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 1ut8_1_A DATA FIRST_RESID 20 DATA SEQUENCE RNLMIVDGTN LGFRFKHNNS KKPFASSYVS TIQSLAKSYS ARTTIVLGDK DATA SEQUENCE GKSVFRLEHL PEYKGNRDEK YAQRTEEEKA LDEQFFEYLK DAFELCKTTF DATA SEQUENCE PTFTIRGVEA DDMAAYIVKL IGHLYDHVWL ISTDGDWDTL LTDKVSRFSF DATA SEQUENCE TTRREYHLRD MYEHHNVDDV EQFISLKAIM GDLGDNIRGV EGIGAKRGYN DATA SEQUENCE IIREFGNVLD IIDQLPLPGK QKYIQNLNAS EELLFRNLIL VDLPTYCVDA DATA SEQUENCE IAAVGQDVLD KFTKDILEIA EQ 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.477 176.300 0.296 0.000 0.893 20 R CA 0.000 56.218 56.100 0.197 0.000 0.921 20 R CB 0.000 30.411 30.300 0.185 0.000 0.687 21 N N 0.853 119.726 118.700 0.288 0.000 2.525 21 N HA 0.539 5.279 4.740 0.001 0.000 0.288 21 N C -0.651 174.910 175.510 0.085 0.000 1.242 21 N CA -0.839 52.390 53.050 0.298 0.000 0.905 21 N CB 1.355 40.095 38.487 0.421 0.000 1.258 21 N HN 0.399 nan 8.380 nan 0.000 0.551 22 L N 0.138 121.277 121.223 -0.140 0.000 2.317 22 L HA 0.602 4.942 4.340 0.001 0.000 0.281 22 L C -0.706 176.127 176.870 -0.061 0.000 1.024 22 L CA -0.248 54.328 54.840 -0.441 0.000 0.810 22 L CB 1.089 42.640 42.059 -0.846 0.000 1.240 22 L HN 0.520 nan 8.230 nan 0.000 0.427 23 M N 6.218 125.803 119.600 -0.026 0.000 2.197 23 M HA 0.550 5.030 4.480 0.001 0.000 0.301 23 M C -1.715 174.628 176.300 0.072 0.000 0.987 23 M CA -0.344 54.997 55.300 0.067 0.000 0.921 23 M CB 1.213 33.847 32.600 0.057 0.000 1.569 23 M HN 0.595 nan 8.290 nan 0.000 0.431 24 I N 5.579 126.231 120.570 0.137 0.000 2.355 24 I HA 0.417 4.587 4.170 0.001 0.000 0.288 24 I C -0.671 175.593 176.117 0.246 0.000 0.999 24 I CA -0.940 60.488 61.300 0.213 0.000 1.163 24 I CB 1.659 39.821 38.000 0.269 0.000 1.316 24 I HN 0.348 nan 8.210 nan 0.000 0.454 25 V N 4.355 124.393 119.914 0.207 0.000 2.617 25 V HA 0.234 4.354 4.120 0.001 0.000 0.298 25 V C 0.013 176.218 176.094 0.184 0.000 1.048 25 V CA -0.573 61.810 62.300 0.139 0.000 0.964 25 V CB 1.967 33.843 31.823 0.088 0.000 1.004 25 V HN 0.635 nan 8.190 nan 0.000 0.466 26 D N 2.670 123.054 120.400 -0.027 0.000 2.500 26 D HA 0.265 4.905 4.640 0.001 0.000 0.219 26 D C 1.213 177.630 176.300 0.195 0.000 1.137 26 D CA 0.342 54.315 54.000 -0.046 0.000 0.946 26 D CB 1.174 41.584 40.800 -0.648 0.000 1.022 26 D HN 0.632 nan 8.370 nan 0.000 0.518 27 G N 2.430 111.485 108.800 0.425 0.000 2.553 27 G HA2 -0.346 3.614 3.960 0.001 0.000 0.218 27 G HA3 -0.346 3.614 3.960 0.001 0.000 0.218 27 G C 1.411 176.673 174.900 0.604 0.000 1.195 27 G CA 1.443 46.947 45.100 0.674 0.000 0.779 27 G HN 0.489 nan 8.290 nan 0.000 0.577 28 T N 0.928 115.884 114.554 0.670 0.000 2.788 28 T HA -0.163 4.187 4.350 0.001 0.000 0.268 28 T C 2.202 177.221 174.700 0.532 0.000 1.044 28 T CA 1.211 63.662 62.100 0.585 0.000 1.139 28 T CB -0.304 68.931 68.868 0.613 0.000 0.867 28 T HN 0.377 nan 8.240 nan 0.000 0.454 29 N N 1.182 120.120 118.700 0.398 0.000 2.084 29 N HA -0.083 4.657 4.740 0.001 0.000 0.190 29 N C 1.978 177.624 175.510 0.225 0.000 1.030 29 N CA 1.063 54.282 53.050 0.281 0.000 0.849 29 N CB -0.325 38.198 38.487 0.060 0.000 1.012 29 N HN 0.263 nan 8.380 nan 0.000 0.423 30 L N 1.229 122.556 121.223 0.174 0.000 2.093 30 L HA 0.058 4.398 4.340 0.001 0.000 0.208 30 L C 2.306 179.319 176.870 0.237 0.000 1.085 30 L CA 1.896 56.810 54.840 0.123 0.000 0.755 30 L CB -1.106 40.957 42.059 0.006 0.000 0.904 30 L HN 0.208 nan 8.230 nan 0.000 0.435 31 G N -1.067 107.919 108.800 0.310 0.000 2.446 31 G HA2 -0.326 3.634 3.960 0.001 0.000 0.217 31 G HA3 -0.326 3.634 3.960 0.001 0.000 0.217 31 G C 1.453 176.415 174.900 0.103 0.000 1.168 31 G CA 0.943 46.134 45.100 0.152 0.000 0.771 31 G HN 0.392 nan 8.290 nan 0.000 0.551 32 F N 0.792 120.838 119.950 0.160 0.000 2.269 32 F HA 0.022 4.549 4.527 0.000 0.000 0.301 32 F C 2.673 178.165 175.800 -0.512 0.000 1.082 32 F CA 1.258 59.046 58.000 -0.354 0.000 1.360 32 F CB -0.057 38.775 39.000 -0.280 0.000 1.041 32 F HN 0.053 nan 8.300 nan 0.000 0.512 33 R N -0.282 120.198 120.500 -0.035 0.000 2.090 33 R HA -0.093 4.248 4.340 0.001 0.000 0.228 33 R C 1.876 178.025 176.300 -0.252 0.000 1.110 33 R CA 1.492 57.537 56.100 -0.091 0.000 0.973 33 R CB -1.060 29.153 30.300 -0.146 0.000 0.869 33 R HN 0.219 nan 8.270 nan 0.000 0.440 34 F N 0.707 120.455 119.950 -0.336 0.000 2.407 34 F HA 0.022 4.549 4.527 0.000 0.000 0.299 34 F C 2.227 177.825 175.800 -0.337 0.000 1.097 34 F CA 1.278 59.029 58.000 -0.417 0.000 1.422 34 F CB -0.057 38.450 39.000 -0.822 0.000 1.067 34 F HN 0.090 nan 8.300 nan 0.000 0.539 35 K N -0.472 119.802 120.400 -0.211 0.000 2.044 35 K HA -0.138 4.182 4.320 0.001 0.000 0.204 35 K C 2.028 178.553 176.600 -0.125 0.000 1.049 35 K CA 1.201 57.383 56.287 -0.175 0.000 0.945 35 K CB -0.256 31.904 32.500 -0.568 0.000 0.724 35 K HN 0.178 nan 8.250 nan 0.000 0.440 36 H N 1.190 120.220 119.070 -0.066 0.000 2.387 36 H HA -0.075 4.481 4.556 0.000 0.000 0.299 36 H C 1.907 177.203 175.328 -0.052 0.000 1.099 36 H CA 1.238 57.252 56.048 -0.058 0.000 1.315 36 H CB -0.345 29.377 29.762 -0.068 0.000 1.380 36 H HN 0.345 nan 8.280 nan 0.000 0.513 37 N N 0.803 119.518 118.700 0.026 0.000 2.244 37 N HA -0.104 4.636 4.740 0.001 0.000 0.183 37 N C 0.288 175.816 175.510 0.030 0.000 1.016 37 N CA 0.688 53.732 53.050 -0.011 0.000 0.866 37 N CB 0.204 38.632 38.487 -0.100 0.000 0.980 37 N HN 0.301 nan 8.380 nan 0.000 0.430 38 N N -0.912 117.824 118.700 0.061 0.000 2.718 38 N HA 0.068 4.808 4.740 0.001 0.000 0.260 38 N C -1.003 174.591 175.510 0.139 0.000 1.089 38 N CA -0.092 53.014 53.050 0.094 0.000 1.021 38 N CB 0.965 39.515 38.487 0.104 0.000 1.618 38 N HN -0.294 nan 8.380 nan 0.000 0.554 39 S N 1.841 117.617 115.700 0.127 0.000 2.575 39 S HA 0.117 4.588 4.470 0.001 0.000 0.215 39 S C 1.235 175.959 174.600 0.208 0.000 0.966 39 S CA 0.146 58.441 58.200 0.158 0.000 0.911 39 S CB 0.380 63.639 63.200 0.097 0.000 0.780 39 S HN 0.477 nan 8.310 nan 0.000 0.514 40 K N 1.513 122.027 120.400 0.190 0.000 2.286 40 K HA 0.215 4.535 4.320 0.001 0.000 0.203 40 K C 0.755 177.489 176.600 0.224 0.000 1.078 40 K CA 0.274 56.677 56.287 0.194 0.000 0.957 40 K CB -0.219 32.351 32.500 0.117 0.000 1.018 40 K HN 0.151 nan 8.250 nan 0.000 0.484 41 K N 3.010 123.498 120.400 0.148 0.000 2.368 41 K HA 0.140 4.460 4.320 0.001 0.000 0.282 41 K C -2.427 174.116 176.600 -0.096 0.000 1.035 41 K CA -1.621 54.690 56.287 0.041 0.000 0.973 41 K CB 0.582 33.114 32.500 0.053 0.000 0.957 41 K HN -0.202 nan 8.250 nan 0.000 0.474 42 P HA -0.006 nan 4.420 nan 0.000 0.269 42 P C -0.502 176.515 177.300 -0.472 0.000 1.215 42 P CA 0.007 62.485 63.100 -1.037 0.000 0.780 42 P CB 0.231 31.370 31.700 -0.934 0.000 0.898 43 F N -0.901 118.781 119.950 -0.448 0.000 2.871 43 F HA 0.524 5.051 4.527 0.001 0.000 0.344 43 F C 1.726 177.263 175.800 -0.438 0.000 1.078 43 F CA -0.055 57.724 58.000 -0.367 0.000 1.149 43 F CB -1.295 37.491 39.000 -0.357 0.000 1.087 43 F HN 0.198 nan 8.300 nan 0.000 0.557 44 A N 0.906 123.337 122.820 -0.649 0.000 1.929 44 A HA -0.320 4.001 4.320 0.001 0.000 0.221 44 A C 2.474 179.942 177.584 -0.193 0.000 1.211 44 A CA 2.808 54.575 52.037 -0.451 0.000 0.657 44 A CB -1.435 17.291 19.000 -0.456 0.000 0.827 44 A HN 0.510 nan 8.150 nan 0.000 0.462 45 S N -1.015 114.590 115.700 -0.159 0.000 2.344 45 S HA -0.138 4.332 4.470 0.001 0.000 0.217 45 S C 2.275 176.876 174.600 0.002 0.000 1.033 45 S CA 1.854 60.016 58.200 -0.063 0.000 1.017 45 S CB -0.516 62.646 63.200 -0.064 0.000 0.941 45 S HN 0.616 nan 8.310 nan 0.000 0.430 46 S N 0.143 115.846 115.700 0.005 0.000 2.383 46 S HA -0.120 4.351 4.470 0.001 0.000 0.229 46 S C 1.454 176.103 174.600 0.081 0.000 1.030 46 S CA 1.474 59.725 58.200 0.085 0.000 1.002 46 S CB -0.709 62.616 63.200 0.208 0.000 0.829 46 S HN 0.660 nan 8.310 nan 0.000 0.467 47 Y N 2.536 122.646 120.300 -0.316 0.000 1.993 47 Y HA -0.304 4.246 4.550 0.001 0.000 0.267 47 Y C 2.324 178.218 175.900 -0.010 0.000 1.155 47 Y CA 2.007 59.890 58.100 -0.360 0.000 1.105 47 Y CB -0.816 37.392 38.460 -0.419 0.000 0.960 47 Y HN 0.049 nan 8.280 nan 0.000 0.486 48 V N -0.596 119.506 119.914 0.313 0.000 2.287 48 V HA -0.336 3.784 4.120 0.001 0.000 0.248 48 V C 2.388 178.649 176.094 0.279 0.000 1.053 48 V CA 2.104 64.612 62.300 0.346 0.000 1.027 48 V CB -1.202 30.799 31.823 0.297 0.000 0.646 48 V HN 0.443 nan 8.190 nan 0.000 0.447 49 S N -0.067 115.742 115.700 0.183 0.000 2.365 49 S HA -0.257 4.213 4.470 0.001 0.000 0.225 49 S C 2.089 176.785 174.600 0.160 0.000 1.039 49 S CA 2.144 60.436 58.200 0.153 0.000 1.033 49 S CB -0.615 62.649 63.200 0.106 0.000 0.887 49 S HN 0.687 nan 8.310 nan 0.000 0.447 50 T N 2.267 116.915 114.554 0.158 0.000 2.759 50 T HA 0.015 4.366 4.350 0.001 0.000 0.269 50 T C 1.628 176.428 174.700 0.165 0.000 1.042 50 T CA 1.033 63.235 62.100 0.169 0.000 1.140 50 T CB -0.375 68.595 68.868 0.169 0.000 0.864 50 T HN 0.351 nan 8.240 nan 0.000 0.455 51 I N 0.684 121.322 120.570 0.113 0.000 2.761 51 I HA -0.087 4.083 4.170 0.001 0.000 0.261 51 I C 2.532 178.684 176.117 0.059 0.000 1.198 51 I CA 0.948 62.254 61.300 0.010 0.000 1.482 51 I CB -0.287 37.618 38.000 -0.159 0.000 1.100 51 I HN 0.300 nan 8.210 nan 0.000 0.445 52 Q N -0.342 119.605 119.800 0.245 0.000 2.269 52 Q HA -0.106 4.234 4.340 0.001 0.000 0.201 52 Q C 2.356 178.444 176.000 0.147 0.000 0.946 52 Q CA 1.253 57.241 55.803 0.308 0.000 0.877 52 Q CB 0.033 28.945 28.738 0.291 0.000 0.963 52 Q HN 0.371 nan 8.270 nan 0.000 0.472 53 S N 0.833 116.596 115.700 0.106 0.000 2.357 53 S HA -0.056 4.414 4.470 0.001 0.000 0.221 53 S C 1.944 176.528 174.600 -0.027 0.000 1.031 53 S CA 0.606 58.831 58.200 0.041 0.000 0.982 53 S CB -0.120 63.117 63.200 0.063 0.000 0.853 53 S HN 0.275 nan 8.310 nan 0.000 0.458 54 L N 1.307 122.536 121.223 0.010 0.000 2.042 54 L HA -0.084 4.256 4.340 0.001 0.000 0.210 54 L C 2.967 179.821 176.870 -0.027 0.000 1.076 54 L CA 1.311 56.125 54.840 -0.043 0.000 0.749 54 L CB -0.679 41.435 42.059 0.091 0.000 0.893 54 L HN 0.432 nan 8.230 nan 0.000 0.432 55 A N -0.200 122.629 122.820 0.015 0.000 1.933 55 A HA -0.240 4.080 4.320 0.001 0.000 0.218 55 A C 2.391 179.984 177.584 0.015 0.000 1.175 55 A CA 1.846 53.908 52.037 0.042 0.000 0.628 55 A CB -0.404 18.650 19.000 0.089 0.000 0.814 55 A HN 0.317 nan 8.150 nan 0.000 0.444 56 K N -0.170 120.225 120.400 -0.010 0.000 1.991 56 K HA -0.138 4.183 4.320 0.001 0.000 0.212 56 K C 2.338 178.857 176.600 -0.135 0.000 1.049 56 K CA 1.740 58.003 56.287 -0.040 0.000 0.932 56 K CB -0.274 32.205 32.500 -0.035 0.000 0.717 56 K HN 0.417 nan 8.250 nan 0.000 0.441 57 S N -0.016 115.521 115.700 -0.271 0.000 2.365 57 S HA -0.166 4.304 4.470 0.001 0.000 0.225 57 S C 1.326 175.582 174.600 -0.574 0.000 1.039 57 S CA 1.413 59.315 58.200 -0.496 0.000 1.033 57 S CB -0.337 62.375 63.200 -0.814 0.000 0.887 57 S HN 0.333 nan 8.310 nan 0.000 0.447 58 Y N 1.864 121.953 120.300 -0.351 0.000 2.537 58 Y HA 0.282 4.832 4.550 0.000 0.000 0.303 58 Y C 1.131 176.945 175.900 -0.143 0.000 1.176 58 Y CA -0.838 57.011 58.100 -0.419 0.000 1.273 58 Y CB -1.020 37.004 38.460 -0.727 0.000 1.110 58 Y HN 0.026 nan 8.280 nan 0.000 0.518 59 S N 0.118 115.824 115.700 0.010 0.000 3.425 59 S HA -0.258 4.213 4.470 0.001 0.000 0.377 59 S C 0.762 175.436 174.600 0.123 0.000 0.989 59 S CA 0.309 58.548 58.200 0.065 0.000 1.183 59 S CB -1.458 61.790 63.200 0.079 0.000 0.908 59 S HN 0.582 nan 8.310 nan 0.000 0.472 60 A N 1.100 123.990 122.820 0.117 0.000 2.541 60 A HA 0.218 4.538 4.320 0.001 0.000 0.293 60 A C 1.437 179.108 177.584 0.145 0.000 1.307 60 A CA 0.015 52.130 52.037 0.130 0.000 0.978 60 A CB 0.015 19.076 19.000 0.102 0.000 1.111 60 A HN 0.526 nan 8.150 nan 0.000 0.535 61 R N 1.862 122.470 120.500 0.180 0.000 2.115 61 R HA -0.042 4.298 4.340 0.001 0.000 0.226 61 R C -0.385 176.044 176.300 0.215 0.000 1.100 61 R CA 1.490 57.709 56.100 0.200 0.000 0.980 61 R CB 0.105 30.552 30.300 0.245 0.000 0.875 61 R HN 0.595 nan 8.270 nan 0.000 0.445 62 T N 0.648 115.323 114.554 0.202 0.000 2.824 62 T HA 0.343 4.694 4.350 0.001 0.000 0.282 62 T C -0.981 173.776 174.700 0.096 0.000 0.993 62 T CA -0.372 61.831 62.100 0.172 0.000 0.967 62 T CB 2.325 71.310 68.868 0.194 0.000 0.960 62 T HN -0.066 nan 8.240 nan 0.000 0.441 63 T N 3.593 118.245 114.554 0.163 0.000 2.841 63 T HA 0.606 4.957 4.350 0.001 0.000 0.285 63 T C -0.514 174.287 174.700 0.168 0.000 0.991 63 T CA -0.498 61.665 62.100 0.105 0.000 0.966 63 T CB 0.592 69.470 68.868 0.017 0.000 0.962 63 T HN 0.441 nan 8.240 nan 0.000 0.438 64 I N 3.068 123.724 120.570 0.143 0.000 2.447 64 I HA 0.421 4.591 4.170 0.001 0.000 0.287 64 I C -0.518 175.751 176.117 0.253 0.000 1.023 64 I CA -1.103 60.352 61.300 0.258 0.000 1.083 64 I CB 1.981 40.159 38.000 0.297 0.000 1.245 64 I HN 0.257 nan 8.210 nan 0.000 0.434 65 V N 7.607 127.698 119.914 0.295 0.000 2.407 65 V HA 0.467 4.587 4.120 0.001 0.000 0.278 65 V C -0.046 176.268 176.094 0.366 0.000 1.037 65 V CA -0.334 62.158 62.300 0.319 0.000 0.900 65 V CB 1.554 33.599 31.823 0.370 0.000 0.983 65 V HN 0.465 nan 8.190 nan 0.000 0.459 66 L N 4.549 125.996 121.223 0.374 0.000 2.410 66 L HA 0.880 5.220 4.340 0.001 0.000 0.270 66 L C 0.379 177.421 176.870 0.286 0.000 0.983 66 L CA -0.298 54.729 54.840 0.312 0.000 0.822 66 L CB 2.169 44.440 42.059 0.355 0.000 1.285 66 L HN 0.749 nan 8.230 nan 0.000 0.409 67 G N 0.879 109.700 108.800 0.035 0.000 2.714 67 G HA2 0.636 4.597 3.960 0.001 0.000 0.292 67 G HA3 0.636 4.597 3.960 0.001 0.000 0.292 67 G C -1.747 173.186 174.900 0.056 0.000 1.308 67 G CA -0.451 44.667 45.100 0.030 0.000 0.964 67 G HN 0.538 nan 8.290 nan 0.000 0.484 68 D N -0.620 119.883 120.400 0.171 0.000 2.229 68 D HA 0.529 5.170 4.640 0.001 0.000 0.249 68 D C -0.138 176.216 176.300 0.090 0.000 1.027 68 D CA -0.261 53.832 54.000 0.154 0.000 0.923 68 D CB 2.010 42.957 40.800 0.246 0.000 1.174 68 D HN 0.385 nan 8.370 nan 0.000 0.443 69 K N 1.512 121.943 120.400 0.052 0.000 2.764 69 K HA 0.512 4.833 4.320 0.001 0.000 0.239 69 K C -0.435 176.176 176.600 0.019 0.000 1.048 69 K CA -0.352 55.945 56.287 0.018 0.000 1.057 69 K CB 0.371 32.854 32.500 -0.028 0.000 1.251 69 K HN 0.696 nan 8.250 nan 0.000 0.524 70 G N 2.558 111.373 108.800 0.024 0.000 2.710 70 G HA2 -0.159 3.801 3.960 0.001 0.000 0.668 70 G HA3 -0.159 3.801 3.960 0.001 0.000 0.668 70 G C -1.299 173.639 174.900 0.063 0.000 1.320 70 G CA -0.984 44.129 45.100 0.021 0.000 0.860 70 G HN 0.396 nan 8.290 nan 0.000 0.538 71 K N -0.099 120.340 120.400 0.066 0.000 2.202 71 K HA 0.445 4.765 4.320 0.001 0.000 0.264 71 K C 0.769 177.444 176.600 0.125 0.000 1.010 71 K CA -0.012 56.346 56.287 0.119 0.000 0.940 71 K CB 1.334 33.899 32.500 0.108 0.000 0.983 71 K HN 0.710 nan 8.250 nan 0.000 0.475 72 S N 1.817 117.626 115.700 0.182 0.000 2.443 72 S HA 0.049 4.519 4.470 0.001 0.000 0.284 72 S C 1.486 176.121 174.600 0.058 0.000 1.206 72 S CA -0.644 57.622 58.200 0.111 0.000 1.074 72 S CB 0.044 63.295 63.200 0.084 0.000 0.963 72 S HN 0.332 nan 8.310 nan 0.000 0.501 73 V N 6.790 126.742 119.914 0.063 0.000 2.332 73 V HA -0.146 3.974 4.120 0.001 0.000 0.248 73 V C 1.834 177.954 176.094 0.043 0.000 1.055 73 V CA 2.195 64.524 62.300 0.048 0.000 1.038 73 V CB -1.133 30.721 31.823 0.052 0.000 0.651 73 V HN 0.950 nan 8.190 nan 0.000 0.450 74 F N 1.427 121.339 119.950 -0.064 0.000 2.095 74 F HA -0.179 4.348 4.527 0.000 0.000 0.298 74 F C 2.590 178.315 175.800 -0.125 0.000 1.104 74 F CA 1.719 59.672 58.000 -0.079 0.000 1.232 74 F CB -0.240 38.692 39.000 -0.113 0.000 0.987 74 F HN -0.021 nan 8.300 nan 0.000 0.475 75 R N 0.703 121.016 120.500 -0.312 0.000 2.066 75 R HA -0.060 4.280 4.340 0.001 0.000 0.232 75 R C 2.419 178.484 176.300 -0.392 0.000 1.131 75 R CA 1.443 57.177 56.100 -0.610 0.000 0.955 75 R CB -1.495 28.030 30.300 -1.292 0.000 0.851 75 R HN 0.388 nan 8.270 nan 0.000 0.432 76 L N 1.198 122.305 121.223 -0.195 0.000 2.189 76 L HA -0.203 4.137 4.340 0.001 0.000 0.214 76 L C 2.246 179.071 176.870 -0.074 0.000 1.097 76 L CA 1.359 56.175 54.840 -0.040 0.000 0.764 76 L CB -0.332 41.742 42.059 0.026 0.000 0.900 76 L HN 0.297 nan 8.230 nan 0.000 0.436 77 E N -0.840 119.286 120.200 -0.125 0.000 2.028 77 E HA -0.205 4.146 4.350 0.001 0.000 0.191 77 E C 2.000 178.474 176.600 -0.211 0.000 0.988 77 E CA 1.288 57.597 56.400 -0.152 0.000 0.799 77 E CB -0.103 29.497 29.700 -0.167 0.000 0.755 77 E HN 0.575 nan 8.360 nan 0.000 0.447 78 H N -0.761 118.101 119.070 -0.346 0.000 2.529 78 H HA 0.145 4.701 4.556 0.000 0.000 0.277 78 H C -0.023 175.196 175.328 -0.181 0.000 0.999 78 H CA 0.515 56.387 56.048 -0.292 0.000 1.256 78 H CB 0.327 29.841 29.762 -0.412 0.000 1.402 78 H HN -0.041 nan 8.280 nan 0.000 0.566 79 L N 0.300 121.500 121.223 -0.040 0.000 2.563 79 L HA 0.309 4.649 4.340 0.001 0.000 0.259 79 L C -2.375 174.523 176.870 0.046 0.000 1.034 79 L CA -1.731 53.119 54.840 0.018 0.000 0.899 79 L CB 1.847 43.952 42.059 0.078 0.000 1.159 79 L HN -0.204 nan 8.230 nan 0.000 0.456 80 P HA -0.156 nan 4.420 nan 0.000 0.217 80 P C 0.505 177.841 177.300 0.059 0.000 1.148 80 P CA 1.231 64.347 63.100 0.027 0.000 0.828 80 P CB 0.197 31.898 31.700 0.002 0.000 0.783 81 E N -1.332 118.907 120.200 0.064 0.000 2.403 81 E HA -0.070 4.280 4.350 0.001 0.000 0.188 81 E C -0.062 176.588 176.600 0.083 0.000 1.056 81 E CA -0.654 55.781 56.400 0.058 0.000 0.892 81 E CB -1.154 28.566 29.700 0.034 0.000 1.049 81 E HN 0.308 nan 8.360 nan 0.000 0.465 82 Y N 3.122 123.421 120.300 -0.002 0.000 2.721 82 Y HA -0.083 4.467 4.550 0.001 0.000 0.329 82 Y C 0.878 176.786 175.900 0.014 0.000 1.211 82 Y CA 0.648 58.750 58.100 0.004 0.000 1.512 82 Y CB 0.233 38.693 38.460 -0.001 0.000 1.249 82 Y HN 0.079 nan 8.280 nan 0.000 0.549 83 K N 2.607 122.680 120.400 -0.544 0.000 3.193 83 K HA -0.245 4.075 4.320 0.001 0.000 0.294 83 K C 1.223 177.735 176.600 -0.147 0.000 1.185 83 K CA 0.752 56.795 56.287 -0.406 0.000 0.866 83 K CB -1.556 30.653 32.500 -0.485 0.000 1.227 83 K HN 1.002 nan 8.250 nan 0.000 0.467 84 G N 1.494 110.246 108.800 -0.080 0.000 2.708 84 G HA2 -0.249 3.711 3.960 0.001 0.000 0.210 84 G HA3 -0.249 3.711 3.960 0.001 0.000 0.210 84 G C 1.176 176.066 174.900 -0.017 0.000 1.141 84 G CA 0.865 45.951 45.100 -0.023 0.000 0.788 84 G HN 0.574 nan 8.290 nan 0.000 0.531 85 N N 0.618 119.296 118.700 -0.037 0.000 2.368 85 N HA -0.030 4.710 4.740 0.001 0.000 0.176 85 N C 1.913 177.423 175.510 -0.000 0.000 1.021 85 N CA 0.157 53.196 53.050 -0.019 0.000 0.888 85 N CB -0.444 38.024 38.487 -0.033 0.000 0.995 85 N HN 0.274 nan 8.380 nan 0.000 0.437 86 R N 0.399 120.894 120.500 -0.009 0.000 2.235 86 R HA 0.067 4.408 4.340 0.001 0.000 0.213 86 R C 0.884 177.229 176.300 0.074 0.000 1.059 86 R CA 0.875 56.992 56.100 0.029 0.000 0.997 86 R CB 0.068 30.376 30.300 0.014 0.000 0.884 86 R HN 0.340 nan 8.270 nan 0.000 0.462 87 D N 0.565 120.997 120.400 0.053 0.000 2.162 87 D HA -0.094 4.547 4.640 0.001 0.000 0.205 87 D C 1.640 178.006 176.300 0.110 0.000 0.964 87 D CA 0.808 54.855 54.000 0.079 0.000 0.847 87 D CB 0.169 40.994 40.800 0.042 0.000 0.988 87 D HN 0.141 nan 8.370 nan 0.000 0.480 88 E N 1.506 121.747 120.200 0.069 0.000 2.058 88 E HA -0.190 4.160 4.350 0.001 0.000 0.194 88 E C 1.951 178.594 176.600 0.073 0.000 0.997 88 E CA 0.675 57.112 56.400 0.060 0.000 0.801 88 E CB -0.329 29.391 29.700 0.033 0.000 0.746 88 E HN 0.318 nan 8.360 nan 0.000 0.450 89 K N -0.006 120.441 120.400 0.078 0.000 2.152 89 K HA -0.194 4.126 4.320 0.001 0.000 0.206 89 K C 2.104 178.768 176.600 0.106 0.000 1.048 89 K CA 1.068 57.401 56.287 0.076 0.000 0.933 89 K CB -0.180 32.363 32.500 0.073 0.000 0.721 89 K HN 0.121 nan 8.250 nan 0.000 0.447 90 Y N 0.321 120.649 120.300 0.047 0.000 2.457 90 Y HA 0.010 4.560 4.550 0.001 0.000 0.292 90 Y C 1.868 177.795 175.900 0.045 0.000 1.125 90 Y CA 0.893 59.030 58.100 0.061 0.000 1.254 90 Y CB 0.012 38.518 38.460 0.076 0.000 1.012 90 Y HN 0.139 nan 8.280 nan 0.000 0.555 91 A N 0.045 122.946 122.820 0.134 0.000 1.930 91 A HA -0.179 4.141 4.320 0.001 0.000 0.217 91 A C 1.803 179.375 177.584 -0.021 0.000 1.175 91 A CA 1.612 53.690 52.037 0.068 0.000 0.627 91 A CB -0.453 18.595 19.000 0.079 0.000 0.815 91 A HN 0.627 nan 8.150 nan 0.000 0.443 92 Q N 0.137 119.921 119.800 -0.027 0.000 2.247 92 Q HA 0.111 4.452 4.340 0.001 0.000 0.205 92 Q C -0.403 175.553 176.000 -0.075 0.000 0.896 92 Q CA -0.166 55.613 55.803 -0.039 0.000 0.950 92 Q CB 0.205 28.934 28.738 -0.015 0.000 1.054 92 Q HN 0.548 nan 8.270 nan 0.000 0.482 93 R N 1.554 121.964 120.500 -0.150 0.000 2.410 93 R HA 0.218 4.559 4.340 0.001 0.000 0.288 93 R C 0.655 176.864 176.300 -0.152 0.000 1.051 93 R CA -0.091 55.906 56.100 -0.172 0.000 1.021 93 R CB 0.572 30.692 30.300 -0.300 0.000 1.032 93 R HN 0.076 nan 8.270 nan 0.000 0.481 94 T N -1.174 113.323 114.554 -0.095 0.000 2.681 94 T HA 0.017 4.368 4.350 0.001 0.000 0.333 94 T C 1.210 175.867 174.700 -0.072 0.000 1.049 94 T CA -0.460 61.600 62.100 -0.067 0.000 1.002 94 T CB 0.634 69.479 68.868 -0.038 0.000 1.161 94 T HN 0.558 nan 8.240 nan 0.000 0.519 95 E N 0.282 120.458 120.200 -0.041 0.000 2.028 95 E HA -0.138 4.213 4.350 0.001 0.000 0.191 95 E C 2.391 178.982 176.600 -0.016 0.000 0.988 95 E CA 1.143 57.528 56.400 -0.026 0.000 0.799 95 E CB -0.069 29.625 29.700 -0.010 0.000 0.755 95 E HN 0.669 nan 8.360 nan 0.000 0.447 96 E N 0.715 120.908 120.200 -0.011 0.000 2.085 96 E HA -0.225 4.125 4.350 0.001 0.000 0.194 96 E C 2.025 178.626 176.600 0.002 0.000 0.994 96 E CA 1.080 57.480 56.400 0.000 0.000 0.801 96 E CB -0.057 29.644 29.700 0.002 0.000 0.743 96 E HN 0.329 nan 8.360 nan 0.000 0.453 97 E N 0.946 121.137 120.200 -0.016 0.000 2.017 97 E HA -0.159 4.191 4.350 0.001 0.000 0.193 97 E C 2.081 178.678 176.600 -0.005 0.000 0.997 97 E CA 1.003 57.394 56.400 -0.015 0.000 0.804 97 E CB -0.008 29.664 29.700 -0.047 0.000 0.757 97 E HN 0.106 nan 8.360 nan 0.000 0.448 98 K N 0.447 120.805 120.400 -0.070 0.000 2.152 98 K HA -0.164 4.156 4.320 0.001 0.000 0.206 98 K C 2.151 178.820 176.600 0.115 0.000 1.048 98 K CA 0.996 57.265 56.287 -0.030 0.000 0.933 98 K CB -0.158 32.270 32.500 -0.120 0.000 0.721 98 K HN 0.081 nan 8.250 nan 0.000 0.447 99 A N 1.594 124.450 122.820 0.060 0.000 1.858 99 A HA -0.165 4.155 4.320 0.001 0.000 0.216 99 A C 2.122 179.743 177.584 0.061 0.000 1.190 99 A CA 1.105 53.177 52.037 0.058 0.000 0.617 99 A CB -0.601 18.417 19.000 0.029 0.000 0.827 99 A HN 0.195 nan 8.150 nan 0.000 0.443 100 L N 0.416 121.673 121.223 0.057 0.000 2.012 100 L HA -0.212 4.129 4.340 0.001 0.000 0.210 100 L C 1.767 178.691 176.870 0.091 0.000 1.073 100 L CA 2.626 57.500 54.840 0.057 0.000 0.748 100 L CB -0.874 41.217 42.059 0.053 0.000 0.891 100 L HN 0.401 nan 8.230 nan 0.000 0.431 101 D N -0.507 119.985 120.400 0.153 0.000 2.116 101 D HA -0.199 4.442 4.640 0.001 0.000 0.193 101 D C 2.095 178.593 176.300 0.331 0.000 0.998 101 D CA 1.411 55.568 54.000 0.262 0.000 0.836 101 D CB -0.189 40.896 40.800 0.474 0.000 0.951 101 D HN 0.380 nan 8.370 nan 0.000 0.449 102 E N 0.592 120.972 120.200 0.301 0.000 2.077 102 E HA -0.194 4.157 4.350 0.001 0.000 0.193 102 E C 2.051 178.696 176.600 0.076 0.000 0.989 102 E CA 0.576 57.129 56.400 0.254 0.000 0.800 102 E CB -0.417 29.378 29.700 0.159 0.000 0.746 102 E HN 0.498 nan 8.360 nan 0.000 0.452 103 Q N -0.141 119.631 119.800 -0.047 0.000 2.014 103 Q HA -0.217 4.123 4.340 0.001 0.000 0.207 103 Q C 2.190 177.945 176.000 -0.408 0.000 0.993 103 Q CA 1.797 57.404 55.803 -0.327 0.000 0.850 103 Q CB -0.372 28.184 28.738 -0.304 0.000 0.916 103 Q HN 0.239 nan 8.270 nan 0.000 0.417 104 F N 0.594 120.367 119.950 -0.295 0.000 2.045 104 F HA -0.298 4.229 4.527 0.000 0.000 0.297 104 F C 1.693 177.344 175.800 -0.247 0.000 1.114 104 F CA 1.913 59.765 58.000 -0.247 0.000 1.207 104 F CB -0.740 37.990 39.000 -0.451 0.000 0.964 104 F HN 0.155 nan 8.300 nan 0.000 0.486 105 F N 0.732 120.534 119.950 -0.247 0.000 2.250 105 F HA -0.154 4.373 4.527 0.000 0.000 0.301 105 F C 2.516 178.154 175.800 -0.270 0.000 1.077 105 F CA 1.502 59.324 58.000 -0.298 0.000 1.348 105 F CB -0.870 38.103 39.000 -0.046 0.000 1.040 105 F HN 0.087 nan 8.300 nan 0.000 0.509 106 E N -0.566 119.565 120.200 -0.116 0.000 2.016 106 E HA -0.171 4.179 4.350 0.001 0.000 0.190 106 E C 2.304 178.798 176.600 -0.177 0.000 0.985 106 E CA 1.143 57.458 56.400 -0.143 0.000 0.802 106 E CB -0.661 28.915 29.700 -0.207 0.000 0.762 106 E HN 0.326 nan 8.360 nan 0.000 0.448 107 Y N 0.692 120.778 120.300 -0.358 0.000 2.298 107 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 107 Y C 2.328 177.750 175.900 -0.797 0.000 1.164 107 Y CA 0.600 58.311 58.100 -0.648 0.000 1.229 107 Y CB -0.869 37.082 38.460 -0.848 0.000 0.977 107 Y HN 0.072 nan 8.280 nan 0.000 0.538 108 L N 0.601 121.552 121.223 -0.453 0.000 2.044 108 L HA -0.111 4.229 4.340 0.001 0.000 0.205 108 L C 2.450 179.120 176.870 -0.334 0.000 1.075 108 L CA 1.852 56.393 54.840 -0.498 0.000 0.747 108 L CB -0.722 40.977 42.059 -0.600 0.000 0.903 108 L HN 0.105 nan 8.230 nan 0.000 0.435 109 K N -0.648 119.682 120.400 -0.116 0.000 2.063 109 K HA -0.214 4.106 4.320 0.001 0.000 0.208 109 K C 1.578 178.141 176.600 -0.062 0.000 1.048 109 K CA 1.949 58.250 56.287 0.023 0.000 0.928 109 K CB -0.258 32.251 32.500 0.014 0.000 0.713 109 K HN 0.415 nan 8.250 nan 0.000 0.442 110 D N 0.674 120.970 120.400 -0.172 0.000 2.117 110 D HA -0.133 4.508 4.640 0.001 0.000 0.198 110 D C 1.924 178.055 176.300 -0.281 0.000 0.982 110 D CA 1.363 55.245 54.000 -0.196 0.000 0.828 110 D CB -0.318 40.348 40.800 -0.223 0.000 0.967 110 D HN 0.395 nan 8.370 nan 0.000 0.464 111 A N 0.716 123.240 122.820 -0.493 0.000 1.908 111 A HA -0.180 4.140 4.320 0.001 0.000 0.218 111 A C 1.953 179.219 177.584 -0.531 0.000 1.181 111 A CA 1.080 52.690 52.037 -0.711 0.000 0.627 111 A CB -0.928 17.352 19.000 -1.199 0.000 0.818 111 A HN 0.110 nan 8.150 nan 0.000 0.445 112 F N -0.248 119.521 119.950 -0.302 0.000 2.407 112 F HA 0.002 4.529 4.527 0.001 0.000 0.299 112 F C 2.269 178.026 175.800 -0.072 0.000 1.097 112 F CA 1.337 59.262 58.000 -0.126 0.000 1.422 112 F CB -0.350 38.609 39.000 -0.069 0.000 1.067 112 F HN 0.346 nan 8.300 nan 0.000 0.539 113 E N 0.449 120.689 120.200 0.066 0.000 2.076 113 E HA -0.136 4.214 4.350 0.001 0.000 0.190 113 E C 2.089 178.690 176.600 0.002 0.000 0.979 113 E CA 0.779 57.192 56.400 0.021 0.000 0.807 113 E CB -0.518 29.170 29.700 -0.020 0.000 0.761 113 E HN 0.247 nan 8.360 nan 0.000 0.454 114 L N 0.060 121.262 121.223 -0.036 0.000 2.046 114 L HA -0.155 4.185 4.340 0.001 0.000 0.208 114 L C 2.322 179.213 176.870 0.035 0.000 1.077 114 L CA 1.571 56.394 54.840 -0.029 0.000 0.747 114 L CB -0.772 41.245 42.059 -0.070 0.000 0.896 114 L HN 0.322 nan 8.230 nan 0.000 0.432 115 C N -0.483 118.885 119.300 0.113 0.000 2.413 115 C HA -0.187 4.273 4.460 0.001 0.000 0.277 115 C C 2.762 177.841 174.990 0.149 0.000 1.265 115 C CA 0.839 60.002 59.018 0.242 0.000 1.752 115 C CB -0.865 27.111 27.740 0.393 0.000 1.998 115 C HN 0.462 nan 8.230 nan 0.000 0.489 116 K N -0.015 120.438 120.400 0.088 0.000 2.281 116 K HA -0.161 4.159 4.320 0.001 0.000 0.203 116 K C 1.855 178.449 176.600 -0.010 0.000 1.046 116 K CA 1.838 58.142 56.287 0.028 0.000 0.938 116 K CB -0.206 32.298 32.500 0.007 0.000 0.737 116 K HN 0.749 nan 8.250 nan 0.000 0.458 117 T N -3.462 111.078 114.554 -0.025 0.000 3.081 117 T HA 0.066 4.417 4.350 0.001 0.000 0.250 117 T C 1.329 175.955 174.700 -0.123 0.000 1.100 117 T CA 0.799 62.863 62.100 -0.060 0.000 1.038 117 T CB 0.426 69.261 68.868 -0.055 0.000 0.962 117 T HN -0.019 nan 8.240 nan 0.000 0.516 118 T N -0.220 114.221 114.554 -0.189 0.000 3.177 118 T HA 0.413 4.763 4.350 0.001 0.000 0.262 118 T C -0.494 173.830 174.700 -0.628 0.000 0.959 118 T CA -0.185 61.627 62.100 -0.480 0.000 0.996 118 T CB 0.290 68.716 68.868 -0.738 0.000 1.185 118 T HN 0.314 nan 8.240 nan 0.000 0.486 119 F N 1.375 121.366 119.950 0.069 0.000 2.551 119 F HA 0.558 5.085 4.527 0.000 0.000 0.316 119 F C -2.865 172.964 175.800 0.049 0.000 1.089 119 F CA -3.103 54.946 58.000 0.082 0.000 0.915 119 F CB 0.839 39.913 39.000 0.123 0.000 1.186 119 F HN -0.268 nan 8.300 nan 0.000 0.456 120 P HA 0.148 nan 4.420 nan 0.000 0.266 120 P C -0.667 176.620 177.300 -0.022 0.000 1.215 120 P CA 0.266 63.387 63.100 0.034 0.000 0.763 120 P CB 0.472 32.254 31.700 0.137 0.000 0.806 121 T N 3.613 118.028 114.554 -0.231 0.000 2.918 121 T HA 0.678 5.028 4.350 0.001 0.000 0.286 121 T C -0.568 173.844 174.700 -0.481 0.000 1.026 121 T CA -0.163 61.858 62.100 -0.133 0.000 1.031 121 T CB 0.639 69.525 68.868 0.030 0.000 1.046 121 T HN 0.047 nan 8.240 nan 0.000 0.479 122 F N 0.993 120.959 119.950 0.028 0.000 2.581 122 F HA 0.546 5.073 4.527 0.001 0.000 0.311 122 F C -0.070 175.625 175.800 -0.174 0.000 1.113 122 F CA -0.789 57.175 58.000 -0.060 0.000 0.935 122 F CB 2.490 41.462 39.000 -0.047 0.000 1.232 122 F HN 0.551 nan 8.300 nan 0.000 0.445 123 T N 1.221 115.779 114.554 0.007 0.000 3.186 123 T HA 0.610 4.961 4.350 0.001 0.000 0.320 123 T C -0.902 173.747 174.700 -0.084 0.000 0.955 123 T CA -0.381 61.662 62.100 -0.095 0.000 1.030 123 T CB 0.641 69.414 68.868 -0.157 0.000 1.013 123 T HN 0.431 nan 8.240 nan 0.000 0.454 124 I N 2.853 123.350 120.570 -0.122 0.000 2.388 124 I HA 0.368 4.539 4.170 0.001 0.000 0.281 124 I C 0.723 176.800 176.117 -0.067 0.000 1.046 124 I CA -0.930 60.300 61.300 -0.115 0.000 1.187 124 I CB 1.095 38.972 38.000 -0.206 0.000 1.351 124 I HN 0.546 nan 8.210 nan 0.000 0.472 125 R N 5.158 125.632 120.500 -0.043 0.000 2.486 125 R HA 0.154 4.494 4.340 0.001 0.000 0.303 125 R C 1.099 177.391 176.300 -0.012 0.000 0.958 125 R CA 1.523 57.609 56.100 -0.022 0.000 1.077 125 R CB 0.141 30.429 30.300 -0.019 0.000 0.921 125 R HN 0.965 nan 8.270 nan 0.000 0.406 126 G N 2.199 111.002 108.800 0.006 0.000 2.195 126 G HA2 -0.222 3.738 3.960 0.001 0.000 0.224 126 G HA3 -0.222 3.738 3.960 0.001 0.000 0.224 126 G C -0.479 174.436 174.900 0.024 0.000 0.990 126 G CA -0.069 45.042 45.100 0.020 0.000 0.639 126 G HN 0.561 nan 8.290 nan 0.000 0.514 127 V N 1.293 121.210 119.914 0.005 0.000 2.540 127 V HA 0.510 4.630 4.120 0.001 0.000 0.302 127 V C 0.310 176.417 176.094 0.022 0.000 1.035 127 V CA -0.990 61.307 62.300 -0.005 0.000 0.873 127 V CB 1.825 33.610 31.823 -0.063 0.000 0.992 127 V HN 0.352 nan 8.190 nan 0.000 0.428 128 E N 2.006 122.236 120.200 0.049 0.000 2.373 128 E HA 0.391 4.742 4.350 0.001 0.000 0.263 128 E C 1.097 177.748 176.600 0.085 0.000 1.073 128 E CA 0.241 56.699 56.400 0.097 0.000 0.894 128 E CB 1.579 31.354 29.700 0.125 0.000 1.008 128 E HN 0.797 nan 8.360 nan 0.000 0.420 129 A N 3.007 125.931 122.820 0.174 0.000 1.883 129 A HA -0.258 4.062 4.320 0.001 0.000 0.217 129 A C 1.601 179.223 177.584 0.063 0.000 1.186 129 A CA 2.290 54.467 52.037 0.234 0.000 0.624 129 A CB -0.708 18.584 19.000 0.487 0.000 0.822 129 A HN 0.783 nan 8.150 nan 0.000 0.444 130 D N 0.016 120.379 120.400 -0.061 0.000 2.263 130 D HA -0.161 4.479 4.640 0.001 0.000 0.208 130 D C 1.037 177.134 176.300 -0.339 0.000 0.971 130 D CA 1.358 55.015 54.000 -0.572 0.000 0.867 130 D CB -0.516 39.954 40.800 -0.551 0.000 0.929 130 D HN 0.466 nan 8.370 nan 0.000 0.492 131 D N -0.197 120.119 120.400 -0.141 0.000 2.149 131 D HA -0.029 4.611 4.640 0.001 0.000 0.201 131 D C 2.078 178.374 176.300 -0.007 0.000 0.972 131 D CA 0.755 54.696 54.000 -0.098 0.000 0.835 131 D CB -0.045 40.705 40.800 -0.083 0.000 0.966 131 D HN 0.335 nan 8.370 nan 0.000 0.476 132 M N 0.706 120.335 119.600 0.047 0.000 2.160 132 M HA -0.027 4.453 4.480 0.001 0.000 0.264 132 M C 2.470 178.887 176.300 0.196 0.000 1.073 132 M CA 0.930 56.381 55.300 0.252 0.000 1.142 132 M CB -0.150 32.547 32.600 0.161 0.000 1.358 132 M HN -0.087 nan 8.290 nan 0.000 0.422 133 A N 0.607 123.438 122.820 0.018 0.000 1.940 133 A HA -0.101 4.219 4.320 0.001 0.000 0.219 133 A C 2.335 179.863 177.584 -0.093 0.000 1.176 133 A CA 2.052 54.058 52.037 -0.051 0.000 0.631 133 A CB -0.897 17.920 19.000 -0.305 0.000 0.814 133 A HN 0.512 nan 8.150 nan 0.000 0.446 134 A N -1.903 120.831 122.820 -0.142 0.000 1.929 134 A HA -0.024 4.297 4.320 0.001 0.000 0.216 134 A C 2.118 179.705 177.584 0.005 0.000 1.176 134 A CA 1.528 53.503 52.037 -0.103 0.000 0.628 134 A CB -0.658 18.258 19.000 -0.140 0.000 0.816 134 A HN 0.679 nan 8.150 nan 0.000 0.444 135 Y N 0.590 120.836 120.300 -0.090 0.000 2.314 135 Y HA -0.057 4.493 4.550 0.000 0.000 0.293 135 Y C 1.826 177.650 175.900 -0.126 0.000 1.129 135 Y CA 1.075 59.119 58.100 -0.093 0.000 1.201 135 Y CB -0.261 38.170 38.460 -0.049 0.000 0.999 135 Y HN 0.279 nan 8.280 nan 0.000 0.541 136 I N -1.533 118.927 120.570 -0.183 0.000 2.233 136 I HA -0.250 3.920 4.170 0.001 0.000 0.243 136 I C 2.284 178.297 176.117 -0.172 0.000 1.093 136 I CA 1.033 62.165 61.300 -0.280 0.000 1.380 136 I CB -0.749 37.176 38.000 -0.124 0.000 1.067 136 I HN -0.056 nan 8.210 nan 0.000 0.413 137 V N 1.372 121.231 119.914 -0.092 0.000 2.250 137 V HA -0.357 3.763 4.120 0.001 0.000 0.250 137 V C 2.502 178.564 176.094 -0.053 0.000 1.060 137 V CA 2.147 64.411 62.300 -0.060 0.000 1.030 137 V CB -0.809 30.982 31.823 -0.053 0.000 0.643 137 V HN 0.411 nan 8.190 nan 0.000 0.445 138 K N -0.473 119.882 120.400 -0.075 0.000 1.985 138 K HA -0.193 4.127 4.320 0.001 0.000 0.210 138 K C 2.094 178.645 176.600 -0.081 0.000 1.047 138 K CA 1.586 57.835 56.287 -0.063 0.000 0.932 138 K CB -0.567 31.907 32.500 -0.044 0.000 0.716 138 K HN 0.225 nan 8.250 nan 0.000 0.439 139 L N 1.243 122.335 121.223 -0.218 0.000 2.043 139 L HA -0.152 4.188 4.340 0.001 0.000 0.212 139 L C 1.888 178.735 176.870 -0.039 0.000 1.075 139 L CA 1.785 56.472 54.840 -0.253 0.000 0.752 139 L CB -0.102 41.599 42.059 -0.597 0.000 0.891 139 L HN 0.378 nan 8.230 nan 0.000 0.432 140 I N -6.424 114.146 120.570 0.000 0.000 4.439 140 I HA 0.394 4.564 4.170 0.001 0.000 0.331 140 I C 1.929 178.119 176.117 0.121 0.000 1.345 140 I CA 0.514 61.865 61.300 0.085 0.000 1.193 140 I CB -0.739 37.316 38.000 0.091 0.000 1.221 140 I HN 0.015 nan 8.210 nan 0.000 0.429 141 G N 3.189 112.062 108.800 0.122 0.000 2.545 141 G HA2 -0.354 3.607 3.960 0.001 0.000 0.222 141 G HA3 -0.354 3.607 3.960 0.001 0.000 0.222 141 G C 1.628 176.602 174.900 0.123 0.000 1.126 141 G CA 1.794 46.962 45.100 0.112 0.000 0.754 141 G HN 0.777 nan 8.290 nan 0.000 0.583 142 H N 0.237 119.332 119.070 0.043 0.000 2.545 142 H HA 0.140 4.696 4.556 0.001 0.000 0.282 142 H C 1.949 177.273 175.328 -0.007 0.000 1.020 142 H CA 0.505 56.560 56.048 0.011 0.000 1.243 142 H CB -0.476 29.273 29.762 -0.021 0.000 1.377 142 H HN 0.373 nan 8.280 nan 0.000 0.581 143 L N 0.056 120.828 121.223 -0.752 0.000 2.627 143 L HA 0.130 4.470 4.340 0.001 0.000 0.233 143 L C -0.201 176.246 176.870 -0.706 0.000 1.144 143 L CA 0.069 54.456 54.840 -0.755 0.000 0.892 143 L CB -0.201 41.341 42.059 -0.861 0.000 1.039 143 L HN 0.095 nan 8.230 nan 0.000 0.442 144 Y N -2.111 118.114 120.300 -0.125 0.000 2.665 144 Y HA 0.242 4.793 4.550 0.001 0.000 0.336 144 Y C 0.875 176.777 175.900 0.003 0.000 1.085 144 Y CA -1.145 56.937 58.100 -0.030 0.000 1.096 144 Y CB 0.718 39.181 38.460 0.006 0.000 1.301 144 Y HN -0.204 nan 8.280 nan 0.000 0.493 145 D N -0.809 119.735 120.400 0.241 0.000 2.249 145 D HA 0.008 4.649 4.640 0.001 0.000 0.205 145 D C -0.034 176.400 176.300 0.223 0.000 0.962 145 D CA 1.530 55.644 54.000 0.189 0.000 0.860 145 D CB 0.341 41.256 40.800 0.192 0.000 0.955 145 D HN 0.550 nan 8.370 nan 0.000 0.505 146 H N -1.976 117.180 119.070 0.144 0.000 2.967 146 H HA 0.410 4.966 4.556 0.000 0.000 0.318 146 H C -1.791 173.537 175.328 -0.000 0.000 1.375 146 H CA -0.690 55.383 56.048 0.041 0.000 1.132 146 H CB 1.651 31.451 29.762 0.064 0.000 1.848 146 H HN -0.346 nan 8.280 nan 0.000 0.524 147 V N 1.988 121.814 119.914 -0.146 0.000 2.623 147 V HA 0.256 4.376 4.120 0.001 0.000 0.304 147 V C -1.342 174.677 176.094 -0.125 0.000 1.054 147 V CA -0.575 61.673 62.300 -0.087 0.000 0.882 147 V CB 1.508 33.245 31.823 -0.142 0.000 1.002 147 V HN 0.633 nan 8.190 nan 0.000 0.424 148 W N 5.153 126.452 121.300 -0.002 0.000 2.361 148 W HA 0.708 5.368 4.660 0.001 0.000 0.314 148 W C -0.453 176.045 176.519 -0.035 0.000 1.041 148 W CA -0.478 56.810 57.345 -0.095 0.000 1.241 148 W CB 1.546 30.762 29.460 -0.406 0.000 1.279 148 W HN 0.352 nan 8.180 nan 0.000 0.436 149 L N 6.042 127.408 121.223 0.240 0.000 2.260 149 L HA 0.364 4.705 4.340 0.001 0.000 0.289 149 L C -0.079 176.904 176.870 0.189 0.000 1.057 149 L CA -0.758 54.247 54.840 0.276 0.000 0.811 149 L CB 0.349 42.639 42.059 0.385 0.000 1.184 149 L HN 0.228 nan 8.230 nan 0.000 0.429 150 I N 3.059 123.692 120.570 0.105 0.000 2.287 150 I HA 0.342 4.512 4.170 0.001 0.000 0.290 150 I C 0.231 176.266 176.117 -0.137 0.000 1.069 150 I CA 0.350 61.695 61.300 0.075 0.000 1.237 150 I CB 0.543 38.624 38.000 0.136 0.000 1.418 150 I HN 0.576 nan 8.210 nan 0.000 0.481 151 S N 3.406 118.990 115.700 -0.193 0.000 2.543 151 S HA 0.379 4.849 4.470 0.001 0.000 0.274 151 S C 0.646 175.100 174.600 -0.244 0.000 1.149 151 S CA -0.084 57.899 58.200 -0.362 0.000 0.866 151 S CB 1.601 64.272 63.200 -0.883 0.000 1.111 151 S HN 0.706 nan 8.310 nan 0.000 0.457 152 T N -0.446 113.988 114.554 -0.200 0.000 3.065 152 T HA 0.211 4.561 4.350 0.001 0.000 0.252 152 T C 0.242 174.849 174.700 -0.155 0.000 1.099 152 T CA 0.323 62.333 62.100 -0.150 0.000 1.063 152 T CB -0.276 68.545 68.868 -0.079 0.000 0.948 152 T HN 0.461 nan 8.240 nan 0.000 0.506 153 D N 1.582 121.873 120.400 -0.183 0.000 2.338 153 D HA 0.388 5.028 4.640 0.001 0.000 0.255 153 D C 1.399 177.694 176.300 -0.009 0.000 1.237 153 D CA -0.108 53.843 54.000 -0.080 0.000 0.883 153 D CB 0.835 41.606 40.800 -0.049 0.000 1.087 153 D HN 0.251 nan 8.370 nan 0.000 0.485 154 G N 3.177 111.995 108.800 0.031 0.000 2.679 154 G HA2 -0.182 3.779 3.960 0.001 0.000 0.212 154 G HA3 -0.182 3.779 3.960 0.001 0.000 0.212 154 G C 1.093 176.131 174.900 0.231 0.000 1.137 154 G CA -0.013 45.147 45.100 0.101 0.000 0.787 154 G HN 0.449 nan 8.290 nan 0.000 0.534 155 D N 0.020 120.581 120.400 0.269 0.000 2.224 155 D HA -0.055 4.586 4.640 0.001 0.000 0.205 155 D C 1.583 178.068 176.300 0.308 0.000 0.965 155 D CA 0.324 54.469 54.000 0.241 0.000 0.852 155 D CB -0.139 40.763 40.800 0.170 0.000 0.947 155 D HN 0.448 nan 8.370 nan 0.000 0.494 156 W N 1.436 122.773 121.300 0.061 0.000 2.611 156 W HA -0.032 4.628 4.660 0.001 0.000 0.251 156 W C 1.222 177.774 176.519 0.056 0.000 1.265 156 W CA 0.202 57.580 57.345 0.054 0.000 1.295 156 W CB -0.283 29.206 29.460 0.047 0.000 1.129 156 W HN -0.088 nan 8.180 nan 0.000 0.630 157 D N -1.098 119.460 120.400 0.262 0.000 2.392 157 D HA -0.095 4.545 4.640 0.001 0.000 0.228 157 D C 2.075 178.473 176.300 0.163 0.000 1.003 157 D CA 1.434 55.521 54.000 0.146 0.000 0.917 157 D CB -0.495 40.299 40.800 -0.011 0.000 0.890 157 D HN 0.165 nan 8.370 nan 0.000 0.532 158 T N -2.493 112.187 114.554 0.211 0.000 3.160 158 T HA 0.042 4.392 4.350 0.001 0.000 0.257 158 T C 1.583 176.318 174.700 0.059 0.000 1.147 158 T CA 0.229 62.426 62.100 0.162 0.000 1.064 158 T CB -0.155 68.753 68.868 0.067 0.000 0.949 158 T HN 0.154 nan 8.240 nan 0.000 0.526 159 L N -0.075 121.176 121.223 0.048 0.000 2.664 159 L HA 0.448 4.789 4.340 0.001 0.000 0.233 159 L C 0.593 177.470 176.870 0.012 0.000 1.113 159 L CA -0.368 54.475 54.840 0.005 0.000 0.896 159 L CB -0.101 41.947 42.059 -0.019 0.000 1.163 159 L HN 0.188 nan 8.230 nan 0.000 0.497 160 L N 1.669 122.917 121.223 0.041 0.000 2.540 160 L HA 0.095 4.435 4.340 0.001 0.000 0.276 160 L C 0.712 177.590 176.870 0.014 0.000 1.212 160 L CA 0.596 55.454 54.840 0.031 0.000 0.893 160 L CB 0.240 42.339 42.059 0.066 0.000 1.138 160 L HN 0.296 nan 8.230 nan 0.000 0.491 161 T N -2.513 112.032 114.554 -0.016 0.000 2.654 161 T HA 0.216 4.566 4.350 0.001 0.000 0.289 161 T C 0.266 174.950 174.700 -0.027 0.000 1.062 161 T CA -0.520 61.564 62.100 -0.026 0.000 1.041 161 T CB 1.487 70.319 68.868 -0.060 0.000 1.417 161 T HN 0.624 nan 8.240 nan 0.000 0.510 162 D N -0.514 119.867 120.400 -0.033 0.000 2.336 162 D HA 0.115 4.755 4.640 0.001 0.000 0.229 162 D C 0.753 177.009 176.300 -0.074 0.000 1.061 162 D CA 0.040 54.033 54.000 -0.010 0.000 0.875 162 D CB 0.091 40.892 40.800 0.001 0.000 0.904 162 D HN 0.651 nan 8.370 nan 0.000 0.525 163 K N -0.428 119.812 120.400 -0.266 0.000 2.517 163 K HA 0.232 4.553 4.320 0.001 0.000 0.210 163 K C -0.607 175.340 176.600 -1.088 0.000 1.166 163 K CA -0.090 55.794 56.287 -0.671 0.000 1.030 163 K CB 2.482 34.790 32.500 -0.320 0.000 0.974 163 K HN -0.102 nan 8.250 nan 0.000 0.585 164 V N 1.421 120.995 119.914 -0.566 0.000 2.525 164 V HA 0.408 4.528 4.120 0.001 0.000 0.299 164 V C -0.812 175.159 176.094 -0.206 0.000 1.034 164 V CA -0.728 61.343 62.300 -0.381 0.000 0.863 164 V CB 1.760 33.468 31.823 -0.192 0.000 0.999 164 V HN 0.071 nan 8.190 nan 0.000 0.423 165 S N 4.036 119.556 115.700 -0.300 0.000 2.599 165 S HA 0.759 5.229 4.470 0.001 0.000 0.287 165 S C -0.608 173.891 174.600 -0.168 0.000 1.105 165 S CA -0.881 57.125 58.200 -0.324 0.000 0.899 165 S CB 2.594 65.342 63.200 -0.754 0.000 1.100 165 S HN 0.794 nan 8.310 nan 0.000 0.482 166 R N 0.396 120.909 120.500 0.022 0.000 2.787 166 R HA 0.698 5.038 4.340 0.001 0.000 0.271 166 R C -1.930 174.599 176.300 0.383 0.000 0.993 166 R CA -0.641 55.583 56.100 0.206 0.000 0.993 166 R CB 1.055 31.452 30.300 0.162 0.000 1.155 166 R HN 0.599 nan 8.270 nan 0.000 0.486 167 F N 1.906 121.954 119.950 0.163 0.000 2.612 167 F HA 0.336 4.864 4.527 0.000 0.000 0.332 167 F C -1.274 174.547 175.800 0.035 0.000 1.167 167 F CA -0.390 57.671 58.000 0.101 0.000 0.970 167 F CB 1.966 40.958 39.000 -0.014 0.000 1.234 167 F HN 0.433 nan 8.300 nan 0.000 0.453 168 S N 5.644 121.035 115.700 -0.515 0.000 2.452 168 S HA 0.322 4.792 4.470 0.001 0.000 0.284 168 S C 0.909 175.018 174.600 -0.818 0.000 1.171 168 S CA -0.328 57.592 58.200 -0.466 0.000 1.064 168 S CB 0.267 63.429 63.200 -0.063 0.000 0.967 168 S HN 0.642 nan 8.310 nan 0.000 0.484 169 F N 3.412 122.988 119.950 -0.623 0.000 2.084 169 F HA -0.050 4.478 4.527 0.001 0.000 0.296 169 F C 2.727 178.362 175.800 -0.275 0.000 1.111 169 F CA 1.716 59.446 58.000 -0.449 0.000 1.224 169 F CB -0.934 37.910 39.000 -0.260 0.000 0.991 169 F HN 0.550 nan 8.300 nan 0.000 0.471 170 T N -1.042 113.509 114.554 -0.005 0.000 2.714 170 T HA -0.282 4.068 4.350 0.001 0.000 0.268 170 T C 1.845 176.520 174.700 -0.043 0.000 1.036 170 T CA 2.233 64.316 62.100 -0.028 0.000 1.148 170 T CB -0.763 68.079 68.868 -0.042 0.000 0.856 170 T HN 0.463 nan 8.240 nan 0.000 0.462 171 T N -1.865 112.641 114.554 -0.081 0.000 3.022 171 T HA 0.253 4.603 4.350 0.001 0.000 0.250 171 T C 0.972 175.609 174.700 -0.105 0.000 1.060 171 T CA -0.154 61.902 62.100 -0.074 0.000 1.013 171 T CB -0.002 68.839 68.868 -0.046 0.000 0.982 171 T HN 0.410 nan 8.240 nan 0.000 0.508 172 R N 0.007 120.398 120.500 -0.181 0.000 3.953 172 R HA -0.153 4.187 4.340 0.001 0.000 0.340 172 R C 0.228 176.508 176.300 -0.034 0.000 1.195 172 R CA 0.872 56.901 56.100 -0.119 0.000 0.929 172 R CB -1.683 28.627 30.300 0.017 0.000 1.402 172 R HN 0.568 nan 8.270 nan 0.000 0.540 173 R N 1.791 122.170 120.500 -0.202 0.000 2.732 173 R HA 0.250 4.590 4.340 0.001 0.000 0.278 173 R C -0.459 175.688 176.300 -0.256 0.000 0.976 173 R CA -0.658 55.311 56.100 -0.218 0.000 0.963 173 R CB 1.149 31.209 30.300 -0.401 0.000 1.150 173 R HN 0.198 nan 8.270 nan 0.000 0.478 174 E N 2.805 122.930 120.200 -0.125 0.000 2.191 174 E HA 0.252 4.602 4.350 0.001 0.000 0.274 174 E C -1.398 174.969 176.600 -0.389 0.000 0.948 174 E CA -0.807 55.617 56.400 0.041 0.000 0.802 174 E CB 1.455 31.366 29.700 0.352 0.000 1.137 174 E HN 0.406 nan 8.360 nan 0.000 0.397 175 Y N 1.133 121.339 120.300 -0.157 0.000 2.352 175 Y HA 0.334 4.884 4.550 0.000 0.000 0.339 175 Y C 0.309 176.024 175.900 -0.308 0.000 0.992 175 Y CA -0.788 57.198 58.100 -0.190 0.000 1.100 175 Y CB 1.217 39.586 38.460 -0.152 0.000 1.192 175 Y HN 0.504 nan 8.280 nan 0.000 0.458 176 H N 2.060 121.250 119.070 0.199 0.000 2.676 176 H HA 0.199 4.755 4.556 0.001 0.000 0.352 176 H C 0.730 176.134 175.328 0.126 0.000 1.193 176 H CA -0.836 55.283 56.048 0.118 0.000 1.243 176 H CB 2.275 32.086 29.762 0.082 0.000 1.751 176 H HN 0.654 nan 8.280 nan 0.000 0.567 177 L N 1.984 123.338 121.223 0.220 0.000 1.990 177 L HA -0.225 4.115 4.340 0.001 0.000 0.213 177 L C 2.499 179.450 176.870 0.135 0.000 1.072 177 L CA 1.792 56.717 54.840 0.142 0.000 0.755 177 L CB -0.584 41.533 42.059 0.097 0.000 0.889 177 L HN 0.626 nan 8.230 nan 0.000 0.432 178 R N -0.980 119.598 120.500 0.131 0.000 2.261 178 R HA -0.151 4.189 4.340 0.001 0.000 0.236 178 R C 0.797 177.158 176.300 0.102 0.000 1.141 178 R CA 1.438 57.596 56.100 0.097 0.000 1.001 178 R CB -0.961 29.384 30.300 0.074 0.000 0.866 178 R HN 0.452 nan 8.270 nan 0.000 0.468 179 D N 0.420 120.911 120.400 0.151 0.000 2.339 179 D HA 0.062 4.703 4.640 0.001 0.000 0.217 179 D C 1.580 177.934 176.300 0.092 0.000 1.050 179 D CA 0.124 54.201 54.000 0.129 0.000 0.856 179 D CB 0.202 41.199 40.800 0.329 0.000 0.922 179 D HN 0.133 nan 8.370 nan 0.000 0.518 180 M N -0.134 119.528 119.600 0.103 0.000 2.195 180 M HA -0.210 4.270 4.480 0.001 0.000 0.260 180 M C 1.942 178.236 176.300 -0.010 0.000 1.066 180 M CA 1.210 56.549 55.300 0.065 0.000 1.089 180 M CB -0.826 31.811 32.600 0.061 0.000 1.377 180 M HN 0.149 nan 8.290 nan 0.000 0.411 181 Y N 0.789 121.009 120.300 -0.133 0.000 2.176 181 Y HA -0.145 4.405 4.550 0.001 0.000 0.291 181 Y C 2.491 178.247 175.900 -0.239 0.000 1.122 181 Y CA 1.999 59.981 58.100 -0.197 0.000 1.128 181 Y CB -0.399 37.964 38.460 -0.162 0.000 1.005 181 Y HN 0.347 nan 8.280 nan 0.000 0.509 182 E N -0.843 119.165 120.200 -0.320 0.000 2.085 182 E HA -0.290 4.060 4.350 0.001 0.000 0.194 182 E C 1.562 177.835 176.600 -0.544 0.000 0.994 182 E CA 2.082 58.197 56.400 -0.475 0.000 0.801 182 E CB -0.302 29.073 29.700 -0.541 0.000 0.743 182 E HN 0.746 nan 8.360 nan 0.000 0.453 183 H N -2.437 116.438 119.070 -0.326 0.000 2.525 183 H HA 0.111 4.668 4.556 0.001 0.000 0.275 183 H C 1.002 175.837 175.328 -0.822 0.000 0.984 183 H CA 0.812 56.541 56.048 -0.532 0.000 1.264 183 H CB 0.448 29.856 29.762 -0.590 0.000 1.432 183 H HN 0.207 nan 8.280 nan 0.000 0.549 184 H N -1.256 117.668 119.070 -0.242 0.000 3.398 184 H HA 0.182 4.738 4.556 0.000 0.000 0.260 184 H C 0.304 175.453 175.328 -0.298 0.000 1.189 184 H CA 0.013 55.869 56.048 -0.321 0.000 1.145 184 H CB 0.477 29.797 29.762 -0.736 0.000 1.599 184 H HN 0.320 nan 8.280 nan 0.000 0.615 185 N N 0.217 118.660 118.700 -0.427 0.000 2.828 185 N HA -0.184 4.556 4.740 0.001 0.000 0.248 185 N C -0.184 174.971 175.510 -0.592 0.000 1.044 185 N CA 0.757 53.416 53.050 -0.652 0.000 0.851 185 N CB -0.644 37.642 38.487 -0.334 0.000 1.136 185 N HN 0.171 nan 8.380 nan 0.000 0.572 186 V N -5.003 114.749 119.914 -0.271 0.000 3.164 186 V HA 0.591 4.711 4.120 0.001 0.000 0.313 186 V C 0.520 176.651 176.094 0.062 0.000 1.188 186 V CA -0.523 61.703 62.300 -0.124 0.000 1.058 186 V CB 1.853 33.732 31.823 0.092 0.000 1.110 186 V HN -0.155 nan 8.190 nan 0.000 0.453 187 D N 0.458 120.943 120.400 0.142 0.000 2.388 187 D HA 0.201 4.841 4.640 0.001 0.000 0.208 187 D C -0.074 176.288 176.300 0.104 0.000 1.035 187 D CA 1.192 55.271 54.000 0.132 0.000 0.875 187 D CB 0.581 41.474 40.800 0.155 0.000 0.984 187 D HN 0.963 nan 8.370 nan 0.000 0.508 188 D N -2.241 118.227 120.400 0.115 0.000 2.677 188 D HA 0.096 4.736 4.640 0.001 0.000 0.298 188 D C 0.853 177.227 176.300 0.124 0.000 1.250 188 D CA -0.734 53.326 54.000 0.099 0.000 0.888 188 D CB 1.127 41.979 40.800 0.087 0.000 1.397 188 D HN -0.293 nan 8.370 nan 0.000 0.461 189 V N -0.414 119.566 119.914 0.110 0.000 2.392 189 V HA -0.189 3.932 4.120 0.001 0.000 0.249 189 V C 2.201 178.382 176.094 0.144 0.000 1.059 189 V CA 2.369 64.751 62.300 0.138 0.000 1.051 189 V CB -0.741 31.134 31.823 0.087 0.000 0.658 189 V HN 0.677 nan 8.190 nan 0.000 0.455 190 E N -0.145 120.119 120.200 0.108 0.000 2.152 190 E HA -0.177 4.174 4.350 0.001 0.000 0.192 190 E C 2.262 178.936 176.600 0.124 0.000 0.983 190 E CA 1.113 57.569 56.400 0.094 0.000 0.818 190 E CB -0.125 29.618 29.700 0.071 0.000 0.758 190 E HN 0.651 nan 8.360 nan 0.000 0.467 191 Q N -1.143 118.755 119.800 0.163 0.000 2.187 191 Q HA -0.078 4.262 4.340 0.001 0.000 0.199 191 Q C 1.652 177.802 176.000 0.251 0.000 0.957 191 Q CA 0.742 56.665 55.803 0.200 0.000 0.857 191 Q CB -0.120 28.759 28.738 0.235 0.000 0.929 191 Q HN 0.299 nan 8.270 nan 0.000 0.453 192 F N 1.317 121.295 119.950 0.047 0.000 2.234 192 F HA -0.103 4.425 4.527 0.000 0.000 0.299 192 F C 1.707 177.511 175.800 0.006 0.000 1.087 192 F CA 0.807 58.810 58.000 0.006 0.000 1.340 192 F CB -0.086 38.882 39.000 -0.053 0.000 1.031 192 F HN -0.035 nan 8.300 nan 0.000 0.500 193 I N -1.210 119.376 120.570 0.026 0.000 2.286 193 I HA -0.252 3.918 4.170 0.001 0.000 0.245 193 I C 2.389 178.493 176.117 -0.022 0.000 1.104 193 I CA 1.189 62.450 61.300 -0.066 0.000 1.397 193 I CB -0.745 37.254 38.000 -0.001 0.000 1.072 193 I HN -0.064 nan 8.210 nan 0.000 0.417 194 S N 1.023 116.748 115.700 0.043 0.000 2.368 194 S HA -0.153 4.318 4.470 0.001 0.000 0.225 194 S C 1.919 176.552 174.600 0.055 0.000 1.030 194 S CA 1.119 59.350 58.200 0.053 0.000 0.999 194 S CB -0.377 62.873 63.200 0.084 0.000 0.844 194 S HN 0.263 nan 8.310 nan 0.000 0.459 195 L N 2.197 123.471 121.223 0.085 0.000 2.017 195 L HA -0.060 4.280 4.340 0.001 0.000 0.208 195 L C 2.074 178.960 176.870 0.028 0.000 1.073 195 L CA 1.818 56.715 54.840 0.097 0.000 0.745 195 L CB -0.625 41.540 42.059 0.176 0.000 0.894 195 L HN 0.038 nan 8.230 nan 0.000 0.432 196 K N -0.232 120.134 120.400 -0.056 0.000 2.032 196 K HA -0.111 4.209 4.320 0.001 0.000 0.209 196 K C 2.061 178.640 176.600 -0.036 0.000 1.048 196 K CA 1.573 57.802 56.287 -0.096 0.000 0.927 196 K CB -0.822 31.548 32.500 -0.216 0.000 0.712 196 K HN 0.463 nan 8.250 nan 0.000 0.441 197 A N 0.969 123.775 122.820 -0.024 0.000 1.972 197 A HA -0.096 4.224 4.320 0.001 0.000 0.219 197 A C 2.220 179.806 177.584 0.004 0.000 1.169 197 A CA 1.177 53.211 52.037 -0.005 0.000 0.635 197 A CB -0.375 18.625 19.000 -0.001 0.000 0.810 197 A HN 0.199 nan 8.150 nan 0.000 0.446 198 I N -1.743 118.836 120.570 0.014 0.000 2.385 198 I HA -0.110 4.060 4.170 0.001 0.000 0.244 198 I C 2.683 178.817 176.117 0.028 0.000 1.089 198 I CA 0.986 62.300 61.300 0.024 0.000 1.410 198 I CB -0.243 37.784 38.000 0.045 0.000 1.117 198 I HN 0.379 nan 8.210 nan 0.000 0.429 199 M N 0.436 120.055 119.600 0.031 0.000 2.062 199 M HA 0.049 4.529 4.480 0.001 0.000 0.259 199 M C 1.003 177.314 176.300 0.018 0.000 1.076 199 M CA 2.155 57.471 55.300 0.028 0.000 1.122 199 M CB 0.036 32.658 32.600 0.036 0.000 1.312 199 M HN 0.405 nan 8.290 nan 0.000 0.412 200 G N -0.274 108.533 108.800 0.011 0.000 2.331 200 G HA2 -0.041 3.919 3.960 0.001 0.000 0.402 200 G HA3 -0.041 3.919 3.960 0.001 0.000 0.402 200 G C -1.966 172.936 174.900 0.003 0.000 1.275 200 G CA -0.197 44.908 45.100 0.010 0.000 1.003 200 G HN 0.418 nan 8.290 nan 0.000 0.500 201 D N -0.709 119.693 120.400 0.005 0.000 2.351 201 D HA 0.335 4.976 4.640 0.001 0.000 0.235 201 D C 1.130 177.426 176.300 -0.008 0.000 1.331 201 D CA -0.543 53.456 54.000 -0.001 0.000 0.959 201 D CB 1.031 41.831 40.800 0.000 0.000 1.432 201 D HN 0.446 nan 8.370 nan 0.000 0.544 202 L N 3.270 124.488 121.223 -0.009 0.000 2.012 202 L HA 0.085 4.425 4.340 0.001 0.000 0.210 202 L C 2.236 179.087 176.870 -0.033 0.000 1.073 202 L CA 2.729 57.559 54.840 -0.017 0.000 0.748 202 L CB -0.627 41.425 42.059 -0.013 0.000 0.891 202 L HN 0.550 nan 8.230 nan 0.000 0.431 203 G N -1.487 107.294 108.800 -0.032 0.000 2.475 203 G HA2 -0.277 3.683 3.960 0.001 0.000 0.220 203 G HA3 -0.277 3.683 3.960 0.001 0.000 0.220 203 G C 1.076 175.929 174.900 -0.078 0.000 1.125 203 G CA 1.120 46.193 45.100 -0.046 0.000 0.755 203 G HN 0.458 nan 8.290 nan 0.000 0.565 204 D N -0.494 119.852 120.400 -0.091 0.000 2.369 204 D HA 0.074 4.714 4.640 0.001 0.000 0.211 204 D C 0.787 176.948 176.300 -0.232 0.000 1.077 204 D CA -0.212 53.664 54.000 -0.207 0.000 0.842 204 D CB -0.016 40.697 40.800 -0.145 0.000 0.947 204 D HN 0.230 nan 8.370 nan 0.000 0.509 205 N N 0.570 119.204 118.700 -0.110 0.000 2.780 205 N HA -0.187 4.554 4.740 0.001 0.000 0.247 205 N C -1.214 174.286 175.510 -0.017 0.000 1.076 205 N CA 0.269 53.279 53.050 -0.066 0.000 0.688 205 N CB -1.494 36.942 38.487 -0.085 0.000 0.957 205 N HN 0.218 nan 8.380 nan 0.000 0.551 206 I N 0.869 121.444 120.570 0.008 0.000 2.330 206 I HA 0.218 4.389 4.170 0.001 0.000 0.289 206 I C 1.097 177.231 176.117 0.029 0.000 1.001 206 I CA -0.819 60.509 61.300 0.046 0.000 1.193 206 I CB 1.239 39.283 38.000 0.073 0.000 1.345 206 I HN 0.135 nan 8.210 nan 0.000 0.461 207 R N 4.340 124.858 120.500 0.030 0.000 2.538 207 R HA 0.257 4.598 4.340 0.001 0.000 0.282 207 R C 0.149 176.463 176.300 0.023 0.000 1.009 207 R CA 0.182 56.296 56.100 0.024 0.000 1.063 207 R CB 0.534 30.849 30.300 0.025 0.000 0.945 207 R HN 0.851 nan 8.270 nan 0.000 0.414 208 G N 1.764 110.576 108.800 0.020 0.000 2.597 208 G HA2 0.348 4.308 3.960 0.001 0.000 0.317 208 G HA3 0.348 4.308 3.960 0.001 0.000 0.317 208 G C -0.881 174.034 174.900 0.025 0.000 1.230 208 G CA -0.749 44.364 45.100 0.021 0.000 0.996 208 G HN 0.475 nan 8.290 nan 0.000 0.490 209 V N 1.396 121.328 119.914 0.029 0.000 2.434 209 V HA 0.005 4.125 4.120 0.001 0.000 0.281 209 V C 1.057 177.179 176.094 0.046 0.000 1.005 209 V CA 0.064 62.388 62.300 0.040 0.000 1.089 209 V CB 0.666 32.521 31.823 0.052 0.000 0.978 209 V HN 0.803 nan 8.190 nan 0.000 0.474 210 E N 4.829 125.057 120.200 0.045 0.000 2.614 210 E HA 0.162 4.513 4.350 0.001 0.000 0.245 210 E C 1.162 177.805 176.600 0.071 0.000 1.039 210 E CA 0.863 57.291 56.400 0.047 0.000 0.948 210 E CB -0.210 29.515 29.700 0.041 0.000 0.937 210 E HN 1.014 nan 8.360 nan 0.000 0.498 211 G N 4.354 113.186 108.800 0.055 0.000 2.284 211 G HA2 -0.198 3.762 3.960 0.001 0.000 0.201 211 G HA3 -0.198 3.762 3.960 0.001 0.000 0.201 211 G C 0.214 175.097 174.900 -0.030 0.000 0.998 211 G CA -0.049 45.089 45.100 0.064 0.000 0.651 211 G HN 0.547 nan 8.290 nan 0.000 0.489 212 I N 2.004 122.562 120.570 -0.020 0.000 2.339 212 I HA 0.608 4.779 4.170 0.001 0.000 0.290 212 I C 0.993 177.082 176.117 -0.045 0.000 0.994 212 I CA -0.209 61.041 61.300 -0.083 0.000 1.191 212 I CB 1.452 39.452 38.000 -0.001 0.000 1.343 212 I HN 0.187 nan 8.210 nan 0.000 0.458 213 G N 3.117 111.878 108.800 -0.066 0.000 3.107 213 G HA2 0.559 4.520 3.960 0.001 0.000 0.232 213 G HA3 0.559 4.520 3.960 0.001 0.000 0.232 213 G C 0.785 175.691 174.900 0.010 0.000 1.339 213 G CA 0.122 45.210 45.100 -0.020 0.000 1.033 213 G HN 0.620 nan 8.290 nan 0.000 0.567 214 A N -0.209 122.627 122.820 0.028 0.000 1.873 214 A HA -0.083 4.237 4.320 0.001 0.000 0.218 214 A C 2.235 179.871 177.584 0.088 0.000 1.193 214 A CA 2.302 54.372 52.037 0.056 0.000 0.629 214 A CB -0.608 18.411 19.000 0.030 0.000 0.826 214 A HN 0.582 nan 8.150 nan 0.000 0.447 215 K N -1.022 119.414 120.400 0.059 0.000 2.001 215 K HA -0.100 4.221 4.320 0.001 0.000 0.208 215 K C 2.418 179.079 176.600 0.101 0.000 1.048 215 K CA 1.501 57.848 56.287 0.101 0.000 0.932 215 K CB -0.212 32.319 32.500 0.052 0.000 0.715 215 K HN 0.357 nan 8.250 nan 0.000 0.437 216 R N 0.143 120.642 120.500 -0.003 0.000 2.081 216 R HA -0.095 4.246 4.340 0.001 0.000 0.235 216 R C 2.513 178.826 176.300 0.020 0.000 1.131 216 R CA 1.404 57.459 56.100 -0.074 0.000 0.960 216 R CB -0.525 29.579 30.300 -0.326 0.000 0.856 216 R HN 0.344 nan 8.270 nan 0.000 0.436 217 G N 0.079 108.912 108.800 0.055 0.000 2.418 217 G HA2 -0.334 3.627 3.960 0.001 0.000 0.217 217 G HA3 -0.334 3.627 3.960 0.001 0.000 0.217 217 G C 1.175 176.187 174.900 0.186 0.000 1.158 217 G CA 0.733 45.900 45.100 0.112 0.000 0.771 217 G HN 0.312 nan 8.290 nan 0.000 0.545 218 Y N 2.198 122.545 120.300 0.077 0.000 2.070 218 Y HA -0.174 4.377 4.550 0.001 0.000 0.280 218 Y C 2.650 178.604 175.900 0.091 0.000 1.148 218 Y CA 1.896 60.057 58.100 0.102 0.000 1.125 218 Y CB -0.820 37.716 38.460 0.126 0.000 0.975 218 Y HN 0.205 nan 8.280 nan 0.000 0.492 219 N N 0.382 119.021 118.700 -0.103 0.000 2.091 219 N HA -0.260 4.480 4.740 0.001 0.000 0.193 219 N C 1.994 177.436 175.510 -0.113 0.000 1.021 219 N CA 2.097 55.026 53.050 -0.202 0.000 0.862 219 N CB -0.384 38.075 38.487 -0.046 0.000 1.018 219 N HN 0.433 nan 8.380 nan 0.000 0.429 220 I N 1.250 121.854 120.570 0.057 0.000 2.226 220 I HA -0.223 3.947 4.170 0.001 0.000 0.245 220 I C 2.205 178.435 176.117 0.189 0.000 1.100 220 I CA 0.952 62.389 61.300 0.229 0.000 1.374 220 I CB -0.144 38.021 38.000 0.275 0.000 1.057 220 I HN 0.082 nan 8.210 nan 0.000 0.413 221 I N 0.209 120.837 120.570 0.097 0.000 2.252 221 I HA -0.265 3.905 4.170 0.001 0.000 0.245 221 I C 2.705 178.807 176.117 -0.025 0.000 1.102 221 I CA 0.957 62.310 61.300 0.089 0.000 1.385 221 I CB -0.329 37.764 38.000 0.155 0.000 1.064 221 I HN 0.175 nan 8.210 nan 0.000 0.414 222 R N 1.346 121.727 120.500 -0.198 0.000 2.096 222 R HA -0.203 4.137 4.340 0.001 0.000 0.235 222 R C 2.050 178.196 176.300 -0.257 0.000 1.127 222 R CA 1.789 57.720 56.100 -0.281 0.000 0.968 222 R CB -0.341 29.618 30.300 -0.568 0.000 0.861 222 R HN 0.434 nan 8.270 nan 0.000 0.440 223 E N -1.841 118.142 120.200 -0.362 0.000 2.190 223 E HA -0.045 4.305 4.350 0.001 0.000 0.191 223 E C 0.691 176.862 176.600 -0.715 0.000 0.978 223 E CA 0.710 56.744 56.400 -0.611 0.000 0.839 223 E CB 0.103 29.247 29.700 -0.927 0.000 0.787 223 E HN 0.378 nan 8.360 nan 0.000 0.473 224 F N -0.590 119.347 119.950 -0.022 0.000 2.712 224 F HA 0.407 4.934 4.527 0.000 0.000 0.297 224 F C 1.143 176.942 175.800 -0.002 0.000 1.114 224 F CA 0.505 58.499 58.000 -0.009 0.000 1.305 224 F CB 1.148 40.146 39.000 -0.004 0.000 1.086 224 F HN 0.167 nan 8.300 nan 0.000 0.599 225 G N 0.450 109.325 108.800 0.125 0.000 2.428 225 G HA2 -0.175 3.785 3.960 0.001 0.000 0.202 225 G HA3 -0.175 3.785 3.960 0.001 0.000 0.202 225 G C -0.722 174.239 174.900 0.101 0.000 1.247 225 G CA -0.907 44.248 45.100 0.092 0.000 1.020 225 G HN 0.055 nan 8.290 nan 0.000 0.529 226 N N -0.383 118.365 118.700 0.080 0.000 2.347 226 N HA 0.330 5.071 4.740 0.001 0.000 0.253 226 N C 1.911 177.450 175.510 0.048 0.000 1.274 226 N CA 0.130 53.222 53.050 0.071 0.000 0.941 226 N CB 0.924 39.447 38.487 0.061 0.000 1.200 226 N HN 0.459 nan 8.380 nan 0.000 0.514 227 V N 0.826 120.755 119.914 0.025 0.000 2.220 227 V HA -0.249 3.871 4.120 0.001 0.000 0.250 227 V C 2.361 178.414 176.094 -0.069 0.000 1.056 227 V CA 1.671 63.953 62.300 -0.029 0.000 1.016 227 V CB -0.639 31.159 31.823 -0.043 0.000 0.639 227 V HN 0.501 nan 8.190 nan 0.000 0.446 228 L N -0.255 120.943 121.223 -0.040 0.000 2.349 228 L HA -0.221 4.119 4.340 0.001 0.000 0.220 228 L C 1.942 178.810 176.870 -0.002 0.000 1.130 228 L CA 1.342 56.166 54.840 -0.026 0.000 0.791 228 L CB -0.578 41.511 42.059 0.050 0.000 0.918 228 L HN 0.431 nan 8.230 nan 0.000 0.444 229 D N -0.476 119.931 120.400 0.012 0.000 2.277 229 D HA 0.022 4.662 4.640 0.001 0.000 0.209 229 D C 2.190 178.504 176.300 0.024 0.000 0.970 229 D CA 0.666 54.686 54.000 0.034 0.000 0.874 229 D CB 0.236 41.071 40.800 0.059 0.000 0.982 229 D HN 0.219 nan 8.370 nan 0.000 0.504 230 I N 0.345 120.917 120.570 0.003 0.000 2.617 230 I HA -0.087 4.084 4.170 0.001 0.000 0.256 230 I C 1.956 178.017 176.117 -0.093 0.000 1.167 230 I CA 0.503 61.782 61.300 -0.036 0.000 1.469 230 I CB 0.050 38.035 38.000 -0.025 0.000 1.098 230 I HN -0.022 nan 8.210 nan 0.000 0.436 231 I N 0.820 121.324 120.570 -0.109 0.000 2.315 231 I HA -0.254 3.916 4.170 0.001 0.000 0.248 231 I C 1.915 178.001 176.117 -0.052 0.000 1.117 231 I CA 1.216 62.438 61.300 -0.130 0.000 1.404 231 I CB -0.447 37.404 38.000 -0.248 0.000 1.071 231 I HN 0.208 nan 8.210 nan 0.000 0.419 232 D N 0.809 121.196 120.400 -0.022 0.000 2.144 232 D HA -0.199 4.441 4.640 0.001 0.000 0.199 232 D C 2.060 178.353 176.300 -0.013 0.000 0.984 232 D CA 1.273 55.276 54.000 0.005 0.000 0.834 232 D CB -0.223 40.590 40.800 0.022 0.000 0.955 232 D HN 0.479 nan 8.370 nan 0.000 0.465 233 Q N -0.233 119.542 119.800 -0.041 0.000 2.425 233 Q HA 0.164 4.505 4.340 0.001 0.000 0.204 233 Q C 0.406 176.336 176.000 -0.117 0.000 0.933 233 Q CA -0.119 55.642 55.803 -0.071 0.000 0.939 233 Q CB 0.502 29.188 28.738 -0.086 0.000 1.044 233 Q HN 0.268 nan 8.270 nan 0.000 0.513 234 L N 2.910 124.067 121.223 -0.110 0.000 2.490 234 L HA 0.130 4.470 4.340 0.001 0.000 0.274 234 L C -2.002 174.824 176.870 -0.073 0.000 1.201 234 L CA -1.593 53.181 54.840 -0.110 0.000 0.869 234 L CB -0.280 41.728 42.059 -0.086 0.000 1.123 234 L HN -0.087 nan 8.230 nan 0.000 0.484 235 P HA 0.273 nan 4.420 nan 0.000 0.279 235 P C -0.742 176.472 177.300 -0.144 0.000 1.239 235 P CA -0.382 62.659 63.100 -0.098 0.000 0.789 235 P CB 0.672 32.331 31.700 -0.069 0.000 0.933 236 L N 4.528 125.630 121.223 -0.202 0.000 2.334 236 L HA 0.411 4.751 4.340 0.001 0.000 0.277 236 L C -1.739 175.029 176.870 -0.170 0.000 1.075 236 L CA -2.088 52.573 54.840 -0.298 0.000 0.804 236 L CB 0.662 42.425 42.059 -0.493 0.000 1.174 236 L HN 0.272 nan 8.230 nan 0.000 0.438 237 P HA 0.294 nan 4.420 nan 0.000 0.271 237 P C -0.223 177.058 177.300 -0.032 0.000 1.218 237 P CA 0.138 63.215 63.100 -0.039 0.000 0.780 237 P CB 1.254 32.964 31.700 0.017 0.000 0.901 238 G N 1.153 109.927 108.800 -0.044 0.000 2.351 238 G HA2 -0.031 3.930 3.960 0.001 0.000 0.472 238 G HA3 -0.031 3.930 3.960 0.001 0.000 0.472 238 G C -0.411 174.431 174.900 -0.098 0.000 1.570 238 G CA -0.637 44.424 45.100 -0.065 0.000 0.921 238 G HN 0.540 nan 8.290 nan 0.000 0.674 239 K N 0.173 120.516 120.400 -0.095 0.000 2.372 239 K HA 0.146 4.466 4.320 0.001 0.000 0.200 239 K C 0.800 177.321 176.600 -0.131 0.000 1.022 239 K CA -0.197 56.035 56.287 -0.092 0.000 1.125 239 K CB 0.047 32.514 32.500 -0.055 0.000 0.855 239 K HN 0.515 nan 8.250 nan 0.000 0.524 240 Q N 0.833 120.495 119.800 -0.230 0.000 2.392 240 Q HA -0.047 4.293 4.340 0.001 0.000 0.262 240 Q C 0.591 176.396 176.000 -0.324 0.000 1.003 240 Q CA 0.289 55.881 55.803 -0.351 0.000 0.888 240 Q CB 1.366 29.619 28.738 -0.809 0.000 1.260 240 Q HN -0.033 nan 8.270 nan 0.000 0.435 241 K N 1.878 122.168 120.400 -0.183 0.000 2.148 241 K HA -0.185 4.135 4.320 0.001 0.000 0.204 241 K C 1.748 178.323 176.600 -0.042 0.000 1.050 241 K CA 1.540 57.784 56.287 -0.072 0.000 0.942 241 K CB -0.164 32.345 32.500 0.014 0.000 0.724 241 K HN 0.660 nan 8.250 nan 0.000 0.446 242 Y N -1.711 118.595 120.300 0.010 0.000 2.395 242 Y HA 0.108 4.658 4.550 0.001 0.000 0.293 242 Y C 1.461 177.365 175.900 0.005 0.000 1.123 242 Y CA 0.231 58.337 58.100 0.011 0.000 1.227 242 Y CB -0.233 38.240 38.460 0.021 0.000 1.012 242 Y HN -0.105 nan 8.280 nan 0.000 0.552 243 I N 1.071 121.395 120.570 -0.411 0.000 2.761 243 I HA -0.152 4.018 4.170 0.001 0.000 0.261 243 I C 2.413 178.447 176.117 -0.137 0.000 1.198 243 I CA 1.100 62.250 61.300 -0.251 0.000 1.482 243 I CB -0.865 36.911 38.000 -0.375 0.000 1.100 243 I HN 0.485 nan 8.210 nan 0.000 0.445 244 Q N 0.945 120.668 119.800 -0.128 0.000 2.123 244 Q HA -0.122 4.218 4.340 0.001 0.000 0.196 244 Q C 1.798 177.777 176.000 -0.035 0.000 0.958 244 Q CA 0.940 56.698 55.803 -0.075 0.000 0.841 244 Q CB 0.209 28.906 28.738 -0.068 0.000 0.915 244 Q HN 0.424 nan 8.270 nan 0.000 0.455 245 N N 1.044 119.739 118.700 -0.008 0.000 2.166 245 N HA -0.158 4.582 4.740 0.001 0.000 0.186 245 N C 1.849 177.370 175.510 0.017 0.000 1.019 245 N CA 0.685 53.746 53.050 0.019 0.000 0.856 245 N CB -0.243 38.275 38.487 0.053 0.000 0.993 245 N HN 0.185 nan 8.380 nan 0.000 0.426 246 L N 2.143 123.378 121.223 0.021 0.000 1.994 246 L HA -0.084 4.256 4.340 0.001 0.000 0.208 246 L C 1.426 178.281 176.870 -0.025 0.000 1.071 246 L CA 1.604 56.450 54.840 0.010 0.000 0.745 246 L CB -0.794 41.277 42.059 0.020 0.000 0.892 246 L HN 0.082 nan 8.230 nan 0.000 0.431 247 N N 0.012 118.686 118.700 -0.044 0.000 2.503 247 N HA -0.127 4.613 4.740 0.001 0.000 0.189 247 N C 1.034 176.526 175.510 -0.030 0.000 1.048 247 N CA 1.157 54.176 53.050 -0.052 0.000 0.905 247 N CB -0.282 38.169 38.487 -0.061 0.000 0.951 247 N HN 0.525 nan 8.380 nan 0.000 0.446 248 A N -0.993 121.818 122.820 -0.017 0.000 2.606 248 A HA 0.330 4.650 4.320 0.001 0.000 0.290 248 A C 1.139 178.726 177.584 0.005 0.000 1.174 248 A CA -0.382 51.653 52.037 -0.004 0.000 0.958 248 A CB 0.411 19.411 19.000 -0.001 0.000 1.194 248 A HN 0.045 nan 8.150 nan 0.000 0.526 249 S N -0.542 115.157 115.700 -0.002 0.000 2.539 249 S HA 0.055 4.525 4.470 0.001 0.000 0.221 249 S C 1.420 176.018 174.600 -0.005 0.000 0.987 249 S CA 0.133 58.335 58.200 0.003 0.000 0.929 249 S CB 0.178 63.380 63.200 0.002 0.000 0.832 249 S HN 0.706 nan 8.310 nan 0.000 0.492 250 E N 2.341 122.533 120.200 -0.013 0.000 2.149 250 E HA -0.339 4.011 4.350 0.001 0.000 0.215 250 E C 1.850 178.499 176.600 0.081 0.000 1.055 250 E CA 1.883 58.267 56.400 -0.026 0.000 0.870 250 E CB -0.156 29.570 29.700 0.044 0.000 0.764 250 E HN 0.661 nan 8.360 nan 0.000 0.463 251 E N -0.167 120.118 120.200 0.142 0.000 2.118 251 E HA -0.223 4.127 4.350 0.001 0.000 0.195 251 E C 2.234 178.917 176.600 0.139 0.000 0.992 251 E CA 1.177 57.687 56.400 0.183 0.000 0.804 251 E CB -0.155 29.606 29.700 0.101 0.000 0.741 251 E HN 0.278 nan 8.360 nan 0.000 0.458 252 L N 0.574 121.840 121.223 0.073 0.000 2.093 252 L HA -0.088 4.253 4.340 0.001 0.000 0.208 252 L C 2.009 178.902 176.870 0.038 0.000 1.085 252 L CA 1.392 56.262 54.840 0.049 0.000 0.755 252 L CB -0.250 41.827 42.059 0.029 0.000 0.904 252 L HN 0.219 nan 8.230 nan 0.000 0.435 253 L N -1.791 119.428 121.223 -0.006 0.000 2.017 253 L HA -0.195 4.145 4.340 0.001 0.000 0.208 253 L C 2.432 179.275 176.870 -0.045 0.000 1.073 253 L CA 1.262 56.058 54.840 -0.073 0.000 0.745 253 L CB -0.774 41.171 42.059 -0.190 0.000 0.894 253 L HN 0.158 nan 8.230 nan 0.000 0.432 254 F N 0.161 120.121 119.950 0.016 0.000 2.126 254 F HA -0.220 4.308 4.527 0.000 0.000 0.299 254 F C 2.851 178.653 175.800 0.003 0.000 1.096 254 F CA 1.486 59.495 58.000 0.017 0.000 1.255 254 F CB -0.512 38.495 39.000 0.013 0.000 0.997 254 F HN -0.028 nan 8.300 nan 0.000 0.479 255 R N 0.364 120.982 120.500 0.196 0.000 2.061 255 R HA -0.162 4.178 4.340 0.001 0.000 0.230 255 R C 2.074 178.395 176.300 0.035 0.000 1.140 255 R CA 1.797 57.955 56.100 0.096 0.000 0.940 255 R CB -0.398 29.946 30.300 0.074 0.000 0.839 255 R HN 0.164 nan 8.270 nan 0.000 0.429 256 N N 1.129 119.852 118.700 0.037 0.000 2.094 256 N HA -0.203 4.538 4.740 0.001 0.000 0.191 256 N C 1.605 177.125 175.510 0.016 0.000 1.023 256 N CA 0.984 54.047 53.050 0.021 0.000 0.857 256 N CB -0.450 38.049 38.487 0.020 0.000 1.013 256 N HN 0.161 nan 8.380 nan 0.000 0.426 257 L N 0.941 122.186 121.223 0.036 0.000 2.129 257 L HA -0.051 4.290 4.340 0.001 0.000 0.212 257 L C 1.738 178.671 176.870 0.105 0.000 1.087 257 L CA 1.366 56.249 54.840 0.073 0.000 0.757 257 L CB -0.408 41.712 42.059 0.103 0.000 0.896 257 L HN 0.189 nan 8.230 nan 0.000 0.434 258 I N -1.503 119.050 120.570 -0.028 0.000 2.333 258 I HA -0.260 3.910 4.170 0.001 0.000 0.246 258 I C 2.196 178.253 176.117 -0.100 0.000 1.106 258 I CA 0.874 61.996 61.300 -0.297 0.000 1.411 258 I CB -0.218 37.401 38.000 -0.635 0.000 1.082 258 I HN 0.211 nan 8.210 nan 0.000 0.420 259 L N 0.349 121.512 121.223 -0.099 0.000 2.201 259 L HA -0.126 4.214 4.340 0.001 0.000 0.212 259 L C 2.349 179.235 176.870 0.027 0.000 1.105 259 L CA 0.930 55.736 54.840 -0.056 0.000 0.775 259 L CB -0.529 41.498 42.059 -0.054 0.000 0.913 259 L HN 0.285 nan 8.230 nan 0.000 0.440 260 V N -5.723 114.212 119.914 0.034 0.000 3.379 260 V HA 0.143 4.264 4.120 0.001 0.000 0.249 260 V C 0.948 177.051 176.094 0.016 0.000 1.184 260 V CA 0.030 62.331 62.300 0.001 0.000 1.106 260 V CB -0.040 31.752 31.823 -0.052 0.000 0.826 260 V HN 0.101 nan 8.190 nan 0.000 0.465 261 D N 1.441 121.908 120.400 0.112 0.000 2.489 261 D HA 0.070 4.711 4.640 0.001 0.000 0.237 261 D C 0.971 177.321 176.300 0.085 0.000 1.212 261 D CA 0.128 54.198 54.000 0.116 0.000 1.058 261 D CB 0.928 41.870 40.800 0.236 0.000 1.098 261 D HN 0.390 nan 8.370 nan 0.000 0.509 262 L N 6.481 127.696 121.223 -0.014 0.000 1.994 262 L HA -0.019 4.321 4.340 0.001 0.000 0.208 262 L C -0.855 175.946 176.870 -0.114 0.000 1.071 262 L CA 1.694 56.494 54.840 -0.068 0.000 0.745 262 L CB -1.093 40.898 42.059 -0.112 0.000 0.892 262 L HN 0.245 nan 8.230 nan 0.000 0.431 263 P HA -0.105 nan 4.420 nan 0.000 0.225 263 P C 1.153 178.343 177.300 -0.184 0.000 1.148 263 P CA 1.437 64.463 63.100 -0.124 0.000 0.779 263 P CB -0.034 31.611 31.700 -0.091 0.000 0.780 264 T N -1.904 112.476 114.554 -0.290 0.000 3.039 264 T HA 0.052 4.402 4.350 0.001 0.000 0.250 264 T C 0.833 175.112 174.700 -0.702 0.000 1.052 264 T CA 0.770 62.559 62.100 -0.518 0.000 1.125 264 T CB -0.279 68.178 68.868 -0.685 0.000 0.908 264 T HN 0.054 nan 8.240 nan 0.000 0.473 265 Y N 0.372 120.566 120.300 -0.177 0.000 2.507 265 Y HA 0.214 4.764 4.550 0.000 0.000 0.254 265 Y C 2.340 177.941 175.900 -0.498 0.000 1.171 265 Y CA -1.325 56.568 58.100 -0.344 0.000 1.238 265 Y CB -0.969 37.285 38.460 -0.344 0.000 1.148 265 Y HN 0.413 nan 8.280 nan 0.000 0.525 266 C N -2.648 116.504 119.300 -0.246 0.000 2.425 266 C HA -0.076 4.384 4.460 0.001 0.000 0.277 266 C C 2.187 176.997 174.990 -0.299 0.000 1.280 266 C CA 0.618 59.490 59.018 -0.243 0.000 1.744 266 C CB -1.324 26.338 27.740 -0.130 0.000 1.989 266 C HN 0.278 nan 8.230 nan 0.000 0.491 267 V N 1.737 121.481 119.914 -0.283 0.000 2.515 267 V HA -0.133 3.987 4.120 0.001 0.000 0.250 267 V C 2.474 178.386 176.094 -0.303 0.000 1.058 267 V CA 2.409 64.493 62.300 -0.359 0.000 1.064 267 V CB -0.744 30.939 31.823 -0.233 0.000 0.675 267 V HN 0.470 nan 8.190 nan 0.000 0.461 268 D N 0.580 120.811 120.400 -0.283 0.000 2.123 268 D HA -0.029 4.611 4.640 0.001 0.000 0.200 268 D C 2.296 178.385 176.300 -0.352 0.000 0.976 268 D CA 1.508 55.364 54.000 -0.240 0.000 0.831 268 D CB -0.293 40.407 40.800 -0.168 0.000 0.974 268 D HN 0.382 nan 8.370 nan 0.000 0.469 269 A N 0.772 123.181 122.820 -0.684 0.000 1.948 269 A HA -0.174 4.146 4.320 0.001 0.000 0.220 269 A C 2.324 179.801 177.584 -0.178 0.000 1.177 269 A CA 1.125 52.846 52.037 -0.527 0.000 0.636 269 A CB -0.669 18.010 19.000 -0.536 0.000 0.815 269 A HN 0.238 nan 8.150 nan 0.000 0.449 270 I N -0.896 119.551 120.570 -0.206 0.000 2.480 270 I HA -0.116 4.054 4.170 0.001 0.000 0.251 270 I C 2.762 178.818 176.117 -0.101 0.000 1.124 270 I CA 0.839 62.056 61.300 -0.139 0.000 1.444 270 I CB -0.301 37.589 38.000 -0.184 0.000 1.098 270 I HN 0.319 nan 8.210 nan 0.000 0.428 271 A N 0.870 123.615 122.820 -0.125 0.000 2.172 271 A HA 0.036 4.356 4.320 0.001 0.000 0.216 271 A C 2.393 179.970 177.584 -0.011 0.000 1.154 271 A CA 1.292 53.289 52.037 -0.067 0.000 0.701 271 A CB -0.515 18.440 19.000 -0.075 0.000 0.789 271 A HN 0.410 nan 8.150 nan 0.000 0.465 272 A N -0.121 122.708 122.820 0.015 0.000 2.121 272 A HA 0.116 4.437 4.320 0.001 0.000 0.218 272 A C 1.783 179.390 177.584 0.038 0.000 1.154 272 A CA 1.488 53.565 52.037 0.068 0.000 0.679 272 A CB -0.652 18.444 19.000 0.160 0.000 0.795 272 A HN 1.149 nan 8.150 nan 0.000 0.458 273 V N -4.126 115.797 119.914 0.015 0.000 3.444 273 V HA 0.600 4.720 4.120 0.001 0.000 0.308 273 V C 0.566 176.663 176.094 0.006 0.000 1.371 273 V CA 0.143 62.448 62.300 0.009 0.000 1.141 273 V CB -0.898 30.925 31.823 -0.001 0.000 1.037 273 V HN 1.371 nan 8.190 nan 0.000 0.433 274 G N 0.347 109.150 108.800 0.006 0.000 2.801 274 G HA2 0.016 3.976 3.960 0.001 0.000 0.648 274 G HA3 0.016 3.976 3.960 0.001 0.000 0.648 274 G C -0.449 174.454 174.900 0.006 0.000 1.415 274 G CA 0.005 45.110 45.100 0.008 0.000 0.887 274 G HN 0.190 nan 8.290 nan 0.000 0.627 275 Q N 0.252 120.056 119.800 0.007 0.000 2.436 275 Q HA 0.100 4.440 4.340 0.001 0.000 0.209 275 Q C 1.740 177.751 176.000 0.018 0.000 0.965 275 Q CA 2.364 58.170 55.803 0.006 0.000 0.910 275 Q CB 0.148 28.890 28.738 0.007 0.000 0.980 275 Q HN 0.677 nan 8.270 nan 0.000 0.491 276 D N -1.832 118.582 120.400 0.023 0.000 2.197 276 D HA -0.055 4.586 4.640 0.001 0.000 0.212 276 D C 1.612 177.941 176.300 0.049 0.000 0.963 276 D CA 0.804 54.824 54.000 0.034 0.000 0.864 276 D CB 0.067 40.884 40.800 0.030 0.000 1.009 276 D HN 0.037 nan 8.370 nan 0.000 0.479 277 V N 1.149 121.088 119.914 0.042 0.000 2.392 277 V HA -0.194 3.926 4.120 0.001 0.000 0.249 277 V C 2.283 178.434 176.094 0.095 0.000 1.059 277 V CA 1.135 63.469 62.300 0.056 0.000 1.051 277 V CB -0.381 31.457 31.823 0.025 0.000 0.658 277 V HN 0.195 nan 8.190 nan 0.000 0.455 278 L N 0.460 121.722 121.223 0.065 0.000 2.141 278 L HA -0.122 4.218 4.340 0.001 0.000 0.209 278 L C 1.986 178.929 176.870 0.121 0.000 1.094 278 L CA 2.309 57.193 54.840 0.074 0.000 0.763 278 L CB -0.754 41.288 42.059 -0.029 0.000 0.908 278 L HN 0.355 nan 8.230 nan 0.000 0.437 279 D N -0.367 120.086 120.400 0.089 0.000 2.097 279 D HA -0.235 4.405 4.640 0.001 0.000 0.197 279 D C 2.226 178.590 176.300 0.107 0.000 0.984 279 D CA 1.498 55.548 54.000 0.085 0.000 0.826 279 D CB -0.029 40.806 40.800 0.059 0.000 0.973 279 D HN 0.375 nan 8.370 nan 0.000 0.460 280 K N -1.028 119.448 120.400 0.126 0.000 2.057 280 K HA -0.161 4.159 4.320 0.001 0.000 0.207 280 K C 2.148 178.877 176.600 0.214 0.000 1.049 280 K CA 0.883 57.259 56.287 0.149 0.000 0.931 280 K CB -0.410 32.176 32.500 0.143 0.000 0.714 280 K HN 0.110 nan 8.250 nan 0.000 0.440 281 F N 2.109 122.085 119.950 0.045 0.000 2.171 281 F HA -0.159 4.368 4.527 0.001 0.000 0.300 281 F C 1.937 177.738 175.800 0.001 0.000 1.090 281 F CA 1.659 59.650 58.000 -0.015 0.000 1.293 281 F CB -0.764 38.220 39.000 -0.027 0.000 1.013 281 F HN 0.017 nan 8.300 nan 0.000 0.486 282 T N 0.745 115.304 114.554 0.009 0.000 2.708 282 T HA -0.156 4.195 4.350 0.001 0.000 0.266 282 T C 2.037 176.675 174.700 -0.103 0.000 1.037 282 T CA 1.356 63.394 62.100 -0.104 0.000 1.146 282 T CB -0.131 68.776 68.868 0.064 0.000 0.865 282 T HN 0.040 nan 8.240 nan 0.000 0.435 283 K N 1.452 121.852 120.400 0.001 0.000 2.032 283 K HA -0.104 4.216 4.320 0.001 0.000 0.209 283 K C 2.033 178.658 176.600 0.041 0.000 1.048 283 K CA 1.324 57.627 56.287 0.026 0.000 0.927 283 K CB -0.722 31.815 32.500 0.061 0.000 0.712 283 K HN 0.368 nan 8.250 nan 0.000 0.441 284 D N 0.784 121.238 120.400 0.090 0.000 2.117 284 D HA -0.106 4.534 4.640 0.001 0.000 0.197 284 D C 2.122 178.497 176.300 0.125 0.000 0.987 284 D CA 0.809 54.923 54.000 0.190 0.000 0.829 284 D CB -0.253 40.799 40.800 0.420 0.000 0.961 284 D HN 0.177 nan 8.370 nan 0.000 0.460 285 I N 0.816 121.329 120.570 -0.095 0.000 2.058 285 I HA -0.285 3.885 4.170 0.001 0.000 0.235 285 I C 2.488 178.585 176.117 -0.034 0.000 1.053 285 I CA 0.987 62.199 61.300 -0.147 0.000 1.313 285 I CB -0.483 37.249 38.000 -0.447 0.000 1.039 285 I HN -0.038 nan 8.210 nan 0.000 0.396 286 L N 0.322 121.502 121.223 -0.071 0.000 2.129 286 L HA -0.221 4.120 4.340 0.001 0.000 0.212 286 L C 2.492 179.376 176.870 0.022 0.000 1.087 286 L CA 1.193 56.019 54.840 -0.024 0.000 0.757 286 L CB -0.797 41.240 42.059 -0.037 0.000 0.896 286 L HN 0.383 nan 8.230 nan 0.000 0.434 287 E N 0.665 120.891 120.200 0.044 0.000 2.516 287 E HA -0.116 4.234 4.350 0.001 0.000 0.199 287 E C 1.775 178.431 176.600 0.093 0.000 1.069 287 E CA 0.720 57.161 56.400 0.068 0.000 0.876 287 E CB 0.272 30.023 29.700 0.085 0.000 0.843 287 E HN 0.623 nan 8.360 nan 0.000 0.530 288 I N -0.565 120.072 120.570 0.111 0.000 3.718 288 I HA 0.082 4.252 4.170 0.001 0.000 0.297 288 I C 1.586 177.787 176.117 0.140 0.000 1.220 288 I CA 0.407 61.793 61.300 0.144 0.000 1.381 288 I CB 0.135 38.260 38.000 0.208 0.000 1.238 288 I HN -0.069 nan 8.210 nan 0.000 0.448 289 A N 1.490 124.385 122.820 0.125 0.000 2.543 289 A HA 0.170 4.490 4.320 0.001 0.000 0.258 289 A C 0.249 177.845 177.584 0.021 0.000 1.391 289 A CA 0.543 52.660 52.037 0.133 0.000 1.066 289 A CB -0.591 18.497 19.000 0.146 0.000 0.972 289 A HN 0.201 nan 8.150 nan 0.000 0.560 290 E N -2.078 118.143 120.200 0.035 0.000 2.450 290 E HA 0.810 5.160 4.350 0.001 0.000 0.272 290 E C -0.047 176.566 176.600 0.022 0.000 0.967 290 E CA 0.179 56.583 56.400 0.006 0.000 0.818 290 E CB 1.292 30.998 29.700 0.011 0.000 1.401 290 E HN 0.561 nan 8.360 nan 0.000 0.450 291 Q N 0.000 119.807 119.800 0.012 0.000 2.315 291 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 291 Q CA 0.000 nan 55.803 nan 0.000 1.022 291 Q CB 0.000 nan 28.738 nan 0.000 1.108 291 Q HN 0.000 nan 8.270 nan 0.000 0.481