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 2h2u_1_B DATA FIRST_RESID 15 DATA SEQUENCE NWYNDTYPLS PPQRTPAGIR YRIAVIADLD TESRAQEENT WFSYLKKGYL DATA SEQUENCE TLSDSGDKVA VEWDKDHGVL ESHLAYKGRG MELSDLIVFN GKLYSVDDRT DATA SEQUENCE GVVYQIEGSK AVPWVILSDG DGTVEKGFKA EWLAVKDERL YVGGLGKEWT DATA SEQUENCE TTTGDVVNEN PEWVKVVGYK GSVDHENWVS NYNALRAAAG IQPPGYLIHE DATA SEQUENCE SACWSDTLQR WFFLPRRASQ ERYSEKDDER KGANLLLSAS PDFGDIAVSH DATA SEQUENCE VGAVVPTHGF SSFKFIPNTD DQIIVALKSE EDSGRVASYI MAFTLDGRFL DATA SEQUENCE LPETKIGSVK YEGIEFI 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.831 175.510 0.535 0.000 1.280 15 N CA 0.000 53.276 53.050 0.377 0.000 0.885 15 N CB 0.000 38.678 38.487 0.317 0.000 1.341 16 W N 1.867 123.270 121.300 0.171 0.000 2.968 16 W HA 0.379 4.803 4.660 -0.394 0.000 0.337 16 W C -1.210 175.186 176.519 -0.205 0.000 1.060 16 W CA -0.491 56.830 57.345 -0.040 0.000 1.240 16 W CB 0.594 30.053 29.460 -0.001 0.000 1.370 16 W HN 0.489 nan 8.180 nan 0.000 0.459 17 Y N 6.038 125.759 120.300 -0.965 0.000 2.721 17 Y HA -0.068 4.245 4.550 -0.396 0.000 0.329 17 Y C 0.260 175.781 175.900 -0.633 0.000 1.211 17 Y CA 1.305 58.867 58.100 -0.897 0.000 1.512 17 Y CB 0.364 38.265 38.460 -0.931 0.000 1.249 17 Y HN 0.391 nan 8.280 nan 0.000 0.549 18 N N 4.798 123.037 118.700 -0.768 0.000 2.419 18 N HA 0.067 4.570 4.740 -0.395 0.000 0.264 18 N C -0.198 174.971 175.510 -0.569 0.000 1.031 18 N CA -0.186 52.584 53.050 -0.466 0.000 0.951 18 N CB 0.778 39.089 38.487 -0.294 0.000 1.101 18 N HN 0.675 nan 8.380 nan 0.000 0.488 19 D N 1.390 121.697 120.400 -0.155 0.000 2.339 19 D HA 0.018 4.422 4.640 -0.395 0.000 0.217 19 D C -0.246 176.093 176.300 0.064 0.000 1.050 19 D CA 0.396 54.424 54.000 0.047 0.000 0.856 19 D CB 0.136 40.993 40.800 0.095 0.000 0.922 19 D HN 0.501 nan 8.370 nan 0.000 0.518 20 T N 1.118 115.683 114.554 0.019 0.000 2.849 20 T HA -0.089 4.025 4.350 -0.395 0.000 0.289 20 T C -0.434 174.374 174.700 0.181 0.000 1.010 20 T CA 0.824 62.968 62.100 0.073 0.000 1.161 20 T CB 0.045 68.931 68.868 0.030 0.000 0.989 20 T HN 0.046 nan 8.240 nan 0.000 0.523 21 Y N 4.442 124.761 120.300 0.032 0.000 2.390 21 Y HA 0.400 4.713 4.550 -0.396 0.000 0.324 21 Y C -2.541 173.392 175.900 0.054 0.000 1.151 21 Y CA -2.258 55.873 58.100 0.051 0.000 1.053 21 Y CB 1.095 39.590 38.460 0.059 0.000 1.277 21 Y HN 0.494 nan 8.280 nan 0.000 0.432 22 P HA 0.306 nan 4.420 nan 0.000 0.302 22 P C 0.528 177.781 177.300 -0.077 0.000 1.301 22 P CA -0.407 62.422 63.100 -0.451 0.000 0.745 22 P CB 1.026 32.535 31.700 -0.317 0.000 1.331 23 L N -1.422 119.789 121.223 -0.020 0.000 2.591 23 L HA 0.150 4.253 4.340 -0.395 0.000 0.228 23 L C 0.265 177.142 176.870 0.011 0.000 1.133 23 L CA 0.682 55.530 54.840 0.014 0.000 0.880 23 L CB -0.141 41.931 42.059 0.022 0.000 1.033 23 L HN 0.201 nan 8.230 nan 0.000 0.450 24 S N -0.228 115.479 115.700 0.013 0.000 2.547 24 S HA 0.423 4.656 4.470 -0.395 0.000 0.281 24 S C -2.490 172.125 174.600 0.026 0.000 1.118 24 S CA -0.932 57.283 58.200 0.025 0.000 0.947 24 S CB 2.225 65.449 63.200 0.040 0.000 1.053 24 S HN -0.106 nan 8.310 nan 0.000 0.482 25 P HA 0.148 nan 4.420 nan 0.000 0.261 25 P C -2.649 174.643 177.300 -0.013 0.000 1.173 25 P CA -0.770 62.331 63.100 0.003 0.000 0.760 25 P CB -0.922 30.776 31.700 -0.002 0.000 0.783 26 P HA 0.167 nan 4.420 nan 0.000 0.272 26 P C -0.350 176.844 177.300 -0.178 0.000 1.230 26 P CA 0.133 63.106 63.100 -0.212 0.000 0.788 26 P CB 0.430 31.906 31.700 -0.374 0.000 0.949 27 Q N 2.011 121.683 119.800 -0.214 0.000 2.363 27 Q HA 0.268 4.372 4.340 -0.395 0.000 0.265 27 Q C -0.323 175.575 176.000 -0.170 0.000 1.032 27 Q CA -0.544 55.168 55.803 -0.151 0.000 0.746 27 Q CB 1.317 29.985 28.738 -0.116 0.000 1.237 27 Q HN 0.258 nan 8.270 nan 0.000 0.475 28 R N 1.746 122.165 120.500 -0.135 0.000 2.480 28 R HA 0.076 4.179 4.340 -0.395 0.000 0.303 28 R C 0.287 176.532 176.300 -0.091 0.000 0.985 28 R CA 0.311 56.346 56.100 -0.109 0.000 1.051 28 R CB -0.189 30.065 30.300 -0.077 0.000 0.935 28 R HN 0.617 nan 8.270 nan 0.000 0.410 29 T N 0.644 115.146 114.554 -0.088 0.000 2.927 29 T HA 0.338 4.451 4.350 -0.395 0.000 0.281 29 T C -1.727 172.942 174.700 -0.051 0.000 0.998 29 T CA -1.845 60.213 62.100 -0.070 0.000 1.019 29 T CB 1.503 70.329 68.868 -0.070 0.000 1.061 29 T HN 0.217 nan 8.240 nan 0.000 0.518 30 P HA 0.121 nan 4.420 nan 0.000 0.230 30 P C 1.220 178.505 177.300 -0.026 0.000 1.158 30 P CA 0.523 63.605 63.100 -0.031 0.000 0.769 30 P CB -0.184 31.500 31.700 -0.027 0.000 0.807 31 A N -1.238 121.565 122.820 -0.029 0.000 1.975 31 A HA 0.467 4.551 4.320 -0.395 0.000 0.215 31 A C 1.342 178.915 177.584 -0.017 0.000 1.170 31 A CA 1.523 53.548 52.037 -0.020 0.000 0.656 31 A CB -0.581 18.405 19.000 -0.022 0.000 0.821 31 A HN 0.332 nan 8.150 nan 0.000 0.449 32 G N -1.571 107.212 108.800 -0.029 0.000 2.441 32 G HA2 0.310 4.034 3.960 -0.395 0.000 0.222 32 G HA3 0.310 4.034 3.960 -0.395 0.000 0.222 32 G C -1.201 173.664 174.900 -0.058 0.000 1.254 32 G CA -0.253 44.832 45.100 -0.025 0.000 0.959 32 G HN 0.310 nan 8.290 nan 0.000 0.474 33 I N 0.342 120.875 120.570 -0.062 0.000 2.493 33 I HA 0.615 4.548 4.170 -0.395 0.000 0.298 33 I C -0.068 175.893 176.117 -0.260 0.000 0.998 33 I CA -0.642 60.537 61.300 -0.201 0.000 1.137 33 I CB 1.776 39.626 38.000 -0.249 0.000 1.310 33 I HN 0.411 nan 8.210 nan 0.000 0.445 34 R N 4.485 124.739 120.500 -0.411 0.000 2.337 34 R HA 0.504 4.608 4.340 -0.395 0.000 0.319 34 R C -1.665 174.447 176.300 -0.315 0.000 0.954 34 R CA -0.570 55.394 56.100 -0.227 0.000 0.840 34 R CB 1.551 31.773 30.300 -0.129 0.000 1.164 34 R HN 0.455 nan 8.270 nan 0.000 0.472 35 Y N 1.242 121.645 120.300 0.171 0.000 2.409 35 Y HA 0.372 4.685 4.550 -0.394 0.000 0.339 35 Y C 0.425 176.416 175.900 0.153 0.000 1.033 35 Y CA -1.087 57.122 58.100 0.182 0.000 1.094 35 Y CB 1.123 39.726 38.460 0.239 0.000 1.210 35 Y HN 0.253 nan 8.280 nan 0.000 0.456 36 R N 4.124 124.715 120.500 0.152 0.000 2.370 36 R HA 0.374 4.478 4.340 -0.395 0.000 0.309 36 R C -1.002 175.216 176.300 -0.136 0.000 1.059 36 R CA -0.161 55.781 56.100 -0.264 0.000 0.981 36 R CB -0.779 29.406 30.300 -0.192 0.000 0.972 36 R HN 0.778 nan 8.270 nan 0.000 0.437 37 I N 0.220 120.624 120.570 -0.276 0.000 2.957 37 I HA 0.921 4.854 4.170 -0.395 0.000 0.310 37 I C -0.918 175.121 176.117 -0.130 0.000 1.063 37 I CA -1.256 59.892 61.300 -0.253 0.000 1.033 37 I CB 2.660 40.429 38.000 -0.385 0.000 1.230 37 I HN 0.592 nan 8.210 nan 0.000 0.447 38 A N 3.250 126.028 122.820 -0.070 0.000 2.486 38 A HA 0.765 4.848 4.320 -0.395 0.000 0.300 38 A C -0.818 176.772 177.584 0.009 0.000 1.048 38 A CA -0.595 51.462 52.037 0.033 0.000 0.696 38 A CB 1.718 20.729 19.000 0.019 0.000 1.278 38 A HN 1.081 nan 8.150 nan 0.000 0.405 39 V N 0.183 120.078 119.914 -0.032 0.000 2.630 39 V HA 0.793 4.677 4.120 -0.395 0.000 0.305 39 V C -0.051 176.004 176.094 -0.065 0.000 1.046 39 V CA -0.742 61.479 62.300 -0.131 0.000 0.934 39 V CB 1.389 32.934 31.823 -0.463 0.000 1.003 39 V HN 0.858 nan 8.190 nan 0.000 0.451 40 I N 2.989 123.579 120.570 0.033 0.000 2.412 40 I HA 0.782 4.715 4.170 -0.395 0.000 0.296 40 I C 0.554 176.728 176.117 0.095 0.000 0.987 40 I CA -0.581 60.750 61.300 0.051 0.000 1.180 40 I CB 1.512 39.537 38.000 0.043 0.000 1.340 40 I HN 1.021 nan 8.210 nan 0.000 0.455 41 A N 5.400 128.173 122.820 -0.078 0.000 2.316 41 A HA 0.371 4.455 4.320 -0.395 0.000 0.284 41 A C -0.819 176.598 177.584 -0.278 0.000 1.115 41 A CA -0.398 51.466 52.037 -0.288 0.000 0.812 41 A CB 0.609 19.090 19.000 -0.865 0.000 1.064 41 A HN 0.690 nan 8.150 nan 0.000 0.489 42 D N 2.092 122.339 120.400 -0.255 0.000 2.425 42 D HA 0.413 4.817 4.640 -0.395 0.000 0.240 42 D C 0.073 176.230 176.300 -0.239 0.000 1.080 42 D CA -0.270 53.613 54.000 -0.195 0.000 0.836 42 D CB 1.076 41.816 40.800 -0.099 0.000 1.125 42 D HN 0.371 nan 8.370 nan 0.000 0.525 43 L N 2.813 123.885 121.223 -0.253 0.000 2.667 43 L HA 0.113 4.216 4.340 -0.395 0.000 0.232 43 L C 0.742 177.531 176.870 -0.136 0.000 1.138 43 L CA -0.449 54.248 54.840 -0.238 0.000 0.921 43 L CB -0.189 41.656 42.059 -0.357 0.000 1.180 43 L HN 0.378 nan 8.230 nan 0.000 0.487 44 D N 0.264 120.606 120.400 -0.097 0.000 3.750 44 D HA -0.338 4.066 4.640 -0.395 0.000 0.149 44 D C 1.484 177.778 176.300 -0.010 0.000 0.867 44 D CA 2.545 56.520 54.000 -0.041 0.000 1.010 44 D CB -0.761 40.025 40.800 -0.023 0.000 0.462 44 D HN 0.329 nan 8.370 nan 0.000 0.436 45 T N -1.403 113.160 114.554 0.015 0.000 2.995 45 T HA -0.053 4.060 4.350 -0.395 0.000 0.269 45 T C 1.214 175.950 174.700 0.058 0.000 1.091 45 T CA 1.141 63.275 62.100 0.058 0.000 1.128 45 T CB -0.028 68.874 68.868 0.056 0.000 0.891 45 T HN 0.261 nan 8.240 nan 0.000 0.492 46 E N 2.230 122.435 120.200 0.008 0.000 2.516 46 E HA -0.011 4.102 4.350 -0.395 0.000 0.199 46 E C 2.224 178.783 176.600 -0.069 0.000 1.069 46 E CA 0.723 57.125 56.400 0.005 0.000 0.876 46 E CB -0.271 29.424 29.700 -0.008 0.000 0.843 46 E HN 0.810 nan 8.360 nan 0.000 0.530 47 S N 0.460 116.093 115.700 -0.112 0.000 2.515 47 S HA -0.086 4.147 4.470 -0.395 0.000 0.231 47 S C 1.263 175.885 174.600 0.036 0.000 0.987 47 S CA -0.046 57.998 58.200 -0.260 0.000 0.936 47 S CB -0.188 62.956 63.200 -0.093 0.000 0.766 47 S HN 0.083 nan 8.310 nan 0.000 0.528 48 R N 1.824 122.415 120.500 0.151 0.000 2.458 48 R HA 0.401 4.504 4.340 -0.395 0.000 0.303 48 R C 0.349 176.719 176.300 0.117 0.000 1.013 48 R CA 0.276 56.375 56.100 -0.001 0.000 1.026 48 R CB 0.042 30.361 30.300 0.031 0.000 0.948 48 R HN 0.472 nan 8.270 nan 0.000 0.417 49 A N 3.401 126.210 122.820 -0.019 0.000 2.246 49 A HA 0.109 4.192 4.320 -0.395 0.000 0.291 49 A C 0.585 178.094 177.584 -0.126 0.000 1.103 49 A CA -0.368 51.659 52.037 -0.017 0.000 0.844 49 A CB 1.009 19.954 19.000 -0.091 0.000 1.136 49 A HN 0.884 nan 8.150 nan 0.000 0.500 50 Q N -0.713 119.013 119.800 -0.124 0.000 2.376 50 Q HA 0.052 4.155 4.340 -0.395 0.000 0.206 50 Q C 0.420 176.359 176.000 -0.102 0.000 0.921 50 Q CA 0.363 56.106 55.803 -0.100 0.000 0.911 50 Q CB 0.169 28.860 28.738 -0.079 0.000 1.032 50 Q HN 0.813 nan 8.270 nan 0.000 0.510 51 E N 1.719 121.854 120.200 -0.108 0.000 2.417 51 E HA -0.085 4.029 4.350 -0.395 0.000 0.261 51 E C -0.703 175.837 176.600 -0.100 0.000 1.000 51 E CA -0.127 56.226 56.400 -0.078 0.000 0.919 51 E CB 0.457 30.129 29.700 -0.047 0.000 0.955 51 E HN 0.120 nan 8.360 nan 0.000 0.455 52 E N 4.034 124.188 120.200 -0.077 0.000 2.653 52 E HA -0.230 3.883 4.350 -0.395 0.000 0.264 52 E C -0.425 176.118 176.600 -0.096 0.000 0.949 52 E CA 0.772 57.120 56.400 -0.087 0.000 0.953 52 E CB 0.069 29.742 29.700 -0.045 0.000 0.925 52 E HN 0.754 nan 8.360 nan 0.000 0.475 53 N N 1.930 120.519 118.700 -0.185 0.000 2.710 53 N HA -0.185 4.318 4.740 -0.395 0.000 0.249 53 N C -1.379 174.042 175.510 -0.147 0.000 1.059 53 N CA 0.929 53.876 53.050 -0.173 0.000 0.720 53 N CB -0.610 37.969 38.487 0.153 0.000 0.983 53 N HN 0.308 nan 8.380 nan 0.000 0.544 54 T N -0.183 114.071 114.554 -0.500 0.000 2.829 54 T HA 0.483 4.597 4.350 -0.395 0.000 0.280 54 T C -0.426 173.934 174.700 -0.568 0.000 0.999 54 T CA -0.474 61.473 62.100 -0.256 0.000 0.983 54 T CB 1.417 70.244 68.868 -0.068 0.000 0.968 54 T HN 0.173 nan 8.240 nan 0.000 0.446 55 W N 2.981 124.330 121.300 0.081 0.000 2.781 55 W HA 0.687 5.439 4.660 0.154 0.000 0.345 55 W C -0.917 175.696 176.519 0.157 0.000 1.085 55 W CA -1.245 56.170 57.345 0.116 0.000 1.198 55 W CB 1.863 31.349 29.460 0.042 0.000 1.423 55 W HN 0.691 nan 8.180 nan 0.000 0.532 56 F N 0.172 120.206 119.950 0.140 0.000 2.645 56 F HA 0.734 5.025 4.527 -0.394 0.000 0.310 56 F C -0.674 175.153 175.800 0.045 0.000 1.102 56 F CA -0.813 57.224 58.000 0.062 0.000 0.952 56 F CB 1.675 40.705 39.000 0.050 0.000 1.326 56 F HN 0.132 nan 8.300 nan 0.000 0.456 57 S N 0.900 116.591 115.700 -0.015 0.000 2.851 57 S HA 0.872 5.105 4.470 -0.395 0.000 0.317 57 S C -1.754 172.930 174.600 0.141 0.000 1.144 57 S CA -0.407 57.684 58.200 -0.181 0.000 0.862 57 S CB 1.527 64.612 63.200 -0.192 0.000 1.259 57 S HN 1.153 nan 8.310 nan 0.000 0.564 58 Y N -0.733 119.597 120.300 0.051 0.000 2.624 58 Y HA 0.764 5.080 4.550 -0.391 0.000 0.334 58 Y C -1.817 174.126 175.900 0.072 0.000 1.155 58 Y CA -1.431 56.729 58.100 0.099 0.000 1.046 58 Y CB 0.419 38.962 38.460 0.139 0.000 1.316 58 Y HN 0.419 nan 8.280 nan 0.000 0.457 59 L N 3.309 124.730 121.223 0.329 0.000 2.264 59 L HA 0.431 4.534 4.340 -0.395 0.000 0.289 59 L C -0.216 176.813 176.870 0.265 0.000 1.044 59 L CA -0.770 54.199 54.840 0.215 0.000 0.807 59 L CB 1.261 43.403 42.059 0.140 0.000 1.192 59 L HN 0.741 nan 8.230 nan 0.000 0.425 60 K N 4.787 125.281 120.400 0.157 0.000 2.299 60 K HA 0.319 4.402 4.320 -0.395 0.000 0.268 60 K C -0.590 176.088 176.600 0.129 0.000 1.075 60 K CA -0.492 55.837 56.287 0.070 0.000 0.936 60 K CB 0.439 32.805 32.500 -0.225 0.000 1.228 60 K HN 0.490 nan 8.250 nan 0.000 0.454 61 K N 1.798 122.320 120.400 0.203 0.000 2.143 61 K HA 0.449 4.532 4.320 -0.395 0.000 0.272 61 K C 0.176 176.970 176.600 0.323 0.000 1.001 61 K CA -0.688 55.712 56.287 0.188 0.000 0.915 61 K CB 1.780 34.314 32.500 0.057 0.000 1.047 61 K HN 0.702 nan 8.250 nan 0.000 0.458 62 G N 0.949 109.792 108.800 0.072 0.000 2.911 62 G HA2 0.455 4.178 3.960 -0.395 0.000 0.299 62 G HA3 0.455 4.178 3.960 -0.395 0.000 0.299 62 G C -1.854 172.750 174.900 -0.494 0.000 1.283 62 G CA -0.470 44.498 45.100 -0.220 0.000 0.805 62 G HN 0.424 nan 8.290 nan 0.000 0.548 63 Y N -1.073 119.037 120.300 -0.318 0.000 2.485 63 Y HA 0.695 5.010 4.550 -0.393 0.000 0.345 63 Y C -0.279 175.498 175.900 -0.206 0.000 0.998 63 Y CA -0.639 57.353 58.100 -0.180 0.000 1.059 63 Y CB 2.664 41.059 38.460 -0.108 0.000 1.234 63 Y HN 0.423 nan 8.280 nan 0.000 0.461 64 L N 3.375 124.666 121.223 0.114 0.000 2.343 64 L HA 0.594 4.698 4.340 -0.395 0.000 0.278 64 L C -0.636 176.363 176.870 0.216 0.000 0.996 64 L CA -0.433 54.485 54.840 0.130 0.000 0.831 64 L CB 1.192 43.368 42.059 0.194 0.000 1.232 64 L HN 0.798 nan 8.230 nan 0.000 0.413 65 T N 3.226 117.853 114.554 0.122 0.000 2.824 65 T HA 0.612 4.725 4.350 -0.395 0.000 0.280 65 T C -0.475 174.288 174.700 0.105 0.000 0.995 65 T CA -0.752 61.403 62.100 0.093 0.000 1.009 65 T CB 1.433 70.316 68.868 0.026 0.000 0.955 65 T HN 0.570 nan 8.240 nan 0.000 0.452 66 L N 1.347 122.639 121.223 0.115 0.000 2.346 66 L HA 0.786 4.889 4.340 -0.395 0.000 0.276 66 L C 0.179 177.080 176.870 0.051 0.000 1.006 66 L CA -0.966 53.925 54.840 0.087 0.000 0.817 66 L CB 1.935 44.053 42.059 0.099 0.000 1.272 66 L HN 0.827 nan 8.230 nan 0.000 0.421 67 S N 0.671 116.394 115.700 0.039 0.000 2.559 67 S HA -0.032 4.201 4.470 -0.395 0.000 0.282 67 S C 0.722 175.336 174.600 0.022 0.000 1.336 67 S CA 0.147 58.361 58.200 0.024 0.000 1.037 67 S CB 0.377 63.592 63.200 0.025 0.000 0.853 67 S HN 0.892 nan 8.310 nan 0.000 0.523 68 D N 0.958 121.365 120.400 0.011 0.000 2.347 68 D HA -0.107 4.296 4.640 -0.395 0.000 0.213 68 D C 1.669 177.974 176.300 0.010 0.000 0.985 68 D CA 0.945 54.950 54.000 0.008 0.000 0.879 68 D CB -0.478 40.321 40.800 -0.001 0.000 0.919 68 D HN 0.651 nan 8.370 nan 0.000 0.526 69 S N 0.196 115.903 115.700 0.012 0.000 2.489 69 S HA 0.158 4.391 4.470 -0.395 0.000 0.228 69 S C 1.917 176.529 174.600 0.020 0.000 0.995 69 S CA 0.514 58.722 58.200 0.014 0.000 0.934 69 S CB -0.682 62.527 63.200 0.015 0.000 0.771 69 S HN 0.474 nan 8.310 nan 0.000 0.522 70 G N 2.119 110.934 108.800 0.025 0.000 2.323 70 G HA2 -0.221 3.502 3.960 -0.395 0.000 0.292 70 G HA3 -0.221 3.502 3.960 -0.395 0.000 0.292 70 G C 0.096 175.019 174.900 0.038 0.000 1.040 70 G CA 0.476 45.594 45.100 0.031 0.000 0.942 70 G HN 0.658 nan 8.290 nan 0.000 0.506 71 D N -0.922 119.503 120.400 0.042 0.000 2.407 71 D HA 0.141 4.545 4.640 -0.395 0.000 0.208 71 D C 0.909 177.248 176.300 0.065 0.000 1.083 71 D CA 0.503 54.534 54.000 0.052 0.000 0.844 71 D CB 0.867 41.693 40.800 0.044 0.000 0.967 71 D HN 0.309 nan 8.370 nan 0.000 0.506 72 K N 0.900 121.338 120.400 0.062 0.000 2.542 72 K HA 0.443 4.526 4.320 -0.395 0.000 0.259 72 K C -1.641 175.001 176.600 0.070 0.000 0.932 72 K CA -0.616 55.712 56.287 0.069 0.000 0.820 72 K CB 3.434 35.968 32.500 0.057 0.000 1.345 72 K HN -0.221 nan 8.250 nan 0.000 0.432 73 V N 1.540 121.503 119.914 0.081 0.000 2.638 73 V HA 0.752 4.635 4.120 -0.395 0.000 0.306 73 V C -0.712 175.426 176.094 0.073 0.000 1.052 73 V CA -0.798 61.551 62.300 0.082 0.000 0.885 73 V CB 1.818 33.696 31.823 0.091 0.000 0.999 73 V HN 0.893 nan 8.190 nan 0.000 0.424 74 A N 4.180 127.032 122.820 0.054 0.000 2.413 74 A HA 0.978 5.061 4.320 -0.395 0.000 0.307 74 A C -1.329 176.245 177.584 -0.017 0.000 1.087 74 A CA -0.636 51.418 52.037 0.028 0.000 0.750 74 A CB 2.147 21.159 19.000 0.020 0.000 1.296 74 A HN 0.721 nan 8.150 nan 0.000 0.423 75 V N 2.132 122.004 119.914 -0.070 0.000 2.638 75 V HA 0.530 4.413 4.120 -0.395 0.000 0.306 75 V C -0.658 175.237 176.094 -0.330 0.000 1.052 75 V CA -0.564 61.587 62.300 -0.248 0.000 0.885 75 V CB 1.682 33.334 31.823 -0.285 0.000 0.999 75 V HN 1.037 nan 8.190 nan 0.000 0.424 76 E N 3.023 122.962 120.200 -0.435 0.000 2.343 76 E HA 0.600 4.713 4.350 -0.395 0.000 0.270 76 E C -1.984 174.357 176.600 -0.431 0.000 0.895 76 E CA -0.964 55.245 56.400 -0.319 0.000 0.767 76 E CB 2.572 32.233 29.700 -0.065 0.000 1.248 76 E HN 0.543 nan 8.360 nan 0.000 0.440 77 W N 0.960 122.310 121.300 0.083 0.000 2.736 77 W HA 0.287 4.711 4.660 -0.393 0.000 0.335 77 W C -0.685 175.876 176.519 0.069 0.000 1.059 77 W CA -0.703 56.678 57.345 0.059 0.000 1.226 77 W CB 1.486 30.967 29.460 0.035 0.000 1.416 77 W HN 0.371 nan 8.180 nan 0.000 0.505 78 D N 1.714 122.313 120.400 0.331 0.000 2.449 78 D HA -0.043 4.360 4.640 -0.395 0.000 0.236 78 D C 1.412 177.817 176.300 0.174 0.000 1.149 78 D CA 0.134 54.261 54.000 0.210 0.000 0.878 78 D CB 0.871 41.771 40.800 0.167 0.000 1.198 78 D HN 0.472 nan 8.370 nan 0.000 0.446 79 K N 0.519 120.984 120.400 0.109 0.000 2.148 79 K HA -0.073 4.010 4.320 -0.395 0.000 0.204 79 K C 0.565 177.179 176.600 0.024 0.000 1.050 79 K CA 0.773 57.102 56.287 0.069 0.000 0.942 79 K CB 0.307 32.833 32.500 0.044 0.000 0.724 79 K HN 0.358 nan 8.250 nan 0.000 0.446 80 D N -0.011 120.383 120.400 -0.010 0.000 2.727 80 D HA 0.167 4.570 4.640 -0.395 0.000 0.264 80 D C -1.056 175.208 176.300 -0.061 0.000 1.101 80 D CA -0.662 53.269 54.000 -0.114 0.000 1.122 80 D CB 1.615 42.272 40.800 -0.238 0.000 1.390 80 D HN 0.311 nan 8.370 nan 0.000 0.606 81 H N -2.083 116.945 119.070 -0.069 0.000 2.747 81 H HA 0.628 4.948 4.556 -0.394 0.000 0.371 81 H C -0.214 175.104 175.328 -0.017 0.000 1.161 81 H CA -1.029 54.994 56.048 -0.043 0.000 1.167 81 H CB 1.157 30.834 29.762 -0.142 0.000 1.732 81 H HN 0.357 nan 8.280 nan 0.000 0.544 82 G N 1.002 109.925 108.800 0.205 0.000 2.415 82 G HA2 0.396 4.120 3.960 -0.395 0.000 0.269 82 G HA3 0.396 4.120 3.960 -0.395 0.000 0.269 82 G C -0.227 174.847 174.900 0.290 0.000 1.209 82 G CA -0.520 44.679 45.100 0.165 0.000 0.835 82 G HN 0.461 nan 8.290 nan 0.000 0.534 83 V N 1.966 122.010 119.914 0.217 0.000 2.785 83 V HA 0.428 4.311 4.120 -0.395 0.000 0.300 83 V C 0.247 176.459 176.094 0.198 0.000 1.062 83 V CA -0.475 61.987 62.300 0.270 0.000 1.029 83 V CB 1.489 33.397 31.823 0.141 0.000 1.024 83 V HN 0.584 nan 8.190 nan 0.000 0.477 84 L N 3.409 124.767 121.223 0.224 0.000 2.406 84 L HA 0.553 4.656 4.340 -0.395 0.000 0.272 84 L C -0.325 176.604 176.870 0.099 0.000 0.980 84 L CA -0.035 54.874 54.840 0.115 0.000 0.831 84 L CB 1.707 43.815 42.059 0.081 0.000 1.253 84 L HN 0.711 nan 8.230 nan 0.000 0.406 85 E N 2.079 122.291 120.200 0.020 0.000 2.244 85 E HA 0.662 4.775 4.350 -0.395 0.000 0.266 85 E C -1.397 175.128 176.600 -0.124 0.000 0.914 85 E CA -0.720 55.667 56.400 -0.023 0.000 0.794 85 E CB 2.459 32.124 29.700 -0.059 0.000 1.210 85 E HN 0.358 nan 8.360 nan 0.000 0.414 86 S N 0.064 115.687 115.700 -0.127 0.000 2.541 86 S HA 0.281 4.514 4.470 -0.395 0.000 0.271 86 S C -0.726 173.864 174.600 -0.018 0.000 1.133 86 S CA -0.606 57.536 58.200 -0.097 0.000 0.876 86 S CB 0.765 63.934 63.200 -0.052 0.000 1.105 86 S HN 0.573 nan 8.310 nan 0.000 0.470 87 H N 2.384 121.648 119.070 0.324 0.000 2.542 87 H HA 0.326 4.642 4.556 -0.400 0.000 0.283 87 H C -0.349 175.206 175.328 0.378 0.000 1.059 87 H CA -0.108 56.192 56.048 0.419 0.000 1.162 87 H CB 0.376 30.289 29.762 0.252 0.000 1.539 87 H HN 0.254 nan 8.280 nan 0.000 0.543 88 L N 1.465 122.865 121.223 0.296 0.000 2.317 88 L HA 0.660 4.763 4.340 -0.395 0.000 0.281 88 L C -0.568 176.167 176.870 -0.225 0.000 1.024 88 L CA -0.568 54.329 54.840 0.095 0.000 0.810 88 L CB 1.278 43.435 42.059 0.163 0.000 1.240 88 L HN 0.094 nan 8.230 nan 0.000 0.427 89 A N 3.999 126.623 122.820 -0.327 0.000 2.574 89 A HA 0.508 4.591 4.320 -0.395 0.000 0.297 89 A C -2.167 175.295 177.584 -0.204 0.000 1.062 89 A CA -0.500 51.218 52.037 -0.532 0.000 0.686 89 A CB 0.847 19.126 19.000 -1.202 0.000 1.285 89 A HN 0.687 nan 8.150 nan 0.000 0.403 90 Y N 1.937 122.081 120.300 -0.260 0.000 2.331 90 Y HA 0.509 4.758 4.550 -0.503 0.000 0.338 90 Y C 0.662 176.475 175.900 -0.146 0.000 0.976 90 Y CA -0.084 57.918 58.100 -0.164 0.000 1.137 90 Y CB 0.970 39.347 38.460 -0.137 0.000 1.172 90 Y HN 0.854 nan 8.280 nan 0.000 0.478 91 K N 5.121 125.204 120.400 -0.529 0.000 3.148 91 K HA -0.239 3.844 4.320 -0.395 0.000 0.267 91 K C 0.869 177.381 176.600 -0.146 0.000 0.996 91 K CA 0.957 57.025 56.287 -0.365 0.000 0.737 91 K CB -1.546 30.709 32.500 -0.409 0.000 1.308 91 K HN 1.320 nan 8.250 nan 0.000 0.470 92 G N -0.428 108.309 108.800 -0.105 0.000 2.184 92 G HA2 -0.364 3.359 3.960 -0.395 0.000 0.264 92 G HA3 -0.364 3.359 3.960 -0.395 0.000 0.264 92 G C -0.034 174.881 174.900 0.024 0.000 0.975 92 G CA 0.850 45.978 45.100 0.047 0.000 0.642 92 G HN 0.422 nan 8.290 nan 0.000 0.536 93 R N -0.317 120.062 120.500 -0.202 0.000 2.599 93 R HA 0.671 4.774 4.340 -0.395 0.000 0.295 93 R C 0.314 176.295 176.300 -0.532 0.000 0.963 93 R CA 0.136 56.083 56.100 -0.254 0.000 0.883 93 R CB 2.124 32.391 30.300 -0.055 0.000 1.171 93 R HN 0.555 nan 8.270 nan 0.000 0.450 94 G N 0.865 109.271 108.800 -0.657 0.000 2.684 94 G HA2 0.440 4.163 3.960 -0.395 0.000 0.290 94 G HA3 0.440 4.163 3.960 -0.395 0.000 0.290 94 G C -0.257 174.574 174.900 -0.115 0.000 1.425 94 G CA -0.673 44.159 45.100 -0.447 0.000 0.822 94 G HN 0.497 nan 8.290 nan 0.000 0.482 95 M N -0.633 118.959 119.600 -0.013 0.000 2.751 95 M HA -0.130 4.114 4.480 -0.395 0.000 0.199 95 M C 0.056 176.337 176.300 -0.033 0.000 0.550 95 M CA 0.823 56.121 55.300 -0.003 0.000 0.640 95 M CB -1.819 30.781 32.600 0.000 0.000 2.351 95 M HN 0.753 nan 8.290 nan 0.000 0.613 96 E N 1.343 121.530 120.200 -0.021 0.000 1.892 96 E HA 0.354 4.467 4.350 -0.395 0.000 0.271 96 E C 0.058 176.649 176.600 -0.015 0.000 1.146 96 E CA -0.259 56.118 56.400 -0.038 0.000 1.096 96 E CB 0.205 29.884 29.700 -0.035 0.000 1.155 96 E HN 0.513 nan 8.360 nan 0.000 0.458 97 L N 2.477 123.688 121.223 -0.019 0.000 2.407 97 L HA 0.016 4.119 4.340 -0.395 0.000 0.282 97 L C 1.446 178.336 176.870 0.035 0.000 1.110 97 L CA -0.132 54.725 54.840 0.028 0.000 0.863 97 L CB 0.448 42.519 42.059 0.020 0.000 1.207 97 L HN 0.400 nan 8.230 nan 0.000 0.454 98 S N 0.153 115.888 115.700 0.058 0.000 2.527 98 S HA 0.083 4.316 4.470 -0.395 0.000 0.222 98 S C 0.326 174.999 174.600 0.122 0.000 0.985 98 S CA -0.135 58.111 58.200 0.075 0.000 0.921 98 S CB 0.212 63.447 63.200 0.059 0.000 0.772 98 S HN 0.694 nan 8.310 nan 0.000 0.529 99 D N -0.837 119.642 120.400 0.132 0.000 2.665 99 D HA 0.618 5.021 4.640 -0.395 0.000 0.287 99 D C -2.135 174.258 176.300 0.154 0.000 1.266 99 D CA -0.621 53.475 54.000 0.162 0.000 0.830 99 D CB 1.701 42.626 40.800 0.207 0.000 1.356 99 D HN 0.093 nan 8.370 nan 0.000 0.437 100 L N 1.566 122.882 121.223 0.155 0.000 2.431 100 L HA 0.795 4.898 4.340 -0.395 0.000 0.266 100 L C -1.471 175.504 176.870 0.176 0.000 0.978 100 L CA -0.559 54.372 54.840 0.152 0.000 0.822 100 L CB 1.654 43.777 42.059 0.106 0.000 1.310 100 L HN 0.513 nan 8.230 nan 0.000 0.409 101 I N 3.061 123.762 120.570 0.218 0.000 2.842 101 I HA 0.506 4.439 4.170 -0.395 0.000 0.297 101 I C -1.371 174.928 176.117 0.304 0.000 1.380 101 I CA -0.450 61.005 61.300 0.258 0.000 1.018 101 I CB 2.454 40.618 38.000 0.274 0.000 1.311 101 I HN 0.249 nan 8.210 nan 0.000 0.439 102 V N 6.926 127.030 119.914 0.317 0.000 2.406 102 V HA 0.429 4.312 4.120 -0.395 0.000 0.272 102 V C -0.786 175.543 176.094 0.392 0.000 1.043 102 V CA -0.246 62.250 62.300 0.326 0.000 0.915 102 V CB 0.956 33.028 31.823 0.414 0.000 0.988 102 V HN 0.484 nan 8.190 nan 0.000 0.466 103 F N 5.146 125.249 119.950 0.255 0.000 2.561 103 F HA 0.506 4.797 4.527 -0.393 0.000 0.313 103 F C 0.334 176.215 175.800 0.134 0.000 1.126 103 F CA -0.888 57.266 58.000 0.257 0.000 0.918 103 F CB 1.394 40.555 39.000 0.269 0.000 1.199 103 F HN 0.594 nan 8.300 nan 0.000 0.444 104 N N 3.962 122.212 118.700 -0.751 0.000 2.725 104 N HA -0.163 4.340 4.740 -0.395 0.000 0.249 104 N C 0.605 175.805 175.510 -0.517 0.000 1.103 104 N CA 1.586 53.980 53.050 -1.092 0.000 0.707 104 N CB -1.089 36.815 38.487 -0.972 0.000 1.043 104 N HN 1.708 nan 8.380 nan 0.000 0.553 105 G N -1.098 107.519 108.800 -0.305 0.000 2.160 105 G HA2 -0.315 3.408 3.960 -0.395 0.000 0.244 105 G HA3 -0.315 3.408 3.960 -0.395 0.000 0.244 105 G C -0.220 174.611 174.900 -0.115 0.000 1.022 105 G CA 0.821 45.829 45.100 -0.153 0.000 0.741 105 G HN 0.641 nan 8.290 nan 0.000 0.508 106 K N -1.295 119.038 120.400 -0.112 0.000 2.527 106 K HA 0.617 4.700 4.320 -0.395 0.000 0.260 106 K C -1.036 175.416 176.600 -0.246 0.000 0.937 106 K CA -1.138 55.012 56.287 -0.229 0.000 0.826 106 K CB 2.180 34.434 32.500 -0.409 0.000 1.359 106 K HN 0.072 nan 8.250 nan 0.000 0.434 107 L N 2.618 123.668 121.223 -0.288 0.000 2.290 107 L HA 0.377 4.481 4.340 -0.395 0.000 0.284 107 L C -1.517 175.162 176.870 -0.319 0.000 1.078 107 L CA 0.162 54.905 54.840 -0.163 0.000 0.815 107 L CB 0.116 42.141 42.059 -0.056 0.000 1.162 107 L HN 0.438 nan 8.230 nan 0.000 0.435 108 Y N 2.990 123.359 120.300 0.116 0.000 2.409 108 Y HA 0.605 4.915 4.550 -0.400 0.000 0.343 108 Y C 0.352 176.345 175.900 0.155 0.000 0.973 108 Y CA -0.332 57.852 58.100 0.140 0.000 1.064 108 Y CB 2.257 40.807 38.460 0.150 0.000 1.207 108 Y HN 0.586 nan 8.280 nan 0.000 0.452 109 S N 1.023 116.932 115.700 0.348 0.000 2.726 109 S HA 0.819 5.053 4.470 -0.395 0.000 0.308 109 S C -1.645 173.141 174.600 0.310 0.000 1.115 109 S CA -0.646 57.722 58.200 0.280 0.000 0.965 109 S CB 1.597 64.919 63.200 0.205 0.000 1.145 109 S HN 0.479 nan 8.310 nan 0.000 0.532 110 V N 1.903 121.955 119.914 0.230 0.000 2.686 110 V HA 0.512 4.395 4.120 -0.395 0.000 0.306 110 V C -1.740 174.445 176.094 0.152 0.000 1.065 110 V CA -0.721 61.683 62.300 0.173 0.000 0.894 110 V CB 2.053 33.935 31.823 0.097 0.000 1.004 110 V HN 0.958 nan 8.190 nan 0.000 0.424 111 D N 3.855 124.344 120.400 0.149 0.000 2.274 111 D HA 0.274 4.677 4.640 -0.395 0.000 0.239 111 D C 0.636 176.934 176.300 -0.003 0.000 1.104 111 D CA -0.226 53.846 54.000 0.121 0.000 0.840 111 D CB 1.882 42.843 40.800 0.268 0.000 1.100 111 D HN 0.747 nan 8.370 nan 0.000 0.477 112 D N 3.001 123.378 120.400 -0.038 0.000 2.363 112 D HA -0.088 4.315 4.640 -0.395 0.000 0.226 112 D C 0.949 177.155 176.300 -0.156 0.000 1.020 112 D CA 0.539 54.468 54.000 -0.119 0.000 0.892 112 D CB 0.303 41.032 40.800 -0.119 0.000 0.900 112 D HN 0.172 nan 8.370 nan 0.000 0.531 113 R N -0.179 120.252 120.500 -0.115 0.000 2.102 113 R HA 0.097 4.200 4.340 -0.395 0.000 0.208 113 R C 2.167 178.349 176.300 -0.196 0.000 1.131 113 R CA 1.613 57.636 56.100 -0.129 0.000 1.054 113 R CB -1.424 28.850 30.300 -0.043 0.000 0.954 113 R HN 0.423 nan 8.270 nan 0.000 0.465 114 T N -1.836 112.645 114.554 -0.122 0.000 3.129 114 T HA 0.142 4.255 4.350 -0.395 0.000 0.251 114 T C 1.421 176.008 174.700 -0.187 0.000 1.117 114 T CA 0.713 62.735 62.100 -0.131 0.000 1.034 114 T CB 0.076 68.906 68.868 -0.064 0.000 0.968 114 T HN 0.439 nan 8.240 nan 0.000 0.526 115 G N 1.017 109.710 108.800 -0.179 0.000 2.216 115 G HA2 -0.270 3.453 3.960 -0.395 0.000 0.269 115 G HA3 -0.270 3.453 3.960 -0.395 0.000 0.269 115 G C 0.181 174.985 174.900 -0.159 0.000 0.981 115 G CA 0.332 45.349 45.100 -0.138 0.000 0.658 115 G HN 0.710 nan 8.290 nan 0.000 0.539 116 V N 0.893 120.672 119.914 -0.224 0.000 2.508 116 V HA 0.371 4.254 4.120 -0.395 0.000 0.281 116 V C 1.018 176.903 176.094 -0.348 0.000 1.041 116 V CA -0.458 61.619 62.300 -0.371 0.000 1.016 116 V CB 1.675 33.136 31.823 -0.602 0.000 0.984 116 V HN 0.178 nan 8.190 nan 0.000 0.478 117 V N 6.599 126.382 119.914 -0.218 0.000 2.461 117 V HA 0.288 4.171 4.120 -0.395 0.000 0.275 117 V C -0.496 175.666 176.094 0.113 0.000 1.047 117 V CA -0.254 62.046 62.300 0.000 0.000 0.955 117 V CB 0.652 32.503 31.823 0.048 0.000 0.988 117 V HN 0.683 nan 8.190 nan 0.000 0.471 118 Y N 2.780 123.275 120.300 0.326 0.000 2.409 118 Y HA 0.407 4.692 4.550 -0.443 0.000 0.339 118 Y C 0.405 176.545 175.900 0.401 0.000 1.033 118 Y CA -0.507 57.785 58.100 0.321 0.000 1.094 118 Y CB 1.500 40.072 38.460 0.187 0.000 1.210 118 Y HN 0.488 nan 8.280 nan 0.000 0.456 119 Q N 3.817 123.899 119.800 0.470 0.000 2.296 119 Q HA 0.402 4.505 4.340 -0.395 0.000 0.257 119 Q C -1.053 174.961 176.000 0.024 0.000 0.942 119 Q CA -0.411 55.416 55.803 0.040 0.000 0.939 119 Q CB 0.648 29.324 28.738 -0.104 0.000 1.198 119 Q HN 0.686 nan 8.270 nan 0.000 0.429 120 I N 4.916 125.447 120.570 -0.066 0.000 2.322 120 I HA 0.096 4.029 4.170 -0.395 0.000 0.292 120 I C -0.005 176.080 176.117 -0.053 0.000 1.060 120 I CA 0.014 61.300 61.300 -0.025 0.000 1.309 120 I CB 0.509 38.505 38.000 -0.007 0.000 1.415 120 I HN 0.546 nan 8.210 nan 0.000 0.492 121 E N 5.558 125.747 120.200 -0.018 0.000 2.255 121 E HA 0.593 4.706 4.350 -0.395 0.000 0.256 121 E C 0.437 177.042 176.600 0.008 0.000 0.887 121 E CA -0.689 55.702 56.400 -0.015 0.000 0.782 121 E CB 1.725 31.415 29.700 -0.017 0.000 1.214 121 E HN 0.743 nan 8.360 nan 0.000 0.417 122 G N 4.000 112.806 108.800 0.011 0.000 4.026 122 G HA2 -0.445 3.278 3.960 -0.395 0.000 0.309 122 G HA3 -0.445 3.278 3.960 -0.395 0.000 0.309 122 G C 0.817 175.737 174.900 0.033 0.000 1.411 122 G CA 1.006 46.119 45.100 0.022 0.000 1.037 122 G HN 1.378 nan 8.290 nan 0.000 0.687 123 S N -0.283 115.437 115.700 0.034 0.000 2.976 123 S HA 0.537 4.770 4.470 -0.395 0.000 0.252 123 S C -0.114 174.505 174.600 0.032 0.000 0.940 123 S CA 0.781 59.007 58.200 0.042 0.000 1.283 123 S CB 0.621 63.846 63.200 0.042 0.000 1.194 123 S HN 1.352 nan 8.310 nan 0.000 0.662 124 K N 1.108 121.524 120.400 0.026 0.000 2.385 124 K HA 0.927 5.010 4.320 -0.395 0.000 0.248 124 K C -0.715 175.890 176.600 0.008 0.000 0.955 124 K CA -0.596 55.699 56.287 0.015 0.000 0.816 124 K CB 1.359 33.884 32.500 0.041 0.000 1.250 124 K HN 0.172 nan 8.250 nan 0.000 0.434 125 A N 1.615 124.413 122.820 -0.038 0.000 2.274 125 A HA 0.561 4.644 4.320 -0.395 0.000 0.309 125 A C -0.735 176.957 177.584 0.179 0.000 1.226 125 A CA -0.828 51.195 52.037 -0.023 0.000 0.853 125 A CB 0.539 19.263 19.000 -0.461 0.000 1.146 125 A HN 0.471 nan 8.150 nan 0.000 0.518 126 V N 5.846 125.927 119.914 0.279 0.000 2.318 126 V HA 0.267 4.151 4.120 -0.395 0.000 0.271 126 V C -2.127 174.218 176.094 0.418 0.000 1.030 126 V CA -1.654 60.823 62.300 0.295 0.000 0.844 126 V CB 1.077 33.016 31.823 0.193 0.000 1.015 126 V HN 0.802 nan 8.190 nan 0.000 0.460 127 P HA -0.098 nan 4.420 nan 0.000 0.256 127 P C -0.277 177.160 177.300 0.229 0.000 1.173 127 P CA 0.496 63.698 63.100 0.169 0.000 0.768 127 P CB 0.628 32.386 31.700 0.098 0.000 0.758 128 W N 6.748 128.057 121.300 0.016 0.000 3.008 128 W HA 0.156 4.576 4.660 -0.400 0.000 0.273 128 W C -0.191 176.301 176.519 -0.044 0.000 1.012 128 W CA 0.939 58.316 57.345 0.054 0.000 1.885 128 W CB -0.245 29.332 29.460 0.195 0.000 1.150 128 W HN 0.220 nan 8.180 nan 0.000 0.564 129 V N 0.667 120.335 119.914 -0.411 0.000 3.074 129 V HA 0.613 4.496 4.120 -0.395 0.000 0.314 129 V C -0.929 174.953 176.094 -0.354 0.000 1.117 129 V CA -1.301 60.660 62.300 -0.565 0.000 1.014 129 V CB 2.084 33.371 31.823 -0.894 0.000 1.057 129 V HN 0.093 nan 8.190 nan 0.000 0.438 130 I N 2.483 122.863 120.570 -0.317 0.000 2.466 130 I HA 0.574 4.508 4.170 -0.395 0.000 0.289 130 I C -1.381 174.591 176.117 -0.242 0.000 1.026 130 I CA -0.918 60.233 61.300 -0.249 0.000 1.078 130 I CB 1.508 39.390 38.000 -0.196 0.000 1.249 130 I HN 0.707 nan 8.210 nan 0.000 0.429 131 L N 6.989 128.083 121.223 -0.215 0.000 2.276 131 L HA 0.390 4.493 4.340 -0.395 0.000 0.286 131 L C 0.394 177.178 176.870 -0.144 0.000 1.024 131 L CA -0.325 54.388 54.840 -0.211 0.000 0.826 131 L CB 1.493 43.400 42.059 -0.254 0.000 1.211 131 L HN 0.557 nan 8.230 nan 0.000 0.422 132 S N 1.615 117.235 115.700 -0.134 0.000 2.560 132 S HA 0.006 4.239 4.470 -0.395 0.000 0.284 132 S C 0.085 174.601 174.600 -0.139 0.000 1.327 132 S CA -0.482 57.630 58.200 -0.145 0.000 1.055 132 S CB 0.444 63.545 63.200 -0.165 0.000 0.868 132 S HN 0.604 nan 8.310 nan 0.000 0.506 133 D N 2.678 122.998 120.400 -0.133 0.000 2.362 133 D HA 0.453 4.856 4.640 -0.395 0.000 0.238 133 D C 1.267 177.420 176.300 -0.246 0.000 1.212 133 D CA 1.566 55.529 54.000 -0.063 0.000 0.902 133 D CB 0.352 41.070 40.800 -0.137 0.000 1.180 133 D HN 0.875 nan 8.370 nan 0.000 0.445 134 G N 2.352 111.011 108.800 -0.234 0.000 2.583 134 G HA2 -0.336 3.387 3.960 -0.395 0.000 0.292 134 G HA3 -0.336 3.387 3.960 -0.395 0.000 0.292 134 G C 0.490 174.677 174.900 -1.189 0.000 1.203 134 G CA 0.832 45.570 45.100 -0.603 0.000 0.987 134 G HN 0.720 nan 8.290 nan 0.000 0.554 135 D N 0.833 120.390 120.400 -1.404 0.000 2.319 135 D HA 0.428 4.831 4.640 -0.395 0.000 0.230 135 D C 1.664 177.200 176.300 -1.273 0.000 1.094 135 D CA 1.138 54.153 54.000 -1.642 0.000 0.856 135 D CB -0.128 39.888 40.800 -1.307 0.000 0.915 135 D HN 2.144 nan 8.370 nan 0.000 0.517 136 G N -0.101 108.002 108.800 -1.161 0.000 2.176 136 G HA2 -0.274 3.449 3.960 -0.395 0.000 0.232 136 G HA3 -0.274 3.449 3.960 -0.395 0.000 0.232 136 G C 0.882 175.489 174.900 -0.488 0.000 0.986 136 G CA 0.405 44.916 45.100 -0.982 0.000 0.643 136 G HN 0.660 nan 8.290 nan 0.000 0.522 137 T N -1.767 112.527 114.554 -0.432 0.000 3.182 137 T HA 0.608 4.721 4.350 -0.395 0.000 0.277 137 T C 0.404 174.968 174.700 -0.226 0.000 1.013 137 T CA 0.324 62.257 62.100 -0.278 0.000 0.900 137 T CB 0.997 69.721 68.868 -0.240 0.000 1.098 137 T HN 0.612 nan 8.240 nan 0.000 0.543 138 V N 1.861 121.627 119.914 -0.246 0.000 2.509 138 V HA 0.297 4.181 4.120 -0.395 0.000 0.284 138 V C 1.415 177.415 176.094 -0.158 0.000 1.047 138 V CA -0.547 61.636 62.300 -0.194 0.000 0.952 138 V CB 1.616 33.309 31.823 -0.217 0.000 0.988 138 V HN 0.398 nan 8.190 nan 0.000 0.469 139 E N 2.004 122.136 120.200 -0.113 0.000 2.153 139 E HA -0.129 3.985 4.350 -0.395 0.000 0.194 139 E C 1.013 177.559 176.600 -0.091 0.000 0.988 139 E CA 0.803 57.158 56.400 -0.074 0.000 0.811 139 E CB 0.256 29.941 29.700 -0.025 0.000 0.746 139 E HN 0.499 nan 8.360 nan 0.000 0.466 140 K N 0.477 120.788 120.400 -0.148 0.000 2.126 140 K HA 0.203 4.286 4.320 -0.395 0.000 0.257 140 K C -0.083 176.300 176.600 -0.362 0.000 1.007 140 K CA -0.144 55.957 56.287 -0.310 0.000 0.928 140 K CB 1.139 33.463 32.500 -0.294 0.000 1.013 140 K HN -0.029 nan 8.250 nan 0.000 0.473 141 G N 2.244 110.711 108.800 -0.555 0.000 2.372 141 G HA2 0.180 3.904 3.960 -0.395 0.000 0.283 141 G HA3 0.180 3.904 3.960 -0.395 0.000 0.283 141 G C -0.784 173.943 174.900 -0.288 0.000 1.177 141 G CA -0.565 44.310 45.100 -0.376 0.000 0.842 141 G HN 0.554 nan 8.290 nan 0.000 0.503 142 F N 2.051 121.809 119.950 -0.321 0.000 2.590 142 F HA 0.107 4.395 4.527 -0.399 0.000 0.389 142 F C 1.317 176.956 175.800 -0.268 0.000 1.049 142 F CA 0.057 57.885 58.000 -0.286 0.000 1.199 142 F CB 0.620 39.474 39.000 -0.244 0.000 1.058 142 F HN 0.292 nan 8.300 nan 0.000 0.556 143 K N 6.619 126.511 120.400 -0.847 0.000 2.199 143 K HA 0.243 4.326 4.320 -0.395 0.000 0.226 143 K C 0.118 176.131 176.600 -0.978 0.000 1.237 143 K CA -0.128 55.714 56.287 -0.741 0.000 1.170 143 K CB -0.416 31.720 32.500 -0.607 0.000 1.418 143 K HN 0.688 nan 8.250 nan 0.000 0.255 144 A N 1.986 124.362 122.820 -0.741 0.000 2.477 144 A HA 0.028 4.111 4.320 -0.395 0.000 0.246 144 A C 0.703 178.150 177.584 -0.229 0.000 1.078 144 A CA 0.072 51.848 52.037 -0.436 0.000 0.770 144 A CB 0.338 19.310 19.000 -0.046 0.000 1.011 144 A HN 0.561 nan 8.150 nan 0.000 0.494 145 E N 1.048 121.158 120.200 -0.150 0.000 2.441 145 E HA 0.081 4.194 4.350 -0.395 0.000 0.212 145 E C -0.045 176.699 176.600 0.240 0.000 0.840 145 E CA 0.473 56.907 56.400 0.058 0.000 1.143 145 E CB 0.413 30.191 29.700 0.129 0.000 1.153 145 E HN 0.888 nan 8.360 nan 0.000 0.539 146 W N 0.750 122.145 121.300 0.158 0.000 2.950 146 W HA 0.702 5.130 4.660 -0.388 0.000 0.340 146 W C -1.252 175.371 176.519 0.173 0.000 1.139 146 W CA -0.956 56.501 57.345 0.186 0.000 1.188 146 W CB 0.463 30.071 29.460 0.247 0.000 1.426 146 W HN -0.290 nan 8.180 nan 0.000 0.531 147 L N 2.356 123.895 121.223 0.527 0.000 2.319 147 L HA 0.962 5.065 4.340 -0.395 0.000 0.267 147 L C -0.074 177.140 176.870 0.573 0.000 1.011 147 L CA -0.847 54.242 54.840 0.415 0.000 0.818 147 L CB 1.796 44.004 42.059 0.248 0.000 1.316 147 L HN 0.680 nan 8.230 nan 0.000 0.432 148 A N 1.289 124.432 122.820 0.539 0.000 2.594 148 A HA 0.735 4.819 4.320 -0.395 0.000 0.296 148 A C -1.716 176.130 177.584 0.437 0.000 1.061 148 A CA -0.475 51.863 52.037 0.501 0.000 0.689 148 A CB 1.642 21.072 19.000 0.717 0.000 1.280 148 A HN 0.291 nan 8.150 nan 0.000 0.406 149 V N 1.838 121.949 119.914 0.328 0.000 2.417 149 V HA 0.711 4.594 4.120 -0.395 0.000 0.291 149 V C -0.015 176.205 176.094 0.210 0.000 1.024 149 V CA -0.419 62.074 62.300 0.322 0.000 0.861 149 V CB 1.524 33.561 31.823 0.358 0.000 0.985 149 V HN 0.882 nan 8.190 nan 0.000 0.436 150 K N 3.085 123.579 120.400 0.156 0.000 2.581 150 K HA 0.423 4.506 4.320 -0.395 0.000 0.249 150 K C -0.976 175.595 176.600 -0.049 0.000 0.966 150 K CA -0.487 55.669 56.287 -0.220 0.000 0.811 150 K CB 1.287 33.293 32.500 -0.823 0.000 1.223 150 K HN 0.658 nan 8.250 nan 0.000 0.438 151 D N 3.983 124.303 120.400 -0.133 0.000 2.723 151 D HA -0.156 4.247 4.640 -0.395 0.000 0.236 151 D C -0.819 175.389 176.300 -0.153 0.000 1.138 151 D CA 1.736 55.661 54.000 -0.124 0.000 0.676 151 D CB -0.880 39.864 40.800 -0.093 0.000 1.069 151 D HN 0.869 nan 8.370 nan 0.000 0.430 152 E N -2.154 117.876 120.200 -0.284 0.000 2.586 152 E HA -0.324 3.789 4.350 -0.395 0.000 0.259 152 E C 0.172 176.888 176.600 0.193 0.000 1.107 152 E CA 0.911 57.008 56.400 -0.505 0.000 0.754 152 E CB -0.647 28.460 29.700 -0.988 0.000 1.335 152 E HN 0.510 nan 8.360 nan 0.000 0.411 153 R N 0.155 120.834 120.500 0.298 0.000 2.670 153 R HA 0.535 4.638 4.340 -0.395 0.000 0.289 153 R C -0.882 175.488 176.300 0.116 0.000 0.965 153 R CA -1.115 55.130 56.100 0.242 0.000 0.899 153 R CB 1.358 31.701 30.300 0.072 0.000 1.173 153 R HN -0.004 nan 8.270 nan 0.000 0.456 154 L N 3.352 124.350 121.223 -0.375 0.000 2.281 154 L HA 0.308 4.411 4.340 -0.395 0.000 0.285 154 L C -1.316 175.448 176.870 -0.177 0.000 1.074 154 L CA 0.083 54.684 54.840 -0.398 0.000 0.817 154 L CB 0.277 41.855 42.059 -0.801 0.000 1.168 154 L HN 0.480 nan 8.230 nan 0.000 0.434 155 Y N 4.271 124.584 120.300 0.021 0.000 2.327 155 Y HA 0.510 4.823 4.550 -0.395 0.000 0.336 155 Y C -0.064 175.744 175.900 -0.154 0.000 1.035 155 Y CA -0.670 57.449 58.100 0.032 0.000 1.165 155 Y CB 1.409 40.116 38.460 0.412 0.000 1.181 155 Y HN 0.271 nan 8.280 nan 0.000 0.494 156 V N 3.597 123.301 119.914 -0.351 0.000 2.378 156 V HA 0.690 4.573 4.120 -0.395 0.000 0.288 156 V C 0.235 175.854 176.094 -0.792 0.000 1.016 156 V CA -0.709 61.300 62.300 -0.485 0.000 0.840 156 V CB 1.164 32.801 31.823 -0.309 0.000 0.994 156 V HN 0.928 nan 8.190 nan 0.000 0.431 157 G N 2.464 110.421 108.800 -1.405 0.000 2.511 157 G HA2 0.742 4.466 3.960 -0.395 0.000 0.318 157 G HA3 0.742 4.466 3.960 -0.395 0.000 0.318 157 G C -0.030 174.569 174.900 -0.502 0.000 1.210 157 G CA -0.212 44.127 45.100 -1.269 0.000 0.969 157 G HN 0.950 nan 8.290 nan 0.000 0.484 158 G N -1.171 107.597 108.800 -0.053 0.000 2.568 158 G HA2 0.411 4.134 3.960 -0.395 0.000 0.293 158 G HA3 0.411 4.134 3.960 -0.395 0.000 0.293 158 G C 1.098 176.016 174.900 0.029 0.000 1.347 158 G CA -0.847 44.138 45.100 -0.191 0.000 1.039 158 G HN 0.543 nan 8.290 nan 0.000 0.523 159 L N 0.459 121.676 121.223 -0.011 0.000 2.263 159 L HA 0.008 4.112 4.340 -0.395 0.000 0.216 159 L C 2.394 179.273 176.870 0.016 0.000 1.111 159 L CA 1.333 56.218 54.840 0.075 0.000 0.773 159 L CB -0.501 41.578 42.059 0.034 0.000 0.906 159 L HN 0.959 nan 8.230 nan 0.000 0.439 160 G N 0.296 108.951 108.800 -0.242 0.000 2.148 160 G HA2 -0.329 3.395 3.960 -0.395 0.000 0.254 160 G HA3 -0.329 3.395 3.960 -0.395 0.000 0.254 160 G C 0.203 174.772 174.900 -0.553 0.000 0.981 160 G CA 0.731 45.233 45.100 -0.996 0.000 0.670 160 G HN 0.556 nan 8.290 nan 0.000 0.528 161 K N -0.215 120.056 120.400 -0.215 0.000 2.443 161 K HA 0.757 4.841 4.320 -0.395 0.000 0.251 161 K C -0.195 176.368 176.600 -0.061 0.000 0.972 161 K CA -1.037 55.183 56.287 -0.111 0.000 0.833 161 K CB 1.662 34.103 32.500 -0.098 0.000 1.317 161 K HN 0.097 nan 8.250 nan 0.000 0.441 162 E N 1.284 121.463 120.200 -0.035 0.000 2.442 162 E HA -0.103 4.010 4.350 -0.395 0.000 0.262 162 E C -0.911 175.691 176.600 0.004 0.000 1.004 162 E CA -0.099 56.312 56.400 0.017 0.000 0.928 162 E CB 0.469 30.175 29.700 0.010 0.000 0.937 162 E HN 0.437 nan 8.360 nan 0.000 0.446 163 W N 5.492 126.714 121.300 -0.129 0.000 2.529 163 W HA -0.021 4.407 4.660 -0.387 0.000 0.319 163 W C 0.120 176.551 176.519 -0.146 0.000 1.362 163 W CA -0.179 57.072 57.345 -0.157 0.000 1.348 163 W CB 0.376 29.773 29.460 -0.105 0.000 1.403 163 W HN 0.667 nan 8.180 nan 0.000 0.519 164 T N 1.807 115.974 114.554 -0.646 0.000 3.070 164 T HA 0.585 4.699 4.350 -0.395 0.000 0.295 164 T C 0.699 175.075 174.700 -0.540 0.000 1.221 164 T CA 0.296 62.111 62.100 -0.475 0.000 0.926 164 T CB 1.115 69.748 68.868 -0.393 0.000 2.158 164 T HN 0.363 nan 8.240 nan 0.000 0.573 165 T N -1.999 112.377 114.554 -0.296 0.000 2.633 165 T HA 0.479 4.593 4.350 -0.395 0.000 0.262 165 T C 1.288 175.945 174.700 -0.072 0.000 0.920 165 T CA 0.055 62.037 62.100 -0.197 0.000 1.062 165 T CB 0.739 69.551 68.868 -0.093 0.000 1.390 165 T HN 0.775 nan 8.240 nan 0.000 0.549 166 T N -2.167 112.359 114.554 -0.047 0.000 3.057 166 T HA 0.047 4.161 4.350 -0.395 0.000 0.254 166 T C 1.993 176.664 174.700 -0.050 0.000 1.094 166 T CA 1.204 63.284 62.100 -0.034 0.000 1.088 166 T CB -0.911 67.930 68.868 -0.045 0.000 0.934 166 T HN 0.832 nan 8.240 nan 0.000 0.497 167 T N -0.554 113.981 114.554 -0.032 0.000 2.781 167 T HA 0.404 4.517 4.350 -0.395 0.000 0.252 167 T C 1.862 176.557 174.700 -0.008 0.000 1.039 167 T CA 1.172 63.256 62.100 -0.026 0.000 1.147 167 T CB -0.637 68.220 68.868 -0.019 0.000 0.865 167 T HN 0.922 nan 8.240 nan 0.000 0.423 168 G N 1.380 110.184 108.800 0.007 0.000 2.731 168 G HA2 0.038 3.762 3.960 -0.395 0.000 0.219 168 G HA3 0.038 3.762 3.960 -0.395 0.000 0.219 168 G C -0.883 174.016 174.900 -0.002 0.000 0.989 168 G CA -0.169 44.953 45.100 0.037 0.000 0.871 168 G HN 0.570 nan 8.290 nan 0.000 0.591 169 D N 1.221 121.606 120.400 -0.025 0.000 2.308 169 D HA 0.391 4.795 4.640 -0.395 0.000 0.251 169 D C 0.755 177.027 176.300 -0.048 0.000 1.127 169 D CA -0.246 53.739 54.000 -0.025 0.000 0.876 169 D CB 2.297 43.087 40.800 -0.016 0.000 1.176 169 D HN 0.037 nan 8.370 nan 0.000 0.446 170 V N 3.172 123.070 119.914 -0.027 0.000 2.450 170 V HA -0.054 3.830 4.120 -0.395 0.000 0.281 170 V C 1.519 177.621 176.094 0.014 0.000 1.019 170 V CA -0.073 62.216 62.300 -0.018 0.000 1.062 170 V CB 0.822 32.647 31.823 0.004 0.000 0.979 170 V HN 0.402 nan 8.190 nan 0.000 0.477 171 V N 4.939 124.877 119.914 0.040 0.000 2.284 171 V HA 0.041 3.924 4.120 -0.395 0.000 0.236 171 V C 0.773 176.934 176.094 0.112 0.000 1.044 171 V CA 1.635 63.997 62.300 0.103 0.000 1.019 171 V CB -0.302 31.655 31.823 0.222 0.000 0.657 171 V HN 1.083 nan 8.190 nan 0.000 0.465 172 N N -1.235 117.561 118.700 0.160 0.000 3.102 172 N HA 0.275 4.778 4.740 -0.395 0.000 0.299 172 N C -0.393 175.204 175.510 0.145 0.000 1.482 172 N CA -0.745 52.381 53.050 0.127 0.000 0.785 172 N CB 1.153 39.693 38.487 0.088 0.000 1.680 172 N HN 0.110 nan 8.380 nan 0.000 0.594 173 E N -1.101 119.191 120.200 0.154 0.000 2.558 173 E HA 0.182 4.295 4.350 -0.395 0.000 0.205 173 E C 0.030 176.803 176.600 0.288 0.000 1.006 173 E CA -0.261 56.260 56.400 0.201 0.000 0.961 173 E CB -0.087 29.743 29.700 0.216 0.000 1.044 173 E HN 0.394 nan 8.360 nan 0.000 0.465 174 N N 1.417 120.229 118.700 0.186 0.000 2.091 174 N HA -0.148 4.355 4.740 -0.395 0.000 0.193 174 N C -1.214 174.451 175.510 0.257 0.000 1.021 174 N CA 1.224 54.369 53.050 0.158 0.000 0.862 174 N CB -1.316 37.136 38.487 -0.057 0.000 1.018 174 N HN 0.270 nan 8.380 nan 0.000 0.429 175 P HA 0.028 nan 4.420 nan 0.000 0.242 175 P C 0.271 177.643 177.300 0.120 0.000 1.197 175 P CA 0.882 64.021 63.100 0.065 0.000 0.765 175 P CB 0.049 31.745 31.700 -0.005 0.000 0.936 176 E N -2.432 117.895 120.200 0.211 0.000 2.481 176 E HA 0.037 4.151 4.350 -0.395 0.000 0.198 176 E C -0.248 176.531 176.600 0.298 0.000 1.027 176 E CA -0.242 56.297 56.400 0.232 0.000 0.900 176 E CB 0.066 29.861 29.700 0.159 0.000 0.993 176 E HN 0.238 nan 8.360 nan 0.000 0.482 177 W N 0.552 121.952 121.300 0.167 0.000 2.313 177 W HA 0.343 4.768 4.660 -0.392 0.000 0.328 177 W C -0.121 176.313 176.519 -0.143 0.000 1.197 177 W CA -0.401 56.966 57.345 0.038 0.000 1.235 177 W CB 0.812 30.258 29.460 -0.024 0.000 1.158 177 W HN -0.311 nan 8.180 nan 0.000 0.578 178 V N 3.308 123.132 119.914 -0.150 0.000 2.495 178 V HA 0.316 4.199 4.120 -0.395 0.000 0.298 178 V C -0.449 175.395 176.094 -0.417 0.000 1.031 178 V CA -1.433 60.564 62.300 -0.505 0.000 0.871 178 V CB 1.669 32.779 31.823 -1.189 0.000 0.988 178 V HN 0.294 nan 8.190 nan 0.000 0.432 179 K N 3.443 123.490 120.400 -0.588 0.000 2.248 179 K HA 0.586 4.669 4.320 -0.395 0.000 0.281 179 K C -0.874 175.384 176.600 -0.570 0.000 1.054 179 K CA -0.166 55.760 56.287 -0.602 0.000 0.903 179 K CB 1.541 33.605 32.500 -0.727 0.000 1.077 179 K HN 0.457 nan 8.250 nan 0.000 0.474 180 V N 3.837 123.416 119.914 -0.559 0.000 2.398 180 V HA 0.438 4.322 4.120 -0.395 0.000 0.286 180 V C -0.564 175.248 176.094 -0.471 0.000 1.026 180 V CA -0.937 60.975 62.300 -0.646 0.000 0.868 180 V CB 1.614 33.060 31.823 -0.629 0.000 0.982 180 V HN 0.394 nan 8.190 nan 0.000 0.443 181 V N 3.714 123.380 119.914 -0.414 0.000 2.482 181 V HA 0.640 4.523 4.120 -0.395 0.000 0.295 181 V C 0.716 176.745 176.094 -0.108 0.000 1.026 181 V CA -0.418 61.693 62.300 -0.315 0.000 0.856 181 V CB 1.680 33.266 31.823 -0.396 0.000 1.001 181 V HN 0.972 nan 8.190 nan 0.000 0.424 182 G N 2.298 111.097 108.800 -0.002 0.000 2.606 182 G HA2 0.203 3.926 3.960 -0.395 0.000 0.252 182 G HA3 0.203 3.926 3.960 -0.395 0.000 0.252 182 G C 0.518 175.714 174.900 0.493 0.000 1.206 182 G CA 0.148 45.386 45.100 0.230 0.000 0.861 182 G HN 1.020 nan 8.290 nan 0.000 0.561 183 Y N -0.821 119.798 120.300 0.531 0.000 2.403 183 Y HA -0.025 4.289 4.550 -0.394 0.000 0.291 183 Y C 1.942 178.170 175.900 0.547 0.000 1.143 183 Y CA 1.611 60.078 58.100 0.610 0.000 1.257 183 Y CB 0.126 38.784 38.460 0.330 0.000 0.984 183 Y HN 0.430 nan 8.280 nan 0.000 0.550 184 K N -0.193 120.093 120.400 -0.188 0.000 2.455 184 K HA 0.588 4.671 4.320 -0.395 0.000 0.206 184 K C 0.990 177.623 176.600 0.055 0.000 1.027 184 K CA 0.320 56.563 56.287 -0.074 0.000 1.113 184 K CB 0.759 33.031 32.500 -0.379 0.000 0.850 184 K HN 0.434 nan 8.250 nan 0.000 0.503 185 G N 1.294 110.109 108.800 0.024 0.000 2.255 185 G HA2 -0.282 3.441 3.960 -0.395 0.000 0.196 185 G HA3 -0.282 3.441 3.960 -0.395 0.000 0.196 185 G C 0.156 174.858 174.900 -0.330 0.000 0.998 185 G CA -0.066 44.822 45.100 -0.353 0.000 0.656 185 G HN 0.421 nan 8.290 nan 0.000 0.490 186 S N -0.377 115.211 115.700 -0.187 0.000 2.554 186 S HA 0.428 4.661 4.470 -0.395 0.000 0.290 186 S C 0.106 174.557 174.600 -0.248 0.000 1.309 186 S CA 0.402 58.497 58.200 -0.176 0.000 1.047 186 S CB 2.198 65.339 63.200 -0.098 0.000 0.828 186 S HN 1.215 nan 8.310 nan 0.000 0.509 187 V N 2.042 121.798 119.914 -0.264 0.000 2.623 187 V HA 0.439 4.323 4.120 -0.395 0.000 0.304 187 V C -1.016 174.876 176.094 -0.338 0.000 1.054 187 V CA -0.768 61.314 62.300 -0.364 0.000 0.882 187 V CB 2.052 33.607 31.823 -0.447 0.000 1.002 187 V HN 0.895 nan 8.190 nan 0.000 0.424 188 D N 2.313 122.492 120.400 -0.369 0.000 2.408 188 D HA 0.414 4.817 4.640 -0.395 0.000 0.243 188 D C -0.475 175.610 176.300 -0.359 0.000 1.075 188 D CA -0.330 53.514 54.000 -0.261 0.000 0.832 188 D CB 1.050 41.748 40.800 -0.171 0.000 1.162 188 D HN 0.519 nan 8.370 nan 0.000 0.515 189 H N 1.489 120.496 119.070 -0.105 0.000 2.548 189 H HA 0.371 4.688 4.556 -0.398 0.000 0.331 189 H C 0.080 175.506 175.328 0.162 0.000 1.093 189 H CA -0.081 55.957 56.048 -0.018 0.000 1.367 189 H CB 1.757 31.476 29.762 -0.073 0.000 1.455 189 H HN 0.466 nan 8.280 nan 0.000 0.519 190 E N 3.023 123.420 120.200 0.330 0.000 2.321 190 E HA 0.140 4.253 4.350 -0.395 0.000 0.278 190 E C -1.386 175.256 176.600 0.071 0.000 0.902 190 E CA -0.891 55.636 56.400 0.210 0.000 0.758 190 E CB 1.983 31.790 29.700 0.177 0.000 1.213 190 E HN 0.516 nan 8.360 nan 0.000 0.426 191 N N 4.017 122.586 118.700 -0.217 0.000 2.426 191 N HA 0.162 4.665 4.740 -0.395 0.000 0.275 191 N C -1.008 174.424 175.510 -0.129 0.000 1.019 191 N CA -0.259 52.400 53.050 -0.652 0.000 0.941 191 N CB 0.594 38.465 38.487 -1.027 0.000 1.123 191 N HN 0.634 nan 8.380 nan 0.000 0.486 192 W N 3.188 124.210 121.300 -0.464 0.000 2.653 192 W HA 0.281 4.708 4.660 -0.388 0.000 0.391 192 W C 1.517 177.888 176.519 -0.246 0.000 0.962 192 W CA -0.358 56.738 57.345 -0.415 0.000 1.900 192 W CB -0.450 28.703 29.460 -0.512 0.000 1.176 192 W HN 0.354 nan 8.180 nan 0.000 0.582 193 V N 0.537 120.429 119.914 -0.037 0.000 2.278 193 V HA -0.392 3.491 4.120 -0.395 0.000 0.251 193 V C 2.148 178.223 176.094 -0.031 0.000 1.062 193 V CA 2.820 65.123 62.300 0.005 0.000 1.038 193 V CB -1.055 30.727 31.823 -0.069 0.000 0.646 193 V HN 0.156 nan 8.190 nan 0.000 0.447 194 S N 0.737 116.349 115.700 -0.148 0.000 2.355 194 S HA -0.173 4.060 4.470 -0.395 0.000 0.222 194 S C 1.779 176.221 174.600 -0.264 0.000 1.031 194 S CA 1.510 59.601 58.200 -0.181 0.000 0.993 194 S CB -0.561 62.508 63.200 -0.219 0.000 0.859 194 S HN 0.654 nan 8.310 nan 0.000 0.453 195 N N 1.003 119.375 118.700 -0.547 0.000 2.142 195 N HA -0.045 4.459 4.740 -0.395 0.000 0.186 195 N C 1.483 176.666 175.510 -0.545 0.000 1.023 195 N CA 1.233 53.722 53.050 -0.934 0.000 0.852 195 N CB -0.648 36.509 38.487 -2.216 0.000 0.998 195 N HN 0.428 nan 8.380 nan 0.000 0.424 196 Y N 1.629 121.768 120.300 -0.269 0.000 2.242 196 Y HA 0.005 4.319 4.550 -0.395 0.000 0.291 196 Y C 2.098 177.981 175.900 -0.028 0.000 1.137 196 Y CA 0.625 58.666 58.100 -0.098 0.000 1.181 196 Y CB -0.526 37.945 38.460 0.018 0.000 0.989 196 Y HN 0.081 nan 8.280 nan 0.000 0.527 197 N N -0.099 118.663 118.700 0.103 0.000 2.166 197 N HA -0.149 4.354 4.740 -0.395 0.000 0.186 197 N C 1.994 177.530 175.510 0.044 0.000 1.019 197 N CA 1.366 54.454 53.050 0.064 0.000 0.856 197 N CB -0.548 37.953 38.487 0.024 0.000 0.993 197 N HN 0.370 nan 8.380 nan 0.000 0.426 198 A N 0.636 123.460 122.820 0.007 0.000 1.968 198 A HA 0.020 4.103 4.320 -0.395 0.000 0.217 198 A C 2.341 179.961 177.584 0.061 0.000 1.169 198 A CA 0.727 52.780 52.037 0.026 0.000 0.638 198 A CB -0.448 18.566 19.000 0.023 0.000 0.812 198 A HN 0.188 nan 8.150 nan 0.000 0.446 199 L N -1.277 119.989 121.223 0.073 0.000 2.095 199 L HA -0.055 4.049 4.340 -0.395 0.000 0.204 199 L C 2.742 179.679 176.870 0.111 0.000 1.080 199 L CA 1.034 55.929 54.840 0.092 0.000 0.759 199 L CB -0.452 41.635 42.059 0.047 0.000 0.914 199 L HN 0.360 nan 8.230 nan 0.000 0.439 200 R N 0.912 121.489 120.500 0.129 0.000 2.082 200 R HA -0.192 3.911 4.340 -0.395 0.000 0.234 200 R C 2.228 178.567 176.300 0.064 0.000 1.136 200 R CA 1.915 58.075 56.100 0.101 0.000 0.935 200 R CB -0.438 29.930 30.300 0.113 0.000 0.842 200 R HN 0.334 nan 8.270 nan 0.000 0.430 201 A N 0.597 123.451 122.820 0.057 0.000 1.978 201 A HA -0.083 4.000 4.320 -0.395 0.000 0.220 201 A C 2.241 179.846 177.584 0.036 0.000 1.170 201 A CA 1.771 53.833 52.037 0.040 0.000 0.636 201 A CB -0.541 18.480 19.000 0.033 0.000 0.810 201 A HN 0.545 nan 8.150 nan 0.000 0.448 202 A N -0.806 122.039 122.820 0.041 0.000 2.167 202 A HA 0.401 4.485 4.320 -0.395 0.000 0.214 202 A C 2.072 179.677 177.584 0.035 0.000 1.151 202 A CA 1.268 53.325 52.037 0.035 0.000 0.735 202 A CB -0.510 18.510 19.000 0.034 0.000 0.802 202 A HN 0.963 nan 8.150 nan 0.000 0.467 203 A N -1.353 121.491 122.820 0.039 0.000 2.251 203 A HA 0.433 4.517 4.320 -0.395 0.000 0.209 203 A C 1.552 179.156 177.584 0.032 0.000 1.187 203 A CA 0.933 52.990 52.037 0.033 0.000 0.823 203 A CB -0.797 18.221 19.000 0.030 0.000 0.846 203 A HN 1.794 nan 8.150 nan 0.000 0.486 204 G N -0.528 108.290 108.800 0.030 0.000 2.291 204 G HA2 -0.187 3.536 3.960 -0.395 0.000 0.271 204 G HA3 -0.187 3.536 3.960 -0.395 0.000 0.271 204 G C -0.228 174.683 174.900 0.017 0.000 1.099 204 G CA 0.290 45.405 45.100 0.025 0.000 0.919 204 G HN 0.507 nan 8.290 nan 0.000 0.496 205 I N 0.536 121.117 120.570 0.018 0.000 2.476 205 I HA 0.269 4.203 4.170 -0.395 0.000 0.281 205 I C -0.050 176.081 176.117 0.024 0.000 1.040 205 I CA -0.718 60.588 61.300 0.011 0.000 1.094 205 I CB 1.521 39.520 38.000 -0.001 0.000 1.219 205 I HN 0.037 nan 8.210 nan 0.000 0.450 206 Q N 6.732 126.545 119.800 0.022 0.000 2.243 206 Q HA 0.430 4.534 4.340 -0.395 0.000 0.252 206 Q C -2.350 173.671 176.000 0.036 0.000 0.909 206 Q CA -1.746 54.073 55.803 0.028 0.000 0.922 206 Q CB 1.620 30.371 28.738 0.022 0.000 1.215 206 Q HN 0.253 nan 8.270 nan 0.000 0.427 207 P HA 0.094 nan 4.420 nan 0.000 0.271 207 P C -1.803 175.527 177.300 0.050 0.000 1.218 207 P CA -0.907 62.228 63.100 0.059 0.000 0.780 207 P CB 0.117 31.852 31.700 0.058 0.000 0.901 208 P HA 0.094 nan 4.420 nan 0.000 0.255 208 P C 0.678 178.062 177.300 0.140 0.000 1.301 208 P CA 0.155 63.309 63.100 0.089 0.000 0.817 208 P CB 0.091 31.837 31.700 0.077 0.000 1.259 209 G N 0.574 109.435 108.800 0.102 0.000 2.683 209 G HA2 0.377 4.100 3.960 -0.395 0.000 0.260 209 G HA3 0.377 4.100 3.960 -0.395 0.000 0.260 209 G C -0.769 174.233 174.900 0.171 0.000 1.238 209 G CA -0.213 44.936 45.100 0.083 0.000 0.934 209 G HN 0.342 nan 8.290 nan 0.000 0.534 210 Y N -3.044 117.278 120.300 0.037 0.000 2.750 210 Y HA 0.718 5.032 4.550 -0.393 0.000 0.335 210 Y C -1.618 174.288 175.900 0.009 0.000 1.252 210 Y CA -1.674 56.442 58.100 0.027 0.000 1.064 210 Y CB 1.272 39.752 38.460 0.032 0.000 1.321 210 Y HN 0.494 nan 8.280 nan 0.000 0.451 211 L N 3.052 124.419 121.223 0.240 0.000 2.438 211 L HA 0.550 4.653 4.340 -0.395 0.000 0.270 211 L C -1.165 175.755 176.870 0.083 0.000 0.972 211 L CA -0.823 54.046 54.840 0.048 0.000 0.831 211 L CB 2.122 44.125 42.059 -0.093 0.000 1.273 211 L HN 0.652 nan 8.230 nan 0.000 0.405 212 I N 2.957 123.584 120.570 0.094 0.000 2.336 212 I HA 0.310 4.243 4.170 -0.395 0.000 0.292 212 I C -0.435 175.675 176.117 -0.012 0.000 0.991 212 I CA -0.643 60.709 61.300 0.086 0.000 1.227 212 I CB 1.229 39.341 38.000 0.187 0.000 1.366 212 I HN 0.453 nan 8.210 nan 0.000 0.466 213 H N 6.022 125.215 119.070 0.205 0.000 2.504 213 H HA 0.331 4.649 4.556 -0.396 0.000 0.322 213 H C -0.189 175.365 175.328 0.376 0.000 1.055 213 H CA -0.196 56.031 56.048 0.298 0.000 1.231 213 H CB 2.092 32.066 29.762 0.352 0.000 1.417 213 H HN 0.647 nan 8.280 nan 0.000 0.472 214 E N 1.441 121.940 120.200 0.499 0.000 2.641 214 E HA 0.094 4.207 4.350 -0.395 0.000 0.224 214 E C -0.264 176.641 176.600 0.509 0.000 0.951 214 E CA -0.094 56.585 56.400 0.466 0.000 1.102 214 E CB 0.948 30.851 29.700 0.337 0.000 1.091 214 E HN 0.573 nan 8.360 nan 0.000 0.507 215 S N -0.245 115.741 115.700 0.477 0.000 2.570 215 S HA 0.838 5.071 4.470 -0.395 0.000 0.270 215 S C -1.211 173.513 174.600 0.207 0.000 1.149 215 S CA -0.524 57.922 58.200 0.411 0.000 0.837 215 S CB 2.460 65.962 63.200 0.504 0.000 1.124 215 S HN 0.065 nan 8.310 nan 0.000 0.465 216 A N 0.493 123.339 122.820 0.043 0.000 2.582 216 A HA 0.682 4.765 4.320 -0.395 0.000 0.297 216 A C -1.029 176.448 177.584 -0.179 0.000 1.059 216 A CA -0.697 51.231 52.037 -0.182 0.000 0.705 216 A CB 0.625 19.066 19.000 -0.933 0.000 1.279 216 A HN 1.344 nan 8.150 nan 0.000 0.404 217 C N 1.765 120.988 119.300 -0.128 0.000 2.507 217 C HA 0.751 4.974 4.460 -0.395 0.000 0.319 217 C C -0.361 174.735 174.990 0.176 0.000 1.208 217 C CA -0.641 58.333 59.018 -0.074 0.000 1.619 217 C CB 1.277 28.770 27.740 -0.412 0.000 2.230 217 C HN 0.833 nan 8.230 nan 0.000 0.492 218 W N 2.595 123.788 121.300 -0.178 0.000 2.335 218 W HA 0.473 4.896 4.660 -0.395 0.000 0.307 218 W C -0.280 176.149 176.519 -0.149 0.000 1.117 218 W CA 0.122 57.157 57.345 -0.517 0.000 1.228 218 W CB 1.479 30.353 29.460 -0.977 0.000 1.240 218 W HN 0.647 nan 8.180 nan 0.000 0.468 219 S N 5.346 120.563 115.700 -0.805 0.000 2.404 219 S HA 0.059 4.292 4.470 -0.395 0.000 0.309 219 S C 0.971 174.818 174.600 -1.254 0.000 1.076 219 S CA -0.361 57.371 58.200 -0.778 0.000 1.095 219 S CB 0.469 63.329 63.200 -0.567 0.000 0.972 219 S HN 0.534 nan 8.310 nan 0.000 0.484 220 D N 3.632 123.570 120.400 -0.770 0.000 2.092 220 D HA -0.109 4.294 4.640 -0.395 0.000 0.193 220 D C 1.639 177.741 176.300 -0.329 0.000 0.994 220 D CA 1.468 55.249 54.000 -0.366 0.000 0.828 220 D CB -0.235 40.507 40.800 -0.097 0.000 0.963 220 D HN 0.554 nan 8.370 nan 0.000 0.450 221 T N 1.131 115.489 114.554 -0.327 0.000 2.685 221 T HA -0.133 3.980 4.350 -0.395 0.000 0.268 221 T C 1.959 176.488 174.700 -0.284 0.000 1.034 221 T CA 0.865 62.800 62.100 -0.274 0.000 1.149 221 T CB -0.072 68.621 68.868 -0.293 0.000 0.860 221 T HN 0.138 nan 8.240 nan 0.000 0.449 222 L N 0.137 121.132 121.223 -0.382 0.000 2.664 222 L HA 0.190 4.293 4.340 -0.395 0.000 0.233 222 L C 0.206 176.850 176.870 -0.377 0.000 1.113 222 L CA -0.110 54.542 54.840 -0.314 0.000 0.896 222 L CB 0.077 41.995 42.059 -0.234 0.000 1.163 222 L HN 0.090 nan 8.230 nan 0.000 0.497 223 Q N 1.372 120.828 119.800 -0.572 0.000 2.435 223 Q HA -0.191 3.913 4.340 -0.395 0.000 0.312 223 Q C -0.469 175.107 176.000 -0.706 0.000 1.333 223 Q CA 1.094 56.510 55.803 -0.646 0.000 0.883 223 Q CB -1.571 27.073 28.738 -0.157 0.000 1.170 223 Q HN 0.575 nan 8.270 nan 0.000 0.443 224 R N -1.213 118.698 120.500 -0.982 0.000 2.795 224 R HA 0.520 4.623 4.340 -0.395 0.000 0.275 224 R C -0.552 175.304 176.300 -0.740 0.000 0.981 224 R CA -0.765 54.896 56.100 -0.732 0.000 0.917 224 R CB 0.917 30.783 30.300 -0.723 0.000 1.202 224 R HN 0.042 nan 8.270 nan 0.000 0.469 225 W N 1.601 122.665 121.300 -0.392 0.000 2.287 225 W HA 0.330 4.753 4.660 -0.395 0.000 0.313 225 W C -0.372 175.725 176.519 -0.703 0.000 1.267 225 W CA -0.112 57.026 57.345 -0.345 0.000 1.201 225 W CB 0.619 29.938 29.460 -0.236 0.000 1.196 225 W HN 0.339 nan 8.180 nan 0.000 0.536 226 F N 3.281 123.138 119.950 -0.154 0.000 2.482 226 F HA 0.523 4.813 4.527 -0.396 0.000 0.331 226 F C -0.632 174.926 175.800 -0.403 0.000 1.115 226 F CA -0.990 56.943 58.000 -0.112 0.000 0.955 226 F CB 0.905 40.026 39.000 0.202 0.000 1.136 226 F HN -0.008 nan 8.300 nan 0.000 0.452 227 F N 3.735 123.850 119.950 0.275 0.000 2.518 227 F HA 0.502 4.791 4.527 -0.396 0.000 0.323 227 F C -0.582 175.240 175.800 0.036 0.000 1.129 227 F CA -0.749 57.370 58.000 0.199 0.000 0.920 227 F CB 1.583 40.707 39.000 0.207 0.000 1.160 227 F HN 0.173 nan 8.300 nan 0.000 0.440 228 L N 6.132 127.387 121.223 0.055 0.000 2.371 228 L HA 0.377 4.480 4.340 -0.395 0.000 0.262 228 L C -2.255 174.718 176.870 0.172 0.000 1.054 228 L CA -1.912 52.826 54.840 -0.171 0.000 0.924 228 L CB 1.062 42.646 42.059 -0.792 0.000 1.295 228 L HN 0.291 nan 8.230 nan 0.000 0.441 229 P HA 0.052 nan 4.420 nan 0.000 0.272 229 P C 0.091 177.539 177.300 0.247 0.000 1.230 229 P CA -0.352 62.853 63.100 0.175 0.000 0.788 229 P CB 1.357 32.995 31.700 -0.102 0.000 0.949 230 R N 0.905 121.541 120.500 0.226 0.000 2.100 230 R HA 0.037 4.140 4.340 -0.395 0.000 0.220 230 R C 0.352 176.760 176.300 0.180 0.000 1.091 230 R CA 0.836 57.081 56.100 0.242 0.000 0.986 230 R CB 0.290 30.729 30.300 0.232 0.000 0.888 230 R HN 0.434 nan 8.270 nan 0.000 0.444 231 R N -0.738 119.853 120.500 0.152 0.000 2.795 231 R HA 0.596 4.699 4.340 -0.395 0.000 0.275 231 R C -1.444 174.879 176.300 0.038 0.000 0.981 231 R CA -0.708 55.472 56.100 0.133 0.000 0.917 231 R CB 2.090 32.553 30.300 0.271 0.000 1.202 231 R HN 0.171 nan 8.270 nan 0.000 0.469 232 A N 0.526 123.300 122.820 -0.075 0.000 2.488 232 A HA 0.614 4.698 4.320 -0.395 0.000 0.295 232 A C -0.935 176.446 177.584 -0.339 0.000 1.045 232 A CA -0.511 51.406 52.037 -0.201 0.000 0.703 232 A CB 1.628 20.579 19.000 -0.082 0.000 1.271 232 A HN 0.766 nan 8.150 nan 0.000 0.400 233 S N 1.555 116.906 115.700 -0.583 0.000 2.556 233 S HA 0.450 4.683 4.470 -0.395 0.000 0.271 233 S C -0.003 174.433 174.600 -0.274 0.000 1.135 233 S CA -0.532 57.413 58.200 -0.425 0.000 0.858 233 S CB 1.607 64.534 63.200 -0.455 0.000 1.114 233 S HN 0.586 nan 8.310 nan 0.000 0.468 234 Q N 1.084 120.802 119.800 -0.136 0.000 2.378 234 Q HA 0.076 4.179 4.340 -0.395 0.000 0.205 234 Q C 0.616 176.599 176.000 -0.029 0.000 0.954 234 Q CA 0.894 56.658 55.803 -0.063 0.000 0.901 234 Q CB -0.162 28.554 28.738 -0.037 0.000 0.981 234 Q HN 0.911 nan 8.270 nan 0.000 0.483 235 E N 0.338 120.520 120.200 -0.029 0.000 2.249 235 E HA 0.396 4.510 4.350 -0.395 0.000 0.263 235 E C -0.626 176.047 176.600 0.122 0.000 0.950 235 E CA -0.951 55.467 56.400 0.031 0.000 0.827 235 E CB 1.363 31.072 29.700 0.016 0.000 1.220 235 E HN -0.166 nan 8.360 nan 0.000 0.411 236 R N 1.040 121.617 120.500 0.129 0.000 2.697 236 R HA -0.033 4.070 4.340 -0.395 0.000 0.265 236 R C -0.733 175.717 176.300 0.250 0.000 1.009 236 R CA -0.026 56.183 56.100 0.182 0.000 1.099 236 R CB 0.225 30.583 30.300 0.097 0.000 0.965 236 R HN 0.641 nan 8.270 nan 0.000 0.428 237 Y N 2.634 123.007 120.300 0.121 0.000 2.497 237 Y HA 0.142 4.455 4.550 -0.395 0.000 0.334 237 Y C -0.458 175.413 175.900 -0.048 0.000 1.199 237 Y CA 0.943 59.029 58.100 -0.023 0.000 1.425 237 Y CB 0.655 38.864 38.460 -0.419 0.000 1.291 237 Y HN 0.662 nan 8.280 nan 0.000 0.562 238 S N 4.199 119.381 115.700 -0.864 0.000 2.537 238 S HA 0.199 4.433 4.470 -0.395 0.000 0.271 238 S C 0.180 174.247 174.600 -0.888 0.000 1.148 238 S CA -0.920 56.834 58.200 -0.743 0.000 0.868 238 S CB 1.626 64.656 63.200 -0.282 0.000 1.115 238 S HN 0.790 nan 8.310 nan 0.000 0.461 239 E N 2.177 122.030 120.200 -0.578 0.000 2.033 239 E HA -0.232 3.882 4.350 -0.395 0.000 0.199 239 E C 1.855 178.324 176.600 -0.218 0.000 1.011 239 E CA 2.144 58.351 56.400 -0.323 0.000 0.815 239 E CB -0.269 29.353 29.700 -0.129 0.000 0.755 239 E HN 0.789 nan 8.360 nan 0.000 0.451 240 K N 1.013 121.313 120.400 -0.166 0.000 2.015 240 K HA -0.232 3.851 4.320 -0.395 0.000 0.216 240 K C 1.773 178.317 176.600 -0.094 0.000 1.052 240 K CA 2.247 58.472 56.287 -0.103 0.000 0.937 240 K CB -1.161 31.291 32.500 -0.079 0.000 0.719 240 K HN 0.239 nan 8.250 nan 0.000 0.446 241 D N 1.013 121.342 120.400 -0.118 0.000 2.117 241 D HA -0.211 4.192 4.640 -0.395 0.000 0.198 241 D C 1.743 178.018 176.300 -0.041 0.000 0.982 241 D CA 1.345 55.302 54.000 -0.071 0.000 0.828 241 D CB -0.566 40.200 40.800 -0.057 0.000 0.967 241 D HN 0.358 nan 8.370 nan 0.000 0.464 242 D N 0.619 120.973 120.400 -0.077 0.000 2.248 242 D HA -0.300 4.103 4.640 -0.395 0.000 0.191 242 D C 1.782 178.120 176.300 0.063 0.000 1.013 242 D CA 1.754 55.775 54.000 0.035 0.000 0.883 242 D CB -0.228 40.551 40.800 -0.036 0.000 0.915 242 D HN 0.447 nan 8.370 nan 0.000 0.448 243 E N -0.793 119.420 120.200 0.022 0.000 2.160 243 E HA -0.113 4.001 4.350 -0.395 0.000 0.195 243 E C 1.507 178.133 176.600 0.043 0.000 0.991 243 E CA 0.566 56.990 56.400 0.039 0.000 0.810 243 E CB 0.067 29.780 29.700 0.022 0.000 0.742 243 E HN 0.193 nan 8.360 nan 0.000 0.466 244 R N 0.240 120.756 120.500 0.026 0.000 2.586 244 R HA 0.076 4.179 4.340 -0.395 0.000 0.306 244 R C -0.132 176.176 176.300 0.014 0.000 1.079 244 R CA 0.011 56.121 56.100 0.016 0.000 1.083 244 R CB 0.430 30.730 30.300 -0.001 0.000 1.306 244 R HN -0.177 nan 8.270 nan 0.000 0.567 245 K N 0.108 120.529 120.400 0.035 0.000 2.861 245 K HA 0.212 4.296 4.320 -0.395 0.000 0.210 245 K C 0.222 176.844 176.600 0.037 0.000 1.112 245 K CA -0.170 56.131 56.287 0.024 0.000 1.076 245 K CB 1.011 33.530 32.500 0.031 0.000 0.853 245 K HN 0.179 nan 8.250 nan 0.000 0.463 246 G N 0.358 109.182 108.800 0.040 0.000 2.594 246 G HA2 0.442 4.165 3.960 -0.395 0.000 0.243 246 G HA3 0.442 4.165 3.960 -0.395 0.000 0.243 246 G C -0.422 174.505 174.900 0.044 0.000 1.229 246 G CA -0.219 44.912 45.100 0.051 0.000 0.843 246 G HN 0.292 nan 8.290 nan 0.000 0.578 247 A N 0.830 123.701 122.820 0.085 0.000 2.387 247 A HA 0.694 4.777 4.320 -0.395 0.000 0.303 247 A C 0.439 178.129 177.584 0.177 0.000 1.145 247 A CA -0.684 51.419 52.037 0.111 0.000 0.801 247 A CB 1.385 20.450 19.000 0.109 0.000 1.342 247 A HN 0.820 nan 8.150 nan 0.000 0.440 248 N N 0.251 119.061 118.700 0.183 0.000 2.291 248 N HA 0.179 4.683 4.740 -0.395 0.000 0.244 248 N C -1.080 174.493 175.510 0.106 0.000 1.216 248 N CA -0.090 53.097 53.050 0.228 0.000 0.879 248 N CB -0.221 38.384 38.487 0.196 0.000 1.167 248 N HN 0.467 nan 8.380 nan 0.000 0.515 249 L N 0.705 121.949 121.223 0.035 0.000 2.292 249 L HA 0.430 4.533 4.340 -0.395 0.000 0.284 249 L C -0.395 176.393 176.870 -0.136 0.000 1.065 249 L CA -1.041 53.712 54.840 -0.146 0.000 0.806 249 L CB 1.170 43.172 42.059 -0.095 0.000 1.175 249 L HN 0.004 nan 8.230 nan 0.000 0.431 250 L N 4.904 126.018 121.223 -0.181 0.000 2.298 250 L HA 0.534 4.637 4.340 -0.395 0.000 0.284 250 L C -0.741 176.135 176.870 0.010 0.000 1.013 250 L CA -0.164 54.609 54.840 -0.112 0.000 0.824 250 L CB 1.179 43.164 42.059 -0.125 0.000 1.221 250 L HN 0.380 nan 8.230 nan 0.000 0.418 251 L N 3.748 125.043 121.223 0.120 0.000 2.322 251 L HA 0.643 4.746 4.340 -0.395 0.000 0.279 251 L C 0.290 177.231 176.870 0.118 0.000 1.036 251 L CA -0.091 54.842 54.840 0.155 0.000 0.807 251 L CB 1.789 43.995 42.059 0.245 0.000 1.226 251 L HN 0.610 nan 8.230 nan 0.000 0.433 252 S N 1.465 117.140 115.700 -0.042 0.000 2.774 252 S HA 0.828 5.062 4.470 -0.395 0.000 0.297 252 S C -0.819 173.617 174.600 -0.272 0.000 1.143 252 S CA -0.466 57.521 58.200 -0.354 0.000 1.090 252 S CB 0.872 63.828 63.200 -0.406 0.000 1.019 252 S HN 0.705 nan 8.310 nan 0.000 0.482 253 A N 3.553 126.194 122.820 -0.298 0.000 2.318 253 A HA 0.758 4.841 4.320 -0.395 0.000 0.324 253 A C 0.435 177.802 177.584 -0.363 0.000 1.170 253 A CA -0.690 51.113 52.037 -0.390 0.000 0.810 253 A CB 0.826 19.341 19.000 -0.807 0.000 1.198 253 A HN 1.053 nan 8.150 nan 0.000 0.484 254 S N 2.415 117.950 115.700 -0.275 0.000 2.572 254 S HA 0.167 4.400 4.470 -0.395 0.000 0.267 254 S C -1.922 172.649 174.600 -0.049 0.000 1.361 254 S CA -0.286 57.831 58.200 -0.138 0.000 1.009 254 S CB -0.212 62.936 63.200 -0.087 0.000 0.888 254 S HN 0.478 nan 8.310 nan 0.000 0.553 255 P HA -0.010 nan 4.420 nan 0.000 0.231 255 P C 0.381 177.817 177.300 0.226 0.000 1.158 255 P CA 1.107 64.353 63.100 0.244 0.000 0.763 255 P CB -0.148 31.658 31.700 0.176 0.000 0.805 256 D N -2.947 117.543 120.400 0.149 0.000 2.540 256 D HA 0.049 4.452 4.640 -0.395 0.000 0.229 256 D C 0.409 176.833 176.300 0.206 0.000 1.250 256 D CA -0.789 53.303 54.000 0.152 0.000 0.817 256 D CB -0.793 40.045 40.800 0.063 0.000 1.060 256 D HN 0.070 nan 8.370 nan 0.000 0.508 257 F N 0.468 120.372 119.950 -0.077 0.000 3.021 257 F HA -0.262 4.028 4.527 -0.395 0.000 0.294 257 F C 1.929 177.677 175.800 -0.087 0.000 0.761 257 F CA 0.467 58.399 58.000 -0.114 0.000 1.102 257 F CB -1.399 37.447 39.000 -0.258 0.000 1.380 257 F HN 0.282 nan 8.300 nan 0.000 0.387 258 G N -0.506 108.323 108.800 0.048 0.000 2.414 258 G HA2 -0.178 3.545 3.960 -0.395 0.000 0.215 258 G HA3 -0.178 3.545 3.960 -0.395 0.000 0.215 258 G C 0.456 175.351 174.900 -0.008 0.000 1.188 258 G CA 0.910 46.019 45.100 0.015 0.000 0.783 258 G HN 0.409 nan 8.290 nan 0.000 0.537 259 D N 0.358 120.736 120.400 -0.036 0.000 2.277 259 D HA 0.383 4.786 4.640 -0.395 0.000 0.249 259 D C -0.769 175.482 176.300 -0.081 0.000 1.134 259 D CA -0.224 53.745 54.000 -0.052 0.000 0.863 259 D CB 0.840 41.606 40.800 -0.057 0.000 1.143 259 D HN 0.060 nan 8.370 nan 0.000 0.458 260 I N 2.631 123.168 120.570 -0.056 0.000 2.478 260 I HA 0.387 4.321 4.170 -0.395 0.000 0.287 260 I C -0.312 175.782 176.117 -0.039 0.000 1.042 260 I CA -0.788 60.478 61.300 -0.055 0.000 1.067 260 I CB 2.008 40.000 38.000 -0.013 0.000 1.233 260 I HN 0.337 nan 8.210 nan 0.000 0.431 261 A N 6.480 129.268 122.820 -0.054 0.000 2.318 261 A HA 0.857 4.940 4.320 -0.395 0.000 0.324 261 A C -0.635 176.940 177.584 -0.015 0.000 1.170 261 A CA -0.526 51.492 52.037 -0.031 0.000 0.810 261 A CB 1.170 20.147 19.000 -0.038 0.000 1.198 261 A HN 0.429 nan 8.150 nan 0.000 0.484 262 V N 2.067 121.974 119.914 -0.010 0.000 2.630 262 V HA 0.801 4.684 4.120 -0.395 0.000 0.305 262 V C 0.345 176.410 176.094 -0.049 0.000 1.046 262 V CA -0.071 62.206 62.300 -0.038 0.000 0.934 262 V CB 1.478 33.273 31.823 -0.046 0.000 1.003 262 V HN 1.223 nan 8.190 nan 0.000 0.451 263 S N 1.889 117.514 115.700 -0.125 0.000 2.656 263 S HA 0.712 4.945 4.470 -0.395 0.000 0.273 263 S C -1.370 173.038 174.600 -0.321 0.000 1.168 263 S CA -1.006 57.130 58.200 -0.106 0.000 0.817 263 S CB 1.702 64.897 63.200 -0.008 0.000 1.146 263 S HN 0.725 nan 8.310 nan 0.000 0.475 264 H N -0.376 118.674 119.070 -0.034 0.000 2.495 264 H HA 0.649 4.968 4.556 -0.394 0.000 0.348 264 H C -0.664 174.599 175.328 -0.109 0.000 1.113 264 H CA -0.710 55.310 56.048 -0.047 0.000 1.195 264 H CB 1.842 31.594 29.762 -0.016 0.000 1.521 264 H HN 0.647 nan 8.280 nan 0.000 0.509 265 V N 1.484 121.359 119.914 -0.064 0.000 2.289 265 V HA 0.799 4.683 4.120 -0.395 0.000 0.272 265 V C 0.766 176.839 176.094 -0.036 0.000 1.026 265 V CA -0.081 62.046 62.300 -0.289 0.000 0.807 265 V CB 0.175 31.500 31.823 -0.829 0.000 1.044 265 V HN 1.156 nan 8.190 nan 0.000 0.443 266 G N 3.136 112.019 108.800 0.138 0.000 2.632 266 G HA2 0.297 4.020 3.960 -0.395 0.000 0.224 266 G HA3 0.297 4.020 3.960 -0.395 0.000 0.224 266 G C 0.111 175.098 174.900 0.145 0.000 1.341 266 G CA 0.044 45.334 45.100 0.317 0.000 0.880 266 G HN 2.057 nan 8.290 nan 0.000 0.566 267 A N -0.999 121.869 122.820 0.080 0.000 2.316 267 A HA 0.693 4.776 4.320 -0.395 0.000 0.284 267 A C 0.675 178.261 177.584 0.005 0.000 1.115 267 A CA 0.309 52.354 52.037 0.013 0.000 0.812 267 A CB 1.103 20.079 19.000 -0.041 0.000 1.064 267 A HN 1.884 nan 8.150 nan 0.000 0.489 268 V N 2.273 122.185 119.914 -0.003 0.000 2.529 268 V HA 0.170 4.053 4.120 -0.395 0.000 0.292 268 V C -0.076 175.970 176.094 -0.080 0.000 1.028 268 V CA 0.346 62.636 62.300 -0.016 0.000 1.074 268 V CB 1.002 32.822 31.823 -0.004 0.000 0.958 268 V HN 0.540 nan 8.190 nan 0.000 0.481 269 V N 8.615 128.457 119.914 -0.120 0.000 2.289 269 V HA 0.234 4.118 4.120 -0.395 0.000 0.272 269 V C -1.391 174.605 176.094 -0.164 0.000 1.026 269 V CA -1.182 60.983 62.300 -0.226 0.000 0.807 269 V CB 1.194 32.754 31.823 -0.438 0.000 1.044 269 V HN 0.697 nan 8.190 nan 0.000 0.443 270 P HA -0.264 nan 4.420 nan 0.000 0.222 270 P C 1.632 178.929 177.300 -0.005 0.000 1.155 270 P CA 2.419 65.493 63.100 -0.045 0.000 0.890 270 P CB 0.064 31.737 31.700 -0.045 0.000 0.790 271 T N -6.570 107.981 114.554 -0.005 0.000 3.081 271 T HA 0.010 4.123 4.350 -0.395 0.000 0.250 271 T C 0.602 175.458 174.700 0.260 0.000 1.100 271 T CA 0.074 62.240 62.100 0.110 0.000 1.038 271 T CB -0.780 68.165 68.868 0.127 0.000 0.962 271 T HN 0.247 nan 8.240 nan 0.000 0.516 272 H N 0.322 119.370 119.070 -0.036 0.000 2.467 272 H HA 0.609 4.929 4.556 -0.394 0.000 0.326 272 H C -0.048 175.235 175.328 -0.075 0.000 1.094 272 H CA -1.141 54.877 56.048 -0.049 0.000 1.253 272 H CB 1.630 31.292 29.762 -0.166 0.000 1.439 272 H HN 0.398 nan 8.280 nan 0.000 0.479 273 G N 2.611 111.456 108.800 0.075 0.000 2.687 273 G HA2 0.345 4.069 3.960 -0.395 0.000 0.301 273 G HA3 0.345 4.069 3.960 -0.395 0.000 0.301 273 G C -1.001 173.937 174.900 0.063 0.000 1.416 273 G CA -0.659 44.467 45.100 0.042 0.000 1.005 273 G HN 0.372 nan 8.290 nan 0.000 0.509 274 F N 1.675 121.736 119.950 0.185 0.000 2.623 274 F HA 0.116 4.405 4.527 -0.396 0.000 0.386 274 F C 1.827 177.757 175.800 0.217 0.000 1.068 274 F CA 1.182 59.306 58.000 0.206 0.000 1.265 274 F CB 1.077 40.185 39.000 0.181 0.000 1.026 274 F HN 0.511 nan 8.300 nan 0.000 0.568 275 S N -0.765 115.186 115.700 0.419 0.000 2.631 275 S HA 0.336 4.570 4.470 -0.395 0.000 0.246 275 S C 0.294 175.096 174.600 0.337 0.000 1.068 275 S CA 0.102 58.500 58.200 0.329 0.000 0.995 275 S CB 0.615 63.959 63.200 0.240 0.000 0.944 275 S HN 0.475 nan 8.310 nan 0.000 0.529 276 S N 0.143 116.068 115.700 0.375 0.000 2.567 276 S HA 0.756 4.989 4.470 -0.395 0.000 0.270 276 S C -2.001 172.846 174.600 0.412 0.000 1.152 276 S CA -0.916 57.486 58.200 0.337 0.000 0.835 276 S CB 1.382 64.714 63.200 0.219 0.000 1.115 276 S HN 0.707 nan 8.310 nan 0.000 0.459 277 F N 0.781 120.768 119.950 0.061 0.000 2.668 277 F HA 0.850 5.140 4.527 -0.395 0.000 0.309 277 F C -1.484 174.249 175.800 -0.111 0.000 1.117 277 F CA -0.910 57.061 58.000 -0.049 0.000 0.951 277 F CB 1.209 40.121 39.000 -0.146 0.000 1.323 277 F HN 0.324 nan 8.300 nan 0.000 0.451 278 K N 1.854 122.141 120.400 -0.188 0.000 2.502 278 K HA 0.404 4.487 4.320 -0.395 0.000 0.257 278 K C -1.734 174.785 176.600 -0.134 0.000 0.938 278 K CA -0.639 55.496 56.287 -0.254 0.000 0.819 278 K CB 2.440 35.000 32.500 0.101 0.000 1.333 278 K HN 0.610 nan 8.250 nan 0.000 0.434 279 F N 1.891 121.832 119.950 -0.016 0.000 2.538 279 F HA 0.210 4.501 4.527 -0.393 0.000 0.371 279 F C 1.295 177.040 175.800 -0.092 0.000 1.087 279 F CA -0.310 57.651 58.000 -0.066 0.000 1.250 279 F CB -0.016 38.890 39.000 -0.157 0.000 1.110 279 F HN 0.226 nan 8.300 nan 0.000 0.570 280 I N 5.848 126.418 120.570 0.001 0.000 2.598 280 I HA 0.054 3.987 4.170 -0.395 0.000 0.284 280 I C -1.994 173.839 176.117 -0.474 0.000 1.140 280 I CA -1.618 59.440 61.300 -0.402 0.000 1.420 280 I CB 0.127 38.006 38.000 -0.201 0.000 1.387 280 I HN 0.318 nan 8.210 nan 0.000 0.553 281 P HA 0.015 nan 4.420 nan 0.000 0.268 281 P C -0.413 176.730 177.300 -0.262 0.000 1.208 281 P CA 0.065 62.874 63.100 -0.485 0.000 0.777 281 P CB 0.186 31.486 31.700 -0.668 0.000 0.875 282 N N -1.272 117.358 118.700 -0.116 0.000 2.721 282 N HA -0.182 4.321 4.740 -0.395 0.000 0.249 282 N C -0.011 175.462 175.510 -0.061 0.000 1.072 282 N CA 1.166 54.184 53.050 -0.053 0.000 0.710 282 N CB -2.296 36.200 38.487 0.015 0.000 0.993 282 N HN 0.570 nan 8.380 nan 0.000 0.547 283 T N -5.039 109.455 114.554 -0.100 0.000 3.145 283 T HA 0.206 4.320 4.350 -0.395 0.000 0.281 283 T C 0.241 174.872 174.700 -0.114 0.000 1.003 283 T CA -0.036 62.011 62.100 -0.088 0.000 0.901 283 T CB 0.470 69.290 68.868 -0.080 0.000 1.112 283 T HN 0.133 nan 8.240 nan 0.000 0.535 284 D N 1.910 122.228 120.400 -0.137 0.000 3.012 284 D HA -0.136 4.268 4.640 -0.395 0.000 0.222 284 D C -0.288 175.847 176.300 -0.275 0.000 1.167 284 D CA 1.385 55.282 54.000 -0.173 0.000 0.854 284 D CB -1.536 39.187 40.800 -0.128 0.000 1.107 284 D HN 0.566 nan 8.370 nan 0.000 0.421 285 D N -0.911 119.288 120.400 -0.334 0.000 2.751 285 D HA -0.214 4.189 4.640 -0.395 0.000 0.233 285 D C 1.333 177.382 176.300 -0.419 0.000 1.149 285 D CA 0.809 54.455 54.000 -0.591 0.000 0.682 285 D CB -0.549 39.502 40.800 -1.247 0.000 1.068 285 D HN 0.434 nan 8.370 nan 0.000 0.429 286 Q N -0.769 118.917 119.800 -0.190 0.000 2.354 286 Q HA 0.239 4.342 4.340 -0.395 0.000 0.203 286 Q C 1.119 177.101 176.000 -0.031 0.000 0.933 286 Q CA 0.676 56.417 55.803 -0.103 0.000 0.901 286 Q CB 0.949 29.643 28.738 -0.073 0.000 1.007 286 Q HN 0.532 nan 8.270 nan 0.000 0.495 287 I N 1.007 121.572 120.570 -0.009 0.000 2.465 287 I HA 0.405 4.338 4.170 -0.395 0.000 0.291 287 I C -0.448 175.664 176.117 -0.009 0.000 1.014 287 I CA -0.752 60.539 61.300 -0.016 0.000 1.093 287 I CB 1.893 39.878 38.000 -0.024 0.000 1.267 287 I HN -0.162 nan 8.210 nan 0.000 0.431 288 I N 5.835 126.294 120.570 -0.185 0.000 2.530 288 I HA 0.437 4.370 4.170 -0.395 0.000 0.297 288 I C -0.538 175.322 176.117 -0.427 0.000 1.011 288 I CA -1.010 60.112 61.300 -0.296 0.000 1.107 288 I CB 2.590 40.323 38.000 -0.445 0.000 1.285 288 I HN 0.242 nan 8.210 nan 0.000 0.436 289 V N 5.437 125.249 119.914 -0.170 0.000 2.483 289 V HA 0.889 4.772 4.120 -0.395 0.000 0.295 289 V C -0.391 175.692 176.094 -0.019 0.000 1.035 289 V CA -0.088 62.155 62.300 -0.096 0.000 0.896 289 V CB 1.432 33.277 31.823 0.037 0.000 0.986 289 V HN 0.862 nan 8.190 nan 0.000 0.447 290 A N 6.568 129.434 122.820 0.078 0.000 2.475 290 A HA 0.849 4.932 4.320 -0.395 0.000 0.301 290 A C -1.418 176.387 177.584 0.368 0.000 1.059 290 A CA -0.738 51.479 52.037 0.300 0.000 0.710 290 A CB 1.637 20.931 19.000 0.490 0.000 1.288 290 A HN 0.842 nan 8.150 nan 0.000 0.408 291 L N 1.596 123.052 121.223 0.389 0.000 2.295 291 L HA 0.500 4.603 4.340 -0.395 0.000 0.285 291 L C 0.004 177.087 176.870 0.356 0.000 1.035 291 L CA -0.442 54.598 54.840 0.333 0.000 0.806 291 L CB 1.684 43.903 42.059 0.266 0.000 1.214 291 L HN 0.644 nan 8.230 nan 0.000 0.426 292 K N 2.114 122.667 120.400 0.255 0.000 2.274 292 K HA 0.446 4.529 4.320 -0.395 0.000 0.262 292 K C -0.482 176.227 176.600 0.182 0.000 0.961 292 K CA -0.439 55.925 56.287 0.128 0.000 0.833 292 K CB 2.252 34.732 32.500 -0.032 0.000 1.102 292 K HN 0.722 nan 8.250 nan 0.000 0.436 293 S N 1.516 117.294 115.700 0.131 0.000 2.713 293 S HA 0.426 4.659 4.470 -0.395 0.000 0.283 293 S C -0.458 174.179 174.600 0.062 0.000 1.161 293 S CA -0.787 57.461 58.200 0.081 0.000 0.999 293 S CB 1.990 65.229 63.200 0.066 0.000 1.039 293 S HN 0.655 nan 8.310 nan 0.000 0.548 294 E N -0.502 119.712 120.200 0.023 0.000 2.308 294 E HA 0.337 4.450 4.350 -0.395 0.000 0.275 294 E C -1.760 174.858 176.600 0.030 0.000 0.890 294 E CA -0.253 56.176 56.400 0.048 0.000 0.754 294 E CB 1.676 31.410 29.700 0.056 0.000 1.207 294 E HN 0.782 nan 8.360 nan 0.000 0.426 295 E N 4.016 124.247 120.200 0.052 0.000 3.074 295 E HA 0.086 4.199 4.350 -0.395 0.000 0.287 295 E C -1.621 175.007 176.600 0.048 0.000 1.194 295 E CA -0.350 56.072 56.400 0.036 0.000 0.836 295 E CB 0.694 30.405 29.700 0.019 0.000 1.468 295 E HN 0.380 nan 8.360 nan 0.000 0.383 296 D N 2.152 122.589 120.400 0.062 0.000 2.393 296 D HA 0.016 4.419 4.640 -0.395 0.000 0.232 296 D C -0.398 175.923 176.300 0.036 0.000 1.192 296 D CA 0.268 54.298 54.000 0.051 0.000 0.882 296 D CB 0.443 41.282 40.800 0.065 0.000 1.038 296 D HN 0.401 nan 8.370 nan 0.000 0.499 297 S N 2.472 118.187 115.700 0.024 0.000 3.798 297 S HA -0.100 4.133 4.470 -0.395 0.000 0.351 297 S C 1.243 175.853 174.600 0.016 0.000 0.789 297 S CA 0.841 59.051 58.200 0.016 0.000 1.322 297 S CB -1.645 61.562 63.200 0.013 0.000 1.663 297 S HN 1.385 nan 8.310 nan 0.000 0.521 298 G N 3.893 112.699 108.800 0.011 0.000 2.900 298 G HA2 -0.406 3.317 3.960 -0.395 0.000 0.223 298 G HA3 -0.406 3.317 3.960 -0.395 0.000 0.223 298 G C 0.134 175.038 174.900 0.006 0.000 1.293 298 G CA 0.710 45.815 45.100 0.008 0.000 0.792 298 G HN 1.923 nan 8.290 nan 0.000 0.527 299 R N 0.313 120.822 120.500 0.015 0.000 2.316 299 R HA 0.643 4.746 4.340 -0.395 0.000 0.314 299 R C -0.371 175.932 176.300 0.005 0.000 1.069 299 R CA -0.005 56.104 56.100 0.014 0.000 0.959 299 R CB 1.632 31.952 30.300 0.034 0.000 0.987 299 R HN 0.844 nan 8.270 nan 0.000 0.446 300 V N 3.211 123.110 119.914 -0.024 0.000 2.487 300 V HA 0.854 4.737 4.120 -0.395 0.000 0.298 300 V C -1.015 175.015 176.094 -0.108 0.000 1.028 300 V CA -0.112 62.155 62.300 -0.055 0.000 0.860 300 V CB 1.324 33.105 31.823 -0.069 0.000 0.991 300 V HN 1.113 nan 8.190 nan 0.000 0.427 301 A N 4.493 127.225 122.820 -0.147 0.000 2.572 301 A HA 0.904 4.987 4.320 -0.395 0.000 0.295 301 A C -0.768 176.586 177.584 -0.383 0.000 1.072 301 A CA -0.536 51.317 52.037 -0.307 0.000 0.691 301 A CB 2.310 21.083 19.000 -0.380 0.000 1.291 301 A HN 0.880 nan 8.150 nan 0.000 0.404 302 S N -0.087 115.324 115.700 -0.481 0.000 2.521 302 S HA 0.751 4.985 4.470 -0.395 0.000 0.295 302 S C -1.545 172.791 174.600 -0.440 0.000 1.098 302 S CA -0.171 57.858 58.200 -0.285 0.000 0.999 302 S CB 0.688 63.904 63.200 0.027 0.000 1.034 302 S HN 0.476 nan 8.310 nan 0.000 0.483 303 Y N 1.559 121.883 120.300 0.040 0.000 2.549 303 Y HA 0.703 5.017 4.550 -0.394 0.000 0.339 303 Y C 0.048 176.037 175.900 0.149 0.000 1.053 303 Y CA -0.911 57.235 58.100 0.076 0.000 1.105 303 Y CB 1.154 39.633 38.460 0.031 0.000 1.258 303 Y HN 0.533 nan 8.280 nan 0.000 0.478 304 I N 3.793 124.570 120.570 0.346 0.000 2.892 304 I HA 0.620 4.553 4.170 -0.395 0.000 0.306 304 I C -1.035 175.283 176.117 0.335 0.000 1.078 304 I CA -1.054 60.437 61.300 0.319 0.000 1.032 304 I CB 1.817 40.002 38.000 0.309 0.000 1.229 304 I HN 0.841 nan 8.210 nan 0.000 0.435 305 M N 5.041 124.844 119.600 0.338 0.000 2.949 305 M HA 0.820 5.064 4.480 -0.395 0.000 0.270 305 M C -2.258 174.183 176.300 0.236 0.000 1.221 305 M CA -0.734 54.801 55.300 0.392 0.000 0.818 305 M CB 2.043 35.036 32.600 0.656 0.000 1.635 305 M HN 0.564 nan 8.290 nan 0.000 0.492 306 A N 1.756 124.707 122.820 0.219 0.000 2.459 306 A HA 0.861 4.945 4.320 -0.395 0.000 0.296 306 A C -1.707 175.829 177.584 -0.080 0.000 1.039 306 A CA -0.548 51.434 52.037 -0.092 0.000 0.698 306 A CB 1.131 20.134 19.000 0.004 0.000 1.261 306 A HN 1.078 nan 8.150 nan 0.000 0.405 307 F N -0.368 119.521 119.950 -0.103 0.000 2.626 307 F HA 0.832 5.122 4.527 -0.395 0.000 0.311 307 F C 0.327 176.040 175.800 -0.145 0.000 1.088 307 F CA -0.531 57.314 58.000 -0.257 0.000 0.949 307 F CB 0.876 39.465 39.000 -0.685 0.000 1.322 307 F HN 0.611 nan 8.300 nan 0.000 0.461 308 T N -0.914 113.718 114.554 0.130 0.000 2.788 308 T HA 0.298 4.412 4.350 -0.395 0.000 0.287 308 T C 0.960 175.746 174.700 0.143 0.000 1.007 308 T CA -0.665 61.489 62.100 0.090 0.000 1.005 308 T CB 0.842 69.742 68.868 0.053 0.000 1.012 308 T HN 0.812 nan 8.240 nan 0.000 0.530 309 L N 0.665 121.934 121.223 0.078 0.000 2.351 309 L HA -0.044 4.059 4.340 -0.395 0.000 0.220 309 L C 1.176 178.073 176.870 0.045 0.000 1.127 309 L CA 1.405 56.286 54.840 0.067 0.000 0.786 309 L CB -0.408 41.669 42.059 0.031 0.000 0.914 309 L HN 0.820 nan 8.230 nan 0.000 0.443 310 D N -0.761 119.656 120.400 0.030 0.000 2.863 310 D HA 0.148 4.551 4.640 -0.395 0.000 0.323 310 D C 0.854 177.141 176.300 -0.021 0.000 1.286 310 D CA 0.099 54.103 54.000 0.007 0.000 0.921 310 D CB 0.339 41.152 40.800 0.022 0.000 1.024 310 D HN 0.127 nan 8.370 nan 0.000 0.505 311 G N 1.797 110.529 108.800 -0.113 0.000 2.341 311 G HA2 -0.309 3.414 3.960 -0.395 0.000 0.292 311 G HA3 -0.309 3.414 3.960 -0.395 0.000 0.292 311 G C 0.127 174.973 174.900 -0.090 0.000 1.021 311 G CA -0.200 44.783 45.100 -0.195 0.000 0.905 311 G HN 0.455 nan 8.290 nan 0.000 0.508 312 R N -0.407 120.062 120.500 -0.052 0.000 2.312 312 R HA 0.423 4.526 4.340 -0.395 0.000 0.310 312 R C -0.274 176.086 176.300 0.100 0.000 1.064 312 R CA -0.878 55.262 56.100 0.067 0.000 0.983 312 R CB 0.024 30.366 30.300 0.071 0.000 1.139 312 R HN 0.125 nan 8.270 nan 0.000 0.536 313 F N 3.470 123.525 119.950 0.175 0.000 2.484 313 F HA 0.085 4.375 4.527 -0.395 0.000 0.360 313 F C 1.679 177.567 175.800 0.146 0.000 1.101 313 F CA 0.189 58.314 58.000 0.209 0.000 1.251 313 F CB 0.910 40.018 39.000 0.180 0.000 1.132 313 F HN 0.365 nan 8.300 nan 0.000 0.570 314 L N 3.136 124.535 121.223 0.294 0.000 2.672 314 L HA 0.267 4.371 4.340 -0.395 0.000 0.236 314 L C -0.514 176.479 176.870 0.204 0.000 1.092 314 L CA 0.065 55.023 54.840 0.197 0.000 0.887 314 L CB 0.391 42.524 42.059 0.123 0.000 1.168 314 L HN 0.389 nan 8.230 nan 0.000 0.502 315 L N 1.980 123.372 121.223 0.282 0.000 2.427 315 L HA 0.570 4.674 4.340 -0.395 0.000 0.264 315 L C -2.535 174.535 176.870 0.332 0.000 0.989 315 L CA -1.813 53.180 54.840 0.254 0.000 0.865 315 L CB 1.176 43.359 42.059 0.206 0.000 1.209 315 L HN -0.271 nan 8.230 nan 0.000 0.430 316 P HA -0.118 nan 4.420 nan 0.000 0.266 316 P C -0.439 176.916 177.300 0.092 0.000 1.180 316 P CA 0.219 63.329 63.100 0.017 0.000 0.765 316 P CB 0.446 32.139 31.700 -0.012 0.000 0.806 317 E N 1.571 121.776 120.200 0.008 0.000 2.734 317 E HA -0.000 4.113 4.350 -0.395 0.000 0.235 317 E C -0.267 176.438 176.600 0.175 0.000 1.107 317 E CA 0.277 56.749 56.400 0.121 0.000 0.951 317 E CB -0.220 29.478 29.700 -0.002 0.000 0.955 317 E HN 0.367 nan 8.360 nan 0.000 0.515 318 T N 1.965 116.676 114.554 0.261 0.000 2.829 318 T HA 0.305 4.418 4.350 -0.395 0.000 0.280 318 T C -0.182 174.715 174.700 0.329 0.000 0.999 318 T CA -1.140 61.122 62.100 0.270 0.000 0.983 318 T CB 1.667 70.665 68.868 0.216 0.000 0.968 318 T HN 0.336 nan 8.240 nan 0.000 0.446 319 K N 2.316 122.889 120.400 0.289 0.000 2.350 319 K HA 0.321 4.404 4.320 -0.395 0.000 0.279 319 K C 0.582 177.202 176.600 0.033 0.000 1.027 319 K CA -0.540 55.770 56.287 0.038 0.000 0.969 319 K CB 0.255 32.711 32.500 -0.073 0.000 0.954 319 K HN 0.810 nan 8.250 nan 0.000 0.474 320 I N -0.076 120.467 120.570 -0.045 0.000 4.240 320 I HA 0.444 4.377 4.170 -0.395 0.000 0.331 320 I C 0.353 176.404 176.117 -0.110 0.000 1.381 320 I CA -0.555 60.693 61.300 -0.086 0.000 1.136 320 I CB 1.051 38.957 38.000 -0.158 0.000 1.137 320 I HN 0.631 nan 8.210 nan 0.000 0.411 321 G N 0.086 108.848 108.800 -0.063 0.000 2.338 321 G HA2 0.272 3.995 3.960 -0.395 0.000 0.295 321 G HA3 0.272 3.995 3.960 -0.395 0.000 0.295 321 G C -0.581 174.236 174.900 -0.139 0.000 1.461 321 G CA -0.215 44.876 45.100 -0.016 0.000 0.817 321 G HN -0.169 nan 8.290 nan 0.000 0.556 322 S N -0.757 114.861 115.700 -0.137 0.000 2.568 322 S HA 0.413 4.646 4.470 -0.395 0.000 0.232 322 S C 0.640 175.128 174.600 -0.187 0.000 0.975 322 S CA 0.435 58.548 58.200 -0.144 0.000 0.949 322 S CB -0.064 63.087 63.200 -0.081 0.000 0.829 322 S HN 1.487 nan 8.310 nan 0.000 0.479 323 V N -1.547 118.179 119.914 -0.314 0.000 3.126 323 V HA 0.679 4.563 4.120 -0.395 0.000 0.314 323 V C -1.073 174.717 176.094 -0.507 0.000 1.138 323 V CA -1.580 60.493 62.300 -0.378 0.000 1.034 323 V CB 1.246 32.823 31.823 -0.411 0.000 1.075 323 V HN -0.153 nan 8.190 nan 0.000 0.442 324 K N 1.600 121.767 120.400 -0.389 0.000 2.383 324 K HA 0.407 4.490 4.320 -0.395 0.000 0.286 324 K C -1.415 174.947 176.600 -0.397 0.000 1.051 324 K CA 0.471 56.587 56.287 -0.285 0.000 0.974 324 K CB -0.107 32.300 32.500 -0.154 0.000 0.968 324 K HN 0.634 nan 8.250 nan 0.000 0.475 325 Y N 1.603 121.853 120.300 -0.084 0.000 2.342 325 Y HA 0.148 4.461 4.550 -0.395 0.000 0.338 325 Y C 0.936 176.833 175.900 -0.006 0.000 0.965 325 Y CA -0.606 57.449 58.100 -0.075 0.000 1.159 325 Y CB 1.623 40.033 38.460 -0.082 0.000 1.157 325 Y HN 0.656 nan 8.280 nan 0.000 0.486 326 E N 1.465 121.762 120.200 0.162 0.000 2.476 326 E HA 0.291 4.404 4.350 -0.395 0.000 0.199 326 E C 0.267 176.961 176.600 0.158 0.000 1.021 326 E CA 0.039 56.522 56.400 0.139 0.000 0.907 326 E CB 0.734 30.486 29.700 0.087 0.000 0.974 326 E HN 0.742 nan 8.360 nan 0.000 0.489 327 G N 0.399 109.285 108.800 0.143 0.000 2.753 327 G HA2 0.519 4.242 3.960 -0.395 0.000 0.295 327 G HA3 0.519 4.242 3.960 -0.395 0.000 0.295 327 G C -1.668 173.279 174.900 0.079 0.000 1.437 327 G CA -0.580 44.594 45.100 0.123 0.000 1.094 327 G HN 0.111 nan 8.290 nan 0.000 0.540 328 I N 0.963 121.568 120.570 0.058 0.000 2.465 328 I HA 0.789 4.723 4.170 -0.395 0.000 0.291 328 I C -1.028 175.052 176.117 -0.061 0.000 1.014 328 I CA -0.742 60.547 61.300 -0.018 0.000 1.093 328 I CB 2.210 40.192 38.000 -0.029 0.000 1.267 328 I HN 0.477 nan 8.210 nan 0.000 0.431 329 E N 5.155 125.283 120.200 -0.120 0.000 2.408 329 E HA 0.447 4.561 4.350 -0.395 0.000 0.275 329 E C -1.876 174.585 176.600 -0.232 0.000 0.935 329 E CA -0.523 55.829 56.400 -0.079 0.000 0.775 329 E CB 1.532 31.279 29.700 0.080 0.000 1.277 329 E HN 0.356 nan 8.360 nan 0.000 0.455 330 F N 3.646 123.618 119.950 0.036 0.000 2.350 330 F HA 0.373 4.664 4.527 -0.393 0.000 0.365 330 F C 0.469 176.206 175.800 -0.105 0.000 1.122 330 F CA -0.586 57.361 58.000 -0.087 0.000 1.139 330 F CB 0.230 39.080 39.000 -0.249 0.000 1.220 330 F HN 0.296 nan 8.300 nan 0.000 0.499 331 I N 0.000 120.604 120.570 0.056 0.000 2.984 331 I HA 0.000 3.933 4.170 -0.395 0.000 0.288 331 I CA 0.000 61.315 61.300 0.026 0.000 1.566 331 I CB 0.000 38.000 38.000 0.000 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494