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 2zb0_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.634 176.600 0.056 0.000 1.382 4 E CA 0.000 56.422 56.400 0.036 0.000 0.976 4 E CB 0.000 29.712 29.700 0.020 0.000 0.812 5 R N 3.796 124.343 120.500 0.079 0.000 2.316 5 R HA 0.280 4.618 4.340 -0.002 0.000 0.314 5 R C -1.752 174.617 176.300 0.114 0.000 1.069 5 R CA -0.971 55.210 56.100 0.135 0.000 0.959 5 R CB 0.431 30.827 30.300 0.160 0.000 0.987 5 R HN 0.186 nan 8.270 nan 0.000 0.446 6 P HA 0.036 nan 4.420 nan 0.000 0.271 6 P C -0.719 176.609 177.300 0.046 0.000 1.244 6 P CA -0.193 62.881 63.100 -0.045 0.000 0.793 6 P CB 0.489 32.035 31.700 -0.257 0.000 0.984 7 T N 1.387 115.936 114.554 -0.009 0.000 2.869 7 T HA 0.346 4.694 4.350 -0.002 0.000 0.295 7 T C -0.010 174.706 174.700 0.026 0.000 0.987 7 T CA 0.273 62.430 62.100 0.095 0.000 1.109 7 T CB -0.218 68.683 68.868 0.054 0.000 0.932 7 T HN 0.110 nan 8.240 nan 0.000 0.518 8 F N 2.469 122.440 119.950 0.035 0.000 2.432 8 F HA 0.593 5.119 4.527 -0.002 0.000 0.329 8 F C 0.029 175.920 175.800 0.152 0.000 1.076 8 F CA -1.100 56.923 58.000 0.038 0.000 1.018 8 F CB 1.106 40.095 39.000 -0.017 0.000 1.201 8 F HN 0.576 nan 8.300 nan 0.000 0.489 9 Y N -0.628 119.758 120.300 0.143 0.000 2.605 9 Y HA 0.786 5.335 4.550 -0.002 0.000 0.343 9 Y C -1.047 174.944 175.900 0.151 0.000 1.036 9 Y CA -1.963 56.208 58.100 0.119 0.000 1.065 9 Y CB 1.151 39.649 38.460 0.064 0.000 1.288 9 Y HN 0.557 nan 8.280 nan 0.000 0.481 10 R N 1.882 122.467 120.500 0.142 0.000 2.589 10 R HA 0.532 4.870 4.340 -0.002 0.000 0.293 10 R C -1.394 174.975 176.300 0.116 0.000 0.963 10 R CA -0.741 55.413 56.100 0.090 0.000 0.905 10 R CB 1.541 31.916 30.300 0.125 0.000 1.144 10 R HN 0.988 nan 8.270 nan 0.000 0.459 11 Q N 1.321 121.189 119.800 0.114 0.000 2.426 11 Q HA 0.239 4.578 4.340 -0.002 0.000 0.278 11 Q C -1.647 174.461 176.000 0.180 0.000 1.007 11 Q CA -0.987 54.900 55.803 0.141 0.000 0.850 11 Q CB 1.828 30.645 28.738 0.130 0.000 1.427 11 Q HN 0.523 nan 8.270 nan 0.000 0.391 12 E N 2.359 122.645 120.200 0.144 0.000 2.167 12 E HA 0.420 4.768 4.350 -0.002 0.000 0.284 12 E C -1.422 175.244 176.600 0.110 0.000 1.016 12 E CA -0.445 56.047 56.400 0.153 0.000 0.817 12 E CB 0.764 30.530 29.700 0.111 0.000 1.080 12 E HN 0.535 nan 8.360 nan 0.000 0.397 13 L N 5.164 126.466 121.223 0.132 0.000 2.342 13 L HA 0.340 4.679 4.340 -0.002 0.000 0.276 13 L C -0.667 176.252 176.870 0.080 0.000 0.997 13 L CA -0.785 54.060 54.840 0.007 0.000 0.838 13 L CB 1.326 43.228 42.059 -0.261 0.000 1.224 13 L HN 0.619 nan 8.230 nan 0.000 0.416 14 N N 3.356 122.088 118.700 0.053 0.000 2.641 14 N HA -0.221 4.518 4.740 -0.002 0.000 0.267 14 N C 0.228 175.793 175.510 0.092 0.000 1.087 14 N CA 0.751 53.839 53.050 0.064 0.000 0.731 14 N CB -0.789 37.733 38.487 0.059 0.000 0.886 14 N HN 0.652 nan 8.380 nan 0.000 0.547 15 K N -2.468 117.982 120.400 0.083 0.000 2.905 15 K HA -0.252 4.066 4.320 -0.002 0.000 0.256 15 K C -0.559 176.099 176.600 0.096 0.000 1.008 15 K CA 1.686 58.019 56.287 0.078 0.000 0.752 15 K CB -1.054 31.477 32.500 0.051 0.000 1.216 15 K HN 0.531 nan 8.250 nan 0.000 0.479 16 T N 0.480 115.130 114.554 0.160 0.000 2.824 16 T HA 0.496 4.845 4.350 -0.002 0.000 0.282 16 T C 0.192 175.060 174.700 0.280 0.000 0.993 16 T CA -0.711 61.498 62.100 0.183 0.000 0.967 16 T CB 1.367 70.384 68.868 0.249 0.000 0.960 16 T HN 0.077 nan 8.240 nan 0.000 0.441 17 I N 3.001 123.667 120.570 0.159 0.000 2.396 17 I HA 0.226 4.395 4.170 -0.002 0.000 0.289 17 I C -0.696 175.542 176.117 0.202 0.000 1.056 17 I CA -0.292 61.126 61.300 0.196 0.000 1.365 17 I CB 0.616 38.684 38.000 0.115 0.000 1.407 17 I HN 0.555 nan 8.210 nan 0.000 0.509 18 W N 5.965 127.331 121.300 0.110 0.000 2.376 18 W HA 0.402 5.061 4.660 -0.002 0.000 0.312 18 W C 0.138 176.692 176.519 0.058 0.000 1.060 18 W CA -0.537 56.910 57.345 0.170 0.000 1.221 18 W CB 0.903 30.436 29.460 0.121 0.000 1.281 18 W HN 0.361 nan 8.180 nan 0.000 0.456 19 E N 3.517 123.850 120.200 0.221 0.000 2.149 19 E HA 0.474 4.823 4.350 -0.002 0.000 0.255 19 E C -1.145 175.482 176.600 0.045 0.000 0.888 19 E CA -0.510 55.952 56.400 0.103 0.000 0.742 19 E CB 0.865 30.652 29.700 0.145 0.000 1.164 19 E HN 0.342 nan 8.360 nan 0.000 0.422 20 V N 1.345 121.191 119.914 -0.113 0.000 2.962 20 V HA 0.715 4.833 4.120 -0.002 0.000 0.313 20 V C -2.764 172.977 176.094 -0.589 0.000 1.099 20 V CA -2.918 59.160 62.300 -0.369 0.000 0.971 20 V CB 1.598 33.309 31.823 -0.187 0.000 1.028 20 V HN 0.492 nan 8.190 nan 0.000 0.430 21 P HA 0.150 nan 4.420 nan 0.000 0.267 21 P C 0.640 177.791 177.300 -0.247 0.000 1.200 21 P CA 0.287 62.849 63.100 -0.896 0.000 0.772 21 P CB 0.442 31.576 31.700 -0.942 0.000 0.855 22 E N 2.434 122.551 120.200 -0.139 0.000 2.171 22 E HA -0.285 4.064 4.350 -0.002 0.000 0.197 22 E C 1.912 178.434 176.600 -0.130 0.000 0.997 22 E CA 1.066 57.440 56.400 -0.044 0.000 0.810 22 E CB -0.193 29.430 29.700 -0.128 0.000 0.738 22 E HN 0.501 nan 8.360 nan 0.000 0.467 23 R N 0.593 120.909 120.500 -0.306 0.000 2.139 23 R HA -0.157 4.181 4.340 -0.002 0.000 0.243 23 R C 0.187 176.234 176.300 -0.423 0.000 1.145 23 R CA 1.031 56.876 56.100 -0.425 0.000 0.976 23 R CB -0.630 29.293 30.300 -0.628 0.000 0.866 23 R HN 0.092 nan 8.270 nan 0.000 0.449 24 Y N 2.151 122.422 120.300 -0.048 0.000 2.404 24 Y HA 0.282 4.831 4.550 -0.002 0.000 0.344 24 Y C 0.353 176.340 175.900 0.145 0.000 0.995 24 Y CA -0.489 57.622 58.100 0.019 0.000 1.201 24 Y CB 0.803 39.267 38.460 0.007 0.000 1.151 24 Y HN 0.034 nan 8.280 nan 0.000 0.517 25 Q N 1.810 121.775 119.800 0.274 0.000 2.399 25 Q HA 0.348 4.687 4.340 -0.002 0.000 0.276 25 Q C -0.269 175.870 176.000 0.232 0.000 1.098 25 Q CA -0.943 55.006 55.803 0.243 0.000 0.827 25 Q CB 1.838 30.687 28.738 0.184 0.000 1.386 25 Q HN 0.721 nan 8.270 nan 0.000 0.443 26 N N 0.210 119.011 118.700 0.168 0.000 2.738 26 N HA -0.191 4.548 4.740 -0.002 0.000 0.249 26 N C -0.911 174.645 175.510 0.077 0.000 1.047 26 N CA 0.363 53.477 53.050 0.107 0.000 0.707 26 N CB -1.506 37.037 38.487 0.093 0.000 0.937 26 N HN 0.378 nan 8.380 nan 0.000 0.545 27 L N 0.272 121.531 121.223 0.061 0.000 2.455 27 L HA 0.247 4.586 4.340 -0.002 0.000 0.272 27 L C 0.916 177.720 176.870 -0.110 0.000 1.174 27 L CA 0.861 55.670 54.840 -0.051 0.000 0.869 27 L CB 1.087 43.071 42.059 -0.126 0.000 1.130 27 L HN 0.260 nan 8.230 nan 0.000 0.474 28 S N 4.497 120.110 115.700 -0.145 0.000 2.677 28 S HA 0.611 5.080 4.470 -0.002 0.000 0.283 28 S C -2.717 171.785 174.600 -0.164 0.000 1.159 28 S CA -1.373 56.752 58.200 -0.125 0.000 1.001 28 S CB 1.398 64.564 63.200 -0.057 0.000 1.032 28 S HN 0.236 nan 8.310 nan 0.000 0.487 29 P HA 0.134 nan 4.420 nan 0.000 0.265 29 P C -0.004 177.250 177.300 -0.077 0.000 1.193 29 P CA -0.042 62.967 63.100 -0.153 0.000 0.765 29 P CB 0.985 32.625 31.700 -0.101 0.000 0.823 30 V N 1.914 121.797 119.914 -0.052 0.000 3.426 30 V HA 0.482 4.600 4.120 -0.002 0.000 0.279 30 V C 0.412 176.507 176.094 0.000 0.000 1.544 30 V CA 0.892 63.179 62.300 -0.021 0.000 1.017 30 V CB 0.495 32.308 31.823 -0.017 0.000 0.821 30 V HN 0.801 nan 8.190 nan 0.000 0.432 31 G N -0.745 108.063 108.800 0.013 0.000 2.489 31 G HA2 0.523 4.481 3.960 -0.002 0.000 0.291 31 G HA3 0.523 4.481 3.960 -0.002 0.000 0.291 31 G C -1.488 173.440 174.900 0.047 0.000 1.487 31 G CA 0.349 45.464 45.100 0.025 0.000 0.795 31 G HN 0.278 nan 8.290 nan 0.000 0.513 32 S N -1.141 114.581 115.700 0.036 0.000 2.535 32 S HA 0.912 5.381 4.470 -0.002 0.000 0.272 32 S C -0.077 174.531 174.600 0.015 0.000 1.149 32 S CA 0.632 58.856 58.200 0.040 0.000 0.888 32 S CB 1.422 64.650 63.200 0.047 0.000 1.110 32 S HN 2.353 nan 8.310 nan 0.000 0.463 33 G N 1.098 109.899 108.800 0.001 0.000 2.561 33 G HA2 0.623 4.582 3.960 -0.002 0.000 0.310 33 G HA3 0.623 4.582 3.960 -0.002 0.000 0.310 33 G C 0.381 175.263 174.900 -0.030 0.000 1.292 33 G CA 0.054 45.145 45.100 -0.016 0.000 0.811 33 G HN 1.252 nan 8.290 nan 0.000 0.482 34 A N -1.617 121.180 122.820 -0.040 0.000 2.168 34 A HA 0.374 4.692 4.320 -0.002 0.000 0.215 34 A C 2.247 179.785 177.584 -0.077 0.000 1.152 34 A CA 2.367 54.377 52.037 -0.046 0.000 0.716 34 A CB -1.125 17.850 19.000 -0.041 0.000 0.794 34 A HN 1.771 nan 8.150 nan 0.000 0.465 35 Y N -0.781 119.464 120.300 -0.090 0.000 2.184 35 Y HA 0.340 4.889 4.550 -0.002 0.000 0.290 35 Y C 1.377 177.202 175.900 -0.124 0.000 1.129 35 Y CA 1.087 59.117 58.100 -0.118 0.000 1.144 35 Y CB -0.658 37.741 38.460 -0.100 0.000 0.995 35 Y HN 1.067 nan 8.280 nan 0.000 0.513 36 G N -2.002 106.741 108.800 -0.095 0.000 2.339 36 G HA2 0.425 4.383 3.960 -0.002 0.000 0.302 36 G HA3 0.425 4.383 3.960 -0.002 0.000 0.302 36 G C -1.224 173.658 174.900 -0.030 0.000 1.425 36 G CA -0.271 44.763 45.100 -0.110 0.000 0.899 36 G HN 0.635 nan 8.290 nan 0.000 0.619 37 S N -1.265 114.442 115.700 0.010 0.000 2.584 37 S HA 0.689 5.158 4.470 -0.002 0.000 0.273 37 S C 0.142 174.935 174.600 0.320 0.000 1.311 37 S CA -0.494 57.825 58.200 0.198 0.000 1.034 37 S CB 1.571 65.006 63.200 0.392 0.000 0.939 37 S HN 0.936 nan 8.310 nan 0.000 0.513 38 V N 1.809 121.885 119.914 0.270 0.000 2.588 38 V HA 0.460 4.579 4.120 -0.002 0.000 0.304 38 V C -0.426 175.706 176.094 0.064 0.000 1.042 38 V CA -0.697 61.735 62.300 0.220 0.000 0.877 38 V CB 1.487 33.369 31.823 0.098 0.000 0.996 38 V HN 0.991 nan 8.190 nan 0.000 0.425 39 C N 3.305 122.583 119.300 -0.036 0.000 2.507 39 C HA 0.861 5.320 4.460 -0.002 0.000 0.319 39 C C 0.733 175.670 174.990 -0.089 0.000 1.208 39 C CA -0.754 58.120 59.018 -0.240 0.000 1.619 39 C CB 1.362 28.702 27.740 -0.667 0.000 2.230 39 C HN 1.031 nan 8.230 nan 0.000 0.492 40 A N 2.095 124.874 122.820 -0.068 0.000 2.340 40 A HA 0.842 5.160 4.320 -0.002 0.000 0.268 40 A C 0.017 177.605 177.584 0.006 0.000 1.100 40 A CA 0.184 52.218 52.037 -0.006 0.000 0.803 40 A CB 0.389 19.394 19.000 0.009 0.000 1.043 40 A HN 1.543 nan 8.150 nan 0.000 0.488 41 A N 0.739 123.602 122.820 0.071 0.000 2.602 41 A HA 0.706 5.024 4.320 -0.002 0.000 0.290 41 A C -1.446 176.285 177.584 0.245 0.000 1.114 41 A CA -0.459 51.663 52.037 0.142 0.000 0.683 41 A CB 0.827 19.912 19.000 0.142 0.000 1.281 41 A HN 1.435 nan 8.150 nan 0.000 0.416 42 F N 1.355 121.376 119.950 0.120 0.000 2.426 42 F HA 0.531 5.056 4.527 -0.002 0.000 0.348 42 F C -0.372 175.514 175.800 0.142 0.000 1.124 42 F CA -0.892 57.172 58.000 0.107 0.000 1.008 42 F CB 1.344 40.379 39.000 0.058 0.000 1.139 42 F HN 0.527 nan 8.300 nan 0.000 0.452 43 D N 4.066 124.181 120.400 -0.475 0.000 2.393 43 D HA 0.091 4.729 4.640 -0.002 0.000 0.232 43 D C 1.245 177.051 176.300 -0.824 0.000 1.192 43 D CA 0.075 53.816 54.000 -0.432 0.000 0.882 43 D CB 1.039 41.755 40.800 -0.140 0.000 1.038 43 D HN 0.671 nan 8.370 nan 0.000 0.499 44 T N 1.038 115.230 114.554 -0.603 0.000 3.007 44 T HA -0.173 4.175 4.350 -0.002 0.000 0.270 44 T C 1.624 176.156 174.700 -0.281 0.000 1.107 44 T CA 0.937 62.801 62.100 -0.393 0.000 1.118 44 T CB 0.028 68.829 68.868 -0.112 0.000 0.889 44 T HN 0.381 nan 8.240 nan 0.000 0.506 45 K N 1.460 121.672 120.400 -0.312 0.000 2.116 45 K HA -0.045 4.274 4.320 -0.002 0.000 0.203 45 K C 2.264 178.767 176.600 -0.162 0.000 1.052 45 K CA 1.528 57.686 56.287 -0.214 0.000 0.952 45 K CB -0.089 32.271 32.500 -0.234 0.000 0.729 45 K HN 0.539 nan 8.250 nan 0.000 0.446 46 T N -4.110 110.330 114.554 -0.191 0.000 3.001 46 T HA 0.231 4.580 4.350 -0.002 0.000 0.251 46 T C 1.268 175.904 174.700 -0.106 0.000 1.040 46 T CA 0.339 62.371 62.100 -0.114 0.000 0.985 46 T CB 0.580 69.399 68.868 -0.081 0.000 1.011 46 T HN 0.328 nan 8.240 nan 0.000 0.509 47 G N 1.605 110.267 108.800 -0.230 0.000 2.155 47 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.257 47 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.257 47 G C -0.100 174.779 174.900 -0.036 0.000 0.983 47 G CA 0.353 45.375 45.100 -0.130 0.000 0.676 47 G HN 0.642 nan 8.290 nan 0.000 0.528 48 L N 0.161 121.299 121.223 -0.141 0.000 2.312 48 L HA 0.499 4.838 4.340 -0.002 0.000 0.281 48 L C 1.225 178.129 176.870 0.057 0.000 1.070 48 L CA -1.004 53.853 54.840 0.029 0.000 0.805 48 L CB 0.995 43.074 42.059 0.034 0.000 1.174 48 L HN 0.061 nan 8.230 nan 0.000 0.434 49 R N 2.307 122.933 120.500 0.209 0.000 2.370 49 R HA 0.330 4.669 4.340 -0.002 0.000 0.309 49 R C -0.579 175.808 176.300 0.146 0.000 1.059 49 R CA -0.245 55.988 56.100 0.222 0.000 0.981 49 R CB 0.775 31.201 30.300 0.209 0.000 0.972 49 R HN 0.498 nan 8.270 nan 0.000 0.437 50 V N -0.614 119.370 119.914 0.117 0.000 2.960 50 V HA 0.857 4.976 4.120 -0.002 0.000 0.315 50 V C -0.335 175.790 176.094 0.051 0.000 1.087 50 V CA -1.242 61.097 62.300 0.066 0.000 0.982 50 V CB 2.004 33.851 31.823 0.041 0.000 1.039 50 V HN 0.765 nan 8.190 nan 0.000 0.437 51 A N 2.555 125.395 122.820 0.033 0.000 2.276 51 A HA 0.812 5.131 4.320 -0.002 0.000 0.316 51 A C -0.490 177.102 177.584 0.014 0.000 1.229 51 A CA -0.610 51.445 52.037 0.030 0.000 0.851 51 A CB 1.133 20.157 19.000 0.040 0.000 1.165 51 A HN 1.325 nan 8.150 nan 0.000 0.513 52 V N 3.436 123.382 119.914 0.053 0.000 2.357 52 V HA 0.365 4.483 4.120 -0.002 0.000 0.284 52 V C 0.200 176.459 176.094 0.275 0.000 1.018 52 V CA -0.611 61.767 62.300 0.131 0.000 0.841 52 V CB 1.299 33.257 31.823 0.224 0.000 0.991 52 V HN 0.874 nan 8.190 nan 0.000 0.437 53 K N 4.550 125.020 120.400 0.117 0.000 2.265 53 K HA 0.401 4.720 4.320 -0.002 0.000 0.267 53 K C -0.373 176.114 176.600 -0.190 0.000 0.994 53 K CA -0.675 55.641 56.287 0.048 0.000 0.860 53 K CB 1.065 33.541 32.500 -0.039 0.000 1.099 53 K HN 0.623 nan 8.250 nan 0.000 0.448 54 K N 6.427 126.583 120.400 -0.407 0.000 2.267 54 K HA 0.197 4.516 4.320 -0.002 0.000 0.282 54 K C -0.247 175.997 176.600 -0.594 0.000 1.078 54 K CA -0.475 55.251 56.287 -0.934 0.000 0.903 54 K CB 0.498 32.067 32.500 -1.552 0.000 1.111 54 K HN 0.611 nan 8.250 nan 0.000 0.475 55 L N 2.776 123.665 121.223 -0.557 0.000 2.490 55 L HA -0.005 4.333 4.340 -0.002 0.000 0.274 55 L C 0.713 177.350 176.870 -0.389 0.000 1.201 55 L CA 0.074 54.671 54.840 -0.405 0.000 0.869 55 L CB 1.001 42.825 42.059 -0.392 0.000 1.123 55 L HN 0.616 nan 8.230 nan 0.000 0.484 56 S N 4.336 119.874 115.700 -0.271 0.000 2.448 56 S HA 0.198 4.667 4.470 -0.002 0.000 0.279 56 S C 0.369 174.863 174.600 -0.177 0.000 1.195 56 S CA -0.520 57.556 58.200 -0.207 0.000 1.051 56 S CB -0.075 63.051 63.200 -0.124 0.000 0.948 56 S HN 0.628 nan 8.310 nan 0.000 0.493 57 R N 3.428 123.801 120.500 -0.212 0.000 3.038 57 R HA -0.119 4.220 4.340 -0.002 0.000 0.242 57 R C -1.965 174.189 176.300 -0.243 0.000 0.866 57 R CA 0.528 56.502 56.100 -0.210 0.000 0.601 57 R CB -1.264 28.925 30.300 -0.185 0.000 1.107 57 R HN 0.603 nan 8.270 nan 0.000 0.492 58 P HA -0.153 nan 4.420 nan 0.000 0.222 58 P C 0.344 177.192 177.300 -0.753 0.000 1.147 58 P CA 1.396 64.064 63.100 -0.721 0.000 0.790 58 P CB 0.134 31.094 31.700 -1.232 0.000 0.780 59 F N -0.953 118.943 119.950 -0.090 0.000 2.805 59 F HA 0.352 4.877 4.527 -0.002 0.000 0.317 59 F C 2.193 177.948 175.800 -0.074 0.000 1.146 59 F CA -0.743 57.220 58.000 -0.062 0.000 1.265 59 F CB -0.653 38.287 39.000 -0.100 0.000 0.992 59 F HN -0.144 nan 8.300 nan 0.000 0.511 60 Q N 1.124 120.893 119.800 -0.050 0.000 2.124 60 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 60 Q C 0.724 176.658 176.000 -0.111 0.000 0.977 60 Q CA 1.519 57.227 55.803 -0.159 0.000 0.850 60 Q CB 0.343 28.834 28.738 -0.412 0.000 0.901 60 Q HN 0.451 nan 8.270 nan 0.000 0.429 61 S N -2.589 113.075 115.700 -0.059 0.000 2.720 61 S HA 0.335 4.804 4.470 -0.002 0.000 0.287 61 S C 0.795 175.462 174.600 0.112 0.000 1.168 61 S CA -0.842 57.370 58.200 0.020 0.000 0.832 61 S CB 0.232 63.434 63.200 0.003 0.000 1.166 61 S HN 0.222 nan 8.310 nan 0.000 0.493 62 I N 0.688 121.330 120.570 0.120 0.000 2.127 62 I HA -0.165 4.003 4.170 -0.002 0.000 0.241 62 I C 2.145 178.301 176.117 0.066 0.000 1.075 62 I CA 1.519 62.918 61.300 0.165 0.000 1.334 62 I CB -0.539 37.571 38.000 0.182 0.000 1.040 62 I HN 0.595 nan 8.210 nan 0.000 0.405 63 I N -0.043 120.562 120.570 0.058 0.000 2.151 63 I HA -0.375 3.793 4.170 -0.002 0.000 0.243 63 I C 2.606 178.708 176.117 -0.025 0.000 1.080 63 I CA 1.659 62.960 61.300 0.002 0.000 1.339 63 I CB -0.687 37.336 38.000 0.038 0.000 1.039 63 I HN 0.272 nan 8.210 nan 0.000 0.409 64 H N 0.078 119.099 119.070 -0.082 0.000 2.353 64 H HA -0.103 4.452 4.556 -0.002 0.000 0.300 64 H C 2.351 177.610 175.328 -0.116 0.000 1.090 64 H CA 1.346 57.327 56.048 -0.112 0.000 1.327 64 H CB 0.034 29.729 29.762 -0.111 0.000 1.383 64 H HN 0.407 nan 8.280 nan 0.000 0.508 65 A N 1.311 124.199 122.820 0.113 0.000 1.902 65 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 65 A C 2.329 179.884 177.584 -0.049 0.000 1.181 65 A CA 1.652 53.825 52.037 0.227 0.000 0.623 65 A CB -0.395 18.869 19.000 0.440 0.000 0.818 65 A HN 0.288 nan 8.150 nan 0.000 0.443 66 K N -0.612 119.498 120.400 -0.484 0.000 2.057 66 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 66 K C 2.361 178.752 176.600 -0.348 0.000 1.049 66 K CA 1.341 57.062 56.287 -0.942 0.000 0.931 66 K CB -0.202 31.645 32.500 -1.089 0.000 0.714 66 K HN 0.399 nan 8.250 nan 0.000 0.440 67 R N -0.003 120.361 120.500 -0.226 0.000 2.091 67 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 67 R C 1.910 178.135 176.300 -0.126 0.000 1.136 67 R CA 2.041 58.046 56.100 -0.157 0.000 0.959 67 R CB -0.312 29.858 30.300 -0.216 0.000 0.856 67 R HN 0.266 nan 8.270 nan 0.000 0.437 68 T N -0.016 114.467 114.554 -0.119 0.000 2.708 68 T HA -0.200 4.149 4.350 -0.002 0.000 0.266 68 T C 1.384 176.093 174.700 0.014 0.000 1.037 68 T CA 1.531 63.573 62.100 -0.097 0.000 1.146 68 T CB -0.504 68.254 68.868 -0.183 0.000 0.865 68 T HN 0.355 nan 8.240 nan 0.000 0.435 69 Y N 2.289 122.561 120.300 -0.047 0.000 2.128 69 Y HA -0.165 4.384 4.550 -0.002 0.000 0.284 69 Y C 2.694 178.468 175.900 -0.210 0.000 1.154 69 Y CA 1.602 59.656 58.100 -0.076 0.000 1.149 69 Y CB -0.313 38.114 38.460 -0.055 0.000 0.976 69 Y HN -0.010 nan 8.280 nan 0.000 0.505 70 R N 0.430 120.815 120.500 -0.193 0.000 2.083 70 R HA -0.259 4.079 4.340 -0.002 0.000 0.237 70 R C 2.378 178.619 176.300 -0.098 0.000 1.137 70 R CA 2.146 58.199 56.100 -0.079 0.000 0.951 70 R CB -0.495 29.901 30.300 0.161 0.000 0.851 70 R HN 0.598 nan 8.270 nan 0.000 0.434 71 E N 0.041 120.177 120.200 -0.106 0.000 2.072 71 E HA -0.211 4.137 4.350 -0.002 0.000 0.191 71 E C 2.006 178.524 176.600 -0.136 0.000 0.985 71 E CA 1.178 57.511 56.400 -0.113 0.000 0.801 71 E CB -0.135 29.497 29.700 -0.115 0.000 0.750 71 E HN 0.311 nan 8.360 nan 0.000 0.452 72 L N 1.206 122.338 121.223 -0.150 0.000 2.056 72 L HA -0.102 4.236 4.340 -0.002 0.000 0.207 72 L C 2.247 179.024 176.870 -0.155 0.000 1.078 72 L CA 1.592 56.352 54.840 -0.135 0.000 0.749 72 L CB -0.447 41.563 42.059 -0.081 0.000 0.901 72 L HN 0.041 nan 8.230 nan 0.000 0.433 73 R N -0.494 119.829 120.500 -0.294 0.000 2.091 73 R HA -0.165 4.173 4.340 -0.002 0.000 0.238 73 R C 2.253 178.561 176.300 0.013 0.000 1.136 73 R CA 1.783 57.760 56.100 -0.204 0.000 0.959 73 R CB -1.246 28.781 30.300 -0.455 0.000 0.856 73 R HN 0.378 nan 8.270 nan 0.000 0.437 74 L N 0.904 122.095 121.223 -0.054 0.000 2.027 74 L HA -0.106 4.232 4.340 -0.002 0.000 0.206 74 L C 2.330 179.072 176.870 -0.213 0.000 1.074 74 L CA 1.429 56.148 54.840 -0.201 0.000 0.745 74 L CB -0.369 41.529 42.059 -0.267 0.000 0.898 74 L HN 0.076 nan 8.230 nan 0.000 0.433 75 L N -0.837 120.293 121.223 -0.155 0.000 2.083 75 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 75 L C 2.530 179.403 176.870 0.005 0.000 1.083 75 L CA 1.300 56.081 54.840 -0.099 0.000 0.752 75 L CB -0.565 41.442 42.059 -0.088 0.000 0.899 75 L HN 0.227 nan 8.230 nan 0.000 0.433 76 K N -1.059 119.374 120.400 0.054 0.000 2.209 76 K HA -0.221 4.098 4.320 -0.002 0.000 0.204 76 K C 2.026 178.717 176.600 0.152 0.000 1.048 76 K CA 1.227 57.611 56.287 0.162 0.000 0.940 76 K CB -0.133 32.475 32.500 0.182 0.000 0.729 76 K HN 0.286 nan 8.250 nan 0.000 0.451 77 H N -0.092 118.978 119.070 0.001 0.000 2.415 77 H HA 0.118 4.673 4.556 -0.002 0.000 0.297 77 H C 0.211 175.561 175.328 0.036 0.000 1.048 77 H CA 0.600 56.643 56.048 -0.008 0.000 1.365 77 H CB 0.325 29.976 29.762 -0.184 0.000 1.421 77 H HN -0.089 nan 8.280 nan 0.000 0.533 78 M N 1.873 121.498 119.600 0.041 0.000 2.220 78 M HA 0.132 4.610 4.480 -0.002 0.000 0.343 78 M C -0.661 175.667 176.300 0.047 0.000 1.470 78 M CA 0.688 56.054 55.300 0.109 0.000 1.161 78 M CB 0.430 33.052 32.600 0.037 0.000 1.737 78 M HN 0.149 nan 8.290 nan 0.000 0.464 79 K N 3.151 123.568 120.400 0.027 0.000 2.646 79 K HA 0.345 4.663 4.320 -0.002 0.000 0.210 79 K C -0.970 175.466 176.600 -0.273 0.000 1.020 79 K CA -0.353 55.891 56.287 -0.072 0.000 1.040 79 K CB 1.135 33.624 32.500 -0.019 0.000 1.253 79 K HN 0.542 nan 8.250 nan 0.000 0.532 80 H N 1.062 119.873 119.070 -0.433 0.000 3.086 80 H HA 0.098 4.653 4.556 -0.002 0.000 0.353 80 H C -0.004 175.157 175.328 -0.278 0.000 1.134 80 H CA -0.322 55.398 56.048 -0.547 0.000 1.248 80 H CB 1.534 30.617 29.762 -1.131 0.000 1.878 80 H HN 0.444 nan 8.280 nan 0.000 0.527 81 E N 2.237 122.199 120.200 -0.398 0.000 2.171 81 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 81 E C 0.261 176.857 176.600 -0.006 0.000 0.997 81 E CA 1.528 57.825 56.400 -0.171 0.000 0.810 81 E CB 0.143 29.715 29.700 -0.213 0.000 0.738 81 E HN 0.514 nan 8.360 nan 0.000 0.467 82 N N -0.225 118.614 118.700 0.232 0.000 2.279 82 N HA 0.098 4.837 4.740 -0.002 0.000 0.226 82 N C -1.319 174.194 175.510 0.005 0.000 1.126 82 N CA -0.241 52.850 53.050 0.068 0.000 0.846 82 N CB 1.222 39.714 38.487 0.008 0.000 1.050 82 N HN -0.158 nan 8.380 nan 0.000 0.502 83 V N 1.056 121.001 119.914 0.052 0.000 2.760 83 V HA 0.271 4.390 4.120 -0.002 0.000 0.309 83 V C -0.192 175.966 176.094 0.106 0.000 1.077 83 V CA -1.128 61.219 62.300 0.079 0.000 0.910 83 V CB 2.274 34.141 31.823 0.073 0.000 1.008 83 V HN 0.024 nan 8.190 nan 0.000 0.424 84 I N 3.660 124.330 120.570 0.167 0.000 2.826 84 I HA 0.434 4.603 4.170 -0.002 0.000 0.295 84 I C 0.827 177.014 176.117 0.117 0.000 1.213 84 I CA 1.380 62.770 61.300 0.150 0.000 1.436 84 I CB 0.358 38.464 38.000 0.176 0.000 1.348 84 I HN 0.796 nan 8.210 nan 0.000 0.570 85 G N 6.442 115.310 108.800 0.113 0.000 2.714 85 G HA2 0.579 4.538 3.960 -0.002 0.000 0.292 85 G HA3 0.579 4.538 3.960 -0.002 0.000 0.292 85 G C -1.707 173.241 174.900 0.081 0.000 1.308 85 G CA -0.861 44.292 45.100 0.089 0.000 0.964 85 G HN 0.593 nan 8.290 nan 0.000 0.484 86 L N 0.581 121.858 121.223 0.092 0.000 2.272 86 L HA 0.473 4.812 4.340 -0.002 0.000 0.289 86 L C 0.885 177.841 176.870 0.144 0.000 1.032 86 L CA -0.430 54.444 54.840 0.056 0.000 0.810 86 L CB 1.177 43.250 42.059 0.023 0.000 1.205 86 L HN 0.522 nan 8.230 nan 0.000 0.422 87 L N 2.585 123.834 121.223 0.044 0.000 2.209 87 L HA 0.239 4.578 4.340 -0.002 0.000 0.207 87 L C -0.025 176.967 176.870 0.203 0.000 1.094 87 L CA 0.523 55.429 54.840 0.109 0.000 0.790 87 L CB -0.018 42.021 42.059 -0.033 0.000 0.932 87 L HN 0.646 nan 8.230 nan 0.000 0.447 88 D N -1.895 118.451 120.400 -0.089 0.000 2.663 88 D HA 0.394 5.033 4.640 -0.002 0.000 0.233 88 D C -1.674 174.346 176.300 -0.467 0.000 1.240 88 D CA -0.238 53.633 54.000 -0.215 0.000 0.774 88 D CB 2.542 43.483 40.800 0.235 0.000 1.443 88 D HN -0.277 nan 8.370 nan 0.000 0.441 89 V N 3.244 122.847 119.914 -0.518 0.000 2.733 89 V HA 0.904 5.023 4.120 -0.002 0.000 0.306 89 V C -1.599 174.495 176.094 0.000 0.000 1.084 89 V CA -0.456 61.641 62.300 -0.338 0.000 0.905 89 V CB 1.125 32.697 31.823 -0.418 0.000 1.010 89 V HN 0.539 nan 8.190 nan 0.000 0.424 90 F N 2.593 122.596 119.950 0.087 0.000 2.715 90 F HA 0.938 5.464 4.527 -0.003 0.000 0.318 90 F C -0.637 175.362 175.800 0.333 0.000 1.141 90 F CA -0.656 57.466 58.000 0.203 0.000 0.950 90 F CB 1.804 40.944 39.000 0.234 0.000 1.374 90 F HN 0.576 nan 8.300 nan 0.000 0.477 91 T N 0.720 115.659 114.554 0.641 0.000 2.956 91 T HA 0.466 4.815 4.350 -0.002 0.000 0.312 91 T C -2.450 172.436 174.700 0.310 0.000 1.151 91 T CA -1.697 60.737 62.100 0.557 0.000 1.024 91 T CB 1.924 71.149 68.868 0.596 0.000 1.140 91 T HN 0.534 nan 8.240 nan 0.000 0.473 92 P HA 0.190 nan 4.420 nan 0.000 0.233 92 P C 0.420 177.532 177.300 -0.313 0.000 1.167 92 P CA 0.080 62.750 63.100 -0.716 0.000 0.770 92 P CB -0.218 31.212 31.700 -0.449 0.000 0.837 93 A N 0.933 123.766 122.820 0.021 0.000 2.531 93 A HA 0.052 4.371 4.320 -0.002 0.000 0.236 93 A C 1.283 178.913 177.584 0.077 0.000 1.062 93 A CA 0.048 52.142 52.037 0.096 0.000 0.760 93 A CB -0.030 19.139 19.000 0.282 0.000 0.995 93 A HN 0.082 nan 8.150 nan 0.000 0.501 94 R N 0.529 121.058 120.500 0.048 0.000 2.312 94 R HA 0.130 4.468 4.340 -0.002 0.000 0.205 94 R C 0.096 176.452 176.300 0.093 0.000 0.904 94 R CA 0.890 57.028 56.100 0.063 0.000 1.052 94 R CB 0.109 30.426 30.300 0.028 0.000 1.014 94 R HN 0.850 nan 8.270 nan 0.000 0.503 95 S N -1.263 114.465 115.700 0.048 0.000 2.596 95 S HA 0.140 4.608 4.470 -0.002 0.000 0.270 95 S C 0.282 174.672 174.600 -0.350 0.000 1.155 95 S CA -0.916 57.252 58.200 -0.054 0.000 0.827 95 S CB 1.355 64.527 63.200 -0.046 0.000 1.130 95 S HN 0.001 nan 8.310 nan 0.000 0.467 96 L N 1.395 122.210 121.223 -0.680 0.000 2.081 96 L HA -0.011 4.327 4.340 -0.002 0.000 0.212 96 L C 2.109 178.794 176.870 -0.309 0.000 1.080 96 L CA 2.230 56.574 54.840 -0.827 0.000 0.754 96 L CB -1.120 40.587 42.059 -0.587 0.000 0.893 96 L HN 0.885 nan 8.230 nan 0.000 0.433 97 E N 0.126 120.210 120.200 -0.193 0.000 2.110 97 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 97 E C 1.798 178.359 176.600 -0.065 0.000 0.988 97 E CA 1.595 57.932 56.400 -0.105 0.000 0.804 97 E CB -0.258 29.397 29.700 -0.075 0.000 0.745 97 E HN 0.820 nan 8.360 nan 0.000 0.458 98 E N 0.114 120.288 120.200 -0.043 0.000 2.463 98 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 98 E C -0.214 176.428 176.600 0.069 0.000 1.041 98 E CA -0.449 55.953 56.400 0.002 0.000 0.879 98 E CB -0.086 29.617 29.700 0.005 0.000 0.997 98 E HN 0.103 nan 8.360 nan 0.000 0.478 99 F N 2.515 122.390 119.950 -0.125 0.000 2.502 99 F HA 0.218 4.743 4.527 -0.003 0.000 0.371 99 F C 0.331 176.163 175.800 0.053 0.000 1.083 99 F CA -0.347 57.625 58.000 -0.047 0.000 1.174 99 F CB 0.750 39.634 39.000 -0.193 0.000 1.096 99 F HN -0.087 nan 8.300 nan 0.000 0.545 100 N N 2.395 120.997 118.700 -0.164 0.000 1.986 100 N HA 0.088 4.827 4.740 -0.002 0.000 0.227 100 N C -1.739 173.656 175.510 -0.191 0.000 1.387 100 N CA -0.045 52.912 53.050 -0.154 0.000 0.810 100 N CB 0.483 38.936 38.487 -0.057 0.000 1.140 100 N HN 0.464 nan 8.380 nan 0.000 0.504 101 D N -0.091 120.214 120.400 -0.158 0.000 2.819 101 D HA 0.413 5.052 4.640 -0.002 0.000 0.232 101 D C -1.030 175.253 176.300 -0.028 0.000 1.160 101 D CA -0.295 53.599 54.000 -0.176 0.000 0.858 101 D CB 2.864 43.606 40.800 -0.095 0.000 1.610 101 D HN -0.259 nan 8.370 nan 0.000 0.481 102 V N 2.216 121.993 119.914 -0.228 0.000 2.588 102 V HA 0.405 4.524 4.120 -0.002 0.000 0.304 102 V C -1.211 174.646 176.094 -0.395 0.000 1.042 102 V CA -0.713 61.529 62.300 -0.096 0.000 0.877 102 V CB 1.393 33.168 31.823 -0.080 0.000 0.996 102 V HN 0.406 nan 8.190 nan 0.000 0.425 103 Y N 4.460 124.464 120.300 -0.494 0.000 2.364 103 Y HA 0.700 5.248 4.550 -0.002 0.000 0.340 103 Y C -0.124 175.378 175.900 -0.662 0.000 0.975 103 Y CA -0.802 56.860 58.100 -0.730 0.000 1.089 103 Y CB 1.801 39.442 38.460 -1.366 0.000 1.192 103 Y HN 0.425 nan 8.280 nan 0.000 0.454 104 L N 4.225 125.272 121.223 -0.292 0.000 2.322 104 L HA 0.720 5.059 4.340 -0.002 0.000 0.281 104 L C -0.918 175.851 176.870 -0.169 0.000 1.014 104 L CA -1.082 53.617 54.840 -0.236 0.000 0.815 104 L CB 1.521 43.473 42.059 -0.178 0.000 1.247 104 L HN 0.306 nan 8.230 nan 0.000 0.421 105 V N 1.548 121.362 119.914 -0.165 0.000 2.417 105 V HA 0.676 4.795 4.120 -0.002 0.000 0.291 105 V C 0.211 176.255 176.094 -0.084 0.000 1.024 105 V CA -0.389 61.842 62.300 -0.116 0.000 0.861 105 V CB 1.743 33.501 31.823 -0.110 0.000 0.985 105 V HN 0.938 nan 8.190 nan 0.000 0.436 106 T N 0.236 114.757 114.554 -0.056 0.000 2.838 106 T HA 0.501 4.850 4.350 -0.002 0.000 0.292 106 T C -0.330 174.343 174.700 -0.045 0.000 1.113 106 T CA -0.820 61.257 62.100 -0.039 0.000 1.008 106 T CB 1.386 70.268 68.868 0.024 0.000 1.259 106 T HN 0.568 nan 8.240 nan 0.000 0.520 107 H N 0.310 119.405 119.070 0.043 0.000 2.972 107 H HA 0.167 4.721 4.556 -0.002 0.000 0.343 107 H C 0.016 175.368 175.328 0.040 0.000 1.054 107 H CA -0.154 55.921 56.048 0.044 0.000 1.412 107 H CB 0.599 30.384 29.762 0.039 0.000 1.385 107 H HN 0.423 nan 8.280 nan 0.000 0.600 108 L N 3.772 125.095 121.223 0.168 0.000 2.367 108 L HA -0.010 4.328 4.340 -0.002 0.000 0.275 108 L C 1.576 178.504 176.870 0.097 0.000 1.129 108 L CA 0.127 55.033 54.840 0.110 0.000 0.839 108 L CB 0.639 42.757 42.059 0.100 0.000 1.133 108 L HN 0.747 nan 8.230 nan 0.000 0.453 109 M N 3.563 123.202 119.600 0.065 0.000 2.299 109 M HA 0.333 4.811 4.480 -0.002 0.000 0.264 109 M C 1.405 177.720 176.300 0.025 0.000 1.095 109 M CA 1.276 56.600 55.300 0.040 0.000 1.165 109 M CB -0.397 32.220 32.600 0.027 0.000 1.349 109 M HN 0.695 nan 8.290 nan 0.000 0.446 110 G N 1.299 110.114 108.800 0.024 0.000 5.359 110 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.333 110 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.333 110 G C 0.289 175.191 174.900 0.004 0.000 1.365 110 G CA 0.804 45.913 45.100 0.015 0.000 1.008 110 G HN 1.208 nan 8.290 nan 0.000 0.816 111 A N 1.331 124.149 122.820 -0.003 0.000 2.317 111 A HA 0.695 5.014 4.320 -0.002 0.000 0.327 111 A C -0.177 177.393 177.584 -0.025 0.000 1.178 111 A CA 0.688 52.717 52.037 -0.013 0.000 0.817 111 A CB 1.113 20.104 19.000 -0.016 0.000 1.189 111 A HN 1.229 nan 8.150 nan 0.000 0.489 112 D N 0.848 121.230 120.400 -0.030 0.000 2.449 112 D HA 0.370 5.009 4.640 -0.002 0.000 0.250 112 D C 0.544 176.811 176.300 -0.055 0.000 1.050 112 D CA -0.755 53.216 54.000 -0.047 0.000 1.024 112 D CB 0.632 41.402 40.800 -0.050 0.000 1.218 112 D HN 0.172 nan 8.370 nan 0.000 0.566 113 L N 0.620 121.798 121.223 -0.075 0.000 2.275 113 L HA 0.027 4.366 4.340 -0.002 0.000 0.215 113 L C 1.474 178.310 176.870 -0.057 0.000 1.119 113 L CA 1.480 56.275 54.840 -0.075 0.000 0.790 113 L CB -1.304 40.692 42.059 -0.104 0.000 0.919 113 L HN 0.550 nan 8.230 nan 0.000 0.443 114 N N -0.103 118.563 118.700 -0.056 0.000 2.084 114 N HA -0.210 4.528 4.740 -0.002 0.000 0.190 114 N C 1.570 177.074 175.510 -0.010 0.000 1.030 114 N CA 1.966 55.000 53.050 -0.026 0.000 0.849 114 N CB -0.150 38.322 38.487 -0.025 0.000 1.012 114 N HN 0.508 nan 8.380 nan 0.000 0.423 115 N N -0.537 118.154 118.700 -0.016 0.000 2.069 115 N HA -0.148 4.591 4.740 -0.002 0.000 0.191 115 N C 1.409 176.912 175.510 -0.012 0.000 1.031 115 N CA 1.177 54.222 53.050 -0.010 0.000 0.852 115 N CB -0.127 38.352 38.487 -0.013 0.000 1.018 115 N HN 0.159 nan 8.380 nan 0.000 0.423 116 I N 0.662 121.218 120.570 -0.023 0.000 2.099 116 I HA -0.237 3.932 4.170 -0.002 0.000 0.239 116 I C 2.116 178.225 176.117 -0.014 0.000 1.066 116 I CA 1.068 62.351 61.300 -0.029 0.000 1.324 116 I CB -0.621 37.351 38.000 -0.046 0.000 1.037 116 I HN -0.020 nan 8.210 nan 0.000 0.401 117 V N 0.167 120.077 119.914 -0.007 0.000 2.469 117 V HA -0.306 3.813 4.120 -0.002 0.000 0.251 117 V C 2.367 178.472 176.094 0.017 0.000 1.064 117 V CA 1.806 64.112 62.300 0.010 0.000 1.066 117 V CB -0.935 30.899 31.823 0.018 0.000 0.667 117 V HN 0.411 nan 8.190 nan 0.000 0.461 118 K N -0.730 119.681 120.400 0.017 0.000 2.076 118 K HA -0.043 4.276 4.320 -0.002 0.000 0.204 118 K C 1.831 178.441 176.600 0.016 0.000 1.051 118 K CA 1.650 57.950 56.287 0.022 0.000 0.949 118 K CB -0.191 32.324 32.500 0.025 0.000 0.726 118 K HN 0.452 nan 8.250 nan 0.000 0.443 119 C N 0.646 119.952 119.300 0.009 0.000 2.906 119 C HA 0.241 4.700 4.460 -0.002 0.000 0.274 119 C C 0.190 175.184 174.990 0.006 0.000 1.257 119 C CA -0.533 58.489 59.018 0.007 0.000 1.695 119 C CB -0.635 27.107 27.740 0.003 0.000 1.958 119 C HN 0.363 nan 8.230 nan 0.000 0.619 120 Q N 0.114 119.918 119.800 0.006 0.000 2.416 120 Q HA 0.336 4.675 4.340 -0.002 0.000 0.281 120 Q C -1.148 174.868 176.000 0.027 0.000 1.067 120 Q CA -0.529 55.279 55.803 0.008 0.000 0.809 120 Q CB 1.918 30.645 28.738 -0.019 0.000 1.418 120 Q HN 0.318 nan 8.270 nan 0.000 0.411 121 K N 1.809 122.237 120.400 0.047 0.000 2.316 121 K HA 0.324 4.643 4.320 -0.002 0.000 0.289 121 K C -0.748 175.934 176.600 0.137 0.000 1.070 121 K CA -0.037 56.295 56.287 0.075 0.000 0.928 121 K CB 0.441 32.985 32.500 0.072 0.000 1.039 121 K HN 0.323 nan 8.250 nan 0.000 0.480 122 L N 3.796 125.108 121.223 0.149 0.000 2.257 122 L HA 0.179 4.518 4.340 -0.002 0.000 0.290 122 L C 0.918 177.926 176.870 0.230 0.000 1.044 122 L CA -0.733 54.271 54.840 0.274 0.000 0.810 122 L CB 1.063 43.227 42.059 0.176 0.000 1.193 122 L HN 0.732 nan 8.230 nan 0.000 0.425 123 T N -2.303 112.385 114.554 0.223 0.000 2.813 123 T HA -0.014 4.335 4.350 -0.002 0.000 0.297 123 T C 0.895 175.616 174.700 0.035 0.000 1.036 123 T CA -0.486 61.615 62.100 0.002 0.000 1.044 123 T CB 1.184 69.924 68.868 -0.213 0.000 0.993 123 T HN 0.632 nan 8.240 nan 0.000 0.535 124 D N 0.154 120.578 120.400 0.040 0.000 2.172 124 D HA -0.185 4.453 4.640 -0.002 0.000 0.196 124 D C 1.609 177.952 176.300 0.072 0.000 0.999 124 D CA 1.665 55.722 54.000 0.095 0.000 0.856 124 D CB -0.354 40.505 40.800 0.098 0.000 0.934 124 D HN 0.794 nan 8.370 nan 0.000 0.453 125 D N -1.695 118.692 120.400 -0.022 0.000 2.144 125 D HA -0.135 4.504 4.640 -0.002 0.000 0.200 125 D C 1.705 178.063 176.300 0.097 0.000 0.978 125 D CA 1.199 55.199 54.000 -0.000 0.000 0.833 125 D CB -0.098 40.655 40.800 -0.079 0.000 0.961 125 D HN 0.482 nan 8.370 nan 0.000 0.470 126 H N -1.229 117.918 119.070 0.127 0.000 2.357 126 H HA -0.042 4.512 4.556 -0.002 0.000 0.301 126 H C 2.225 177.641 175.328 0.146 0.000 1.082 126 H CA 1.098 57.232 56.048 0.143 0.000 1.342 126 H CB 0.201 30.025 29.762 0.104 0.000 1.389 126 H HN 0.010 nan 8.280 nan 0.000 0.511 127 V N 1.096 121.167 119.914 0.263 0.000 2.295 127 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 127 V C 2.178 178.433 176.094 0.268 0.000 1.049 127 V CA 1.848 64.289 62.300 0.235 0.000 1.024 127 V CB -0.592 31.374 31.823 0.239 0.000 0.648 127 V HN 0.466 nan 8.190 nan 0.000 0.447 128 Q N -1.000 118.913 119.800 0.188 0.000 2.045 128 Q HA -0.256 4.082 4.340 -0.002 0.000 0.206 128 Q C 2.202 178.346 176.000 0.241 0.000 0.991 128 Q CA 2.311 58.182 55.803 0.112 0.000 0.851 128 Q CB -0.356 28.360 28.738 -0.037 0.000 0.911 128 Q HN 0.626 nan 8.270 nan 0.000 0.418 129 F N 0.910 120.765 119.950 -0.158 0.000 2.146 129 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 129 F C 1.758 177.468 175.800 -0.151 0.000 1.096 129 F CA 1.183 58.889 58.000 -0.489 0.000 1.275 129 F CB -0.262 38.478 39.000 -0.432 0.000 1.008 129 F HN -0.026 nan 8.300 nan 0.000 0.480 130 L N -0.492 120.687 121.223 -0.072 0.000 2.056 130 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 130 L C 2.409 179.198 176.870 -0.134 0.000 1.078 130 L CA 0.626 55.358 54.840 -0.181 0.000 0.749 130 L CB -0.584 41.443 42.059 -0.053 0.000 0.901 130 L HN 0.081 nan 8.230 nan 0.000 0.433 131 I N -1.104 119.489 120.570 0.037 0.000 2.353 131 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 131 I C 2.471 178.512 176.117 -0.127 0.000 1.119 131 I CA 1.395 62.736 61.300 0.067 0.000 1.417 131 I CB -1.222 36.976 38.000 0.329 0.000 1.078 131 I HN 0.250 nan 8.210 nan 0.000 0.421 132 Y N 2.381 122.492 120.300 -0.314 0.000 2.114 132 Y HA -0.320 4.229 4.550 -0.002 0.000 0.282 132 Y C 2.712 178.352 175.900 -0.433 0.000 1.165 132 Y CA 2.086 59.787 58.100 -0.664 0.000 1.148 132 Y CB -0.416 37.801 38.460 -0.405 0.000 0.972 132 Y HN 0.260 nan 8.280 nan 0.000 0.504 133 Q N -0.317 119.211 119.800 -0.453 0.000 2.119 133 Q HA -0.135 4.204 4.340 -0.002 0.000 0.201 133 Q C 2.359 178.124 176.000 -0.391 0.000 0.972 133 Q CA 1.811 57.336 55.803 -0.463 0.000 0.847 133 Q CB -0.140 28.322 28.738 -0.459 0.000 0.903 133 Q HN 0.568 nan 8.270 nan 0.000 0.433 134 I N 0.510 120.877 120.570 -0.338 0.000 2.142 134 I HA -0.299 3.869 4.170 -0.002 0.000 0.240 134 I C 2.112 178.043 176.117 -0.309 0.000 1.078 134 I CA 1.164 62.293 61.300 -0.286 0.000 1.343 134 I CB -0.220 37.644 38.000 -0.225 0.000 1.046 134 I HN 0.197 nan 8.210 nan 0.000 0.405 135 L N 0.151 121.169 121.223 -0.342 0.000 2.131 135 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 135 L C 2.750 179.406 176.870 -0.358 0.000 1.092 135 L CA 1.180 55.825 54.840 -0.325 0.000 0.759 135 L CB -0.540 41.304 42.059 -0.357 0.000 0.903 135 L HN 0.220 nan 8.230 nan 0.000 0.435 136 R N 0.209 120.414 120.500 -0.493 0.000 2.073 136 R HA -0.138 4.201 4.340 -0.002 0.000 0.234 136 R C 2.295 178.414 176.300 -0.301 0.000 1.134 136 R CA 1.560 57.428 56.100 -0.387 0.000 0.952 136 R CB -0.519 29.484 30.300 -0.495 0.000 0.850 136 R HN 0.359 nan 8.270 nan 0.000 0.433 137 G N 0.842 109.414 108.800 -0.380 0.000 2.418 137 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 137 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 137 G C 1.461 176.158 174.900 -0.339 0.000 1.158 137 G CA 0.582 45.361 45.100 -0.536 0.000 0.771 137 G HN 0.233 nan 8.290 nan 0.000 0.545 138 L N 0.141 121.177 121.223 -0.312 0.000 2.093 138 L HA -0.034 4.304 4.340 -0.002 0.000 0.208 138 L C 2.841 179.510 176.870 -0.334 0.000 1.085 138 L CA 1.388 55.986 54.840 -0.402 0.000 0.755 138 L CB -0.333 41.458 42.059 -0.445 0.000 0.904 138 L HN 0.261 nan 8.230 nan 0.000 0.435 139 K N -0.110 120.184 120.400 -0.177 0.000 2.044 139 K HA -0.297 4.021 4.320 -0.002 0.000 0.210 139 K C 2.267 178.880 176.600 0.021 0.000 1.049 139 K CA 2.077 58.344 56.287 -0.033 0.000 0.927 139 K CB -0.378 32.123 32.500 0.001 0.000 0.713 139 K HN 0.183 nan 8.250 nan 0.000 0.443 140 Y N 1.219 121.430 120.300 -0.148 0.000 2.089 140 Y HA -0.227 4.321 4.550 -0.002 0.000 0.282 140 Y C 2.031 177.915 175.900 -0.027 0.000 1.139 140 Y CA 2.004 60.048 58.100 -0.093 0.000 1.123 140 Y CB -0.309 37.984 38.460 -0.278 0.000 0.980 140 Y HN 0.021 nan 8.280 nan 0.000 0.493 141 I N -0.209 120.401 120.570 0.066 0.000 2.163 141 I HA -0.406 3.763 4.170 -0.002 0.000 0.243 141 I C 2.308 178.496 176.117 0.118 0.000 1.085 141 I CA 2.084 63.439 61.300 0.092 0.000 1.347 141 I CB -0.554 37.568 38.000 0.203 0.000 1.044 141 I HN 0.377 nan 8.210 nan 0.000 0.408 142 H N -0.627 118.467 119.070 0.039 0.000 2.423 142 H HA -0.117 4.438 4.556 -0.002 0.000 0.297 142 H C 2.467 177.805 175.328 0.016 0.000 1.075 142 H CA 1.050 57.126 56.048 0.045 0.000 1.342 142 H CB 0.063 29.858 29.762 0.054 0.000 1.395 142 H HN 0.394 nan 8.280 nan 0.000 0.530 143 S N 0.596 116.355 115.700 0.098 0.000 2.442 143 S HA -0.063 4.406 4.470 -0.002 0.000 0.236 143 S C 1.946 176.551 174.600 0.007 0.000 1.007 143 S CA 0.691 58.910 58.200 0.032 0.000 0.965 143 S CB 0.035 63.227 63.200 -0.013 0.000 0.773 143 S HN 0.395 nan 8.310 nan 0.000 0.504 144 A N 0.766 123.578 122.820 -0.015 0.000 2.379 144 A HA 0.311 4.629 4.320 -0.002 0.000 0.236 144 A C 0.417 178.060 177.584 0.099 0.000 1.272 144 A CA 0.108 52.163 52.037 0.031 0.000 0.886 144 A CB -0.337 18.648 19.000 -0.025 0.000 0.962 144 A HN 0.357 nan 8.150 nan 0.000 0.504 145 D N -0.569 119.890 120.400 0.099 0.000 2.772 145 D HA -0.152 4.486 4.640 -0.002 0.000 0.233 145 D C -0.393 175.994 176.300 0.145 0.000 1.143 145 D CA 1.022 55.084 54.000 0.104 0.000 0.700 145 D CB -1.118 39.728 40.800 0.076 0.000 1.076 145 D HN 0.555 nan 8.370 nan 0.000 0.430 146 I N 0.867 121.543 120.570 0.177 0.000 2.354 146 I HA 0.335 4.503 4.170 -0.002 0.000 0.292 146 I C 0.833 177.141 176.117 0.318 0.000 0.989 146 I CA -0.705 60.720 61.300 0.209 0.000 1.188 146 I CB 1.397 39.471 38.000 0.124 0.000 1.342 146 I HN -0.138 nan 8.210 nan 0.000 0.457 147 I N 5.258 126.001 120.570 0.289 0.000 2.377 147 I HA 0.179 4.347 4.170 -0.002 0.000 0.293 147 I C 1.244 177.562 176.117 0.335 0.000 0.987 147 I CA -0.532 60.965 61.300 0.329 0.000 1.185 147 I CB 1.453 39.616 38.000 0.270 0.000 1.341 147 I HN 0.675 nan 8.210 nan 0.000 0.455 148 H N 7.032 126.232 119.070 0.218 0.000 2.326 148 H HA -0.035 4.520 4.556 -0.002 0.000 0.301 148 H C 1.078 176.432 175.328 0.043 0.000 1.081 148 H CA 2.035 58.108 56.048 0.041 0.000 1.334 148 H CB 0.434 30.047 29.762 -0.248 0.000 1.385 148 H HN 0.645 nan 8.280 nan 0.000 0.504 149 R N -0.994 119.644 120.500 0.231 0.000 3.749 149 R HA -0.187 4.151 4.340 -0.002 0.000 0.476 149 R C -0.212 176.169 176.300 0.135 0.000 0.814 149 R CA 1.368 57.528 56.100 0.101 0.000 1.494 149 R CB -1.504 28.814 30.300 0.031 0.000 2.164 149 R HN 0.345 nan 8.270 nan 0.000 0.473 150 D N 0.280 120.893 120.400 0.355 0.000 2.865 150 D HA 0.252 4.890 4.640 -0.002 0.000 0.347 150 D C -0.623 175.760 176.300 0.139 0.000 1.498 150 D CA -0.177 53.966 54.000 0.238 0.000 0.787 150 D CB 0.390 41.328 40.800 0.229 0.000 1.190 150 D HN 0.098 nan 8.370 nan 0.000 0.445 151 L N 1.952 123.127 121.223 -0.080 0.000 2.418 151 L HA 0.258 4.596 4.340 -0.002 0.000 0.274 151 L C 0.566 177.288 176.870 -0.247 0.000 1.135 151 L CA 0.500 55.118 54.840 -0.369 0.000 0.870 151 L CB 0.326 42.157 42.059 -0.380 0.000 1.154 151 L HN 0.075 nan 8.230 nan 0.000 0.462 152 K N 2.427 122.610 120.400 -0.362 0.000 2.548 152 K HA 0.459 4.777 4.320 -0.002 0.000 0.282 152 K C -2.746 173.544 176.600 -0.518 0.000 1.006 152 K CA -1.700 54.199 56.287 -0.647 0.000 0.892 152 K CB 1.297 33.458 32.500 -0.565 0.000 1.499 152 K HN -0.094 nan 8.250 nan 0.000 0.433 153 P HA -0.225 nan 4.420 nan 0.000 0.217 153 P C 1.179 178.356 177.300 -0.205 0.000 1.148 153 P CA 1.800 64.713 63.100 -0.311 0.000 0.828 153 P CB 0.066 31.627 31.700 -0.233 0.000 0.783 154 S N -2.113 113.475 115.700 -0.187 0.000 2.515 154 S HA -0.031 4.438 4.470 -0.002 0.000 0.231 154 S C 1.432 175.974 174.600 -0.096 0.000 0.987 154 S CA 0.750 58.884 58.200 -0.110 0.000 0.936 154 S CB -0.904 62.248 63.200 -0.080 0.000 0.766 154 S HN 0.071 nan 8.310 nan 0.000 0.528 155 N N 0.984 119.604 118.700 -0.133 0.000 2.235 155 N HA 0.369 5.108 4.740 -0.002 0.000 0.209 155 N C -0.887 174.540 175.510 -0.138 0.000 1.122 155 N CA 0.098 53.085 53.050 -0.105 0.000 0.845 155 N CB 0.400 38.823 38.487 -0.107 0.000 1.004 155 N HN 0.450 nan 8.380 nan 0.000 0.499 156 L N 0.773 121.909 121.223 -0.145 0.000 2.377 156 L HA 0.579 4.917 4.340 -0.002 0.000 0.270 156 L C -0.195 176.612 176.870 -0.104 0.000 0.991 156 L CA -0.833 53.919 54.840 -0.147 0.000 0.851 156 L CB 1.633 43.582 42.059 -0.183 0.000 1.218 156 L HN -0.114 nan 8.230 nan 0.000 0.420 157 A N 3.747 126.520 122.820 -0.078 0.000 2.354 157 A HA 0.746 5.065 4.320 -0.002 0.000 0.269 157 A C -0.329 177.214 177.584 -0.069 0.000 1.109 157 A CA -0.311 51.693 52.037 -0.056 0.000 0.800 157 A CB 0.910 19.893 19.000 -0.029 0.000 1.045 157 A HN 0.418 nan 8.150 nan 0.000 0.489 158 V N 3.973 123.852 119.914 -0.058 0.000 2.525 158 V HA 0.271 4.389 4.120 -0.002 0.000 0.299 158 V C -0.229 175.844 176.094 -0.036 0.000 1.034 158 V CA -1.011 61.254 62.300 -0.060 0.000 0.863 158 V CB 1.482 33.265 31.823 -0.068 0.000 0.999 158 V HN 1.110 nan 8.190 nan 0.000 0.423 159 N N 2.810 121.495 118.700 -0.026 0.000 2.366 159 N HA 0.162 4.900 4.740 -0.002 0.000 0.277 159 N C 0.795 176.306 175.510 0.002 0.000 1.275 159 N CA -0.397 52.648 53.050 -0.009 0.000 0.964 159 N CB 0.644 39.127 38.487 -0.007 0.000 1.167 159 N HN 0.618 nan 8.380 nan 0.000 0.568 160 E N -1.542 118.662 120.200 0.008 0.000 2.204 160 E HA -0.120 4.228 4.350 -0.002 0.000 0.195 160 E C -0.155 176.458 176.600 0.022 0.000 0.990 160 E CA 0.876 57.281 56.400 0.008 0.000 0.821 160 E CB -0.007 29.699 29.700 0.010 0.000 0.750 160 E HN 0.494 nan 8.360 nan 0.000 0.477 161 D N -0.733 119.692 120.400 0.043 0.000 2.325 161 D HA 0.026 4.664 4.640 -0.002 0.000 0.234 161 D C 0.118 176.513 176.300 0.158 0.000 1.122 161 D CA 0.109 54.155 54.000 0.077 0.000 0.850 161 D CB -0.046 40.799 40.800 0.074 0.000 0.921 161 D HN 0.141 nan 8.370 nan 0.000 0.513 162 C N 1.200 120.570 119.300 0.116 0.000 4.331 162 C HA -0.191 4.267 4.460 -0.002 0.000 0.293 162 C C 0.623 175.685 174.990 0.121 0.000 1.436 162 C CA 0.097 59.202 59.018 0.144 0.000 1.993 162 C CB -2.226 25.655 27.740 0.234 0.000 1.266 162 C HN 0.367 nan 8.230 nan 0.000 0.795 163 E N -0.420 119.826 120.200 0.076 0.000 2.289 163 E HA 0.533 4.881 4.350 -0.002 0.000 0.278 163 E C -0.093 176.438 176.600 -0.116 0.000 1.032 163 E CA -0.128 56.252 56.400 -0.033 0.000 0.854 163 E CB 1.011 30.730 29.700 0.031 0.000 1.046 163 E HN 0.544 nan 8.360 nan 0.000 0.409 164 L N 3.036 124.142 121.223 -0.194 0.000 2.365 164 L HA 0.485 4.824 4.340 -0.002 0.000 0.273 164 L C -1.201 175.587 176.870 -0.137 0.000 1.000 164 L CA -0.533 54.201 54.840 -0.177 0.000 0.819 164 L CB 1.019 42.931 42.059 -0.244 0.000 1.284 164 L HN 0.376 nan 8.230 nan 0.000 0.418 165 K N 5.454 125.793 120.400 -0.103 0.000 2.378 165 K HA 0.530 4.849 4.320 -0.002 0.000 0.252 165 K C -1.174 175.380 176.600 -0.076 0.000 0.931 165 K CA -0.669 55.578 56.287 -0.068 0.000 0.794 165 K CB 2.420 34.906 32.500 -0.024 0.000 1.181 165 K HN 0.527 nan 8.250 nan 0.000 0.425 166 I N 5.407 125.932 120.570 -0.076 0.000 2.416 166 I HA 0.195 4.364 4.170 -0.002 0.000 0.288 166 I C 0.151 176.276 176.117 0.012 0.000 1.051 166 I CA -0.301 60.930 61.300 -0.116 0.000 1.375 166 I CB 0.135 38.018 38.000 -0.195 0.000 1.407 166 I HN 0.448 nan 8.210 nan 0.000 0.516 167 L N 2.580 123.804 121.223 0.000 0.000 2.251 167 L HA 0.720 5.059 4.340 -0.002 0.000 0.244 167 L C -0.781 176.178 176.870 0.148 0.000 1.095 167 L CA -0.922 53.998 54.840 0.133 0.000 0.910 167 L CB 1.139 43.259 42.059 0.101 0.000 1.516 167 L HN 0.331 nan 8.230 nan 0.000 0.429 168 D N 0.426 120.929 120.400 0.171 0.000 2.735 168 D HA -0.200 4.438 4.640 -0.002 0.000 0.235 168 D C -0.672 175.611 176.300 -0.027 0.000 1.175 168 D CA 0.993 55.053 54.000 0.099 0.000 0.683 168 D CB -1.179 39.656 40.800 0.058 0.000 1.008 168 D HN 0.387 nan 8.370 nan 0.000 0.416 169 F N 0.707 120.501 119.950 -0.260 0.000 2.607 169 F HA 0.241 4.767 4.527 -0.002 0.000 0.374 169 F C 2.075 177.627 175.800 -0.413 0.000 1.104 169 F CA 0.563 58.163 58.000 -0.667 0.000 1.296 169 F CB 0.548 39.339 39.000 -0.348 0.000 1.085 169 F HN 0.117 nan 8.300 nan 0.000 0.584 170 G N 4.827 113.446 108.800 -0.301 0.000 2.307 170 G HA2 0.271 4.230 3.960 -0.002 0.000 0.271 170 G HA3 0.271 4.230 3.960 -0.002 0.000 0.271 170 G C 0.407 175.287 174.900 -0.032 0.000 1.191 170 G CA -0.350 44.698 45.100 -0.087 0.000 1.024 170 G HN 0.795 nan 8.290 nan 0.000 0.441 171 L N 1.498 122.685 121.223 -0.059 0.000 2.858 171 L HA 0.481 4.819 4.340 -0.002 0.000 0.251 171 L C 0.983 177.810 176.870 -0.072 0.000 1.149 171 L CA 0.224 55.035 54.840 -0.048 0.000 0.955 171 L CB 0.157 42.176 42.059 -0.067 0.000 1.289 171 L HN 0.654 nan 8.230 nan 0.000 0.542 172 A N 0.085 122.847 122.820 -0.096 0.000 2.594 172 A HA 0.518 4.837 4.320 -0.002 0.000 0.296 172 A C -0.894 176.626 177.584 -0.107 0.000 1.056 172 A CA -0.726 51.245 52.037 -0.110 0.000 0.693 172 A CB 1.069 19.970 19.000 -0.164 0.000 1.278 172 A HN 0.051 nan 8.150 nan 0.000 0.408 173 R N 2.235 122.701 120.500 -0.058 0.000 2.484 173 R HA 0.134 4.473 4.340 -0.002 0.000 0.293 173 R C -0.258 176.015 176.300 -0.045 0.000 1.023 173 R CA -0.085 56.007 56.100 -0.012 0.000 1.037 173 R CB 0.129 30.436 30.300 0.010 0.000 0.951 173 R HN 0.759 nan 8.270 nan 0.000 0.418 174 H N 1.287 120.334 119.070 -0.038 0.000 2.929 174 H HA -0.052 4.502 4.556 -0.002 0.000 0.358 174 H C 0.839 176.150 175.328 -0.028 0.000 1.111 174 H CA 0.812 56.836 56.048 -0.039 0.000 1.409 174 H CB 0.642 30.377 29.762 -0.044 0.000 1.373 174 H HN 0.592 nan 8.280 nan 0.000 0.610 175 T N -0.278 114.326 114.554 0.082 0.000 2.856 175 T HA -0.049 4.300 4.350 -0.002 0.000 0.306 175 T C 1.090 175.824 174.700 0.058 0.000 1.062 175 T CA -0.800 61.329 62.100 0.048 0.000 1.083 175 T CB 0.715 69.599 68.868 0.026 0.000 0.984 175 T HN 0.436 nan 8.240 nan 0.000 0.542 176 D N 0.629 121.051 120.400 0.037 0.000 2.123 176 D HA -0.116 4.522 4.640 -0.002 0.000 0.196 176 D C 1.666 177.990 176.300 0.040 0.000 0.992 176 D CA 1.575 55.597 54.000 0.036 0.000 0.833 176 D CB -0.439 40.367 40.800 0.011 0.000 0.954 176 D HN 0.822 nan 8.370 nan 0.000 0.455 177 D N 0.845 121.261 120.400 0.027 0.000 2.104 177 D HA -0.158 4.480 4.640 -0.002 0.000 0.194 177 D C 1.719 178.026 176.300 0.013 0.000 0.994 177 D CA 1.086 55.098 54.000 0.020 0.000 0.830 177 D CB -0.013 40.795 40.800 0.014 0.000 0.959 177 D HN 0.231 nan 8.370 nan 0.000 0.452 178 E N -1.069 119.142 120.200 0.017 0.000 2.209 178 E HA -0.141 4.207 4.350 -0.002 0.000 0.196 178 E C 1.476 178.033 176.600 -0.072 0.000 0.993 178 E CA 0.627 57.026 56.400 -0.002 0.000 0.819 178 E CB -0.003 29.741 29.700 0.074 0.000 0.745 178 E HN 0.418 nan 8.360 nan 0.000 0.477 179 M N 0.416 119.986 119.600 -0.050 0.000 2.383 179 M HA 0.087 4.566 4.480 -0.002 0.000 0.247 179 M C 0.195 176.462 176.300 -0.054 0.000 1.117 179 M CA 0.467 55.700 55.300 -0.111 0.000 0.995 179 M CB 0.402 32.970 32.600 -0.055 0.000 1.480 179 M HN -0.174 nan 8.290 nan 0.000 0.485 180 T N 1.047 115.610 114.554 0.015 0.000 2.856 180 T HA 0.574 4.922 4.350 -0.002 0.000 0.292 180 T C 0.828 175.543 174.700 0.025 0.000 0.980 180 T CA 0.526 62.671 62.100 0.075 0.000 1.091 180 T CB 1.570 70.480 68.868 0.070 0.000 0.936 180 T HN 0.639 nan 8.240 nan 0.000 0.503 181 G N 1.860 110.703 108.800 0.072 0.000 2.542 181 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.235 181 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.235 181 G C -0.720 174.272 174.900 0.153 0.000 1.286 181 G CA -0.446 44.722 45.100 0.113 0.000 0.904 181 G HN 0.778 nan 8.290 nan 0.000 0.577 182 Y N 1.778 122.129 120.300 0.085 0.000 2.714 182 Y HA 0.495 5.044 4.550 -0.002 0.000 0.333 182 Y C 0.728 176.643 175.900 0.025 0.000 1.220 182 Y CA -0.009 58.234 58.100 0.238 0.000 1.513 182 Y CB -0.006 38.607 38.460 0.254 0.000 1.435 182 Y HN 1.116 nan 8.280 nan 0.000 0.489 183 V N 1.293 120.830 119.914 -0.629 0.000 2.808 183 V HA 0.718 4.836 4.120 -0.002 0.000 0.308 183 V C 0.517 175.471 176.094 -1.900 0.000 1.099 183 V CA -0.397 61.301 62.300 -1.003 0.000 0.920 183 V CB 1.089 32.626 31.823 -0.476 0.000 1.014 183 V HN 0.508 nan 8.190 nan 0.000 0.425 184 A N 2.637 124.443 122.820 -1.690 0.000 2.125 184 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 184 A C 2.027 179.322 177.584 -0.482 0.000 1.156 184 A CA 2.300 53.691 52.037 -1.075 0.000 0.671 184 A CB -0.876 17.913 19.000 -0.352 0.000 0.794 184 A HN 1.557 nan 8.150 nan 0.000 0.459 185 T N -2.977 111.269 114.554 -0.513 0.000 2.962 185 T HA -0.090 4.259 4.350 -0.002 0.000 0.270 185 T C 1.763 176.252 174.700 -0.350 0.000 1.088 185 T CA 1.389 63.267 62.100 -0.370 0.000 1.127 185 T CB -0.123 68.510 68.868 -0.391 0.000 0.883 185 T HN 0.528 nan 8.240 nan 0.000 0.493 186 R N -1.453 118.798 120.500 -0.415 0.000 2.344 186 R HA 0.164 4.503 4.340 -0.002 0.000 0.209 186 R C 1.415 177.652 176.300 -0.106 0.000 0.886 186 R CA -0.190 55.732 56.100 -0.295 0.000 1.040 186 R CB 0.185 30.251 30.300 -0.391 0.000 1.114 186 R HN 0.349 nan 8.270 nan 0.000 0.547 187 W N 0.143 121.325 121.300 -0.197 0.000 2.421 187 W HA -0.108 4.551 4.660 -0.002 0.000 0.270 187 W C 0.706 176.995 176.519 -0.383 0.000 1.233 187 W CA 0.673 57.812 57.345 -0.344 0.000 1.226 187 W CB -0.529 28.584 29.460 -0.577 0.000 1.121 187 W HN 0.163 nan 8.180 nan 0.000 0.579 188 Y N -0.543 119.906 120.300 0.248 0.000 2.458 188 Y HA 0.234 4.783 4.550 -0.002 0.000 0.256 188 Y C 1.207 177.263 175.900 0.260 0.000 1.159 188 Y CA -0.329 57.912 58.100 0.236 0.000 1.261 188 Y CB -0.266 38.260 38.460 0.111 0.000 1.119 188 Y HN -0.386 nan 8.280 nan 0.000 0.524 189 R N 1.368 122.000 120.500 0.221 0.000 2.390 189 R HA 0.488 4.827 4.340 -0.002 0.000 0.291 189 R C 0.308 176.543 176.300 -0.108 0.000 1.070 189 R CA -0.282 55.852 56.100 0.056 0.000 1.014 189 R CB 0.795 31.037 30.300 -0.097 0.000 1.007 189 R HN 0.139 nan 8.270 nan 0.000 0.466 190 A N 5.170 127.824 122.820 -0.276 0.000 2.531 190 A HA 0.108 4.426 4.320 -0.002 0.000 0.236 190 A C -1.237 175.856 177.584 -0.819 0.000 1.062 190 A CA -1.048 50.477 52.037 -0.854 0.000 0.760 190 A CB 0.005 18.748 19.000 -0.429 0.000 0.995 190 A HN 0.541 nan 8.150 nan 0.000 0.501 191 P HA -0.193 nan 4.420 nan 0.000 0.218 191 P C 1.051 177.605 177.300 -1.243 0.000 1.149 191 P CA 1.508 63.983 63.100 -1.042 0.000 0.817 191 P CB 0.076 31.114 31.700 -1.103 0.000 0.785 192 E N 0.320 119.936 120.200 -0.973 0.000 2.204 192 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 192 E C 2.124 178.498 176.600 -0.376 0.000 0.989 192 E CA 0.757 56.779 56.400 -0.630 0.000 0.824 192 E CB -1.120 28.562 29.700 -0.031 0.000 0.756 192 E HN 0.316 nan 8.360 nan 0.000 0.477 193 I N -0.110 120.236 120.570 -0.374 0.000 2.585 193 I HA -0.063 4.106 4.170 -0.002 0.000 0.254 193 I C 2.722 178.678 176.117 -0.267 0.000 1.129 193 I CA 0.417 61.540 61.300 -0.296 0.000 1.455 193 I CB 0.013 37.741 38.000 -0.453 0.000 1.111 193 I HN 0.024 nan 8.210 nan 0.000 0.433 194 M N 0.310 119.708 119.600 -0.336 0.000 2.159 194 M HA -0.176 4.303 4.480 -0.002 0.000 0.263 194 M C 1.224 177.447 176.300 -0.128 0.000 1.063 194 M CA 1.929 57.096 55.300 -0.221 0.000 1.110 194 M CB 0.063 32.494 32.600 -0.281 0.000 1.374 194 M HN 0.254 nan 8.290 nan 0.000 0.411 195 L N -0.254 120.778 121.223 -0.318 0.000 2.728 195 L HA 0.240 4.578 4.340 -0.002 0.000 0.238 195 L C -0.257 176.568 176.870 -0.075 0.000 1.143 195 L CA -0.249 54.471 54.840 -0.200 0.000 0.937 195 L CB -0.353 41.562 42.059 -0.242 0.000 1.225 195 L HN 0.382 nan 8.230 nan 0.000 0.507 196 N N -0.740 117.909 118.700 -0.085 0.000 2.688 196 N HA -0.246 4.492 4.740 -0.002 0.000 0.258 196 N C 0.333 175.975 175.510 0.220 0.000 1.016 196 N CA 0.219 53.306 53.050 0.062 0.000 0.747 196 N CB -0.669 37.856 38.487 0.064 0.000 0.895 196 N HN 0.398 nan 8.380 nan 0.000 0.543 197 W N 0.076 121.394 121.300 0.029 0.000 2.436 197 W HA 0.133 4.792 4.660 -0.002 0.000 0.284 197 W C 1.365 177.909 176.519 0.040 0.000 1.225 197 W CA 0.817 58.178 57.345 0.026 0.000 1.271 197 W CB -0.286 29.179 29.460 0.009 0.000 1.114 197 W HN 0.423 nan 8.180 nan 0.000 0.559 198 M N -2.785 116.996 119.600 0.302 0.000 2.956 198 M HA 0.229 4.707 4.480 -0.002 0.000 0.272 198 M C -0.591 175.830 176.300 0.202 0.000 1.132 198 M CA -0.920 54.511 55.300 0.219 0.000 0.805 198 M CB 1.715 34.445 32.600 0.215 0.000 1.639 198 M HN -0.254 nan 8.290 nan 0.000 0.520 199 H N 2.954 122.050 119.070 0.043 0.000 3.217 199 H HA 0.136 4.690 4.556 -0.002 0.000 0.272 199 H C -1.527 173.773 175.328 -0.046 0.000 0.929 199 H CA 1.079 57.087 56.048 -0.066 0.000 1.425 199 H CB -0.202 29.510 29.762 -0.083 0.000 1.505 199 H HN 0.585 nan 8.280 nan 0.000 0.542 200 Y N 3.468 123.832 120.300 0.108 0.000 2.326 200 Y HA 0.312 4.861 4.550 -0.002 0.000 0.324 200 Y C 0.103 176.093 175.900 0.149 0.000 1.291 200 Y CA -1.105 57.057 58.100 0.103 0.000 1.348 200 Y CB 0.563 39.031 38.460 0.014 0.000 1.294 200 Y HN 0.672 nan 8.280 nan 0.000 0.525 201 N N -0.794 118.110 118.700 0.340 0.000 3.091 201 N HA 0.214 4.953 4.740 -0.002 0.000 0.329 201 N C 0.272 175.889 175.510 0.178 0.000 1.430 201 N CA -0.759 52.410 53.050 0.199 0.000 0.755 201 N CB 1.076 39.628 38.487 0.108 0.000 1.626 201 N HN 0.766 nan 8.380 nan 0.000 0.614 202 Q N -1.209 118.593 119.800 0.004 0.000 2.297 202 Q HA -0.076 4.262 4.340 -0.002 0.000 0.204 202 Q C 0.852 176.783 176.000 -0.115 0.000 0.962 202 Q CA 1.696 57.378 55.803 -0.203 0.000 0.879 202 Q CB -0.580 27.734 28.738 -0.706 0.000 0.947 202 Q HN 0.810 nan 8.270 nan 0.000 0.462 203 T N -0.715 113.849 114.554 0.017 0.000 3.098 203 T HA -0.041 4.307 4.350 -0.002 0.000 0.266 203 T C 1.911 176.720 174.700 0.182 0.000 1.145 203 T CA 0.760 62.935 62.100 0.125 0.000 1.092 203 T CB -0.561 68.391 68.868 0.140 0.000 0.908 203 T HN 0.339 nan 8.240 nan 0.000 0.526 204 V N 0.509 120.514 119.914 0.151 0.000 2.380 204 V HA -0.236 3.883 4.120 -0.002 0.000 0.251 204 V C 2.063 178.274 176.094 0.195 0.000 1.063 204 V CA 2.142 64.519 62.300 0.128 0.000 1.055 204 V CB -0.831 30.988 31.823 -0.006 0.000 0.657 204 V HN 0.267 nan 8.190 nan 0.000 0.455 205 D N 0.416 120.945 120.400 0.214 0.000 2.144 205 D HA -0.036 4.602 4.640 -0.002 0.000 0.200 205 D C 2.222 178.638 176.300 0.193 0.000 0.978 205 D CA 1.437 55.564 54.000 0.212 0.000 0.833 205 D CB -0.120 40.868 40.800 0.312 0.000 0.961 205 D HN 0.444 nan 8.370 nan 0.000 0.470 206 I N 0.396 121.105 120.570 0.232 0.000 2.286 206 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 206 I C 2.380 178.613 176.117 0.192 0.000 1.115 206 I CA 0.665 62.075 61.300 0.183 0.000 1.392 206 I CB -0.959 37.154 38.000 0.188 0.000 1.065 206 I HN 0.274 nan 8.210 nan 0.000 0.418 207 W N 2.366 123.723 121.300 0.094 0.000 2.335 207 W HA -0.250 4.409 4.660 -0.002 0.000 0.311 207 W C 2.560 179.153 176.519 0.124 0.000 1.213 207 W CA 2.038 59.448 57.345 0.108 0.000 1.274 207 W CB -0.313 29.196 29.460 0.082 0.000 1.148 207 W HN 0.122 nan 8.180 nan 0.000 0.498 208 S N 0.828 116.715 115.700 0.313 0.000 2.370 208 S HA -0.201 4.268 4.470 -0.002 0.000 0.226 208 S C 1.860 176.507 174.600 0.077 0.000 1.033 208 S CA 1.743 60.078 58.200 0.224 0.000 1.011 208 S CB -0.903 62.396 63.200 0.166 0.000 0.852 208 S HN 0.141 nan 8.310 nan 0.000 0.457 209 V N 1.984 121.912 119.914 0.024 0.000 2.287 209 V HA -0.182 3.936 4.120 -0.002 0.000 0.248 209 V C 2.700 178.761 176.094 -0.056 0.000 1.053 209 V CA 1.977 64.261 62.300 -0.026 0.000 1.027 209 V CB -1.664 30.147 31.823 -0.021 0.000 0.646 209 V HN 0.594 nan 8.190 nan 0.000 0.447 210 G N -0.952 107.785 108.800 -0.106 0.000 2.476 210 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 210 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 210 G C 1.719 176.487 174.900 -0.220 0.000 1.164 210 G CA 1.477 46.456 45.100 -0.202 0.000 0.768 210 G HN 0.557 nan 8.290 nan 0.000 0.560 211 C N 0.183 119.372 119.300 -0.185 0.000 2.440 211 C HA 0.099 4.558 4.460 -0.002 0.000 0.278 211 C C 2.837 177.852 174.990 0.042 0.000 1.295 211 C CA 0.392 59.351 59.018 -0.098 0.000 1.738 211 C CB -0.982 26.806 27.740 0.080 0.000 1.987 211 C HN 0.467 nan 8.230 nan 0.000 0.492 212 I N 0.429 121.051 120.570 0.086 0.000 2.233 212 I HA -0.239 3.930 4.170 -0.002 0.000 0.243 212 I C 2.657 178.766 176.117 -0.012 0.000 1.093 212 I CA 1.564 62.898 61.300 0.056 0.000 1.380 212 I CB -0.451 37.521 38.000 -0.047 0.000 1.067 212 I HN 0.328 nan 8.210 nan 0.000 0.413 213 M N 0.915 120.482 119.600 -0.056 0.000 2.080 213 M HA -0.249 4.230 4.480 -0.002 0.000 0.260 213 M C 2.444 178.660 176.300 -0.140 0.000 1.068 213 M CA 2.323 57.577 55.300 -0.078 0.000 1.109 213 M CB -0.164 32.375 32.600 -0.101 0.000 1.342 213 M HN 0.262 nan 8.290 nan 0.000 0.405 214 A N 0.101 122.791 122.820 -0.216 0.000 1.873 214 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 214 A C 1.966 179.511 177.584 -0.066 0.000 1.193 214 A CA 2.290 54.186 52.037 -0.235 0.000 0.629 214 A CB -1.146 17.730 19.000 -0.206 0.000 0.826 214 A HN 0.746 nan 8.150 nan 0.000 0.447 215 E N -0.265 119.912 120.200 -0.039 0.000 2.110 215 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 215 E C 1.908 178.516 176.600 0.013 0.000 0.988 215 E CA 1.056 57.458 56.400 0.004 0.000 0.804 215 E CB -0.216 29.525 29.700 0.069 0.000 0.745 215 E HN 0.651 nan 8.360 nan 0.000 0.458 216 L N 0.299 121.526 121.223 0.006 0.000 2.093 216 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 216 L C 2.485 179.374 176.870 0.030 0.000 1.085 216 L CA 0.784 55.638 54.840 0.022 0.000 0.755 216 L CB -0.349 41.728 42.059 0.031 0.000 0.904 216 L HN 0.271 nan 8.230 nan 0.000 0.435 217 L N -0.558 120.668 121.223 0.005 0.000 2.072 217 L HA -0.136 4.202 4.340 -0.002 0.000 0.205 217 L C 2.618 179.517 176.870 0.049 0.000 1.079 217 L CA 1.819 56.670 54.840 0.018 0.000 0.752 217 L CB -0.568 41.462 42.059 -0.049 0.000 0.906 217 L HN 0.416 nan 8.230 nan 0.000 0.436 218 T N -4.773 109.813 114.554 0.053 0.000 3.014 218 T HA 0.228 4.577 4.350 -0.002 0.000 0.250 218 T C 1.489 176.199 174.700 0.017 0.000 1.060 218 T CA 0.471 62.598 62.100 0.045 0.000 1.040 218 T CB 0.671 69.562 68.868 0.039 0.000 0.971 218 T HN 0.403 nan 8.240 nan 0.000 0.497 219 G N 1.869 110.680 108.800 0.018 0.000 2.162 219 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.260 219 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.260 219 G C 0.026 174.926 174.900 -0.000 0.000 0.976 219 G CA -0.041 45.067 45.100 0.014 0.000 0.655 219 G HN 0.668 nan 8.290 nan 0.000 0.533 220 R N 0.021 120.509 120.500 -0.021 0.000 2.744 220 R HA 0.528 4.867 4.340 -0.002 0.000 0.279 220 R C -0.045 176.195 176.300 -0.100 0.000 0.977 220 R CA -0.404 55.660 56.100 -0.060 0.000 0.906 220 R CB 0.770 31.017 30.300 -0.088 0.000 1.197 220 R HN 0.156 nan 8.270 nan 0.000 0.463 221 T N 2.740 117.198 114.554 -0.159 0.000 2.908 221 T HA -0.025 4.323 4.350 -0.002 0.000 0.301 221 T C 1.633 176.122 174.700 -0.351 0.000 1.019 221 T CA -0.206 61.733 62.100 -0.269 0.000 1.152 221 T CB 0.520 69.067 68.868 -0.535 0.000 0.966 221 T HN 0.350 nan 8.240 nan 0.000 0.540 222 L N 2.535 123.512 121.223 -0.410 0.000 1.994 222 L HA 0.154 4.493 4.340 -0.002 0.000 0.208 222 L C 0.492 176.925 176.870 -0.727 0.000 1.071 222 L CA 1.817 56.270 54.840 -0.646 0.000 0.745 222 L CB -0.304 41.223 42.059 -0.887 0.000 0.892 222 L HN 0.662 nan 8.230 nan 0.000 0.431 223 F N 0.872 120.648 119.950 -0.290 0.000 2.523 223 F HA 0.391 4.916 4.527 -0.002 0.000 0.322 223 F C -2.073 173.425 175.800 -0.504 0.000 1.361 223 F CA -2.662 55.187 58.000 -0.252 0.000 1.151 223 F CB -0.015 38.943 39.000 -0.070 0.000 1.391 223 F HN 0.050 nan 8.300 nan 0.000 0.566 224 P HA 0.146 nan 4.420 nan 0.000 0.231 224 P C 0.654 177.690 177.300 -0.440 0.000 1.811 224 P CA 0.275 62.569 63.100 -1.343 0.000 1.051 224 P CB 0.338 31.334 31.700 -1.173 0.000 1.951 225 G N 1.480 110.230 108.800 -0.084 0.000 2.544 225 G HA2 0.195 4.153 3.960 -0.002 0.000 0.242 225 G HA3 0.195 4.153 3.960 -0.002 0.000 0.242 225 G C 1.123 176.278 174.900 0.424 0.000 1.247 225 G CA -0.180 45.036 45.100 0.194 0.000 0.840 225 G HN 0.345 nan 8.290 nan 0.000 0.578 226 T N -2.334 112.428 114.554 0.346 0.000 3.100 226 T HA 0.252 4.601 4.350 -0.002 0.000 0.253 226 T C 0.277 175.127 174.700 0.250 0.000 1.118 226 T CA 0.665 62.988 62.100 0.372 0.000 1.058 226 T CB -0.325 68.664 68.868 0.203 0.000 0.953 226 T HN 0.810 nan 8.240 nan 0.000 0.515 227 D N -1.754 118.765 120.400 0.197 0.000 2.808 227 D HA 0.170 4.809 4.640 -0.002 0.000 0.294 227 D C -0.054 176.332 176.300 0.144 0.000 1.278 227 D CA -0.834 53.265 54.000 0.166 0.000 0.756 227 D CB 0.043 40.936 40.800 0.155 0.000 1.271 227 D HN -0.080 nan 8.370 nan 0.000 0.425 228 H N -0.314 118.767 119.070 0.018 0.000 2.352 228 H HA -0.011 4.543 4.556 -0.002 0.000 0.299 228 H C 1.572 176.900 175.328 -0.000 0.000 1.097 228 H CA 1.790 57.830 56.048 -0.013 0.000 1.311 228 H CB -0.072 29.660 29.762 -0.050 0.000 1.377 228 H HN 0.350 nan 8.280 nan 0.000 0.504 229 I N 0.205 120.861 120.570 0.143 0.000 2.286 229 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 229 I C 2.066 178.252 176.117 0.114 0.000 1.104 229 I CA 1.262 62.625 61.300 0.106 0.000 1.397 229 I CB -0.891 37.138 38.000 0.048 0.000 1.072 229 I HN 0.261 nan 8.210 nan 0.000 0.417 230 D N 0.739 121.202 120.400 0.106 0.000 2.104 230 D HA -0.278 4.361 4.640 -0.002 0.000 0.194 230 D C 2.262 178.615 176.300 0.088 0.000 0.994 230 D CA 1.513 55.572 54.000 0.099 0.000 0.830 230 D CB 0.025 40.889 40.800 0.107 0.000 0.959 230 D HN 0.283 nan 8.370 nan 0.000 0.452 231 Q N -0.791 119.059 119.800 0.084 0.000 2.084 231 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 231 Q C 2.213 178.200 176.000 -0.021 0.000 0.978 231 Q CA 1.071 56.903 55.803 0.049 0.000 0.844 231 Q CB -0.203 28.563 28.738 0.047 0.000 0.898 231 Q HN 0.384 nan 8.270 nan 0.000 0.426 232 L N 1.030 122.255 121.223 0.003 0.000 2.046 232 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 232 L C 1.855 178.739 176.870 0.024 0.000 1.077 232 L CA 1.874 56.711 54.840 -0.005 0.000 0.747 232 L CB -0.254 41.866 42.059 0.102 0.000 0.896 232 L HN 0.052 nan 8.230 nan 0.000 0.432 233 K N -0.630 119.810 120.400 0.067 0.000 2.057 233 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 233 K C 2.080 178.714 176.600 0.056 0.000 1.049 233 K CA 1.695 58.024 56.287 0.070 0.000 0.931 233 K CB -0.366 32.184 32.500 0.082 0.000 0.714 233 K HN 0.354 nan 8.250 nan 0.000 0.440 234 L N 0.833 122.092 121.223 0.060 0.000 2.043 234 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 234 L C 2.379 179.313 176.870 0.107 0.000 1.075 234 L CA 1.303 56.214 54.840 0.117 0.000 0.752 234 L CB -0.549 41.623 42.059 0.188 0.000 0.891 234 L HN 0.188 nan 8.230 nan 0.000 0.432 235 I N -0.366 120.109 120.570 -0.158 0.000 2.163 235 I HA -0.298 3.871 4.170 -0.002 0.000 0.240 235 I C 2.418 178.540 176.117 0.008 0.000 1.081 235 I CA 1.310 62.382 61.300 -0.379 0.000 1.353 235 I CB -0.237 37.440 38.000 -0.539 0.000 1.054 235 I HN 0.187 nan 8.210 nan 0.000 0.407 236 L N 0.181 121.427 121.223 0.038 0.000 2.141 236 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 236 L C 2.721 179.654 176.870 0.106 0.000 1.094 236 L CA 1.097 55.992 54.840 0.091 0.000 0.763 236 L CB -0.635 41.468 42.059 0.075 0.000 0.908 236 L HN 0.242 nan 8.230 nan 0.000 0.437 237 R N 0.484 121.041 120.500 0.096 0.000 2.091 237 R HA -0.220 4.119 4.340 -0.002 0.000 0.238 237 R C 2.294 178.666 176.300 0.120 0.000 1.136 237 R CA 1.554 57.709 56.100 0.091 0.000 0.959 237 R CB -0.220 30.123 30.300 0.072 0.000 0.856 237 R HN 0.193 nan 8.270 nan 0.000 0.437 238 L N 0.161 121.489 121.223 0.175 0.000 2.023 238 L HA -0.070 4.269 4.340 -0.002 0.000 0.205 238 L C 2.032 179.092 176.870 0.316 0.000 1.073 238 L CA 1.741 56.699 54.840 0.196 0.000 0.745 238 L CB -0.118 42.091 42.059 0.250 0.000 0.900 238 L HN 0.219 nan 8.230 nan 0.000 0.435 239 V N -2.687 117.428 119.914 0.335 0.000 3.650 239 V HA 0.589 4.708 4.120 -0.002 0.000 0.271 239 V C 0.880 177.116 176.094 0.237 0.000 1.281 239 V CA 0.160 62.681 62.300 0.368 0.000 1.120 239 V CB -1.013 31.070 31.823 0.432 0.000 0.856 239 V HN 0.660 nan 8.190 nan 0.000 0.443 240 G N 1.016 109.924 108.800 0.180 0.000 2.690 240 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.686 240 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.686 240 G C -0.285 174.675 174.900 0.100 0.000 1.277 240 G CA -0.334 44.838 45.100 0.120 0.000 0.799 240 G HN 1.280 nan 8.290 nan 0.000 0.613 241 T N 0.608 115.198 114.554 0.061 0.000 2.913 241 T HA 0.617 4.966 4.350 -0.002 0.000 0.297 241 T C -1.810 172.903 174.700 0.023 0.000 1.029 241 T CA -0.731 61.390 62.100 0.034 0.000 1.104 241 T CB 1.229 70.097 68.868 -0.001 0.000 0.964 241 T HN 0.576 nan 8.240 nan 0.000 0.532 242 P HA 0.338 nan 4.420 nan 0.000 0.269 242 P C 0.538 177.815 177.300 -0.037 0.000 1.215 242 P CA -0.221 62.863 63.100 -0.026 0.000 0.780 242 P CB 0.126 31.761 31.700 -0.109 0.000 0.898 243 G N 0.143 108.928 108.800 -0.025 0.000 2.535 243 G HA2 0.401 4.360 3.960 -0.002 0.000 0.303 243 G HA3 0.401 4.360 3.960 -0.002 0.000 0.303 243 G C 1.054 175.926 174.900 -0.046 0.000 1.237 243 G CA -0.128 44.956 45.100 -0.028 0.000 0.986 243 G HN 0.466 nan 8.290 nan 0.000 0.494 244 A N -0.869 121.927 122.820 -0.040 0.000 1.986 244 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 244 A C 2.043 179.600 177.584 -0.044 0.000 1.171 244 A CA 2.255 54.265 52.037 -0.045 0.000 0.640 244 A CB -0.512 18.468 19.000 -0.033 0.000 0.811 244 A HN 0.797 nan 8.150 nan 0.000 0.451 245 E N -0.729 119.453 120.200 -0.030 0.000 2.072 245 E HA -0.166 4.182 4.350 -0.002 0.000 0.190 245 E C 1.907 178.490 176.600 -0.029 0.000 0.982 245 E CA 1.246 57.633 56.400 -0.022 0.000 0.803 245 E CB -0.205 29.490 29.700 -0.008 0.000 0.755 245 E HN 0.439 nan 8.360 nan 0.000 0.453 246 L N 1.124 122.326 121.223 -0.035 0.000 2.056 246 L HA -0.093 4.245 4.340 -0.002 0.000 0.207 246 L C 2.181 178.981 176.870 -0.116 0.000 1.078 246 L CA 1.380 56.189 54.840 -0.052 0.000 0.749 246 L CB -0.517 41.520 42.059 -0.038 0.000 0.901 246 L HN 0.248 nan 8.230 nan 0.000 0.433 247 L N -0.447 120.694 121.223 -0.136 0.000 2.021 247 L HA -0.325 4.013 4.340 -0.002 0.000 0.215 247 L C 2.591 179.379 176.870 -0.137 0.000 1.074 247 L CA 1.880 56.615 54.840 -0.176 0.000 0.760 247 L CB -0.603 41.372 42.059 -0.140 0.000 0.889 247 L HN 0.281 nan 8.230 nan 0.000 0.433 248 K N -0.012 120.336 120.400 -0.086 0.000 2.211 248 K HA -0.192 4.126 4.320 -0.002 0.000 0.204 248 K C 1.864 178.434 176.600 -0.051 0.000 1.047 248 K CA 1.294 57.545 56.287 -0.060 0.000 0.935 248 K CB 0.012 32.487 32.500 -0.040 0.000 0.728 248 K HN 0.311 nan 8.250 nan 0.000 0.452 249 K N 0.162 120.530 120.400 -0.052 0.000 2.426 249 K HA 0.105 4.424 4.320 -0.002 0.000 0.193 249 K C 0.081 176.668 176.600 -0.022 0.000 1.028 249 K CA 0.173 56.447 56.287 -0.022 0.000 1.047 249 K CB 0.360 32.861 32.500 0.001 0.000 0.821 249 K HN 0.077 nan 8.250 nan 0.000 0.513 250 I N 2.392 122.907 120.570 -0.092 0.000 2.329 250 I HA -0.055 4.114 4.170 -0.002 0.000 0.295 250 I C 1.112 177.196 176.117 -0.056 0.000 1.109 250 I CA -0.151 61.080 61.300 -0.116 0.000 1.297 250 I CB 1.140 38.915 38.000 -0.375 0.000 1.433 250 I HN 0.103 nan 8.210 nan 0.000 0.509 251 S N 2.130 117.837 115.700 0.012 0.000 2.461 251 S HA -0.066 4.402 4.470 -0.002 0.000 0.228 251 S C 1.173 175.787 174.600 0.022 0.000 1.005 251 S CA -0.191 58.020 58.200 0.018 0.000 0.942 251 S CB -0.025 63.199 63.200 0.040 0.000 0.776 251 S HN 0.592 nan 8.310 nan 0.000 0.514 252 S N 2.141 117.866 115.700 0.041 0.000 2.437 252 S HA 0.099 4.568 4.470 -0.002 0.000 0.304 252 S C 1.061 175.669 174.600 0.014 0.000 1.167 252 S CA -0.469 57.760 58.200 0.049 0.000 1.106 252 S CB 0.150 63.416 63.200 0.109 0.000 1.099 252 S HN 0.564 nan 8.310 nan 0.000 0.524 253 E N 3.736 123.942 120.200 0.009 0.000 2.171 253 E HA -0.154 4.194 4.350 -0.002 0.000 0.197 253 E C 1.811 178.416 176.600 0.008 0.000 0.997 253 E CA 1.452 57.851 56.400 -0.002 0.000 0.810 253 E CB -0.227 29.474 29.700 0.001 0.000 0.738 253 E HN 0.712 nan 8.360 nan 0.000 0.467 254 S N -0.565 115.152 115.700 0.028 0.000 2.357 254 S HA -0.077 4.392 4.470 -0.002 0.000 0.221 254 S C 2.001 176.649 174.600 0.080 0.000 1.031 254 S CA 1.090 59.318 58.200 0.047 0.000 0.982 254 S CB -0.266 62.960 63.200 0.043 0.000 0.853 254 S HN 0.460 nan 8.310 nan 0.000 0.458 255 A N 1.644 124.519 122.820 0.091 0.000 1.908 255 A HA -0.122 4.196 4.320 -0.002 0.000 0.218 255 A C 2.181 179.777 177.584 0.019 0.000 1.181 255 A CA 1.785 53.906 52.037 0.139 0.000 0.627 255 A CB -0.720 18.404 19.000 0.207 0.000 0.818 255 A HN 0.588 nan 8.150 nan 0.000 0.445 256 R N -0.516 119.937 120.500 -0.078 0.000 2.073 256 R HA -0.187 4.152 4.340 -0.002 0.000 0.234 256 R C 2.182 178.429 176.300 -0.087 0.000 1.134 256 R CA 1.848 57.858 56.100 -0.151 0.000 0.952 256 R CB -0.407 29.816 30.300 -0.129 0.000 0.850 256 R HN 0.674 nan 8.270 nan 0.000 0.433 257 N N -0.843 117.843 118.700 -0.023 0.000 2.149 257 N HA -0.243 4.496 4.740 -0.002 0.000 0.188 257 N C 1.662 177.187 175.510 0.026 0.000 1.019 257 N CA 1.372 54.420 53.050 -0.002 0.000 0.857 257 N CB -0.186 38.315 38.487 0.024 0.000 0.997 257 N HN 0.277 nan 8.380 nan 0.000 0.426 258 Y N 1.622 121.909 120.300 -0.022 0.000 2.163 258 Y HA -0.103 4.446 4.550 -0.002 0.000 0.288 258 Y C 1.828 177.724 175.900 -0.007 0.000 1.136 258 Y CA 1.684 59.784 58.100 -0.000 0.000 1.147 258 Y CB -0.449 38.029 38.460 0.030 0.000 0.987 258 Y HN 0.153 nan 8.280 nan 0.000 0.509 259 I N -0.395 120.021 120.570 -0.257 0.000 2.335 259 I HA -0.310 3.859 4.170 -0.002 0.000 0.251 259 I C 1.870 177.809 176.117 -0.296 0.000 1.129 259 I CA 1.619 62.716 61.300 -0.339 0.000 1.402 259 I CB -0.988 36.882 38.000 -0.217 0.000 1.069 259 I HN 0.294 nan 8.210 nan 0.000 0.424 260 Q N 1.345 121.017 119.800 -0.214 0.000 2.500 260 Q HA -0.088 4.251 4.340 -0.002 0.000 0.213 260 Q C 2.260 178.171 176.000 -0.149 0.000 0.974 260 Q CA 1.455 57.166 55.803 -0.153 0.000 0.918 260 Q CB -0.074 28.600 28.738 -0.108 0.000 0.980 260 Q HN 0.724 nan 8.270 nan 0.000 0.505 261 S N -0.584 114.988 115.700 -0.213 0.000 2.528 261 S HA 0.084 4.553 4.470 -0.002 0.000 0.219 261 S C 0.747 175.248 174.600 -0.166 0.000 0.985 261 S CA -0.218 57.885 58.200 -0.161 0.000 0.914 261 S CB 0.013 63.132 63.200 -0.136 0.000 0.776 261 S HN 0.149 nan 8.310 nan 0.000 0.526 262 L N 2.415 123.504 121.223 -0.224 0.000 2.395 262 L HA 0.309 4.647 4.340 -0.002 0.000 0.269 262 L C 0.283 177.101 176.870 -0.087 0.000 1.133 262 L CA -0.558 54.187 54.840 -0.160 0.000 0.812 262 L CB 0.620 42.567 42.059 -0.187 0.000 1.125 262 L HN 0.036 nan 8.230 nan 0.000 0.452 263 T N 2.440 116.963 114.554 -0.050 0.000 2.902 263 T HA 0.036 4.384 4.350 -0.002 0.000 0.301 263 T C 0.160 174.844 174.700 -0.025 0.000 1.012 263 T CA -0.275 61.807 62.100 -0.030 0.000 1.151 263 T CB 0.228 69.088 68.868 -0.014 0.000 0.946 263 T HN 0.466 nan 8.240 nan 0.000 0.542 264 Q N 2.652 122.439 119.800 -0.022 0.000 2.361 264 Q HA 0.325 4.664 4.340 -0.002 0.000 0.276 264 Q C -0.297 175.704 176.000 0.002 0.000 1.022 264 Q CA 0.472 56.267 55.803 -0.014 0.000 0.898 264 Q CB 0.486 29.215 28.738 -0.014 0.000 1.246 264 Q HN 0.565 nan 8.270 nan 0.000 0.410 265 M N 3.288 122.896 119.600 0.014 0.000 2.378 265 M HA 0.407 4.885 4.480 -0.002 0.000 0.289 265 M C -2.441 173.884 176.300 0.041 0.000 1.136 265 M CA -2.050 53.267 55.300 0.028 0.000 0.917 265 M CB 2.603 35.225 32.600 0.036 0.000 1.669 265 M HN 0.420 nan 8.290 nan 0.000 0.461 266 P HA 0.196 nan 4.420 nan 0.000 0.278 266 P C -1.387 175.962 177.300 0.082 0.000 1.258 266 P CA -0.555 62.577 63.100 0.053 0.000 0.811 266 P CB 0.721 32.447 31.700 0.043 0.000 1.063 267 K N 2.056 122.513 120.400 0.096 0.000 2.448 267 K HA 0.120 4.438 4.320 -0.002 0.000 0.278 267 K C 0.201 176.896 176.600 0.159 0.000 1.009 267 K CA -0.037 56.339 56.287 0.148 0.000 0.995 267 K CB 0.044 32.617 32.500 0.122 0.000 0.917 267 K HN 0.393 nan 8.250 nan 0.000 0.481 268 M N 2.704 122.442 119.600 0.231 0.000 2.202 268 M HA 0.020 4.499 4.480 -0.002 0.000 0.316 268 M C 0.653 177.121 176.300 0.279 0.000 1.138 268 M CA -0.357 55.062 55.300 0.199 0.000 1.151 268 M CB 0.465 33.148 32.600 0.139 0.000 1.422 268 M HN 0.615 nan 8.290 nan 0.000 0.471 269 N N 1.148 119.959 118.700 0.184 0.000 2.416 269 N HA 0.006 4.744 4.740 -0.002 0.000 0.265 269 N C -0.056 175.629 175.510 0.292 0.000 1.195 269 N CA 0.268 53.432 53.050 0.191 0.000 0.943 269 N CB 0.355 38.900 38.487 0.097 0.000 1.115 269 N HN 0.443 nan 8.380 nan 0.000 0.481 270 F N 2.523 122.509 119.950 0.061 0.000 2.325 270 F HA 0.040 4.565 4.527 -0.002 0.000 0.299 270 F C 2.271 178.158 175.800 0.144 0.000 1.090 270 F CA 0.562 58.644 58.000 0.135 0.000 1.392 270 F CB -0.850 38.294 39.000 0.239 0.000 1.053 270 F HN 0.667 nan 8.300 nan 0.000 0.521 271 A N -0.023 122.956 122.820 0.264 0.000 2.019 271 A HA -0.181 4.137 4.320 -0.002 0.000 0.219 271 A C 1.964 179.594 177.584 0.076 0.000 1.164 271 A CA 1.737 53.865 52.037 0.153 0.000 0.644 271 A CB -0.586 18.474 19.000 0.101 0.000 0.805 271 A HN 0.311 nan 8.150 nan 0.000 0.449 272 N N -0.644 118.082 118.700 0.042 0.000 2.422 272 N HA 0.038 4.776 4.740 -0.002 0.000 0.181 272 N C 1.367 176.804 175.510 -0.122 0.000 1.080 272 N CA 0.968 54.004 53.050 -0.024 0.000 0.893 272 N CB 0.318 38.798 38.487 -0.011 0.000 0.973 272 N HN 0.317 nan 8.380 nan 0.000 0.456 273 V N -0.278 119.496 119.914 -0.232 0.000 2.436 273 V HA 0.078 4.197 4.120 -0.002 0.000 0.240 273 V C 0.344 176.032 176.094 -0.677 0.000 1.040 273 V CA 0.826 62.786 62.300 -0.567 0.000 1.052 273 V CB -0.285 30.961 31.823 -0.961 0.000 0.707 273 V HN 0.009 nan 8.190 nan 0.000 0.469 274 F N 1.267 121.157 119.950 -0.100 0.000 2.660 274 F HA 0.444 4.969 4.527 -0.002 0.000 0.342 274 F C 0.447 176.219 175.800 -0.047 0.000 1.195 274 F CA -0.680 57.269 58.000 -0.085 0.000 1.300 274 F CB -1.068 37.877 39.000 -0.090 0.000 1.616 274 F HN -0.010 nan 8.300 nan 0.000 0.592 275 I N 1.310 121.896 120.570 0.026 0.000 2.683 275 I HA 0.132 4.301 4.170 -0.002 0.000 0.286 275 I C 1.499 177.642 176.117 0.044 0.000 1.175 275 I CA 0.764 62.078 61.300 0.024 0.000 1.429 275 I CB 0.030 38.022 38.000 -0.014 0.000 1.371 275 I HN 0.729 nan 8.210 nan 0.000 0.569 276 G N 4.078 112.903 108.800 0.042 0.000 2.184 276 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.264 276 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.264 276 G C 0.446 175.374 174.900 0.047 0.000 0.975 276 G CA 0.071 45.194 45.100 0.038 0.000 0.642 276 G HN 1.026 nan 8.290 nan 0.000 0.536 277 A N -0.015 122.843 122.820 0.064 0.000 2.386 277 A HA 0.548 4.867 4.320 -0.002 0.000 0.248 277 A C 0.771 178.370 177.584 0.024 0.000 1.082 277 A CA 0.399 52.463 52.037 0.044 0.000 0.789 277 A CB 0.240 19.264 19.000 0.041 0.000 1.025 277 A HN 0.844 nan 8.150 nan 0.000 0.490 278 N N 1.653 120.364 118.700 0.019 0.000 2.294 278 N HA -0.004 4.734 4.740 -0.002 0.000 0.263 278 N C -1.785 173.714 175.510 -0.019 0.000 1.281 278 N CA -1.175 51.893 53.050 0.030 0.000 0.846 278 N CB 0.697 39.251 38.487 0.111 0.000 1.061 278 N HN 0.202 nan 8.380 nan 0.000 0.478 279 P HA -0.101 nan 4.420 nan 0.000 0.219 279 P C 1.360 178.647 177.300 -0.021 0.000 1.146 279 P CA 1.053 64.154 63.100 0.002 0.000 0.808 279 P CB 0.265 31.976 31.700 0.019 0.000 0.779 280 L N -1.519 119.700 121.223 -0.006 0.000 2.156 280 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 280 L C 2.417 179.117 176.870 -0.284 0.000 1.095 280 L CA 1.158 56.014 54.840 0.026 0.000 0.770 280 L CB -0.995 41.174 42.059 0.183 0.000 0.914 280 L HN -0.042 nan 8.230 nan 0.000 0.439 281 A N -0.156 122.322 122.820 -0.571 0.000 1.898 281 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 281 A C 2.314 179.571 177.584 -0.544 0.000 1.181 281 A CA 1.512 52.943 52.037 -1.010 0.000 0.620 281 A CB -0.689 17.802 19.000 -0.849 0.000 0.819 281 A HN 0.178 nan 8.150 nan 0.000 0.442 282 V N 0.449 120.191 119.914 -0.287 0.000 2.343 282 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 282 V C 2.290 178.325 176.094 -0.098 0.000 1.051 282 V CA 2.489 64.719 62.300 -0.117 0.000 1.036 282 V CB -0.824 31.021 31.823 0.037 0.000 0.654 282 V HN 0.756 nan 8.190 nan 0.000 0.451 283 D N -0.295 120.044 120.400 -0.102 0.000 2.097 283 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 283 D C 2.002 178.230 176.300 -0.120 0.000 0.989 283 D CA 1.245 55.220 54.000 -0.042 0.000 0.827 283 D CB -0.099 40.760 40.800 0.099 0.000 0.966 283 D HN 0.255 nan 8.370 nan 0.000 0.456 284 L N 0.329 121.341 121.223 -0.350 0.000 2.012 284 L HA -0.091 4.247 4.340 -0.002 0.000 0.210 284 L C 2.140 178.857 176.870 -0.256 0.000 1.073 284 L CA 1.543 56.086 54.840 -0.495 0.000 0.748 284 L CB -0.671 40.924 42.059 -0.773 0.000 0.891 284 L HN 0.225 nan 8.230 nan 0.000 0.431 285 L N -0.673 120.402 121.223 -0.247 0.000 2.043 285 L HA -0.269 4.069 4.340 -0.002 0.000 0.212 285 L C 2.535 179.419 176.870 0.023 0.000 1.075 285 L CA 1.666 56.433 54.840 -0.122 0.000 0.752 285 L CB -0.616 41.332 42.059 -0.185 0.000 0.891 285 L HN 0.389 nan 8.230 nan 0.000 0.432 286 E N -0.111 120.029 120.200 -0.100 0.000 2.153 286 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 286 E C 2.111 178.628 176.600 -0.138 0.000 0.988 286 E CA 1.041 57.246 56.400 -0.325 0.000 0.811 286 E CB 0.071 29.502 29.700 -0.450 0.000 0.746 286 E HN 0.456 nan 8.360 nan 0.000 0.466 287 K N -0.285 120.073 120.400 -0.071 0.000 2.243 287 K HA 0.048 4.366 4.320 -0.002 0.000 0.201 287 K C 1.971 178.592 176.600 0.035 0.000 1.051 287 K CA 0.667 56.952 56.287 -0.004 0.000 0.970 287 K CB 0.156 32.668 32.500 0.019 0.000 0.755 287 K HN 0.102 nan 8.250 nan 0.000 0.465 288 M N 0.293 119.900 119.600 0.012 0.000 2.248 288 M HA 0.009 4.487 4.480 -0.002 0.000 0.265 288 M C 0.774 177.108 176.300 0.056 0.000 1.079 288 M CA 0.999 56.320 55.300 0.035 0.000 1.150 288 M CB 0.208 32.793 32.600 -0.025 0.000 1.366 288 M HN -0.025 nan 8.290 nan 0.000 0.433 289 L N 1.655 122.889 121.223 0.020 0.000 2.796 289 L HA 0.218 4.557 4.340 -0.002 0.000 0.235 289 L C -0.797 176.251 176.870 0.295 0.000 1.344 289 L CA -0.608 54.208 54.840 -0.041 0.000 1.245 289 L CB -0.383 41.634 42.059 -0.069 0.000 1.556 289 L HN -0.050 nan 8.230 nan 0.000 0.423 290 V N 0.902 121.046 119.914 0.383 0.000 2.398 290 V HA 0.095 4.213 4.120 -0.002 0.000 0.286 290 V C 1.023 177.388 176.094 0.452 0.000 1.026 290 V CA -0.492 62.018 62.300 0.349 0.000 0.868 290 V CB 2.325 34.271 31.823 0.206 0.000 0.982 290 V HN 0.380 nan 8.190 nan 0.000 0.443 291 L N 2.977 124.419 121.223 0.364 0.000 1.989 291 L HA -0.038 4.300 4.340 -0.002 0.000 0.211 291 L C 1.372 178.364 176.870 0.203 0.000 1.071 291 L CA 1.740 56.732 54.840 0.253 0.000 0.749 291 L CB -0.317 41.876 42.059 0.224 0.000 0.890 291 L HN 0.782 nan 8.230 nan 0.000 0.431 292 D N -1.108 119.398 120.400 0.176 0.000 2.349 292 D HA -0.031 4.607 4.640 -0.002 0.000 0.266 292 D C 1.463 177.853 176.300 0.150 0.000 1.293 292 D CA 0.747 54.833 54.000 0.144 0.000 0.926 292 D CB 0.957 41.818 40.800 0.102 0.000 1.090 292 D HN 0.371 nan 8.370 nan 0.000 0.502 293 S N 2.746 118.535 115.700 0.149 0.000 2.419 293 S HA -0.209 4.259 4.470 -0.002 0.000 0.235 293 S C 1.251 175.923 174.600 0.121 0.000 1.019 293 S CA 0.756 59.043 58.200 0.145 0.000 0.982 293 S CB 0.049 63.331 63.200 0.137 0.000 0.789 293 S HN 0.418 nan 8.310 nan 0.000 0.490 294 D N 1.777 122.237 120.400 0.100 0.000 2.263 294 D HA 0.009 4.648 4.640 -0.002 0.000 0.208 294 D C 1.621 177.968 176.300 0.079 0.000 0.971 294 D CA 1.049 55.096 54.000 0.078 0.000 0.867 294 D CB -0.098 40.738 40.800 0.061 0.000 0.929 294 D HN 0.588 nan 8.370 nan 0.000 0.492 295 K N -0.291 120.165 120.400 0.093 0.000 2.358 295 K HA 0.176 4.494 4.320 -0.002 0.000 0.200 295 K C 0.406 177.067 176.600 0.102 0.000 1.030 295 K CA -0.256 56.083 56.287 0.087 0.000 1.097 295 K CB 1.016 33.565 32.500 0.081 0.000 0.862 295 K HN -0.048 nan 8.250 nan 0.000 0.534 296 R N 1.332 121.908 120.500 0.127 0.000 2.590 296 R HA 0.142 4.481 4.340 -0.002 0.000 0.274 296 R C 0.274 176.644 176.300 0.116 0.000 1.061 296 R CA -0.216 55.968 56.100 0.140 0.000 1.081 296 R CB 0.573 30.983 30.300 0.183 0.000 0.984 296 R HN 0.097 nan 8.270 nan 0.000 0.448 297 I N 2.006 122.641 120.570 0.109 0.000 2.752 297 I HA -0.089 4.080 4.170 -0.002 0.000 0.287 297 I C 0.848 177.035 176.117 0.117 0.000 1.188 297 I CA 0.563 61.926 61.300 0.106 0.000 1.427 297 I CB 0.754 38.816 38.000 0.102 0.000 1.365 297 I HN 0.738 nan 8.210 nan 0.000 0.585 298 T N 3.652 118.275 114.554 0.115 0.000 2.862 298 T HA 0.488 4.837 4.350 -0.002 0.000 0.276 298 T C 1.038 175.814 174.700 0.127 0.000 0.974 298 T CA -0.174 62.004 62.100 0.131 0.000 0.966 298 T CB 1.549 70.489 68.868 0.119 0.000 1.072 298 T HN 0.692 nan 8.240 nan 0.000 0.538 299 A N 0.727 123.632 122.820 0.142 0.000 1.877 299 A HA 0.219 4.538 4.320 -0.002 0.000 0.216 299 A C 2.656 180.271 177.584 0.051 0.000 1.186 299 A CA 1.805 53.883 52.037 0.069 0.000 0.620 299 A CB -1.602 17.405 19.000 0.011 0.000 0.822 299 A HN 1.249 nan 8.150 nan 0.000 0.443 300 A N -0.643 122.224 122.820 0.079 0.000 1.902 300 A HA -0.230 4.088 4.320 -0.002 0.000 0.217 300 A C 2.118 179.753 177.584 0.084 0.000 1.181 300 A CA 1.808 53.893 52.037 0.080 0.000 0.623 300 A CB -0.600 18.456 19.000 0.093 0.000 0.818 300 A HN 0.652 nan 8.150 nan 0.000 0.443 301 Q N -0.628 119.229 119.800 0.096 0.000 2.084 301 Q HA -0.050 4.288 4.340 -0.002 0.000 0.202 301 Q C 2.384 178.464 176.000 0.133 0.000 0.978 301 Q CA 1.483 57.349 55.803 0.105 0.000 0.844 301 Q CB -0.404 28.398 28.738 0.107 0.000 0.898 301 Q HN 0.679 nan 8.270 nan 0.000 0.426 302 A N 0.710 123.618 122.820 0.146 0.000 1.930 302 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 302 A C 2.031 179.796 177.584 0.302 0.000 1.175 302 A CA 0.960 53.136 52.037 0.233 0.000 0.627 302 A CB -0.625 18.496 19.000 0.202 0.000 0.815 302 A HN 0.307 nan 8.150 nan 0.000 0.443 303 L N -0.944 120.338 121.223 0.099 0.000 2.187 303 L HA -0.193 4.146 4.340 -0.002 0.000 0.213 303 L C 2.712 179.465 176.870 -0.194 0.000 1.100 303 L CA 0.989 55.831 54.840 0.003 0.000 0.765 303 L CB -0.307 41.742 42.059 -0.017 0.000 0.904 303 L HN 0.443 nan 8.230 nan 0.000 0.437 304 A N -2.365 120.352 122.820 -0.172 0.000 2.251 304 A HA -0.050 4.268 4.320 -0.002 0.000 0.209 304 A C 0.943 178.554 177.584 0.045 0.000 1.187 304 A CA -0.114 51.777 52.037 -0.243 0.000 0.823 304 A CB -0.592 18.384 19.000 -0.040 0.000 0.846 304 A HN 0.311 nan 8.150 nan 0.000 0.486 305 H N -0.007 119.135 119.070 0.121 0.000 2.815 305 H HA 0.301 4.855 4.556 -0.002 0.000 0.350 305 H C 1.448 176.837 175.328 0.102 0.000 1.080 305 H CA 0.464 56.585 56.048 0.121 0.000 1.433 305 H CB 1.207 31.056 29.762 0.146 0.000 1.432 305 H HN 0.163 nan 8.280 nan 0.000 0.592 306 A N 5.153 127.898 122.820 -0.126 0.000 2.024 306 A HA -0.265 4.053 4.320 -0.002 0.000 0.220 306 A C 2.001 179.663 177.584 0.130 0.000 1.164 306 A CA 1.372 53.407 52.037 -0.003 0.000 0.643 306 A CB -0.936 18.005 19.000 -0.099 0.000 0.806 306 A HN 0.860 nan 8.150 nan 0.000 0.451 307 Y N -0.134 120.241 120.300 0.124 0.000 2.181 307 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 307 Y C 1.035 176.751 175.900 -0.308 0.000 1.179 307 Y CA 1.543 59.519 58.100 -0.206 0.000 1.179 307 Y CB -0.459 37.677 38.460 -0.540 0.000 0.973 307 Y HN 0.329 nan 8.280 nan 0.000 0.519 308 F N -0.793 119.251 119.950 0.157 0.000 2.660 308 F HA 0.376 4.901 4.527 -0.002 0.000 0.297 308 F C 1.985 177.811 175.800 0.044 0.000 1.132 308 F CA 0.128 58.174 58.000 0.078 0.000 1.372 308 F CB -1.052 38.081 39.000 0.222 0.000 1.003 308 F HN 0.063 nan 8.300 nan 0.000 0.524 309 A N -0.106 122.784 122.820 0.117 0.000 1.997 309 A HA -0.237 4.082 4.320 -0.002 0.000 0.221 309 A C 2.322 179.888 177.584 -0.031 0.000 1.172 309 A CA 1.643 53.722 52.037 0.071 0.000 0.645 309 A CB -0.327 18.685 19.000 0.019 0.000 0.813 309 A HN 0.304 nan 8.150 nan 0.000 0.454 310 Q N -2.027 117.672 119.800 -0.169 0.000 2.245 310 Q HA -0.077 4.262 4.340 -0.002 0.000 0.201 310 Q C 1.158 176.789 176.000 -0.614 0.000 0.955 310 Q CA 1.335 56.869 55.803 -0.448 0.000 0.870 310 Q CB -0.138 28.175 28.738 -0.708 0.000 0.945 310 Q HN 0.912 nan 8.270 nan 0.000 0.461 311 Y N -1.897 118.296 120.300 -0.178 0.000 2.444 311 Y HA 0.106 4.654 4.550 -0.002 0.000 0.252 311 Y C 0.683 176.292 175.900 -0.484 0.000 1.091 311 Y CA -0.596 57.245 58.100 -0.431 0.000 1.276 311 Y CB -0.016 37.979 38.460 -0.776 0.000 1.170 311 Y HN 0.080 nan 8.280 nan 0.000 0.517 312 H N 1.920 120.889 119.070 -0.169 0.000 2.975 312 H HA 0.214 4.768 4.556 -0.002 0.000 0.303 312 H C -1.007 174.376 175.328 0.092 0.000 1.023 312 H CA -0.189 55.904 56.048 0.075 0.000 1.473 312 H CB 0.255 30.130 29.762 0.188 0.000 1.498 312 H HN 0.051 nan 8.280 nan 0.000 0.549 313 D N 6.960 127.314 120.400 -0.076 0.000 2.402 313 D HA 0.176 4.815 4.640 -0.002 0.000 0.252 313 D C -2.152 174.056 176.300 -0.153 0.000 1.294 313 D CA -2.138 51.758 54.000 -0.173 0.000 0.948 313 D CB 1.701 42.501 40.800 -0.001 0.000 1.202 313 D HN 0.350 nan 8.370 nan 0.000 0.561 314 P HA -0.013 nan 4.420 nan 0.000 0.226 314 P C 0.258 177.571 177.300 0.022 0.000 1.153 314 P CA 0.553 63.622 63.100 -0.052 0.000 0.777 314 P CB 0.585 32.263 31.700 -0.038 0.000 0.794 315 D N -0.353 120.045 120.400 -0.003 0.000 2.340 315 D HA -0.027 4.612 4.640 -0.002 0.000 0.220 315 D C 0.343 176.665 176.300 0.037 0.000 1.039 315 D CA 0.765 54.778 54.000 0.021 0.000 0.866 315 D CB 0.022 40.827 40.800 0.008 0.000 0.913 315 D HN 0.201 nan 8.370 nan 0.000 0.523 316 D N 0.534 120.967 120.400 0.056 0.000 2.908 316 D HA 0.063 4.702 4.640 -0.002 0.000 0.361 316 D C -0.720 175.643 176.300 0.105 0.000 1.416 316 D CA -0.156 53.883 54.000 0.066 0.000 0.796 316 D CB 0.056 40.894 40.800 0.063 0.000 1.185 316 D HN -0.121 nan 8.370 nan 0.000 0.451 317 E N 1.546 121.819 120.200 0.121 0.000 3.374 317 E HA 0.244 4.592 4.350 -0.002 0.000 0.223 317 E C -2.380 174.321 176.600 0.169 0.000 1.210 317 E CA -1.615 54.877 56.400 0.153 0.000 0.987 317 E CB 1.401 31.210 29.700 0.181 0.000 1.322 317 E HN 0.226 nan 8.360 nan 0.000 0.404 318 P HA 0.006 nan 4.420 nan 0.000 0.272 318 P C 0.149 177.641 177.300 0.320 0.000 1.223 318 P CA -0.296 62.931 63.100 0.212 0.000 0.784 318 P CB 0.979 32.782 31.700 0.173 0.000 0.923 319 V N -1.106 118.945 119.914 0.228 0.000 3.234 319 V HA 0.846 4.965 4.120 -0.002 0.000 0.317 319 V C 0.036 176.184 176.094 0.091 0.000 1.081 319 V CA -1.096 61.291 62.300 0.146 0.000 1.037 319 V CB 0.664 32.529 31.823 0.071 0.000 1.148 319 V HN 0.716 nan 8.190 nan 0.000 0.453 320 A N 0.597 123.268 122.820 -0.248 0.000 2.295 320 A HA 0.620 4.939 4.320 -0.002 0.000 0.318 320 A C -0.235 177.315 177.584 -0.057 0.000 1.134 320 A CA -0.653 51.133 52.037 -0.418 0.000 0.827 320 A CB 0.263 18.652 19.000 -1.018 0.000 1.136 320 A HN 0.950 nan 8.150 nan 0.000 0.493 321 D N 1.530 121.943 120.400 0.021 0.000 2.423 321 D HA 0.288 4.926 4.640 -0.002 0.000 0.238 321 D C -2.255 174.213 176.300 0.280 0.000 1.142 321 D CA -0.451 53.627 54.000 0.130 0.000 0.884 321 D CB 0.002 40.868 40.800 0.110 0.000 1.199 321 D HN 0.194 nan 8.370 nan 0.000 0.438 322 P HA -0.044 nan 4.420 nan 0.000 0.265 322 P C -0.810 176.607 177.300 0.194 0.000 1.187 322 P CA 0.291 63.490 63.100 0.164 0.000 0.766 322 P CB 0.144 31.907 31.700 0.105 0.000 0.820 323 Y N 2.675 122.907 120.300 -0.114 0.000 2.338 323 Y HA 0.278 4.827 4.550 -0.002 0.000 0.328 323 Y C -0.451 175.371 175.900 -0.129 0.000 0.965 323 Y CA -1.366 56.531 58.100 -0.339 0.000 1.208 323 Y CB 0.758 38.895 38.460 -0.539 0.000 1.132 323 Y HN 0.244 nan 8.280 nan 0.000 0.469 324 D N 5.665 125.822 120.400 -0.404 0.000 2.352 324 D HA 0.064 4.702 4.640 -0.002 0.000 0.245 324 D C -0.107 175.929 176.300 -0.440 0.000 1.224 324 D CA 0.037 53.864 54.000 -0.289 0.000 0.879 324 D CB 0.768 41.504 40.800 -0.107 0.000 1.057 324 D HN 0.819 nan 8.370 nan 0.000 0.491 325 Q N 1.729 121.300 119.800 -0.382 0.000 2.206 325 Q HA 0.106 4.445 4.340 -0.002 0.000 0.265 325 Q C 0.862 176.682 176.000 -0.300 0.000 0.866 325 Q CA -0.399 55.188 55.803 -0.360 0.000 1.073 325 Q CB 0.162 28.652 28.738 -0.413 0.000 1.165 325 Q HN 0.301 nan 8.270 nan 0.000 0.465 326 S N 0.769 116.410 115.700 -0.099 0.000 2.419 326 S HA -0.230 4.239 4.470 -0.002 0.000 0.235 326 S C 1.668 176.285 174.600 0.028 0.000 1.019 326 S CA 0.969 59.145 58.200 -0.039 0.000 0.982 326 S CB -0.959 62.249 63.200 0.014 0.000 0.789 326 S HN 0.668 nan 8.310 nan 0.000 0.490 327 F N 2.364 122.384 119.950 0.117 0.000 2.236 327 F HA 0.024 4.550 4.527 -0.002 0.000 0.302 327 F C 2.010 177.981 175.800 0.285 0.000 1.073 327 F CA 1.209 59.371 58.000 0.270 0.000 1.336 327 F CB -0.720 38.572 39.000 0.488 0.000 1.040 327 F HN 0.077 nan 8.300 nan 0.000 0.507 328 E N 0.755 120.567 120.200 -0.647 0.000 2.204 328 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 328 E C 2.190 178.731 176.600 -0.099 0.000 0.990 328 E CA 1.283 57.402 56.400 -0.469 0.000 0.821 328 E CB -0.413 28.966 29.700 -0.536 0.000 0.750 328 E HN 0.509 nan 8.360 nan 0.000 0.477 329 S N 0.343 116.018 115.700 -0.042 0.000 2.562 329 S HA 0.038 4.507 4.470 -0.002 0.000 0.221 329 S C 0.698 175.351 174.600 0.088 0.000 0.975 329 S CA 0.111 58.323 58.200 0.020 0.000 0.918 329 S CB 0.203 63.403 63.200 0.000 0.000 0.772 329 S HN 0.152 nan 8.310 nan 0.000 0.531 330 R N 2.083 122.692 120.500 0.182 0.000 2.404 330 R HA 0.369 4.708 4.340 -0.002 0.000 0.291 330 R C -1.354 175.114 176.300 0.281 0.000 1.025 330 R CA -0.463 55.744 56.100 0.178 0.000 0.991 330 R CB 0.448 30.809 30.300 0.101 0.000 1.053 330 R HN 0.082 nan 8.270 nan 0.000 0.479 331 D N 3.915 124.411 120.400 0.159 0.000 2.373 331 D HA 0.337 4.975 4.640 -0.002 0.000 0.227 331 D C 0.043 176.380 176.300 0.061 0.000 1.091 331 D CA -0.193 53.921 54.000 0.189 0.000 0.840 331 D CB 1.432 42.302 40.800 0.116 0.000 1.060 331 D HN 0.234 nan 8.370 nan 0.000 0.502 332 L N 1.043 122.292 121.223 0.044 0.000 2.279 332 L HA 0.501 4.839 4.340 -0.002 0.000 0.262 332 L C 0.347 177.143 176.870 -0.123 0.000 1.019 332 L CA -1.166 53.474 54.840 -0.334 0.000 0.823 332 L CB 1.543 42.892 42.059 -1.183 0.000 1.358 332 L HN 0.054 nan 8.230 nan 0.000 0.432 333 L N 0.840 121.963 121.223 -0.167 0.000 2.466 333 L HA 0.213 4.552 4.340 -0.002 0.000 0.257 333 L C 1.392 178.293 176.870 0.052 0.000 1.189 333 L CA -0.270 54.554 54.840 -0.026 0.000 0.813 333 L CB 0.543 42.568 42.059 -0.056 0.000 1.118 333 L HN 0.576 nan 8.230 nan 0.000 0.471 334 I N 0.308 120.962 120.570 0.140 0.000 2.151 334 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 334 I C 1.718 177.882 176.117 0.078 0.000 1.080 334 I CA 1.444 62.862 61.300 0.197 0.000 1.339 334 I CB -0.235 37.842 38.000 0.129 0.000 1.039 334 I HN 0.741 nan 8.210 nan 0.000 0.409 335 D N 0.494 120.881 120.400 -0.022 0.000 2.219 335 D HA -0.137 4.502 4.640 -0.002 0.000 0.205 335 D C 2.113 178.341 176.300 -0.119 0.000 0.970 335 D CA 0.983 54.930 54.000 -0.089 0.000 0.851 335 D CB -0.088 40.662 40.800 -0.084 0.000 0.943 335 D HN 0.457 nan 8.370 nan 0.000 0.488 336 E N -0.416 119.686 120.200 -0.164 0.000 2.047 336 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 336 E C 2.116 178.542 176.600 -0.290 0.000 0.987 336 E CA 0.648 56.884 56.400 -0.274 0.000 0.799 336 E CB -0.218 29.244 29.700 -0.396 0.000 0.752 336 E HN 0.402 nan 8.360 nan 0.000 0.449 337 W N 1.732 122.965 121.300 -0.112 0.000 2.342 337 W HA -0.171 4.488 4.660 -0.002 0.000 0.297 337 W C 2.493 178.969 176.519 -0.071 0.000 1.213 337 W CA 0.820 58.094 57.345 -0.117 0.000 1.251 337 W CB 0.014 29.483 29.460 0.015 0.000 1.136 337 W HN 0.024 nan 8.180 nan 0.000 0.526 338 K N 0.226 120.648 120.400 0.037 0.000 2.025 338 K HA -0.194 4.124 4.320 -0.002 0.000 0.207 338 K C 2.379 178.972 176.600 -0.012 0.000 1.049 338 K CA 1.710 57.792 56.287 -0.342 0.000 0.933 338 K CB -0.532 31.530 32.500 -0.729 0.000 0.714 338 K HN -0.033 nan 8.250 nan 0.000 0.438 339 S N 0.580 116.263 115.700 -0.029 0.000 2.368 339 S HA -0.101 4.368 4.470 -0.002 0.000 0.225 339 S C 1.936 176.587 174.600 0.084 0.000 1.030 339 S CA 1.078 59.296 58.200 0.030 0.000 0.999 339 S CB -0.285 62.890 63.200 -0.042 0.000 0.844 339 S HN 0.355 nan 8.310 nan 0.000 0.459 340 L N 0.697 121.927 121.223 0.011 0.000 2.017 340 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 340 L C 2.821 179.861 176.870 0.283 0.000 1.073 340 L CA 1.759 56.605 54.840 0.012 0.000 0.745 340 L CB -1.233 40.582 42.059 -0.407 0.000 0.894 340 L HN 0.359 nan 8.230 nan 0.000 0.432 341 T N -1.341 113.460 114.554 0.413 0.000 2.746 341 T HA -0.263 4.086 4.350 -0.002 0.000 0.267 341 T C 1.698 176.621 174.700 0.371 0.000 1.039 341 T CA 1.470 63.905 62.100 0.557 0.000 1.142 341 T CB -0.430 68.897 68.868 0.764 0.000 0.866 341 T HN 0.253 nan 8.240 nan 0.000 0.444 342 Y N 2.508 122.863 120.300 0.093 0.000 2.097 342 Y HA -0.214 4.335 4.550 -0.002 0.000 0.282 342 Y C 2.115 177.922 175.900 -0.154 0.000 1.152 342 Y CA 1.506 59.391 58.100 -0.359 0.000 1.136 342 Y CB -0.642 37.559 38.460 -0.432 0.000 0.975 342 Y HN 0.153 nan 8.280 nan 0.000 0.498 343 D N 0.028 120.419 120.400 -0.015 0.000 2.116 343 D HA -0.196 4.443 4.640 -0.002 0.000 0.193 343 D C 2.016 178.293 176.300 -0.038 0.000 0.998 343 D CA 1.770 55.741 54.000 -0.049 0.000 0.836 343 D CB -0.256 40.573 40.800 0.049 0.000 0.951 343 D HN 0.474 nan 8.370 nan 0.000 0.449 344 E N 0.266 120.502 120.200 0.061 0.000 2.150 344 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 344 E C 2.420 179.051 176.600 0.051 0.000 0.985 344 E CA 0.193 56.643 56.400 0.082 0.000 0.814 344 E CB -0.070 29.700 29.700 0.117 0.000 0.752 344 E HN 0.201 nan 8.360 nan 0.000 0.466 345 V N 2.137 122.033 119.914 -0.031 0.000 2.307 345 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 345 V C 2.500 178.555 176.094 -0.066 0.000 1.045 345 V CA 1.790 64.058 62.300 -0.053 0.000 1.024 345 V CB -0.607 31.143 31.823 -0.121 0.000 0.651 345 V HN 0.316 nan 8.190 nan 0.000 0.449 346 I N -0.087 120.338 120.570 -0.243 0.000 2.761 346 I HA -0.038 4.130 4.170 -0.002 0.000 0.261 346 I C 2.213 178.293 176.117 -0.060 0.000 1.198 346 I CA 1.499 62.673 61.300 -0.210 0.000 1.482 346 I CB -0.507 37.234 38.000 -0.431 0.000 1.100 346 I HN 0.331 nan 8.210 nan 0.000 0.445 347 S N 0.493 116.179 115.700 -0.022 0.000 2.558 347 S HA 0.076 4.545 4.470 -0.002 0.000 0.217 347 S C 0.672 175.309 174.600 0.062 0.000 0.975 347 S CA -0.541 57.669 58.200 0.016 0.000 0.912 347 S CB -0.879 62.330 63.200 0.015 0.000 0.776 347 S HN 0.436 nan 8.310 nan 0.000 0.526 348 F N 3.079 123.018 119.950 -0.017 0.000 2.608 348 F HA 0.382 4.908 4.527 -0.002 0.000 0.380 348 F C -0.394 175.413 175.800 0.012 0.000 1.083 348 F CA -0.251 57.753 58.000 0.007 0.000 1.266 348 F CB 0.598 39.611 39.000 0.022 0.000 1.076 348 F HN -0.061 nan 8.300 nan 0.000 0.574 349 V N 8.348 127.705 119.914 -0.928 0.000 2.444 349 V HA 0.341 4.460 4.120 -0.002 0.000 0.294 349 V C -1.948 173.472 176.094 -1.123 0.000 1.022 349 V CA -1.736 60.132 62.300 -0.719 0.000 0.850 349 V CB 1.322 32.933 31.823 -0.353 0.000 0.992 349 V HN 0.688 nan 8.190 nan 0.000 0.426 350 P HA 0.259 nan 4.420 nan 0.000 0.269 350 P C -2.537 174.663 177.300 -0.168 0.000 1.215 350 P CA -0.876 62.079 63.100 -0.241 0.000 0.780 350 P CB -0.011 31.731 31.700 0.069 0.000 0.898 351 P HA 0.381 nan 4.420 nan 0.000 0.276 351 P C -2.437 174.856 177.300 -0.012 0.000 1.261 351 P CA -1.357 61.725 63.100 -0.029 0.000 0.800 351 P CB -0.859 30.857 31.700 0.027 0.000 1.066 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.011 0.000 0.726