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 3pw3_1_F DATA FIRST_RESID 32 DATA SEQUENCE EGFVFTTVKE NPITSVKNQN RAGTCWCYSS YSFLESELLR XGKGEYDLSE DATA SEQUENCE XFTVYNTYLD RADAAVRTHG DVSFSQGGSF YDALYGXETF GLVPEEEXRP DATA SEQUENCE GXXYADTLSN HTELSALTDA XVAAIAKGKL RKLQSDENNA XLWKKAVAAV DATA SEQUENCE HQIYLGVPPE KFTYKGKEYT PKSFFESTGL KASDYVSLTS YTHHPFYTQF DATA SEQUENCE PLEIQDNWRH GXSYNLPLDE FXEVFDNAIN TGYTIAWGSD VSESGFTRDG DATA SEQUENCE VAVXPDDEKV QELXXXXXXX XXXXXXXXKK LNTKPQPQKW CTQAERQLAY DATA SEQUENCE DNYETTDDHG XQIYGIAKDQ EGNEYYXVKN SWGTNSKYNG IWYASKAFVR DATA SEQUENCE YKTXNIVVHK DALPKAIKAK LGIK 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.501 176.600 -0.165 0.000 1.382 32 E CA 0.000 56.326 56.400 -0.124 0.000 0.976 32 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 33 G N -0.072 108.612 108.800 -0.194 0.000 3.252 33 G HA2 0.808 4.768 3.960 0.000 0.000 0.181 33 G HA3 0.808 4.768 3.960 0.000 0.000 0.181 33 G C -0.849 173.802 174.900 -0.416 0.000 1.187 33 G CA -0.677 44.277 45.100 -0.243 0.000 0.886 33 G HN 0.400 nan 8.290 nan 0.000 0.615 34 F N -0.075 119.741 119.950 -0.224 0.000 2.421 34 F HA 0.597 5.124 4.527 0.000 0.000 0.337 34 F C 0.068 175.522 175.800 -0.576 0.000 1.105 34 F CA -0.545 57.149 58.000 -0.510 0.000 1.049 34 F CB 2.415 40.985 39.000 -0.716 0.000 1.139 34 F HN 0.041 nan 8.300 nan 0.000 0.479 35 V N 4.584 124.204 119.914 -0.491 0.000 2.443 35 V HA 0.378 4.498 4.120 0.000 0.000 0.293 35 V C -0.764 174.997 176.094 -0.556 0.000 1.021 35 V CA -0.870 61.192 62.300 -0.396 0.000 0.848 35 V CB 1.143 32.848 31.823 -0.197 0.000 0.998 35 V HN 0.440 nan 8.190 nan 0.000 0.424 36 F N 1.968 121.738 119.950 -0.299 0.000 2.422 36 F HA 0.677 5.204 4.527 0.000 0.000 0.333 36 F C 0.750 176.420 175.800 -0.217 0.000 1.095 36 F CA -0.453 57.294 58.000 -0.421 0.000 1.038 36 F CB 2.108 40.521 39.000 -0.978 0.000 1.156 36 F HN 0.318 nan 8.300 nan 0.000 0.483 37 T N 1.291 115.884 114.554 0.065 0.000 2.809 37 T HA 0.279 4.629 4.350 0.000 0.000 0.284 37 T C -0.265 174.480 174.700 0.075 0.000 0.992 37 T CA -0.751 61.382 62.100 0.055 0.000 0.957 37 T CB 1.098 69.983 68.868 0.029 0.000 0.942 37 T HN 0.445 nan 8.240 nan 0.000 0.439 38 T N 3.072 117.670 114.554 0.073 0.000 2.853 38 T HA 0.131 4.482 4.350 0.000 0.000 0.298 38 T C 1.514 176.239 174.700 0.042 0.000 0.978 38 T CA -0.254 61.882 62.100 0.060 0.000 1.152 38 T CB 0.666 69.568 68.868 0.057 0.000 0.914 38 T HN 0.369 nan 8.240 nan 0.000 0.539 39 V N 3.080 123.013 119.914 0.033 0.000 2.492 39 V HA 0.224 4.344 4.120 0.000 0.000 0.241 39 V C 0.798 176.906 176.094 0.024 0.000 1.041 39 V CA 1.001 63.317 62.300 0.026 0.000 1.057 39 V CB -0.075 31.760 31.823 0.020 0.000 0.711 39 V HN 0.772 nan 8.190 nan 0.000 0.468 40 K N 0.606 121.017 120.400 0.018 0.000 2.542 40 K HA 0.444 4.764 4.320 0.000 0.000 0.259 40 K C -1.613 174.996 176.600 0.014 0.000 0.932 40 K CA -0.567 55.734 56.287 0.024 0.000 0.820 40 K CB 2.069 34.589 32.500 0.033 0.000 1.345 40 K HN 0.468 nan 8.250 nan 0.000 0.432 41 E N 2.498 122.721 120.200 0.039 0.000 2.356 41 E HA 0.445 4.795 4.350 0.000 0.000 0.275 41 E C -1.150 175.523 176.600 0.122 0.000 0.904 41 E CA -1.152 55.291 56.400 0.071 0.000 0.757 41 E CB 1.539 31.302 29.700 0.105 0.000 1.232 41 E HN 0.388 nan 8.360 nan 0.000 0.442 42 N N 1.691 120.501 118.700 0.184 0.000 2.404 42 N HA 0.444 5.184 4.740 0.000 0.000 0.297 42 N C -2.590 172.998 175.510 0.130 0.000 1.163 42 N CA -1.905 51.219 53.050 0.124 0.000 0.864 42 N CB 1.246 39.785 38.487 0.088 0.000 1.247 42 N HN 0.363 nan 8.380 nan 0.000 0.510 43 P HA 0.235 nan 4.420 nan 0.000 0.271 43 P C -0.480 176.797 177.300 -0.038 0.000 1.216 43 P CA 0.055 63.156 63.100 0.001 0.000 0.771 43 P CB 0.435 32.125 31.700 -0.017 0.000 0.864 44 I N -1.131 119.379 120.570 -0.100 0.000 2.892 44 I HA 0.675 4.845 4.170 0.000 0.000 0.306 44 I C 0.213 176.273 176.117 -0.095 0.000 1.078 44 I CA -0.990 60.220 61.300 -0.149 0.000 1.032 44 I CB 2.301 40.077 38.000 -0.375 0.000 1.229 44 I HN 0.230 nan 8.210 nan 0.000 0.435 45 T N 0.257 114.776 114.554 -0.058 0.000 2.814 45 T HA 0.387 4.737 4.350 0.000 0.000 0.284 45 T C 0.534 175.221 174.700 -0.022 0.000 0.998 45 T CA -0.285 61.804 62.100 -0.018 0.000 0.935 45 T CB 0.926 69.807 68.868 0.021 0.000 1.167 45 T HN 0.876 nan 8.240 nan 0.000 0.545 46 S N -0.264 115.443 115.700 0.011 0.000 2.573 46 S HA 0.264 4.734 4.470 0.000 0.000 0.277 46 S C 0.195 174.819 174.600 0.039 0.000 1.346 46 S CA -1.037 57.176 58.200 0.022 0.000 1.034 46 S CB -0.077 63.146 63.200 0.039 0.000 0.879 46 S HN 0.668 nan 8.310 nan 0.000 0.528 47 V N 3.761 123.702 119.914 0.044 0.000 2.521 47 V HA 0.225 4.345 4.120 0.000 0.000 0.286 47 V C 0.544 176.687 176.094 0.083 0.000 1.034 47 V CA -0.141 62.198 62.300 0.065 0.000 1.045 47 V CB 0.148 32.020 31.823 0.081 0.000 0.974 47 V HN 0.775 nan 8.190 nan 0.000 0.480 48 K N 3.370 123.827 120.400 0.095 0.000 2.210 48 K HA 0.477 4.797 4.320 0.000 0.000 0.236 48 K C -0.341 176.253 176.600 -0.010 0.000 1.016 48 K CA -0.946 55.399 56.287 0.097 0.000 0.913 48 K CB 0.903 33.552 32.500 0.248 0.000 1.141 48 K HN 0.540 nan 8.250 nan 0.000 0.462 49 N N 1.638 120.280 118.700 -0.098 0.000 2.540 49 N HA 0.028 4.768 4.740 0.000 0.000 0.275 49 N C 0.377 175.661 175.510 -0.376 0.000 1.053 49 N CA -0.133 52.833 53.050 -0.140 0.000 0.876 49 N CB 1.147 39.627 38.487 -0.012 0.000 1.284 49 N HN 0.557 nan 8.380 nan 0.000 0.518 50 Q N 2.384 121.849 119.800 -0.559 0.000 2.369 50 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 50 Q C 0.507 176.377 176.000 -0.218 0.000 0.963 50 Q CA 0.652 56.079 55.803 -0.628 0.000 0.894 50 Q CB -0.039 28.425 28.738 -0.457 0.000 0.965 50 Q HN 0.610 nan 8.270 nan 0.000 0.475 51 N N 1.346 119.972 118.700 -0.123 0.000 1.188 51 N HA -0.303 4.437 4.740 0.000 0.000 0.128 51 N C -0.879 174.574 175.510 -0.095 0.000 0.759 51 N CA 2.233 55.235 53.050 -0.081 0.000 0.905 51 N CB -0.801 37.661 38.487 -0.041 0.000 1.156 51 N HN 0.406 nan 8.380 nan 0.000 0.553 52 R N 0.806 121.255 120.500 -0.086 0.000 4.231 52 R HA 0.648 4.988 4.340 0.000 0.000 0.250 52 R C -0.840 175.396 176.300 -0.106 0.000 1.600 52 R CA 0.409 56.460 56.100 -0.082 0.000 1.523 52 R CB -0.012 30.256 30.300 -0.052 0.000 1.422 52 R HN 0.467 nan 8.270 nan 0.000 0.759 53 A N -0.675 122.085 122.820 -0.099 0.000 2.589 53 A HA 0.514 4.834 4.320 0.000 0.000 0.296 53 A C 0.138 177.757 177.584 0.058 0.000 1.062 53 A CA -0.751 51.252 52.037 -0.057 0.000 0.686 53 A CB 1.420 20.236 19.000 -0.305 0.000 1.282 53 A HN 0.398 nan 8.150 nan 0.000 0.404 54 G N 0.794 109.684 108.800 0.150 0.000 3.574 54 G HA2 0.375 4.335 3.960 0.000 0.000 0.262 54 G HA3 0.375 4.335 3.960 0.000 0.000 0.262 54 G C 0.576 175.654 174.900 0.296 0.000 1.231 54 G CA 0.768 45.996 45.100 0.214 0.000 1.608 54 G HN 1.284 nan 8.290 nan 0.000 0.628 55 T N -2.904 111.751 114.554 0.170 0.000 3.223 55 T HA -0.005 4.345 4.350 0.000 0.000 0.259 55 T C 2.189 176.766 174.700 -0.205 0.000 1.015 55 T CA 0.305 62.354 62.100 -0.085 0.000 0.908 55 T CB -0.744 68.122 68.868 -0.004 0.000 1.054 55 T HN 0.459 nan 8.240 nan 0.000 0.567 56 C N 0.411 119.741 119.300 0.051 0.000 2.419 56 C HA -0.006 4.454 4.460 0.000 0.000 0.281 56 C C 2.610 177.637 174.990 0.063 0.000 1.336 56 C CA -0.056 59.020 59.018 0.096 0.000 1.770 56 C CB -1.883 25.959 27.740 0.170 0.000 1.929 56 C HN 0.835 nan 8.230 nan 0.000 0.509 57 W N 0.743 122.065 121.300 0.037 0.000 2.342 57 W HA -0.152 4.508 4.660 0.000 0.000 0.297 57 W C 2.328 178.856 176.519 0.015 0.000 1.213 57 W CA 1.089 58.406 57.345 -0.048 0.000 1.251 57 W CB -1.689 27.683 29.460 -0.147 0.000 1.136 57 W HN 0.489 nan 8.180 nan 0.000 0.526 58 C N 0.261 119.056 119.300 -0.841 0.000 2.519 58 C HA -0.013 4.447 4.460 0.000 0.000 0.281 58 C C 2.798 177.430 174.990 -0.597 0.000 1.331 58 C CA 0.590 59.045 59.018 -0.940 0.000 1.725 58 C CB -1.422 25.374 27.740 -1.572 0.000 2.079 58 C HN 0.306 nan 8.230 nan 0.000 0.496 59 Y N 2.098 122.183 120.300 -0.358 0.000 2.145 59 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 59 Y C 3.013 178.920 175.900 0.011 0.000 1.145 59 Y CA 2.362 60.388 58.100 -0.124 0.000 1.148 59 Y CB -0.477 37.935 38.460 -0.080 0.000 0.981 59 Y HN 0.495 nan 8.280 nan 0.000 0.507 60 S N -1.485 114.334 115.700 0.197 0.000 2.368 60 S HA -0.187 4.283 4.470 0.000 0.000 0.224 60 S C 2.139 176.887 174.600 0.246 0.000 1.029 60 S CA 1.330 59.669 58.200 0.232 0.000 0.988 60 S CB -0.850 62.526 63.200 0.292 0.000 0.838 60 S HN 0.312 nan 8.310 nan 0.000 0.462 61 S N 0.738 116.591 115.700 0.255 0.000 2.370 61 S HA -0.028 4.442 4.470 0.000 0.000 0.226 61 S C 1.608 176.442 174.600 0.391 0.000 1.033 61 S CA 1.295 59.661 58.200 0.277 0.000 1.011 61 S CB -0.530 62.826 63.200 0.260 0.000 0.852 61 S HN 0.610 nan 8.310 nan 0.000 0.457 62 Y N 1.657 122.008 120.300 0.084 0.000 2.337 62 Y HA 0.143 4.693 4.550 0.000 0.000 0.293 62 Y C 2.806 178.738 175.900 0.055 0.000 1.123 62 Y CA -0.309 57.812 58.100 0.036 0.000 1.201 62 Y CB -1.117 37.314 38.460 -0.048 0.000 1.011 62 Y HN 0.170 nan 8.280 nan 0.000 0.545 63 S N 0.303 116.152 115.700 0.249 0.000 2.370 63 S HA -0.207 4.263 4.470 0.000 0.000 0.226 63 S C 1.907 176.597 174.600 0.151 0.000 1.033 63 S CA 1.426 59.726 58.200 0.166 0.000 1.011 63 S CB -0.711 62.584 63.200 0.157 0.000 0.852 63 S HN 0.489 nan 8.310 nan 0.000 0.457 64 F N 2.246 122.220 119.950 0.040 0.000 2.075 64 F HA -0.036 4.491 4.527 0.000 0.000 0.297 64 F C 1.814 177.599 175.800 -0.024 0.000 1.113 64 F CA 1.311 59.305 58.000 -0.010 0.000 1.218 64 F CB -0.454 38.496 39.000 -0.083 0.000 0.984 64 F HN 0.077 nan 8.300 nan 0.000 0.472 65 L N 0.085 121.271 121.223 -0.062 0.000 2.083 65 L HA -0.187 4.153 4.340 0.000 0.000 0.209 65 L C 2.341 179.076 176.870 -0.225 0.000 1.083 65 L CA 1.600 56.299 54.840 -0.235 0.000 0.752 65 L CB -0.745 41.264 42.059 -0.083 0.000 0.899 65 L HN 0.219 nan 8.230 nan 0.000 0.433 66 E N -0.517 119.608 120.200 -0.124 0.000 2.106 66 E HA -0.161 4.189 4.350 0.000 0.000 0.192 66 E C 2.335 178.881 176.600 -0.090 0.000 0.984 66 E CA 1.241 57.591 56.400 -0.085 0.000 0.806 66 E CB 0.016 29.714 29.700 -0.004 0.000 0.750 66 E HN 0.295 nan 8.360 nan 0.000 0.458 67 S N 0.640 116.270 115.700 -0.116 0.000 2.382 67 S HA -0.149 4.321 4.470 0.000 0.000 0.228 67 S C 1.721 176.212 174.600 -0.181 0.000 1.027 67 S CA 0.805 58.930 58.200 -0.125 0.000 0.991 67 S CB -0.104 63.038 63.200 -0.097 0.000 0.823 67 S HN 0.232 nan 8.310 nan 0.000 0.469 68 E N 1.172 121.199 120.200 -0.289 0.000 2.077 68 E HA -0.079 4.271 4.350 0.000 0.000 0.193 68 E C 2.111 178.619 176.600 -0.153 0.000 0.989 68 E CA 0.767 57.023 56.400 -0.240 0.000 0.800 68 E CB -0.402 29.134 29.700 -0.274 0.000 0.746 68 E HN 0.466 nan 8.360 nan 0.000 0.452 69 L N 0.474 121.603 121.223 -0.157 0.000 2.083 69 L HA -0.179 4.161 4.340 0.000 0.000 0.209 69 L C 2.618 179.460 176.870 -0.048 0.000 1.083 69 L CA 0.729 55.495 54.840 -0.123 0.000 0.752 69 L CB -0.404 41.537 42.059 -0.197 0.000 0.899 69 L HN 0.104 nan 8.230 nan 0.000 0.433 70 L N -0.694 120.504 121.223 -0.043 0.000 2.017 70 L HA -0.172 4.168 4.340 0.000 0.000 0.208 70 L C 2.007 178.836 176.870 -0.069 0.000 1.073 70 L CA 0.736 55.557 54.840 -0.032 0.000 0.745 70 L CB -0.395 41.644 42.059 -0.033 0.000 0.894 70 L HN 0.255 nan 8.230 nan 0.000 0.432 74 K N 0.624 121.039 120.400 0.025 0.000 2.374 74 K HA 0.525 4.845 4.320 0.000 0.000 0.196 74 K C 1.436 178.133 176.600 0.161 0.000 1.023 74 K CA 1.047 57.391 56.287 0.095 0.000 1.103 74 K CB 0.634 33.191 32.500 0.095 0.000 0.848 74 K HN 0.930 nan 8.250 nan 0.000 0.528 75 G N 0.952 109.808 108.800 0.094 0.000 2.660 75 G HA2 -0.283 3.678 3.960 0.000 0.000 0.215 75 G HA3 -0.283 3.678 3.960 0.000 0.000 0.215 75 G C -1.143 173.827 174.900 0.116 0.000 1.345 75 G CA -0.492 44.643 45.100 0.059 0.000 0.877 75 G HN 0.236 nan 8.290 nan 0.000 0.549 76 E N -0.240 119.976 120.200 0.027 0.000 2.200 76 E HA 0.610 4.960 4.350 0.000 0.000 0.283 76 E C -0.969 175.637 176.600 0.010 0.000 1.015 76 E CA -0.614 55.819 56.400 0.055 0.000 0.819 76 E CB 0.521 30.229 29.700 0.014 0.000 1.081 76 E HN 0.433 nan 8.360 nan 0.000 0.397 77 Y N 1.999 122.305 120.300 0.010 0.000 2.524 77 Y HA 0.304 4.854 4.550 0.000 0.000 0.344 77 Y C -0.325 175.579 175.900 0.008 0.000 1.012 77 Y CA -0.982 57.133 58.100 0.024 0.000 1.068 77 Y CB 1.871 40.306 38.460 -0.042 0.000 1.249 77 Y HN 0.448 nan 8.280 nan 0.000 0.468 78 D N 2.423 122.924 120.400 0.169 0.000 2.440 78 D HA 0.334 4.974 4.640 0.000 0.000 0.252 78 D C -1.310 175.015 176.300 0.042 0.000 1.180 78 D CA -0.178 53.878 54.000 0.093 0.000 0.894 78 D CB 0.481 41.327 40.800 0.077 0.000 1.111 78 D HN 0.460 nan 8.370 nan 0.000 0.544 79 L N 1.474 122.686 121.223 -0.019 0.000 2.375 79 L HA 0.336 4.676 4.340 0.000 0.000 0.271 79 L C 0.931 177.798 176.870 -0.006 0.000 1.107 79 L CA -0.793 53.968 54.840 -0.131 0.000 0.806 79 L CB 1.484 43.205 42.059 -0.563 0.000 1.146 79 L HN 0.277 nan 8.230 nan 0.000 0.447 80 S N 1.452 117.154 115.700 0.003 0.000 2.405 80 S HA 0.141 4.611 4.470 0.000 0.000 0.291 80 S C 0.111 174.843 174.600 0.219 0.000 1.137 80 S CA -0.727 57.512 58.200 0.065 0.000 1.061 80 S CB -0.114 63.075 63.200 -0.018 0.000 1.001 80 S HN 0.507 nan 8.310 nan 0.000 0.507 84 T N 0.948 115.530 114.554 0.046 0.000 2.896 84 T HA -0.018 4.332 4.350 0.000 0.000 0.263 84 T C 1.846 176.471 174.700 -0.126 0.000 1.050 84 T CA 1.673 63.750 62.100 -0.038 0.000 1.140 84 T CB -0.267 68.669 68.868 0.113 0.000 0.877 84 T HN 0.129 nan 8.240 nan 0.000 0.457 85 V N 0.949 120.743 119.914 -0.200 0.000 2.287 85 V HA -0.202 3.918 4.120 0.000 0.000 0.248 85 V C 2.012 177.820 176.094 -0.476 0.000 1.053 85 V CA 1.776 63.867 62.300 -0.348 0.000 1.027 85 V CB -0.702 30.922 31.823 -0.332 0.000 0.646 85 V HN 0.541 nan 8.190 nan 0.000 0.447 86 Y N 1.838 121.918 120.300 -0.366 0.000 2.053 86 Y HA -0.334 4.216 4.550 0.000 0.000 0.277 86 Y C 2.342 177.983 175.900 -0.431 0.000 1.159 86 Y CA 2.527 60.440 58.100 -0.312 0.000 1.125 86 Y CB -0.591 37.722 38.460 -0.244 0.000 0.969 86 Y HN 0.353 nan 8.280 nan 0.000 0.492 87 N N -1.024 117.335 118.700 -0.567 0.000 2.188 87 N HA -0.149 4.591 4.740 0.000 0.000 0.184 87 N C 1.644 176.783 175.510 -0.618 0.000 1.018 87 N CA 1.892 54.373 53.050 -0.949 0.000 0.858 87 N CB -0.270 37.116 38.487 -1.835 0.000 0.989 87 N HN 0.345 nan 8.380 nan 0.000 0.426 88 T N 0.043 114.421 114.554 -0.293 0.000 2.746 88 T HA -0.124 4.226 4.350 0.000 0.000 0.267 88 T C 1.211 175.977 174.700 0.110 0.000 1.039 88 T CA 1.032 63.164 62.100 0.053 0.000 1.142 88 T CB -0.358 68.610 68.868 0.166 0.000 0.866 88 T HN 0.236 nan 8.240 nan 0.000 0.444 89 Y N 1.524 121.760 120.300 -0.107 0.000 2.224 89 Y HA 0.051 4.601 4.550 0.000 0.000 0.289 89 Y C 2.242 178.033 175.900 -0.181 0.000 1.146 89 Y CA -0.197 57.826 58.100 -0.128 0.000 1.182 89 Y CB -1.103 37.277 38.460 -0.134 0.000 0.983 89 Y HN 0.212 nan 8.280 nan 0.000 0.524 90 L N -0.589 120.478 121.223 -0.259 0.000 2.056 90 L HA -0.208 4.132 4.340 0.000 0.000 0.207 90 L C 1.952 178.768 176.870 -0.090 0.000 1.078 90 L CA 1.468 56.147 54.840 -0.269 0.000 0.749 90 L CB -0.546 41.247 42.059 -0.443 0.000 0.901 90 L HN 0.072 nan 8.230 nan 0.000 0.433 91 D N -0.147 120.251 120.400 -0.004 0.000 2.144 91 D HA -0.160 4.480 4.640 0.000 0.000 0.200 91 D C 2.263 178.480 176.300 -0.139 0.000 0.978 91 D CA 0.915 54.979 54.000 0.107 0.000 0.833 91 D CB -0.082 40.945 40.800 0.377 0.000 0.961 91 D HN 0.144 nan 8.370 nan 0.000 0.470 92 R N 0.453 120.741 120.500 -0.353 0.000 2.096 92 R HA -0.068 4.272 4.340 0.000 0.000 0.235 92 R C 2.053 178.146 176.300 -0.345 0.000 1.127 92 R CA 1.267 56.784 56.100 -0.973 0.000 0.968 92 R CB -0.078 29.746 30.300 -0.792 0.000 0.861 92 R HN 0.099 nan 8.270 nan 0.000 0.440 93 A N 0.861 123.674 122.820 -0.011 0.000 1.877 93 A HA -0.245 4.075 4.320 0.000 0.000 0.216 93 A C 1.790 179.386 177.584 0.020 0.000 1.186 93 A CA 2.012 53.994 52.037 -0.091 0.000 0.620 93 A CB -0.760 18.194 19.000 -0.076 0.000 0.822 93 A HN 0.548 nan 8.150 nan 0.000 0.443 94 D N -0.346 120.130 120.400 0.127 0.000 2.123 94 D HA -0.062 4.578 4.640 0.000 0.000 0.196 94 D C 1.980 178.300 176.300 0.034 0.000 0.992 94 D CA 1.730 55.850 54.000 0.201 0.000 0.833 94 D CB -0.184 40.694 40.800 0.130 0.000 0.954 94 D HN 0.351 nan 8.370 nan 0.000 0.455 95 A N 0.380 123.150 122.820 -0.083 0.000 1.933 95 A HA 0.048 4.369 4.320 0.000 0.000 0.218 95 A C 2.383 179.895 177.584 -0.119 0.000 1.175 95 A CA 2.073 54.059 52.037 -0.084 0.000 0.628 95 A CB -1.086 17.824 19.000 -0.150 0.000 0.814 95 A HN 0.350 nan 8.150 nan 0.000 0.444 96 A N -0.563 122.143 122.820 -0.189 0.000 1.877 96 A HA -0.018 4.302 4.320 0.000 0.000 0.216 96 A C 2.240 179.687 177.584 -0.229 0.000 1.186 96 A CA 1.867 53.793 52.037 -0.185 0.000 0.620 96 A CB -0.949 17.935 19.000 -0.193 0.000 0.822 96 A HN 0.392 nan 8.150 nan 0.000 0.443 97 V N 0.039 119.775 119.914 -0.297 0.000 2.358 97 V HA -0.239 3.881 4.120 0.000 0.000 0.246 97 V C 2.620 178.498 176.094 -0.360 0.000 1.047 97 V CA 2.116 64.161 62.300 -0.425 0.000 1.035 97 V CB -0.816 30.614 31.823 -0.655 0.000 0.658 97 V HN 0.508 nan 8.190 nan 0.000 0.452 98 R N 0.535 120.924 120.500 -0.186 0.000 2.120 98 R HA -0.120 4.220 4.340 0.000 0.000 0.234 98 R C 2.049 178.261 176.300 -0.146 0.000 1.123 98 R CA 1.833 57.847 56.100 -0.143 0.000 0.975 98 R CB -0.581 29.712 30.300 -0.012 0.000 0.866 98 R HN 0.702 nan 8.270 nan 0.000 0.446 99 T N -2.659 111.841 114.554 -0.089 0.000 3.206 99 T HA 0.052 4.403 4.350 0.000 0.000 0.253 99 T C 0.041 174.785 174.700 0.073 0.000 1.042 99 T CA -0.344 61.775 62.100 0.030 0.000 0.931 99 T CB -0.206 68.691 68.868 0.048 0.000 1.029 99 T HN 0.316 nan 8.240 nan 0.000 0.564 100 H N 0.860 119.885 119.070 -0.074 0.000 2.655 100 H HA -0.222 4.334 4.556 0.000 0.000 0.313 100 H C 1.564 176.838 175.328 -0.090 0.000 1.141 100 H CA 0.995 56.988 56.048 -0.092 0.000 1.138 100 H CB -1.800 27.921 29.762 -0.069 0.000 1.446 100 H HN 0.889 nan 8.280 nan 0.000 0.415 101 G N -0.628 108.144 108.800 -0.047 0.000 2.194 101 G HA2 -0.310 3.650 3.960 0.000 0.000 0.236 101 G HA3 -0.310 3.650 3.960 0.000 0.000 0.236 101 G C 0.849 175.733 174.900 -0.027 0.000 0.987 101 G CA 0.611 45.679 45.100 -0.054 0.000 0.635 101 G HN 0.472 nan 8.290 nan 0.000 0.520 102 D N 0.305 120.706 120.400 0.002 0.000 2.084 102 D HA 0.036 4.676 4.640 0.000 0.000 0.194 102 D C 1.745 178.051 176.300 0.010 0.000 0.990 102 D CA 1.199 55.208 54.000 0.015 0.000 0.826 102 D CB -0.212 40.611 40.800 0.039 0.000 0.971 102 D HN 0.386 nan 8.370 nan 0.000 0.453 103 V N 2.289 122.207 119.914 0.007 0.000 2.450 103 V HA 0.014 4.134 4.120 0.000 0.000 0.281 103 V C 0.633 176.685 176.094 -0.071 0.000 1.019 103 V CA -0.271 62.019 62.300 -0.017 0.000 1.062 103 V CB 0.257 32.051 31.823 -0.048 0.000 0.979 103 V HN 0.192 nan 8.190 nan 0.000 0.477 104 S N 5.465 121.126 115.700 -0.064 0.000 2.572 104 S HA 0.408 4.878 4.470 0.000 0.000 0.279 104 S C -0.691 173.840 174.600 -0.114 0.000 1.341 104 S CA -0.448 57.709 58.200 -0.073 0.000 1.043 104 S CB 0.566 63.722 63.200 -0.073 0.000 0.887 104 S HN 0.526 nan 8.310 nan 0.000 0.516 105 F N 2.799 122.615 119.950 -0.224 0.000 2.375 105 F HA 0.594 5.121 4.527 0.000 0.000 0.361 105 F C 0.184 175.846 175.800 -0.230 0.000 1.117 105 F CA 0.031 57.868 58.000 -0.270 0.000 1.037 105 F CB 0.846 39.697 39.000 -0.248 0.000 1.192 105 F HN 0.998 nan 8.300 nan 0.000 0.452 106 S N 3.376 118.593 115.700 -0.805 0.000 2.727 106 S HA 0.314 4.784 4.470 0.000 0.000 0.278 106 S C -0.029 174.187 174.600 -0.640 0.000 1.186 106 S CA -0.846 57.005 58.200 -0.581 0.000 0.836 106 S CB 1.693 64.727 63.200 -0.277 0.000 1.186 106 S HN 0.616 nan 8.310 nan 0.000 0.499 107 Q N 0.060 119.666 119.800 -0.324 0.000 2.389 107 Q HA 0.216 4.556 4.340 0.000 0.000 0.204 107 Q C 1.213 177.406 176.000 0.323 0.000 0.944 107 Q CA 0.677 56.435 55.803 -0.074 0.000 0.908 107 Q CB -0.299 28.499 28.738 0.099 0.000 1.002 107 Q HN 0.774 nan 8.270 nan 0.000 0.493 108 G N -0.108 108.756 108.800 0.107 0.000 2.570 108 G HA2 0.476 4.436 3.960 0.000 0.000 0.276 108 G HA3 0.476 4.436 3.960 0.000 0.000 0.276 108 G C -0.000 174.655 174.900 -0.408 0.000 1.346 108 G CA 0.233 45.377 45.100 0.072 0.000 1.034 108 G HN 0.320 nan 8.290 nan 0.000 0.512 109 G N -1.886 106.375 108.800 -0.898 0.000 2.348 109 G HA2 0.629 4.589 3.960 0.000 0.000 0.296 109 G HA3 0.629 4.589 3.960 0.000 0.000 0.296 109 G C -0.696 173.705 174.900 -0.832 0.000 1.258 109 G CA 0.550 44.847 45.100 -1.338 0.000 0.868 109 G HN 1.692 nan 8.290 nan 0.000 0.488 110 S N -1.506 113.773 115.700 -0.702 0.000 2.661 110 S HA 0.674 5.144 4.470 0.000 0.000 0.285 110 S C 0.389 174.910 174.600 -0.132 0.000 1.138 110 S CA -0.555 57.397 58.200 -0.412 0.000 0.855 110 S CB 1.358 64.347 63.200 -0.352 0.000 1.136 110 S HN 0.522 nan 8.310 nan 0.000 0.484 111 F N 0.182 120.155 119.950 0.039 0.000 2.171 111 F HA 0.033 4.560 4.527 0.000 0.000 0.300 111 F C 2.206 178.052 175.800 0.077 0.000 1.090 111 F CA 1.209 59.246 58.000 0.061 0.000 1.293 111 F CB -1.092 37.899 39.000 -0.015 0.000 1.013 111 F HN 0.800 nan 8.300 nan 0.000 0.486 112 Y N 1.388 121.730 120.300 0.071 0.000 2.274 112 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 112 Y C 2.066 177.956 175.900 -0.016 0.000 1.145 112 Y CA 1.397 59.497 58.100 0.000 0.000 1.203 112 Y CB -0.714 37.681 38.460 -0.109 0.000 0.984 112 Y HN -0.004 nan 8.280 nan 0.000 0.533 113 D N 0.100 120.370 120.400 -0.217 0.000 2.133 113 D HA -0.227 4.413 4.640 0.000 0.000 0.195 113 D C 2.265 178.589 176.300 0.041 0.000 0.997 113 D CA 1.633 55.486 54.000 -0.244 0.000 0.840 113 D CB -0.501 40.060 40.800 -0.397 0.000 0.947 113 D HN 0.487 nan 8.370 nan 0.000 0.452 114 A N 0.424 123.354 122.820 0.183 0.000 1.898 114 A HA -0.072 4.248 4.320 0.000 0.000 0.216 114 A C 2.435 180.110 177.584 0.151 0.000 1.181 114 A CA 0.756 52.933 52.037 0.234 0.000 0.620 114 A CB -0.621 18.532 19.000 0.256 0.000 0.819 114 A HN 0.186 nan 8.150 nan 0.000 0.442 115 L N -2.274 118.997 121.223 0.079 0.000 2.072 115 L HA -0.137 4.203 4.340 0.000 0.000 0.205 115 L C 2.577 179.390 176.870 -0.094 0.000 1.079 115 L CA 1.615 56.483 54.840 0.046 0.000 0.752 115 L CB -0.691 41.456 42.059 0.148 0.000 0.906 115 L HN 0.577 nan 8.230 nan 0.000 0.436 116 Y N 1.062 121.089 120.300 -0.453 0.000 2.181 116 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 116 Y C 1.800 177.472 175.900 -0.381 0.000 1.146 116 Y CA 0.750 58.533 58.100 -0.528 0.000 1.164 116 Y CB -0.638 37.304 38.460 -0.863 0.000 0.982 116 Y HN 0.042 nan 8.280 nan 0.000 0.515 120 T N 0.228 114.314 114.554 -0.780 0.000 3.004 120 T HA 0.143 4.493 4.350 0.000 0.000 0.243 120 T C 1.401 175.737 174.700 -0.607 0.000 1.020 120 T CA 0.735 62.316 62.100 -0.866 0.000 1.145 120 T CB -0.042 67.909 68.868 -1.528 0.000 0.876 120 T HN -0.047 nan 8.240 nan 0.000 0.449 121 F N 1.254 121.139 119.950 -0.108 0.000 2.622 121 F HA 0.518 5.045 4.527 0.000 0.000 0.288 121 F C 1.730 177.675 175.800 0.241 0.000 1.120 121 F CA 0.017 58.063 58.000 0.077 0.000 1.423 121 F CB -0.482 38.543 39.000 0.042 0.000 1.127 121 F HN 0.388 nan 8.300 nan 0.000 0.588 122 G N 0.800 109.736 108.800 0.228 0.000 2.582 122 G HA2 -0.081 3.879 3.960 0.000 0.000 0.222 122 G HA3 -0.081 3.879 3.960 0.000 0.000 0.222 122 G C -1.359 173.735 174.900 0.324 0.000 1.311 122 G CA -0.797 44.439 45.100 0.226 0.000 0.915 122 G HN 0.143 nan 8.290 nan 0.000 0.528 123 L N -0.420 120.951 121.223 0.246 0.000 2.393 123 L HA 0.841 5.181 4.340 0.000 0.000 0.260 123 L C 0.258 177.084 176.870 -0.074 0.000 1.002 123 L CA -1.180 53.751 54.840 0.152 0.000 0.818 123 L CB 2.265 44.463 42.059 0.231 0.000 1.369 123 L HN 1.391 nan 8.230 nan 0.000 0.412 124 V N -0.514 119.160 119.914 -0.401 0.000 3.007 124 V HA 0.715 4.835 4.120 0.000 0.000 0.311 124 V C -2.812 172.881 176.094 -0.668 0.000 1.120 124 V CA -2.385 59.425 62.300 -0.816 0.000 0.980 124 V CB 2.053 33.194 31.823 -1.137 0.000 1.033 124 V HN 0.472 nan 8.190 nan 0.000 0.429 125 P HA 0.245 nan 4.420 nan 0.000 0.271 125 P C 0.583 177.669 177.300 -0.356 0.000 1.218 125 P CA 0.149 62.900 63.100 -0.583 0.000 0.780 125 P CB 0.914 32.188 31.700 -0.710 0.000 0.901 126 E N 3.019 123.120 120.200 -0.165 0.000 2.108 126 E HA -0.297 4.053 4.350 0.000 0.000 0.203 126 E C 1.531 178.071 176.600 -0.100 0.000 1.022 126 E CA 2.043 58.392 56.400 -0.085 0.000 0.823 126 E CB -0.483 29.211 29.700 -0.010 0.000 0.744 126 E HN 0.534 nan 8.360 nan 0.000 0.456 127 E N 0.551 120.693 120.200 -0.098 0.000 2.265 127 E HA -0.149 4.201 4.350 0.000 0.000 0.196 127 E C 0.301 176.825 176.600 -0.127 0.000 0.996 127 E CA 0.688 57.041 56.400 -0.078 0.000 0.832 127 E CB -0.216 29.465 29.700 -0.032 0.000 0.756 127 E HN 0.280 nan 8.360 nan 0.000 0.491 131 P HA 0.315 nan 4.420 nan 0.000 0.271 131 P C 0.183 177.474 177.300 -0.016 0.000 1.216 131 P CA 0.482 63.641 63.100 0.098 0.000 0.776 131 P CB 0.675 32.471 31.700 0.161 0.000 0.881 136 A N -0.396 122.414 122.820 -0.016 0.000 2.872 136 A HA -0.182 4.138 4.320 0.000 0.000 0.273 136 A C -0.305 177.292 177.584 0.022 0.000 1.442 136 A CA 1.777 53.817 52.037 0.006 0.000 0.801 136 A CB -1.938 17.088 19.000 0.043 0.000 1.031 136 A HN 0.555 nan 8.150 nan 0.000 0.582 137 D N -1.962 118.420 120.400 -0.031 0.000 2.497 137 D HA 0.709 5.349 4.640 0.000 0.000 0.243 137 D C 1.326 177.605 176.300 -0.035 0.000 1.039 137 D CA 0.530 54.542 54.000 0.020 0.000 1.052 137 D CB 1.291 42.178 40.800 0.145 0.000 1.344 137 D HN 0.514 nan 8.370 nan 0.000 0.553 138 T N -2.481 112.080 114.554 0.011 0.000 3.040 138 T HA 0.430 4.780 4.350 0.000 0.000 0.266 138 T C 0.433 175.156 174.700 0.039 0.000 1.005 138 T CA -0.127 61.979 62.100 0.010 0.000 0.906 138 T CB -0.029 68.851 68.868 0.019 0.000 1.082 138 T HN 0.139 nan 8.240 nan 0.000 0.531 139 L N 0.881 122.143 121.223 0.065 0.000 2.371 139 L HA 0.602 4.942 4.340 0.000 0.000 0.262 139 L C -0.233 176.727 176.870 0.150 0.000 1.006 139 L CA -1.234 53.657 54.840 0.085 0.000 0.818 139 L CB 2.279 44.374 42.059 0.061 0.000 1.354 139 L HN -0.053 nan 8.230 nan 0.000 0.415 140 S N 1.758 117.532 115.700 0.123 0.000 2.549 140 S HA 0.159 4.629 4.470 0.000 0.000 0.283 140 S C -0.220 174.447 174.600 0.112 0.000 1.320 140 S CA -0.161 58.122 58.200 0.139 0.000 1.058 140 S CB 0.117 63.207 63.200 -0.183 0.000 0.882 140 S HN 0.519 nan 8.310 nan 0.000 0.498 141 N N 1.200 120.063 118.700 0.272 0.000 2.581 141 N HA 0.187 4.927 4.740 0.000 0.000 0.279 141 N C -0.896 174.698 175.510 0.140 0.000 1.124 141 N CA -0.392 52.698 53.050 0.067 0.000 0.833 141 N CB 0.577 39.059 38.487 -0.008 0.000 1.338 141 N HN 0.722 nan 8.380 nan 0.000 0.533 142 H N 1.273 120.352 119.070 0.015 0.000 2.505 142 H HA 0.157 4.713 4.556 0.000 0.000 0.286 142 H C 0.667 175.944 175.328 -0.086 0.000 1.072 142 H CA -0.093 55.954 56.048 -0.001 0.000 1.141 142 H CB 0.845 30.670 29.762 0.104 0.000 1.550 142 H HN 0.421 nan 8.280 nan 0.000 0.547 143 T N 0.369 114.928 114.554 0.009 0.000 2.746 143 T HA -0.188 4.162 4.350 0.000 0.000 0.267 143 T C 1.878 176.514 174.700 -0.107 0.000 1.039 143 T CA 1.394 63.468 62.100 -0.045 0.000 1.142 143 T CB 0.135 68.975 68.868 -0.047 0.000 0.866 143 T HN 0.521 nan 8.240 nan 0.000 0.444 144 E N 0.491 120.598 120.200 -0.155 0.000 2.072 144 E HA -0.089 4.261 4.350 0.000 0.000 0.190 144 E C 2.206 178.545 176.600 -0.435 0.000 0.982 144 E CA 0.570 56.839 56.400 -0.217 0.000 0.803 144 E CB -0.175 29.446 29.700 -0.131 0.000 0.755 144 E HN 0.268 nan 8.360 nan 0.000 0.453 145 L N 0.965 121.798 121.223 -0.649 0.000 2.013 145 L HA -0.200 4.140 4.340 0.000 0.000 0.212 145 L C 2.244 178.871 176.870 -0.405 0.000 1.073 145 L CA 2.119 56.478 54.840 -0.801 0.000 0.753 145 L CB -0.778 40.922 42.059 -0.598 0.000 0.890 145 L HN 0.024 nan 8.230 nan 0.000 0.432 146 S N -0.312 115.251 115.700 -0.229 0.000 2.368 146 S HA -0.112 4.358 4.470 0.000 0.000 0.225 146 S C 2.090 176.625 174.600 -0.108 0.000 1.030 146 S CA 1.042 59.164 58.200 -0.130 0.000 0.999 146 S CB -0.618 62.524 63.200 -0.096 0.000 0.844 146 S HN 0.714 nan 8.310 nan 0.000 0.459 147 A N 1.352 124.095 122.820 -0.129 0.000 1.908 147 A HA -0.052 4.268 4.320 0.000 0.000 0.218 147 A C 2.113 179.636 177.584 -0.101 0.000 1.181 147 A CA 1.235 53.214 52.037 -0.098 0.000 0.627 147 A CB -0.677 18.268 19.000 -0.092 0.000 0.818 147 A HN 0.454 nan 8.150 nan 0.000 0.445 148 L N -0.507 120.627 121.223 -0.149 0.000 2.023 148 L HA -0.132 4.208 4.340 0.000 0.000 0.205 148 L C 3.064 179.865 176.870 -0.115 0.000 1.073 148 L CA 1.850 56.614 54.840 -0.127 0.000 0.745 148 L CB -0.863 41.105 42.059 -0.152 0.000 0.900 148 L HN 0.641 nan 8.230 nan 0.000 0.435 149 T N -4.147 110.325 114.554 -0.136 0.000 2.857 149 T HA -0.123 4.227 4.350 0.000 0.000 0.266 149 T C 1.457 176.098 174.700 -0.099 0.000 1.048 149 T CA 1.023 63.058 62.100 -0.108 0.000 1.139 149 T CB -0.354 68.468 68.868 -0.076 0.000 0.874 149 T HN 0.149 nan 8.240 nan 0.000 0.455 150 D N 2.722 123.142 120.400 0.033 0.000 2.123 150 D HA 0.113 4.753 4.640 0.000 0.000 0.196 150 D C 1.483 177.741 176.300 -0.069 0.000 0.992 150 D CA 1.240 55.271 54.000 0.052 0.000 0.833 150 D CB -0.785 40.048 40.800 0.054 0.000 0.954 150 D HN 0.685 nan 8.370 nan 0.000 0.455 154 A N 0.589 123.269 122.820 -0.234 0.000 1.933 154 A HA 0.061 4.381 4.320 0.000 0.000 0.218 154 A C 2.161 179.645 177.584 -0.167 0.000 1.175 154 A CA 2.550 54.484 52.037 -0.171 0.000 0.628 154 A CB -0.522 18.412 19.000 -0.110 0.000 0.814 154 A HN 0.975 nan 8.150 nan 0.000 0.444 155 A N -0.404 122.318 122.820 -0.163 0.000 2.015 155 A HA 0.013 4.333 4.320 0.000 0.000 0.219 155 A C 1.949 179.428 177.584 -0.176 0.000 1.163 155 A CA 1.516 53.470 52.037 -0.137 0.000 0.646 155 A CB -0.335 18.602 19.000 -0.106 0.000 0.806 155 A HN 0.422 nan 8.150 nan 0.000 0.448 156 I N -0.730 119.676 120.570 -0.273 0.000 2.385 156 I HA -0.033 4.137 4.170 0.000 0.000 0.244 156 I C 2.857 178.766 176.117 -0.347 0.000 1.089 156 I CA 1.342 62.418 61.300 -0.374 0.000 1.410 156 I CB -1.632 35.953 38.000 -0.691 0.000 1.117 156 I HN 0.308 nan 8.210 nan 0.000 0.429 157 A N 0.729 123.328 122.820 -0.367 0.000 1.968 157 A HA -0.116 4.204 4.320 0.000 0.000 0.217 157 A C 2.010 179.507 177.584 -0.144 0.000 1.169 157 A CA 1.292 53.150 52.037 -0.299 0.000 0.638 157 A CB -0.249 18.571 19.000 -0.300 0.000 0.812 157 A HN 0.408 nan 8.150 nan 0.000 0.446 158 K N -0.835 119.490 120.400 -0.124 0.000 2.413 158 K HA 0.232 4.552 4.320 0.000 0.000 0.204 158 K C 0.900 177.464 176.600 -0.061 0.000 1.041 158 K CA 0.231 56.476 56.287 -0.069 0.000 1.082 158 K CB 0.954 33.412 32.500 -0.070 0.000 0.871 158 K HN 0.359 nan 8.250 nan 0.000 0.535 159 G N 0.968 109.722 108.800 -0.077 0.000 2.543 159 G HA2 0.101 4.061 3.960 0.000 0.000 0.267 159 G HA3 0.101 4.061 3.960 0.000 0.000 0.267 159 G C 0.141 175.015 174.900 -0.044 0.000 1.406 159 G CA -0.268 44.794 45.100 -0.063 0.000 1.048 159 G HN -0.050 nan 8.290 nan 0.000 0.548 160 K N -0.958 119.418 120.400 -0.040 0.000 2.373 160 K HA 0.339 4.659 4.320 0.000 0.000 0.202 160 K C 0.470 177.056 176.600 -0.025 0.000 1.025 160 K CA -0.206 56.064 56.287 -0.029 0.000 1.115 160 K CB 0.002 32.486 32.500 -0.027 0.000 0.858 160 K HN 0.224 nan 8.250 nan 0.000 0.525 161 L N 1.530 122.733 121.223 -0.034 0.000 2.513 161 L HA 0.070 4.410 4.340 0.000 0.000 0.272 161 L C 1.308 178.171 176.870 -0.012 0.000 1.187 161 L CA -0.026 54.797 54.840 -0.028 0.000 0.895 161 L CB 0.574 42.606 42.059 -0.046 0.000 1.147 161 L HN 0.096 nan 8.230 nan 0.000 0.483 162 R N 2.149 122.648 120.500 -0.003 0.000 2.237 162 R HA 0.148 4.488 4.340 0.000 0.000 0.195 162 R C 0.248 176.557 176.300 0.015 0.000 0.956 162 R CA 0.361 56.465 56.100 0.008 0.000 1.029 162 R CB 0.261 30.563 30.300 0.003 0.000 0.972 162 R HN 0.478 nan 8.270 nan 0.000 0.493 163 K N 1.139 121.547 120.400 0.013 0.000 2.687 163 K HA 0.279 4.599 4.320 0.000 0.000 0.249 163 K C -1.000 175.617 176.600 0.028 0.000 0.994 163 K CA -0.295 56.005 56.287 0.022 0.000 0.913 163 K CB 1.064 33.577 32.500 0.021 0.000 1.202 163 K HN -0.097 nan 8.250 nan 0.000 0.460 164 L N 3.277 124.525 121.223 0.042 0.000 2.417 164 L HA 0.227 4.567 4.340 0.000 0.000 0.268 164 L C 0.594 177.516 176.870 0.086 0.000 1.158 164 L CA -0.414 54.471 54.840 0.074 0.000 0.819 164 L CB 0.821 42.954 42.059 0.124 0.000 1.112 164 L HN 0.535 nan 8.230 nan 0.000 0.458 165 Q N 1.281 121.136 119.800 0.093 0.000 2.299 165 Q HA 0.381 4.721 4.340 0.000 0.000 0.246 165 Q C -0.498 175.539 176.000 0.061 0.000 0.935 165 Q CA -0.304 55.538 55.803 0.066 0.000 0.887 165 Q CB 1.676 30.445 28.738 0.053 0.000 1.223 165 Q HN 0.773 nan 8.270 nan 0.000 0.439 166 S N 0.004 115.725 115.700 0.036 0.000 2.588 166 S HA 0.473 4.943 4.470 0.000 0.000 0.275 166 S C -1.014 173.592 174.600 0.010 0.000 1.130 166 S CA -1.144 57.066 58.200 0.018 0.000 0.855 166 S CB 1.577 64.788 63.200 0.019 0.000 1.116 166 S HN 0.641 nan 8.310 nan 0.000 0.472 167 D N -0.147 120.253 120.400 -0.000 0.000 2.478 167 D HA 0.201 4.841 4.640 0.000 0.000 0.274 167 D C 1.246 177.547 176.300 0.003 0.000 1.234 167 D CA -0.530 53.470 54.000 0.000 0.000 1.069 167 D CB 0.167 40.964 40.800 -0.005 0.000 1.113 167 D HN 0.601 nan 8.370 nan 0.000 0.571 168 E N -0.378 119.824 120.200 0.003 0.000 2.347 168 E HA -0.151 4.199 4.350 0.000 0.000 0.196 168 E C 0.152 176.754 176.600 0.005 0.000 1.008 168 E CA 0.593 56.996 56.400 0.005 0.000 0.852 168 E CB -0.583 29.120 29.700 0.005 0.000 0.783 168 E HN 0.378 nan 8.360 nan 0.000 0.505 169 N N 1.761 120.462 118.700 0.002 0.000 2.276 169 N HA 0.020 4.761 4.740 0.000 0.000 0.212 169 N C -0.354 175.157 175.510 0.000 0.000 1.127 169 N CA 0.029 53.080 53.050 0.002 0.000 0.834 169 N CB 0.051 38.538 38.487 0.001 0.000 1.014 169 N HN 0.124 nan 8.380 nan 0.000 0.491 170 N N -0.533 118.168 118.700 0.001 0.000 2.741 170 N HA -0.188 4.552 4.740 0.000 0.000 0.251 170 N C 0.102 175.606 175.510 -0.010 0.000 1.112 170 N CA 0.914 53.965 53.050 0.002 0.000 0.750 170 N CB -1.434 37.058 38.487 0.008 0.000 1.119 170 N HN 0.398 nan 8.380 nan 0.000 0.561 174 W N 1.483 122.763 121.300 -0.034 0.000 2.363 174 W HA -0.065 4.595 4.660 0.000 0.000 0.296 174 W C 1.425 177.912 176.519 -0.053 0.000 1.212 174 W CA 1.292 58.607 57.345 -0.050 0.000 1.260 174 W CB -0.689 28.729 29.460 -0.070 0.000 1.131 174 W HN 0.165 nan 8.180 nan 0.000 0.530 175 K N 1.117 120.838 120.400 -1.132 0.000 2.057 175 K HA -0.133 4.188 4.320 0.000 0.000 0.207 175 K C 2.207 178.564 176.600 -0.406 0.000 1.049 175 K CA 1.883 57.542 56.287 -1.046 0.000 0.931 175 K CB -0.226 31.642 32.500 -1.053 0.000 0.714 175 K HN 0.100 nan 8.250 nan 0.000 0.440 176 K N 0.573 120.813 120.400 -0.266 0.000 2.057 176 K HA -0.122 4.199 4.320 0.000 0.000 0.207 176 K C 2.251 178.826 176.600 -0.041 0.000 1.049 176 K CA 1.271 57.490 56.287 -0.114 0.000 0.931 176 K CB -0.165 32.291 32.500 -0.075 0.000 0.714 176 K HN 0.121 nan 8.250 nan 0.000 0.440 177 A N 1.133 123.942 122.820 -0.018 0.000 1.877 177 A HA -0.129 4.191 4.320 0.000 0.000 0.216 177 A C 2.407 180.035 177.584 0.073 0.000 1.186 177 A CA 1.507 53.571 52.037 0.044 0.000 0.620 177 A CB -0.715 18.331 19.000 0.076 0.000 0.822 177 A HN 0.073 nan 8.150 nan 0.000 0.443 178 V N -0.150 119.810 119.914 0.078 0.000 2.427 178 V HA -0.212 3.908 4.120 0.000 0.000 0.248 178 V C 3.020 179.240 176.094 0.211 0.000 1.051 178 V CA 1.813 64.201 62.300 0.147 0.000 1.048 178 V CB -1.211 30.705 31.823 0.154 0.000 0.666 178 V HN 0.623 nan 8.190 nan 0.000 0.456 179 A N 0.183 123.040 122.820 0.063 0.000 1.877 179 A HA -0.111 4.209 4.320 0.000 0.000 0.216 179 A C 2.452 180.169 177.584 0.221 0.000 1.186 179 A CA 2.053 54.145 52.037 0.091 0.000 0.620 179 A CB -0.845 18.167 19.000 0.021 0.000 0.822 179 A HN 0.556 nan 8.150 nan 0.000 0.443 180 A N -0.617 122.290 122.820 0.145 0.000 1.908 180 A HA -0.021 4.299 4.320 0.000 0.000 0.218 180 A C 2.227 179.914 177.584 0.171 0.000 1.181 180 A CA 1.909 54.028 52.037 0.137 0.000 0.627 180 A CB -0.887 18.162 19.000 0.083 0.000 0.818 180 A HN 0.409 nan 8.150 nan 0.000 0.445 181 V N -0.772 119.249 119.914 0.179 0.000 2.379 181 V HA -0.237 3.883 4.120 0.000 0.000 0.245 181 V C 2.309 178.554 176.094 0.251 0.000 1.044 181 V CA 2.304 64.716 62.300 0.187 0.000 1.036 181 V CB -1.099 30.786 31.823 0.103 0.000 0.664 181 V HN 0.712 nan 8.190 nan 0.000 0.453 182 H N -0.002 119.210 119.070 0.237 0.000 2.387 182 H HA -0.156 4.400 4.556 0.000 0.000 0.299 182 H C 2.473 178.012 175.328 0.352 0.000 1.090 182 H CA 1.862 58.093 56.048 0.305 0.000 1.332 182 H CB -0.067 29.848 29.762 0.255 0.000 1.386 182 H HN 0.471 nan 8.280 nan 0.000 0.516 183 Q N -0.118 119.936 119.800 0.424 0.000 2.124 183 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 183 Q C 2.244 178.316 176.000 0.120 0.000 0.977 183 Q CA 1.263 57.185 55.803 0.198 0.000 0.850 183 Q CB -0.024 28.784 28.738 0.116 0.000 0.901 183 Q HN 0.519 nan 8.270 nan 0.000 0.429 184 I N -0.589 120.053 120.570 0.120 0.000 2.361 184 I HA -0.280 3.890 4.170 0.000 0.000 0.251 184 I C 1.411 177.458 176.117 -0.116 0.000 1.133 184 I CA 1.325 62.611 61.300 -0.023 0.000 1.413 184 I CB -0.031 37.929 38.000 -0.067 0.000 1.073 184 I HN 0.193 nan 8.210 nan 0.000 0.424 185 Y N -0.770 119.597 120.300 0.112 0.000 2.503 185 Y HA 0.134 4.685 4.550 0.000 0.000 0.277 185 Y C 1.997 178.011 175.900 0.191 0.000 1.102 185 Y CA 0.567 58.772 58.100 0.175 0.000 1.261 185 Y CB 0.148 38.666 38.460 0.096 0.000 1.096 185 Y HN -0.010 nan 8.280 nan 0.000 0.546 186 L N -1.700 119.677 121.223 0.257 0.000 2.537 186 L HA 0.456 4.796 4.340 0.000 0.000 0.224 186 L C 0.724 177.632 176.870 0.062 0.000 1.065 186 L CA 0.439 55.385 54.840 0.178 0.000 0.860 186 L CB 0.275 42.468 42.059 0.224 0.000 1.086 186 L HN 0.243 nan 8.230 nan 0.000 0.482 187 G N 0.010 108.821 108.800 0.019 0.000 2.440 187 G HA2 -0.082 3.878 3.960 0.000 0.000 0.684 187 G HA3 -0.082 3.878 3.960 0.000 0.000 0.684 187 G C -1.089 173.732 174.900 -0.133 0.000 1.309 187 G CA -0.962 44.107 45.100 -0.051 0.000 0.931 187 G HN -0.234 nan 8.290 nan 0.000 0.612 188 V N 3.047 122.893 119.914 -0.114 0.000 2.406 188 V HA 0.477 4.597 4.120 0.000 0.000 0.272 188 V C -1.177 174.830 176.094 -0.144 0.000 1.043 188 V CA -0.798 61.420 62.300 -0.137 0.000 0.915 188 V CB 1.176 32.962 31.823 -0.062 0.000 0.988 188 V HN 0.719 nan 8.190 nan 0.000 0.466 189 P HA 0.263 nan 4.420 nan 0.000 0.271 189 P C -2.547 174.782 177.300 0.048 0.000 1.216 189 P CA -1.171 61.910 63.100 -0.031 0.000 0.771 189 P CB 0.192 31.877 31.700 -0.026 0.000 0.864 190 P HA 0.224 nan 4.420 nan 0.000 0.279 190 P C 0.380 177.779 177.300 0.165 0.000 1.239 190 P CA -0.113 63.039 63.100 0.086 0.000 0.789 190 P CB 1.624 33.360 31.700 0.060 0.000 0.933 191 E N 1.097 121.385 120.200 0.146 0.000 2.140 191 E HA 0.028 4.378 4.350 0.000 0.000 0.191 191 E C 0.291 176.972 176.600 0.136 0.000 0.973 191 E CA 0.803 57.288 56.400 0.142 0.000 0.829 191 E CB 0.241 29.999 29.700 0.097 0.000 0.781 191 E HN 0.455 nan 8.360 nan 0.000 0.466 192 K N 0.241 120.721 120.400 0.134 0.000 2.477 192 K HA 0.458 4.778 4.320 0.000 0.000 0.255 192 K C -0.904 175.795 176.600 0.165 0.000 0.952 192 K CA -0.641 55.672 56.287 0.043 0.000 0.826 192 K CB 2.404 34.903 32.500 -0.002 0.000 1.331 192 K HN -0.078 nan 8.250 nan 0.000 0.437 193 F N -2.535 117.430 119.950 0.026 0.000 2.741 193 F HA 0.466 4.993 4.527 0.000 0.000 0.311 193 F C -0.992 174.857 175.800 0.081 0.000 1.149 193 F CA -0.964 57.047 58.000 0.018 0.000 0.930 193 F CB 1.402 40.374 39.000 -0.047 0.000 1.312 193 F HN 0.188 nan 8.300 nan 0.000 0.450 194 T N 1.549 116.274 114.554 0.284 0.000 2.797 194 T HA 0.482 4.832 4.350 0.000 0.000 0.279 194 T C -2.104 172.838 174.700 0.403 0.000 0.991 194 T CA -0.390 61.846 62.100 0.226 0.000 0.979 194 T CB 0.902 69.838 68.868 0.112 0.000 0.943 194 T HN 0.664 nan 8.240 nan 0.000 0.444 195 Y N 2.519 122.993 120.300 0.290 0.000 2.332 195 Y HA 0.336 4.886 4.550 0.000 0.000 0.325 195 Y C 0.069 176.118 175.900 0.247 0.000 1.054 195 Y CA -1.158 57.104 58.100 0.271 0.000 1.119 195 Y CB 0.867 39.518 38.460 0.318 0.000 1.168 195 Y HN 0.724 nan 8.280 nan 0.000 0.439 196 K N 4.889 125.119 120.400 -0.283 0.000 3.278 196 K HA -0.233 4.087 4.320 0.000 0.000 0.270 196 K C 0.894 177.464 176.600 -0.049 0.000 0.955 196 K CA 1.106 57.246 56.287 -0.246 0.000 0.723 196 K CB -1.569 30.694 32.500 -0.396 0.000 1.382 196 K HN 1.398 nan 8.250 nan 0.000 0.461 197 G N -0.354 108.438 108.800 -0.014 0.000 2.179 197 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 197 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 197 G C -0.029 174.862 174.900 -0.014 0.000 0.977 197 G CA 0.820 45.914 45.100 -0.011 0.000 0.641 197 G HN 0.363 nan 8.290 nan 0.000 0.533 198 K N 0.488 120.894 120.400 0.010 0.000 2.316 198 K HA 0.476 4.796 4.320 0.000 0.000 0.251 198 K C -0.534 175.923 176.600 -0.238 0.000 0.934 198 K CA -0.685 55.513 56.287 -0.147 0.000 0.802 198 K CB 1.607 33.963 32.500 -0.240 0.000 1.171 198 K HN 0.226 nan 8.250 nan 0.000 0.426 199 E N 2.589 122.588 120.200 -0.335 0.000 2.259 199 E HA 0.184 4.534 4.350 0.000 0.000 0.281 199 E C -1.418 174.838 176.600 -0.573 0.000 1.027 199 E CA -0.276 55.932 56.400 -0.321 0.000 0.838 199 E CB 0.589 30.170 29.700 -0.198 0.000 1.066 199 E HN 0.343 nan 8.360 nan 0.000 0.401 200 Y N 0.832 120.866 120.300 -0.443 0.000 2.576 200 Y HA 0.293 4.843 4.550 0.000 0.000 0.346 200 Y C 0.487 176.000 175.900 -0.646 0.000 1.018 200 Y CA -0.872 56.924 58.100 -0.507 0.000 1.050 200 Y CB 2.068 40.185 38.460 -0.572 0.000 1.280 200 Y HN 0.534 nan 8.280 nan 0.000 0.474 201 T N -2.399 112.089 114.554 -0.110 0.000 2.936 201 T HA 0.355 4.705 4.350 0.000 0.000 0.282 201 T C -2.347 172.439 174.700 0.144 0.000 1.003 201 T CA -2.293 59.797 62.100 -0.018 0.000 1.005 201 T CB 1.800 70.712 68.868 0.074 0.000 1.097 201 T HN 0.258 nan 8.240 nan 0.000 0.532 202 P HA -0.029 nan 4.420 nan 0.000 0.217 202 P C 1.509 178.990 177.300 0.301 0.000 1.150 202 P CA 0.975 64.237 63.100 0.271 0.000 0.832 202 P CB 0.098 31.884 31.700 0.143 0.000 0.787 203 K N 0.241 120.797 120.400 0.261 0.000 2.026 203 K HA -0.129 4.191 4.320 0.000 0.000 0.208 203 K C 2.174 178.943 176.600 0.282 0.000 1.048 203 K CA 2.135 58.581 56.287 0.265 0.000 0.929 203 K CB -0.424 32.190 32.500 0.191 0.000 0.713 203 K HN 0.139 nan 8.250 nan 0.000 0.439 204 S N -0.125 115.717 115.700 0.237 0.000 2.402 204 S HA -0.137 4.333 4.470 0.000 0.000 0.229 204 S C 1.899 176.677 174.600 0.297 0.000 1.021 204 S CA 0.580 58.922 58.200 0.237 0.000 0.974 204 S CB -0.549 62.778 63.200 0.210 0.000 0.800 204 S HN 0.393 nan 8.310 nan 0.000 0.484 205 F N 2.034 122.049 119.950 0.110 0.000 2.146 205 F HA 0.049 4.576 4.527 0.000 0.000 0.298 205 F C 1.861 177.625 175.800 -0.060 0.000 1.096 205 F CA 0.974 58.874 58.000 -0.165 0.000 1.275 205 F CB -0.719 38.192 39.000 -0.149 0.000 1.008 205 F HN 0.291 nan 8.300 nan 0.000 0.480 206 F N 1.479 121.415 119.950 -0.022 0.000 2.095 206 F HA -0.183 4.344 4.527 0.000 0.000 0.298 206 F C 2.213 177.928 175.800 -0.142 0.000 1.104 206 F CA 2.206 60.135 58.000 -0.118 0.000 1.232 206 F CB -0.891 38.109 39.000 -0.000 0.000 0.987 206 F HN 0.064 nan 8.300 nan 0.000 0.475 207 E N -0.000 120.022 120.200 -0.296 0.000 2.118 207 E HA -0.223 4.127 4.350 0.000 0.000 0.195 207 E C 2.360 178.769 176.600 -0.318 0.000 0.992 207 E CA 1.611 57.792 56.400 -0.364 0.000 0.804 207 E CB -0.355 29.301 29.700 -0.074 0.000 0.741 207 E HN 0.553 nan 8.360 nan 0.000 0.458 208 S N 0.416 115.979 115.700 -0.227 0.000 2.447 208 S HA -0.157 4.313 4.470 0.000 0.000 0.233 208 S C 2.139 176.571 174.600 -0.280 0.000 1.006 208 S CA 1.501 59.598 58.200 -0.171 0.000 0.957 208 S CB -0.640 62.527 63.200 -0.056 0.000 0.773 208 S HN 0.384 nan 8.310 nan 0.000 0.507 209 T N -2.396 111.875 114.554 -0.472 0.000 2.995 209 T HA 0.319 4.669 4.350 0.000 0.000 0.269 209 T C 1.884 176.368 174.700 -0.360 0.000 1.091 209 T CA 1.151 62.956 62.100 -0.491 0.000 1.128 209 T CB -1.020 67.457 68.868 -0.652 0.000 0.891 209 T HN 1.294 nan 8.240 nan 0.000 0.492 210 G N 1.256 109.830 108.800 -0.377 0.000 2.184 210 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 210 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 210 G C 0.037 174.800 174.900 -0.228 0.000 0.975 210 G CA 0.326 45.265 45.100 -0.268 0.000 0.642 210 G HN 0.671 nan 8.290 nan 0.000 0.536 211 L N 0.091 121.147 121.223 -0.278 0.000 2.461 211 L HA 0.437 4.777 4.340 0.000 0.000 0.272 211 L C 0.711 177.620 176.870 0.066 0.000 1.197 211 L CA 0.362 55.185 54.840 -0.029 0.000 0.836 211 L CB 0.638 42.738 42.059 0.069 0.000 1.105 211 L HN 0.098 nan 8.230 nan 0.000 0.477 212 K N 1.621 122.156 120.400 0.226 0.000 2.471 212 K HA 0.417 4.737 4.320 0.000 0.000 0.252 212 K C 0.365 177.163 176.600 0.329 0.000 0.938 212 K CA -0.557 55.877 56.287 0.246 0.000 0.796 212 K CB 2.015 34.575 32.500 0.100 0.000 1.161 212 K HN 0.612 nan 8.250 nan 0.000 0.425 213 A N 1.596 124.606 122.820 0.317 0.000 1.940 213 A HA -0.196 4.124 4.320 0.000 0.000 0.219 213 A C 1.972 179.712 177.584 0.260 0.000 1.176 213 A CA 2.398 54.628 52.037 0.322 0.000 0.631 213 A CB -0.625 18.497 19.000 0.203 0.000 0.814 213 A HN 0.783 nan 8.150 nan 0.000 0.446 214 S N -0.316 115.467 115.700 0.138 0.000 2.507 214 S HA -0.118 4.352 4.470 0.000 0.000 0.235 214 S C 0.969 175.519 174.600 -0.084 0.000 0.988 214 S CA 1.223 59.454 58.200 0.052 0.000 0.944 214 S CB -0.396 62.826 63.200 0.038 0.000 0.762 214 S HN 0.492 nan 8.310 nan 0.000 0.526 215 D N 0.345 120.609 120.400 -0.227 0.000 2.348 215 D HA 0.114 4.754 4.640 0.000 0.000 0.216 215 D C -0.497 175.233 176.300 -0.951 0.000 0.970 215 D CA 0.681 54.264 54.000 -0.696 0.000 0.889 215 D CB -0.056 40.158 40.800 -0.976 0.000 0.912 215 D HN 0.520 nan 8.370 nan 0.000 0.524 216 Y N -0.436 119.814 120.300 -0.082 0.000 2.409 216 Y HA 0.411 4.962 4.550 0.000 0.000 0.339 216 Y C 0.316 176.232 175.900 0.026 0.000 1.033 216 Y CA -1.382 56.717 58.100 -0.002 0.000 1.094 216 Y CB 1.802 40.338 38.460 0.126 0.000 1.210 216 Y HN -0.332 nan 8.280 nan 0.000 0.456 217 V N -0.771 119.235 119.914 0.153 0.000 2.735 217 V HA 0.734 4.854 4.120 0.000 0.000 0.310 217 V C -0.364 175.812 176.094 0.136 0.000 1.061 217 V CA -0.913 61.478 62.300 0.151 0.000 0.913 217 V CB 1.703 33.571 31.823 0.075 0.000 1.005 217 V HN 0.703 nan 8.190 nan 0.000 0.428 218 S N 3.773 119.566 115.700 0.155 0.000 2.508 218 S HA 0.824 5.294 4.470 0.000 0.000 0.284 218 S C -0.707 173.981 174.600 0.146 0.000 1.192 218 S CA -0.553 57.711 58.200 0.107 0.000 1.070 218 S CB 0.305 63.529 63.200 0.041 0.000 1.004 218 S HN 0.714 nan 8.310 nan 0.000 0.493 219 L N 3.215 124.530 121.223 0.155 0.000 2.370 219 L HA 0.714 5.054 4.340 0.000 0.000 0.266 219 L C 0.181 177.170 176.870 0.198 0.000 1.002 219 L CA -0.657 54.318 54.840 0.225 0.000 0.818 219 L CB 2.386 44.645 42.059 0.332 0.000 1.325 219 L HN 0.665 nan 8.230 nan 0.000 0.418 220 T N -0.444 114.074 114.554 -0.059 0.000 2.681 220 T HA 0.554 4.904 4.350 0.000 0.000 0.296 220 T C -1.598 172.633 174.700 -0.781 0.000 1.157 220 T CA -0.413 61.417 62.100 -0.449 0.000 1.025 220 T CB 2.008 70.749 68.868 -0.211 0.000 1.441 220 T HN 0.491 nan 8.240 nan 0.000 0.504 221 S N 1.194 116.307 115.700 -0.977 0.000 2.571 221 S HA 0.684 5.154 4.470 0.000 0.000 0.238 221 S C -2.125 172.087 174.600 -0.647 0.000 1.153 221 S CA -0.441 57.354 58.200 -0.675 0.000 1.141 221 S CB -0.140 62.571 63.200 -0.815 0.000 1.133 221 S HN 0.523 nan 8.310 nan 0.000 0.464 222 Y N 0.529 120.876 120.300 0.078 0.000 2.625 222 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 222 Y C 1.296 177.169 175.900 -0.045 0.000 1.123 222 Y CA -0.797 57.357 58.100 0.089 0.000 1.046 222 Y CB 1.871 40.449 38.460 0.198 0.000 1.299 222 Y HN 0.498 nan 8.280 nan 0.000 0.464 223 T N -4.119 110.531 114.554 0.159 0.000 3.054 223 T HA -0.006 4.344 4.350 0.000 0.000 0.255 223 T C 0.811 175.419 174.700 -0.153 0.000 1.035 223 T CA 0.430 62.435 62.100 -0.158 0.000 0.941 223 T CB -0.345 68.481 68.868 -0.070 0.000 1.026 223 T HN 0.793 nan 8.240 nan 0.000 0.533 224 H N 0.274 119.207 119.070 -0.229 0.000 2.547 224 H HA 0.222 4.778 4.556 0.000 0.000 0.266 224 H C -0.066 174.823 175.328 -0.731 0.000 0.988 224 H CA 0.080 55.891 56.048 -0.396 0.000 1.147 224 H CB -0.320 29.235 29.762 -0.345 0.000 1.365 224 H HN 0.487 nan 8.280 nan 0.000 0.589 225 H N 0.197 118.837 119.070 -0.717 0.000 2.865 225 H HA 0.355 4.911 4.556 0.000 0.000 0.372 225 H C -2.584 172.453 175.328 -0.485 0.000 1.173 225 H CA -1.935 53.729 56.048 -0.640 0.000 1.147 225 H CB 2.314 31.478 29.762 -0.996 0.000 1.805 225 H HN 0.136 nan 8.280 nan 0.000 0.553 226 P HA 0.036 nan 4.420 nan 0.000 0.272 226 P C -0.263 176.931 177.300 -0.177 0.000 1.223 226 P CA -0.104 62.864 63.100 -0.220 0.000 0.784 226 P CB 0.347 32.009 31.700 -0.064 0.000 0.923 227 F N 1.315 121.203 119.950 -0.104 0.000 2.496 227 F HA 0.107 4.634 4.527 0.000 0.000 0.344 227 F C 1.021 176.706 175.800 -0.191 0.000 1.155 227 F CA 0.597 58.415 58.000 -0.304 0.000 1.302 227 F CB -0.647 37.980 39.000 -0.623 0.000 1.159 227 F HN 0.418 nan 8.300 nan 0.000 0.595 228 Y N -1.742 118.751 120.300 0.322 0.000 4.668 228 Y HA -0.254 4.296 4.550 0.000 0.000 0.234 228 Y C 0.647 176.669 175.900 0.203 0.000 1.056 228 Y CA 0.073 58.308 58.100 0.226 0.000 2.025 228 Y CB -2.810 35.751 38.460 0.168 0.000 1.613 228 Y HN 0.635 nan 8.280 nan 0.000 0.653 229 T N -3.065 111.646 114.554 0.261 0.000 2.927 229 T HA 0.766 5.116 4.350 0.000 0.000 0.286 229 T C -0.234 174.529 174.700 0.105 0.000 1.040 229 T CA -1.068 61.134 62.100 0.169 0.000 1.010 229 T CB 2.704 71.638 68.868 0.110 0.000 1.177 229 T HN 0.174 nan 8.240 nan 0.000 0.546 230 Q N 0.359 120.138 119.800 -0.035 0.000 2.274 230 Q HA 0.681 5.022 4.340 0.000 0.000 0.260 230 Q C -1.251 174.697 176.000 -0.087 0.000 0.974 230 Q CA -0.860 54.815 55.803 -0.215 0.000 0.876 230 Q CB 1.815 30.289 28.738 -0.439 0.000 1.297 230 Q HN 0.736 nan 8.270 nan 0.000 0.446 231 F N -0.530 119.215 119.950 -0.342 0.000 2.668 231 F HA 0.717 5.244 4.527 0.000 0.000 0.309 231 F C -2.999 172.612 175.800 -0.316 0.000 1.117 231 F CA -2.848 54.910 58.000 -0.404 0.000 0.951 231 F CB 1.006 39.525 39.000 -0.801 0.000 1.323 231 F HN 0.237 nan 8.300 nan 0.000 0.451 232 P HA 0.306 nan 4.420 nan 0.000 0.293 232 P C -0.628 176.647 177.300 -0.043 0.000 1.313 232 P CA -0.148 62.837 63.100 -0.192 0.000 0.787 232 P CB 1.675 33.344 31.700 -0.052 0.000 0.910 233 L N 3.433 124.538 121.223 -0.197 0.000 2.578 233 L HA -0.078 4.262 4.340 0.000 0.000 0.279 233 L C 0.858 177.825 176.870 0.163 0.000 1.227 233 L CA 0.494 55.369 54.840 0.057 0.000 0.900 233 L CB 0.070 42.101 42.059 -0.046 0.000 1.144 233 L HN 0.384 nan 8.230 nan 0.000 0.496 234 E N 5.231 125.611 120.200 0.300 0.000 2.110 234 E HA 0.233 4.583 4.350 0.000 0.000 0.300 234 E C -0.493 176.200 176.600 0.156 0.000 1.278 234 E CA 0.056 56.591 56.400 0.226 0.000 1.365 234 E CB -0.247 29.600 29.700 0.245 0.000 1.283 234 E HN 0.376 nan 8.360 nan 0.000 0.490 235 I N -3.342 117.289 120.570 0.102 0.000 2.785 235 I HA 0.311 4.481 4.170 0.000 0.000 0.302 235 I C 0.804 176.929 176.117 0.014 0.000 1.069 235 I CA -1.090 60.236 61.300 0.043 0.000 1.045 235 I CB 2.091 40.108 38.000 0.028 0.000 1.236 235 I HN -0.081 nan 8.210 nan 0.000 0.429 236 Q N 1.122 120.915 119.800 -0.012 0.000 2.124 236 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 236 Q C 0.614 176.635 176.000 0.035 0.000 0.977 236 Q CA 1.821 57.627 55.803 0.005 0.000 0.850 236 Q CB -0.010 28.706 28.738 -0.037 0.000 0.901 236 Q HN 0.689 nan 8.270 nan 0.000 0.429 237 D N 0.049 120.427 120.400 -0.037 0.000 2.363 237 D HA -0.060 4.580 4.640 0.000 0.000 0.220 237 D C 0.408 176.595 176.300 -0.189 0.000 0.994 237 D CA 0.448 54.411 54.000 -0.062 0.000 0.890 237 D CB -0.152 40.535 40.800 -0.189 0.000 0.906 237 D HN 0.075 nan 8.370 nan 0.000 0.530 238 N N 1.369 119.965 118.700 -0.173 0.000 2.758 238 N HA -0.031 4.709 4.740 0.000 0.000 0.293 238 N C 1.240 176.554 175.510 -0.327 0.000 1.273 238 N CA -0.405 52.471 53.050 -0.291 0.000 1.022 238 N CB -0.344 38.041 38.487 -0.169 0.000 1.334 238 N HN 0.254 nan 8.380 nan 0.000 0.519 239 W N -0.388 120.742 121.300 -0.283 0.000 2.525 239 W HA 0.018 4.678 4.660 0.000 0.000 0.259 239 W C 0.545 176.623 176.519 -0.735 0.000 1.253 239 W CA -0.127 56.970 57.345 -0.412 0.000 1.262 239 W CB -0.434 28.876 29.460 -0.250 0.000 1.122 239 W HN 0.174 nan 8.180 nan 0.000 0.607 240 R N 0.114 119.941 120.500 -1.122 0.000 2.307 240 R HA -0.080 4.260 4.340 0.000 0.000 0.199 240 R C 0.050 176.032 176.300 -0.530 0.000 1.000 240 R CA 0.814 56.416 56.100 -0.829 0.000 1.023 240 R CB -0.688 29.134 30.300 -0.797 0.000 0.908 240 R HN 0.219 nan 8.270 nan 0.000 0.473 241 H N -1.696 117.248 119.070 -0.210 0.000 2.770 241 H HA -0.120 4.436 4.556 0.000 0.000 0.309 241 H C 0.673 175.839 175.328 -0.269 0.000 1.206 241 H CA 0.682 56.627 56.048 -0.172 0.000 1.147 241 H CB -2.091 27.615 29.762 -0.094 0.000 1.422 241 H HN 0.439 nan 8.280 nan 0.000 0.420 245 Y N 1.984 122.203 120.300 -0.135 0.000 2.319 245 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 245 Y C 0.776 176.668 175.900 -0.014 0.000 1.133 245 Y CA -0.115 57.963 58.100 -0.037 0.000 1.265 245 Y CB 0.675 39.150 38.460 0.026 0.000 1.218 245 Y HN 0.568 nan 8.280 nan 0.000 0.508 246 N N 3.663 122.489 118.700 0.210 0.000 2.425 246 N HA 0.435 5.176 4.740 0.000 0.000 0.268 246 N C -1.635 173.976 175.510 0.167 0.000 0.991 246 N CA -0.224 52.947 53.050 0.201 0.000 0.931 246 N CB 0.471 39.148 38.487 0.316 0.000 1.130 246 N HN 0.602 nan 8.380 nan 0.000 0.493 247 L N 4.081 125.345 121.223 0.068 0.000 2.354 247 L HA 0.621 4.961 4.340 0.000 0.000 0.269 247 L C -2.131 174.548 176.870 -0.317 0.000 1.005 247 L CA -2.298 52.490 54.840 -0.087 0.000 0.819 247 L CB 2.476 44.592 42.059 0.096 0.000 1.311 247 L HN 0.426 nan 8.230 nan 0.000 0.423 248 P HA -0.018 nan 4.420 nan 0.000 0.269 248 P C 0.485 177.613 177.300 -0.287 0.000 1.209 248 P CA -0.360 62.149 63.100 -0.985 0.000 0.776 248 P CB 0.733 31.838 31.700 -0.992 0.000 0.876 249 L N 2.580 123.705 121.223 -0.163 0.000 2.043 249 L HA -0.207 4.133 4.340 0.000 0.000 0.212 249 L C 1.560 178.470 176.870 0.068 0.000 1.075 249 L CA 2.132 56.966 54.840 -0.010 0.000 0.752 249 L CB -1.230 40.804 42.059 -0.041 0.000 0.891 249 L HN 0.287 nan 8.230 nan 0.000 0.432 250 D N -0.537 119.879 120.400 0.027 0.000 2.117 250 D HA -0.179 4.461 4.640 0.000 0.000 0.197 250 D C 2.077 178.440 176.300 0.105 0.000 0.987 250 D CA 1.390 55.440 54.000 0.084 0.000 0.829 250 D CB 0.008 40.862 40.800 0.090 0.000 0.961 250 D HN 0.547 nan 8.370 nan 0.000 0.460 251 E N -0.261 119.987 120.200 0.080 0.000 2.106 251 E HA -0.100 4.250 4.350 0.000 0.000 0.192 251 E C 0.964 177.676 176.600 0.186 0.000 0.984 251 E CA -0.065 56.402 56.400 0.112 0.000 0.806 251 E CB -0.027 29.732 29.700 0.098 0.000 0.750 251 E HN 0.144 nan 8.360 nan 0.000 0.458 255 V N 1.309 121.270 119.914 0.078 0.000 2.343 255 V HA -0.224 3.896 4.120 0.000 0.000 0.247 255 V C 1.881 177.953 176.094 -0.036 0.000 1.051 255 V CA 1.995 64.287 62.300 -0.014 0.000 1.036 255 V CB -0.530 31.236 31.823 -0.094 0.000 0.654 255 V HN 0.155 nan 8.190 nan 0.000 0.451 256 F N 0.854 120.683 119.950 -0.202 0.000 2.069 256 F HA -0.192 4.335 4.527 0.000 0.000 0.298 256 F C 2.303 178.075 175.800 -0.047 0.000 1.113 256 F CA 2.093 59.949 58.000 -0.240 0.000 1.214 256 F CB -0.729 38.012 39.000 -0.431 0.000 0.978 256 F HN 0.202 nan 8.300 nan 0.000 0.474 257 D N -0.584 119.979 120.400 0.271 0.000 2.117 257 D HA -0.166 4.474 4.640 0.000 0.000 0.198 257 D C 1.953 178.336 176.300 0.139 0.000 0.982 257 D CA 1.126 55.262 54.000 0.227 0.000 0.828 257 D CB -0.630 40.282 40.800 0.187 0.000 0.967 257 D HN 0.157 nan 8.370 nan 0.000 0.464 258 N N 0.235 118.993 118.700 0.096 0.000 2.166 258 N HA -0.123 4.617 4.740 0.000 0.000 0.186 258 N C 1.553 177.108 175.510 0.074 0.000 1.019 258 N CA 1.536 54.625 53.050 0.066 0.000 0.856 258 N CB -0.106 38.398 38.487 0.029 0.000 0.993 258 N HN 0.092 nan 8.380 nan 0.000 0.426 259 A N 0.866 123.715 122.820 0.049 0.000 1.851 259 A HA -0.119 4.201 4.320 0.000 0.000 0.216 259 A C 2.092 179.790 177.584 0.190 0.000 1.195 259 A CA 1.351 53.439 52.037 0.085 0.000 0.622 259 A CB -0.789 18.213 19.000 0.004 0.000 0.831 259 A HN 0.308 nan 8.150 nan 0.000 0.444 260 I N 0.745 121.401 120.570 0.144 0.000 2.179 260 I HA -0.201 3.969 4.170 0.000 0.000 0.242 260 I C 1.725 177.917 176.117 0.126 0.000 1.088 260 I CA 1.402 62.788 61.300 0.142 0.000 1.357 260 I CB -1.700 36.390 38.000 0.150 0.000 1.051 260 I HN 0.326 nan 8.210 nan 0.000 0.409 261 N N 0.607 119.379 118.700 0.119 0.000 2.381 261 N HA -0.095 4.645 4.740 0.000 0.000 0.182 261 N C 1.535 177.103 175.510 0.096 0.000 1.025 261 N CA 1.496 54.602 53.050 0.093 0.000 0.888 261 N CB -0.238 38.297 38.487 0.080 0.000 0.965 261 N HN 0.514 nan 8.380 nan 0.000 0.438 262 T N -3.949 110.694 114.554 0.148 0.000 3.145 262 T HA 0.428 4.778 4.350 0.000 0.000 0.255 262 T C 1.131 175.911 174.700 0.135 0.000 1.039 262 T CA 0.248 62.451 62.100 0.173 0.000 0.928 262 T CB 0.423 69.433 68.868 0.236 0.000 1.029 262 T HN 0.211 nan 8.240 nan 0.000 0.554 263 G N 0.365 109.209 108.800 0.073 0.000 2.159 263 G HA2 -0.188 3.772 3.960 0.000 0.000 0.227 263 G HA3 -0.188 3.772 3.960 0.000 0.000 0.227 263 G C -0.273 174.490 174.900 -0.228 0.000 0.986 263 G CA -0.403 44.634 45.100 -0.105 0.000 0.651 263 G HN 0.581 nan 8.290 nan 0.000 0.523 264 Y N 1.108 121.419 120.300 0.018 0.000 2.403 264 Y HA 0.666 5.216 4.550 0.000 0.000 0.323 264 Y C 1.203 177.146 175.900 0.070 0.000 1.226 264 Y CA 0.140 58.259 58.100 0.032 0.000 1.235 264 Y CB 1.498 39.987 38.460 0.048 0.000 1.248 264 Y HN 0.296 nan 8.280 nan 0.000 0.489 265 T N -1.061 113.650 114.554 0.262 0.000 2.919 265 T HA 0.832 5.182 4.350 0.000 0.000 0.282 265 T C -0.815 174.102 174.700 0.362 0.000 1.020 265 T CA -0.783 61.476 62.100 0.264 0.000 0.994 265 T CB 1.248 70.263 68.868 0.245 0.000 1.180 265 T HN 0.438 nan 8.240 nan 0.000 0.566 266 I N 0.666 121.377 120.570 0.236 0.000 2.499 266 I HA 0.549 4.719 4.170 0.000 0.000 0.288 266 I C -0.038 176.005 176.117 -0.124 0.000 1.048 266 I CA -1.392 59.900 61.300 -0.013 0.000 1.062 266 I CB 1.996 39.850 38.000 -0.244 0.000 1.238 266 I HN 0.936 nan 8.210 nan 0.000 0.426 267 A N 5.758 128.197 122.820 -0.634 0.000 2.347 267 A HA 0.334 4.654 4.320 0.000 0.000 0.287 267 A C -1.345 175.962 177.584 -0.463 0.000 1.199 267 A CA -0.025 51.494 52.037 -0.864 0.000 0.851 267 A CB -0.020 17.846 19.000 -1.889 0.000 1.118 267 A HN 0.712 nan 8.150 nan 0.000 0.525 268 W N 3.439 124.647 121.300 -0.153 0.000 2.362 268 W HA 0.583 5.243 4.660 0.000 0.000 0.316 268 W C 0.057 176.800 176.519 0.373 0.000 1.024 268 W CA -1.089 56.325 57.345 0.115 0.000 1.270 268 W CB 1.298 30.824 29.460 0.109 0.000 1.273 268 W HN 0.801 nan 8.180 nan 0.000 0.424 269 G N 3.602 112.520 108.800 0.196 0.000 2.347 269 G HA2 0.499 4.459 3.960 0.000 0.000 0.314 269 G HA3 0.499 4.459 3.960 0.000 0.000 0.314 269 G C -1.242 173.430 174.900 -0.380 0.000 1.126 269 G CA -0.355 44.681 45.100 -0.107 0.000 0.929 269 G HN 0.425 nan 8.290 nan 0.000 0.441 270 S N 1.026 116.386 115.700 -0.567 0.000 2.588 270 S HA 0.419 4.889 4.470 0.000 0.000 0.275 270 S C -1.414 173.031 174.600 -0.258 0.000 1.130 270 S CA -0.775 57.131 58.200 -0.490 0.000 0.855 270 S CB 2.063 64.667 63.200 -0.993 0.000 1.116 270 S HN 0.587 nan 8.310 nan 0.000 0.472 271 D N 1.950 122.271 120.400 -0.132 0.000 2.348 271 D HA 0.233 4.873 4.640 0.000 0.000 0.253 271 D C 0.934 177.232 176.300 -0.004 0.000 1.161 271 D CA -0.108 53.861 54.000 -0.052 0.000 0.876 271 D CB 1.326 42.101 40.800 -0.041 0.000 1.160 271 D HN 0.452 nan 8.370 nan 0.000 0.459 272 V N 1.163 121.036 119.914 -0.067 0.000 3.380 272 V HA 0.185 4.305 4.120 0.000 0.000 0.307 272 V C 0.633 176.704 176.094 -0.038 0.000 1.434 272 V CA -0.035 62.130 62.300 -0.225 0.000 1.075 272 V CB -0.340 30.876 31.823 -1.011 0.000 0.954 272 V HN 0.474 nan 8.190 nan 0.000 0.444 273 S N 1.192 116.928 115.700 0.061 0.000 4.087 273 S HA 0.533 5.003 4.470 0.000 0.000 0.213 273 S C -0.141 174.567 174.600 0.179 0.000 1.415 273 S CA -0.293 57.971 58.200 0.107 0.000 0.893 273 S CB -0.436 62.808 63.200 0.073 0.000 1.529 273 S HN 0.627 nan 8.310 nan 0.000 0.457 274 E N 1.007 121.376 120.200 0.282 0.000 2.356 274 E HA 0.267 4.617 4.350 0.000 0.000 0.275 274 E C 0.519 177.323 176.600 0.339 0.000 0.904 274 E CA -0.485 56.112 56.400 0.328 0.000 0.757 274 E CB 1.920 31.904 29.700 0.474 0.000 1.232 274 E HN 0.477 nan 8.360 nan 0.000 0.442 275 S N 0.561 116.428 115.700 0.278 0.000 2.419 275 S HA -0.139 4.331 4.470 0.000 0.000 0.235 275 S C 1.728 176.497 174.600 0.282 0.000 1.019 275 S CA 1.320 59.669 58.200 0.248 0.000 0.982 275 S CB -0.294 63.025 63.200 0.198 0.000 0.789 275 S HN 0.655 nan 8.310 nan 0.000 0.490 276 G N 0.394 109.400 108.800 0.344 0.000 2.443 276 G HA2 -0.001 3.959 3.960 0.000 0.000 0.219 276 G HA3 -0.001 3.959 3.960 0.000 0.000 0.219 276 G C 0.247 175.323 174.900 0.293 0.000 1.131 276 G CA -0.004 45.305 45.100 0.348 0.000 0.775 276 G HN 0.535 nan 8.290 nan 0.000 0.547 277 F N 3.157 123.239 119.950 0.221 0.000 2.421 277 F HA 0.475 5.002 4.527 0.000 0.000 0.358 277 F C 0.781 176.730 175.800 0.248 0.000 1.115 277 F CA -0.674 57.418 58.000 0.153 0.000 1.160 277 F CB 0.888 39.987 39.000 0.164 0.000 1.123 277 F HN 0.014 nan 8.300 nan 0.000 0.508 278 T N 1.881 116.420 114.554 -0.025 0.000 2.950 278 T HA 0.525 4.875 4.350 0.000 0.000 0.288 278 T C 1.047 175.908 174.700 0.269 0.000 1.035 278 T CA -0.317 61.874 62.100 0.152 0.000 1.028 278 T CB 1.621 70.549 68.868 0.099 0.000 1.109 278 T HN 0.681 nan 8.240 nan 0.000 0.514 279 R N 0.294 120.964 120.500 0.284 0.000 2.189 279 R HA 0.039 4.379 4.340 0.000 0.000 0.218 279 R C 1.214 177.587 176.300 0.122 0.000 1.074 279 R CA 1.578 57.877 56.100 0.331 0.000 0.991 279 R CB -1.313 29.117 30.300 0.218 0.000 0.883 279 R HN 0.873 nan 8.270 nan 0.000 0.457 280 D N -0.410 119.984 120.400 -0.011 0.000 2.352 280 D HA 0.178 4.818 4.640 0.000 0.000 0.236 280 D C 0.697 176.794 176.300 -0.338 0.000 1.148 280 D CA 0.730 54.633 54.000 -0.161 0.000 0.844 280 D CB 0.229 40.992 40.800 -0.062 0.000 0.933 280 D HN 0.575 nan 8.370 nan 0.000 0.507 281 G N 0.224 108.618 108.800 -0.677 0.000 2.132 281 G HA2 -0.254 3.706 3.960 0.000 0.000 0.234 281 G HA3 -0.254 3.706 3.960 0.000 0.000 0.234 281 G C 0.176 174.712 174.900 -0.607 0.000 0.989 281 G CA 0.087 44.416 45.100 -1.284 0.000 0.676 281 G HN 0.296 nan 8.290 nan 0.000 0.522 282 V N -0.320 119.400 119.914 -0.323 0.000 2.789 282 V HA 0.884 5.004 4.120 0.000 0.000 0.311 282 V C 0.185 176.176 176.094 -0.172 0.000 1.073 282 V CA -0.419 61.767 62.300 -0.190 0.000 0.921 282 V CB 2.046 33.675 31.823 -0.323 0.000 1.009 282 V HN 1.357 nan 8.190 nan 0.000 0.426 283 A N 3.930 126.668 122.820 -0.136 0.000 2.310 283 A HA 0.876 5.196 4.320 0.000 0.000 0.304 283 A C -0.504 177.009 177.584 -0.118 0.000 1.231 283 A CA -0.444 51.398 52.037 -0.325 0.000 0.799 283 A CB 1.183 19.788 19.000 -0.659 0.000 1.162 283 A HN 1.375 nan 8.150 nan 0.000 0.486 287 D N 1.090 121.551 120.400 0.102 0.000 2.393 287 D HA 0.105 4.745 4.640 0.000 0.000 0.232 287 D C 0.506 176.848 176.300 0.070 0.000 1.192 287 D CA 0.031 54.077 54.000 0.076 0.000 0.882 287 D CB 0.657 41.495 40.800 0.064 0.000 1.038 287 D HN 0.113 nan 8.370 nan 0.000 0.499 288 D N 2.946 123.389 120.400 0.072 0.000 2.149 288 D HA -0.163 4.477 4.640 0.000 0.000 0.198 288 D C 1.462 177.792 176.300 0.051 0.000 0.990 288 D CA 1.063 55.102 54.000 0.066 0.000 0.839 288 D CB 0.343 41.185 40.800 0.069 0.000 0.948 288 D HN 0.634 nan 8.370 nan 0.000 0.460 289 E N 0.626 120.853 120.200 0.046 0.000 2.047 289 E HA -0.121 4.229 4.350 0.000 0.000 0.191 289 E C 2.071 178.691 176.600 0.033 0.000 0.987 289 E CA 0.782 57.204 56.400 0.037 0.000 0.799 289 E CB 0.055 29.775 29.700 0.034 0.000 0.752 289 E HN 0.249 nan 8.360 nan 0.000 0.449 290 K N 0.456 120.877 120.400 0.035 0.000 2.057 290 K HA -0.117 4.203 4.320 0.000 0.000 0.206 290 K C 2.428 179.046 176.600 0.030 0.000 1.050 290 K CA 1.276 57.581 56.287 0.031 0.000 0.935 290 K CB -0.389 32.130 32.500 0.032 0.000 0.715 290 K HN 0.112 nan 8.250 nan 0.000 0.439 291 V N 1.329 121.266 119.914 0.037 0.000 2.490 291 V HA -0.302 3.818 4.120 0.000 0.000 0.250 291 V C 2.443 178.553 176.094 0.028 0.000 1.061 291 V CA 2.779 65.099 62.300 0.034 0.000 1.064 291 V CB -1.561 30.290 31.823 0.047 0.000 0.670 291 V HN 0.377 nan 8.190 nan 0.000 0.461 292 Q N -0.157 119.661 119.800 0.030 0.000 2.079 292 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 292 Q C 2.095 178.106 176.000 0.019 0.000 0.974 292 Q CA 2.801 58.619 55.803 0.025 0.000 0.840 292 Q CB -1.174 27.581 28.738 0.028 0.000 0.898 292 Q HN 1.100 nan 8.270 nan 0.000 0.430 293 E N -0.491 119.720 120.200 0.018 0.000 2.358 293 E HA 0.477 4.827 4.350 0.000 0.000 0.195 293 E C 1.357 177.962 176.600 0.010 0.000 1.010 293 E CA 0.871 57.279 56.400 0.014 0.000 0.856 293 E CB -1.054 28.655 29.700 0.014 0.000 0.795 293 E HN 1.175 nan 8.360 nan 0.000 0.504 311 K N 0.275 120.696 120.400 0.034 0.000 3.192 311 K HA -0.153 4.167 4.320 0.000 0.000 0.278 311 K C 1.277 177.905 176.600 0.047 0.000 1.164 311 K CA 1.422 57.725 56.287 0.026 0.000 0.816 311 K CB -3.256 29.241 32.500 -0.006 0.000 1.256 311 K HN 0.717 nan 8.250 nan 0.000 0.497 312 L N -0.537 120.733 121.223 0.078 0.000 2.056 312 L HA -0.095 4.245 4.340 0.000 0.000 0.207 312 L C 1.882 178.850 176.870 0.162 0.000 1.078 312 L CA 1.852 56.758 54.840 0.110 0.000 0.749 312 L CB -0.014 42.115 42.059 0.118 0.000 0.901 312 L HN 0.692 nan 8.230 nan 0.000 0.433 313 N N -1.789 117.018 118.700 0.179 0.000 2.187 313 N HA 0.016 4.756 4.740 0.000 0.000 0.212 313 N C 1.276 176.989 175.510 0.339 0.000 1.152 313 N CA 0.871 54.077 53.050 0.260 0.000 0.872 313 N CB 0.547 39.165 38.487 0.219 0.000 1.025 313 N HN 0.319 nan 8.380 nan 0.000 0.514 314 T N -2.591 112.086 114.554 0.206 0.000 2.985 314 T HA 0.187 4.537 4.350 0.000 0.000 0.254 314 T C 0.589 175.169 174.700 -0.200 0.000 1.021 314 T CA -0.003 62.182 62.100 0.142 0.000 0.957 314 T CB 0.548 69.451 68.868 0.057 0.000 1.047 314 T HN 0.213 nan 8.240 nan 0.000 0.511 315 K N 0.155 120.303 120.400 -0.420 0.000 2.522 315 K HA 0.682 5.002 4.320 0.000 0.000 0.275 315 K C -3.567 172.592 176.600 -0.734 0.000 1.006 315 K CA -2.447 53.316 56.287 -0.874 0.000 0.890 315 K CB 0.814 33.064 32.500 -0.416 0.000 1.475 315 K HN -0.275 nan 8.250 nan 0.000 0.441 316 P HA 0.083 nan 4.420 nan 0.000 0.267 316 P C -1.153 176.145 177.300 -0.004 0.000 1.205 316 P CA 0.038 63.084 63.100 -0.089 0.000 0.765 316 P CB 0.629 32.298 31.700 -0.051 0.000 0.828 317 Q N 3.209 123.075 119.800 0.110 0.000 2.456 317 Q HA 0.433 4.773 4.340 0.000 0.000 0.283 317 Q C -2.512 173.545 176.000 0.095 0.000 1.084 317 Q CA -2.169 53.684 55.803 0.084 0.000 0.801 317 Q CB 1.403 30.202 28.738 0.103 0.000 1.434 317 Q HN 0.315 nan 8.270 nan 0.000 0.419 318 P HA 0.042 nan 4.420 nan 0.000 0.267 318 P C -0.598 176.753 177.300 0.084 0.000 1.205 318 P CA -0.007 63.128 63.100 0.058 0.000 0.765 318 P CB 0.753 32.475 31.700 0.038 0.000 0.828 319 Q N 1.665 121.520 119.800 0.091 0.000 2.230 319 Q HA 0.260 4.600 4.340 0.000 0.000 0.248 319 Q C -0.012 176.068 176.000 0.133 0.000 0.915 319 Q CA -0.755 55.125 55.803 0.129 0.000 0.900 319 Q CB 1.446 30.275 28.738 0.152 0.000 1.229 319 Q HN 0.328 nan 8.270 nan 0.000 0.439 320 K N 2.131 122.602 120.400 0.119 0.000 2.349 320 K HA 0.051 4.371 4.320 0.000 0.000 0.288 320 K C -1.186 175.495 176.600 0.136 0.000 1.058 320 K CA -0.028 56.311 56.287 0.087 0.000 0.953 320 K CB 0.408 32.907 32.500 -0.000 0.000 0.997 320 K HN 0.552 nan 8.250 nan 0.000 0.477 321 W N 8.512 129.784 121.300 -0.047 0.000 2.288 321 W HA 0.246 4.906 4.660 0.000 0.000 0.325 321 W C -0.442 176.045 176.519 -0.054 0.000 1.019 321 W CA -1.232 56.091 57.345 -0.037 0.000 1.403 321 W CB 0.335 29.785 29.460 -0.018 0.000 1.226 321 W HN 0.752 nan 8.180 nan 0.000 0.391 322 C N 4.085 123.212 119.300 -0.288 0.000 2.657 322 C HA 0.623 5.083 4.460 0.000 0.000 0.404 322 C C 1.197 176.068 174.990 -0.199 0.000 1.291 322 C CA -0.139 58.730 59.018 -0.247 0.000 2.218 322 C CB 0.184 27.753 27.740 -0.286 0.000 2.687 322 C HN 0.688 nan 8.230 nan 0.000 0.634 323 T N -0.129 114.384 114.554 -0.068 0.000 2.847 323 T HA 0.257 4.607 4.350 0.000 0.000 0.279 323 T C 0.768 175.474 174.700 0.010 0.000 0.984 323 T CA 0.222 62.313 62.100 -0.016 0.000 0.988 323 T CB 0.941 69.828 68.868 0.032 0.000 1.040 323 T HN 0.878 nan 8.240 nan 0.000 0.528 324 Q N 0.818 120.640 119.800 0.036 0.000 2.096 324 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 324 Q C 2.360 178.425 176.000 0.108 0.000 0.982 324 Q CA 2.320 58.169 55.803 0.077 0.000 0.850 324 Q CB -1.049 27.762 28.738 0.121 0.000 0.901 324 Q HN 0.913 nan 8.270 nan 0.000 0.422 325 A N 0.094 122.971 122.820 0.095 0.000 1.898 325 A HA -0.204 4.117 4.320 0.000 0.000 0.216 325 A C 1.903 179.554 177.584 0.111 0.000 1.181 325 A CA 1.629 53.723 52.037 0.095 0.000 0.620 325 A CB -0.559 18.483 19.000 0.070 0.000 0.819 325 A HN 0.545 nan 8.150 nan 0.000 0.442 326 E N -0.790 119.475 120.200 0.108 0.000 2.110 326 E HA -0.192 4.158 4.350 0.000 0.000 0.193 326 E C 2.281 179.056 176.600 0.291 0.000 0.988 326 E CA 1.145 57.636 56.400 0.152 0.000 0.804 326 E CB -0.162 29.580 29.700 0.070 0.000 0.745 326 E HN 0.610 nan 8.360 nan 0.000 0.458 327 R N 0.877 121.542 120.500 0.275 0.000 2.081 327 R HA -0.225 4.115 4.340 0.000 0.000 0.235 327 R C 2.326 178.786 176.300 0.266 0.000 1.131 327 R CA 1.680 57.956 56.100 0.293 0.000 0.960 327 R CB -0.023 30.380 30.300 0.173 0.000 0.856 327 R HN 0.028 nan 8.270 nan 0.000 0.436 328 Q N 0.668 120.618 119.800 0.250 0.000 2.084 328 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 328 Q C 1.971 178.078 176.000 0.178 0.000 0.978 328 Q CA 1.514 57.479 55.803 0.270 0.000 0.844 328 Q CB -0.385 28.473 28.738 0.199 0.000 0.898 328 Q HN 0.366 nan 8.270 nan 0.000 0.426 329 L N 0.138 121.443 121.223 0.136 0.000 2.042 329 L HA -0.087 4.253 4.340 0.000 0.000 0.210 329 L C 2.051 178.967 176.870 0.075 0.000 1.076 329 L CA 2.369 57.257 54.840 0.080 0.000 0.749 329 L CB -1.124 40.985 42.059 0.084 0.000 0.893 329 L HN 0.250 nan 8.230 nan 0.000 0.432 330 A N -1.715 121.178 122.820 0.122 0.000 1.972 330 A HA -0.266 4.055 4.320 0.000 0.000 0.219 330 A C 2.264 179.893 177.584 0.074 0.000 1.169 330 A CA 1.693 53.769 52.037 0.065 0.000 0.635 330 A CB -1.070 17.887 19.000 -0.072 0.000 0.810 330 A HN 0.642 nan 8.150 nan 0.000 0.446 331 Y N 0.989 121.276 120.300 -0.022 0.000 2.263 331 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 331 Y C 1.601 177.428 175.900 -0.123 0.000 1.130 331 Y CA 1.670 59.717 58.100 -0.088 0.000 1.179 331 Y CB -0.130 38.206 38.460 -0.207 0.000 0.998 331 Y HN 0.329 nan 8.280 nan 0.000 0.532 332 D N -0.133 120.150 120.400 -0.195 0.000 2.183 332 D HA -0.140 4.500 4.640 0.000 0.000 0.203 332 D C 1.303 177.435 176.300 -0.280 0.000 0.969 332 D CA 1.461 55.277 54.000 -0.308 0.000 0.842 332 D CB -0.437 40.246 40.800 -0.194 0.000 0.957 332 D HN 0.582 nan 8.370 nan 0.000 0.484 333 N N -0.780 117.822 118.700 -0.164 0.000 2.230 333 N HA -0.121 4.619 4.740 0.000 0.000 0.202 333 N C -0.157 175.313 175.510 -0.066 0.000 1.119 333 N CA -0.137 52.806 53.050 -0.178 0.000 0.851 333 N CB -0.070 38.364 38.487 -0.088 0.000 0.990 333 N HN -0.036 nan 8.380 nan 0.000 0.497 334 Y N -0.698 119.523 120.300 -0.132 0.000 4.936 334 Y HA -0.228 4.322 4.550 0.000 0.000 0.266 334 Y C 1.022 176.888 175.900 -0.058 0.000 0.909 334 Y CA 0.223 58.259 58.100 -0.107 0.000 1.828 334 Y CB -2.109 36.298 38.460 -0.087 0.000 1.283 334 Y HN 0.330 nan 8.280 nan 0.000 0.511 335 E N -0.369 119.890 120.200 0.099 0.000 2.152 335 E HA -0.016 4.334 4.350 0.000 0.000 0.192 335 E C 0.365 176.973 176.600 0.012 0.000 0.983 335 E CA 1.296 57.731 56.400 0.058 0.000 0.818 335 E CB 0.104 29.838 29.700 0.057 0.000 0.758 335 E HN 0.263 nan 8.360 nan 0.000 0.467 336 T N 0.539 115.098 114.554 0.008 0.000 2.874 336 T HA 0.181 4.531 4.350 0.000 0.000 0.321 336 T C 0.528 175.268 174.700 0.065 0.000 1.075 336 T CA -0.297 61.805 62.100 0.003 0.000 0.966 336 T CB 1.273 70.134 68.868 -0.011 0.000 1.001 336 T HN 0.179 nan 8.240 nan 0.000 0.476 337 T N -1.393 113.169 114.554 0.015 0.000 3.358 337 T HA 0.193 4.543 4.350 0.000 0.000 0.263 337 T C 0.254 174.928 174.700 -0.044 0.000 0.998 337 T CA -0.146 61.939 62.100 -0.025 0.000 1.130 337 T CB 0.071 68.864 68.868 -0.125 0.000 1.165 337 T HN 0.287 nan 8.240 nan 0.000 0.426 338 D N 3.349 123.722 120.400 -0.045 0.000 2.435 338 D HA 0.228 4.868 4.640 0.000 0.000 0.230 338 D C -0.931 175.283 176.300 -0.144 0.000 1.215 338 D CA 0.051 54.001 54.000 -0.084 0.000 0.947 338 D CB 0.691 41.500 40.800 0.015 0.000 1.048 338 D HN 0.296 nan 8.370 nan 0.000 0.512 339 D N 2.305 122.570 120.400 -0.225 0.000 2.357 339 D HA -0.040 4.600 4.640 0.000 0.000 0.265 339 D C -0.207 175.857 176.300 -0.394 0.000 1.334 339 D CA 0.200 54.051 54.000 -0.249 0.000 0.984 339 D CB 0.021 40.694 40.800 -0.212 0.000 1.077 339 D HN 0.326 nan 8.370 nan 0.000 0.514 340 H N 1.986 120.939 119.070 -0.195 0.000 2.473 340 H HA 0.480 5.036 4.556 0.000 0.000 0.327 340 H C 0.777 175.969 175.328 -0.226 0.000 1.105 340 H CA -0.633 55.308 56.048 -0.177 0.000 1.280 340 H CB 1.661 31.317 29.762 -0.176 0.000 1.450 340 H HN 0.420 nan 8.280 nan 0.000 0.492 344 I N 5.083 125.791 120.570 0.231 0.000 2.342 344 I HA 0.199 4.369 4.170 0.000 0.000 0.291 344 I C -0.016 176.215 176.117 0.189 0.000 1.010 344 I CA -0.287 61.081 61.300 0.114 0.000 1.308 344 I CB 0.638 38.554 38.000 -0.139 0.000 1.400 344 I HN 0.734 nan 8.210 nan 0.000 0.488 345 Y N 3.984 124.314 120.300 0.051 0.000 2.610 345 Y HA 0.709 5.259 4.550 0.000 0.000 0.254 345 Y C 0.283 176.218 175.900 0.057 0.000 1.110 345 Y CA -0.581 57.553 58.100 0.057 0.000 1.238 345 Y CB 0.103 38.591 38.460 0.046 0.000 1.322 345 Y HN 0.415 nan 8.280 nan 0.000 0.547 346 G N 0.526 109.123 108.800 -0.337 0.000 2.550 346 G HA2 0.581 4.541 3.960 0.000 0.000 0.293 346 G HA3 0.581 4.541 3.960 0.000 0.000 0.293 346 G C -2.165 172.673 174.900 -0.103 0.000 1.402 346 G CA -0.968 43.986 45.100 -0.243 0.000 0.784 346 G HN 0.103 nan 8.290 nan 0.000 0.482 347 I N 0.345 120.878 120.570 -0.061 0.000 2.582 347 I HA 0.702 4.872 4.170 0.000 0.000 0.292 347 I C 0.175 176.276 176.117 -0.027 0.000 1.066 347 I CA -0.817 60.453 61.300 -0.049 0.000 1.053 347 I CB 2.179 40.161 38.000 -0.031 0.000 1.241 347 I HN 0.837 nan 8.210 nan 0.000 0.421 348 A N 5.671 128.502 122.820 0.018 0.000 2.532 348 A HA 0.841 5.161 4.320 0.000 0.000 0.290 348 A C -1.272 176.420 177.584 0.179 0.000 1.143 348 A CA -0.745 51.351 52.037 0.098 0.000 0.728 348 A CB 2.020 21.111 19.000 0.151 0.000 1.317 348 A HN 0.651 nan 8.150 nan 0.000 0.414 349 K N 0.604 121.115 120.400 0.184 0.000 2.318 349 K HA 0.457 4.777 4.320 0.000 0.000 0.249 349 K C -1.178 175.540 176.600 0.197 0.000 0.942 349 K CA -0.747 55.675 56.287 0.226 0.000 0.808 349 K CB 1.799 34.366 32.500 0.112 0.000 1.189 349 K HN 0.882 nan 8.250 nan 0.000 0.428 350 D N 0.614 121.145 120.400 0.219 0.000 2.451 350 D HA -0.084 4.556 4.640 0.000 0.000 0.259 350 D C 1.064 177.339 176.300 -0.042 0.000 1.201 350 D CA -0.222 53.740 54.000 -0.063 0.000 1.028 350 D CB 0.522 41.308 40.800 -0.022 0.000 1.095 350 D HN 0.451 nan 8.370 nan 0.000 0.539 351 Q N -0.347 119.382 119.800 -0.119 0.000 2.291 351 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 351 Q C 0.410 176.385 176.000 -0.042 0.000 0.976 351 Q CA 1.288 57.041 55.803 -0.084 0.000 0.875 351 Q CB -0.365 28.304 28.738 -0.116 0.000 0.927 351 Q HN 0.636 nan 8.270 nan 0.000 0.450 352 E N 0.269 120.459 120.200 -0.017 0.000 2.465 352 E HA 0.161 4.511 4.350 0.000 0.000 0.191 352 E C 0.757 177.369 176.600 0.020 0.000 1.053 352 E CA 0.489 56.888 56.400 -0.002 0.000 0.869 352 E CB 0.483 30.184 29.700 0.002 0.000 0.977 352 E HN 0.606 nan 8.360 nan 0.000 0.483 353 G N 2.034 110.857 108.800 0.039 0.000 2.179 353 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 353 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 353 G C 0.227 175.163 174.900 0.060 0.000 0.977 353 G CA -0.066 45.059 45.100 0.041 0.000 0.641 353 G HN 0.199 nan 8.290 nan 0.000 0.533 354 N N 1.358 120.124 118.700 0.109 0.000 2.441 354 N HA 0.298 5.038 4.740 0.000 0.000 0.251 354 N C 0.274 175.860 175.510 0.125 0.000 1.242 354 N CA 0.497 53.597 53.050 0.084 0.000 0.898 354 N CB 0.547 39.104 38.487 0.116 0.000 1.100 354 N HN 0.590 nan 8.380 nan 0.000 0.443 355 E N 0.887 121.035 120.200 -0.087 0.000 2.204 355 E HA 0.375 4.726 4.350 0.000 0.000 0.276 355 E C -0.929 175.479 176.600 -0.320 0.000 0.974 355 E CA -0.403 55.946 56.400 -0.086 0.000 0.815 355 E CB 1.031 30.639 29.700 -0.154 0.000 1.119 355 E HN 0.415 nan 8.360 nan 0.000 0.393 356 Y N 0.426 120.637 120.300 -0.149 0.000 2.524 356 Y HA 0.299 4.850 4.550 0.000 0.000 0.347 356 Y C -0.619 175.080 175.900 -0.334 0.000 1.005 356 Y CA -0.903 57.099 58.100 -0.164 0.000 1.025 356 Y CB 0.956 39.399 38.460 -0.029 0.000 1.275 356 Y HN 0.465 nan 8.280 nan 0.000 0.460 360 K N 3.634 124.265 120.400 0.384 0.000 2.285 360 K HA 0.411 4.731 4.320 0.000 0.000 0.286 360 K C -0.264 176.404 176.600 0.113 0.000 1.072 360 K CA -0.302 56.108 56.287 0.205 0.000 0.913 360 K CB 0.749 33.274 32.500 0.041 0.000 1.067 360 K HN 0.707 nan 8.250 nan 0.000 0.479 361 N N 0.803 119.531 118.700 0.046 0.000 2.478 361 N HA 0.176 4.916 4.740 0.000 0.000 0.275 361 N C -0.500 174.914 175.510 -0.160 0.000 1.221 361 N CA -0.418 52.497 53.050 -0.224 0.000 0.979 361 N CB 1.463 39.603 38.487 -0.579 0.000 1.202 361 N HN 0.536 nan 8.380 nan 0.000 0.564 362 S N -0.260 115.251 115.700 -0.316 0.000 2.661 362 S HA 0.266 4.736 4.470 0.000 0.000 0.245 362 S C -0.414 174.179 174.600 -0.011 0.000 1.117 362 S CA -0.678 57.435 58.200 -0.146 0.000 1.091 362 S CB -0.483 62.638 63.200 -0.133 0.000 0.887 362 S HN 0.521 nan 8.310 nan 0.000 0.491 363 W N 2.339 123.614 121.300 -0.041 0.000 3.015 363 W HA 0.595 5.255 4.660 0.000 0.000 0.429 363 W C 1.198 177.741 176.519 0.040 0.000 0.976 363 W CA -0.624 56.711 57.345 -0.017 0.000 2.086 363 W CB -0.689 28.785 29.460 0.024 0.000 1.125 363 W HN 0.706 nan 8.180 nan 0.000 0.721 364 G N 1.007 109.931 108.800 0.206 0.000 2.750 364 G HA2 -0.298 3.662 3.960 0.000 0.000 0.228 364 G HA3 -0.298 3.662 3.960 0.000 0.000 0.228 364 G C 0.727 175.745 174.900 0.196 0.000 1.367 364 G CA 0.436 45.631 45.100 0.159 0.000 0.871 364 G HN 0.250 nan 8.290 nan 0.000 0.560 365 T N -2.774 111.868 114.554 0.147 0.000 3.054 365 T HA 0.254 4.604 4.350 0.000 0.000 0.255 365 T C 0.921 175.690 174.700 0.116 0.000 1.035 365 T CA 0.795 62.977 62.100 0.135 0.000 0.941 365 T CB 0.200 69.126 68.868 0.097 0.000 1.026 365 T HN 0.706 nan 8.240 nan 0.000 0.533 366 N N 3.219 121.992 118.700 0.122 0.000 3.050 366 N HA 0.264 5.004 4.740 0.000 0.000 0.289 366 N C -0.655 174.911 175.510 0.093 0.000 1.209 366 N CA -0.111 52.992 53.050 0.088 0.000 1.154 366 N CB -0.300 38.232 38.487 0.076 0.000 1.444 366 N HN 0.649 nan 8.380 nan 0.000 0.529 367 S N -0.378 115.353 115.700 0.051 0.000 2.643 367 S HA 0.286 4.756 4.470 0.000 0.000 0.270 367 S C 0.759 175.269 174.600 -0.150 0.000 1.166 367 S CA -0.947 57.236 58.200 -0.028 0.000 0.815 367 S CB 1.370 64.573 63.200 0.005 0.000 1.139 367 S HN 0.180 nan 8.310 nan 0.000 0.472 368 K N -0.347 119.861 120.400 -0.320 0.000 2.044 368 K HA -0.116 4.204 4.320 0.000 0.000 0.210 368 K C 0.130 176.414 176.600 -0.526 0.000 1.049 368 K CA 1.972 57.950 56.287 -0.514 0.000 0.927 368 K CB -0.362 31.642 32.500 -0.826 0.000 0.713 368 K HN 0.679 nan 8.250 nan 0.000 0.443 369 Y N 0.816 121.052 120.300 -0.106 0.000 2.751 369 Y HA 0.288 4.838 4.550 0.000 0.000 0.289 369 Y C -0.405 175.496 175.900 0.002 0.000 1.110 369 Y CA -0.871 57.216 58.100 -0.022 0.000 1.251 369 Y CB 0.001 38.469 38.460 0.014 0.000 1.178 369 Y HN 0.099 nan 8.280 nan 0.000 0.540 370 N N 0.641 119.394 118.700 0.088 0.000 2.740 370 N HA -0.194 4.546 4.740 0.000 0.000 0.248 370 N C 1.201 176.804 175.510 0.155 0.000 1.062 370 N CA 1.353 54.467 53.050 0.106 0.000 0.704 370 N CB -1.298 37.249 38.487 0.101 0.000 0.968 370 N HN 0.817 nan 8.380 nan 0.000 0.547 371 G N -1.943 106.984 108.800 0.212 0.000 2.175 371 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 371 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 371 G C -0.061 175.111 174.900 0.453 0.000 0.982 371 G CA 0.269 45.593 45.100 0.372 0.000 0.641 371 G HN 0.384 nan 8.290 nan 0.000 0.527 372 I N 0.280 121.045 120.570 0.325 0.000 2.437 372 I HA 0.542 4.712 4.170 0.000 0.000 0.298 372 I C 0.308 176.574 176.117 0.249 0.000 0.984 372 I CA -1.371 60.098 61.300 0.282 0.000 1.214 372 I CB 1.102 39.162 38.000 0.099 0.000 1.365 372 I HN 0.158 nan 8.210 nan 0.000 0.469 373 W N 4.430 125.650 121.300 -0.133 0.000 2.719 373 W HA 0.409 5.070 4.660 0.000 0.000 0.352 373 W C -1.253 174.973 176.519 -0.488 0.000 1.085 373 W CA -0.573 56.670 57.345 -0.169 0.000 1.187 373 W CB 2.029 31.452 29.460 -0.062 0.000 1.417 373 W HN 0.293 nan 8.180 nan 0.000 0.557 374 Y N 1.063 121.225 120.300 -0.230 0.000 2.328 374 Y HA 0.507 5.057 4.550 0.000 0.000 0.336 374 Y C 0.306 176.166 175.900 -0.067 0.000 0.960 374 Y CA -0.695 57.160 58.100 -0.407 0.000 1.134 374 Y CB 1.452 39.153 38.460 -1.264 0.000 1.166 374 Y HN 0.290 nan 8.280 nan 0.000 0.464 375 A N 2.412 125.348 122.820 0.194 0.000 2.303 375 A HA 0.608 4.928 4.320 0.000 0.000 0.320 375 A C -0.037 177.693 177.584 0.243 0.000 1.192 375 A CA -0.768 51.400 52.037 0.219 0.000 0.821 375 A CB 0.397 19.530 19.000 0.221 0.000 1.188 375 A HN 0.744 nan 8.150 nan 0.000 0.492 376 S N 2.436 118.242 115.700 0.178 0.000 2.579 376 S HA 0.146 4.616 4.470 0.000 0.000 0.275 376 S C 0.841 175.464 174.600 0.038 0.000 1.345 376 S CA -0.062 58.036 58.200 -0.169 0.000 1.031 376 S CB 0.697 63.783 63.200 -0.191 0.000 0.892 376 S HN 0.673 nan 8.310 nan 0.000 0.529 377 K N 1.580 121.923 120.400 -0.095 0.000 2.103 377 K HA -0.130 4.190 4.320 0.000 0.000 0.207 377 K C 2.392 179.092 176.600 0.167 0.000 1.048 377 K CA 1.385 57.701 56.287 0.049 0.000 0.930 377 K CB -0.664 31.846 32.500 0.016 0.000 0.716 377 K HN 0.784 nan 8.250 nan 0.000 0.444 378 A N 1.025 123.977 122.820 0.220 0.000 1.898 378 A HA -0.169 4.151 4.320 0.000 0.000 0.216 378 A C 1.966 179.675 177.584 0.208 0.000 1.181 378 A CA 1.060 53.230 52.037 0.221 0.000 0.620 378 A CB -0.638 18.531 19.000 0.281 0.000 0.819 378 A HN 0.344 nan 8.150 nan 0.000 0.442 379 F N 0.704 120.760 119.950 0.177 0.000 2.102 379 F HA -0.172 4.355 4.527 0.000 0.000 0.298 379 F C 2.243 178.222 175.800 0.298 0.000 1.105 379 F CA 2.085 60.252 58.000 0.278 0.000 1.239 379 F CB -0.247 38.947 39.000 0.324 0.000 0.991 379 F HN 0.032 nan 8.300 nan 0.000 0.474 380 V N 1.102 121.267 119.914 0.418 0.000 2.343 380 V HA -0.300 3.820 4.120 0.000 0.000 0.247 380 V C 2.580 178.718 176.094 0.073 0.000 1.051 380 V CA 2.236 64.707 62.300 0.284 0.000 1.036 380 V CB -0.826 30.976 31.823 -0.036 0.000 0.654 380 V HN 0.345 nan 8.190 nan 0.000 0.451 381 R N -1.196 119.276 120.500 -0.046 0.000 2.105 381 R HA -0.227 4.113 4.340 0.000 0.000 0.239 381 R C 2.354 178.659 176.300 0.009 0.000 1.135 381 R CA 2.085 58.113 56.100 -0.120 0.000 0.967 381 R CB -0.310 29.761 30.300 -0.382 0.000 0.861 381 R HN 0.583 nan 8.270 nan 0.000 0.442 382 Y N 0.450 120.665 120.300 -0.141 0.000 2.301 382 Y HA 0.086 4.636 4.550 0.000 0.000 0.295 382 Y C 1.418 177.258 175.900 -0.101 0.000 1.119 382 Y CA 1.026 59.051 58.100 -0.124 0.000 1.162 382 Y CB 0.420 38.803 38.460 -0.128 0.000 1.046 382 Y HN -0.137 nan 8.280 nan 0.000 0.538 383 K N -0.037 120.240 120.400 -0.205 0.000 2.353 383 K HA 0.182 4.502 4.320 0.000 0.000 0.195 383 K C 0.664 177.239 176.600 -0.040 0.000 1.031 383 K CA 0.247 56.349 56.287 -0.309 0.000 1.079 383 K CB 0.126 32.206 32.500 -0.699 0.000 0.857 383 K HN 0.169 nan 8.250 nan 0.000 0.535 387 I N -2.548 118.207 120.570 0.308 0.000 2.934 387 I HA 0.822 4.993 4.170 0.000 0.000 0.306 387 I C -1.288 174.807 176.117 -0.036 0.000 1.110 387 I CA -1.078 60.282 61.300 0.099 0.000 1.019 387 I CB 2.289 40.185 38.000 -0.173 0.000 1.227 387 I HN 0.211 nan 8.210 nan 0.000 0.434 388 V N 4.362 124.083 119.914 -0.322 0.000 2.540 388 V HA 0.717 4.837 4.120 0.000 0.000 0.302 388 V C -0.134 175.719 176.094 -0.401 0.000 1.035 388 V CA -0.443 61.655 62.300 -0.337 0.000 0.873 388 V CB 1.913 33.448 31.823 -0.481 0.000 0.992 388 V HN 0.728 nan 8.190 nan 0.000 0.428 389 V N 0.762 120.638 119.914 -0.064 0.000 3.130 389 V HA 0.604 4.724 4.120 0.000 0.000 0.310 389 V C -0.225 176.102 176.094 0.388 0.000 1.158 389 V CA -0.937 61.469 62.300 0.178 0.000 1.029 389 V CB 1.877 33.706 31.823 0.009 0.000 1.057 389 V HN 0.879 nan 8.190 nan 0.000 0.436 390 H N 1.336 120.640 119.070 0.389 0.000 2.897 390 H HA 0.228 4.785 4.556 0.000 0.000 0.347 390 H C 1.017 176.255 175.328 -0.149 0.000 1.068 390 H CA 1.142 57.221 56.048 0.052 0.000 1.426 390 H CB 1.354 31.169 29.762 0.089 0.000 1.410 390 H HN 0.811 nan 8.280 nan 0.000 0.597 391 K N 2.462 122.659 120.400 -0.338 0.000 2.127 391 K HA -0.168 4.152 4.320 0.000 0.000 0.208 391 K C 1.032 177.576 176.600 -0.093 0.000 1.047 391 K CA 1.865 58.034 56.287 -0.197 0.000 0.927 391 K CB 0.183 32.535 32.500 -0.246 0.000 0.716 391 K HN 0.588 nan 8.250 nan 0.000 0.450 392 D N 0.037 120.495 120.400 0.097 0.000 2.371 392 D HA -0.043 4.597 4.640 0.000 0.000 0.221 392 D C 1.394 177.413 176.300 -0.467 0.000 0.986 392 D CA 0.536 54.481 54.000 -0.092 0.000 0.899 392 D CB 0.091 40.911 40.800 0.033 0.000 0.902 392 D HN 0.222 nan 8.370 nan 0.000 0.530 393 A N 0.129 122.531 122.820 -0.697 0.000 2.119 393 A HA 0.051 4.371 4.320 0.000 0.000 0.216 393 A C 1.143 178.554 177.584 -0.290 0.000 1.152 393 A CA 0.081 51.681 52.037 -0.727 0.000 0.708 393 A CB -0.212 18.429 19.000 -0.597 0.000 0.805 393 A HN 0.165 nan 8.150 nan 0.000 0.460 394 L N 1.128 122.227 121.223 -0.206 0.000 2.380 394 L HA 0.247 4.587 4.340 0.000 0.000 0.273 394 L C -2.300 174.518 176.870 -0.087 0.000 1.138 394 L CA -1.972 52.794 54.840 -0.125 0.000 0.832 394 L CB 0.523 42.510 42.059 -0.120 0.000 1.124 394 L HN 0.033 nan 8.230 nan 0.000 0.454 395 P HA 0.011 nan 4.420 nan 0.000 0.268 395 P C 0.286 177.566 177.300 -0.033 0.000 1.205 395 P CA -0.294 62.790 63.100 -0.027 0.000 0.771 395 P CB 0.676 32.374 31.700 -0.004 0.000 0.858 396 K N 2.856 123.240 120.400 -0.027 0.000 2.059 396 K HA -0.265 4.055 4.320 0.000 0.000 0.212 396 K C 1.698 178.277 176.600 -0.035 0.000 1.050 396 K CA 2.074 58.343 56.287 -0.031 0.000 0.927 396 K CB -0.600 31.888 32.500 -0.020 0.000 0.714 396 K HN 0.471 nan 8.250 nan 0.000 0.447 397 A N 1.025 123.829 122.820 -0.027 0.000 1.933 397 A HA -0.107 4.213 4.320 0.000 0.000 0.218 397 A C 2.089 179.646 177.584 -0.045 0.000 1.175 397 A CA 1.421 53.438 52.037 -0.034 0.000 0.628 397 A CB -0.443 18.545 19.000 -0.020 0.000 0.814 397 A HN 0.369 nan 8.150 nan 0.000 0.444 398 I N -0.926 119.628 120.570 -0.026 0.000 2.286 398 I HA -0.221 3.950 4.170 0.000 0.000 0.245 398 I C 2.508 178.595 176.117 -0.049 0.000 1.104 398 I CA 1.376 62.669 61.300 -0.012 0.000 1.397 398 I CB -0.255 37.758 38.000 0.022 0.000 1.072 398 I HN 0.295 nan 8.210 nan 0.000 0.417 399 K N 0.930 121.288 120.400 -0.069 0.000 2.044 399 K HA -0.254 4.066 4.320 0.000 0.000 0.210 399 K C 2.193 178.739 176.600 -0.091 0.000 1.049 399 K CA 1.859 58.087 56.287 -0.098 0.000 0.927 399 K CB -0.187 32.261 32.500 -0.086 0.000 0.713 399 K HN 0.342 nan 8.250 nan 0.000 0.443 400 A N 1.241 124.016 122.820 -0.076 0.000 1.898 400 A HA -0.176 4.145 4.320 0.000 0.000 0.216 400 A C 1.838 179.362 177.584 -0.099 0.000 1.181 400 A CA 1.547 53.539 52.037 -0.074 0.000 0.620 400 A CB -0.292 18.669 19.000 -0.066 0.000 0.819 400 A HN 0.244 nan 8.150 nan 0.000 0.442 401 K N -0.452 119.861 120.400 -0.146 0.000 2.209 401 K HA 0.006 4.326 4.320 0.000 0.000 0.204 401 K C 1.457 177.972 176.600 -0.143 0.000 1.048 401 K CA 1.096 57.221 56.287 -0.271 0.000 0.940 401 K CB -0.269 31.918 32.500 -0.522 0.000 0.729 401 K HN 0.465 nan 8.250 nan 0.000 0.451 402 L N -0.479 120.717 121.223 -0.045 0.000 2.558 402 L HA 0.095 4.435 4.340 0.000 0.000 0.225 402 L C 1.002 177.889 176.870 0.028 0.000 1.128 402 L CA 0.300 55.158 54.840 0.030 0.000 0.868 402 L CB -0.001 41.962 42.059 -0.160 0.000 1.006 402 L HN 0.402 nan 8.230 nan 0.000 0.454 403 G N 1.336 110.126 108.800 -0.016 0.000 2.160 403 G HA2 -0.284 3.677 3.960 0.000 0.000 0.244 403 G HA3 -0.284 3.677 3.960 0.000 0.000 0.244 403 G C 0.103 174.996 174.900 -0.012 0.000 1.022 403 G CA -0.196 44.907 45.100 0.004 0.000 0.741 403 G HN 0.305 nan 8.290 nan 0.000 0.508 404 I N 1.176 121.703 120.570 -0.072 0.000 2.301 404 I HA 0.518 4.688 4.170 0.000 0.000 0.292 404 I C 1.128 177.207 176.117 -0.063 0.000 1.046 404 I CA 0.026 61.273 61.300 -0.089 0.000 1.282 404 I CB 0.673 38.559 38.000 -0.190 0.000 1.409 404 I HN 0.348 nan 8.210 nan 0.000 0.484 405 K N 0.000 120.378 120.400 -0.037 0.000 2.780 405 K HA 0.000 4.320 4.320 0.000 0.000 0.191 405 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 405 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 405 K HN 0.000 nan 8.250 nan 0.000 0.543