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 1dc6_1_B DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYAX GQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.680 174.700 -0.034 0.000 1.109 0 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 0 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 1 I N 5.231 125.776 120.570 -0.042 0.000 2.416 1 I HA 0.371 4.541 4.170 0.001 0.000 0.288 1 I C 0.650 176.735 176.117 -0.053 0.000 1.051 1 I CA -0.624 60.645 61.300 -0.052 0.000 1.375 1 I CB 0.720 38.681 38.000 -0.064 0.000 1.407 1 I HN 0.284 nan 8.210 nan 0.000 0.516 2 K N 6.676 127.046 120.400 -0.050 0.000 2.211 2 K HA 0.525 4.846 4.320 0.001 0.000 0.275 2 K C -0.550 176.007 176.600 -0.071 0.000 1.024 2 K CA -0.494 55.766 56.287 -0.044 0.000 0.887 2 K CB 2.395 34.882 32.500 -0.022 0.000 1.084 2 K HN 0.513 nan 8.250 nan 0.000 0.463 3 V N -0.117 119.751 119.914 -0.077 0.000 2.823 3 V HA 0.862 4.982 4.120 0.001 0.000 0.312 3 V C -0.411 175.609 176.094 -0.122 0.000 1.072 3 V CA -0.493 61.729 62.300 -0.130 0.000 0.937 3 V CB 2.044 33.795 31.823 -0.120 0.000 1.013 3 V HN 0.799 nan 8.190 nan 0.000 0.430 4 G N 4.432 113.056 108.800 -0.292 0.000 2.448 4 G HA2 0.725 4.685 3.960 0.001 0.000 0.324 4 G HA3 0.725 4.685 3.960 0.001 0.000 0.324 4 G C -1.091 173.649 174.900 -0.267 0.000 1.203 4 G CA -0.864 44.067 45.100 -0.281 0.000 0.954 4 G HN 0.896 nan 8.290 nan 0.000 0.480 5 I N 1.222 121.827 120.570 0.058 0.000 2.406 5 I HA 0.253 4.424 4.170 0.001 0.000 0.290 5 I C -0.762 175.531 176.117 0.293 0.000 0.999 5 I CA -0.962 60.418 61.300 0.134 0.000 1.124 5 I CB 2.206 40.352 38.000 0.243 0.000 1.289 5 I HN 0.282 nan 8.210 nan 0.000 0.441 6 N N 4.508 123.361 118.700 0.255 0.000 2.469 6 N HA 0.583 5.324 4.740 0.001 0.000 0.253 6 N C -0.309 175.378 175.510 0.295 0.000 0.970 6 N CA 0.098 53.380 53.050 0.387 0.000 0.940 6 N CB 1.339 40.140 38.487 0.523 0.000 1.128 6 N HN 0.889 nan 8.380 nan 0.000 0.503 7 G N 2.956 111.923 108.800 0.277 0.000 3.035 7 G HA2 -0.184 3.777 3.960 0.001 0.000 0.674 7 G HA3 -0.184 3.777 3.960 0.001 0.000 0.674 7 G C -0.849 174.205 174.900 0.257 0.000 1.159 7 G CA -0.836 44.394 45.100 0.216 0.000 1.098 7 G HN 0.462 nan 8.290 nan 0.000 0.473 8 F N 3.734 123.711 119.950 0.044 0.000 2.606 8 F HA 0.543 5.071 4.527 0.001 0.000 0.347 8 F C 1.084 176.870 175.800 -0.024 0.000 1.207 8 F CA -0.167 57.834 58.000 0.002 0.000 1.306 8 F CB -0.061 38.913 39.000 -0.044 0.000 1.657 8 F HN 0.604 nan 8.300 nan 0.000 0.606 9 G N 1.803 110.559 108.800 -0.073 0.000 2.782 9 G HA2 0.191 4.152 3.960 0.001 0.000 0.201 9 G HA3 0.191 4.152 3.960 0.001 0.000 0.201 9 G C 0.976 175.775 174.900 -0.168 0.000 1.374 9 G CA -0.446 44.584 45.100 -0.116 0.000 1.039 9 G HN 0.144 nan 8.290 nan 0.000 0.576 10 R N -0.778 119.669 120.500 -0.090 0.000 2.083 10 R HA -0.032 4.308 4.340 0.001 0.000 0.237 10 R C 2.335 178.612 176.300 -0.039 0.000 1.137 10 R CA 0.842 56.906 56.100 -0.061 0.000 0.951 10 R CB -0.777 29.517 30.300 -0.011 0.000 0.851 10 R HN 0.386 nan 8.270 nan 0.000 0.434 11 I N -0.275 120.290 120.570 -0.009 0.000 2.333 11 I HA -0.052 4.118 4.170 0.001 0.000 0.246 11 I C 2.366 178.510 176.117 0.045 0.000 1.106 11 I CA 1.256 62.581 61.300 0.042 0.000 1.411 11 I CB -1.656 36.387 38.000 0.071 0.000 1.082 11 I HN 0.189 nan 8.210 nan 0.000 0.420 12 G N 0.574 109.389 108.800 0.026 0.000 2.440 12 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 12 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 12 G C 1.972 176.871 174.900 -0.003 0.000 1.154 12 G CA 0.677 45.825 45.100 0.079 0.000 0.767 12 G HN 0.265 nan 8.290 nan 0.000 0.552 13 R N -0.593 119.727 120.500 -0.300 0.000 2.075 13 R HA 0.132 4.473 4.340 0.001 0.000 0.226 13 R C 2.496 178.754 176.300 -0.069 0.000 1.114 13 R CA 0.584 56.405 56.100 -0.465 0.000 0.972 13 R CB -0.161 29.728 30.300 -0.684 0.000 0.869 13 R HN 0.258 nan 8.270 nan 0.000 0.437 14 I N 0.160 120.710 120.570 -0.033 0.000 2.546 14 I HA -0.163 4.007 4.170 0.001 0.000 0.255 14 I C 2.077 178.237 176.117 0.072 0.000 1.163 14 I CA 1.038 62.340 61.300 0.002 0.000 1.457 14 I CB -0.725 37.243 38.000 -0.053 0.000 1.092 14 I HN 0.002 nan 8.210 nan 0.000 0.434 15 V N 0.830 120.807 119.914 0.105 0.000 2.295 15 V HA -0.301 3.820 4.120 0.001 0.000 0.246 15 V C 2.409 178.596 176.094 0.156 0.000 1.049 15 V CA 1.786 64.157 62.300 0.118 0.000 1.024 15 V CB -0.729 31.172 31.823 0.129 0.000 0.648 15 V HN 0.284 nan 8.190 nan 0.000 0.447 16 F N 1.136 121.146 119.950 0.100 0.000 2.120 16 F HA -0.245 4.283 4.527 0.001 0.000 0.300 16 F C 2.529 178.411 175.800 0.138 0.000 1.095 16 F CA 2.031 60.116 58.000 0.141 0.000 1.249 16 F CB -0.252 38.901 39.000 0.254 0.000 0.995 16 F HN -0.031 nan 8.300 nan 0.000 0.480 17 R N -0.186 120.562 120.500 0.413 0.000 2.075 17 R HA -0.058 4.282 4.340 0.001 0.000 0.232 17 R C 2.494 178.878 176.300 0.141 0.000 1.126 17 R CA 1.211 57.525 56.100 0.357 0.000 0.963 17 R CB -0.733 29.747 30.300 0.300 0.000 0.858 17 R HN 0.383 nan 8.270 nan 0.000 0.435 18 A N 0.719 123.584 122.820 0.075 0.000 1.930 18 A HA -0.075 4.246 4.320 0.001 0.000 0.217 18 A C 2.263 179.842 177.584 -0.008 0.000 1.175 18 A CA 1.552 53.602 52.037 0.023 0.000 0.627 18 A CB -0.636 18.375 19.000 0.017 0.000 0.815 18 A HN 0.403 nan 8.150 nan 0.000 0.443 19 A N -0.795 122.001 122.820 -0.039 0.000 2.070 19 A HA -0.154 4.167 4.320 0.001 0.000 0.220 19 A C 1.960 179.476 177.584 -0.114 0.000 1.159 19 A CA 1.488 53.470 52.037 -0.092 0.000 0.656 19 A CB -0.377 18.535 19.000 -0.147 0.000 0.800 19 A HN 0.534 nan 8.150 nan 0.000 0.453 20 Q N 0.016 119.754 119.800 -0.104 0.000 2.291 20 Q HA -0.098 4.242 4.340 0.001 0.000 0.205 20 Q C 1.292 177.270 176.000 -0.038 0.000 0.970 20 Q CA 1.372 57.133 55.803 -0.070 0.000 0.876 20 Q CB -0.271 28.480 28.738 0.022 0.000 0.935 20 Q HN 0.732 nan 8.270 nan 0.000 0.455 21 K N 0.272 120.653 120.400 -0.031 0.000 2.426 21 K HA 0.100 4.421 4.320 0.001 0.000 0.193 21 K C 0.354 176.939 176.600 -0.025 0.000 1.028 21 K CA 0.054 56.326 56.287 -0.025 0.000 1.047 21 K CB 0.447 32.936 32.500 -0.019 0.000 0.821 21 K HN 0.010 nan 8.250 nan 0.000 0.513 22 R N 0.318 120.798 120.500 -0.033 0.000 2.407 22 R HA 0.151 4.491 4.340 0.001 0.000 0.303 22 R C 0.533 176.813 176.300 -0.034 0.000 0.981 22 R CA -0.196 55.886 56.100 -0.031 0.000 0.905 22 R CB 1.453 31.732 30.300 -0.034 0.000 1.099 22 R HN 0.029 nan 8.270 nan 0.000 0.459 23 S N 0.040 115.724 115.700 -0.026 0.000 2.535 23 S HA -0.055 4.415 4.470 0.001 0.000 0.214 23 S C 0.746 175.330 174.600 -0.026 0.000 0.980 23 S CA -0.029 58.156 58.200 -0.025 0.000 0.907 23 S CB 0.104 63.293 63.200 -0.018 0.000 0.790 23 S HN 0.722 nan 8.310 nan 0.000 0.510 24 D N 0.849 121.232 120.400 -0.028 0.000 2.355 24 D HA 0.125 4.765 4.640 0.001 0.000 0.206 24 D C 0.573 176.849 176.300 -0.039 0.000 1.010 24 D CA 0.017 53.999 54.000 -0.030 0.000 0.875 24 D CB 0.116 40.901 40.800 -0.026 0.000 0.966 24 D HN 0.307 nan 8.370 nan 0.000 0.512 25 I N 0.776 121.319 120.570 -0.045 0.000 2.577 25 I HA 0.409 4.579 4.170 0.001 0.000 0.305 25 I C -0.357 175.720 176.117 -0.066 0.000 0.986 25 I CA -0.599 60.666 61.300 -0.057 0.000 1.189 25 I CB 1.737 39.700 38.000 -0.062 0.000 1.355 25 I HN -0.079 nan 8.210 nan 0.000 0.476 26 E N 4.456 124.614 120.200 -0.069 0.000 2.313 26 E HA 0.348 4.699 4.350 0.001 0.000 0.280 26 E C -1.336 175.222 176.600 -0.070 0.000 0.898 26 E CA -0.546 55.812 56.400 -0.071 0.000 0.803 26 E CB 1.429 31.102 29.700 -0.044 0.000 1.286 26 E HN 0.288 nan 8.360 nan 0.000 0.401 27 I N 5.270 125.777 120.570 -0.106 0.000 2.396 27 I HA 0.053 4.223 4.170 0.001 0.000 0.289 27 I C 0.894 177.022 176.117 0.019 0.000 1.056 27 I CA 0.191 61.462 61.300 -0.049 0.000 1.365 27 I CB 1.000 38.944 38.000 -0.094 0.000 1.407 27 I HN 0.514 nan 8.210 nan 0.000 0.509 28 V N 6.292 126.236 119.914 0.049 0.000 3.635 28 V HA 0.497 4.618 4.120 0.001 0.000 0.266 28 V C 0.575 176.734 176.094 0.108 0.000 1.316 28 V CA 0.694 63.033 62.300 0.066 0.000 1.060 28 V CB 0.840 32.694 31.823 0.051 0.000 0.820 28 V HN 0.854 nan 8.190 nan 0.000 0.447 29 A N -0.091 122.829 122.820 0.166 0.000 2.604 29 A HA 0.798 5.118 4.320 0.001 0.000 0.295 29 A C -1.452 176.283 177.584 0.251 0.000 1.067 29 A CA -0.456 51.712 52.037 0.219 0.000 0.683 29 A CB 1.596 20.813 19.000 0.363 0.000 1.281 29 A HN 0.174 nan 8.150 nan 0.000 0.407 30 I N 1.059 121.722 120.570 0.155 0.000 2.619 30 I HA 0.406 4.577 4.170 0.001 0.000 0.292 30 I C -0.757 175.402 176.117 0.070 0.000 1.100 30 I CA -0.581 60.769 61.300 0.082 0.000 1.043 30 I CB 2.676 40.526 38.000 -0.249 0.000 1.239 30 I HN 0.753 nan 8.210 nan 0.000 0.420 31 N N 3.679 122.475 118.700 0.159 0.000 2.249 31 N HA 0.534 5.274 4.740 0.001 0.000 0.296 31 N C -1.589 174.009 175.510 0.148 0.000 1.051 31 N CA -0.310 52.812 53.050 0.120 0.000 0.815 31 N CB 2.150 40.720 38.487 0.139 0.000 1.487 31 N HN 0.669 nan 8.380 nan 0.000 0.475 32 D N 1.534 121.996 120.400 0.103 0.000 3.376 32 D HA 0.305 4.945 4.640 0.001 0.000 0.344 32 D C -1.108 175.247 176.300 0.092 0.000 1.428 32 D CA -0.245 53.829 54.000 0.123 0.000 0.949 32 D CB 0.606 41.487 40.800 0.135 0.000 1.451 32 D HN 0.426 nan 8.370 nan 0.000 0.578 33 L N 1.654 122.932 121.223 0.091 0.000 3.141 33 L HA 0.407 4.747 4.340 0.001 0.000 0.263 33 L C -0.566 176.360 176.870 0.094 0.000 1.312 33 L CA -0.181 54.709 54.840 0.083 0.000 1.012 33 L CB -0.113 41.998 42.059 0.086 0.000 1.408 33 L HN 0.146 nan 8.230 nan 0.000 0.559 37 A N 0.733 123.554 122.820 0.001 0.000 2.019 37 A HA -0.172 4.149 4.320 0.001 0.000 0.219 37 A C 1.438 179.037 177.584 0.025 0.000 1.164 37 A CA 2.242 54.266 52.037 -0.023 0.000 0.644 37 A CB -0.311 18.649 19.000 -0.066 0.000 0.805 37 A HN 0.606 nan 8.150 nan 0.000 0.449 38 D N -2.160 118.279 120.400 0.065 0.000 2.249 38 D HA -0.157 4.484 4.640 0.001 0.000 0.205 38 D C 1.677 178.110 176.300 0.223 0.000 0.962 38 D CA 0.940 55.002 54.000 0.104 0.000 0.860 38 D CB -0.580 40.261 40.800 0.067 0.000 0.955 38 D HN 0.421 nan 8.370 nan 0.000 0.505 39 Y N 0.944 121.290 120.300 0.078 0.000 2.286 39 Y HA 0.188 4.738 4.550 0.001 0.000 0.293 39 Y C 2.417 178.430 175.900 0.188 0.000 1.124 39 Y CA 0.559 58.750 58.100 0.152 0.000 1.178 39 Y CB -0.521 38.009 38.460 0.116 0.000 1.010 39 Y HN -0.087 nan 8.280 nan 0.000 0.536 40 M N -0.140 119.534 119.600 0.124 0.000 2.065 40 M HA -0.204 4.277 4.480 0.001 0.000 0.259 40 M C 2.290 178.618 176.300 0.046 0.000 1.069 40 M CA 2.348 57.658 55.300 0.017 0.000 1.110 40 M CB -0.320 32.216 32.600 -0.108 0.000 1.328 40 M HN 0.254 nan 8.290 nan 0.000 0.405 41 A N -0.964 121.881 122.820 0.041 0.000 1.978 41 A HA -0.237 4.084 4.320 0.001 0.000 0.220 41 A C 1.929 179.571 177.584 0.097 0.000 1.170 41 A CA 1.705 53.752 52.037 0.016 0.000 0.636 41 A CB -1.163 17.856 19.000 0.033 0.000 0.810 41 A HN 0.782 nan 8.150 nan 0.000 0.448 42 Y N -0.718 119.644 120.300 0.103 0.000 2.243 42 Y HA -0.023 4.527 4.550 0.001 0.000 0.293 42 Y C 2.191 178.179 175.900 0.147 0.000 1.124 42 Y CA 1.816 60.030 58.100 0.190 0.000 1.159 42 Y CB -0.427 38.223 38.460 0.315 0.000 1.008 42 Y HN 0.255 nan 8.280 nan 0.000 0.527 43 M N -0.531 119.017 119.600 -0.087 0.000 2.144 43 M HA -0.194 4.286 4.480 0.001 0.000 0.260 43 M C 2.039 178.196 176.300 -0.237 0.000 1.067 43 M CA 1.886 57.026 55.300 -0.267 0.000 1.095 43 M CB -0.314 32.148 32.600 -0.231 0.000 1.365 43 M HN 0.487 nan 8.290 nan 0.000 0.406 44 L N -0.360 120.776 121.223 -0.145 0.000 2.127 44 L HA -0.087 4.254 4.340 0.001 0.000 0.203 44 L C 1.968 178.717 176.870 -0.201 0.000 1.080 44 L CA 1.694 56.403 54.840 -0.219 0.000 0.768 44 L CB -0.387 41.489 42.059 -0.304 0.000 0.924 44 L HN 0.102 nan 8.230 nan 0.000 0.444 45 K N -1.063 119.214 120.400 -0.206 0.000 2.057 45 K HA -0.112 4.208 4.320 0.001 0.000 0.207 45 K C -0.368 175.963 176.600 -0.449 0.000 1.049 45 K CA 1.213 57.324 56.287 -0.294 0.000 0.931 45 K CB -0.204 32.029 32.500 -0.444 0.000 0.714 45 K HN 0.173 nan 8.250 nan 0.000 0.440 46 Y N 0.341 120.593 120.300 -0.079 0.000 2.341 46 Y HA 0.299 4.850 4.550 0.001 0.000 0.338 46 Y C -1.014 174.808 175.900 -0.130 0.000 0.965 46 Y CA -1.578 56.468 58.100 -0.091 0.000 1.108 46 Y CB 1.659 40.043 38.460 -0.127 0.000 1.180 46 Y HN -0.093 nan 8.280 nan 0.000 0.458 47 D N 0.246 120.706 120.400 0.100 0.000 2.696 47 D HA 0.360 5.001 4.640 0.001 0.000 0.251 47 D C 0.097 176.420 176.300 0.038 0.000 1.188 47 D CA -0.244 53.783 54.000 0.045 0.000 0.876 47 D CB 1.491 42.338 40.800 0.077 0.000 1.334 47 D HN 0.440 nan 8.370 nan 0.000 0.540 48 S N 1.313 117.014 115.700 0.002 0.000 2.402 48 S HA -0.114 4.357 4.470 0.001 0.000 0.229 48 S C 1.637 176.196 174.600 -0.068 0.000 1.021 48 S CA 1.005 59.195 58.200 -0.017 0.000 0.974 48 S CB 0.017 63.204 63.200 -0.021 0.000 0.800 48 S HN 0.604 nan 8.310 nan 0.000 0.484 49 T N 0.566 115.044 114.554 -0.128 0.000 2.939 49 T HA 0.057 4.407 4.350 0.001 0.000 0.254 49 T C 0.965 175.369 174.700 -0.493 0.000 1.041 49 T CA 0.665 62.569 62.100 -0.327 0.000 1.142 49 T CB -0.111 68.493 68.868 -0.440 0.000 0.874 49 T HN 0.478 nan 8.240 nan 0.000 0.452 50 H N 0.385 119.461 119.070 0.010 0.000 2.528 50 H HA 0.474 5.031 4.556 0.001 0.000 0.282 50 H C 1.316 176.660 175.328 0.026 0.000 1.097 50 H CA 0.315 56.373 56.048 0.018 0.000 1.121 50 H CB 0.129 29.906 29.762 0.026 0.000 1.590 50 H HN 0.488 nan 8.280 nan 0.000 0.553 51 G N 1.989 110.840 108.800 0.086 0.000 2.760 51 G HA2 -0.241 3.719 3.960 0.001 0.000 0.246 51 G HA3 -0.241 3.719 3.960 0.001 0.000 0.246 51 G C -0.355 174.609 174.900 0.105 0.000 1.359 51 G CA -0.957 44.194 45.100 0.085 0.000 0.861 51 G HN 0.308 nan 8.290 nan 0.000 0.541 52 R N -0.549 120.007 120.500 0.093 0.000 2.438 52 R HA 0.358 4.699 4.340 0.001 0.000 0.287 52 R C 0.494 176.830 176.300 0.059 0.000 1.077 52 R CA -0.512 55.624 56.100 0.060 0.000 1.034 52 R CB 0.512 30.835 30.300 0.039 0.000 0.993 52 R HN 0.583 nan 8.270 nan 0.000 0.459 53 F N 2.664 122.565 119.950 -0.081 0.000 2.604 53 F HA -0.163 4.364 4.527 0.001 0.000 0.393 53 F C 0.758 176.551 175.800 -0.011 0.000 1.043 53 F CA 0.160 58.142 58.000 -0.030 0.000 1.227 53 F CB 0.162 39.136 39.000 -0.044 0.000 1.016 53 F HN 0.481 nan 8.300 nan 0.000 0.556 54 D N 4.704 124.666 120.400 -0.730 0.000 2.845 54 D HA 0.421 5.062 4.640 0.001 0.000 0.235 54 D C 0.145 175.962 176.300 -0.805 0.000 1.158 54 D CA 0.661 54.314 54.000 -0.578 0.000 0.990 54 D CB -0.519 40.082 40.800 -0.332 0.000 1.094 54 D HN 0.790 nan 8.370 nan 0.000 0.486 55 G N -0.465 107.868 108.800 -0.779 0.000 2.341 55 G HA2 0.399 4.360 3.960 0.001 0.000 0.299 55 G HA3 0.399 4.360 3.960 0.001 0.000 0.299 55 G C -0.892 174.066 174.900 0.095 0.000 1.274 55 G CA -0.278 44.609 45.100 -0.356 0.000 0.853 55 G HN 0.246 nan 8.290 nan 0.000 0.493 56 T N -2.278 112.433 114.554 0.262 0.000 2.859 56 T HA 0.735 5.085 4.350 0.001 0.000 0.281 56 T C -0.773 174.100 174.700 0.289 0.000 1.005 56 T CA -0.577 61.668 62.100 0.242 0.000 1.025 56 T CB 1.685 70.635 68.868 0.136 0.000 0.977 56 T HN 1.879 nan 8.240 nan 0.000 0.458 57 V N 3.028 123.050 119.914 0.180 0.000 2.733 57 V HA 0.761 4.882 4.120 0.001 0.000 0.306 57 V C -1.444 174.683 176.094 0.056 0.000 1.084 57 V CA -0.607 61.743 62.300 0.083 0.000 0.905 57 V CB 1.692 33.495 31.823 -0.034 0.000 1.010 57 V HN 1.249 nan 8.190 nan 0.000 0.424 58 E N 4.898 125.125 120.200 0.044 0.000 2.408 58 E HA 0.758 5.108 4.350 0.001 0.000 0.275 58 E C -1.819 174.800 176.600 0.032 0.000 0.935 58 E CA -0.994 55.432 56.400 0.043 0.000 0.775 58 E CB 2.504 32.234 29.700 0.050 0.000 1.277 58 E HN 0.455 nan 8.360 nan 0.000 0.455 59 V N 1.100 121.033 119.914 0.031 0.000 2.532 59 V HA 0.573 4.694 4.120 0.001 0.000 0.295 59 V C -0.200 175.910 176.094 0.026 0.000 1.041 59 V CA -0.547 61.767 62.300 0.023 0.000 0.926 59 V CB 1.322 33.156 31.823 0.017 0.000 0.992 59 V HN 0.662 nan 8.190 nan 0.000 0.457 60 K N 1.917 122.334 120.400 0.029 0.000 2.557 60 K HA 0.268 4.589 4.320 0.001 0.000 0.257 60 K C -0.344 176.279 176.600 0.038 0.000 0.933 60 K CA -0.539 55.770 56.287 0.036 0.000 0.820 60 K CB 1.648 34.179 32.500 0.052 0.000 1.330 60 K HN 0.796 nan 8.250 nan 0.000 0.432 61 D N 1.523 121.935 120.400 0.021 0.000 2.955 61 D HA -0.247 4.393 4.640 0.001 0.000 0.205 61 D C 0.546 176.789 176.300 -0.096 0.000 1.104 61 D CA 2.191 56.200 54.000 0.015 0.000 1.005 61 D CB -0.279 40.582 40.800 0.102 0.000 1.123 61 D HN 1.040 nan 8.370 nan 0.000 0.407 62 G N -0.687 108.013 108.800 -0.167 0.000 2.183 62 G HA2 -0.167 3.793 3.960 0.001 0.000 0.168 62 G HA3 -0.167 3.793 3.960 0.001 0.000 0.168 62 G C 0.068 174.621 174.900 -0.578 0.000 1.008 62 G CA 0.218 45.110 45.100 -0.347 0.000 0.677 62 G HN 0.515 nan 8.290 nan 0.000 0.498 63 H N -0.961 118.101 119.070 -0.012 0.000 2.906 63 H HA 0.761 5.317 4.556 0.001 0.000 0.337 63 H C -0.181 175.133 175.328 -0.023 0.000 1.257 63 H CA -0.568 55.466 56.048 -0.023 0.000 1.192 63 H CB 1.414 31.167 29.762 -0.014 0.000 1.912 63 H HN 0.140 nan 8.280 nan 0.000 0.573 64 L N 0.869 122.156 121.223 0.107 0.000 2.322 64 L HA 0.493 4.834 4.340 0.001 0.000 0.269 64 L C -0.147 176.758 176.870 0.058 0.000 1.012 64 L CA -0.659 54.204 54.840 0.039 0.000 0.815 64 L CB 1.751 43.786 42.059 -0.039 0.000 1.295 64 L HN 0.289 nan 8.230 nan 0.000 0.438 65 I N 2.105 122.706 120.570 0.052 0.000 2.448 65 I HA 0.330 4.500 4.170 0.001 0.000 0.281 65 I C -1.049 175.117 176.117 0.082 0.000 1.027 65 I CA -0.523 60.817 61.300 0.067 0.000 1.111 65 I CB 1.836 39.874 38.000 0.062 0.000 1.236 65 I HN 0.174 nan 8.210 nan 0.000 0.452 66 V N 6.103 126.089 119.914 0.119 0.000 2.417 66 V HA 0.334 4.454 4.120 0.001 0.000 0.291 66 V C 0.190 176.407 176.094 0.205 0.000 1.024 66 V CA -0.753 61.657 62.300 0.184 0.000 0.861 66 V CB 1.371 33.362 31.823 0.280 0.000 0.985 66 V HN 0.809 nan 8.190 nan 0.000 0.436 67 N N 4.205 123.038 118.700 0.221 0.000 2.667 67 N HA -0.206 4.535 4.740 0.001 0.000 0.263 67 N C 1.277 176.850 175.510 0.105 0.000 1.038 67 N CA 1.349 54.498 53.050 0.165 0.000 0.749 67 N CB -0.912 37.684 38.487 0.181 0.000 0.892 67 N HN 1.493 nan 8.380 nan 0.000 0.546 68 G N -1.044 107.809 108.800 0.088 0.000 2.205 68 G HA2 -0.380 3.581 3.960 0.001 0.000 0.269 68 G HA3 -0.380 3.581 3.960 0.001 0.000 0.269 68 G C 0.095 175.029 174.900 0.057 0.000 0.977 68 G CA 1.329 46.467 45.100 0.063 0.000 0.652 68 G HN 0.605 nan 8.290 nan 0.000 0.539 69 K N -0.267 120.175 120.400 0.070 0.000 2.316 69 K HA 0.521 4.841 4.320 0.001 0.000 0.251 69 K C -0.180 176.459 176.600 0.066 0.000 0.934 69 K CA -0.994 55.328 56.287 0.058 0.000 0.802 69 K CB 1.854 34.385 32.500 0.051 0.000 1.171 69 K HN 0.143 nan 8.250 nan 0.000 0.426 70 K N 3.310 123.738 120.400 0.047 0.000 2.258 70 K HA 0.257 4.578 4.320 0.001 0.000 0.284 70 K C -0.634 175.990 176.600 0.040 0.000 1.051 70 K CA -0.255 56.057 56.287 0.042 0.000 0.923 70 K CB 0.564 33.075 32.500 0.017 0.000 1.046 70 K HN 0.426 nan 8.250 nan 0.000 0.474 71 I N 4.476 125.080 120.570 0.057 0.000 2.354 71 I HA 0.322 4.493 4.170 0.001 0.000 0.292 71 I C 0.318 176.456 176.117 0.035 0.000 0.989 71 I CA -0.840 60.496 61.300 0.062 0.000 1.188 71 I CB 1.283 39.342 38.000 0.099 0.000 1.342 71 I HN 0.751 nan 8.210 nan 0.000 0.457 72 R N 5.270 125.772 120.500 0.003 0.000 2.389 72 R HA 0.438 4.779 4.340 0.001 0.000 0.295 72 R C -1.376 174.987 176.300 0.104 0.000 1.075 72 R CA -0.155 55.929 56.100 -0.025 0.000 1.005 72 R CB 1.014 31.262 30.300 -0.086 0.000 0.987 72 R HN 0.459 nan 8.270 nan 0.000 0.452 73 V N 4.307 124.403 119.914 0.303 0.000 2.495 73 V HA 0.405 4.526 4.120 0.001 0.000 0.298 73 V C 0.088 176.235 176.094 0.089 0.000 1.031 73 V CA -0.558 61.813 62.300 0.117 0.000 0.871 73 V CB 1.861 33.700 31.823 0.027 0.000 0.988 73 V HN 1.025 nan 8.190 nan 0.000 0.432 74 T N 0.967 115.526 114.554 0.008 0.000 2.865 74 T HA 0.810 5.161 4.350 0.001 0.000 0.294 74 T C -0.206 174.485 174.700 -0.016 0.000 1.119 74 T CA -0.279 61.809 62.100 -0.020 0.000 1.007 74 T CB 2.305 71.122 68.868 -0.084 0.000 1.225 74 T HN 0.929 nan 8.240 nan 0.000 0.515 75 A N 0.509 123.321 122.820 -0.013 0.000 2.806 75 A HA 0.588 4.908 4.320 0.001 0.000 0.266 75 A C -0.107 177.485 177.584 0.013 0.000 0.926 75 A CA -0.419 51.625 52.037 0.012 0.000 1.068 75 A CB -0.140 18.870 19.000 0.017 0.000 1.189 75 A HN 0.694 nan 8.150 nan 0.000 0.481 76 E N 0.821 121.017 120.200 -0.007 0.000 2.180 76 E HA 0.251 4.601 4.350 0.001 0.000 0.283 76 E C 1.115 177.738 176.600 0.037 0.000 1.061 76 E CA -0.267 56.125 56.400 -0.013 0.000 0.861 76 E CB 0.524 30.179 29.700 -0.074 0.000 1.056 76 E HN 0.435 nan 8.360 nan 0.000 0.407 77 R N 3.369 123.899 120.500 0.050 0.000 2.119 77 R HA -0.049 4.291 4.340 0.001 0.000 0.222 77 R C -0.118 176.245 176.300 0.106 0.000 1.088 77 R CA 0.718 56.879 56.100 0.102 0.000 0.984 77 R CB 0.316 30.668 30.300 0.085 0.000 0.884 77 R HN 0.449 nan 8.270 nan 0.000 0.447 78 D N 0.765 121.174 120.400 0.014 0.000 2.359 78 D HA 0.110 4.750 4.640 0.001 0.000 0.230 78 D C -1.715 174.500 176.300 -0.142 0.000 1.118 78 D CA -2.685 51.275 54.000 -0.067 0.000 0.844 78 D CB 1.831 42.591 40.800 -0.066 0.000 1.059 78 D HN -0.009 nan 8.370 nan 0.000 0.493 79 P HA -0.159 nan 4.420 nan 0.000 0.218 79 P C 0.922 178.056 177.300 -0.276 0.000 1.146 79 P CA 0.860 63.752 63.100 -0.347 0.000 0.813 79 P CB 0.145 31.361 31.700 -0.807 0.000 0.778 80 A N -0.424 122.256 122.820 -0.234 0.000 2.168 80 A HA -0.078 4.242 4.320 0.001 0.000 0.215 80 A C 1.730 179.243 177.584 -0.118 0.000 1.152 80 A CA 0.909 52.859 52.037 -0.145 0.000 0.716 80 A CB -0.897 18.030 19.000 -0.121 0.000 0.794 80 A HN 0.143 nan 8.150 nan 0.000 0.465 81 N N -0.342 118.275 118.700 -0.139 0.000 2.268 81 N HA 0.179 4.919 4.740 0.001 0.000 0.204 81 N C 0.896 176.290 175.510 -0.193 0.000 1.124 81 N CA 0.120 53.093 53.050 -0.129 0.000 0.838 81 N CB 0.293 38.720 38.487 -0.100 0.000 0.994 81 N HN 0.452 nan 8.380 nan 0.000 0.489 82 L N 0.588 121.631 121.223 -0.299 0.000 2.395 82 L HA 0.076 4.416 4.340 0.001 0.000 0.218 82 L C 0.512 177.059 176.870 -0.538 0.000 1.130 82 L CA 0.309 54.810 54.840 -0.566 0.000 0.826 82 L CB -0.228 41.189 42.059 -1.070 0.000 0.941 82 L HN 0.022 nan 8.230 nan 0.000 0.451 83 K N -0.846 119.387 120.400 -0.278 0.000 3.078 83 K HA -0.260 4.060 4.320 0.001 0.000 0.261 83 K C 0.528 177.092 176.600 -0.060 0.000 0.947 83 K CA 0.546 56.759 56.287 -0.124 0.000 0.702 83 K CB -1.643 30.798 32.500 -0.098 0.000 1.318 83 K HN 0.406 nan 8.250 nan 0.000 0.473 84 W N 1.214 122.537 121.300 0.037 0.000 2.308 84 W HA -0.243 4.418 4.660 0.001 0.000 0.301 84 W C 2.021 178.550 176.519 0.016 0.000 1.220 84 W CA 1.180 58.546 57.345 0.035 0.000 1.240 84 W CB -0.248 29.243 29.460 0.052 0.000 1.142 84 W HN 0.459 nan 8.180 nan 0.000 0.521 85 D N -0.037 120.507 120.400 0.240 0.000 2.350 85 D HA -0.173 4.468 4.640 0.001 0.000 0.216 85 D C 1.408 177.759 176.300 0.086 0.000 0.968 85 D CA 1.084 55.167 54.000 0.138 0.000 0.894 85 D CB -0.794 40.066 40.800 0.100 0.000 0.909 85 D HN 0.181 nan 8.370 nan 0.000 0.520 86 E N 0.358 120.599 120.200 0.069 0.000 2.150 86 E HA -0.075 4.275 4.350 0.001 0.000 0.193 86 E C 2.104 178.724 176.600 0.034 0.000 0.985 86 E CA 1.028 57.447 56.400 0.031 0.000 0.814 86 E CB 0.099 29.801 29.700 0.003 0.000 0.752 86 E HN 0.510 nan 8.360 nan 0.000 0.466 87 V N -3.516 116.437 119.914 0.065 0.000 3.578 87 V HA 0.470 4.590 4.120 0.001 0.000 0.290 87 V C 1.162 177.295 176.094 0.065 0.000 1.376 87 V CA 0.281 62.616 62.300 0.057 0.000 1.083 87 V CB 0.005 31.873 31.823 0.075 0.000 0.911 87 V HN 0.161 nan 8.190 nan 0.000 0.433 88 G N 0.728 109.573 108.800 0.075 0.000 2.212 88 G HA2 -0.200 3.760 3.960 0.001 0.000 0.255 88 G HA3 -0.200 3.760 3.960 0.001 0.000 0.255 88 G C 0.002 174.933 174.900 0.050 0.000 1.062 88 G CA 0.107 45.241 45.100 0.055 0.000 0.815 88 G HN 0.710 nan 8.290 nan 0.000 0.497 89 V N 0.848 120.815 119.914 0.088 0.000 2.485 89 V HA 0.102 4.223 4.120 0.001 0.000 0.287 89 V C 1.500 177.567 176.094 -0.046 0.000 1.022 89 V CA 0.590 62.899 62.300 0.016 0.000 1.067 89 V CB 1.049 32.876 31.823 0.007 0.000 0.967 89 V HN 0.401 nan 8.190 nan 0.000 0.479 90 D N 3.435 123.790 120.400 -0.076 0.000 2.107 90 D HA 0.018 4.659 4.640 0.001 0.000 0.204 90 D C 0.397 176.619 176.300 -0.130 0.000 0.978 90 D CA 1.330 55.282 54.000 -0.082 0.000 0.852 90 D CB 0.356 41.111 40.800 -0.074 0.000 1.008 90 D HN 0.396 nan 8.370 nan 0.000 0.458 91 V N 0.906 120.714 119.914 -0.176 0.000 2.735 91 V HA 0.379 4.499 4.120 0.001 0.000 0.310 91 V C -0.215 175.675 176.094 -0.341 0.000 1.061 91 V CA -0.979 61.189 62.300 -0.220 0.000 0.913 91 V CB 2.622 34.342 31.823 -0.172 0.000 1.005 91 V HN -0.065 nan 8.190 nan 0.000 0.428 92 V N 3.302 122.953 119.914 -0.439 0.000 2.547 92 V HA 0.902 5.023 4.120 0.001 0.000 0.299 92 V C 0.307 176.180 176.094 -0.368 0.000 1.040 92 V CA -0.226 61.701 62.300 -0.621 0.000 0.913 92 V CB 1.620 32.788 31.823 -1.092 0.000 0.992 92 V HN 1.202 nan 8.190 nan 0.000 0.449 93 A N 4.616 127.277 122.820 -0.265 0.000 2.366 93 A HA 0.579 4.900 4.320 0.001 0.000 0.322 93 A C -0.015 177.537 177.584 -0.053 0.000 1.397 93 A CA -0.406 51.570 52.037 -0.102 0.000 0.984 93 A CB 0.289 19.276 19.000 -0.022 0.000 1.149 93 A HN 0.945 nan 8.150 nan 0.000 0.540 94 E N 2.559 122.749 120.200 -0.017 0.000 2.104 94 E HA 0.434 4.785 4.350 0.001 0.000 0.278 94 E C 0.374 177.054 176.600 0.133 0.000 1.127 94 E CA 0.451 56.912 56.400 0.101 0.000 0.897 94 E CB 0.490 30.297 29.700 0.180 0.000 1.043 94 E HN 0.560 nan 8.360 nan 0.000 0.410 95 A N 3.499 126.405 122.820 0.144 0.000 2.631 95 A HA 0.120 4.441 4.320 0.001 0.000 0.294 95 A C 1.139 178.772 177.584 0.082 0.000 1.156 95 A CA 0.261 52.367 52.037 0.116 0.000 0.963 95 A CB -0.168 18.907 19.000 0.124 0.000 1.202 95 A HN 0.580 nan 8.150 nan 0.000 0.523 96 T N -4.794 109.792 114.554 0.054 0.000 3.037 96 T HA 0.363 4.714 4.350 0.001 0.000 0.251 96 T C 1.535 176.166 174.700 -0.115 0.000 1.079 96 T CA 1.225 63.300 62.100 -0.040 0.000 1.067 96 T CB -0.029 68.762 68.868 -0.129 0.000 0.948 96 T HN 1.662 nan 8.240 nan 0.000 0.496 97 G N 0.953 109.699 108.800 -0.091 0.000 2.155 97 G HA2 -0.204 3.756 3.960 0.001 0.000 0.257 97 G HA3 -0.204 3.756 3.960 0.001 0.000 0.257 97 G C 0.477 175.278 174.900 -0.165 0.000 0.983 97 G CA 0.492 45.541 45.100 -0.086 0.000 0.676 97 G HN 0.499 nan 8.290 nan 0.000 0.528 98 L N -1.269 119.726 121.223 -0.380 0.000 2.575 98 L HA 0.522 4.863 4.340 0.001 0.000 0.228 98 L C 0.497 177.084 176.870 -0.471 0.000 1.075 98 L CA 0.326 54.822 54.840 -0.572 0.000 0.867 98 L CB -0.053 41.392 42.059 -1.024 0.000 1.097 98 L HN 0.187 nan 8.230 nan 0.000 0.485 99 F N 0.020 120.025 119.950 0.091 0.000 2.449 99 F HA 0.396 4.924 4.527 0.001 0.000 0.329 99 F C 0.518 176.375 175.800 0.096 0.000 1.245 99 F CA -0.676 57.381 58.000 0.094 0.000 1.193 99 F CB -0.262 38.812 39.000 0.124 0.000 1.425 99 F HN -0.241 nan 8.300 nan 0.000 0.544 100 L N 1.434 122.770 121.223 0.190 0.000 2.928 100 L HA 0.267 4.607 4.340 0.001 0.000 0.246 100 L C 0.271 177.212 176.870 0.119 0.000 1.239 100 L CA -0.052 54.870 54.840 0.137 0.000 1.035 100 L CB -0.246 41.863 42.059 0.084 0.000 1.360 100 L HN 0.441 nan 8.230 nan 0.000 0.529 101 T N -6.445 108.191 114.554 0.136 0.000 2.906 101 T HA 0.150 4.501 4.350 0.001 0.000 0.295 101 T C 0.636 175.399 174.700 0.105 0.000 1.061 101 T CA -0.728 61.433 62.100 0.102 0.000 1.000 101 T CB 2.430 71.350 68.868 0.087 0.000 1.103 101 T HN 0.054 nan 8.240 nan 0.000 0.486 102 D N 0.336 120.785 120.400 0.081 0.000 2.149 102 D HA -0.198 4.443 4.640 0.001 0.000 0.198 102 D C 1.381 177.718 176.300 0.063 0.000 0.990 102 D CA 1.356 55.401 54.000 0.075 0.000 0.839 102 D CB 0.200 41.035 40.800 0.059 0.000 0.948 102 D HN 0.710 nan 8.370 nan 0.000 0.460 103 E N -0.428 119.804 120.200 0.053 0.000 2.023 103 E HA -0.170 4.180 4.350 0.001 0.000 0.196 103 E C 2.262 178.872 176.600 0.016 0.000 1.003 103 E CA 2.157 58.577 56.400 0.033 0.000 0.809 103 E CB -0.114 29.606 29.700 0.033 0.000 0.755 103 E HN 0.505 nan 8.360 nan 0.000 0.449 104 T N -0.864 113.714 114.554 0.040 0.000 2.737 104 T HA -0.016 4.335 4.350 0.001 0.000 0.265 104 T C 2.071 176.739 174.700 -0.053 0.000 1.038 104 T CA 1.283 63.377 62.100 -0.010 0.000 1.144 104 T CB -0.319 68.641 68.868 0.154 0.000 0.866 104 T HN 0.162 nan 8.240 nan 0.000 0.434 105 A N 1.531 124.408 122.820 0.095 0.000 2.015 105 A HA 0.085 4.405 4.320 0.001 0.000 0.219 105 A C 2.442 180.103 177.584 0.127 0.000 1.163 105 A CA 1.385 53.525 52.037 0.171 0.000 0.646 105 A CB -0.763 18.364 19.000 0.213 0.000 0.806 105 A HN 0.516 nan 8.150 nan 0.000 0.448 106 R N 0.079 120.617 120.500 0.063 0.000 2.189 106 R HA -0.085 4.255 4.340 0.001 0.000 0.223 106 R C 1.738 178.055 176.300 0.029 0.000 1.092 106 R CA 1.418 57.551 56.100 0.055 0.000 0.989 106 R CB -0.219 30.103 30.300 0.036 0.000 0.876 106 R HN 0.505 nan 8.270 nan 0.000 0.457 107 K N -0.770 119.594 120.400 -0.059 0.000 2.218 107 K HA -0.179 4.141 4.320 0.001 0.000 0.205 107 K C 1.641 178.208 176.600 -0.055 0.000 1.046 107 K CA 1.241 57.455 56.287 -0.120 0.000 0.933 107 K CB -0.133 32.200 32.500 -0.279 0.000 0.728 107 K HN 0.371 nan 8.250 nan 0.000 0.454 108 H N -0.034 119.095 119.070 0.098 0.000 2.495 108 H HA 0.010 4.567 4.556 0.001 0.000 0.287 108 H C 1.877 177.307 175.328 0.171 0.000 1.033 108 H CA 0.854 57.037 56.048 0.225 0.000 1.307 108 H CB 0.295 30.138 29.762 0.134 0.000 1.401 108 H HN 0.129 nan 8.280 nan 0.000 0.555 109 I N 0.237 120.924 120.570 0.195 0.000 2.480 109 I HA -0.119 4.051 4.170 0.001 0.000 0.251 109 I C 2.071 178.254 176.117 0.110 0.000 1.124 109 I CA 0.768 62.142 61.300 0.123 0.000 1.444 109 I CB -1.120 36.926 38.000 0.078 0.000 1.098 109 I HN 0.085 nan 8.210 nan 0.000 0.428 110 T N 1.664 116.267 114.554 0.083 0.000 2.881 110 T HA -0.053 4.297 4.350 0.001 0.000 0.270 110 T C 1.791 176.533 174.700 0.070 0.000 1.068 110 T CA 1.329 63.460 62.100 0.052 0.000 1.131 110 T CB -0.170 68.705 68.868 0.012 0.000 0.871 110 T HN 0.426 nan 8.240 nan 0.000 0.479 111 A N 0.095 122.994 122.820 0.130 0.000 2.238 111 A HA 0.553 4.873 4.320 0.001 0.000 0.208 111 A C 1.947 179.665 177.584 0.223 0.000 1.177 111 A CA 0.903 53.030 52.037 0.150 0.000 0.804 111 A CB -0.510 18.595 19.000 0.175 0.000 0.823 111 A HN 0.639 nan 8.150 nan 0.000 0.482 112 G N -2.124 106.803 108.800 0.212 0.000 2.316 112 G HA2 0.164 4.125 3.960 0.001 0.000 0.203 112 G HA3 0.164 4.125 3.960 0.001 0.000 0.203 112 G C 0.518 175.525 174.900 0.178 0.000 0.999 112 G CA 0.009 45.222 45.100 0.187 0.000 0.649 112 G HN 1.438 nan 8.290 nan 0.000 0.489 113 A N 0.616 123.557 122.820 0.203 0.000 2.386 113 A HA 0.671 4.991 4.320 0.001 0.000 0.248 113 A C 1.311 178.908 177.584 0.021 0.000 1.082 113 A CA 1.204 53.260 52.037 0.033 0.000 0.789 113 A CB 0.545 19.451 19.000 -0.158 0.000 1.025 113 A HN 1.048 nan 8.150 nan 0.000 0.490 114 K N 0.114 120.502 120.400 -0.020 0.000 2.308 114 K HA 0.233 4.554 4.320 0.001 0.000 0.197 114 K C 0.245 176.835 176.600 -0.016 0.000 1.049 114 K CA 0.726 57.008 56.287 -0.009 0.000 0.991 114 K CB 0.168 32.659 32.500 -0.014 0.000 0.836 114 K HN 0.511 nan 8.250 nan 0.000 0.500 115 K N 0.420 120.790 120.400 -0.051 0.000 2.536 115 K HA 0.464 4.785 4.320 0.001 0.000 0.269 115 K C -1.749 174.800 176.600 -0.086 0.000 0.965 115 K CA -1.036 55.224 56.287 -0.045 0.000 0.860 115 K CB 2.997 35.466 32.500 -0.052 0.000 1.423 115 K HN -0.135 nan 8.250 nan 0.000 0.438 116 V N 1.320 121.205 119.914 -0.049 0.000 2.876 116 V HA 0.484 4.604 4.120 0.001 0.000 0.312 116 V C -1.135 174.941 176.094 -0.031 0.000 1.085 116 V CA -0.910 61.350 62.300 -0.066 0.000 0.945 116 V CB 2.113 33.938 31.823 0.004 0.000 1.017 116 V HN 0.455 nan 8.190 nan 0.000 0.428 117 V N 4.847 124.734 119.914 -0.045 0.000 2.357 117 V HA 0.394 4.514 4.120 0.001 0.000 0.281 117 V C -0.032 176.087 176.094 0.041 0.000 1.015 117 V CA -0.400 61.896 62.300 -0.006 0.000 0.827 117 V CB 1.409 33.203 31.823 -0.048 0.000 1.018 117 V HN 0.891 nan 8.190 nan 0.000 0.432 118 M N 2.942 122.596 119.600 0.091 0.000 2.228 118 M HA 0.226 4.706 4.480 0.001 0.000 0.351 118 M C 1.228 177.624 176.300 0.160 0.000 1.233 118 M CA 0.004 55.379 55.300 0.126 0.000 1.129 118 M CB 0.442 33.125 32.600 0.138 0.000 1.604 118 M HN 0.657 nan 8.290 nan 0.000 0.457 119 T N -1.044 113.620 114.554 0.184 0.000 3.272 119 T HA 0.379 4.730 4.350 0.001 0.000 0.250 119 T C 0.517 175.386 174.700 0.280 0.000 1.082 119 T CA -0.048 62.237 62.100 0.308 0.000 0.968 119 T CB -0.542 68.489 68.868 0.272 0.000 1.015 119 T HN 0.868 nan 8.240 nan 0.000 0.563 120 G N 1.361 110.277 108.800 0.194 0.000 2.672 120 G HA2 0.635 4.595 3.960 0.001 0.000 0.292 120 G HA3 0.635 4.595 3.960 0.001 0.000 0.292 120 G C -2.942 172.031 174.900 0.122 0.000 1.375 120 G CA -1.750 43.421 45.100 0.118 0.000 0.890 120 G HN -0.092 nan 8.290 nan 0.000 0.476 121 P HA 0.100 nan 4.420 nan 0.000 0.327 121 P C 0.087 177.422 177.300 0.059 0.000 1.414 121 P CA 0.591 63.734 63.100 0.071 0.000 0.823 121 P CB 0.911 32.637 31.700 0.042 0.000 1.899 122 K N -1.386 119.041 120.400 0.045 0.000 2.554 122 K HA 0.144 4.465 4.320 0.001 0.000 0.211 122 K C -0.057 176.561 176.600 0.030 0.000 1.226 122 K CA 0.066 56.374 56.287 0.035 0.000 1.025 122 K CB 0.545 33.070 32.500 0.042 0.000 1.021 122 K HN 0.504 nan 8.250 nan 0.000 0.600 123 D N -1.869 118.551 120.400 0.032 0.000 2.958 123 D HA 0.039 4.680 4.640 0.001 0.000 0.306 123 D C 0.015 176.326 176.300 0.019 0.000 1.226 123 D CA -0.677 53.338 54.000 0.026 0.000 1.032 123 D CB -0.281 40.539 40.800 0.033 0.000 1.400 123 D HN -0.225 nan 8.370 nan 0.000 0.587 124 N N -1.261 117.448 118.700 0.016 0.000 2.609 124 N HA -0.008 4.733 4.740 0.001 0.000 0.190 124 N C -0.253 175.263 175.510 0.010 0.000 1.157 124 N CA 0.389 53.443 53.050 0.008 0.000 0.918 124 N CB -0.191 38.300 38.487 0.007 0.000 0.978 124 N HN 0.280 nan 8.380 nan 0.000 0.448 125 T N 3.316 117.885 114.554 0.025 0.000 2.866 125 T HA 0.014 4.364 4.350 0.001 0.000 0.293 125 T C -2.221 172.486 174.700 0.011 0.000 1.005 125 T CA -0.751 61.372 62.100 0.040 0.000 1.162 125 T CB 0.596 69.502 68.868 0.064 0.000 0.968 125 T HN 0.127 nan 8.240 nan 0.000 0.530 126 P HA 0.119 nan 4.420 nan 0.000 0.267 126 P C -0.601 176.582 177.300 -0.195 0.000 1.205 126 P CA 0.028 63.050 63.100 -0.130 0.000 0.765 126 P CB 0.466 32.124 31.700 -0.071 0.000 0.828 127 M N 3.327 122.723 119.600 -0.340 0.000 2.268 127 M HA 0.426 4.907 4.480 0.001 0.000 0.344 127 M C -0.602 175.423 176.300 -0.459 0.000 1.106 127 M CA -0.430 54.735 55.300 -0.225 0.000 1.010 127 M CB 0.954 33.498 32.600 -0.094 0.000 1.649 127 M HN 0.194 nan 8.290 nan 0.000 0.443 128 F N 1.791 121.805 119.950 0.107 0.000 2.520 128 F HA 0.636 5.164 4.527 0.001 0.000 0.322 128 F C -0.438 175.526 175.800 0.273 0.000 1.103 128 F CA -0.884 57.221 58.000 0.175 0.000 0.926 128 F CB 1.773 40.814 39.000 0.070 0.000 1.154 128 F HN 0.117 nan 8.300 nan 0.000 0.453 129 V N 3.098 123.267 119.914 0.425 0.000 2.483 129 V HA 0.291 4.411 4.120 0.001 0.000 0.297 129 V C -0.252 175.768 176.094 -0.124 0.000 1.027 129 V CA -1.336 61.064 62.300 0.168 0.000 0.855 129 V CB 1.801 33.654 31.823 0.049 0.000 0.995 129 V HN 0.637 nan 8.190 nan 0.000 0.424 130 K N 3.375 123.375 120.400 -0.667 0.000 2.472 130 K HA 0.385 4.705 4.320 0.001 0.000 0.280 130 K C 1.172 177.461 176.600 -0.519 0.000 1.028 130 K CA 1.446 57.001 56.287 -1.219 0.000 1.045 130 K CB 0.135 31.941 32.500 -1.156 0.000 0.902 130 K HN 1.113 nan 8.250 nan 0.000 0.478 131 G N 2.113 110.670 108.800 -0.405 0.000 2.194 131 G HA2 -0.290 3.670 3.960 0.001 0.000 0.236 131 G HA3 -0.290 3.670 3.960 0.001 0.000 0.236 131 G C 0.473 175.303 174.900 -0.117 0.000 0.987 131 G CA 0.341 45.318 45.100 -0.205 0.000 0.635 131 G HN 0.818 nan 8.290 nan 0.000 0.520 132 A N 0.582 123.347 122.820 -0.091 0.000 2.083 132 A HA 0.570 4.890 4.320 0.001 0.000 0.210 132 A C 1.277 178.893 177.584 0.053 0.000 2.137 132 A CA 1.377 53.404 52.037 -0.015 0.000 1.008 132 A CB 0.047 19.044 19.000 -0.006 0.000 1.306 132 A HN 1.116 nan 8.150 nan 0.000 0.632 133 N N -0.734 118.053 118.700 0.145 0.000 2.497 133 N HA 0.182 4.922 4.740 0.001 0.000 0.284 133 N C -0.102 175.701 175.510 0.489 0.000 1.459 133 N CA -0.349 52.853 53.050 0.254 0.000 0.899 133 N CB -0.093 38.516 38.487 0.203 0.000 1.316 133 N HN 0.137 nan 8.380 nan 0.000 0.500 134 F N 2.279 122.292 119.950 0.104 0.000 2.186 134 F HA -0.071 4.457 4.527 0.001 0.000 0.299 134 F C 1.417 177.290 175.800 0.120 0.000 1.090 134 F CA 1.106 59.098 58.000 -0.013 0.000 1.307 134 F CB -0.330 38.438 39.000 -0.387 0.000 1.019 134 F HN 0.193 nan 8.300 nan 0.000 0.489 135 D N -0.724 119.857 120.400 0.302 0.000 2.403 135 D HA -0.150 4.490 4.640 0.001 0.000 0.227 135 D C 1.192 177.630 176.300 0.231 0.000 0.995 135 D CA 0.713 54.861 54.000 0.246 0.000 0.928 135 D CB -0.642 40.254 40.800 0.159 0.000 0.887 135 D HN 0.173 nan 8.370 nan 0.000 0.529 136 K N -0.338 120.248 120.400 0.309 0.000 2.387 136 K HA 0.005 4.326 4.320 0.001 0.000 0.198 136 K C -0.073 176.755 176.600 0.381 0.000 1.022 136 K CA -0.550 55.924 56.287 0.311 0.000 1.128 136 K CB -0.175 32.520 32.500 0.326 0.000 0.853 136 K HN 0.283 nan 8.250 nan 0.000 0.523 137 Y N 2.272 122.612 120.300 0.066 0.000 2.569 137 Y HA 0.188 4.739 4.550 0.001 0.000 0.332 137 Y C 0.140 175.966 175.900 -0.125 0.000 1.120 137 Y CA -0.905 56.987 58.100 -0.345 0.000 1.416 137 Y CB 0.274 38.301 38.460 -0.723 0.000 1.210 137 Y HN 0.121 nan 8.280 nan 0.000 0.528 141 Q N 1.266 120.900 119.800 -0.276 0.000 2.414 141 Q HA 0.291 4.632 4.340 0.001 0.000 0.288 141 Q C 1.234 177.328 176.000 0.157 0.000 1.086 141 Q CA 1.024 56.853 55.803 0.044 0.000 0.943 141 Q CB 0.955 29.792 28.738 0.165 0.000 1.282 141 Q HN 0.418 nan 8.270 nan 0.000 0.438 142 D N 0.539 120.998 120.400 0.098 0.000 2.327 142 D HA 0.007 4.647 4.640 0.001 0.000 0.205 142 D C -0.037 176.311 176.300 0.080 0.000 0.989 142 D CA 0.585 54.632 54.000 0.079 0.000 0.873 142 D CB 0.332 41.160 40.800 0.047 0.000 0.955 142 D HN 0.398 nan 8.370 nan 0.000 0.515 143 I N 1.507 122.141 120.570 0.106 0.000 2.439 143 I HA 0.304 4.474 4.170 0.001 0.000 0.285 143 I C -0.482 175.726 176.117 0.152 0.000 1.021 143 I CA -1.073 60.291 61.300 0.106 0.000 1.091 143 I CB 2.171 40.229 38.000 0.097 0.000 1.242 143 I HN -0.104 nan 8.210 nan 0.000 0.439 144 V N 2.351 122.356 119.914 0.152 0.000 3.156 144 V HA 0.809 4.930 4.120 0.001 0.000 0.311 144 V C -0.625 175.567 176.094 0.163 0.000 1.208 144 V CA -0.609 61.824 62.300 0.221 0.000 1.063 144 V CB 2.033 34.072 31.823 0.360 0.000 1.098 144 V HN 0.645 nan 8.190 nan 0.000 0.452 145 S N 0.056 115.864 115.700 0.181 0.000 2.536 145 S HA 0.445 4.915 4.470 0.001 0.000 0.287 145 S C -0.038 174.660 174.600 0.163 0.000 1.101 145 S CA -0.498 57.789 58.200 0.145 0.000 0.950 145 S CB 1.622 64.888 63.200 0.111 0.000 1.056 145 S HN 0.989 nan 8.310 nan 0.000 0.481 146 N N 2.325 121.118 118.700 0.154 0.000 2.276 146 N HA 0.308 5.049 4.740 0.001 0.000 0.212 146 N C 0.716 176.325 175.510 0.164 0.000 1.127 146 N CA 0.537 53.654 53.050 0.113 0.000 0.834 146 N CB -0.062 38.380 38.487 -0.075 0.000 1.014 146 N HN 0.940 nan 8.380 nan 0.000 0.491 147 A N 0.316 123.250 122.820 0.190 0.000 6.088 147 A HA -0.244 4.076 4.320 0.001 0.000 0.261 147 A C 0.323 178.092 177.584 0.309 0.000 2.138 147 A CA 0.770 52.915 52.037 0.181 0.000 0.708 147 A CB -1.851 17.222 19.000 0.123 0.000 1.068 147 A HN 0.554 nan 8.150 nan 0.000 0.364 148 S N -1.606 114.228 115.700 0.223 0.000 2.745 148 S HA 0.520 4.991 4.470 0.001 0.000 0.292 148 S C 1.400 176.157 174.600 0.262 0.000 1.133 148 S CA 0.090 58.386 58.200 0.160 0.000 0.998 148 S CB 0.892 64.109 63.200 0.029 0.000 1.087 148 S HN 2.208 nan 8.310 nan 0.000 0.551 149 C N -0.389 118.954 119.300 0.072 0.000 2.446 149 C HA 0.033 4.494 4.460 0.001 0.000 0.277 149 C C 2.598 177.619 174.990 0.052 0.000 1.275 149 C CA 0.904 60.070 59.018 0.246 0.000 1.727 149 C CB -2.246 25.674 27.740 0.300 0.000 2.010 149 C HN 0.906 nan 8.230 nan 0.000 0.486 150 T N 1.524 116.083 114.554 0.009 0.000 2.737 150 T HA -0.121 4.230 4.350 0.001 0.000 0.265 150 T C 1.872 176.448 174.700 -0.206 0.000 1.038 150 T CA 2.298 64.281 62.100 -0.195 0.000 1.144 150 T CB -0.706 68.151 68.868 -0.018 0.000 0.866 150 T HN 0.640 nan 8.240 nan 0.000 0.434 151 T N 2.356 116.867 114.554 -0.071 0.000 2.881 151 T HA -0.054 4.296 4.350 0.001 0.000 0.270 151 T C 1.833 176.496 174.700 -0.062 0.000 1.068 151 T CA 0.678 62.747 62.100 -0.051 0.000 1.131 151 T CB -0.272 68.596 68.868 0.000 0.000 0.871 151 T HN 0.365 nan 8.240 nan 0.000 0.479 152 N N 0.103 118.775 118.700 -0.046 0.000 2.512 152 N HA -0.023 4.718 4.740 0.001 0.000 0.183 152 N C 1.858 177.292 175.510 -0.127 0.000 1.073 152 N CA 0.394 53.415 53.050 -0.047 0.000 0.911 152 N CB -0.052 38.460 38.487 0.041 0.000 0.964 152 N HN 0.397 nan 8.380 nan 0.000 0.447 153 C N -0.264 118.877 119.300 -0.265 0.000 2.543 153 C HA 0.171 4.632 4.460 0.001 0.000 0.289 153 C C 2.525 177.416 174.990 -0.165 0.000 1.368 153 C CA -0.128 58.710 59.018 -0.300 0.000 1.778 153 C CB -0.967 26.333 27.740 -0.733 0.000 2.155 153 C HN 0.280 nan 8.230 nan 0.000 0.529 154 L N 2.386 123.511 121.223 -0.163 0.000 2.046 154 L HA 0.134 4.475 4.340 0.001 0.000 0.208 154 L C 2.609 179.449 176.870 -0.050 0.000 1.077 154 L CA 2.547 57.338 54.840 -0.082 0.000 0.747 154 L CB -1.157 40.860 42.059 -0.071 0.000 0.896 154 L HN 0.418 nan 8.230 nan 0.000 0.432 155 A N 0.205 122.992 122.820 -0.055 0.000 1.851 155 A HA -0.129 4.191 4.320 0.001 0.000 0.216 155 A C 0.128 177.688 177.584 -0.040 0.000 1.195 155 A CA 2.022 54.035 52.037 -0.040 0.000 0.622 155 A CB -2.131 16.847 19.000 -0.038 0.000 0.831 155 A HN 0.437 nan 8.150 nan 0.000 0.444 156 P HA -0.138 nan 4.420 nan 0.000 0.216 156 P C 1.623 178.902 177.300 -0.034 0.000 1.150 156 P CA 1.020 64.090 63.100 -0.051 0.000 0.837 156 P CB -0.047 31.618 31.700 -0.058 0.000 0.786 157 L N -0.454 120.759 121.223 -0.016 0.000 2.068 157 L HA 0.099 4.439 4.340 0.001 0.000 0.204 157 L C 2.254 179.124 176.870 -0.000 0.000 1.076 157 L CA 1.777 56.620 54.840 0.004 0.000 0.753 157 L CB -1.473 40.619 42.059 0.054 0.000 0.910 157 L HN -0.139 nan 8.230 nan 0.000 0.439 158 A N -0.761 122.061 122.820 0.002 0.000 2.076 158 A HA -0.251 4.069 4.320 0.001 0.000 0.220 158 A C 2.404 179.985 177.584 -0.005 0.000 1.160 158 A CA 1.966 54.007 52.037 0.007 0.000 0.653 158 A CB -0.599 18.402 19.000 0.002 0.000 0.801 158 A HN 0.516 nan 8.150 nan 0.000 0.455 159 K N -0.697 119.689 120.400 -0.022 0.000 2.098 159 K HA 0.030 4.350 4.320 0.001 0.000 0.203 159 K C 1.791 178.356 176.600 -0.058 0.000 1.051 159 K CA 1.062 57.328 56.287 -0.036 0.000 0.957 159 K CB -0.076 32.400 32.500 -0.040 0.000 0.738 159 K HN 0.286 nan 8.250 nan 0.000 0.447 160 V N 1.788 121.662 119.914 -0.065 0.000 2.427 160 V HA -0.235 3.885 4.120 0.001 0.000 0.248 160 V C 2.159 178.187 176.094 -0.110 0.000 1.051 160 V CA 1.164 63.403 62.300 -0.102 0.000 1.048 160 V CB -0.296 31.462 31.823 -0.107 0.000 0.666 160 V HN 0.270 nan 8.190 nan 0.000 0.456 161 I N 0.509 121.063 120.570 -0.026 0.000 2.286 161 I HA -0.121 4.050 4.170 0.001 0.000 0.245 161 I C 2.249 178.392 176.117 0.044 0.000 1.104 161 I CA 1.340 62.690 61.300 0.083 0.000 1.397 161 I CB -1.556 36.516 38.000 0.120 0.000 1.072 161 I HN 0.368 nan 8.210 nan 0.000 0.417 162 N N 1.304 120.004 118.700 -0.001 0.000 2.062 162 N HA -0.191 4.549 4.740 0.001 0.000 0.191 162 N C 1.427 176.892 175.510 -0.075 0.000 1.042 162 N CA 1.670 54.714 53.050 -0.010 0.000 0.845 162 N CB -0.141 38.340 38.487 -0.010 0.000 1.024 162 N HN 0.146 nan 8.380 nan 0.000 0.424 163 D N -0.535 119.800 120.400 -0.109 0.000 2.228 163 D HA -0.122 4.519 4.640 0.001 0.000 0.203 163 D C 1.238 177.387 176.300 -0.251 0.000 0.988 163 D CA 1.068 54.981 54.000 -0.145 0.000 0.864 163 D CB -0.363 40.358 40.800 -0.133 0.000 0.928 163 D HN 0.464 nan 8.370 nan 0.000 0.469 164 N N -1.564 116.877 118.700 -0.432 0.000 2.368 164 N HA 0.066 4.806 4.740 0.001 0.000 0.178 164 N C 0.611 175.561 175.510 -0.932 0.000 1.021 164 N CA 0.462 52.998 53.050 -0.856 0.000 0.875 164 N CB 0.256 37.875 38.487 -1.446 0.000 1.020 164 N HN 0.108 nan 8.380 nan 0.000 0.433 165 F N -0.769 119.168 119.950 -0.022 0.000 2.798 165 F HA 0.462 4.989 4.527 0.001 0.000 0.328 165 F C 0.715 176.516 175.800 0.001 0.000 1.098 165 F CA -0.384 57.611 58.000 -0.009 0.000 1.172 165 F CB 0.359 39.356 39.000 -0.004 0.000 1.072 165 F HN -0.125 nan 8.300 nan 0.000 0.555 166 G N 2.353 111.210 108.800 0.094 0.000 3.138 166 G HA2 -0.227 3.734 3.960 0.001 0.000 0.685 166 G HA3 -0.227 3.734 3.960 0.001 0.000 0.685 166 G C -0.780 174.181 174.900 0.102 0.000 0.995 166 G CA -0.810 44.333 45.100 0.072 0.000 0.849 166 G HN 0.262 nan 8.290 nan 0.000 0.537 167 I N 3.399 124.014 120.570 0.074 0.000 2.312 167 I HA 0.282 4.452 4.170 0.001 0.000 0.290 167 I C 1.591 177.744 176.117 0.060 0.000 1.008 167 I CA -0.844 60.502 61.300 0.077 0.000 1.226 167 I CB 1.216 39.255 38.000 0.064 0.000 1.371 167 I HN 0.536 nan 8.210 nan 0.000 0.468 168 I N 5.175 125.785 120.570 0.067 0.000 2.296 168 I HA -0.061 4.110 4.170 0.001 0.000 0.242 168 I C 0.469 176.615 176.117 0.049 0.000 1.087 168 I CA 0.960 62.291 61.300 0.052 0.000 1.393 168 I CB 0.128 38.159 38.000 0.051 0.000 1.093 168 I HN 0.619 nan 8.210 nan 0.000 0.421 169 E N -0.093 120.146 120.200 0.066 0.000 2.390 169 E HA 0.648 4.999 4.350 0.001 0.000 0.280 169 E C -0.862 175.787 176.600 0.082 0.000 0.992 169 E CA -1.043 55.395 56.400 0.064 0.000 0.790 169 E CB 1.931 31.667 29.700 0.060 0.000 1.248 169 E HN 0.049 nan 8.360 nan 0.000 0.447 170 G N 1.113 109.952 108.800 0.065 0.000 2.696 170 G HA2 0.603 4.563 3.960 0.001 0.000 0.295 170 G HA3 0.603 4.563 3.960 0.001 0.000 0.295 170 G C -1.587 173.340 174.900 0.046 0.000 1.398 170 G CA -0.819 44.317 45.100 0.061 0.000 0.920 170 G HN 0.351 nan 8.290 nan 0.000 0.492 171 L N 1.959 123.207 121.223 0.041 0.000 2.381 171 L HA 0.611 4.951 4.340 0.001 0.000 0.274 171 L C -0.080 176.799 176.870 0.014 0.000 0.988 171 L CA -0.697 54.160 54.840 0.029 0.000 0.824 171 L CB 2.248 44.333 42.059 0.043 0.000 1.263 171 L HN 0.497 nan 8.230 nan 0.000 0.410 172 M N 2.441 122.045 119.600 0.007 0.000 2.578 172 M HA 0.574 5.054 4.480 0.001 0.000 0.321 172 M C -1.287 175.017 176.300 0.007 0.000 1.182 172 M CA -0.050 55.252 55.300 0.003 0.000 0.965 172 M CB 2.157 34.756 32.600 -0.003 0.000 1.694 172 M HN 0.503 nan 8.290 nan 0.000 0.461 173 T N 2.008 116.575 114.554 0.022 0.000 2.921 173 T HA 0.376 4.727 4.350 0.001 0.000 0.297 173 T C -1.192 173.549 174.700 0.070 0.000 1.013 173 T CA -0.355 61.776 62.100 0.051 0.000 0.990 173 T CB 1.699 70.635 68.868 0.114 0.000 1.023 173 T HN 0.732 nan 8.240 nan 0.000 0.447 174 T N 2.650 117.259 114.554 0.091 0.000 2.792 174 T HA 0.537 4.887 4.350 0.001 0.000 0.280 174 T C -0.572 174.238 174.700 0.184 0.000 0.990 174 T CA -0.473 61.713 62.100 0.143 0.000 0.960 174 T CB 0.509 69.498 68.868 0.201 0.000 0.939 174 T HN 0.328 nan 8.240 nan 0.000 0.439 175 V N 7.435 127.435 119.914 0.143 0.000 2.339 175 V HA 0.306 4.426 4.120 0.001 0.000 0.261 175 V C 0.492 176.659 176.094 0.122 0.000 1.058 175 V CA -0.698 61.690 62.300 0.146 0.000 0.897 175 V CB -0.081 31.771 31.823 0.049 0.000 1.052 175 V HN 0.809 nan 8.190 nan 0.000 0.480 176 H N 3.313 122.418 119.070 0.058 0.000 2.463 176 H HA 0.668 5.225 4.556 0.001 0.000 0.332 176 H C 0.216 175.553 175.328 0.015 0.000 1.127 176 H CA -0.186 55.871 56.048 0.016 0.000 1.238 176 H CB 2.094 31.880 29.762 0.041 0.000 1.478 176 H HN 0.696 nan 8.280 nan 0.000 0.499 177 A N 3.218 125.806 122.820 -0.388 0.000 2.366 177 A HA 0.197 4.517 4.320 0.001 0.000 0.250 177 A C 0.285 177.849 177.584 -0.033 0.000 1.099 177 A CA -0.248 51.674 52.037 -0.191 0.000 0.794 177 A CB 0.019 18.869 19.000 -0.249 0.000 1.056 177 A HN 0.756 nan 8.150 nan 0.000 0.499 178 T N 1.082 115.637 114.554 0.002 0.000 2.918 178 T HA 0.497 4.847 4.350 0.001 0.000 0.302 178 T C 0.619 175.350 174.700 0.051 0.000 1.045 178 T CA 0.596 62.724 62.100 0.047 0.000 1.114 178 T CB 0.571 69.455 68.868 0.028 0.000 0.965 178 T HN 1.015 nan 8.240 nan 0.000 0.540 179 T N -1.722 112.875 114.554 0.073 0.000 2.864 179 T HA 0.665 5.016 4.350 0.001 0.000 0.289 179 T C 1.491 176.215 174.700 0.040 0.000 1.082 179 T CA -0.440 61.697 62.100 0.062 0.000 1.009 179 T CB 1.292 70.215 68.868 0.092 0.000 1.234 179 T HN 0.439 nan 8.240 nan 0.000 0.526 180 A N 0.738 123.576 122.820 0.029 0.000 2.084 180 A HA -0.046 4.275 4.320 0.001 0.000 0.221 180 A C 2.312 179.910 177.584 0.025 0.000 1.161 180 A CA 2.391 54.441 52.037 0.022 0.000 0.653 180 A CB -1.742 17.266 19.000 0.013 0.000 0.802 180 A HN 1.193 nan 8.150 nan 0.000 0.457 181 T N -2.692 111.878 114.554 0.026 0.000 3.035 181 T HA 0.042 4.392 4.350 0.001 0.000 0.268 181 T C 0.975 175.694 174.700 0.033 0.000 1.109 181 T CA 0.754 62.870 62.100 0.027 0.000 1.119 181 T CB -0.178 68.703 68.868 0.021 0.000 0.900 181 T HN 0.613 nan 8.240 nan 0.000 0.503 182 Q N 0.620 120.441 119.800 0.035 0.000 2.222 182 Q HA 0.506 4.846 4.340 0.001 0.000 0.211 182 Q C -0.349 175.669 176.000 0.029 0.000 1.013 182 Q CA -0.609 55.215 55.803 0.035 0.000 0.993 182 Q CB 0.817 29.579 28.738 0.041 0.000 1.151 182 Q HN 0.337 nan 8.270 nan 0.000 0.544 183 K N -0.191 120.224 120.400 0.025 0.000 2.375 183 K HA 0.246 4.566 4.320 0.001 0.000 0.249 183 K C 0.570 177.179 176.600 0.015 0.000 0.942 183 K CA -0.289 56.009 56.287 0.018 0.000 0.806 183 K CB 1.777 34.283 32.500 0.011 0.000 1.227 183 K HN 0.747 nan 8.250 nan 0.000 0.430 184 T N -2.245 112.317 114.554 0.014 0.000 2.821 184 T HA -0.064 4.286 4.350 0.001 0.000 0.267 184 T C 1.112 175.816 174.700 0.006 0.000 1.046 184 T CA 1.068 63.175 62.100 0.011 0.000 1.139 184 T CB -0.383 68.492 68.868 0.011 0.000 0.871 184 T HN 0.482 nan 8.240 nan 0.000 0.454 185 V N -2.201 117.714 119.914 0.002 0.000 3.130 185 V HA 0.571 4.691 4.120 0.001 0.000 0.310 185 V C -1.622 174.466 176.094 -0.010 0.000 1.158 185 V CA -1.584 60.714 62.300 -0.003 0.000 1.029 185 V CB 1.612 33.432 31.823 -0.005 0.000 1.057 185 V HN -0.046 nan 8.190 nan 0.000 0.436 186 D N 2.207 122.597 120.400 -0.017 0.000 2.659 186 D HA 0.442 5.082 4.640 0.001 0.000 0.264 186 D C 0.435 176.709 176.300 -0.044 0.000 1.329 186 D CA 1.927 55.909 54.000 -0.031 0.000 0.963 186 D CB 0.264 41.041 40.800 -0.038 0.000 1.136 186 D HN 1.135 nan 8.370 nan 0.000 0.554 187 G N 1.898 110.668 108.800 -0.050 0.000 2.798 187 G HA2 0.623 4.583 3.960 0.001 0.000 0.286 187 G HA3 0.623 4.583 3.960 0.001 0.000 0.286 187 G C -2.849 171.989 174.900 -0.104 0.000 1.389 187 G CA -1.286 43.776 45.100 -0.062 0.000 0.894 187 G HN 0.136 nan 8.290 nan 0.000 0.488 188 P HA 0.330 nan 4.420 nan 0.000 0.271 188 P C -0.374 176.822 177.300 -0.174 0.000 1.226 188 P CA 0.032 62.979 63.100 -0.255 0.000 0.765 188 P CB 1.540 33.107 31.700 -0.221 0.000 0.835 189 S N 2.097 117.670 115.700 -0.211 0.000 2.512 189 S HA 0.176 4.647 4.470 0.001 0.000 0.161 189 S C 0.693 175.337 174.600 0.073 0.000 1.383 189 S CA -0.423 57.777 58.200 0.000 0.000 1.248 189 S CB -0.894 62.328 63.200 0.038 0.000 1.488 189 S HN 0.371 nan 8.310 nan 0.000 0.382 190 H N 1.610 120.750 119.070 0.118 0.000 2.444 190 H HA -0.107 4.449 4.556 0.001 0.000 0.294 190 H C 1.411 176.887 175.328 0.247 0.000 1.125 190 H CA 1.765 57.928 56.048 0.191 0.000 1.230 190 H CB 0.059 29.892 29.762 0.119 0.000 1.361 190 H HN 0.408 nan 8.280 nan 0.000 0.508 191 K N 0.090 120.654 120.400 0.274 0.000 2.493 191 K HA 0.063 4.383 4.320 0.001 0.000 0.207 191 K C -0.418 176.248 176.600 0.110 0.000 1.033 191 K CA 0.204 56.587 56.287 0.159 0.000 1.161 191 K CB 0.778 33.342 32.500 0.106 0.000 0.873 191 K HN 0.173 nan 8.250 nan 0.000 0.491 192 D N -1.058 119.450 120.400 0.181 0.000 3.204 192 D HA -0.015 4.625 4.640 0.001 0.000 0.220 192 D C 0.149 176.595 176.300 0.244 0.000 1.451 192 D CA -0.363 53.714 54.000 0.128 0.000 1.183 192 D CB -0.575 40.269 40.800 0.072 0.000 1.348 192 D HN -0.140 nan 8.370 nan 0.000 0.664 193 W N 1.797 123.087 121.300 -0.017 0.000 2.274 193 W HA -0.193 4.467 4.660 0.001 0.000 0.314 193 W C 2.100 178.607 176.519 -0.020 0.000 1.254 193 W CA 1.288 58.617 57.345 -0.026 0.000 1.265 193 W CB -0.705 28.743 29.460 -0.020 0.000 1.141 193 W HN 0.403 nan 8.180 nan 0.000 0.505 194 R N -1.063 119.568 120.500 0.218 0.000 2.090 194 R HA -0.019 4.322 4.340 0.001 0.000 0.228 194 R C 2.502 178.853 176.300 0.085 0.000 1.110 194 R CA 1.305 57.479 56.100 0.124 0.000 0.973 194 R CB -1.211 29.142 30.300 0.089 0.000 0.869 194 R HN 0.243 nan 8.270 nan 0.000 0.440 195 G N 0.274 109.123 108.800 0.081 0.000 2.498 195 G HA2 -0.179 3.782 3.960 0.001 0.000 0.219 195 G HA3 -0.179 3.782 3.960 0.001 0.000 0.219 195 G C 1.278 176.206 174.900 0.048 0.000 1.119 195 G CA 0.741 45.876 45.100 0.059 0.000 0.766 195 G HN 0.452 nan 8.290 nan 0.000 0.552 196 G N -0.080 108.746 108.800 0.043 0.000 2.777 196 G HA2 0.065 4.026 3.960 0.001 0.000 0.211 196 G HA3 0.065 4.026 3.960 0.001 0.000 0.211 196 G C 0.896 175.795 174.900 -0.000 0.000 1.149 196 G CA -0.517 44.588 45.100 0.008 0.000 0.785 196 G HN 0.184 nan 8.290 nan 0.000 0.536 197 R N 0.976 121.485 120.500 0.015 0.000 2.543 197 R HA 0.205 4.546 4.340 0.001 0.000 0.277 197 R C 0.837 177.146 176.300 0.016 0.000 1.074 197 R CA -0.347 55.760 56.100 0.012 0.000 1.076 197 R CB 0.098 30.414 30.300 0.026 0.000 0.993 197 R HN 0.084 nan 8.270 nan 0.000 0.459 198 G N 1.614 110.419 108.800 0.008 0.000 2.280 198 G HA2 -0.007 3.954 3.960 0.001 0.000 0.273 198 G HA3 -0.007 3.954 3.960 0.001 0.000 0.273 198 G C 1.223 176.135 174.900 0.019 0.000 0.778 198 G CA 0.464 45.571 45.100 0.011 0.000 1.067 198 G HN 0.748 nan 8.290 nan 0.000 0.325 199 A N 3.064 125.898 122.820 0.022 0.000 1.892 199 A HA -0.146 4.175 4.320 0.001 0.000 0.218 199 A C 2.778 180.377 177.584 0.025 0.000 1.188 199 A CA 2.578 54.632 52.037 0.029 0.000 0.631 199 A CB -0.603 18.414 19.000 0.028 0.000 0.822 199 A HN 1.507 nan 8.150 nan 0.000 0.447 200 S N -0.938 114.772 115.700 0.017 0.000 2.481 200 S HA -0.120 4.351 4.470 0.001 0.000 0.231 200 S C 1.648 176.255 174.600 0.012 0.000 0.996 200 S CA 1.222 59.429 58.200 0.012 0.000 0.942 200 S CB -0.307 62.898 63.200 0.007 0.000 0.768 200 S HN 0.708 nan 8.310 nan 0.000 0.520 201 Q N 0.550 120.358 119.800 0.014 0.000 2.396 201 Q HA 0.316 4.657 4.340 0.001 0.000 0.209 201 Q C -0.049 175.961 176.000 0.017 0.000 0.906 201 Q CA 0.144 55.955 55.803 0.012 0.000 0.927 201 Q CB 0.242 28.986 28.738 0.009 0.000 1.069 201 Q HN 0.547 nan 8.270 nan 0.000 0.523 202 N N 0.293 119.009 118.700 0.026 0.000 2.381 202 N HA 0.423 5.163 4.740 0.001 0.000 0.294 202 N C -1.063 174.477 175.510 0.050 0.000 1.216 202 N CA -0.543 52.529 53.050 0.037 0.000 0.803 202 N CB 2.014 40.528 38.487 0.046 0.000 1.372 202 N HN -0.046 nan 8.380 nan 0.000 0.500 203 I N 2.079 122.685 120.570 0.061 0.000 2.328 203 I HA 0.344 4.514 4.170 0.001 0.000 0.287 203 I C -0.291 175.916 176.117 0.150 0.000 1.012 203 I CA -0.422 60.931 61.300 0.089 0.000 1.195 203 I CB 0.743 38.763 38.000 0.033 0.000 1.350 203 I HN 0.237 nan 8.210 nan 0.000 0.464 204 I N 8.678 129.352 120.570 0.174 0.000 2.328 204 I HA 0.325 4.496 4.170 0.001 0.000 0.287 204 I C -2.383 173.825 176.117 0.152 0.000 1.012 204 I CA -2.162 59.228 61.300 0.151 0.000 1.195 204 I CB 1.203 39.261 38.000 0.096 0.000 1.350 204 I HN 0.185 nan 8.210 nan 0.000 0.464 205 P HA 0.094 nan 4.420 nan 0.000 0.267 205 P C -0.480 176.747 177.300 -0.122 0.000 1.209 205 P CA 0.261 63.294 63.100 -0.111 0.000 0.763 205 P CB 0.788 32.455 31.700 -0.055 0.000 0.816 206 S N 1.436 117.012 115.700 -0.207 0.000 2.549 206 S HA 0.547 5.018 4.470 0.001 0.000 0.280 206 S C -0.542 173.964 174.600 -0.157 0.000 1.109 206 S CA -0.573 57.548 58.200 -0.130 0.000 0.905 206 S CB 0.846 64.000 63.200 -0.077 0.000 1.081 206 S HN 0.442 nan 8.310 nan 0.000 0.477 207 S N 2.376 118.008 115.700 -0.113 0.000 2.586 207 S HA 0.773 5.244 4.470 0.001 0.000 0.274 207 S C -0.287 174.258 174.600 -0.092 0.000 1.281 207 S CA -0.250 57.888 58.200 -0.104 0.000 1.035 207 S CB 0.946 64.096 63.200 -0.083 0.000 0.962 207 S HN 0.666 nan 8.310 nan 0.000 0.512 208 T N 1.076 115.580 114.554 -0.084 0.000 2.906 208 T HA 0.694 5.045 4.350 0.001 0.000 0.295 208 T C 0.678 175.346 174.700 -0.054 0.000 1.075 208 T CA -0.522 61.535 62.100 -0.072 0.000 1.005 208 T CB 1.683 70.508 68.868 -0.072 0.000 1.136 208 T HN 0.840 nan 8.240 nan 0.000 0.498 209 G N -0.539 108.233 108.800 -0.045 0.000 3.228 209 G HA2 0.421 4.381 3.960 0.001 0.000 0.245 209 G HA3 0.421 4.381 3.960 0.001 0.000 0.245 209 G C 1.302 176.185 174.900 -0.028 0.000 1.051 209 G CA 0.345 45.425 45.100 -0.033 0.000 0.809 209 G HN 0.846 nan 8.290 nan 0.000 0.531 210 A N 1.170 123.970 122.820 -0.033 0.000 1.972 210 A HA 0.262 4.582 4.320 0.001 0.000 0.219 210 A C 2.672 180.239 177.584 -0.027 0.000 1.169 210 A CA 2.219 54.239 52.037 -0.029 0.000 0.635 210 A CB -0.466 18.512 19.000 -0.037 0.000 0.810 210 A HN 0.669 nan 8.150 nan 0.000 0.446 211 A N 0.346 123.150 122.820 -0.027 0.000 1.841 211 A HA -0.137 4.184 4.320 0.001 0.000 0.214 211 A C 2.103 179.678 177.584 -0.017 0.000 1.195 211 A CA 1.676 53.700 52.037 -0.021 0.000 0.611 211 A CB -0.497 18.492 19.000 -0.018 0.000 0.835 211 A HN 0.541 nan 8.150 nan 0.000 0.443 212 K N 0.020 120.410 120.400 -0.017 0.000 2.020 212 K HA -0.133 4.187 4.320 0.001 0.000 0.212 212 K C 2.191 178.782 176.600 -0.015 0.000 1.050 212 K CA 1.328 57.606 56.287 -0.014 0.000 0.929 212 K CB -0.582 31.908 32.500 -0.016 0.000 0.714 212 K HN 0.394 nan 8.250 nan 0.000 0.443 213 A N 1.556 124.366 122.820 -0.017 0.000 2.093 213 A HA -0.153 4.168 4.320 0.001 0.000 0.222 213 A C 2.370 179.943 177.584 -0.018 0.000 1.162 213 A CA 1.552 53.579 52.037 -0.017 0.000 0.655 213 A CB -0.843 18.149 19.000 -0.013 0.000 0.805 213 A HN 0.133 nan 8.150 nan 0.000 0.461 214 V N -0.584 119.319 119.914 -0.017 0.000 2.515 214 V HA -0.153 3.968 4.120 0.001 0.000 0.250 214 V C 2.643 178.729 176.094 -0.014 0.000 1.058 214 V CA 1.783 64.073 62.300 -0.016 0.000 1.064 214 V CB -1.046 30.767 31.823 -0.016 0.000 0.675 214 V HN 0.635 nan 8.190 nan 0.000 0.461 215 G N -0.437 108.355 108.800 -0.013 0.000 2.572 215 G HA2 -0.137 3.823 3.960 0.001 0.000 0.216 215 G HA3 -0.137 3.823 3.960 0.001 0.000 0.216 215 G C 1.589 176.479 174.900 -0.016 0.000 1.133 215 G CA 0.240 45.333 45.100 -0.011 0.000 0.791 215 G HN 0.489 nan 8.290 nan 0.000 0.538 216 K N 0.135 120.521 120.400 -0.024 0.000 2.186 216 K HA 0.052 4.372 4.320 0.001 0.000 0.202 216 K C 2.373 178.945 176.600 -0.047 0.000 1.052 216 K CA 1.170 57.435 56.287 -0.036 0.000 0.965 216 K CB 0.123 32.598 32.500 -0.043 0.000 0.746 216 K HN 0.360 nan 8.250 nan 0.000 0.457 217 V N -1.747 118.145 119.914 -0.036 0.000 3.590 217 V HA 0.219 4.340 4.120 0.001 0.000 0.265 217 V C 0.632 176.724 176.094 -0.003 0.000 1.239 217 V CA 0.255 62.538 62.300 -0.028 0.000 1.117 217 V CB -0.124 31.691 31.823 -0.012 0.000 0.818 217 V HN 0.064 nan 8.190 nan 0.000 0.451 218 L N 0.960 122.179 121.223 -0.007 0.000 2.470 218 L HA 0.414 4.754 4.340 0.001 0.000 0.256 218 L C -1.929 174.939 176.870 -0.004 0.000 1.357 218 L CA -1.371 53.468 54.840 -0.002 0.000 0.902 218 L CB 1.817 43.873 42.059 -0.005 0.000 1.121 218 L HN 0.038 nan 8.230 nan 0.000 0.507 219 P HA -0.270 nan 4.420 nan 0.000 0.218 219 P C 1.457 178.755 177.300 -0.002 0.000 1.152 219 P CA 1.484 64.581 63.100 -0.004 0.000 0.857 219 P CB 0.188 31.887 31.700 -0.002 0.000 0.787 220 E N -0.647 119.552 120.200 -0.001 0.000 2.097 220 E HA -0.194 4.156 4.350 0.001 0.000 0.196 220 E C 1.496 178.097 176.600 0.001 0.000 1.000 220 E CA 1.339 57.739 56.400 -0.001 0.000 0.804 220 E CB -1.236 28.462 29.700 -0.003 0.000 0.740 220 E HN 0.190 nan 8.360 nan 0.000 0.454 221 L N 1.863 123.086 121.223 0.001 0.000 2.599 221 L HA 0.102 4.442 4.340 0.001 0.000 0.230 221 L C 1.000 177.871 176.870 0.002 0.000 1.141 221 L CA 0.135 54.977 54.840 0.003 0.000 0.877 221 L CB -1.679 40.381 42.059 0.002 0.000 1.009 221 L HN 0.194 nan 8.230 nan 0.000 0.447 222 N N 0.982 119.681 118.700 -0.001 0.000 2.294 222 N HA -0.059 4.682 4.740 0.001 0.000 0.263 222 N C 1.285 176.795 175.510 -0.000 0.000 1.281 222 N CA 1.258 54.306 53.050 -0.003 0.000 0.846 222 N CB 0.531 39.015 38.487 -0.005 0.000 1.061 222 N HN 0.429 nan 8.380 nan 0.000 0.478 223 G N 3.467 112.266 108.800 -0.001 0.000 2.205 223 G HA2 -0.289 3.672 3.960 0.001 0.000 0.261 223 G HA3 -0.289 3.672 3.960 0.001 0.000 0.261 223 G C 0.815 175.719 174.900 0.006 0.000 0.980 223 G CA 0.508 45.609 45.100 0.001 0.000 0.632 223 G HN 0.695 nan 8.290 nan 0.000 0.533 224 K N -0.434 119.971 120.400 0.009 0.000 2.404 224 K HA 0.468 4.788 4.320 0.001 0.000 0.194 224 K C 0.608 177.220 176.600 0.020 0.000 1.023 224 K CA 0.348 56.645 56.287 0.017 0.000 1.094 224 K CB 0.410 32.922 32.500 0.020 0.000 0.841 224 K HN 0.427 nan 8.250 nan 0.000 0.523 225 L N -0.812 120.418 121.223 0.012 0.000 2.393 225 L HA 0.478 4.819 4.340 0.001 0.000 0.260 225 L C -0.375 176.497 176.870 0.003 0.000 1.002 225 L CA -0.806 54.040 54.840 0.011 0.000 0.818 225 L CB 2.414 44.477 42.059 0.008 0.000 1.369 225 L HN -0.232 nan 8.230 nan 0.000 0.412 226 T N -0.294 114.260 114.554 0.002 0.000 2.700 226 T HA 0.803 5.153 4.350 0.001 0.000 0.307 226 T C -1.153 173.540 174.700 -0.010 0.000 1.580 226 T CA 0.188 62.284 62.100 -0.008 0.000 0.992 226 T CB 1.999 70.862 68.868 -0.008 0.000 1.577 226 T HN 1.075 nan 8.240 nan 0.000 0.496 227 G N 0.749 109.535 108.800 -0.023 0.000 2.340 227 G HA2 0.588 4.548 3.960 0.001 0.000 0.299 227 G HA3 0.588 4.548 3.960 0.001 0.000 0.299 227 G C -1.690 173.175 174.900 -0.059 0.000 1.291 227 G CA -0.152 44.929 45.100 -0.031 0.000 0.841 227 G HN 1.036 nan 8.290 nan 0.000 0.500 228 M N -1.321 118.230 119.600 -0.082 0.000 2.779 228 M HA 0.969 5.449 4.480 0.001 0.000 0.277 228 M C -0.389 175.806 176.300 -0.175 0.000 1.284 228 M CA -0.853 54.357 55.300 -0.151 0.000 0.801 228 M CB 1.499 33.968 32.600 -0.218 0.000 1.712 228 M HN 1.803 nan 8.290 nan 0.000 0.453 229 A N 0.057 122.719 122.820 -0.264 0.000 2.479 229 A HA 0.935 5.256 4.320 0.001 0.000 0.296 229 A C -1.977 175.372 177.584 -0.393 0.000 1.121 229 A CA -0.576 51.339 52.037 -0.202 0.000 0.743 229 A CB 1.318 20.265 19.000 -0.088 0.000 1.323 229 A HN 0.689 nan 8.150 nan 0.000 0.415 230 F N 1.119 121.092 119.950 0.038 0.000 2.499 230 F HA 0.466 4.993 4.527 0.001 0.000 0.333 230 F C 0.486 176.322 175.800 0.060 0.000 1.138 230 F CA -0.468 57.554 58.000 0.037 0.000 0.945 230 F CB 1.831 40.845 39.000 0.024 0.000 1.181 230 F HN 0.407 nan 8.300 nan 0.000 0.435 231 R N 3.270 123.900 120.500 0.217 0.000 2.234 231 R HA 0.569 4.910 4.340 0.001 0.000 0.324 231 R C -0.677 175.709 176.300 0.144 0.000 1.054 231 R CA -0.342 55.859 56.100 0.169 0.000 0.912 231 R CB 1.217 31.590 30.300 0.123 0.000 1.030 231 R HN 0.514 nan 8.270 nan 0.000 0.455 232 V N 1.139 121.119 119.914 0.110 0.000 2.919 232 V HA 0.546 4.666 4.120 0.001 0.000 0.316 232 V C -2.367 173.752 176.094 0.041 0.000 1.077 232 V CA -2.867 59.474 62.300 0.069 0.000 0.977 232 V CB 2.008 33.862 31.823 0.053 0.000 1.039 232 V HN 0.466 nan 8.190 nan 0.000 0.441 233 P HA 0.205 nan 4.420 nan 0.000 0.238 233 P C -0.188 177.114 177.300 0.003 0.000 1.729 233 P CA 0.572 63.681 63.100 0.015 0.000 1.055 233 P CB -0.833 30.874 31.700 0.011 0.000 1.980 234 T N -1.826 112.725 114.554 -0.004 0.000 2.903 234 T HA 0.517 4.867 4.350 0.001 0.000 0.299 234 T C -2.464 172.217 174.700 -0.032 0.000 1.093 234 T CA -2.192 59.896 62.100 -0.019 0.000 1.002 234 T CB 2.264 71.121 68.868 -0.019 0.000 1.127 234 T HN -0.197 nan 8.240 nan 0.000 0.488 235 P HA 0.239 nan 4.420 nan 0.000 0.230 235 P C -0.013 177.247 177.300 -0.066 0.000 1.168 235 P CA 0.515 63.585 63.100 -0.050 0.000 0.793 235 P CB 0.145 31.810 31.700 -0.059 0.000 0.851 236 N N -1.325 117.327 118.700 -0.079 0.000 3.046 236 N HA 0.367 5.107 4.740 0.001 0.000 0.243 236 N C -1.787 173.671 175.510 -0.087 0.000 1.452 236 N CA -0.088 52.911 53.050 -0.085 0.000 0.882 236 N CB 1.429 39.878 38.487 -0.064 0.000 1.425 236 N HN -0.115 nan 8.380 nan 0.000 0.517 237 V N -0.673 119.178 119.914 -0.104 0.000 3.480 237 V HA -0.020 4.101 4.120 0.001 0.000 0.494 237 V C -1.069 174.923 176.094 -0.170 0.000 0.682 237 V CA 0.356 62.599 62.300 -0.095 0.000 2.039 237 V CB -2.084 29.764 31.823 0.043 0.000 2.474 237 V HN 0.699 nan 8.190 nan 0.000 0.505 238 S N 3.974 119.409 115.700 -0.441 0.000 2.726 238 S HA 0.974 5.445 4.470 0.001 0.000 0.308 238 S C -0.129 174.241 174.600 -0.384 0.000 1.115 238 S CA -0.309 57.600 58.200 -0.486 0.000 0.965 238 S CB 2.177 64.921 63.200 -0.759 0.000 1.145 238 S HN 2.221 nan 8.310 nan 0.000 0.532 239 V N 1.448 121.236 119.914 -0.209 0.000 2.808 239 V HA 0.697 4.817 4.120 0.001 0.000 0.308 239 V C -1.047 175.032 176.094 -0.024 0.000 1.099 239 V CA -0.744 61.409 62.300 -0.246 0.000 0.920 239 V CB 1.896 33.165 31.823 -0.923 0.000 1.014 239 V HN 0.907 nan 8.190 nan 0.000 0.425 240 V N 2.671 122.606 119.914 0.035 0.000 2.539 240 V HA 0.749 4.870 4.120 0.001 0.000 0.292 240 V C -0.546 175.498 176.094 -0.083 0.000 1.045 240 V CA -0.243 62.073 62.300 0.028 0.000 0.945 240 V CB 1.675 33.513 31.823 0.025 0.000 0.993 240 V HN 0.946 nan 8.190 nan 0.000 0.464 241 D N 3.826 124.198 120.400 -0.046 0.000 2.464 241 D HA 0.435 5.076 4.640 0.001 0.000 0.243 241 D C -0.987 175.294 176.300 -0.032 0.000 1.104 241 D CA -0.230 53.733 54.000 -0.062 0.000 0.883 241 D CB 1.308 42.081 40.800 -0.044 0.000 1.050 241 D HN 0.684 nan 8.370 nan 0.000 0.524 242 L N 3.693 124.899 121.223 -0.029 0.000 2.262 242 L HA 0.488 4.828 4.340 0.001 0.000 0.288 242 L C -0.553 176.297 176.870 -0.033 0.000 1.035 242 L CA -0.078 54.755 54.840 -0.012 0.000 0.820 242 L CB 1.278 43.347 42.059 0.017 0.000 1.204 242 L HN 0.254 nan 8.230 nan 0.000 0.424 243 T N 5.491 120.014 114.554 -0.052 0.000 2.743 243 T HA 0.669 5.020 4.350 0.001 0.000 0.292 243 T C -0.458 174.202 174.700 -0.067 0.000 0.972 243 T CA -0.398 61.624 62.100 -0.129 0.000 0.967 243 T CB 0.860 69.632 68.868 -0.161 0.000 0.926 243 T HN 0.488 nan 8.240 nan 0.000 0.459 244 V N 1.590 121.462 119.914 -0.070 0.000 3.078 244 V HA 0.702 4.823 4.120 0.001 0.000 0.311 244 V C -0.816 175.383 176.094 0.174 0.000 1.138 244 V CA -1.617 60.721 62.300 0.063 0.000 1.007 244 V CB 2.130 33.993 31.823 0.067 0.000 1.045 244 V HN 0.733 nan 8.190 nan 0.000 0.432 245 R N 2.426 123.071 120.500 0.242 0.000 2.346 245 R HA 0.750 5.091 4.340 0.001 0.000 0.311 245 R C -1.214 175.177 176.300 0.152 0.000 0.983 245 R CA -0.628 55.629 56.100 0.260 0.000 0.880 245 R CB 1.759 32.172 30.300 0.189 0.000 1.100 245 R HN 0.664 nan 8.270 nan 0.000 0.453 246 L N 2.197 123.499 121.223 0.132 0.000 2.325 246 L HA 0.282 4.622 4.340 0.001 0.000 0.278 246 L C 1.346 178.275 176.870 0.098 0.000 1.023 246 L CA -0.494 54.415 54.840 0.116 0.000 0.811 246 L CB 1.777 43.890 42.059 0.091 0.000 1.249 246 L HN 0.682 nan 8.230 nan 0.000 0.431 247 E N 1.554 121.817 120.200 0.104 0.000 2.015 247 E HA -0.075 4.276 4.350 0.001 0.000 0.191 247 E C -0.143 176.508 176.600 0.085 0.000 0.991 247 E CA 1.180 57.628 56.400 0.079 0.000 0.802 247 E CB 0.293 30.035 29.700 0.070 0.000 0.759 247 E HN 0.467 nan 8.360 nan 0.000 0.447 248 K N 1.010 121.486 120.400 0.127 0.000 2.248 248 K HA 0.451 4.771 4.320 0.001 0.000 0.281 248 K C -0.693 175.980 176.600 0.123 0.000 1.054 248 K CA -0.508 55.860 56.287 0.135 0.000 0.903 248 K CB 1.728 34.335 32.500 0.179 0.000 1.077 248 K HN -0.003 nan 8.250 nan 0.000 0.474 249 A N 2.522 125.382 122.820 0.066 0.000 2.511 249 A HA 0.438 4.758 4.320 0.001 0.000 0.242 249 A C -0.154 177.415 177.584 -0.026 0.000 1.069 249 A CA -0.050 51.996 52.037 0.014 0.000 0.763 249 A CB 0.092 19.103 19.000 0.019 0.000 1.001 249 A HN 0.823 nan 8.150 nan 0.000 0.498 250 A N 2.379 125.107 122.820 -0.154 0.000 2.488 250 A HA 0.707 5.027 4.320 0.001 0.000 0.298 250 A C 0.148 177.609 177.584 -0.206 0.000 1.044 250 A CA 0.013 51.890 52.037 -0.267 0.000 0.693 250 A CB 0.577 19.053 19.000 -0.873 0.000 1.272 250 A HN 1.638 nan 8.150 nan 0.000 0.402 251 T N -0.530 113.961 114.554 -0.105 0.000 2.813 251 T HA 0.260 4.610 4.350 0.001 0.000 0.297 251 T C 0.916 175.599 174.700 -0.027 0.000 1.036 251 T CA 0.284 62.369 62.100 -0.024 0.000 1.044 251 T CB 0.261 69.141 68.868 0.019 0.000 0.993 251 T HN 0.663 nan 8.240 nan 0.000 0.535 252 Y N 0.569 120.844 120.300 -0.042 0.000 2.274 252 Y HA -0.020 4.530 4.550 0.001 0.000 0.290 252 Y C 2.527 178.447 175.900 0.033 0.000 1.145 252 Y CA 1.748 59.845 58.100 -0.005 0.000 1.203 252 Y CB -0.258 38.219 38.460 0.028 0.000 0.984 252 Y HN 0.822 nan 8.280 nan 0.000 0.533 253 E N -0.293 119.958 120.200 0.085 0.000 2.347 253 E HA -0.158 4.193 4.350 0.001 0.000 0.196 253 E C 1.984 178.577 176.600 -0.012 0.000 1.008 253 E CA 0.798 57.227 56.400 0.049 0.000 0.852 253 E CB 0.005 29.754 29.700 0.082 0.000 0.783 253 E HN 0.572 nan 8.360 nan 0.000 0.505 254 Q N -0.639 119.136 119.800 -0.042 0.000 2.134 254 Q HA 0.069 4.409 4.340 0.001 0.000 0.195 254 Q C 1.935 177.936 176.000 0.003 0.000 0.958 254 Q CA 0.868 56.667 55.803 -0.008 0.000 0.840 254 Q CB 0.119 28.845 28.738 -0.019 0.000 0.918 254 Q HN 0.320 nan 8.270 nan 0.000 0.467 255 I N 0.678 121.141 120.570 -0.178 0.000 2.127 255 I HA -0.341 3.829 4.170 0.001 0.000 0.241 255 I C 2.073 178.075 176.117 -0.191 0.000 1.075 255 I CA 1.364 62.555 61.300 -0.182 0.000 1.334 255 I CB -0.324 37.441 38.000 -0.392 0.000 1.040 255 I HN 0.153 nan 8.210 nan 0.000 0.405 256 K N 1.027 121.270 120.400 -0.262 0.000 2.044 256 K HA -0.218 4.102 4.320 0.001 0.000 0.210 256 K C 2.287 178.776 176.600 -0.186 0.000 1.049 256 K CA 1.777 57.988 56.287 -0.126 0.000 0.927 256 K CB -0.411 32.135 32.500 0.076 0.000 0.713 256 K HN 0.346 nan 8.250 nan 0.000 0.443 257 A N 1.457 124.201 122.820 -0.126 0.000 1.948 257 A HA -0.223 4.098 4.320 0.001 0.000 0.220 257 A C 2.360 179.846 177.584 -0.164 0.000 1.177 257 A CA 2.136 54.088 52.037 -0.141 0.000 0.636 257 A CB -0.806 18.160 19.000 -0.058 0.000 0.815 257 A HN 0.394 nan 8.150 nan 0.000 0.449 258 A N -0.570 122.189 122.820 -0.100 0.000 1.858 258 A HA 0.015 4.335 4.320 0.001 0.000 0.216 258 A C 2.250 179.716 177.584 -0.197 0.000 1.190 258 A CA 1.852 53.818 52.037 -0.118 0.000 0.617 258 A CB -1.108 17.866 19.000 -0.044 0.000 0.827 258 A HN 0.452 nan 8.150 nan 0.000 0.443 259 V N 0.561 120.315 119.914 -0.267 0.000 2.231 259 V HA -0.335 3.785 4.120 0.001 0.000 0.248 259 V C 2.544 178.458 176.094 -0.300 0.000 1.054 259 V CA 2.546 64.654 62.300 -0.321 0.000 1.015 259 V CB -0.857 30.603 31.823 -0.605 0.000 0.638 259 V HN 0.715 nan 8.190 nan 0.000 0.444 260 K N 0.247 120.308 120.400 -0.565 0.000 2.160 260 K HA -0.227 4.094 4.320 0.001 0.000 0.206 260 K C 2.035 178.440 176.600 -0.324 0.000 1.047 260 K CA 1.666 57.517 56.287 -0.728 0.000 0.930 260 K CB -0.291 31.546 32.500 -1.105 0.000 0.720 260 K HN 0.480 nan 8.250 nan 0.000 0.450 261 A N 0.568 123.241 122.820 -0.245 0.000 1.898 261 A HA 0.074 4.395 4.320 0.001 0.000 0.214 261 A C 2.281 179.794 177.584 -0.118 0.000 1.183 261 A CA 1.266 53.210 52.037 -0.154 0.000 0.622 261 A CB -0.624 18.295 19.000 -0.134 0.000 0.824 261 A HN 0.424 nan 8.150 nan 0.000 0.444 262 A N 0.010 122.755 122.820 -0.124 0.000 1.930 262 A HA 0.197 4.517 4.320 0.001 0.000 0.217 262 A C 2.451 179.995 177.584 -0.066 0.000 1.175 262 A CA 1.933 53.913 52.037 -0.094 0.000 0.627 262 A CB -0.892 18.046 19.000 -0.102 0.000 0.815 262 A HN 0.964 nan 8.150 nan 0.000 0.443 263 A N -0.074 122.711 122.820 -0.059 0.000 1.898 263 A HA -0.139 4.182 4.320 0.001 0.000 0.216 263 A C 1.773 179.354 177.584 -0.006 0.000 1.181 263 A CA 1.485 53.520 52.037 -0.003 0.000 0.620 263 A CB -0.435 18.603 19.000 0.064 0.000 0.819 263 A HN 0.607 nan 8.150 nan 0.000 0.442 264 E N -0.938 119.241 120.200 -0.035 0.000 2.494 264 E HA 0.201 4.551 4.350 0.001 0.000 0.193 264 E C 1.125 177.707 176.600 -0.029 0.000 1.074 264 E CA 0.173 56.558 56.400 -0.025 0.000 0.867 264 E CB 0.143 29.818 29.700 -0.042 0.000 0.924 264 E HN 0.612 nan 8.360 nan 0.000 0.502 265 G N 0.901 109.679 108.800 -0.036 0.000 3.038 265 G HA2 -0.069 3.892 3.960 0.001 0.000 0.168 265 G HA3 -0.069 3.892 3.960 0.001 0.000 0.168 265 G C 0.593 175.471 174.900 -0.037 0.000 1.559 265 G CA -0.325 44.754 45.100 -0.035 0.000 0.990 265 G HN -0.009 nan 8.290 nan 0.000 0.765 266 E N 0.564 120.737 120.200 -0.045 0.000 2.130 266 E HA -0.051 4.300 4.350 0.001 0.000 0.196 266 E C 2.040 178.609 176.600 -0.051 0.000 0.998 266 E CA 1.414 57.786 56.400 -0.047 0.000 0.806 266 E CB -0.059 29.608 29.700 -0.054 0.000 0.738 266 E HN 0.266 nan 8.360 nan 0.000 0.459 267 M N 0.233 119.802 119.600 -0.051 0.000 2.404 267 M HA 0.119 4.599 4.480 0.001 0.000 0.271 267 M C 0.177 176.454 176.300 -0.037 0.000 1.128 267 M CA -0.033 55.235 55.300 -0.053 0.000 0.982 267 M CB 0.296 32.865 32.600 -0.051 0.000 1.445 267 M HN -0.163 nan 8.290 nan 0.000 0.495 268 K N 1.781 122.165 120.400 -0.028 0.000 2.437 268 K HA 0.110 4.431 4.320 0.001 0.000 0.277 268 K C 1.140 177.730 176.600 -0.016 0.000 1.073 268 K CA 1.147 57.428 56.287 -0.011 0.000 1.105 268 K CB -0.054 32.441 32.500 -0.009 0.000 0.881 268 K HN 0.647 nan 8.250 nan 0.000 0.475 269 G N 2.002 110.801 108.800 -0.001 0.000 2.238 269 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 269 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 269 G C 0.654 175.542 174.900 -0.021 0.000 0.996 269 G CA 0.110 45.206 45.100 -0.007 0.000 0.632 269 G HN 0.433 nan 8.290 nan 0.000 0.503 270 V N -0.220 119.672 119.914 -0.036 0.000 2.911 270 V HA 0.547 4.668 4.120 0.001 0.000 0.237 270 V C 0.717 176.803 176.094 -0.014 0.000 1.156 270 V CA 1.377 63.644 62.300 -0.056 0.000 1.180 270 V CB 0.698 32.452 31.823 -0.116 0.000 0.932 270 V HN 0.408 nan 8.190 nan 0.000 0.483 271 L N 0.843 122.067 121.223 0.003 0.000 2.341 271 L HA 0.854 5.194 4.340 0.001 0.000 0.278 271 L C 0.016 176.939 176.870 0.087 0.000 1.005 271 L CA 0.050 54.916 54.840 0.043 0.000 0.818 271 L CB 1.166 43.239 42.059 0.023 0.000 1.259 271 L HN 0.128 nan 8.230 nan 0.000 0.418 272 G N 2.818 111.701 108.800 0.138 0.000 2.537 272 G HA2 0.493 4.454 3.960 0.001 0.000 0.323 272 G HA3 0.493 4.454 3.960 0.001 0.000 0.323 272 G C -2.208 172.868 174.900 0.294 0.000 1.207 272 G CA -0.423 44.790 45.100 0.188 0.000 0.976 272 G HN 0.592 nan 8.290 nan 0.000 0.487 273 Y N -0.184 120.213 120.300 0.163 0.000 2.386 273 Y HA 0.627 5.177 4.550 0.001 0.000 0.334 273 Y C -0.379 175.645 175.900 0.208 0.000 1.002 273 Y CA -0.637 57.592 58.100 0.216 0.000 1.068 273 Y CB 2.502 41.050 38.460 0.147 0.000 1.203 273 Y HN 0.742 nan 8.280 nan 0.000 0.443 274 T N 4.266 118.611 114.554 -0.349 0.000 2.900 274 T HA 0.372 4.722 4.350 0.001 0.000 0.303 274 T C -0.518 173.994 174.700 -0.313 0.000 1.142 274 T CA -0.492 61.494 62.100 -0.190 0.000 1.007 274 T CB 1.510 70.407 68.868 0.048 0.000 1.156 274 T HN 0.824 nan 8.240 nan 0.000 0.490 275 E N 1.707 121.840 120.200 -0.111 0.000 2.603 275 E HA 0.176 4.526 4.350 0.001 0.000 0.211 275 E C -0.721 175.885 176.600 0.010 0.000 0.995 275 E CA -0.388 55.990 56.400 -0.036 0.000 0.990 275 E CB 0.619 30.355 29.700 0.061 0.000 1.036 275 E HN 0.532 nan 8.360 nan 0.000 0.475 276 D N 1.325 121.731 120.400 0.009 0.000 2.354 276 D HA 0.081 4.721 4.640 0.001 0.000 0.247 276 D C -0.332 175.977 176.300 0.015 0.000 1.138 276 D CA -0.155 53.850 54.000 0.008 0.000 0.958 276 D CB 0.847 41.640 40.800 -0.013 0.000 1.144 276 D HN -0.114 nan 8.370 nan 0.000 0.458 277 D N 0.271 120.671 120.400 -0.000 0.000 2.934 277 D HA 0.110 4.750 4.640 0.001 0.000 0.237 277 D C 0.084 176.374 176.300 -0.017 0.000 1.158 277 D CA -0.162 53.842 54.000 0.006 0.000 0.971 277 D CB -0.064 40.734 40.800 -0.003 0.000 1.123 277 D HN 0.111 nan 8.370 nan 0.000 0.467 278 V N -1.166 118.739 119.914 -0.014 0.000 3.051 278 V HA 0.517 4.637 4.120 0.001 0.000 0.306 278 V C 0.501 176.517 176.094 -0.129 0.000 1.083 278 V CA -0.677 61.547 62.300 -0.126 0.000 1.104 278 V CB 1.151 32.877 31.823 -0.161 0.000 1.027 278 V HN 0.080 nan 8.190 nan 0.000 0.483 279 V N 0.177 119.898 119.914 -0.321 0.000 3.158 279 V HA 0.629 4.749 4.120 0.001 0.000 0.311 279 V C 1.338 177.059 176.094 -0.622 0.000 1.181 279 V CA -0.002 62.109 62.300 -0.314 0.000 1.054 279 V CB 0.773 32.511 31.823 -0.143 0.000 1.085 279 V HN 1.248 nan 8.190 nan 0.000 0.446 280 S N 0.442 115.846 115.700 -0.493 0.000 2.365 280 S HA -0.272 4.199 4.470 0.001 0.000 0.225 280 S C 1.845 176.321 174.600 -0.206 0.000 1.039 280 S CA 2.420 60.414 58.200 -0.343 0.000 1.033 280 S CB -1.507 61.734 63.200 0.068 0.000 0.887 280 S HN 1.619 nan 8.310 nan 0.000 0.447 281 T N -0.154 114.285 114.554 -0.191 0.000 2.849 281 T HA -0.124 4.226 4.350 0.001 0.000 0.270 281 T C 1.206 175.746 174.700 -0.267 0.000 1.066 281 T CA 1.444 63.440 62.100 -0.173 0.000 1.130 281 T CB -0.788 67.995 68.868 -0.141 0.000 0.864 281 T HN 0.334 nan 8.240 nan 0.000 0.481 282 D N 0.473 120.597 120.400 -0.459 0.000 2.392 282 D HA 0.036 4.676 4.640 0.001 0.000 0.228 282 D C 0.379 176.096 176.300 -0.972 0.000 1.003 282 D CA 0.632 54.210 54.000 -0.703 0.000 0.917 282 D CB -0.178 40.092 40.800 -0.884 0.000 0.890 282 D HN 0.535 nan 8.370 nan 0.000 0.532 283 F N -0.414 119.402 119.950 -0.223 0.000 2.729 283 F HA 0.163 4.691 4.527 0.001 0.000 0.315 283 F C 0.664 176.435 175.800 -0.047 0.000 1.102 283 F CA -0.935 56.986 58.000 -0.131 0.000 1.204 283 F CB -0.201 38.711 39.000 -0.147 0.000 1.052 283 F HN -0.308 nan 8.300 nan 0.000 0.551 284 N N 1.221 119.937 118.700 0.027 0.000 2.427 284 N HA 0.363 5.103 4.740 0.001 0.000 0.269 284 N C 0.994 176.575 175.510 0.119 0.000 1.235 284 N CA 1.370 54.461 53.050 0.068 0.000 0.934 284 N CB 0.356 38.831 38.487 -0.020 0.000 1.121 284 N HN 0.471 nan 8.380 nan 0.000 0.480 285 G N 2.118 111.040 108.800 0.203 0.000 2.163 285 G HA2 -0.248 3.712 3.960 0.001 0.000 0.213 285 G HA3 -0.248 3.712 3.960 0.001 0.000 0.213 285 G C -0.028 174.938 174.900 0.110 0.000 0.991 285 G CA 0.035 45.228 45.100 0.154 0.000 0.653 285 G HN 0.692 nan 8.290 nan 0.000 0.518 286 E N 0.534 120.826 120.200 0.153 0.000 2.344 286 E HA 0.525 4.876 4.350 0.001 0.000 0.270 286 E C 1.356 178.039 176.600 0.138 0.000 1.021 286 E CA 0.267 56.770 56.400 0.172 0.000 0.887 286 E CB 1.244 31.124 29.700 0.300 0.000 0.997 286 E HN 0.159 nan 8.360 nan 0.000 0.429 287 V N 3.689 123.666 119.914 0.106 0.000 2.649 287 V HA -0.092 4.028 4.120 0.001 0.000 0.248 287 V C 0.670 176.810 176.094 0.077 0.000 1.054 287 V CA 0.433 62.779 62.300 0.078 0.000 1.073 287 V CB 0.035 31.887 31.823 0.050 0.000 0.699 287 V HN 0.758 nan 8.190 nan 0.000 0.463 288 C N 1.989 121.343 119.300 0.091 0.000 2.653 288 C HA 0.149 4.609 4.460 0.001 0.000 0.421 288 C C 2.203 177.249 174.990 0.093 0.000 1.334 288 C CA 0.496 59.559 59.018 0.076 0.000 1.885 288 C CB 0.373 28.169 27.740 0.094 0.000 2.645 288 C HN 0.661 nan 8.230 nan 0.000 0.601 289 T N -0.669 113.920 114.554 0.058 0.000 3.160 289 T HA 0.028 4.378 4.350 0.001 0.000 0.257 289 T C 0.490 175.233 174.700 0.071 0.000 1.147 289 T CA 0.495 62.640 62.100 0.076 0.000 1.064 289 T CB -0.005 68.872 68.868 0.014 0.000 0.949 289 T HN 0.674 nan 8.240 nan 0.000 0.526 290 S N 0.649 116.390 115.700 0.069 0.000 2.614 290 S HA 0.470 4.941 4.470 0.001 0.000 0.259 290 S C -1.283 173.376 174.600 0.098 0.000 1.118 290 S CA -0.720 57.522 58.200 0.069 0.000 1.065 290 S CB 0.975 64.190 63.200 0.025 0.000 1.121 290 S HN 0.120 nan 8.310 nan 0.000 0.458 291 V N 5.971 125.936 119.914 0.084 0.000 2.334 291 V HA 0.466 4.586 4.120 0.001 0.000 0.281 291 V C -0.079 176.096 176.094 0.135 0.000 1.016 291 V CA -0.724 61.633 62.300 0.095 0.000 0.832 291 V CB 0.654 32.461 31.823 -0.025 0.000 0.999 291 V HN 0.857 nan 8.190 nan 0.000 0.439 292 F N 4.376 124.356 119.950 0.049 0.000 2.541 292 F HA 0.247 4.775 4.527 0.001 0.000 0.378 292 F C 0.612 176.408 175.800 -0.006 0.000 1.068 292 F CA -0.113 57.906 58.000 0.032 0.000 1.199 292 F CB 0.555 39.613 39.000 0.097 0.000 1.091 292 F HN 0.537 nan 8.300 nan 0.000 0.555 293 D N 5.839 125.891 120.400 -0.579 0.000 2.456 293 D HA 0.298 4.939 4.640 0.001 0.000 0.219 293 D C 0.810 176.723 176.300 -0.644 0.000 1.126 293 D CA 0.262 54.052 54.000 -0.351 0.000 0.890 293 D CB 1.175 41.930 40.800 -0.074 0.000 1.025 293 D HN 0.692 nan 8.370 nan 0.000 0.511 294 A N 4.934 127.488 122.820 -0.444 0.000 1.851 294 A HA -0.204 4.117 4.320 0.001 0.000 0.216 294 A C 1.976 179.602 177.584 0.070 0.000 1.195 294 A CA 1.243 53.225 52.037 -0.091 0.000 0.622 294 A CB -0.269 18.763 19.000 0.053 0.000 0.831 294 A HN 0.564 nan 8.150 nan 0.000 0.444 295 K N -0.629 119.781 120.400 0.016 0.000 2.280 295 K HA -0.038 4.283 4.320 0.001 0.000 0.202 295 K C 1.989 178.569 176.600 -0.033 0.000 1.047 295 K CA 0.875 57.175 56.287 0.021 0.000 0.942 295 K CB -0.215 32.298 32.500 0.022 0.000 0.739 295 K HN 0.492 nan 8.250 nan 0.000 0.457 296 A N 1.151 123.932 122.820 -0.065 0.000 2.030 296 A HA 0.102 4.422 4.320 0.001 0.000 0.215 296 A C 1.247 178.748 177.584 -0.139 0.000 1.164 296 A CA 0.533 52.517 52.037 -0.088 0.000 0.697 296 A CB -0.222 18.729 19.000 -0.081 0.000 0.827 296 A HN 0.285 nan 8.150 nan 0.000 0.457 297 G N -0.459 108.263 108.800 -0.130 0.000 2.544 297 G HA2 0.412 4.373 3.960 0.001 0.000 0.242 297 G HA3 0.412 4.373 3.960 0.001 0.000 0.242 297 G C -0.655 174.023 174.900 -0.369 0.000 1.247 297 G CA 0.106 45.144 45.100 -0.103 0.000 0.840 297 G HN 0.246 nan 8.290 nan 0.000 0.578 298 I N 0.660 121.068 120.570 -0.270 0.000 2.619 298 I HA 0.681 4.852 4.170 0.001 0.000 0.292 298 I C -0.136 175.863 176.117 -0.195 0.000 1.100 298 I CA -1.427 59.689 61.300 -0.307 0.000 1.043 298 I CB 1.685 39.568 38.000 -0.195 0.000 1.239 298 I HN 0.706 nan 8.210 nan 0.000 0.420 299 A N 6.174 128.884 122.820 -0.183 0.000 2.330 299 A HA 0.587 4.907 4.320 0.001 0.000 0.327 299 A C -0.028 177.540 177.584 -0.027 0.000 1.155 299 A CA -0.396 51.611 52.037 -0.049 0.000 0.803 299 A CB 1.043 20.071 19.000 0.047 0.000 1.208 299 A HN 0.770 nan 8.150 nan 0.000 0.477 300 L N 1.332 122.569 121.223 0.024 0.000 2.249 300 L HA 0.250 4.591 4.340 0.001 0.000 0.207 300 L C 0.293 177.219 176.870 0.093 0.000 1.090 300 L CA 1.638 56.530 54.840 0.086 0.000 0.802 300 L CB -1.081 41.114 42.059 0.227 0.000 0.947 300 L HN 0.994 nan 8.230 nan 0.000 0.453 301 N N -4.010 114.752 118.700 0.104 0.000 3.355 301 N HA 0.072 4.813 4.740 0.001 0.000 0.238 301 N C -0.436 175.117 175.510 0.071 0.000 1.466 301 N CA -0.149 52.947 53.050 0.078 0.000 0.882 301 N CB -0.295 38.238 38.487 0.077 0.000 1.406 301 N HN -0.211 nan 8.380 nan 0.000 0.500 302 D N -0.962 119.463 120.400 0.040 0.000 2.411 302 D HA -0.041 4.600 4.640 0.001 0.000 0.226 302 D C -0.008 176.298 176.300 0.009 0.000 0.988 302 D CA 0.839 54.843 54.000 0.007 0.000 0.938 302 D CB -0.282 40.515 40.800 -0.005 0.000 0.883 302 D HN 0.468 nan 8.370 nan 0.000 0.525 303 N N -0.702 118.038 118.700 0.066 0.000 2.160 303 N HA 0.073 4.814 4.740 0.001 0.000 0.226 303 N C -0.744 174.898 175.510 0.221 0.000 1.256 303 N CA -0.190 52.917 53.050 0.095 0.000 0.890 303 N CB 1.171 39.698 38.487 0.067 0.000 1.116 303 N HN 0.039 nan 8.380 nan 0.000 0.517 304 F N 2.574 122.525 119.950 0.002 0.000 2.745 304 F HA 0.388 4.916 4.527 0.001 0.000 0.343 304 F C -0.792 175.020 175.800 0.020 0.000 1.196 304 F CA -1.313 56.694 58.000 0.012 0.000 1.021 304 F CB 0.918 39.923 39.000 0.009 0.000 1.297 304 F HN -0.225 nan 8.300 nan 0.000 0.486 305 V N 2.116 121.934 119.914 -0.161 0.000 3.049 305 V HA 0.640 4.761 4.120 0.001 0.000 0.309 305 V C -1.408 174.574 176.094 -0.187 0.000 1.148 305 V CA -1.116 61.098 62.300 -0.142 0.000 0.990 305 V CB 2.103 33.950 31.823 0.041 0.000 1.039 305 V HN 0.660 nan 8.190 nan 0.000 0.430 306 K N 2.725 123.046 120.400 -0.131 0.000 2.307 306 K HA 0.734 5.055 4.320 0.001 0.000 0.263 306 K C -1.444 175.160 176.600 0.007 0.000 0.973 306 K CA -0.677 55.546 56.287 -0.106 0.000 0.846 306 K CB 1.405 33.816 32.500 -0.148 0.000 1.100 306 K HN 0.823 nan 8.250 nan 0.000 0.438 307 L N 3.780 125.028 121.223 0.042 0.000 2.331 307 L HA 0.574 4.915 4.340 0.001 0.000 0.275 307 L C -0.633 176.220 176.870 -0.029 0.000 1.022 307 L CA -1.339 53.569 54.840 0.114 0.000 0.812 307 L CB 1.969 44.190 42.059 0.271 0.000 1.257 307 L HN 0.285 nan 8.230 nan 0.000 0.435 308 V N 1.167 120.978 119.914 -0.172 0.000 2.540 308 V HA 0.587 4.708 4.120 0.001 0.000 0.302 308 V C -0.324 175.551 176.094 -0.364 0.000 1.035 308 V CA -0.397 61.722 62.300 -0.303 0.000 0.873 308 V CB 1.839 33.441 31.823 -0.367 0.000 0.992 308 V HN 0.809 nan 8.190 nan 0.000 0.428 309 S N 3.943 119.455 115.700 -0.313 0.000 2.548 309 S HA 0.698 5.169 4.470 0.001 0.000 0.276 309 S C -1.762 172.695 174.600 -0.238 0.000 1.129 309 S CA -0.558 57.529 58.200 -0.188 0.000 0.931 309 S CB 1.029 64.244 63.200 0.025 0.000 1.068 309 S HN 0.540 nan 8.310 nan 0.000 0.480 310 W N 3.798 124.990 121.300 -0.180 0.000 2.512 310 W HA 0.662 5.322 4.660 0.001 0.000 0.335 310 W C -0.706 175.771 176.519 -0.070 0.000 1.088 310 W CA -0.509 56.674 57.345 -0.270 0.000 1.236 310 W CB 1.136 30.030 29.460 -0.944 0.000 1.307 310 W HN 0.683 nan 8.180 nan 0.000 0.567 311 Y N -0.176 120.182 120.300 0.097 0.000 2.399 311 Y HA 0.290 4.841 4.550 0.001 0.000 0.327 311 Y C -0.941 175.038 175.900 0.132 0.000 1.111 311 Y CA -2.164 55.989 58.100 0.089 0.000 1.047 311 Y CB 0.778 39.290 38.460 0.088 0.000 1.259 311 Y HN 0.343 nan 8.280 nan 0.000 0.434 312 D N 4.359 124.877 120.400 0.197 0.000 2.383 312 D HA -0.002 4.639 4.640 0.001 0.000 0.245 312 D C 0.745 177.149 176.300 0.173 0.000 1.263 312 D CA 0.129 54.209 54.000 0.134 0.000 0.936 312 D CB 0.361 41.271 40.800 0.183 0.000 1.053 312 D HN 0.827 nan 8.370 nan 0.000 0.507 313 N N 2.875 121.615 118.700 0.066 0.000 2.503 313 N HA -0.202 4.538 4.740 0.001 0.000 0.189 313 N C 0.733 176.351 175.510 0.179 0.000 1.048 313 N CA 0.909 54.079 53.050 0.200 0.000 0.905 313 N CB 0.188 38.729 38.487 0.089 0.000 0.951 313 N HN 0.581 nan 8.380 nan 0.000 0.446 314 E N -0.035 120.258 120.200 0.154 0.000 2.134 314 E HA 0.061 4.411 4.350 0.001 0.000 0.194 314 E C 1.420 178.096 176.600 0.126 0.000 0.937 314 E CA 0.715 57.199 56.400 0.140 0.000 0.874 314 E CB 0.161 29.964 29.700 0.172 0.000 0.853 314 E HN 0.262 nan 8.360 nan 0.000 0.471 315 T N 0.286 114.893 114.554 0.089 0.000 2.857 315 T HA -0.055 4.296 4.350 0.001 0.000 0.266 315 T C 1.752 176.510 174.700 0.097 0.000 1.048 315 T CA 1.085 63.206 62.100 0.035 0.000 1.139 315 T CB -0.284 68.580 68.868 -0.006 0.000 0.874 315 T HN 0.266 nan 8.240 nan 0.000 0.455 316 G N -0.063 108.831 108.800 0.156 0.000 2.404 316 G HA2 -0.175 3.786 3.960 0.001 0.000 0.214 316 G HA3 -0.175 3.786 3.960 0.001 0.000 0.214 316 G C 1.348 176.337 174.900 0.149 0.000 1.189 316 G CA 0.357 45.545 45.100 0.147 0.000 0.789 316 G HN 0.505 nan 8.290 nan 0.000 0.533 317 Y N 1.797 122.156 120.300 0.099 0.000 2.207 317 Y HA -0.149 4.402 4.550 0.001 0.000 0.287 317 Y C 3.100 179.042 175.900 0.070 0.000 1.156 317 Y CA 1.922 60.076 58.100 0.090 0.000 1.182 317 Y CB 0.002 38.532 38.460 0.117 0.000 0.979 317 Y HN 0.224 nan 8.280 nan 0.000 0.521 318 S N 0.130 115.987 115.700 0.262 0.000 2.402 318 S HA -0.156 4.314 4.470 0.001 0.000 0.229 318 S C 1.721 176.354 174.600 0.054 0.000 1.021 318 S CA 1.057 59.357 58.200 0.166 0.000 0.974 318 S CB -0.294 62.985 63.200 0.132 0.000 0.800 318 S HN 0.567 nan 8.310 nan 0.000 0.484 319 N N 0.788 119.510 118.700 0.036 0.000 2.171 319 N HA 0.002 4.742 4.740 0.001 0.000 0.184 319 N C 1.537 177.035 175.510 -0.020 0.000 1.021 319 N CA 0.888 53.943 53.050 0.008 0.000 0.854 319 N CB -0.054 38.443 38.487 0.015 0.000 0.994 319 N HN 0.181 nan 8.380 nan 0.000 0.426 320 K N 0.780 121.145 120.400 -0.059 0.000 2.217 320 K HA 0.041 4.362 4.320 0.001 0.000 0.202 320 K C 1.905 178.465 176.600 -0.067 0.000 1.051 320 K CA 0.182 56.419 56.287 -0.083 0.000 0.952 320 K CB -0.184 32.222 32.500 -0.157 0.000 0.736 320 K HN -0.067 nan 8.250 nan 0.000 0.453 321 V N 0.801 120.633 119.914 -0.137 0.000 2.343 321 V HA -0.213 3.907 4.120 0.001 0.000 0.247 321 V C 1.928 178.002 176.094 -0.035 0.000 1.051 321 V CA 1.541 63.781 62.300 -0.101 0.000 1.036 321 V CB -0.323 31.467 31.823 -0.056 0.000 0.654 321 V HN 0.267 nan 8.190 nan 0.000 0.451 322 L N -0.396 120.815 121.223 -0.019 0.000 2.275 322 L HA -0.134 4.207 4.340 0.001 0.000 0.215 322 L C 2.196 179.065 176.870 -0.002 0.000 1.119 322 L CA 1.052 55.882 54.840 -0.017 0.000 0.790 322 L CB -0.570 41.481 42.059 -0.013 0.000 0.919 322 L HN 0.350 nan 8.230 nan 0.000 0.443 323 D N -0.063 120.358 120.400 0.035 0.000 2.103 323 D HA -0.151 4.490 4.640 0.001 0.000 0.199 323 D C 2.054 178.440 176.300 0.144 0.000 0.978 323 D CA 0.934 55.000 54.000 0.109 0.000 0.829 323 D CB -0.089 40.790 40.800 0.132 0.000 0.981 323 D HN 0.097 nan 8.370 nan 0.000 0.464 324 L N 1.035 122.326 121.223 0.113 0.000 2.012 324 L HA -0.110 4.231 4.340 0.001 0.000 0.210 324 L C 2.196 178.923 176.870 -0.238 0.000 1.073 324 L CA 1.314 56.026 54.840 -0.213 0.000 0.748 324 L CB -0.589 41.375 42.059 -0.157 0.000 0.891 324 L HN 0.004 nan 8.230 nan 0.000 0.431 325 I N -0.531 119.954 120.570 -0.143 0.000 2.151 325 I HA -0.364 3.806 4.170 0.001 0.000 0.243 325 I C 2.549 178.578 176.117 -0.147 0.000 1.080 325 I CA 1.466 62.673 61.300 -0.154 0.000 1.339 325 I CB -0.568 37.368 38.000 -0.105 0.000 1.039 325 I HN 0.381 nan 8.210 nan 0.000 0.409 326 A N -0.426 122.344 122.820 -0.083 0.000 1.933 326 A HA -0.300 4.020 4.320 0.001 0.000 0.218 326 A C 2.134 179.674 177.584 -0.074 0.000 1.175 326 A CA 2.059 54.060 52.037 -0.059 0.000 0.628 326 A CB -0.887 18.107 19.000 -0.011 0.000 0.814 326 A HN 0.535 nan 8.150 nan 0.000 0.444 327 H N 0.836 119.773 119.070 -0.221 0.000 2.276 327 H HA -0.075 4.481 4.556 0.001 0.000 0.301 327 H C 1.823 176.893 175.328 -0.430 0.000 1.073 327 H CA 2.014 57.873 56.048 -0.315 0.000 1.311 327 H CB -0.342 29.106 29.762 -0.523 0.000 1.379 327 H HN 0.526 nan 8.280 nan 0.000 0.494 328 I N -2.039 118.117 120.570 -0.689 0.000 3.001 328 I HA -0.018 4.153 4.170 0.001 0.000 0.268 328 I C 1.416 177.318 176.117 -0.359 0.000 1.267 328 I CA 1.249 62.031 61.300 -0.863 0.000 1.472 328 I CB -0.152 37.240 38.000 -1.014 0.000 1.089 328 I HN 0.026 nan 8.210 nan 0.000 0.468 329 S N 0.638 116.180 115.700 -0.263 0.000 2.650 329 S HA 0.118 4.589 4.470 0.001 0.000 0.219 329 S C 0.029 174.554 174.600 -0.124 0.000 0.960 329 S CA 0.047 58.155 58.200 -0.153 0.000 0.925 329 S CB -0.431 62.695 63.200 -0.124 0.000 0.775 329 S HN 0.506 nan 8.310 nan 0.000 0.525 330 K N 0.000 120.301 120.400 -0.165 0.000 2.780 330 K HA 0.000 4.320 4.320 0.001 0.000 0.191 330 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 330 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543