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 3akf_1_A DATA FIRST_RESID 9 DATA SEQUENCE TFTNPLAEKR ADPHIFKHTD GYYYFTATVP EYDRIVLRRA TTLQGLATAP DATA SEQUENCE ETTIWTKHAS GVMGAHIWAP EIHFIDGKWY VYFAAGSTSD VWAIRMYVLE DATA SEQUENCE SGAANPLTGS WTEKGQIATP VSSFSLDATT FVVNGVRHLA WAQRNPAEDN DATA SEQUENCE NTSLFIAKMA NPWTISGTPT EISQPTLSWE TVGYKVNEGP AVIQHGGKVF DATA SEQUENCE LTYSASATDA NYCLGMLSAS ASADLLNAAS WTKSSQPVFK TSEATGQYGP DATA SEQUENCE GHNSFTVSED GKSDILVYHD RNYKDISGDP LNDPNRRTRL QKVYWNADGT DATA SEQUENCE PNFGIPVADG VTPVRFSSYN YPDRYIRHWD FRARIEANVT NLADSQFRVV DATA SEQUENCE TGLAGSGTIS LESANYPGYY LRHKNYEVWV EKNDGSSAFK NDASFSRRAG DATA SEQUENCE LADSADGIAF ESYNYPGRYL RHYENLLRIQ PVSTALDRQD ATFYAEK 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.343 174.700 -0.596 0.000 1.109 9 T CA 0.000 61.840 62.100 -0.432 0.000 1.349 9 T CB 0.000 68.789 68.868 -0.131 0.000 0.612 10 F N 0.108 120.064 119.950 0.010 0.000 2.594 10 F HA 0.784 5.361 4.527 0.083 0.000 0.335 10 F C 0.664 176.464 175.800 -0.001 0.000 1.058 10 F CA -0.966 57.025 58.000 -0.014 0.000 0.981 10 F CB 1.992 40.969 39.000 -0.039 0.000 1.289 10 F HN 0.656 nan 8.300 nan 0.000 0.490 11 T N 1.579 116.250 114.554 0.195 0.000 2.791 11 T HA 0.339 4.734 4.350 0.074 0.000 0.288 11 T C -0.732 174.015 174.700 0.078 0.000 0.999 11 T CA -0.831 61.335 62.100 0.111 0.000 0.952 11 T CB 0.398 69.311 68.868 0.075 0.000 0.938 11 T HN 0.304 nan 8.240 nan 0.000 0.444 12 N N 4.278 123.018 118.700 0.065 0.000 2.456 12 N HA 0.465 5.249 4.740 0.074 0.000 0.288 12 N C -2.666 172.855 175.510 0.019 0.000 1.059 12 N CA -1.642 51.419 53.050 0.018 0.000 0.946 12 N CB 1.716 40.210 38.487 0.012 0.000 1.150 12 N HN 0.284 nan 8.380 nan 0.000 0.479 13 P HA 0.223 nan 4.420 nan 0.000 0.282 13 P C 0.794 178.071 177.300 -0.039 0.000 1.259 13 P CA -0.631 62.448 63.100 -0.035 0.000 0.826 13 P CB 1.258 32.946 31.700 -0.019 0.000 1.064 14 L N 1.070 122.238 121.223 -0.092 0.000 2.095 14 L HA 0.321 4.705 4.340 0.074 0.000 0.204 14 L C 0.434 177.287 176.870 -0.028 0.000 1.080 14 L CA 1.470 56.246 54.840 -0.106 0.000 0.759 14 L CB -0.618 41.288 42.059 -0.254 0.000 0.914 14 L HN 0.475 nan 8.230 nan 0.000 0.439 15 A N -0.519 122.309 122.820 0.014 0.000 2.456 15 A HA 0.508 4.873 4.320 0.074 0.000 0.288 15 A C -0.855 176.776 177.584 0.078 0.000 1.042 15 A CA -0.794 51.303 52.037 0.101 0.000 0.738 15 A CB 0.694 19.861 19.000 0.279 0.000 1.266 15 A HN 0.078 nan 8.150 nan 0.000 0.407 16 E N 1.542 121.778 120.200 0.059 0.000 2.373 16 E HA 0.230 4.624 4.350 0.074 0.000 0.263 16 E C -0.347 176.277 176.600 0.039 0.000 1.073 16 E CA -0.193 56.233 56.400 0.043 0.000 0.894 16 E CB 0.530 30.252 29.700 0.036 0.000 1.008 16 E HN 0.625 nan 8.360 nan 0.000 0.420 17 K N 1.036 121.450 120.400 0.024 0.000 3.035 17 K HA -0.200 4.164 4.320 0.074 0.000 0.262 17 K C -0.354 176.249 176.600 0.005 0.000 1.024 17 K CA 0.667 56.955 56.287 0.002 0.000 0.748 17 K CB -0.593 31.902 32.500 -0.009 0.000 1.247 17 K HN 0.271 nan 8.250 nan 0.000 0.482 18 R N -0.194 120.328 120.500 0.036 0.000 2.483 18 R HA 0.557 4.941 4.340 0.074 0.000 0.303 18 R C -0.438 175.919 176.300 0.095 0.000 0.987 18 R CA -0.300 55.838 56.100 0.062 0.000 0.881 18 R CB 1.855 32.230 30.300 0.125 0.000 1.177 18 R HN 0.240 nan 8.270 nan 0.000 0.451 19 A N 1.363 124.223 122.820 0.067 0.000 2.313 19 A HA 0.592 4.956 4.320 0.074 0.000 0.323 19 A C -0.611 177.086 177.584 0.188 0.000 1.133 19 A CA -0.455 51.647 52.037 0.109 0.000 0.847 19 A CB 0.532 19.466 19.000 -0.109 0.000 1.308 19 A HN 0.762 nan 8.150 nan 0.000 0.475 20 D N -0.457 120.156 120.400 0.354 0.000 2.737 20 D HA -0.105 4.579 4.640 0.074 0.000 0.238 20 D C -2.358 174.042 176.300 0.167 0.000 1.157 20 D CA 1.029 54.997 54.000 -0.053 0.000 0.694 20 D CB -1.716 38.761 40.800 -0.539 0.000 1.021 20 D HN 0.400 nan 8.370 nan 0.000 0.420 21 P HA 0.178 nan 4.420 nan 0.000 0.271 21 P C -0.370 177.189 177.300 0.431 0.000 1.216 21 P CA 0.324 63.674 63.100 0.416 0.000 0.776 21 P CB 0.825 32.737 31.700 0.354 0.000 0.881 22 H N 2.035 121.341 119.070 0.395 0.000 2.782 22 H HA 0.591 5.192 4.556 0.074 0.000 0.347 22 H C -1.139 174.457 175.328 0.447 0.000 1.038 22 H CA -0.603 55.652 56.048 0.345 0.000 1.255 22 H CB 0.619 30.562 29.762 0.301 0.000 1.623 22 H HN 0.205 nan 8.280 nan 0.000 0.525 23 I N 5.696 126.174 120.570 -0.153 0.000 2.436 23 I HA 0.229 4.444 4.170 0.074 0.000 0.289 23 I C -1.133 174.960 176.117 -0.040 0.000 1.010 23 I CA -0.875 60.449 61.300 0.041 0.000 1.098 23 I CB 1.430 39.462 38.000 0.052 0.000 1.266 23 I HN 0.454 nan 8.210 nan 0.000 0.434 24 F N 7.005 127.001 119.950 0.076 0.000 2.444 24 F HA 0.406 4.978 4.527 0.075 0.000 0.342 24 F C -0.007 175.995 175.800 0.337 0.000 1.121 24 F CA -0.643 57.472 58.000 0.190 0.000 0.997 24 F CB 1.168 40.329 39.000 0.268 0.000 1.130 24 F HN 0.302 nan 8.300 nan 0.000 0.454 25 K N 5.602 125.703 120.400 -0.498 0.000 2.267 25 K HA 0.147 4.511 4.320 0.074 0.000 0.282 25 K C -0.922 175.310 176.600 -0.614 0.000 1.078 25 K CA -0.390 55.577 56.287 -0.534 0.000 0.903 25 K CB 0.163 32.337 32.500 -0.543 0.000 1.111 25 K HN 0.760 nan 8.250 nan 0.000 0.475 26 H N 1.400 120.376 119.070 -0.157 0.000 2.495 26 H HA 0.091 4.691 4.556 0.073 0.000 0.350 26 H C 0.968 176.286 175.328 -0.017 0.000 1.202 26 H CA 0.069 56.172 56.048 0.092 0.000 1.322 26 H CB 1.497 31.593 29.762 0.556 0.000 1.544 26 H HN 0.658 nan 8.280 nan 0.000 0.565 27 T N -1.416 112.816 114.554 -0.537 0.000 3.163 27 T HA -0.109 4.285 4.350 0.074 0.000 0.260 27 T C 0.692 175.171 174.700 -0.370 0.000 1.156 27 T CA 0.687 62.531 62.100 -0.427 0.000 1.072 27 T CB -0.236 68.383 68.868 -0.415 0.000 0.937 27 T HN 0.659 nan 8.240 nan 0.000 0.528 28 D N 0.629 120.821 120.400 -0.346 0.000 2.325 28 D HA 0.230 4.914 4.640 0.074 0.000 0.225 28 D C 1.534 177.864 176.300 0.051 0.000 1.096 28 D CA 0.247 54.229 54.000 -0.031 0.000 0.844 28 D CB -0.687 40.253 40.800 0.234 0.000 0.925 28 D HN 0.510 nan 8.370 nan 0.000 0.513 29 G N -0.574 108.187 108.800 -0.065 0.000 2.141 29 G HA2 -0.272 3.732 3.960 0.074 0.000 0.242 29 G HA3 -0.272 3.732 3.960 0.074 0.000 0.242 29 G C -0.423 174.265 174.900 -0.353 0.000 0.982 29 G CA 0.140 45.111 45.100 -0.215 0.000 0.662 29 G HN 0.380 nan 8.290 nan 0.000 0.527 30 Y N -0.990 119.344 120.300 0.057 0.000 2.509 30 Y HA 0.702 5.296 4.550 0.074 0.000 0.341 30 Y C 0.173 176.051 175.900 -0.037 0.000 1.038 30 Y CA -1.379 56.726 58.100 0.008 0.000 1.089 30 Y CB 1.285 39.691 38.460 -0.090 0.000 1.241 30 Y HN 0.117 nan 8.280 nan 0.000 0.468 31 Y N 1.246 121.628 120.300 0.137 0.000 2.342 31 Y HA 0.423 5.018 4.550 0.074 0.000 0.334 31 Y C -1.063 174.826 175.900 -0.018 0.000 1.067 31 Y CA -0.712 57.474 58.100 0.144 0.000 1.128 31 Y CB 0.839 39.349 38.460 0.084 0.000 1.200 31 Y HN 0.417 nan 8.280 nan 0.000 0.464 32 Y N 3.482 124.057 120.300 0.459 0.000 2.341 32 Y HA 0.409 5.004 4.550 0.074 0.000 0.338 32 Y C -0.938 175.202 175.900 0.400 0.000 0.965 32 Y CA -1.222 57.101 58.100 0.373 0.000 1.108 32 Y CB 1.296 39.957 38.460 0.335 0.000 1.180 32 Y HN 0.461 nan 8.280 nan 0.000 0.458 33 F N 3.121 123.216 119.950 0.242 0.000 2.507 33 F HA 0.658 5.230 4.527 0.076 0.000 0.328 33 F C -0.618 175.270 175.800 0.147 0.000 1.136 33 F CA -0.801 57.296 58.000 0.161 0.000 0.930 33 F CB 1.435 40.488 39.000 0.088 0.000 1.166 33 F HN 0.427 nan 8.300 nan 0.000 0.436 34 T N 4.144 118.683 114.554 -0.025 0.000 2.907 34 T HA 0.964 5.359 4.350 0.074 0.000 0.290 34 T C -1.398 173.160 174.700 -0.237 0.000 1.066 34 T CA -0.066 61.903 62.100 -0.218 0.000 1.012 34 T CB 1.448 70.321 68.868 0.010 0.000 1.184 34 T HN 1.211 nan 8.240 nan 0.000 0.522 35 A N 1.035 123.736 122.820 -0.197 0.000 2.544 35 A HA 0.628 4.992 4.320 0.074 0.000 0.291 35 A C -0.643 176.932 177.584 -0.014 0.000 1.055 35 A CA -0.794 51.200 52.037 -0.072 0.000 0.651 35 A CB 0.723 19.634 19.000 -0.149 0.000 1.296 35 A HN 0.713 nan 8.150 nan 0.000 0.431 36 T N 1.670 116.251 114.554 0.046 0.000 2.794 36 T HA 0.489 4.883 4.350 0.074 0.000 0.296 36 T C 0.489 175.237 174.700 0.080 0.000 0.949 36 T CA 0.272 62.439 62.100 0.111 0.000 1.101 36 T CB 0.270 69.204 68.868 0.110 0.000 0.905 36 T HN 1.562 nan 8.240 nan 0.000 0.516 37 V N 2.711 122.677 119.914 0.088 0.000 2.716 37 V HA 0.441 4.605 4.120 0.074 0.000 0.304 37 V C -2.013 174.036 176.094 -0.076 0.000 1.053 37 V CA -2.303 59.998 62.300 0.001 0.000 0.984 37 V CB 1.161 32.971 31.823 -0.021 0.000 1.021 37 V HN 0.448 nan 8.190 nan 0.000 0.467 38 P HA -0.040 nan 4.420 nan 0.000 0.220 38 P C 1.136 178.028 177.300 -0.680 0.000 1.148 38 P CA 1.098 63.935 63.100 -0.438 0.000 0.803 38 P CB 0.236 31.793 31.700 -0.239 0.000 0.782 39 E N -2.120 117.882 120.200 -0.331 0.000 2.268 39 E HA -0.117 4.277 4.350 0.074 0.000 0.195 39 E C -0.107 176.441 176.600 -0.087 0.000 0.995 39 E CA 0.416 56.688 56.400 -0.214 0.000 0.836 39 E CB -0.826 28.820 29.700 -0.090 0.000 0.763 39 E HN 0.211 nan 8.360 nan 0.000 0.491 40 Y N 0.113 120.487 120.300 0.124 0.000 3.689 40 Y HA -0.224 4.370 4.550 0.073 0.000 0.221 40 Y C 0.422 176.379 175.900 0.095 0.000 1.247 40 Y CA 0.643 58.859 58.100 0.194 0.000 1.671 40 Y CB -2.594 36.064 38.460 0.330 0.000 1.521 40 Y HN 0.305 nan 8.280 nan 0.000 0.632 41 D N -0.616 119.877 120.400 0.154 0.000 2.500 41 D HA 0.212 4.896 4.640 0.074 0.000 0.217 41 D C 0.755 177.055 176.300 0.000 0.000 1.159 41 D CA 0.428 54.457 54.000 0.049 0.000 0.828 41 D CB 0.541 41.335 40.800 -0.011 0.000 1.039 41 D HN 0.622 nan 8.370 nan 0.000 0.512 42 R N -0.881 119.652 120.500 0.055 0.000 2.752 42 R HA 0.544 4.928 4.340 0.074 0.000 0.277 42 R C -1.782 174.546 176.300 0.047 0.000 1.024 42 R CA -0.895 55.219 56.100 0.024 0.000 0.866 42 R CB 0.253 30.515 30.300 -0.064 0.000 1.278 42 R HN -0.117 nan 8.270 nan 0.000 0.473 43 I N 2.574 123.152 120.570 0.014 0.000 2.382 43 I HA 0.312 4.526 4.170 0.074 0.000 0.285 43 I C 0.225 176.270 176.117 -0.120 0.000 1.007 43 I CA -1.123 60.121 61.300 -0.093 0.000 1.142 43 I CB 1.916 39.762 38.000 -0.256 0.000 1.289 43 I HN 0.499 nan 8.210 nan 0.000 0.453 44 V N 4.960 124.803 119.914 -0.117 0.000 2.837 44 V HA 0.736 4.900 4.120 0.074 0.000 0.310 44 V C -0.769 175.239 176.094 -0.144 0.000 1.059 44 V CA -0.650 61.576 62.300 -0.124 0.000 1.004 44 V CB 2.053 33.802 31.823 -0.123 0.000 1.045 44 V HN 0.588 nan 8.190 nan 0.000 0.465 45 L N 2.977 124.137 121.223 -0.106 0.000 2.482 45 L HA 0.827 5.212 4.340 0.074 0.000 0.263 45 L C -0.596 176.263 176.870 -0.019 0.000 0.957 45 L CA -0.487 54.318 54.840 -0.059 0.000 0.836 45 L CB 2.054 44.103 42.059 -0.017 0.000 1.324 45 L HN 1.127 nan 8.230 nan 0.000 0.406 46 R N 3.058 123.573 120.500 0.024 0.000 2.698 46 R HA 0.893 5.278 4.340 0.074 0.000 0.275 46 R C -1.476 174.856 176.300 0.055 0.000 1.001 46 R CA -1.018 55.109 56.100 0.045 0.000 0.896 46 R CB 2.013 32.357 30.300 0.074 0.000 1.218 46 R HN 0.727 nan 8.270 nan 0.000 0.462 47 R N 1.326 121.790 120.500 -0.060 0.000 2.854 47 R HA 0.907 5.292 4.340 0.074 0.000 0.271 47 R C -1.506 174.792 176.300 -0.003 0.000 0.996 47 R CA -1.008 54.972 56.100 -0.200 0.000 0.961 47 R CB 2.381 32.260 30.300 -0.702 0.000 1.182 47 R HN 0.729 nan 8.270 nan 0.000 0.479 48 A N 0.216 123.132 122.820 0.161 0.000 2.594 48 A HA 0.359 4.723 4.320 0.074 0.000 0.295 48 A C 0.454 178.270 177.584 0.387 0.000 1.071 48 A CA -0.347 51.857 52.037 0.279 0.000 0.685 48 A CB 1.613 20.702 19.000 0.149 0.000 1.285 48 A HN 0.900 nan 8.150 nan 0.000 0.405 49 T N -1.525 113.166 114.554 0.229 0.000 2.915 49 T HA 0.118 4.512 4.350 0.074 0.000 0.269 49 T C 0.878 175.703 174.700 0.209 0.000 1.071 49 T CA 1.880 63.987 62.100 0.011 0.000 1.132 49 T CB -0.696 68.101 68.868 -0.118 0.000 0.878 49 T HN 1.672 nan 8.240 nan 0.000 0.479 50 T N -1.603 113.056 114.554 0.175 0.000 2.924 50 T HA 0.640 5.034 4.350 0.074 0.000 0.291 50 T C 0.998 175.592 174.700 -0.177 0.000 1.045 50 T CA -0.995 61.155 62.100 0.083 0.000 1.015 50 T CB 1.664 70.559 68.868 0.045 0.000 1.103 50 T HN 0.016 nan 8.240 nan 0.000 0.496 51 L N 1.024 121.955 121.223 -0.486 0.000 2.042 51 L HA -0.162 4.222 4.340 0.074 0.000 0.210 51 L C 3.052 179.801 176.870 -0.202 0.000 1.076 51 L CA 1.356 55.876 54.840 -0.533 0.000 0.749 51 L CB -0.461 41.334 42.059 -0.440 0.000 0.893 51 L HN 0.747 nan 8.230 nan 0.000 0.432 52 Q N -0.323 119.454 119.800 -0.038 0.000 2.230 52 Q HA -0.068 4.316 4.340 0.074 0.000 0.202 52 Q C 2.143 178.143 176.000 -0.001 0.000 0.963 52 Q CA 1.491 57.304 55.803 0.017 0.000 0.866 52 Q CB -1.034 27.747 28.738 0.072 0.000 0.931 52 Q HN 0.454 nan 8.270 nan 0.000 0.452 53 G N 1.984 110.786 108.800 0.002 0.000 2.462 53 G HA2 -0.183 3.821 3.960 0.074 0.000 0.220 53 G HA3 -0.183 3.821 3.960 0.074 0.000 0.220 53 G C 1.529 176.448 174.900 0.031 0.000 1.121 53 G CA 0.606 45.725 45.100 0.032 0.000 0.758 53 G HN 0.301 nan 8.290 nan 0.000 0.559 54 L N 0.545 121.764 121.223 -0.007 0.000 2.191 54 L HA -0.044 4.340 4.340 0.074 0.000 0.212 54 L C 3.320 180.216 176.870 0.042 0.000 1.103 54 L CA 0.717 55.568 54.840 0.018 0.000 0.769 54 L CB -0.320 41.689 42.059 -0.084 0.000 0.908 54 L HN 0.291 nan 8.230 nan 0.000 0.438 55 A N 0.029 122.853 122.820 0.006 0.000 1.978 55 A HA -0.215 4.149 4.320 0.074 0.000 0.220 55 A C 2.253 179.868 177.584 0.051 0.000 1.170 55 A CA 2.317 54.370 52.037 0.027 0.000 0.636 55 A CB -0.710 18.298 19.000 0.013 0.000 0.810 55 A HN 0.510 nan 8.150 nan 0.000 0.448 56 T N -3.754 110.830 114.554 0.050 0.000 3.044 56 T HA 0.610 5.004 4.350 0.074 0.000 0.260 56 T C 0.555 175.288 174.700 0.055 0.000 1.019 56 T CA 0.390 62.520 62.100 0.050 0.000 0.921 56 T CB -0.177 68.717 68.868 0.042 0.000 1.053 56 T HN 0.617 nan 8.240 nan 0.000 0.533 57 A N 3.690 126.551 122.820 0.068 0.000 2.440 57 A HA 0.568 4.932 4.320 0.074 0.000 0.251 57 A C -2.176 175.441 177.584 0.055 0.000 1.089 57 A CA -1.363 50.713 52.037 0.065 0.000 0.779 57 A CB -0.095 18.952 19.000 0.078 0.000 1.022 57 A HN 0.353 nan 8.150 nan 0.000 0.492 58 P HA 0.198 nan 4.420 nan 0.000 0.276 58 P C -0.538 176.769 177.300 0.012 0.000 1.235 58 P CA -0.083 63.030 63.100 0.021 0.000 0.772 58 P CB 0.739 32.447 31.700 0.014 0.000 0.871 59 E N 1.244 121.445 120.200 0.002 0.000 2.313 59 E HA 0.255 4.649 4.350 0.074 0.000 0.276 59 E C -0.176 176.411 176.600 -0.021 0.000 1.031 59 E CA -0.070 56.319 56.400 -0.018 0.000 0.857 59 E CB 0.694 30.371 29.700 -0.038 0.000 1.040 59 E HN 0.379 nan 8.360 nan 0.000 0.408 60 T N 1.854 116.394 114.554 -0.024 0.000 2.855 60 T HA 0.246 4.640 4.350 0.074 0.000 0.281 60 T C -0.280 174.397 174.700 -0.038 0.000 1.007 60 T CA -0.663 61.425 62.100 -0.020 0.000 1.009 60 T CB 1.523 70.390 68.868 -0.001 0.000 0.983 60 T HN 0.246 nan 8.240 nan 0.000 0.455 61 T N 3.056 117.586 114.554 -0.040 0.000 2.727 61 T HA 0.256 4.651 4.350 0.074 0.000 0.298 61 T C 1.698 176.366 174.700 -0.054 0.000 0.942 61 T CA -0.412 61.651 62.100 -0.060 0.000 0.997 61 T CB -0.203 68.625 68.868 -0.067 0.000 0.917 61 T HN 0.614 nan 8.240 nan 0.000 0.487 62 I N -0.107 120.405 120.570 -0.097 0.000 3.427 62 I HA 0.508 4.722 4.170 0.074 0.000 0.288 62 I C 0.183 176.230 176.117 -0.116 0.000 1.249 62 I CA -0.188 61.032 61.300 -0.133 0.000 1.421 62 I CB 0.355 38.143 38.000 -0.354 0.000 1.086 62 I HN 0.538 nan 8.210 nan 0.000 0.448 63 W N 0.644 121.745 121.300 -0.331 0.000 3.645 63 W HA 0.512 5.216 4.660 0.073 0.000 0.285 63 W C -1.765 174.607 176.519 -0.244 0.000 1.266 63 W CA -0.340 56.823 57.345 -0.305 0.000 1.212 63 W CB 1.408 30.581 29.460 -0.479 0.000 1.306 63 W HN -0.279 nan 8.180 nan 0.000 0.552 64 T N 4.344 118.370 114.554 -0.881 0.000 2.876 64 T HA 0.364 4.758 4.350 0.074 0.000 0.289 64 T C -0.378 173.518 174.700 -1.340 0.000 1.014 64 T CA -1.060 60.562 62.100 -0.796 0.000 0.986 64 T CB 1.590 70.188 68.868 -0.449 0.000 1.021 64 T HN 0.434 nan 8.240 nan 0.000 0.458 65 K N 2.024 121.914 120.400 -0.850 0.000 2.542 65 K HA 0.035 4.399 4.320 0.074 0.000 0.276 65 K C -0.315 176.070 176.600 -0.359 0.000 0.963 65 K CA 0.225 56.152 56.287 -0.600 0.000 0.975 65 K CB 0.226 32.605 32.500 -0.201 0.000 0.901 65 K HN 0.671 nan 8.250 nan 0.000 0.506 66 H N 0.277 119.148 119.070 -0.332 0.000 2.707 66 H HA 0.058 4.658 4.556 0.074 0.000 0.359 66 H C 1.141 176.372 175.328 -0.162 0.000 1.113 66 H CA -0.206 55.715 56.048 -0.212 0.000 1.422 66 H CB 1.384 31.084 29.762 -0.103 0.000 1.443 66 H HN 0.851 nan 8.280 nan 0.000 0.591 67 A N 2.880 125.675 122.820 -0.041 0.000 1.972 67 A HA -0.086 4.278 4.320 0.074 0.000 0.219 67 A C 0.739 178.304 177.584 -0.032 0.000 1.169 67 A CA 1.446 53.448 52.037 -0.058 0.000 0.635 67 A CB -0.054 18.898 19.000 -0.080 0.000 0.810 67 A HN 0.645 nan 8.150 nan 0.000 0.446 68 S N -3.793 111.904 115.700 -0.006 0.000 2.537 68 S HA 0.610 5.125 4.470 0.074 0.000 0.271 68 S C -0.008 174.610 174.600 0.030 0.000 1.148 68 S CA 0.235 58.434 58.200 -0.001 0.000 0.868 68 S CB 1.013 64.205 63.200 -0.014 0.000 1.115 68 S HN 2.196 nan 8.310 nan 0.000 0.461 69 G N 0.755 109.566 108.800 0.018 0.000 2.615 69 G HA2 0.125 4.129 3.960 0.074 0.000 0.218 69 G HA3 0.125 4.129 3.960 0.074 0.000 0.218 69 G C -0.029 174.878 174.900 0.011 0.000 1.339 69 G CA -0.063 45.054 45.100 0.027 0.000 0.884 69 G HN 2.317 nan 8.290 nan 0.000 0.559 70 V N -2.156 117.764 119.914 0.010 0.000 3.061 70 V HA 0.386 4.551 4.120 0.074 0.000 0.306 70 V C 1.736 177.696 176.094 -0.224 0.000 1.118 70 V CA 1.468 63.732 62.300 -0.060 0.000 1.231 70 V CB 0.303 32.133 31.823 0.012 0.000 0.956 70 V HN 2.015 nan 8.190 nan 0.000 0.499 71 M N 2.161 121.521 119.600 -0.400 0.000 2.461 71 M HA -0.159 4.366 4.480 0.074 0.000 0.203 71 M C 0.915 177.098 176.300 -0.195 0.000 0.428 71 M CA 1.104 56.145 55.300 -0.432 0.000 0.509 71 M CB -1.776 30.399 32.600 -0.708 0.000 1.851 71 M HN 1.129 nan 8.290 nan 0.000 0.834 72 G N -0.768 107.955 108.800 -0.128 0.000 3.228 72 G HA2 0.656 4.660 3.960 0.074 0.000 0.245 72 G HA3 0.656 4.660 3.960 0.074 0.000 0.245 72 G C 0.102 174.936 174.900 -0.110 0.000 1.051 72 G CA 0.686 45.739 45.100 -0.078 0.000 0.809 72 G HN 0.763 nan 8.290 nan 0.000 0.531 73 A N -0.981 121.748 122.820 -0.151 0.000 2.612 73 A HA 0.643 5.008 4.320 0.074 0.000 0.293 73 A C -0.145 177.270 177.584 -0.283 0.000 1.075 73 A CA -0.650 51.240 52.037 -0.245 0.000 0.680 73 A CB 0.151 18.926 19.000 -0.376 0.000 1.279 73 A HN 0.561 nan 8.150 nan 0.000 0.411 74 H N -0.206 118.649 119.070 -0.358 0.000 2.672 74 H HA -0.142 4.459 4.556 0.074 0.000 0.325 74 H C -0.321 174.540 175.328 -0.779 0.000 1.158 74 H CA 0.187 55.726 56.048 -0.849 0.000 1.134 74 H CB -1.002 27.884 29.762 -1.460 0.000 1.553 74 H HN 0.435 nan 8.280 nan 0.000 0.419 75 I N 1.440 121.971 120.570 -0.066 0.000 2.389 75 I HA -0.049 4.165 4.170 0.074 0.000 0.295 75 I C 0.373 176.691 176.117 0.334 0.000 1.117 75 I CA 0.400 61.802 61.300 0.170 0.000 1.317 75 I CB -0.681 37.480 38.000 0.269 0.000 1.431 75 I HN 0.320 nan 8.210 nan 0.000 0.521 76 W N 4.349 125.726 121.300 0.128 0.000 2.702 76 W HA 0.582 5.287 4.660 0.074 0.000 0.331 76 W C 0.542 177.119 176.519 0.097 0.000 1.049 76 W CA -1.666 55.705 57.345 0.042 0.000 1.230 76 W CB 1.395 30.806 29.460 -0.081 0.000 1.408 76 W HN 0.620 nan 8.180 nan 0.000 0.492 77 A N 3.097 126.075 122.820 0.263 0.000 2.475 77 A HA -0.150 4.214 4.320 0.074 0.000 0.295 77 A C -2.367 175.362 177.584 0.242 0.000 1.457 77 A CA -0.091 52.045 52.037 0.165 0.000 0.734 77 A CB -1.987 17.099 19.000 0.143 0.000 1.118 77 A HN 0.179 nan 8.150 nan 0.000 0.400 78 P HA 0.454 nan 4.420 nan 0.000 0.275 78 P C -0.096 177.334 177.300 0.217 0.000 1.228 78 P CA 0.198 63.427 63.100 0.214 0.000 0.786 78 P CB 0.813 32.561 31.700 0.080 0.000 0.927 79 E N 1.259 121.595 120.200 0.227 0.000 2.256 79 E HA 0.548 4.943 4.350 0.074 0.000 0.267 79 E C -0.745 176.064 176.600 0.348 0.000 0.892 79 E CA -0.983 55.452 56.400 0.058 0.000 0.775 79 E CB 2.521 32.108 29.700 -0.189 0.000 1.207 79 E HN 0.401 nan 8.360 nan 0.000 0.420 80 I N 2.442 123.289 120.570 0.461 0.000 2.404 80 I HA 0.299 4.513 4.170 0.074 0.000 0.293 80 I C -1.029 175.166 176.117 0.129 0.000 0.992 80 I CA -0.458 61.078 61.300 0.394 0.000 1.149 80 I CB 0.696 38.901 38.000 0.342 0.000 1.315 80 I HN 0.509 nan 8.210 nan 0.000 0.446 81 H N 6.474 125.706 119.070 0.270 0.000 2.768 81 H HA 0.305 4.905 4.556 0.074 0.000 0.371 81 H C -1.652 173.569 175.328 -0.177 0.000 1.151 81 H CA -0.517 55.478 56.048 -0.087 0.000 1.165 81 H CB 2.482 32.400 29.762 0.260 0.000 1.722 81 H HN 0.480 nan 8.280 nan 0.000 0.543 82 F N 3.200 122.701 119.950 -0.749 0.000 2.404 82 F HA 0.499 5.070 4.527 0.074 0.000 0.354 82 F C -0.841 174.891 175.800 -0.113 0.000 1.122 82 F CA -0.519 57.100 58.000 -0.634 0.000 1.080 82 F CB 0.382 38.761 39.000 -1.036 0.000 1.131 82 F HN 0.318 nan 8.300 nan 0.000 0.471 83 I N 5.661 125.996 120.570 -0.392 0.000 2.548 83 I HA 0.205 4.419 4.170 0.074 0.000 0.287 83 I C -1.120 174.845 176.117 -0.253 0.000 1.103 83 I CA -0.912 60.314 61.300 -0.122 0.000 1.049 83 I CB 1.872 39.923 38.000 0.086 0.000 1.232 83 I HN 0.483 nan 8.210 nan 0.000 0.429 84 D N 5.268 125.555 120.400 -0.188 0.000 2.697 84 D HA -0.190 4.494 4.640 0.074 0.000 0.238 84 D C 1.121 177.282 176.300 -0.231 0.000 1.152 84 D CA 1.761 55.683 54.000 -0.129 0.000 0.666 84 D CB -0.910 39.861 40.800 -0.048 0.000 1.037 84 D HN 1.201 nan 8.370 nan 0.000 0.423 85 G N -0.920 107.607 108.800 -0.455 0.000 2.179 85 G HA2 -0.353 3.651 3.960 0.074 0.000 0.260 85 G HA3 -0.353 3.651 3.960 0.074 0.000 0.260 85 G C 0.361 174.849 174.900 -0.686 0.000 0.977 85 G CA 0.888 45.742 45.100 -0.410 0.000 0.641 85 G HN 0.554 nan 8.290 nan 0.000 0.533 86 K N -1.369 118.438 120.400 -0.987 0.000 2.444 86 K HA 0.565 4.929 4.320 0.074 0.000 0.252 86 K C -1.038 174.966 176.600 -0.992 0.000 0.993 86 K CA -1.040 54.778 56.287 -0.781 0.000 0.847 86 K CB 1.496 33.715 32.500 -0.468 0.000 1.340 86 K HN 0.089 nan 8.250 nan 0.000 0.446 87 W N 0.922 121.876 121.300 -0.577 0.000 2.417 87 W HA 0.363 5.067 4.660 0.073 0.000 0.317 87 W C -0.617 175.532 176.519 -0.617 0.000 1.121 87 W CA -0.248 56.868 57.345 -0.381 0.000 1.208 87 W CB 0.636 29.932 29.460 -0.273 0.000 1.253 87 W HN 0.356 nan 8.180 nan 0.000 0.533 88 Y N 1.598 122.114 120.300 0.361 0.000 2.406 88 Y HA 0.542 5.136 4.550 0.073 0.000 0.340 88 Y C -0.348 175.713 175.900 0.269 0.000 0.975 88 Y CA -1.323 56.916 58.100 0.231 0.000 1.056 88 Y CB 1.541 40.025 38.460 0.041 0.000 1.210 88 Y HN -0.023 nan 8.280 nan 0.000 0.448 89 V N 4.343 124.404 119.914 0.245 0.000 2.384 89 V HA 0.333 4.497 4.120 0.074 0.000 0.287 89 V C -1.113 175.014 176.094 0.055 0.000 1.020 89 V CA -1.135 61.249 62.300 0.140 0.000 0.850 89 V CB 0.734 32.469 31.823 -0.147 0.000 0.987 89 V HN 0.564 nan 8.190 nan 0.000 0.436 90 Y N 6.383 126.845 120.300 0.270 0.000 2.335 90 Y HA 0.694 5.288 4.550 0.074 0.000 0.339 90 Y C 0.013 176.074 175.900 0.268 0.000 0.987 90 Y CA -0.635 57.588 58.100 0.205 0.000 1.140 90 Y CB 1.091 39.631 38.460 0.133 0.000 1.173 90 Y HN 0.684 nan 8.280 nan 0.000 0.486 91 F N 0.285 120.284 119.950 0.083 0.000 2.726 91 F HA 0.997 5.568 4.527 0.074 0.000 0.324 91 F C -1.269 174.579 175.800 0.080 0.000 1.140 91 F CA -2.195 55.839 58.000 0.055 0.000 0.964 91 F CB 0.917 39.874 39.000 -0.072 0.000 1.399 91 F HN 0.411 nan 8.300 nan 0.000 0.491 92 A N 0.707 123.588 122.820 0.103 0.000 2.413 92 A HA 1.015 5.379 4.320 0.074 0.000 0.307 92 A C -1.275 176.311 177.584 0.002 0.000 1.087 92 A CA -0.368 51.657 52.037 -0.020 0.000 0.750 92 A CB 1.209 20.240 19.000 0.052 0.000 1.296 92 A HN 2.089 nan 8.150 nan 0.000 0.423 93 A N 0.418 123.198 122.820 -0.067 0.000 2.566 93 A HA 0.787 5.151 4.320 0.074 0.000 0.297 93 A C -0.015 177.488 177.584 -0.135 0.000 1.059 93 A CA 0.070 52.034 52.037 -0.121 0.000 0.691 93 A CB 0.938 19.866 19.000 -0.121 0.000 1.282 93 A HN 2.044 nan 8.150 nan 0.000 0.401 94 G N -0.255 108.412 108.800 -0.223 0.000 2.642 94 G HA2 0.612 4.616 3.960 0.074 0.000 0.291 94 G HA3 0.612 4.616 3.960 0.074 0.000 0.291 94 G C -0.043 174.778 174.900 -0.132 0.000 1.345 94 G CA 0.217 45.219 45.100 -0.164 0.000 1.043 94 G HN 1.264 nan 8.290 nan 0.000 0.528 95 S N -2.253 113.394 115.700 -0.089 0.000 2.621 95 S HA 0.456 4.970 4.470 0.074 0.000 0.302 95 S C 1.761 176.314 174.600 -0.078 0.000 1.093 95 S CA 0.299 58.461 58.200 -0.064 0.000 1.017 95 S CB 1.284 64.477 63.200 -0.011 0.000 1.077 95 S HN 0.898 nan 8.310 nan 0.000 0.517 96 T N 1.368 115.886 114.554 -0.060 0.000 2.720 96 T HA -0.096 4.298 4.350 0.074 0.000 0.268 96 T C 1.744 176.426 174.700 -0.031 0.000 1.037 96 T CA 1.906 63.973 62.100 -0.055 0.000 1.144 96 T CB -0.792 68.054 68.868 -0.037 0.000 0.864 96 T HN 0.428 nan 8.240 nan 0.000 0.444 97 S N 1.142 116.835 115.700 -0.011 0.000 2.453 97 S HA 0.053 4.567 4.470 0.074 0.000 0.231 97 S C 0.493 175.106 174.600 0.022 0.000 1.005 97 S CA 0.742 58.947 58.200 0.007 0.000 0.949 97 S CB -0.207 63.001 63.200 0.013 0.000 0.774 97 S HN 0.675 nan 8.310 nan 0.000 0.510 98 D N 0.113 120.525 120.400 0.020 0.000 2.354 98 D HA 0.147 4.831 4.640 0.074 0.000 0.230 98 D C 0.501 176.826 176.300 0.040 0.000 1.361 98 D CA -0.270 53.765 54.000 0.059 0.000 0.992 98 D CB 1.146 41.994 40.800 0.080 0.000 1.409 98 D HN -0.003 nan 8.370 nan 0.000 0.573 99 V N 0.987 120.921 119.914 0.033 0.000 3.041 99 V HA 0.182 4.346 4.120 0.074 0.000 0.260 99 V C 1.115 177.158 176.094 -0.085 0.000 1.105 99 V CA 0.573 62.785 62.300 -0.147 0.000 1.125 99 V CB -0.477 31.160 31.823 -0.310 0.000 0.730 99 V HN 0.465 nan 8.190 nan 0.000 0.479 100 W N 0.708 122.075 121.300 0.113 0.000 3.132 100 W HA 0.704 5.408 4.660 0.074 0.000 0.364 100 W C 1.351 178.022 176.519 0.254 0.000 1.129 100 W CA 0.114 57.594 57.345 0.226 0.000 1.815 100 W CB 0.257 29.822 29.460 0.176 0.000 1.099 100 W HN 0.198 nan 8.180 nan 0.000 0.605 101 A N 1.741 124.730 122.820 0.282 0.000 3.056 101 A HA 0.314 4.678 4.320 0.074 0.000 0.274 101 A C -0.036 177.604 177.584 0.093 0.000 1.661 101 A CA -0.068 52.091 52.037 0.204 0.000 1.363 101 A CB -0.912 18.165 19.000 0.128 0.000 1.139 101 A HN 0.029 nan 8.150 nan 0.000 0.598 102 I N 2.383 122.988 120.570 0.058 0.000 2.371 102 I HA 0.323 4.537 4.170 0.074 0.000 0.290 102 I C 0.296 176.279 176.117 -0.224 0.000 1.028 102 I CA 0.059 61.236 61.300 -0.205 0.000 1.345 102 I CB 0.331 38.008 38.000 -0.539 0.000 1.407 102 I HN 0.490 nan 8.210 nan 0.000 0.501 103 R N 5.691 126.103 120.500 -0.145 0.000 2.930 103 R HA 0.657 5.041 4.340 0.074 0.000 0.257 103 R C -0.584 175.485 176.300 -0.384 0.000 1.107 103 R CA -1.157 54.778 56.100 -0.275 0.000 0.999 103 R CB 1.487 31.579 30.300 -0.347 0.000 1.209 103 R HN 0.493 nan 8.270 nan 0.000 0.486 104 M N 1.313 120.568 119.600 -0.575 0.000 2.233 104 M HA 0.421 4.945 4.480 0.074 0.000 0.355 104 M C -1.052 174.719 176.300 -0.882 0.000 1.191 104 M CA -0.074 54.898 55.300 -0.547 0.000 1.101 104 M CB 0.770 33.122 32.600 -0.413 0.000 1.592 104 M HN 0.337 nan 8.290 nan 0.000 0.461 105 Y N 0.649 120.573 120.300 -0.626 0.000 2.581 105 Y HA 0.725 5.319 4.550 0.073 0.000 0.345 105 Y C -0.554 175.009 175.900 -0.562 0.000 1.036 105 Y CA -0.971 56.697 58.100 -0.719 0.000 1.042 105 Y CB 2.044 39.776 38.460 -1.213 0.000 1.289 105 Y HN 0.340 nan 8.280 nan 0.000 0.471 106 V N 3.468 123.297 119.914 -0.143 0.000 2.709 106 V HA 0.499 4.663 4.120 0.074 0.000 0.308 106 V C -0.799 175.300 176.094 0.008 0.000 1.062 106 V CA -0.921 61.318 62.300 -0.101 0.000 0.901 106 V CB 2.014 33.752 31.823 -0.142 0.000 1.003 106 V HN 0.527 nan 8.190 nan 0.000 0.425 107 L N 3.429 124.679 121.223 0.046 0.000 2.334 107 L HA 0.726 5.110 4.340 0.074 0.000 0.273 107 L C -0.255 176.752 176.870 0.230 0.000 1.013 107 L CA -0.449 54.447 54.840 0.094 0.000 0.816 107 L CB 1.996 44.016 42.059 -0.066 0.000 1.278 107 L HN 0.670 nan 8.230 nan 0.000 0.431 108 E N 1.315 121.624 120.200 0.182 0.000 2.256 108 E HA 0.471 4.865 4.350 0.074 0.000 0.268 108 E C -1.709 174.760 176.600 -0.218 0.000 0.877 108 E CA -0.328 55.993 56.400 -0.132 0.000 0.757 108 E CB 2.313 31.896 29.700 -0.195 0.000 1.183 108 E HN 0.470 nan 8.360 nan 0.000 0.418 109 S N 2.016 117.401 115.700 -0.526 0.000 2.594 109 S HA 0.512 5.026 4.470 0.074 0.000 0.296 109 S C 0.356 174.748 174.600 -0.347 0.000 1.124 109 S CA -0.070 57.728 58.200 -0.670 0.000 1.011 109 S CB 1.368 63.616 63.200 -1.586 0.000 1.016 109 S HN 0.662 nan 8.310 nan 0.000 0.485 110 G N 2.412 111.065 108.800 -0.245 0.000 2.880 110 G HA2 0.411 4.416 3.960 0.074 0.000 0.209 110 G HA3 0.411 4.416 3.960 0.074 0.000 0.209 110 G C 0.557 175.442 174.900 -0.024 0.000 1.157 110 G CA 0.367 45.393 45.100 -0.123 0.000 0.779 110 G HN 0.962 nan 8.290 nan 0.000 0.539 111 A N -0.062 122.728 122.820 -0.050 0.000 2.386 111 A HA 0.670 5.035 4.320 0.074 0.000 0.248 111 A C 1.782 179.489 177.584 0.205 0.000 1.082 111 A CA 0.426 52.472 52.037 0.014 0.000 0.789 111 A CB 0.715 19.658 19.000 -0.095 0.000 1.025 111 A HN 0.642 nan 8.150 nan 0.000 0.490 112 A N 1.502 124.439 122.820 0.195 0.000 1.902 112 A HA -0.068 4.296 4.320 0.074 0.000 0.217 112 A C 1.167 178.961 177.584 0.350 0.000 1.181 112 A CA 1.707 53.921 52.037 0.295 0.000 0.623 112 A CB -0.377 18.738 19.000 0.191 0.000 0.818 112 A HN 0.770 nan 8.150 nan 0.000 0.443 113 N N -0.377 118.413 118.700 0.150 0.000 2.469 113 N HA 0.291 5.076 4.740 0.074 0.000 0.253 113 N C -2.208 173.196 175.510 -0.176 0.000 0.970 113 N CA -2.395 50.677 53.050 0.036 0.000 0.940 113 N CB 1.788 40.298 38.487 0.037 0.000 1.128 113 N HN -0.001 nan 8.380 nan 0.000 0.503 114 P HA -0.050 nan 4.420 nan 0.000 0.229 114 P C 1.392 178.670 177.300 -0.036 0.000 1.160 114 P CA 0.337 63.080 63.100 -0.594 0.000 0.777 114 P CB 0.683 31.605 31.700 -1.298 0.000 0.814 115 L N 0.515 121.723 121.223 -0.026 0.000 2.046 115 L HA -0.097 4.287 4.340 0.074 0.000 0.208 115 L C 2.331 179.240 176.870 0.064 0.000 1.077 115 L CA 2.575 57.445 54.840 0.050 0.000 0.747 115 L CB -1.740 40.329 42.059 0.018 0.000 0.896 115 L HN 0.145 nan 8.230 nan 0.000 0.432 116 T N -4.808 109.758 114.554 0.020 0.000 3.010 116 T HA 0.329 4.723 4.350 0.074 0.000 0.257 116 T C 0.981 175.679 174.700 -0.003 0.000 1.020 116 T CA 0.174 62.286 62.100 0.020 0.000 0.938 116 T CB -0.243 68.629 68.868 0.006 0.000 1.049 116 T HN 0.175 nan 8.240 nan 0.000 0.522 117 G N 0.936 109.694 108.800 -0.071 0.000 2.651 117 G HA2 0.463 4.468 3.960 0.074 0.000 0.260 117 G HA3 0.463 4.468 3.960 0.074 0.000 0.260 117 G C -0.604 174.166 174.900 -0.216 0.000 1.216 117 G CA -0.491 44.490 45.100 -0.198 0.000 0.913 117 G HN 0.308 nan 8.290 nan 0.000 0.535 118 S N -0.840 114.705 115.700 -0.257 0.000 2.525 118 S HA 0.537 5.051 4.470 0.074 0.000 0.290 118 S C -1.323 173.097 174.600 -0.299 0.000 1.152 118 S CA -0.498 57.617 58.200 -0.140 0.000 1.072 118 S CB 0.525 63.692 63.200 -0.055 0.000 1.027 118 S HN 0.410 nan 8.310 nan 0.000 0.500 119 W N 1.722 123.020 121.300 -0.003 0.000 2.632 119 W HA 0.448 5.152 4.660 0.073 0.000 0.328 119 W C 0.020 176.540 176.519 0.001 0.000 1.044 119 W CA -0.623 56.715 57.345 -0.012 0.000 1.225 119 W CB 1.438 30.903 29.460 0.008 0.000 1.396 119 W HN 0.575 nan 8.180 nan 0.000 0.499 120 T N -0.849 113.804 114.554 0.165 0.000 2.823 120 T HA 0.464 4.858 4.350 0.074 0.000 0.279 120 T C -0.413 174.330 174.700 0.072 0.000 0.998 120 T CA -1.078 61.075 62.100 0.089 0.000 0.994 120 T CB 1.515 70.375 68.868 -0.014 0.000 0.960 120 T HN 0.394 nan 8.240 nan 0.000 0.448 121 E N 1.940 122.189 120.200 0.082 0.000 2.257 121 E HA 0.148 4.542 4.350 0.074 0.000 0.278 121 E C 0.449 177.010 176.600 -0.065 0.000 1.049 121 E CA -0.706 55.725 56.400 0.051 0.000 0.876 121 E CB 0.655 30.448 29.700 0.154 0.000 1.035 121 E HN 0.417 nan 8.360 nan 0.000 0.419 122 K N 2.208 122.518 120.400 -0.150 0.000 2.404 122 K HA 0.140 4.504 4.320 0.074 0.000 0.194 122 K C 0.793 177.285 176.600 -0.180 0.000 1.023 122 K CA 0.394 56.462 56.287 -0.365 0.000 1.094 122 K CB 0.321 32.404 32.500 -0.694 0.000 0.841 122 K HN 0.801 nan 8.250 nan 0.000 0.523 123 G N 1.571 110.361 108.800 -0.016 0.000 2.632 123 G HA2 -0.291 3.713 3.960 0.074 0.000 0.224 123 G HA3 -0.291 3.713 3.960 0.074 0.000 0.224 123 G C -0.824 174.107 174.900 0.052 0.000 1.341 123 G CA -0.461 44.690 45.100 0.085 0.000 0.880 123 G HN 0.296 nan 8.290 nan 0.000 0.566 124 Q N -0.526 119.225 119.800 -0.080 0.000 2.327 124 Q HA 0.491 4.875 4.340 0.074 0.000 0.254 124 Q C 0.520 176.314 176.000 -0.342 0.000 0.952 124 Q CA -0.602 54.888 55.803 -0.521 0.000 0.884 124 Q CB 0.414 28.842 28.738 -0.517 0.000 1.224 124 Q HN 0.479 nan 8.270 nan 0.000 0.422 125 I N 3.722 124.030 120.570 -0.436 0.000 2.483 125 I HA 0.077 4.291 4.170 0.074 0.000 0.291 125 I C 0.407 176.307 176.117 -0.362 0.000 1.112 125 I CA -0.269 60.830 61.300 -0.335 0.000 1.350 125 I CB 0.456 38.221 38.000 -0.391 0.000 1.419 125 I HN 0.616 nan 8.210 nan 0.000 0.523 126 A N 5.283 127.951 122.820 -0.252 0.000 2.407 126 A HA 0.532 4.896 4.320 0.074 0.000 0.248 126 A C 0.218 177.654 177.584 -0.246 0.000 1.082 126 A CA 0.144 52.052 52.037 -0.215 0.000 0.785 126 A CB 0.638 19.559 19.000 -0.133 0.000 1.020 126 A HN 0.644 nan 8.150 nan 0.000 0.489 127 T N 1.554 115.990 114.554 -0.196 0.000 2.956 127 T HA 0.537 4.932 4.350 0.074 0.000 0.312 127 T C -2.066 172.582 174.700 -0.087 0.000 1.151 127 T CA -0.641 61.362 62.100 -0.161 0.000 1.024 127 T CB 1.533 70.275 68.868 -0.211 0.000 1.140 127 T HN 0.417 nan 8.240 nan 0.000 0.473 128 P HA 0.059 nan 4.420 nan 0.000 0.217 128 P C -0.064 177.219 177.300 -0.028 0.000 1.150 128 P CA 0.524 63.607 63.100 -0.029 0.000 0.832 128 P CB 0.198 31.896 31.700 -0.004 0.000 0.787 129 V N 0.114 120.006 119.914 -0.037 0.000 2.407 129 V HA 0.221 4.385 4.120 0.074 0.000 0.278 129 V C 0.470 176.544 176.094 -0.032 0.000 1.037 129 V CA -0.484 61.800 62.300 -0.027 0.000 0.900 129 V CB 1.252 33.057 31.823 -0.030 0.000 0.983 129 V HN -0.015 nan 8.190 nan 0.000 0.459 130 S N 4.726 120.417 115.700 -0.014 0.000 2.473 130 S HA 0.571 5.085 4.470 0.074 0.000 0.312 130 S C -0.028 174.585 174.600 0.022 0.000 1.087 130 S CA -0.050 58.143 58.200 -0.011 0.000 1.077 130 S CB -0.126 63.070 63.200 -0.007 0.000 1.065 130 S HN 1.094 nan 8.310 nan 0.000 0.510 131 S N 4.294 120.014 115.700 0.033 0.000 2.656 131 S HA 0.579 5.093 4.470 0.074 0.000 0.273 131 S C -0.639 174.052 174.600 0.152 0.000 1.168 131 S CA -0.918 57.346 58.200 0.105 0.000 0.817 131 S CB 0.182 63.450 63.200 0.113 0.000 1.146 131 S HN 0.551 nan 8.310 nan 0.000 0.475 132 F N 2.535 122.535 119.950 0.083 0.000 2.460 132 F HA 0.315 4.887 4.527 0.073 0.000 0.413 132 F C 0.060 175.938 175.800 0.129 0.000 0.967 132 F CA 1.212 59.285 58.000 0.122 0.000 1.122 132 F CB -0.337 38.764 39.000 0.168 0.000 0.927 132 F HN 0.624 nan 8.300 nan 0.000 0.527 133 S N 6.747 122.276 115.700 -0.285 0.000 2.546 133 S HA 0.820 5.334 4.470 0.074 0.000 0.272 133 S C -0.876 173.603 174.600 -0.202 0.000 1.140 133 S CA -0.741 57.390 58.200 -0.114 0.000 0.920 133 S CB 1.736 64.898 63.200 -0.064 0.000 1.083 133 S HN 0.788 nan 8.310 nan 0.000 0.476 134 L N -0.908 120.314 121.223 -0.001 0.000 2.892 134 L HA 0.715 5.099 4.340 0.074 0.000 0.269 134 L C -1.622 175.365 176.870 0.194 0.000 1.058 134 L CA -1.076 53.794 54.840 0.049 0.000 0.923 134 L CB 1.292 43.382 42.059 0.051 0.000 1.518 134 L HN 0.504 nan 8.230 nan 0.000 0.402 135 D N -0.441 120.091 120.400 0.220 0.000 2.947 135 D HA -0.124 4.561 4.640 0.074 0.000 0.224 135 D C 0.278 176.716 176.300 0.231 0.000 1.132 135 D CA 1.396 55.552 54.000 0.260 0.000 0.801 135 D CB -1.106 39.842 40.800 0.247 0.000 1.097 135 D HN 1.067 nan 8.370 nan 0.000 0.431 136 A N 0.164 123.100 122.820 0.193 0.000 2.520 136 A HA 0.455 4.819 4.320 0.074 0.000 0.245 136 A C 0.822 178.410 177.584 0.006 0.000 1.072 136 A CA 1.019 53.133 52.037 0.127 0.000 0.761 136 A CB 0.717 19.744 19.000 0.044 0.000 1.004 136 A HN 0.169 nan 8.150 nan 0.000 0.499 137 T N 0.706 115.250 114.554 -0.017 0.000 2.906 137 T HA 0.671 5.065 4.350 0.074 0.000 0.295 137 T C -0.458 174.156 174.700 -0.143 0.000 1.075 137 T CA -0.034 62.021 62.100 -0.075 0.000 1.005 137 T CB 1.701 70.671 68.868 0.170 0.000 1.136 137 T HN 0.938 nan 8.240 nan 0.000 0.498 138 T N 2.467 116.853 114.554 -0.280 0.000 2.906 138 T HA 0.836 5.230 4.350 0.074 0.000 0.295 138 T C -1.717 173.079 174.700 0.159 0.000 1.061 138 T CA -0.609 61.344 62.100 -0.245 0.000 1.000 138 T CB 0.566 69.096 68.868 -0.563 0.000 1.103 138 T HN 0.560 nan 8.240 nan 0.000 0.486 139 F N 0.967 120.946 119.950 0.049 0.000 2.713 139 F HA 0.772 5.344 4.527 0.074 0.000 0.311 139 F C -1.796 174.096 175.800 0.154 0.000 1.141 139 F CA -1.356 56.728 58.000 0.140 0.000 0.939 139 F CB 0.703 39.798 39.000 0.159 0.000 1.325 139 F HN 0.317 nan 8.300 nan 0.000 0.453 140 V N 2.113 122.202 119.914 0.291 0.000 2.417 140 V HA 0.725 4.889 4.120 0.074 0.000 0.291 140 V C -0.701 175.536 176.094 0.237 0.000 1.024 140 V CA -0.857 61.564 62.300 0.201 0.000 0.861 140 V CB 1.351 33.272 31.823 0.164 0.000 0.985 140 V HN 0.749 nan 8.190 nan 0.000 0.436 141 V N 3.978 124.005 119.914 0.188 0.000 2.444 141 V HA 0.479 4.643 4.120 0.074 0.000 0.294 141 V C 0.544 176.699 176.094 0.103 0.000 1.022 141 V CA -0.699 61.674 62.300 0.122 0.000 0.850 141 V CB 1.240 33.087 31.823 0.040 0.000 0.992 141 V HN 1.005 nan 8.190 nan 0.000 0.426 142 N N 3.814 122.552 118.700 0.064 0.000 2.727 142 N HA -0.209 4.575 4.740 0.074 0.000 0.249 142 N C 1.123 176.666 175.510 0.054 0.000 1.048 142 N CA 1.795 54.871 53.050 0.044 0.000 0.714 142 N CB -1.006 37.498 38.487 0.028 0.000 0.959 142 N HN 1.660 nan 8.380 nan 0.000 0.544 143 G N -2.706 106.133 108.800 0.064 0.000 2.189 143 G HA2 -0.296 3.709 3.960 0.074 0.000 0.267 143 G HA3 -0.296 3.709 3.960 0.074 0.000 0.267 143 G C 0.049 174.977 174.900 0.048 0.000 0.975 143 G CA 0.534 45.666 45.100 0.053 0.000 0.644 143 G HN 0.835 nan 8.290 nan 0.000 0.537 144 V N 1.048 121.011 119.914 0.081 0.000 2.370 144 V HA 0.531 4.695 4.120 0.074 0.000 0.283 144 V C 0.824 176.975 176.094 0.094 0.000 1.023 144 V CA -0.816 61.516 62.300 0.053 0.000 0.857 144 V CB 1.559 33.418 31.823 0.060 0.000 0.985 144 V HN 0.473 nan 8.190 nan 0.000 0.443 145 R N 3.050 123.524 120.500 -0.044 0.000 2.438 145 R HA 0.416 4.800 4.340 0.074 0.000 0.287 145 R C -0.905 175.247 176.300 -0.246 0.000 1.077 145 R CA -0.216 55.838 56.100 -0.077 0.000 1.034 145 R CB 0.418 30.645 30.300 -0.122 0.000 0.993 145 R HN 0.826 nan 8.270 nan 0.000 0.459 146 H N 2.197 120.986 119.070 -0.470 0.000 2.797 146 H HA 0.427 5.027 4.556 0.074 0.000 0.372 146 H C -1.178 173.813 175.328 -0.560 0.000 1.168 146 H CA -0.719 55.006 56.048 -0.537 0.000 1.163 146 H CB 1.648 30.945 29.762 -0.776 0.000 1.778 146 H HN 0.371 nan 8.280 nan 0.000 0.551 147 L N 1.218 122.373 121.223 -0.113 0.000 2.346 147 L HA 0.819 5.203 4.340 0.074 0.000 0.276 147 L C -0.774 176.308 176.870 0.353 0.000 1.006 147 L CA -0.417 54.447 54.840 0.040 0.000 0.817 147 L CB 1.228 43.310 42.059 0.038 0.000 1.272 147 L HN 0.822 nan 8.230 nan 0.000 0.421 148 A N 3.650 126.735 122.820 0.442 0.000 2.401 148 A HA 0.916 5.280 4.320 0.074 0.000 0.310 148 A C -1.774 176.093 177.584 0.472 0.000 1.075 148 A CA -0.337 51.952 52.037 0.420 0.000 0.746 148 A CB 1.000 20.209 19.000 0.348 0.000 1.277 148 A HN 0.944 nan 8.150 nan 0.000 0.425 149 W N -0.535 120.820 121.300 0.091 0.000 2.937 149 W HA 0.709 5.413 4.660 0.073 0.000 0.360 149 W C -0.857 175.733 176.519 0.118 0.000 1.215 149 W CA -0.399 56.992 57.345 0.076 0.000 1.183 149 W CB 0.945 30.424 29.460 0.032 0.000 1.458 149 W HN 1.115 nan 8.180 nan 0.000 0.574 150 A N 2.027 125.012 122.820 0.275 0.000 2.288 150 A HA 0.712 5.077 4.320 0.074 0.000 0.320 150 A C -0.949 176.819 177.584 0.306 0.000 1.217 150 A CA -0.591 51.563 52.037 0.195 0.000 0.840 150 A CB 1.410 20.529 19.000 0.199 0.000 1.179 150 A HN 0.705 nan 8.150 nan 0.000 0.504 151 Q N 1.277 121.251 119.800 0.290 0.000 2.377 151 Q HA 0.490 4.875 4.340 0.074 0.000 0.279 151 Q C -0.812 175.385 176.000 0.329 0.000 1.049 151 Q CA -0.998 54.977 55.803 0.287 0.000 0.825 151 Q CB 1.781 30.609 28.738 0.150 0.000 1.401 151 Q HN 0.760 nan 8.270 nan 0.000 0.404 152 R N 2.487 123.173 120.500 0.310 0.000 2.404 152 R HA 0.092 4.476 4.340 0.074 0.000 0.315 152 R C -0.681 175.746 176.300 0.212 0.000 1.032 152 R CA 0.220 56.474 56.100 0.256 0.000 0.992 152 R CB 0.135 30.582 30.300 0.245 0.000 0.959 152 R HN 0.503 nan 8.270 nan 0.000 0.428 153 N N 6.394 125.240 118.700 0.243 0.000 2.439 153 N HA 0.141 4.926 4.740 0.074 0.000 0.243 153 N C -2.002 173.580 175.510 0.121 0.000 1.088 153 N CA -2.203 50.975 53.050 0.212 0.000 0.940 153 N CB 1.299 39.918 38.487 0.219 0.000 1.180 153 N HN 0.416 nan 8.380 nan 0.000 0.505 154 P HA -0.079 nan 4.420 nan 0.000 0.220 154 P C 0.333 177.664 177.300 0.051 0.000 1.144 154 P CA 0.949 64.089 63.100 0.067 0.000 0.800 154 P CB 0.218 31.952 31.700 0.057 0.000 0.772 155 A N -1.195 121.656 122.820 0.053 0.000 2.302 155 A HA 0.087 4.452 4.320 0.074 0.000 0.219 155 A C 0.560 178.161 177.584 0.028 0.000 1.243 155 A CA 0.334 52.393 52.037 0.036 0.000 0.856 155 A CB -0.602 18.419 19.000 0.036 0.000 0.893 155 A HN 0.153 nan 8.150 nan 0.000 0.491 156 E N -0.367 119.853 120.200 0.033 0.000 2.288 156 E HA 0.300 4.695 4.350 0.074 0.000 0.268 156 E C -1.635 174.977 176.600 0.020 0.000 0.885 156 E CA -0.762 55.650 56.400 0.020 0.000 0.767 156 E CB 1.546 31.256 29.700 0.017 0.000 1.220 156 E HN 0.122 nan 8.360 nan 0.000 0.427 157 D N 2.742 123.147 120.400 0.009 0.000 2.485 157 D HA 0.196 4.880 4.640 0.074 0.000 0.221 157 D C -1.310 174.997 176.300 0.012 0.000 1.112 157 D CA -0.126 53.879 54.000 0.009 0.000 0.911 157 D CB -0.262 40.538 40.800 0.001 0.000 1.019 157 D HN 0.507 nan 8.370 nan 0.000 0.516 158 N N 1.355 120.069 118.700 0.023 0.000 3.395 158 N HA 0.149 4.933 4.740 0.074 0.000 0.293 158 N C -0.285 175.251 175.510 0.045 0.000 1.489 158 N CA -0.562 52.510 53.050 0.037 0.000 0.871 158 N CB 0.170 38.673 38.487 0.027 0.000 1.649 158 N HN -0.097 nan 8.380 nan 0.000 0.501 159 N N -1.135 117.604 118.700 0.064 0.000 2.319 159 N HA 0.228 5.012 4.740 0.074 0.000 0.189 159 N C -0.403 175.186 175.510 0.131 0.000 1.042 159 N CA 1.926 55.005 53.050 0.049 0.000 0.879 159 N CB -0.082 38.431 38.487 0.043 0.000 1.052 159 N HN 0.891 nan 8.380 nan 0.000 0.446 160 T N -2.686 111.961 114.554 0.155 0.000 2.900 160 T HA 0.754 5.149 4.350 0.074 0.000 0.303 160 T C -0.616 174.141 174.700 0.095 0.000 1.142 160 T CA -0.869 61.350 62.100 0.199 0.000 1.007 160 T CB 2.127 71.165 68.868 0.282 0.000 1.156 160 T HN -0.102 nan 8.240 nan 0.000 0.490 161 S N 0.500 116.253 115.700 0.088 0.000 2.726 161 S HA 0.744 5.258 4.470 0.074 0.000 0.308 161 S C -0.690 173.795 174.600 -0.191 0.000 1.115 161 S CA -1.011 57.122 58.200 -0.112 0.000 0.965 161 S CB 0.862 63.939 63.200 -0.204 0.000 1.145 161 S HN 0.680 nan 8.310 nan 0.000 0.532 162 L N 1.835 122.781 121.223 -0.462 0.000 2.282 162 L HA 0.570 4.954 4.340 0.074 0.000 0.288 162 L C -1.371 175.016 176.870 -0.804 0.000 1.033 162 L CA -0.252 54.287 54.840 -0.501 0.000 0.807 162 L CB 0.464 42.217 42.059 -0.510 0.000 1.209 162 L HN 0.489 nan 8.230 nan 0.000 0.423 163 F N 3.393 122.890 119.950 -0.755 0.000 2.561 163 F HA 0.642 5.213 4.527 0.074 0.000 0.321 163 F C -0.096 175.173 175.800 -0.886 0.000 1.065 163 F CA -0.617 56.800 58.000 -0.973 0.000 0.934 163 F CB 2.197 40.233 39.000 -1.605 0.000 1.215 163 F HN 0.243 nan 8.300 nan 0.000 0.471 164 I N 1.671 122.044 120.570 -0.329 0.000 2.686 164 I HA 0.843 5.057 4.170 0.074 0.000 0.295 164 I C -1.485 174.744 176.117 0.186 0.000 1.114 164 I CA -0.399 60.908 61.300 0.011 0.000 1.038 164 I CB 1.551 39.615 38.000 0.107 0.000 1.238 164 I HN 0.710 nan 8.210 nan 0.000 0.420 165 A N 6.251 129.278 122.820 0.344 0.000 2.587 165 A HA 0.627 4.992 4.320 0.074 0.000 0.293 165 A C -1.300 176.313 177.584 0.049 0.000 1.087 165 A CA -0.792 51.392 52.037 0.245 0.000 0.692 165 A CB 1.645 20.858 19.000 0.356 0.000 1.291 165 A HN 0.678 nan 8.150 nan 0.000 0.407 166 K N 0.209 120.552 120.400 -0.095 0.000 2.138 166 K HA 0.595 4.960 4.320 0.074 0.000 0.251 166 K C -0.428 176.048 176.600 -0.207 0.000 1.015 166 K CA 0.096 56.206 56.287 -0.294 0.000 0.917 166 K CB 0.629 32.953 32.500 -0.294 0.000 1.021 166 K HN 0.716 nan 8.250 nan 0.000 0.485 167 M N 1.000 120.448 119.600 -0.253 0.000 2.528 167 M HA 0.300 4.824 4.480 0.074 0.000 0.321 167 M C 0.259 176.412 176.300 -0.244 0.000 1.153 167 M CA -0.570 54.587 55.300 -0.238 0.000 0.951 167 M CB 2.029 34.479 32.600 -0.250 0.000 1.705 167 M HN 0.757 nan 8.290 nan 0.000 0.451 168 A N 2.101 124.759 122.820 -0.270 0.000 1.997 168 A HA 0.144 4.508 4.320 0.074 0.000 0.212 168 A C 0.374 177.740 177.584 -0.363 0.000 1.178 168 A CA 1.164 53.036 52.037 -0.274 0.000 0.698 168 A CB -0.185 18.661 19.000 -0.256 0.000 0.842 168 A HN 0.937 nan 8.150 nan 0.000 0.458 169 N N -3.786 114.606 118.700 -0.513 0.000 3.020 169 N HA 0.372 5.156 4.740 0.074 0.000 0.248 169 N C -3.066 172.024 175.510 -0.700 0.000 1.480 169 N CA -1.545 51.083 53.050 -0.704 0.000 0.874 169 N CB 0.328 38.144 38.487 -1.120 0.000 1.433 169 N HN -0.317 nan 8.380 nan 0.000 0.530 170 P HA -0.022 nan 4.420 nan 0.000 0.223 170 P C -0.168 177.025 177.300 -0.179 0.000 1.144 170 P CA 1.398 64.219 63.100 -0.465 0.000 0.783 170 P CB -0.110 30.975 31.700 -1.025 0.000 0.771 171 W N -3.143 118.007 121.300 -0.250 0.000 2.702 171 W HA 0.444 5.147 4.660 0.073 0.000 0.369 171 W C -0.940 175.478 176.519 -0.169 0.000 0.987 171 W CA -0.252 56.981 57.345 -0.186 0.000 1.702 171 W CB -0.664 28.699 29.460 -0.161 0.000 1.138 171 W HN -0.360 nan 8.180 nan 0.000 0.552 172 T N 3.281 117.575 114.554 -0.433 0.000 3.011 172 T HA 0.392 4.786 4.350 0.074 0.000 0.303 172 T C -0.141 174.377 174.700 -0.302 0.000 0.997 172 T CA -0.678 61.209 62.100 -0.356 0.000 1.007 172 T CB 1.735 70.334 68.868 -0.448 0.000 1.017 172 T HN 0.226 nan 8.240 nan 0.000 0.443 173 I N 0.896 121.320 120.570 -0.242 0.000 2.823 173 I HA 0.714 4.929 4.170 0.074 0.000 0.290 173 I C 0.245 176.268 176.117 -0.157 0.000 1.091 173 I CA -0.405 60.781 61.300 -0.190 0.000 1.365 173 I CB 0.975 38.887 38.000 -0.147 0.000 1.427 173 I HN 0.639 nan 8.210 nan 0.000 0.583 174 S N 3.121 118.742 115.700 -0.132 0.000 2.537 174 S HA 0.863 5.377 4.470 0.074 0.000 0.301 174 S C 0.243 174.806 174.600 -0.063 0.000 1.092 174 S CA -0.072 58.064 58.200 -0.106 0.000 1.048 174 S CB 1.198 64.326 63.200 -0.120 0.000 1.053 174 S HN 1.830 nan 8.310 nan 0.000 0.501 175 G N 1.050 109.823 108.800 -0.045 0.000 2.601 175 G HA2 -0.093 3.912 3.960 0.074 0.000 0.252 175 G HA3 -0.093 3.912 3.960 0.074 0.000 0.252 175 G C -0.045 174.861 174.900 0.011 0.000 1.294 175 G CA -0.070 45.020 45.100 -0.017 0.000 0.912 175 G HN 1.708 nan 8.290 nan 0.000 0.574 176 T N 1.214 115.790 114.554 0.037 0.000 2.895 176 T HA 0.694 5.088 4.350 0.074 0.000 0.283 176 T C -2.429 172.346 174.700 0.126 0.000 1.014 176 T CA -0.806 61.337 62.100 0.071 0.000 1.037 176 T CB 1.538 70.442 68.868 0.060 0.000 1.006 176 T HN 0.532 nan 8.240 nan 0.000 0.468 177 P HA 0.357 nan 4.420 nan 0.000 0.275 177 P C -0.902 176.522 177.300 0.208 0.000 1.228 177 P CA -0.322 62.936 63.100 0.264 0.000 0.786 177 P CB 0.605 32.527 31.700 0.370 0.000 0.927 178 T N 1.230 115.868 114.554 0.140 0.000 2.824 178 T HA 0.256 4.650 4.350 0.074 0.000 0.280 178 T C -0.315 174.299 174.700 -0.143 0.000 0.995 178 T CA -0.617 61.510 62.100 0.046 0.000 1.009 178 T CB 0.911 69.803 68.868 0.040 0.000 0.955 178 T HN 0.389 nan 8.240 nan 0.000 0.452 179 E N 3.074 123.066 120.200 -0.347 0.000 2.152 179 E HA 0.238 4.632 4.350 0.074 0.000 0.285 179 E C 0.662 176.935 176.600 -0.545 0.000 1.043 179 E CA -0.405 55.452 56.400 -0.906 0.000 0.839 179 E CB 0.337 29.463 29.700 -0.957 0.000 1.069 179 E HN 0.746 nan 8.360 nan 0.000 0.399 180 I N 1.109 121.322 120.570 -0.594 0.000 4.057 180 I HA 0.325 4.539 4.170 0.074 0.000 0.334 180 I C 0.308 176.158 176.117 -0.445 0.000 1.308 180 I CA -0.481 60.536 61.300 -0.471 0.000 1.125 180 I CB 0.759 38.339 38.000 -0.699 0.000 1.034 180 I HN 0.233 nan 8.210 nan 0.000 0.401 181 S N 1.361 116.759 115.700 -0.503 0.000 2.556 181 S HA 0.446 4.960 4.470 0.074 0.000 0.280 181 S C -1.479 172.864 174.600 -0.428 0.000 1.141 181 S CA -0.609 57.326 58.200 -0.442 0.000 0.883 181 S CB 1.605 64.468 63.200 -0.562 0.000 1.103 181 S HN 0.513 nan 8.310 nan 0.000 0.453 182 Q N 2.929 122.539 119.800 -0.317 0.000 2.423 182 Q HA 0.708 5.092 4.340 0.074 0.000 0.278 182 Q C -2.967 172.908 176.000 -0.207 0.000 1.097 182 Q CA -2.527 53.131 55.803 -0.242 0.000 0.809 182 Q CB 2.249 30.878 28.738 -0.181 0.000 1.391 182 Q HN 0.394 nan 8.270 nan 0.000 0.428 183 P HA 0.014 nan 4.420 nan 0.000 0.275 183 P C -0.067 177.148 177.300 -0.142 0.000 1.276 183 P CA 0.094 63.105 63.100 -0.148 0.000 0.782 183 P CB 1.064 32.718 31.700 -0.077 0.000 0.851 184 T N 0.520 114.964 114.554 -0.183 0.000 2.980 184 T HA 0.177 4.571 4.350 0.074 0.000 0.252 184 T C 0.824 175.415 174.700 -0.181 0.000 0.962 184 T CA -0.018 61.994 62.100 -0.146 0.000 0.932 184 T CB -0.235 68.565 68.868 -0.112 0.000 1.188 184 T HN 0.084 nan 8.240 nan 0.000 0.500 185 L N 3.281 124.321 121.223 -0.305 0.000 2.439 185 L HA 0.337 4.721 4.340 0.074 0.000 0.269 185 L C 2.214 178.855 176.870 -0.382 0.000 1.179 185 L CA -0.150 54.458 54.840 -0.387 0.000 0.828 185 L CB 0.921 42.586 42.059 -0.657 0.000 1.106 185 L HN 0.366 nan 8.230 nan 0.000 0.467 186 S N 2.720 118.305 115.700 -0.191 0.000 2.372 186 S HA -0.209 4.305 4.470 0.074 0.000 0.227 186 S C 1.494 176.087 174.600 -0.012 0.000 1.044 186 S CA 1.520 59.689 58.200 -0.051 0.000 1.050 186 S CB -0.537 62.698 63.200 0.059 0.000 0.901 186 S HN 0.864 nan 8.310 nan 0.000 0.447 187 W N 1.505 122.823 121.300 0.030 0.000 2.825 187 W HA 0.276 4.981 4.660 0.075 0.000 0.243 187 W C 0.994 177.543 176.519 0.050 0.000 1.293 187 W CA 0.535 57.898 57.345 0.031 0.000 1.403 187 W CB -0.631 28.837 29.460 0.014 0.000 1.134 187 W HN 0.433 nan 8.180 nan 0.000 0.666 188 E N 1.002 120.989 120.200 -0.354 0.000 2.447 188 E HA -0.045 4.349 4.350 0.074 0.000 0.195 188 E C 0.987 177.564 176.600 -0.039 0.000 1.028 188 E CA 1.135 57.399 56.400 -0.227 0.000 0.876 188 E CB 0.204 29.649 29.700 -0.424 0.000 0.885 188 E HN 0.154 nan 8.360 nan 0.000 0.500 189 T N -1.518 113.014 114.554 -0.036 0.000 3.448 189 T HA 0.330 4.724 4.350 0.074 0.000 0.271 189 T C -0.198 174.514 174.700 0.020 0.000 1.002 189 T CA -0.483 61.616 62.100 -0.001 0.000 0.995 189 T CB 0.050 68.893 68.868 -0.041 0.000 1.153 189 T HN -0.232 nan 8.240 nan 0.000 0.510 190 V N 1.694 121.645 119.914 0.061 0.000 2.370 190 V HA 0.677 4.841 4.120 0.074 0.000 0.279 190 V C 1.561 177.670 176.094 0.026 0.000 1.029 190 V CA 0.689 63.018 62.300 0.047 0.000 0.870 190 V CB 0.234 32.108 31.823 0.085 0.000 0.984 190 V HN 0.870 nan 8.190 nan 0.000 0.451 191 G N 4.864 113.614 108.800 -0.084 0.000 4.039 191 G HA2 -0.288 3.716 3.960 0.074 0.000 0.220 191 G HA3 -0.288 3.716 3.960 0.074 0.000 0.220 191 G C -0.160 174.387 174.900 -0.588 0.000 1.391 191 G CA 0.644 45.577 45.100 -0.280 0.000 0.920 191 G HN 0.617 nan 8.290 nan 0.000 0.599 192 Y N 0.762 121.085 120.300 0.039 0.000 2.512 192 Y HA 0.636 5.230 4.550 0.073 0.000 0.348 192 Y C 0.209 176.130 175.900 0.036 0.000 0.990 192 Y CA -0.997 57.121 58.100 0.030 0.000 1.033 192 Y CB 1.590 40.075 38.460 0.041 0.000 1.259 192 Y HN 0.123 nan 8.280 nan 0.000 0.461 193 K N 2.435 122.940 120.400 0.175 0.000 2.292 193 K HA 0.501 4.866 4.320 0.074 0.000 0.290 193 K C -1.252 175.418 176.600 0.117 0.000 1.083 193 K CA -0.191 56.153 56.287 0.096 0.000 0.918 193 K CB 0.425 32.950 32.500 0.042 0.000 1.089 193 K HN 0.304 nan 8.250 nan 0.000 0.473 194 V N 3.256 123.242 119.914 0.120 0.000 2.686 194 V HA 0.248 4.412 4.120 0.074 0.000 0.306 194 V C -0.940 175.226 176.094 0.120 0.000 1.065 194 V CA -1.131 61.257 62.300 0.147 0.000 0.894 194 V CB 2.026 33.984 31.823 0.226 0.000 1.004 194 V HN 0.679 nan 8.190 nan 0.000 0.424 195 N N 4.086 122.831 118.700 0.074 0.000 2.442 195 N HA 0.576 5.360 4.740 0.074 0.000 0.274 195 N C -0.596 174.963 175.510 0.081 0.000 1.002 195 N CA -0.578 52.495 53.050 0.038 0.000 0.910 195 N CB 2.064 40.396 38.487 -0.259 0.000 1.244 195 N HN 0.959 nan 8.380 nan 0.000 0.492 196 E N -0.571 119.719 120.200 0.151 0.000 2.446 196 E HA 0.610 5.004 4.350 0.074 0.000 0.269 196 E C -0.089 176.537 176.600 0.042 0.000 0.977 196 E CA -1.322 55.159 56.400 0.134 0.000 0.854 196 E CB 0.782 30.615 29.700 0.222 0.000 1.545 196 E HN 0.313 nan 8.360 nan 0.000 0.448 197 G N 1.622 110.394 108.800 -0.047 0.000 2.356 197 G HA2 -0.188 3.817 3.960 0.074 0.000 0.296 197 G HA3 -0.188 3.817 3.960 0.074 0.000 0.296 197 G C -2.098 172.686 174.900 -0.194 0.000 1.022 197 G CA 0.216 45.089 45.100 -0.378 0.000 0.961 197 G HN 0.458 nan 8.290 nan 0.000 0.510 198 P HA 0.447 nan 4.420 nan 0.000 0.269 198 P C -0.063 177.263 177.300 0.042 0.000 1.209 198 P CA 0.812 63.923 63.100 0.019 0.000 0.776 198 P CB 1.432 33.145 31.700 0.021 0.000 0.876 199 A N 2.603 125.468 122.820 0.075 0.000 2.488 199 A HA 0.547 4.911 4.320 0.074 0.000 0.298 199 A C -1.133 176.602 177.584 0.252 0.000 1.044 199 A CA -0.590 51.555 52.037 0.180 0.000 0.693 199 A CB 1.406 20.474 19.000 0.114 0.000 1.272 199 A HN 0.274 nan 8.150 nan 0.000 0.402 200 V N 3.000 123.005 119.914 0.152 0.000 2.483 200 V HA 0.611 4.775 4.120 0.074 0.000 0.295 200 V C -0.287 175.809 176.094 0.002 0.000 1.035 200 V CA -0.410 61.850 62.300 -0.066 0.000 0.896 200 V CB 1.584 32.956 31.823 -0.752 0.000 0.986 200 V HN 0.806 nan 8.190 nan 0.000 0.447 201 I N 3.742 124.220 120.570 -0.153 0.000 2.545 201 I HA 0.521 4.735 4.170 0.074 0.000 0.292 201 I C -0.705 175.466 176.117 0.090 0.000 1.040 201 I CA -0.313 60.841 61.300 -0.245 0.000 1.068 201 I CB 2.020 39.488 38.000 -0.887 0.000 1.251 201 I HN 0.657 nan 8.210 nan 0.000 0.424 202 Q N 5.803 125.667 119.800 0.106 0.000 2.337 202 Q HA 0.500 4.884 4.340 0.074 0.000 0.266 202 Q C -1.515 174.557 176.000 0.119 0.000 1.023 202 Q CA -0.772 55.094 55.803 0.104 0.000 0.829 202 Q CB 2.444 31.201 28.738 0.032 0.000 1.306 202 Q HN 0.617 nan 8.270 nan 0.000 0.449 203 H N -0.573 118.471 119.070 -0.044 0.000 3.086 203 H HA 0.382 4.982 4.556 0.073 0.000 0.353 203 H C 0.063 175.266 175.328 -0.209 0.000 1.134 203 H CA 0.456 56.322 56.048 -0.304 0.000 1.248 203 H CB 1.620 30.794 29.762 -0.981 0.000 1.878 203 H HN 0.766 nan 8.280 nan 0.000 0.527 204 G N 2.380 110.860 108.800 -0.533 0.000 2.356 204 G HA2 -0.018 3.986 3.960 0.074 0.000 0.296 204 G HA3 -0.018 3.986 3.960 0.074 0.000 0.296 204 G C 1.148 175.961 174.900 -0.146 0.000 1.022 204 G CA 1.297 46.209 45.100 -0.313 0.000 0.961 204 G HN 1.899 nan 8.290 nan 0.000 0.510 205 G N -1.817 106.890 108.800 -0.156 0.000 2.162 205 G HA2 -0.252 3.752 3.960 0.074 0.000 0.260 205 G HA3 -0.252 3.752 3.960 0.074 0.000 0.260 205 G C 0.411 175.215 174.900 -0.159 0.000 0.976 205 G CA 1.212 46.233 45.100 -0.131 0.000 0.655 205 G HN 0.964 nan 8.290 nan 0.000 0.533 206 K N -0.344 119.947 120.400 -0.183 0.000 2.281 206 K HA 0.753 5.117 4.320 0.074 0.000 0.242 206 K C -0.408 175.920 176.600 -0.453 0.000 0.971 206 K CA -0.799 55.259 56.287 -0.381 0.000 0.834 206 K CB 2.670 34.851 32.500 -0.532 0.000 1.181 206 K HN 0.172 nan 8.250 nan 0.000 0.435 207 V N 2.629 122.182 119.914 -0.602 0.000 2.409 207 V HA 0.425 4.589 4.120 0.074 0.000 0.291 207 V C -0.982 174.832 176.094 -0.466 0.000 1.020 207 V CA -0.804 61.266 62.300 -0.384 0.000 0.848 207 V CB 0.559 32.230 31.823 -0.253 0.000 0.990 207 V HN 0.494 nan 8.190 nan 0.000 0.430 208 F N 4.965 124.986 119.950 0.118 0.000 2.444 208 F HA 0.630 5.202 4.527 0.075 0.000 0.342 208 F C -0.093 175.813 175.800 0.177 0.000 1.121 208 F CA -0.656 57.456 58.000 0.187 0.000 0.997 208 F CB 1.684 40.790 39.000 0.177 0.000 1.130 208 F HN 0.308 nan 8.300 nan 0.000 0.454 209 L N 4.633 126.090 121.223 0.390 0.000 2.366 209 L HA 0.451 4.835 4.340 0.074 0.000 0.266 209 L C 0.005 177.033 176.870 0.263 0.000 1.010 209 L CA -0.378 54.593 54.840 0.218 0.000 0.879 209 L CB 0.634 42.687 42.059 -0.011 0.000 1.228 209 L HN 0.782 nan 8.230 nan 0.000 0.439 210 T N 0.760 115.467 114.554 0.253 0.000 2.904 210 T HA 0.465 4.859 4.350 0.074 0.000 0.290 210 T C -0.460 174.288 174.700 0.080 0.000 1.018 210 T CA -0.239 61.921 62.100 0.100 0.000 1.075 210 T CB 1.151 69.991 68.868 -0.046 0.000 0.986 210 T HN 0.499 nan 8.240 nan 0.000 0.523 211 Y N -1.346 118.909 120.300 -0.076 0.000 2.597 211 Y HA 0.737 5.332 4.550 0.074 0.000 0.340 211 Y C -0.645 175.163 175.900 -0.153 0.000 1.097 211 Y CA -1.391 56.637 58.100 -0.121 0.000 1.037 211 Y CB 0.892 39.298 38.460 -0.091 0.000 1.305 211 Y HN 0.648 nan 8.280 nan 0.000 0.463 212 S N 1.095 116.743 115.700 -0.086 0.000 2.585 212 S HA 0.889 5.403 4.470 0.074 0.000 0.277 212 S C -0.475 174.139 174.600 0.022 0.000 1.241 212 S CA -0.122 57.913 58.200 -0.276 0.000 1.041 212 S CB 1.186 64.075 63.200 -0.518 0.000 0.987 212 S HN 1.002 nan 8.310 nan 0.000 0.512 213 A N 1.722 124.526 122.820 -0.026 0.000 2.556 213 A HA 0.895 5.259 4.320 0.074 0.000 0.294 213 A C -0.031 177.713 177.584 0.266 0.000 1.091 213 A CA -0.695 51.461 52.037 0.197 0.000 0.704 213 A CB 0.821 19.977 19.000 0.260 0.000 1.300 213 A HN 1.055 nan 8.150 nan 0.000 0.406 214 S N -1.677 114.181 115.700 0.264 0.000 3.460 214 S HA 0.087 4.601 4.470 0.074 0.000 0.637 214 S C 0.589 175.417 174.600 0.379 0.000 2.505 214 S CA 0.325 58.696 58.200 0.286 0.000 2.686 214 S CB -1.353 62.000 63.200 0.255 0.000 0.330 214 S HN 2.526 nan 8.310 nan 0.000 1.795 215 A N 0.696 123.708 122.820 0.320 0.000 2.366 215 A HA 0.556 4.920 4.320 0.074 0.000 0.249 215 A C 1.447 179.107 177.584 0.126 0.000 1.084 215 A CA 0.368 52.576 52.037 0.285 0.000 0.794 215 A CB -0.091 19.097 19.000 0.313 0.000 1.034 215 A HN 1.591 nan 8.150 nan 0.000 0.491 216 T N -0.785 113.682 114.554 -0.145 0.000 3.658 216 T HA 0.134 4.528 4.350 0.074 0.000 0.250 216 T C 0.244 174.817 174.700 -0.211 0.000 1.060 216 T CA 0.457 62.236 62.100 -0.535 0.000 0.962 216 T CB -1.185 67.357 68.868 -0.543 0.000 1.075 216 T HN 0.757 nan 8.240 nan 0.000 0.610 217 D N 1.269 121.656 120.400 -0.021 0.000 2.390 217 D HA 0.478 5.162 4.640 0.074 0.000 0.279 217 D C 1.738 178.082 176.300 0.072 0.000 1.193 217 D CA -0.304 53.707 54.000 0.017 0.000 1.112 217 D CB -0.248 40.579 40.800 0.044 0.000 1.182 217 D HN 0.097 nan 8.370 nan 0.000 0.569 218 A N -0.992 121.876 122.820 0.080 0.000 2.167 218 A HA -0.057 4.307 4.320 0.074 0.000 0.214 218 A C 1.523 179.203 177.584 0.159 0.000 1.151 218 A CA 0.512 52.633 52.037 0.140 0.000 0.735 218 A CB -0.792 18.286 19.000 0.129 0.000 0.802 218 A HN 0.479 nan 8.150 nan 0.000 0.467 219 N N -1.137 117.657 118.700 0.156 0.000 2.467 219 N HA -0.025 4.759 4.740 0.074 0.000 0.184 219 N C -0.330 175.330 175.510 0.251 0.000 1.106 219 N CA 0.068 53.221 53.050 0.173 0.000 0.892 219 N CB -0.032 38.547 38.487 0.154 0.000 0.969 219 N HN 0.469 nan 8.380 nan 0.000 0.454 220 Y N 2.264 122.625 120.300 0.102 0.000 2.712 220 Y HA -0.081 4.513 4.550 0.073 0.000 0.333 220 Y C 0.934 176.873 175.900 0.064 0.000 1.225 220 Y CA -0.849 57.316 58.100 0.109 0.000 1.499 220 Y CB 0.052 38.592 38.460 0.133 0.000 1.288 220 Y HN 0.216 nan 8.280 nan 0.000 0.575 221 C N 4.056 123.296 119.300 -0.100 0.000 3.295 221 C HA 0.687 5.191 4.460 0.074 0.000 0.341 221 C C -1.324 173.501 174.990 -0.276 0.000 1.418 221 C CA -1.755 57.166 59.018 -0.163 0.000 1.240 221 C CB 0.677 28.372 27.740 -0.076 0.000 1.562 221 C HN 0.707 nan 8.230 nan 0.000 0.457 222 L N 2.171 123.232 121.223 -0.270 0.000 2.282 222 L HA 0.681 5.065 4.340 0.074 0.000 0.288 222 L C 0.905 177.547 176.870 -0.381 0.000 1.033 222 L CA 0.213 54.838 54.840 -0.359 0.000 0.807 222 L CB 1.312 43.146 42.059 -0.375 0.000 1.209 222 L HN 1.096 nan 8.230 nan 0.000 0.423 223 G N 2.815 111.233 108.800 -0.637 0.000 2.531 223 G HA2 0.737 4.742 3.960 0.074 0.000 0.313 223 G HA3 0.737 4.742 3.960 0.074 0.000 0.313 223 G C -1.065 173.497 174.900 -0.564 0.000 1.238 223 G CA -0.547 44.191 45.100 -0.604 0.000 0.994 223 G HN 0.515 nan 8.290 nan 0.000 0.493 224 M N -0.174 119.404 119.600 -0.036 0.000 2.365 224 M HA 0.496 5.020 4.480 0.074 0.000 0.287 224 M C -1.777 174.767 176.300 0.407 0.000 1.154 224 M CA -0.594 54.842 55.300 0.226 0.000 0.941 224 M CB 2.022 34.763 32.600 0.234 0.000 1.704 224 M HN 0.337 nan 8.290 nan 0.000 0.479 225 L N 2.443 123.918 121.223 0.421 0.000 2.325 225 L HA 0.720 5.104 4.340 0.074 0.000 0.278 225 L C -0.506 176.667 176.870 0.505 0.000 1.023 225 L CA -0.683 54.404 54.840 0.410 0.000 0.811 225 L CB 2.116 44.325 42.059 0.251 0.000 1.249 225 L HN 0.660 nan 8.230 nan 0.000 0.431 226 S N 0.987 116.941 115.700 0.423 0.000 2.542 226 S HA 0.913 5.428 4.470 0.074 0.000 0.293 226 S C -0.559 174.010 174.600 -0.052 0.000 1.089 226 S CA -0.593 57.715 58.200 0.180 0.000 0.961 226 S CB 2.273 65.586 63.200 0.188 0.000 1.062 226 S HN 0.778 nan 8.310 nan 0.000 0.483 227 A N 1.143 123.722 122.820 -0.402 0.000 2.588 227 A HA 0.850 5.214 4.320 0.074 0.000 0.290 227 A C -0.672 176.618 177.584 -0.489 0.000 1.136 227 A CA -0.679 51.005 52.037 -0.588 0.000 0.681 227 A CB 1.275 19.522 19.000 -1.255 0.000 1.282 227 A HN 0.617 nan 8.150 nan 0.000 0.421 228 S N -0.458 115.003 115.700 -0.397 0.000 2.554 228 S HA 0.497 5.011 4.470 0.074 0.000 0.278 228 S C 1.210 175.640 174.600 -0.284 0.000 1.242 228 S CA 0.149 58.175 58.200 -0.289 0.000 1.051 228 S CB 1.141 64.219 63.200 -0.203 0.000 0.986 228 S HN 1.807 nan 8.310 nan 0.000 0.502 229 A N 3.203 125.890 122.820 -0.222 0.000 2.172 229 A HA 0.011 4.375 4.320 0.074 0.000 0.216 229 A C 2.047 179.556 177.584 -0.125 0.000 1.154 229 A CA 1.506 53.441 52.037 -0.170 0.000 0.701 229 A CB -0.661 18.262 19.000 -0.129 0.000 0.789 229 A HN 1.025 nan 8.150 nan 0.000 0.465 230 S N -0.792 114.833 115.700 -0.125 0.000 2.524 230 S HA 0.523 5.037 4.470 0.074 0.000 0.216 230 S C 0.986 175.527 174.600 -0.099 0.000 0.987 230 S CA 0.316 58.461 58.200 -0.092 0.000 0.909 230 S CB -0.434 62.718 63.200 -0.080 0.000 0.781 230 S HN 0.768 nan 8.310 nan 0.000 0.521 231 A N 1.928 124.659 122.820 -0.148 0.000 2.366 231 A HA 0.396 4.760 4.320 0.074 0.000 0.249 231 A C 0.070 177.582 177.584 -0.119 0.000 1.084 231 A CA -0.313 51.630 52.037 -0.157 0.000 0.794 231 A CB -0.081 18.771 19.000 -0.247 0.000 1.034 231 A HN 0.313 nan 8.150 nan 0.000 0.491 232 D N 1.248 121.600 120.400 -0.079 0.000 2.342 232 D HA 0.156 4.840 4.640 0.074 0.000 0.260 232 D C 0.717 177.009 176.300 -0.013 0.000 1.278 232 D CA 0.166 54.156 54.000 -0.016 0.000 0.910 232 D CB 0.114 40.915 40.800 0.002 0.000 1.079 232 D HN 0.395 nan 8.370 nan 0.000 0.496 233 L N 3.329 124.591 121.223 0.065 0.000 2.610 233 L HA -0.041 4.343 4.340 0.074 0.000 0.232 233 L C 1.311 178.428 176.870 0.410 0.000 1.149 233 L CA 0.053 54.990 54.840 0.162 0.000 0.872 233 L CB 0.024 42.204 42.059 0.202 0.000 0.992 233 L HN 0.386 nan 8.230 nan 0.000 0.447 234 L N -0.851 120.529 121.223 0.261 0.000 2.607 234 L HA 0.138 4.522 4.340 0.074 0.000 0.228 234 L C 0.709 177.677 176.870 0.163 0.000 1.123 234 L CA 0.449 55.420 54.840 0.218 0.000 0.890 234 L CB -0.613 41.535 42.059 0.148 0.000 1.103 234 L HN 0.128 nan 8.230 nan 0.000 0.468 235 N N 0.504 119.291 118.700 0.145 0.000 2.439 235 N HA 0.221 5.005 4.740 0.074 0.000 0.249 235 N C 1.145 176.754 175.510 0.166 0.000 1.003 235 N CA 0.475 53.586 53.050 0.102 0.000 0.942 235 N CB 1.652 40.166 38.487 0.044 0.000 1.115 235 N HN 0.085 nan 8.380 nan 0.000 0.505 236 A N 3.932 126.838 122.820 0.144 0.000 1.997 236 A HA -0.173 4.191 4.320 0.074 0.000 0.221 236 A C 1.797 179.495 177.584 0.190 0.000 1.172 236 A CA 2.070 54.209 52.037 0.169 0.000 0.645 236 A CB -0.684 18.338 19.000 0.037 0.000 0.813 236 A HN 0.744 nan 8.150 nan 0.000 0.454 237 A N -1.134 121.746 122.820 0.100 0.000 2.238 237 A HA 0.235 4.600 4.320 0.074 0.000 0.208 237 A C 2.071 179.669 177.584 0.024 0.000 1.177 237 A CA 1.128 53.201 52.037 0.061 0.000 0.804 237 A CB -0.470 18.546 19.000 0.027 0.000 0.823 237 A HN 0.389 nan 8.150 nan 0.000 0.482 238 S N -0.987 114.707 115.700 -0.011 0.000 2.453 238 S HA -0.037 4.477 4.470 0.074 0.000 0.231 238 S C -0.020 174.408 174.600 -0.287 0.000 1.005 238 S CA 0.332 58.406 58.200 -0.211 0.000 0.949 238 S CB -0.144 62.820 63.200 -0.392 0.000 0.774 238 S HN 0.720 nan 8.310 nan 0.000 0.510 239 W N 1.353 122.638 121.300 -0.026 0.000 2.469 239 W HA 0.464 5.168 4.660 0.073 0.000 0.320 239 W C -0.319 176.199 176.519 -0.002 0.000 1.086 239 W CA -0.598 56.735 57.345 -0.020 0.000 1.211 239 W CB 0.833 30.276 29.460 -0.029 0.000 1.298 239 W HN -0.283 nan 8.180 nan 0.000 0.525 240 T N 3.182 117.892 114.554 0.260 0.000 2.786 240 T HA 0.229 4.623 4.350 0.074 0.000 0.283 240 T C -0.525 174.311 174.700 0.228 0.000 0.992 240 T CA -0.943 61.269 62.100 0.186 0.000 0.954 240 T CB 0.979 69.924 68.868 0.129 0.000 0.934 240 T HN 0.246 nan 8.240 nan 0.000 0.440 241 K N 2.525 123.042 120.400 0.196 0.000 2.276 241 K HA 0.348 4.713 4.320 0.074 0.000 0.283 241 K C -0.068 176.677 176.600 0.242 0.000 1.044 241 K CA -0.374 56.053 56.287 0.233 0.000 0.944 241 K CB 0.491 33.098 32.500 0.178 0.000 1.012 241 K HN 0.467 nan 8.250 nan 0.000 0.472 242 S N 2.256 118.128 115.700 0.286 0.000 2.531 242 S HA 0.002 4.516 4.470 0.074 0.000 0.279 242 S C 0.871 175.673 174.600 0.337 0.000 1.305 242 S CA -0.571 57.776 58.200 0.245 0.000 1.058 242 S CB 1.213 64.526 63.200 0.188 0.000 0.899 242 S HN 0.703 nan 8.310 nan 0.000 0.493 243 S N 2.436 118.294 115.700 0.263 0.000 2.447 243 S HA -0.002 4.512 4.470 0.074 0.000 0.233 243 S C 0.702 175.578 174.600 0.460 0.000 1.006 243 S CA 0.842 59.246 58.200 0.341 0.000 0.957 243 S CB 0.018 63.340 63.200 0.204 0.000 0.773 243 S HN 0.600 nan 8.310 nan 0.000 0.507 244 Q N 0.219 120.075 119.800 0.093 0.000 2.413 244 Q HA 0.473 4.858 4.340 0.074 0.000 0.276 244 Q C -2.962 172.509 176.000 -0.882 0.000 1.099 244 Q CA -2.613 52.920 55.803 -0.449 0.000 0.814 244 Q CB 1.014 29.586 28.738 -0.278 0.000 1.379 244 Q HN -0.012 nan 8.270 nan 0.000 0.436 245 P HA -0.077 nan 4.420 nan 0.000 0.266 245 P C 0.770 177.783 177.300 -0.478 0.000 1.193 245 P CA 0.222 62.652 63.100 -1.117 0.000 0.770 245 P CB 0.485 31.666 31.700 -0.864 0.000 0.836 246 V N -0.682 119.069 119.914 -0.272 0.000 3.649 246 V HA 0.401 4.565 4.120 0.074 0.000 0.275 246 V C 0.008 176.171 176.094 0.115 0.000 1.281 246 V CA 0.592 62.871 62.300 -0.035 0.000 1.143 246 V CB -0.947 30.942 31.823 0.110 0.000 0.892 246 V HN 0.335 nan 8.190 nan 0.000 0.441 247 F N 1.587 121.367 119.950 -0.282 0.000 2.688 247 F HA 0.619 5.189 4.527 0.072 0.000 0.332 247 F C -0.766 174.846 175.800 -0.314 0.000 1.131 247 F CA -1.355 56.462 58.000 -0.304 0.000 1.113 247 F CB 1.353 40.090 39.000 -0.440 0.000 1.359 247 F HN 0.344 nan 8.300 nan 0.000 0.551 248 K N 1.623 121.726 120.400 -0.496 0.000 2.499 248 K HA 0.617 4.981 4.320 0.074 0.000 0.277 248 K C -1.032 175.305 176.600 -0.439 0.000 1.025 248 K CA -1.134 54.923 56.287 -0.382 0.000 0.900 248 K CB 1.405 33.741 32.500 -0.274 0.000 1.494 248 K HN 0.324 nan 8.250 nan 0.000 0.442 249 T N 1.284 115.672 114.554 -0.277 0.000 2.923 249 T HA -0.028 4.366 4.350 0.074 0.000 0.304 249 T C -0.207 174.281 174.700 -0.353 0.000 1.044 249 T CA 0.628 62.558 62.100 -0.284 0.000 1.141 249 T CB 0.076 68.876 68.868 -0.114 0.000 1.023 249 T HN 0.486 nan 8.240 nan 0.000 0.533 250 S N 2.797 118.229 115.700 -0.447 0.000 2.594 250 S HA 0.230 4.744 4.470 0.074 0.000 0.322 250 S C 1.175 175.483 174.600 -0.487 0.000 1.085 250 S CA -0.844 57.118 58.200 -0.397 0.000 1.116 250 S CB 0.581 63.573 63.200 -0.345 0.000 0.979 250 S HN 0.714 nan 8.310 nan 0.000 0.465 251 E N 3.470 123.453 120.200 -0.363 0.000 2.077 251 E HA -0.145 4.250 4.350 0.074 0.000 0.193 251 E C 2.247 178.734 176.600 -0.188 0.000 0.989 251 E CA 1.270 57.518 56.400 -0.254 0.000 0.800 251 E CB -0.206 29.474 29.700 -0.034 0.000 0.746 251 E HN 0.829 nan 8.360 nan 0.000 0.452 252 A N 1.462 124.160 122.820 -0.203 0.000 1.948 252 A HA -0.200 4.164 4.320 0.074 0.000 0.220 252 A C 2.390 179.878 177.584 -0.160 0.000 1.177 252 A CA 2.310 54.229 52.037 -0.196 0.000 0.636 252 A CB -0.819 17.995 19.000 -0.310 0.000 0.815 252 A HN 0.400 nan 8.150 nan 0.000 0.449 253 T N -4.714 109.726 114.554 -0.190 0.000 3.069 253 T HA 0.427 4.821 4.350 0.074 0.000 0.252 253 T C 1.160 175.789 174.700 -0.119 0.000 1.053 253 T CA 0.967 62.984 62.100 -0.137 0.000 0.964 253 T CB 0.067 68.854 68.868 -0.136 0.000 1.005 253 T HN 1.796 nan 8.240 nan 0.000 0.532 254 G N 1.939 110.633 108.800 -0.177 0.000 2.256 254 G HA2 -0.167 3.837 3.960 0.074 0.000 0.272 254 G HA3 -0.167 3.837 3.960 0.074 0.000 0.272 254 G C -0.462 174.325 174.900 -0.189 0.000 1.076 254 G CA -0.393 44.652 45.100 -0.092 0.000 0.882 254 G HN 0.610 nan 8.290 nan 0.000 0.497 255 Q N -0.606 118.880 119.800 -0.524 0.000 2.290 255 Q HA 0.532 4.916 4.340 0.074 0.000 0.269 255 Q C -1.012 174.666 176.000 -0.537 0.000 1.016 255 Q CA -0.486 55.115 55.803 -0.337 0.000 0.754 255 Q CB 1.623 30.247 28.738 -0.191 0.000 1.247 255 Q HN 0.454 nan 8.270 nan 0.000 0.451 256 Y N -0.630 119.636 120.300 -0.056 0.000 2.364 256 Y HA 0.481 5.076 4.550 0.075 0.000 0.340 256 Y C 1.166 177.059 175.900 -0.011 0.000 0.975 256 Y CA -0.591 57.474 58.100 -0.059 0.000 1.089 256 Y CB 2.157 40.567 38.460 -0.084 0.000 1.192 256 Y HN 0.831 nan 8.280 nan 0.000 0.454 257 G N 3.730 112.620 108.800 0.151 0.000 2.372 257 G HA2 -0.204 3.801 3.960 0.074 0.000 0.297 257 G HA3 -0.204 3.801 3.960 0.074 0.000 0.297 257 G C -2.775 172.298 174.900 0.289 0.000 1.005 257 G CA -0.902 44.332 45.100 0.224 0.000 1.173 257 G HN 0.363 nan 8.290 nan 0.000 0.511 258 P HA 0.540 nan 4.420 nan 0.000 0.276 258 P C 0.760 178.105 177.300 0.076 0.000 1.230 258 P CA 1.027 64.216 63.100 0.150 0.000 0.776 258 P CB 1.709 33.273 31.700 -0.227 0.000 0.888 259 G N 1.416 110.276 108.800 0.100 0.000 2.356 259 G HA2 0.149 4.153 3.960 0.074 0.000 0.281 259 G HA3 0.149 4.153 3.960 0.074 0.000 0.281 259 G C -0.792 173.929 174.900 -0.299 0.000 1.246 259 G CA -0.512 44.445 45.100 -0.239 0.000 0.889 259 G HN 0.628 nan 8.290 nan 0.000 0.486 260 H N 1.177 120.040 119.070 -0.345 0.000 2.385 260 H HA -0.155 4.445 4.556 0.073 0.000 0.319 260 H C 0.459 175.676 175.328 -0.185 0.000 0.985 260 H CA 1.296 57.233 56.048 -0.186 0.000 1.067 260 H CB -1.059 28.701 29.762 -0.004 0.000 1.610 260 H HN 0.814 nan 8.280 nan 0.000 0.361 261 N N 0.519 119.110 118.700 -0.181 0.000 2.476 261 N HA 0.440 5.224 4.740 0.074 0.000 0.276 261 N C -0.289 175.099 175.510 -0.203 0.000 1.204 261 N CA 0.111 53.033 53.050 -0.214 0.000 0.974 261 N CB 2.110 40.305 38.487 -0.487 0.000 1.204 261 N HN 0.377 nan 8.380 nan 0.000 0.543 262 S N -0.918 114.631 115.700 -0.252 0.000 2.794 262 S HA 0.741 5.255 4.470 0.074 0.000 0.299 262 S C -1.298 173.029 174.600 -0.455 0.000 1.179 262 S CA -0.803 57.294 58.200 -0.173 0.000 0.838 262 S CB 0.909 64.277 63.200 0.280 0.000 1.206 262 S HN 0.448 nan 8.310 nan 0.000 0.523 263 F N -0.032 120.002 119.950 0.141 0.000 2.556 263 F HA 0.809 5.379 4.527 0.072 0.000 0.314 263 F C 0.628 176.498 175.800 0.117 0.000 1.106 263 F CA -0.358 57.707 58.000 0.108 0.000 0.911 263 F CB 2.416 41.501 39.000 0.141 0.000 1.190 263 F HN 0.847 nan 8.300 nan 0.000 0.448 264 T N 1.322 116.043 114.554 0.278 0.000 2.591 264 T HA 0.841 5.235 4.350 0.074 0.000 0.274 264 T C -1.564 173.271 174.700 0.225 0.000 0.945 264 T CA -0.442 61.792 62.100 0.223 0.000 1.087 264 T CB 1.485 70.467 68.868 0.190 0.000 1.416 264 T HN 0.632 nan 8.240 nan 0.000 0.514 265 V N 0.366 120.423 119.914 0.239 0.000 3.007 265 V HA 0.855 5.019 4.120 0.074 0.000 0.311 265 V C 0.138 176.400 176.094 0.279 0.000 1.120 265 V CA -0.605 61.825 62.300 0.217 0.000 0.980 265 V CB 1.270 33.186 31.823 0.155 0.000 1.033 265 V HN 1.127 nan 8.190 nan 0.000 0.429 266 S N 1.144 116.980 115.700 0.226 0.000 2.572 266 S HA 0.141 4.655 4.470 0.074 0.000 0.267 266 S C 0.881 175.629 174.600 0.246 0.000 1.361 266 S CA 0.625 58.964 58.200 0.232 0.000 1.009 266 S CB 0.554 63.846 63.200 0.154 0.000 0.888 266 S HN 0.903 nan 8.310 nan 0.000 0.553 267 E N 1.342 121.682 120.200 0.233 0.000 2.114 267 E HA -0.169 4.225 4.350 0.074 0.000 0.199 267 E C 1.313 177.980 176.600 0.111 0.000 1.008 267 E CA 1.965 58.487 56.400 0.204 0.000 0.810 267 E CB -0.521 29.263 29.700 0.141 0.000 0.739 267 E HN 0.936 nan 8.360 nan 0.000 0.456 268 D N -1.384 119.067 120.400 0.084 0.000 2.336 268 D HA 0.106 4.790 4.640 0.074 0.000 0.229 268 D C 1.226 177.555 176.300 0.048 0.000 1.061 268 D CA 0.657 54.688 54.000 0.052 0.000 0.875 268 D CB -0.258 40.566 40.800 0.041 0.000 0.904 268 D HN 0.214 nan 8.370 nan 0.000 0.525 269 G N 0.720 109.559 108.800 0.065 0.000 2.196 269 G HA2 -0.401 3.604 3.960 0.074 0.000 0.268 269 G HA3 -0.401 3.604 3.960 0.074 0.000 0.268 269 G C 1.240 176.179 174.900 0.066 0.000 0.975 269 G CA 0.735 45.870 45.100 0.058 0.000 0.648 269 G HN 0.412 nan 8.290 nan 0.000 0.538 270 K N -0.145 120.295 120.400 0.067 0.000 2.284 270 K HA 0.184 4.548 4.320 0.074 0.000 0.198 270 K C 0.883 177.533 176.600 0.084 0.000 1.048 270 K CA 0.603 56.928 56.287 0.063 0.000 0.987 270 K CB 0.331 32.859 32.500 0.047 0.000 0.800 270 K HN 0.354 nan 8.250 nan 0.000 0.486 271 S N 1.612 117.366 115.700 0.090 0.000 2.475 271 S HA 0.232 4.746 4.470 0.074 0.000 0.298 271 S C -0.592 174.084 174.600 0.126 0.000 1.119 271 S CA -0.786 57.464 58.200 0.083 0.000 1.085 271 S CB 1.800 65.017 63.200 0.030 0.000 1.028 271 S HN 0.052 nan 8.310 nan 0.000 0.489 272 D N 2.090 122.576 120.400 0.143 0.000 2.304 272 D HA 0.298 4.983 4.640 0.074 0.000 0.250 272 D C -0.462 175.909 176.300 0.118 0.000 1.107 272 D CA -0.049 54.056 54.000 0.175 0.000 0.885 272 D CB 0.843 41.799 40.800 0.260 0.000 1.192 272 D HN 0.210 nan 8.370 nan 0.000 0.436 273 I N 2.813 123.486 120.570 0.171 0.000 2.406 273 I HA 0.166 4.380 4.170 0.074 0.000 0.290 273 I C -0.006 176.186 176.117 0.125 0.000 0.999 273 I CA -0.893 60.469 61.300 0.105 0.000 1.124 273 I CB 1.309 39.327 38.000 0.029 0.000 1.289 273 I HN 0.172 nan 8.210 nan 0.000 0.441 274 L N 8.461 129.714 121.223 0.049 0.000 2.313 274 L HA 0.410 4.794 4.340 0.074 0.000 0.282 274 L C -0.440 176.382 176.870 -0.080 0.000 1.092 274 L CA 0.178 54.964 54.840 -0.090 0.000 0.831 274 L CB 0.912 42.848 42.059 -0.205 0.000 1.159 274 L HN 0.319 nan 8.230 nan 0.000 0.442 275 V N 6.922 126.752 119.914 -0.140 0.000 2.495 275 V HA 0.644 4.808 4.120 0.074 0.000 0.298 275 V C -0.672 175.434 176.094 0.021 0.000 1.031 275 V CA -0.528 61.713 62.300 -0.098 0.000 0.871 275 V CB 1.035 32.779 31.823 -0.132 0.000 0.988 275 V HN 0.816 nan 8.190 nan 0.000 0.432 276 Y N 1.695 121.908 120.300 -0.145 0.000 2.750 276 Y HA 0.676 5.270 4.550 0.072 0.000 0.335 276 Y C -0.731 175.176 175.900 0.012 0.000 1.252 276 Y CA -1.407 56.625 58.100 -0.114 0.000 1.064 276 Y CB 1.181 39.561 38.460 -0.134 0.000 1.321 276 Y HN 0.781 nan 8.280 nan 0.000 0.451 277 H N -0.173 119.005 119.070 0.180 0.000 2.710 277 H HA 0.884 5.484 4.556 0.073 0.000 0.361 277 H C -1.657 173.796 175.328 0.209 0.000 1.175 277 H CA -0.555 55.534 56.048 0.068 0.000 1.206 277 H CB 2.822 32.642 29.762 0.095 0.000 1.750 277 H HN 0.868 nan 8.280 nan 0.000 0.553 278 D N 0.211 120.819 120.400 0.346 0.000 2.779 278 D HA 0.312 4.996 4.640 0.074 0.000 0.331 278 D C -0.977 175.367 176.300 0.072 0.000 1.331 278 D CA -0.899 53.266 54.000 0.275 0.000 0.866 278 D CB 1.423 42.376 40.800 0.255 0.000 1.409 278 D HN 0.666 nan 8.370 nan 0.000 0.486 279 R N -0.729 119.779 120.500 0.013 0.000 2.778 279 R HA 0.462 4.846 4.340 0.074 0.000 0.277 279 R C 0.049 176.344 176.300 -0.009 0.000 0.977 279 R CA -0.827 55.190 56.100 -0.139 0.000 0.950 279 R CB 1.266 31.284 30.300 -0.470 0.000 1.165 279 R HN 0.574 nan 8.270 nan 0.000 0.474 280 N N 1.039 119.747 118.700 0.013 0.000 2.276 280 N HA -0.010 4.774 4.740 0.074 0.000 0.212 280 N C -0.865 174.836 175.510 0.319 0.000 1.127 280 N CA -0.038 53.133 53.050 0.202 0.000 0.834 280 N CB -0.031 38.562 38.487 0.177 0.000 1.014 280 N HN 0.490 nan 8.380 nan 0.000 0.491 281 Y N -3.562 116.813 120.300 0.126 0.000 2.588 281 Y HA 0.510 5.104 4.550 0.073 0.000 0.343 281 Y C 0.839 176.411 175.900 -0.547 0.000 1.065 281 Y CA -1.418 56.572 58.100 -0.183 0.000 1.038 281 Y CB 1.086 39.480 38.460 -0.110 0.000 1.297 281 Y HN -0.237 nan 8.280 nan 0.000 0.467 282 K N 0.122 120.059 120.400 -0.772 0.000 2.044 282 K HA 0.030 4.394 4.320 0.074 0.000 0.204 282 K C -0.666 175.798 176.600 -0.227 0.000 1.045 282 K CA 1.113 56.920 56.287 -0.800 0.000 0.951 282 K CB -0.015 32.045 32.500 -0.734 0.000 0.738 282 K HN 0.817 nan 8.250 nan 0.000 0.443 283 D N 2.014 122.386 120.400 -0.047 0.000 2.280 283 D HA 0.170 4.854 4.640 0.074 0.000 0.236 283 D C -0.047 176.342 176.300 0.148 0.000 1.082 283 D CA -0.324 53.691 54.000 0.025 0.000 0.834 283 D CB 1.310 42.109 40.800 -0.002 0.000 1.100 283 D HN 0.095 nan 8.370 nan 0.000 0.486 284 I N 0.861 121.508 120.570 0.128 0.000 2.638 284 I HA 0.145 4.359 4.170 0.074 0.000 0.286 284 I C 0.958 177.132 176.117 0.096 0.000 1.088 284 I CA -0.071 61.339 61.300 0.183 0.000 1.397 284 I CB 0.787 38.855 38.000 0.114 0.000 1.414 284 I HN 0.085 nan 8.210 nan 0.000 0.566 285 S N 2.391 118.133 115.700 0.071 0.000 2.537 285 S HA 0.781 5.296 4.470 0.074 0.000 0.301 285 S C 0.138 174.760 174.600 0.037 0.000 1.092 285 S CA 0.389 58.606 58.200 0.028 0.000 1.048 285 S CB 1.536 64.728 63.200 -0.013 0.000 1.053 285 S HN 1.233 nan 8.310 nan 0.000 0.501 286 G N 2.937 111.758 108.800 0.034 0.000 2.782 286 G HA2 -0.186 3.819 3.960 0.074 0.000 0.228 286 G HA3 -0.186 3.819 3.960 0.074 0.000 0.228 286 G C -0.707 174.230 174.900 0.063 0.000 1.372 286 G CA -0.275 44.852 45.100 0.044 0.000 0.862 286 G HN 0.798 nan 8.290 nan 0.000 0.547 287 D N 0.878 121.323 120.400 0.075 0.000 2.502 287 D HA 0.297 4.981 4.640 0.074 0.000 0.249 287 D C -0.277 176.085 176.300 0.104 0.000 1.188 287 D CA -0.954 53.105 54.000 0.100 0.000 0.890 287 D CB 0.865 41.736 40.800 0.118 0.000 1.140 287 D HN 0.091 nan 8.370 nan 0.000 0.505 288 P HA -0.128 nan 4.420 nan 0.000 0.218 288 P C 1.635 178.986 177.300 0.085 0.000 1.148 288 P CA 0.781 63.930 63.100 0.081 0.000 0.822 288 P CB 0.168 31.913 31.700 0.075 0.000 0.784 289 L N -1.301 120.003 121.223 0.135 0.000 2.191 289 L HA -0.159 4.226 4.340 0.074 0.000 0.212 289 L C 1.990 179.009 176.870 0.247 0.000 1.103 289 L CA 1.328 56.290 54.840 0.204 0.000 0.769 289 L CB -0.680 41.545 42.059 0.277 0.000 0.908 289 L HN 0.006 nan 8.230 nan 0.000 0.438 290 N N -0.808 117.988 118.700 0.161 0.000 2.422 290 N HA -0.087 4.697 4.740 0.074 0.000 0.181 290 N C 0.380 175.917 175.510 0.044 0.000 1.080 290 N CA 0.141 53.252 53.050 0.100 0.000 0.893 290 N CB 0.186 38.730 38.487 0.094 0.000 0.973 290 N HN 0.129 nan 8.380 nan 0.000 0.456 291 D N 0.705 121.138 120.400 0.055 0.000 2.336 291 D HA 0.056 4.741 4.640 0.074 0.000 0.249 291 D C -1.918 174.390 176.300 0.014 0.000 1.213 291 D CA -1.404 52.624 54.000 0.047 0.000 0.870 291 D CB 1.298 42.145 40.800 0.079 0.000 1.076 291 D HN 0.220 nan 8.370 nan 0.000 0.483 292 P HA 0.110 nan 4.420 nan 0.000 0.261 292 P C 0.260 177.551 177.300 -0.014 0.000 1.352 292 P CA -0.128 62.949 63.100 -0.038 0.000 0.891 292 P CB 0.405 32.075 31.700 -0.049 0.000 1.383 293 N N 0.378 119.095 118.700 0.027 0.000 2.422 293 N HA 0.025 4.809 4.740 0.074 0.000 0.181 293 N C 0.736 176.241 175.510 -0.009 0.000 1.080 293 N CA 0.095 53.183 53.050 0.063 0.000 0.893 293 N CB -0.113 38.517 38.487 0.240 0.000 0.973 293 N HN 0.229 nan 8.380 nan 0.000 0.456 294 R N 2.059 122.504 120.500 -0.091 0.000 2.523 294 R HA -0.035 4.349 4.340 0.074 0.000 0.281 294 R C 0.759 177.024 176.300 -0.058 0.000 0.969 294 R CA 0.647 56.655 56.100 -0.152 0.000 1.093 294 R CB 0.360 30.428 30.300 -0.387 0.000 0.917 294 R HN 0.223 nan 8.270 nan 0.000 0.408 295 R N 1.137 121.634 120.500 -0.006 0.000 2.837 295 R HA 0.350 4.734 4.340 0.074 0.000 0.271 295 R C -1.187 175.128 176.300 0.024 0.000 0.993 295 R CA -0.762 55.353 56.100 0.025 0.000 0.931 295 R CB 1.232 31.542 30.300 0.016 0.000 1.206 295 R HN 0.336 nan 8.270 nan 0.000 0.474 296 T N 2.519 117.082 114.554 0.015 0.000 2.780 296 T HA 0.442 4.836 4.350 0.074 0.000 0.294 296 T C -0.210 174.349 174.700 -0.236 0.000 0.949 296 T CA -0.390 61.673 62.100 -0.061 0.000 1.074 296 T CB 0.470 69.373 68.868 0.059 0.000 0.910 296 T HN 0.306 nan 8.240 nan 0.000 0.501 297 R N 2.469 122.689 120.500 -0.466 0.000 2.795 297 R HA 0.700 5.084 4.340 0.074 0.000 0.275 297 R C -1.151 174.803 176.300 -0.577 0.000 0.981 297 R CA -0.961 54.803 56.100 -0.560 0.000 0.917 297 R CB 1.948 31.788 30.300 -0.767 0.000 1.202 297 R HN 0.430 nan 8.270 nan 0.000 0.469 298 L N 2.059 123.040 121.223 -0.403 0.000 2.386 298 L HA 0.532 4.916 4.340 0.074 0.000 0.271 298 L C -0.601 176.148 176.870 -0.202 0.000 0.993 298 L CA -0.798 53.761 54.840 -0.467 0.000 0.819 298 L CB 2.047 43.492 42.059 -1.023 0.000 1.294 298 L HN 0.689 nan 8.230 nan 0.000 0.414 299 Q N 1.596 121.365 119.800 -0.053 0.000 2.426 299 Q HA 0.387 4.772 4.340 0.074 0.000 0.278 299 Q C -1.607 174.489 176.000 0.160 0.000 1.007 299 Q CA -1.101 54.819 55.803 0.195 0.000 0.850 299 Q CB 2.634 31.534 28.738 0.269 0.000 1.427 299 Q HN 0.451 nan 8.270 nan 0.000 0.391 300 K N 1.357 121.898 120.400 0.235 0.000 2.382 300 K HA 0.268 4.632 4.320 0.074 0.000 0.275 300 K C -0.756 175.743 176.600 -0.168 0.000 1.009 300 K CA -0.279 56.005 56.287 -0.004 0.000 0.970 300 K CB 0.875 33.270 32.500 -0.176 0.000 0.934 300 K HN 0.495 nan 8.250 nan 0.000 0.479 301 V N 5.101 124.847 119.914 -0.281 0.000 2.509 301 V HA 0.188 4.352 4.120 0.074 0.000 0.284 301 V C -0.690 174.944 176.094 -0.767 0.000 1.047 301 V CA -0.478 61.559 62.300 -0.438 0.000 0.952 301 V CB 0.491 32.028 31.823 -0.477 0.000 0.988 301 V HN 0.597 nan 8.190 nan 0.000 0.469 302 Y N 1.909 121.864 120.300 -0.576 0.000 2.420 302 Y HA 0.496 5.088 4.550 0.070 0.000 0.334 302 Y C -0.323 175.123 175.900 -0.758 0.000 1.094 302 Y CA -0.615 57.191 58.100 -0.490 0.000 1.126 302 Y CB 1.441 39.709 38.460 -0.321 0.000 1.217 302 Y HN 0.602 nan 8.280 nan 0.000 0.462 303 W N 3.056 124.252 121.300 -0.173 0.000 2.391 303 W HA 0.382 5.085 4.660 0.072 0.000 0.311 303 W C -0.182 176.238 176.519 -0.165 0.000 1.087 303 W CA -0.666 56.511 57.345 -0.281 0.000 1.209 303 W CB 0.628 29.869 29.460 -0.365 0.000 1.273 303 W HN 0.430 nan 8.180 nan 0.000 0.482 304 N N 1.330 120.043 118.700 0.021 0.000 2.371 304 N HA 0.067 4.851 4.740 0.074 0.000 0.243 304 N C 1.051 176.607 175.510 0.076 0.000 1.287 304 N CA 0.400 53.453 53.050 0.005 0.000 0.911 304 N CB 0.956 39.410 38.487 -0.056 0.000 1.142 304 N HN 0.617 nan 8.380 nan 0.000 0.451 305 A N 0.598 123.448 122.820 0.049 0.000 2.070 305 A HA -0.178 4.186 4.320 0.074 0.000 0.220 305 A C 1.117 178.737 177.584 0.059 0.000 1.159 305 A CA 1.634 53.707 52.037 0.059 0.000 0.656 305 A CB -0.325 18.698 19.000 0.039 0.000 0.800 305 A HN 0.765 nan 8.150 nan 0.000 0.453 306 D N -2.280 118.153 120.400 0.055 0.000 2.328 306 D HA 0.286 4.970 4.640 0.074 0.000 0.226 306 D C 1.127 177.494 176.300 0.112 0.000 1.066 306 D CA 0.738 54.777 54.000 0.064 0.000 0.861 306 D CB -0.627 40.202 40.800 0.048 0.000 0.912 306 D HN 0.675 nan 8.370 nan 0.000 0.521 307 G N 0.254 109.140 108.800 0.143 0.000 2.162 307 G HA2 -0.292 3.712 3.960 0.074 0.000 0.260 307 G HA3 -0.292 3.712 3.960 0.074 0.000 0.260 307 G C 0.512 175.599 174.900 0.312 0.000 0.976 307 G CA 0.662 45.900 45.100 0.230 0.000 0.655 307 G HN 0.773 nan 8.290 nan 0.000 0.533 308 T N -0.113 114.533 114.554 0.153 0.000 2.868 308 T HA 0.623 5.017 4.350 0.074 0.000 0.292 308 T C -1.944 172.543 174.700 -0.355 0.000 1.028 308 T CA -1.122 60.889 62.100 -0.148 0.000 1.059 308 T CB 2.494 71.296 68.868 -0.110 0.000 0.991 308 T HN 0.211 nan 8.240 nan 0.000 0.531 309 P HA 0.288 nan 4.420 nan 0.000 0.277 309 P C -0.901 175.661 177.300 -1.229 0.000 1.240 309 P CA -0.608 61.562 63.100 -1.549 0.000 0.798 309 P CB 0.611 31.186 31.700 -1.875 0.000 0.979 310 N N 1.637 119.628 118.700 -1.181 0.000 2.491 310 N HA 0.230 5.015 4.740 0.074 0.000 0.274 310 N C -0.295 174.772 175.510 -0.737 0.000 1.023 310 N CA -0.417 52.182 53.050 -0.751 0.000 0.902 310 N CB 0.380 38.621 38.487 -0.410 0.000 1.267 310 N HN 0.093 nan 8.380 nan 0.000 0.503 311 F N 1.692 121.461 119.950 -0.301 0.000 2.754 311 F HA 0.295 4.865 4.527 0.073 0.000 0.297 311 F C 1.996 177.740 175.800 -0.093 0.000 1.122 311 F CA 0.558 58.345 58.000 -0.356 0.000 1.400 311 F CB -0.357 38.237 39.000 -0.678 0.000 1.117 311 F HN 0.649 nan 8.300 nan 0.000 0.587 312 G N 1.763 110.611 108.800 0.080 0.000 2.547 312 G HA2 -0.309 3.695 3.960 0.074 0.000 0.271 312 G HA3 -0.309 3.695 3.960 0.074 0.000 0.271 312 G C -0.103 174.899 174.900 0.169 0.000 1.209 312 G CA -0.022 45.118 45.100 0.066 0.000 0.959 312 G HN 0.515 nan 8.290 nan 0.000 0.563 313 I N -1.002 119.613 120.570 0.075 0.000 2.750 313 I HA 0.724 4.938 4.170 0.074 0.000 0.308 313 I C -2.393 173.683 176.117 -0.068 0.000 1.016 313 I CA -2.856 58.384 61.300 -0.100 0.000 1.098 313 I CB 2.377 40.268 38.000 -0.181 0.000 1.279 313 I HN 0.407 nan 8.210 nan 0.000 0.454 314 P HA 0.080 nan 4.420 nan 0.000 0.271 314 P C -0.129 177.157 177.300 -0.022 0.000 1.226 314 P CA -0.059 62.952 63.100 -0.149 0.000 0.765 314 P CB 1.064 32.565 31.700 -0.332 0.000 0.835 315 V N 1.158 121.137 119.914 0.110 0.000 2.953 315 V HA 0.629 4.793 4.120 0.074 0.000 0.304 315 V C 0.503 176.621 176.094 0.040 0.000 1.073 315 V CA -1.049 61.286 62.300 0.059 0.000 1.064 315 V CB 0.163 32.044 31.823 0.097 0.000 1.047 315 V HN 0.671 nan 8.190 nan 0.000 0.478 316 A N 2.259 125.087 122.820 0.013 0.000 2.507 316 A HA 0.228 4.592 4.320 0.074 0.000 0.235 316 A C 0.370 177.980 177.584 0.043 0.000 1.070 316 A CA -0.073 51.974 52.037 0.016 0.000 0.768 316 A CB -0.451 18.556 19.000 0.011 0.000 1.011 316 A HN 1.013 nan 8.150 nan 0.000 0.502 317 D N 0.004 120.429 120.400 0.043 0.000 2.354 317 D HA 0.449 5.133 4.640 0.074 0.000 0.238 317 D C 1.070 177.405 176.300 0.058 0.000 1.250 317 D CA 1.735 55.765 54.000 0.049 0.000 0.911 317 D CB 0.522 41.351 40.800 0.048 0.000 1.163 317 D HN 1.226 nan 8.370 nan 0.000 0.456 318 G N -1.128 107.707 108.800 0.060 0.000 2.508 318 G HA2 -0.187 3.817 3.960 0.074 0.000 0.220 318 G HA3 -0.187 3.817 3.960 0.074 0.000 0.220 318 G C -0.433 174.513 174.900 0.077 0.000 1.287 318 G CA -0.297 44.843 45.100 0.066 0.000 0.916 318 G HN 0.507 nan 8.290 nan 0.000 0.574 319 V N 1.900 121.862 119.914 0.080 0.000 2.811 319 V HA 0.464 4.628 4.120 0.074 0.000 0.302 319 V C 1.568 177.717 176.094 0.092 0.000 1.063 319 V CA 0.556 62.906 62.300 0.083 0.000 1.088 319 V CB 1.015 32.883 31.823 0.075 0.000 0.982 319 V HN 1.405 nan 8.190 nan 0.000 0.485 320 T N 3.874 118.488 114.554 0.100 0.000 2.899 320 T HA 0.367 4.761 4.350 0.074 0.000 0.295 320 T C -2.157 172.592 174.700 0.081 0.000 1.033 320 T CA -1.281 60.888 62.100 0.115 0.000 1.084 320 T CB 1.058 70.030 68.868 0.173 0.000 0.979 320 T HN 0.600 nan 8.240 nan 0.000 0.532 321 P HA 0.382 nan 4.420 nan 0.000 0.274 321 P C -0.408 176.903 177.300 0.019 0.000 1.256 321 P CA -0.548 62.580 63.100 0.047 0.000 0.795 321 P CB 0.756 32.458 31.700 0.003 0.000 1.038 322 V N -1.925 117.972 119.914 -0.028 0.000 3.126 322 V HA 0.705 4.869 4.120 0.074 0.000 0.314 322 V C -0.302 175.649 176.094 -0.239 0.000 1.138 322 V CA -1.230 60.983 62.300 -0.145 0.000 1.034 322 V CB 2.036 33.700 31.823 -0.263 0.000 1.075 322 V HN 0.399 nan 8.190 nan 0.000 0.442 323 R N 0.734 121.072 120.500 -0.271 0.000 2.711 323 R HA 0.719 5.103 4.340 0.074 0.000 0.284 323 R C -1.838 174.395 176.300 -0.112 0.000 0.968 323 R CA -0.343 55.675 56.100 -0.136 0.000 0.924 323 R CB 2.127 32.320 30.300 -0.179 0.000 1.162 323 R HN 0.679 nan 8.270 nan 0.000 0.465 324 F N 0.712 120.907 119.950 0.408 0.000 2.467 324 F HA 0.327 4.883 4.527 0.048 0.000 0.336 324 F C 0.410 176.427 175.800 0.362 0.000 1.123 324 F CA -0.624 57.591 58.000 0.359 0.000 0.964 324 F CB 2.076 41.185 39.000 0.182 0.000 1.136 324 F HN 0.452 nan 8.300 nan 0.000 0.447 325 S N 0.742 116.699 115.700 0.427 0.000 2.638 325 S HA 0.629 5.143 4.470 0.074 0.000 0.298 325 S C -0.217 174.583 174.600 0.334 0.000 1.111 325 S CA -0.883 57.340 58.200 0.039 0.000 1.027 325 S CB 1.706 64.648 63.200 -0.431 0.000 1.064 325 S HN 0.594 nan 8.310 nan 0.000 0.525 326 S N 0.582 116.395 115.700 0.189 0.000 2.564 326 S HA 0.171 4.685 4.470 0.074 0.000 0.278 326 S C 0.714 175.385 174.600 0.119 0.000 1.333 326 S CA -0.442 57.828 58.200 0.118 0.000 1.048 326 S CB -0.011 63.212 63.200 0.038 0.000 0.900 326 S HN 0.771 nan 8.310 nan 0.000 0.505 327 Y N 4.786 125.025 120.300 -0.101 0.000 2.114 327 Y HA -0.178 4.414 4.550 0.070 0.000 0.284 327 Y C 2.164 178.071 175.900 0.011 0.000 1.143 327 Y CA 2.655 60.755 58.100 -0.000 0.000 1.135 327 Y CB -0.263 38.104 38.460 -0.155 0.000 0.980 327 Y HN 0.887 nan 8.280 nan 0.000 0.499 328 N N -1.731 117.072 118.700 0.172 0.000 2.422 328 N HA -0.100 4.684 4.740 0.074 0.000 0.181 328 N C -0.923 174.362 175.510 -0.376 0.000 1.080 328 N CA 0.671 53.685 53.050 -0.059 0.000 0.893 328 N CB -0.532 37.979 38.487 0.040 0.000 0.973 328 N HN 0.373 nan 8.380 nan 0.000 0.456 329 Y N 0.219 120.494 120.300 -0.041 0.000 2.748 329 Y HA 0.420 5.013 4.550 0.071 0.000 0.359 329 Y C -1.868 173.966 175.900 -0.110 0.000 1.030 329 Y CA -2.154 55.893 58.100 -0.088 0.000 1.169 329 Y CB 1.981 40.363 38.460 -0.131 0.000 1.127 329 Y HN -0.033 nan 8.280 nan 0.000 0.644 330 P HA -0.109 nan 4.420 nan 0.000 0.230 330 P C 0.865 178.095 177.300 -0.116 0.000 1.158 330 P CA 1.247 64.305 63.100 -0.070 0.000 0.769 330 P CB 0.356 31.996 31.700 -0.100 0.000 0.807 331 D N -0.880 119.490 120.400 -0.050 0.000 2.363 331 D HA -0.078 4.606 4.640 0.074 0.000 0.220 331 D C 0.562 176.837 176.300 -0.043 0.000 0.994 331 D CA 0.460 54.455 54.000 -0.009 0.000 0.890 331 D CB -0.134 40.695 40.800 0.048 0.000 0.906 331 D HN 0.194 nan 8.370 nan 0.000 0.530 332 R N -0.425 119.991 120.500 -0.140 0.000 2.514 332 R HA 0.486 4.871 4.340 0.074 0.000 0.301 332 R C -1.137 175.059 176.300 -0.173 0.000 0.962 332 R CA -0.666 55.393 56.100 -0.068 0.000 0.882 332 R CB 1.444 31.712 30.300 -0.053 0.000 1.143 332 R HN -0.015 nan 8.270 nan 0.000 0.452 333 Y N 1.333 121.694 120.300 0.100 0.000 2.485 333 Y HA 0.385 4.977 4.550 0.069 0.000 0.345 333 Y C 0.552 176.540 175.900 0.148 0.000 0.998 333 Y CA -0.987 57.205 58.100 0.153 0.000 1.059 333 Y CB 1.458 39.980 38.460 0.104 0.000 1.234 333 Y HN 0.365 nan 8.280 nan 0.000 0.461 334 I N 4.457 125.228 120.570 0.335 0.000 2.662 334 I HA 0.056 4.270 4.170 0.074 0.000 0.285 334 I C -0.185 176.141 176.117 0.348 0.000 1.161 334 I CA 0.496 61.922 61.300 0.210 0.000 1.415 334 I CB -0.028 37.971 38.000 -0.002 0.000 1.385 334 I HN 0.590 nan 8.210 nan 0.000 0.552 335 R N 4.641 125.303 120.500 0.271 0.000 2.739 335 R HA 0.552 4.936 4.340 0.074 0.000 0.271 335 R C -1.143 175.322 176.300 0.275 0.000 1.010 335 R CA -1.053 55.219 56.100 0.288 0.000 0.897 335 R CB 0.753 31.126 30.300 0.123 0.000 1.236 335 R HN 0.599 nan 8.270 nan 0.000 0.466 336 H N -0.754 118.472 119.070 0.261 0.000 2.479 336 H HA 0.663 5.262 4.556 0.071 0.000 0.335 336 H C -1.309 174.121 175.328 0.170 0.000 1.142 336 H CA -0.797 55.361 56.048 0.183 0.000 1.234 336 H CB 1.701 31.578 29.762 0.193 0.000 1.503 336 H HN 0.698 nan 8.280 nan 0.000 0.510 337 W N 3.851 125.153 121.300 0.003 0.000 3.259 337 W HA 0.198 4.900 4.660 0.071 0.000 0.331 337 W C -1.082 175.400 176.519 -0.062 0.000 1.144 337 W CA -0.676 56.616 57.345 -0.088 0.000 1.227 337 W CB 1.576 30.982 29.460 -0.091 0.000 1.371 337 W HN 0.903 nan 8.180 nan 0.000 0.491 338 D N 5.806 125.724 120.400 -0.804 0.000 2.702 338 D HA -0.293 4.391 4.640 0.074 0.000 0.233 338 D C 0.515 176.822 176.300 0.012 0.000 1.164 338 D CA 2.077 55.832 54.000 -0.408 0.000 0.638 338 D CB -1.507 39.224 40.800 -0.115 0.000 1.041 338 D HN 0.500 nan 8.370 nan 0.000 0.422 339 F N -3.712 116.278 119.950 0.068 0.000 2.935 339 F HA -0.330 4.240 4.527 0.071 0.000 0.317 339 F C 1.225 177.181 175.800 0.260 0.000 0.699 339 F CA 0.928 59.027 58.000 0.165 0.000 1.127 339 F CB -1.466 37.630 39.000 0.160 0.000 1.491 339 F HN 0.106 nan 8.300 nan 0.000 0.337 340 R N 1.628 122.198 120.500 0.117 0.000 2.297 340 R HA 0.760 5.144 4.340 0.074 0.000 0.308 340 R C -0.188 176.071 176.300 -0.068 0.000 1.029 340 R CA 0.238 56.148 56.100 -0.317 0.000 0.929 340 R CB 0.961 30.906 30.300 -0.592 0.000 1.046 340 R HN 0.183 nan 8.270 nan 0.000 0.461 341 A N 5.121 127.878 122.820 -0.104 0.000 2.354 341 A HA 0.662 5.026 4.320 0.074 0.000 0.269 341 A C -0.417 177.152 177.584 -0.025 0.000 1.109 341 A CA -0.396 51.647 52.037 0.010 0.000 0.800 341 A CB 0.283 19.273 19.000 -0.016 0.000 1.045 341 A HN 0.927 nan 8.150 nan 0.000 0.489 342 R N 0.990 121.508 120.500 0.031 0.000 2.747 342 R HA 0.675 5.059 4.340 0.074 0.000 0.272 342 R C -1.330 174.999 176.300 0.048 0.000 1.032 342 R CA -0.790 55.324 56.100 0.024 0.000 0.896 342 R CB 0.821 31.124 30.300 0.005 0.000 1.253 342 R HN 0.869 nan 8.270 nan 0.000 0.461 343 I N -1.669 118.913 120.570 0.019 0.000 2.412 343 I HA 0.680 4.894 4.170 0.074 0.000 0.296 343 I C -0.835 175.260 176.117 -0.037 0.000 0.987 343 I CA -0.533 60.772 61.300 0.008 0.000 1.180 343 I CB 1.944 39.912 38.000 -0.054 0.000 1.340 343 I HN 0.807 nan 8.210 nan 0.000 0.455 344 E N 4.142 124.350 120.200 0.014 0.000 2.352 344 E HA 0.719 5.113 4.350 0.074 0.000 0.280 344 E C -1.447 175.188 176.600 0.059 0.000 0.930 344 E CA -0.877 55.517 56.400 -0.009 0.000 0.765 344 E CB 2.296 31.976 29.700 -0.033 0.000 1.219 344 E HN 0.938 nan 8.360 nan 0.000 0.434 345 A N 3.037 125.877 122.820 0.032 0.000 2.286 345 A HA 0.489 4.853 4.320 0.074 0.000 0.286 345 A C -0.260 177.356 177.584 0.053 0.000 1.097 345 A CA -0.291 51.797 52.037 0.085 0.000 0.821 345 A CB 0.285 19.318 19.000 0.055 0.000 1.076 345 A HN 0.834 nan 8.150 nan 0.000 0.490 346 N N -0.602 118.145 118.700 0.079 0.000 2.708 346 N HA -0.124 4.660 4.740 0.074 0.000 0.255 346 N C -0.488 175.001 175.510 -0.034 0.000 1.046 346 N CA 0.921 53.980 53.050 0.016 0.000 0.715 346 N CB -1.691 36.797 38.487 0.001 0.000 0.895 346 N HN 0.482 nan 8.380 nan 0.000 0.545 347 V N 0.559 120.445 119.914 -0.047 0.000 2.446 347 V HA 0.017 4.182 4.120 0.074 0.000 0.276 347 V C 1.831 177.858 176.094 -0.113 0.000 1.030 347 V CA 0.440 62.688 62.300 -0.088 0.000 1.033 347 V CB 0.988 32.751 31.823 -0.100 0.000 0.993 347 V HN 0.439 nan 8.190 nan 0.000 0.477 348 T N 3.459 117.950 114.554 -0.105 0.000 2.809 348 T HA -0.086 4.308 4.350 0.074 0.000 0.260 348 T C 1.177 175.818 174.700 -0.099 0.000 1.039 348 T CA 0.881 62.921 62.100 -0.100 0.000 1.141 348 T CB -0.210 68.607 68.868 -0.085 0.000 0.869 348 T HN 0.559 nan 8.240 nan 0.000 0.437 349 N N 2.089 120.744 118.700 -0.074 0.000 2.895 349 N HA 0.158 4.942 4.740 0.074 0.000 0.277 349 N C 0.864 176.299 175.510 -0.124 0.000 1.185 349 N CA -0.234 52.775 53.050 -0.068 0.000 1.106 349 N CB 0.079 38.573 38.487 0.012 0.000 1.422 349 N HN 0.065 nan 8.380 nan 0.000 0.521 350 L N 2.825 123.953 121.223 -0.158 0.000 2.021 350 L HA -0.227 4.157 4.340 0.074 0.000 0.215 350 L C 1.900 178.625 176.870 -0.241 0.000 1.074 350 L CA 2.148 56.854 54.840 -0.224 0.000 0.760 350 L CB -0.689 41.227 42.059 -0.239 0.000 0.889 350 L HN 0.493 nan 8.230 nan 0.000 0.433 351 A N -1.367 121.335 122.820 -0.197 0.000 2.067 351 A HA -0.170 4.195 4.320 0.074 0.000 0.219 351 A C 1.806 179.240 177.584 -0.250 0.000 1.158 351 A CA 1.407 53.320 52.037 -0.206 0.000 0.661 351 A CB -0.761 18.148 19.000 -0.152 0.000 0.801 351 A HN 0.565 nan 8.150 nan 0.000 0.452 352 D N 0.162 120.396 120.400 -0.276 0.000 2.351 352 D HA -0.082 4.602 4.640 0.074 0.000 0.216 352 D C 1.486 177.598 176.300 -0.313 0.000 0.968 352 D CA 1.480 55.182 54.000 -0.497 0.000 0.899 352 D CB -0.047 40.486 40.800 -0.446 0.000 0.907 352 D HN 0.606 nan 8.370 nan 0.000 0.514 353 S N -1.376 114.178 115.700 -0.243 0.000 2.846 353 S HA 0.228 4.742 4.470 0.074 0.000 0.249 353 S C 0.314 174.824 174.600 -0.150 0.000 1.028 353 S CA -0.660 57.501 58.200 -0.065 0.000 1.043 353 S CB 0.591 63.755 63.200 -0.059 0.000 0.990 353 S HN -0.034 nan 8.310 nan 0.000 0.564 354 Q N 0.510 120.054 119.800 -0.426 0.000 2.312 354 Q HA 0.702 5.086 4.340 0.074 0.000 0.263 354 Q C -1.753 173.874 176.000 -0.623 0.000 0.995 354 Q CA -0.494 55.101 55.803 -0.346 0.000 0.853 354 Q CB 1.754 30.329 28.738 -0.270 0.000 1.300 354 Q HN 0.473 nan 8.270 nan 0.000 0.448 355 F N 0.752 120.733 119.950 0.052 0.000 2.581 355 F HA 0.434 5.006 4.527 0.076 0.000 0.311 355 F C -0.455 175.411 175.800 0.109 0.000 1.113 355 F CA -1.061 57.009 58.000 0.116 0.000 0.935 355 F CB 1.679 40.807 39.000 0.213 0.000 1.232 355 F HN 0.407 nan 8.300 nan 0.000 0.445 356 R N 1.213 121.866 120.500 0.255 0.000 2.474 356 R HA 0.794 5.178 4.340 0.074 0.000 0.295 356 R C -1.543 174.920 176.300 0.272 0.000 0.980 356 R CA -0.842 55.387 56.100 0.216 0.000 0.934 356 R CB 1.287 31.672 30.300 0.141 0.000 1.101 356 R HN 0.388 nan 8.270 nan 0.000 0.469 357 V N 4.086 124.166 119.914 0.276 0.000 2.470 357 V HA 0.215 4.380 4.120 0.074 0.000 0.276 357 V C 0.654 176.882 176.094 0.224 0.000 1.040 357 V CA -0.382 62.087 62.300 0.282 0.000 1.008 357 V CB 0.489 32.499 31.823 0.311 0.000 0.990 357 V HN 0.681 nan 8.190 nan 0.000 0.477 358 V N 1.704 121.756 119.914 0.230 0.000 3.074 358 V HA 0.622 4.786 4.120 0.074 0.000 0.314 358 V C 0.178 176.373 176.094 0.169 0.000 1.117 358 V CA -0.813 61.606 62.300 0.198 0.000 1.014 358 V CB 1.702 33.668 31.823 0.238 0.000 1.057 358 V HN 0.669 nan 8.190 nan 0.000 0.438 359 T N 2.758 117.389 114.554 0.129 0.000 2.849 359 T HA 0.271 4.666 4.350 0.074 0.000 0.289 359 T C 0.782 175.525 174.700 0.072 0.000 1.010 359 T CA 1.074 63.228 62.100 0.090 0.000 1.161 359 T CB -0.094 68.813 68.868 0.065 0.000 0.989 359 T HN 1.412 nan 8.240 nan 0.000 0.523 360 G N 2.849 111.674 108.800 0.043 0.000 2.414 360 G HA2 0.174 4.178 3.960 0.074 0.000 0.236 360 G HA3 0.174 4.178 3.960 0.074 0.000 0.236 360 G C 1.154 176.008 174.900 -0.077 0.000 1.293 360 G CA -0.644 44.449 45.100 -0.012 0.000 0.869 360 G HN 0.813 nan 8.290 nan 0.000 0.556 361 L N 2.024 123.172 121.223 -0.126 0.000 2.056 361 L HA -0.120 4.264 4.340 0.074 0.000 0.207 361 L C 3.128 179.889 176.870 -0.181 0.000 1.078 361 L CA 1.588 56.337 54.840 -0.152 0.000 0.749 361 L CB -0.330 41.611 42.059 -0.196 0.000 0.901 361 L HN 0.642 nan 8.230 nan 0.000 0.433 362 A N -0.464 122.180 122.820 -0.294 0.000 2.119 362 A HA 0.317 4.681 4.320 0.074 0.000 0.216 362 A C 1.249 178.584 177.584 -0.414 0.000 1.152 362 A CA 0.889 52.676 52.037 -0.418 0.000 0.708 362 A CB -0.510 18.021 19.000 -0.783 0.000 0.805 362 A HN 0.518 nan 8.150 nan 0.000 0.460 363 G N -2.495 106.112 108.800 -0.322 0.000 2.710 363 G HA2 0.207 4.212 3.960 0.074 0.000 0.668 363 G HA3 0.207 4.212 3.960 0.074 0.000 0.668 363 G C 0.273 175.067 174.900 -0.175 0.000 1.320 363 G CA -0.160 44.827 45.100 -0.188 0.000 0.860 363 G HN 1.445 nan 8.290 nan 0.000 0.538 364 S N -1.424 114.239 115.700 -0.062 0.000 3.787 364 S HA 0.202 4.716 4.470 0.074 0.000 0.321 364 S C 2.558 177.165 174.600 0.012 0.000 1.119 364 S CA 1.990 60.188 58.200 -0.002 0.000 0.918 364 S CB -1.387 61.846 63.200 0.055 0.000 0.913 364 S HN 2.973 nan 8.310 nan 0.000 0.506 365 G N -0.057 108.745 108.800 0.003 0.000 2.148 365 G HA2 -0.334 3.670 3.960 0.074 0.000 0.254 365 G HA3 -0.334 3.670 3.960 0.074 0.000 0.254 365 G C 0.326 175.252 174.900 0.044 0.000 0.981 365 G CA 1.081 46.199 45.100 0.030 0.000 0.670 365 G HN 1.750 nan 8.290 nan 0.000 0.528 366 T N -1.145 113.416 114.554 0.012 0.000 2.689 366 T HA 0.639 5.033 4.350 0.074 0.000 0.308 366 T C 0.491 175.235 174.700 0.073 0.000 1.021 366 T CA 0.434 62.557 62.100 0.038 0.000 0.973 366 T CB 1.432 70.259 68.868 -0.068 0.000 1.113 366 T HN 1.606 nan 8.240 nan 0.000 0.522 367 I N -2.911 117.743 120.570 0.141 0.000 2.865 367 I HA 0.802 5.016 4.170 0.074 0.000 0.302 367 I C -0.640 175.609 176.117 0.220 0.000 1.140 367 I CA -0.938 60.471 61.300 0.182 0.000 1.021 367 I CB 2.334 40.475 38.000 0.235 0.000 1.233 367 I HN 0.624 nan 8.210 nan 0.000 0.427 368 S N 3.767 119.595 115.700 0.213 0.000 2.638 368 S HA 0.788 5.302 4.470 0.074 0.000 0.302 368 S C -0.844 173.944 174.600 0.313 0.000 1.096 368 S CA -0.742 57.618 58.200 0.267 0.000 0.953 368 S CB 1.677 64.988 63.200 0.185 0.000 1.107 368 S HN 0.576 nan 8.310 nan 0.000 0.503 369 L N 1.895 123.328 121.223 0.350 0.000 2.388 369 L HA 0.469 4.853 4.340 0.074 0.000 0.267 369 L C -0.132 176.970 176.870 0.387 0.000 0.995 369 L CA -0.284 54.720 54.840 0.274 0.000 0.864 369 L CB 1.339 43.364 42.059 -0.056 0.000 1.216 369 L HN 0.619 nan 8.230 nan 0.000 0.430 370 E N 1.919 122.290 120.200 0.284 0.000 2.259 370 E HA 0.160 4.554 4.350 0.074 0.000 0.281 370 E C -0.137 176.557 176.600 0.157 0.000 1.027 370 E CA -0.226 56.138 56.400 -0.061 0.000 0.838 370 E CB 1.528 31.093 29.700 -0.225 0.000 1.066 370 E HN 0.479 nan 8.360 nan 0.000 0.401 371 S N 2.828 118.602 115.700 0.123 0.000 2.552 371 S HA 0.075 4.589 4.470 0.074 0.000 0.289 371 S C 0.909 175.460 174.600 -0.081 0.000 1.304 371 S CA 0.364 58.564 58.200 0.000 0.000 1.063 371 S CB 1.024 64.264 63.200 0.066 0.000 0.848 371 S HN 0.610 nan 8.310 nan 0.000 0.499 372 A N 4.560 127.266 122.820 -0.190 0.000 1.970 372 A HA -0.029 4.336 4.320 0.074 0.000 0.216 372 A C 1.817 179.339 177.584 -0.104 0.000 1.170 372 A CA 1.229 53.192 52.037 -0.123 0.000 0.645 372 A CB -0.524 18.386 19.000 -0.150 0.000 0.816 372 A HN 0.946 nan 8.150 nan 0.000 0.447 373 N N -1.929 116.723 118.700 -0.079 0.000 2.392 373 N HA 0.016 4.800 4.740 0.074 0.000 0.177 373 N C -0.550 174.795 175.510 -0.275 0.000 1.066 373 N CA 0.401 53.370 53.050 -0.135 0.000 0.895 373 N CB -0.298 38.125 38.487 -0.107 0.000 0.988 373 N HN 0.422 nan 8.380 nan 0.000 0.457 374 Y N 0.935 121.133 120.300 -0.171 0.000 2.837 374 Y HA 0.505 5.098 4.550 0.072 0.000 0.356 374 Y C -2.377 173.449 175.900 -0.123 0.000 1.035 374 Y CA -2.667 55.262 58.100 -0.285 0.000 1.165 374 Y CB 1.190 39.225 38.460 -0.709 0.000 1.147 374 Y HN -0.081 nan 8.280 nan 0.000 0.628 375 P HA 0.038 nan 4.420 nan 0.000 0.266 375 P C 1.035 178.413 177.300 0.131 0.000 1.193 375 P CA 1.533 64.653 63.100 0.033 0.000 0.770 375 P CB 0.781 32.487 31.700 0.011 0.000 0.836 376 G N -0.046 108.758 108.800 0.008 0.000 2.189 376 G HA2 -0.271 3.733 3.960 0.074 0.000 0.267 376 G HA3 -0.271 3.733 3.960 0.074 0.000 0.267 376 G C -0.282 174.711 174.900 0.154 0.000 0.975 376 G CA -0.015 45.136 45.100 0.085 0.000 0.644 376 G HN 0.408 nan 8.290 nan 0.000 0.537 377 Y N -0.695 119.554 120.300 -0.087 0.000 2.376 377 Y HA 0.739 5.332 4.550 0.071 0.000 0.325 377 Y C 0.348 176.228 175.900 -0.033 0.000 1.199 377 Y CA -1.384 56.760 58.100 0.073 0.000 1.206 377 Y CB 1.083 39.574 38.460 0.051 0.000 1.229 377 Y HN 0.156 nan 8.280 nan 0.000 0.480 378 Y N 0.358 120.940 120.300 0.469 0.000 2.553 378 Y HA 0.451 5.040 4.550 0.066 0.000 0.347 378 Y C -0.748 175.311 175.900 0.265 0.000 1.019 378 Y CA -1.318 57.006 58.100 0.374 0.000 1.032 378 Y CB 1.341 40.025 38.460 0.372 0.000 1.284 378 Y HN 0.319 nan 8.280 nan 0.000 0.466 379 L N 3.984 125.395 121.223 0.314 0.000 2.477 379 L HA 0.309 4.693 4.340 0.074 0.000 0.272 379 L C -0.333 176.649 176.870 0.187 0.000 1.157 379 L CA 0.218 55.136 54.840 0.131 0.000 0.889 379 L CB -0.045 41.900 42.059 -0.189 0.000 1.158 379 L HN 0.669 nan 8.230 nan 0.000 0.473 380 R N 1.258 121.835 120.500 0.129 0.000 2.707 380 R HA 0.530 4.914 4.340 0.074 0.000 0.272 380 R C -1.057 175.302 176.300 0.098 0.000 1.011 380 R CA -1.082 55.004 56.100 -0.023 0.000 0.893 380 R CB 0.810 30.807 30.300 -0.506 0.000 1.233 380 R HN 0.545 nan 8.270 nan 0.000 0.464 381 H N -0.762 118.333 119.070 0.041 0.000 2.479 381 H HA 0.705 5.303 4.556 0.070 0.000 0.335 381 H C -0.926 174.393 175.328 -0.013 0.000 1.142 381 H CA -0.909 55.186 56.048 0.078 0.000 1.234 381 H CB 1.813 31.628 29.762 0.088 0.000 1.503 381 H HN 0.857 nan 8.280 nan 0.000 0.510 382 K N 2.511 122.990 120.400 0.132 0.000 2.535 382 K HA 0.252 4.616 4.320 0.074 0.000 0.250 382 K C -0.902 175.699 176.600 0.002 0.000 0.948 382 K CA -0.731 55.542 56.287 -0.023 0.000 0.796 382 K CB 0.851 33.289 32.500 -0.102 0.000 1.216 382 K HN 1.020 nan 8.250 nan 0.000 0.432 383 N N 3.440 122.020 118.700 -0.200 0.000 2.710 383 N HA -0.262 4.523 4.740 0.074 0.000 0.249 383 N C -0.984 174.402 175.510 -0.207 0.000 1.059 383 N CA 1.191 54.054 53.050 -0.310 0.000 0.720 383 N CB -1.036 37.409 38.487 -0.070 0.000 0.983 383 N HN 0.787 nan 8.380 nan 0.000 0.544 384 Y N -3.941 116.379 120.300 0.032 0.000 4.916 384 Y HA -0.311 4.281 4.550 0.071 0.000 0.247 384 Y C 0.375 176.308 175.900 0.056 0.000 0.962 384 Y CA 1.076 59.148 58.100 -0.046 0.000 1.933 384 Y CB -1.703 36.681 38.460 -0.128 0.000 1.451 384 Y HN 0.313 nan 8.280 nan 0.000 0.539 385 E N 0.718 121.059 120.200 0.236 0.000 2.231 385 E HA 0.600 4.994 4.350 0.074 0.000 0.277 385 E C -0.064 176.693 176.600 0.261 0.000 0.999 385 E CA -0.766 55.763 56.400 0.216 0.000 0.827 385 E CB 2.427 32.283 29.700 0.260 0.000 1.101 385 E HN -0.011 nan 8.360 nan 0.000 0.393 386 V N 2.916 122.882 119.914 0.087 0.000 2.394 386 V HA 0.341 4.506 4.120 0.074 0.000 0.282 386 V C -0.739 175.348 176.094 -0.012 0.000 1.031 386 V CA -0.540 61.835 62.300 0.126 0.000 0.881 386 V CB 0.386 32.251 31.823 0.070 0.000 0.982 386 V HN 0.575 nan 8.190 nan 0.000 0.451 387 W N 2.396 123.751 121.300 0.091 0.000 2.992 387 W HA 0.741 5.444 4.660 0.071 0.000 0.342 387 W C -0.818 175.780 176.519 0.131 0.000 1.176 387 W CA -0.808 56.608 57.345 0.118 0.000 1.118 387 W CB 1.630 31.151 29.460 0.100 0.000 1.457 387 W HN 0.219 nan 8.180 nan 0.000 0.573 388 V N 2.024 122.208 119.914 0.450 0.000 2.357 388 V HA 0.471 4.635 4.120 0.074 0.000 0.284 388 V C -0.408 175.905 176.094 0.364 0.000 1.018 388 V CA -0.807 61.708 62.300 0.358 0.000 0.841 388 V CB 0.949 32.881 31.823 0.181 0.000 0.991 388 V HN 0.509 nan 8.190 nan 0.000 0.437 389 E N 2.815 123.225 120.200 0.350 0.000 2.392 389 E HA 0.349 4.744 4.350 0.074 0.000 0.279 389 E C -1.205 175.336 176.600 -0.099 0.000 0.964 389 E CA -1.098 55.363 56.400 0.102 0.000 0.777 389 E CB 2.922 32.711 29.700 0.148 0.000 1.249 389 E HN 0.486 nan 8.360 nan 0.000 0.449 390 K N 1.863 121.770 120.400 -0.823 0.000 2.416 390 K HA 0.047 4.411 4.320 0.074 0.000 0.283 390 K C -0.001 176.082 176.600 -0.861 0.000 1.037 390 K CA -0.233 55.449 56.287 -1.009 0.000 0.995 390 K CB 0.333 32.207 32.500 -1.045 0.000 0.938 390 K HN 0.331 nan 8.250 nan 0.000 0.475 391 N N 3.477 121.648 118.700 -0.883 0.000 2.414 391 N HA -0.108 4.676 4.740 0.074 0.000 0.268 391 N C -0.209 174.813 175.510 -0.814 0.000 1.286 391 N CA 0.179 52.364 53.050 -1.443 0.000 0.896 391 N CB 0.631 38.777 38.487 -0.569 0.000 1.093 391 N HN 0.549 nan 8.380 nan 0.000 0.480 392 D N 2.295 122.220 120.400 -0.793 0.000 2.363 392 D HA 0.174 4.858 4.640 0.074 0.000 0.214 392 D C 1.201 177.347 176.300 -0.256 0.000 1.093 392 D CA 0.372 54.136 54.000 -0.393 0.000 0.837 392 D CB -0.312 40.314 40.800 -0.290 0.000 0.948 392 D HN 0.639 nan 8.370 nan 0.000 0.507 393 G N 0.495 109.137 108.800 -0.263 0.000 2.241 393 G HA2 -0.313 3.691 3.960 0.074 0.000 0.244 393 G HA3 -0.313 3.691 3.960 0.074 0.000 0.244 393 G C 0.533 175.380 174.900 -0.088 0.000 0.998 393 G CA 0.430 45.443 45.100 -0.144 0.000 0.621 393 G HN 0.876 nan 8.290 nan 0.000 0.519 394 S N 0.085 115.740 115.700 -0.076 0.000 2.589 394 S HA 0.587 5.102 4.470 0.074 0.000 0.265 394 S C 1.419 176.021 174.600 0.003 0.000 1.342 394 S CA 0.953 59.136 58.200 -0.028 0.000 1.005 394 S CB 1.669 64.858 63.200 -0.018 0.000 0.909 394 S HN 0.613 nan 8.310 nan 0.000 0.555 395 S N 1.257 116.955 115.700 -0.003 0.000 2.387 395 S HA 0.014 4.528 4.470 0.074 0.000 0.226 395 S C 2.261 176.864 174.600 0.006 0.000 1.026 395 S CA 0.857 59.057 58.200 -0.000 0.000 0.972 395 S CB -1.068 62.128 63.200 -0.005 0.000 0.814 395 S HN 0.881 nan 8.310 nan 0.000 0.477 396 A N 1.007 123.831 122.820 0.006 0.000 1.859 396 A HA -0.173 4.191 4.320 0.074 0.000 0.217 396 A C 1.894 179.461 177.584 -0.029 0.000 1.198 396 A CA 1.864 53.894 52.037 -0.013 0.000 0.629 396 A CB -1.110 17.881 19.000 -0.015 0.000 0.830 396 A HN 0.542 nan 8.150 nan 0.000 0.446 397 F N 0.466 120.338 119.950 -0.129 0.000 2.134 397 F HA -0.155 4.416 4.527 0.075 0.000 0.299 397 F C 2.161 177.853 175.800 -0.180 0.000 1.097 397 F CA 2.271 60.178 58.000 -0.156 0.000 1.264 397 F CB -0.262 38.650 39.000 -0.147 0.000 1.001 397 F HN 0.150 nan 8.300 nan 0.000 0.479 398 K N 0.455 120.920 120.400 0.108 0.000 2.089 398 K HA -0.225 4.140 4.320 0.074 0.000 0.210 398 K C 1.741 178.249 176.600 -0.154 0.000 1.048 398 K CA 1.984 58.254 56.287 -0.028 0.000 0.926 398 K CB -0.262 32.214 32.500 -0.039 0.000 0.714 398 K HN 0.252 nan 8.250 nan 0.000 0.448 399 N N 0.393 119.024 118.700 -0.115 0.000 2.333 399 N HA -0.075 4.709 4.740 0.074 0.000 0.178 399 N C 0.627 176.029 175.510 -0.181 0.000 1.018 399 N CA 1.017 54.038 53.050 -0.049 0.000 0.882 399 N CB -0.009 38.515 38.487 0.062 0.000 0.984 399 N HN 0.220 nan 8.380 nan 0.000 0.434 400 D N 0.382 120.553 120.400 -0.382 0.000 2.347 400 D HA 0.039 4.723 4.640 0.074 0.000 0.215 400 D C 0.732 176.653 176.300 -0.631 0.000 0.976 400 D CA 0.362 53.936 54.000 -0.709 0.000 0.884 400 D CB 0.176 40.463 40.800 -0.854 0.000 0.915 400 D HN 0.206 nan 8.370 nan 0.000 0.526 401 A N -0.050 122.437 122.820 -0.555 0.000 2.564 401 A HA 0.348 4.712 4.320 0.074 0.000 0.279 401 A C 0.303 177.725 177.584 -0.271 0.000 1.232 401 A CA -0.296 51.512 52.037 -0.383 0.000 0.950 401 A CB 0.450 19.147 19.000 -0.504 0.000 1.138 401 A HN -0.041 nan 8.150 nan 0.000 0.526 402 S N -0.429 114.978 115.700 -0.488 0.000 2.513 402 S HA 0.851 5.365 4.470 0.074 0.000 0.299 402 S C -1.101 173.195 174.600 -0.506 0.000 1.087 402 S CA -0.334 57.673 58.200 -0.323 0.000 1.012 402 S CB 1.178 64.180 63.200 -0.331 0.000 1.044 402 S HN 0.242 nan 8.310 nan 0.000 0.485 403 F N 0.329 120.335 119.950 0.092 0.000 2.601 403 F HA 0.474 5.039 4.527 0.062 0.000 0.309 403 F C 0.289 176.188 175.800 0.164 0.000 1.089 403 F CA -0.788 57.309 58.000 0.161 0.000 0.940 403 F CB 1.897 41.015 39.000 0.197 0.000 1.273 403 F HN 0.381 nan 8.300 nan 0.000 0.450 404 S N 1.795 117.689 115.700 0.325 0.000 2.489 404 S HA 0.296 4.810 4.470 0.074 0.000 0.277 404 S C -0.023 174.707 174.600 0.217 0.000 1.230 404 S CA -0.713 57.620 58.200 0.223 0.000 1.053 404 S CB 0.679 63.969 63.200 0.149 0.000 0.955 404 S HN 0.470 nan 8.310 nan 0.000 0.488 405 R N 3.551 124.156 120.500 0.174 0.000 2.343 405 R HA 0.120 4.505 4.340 0.074 0.000 0.326 405 R C -0.523 175.787 176.300 0.016 0.000 1.055 405 R CA -0.089 56.054 56.100 0.071 0.000 0.961 405 R CB 0.153 30.514 30.300 0.101 0.000 0.978 405 R HN 0.489 nan 8.270 nan 0.000 0.443 406 R N 2.168 122.642 120.500 -0.044 0.000 2.732 406 R HA 0.369 4.753 4.340 0.074 0.000 0.278 406 R C -0.424 175.834 176.300 -0.071 0.000 0.976 406 R CA -0.869 55.229 56.100 -0.002 0.000 0.963 406 R CB 1.523 31.886 30.300 0.106 0.000 1.150 406 R HN 0.671 nan 8.270 nan 0.000 0.478 407 A N 1.051 123.847 122.820 -0.039 0.000 2.561 407 A HA 0.321 4.685 4.320 0.074 0.000 0.234 407 A C 0.792 178.310 177.584 -0.110 0.000 1.055 407 A CA 0.565 52.568 52.037 -0.058 0.000 0.756 407 A CB -0.198 18.783 19.000 -0.032 0.000 0.986 407 A HN 0.729 nan 8.150 nan 0.000 0.505 408 G N 0.442 109.157 108.800 -0.142 0.000 2.391 408 G HA2 0.287 4.291 3.960 0.074 0.000 0.234 408 G HA3 0.287 4.291 3.960 0.074 0.000 0.234 408 G C 0.754 175.509 174.900 -0.241 0.000 1.284 408 G CA -0.348 44.620 45.100 -0.220 0.000 0.873 408 G HN 0.745 nan 8.290 nan 0.000 0.549 409 L N 1.692 122.722 121.223 -0.321 0.000 2.270 409 L HA 0.060 4.444 4.340 0.074 0.000 0.210 409 L C 2.758 179.418 176.870 -0.350 0.000 1.104 409 L CA 1.148 55.789 54.840 -0.331 0.000 0.804 409 L CB -0.116 41.690 42.059 -0.423 0.000 0.937 409 L HN 0.651 nan 8.230 nan 0.000 0.450 410 A N -1.553 120.968 122.820 -0.499 0.000 2.303 410 A HA 0.031 4.395 4.320 0.074 0.000 0.217 410 A C 0.176 177.437 177.584 -0.539 0.000 1.205 410 A CA 0.246 51.895 52.037 -0.647 0.000 0.875 410 A CB 0.150 18.451 19.000 -1.165 0.000 0.910 410 A HN 0.258 nan 8.150 nan 0.000 0.501 411 D N -1.084 119.106 120.400 -0.350 0.000 2.328 411 D HA 0.306 4.990 4.640 0.074 0.000 0.243 411 D C 0.557 176.827 176.300 -0.049 0.000 1.324 411 D CA 0.101 54.058 54.000 -0.072 0.000 0.966 411 D CB 0.675 41.593 40.800 0.196 0.000 1.324 411 D HN -0.048 nan 8.370 nan 0.000 0.549 412 S N 1.123 116.798 115.700 -0.042 0.000 2.382 412 S HA -0.107 4.407 4.470 0.074 0.000 0.228 412 S C 2.020 176.626 174.600 0.011 0.000 1.027 412 S CA 1.113 59.295 58.200 -0.030 0.000 0.991 412 S CB 0.025 63.208 63.200 -0.028 0.000 0.823 412 S HN 0.588 nan 8.310 nan 0.000 0.469 413 A N 1.954 124.799 122.820 0.042 0.000 1.841 413 A HA -0.108 4.256 4.320 0.074 0.000 0.214 413 A C 1.857 179.498 177.584 0.096 0.000 1.195 413 A CA 1.585 53.660 52.037 0.063 0.000 0.611 413 A CB -0.428 18.613 19.000 0.068 0.000 0.835 413 A HN 0.393 nan 8.150 nan 0.000 0.443 414 D N -1.478 119.018 120.400 0.160 0.000 2.454 414 D HA 0.170 4.854 4.640 0.074 0.000 0.214 414 D C 1.008 177.497 176.300 0.315 0.000 1.088 414 D CA 0.612 54.764 54.000 0.252 0.000 0.855 414 D CB 0.289 41.270 40.800 0.301 0.000 1.025 414 D HN 0.383 nan 8.370 nan 0.000 0.502 415 G N 1.013 109.899 108.800 0.144 0.000 2.562 415 G HA2 0.515 4.519 3.960 0.074 0.000 0.275 415 G HA3 0.515 4.519 3.960 0.074 0.000 0.275 415 G C -0.533 174.292 174.900 -0.125 0.000 1.196 415 G CA -0.328 44.659 45.100 -0.189 0.000 0.908 415 G HN 0.125 nan 8.290 nan 0.000 0.524 416 I N -0.379 120.079 120.570 -0.187 0.000 2.730 416 I HA 0.729 4.943 4.170 0.074 0.000 0.298 416 I C -0.486 175.426 176.117 -0.342 0.000 1.089 416 I CA -1.034 60.123 61.300 -0.238 0.000 1.041 416 I CB 2.153 40.035 38.000 -0.197 0.000 1.235 416 I HN 0.704 nan 8.210 nan 0.000 0.423 417 A N 5.750 128.292 122.820 -0.462 0.000 2.475 417 A HA 0.776 5.140 4.320 0.074 0.000 0.301 417 A C -1.869 175.465 177.584 -0.416 0.000 1.059 417 A CA -0.348 51.507 52.037 -0.303 0.000 0.710 417 A CB 1.088 20.015 19.000 -0.121 0.000 1.288 417 A HN 0.534 nan 8.150 nan 0.000 0.408 418 F N 1.097 121.148 119.950 0.169 0.000 2.366 418 F HA 0.399 4.992 4.527 0.110 0.000 0.366 418 F C 0.523 176.458 175.800 0.224 0.000 1.096 418 F CA -0.210 57.835 58.000 0.076 0.000 1.060 418 F CB 1.698 40.494 39.000 -0.340 0.000 1.282 418 F HN 0.672 nan 8.300 nan 0.000 0.450 419 E N 2.012 122.382 120.200 0.283 0.000 2.200 419 E HA 0.193 4.587 4.350 0.074 0.000 0.283 419 E C -0.003 176.703 176.600 0.177 0.000 1.015 419 E CA -0.367 55.984 56.400 -0.082 0.000 0.819 419 E CB 1.124 30.631 29.700 -0.321 0.000 1.081 419 E HN 0.537 nan 8.360 nan 0.000 0.397 420 S N 3.593 119.372 115.700 0.131 0.000 2.558 420 S HA -0.151 4.363 4.470 0.074 0.000 0.291 420 S C 0.630 175.252 174.600 0.036 0.000 1.306 420 S CA 0.097 58.344 58.200 0.079 0.000 1.056 420 S CB 0.307 63.539 63.200 0.052 0.000 0.836 420 S HN 0.639 nan 8.310 nan 0.000 0.504 421 Y N 5.104 125.326 120.300 -0.130 0.000 2.314 421 Y HA 0.048 4.639 4.550 0.069 0.000 0.294 421 Y C 1.848 177.695 175.900 -0.089 0.000 1.119 421 Y CA 1.868 59.909 58.100 -0.098 0.000 1.179 421 Y CB -0.188 38.196 38.460 -0.127 0.000 1.025 421 Y HN 0.842 nan 8.280 nan 0.000 0.541 422 N N -1.566 117.054 118.700 -0.134 0.000 2.299 422 N HA -0.049 4.735 4.740 0.074 0.000 0.187 422 N C -0.976 174.256 175.510 -0.463 0.000 1.099 422 N CA 0.350 53.210 53.050 -0.315 0.000 0.867 422 N CB -0.607 37.815 38.487 -0.109 0.000 0.974 422 N HN 0.358 nan 8.380 nan 0.000 0.477 423 Y N 1.421 121.669 120.300 -0.087 0.000 2.562 423 Y HA 0.462 5.054 4.550 0.069 0.000 0.363 423 Y C -2.345 173.473 175.900 -0.136 0.000 0.991 423 Y CA -2.578 55.472 58.100 -0.083 0.000 1.121 423 Y CB 0.950 39.392 38.460 -0.030 0.000 1.159 423 Y HN -0.043 nan 8.280 nan 0.000 0.651 424 P HA 0.024 nan 4.420 nan 0.000 0.266 424 P C 1.109 178.345 177.300 -0.107 0.000 1.193 424 P CA 1.582 64.606 63.100 -0.126 0.000 0.770 424 P CB 1.139 32.758 31.700 -0.135 0.000 0.836 425 G N 1.761 110.454 108.800 -0.178 0.000 2.212 425 G HA2 -0.278 3.726 3.960 0.074 0.000 0.266 425 G HA3 -0.278 3.726 3.960 0.074 0.000 0.266 425 G C 0.303 175.150 174.900 -0.088 0.000 0.978 425 G CA -0.055 44.982 45.100 -0.105 0.000 0.632 425 G HN 0.620 nan 8.290 nan 0.000 0.537 426 R N -0.413 120.004 120.500 -0.139 0.000 2.368 426 R HA 0.628 5.012 4.340 0.074 0.000 0.302 426 R C -0.873 175.338 176.300 -0.148 0.000 1.002 426 R CA -0.442 55.613 56.100 -0.074 0.000 0.929 426 R CB 0.781 31.039 30.300 -0.071 0.000 1.073 426 R HN 0.255 nan 8.270 nan 0.000 0.464 427 Y N 1.157 121.488 120.300 0.051 0.000 2.524 427 Y HA 0.262 4.845 4.550 0.055 0.000 0.344 427 Y C -0.039 175.932 175.900 0.119 0.000 1.012 427 Y CA -1.116 57.048 58.100 0.108 0.000 1.068 427 Y CB 1.365 39.865 38.460 0.067 0.000 1.249 427 Y HN 0.387 nan 8.280 nan 0.000 0.468 428 L N 4.209 125.632 121.223 0.333 0.000 2.513 428 L HA 0.341 4.726 4.340 0.074 0.000 0.272 428 L C -0.466 176.601 176.870 0.329 0.000 1.187 428 L CA 0.224 55.196 54.840 0.220 0.000 0.895 428 L CB -0.246 41.828 42.059 0.025 0.000 1.147 428 L HN 0.813 nan 8.230 nan 0.000 0.483 429 R N 1.747 122.405 120.500 0.263 0.000 2.663 429 R HA 0.518 4.902 4.340 0.074 0.000 0.267 429 R C -1.460 174.976 176.300 0.227 0.000 1.038 429 R CA -0.788 55.454 56.100 0.236 0.000 0.886 429 R CB 0.421 30.756 30.300 0.057 0.000 1.249 429 R HN 0.734 nan 8.270 nan 0.000 0.463 430 H N -0.472 118.745 119.070 0.245 0.000 2.472 430 H HA 0.686 5.284 4.556 0.070 0.000 0.335 430 H C -1.297 174.150 175.328 0.198 0.000 1.136 430 H CA -0.948 55.210 56.048 0.183 0.000 1.264 430 H CB 1.410 31.261 29.762 0.148 0.000 1.486 430 H HN 0.699 nan 8.280 nan 0.000 0.517 431 Y N 1.306 121.664 120.300 0.097 0.000 2.358 431 Y HA 0.229 4.822 4.550 0.072 0.000 0.324 431 Y C -0.273 175.654 175.900 0.045 0.000 1.123 431 Y CA -1.024 57.098 58.100 0.036 0.000 1.067 431 Y CB 1.412 39.870 38.460 -0.003 0.000 1.230 431 Y HN 1.091 nan 8.280 nan 0.000 0.429 432 E N 4.107 123.969 120.200 -0.563 0.000 2.637 432 E HA -0.296 4.098 4.350 0.074 0.000 0.265 432 E C 0.359 176.853 176.600 -0.177 0.000 1.073 432 E CA 1.350 57.507 56.400 -0.404 0.000 0.778 432 E CB -1.129 28.339 29.700 -0.387 0.000 1.362 432 E HN 0.851 nan 8.360 nan 0.000 0.413 433 N N -2.489 116.142 118.700 -0.116 0.000 2.967 433 N HA -0.228 4.556 4.740 0.074 0.000 0.218 433 N C -0.327 175.176 175.510 -0.011 0.000 0.870 433 N CA 1.701 54.697 53.050 -0.091 0.000 1.030 433 N CB -0.897 37.508 38.487 -0.137 0.000 1.027 433 N HN 0.371 nan 8.380 nan 0.000 0.603 434 L N 1.435 122.669 121.223 0.018 0.000 2.343 434 L HA 0.474 4.859 4.340 0.074 0.000 0.275 434 L C 0.769 177.689 176.870 0.083 0.000 1.056 434 L CA -0.509 54.343 54.840 0.020 0.000 0.804 434 L CB 1.205 43.259 42.059 -0.008 0.000 1.203 434 L HN -0.033 nan 8.230 nan 0.000 0.440 435 L N 3.706 124.958 121.223 0.048 0.000 2.350 435 L HA 0.525 4.909 4.340 0.074 0.000 0.275 435 L C -0.091 176.820 176.870 0.067 0.000 1.099 435 L CA -0.505 54.383 54.840 0.080 0.000 0.808 435 L CB 0.660 42.728 42.059 0.016 0.000 1.149 435 L HN 0.619 nan 8.230 nan 0.000 0.442 436 R N 3.474 124.037 120.500 0.105 0.000 2.817 436 R HA 0.598 4.982 4.340 0.074 0.000 0.268 436 R C -1.009 175.355 176.300 0.108 0.000 1.027 436 R CA -0.925 55.239 56.100 0.107 0.000 0.928 436 R CB 2.073 32.433 30.300 0.099 0.000 1.228 436 R HN 0.614 nan 8.270 nan 0.000 0.469 437 I N -1.537 119.089 120.570 0.092 0.000 2.382 437 I HA 0.520 4.734 4.170 0.074 0.000 0.286 437 I C -0.671 175.426 176.117 -0.034 0.000 1.002 437 I CA -0.420 60.908 61.300 0.047 0.000 1.135 437 I CB 1.723 39.714 38.000 -0.014 0.000 1.288 437 I HN 0.362 nan 8.210 nan 0.000 0.448 438 Q N 6.581 126.372 119.800 -0.015 0.000 2.416 438 Q HA 0.568 4.953 4.340 0.074 0.000 0.281 438 Q C -2.723 173.264 176.000 -0.021 0.000 1.067 438 Q CA -1.999 53.752 55.803 -0.087 0.000 0.809 438 Q CB 3.233 31.916 28.738 -0.093 0.000 1.418 438 Q HN 0.500 nan 8.270 nan 0.000 0.411 439 P HA 0.038 nan 4.420 nan 0.000 0.271 439 P C -0.911 176.396 177.300 0.012 0.000 1.218 439 P CA -0.074 63.031 63.100 0.008 0.000 0.780 439 P CB 0.801 32.475 31.700 -0.043 0.000 0.901 440 V N 2.701 122.649 119.914 0.057 0.000 2.347 440 V HA 0.206 4.370 4.120 0.074 0.000 0.280 440 V C 1.025 177.083 176.094 -0.060 0.000 1.021 440 V CA 0.565 62.842 62.300 -0.038 0.000 0.847 440 V CB 0.902 32.635 31.823 -0.150 0.000 0.990 440 V HN 0.730 nan 8.190 nan 0.000 0.444 441 S N 3.075 118.731 115.700 -0.074 0.000 3.334 441 S HA 0.137 4.651 4.470 0.074 0.000 0.224 441 S C 1.024 175.581 174.600 -0.071 0.000 0.959 441 S CA 0.678 58.840 58.200 -0.064 0.000 0.815 441 S CB 0.446 63.613 63.200 -0.054 0.000 0.861 441 S HN 0.889 nan 8.310 nan 0.000 0.596 442 T N 0.868 115.381 114.554 -0.068 0.000 2.856 442 T HA 0.532 4.926 4.350 0.074 0.000 0.306 442 T C 1.283 175.935 174.700 -0.079 0.000 1.062 442 T CA 0.193 62.256 62.100 -0.062 0.000 1.083 442 T CB 1.005 69.845 68.868 -0.046 0.000 0.984 442 T HN 0.360 nan 8.240 nan 0.000 0.542 443 A N 1.549 124.327 122.820 -0.070 0.000 1.986 443 A HA -0.052 4.312 4.320 0.074 0.000 0.220 443 A C 2.131 179.662 177.584 -0.089 0.000 1.171 443 A CA 1.541 53.528 52.037 -0.084 0.000 0.640 443 A CB -0.921 18.043 19.000 -0.061 0.000 0.811 443 A HN 0.790 nan 8.150 nan 0.000 0.451 444 L N -0.222 120.966 121.223 -0.058 0.000 2.156 444 L HA -0.089 4.295 4.340 0.074 0.000 0.208 444 L C 1.405 178.233 176.870 -0.072 0.000 1.095 444 L CA 2.082 56.898 54.840 -0.039 0.000 0.770 444 L CB -0.597 41.462 42.059 -0.000 0.000 0.914 444 L HN 0.312 nan 8.230 nan 0.000 0.439 445 D N -0.681 119.663 120.400 -0.094 0.000 2.149 445 D HA -0.110 4.574 4.640 0.074 0.000 0.201 445 D C 2.253 178.442 176.300 -0.185 0.000 0.972 445 D CA 0.878 54.803 54.000 -0.125 0.000 0.835 445 D CB -0.052 40.682 40.800 -0.110 0.000 0.966 445 D HN 0.319 nan 8.370 nan 0.000 0.476 446 R N 0.345 120.723 120.500 -0.204 0.000 2.189 446 R HA -0.031 4.353 4.340 0.074 0.000 0.223 446 R C 2.139 178.237 176.300 -0.338 0.000 1.092 446 R CA 0.765 56.694 56.100 -0.284 0.000 0.989 446 R CB -0.008 30.132 30.300 -0.268 0.000 0.876 446 R HN 0.372 nan 8.270 nan 0.000 0.457 447 Q N 0.017 119.656 119.800 -0.268 0.000 2.163 447 Q HA -0.078 4.306 4.340 0.074 0.000 0.198 447 Q C 1.124 177.011 176.000 -0.189 0.000 0.954 447 Q CA 0.777 56.434 55.803 -0.242 0.000 0.851 447 Q CB 0.183 28.904 28.738 -0.028 0.000 0.928 447 Q HN 0.237 nan 8.270 nan 0.000 0.459 448 D N 0.774 121.036 120.400 -0.229 0.000 2.263 448 D HA -0.091 4.593 4.640 0.074 0.000 0.208 448 D C 0.888 176.946 176.300 -0.403 0.000 0.971 448 D CA 0.962 54.677 54.000 -0.475 0.000 0.867 448 D CB 0.129 40.651 40.800 -0.464 0.000 0.929 448 D HN 0.229 nan 8.370 nan 0.000 0.492 449 A N -0.420 122.209 122.820 -0.318 0.000 2.503 449 A HA 0.264 4.628 4.320 0.074 0.000 0.263 449 A C 0.493 177.893 177.584 -0.307 0.000 1.258 449 A CA -0.181 51.747 52.037 -0.183 0.000 0.936 449 A CB 0.391 19.310 19.000 -0.135 0.000 1.070 449 A HN -0.019 nan 8.150 nan 0.000 0.522 450 T N 0.110 114.310 114.554 -0.589 0.000 2.855 450 T HA 0.711 5.106 4.350 0.074 0.000 0.281 450 T C -1.003 173.239 174.700 -0.764 0.000 1.007 450 T CA 0.036 61.816 62.100 -0.533 0.000 1.009 450 T CB 0.901 69.452 68.868 -0.529 0.000 0.983 450 T HN 0.166 nan 8.240 nan 0.000 0.455 451 F N 0.660 120.498 119.950 -0.186 0.000 2.643 451 F HA 0.603 5.166 4.527 0.059 0.000 0.314 451 F C -1.154 174.495 175.800 -0.251 0.000 1.096 451 F CA -1.210 56.750 58.000 -0.066 0.000 0.953 451 F CB 1.680 40.764 39.000 0.141 0.000 1.345 451 F HN 0.436 nan 8.300 nan 0.000 0.468 452 Y N 0.767 121.347 120.300 0.468 0.000 2.409 452 Y HA 0.685 5.283 4.550 0.080 0.000 0.343 452 Y C -0.061 176.103 175.900 0.440 0.000 0.973 452 Y CA -1.395 56.923 58.100 0.363 0.000 1.064 452 Y CB 1.841 40.434 38.460 0.220 0.000 1.207 452 Y HN 0.666 nan 8.280 nan 0.000 0.452 453 A N 2.569 125.707 122.820 0.531 0.000 2.289 453 A HA 0.535 4.899 4.320 0.074 0.000 0.298 453 A C -0.107 177.594 177.584 0.196 0.000 1.208 453 A CA -0.542 51.648 52.037 0.255 0.000 0.845 453 A CB 0.095 19.255 19.000 0.268 0.000 1.125 453 A HN 0.797 nan 8.150 nan 0.000 0.517 454 E N 0.872 121.148 120.200 0.126 0.000 2.273 454 E HA -0.141 4.254 4.350 0.074 0.000 0.177 454 E C -0.193 176.505 176.600 0.164 0.000 1.511 454 E CA 0.946 57.437 56.400 0.151 0.000 0.675 454 E CB -0.877 28.874 29.700 0.085 0.000 1.094 454 E HN 0.625 nan 8.360 nan 0.000 0.348 455 K N 0.000 120.519 120.400 0.198 0.000 2.780 455 K HA 0.000 4.364 4.320 0.074 0.000 0.191 455 K CA 0.000 56.355 56.287 0.113 0.000 0.838 455 K CB 0.000 32.513 32.500 0.022 0.000 1.064 455 K HN 0.000 nan 8.250 nan 0.000 0.543