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 1vcl_1_B DATA FIRST_RESID 2 DATA SEQUENCE VLcTNPLDIG ELRSFKSKQc VDIVGNQGSG NIATYDcDGL SDQQIIIcGD DATA SEQUENCE GTIRNEARNY cFTPDGSGNA NVMSSPcTLY PEIPSSQRWR QGRRKTFTDN DATA SEQUENCE GGIEQVATEI INLASGKcLD IEGSDGTGDI GVYDcQNLDD QYFYVRSRGP DATA SEQUENCE ELFYGRLRNE KSDLcLDVEG SDGKGNVLMY ScEDNLDQWF RYYENGEIVN DATA SEQUENCE AKSGMcLDVE GSDGSGNVGI YRcDDLRDQM WSRPNAYcNG DYcSFLNKES DATA SEQUENCE NKcLDVSGDQ GTGDVGTWQc DGLPDQRFKW VFDDWEVPTA TWNMVGcDQN DATA SEQUENCE GKVSQQISNT ISFSSTVTAG VAVEVSSTIE KGVIFAKATV SVKVTASLSK DATA SEQUENCE AWTNSQSGTT AITYTcDNYD SDEEFTRGcM WQLAIETTEV KSGDLLVWNP DATA SEQUENCE QIVKcTRSNT APGcAPFTKc ANEDcTFcTD I 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.135 176.094 0.069 0.000 1.182 2 V CA 0.000 62.356 62.300 0.093 0.000 1.235 2 V CB 0.000 31.878 31.823 0.091 0.000 1.184 3 L N 1.294 122.545 121.223 0.047 0.000 2.466 3 L HA 0.713 5.054 4.340 0.000 0.000 0.257 3 L C 0.527 177.395 176.870 -0.003 0.000 1.189 3 L CA -0.094 54.761 54.840 0.025 0.000 0.813 3 L CB 0.211 42.276 42.059 0.010 0.000 1.118 3 L HN 0.617 nan 8.230 nan 0.000 0.471 4 c N 2.169 120.766 118.600 -0.005 0.000 2.610 4 c HA 0.304 4.874 4.570 0.000 0.000 0.382 4 c C 1.882 175.916 174.090 -0.093 0.000 1.287 4 c CA 0.302 56.612 56.329 -0.031 0.000 1.640 4 c CB -1.431 41.073 42.510 -0.009 0.000 2.335 4 c HN 1.031 nan 8.230 nan 0.000 0.577 5 T N 1.048 115.496 114.554 -0.175 0.000 3.081 5 T HA 0.016 4.366 4.350 0.000 0.000 0.255 5 T C 0.635 175.195 174.700 -0.232 0.000 1.113 5 T CA 0.490 62.421 62.100 -0.282 0.000 1.082 5 T CB -0.329 68.172 68.868 -0.612 0.000 0.939 5 T HN 0.829 nan 8.240 nan 0.000 0.506 6 N N 1.264 119.863 118.700 -0.169 0.000 2.757 6 N HA 0.291 5.031 4.740 0.000 0.000 0.296 6 N C -3.312 172.113 175.510 -0.142 0.000 1.874 6 N CA -2.106 50.852 53.050 -0.153 0.000 0.885 6 N CB 0.827 39.257 38.487 -0.095 0.000 1.242 6 N HN 0.227 nan 8.380 nan 0.000 0.488 7 P HA 0.128 nan 4.420 nan 0.000 0.272 7 P C 0.480 177.758 177.300 -0.037 0.000 1.223 7 P CA -0.390 62.662 63.100 -0.080 0.000 0.784 7 P CB 1.922 33.624 31.700 0.003 0.000 0.923 8 L N -0.233 121.071 121.223 0.134 0.000 2.642 8 L HA 0.345 4.685 4.340 0.000 0.000 0.233 8 L C 0.594 177.644 176.870 0.300 0.000 1.077 8 L CA 0.660 55.618 54.840 0.198 0.000 0.879 8 L CB 0.183 42.292 42.059 0.084 0.000 1.151 8 L HN 0.376 nan 8.230 nan 0.000 0.495 9 D N -0.696 119.857 120.400 0.255 0.000 2.706 9 D HA 0.455 5.095 4.640 0.000 0.000 0.227 9 D C -1.440 174.898 176.300 0.062 0.000 1.233 9 D CA -0.245 53.817 54.000 0.104 0.000 0.768 9 D CB 2.423 43.248 40.800 0.041 0.000 1.490 9 D HN -0.161 nan 8.370 nan 0.000 0.458 10 I N 1.678 122.226 120.570 -0.036 0.000 2.512 10 I HA 0.787 4.957 4.170 0.000 0.000 0.287 10 I C 0.535 176.620 176.117 -0.054 0.000 1.069 10 I CA -0.426 60.859 61.300 -0.026 0.000 1.056 10 I CB 1.950 39.945 38.000 -0.008 0.000 1.229 10 I HN 0.499 nan 8.210 nan 0.000 0.429 11 G N 4.191 112.968 108.800 -0.038 0.000 2.317 11 G HA2 0.182 4.143 3.960 0.000 0.000 0.293 11 G HA3 0.182 4.143 3.960 0.000 0.000 0.293 11 G C -1.663 173.218 174.900 -0.032 0.000 1.287 11 G CA -0.886 44.191 45.100 -0.039 0.000 0.850 11 G HN 0.503 nan 8.290 nan 0.000 0.515 12 E N -0.488 119.693 120.200 -0.033 0.000 2.376 12 E HA 0.292 4.642 4.350 0.000 0.000 0.266 12 E C -0.604 175.959 176.600 -0.062 0.000 1.009 12 E CA -0.229 56.151 56.400 -0.033 0.000 0.902 12 E CB 1.625 31.305 29.700 -0.034 0.000 0.972 12 E HN 0.317 nan 8.360 nan 0.000 0.439 13 L N 4.845 126.043 121.223 -0.042 0.000 2.262 13 L HA 0.225 4.565 4.340 0.000 0.000 0.288 13 L C -0.632 176.216 176.870 -0.037 0.000 1.035 13 L CA -0.123 54.691 54.840 -0.044 0.000 0.820 13 L CB 0.376 42.422 42.059 -0.022 0.000 1.204 13 L HN 0.351 nan 8.230 nan 0.000 0.424 14 R N 2.690 123.066 120.500 -0.206 0.000 2.604 14 R HA 0.377 4.717 4.340 0.000 0.000 0.287 14 R C -0.328 175.961 176.300 -0.019 0.000 0.970 14 R CA -0.683 55.269 56.100 -0.246 0.000 0.946 14 R CB 1.781 31.629 30.300 -0.753 0.000 1.127 14 R HN 0.659 nan 8.270 nan 0.000 0.473 15 S N 1.997 117.740 115.700 0.072 0.000 2.510 15 S HA 0.001 4.471 4.470 0.000 0.000 0.279 15 S C 1.182 175.850 174.600 0.114 0.000 1.284 15 S CA -0.458 57.737 58.200 -0.009 0.000 1.059 15 S CB 0.089 63.275 63.200 -0.024 0.000 0.901 15 S HN 0.568 nan 8.310 nan 0.000 0.491 16 F N 5.044 124.984 119.950 -0.017 0.000 2.171 16 F HA -0.055 4.472 4.527 0.000 0.000 0.300 16 F C 2.121 177.838 175.800 -0.139 0.000 1.090 16 F CA 1.779 59.776 58.000 -0.006 0.000 1.293 16 F CB -0.109 38.845 39.000 -0.078 0.000 1.013 16 F HN 0.615 nan 8.300 nan 0.000 0.486 17 K N 0.867 121.084 120.400 -0.306 0.000 2.001 17 K HA -0.146 4.175 4.320 0.000 0.000 0.208 17 K C 2.135 178.561 176.600 -0.290 0.000 1.048 17 K CA 2.264 58.322 56.287 -0.381 0.000 0.932 17 K CB -0.685 31.699 32.500 -0.192 0.000 0.715 17 K HN 0.335 nan 8.250 nan 0.000 0.437 18 S N -1.043 114.563 115.700 -0.157 0.000 2.502 18 S HA 0.184 4.654 4.470 0.000 0.000 0.215 18 S C 0.193 174.762 174.600 -0.052 0.000 1.009 18 S CA -0.102 58.039 58.200 -0.098 0.000 0.908 18 S CB 0.138 63.304 63.200 -0.058 0.000 0.801 18 S HN 0.253 nan 8.310 nan 0.000 0.505 19 K N 0.127 120.524 120.400 -0.005 0.000 3.472 19 K HA -0.131 4.189 4.320 0.000 0.000 0.315 19 K C -0.419 176.206 176.600 0.043 0.000 1.320 19 K CA 0.979 57.316 56.287 0.082 0.000 0.962 19 K CB -2.123 30.443 32.500 0.110 0.000 1.251 19 K HN 0.570 nan 8.250 nan 0.000 0.443 20 Q N -0.005 119.807 119.800 0.019 0.000 2.417 20 Q HA 0.136 4.476 4.340 0.000 0.000 0.241 20 Q C 0.524 176.549 176.000 0.041 0.000 1.008 20 Q CA 0.089 55.905 55.803 0.022 0.000 0.901 20 Q CB 0.833 29.583 28.738 0.019 0.000 1.259 20 Q HN 0.217 nan 8.270 nan 0.000 0.489 21 c N 1.150 119.781 118.600 0.051 0.000 2.536 21 c HA 0.235 4.805 4.570 0.000 0.000 0.396 21 c C 0.546 174.697 174.090 0.101 0.000 1.279 21 c CA -0.752 55.615 56.329 0.064 0.000 2.148 21 c CB 0.379 42.930 42.510 0.068 0.000 2.584 21 c HN 0.474 nan 8.230 nan 0.000 0.579 22 V N 3.866 123.841 119.914 0.102 0.000 2.479 22 V HA 0.179 4.299 4.120 0.000 0.000 0.281 22 V C 0.070 176.204 176.094 0.066 0.000 1.031 22 V CA 0.632 62.987 62.300 0.092 0.000 1.038 22 V CB 0.799 32.681 31.823 0.098 0.000 0.981 22 V HN 0.919 nan 8.190 nan 0.000 0.478 23 D N 4.301 124.718 120.400 0.027 0.000 2.619 23 D HA 0.552 5.192 4.640 0.000 0.000 0.241 23 D C -0.733 175.520 176.300 -0.078 0.000 1.087 23 D CA -0.511 53.492 54.000 0.004 0.000 0.851 23 D CB 1.637 42.467 40.800 0.050 0.000 1.474 23 D HN 0.388 nan 8.370 nan 0.000 0.478 24 I N 2.687 123.206 120.570 -0.085 0.000 2.392 24 I HA 0.263 4.433 4.170 0.000 0.000 0.295 24 I C 0.470 176.510 176.117 -0.129 0.000 0.985 24 I CA -1.357 59.876 61.300 -0.111 0.000 1.221 24 I CB 1.893 39.846 38.000 -0.078 0.000 1.366 24 I HN 0.228 nan 8.210 nan 0.000 0.467 25 V N 7.284 127.119 119.914 -0.132 0.000 2.720 25 V HA 0.269 4.389 4.120 0.000 0.000 0.307 25 V C 1.060 177.074 176.094 -0.134 0.000 1.071 25 V CA 1.464 63.672 62.300 -0.153 0.000 1.199 25 V CB -0.150 31.605 31.823 -0.113 0.000 0.900 25 V HN 1.095 nan 8.190 nan 0.000 0.494 26 G N 5.374 114.079 108.800 -0.158 0.000 2.564 26 G HA2 -0.328 3.632 3.960 0.000 0.000 0.273 26 G HA3 -0.328 3.632 3.960 0.000 0.000 0.273 26 G C 0.299 175.138 174.900 -0.101 0.000 1.242 26 G CA 0.604 45.634 45.100 -0.117 0.000 0.951 26 G HN 1.973 nan 8.290 nan 0.000 0.564 27 N N -0.590 118.065 118.700 -0.075 0.000 2.194 27 N HA 0.105 4.845 4.740 0.000 0.000 0.231 27 N C 1.295 176.766 175.510 -0.066 0.000 1.247 27 N CA 0.613 53.626 53.050 -0.061 0.000 0.884 27 N CB 0.459 38.919 38.487 -0.046 0.000 1.146 27 N HN 0.524 nan 8.380 nan 0.000 0.516 28 Q N 0.314 120.067 119.800 -0.079 0.000 2.425 28 Q HA 0.236 4.576 4.340 0.000 0.000 0.204 28 Q C 0.913 176.828 176.000 -0.141 0.000 0.933 28 Q CA 0.798 56.540 55.803 -0.102 0.000 0.939 28 Q CB -0.072 28.604 28.738 -0.103 0.000 1.044 28 Q HN 0.561 nan 8.270 nan 0.000 0.513 29 G N 1.338 110.073 108.800 -0.109 0.000 2.148 29 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 29 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 29 G C 0.121 174.947 174.900 -0.123 0.000 0.981 29 G CA 0.661 45.700 45.100 -0.102 0.000 0.670 29 G HN 0.411 nan 8.290 nan 0.000 0.528 30 S N -0.699 114.931 115.700 -0.116 0.000 2.521 30 S HA 0.932 5.403 4.470 0.000 0.000 0.295 30 S C 0.337 174.945 174.600 0.013 0.000 1.098 30 S CA 1.016 59.209 58.200 -0.012 0.000 0.999 30 S CB 1.717 64.872 63.200 -0.075 0.000 1.034 30 S HN 2.338 nan 8.310 nan 0.000 0.483 31 G N 3.604 112.434 108.800 0.050 0.000 2.318 31 G HA2 -0.021 3.939 3.960 0.000 0.000 0.367 31 G HA3 -0.021 3.939 3.960 0.000 0.000 0.367 31 G C -0.949 173.929 174.900 -0.036 0.000 1.260 31 G CA -0.689 44.414 45.100 0.005 0.000 1.055 31 G HN 0.922 nan 8.290 nan 0.000 0.484 32 N N -0.357 118.313 118.700 -0.050 0.000 2.479 32 N HA 0.475 5.215 4.740 0.000 0.000 0.257 32 N C 0.049 175.488 175.510 -0.118 0.000 1.232 32 N CA 0.158 53.165 53.050 -0.072 0.000 0.920 32 N CB 0.255 38.711 38.487 -0.053 0.000 1.105 32 N HN 0.551 nan 8.380 nan 0.000 0.444 33 I N 1.464 121.941 120.570 -0.155 0.000 2.433 33 I HA 0.645 4.815 4.170 0.000 0.000 0.292 33 I C -0.040 176.001 176.117 -0.125 0.000 1.001 33 I CA -0.533 60.639 61.300 -0.212 0.000 1.119 33 I CB 1.529 39.271 38.000 -0.430 0.000 1.289 33 I HN 0.604 nan 8.210 nan 0.000 0.438 34 A N 3.259 126.032 122.820 -0.078 0.000 2.581 34 A HA 0.750 5.070 4.320 0.000 0.000 0.290 34 A C -0.392 177.218 177.584 0.044 0.000 1.119 34 A CA -0.591 51.442 52.037 -0.008 0.000 0.670 34 A CB 1.308 20.314 19.000 0.010 0.000 1.280 34 A HN 0.630 nan 8.150 nan 0.000 0.425 35 T N -1.787 112.819 114.554 0.087 0.000 2.868 35 T HA 0.591 4.941 4.350 0.000 0.000 0.292 35 T C -0.540 174.288 174.700 0.212 0.000 1.028 35 T CA 0.212 62.386 62.100 0.124 0.000 1.059 35 T CB 0.746 69.671 68.868 0.095 0.000 0.991 35 T HN 1.351 nan 8.240 nan 0.000 0.531 36 Y N -0.675 119.632 120.300 0.012 0.000 2.677 36 Y HA 0.297 4.847 4.550 0.000 0.000 0.334 36 Y C -1.071 174.835 175.900 0.012 0.000 1.196 36 Y CA -1.247 56.857 58.100 0.007 0.000 1.059 36 Y CB 1.330 39.792 38.460 0.002 0.000 1.315 36 Y HN 0.753 nan 8.280 nan 0.000 0.455 37 D N 1.510 121.635 120.400 -0.457 0.000 2.506 37 D HA 0.058 4.698 4.640 0.000 0.000 0.234 37 D C -0.445 175.868 176.300 0.022 0.000 1.143 37 D CA 0.643 54.508 54.000 -0.225 0.000 0.871 37 D CB 0.437 41.042 40.800 -0.325 0.000 1.190 37 D HN 0.498 nan 8.370 nan 0.000 0.459 38 c N 2.662 121.282 118.600 0.033 0.000 2.555 38 c HA 0.113 4.683 4.570 0.000 0.000 0.385 38 c C 1.278 175.415 174.090 0.078 0.000 1.296 38 c CA -0.558 55.812 56.329 0.068 0.000 1.757 38 c CB -0.532 42.004 42.510 0.045 0.000 2.445 38 c HN 0.553 nan 8.230 nan 0.000 0.571 39 D N 0.372 120.835 120.400 0.104 0.000 2.469 39 D HA 0.189 4.829 4.640 0.000 0.000 0.215 39 D C 1.391 177.731 176.300 0.067 0.000 1.154 39 D CA 0.451 54.511 54.000 0.100 0.000 0.832 39 D CB -0.246 40.644 40.800 0.148 0.000 1.008 39 D HN 0.847 nan 8.370 nan 0.000 0.506 40 G N 0.567 109.398 108.800 0.052 0.000 2.168 40 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 40 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 40 G C 0.086 174.998 174.900 0.021 0.000 0.977 40 G CA 0.578 45.698 45.100 0.033 0.000 0.659 40 G HN 0.417 nan 8.290 nan 0.000 0.533 41 L N 0.705 121.942 121.223 0.024 0.000 2.421 41 L HA 0.438 4.779 4.340 0.000 0.000 0.263 41 L C 2.170 179.041 176.870 0.002 0.000 1.122 41 L CA 0.034 54.879 54.840 0.008 0.000 0.804 41 L CB 1.291 43.353 42.059 0.005 0.000 1.150 41 L HN 0.286 nan 8.230 nan 0.000 0.457 42 S N -0.896 114.799 115.700 -0.009 0.000 2.447 42 S HA -0.163 4.307 4.470 0.000 0.000 0.233 42 S C 1.249 175.847 174.600 -0.003 0.000 1.006 42 S CA 0.837 59.031 58.200 -0.010 0.000 0.957 42 S CB -0.339 62.849 63.200 -0.020 0.000 0.773 42 S HN 0.844 nan 8.310 nan 0.000 0.507 43 D N 1.325 121.721 120.400 -0.007 0.000 2.264 43 D HA -0.173 4.468 4.640 0.000 0.000 0.208 43 D C 1.646 177.962 176.300 0.027 0.000 0.966 43 D CA 0.822 54.823 54.000 0.001 0.000 0.864 43 D CB -0.539 40.248 40.800 -0.022 0.000 0.933 43 D HN 0.551 nan 8.370 nan 0.000 0.499 44 Q N -0.529 119.285 119.800 0.024 0.000 2.403 44 Q HA 0.041 4.381 4.340 0.000 0.000 0.203 44 Q C 0.215 176.232 176.000 0.028 0.000 0.932 44 Q CA 0.151 55.977 55.803 0.038 0.000 0.945 44 Q CB 0.383 29.147 28.738 0.042 0.000 1.045 44 Q HN 0.244 nan 8.270 nan 0.000 0.511 45 Q N 1.361 121.172 119.800 0.018 0.000 2.472 45 Q HA 0.149 4.489 4.340 0.000 0.000 0.227 45 Q C -0.377 175.628 176.000 0.008 0.000 1.156 45 Q CA 0.168 55.975 55.803 0.006 0.000 0.924 45 Q CB 0.372 29.111 28.738 0.001 0.000 1.354 45 Q HN 0.192 nan 8.270 nan 0.000 0.525 46 I N 3.300 123.866 120.570 -0.006 0.000 2.474 46 I HA 0.241 4.411 4.170 0.000 0.000 0.287 46 I C 0.678 176.758 176.117 -0.063 0.000 1.048 46 I CA -0.610 60.663 61.300 -0.046 0.000 1.383 46 I CB 0.518 38.462 38.000 -0.094 0.000 1.412 46 I HN 0.371 nan 8.210 nan 0.000 0.531 47 I N 6.258 126.783 120.570 -0.076 0.000 2.330 47 I HA 0.252 4.423 4.170 0.000 0.000 0.289 47 I C -0.042 176.018 176.117 -0.094 0.000 1.001 47 I CA -0.551 60.726 61.300 -0.039 0.000 1.193 47 I CB 1.191 39.194 38.000 0.005 0.000 1.345 47 I HN 0.211 nan 8.210 nan 0.000 0.461 48 I N 5.948 126.483 120.570 -0.059 0.000 2.308 48 I HA 0.081 4.251 4.170 0.000 0.000 0.293 48 I C 0.312 176.423 176.117 -0.009 0.000 1.078 48 I CA -0.042 61.217 61.300 -0.068 0.000 1.292 48 I CB 0.618 38.594 38.000 -0.040 0.000 1.423 48 I HN 0.610 nan 8.210 nan 0.000 0.493 49 c N 5.146 123.733 118.600 -0.021 0.000 2.401 49 c HA 0.534 5.104 4.570 0.000 0.000 0.365 49 c C 1.935 176.027 174.090 0.004 0.000 1.250 49 c CA -0.269 56.058 56.329 -0.003 0.000 2.131 49 c CB 0.743 43.253 42.510 -0.001 0.000 2.445 49 c HN 0.992 nan 8.230 nan 0.000 0.550 50 G N 2.543 111.339 108.800 -0.007 0.000 2.509 50 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 50 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 50 G C 0.958 175.861 174.900 0.005 0.000 1.124 50 G CA 1.135 46.231 45.100 -0.007 0.000 0.776 50 G HN 0.946 nan 8.290 nan 0.000 0.547 51 D N -0.731 119.675 120.400 0.010 0.000 2.349 51 D HA 0.203 4.843 4.640 0.000 0.000 0.224 51 D C 1.743 178.056 176.300 0.023 0.000 1.029 51 D CA 0.714 54.722 54.000 0.014 0.000 0.879 51 D CB -0.451 40.358 40.800 0.014 0.000 0.906 51 D HN 0.437 nan 8.370 nan 0.000 0.528 52 G N -0.074 108.749 108.800 0.040 0.000 2.217 52 G HA2 -0.277 3.684 3.960 0.000 0.000 0.246 52 G HA3 -0.277 3.684 3.960 0.000 0.000 0.246 52 G C 0.565 175.554 174.900 0.149 0.000 0.990 52 G CA 0.425 45.571 45.100 0.076 0.000 0.627 52 G HN 0.792 nan 8.290 nan 0.000 0.522 53 T N -0.520 114.100 114.554 0.111 0.000 2.868 53 T HA 0.659 5.009 4.350 0.000 0.000 0.292 53 T C 0.315 175.046 174.700 0.051 0.000 1.028 53 T CA -0.227 61.966 62.100 0.154 0.000 1.059 53 T CB 1.872 70.797 68.868 0.096 0.000 0.991 53 T HN 0.594 nan 8.240 nan 0.000 0.531 54 I N 1.953 122.497 120.570 -0.043 0.000 2.418 54 I HA 0.472 4.642 4.170 0.000 0.000 0.287 54 I C 0.589 176.526 176.117 -0.299 0.000 1.008 54 I CA -0.911 60.146 61.300 -0.404 0.000 1.104 54 I CB 1.556 38.939 38.000 -1.030 0.000 1.264 54 I HN 0.633 nan 8.210 nan 0.000 0.438 55 R N 4.198 124.589 120.500 -0.183 0.000 3.151 55 R HA 0.652 4.992 4.340 0.000 0.000 0.231 55 R C -1.042 175.265 176.300 0.012 0.000 1.511 55 R CA -1.127 54.976 56.100 0.005 0.000 1.047 55 R CB 1.587 31.916 30.300 0.048 0.000 1.565 55 R HN 0.757 nan 8.270 nan 0.000 0.513 56 N N -1.712 117.033 118.700 0.075 0.000 2.732 56 N HA 0.124 4.864 4.740 0.000 0.000 0.259 56 N C -0.330 175.203 175.510 0.038 0.000 1.402 56 N CA -0.760 52.325 53.050 0.059 0.000 0.829 56 N CB 1.336 39.883 38.487 0.101 0.000 1.495 56 N HN 0.329 nan 8.380 nan 0.000 0.511 57 E N -0.282 119.932 120.200 0.023 0.000 2.371 57 E HA 0.025 4.375 4.350 0.000 0.000 0.194 57 E C 1.372 177.968 176.600 -0.007 0.000 1.012 57 E CA 0.764 57.171 56.400 0.011 0.000 0.860 57 E CB -0.079 29.626 29.700 0.008 0.000 0.811 57 E HN 0.671 nan 8.360 nan 0.000 0.502 58 A N 1.198 124.008 122.820 -0.016 0.000 1.929 58 A HA -0.027 4.293 4.320 0.000 0.000 0.216 58 A C 1.413 178.955 177.584 -0.071 0.000 1.176 58 A CA 0.830 52.841 52.037 -0.044 0.000 0.628 58 A CB 0.119 19.089 19.000 -0.051 0.000 0.816 58 A HN 0.043 nan 8.150 nan 0.000 0.444 59 R N -1.752 118.705 120.500 -0.073 0.000 2.604 59 R HA 0.283 4.623 4.340 0.000 0.000 0.270 59 R C -1.222 175.070 176.300 -0.014 0.000 1.052 59 R CA -0.439 55.586 56.100 -0.125 0.000 0.902 59 R CB 0.666 30.753 30.300 -0.356 0.000 1.233 59 R HN 0.113 nan 8.270 nan 0.000 0.455 60 N N 2.776 121.511 118.700 0.058 0.000 3.210 60 N HA 0.069 4.810 4.740 0.000 0.000 0.314 60 N C -1.308 174.415 175.510 0.354 0.000 1.291 60 N CA 0.449 53.594 53.050 0.159 0.000 1.202 60 N CB -0.234 38.328 38.487 0.126 0.000 1.475 60 N HN 0.426 nan 8.380 nan 0.000 0.554 61 Y N -0.863 119.474 120.300 0.061 0.000 2.568 61 Y HA 0.487 5.038 4.550 0.000 0.000 0.327 61 Y C 0.236 176.208 175.900 0.121 0.000 1.163 61 Y CA -1.440 56.708 58.100 0.079 0.000 1.219 61 Y CB 1.405 39.907 38.460 0.070 0.000 1.308 61 Y HN 0.039 nan 8.280 nan 0.000 0.503 62 c N 1.782 120.534 118.600 0.254 0.000 2.456 62 c HA 0.391 4.961 4.570 0.000 0.000 0.325 62 c C -0.392 173.929 174.090 0.385 0.000 1.217 62 c CA -1.116 55.374 56.329 0.267 0.000 1.687 62 c CB 0.264 42.881 42.510 0.178 0.000 2.270 62 c HN 0.624 nan 8.230 nan 0.000 0.499 63 F N 2.209 122.234 119.950 0.125 0.000 2.578 63 F HA 0.254 4.782 4.527 0.000 0.000 0.381 63 F C 0.973 176.977 175.800 0.340 0.000 1.069 63 F CA 0.645 58.726 58.000 0.136 0.000 1.231 63 F CB 0.636 39.578 39.000 -0.097 0.000 1.086 63 F HN 0.491 nan 8.300 nan 0.000 0.564 64 T N 5.237 120.015 114.554 0.373 0.000 3.011 64 T HA 0.256 4.606 4.350 0.000 0.000 0.303 64 T C -2.720 172.099 174.700 0.198 0.000 0.997 64 T CA -1.574 60.679 62.100 0.255 0.000 1.007 64 T CB 1.884 70.823 68.868 0.119 0.000 1.017 64 T HN 0.126 nan 8.240 nan 0.000 0.443 65 P HA 0.218 nan 4.420 nan 0.000 0.271 65 P C -0.515 176.817 177.300 0.053 0.000 1.220 65 P CA -0.331 62.835 63.100 0.110 0.000 0.768 65 P CB 0.456 32.187 31.700 0.052 0.000 0.848 66 D N 3.047 123.475 120.400 0.046 0.000 2.517 66 D HA 0.404 5.044 4.640 0.000 0.000 0.220 66 D C 0.753 177.065 176.300 0.020 0.000 1.158 66 D CA 0.645 54.660 54.000 0.026 0.000 0.992 66 D CB -0.906 39.907 40.800 0.023 0.000 1.058 66 D HN 0.623 nan 8.370 nan 0.000 0.516 67 G N 1.488 110.294 108.800 0.010 0.000 2.655 67 G HA2 -0.009 3.951 3.960 0.000 0.000 0.680 67 G HA3 -0.009 3.951 3.960 0.000 0.000 0.680 67 G C -0.193 174.706 174.900 -0.002 0.000 1.302 67 G CA -0.360 44.741 45.100 0.003 0.000 0.872 67 G HN 0.857 nan 8.290 nan 0.000 0.540 68 S N -0.210 115.485 115.700 -0.007 0.000 2.672 68 S HA 0.941 5.411 4.470 0.000 0.000 0.276 68 S C 1.260 175.857 174.600 -0.004 0.000 1.207 68 S CA 0.978 59.170 58.200 -0.014 0.000 1.002 68 S CB 1.433 64.621 63.200 -0.021 0.000 0.998 68 S HN 2.988 nan 8.310 nan 0.000 0.542 69 G N 1.822 110.615 108.800 -0.012 0.000 2.553 69 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 69 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 69 G C -0.816 174.091 174.900 0.013 0.000 1.277 69 G CA -0.342 44.753 45.100 -0.008 0.000 0.910 69 G HN 0.989 nan 8.290 nan 0.000 0.576 70 N N 1.820 120.535 118.700 0.025 0.000 2.452 70 N HA 0.530 5.270 4.740 0.000 0.000 0.266 70 N C 0.373 175.934 175.510 0.086 0.000 1.209 70 N CA 1.036 54.137 53.050 0.084 0.000 0.929 70 N CB 1.086 39.654 38.487 0.135 0.000 1.063 70 N HN 1.400 nan 8.380 nan 0.000 0.472 71 A N 2.096 124.975 122.820 0.098 0.000 2.572 71 A HA 0.421 4.741 4.320 0.000 0.000 0.295 71 A C -0.200 177.435 177.584 0.086 0.000 1.072 71 A CA -0.891 51.191 52.037 0.076 0.000 0.691 71 A CB 1.238 20.272 19.000 0.056 0.000 1.291 71 A HN 0.574 nan 8.150 nan 0.000 0.404 72 N N -0.137 118.600 118.700 0.062 0.000 2.453 72 N HA 0.377 5.117 4.740 0.000 0.000 0.253 72 N C -0.760 174.783 175.510 0.055 0.000 1.252 72 N CA 0.389 53.468 53.050 0.049 0.000 0.917 72 N CB 0.813 39.316 38.487 0.026 0.000 1.117 72 N HN 0.405 nan 8.380 nan 0.000 0.442 73 V N 3.741 123.675 119.914 0.033 0.000 2.555 73 V HA 0.506 4.626 4.120 0.000 0.000 0.302 73 V C 0.006 176.055 176.094 -0.075 0.000 1.038 73 V CA -0.475 61.838 62.300 0.021 0.000 0.887 73 V CB 1.306 33.149 31.823 0.032 0.000 0.991 73 V HN 0.703 nan 8.190 nan 0.000 0.434 74 M N 2.076 121.636 119.600 -0.066 0.000 2.667 74 M HA 0.432 4.913 4.480 0.000 0.000 0.286 74 M C -0.477 175.770 176.300 -0.087 0.000 1.270 74 M CA -0.596 54.647 55.300 -0.095 0.000 0.826 74 M CB 2.424 35.008 32.600 -0.026 0.000 1.743 74 M HN 0.511 nan 8.290 nan 0.000 0.460 75 S N 0.955 116.621 115.700 -0.057 0.000 2.430 75 S HA 0.588 5.058 4.470 0.000 0.000 0.289 75 S C -0.938 173.786 174.600 0.205 0.000 1.143 75 S CA -0.239 58.017 58.200 0.093 0.000 1.067 75 S CB 0.171 63.437 63.200 0.109 0.000 0.964 75 S HN 0.597 nan 8.310 nan 0.000 0.485 76 S N 5.211 120.979 115.700 0.114 0.000 2.595 76 S HA 0.591 5.061 4.470 0.000 0.000 0.281 76 S C -2.940 171.319 174.600 -0.568 0.000 1.117 76 S CA -1.225 56.887 58.200 -0.147 0.000 0.873 76 S CB 1.674 64.827 63.200 -0.079 0.000 1.108 76 S HN 0.477 nan 8.310 nan 0.000 0.477 77 P HA 0.051 nan 4.420 nan 0.000 0.261 77 P C -0.781 176.333 177.300 -0.310 0.000 1.173 77 P CA -0.091 62.499 63.100 -0.851 0.000 0.760 77 P CB -0.164 31.218 31.700 -0.529 0.000 0.783 78 c N 3.479 121.983 118.600 -0.160 0.000 2.624 78 c HA 0.169 4.739 4.570 0.000 0.000 0.397 78 c C 1.163 175.230 174.090 -0.037 0.000 1.331 78 c CA -0.103 56.200 56.329 -0.043 0.000 1.716 78 c CB -1.318 41.203 42.510 0.018 0.000 2.452 78 c HN 0.585 nan 8.230 nan 0.000 0.586 79 T N 2.417 116.952 114.554 -0.033 0.000 2.779 79 T HA 0.333 4.684 4.350 0.000 0.000 0.296 79 T C 0.583 175.277 174.700 -0.011 0.000 0.938 79 T CA -0.322 61.769 62.100 -0.015 0.000 1.119 79 T CB 0.275 69.132 68.868 -0.019 0.000 0.891 79 T HN 0.607 nan 8.240 nan 0.000 0.526 80 L N 1.924 123.161 121.223 0.023 0.000 2.638 80 L HA 0.378 4.718 4.340 0.000 0.000 0.232 80 L C -0.389 176.363 176.870 -0.197 0.000 1.099 80 L CA -0.110 54.707 54.840 -0.038 0.000 0.883 80 L CB 0.152 42.252 42.059 0.067 0.000 1.136 80 L HN 0.643 nan 8.230 nan 0.000 0.492 81 Y N -0.362 119.924 120.300 -0.023 0.000 2.534 81 Y HA 0.317 4.867 4.550 0.000 0.000 0.345 81 Y C -1.458 174.425 175.900 -0.027 0.000 1.031 81 Y CA -1.381 56.703 58.100 -0.027 0.000 1.022 81 Y CB 1.229 39.673 38.460 -0.027 0.000 1.292 81 Y HN -0.207 nan 8.280 nan 0.000 0.459 82 P HA -0.009 nan 4.420 nan 0.000 0.229 82 P C -0.692 176.535 177.300 -0.122 0.000 1.160 82 P CA 0.952 64.118 63.100 0.111 0.000 0.777 82 P CB 0.855 32.602 31.700 0.078 0.000 0.814 83 E N -1.125 118.999 120.200 -0.128 0.000 2.446 83 E HA 0.421 4.771 4.350 0.000 0.000 0.269 83 E C -0.762 175.755 176.600 -0.139 0.000 0.977 83 E CA -1.133 55.160 56.400 -0.178 0.000 0.854 83 E CB 0.665 30.294 29.700 -0.118 0.000 1.545 83 E HN -0.308 nan 8.360 nan 0.000 0.448 84 I N 2.513 123.009 120.570 -0.124 0.000 2.396 84 I HA 0.202 4.372 4.170 0.000 0.000 0.289 84 I C -1.921 174.152 176.117 -0.073 0.000 1.056 84 I CA -2.099 59.152 61.300 -0.083 0.000 1.365 84 I CB -0.127 37.835 38.000 -0.063 0.000 1.407 84 I HN 0.439 nan 8.210 nan 0.000 0.509 85 P HA 0.116 nan 4.420 nan 0.000 0.274 85 P C 0.730 177.972 177.300 -0.096 0.000 1.231 85 P CA -0.287 62.769 63.100 -0.072 0.000 0.790 85 P CB 0.599 32.261 31.700 -0.064 0.000 0.951 86 S N 0.397 116.033 115.700 -0.106 0.000 2.469 86 S HA -0.157 4.314 4.470 0.000 0.000 0.238 86 S C 1.759 176.226 174.600 -0.222 0.000 0.998 86 S CA 1.279 59.394 58.200 -0.142 0.000 0.957 86 S CB -1.362 61.767 63.200 -0.118 0.000 0.764 86 S HN 0.607 nan 8.310 nan 0.000 0.514 87 S N 1.458 117.041 115.700 -0.195 0.000 2.447 87 S HA -0.045 4.426 4.470 0.000 0.000 0.233 87 S C 1.606 176.023 174.600 -0.306 0.000 1.006 87 S CA 0.515 58.568 58.200 -0.245 0.000 0.957 87 S CB -0.527 62.587 63.200 -0.144 0.000 0.773 87 S HN 0.670 nan 8.310 nan 0.000 0.507 88 Q N 0.297 119.977 119.800 -0.199 0.000 2.220 88 Q HA 0.316 4.657 4.340 0.000 0.000 0.205 88 Q C -0.206 175.725 176.000 -0.115 0.000 0.865 88 Q CA -0.097 55.657 55.803 -0.083 0.000 0.960 88 Q CB 0.450 29.202 28.738 0.022 0.000 1.097 88 Q HN 0.468 nan 8.270 nan 0.000 0.493 89 R N -0.348 119.938 120.500 -0.356 0.000 2.711 89 R HA 0.500 4.840 4.340 0.000 0.000 0.284 89 R C -1.511 174.512 176.300 -0.462 0.000 0.968 89 R CA -0.393 55.574 56.100 -0.223 0.000 0.924 89 R CB 1.279 31.508 30.300 -0.119 0.000 1.162 89 R HN -0.025 nan 8.270 nan 0.000 0.465 90 W N 1.496 122.781 121.300 -0.025 0.000 3.031 90 W HA 0.509 5.169 4.660 0.000 0.000 0.337 90 W C -0.312 176.192 176.519 -0.025 0.000 1.187 90 W CA -0.842 56.488 57.345 -0.025 0.000 1.166 90 W CB 1.184 30.619 29.460 -0.041 0.000 1.437 90 W HN 0.480 nan 8.180 nan 0.000 0.551 91 R N 0.283 120.913 120.500 0.218 0.000 2.837 91 R HA 0.642 4.983 4.340 0.000 0.000 0.271 91 R C -0.922 175.447 176.300 0.116 0.000 0.993 91 R CA -1.128 55.047 56.100 0.125 0.000 0.931 91 R CB 1.573 31.916 30.300 0.071 0.000 1.206 91 R HN 0.537 nan 8.270 nan 0.000 0.474 92 Q N 0.337 120.185 119.800 0.080 0.000 2.332 92 Q HA 0.266 4.607 4.340 0.000 0.000 0.263 92 Q C 0.183 176.216 176.000 0.056 0.000 0.979 92 Q CA 0.187 56.030 55.803 0.068 0.000 0.885 92 Q CB 1.579 30.354 28.738 0.062 0.000 1.218 92 Q HN 0.820 nan 8.270 nan 0.000 0.405 93 G N 2.035 110.859 108.800 0.039 0.000 3.227 93 G HA2 0.270 4.230 3.960 0.000 0.000 0.171 93 G HA3 0.270 4.230 3.960 0.000 0.000 0.171 93 G C -0.343 174.581 174.900 0.040 0.000 1.463 93 G CA -0.638 44.478 45.100 0.026 0.000 1.016 93 G HN 0.480 nan 8.290 nan 0.000 0.594 94 R N 0.138 120.662 120.500 0.041 0.000 2.738 94 R HA 0.372 4.712 4.340 0.000 0.000 0.268 94 R C 0.413 176.843 176.300 0.216 0.000 1.062 94 R CA -0.020 56.154 56.100 0.123 0.000 1.158 94 R CB 0.561 30.971 30.300 0.183 0.000 1.046 94 R HN 0.622 nan 8.270 nan 0.000 0.493 95 R N 0.802 121.432 120.500 0.217 0.000 2.803 95 R HA 0.467 4.808 4.340 0.000 0.000 0.276 95 R C -1.119 175.240 176.300 0.098 0.000 0.978 95 R CA -0.946 55.271 56.100 0.195 0.000 0.939 95 R CB 1.670 32.031 30.300 0.102 0.000 1.179 95 R HN 0.424 nan 8.270 nan 0.000 0.472 96 K N 1.688 122.080 120.400 -0.014 0.000 2.507 96 K HA 0.250 4.571 4.320 0.000 0.000 0.252 96 K C -1.091 175.444 176.600 -0.109 0.000 0.943 96 K CA -0.744 55.408 56.287 -0.225 0.000 0.808 96 K CB 2.518 34.594 32.500 -0.706 0.000 1.142 96 K HN 0.855 nan 8.250 nan 0.000 0.426 97 T N -0.040 114.484 114.554 -0.050 0.000 2.902 97 T HA 0.774 5.124 4.350 0.000 0.000 0.283 97 T C -0.327 174.426 174.700 0.088 0.000 1.009 97 T CA -0.698 61.394 62.100 -0.013 0.000 1.051 97 T CB 0.366 69.208 68.868 -0.043 0.000 0.999 97 T HN 0.504 nan 8.240 nan 0.000 0.474 98 F N -1.568 118.306 119.950 -0.126 0.000 2.693 98 F HA 0.674 5.201 4.527 0.000 0.000 0.309 98 F C -1.156 174.605 175.800 -0.064 0.000 1.129 98 F CA -1.141 56.821 58.000 -0.064 0.000 0.948 98 F CB 1.012 40.027 39.000 0.025 0.000 1.315 98 F HN 0.532 nan 8.300 nan 0.000 0.447 99 T N 2.223 116.777 114.554 -0.000 0.000 2.749 99 T HA 0.371 4.721 4.350 0.000 0.000 0.287 99 T C -0.595 174.140 174.700 0.058 0.000 0.970 99 T CA -0.440 61.602 62.100 -0.097 0.000 0.980 99 T CB 0.815 69.674 68.868 -0.016 0.000 0.924 99 T HN 0.752 nan 8.240 nan 0.000 0.456 100 D N 2.318 122.683 120.400 -0.059 0.000 2.447 100 D HA 0.125 4.765 4.640 0.000 0.000 0.265 100 D C 0.969 177.327 176.300 0.096 0.000 1.250 100 D CA -0.707 53.379 54.000 0.143 0.000 1.046 100 D CB 0.466 41.346 40.800 0.132 0.000 1.095 100 D HN 0.109 nan 8.370 nan 0.000 0.555 101 N N -1.128 117.635 118.700 0.105 0.000 2.459 101 N HA 0.024 4.764 4.740 0.000 0.000 0.181 101 N C 1.649 177.191 175.510 0.053 0.000 1.046 101 N CA 1.039 54.129 53.050 0.066 0.000 0.904 101 N CB -0.276 38.245 38.487 0.056 0.000 0.964 101 N HN 0.693 nan 8.380 nan 0.000 0.444 102 G N -0.749 108.086 108.800 0.060 0.000 2.920 102 G HA2 0.245 4.205 3.960 0.000 0.000 0.208 102 G HA3 0.245 4.205 3.960 0.000 0.000 0.208 102 G C 0.980 175.905 174.900 0.041 0.000 1.159 102 G CA 0.415 45.550 45.100 0.057 0.000 0.784 102 G HN 0.403 nan 8.290 nan 0.000 0.535 103 G N -0.386 108.427 108.800 0.022 0.000 2.141 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 103 G C 0.170 175.054 174.900 -0.026 0.000 0.982 103 G CA 0.059 45.161 45.100 0.005 0.000 0.662 103 G HN 0.275 nan 8.290 nan 0.000 0.527 104 I N 1.167 121.706 120.570 -0.051 0.000 2.385 104 I HA 0.358 4.528 4.170 0.000 0.000 0.294 104 I C 0.243 176.240 176.117 -0.199 0.000 0.988 104 I CA -1.357 59.888 61.300 -0.092 0.000 1.265 104 I CB 1.312 39.273 38.000 -0.066 0.000 1.388 104 I HN 0.005 nan 8.210 nan 0.000 0.480 105 E N 6.157 126.245 120.200 -0.186 0.000 2.217 105 E HA 0.164 4.514 4.350 0.000 0.000 0.279 105 E C -0.194 176.204 176.600 -0.337 0.000 1.068 105 E CA -0.257 55.987 56.400 -0.259 0.000 0.882 105 E CB 0.742 30.352 29.700 -0.151 0.000 1.039 105 E HN 0.354 nan 8.360 nan 0.000 0.418 106 Q N 0.991 120.409 119.800 -0.637 0.000 2.248 106 Q HA 0.550 4.891 4.340 0.000 0.000 0.263 106 Q C -0.420 175.331 176.000 -0.416 0.000 1.007 106 Q CA -1.049 54.380 55.803 -0.623 0.000 0.877 106 Q CB 2.384 30.399 28.738 -1.204 0.000 1.315 106 Q HN 0.178 nan 8.270 nan 0.000 0.454 107 V N 0.796 120.634 119.914 -0.127 0.000 2.407 107 V HA 0.621 4.741 4.120 0.000 0.000 0.291 107 V C -0.552 175.643 176.094 0.168 0.000 1.018 107 V CA -0.802 61.504 62.300 0.010 0.000 0.842 107 V CB 1.369 33.209 31.823 0.028 0.000 0.996 107 V HN 0.829 nan 8.190 nan 0.000 0.426 108 A N 3.868 126.801 122.820 0.189 0.000 2.312 108 A HA 0.957 5.277 4.320 0.000 0.000 0.326 108 A C 0.226 177.983 177.584 0.289 0.000 1.172 108 A CA -0.193 52.021 52.037 0.295 0.000 0.821 108 A CB 1.350 20.467 19.000 0.195 0.000 1.166 108 A HN 0.975 nan 8.150 nan 0.000 0.493 109 T N -0.478 114.252 114.554 0.293 0.000 2.883 109 T HA 0.603 4.953 4.350 0.000 0.000 0.296 109 T C -0.444 174.250 174.700 -0.010 0.000 1.117 109 T CA -0.775 61.430 62.100 0.176 0.000 1.006 109 T CB 0.964 69.902 68.868 0.117 0.000 1.191 109 T HN 0.641 nan 8.240 nan 0.000 0.508 110 E N 0.418 120.443 120.200 -0.292 0.000 2.404 110 E HA 0.358 4.708 4.350 0.000 0.000 0.261 110 E C -0.520 176.099 176.600 0.031 0.000 1.074 110 E CA -0.165 56.105 56.400 -0.218 0.000 0.917 110 E CB 0.605 30.158 29.700 -0.246 0.000 0.965 110 E HN 0.474 nan 8.360 nan 0.000 0.433 111 I N 3.517 124.154 120.570 0.112 0.000 2.411 111 I HA 0.303 4.474 4.170 0.000 0.000 0.284 111 I C -0.540 175.730 176.117 0.254 0.000 1.012 111 I CA -0.364 61.004 61.300 0.112 0.000 1.119 111 I CB 0.798 38.746 38.000 -0.085 0.000 1.261 111 I HN 0.275 nan 8.210 nan 0.000 0.448 112 I N 5.780 126.521 120.570 0.286 0.000 2.378 112 I HA 0.253 4.424 4.170 0.000 0.000 0.291 112 I C 0.289 176.552 176.117 0.243 0.000 0.992 112 I CA -0.585 60.865 61.300 0.251 0.000 1.154 112 I CB 1.570 39.640 38.000 0.117 0.000 1.315 112 I HN 0.571 nan 8.210 nan 0.000 0.448 113 N N 5.893 124.636 118.700 0.072 0.000 2.513 113 N HA 0.126 4.867 4.740 0.000 0.000 0.268 113 N C 0.799 176.154 175.510 -0.257 0.000 1.180 113 N CA -0.052 52.742 53.050 -0.426 0.000 0.948 113 N CB 1.227 39.361 38.487 -0.589 0.000 1.083 113 N HN 0.626 nan 8.380 nan 0.000 0.455 114 L N 2.955 123.995 121.223 -0.305 0.000 2.156 114 L HA -0.102 4.239 4.340 0.000 0.000 0.208 114 L C 2.330 179.107 176.870 -0.156 0.000 1.095 114 L CA 0.896 55.632 54.840 -0.173 0.000 0.770 114 L CB -0.420 41.549 42.059 -0.150 0.000 0.914 114 L HN 0.631 nan 8.230 nan 0.000 0.439 115 A N 0.198 122.896 122.820 -0.203 0.000 1.872 115 A HA -0.168 4.152 4.320 0.000 0.000 0.214 115 A C 2.469 179.985 177.584 -0.113 0.000 1.187 115 A CA 1.980 53.929 52.037 -0.147 0.000 0.614 115 A CB -0.412 18.492 19.000 -0.159 0.000 0.826 115 A HN 0.486 nan 8.150 nan 0.000 0.442 116 S N -2.976 112.649 115.700 -0.125 0.000 2.497 116 S HA 0.401 4.871 4.470 0.000 0.000 0.221 116 S C 1.515 176.079 174.600 -0.061 0.000 1.037 116 S CA 1.186 59.336 58.200 -0.084 0.000 0.920 116 S CB 0.030 63.183 63.200 -0.078 0.000 0.800 116 S HN 1.933 nan 8.310 nan 0.000 0.505 117 G N 1.527 110.290 108.800 -0.062 0.000 2.162 117 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 117 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 117 G C -0.056 174.845 174.900 0.001 0.000 0.976 117 G CA 0.392 45.475 45.100 -0.028 0.000 0.655 117 G HN 0.591 nan 8.290 nan 0.000 0.533 118 K N -0.593 119.811 120.400 0.008 0.000 2.098 118 K HA 0.540 4.860 4.320 0.000 0.000 0.257 118 K C 0.280 176.960 176.600 0.134 0.000 0.999 118 K CA -0.517 55.801 56.287 0.051 0.000 0.924 118 K CB 1.257 33.784 32.500 0.045 0.000 1.028 118 K HN 0.139 nan 8.250 nan 0.000 0.466 119 c N 2.291 120.991 118.600 0.168 0.000 2.463 119 c HA 0.209 4.780 4.570 0.000 0.000 0.380 119 c C 0.263 174.526 174.090 0.288 0.000 1.264 119 c CA -0.810 55.652 56.329 0.221 0.000 2.161 119 c CB -0.181 42.438 42.510 0.181 0.000 2.515 119 c HN 0.649 nan 8.230 nan 0.000 0.565 120 L N 3.780 125.180 121.223 0.295 0.000 2.525 120 L HA 0.238 4.578 4.340 0.000 0.000 0.278 120 L C -0.114 176.956 176.870 0.333 0.000 1.218 120 L CA 1.324 56.280 54.840 0.193 0.000 0.878 120 L CB 0.109 42.057 42.059 -0.185 0.000 1.127 120 L HN 0.800 nan 8.230 nan 0.000 0.492 121 D N 3.504 124.079 120.400 0.291 0.000 2.753 121 D HA 0.483 5.123 4.640 0.000 0.000 0.224 121 D C -1.266 175.164 176.300 0.216 0.000 1.213 121 D CA -0.394 53.773 54.000 0.277 0.000 0.833 121 D CB 1.201 42.136 40.800 0.225 0.000 1.607 121 D HN 0.413 nan 8.370 nan 0.000 0.463 122 I N 2.334 123.003 120.570 0.165 0.000 2.412 122 I HA 0.264 4.434 4.170 0.000 0.000 0.296 122 I C 0.222 176.344 176.117 0.010 0.000 0.987 122 I CA -0.939 60.419 61.300 0.097 0.000 1.180 122 I CB 1.678 39.736 38.000 0.096 0.000 1.340 122 I HN 0.412 nan 8.210 nan 0.000 0.455 123 E N 5.309 125.504 120.200 -0.008 0.000 2.502 123 E HA 0.366 4.716 4.350 0.000 0.000 0.261 123 E C 0.693 177.259 176.600 -0.057 0.000 0.974 123 E CA 0.156 56.525 56.400 -0.052 0.000 0.936 123 E CB 0.240 29.922 29.700 -0.030 0.000 0.926 123 E HN 0.891 nan 8.360 nan 0.000 0.459 124 G N 2.857 111.601 108.800 -0.093 0.000 2.525 124 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 124 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 124 G C 0.506 175.367 174.900 -0.065 0.000 1.238 124 G CA 0.403 45.460 45.100 -0.073 0.000 0.926 124 G HN 1.300 nan 8.290 nan 0.000 0.574 125 S N -0.942 114.732 115.700 -0.044 0.000 2.728 125 S HA 0.256 4.727 4.470 0.000 0.000 0.257 125 S C 1.130 175.706 174.600 -0.041 0.000 1.060 125 S CA 1.126 59.306 58.200 -0.035 0.000 1.126 125 S CB 0.645 63.828 63.200 -0.027 0.000 1.099 125 S HN 1.193 nan 8.310 nan 0.000 0.617 126 D N 1.670 122.045 120.400 -0.042 0.000 2.340 126 D HA 0.281 4.922 4.640 0.000 0.000 0.220 126 D C 1.446 177.713 176.300 -0.056 0.000 1.039 126 D CA 0.680 54.650 54.000 -0.051 0.000 0.866 126 D CB -0.625 40.149 40.800 -0.043 0.000 0.913 126 D HN 0.634 nan 8.370 nan 0.000 0.523 127 G N 0.157 108.929 108.800 -0.046 0.000 2.153 127 G HA2 -0.234 3.727 3.960 0.000 0.000 0.252 127 G HA3 -0.234 3.727 3.960 0.000 0.000 0.252 127 G C 0.282 175.175 174.900 -0.012 0.000 0.994 127 G CA 0.682 45.758 45.100 -0.041 0.000 0.698 127 G HN 0.897 nan 8.290 nan 0.000 0.521 128 T N -2.574 111.976 114.554 -0.007 0.000 2.861 128 T HA 0.939 5.289 4.350 0.000 0.000 0.287 128 T C 0.421 175.131 174.700 0.016 0.000 1.003 128 T CA 0.398 62.502 62.100 0.007 0.000 0.977 128 T CB 2.706 71.568 68.868 -0.009 0.000 0.996 128 T HN 2.269 nan 8.240 nan 0.000 0.448 129 G N 2.114 110.935 108.800 0.035 0.000 2.316 129 G HA2 0.173 4.133 3.960 0.000 0.000 0.349 129 G HA3 0.173 4.133 3.960 0.000 0.000 0.349 129 G C -1.596 173.327 174.900 0.037 0.000 1.274 129 G CA -0.908 44.211 45.100 0.032 0.000 1.018 129 G HN 0.850 nan 8.290 nan 0.000 0.486 130 D N 0.094 120.508 120.400 0.024 0.000 2.525 130 D HA 0.344 4.984 4.640 0.000 0.000 0.235 130 D C 0.556 176.872 176.300 0.026 0.000 1.137 130 D CA 0.783 54.793 54.000 0.017 0.000 0.868 130 D CB 0.638 41.444 40.800 0.010 0.000 1.180 130 D HN 0.512 nan 8.370 nan 0.000 0.465 131 I N 1.300 121.878 120.570 0.013 0.000 2.377 131 I HA 0.521 4.691 4.170 0.000 0.000 0.293 131 I C 1.086 177.214 176.117 0.019 0.000 0.987 131 I CA -0.189 61.124 61.300 0.023 0.000 1.185 131 I CB 1.822 39.812 38.000 -0.017 0.000 1.341 131 I HN 0.376 nan 8.210 nan 0.000 0.455 132 G N 4.803 113.644 108.800 0.068 0.000 3.085 132 G HA2 0.717 4.677 3.960 0.000 0.000 0.264 132 G HA3 0.717 4.677 3.960 0.000 0.000 0.264 132 G C -1.048 173.955 174.900 0.173 0.000 1.206 132 G CA -0.411 44.751 45.100 0.103 0.000 0.809 132 G HN 0.495 nan 8.290 nan 0.000 0.592 133 V N -2.474 117.565 119.914 0.209 0.000 2.715 133 V HA 0.903 5.023 4.120 0.000 0.000 0.310 133 V C -0.995 175.266 176.094 0.278 0.000 1.054 133 V CA -0.999 61.453 62.300 0.253 0.000 0.928 133 V CB 1.417 33.387 31.823 0.245 0.000 1.007 133 V HN 0.999 nan 8.190 nan 0.000 0.437 134 Y N 0.407 120.772 120.300 0.108 0.000 2.638 134 Y HA 0.529 5.079 4.550 0.000 0.000 0.335 134 Y C -0.628 175.316 175.900 0.074 0.000 1.155 134 Y CA -0.828 57.321 58.100 0.081 0.000 1.046 134 Y CB 1.728 40.237 38.460 0.081 0.000 1.303 134 Y HN 0.863 nan 8.280 nan 0.000 0.460 135 D N 1.705 121.793 120.400 -0.519 0.000 2.525 135 D HA 0.069 4.709 4.640 0.000 0.000 0.235 135 D C -0.513 175.807 176.300 0.033 0.000 1.137 135 D CA 0.733 54.570 54.000 -0.272 0.000 0.868 135 D CB 0.231 40.782 40.800 -0.416 0.000 1.180 135 D HN 0.505 nan 8.370 nan 0.000 0.465 136 c N 2.468 121.100 118.600 0.054 0.000 2.629 136 c HA 0.168 4.738 4.570 0.000 0.000 0.410 136 c C 0.974 175.129 174.090 0.109 0.000 1.339 136 c CA -0.248 56.142 56.329 0.101 0.000 1.810 136 c CB -0.814 41.734 42.510 0.064 0.000 2.549 136 c HN 0.580 nan 8.230 nan 0.000 0.589 137 Q N 1.016 120.907 119.800 0.152 0.000 2.084 137 Q HA 0.240 4.580 4.340 0.000 0.000 0.230 137 Q C 0.323 176.410 176.000 0.145 0.000 0.806 137 Q CA -0.244 55.646 55.803 0.145 0.000 1.083 137 Q CB -0.322 28.525 28.738 0.181 0.000 1.208 137 Q HN 0.664 nan 8.270 nan 0.000 0.462 138 N N -0.742 118.059 118.700 0.168 0.000 2.936 138 N HA -0.178 4.562 4.740 0.000 0.000 0.236 138 N C -0.692 174.980 175.510 0.269 0.000 0.930 138 N CA 1.004 54.191 53.050 0.229 0.000 0.966 138 N CB -1.583 36.998 38.487 0.155 0.000 1.090 138 N HN 0.412 nan 8.380 nan 0.000 0.592 139 L N 0.845 122.200 121.223 0.220 0.000 2.439 139 L HA 0.170 4.510 4.340 0.000 0.000 0.261 139 L C 1.471 178.492 176.870 0.251 0.000 1.153 139 L CA -0.468 54.476 54.840 0.173 0.000 0.808 139 L CB 0.357 42.480 42.059 0.108 0.000 1.126 139 L HN -0.145 nan 8.230 nan 0.000 0.460 140 D N 0.516 121.015 120.400 0.166 0.000 2.182 140 D HA -0.186 4.454 4.640 0.000 0.000 0.201 140 D C 1.434 177.855 176.300 0.202 0.000 0.986 140 D CA 1.331 55.466 54.000 0.225 0.000 0.847 140 D CB -0.059 40.773 40.800 0.055 0.000 0.942 140 D HN 0.620 nan 8.370 nan 0.000 0.467 141 D N 0.143 120.583 120.400 0.066 0.000 2.378 141 D HA -0.140 4.500 4.640 0.000 0.000 0.227 141 D C 0.995 177.233 176.300 -0.104 0.000 1.012 141 D CA 0.404 54.377 54.000 -0.044 0.000 0.905 141 D CB -0.309 40.472 40.800 -0.031 0.000 0.895 141 D HN 0.272 nan 8.370 nan 0.000 0.532 142 Q N -0.780 119.041 119.800 0.034 0.000 2.220 142 Q HA 0.101 4.441 4.340 0.000 0.000 0.205 142 Q C -0.692 175.233 176.000 -0.126 0.000 0.865 142 Q CA -0.168 55.654 55.803 0.032 0.000 0.960 142 Q CB 0.405 29.209 28.738 0.111 0.000 1.097 142 Q HN 0.311 nan 8.270 nan 0.000 0.493 143 Y N -0.321 119.830 120.300 -0.249 0.000 2.360 143 Y HA 0.409 4.959 4.550 0.000 0.000 0.337 143 Y C -0.491 175.191 175.900 -0.363 0.000 1.039 143 Y CA -0.838 57.189 58.100 -0.122 0.000 1.109 143 Y CB 0.950 39.377 38.460 -0.056 0.000 1.201 143 Y HN -0.104 nan 8.280 nan 0.000 0.458 144 F N 2.795 122.915 119.950 0.283 0.000 2.565 144 F HA 0.502 5.029 4.527 0.000 0.000 0.313 144 F C -0.894 175.089 175.800 0.305 0.000 1.091 144 F CA -1.514 56.632 58.000 0.243 0.000 0.915 144 F CB 1.510 40.563 39.000 0.088 0.000 1.208 144 F HN 0.383 nan 8.300 nan 0.000 0.453 145 Y N -0.572 119.934 120.300 0.344 0.000 2.499 145 Y HA 0.817 5.367 4.550 0.000 0.000 0.347 145 Y C -1.348 174.665 175.900 0.188 0.000 0.987 145 Y CA -1.778 56.474 58.100 0.252 0.000 1.044 145 Y CB 0.914 39.551 38.460 0.295 0.000 1.245 145 Y HN 0.301 nan 8.280 nan 0.000 0.461 146 V N 4.430 124.452 119.914 0.180 0.000 2.427 146 V HA 0.218 4.339 4.120 0.000 0.000 0.268 146 V C 0.459 176.638 176.094 0.142 0.000 1.046 146 V CA -0.454 61.884 62.300 0.063 0.000 0.970 146 V CB 0.498 32.348 31.823 0.044 0.000 1.001 146 V HN 0.832 nan 8.190 nan 0.000 0.476 147 R N 3.737 124.265 120.500 0.046 0.000 2.421 147 R HA 0.160 4.501 4.340 0.000 0.000 0.305 147 R C 0.310 176.665 176.300 0.093 0.000 1.039 147 R CA 0.183 56.381 56.100 0.163 0.000 1.003 147 R CB 0.384 30.727 30.300 0.071 0.000 0.959 147 R HN 0.747 nan 8.270 nan 0.000 0.427 148 S N 2.944 118.708 115.700 0.106 0.000 2.525 148 S HA 0.215 4.685 4.470 0.000 0.000 0.278 148 S C 0.863 175.460 174.600 -0.004 0.000 1.234 148 S CA -0.655 57.557 58.200 0.019 0.000 1.058 148 S CB 0.978 64.179 63.200 0.002 0.000 0.983 148 S HN 0.741 nan 8.310 nan 0.000 0.495 149 R N 2.896 123.356 120.500 -0.068 0.000 2.310 149 R HA 0.214 4.554 4.340 0.000 0.000 0.202 149 R C 1.314 177.626 176.300 0.020 0.000 0.933 149 R CA 0.479 56.524 56.100 -0.091 0.000 1.054 149 R CB -0.382 29.673 30.300 -0.408 0.000 0.985 149 R HN 0.930 nan 8.270 nan 0.000 0.489 150 G N 1.672 110.483 108.800 0.019 0.000 2.782 150 G HA2 -0.227 3.734 3.960 0.000 0.000 0.228 150 G HA3 -0.227 3.734 3.960 0.000 0.000 0.228 150 G C -2.592 172.358 174.900 0.082 0.000 1.372 150 G CA -1.179 43.940 45.100 0.032 0.000 0.862 150 G HN 0.003 nan 8.290 nan 0.000 0.547 151 P HA 0.231 nan 4.420 nan 0.000 0.267 151 P C -0.000 177.307 177.300 0.013 0.000 1.200 151 P CA 0.126 63.230 63.100 0.005 0.000 0.772 151 P CB 0.567 32.230 31.700 -0.063 0.000 0.855 152 E N 2.479 122.648 120.200 -0.051 0.000 2.257 152 E HA 0.049 4.399 4.350 0.000 0.000 0.278 152 E C 0.368 176.742 176.600 -0.378 0.000 1.049 152 E CA -0.125 56.079 56.400 -0.326 0.000 0.876 152 E CB 0.164 29.670 29.700 -0.324 0.000 1.035 152 E HN 0.370 nan 8.360 nan 0.000 0.419 153 L N 4.406 125.330 121.223 -0.498 0.000 2.145 153 L HA 0.190 4.530 4.340 0.000 0.000 0.201 153 L C 0.187 176.388 176.870 -1.115 0.000 1.075 153 L CA 0.557 54.990 54.840 -0.678 0.000 0.773 153 L CB 0.089 41.823 42.059 -0.542 0.000 0.936 153 L HN 0.474 nan 8.230 nan 0.000 0.451 154 F N -2.205 117.421 119.950 -0.540 0.000 2.711 154 F HA 0.510 5.037 4.527 0.000 0.000 0.313 154 F C -0.926 174.155 175.800 -1.199 0.000 1.141 154 F CA -1.182 56.205 58.000 -1.023 0.000 0.941 154 F CB 1.795 39.957 39.000 -1.396 0.000 1.349 154 F HN -0.132 nan 8.300 nan 0.000 0.464 155 Y N -1.135 118.342 120.300 -1.372 0.000 2.702 155 Y HA 0.825 5.375 4.550 0.000 0.000 0.336 155 Y C -0.407 175.001 175.900 -0.821 0.000 1.203 155 Y CA -1.342 56.126 58.100 -1.054 0.000 1.072 155 Y CB 1.248 39.398 38.460 -0.517 0.000 1.327 155 Y HN 1.227 nan 8.280 nan 0.000 0.456 156 G N 0.962 109.280 108.800 -0.804 0.000 2.331 156 G HA2 0.186 4.146 3.960 0.000 0.000 0.402 156 G HA3 0.186 4.146 3.960 0.000 0.000 0.402 156 G C -1.638 172.950 174.900 -0.520 0.000 1.275 156 G CA -1.110 43.301 45.100 -1.148 0.000 1.003 156 G HN 0.798 nan 8.290 nan 0.000 0.500 157 R N -1.066 119.333 120.500 -0.169 0.000 2.637 157 R HA 0.601 4.942 4.340 0.000 0.000 0.269 157 R C -0.218 176.094 176.300 0.020 0.000 1.089 157 R CA -0.303 55.850 56.100 0.088 0.000 1.177 157 R CB 0.497 30.902 30.300 0.175 0.000 1.091 157 R HN 0.364 nan 8.270 nan 0.000 0.540 158 L N 2.150 123.321 121.223 -0.087 0.000 2.318 158 L HA 0.414 4.754 4.340 0.000 0.000 0.277 158 L C -0.031 176.849 176.870 0.018 0.000 1.008 158 L CA -0.325 54.337 54.840 -0.296 0.000 0.846 158 L CB 1.275 42.865 42.059 -0.781 0.000 1.220 158 L HN 0.386 nan 8.230 nan 0.000 0.423 159 R N 3.253 123.804 120.500 0.085 0.000 2.294 159 R HA 0.258 4.598 4.340 0.000 0.000 0.319 159 R C -0.262 176.150 176.300 0.187 0.000 0.984 159 R CA -0.525 55.666 56.100 0.151 0.000 0.861 159 R CB 1.064 31.434 30.300 0.117 0.000 1.104 159 R HN 0.560 nan 8.270 nan 0.000 0.451 160 N N 2.563 121.304 118.700 0.068 0.000 2.520 160 N HA -0.080 4.660 4.740 0.000 0.000 0.273 160 N C 0.499 175.908 175.510 -0.169 0.000 1.155 160 N CA 0.259 53.148 53.050 -0.269 0.000 0.967 160 N CB 1.407 39.713 38.487 -0.302 0.000 1.092 160 N HN 0.750 nan 8.380 nan 0.000 0.457 161 E N 2.769 122.790 120.200 -0.298 0.000 2.106 161 E HA -0.219 4.131 4.350 0.000 0.000 0.192 161 E C 1.235 177.614 176.600 -0.369 0.000 0.984 161 E CA 1.130 57.213 56.400 -0.528 0.000 0.806 161 E CB 0.196 29.490 29.700 -0.677 0.000 0.750 161 E HN 0.476 nan 8.360 nan 0.000 0.458 162 K N 0.457 120.685 120.400 -0.286 0.000 2.031 162 K HA -0.062 4.258 4.320 0.000 0.000 0.205 162 K C 1.997 178.507 176.600 -0.151 0.000 1.049 162 K CA 2.000 58.164 56.287 -0.204 0.000 0.939 162 K CB -0.196 32.197 32.500 -0.180 0.000 0.717 162 K HN 0.143 nan 8.250 nan 0.000 0.438 163 S N -1.076 114.544 115.700 -0.134 0.000 2.512 163 S HA 0.138 4.608 4.470 0.000 0.000 0.216 163 S C -0.113 174.453 174.600 -0.058 0.000 1.006 163 S CA 0.287 58.435 58.200 -0.087 0.000 0.915 163 S CB 0.054 63.210 63.200 -0.072 0.000 0.824 163 S HN 0.317 nan 8.310 nan 0.000 0.497 164 D N 0.736 121.107 120.400 -0.048 0.000 3.077 164 D HA -0.121 4.519 4.640 0.000 0.000 0.217 164 D C -0.238 176.074 176.300 0.019 0.000 1.162 164 D CA 0.825 54.826 54.000 0.002 0.000 0.943 164 D CB -1.826 38.974 40.800 0.001 0.000 1.122 164 D HN 0.478 nan 8.370 nan 0.000 0.413 165 L N -0.486 120.744 121.223 0.012 0.000 2.454 165 L HA 0.456 4.796 4.340 0.000 0.000 0.256 165 L C 0.851 177.775 176.870 0.090 0.000 1.136 165 L CA -0.590 54.273 54.840 0.038 0.000 0.804 165 L CB 1.225 43.298 42.059 0.023 0.000 1.181 165 L HN 0.015 nan 8.230 nan 0.000 0.469 166 c N 0.937 119.609 118.600 0.121 0.000 2.454 166 c HA 0.463 5.033 4.570 0.000 0.000 0.336 166 c C 0.349 174.526 174.090 0.145 0.000 1.189 166 c CA -0.903 55.513 56.329 0.144 0.000 1.877 166 c CB 1.407 44.010 42.510 0.155 0.000 2.348 166 c HN 0.524 nan 8.230 nan 0.000 0.508 167 L N 2.863 124.136 121.223 0.083 0.000 2.490 167 L HA 0.219 4.559 4.340 0.000 0.000 0.274 167 L C 0.071 177.036 176.870 0.158 0.000 1.201 167 L CA 1.112 55.966 54.840 0.023 0.000 0.869 167 L CB 0.120 42.026 42.059 -0.254 0.000 1.123 167 L HN 0.671 nan 8.230 nan 0.000 0.484 168 D N 1.511 121.989 120.400 0.131 0.000 2.602 168 D HA 0.460 5.100 4.640 0.000 0.000 0.236 168 D C -1.335 175.001 176.300 0.060 0.000 1.209 168 D CA -0.272 53.794 54.000 0.110 0.000 0.831 168 D CB 2.764 43.617 40.800 0.088 0.000 1.478 168 D HN 0.053 nan 8.370 nan 0.000 0.438 169 V N 1.862 121.783 119.914 0.012 0.000 2.513 169 V HA 0.280 4.401 4.120 0.000 0.000 0.299 169 V C 0.283 176.334 176.094 -0.071 0.000 1.035 169 V CA -0.931 61.356 62.300 -0.021 0.000 0.889 169 V CB 1.462 33.264 31.823 -0.036 0.000 0.988 169 V HN 0.559 nan 8.190 nan 0.000 0.440 170 E N 3.493 123.655 120.200 -0.063 0.000 2.529 170 E HA 0.393 4.743 4.350 0.000 0.000 0.259 170 E C 0.660 177.209 176.600 -0.085 0.000 0.966 170 E CA 0.457 56.813 56.400 -0.075 0.000 0.937 170 E CB 0.236 29.914 29.700 -0.038 0.000 0.923 170 E HN 1.286 nan 8.360 nan 0.000 0.468 171 G N 2.912 111.650 108.800 -0.103 0.000 2.553 171 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 171 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 171 G C 0.306 175.146 174.900 -0.099 0.000 1.277 171 G CA -0.014 45.032 45.100 -0.090 0.000 0.910 171 G HN 0.626 nan 8.290 nan 0.000 0.576 172 S N 0.550 116.204 115.700 -0.076 0.000 2.687 172 S HA 0.183 4.653 4.470 0.000 0.000 0.247 172 S C 1.238 175.799 174.600 -0.065 0.000 1.050 172 S CA 0.996 59.154 58.200 -0.070 0.000 1.063 172 S CB 0.496 63.662 63.200 -0.057 0.000 1.039 172 S HN 0.943 nan 8.310 nan 0.000 0.580 173 D N 1.504 121.866 120.400 -0.063 0.000 2.340 173 D HA 0.188 4.828 4.640 0.000 0.000 0.220 173 D C 1.317 177.575 176.300 -0.071 0.000 1.039 173 D CA 0.712 54.676 54.000 -0.059 0.000 0.866 173 D CB -0.584 40.187 40.800 -0.048 0.000 0.913 173 D HN 0.335 nan 8.370 nan 0.000 0.523 174 G N 0.353 109.102 108.800 -0.084 0.000 2.153 174 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 174 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 174 G C -0.085 174.748 174.900 -0.112 0.000 0.994 174 G CA 0.318 45.359 45.100 -0.098 0.000 0.698 174 G HN 0.500 nan 8.290 nan 0.000 0.521 175 K N -0.291 120.031 120.400 -0.129 0.000 2.345 175 K HA 0.693 5.013 4.320 0.000 0.000 0.255 175 K C 0.598 177.046 176.600 -0.254 0.000 0.934 175 K CA -0.223 55.939 56.287 -0.208 0.000 0.801 175 K CB 2.250 34.663 32.500 -0.146 0.000 1.137 175 K HN 1.298 nan 8.250 nan 0.000 0.424 176 G N 2.117 110.622 108.800 -0.491 0.000 2.342 176 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 176 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 176 G C -1.169 173.617 174.900 -0.190 0.000 1.243 176 G CA -0.912 43.967 45.100 -0.369 0.000 1.083 176 G HN 0.642 nan 8.290 nan 0.000 0.500 177 N N -0.631 118.068 118.700 -0.003 0.000 2.454 177 N HA 0.384 5.124 4.740 0.000 0.000 0.254 177 N C 0.116 175.635 175.510 0.015 0.000 1.228 177 N CA 0.338 53.421 53.050 0.055 0.000 0.900 177 N CB 1.098 39.627 38.487 0.070 0.000 1.089 177 N HN 0.726 nan 8.380 nan 0.000 0.449 178 V N 4.715 124.647 119.914 0.030 0.000 2.427 178 V HA 0.534 4.655 4.120 0.000 0.000 0.286 178 V C 0.250 176.354 176.094 0.017 0.000 1.034 178 V CA -0.556 61.750 62.300 0.010 0.000 0.893 178 V CB 0.518 32.324 31.823 -0.028 0.000 0.982 178 V HN 0.658 nan 8.190 nan 0.000 0.452 179 L N 2.335 123.574 121.223 0.027 0.000 2.630 179 L HA 0.769 5.109 4.340 0.000 0.000 0.258 179 L C -1.096 175.824 176.870 0.083 0.000 1.072 179 L CA -1.116 53.754 54.840 0.050 0.000 0.885 179 L CB 2.196 44.290 42.059 0.058 0.000 1.502 179 L HN 0.313 nan 8.230 nan 0.000 0.406 180 M N 1.231 120.893 119.600 0.103 0.000 2.249 180 M HA 0.500 4.980 4.480 0.000 0.000 0.351 180 M C -0.967 175.460 176.300 0.211 0.000 1.180 180 M CA 0.061 55.440 55.300 0.132 0.000 1.127 180 M CB 0.721 33.375 32.600 0.090 0.000 1.546 180 M HN 0.665 nan 8.290 nan 0.000 0.461 181 Y N -0.249 120.075 120.300 0.040 0.000 2.609 181 Y HA 0.359 4.910 4.550 0.000 0.000 0.336 181 Y C -0.107 175.819 175.900 0.043 0.000 1.129 181 Y CA -1.019 57.103 58.100 0.037 0.000 1.040 181 Y CB 1.421 39.904 38.460 0.039 0.000 1.310 181 Y HN 0.811 nan 8.280 nan 0.000 0.460 182 S N 1.364 116.876 115.700 -0.314 0.000 2.558 182 S HA 0.106 4.576 4.470 0.000 0.000 0.288 182 S C -0.205 174.443 174.600 0.079 0.000 1.318 182 S CA -0.566 57.555 58.200 -0.132 0.000 1.056 182 S CB -0.259 62.803 63.200 -0.230 0.000 0.853 182 S HN 0.680 nan 8.310 nan 0.000 0.505 183 c N 4.366 123.016 118.600 0.084 0.000 2.648 183 c HA 0.479 5.049 4.570 0.000 0.000 0.415 183 c C 0.756 174.928 174.090 0.135 0.000 1.366 183 c CA -0.377 56.031 56.329 0.132 0.000 1.756 183 c CB -1.307 41.273 42.510 0.116 0.000 2.549 183 c HN 0.829 nan 8.230 nan 0.000 0.597 184 E N 1.050 121.350 120.200 0.168 0.000 2.456 184 E HA 0.240 4.590 4.350 0.000 0.000 0.276 184 E C -1.195 175.496 176.600 0.152 0.000 0.981 184 E CA -0.667 55.824 56.400 0.152 0.000 0.814 184 E CB 0.940 30.744 29.700 0.174 0.000 1.382 184 E HN 0.467 nan 8.360 nan 0.000 0.459 185 D N 1.620 122.095 120.400 0.124 0.000 2.845 185 D HA 0.191 4.831 4.640 0.000 0.000 0.235 185 D C -0.788 175.562 176.300 0.084 0.000 1.158 185 D CA 0.012 54.080 54.000 0.113 0.000 0.990 185 D CB -0.233 40.622 40.800 0.092 0.000 1.094 185 D HN 0.111 nan 8.370 nan 0.000 0.486 186 N N 1.064 119.821 118.700 0.094 0.000 2.372 186 N HA 0.089 4.829 4.740 0.000 0.000 0.291 186 N C 1.068 176.611 175.510 0.055 0.000 1.024 186 N CA -0.667 52.415 53.050 0.053 0.000 0.873 186 N CB 2.323 40.835 38.487 0.042 0.000 1.206 186 N HN 0.014 nan 8.380 nan 0.000 0.486 187 L N 1.884 123.110 121.223 0.006 0.000 2.191 187 L HA -0.128 4.212 4.340 0.000 0.000 0.212 187 L C 1.672 178.528 176.870 -0.023 0.000 1.103 187 L CA 1.697 56.529 54.840 -0.012 0.000 0.769 187 L CB -0.407 41.612 42.059 -0.068 0.000 0.908 187 L HN 0.631 nan 8.230 nan 0.000 0.438 188 D N -1.668 118.701 120.400 -0.053 0.000 2.378 188 D HA -0.203 4.437 4.640 0.000 0.000 0.227 188 D C 1.504 177.712 176.300 -0.153 0.000 1.012 188 D CA 0.653 54.580 54.000 -0.121 0.000 0.905 188 D CB -0.193 40.549 40.800 -0.097 0.000 0.895 188 D HN 0.508 nan 8.370 nan 0.000 0.532 189 Q N -1.097 118.689 119.800 -0.023 0.000 2.392 189 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 189 Q C 0.113 176.163 176.000 0.084 0.000 0.917 189 Q CA -0.223 55.626 55.803 0.076 0.000 0.939 189 Q CB 0.457 29.301 28.738 0.178 0.000 1.063 189 Q HN 0.381 nan 8.270 nan 0.000 0.516 190 W N 0.592 121.760 121.300 -0.220 0.000 2.351 190 W HA 0.336 4.996 4.660 0.000 0.000 0.311 190 W C -1.441 174.866 176.519 -0.354 0.000 1.168 190 W CA -0.184 57.106 57.345 -0.092 0.000 1.200 190 W CB 0.540 29.983 29.460 -0.028 0.000 1.221 190 W HN -0.103 nan 8.180 nan 0.000 0.519 191 F N 3.757 123.688 119.950 -0.031 0.000 2.593 191 F HA 0.560 5.087 4.527 0.000 0.000 0.320 191 F C 0.110 175.948 175.800 0.063 0.000 1.060 191 F CA -1.107 56.952 58.000 0.099 0.000 0.940 191 F CB 1.762 40.810 39.000 0.079 0.000 1.268 191 F HN 0.103 nan 8.300 nan 0.000 0.475 192 R N 0.937 121.633 120.500 0.327 0.000 2.561 192 R HA 0.406 4.746 4.340 0.000 0.000 0.297 192 R C -2.026 174.329 176.300 0.090 0.000 0.969 192 R CA -1.002 55.147 56.100 0.082 0.000 0.879 192 R CB 2.428 32.773 30.300 0.076 0.000 1.178 192 R HN 0.574 nan 8.270 nan 0.000 0.445 193 Y N 3.185 123.298 120.300 -0.311 0.000 2.341 193 Y HA 0.426 4.976 4.550 0.000 0.000 0.338 193 Y C -1.545 174.180 175.900 -0.291 0.000 0.965 193 Y CA -1.571 56.495 58.100 -0.056 0.000 1.108 193 Y CB 0.833 39.426 38.460 0.222 0.000 1.180 193 Y HN 0.495 nan 8.280 nan 0.000 0.458 194 Y N 2.852 123.181 120.300 0.047 0.000 2.587 194 Y HA 0.283 4.833 4.550 0.000 0.000 0.337 194 Y C 1.389 177.178 175.900 -0.185 0.000 1.065 194 Y CA -0.899 57.149 58.100 -0.088 0.000 1.126 194 Y CB 1.278 39.760 38.460 0.037 0.000 1.279 194 Y HN 0.608 nan 8.280 nan 0.000 0.489 195 E N 1.492 121.704 120.200 0.019 0.000 2.209 195 E HA -0.234 4.117 4.350 0.000 0.000 0.196 195 E C 1.334 177.971 176.600 0.061 0.000 0.993 195 E CA 2.000 58.390 56.400 -0.016 0.000 0.819 195 E CB -0.199 29.495 29.700 -0.010 0.000 0.745 195 E HN 0.708 nan 8.360 nan 0.000 0.477 196 N N -0.526 118.248 118.700 0.122 0.000 2.550 196 N HA -0.009 4.731 4.740 0.000 0.000 0.186 196 N C 1.346 176.967 175.510 0.185 0.000 1.110 196 N CA 1.221 54.346 53.050 0.126 0.000 0.912 196 N CB -0.045 38.505 38.487 0.104 0.000 0.968 196 N HN 0.274 nan 8.380 nan 0.000 0.448 197 G N -0.682 108.283 108.800 0.274 0.000 2.213 197 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 197 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 197 G C -0.363 174.890 174.900 0.588 0.000 0.991 197 G CA 0.080 45.440 45.100 0.433 0.000 0.629 197 G HN 0.499 nan 8.290 nan 0.000 0.517 198 E N 0.132 120.624 120.200 0.488 0.000 2.373 198 E HA 0.494 4.845 4.350 0.000 0.000 0.267 198 E C 0.059 177.040 176.600 0.635 0.000 1.032 198 E CA 0.033 56.736 56.400 0.504 0.000 0.889 198 E CB 1.030 30.936 29.700 0.345 0.000 0.984 198 E HN 0.387 nan 8.360 nan 0.000 0.425 199 I N 3.297 124.158 120.570 0.486 0.000 2.382 199 I HA 0.182 4.352 4.170 0.000 0.000 0.285 199 I C -0.818 175.523 176.117 0.374 0.000 1.007 199 I CA -0.739 60.770 61.300 0.350 0.000 1.142 199 I CB 1.403 39.333 38.000 -0.116 0.000 1.289 199 I HN 0.166 nan 8.210 nan 0.000 0.453 200 V N 6.283 126.472 119.914 0.459 0.000 2.398 200 V HA 0.251 4.371 4.120 0.000 0.000 0.286 200 V C 0.358 176.640 176.094 0.313 0.000 1.026 200 V CA -0.805 61.717 62.300 0.371 0.000 0.868 200 V CB 1.621 33.660 31.823 0.360 0.000 0.982 200 V HN 0.696 nan 8.190 nan 0.000 0.443 201 N N 3.216 122.015 118.700 0.167 0.000 2.497 201 N HA 0.143 4.883 4.740 0.000 0.000 0.268 201 N C 1.095 176.563 175.510 -0.070 0.000 1.171 201 N CA 0.429 53.379 53.050 -0.166 0.000 0.948 201 N CB 1.966 40.344 38.487 -0.181 0.000 1.069 201 N HN 0.792 nan 8.380 nan 0.000 0.460 202 A N 4.217 126.991 122.820 -0.077 0.000 1.972 202 A HA -0.160 4.160 4.320 0.000 0.000 0.219 202 A C 2.063 179.619 177.584 -0.046 0.000 1.169 202 A CA 1.335 53.382 52.037 0.017 0.000 0.635 202 A CB -0.182 18.869 19.000 0.085 0.000 0.810 202 A HN 0.751 nan 8.150 nan 0.000 0.446 203 K N 0.621 120.971 120.400 -0.084 0.000 2.031 203 K HA -0.060 4.260 4.320 0.000 0.000 0.205 203 K C 2.087 178.651 176.600 -0.060 0.000 1.049 203 K CA 2.018 58.258 56.287 -0.077 0.000 0.939 203 K CB -0.262 32.185 32.500 -0.087 0.000 0.717 203 K HN 0.520 nan 8.250 nan 0.000 0.438 204 S N -1.847 113.820 115.700 -0.056 0.000 2.502 204 S HA 0.212 4.682 4.470 0.000 0.000 0.215 204 S C 1.421 176.015 174.600 -0.011 0.000 1.009 204 S CA 0.246 58.423 58.200 -0.037 0.000 0.908 204 S CB 0.167 63.339 63.200 -0.046 0.000 0.801 204 S HN 0.474 nan 8.310 nan 0.000 0.505 205 G N 1.500 110.300 108.800 0.001 0.000 2.187 205 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 205 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 205 G C -0.001 174.930 174.900 0.051 0.000 1.000 205 G CA 1.003 46.122 45.100 0.031 0.000 0.718 205 G HN 0.530 nan 8.290 nan 0.000 0.519 206 M N -1.221 118.409 119.600 0.051 0.000 2.679 206 M HA 0.577 5.058 4.480 0.000 0.000 0.287 206 M C 0.398 176.773 176.300 0.125 0.000 1.202 206 M CA -0.667 54.678 55.300 0.075 0.000 0.911 206 M CB 1.698 34.324 32.600 0.043 0.000 1.556 206 M HN 0.132 nan 8.290 nan 0.000 0.511 207 c N 1.347 120.040 118.600 0.155 0.000 2.391 207 c HA 0.521 5.091 4.570 0.000 0.000 0.339 207 c C -0.202 174.024 174.090 0.226 0.000 1.205 207 c CA -0.890 55.567 56.329 0.214 0.000 1.937 207 c CB 1.081 43.727 42.510 0.226 0.000 2.341 207 c HN 0.671 nan 8.230 nan 0.000 0.516 208 L N 3.557 124.916 121.223 0.227 0.000 2.500 208 L HA 0.289 4.629 4.340 0.000 0.000 0.272 208 L C -0.203 176.899 176.870 0.387 0.000 1.149 208 L CA 1.176 56.103 54.840 0.144 0.000 0.897 208 L CB -0.152 41.763 42.059 -0.241 0.000 1.178 208 L HN 0.774 nan 8.230 nan 0.000 0.473 209 D N 3.399 124.008 120.400 0.349 0.000 2.671 209 D HA 0.539 5.179 4.640 0.000 0.000 0.232 209 D C -1.395 175.099 176.300 0.323 0.000 1.114 209 D CA -0.461 53.751 54.000 0.354 0.000 0.858 209 D CB 1.965 42.969 40.800 0.340 0.000 1.544 209 D HN 0.259 nan 8.370 nan 0.000 0.471 210 V N 2.404 122.456 119.914 0.230 0.000 2.532 210 V HA 0.331 4.451 4.120 0.000 0.000 0.295 210 V C 0.407 176.549 176.094 0.081 0.000 1.041 210 V CA -0.935 61.461 62.300 0.160 0.000 0.926 210 V CB 1.438 33.321 31.823 0.099 0.000 0.992 210 V HN 0.653 nan 8.190 nan 0.000 0.457 211 E N 2.787 123.022 120.200 0.060 0.000 2.452 211 E HA 0.355 4.705 4.350 0.000 0.000 0.261 211 E C 0.848 177.437 176.600 -0.019 0.000 0.987 211 E CA 1.020 57.413 56.400 -0.012 0.000 0.926 211 E CB 0.293 29.990 29.700 -0.006 0.000 0.934 211 E HN 1.130 nan 8.360 nan 0.000 0.452 212 G N 2.959 111.730 108.800 -0.049 0.000 2.562 212 G HA2 -0.322 3.638 3.960 0.000 0.000 0.250 212 G HA3 -0.322 3.638 3.960 0.000 0.000 0.250 212 G C 0.459 175.340 174.900 -0.032 0.000 1.269 212 G CA 0.328 45.404 45.100 -0.040 0.000 0.919 212 G HN 1.061 nan 8.290 nan 0.000 0.574 213 S N -0.784 114.896 115.700 -0.033 0.000 2.687 213 S HA 0.257 4.728 4.470 0.000 0.000 0.247 213 S C 1.199 175.770 174.600 -0.049 0.000 1.050 213 S CA 1.101 59.278 58.200 -0.038 0.000 1.063 213 S CB 0.670 63.849 63.200 -0.035 0.000 1.039 213 S HN 1.155 nan 8.310 nan 0.000 0.580 214 D N 1.609 121.982 120.400 -0.045 0.000 2.340 214 D HA 0.246 4.886 4.640 0.000 0.000 0.220 214 D C 1.488 177.749 176.300 -0.067 0.000 1.039 214 D CA 0.795 54.764 54.000 -0.052 0.000 0.866 214 D CB -0.568 40.206 40.800 -0.043 0.000 0.913 214 D HN 0.620 nan 8.370 nan 0.000 0.523 215 G N -0.757 108.001 108.800 -0.070 0.000 2.159 215 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 215 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 215 G C 0.104 174.977 174.900 -0.045 0.000 0.977 215 G CA 0.272 45.314 45.100 -0.097 0.000 0.652 215 G HN 0.427 nan 8.290 nan 0.000 0.531 216 S N 0.318 116.007 115.700 -0.018 0.000 2.530 216 S HA 0.825 5.295 4.470 0.000 0.000 0.322 216 S C 0.612 175.243 174.600 0.053 0.000 1.085 216 S CA 0.584 58.788 58.200 0.008 0.000 1.096 216 S CB 1.707 64.886 63.200 -0.034 0.000 0.988 216 S HN 2.033 nan 8.310 nan 0.000 0.466 217 G N 3.462 112.331 108.800 0.115 0.000 2.278 217 G HA2 -0.015 3.945 3.960 0.000 0.000 0.265 217 G HA3 -0.015 3.945 3.960 0.000 0.000 0.265 217 G C -1.042 173.948 174.900 0.150 0.000 1.329 217 G CA -1.059 44.121 45.100 0.135 0.000 1.017 217 G HN 0.626 nan 8.290 nan 0.000 0.472 218 N N -0.658 118.116 118.700 0.124 0.000 2.492 218 N HA 0.433 5.173 4.740 0.000 0.000 0.260 218 N C -0.028 175.569 175.510 0.144 0.000 1.215 218 N CA 0.143 53.267 53.050 0.123 0.000 0.923 218 N CB 1.276 39.825 38.487 0.103 0.000 1.092 218 N HN 0.603 nan 8.380 nan 0.000 0.448 219 V N 1.773 121.772 119.914 0.141 0.000 2.435 219 V HA 0.826 4.946 4.120 0.000 0.000 0.290 219 V C 0.883 177.063 176.094 0.143 0.000 1.030 219 V CA -0.233 62.158 62.300 0.152 0.000 0.881 219 V CB 0.914 32.792 31.823 0.091 0.000 0.983 219 V HN 0.859 nan 8.190 nan 0.000 0.445 220 G N 4.027 112.954 108.800 0.211 0.000 2.788 220 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 220 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 220 G C -1.657 173.300 174.900 0.094 0.000 1.392 220 G CA -0.676 44.525 45.100 0.168 0.000 0.810 220 G HN 0.359 nan 8.290 nan 0.000 0.508 221 I N 0.877 121.345 120.570 -0.170 0.000 2.330 221 I HA 0.521 4.691 4.170 0.000 0.000 0.289 221 I C -0.969 174.835 176.117 -0.521 0.000 1.001 221 I CA -0.976 60.228 61.300 -0.161 0.000 1.193 221 I CB 0.161 38.109 38.000 -0.087 0.000 1.345 221 I HN 0.400 nan 8.210 nan 0.000 0.461 222 Y N 3.452 123.804 120.300 0.088 0.000 2.638 222 Y HA 0.445 4.995 4.550 0.000 0.000 0.339 222 Y C 0.669 176.613 175.900 0.073 0.000 1.084 222 Y CA -1.121 57.020 58.100 0.070 0.000 1.068 222 Y CB 1.272 39.770 38.460 0.063 0.000 1.294 222 Y HN 0.392 nan 8.280 nan 0.000 0.480 223 R N 1.123 121.766 120.500 0.238 0.000 2.523 223 R HA 0.033 4.374 4.340 0.000 0.000 0.281 223 R C -1.052 175.332 176.300 0.139 0.000 0.969 223 R CA 0.033 56.220 56.100 0.146 0.000 1.093 223 R CB -0.065 30.308 30.300 0.120 0.000 0.917 223 R HN 0.735 nan 8.270 nan 0.000 0.408 224 c N 5.115 123.785 118.600 0.116 0.000 2.638 224 c HA 0.002 4.572 4.570 0.000 0.000 0.410 224 c C 1.063 175.204 174.090 0.086 0.000 1.404 224 c CA -0.194 56.202 56.329 0.111 0.000 1.651 224 c CB -0.689 41.879 42.510 0.097 0.000 2.495 224 c HN 0.860 nan 8.230 nan 0.000 0.606 225 D N -0.192 120.257 120.400 0.082 0.000 2.503 225 D HA 0.072 4.712 4.640 0.000 0.000 0.218 225 D C 0.335 176.662 176.300 0.046 0.000 1.183 225 D CA -0.083 53.950 54.000 0.054 0.000 0.827 225 D CB -0.219 40.608 40.800 0.044 0.000 1.034 225 D HN 0.572 nan 8.370 nan 0.000 0.510 226 D N -0.240 120.197 120.400 0.062 0.000 3.028 226 D HA -0.167 4.473 4.640 0.000 0.000 0.207 226 D C -0.078 176.249 176.300 0.044 0.000 1.100 226 D CA 0.511 54.548 54.000 0.063 0.000 0.995 226 D CB -1.451 39.388 40.800 0.065 0.000 1.108 226 D HN 0.395 nan 8.370 nan 0.000 0.421 227 L N -0.019 121.222 121.223 0.031 0.000 2.399 227 L HA 0.360 4.701 4.340 0.000 0.000 0.266 227 L C 2.157 179.018 176.870 -0.014 0.000 1.114 227 L CA -0.588 54.255 54.840 0.005 0.000 0.804 227 L CB 0.839 42.894 42.059 -0.006 0.000 1.146 227 L HN -0.189 nan 8.230 nan 0.000 0.451 228 R N 0.926 121.403 120.500 -0.038 0.000 2.152 228 R HA -0.154 4.186 4.340 0.000 0.000 0.232 228 R C 1.566 177.773 176.300 -0.156 0.000 1.117 228 R CA 1.559 57.614 56.100 -0.073 0.000 0.981 228 R CB -0.039 30.222 30.300 -0.065 0.000 0.870 228 R HN 0.846 nan 8.270 nan 0.000 0.451 229 D N -0.366 119.947 120.400 -0.146 0.000 2.371 229 D HA -0.167 4.473 4.640 0.000 0.000 0.221 229 D C 0.680 176.816 176.300 -0.274 0.000 0.986 229 D CA 0.795 54.658 54.000 -0.228 0.000 0.899 229 D CB 0.031 40.752 40.800 -0.133 0.000 0.902 229 D HN 0.399 nan 8.370 nan 0.000 0.530 230 Q N -0.461 119.254 119.800 -0.142 0.000 2.220 230 Q HA 0.269 4.610 4.340 0.000 0.000 0.205 230 Q C 0.163 176.148 176.000 -0.025 0.000 0.865 230 Q CA -0.119 55.690 55.803 0.010 0.000 0.960 230 Q CB 0.688 29.509 28.738 0.138 0.000 1.097 230 Q HN 0.324 nan 8.270 nan 0.000 0.493 231 M N 0.255 119.702 119.600 -0.255 0.000 2.336 231 M HA 0.379 4.859 4.480 0.000 0.000 0.342 231 M C -1.380 174.697 176.300 -0.371 0.000 1.128 231 M CA -0.320 54.917 55.300 -0.106 0.000 1.016 231 M CB 1.249 33.837 32.600 -0.019 0.000 1.665 231 M HN -0.017 nan 8.290 nan 0.000 0.445 232 W N 0.674 122.097 121.300 0.205 0.000 2.915 232 W HA 0.601 5.261 4.660 0.001 0.000 0.337 232 W C -0.359 176.334 176.519 0.290 0.000 1.102 232 W CA -0.580 56.877 57.345 0.187 0.000 1.224 232 W CB 1.683 31.213 29.460 0.118 0.000 1.416 232 W HN 0.602 nan 8.180 nan 0.000 0.503 233 S N 1.572 117.508 115.700 0.393 0.000 2.638 233 S HA 0.712 5.183 4.470 0.000 0.000 0.298 233 S C -0.432 174.270 174.600 0.169 0.000 1.111 233 S CA -1.056 57.326 58.200 0.303 0.000 1.027 233 S CB 2.053 65.341 63.200 0.148 0.000 1.064 233 S HN 0.616 nan 8.310 nan 0.000 0.525 234 R N 1.579 122.149 120.500 0.116 0.000 2.681 234 R HA 0.328 4.668 4.340 0.000 0.000 0.277 234 R C -2.715 173.559 176.300 -0.043 0.000 1.563 234 R CA -1.527 54.468 56.100 -0.174 0.000 1.673 234 R CB 0.494 30.658 30.300 -0.227 0.000 1.258 234 R HN 0.590 nan 8.270 nan 0.000 0.650 235 P HA 0.050 nan 4.420 nan 0.000 0.276 235 P C -0.090 177.271 177.300 0.101 0.000 1.230 235 P CA -0.115 63.036 63.100 0.085 0.000 0.776 235 P CB 1.142 32.924 31.700 0.136 0.000 0.888 236 N N 3.272 122.027 118.700 0.091 0.000 2.091 236 N HA -0.244 4.496 4.740 0.000 0.000 0.193 236 N C 1.728 177.283 175.510 0.076 0.000 1.021 236 N CA 2.094 55.188 53.050 0.073 0.000 0.862 236 N CB -0.618 37.909 38.487 0.066 0.000 1.018 236 N HN 0.484 nan 8.380 nan 0.000 0.429 237 A N -1.114 121.766 122.820 0.101 0.000 2.024 237 A HA -0.136 4.184 4.320 0.000 0.000 0.220 237 A C 1.192 178.745 177.584 -0.051 0.000 1.164 237 A CA 1.200 53.252 52.037 0.026 0.000 0.643 237 A CB -0.790 18.223 19.000 0.022 0.000 0.806 237 A HN 0.541 nan 8.150 nan 0.000 0.451 238 Y N -1.337 118.956 120.300 -0.012 0.000 2.493 238 Y HA 0.217 4.767 4.550 0.000 0.000 0.275 238 Y C 0.770 176.654 175.900 -0.026 0.000 1.183 238 Y CA -1.127 56.964 58.100 -0.015 0.000 1.258 238 Y CB -0.420 38.032 38.460 -0.013 0.000 1.108 238 Y HN 0.210 nan 8.280 nan 0.000 0.521 239 c N 0.821 119.467 118.600 0.076 0.000 2.398 239 c HA 0.385 4.955 4.570 0.000 0.000 0.364 239 c C 0.570 174.683 174.090 0.037 0.000 1.219 239 c CA -0.810 55.545 56.329 0.044 0.000 2.312 239 c CB 0.645 43.169 42.510 0.023 0.000 2.428 239 c HN 0.413 nan 8.230 nan 0.000 0.564 240 N N 0.190 118.927 118.700 0.061 0.000 2.746 240 N HA 0.457 5.197 4.740 0.000 0.000 0.250 240 N C 0.473 176.050 175.510 0.110 0.000 1.146 240 N CA 1.027 54.113 53.050 0.060 0.000 0.828 240 N CB 0.349 38.857 38.487 0.035 0.000 1.158 240 N HN 1.083 nan 8.380 nan 0.000 0.519 241 G N 2.949 111.795 108.800 0.076 0.000 2.602 241 G HA2 -0.341 3.619 3.960 0.000 0.000 0.310 241 G HA3 -0.341 3.619 3.960 0.000 0.000 0.310 241 G C 0.322 175.259 174.900 0.061 0.000 1.183 241 G CA 0.546 45.693 45.100 0.078 0.000 0.979 241 G HN 0.530 nan 8.290 nan 0.000 0.545 242 D N 0.425 120.848 120.400 0.038 0.000 2.339 242 D HA 0.202 4.842 4.640 0.000 0.000 0.217 242 D C 0.158 176.330 176.300 -0.213 0.000 1.050 242 D CA 0.309 54.264 54.000 -0.074 0.000 0.856 242 D CB 0.137 40.866 40.800 -0.119 0.000 0.922 242 D HN 0.346 nan 8.370 nan 0.000 0.518 243 Y N 0.476 120.763 120.300 -0.023 0.000 2.383 243 Y HA 0.250 4.800 4.550 0.000 0.000 0.344 243 Y C 0.481 176.344 175.900 -0.061 0.000 0.986 243 Y CA -0.555 57.516 58.100 -0.048 0.000 1.175 243 Y CB 0.930 39.352 38.460 -0.064 0.000 1.152 243 Y HN -0.157 nan 8.280 nan 0.000 0.511 244 c N 1.364 119.975 118.600 0.019 0.000 2.802 244 c HA 0.595 5.165 4.570 0.000 0.000 0.307 244 c C -0.041 174.009 174.090 -0.067 0.000 1.222 244 c CA -1.062 55.215 56.329 -0.086 0.000 1.580 244 c CB 1.722 44.059 42.510 -0.289 0.000 2.119 244 c HN 0.818 nan 8.230 nan 0.000 0.479 245 S N 0.551 116.219 115.700 -0.052 0.000 2.601 245 S HA 0.627 5.097 4.470 0.000 0.000 0.271 245 S C -0.981 173.449 174.600 -0.283 0.000 1.305 245 S CA -0.163 58.045 58.200 0.013 0.000 1.022 245 S CB 0.250 63.501 63.200 0.086 0.000 0.940 245 S HN 0.489 nan 8.310 nan 0.000 0.525 246 F N 1.720 121.660 119.950 -0.017 0.000 2.403 246 F HA 0.454 4.981 4.527 0.000 0.000 0.355 246 F C -0.619 175.269 175.800 0.145 0.000 1.119 246 F CA -0.754 57.232 58.000 -0.023 0.000 1.007 246 F CB 0.823 39.652 39.000 -0.285 0.000 1.194 246 F HN 0.208 nan 8.300 nan 0.000 0.443 247 L N 3.897 125.254 121.223 0.224 0.000 2.295 247 L HA 0.311 4.651 4.340 0.000 0.000 0.285 247 L C 0.321 177.295 176.870 0.173 0.000 1.035 247 L CA -0.401 54.519 54.840 0.133 0.000 0.806 247 L CB 0.886 42.878 42.059 -0.113 0.000 1.214 247 L HN 0.517 nan 8.230 nan 0.000 0.426 248 N N 2.613 121.313 118.700 0.000 0.000 2.497 248 N HA 0.028 4.768 4.740 0.000 0.000 0.268 248 N C 0.622 175.966 175.510 -0.275 0.000 1.171 248 N CA 0.046 52.828 53.050 -0.447 0.000 0.948 248 N CB 0.961 39.124 38.487 -0.539 0.000 1.069 248 N HN 0.573 nan 8.380 nan 0.000 0.460 249 K N 2.207 122.430 120.400 -0.294 0.000 2.288 249 K HA -0.146 4.174 4.320 0.000 0.000 0.201 249 K C 1.099 177.616 176.600 -0.138 0.000 1.048 249 K CA 0.833 57.030 56.287 -0.150 0.000 0.956 249 K CB 0.255 32.695 32.500 -0.101 0.000 0.746 249 K HN 0.556 nan 8.250 nan 0.000 0.461 250 E N 0.983 121.071 120.200 -0.186 0.000 2.051 250 E HA -0.099 4.251 4.350 0.000 0.000 0.189 250 E C 1.723 178.257 176.600 -0.111 0.000 0.979 250 E CA 1.752 58.072 56.400 -0.134 0.000 0.803 250 E CB 0.105 29.720 29.700 -0.142 0.000 0.761 250 E HN 0.172 nan 8.360 nan 0.000 0.451 251 S N -0.831 114.792 115.700 -0.128 0.000 2.511 251 S HA 0.113 4.583 4.470 0.000 0.000 0.214 251 S C 0.501 175.053 174.600 -0.081 0.000 0.997 251 S CA 0.219 58.361 58.200 -0.096 0.000 0.908 251 S CB -0.081 63.064 63.200 -0.092 0.000 0.803 251 S HN 0.308 nan 8.310 nan 0.000 0.504 252 N N 1.062 119.710 118.700 -0.086 0.000 2.708 252 N HA -0.142 4.598 4.740 0.000 0.000 0.251 252 N C -0.711 174.766 175.510 -0.054 0.000 1.123 252 N CA 1.082 54.091 53.050 -0.068 0.000 0.739 252 N CB -1.345 37.112 38.487 -0.050 0.000 1.113 252 N HN 0.638 nan 8.380 nan 0.000 0.561 253 K N 0.114 120.492 120.400 -0.037 0.000 2.118 253 K HA 0.416 4.736 4.320 0.000 0.000 0.264 253 K C 0.182 176.837 176.600 0.092 0.000 1.000 253 K CA -0.421 55.875 56.287 0.014 0.000 0.929 253 K CB 1.314 33.821 32.500 0.013 0.000 1.021 253 K HN 0.045 nan 8.250 nan 0.000 0.463 254 c N 2.431 121.112 118.600 0.135 0.000 2.463 254 c HA 0.170 4.740 4.570 0.000 0.000 0.380 254 c C 0.237 174.492 174.090 0.275 0.000 1.264 254 c CA -0.802 55.642 56.329 0.192 0.000 2.161 254 c CB -0.289 42.323 42.510 0.171 0.000 2.515 254 c HN 0.657 nan 8.230 nan 0.000 0.565 255 L N 3.928 125.332 121.223 0.300 0.000 2.601 255 L HA 0.171 4.511 4.340 0.000 0.000 0.277 255 L C -0.115 176.901 176.870 0.244 0.000 1.219 255 L CA 1.261 56.210 54.840 0.182 0.000 0.915 255 L CB -0.146 41.846 42.059 -0.112 0.000 1.160 255 L HN 0.789 nan 8.230 nan 0.000 0.494 256 D N 3.247 123.771 120.400 0.206 0.000 2.857 256 D HA 0.523 5.163 4.640 0.000 0.000 0.227 256 D C -1.486 174.887 176.300 0.123 0.000 1.192 256 D CA -0.461 53.651 54.000 0.185 0.000 0.857 256 D CB 1.875 42.801 40.800 0.210 0.000 1.645 256 D HN 0.281 nan 8.370 nan 0.000 0.482 257 V N 2.577 122.534 119.914 0.071 0.000 2.472 257 V HA 0.410 4.531 4.120 0.000 0.000 0.290 257 V C 0.265 176.320 176.094 -0.064 0.000 1.037 257 V CA -0.921 61.390 62.300 0.019 0.000 0.908 257 V CB 1.350 33.181 31.823 0.013 0.000 0.985 257 V HN 0.772 nan 8.190 nan 0.000 0.454 258 S N 3.596 119.244 115.700 -0.087 0.000 2.558 258 S HA 0.432 4.903 4.470 0.000 0.000 0.291 258 S C 0.908 175.419 174.600 -0.148 0.000 1.306 258 S CA 0.212 58.315 58.200 -0.163 0.000 1.056 258 S CB 0.232 63.351 63.200 -0.134 0.000 0.836 258 S HN 2.095 nan 8.310 nan 0.000 0.504 259 G N 2.882 111.564 108.800 -0.197 0.000 2.528 259 G HA2 -0.257 3.703 3.960 0.000 0.000 0.262 259 G HA3 -0.257 3.703 3.960 0.000 0.000 0.262 259 G C -0.096 174.733 174.900 -0.118 0.000 1.200 259 G CA 0.510 45.523 45.100 -0.145 0.000 0.951 259 G HN 1.306 nan 8.290 nan 0.000 0.566 260 D N -1.739 118.608 120.400 -0.088 0.000 2.525 260 D HA 0.184 4.824 4.640 0.000 0.000 0.231 260 D C 1.616 177.869 176.300 -0.078 0.000 1.216 260 D CA 0.436 54.389 54.000 -0.078 0.000 0.813 260 D CB -0.009 40.753 40.800 -0.064 0.000 1.108 260 D HN 0.315 nan 8.370 nan 0.000 0.524 261 Q N 0.657 120.413 119.800 -0.073 0.000 2.424 261 Q HA 0.219 4.560 4.340 0.000 0.000 0.204 261 Q C 1.413 177.368 176.000 -0.076 0.000 0.933 261 Q CA 1.052 56.813 55.803 -0.070 0.000 0.929 261 Q CB 0.247 28.951 28.738 -0.057 0.000 1.037 261 Q HN 0.534 nan 8.270 nan 0.000 0.511 262 G N 1.207 109.960 108.800 -0.079 0.000 2.147 262 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 262 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 262 G C 0.777 175.649 174.900 -0.046 0.000 1.005 262 G CA 1.048 46.098 45.100 -0.084 0.000 0.713 262 G HN 0.454 nan 8.290 nan 0.000 0.515 263 T N -3.488 111.046 114.554 -0.034 0.000 2.975 263 T HA 0.553 4.903 4.350 0.000 0.000 0.257 263 T C 1.556 176.259 174.700 0.005 0.000 1.003 263 T CA 1.130 63.221 62.100 -0.016 0.000 0.932 263 T CB 0.966 69.817 68.868 -0.028 0.000 1.087 263 T HN 1.219 nan 8.240 nan 0.000 0.512 264 G N 0.809 109.608 108.800 -0.001 0.000 2.849 264 G HA2 0.466 4.427 3.960 0.000 0.000 0.174 264 G HA3 0.466 4.427 3.960 0.000 0.000 0.174 264 G C -0.977 173.936 174.900 0.022 0.000 1.370 264 G CA -0.417 44.687 45.100 0.007 0.000 1.040 264 G HN 0.248 nan 8.290 nan 0.000 0.582 265 D N -0.927 119.480 120.400 0.012 0.000 2.362 265 D HA 0.377 5.017 4.640 0.000 0.000 0.242 265 D C -0.206 176.107 176.300 0.022 0.000 1.132 265 D CA -0.041 53.972 54.000 0.022 0.000 0.907 265 D CB 1.507 42.317 40.800 0.016 0.000 1.195 265 D HN -0.019 nan 8.370 nan 0.000 0.429 266 V N 1.882 121.814 119.914 0.031 0.000 2.513 266 V HA 0.831 4.951 4.120 0.000 0.000 0.299 266 V C 0.945 177.070 176.094 0.052 0.000 1.035 266 V CA -0.203 62.117 62.300 0.032 0.000 0.889 266 V CB 1.312 33.127 31.823 -0.012 0.000 0.988 266 V HN 0.718 nan 8.190 nan 0.000 0.440 267 G N 2.599 111.450 108.800 0.085 0.000 2.846 267 G HA2 0.717 4.677 3.960 0.000 0.000 0.299 267 G HA3 0.717 4.677 3.960 0.000 0.000 0.299 267 G C -0.599 174.423 174.900 0.204 0.000 1.242 267 G CA 0.117 45.303 45.100 0.143 0.000 0.800 267 G HN 0.756 nan 8.290 nan 0.000 0.538 268 T N -2.567 112.143 114.554 0.260 0.000 2.885 268 T HA 0.718 5.068 4.350 0.000 0.000 0.285 268 T C -1.119 173.816 174.700 0.392 0.000 1.019 268 T CA -0.655 61.622 62.100 0.295 0.000 1.010 268 T CB 2.395 71.409 68.868 0.242 0.000 1.022 268 T HN 0.744 nan 8.240 nan 0.000 0.466 269 W N 1.497 122.846 121.300 0.081 0.000 3.146 269 W HA 0.325 4.985 4.660 0.001 0.000 0.319 269 W C -1.087 175.466 176.519 0.057 0.000 1.258 269 W CA -0.850 56.530 57.345 0.059 0.000 1.189 269 W CB 1.948 31.442 29.460 0.056 0.000 1.412 269 W HN 0.876 nan 8.180 nan 0.000 0.567 270 Q N 2.402 122.046 119.800 -0.260 0.000 2.549 270 Q HA 0.005 4.345 4.340 0.000 0.000 0.347 270 Q C -0.228 175.873 176.000 0.169 0.000 1.081 270 Q CA 1.016 56.770 55.803 -0.082 0.000 1.093 270 Q CB 0.082 28.703 28.738 -0.195 0.000 1.067 270 Q HN 0.352 nan 8.270 nan 0.000 0.398 271 c N 4.951 123.633 118.600 0.137 0.000 2.642 271 c HA 0.133 4.703 4.570 0.000 0.000 0.420 271 c C 0.846 175.049 174.090 0.188 0.000 1.349 271 c CA 0.337 56.780 56.329 0.189 0.000 1.821 271 c CB -0.553 42.091 42.510 0.224 0.000 2.637 271 c HN 1.023 nan 8.230 nan 0.000 0.605 272 D N -0.866 119.642 120.400 0.179 0.000 2.538 272 D HA 0.212 4.852 4.640 0.000 0.000 0.241 272 D C 1.144 177.497 176.300 0.089 0.000 1.297 272 D CA 0.455 54.534 54.000 0.131 0.000 0.804 272 D CB -0.563 40.320 40.800 0.138 0.000 1.122 272 D HN 0.923 nan 8.370 nan 0.000 0.519 273 G N 0.658 109.519 108.800 0.102 0.000 2.189 273 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 273 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 273 G C 0.082 174.992 174.900 0.016 0.000 0.975 273 G CA 0.592 45.722 45.100 0.051 0.000 0.644 273 G HN 0.429 nan 8.290 nan 0.000 0.537 274 L N 0.616 121.849 121.223 0.016 0.000 2.418 274 L HA 0.289 4.629 4.340 0.000 0.000 0.265 274 L C -0.264 176.570 176.870 -0.060 0.000 1.143 274 L CA -1.784 53.041 54.840 -0.024 0.000 0.809 274 L CB 0.788 42.833 42.059 -0.022 0.000 1.124 274 L HN -0.113 nan 8.230 nan 0.000 0.456 275 P HA -0.180 nan 4.420 nan 0.000 0.221 275 P C 0.697 177.863 177.300 -0.223 0.000 1.145 275 P CA 1.131 64.132 63.100 -0.166 0.000 0.795 275 P CB -0.060 31.527 31.700 -0.189 0.000 0.775 276 D N -0.172 120.116 120.400 -0.187 0.000 2.371 276 D HA -0.162 4.478 4.640 0.000 0.000 0.221 276 D C 1.242 177.384 176.300 -0.264 0.000 0.986 276 D CA 0.682 54.540 54.000 -0.235 0.000 0.899 276 D CB -0.545 40.166 40.800 -0.148 0.000 0.902 276 D HN 0.278 nan 8.370 nan 0.000 0.530 277 Q N -0.222 119.487 119.800 -0.152 0.000 2.220 277 Q HA 0.220 4.560 4.340 0.000 0.000 0.205 277 Q C 0.015 175.998 176.000 -0.029 0.000 0.865 277 Q CA -0.084 55.706 55.803 -0.022 0.000 0.960 277 Q CB 0.766 29.560 28.738 0.094 0.000 1.097 277 Q HN 0.157 nan 8.270 nan 0.000 0.493 278 R N 0.021 120.365 120.500 -0.260 0.000 2.686 278 R HA 0.580 4.921 4.340 0.000 0.000 0.286 278 R C -1.262 174.844 176.300 -0.323 0.000 0.969 278 R CA -0.487 55.549 56.100 -0.107 0.000 0.898 278 R CB 1.478 31.773 30.300 -0.009 0.000 1.183 278 R HN -0.092 nan 8.270 nan 0.000 0.456 279 F N 0.658 120.661 119.950 0.088 0.000 2.578 279 F HA 0.414 4.941 4.527 0.000 0.000 0.311 279 F C -0.079 175.626 175.800 -0.158 0.000 1.094 279 F CA -0.909 57.093 58.000 0.003 0.000 0.923 279 F CB 2.023 40.913 39.000 -0.184 0.000 1.230 279 F HN 0.200 nan 8.300 nan 0.000 0.450 280 K N 1.969 122.290 120.400 -0.131 0.000 2.221 280 K HA 0.425 4.745 4.320 0.000 0.000 0.258 280 K C -1.554 174.902 176.600 -0.239 0.000 0.944 280 K CA -0.569 55.466 56.287 -0.419 0.000 0.823 280 K CB 1.093 33.009 32.500 -0.974 0.000 1.113 280 K HN 0.681 nan 8.250 nan 0.000 0.431 281 W N 3.367 124.625 121.300 -0.071 0.000 2.303 281 W HA 0.238 4.899 4.660 0.000 0.000 0.318 281 W C -0.461 176.115 176.519 0.095 0.000 1.362 281 W CA -0.724 56.630 57.345 0.015 0.000 1.234 281 W CB 0.987 30.478 29.460 0.050 0.000 1.248 281 W HN 0.079 nan 8.180 nan 0.000 0.546 282 V N 6.632 126.743 119.914 0.328 0.000 2.378 282 V HA 0.590 4.710 4.120 0.000 0.000 0.288 282 V C -0.358 175.933 176.094 0.327 0.000 1.016 282 V CA -0.826 61.593 62.300 0.198 0.000 0.840 282 V CB 0.114 32.010 31.823 0.121 0.000 0.994 282 V HN 0.386 nan 8.190 nan 0.000 0.431 283 F N 1.461 121.510 119.950 0.165 0.000 2.741 283 F HA 0.671 5.198 4.527 0.000 0.000 0.311 283 F C -1.186 174.805 175.800 0.319 0.000 1.149 283 F CA -1.194 57.007 58.000 0.336 0.000 0.930 283 F CB 1.227 40.428 39.000 0.334 0.000 1.312 283 F HN 0.273 nan 8.300 nan 0.000 0.450 284 D N 1.324 122.035 120.400 0.518 0.000 2.210 284 D HA 0.185 4.825 4.640 0.000 0.000 0.249 284 D C -1.063 175.563 176.300 0.544 0.000 1.062 284 D CA 0.127 54.340 54.000 0.354 0.000 0.891 284 D CB 1.473 42.511 40.800 0.396 0.000 1.186 284 D HN 0.537 nan 8.370 nan 0.000 0.432 285 D N 1.448 122.001 120.400 0.256 0.000 2.383 285 D HA 0.112 4.753 4.640 0.000 0.000 0.252 285 D C -0.949 175.490 176.300 0.232 0.000 1.166 285 D CA 0.050 54.238 54.000 0.314 0.000 0.879 285 D CB 0.322 41.197 40.800 0.126 0.000 1.164 285 D HN 0.169 nan 8.370 nan 0.000 0.462 286 W N 1.992 123.406 121.300 0.190 0.000 2.761 286 W HA 0.329 4.989 4.660 0.000 0.000 0.340 286 W C 0.460 177.024 176.519 0.074 0.000 1.072 286 W CA -0.833 56.571 57.345 0.097 0.000 1.215 286 W CB 0.876 30.359 29.460 0.038 0.000 1.420 286 W HN 0.229 nan 8.180 nan 0.000 0.519 287 E N 0.822 121.169 120.200 0.244 0.000 2.404 287 E HA 0.154 4.505 4.350 0.000 0.000 0.261 287 E C -0.384 176.301 176.600 0.142 0.000 1.074 287 E CA -0.424 56.067 56.400 0.152 0.000 0.917 287 E CB 0.884 30.645 29.700 0.101 0.000 0.965 287 E HN 0.099 nan 8.360 nan 0.000 0.433 288 V N 4.727 124.697 119.914 0.094 0.000 2.539 288 V HA -0.045 4.076 4.120 0.000 0.000 0.300 288 V C -1.969 174.153 176.094 0.048 0.000 1.019 288 V CA -0.665 61.670 62.300 0.058 0.000 1.160 288 V CB -0.290 31.557 31.823 0.040 0.000 0.901 288 V HN 0.578 nan 8.190 nan 0.000 0.481 289 P HA 0.268 nan 4.420 nan 0.000 0.274 289 P C -0.281 177.033 177.300 0.024 0.000 1.231 289 P CA -0.155 62.955 63.100 0.016 0.000 0.790 289 P CB 0.495 32.176 31.700 -0.033 0.000 0.951 290 T N -1.202 113.369 114.554 0.028 0.000 2.829 290 T HA 0.769 5.119 4.350 0.000 0.000 0.280 290 T C -0.524 174.188 174.700 0.020 0.000 0.999 290 T CA -0.953 61.164 62.100 0.028 0.000 0.983 290 T CB 1.410 70.289 68.868 0.019 0.000 0.968 290 T HN 0.352 nan 8.240 nan 0.000 0.446 291 A N 2.882 125.730 122.820 0.047 0.000 2.292 291 A HA 0.844 5.164 4.320 0.000 0.000 0.319 291 A C 0.525 178.131 177.584 0.036 0.000 1.206 291 A CA -0.668 51.369 52.037 0.000 0.000 0.835 291 A CB 0.571 19.583 19.000 0.020 0.000 1.164 291 A HN 1.306 nan 8.150 nan 0.000 0.505 292 T N -1.513 112.960 114.554 -0.136 0.000 2.812 292 T HA 0.702 5.052 4.350 0.000 0.000 0.294 292 T C -1.116 173.389 174.700 -0.324 0.000 1.159 292 T CA -0.671 61.373 62.100 -0.094 0.000 1.008 292 T CB 0.896 69.768 68.868 0.007 0.000 1.289 292 T HN 0.604 nan 8.240 nan 0.000 0.514 293 W N 1.063 122.456 121.300 0.155 0.000 2.532 293 W HA 0.591 5.252 4.660 0.000 0.000 0.321 293 W C -0.302 176.414 176.519 0.328 0.000 1.037 293 W CA -0.633 56.830 57.345 0.195 0.000 1.220 293 W CB 1.485 31.004 29.460 0.098 0.000 1.361 293 W HN 0.491 nan 8.180 nan 0.000 0.468 294 N N 3.794 122.815 118.700 0.535 0.000 2.421 294 N HA 0.253 4.994 4.740 0.000 0.000 0.285 294 N C -0.204 175.528 175.510 0.370 0.000 1.027 294 N CA -0.655 52.636 53.050 0.401 0.000 0.918 294 N CB 1.430 40.037 38.487 0.200 0.000 1.152 294 N HN 0.367 nan 8.380 nan 0.000 0.485 295 M N 3.139 122.817 119.600 0.130 0.000 2.252 295 M HA 0.009 4.489 4.480 0.000 0.000 0.348 295 M C 0.125 176.309 176.300 -0.194 0.000 1.334 295 M CA 0.298 55.347 55.300 -0.418 0.000 1.071 295 M CB 0.605 32.880 32.600 -0.541 0.000 1.763 295 M HN 0.318 nan 8.290 nan 0.000 0.452 296 V N 4.231 124.008 119.914 -0.228 0.000 2.922 296 V HA 0.398 4.518 4.120 0.000 0.000 0.242 296 V C 1.030 177.049 176.094 -0.126 0.000 1.094 296 V CA 0.873 63.107 62.300 -0.110 0.000 1.106 296 V CB 0.124 31.913 31.823 -0.057 0.000 0.799 296 V HN 0.986 nan 8.190 nan 0.000 0.474 297 G N -1.581 107.105 108.800 -0.190 0.000 2.579 297 G HA2 0.502 4.462 3.960 0.000 0.000 0.292 297 G HA3 0.502 4.462 3.960 0.000 0.000 0.292 297 G C -1.726 173.080 174.900 -0.155 0.000 1.484 297 G CA -0.203 44.812 45.100 -0.142 0.000 0.813 297 G HN 0.092 nan 8.290 nan 0.000 0.515 298 c N -0.085 118.463 118.600 -0.087 0.000 3.080 298 c HA 0.921 5.491 4.570 0.000 0.000 0.307 298 c C -1.243 172.864 174.090 0.029 0.000 1.311 298 c CA -0.654 55.662 56.329 -0.022 0.000 1.533 298 c CB 2.359 44.850 42.510 -0.033 0.000 1.970 298 c HN 0.816 nan 8.230 nan 0.000 0.467 299 D N -0.064 120.393 120.400 0.096 0.000 2.890 299 D HA 0.264 4.904 4.640 0.000 0.000 0.233 299 D C 0.141 176.497 176.300 0.094 0.000 1.306 299 D CA -0.261 53.794 54.000 0.091 0.000 0.929 299 D CB 1.540 42.410 40.800 0.117 0.000 1.512 299 D HN 0.594 nan 8.370 nan 0.000 0.568 300 Q N 1.510 121.343 119.800 0.054 0.000 2.291 300 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 300 Q C 0.190 176.212 176.000 0.036 0.000 0.970 300 Q CA 0.762 56.589 55.803 0.039 0.000 0.876 300 Q CB 0.112 28.866 28.738 0.026 0.000 0.935 300 Q HN 0.244 nan 8.270 nan 0.000 0.455 301 N N -0.528 118.200 118.700 0.047 0.000 2.827 301 N HA 0.356 5.096 4.740 0.000 0.000 0.240 301 N C -1.102 174.440 175.510 0.054 0.000 1.352 301 N CA 0.545 53.620 53.050 0.041 0.000 0.760 301 N CB 0.717 39.219 38.487 0.025 0.000 1.426 301 N HN 0.176 nan 8.380 nan 0.000 0.561 302 G N 1.297 110.150 108.800 0.088 0.000 2.346 302 G HA2 0.066 4.026 3.960 0.000 0.000 0.294 302 G HA3 0.066 4.026 3.960 0.000 0.000 0.294 302 G C -1.559 173.460 174.900 0.197 0.000 1.294 302 G CA -0.942 44.217 45.100 0.098 0.000 0.962 302 G HN 0.368 nan 8.290 nan 0.000 0.508 303 K N -1.245 119.211 120.400 0.094 0.000 2.148 303 K HA 0.745 5.066 4.320 0.000 0.000 0.239 303 K C -0.546 175.974 176.600 -0.134 0.000 1.018 303 K CA -0.726 55.538 56.287 -0.038 0.000 0.923 303 K CB 1.815 34.214 32.500 -0.168 0.000 1.117 303 K HN 0.352 nan 8.250 nan 0.000 0.477 304 V N 1.103 120.794 119.914 -0.372 0.000 2.487 304 V HA 0.302 4.422 4.120 0.000 0.000 0.298 304 V C -0.920 175.005 176.094 -0.282 0.000 1.028 304 V CA -0.717 61.428 62.300 -0.259 0.000 0.860 304 V CB 1.756 33.431 31.823 -0.246 0.000 0.991 304 V HN 0.694 nan 8.190 nan 0.000 0.427 305 S N 4.606 120.201 115.700 -0.176 0.000 2.532 305 S HA 0.774 5.244 4.470 0.000 0.000 0.299 305 S C -1.055 173.497 174.600 -0.081 0.000 1.105 305 S CA -0.812 57.298 58.200 -0.149 0.000 1.018 305 S CB 1.775 64.901 63.200 -0.123 0.000 1.021 305 S HN 0.698 nan 8.310 nan 0.000 0.483 306 Q N 1.293 121.068 119.800 -0.042 0.000 2.462 306 Q HA 0.345 4.685 4.340 0.000 0.000 0.285 306 Q C -1.109 174.906 176.000 0.024 0.000 1.035 306 Q CA -0.779 55.019 55.803 -0.010 0.000 0.799 306 Q CB 1.552 30.285 28.738 -0.008 0.000 1.452 306 Q HN 0.611 nan 8.270 nan 0.000 0.404 307 Q N 1.200 121.012 119.800 0.019 0.000 2.332 307 Q HA 0.326 4.666 4.340 0.000 0.000 0.263 307 Q C -0.518 175.503 176.000 0.034 0.000 0.979 307 Q CA 0.259 56.080 55.803 0.029 0.000 0.885 307 Q CB 0.712 29.461 28.738 0.018 0.000 1.218 307 Q HN 0.359 nan 8.270 nan 0.000 0.405 308 I N 2.177 122.770 120.570 0.039 0.000 2.439 308 I HA 0.272 4.442 4.170 0.000 0.000 0.285 308 I C -0.406 175.720 176.117 0.015 0.000 1.021 308 I CA -0.237 61.077 61.300 0.024 0.000 1.091 308 I CB 1.660 39.668 38.000 0.014 0.000 1.242 308 I HN 0.421 nan 8.210 nan 0.000 0.439 309 S N 4.559 120.267 115.700 0.014 0.000 2.607 309 S HA 0.410 4.880 4.470 0.000 0.000 0.303 309 S C -0.185 174.428 174.600 0.022 0.000 1.086 309 S CA -0.756 57.456 58.200 0.020 0.000 0.995 309 S CB 2.137 65.354 63.200 0.028 0.000 1.084 309 S HN 0.636 nan 8.310 nan 0.000 0.507 310 N N 1.694 120.420 118.700 0.042 0.000 2.406 310 N HA 0.390 5.131 4.740 0.000 0.000 0.251 310 N C -0.611 174.969 175.510 0.116 0.000 1.069 310 N CA -0.113 52.989 53.050 0.086 0.000 0.947 310 N CB 0.451 39.008 38.487 0.117 0.000 1.111 310 N HN 0.664 nan 8.380 nan 0.000 0.497 311 T N 0.957 115.599 114.554 0.148 0.000 2.906 311 T HA 0.664 5.014 4.350 0.000 0.000 0.295 311 T C -0.272 174.586 174.700 0.263 0.000 1.061 311 T CA -0.829 61.366 62.100 0.158 0.000 1.000 311 T CB 0.912 69.844 68.868 0.107 0.000 1.103 311 T HN 0.267 nan 8.240 nan 0.000 0.486 312 I N 1.766 122.471 120.570 0.225 0.000 2.686 312 I HA 0.578 4.749 4.170 0.000 0.000 0.295 312 I C -0.288 175.960 176.117 0.218 0.000 1.114 312 I CA -0.986 60.477 61.300 0.273 0.000 1.038 312 I CB 2.633 40.770 38.000 0.228 0.000 1.238 312 I HN 0.941 nan 8.210 nan 0.000 0.420 313 S N 4.653 120.500 115.700 0.246 0.000 2.526 313 S HA 0.859 5.329 4.470 0.000 0.000 0.293 313 S C -1.029 173.789 174.600 0.364 0.000 1.092 313 S CA -0.538 57.806 58.200 0.241 0.000 0.980 313 S CB 2.415 65.727 63.200 0.186 0.000 1.048 313 S HN 0.518 nan 8.310 nan 0.000 0.483 314 F N 1.069 121.092 119.950 0.122 0.000 2.773 314 F HA 0.527 5.055 4.527 0.000 0.000 0.314 314 F C 0.866 176.722 175.800 0.093 0.000 1.160 314 F CA -0.529 57.549 58.000 0.130 0.000 0.920 314 F CB 1.235 40.336 39.000 0.168 0.000 1.323 314 F HN 0.686 nan 8.300 nan 0.000 0.457 315 S N 0.226 115.514 115.700 -0.687 0.000 2.522 315 S HA 0.258 4.728 4.470 0.000 0.000 0.227 315 S C 0.289 174.664 174.600 -0.375 0.000 0.986 315 S CA 0.720 58.617 58.200 -0.505 0.000 0.929 315 S CB -0.664 62.182 63.200 -0.590 0.000 0.769 315 S HN 1.031 nan 8.310 nan 0.000 0.529 316 S N -0.415 115.064 115.700 -0.367 0.000 2.752 316 S HA 0.520 4.990 4.470 0.000 0.000 0.284 316 S C -0.631 174.083 174.600 0.189 0.000 1.189 316 S CA -0.843 57.327 58.200 -0.050 0.000 0.835 316 S CB 0.590 63.762 63.200 -0.046 0.000 1.192 316 S HN 0.069 nan 8.310 nan 0.000 0.506 317 T N 1.694 116.343 114.554 0.159 0.000 2.928 317 T HA 0.271 4.621 4.350 0.000 0.000 0.305 317 T C 0.070 174.906 174.700 0.228 0.000 1.035 317 T CA -0.111 62.086 62.100 0.162 0.000 1.145 317 T CB 0.213 69.135 68.868 0.091 0.000 0.963 317 T HN 0.572 nan 8.240 nan 0.000 0.545 318 V N 5.916 125.933 119.914 0.171 0.000 2.287 318 V HA 0.133 4.254 4.120 0.000 0.000 0.246 318 V C 1.355 177.458 176.094 0.017 0.000 1.165 318 V CA -0.575 61.787 62.300 0.103 0.000 1.088 318 V CB -1.045 30.805 31.823 0.046 0.000 1.242 318 V HN 1.119 nan 8.190 nan 0.000 0.497 319 T N 1.572 116.149 114.554 0.038 0.000 2.754 319 T HA 0.435 4.785 4.350 0.000 0.000 0.286 319 T C 1.576 176.238 174.700 -0.063 0.000 0.997 319 T CA 0.068 62.164 62.100 -0.006 0.000 0.982 319 T CB 1.365 70.249 68.868 0.027 0.000 1.027 319 T HN 0.502 nan 8.240 nan 0.000 0.529 320 A N 0.474 123.243 122.820 -0.085 0.000 1.972 320 A HA 0.145 4.465 4.320 0.000 0.000 0.219 320 A C 2.455 179.938 177.584 -0.168 0.000 1.169 320 A CA 1.776 53.733 52.037 -0.134 0.000 0.635 320 A CB -1.723 17.204 19.000 -0.122 0.000 0.810 320 A HN 1.077 nan 8.150 nan 0.000 0.446 321 G N -0.378 108.354 108.800 -0.114 0.000 2.459 321 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 321 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 321 G C 1.515 176.323 174.900 -0.152 0.000 1.183 321 G CA 1.313 46.336 45.100 -0.128 0.000 0.776 321 G HN 0.323 nan 8.290 nan 0.000 0.552 322 V N 1.560 121.439 119.914 -0.058 0.000 2.343 322 V HA -0.122 3.998 4.120 0.000 0.000 0.247 322 V C 3.318 179.273 176.094 -0.232 0.000 1.051 322 V CA 2.030 64.282 62.300 -0.080 0.000 1.036 322 V CB -0.837 30.993 31.823 0.011 0.000 0.654 322 V HN 0.490 nan 8.190 nan 0.000 0.451 323 A N -0.639 122.108 122.820 -0.121 0.000 1.898 323 A HA -0.163 4.158 4.320 0.000 0.000 0.216 323 A C 2.445 179.966 177.584 -0.104 0.000 1.181 323 A CA 1.966 54.033 52.037 0.051 0.000 0.620 323 A CB -0.699 18.232 19.000 -0.115 0.000 0.819 323 A HN 0.320 nan 8.150 nan 0.000 0.442 324 V N 0.150 119.843 119.914 -0.368 0.000 2.427 324 V HA -0.168 3.953 4.120 0.000 0.000 0.248 324 V C 2.385 178.045 176.094 -0.723 0.000 1.051 324 V CA 2.270 64.191 62.300 -0.633 0.000 1.048 324 V CB -0.522 30.678 31.823 -1.039 0.000 0.666 324 V HN 0.577 nan 8.190 nan 0.000 0.456 325 E N -0.227 119.575 120.200 -0.664 0.000 2.072 325 E HA -0.151 4.199 4.350 0.000 0.000 0.191 325 E C 2.248 178.384 176.600 -0.773 0.000 0.985 325 E CA 1.588 57.681 56.400 -0.512 0.000 0.801 325 E CB -0.352 29.168 29.700 -0.301 0.000 0.750 325 E HN 0.539 nan 8.360 nan 0.000 0.452 326 V N 1.071 120.393 119.914 -0.987 0.000 2.358 326 V HA -0.196 3.925 4.120 0.000 0.000 0.246 326 V C 2.569 178.073 176.094 -0.982 0.000 1.047 326 V CA 1.716 63.291 62.300 -1.207 0.000 1.035 326 V CB -0.466 30.429 31.823 -1.547 0.000 0.658 326 V HN 0.220 nan 8.190 nan 0.000 0.452 327 S N -0.094 115.144 115.700 -0.771 0.000 2.359 327 S HA -0.212 4.258 4.470 0.000 0.000 0.224 327 S C 2.238 176.576 174.600 -0.436 0.000 1.035 327 S CA 2.172 60.081 58.200 -0.485 0.000 1.018 327 S CB -0.275 62.834 63.200 -0.152 0.000 0.876 327 S HN 0.647 nan 8.310 nan 0.000 0.448 328 S N 0.414 115.805 115.700 -0.515 0.000 2.383 328 S HA -0.063 4.407 4.470 0.000 0.000 0.227 328 S C 1.980 176.068 174.600 -0.853 0.000 1.026 328 S CA 1.527 59.281 58.200 -0.744 0.000 0.981 328 S CB -0.699 61.878 63.200 -1.038 0.000 0.818 328 S HN 0.638 nan 8.310 nan 0.000 0.472 329 T N 2.733 116.897 114.554 -0.649 0.000 2.737 329 T HA 0.059 4.409 4.350 0.000 0.000 0.265 329 T C 1.751 176.293 174.700 -0.263 0.000 1.038 329 T CA 0.954 62.850 62.100 -0.341 0.000 1.144 329 T CB -0.408 68.313 68.868 -0.244 0.000 0.866 329 T HN 0.286 nan 8.240 nan 0.000 0.434 330 I N 1.174 121.545 120.570 -0.332 0.000 2.151 330 I HA -0.225 3.945 4.170 0.000 0.000 0.243 330 I C 2.579 178.598 176.117 -0.163 0.000 1.080 330 I CA 1.561 62.723 61.300 -0.230 0.000 1.339 330 I CB -0.406 37.434 38.000 -0.267 0.000 1.039 330 I HN 0.343 nan 8.210 nan 0.000 0.409 331 E N 0.301 120.386 120.200 -0.191 0.000 2.265 331 E HA -0.200 4.151 4.350 0.000 0.000 0.196 331 E C 1.936 178.471 176.600 -0.108 0.000 0.996 331 E CA 0.542 56.870 56.400 -0.121 0.000 0.832 331 E CB 0.032 29.674 29.700 -0.096 0.000 0.756 331 E HN 0.267 nan 8.360 nan 0.000 0.491 332 K N 0.129 120.452 120.400 -0.128 0.000 2.296 332 K HA 0.035 4.355 4.320 0.000 0.000 0.200 332 K C 0.595 177.153 176.600 -0.070 0.000 1.048 332 K CA 0.596 56.826 56.287 -0.094 0.000 0.966 332 K CB 0.726 33.203 32.500 -0.040 0.000 0.754 332 K HN 0.199 nan 8.250 nan 0.000 0.466 333 G N -0.532 108.233 108.800 -0.059 0.000 2.318 333 G HA2 0.171 4.131 3.960 0.000 0.000 0.302 333 G HA3 0.171 4.131 3.960 0.000 0.000 0.302 333 G C -1.770 173.118 174.900 -0.019 0.000 1.633 333 G CA -0.856 44.224 45.100 -0.032 0.000 0.965 333 G HN -0.107 nan 8.290 nan 0.000 0.698 334 V N 2.437 122.353 119.914 0.003 0.000 2.876 334 V HA 0.626 4.747 4.120 0.000 0.000 0.312 334 V C -0.291 175.835 176.094 0.053 0.000 1.085 334 V CA -1.065 61.248 62.300 0.022 0.000 0.945 334 V CB 2.041 33.880 31.823 0.026 0.000 1.017 334 V HN 0.746 nan 8.190 nan 0.000 0.428 335 I N 3.814 124.419 120.570 0.058 0.000 2.353 335 I HA 0.439 4.609 4.170 0.000 0.000 0.293 335 I C -0.751 175.441 176.117 0.124 0.000 0.992 335 I CA -0.149 61.193 61.300 0.069 0.000 1.268 335 I CB 1.147 39.163 38.000 0.027 0.000 1.387 335 I HN 0.600 nan 8.210 nan 0.000 0.478 336 F N 5.647 125.599 119.950 0.003 0.000 2.536 336 F HA 0.635 5.162 4.527 0.000 0.000 0.322 336 F C 0.625 176.439 175.800 0.022 0.000 1.144 336 F CA -0.647 57.357 58.000 0.007 0.000 0.924 336 F CB 1.540 40.555 39.000 0.025 0.000 1.181 336 F HN 0.689 nan 8.300 nan 0.000 0.438 337 A N 4.811 127.120 122.820 -0.852 0.000 2.745 337 A HA -0.265 4.056 4.320 0.000 0.000 0.296 337 A C 0.973 178.419 177.584 -0.231 0.000 1.500 337 A CA 1.515 53.191 52.037 -0.603 0.000 0.766 337 A CB -2.286 16.296 19.000 -0.697 0.000 1.030 337 A HN 1.088 nan 8.150 nan 0.000 0.489 338 K N -4.662 115.647 120.400 -0.152 0.000 3.547 338 K HA -0.200 4.121 4.320 0.000 0.000 0.309 338 K C 0.331 176.916 176.600 -0.025 0.000 1.324 338 K CA 1.430 57.676 56.287 -0.068 0.000 0.988 338 K CB -2.298 30.167 32.500 -0.059 0.000 1.261 338 K HN 2.265 nan 8.250 nan 0.000 0.444 339 A N 0.914 123.733 122.820 -0.002 0.000 2.469 339 A HA 0.652 4.972 4.320 0.000 0.000 0.299 339 A C 0.265 177.889 177.584 0.066 0.000 1.098 339 A CA -0.099 51.959 52.037 0.036 0.000 0.737 339 A CB 1.097 20.128 19.000 0.051 0.000 1.312 339 A HN 0.213 nan 8.150 nan 0.000 0.414 340 T N -0.717 113.869 114.554 0.054 0.000 2.856 340 T HA 0.484 4.834 4.350 0.000 0.000 0.306 340 T C 0.541 175.288 174.700 0.079 0.000 1.062 340 T CA 0.203 62.336 62.100 0.056 0.000 1.083 340 T CB 0.419 69.305 68.868 0.030 0.000 0.984 340 T HN 1.800 nan 8.240 nan 0.000 0.542 341 V N -0.604 119.353 119.914 0.073 0.000 3.093 341 V HA 0.807 4.927 4.120 0.000 0.000 0.320 341 V C 0.524 176.641 176.094 0.039 0.000 1.093 341 V CA -0.807 61.536 62.300 0.072 0.000 1.016 341 V CB 1.145 33.015 31.823 0.078 0.000 1.096 341 V HN 1.281 nan 8.190 nan 0.000 0.452 342 S N 0.569 116.289 115.700 0.034 0.000 2.608 342 S HA 0.233 4.703 4.470 0.000 0.000 0.261 342 S C 0.988 175.587 174.600 -0.002 0.000 1.314 342 S CA 0.165 58.374 58.200 0.015 0.000 0.992 342 S CB 1.137 64.349 63.200 0.019 0.000 0.935 342 S HN 0.931 nan 8.310 nan 0.000 0.564 343 V N 2.242 122.150 119.914 -0.010 0.000 2.407 343 V HA -0.198 3.923 4.120 0.000 0.000 0.248 343 V C 2.586 178.657 176.094 -0.039 0.000 1.055 343 V CA 2.360 64.648 62.300 -0.019 0.000 1.049 343 V CB -1.298 30.518 31.823 -0.013 0.000 0.662 343 V HN 1.063 nan 8.190 nan 0.000 0.455 344 K N 0.222 120.600 120.400 -0.037 0.000 2.148 344 K HA -0.083 4.237 4.320 0.000 0.000 0.204 344 K C 1.769 178.288 176.600 -0.135 0.000 1.050 344 K CA 1.628 57.874 56.287 -0.069 0.000 0.942 344 K CB -0.775 31.705 32.500 -0.033 0.000 0.724 344 K HN 0.247 nan 8.250 nan 0.000 0.446 345 V N 2.295 122.162 119.914 -0.078 0.000 2.270 345 V HA -0.270 3.851 4.120 0.000 0.000 0.245 345 V C 2.646 178.650 176.094 -0.150 0.000 1.043 345 V CA 2.344 64.594 62.300 -0.082 0.000 1.014 345 V CB -0.977 30.871 31.823 0.042 0.000 0.645 345 V HN 0.740 nan 8.190 nan 0.000 0.447 346 T N -0.825 113.679 114.554 -0.083 0.000 2.821 346 T HA -0.115 4.236 4.350 0.000 0.000 0.267 346 T C 1.961 176.593 174.700 -0.113 0.000 1.046 346 T CA 1.411 63.465 62.100 -0.077 0.000 1.139 346 T CB -0.534 68.305 68.868 -0.049 0.000 0.871 346 T HN 0.458 nan 8.240 nan 0.000 0.454 347 A N 1.896 124.644 122.820 -0.120 0.000 1.883 347 A HA -0.055 4.265 4.320 0.000 0.000 0.217 347 A C 2.720 180.185 177.584 -0.199 0.000 1.186 347 A CA 2.099 54.067 52.037 -0.115 0.000 0.624 347 A CB -1.154 17.788 19.000 -0.096 0.000 0.822 347 A HN 0.535 nan 8.150 nan 0.000 0.444 348 S N -0.635 114.832 115.700 -0.387 0.000 2.368 348 S HA -0.098 4.373 4.470 0.000 0.000 0.224 348 S C 1.835 176.082 174.600 -0.587 0.000 1.029 348 S CA 1.272 59.076 58.200 -0.660 0.000 0.988 348 S CB -0.410 61.980 63.200 -1.350 0.000 0.838 348 S HN 0.418 nan 8.310 nan 0.000 0.462 349 L N 1.733 122.680 121.223 -0.461 0.000 2.042 349 L HA -0.068 4.272 4.340 0.000 0.000 0.210 349 L C 2.499 179.471 176.870 0.170 0.000 1.076 349 L CA 1.747 56.632 54.840 0.075 0.000 0.749 349 L CB -0.881 41.269 42.059 0.151 0.000 0.893 349 L HN 0.315 nan 8.230 nan 0.000 0.432 350 S N -1.067 114.643 115.700 0.016 0.000 2.368 350 S HA -0.213 4.257 4.470 0.000 0.000 0.224 350 S C 2.079 176.716 174.600 0.062 0.000 1.029 350 S CA 1.443 59.650 58.200 0.012 0.000 0.988 350 S CB -0.161 63.009 63.200 -0.050 0.000 0.838 350 S HN 0.505 nan 8.310 nan 0.000 0.462 351 K N 0.909 121.319 120.400 0.018 0.000 2.057 351 K HA 0.018 4.339 4.320 0.000 0.000 0.207 351 K C 2.466 179.115 176.600 0.083 0.000 1.049 351 K CA 1.222 57.521 56.287 0.021 0.000 0.931 351 K CB -0.444 32.044 32.500 -0.021 0.000 0.714 351 K HN 0.439 nan 8.250 nan 0.000 0.440 352 A N 1.687 124.619 122.820 0.187 0.000 1.908 352 A HA -0.203 4.117 4.320 0.000 0.000 0.218 352 A C 1.947 179.716 177.584 0.308 0.000 1.181 352 A CA 1.333 53.566 52.037 0.326 0.000 0.627 352 A CB -0.983 18.347 19.000 0.550 0.000 0.818 352 A HN 0.672 nan 8.150 nan 0.000 0.445 353 W N 1.007 122.301 121.300 -0.011 0.000 2.355 353 W HA -0.159 4.501 4.660 0.000 0.000 0.309 353 W C 1.682 177.966 176.519 -0.391 0.000 1.206 353 W CA 2.208 59.183 57.345 -0.617 0.000 1.284 353 W CB -0.817 28.099 29.460 -0.906 0.000 1.145 353 W HN 0.342 nan 8.180 nan 0.000 0.502 354 T N 2.018 116.446 114.554 -0.211 0.000 2.746 354 T HA -0.213 4.138 4.350 0.000 0.000 0.267 354 T C 1.432 175.969 174.700 -0.272 0.000 1.039 354 T CA 1.859 63.787 62.100 -0.287 0.000 1.142 354 T CB -0.414 68.396 68.868 -0.096 0.000 0.866 354 T HN 0.112 nan 8.240 nan 0.000 0.444 355 N N 1.312 119.926 118.700 -0.144 0.000 2.309 355 N HA -0.051 4.689 4.740 0.000 0.000 0.182 355 N C 2.179 177.615 175.510 -0.122 0.000 1.018 355 N CA 1.286 54.279 53.050 -0.096 0.000 0.876 355 N CB -0.422 38.053 38.487 -0.019 0.000 0.972 355 N HN 0.539 nan 8.380 nan 0.000 0.434 356 S N 0.434 116.041 115.700 -0.155 0.000 2.428 356 S HA -0.044 4.426 4.470 0.000 0.000 0.230 356 S C 1.681 176.126 174.600 -0.260 0.000 1.014 356 S CA 0.469 58.585 58.200 -0.140 0.000 0.957 356 S CB -0.061 63.121 63.200 -0.030 0.000 0.784 356 S HN 0.083 nan 8.310 nan 0.000 0.499 357 Q N 2.150 121.693 119.800 -0.428 0.000 2.152 357 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 357 Q C 2.585 178.438 176.000 -0.244 0.000 0.985 357 Q CA 1.898 57.447 55.803 -0.423 0.000 0.863 357 Q CB -1.125 27.320 28.738 -0.488 0.000 0.904 357 Q HN 0.851 nan 8.270 nan 0.000 0.422 358 S N -0.788 114.798 115.700 -0.189 0.000 2.474 358 S HA 0.154 4.624 4.470 0.000 0.000 0.235 358 S C 0.828 175.371 174.600 -0.096 0.000 0.997 358 S CA 0.670 58.794 58.200 -0.127 0.000 0.949 358 S CB 0.021 63.158 63.200 -0.104 0.000 0.766 358 S HN 0.497 nan 8.310 nan 0.000 0.517 359 G N -0.552 108.192 108.800 -0.094 0.000 2.326 359 G HA2 0.372 4.332 3.960 0.000 0.000 0.478 359 G HA3 0.372 4.332 3.960 0.000 0.000 0.478 359 G C -0.698 174.177 174.900 -0.042 0.000 1.551 359 G CA -0.428 44.634 45.100 -0.063 0.000 0.946 359 G HN 1.044 nan 8.290 nan 0.000 0.671 360 T N -1.885 112.655 114.554 -0.023 0.000 2.841 360 T HA 0.875 5.225 4.350 0.000 0.000 0.296 360 T C -0.502 174.200 174.700 0.002 0.000 1.166 360 T CA -0.409 61.688 62.100 -0.004 0.000 1.007 360 T CB 2.345 71.220 68.868 0.011 0.000 1.253 360 T HN 1.063 nan 8.240 nan 0.000 0.511 361 T N 1.334 115.894 114.554 0.009 0.000 2.881 361 T HA 0.737 5.087 4.350 0.000 0.000 0.290 361 T C 0.215 174.926 174.700 0.018 0.000 1.000 361 T CA -0.479 61.628 62.100 0.013 0.000 0.978 361 T CB 1.281 70.157 68.868 0.013 0.000 0.997 361 T HN 1.092 nan 8.240 nan 0.000 0.443 362 A N 3.446 126.278 122.820 0.019 0.000 2.531 362 A HA 0.556 4.876 4.320 0.000 0.000 0.236 362 A C 0.357 177.957 177.584 0.028 0.000 1.062 362 A CA -0.185 51.865 52.037 0.022 0.000 0.760 362 A CB -0.492 18.521 19.000 0.021 0.000 0.995 362 A HN 0.918 nan 8.150 nan 0.000 0.501 363 I N -1.330 119.261 120.570 0.035 0.000 2.846 363 I HA 0.664 4.835 4.170 0.000 0.000 0.307 363 I C -0.302 175.856 176.117 0.067 0.000 1.053 363 I CA -0.653 60.679 61.300 0.053 0.000 1.050 363 I CB 2.378 40.417 38.000 0.065 0.000 1.239 363 I HN 0.368 nan 8.210 nan 0.000 0.439 364 T N 3.776 118.373 114.554 0.072 0.000 2.728 364 T HA 0.319 4.669 4.350 0.000 0.000 0.296 364 T C -1.022 173.748 174.700 0.117 0.000 0.940 364 T CA 0.146 62.286 62.100 0.067 0.000 1.013 364 T CB -0.072 68.816 68.868 0.033 0.000 0.912 364 T HN 0.470 nan 8.240 nan 0.000 0.484 365 Y N 2.543 122.824 120.300 -0.031 0.000 2.429 365 Y HA 0.550 5.101 4.550 0.000 0.000 0.342 365 Y C -0.137 175.715 175.900 -0.080 0.000 1.004 365 Y CA -0.789 57.283 58.100 -0.047 0.000 1.075 365 Y CB 1.605 40.036 38.460 -0.048 0.000 1.214 365 Y HN 0.515 nan 8.280 nan 0.000 0.455 366 T N 4.851 118.831 114.554 -0.957 0.000 2.841 366 T HA 0.257 4.607 4.350 0.000 0.000 0.283 366 T C -1.126 172.932 174.700 -1.071 0.000 1.000 366 T CA -0.462 61.179 62.100 -0.765 0.000 0.977 366 T CB 0.543 69.149 68.868 -0.437 0.000 0.979 366 T HN 0.720 nan 8.240 nan 0.000 0.446 367 c N 3.598 121.714 118.600 -0.807 0.000 2.311 367 c HA 0.163 4.733 4.570 0.000 0.000 0.357 367 c C 1.505 175.173 174.090 -0.705 0.000 1.086 367 c CA -0.574 55.268 56.329 -0.810 0.000 1.486 367 c CB -1.533 40.218 42.510 -1.264 0.000 1.974 367 c HN 0.854 nan 8.230 nan 0.000 0.508 368 D N 1.537 121.679 120.400 -0.431 0.000 2.271 368 D HA 0.024 4.664 4.640 0.000 0.000 0.206 368 D C 0.231 176.444 176.300 -0.145 0.000 0.967 368 D CA 1.115 54.963 54.000 -0.254 0.000 0.867 368 D CB 0.360 41.029 40.800 -0.218 0.000 0.960 368 D HN 0.604 nan 8.370 nan 0.000 0.509 369 N N -1.033 117.598 118.700 -0.115 0.000 2.242 369 N HA 0.218 4.959 4.740 0.000 0.000 0.292 369 N C -1.016 174.516 175.510 0.038 0.000 1.125 369 N CA -0.604 52.406 53.050 -0.066 0.000 0.783 369 N CB 1.618 40.087 38.487 -0.029 0.000 1.558 369 N HN -0.108 nan 8.380 nan 0.000 0.472 370 Y N 0.038 120.460 120.300 0.204 0.000 2.511 370 Y HA -0.090 4.460 4.550 0.000 0.000 0.347 370 Y C 1.486 177.428 175.900 0.071 0.000 1.257 370 Y CA 0.129 58.323 58.100 0.156 0.000 1.469 370 Y CB 0.486 38.964 38.460 0.030 0.000 1.353 370 Y HN 0.672 nan 8.280 nan 0.000 0.617 371 D N 0.089 120.621 120.400 0.220 0.000 2.221 371 D HA -0.178 4.462 4.640 0.000 0.000 0.204 371 D C 1.838 178.153 176.300 0.025 0.000 0.982 371 D CA 1.775 55.814 54.000 0.066 0.000 0.857 371 D CB 0.037 40.820 40.800 -0.030 0.000 0.934 371 D HN 0.519 nan 8.370 nan 0.000 0.475 372 S N -1.576 114.150 115.700 0.043 0.000 2.527 372 S HA 0.021 4.491 4.470 0.000 0.000 0.222 372 S C 0.517 175.136 174.600 0.031 0.000 0.985 372 S CA 0.696 58.892 58.200 -0.006 0.000 0.921 372 S CB 0.477 63.644 63.200 -0.056 0.000 0.772 372 S HN 0.201 nan 8.310 nan 0.000 0.529 373 D N -0.719 119.730 120.400 0.083 0.000 2.932 373 D HA -0.091 4.549 4.640 0.000 0.000 0.167 373 D C -0.520 175.820 176.300 0.066 0.000 0.726 373 D CA 0.808 54.842 54.000 0.057 0.000 0.857 373 D CB -1.386 39.429 40.800 0.025 0.000 1.392 373 D HN 0.452 nan 8.370 nan 0.000 0.526 374 E N 1.707 121.984 120.200 0.127 0.000 2.409 374 E HA 0.264 4.614 4.350 0.000 0.000 0.257 374 E C 0.437 177.055 176.600 0.031 0.000 1.150 374 E CA 0.036 56.510 56.400 0.123 0.000 0.942 374 E CB 0.681 30.507 29.700 0.210 0.000 0.979 374 E HN 0.125 nan 8.360 nan 0.000 0.447 375 E N 1.021 121.209 120.200 -0.021 0.000 2.414 375 E HA -0.026 4.324 4.350 0.000 0.000 0.263 375 E C -0.907 175.496 176.600 -0.329 0.000 1.000 375 E CA -0.097 56.237 56.400 -0.110 0.000 0.914 375 E CB 0.375 30.044 29.700 -0.052 0.000 0.948 375 E HN 0.359 nan 8.360 nan 0.000 0.444 376 F N 3.954 123.543 119.950 -0.601 0.000 2.444 376 F HA 0.062 4.589 4.527 0.000 0.000 0.360 376 F C 1.171 176.760 175.800 -0.352 0.000 1.106 376 F CA 0.230 57.712 58.000 -0.864 0.000 1.170 376 F CB 0.775 39.399 39.000 -0.626 0.000 1.113 376 F HN 0.470 nan 8.300 nan 0.000 0.521 377 T N 2.401 116.803 114.554 -0.252 0.000 3.003 377 T HA 0.294 4.644 4.350 0.000 0.000 0.261 377 T C 0.010 174.695 174.700 -0.024 0.000 1.003 377 T CA -0.378 61.704 62.100 -0.029 0.000 0.917 377 T CB 0.036 68.899 68.868 -0.007 0.000 1.084 377 T HN 0.707 nan 8.240 nan 0.000 0.522 378 R N -1.001 119.358 120.500 -0.236 0.000 2.825 378 R HA 0.613 4.954 4.340 0.000 0.000 0.274 378 R C -0.309 175.773 176.300 -0.363 0.000 1.026 378 R CA -0.615 55.413 56.100 -0.119 0.000 0.867 378 R CB 0.382 30.661 30.300 -0.035 0.000 1.268 378 R HN 0.503 nan 8.270 nan 0.000 0.491 379 G N 0.070 108.862 108.800 -0.012 0.000 2.278 379 G HA2 0.232 4.192 3.960 0.000 0.000 0.265 379 G HA3 0.232 4.192 3.960 0.000 0.000 0.265 379 G C -1.523 173.587 174.900 0.351 0.000 1.329 379 G CA -0.296 44.863 45.100 0.098 0.000 1.017 379 G HN 0.812 nan 8.290 nan 0.000 0.472 380 c N -0.074 118.748 118.600 0.371 0.000 2.712 380 c HA 0.834 5.404 4.570 0.000 0.000 0.308 380 c C 0.402 174.499 174.090 0.012 0.000 1.201 380 c CA -0.407 55.955 56.329 0.055 0.000 1.554 380 c CB 1.298 43.629 42.510 -0.299 0.000 2.117 380 c HN 0.908 nan 8.230 nan 0.000 0.480 381 M N 2.117 121.590 119.600 -0.211 0.000 2.264 381 M HA 0.497 4.977 4.480 0.000 0.000 0.352 381 M C -1.800 174.290 176.300 -0.351 0.000 1.173 381 M CA 0.136 55.352 55.300 -0.141 0.000 1.075 381 M CB 0.756 33.308 32.600 -0.079 0.000 1.621 381 M HN 0.784 nan 8.290 nan 0.000 0.457 382 W N 3.483 124.824 121.300 0.068 0.000 2.702 382 W HA 0.488 5.148 4.660 0.000 0.000 0.331 382 W C -0.728 175.931 176.519 0.234 0.000 1.049 382 W CA -0.442 56.978 57.345 0.125 0.000 1.230 382 W CB 1.372 30.841 29.460 0.014 0.000 1.408 382 W HN 0.502 nan 8.180 nan 0.000 0.492 383 Q N 2.584 122.683 119.800 0.497 0.000 2.337 383 Q HA 0.512 4.852 4.340 0.000 0.000 0.266 383 Q C -0.993 175.184 176.000 0.295 0.000 1.023 383 Q CA -1.129 54.877 55.803 0.337 0.000 0.829 383 Q CB 1.970 30.783 28.738 0.125 0.000 1.306 383 Q HN 0.593 nan 8.270 nan 0.000 0.449 384 L N 2.862 124.082 121.223 -0.004 0.000 2.456 384 L HA 0.468 4.809 4.340 0.000 0.000 0.272 384 L C -1.130 175.524 176.870 -0.358 0.000 1.189 384 L CA 0.712 55.230 54.840 -0.537 0.000 0.846 384 L CB 0.868 42.482 42.059 -0.741 0.000 1.111 384 L HN 0.702 nan 8.230 nan 0.000 0.475 385 A N 6.311 128.922 122.820 -0.348 0.000 2.356 385 A HA 0.754 5.074 4.320 0.000 0.000 0.310 385 A C -1.125 176.350 177.584 -0.182 0.000 1.075 385 A CA -0.599 51.318 52.037 -0.200 0.000 0.746 385 A CB 0.888 19.849 19.000 -0.066 0.000 1.221 385 A HN 0.523 nan 8.150 nan 0.000 0.443 386 I N 1.878 122.399 120.570 -0.081 0.000 2.406 386 I HA 0.412 4.582 4.170 0.000 0.000 0.290 386 I C -0.104 176.064 176.117 0.085 0.000 0.999 386 I CA -0.184 61.130 61.300 0.023 0.000 1.124 386 I CB 1.421 39.520 38.000 0.165 0.000 1.289 386 I HN 0.741 nan 8.210 nan 0.000 0.441 387 E N 3.254 123.488 120.200 0.057 0.000 2.238 387 E HA 0.644 4.995 4.350 0.000 0.000 0.267 387 E C -0.768 175.876 176.600 0.072 0.000 0.887 387 E CA -0.588 55.859 56.400 0.079 0.000 0.769 387 E CB 3.175 32.919 29.700 0.074 0.000 1.187 387 E HN 0.545 nan 8.360 nan 0.000 0.416 388 T N 0.737 115.359 114.554 0.113 0.000 2.853 388 T HA 0.399 4.750 4.350 0.000 0.000 0.311 388 T C -1.375 173.492 174.700 0.279 0.000 1.307 388 T CA -0.408 61.795 62.100 0.172 0.000 1.019 388 T CB 1.908 70.855 68.868 0.133 0.000 1.264 388 T HN 0.288 nan 8.240 nan 0.000 0.497 389 T N 2.678 117.376 114.554 0.240 0.000 2.824 389 T HA 0.416 4.766 4.350 0.000 0.000 0.282 389 T C -0.747 173.843 174.700 -0.184 0.000 0.993 389 T CA -0.588 61.564 62.100 0.087 0.000 0.967 389 T CB 1.518 70.412 68.868 0.045 0.000 0.960 389 T HN 0.670 nan 8.240 nan 0.000 0.441 390 E N 3.031 122.827 120.200 -0.673 0.000 2.217 390 E HA 0.166 4.516 4.350 0.000 0.000 0.279 390 E C 0.821 177.122 176.600 -0.500 0.000 1.068 390 E CA -0.321 55.341 56.400 -1.229 0.000 0.882 390 E CB 0.617 29.535 29.700 -1.303 0.000 1.039 390 E HN 0.375 nan 8.360 nan 0.000 0.418 391 V N 6.160 125.858 119.914 -0.359 0.000 2.343 391 V HA -0.311 3.809 4.120 0.000 0.000 0.247 391 V C 2.344 178.360 176.094 -0.130 0.000 1.051 391 V CA 2.412 64.618 62.300 -0.157 0.000 1.036 391 V CB -0.647 31.133 31.823 -0.072 0.000 0.654 391 V HN 0.749 nan 8.190 nan 0.000 0.451 392 K N 1.369 121.683 120.400 -0.144 0.000 2.209 392 K HA -0.156 4.164 4.320 0.000 0.000 0.204 392 K C 2.011 178.562 176.600 -0.082 0.000 1.048 392 K CA 2.006 58.240 56.287 -0.089 0.000 0.940 392 K CB -0.366 32.095 32.500 -0.065 0.000 0.729 392 K HN 0.591 nan 8.250 nan 0.000 0.451 393 S N -0.905 114.728 115.700 -0.112 0.000 2.497 393 S HA 0.249 4.719 4.470 0.000 0.000 0.221 393 S C 1.544 176.096 174.600 -0.080 0.000 1.037 393 S CA 0.179 58.325 58.200 -0.089 0.000 0.920 393 S CB 0.317 63.459 63.200 -0.096 0.000 0.800 393 S HN 0.601 nan 8.310 nan 0.000 0.505 394 G N 1.509 110.254 108.800 -0.091 0.000 2.148 394 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 394 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 394 G C -0.616 174.260 174.900 -0.039 0.000 0.981 394 G CA 0.218 45.282 45.100 -0.060 0.000 0.670 394 G HN 0.549 nan 8.290 nan 0.000 0.528 395 D N 0.081 120.453 120.400 -0.047 0.000 2.277 395 D HA 0.464 5.104 4.640 0.000 0.000 0.249 395 D C 0.501 176.906 176.300 0.175 0.000 1.134 395 D CA -0.384 53.625 54.000 0.016 0.000 0.863 395 D CB 1.664 42.404 40.800 -0.099 0.000 1.143 395 D HN 0.211 nan 8.370 nan 0.000 0.458 396 L N 3.001 124.338 121.223 0.189 0.000 2.331 396 L HA 0.350 4.690 4.340 0.000 0.000 0.278 396 L C -0.928 176.204 176.870 0.437 0.000 1.106 396 L CA -0.280 54.710 54.840 0.249 0.000 0.824 396 L CB 0.773 42.929 42.059 0.160 0.000 1.142 396 L HN 0.335 nan 8.230 nan 0.000 0.443 397 L N 5.772 127.238 121.223 0.405 0.000 2.322 397 L HA 0.695 5.035 4.340 0.000 0.000 0.281 397 L C -1.218 175.784 176.870 0.221 0.000 1.014 397 L CA -0.499 54.537 54.840 0.328 0.000 0.815 397 L CB 1.658 43.762 42.059 0.075 0.000 1.247 397 L HN 0.439 nan 8.230 nan 0.000 0.421 398 V N 3.957 124.013 119.914 0.236 0.000 2.495 398 V HA 0.390 4.510 4.120 0.000 0.000 0.298 398 V C -1.228 175.055 176.094 0.314 0.000 1.031 398 V CA -0.477 61.954 62.300 0.218 0.000 0.871 398 V CB 1.595 33.523 31.823 0.175 0.000 0.988 398 V HN 0.804 nan 8.190 nan 0.000 0.432 399 W N 5.279 126.631 121.300 0.087 0.000 2.532 399 W HA 0.570 5.230 4.660 0.000 0.000 0.321 399 W C -0.580 175.988 176.519 0.081 0.000 1.037 399 W CA -1.189 56.240 57.345 0.140 0.000 1.220 399 W CB 1.477 31.070 29.460 0.221 0.000 1.361 399 W HN 0.491 nan 8.180 nan 0.000 0.468 400 N N 8.657 127.354 118.700 -0.004 0.000 2.816 400 N HA 0.253 4.993 4.740 0.000 0.000 0.236 400 N C -2.620 172.678 175.510 -0.353 0.000 1.076 400 N CA -1.322 51.599 53.050 -0.215 0.000 0.902 400 N CB 1.313 39.776 38.487 -0.040 0.000 1.149 400 N HN 0.208 nan 8.380 nan 0.000 0.506 401 P HA 0.100 nan 4.420 nan 0.000 0.274 401 P C -0.411 176.741 177.300 -0.246 0.000 1.256 401 P CA -0.269 62.530 63.100 -0.502 0.000 0.795 401 P CB 1.174 32.349 31.700 -0.875 0.000 1.038 402 Q N 0.413 120.140 119.800 -0.122 0.000 3.179 402 Q HA 0.290 4.630 4.340 0.000 0.000 0.328 402 Q C -0.227 175.682 176.000 -0.152 0.000 1.336 402 Q CA 0.178 55.915 55.803 -0.109 0.000 0.939 402 Q CB -0.771 27.929 28.738 -0.064 0.000 1.658 402 Q HN 0.389 nan 8.270 nan 0.000 0.486 403 I N 0.717 121.184 120.570 -0.171 0.000 2.418 403 I HA 0.395 4.565 4.170 0.000 0.000 0.287 403 I C -0.622 175.498 176.117 0.005 0.000 1.008 403 I CA -0.941 60.264 61.300 -0.157 0.000 1.104 403 I CB 1.773 39.623 38.000 -0.250 0.000 1.264 403 I HN -0.060 nan 8.210 nan 0.000 0.438 404 V N 6.174 126.078 119.914 -0.017 0.000 2.876 404 V HA 0.479 4.599 4.120 0.000 0.000 0.312 404 V C -0.462 175.627 176.094 -0.008 0.000 1.085 404 V CA -0.878 61.449 62.300 0.045 0.000 0.945 404 V CB 2.591 34.324 31.823 -0.151 0.000 1.017 404 V HN 0.604 nan 8.190 nan 0.000 0.428 405 K N 1.974 122.346 120.400 -0.046 0.000 2.345 405 K HA 0.609 4.929 4.320 0.000 0.000 0.255 405 K C -1.449 175.231 176.600 0.133 0.000 0.934 405 K CA -0.460 55.748 56.287 -0.133 0.000 0.801 405 K CB 1.931 34.078 32.500 -0.588 0.000 1.137 405 K HN 0.677 nan 8.250 nan 0.000 0.424 406 c N 2.668 121.386 118.600 0.197 0.000 2.285 406 c HA 0.504 5.074 4.570 0.000 0.000 0.335 406 c C 0.695 175.077 174.090 0.487 0.000 1.267 406 c CA -0.496 56.062 56.329 0.382 0.000 1.762 406 c CB -0.276 42.423 42.510 0.315 0.000 2.365 406 c HN 0.847 nan 8.230 nan 0.000 0.527 407 T N 0.350 115.245 114.554 0.568 0.000 2.887 407 T HA 0.442 4.792 4.350 0.000 0.000 0.292 407 T C 0.509 175.355 174.700 0.242 0.000 1.087 407 T CA -0.758 61.540 62.100 0.331 0.000 1.009 407 T CB 1.252 70.182 68.868 0.103 0.000 1.203 407 T HN 0.606 nan 8.240 nan 0.000 0.518 408 R N -0.030 120.345 120.500 -0.207 0.000 2.313 408 R HA 0.243 4.583 4.340 0.000 0.000 0.199 408 R C 0.531 176.781 176.300 -0.084 0.000 0.958 408 R CA 0.022 55.932 56.100 -0.316 0.000 1.047 408 R CB -0.114 29.757 30.300 -0.714 0.000 0.955 408 R HN 0.615 nan 8.270 nan 0.000 0.481 409 S N -0.780 114.948 115.700 0.047 0.000 2.578 409 S HA 0.257 4.727 4.470 0.000 0.000 0.301 409 S C 0.319 175.097 174.600 0.296 0.000 1.091 409 S CA -0.937 57.326 58.200 0.105 0.000 1.032 409 S CB 1.397 64.617 63.200 0.034 0.000 1.064 409 S HN 0.227 nan 8.310 nan 0.000 0.508 410 N N 1.599 120.441 118.700 0.237 0.000 2.515 410 N HA 0.022 4.762 4.740 0.000 0.000 0.185 410 N C -0.042 175.728 175.510 0.434 0.000 1.109 410 N CA 0.478 53.718 53.050 0.317 0.000 0.903 410 N CB -0.023 38.563 38.487 0.165 0.000 0.969 410 N HN 0.482 nan 8.380 nan 0.000 0.450 411 T N 1.120 115.826 114.554 0.253 0.000 2.856 411 T HA 0.430 4.781 4.350 0.000 0.000 0.292 411 T C 0.399 174.952 174.700 -0.245 0.000 0.980 411 T CA -0.653 61.495 62.100 0.080 0.000 1.091 411 T CB 1.658 70.525 68.868 -0.002 0.000 0.936 411 T HN 0.140 nan 8.240 nan 0.000 0.503 412 A N 5.183 127.710 122.820 -0.488 0.000 2.531 412 A HA 0.378 4.698 4.320 0.000 0.000 0.236 412 A C -2.074 175.038 177.584 -0.786 0.000 1.062 412 A CA -1.042 50.297 52.037 -1.164 0.000 0.760 412 A CB -0.615 18.112 19.000 -0.455 0.000 0.995 412 A HN 0.525 nan 8.150 nan 0.000 0.501 413 P HA 0.053 nan 4.420 nan 0.000 0.264 413 P C 0.905 178.107 177.300 -0.163 0.000 1.179 413 P CA 0.884 63.580 63.100 -0.673 0.000 0.763 413 P CB 0.475 31.485 31.700 -1.149 0.000 0.806 414 G N 1.131 109.893 108.800 -0.063 0.000 3.314 414 G HA2 0.127 4.088 3.960 0.000 0.000 0.238 414 G HA3 0.127 4.088 3.960 0.000 0.000 0.238 414 G C -0.259 174.835 174.900 0.324 0.000 1.184 414 G CA 0.054 45.249 45.100 0.157 0.000 0.806 414 G HN 0.502 nan 8.290 nan 0.000 0.536 415 c N 0.277 118.969 118.600 0.152 0.000 2.563 415 c HA 0.805 5.375 4.570 0.000 0.000 0.314 415 c C 0.808 174.614 174.090 -0.473 0.000 1.199 415 c CA -1.198 55.095 56.329 -0.059 0.000 1.564 415 c CB 0.939 43.372 42.510 -0.128 0.000 2.173 415 c HN 0.533 nan 8.230 nan 0.000 0.485 416 A N 4.724 127.073 122.820 -0.784 0.000 2.406 416 A HA 0.599 4.919 4.320 0.000 0.000 0.243 416 A C -2.121 175.349 177.584 -0.190 0.000 1.082 416 A CA -0.602 50.874 52.037 -0.935 0.000 0.786 416 A CB -0.346 18.363 19.000 -0.485 0.000 1.029 416 A HN 0.726 nan 8.150 nan 0.000 0.495 417 P HA 0.103 nan 4.420 nan 0.000 0.268 417 P C -0.287 177.057 177.300 0.073 0.000 1.208 417 P CA 0.433 63.527 63.100 -0.010 0.000 0.777 417 P CB -0.031 31.561 31.700 -0.179 0.000 0.875 418 F N -2.529 117.426 119.950 0.008 0.000 3.034 418 F HA -0.233 4.294 4.527 0.000 0.000 0.286 418 F C 0.979 176.767 175.800 -0.021 0.000 0.804 418 F CA 1.473 59.468 58.000 -0.008 0.000 1.161 418 F CB -2.672 36.323 39.000 -0.008 0.000 1.317 418 F HN 0.483 nan 8.300 nan 0.000 0.453 419 T N -2.819 111.771 114.554 0.060 0.000 2.916 419 T HA 0.626 4.976 4.350 0.000 0.000 0.292 419 T C -0.746 173.927 174.700 -0.044 0.000 1.064 419 T CA -1.096 61.011 62.100 0.012 0.000 1.011 419 T CB 2.879 71.744 68.868 -0.006 0.000 1.152 419 T HN 0.261 nan 8.240 nan 0.000 0.510 420 K N 0.842 121.208 120.400 -0.056 0.000 2.206 420 K HA 0.541 4.861 4.320 0.000 0.000 0.264 420 K C -0.576 175.937 176.600 -0.146 0.000 0.967 420 K CA -0.832 55.401 56.287 -0.090 0.000 0.844 420 K CB 0.771 33.231 32.500 -0.066 0.000 1.099 420 K HN 0.819 nan 8.250 nan 0.000 0.441 421 c N 3.765 122.261 118.600 -0.173 0.000 2.596 421 c HA 0.065 4.635 4.570 0.000 0.000 0.414 421 c C 1.680 175.602 174.090 -0.281 0.000 1.396 421 c CA -0.170 56.022 56.329 -0.229 0.000 1.698 421 c CB -0.420 41.968 42.510 -0.203 0.000 2.572 421 c HN 0.962 nan 8.230 nan 0.000 0.604 422 A N 3.514 126.041 122.820 -0.489 0.000 2.081 422 A HA 0.094 4.415 4.320 0.000 0.000 0.214 422 A C 0.808 178.106 177.584 -0.476 0.000 1.158 422 A CA 0.915 52.559 52.037 -0.655 0.000 0.724 422 A CB -0.178 17.911 19.000 -1.518 0.000 0.826 422 A HN 0.968 nan 8.150 nan 0.000 0.463 423 N N -2.059 116.413 118.700 -0.380 0.000 2.774 423 N HA 0.321 5.061 4.740 0.000 0.000 0.264 423 N C -0.194 175.196 175.510 -0.199 0.000 1.415 423 N CA -0.407 52.524 53.050 -0.198 0.000 0.815 423 N CB 0.383 38.827 38.487 -0.073 0.000 1.514 423 N HN -0.109 nan 8.380 nan 0.000 0.523 424 E N -0.310 119.750 120.200 -0.234 0.000 2.077 424 E HA -0.084 4.266 4.350 0.000 0.000 0.193 424 E C 0.253 176.597 176.600 -0.426 0.000 0.989 424 E CA 1.499 57.622 56.400 -0.463 0.000 0.800 424 E CB -0.095 29.193 29.700 -0.688 0.000 0.746 424 E HN 0.558 nan 8.360 nan 0.000 0.452 425 D N -0.632 119.600 120.400 -0.280 0.000 2.347 425 D HA -0.059 4.581 4.640 0.000 0.000 0.215 425 D C 0.238 176.442 176.300 -0.161 0.000 0.976 425 D CA 0.459 54.344 54.000 -0.192 0.000 0.884 425 D CB -0.021 40.706 40.800 -0.121 0.000 0.915 425 D HN 0.139 nan 8.370 nan 0.000 0.526 426 c N 1.441 119.937 118.600 -0.172 0.000 4.234 426 c HA -0.165 4.405 4.570 0.000 0.000 0.308 426 c C 1.868 175.890 174.090 -0.113 0.000 1.286 426 c CA 0.812 57.030 56.329 -0.185 0.000 2.102 426 c CB -2.538 39.827 42.510 -0.243 0.000 1.311 426 c HN 0.510 nan 8.230 nan 0.000 0.689 427 T N -1.553 112.989 114.554 -0.020 0.000 3.044 427 T HA 0.437 4.787 4.350 0.000 0.000 0.250 427 T C 0.250 175.083 174.700 0.221 0.000 1.081 427 T CA 0.866 63.017 62.100 0.085 0.000 1.040 427 T CB 0.024 68.960 68.868 0.114 0.000 0.962 427 T HN 1.608 nan 8.240 nan 0.000 0.506 428 F N -0.383 119.549 119.950 -0.029 0.000 2.715 428 F HA 0.774 5.301 4.527 0.000 0.000 0.318 428 F C -1.687 174.106 175.800 -0.012 0.000 1.141 428 F CA -1.862 56.133 58.000 -0.008 0.000 0.950 428 F CB 0.972 39.969 39.000 -0.005 0.000 1.374 428 F HN -0.053 nan 8.300 nan 0.000 0.477 429 c N 0.585 119.131 118.600 -0.090 0.000 2.802 429 c HA 0.909 5.479 4.570 0.000 0.000 0.307 429 c C 0.029 174.067 174.090 -0.085 0.000 1.222 429 c CA -0.146 56.097 56.329 -0.144 0.000 1.580 429 c CB 1.525 44.024 42.510 -0.019 0.000 2.119 429 c HN 1.075 nan 8.230 nan 0.000 0.479 430 T N -2.877 111.615 114.554 -0.103 0.000 2.883 430 T HA 0.589 4.939 4.350 0.000 0.000 0.284 430 T C -0.500 174.194 174.700 -0.011 0.000 1.041 430 T CA -0.252 61.830 62.100 -0.031 0.000 1.007 430 T CB 1.063 69.904 68.868 -0.044 0.000 1.220 430 T HN 0.802 nan 8.240 nan 0.000 0.552 431 D N 0.616 121.024 120.400 0.013 0.000 2.689 431 D HA -0.141 4.499 4.640 0.000 0.000 0.237 431 D C 0.615 176.936 176.300 0.034 0.000 1.148 431 D CA 0.833 54.848 54.000 0.025 0.000 0.656 431 D CB -1.357 39.455 40.800 0.020 0.000 1.050 431 D HN 0.822 nan 8.370 nan 0.000 0.426 432 I N 0.000 120.592 120.570 0.037 0.000 2.984 432 I HA 0.000 4.170 4.170 0.000 0.000 0.288 432 I CA 0.000 61.326 61.300 0.043 0.000 1.566 432 I CB 0.000 38.030 38.000 0.050 0.000 1.214 432 I HN 0.000 nan 8.210 nan 0.000 0.494