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 2lao_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALPQTVRIGT DTTYAPFSSK DAKGEFIGFD IDLGNEMcKR MQVKcTWVAS DATA SEQUENCE DFDALIPSLK AKKIDAIISS LSITDKRQQE IAFSDKLYAA DSRLIAAKGS DATA SEQUENCE PIQPTLESLK GKHVGVLQGS TQEAYANDNW RTKGVDVVAY ANQDLIYSDL DATA SEQUENCE TAGRLDAALQ DEVAASEGFL KQPAGKEYAF AGPSVKDKKY FGDGTGVGLR DATA SEQUENCE KDDTELKAAF DKALTELRQD GTYDKMAKKY FDFNVYGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 L N 2.000 123.197 121.223 -0.043 0.000 2.461 2 L HA 0.444 4.785 4.340 0.001 0.000 0.272 2 L C -1.750 175.089 176.870 -0.053 0.000 1.197 2 L CA -0.713 54.093 54.840 -0.056 0.000 0.836 2 L CB -0.439 41.574 42.059 -0.076 0.000 1.105 2 L HN 0.584 nan 8.230 nan 0.000 0.477 3 P HA 0.164 nan 4.420 nan 0.000 0.267 3 P C 0.324 177.590 177.300 -0.056 0.000 1.200 3 P CA 0.101 63.171 63.100 -0.050 0.000 0.772 3 P CB 0.461 32.130 31.700 -0.051 0.000 0.855 4 Q N 1.061 120.833 119.800 -0.046 0.000 2.079 4 Q HA -0.018 4.323 4.340 0.001 0.000 0.200 4 Q C 0.860 176.828 176.000 -0.053 0.000 0.974 4 Q CA 1.715 57.491 55.803 -0.045 0.000 0.840 4 Q CB -0.881 27.836 28.738 -0.034 0.000 0.898 4 Q HN 0.606 nan 8.270 nan 0.000 0.430 5 T N 0.026 114.548 114.554 -0.055 0.000 2.841 5 T HA 0.559 4.910 4.350 0.001 0.000 0.285 5 T C -0.855 173.799 174.700 -0.077 0.000 0.991 5 T CA -0.471 61.590 62.100 -0.065 0.000 0.966 5 T CB 1.837 70.673 68.868 -0.052 0.000 0.962 5 T HN 0.221 nan 8.240 nan 0.000 0.438 6 V N 4.501 124.355 119.914 -0.100 0.000 2.461 6 V HA 0.351 4.471 4.120 0.001 0.000 0.275 6 V C 0.508 176.515 176.094 -0.145 0.000 1.047 6 V CA -0.553 61.686 62.300 -0.101 0.000 0.955 6 V CB 0.642 32.408 31.823 -0.096 0.000 0.988 6 V HN 0.677 nan 8.190 nan 0.000 0.471 7 R N 5.586 126.012 120.500 -0.124 0.000 2.229 7 R HA 0.601 4.942 4.340 0.001 0.000 0.328 7 R C -0.895 175.297 176.300 -0.180 0.000 1.009 7 R CA -0.377 55.636 56.100 -0.145 0.000 0.864 7 R CB 1.268 31.518 30.300 -0.083 0.000 1.085 7 R HN 0.599 nan 8.270 nan 0.000 0.453 8 I N 1.764 122.158 120.570 -0.294 0.000 2.378 8 I HA 0.316 4.486 4.170 0.001 0.000 0.291 8 I C 0.720 176.770 176.117 -0.111 0.000 0.992 8 I CA -0.729 60.386 61.300 -0.309 0.000 1.154 8 I CB 2.038 39.587 38.000 -0.752 0.000 1.315 8 I HN 0.619 nan 8.210 nan 0.000 0.448 9 G N 3.067 111.855 108.800 -0.020 0.000 2.377 9 G HA2 0.564 4.524 3.960 0.001 0.000 0.299 9 G HA3 0.564 4.524 3.960 0.001 0.000 0.299 9 G C -0.714 174.288 174.900 0.170 0.000 1.150 9 G CA -0.169 44.976 45.100 0.075 0.000 0.847 9 G HN 0.503 nan 8.290 nan 0.000 0.501 10 T N 0.026 114.738 114.554 0.263 0.000 2.923 10 T HA 0.359 4.709 4.350 0.001 0.000 0.311 10 T C -1.779 173.104 174.700 0.305 0.000 1.183 10 T CA -0.638 61.650 62.100 0.314 0.000 1.020 10 T CB 1.988 71.108 68.868 0.419 0.000 1.165 10 T HN 0.433 nan 8.240 nan 0.000 0.482 11 D N 2.064 122.651 120.400 0.312 0.000 2.347 11 D HA 0.238 4.879 4.640 0.001 0.000 0.235 11 D C 1.134 177.602 176.300 0.280 0.000 1.149 11 D CA -0.208 53.970 54.000 0.296 0.000 0.850 11 D CB 1.328 42.346 40.800 0.364 0.000 1.061 11 D HN 0.611 nan 8.370 nan 0.000 0.487 12 T N 0.054 114.739 114.554 0.218 0.000 3.393 12 T HA 0.031 4.382 4.350 0.001 0.000 0.248 12 T C 0.969 175.746 174.700 0.129 0.000 0.992 12 T CA -0.225 61.967 62.100 0.154 0.000 0.929 12 T CB -0.690 68.187 68.868 0.015 0.000 1.065 12 T HN 0.313 nan 8.240 nan 0.000 0.597 13 T N -1.770 112.892 114.554 0.180 0.000 3.269 13 T HA 0.271 4.622 4.350 0.001 0.000 0.269 13 T C -0.490 174.375 174.700 0.276 0.000 0.993 13 T CA -0.742 61.457 62.100 0.166 0.000 0.909 13 T CB -0.443 68.501 68.868 0.127 0.000 1.115 13 T HN 0.310 nan 8.240 nan 0.000 0.543 14 Y N 2.358 122.735 120.300 0.128 0.000 2.490 14 Y HA 0.684 5.235 4.550 0.001 0.000 0.346 14 Y C 0.086 176.091 175.900 0.175 0.000 1.023 14 Y CA -2.187 56.016 58.100 0.172 0.000 1.142 14 Y CB 0.062 38.664 38.460 0.238 0.000 1.126 14 Y HN 0.475 nan 8.280 nan 0.000 0.647 15 A N 4.140 126.958 122.820 -0.004 0.000 2.483 15 A HA 0.345 4.666 4.320 0.001 0.000 0.238 15 A C -1.589 175.723 177.584 -0.452 0.000 1.070 15 A CA -0.730 51.206 52.037 -0.169 0.000 0.770 15 A CB 0.051 19.000 19.000 -0.083 0.000 1.008 15 A HN 0.517 nan 8.150 nan 0.000 0.497 16 P HA 0.101 nan 4.420 nan 0.000 0.257 16 P C 0.322 177.235 177.300 -0.646 0.000 1.325 16 P CA 0.411 63.177 63.100 -0.557 0.000 0.850 16 P CB 0.042 31.403 31.700 -0.564 0.000 1.324 17 F N 0.066 119.880 119.950 -0.227 0.000 2.220 17 F HA 0.157 4.685 4.527 0.001 0.000 0.290 17 F C 1.435 177.228 175.800 -0.011 0.000 1.080 17 F CA 0.723 58.673 58.000 -0.082 0.000 1.318 17 F CB -0.484 38.543 39.000 0.046 0.000 1.063 17 F HN -0.116 nan 8.300 nan 0.000 0.498 18 S N -0.650 115.182 115.700 0.220 0.000 2.668 18 S HA 0.680 5.151 4.470 0.001 0.000 0.277 18 S C -0.677 174.001 174.600 0.129 0.000 1.170 18 S CA -0.330 57.973 58.200 0.172 0.000 0.994 18 S CB 1.079 64.435 63.200 0.260 0.000 1.051 18 S HN 0.053 nan 8.310 nan 0.000 0.484 19 S N 2.512 118.243 115.700 0.052 0.000 2.688 19 S HA 0.639 5.110 4.470 0.001 0.000 0.275 19 S C -1.708 172.839 174.600 -0.087 0.000 1.175 19 S CA -0.754 57.448 58.200 0.003 0.000 0.818 19 S CB 1.543 64.742 63.200 -0.002 0.000 1.157 19 S HN 0.676 nan 8.310 nan 0.000 0.482 20 K N 1.401 121.729 120.400 -0.121 0.000 2.316 20 K HA 0.469 4.790 4.320 0.001 0.000 0.251 20 K C -1.024 175.517 176.600 -0.099 0.000 0.934 20 K CA -0.717 55.461 56.287 -0.182 0.000 0.802 20 K CB 1.126 33.485 32.500 -0.236 0.000 1.171 20 K HN 0.654 nan 8.250 nan 0.000 0.426 21 D N 1.217 121.566 120.400 -0.085 0.000 2.511 21 D HA 0.198 4.839 4.640 0.001 0.000 0.276 21 D C 0.728 177.000 176.300 -0.048 0.000 1.220 21 D CA -0.483 53.486 54.000 -0.051 0.000 1.077 21 D CB 0.372 41.151 40.800 -0.034 0.000 1.126 21 D HN 0.376 nan 8.370 nan 0.000 0.583 22 A N -0.594 122.206 122.820 -0.033 0.000 2.019 22 A HA -0.142 4.179 4.320 0.001 0.000 0.219 22 A C 1.663 179.232 177.584 -0.024 0.000 1.164 22 A CA 1.037 53.057 52.037 -0.027 0.000 0.644 22 A CB -0.541 18.447 19.000 -0.020 0.000 0.805 22 A HN 0.434 nan 8.150 nan 0.000 0.449 23 K N -1.108 119.279 120.400 -0.022 0.000 2.487 23 K HA 0.147 4.468 4.320 0.001 0.000 0.192 23 K C 1.268 177.855 176.600 -0.022 0.000 1.027 23 K CA 0.780 57.059 56.287 -0.013 0.000 1.054 23 K CB -0.393 32.106 32.500 -0.001 0.000 0.824 23 K HN 0.806 nan 8.250 nan 0.000 0.510 24 G N 1.688 110.458 108.800 -0.051 0.000 2.205 24 G HA2 -0.240 3.720 3.960 0.001 0.000 0.261 24 G HA3 -0.240 3.720 3.960 0.001 0.000 0.261 24 G C -0.106 174.728 174.900 -0.109 0.000 0.980 24 G CA 0.010 45.059 45.100 -0.086 0.000 0.632 24 G HN 0.314 nan 8.290 nan 0.000 0.533 25 E N 0.058 120.232 120.200 -0.044 0.000 2.398 25 E HA 0.379 4.730 4.350 0.001 0.000 0.263 25 E C 0.157 176.717 176.600 -0.066 0.000 1.046 25 E CA -0.213 56.198 56.400 0.019 0.000 0.908 25 E CB 0.333 30.060 29.700 0.045 0.000 0.963 25 E HN 0.211 nan 8.360 nan 0.000 0.431 26 F N 1.558 121.453 119.950 -0.092 0.000 2.412 26 F HA 0.275 4.803 4.527 0.001 0.000 0.348 26 F C 0.861 176.557 175.800 -0.173 0.000 1.102 26 F CA -0.389 57.508 58.000 -0.171 0.000 1.196 26 F CB 0.276 39.055 39.000 -0.368 0.000 1.144 26 F HN 0.238 nan 8.300 nan 0.000 0.541 27 I N 0.035 120.610 120.570 0.008 0.000 2.969 27 I HA 1.048 5.219 4.170 0.001 0.000 0.307 27 I C -0.154 175.968 176.117 0.010 0.000 1.149 27 I CA -0.951 60.356 61.300 0.011 0.000 1.008 27 I CB 2.250 40.261 38.000 0.018 0.000 1.232 27 I HN 0.756 nan 8.210 nan 0.000 0.435 28 G N 1.983 110.811 108.800 0.047 0.000 2.340 28 G HA2 0.016 3.977 3.960 0.001 0.000 0.527 28 G HA3 0.016 3.977 3.960 0.001 0.000 0.527 28 G C -0.678 174.152 174.900 -0.116 0.000 1.381 28 G CA -0.312 44.763 45.100 -0.041 0.000 1.001 28 G HN 0.779 nan 8.290 nan 0.000 0.626 29 F N 0.637 120.208 119.950 -0.633 0.000 2.134 29 F HA 0.042 4.569 4.527 0.001 0.000 0.299 29 F C 2.255 178.045 175.800 -0.015 0.000 1.097 29 F CA 2.439 60.146 58.000 -0.487 0.000 1.264 29 F CB -0.119 38.543 39.000 -0.563 0.000 1.001 29 F HN 0.444 nan 8.300 nan 0.000 0.479 30 D N 0.209 120.656 120.400 0.079 0.000 2.149 30 D HA -0.175 4.466 4.640 0.001 0.000 0.198 30 D C 2.398 178.727 176.300 0.049 0.000 0.990 30 D CA 1.258 55.318 54.000 0.101 0.000 0.839 30 D CB -0.191 40.758 40.800 0.248 0.000 0.948 30 D HN 0.212 nan 8.370 nan 0.000 0.460 31 I N 1.065 121.580 120.570 -0.091 0.000 2.286 31 I HA -0.156 4.015 4.170 0.001 0.000 0.245 31 I C 1.698 177.817 176.117 0.004 0.000 1.104 31 I CA 1.056 62.189 61.300 -0.278 0.000 1.397 31 I CB -0.934 36.826 38.000 -0.400 0.000 1.072 31 I HN -0.041 nan 8.210 nan 0.000 0.417 32 D N 0.840 121.245 120.400 0.007 0.000 2.084 32 D HA -0.140 4.501 4.640 0.001 0.000 0.196 32 D C 2.285 178.608 176.300 0.038 0.000 0.985 32 D CA 0.899 54.935 54.000 0.061 0.000 0.826 32 D CB -0.229 40.646 40.800 0.126 0.000 0.978 32 D HN 0.082 nan 8.370 nan 0.000 0.456 33 L N 1.200 122.360 121.223 -0.104 0.000 2.013 33 L HA -0.110 4.231 4.340 0.001 0.000 0.212 33 L C 2.488 179.432 176.870 0.123 0.000 1.073 33 L CA 1.941 56.736 54.840 -0.074 0.000 0.753 33 L CB -1.367 40.544 42.059 -0.247 0.000 0.890 33 L HN 0.088 nan 8.230 nan 0.000 0.432 34 G N -1.340 107.609 108.800 0.248 0.000 2.446 34 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 34 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 34 G C 1.496 176.600 174.900 0.341 0.000 1.168 34 G CA 1.067 46.403 45.100 0.394 0.000 0.771 34 G HN 0.520 nan 8.290 nan 0.000 0.551 35 N N 0.053 118.981 118.700 0.379 0.000 2.188 35 N HA -0.065 4.676 4.740 0.001 0.000 0.184 35 N C 2.092 177.695 175.510 0.155 0.000 1.018 35 N CA 1.061 54.272 53.050 0.269 0.000 0.858 35 N CB -0.084 38.556 38.487 0.254 0.000 0.989 35 N HN 0.285 nan 8.380 nan 0.000 0.426 36 E N 1.200 121.482 120.200 0.138 0.000 2.051 36 E HA -0.109 4.242 4.350 0.001 0.000 0.192 36 E C 1.861 178.515 176.600 0.089 0.000 0.991 36 E CA 1.329 57.790 56.400 0.101 0.000 0.799 36 E CB -0.056 29.703 29.700 0.098 0.000 0.748 36 E HN 0.277 nan 8.360 nan 0.000 0.449 37 M N -0.479 119.193 119.600 0.119 0.000 2.080 37 M HA -0.234 4.247 4.480 0.001 0.000 0.260 37 M C 2.494 178.793 176.300 -0.002 0.000 1.068 37 M CA 1.597 56.956 55.300 0.099 0.000 1.109 37 M CB -0.508 32.233 32.600 0.236 0.000 1.342 37 M HN 0.280 nan 8.290 nan 0.000 0.405 38 c N 0.164 118.764 118.600 0.001 0.000 2.413 38 c HA -0.150 4.421 4.570 0.001 0.000 0.277 38 c C 2.701 176.759 174.090 -0.055 0.000 1.265 38 c CA 0.796 57.078 56.329 -0.079 0.000 1.752 38 c CB -1.044 41.435 42.510 -0.052 0.000 1.998 38 c HN 0.507 nan 8.230 nan 0.000 0.489 39 K N 0.686 121.084 120.400 -0.004 0.000 2.002 39 K HA -0.139 4.182 4.320 0.001 0.000 0.209 39 K C 2.392 178.984 176.600 -0.013 0.000 1.048 39 K CA 1.273 57.562 56.287 0.003 0.000 0.930 39 K CB -0.151 32.367 32.500 0.029 0.000 0.714 39 K HN 0.436 nan 8.250 nan 0.000 0.438 40 R N 0.082 120.576 120.500 -0.010 0.000 2.115 40 R HA -0.067 4.274 4.340 0.001 0.000 0.230 40 R C 2.222 178.493 176.300 -0.048 0.000 1.111 40 R CA 1.183 57.274 56.100 -0.015 0.000 0.976 40 R CB -0.438 29.864 30.300 0.002 0.000 0.870 40 R HN 0.341 nan 8.270 nan 0.000 0.445 41 M N 0.567 120.112 119.600 -0.092 0.000 2.394 41 M HA -0.081 4.399 4.480 0.001 0.000 0.264 41 M C 0.092 176.327 176.300 -0.109 0.000 1.073 41 M CA 0.970 56.186 55.300 -0.139 0.000 1.111 41 M CB -0.085 32.361 32.600 -0.256 0.000 1.401 41 M HN 0.101 nan 8.290 nan 0.000 0.448 42 Q N -0.024 119.727 119.800 -0.082 0.000 2.470 42 Q HA -0.125 4.216 4.340 0.001 0.000 0.290 42 Q C -0.949 175.007 176.000 -0.074 0.000 1.353 42 Q CA 0.220 55.986 55.803 -0.062 0.000 0.787 42 Q CB -2.224 26.486 28.738 -0.048 0.000 1.158 42 Q HN 0.532 nan 8.270 nan 0.000 0.426 43 V N -5.422 114.436 119.914 -0.093 0.000 3.126 43 V HA 0.955 5.076 4.120 0.001 0.000 0.314 43 V C -0.062 175.984 176.094 -0.080 0.000 1.138 43 V CA -0.537 61.706 62.300 -0.096 0.000 1.034 43 V CB 1.842 33.582 31.823 -0.138 0.000 1.075 43 V HN 0.169 nan 8.190 nan 0.000 0.442 44 K N -0.306 120.050 120.400 -0.073 0.000 2.183 44 K HA 0.732 5.053 4.320 0.001 0.000 0.274 44 K C -0.649 175.893 176.600 -0.096 0.000 1.009 44 K CA -0.215 56.034 56.287 -0.062 0.000 0.888 44 K CB 0.805 33.278 32.500 -0.045 0.000 1.078 44 K HN 1.036 nan 8.250 nan 0.000 0.459 45 c N 1.509 120.038 118.600 -0.117 0.000 2.493 45 c HA 0.868 5.439 4.570 0.001 0.000 0.326 45 c C 0.256 174.206 174.090 -0.233 0.000 1.200 45 c CA -0.450 55.748 56.329 -0.217 0.000 1.739 45 c CB 1.820 44.148 42.510 -0.304 0.000 2.300 45 c HN 0.869 nan 8.230 nan 0.000 0.500 46 T N 1.410 115.788 114.554 -0.293 0.000 2.886 46 T HA 0.392 4.743 4.350 0.001 0.000 0.292 46 T C -1.207 173.302 174.700 -0.320 0.000 1.012 46 T CA -0.173 61.812 62.100 -0.193 0.000 0.982 46 T CB 0.664 69.482 68.868 -0.084 0.000 1.018 46 T HN 0.636 nan 8.240 nan 0.000 0.451 47 W N 2.185 123.324 121.300 -0.269 0.000 2.351 47 W HA 0.581 5.242 4.660 0.001 0.000 0.311 47 W C -0.536 175.778 176.519 -0.343 0.000 1.168 47 W CA -0.669 56.383 57.345 -0.488 0.000 1.200 47 W CB 0.968 29.763 29.460 -1.109 0.000 1.221 47 W HN 0.266 nan 8.180 nan 0.000 0.519 48 V N 4.185 124.145 119.914 0.077 0.000 2.376 48 V HA 0.511 4.632 4.120 0.001 0.000 0.287 48 V C 0.322 176.587 176.094 0.284 0.000 1.015 48 V CA -1.297 61.102 62.300 0.165 0.000 0.834 48 V CB 0.614 32.485 31.823 0.081 0.000 1.001 48 V HN 0.650 nan 8.190 nan 0.000 0.428 49 A N 3.961 127.043 122.820 0.438 0.000 2.477 49 A HA 0.683 5.004 4.320 0.001 0.000 0.246 49 A C 0.369 178.085 177.584 0.220 0.000 1.078 49 A CA 0.343 52.612 52.037 0.387 0.000 0.770 49 A CB 0.604 19.787 19.000 0.304 0.000 1.011 49 A HN 0.992 nan 8.150 nan 0.000 0.494 50 S N 1.295 117.111 115.700 0.193 0.000 2.570 50 S HA 0.441 4.912 4.470 0.001 0.000 0.270 50 S C -1.462 173.220 174.600 0.137 0.000 1.149 50 S CA -0.872 57.407 58.200 0.131 0.000 0.837 50 S CB 1.107 64.362 63.200 0.093 0.000 1.124 50 S HN 0.675 nan 8.310 nan 0.000 0.465 51 D N 2.140 122.607 120.400 0.112 0.000 2.382 51 D HA 0.185 4.826 4.640 0.001 0.000 0.245 51 D C 0.899 177.288 176.300 0.149 0.000 1.120 51 D CA -0.067 54.014 54.000 0.135 0.000 0.890 51 D CB 0.380 41.242 40.800 0.104 0.000 1.201 51 D HN 0.503 nan 8.370 nan 0.000 0.433 52 F N 1.708 121.690 119.950 0.054 0.000 2.120 52 F HA -0.233 4.295 4.527 0.001 0.000 0.300 52 F C 1.722 177.542 175.800 0.034 0.000 1.095 52 F CA 1.526 59.553 58.000 0.047 0.000 1.249 52 F CB 0.275 39.294 39.000 0.032 0.000 0.995 52 F HN 0.265 nan 8.300 nan 0.000 0.480 53 D N -0.066 120.457 120.400 0.205 0.000 2.310 53 D HA -0.059 4.582 4.640 0.001 0.000 0.212 53 D C 2.035 178.335 176.300 0.001 0.000 0.965 53 D CA 1.080 55.141 54.000 0.101 0.000 0.879 53 D CB -0.277 40.595 40.800 0.120 0.000 0.921 53 D HN 0.397 nan 8.370 nan 0.000 0.510 54 A N -0.028 122.787 122.820 -0.010 0.000 2.238 54 A HA 0.125 4.446 4.320 0.001 0.000 0.210 54 A C 2.169 179.711 177.584 -0.069 0.000 1.179 54 A CA -0.076 51.946 52.037 -0.024 0.000 0.827 54 A CB -0.171 18.832 19.000 0.006 0.000 0.856 54 A HN 0.120 nan 8.150 nan 0.000 0.488 55 L N -0.463 120.675 121.223 -0.142 0.000 2.005 55 L HA -0.148 4.193 4.340 0.001 0.000 0.207 55 L C 2.371 179.141 176.870 -0.167 0.000 1.072 55 L CA 1.439 56.173 54.840 -0.176 0.000 0.744 55 L CB -0.485 41.382 42.059 -0.320 0.000 0.895 55 L HN 0.358 nan 8.230 nan 0.000 0.433 56 I N -0.487 119.970 120.570 -0.189 0.000 2.226 56 I HA -0.191 3.980 4.170 0.001 0.000 0.245 56 I C -0.344 175.712 176.117 -0.100 0.000 1.100 56 I CA 1.190 62.401 61.300 -0.147 0.000 1.374 56 I CB -1.381 36.539 38.000 -0.133 0.000 1.057 56 I HN 0.183 nan 8.210 nan 0.000 0.413 57 P HA -0.154 nan 4.420 nan 0.000 0.215 57 P C 1.795 179.065 177.300 -0.051 0.000 1.157 57 P CA 1.628 64.697 63.100 -0.052 0.000 0.874 57 P CB 0.046 31.724 31.700 -0.036 0.000 0.790 58 S N -0.953 114.715 115.700 -0.054 0.000 2.399 58 S HA -0.128 4.343 4.470 0.001 0.000 0.231 58 S C 1.761 176.327 174.600 -0.057 0.000 1.022 58 S CA 0.817 58.990 58.200 -0.045 0.000 0.983 58 S CB -1.034 62.144 63.200 -0.038 0.000 0.803 58 S HN 0.044 nan 8.310 nan 0.000 0.480 59 L N 2.076 123.252 121.223 -0.078 0.000 2.027 59 L HA -0.010 4.331 4.340 0.001 0.000 0.206 59 L C 1.995 178.820 176.870 -0.076 0.000 1.074 59 L CA 1.813 56.600 54.840 -0.089 0.000 0.745 59 L CB -0.483 41.501 42.059 -0.124 0.000 0.898 59 L HN 0.077 nan 8.230 nan 0.000 0.433 60 K N -0.517 119.838 120.400 -0.074 0.000 2.147 60 K HA -0.059 4.262 4.320 0.001 0.000 0.205 60 K C 1.844 178.416 176.600 -0.047 0.000 1.049 60 K CA 1.235 57.484 56.287 -0.062 0.000 0.936 60 K CB -0.302 32.163 32.500 -0.059 0.000 0.722 60 K HN 0.459 nan 8.250 nan 0.000 0.446 61 A N 1.142 123.937 122.820 -0.042 0.000 2.208 61 A HA -0.046 4.275 4.320 0.001 0.000 0.209 61 A C 0.325 177.890 177.584 -0.031 0.000 1.161 61 A CA 0.475 52.492 52.037 -0.032 0.000 0.782 61 A CB -0.133 18.851 19.000 -0.027 0.000 0.816 61 A HN 0.317 nan 8.150 nan 0.000 0.477 62 K N -1.544 118.833 120.400 -0.037 0.000 3.291 62 K HA -0.212 4.109 4.320 0.001 0.000 0.290 62 K C 0.611 177.192 176.600 -0.031 0.000 1.235 62 K CA 1.157 57.422 56.287 -0.036 0.000 0.848 62 K CB -1.578 30.904 32.500 -0.031 0.000 1.295 62 K HN 0.594 nan 8.250 nan 0.000 0.497 63 K N 0.504 120.886 120.400 -0.030 0.000 2.155 63 K HA 0.012 4.333 4.320 0.001 0.000 0.203 63 K C 1.416 177.999 176.600 -0.028 0.000 1.052 63 K CA 1.437 57.710 56.287 -0.023 0.000 0.948 63 K CB -0.060 32.429 32.500 -0.017 0.000 0.728 63 K HN 0.490 nan 8.250 nan 0.000 0.448 64 I N -3.245 117.301 120.570 -0.040 0.000 3.108 64 I HA 0.287 4.457 4.170 0.001 0.000 0.312 64 I C -0.457 175.623 176.117 -0.061 0.000 1.095 64 I CA -0.906 60.363 61.300 -0.052 0.000 1.000 64 I CB 2.079 40.046 38.000 -0.055 0.000 1.229 64 I HN -0.245 nan 8.210 nan 0.000 0.454 65 D N 1.702 122.063 120.400 -0.066 0.000 2.423 65 D HA 0.392 5.033 4.640 0.001 0.000 0.208 65 D C 0.381 176.643 176.300 -0.062 0.000 1.068 65 D CA 0.524 54.492 54.000 -0.054 0.000 0.860 65 D CB 1.447 42.226 40.800 -0.035 0.000 0.992 65 D HN 0.678 nan 8.370 nan 0.000 0.504 66 A N 0.373 123.134 122.820 -0.098 0.000 2.612 66 A HA 0.649 4.970 4.320 0.001 0.000 0.293 66 A C -1.585 175.904 177.584 -0.158 0.000 1.075 66 A CA -0.606 51.340 52.037 -0.153 0.000 0.680 66 A CB 1.248 20.141 19.000 -0.179 0.000 1.279 66 A HN 0.003 nan 8.150 nan 0.000 0.411 67 I N 1.448 121.913 120.570 -0.176 0.000 2.389 67 I HA 0.444 4.615 4.170 0.001 0.000 0.288 67 I C -1.037 175.036 176.117 -0.073 0.000 0.999 67 I CA -0.198 61.035 61.300 -0.112 0.000 1.129 67 I CB 1.543 39.460 38.000 -0.139 0.000 1.288 67 I HN 0.461 nan 8.210 nan 0.000 0.444 68 I N 5.280 125.877 120.570 0.046 0.000 2.495 68 I HA 0.237 4.407 4.170 0.001 0.000 0.277 68 I C 0.089 176.349 176.117 0.239 0.000 1.045 68 I CA 0.082 61.456 61.300 0.123 0.000 1.135 68 I CB 1.536 39.652 38.000 0.194 0.000 1.241 68 I HN 0.483 nan 8.210 nan 0.000 0.469 69 S N 3.087 118.915 115.700 0.214 0.000 2.612 69 S HA 0.142 4.613 4.470 0.001 0.000 0.203 69 S C 0.331 175.139 174.600 0.347 0.000 0.965 69 S CA -0.287 58.101 58.200 0.313 0.000 1.157 69 S CB -0.002 63.382 63.200 0.307 0.000 1.526 69 S HN 0.619 nan 8.310 nan 0.000 0.423 70 S N 0.798 116.632 115.700 0.224 0.000 3.614 70 S HA -0.206 4.264 4.470 0.001 0.000 0.360 70 S C -0.219 174.453 174.600 0.119 0.000 1.023 70 S CA 0.641 58.904 58.200 0.105 0.000 1.114 70 S CB -1.538 61.736 63.200 0.124 0.000 0.907 70 S HN 0.781 nan 8.310 nan 0.000 0.470 71 L N 2.858 124.168 121.223 0.146 0.000 2.315 71 L HA 0.462 4.802 4.340 0.001 0.000 0.283 71 L C 0.602 177.519 176.870 0.077 0.000 1.089 71 L CA 0.164 55.144 54.840 0.234 0.000 0.833 71 L CB 0.742 42.947 42.059 0.243 0.000 1.170 71 L HN 0.350 nan 8.230 nan 0.000 0.442 72 S N 4.708 120.425 115.700 0.029 0.000 2.584 72 S HA 0.492 4.963 4.470 0.001 0.000 0.273 72 S C 0.210 174.627 174.600 -0.306 0.000 1.311 72 S CA -0.770 57.346 58.200 -0.139 0.000 1.034 72 S CB 0.740 63.900 63.200 -0.067 0.000 0.939 72 S HN 0.532 nan 8.310 nan 0.000 0.513 73 I N 3.544 123.761 120.570 -0.588 0.000 2.357 73 I HA 0.128 4.298 4.170 0.001 0.000 0.300 73 I C 1.001 176.869 176.117 -0.415 0.000 1.159 73 I CA -0.092 60.627 61.300 -0.969 0.000 1.339 73 I CB -0.727 36.701 38.000 -0.953 0.000 1.458 73 I HN 0.804 nan 8.210 nan 0.000 0.577 74 T N -0.468 113.951 114.554 -0.225 0.000 2.952 74 T HA 0.199 4.550 4.350 0.001 0.000 0.286 74 T C 0.862 175.537 174.700 -0.043 0.000 1.024 74 T CA -0.818 61.221 62.100 -0.101 0.000 1.029 74 T CB 2.299 71.143 68.868 -0.040 0.000 1.094 74 T HN 0.438 nan 8.240 nan 0.000 0.515 75 D N -0.116 120.252 120.400 -0.053 0.000 2.117 75 D HA -0.133 4.508 4.640 0.001 0.000 0.197 75 D C 1.807 178.110 176.300 0.004 0.000 0.987 75 D CA 0.911 54.894 54.000 -0.028 0.000 0.829 75 D CB 0.129 40.894 40.800 -0.059 0.000 0.961 75 D HN 0.459 nan 8.370 nan 0.000 0.460 76 K N 1.132 121.531 120.400 -0.001 0.000 2.097 76 K HA -0.112 4.209 4.320 0.001 0.000 0.206 76 K C 2.123 178.751 176.600 0.048 0.000 1.049 76 K CA 0.788 57.082 56.287 0.013 0.000 0.933 76 K CB -0.042 32.459 32.500 0.002 0.000 0.717 76 K HN 0.155 nan 8.250 nan 0.000 0.442 77 R N 0.062 120.623 120.500 0.101 0.000 2.153 77 R HA -0.001 4.339 4.340 0.001 0.000 0.218 77 R C 2.368 178.768 176.300 0.167 0.000 1.072 77 R CA 0.729 56.920 56.100 0.152 0.000 0.990 77 R CB -0.025 30.460 30.300 0.307 0.000 0.889 77 R HN 0.310 nan 8.270 nan 0.000 0.452 78 Q N 0.308 120.236 119.800 0.213 0.000 2.226 78 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 78 Q C 1.812 177.847 176.000 0.060 0.000 0.975 78 Q CA 1.081 56.986 55.803 0.171 0.000 0.866 78 Q CB 0.060 28.883 28.738 0.142 0.000 0.915 78 Q HN 0.213 nan 8.270 nan 0.000 0.440 79 Q N 0.669 120.491 119.800 0.037 0.000 2.135 79 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 79 Q C 1.424 177.420 176.000 -0.007 0.000 0.981 79 Q CA 1.415 57.223 55.803 0.009 0.000 0.856 79 Q CB 0.126 28.867 28.738 0.004 0.000 0.902 79 Q HN 0.440 nan 8.270 nan 0.000 0.425 80 E N -0.714 119.477 120.200 -0.014 0.000 2.162 80 E HA 0.167 4.517 4.350 0.001 0.000 0.193 80 E C 0.724 177.274 176.600 -0.084 0.000 0.953 80 E CA 0.474 56.848 56.400 -0.044 0.000 0.849 80 E CB 0.540 30.213 29.700 -0.046 0.000 0.810 80 E HN 0.380 nan 8.360 nan 0.000 0.470 81 I N -2.747 117.745 120.570 -0.130 0.000 3.239 81 I HA 0.722 4.892 4.170 0.001 0.000 0.314 81 I C -0.899 175.059 176.117 -0.266 0.000 1.126 81 I CA -1.446 59.713 61.300 -0.236 0.000 0.973 81 I CB 1.934 39.700 38.000 -0.389 0.000 1.252 81 I HN -0.233 nan 8.210 nan 0.000 0.463 82 A N 1.572 124.205 122.820 -0.313 0.000 2.299 82 A HA 0.881 5.201 4.320 0.001 0.000 0.332 82 A C -1.393 175.925 177.584 -0.443 0.000 1.131 82 A CA -0.395 51.508 52.037 -0.222 0.000 0.844 82 A CB 0.868 19.801 19.000 -0.111 0.000 1.251 82 A HN 0.586 nan 8.150 nan 0.000 0.486 83 F N -0.047 119.869 119.950 -0.057 0.000 2.576 83 F HA 0.481 5.008 4.527 0.001 0.000 0.313 83 F C 1.059 176.821 175.800 -0.063 0.000 1.078 83 F CA -0.126 57.827 58.000 -0.077 0.000 0.921 83 F CB 2.250 41.205 39.000 -0.075 0.000 1.232 83 F HN 0.740 nan 8.300 nan 0.000 0.459 84 S N 0.140 115.915 115.700 0.125 0.000 2.633 84 S HA 0.206 4.677 4.470 0.001 0.000 0.257 84 S C -0.299 174.352 174.600 0.085 0.000 1.265 84 S CA -0.966 57.280 58.200 0.077 0.000 0.980 84 S CB 0.389 63.598 63.200 0.015 0.000 1.017 84 S HN 0.508 nan 8.310 nan 0.000 0.577 85 D N 0.875 121.318 120.400 0.072 0.000 2.378 85 D HA 0.099 4.739 4.640 0.001 0.000 0.238 85 D C 0.259 176.577 176.300 0.029 0.000 1.180 85 D CA 0.088 54.120 54.000 0.054 0.000 0.895 85 D CB 0.307 41.152 40.800 0.076 0.000 1.192 85 D HN 0.556 nan 8.370 nan 0.000 0.438 86 K N 1.050 121.444 120.400 -0.010 0.000 2.511 86 K HA -0.090 4.231 4.320 0.001 0.000 0.280 86 K C 0.580 177.195 176.600 0.024 0.000 1.008 86 K CA -0.350 55.889 56.287 -0.080 0.000 1.050 86 K CB 0.399 32.802 32.500 -0.162 0.000 0.889 86 K HN 0.160 nan 8.250 nan 0.000 0.484 87 L N 4.856 126.039 121.223 -0.067 0.000 2.253 87 L HA 0.103 4.444 4.340 0.001 0.000 0.205 87 L C -0.045 177.022 176.870 0.328 0.000 1.078 87 L CA 0.921 55.823 54.840 0.104 0.000 0.805 87 L CB -0.701 41.302 42.059 -0.093 0.000 0.963 87 L HN 0.782 nan 8.230 nan 0.000 0.459 88 Y N -4.536 115.825 120.300 0.102 0.000 2.774 88 Y HA 0.684 5.235 4.550 0.001 0.000 0.346 88 Y C -0.561 175.264 175.900 -0.125 0.000 1.222 88 Y CA -1.894 56.234 58.100 0.047 0.000 1.088 88 Y CB 0.045 38.642 38.460 0.227 0.000 1.354 88 Y HN -0.208 nan 8.280 nan 0.000 0.455 89 A N 0.693 123.546 122.820 0.054 0.000 2.286 89 A HA 0.814 5.135 4.320 0.001 0.000 0.286 89 A C 0.037 177.675 177.584 0.090 0.000 1.097 89 A CA -0.268 51.754 52.037 -0.025 0.000 0.821 89 A CB 0.263 19.235 19.000 -0.047 0.000 1.076 89 A HN 1.735 nan 8.150 nan 0.000 0.490 90 A N 1.963 124.791 122.820 0.014 0.000 3.253 90 A HA 0.492 4.813 4.320 0.001 0.000 0.290 90 A C -0.565 176.993 177.584 -0.043 0.000 0.950 90 A CA -0.570 51.488 52.037 0.035 0.000 0.986 90 A CB -0.086 18.925 19.000 0.020 0.000 1.104 90 A HN 0.735 nan 8.150 nan 0.000 0.481 91 D N 0.371 120.706 120.400 -0.108 0.000 2.432 91 D HA 0.531 5.172 4.640 0.001 0.000 0.258 91 D C 0.271 176.306 176.300 -0.441 0.000 1.146 91 D CA -0.013 53.807 54.000 -0.300 0.000 1.015 91 D CB 1.468 42.139 40.800 -0.214 0.000 1.107 91 D HN 0.241 nan 8.370 nan 0.000 0.529 92 S N -0.424 114.820 115.700 -0.761 0.000 2.722 92 S HA 0.718 5.189 4.470 0.001 0.000 0.292 92 S C -0.008 174.351 174.600 -0.402 0.000 1.135 92 S CA -0.685 57.142 58.200 -0.621 0.000 1.003 92 S CB 1.970 64.622 63.200 -0.913 0.000 1.067 92 S HN 0.376 nan 8.310 nan 0.000 0.546 93 R N 0.172 120.530 120.500 -0.237 0.000 2.664 93 R HA 0.367 4.707 4.340 0.001 0.000 0.260 93 R C -1.920 174.402 176.300 0.038 0.000 1.062 93 R CA -0.532 55.465 56.100 -0.173 0.000 0.902 93 R CB 0.741 30.759 30.300 -0.470 0.000 1.258 93 R HN 0.566 nan 8.270 nan 0.000 0.465 94 L N 4.038 125.328 121.223 0.111 0.000 2.397 94 L HA 0.388 4.728 4.340 0.001 0.000 0.271 94 L C -0.287 176.744 176.870 0.269 0.000 1.148 94 L CA -0.364 54.584 54.840 0.181 0.000 0.825 94 L CB 0.827 42.972 42.059 0.143 0.000 1.117 94 L HN 0.460 nan 8.230 nan 0.000 0.456 95 I N 2.384 123.098 120.570 0.240 0.000 2.441 95 I HA 0.714 4.885 4.170 0.001 0.000 0.295 95 I C 0.069 176.312 176.117 0.210 0.000 0.994 95 I CA 0.151 61.597 61.300 0.244 0.000 1.144 95 I CB 1.879 40.004 38.000 0.207 0.000 1.314 95 I HN 0.695 nan 8.210 nan 0.000 0.445 96 A N 3.687 126.653 122.820 0.243 0.000 2.567 96 A HA 0.932 5.253 4.320 0.001 0.000 0.289 96 A C -0.886 176.884 177.584 0.310 0.000 1.177 96 A CA -0.658 51.534 52.037 0.258 0.000 0.694 96 A CB 0.698 19.782 19.000 0.140 0.000 1.292 96 A HN 0.831 nan 8.150 nan 0.000 0.425 97 A N 0.608 123.534 122.820 0.176 0.000 2.540 97 A HA 0.398 4.719 4.320 0.001 0.000 0.239 97 A C 0.406 177.888 177.584 -0.169 0.000 1.061 97 A CA 0.299 52.201 52.037 -0.224 0.000 0.758 97 A CB -0.434 18.477 19.000 -0.147 0.000 0.991 97 A HN 0.669 nan 8.150 nan 0.000 0.502 98 K N 0.881 121.120 120.400 -0.268 0.000 2.504 98 K HA 0.175 4.495 4.320 0.001 0.000 0.278 98 K C 1.318 177.856 176.600 -0.103 0.000 1.025 98 K CA 1.461 57.656 56.287 -0.154 0.000 1.093 98 K CB -0.041 32.356 32.500 -0.172 0.000 0.873 98 K HN 1.525 nan 8.250 nan 0.000 0.483 99 G N 1.823 110.589 108.800 -0.057 0.000 2.176 99 G HA2 -0.292 3.669 3.960 0.001 0.000 0.253 99 G HA3 -0.292 3.669 3.960 0.001 0.000 0.253 99 G C 0.206 175.091 174.900 -0.024 0.000 0.979 99 G CA 0.319 45.396 45.100 -0.038 0.000 0.641 99 G HN 0.610 nan 8.290 nan 0.000 0.530 100 S N 1.421 117.111 115.700 -0.017 0.000 2.549 100 S HA 0.425 4.896 4.470 0.001 0.000 0.286 100 S C 0.188 174.789 174.600 0.002 0.000 1.314 100 S CA -0.016 58.183 58.200 -0.002 0.000 1.062 100 S CB 1.010 64.221 63.200 0.018 0.000 0.865 100 S HN 0.341 nan 8.310 nan 0.000 0.498 101 P HA 0.164 nan 4.420 nan 0.000 0.249 101 P C 0.247 177.542 177.300 -0.008 0.000 1.229 101 P CA 0.012 63.109 63.100 -0.004 0.000 0.788 101 P CB 0.012 31.706 31.700 -0.008 0.000 1.072 102 I N 0.927 121.492 120.570 -0.008 0.000 2.752 102 I HA -0.034 4.137 4.170 0.001 0.000 0.287 102 I C 0.748 176.856 176.117 -0.015 0.000 1.188 102 I CA 0.741 62.027 61.300 -0.024 0.000 1.427 102 I CB 0.372 38.361 38.000 -0.018 0.000 1.365 102 I HN 0.010 nan 8.210 nan 0.000 0.585 103 Q N 7.618 127.394 119.800 -0.040 0.000 2.451 103 Q HA 0.380 4.721 4.340 0.001 0.000 0.281 103 Q C -2.267 173.707 176.000 -0.045 0.000 1.099 103 Q CA -1.670 54.122 55.803 -0.018 0.000 0.806 103 Q CB 2.041 30.773 28.738 -0.009 0.000 1.419 103 Q HN 0.320 nan 8.270 nan 0.000 0.427 104 P HA 0.028 nan 4.420 nan 0.000 0.228 104 P C -0.437 176.945 177.300 0.138 0.000 1.748 104 P CA 0.205 63.361 63.100 0.094 0.000 0.909 104 P CB -0.444 31.426 31.700 0.283 0.000 1.882 105 T N -3.142 111.397 114.554 -0.026 0.000 2.924 105 T HA 0.325 4.676 4.350 0.001 0.000 0.291 105 T C 0.763 175.397 174.700 -0.110 0.000 1.045 105 T CA -0.832 61.281 62.100 0.021 0.000 1.015 105 T CB 1.548 70.425 68.868 0.015 0.000 1.103 105 T HN -0.132 nan 8.240 nan 0.000 0.496 106 L N 0.762 121.969 121.223 -0.028 0.000 2.217 106 L HA 0.143 4.484 4.340 0.001 0.000 0.211 106 L C 2.257 179.072 176.870 -0.092 0.000 1.107 106 L CA 1.732 56.525 54.840 -0.078 0.000 0.783 106 L CB -0.945 41.138 42.059 0.039 0.000 0.919 106 L HN 0.813 nan 8.230 nan 0.000 0.442 107 E N -1.263 118.904 120.200 -0.055 0.000 2.051 107 E HA -0.187 4.164 4.350 0.001 0.000 0.192 107 E C 2.368 178.924 176.600 -0.073 0.000 0.991 107 E CA 1.455 57.827 56.400 -0.047 0.000 0.799 107 E CB -0.516 29.170 29.700 -0.023 0.000 0.748 107 E HN 0.394 nan 8.360 nan 0.000 0.449 108 S N -0.423 115.222 115.700 -0.092 0.000 2.387 108 S HA 0.025 4.496 4.470 0.001 0.000 0.226 108 S C 1.658 176.164 174.600 -0.156 0.000 1.026 108 S CA 0.542 58.679 58.200 -0.105 0.000 0.972 108 S CB -0.041 63.103 63.200 -0.094 0.000 0.814 108 S HN 0.151 nan 8.310 nan 0.000 0.477 109 L N 0.566 121.645 121.223 -0.240 0.000 2.509 109 L HA 0.220 4.560 4.340 0.001 0.000 0.222 109 L C 0.632 177.363 176.870 -0.231 0.000 1.123 109 L CA 0.279 54.936 54.840 -0.306 0.000 0.856 109 L CB -0.094 41.622 42.059 -0.571 0.000 0.985 109 L HN 0.044 nan 8.230 nan 0.000 0.456 110 K N 0.588 120.888 120.400 -0.167 0.000 2.402 110 K HA 0.256 4.576 4.320 0.001 0.000 0.285 110 K C 0.884 177.411 176.600 -0.121 0.000 1.054 110 K CA 0.747 56.960 56.287 -0.123 0.000 1.001 110 K CB 0.537 32.989 32.500 -0.080 0.000 0.946 110 K HN 0.220 nan 8.250 nan 0.000 0.473 111 G N 2.579 111.294 108.800 -0.143 0.000 2.316 111 G HA2 -0.183 3.778 3.960 0.001 0.000 0.203 111 G HA3 -0.183 3.778 3.960 0.001 0.000 0.203 111 G C -0.024 174.687 174.900 -0.314 0.000 0.999 111 G CA -0.523 44.480 45.100 -0.162 0.000 0.649 111 G HN 0.418 nan 8.290 nan 0.000 0.489 112 K N 0.687 120.899 120.400 -0.313 0.000 2.117 112 K HA 0.599 4.919 4.320 0.001 0.000 0.240 112 K C -0.584 175.683 176.600 -0.555 0.000 1.031 112 K CA -0.236 55.819 56.287 -0.387 0.000 0.909 112 K CB 0.467 32.838 32.500 -0.215 0.000 1.097 112 K HN 0.536 nan 8.250 nan 0.000 0.492 113 H N -0.841 118.234 119.070 0.009 0.000 2.646 113 H HA 0.362 4.919 4.556 0.001 0.000 0.328 113 H C -0.903 174.455 175.328 0.049 0.000 0.998 113 H CA -0.749 55.322 56.048 0.039 0.000 1.225 113 H CB 1.373 31.167 29.762 0.052 0.000 1.457 113 H HN 0.036 nan 8.280 nan 0.000 0.505 114 V N 2.790 122.789 119.914 0.142 0.000 2.448 114 V HA 0.586 4.707 4.120 0.001 0.000 0.295 114 V C 0.739 176.944 176.094 0.185 0.000 1.025 114 V CA -0.815 61.567 62.300 0.136 0.000 0.859 114 V CB 1.783 33.692 31.823 0.143 0.000 0.988 114 V HN 0.948 nan 8.190 nan 0.000 0.431 115 G N 2.417 111.300 108.800 0.138 0.000 2.389 115 G HA2 0.635 4.596 3.960 0.001 0.000 0.328 115 G HA3 0.635 4.596 3.960 0.001 0.000 0.328 115 G C -1.295 173.664 174.900 0.097 0.000 1.133 115 G CA -0.532 44.656 45.100 0.147 0.000 0.891 115 G HN 0.618 nan 8.290 nan 0.000 0.485 116 V N 2.087 122.100 119.914 0.165 0.000 2.971 116 V HA 0.492 4.613 4.120 0.001 0.000 0.309 116 V C -0.801 175.363 176.094 0.116 0.000 1.130 116 V CA -0.916 61.451 62.300 0.112 0.000 0.964 116 V CB 2.204 34.113 31.823 0.143 0.000 1.029 116 V HN 0.781 nan 8.190 nan 0.000 0.427 117 L N 4.179 125.428 121.223 0.044 0.000 2.367 117 L HA 0.368 4.709 4.340 0.001 0.000 0.275 117 L C 0.399 177.304 176.870 0.058 0.000 1.129 117 L CA 0.788 55.652 54.840 0.039 0.000 0.839 117 L CB 1.034 43.085 42.059 -0.013 0.000 1.133 117 L HN 0.802 nan 8.230 nan 0.000 0.453 118 Q N 3.684 123.519 119.800 0.060 0.000 2.332 118 Q HA 0.328 4.669 4.340 0.001 0.000 0.263 118 Q C 0.982 176.999 176.000 0.029 0.000 0.979 118 Q CA 0.814 56.641 55.803 0.041 0.000 0.885 118 Q CB 0.530 29.284 28.738 0.027 0.000 1.218 118 Q HN 1.024 nan 8.270 nan 0.000 0.405 119 G N 2.251 111.068 108.800 0.028 0.000 2.162 119 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 119 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 119 G C 0.091 175.010 174.900 0.032 0.000 0.976 119 G CA 0.523 45.638 45.100 0.025 0.000 0.655 119 G HN 0.830 nan 8.290 nan 0.000 0.533 120 S N -1.014 114.711 115.700 0.041 0.000 2.707 120 S HA 0.659 5.130 4.470 0.001 0.000 0.276 120 S C 1.812 176.462 174.600 0.084 0.000 1.179 120 S CA 0.912 59.144 58.200 0.053 0.000 0.992 120 S CB 1.295 64.522 63.200 0.046 0.000 1.030 120 S HN 1.180 nan 8.310 nan 0.000 0.554 121 T N -0.902 113.725 114.554 0.123 0.000 2.788 121 T HA -0.157 4.194 4.350 0.001 0.000 0.268 121 T C 1.625 176.464 174.700 0.231 0.000 1.044 121 T CA 1.530 63.735 62.100 0.176 0.000 1.139 121 T CB -0.759 68.259 68.868 0.249 0.000 0.867 121 T HN 0.601 nan 8.240 nan 0.000 0.454 122 Q N 1.165 121.126 119.800 0.268 0.000 2.135 122 Q HA -0.070 4.271 4.340 0.001 0.000 0.204 122 Q C 2.312 178.383 176.000 0.119 0.000 0.981 122 Q CA 1.880 57.821 55.803 0.231 0.000 0.856 122 Q CB -0.329 28.482 28.738 0.121 0.000 0.902 122 Q HN 0.810 nan 8.270 nan 0.000 0.425 123 E N -0.318 119.928 120.200 0.076 0.000 2.072 123 E HA -0.145 4.206 4.350 0.001 0.000 0.190 123 E C 1.837 178.427 176.600 -0.016 0.000 0.982 123 E CA 0.807 57.231 56.400 0.041 0.000 0.803 123 E CB -0.092 29.636 29.700 0.046 0.000 0.755 123 E HN 0.341 nan 8.360 nan 0.000 0.453 124 A N 0.668 123.484 122.820 -0.007 0.000 1.883 124 A HA -0.232 4.089 4.320 0.001 0.000 0.217 124 A C 2.081 179.473 177.584 -0.321 0.000 1.186 124 A CA 1.659 53.673 52.037 -0.038 0.000 0.624 124 A CB -1.071 17.999 19.000 0.117 0.000 0.822 124 A HN 0.599 nan 8.150 nan 0.000 0.444 125 Y N 0.480 120.349 120.300 -0.717 0.000 2.145 125 Y HA -0.090 4.461 4.550 0.001 0.000 0.286 125 Y C 2.656 178.081 175.900 -0.792 0.000 1.145 125 Y CA 1.583 58.941 58.100 -1.237 0.000 1.148 125 Y CB -0.517 37.395 38.460 -0.912 0.000 0.981 125 Y HN 0.298 nan 8.280 nan 0.000 0.507 126 A N 0.333 122.890 122.820 -0.439 0.000 1.930 126 A HA -0.180 4.141 4.320 0.001 0.000 0.217 126 A C 2.008 179.452 177.584 -0.233 0.000 1.175 126 A CA 1.783 53.588 52.037 -0.387 0.000 0.627 126 A CB -0.723 18.288 19.000 0.019 0.000 0.815 126 A HN 0.573 nan 8.150 nan 0.000 0.443 127 N N 0.611 119.203 118.700 -0.181 0.000 2.080 127 N HA -0.107 4.634 4.740 0.001 0.000 0.189 127 N C 1.152 176.576 175.510 -0.142 0.000 1.036 127 N CA 1.631 54.623 53.050 -0.097 0.000 0.846 127 N CB -0.409 38.044 38.487 -0.056 0.000 1.015 127 N HN 0.438 nan 8.380 nan 0.000 0.423 128 D N 0.226 120.486 120.400 -0.233 0.000 2.123 128 D HA -0.044 4.597 4.640 0.001 0.000 0.200 128 D C 1.308 177.452 176.300 -0.261 0.000 0.976 128 D CA 0.997 54.880 54.000 -0.196 0.000 0.831 128 D CB -0.461 40.259 40.800 -0.133 0.000 0.974 128 D HN 0.278 nan 8.370 nan 0.000 0.469 129 N N -0.878 117.504 118.700 -0.530 0.000 2.376 129 N HA -0.037 4.704 4.740 0.001 0.000 0.177 129 N C 1.053 176.474 175.510 -0.149 0.000 1.024 129 N CA 0.562 53.310 53.050 -0.502 0.000 0.893 129 N CB 0.185 38.026 38.487 -1.076 0.000 0.980 129 N HN 0.239 nan 8.380 nan 0.000 0.439 130 W N -0.011 121.176 121.300 -0.188 0.000 3.772 130 W HA 0.390 5.051 4.660 0.001 0.000 0.224 130 W C 2.117 178.598 176.519 -0.064 0.000 1.009 130 W CA -0.443 56.843 57.345 -0.098 0.000 1.889 130 W CB -0.904 28.519 29.460 -0.062 0.000 0.909 130 W HN -0.089 nan 8.180 nan 0.000 0.794 131 R N 1.085 121.683 120.500 0.163 0.000 2.096 131 R HA -0.146 4.194 4.340 0.001 0.000 0.235 131 R C 1.989 178.320 176.300 0.053 0.000 1.127 131 R CA 2.605 58.762 56.100 0.096 0.000 0.968 131 R CB -0.473 29.868 30.300 0.069 0.000 0.861 131 R HN 0.152 nan 8.270 nan 0.000 0.440 132 T N -0.946 113.624 114.554 0.027 0.000 2.929 132 T HA -0.036 4.315 4.350 0.001 0.000 0.271 132 T C 1.241 175.956 174.700 0.024 0.000 1.085 132 T CA 0.862 62.971 62.100 0.015 0.000 1.125 132 T CB 0.009 68.874 68.868 -0.005 0.000 0.874 132 T HN 0.094 nan 8.240 nan 0.000 0.494 133 K N 0.977 121.404 120.400 0.044 0.000 2.410 133 K HA 0.378 4.698 4.320 0.001 0.000 0.200 133 K C 1.466 178.086 176.600 0.034 0.000 1.023 133 K CA 0.453 56.765 56.287 0.042 0.000 1.149 133 K CB 0.242 32.779 32.500 0.062 0.000 0.859 133 K HN 0.569 nan 8.250 nan 0.000 0.514 134 G N 0.805 109.625 108.800 0.034 0.000 2.157 134 G HA2 -0.237 3.724 3.960 0.001 0.000 0.239 134 G HA3 -0.237 3.724 3.960 0.001 0.000 0.239 134 G C 0.164 175.070 174.900 0.010 0.000 0.982 134 G CA 0.028 45.139 45.100 0.020 0.000 0.650 134 G HN 0.125 nan 8.290 nan 0.000 0.527 135 V N 0.879 120.808 119.914 0.025 0.000 2.686 135 V HA 0.416 4.537 4.120 0.001 0.000 0.295 135 V C 0.604 176.718 176.094 0.033 0.000 1.055 135 V CA 0.202 62.498 62.300 -0.007 0.000 1.050 135 V CB 1.687 33.504 31.823 -0.009 0.000 0.984 135 V HN 0.380 nan 8.190 nan 0.000 0.482 136 D N 3.838 124.247 120.400 0.014 0.000 2.393 136 D HA 0.304 4.945 4.640 0.001 0.000 0.232 136 D C -0.539 175.833 176.300 0.121 0.000 1.192 136 D CA 0.000 54.050 54.000 0.083 0.000 0.882 136 D CB 0.793 41.684 40.800 0.152 0.000 1.038 136 D HN 0.240 nan 8.370 nan 0.000 0.499 137 V N 4.569 124.559 119.914 0.127 0.000 2.394 137 V HA 0.379 4.500 4.120 0.001 0.000 0.282 137 V C 0.066 176.241 176.094 0.135 0.000 1.031 137 V CA -0.788 61.607 62.300 0.157 0.000 0.881 137 V CB 1.691 33.615 31.823 0.168 0.000 0.982 137 V HN 0.339 nan 8.190 nan 0.000 0.451 138 V N 4.121 124.135 119.914 0.167 0.000 2.448 138 V HA 0.761 4.882 4.120 0.001 0.000 0.295 138 V C 0.320 176.505 176.094 0.152 0.000 1.025 138 V CA -0.608 61.760 62.300 0.114 0.000 0.859 138 V CB 1.697 33.596 31.823 0.128 0.000 0.988 138 V HN 0.968 nan 8.190 nan 0.000 0.431 139 A N 4.527 127.363 122.820 0.027 0.000 2.305 139 A HA 0.842 5.163 4.320 0.001 0.000 0.322 139 A C -1.329 176.232 177.584 -0.039 0.000 1.187 139 A CA -0.308 51.776 52.037 0.078 0.000 0.825 139 A CB 0.508 19.528 19.000 0.034 0.000 1.164 139 A HN 0.697 nan 8.150 nan 0.000 0.498 140 Y N 0.757 121.040 120.300 -0.027 0.000 2.429 140 Y HA 0.493 5.044 4.550 0.001 0.000 0.342 140 Y C 1.204 177.077 175.900 -0.044 0.000 1.004 140 Y CA 0.001 58.076 58.100 -0.043 0.000 1.075 140 Y CB 2.211 40.627 38.460 -0.072 0.000 1.214 140 Y HN 0.750 nan 8.280 nan 0.000 0.455 141 A N 2.145 125.010 122.820 0.076 0.000 2.066 141 A HA -0.062 4.259 4.320 0.001 0.000 0.218 141 A C 0.615 178.223 177.584 0.041 0.000 1.157 141 A CA 1.110 53.170 52.037 0.038 0.000 0.670 141 A CB -0.286 18.721 19.000 0.012 0.000 0.804 141 A HN 0.725 nan 8.150 nan 0.000 0.453 142 N N -1.431 117.308 118.700 0.065 0.000 2.324 142 N HA 0.146 4.887 4.740 0.001 0.000 0.285 142 N C -0.021 175.448 175.510 -0.068 0.000 1.076 142 N CA -0.342 52.711 53.050 0.006 0.000 0.864 142 N CB 1.496 39.992 38.487 0.015 0.000 1.632 142 N HN -0.069 nan 8.380 nan 0.000 0.478 143 Q N 1.718 121.429 119.800 -0.148 0.000 2.170 143 Q HA -0.097 4.244 4.340 0.001 0.000 0.203 143 Q C 0.737 176.486 176.000 -0.419 0.000 0.976 143 Q CA 1.876 57.471 55.803 -0.348 0.000 0.858 143 Q CB -0.021 28.542 28.738 -0.291 0.000 0.907 143 Q HN 0.628 nan 8.270 nan 0.000 0.433 144 D N -0.301 119.996 120.400 -0.171 0.000 2.123 144 D HA -0.186 4.455 4.640 0.001 0.000 0.196 144 D C 1.761 178.008 176.300 -0.088 0.000 0.992 144 D CA 1.051 55.010 54.000 -0.069 0.000 0.833 144 D CB -0.078 40.724 40.800 0.003 0.000 0.954 144 D HN 0.312 nan 8.370 nan 0.000 0.455 145 L N 0.763 121.940 121.223 -0.076 0.000 2.201 145 L HA -0.104 4.236 4.340 0.001 0.000 0.212 145 L C 2.409 179.143 176.870 -0.226 0.000 1.105 145 L CA 0.370 55.198 54.840 -0.020 0.000 0.775 145 L CB -0.047 42.112 42.059 0.166 0.000 0.913 145 L HN 0.017 nan 8.230 nan 0.000 0.440 146 I N -1.626 118.619 120.570 -0.542 0.000 2.163 146 I HA -0.330 3.841 4.170 0.001 0.000 0.240 146 I C 2.286 178.111 176.117 -0.487 0.000 1.081 146 I CA 1.220 62.002 61.300 -0.863 0.000 1.353 146 I CB -0.425 37.033 38.000 -0.903 0.000 1.054 146 I HN 0.169 nan 8.210 nan 0.000 0.407 147 Y N 1.376 121.407 120.300 -0.448 0.000 2.224 147 Y HA -0.227 4.323 4.550 0.001 0.000 0.289 147 Y C 3.090 178.805 175.900 -0.308 0.000 1.146 147 Y CA 1.151 58.931 58.100 -0.534 0.000 1.182 147 Y CB -1.268 36.863 38.460 -0.547 0.000 0.983 147 Y HN 0.299 nan 8.280 nan 0.000 0.524 148 S N -0.708 114.976 115.700 -0.027 0.000 2.387 148 S HA -0.131 4.340 4.470 0.001 0.000 0.226 148 S C 1.570 176.164 174.600 -0.010 0.000 1.026 148 S CA 1.294 59.495 58.200 0.003 0.000 0.972 148 S CB -0.417 62.797 63.200 0.023 0.000 0.814 148 S HN 0.285 nan 8.310 nan 0.000 0.477 149 D N 1.531 121.907 120.400 -0.040 0.000 2.144 149 D HA 0.052 4.692 4.640 0.001 0.000 0.200 149 D C 1.863 178.156 176.300 -0.012 0.000 0.978 149 D CA 0.566 54.564 54.000 -0.004 0.000 0.833 149 D CB -0.352 40.468 40.800 0.032 0.000 0.961 149 D HN 0.287 nan 8.370 nan 0.000 0.470 150 L N 0.354 121.530 121.223 -0.079 0.000 2.005 150 L HA -0.182 4.159 4.340 0.001 0.000 0.207 150 L C 2.149 179.018 176.870 -0.000 0.000 1.072 150 L CA 1.326 56.127 54.840 -0.065 0.000 0.744 150 L CB -0.462 41.470 42.059 -0.212 0.000 0.895 150 L HN 0.066 nan 8.230 nan 0.000 0.433 151 T N -0.052 114.469 114.554 -0.056 0.000 2.737 151 T HA -0.201 4.150 4.350 0.001 0.000 0.269 151 T C 1.594 176.369 174.700 0.124 0.000 1.040 151 T CA 1.423 63.569 62.100 0.076 0.000 1.142 151 T CB -0.221 68.675 68.868 0.046 0.000 0.861 151 T HN 0.512 nan 8.240 nan 0.000 0.456 152 A N 0.009 122.874 122.820 0.075 0.000 2.206 152 A HA 0.470 4.791 4.320 0.001 0.000 0.211 152 A C 1.960 179.589 177.584 0.074 0.000 1.158 152 A CA 1.039 53.118 52.037 0.069 0.000 0.761 152 A CB -0.737 18.293 19.000 0.050 0.000 0.801 152 A HN 0.767 nan 8.150 nan 0.000 0.473 153 G N -0.768 108.089 108.800 0.094 0.000 2.148 153 G HA2 -0.303 3.658 3.960 0.001 0.000 0.254 153 G HA3 -0.303 3.658 3.960 0.001 0.000 0.254 153 G C 1.025 175.970 174.900 0.076 0.000 0.981 153 G CA 0.620 45.777 45.100 0.095 0.000 0.670 153 G HN 0.531 nan 8.290 nan 0.000 0.528 154 R N -0.939 119.599 120.500 0.062 0.000 2.148 154 R HA 0.253 4.594 4.340 0.001 0.000 0.223 154 R C 1.036 177.377 176.300 0.068 0.000 1.088 154 R CA 0.696 56.823 56.100 0.045 0.000 0.985 154 R CB 0.037 30.366 30.300 0.049 0.000 0.880 154 R HN 0.442 nan 8.270 nan 0.000 0.451 155 L N 0.057 121.337 121.223 0.096 0.000 2.342 155 L HA 0.211 4.552 4.340 0.001 0.000 0.271 155 L C 0.449 177.402 176.870 0.137 0.000 1.008 155 L CA -0.635 54.285 54.840 0.133 0.000 0.818 155 L CB 2.052 44.154 42.059 0.072 0.000 1.296 155 L HN -0.084 nan 8.230 nan 0.000 0.427 156 D N 1.172 121.661 120.400 0.148 0.000 2.271 156 D HA 0.187 4.828 4.640 0.001 0.000 0.206 156 D C 0.286 176.638 176.300 0.087 0.000 0.967 156 D CA 0.697 54.758 54.000 0.101 0.000 0.867 156 D CB 0.984 41.811 40.800 0.046 0.000 0.960 156 D HN 0.541 nan 8.370 nan 0.000 0.509 157 A N -0.192 122.673 122.820 0.076 0.000 2.601 157 A HA 0.681 5.002 4.320 0.001 0.000 0.291 157 A C -1.735 175.888 177.584 0.065 0.000 1.075 157 A CA -0.308 51.775 52.037 0.077 0.000 0.671 157 A CB 1.502 20.534 19.000 0.054 0.000 1.277 157 A HN 0.035 nan 8.150 nan 0.000 0.417 158 A N 0.181 123.042 122.820 0.069 0.000 2.356 158 A HA 0.694 5.015 4.320 0.001 0.000 0.310 158 A C -1.283 176.365 177.584 0.107 0.000 1.075 158 A CA -0.462 51.600 52.037 0.043 0.000 0.746 158 A CB 1.153 20.128 19.000 -0.042 0.000 1.221 158 A HN 1.825 nan 8.150 nan 0.000 0.443 159 L N 1.737 123.041 121.223 0.136 0.000 2.265 159 L HA 0.679 5.020 4.340 0.001 0.000 0.288 159 L C -0.098 176.810 176.870 0.063 0.000 1.058 159 L CA 0.474 55.403 54.840 0.149 0.000 0.809 159 L CB 1.003 43.199 42.059 0.227 0.000 1.179 159 L HN 0.830 nan 8.230 nan 0.000 0.429 160 Q N 1.921 121.749 119.800 0.046 0.000 2.544 160 Q HA 0.352 4.693 4.340 0.001 0.000 0.291 160 Q C -1.448 174.538 176.000 -0.023 0.000 1.068 160 Q CA -0.720 55.100 55.803 0.029 0.000 0.785 160 Q CB 1.778 30.576 28.738 0.100 0.000 1.481 160 Q HN 0.688 nan 8.270 nan 0.000 0.430 161 D N 0.231 120.625 120.400 -0.010 0.000 2.493 161 D HA -0.080 4.560 4.640 0.001 0.000 0.240 161 D C 0.668 177.001 176.300 0.055 0.000 1.142 161 D CA 0.641 54.627 54.000 -0.022 0.000 0.872 161 D CB 0.817 41.653 40.800 0.061 0.000 1.173 161 D HN 0.580 nan 8.370 nan 0.000 0.467 162 E N 2.259 122.448 120.200 -0.018 0.000 2.047 162 E HA -0.157 4.193 4.350 0.001 0.000 0.191 162 E C 1.670 178.383 176.600 0.187 0.000 0.987 162 E CA 0.823 57.213 56.400 -0.017 0.000 0.799 162 E CB 0.151 29.688 29.700 -0.272 0.000 0.752 162 E HN 0.448 nan 8.360 nan 0.000 0.449 163 V N 1.101 121.149 119.914 0.224 0.000 2.515 163 V HA -0.196 3.925 4.120 0.001 0.000 0.250 163 V C 2.367 178.646 176.094 0.309 0.000 1.058 163 V CA 1.593 64.093 62.300 0.333 0.000 1.064 163 V CB -0.464 31.620 31.823 0.435 0.000 0.675 163 V HN 0.437 nan 8.190 nan 0.000 0.461 164 A N 0.074 123.075 122.820 0.302 0.000 1.898 164 A HA -0.072 4.249 4.320 0.001 0.000 0.216 164 A C 2.430 180.165 177.584 0.252 0.000 1.181 164 A CA 1.884 54.093 52.037 0.286 0.000 0.620 164 A CB -0.736 18.426 19.000 0.270 0.000 0.819 164 A HN 0.541 nan 8.150 nan 0.000 0.442 165 A N -0.470 122.510 122.820 0.267 0.000 1.933 165 A HA -0.063 4.258 4.320 0.001 0.000 0.218 165 A C 2.441 180.114 177.584 0.148 0.000 1.175 165 A CA 2.082 54.275 52.037 0.260 0.000 0.628 165 A CB -0.821 18.383 19.000 0.339 0.000 0.814 165 A HN 0.452 nan 8.150 nan 0.000 0.444 166 S N -0.206 115.602 115.700 0.180 0.000 2.343 166 S HA -0.140 4.331 4.470 0.001 0.000 0.219 166 S C 1.964 176.593 174.600 0.049 0.000 1.033 166 S CA 1.392 59.632 58.200 0.066 0.000 1.014 166 S CB -0.330 62.975 63.200 0.175 0.000 0.915 166 S HN 0.608 nan 8.310 nan 0.000 0.435 167 E N 0.666 120.931 120.200 0.109 0.000 2.072 167 E HA -0.048 4.303 4.350 0.001 0.000 0.191 167 E C 2.010 178.640 176.600 0.049 0.000 0.985 167 E CA 1.143 57.580 56.400 0.061 0.000 0.801 167 E CB -0.558 29.176 29.700 0.058 0.000 0.750 167 E HN 0.546 nan 8.360 nan 0.000 0.452 168 G N -1.473 107.388 108.800 0.102 0.000 3.189 168 G HA2 0.126 4.087 3.960 0.001 0.000 0.225 168 G HA3 0.126 4.087 3.960 0.001 0.000 0.225 168 G C 0.780 175.753 174.900 0.122 0.000 1.159 168 G CA -0.040 45.133 45.100 0.121 0.000 0.763 168 G HN 0.223 nan 8.290 nan 0.000 0.549 169 F N -0.969 118.883 119.950 -0.163 0.000 2.149 169 F HA 0.273 4.801 4.527 0.001 0.000 0.332 169 F C 1.441 177.068 175.800 -0.289 0.000 0.892 169 F CA -0.075 57.711 58.000 -0.357 0.000 1.098 169 F CB -0.150 38.377 39.000 -0.788 0.000 1.247 169 F HN -0.069 nan 8.300 nan 0.000 0.627 170 L N 1.250 122.291 121.223 -0.304 0.000 2.376 170 L HA -0.016 4.325 4.340 0.001 0.000 0.219 170 L C 1.686 178.364 176.870 -0.319 0.000 1.133 170 L CA 1.091 55.679 54.840 -0.420 0.000 0.816 170 L CB -0.452 41.379 42.059 -0.381 0.000 0.933 170 L HN 0.153 nan 8.230 nan 0.000 0.449 171 K N -0.930 119.339 120.400 -0.218 0.000 2.356 171 K HA 0.034 4.354 4.320 0.001 0.000 0.195 171 K C 0.517 177.015 176.600 -0.171 0.000 1.037 171 K CA -0.035 56.155 56.287 -0.160 0.000 1.014 171 K CB 0.329 32.772 32.500 -0.094 0.000 0.815 171 K HN 0.140 nan 8.250 nan 0.000 0.507 172 Q N 0.113 119.782 119.800 -0.217 0.000 2.382 172 Q HA 0.095 4.436 4.340 0.001 0.000 0.229 172 Q C -1.783 174.080 176.000 -0.228 0.000 1.006 172 Q CA -2.127 53.565 55.803 -0.185 0.000 0.916 172 Q CB 0.047 28.696 28.738 -0.149 0.000 1.235 172 Q HN -0.148 nan 8.270 nan 0.000 0.512 173 P HA -0.178 nan 4.420 nan 0.000 0.216 173 P C 0.514 177.710 177.300 -0.172 0.000 1.153 173 P CA 2.152 65.171 63.100 -0.135 0.000 0.858 173 P CB 0.151 31.802 31.700 -0.081 0.000 0.789 174 A N -0.478 122.228 122.820 -0.190 0.000 2.070 174 A HA -0.047 4.274 4.320 0.001 0.000 0.220 174 A C 2.251 179.539 177.584 -0.492 0.000 1.159 174 A CA 1.863 53.783 52.037 -0.194 0.000 0.656 174 A CB -1.593 17.380 19.000 -0.045 0.000 0.800 174 A HN 0.324 nan 8.150 nan 0.000 0.453 175 G N 0.024 108.290 108.800 -0.891 0.000 3.042 175 G HA2 0.046 4.007 3.960 0.001 0.000 0.212 175 G HA3 0.046 4.007 3.960 0.001 0.000 0.212 175 G C 1.322 175.977 174.900 -0.409 0.000 1.166 175 G CA 0.570 44.961 45.100 -1.183 0.000 0.767 175 G HN 0.750 nan 8.290 nan 0.000 0.546 176 K N 0.673 120.914 120.400 -0.266 0.000 2.160 176 K HA -0.091 4.230 4.320 0.001 0.000 0.206 176 K C 1.029 177.538 176.600 -0.151 0.000 1.047 176 K CA 1.252 57.432 56.287 -0.178 0.000 0.930 176 K CB 0.020 32.438 32.500 -0.135 0.000 0.720 176 K HN 0.101 nan 8.250 nan 0.000 0.450 177 E N 0.046 120.162 120.200 -0.140 0.000 2.403 177 E HA 0.120 4.470 4.350 0.001 0.000 0.188 177 E C -0.721 175.533 176.600 -0.576 0.000 1.056 177 E CA 0.118 56.340 56.400 -0.297 0.000 0.892 177 E CB -0.085 29.425 29.700 -0.317 0.000 1.049 177 E HN 0.355 nan 8.360 nan 0.000 0.465 178 Y N -0.204 120.015 120.300 -0.135 0.000 2.602 178 Y HA 0.651 5.202 4.550 0.001 0.000 0.342 178 Y C 0.068 175.889 175.900 -0.132 0.000 1.029 178 Y CA -1.055 56.998 58.100 -0.078 0.000 1.080 178 Y CB 2.009 40.479 38.460 0.017 0.000 1.284 178 Y HN -0.086 nan 8.280 nan 0.000 0.485 179 A N 0.455 123.299 122.820 0.039 0.000 2.601 179 A HA 0.653 4.974 4.320 0.001 0.000 0.291 179 A C -2.044 175.553 177.584 0.022 0.000 1.075 179 A CA -0.848 51.148 52.037 -0.068 0.000 0.671 179 A CB 0.489 19.467 19.000 -0.037 0.000 1.277 179 A HN 0.429 nan 8.150 nan 0.000 0.417 180 F N 1.027 120.995 119.950 0.030 0.000 2.578 180 F HA 0.398 4.926 4.527 0.001 0.000 0.381 180 F C 1.166 176.977 175.800 0.018 0.000 1.069 180 F CA 0.581 58.590 58.000 0.016 0.000 1.231 180 F CB 0.653 39.633 39.000 -0.033 0.000 1.086 180 F HN 0.669 nan 8.300 nan 0.000 0.564 181 A N 3.786 126.748 122.820 0.237 0.000 2.280 181 A HA 0.663 4.984 4.320 0.001 0.000 0.320 181 A C 0.574 178.212 177.584 0.091 0.000 1.366 181 A CA 0.211 52.326 52.037 0.129 0.000 0.938 181 A CB -0.285 18.773 19.000 0.098 0.000 1.157 181 A HN 1.422 nan 8.150 nan 0.000 0.536 182 G N 3.065 111.905 108.800 0.067 0.000 2.725 182 G HA2 -0.077 3.884 3.960 0.001 0.000 0.220 182 G HA3 -0.077 3.884 3.960 0.001 0.000 0.220 182 G C -2.750 172.155 174.900 0.008 0.000 1.357 182 G CA -0.327 44.796 45.100 0.038 0.000 0.866 182 G HN 0.840 nan 8.290 nan 0.000 0.548 183 P HA 0.479 nan 4.420 nan 0.000 0.278 183 P C 0.477 177.724 177.300 -0.088 0.000 1.266 183 P CA 0.278 63.352 63.100 -0.044 0.000 0.807 183 P CB 1.173 32.868 31.700 -0.009 0.000 1.094 184 S N -0.459 115.154 115.700 -0.145 0.000 2.584 184 S HA 0.153 4.623 4.470 0.001 0.000 0.270 184 S C 0.262 174.794 174.600 -0.113 0.000 1.346 184 S CA -0.723 57.365 58.200 -0.187 0.000 1.018 184 S CB 0.390 63.455 63.200 -0.225 0.000 0.899 184 S HN 0.401 nan 8.310 nan 0.000 0.542 185 V N 2.326 122.141 119.914 -0.166 0.000 2.364 185 V HA 0.434 4.555 4.120 0.001 0.000 0.272 185 V C -0.550 175.472 176.094 -0.120 0.000 1.036 185 V CA -0.593 61.631 62.300 -0.128 0.000 0.880 185 V CB 0.458 32.158 31.823 -0.205 0.000 0.991 185 V HN 0.932 nan 8.190 nan 0.000 0.460 186 K N 5.378 125.781 120.400 0.006 0.000 2.185 186 K HA 0.558 4.879 4.320 0.001 0.000 0.269 186 K C -0.973 175.724 176.600 0.163 0.000 0.987 186 K CA -0.570 55.766 56.287 0.081 0.000 0.865 186 K CB 1.543 34.066 32.500 0.038 0.000 1.090 186 K HN 0.661 nan 8.250 nan 0.000 0.450 187 D N 2.559 123.112 120.400 0.254 0.000 2.452 187 D HA 0.014 4.655 4.640 0.001 0.000 0.226 187 D C 0.197 176.526 176.300 0.048 0.000 1.366 187 D CA -0.214 53.883 54.000 0.161 0.000 0.986 187 D CB 1.388 42.331 40.800 0.238 0.000 1.420 187 D HN 0.356 nan 8.370 nan 0.000 0.583 188 K N 3.690 124.088 120.400 -0.002 0.000 2.152 188 K HA -0.172 4.149 4.320 0.001 0.000 0.206 188 K C 1.702 178.211 176.600 -0.153 0.000 1.048 188 K CA 1.693 57.942 56.287 -0.064 0.000 0.933 188 K CB 0.041 32.504 32.500 -0.062 0.000 0.721 188 K HN 0.301 nan 8.250 nan 0.000 0.447 189 K N -1.193 119.068 120.400 -0.233 0.000 2.097 189 K HA -0.163 4.157 4.320 0.001 0.000 0.206 189 K C 1.169 177.405 176.600 -0.606 0.000 1.049 189 K CA 1.601 57.618 56.287 -0.450 0.000 0.933 189 K CB -0.123 31.980 32.500 -0.662 0.000 0.717 189 K HN 0.309 nan 8.250 nan 0.000 0.442 190 Y N -2.122 117.930 120.300 -0.413 0.000 2.558 190 Y HA 0.163 4.713 4.550 0.001 0.000 0.273 190 Y C 1.058 176.601 175.900 -0.595 0.000 1.100 190 Y CA -0.194 57.545 58.100 -0.602 0.000 1.276 190 Y CB 0.484 38.374 38.460 -0.950 0.000 1.196 190 Y HN -0.047 nan 8.280 nan 0.000 0.527 191 F N -0.349 119.646 119.950 0.076 0.000 2.704 191 F HA 0.525 5.053 4.527 0.001 0.000 0.304 191 F C 1.428 177.196 175.800 -0.054 0.000 1.094 191 F CA -0.094 57.901 58.000 -0.007 0.000 1.275 191 F CB -0.146 38.824 39.000 -0.051 0.000 1.073 191 F HN 0.021 nan 8.300 nan 0.000 0.586 192 G N 0.537 109.339 108.800 0.004 0.000 2.741 192 G HA2 -0.246 3.715 3.960 0.001 0.000 0.222 192 G HA3 -0.246 3.715 3.960 0.001 0.000 0.222 192 G C -0.468 174.389 174.900 -0.072 0.000 1.364 192 G CA -0.253 44.806 45.100 -0.069 0.000 0.866 192 G HN 0.233 nan 8.290 nan 0.000 0.555 193 D N 1.749 122.060 120.400 -0.149 0.000 3.088 193 D HA 0.498 5.139 4.640 0.001 0.000 0.310 193 D C 1.130 177.313 176.300 -0.194 0.000 1.351 193 D CA 1.536 55.448 54.000 -0.147 0.000 0.921 193 D CB -0.369 40.339 40.800 -0.153 0.000 1.045 193 D HN 1.748 nan 8.370 nan 0.000 0.504 194 G N 0.866 109.560 108.800 -0.177 0.000 2.725 194 G HA2 -0.211 3.749 3.960 0.001 0.000 0.220 194 G HA3 -0.211 3.749 3.960 0.001 0.000 0.220 194 G C 0.073 174.794 174.900 -0.298 0.000 1.357 194 G CA -0.231 44.731 45.100 -0.230 0.000 0.866 194 G HN 0.351 nan 8.290 nan 0.000 0.548 195 T N -1.988 112.321 114.554 -0.408 0.000 2.950 195 T HA 0.957 5.308 4.350 0.001 0.000 0.288 195 T C 0.466 174.953 174.700 -0.355 0.000 1.035 195 T CA 0.523 62.374 62.100 -0.415 0.000 1.028 195 T CB 2.093 70.610 68.868 -0.585 0.000 1.109 195 T HN 2.440 nan 8.240 nan 0.000 0.514 196 G N -0.245 108.447 108.800 -0.181 0.000 2.682 196 G HA2 0.536 4.497 3.960 0.001 0.000 0.290 196 G HA3 0.536 4.497 3.960 0.001 0.000 0.290 196 G C -1.274 173.672 174.900 0.077 0.000 1.425 196 G CA -0.838 44.243 45.100 -0.031 0.000 0.807 196 G HN 0.845 nan 8.290 nan 0.000 0.482 197 V N 0.876 120.767 119.914 -0.039 0.000 2.479 197 V HA 0.458 4.578 4.120 0.001 0.000 0.281 197 V C 1.303 177.297 176.094 -0.166 0.000 1.031 197 V CA 0.354 62.522 62.300 -0.220 0.000 1.038 197 V CB 0.749 32.195 31.823 -0.627 0.000 0.981 197 V HN 0.944 nan 8.190 nan 0.000 0.478 198 G N 5.718 114.391 108.800 -0.212 0.000 2.380 198 G HA2 0.564 4.524 3.960 0.001 0.000 0.262 198 G HA3 0.564 4.524 3.960 0.001 0.000 0.262 198 G C -0.805 173.883 174.900 -0.353 0.000 1.243 198 G CA -0.280 44.560 45.100 -0.434 0.000 0.865 198 G HN 0.583 nan 8.290 nan 0.000 0.513 199 L N 1.231 122.237 121.223 -0.362 0.000 2.376 199 L HA 0.509 4.850 4.340 0.001 0.000 0.258 199 L C 0.456 177.207 176.870 -0.199 0.000 1.013 199 L CA -1.155 53.554 54.840 -0.219 0.000 0.822 199 L CB 2.418 44.390 42.059 -0.145 0.000 1.388 199 L HN 0.453 nan 8.230 nan 0.000 0.413 200 R N 0.918 121.341 120.500 -0.129 0.000 2.570 200 R HA 0.074 4.415 4.340 0.001 0.000 0.277 200 R C 0.811 177.056 176.300 -0.092 0.000 1.039 200 R CA -0.147 55.889 56.100 -0.106 0.000 1.065 200 R CB 0.623 30.879 30.300 -0.073 0.000 0.964 200 R HN 0.497 nan 8.270 nan 0.000 0.428 201 K N 1.821 122.169 120.400 -0.087 0.000 2.211 201 K HA -0.180 4.141 4.320 0.001 0.000 0.204 201 K C 0.957 177.533 176.600 -0.041 0.000 1.047 201 K CA 1.738 57.987 56.287 -0.064 0.000 0.935 201 K CB 0.084 32.552 32.500 -0.053 0.000 0.728 201 K HN 0.686 nan 8.250 nan 0.000 0.452 202 D N -0.016 120.360 120.400 -0.039 0.000 2.347 202 D HA -0.082 4.559 4.640 0.001 0.000 0.213 202 D C -0.068 176.219 176.300 -0.022 0.000 0.985 202 D CA 0.435 54.418 54.000 -0.028 0.000 0.879 202 D CB -0.041 40.742 40.800 -0.028 0.000 0.919 202 D HN -0.042 nan 8.370 nan 0.000 0.526 203 D N 1.593 121.979 120.400 -0.024 0.000 2.741 203 D HA 0.032 4.673 4.640 0.001 0.000 0.233 203 D C 1.481 177.782 176.300 0.001 0.000 1.160 203 D CA 0.068 54.060 54.000 -0.013 0.000 1.003 203 D CB 0.736 41.529 40.800 -0.012 0.000 1.064 203 D HN 0.184 nan 8.370 nan 0.000 0.503 204 T N -2.287 112.267 114.554 -0.001 0.000 2.904 204 T HA -0.135 4.216 4.350 0.001 0.000 0.267 204 T C 1.569 176.276 174.700 0.011 0.000 1.059 204 T CA 0.796 62.900 62.100 0.007 0.000 1.137 204 T CB 0.032 68.901 68.868 0.002 0.000 0.879 204 T HN 0.155 nan 8.240 nan 0.000 0.467 205 E N 0.944 121.145 120.200 0.002 0.000 2.106 205 E HA 0.044 4.394 4.350 0.001 0.000 0.192 205 E C 1.970 178.568 176.600 -0.004 0.000 0.984 205 E CA 0.681 57.077 56.400 -0.006 0.000 0.806 205 E CB -0.308 29.382 29.700 -0.018 0.000 0.750 205 E HN 0.271 nan 8.360 nan 0.000 0.458 206 L N 1.533 122.762 121.223 0.010 0.000 2.056 206 L HA -0.148 4.193 4.340 0.001 0.000 0.207 206 L C 2.132 179.088 176.870 0.143 0.000 1.078 206 L CA 1.822 56.684 54.840 0.037 0.000 0.749 206 L CB -0.289 41.812 42.059 0.069 0.000 0.901 206 L HN -0.072 nan 8.230 nan 0.000 0.433 207 K N -0.769 119.710 120.400 0.132 0.000 2.063 207 K HA -0.195 4.126 4.320 0.001 0.000 0.208 207 K C 1.971 178.649 176.600 0.130 0.000 1.048 207 K CA 1.411 57.790 56.287 0.153 0.000 0.928 207 K CB -0.209 32.337 32.500 0.077 0.000 0.713 207 K HN 0.425 nan 8.250 nan 0.000 0.442 208 A N 0.955 123.815 122.820 0.067 0.000 1.902 208 A HA -0.106 4.215 4.320 0.001 0.000 0.217 208 A C 2.323 179.924 177.584 0.028 0.000 1.181 208 A CA 1.878 53.940 52.037 0.042 0.000 0.623 208 A CB -0.812 18.198 19.000 0.017 0.000 0.818 208 A HN 0.493 nan 8.150 nan 0.000 0.443 209 A N -1.141 121.672 122.820 -0.013 0.000 1.877 209 A HA 0.016 4.337 4.320 0.001 0.000 0.216 209 A C 1.958 179.477 177.584 -0.109 0.000 1.186 209 A CA 1.538 53.518 52.037 -0.095 0.000 0.620 209 A CB -0.760 18.130 19.000 -0.184 0.000 0.822 209 A HN 0.436 nan 8.150 nan 0.000 0.443 210 F N 0.744 120.689 119.950 -0.008 0.000 2.134 210 F HA -0.164 4.364 4.527 0.001 0.000 0.299 210 F C 2.138 177.949 175.800 0.019 0.000 1.097 210 F CA 1.814 59.815 58.000 0.002 0.000 1.264 210 F CB -0.419 38.580 39.000 -0.001 0.000 1.001 210 F HN 0.210 nan 8.300 nan 0.000 0.479 211 D N -0.018 120.505 120.400 0.206 0.000 2.117 211 D HA -0.182 4.459 4.640 0.001 0.000 0.197 211 D C 2.194 178.548 176.300 0.089 0.000 0.987 211 D CA 1.142 55.221 54.000 0.131 0.000 0.829 211 D CB -0.402 40.456 40.800 0.097 0.000 0.961 211 D HN 0.208 nan 8.370 nan 0.000 0.460 212 K N 0.617 121.052 120.400 0.059 0.000 2.009 212 K HA -0.127 4.194 4.320 0.001 0.000 0.210 212 K C 2.032 178.655 176.600 0.039 0.000 1.049 212 K CA 1.437 57.745 56.287 0.034 0.000 0.929 212 K CB -0.097 32.408 32.500 0.009 0.000 0.714 212 K HN 0.031 nan 8.250 nan 0.000 0.440 213 A N 1.223 124.066 122.820 0.037 0.000 1.933 213 A HA -0.155 4.166 4.320 0.001 0.000 0.218 213 A C 2.050 179.688 177.584 0.090 0.000 1.175 213 A CA 1.413 53.477 52.037 0.045 0.000 0.628 213 A CB -0.593 18.417 19.000 0.017 0.000 0.814 213 A HN 0.417 nan 8.150 nan 0.000 0.444 214 L N -0.288 121.010 121.223 0.126 0.000 2.056 214 L HA -0.089 4.252 4.340 0.001 0.000 0.207 214 L C 2.421 179.349 176.870 0.096 0.000 1.078 214 L CA 2.791 57.718 54.840 0.144 0.000 0.749 214 L CB -1.046 41.113 42.059 0.166 0.000 0.901 214 L HN 0.354 nan 8.230 nan 0.000 0.433 215 T N -0.489 114.103 114.554 0.063 0.000 2.746 215 T HA -0.188 4.163 4.350 0.001 0.000 0.267 215 T C 1.682 176.396 174.700 0.025 0.000 1.039 215 T CA 1.731 63.848 62.100 0.028 0.000 1.142 215 T CB -0.249 68.634 68.868 0.024 0.000 0.866 215 T HN 0.466 nan 8.240 nan 0.000 0.444 216 E N 0.948 121.170 120.200 0.037 0.000 2.038 216 E HA -0.154 4.197 4.350 0.001 0.000 0.195 216 E C 2.203 178.834 176.600 0.051 0.000 1.000 216 E CA 1.455 57.877 56.400 0.036 0.000 0.803 216 E CB -0.376 29.345 29.700 0.034 0.000 0.750 216 E HN 0.519 nan 8.360 nan 0.000 0.448 217 L N -0.817 120.453 121.223 0.078 0.000 2.291 217 L HA 0.024 4.365 4.340 0.001 0.000 0.214 217 L C 2.073 179.021 176.870 0.130 0.000 1.120 217 L CA 1.310 56.215 54.840 0.108 0.000 0.799 217 L CB -0.246 41.894 42.059 0.136 0.000 0.925 217 L HN -0.139 nan 8.230 nan 0.000 0.446 218 R N -0.101 120.453 120.500 0.090 0.000 2.062 218 R HA -0.043 4.298 4.340 0.001 0.000 0.229 218 R C 2.398 178.693 176.300 -0.007 0.000 1.128 218 R CA 1.640 57.748 56.100 0.014 0.000 0.960 218 R CB -0.358 29.852 30.300 -0.150 0.000 0.855 218 R HN 0.555 nan 8.270 nan 0.000 0.432 219 Q N 0.539 120.335 119.800 -0.006 0.000 2.124 219 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 219 Q C 1.157 177.166 176.000 0.014 0.000 0.977 219 Q CA 1.548 57.348 55.803 -0.006 0.000 0.850 219 Q CB -0.045 28.692 28.738 -0.003 0.000 0.901 219 Q HN 0.446 nan 8.270 nan 0.000 0.429 220 D N -1.500 118.919 120.400 0.032 0.000 2.349 220 D HA 0.026 4.667 4.640 0.001 0.000 0.224 220 D C 1.064 177.393 176.300 0.050 0.000 1.029 220 D CA 0.865 54.887 54.000 0.037 0.000 0.879 220 D CB 0.130 40.953 40.800 0.039 0.000 0.906 220 D HN 0.316 nan 8.370 nan 0.000 0.528 221 G N -0.455 108.384 108.800 0.064 0.000 2.176 221 G HA2 -0.364 3.597 3.960 0.001 0.000 0.253 221 G HA3 -0.364 3.597 3.960 0.001 0.000 0.253 221 G C 1.227 176.197 174.900 0.117 0.000 0.979 221 G CA 0.610 45.759 45.100 0.083 0.000 0.641 221 G HN 0.364 nan 8.290 nan 0.000 0.530 222 T N -0.232 114.395 114.554 0.121 0.000 2.759 222 T HA -0.164 4.187 4.350 0.001 0.000 0.269 222 T C 1.800 176.610 174.700 0.183 0.000 1.042 222 T CA 1.835 64.012 62.100 0.129 0.000 1.140 222 T CB -0.249 68.688 68.868 0.114 0.000 0.864 222 T HN 0.554 nan 8.240 nan 0.000 0.455 223 Y N 2.435 122.801 120.300 0.110 0.000 2.128 223 Y HA -0.205 4.346 4.550 0.001 0.000 0.284 223 Y C 2.076 178.095 175.900 0.199 0.000 1.154 223 Y CA 1.545 59.747 58.100 0.171 0.000 1.149 223 Y CB -0.391 38.139 38.460 0.116 0.000 0.976 223 Y HN 0.168 nan 8.280 nan 0.000 0.505 224 D N -0.105 120.506 120.400 0.352 0.000 2.144 224 D HA -0.139 4.502 4.640 0.001 0.000 0.200 224 D C 2.382 178.763 176.300 0.136 0.000 0.978 224 D CA 1.822 55.968 54.000 0.243 0.000 0.833 224 D CB -0.263 40.640 40.800 0.172 0.000 0.961 224 D HN 0.487 nan 8.370 nan 0.000 0.470 225 K N 1.169 121.638 120.400 0.115 0.000 2.057 225 K HA -0.071 4.250 4.320 0.001 0.000 0.207 225 K C 2.102 178.749 176.600 0.080 0.000 1.049 225 K CA 1.212 57.544 56.287 0.075 0.000 0.931 225 K CB -0.915 31.627 32.500 0.069 0.000 0.714 225 K HN 0.142 nan 8.250 nan 0.000 0.440 226 M N -0.032 119.645 119.600 0.129 0.000 2.132 226 M HA -0.017 4.464 4.480 0.001 0.000 0.263 226 M C 2.824 179.263 176.300 0.233 0.000 1.065 226 M CA 1.520 56.948 55.300 0.213 0.000 1.122 226 M CB -0.299 32.466 32.600 0.275 0.000 1.365 226 M HN 0.456 nan 8.290 nan 0.000 0.411 227 A N 0.191 123.073 122.820 0.103 0.000 1.933 227 A HA -0.148 4.173 4.320 0.001 0.000 0.218 227 A C 2.143 179.681 177.584 -0.077 0.000 1.175 227 A CA 1.378 53.319 52.037 -0.160 0.000 0.628 227 A CB -0.531 18.409 19.000 -0.100 0.000 0.814 227 A HN 0.288 nan 8.150 nan 0.000 0.444 228 K N 0.177 120.560 120.400 -0.028 0.000 2.228 228 K HA -0.177 4.143 4.320 0.001 0.000 0.205 228 K C 1.738 178.237 176.600 -0.169 0.000 1.045 228 K CA 1.636 57.886 56.287 -0.061 0.000 0.931 228 K CB -0.239 32.245 32.500 -0.028 0.000 0.727 228 K HN 0.564 nan 8.250 nan 0.000 0.458 229 K N -0.876 119.367 120.400 -0.261 0.000 2.211 229 K HA -0.139 4.181 4.320 0.001 0.000 0.203 229 K C 1.437 177.549 176.600 -0.813 0.000 1.050 229 K CA 1.316 57.275 56.287 -0.546 0.000 0.945 229 K CB 0.040 32.062 32.500 -0.796 0.000 0.732 229 K HN 0.221 nan 8.250 nan 0.000 0.451 230 Y N -2.010 117.957 120.300 -0.556 0.000 2.585 230 Y HA 0.243 4.793 4.550 0.001 0.000 0.272 230 Y C 0.197 175.485 175.900 -1.020 0.000 1.119 230 Y CA -0.624 56.910 58.100 -0.942 0.000 1.255 230 Y CB 0.669 38.148 38.460 -1.634 0.000 1.284 230 Y HN -0.206 nan 8.280 nan 0.000 0.499 231 F N 0.914 120.784 119.950 -0.132 0.000 2.540 231 F HA 0.315 4.843 4.527 0.001 0.000 0.317 231 F C 0.059 175.818 175.800 -0.069 0.000 1.104 231 F CA -2.129 55.791 58.000 -0.133 0.000 0.913 231 F CB 1.361 40.079 39.000 -0.469 0.000 1.170 231 F HN -0.010 nan 8.300 nan 0.000 0.450 232 D N 0.105 120.667 120.400 0.270 0.000 2.349 232 D HA 0.109 4.749 4.640 0.001 0.000 0.214 232 D C -0.079 176.400 176.300 0.298 0.000 1.063 232 D CA 0.154 54.276 54.000 0.203 0.000 0.847 232 D CB -0.103 40.796 40.800 0.165 0.000 0.933 232 D HN 0.195 nan 8.370 nan 0.000 0.513 233 F N -0.709 119.330 119.950 0.149 0.000 2.661 233 F HA 0.427 4.954 4.527 0.001 0.000 0.347 233 F C -0.236 175.627 175.800 0.104 0.000 1.086 233 F CA -2.007 56.061 58.000 0.112 0.000 1.016 233 F CB 0.628 39.691 39.000 0.105 0.000 1.368 233 F HN -0.223 nan 8.300 nan 0.000 0.505 234 N N 1.424 120.171 118.700 0.079 0.000 2.605 234 N HA 0.154 4.894 4.740 0.001 0.000 0.258 234 N C 0.875 176.278 175.510 -0.177 0.000 1.156 234 N CA -0.186 52.856 53.050 -0.014 0.000 1.008 234 N CB 0.882 39.443 38.487 0.123 0.000 1.354 234 N HN 0.653 nan 8.380 nan 0.000 0.509 235 V N 2.395 121.974 119.914 -0.558 0.000 2.568 235 V HA -0.247 3.874 4.120 0.001 0.000 0.253 235 V C 1.913 178.013 176.094 0.009 0.000 1.072 235 V CA 1.123 63.087 62.300 -0.561 0.000 1.084 235 V CB -1.458 29.897 31.823 -0.780 0.000 0.676 235 V HN 0.618 nan 8.190 nan 0.000 0.469 236 Y N 2.478 122.829 120.300 0.085 0.000 2.224 236 Y HA 0.256 4.807 4.550 0.001 0.000 0.289 236 Y C 1.793 177.731 175.900 0.064 0.000 1.146 236 Y CA 1.460 59.636 58.100 0.126 0.000 1.182 236 Y CB -0.500 37.958 38.460 -0.004 0.000 0.983 236 Y HN 0.524 nan 8.280 nan 0.000 0.524 237 G N 0.223 109.055 108.800 0.054 0.000 2.498 237 G HA2 -0.264 3.697 3.960 0.001 0.000 0.245 237 G HA3 -0.264 3.697 3.960 0.001 0.000 0.245 237 G C -0.756 174.185 174.900 0.068 0.000 1.204 237 G CA -0.060 45.043 45.100 0.005 0.000 0.933 237 G HN 0.335 nan 8.290 nan 0.000 0.574 238 D N 0.000 120.402 120.400 0.003 0.000 6.856 238 D HA 0.000 4.641 4.640 0.001 0.000 0.175 238 D CA 0.000 54.042 54.000 0.071 0.000 0.868 238 D CB 0.000 40.822 40.800 0.037 0.000 0.688 238 D HN 0.000 nan 8.370 nan 0.000 0.683