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 1c7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIYDFTTKIS RKNLGSLKWD LMYSQNPEVG NEVVPLSVAD MEFKNPPELI DATA SEQUENCE EGLKKYLDET VLGYTGPTEE YKKTVKKWMK DRHQWDIQTD WIINTAGVVP DATA SEQUENCE AVFNAVREFT KPGDGVIIIT PVYYPFFMAI KNQERKIIEC ELLEKDGYYT DATA SEQUENCE IDFQKLEKLS KDKNNKALLF CSPHNPVGRV WKKDELQKIK DIVLKSDLML DATA SEQUENCE WSDEIHFDLI MPGYEHTVFQ SIDEQLADKT ITFTAPSKTF NIAGMGMSNI DATA SEQUENCE IIKNPDIRER FTKSRDATSG MPFTTLGYKA CEICYKECGK WLDGCIKVID DATA SEQUENCE KNQRIVKDFF EVNHPEIKAP LIEGTYLQWI DFRALKMDHK AMEEFMIHKA DATA SEQUENCE QIFFDEGYIF GDGGIGFERI NLAAPSSVIQ ESLERLNKAL KDLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.102 176.300 -0.330 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.694 32.600 0.156 0.000 1.302 2 I N 1.435 121.914 120.570 -0.152 0.000 2.342 2 I HA 0.325 4.487 4.170 -0.013 0.000 0.291 2 I C -1.239 174.894 176.117 0.027 0.000 1.010 2 I CA -0.360 60.847 61.300 -0.155 0.000 1.308 2 I CB 0.629 38.605 38.000 -0.040 0.000 1.400 2 I HN 0.449 nan 8.210 nan 0.000 0.488 3 Y N 3.743 124.043 120.300 -0.000 0.000 2.331 3 Y HA 0.229 4.770 4.550 -0.014 0.000 0.338 3 Y C 0.087 175.796 175.900 -0.318 0.000 0.992 3 Y CA -1.170 56.849 58.100 -0.135 0.000 1.121 3 Y CB 1.473 39.868 38.460 -0.107 0.000 1.184 3 Y HN 0.470 nan 8.280 nan 0.000 0.469 4 D N 4.002 124.270 120.400 -0.218 0.000 2.347 4 D HA 0.191 4.823 4.640 -0.013 0.000 0.235 4 D C -0.693 175.334 176.300 -0.454 0.000 1.149 4 D CA -0.018 53.858 54.000 -0.205 0.000 0.850 4 D CB 0.286 41.062 40.800 -0.039 0.000 1.061 4 D HN 0.475 nan 8.370 nan 0.000 0.487 5 F N 1.370 121.338 119.950 0.030 0.000 2.775 5 F HA 0.091 4.608 4.527 -0.016 0.000 0.313 5 F C 1.779 177.699 175.800 0.200 0.000 1.121 5 F CA -0.214 57.754 58.000 -0.054 0.000 1.206 5 F CB 0.949 39.702 39.000 -0.412 0.000 1.052 5 F HN 0.351 nan 8.300 nan 0.000 0.524 6 T N -4.847 109.870 114.554 0.271 0.000 2.955 6 T HA 0.096 4.438 4.350 -0.013 0.000 0.251 6 T C 0.857 175.660 174.700 0.171 0.000 1.002 6 T CA 0.156 62.384 62.100 0.213 0.000 0.970 6 T CB -0.173 68.781 68.868 0.143 0.000 1.091 6 T HN -0.124 nan 8.240 nan 0.000 0.495 7 T N 3.381 118.029 114.554 0.157 0.000 2.799 7 T HA 0.231 4.573 4.350 -0.013 0.000 0.296 7 T C -0.134 174.641 174.700 0.125 0.000 0.947 7 T CA -0.168 62.003 62.100 0.118 0.000 1.141 7 T CB 0.810 69.734 68.868 0.093 0.000 0.891 7 T HN 0.336 nan 8.240 nan 0.000 0.533 8 K N 5.443 125.902 120.400 0.098 0.000 2.338 8 K HA 0.300 4.612 4.320 -0.013 0.000 0.290 8 K C 0.348 176.997 176.600 0.083 0.000 1.069 8 K CA -0.472 55.872 56.287 0.094 0.000 0.941 8 K CB 0.065 32.615 32.500 0.083 0.000 1.023 8 K HN 0.657 nan 8.250 nan 0.000 0.477 9 I N -0.405 120.215 120.570 0.083 0.000 3.062 9 I HA 0.475 4.637 4.170 -0.013 0.000 0.316 9 I C -0.379 175.731 176.117 -0.011 0.000 1.041 9 I CA -0.831 60.485 61.300 0.026 0.000 1.069 9 I CB 1.936 39.938 38.000 0.004 0.000 1.300 9 I HN 0.403 nan 8.210 nan 0.000 0.518 10 S N 1.232 116.815 115.700 -0.195 0.000 2.532 10 S HA 0.505 4.967 4.470 -0.013 0.000 0.299 10 S C 0.018 174.119 174.600 -0.831 0.000 1.105 10 S CA -0.848 57.035 58.200 -0.529 0.000 1.018 10 S CB 1.223 64.268 63.200 -0.258 0.000 1.021 10 S HN 0.716 nan 8.310 nan 0.000 0.483 11 R N 2.786 122.239 120.500 -1.745 0.000 2.586 11 R HA 0.193 4.525 4.340 -0.013 0.000 0.336 11 R C 0.058 175.855 176.300 -0.839 0.000 1.060 11 R CA -0.322 55.037 56.100 -1.235 0.000 1.079 11 R CB 0.137 29.602 30.300 -1.391 0.000 1.317 11 R HN 0.503 nan 8.270 nan 0.000 0.568 12 K N 1.923 121.950 120.400 -0.622 0.000 2.350 12 K HA -0.005 4.307 4.320 -0.013 0.000 0.279 12 K C 0.016 176.509 176.600 -0.179 0.000 1.027 12 K CA 0.028 56.214 56.287 -0.169 0.000 0.969 12 K CB 0.387 32.878 32.500 -0.014 0.000 0.954 12 K HN 0.056 nan 8.250 nan 0.000 0.474 13 N N 2.566 121.174 118.700 -0.153 0.000 2.725 13 N HA -0.209 4.523 4.740 -0.013 0.000 0.249 13 N C -0.213 175.233 175.510 -0.107 0.000 1.103 13 N CA 0.947 53.918 53.050 -0.133 0.000 0.707 13 N CB -1.030 37.377 38.487 -0.134 0.000 1.043 13 N HN 0.618 nan 8.380 nan 0.000 0.553 14 L N -1.706 119.451 121.223 -0.110 0.000 2.858 14 L HA 0.295 4.627 4.340 -0.013 0.000 0.251 14 L C 1.575 178.409 176.870 -0.060 0.000 1.149 14 L CA 0.585 55.367 54.840 -0.097 0.000 0.955 14 L CB 0.387 42.362 42.059 -0.139 0.000 1.289 14 L HN 0.292 nan 8.230 nan 0.000 0.542 15 G N 0.165 108.943 108.800 -0.036 0.000 2.175 15 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.244 15 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.244 15 G C 0.390 175.305 174.900 0.025 0.000 0.982 15 G CA 0.346 45.443 45.100 -0.005 0.000 0.641 15 G HN 0.300 nan 8.290 nan 0.000 0.527 16 S N 0.006 115.726 115.700 0.035 0.000 2.525 16 S HA 0.370 4.832 4.470 -0.013 0.000 0.285 16 S C 1.872 176.557 174.600 0.141 0.000 1.283 16 S CA 0.108 58.365 58.200 0.094 0.000 1.072 16 S CB 0.468 63.742 63.200 0.123 0.000 0.867 16 S HN 0.443 nan 8.310 nan 0.000 0.492 17 L N 5.382 126.681 121.223 0.126 0.000 2.141 17 L HA 0.018 4.350 4.340 -0.013 0.000 0.209 17 L C 2.366 179.320 176.870 0.139 0.000 1.094 17 L CA 1.775 56.687 54.840 0.119 0.000 0.763 17 L CB -0.618 41.503 42.059 0.104 0.000 0.908 17 L HN 0.778 nan 8.230 nan 0.000 0.437 18 K N -1.075 119.432 120.400 0.177 0.000 1.984 18 K HA -0.210 4.102 4.320 -0.013 0.000 0.209 18 K C 2.117 178.775 176.600 0.097 0.000 1.046 18 K CA 1.611 57.981 56.287 0.140 0.000 0.934 18 K CB -0.441 32.163 32.500 0.173 0.000 0.717 18 K HN 0.099 nan 8.250 nan 0.000 0.438 19 W N 2.103 123.400 121.300 -0.005 0.000 2.335 19 W HA -0.145 4.507 4.660 -0.013 0.000 0.311 19 W C 1.968 178.548 176.519 0.102 0.000 1.213 19 W CA 1.419 58.770 57.345 0.009 0.000 1.274 19 W CB -0.696 28.812 29.460 0.080 0.000 1.148 19 W HN 0.287 nan 8.180 nan 0.000 0.498 20 D N -0.319 120.274 120.400 0.322 0.000 2.149 20 D HA -0.174 4.458 4.640 -0.013 0.000 0.198 20 D C 2.096 178.488 176.300 0.155 0.000 0.990 20 D CA 1.276 55.413 54.000 0.228 0.000 0.839 20 D CB -0.827 40.051 40.800 0.129 0.000 0.948 20 D HN 0.038 nan 8.370 nan 0.000 0.460 21 L N 0.264 121.540 121.223 0.089 0.000 2.083 21 L HA -0.071 4.261 4.340 -0.013 0.000 0.209 21 L C 2.145 178.995 176.870 -0.034 0.000 1.083 21 L CA 1.483 56.347 54.840 0.039 0.000 0.752 21 L CB -0.555 41.526 42.059 0.037 0.000 0.899 21 L HN 0.036 nan 8.230 nan 0.000 0.433 22 M N -1.763 117.711 119.600 -0.209 0.000 2.065 22 M HA -0.293 4.179 4.480 -0.013 0.000 0.259 22 M C 2.160 178.210 176.300 -0.418 0.000 1.069 22 M CA 2.076 56.995 55.300 -0.636 0.000 1.110 22 M CB -0.334 31.558 32.600 -1.180 0.000 1.328 22 M HN 0.298 nan 8.290 nan 0.000 0.405 23 Y N -0.530 119.655 120.300 -0.192 0.000 2.421 23 Y HA -0.143 4.399 4.550 -0.014 0.000 0.292 23 Y C 2.959 178.845 175.900 -0.023 0.000 1.136 23 Y CA 1.483 59.534 58.100 -0.082 0.000 1.255 23 Y CB -0.608 37.834 38.460 -0.029 0.000 0.991 23 Y HN 0.389 nan 8.280 nan 0.000 0.552 24 S N -0.168 115.609 115.700 0.128 0.000 2.368 24 S HA -0.218 4.243 4.470 -0.013 0.000 0.224 24 S C 1.889 176.543 174.600 0.090 0.000 1.029 24 S CA 1.563 59.822 58.200 0.098 0.000 0.988 24 S CB -0.096 63.151 63.200 0.078 0.000 0.838 24 S HN 0.545 nan 8.310 nan 0.000 0.462 25 Q N 0.179 120.031 119.800 0.086 0.000 2.137 25 Q HA 0.170 4.502 4.340 -0.013 0.000 0.198 25 Q C 0.291 176.346 176.000 0.092 0.000 0.960 25 Q CA 0.687 56.556 55.803 0.111 0.000 0.847 25 Q CB 0.161 28.995 28.738 0.159 0.000 0.915 25 Q HN 0.333 nan 8.270 nan 0.000 0.448 26 N N -0.348 118.395 118.700 0.071 0.000 2.716 26 N HA 0.181 4.913 4.740 -0.013 0.000 0.253 26 N C -2.482 173.050 175.510 0.037 0.000 1.170 26 N CA -1.924 51.137 53.050 0.018 0.000 0.807 26 N CB 1.294 39.773 38.487 -0.014 0.000 1.183 26 N HN -0.177 nan 8.380 nan 0.000 0.524 27 P HA -0.047 nan 4.420 nan 0.000 0.221 27 P C -0.018 177.353 177.300 0.118 0.000 1.145 27 P CA 1.159 64.338 63.100 0.133 0.000 0.795 27 P CB 0.462 32.230 31.700 0.115 0.000 0.775 28 E N -1.210 119.038 120.200 0.080 0.000 2.419 28 E HA 0.076 4.418 4.350 -0.013 0.000 0.190 28 E C 0.284 176.897 176.600 0.023 0.000 1.040 28 E CA -0.261 56.176 56.400 0.062 0.000 0.900 28 E CB -0.462 29.278 29.700 0.066 0.000 1.054 28 E HN 0.009 nan 8.360 nan 0.000 0.462 29 V N 0.852 120.749 119.914 -0.028 0.000 3.032 29 V HA 0.192 4.304 4.120 -0.013 0.000 0.307 29 V C 0.960 177.013 176.094 -0.068 0.000 1.097 29 V CA 0.355 62.599 62.300 -0.094 0.000 1.191 29 V CB 0.710 32.347 31.823 -0.311 0.000 0.964 29 V HN 0.355 nan 8.190 nan 0.000 0.494 30 G N 3.942 112.704 108.800 -0.064 0.000 2.544 30 G HA2 0.065 4.017 3.960 -0.013 0.000 0.242 30 G HA3 0.065 4.017 3.960 -0.013 0.000 0.242 30 G C 0.796 175.687 174.900 -0.016 0.000 1.247 30 G CA 0.148 45.231 45.100 -0.028 0.000 0.840 30 G HN 1.043 nan 8.290 nan 0.000 0.578 31 N N 0.181 118.905 118.700 0.041 0.000 2.461 31 N HA -0.102 4.630 4.740 -0.013 0.000 0.188 31 N C 1.258 176.822 175.510 0.090 0.000 1.134 31 N CA 0.953 54.062 53.050 0.098 0.000 0.878 31 N CB 0.248 38.796 38.487 0.102 0.000 0.972 31 N HN 0.676 nan 8.380 nan 0.000 0.456 32 E N 0.271 120.494 120.200 0.038 0.000 2.481 32 E HA 0.065 4.407 4.350 -0.013 0.000 0.198 32 E C -0.374 176.220 176.600 -0.009 0.000 1.027 32 E CA -0.258 56.162 56.400 0.033 0.000 0.900 32 E CB -0.055 29.655 29.700 0.017 0.000 0.993 32 E HN 0.033 nan 8.360 nan 0.000 0.482 33 V N 1.998 121.869 119.914 -0.071 0.000 2.530 33 V HA 0.162 4.274 4.120 -0.013 0.000 0.282 33 V C 0.109 176.001 176.094 -0.336 0.000 1.048 33 V CA -0.545 61.653 62.300 -0.171 0.000 0.997 33 V CB 1.549 33.256 31.823 -0.192 0.000 0.987 33 V HN 0.018 nan 8.190 nan 0.000 0.477 34 V N 8.055 127.770 119.914 -0.331 0.000 2.384 34 V HA 0.391 4.503 4.120 -0.013 0.000 0.287 34 V C -1.975 173.798 176.094 -0.536 0.000 1.020 34 V CA -1.676 60.316 62.300 -0.514 0.000 0.850 34 V CB 1.991 33.719 31.823 -0.159 0.000 0.987 34 V HN 0.774 nan 8.190 nan 0.000 0.436 35 P HA 0.247 nan 4.420 nan 0.000 0.271 35 P C -0.445 176.706 177.300 -0.249 0.000 1.218 35 P CA -0.079 62.696 63.100 -0.541 0.000 0.780 35 P CB 1.224 32.459 31.700 -0.774 0.000 0.901 36 L N 1.280 122.457 121.223 -0.076 0.000 3.255 36 L HA 0.112 4.444 4.340 -0.013 0.000 0.293 36 L C 1.527 178.500 176.870 0.172 0.000 1.302 36 L CA -0.089 54.777 54.840 0.043 0.000 0.977 36 L CB 0.173 42.272 42.059 0.067 0.000 1.390 36 L HN 0.396 nan 8.230 nan 0.000 0.588 37 S N -1.484 114.304 115.700 0.148 0.000 2.661 37 S HA 0.194 4.656 4.470 -0.013 0.000 0.162 37 S C 0.846 175.590 174.600 0.239 0.000 0.788 37 S CA -0.240 58.094 58.200 0.223 0.000 1.003 37 S CB -0.136 63.176 63.200 0.186 0.000 0.713 37 S HN -0.060 nan 8.310 nan 0.000 0.519 38 V N 2.914 122.953 119.914 0.208 0.000 2.877 38 V HA 0.135 4.246 4.120 -0.013 0.000 0.294 38 V C 1.056 177.307 176.094 0.261 0.000 1.280 38 V CA 0.476 62.916 62.300 0.233 0.000 1.372 38 V CB -0.487 31.452 31.823 0.194 0.000 0.867 38 V HN 0.804 nan 8.190 nan 0.000 0.513 39 A N 4.402 127.386 122.820 0.273 0.000 3.077 39 A HA 0.426 4.738 4.320 -0.013 0.000 0.255 39 A C 0.246 178.043 177.584 0.356 0.000 1.728 39 A CA -0.190 52.042 52.037 0.325 0.000 1.383 39 A CB -0.859 18.255 19.000 0.190 0.000 1.097 39 A HN 0.972 nan 8.150 nan 0.000 0.634 40 D N -0.287 120.313 120.400 0.334 0.000 2.547 40 D HA 0.516 5.147 4.640 -0.013 0.000 0.231 40 D C -0.306 176.119 176.300 0.209 0.000 1.099 40 D CA -0.751 53.418 54.000 0.283 0.000 0.901 40 D CB 0.595 41.515 40.800 0.200 0.000 1.478 40 D HN 0.173 nan 8.370 nan 0.000 0.471 41 M N 0.428 120.130 119.600 0.170 0.000 2.288 41 M HA 0.223 4.695 4.480 -0.013 0.000 0.334 41 M C 0.387 176.697 176.300 0.017 0.000 1.150 41 M CA -0.443 54.881 55.300 0.040 0.000 1.118 41 M CB 1.057 33.795 32.600 0.230 0.000 1.501 41 M HN 0.274 nan 8.290 nan 0.000 0.462 42 E N 2.131 122.206 120.200 -0.208 0.000 2.411 42 E HA 0.301 4.643 4.350 -0.013 0.000 0.204 42 E C -1.145 175.330 176.600 -0.208 0.000 1.059 42 E CA 0.071 56.382 56.400 -0.149 0.000 1.112 42 E CB -0.193 29.414 29.700 -0.156 0.000 1.168 42 E HN 0.433 nan 8.360 nan 0.000 0.445 43 F N 0.508 120.561 119.950 0.172 0.000 2.522 43 F HA 0.345 4.863 4.527 -0.014 0.000 0.324 43 F C 1.097 177.008 175.800 0.183 0.000 1.077 43 F CA -1.264 56.866 58.000 0.217 0.000 0.944 43 F CB 1.440 40.666 39.000 0.376 0.000 1.175 43 F HN -0.422 nan 8.300 nan 0.000 0.468 44 K N 2.018 122.621 120.400 0.338 0.000 2.355 44 K HA 0.107 4.419 4.320 -0.013 0.000 0.270 44 K C -0.126 176.569 176.600 0.159 0.000 1.003 44 K CA -0.126 56.265 56.287 0.172 0.000 0.957 44 K CB 0.386 32.943 32.500 0.096 0.000 0.939 44 K HN 0.605 nan 8.250 nan 0.000 0.482 45 N N 2.404 121.115 118.700 0.018 0.000 2.416 45 N HA 0.075 4.807 4.740 -0.013 0.000 0.246 45 N C -2.346 172.937 175.510 -0.378 0.000 1.260 45 N CA -0.892 52.059 53.050 -0.166 0.000 0.897 45 N CB -0.051 38.346 38.487 -0.150 0.000 1.110 45 N HN 0.197 nan 8.380 nan 0.000 0.439 46 P HA 0.012 nan 4.420 nan 0.000 0.263 46 P C -1.760 175.288 177.300 -0.420 0.000 1.175 46 P CA -0.593 61.889 63.100 -1.029 0.000 0.761 46 P CB 0.175 31.179 31.700 -1.159 0.000 0.794 47 P HA -0.188 nan 4.420 nan 0.000 0.215 47 P C 1.152 178.411 177.300 -0.067 0.000 1.157 47 P CA 1.500 64.564 63.100 -0.061 0.000 0.868 47 P CB 0.019 31.770 31.700 0.084 0.000 0.788 48 E N -0.698 119.463 120.200 -0.064 0.000 2.130 48 E HA -0.190 4.152 4.350 -0.013 0.000 0.196 48 E C 1.851 178.385 176.600 -0.110 0.000 0.998 48 E CA 0.868 57.236 56.400 -0.055 0.000 0.806 48 E CB -1.184 28.496 29.700 -0.033 0.000 0.738 48 E HN 0.120 nan 8.360 nan 0.000 0.459 49 L N 0.408 121.517 121.223 -0.190 0.000 1.994 49 L HA -0.166 4.165 4.340 -0.013 0.000 0.208 49 L C 1.865 178.655 176.870 -0.133 0.000 1.071 49 L CA 1.601 56.319 54.840 -0.202 0.000 0.745 49 L CB -0.423 41.468 42.059 -0.281 0.000 0.892 49 L HN 0.114 nan 8.230 nan 0.000 0.431 50 I N 0.002 120.500 120.570 -0.121 0.000 2.127 50 I HA -0.234 3.928 4.170 -0.013 0.000 0.241 50 I C 2.529 178.620 176.117 -0.043 0.000 1.075 50 I CA 1.256 62.511 61.300 -0.075 0.000 1.334 50 I CB -1.620 36.341 38.000 -0.066 0.000 1.040 50 I HN 0.330 nan 8.210 nan 0.000 0.405 51 E N 0.928 121.107 120.200 -0.035 0.000 2.110 51 E HA -0.140 4.202 4.350 -0.013 0.000 0.193 51 E C 2.333 178.930 176.600 -0.006 0.000 0.988 51 E CA 1.297 57.689 56.400 -0.013 0.000 0.804 51 E CB -0.921 28.777 29.700 -0.004 0.000 0.745 51 E HN 0.538 nan 8.360 nan 0.000 0.458 52 G N 1.295 110.081 108.800 -0.023 0.000 2.421 52 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.216 52 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.216 52 G C 1.741 176.652 174.900 0.018 0.000 1.171 52 G CA 0.723 45.814 45.100 -0.015 0.000 0.775 52 G HN 0.202 nan 8.290 nan 0.000 0.543 53 L N 0.195 121.415 121.223 -0.005 0.000 2.042 53 L HA -0.115 4.217 4.340 -0.013 0.000 0.210 53 L C 3.009 179.925 176.870 0.078 0.000 1.076 53 L CA 1.478 56.342 54.840 0.039 0.000 0.749 53 L CB -0.340 41.717 42.059 -0.004 0.000 0.893 53 L HN 0.211 nan 8.230 nan 0.000 0.432 54 K N 0.172 120.594 120.400 0.037 0.000 2.097 54 K HA -0.225 4.087 4.320 -0.013 0.000 0.206 54 K C 2.129 178.752 176.600 0.039 0.000 1.049 54 K CA 1.239 57.543 56.287 0.028 0.000 0.933 54 K CB -0.168 32.338 32.500 0.009 0.000 0.717 54 K HN 0.254 nan 8.250 nan 0.000 0.442 55 K N 0.668 121.101 120.400 0.054 0.000 2.057 55 K HA -0.184 4.128 4.320 -0.013 0.000 0.206 55 K C 2.063 178.717 176.600 0.091 0.000 1.050 55 K CA 1.147 57.469 56.287 0.058 0.000 0.935 55 K CB -0.170 32.365 32.500 0.059 0.000 0.715 55 K HN 0.136 nan 8.250 nan 0.000 0.439 56 Y N 1.222 121.514 120.300 -0.013 0.000 2.293 56 Y HA -0.123 4.462 4.550 0.058 0.000 0.291 56 Y C 1.737 177.631 175.900 -0.011 0.000 1.137 56 Y CA 1.057 59.151 58.100 -0.010 0.000 1.202 56 Y CB 0.132 38.587 38.460 -0.009 0.000 0.990 56 Y HN 0.017 nan 8.280 nan 0.000 0.537 57 L N -0.243 120.979 121.223 -0.002 0.000 2.201 57 L HA -0.210 4.121 4.340 -0.013 0.000 0.212 57 L C 1.509 178.315 176.870 -0.106 0.000 1.105 57 L CA 1.135 55.930 54.840 -0.075 0.000 0.775 57 L CB -0.359 41.694 42.059 -0.011 0.000 0.913 57 L HN 0.245 nan 8.230 nan 0.000 0.440 58 D N -0.445 119.910 120.400 -0.076 0.000 2.323 58 D HA -0.084 4.548 4.640 -0.013 0.000 0.209 58 D C 1.790 178.032 176.300 -0.096 0.000 0.973 58 D CA 0.726 54.685 54.000 -0.068 0.000 0.874 58 D CB 0.336 41.114 40.800 -0.036 0.000 0.930 58 D HN 0.489 nan 8.370 nan 0.000 0.521 59 E N 0.050 120.161 120.200 -0.149 0.000 2.162 59 E HA 0.014 4.355 4.350 -0.013 0.000 0.193 59 E C 1.179 177.635 176.600 -0.240 0.000 0.953 59 E CA 0.319 56.620 56.400 -0.166 0.000 0.849 59 E CB 0.286 29.904 29.700 -0.138 0.000 0.810 59 E HN -0.064 nan 8.360 nan 0.000 0.470 60 T N 0.326 114.625 114.554 -0.425 0.000 2.770 60 T HA 0.307 4.649 4.350 -0.013 0.000 0.281 60 T C -0.496 174.064 174.700 -0.233 0.000 0.981 60 T CA -0.503 61.348 62.100 -0.416 0.000 0.955 60 T CB 1.024 69.408 68.868 -0.808 0.000 1.060 60 T HN -0.207 nan 8.240 nan 0.000 0.531 61 V N 3.021 122.832 119.914 -0.172 0.000 2.444 61 V HA 0.364 4.475 4.120 -0.013 0.000 0.294 61 V C 0.222 176.261 176.094 -0.091 0.000 1.022 61 V CA -0.632 61.603 62.300 -0.110 0.000 0.850 61 V CB 1.620 33.396 31.823 -0.079 0.000 0.992 61 V HN 0.726 nan 8.190 nan 0.000 0.426 62 L N 5.334 126.507 121.223 -0.084 0.000 2.821 62 L HA 0.347 4.679 4.340 -0.013 0.000 0.239 62 L C 1.187 177.995 176.870 -0.103 0.000 1.391 62 L CA 0.165 54.965 54.840 -0.065 0.000 1.231 62 L CB -0.679 41.346 42.059 -0.057 0.000 1.598 62 L HN 0.790 nan 8.230 nan 0.000 0.428 63 G N -1.668 107.068 108.800 -0.107 0.000 2.702 63 G HA2 0.275 4.227 3.960 -0.013 0.000 0.254 63 G HA3 0.275 4.227 3.960 -0.013 0.000 0.254 63 G C -0.964 173.812 174.900 -0.207 0.000 1.380 63 G CA -0.618 44.364 45.100 -0.197 0.000 1.042 63 G HN 0.053 nan 8.290 nan 0.000 0.557 64 Y N 0.906 121.136 120.300 -0.117 0.000 2.770 64 Y HA 0.247 4.787 4.550 -0.016 0.000 0.342 64 Y C 1.072 176.945 175.900 -0.046 0.000 1.221 64 Y CA 0.402 58.380 58.100 -0.204 0.000 1.560 64 Y CB -0.188 38.010 38.460 -0.437 0.000 1.213 64 Y HN 0.136 nan 8.280 nan 0.000 0.525 65 T N 2.357 117.049 114.554 0.231 0.000 2.887 65 T HA 0.782 5.124 4.350 -0.013 0.000 0.288 65 T C 0.345 175.151 174.700 0.177 0.000 1.021 65 T CA -0.715 61.483 62.100 0.164 0.000 1.000 65 T CB 1.897 70.851 68.868 0.142 0.000 1.034 65 T HN 0.762 nan 8.240 nan 0.000 0.467 66 G N 1.535 110.254 108.800 -0.136 0.000 2.818 66 G HA2 0.782 4.734 3.960 -0.013 0.000 0.286 66 G HA3 0.782 4.734 3.960 -0.013 0.000 0.286 66 G C -2.984 171.353 174.900 -0.939 0.000 1.364 66 G CA -1.712 43.172 45.100 -0.360 0.000 0.938 66 G HN 0.534 nan 8.290 nan 0.000 0.490 67 P HA 0.208 nan 4.420 nan 0.000 0.276 67 P C 0.326 177.456 177.300 -0.283 0.000 1.230 67 P CA 0.109 62.723 63.100 -0.811 0.000 0.776 67 P CB 1.044 32.491 31.700 -0.422 0.000 0.888 68 T N -0.442 114.031 114.554 -0.136 0.000 2.847 68 T HA 0.191 4.533 4.350 -0.013 0.000 0.279 68 T C 1.253 176.011 174.700 0.096 0.000 0.984 68 T CA -0.542 61.558 62.100 -0.000 0.000 0.988 68 T CB 0.865 69.748 68.868 0.026 0.000 1.040 68 T HN 0.257 nan 8.240 nan 0.000 0.528 69 E N 0.242 120.482 120.200 0.067 0.000 2.106 69 E HA -0.111 4.231 4.350 -0.013 0.000 0.192 69 E C 1.946 178.592 176.600 0.077 0.000 0.984 69 E CA 1.149 57.590 56.400 0.070 0.000 0.806 69 E CB -0.287 29.438 29.700 0.041 0.000 0.750 69 E HN 0.860 nan 8.360 nan 0.000 0.458 70 E N 0.241 120.486 120.200 0.076 0.000 2.110 70 E HA -0.193 4.149 4.350 -0.013 0.000 0.193 70 E C 1.965 178.611 176.600 0.077 0.000 0.988 70 E CA 0.871 57.309 56.400 0.063 0.000 0.804 70 E CB -0.479 29.255 29.700 0.056 0.000 0.745 70 E HN 0.364 nan 8.360 nan 0.000 0.458 71 Y N 1.142 121.454 120.300 0.020 0.000 2.145 71 Y HA -0.183 4.331 4.550 -0.060 0.000 0.286 71 Y C 1.850 177.796 175.900 0.076 0.000 1.145 71 Y CA 2.287 60.414 58.100 0.045 0.000 1.148 71 Y CB -0.062 38.421 38.460 0.039 0.000 0.981 71 Y HN -0.048 nan 8.280 nan 0.000 0.507 72 K N 0.334 120.824 120.400 0.150 0.000 2.026 72 K HA -0.179 4.133 4.320 -0.013 0.000 0.208 72 K C 2.053 178.636 176.600 -0.028 0.000 1.048 72 K CA 1.951 58.283 56.287 0.075 0.000 0.929 72 K CB -0.208 32.375 32.500 0.139 0.000 0.713 72 K HN 0.295 nan 8.250 nan 0.000 0.439 73 K N 0.344 120.738 120.400 -0.010 0.000 2.074 73 K HA -0.142 4.170 4.320 -0.013 0.000 0.209 73 K C 2.223 178.807 176.600 -0.026 0.000 1.048 73 K CA 1.912 58.184 56.287 -0.024 0.000 0.926 73 K CB -0.308 32.188 32.500 -0.007 0.000 0.713 73 K HN 0.144 nan 8.250 nan 0.000 0.444 74 T N 1.008 115.540 114.554 -0.036 0.000 2.746 74 T HA -0.107 4.235 4.350 -0.013 0.000 0.267 74 T C 2.032 176.756 174.700 0.039 0.000 1.039 74 T CA 1.275 63.375 62.100 0.000 0.000 1.142 74 T CB -0.189 68.665 68.868 -0.024 0.000 0.866 74 T HN -0.033 nan 8.240 nan 0.000 0.444 75 V N 1.651 121.545 119.914 -0.033 0.000 2.427 75 V HA -0.151 3.961 4.120 -0.013 0.000 0.248 75 V C 2.477 178.604 176.094 0.055 0.000 1.051 75 V CA 1.633 63.975 62.300 0.070 0.000 1.048 75 V CB -0.545 31.282 31.823 0.007 0.000 0.666 75 V HN 0.467 nan 8.190 nan 0.000 0.456 76 K N 0.584 120.970 120.400 -0.024 0.000 2.057 76 K HA -0.232 4.080 4.320 -0.013 0.000 0.206 76 K C 2.276 178.851 176.600 -0.043 0.000 1.050 76 K CA 1.774 58.009 56.287 -0.086 0.000 0.935 76 K CB -0.147 32.273 32.500 -0.134 0.000 0.715 76 K HN 0.379 nan 8.250 nan 0.000 0.439 77 K N 0.151 120.551 120.400 -0.001 0.000 2.057 77 K HA -0.185 4.127 4.320 -0.013 0.000 0.206 77 K C 2.031 178.655 176.600 0.039 0.000 1.050 77 K CA 1.397 57.692 56.287 0.014 0.000 0.935 77 K CB -0.325 32.197 32.500 0.037 0.000 0.715 77 K HN 0.418 nan 8.250 nan 0.000 0.439 78 W N 0.982 122.190 121.300 -0.154 0.000 2.338 78 W HA -0.244 4.412 4.660 -0.006 0.000 0.304 78 W C 1.459 177.947 176.519 -0.053 0.000 1.212 78 W CA 1.037 58.244 57.345 -0.230 0.000 1.264 78 W CB -0.026 28.993 29.460 -0.734 0.000 1.142 78 W HN 0.148 nan 8.180 nan 0.000 0.512 79 M N 0.652 120.333 119.600 0.134 0.000 2.229 79 M HA -0.153 4.319 4.480 -0.013 0.000 0.264 79 M C 1.828 178.212 176.300 0.140 0.000 1.063 79 M CA 1.574 56.997 55.300 0.204 0.000 1.114 79 M CB -1.553 31.136 32.600 0.147 0.000 1.387 79 M HN -0.110 nan 8.290 nan 0.000 0.420 80 K N 1.022 121.435 120.400 0.022 0.000 1.995 80 K HA -0.079 4.233 4.320 -0.013 0.000 0.207 80 K C 1.478 178.045 176.600 -0.055 0.000 1.041 80 K CA 1.531 57.821 56.287 0.006 0.000 0.942 80 K CB -0.386 32.096 32.500 -0.029 0.000 0.731 80 K HN 0.096 nan 8.250 nan 0.000 0.439 81 D N 0.145 120.475 120.400 -0.117 0.000 2.123 81 D HA -0.151 4.481 4.640 -0.013 0.000 0.196 81 D C 1.841 177.950 176.300 -0.320 0.000 0.992 81 D CA 1.065 54.954 54.000 -0.185 0.000 0.833 81 D CB 0.042 40.736 40.800 -0.177 0.000 0.954 81 D HN 0.129 nan 8.370 nan 0.000 0.455 82 R N -0.603 119.594 120.500 -0.506 0.000 2.254 82 R HA 0.069 4.401 4.340 -0.013 0.000 0.195 82 R C 0.569 176.387 176.300 -0.805 0.000 0.957 82 R CA 0.518 56.156 56.100 -0.769 0.000 1.024 82 R CB 0.134 29.622 30.300 -1.354 0.000 0.952 82 R HN 0.370 nan 8.270 nan 0.000 0.484 83 H N -1.062 117.849 119.070 -0.265 0.000 3.182 83 H HA 0.173 4.719 4.556 -0.016 0.000 0.254 83 H C -0.409 174.932 175.328 0.021 0.000 1.197 83 H CA -0.368 55.604 56.048 -0.127 0.000 1.061 83 H CB 0.715 30.399 29.762 -0.130 0.000 1.722 83 H HN -0.170 nan 8.280 nan 0.000 0.662 84 Q N -1.017 118.834 119.800 0.085 0.000 2.437 84 Q HA -0.225 4.107 4.340 -0.013 0.000 0.274 84 Q C -0.937 175.204 176.000 0.235 0.000 1.165 84 Q CA 0.756 56.621 55.803 0.103 0.000 0.925 84 Q CB -1.522 27.252 28.738 0.059 0.000 1.327 84 Q HN 0.592 nan 8.270 nan 0.000 0.505 85 W N 1.456 122.787 121.300 0.052 0.000 2.329 85 W HA 0.410 5.063 4.660 -0.011 0.000 0.312 85 W C -0.828 175.710 176.519 0.031 0.000 1.054 85 W CA -1.456 55.937 57.345 0.080 0.000 1.245 85 W CB 0.902 30.442 29.460 0.134 0.000 1.255 85 W HN -0.024 nan 8.180 nan 0.000 0.436 86 D N 7.581 128.039 120.400 0.097 0.000 2.339 86 D HA 0.225 4.857 4.640 -0.013 0.000 0.241 86 D C 0.026 176.012 176.300 -0.522 0.000 1.183 86 D CA 0.190 54.091 54.000 -0.165 0.000 0.859 86 D CB 0.862 41.628 40.800 -0.056 0.000 1.067 86 D HN 0.515 nan 8.370 nan 0.000 0.484 87 I N -1.419 118.715 120.570 -0.726 0.000 2.828 87 I HA 0.393 4.555 4.170 -0.013 0.000 0.302 87 I C -0.718 174.757 176.117 -1.070 0.000 1.101 87 I CA -1.003 59.575 61.300 -1.203 0.000 1.031 87 I CB 2.315 39.704 38.000 -1.019 0.000 1.231 87 I HN -0.121 nan 8.210 nan 0.000 0.427 88 Q N 2.504 121.323 119.800 -1.636 0.000 2.214 88 Q HA 0.261 4.593 4.340 -0.013 0.000 0.251 88 Q C 1.063 176.742 176.000 -0.535 0.000 0.936 88 Q CA 0.064 55.292 55.803 -0.959 0.000 0.894 88 Q CB 1.883 30.052 28.738 -0.948 0.000 1.252 88 Q HN 0.936 nan 8.270 nan 0.000 0.448 89 T N -2.043 112.363 114.554 -0.247 0.000 2.833 89 T HA -0.177 4.165 4.350 -0.013 0.000 0.269 89 T C 0.800 175.519 174.700 0.031 0.000 1.054 89 T CA 1.622 63.674 62.100 -0.079 0.000 1.135 89 T CB -0.113 68.738 68.868 -0.030 0.000 0.869 89 T HN 0.606 nan 8.240 nan 0.000 0.466 90 D N -0.856 119.584 120.400 0.066 0.000 2.349 90 D HA -0.031 4.601 4.640 -0.013 0.000 0.224 90 D C 0.983 177.458 176.300 0.292 0.000 1.029 90 D CA -0.187 53.910 54.000 0.163 0.000 0.879 90 D CB -0.714 40.175 40.800 0.149 0.000 0.906 90 D HN 0.479 nan 8.370 nan 0.000 0.528 91 W N 0.955 122.247 121.300 -0.014 0.000 2.770 91 W HA 0.314 4.968 4.660 -0.010 0.000 0.256 91 W C 0.460 176.967 176.519 -0.020 0.000 1.291 91 W CA -0.827 56.498 57.345 -0.034 0.000 1.396 91 W CB -0.367 29.041 29.460 -0.087 0.000 1.114 91 W HN -0.069 nan 8.180 nan 0.000 0.637 92 I N 2.496 123.206 120.570 0.234 0.000 2.436 92 I HA 0.027 4.189 4.170 -0.013 0.000 0.289 92 I C -0.131 176.094 176.117 0.180 0.000 1.083 92 I CA 0.016 61.428 61.300 0.186 0.000 1.372 92 I CB 0.147 38.263 38.000 0.194 0.000 1.408 92 I HN -0.405 nan 8.210 nan 0.000 0.516 93 I N 6.195 126.861 120.570 0.160 0.000 2.436 93 I HA 0.318 4.480 4.170 -0.013 0.000 0.289 93 I C -0.237 176.007 176.117 0.211 0.000 1.010 93 I CA -0.719 60.696 61.300 0.192 0.000 1.098 93 I CB 1.500 39.632 38.000 0.220 0.000 1.266 93 I HN 0.557 nan 8.210 nan 0.000 0.434 94 N N 3.446 122.266 118.700 0.201 0.000 2.487 94 N HA 0.724 5.456 4.740 -0.013 0.000 0.292 94 N C -0.305 175.284 175.510 0.132 0.000 1.108 94 N CA -0.412 52.733 53.050 0.158 0.000 0.956 94 N CB 1.799 40.361 38.487 0.124 0.000 1.176 94 N HN 0.699 nan 8.380 nan 0.000 0.484 95 T N -3.038 111.575 114.554 0.098 0.000 2.868 95 T HA 0.612 4.954 4.350 -0.013 0.000 0.306 95 T C 0.660 175.358 174.700 -0.003 0.000 1.224 95 T CA -0.797 61.343 62.100 0.067 0.000 1.012 95 T CB 1.373 70.344 68.868 0.172 0.000 1.221 95 T HN 0.344 nan 8.240 nan 0.000 0.499 96 A N 1.182 123.981 122.820 -0.035 0.000 1.877 96 A HA 0.530 4.842 4.320 -0.013 0.000 0.216 96 A C 1.292 178.860 177.584 -0.027 0.000 1.186 96 A CA 1.387 53.391 52.037 -0.056 0.000 0.620 96 A CB -1.071 17.895 19.000 -0.058 0.000 0.822 96 A HN 1.516 nan 8.150 nan 0.000 0.443 97 G N -3.184 105.618 108.800 0.004 0.000 2.694 97 G HA2 0.446 4.398 3.960 -0.013 0.000 0.290 97 G HA3 0.446 4.398 3.960 -0.013 0.000 0.290 97 G C 0.289 175.215 174.900 0.043 0.000 1.386 97 G CA 0.240 45.349 45.100 0.016 0.000 0.872 97 G HN 0.109 nan 8.290 nan 0.000 0.475 98 V N 0.161 120.088 119.914 0.023 0.000 2.488 98 V HA -0.072 4.040 4.120 -0.013 0.000 0.246 98 V C 2.837 178.878 176.094 -0.087 0.000 1.046 98 V CA 1.270 63.560 62.300 -0.016 0.000 1.053 98 V CB -0.134 31.664 31.823 -0.042 0.000 0.679 98 V HN 0.466 nan 8.190 nan 0.000 0.458 99 V N 0.468 120.401 119.914 0.031 0.000 2.295 99 V HA -0.128 3.984 4.120 -0.013 0.000 0.246 99 V C 0.046 176.273 176.094 0.222 0.000 1.049 99 V CA 2.406 64.792 62.300 0.142 0.000 1.024 99 V CB -1.579 30.384 31.823 0.233 0.000 0.648 99 V HN 0.507 nan 8.190 nan 0.000 0.447 100 P HA -0.123 nan 4.420 nan 0.000 0.217 100 P C 1.669 179.042 177.300 0.122 0.000 1.150 100 P CA 1.861 65.012 63.100 0.085 0.000 0.832 100 P CB -0.131 31.567 31.700 -0.004 0.000 0.787 101 A N -0.618 122.273 122.820 0.120 0.000 1.902 101 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 101 A C 2.313 179.992 177.584 0.158 0.000 1.181 101 A CA 1.754 53.962 52.037 0.284 0.000 0.623 101 A CB -1.704 17.556 19.000 0.434 0.000 0.818 101 A HN 0.036 nan 8.150 nan 0.000 0.443 102 V N -1.503 118.261 119.914 -0.250 0.000 2.427 102 V HA -0.205 3.906 4.120 -0.013 0.000 0.248 102 V C 2.251 178.204 176.094 -0.234 0.000 1.051 102 V CA 1.836 63.860 62.300 -0.460 0.000 1.048 102 V CB -0.908 30.561 31.823 -0.589 0.000 0.666 102 V HN 0.562 nan 8.190 nan 0.000 0.456 103 F N 0.717 120.581 119.950 -0.143 0.000 2.234 103 F HA -0.137 4.381 4.527 -0.015 0.000 0.299 103 F C 2.282 178.024 175.800 -0.096 0.000 1.087 103 F CA 1.898 59.843 58.000 -0.091 0.000 1.340 103 F CB -0.467 38.496 39.000 -0.062 0.000 1.031 103 F HN 0.221 nan 8.300 nan 0.000 0.500 104 N N 0.135 118.886 118.700 0.084 0.000 2.270 104 N HA -0.092 4.639 4.740 -0.013 0.000 0.181 104 N C 1.814 177.310 175.510 -0.023 0.000 1.016 104 N CA 1.081 54.113 53.050 -0.030 0.000 0.870 104 N CB -0.189 38.194 38.487 -0.174 0.000 0.979 104 N HN 0.157 nan 8.380 nan 0.000 0.431 105 A N -0.097 122.710 122.820 -0.022 0.000 1.877 105 A HA -0.063 4.248 4.320 -0.013 0.000 0.216 105 A C 2.346 179.754 177.584 -0.294 0.000 1.186 105 A CA 1.484 53.392 52.037 -0.215 0.000 0.620 105 A CB -0.934 17.484 19.000 -0.969 0.000 0.822 105 A HN 0.149 nan 8.150 nan 0.000 0.443 106 V N 0.268 119.982 119.914 -0.334 0.000 2.255 106 V HA -0.298 3.814 4.120 -0.013 0.000 0.247 106 V C 2.694 178.843 176.094 0.092 0.000 1.051 106 V CA 2.466 64.782 62.300 0.028 0.000 1.018 106 V CB -0.838 30.991 31.823 0.011 0.000 0.641 106 V HN 0.728 nan 8.190 nan 0.000 0.445 107 R N 0.082 120.594 120.500 0.019 0.000 2.091 107 R HA -0.253 4.079 4.340 -0.013 0.000 0.238 107 R C 2.242 178.508 176.300 -0.058 0.000 1.136 107 R CA 2.270 58.370 56.100 0.000 0.000 0.959 107 R CB -0.192 30.101 30.300 -0.012 0.000 0.856 107 R HN 0.567 nan 8.270 nan 0.000 0.437 108 E N -0.405 119.709 120.200 -0.144 0.000 2.102 108 E HA -0.054 4.288 4.350 -0.013 0.000 0.190 108 E C 0.931 177.261 176.600 -0.450 0.000 0.971 108 E CA 1.122 57.292 56.400 -0.383 0.000 0.821 108 E CB -0.017 29.278 29.700 -0.676 0.000 0.777 108 E HN 0.432 nan 8.360 nan 0.000 0.460 109 F N 0.419 120.445 119.950 0.127 0.000 2.693 109 F HA 0.284 4.802 4.527 -0.015 0.000 0.303 109 F C 0.553 176.478 175.800 0.208 0.000 1.097 109 F CA 0.312 58.435 58.000 0.204 0.000 1.330 109 F CB 0.383 39.595 39.000 0.353 0.000 1.067 109 F HN -0.077 nan 8.300 nan 0.000 0.565 110 T N -1.746 112.970 114.554 0.271 0.000 2.778 110 T HA 0.680 5.022 4.350 -0.013 0.000 0.293 110 T C -0.981 173.784 174.700 0.108 0.000 1.144 110 T CA -1.026 61.192 62.100 0.197 0.000 1.010 110 T CB 2.933 71.941 68.868 0.234 0.000 1.325 110 T HN 0.132 nan 8.240 nan 0.000 0.515 111 K N -0.963 119.486 120.400 0.081 0.000 2.512 111 K HA 0.692 5.004 4.320 -0.013 0.000 0.263 111 K C -3.394 173.236 176.600 0.049 0.000 0.966 111 K CA -2.432 53.887 56.287 0.053 0.000 0.851 111 K CB 1.198 33.720 32.500 0.037 0.000 1.395 111 K HN 0.248 nan 8.250 nan 0.000 0.440 112 P HA -0.097 nan 4.420 nan 0.000 0.259 112 P C 0.583 177.904 177.300 0.034 0.000 1.163 112 P CA 2.055 65.178 63.100 0.039 0.000 0.760 112 P CB 0.358 32.077 31.700 0.032 0.000 0.762 113 G N 2.444 111.265 108.800 0.035 0.000 2.308 113 G HA2 -0.195 3.757 3.960 -0.013 0.000 0.221 113 G HA3 -0.195 3.757 3.960 -0.013 0.000 0.221 113 G C 0.102 175.018 174.900 0.027 0.000 1.032 113 G CA -0.250 44.868 45.100 0.029 0.000 0.623 113 G HN 0.499 nan 8.290 nan 0.000 0.506 114 D N 1.498 121.918 120.400 0.033 0.000 2.378 114 D HA 0.481 5.113 4.640 -0.013 0.000 0.238 114 D C 0.906 177.218 176.300 0.020 0.000 1.180 114 D CA 1.237 55.254 54.000 0.028 0.000 0.895 114 D CB 0.781 41.608 40.800 0.046 0.000 1.192 114 D HN 0.620 nan 8.370 nan 0.000 0.438 115 G N -0.791 108.009 108.800 -0.001 0.000 2.400 115 G HA2 0.539 4.491 3.960 -0.013 0.000 0.333 115 G HA3 0.539 4.491 3.960 -0.013 0.000 0.333 115 G C -1.021 173.848 174.900 -0.052 0.000 1.143 115 G CA -0.469 44.620 45.100 -0.019 0.000 0.914 115 G HN 0.293 nan 8.290 nan 0.000 0.480 116 V N 2.845 122.723 119.914 -0.060 0.000 2.483 116 V HA 0.328 4.440 4.120 -0.013 0.000 0.297 116 V C -0.048 175.973 176.094 -0.122 0.000 1.027 116 V CA -0.585 61.642 62.300 -0.121 0.000 0.855 116 V CB 1.503 33.295 31.823 -0.050 0.000 0.995 116 V HN 0.651 nan 8.190 nan 0.000 0.424 117 I N 6.536 127.012 120.570 -0.157 0.000 2.416 117 I HA 0.436 4.598 4.170 -0.013 0.000 0.288 117 I C -0.092 175.974 176.117 -0.086 0.000 1.051 117 I CA 0.008 61.240 61.300 -0.113 0.000 1.375 117 I CB 0.696 38.629 38.000 -0.112 0.000 1.407 117 I HN 0.590 nan 8.210 nan 0.000 0.516 118 I N 4.436 124.970 120.570 -0.060 0.000 2.582 118 I HA 0.531 4.693 4.170 -0.013 0.000 0.292 118 I C -0.761 175.379 176.117 0.038 0.000 1.066 118 I CA -0.839 60.466 61.300 0.008 0.000 1.053 118 I CB 2.120 40.087 38.000 -0.055 0.000 1.241 118 I HN 0.347 nan 8.210 nan 0.000 0.421 119 I N 5.381 126.042 120.570 0.152 0.000 2.308 119 I HA 0.204 4.366 4.170 -0.013 0.000 0.293 119 I C 0.666 176.898 176.117 0.191 0.000 1.078 119 I CA -0.058 61.329 61.300 0.144 0.000 1.292 119 I CB 1.061 39.163 38.000 0.170 0.000 1.423 119 I HN 0.749 nan 8.210 nan 0.000 0.493 120 T N 4.848 119.471 114.554 0.115 0.000 2.934 120 T HA 0.509 4.850 4.350 -0.013 0.000 0.283 120 T C -2.498 172.273 174.700 0.119 0.000 1.005 120 T CA -2.170 60.032 62.100 0.170 0.000 1.041 120 T CB 1.613 70.611 68.868 0.217 0.000 1.042 120 T HN 0.250 nan 8.240 nan 0.000 0.505 121 P HA 0.435 nan 4.420 nan 0.000 0.275 121 P C -0.754 176.643 177.300 0.161 0.000 1.228 121 P CA -0.350 62.845 63.100 0.159 0.000 0.786 121 P CB 1.351 33.077 31.700 0.043 0.000 0.927 122 V N 3.202 123.288 119.914 0.287 0.000 3.279 122 V HA 0.228 4.339 4.120 -0.013 0.000 0.296 122 V C -1.376 174.894 176.094 0.293 0.000 1.470 122 V CA -1.067 61.300 62.300 0.111 0.000 1.065 122 V CB 1.617 33.416 31.823 -0.041 0.000 1.124 122 V HN 0.455 nan 8.190 nan 0.000 0.461 123 Y N 3.407 123.591 120.300 -0.194 0.000 2.887 123 Y HA -0.034 4.509 4.550 -0.013 0.000 0.350 123 Y C 0.975 176.774 175.900 -0.167 0.000 1.294 123 Y CA 0.773 58.754 58.100 -0.198 0.000 1.622 123 Y CB -0.151 37.912 38.460 -0.662 0.000 1.201 123 Y HN 0.715 nan 8.280 nan 0.000 0.546 124 Y N 5.011 125.083 120.300 -0.380 0.000 2.241 124 Y HA -0.094 4.448 4.550 -0.013 0.000 0.286 124 Y C -1.113 174.653 175.900 -0.225 0.000 1.166 124 Y CA 0.773 58.654 58.100 -0.365 0.000 1.203 124 Y CB -2.007 36.123 38.460 -0.550 0.000 0.977 124 Y HN 0.430 nan 8.280 nan 0.000 0.529 125 P HA -0.135 nan 4.420 nan 0.000 0.220 125 P C 1.251 178.579 177.300 0.047 0.000 1.148 125 P CA 1.502 64.397 63.100 -0.341 0.000 0.803 125 P CB -0.324 31.024 31.700 -0.587 0.000 0.782 126 F N -1.966 117.898 119.950 -0.143 0.000 2.095 126 F HA -0.238 4.280 4.527 -0.015 0.000 0.298 126 F C 1.951 177.718 175.800 -0.055 0.000 1.104 126 F CA 0.585 58.531 58.000 -0.089 0.000 1.232 126 F CB -0.767 38.199 39.000 -0.057 0.000 0.987 126 F HN -0.108 nan 8.300 nan 0.000 0.475 127 F N -0.093 119.926 119.950 0.116 0.000 2.134 127 F HA -0.244 4.275 4.527 -0.014 0.000 0.299 127 F C 2.411 178.223 175.800 0.019 0.000 1.097 127 F CA 1.234 59.274 58.000 0.067 0.000 1.264 127 F CB -1.034 38.008 39.000 0.070 0.000 1.001 127 F HN -0.080 nan 8.300 nan 0.000 0.479 128 M N -0.183 119.555 119.600 0.230 0.000 2.086 128 M HA -0.171 4.300 4.480 -0.013 0.000 0.261 128 M C 2.572 178.858 176.300 -0.024 0.000 1.067 128 M CA 1.715 57.120 55.300 0.174 0.000 1.116 128 M CB -0.771 32.006 32.600 0.295 0.000 1.348 128 M HN 0.170 nan 8.290 nan 0.000 0.407 129 A N 0.650 123.146 122.820 -0.540 0.000 1.958 129 A HA -0.184 4.128 4.320 -0.013 0.000 0.221 129 A C 2.009 179.366 177.584 -0.380 0.000 1.178 129 A CA 1.755 53.063 52.037 -1.214 0.000 0.642 129 A CB -0.921 17.391 19.000 -1.147 0.000 0.816 129 A HN 0.489 nan 8.150 nan 0.000 0.453 130 I N -0.423 120.055 120.570 -0.154 0.000 2.315 130 I HA -0.180 3.982 4.170 -0.013 0.000 0.233 130 I C 2.500 178.639 176.117 0.037 0.000 1.067 130 I CA 1.460 62.746 61.300 -0.023 0.000 1.376 130 I CB -0.440 37.556 38.000 -0.007 0.000 1.143 130 I HN 0.430 nan 8.210 nan 0.000 0.421 131 K N 0.981 121.423 120.400 0.070 0.000 2.152 131 K HA -0.161 4.151 4.320 -0.013 0.000 0.206 131 K C 1.458 178.116 176.600 0.098 0.000 1.048 131 K CA 1.930 58.272 56.287 0.091 0.000 0.933 131 K CB -0.407 32.164 32.500 0.118 0.000 0.721 131 K HN 0.195 nan 8.250 nan 0.000 0.447 132 N N 1.022 119.796 118.700 0.124 0.000 2.512 132 N HA -0.061 4.671 4.740 -0.013 0.000 0.183 132 N C 0.347 175.935 175.510 0.129 0.000 1.073 132 N CA 0.794 53.931 53.050 0.144 0.000 0.911 132 N CB 0.320 38.942 38.487 0.225 0.000 0.964 132 N HN 0.473 nan 8.380 nan 0.000 0.447 133 Q N -0.031 119.836 119.800 0.112 0.000 2.165 133 Q HA 0.164 4.496 4.340 -0.013 0.000 0.245 133 Q C -0.644 175.398 176.000 0.070 0.000 0.841 133 Q CA -0.144 55.716 55.803 0.095 0.000 1.078 133 Q CB 0.797 29.597 28.738 0.103 0.000 1.169 133 Q HN -0.028 nan 8.270 nan 0.000 0.475 134 E N -0.015 120.224 120.200 0.066 0.000 2.971 134 E HA -0.195 4.147 4.350 -0.013 0.000 0.278 134 E C -0.613 176.017 176.600 0.051 0.000 1.009 134 E CA 0.693 57.126 56.400 0.054 0.000 0.862 134 E CB -0.631 29.097 29.700 0.046 0.000 1.436 134 E HN 0.218 nan 8.360 nan 0.000 0.434 135 R N 0.053 120.586 120.500 0.056 0.000 2.607 135 R HA 0.581 4.913 4.340 -0.013 0.000 0.261 135 R C -0.266 176.061 176.300 0.044 0.000 1.051 135 R CA -0.542 55.589 56.100 0.052 0.000 1.110 135 R CB 0.610 30.948 30.300 0.063 0.000 1.158 135 R HN -0.204 nan 8.270 nan 0.000 0.543 136 K N 0.701 121.121 120.400 0.034 0.000 2.185 136 K HA 0.428 4.740 4.320 -0.013 0.000 0.269 136 K C -0.486 176.121 176.600 0.013 0.000 0.987 136 K CA -0.149 56.155 56.287 0.027 0.000 0.865 136 K CB 1.010 33.522 32.500 0.020 0.000 1.090 136 K HN 0.429 nan 8.250 nan 0.000 0.450 137 I N 4.634 125.215 120.570 0.018 0.000 2.337 137 I HA 0.173 4.334 4.170 -0.013 0.000 0.291 137 I C -0.225 175.881 176.117 -0.018 0.000 1.046 137 I CA -0.444 60.849 61.300 -0.013 0.000 1.324 137 I CB 0.456 38.462 38.000 0.009 0.000 1.409 137 I HN 0.257 nan 8.210 nan 0.000 0.494 138 I N 6.801 127.344 120.570 -0.045 0.000 2.347 138 I HA 0.261 4.423 4.170 -0.013 0.000 0.283 138 I C 0.285 176.373 176.117 -0.048 0.000 1.058 138 I CA -0.528 60.751 61.300 -0.036 0.000 1.202 138 I CB 0.248 38.222 38.000 -0.044 0.000 1.386 138 I HN 0.579 nan 8.210 nan 0.000 0.475 139 E N 4.198 124.383 120.200 -0.026 0.000 2.259 139 E HA 0.159 4.501 4.350 -0.013 0.000 0.281 139 E C -0.423 176.177 176.600 -0.001 0.000 1.037 139 E CA -0.204 56.186 56.400 -0.017 0.000 0.854 139 E CB 1.667 31.384 29.700 0.028 0.000 1.051 139 E HN 0.532 nan 8.360 nan 0.000 0.409 140 C N 4.790 124.088 119.300 -0.004 0.000 2.717 140 C HA 0.177 4.629 4.460 -0.013 0.000 0.306 140 C C 0.194 175.186 174.990 0.003 0.000 1.225 140 C CA -0.637 58.376 59.018 -0.009 0.000 1.658 140 C CB -1.481 26.242 27.740 -0.029 0.000 1.714 140 C HN 0.762 nan 8.230 nan 0.000 0.463 141 E N 2.268 122.483 120.200 0.025 0.000 2.653 141 E HA 0.045 4.387 4.350 -0.013 0.000 0.264 141 E C -0.262 176.351 176.600 0.022 0.000 0.949 141 E CA 0.625 57.052 56.400 0.045 0.000 0.953 141 E CB 0.410 30.147 29.700 0.061 0.000 0.925 141 E HN 0.720 nan 8.360 nan 0.000 0.475 142 L N 4.311 125.561 121.223 0.045 0.000 2.452 142 L HA 0.147 4.478 4.340 -0.013 0.000 0.267 142 L C 0.078 176.962 176.870 0.024 0.000 1.188 142 L CA -0.311 54.555 54.840 0.043 0.000 0.821 142 L CB 0.339 42.480 42.059 0.137 0.000 1.102 142 L HN 0.486 nan 8.230 nan 0.000 0.470 143 L N 2.943 124.146 121.223 -0.033 0.000 2.276 143 L HA 0.352 4.684 4.340 -0.013 0.000 0.286 143 L C 0.098 176.844 176.870 -0.208 0.000 1.061 143 L CA -0.220 54.577 54.840 -0.073 0.000 0.807 143 L CB 1.013 43.045 42.059 -0.045 0.000 1.177 143 L HN 0.555 nan 8.230 nan 0.000 0.429 144 E N 5.545 125.583 120.200 -0.270 0.000 2.145 144 E HA 0.267 4.609 4.350 -0.013 0.000 0.270 144 E C -1.382 175.079 176.600 -0.232 0.000 0.906 144 E CA -0.563 55.528 56.400 -0.514 0.000 0.761 144 E CB 1.862 31.212 29.700 -0.584 0.000 1.116 144 E HN 0.467 nan 8.360 nan 0.000 0.408 145 K N 4.680 124.972 120.400 -0.179 0.000 2.545 145 K HA 0.193 4.505 4.320 -0.013 0.000 0.252 145 K C -0.862 175.744 176.600 0.009 0.000 0.948 145 K CA -0.319 55.944 56.287 -0.040 0.000 0.827 145 K CB 0.650 33.161 32.500 0.018 0.000 1.128 145 K HN 0.382 nan 8.250 nan 0.000 0.429 146 D N 3.276 123.682 120.400 0.010 0.000 3.018 146 D HA -0.216 4.416 4.640 -0.013 0.000 0.224 146 D C 0.677 177.019 176.300 0.070 0.000 1.185 146 D CA 2.034 56.053 54.000 0.032 0.000 0.858 146 D CB -1.033 39.786 40.800 0.032 0.000 1.112 146 D HN 1.114 nan 8.370 nan 0.000 0.415 147 G N -1.077 107.761 108.800 0.065 0.000 2.176 147 G HA2 -0.336 3.615 3.960 -0.013 0.000 0.232 147 G HA3 -0.336 3.615 3.960 -0.013 0.000 0.232 147 G C -0.144 174.867 174.900 0.186 0.000 0.986 147 G CA 0.132 45.329 45.100 0.162 0.000 0.643 147 G HN 0.456 nan 8.290 nan 0.000 0.522 148 Y N 1.107 121.368 120.300 -0.065 0.000 2.328 148 Y HA 0.677 5.219 4.550 -0.014 0.000 0.337 148 Y C -0.280 175.520 175.900 -0.167 0.000 1.008 148 Y CA -1.751 56.331 58.100 -0.029 0.000 1.129 148 Y CB 0.634 39.086 38.460 -0.014 0.000 1.185 148 Y HN 0.138 nan 8.280 nan 0.000 0.476 149 Y N 3.454 123.362 120.300 -0.653 0.000 2.320 149 Y HA 0.505 5.048 4.550 -0.013 0.000 0.334 149 Y C 0.522 176.136 175.900 -0.476 0.000 1.055 149 Y CA -0.449 57.369 58.100 -0.470 0.000 1.143 149 Y CB 1.540 39.728 38.460 -0.454 0.000 1.193 149 Y HN 0.630 nan 8.280 nan 0.000 0.477 150 T N 0.327 114.831 114.554 -0.083 0.000 2.883 150 T HA 0.691 5.033 4.350 -0.013 0.000 0.296 150 T C -0.701 173.975 174.700 -0.040 0.000 1.117 150 T CA -0.952 61.162 62.100 0.024 0.000 1.006 150 T CB 1.290 70.206 68.868 0.079 0.000 1.191 150 T HN 0.411 nan 8.240 nan 0.000 0.508 151 I N 1.652 122.092 120.570 -0.217 0.000 2.428 151 I HA 0.232 4.394 4.170 -0.013 0.000 0.289 151 I C 0.157 175.935 176.117 -0.564 0.000 1.019 151 I CA -0.455 60.530 61.300 -0.524 0.000 1.351 151 I CB 0.920 38.314 38.000 -1.010 0.000 1.412 151 I HN 0.718 nan 8.210 nan 0.000 0.513 152 D N 6.311 126.514 120.400 -0.328 0.000 2.551 152 D HA 0.073 4.705 4.640 -0.013 0.000 0.223 152 D C 0.976 177.184 176.300 -0.153 0.000 1.144 152 D CA 0.006 53.909 54.000 -0.163 0.000 1.025 152 D CB -0.029 40.727 40.800 -0.074 0.000 1.085 152 D HN 0.335 nan 8.370 nan 0.000 0.506 153 F N 0.878 120.821 119.950 -0.012 0.000 2.154 153 F HA -0.252 4.266 4.527 -0.014 0.000 0.301 153 F C 2.552 178.338 175.800 -0.023 0.000 1.087 153 F CA 1.174 59.158 58.000 -0.027 0.000 1.274 153 F CB -0.162 38.823 39.000 -0.024 0.000 1.009 153 F HN 0.352 nan 8.300 nan 0.000 0.485 154 Q N 0.996 120.892 119.800 0.160 0.000 2.061 154 Q HA -0.286 4.046 4.340 -0.013 0.000 0.204 154 Q C 2.301 178.329 176.000 0.047 0.000 0.984 154 Q CA 2.054 57.909 55.803 0.087 0.000 0.846 154 Q CB -0.195 28.582 28.738 0.065 0.000 0.902 154 Q HN 0.391 nan 8.270 nan 0.000 0.421 155 K N -0.293 120.122 120.400 0.026 0.000 2.097 155 K HA -0.168 4.144 4.320 -0.013 0.000 0.205 155 K C 2.091 178.689 176.600 -0.002 0.000 1.050 155 K CA 0.943 57.233 56.287 0.006 0.000 0.938 155 K CB -0.145 32.352 32.500 -0.005 0.000 0.718 155 K HN 0.219 nan 8.250 nan 0.000 0.442 156 L N 2.162 123.382 121.223 -0.005 0.000 1.970 156 L HA -0.205 4.127 4.340 -0.013 0.000 0.212 156 L C 2.271 179.140 176.870 -0.002 0.000 1.071 156 L CA 2.191 57.023 54.840 -0.014 0.000 0.751 156 L CB -0.833 41.218 42.059 -0.013 0.000 0.889 156 L HN 0.334 nan 8.230 nan 0.000 0.432 157 E N -0.505 119.711 120.200 0.026 0.000 2.097 157 E HA -0.326 4.016 4.350 -0.013 0.000 0.196 157 E C 2.312 178.909 176.600 -0.006 0.000 1.000 157 E CA 1.840 58.246 56.400 0.009 0.000 0.804 157 E CB -0.268 29.444 29.700 0.020 0.000 0.740 157 E HN 0.504 nan 8.360 nan 0.000 0.454 158 K N 0.427 120.828 120.400 0.001 0.000 2.020 158 K HA -0.201 4.110 4.320 -0.013 0.000 0.212 158 K C 2.230 178.821 176.600 -0.015 0.000 1.050 158 K CA 1.831 58.115 56.287 -0.005 0.000 0.929 158 K CB -0.268 32.232 32.500 0.001 0.000 0.714 158 K HN 0.233 nan 8.250 nan 0.000 0.443 159 L N 1.354 122.566 121.223 -0.019 0.000 2.079 159 L HA -0.157 4.175 4.340 -0.013 0.000 0.210 159 L C 2.493 179.338 176.870 -0.042 0.000 1.081 159 L CA 1.549 56.371 54.840 -0.030 0.000 0.752 159 L CB -0.625 41.413 42.059 -0.035 0.000 0.896 159 L HN 0.366 nan 8.230 nan 0.000 0.433 160 S N -1.180 114.491 115.700 -0.047 0.000 2.595 160 S HA -0.095 4.367 4.470 -0.013 0.000 0.235 160 S C 1.727 176.296 174.600 -0.051 0.000 0.974 160 S CA 0.547 58.711 58.200 -0.061 0.000 0.942 160 S CB -0.078 63.083 63.200 -0.066 0.000 0.766 160 S HN 0.223 nan 8.310 nan 0.000 0.536 161 K N 1.529 121.907 120.400 -0.037 0.000 2.314 161 K HA 0.210 4.522 4.320 -0.013 0.000 0.198 161 K C 0.231 176.814 176.600 -0.028 0.000 1.045 161 K CA 0.268 56.537 56.287 -0.031 0.000 0.988 161 K CB -0.269 32.218 32.500 -0.022 0.000 0.783 161 K HN 0.347 nan 8.250 nan 0.000 0.484 162 D N 1.490 121.872 120.400 -0.029 0.000 2.359 162 D HA -0.037 4.595 4.640 -0.013 0.000 0.250 162 D C 0.651 176.932 176.300 -0.031 0.000 1.264 162 D CA 0.042 54.027 54.000 -0.025 0.000 0.911 162 D CB 0.631 41.417 40.800 -0.023 0.000 1.056 162 D HN -0.015 nan 8.370 nan 0.000 0.499 163 K N 3.096 123.480 120.400 -0.027 0.000 2.442 163 K HA -0.226 4.086 4.320 -0.013 0.000 0.199 163 K C 1.055 177.640 176.600 -0.025 0.000 1.044 163 K CA 0.659 56.929 56.287 -0.028 0.000 0.941 163 K CB -0.406 32.081 32.500 -0.021 0.000 0.759 163 K HN 0.270 nan 8.250 nan 0.000 0.472 164 N N 1.386 120.074 118.700 -0.021 0.000 2.512 164 N HA -0.077 4.655 4.740 -0.013 0.000 0.183 164 N C -0.423 175.072 175.510 -0.025 0.000 1.073 164 N CA 0.179 53.220 53.050 -0.015 0.000 0.911 164 N CB 0.035 38.517 38.487 -0.008 0.000 0.964 164 N HN 0.150 nan 8.380 nan 0.000 0.447 165 N N 0.814 119.488 118.700 -0.043 0.000 2.408 165 N HA 0.064 4.796 4.740 -0.013 0.000 0.257 165 N C 0.347 175.801 175.510 -0.093 0.000 1.064 165 N CA -0.122 52.887 53.050 -0.069 0.000 0.952 165 N CB 1.440 39.880 38.487 -0.079 0.000 1.093 165 N HN 0.087 nan 8.380 nan 0.000 0.490 166 K N 0.551 120.887 120.400 -0.107 0.000 2.323 166 K HA 0.283 4.595 4.320 -0.013 0.000 0.197 166 K C 0.359 176.799 176.600 -0.266 0.000 1.043 166 K CA 0.229 56.441 56.287 -0.124 0.000 0.997 166 K CB 0.426 32.906 32.500 -0.033 0.000 0.807 166 K HN 0.598 nan 8.250 nan 0.000 0.497 167 A N 0.504 123.081 122.820 -0.404 0.000 2.583 167 A HA 0.490 4.802 4.320 -0.013 0.000 0.292 167 A C -2.022 175.204 177.584 -0.598 0.000 1.045 167 A CA -0.888 50.763 52.037 -0.643 0.000 0.672 167 A CB 0.675 18.948 19.000 -1.212 0.000 1.283 167 A HN 0.066 nan 8.150 nan 0.000 0.419 168 L N 1.096 122.002 121.223 -0.529 0.000 2.272 168 L HA 0.740 5.072 4.340 -0.013 0.000 0.289 168 L C -0.931 175.786 176.870 -0.256 0.000 1.032 168 L CA -0.595 54.057 54.840 -0.313 0.000 0.810 168 L CB 1.218 43.150 42.059 -0.213 0.000 1.205 168 L HN 0.718 nan 8.230 nan 0.000 0.422 169 L N 6.217 127.370 121.223 -0.117 0.000 2.288 169 L HA 0.439 4.771 4.340 -0.013 0.000 0.283 169 L C -1.173 175.812 176.870 0.191 0.000 1.072 169 L CA 0.191 55.046 54.840 0.025 0.000 0.862 169 L CB -0.016 41.968 42.059 -0.125 0.000 1.245 169 L HN 0.534 nan 8.230 nan 0.000 0.432 170 F N 4.809 124.834 119.950 0.124 0.000 2.404 170 F HA 0.403 4.921 4.527 -0.014 0.000 0.339 170 F C -0.028 175.997 175.800 0.376 0.000 1.105 170 F CA -0.587 57.555 58.000 0.237 0.000 1.087 170 F CB 1.078 40.219 39.000 0.236 0.000 1.143 170 F HN 0.498 nan 8.300 nan 0.000 0.491 171 C N 5.054 124.349 119.300 -0.008 0.000 2.281 171 C HA 0.719 5.170 4.460 -0.013 0.000 0.323 171 C C -0.552 174.361 174.990 -0.129 0.000 1.270 171 C CA -0.217 58.816 59.018 0.026 0.000 1.559 171 C CB -0.656 26.970 27.740 -0.190 0.000 2.239 171 C HN 0.742 nan 8.230 nan 0.000 0.488 172 S N 7.332 123.085 115.700 0.089 0.000 2.737 172 S HA 0.521 4.983 4.470 -0.013 0.000 0.269 172 S C -2.872 171.932 174.600 0.341 0.000 1.150 172 S CA -0.688 57.674 58.200 0.269 0.000 1.077 172 S CB 1.261 64.762 63.200 0.501 0.000 1.075 172 S HN 0.631 nan 8.310 nan 0.000 0.476 173 P HA 0.087 nan 4.420 nan 0.000 0.269 173 P C -0.941 176.277 177.300 -0.137 0.000 1.217 173 P CA 0.107 63.187 63.100 -0.034 0.000 0.783 173 P CB 0.174 31.827 31.700 -0.077 0.000 0.898 174 H N 1.800 120.621 119.070 -0.415 0.000 2.820 174 H HA 0.224 4.773 4.556 -0.013 0.000 0.278 174 H C 0.194 175.231 175.328 -0.484 0.000 1.142 174 H CA -0.482 55.334 56.048 -0.386 0.000 1.346 174 H CB -0.303 29.203 29.762 -0.427 0.000 1.438 174 H HN 0.197 nan 8.280 nan 0.000 0.473 175 N N 5.624 123.994 118.700 -0.550 0.000 2.514 175 N HA 0.105 4.837 4.740 -0.013 0.000 0.277 175 N C -2.255 172.883 175.510 -0.620 0.000 1.126 175 N CA -2.110 50.610 53.050 -0.550 0.000 0.978 175 N CB 1.268 39.499 38.487 -0.426 0.000 1.106 175 N HN 0.376 nan 8.380 nan 0.000 0.461 176 P HA 0.083 nan 4.420 nan 0.000 0.269 176 P C 0.453 177.064 177.300 -1.149 0.000 1.478 176 P CA 0.007 62.466 63.100 -1.069 0.000 1.045 176 P CB 0.042 30.733 31.700 -1.683 0.000 1.512 177 V N -4.376 114.896 119.914 -1.070 0.000 3.649 177 V HA 0.450 4.562 4.120 -0.013 0.000 0.275 177 V C 1.529 177.286 176.094 -0.561 0.000 1.281 177 V CA 0.771 62.451 62.300 -1.034 0.000 1.143 177 V CB -1.228 29.777 31.823 -1.363 0.000 0.892 177 V HN 0.249 nan 8.190 nan 0.000 0.441 178 G N 0.715 109.216 108.800 -0.498 0.000 2.168 178 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.263 178 G HA3 -0.278 3.674 3.960 -0.013 0.000 0.263 178 G C 0.345 174.969 174.900 -0.459 0.000 0.977 178 G CA 0.361 45.221 45.100 -0.400 0.000 0.659 178 G HN 0.549 nan 8.290 nan 0.000 0.533 179 R N -0.070 120.073 120.500 -0.596 0.000 2.489 179 R HA 0.381 4.713 4.340 -0.013 0.000 0.287 179 R C 0.132 175.932 176.300 -0.833 0.000 1.053 179 R CA -0.192 55.444 56.100 -0.775 0.000 1.036 179 R CB 1.031 30.652 30.300 -1.131 0.000 0.966 179 R HN 0.167 nan 8.270 nan 0.000 0.432 180 V N 5.557 125.091 119.914 -0.635 0.000 2.311 180 V HA 0.185 4.297 4.120 -0.013 0.000 0.275 180 V C -0.123 175.771 176.094 -0.333 0.000 1.022 180 V CA -0.910 61.148 62.300 -0.403 0.000 0.830 180 V CB 0.591 32.310 31.823 -0.174 0.000 1.012 180 V HN 0.646 nan 8.190 nan 0.000 0.452 181 W N 4.491 125.777 121.300 -0.025 0.000 2.257 181 W HA 0.181 4.832 4.660 -0.015 0.000 0.337 181 W C 0.827 177.338 176.519 -0.014 0.000 1.321 181 W CA -0.315 57.022 57.345 -0.014 0.000 1.267 181 W CB 0.354 29.817 29.460 0.006 0.000 1.187 181 W HN 0.375 nan 8.180 nan 0.000 0.565 182 K N 2.908 123.486 120.400 0.296 0.000 2.144 182 K HA 0.123 4.435 4.320 -0.013 0.000 0.270 182 K C 1.060 177.731 176.600 0.118 0.000 1.005 182 K CA -0.715 55.681 56.287 0.181 0.000 0.932 182 K CB 1.133 33.749 32.500 0.193 0.000 1.021 182 K HN 0.416 nan 8.250 nan 0.000 0.462 183 K N 1.252 121.690 120.400 0.065 0.000 2.074 183 K HA -0.212 4.100 4.320 -0.013 0.000 0.209 183 K C 0.902 177.516 176.600 0.024 0.000 1.048 183 K CA 1.832 58.135 56.287 0.025 0.000 0.926 183 K CB 0.011 32.524 32.500 0.022 0.000 0.713 183 K HN 0.514 nan 8.250 nan 0.000 0.444 184 D N 0.392 120.817 120.400 0.042 0.000 2.219 184 D HA -0.106 4.526 4.640 -0.013 0.000 0.205 184 D C 1.588 177.899 176.300 0.018 0.000 0.970 184 D CA 0.969 54.981 54.000 0.020 0.000 0.851 184 D CB -0.019 40.796 40.800 0.024 0.000 0.943 184 D HN 0.330 nan 8.370 nan 0.000 0.488 185 E N 0.092 120.354 120.200 0.105 0.000 2.072 185 E HA -0.016 4.326 4.350 -0.013 0.000 0.190 185 E C 2.250 178.894 176.600 0.074 0.000 0.982 185 E CA 0.288 56.817 56.400 0.215 0.000 0.803 185 E CB 0.012 29.932 29.700 0.367 0.000 0.755 185 E HN 0.239 nan 8.360 nan 0.000 0.453 186 L N 1.082 122.265 121.223 -0.067 0.000 2.046 186 L HA -0.226 4.106 4.340 -0.013 0.000 0.208 186 L C 2.628 179.495 176.870 -0.004 0.000 1.077 186 L CA 0.879 55.550 54.840 -0.280 0.000 0.747 186 L CB -0.488 41.308 42.059 -0.439 0.000 0.896 186 L HN 0.145 nan 8.230 nan 0.000 0.432 187 Q N 0.667 120.467 119.800 -0.000 0.000 2.096 187 Q HA -0.220 4.111 4.340 -0.013 0.000 0.204 187 Q C 2.209 178.185 176.000 -0.040 0.000 0.982 187 Q CA 1.623 57.428 55.803 0.003 0.000 0.850 187 Q CB -0.210 28.513 28.738 -0.025 0.000 0.901 187 Q HN 0.559 nan 8.270 nan 0.000 0.422 188 K N 0.092 120.421 120.400 -0.118 0.000 2.057 188 K HA -0.057 4.255 4.320 -0.013 0.000 0.206 188 K C 2.231 178.794 176.600 -0.063 0.000 1.050 188 K CA 0.956 57.101 56.287 -0.237 0.000 0.935 188 K CB -0.129 31.910 32.500 -0.768 0.000 0.715 188 K HN 0.194 nan 8.250 nan 0.000 0.439 189 I N 1.478 122.091 120.570 0.071 0.000 2.252 189 I HA -0.250 3.912 4.170 -0.013 0.000 0.245 189 I C 2.624 178.760 176.117 0.032 0.000 1.102 189 I CA 1.027 62.377 61.300 0.082 0.000 1.385 189 I CB -0.265 37.736 38.000 0.003 0.000 1.064 189 I HN 0.154 nan 8.210 nan 0.000 0.414 190 K N 1.253 121.706 120.400 0.089 0.000 2.020 190 K HA -0.265 4.047 4.320 -0.013 0.000 0.212 190 K C 1.656 178.209 176.600 -0.078 0.000 1.050 190 K CA 2.254 58.522 56.287 -0.032 0.000 0.929 190 K CB -0.166 32.355 32.500 0.035 0.000 0.714 190 K HN 0.217 nan 8.250 nan 0.000 0.443 191 D N 0.817 121.185 120.400 -0.053 0.000 2.149 191 D HA -0.158 4.474 4.640 -0.013 0.000 0.198 191 D C 2.000 178.259 176.300 -0.067 0.000 0.990 191 D CA 1.149 55.111 54.000 -0.064 0.000 0.839 191 D CB -0.169 40.591 40.800 -0.065 0.000 0.948 191 D HN 0.345 nan 8.370 nan 0.000 0.460 192 I N 0.361 120.895 120.570 -0.059 0.000 2.226 192 I HA -0.222 3.940 4.170 -0.013 0.000 0.245 192 I C 2.388 178.453 176.117 -0.087 0.000 1.100 192 I CA 0.618 61.885 61.300 -0.056 0.000 1.374 192 I CB -0.116 37.868 38.000 -0.027 0.000 1.057 192 I HN -0.099 nan 8.210 nan 0.000 0.413 193 V N 1.014 120.856 119.914 -0.120 0.000 2.307 193 V HA -0.256 3.856 4.120 -0.013 0.000 0.245 193 V C 2.331 178.337 176.094 -0.146 0.000 1.045 193 V CA 1.601 63.803 62.300 -0.164 0.000 1.024 193 V CB -0.456 31.220 31.823 -0.245 0.000 0.651 193 V HN 0.372 nan 8.190 nan 0.000 0.449 194 L N 0.312 121.456 121.223 -0.131 0.000 2.201 194 L HA -0.102 4.230 4.340 -0.013 0.000 0.212 194 L C 2.538 179.357 176.870 -0.084 0.000 1.105 194 L CA 1.209 55.984 54.840 -0.109 0.000 0.775 194 L CB -0.522 41.479 42.059 -0.096 0.000 0.913 194 L HN 0.309 nan 8.230 nan 0.000 0.440 195 K N 0.769 121.123 120.400 -0.077 0.000 2.418 195 K HA -0.008 4.304 4.320 -0.013 0.000 0.195 195 K C 0.794 177.357 176.600 -0.062 0.000 1.035 195 K CA 0.671 56.921 56.287 -0.061 0.000 1.003 195 K CB 0.191 32.659 32.500 -0.054 0.000 0.793 195 K HN 0.386 nan 8.250 nan 0.000 0.494 196 S N -0.561 115.093 115.700 -0.077 0.000 2.823 196 S HA 0.358 4.820 4.470 -0.013 0.000 0.316 196 S C -0.071 174.478 174.600 -0.085 0.000 1.116 196 S CA -0.843 57.311 58.200 -0.076 0.000 0.911 196 S CB 1.095 64.245 63.200 -0.083 0.000 1.276 196 S HN 0.055 nan 8.310 nan 0.000 0.565 197 D N 0.701 121.052 120.400 -0.082 0.000 2.491 197 D HA 0.329 4.960 4.640 -0.013 0.000 0.228 197 D C -0.338 175.894 176.300 -0.113 0.000 1.183 197 D CA 0.036 53.986 54.000 -0.082 0.000 0.827 197 D CB -0.141 40.625 40.800 -0.057 0.000 0.989 197 D HN 0.351 nan 8.370 nan 0.000 0.494 198 L N 0.666 121.800 121.223 -0.148 0.000 2.349 198 L HA 0.310 4.641 4.340 -0.013 0.000 0.275 198 L C 0.799 177.516 176.870 -0.256 0.000 1.115 198 L CA -0.214 54.499 54.840 -0.211 0.000 0.820 198 L CB 1.217 43.140 42.059 -0.227 0.000 1.135 198 L HN -0.211 nan 8.230 nan 0.000 0.445 199 M N 3.097 122.496 119.600 -0.335 0.000 2.291 199 M HA 0.323 4.795 4.480 -0.013 0.000 0.324 199 M C -0.784 175.218 176.300 -0.496 0.000 1.148 199 M CA -0.672 54.409 55.300 -0.365 0.000 1.104 199 M CB 1.719 34.114 32.600 -0.343 0.000 1.483 199 M HN 0.288 nan 8.290 nan 0.000 0.467 200 L N 2.342 123.338 121.223 -0.378 0.000 2.319 200 L HA 0.438 4.770 4.340 -0.013 0.000 0.281 200 L C -1.967 174.864 176.870 -0.066 0.000 1.005 200 L CA -0.075 54.568 54.840 -0.329 0.000 0.828 200 L CB 1.007 42.831 42.059 -0.392 0.000 1.227 200 L HN 0.527 nan 8.230 nan 0.000 0.415 201 W N 4.151 125.397 121.300 -0.090 0.000 2.351 201 W HA 0.433 5.085 4.660 -0.012 0.000 0.320 201 W C 0.223 176.846 176.519 0.173 0.000 0.947 201 W CA -1.026 56.319 57.345 -0.000 0.000 1.565 201 W CB 1.048 30.591 29.460 0.139 0.000 1.409 201 W HN 0.539 nan 8.180 nan 0.000 0.399 202 S N 2.345 118.236 115.700 0.318 0.000 2.411 202 S HA 0.078 4.540 4.470 -0.013 0.000 0.294 202 S C -0.361 174.519 174.600 0.467 0.000 1.115 202 S CA -0.259 58.208 58.200 0.446 0.000 1.071 202 S CB 0.121 63.588 63.200 0.444 0.000 0.967 202 S HN 0.269 nan 8.310 nan 0.000 0.488 203 D N 4.168 124.884 120.400 0.528 0.000 2.393 203 D HA 0.144 4.776 4.640 -0.013 0.000 0.232 203 D C 0.099 176.552 176.300 0.254 0.000 1.192 203 D CA -0.156 54.118 54.000 0.458 0.000 0.882 203 D CB 0.602 41.633 40.800 0.384 0.000 1.038 203 D HN 0.650 nan 8.370 nan 0.000 0.499 204 E N 3.720 123.999 120.200 0.131 0.000 2.736 204 E HA 0.108 4.449 4.350 -0.013 0.000 0.208 204 E C 1.483 177.872 176.600 -0.352 0.000 0.996 204 E CA -0.249 56.142 56.400 -0.014 0.000 1.104 204 E CB 0.611 30.349 29.700 0.063 0.000 1.111 204 E HN 0.550 nan 8.360 nan 0.000 0.455 205 I N 0.213 120.625 120.570 -0.264 0.000 2.530 205 I HA -0.282 3.880 4.170 -0.013 0.000 0.257 205 I C 1.227 177.136 176.117 -0.346 0.000 1.179 205 I CA 1.541 62.622 61.300 -0.365 0.000 1.440 205 I CB 0.097 37.889 38.000 -0.346 0.000 1.087 205 I HN 0.270 nan 8.210 nan 0.000 0.440 206 H N -0.191 118.792 119.070 -0.144 0.000 2.551 206 H HA 0.055 4.603 4.556 -0.013 0.000 0.271 206 H C 1.667 177.035 175.328 0.066 0.000 0.984 206 H CA 0.216 56.218 56.048 -0.076 0.000 1.164 206 H CB -0.077 29.588 29.762 -0.162 0.000 1.437 206 H HN 0.510 nan 8.280 nan 0.000 0.550 207 F N -0.498 119.415 119.950 -0.061 0.000 2.583 207 F HA -0.104 4.411 4.527 -0.019 0.000 0.297 207 F C 0.524 176.360 175.800 0.059 0.000 1.131 207 F CA 0.177 58.014 58.000 -0.271 0.000 1.467 207 F CB 0.191 38.768 39.000 -0.704 0.000 1.097 207 F HN 0.097 nan 8.300 nan 0.000 0.586 208 D N 1.403 122.184 120.400 0.635 0.000 2.367 208 D HA 0.189 4.821 4.640 -0.013 0.000 0.207 208 D C 0.765 177.190 176.300 0.208 0.000 1.034 208 D CA 0.285 54.520 54.000 0.393 0.000 0.861 208 D CB 0.503 41.630 40.800 0.545 0.000 0.943 208 D HN 0.372 nan 8.370 nan 0.000 0.515 209 L N 2.312 123.650 121.223 0.191 0.000 2.657 209 L HA 0.256 4.588 4.340 -0.013 0.000 0.239 209 L C -0.398 176.516 176.870 0.073 0.000 1.215 209 L CA -0.232 54.684 54.840 0.127 0.000 1.161 209 L CB 0.522 42.665 42.059 0.140 0.000 1.436 209 L HN -0.266 nan 8.230 nan 0.000 0.414 210 I N 1.655 122.267 120.570 0.071 0.000 2.331 210 I HA 0.311 4.473 4.170 -0.013 0.000 0.292 210 I C 0.535 176.703 176.117 0.085 0.000 0.998 210 I CA -0.562 60.783 61.300 0.074 0.000 1.267 210 I CB 1.474 39.528 38.000 0.090 0.000 1.386 210 I HN 0.314 nan 8.210 nan 0.000 0.476 211 M N 7.425 127.093 119.600 0.114 0.000 2.240 211 M HA 0.267 4.739 4.480 -0.013 0.000 0.333 211 M C -2.131 174.291 176.300 0.203 0.000 1.110 211 M CA -2.487 52.903 55.300 0.150 0.000 1.173 211 M CB -0.484 32.209 32.600 0.155 0.000 1.458 211 M HN 0.126 nan 8.290 nan 0.000 0.458 212 P HA 0.178 nan 4.420 nan 0.000 0.261 212 P C 0.564 177.847 177.300 -0.028 0.000 1.203 212 P CA 0.882 64.000 63.100 0.029 0.000 0.767 212 P CB 0.205 31.910 31.700 0.009 0.000 0.785 213 G N 1.661 110.350 108.800 -0.185 0.000 2.227 213 G HA2 -0.129 3.823 3.960 -0.013 0.000 0.168 213 G HA3 -0.129 3.823 3.960 -0.013 0.000 0.168 213 G C -0.565 173.680 174.900 -1.091 0.000 1.006 213 G CA -0.544 44.199 45.100 -0.595 0.000 0.684 213 G HN 0.425 nan 8.290 nan 0.000 0.489 214 Y N -0.364 119.935 120.300 -0.003 0.000 2.625 214 Y HA 0.782 5.324 4.550 -0.014 0.000 0.338 214 Y C -0.180 175.722 175.900 0.004 0.000 1.123 214 Y CA -1.212 56.890 58.100 0.004 0.000 1.046 214 Y CB 1.626 40.090 38.460 0.008 0.000 1.299 214 Y HN 0.084 nan 8.280 nan 0.000 0.464 215 E N 0.999 121.299 120.200 0.168 0.000 2.275 215 E HA 0.182 4.524 4.350 -0.013 0.000 0.270 215 E C -1.718 174.966 176.600 0.140 0.000 0.882 215 E CA -0.720 55.741 56.400 0.103 0.000 0.758 215 E CB 1.457 31.179 29.700 0.037 0.000 1.195 215 E HN 0.760 nan 8.360 nan 0.000 0.419 216 H N 2.789 121.890 119.070 0.052 0.000 2.511 216 H HA 0.358 4.907 4.556 -0.012 0.000 0.346 216 H C -1.182 174.196 175.328 0.084 0.000 1.128 216 H CA 0.222 56.325 56.048 0.091 0.000 1.342 216 H CB 1.441 31.285 29.762 0.137 0.000 1.470 216 H HN 0.373 nan 8.280 nan 0.000 0.546 217 T N 5.181 119.434 114.554 -0.501 0.000 2.809 217 T HA 0.170 4.512 4.350 -0.013 0.000 0.284 217 T C -0.263 174.204 174.700 -0.389 0.000 0.992 217 T CA -0.684 61.254 62.100 -0.270 0.000 0.957 217 T CB 1.164 69.947 68.868 -0.142 0.000 0.942 217 T HN 0.389 nan 8.240 nan 0.000 0.439 218 V N 5.538 125.382 119.914 -0.116 0.000 2.425 218 V HA 0.045 4.157 4.120 -0.013 0.000 0.276 218 V C 1.515 177.552 176.094 -0.096 0.000 1.017 218 V CA 0.194 62.398 62.300 -0.159 0.000 1.062 218 V CB -0.852 30.515 31.823 -0.758 0.000 0.997 218 V HN 0.953 nan 8.190 nan 0.000 0.476 219 F N 3.429 123.305 119.950 -0.123 0.000 2.063 219 F HA -0.352 4.166 4.527 -0.015 0.000 0.298 219 F C 2.488 178.225 175.800 -0.105 0.000 1.105 219 F CA 2.147 60.098 58.000 -0.083 0.000 1.215 219 F CB 0.286 39.281 39.000 -0.009 0.000 0.972 219 F HN 0.684 nan 8.300 nan 0.000 0.483 220 Q N -0.023 119.807 119.800 0.049 0.000 2.515 220 Q HA -0.098 4.234 4.340 -0.013 0.000 0.212 220 Q C 1.443 177.509 176.000 0.111 0.000 0.970 220 Q CA 1.109 56.919 55.803 0.013 0.000 0.941 220 Q CB -0.338 28.441 28.738 0.068 0.000 0.998 220 Q HN 0.370 nan 8.270 nan 0.000 0.518 221 S N 0.560 116.285 115.700 0.042 0.000 2.558 221 S HA 0.012 4.474 4.470 -0.013 0.000 0.217 221 S C 1.804 176.480 174.600 0.127 0.000 0.975 221 S CA 0.199 58.487 58.200 0.147 0.000 0.912 221 S CB -0.532 62.697 63.200 0.049 0.000 0.776 221 S HN 0.636 nan 8.310 nan 0.000 0.526 222 I N -1.424 119.206 120.570 0.100 0.000 2.876 222 I HA 0.300 4.462 4.170 -0.013 0.000 0.264 222 I C 0.090 176.247 176.117 0.067 0.000 1.204 222 I CA 0.432 61.785 61.300 0.088 0.000 1.485 222 I CB 0.121 38.185 38.000 0.107 0.000 1.103 222 I HN 0.117 nan 8.210 nan 0.000 0.446 223 D N 1.151 121.584 120.400 0.055 0.000 2.861 223 D HA 0.058 4.690 4.640 -0.013 0.000 0.216 223 D C 0.479 176.790 176.300 0.019 0.000 1.323 223 D CA -0.241 53.775 54.000 0.025 0.000 0.917 223 D CB 1.582 42.377 40.800 -0.009 0.000 1.582 223 D HN 0.056 nan 8.370 nan 0.000 0.576 224 E N 2.142 122.363 120.200 0.034 0.000 2.070 224 E HA -0.238 4.104 4.350 -0.013 0.000 0.197 224 E C 1.207 177.798 176.600 -0.015 0.000 1.004 224 E CA 1.505 57.925 56.400 0.034 0.000 0.805 224 E CB 0.209 29.934 29.700 0.042 0.000 0.744 224 E HN 0.498 nan 8.360 nan 0.000 0.451 225 Q N 0.493 120.274 119.800 -0.032 0.000 2.167 225 Q HA -0.080 4.252 4.340 -0.013 0.000 0.202 225 Q C 2.102 178.044 176.000 -0.096 0.000 0.970 225 Q CA 0.533 56.301 55.803 -0.058 0.000 0.855 225 Q CB -0.289 28.418 28.738 -0.053 0.000 0.911 225 Q HN 0.188 nan 8.270 nan 0.000 0.438 226 L N 0.027 121.183 121.223 -0.112 0.000 2.044 226 L HA 0.001 4.333 4.340 -0.013 0.000 0.205 226 L C 1.962 178.724 176.870 -0.179 0.000 1.075 226 L CA 1.867 56.598 54.840 -0.182 0.000 0.747 226 L CB -0.888 41.028 42.059 -0.238 0.000 0.903 226 L HN 0.157 nan 8.230 nan 0.000 0.435 227 A N -0.694 122.055 122.820 -0.118 0.000 1.940 227 A HA -0.256 4.055 4.320 -0.013 0.000 0.219 227 A C 1.946 179.425 177.584 -0.176 0.000 1.176 227 A CA 1.950 53.922 52.037 -0.108 0.000 0.631 227 A CB -0.940 18.052 19.000 -0.014 0.000 0.814 227 A HN 0.546 nan 8.150 nan 0.000 0.446 228 D N -0.141 120.169 120.400 -0.150 0.000 2.221 228 D HA -0.128 4.504 4.640 -0.013 0.000 0.204 228 D C 1.235 177.438 176.300 -0.163 0.000 0.982 228 D CA 1.719 55.626 54.000 -0.155 0.000 0.857 228 D CB -0.071 40.666 40.800 -0.105 0.000 0.934 228 D HN 0.848 nan 8.370 nan 0.000 0.475 229 K N -0.772 119.525 120.400 -0.171 0.000 2.934 229 K HA 0.312 4.624 4.320 -0.013 0.000 0.210 229 K C -0.551 175.922 176.600 -0.210 0.000 1.122 229 K CA -0.452 55.727 56.287 -0.180 0.000 1.033 229 K CB 0.660 33.064 32.500 -0.159 0.000 0.779 229 K HN -0.286 nan 8.250 nan 0.000 0.459 230 T N 1.323 115.748 114.554 -0.215 0.000 2.876 230 T HA 0.516 4.858 4.350 -0.013 0.000 0.289 230 T C -0.689 173.880 174.700 -0.219 0.000 1.014 230 T CA -0.602 61.377 62.100 -0.203 0.000 0.986 230 T CB 1.523 70.269 68.868 -0.202 0.000 1.021 230 T HN 0.207 nan 8.240 nan 0.000 0.458 231 I N 2.391 122.825 120.570 -0.227 0.000 2.418 231 I HA 0.333 4.495 4.170 -0.013 0.000 0.287 231 I C -0.118 175.701 176.117 -0.496 0.000 1.008 231 I CA -0.621 60.420 61.300 -0.432 0.000 1.104 231 I CB 1.895 39.515 38.000 -0.633 0.000 1.264 231 I HN 0.499 nan 8.210 nan 0.000 0.438 232 T N 6.406 120.747 114.554 -0.355 0.000 2.756 232 T HA 0.475 4.817 4.350 -0.013 0.000 0.290 232 T C -0.380 174.174 174.700 -0.243 0.000 0.985 232 T CA -0.299 61.695 62.100 -0.178 0.000 0.955 232 T CB 0.245 69.224 68.868 0.184 0.000 0.930 232 T HN 0.113 nan 8.240 nan 0.000 0.451 233 F N 3.251 123.227 119.950 0.044 0.000 2.421 233 F HA 0.459 4.977 4.527 -0.016 0.000 0.358 233 F C 1.388 177.157 175.800 -0.053 0.000 1.115 233 F CA -0.762 57.237 58.000 -0.000 0.000 1.160 233 F CB 0.723 39.723 39.000 0.000 0.000 1.123 233 F HN 0.474 nan 8.300 nan 0.000 0.508 234 T N 0.661 115.283 114.554 0.113 0.000 2.916 234 T HA 0.956 5.298 4.350 -0.013 0.000 0.292 234 T C -0.797 173.913 174.700 0.017 0.000 1.064 234 T CA -0.845 61.217 62.100 -0.064 0.000 1.011 234 T CB 2.130 70.984 68.868 -0.024 0.000 1.152 234 T HN 0.922 nan 8.240 nan 0.000 0.510 235 A N 1.640 124.443 122.820 -0.028 0.000 2.597 235 A HA 0.796 5.108 4.320 -0.013 0.000 0.292 235 A C -2.689 174.943 177.584 0.080 0.000 1.057 235 A CA -1.190 50.868 52.037 0.035 0.000 0.674 235 A CB 1.092 20.087 19.000 -0.007 0.000 1.278 235 A HN 0.608 nan 8.150 nan 0.000 0.416 236 P HA 0.041 nan 4.420 nan 0.000 0.257 236 P C 1.247 178.629 177.300 0.137 0.000 1.241 236 P CA 1.133 64.296 63.100 0.105 0.000 0.816 236 P CB 0.351 31.924 31.700 -0.211 0.000 1.150 237 S N 1.704 117.437 115.700 0.055 0.000 2.377 237 S HA -0.221 4.241 4.470 -0.013 0.000 0.224 237 S C 1.982 176.641 174.600 0.098 0.000 1.042 237 S CA 1.240 59.472 58.200 0.054 0.000 1.086 237 S CB -1.049 62.156 63.200 0.008 0.000 0.995 237 S HN -0.014 nan 8.310 nan 0.000 0.428 238 K N 1.354 121.789 120.400 0.058 0.000 2.057 238 K HA 0.096 4.407 4.320 -0.013 0.000 0.206 238 K C 2.523 179.244 176.600 0.202 0.000 1.050 238 K CA 1.576 57.935 56.287 0.120 0.000 0.935 238 K CB -1.710 30.772 32.500 -0.029 0.000 0.715 238 K HN 0.589 nan 8.250 nan 0.000 0.439 239 T N 0.727 115.345 114.554 0.107 0.000 2.635 239 T HA -0.134 4.207 4.350 -0.013 0.000 0.267 239 T C 1.221 175.802 174.700 -0.199 0.000 1.040 239 T CA 1.566 63.615 62.100 -0.084 0.000 1.156 239 T CB -0.277 68.416 68.868 -0.292 0.000 0.863 239 T HN 0.156 nan 8.240 nan 0.000 0.430 240 F N 0.795 120.885 119.950 0.232 0.000 2.647 240 F HA 0.424 4.959 4.527 0.013 0.000 0.300 240 F C 0.847 176.667 175.800 0.034 0.000 1.106 240 F CA -0.766 57.295 58.000 0.103 0.000 1.313 240 F CB -0.421 38.504 39.000 -0.125 0.000 1.007 240 F HN 0.003 nan 8.300 nan 0.000 0.536 241 N N 2.127 120.996 118.700 0.281 0.000 2.738 241 N HA -0.229 4.503 4.740 -0.013 0.000 0.249 241 N C -0.238 175.349 175.510 0.129 0.000 1.047 241 N CA 0.815 54.006 53.050 0.235 0.000 0.707 241 N CB -1.222 37.439 38.487 0.291 0.000 0.937 241 N HN 0.612 nan 8.380 nan 0.000 0.545 242 I N -3.818 116.814 120.570 0.104 0.000 3.061 242 I HA 0.558 4.720 4.170 -0.013 0.000 0.341 242 I C 1.142 177.278 176.117 0.030 0.000 1.457 242 I CA -0.353 60.971 61.300 0.040 0.000 0.921 242 I CB 0.424 38.420 38.000 -0.007 0.000 1.845 242 I HN 0.122 nan 8.210 nan 0.000 0.535 243 A N 1.399 124.251 122.820 0.054 0.000 2.172 243 A HA 0.161 4.473 4.320 -0.013 0.000 0.216 243 A C 1.971 179.568 177.584 0.021 0.000 1.154 243 A CA 1.349 53.409 52.037 0.038 0.000 0.701 243 A CB -0.586 18.451 19.000 0.062 0.000 0.789 243 A HN 0.691 nan 8.150 nan 0.000 0.465 244 G N -2.010 106.801 108.800 0.019 0.000 3.141 244 G HA2 0.254 4.206 3.960 -0.013 0.000 0.218 244 G HA3 0.254 4.206 3.960 -0.013 0.000 0.218 244 G C 0.930 175.820 174.900 -0.016 0.000 1.170 244 G CA 0.077 45.180 45.100 0.005 0.000 0.769 244 G HN 0.317 nan 8.290 nan 0.000 0.546 245 M N 0.397 119.979 119.600 -0.030 0.000 2.337 245 M HA 0.239 4.711 4.480 -0.013 0.000 0.256 245 M C 1.399 177.652 176.300 -0.078 0.000 1.075 245 M CA -0.029 55.238 55.300 -0.055 0.000 1.024 245 M CB -0.083 32.474 32.600 -0.071 0.000 1.429 245 M HN 0.261 nan 8.290 nan 0.000 0.497 246 G N 3.357 112.119 108.800 -0.063 0.000 2.247 246 G HA2 -0.196 3.756 3.960 -0.013 0.000 0.260 246 G HA3 -0.196 3.756 3.960 -0.013 0.000 0.260 246 G C -0.365 174.457 174.900 -0.131 0.000 0.852 246 G CA 0.336 45.390 45.100 -0.077 0.000 1.281 246 G HN 0.437 nan 8.290 nan 0.000 0.378 247 M N 1.453 120.981 119.600 -0.120 0.000 2.215 247 M HA 0.549 5.021 4.480 -0.013 0.000 0.251 247 M C -0.363 175.900 176.300 -0.063 0.000 0.987 247 M CA -0.792 54.410 55.300 -0.163 0.000 1.025 247 M CB 1.451 33.904 32.600 -0.246 0.000 2.064 247 M HN 0.204 nan 8.290 nan 0.000 0.473 248 S N 2.755 118.445 115.700 -0.017 0.000 2.638 248 S HA 0.701 5.163 4.470 -0.013 0.000 0.298 248 S C -0.546 174.124 174.600 0.117 0.000 1.111 248 S CA -0.843 57.392 58.200 0.058 0.000 1.027 248 S CB 1.099 64.351 63.200 0.087 0.000 1.064 248 S HN 0.669 nan 8.310 nan 0.000 0.525 249 N N 2.379 121.172 118.700 0.154 0.000 2.746 249 N HA 0.285 5.017 4.740 -0.013 0.000 0.250 249 N C -1.237 174.371 175.510 0.163 0.000 1.146 249 N CA -0.335 52.832 53.050 0.195 0.000 0.828 249 N CB 0.700 39.332 38.487 0.241 0.000 1.158 249 N HN 0.399 nan 8.380 nan 0.000 0.519 250 I N 2.802 123.446 120.570 0.124 0.000 2.396 250 I HA 0.246 4.408 4.170 -0.013 0.000 0.289 250 I C 0.519 176.617 176.117 -0.031 0.000 1.056 250 I CA -0.422 60.877 61.300 -0.000 0.000 1.365 250 I CB 0.233 38.141 38.000 -0.153 0.000 1.407 250 I HN 0.169 nan 8.210 nan 0.000 0.509 251 I N 7.926 128.501 120.570 0.009 0.000 2.315 251 I HA 0.393 4.555 4.170 -0.013 0.000 0.291 251 I C 0.246 176.337 176.117 -0.044 0.000 1.006 251 I CA -0.431 60.922 61.300 0.087 0.000 1.265 251 I CB 0.828 38.977 38.000 0.248 0.000 1.387 251 I HN 0.357 nan 8.210 nan 0.000 0.475 252 I N 6.394 126.904 120.570 -0.100 0.000 2.497 252 I HA 0.220 4.382 4.170 -0.013 0.000 0.284 252 I C 1.081 176.899 176.117 -0.498 0.000 1.060 252 I CA -0.526 60.611 61.300 -0.273 0.000 1.071 252 I CB 2.317 40.157 38.000 -0.266 0.000 1.216 252 I HN 0.587 nan 8.210 nan 0.000 0.442 253 K N 4.787 124.682 120.400 -0.842 0.000 1.984 253 K HA -0.048 4.264 4.320 -0.013 0.000 0.209 253 K C 1.040 177.193 176.600 -0.746 0.000 1.046 253 K CA 0.934 56.328 56.287 -1.489 0.000 0.934 253 K CB 0.106 31.765 32.500 -1.401 0.000 0.717 253 K HN 0.613 nan 8.250 nan 0.000 0.438 254 N N 1.435 119.875 118.700 -0.433 0.000 2.434 254 N HA -0.029 4.702 4.740 -0.013 0.000 0.268 254 N C -2.126 173.298 175.510 -0.142 0.000 1.256 254 N CA -0.984 51.930 53.050 -0.228 0.000 0.914 254 N CB 1.315 39.706 38.487 -0.160 0.000 1.088 254 N HN 0.019 nan 8.380 nan 0.000 0.478 255 P HA -0.130 nan 4.420 nan 0.000 0.216 255 P C 0.670 177.982 177.300 0.020 0.000 1.153 255 P CA 1.177 64.269 63.100 -0.014 0.000 0.858 255 P CB 0.269 31.975 31.700 0.009 0.000 0.789 256 D N -0.964 119.450 120.400 0.023 0.000 2.097 256 D HA -0.115 4.517 4.640 -0.013 0.000 0.197 256 D C 1.821 178.188 176.300 0.112 0.000 0.984 256 D CA 0.914 54.948 54.000 0.057 0.000 0.826 256 D CB -0.599 40.231 40.800 0.050 0.000 0.973 256 D HN 0.022 nan 8.370 nan 0.000 0.460 257 I N -0.012 120.622 120.570 0.107 0.000 2.226 257 I HA -0.226 3.936 4.170 -0.013 0.000 0.245 257 I C 2.613 178.883 176.117 0.255 0.000 1.100 257 I CA 0.839 62.266 61.300 0.211 0.000 1.374 257 I CB -0.272 37.727 38.000 -0.001 0.000 1.057 257 I HN 0.032 nan 8.210 nan 0.000 0.413 258 R N 1.232 121.798 120.500 0.109 0.000 2.073 258 R HA -0.207 4.125 4.340 -0.013 0.000 0.234 258 R C 2.136 178.559 176.300 0.205 0.000 1.134 258 R CA 1.812 57.989 56.100 0.128 0.000 0.952 258 R CB -0.125 30.198 30.300 0.039 0.000 0.850 258 R HN 0.380 nan 8.270 nan 0.000 0.433 259 E N -0.252 120.034 120.200 0.142 0.000 2.110 259 E HA -0.202 4.140 4.350 -0.013 0.000 0.193 259 E C 2.214 178.878 176.600 0.107 0.000 0.988 259 E CA 1.248 57.716 56.400 0.113 0.000 0.804 259 E CB -0.018 29.726 29.700 0.074 0.000 0.745 259 E HN 0.354 nan 8.360 nan 0.000 0.458 260 R N -0.118 120.460 120.500 0.130 0.000 2.075 260 R HA -0.118 4.214 4.340 -0.013 0.000 0.232 260 R C 2.225 178.532 176.300 0.011 0.000 1.126 260 R CA 1.192 57.306 56.100 0.024 0.000 0.963 260 R CB -0.351 29.931 30.300 -0.031 0.000 0.858 260 R HN 0.170 nan 8.270 nan 0.000 0.435 261 F N 1.554 121.555 119.950 0.084 0.000 2.102 261 F HA -0.204 4.313 4.527 -0.015 0.000 0.298 261 F C 2.096 177.915 175.800 0.032 0.000 1.105 261 F CA 1.748 59.808 58.000 0.101 0.000 1.239 261 F CB -0.376 38.737 39.000 0.189 0.000 0.991 261 F HN -0.126 nan 8.300 nan 0.000 0.474 262 T N 1.281 115.919 114.554 0.141 0.000 2.674 262 T HA -0.246 4.096 4.350 -0.013 0.000 0.265 262 T C 1.885 176.535 174.700 -0.083 0.000 1.039 262 T CA 1.968 64.084 62.100 0.026 0.000 1.150 262 T CB -0.439 68.497 68.868 0.113 0.000 0.864 262 T HN 0.443 nan 8.240 nan 0.000 0.427 263 K N 1.170 121.537 120.400 -0.055 0.000 2.103 263 K HA -0.064 4.248 4.320 -0.013 0.000 0.207 263 K C 2.524 179.046 176.600 -0.129 0.000 1.048 263 K CA 1.799 58.041 56.287 -0.074 0.000 0.930 263 K CB -0.433 32.035 32.500 -0.055 0.000 0.716 263 K HN 0.206 nan 8.250 nan 0.000 0.444 264 S N 0.833 116.417 115.700 -0.193 0.000 2.368 264 S HA -0.129 4.333 4.470 -0.013 0.000 0.224 264 S C 2.212 176.656 174.600 -0.261 0.000 1.029 264 S CA 0.915 58.975 58.200 -0.234 0.000 0.988 264 S CB -0.317 62.702 63.200 -0.301 0.000 0.838 264 S HN 0.510 nan 8.310 nan 0.000 0.462 265 R N 0.393 120.668 120.500 -0.374 0.000 2.120 265 R HA -0.093 4.239 4.340 -0.013 0.000 0.234 265 R C 0.920 177.106 176.300 -0.191 0.000 1.123 265 R CA 1.835 57.730 56.100 -0.342 0.000 0.975 265 R CB -0.442 29.602 30.300 -0.427 0.000 0.866 265 R HN 0.372 nan 8.270 nan 0.000 0.446 266 D N -0.134 120.178 120.400 -0.148 0.000 2.347 266 D HA -0.009 4.623 4.640 -0.013 0.000 0.215 266 D C 1.130 177.384 176.300 -0.077 0.000 0.976 266 D CA 0.900 54.845 54.000 -0.093 0.000 0.884 266 D CB 0.395 41.159 40.800 -0.061 0.000 0.915 266 D HN 0.360 nan 8.370 nan 0.000 0.526 267 A N 0.087 122.852 122.820 -0.092 0.000 2.238 267 A HA 0.093 4.405 4.320 -0.013 0.000 0.210 267 A C 1.902 179.444 177.584 -0.070 0.000 1.179 267 A CA 1.204 53.198 52.037 -0.072 0.000 0.827 267 A CB -0.005 18.950 19.000 -0.076 0.000 0.856 267 A HN 0.303 nan 8.150 nan 0.000 0.488 268 T N -3.699 110.803 114.554 -0.087 0.000 3.518 268 T HA 0.039 4.381 4.350 -0.013 0.000 0.211 268 T C 1.984 176.639 174.700 -0.076 0.000 0.940 268 T CA 1.194 63.246 62.100 -0.080 0.000 1.307 268 T CB -0.692 68.121 68.868 -0.092 0.000 1.392 268 T HN 0.413 nan 8.240 nan 0.000 0.382 269 S N 0.957 116.602 115.700 -0.093 0.000 2.439 269 S HA 0.511 4.973 4.470 -0.013 0.000 0.224 269 S C 1.501 176.046 174.600 -0.093 0.000 1.029 269 S CA 0.344 58.493 58.200 -0.086 0.000 0.946 269 S CB -0.990 62.155 63.200 -0.091 0.000 0.797 269 S HN 1.712 nan 8.310 nan 0.000 0.504 270 G N 1.536 110.271 108.800 -0.109 0.000 2.796 270 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.571 270 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.571 270 G C -0.419 174.360 174.900 -0.201 0.000 1.370 270 G CA -0.290 44.735 45.100 -0.125 0.000 0.856 270 G HN 0.593 nan 8.290 nan 0.000 0.538 271 M N 1.112 120.541 119.600 -0.285 0.000 2.238 271 M HA 0.384 4.856 4.480 -0.013 0.000 0.347 271 M C -1.884 174.004 176.300 -0.687 0.000 1.173 271 M CA -1.162 53.908 55.300 -0.384 0.000 1.147 271 M CB 0.583 32.988 32.600 -0.324 0.000 1.547 271 M HN 0.334 nan 8.290 nan 0.000 0.455 272 P HA 0.179 nan 4.420 nan 0.000 0.281 272 P C -1.040 176.109 177.300 -0.253 0.000 1.252 272 P CA 0.208 63.111 63.100 -0.328 0.000 0.778 272 P CB 0.233 31.807 31.700 -0.211 0.000 0.895 273 F N -0.793 119.244 119.950 0.145 0.000 2.682 273 F HA 0.090 4.606 4.527 -0.019 0.000 0.308 273 F C 1.505 177.410 175.800 0.175 0.000 1.093 273 F CA -0.331 57.798 58.000 0.215 0.000 1.244 273 F CB 0.342 39.488 39.000 0.244 0.000 1.052 273 F HN 0.172 nan 8.300 nan 0.000 0.573 274 T N 0.536 115.212 114.554 0.202 0.000 2.761 274 T HA -0.105 4.237 4.350 -0.013 0.000 0.262 274 T C 1.596 176.394 174.700 0.164 0.000 0.968 274 T CA 0.780 62.940 62.100 0.100 0.000 1.235 274 T CB 0.197 69.046 68.868 -0.032 0.000 0.925 274 T HN 0.373 nan 8.240 nan 0.000 0.545 275 T N 4.790 119.475 114.554 0.218 0.000 2.699 275 T HA -0.121 4.221 4.350 -0.013 0.000 0.268 275 T C 1.867 176.710 174.700 0.239 0.000 1.036 275 T CA 1.743 64.010 62.100 0.279 0.000 1.147 275 T CB -0.314 68.683 68.868 0.215 0.000 0.862 275 T HN 0.681 nan 8.240 nan 0.000 0.446 276 L N 0.308 121.617 121.223 0.144 0.000 2.141 276 L HA 0.137 4.469 4.340 -0.013 0.000 0.209 276 L C 3.079 179.940 176.870 -0.015 0.000 1.094 276 L CA 1.055 55.942 54.840 0.078 0.000 0.763 276 L CB -0.991 41.104 42.059 0.060 0.000 0.908 276 L HN 0.419 nan 8.230 nan 0.000 0.437 277 G N -0.357 108.404 108.800 -0.065 0.000 2.440 277 G HA2 -0.300 3.651 3.960 -0.013 0.000 0.218 277 G HA3 -0.300 3.651 3.960 -0.013 0.000 0.218 277 G C 1.327 176.111 174.900 -0.193 0.000 1.154 277 G CA 0.791 45.784 45.100 -0.179 0.000 0.767 277 G HN 0.297 nan 8.290 nan 0.000 0.552 278 Y N 0.562 120.800 120.300 -0.104 0.000 2.200 278 Y HA -0.040 4.492 4.550 -0.031 0.000 0.290 278 Y C 2.804 178.690 175.900 -0.023 0.000 1.137 278 Y CA 1.537 59.551 58.100 -0.142 0.000 1.163 278 Y CB -0.114 38.155 38.460 -0.319 0.000 0.988 278 Y HN 0.106 nan 8.280 nan 0.000 0.518 279 K N 0.772 121.177 120.400 0.008 0.000 2.057 279 K HA -0.113 4.199 4.320 -0.013 0.000 0.207 279 K C 2.167 178.663 176.600 -0.172 0.000 1.049 279 K CA 1.312 57.486 56.287 -0.188 0.000 0.931 279 K CB -0.660 31.529 32.500 -0.518 0.000 0.714 279 K HN 0.206 nan 8.250 nan 0.000 0.440 280 A N 0.292 123.019 122.820 -0.154 0.000 1.865 280 A HA -0.234 4.078 4.320 -0.013 0.000 0.217 280 A C 2.618 180.029 177.584 -0.289 0.000 1.191 280 A CA 1.925 53.841 52.037 -0.202 0.000 0.623 280 A CB -1.517 17.383 19.000 -0.166 0.000 0.826 280 A HN 0.606 nan 8.150 nan 0.000 0.444 281 C N -0.324 118.821 119.300 -0.258 0.000 2.398 281 C HA -0.170 4.282 4.460 -0.013 0.000 0.276 281 C C 2.622 177.289 174.990 -0.540 0.000 1.222 281 C CA 1.820 60.558 59.018 -0.467 0.000 1.746 281 C CB -1.320 26.267 27.740 -0.255 0.000 2.039 281 C HN 0.754 nan 8.230 nan 0.000 0.470 282 E N 0.019 120.081 120.200 -0.229 0.000 2.038 282 E HA -0.205 4.137 4.350 -0.013 0.000 0.195 282 E C 2.073 178.562 176.600 -0.184 0.000 1.000 282 E CA 2.072 58.375 56.400 -0.162 0.000 0.803 282 E CB -0.282 29.401 29.700 -0.029 0.000 0.750 282 E HN 0.761 nan 8.360 nan 0.000 0.448 283 I N 0.713 121.153 120.570 -0.216 0.000 2.127 283 I HA -0.375 3.787 4.170 -0.013 0.000 0.241 283 I C 2.753 178.680 176.117 -0.317 0.000 1.075 283 I CA 1.001 62.171 61.300 -0.216 0.000 1.334 283 I CB -0.550 37.323 38.000 -0.211 0.000 1.040 283 I HN 0.358 nan 8.210 nan 0.000 0.405 284 C N 0.079 119.047 119.300 -0.554 0.000 2.413 284 C HA -0.231 4.221 4.460 -0.013 0.000 0.276 284 C C 2.770 177.308 174.990 -0.753 0.000 1.236 284 C CA 0.804 59.233 59.018 -0.981 0.000 1.735 284 C CB -1.199 25.468 27.740 -1.788 0.000 2.031 284 C HN 0.456 nan 8.230 nan 0.000 0.474 285 Y N 0.705 120.578 120.300 -0.711 0.000 2.165 285 Y HA -0.248 4.285 4.550 -0.028 0.000 0.286 285 Y C 2.652 178.531 175.900 -0.036 0.000 1.155 285 Y CA 1.192 59.009 58.100 -0.471 0.000 1.164 285 Y CB -0.218 38.023 38.460 -0.365 0.000 0.978 285 Y HN 0.435 nan 8.280 nan 0.000 0.513 286 K N -0.294 120.160 120.400 0.090 0.000 2.186 286 K HA -0.089 4.223 4.320 -0.013 0.000 0.202 286 K C 1.237 177.894 176.600 0.095 0.000 1.052 286 K CA 1.212 57.561 56.287 0.103 0.000 0.965 286 K CB 0.081 32.608 32.500 0.045 0.000 0.746 286 K HN 0.413 nan 8.250 nan 0.000 0.457 287 E N -1.104 119.115 120.200 0.032 0.000 2.508 287 E HA 0.065 4.407 4.350 -0.013 0.000 0.217 287 E C 0.451 177.115 176.600 0.106 0.000 0.896 287 E CA -0.041 56.396 56.400 0.061 0.000 1.118 287 E CB 0.842 30.550 29.700 0.012 0.000 1.133 287 E HN 0.128 nan 8.360 nan 0.000 0.526 288 C N 1.441 120.774 119.300 0.054 0.000 2.492 288 C HA 0.281 4.733 4.460 -0.013 0.000 0.317 288 C C 1.997 177.325 174.990 0.563 0.000 1.347 288 C CA -0.343 58.792 59.018 0.194 0.000 1.759 288 C CB -1.051 26.628 27.740 -0.101 0.000 2.127 288 C HN 0.538 nan 8.230 nan 0.000 0.579 289 G N 1.462 110.570 108.800 0.512 0.000 2.402 289 G HA2 -0.151 3.801 3.960 -0.013 0.000 0.216 289 G HA3 -0.151 3.801 3.960 -0.013 0.000 0.216 289 G C 1.808 176.981 174.900 0.455 0.000 1.162 289 G CA 0.637 46.077 45.100 0.567 0.000 0.777 289 G HN 0.391 nan 8.290 nan 0.000 0.539 290 K N -0.083 120.572 120.400 0.424 0.000 2.057 290 K HA -0.119 4.193 4.320 -0.013 0.000 0.207 290 K C 1.960 178.873 176.600 0.521 0.000 1.049 290 K CA 0.892 57.436 56.287 0.428 0.000 0.931 290 K CB -0.565 32.215 32.500 0.466 0.000 0.714 290 K HN 0.561 nan 8.250 nan 0.000 0.440 291 W N 1.703 123.181 121.300 0.297 0.000 2.358 291 W HA -0.221 4.436 4.660 -0.004 0.000 0.303 291 W C 1.931 178.562 176.519 0.186 0.000 1.208 291 W CA 1.141 58.466 57.345 -0.035 0.000 1.274 291 W CB -0.342 28.869 29.460 -0.414 0.000 1.138 291 W HN 0.065 nan 8.180 nan 0.000 0.515 292 L N 1.289 122.811 121.223 0.499 0.000 2.046 292 L HA -0.221 4.111 4.340 -0.013 0.000 0.208 292 L C 1.894 178.765 176.870 0.003 0.000 1.077 292 L CA 2.457 57.444 54.840 0.245 0.000 0.747 292 L CB -1.238 41.042 42.059 0.368 0.000 0.896 292 L HN -0.041 nan 8.230 nan 0.000 0.432 293 D N -0.346 120.104 120.400 0.083 0.000 2.097 293 D HA -0.139 4.493 4.640 -0.013 0.000 0.195 293 D C 2.121 178.357 176.300 -0.106 0.000 0.989 293 D CA 1.495 55.500 54.000 0.010 0.000 0.827 293 D CB -0.583 40.258 40.800 0.068 0.000 0.966 293 D HN 0.521 nan 8.370 nan 0.000 0.456 294 G N 0.500 109.241 108.800 -0.099 0.000 2.422 294 G HA2 -0.285 3.667 3.960 -0.013 0.000 0.218 294 G HA3 -0.285 3.667 3.960 -0.013 0.000 0.218 294 G C 1.911 176.345 174.900 -0.777 0.000 1.146 294 G CA 0.960 45.924 45.100 -0.227 0.000 0.769 294 G HN 0.404 nan 8.290 nan 0.000 0.547 295 C N 0.325 119.021 119.300 -1.007 0.000 2.425 295 C HA 0.103 4.555 4.460 -0.013 0.000 0.277 295 C C 2.859 177.447 174.990 -0.671 0.000 1.280 295 C CA 0.639 58.855 59.018 -1.337 0.000 1.744 295 C CB -0.974 26.080 27.740 -1.144 0.000 1.989 295 C HN 0.469 nan 8.230 nan 0.000 0.491 296 I N 0.454 120.801 120.570 -0.371 0.000 2.394 296 I HA -0.156 4.006 4.170 -0.013 0.000 0.251 296 I C 2.545 178.560 176.117 -0.169 0.000 1.136 296 I CA 1.410 62.604 61.300 -0.176 0.000 1.425 296 I CB -0.486 37.467 38.000 -0.079 0.000 1.079 296 I HN 0.387 nan 8.210 nan 0.000 0.425 297 K N 0.503 120.769 120.400 -0.224 0.000 2.057 297 K HA -0.123 4.189 4.320 -0.013 0.000 0.207 297 K C 2.067 178.567 176.600 -0.167 0.000 1.049 297 K CA 1.225 57.414 56.287 -0.163 0.000 0.931 297 K CB -0.193 32.213 32.500 -0.157 0.000 0.714 297 K HN 0.123 nan 8.250 nan 0.000 0.440 298 V N 1.666 121.405 119.914 -0.293 0.000 2.307 298 V HA -0.238 3.874 4.120 -0.013 0.000 0.245 298 V C 2.161 178.208 176.094 -0.077 0.000 1.045 298 V CA 1.613 63.787 62.300 -0.211 0.000 1.024 298 V CB -0.412 31.179 31.823 -0.386 0.000 0.651 298 V HN 0.266 nan 8.190 nan 0.000 0.449 299 I N 0.579 121.099 120.570 -0.084 0.000 2.163 299 I HA -0.284 3.878 4.170 -0.013 0.000 0.243 299 I C 2.374 178.511 176.117 0.034 0.000 1.085 299 I CA 2.258 63.571 61.300 0.022 0.000 1.347 299 I CB -0.431 37.601 38.000 0.054 0.000 1.044 299 I HN 0.403 nan 8.210 nan 0.000 0.408 300 D N 0.962 121.367 120.400 0.007 0.000 2.117 300 D HA -0.241 4.390 4.640 -0.013 0.000 0.197 300 D C 2.228 178.546 176.300 0.030 0.000 0.987 300 D CA 1.300 55.317 54.000 0.028 0.000 0.829 300 D CB -0.028 40.782 40.800 0.017 0.000 0.961 300 D HN 0.011 nan 8.370 nan 0.000 0.460 301 K N 0.122 120.528 120.400 0.009 0.000 2.057 301 K HA -0.155 4.157 4.320 -0.013 0.000 0.207 301 K C 1.596 178.219 176.600 0.038 0.000 1.049 301 K CA 1.111 57.409 56.287 0.018 0.000 0.931 301 K CB -0.165 32.336 32.500 0.002 0.000 0.714 301 K HN 0.167 nan 8.250 nan 0.000 0.440 302 N N 1.579 120.306 118.700 0.045 0.000 2.188 302 N HA -0.187 4.545 4.740 -0.013 0.000 0.184 302 N C 1.848 177.403 175.510 0.076 0.000 1.018 302 N CA 1.435 54.521 53.050 0.059 0.000 0.858 302 N CB -0.302 38.226 38.487 0.067 0.000 0.989 302 N HN 0.488 nan 8.380 nan 0.000 0.426 303 Q N 0.818 120.668 119.800 0.083 0.000 2.124 303 Q HA -0.051 4.281 4.340 -0.013 0.000 0.202 303 Q C 1.700 177.763 176.000 0.105 0.000 0.977 303 Q CA 1.216 57.080 55.803 0.102 0.000 0.850 303 Q CB -0.229 28.565 28.738 0.094 0.000 0.901 303 Q HN 0.239 nan 8.270 nan 0.000 0.429 304 R N 0.347 120.899 120.500 0.086 0.000 2.115 304 R HA 0.087 4.419 4.340 -0.013 0.000 0.226 304 R C 2.309 178.663 176.300 0.089 0.000 1.100 304 R CA 1.317 57.467 56.100 0.084 0.000 0.980 304 R CB -0.183 30.156 30.300 0.064 0.000 0.875 304 R HN 0.320 nan 8.270 nan 0.000 0.445 305 I N 0.258 120.875 120.570 0.078 0.000 2.226 305 I HA -0.253 3.909 4.170 -0.013 0.000 0.245 305 I C 2.088 178.266 176.117 0.102 0.000 1.100 305 I CA 1.118 62.463 61.300 0.075 0.000 1.374 305 I CB -0.197 37.831 38.000 0.046 0.000 1.057 305 I HN -0.022 nan 8.210 nan 0.000 0.413 306 V N 1.037 121.016 119.914 0.108 0.000 2.295 306 V HA -0.314 3.798 4.120 -0.013 0.000 0.246 306 V C 2.538 178.790 176.094 0.263 0.000 1.049 306 V CA 1.986 64.377 62.300 0.152 0.000 1.024 306 V CB -0.753 31.191 31.823 0.201 0.000 0.648 306 V HN 0.426 nan 8.190 nan 0.000 0.447 307 K N 0.262 120.800 120.400 0.230 0.000 2.032 307 K HA -0.302 4.010 4.320 -0.013 0.000 0.209 307 K C 1.948 178.666 176.600 0.196 0.000 1.048 307 K CA 2.406 58.831 56.287 0.229 0.000 0.927 307 K CB -0.329 32.261 32.500 0.150 0.000 0.712 307 K HN 0.601 nan 8.250 nan 0.000 0.441 308 D N -0.362 120.125 120.400 0.144 0.000 2.097 308 D HA -0.212 4.420 4.640 -0.013 0.000 0.197 308 D C 1.876 178.227 176.300 0.085 0.000 0.984 308 D CA 1.179 55.238 54.000 0.098 0.000 0.826 308 D CB -0.233 40.614 40.800 0.079 0.000 0.973 308 D HN 0.262 nan 8.370 nan 0.000 0.460 309 F N 0.197 120.115 119.950 -0.052 0.000 2.085 309 F HA -0.274 4.245 4.527 -0.013 0.000 0.299 309 F C 1.740 177.448 175.800 -0.153 0.000 1.096 309 F CA 1.786 59.693 58.000 -0.154 0.000 1.227 309 F CB -0.694 38.127 39.000 -0.298 0.000 0.983 309 F HN 0.046 nan 8.300 nan 0.000 0.482 310 F N 0.604 120.503 119.950 -0.085 0.000 2.206 310 F HA -0.109 4.410 4.527 -0.014 0.000 0.298 310 F C 2.403 178.085 175.800 -0.197 0.000 1.090 310 F CA 1.390 59.274 58.000 -0.194 0.000 1.323 310 F CB -0.613 38.367 39.000 -0.034 0.000 1.028 310 F HN 0.008 nan 8.300 nan 0.000 0.492 311 E N 0.065 120.302 120.200 0.062 0.000 2.085 311 E HA -0.183 4.159 4.350 -0.013 0.000 0.194 311 E C 2.239 178.792 176.600 -0.078 0.000 0.994 311 E CA 1.632 58.031 56.400 -0.001 0.000 0.801 311 E CB -0.352 29.358 29.700 0.017 0.000 0.743 311 E HN 0.230 nan 8.360 nan 0.000 0.453 312 V N 1.642 121.478 119.914 -0.130 0.000 2.719 312 V HA -0.118 3.994 4.120 -0.013 0.000 0.252 312 V C 1.605 177.527 176.094 -0.286 0.000 1.065 312 V CA 1.252 63.451 62.300 -0.168 0.000 1.086 312 V CB -0.264 31.480 31.823 -0.133 0.000 0.700 312 V HN 0.264 nan 8.190 nan 0.000 0.467 313 N N -1.365 117.048 118.700 -0.478 0.000 2.516 313 N HA 0.078 4.810 4.740 -0.013 0.000 0.197 313 N C 0.308 175.222 175.510 -0.993 0.000 1.064 313 N CA 0.542 53.131 53.050 -0.768 0.000 0.866 313 N CB 0.558 38.375 38.487 -1.118 0.000 1.255 313 N HN 0.478 nan 8.380 nan 0.000 0.447 314 H N -0.422 118.560 119.070 -0.147 0.000 2.600 314 H HA 0.241 4.788 4.556 -0.014 0.000 0.224 314 H C -1.969 173.352 175.328 -0.013 0.000 1.413 314 H CA -1.108 54.928 56.048 -0.019 0.000 1.401 314 H CB 1.643 31.465 29.762 0.099 0.000 1.772 314 H HN -0.005 nan 8.280 nan 0.000 0.528 315 P HA -0.258 nan 4.420 nan 0.000 0.218 315 P C 1.772 179.043 177.300 -0.048 0.000 1.152 315 P CA 1.567 64.654 63.100 -0.021 0.000 0.857 315 P CB 0.365 32.043 31.700 -0.038 0.000 0.787 316 E N -0.032 120.141 120.200 -0.046 0.000 2.515 316 E HA -0.105 4.237 4.350 -0.013 0.000 0.201 316 E C 0.342 176.829 176.600 -0.189 0.000 1.071 316 E CA 0.617 56.962 56.400 -0.092 0.000 0.880 316 E CB -0.570 29.091 29.700 -0.065 0.000 0.828 316 E HN 0.295 nan 8.360 nan 0.000 0.540 317 I N 1.497 121.912 120.570 -0.259 0.000 2.404 317 I HA 0.292 4.453 4.170 -0.013 0.000 0.293 317 I C -0.048 175.712 176.117 -0.595 0.000 0.992 317 I CA -0.830 60.111 61.300 -0.599 0.000 1.149 317 I CB 1.554 38.984 38.000 -0.950 0.000 1.315 317 I HN -0.226 nan 8.210 nan 0.000 0.446 318 K N 5.423 125.470 120.400 -0.588 0.000 2.323 318 K HA 0.713 5.025 4.320 -0.013 0.000 0.259 318 K C -0.702 175.704 176.600 -0.324 0.000 0.947 318 K CA -0.634 55.443 56.287 -0.350 0.000 0.819 318 K CB 2.390 34.780 32.500 -0.185 0.000 1.109 318 K HN 0.687 nan 8.250 nan 0.000 0.429 319 A N 4.737 127.477 122.820 -0.134 0.000 3.064 319 A HA 0.322 4.634 4.320 -0.013 0.000 0.339 319 A C -2.373 175.267 177.584 0.093 0.000 1.078 319 A CA -1.493 50.550 52.037 0.011 0.000 0.869 319 A CB -0.040 19.085 19.000 0.208 0.000 1.067 319 A HN 0.406 nan 8.150 nan 0.000 0.480 320 P HA 0.199 nan 4.420 nan 0.000 0.272 320 P C -0.005 177.362 177.300 0.112 0.000 1.223 320 P CA -0.019 63.144 63.100 0.104 0.000 0.784 320 P CB 0.888 32.661 31.700 0.122 0.000 0.923 321 L N 2.453 123.738 121.223 0.104 0.000 2.483 321 L HA 0.142 4.474 4.340 -0.013 0.000 0.276 321 L C 1.195 178.099 176.870 0.058 0.000 1.213 321 L CA -0.099 54.797 54.840 0.093 0.000 0.843 321 L CB -0.404 41.719 42.059 0.107 0.000 1.107 321 L HN 0.366 nan 8.230 nan 0.000 0.487 322 I N -1.301 119.276 120.570 0.013 0.000 2.793 322 I HA 0.325 4.487 4.170 -0.013 0.000 0.313 322 I C 0.344 176.346 176.117 -0.192 0.000 0.998 322 I CA -0.700 60.547 61.300 -0.089 0.000 1.140 322 I CB 1.578 39.523 38.000 -0.091 0.000 1.327 322 I HN 0.627 nan 8.210 nan 0.000 0.491 323 E N 2.324 122.282 120.200 -0.403 0.000 2.307 323 E HA 0.299 4.641 4.350 -0.013 0.000 0.195 323 E C 0.670 177.075 176.600 -0.325 0.000 0.975 323 E CA 0.065 56.024 56.400 -0.735 0.000 0.878 323 E CB 0.690 29.674 29.700 -1.194 0.000 0.845 323 E HN 0.887 nan 8.360 nan 0.000 0.488 324 G N 0.765 109.409 108.800 -0.260 0.000 2.695 324 G HA2 0.483 4.435 3.960 -0.013 0.000 0.290 324 G HA3 0.483 4.435 3.960 -0.013 0.000 0.290 324 G C -0.465 174.306 174.900 -0.216 0.000 1.410 324 G CA -0.051 44.949 45.100 -0.167 0.000 0.844 324 G HN 0.116 nan 8.290 nan 0.000 0.478 325 T N -3.117 111.307 114.554 -0.216 0.000 0.541 325 T HA -0.273 4.069 4.350 -0.013 0.000 0.774 325 T C 0.227 174.815 174.700 -0.185 0.000 0.992 325 T CA 1.447 63.305 62.100 -0.404 0.000 4.077 325 T CB -1.277 67.134 68.868 -0.763 0.000 2.303 325 T HN 2.255 nan 8.240 nan 0.000 0.398 326 Y N -0.514 119.714 120.300 -0.119 0.000 2.715 326 Y HA 0.711 5.251 4.550 -0.016 0.000 0.255 326 Y C 0.165 176.053 175.900 -0.020 0.000 1.139 326 Y CA -1.357 56.726 58.100 -0.028 0.000 1.151 326 Y CB 0.200 38.684 38.460 0.041 0.000 1.201 326 Y HN 0.580 nan 8.280 nan 0.000 0.556 327 L N 2.877 124.090 121.223 -0.017 0.000 2.313 327 L HA 0.382 4.714 4.340 -0.013 0.000 0.273 327 L C -0.337 176.534 176.870 0.001 0.000 1.028 327 L CA -0.633 54.215 54.840 0.015 0.000 0.871 327 L CB 1.544 43.516 42.059 -0.145 0.000 1.242 327 L HN 0.340 nan 8.230 nan 0.000 0.434 328 Q N 3.261 123.121 119.800 0.100 0.000 2.286 328 Q HA 0.102 4.434 4.340 -0.013 0.000 0.257 328 Q C -1.054 175.062 176.000 0.193 0.000 0.941 328 Q CA -0.375 55.499 55.803 0.119 0.000 0.912 328 Q CB 1.307 30.129 28.738 0.139 0.000 1.192 328 Q HN 0.632 nan 8.270 nan 0.000 0.410 329 W N 7.613 128.862 121.300 -0.085 0.000 2.357 329 W HA 0.376 5.029 4.660 -0.013 0.000 0.317 329 W C -1.324 175.221 176.519 0.045 0.000 1.101 329 W CA -0.782 56.519 57.345 -0.073 0.000 1.380 329 W CB 0.431 29.786 29.460 -0.175 0.000 1.266 329 W HN 0.592 nan 8.180 nan 0.000 0.419 330 I N 5.025 125.507 120.570 -0.147 0.000 2.359 330 I HA 0.058 4.220 4.170 -0.013 0.000 0.294 330 I C -0.084 175.781 176.117 -0.420 0.000 0.987 330 I CA -0.424 60.714 61.300 -0.270 0.000 1.225 330 I CB 1.423 39.266 38.000 -0.261 0.000 1.366 330 I HN 0.235 nan 8.210 nan 0.000 0.466 331 D N 5.831 125.903 120.400 -0.547 0.000 2.428 331 D HA 0.235 4.867 4.640 -0.013 0.000 0.221 331 D C -0.199 175.645 176.300 -0.759 0.000 1.123 331 D CA -0.161 53.348 54.000 -0.817 0.000 0.869 331 D CB 0.372 40.806 40.800 -0.610 0.000 1.032 331 D HN 0.275 nan 8.370 nan 0.000 0.506 332 F N 2.269 121.836 119.950 -0.638 0.000 2.660 332 F HA 0.297 4.816 4.527 -0.014 0.000 0.297 332 F C 2.062 177.638 175.800 -0.374 0.000 1.132 332 F CA -0.365 57.376 58.000 -0.432 0.000 1.372 332 F CB 0.190 39.002 39.000 -0.314 0.000 1.003 332 F HN 0.257 nan 8.300 nan 0.000 0.524 333 R N 0.385 120.689 120.500 -0.327 0.000 2.091 333 R HA -0.171 4.161 4.340 -0.013 0.000 0.238 333 R C 2.409 178.616 176.300 -0.155 0.000 1.136 333 R CA 1.321 57.276 56.100 -0.243 0.000 0.959 333 R CB -0.518 29.606 30.300 -0.293 0.000 0.856 333 R HN 0.315 nan 8.270 nan 0.000 0.437 334 A N 0.753 123.473 122.820 -0.167 0.000 2.131 334 A HA -0.139 4.173 4.320 -0.013 0.000 0.220 334 A C 1.887 179.414 177.584 -0.094 0.000 1.158 334 A CA 0.959 52.925 52.037 -0.120 0.000 0.665 334 A CB -0.284 18.641 19.000 -0.126 0.000 0.795 334 A HN 0.167 nan 8.150 nan 0.000 0.460 335 L N -1.026 120.143 121.223 -0.090 0.000 2.465 335 L HA -0.011 4.321 4.340 -0.013 0.000 0.224 335 L C 0.578 177.390 176.870 -0.097 0.000 1.145 335 L CA 0.873 55.661 54.840 -0.086 0.000 0.834 335 L CB -0.313 41.707 42.059 -0.064 0.000 0.944 335 L HN 0.311 nan 8.230 nan 0.000 0.451 336 K N -0.498 119.852 120.400 -0.083 0.000 3.012 336 K HA -0.233 4.079 4.320 -0.013 0.000 0.259 336 K C -0.150 176.405 176.600 -0.075 0.000 0.989 336 K CA 1.039 57.285 56.287 -0.069 0.000 0.728 336 K CB -2.275 30.189 32.500 -0.060 0.000 1.260 336 K HN 0.389 nan 8.250 nan 0.000 0.480 337 M N 1.535 121.083 119.600 -0.086 0.000 2.364 337 M HA 0.129 4.601 4.480 -0.013 0.000 0.334 337 M C 0.428 176.693 176.300 -0.059 0.000 1.107 337 M CA -0.647 54.596 55.300 -0.095 0.000 0.988 337 M CB 1.642 34.152 32.600 -0.149 0.000 1.673 337 M HN 0.097 nan 8.290 nan 0.000 0.441 338 D N 3.367 123.729 120.400 -0.063 0.000 2.390 338 D HA -0.035 4.597 4.640 -0.013 0.000 0.249 338 D C 1.175 177.412 176.300 -0.105 0.000 1.144 338 D CA -0.105 53.870 54.000 -0.042 0.000 0.880 338 D CB 0.572 41.312 40.800 -0.099 0.000 1.182 338 D HN 0.770 nan 8.370 nan 0.000 0.451 339 H N 2.752 121.754 119.070 -0.112 0.000 2.414 339 H HA -0.240 4.308 4.556 -0.014 0.000 0.290 339 H C 0.803 176.022 175.328 -0.181 0.000 1.125 339 H CA 1.320 57.289 56.048 -0.132 0.000 1.207 339 H CB -0.336 29.308 29.762 -0.196 0.000 1.356 339 H HN 0.303 nan 8.280 nan 0.000 0.494 340 K N 1.152 121.090 120.400 -0.771 0.000 2.025 340 K HA 0.125 4.437 4.320 -0.013 0.000 0.207 340 K C 2.602 179.079 176.600 -0.206 0.000 1.049 340 K CA 1.277 57.274 56.287 -0.484 0.000 0.933 340 K CB -0.656 31.529 32.500 -0.526 0.000 0.714 340 K HN 0.468 nan 8.250 nan 0.000 0.438 341 A N 1.025 123.736 122.820 -0.182 0.000 2.014 341 A HA -0.035 4.277 4.320 -0.013 0.000 0.218 341 A C 2.192 179.759 177.584 -0.028 0.000 1.163 341 A CA 1.157 53.142 52.037 -0.086 0.000 0.652 341 A CB -0.331 18.615 19.000 -0.090 0.000 0.808 341 A HN 0.301 nan 8.150 nan 0.000 0.449 342 M N -0.492 119.077 119.600 -0.052 0.000 2.156 342 M HA -0.121 4.351 4.480 -0.013 0.000 0.264 342 M C 2.054 178.389 176.300 0.058 0.000 1.067 342 M CA 2.141 57.426 55.300 -0.025 0.000 1.131 342 M CB -0.159 32.399 32.600 -0.069 0.000 1.368 342 M HN 0.585 nan 8.290 nan 0.000 0.416 343 E N 0.178 120.408 120.200 0.050 0.000 2.085 343 E HA -0.313 4.029 4.350 -0.013 0.000 0.194 343 E C 1.774 178.400 176.600 0.042 0.000 0.994 343 E CA 1.828 58.273 56.400 0.075 0.000 0.801 343 E CB -0.133 29.650 29.700 0.140 0.000 0.743 343 E HN 0.602 nan 8.360 nan 0.000 0.453 344 E N 0.178 120.417 120.200 0.065 0.000 2.085 344 E HA -0.220 4.122 4.350 -0.013 0.000 0.194 344 E C 1.749 178.424 176.600 0.125 0.000 0.994 344 E CA 1.491 57.959 56.400 0.113 0.000 0.801 344 E CB -0.597 29.134 29.700 0.053 0.000 0.743 344 E HN 0.425 nan 8.360 nan 0.000 0.453 345 F N 0.358 120.278 119.950 -0.050 0.000 2.051 345 F HA -0.199 4.319 4.527 -0.014 0.000 0.296 345 F C 2.025 177.748 175.800 -0.128 0.000 1.122 345 F CA 1.889 59.847 58.000 -0.071 0.000 1.201 345 F CB -0.303 38.648 39.000 -0.083 0.000 0.978 345 F HN 0.035 nan 8.300 nan 0.000 0.472 346 M N 0.492 120.062 119.600 -0.049 0.000 2.065 346 M HA -0.225 4.247 4.480 -0.013 0.000 0.259 346 M C 2.399 178.363 176.300 -0.559 0.000 1.069 346 M CA 1.759 56.885 55.300 -0.290 0.000 1.110 346 M CB -1.506 30.988 32.600 -0.177 0.000 1.328 346 M HN 0.285 nan 8.290 nan 0.000 0.405 347 I N -0.921 119.315 120.570 -0.558 0.000 2.099 347 I HA -0.333 3.829 4.170 -0.013 0.000 0.239 347 I C 2.287 177.932 176.117 -0.788 0.000 1.066 347 I CA 1.714 62.468 61.300 -0.910 0.000 1.324 347 I CB -0.571 37.036 38.000 -0.655 0.000 1.037 347 I HN 0.364 nan 8.210 nan 0.000 0.401 348 H N -0.272 118.596 119.070 -0.336 0.000 2.486 348 H HA 0.067 4.616 4.556 -0.013 0.000 0.287 348 H C 2.050 177.206 175.328 -0.287 0.000 1.010 348 H CA 0.540 56.442 56.048 -0.244 0.000 1.324 348 H CB 0.227 29.898 29.762 -0.150 0.000 1.446 348 H HN 0.037 nan 8.280 nan 0.000 0.537 349 K N 0.446 120.645 120.400 -0.335 0.000 2.063 349 K HA 0.235 4.547 4.320 -0.013 0.000 0.204 349 K C 2.100 178.410 176.600 -0.484 0.000 1.039 349 K CA 1.020 57.028 56.287 -0.466 0.000 0.957 349 K CB -0.200 31.792 32.500 -0.847 0.000 0.764 349 K HN 0.216 nan 8.250 nan 0.000 0.447 350 A N 0.745 123.184 122.820 -0.634 0.000 2.178 350 A HA -0.026 4.286 4.320 -0.013 0.000 0.211 350 A C 0.437 177.811 177.584 -0.349 0.000 1.157 350 A CA 0.298 52.080 52.037 -0.424 0.000 0.780 350 A CB -0.152 18.622 19.000 -0.378 0.000 0.828 350 A HN 0.436 nan 8.150 nan 0.000 0.476 351 Q N -1.488 118.058 119.800 -0.422 0.000 2.434 351 Q HA -0.186 4.146 4.340 -0.013 0.000 0.299 351 Q C -0.556 175.232 176.000 -0.355 0.000 1.286 351 Q CA 0.787 56.362 55.803 -0.379 0.000 0.872 351 Q CB -1.388 27.255 28.738 -0.158 0.000 1.193 351 Q HN 0.740 nan 8.270 nan 0.000 0.466 352 I N 0.654 120.884 120.570 -0.567 0.000 2.382 352 I HA 0.299 4.461 4.170 -0.013 0.000 0.286 352 I C -0.648 175.013 176.117 -0.759 0.000 1.002 352 I CA -0.903 60.080 61.300 -0.529 0.000 1.135 352 I CB 0.648 38.296 38.000 -0.587 0.000 1.288 352 I HN -0.050 nan 8.210 nan 0.000 0.448 353 F N 8.026 127.679 119.950 -0.494 0.000 2.335 353 F HA 0.397 4.916 4.527 -0.013 0.000 0.365 353 F C -0.131 175.535 175.800 -0.224 0.000 1.122 353 F CA -0.355 57.438 58.000 -0.345 0.000 1.151 353 F CB 0.144 38.975 39.000 -0.281 0.000 1.282 353 F HN 0.230 nan 8.300 nan 0.000 0.513 354 F N 0.524 120.516 119.950 0.069 0.000 2.355 354 F HA 0.363 4.882 4.527 -0.014 0.000 0.340 354 F C 0.388 176.272 175.800 0.140 0.000 1.067 354 F CA -1.127 56.940 58.000 0.111 0.000 1.116 354 F CB 0.397 39.450 39.000 0.089 0.000 1.582 354 F HN 0.113 nan 8.300 nan 0.000 0.512 355 D N 0.345 121.018 120.400 0.455 0.000 2.462 355 D HA 0.149 4.781 4.640 -0.013 0.000 0.249 355 D C -0.966 175.560 176.300 0.377 0.000 1.117 355 D CA -0.291 53.930 54.000 0.370 0.000 0.900 355 D CB 0.149 41.255 40.800 0.509 0.000 1.039 355 D HN 0.176 nan 8.370 nan 0.000 0.516 356 E N 1.373 121.697 120.200 0.207 0.000 2.868 356 E HA -0.054 4.288 4.350 -0.013 0.000 0.246 356 E C 1.547 178.266 176.600 0.198 0.000 0.962 356 E CA 0.212 56.711 56.400 0.165 0.000 0.955 356 E CB 0.610 30.375 29.700 0.108 0.000 0.903 356 E HN 0.645 nan 8.360 nan 0.000 0.524 357 G N 3.796 112.803 108.800 0.345 0.000 2.545 357 G HA2 -0.356 3.596 3.960 -0.013 0.000 0.222 357 G HA3 -0.356 3.596 3.960 -0.013 0.000 0.222 357 G C 1.253 176.501 174.900 0.580 0.000 1.126 357 G CA 1.356 46.818 45.100 0.603 0.000 0.754 357 G HN 0.756 nan 8.290 nan 0.000 0.583 358 Y N 1.295 121.765 120.300 0.282 0.000 2.465 358 Y HA -0.013 4.530 4.550 -0.013 0.000 0.289 358 Y C 2.252 178.165 175.900 0.022 0.000 1.150 358 Y CA 0.803 58.967 58.100 0.107 0.000 1.293 358 Y CB -0.596 37.817 38.460 -0.078 0.000 0.977 358 Y HN 0.374 nan 8.280 nan 0.000 0.556 359 I N -3.521 116.697 120.570 -0.587 0.000 3.111 359 I HA -0.006 4.155 4.170 -0.013 0.000 0.272 359 I C 0.708 176.463 176.117 -0.603 0.000 1.268 359 I CA 0.845 61.708 61.300 -0.727 0.000 1.467 359 I CB -0.649 36.731 38.000 -1.034 0.000 1.087 359 I HN 0.059 nan 8.210 nan 0.000 0.467 360 F N 2.531 122.420 119.950 -0.102 0.000 2.693 360 F HA 0.570 5.088 4.527 -0.014 0.000 0.303 360 F C 1.224 177.008 175.800 -0.027 0.000 1.097 360 F CA 0.323 58.299 58.000 -0.041 0.000 1.330 360 F CB 0.048 39.043 39.000 -0.009 0.000 1.067 360 F HN 0.276 nan 8.300 nan 0.000 0.565 361 G N 0.018 108.846 108.800 0.047 0.000 2.428 361 G HA2 -0.148 3.804 3.960 -0.013 0.000 0.681 361 G HA3 -0.148 3.804 3.960 -0.013 0.000 0.681 361 G C -0.265 174.738 174.900 0.171 0.000 1.340 361 G CA -0.777 44.387 45.100 0.107 0.000 0.915 361 G HN -0.069 nan 8.290 nan 0.000 0.645 362 D N 0.196 120.681 120.400 0.142 0.000 2.203 362 D HA -0.127 4.505 4.640 -0.013 0.000 0.199 362 D C 2.505 178.912 176.300 0.178 0.000 0.997 362 D CA 2.226 56.299 54.000 0.122 0.000 0.863 362 D CB -0.439 40.422 40.800 0.102 0.000 0.928 362 D HN 0.886 nan 8.370 nan 0.000 0.458 363 G N -0.117 108.807 108.800 0.207 0.000 2.625 363 G HA2 -0.063 3.888 3.960 -0.013 0.000 0.214 363 G HA3 -0.063 3.888 3.960 -0.013 0.000 0.214 363 G C 1.506 176.584 174.900 0.297 0.000 1.132 363 G CA 0.859 46.099 45.100 0.234 0.000 0.782 363 G HN 0.410 nan 8.290 nan 0.000 0.538 364 G N 0.248 109.265 108.800 0.361 0.000 2.656 364 G HA2 0.164 4.116 3.960 -0.013 0.000 0.211 364 G HA3 0.164 4.116 3.960 -0.013 0.000 0.211 364 G C 0.704 175.946 174.900 0.569 0.000 1.137 364 G CA -0.514 44.919 45.100 0.555 0.000 0.802 364 G HN 0.389 nan 8.290 nan 0.000 0.527 365 I N 1.762 122.552 120.570 0.367 0.000 3.045 365 I HA 0.102 4.264 4.170 -0.013 0.000 0.306 365 I C 1.591 177.852 176.117 0.240 0.000 1.232 365 I CA 1.696 63.124 61.300 0.215 0.000 1.415 365 I CB 0.207 38.202 38.000 -0.008 0.000 1.364 365 I HN 0.352 nan 8.210 nan 0.000 0.538 366 G N 4.898 113.785 108.800 0.144 0.000 2.218 366 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.216 366 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.216 366 G C -0.005 174.717 174.900 -0.297 0.000 0.994 366 G CA -0.651 44.401 45.100 -0.080 0.000 0.637 366 G HN 0.431 nan 8.290 nan 0.000 0.505 367 F N 1.025 120.849 119.950 -0.210 0.000 2.457 367 F HA 0.826 5.345 4.527 -0.013 0.000 0.330 367 F C 0.457 175.974 175.800 -0.471 0.000 1.069 367 F CA -0.863 56.792 58.000 -0.574 0.000 1.009 367 F CB 1.241 39.337 39.000 -1.507 0.000 1.276 367 F HN -0.135 nan 8.300 nan 0.000 0.492 368 E N 0.618 120.586 120.200 -0.387 0.000 2.331 368 E HA 0.298 4.640 4.350 -0.013 0.000 0.275 368 E C -1.258 175.145 176.600 -0.329 0.000 0.895 368 E CA -0.890 55.278 56.400 -0.386 0.000 0.753 368 E CB 2.897 32.087 29.700 -0.851 0.000 1.216 368 E HN 0.467 nan 8.360 nan 0.000 0.434 369 R N 2.747 123.239 120.500 -0.014 0.000 2.265 369 R HA 0.494 4.826 4.340 -0.013 0.000 0.328 369 R C -0.480 175.943 176.300 0.205 0.000 0.969 369 R CA -0.457 55.753 56.100 0.183 0.000 0.832 369 R CB 0.792 31.276 30.300 0.308 0.000 1.139 369 R HN 0.575 nan 8.270 nan 0.000 0.457 370 I N 3.911 124.598 120.570 0.196 0.000 2.359 370 I HA 0.203 4.365 4.170 -0.013 0.000 0.294 370 I C -0.605 175.689 176.117 0.296 0.000 0.987 370 I CA -0.736 60.792 61.300 0.381 0.000 1.225 370 I CB 1.292 39.541 38.000 0.414 0.000 1.366 370 I HN 0.565 nan 8.210 nan 0.000 0.466 371 N N 7.508 126.381 118.700 0.289 0.000 2.401 371 N HA 0.165 4.897 4.740 -0.013 0.000 0.255 371 N C 0.331 175.928 175.510 0.145 0.000 1.110 371 N CA -0.010 53.194 53.050 0.256 0.000 0.949 371 N CB 1.023 39.640 38.487 0.216 0.000 1.110 371 N HN 0.691 nan 8.380 nan 0.000 0.490 372 L N 2.003 123.321 121.223 0.157 0.000 2.591 372 L HA 0.185 4.517 4.340 -0.013 0.000 0.228 372 L C 1.163 178.002 176.870 -0.052 0.000 1.133 372 L CA -0.026 54.860 54.840 0.076 0.000 0.880 372 L CB -0.075 42.065 42.059 0.134 0.000 1.033 372 L HN 0.487 nan 8.230 nan 0.000 0.450 373 A N 1.057 123.702 122.820 -0.292 0.000 3.037 373 A HA 0.634 4.946 4.320 -0.013 0.000 0.272 373 A C 0.399 177.513 177.584 -0.783 0.000 1.723 373 A CA 0.328 52.098 52.037 -0.445 0.000 1.413 373 A CB -0.701 17.725 19.000 -0.958 0.000 1.112 373 A HN 0.281 nan 8.150 nan 0.000 0.606 374 A N 2.050 124.435 122.820 -0.726 0.000 2.586 374 A HA 0.801 5.112 4.320 -0.013 0.000 0.290 374 A C -3.330 174.147 177.584 -0.179 0.000 1.086 374 A CA -1.423 50.132 52.037 -0.803 0.000 0.665 374 A CB 0.691 19.496 19.000 -0.324 0.000 1.279 374 A HN 0.272 nan 8.150 nan 0.000 0.423 375 P HA 0.196 nan 4.420 nan 0.000 0.269 375 P C 0.715 178.098 177.300 0.139 0.000 1.215 375 P CA 0.210 63.475 63.100 0.276 0.000 0.780 375 P CB 0.739 32.573 31.700 0.224 0.000 0.898 376 S N 0.755 116.539 115.700 0.140 0.000 2.419 376 S HA -0.152 4.310 4.470 -0.013 0.000 0.233 376 S C 1.872 176.500 174.600 0.047 0.000 1.016 376 S CA 1.735 59.982 58.200 0.078 0.000 0.974 376 S CB -0.805 62.437 63.200 0.070 0.000 0.786 376 S HN 0.672 nan 8.310 nan 0.000 0.492 377 S N 1.532 117.267 115.700 0.058 0.000 2.368 377 S HA -0.051 4.411 4.470 -0.013 0.000 0.224 377 S C 1.867 176.475 174.600 0.014 0.000 1.029 377 S CA 1.111 59.333 58.200 0.037 0.000 0.988 377 S CB -0.772 62.458 63.200 0.051 0.000 0.838 377 S HN 0.310 nan 8.310 nan 0.000 0.462 378 V N 2.277 122.203 119.914 0.019 0.000 2.515 378 V HA -0.088 4.024 4.120 -0.013 0.000 0.250 378 V C 2.501 178.573 176.094 -0.037 0.000 1.058 378 V CA 1.201 63.497 62.300 -0.007 0.000 1.064 378 V CB -0.772 31.047 31.823 -0.006 0.000 0.675 378 V HN 0.453 nan 8.190 nan 0.000 0.461 379 I N -0.188 120.364 120.570 -0.029 0.000 2.226 379 I HA -0.178 3.984 4.170 -0.013 0.000 0.245 379 I C 2.641 178.698 176.117 -0.101 0.000 1.100 379 I CA 1.451 62.721 61.300 -0.049 0.000 1.374 379 I CB -1.218 36.773 38.000 -0.016 0.000 1.057 379 I HN 0.378 nan 8.210 nan 0.000 0.413 380 Q N 0.778 120.532 119.800 -0.077 0.000 2.050 380 Q HA -0.206 4.126 4.340 -0.013 0.000 0.202 380 Q C 2.130 178.059 176.000 -0.119 0.000 0.980 380 Q CA 1.440 57.181 55.803 -0.102 0.000 0.840 380 Q CB -0.277 28.436 28.738 -0.041 0.000 0.898 380 Q HN 0.580 nan 8.270 nan 0.000 0.424 381 E N 0.318 120.472 120.200 -0.077 0.000 2.058 381 E HA -0.145 4.196 4.350 -0.013 0.000 0.194 381 E C 2.206 178.741 176.600 -0.108 0.000 0.997 381 E CA 1.395 57.753 56.400 -0.070 0.000 0.801 381 E CB 0.015 29.689 29.700 -0.043 0.000 0.746 381 E HN 0.174 nan 8.360 nan 0.000 0.450 382 S N 0.788 116.411 115.700 -0.128 0.000 2.368 382 S HA -0.126 4.336 4.470 -0.013 0.000 0.225 382 S C 2.014 176.480 174.600 -0.223 0.000 1.030 382 S CA 0.818 58.924 58.200 -0.157 0.000 0.999 382 S CB -0.186 62.931 63.200 -0.140 0.000 0.844 382 S HN 0.182 nan 8.310 nan 0.000 0.459 383 L N 1.041 122.053 121.223 -0.353 0.000 2.027 383 L HA -0.109 4.223 4.340 -0.013 0.000 0.206 383 L C 2.751 179.300 176.870 -0.536 0.000 1.074 383 L CA 1.336 55.728 54.840 -0.745 0.000 0.745 383 L CB -0.579 40.706 42.059 -1.289 0.000 0.898 383 L HN 0.246 nan 8.230 nan 0.000 0.433 384 E N 0.703 120.739 120.200 -0.273 0.000 2.118 384 E HA -0.256 4.086 4.350 -0.013 0.000 0.195 384 E C 2.219 178.827 176.600 0.015 0.000 0.992 384 E CA 1.416 57.797 56.400 -0.032 0.000 0.804 384 E CB -0.116 29.575 29.700 -0.015 0.000 0.741 384 E HN 0.167 nan 8.360 nan 0.000 0.458 385 R N -0.506 119.966 120.500 -0.047 0.000 2.081 385 R HA -0.116 4.216 4.340 -0.013 0.000 0.235 385 R C 2.364 178.657 176.300 -0.013 0.000 1.131 385 R CA 1.377 57.452 56.100 -0.041 0.000 0.960 385 R CB -0.348 29.900 30.300 -0.087 0.000 0.856 385 R HN 0.314 nan 8.270 nan 0.000 0.436 386 L N 1.252 122.477 121.223 0.003 0.000 2.109 386 L HA -0.099 4.233 4.340 -0.013 0.000 0.207 386 L C 1.807 178.828 176.870 0.251 0.000 1.086 386 L CA 1.766 56.671 54.840 0.108 0.000 0.760 386 L CB -0.733 41.435 42.059 0.182 0.000 0.910 386 L HN 0.135 nan 8.230 nan 0.000 0.437 387 N N 0.166 119.087 118.700 0.368 0.000 2.037 387 N HA -0.264 4.468 4.740 -0.013 0.000 0.196 387 N C 1.786 177.494 175.510 0.330 0.000 1.034 387 N CA 2.088 55.464 53.050 0.543 0.000 0.861 387 N CB -0.092 38.730 38.487 0.558 0.000 1.039 387 N HN 0.402 nan 8.380 nan 0.000 0.427 388 K N -0.278 120.241 120.400 0.198 0.000 2.057 388 K HA -0.008 4.303 4.320 -0.013 0.000 0.206 388 K C 2.085 178.758 176.600 0.121 0.000 1.050 388 K CA 1.192 57.558 56.287 0.133 0.000 0.935 388 K CB -0.270 32.274 32.500 0.073 0.000 0.715 388 K HN 0.259 nan 8.250 nan 0.000 0.439 389 A N 1.680 124.555 122.820 0.092 0.000 1.933 389 A HA -0.136 4.176 4.320 -0.013 0.000 0.218 389 A C 2.150 179.917 177.584 0.305 0.000 1.175 389 A CA 1.263 53.346 52.037 0.077 0.000 0.628 389 A CB -0.621 18.287 19.000 -0.154 0.000 0.814 389 A HN 0.150 nan 8.150 nan 0.000 0.444 390 L N -0.934 120.453 121.223 0.273 0.000 2.056 390 L HA -0.182 4.150 4.340 -0.013 0.000 0.207 390 L C 2.576 179.529 176.870 0.139 0.000 1.078 390 L CA 1.681 56.611 54.840 0.150 0.000 0.749 390 L CB -0.461 41.417 42.059 -0.301 0.000 0.901 390 L HN 0.366 nan 8.230 nan 0.000 0.433 391 K N -0.159 120.361 120.400 0.199 0.000 2.097 391 K HA -0.161 4.151 4.320 -0.013 0.000 0.206 391 K C 1.672 178.349 176.600 0.129 0.000 1.049 391 K CA 1.378 57.776 56.287 0.185 0.000 0.933 391 K CB -0.147 32.459 32.500 0.177 0.000 0.717 391 K HN 0.223 nan 8.250 nan 0.000 0.442 392 D N 0.953 121.431 120.400 0.130 0.000 2.144 392 D HA -0.130 4.502 4.640 -0.013 0.000 0.200 392 D C 1.671 178.042 176.300 0.118 0.000 0.978 392 D CA 0.719 54.783 54.000 0.107 0.000 0.833 392 D CB -0.075 40.781 40.800 0.094 0.000 0.961 392 D HN 0.008 nan 8.370 nan 0.000 0.470 393 L N 0.017 121.338 121.223 0.163 0.000 2.376 393 L HA 0.000 4.332 4.340 -0.013 0.000 0.219 393 L C 0.356 177.257 176.870 0.052 0.000 1.133 393 L CA 0.772 55.685 54.840 0.121 0.000 0.816 393 L CB -0.386 41.720 42.059 0.079 0.000 0.933 393 L HN -0.124 nan 8.230 nan 0.000 0.449 394 K N 0.000 120.442 120.400 0.069 0.000 2.780 394 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 394 K CA 0.000 56.320 56.287 0.056 0.000 0.838 394 K CB 0.000 32.521 32.500 0.035 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543