.000 0.000 0.275 39 N C 0.856 176.399 175.510 0.056 0.000 1.218 39 N CA 0.105 53.248 53.050 0.156 0.000 0.812 39 N CB 1.683 40.287 38.487 0.196 0.000 1.592 39 N HN 0.033 nan 8.380 nan 0.000 0.480 40 S N 0.033 115.778 115.700 0.074 0.000 2.474 40 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 40 S C 1.641 176.273 174.600 0.054 0.000 0.997 40 S CA 1.444 59.665 58.200 0.035 0.000 0.949 40 S CB -0.411 62.826 63.200 0.061 0.000 0.766 40 S HN 0.579 nan 8.310 nan 0.000 0.517 41 S N 1.363 117.100 115.700 0.061 0.000 2.515 41 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 41 S C 0.737 175.360 174.600 0.038 0.000 0.987 41 S CA 0.103 58.328 58.200 0.042 0.000 0.936 41 S CB -0.836 62.382 63.200 0.031 0.000 0.766 41 S HN 0.525 nan 8.310 nan 0.000 0.528 42 N N 2.782 121.523 118.700 0.068 0.000 2.406 42 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 42 N C 0.817 176.339 175.510 0.019 0.000 1.203 42 N CA 0.448 53.518 53.050 0.034 0.000 0.945 42 N CB 0.974 39.496 38.487 0.059 0.000 1.165 42 N HN 0.421 nan 8.380 nan 0.000 0.485 43 S N 2.114 117.794 115.700 -0.033 0.000 2.562 43 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 43 S C 1.893 176.448 174.600 -0.076 0.000 0.975 43 S CA 0.601 58.785 58.200 -0.026 0.000 0.918 43 S CB -0.191 62.996 63.200 -0.021 0.000 0.772 43 S HN 0.603 nan 8.310 nan 0.000 0.531 44 K N 0.998 121.283 120.400 -0.191 0.000 2.360 44 K HA 0.163 4.483 4.320 -0.000 0.000 0.201 44 K C 0.369 176.777 176.600 -0.320 0.000 1.046 44 K CA 0.712 56.834 56.287 -0.275 0.000 0.945 44 K CB -1.135 31.135 32.500 -0.384 0.000 0.750 44 K HN 0.577 nan 8.250 nan 0.000 0.464 45 F N 1.135 121.032 119.950 -0.087 0.000 2.464 45 F HA 0.353 4.880 4.527 -0.000 0.000 0.353 45 F C 0.353 176.109 175.800 -0.073 0.000 1.191 45 F CA -1.341 56.593 58.000 -0.109 0.000 1.147 45 F CB -0.105 38.780 39.000 -0.192 0.000 1.294 45 F HN -0.023 nan 8.300 nan 0.000 0.583 46 L N 5.212 126.492 121.223 0.095 0.000 2.375 46 L HA 0.399 4.739 4.340 -0.000 0.000 0.271 46 L C -1.901 174.998 176.870 0.048 0.000 1.107 46 L CA -2.330 52.539 54.840 0.048 0.000 0.806 46 L CB 0.451 42.523 42.059 0.022 0.000 1.146 46 L HN 0.259 nan 8.230 nan 0.000 0.447 47 P HA -0.149 nan 4.420 nan 0.000 0.255 47 P C 0.880 178.193 177.300 0.022 0.000 1.141 47 P CA 1.501 64.614 63.100 0.021 0.000 0.767 47 P CB 0.273 31.982 31.700 0.014 0.000 0.726 48 G N 2.861 111.672 108.800 0.019 0.000 4.236 48 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.222 48 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.222 48 G C 1.354 176.274 174.900 0.032 0.000 1.354 48 G CA 1.220 46.332 45.100 0.019 0.000 0.966 48 G HN 0.702 nan 8.290 nan 0.000 0.624 49 Q N 0.327 120.151 119.800 0.041 0.000 2.124 49 Q HA 0.389 4.729 4.340 -0.000 0.000 0.202 49 Q C 3.056 179.107 176.000 0.084 0.000 0.977 49 Q CA 2.395 58.232 55.803 0.056 0.000 0.850 49 Q CB -0.882 27.884 28.738 0.046 0.000 0.901 49 Q HN 2.919 nan 8.270 nan 0.000 0.429 50 G N -1.008 107.849 108.800 0.095 0.000 2.553 50 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.242 50 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.242 50 G C -0.148 174.855 174.900 0.171 0.000 1.277 50 G CA -0.062 45.139 45.100 0.167 0.000 0.910 50 G HN 1.098 nan 8.290 nan 0.000 0.576 51 L N 0.136 121.501 121.223 0.236 0.000 2.289 51 L HA 0.663 5.003 4.340 -0.000 0.000 0.285 51 L C -0.079 176.843 176.870 0.086 0.000 1.049 51 L CA -0.880 54.008 54.840 0.079 0.000 0.804 51 L CB 1.512 43.559 42.059 -0.021 0.000 1.195 51 L HN 0.558 nan 8.230 nan 0.000 0.428 52 V N 6.237 126.168 119.914 0.029 0.000 2.444 52 V HA 0.466 4.586 4.120 -0.000 0.000 0.294 52 V C -0.149 175.937 176.094 -0.013 0.000 1.022 52 V CA -0.507 61.807 62.300 0.022 0.000 0.850 52 V CB 1.673 33.508 31.823 0.020 0.000 0.992 52 V HN 0.594 nan 8.190 nan 0.000 0.426 53 L N 3.727 124.937 121.223 -0.022 0.000 2.319 53 L HA 0.812 5.152 4.340 -0.000 0.000 0.267 53 L C -0.501 176.312 176.870 -0.095 0.000 1.011 53 L CA -0.723 54.082 54.840 -0.058 0.000 0.818 53 L CB 2.174 44.201 42.059 -0.053 0.000 1.316 53 L HN 0.807 nan 8.230 nan 0.000 0.432 54 Y N 1.679 121.904 120.300 -0.124 0.000 2.705 54 Y HA 0.581 5.131 4.550 -0.000 0.000 0.355 54 Y C -2.715 173.054 175.900 -0.217 0.000 1.039 54 Y CA -2.219 55.793 58.100 -0.147 0.000 1.233 54 Y CB 0.141 38.545 38.460 -0.094 0.000 1.103 54 Y HN 0.323 nan 8.280 nan 0.000 0.624 55 P HA 0.350 nan 4.420 nan 0.000 0.290 55 P C -0.988 176.052 177.300 -0.435 0.000 1.276 55 P CA -0.286 62.483 63.100 -0.552 0.000 0.808 55 P CB 2.082 33.015 31.700 -1.279 0.000 0.966 56 Q N 1.702 121.337 119.800 -0.274 0.000 2.221 56 Q HA 0.349 4.689 4.340 -0.000 0.000 0.242 56 Q C 0.516 176.461 176.000 -0.092 0.000 0.940 56 Q CA -1.005 54.713 55.803 -0.142 0.000 0.896 56 Q CB 0.726 29.419 28.738 -0.075 0.000 1.226 56 Q HN 0.403 nan 8.270 nan 0.000 0.463 57 I N 1.142 121.714 120.570 0.002 0.000 2.775 57 I HA -0.027 4.143 4.170 -0.000 0.000 0.290 57 I C 1.517 177.682 176.117 0.080 0.000 1.203 57 I CA 1.620 62.973 61.300 0.088 0.000 1.433 57 I CB -0.660 37.402 38.000 0.103 0.000 1.354 57 I HN 0.992 nan 8.210 nan 0.000 0.579 58 G N 3.382 112.256 108.800 0.123 0.000 2.234 58 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 58 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 58 G C 0.287 175.252 174.900 0.108 0.000 0.997 58 G CA 0.236 45.395 45.100 0.098 0.000 0.623 58 G HN 0.917 nan 8.290 nan 0.000 0.514 59 D N 1.081 121.555 120.400 0.124 0.000 2.368 59 D HA 0.618 5.258 4.640 -0.000 0.000 0.240 59 D C 0.276 176.736 176.300 0.268 0.000 1.169 59 D CA 0.955 55.034 54.000 0.132 0.000 0.906 59 D CB 0.368 41.160 40.800 -0.013 0.000 1.187 59 D HN 0.519 nan 8.370 nan 0.000 0.435 60 K N -0.577 119.942 120.400 0.198 0.000 2.422 60 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 60 K C -1.530 175.172 176.600 0.170 0.000 0.933 60 K CA -0.706 55.680 56.287 0.164 0.000 0.798 60 K CB 2.434 34.974 32.500 0.066 0.000 1.238 60 K HN 0.456 nan 8.250 nan 0.000 0.428 61 L N 1.913 123.230 121.223 0.157 0.000 2.470 61 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 61 L C -1.706 175.208 176.870 0.073 0.000 0.964 61 L CA -0.406 54.520 54.840 0.144 0.000 0.839 61 L CB 1.852 44.077 42.059 0.277 0.000 1.276 61 L HN 0.441 nan 8.230 nan 0.000 0.403 62 D N 5.601 126.018 120.400 0.029 0.000 2.249 62 D HA 0.454 5.094 4.640 -0.000 0.000 0.246 62 D C -0.277 176.019 176.300 -0.007 0.000 1.114 62 D CA 0.464 54.461 54.000 -0.006 0.000 0.854 62 D CB 1.711 42.480 40.800 -0.053 0.000 1.132 62 D HN 0.456 nan 8.370 nan 0.000 0.461 63 I N 3.431 124.023 120.570 0.037 0.000 2.330 63 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 63 I C -0.421 175.691 176.117 -0.008 0.000 1.001 63 I CA -0.774 60.551 61.300 0.042 0.000 1.193 63 I CB 0.852 38.906 38.000 0.089 0.000 1.345 63 I HN 0.063 nan 8.210 nan 0.000 0.461 64 I N 6.122 126.635 120.570 -0.094 0.000 2.378 64 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 64 I C -0.242 175.930 176.117 0.093 0.000 0.992 64 I CA -0.221 61.025 61.300 -0.091 0.000 1.154 64 I CB 1.526 39.315 38.000 -0.353 0.000 1.315 64 I HN 0.480 nan 8.210 nan 0.000 0.448 65 c N 8.384 127.069 118.600 0.143 0.000 2.281 65 c HA 0.488 5.058 4.570 -0.000 0.000 0.336 65 c C -2.078 172.177 174.090 0.276 0.000 1.217 65 c CA -0.942 55.530 56.329 0.237 0.000 1.730 65 c CB -0.153 42.476 42.510 0.199 0.000 2.338 65 c HN 0.505 nan 8.230 nan 0.000 0.521 66 P HA 0.252 nan 4.420 nan 0.000 0.281 66 P C -0.717 176.760 177.300 0.295 0.000 1.249 66 P CA -0.606 62.684 63.100 0.318 0.000 0.810 66 P CB 0.648 32.547 31.700 0.332 0.000 1.008 67 K N 1.395 121.908 120.400 0.188 0.000 2.295 67 K HA 0.207 4.527 4.320 -0.000 0.000 0.270 67 K C -0.256 176.414 176.600 0.116 0.000 1.011 67 K CA -0.600 55.748 56.287 0.101 0.000 0.953 67 K CB 0.306 32.834 32.500 0.045 0.000 0.956 67 K HN 0.343 nan 8.250 nan 0.000 0.477 68 V N 1.787 121.745 119.914 0.073 0.000 2.387 68 V HA 0.158 4.278 4.120 -0.000 0.000 0.260 68 V C -0.277 175.835 176.094 0.029 0.000 1.054 68 V CA -0.485 61.862 62.300 0.079 0.000 0.967 68 V CB 0.005 31.886 31.823 0.097 0.000 1.036 68 V HN 0.874 nan 8.190 nan 0.000 0.481 69 D N 4.262 124.683 120.400 0.036 0.000 2.511 69 D HA 0.359 4.999 4.640 -0.000 0.000 0.283 69 D C 0.971 177.281 176.300 0.017 0.000 1.198 69 D CA -0.224 53.788 54.000 0.020 0.000 1.097 69 D CB 0.531 41.344 40.800 0.022 0.000 1.160 69 D HN 0.327 nan 8.370 nan 0.000 0.589 70 S N -1.920 113.787 115.700 0.012 0.000 2.575 70 S HA 0.243 4.713 4.470 -0.000 0.000 0.215 70 S C 0.710 175.317 174.600 0.011 0.000 0.966 70 S CA 0.141 58.347 58.200 0.010 0.000 0.911 70 S CB -0.435 62.769 63.200 0.007 0.000 0.780 70 S HN 0.630 nan 8.310 nan 0.000 0.514 71 K N 1.664 122.072 120.400 0.012 0.000 3.029 71 K HA 0.550 4.870 4.320 -0.000 0.000 0.169 71 K C -0.380 176.229 176.600 0.015 0.000 1.090 71 K CA -0.550 55.743 56.287 0.011 0.000 0.883 71 K CB -0.007 32.495 32.500 0.005 0.000 1.080 71 K HN 0.282 nan 8.250 nan 0.000 0.613 72 T N -2.295 112.273 114.554 0.023 0.000 3.802 72 T HA 0.346 4.696 4.350 -0.000 0.000 0.397 72 T C -0.166 174.559 174.700 0.041 0.000 1.404 72 T CA -0.492 61.627 62.100 0.033 0.000 1.151 72 T CB 0.139 69.033 68.868 0.043 0.000 1.329 72 T HN 0.237 nan 8.240 nan 0.000 0.474 76 Y N 0.822 121.142 120.300 0.035 0.000 2.307 76 Y HA 0.583 5.133 4.550 -0.000 0.000 0.324 76 Y C 0.459 176.328 175.900 -0.051 0.000 1.238 76 Y CA 0.311 58.385 58.100 -0.044 0.000 1.280 76 Y CB 1.327 39.696 38.460 -0.152 0.000 1.248 76 Y HN 0.436 nan 8.280 nan 0.000 0.508 77 E N 5.247 124.987 120.200 -0.768 0.000 2.073 77 E HA 0.300 4.650 4.350 -0.000 0.000 0.269 77 E C -2.065 173.925 176.600 -1.017 0.000 0.917 77 E CA -0.651 55.360 56.400 -0.648 0.000 0.757 77 E CB -0.036 29.488 29.700 -0.293 0.000 1.111 77 E HN 0.610 nan 8.360 nan 0.000 0.410 78 Y N 1.541 121.409 120.300 -0.720 0.000 2.480 78 Y HA 0.395 4.945 4.550 0.000 0.000 0.341 78 Y C -0.372 175.161 175.900 -0.612 0.000 1.031 78 Y CA 0.284 58.105 58.100 -0.466 0.000 1.295 78 Y CB 0.085 38.441 38.460 -0.174 0.000 1.162 78 Y HN 0.612 nan 8.280 nan 0.000 0.523 79 Y N 1.522 121.862 120.300 0.066 0.000 2.492 79 Y HA 0.444 4.994 4.550 0.000 0.000 0.346 79 Y C -0.316 175.571 175.900 -0.023 0.000 0.997 79 Y CA -1.481 56.656 58.100 0.061 0.000 1.025 79 Y CB 1.886 40.398 38.460 0.086 0.000 1.263 79 Y HN 0.263 nan 8.280 nan 0.000 0.454 80 K N 2.915 123.405 120.400 0.150 0.000 2.293 80 K HA 0.583 4.903 4.320 -0.000 0.000 0.267 80 K C -1.274 175.232 176.600 -0.157 0.000 1.010 80 K CA -0.617 55.643 56.287 -0.045 0.000 0.875 80 K CB 1.670 34.192 32.500 0.037 0.000 1.106 80 K HN 0.346 nan 8.250 nan 0.000 0.450 81 V N 4.067 123.721 119.914 -0.434 0.000 2.483 81 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 81 V C -0.859 174.912 176.094 -0.538 0.000 1.035 81 V CA -0.803 61.179 62.300 -0.529 0.000 0.896 81 V CB 0.663 31.936 31.823 -0.917 0.000 0.986 81 V HN 0.590 nan 8.190 nan 0.000 0.447 82 Y N 2.651 122.808 120.300 -0.239 0.000 2.512 82 Y HA 0.608 5.157 4.550 -0.000 0.000 0.348 82 Y C 0.021 175.859 175.900 -0.103 0.000 0.990 82 Y CA -0.907 57.101 58.100 -0.153 0.000 1.033 82 Y CB 2.250 40.665 38.460 -0.075 0.000 1.259 82 Y HN 0.644 nan 8.280 nan 0.000 0.461 83 M N 4.721 124.371 119.600 0.084 0.000 2.120 83 M HA 0.597 5.077 4.480 -0.000 0.000 0.354 83 M C -1.365 175.037 176.300 0.169 0.000 1.287 83 M CA -0.344 55.028 55.300 0.120 0.000 1.103 83 M CB 0.094 32.737 32.600 0.072 0.000 1.623 83 M HN 0.410 nan 8.290 nan 0.000 0.471 84 V N 2.359 122.393 119.914 0.200 0.000 3.074 84 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 84 V C -0.786 175.434 176.094 0.210 0.000 1.117 84 V CA -1.060 61.333 62.300 0.154 0.000 1.014 84 V CB 1.824 33.699 31.823 0.087 0.000 1.057 84 V HN 0.853 nan 8.190 nan 0.000 0.438 85 D N 0.928 121.410 120.400 0.138 0.000 2.313 85 D HA 0.121 4.761 4.640 -0.000 0.000 0.247 85 D C 1.052 177.377 176.300 0.042 0.000 1.094 85 D CA -0.069 54.017 54.000 0.144 0.000 0.925 85 D CB 2.009 42.862 40.800 0.089 0.000 1.188 85 D HN 0.529 nan 8.370 nan 0.000 0.430 86 K N 1.866 122.289 120.400 0.039 0.000 2.066 86 K HA -0.340 3.980 4.320 -0.000 0.000 0.221 86 K C 2.035 178.486 176.600 -0.249 0.000 1.056 86 K CA 3.017 59.129 56.287 -0.292 0.000 0.950 86 K CB -1.518 30.957 32.500 -0.042 0.000 0.726 86 K HN 0.732 nan 8.250 nan 0.000 0.456 87 D N -0.992 119.344 120.400 -0.107 0.000 2.178 87 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 87 D C 1.986 178.236 176.300 -0.084 0.000 0.980 87 D CA 1.615 55.564 54.000 -0.084 0.000 0.842 87 D CB -0.488 40.286 40.800 -0.043 0.000 0.948 87 D HN 0.717 nan 8.370 nan 0.000 0.472 88 Q N -1.023 118.734 119.800 -0.072 0.000 2.331 88 Q HA 0.248 4.588 4.340 -0.000 0.000 0.203 88 Q C 2.192 178.147 176.000 -0.076 0.000 0.944 88 Q CA 1.005 56.771 55.803 -0.061 0.000 0.892 88 Q CB 0.038 28.753 28.738 -0.038 0.000 0.983 88 Q HN 0.485 nan 8.270 nan 0.000 0.482 89 A N 0.003 122.747 122.820 -0.126 0.000 2.072 89 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 89 A C 0.083 177.568 177.584 -0.163 0.000 1.156 89 A CA 0.717 52.661 52.037 -0.155 0.000 0.701 89 A CB 0.317 19.128 19.000 -0.315 0.000 0.816 89 A HN 0.266 nan 8.150 nan 0.000 0.458 90 D N 0.017 120.313 120.400 -0.173 0.000 2.483 90 D HA 0.510 5.150 4.640 -0.000 0.000 0.281 90 D C -0.042 176.209 176.300 -0.082 0.000 1.174 90 D CA 0.373 54.296 54.000 -0.129 0.000 0.938 90 D CB 0.469 41.179 40.800 -0.151 0.000 1.002 90 D HN 0.323 nan 8.370 nan 0.000 0.501 91 R N 0.021 120.483 120.500 -0.062 0.000 2.569 91 R HA 0.582 4.922 4.340 -0.000 0.000 0.293 91 R C 0.082 176.357 176.300 -0.042 0.000 1.186 91 R CA -0.696 55.371 56.100 -0.055 0.000 0.956 91 R CB -0.725 29.550 30.300 -0.040 0.000 1.196 91 R HN 0.454 nan 8.270 nan 0.000 0.444 92 c N 0.926 119.501 118.600 -0.041 0.000 4.395 92 c HA -0.070 4.500 4.570 -0.000 0.000 0.314 92 c C 0.669 174.739 174.090 -0.034 0.000 1.198 92 c CA 0.730 57.044 56.329 -0.025 0.000 2.199 92 c CB -2.347 40.156 42.510 -0.012 0.000 1.280 92 c HN 1.335 nan 8.230 nan 0.000 0.686 93 T N 0.280 114.801 114.554 -0.054 0.000 2.883 93 T HA 0.862 5.212 4.350 -0.000 0.000 0.301 93 T C -0.377 174.252 174.700 -0.119 0.000 1.158 93 T CA -0.039 62.018 62.100 -0.072 0.000 1.007 93 T CB 1.498 70.331 68.868 -0.059 0.000 1.186 93 T HN 1.159 nan 8.240 nan 0.000 0.499 94 I N -1.550 118.921 120.570 -0.165 0.000 3.322 94 I HA 1.034 5.204 4.170 -0.000 0.000 0.313 94 I C -0.708 175.295 176.117 -0.190 0.000 1.129 94 I CA -1.221 59.916 61.300 -0.271 0.000 0.963 94 I CB 1.461 39.108 38.000 -0.590 0.000 1.273 94 I HN 0.945 nan 8.210 nan 0.000 0.473 101 L N 0.241 121.128 121.223 -0.560 0.000 2.209 101 L HA 0.219 4.559 4.340 -0.000 0.000 0.207 101 L C 0.510 177.161 176.870 -0.364 0.000 1.094 101 L CA 0.837 55.285 54.840 -0.654 0.000 0.790 101 L CB -0.165 41.270 42.059 -1.041 0.000 0.932 101 L HN 0.283 nan 8.230 nan 0.000 0.447 102 L N -0.110 120.893 121.223 -0.367 0.000 2.385 102 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 102 L C -0.585 176.146 176.870 -0.232 0.000 0.990 102 L CA -0.404 54.301 54.840 -0.225 0.000 0.821 102 L CB 1.859 43.768 42.059 -0.249 0.000 1.279 102 L HN -0.111 nan 8.230 nan 0.000 0.412 103 N N 1.705 120.330 118.700 -0.125 0.000 2.699 103 N HA 0.243 4.983 4.740 -0.000 0.000 0.232 103 N C -0.962 174.553 175.510 0.009 0.000 1.027 103 N CA -0.468 52.540 53.050 -0.069 0.000 0.920 103 N CB 0.625 39.083 38.487 -0.049 0.000 1.148 103 N HN 0.560 nan 8.380 nan 0.000 0.509 104 c N 3.377 121.998 118.600 0.036 0.000 2.262 104 c HA 0.611 5.181 4.570 -0.000 0.000 0.413 104 c C 0.932 175.112 174.090 0.151 0.000 1.019 104 c CA -0.792 55.607 56.329 0.116 0.000 1.320 104 c CB -1.844 40.736 42.510 0.116 0.000 1.657 104 c HN 0.746 nan 8.230 nan 0.000 0.510 105 A N 1.721 124.642 122.820 0.167 0.000 3.308 105 A HA 0.728 5.048 4.320 -0.000 0.000 0.275 105 A C 0.434 178.055 177.584 0.062 0.000 0.950 105 A CA -0.309 51.850 52.037 0.203 0.000 0.987 105 A CB 0.108 19.323 19.000 0.358 0.000 1.146 105 A HN 0.840 nan 8.150 nan 0.000 0.488 106 R N 0.896 121.312 120.500 -0.141 0.000 2.985 106 R HA 0.594 4.934 4.340 -0.000 0.000 0.259 106 R C -2.854 172.953 176.300 -0.822 0.000 1.815 106 R CA -0.763 55.151 56.100 -0.310 0.000 1.278 106 R CB -0.538 29.690 30.300 -0.121 0.000 1.403 106 R HN 0.232 nan 8.270 nan 0.000 0.534 107 P HA -0.167 nan 4.420 nan 0.000 0.216 107 P C 0.454 177.458 177.300 -0.493 0.000 1.150 107 P CA 1.340 63.725 63.100 -1.191 0.000 0.843 107 P CB 0.399 31.716 31.700 -0.639 0.000 0.787 108 D N -1.366 118.856 120.400 -0.297 0.000 2.325 108 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 108 D C 0.137 176.375 176.300 -0.103 0.000 1.122 108 D CA 0.225 54.135 54.000 -0.150 0.000 0.850 108 D CB -0.169 40.571 40.800 -0.101 0.000 0.921 108 D HN 0.122 nan 8.370 nan 0.000 0.513 109 Q N 0.170 119.900 119.800 -0.117 0.000 2.295 109 Q HA 0.200 4.540 4.340 -0.000 0.000 0.268 109 Q C -1.698 174.298 176.000 -0.006 0.000 1.010 109 Q CA -0.782 54.990 55.803 -0.051 0.000 0.856 109 Q CB 1.361 30.069 28.738 -0.051 0.000 1.349 109 Q HN -0.146 nan 8.270 nan 0.000 0.412 110 D N 1.883 122.301 120.400 0.030 0.000 2.339 110 D HA 0.251 4.891 4.640 -0.000 0.000 0.256 110 D C -0.966 175.367 176.300 0.056 0.000 1.214 110 D CA 0.337 54.382 54.000 0.074 0.000 0.877 110 D CB 0.968 41.819 40.800 0.085 0.000 1.111 110 D HN 0.124 nan 8.370 nan 0.000 0.478 111 V N 4.021 123.980 119.914 0.075 0.000 2.483 111 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 111 V C 0.108 176.231 176.094 0.048 0.000 1.035 111 V CA -0.620 61.712 62.300 0.053 0.000 0.896 111 V CB 1.729 33.590 31.823 0.064 0.000 0.986 111 V HN 0.397 nan 8.190 nan 0.000 0.447 112 K N 3.334 123.752 120.400 0.029 0.000 2.502 112 K HA 0.587 4.907 4.320 -0.000 0.000 0.257 112 K C -2.209 174.425 176.600 0.056 0.000 0.938 112 K CA -0.605 55.694 56.287 0.020 0.000 0.819 112 K CB 2.426 34.917 32.500 -0.016 0.000 1.333 112 K HN 0.510 nan 8.250 nan 0.000 0.434 113 F N 1.863 121.766 119.950 -0.079 0.000 2.529 113 F HA 0.345 4.872 4.527 -0.001 0.000 0.320 113 F C -0.606 175.149 175.800 -0.074 0.000 1.118 113 F CA -0.384 57.566 58.000 -0.083 0.000 0.915 113 F CB 2.048 40.985 39.000 -0.105 0.000 1.161 113 F HN 0.421 nan 8.300 nan 0.000 0.445 114 T N 7.117 121.425 114.554 -0.410 0.000 2.772 114 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 114 T C -0.347 174.184 174.700 -0.281 0.000 0.994 114 T CA -0.540 61.426 62.100 -0.224 0.000 0.951 114 T CB 0.120 68.894 68.868 -0.156 0.000 0.933 114 T HN 0.484 nan 8.240 nan 0.000 0.447 115 I N 4.151 124.704 120.570 -0.028 0.000 2.416 115 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 115 I C 0.331 176.337 176.117 -0.185 0.000 1.051 115 I CA -0.719 60.531 61.300 -0.083 0.000 1.375 115 I CB 1.120 38.935 38.000 -0.309 0.000 1.407 115 I HN 0.538 nan 8.210 nan 0.000 0.516 116 K N 6.743 127.070 120.400 -0.123 0.000 2.240 116 K HA 0.358 4.678 4.320 -0.000 0.000 0.271 116 K C -1.122 175.461 176.600 -0.030 0.000 1.018 116 K CA -0.191 56.070 56.287 -0.043 0.000 0.874 116 K CB 0.510 33.016 32.500 0.010 0.000 1.098 116 K HN 0.269 nan 8.250 nan 0.000 0.458 117 F N 5.215 125.201 119.950 0.060 0.000 2.515 117 F HA 0.179 4.704 4.527 -0.002 0.000 0.353 117 F C 0.294 176.199 175.800 0.176 0.000 1.213 117 F CA 0.069 58.094 58.000 0.043 0.000 1.194 117 F CB 0.337 39.222 39.000 -0.192 0.000 1.488 117 F HN 0.499 nan 8.300 nan 0.000 0.619 118 Q N 0.033 120.067 119.800 0.390 0.000 2.423 118 Q HA 0.450 4.790 4.340 -0.000 0.000 0.278 118 Q C -0.001 176.131 176.000 0.220 0.000 1.097 118 Q CA -0.927 55.021 55.803 0.241 0.000 0.809 118 Q CB 1.930 30.756 28.738 0.147 0.000 1.391 118 Q HN 0.292 nan 8.270 nan 0.000 0.428 119 E N 0.309 120.625 120.200 0.193 0.000 2.285 119 E HA 0.146 4.496 4.350 -0.000 0.000 0.194 119 E C -1.052 175.671 176.600 0.205 0.000 0.997 119 E CA 0.632 57.141 56.400 0.183 0.000 0.845 119 E CB 0.397 30.198 29.700 0.167 0.000 0.782 119 E HN 0.477 nan 8.360 nan 0.000 0.491 120 F N -0.493 119.460 119.950 0.004 0.000 2.588 120 F HA 0.399 4.928 4.527 0.004 0.000 0.318 120 F C -1.171 174.613 175.800 -0.027 0.000 1.155 120 F CA -0.895 57.092 58.000 -0.022 0.000 0.967 120 F CB 1.704 40.698 39.000 -0.009 0.000 1.236 120 F HN -0.306 nan 8.300 nan 0.000 0.455 121 S N 6.907 122.271 115.700 -0.559 0.000 2.454 121 S HA 0.528 4.998 4.470 -0.000 0.000 0.306 121 S C -1.870 172.335 174.600 -0.658 0.000 1.100 121 S CA -1.617 56.312 58.200 -0.452 0.000 1.087 121 S CB 1.465 64.499 63.200 -0.276 0.000 1.019 121 S HN 0.539 nan 8.310 nan 0.000 0.480 122 P HA -0.026 nan 4.420 nan 0.000 0.234 122 P C -0.019 177.165 177.300 -0.194 0.000 1.167 122 P CA 0.216 63.171 63.100 -0.243 0.000 0.763 122 P CB -0.253 31.407 31.700 -0.068 0.000 0.835 123 N N 1.040 119.633 118.700 -0.178 0.000 2.452 123 N HA -0.023 4.717 4.740 -0.000 0.000 0.266 123 N C 1.200 176.572 175.510 -0.230 0.000 1.175 123 N CA -0.160 52.815 53.050 -0.125 0.000 0.945 123 N CB 0.399 38.873 38.487 -0.023 0.000 1.063 123 N HN -0.174 nan 8.380 nan 0.000 0.472 124 L N 4.699 125.719 121.223 -0.338 0.000 2.089 124 L HA -0.052 4.288 4.340 -0.000 0.000 0.213 124 L C 0.997 177.460 176.870 -0.678 0.000 1.079 124 L CA 1.601 56.069 54.840 -0.619 0.000 0.758 124 L CB -0.238 41.238 42.059 -0.972 0.000 0.891 124 L HN 0.658 nan 8.230 nan 0.000 0.433 125 W N 0.295 121.548 121.300 -0.078 0.000 3.067 125 W HA 0.463 5.124 4.660 0.001 0.000 0.417 125 W C 0.898 177.365 176.519 -0.086 0.000 1.029 125 W CA -0.172 57.131 57.345 -0.070 0.000 1.992 125 W CB -1.060 28.377 29.460 -0.039 0.000 1.122 125 W HN 0.187 nan 8.180 nan 0.000 0.681 126 G N 1.293 110.100 108.800 0.012 0.000 2.544 126 G HA2 0.347 4.307 3.960 -0.000 0.000 0.242 126 G HA3 0.347 4.307 3.960 -0.000 0.000 0.242 126 G C -0.400 174.422 174.900 -0.129 0.000 1.247 126 G CA -0.442 44.629 45.100 -0.048 0.000 0.840 126 G HN -0.004 nan 8.290 nan 0.000 0.578 127 L N 1.092 122.223 121.223 -0.154 0.000 2.305 127 L HA 0.366 4.706 4.340 -0.000 0.000 0.281 127 L C 0.283 176.734 176.870 -0.699 0.000 1.085 127 L CA -0.060 54.536 54.840 -0.406 0.000 0.813 127 L CB 0.941 42.864 42.059 -0.227 0.000 1.157 127 L HN 0.527 nan 8.230 nan 0.000 0.436 128 E N 3.791 123.381 120.200 -1.017 0.000 2.256 128 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 128 E C -1.571 174.503 176.600 -0.878 0.000 0.877 128 E CA -0.521 55.459 56.400 -0.700 0.000 0.757 128 E CB 2.400 31.907 29.700 -0.321 0.000 1.183 128 E HN 0.263 nan 8.360 nan 0.000 0.418 129 F N 0.982 120.894 119.950 -0.064 0.000 2.578 129 F HA 0.276 4.802 4.527 -0.002 0.000 0.311 129 F C -0.090 175.816 175.800 0.176 0.000 1.094 129 F CA -1.050 56.907 58.000 -0.071 0.000 0.923 129 F CB 1.966 40.862 39.000 -0.173 0.000 1.230 129 F HN 0.190 nan 8.300 nan 0.000 0.450 130 Q N 1.620 121.753 119.800 0.555 0.000 2.290 130 Q HA 0.518 4.858 4.340 -0.000 0.000 0.259 130 Q C -0.106 176.060 176.000 0.277 0.000 0.941 130 Q CA -1.123 54.883 55.803 0.340 0.000 0.912 130 Q CB 1.284 30.178 28.738 0.260 0.000 1.244 130 Q HN 0.672 nan 8.270 nan 0.000 0.441 131 K N 2.648 123.157 120.400 0.182 0.000 2.543 131 K HA -0.146 4.174 4.320 -0.000 0.000 0.279 131 K C 0.518 177.174 176.600 0.093 0.000 1.001 131 K CA 0.504 56.861 56.287 0.116 0.000 1.088 131 K CB -0.467 32.082 32.500 0.082 0.000 0.863 131 K HN 0.898 nan 8.250 nan 0.000 0.488 132 N N -0.070 118.669 118.700 0.065 0.000 2.758 132 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 132 N C -0.441 175.087 175.510 0.029 0.000 1.076 132 N CA 1.728 54.799 53.050 0.036 0.000 0.696 132 N CB -0.456 38.046 38.487 0.026 0.000 0.979 132 N HN 0.872 nan 8.380 nan 0.000 0.550 133 K N 0.572 120.999 120.400 0.045 0.000 2.443 133 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 133 K C -1.538 174.982 176.600 -0.133 0.000 0.972 133 K CA -0.693 55.565 56.287 -0.048 0.000 0.833 133 K CB 1.491 33.966 32.500 -0.041 0.000 1.317 133 K HN -0.073 nan 8.250 nan 0.000 0.441 134 D N 2.296 122.494 120.400 -0.336 0.000 2.248 134 D HA 0.244 4.884 4.640 -0.000 0.000 0.246 134 D C -0.256 175.619 176.300 -0.709 0.000 1.027 134 D CA -0.231 53.525 54.000 -0.407 0.000 0.853 134 D CB 1.284 41.871 40.800 -0.356 0.000 1.243 134 D HN 0.575 nan 8.370 nan 0.000 0.462 135 Y N -0.129 119.954 120.300 -0.361 0.000 2.678 135 Y HA 0.054 4.603 4.550 -0.001 0.000 0.274 135 Y C -0.441 175.456 175.900 -0.005 0.000 1.114 135 Y CA -0.010 58.037 58.100 -0.089 0.000 1.274 135 Y CB 0.413 38.968 38.460 0.158 0.000 1.438 135 Y HN 0.352 nan 8.280 nan 0.000 0.493 136 Y N -0.264 120.201 120.300 0.276 0.000 2.551 136 Y HA -0.122 4.429 4.550 0.001 0.000 0.021 136 Y C -1.028 174.986 175.900 0.190 0.000 1.753 136 Y CA -0.984 57.234 58.100 0.196 0.000 1.389 136 Y CB -1.385 37.157 38.460 0.137 0.000 2.037 136 Y HN -0.028 nan 8.280 nan 0.000 0.260 137 I N 4.633 125.410 120.570 0.345 0.000 2.610 137 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 137 I C -0.443 175.853 176.117 0.297 0.000 1.163 137 I CA -0.856 60.590 61.300 0.244 0.000 1.044 137 I CB 1.673 39.783 38.000 0.183 0.000 1.251 137 I HN 0.585 nan 8.210 nan 0.000 0.424 138 I N 1.778 122.486 120.570 0.231 0.000 3.343 138 I HA 0.808 4.978 4.170 -0.000 0.000 0.315 138 I C -0.923 175.337 176.117 0.237 0.000 1.153 138 I CA -0.676 60.788 61.300 0.274 0.000 0.952 138 I CB 2.420 40.520 38.000 0.166 0.000 1.287 138 I HN 0.465 nan 8.210 nan 0.000 0.472 139 S N -0.012 115.871 115.700 0.304 0.000 2.575 139 S HA 0.471 4.941 4.470 -0.000 0.000 0.278 139 S C 0.098 174.827 174.600 0.216 0.000 1.139 139 S CA 0.031 58.394 58.200 0.270 0.000 0.954 139 S CB 1.450 64.846 63.200 0.327 0.000 1.054 139 S HN 0.887 nan 8.310 nan 0.000 0.483 140 T N 0.744 115.406 114.554 0.179 0.000 3.122 140 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 140 T C 0.444 175.229 174.700 0.142 0.000 1.067 140 T CA -0.300 61.871 62.100 0.118 0.000 0.966 140 T CB -0.162 68.732 68.868 0.044 0.000 1.002 140 T HN 0.386 nan 8.240 nan 0.000 0.542 141 S N 3.660 119.493 115.700 0.222 0.000 2.580 141 S HA 0.229 4.699 4.470 -0.000 0.000 0.274 141 S C 1.116 175.845 174.600 0.216 0.000 1.329 141 S CA -0.836 57.489 58.200 0.208 0.000 1.036 141 S CB 0.550 63.904 63.200 0.257 0.000 0.919 141 S HN 0.688 nan 8.310 nan 0.000 0.515 142 N N 0.864 119.634 118.700 0.117 0.000 2.279 142 N HA 0.119 4.859 4.740 -0.000 0.000 0.226 142 N C 0.925 176.464 175.510 0.048 0.000 1.126 142 N CA 0.434 53.543 53.050 0.097 0.000 0.846 142 N CB 0.233 38.752 38.487 0.053 0.000 1.050 142 N HN 0.913 nan 8.380 nan 0.000 0.502 143 G N 0.435 109.200 108.800 -0.060 0.000 2.241 143 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 143 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 143 G C 0.060 174.862 174.900 -0.162 0.000 0.998 143 G CA 0.439 45.361 45.100 -0.296 0.000 0.621 143 G HN 0.779 nan 8.290 nan 0.000 0.519 144 S N -0.313 115.343 115.700 -0.073 0.000 2.681 144 S HA 0.752 5.222 4.470 -0.000 0.000 0.299 144 S C 1.078 175.574 174.600 -0.173 0.000 1.113 144 S CA -0.096 58.060 58.200 -0.073 0.000 1.013 144 S CB 2.159 65.320 63.200 -0.064 0.000 1.076 144 S HN 0.801 nan 8.310 nan 0.000 0.534 145 L N 1.107 122.080 121.223 -0.417 0.000 2.046 145 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 145 L C 2.334 179.059 176.870 -0.242 0.000 1.077 145 L CA 1.983 56.476 54.840 -0.579 0.000 0.747 145 L CB -1.335 40.297 42.059 -0.713 0.000 0.896 145 L HN 0.896 nan 8.230 nan 0.000 0.432 146 E N -0.716 119.386 120.200 -0.164 0.000 2.130 146 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 146 E C 1.927 178.495 176.600 -0.053 0.000 0.998 146 E CA 1.440 57.786 56.400 -0.090 0.000 0.806 146 E CB -0.533 29.127 29.700 -0.066 0.000 0.738 146 E HN 0.566 nan 8.360 nan 0.000 0.459 147 G N -0.689 108.085 108.800 -0.043 0.000 3.126 147 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.224 147 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.224 147 G C 1.174 176.089 174.900 0.026 0.000 1.142 147 G CA -0.171 44.927 45.100 -0.003 0.000 0.759 147 G HN 0.115 nan 8.290 nan 0.000 0.550 148 L N 2.369 123.601 121.223 0.016 0.000 2.082 148 L HA -0.212 4.128 4.340 -0.000 0.000 0.223 148 L C 1.566 178.492 176.870 0.092 0.000 1.086 148 L CA 2.628 57.508 54.840 0.067 0.000 0.793 148 L CB -0.480 41.617 42.059 0.063 0.000 0.896 148 L HN 0.400 nan 8.230 nan 0.000 0.441 149 D N -2.145 118.293 120.400 0.063 0.000 2.342 149 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 149 D C 0.111 176.445 176.300 0.056 0.000 1.101 149 D CA -0.203 53.840 54.000 0.072 0.000 0.837 149 D CB -0.767 40.061 40.800 0.047 0.000 0.938 149 D HN 0.234 nan 8.370 nan 0.000 0.508 150 N N 1.899 120.630 118.700 0.052 0.000 2.429 150 N HA -0.030 4.710 4.740 -0.000 0.000 0.271 150 N C 0.972 176.498 175.510 0.027 0.000 1.272 150 N CA 0.173 53.243 53.050 0.034 0.000 0.921 150 N CB 0.724 39.232 38.487 0.035 0.000 1.128 150 N HN 0.212 nan 8.380 nan 0.000 0.481 151 Q N 1.020 120.820 119.800 -0.000 0.000 2.515 151 Q HA -0.061 4.279 4.340 -0.000 0.000 0.212 151 Q C -0.318 175.654 176.000 -0.048 0.000 0.970 151 Q CA 0.870 56.649 55.803 -0.040 0.000 0.941 151 Q CB 0.116 28.825 28.738 -0.047 0.000 0.998 151 Q HN 0.707 nan 8.270 nan 0.000 0.518 152 E N -1.559 118.629 120.200 -0.019 0.000 2.321 152 E HA 0.555 4.905 4.350 -0.000 0.000 0.281 152 E C -0.104 176.498 176.600 0.003 0.000 0.910 152 E CA -0.237 56.153 56.400 -0.016 0.000 0.770 152 E CB 1.969 31.657 29.700 -0.021 0.000 1.225 152 E HN 0.024 nan 8.360 nan 0.000 0.417 153 G N 1.574 110.378 108.800 0.007 0.000 2.390 153 G HA2 0.405 4.365 3.960 -0.000 0.000 0.202 153 G HA3 0.405 4.365 3.960 -0.000 0.000 0.202 153 G C 0.185 175.105 174.900 0.033 0.000 1.210 153 G CA -0.013 45.098 45.100 0.017 0.000 1.271 153 G HN 1.715 nan 8.290 nan 0.000 0.543 154 G N -2.762 106.069 108.800 0.052 0.000 2.484 154 G HA2 0.522 4.482 3.960 -0.000 0.000 0.685 154 G HA3 0.522 4.482 3.960 -0.000 0.000 0.685 154 G C 1.481 176.415 174.900 0.057 0.000 1.294 154 G CA 1.178 46.326 45.100 0.081 0.000 0.879 154 G HN 2.841 nan 8.290 nan 0.000 0.646 155 V N 0.270 120.223 119.914 0.065 0.000 0.673 155 V HA -0.534 3.586 4.120 -0.000 0.000 0.092 155 V C 3.587 179.653 176.094 -0.047 0.000 1.052 155 V CA 4.738 67.049 62.300 0.018 0.000 3.156 155 V CB -1.947 29.946 31.823 0.116 0.000 0.340 155 V HN 2.889 nan 8.190 nan 0.000 0.313 156 c N -1.007 117.594 118.600 0.001 0.000 2.349 156 c HA -0.052 4.518 4.570 -0.000 0.000 0.274 156 c C 3.016 177.096 174.090 -0.018 0.000 1.178 156 c CA 4.548 60.874 56.329 -0.004 0.000 1.769 156 c CB -0.902 41.627 42.510 0.033 0.000 2.047 156 c HN 2.056 nan 8.230 nan 0.000 0.448 157 Q N -2.237 117.560 119.800 -0.006 0.000 2.282 157 Q HA 0.146 4.486 4.340 -0.000 0.000 0.206 157 Q C 1.561 177.557 176.000 -0.008 0.000 0.878 157 Q CA 1.221 57.019 55.803 -0.008 0.000 0.944 157 Q CB -0.477 28.258 28.738 -0.005 0.000 1.100 157 Q HN 0.791 nan 8.270 nan 0.000 0.509 158 T N -1.089 113.459 114.554 -0.009 0.000 3.056 158 T HA 0.264 4.614 4.350 -0.000 0.000 0.241 158 T C 1.923 176.613 174.700 -0.017 0.000 1.006 158 T CA 1.211 63.307 62.100 -0.006 0.000 1.115 158 T CB 0.527 69.398 68.868 0.006 0.000 0.939 158 T HN 0.555 nan 8.240 nan 0.000 0.462 159 R N 0.271 120.747 120.500 -0.041 0.000 2.565 159 R HA 0.800 5.140 4.340 -0.000 0.000 0.347 159 R C 1.012 177.254 176.300 -0.096 0.000 1.010 159 R CA 0.887 56.950 56.100 -0.062 0.000 1.126 159 R CB -0.800 29.451 30.300 -0.081 0.000 1.331 159 R HN 0.621 nan 8.270 nan 0.000 0.552 160 A N 0.106 122.878 122.820 -0.080 0.000 2.822 160 A HA -0.155 4.165 4.320 -0.000 0.000 0.287 160 A C 0.750 178.225 177.584 -0.183 0.000 1.479 160 A CA 1.177 53.172 52.037 -0.070 0.000 0.779 160 A CB -2.281 16.715 19.000 -0.008 0.000 1.022 160 A HN 0.523 nan 8.150 nan 0.000 0.532 161 M N 0.372 119.764 119.600 -0.347 0.000 3.011 161 M HA 0.173 4.653 4.480 -0.000 0.000 0.292 161 M C 0.564 176.548 176.300 -0.527 0.000 1.440 161 M CA 0.826 55.625 55.300 -0.834 0.000 1.552 161 M CB -0.597 31.463 32.600 -0.901 0.000 1.187 161 M HN 0.606 nan 8.290 nan 0.000 0.520 162 K N 2.342 122.562 120.400 -0.299 0.000 2.579 162 K HA 0.696 5.016 4.320 -0.000 0.000 0.284 162 K C -1.484 175.305 176.600 0.314 0.000 0.990 162 K CA -0.910 55.447 56.287 0.117 0.000 0.880 162 K CB 1.991 34.579 32.500 0.148 0.000 1.488 162 K HN 0.328 nan 8.250 nan 0.000 0.425 163 I N 1.250 122.052 120.570 0.386 0.000 2.603 163 I HA 0.408 4.578 4.170 -0.000 0.000 0.300 163 I C -1.144 175.142 176.117 0.281 0.000 1.017 163 I CA -1.462 60.037 61.300 0.332 0.000 1.098 163 I CB 1.829 40.036 38.000 0.345 0.000 1.279 163 I HN 0.519 nan 8.210 nan 0.000 0.437 164 L N 6.073 127.405 121.223 0.181 0.000 2.372 164 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 164 L C -1.156 175.692 176.870 -0.037 0.000 0.988 164 L CA -0.411 54.451 54.840 0.037 0.000 0.833 164 L CB 1.499 43.623 42.059 0.109 0.000 1.236 164 L HN 0.543 nan 8.230 nan 0.000 0.410 165 M N 5.370 124.921 119.600 -0.082 0.000 2.047 165 M HA 0.420 4.900 4.480 -0.000 0.000 0.342 165 M C -0.213 176.039 176.300 -0.080 0.000 1.058 165 M CA -0.138 55.132 55.300 -0.050 0.000 0.991 165 M CB 0.985 33.611 32.600 0.042 0.000 1.474 165 M HN 0.373 nan 8.290 nan 0.000 0.419 166 K N 3.340 123.680 120.400 -0.099 0.000 2.183 166 K HA 0.346 4.666 4.320 -0.000 0.000 0.272 166 K C -0.717 175.833 176.600 -0.084 0.000 1.113 166 K CA -0.317 55.921 56.287 -0.082 0.000 0.949 166 K CB 0.248 32.708 32.500 -0.067 0.000 1.365 166 K HN 0.420 nan 8.250 nan 0.000 0.420 167 V N 2.043 121.939 119.914 -0.031 0.000 2.732 167 V HA 0.370 4.490 4.120 -0.000 0.000 0.297 167 V C 0.990 177.078 176.094 -0.011 0.000 1.060 167 V CA 0.204 62.474 62.300 -0.049 0.000 1.038 167 V CB 0.952 32.827 31.823 0.086 0.000 1.003 167 V HN 1.049 nan 8.190 nan 0.000 0.481 168 G N 0.000 108.777 108.800 -0.038 0.000 5.446 168 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 168 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 168 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925