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 2z48_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 0.000 176.118 176.094 0.039 0.000 1.182 2 V CA 0.000 62.336 62.300 0.060 0.000 1.235 2 V CB 0.000 31.859 31.823 0.060 0.000 1.184 3 L N 1.417 122.653 121.223 0.022 0.000 2.479 3 L HA 0.525 4.867 4.340 0.003 0.000 0.270 3 L C 0.594 177.450 176.870 -0.024 0.000 1.236 3 L CA 0.131 54.974 54.840 0.005 0.000 0.823 3 L CB -0.125 41.931 42.059 -0.006 0.000 1.098 3 L HN 0.509 nan 8.230 nan 0.000 0.500 4 c N 2.051 120.636 118.600 -0.025 0.000 2.619 4 c HA 0.327 4.899 4.570 0.003 0.000 0.389 4 c C 1.905 175.925 174.090 -0.116 0.000 1.314 4 c CA 0.244 56.542 56.329 -0.051 0.000 1.678 4 c CB -1.161 41.333 42.510 -0.026 0.000 2.398 4 c HN 1.033 nan 8.230 nan 0.000 0.582 5 T N 1.159 115.586 114.554 -0.210 0.000 3.081 5 T HA 0.018 4.370 4.350 0.003 0.000 0.255 5 T C 0.636 175.182 174.700 -0.257 0.000 1.113 5 T CA 0.544 62.453 62.100 -0.318 0.000 1.082 5 T CB -0.324 68.133 68.868 -0.686 0.000 0.939 5 T HN 0.839 nan 8.240 nan 0.000 0.506 6 N N 1.311 119.894 118.700 -0.196 0.000 2.757 6 N HA 0.299 5.041 4.740 0.003 0.000 0.296 6 N C -3.336 172.068 175.510 -0.177 0.000 1.874 6 N CA -2.103 50.838 53.050 -0.181 0.000 0.885 6 N CB 0.843 39.261 38.487 -0.116 0.000 1.242 6 N HN 0.224 nan 8.380 nan 0.000 0.488 7 P HA 0.132 nan 4.420 nan 0.000 0.272 7 P C 0.567 177.800 177.300 -0.112 0.000 1.223 7 P CA -0.401 62.621 63.100 -0.130 0.000 0.784 7 P CB 1.932 33.611 31.700 -0.034 0.000 0.923 8 L N -0.100 121.177 121.223 0.090 0.000 2.537 8 L HA 0.321 4.663 4.340 0.003 0.000 0.224 8 L C 0.612 177.671 176.870 0.316 0.000 1.065 8 L CA 0.791 55.733 54.840 0.170 0.000 0.860 8 L CB 0.126 42.230 42.059 0.075 0.000 1.086 8 L HN 0.372 nan 8.230 nan 0.000 0.482 9 D N -0.743 119.820 120.400 0.272 0.000 2.769 9 D HA 0.448 5.090 4.640 0.003 0.000 0.219 9 D C -1.384 174.971 176.300 0.092 0.000 1.245 9 D CA -0.250 53.836 54.000 0.143 0.000 0.801 9 D CB 2.320 43.160 40.800 0.067 0.000 1.598 9 D HN -0.150 nan 8.370 nan 0.000 0.485 10 I N 2.017 122.586 120.570 -0.002 0.000 2.478 10 I HA 0.807 4.979 4.170 0.003 0.000 0.287 10 I C 0.659 176.748 176.117 -0.045 0.000 1.042 10 I CA -0.394 60.900 61.300 -0.010 0.000 1.067 10 I CB 1.899 39.900 38.000 0.002 0.000 1.233 10 I HN 0.491 nan 8.210 nan 0.000 0.431 11 G N 4.264 113.043 108.800 -0.035 0.000 2.325 11 G HA2 0.192 4.154 3.960 0.003 0.000 0.295 11 G HA3 0.192 4.154 3.960 0.003 0.000 0.295 11 G C -1.626 173.253 174.900 -0.035 0.000 1.274 11 G CA -0.862 44.214 45.100 -0.039 0.000 0.857 11 G HN 0.492 nan 8.290 nan 0.000 0.499 12 E N -0.247 119.930 120.200 -0.038 0.000 2.376 12 E HA 0.295 4.647 4.350 0.003 0.000 0.266 12 E C -0.582 175.975 176.600 -0.071 0.000 1.009 12 E CA -0.232 56.143 56.400 -0.042 0.000 0.902 12 E CB 1.641 31.315 29.700 -0.043 0.000 0.972 12 E HN 0.331 nan 8.360 nan 0.000 0.439 13 L N 4.636 125.831 121.223 -0.048 0.000 2.257 13 L HA 0.263 4.605 4.340 0.003 0.000 0.290 13 L C -0.519 176.323 176.870 -0.047 0.000 1.044 13 L CA 0.186 54.996 54.840 -0.049 0.000 0.810 13 L CB 0.405 42.451 42.059 -0.023 0.000 1.193 13 L HN 0.417 nan 8.230 nan 0.000 0.425 14 R N 2.704 123.078 120.500 -0.210 0.000 2.803 14 R HA 0.452 4.794 4.340 0.003 0.000 0.276 14 R C -0.629 175.658 176.300 -0.022 0.000 0.978 14 R CA -0.927 55.031 56.100 -0.237 0.000 0.939 14 R CB 1.970 31.881 30.300 -0.648 0.000 1.179 14 R HN 0.639 nan 8.270 nan 0.000 0.472 15 S N 1.420 117.161 115.700 0.068 0.000 2.510 15 S HA -0.014 4.458 4.470 0.003 0.000 0.279 15 S C 0.950 175.641 174.600 0.152 0.000 1.284 15 S CA -0.399 57.798 58.200 -0.004 0.000 1.059 15 S CB 0.175 63.361 63.200 -0.023 0.000 0.901 15 S HN 0.552 nan 8.310 nan 0.000 0.491 16 F N 5.429 125.383 119.950 0.006 0.000 2.161 16 F HA -0.042 4.487 4.527 0.003 0.000 0.300 16 F C 1.954 177.633 175.800 -0.201 0.000 1.089 16 F CA 1.991 59.967 58.000 -0.040 0.000 1.282 16 F CB -0.219 38.742 39.000 -0.066 0.000 1.010 16 F HN 0.638 nan 8.300 nan 0.000 0.485 17 K N 0.533 120.837 120.400 -0.160 0.000 1.980 17 K HA -0.109 4.213 4.320 0.003 0.000 0.208 17 K C 2.195 178.663 176.600 -0.220 0.000 1.043 17 K CA 2.207 58.355 56.287 -0.233 0.000 0.938 17 K CB -0.689 31.756 32.500 -0.092 0.000 0.724 17 K HN 0.284 nan 8.250 nan 0.000 0.438 18 S N -0.780 114.850 115.700 -0.116 0.000 2.511 18 S HA 0.177 4.649 4.470 0.003 0.000 0.214 18 S C 0.100 174.674 174.600 -0.042 0.000 0.997 18 S CA -0.105 58.048 58.200 -0.078 0.000 0.908 18 S CB 0.108 63.283 63.200 -0.042 0.000 0.803 18 S HN 0.292 nan 8.310 nan 0.000 0.504 19 K N -0.014 120.386 120.400 0.000 0.000 3.426 19 K HA -0.143 4.179 4.320 0.003 0.000 0.315 19 K C -0.376 176.258 176.600 0.056 0.000 1.293 19 K CA 0.961 57.306 56.287 0.097 0.000 0.955 19 K CB -2.158 30.418 32.500 0.127 0.000 1.238 19 K HN 0.541 nan 8.250 nan 0.000 0.441 20 Q N 0.081 119.898 119.800 0.029 0.000 2.454 20 Q HA 0.111 4.453 4.340 0.003 0.000 0.247 20 Q C 0.584 176.611 176.000 0.045 0.000 1.028 20 Q CA 0.132 55.953 55.803 0.031 0.000 0.910 20 Q CB 0.745 29.500 28.738 0.027 0.000 1.276 20 Q HN 0.239 nan 8.270 nan 0.000 0.489 21 c N 0.966 119.601 118.600 0.058 0.000 2.539 21 c HA 0.241 4.813 4.570 0.003 0.000 0.392 21 c C 0.449 174.599 174.090 0.100 0.000 1.269 21 c CA -0.699 55.669 56.329 0.064 0.000 2.250 21 c CB 0.461 43.013 42.510 0.069 0.000 2.584 21 c HN 0.462 nan 8.230 nan 0.000 0.589 22 V N 3.840 123.815 119.914 0.101 0.000 2.439 22 V HA 0.174 4.296 4.120 0.003 0.000 0.271 22 V C 0.036 176.166 176.094 0.060 0.000 1.040 22 V CA 0.495 62.853 62.300 0.096 0.000 1.002 22 V CB 0.824 32.713 31.823 0.111 0.000 1.000 22 V HN 0.922 nan 8.190 nan 0.000 0.477 23 D N 4.508 124.921 120.400 0.021 0.000 2.498 23 D HA 0.534 5.176 4.640 0.003 0.000 0.247 23 D C -0.627 175.620 176.300 -0.088 0.000 1.070 23 D CA -0.516 53.478 54.000 -0.010 0.000 0.842 23 D CB 1.518 42.337 40.800 0.032 0.000 1.361 23 D HN 0.414 nan 8.370 nan 0.000 0.484 24 I N 3.638 124.150 120.570 -0.097 0.000 2.353 24 I HA 0.216 4.388 4.170 0.003 0.000 0.293 24 I C 0.532 176.566 176.117 -0.138 0.000 0.992 24 I CA -1.259 59.968 61.300 -0.120 0.000 1.268 24 I CB 1.721 39.671 38.000 -0.083 0.000 1.387 24 I HN 0.332 nan 8.210 nan 0.000 0.478 25 V N 7.047 126.879 119.914 -0.137 0.000 2.814 25 V HA 0.423 4.545 4.120 0.003 0.000 0.307 25 V C 0.896 176.906 176.094 -0.140 0.000 1.089 25 V CA 0.801 63.007 62.300 -0.157 0.000 1.212 25 V CB -0.186 31.568 31.823 -0.114 0.000 0.912 25 V HN 1.138 nan 8.190 nan 0.000 0.497 26 G N 4.879 113.580 108.800 -0.164 0.000 2.569 26 G HA2 -0.295 3.667 3.960 0.003 0.000 0.259 26 G HA3 -0.295 3.667 3.960 0.003 0.000 0.259 26 G C 0.236 175.064 174.900 -0.120 0.000 1.263 26 G CA 0.676 45.700 45.100 -0.127 0.000 0.928 26 G HN 2.351 nan 8.290 nan 0.000 0.572 27 N N -0.694 117.951 118.700 -0.092 0.000 2.167 27 N HA 0.097 4.839 4.740 0.003 0.000 0.234 27 N C 1.167 176.631 175.510 -0.077 0.000 1.312 27 N CA 0.697 53.700 53.050 -0.080 0.000 0.861 27 N CB 0.508 38.954 38.487 -0.068 0.000 1.217 27 N HN 0.730 nan 8.380 nan 0.000 0.504 28 Q N -0.109 119.639 119.800 -0.087 0.000 2.282 28 Q HA 0.261 4.602 4.340 0.003 0.000 0.206 28 Q C 0.241 176.159 176.000 -0.137 0.000 0.878 28 Q CA 0.434 56.174 55.803 -0.105 0.000 0.944 28 Q CB 0.607 29.281 28.738 -0.106 0.000 1.100 28 Q HN 0.516 nan 8.270 nan 0.000 0.509 29 G N 1.979 110.715 108.800 -0.108 0.000 2.141 29 G HA2 -0.253 3.709 3.960 0.003 0.000 0.242 29 G HA3 -0.253 3.709 3.960 0.003 0.000 0.242 29 G C 0.094 174.935 174.900 -0.099 0.000 0.982 29 G CA 0.393 45.436 45.100 -0.096 0.000 0.662 29 G HN 0.401 nan 8.290 nan 0.000 0.527 30 S N -1.106 114.540 115.700 -0.090 0.000 2.549 30 S HA 1.038 5.510 4.470 0.003 0.000 0.280 30 S C 0.214 174.827 174.600 0.022 0.000 1.109 30 S CA 0.289 58.507 58.200 0.030 0.000 0.905 30 S CB 2.882 66.074 63.200 -0.014 0.000 1.081 30 S HN 2.377 nan 8.310 nan 0.000 0.477 31 G N 1.694 110.525 108.800 0.051 0.000 2.331 31 G HA2 0.092 4.054 3.960 0.003 0.000 0.402 31 G HA3 0.092 4.054 3.960 0.003 0.000 0.402 31 G C -1.010 173.865 174.900 -0.042 0.000 1.275 31 G CA -0.787 44.313 45.100 -0.000 0.000 1.003 31 G HN 0.981 nan 8.290 nan 0.000 0.500 32 N N -0.701 117.968 118.700 -0.052 0.000 2.374 32 N HA 0.406 5.148 4.740 0.003 0.000 0.241 32 N C 0.137 175.574 175.510 -0.120 0.000 1.262 32 N CA 0.302 53.308 53.050 -0.074 0.000 0.880 32 N CB 0.189 38.645 38.487 -0.052 0.000 1.105 32 N HN 0.554 nan 8.380 nan 0.000 0.438 33 I N 1.373 121.848 120.570 -0.158 0.000 2.433 33 I HA 0.639 4.811 4.170 0.003 0.000 0.292 33 I C -0.052 175.990 176.117 -0.124 0.000 1.001 33 I CA -0.534 60.636 61.300 -0.215 0.000 1.119 33 I CB 1.485 39.220 38.000 -0.440 0.000 1.289 33 I HN 0.612 nan 8.210 nan 0.000 0.438 34 A N 3.329 126.106 122.820 -0.072 0.000 2.557 34 A HA 0.757 5.079 4.320 0.003 0.000 0.292 34 A C -0.419 177.197 177.584 0.053 0.000 1.139 34 A CA -0.595 51.442 52.037 0.001 0.000 0.665 34 A CB 1.357 20.369 19.000 0.020 0.000 1.285 34 A HN 0.624 nan 8.150 nan 0.000 0.433 35 T N -1.779 112.830 114.554 0.093 0.000 2.899 35 T HA 0.611 4.962 4.350 0.003 0.000 0.295 35 T C -0.567 174.256 174.700 0.205 0.000 1.033 35 T CA 0.134 62.309 62.100 0.124 0.000 1.084 35 T CB 0.784 69.709 68.868 0.095 0.000 0.979 35 T HN 1.171 nan 8.240 nan 0.000 0.532 36 Y N -0.597 119.710 120.300 0.011 0.000 2.656 36 Y HA 0.319 4.871 4.550 0.003 0.000 0.334 36 Y C -1.030 174.876 175.900 0.010 0.000 1.179 36 Y CA -1.213 56.890 58.100 0.006 0.000 1.050 36 Y CB 1.495 39.953 38.460 -0.002 0.000 1.308 36 Y HN 0.730 nan 8.280 nan 0.000 0.456 37 D N 1.588 121.816 120.400 -0.287 0.000 2.525 37 D HA 0.043 4.685 4.640 0.003 0.000 0.235 37 D C -0.403 175.954 176.300 0.095 0.000 1.137 37 D CA 0.609 54.543 54.000 -0.109 0.000 0.868 37 D CB 0.361 41.040 40.800 -0.202 0.000 1.180 37 D HN 0.480 nan 8.370 nan 0.000 0.465 38 c N 2.714 121.354 118.600 0.067 0.000 2.651 38 c HA 0.091 4.663 4.570 0.003 0.000 0.410 38 c C 1.304 175.442 174.090 0.079 0.000 1.372 38 c CA -0.409 55.967 56.329 0.077 0.000 1.707 38 c CB -0.613 41.927 42.510 0.049 0.000 2.501 38 c HN 0.590 nan 8.230 nan 0.000 0.598 39 D N 0.048 120.499 120.400 0.086 0.000 2.503 39 D HA 0.225 4.867 4.640 0.003 0.000 0.218 39 D C 1.318 177.635 176.300 0.028 0.000 1.183 39 D CA 0.461 54.499 54.000 0.064 0.000 0.827 39 D CB -0.257 40.603 40.800 0.101 0.000 1.034 39 D HN 0.854 nan 8.370 nan 0.000 0.510 40 G N 0.477 109.291 108.800 0.024 0.000 2.162 40 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 40 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 40 G C 0.061 174.959 174.900 -0.002 0.000 0.976 40 G CA 0.463 45.568 45.100 0.010 0.000 0.655 40 G HN 0.407 nan 8.290 nan 0.000 0.533 41 L N 0.932 122.153 121.223 -0.004 0.000 2.439 41 L HA 0.433 4.775 4.340 0.003 0.000 0.261 41 L C 2.217 179.076 176.870 -0.018 0.000 1.153 41 L CA 0.053 54.883 54.840 -0.017 0.000 0.808 41 L CB 1.173 43.217 42.059 -0.026 0.000 1.126 41 L HN 0.298 nan 8.230 nan 0.000 0.460 42 S N -0.676 115.009 115.700 -0.026 0.000 2.442 42 S HA -0.178 4.294 4.470 0.003 0.000 0.236 42 S C 1.267 175.857 174.600 -0.016 0.000 1.007 42 S CA 0.972 59.158 58.200 -0.023 0.000 0.965 42 S CB -0.407 62.774 63.200 -0.032 0.000 0.773 42 S HN 0.853 nan 8.310 nan 0.000 0.504 43 D N 1.186 121.574 120.400 -0.021 0.000 2.264 43 D HA -0.166 4.476 4.640 0.003 0.000 0.208 43 D C 1.660 177.968 176.300 0.013 0.000 0.966 43 D CA 0.834 54.827 54.000 -0.011 0.000 0.864 43 D CB -0.579 40.202 40.800 -0.033 0.000 0.933 43 D HN 0.544 nan 8.370 nan 0.000 0.499 44 Q N -0.556 119.249 119.800 0.007 0.000 2.403 44 Q HA 0.051 4.393 4.340 0.003 0.000 0.203 44 Q C 0.166 176.175 176.000 0.015 0.000 0.932 44 Q CA 0.075 55.891 55.803 0.022 0.000 0.945 44 Q CB 0.407 29.159 28.738 0.023 0.000 1.045 44 Q HN 0.223 nan 8.270 nan 0.000 0.511 45 Q N 1.300 121.103 119.800 0.006 0.000 2.472 45 Q HA 0.141 4.483 4.340 0.003 0.000 0.227 45 Q C -0.393 175.608 176.000 0.001 0.000 1.156 45 Q CA 0.145 55.946 55.803 -0.003 0.000 0.924 45 Q CB 0.421 29.154 28.738 -0.009 0.000 1.354 45 Q HN 0.193 nan 8.270 nan 0.000 0.525 46 I N 3.140 123.703 120.570 -0.011 0.000 2.519 46 I HA 0.261 4.433 4.170 0.003 0.000 0.287 46 I C 0.652 176.732 176.117 -0.063 0.000 1.047 46 I CA -0.647 60.624 61.300 -0.048 0.000 1.381 46 I CB 0.607 38.549 38.000 -0.096 0.000 1.417 46 I HN 0.381 nan 8.210 nan 0.000 0.540 47 I N 6.136 126.658 120.570 -0.080 0.000 2.355 47 I HA 0.271 4.443 4.170 0.003 0.000 0.288 47 I C -0.216 175.848 176.117 -0.087 0.000 0.999 47 I CA -0.604 60.675 61.300 -0.035 0.000 1.163 47 I CB 1.406 39.410 38.000 0.006 0.000 1.316 47 I HN 0.197 nan 8.210 nan 0.000 0.454 48 I N 5.716 126.256 120.570 -0.051 0.000 2.308 48 I HA 0.095 4.267 4.170 0.003 0.000 0.293 48 I C 0.334 176.443 176.117 -0.014 0.000 1.078 48 I CA -0.147 61.113 61.300 -0.066 0.000 1.292 48 I CB 0.676 38.652 38.000 -0.039 0.000 1.423 48 I HN 0.597 nan 8.210 nan 0.000 0.493 49 c N 5.274 123.858 118.600 -0.026 0.000 2.463 49 c HA 0.480 5.052 4.570 0.003 0.000 0.380 49 c C 1.987 176.074 174.090 -0.005 0.000 1.264 49 c CA -0.217 56.104 56.329 -0.012 0.000 2.161 49 c CB 0.613 43.118 42.510 -0.008 0.000 2.515 49 c HN 1.007 nan 8.230 nan 0.000 0.565 50 G N 2.866 111.654 108.800 -0.019 0.000 2.470 50 G HA2 -0.186 3.776 3.960 0.003 0.000 0.220 50 G HA3 -0.186 3.776 3.960 0.003 0.000 0.220 50 G C 0.999 175.899 174.900 -0.001 0.000 1.121 50 G CA 1.230 46.321 45.100 -0.016 0.000 0.766 50 G HN 0.952 nan 8.290 nan 0.000 0.553 51 D N -0.902 119.500 120.400 0.004 0.000 2.349 51 D HA 0.221 4.863 4.640 0.003 0.000 0.224 51 D C 1.726 178.036 176.300 0.017 0.000 1.029 51 D CA 0.785 54.791 54.000 0.010 0.000 0.879 51 D CB -0.401 40.405 40.800 0.010 0.000 0.906 51 D HN 0.461 nan 8.370 nan 0.000 0.528 52 G N -0.163 108.658 108.800 0.034 0.000 2.232 52 G HA2 -0.261 3.701 3.960 0.003 0.000 0.226 52 G HA3 -0.261 3.701 3.960 0.003 0.000 0.226 52 G C 0.555 175.541 174.900 0.144 0.000 0.996 52 G CA 0.340 45.482 45.100 0.070 0.000 0.626 52 G HN 0.793 nan 8.290 nan 0.000 0.509 53 T N -0.518 114.099 114.554 0.105 0.000 2.828 53 T HA 0.680 5.032 4.350 0.003 0.000 0.290 53 T C 0.254 174.989 174.700 0.058 0.000 1.019 53 T CA -0.285 61.906 62.100 0.152 0.000 1.031 53 T CB 1.916 70.837 68.868 0.088 0.000 1.001 53 T HN 0.595 nan 8.240 nan 0.000 0.531 54 I N 1.970 122.526 120.570 -0.023 0.000 2.410 54 I HA 0.464 4.636 4.170 0.003 0.000 0.286 54 I C 0.580 176.530 176.117 -0.279 0.000 1.009 54 I CA -0.903 60.166 61.300 -0.384 0.000 1.111 54 I CB 1.554 38.940 38.000 -1.025 0.000 1.262 54 I HN 0.646 nan 8.210 nan 0.000 0.443 55 R N 4.230 124.626 120.500 -0.174 0.000 3.151 55 R HA 0.665 5.007 4.340 0.003 0.000 0.231 55 R C -0.998 175.308 176.300 0.009 0.000 1.511 55 R CA -1.136 54.965 56.100 0.002 0.000 1.047 55 R CB 1.347 31.671 30.300 0.041 0.000 1.565 55 R HN 0.740 nan 8.270 nan 0.000 0.513 56 N N -1.655 117.084 118.700 0.065 0.000 2.732 56 N HA 0.119 4.861 4.740 0.003 0.000 0.259 56 N C -0.366 175.162 175.510 0.030 0.000 1.402 56 N CA -0.754 52.328 53.050 0.054 0.000 0.829 56 N CB 1.361 39.906 38.487 0.097 0.000 1.495 56 N HN 0.328 nan 8.380 nan 0.000 0.511 57 E N -0.212 119.997 120.200 0.015 0.000 2.371 57 E HA 0.046 4.398 4.350 0.003 0.000 0.194 57 E C 1.283 177.873 176.600 -0.016 0.000 1.012 57 E CA 0.725 57.126 56.400 0.002 0.000 0.860 57 E CB -0.045 29.654 29.700 -0.002 0.000 0.811 57 E HN 0.672 nan 8.360 nan 0.000 0.502 58 A N 1.093 123.899 122.820 -0.024 0.000 1.930 58 A HA -0.001 4.321 4.320 0.003 0.000 0.215 58 A C 1.440 178.979 177.584 -0.075 0.000 1.176 58 A CA 0.649 52.655 52.037 -0.050 0.000 0.632 58 A CB 0.181 19.146 19.000 -0.058 0.000 0.819 58 A HN 0.042 nan 8.150 nan 0.000 0.445 59 R N -1.328 119.126 120.500 -0.076 0.000 2.626 59 R HA 0.268 4.610 4.340 0.003 0.000 0.274 59 R C -1.422 174.865 176.300 -0.023 0.000 1.031 59 R CA -0.609 55.415 56.100 -0.126 0.000 0.898 59 R CB 0.813 30.912 30.300 -0.336 0.000 1.222 59 R HN 0.142 nan 8.270 nan 0.000 0.455 60 N N 2.687 121.405 118.700 0.030 0.000 3.210 60 N HA 0.068 4.810 4.740 0.003 0.000 0.314 60 N C -1.466 174.238 175.510 0.325 0.000 1.291 60 N CA 0.450 53.579 53.050 0.132 0.000 1.202 60 N CB -0.253 38.294 38.487 0.101 0.000 1.475 60 N HN 0.398 nan 8.380 nan 0.000 0.554 61 Y N -0.768 119.560 120.300 0.048 0.000 2.567 61 Y HA 0.493 5.045 4.550 0.004 0.000 0.333 61 Y C 0.088 176.053 175.900 0.109 0.000 1.106 61 Y CA -1.435 56.705 58.100 0.066 0.000 1.157 61 Y CB 1.506 40.001 38.460 0.058 0.000 1.277 61 Y HN 0.046 nan 8.280 nan 0.000 0.490 62 c N 2.164 120.904 118.600 0.234 0.000 2.417 62 c HA 0.382 4.954 4.570 0.003 0.000 0.324 62 c C -0.360 173.952 174.090 0.369 0.000 1.240 62 c CA -1.130 55.347 56.329 0.248 0.000 1.632 62 c CB -0.038 42.565 42.510 0.154 0.000 2.241 62 c HN 0.630 nan 8.230 nan 0.000 0.499 63 F N 2.513 122.526 119.950 0.106 0.000 2.590 63 F HA 0.209 4.737 4.527 0.003 0.000 0.389 63 F C 1.015 177.009 175.800 0.324 0.000 1.049 63 F CA 0.695 58.764 58.000 0.115 0.000 1.199 63 F CB 0.564 39.490 39.000 -0.124 0.000 1.058 63 F HN 0.512 nan 8.300 nan 0.000 0.556 64 T N 5.196 119.962 114.554 0.352 0.000 2.991 64 T HA 0.262 4.614 4.350 0.003 0.000 0.303 64 T C -2.736 172.077 174.700 0.188 0.000 1.015 64 T CA -1.495 60.756 62.100 0.252 0.000 1.007 64 T CB 2.012 70.943 68.868 0.105 0.000 1.034 64 T HN 0.162 nan 8.240 nan 0.000 0.446 65 P HA 0.261 nan 4.420 nan 0.000 0.276 65 P C -0.649 176.680 177.300 0.048 0.000 1.230 65 P CA -0.304 62.862 63.100 0.110 0.000 0.776 65 P CB 0.631 32.373 31.700 0.069 0.000 0.888 66 D N 2.436 122.860 120.400 0.040 0.000 2.563 66 D HA 0.415 5.057 4.640 0.003 0.000 0.222 66 D C 0.781 177.090 176.300 0.014 0.000 1.145 66 D CA 0.546 54.557 54.000 0.019 0.000 1.001 66 D CB -0.819 39.990 40.800 0.016 0.000 1.049 66 D HN 0.662 nan 8.370 nan 0.000 0.515 67 G N 1.318 110.121 108.800 0.005 0.000 2.566 67 G HA2 -0.038 3.924 3.960 0.003 0.000 0.599 67 G HA3 -0.038 3.924 3.960 0.003 0.000 0.599 67 G C -0.159 174.738 174.900 -0.005 0.000 1.292 67 G CA -0.335 44.765 45.100 -0.001 0.000 0.922 67 G HN 0.696 nan 8.290 nan 0.000 0.514 68 S N -0.306 115.390 115.700 -0.008 0.000 2.681 68 S HA 0.895 5.367 4.470 0.003 0.000 0.270 68 S C 1.409 176.007 174.600 -0.003 0.000 1.209 68 S CA 0.819 59.010 58.200 -0.014 0.000 0.988 68 S CB 1.207 64.396 63.200 -0.019 0.000 1.006 68 S HN 2.934 nan 8.310 nan 0.000 0.558 69 G N 1.374 110.168 108.800 -0.011 0.000 2.569 69 G HA2 -0.243 3.719 3.960 0.003 0.000 0.259 69 G HA3 -0.243 3.719 3.960 0.003 0.000 0.259 69 G C -0.592 174.318 174.900 0.015 0.000 1.263 69 G CA -0.152 44.944 45.100 -0.007 0.000 0.928 69 G HN 0.903 nan 8.290 nan 0.000 0.572 70 N N 2.183 120.902 118.700 0.032 0.000 2.671 70 N HA 0.491 5.233 4.740 0.003 0.000 0.274 70 N C 0.568 176.145 175.510 0.111 0.000 1.188 70 N CA 0.901 54.011 53.050 0.099 0.000 1.065 70 N CB 0.354 38.937 38.487 0.161 0.000 1.415 70 N HN 1.001 nan 8.380 nan 0.000 0.511 71 A N 1.477 124.353 122.820 0.094 0.000 2.281 71 A HA 0.423 4.745 4.320 0.003 0.000 0.329 71 A C 0.503 178.137 177.584 0.084 0.000 1.122 71 A CA -0.753 51.329 52.037 0.075 0.000 0.850 71 A CB 0.801 19.833 19.000 0.052 0.000 1.207 71 A HN 0.478 nan 8.150 nan 0.000 0.495 72 N N -0.563 118.172 118.700 0.059 0.000 2.453 72 N HA 0.336 5.078 4.740 0.003 0.000 0.253 72 N C -0.867 174.672 175.510 0.048 0.000 1.252 72 N CA 0.273 53.350 53.050 0.045 0.000 0.917 72 N CB 0.713 39.214 38.487 0.023 0.000 1.117 72 N HN 0.297 nan 8.380 nan 0.000 0.442 73 V N 4.104 124.033 119.914 0.024 0.000 2.459 73 V HA 0.473 4.595 4.120 0.003 0.000 0.295 73 V C 0.072 176.116 176.094 -0.084 0.000 1.029 73 V CA -0.460 61.844 62.300 0.007 0.000 0.874 73 V CB 1.200 33.029 31.823 0.009 0.000 0.985 73 V HN 0.677 nan 8.190 nan 0.000 0.438 74 M N 2.222 121.780 119.600 -0.070 0.000 2.691 74 M HA 0.464 4.946 4.480 0.003 0.000 0.293 74 M C -0.325 175.915 176.300 -0.099 0.000 1.259 74 M CA -0.627 54.613 55.300 -0.100 0.000 0.827 74 M CB 2.272 34.851 32.600 -0.034 0.000 1.753 74 M HN 0.501 nan 8.290 nan 0.000 0.465 75 S N 0.977 116.633 115.700 -0.072 0.000 2.430 75 S HA 0.553 5.025 4.470 0.003 0.000 0.289 75 S C -0.847 173.861 174.600 0.180 0.000 1.143 75 S CA -0.233 58.010 58.200 0.071 0.000 1.067 75 S CB 0.152 63.410 63.200 0.097 0.000 0.964 75 S HN 0.613 nan 8.310 nan 0.000 0.485 76 S N 5.127 120.859 115.700 0.054 0.000 2.627 76 S HA 0.605 5.077 4.470 0.003 0.000 0.283 76 S C -2.942 171.205 174.600 -0.756 0.000 1.127 76 S CA -1.246 56.801 58.200 -0.255 0.000 0.863 76 S CB 1.646 64.766 63.200 -0.132 0.000 1.121 76 S HN 0.478 nan 8.310 nan 0.000 0.479 77 P HA 0.099 nan 4.420 nan 0.000 0.264 77 P C -0.804 176.284 177.300 -0.353 0.000 1.183 77 P CA -0.127 62.417 63.100 -0.926 0.000 0.763 77 P CB -0.114 31.279 31.700 -0.513 0.000 0.807 78 c N 3.521 122.009 118.600 -0.187 0.000 2.629 78 c HA 0.132 4.704 4.570 0.003 0.000 0.410 78 c C 0.884 174.930 174.090 -0.072 0.000 1.339 78 c CA 0.094 56.380 56.329 -0.071 0.000 1.810 78 c CB -0.909 41.596 42.510 -0.008 0.000 2.549 78 c HN 0.509 nan 8.230 nan 0.000 0.589 79 T N 5.509 120.022 114.554 -0.068 0.000 2.737 79 T HA 0.249 4.601 4.350 0.003 0.000 0.296 79 T C 1.078 175.717 174.700 -0.102 0.000 0.922 79 T CA -0.078 61.984 62.100 -0.064 0.000 1.079 79 T CB 0.375 69.212 68.868 -0.051 0.000 0.892 79 T HN 0.500 nan 8.240 nan 0.000 0.514 80 L N 2.010 123.142 121.223 -0.152 0.000 2.470 80 L HA 0.333 4.674 4.340 0.003 0.000 0.219 80 L C -0.187 176.353 176.870 -0.551 0.000 1.071 80 L CA 0.258 54.869 54.840 -0.381 0.000 0.850 80 L CB 0.138 41.885 42.059 -0.520 0.000 1.040 80 L HN 0.566 nan 8.230 nan 0.000 0.475 81 Y N 0.146 120.430 120.300 -0.026 0.000 2.425 81 Y HA 0.325 4.876 4.550 0.003 0.000 0.344 81 Y C -1.326 174.556 175.900 -0.030 0.000 0.969 81 Y CA -1.750 56.332 58.100 -0.030 0.000 1.052 81 Y CB 1.037 39.481 38.460 -0.028 0.000 1.215 81 Y HN -0.182 nan 8.280 nan 0.000 0.451 82 P HA -0.082 nan 4.420 nan 0.000 0.223 82 P C -0.646 176.699 177.300 0.075 0.000 1.151 82 P CA 1.146 64.338 63.100 0.152 0.000 0.787 82 P CB 0.743 32.483 31.700 0.067 0.000 0.788 83 E N -1.257 118.931 120.200 -0.020 0.000 2.429 83 E HA 0.366 4.718 4.350 0.003 0.000 0.280 83 E C -1.013 175.526 176.600 -0.101 0.000 1.068 83 E CA -1.037 55.312 56.400 -0.085 0.000 0.837 83 E CB 0.460 30.128 29.700 -0.053 0.000 1.357 83 E HN -0.184 nan 8.360 nan 0.000 0.455 84 I N 2.483 122.986 120.570 -0.112 0.000 2.587 84 I HA 0.138 4.310 4.170 0.003 0.000 0.284 84 I C -1.816 174.256 176.117 -0.076 0.000 1.134 84 I CA -1.493 59.751 61.300 -0.092 0.000 1.410 84 I CB 0.081 38.035 38.000 -0.078 0.000 1.392 84 I HN 0.326 nan 8.210 nan 0.000 0.545 85 P HA 0.047 nan 4.420 nan 0.000 0.271 85 P C 0.616 177.854 177.300 -0.103 0.000 1.218 85 P CA -0.356 62.698 63.100 -0.078 0.000 0.780 85 P CB 0.940 32.596 31.700 -0.073 0.000 0.901 86 S N 0.947 116.582 115.700 -0.108 0.000 2.419 86 S HA -0.173 4.299 4.470 0.003 0.000 0.235 86 S C 1.755 176.223 174.600 -0.221 0.000 1.019 86 S CA 1.480 59.594 58.200 -0.142 0.000 0.982 86 S CB -1.445 61.685 63.200 -0.116 0.000 0.789 86 S HN 0.592 nan 8.310 nan 0.000 0.490 87 S N 1.079 116.660 115.700 -0.199 0.000 2.447 87 S HA -0.021 4.451 4.470 0.003 0.000 0.233 87 S C 1.622 176.024 174.600 -0.329 0.000 1.006 87 S CA 0.561 58.608 58.200 -0.256 0.000 0.957 87 S CB -0.504 62.602 63.200 -0.156 0.000 0.773 87 S HN 0.679 nan 8.310 nan 0.000 0.507 88 Q N 0.285 119.946 119.800 -0.231 0.000 2.220 88 Q HA 0.299 4.641 4.340 0.003 0.000 0.205 88 Q C -0.206 175.690 176.000 -0.174 0.000 0.865 88 Q CA -0.121 55.603 55.803 -0.131 0.000 0.960 88 Q CB 0.474 29.206 28.738 -0.010 0.000 1.097 88 Q HN 0.491 nan 8.270 nan 0.000 0.493 89 R N -0.464 119.797 120.500 -0.397 0.000 2.711 89 R HA 0.494 4.836 4.340 0.003 0.000 0.284 89 R C -1.478 174.524 176.300 -0.496 0.000 0.968 89 R CA -0.392 55.548 56.100 -0.266 0.000 0.924 89 R CB 1.269 31.487 30.300 -0.136 0.000 1.162 89 R HN -0.031 nan 8.270 nan 0.000 0.465 90 W N 1.680 122.961 121.300 -0.032 0.000 3.022 90 W HA 0.457 5.119 4.660 0.003 0.000 0.335 90 W C -0.252 176.249 176.519 -0.029 0.000 1.133 90 W CA -0.844 56.481 57.345 -0.032 0.000 1.219 90 W CB 1.283 30.712 29.460 -0.051 0.000 1.409 90 W HN 0.491 nan 8.180 nan 0.000 0.507 91 R N 0.619 121.239 120.500 0.201 0.000 2.892 91 R HA 0.699 5.041 4.340 0.003 0.000 0.265 91 R C -0.775 175.595 176.300 0.117 0.000 1.025 91 R CA -1.126 55.045 56.100 0.119 0.000 0.982 91 R CB 1.594 31.933 30.300 0.065 0.000 1.185 91 R HN 0.504 nan 8.270 nan 0.000 0.484 92 Q N 0.217 120.066 119.800 0.082 0.000 2.261 92 Q HA 0.320 4.662 4.340 0.003 0.000 0.252 92 Q C -0.010 176.025 176.000 0.058 0.000 0.915 92 Q CA -0.328 55.519 55.803 0.073 0.000 0.915 92 Q CB 1.973 30.753 28.738 0.070 0.000 1.204 92 Q HN 0.850 nan 8.270 nan 0.000 0.421 93 G N 1.924 110.749 108.800 0.042 0.000 3.227 93 G HA2 0.267 4.229 3.960 0.003 0.000 0.171 93 G HA3 0.267 4.229 3.960 0.003 0.000 0.171 93 G C -0.277 174.649 174.900 0.043 0.000 1.463 93 G CA -0.597 44.519 45.100 0.026 0.000 1.016 93 G HN 0.460 nan 8.290 nan 0.000 0.594 94 R N 0.163 120.690 120.500 0.044 0.000 2.679 94 R HA 0.374 4.716 4.340 0.003 0.000 0.269 94 R C 0.447 176.888 176.300 0.235 0.000 1.076 94 R CA -0.061 56.120 56.100 0.134 0.000 1.160 94 R CB 0.609 31.022 30.300 0.189 0.000 1.054 94 R HN 0.610 nan 8.270 nan 0.000 0.507 95 R N 0.988 121.607 120.500 0.197 0.000 2.778 95 R HA 0.472 4.814 4.340 0.003 0.000 0.277 95 R C -1.102 175.210 176.300 0.020 0.000 0.977 95 R CA -0.901 55.293 56.100 0.156 0.000 0.950 95 R CB 1.660 32.015 30.300 0.091 0.000 1.165 95 R HN 0.432 nan 8.270 nan 0.000 0.474 96 K N 1.658 121.994 120.400 -0.106 0.000 2.507 96 K HA 0.252 4.574 4.320 0.003 0.000 0.251 96 K C -1.116 175.415 176.600 -0.114 0.000 0.943 96 K CA -0.778 55.322 56.287 -0.311 0.000 0.794 96 K CB 2.572 34.494 32.500 -0.963 0.000 1.188 96 K HN 0.874 nan 8.250 nan 0.000 0.428 97 T N -0.177 114.378 114.554 0.001 0.000 2.895 97 T HA 0.778 5.130 4.350 0.003 0.000 0.283 97 T C -0.362 174.487 174.700 0.248 0.000 1.014 97 T CA -0.696 61.456 62.100 0.087 0.000 1.037 97 T CB 0.478 69.358 68.868 0.019 0.000 1.006 97 T HN 0.512 nan 8.240 nan 0.000 0.468 98 F N -1.288 118.673 119.950 0.019 0.000 2.686 98 F HA 0.705 5.234 4.527 0.003 0.000 0.311 98 F C -1.141 174.632 175.800 -0.045 0.000 1.128 98 F CA -1.096 56.916 58.000 0.020 0.000 0.946 98 F CB 1.123 40.177 39.000 0.090 0.000 1.336 98 F HN 0.540 nan 8.300 nan 0.000 0.457 99 T N 2.304 116.797 114.554 -0.101 0.000 2.749 99 T HA 0.346 4.698 4.350 0.003 0.000 0.287 99 T C -0.627 174.012 174.700 -0.101 0.000 0.970 99 T CA -0.455 61.521 62.100 -0.206 0.000 0.980 99 T CB 0.728 69.556 68.868 -0.066 0.000 0.924 99 T HN 0.738 nan 8.240 nan 0.000 0.456 100 D N 2.373 122.619 120.400 -0.256 0.000 2.433 100 D HA 0.121 4.763 4.640 0.003 0.000 0.255 100 D C 1.008 177.338 176.300 0.050 0.000 1.226 100 D CA -0.724 53.295 54.000 0.032 0.000 1.015 100 D CB 0.497 41.309 40.800 0.019 0.000 1.091 100 D HN 0.102 nan 8.370 nan 0.000 0.527 101 N N -0.883 117.866 118.700 0.082 0.000 2.381 101 N HA -0.012 4.730 4.740 0.003 0.000 0.182 101 N C 1.671 177.202 175.510 0.034 0.000 1.025 101 N CA 1.149 54.228 53.050 0.048 0.000 0.888 101 N CB -0.331 38.183 38.487 0.045 0.000 0.965 101 N HN 0.710 nan 8.380 nan 0.000 0.438 102 G N -0.778 108.044 108.800 0.038 0.000 2.920 102 G HA2 0.239 4.201 3.960 0.003 0.000 0.208 102 G HA3 0.239 4.201 3.960 0.003 0.000 0.208 102 G C 0.953 175.866 174.900 0.021 0.000 1.159 102 G CA 0.423 45.546 45.100 0.038 0.000 0.784 102 G HN 0.412 nan 8.290 nan 0.000 0.535 103 G N -0.284 108.515 108.800 -0.002 0.000 2.136 103 G HA2 -0.234 3.728 3.960 0.003 0.000 0.242 103 G HA3 -0.234 3.728 3.960 0.003 0.000 0.242 103 G C 0.152 175.023 174.900 -0.048 0.000 0.989 103 G CA 0.060 45.150 45.100 -0.018 0.000 0.682 103 G HN 0.288 nan 8.290 nan 0.000 0.522 104 I N 0.982 121.504 120.570 -0.080 0.000 2.385 104 I HA 0.357 4.529 4.170 0.003 0.000 0.294 104 I C 0.312 176.298 176.117 -0.217 0.000 0.988 104 I CA -1.376 59.859 61.300 -0.109 0.000 1.265 104 I CB 1.310 39.264 38.000 -0.076 0.000 1.388 104 I HN 0.003 nan 8.210 nan 0.000 0.480 105 E N 5.994 126.084 120.200 -0.183 0.000 2.299 105 E HA 0.137 4.489 4.350 0.003 0.000 0.272 105 E C -0.193 176.227 176.600 -0.299 0.000 1.043 105 E CA -0.160 56.097 56.400 -0.238 0.000 0.895 105 E CB 0.758 30.381 29.700 -0.129 0.000 1.011 105 E HN 0.356 nan 8.360 nan 0.000 0.432 106 Q N 0.962 120.438 119.800 -0.540 0.000 2.297 106 Q HA 0.564 4.906 4.340 0.003 0.000 0.268 106 Q C -0.527 175.330 176.000 -0.238 0.000 1.045 106 Q CA -1.063 54.456 55.803 -0.474 0.000 0.861 106 Q CB 2.421 30.560 28.738 -0.998 0.000 1.344 106 Q HN 0.181 nan 8.270 nan 0.000 0.452 107 V N 0.754 120.656 119.914 -0.020 0.000 2.443 107 V HA 0.648 4.770 4.120 0.003 0.000 0.293 107 V C -0.594 175.627 176.094 0.213 0.000 1.021 107 V CA -0.770 61.578 62.300 0.080 0.000 0.848 107 V CB 1.367 33.233 31.823 0.070 0.000 0.998 107 V HN 0.832 nan 8.190 nan 0.000 0.424 108 A N 3.823 126.777 122.820 0.222 0.000 2.325 108 A HA 0.992 5.314 4.320 0.003 0.000 0.333 108 A C 0.163 177.900 177.584 0.255 0.000 1.155 108 A CA -0.223 51.998 52.037 0.306 0.000 0.814 108 A CB 1.551 20.719 19.000 0.281 0.000 1.206 108 A HN 0.992 nan 8.150 nan 0.000 0.482 109 T N -0.717 114.015 114.554 0.296 0.000 2.864 109 T HA 0.585 4.937 4.350 0.003 0.000 0.299 109 T C -0.539 174.203 174.700 0.070 0.000 1.166 109 T CA -0.778 61.454 62.100 0.220 0.000 1.007 109 T CB 0.932 69.885 68.868 0.141 0.000 1.219 109 T HN 0.650 nan 8.240 nan 0.000 0.506 110 E N 0.603 120.664 120.200 -0.230 0.000 2.415 110 E HA 0.311 4.663 4.350 0.003 0.000 0.262 110 E C -0.484 176.140 176.600 0.040 0.000 1.038 110 E CA -0.027 56.251 56.400 -0.202 0.000 0.921 110 E CB 0.546 30.085 29.700 -0.268 0.000 0.950 110 E HN 0.472 nan 8.360 nan 0.000 0.438 111 I N 3.787 124.423 120.570 0.110 0.000 2.411 111 I HA 0.302 4.474 4.170 0.003 0.000 0.284 111 I C -0.519 175.741 176.117 0.238 0.000 1.012 111 I CA -0.387 60.975 61.300 0.104 0.000 1.119 111 I CB 0.767 38.706 38.000 -0.101 0.000 1.261 111 I HN 0.280 nan 8.210 nan 0.000 0.448 112 I N 5.799 126.538 120.570 0.282 0.000 2.406 112 I HA 0.255 4.427 4.170 0.003 0.000 0.290 112 I C 0.276 176.536 176.117 0.239 0.000 0.999 112 I CA -0.627 60.821 61.300 0.247 0.000 1.124 112 I CB 1.595 39.660 38.000 0.109 0.000 1.289 112 I HN 0.560 nan 8.210 nan 0.000 0.441 113 N N 6.002 124.751 118.700 0.081 0.000 2.483 113 N HA 0.092 4.834 4.740 0.003 0.000 0.264 113 N C 0.838 176.182 175.510 -0.277 0.000 1.197 113 N CA 0.062 52.853 53.050 -0.431 0.000 0.927 113 N CB 1.182 39.321 38.487 -0.580 0.000 1.065 113 N HN 0.659 nan 8.380 nan 0.000 0.461 114 L N 3.091 124.112 121.223 -0.336 0.000 2.093 114 L HA -0.146 4.196 4.340 0.003 0.000 0.208 114 L C 2.272 179.045 176.870 -0.163 0.000 1.085 114 L CA 1.121 55.847 54.840 -0.190 0.000 0.755 114 L CB -0.438 41.519 42.059 -0.171 0.000 0.904 114 L HN 0.654 nan 8.230 nan 0.000 0.435 115 A N 0.014 122.709 122.820 -0.208 0.000 1.854 115 A HA -0.173 4.149 4.320 0.003 0.000 0.214 115 A C 2.441 179.956 177.584 -0.116 0.000 1.192 115 A CA 1.907 53.855 52.037 -0.149 0.000 0.611 115 A CB -0.484 18.420 19.000 -0.159 0.000 0.832 115 A HN 0.488 nan 8.150 nan 0.000 0.442 116 S N -2.546 113.077 115.700 -0.128 0.000 2.492 116 S HA 0.385 4.857 4.470 0.003 0.000 0.218 116 S C 1.493 176.055 174.600 -0.063 0.000 1.016 116 S CA 1.171 59.320 58.200 -0.085 0.000 0.916 116 S CB -0.045 63.108 63.200 -0.077 0.000 0.791 116 S HN 1.960 nan 8.310 nan 0.000 0.513 117 G N 1.388 110.148 108.800 -0.065 0.000 2.155 117 G HA2 -0.270 3.692 3.960 0.003 0.000 0.257 117 G HA3 -0.270 3.692 3.960 0.003 0.000 0.257 117 G C -0.081 174.815 174.900 -0.007 0.000 0.983 117 G CA 0.464 45.544 45.100 -0.033 0.000 0.676 117 G HN 0.604 nan 8.290 nan 0.000 0.528 118 K N -0.632 119.768 120.400 0.001 0.000 2.098 118 K HA 0.538 4.860 4.320 0.003 0.000 0.261 118 K C 0.345 177.021 176.600 0.127 0.000 0.987 118 K CA -0.634 55.680 56.287 0.046 0.000 0.916 118 K CB 1.278 33.803 32.500 0.042 0.000 1.039 118 K HN 0.136 nan 8.250 nan 0.000 0.455 119 c N 2.654 121.345 118.600 0.151 0.000 2.452 119 c HA 0.166 4.737 4.570 0.003 0.000 0.379 119 c C 0.309 174.560 174.090 0.267 0.000 1.275 119 c CA -0.794 55.655 56.329 0.201 0.000 2.056 119 c CB -0.444 42.159 42.510 0.156 0.000 2.506 119 c HN 0.666 nan 8.230 nan 0.000 0.560 120 L N 4.078 125.464 121.223 0.272 0.000 2.578 120 L HA 0.122 4.464 4.340 0.003 0.000 0.279 120 L C -0.039 177.015 176.870 0.307 0.000 1.227 120 L CA 1.357 56.286 54.840 0.149 0.000 0.900 120 L CB -0.020 41.880 42.059 -0.264 0.000 1.144 120 L HN 0.812 nan 8.230 nan 0.000 0.496 121 D N 3.758 124.323 120.400 0.275 0.000 2.756 121 D HA 0.498 5.140 4.640 0.003 0.000 0.226 121 D C -1.127 175.310 176.300 0.229 0.000 1.186 121 D CA -0.458 53.712 54.000 0.285 0.000 0.845 121 D CB 1.166 42.103 40.800 0.228 0.000 1.610 121 D HN 0.412 nan 8.370 nan 0.000 0.465 122 I N 2.242 122.923 120.570 0.185 0.000 2.412 122 I HA 0.274 4.446 4.170 0.003 0.000 0.296 122 I C 0.383 176.509 176.117 0.014 0.000 0.987 122 I CA -0.989 60.376 61.300 0.107 0.000 1.180 122 I CB 1.633 39.696 38.000 0.105 0.000 1.340 122 I HN 0.437 nan 8.210 nan 0.000 0.455 123 E N 4.867 125.062 120.200 -0.009 0.000 2.442 123 E HA 0.383 4.735 4.350 0.003 0.000 0.262 123 E C 0.690 177.253 176.600 -0.060 0.000 1.004 123 E CA 0.063 56.426 56.400 -0.061 0.000 0.928 123 E CB 0.313 29.990 29.700 -0.039 0.000 0.937 123 E HN 0.899 nan 8.360 nan 0.000 0.446 124 G N 2.713 111.455 108.800 -0.097 0.000 2.539 124 G HA2 -0.337 3.625 3.960 0.003 0.000 0.256 124 G HA3 -0.337 3.625 3.960 0.003 0.000 0.256 124 G C 0.480 175.348 174.900 -0.054 0.000 1.233 124 G CA 0.428 45.486 45.100 -0.068 0.000 0.936 124 G HN 1.321 nan 8.290 nan 0.000 0.571 125 S N -0.795 114.887 115.700 -0.030 0.000 2.787 125 S HA 0.282 4.754 4.470 0.003 0.000 0.255 125 S C 1.062 175.652 174.600 -0.017 0.000 1.051 125 S CA 1.073 59.264 58.200 -0.016 0.000 1.124 125 S CB 0.698 63.894 63.200 -0.007 0.000 1.104 125 S HN 1.185 nan 8.310 nan 0.000 0.623 126 D N 1.515 121.902 120.400 -0.022 0.000 2.339 126 D HA 0.259 4.901 4.640 0.003 0.000 0.217 126 D C 1.461 177.742 176.300 -0.032 0.000 1.050 126 D CA 0.723 54.706 54.000 -0.028 0.000 0.856 126 D CB -0.520 40.264 40.800 -0.027 0.000 0.922 126 D HN 0.653 nan 8.370 nan 0.000 0.518 127 G N 0.203 108.989 108.800 -0.023 0.000 2.148 127 G HA2 -0.226 3.736 3.960 0.003 0.000 0.254 127 G HA3 -0.226 3.736 3.960 0.003 0.000 0.254 127 G C 0.300 175.200 174.900 -0.001 0.000 0.981 127 G CA 0.669 45.757 45.100 -0.021 0.000 0.670 127 G HN 0.905 nan 8.290 nan 0.000 0.528 128 T N -2.659 111.896 114.554 0.001 0.000 2.893 128 T HA 0.957 5.309 4.350 0.003 0.000 0.293 128 T C 0.429 175.139 174.700 0.017 0.000 1.027 128 T CA 0.460 62.566 62.100 0.011 0.000 0.988 128 T CB 2.766 71.630 68.868 -0.006 0.000 1.043 128 T HN 2.266 nan 8.240 nan 0.000 0.461 129 G N 1.971 110.790 108.800 0.033 0.000 2.298 129 G HA2 0.186 4.148 3.960 0.003 0.000 0.309 129 G HA3 0.186 4.148 3.960 0.003 0.000 0.309 129 G C -1.735 173.187 174.900 0.037 0.000 1.279 129 G CA -0.832 44.286 45.100 0.030 0.000 1.042 129 G HN 0.845 nan 8.290 nan 0.000 0.480 130 D N 0.082 120.496 120.400 0.023 0.000 2.399 130 D HA 0.514 5.156 4.640 0.003 0.000 0.241 130 D C 0.370 176.685 176.300 0.025 0.000 1.133 130 D CA 0.490 54.500 54.000 0.018 0.000 0.890 130 D CB 1.148 41.954 40.800 0.009 0.000 1.201 130 D HN 0.471 nan 8.370 nan 0.000 0.432 131 I N 1.082 121.659 120.570 0.012 0.000 2.378 131 I HA 0.514 4.685 4.170 0.003 0.000 0.291 131 I C 0.921 177.044 176.117 0.011 0.000 0.992 131 I CA -0.214 61.097 61.300 0.019 0.000 1.154 131 I CB 1.822 39.811 38.000 -0.018 0.000 1.315 131 I HN 0.342 nan 8.210 nan 0.000 0.448 132 G N 4.830 113.665 108.800 0.058 0.000 3.058 132 G HA2 0.714 4.676 3.960 0.003 0.000 0.282 132 G HA3 0.714 4.676 3.960 0.003 0.000 0.282 132 G C -1.059 173.937 174.900 0.159 0.000 1.248 132 G CA -0.457 44.699 45.100 0.093 0.000 0.822 132 G HN 0.473 nan 8.290 nan 0.000 0.579 133 V N -2.366 117.666 119.914 0.198 0.000 2.581 133 V HA 0.879 5.001 4.120 0.003 0.000 0.303 133 V C -1.036 175.220 176.094 0.271 0.000 1.041 133 V CA -0.979 61.465 62.300 0.241 0.000 0.907 133 V CB 1.305 33.265 31.823 0.229 0.000 0.994 133 V HN 0.896 nan 8.190 nan 0.000 0.442 134 Y N 0.928 121.288 120.300 0.099 0.000 2.625 134 Y HA 0.516 5.068 4.550 0.003 0.000 0.338 134 Y C -0.374 175.566 175.900 0.066 0.000 1.123 134 Y CA -0.948 57.196 58.100 0.073 0.000 1.046 134 Y CB 1.743 40.249 38.460 0.075 0.000 1.299 134 Y HN 0.900 nan 8.280 nan 0.000 0.464 135 D N 1.756 121.864 120.400 -0.486 0.000 2.583 135 D HA 0.030 4.672 4.640 0.003 0.000 0.232 135 D C -0.578 175.722 176.300 0.001 0.000 1.128 135 D CA 0.978 54.809 54.000 -0.281 0.000 0.859 135 D CB 0.176 40.711 40.800 -0.442 0.000 1.169 135 D HN 0.456 nan 8.370 nan 0.000 0.481 136 c N 2.975 121.593 118.600 0.031 0.000 2.663 136 c HA 0.108 4.680 4.570 0.003 0.000 0.398 136 c C 0.877 175.018 174.090 0.085 0.000 1.356 136 c CA -0.233 56.141 56.329 0.074 0.000 1.629 136 c CB -1.245 41.288 42.510 0.039 0.000 2.402 136 c HN 0.583 nan 8.230 nan 0.000 0.598 137 Q N 0.963 120.845 119.800 0.136 0.000 2.115 137 Q HA 0.260 4.602 4.340 0.003 0.000 0.249 137 Q C 0.299 176.379 176.000 0.133 0.000 0.830 137 Q CA -0.231 55.651 55.803 0.133 0.000 1.104 137 Q CB -0.398 28.444 28.738 0.174 0.000 1.207 137 Q HN 0.644 nan 8.270 nan 0.000 0.464 138 N N -0.879 117.907 118.700 0.144 0.000 2.936 138 N HA -0.167 4.575 4.740 0.003 0.000 0.236 138 N C -0.826 174.830 175.510 0.244 0.000 0.930 138 N CA 0.940 54.110 53.050 0.200 0.000 0.966 138 N CB -1.542 37.031 38.487 0.143 0.000 1.090 138 N HN 0.426 nan 8.380 nan 0.000 0.592 139 L N 0.847 122.189 121.223 0.197 0.000 2.452 139 L HA 0.128 4.470 4.340 0.003 0.000 0.267 139 L C 1.418 178.437 176.870 0.248 0.000 1.188 139 L CA -0.363 54.578 54.840 0.169 0.000 0.821 139 L CB 0.352 42.477 42.059 0.111 0.000 1.102 139 L HN -0.067 nan 8.230 nan 0.000 0.470 140 D N 0.664 121.177 120.400 0.187 0.000 2.182 140 D HA -0.185 4.456 4.640 0.003 0.000 0.201 140 D C 1.414 177.863 176.300 0.249 0.000 0.986 140 D CA 1.331 55.489 54.000 0.263 0.000 0.847 140 D CB -0.084 40.849 40.800 0.222 0.000 0.942 140 D HN 0.630 nan 8.370 nan 0.000 0.467 141 D N 0.157 120.618 120.400 0.102 0.000 2.378 141 D HA -0.138 4.504 4.640 0.003 0.000 0.227 141 D C 0.971 177.204 176.300 -0.112 0.000 1.012 141 D CA 0.345 54.329 54.000 -0.026 0.000 0.905 141 D CB -0.320 40.473 40.800 -0.012 0.000 0.895 141 D HN 0.264 nan 8.370 nan 0.000 0.532 142 Q N -0.704 119.110 119.800 0.024 0.000 2.246 142 Q HA 0.108 4.450 4.340 0.003 0.000 0.202 142 Q C -0.753 175.152 176.000 -0.158 0.000 0.883 142 Q CA -0.141 55.670 55.803 0.014 0.000 0.952 142 Q CB 0.373 29.153 28.738 0.069 0.000 1.078 142 Q HN 0.316 nan 8.270 nan 0.000 0.493 143 Y N -0.480 119.649 120.300 -0.284 0.000 2.393 143 Y HA 0.438 4.990 4.550 0.003 0.000 0.341 143 Y C -0.538 175.155 175.900 -0.345 0.000 0.988 143 Y CA -0.941 57.055 58.100 -0.175 0.000 1.078 143 Y CB 1.088 39.401 38.460 -0.243 0.000 1.203 143 Y HN -0.105 nan 8.280 nan 0.000 0.453 144 F N 2.603 122.725 119.950 0.286 0.000 2.565 144 F HA 0.526 5.055 4.527 0.003 0.000 0.313 144 F C -0.857 175.142 175.800 0.332 0.000 1.091 144 F CA -1.522 56.634 58.000 0.259 0.000 0.915 144 F CB 1.576 40.635 39.000 0.098 0.000 1.208 144 F HN 0.400 nan 8.300 nan 0.000 0.453 145 Y N -0.739 119.772 120.300 0.353 0.000 2.499 145 Y HA 0.826 5.378 4.550 0.003 0.000 0.347 145 Y C -1.372 174.644 175.900 0.193 0.000 0.987 145 Y CA -1.769 56.488 58.100 0.261 0.000 1.044 145 Y CB 0.977 39.618 38.460 0.302 0.000 1.245 145 Y HN 0.281 nan 8.280 nan 0.000 0.461 146 V N 4.861 124.887 119.914 0.186 0.000 2.427 146 V HA 0.211 4.332 4.120 0.003 0.000 0.268 146 V C 0.463 176.642 176.094 0.142 0.000 1.046 146 V CA -0.624 61.714 62.300 0.063 0.000 0.970 146 V CB 0.477 32.329 31.823 0.048 0.000 1.001 146 V HN 0.773 nan 8.190 nan 0.000 0.476 147 R N 3.833 124.356 120.500 0.038 0.000 2.484 147 R HA 0.101 4.443 4.340 0.003 0.000 0.293 147 R C 0.124 176.484 176.300 0.099 0.000 1.023 147 R CA 0.445 56.645 56.100 0.166 0.000 1.037 147 R CB 0.774 31.109 30.300 0.059 0.000 0.951 147 R HN 0.717 nan 8.270 nan 0.000 0.418 148 S N 3.453 119.220 115.700 0.111 0.000 2.489 148 S HA 0.306 4.778 4.470 0.003 0.000 0.291 148 S C 0.878 175.473 174.600 -0.008 0.000 1.151 148 S CA -0.639 57.575 58.200 0.022 0.000 1.082 148 S CB 0.968 64.175 63.200 0.013 0.000 1.019 148 S HN 0.718 nan 8.310 nan 0.000 0.492 149 R N 2.718 123.177 120.500 -0.069 0.000 2.310 149 R HA 0.228 4.570 4.340 0.003 0.000 0.202 149 R C 1.310 177.618 176.300 0.014 0.000 0.933 149 R CA 0.506 56.550 56.100 -0.093 0.000 1.054 149 R CB -0.373 29.690 30.300 -0.394 0.000 0.985 149 R HN 0.958 nan 8.270 nan 0.000 0.489 150 G N 1.769 110.578 108.800 0.016 0.000 2.796 150 G HA2 -0.234 3.728 3.960 0.003 0.000 0.226 150 G HA3 -0.234 3.728 3.960 0.003 0.000 0.226 150 G C -2.587 172.361 174.900 0.080 0.000 1.381 150 G CA -1.156 43.962 45.100 0.030 0.000 0.867 150 G HN 0.013 nan 8.290 nan 0.000 0.552 151 P HA 0.232 nan 4.420 nan 0.000 0.266 151 P C 0.056 177.364 177.300 0.014 0.000 1.195 151 P CA 0.126 63.230 63.100 0.007 0.000 0.768 151 P CB 0.577 32.238 31.700 -0.064 0.000 0.838 152 E N 2.633 122.809 120.200 -0.040 0.000 2.351 152 E HA 0.016 4.368 4.350 0.003 0.000 0.266 152 E C 0.357 176.724 176.600 -0.389 0.000 1.031 152 E CA -0.047 56.144 56.400 -0.349 0.000 0.911 152 E CB 0.144 29.650 29.700 -0.323 0.000 0.986 152 E HN 0.390 nan 8.360 nan 0.000 0.446 153 L N 4.433 125.350 121.223 -0.510 0.000 2.145 153 L HA 0.178 4.520 4.340 0.003 0.000 0.201 153 L C 0.156 176.327 176.870 -1.165 0.000 1.075 153 L CA 0.551 54.989 54.840 -0.669 0.000 0.773 153 L CB 0.129 41.911 42.059 -0.461 0.000 0.936 153 L HN 0.484 nan 8.230 nan 0.000 0.451 154 F N -2.195 117.421 119.950 -0.557 0.000 2.686 154 F HA 0.483 5.012 4.527 0.003 0.000 0.311 154 F C -0.854 174.204 175.800 -1.238 0.000 1.128 154 F CA -1.179 56.175 58.000 -1.076 0.000 0.946 154 F CB 1.737 39.870 39.000 -1.445 0.000 1.336 154 F HN -0.150 nan 8.300 nan 0.000 0.457 155 Y N -1.012 118.500 120.300 -1.314 0.000 2.713 155 Y HA 0.894 5.446 4.550 0.003 0.000 0.335 155 Y C -0.296 175.124 175.900 -0.800 0.000 1.222 155 Y CA -1.447 56.038 58.100 -1.026 0.000 1.061 155 Y CB 1.373 39.533 38.460 -0.499 0.000 1.314 155 Y HN 1.184 nan 8.280 nan 0.000 0.453 156 G N 0.819 109.126 108.800 -0.822 0.000 2.316 156 G HA2 0.152 4.114 3.960 0.003 0.000 0.349 156 G HA3 0.152 4.114 3.960 0.003 0.000 0.349 156 G C -1.613 173.015 174.900 -0.454 0.000 1.274 156 G CA -1.151 43.265 45.100 -1.140 0.000 1.018 156 G HN 0.787 nan 8.290 nan 0.000 0.486 157 R N -1.084 119.331 120.500 -0.141 0.000 2.637 157 R HA 0.610 4.952 4.340 0.003 0.000 0.269 157 R C -0.253 176.061 176.300 0.022 0.000 1.089 157 R CA -0.359 55.794 56.100 0.088 0.000 1.177 157 R CB 0.534 30.932 30.300 0.162 0.000 1.091 157 R HN 0.368 nan 8.270 nan 0.000 0.540 158 L N 2.140 123.317 121.223 -0.076 0.000 2.318 158 L HA 0.396 4.738 4.340 0.003 0.000 0.277 158 L C 0.062 176.945 176.870 0.022 0.000 1.008 158 L CA -0.367 54.313 54.840 -0.267 0.000 0.846 158 L CB 1.293 42.940 42.059 -0.687 0.000 1.220 158 L HN 0.387 nan 8.230 nan 0.000 0.423 159 R N 3.392 123.921 120.500 0.048 0.000 2.254 159 R HA 0.208 4.550 4.340 0.003 0.000 0.318 159 R C -0.144 176.259 176.300 0.170 0.000 1.031 159 R CA -0.474 55.700 56.100 0.123 0.000 0.905 159 R CB 0.845 31.201 30.300 0.094 0.000 1.050 159 R HN 0.581 nan 8.270 nan 0.000 0.456 160 N N 2.762 121.505 118.700 0.071 0.000 2.497 160 N HA -0.092 4.650 4.740 0.003 0.000 0.268 160 N C 0.584 176.023 175.510 -0.119 0.000 1.171 160 N CA 0.259 53.172 53.050 -0.230 0.000 0.948 160 N CB 1.258 39.589 38.487 -0.261 0.000 1.069 160 N HN 0.745 nan 8.380 nan 0.000 0.460 161 E N 2.996 123.058 120.200 -0.230 0.000 2.110 161 E HA -0.242 4.110 4.350 0.003 0.000 0.193 161 E C 1.241 177.630 176.600 -0.351 0.000 0.988 161 E CA 1.228 57.330 56.400 -0.496 0.000 0.804 161 E CB 0.202 29.517 29.700 -0.642 0.000 0.745 161 E HN 0.462 nan 8.360 nan 0.000 0.458 162 K N 0.478 120.716 120.400 -0.270 0.000 2.007 162 K HA -0.070 4.252 4.320 0.003 0.000 0.206 162 K C 2.034 178.546 176.600 -0.146 0.000 1.047 162 K CA 2.071 58.241 56.287 -0.195 0.000 0.937 162 K CB -0.243 32.154 32.500 -0.171 0.000 0.718 162 K HN 0.150 nan 8.250 nan 0.000 0.438 163 S N -1.076 114.548 115.700 -0.127 0.000 2.505 163 S HA 0.132 4.604 4.470 0.003 0.000 0.216 163 S C -0.006 174.561 174.600 -0.054 0.000 1.018 163 S CA 0.288 58.438 58.200 -0.083 0.000 0.911 163 S CB 0.082 63.240 63.200 -0.070 0.000 0.818 163 S HN 0.333 nan 8.310 nan 0.000 0.497 164 D N 0.755 121.130 120.400 -0.042 0.000 3.059 164 D HA -0.132 4.510 4.640 0.003 0.000 0.213 164 D C -0.093 176.221 176.300 0.025 0.000 1.144 164 D CA 0.815 54.821 54.000 0.009 0.000 0.975 164 D CB -1.763 39.042 40.800 0.008 0.000 1.125 164 D HN 0.461 nan 8.370 nan 0.000 0.412 165 L N 0.000 121.231 121.223 0.013 0.000 2.472 165 L HA 0.238 4.580 4.340 0.003 0.000 0.260 165 L C 1.122 178.046 176.870 0.090 0.000 1.209 165 L CA -0.254 54.609 54.840 0.038 0.000 0.817 165 L CB 0.743 42.815 42.059 0.022 0.000 1.106 165 L HN 0.035 nan 8.230 nan 0.000 0.479 166 c N 1.545 120.216 118.600 0.119 0.000 2.370 166 c HA 0.333 4.904 4.570 0.003 0.000 0.354 166 c C 0.511 174.690 174.090 0.149 0.000 1.218 166 c CA -0.912 55.502 56.329 0.142 0.000 2.154 166 c CB 1.120 43.720 42.510 0.150 0.000 2.391 166 c HN 0.538 nan 8.230 nan 0.000 0.540 167 L N 3.083 124.363 121.223 0.095 0.000 2.534 167 L HA 0.129 4.471 4.340 0.003 0.000 0.271 167 L C -0.151 176.799 176.870 0.133 0.000 1.178 167 L CA 1.136 55.975 54.840 -0.003 0.000 0.907 167 L CB 0.153 41.996 42.059 -0.360 0.000 1.164 167 L HN 0.806 nan 8.230 nan 0.000 0.482 168 D N 3.122 123.597 120.400 0.124 0.000 2.527 168 D HA 0.506 5.148 4.640 0.003 0.000 0.233 168 D C -1.199 175.164 176.300 0.104 0.000 1.063 168 D CA -0.378 53.705 54.000 0.138 0.000 0.880 168 D CB 2.357 43.239 40.800 0.137 0.000 1.457 168 D HN 0.135 nan 8.370 nan 0.000 0.475 169 V N 2.230 122.187 119.914 0.073 0.000 2.459 169 V HA 0.325 4.447 4.120 0.003 0.000 0.295 169 V C 0.111 176.187 176.094 -0.030 0.000 1.029 169 V CA -1.010 61.316 62.300 0.043 0.000 0.874 169 V CB 1.294 33.149 31.823 0.053 0.000 0.985 169 V HN 0.691 nan 8.190 nan 0.000 0.438 170 E N 3.988 124.166 120.200 -0.037 0.000 2.502 170 E HA 0.357 4.709 4.350 0.003 0.000 0.261 170 E C 0.805 177.359 176.600 -0.078 0.000 0.974 170 E CA 0.934 57.286 56.400 -0.080 0.000 0.936 170 E CB 0.267 29.941 29.700 -0.042 0.000 0.926 170 E HN 1.255 nan 8.360 nan 0.000 0.459 171 G N 3.157 111.888 108.800 -0.115 0.000 2.539 171 G HA2 -0.324 3.638 3.960 0.003 0.000 0.256 171 G HA3 -0.324 3.638 3.960 0.003 0.000 0.256 171 G C 0.469 175.324 174.900 -0.076 0.000 1.233 171 G CA 0.495 45.544 45.100 -0.084 0.000 0.936 171 G HN 1.355 nan 8.290 nan 0.000 0.571 172 S N -0.700 114.971 115.700 -0.049 0.000 2.817 172 S HA 0.276 4.748 4.470 0.003 0.000 0.262 172 S C 1.045 175.625 174.600 -0.034 0.000 1.051 172 S CA 1.047 59.223 58.200 -0.039 0.000 1.185 172 S CB 0.667 63.849 63.200 -0.030 0.000 1.152 172 S HN 1.124 nan 8.310 nan 0.000 0.653 173 D N 1.606 121.987 120.400 -0.032 0.000 2.340 173 D HA 0.243 4.885 4.640 0.003 0.000 0.220 173 D C 1.480 177.762 176.300 -0.030 0.000 1.039 173 D CA 0.753 54.735 54.000 -0.030 0.000 0.866 173 D CB -0.653 40.132 40.800 -0.025 0.000 0.913 173 D HN 0.683 nan 8.370 nan 0.000 0.523 174 G N 0.248 109.030 108.800 -0.030 0.000 2.143 174 G HA2 -0.300 3.662 3.960 0.003 0.000 0.248 174 G HA3 -0.300 3.662 3.960 0.003 0.000 0.248 174 G C -0.033 174.868 174.900 0.002 0.000 0.991 174 G CA 0.273 45.356 45.100 -0.030 0.000 0.689 174 G HN 0.477 nan 8.290 nan 0.000 0.522 175 K N -0.270 120.133 120.400 0.005 0.000 2.270 175 K HA 0.673 4.995 4.320 0.003 0.000 0.255 175 K C 0.693 177.312 176.600 0.030 0.000 0.936 175 K CA -0.103 56.196 56.287 0.019 0.000 0.809 175 K CB 2.113 34.614 32.500 0.002 0.000 1.131 175 K HN 1.281 nan 8.250 nan 0.000 0.427 176 G N 2.165 110.998 108.800 0.057 0.000 2.416 176 G HA2 -0.244 3.718 3.960 0.003 0.000 0.203 176 G HA3 -0.244 3.718 3.960 0.003 0.000 0.203 176 G C -0.954 173.986 174.900 0.067 0.000 1.227 176 G CA -0.737 44.399 45.100 0.060 0.000 1.041 176 G HN 0.644 nan 8.290 nan 0.000 0.546 177 N N -0.602 118.128 118.700 0.049 0.000 2.492 177 N HA 0.421 5.163 4.740 0.003 0.000 0.260 177 N C 0.070 175.605 175.510 0.042 0.000 1.215 177 N CA 0.306 53.384 53.050 0.047 0.000 0.923 177 N CB 1.184 39.693 38.487 0.035 0.000 1.092 177 N HN 0.735 nan 8.380 nan 0.000 0.448 178 V N 4.526 124.463 119.914 0.039 0.000 2.483 178 V HA 0.569 4.691 4.120 0.003 0.000 0.295 178 V C 0.196 176.301 176.094 0.018 0.000 1.035 178 V CA -0.542 61.773 62.300 0.025 0.000 0.896 178 V CB 0.598 32.413 31.823 -0.014 0.000 0.986 178 V HN 0.671 nan 8.190 nan 0.000 0.447 179 L N 2.304 123.546 121.223 0.032 0.000 2.630 179 L HA 0.752 5.094 4.340 0.003 0.000 0.258 179 L C -1.137 175.788 176.870 0.091 0.000 1.072 179 L CA -1.115 53.758 54.840 0.056 0.000 0.885 179 L CB 2.151 44.250 42.059 0.067 0.000 1.502 179 L HN 0.316 nan 8.230 nan 0.000 0.406 180 M N 1.175 120.843 119.600 0.113 0.000 2.249 180 M HA 0.511 4.993 4.480 0.003 0.000 0.351 180 M C -0.958 175.480 176.300 0.230 0.000 1.180 180 M CA 0.112 55.497 55.300 0.143 0.000 1.127 180 M CB 0.704 33.363 32.600 0.097 0.000 1.546 180 M HN 0.680 nan 8.290 nan 0.000 0.461 181 Y N -0.726 119.601 120.300 0.046 0.000 2.656 181 Y HA 0.306 4.858 4.550 0.002 0.000 0.334 181 Y C -0.157 175.770 175.900 0.046 0.000 1.179 181 Y CA -0.703 57.421 58.100 0.041 0.000 1.050 181 Y CB 1.471 39.957 38.460 0.043 0.000 1.308 181 Y HN 0.720 nan 8.280 nan 0.000 0.456 182 S N 1.344 116.913 115.700 -0.217 0.000 2.573 182 S HA 0.010 4.482 4.470 0.003 0.000 0.297 182 S C -0.479 174.203 174.600 0.137 0.000 1.280 182 S CA -0.107 58.055 58.200 -0.062 0.000 1.061 182 S CB -0.340 62.768 63.200 -0.153 0.000 0.812 182 S HN 0.591 nan 8.310 nan 0.000 0.500 183 c N 3.926 122.590 118.600 0.108 0.000 2.648 183 c HA 0.254 4.826 4.570 0.003 0.000 0.415 183 c C 0.965 175.141 174.090 0.143 0.000 1.366 183 c CA -0.337 56.075 56.329 0.139 0.000 1.756 183 c CB -1.309 41.273 42.510 0.119 0.000 2.549 183 c HN 0.757 nan 8.230 nan 0.000 0.597 184 E N 0.715 121.013 120.200 0.162 0.000 2.312 184 E HA 0.179 4.531 4.350 0.003 0.000 0.267 184 E C -0.824 175.860 176.600 0.141 0.000 0.894 184 E CA -0.588 55.899 56.400 0.145 0.000 0.773 184 E CB 1.342 31.132 29.700 0.150 0.000 1.241 184 E HN 0.542 nan 8.360 nan 0.000 0.432 185 D N 1.242 121.713 120.400 0.118 0.000 3.008 185 D HA 0.060 4.702 4.640 0.003 0.000 0.242 185 D C -0.925 175.426 176.300 0.085 0.000 1.222 185 D CA 0.288 54.356 54.000 0.113 0.000 0.883 185 D CB -0.585 40.273 40.800 0.095 0.000 1.110 185 D HN 0.272 nan 8.370 nan 0.000 0.455 186 N N -0.313 118.441 118.700 0.089 0.000 2.361 186 N HA 0.144 4.886 4.740 0.003 0.000 0.302 186 N C 0.497 176.045 175.510 0.062 0.000 1.074 186 N CA -0.845 52.237 53.050 0.054 0.000 0.850 186 N CB 1.450 39.962 38.487 0.041 0.000 1.228 186 N HN -0.079 nan 8.380 nan 0.000 0.491 187 L N 1.726 122.958 121.223 0.015 0.000 2.362 187 L HA -0.104 4.237 4.340 0.003 0.000 0.219 187 L C 1.851 178.715 176.870 -0.010 0.000 1.134 187 L CA 1.292 56.135 54.840 0.005 0.000 0.807 187 L CB -0.831 41.189 42.059 -0.064 0.000 0.927 187 L HN 0.701 nan 8.230 nan 0.000 0.447 188 D N -1.318 119.063 120.400 -0.032 0.000 2.350 188 D HA -0.220 4.422 4.640 0.003 0.000 0.216 188 D C 1.478 177.693 176.300 -0.143 0.000 0.968 188 D CA 0.776 54.720 54.000 -0.092 0.000 0.894 188 D CB -0.081 40.687 40.800 -0.053 0.000 0.909 188 D HN 0.438 nan 8.370 nan 0.000 0.520 189 Q N -1.259 118.530 119.800 -0.019 0.000 2.319 189 Q HA 0.062 4.404 4.340 0.003 0.000 0.202 189 Q C 0.036 176.085 176.000 0.082 0.000 0.896 189 Q CA -0.360 55.485 55.803 0.070 0.000 0.942 189 Q CB 0.547 29.387 28.738 0.171 0.000 1.083 189 Q HN 0.356 nan 8.270 nan 0.000 0.510 190 W N 0.674 121.853 121.300 -0.202 0.000 2.338 190 W HA 0.347 5.008 4.660 0.003 0.000 0.307 190 W C -1.512 174.824 176.519 -0.305 0.000 1.167 190 W CA -0.207 57.099 57.345 -0.065 0.000 1.208 190 W CB 0.476 29.927 29.460 -0.014 0.000 1.228 190 W HN -0.101 nan 8.180 nan 0.000 0.499 191 F N 3.984 123.948 119.950 0.023 0.000 2.593 191 F HA 0.551 5.080 4.527 0.003 0.000 0.320 191 F C 0.170 176.025 175.800 0.090 0.000 1.060 191 F CA -1.108 56.976 58.000 0.141 0.000 0.940 191 F CB 1.751 40.822 39.000 0.118 0.000 1.268 191 F HN 0.093 nan 8.300 nan 0.000 0.475 192 R N 1.104 121.812 120.500 0.345 0.000 2.513 192 R HA 0.372 4.714 4.340 0.003 0.000 0.301 192 R C -1.969 174.367 176.300 0.061 0.000 0.968 192 R CA -0.974 55.173 56.100 0.078 0.000 0.872 192 R CB 2.239 32.600 30.300 0.101 0.000 1.177 192 R HN 0.581 nan 8.270 nan 0.000 0.444 193 Y N 3.471 123.568 120.300 -0.339 0.000 2.335 193 Y HA 0.397 4.949 4.550 0.003 0.000 0.338 193 Y C -1.481 174.233 175.900 -0.310 0.000 0.977 193 Y CA -1.418 56.631 58.100 -0.085 0.000 1.114 193 Y CB 0.747 39.325 38.460 0.197 0.000 1.182 193 Y HN 0.478 nan 8.280 nan 0.000 0.463 194 Y N 3.035 123.305 120.300 -0.050 0.000 2.528 194 Y HA 0.269 4.821 4.550 0.003 0.000 0.335 194 Y C 1.438 177.180 175.900 -0.264 0.000 1.093 194 Y CA -0.819 57.192 58.100 -0.149 0.000 1.134 194 Y CB 1.325 39.786 38.460 0.001 0.000 1.253 194 Y HN 0.634 nan 8.280 nan 0.000 0.478 195 E N 1.527 121.716 120.200 -0.017 0.000 2.171 195 E HA -0.247 4.105 4.350 0.003 0.000 0.197 195 E C 1.382 178.005 176.600 0.038 0.000 0.997 195 E CA 2.027 58.404 56.400 -0.038 0.000 0.810 195 E CB -0.184 29.504 29.700 -0.020 0.000 0.738 195 E HN 0.710 nan 8.360 nan 0.000 0.467 196 N N -0.587 118.172 118.700 0.097 0.000 2.571 196 N HA -0.007 4.734 4.740 0.003 0.000 0.189 196 N C 1.305 176.911 175.510 0.161 0.000 1.154 196 N CA 1.224 54.336 53.050 0.103 0.000 0.907 196 N CB 0.051 38.587 38.487 0.082 0.000 0.977 196 N HN 0.279 nan 8.380 nan 0.000 0.449 197 G N -0.701 108.240 108.800 0.235 0.000 2.213 197 G HA2 -0.269 3.693 3.960 0.003 0.000 0.226 197 G HA3 -0.269 3.693 3.960 0.003 0.000 0.226 197 G C -0.361 174.881 174.900 0.570 0.000 0.992 197 G CA 0.030 45.368 45.100 0.397 0.000 0.632 197 G HN 0.487 nan 8.290 nan 0.000 0.511 198 E N 0.222 120.702 120.200 0.467 0.000 2.392 198 E HA 0.456 4.808 4.350 0.003 0.000 0.264 198 E C 0.094 177.089 176.600 0.658 0.000 1.024 198 E CA 0.156 56.862 56.400 0.509 0.000 0.903 198 E CB 0.912 30.820 29.700 0.346 0.000 0.963 198 E HN 0.394 nan 8.360 nan 0.000 0.432 199 I N 3.484 124.374 120.570 0.532 0.000 2.382 199 I HA 0.191 4.363 4.170 0.003 0.000 0.285 199 I C -0.758 175.608 176.117 0.414 0.000 1.007 199 I CA -0.743 60.793 61.300 0.393 0.000 1.142 199 I CB 1.375 39.327 38.000 -0.080 0.000 1.289 199 I HN 0.159 nan 8.210 nan 0.000 0.453 200 V N 6.082 126.292 119.914 0.493 0.000 2.435 200 V HA 0.275 4.397 4.120 0.003 0.000 0.290 200 V C 0.308 176.609 176.094 0.345 0.000 1.030 200 V CA -0.811 61.731 62.300 0.403 0.000 0.881 200 V CB 1.764 33.815 31.823 0.379 0.000 0.983 200 V HN 0.694 nan 8.190 nan 0.000 0.445 201 N N 2.869 121.685 118.700 0.193 0.000 2.497 201 N HA 0.207 4.949 4.740 0.003 0.000 0.271 201 N C 0.965 176.444 175.510 -0.051 0.000 1.142 201 N CA 0.368 53.339 53.050 -0.131 0.000 0.965 201 N CB 2.038 40.448 38.487 -0.129 0.000 1.077 201 N HN 0.795 nan 8.380 nan 0.000 0.462 202 A N 4.118 126.897 122.820 -0.068 0.000 1.968 202 A HA -0.131 4.191 4.320 0.003 0.000 0.217 202 A C 2.043 179.601 177.584 -0.043 0.000 1.169 202 A CA 1.203 53.253 52.037 0.021 0.000 0.638 202 A CB -0.169 18.887 19.000 0.094 0.000 0.812 202 A HN 0.737 nan 8.150 nan 0.000 0.446 203 K N 0.821 121.176 120.400 -0.074 0.000 2.031 203 K HA -0.069 4.253 4.320 0.003 0.000 0.205 203 K C 2.076 178.646 176.600 -0.050 0.000 1.049 203 K CA 2.133 58.380 56.287 -0.067 0.000 0.939 203 K CB -0.314 32.145 32.500 -0.069 0.000 0.717 203 K HN 0.504 nan 8.250 nan 0.000 0.438 204 S N -1.849 113.827 115.700 -0.040 0.000 2.503 204 S HA 0.213 4.685 4.470 0.003 0.000 0.215 204 S C 1.456 176.053 174.600 -0.004 0.000 1.003 204 S CA 0.291 58.479 58.200 -0.021 0.000 0.910 204 S CB 0.116 63.310 63.200 -0.010 0.000 0.790 204 S HN 0.511 nan 8.310 nan 0.000 0.514 205 G N 1.288 110.094 108.800 0.011 0.000 2.166 205 G HA2 -0.290 3.671 3.960 0.003 0.000 0.260 205 G HA3 -0.290 3.671 3.960 0.003 0.000 0.260 205 G C -0.005 174.931 174.900 0.059 0.000 0.986 205 G CA 0.935 46.056 45.100 0.035 0.000 0.683 205 G HN 0.532 nan 8.290 nan 0.000 0.527 206 M N -0.988 118.654 119.600 0.069 0.000 2.679 206 M HA 0.606 5.088 4.480 0.003 0.000 0.287 206 M C 0.562 176.963 176.300 0.168 0.000 1.202 206 M CA -0.671 54.688 55.300 0.099 0.000 0.911 206 M CB 1.565 34.206 32.600 0.069 0.000 1.556 206 M HN 0.125 nan 8.290 nan 0.000 0.511 207 c N 1.281 120.001 118.600 0.200 0.000 2.366 207 c HA 0.534 5.106 4.570 0.003 0.000 0.345 207 c C -0.227 174.026 174.090 0.273 0.000 1.209 207 c CA -0.885 55.598 56.329 0.257 0.000 2.050 207 c CB 0.939 43.602 42.510 0.256 0.000 2.359 207 c HN 0.655 nan 8.230 nan 0.000 0.527 208 L N 3.524 124.908 121.223 0.269 0.000 2.477 208 L HA 0.286 4.628 4.340 0.003 0.000 0.272 208 L C -0.164 176.941 176.870 0.392 0.000 1.157 208 L CA 1.121 56.070 54.840 0.180 0.000 0.889 208 L CB -0.058 41.878 42.059 -0.205 0.000 1.158 208 L HN 0.785 nan 8.230 nan 0.000 0.473 209 D N 3.294 123.878 120.400 0.307 0.000 2.671 209 D HA 0.540 5.182 4.640 0.003 0.000 0.232 209 D C -1.401 175.029 176.300 0.217 0.000 1.114 209 D CA -0.505 53.652 54.000 0.262 0.000 0.858 209 D CB 1.911 42.824 40.800 0.188 0.000 1.544 209 D HN 0.260 nan 8.370 nan 0.000 0.471 210 V N 2.391 122.384 119.914 0.133 0.000 2.472 210 V HA 0.316 4.438 4.120 0.003 0.000 0.290 210 V C 0.470 176.553 176.094 -0.019 0.000 1.037 210 V CA -0.897 61.449 62.300 0.076 0.000 0.908 210 V CB 1.406 33.254 31.823 0.042 0.000 0.985 210 V HN 0.652 nan 8.190 nan 0.000 0.454 211 E N 2.599 122.791 120.200 -0.013 0.000 2.502 211 E HA 0.331 4.683 4.350 0.003 0.000 0.261 211 E C 0.894 177.451 176.600 -0.071 0.000 0.974 211 E CA 1.151 57.517 56.400 -0.057 0.000 0.936 211 E CB 0.268 29.960 29.700 -0.014 0.000 0.926 211 E HN 1.116 nan 8.360 nan 0.000 0.459 212 G N 2.734 111.469 108.800 -0.108 0.000 2.539 212 G HA2 -0.322 3.640 3.960 0.003 0.000 0.256 212 G HA3 -0.322 3.640 3.960 0.003 0.000 0.256 212 G C 0.480 175.321 174.900 -0.098 0.000 1.233 212 G CA 0.347 45.393 45.100 -0.089 0.000 0.936 212 G HN 1.013 nan 8.290 nan 0.000 0.571 213 S N -0.868 114.787 115.700 -0.074 0.000 2.649 213 S HA 0.238 4.710 4.470 0.003 0.000 0.246 213 S C 1.266 175.822 174.600 -0.074 0.000 1.057 213 S CA 1.139 59.294 58.200 -0.073 0.000 1.051 213 S CB 0.612 63.776 63.200 -0.059 0.000 1.018 213 S HN 1.159 nan 8.310 nan 0.000 0.569 214 D N 1.518 121.879 120.400 -0.066 0.000 2.340 214 D HA 0.252 4.894 4.640 0.003 0.000 0.220 214 D C 1.490 177.740 176.300 -0.083 0.000 1.039 214 D CA 0.785 54.744 54.000 -0.067 0.000 0.866 214 D CB -0.582 40.185 40.800 -0.053 0.000 0.913 214 D HN 0.645 nan 8.370 nan 0.000 0.523 215 G N -0.666 108.079 108.800 -0.091 0.000 2.143 215 G HA2 -0.239 3.723 3.960 0.003 0.000 0.249 215 G HA3 -0.239 3.723 3.960 0.003 0.000 0.249 215 G C 0.069 174.932 174.900 -0.062 0.000 0.981 215 G CA 0.284 45.314 45.100 -0.117 0.000 0.665 215 G HN 0.420 nan 8.290 nan 0.000 0.528 216 S N 0.305 115.985 115.700 -0.033 0.000 2.530 216 S HA 0.817 5.289 4.470 0.003 0.000 0.322 216 S C 0.639 175.263 174.600 0.040 0.000 1.085 216 S CA 0.585 58.785 58.200 0.000 0.000 1.096 216 S CB 1.640 64.822 63.200 -0.031 0.000 0.988 216 S HN 2.031 nan 8.310 nan 0.000 0.466 217 G N 3.492 112.348 108.800 0.093 0.000 2.260 217 G HA2 -0.028 3.934 3.960 0.003 0.000 0.250 217 G HA3 -0.028 3.934 3.960 0.003 0.000 0.250 217 G C -1.159 173.807 174.900 0.110 0.000 1.340 217 G CA -1.049 44.114 45.100 0.105 0.000 1.056 217 G HN 0.582 nan 8.290 nan 0.000 0.471 218 N N -0.378 118.371 118.700 0.083 0.000 2.513 218 N HA 0.453 5.195 4.740 0.003 0.000 0.268 218 N C 0.007 175.566 175.510 0.081 0.000 1.180 218 N CA 0.047 53.143 53.050 0.077 0.000 0.948 218 N CB 1.350 39.871 38.487 0.057 0.000 1.083 218 N HN 0.595 nan 8.380 nan 0.000 0.455 219 V N 2.002 121.966 119.914 0.082 0.000 2.427 219 V HA 0.793 4.915 4.120 0.003 0.000 0.286 219 V C 0.963 177.094 176.094 0.061 0.000 1.034 219 V CA -0.157 62.194 62.300 0.086 0.000 0.893 219 V CB 0.887 32.747 31.823 0.062 0.000 0.982 219 V HN 0.843 nan 8.190 nan 0.000 0.452 220 G N 4.301 113.152 108.800 0.086 0.000 2.975 220 G HA2 0.659 4.621 3.960 0.003 0.000 0.291 220 G HA3 0.659 4.621 3.960 0.003 0.000 0.291 220 G C -1.500 173.482 174.900 0.137 0.000 1.334 220 G CA -0.677 44.480 45.100 0.097 0.000 0.843 220 G HN 0.374 nan 8.290 nan 0.000 0.548 221 I N 0.560 121.225 120.570 0.157 0.000 2.354 221 I HA 0.516 4.688 4.170 0.003 0.000 0.292 221 I C -1.005 175.252 176.117 0.233 0.000 0.989 221 I CA -0.719 60.695 61.300 0.190 0.000 1.188 221 I CB 0.943 39.036 38.000 0.156 0.000 1.342 221 I HN 0.560 nan 8.210 nan 0.000 0.457 222 Y N 4.991 125.349 120.300 0.096 0.000 2.615 222 Y HA 0.416 4.968 4.550 0.003 0.000 0.341 222 Y C 0.369 176.317 175.900 0.079 0.000 1.089 222 Y CA -1.164 56.983 58.100 0.077 0.000 1.049 222 Y CB 1.618 40.123 38.460 0.075 0.000 1.296 222 Y HN 0.570 nan 8.280 nan 0.000 0.470 223 R N 2.592 122.971 120.500 -0.200 0.000 2.494 223 R HA 0.061 4.402 4.340 0.003 0.000 0.291 223 R C -1.045 175.354 176.300 0.166 0.000 0.953 223 R CA 0.147 56.215 56.100 -0.053 0.000 1.098 223 R CB -0.313 29.874 30.300 -0.189 0.000 0.911 223 R HN 0.739 nan 8.270 nan 0.000 0.407 224 c N 5.278 123.955 118.600 0.127 0.000 2.638 224 c HA 0.021 4.593 4.570 0.003 0.000 0.410 224 c C 1.068 175.234 174.090 0.126 0.000 1.404 224 c CA -0.280 56.135 56.329 0.143 0.000 1.651 224 c CB -0.544 42.033 42.510 0.112 0.000 2.495 224 c HN 0.886 nan 8.230 nan 0.000 0.606 225 D N -0.283 120.199 120.400 0.136 0.000 2.500 225 D HA 0.062 4.704 4.640 0.003 0.000 0.217 225 D C 0.351 176.696 176.300 0.075 0.000 1.159 225 D CA -0.036 54.029 54.000 0.107 0.000 0.828 225 D CB -0.202 40.678 40.800 0.133 0.000 1.039 225 D HN 0.596 nan 8.370 nan 0.000 0.512 226 D N -0.240 120.207 120.400 0.079 0.000 2.946 226 D HA -0.164 4.478 4.640 0.003 0.000 0.202 226 D C 0.015 176.342 176.300 0.046 0.000 1.068 226 D CA 0.441 54.482 54.000 0.069 0.000 1.011 226 D CB -1.466 39.377 40.800 0.071 0.000 1.105 226 D HN 0.373 nan 8.370 nan 0.000 0.425 227 L N 0.147 121.389 121.223 0.032 0.000 2.439 227 L HA 0.314 4.656 4.340 0.003 0.000 0.261 227 L C 2.217 179.069 176.870 -0.029 0.000 1.153 227 L CA -0.428 54.411 54.840 -0.002 0.000 0.808 227 L CB 0.682 42.733 42.059 -0.014 0.000 1.126 227 L HN -0.174 nan 8.230 nan 0.000 0.460 228 R N 0.784 121.252 120.500 -0.054 0.000 2.152 228 R HA -0.149 4.193 4.340 0.003 0.000 0.232 228 R C 1.559 177.754 176.300 -0.176 0.000 1.117 228 R CA 1.505 57.552 56.100 -0.090 0.000 0.981 228 R CB -0.033 30.220 30.300 -0.078 0.000 0.870 228 R HN 0.837 nan 8.270 nan 0.000 0.451 229 D N -0.411 119.884 120.400 -0.175 0.000 2.371 229 D HA -0.165 4.477 4.640 0.003 0.000 0.221 229 D C 0.739 176.844 176.300 -0.324 0.000 0.986 229 D CA 0.808 54.649 54.000 -0.265 0.000 0.899 229 D CB 0.019 40.715 40.800 -0.173 0.000 0.902 229 D HN 0.374 nan 8.370 nan 0.000 0.530 230 Q N -0.545 119.145 119.800 -0.184 0.000 2.247 230 Q HA 0.269 4.611 4.340 0.003 0.000 0.204 230 Q C 0.165 176.117 176.000 -0.079 0.000 0.872 230 Q CA -0.140 55.639 55.803 -0.038 0.000 0.951 230 Q CB 0.683 29.492 28.738 0.119 0.000 1.099 230 Q HN 0.313 nan 8.270 nan 0.000 0.501 231 M N 0.331 119.757 119.600 -0.289 0.000 2.300 231 M HA 0.343 4.825 4.480 0.003 0.000 0.348 231 M C -1.368 174.707 176.300 -0.376 0.000 1.151 231 M CA -0.252 54.973 55.300 -0.126 0.000 1.046 231 M CB 1.146 33.724 32.600 -0.037 0.000 1.647 231 M HN -0.007 nan 8.290 nan 0.000 0.451 232 W N 0.960 122.389 121.300 0.214 0.000 2.785 232 W HA 0.582 5.244 4.660 0.004 0.000 0.333 232 W C -0.300 176.401 176.519 0.303 0.000 1.062 232 W CA -0.573 56.894 57.345 0.204 0.000 1.233 232 W CB 1.691 31.243 29.460 0.154 0.000 1.413 232 W HN 0.594 nan 8.180 nan 0.000 0.489 233 S N 1.711 117.649 115.700 0.398 0.000 2.638 233 S HA 0.705 5.176 4.470 0.003 0.000 0.298 233 S C -0.453 174.250 174.600 0.171 0.000 1.111 233 S CA -1.085 57.300 58.200 0.310 0.000 1.027 233 S CB 2.075 65.366 63.200 0.153 0.000 1.064 233 S HN 0.605 nan 8.310 nan 0.000 0.525 234 R N 1.542 122.114 120.500 0.120 0.000 2.629 234 R HA 0.338 4.680 4.340 0.003 0.000 0.277 234 R C -2.755 173.523 176.300 -0.037 0.000 1.637 234 R CA -1.582 54.415 56.100 -0.172 0.000 1.663 234 R CB 0.509 30.670 30.300 -0.232 0.000 1.228 234 R HN 0.583 nan 8.270 nan 0.000 0.632 235 P HA 0.072 nan 4.420 nan 0.000 0.276 235 P C -0.070 177.291 177.300 0.101 0.000 1.230 235 P CA -0.185 62.968 63.100 0.090 0.000 0.776 235 P CB 1.118 32.910 31.700 0.153 0.000 0.888 236 N N 3.019 121.771 118.700 0.087 0.000 2.132 236 N HA -0.241 4.501 4.740 0.003 0.000 0.191 236 N C 1.717 177.266 175.510 0.066 0.000 1.015 236 N CA 2.045 55.135 53.050 0.067 0.000 0.864 236 N CB -0.609 37.913 38.487 0.059 0.000 1.006 236 N HN 0.496 nan 8.380 nan 0.000 0.430 237 A N -1.152 121.721 122.820 0.088 0.000 2.024 237 A HA -0.136 4.185 4.320 0.003 0.000 0.220 237 A C 1.314 178.842 177.584 -0.093 0.000 1.164 237 A CA 1.184 53.219 52.037 -0.003 0.000 0.643 237 A CB -0.777 18.213 19.000 -0.016 0.000 0.806 237 A HN 0.534 nan 8.150 nan 0.000 0.451 238 Y N -1.379 118.910 120.300 -0.018 0.000 2.468 238 Y HA 0.195 4.747 4.550 0.003 0.000 0.268 238 Y C 0.822 176.702 175.900 -0.034 0.000 1.177 238 Y CA -0.977 57.110 58.100 -0.023 0.000 1.265 238 Y CB -0.278 38.168 38.460 -0.024 0.000 1.103 238 Y HN 0.213 nan 8.280 nan 0.000 0.522 239 c N 0.992 119.633 118.600 0.068 0.000 2.398 239 c HA 0.378 4.950 4.570 0.003 0.000 0.364 239 c C 0.498 174.606 174.090 0.030 0.000 1.219 239 c CA -0.751 55.600 56.329 0.036 0.000 2.312 239 c CB 0.549 43.068 42.510 0.015 0.000 2.428 239 c HN 0.401 nan 8.230 nan 0.000 0.564 240 N N 0.205 118.937 118.700 0.052 0.000 2.664 240 N HA 0.456 5.198 4.740 0.003 0.000 0.257 240 N C 0.403 175.972 175.510 0.098 0.000 1.108 240 N CA 1.005 54.084 53.050 0.048 0.000 0.822 240 N CB 0.518 39.016 38.487 0.019 0.000 1.199 240 N HN 1.096 nan 8.380 nan 0.000 0.529 241 G N 3.080 111.923 108.800 0.072 0.000 2.565 241 G HA2 -0.333 3.629 3.960 0.003 0.000 0.295 241 G HA3 -0.333 3.629 3.960 0.003 0.000 0.295 241 G C 0.269 175.213 174.900 0.074 0.000 1.165 241 G CA 0.514 45.664 45.100 0.084 0.000 0.977 241 G HN 0.536 nan 8.290 nan 0.000 0.546 242 D N 0.499 120.943 120.400 0.072 0.000 2.339 242 D HA 0.212 4.854 4.640 0.003 0.000 0.217 242 D C 0.070 176.262 176.300 -0.179 0.000 1.050 242 D CA 0.375 54.348 54.000 -0.045 0.000 0.856 242 D CB 0.118 40.864 40.800 -0.090 0.000 0.922 242 D HN 0.321 nan 8.370 nan 0.000 0.518 243 Y N 0.369 120.647 120.300 -0.036 0.000 2.341 243 Y HA 0.272 4.824 4.550 0.003 0.000 0.340 243 Y C 0.434 176.289 175.900 -0.074 0.000 0.997 243 Y CA -0.630 57.433 58.100 -0.062 0.000 1.149 243 Y CB 1.047 39.462 38.460 -0.075 0.000 1.171 243 Y HN -0.154 nan 8.280 nan 0.000 0.494 244 c N 1.126 119.724 118.600 -0.003 0.000 2.889 244 c HA 0.631 5.203 4.570 0.003 0.000 0.307 244 c C -0.027 174.007 174.090 -0.094 0.000 1.251 244 c CA -1.038 55.232 56.329 -0.098 0.000 1.593 244 c CB 1.808 44.145 42.510 -0.287 0.000 2.104 244 c HN 0.810 nan 8.230 nan 0.000 0.476 245 S N 0.414 116.065 115.700 -0.081 0.000 2.610 245 S HA 0.684 5.156 4.470 0.003 0.000 0.273 245 S C -1.036 173.380 174.600 -0.307 0.000 1.274 245 S CA -0.199 57.993 58.200 -0.013 0.000 1.023 245 S CB 0.301 63.532 63.200 0.052 0.000 0.962 245 S HN 0.472 nan 8.310 nan 0.000 0.523 246 F N 1.708 121.637 119.950 -0.035 0.000 2.449 246 F HA 0.481 5.010 4.527 0.003 0.000 0.342 246 F C -0.563 175.313 175.800 0.125 0.000 1.127 246 F CA -0.800 57.179 58.000 -0.035 0.000 0.975 246 F CB 0.844 39.673 39.000 -0.285 0.000 1.146 246 F HN 0.198 nan 8.300 nan 0.000 0.444 247 L N 3.866 125.219 121.223 0.216 0.000 2.295 247 L HA 0.313 4.655 4.340 0.003 0.000 0.285 247 L C 0.289 177.256 176.870 0.163 0.000 1.035 247 L CA -0.416 54.497 54.840 0.121 0.000 0.806 247 L CB 0.932 42.923 42.059 -0.113 0.000 1.214 247 L HN 0.532 nan 8.230 nan 0.000 0.426 248 N N 2.765 121.464 118.700 -0.000 0.000 2.497 248 N HA 0.026 4.768 4.740 0.003 0.000 0.268 248 N C 0.674 176.015 175.510 -0.281 0.000 1.171 248 N CA 0.018 52.798 53.050 -0.450 0.000 0.948 248 N CB 0.976 39.124 38.487 -0.565 0.000 1.069 248 N HN 0.576 nan 8.380 nan 0.000 0.460 249 K N 2.375 122.591 120.400 -0.306 0.000 2.148 249 K HA -0.176 4.146 4.320 0.003 0.000 0.204 249 K C 1.177 177.687 176.600 -0.149 0.000 1.050 249 K CA 1.055 57.245 56.287 -0.162 0.000 0.942 249 K CB 0.182 32.616 32.500 -0.110 0.000 0.724 249 K HN 0.561 nan 8.250 nan 0.000 0.446 250 E N 1.169 121.251 120.200 -0.197 0.000 2.046 250 E HA -0.109 4.243 4.350 0.003 0.000 0.190 250 E C 1.756 178.284 176.600 -0.121 0.000 0.982 250 E CA 1.840 58.153 56.400 -0.145 0.000 0.800 250 E CB 0.076 29.683 29.700 -0.154 0.000 0.756 250 E HN 0.205 nan 8.360 nan 0.000 0.449 251 S N -0.970 114.647 115.700 -0.139 0.000 2.502 251 S HA 0.123 4.595 4.470 0.003 0.000 0.215 251 S C 0.538 175.083 174.600 -0.093 0.000 1.009 251 S CA 0.234 58.370 58.200 -0.107 0.000 0.908 251 S CB -0.035 63.102 63.200 -0.104 0.000 0.801 251 S HN 0.303 nan 8.310 nan 0.000 0.505 252 N N 0.894 119.535 118.700 -0.097 0.000 2.753 252 N HA -0.140 4.602 4.740 0.003 0.000 0.251 252 N C -0.647 174.822 175.510 -0.068 0.000 1.097 252 N CA 1.099 54.102 53.050 -0.078 0.000 0.786 252 N CB -1.361 37.091 38.487 -0.058 0.000 1.137 252 N HN 0.627 nan 8.380 nan 0.000 0.566 253 K N 0.087 120.454 120.400 -0.055 0.000 2.118 253 K HA 0.408 4.730 4.320 0.003 0.000 0.264 253 K C 0.209 176.850 176.600 0.069 0.000 1.000 253 K CA -0.405 55.877 56.287 -0.010 0.000 0.929 253 K CB 1.270 33.764 32.500 -0.010 0.000 1.021 253 K HN 0.050 nan 8.250 nan 0.000 0.463 254 c N 2.331 120.996 118.600 0.109 0.000 2.536 254 c HA 0.166 4.738 4.570 0.003 0.000 0.396 254 c C 0.185 174.435 174.090 0.267 0.000 1.279 254 c CA -0.760 55.669 56.329 0.166 0.000 2.148 254 c CB -0.270 42.327 42.510 0.144 0.000 2.584 254 c HN 0.640 nan 8.230 nan 0.000 0.579 255 L N 4.013 125.418 121.223 0.303 0.000 2.559 255 L HA 0.196 4.538 4.340 0.003 0.000 0.274 255 L C -0.117 176.894 176.870 0.234 0.000 1.205 255 L CA 1.165 56.116 54.840 0.185 0.000 0.907 255 L CB -0.119 41.867 42.059 -0.123 0.000 1.153 255 L HN 0.776 nan 8.230 nan 0.000 0.490 256 D N 3.284 123.804 120.400 0.200 0.000 2.671 256 D HA 0.541 5.182 4.640 0.003 0.000 0.232 256 D C -1.464 174.909 176.300 0.122 0.000 1.114 256 D CA -0.467 53.644 54.000 0.184 0.000 0.858 256 D CB 1.917 42.848 40.800 0.218 0.000 1.544 256 D HN 0.286 nan 8.370 nan 0.000 0.471 257 V N 2.457 122.413 119.914 0.070 0.000 2.435 257 V HA 0.405 4.527 4.120 0.003 0.000 0.290 257 V C 0.439 176.499 176.094 -0.057 0.000 1.030 257 V CA -0.951 61.361 62.300 0.020 0.000 0.881 257 V CB 1.227 33.055 31.823 0.008 0.000 0.983 257 V HN 0.751 nan 8.190 nan 0.000 0.445 258 S N 4.637 120.291 115.700 -0.077 0.000 2.558 258 S HA 0.424 4.896 4.470 0.003 0.000 0.293 258 S C 0.831 175.345 174.600 -0.143 0.000 1.292 258 S CA 0.567 58.678 58.200 -0.149 0.000 1.063 258 S CB 0.030 63.159 63.200 -0.120 0.000 0.831 258 S HN 2.322 nan 8.310 nan 0.000 0.499 259 G N 3.619 112.301 108.800 -0.198 0.000 2.528 259 G HA2 -0.259 3.703 3.960 0.003 0.000 0.262 259 G HA3 -0.259 3.703 3.960 0.003 0.000 0.262 259 G C -0.056 174.772 174.900 -0.121 0.000 1.200 259 G CA 0.700 45.710 45.100 -0.149 0.000 0.951 259 G HN 1.612 nan 8.290 nan 0.000 0.566 260 D N -1.917 118.428 120.400 -0.090 0.000 2.538 260 D HA 0.184 4.826 4.640 0.003 0.000 0.241 260 D C 1.470 177.724 176.300 -0.077 0.000 1.297 260 D CA 0.381 54.334 54.000 -0.079 0.000 0.804 260 D CB -0.029 40.732 40.800 -0.065 0.000 1.122 260 D HN 0.319 nan 8.370 nan 0.000 0.519 261 Q N 0.566 120.322 119.800 -0.073 0.000 2.392 261 Q HA 0.258 4.600 4.340 0.003 0.000 0.203 261 Q C 1.346 177.301 176.000 -0.076 0.000 0.917 261 Q CA 0.908 56.669 55.803 -0.070 0.000 0.939 261 Q CB 0.536 29.239 28.738 -0.058 0.000 1.063 261 Q HN 0.520 nan 8.270 nan 0.000 0.516 262 G N 1.391 110.144 108.800 -0.079 0.000 2.160 262 G HA2 -0.307 3.655 3.960 0.003 0.000 0.251 262 G HA3 -0.307 3.655 3.960 0.003 0.000 0.251 262 G C 0.786 175.658 174.900 -0.046 0.000 1.008 262 G CA 1.077 46.127 45.100 -0.083 0.000 0.724 262 G HN 0.449 nan 8.290 nan 0.000 0.514 263 T N -3.502 111.031 114.554 -0.035 0.000 2.971 263 T HA 0.545 4.897 4.350 0.003 0.000 0.252 263 T C 1.561 176.264 174.700 0.005 0.000 1.022 263 T CA 1.160 63.248 62.100 -0.019 0.000 0.980 263 T CB 0.959 69.808 68.868 -0.032 0.000 1.044 263 T HN 1.214 nan 8.240 nan 0.000 0.501 264 G N 0.786 109.586 108.800 -0.001 0.000 2.695 264 G HA2 0.464 4.426 3.960 0.003 0.000 0.213 264 G HA3 0.464 4.426 3.960 0.003 0.000 0.213 264 G C -0.969 173.946 174.900 0.025 0.000 1.406 264 G CA -0.440 44.666 45.100 0.009 0.000 1.049 264 G HN 0.222 nan 8.290 nan 0.000 0.573 265 D N -0.973 119.436 120.400 0.015 0.000 2.362 265 D HA 0.337 4.979 4.640 0.003 0.000 0.242 265 D C -0.205 176.107 176.300 0.020 0.000 1.132 265 D CA 0.002 54.015 54.000 0.022 0.000 0.907 265 D CB 1.496 42.304 40.800 0.014 0.000 1.195 265 D HN -0.040 nan 8.370 nan 0.000 0.429 266 V N 1.922 121.853 119.914 0.027 0.000 2.459 266 V HA 0.782 4.904 4.120 0.003 0.000 0.295 266 V C 0.949 177.067 176.094 0.040 0.000 1.029 266 V CA -0.221 62.096 62.300 0.028 0.000 0.874 266 V CB 1.322 33.140 31.823 -0.008 0.000 0.985 266 V HN 0.697 nan 8.190 nan 0.000 0.438 267 G N 2.735 111.579 108.800 0.073 0.000 2.911 267 G HA2 0.728 4.690 3.960 0.003 0.000 0.299 267 G HA3 0.728 4.690 3.960 0.003 0.000 0.299 267 G C -0.541 174.470 174.900 0.185 0.000 1.283 267 G CA 0.038 45.211 45.100 0.122 0.000 0.805 267 G HN 0.727 nan 8.290 nan 0.000 0.548 268 T N -2.468 112.224 114.554 0.231 0.000 2.888 268 T HA 0.689 5.041 4.350 0.003 0.000 0.284 268 T C -1.085 173.830 174.700 0.358 0.000 1.017 268 T CA -0.656 61.605 62.100 0.270 0.000 1.022 268 T CB 2.290 71.287 68.868 0.216 0.000 1.013 268 T HN 0.686 nan 8.240 nan 0.000 0.465 269 W N 1.893 123.235 121.300 0.070 0.000 3.137 269 W HA 0.344 5.006 4.660 0.004 0.000 0.324 269 W C -0.973 175.574 176.519 0.047 0.000 1.253 269 W CA -0.918 56.456 57.345 0.049 0.000 1.183 269 W CB 2.018 31.506 29.460 0.047 0.000 1.424 269 W HN 0.867 nan 8.180 nan 0.000 0.566 270 Q N 2.477 121.993 119.800 -0.472 0.000 2.549 270 Q HA -0.008 4.334 4.340 0.003 0.000 0.347 270 Q C -0.301 175.750 176.000 0.085 0.000 1.081 270 Q CA 1.017 56.679 55.803 -0.235 0.000 1.093 270 Q CB 0.113 28.623 28.738 -0.381 0.000 1.067 270 Q HN 0.358 nan 8.270 nan 0.000 0.398 271 c N 4.902 123.557 118.600 0.092 0.000 2.642 271 c HA 0.143 4.715 4.570 0.003 0.000 0.420 271 c C 0.881 175.082 174.090 0.186 0.000 1.349 271 c CA 0.340 56.772 56.329 0.172 0.000 1.821 271 c CB -0.499 42.133 42.510 0.204 0.000 2.637 271 c HN 1.030 nan 8.230 nan 0.000 0.605 272 D N -0.860 119.656 120.400 0.194 0.000 2.516 272 D HA 0.210 4.851 4.640 0.003 0.000 0.241 272 D C 1.182 177.544 176.300 0.104 0.000 1.246 272 D CA 0.494 54.583 54.000 0.148 0.000 0.808 272 D CB -0.489 40.412 40.800 0.168 0.000 1.147 272 D HN 0.912 nan 8.370 nan 0.000 0.527 273 G N 0.642 109.515 108.800 0.121 0.000 2.189 273 G HA2 -0.291 3.671 3.960 0.003 0.000 0.267 273 G HA3 -0.291 3.671 3.960 0.003 0.000 0.267 273 G C 0.083 175.000 174.900 0.028 0.000 0.975 273 G CA 0.548 45.688 45.100 0.066 0.000 0.644 273 G HN 0.420 nan 8.290 nan 0.000 0.537 274 L N 0.623 121.863 121.223 0.028 0.000 2.417 274 L HA 0.271 4.613 4.340 0.003 0.000 0.268 274 L C -0.356 176.484 176.870 -0.050 0.000 1.158 274 L CA -1.757 53.075 54.840 -0.015 0.000 0.819 274 L CB 0.831 42.882 42.059 -0.012 0.000 1.112 274 L HN -0.113 nan 8.230 nan 0.000 0.458 275 P HA -0.177 nan 4.420 nan 0.000 0.219 275 P C 0.742 177.917 177.300 -0.208 0.000 1.146 275 P CA 1.101 64.108 63.100 -0.155 0.000 0.808 275 P CB -0.070 31.521 31.700 -0.180 0.000 0.779 276 D N -0.209 120.086 120.400 -0.176 0.000 2.350 276 D HA -0.167 4.475 4.640 0.003 0.000 0.216 276 D C 1.235 177.380 176.300 -0.259 0.000 0.968 276 D CA 0.694 54.558 54.000 -0.227 0.000 0.894 276 D CB -0.626 40.089 40.800 -0.142 0.000 0.909 276 D HN 0.277 nan 8.370 nan 0.000 0.520 277 Q N -0.191 119.524 119.800 -0.141 0.000 2.222 277 Q HA 0.211 4.553 4.340 0.003 0.000 0.206 277 Q C 0.001 175.982 176.000 -0.031 0.000 0.877 277 Q CA -0.055 55.735 55.803 -0.023 0.000 0.958 277 Q CB 0.635 29.428 28.738 0.092 0.000 1.075 277 Q HN 0.153 nan 8.270 nan 0.000 0.483 278 R N -0.036 120.311 120.500 -0.254 0.000 2.686 278 R HA 0.567 4.909 4.340 0.003 0.000 0.286 278 R C -1.286 174.815 176.300 -0.332 0.000 0.969 278 R CA -0.481 55.553 56.100 -0.111 0.000 0.898 278 R CB 1.469 31.764 30.300 -0.008 0.000 1.183 278 R HN -0.080 nan 8.270 nan 0.000 0.456 279 F N 0.716 120.712 119.950 0.075 0.000 2.578 279 F HA 0.417 4.946 4.527 0.003 0.000 0.311 279 F C -0.069 175.588 175.800 -0.238 0.000 1.094 279 F CA -0.889 57.093 58.000 -0.030 0.000 0.923 279 F CB 2.031 40.910 39.000 -0.202 0.000 1.230 279 F HN 0.182 nan 8.300 nan 0.000 0.450 280 K N 2.005 122.248 120.400 -0.263 0.000 2.221 280 K HA 0.410 4.732 4.320 0.003 0.000 0.258 280 K C -1.532 174.875 176.600 -0.321 0.000 0.944 280 K CA -0.593 55.380 56.287 -0.524 0.000 0.823 280 K CB 1.059 32.925 32.500 -1.056 0.000 1.113 280 K HN 0.670 nan 8.250 nan 0.000 0.431 281 W N 3.302 124.549 121.300 -0.088 0.000 2.308 281 W HA 0.208 4.870 4.660 0.003 0.000 0.324 281 W C -0.393 176.180 176.519 0.090 0.000 1.387 281 W CA -0.720 56.635 57.345 0.017 0.000 1.250 281 W CB 0.834 30.340 29.460 0.076 0.000 1.257 281 W HN 0.070 nan 8.180 nan 0.000 0.554 282 V N 6.760 126.862 119.914 0.312 0.000 2.350 282 V HA 0.537 4.659 4.120 0.003 0.000 0.285 282 V C -0.334 175.937 176.094 0.295 0.000 1.014 282 V CA -0.807 61.599 62.300 0.176 0.000 0.831 282 V CB -0.243 31.647 31.823 0.111 0.000 1.000 282 V HN 0.380 nan 8.190 nan 0.000 0.433 283 F N 1.407 121.444 119.950 0.145 0.000 2.686 283 F HA 0.739 5.268 4.527 0.003 0.000 0.311 283 F C -0.955 175.040 175.800 0.324 0.000 1.128 283 F CA -1.217 56.962 58.000 0.300 0.000 0.946 283 F CB 1.305 40.475 39.000 0.283 0.000 1.336 283 F HN 0.235 nan 8.300 nan 0.000 0.457 284 D N 0.934 121.663 120.400 0.548 0.000 2.210 284 D HA 0.212 4.854 4.640 0.003 0.000 0.249 284 D C -1.252 175.382 176.300 0.558 0.000 1.062 284 D CA 0.032 54.265 54.000 0.388 0.000 0.891 284 D CB 1.663 42.733 40.800 0.450 0.000 1.186 284 D HN 0.610 nan 8.370 nan 0.000 0.432 285 D N 1.007 121.569 120.400 0.271 0.000 2.343 285 D HA 0.190 4.832 4.640 0.003 0.000 0.255 285 D C -0.774 175.670 176.300 0.240 0.000 1.187 285 D CA 0.191 54.369 54.000 0.297 0.000 0.875 285 D CB 0.459 41.322 40.800 0.105 0.000 1.136 285 D HN 0.127 nan 8.370 nan 0.000 0.469 286 W N 2.243 123.656 121.300 0.188 0.000 2.785 286 W HA 0.295 4.956 4.660 0.002 0.000 0.333 286 W C 0.004 176.569 176.519 0.076 0.000 1.062 286 W CA -0.879 56.527 57.345 0.101 0.000 1.233 286 W CB 0.954 30.441 29.460 0.045 0.000 1.413 286 W HN 0.203 nan 8.180 nan 0.000 0.489 287 E N 1.444 121.789 120.200 0.241 0.000 2.413 287 E HA 0.075 4.427 4.350 0.003 0.000 0.263 287 E C -0.183 176.505 176.600 0.147 0.000 1.015 287 E CA -0.219 56.274 56.400 0.155 0.000 0.916 287 E CB 0.893 30.655 29.700 0.102 0.000 0.947 287 E HN 0.133 nan 8.360 nan 0.000 0.440 288 V N 5.097 125.072 119.914 0.101 0.000 2.555 288 V HA -0.065 4.057 4.120 0.003 0.000 0.299 288 V C -1.914 174.213 176.094 0.054 0.000 1.012 288 V CA -0.525 61.815 62.300 0.066 0.000 1.180 288 V CB -0.565 31.286 31.823 0.048 0.000 0.887 288 V HN 0.558 nan 8.190 nan 0.000 0.476 289 P HA 0.231 nan 4.420 nan 0.000 0.269 289 P C -0.291 177.028 177.300 0.031 0.000 1.209 289 P CA 0.052 63.167 63.100 0.025 0.000 0.776 289 P CB 0.441 32.128 31.700 -0.021 0.000 0.876 290 T N 1.127 115.701 114.554 0.034 0.000 2.841 290 T HA 0.655 5.007 4.350 0.003 0.000 0.283 290 T C -0.481 174.233 174.700 0.022 0.000 1.000 290 T CA -0.483 61.637 62.100 0.033 0.000 0.977 290 T CB 1.514 70.396 68.868 0.024 0.000 0.979 290 T HN 0.352 nan 8.240 nan 0.000 0.446 291 A N 2.758 125.608 122.820 0.050 0.000 2.305 291 A HA 0.855 5.177 4.320 0.003 0.000 0.322 291 A C 0.439 178.045 177.584 0.037 0.000 1.187 291 A CA -0.638 51.396 52.037 -0.006 0.000 0.825 291 A CB 0.489 19.479 19.000 -0.017 0.000 1.164 291 A HN 0.930 nan 8.150 nan 0.000 0.498 292 T N -1.573 112.896 114.554 -0.142 0.000 2.812 292 T HA 0.703 5.055 4.350 0.003 0.000 0.294 292 T C -1.136 173.370 174.700 -0.324 0.000 1.159 292 T CA -0.669 61.377 62.100 -0.091 0.000 1.008 292 T CB 0.892 69.765 68.868 0.008 0.000 1.289 292 T HN 0.611 nan 8.240 nan 0.000 0.514 293 W N 0.995 122.390 121.300 0.158 0.000 2.587 293 W HA 0.610 5.272 4.660 0.004 0.000 0.324 293 W C -0.243 176.469 176.519 0.322 0.000 1.040 293 W CA -0.621 56.840 57.345 0.194 0.000 1.222 293 W CB 1.572 31.096 29.460 0.106 0.000 1.381 293 W HN 0.508 nan 8.180 nan 0.000 0.483 294 N N 3.457 122.484 118.700 0.545 0.000 2.399 294 N HA 0.344 5.086 4.740 0.003 0.000 0.295 294 N C -0.625 175.110 175.510 0.376 0.000 1.048 294 N CA -0.795 52.504 53.050 0.415 0.000 0.886 294 N CB 1.812 40.423 38.487 0.207 0.000 1.185 294 N HN 0.444 nan 8.380 nan 0.000 0.487 295 M N 2.458 122.137 119.600 0.130 0.000 2.217 295 M HA 0.031 4.513 4.480 0.003 0.000 0.352 295 M C 0.405 176.583 176.300 -0.204 0.000 1.376 295 M CA -0.029 55.015 55.300 -0.428 0.000 1.107 295 M CB 0.606 32.878 32.600 -0.546 0.000 1.723 295 M HN 0.286 nan 8.290 nan 0.000 0.461 296 V N 3.720 123.494 119.914 -0.233 0.000 2.795 296 V HA 0.384 4.506 4.120 0.003 0.000 0.243 296 V C 0.893 176.912 176.094 -0.125 0.000 1.069 296 V CA 0.940 63.173 62.300 -0.111 0.000 1.089 296 V CB 0.258 32.050 31.823 -0.052 0.000 0.756 296 V HN 1.016 nan 8.190 nan 0.000 0.471 297 G N -1.657 107.028 108.800 -0.191 0.000 2.411 297 G HA2 0.451 4.413 3.960 0.003 0.000 0.295 297 G HA3 0.451 4.413 3.960 0.003 0.000 0.295 297 G C -1.719 173.089 174.900 -0.154 0.000 1.542 297 G CA -0.250 44.766 45.100 -0.141 0.000 0.814 297 G HN 0.069 nan 8.290 nan 0.000 0.557 298 c N 0.103 118.651 118.600 -0.088 0.000 2.707 298 c HA 0.881 5.453 4.570 0.003 0.000 0.313 298 c C -1.054 173.051 174.090 0.025 0.000 1.209 298 c CA -0.612 55.703 56.329 -0.023 0.000 1.635 298 c CB 2.116 44.608 42.510 -0.031 0.000 2.206 298 c HN 0.804 nan 8.230 nan 0.000 0.485 299 D N 0.509 120.964 120.400 0.092 0.000 2.575 299 D HA 0.257 4.898 4.640 0.003 0.000 0.250 299 D C 0.485 176.840 176.300 0.091 0.000 1.279 299 D CA -0.261 53.790 54.000 0.086 0.000 0.925 299 D CB 1.243 42.105 40.800 0.104 0.000 1.261 299 D HN 0.718 nan 8.370 nan 0.000 0.567 300 Q N 1.905 121.735 119.800 0.049 0.000 2.472 300 Q HA -0.014 4.328 4.340 0.003 0.000 0.208 300 Q C 0.025 176.041 176.000 0.027 0.000 0.958 300 Q CA 0.670 56.492 55.803 0.032 0.000 0.932 300 Q CB -0.227 28.523 28.738 0.021 0.000 1.007 300 Q HN 0.269 nan 8.270 nan 0.000 0.508 301 N N -0.742 117.981 118.700 0.037 0.000 2.390 301 N HA 0.348 5.090 4.740 0.003 0.000 0.259 301 N C -0.246 175.289 175.510 0.042 0.000 1.395 301 N CA 0.178 53.246 53.050 0.030 0.000 0.852 301 N CB 1.347 39.845 38.487 0.018 0.000 1.371 301 N HN 0.190 nan 8.380 nan 0.000 0.491 302 G N -0.398 108.448 108.800 0.077 0.000 2.428 302 G HA2 0.300 4.262 3.960 0.003 0.000 0.305 302 G HA3 0.300 4.262 3.960 0.003 0.000 0.305 302 G C -1.719 173.304 174.900 0.205 0.000 1.260 302 G CA -0.976 44.181 45.100 0.096 0.000 0.853 302 G HN 0.079 nan 8.290 nan 0.000 0.480 303 K N -0.514 119.966 120.400 0.133 0.000 2.202 303 K HA 0.541 4.863 4.320 0.003 0.000 0.264 303 K C -0.491 176.061 176.600 -0.080 0.000 1.010 303 K CA -0.379 55.927 56.287 0.033 0.000 0.940 303 K CB 1.911 34.337 32.500 -0.124 0.000 0.983 303 K HN 0.173 nan 8.250 nan 0.000 0.475 304 V N 1.595 121.327 119.914 -0.303 0.000 2.472 304 V HA 0.242 4.364 4.120 0.003 0.000 0.290 304 V C -0.318 175.611 176.094 -0.277 0.000 1.037 304 V CA -0.182 61.986 62.300 -0.220 0.000 0.908 304 V CB 1.624 33.337 31.823 -0.183 0.000 0.985 304 V HN 0.732 nan 8.190 nan 0.000 0.454 305 S N 3.380 118.978 115.700 -0.169 0.000 2.547 305 S HA 0.801 5.273 4.470 0.003 0.000 0.281 305 S C -1.303 173.249 174.600 -0.079 0.000 1.118 305 S CA -0.491 57.619 58.200 -0.150 0.000 0.947 305 S CB 1.693 64.815 63.200 -0.130 0.000 1.053 305 S HN 0.709 nan 8.310 nan 0.000 0.482 306 Q N 1.714 121.489 119.800 -0.043 0.000 2.527 306 Q HA 0.340 4.682 4.340 0.003 0.000 0.280 306 Q C -1.816 174.198 176.000 0.023 0.000 0.977 306 Q CA -0.603 55.194 55.803 -0.010 0.000 0.837 306 Q CB 1.391 30.123 28.738 -0.010 0.000 1.454 306 Q HN 0.616 nan 8.270 nan 0.000 0.387 307 Q N 2.182 121.993 119.800 0.019 0.000 2.296 307 Q HA 0.382 4.724 4.340 0.003 0.000 0.262 307 Q C -0.248 175.772 176.000 0.033 0.000 0.981 307 Q CA 0.030 55.851 55.803 0.030 0.000 0.905 307 Q CB 0.778 29.528 28.738 0.020 0.000 1.186 307 Q HN 0.454 nan 8.270 nan 0.000 0.399 308 I N 1.788 122.382 120.570 0.040 0.000 2.406 308 I HA 0.306 4.478 4.170 0.003 0.000 0.290 308 I C 0.005 176.133 176.117 0.018 0.000 0.999 308 I CA -0.367 60.949 61.300 0.027 0.000 1.124 308 I CB 1.594 39.604 38.000 0.017 0.000 1.289 308 I HN 0.370 nan 8.210 nan 0.000 0.441 309 S N 4.629 120.340 115.700 0.018 0.000 2.568 309 S HA 0.372 4.844 4.470 0.003 0.000 0.302 309 S C -0.132 174.485 174.600 0.028 0.000 1.082 309 S CA -0.724 57.492 58.200 0.025 0.000 1.009 309 S CB 1.873 65.093 63.200 0.032 0.000 1.069 309 S HN 0.636 nan 8.310 nan 0.000 0.500 310 N N 1.813 120.542 118.700 0.047 0.000 2.406 310 N HA 0.322 5.064 4.740 0.003 0.000 0.251 310 N C -0.534 175.048 175.510 0.119 0.000 1.069 310 N CA -0.134 52.971 53.050 0.093 0.000 0.947 310 N CB 0.461 39.023 38.487 0.124 0.000 1.111 310 N HN 0.627 nan 8.380 nan 0.000 0.497 311 T N 1.229 115.870 114.554 0.146 0.000 2.887 311 T HA 0.635 4.987 4.350 0.003 0.000 0.288 311 T C -0.215 174.641 174.700 0.261 0.000 1.021 311 T CA -0.828 61.367 62.100 0.159 0.000 1.000 311 T CB 0.791 69.725 68.868 0.110 0.000 1.034 311 T HN 0.281 nan 8.240 nan 0.000 0.467 312 I N 2.370 123.077 120.570 0.229 0.000 2.533 312 I HA 0.522 4.693 4.170 0.003 0.000 0.290 312 I C -0.140 176.115 176.117 0.230 0.000 1.056 312 I CA -0.880 60.587 61.300 0.280 0.000 1.057 312 I CB 2.398 40.544 38.000 0.242 0.000 1.240 312 I HN 0.885 nan 8.210 nan 0.000 0.423 313 S N 6.377 122.231 115.700 0.256 0.000 2.502 313 S HA 0.820 5.292 4.470 0.003 0.000 0.304 313 S C -1.121 173.699 174.600 0.367 0.000 1.097 313 S CA -0.408 57.940 58.200 0.247 0.000 1.045 313 S CB 1.656 64.967 63.200 0.184 0.000 1.019 313 S HN 0.474 nan 8.310 nan 0.000 0.481 314 F N 2.494 122.518 119.950 0.123 0.000 2.678 314 F HA 0.470 4.999 4.527 0.003 0.000 0.308 314 F C 1.011 176.866 175.800 0.091 0.000 1.118 314 F CA -0.381 57.695 58.000 0.127 0.000 0.959 314 F CB 1.520 40.621 39.000 0.168 0.000 1.305 314 F HN 0.700 nan 8.300 nan 0.000 0.443 315 S N 1.203 116.607 115.700 -0.493 0.000 2.399 315 S HA 0.004 4.476 4.470 0.003 0.000 0.231 315 S C 0.619 175.038 174.600 -0.302 0.000 1.022 315 S CA 1.186 59.154 58.200 -0.387 0.000 0.983 315 S CB -0.657 62.280 63.200 -0.438 0.000 0.803 315 S HN 0.868 nan 8.310 nan 0.000 0.480 316 S N -0.249 115.207 115.700 -0.407 0.000 2.806 316 S HA 0.596 5.067 4.470 0.003 0.000 0.315 316 S C -0.392 174.323 174.600 0.191 0.000 1.127 316 S CA -0.806 57.354 58.200 -0.066 0.000 0.918 316 S CB 0.741 63.909 63.200 -0.053 0.000 1.240 316 S HN 0.167 nan 8.310 nan 0.000 0.552 317 T N 1.707 116.362 114.554 0.169 0.000 2.928 317 T HA 0.239 4.590 4.350 0.003 0.000 0.305 317 T C 0.023 174.873 174.700 0.250 0.000 1.035 317 T CA -0.221 61.984 62.100 0.175 0.000 1.145 317 T CB 0.222 69.151 68.868 0.100 0.000 0.963 317 T HN 0.498 nan 8.240 nan 0.000 0.545 318 V N 5.884 125.913 119.914 0.191 0.000 2.287 318 V HA 0.124 4.246 4.120 0.003 0.000 0.246 318 V C 1.367 177.478 176.094 0.029 0.000 1.165 318 V CA -0.568 61.801 62.300 0.113 0.000 1.088 318 V CB -1.171 30.678 31.823 0.043 0.000 1.242 318 V HN 1.112 nan 8.190 nan 0.000 0.497 319 T N 1.543 116.129 114.554 0.053 0.000 2.726 319 T HA 0.441 4.793 4.350 0.003 0.000 0.294 319 T C 1.592 176.260 174.700 -0.053 0.000 1.013 319 T CA 0.052 62.156 62.100 0.006 0.000 0.996 319 T CB 1.412 70.302 68.868 0.036 0.000 1.016 319 T HN 0.510 nan 8.240 nan 0.000 0.529 320 A N 0.852 123.626 122.820 -0.076 0.000 1.940 320 A HA 0.095 4.417 4.320 0.003 0.000 0.219 320 A C 2.491 179.981 177.584 -0.158 0.000 1.176 320 A CA 1.989 53.952 52.037 -0.124 0.000 0.631 320 A CB -1.791 17.144 19.000 -0.109 0.000 0.814 320 A HN 1.103 nan 8.150 nan 0.000 0.446 321 G N -0.530 108.206 108.800 -0.107 0.000 2.459 321 G HA2 -0.162 3.800 3.960 0.003 0.000 0.217 321 G HA3 -0.162 3.800 3.960 0.003 0.000 0.217 321 G C 1.526 176.331 174.900 -0.158 0.000 1.183 321 G CA 1.334 46.359 45.100 -0.124 0.000 0.776 321 G HN 0.340 nan 8.290 nan 0.000 0.552 322 V N 1.528 121.408 119.914 -0.057 0.000 2.343 322 V HA -0.108 4.014 4.120 0.003 0.000 0.247 322 V C 3.321 179.279 176.094 -0.225 0.000 1.051 322 V CA 1.992 64.253 62.300 -0.065 0.000 1.036 322 V CB -0.799 31.054 31.823 0.050 0.000 0.654 322 V HN 0.491 nan 8.190 nan 0.000 0.451 323 A N -0.608 122.136 122.820 -0.126 0.000 1.933 323 A HA -0.172 4.150 4.320 0.003 0.000 0.218 323 A C 2.454 179.968 177.584 -0.117 0.000 1.175 323 A CA 2.009 54.058 52.037 0.021 0.000 0.628 323 A CB -0.701 18.215 19.000 -0.139 0.000 0.814 323 A HN 0.327 nan 8.150 nan 0.000 0.444 324 V N -0.310 119.378 119.914 -0.376 0.000 2.427 324 V HA -0.168 3.953 4.120 0.003 0.000 0.248 324 V C 2.503 178.143 176.094 -0.756 0.000 1.051 324 V CA 2.624 64.543 62.300 -0.634 0.000 1.048 324 V CB -0.442 30.777 31.823 -1.006 0.000 0.666 324 V HN 0.553 nan 8.190 nan 0.000 0.456 325 E N 0.010 119.773 120.200 -0.729 0.000 2.038 325 E HA -0.161 4.191 4.350 0.003 0.000 0.195 325 E C 2.140 178.268 176.600 -0.786 0.000 1.000 325 E CA 1.843 57.908 56.400 -0.558 0.000 0.803 325 E CB -0.694 28.762 29.700 -0.407 0.000 0.750 325 E HN 0.482 nan 8.360 nan 0.000 0.448 326 V N 0.165 119.488 119.914 -0.985 0.000 2.358 326 V HA -0.209 3.913 4.120 0.003 0.000 0.246 326 V C 2.483 177.986 176.094 -0.985 0.000 1.047 326 V CA 1.821 63.385 62.300 -1.226 0.000 1.035 326 V CB -0.640 30.231 31.823 -1.585 0.000 0.658 326 V HN 0.243 nan 8.190 nan 0.000 0.452 327 S N -0.085 115.195 115.700 -0.700 0.000 2.359 327 S HA -0.220 4.252 4.470 0.003 0.000 0.224 327 S C 2.243 176.594 174.600 -0.416 0.000 1.035 327 S CA 2.237 60.192 58.200 -0.409 0.000 1.018 327 S CB -0.293 62.841 63.200 -0.110 0.000 0.876 327 S HN 0.645 nan 8.310 nan 0.000 0.448 328 S N 0.450 115.850 115.700 -0.500 0.000 2.383 328 S HA -0.066 4.406 4.470 0.003 0.000 0.227 328 S C 2.001 176.098 174.600 -0.838 0.000 1.026 328 S CA 1.556 59.338 58.200 -0.697 0.000 0.981 328 S CB -0.776 61.874 63.200 -0.916 0.000 0.818 328 S HN 0.654 nan 8.310 nan 0.000 0.472 329 T N 2.773 116.917 114.554 -0.684 0.000 2.708 329 T HA 0.019 4.371 4.350 0.003 0.000 0.266 329 T C 1.754 176.291 174.700 -0.271 0.000 1.037 329 T CA 1.100 62.978 62.100 -0.371 0.000 1.146 329 T CB -0.433 68.271 68.868 -0.273 0.000 0.865 329 T HN 0.294 nan 8.240 nan 0.000 0.435 330 I N 0.868 121.235 120.570 -0.338 0.000 2.163 330 I HA -0.193 3.979 4.170 0.003 0.000 0.243 330 I C 2.746 178.767 176.117 -0.159 0.000 1.085 330 I CA 1.454 62.617 61.300 -0.228 0.000 1.347 330 I CB -0.348 37.495 38.000 -0.262 0.000 1.044 330 I HN 0.314 nan 8.210 nan 0.000 0.408 331 E N 0.865 120.954 120.200 -0.185 0.000 2.160 331 E HA -0.302 4.049 4.350 0.003 0.000 0.195 331 E C 2.041 178.584 176.600 -0.095 0.000 0.991 331 E CA 1.214 57.546 56.400 -0.113 0.000 0.810 331 E CB 0.103 29.759 29.700 -0.073 0.000 0.742 331 E HN 0.178 nan 8.360 nan 0.000 0.466 332 K N -0.332 119.998 120.400 -0.117 0.000 2.148 332 K HA -0.018 4.304 4.320 0.003 0.000 0.204 332 K C 0.044 176.605 176.600 -0.064 0.000 1.050 332 K CA 1.098 57.335 56.287 -0.084 0.000 0.942 332 K CB 0.459 32.946 32.500 -0.022 0.000 0.724 332 K HN 0.183 nan 8.250 nan 0.000 0.446 333 G N -1.327 107.442 108.800 -0.051 0.000 2.378 333 G HA2 0.362 4.323 3.960 0.003 0.000 0.302 333 G HA3 0.362 4.323 3.960 0.003 0.000 0.302 333 G C -1.965 172.927 174.900 -0.013 0.000 1.669 333 G CA -0.692 44.392 45.100 -0.026 0.000 0.920 333 G HN -0.024 nan 8.290 nan 0.000 0.697 334 V N 1.963 121.882 119.914 0.008 0.000 2.789 334 V HA 0.614 4.736 4.120 0.003 0.000 0.311 334 V C -0.061 176.068 176.094 0.058 0.000 1.073 334 V CA -0.792 61.524 62.300 0.027 0.000 0.921 334 V CB 2.052 33.892 31.823 0.029 0.000 1.009 334 V HN 0.742 nan 8.190 nan 0.000 0.426 335 I N 4.131 124.740 120.570 0.065 0.000 2.353 335 I HA 0.451 4.623 4.170 0.003 0.000 0.293 335 I C -1.016 175.187 176.117 0.143 0.000 0.992 335 I CA -0.211 61.137 61.300 0.079 0.000 1.268 335 I CB 1.153 39.175 38.000 0.038 0.000 1.387 335 I HN 0.559 nan 8.210 nan 0.000 0.478 336 F N 6.184 126.137 119.950 0.005 0.000 2.539 336 F HA 0.627 5.156 4.527 0.003 0.000 0.318 336 F C 0.554 176.368 175.800 0.024 0.000 1.135 336 F CA -0.798 57.207 58.000 0.008 0.000 0.915 336 F CB 1.585 40.600 39.000 0.025 0.000 1.176 336 F HN 0.637 nan 8.300 nan 0.000 0.440 337 A N 4.988 127.315 122.820 -0.821 0.000 2.560 337 A HA -0.266 4.056 4.320 0.003 0.000 0.299 337 A C 1.002 178.455 177.584 -0.219 0.000 1.484 337 A CA 1.620 53.309 52.037 -0.579 0.000 0.749 337 A CB -2.151 16.431 19.000 -0.697 0.000 1.072 337 A HN 1.100 nan 8.150 nan 0.000 0.426 338 K N -4.546 115.770 120.400 -0.140 0.000 3.587 338 K HA -0.244 4.078 4.320 0.003 0.000 0.294 338 K C 0.440 177.032 176.600 -0.014 0.000 1.279 338 K CA 1.565 57.817 56.287 -0.058 0.000 1.004 338 K CB -2.263 30.207 32.500 -0.051 0.000 1.276 338 K HN 2.208 nan 8.250 nan 0.000 0.459 339 A N 1.427 124.253 122.820 0.010 0.000 2.356 339 A HA 0.616 4.938 4.320 0.003 0.000 0.323 339 A C 0.396 178.025 177.584 0.074 0.000 1.119 339 A CA -0.002 52.063 52.037 0.047 0.000 0.790 339 A CB 0.992 20.030 19.000 0.064 0.000 1.273 339 A HN 0.235 nan 8.150 nan 0.000 0.452 340 T N -0.737 113.853 114.554 0.059 0.000 2.860 340 T HA 0.474 4.826 4.350 0.003 0.000 0.299 340 T C 0.473 175.221 174.700 0.080 0.000 1.045 340 T CA 0.164 62.300 62.100 0.059 0.000 1.071 340 T CB 0.427 69.316 68.868 0.034 0.000 0.985 340 T HN 1.728 nan 8.240 nan 0.000 0.537 341 V N -0.385 119.573 119.914 0.074 0.000 2.975 341 V HA 0.788 4.910 4.120 0.003 0.000 0.318 341 V C 0.543 176.662 176.094 0.042 0.000 1.077 341 V CA -0.788 61.556 62.300 0.073 0.000 1.000 341 V CB 1.113 32.982 31.823 0.077 0.000 1.066 341 V HN 1.292 nan 8.190 nan 0.000 0.452 342 S N 1.099 116.823 115.700 0.040 0.000 2.596 342 S HA 0.184 4.656 4.470 0.003 0.000 0.260 342 S C 1.022 175.625 174.600 0.005 0.000 1.336 342 S CA 0.213 58.427 58.200 0.023 0.000 0.993 342 S CB 1.097 64.314 63.200 0.029 0.000 0.923 342 S HN 0.954 nan 8.310 nan 0.000 0.567 343 V N 2.402 122.315 119.914 -0.002 0.000 2.343 343 V HA -0.217 3.905 4.120 0.003 0.000 0.247 343 V C 2.607 178.685 176.094 -0.028 0.000 1.051 343 V CA 2.464 64.758 62.300 -0.012 0.000 1.036 343 V CB -1.265 30.554 31.823 -0.006 0.000 0.654 343 V HN 1.074 nan 8.190 nan 0.000 0.451 344 K N 0.202 120.588 120.400 -0.023 0.000 2.148 344 K HA -0.076 4.246 4.320 0.003 0.000 0.204 344 K C 1.717 178.253 176.600 -0.107 0.000 1.050 344 K CA 1.653 57.911 56.287 -0.049 0.000 0.942 344 K CB -0.805 31.688 32.500 -0.011 0.000 0.724 344 K HN 0.255 nan 8.250 nan 0.000 0.446 345 V N 2.183 122.062 119.914 -0.058 0.000 2.307 345 V HA -0.258 3.864 4.120 0.003 0.000 0.245 345 V C 2.593 178.597 176.094 -0.150 0.000 1.045 345 V CA 2.275 64.532 62.300 -0.072 0.000 1.024 345 V CB -1.004 30.847 31.823 0.046 0.000 0.651 345 V HN 0.740 nan 8.190 nan 0.000 0.449 346 T N -1.013 113.490 114.554 -0.085 0.000 2.867 346 T HA -0.055 4.297 4.350 0.003 0.000 0.268 346 T C 1.937 176.567 174.700 -0.118 0.000 1.057 346 T CA 1.302 63.352 62.100 -0.083 0.000 1.136 346 T CB -0.407 68.431 68.868 -0.049 0.000 0.874 346 T HN 0.447 nan 8.240 nan 0.000 0.466 347 A N 1.795 124.541 122.820 -0.123 0.000 1.898 347 A HA 0.009 4.331 4.320 0.003 0.000 0.216 347 A C 2.696 180.154 177.584 -0.210 0.000 1.181 347 A CA 1.844 53.812 52.037 -0.116 0.000 0.620 347 A CB -1.027 17.919 19.000 -0.091 0.000 0.819 347 A HN 0.519 nan 8.150 nan 0.000 0.442 348 S N -0.561 114.901 115.700 -0.397 0.000 2.368 348 S HA -0.093 4.379 4.470 0.003 0.000 0.224 348 S C 1.838 176.015 174.600 -0.704 0.000 1.029 348 S CA 1.279 59.063 58.200 -0.693 0.000 0.988 348 S CB -0.388 62.047 63.200 -1.275 0.000 0.838 348 S HN 0.425 nan 8.310 nan 0.000 0.462 349 L N 1.739 122.612 121.223 -0.583 0.000 2.083 349 L HA -0.035 4.307 4.340 0.003 0.000 0.209 349 L C 2.467 179.417 176.870 0.133 0.000 1.083 349 L CA 1.662 56.492 54.840 -0.017 0.000 0.752 349 L CB -0.951 41.177 42.059 0.114 0.000 0.899 349 L HN 0.297 nan 8.230 nan 0.000 0.433 350 S N -0.897 114.796 115.700 -0.011 0.000 2.368 350 S HA -0.243 4.228 4.470 0.003 0.000 0.225 350 S C 2.091 176.718 174.600 0.046 0.000 1.030 350 S CA 1.676 59.875 58.200 -0.003 0.000 0.999 350 S CB -0.167 62.999 63.200 -0.057 0.000 0.844 350 S HN 0.524 nan 8.310 nan 0.000 0.459 351 K N 0.777 121.176 120.400 -0.002 0.000 2.057 351 K HA 0.062 4.384 4.320 0.003 0.000 0.206 351 K C 2.456 179.093 176.600 0.062 0.000 1.050 351 K CA 1.109 57.397 56.287 0.003 0.000 0.935 351 K CB -0.408 32.071 32.500 -0.035 0.000 0.715 351 K HN 0.430 nan 8.250 nan 0.000 0.439 352 A N 1.715 124.634 122.820 0.165 0.000 1.908 352 A HA -0.205 4.117 4.320 0.003 0.000 0.218 352 A C 1.939 179.704 177.584 0.302 0.000 1.181 352 A CA 1.320 53.550 52.037 0.323 0.000 0.627 352 A CB -0.993 18.346 19.000 0.566 0.000 0.818 352 A HN 0.668 nan 8.150 nan 0.000 0.445 353 W N 1.049 122.329 121.300 -0.034 0.000 2.355 353 W HA -0.169 4.493 4.660 0.003 0.000 0.309 353 W C 1.659 177.923 176.519 -0.424 0.000 1.206 353 W CA 2.244 59.185 57.345 -0.673 0.000 1.284 353 W CB -0.790 28.124 29.460 -0.910 0.000 1.145 353 W HN 0.347 nan 8.180 nan 0.000 0.502 354 T N 2.050 116.428 114.554 -0.294 0.000 2.746 354 T HA -0.200 4.152 4.350 0.003 0.000 0.267 354 T C 1.244 175.750 174.700 -0.323 0.000 1.039 354 T CA 1.770 63.658 62.100 -0.354 0.000 1.142 354 T CB -0.421 68.364 68.868 -0.138 0.000 0.866 354 T HN 0.103 nan 8.240 nan 0.000 0.444 355 N N 1.053 119.645 118.700 -0.179 0.000 2.521 355 N HA 0.078 4.820 4.740 0.003 0.000 0.188 355 N C 1.304 176.736 175.510 -0.130 0.000 1.146 355 N CA 0.239 53.218 53.050 -0.119 0.000 0.893 355 N CB -0.051 38.416 38.487 -0.032 0.000 0.975 355 N HN 0.210 nan 8.380 nan 0.000 0.451 356 S N 0.287 115.855 115.700 -0.220 0.000 2.556 356 S HA 0.123 4.595 4.470 0.003 0.000 0.216 356 S C 1.466 175.862 174.600 -0.340 0.000 0.970 356 S CA -0.084 58.003 58.200 -0.187 0.000 0.912 356 S CB 0.355 63.515 63.200 -0.066 0.000 0.790 356 S HN 0.203 nan 8.310 nan 0.000 0.504 357 Q N 1.204 120.743 119.800 -0.435 0.000 2.331 357 Q HA 0.123 4.465 4.340 0.003 0.000 0.203 357 Q C 0.750 176.596 176.000 -0.257 0.000 0.944 357 Q CA 0.487 56.021 55.803 -0.449 0.000 0.892 357 Q CB 0.073 28.507 28.738 -0.506 0.000 0.983 357 Q HN 0.546 nan 8.270 nan 0.000 0.482 358 S N -0.715 114.870 115.700 -0.190 0.000 2.112 358 S HA 0.633 5.105 4.470 0.003 0.000 0.151 358 S C 0.228 174.776 174.600 -0.087 0.000 1.723 358 S CA -0.424 57.700 58.200 -0.128 0.000 1.263 358 S CB 0.763 63.891 63.200 -0.121 0.000 1.194 358 S HN 0.159 nan 8.310 nan 0.000 0.419 359 G N 1.068 109.827 108.800 -0.067 0.000 2.583 359 G HA2 0.702 4.664 3.960 0.003 0.000 0.280 359 G HA3 0.702 4.664 3.960 0.003 0.000 0.280 359 G C -0.282 174.597 174.900 -0.034 0.000 1.376 359 G CA -0.350 44.717 45.100 -0.055 0.000 1.043 359 G HN 1.447 nan 8.290 nan 0.000 0.538 360 T N -1.263 113.282 114.554 -0.015 0.000 0.593 360 T HA -0.019 4.333 4.350 0.003 0.000 0.768 360 T C 0.400 175.100 174.700 -0.001 0.000 0.991 360 T CA 0.955 63.055 62.100 -0.001 0.000 4.047 360 T CB -2.363 66.511 68.868 0.009 0.000 2.286 360 T HN 2.725 nan 8.240 nan 0.000 0.395 361 T N 0.121 114.678 114.554 0.005 0.000 0.831 361 T HA 0.167 4.519 4.350 0.003 0.000 0.756 361 T C 0.822 175.531 174.700 0.016 0.000 0.992 361 T CA 1.118 63.225 62.100 0.011 0.000 3.965 361 T CB -1.559 67.315 68.868 0.010 0.000 2.205 361 T HN 2.690 nan 8.240 nan 0.000 0.387 362 A N 3.265 126.097 122.820 0.019 0.000 1.758 362 A HA 0.167 4.489 4.320 0.003 0.000 0.226 362 A C 0.320 177.920 177.584 0.026 0.000 1.327 362 A CA 0.506 52.556 52.037 0.022 0.000 0.681 362 A CB -2.329 16.683 19.000 0.020 0.000 1.173 362 A HN 2.479 nan 8.150 nan 0.000 0.234 363 I N -0.950 119.640 120.570 0.033 0.000 2.828 363 I HA 0.898 5.070 4.170 0.003 0.000 0.302 363 I C 0.155 176.310 176.117 0.063 0.000 1.101 363 I CA -0.820 60.509 61.300 0.048 0.000 1.031 363 I CB 2.522 40.553 38.000 0.052 0.000 1.231 363 I HN 0.349 nan 8.210 nan 0.000 0.427 364 T N 3.837 118.433 114.554 0.071 0.000 2.743 364 T HA 0.342 4.694 4.350 0.003 0.000 0.293 364 T C -1.075 173.700 174.700 0.124 0.000 0.945 364 T CA 0.126 62.268 62.100 0.070 0.000 1.030 364 T CB 0.176 69.068 68.868 0.040 0.000 0.912 364 T HN 0.490 nan 8.240 nan 0.000 0.483 365 Y N 2.317 122.596 120.300 -0.034 0.000 2.409 365 Y HA 0.517 5.069 4.550 0.003 0.000 0.343 365 Y C -0.293 175.554 175.900 -0.088 0.000 0.973 365 Y CA -0.819 57.248 58.100 -0.055 0.000 1.064 365 Y CB 1.632 40.057 38.460 -0.057 0.000 1.207 365 Y HN 0.556 nan 8.280 nan 0.000 0.452 366 T N 5.110 119.156 114.554 -0.848 0.000 2.807 366 T HA 0.249 4.601 4.350 0.003 0.000 0.279 366 T C -0.995 173.063 174.700 -1.070 0.000 0.993 366 T CA -0.441 61.225 62.100 -0.723 0.000 0.970 366 T CB 0.418 69.047 68.868 -0.397 0.000 0.950 366 T HN 0.727 nan 8.240 nan 0.000 0.441 367 c N 3.836 121.916 118.600 -0.866 0.000 2.428 367 c HA 0.126 4.698 4.570 0.003 0.000 0.362 367 c C 1.529 175.175 174.090 -0.739 0.000 1.114 367 c CA -0.547 55.248 56.329 -0.889 0.000 1.473 367 c CB -1.512 40.179 42.510 -1.365 0.000 2.003 367 c HN 0.853 nan 8.230 nan 0.000 0.526 368 D N 1.627 121.757 120.400 -0.450 0.000 2.240 368 D HA 0.021 4.663 4.640 0.003 0.000 0.206 368 D C 0.326 176.537 176.300 -0.149 0.000 0.963 368 D CA 1.155 55.004 54.000 -0.251 0.000 0.863 368 D CB 0.323 41.005 40.800 -0.196 0.000 0.973 368 D HN 0.627 nan 8.370 nan 0.000 0.501 369 N N -1.246 117.376 118.700 -0.129 0.000 2.284 369 N HA 0.235 4.977 4.740 0.003 0.000 0.289 369 N C -1.046 174.468 175.510 0.007 0.000 1.179 369 N CA -0.642 52.361 53.050 -0.078 0.000 0.774 369 N CB 1.649 40.121 38.487 -0.024 0.000 1.548 369 N HN -0.128 nan 8.380 nan 0.000 0.473 370 Y N 0.032 120.461 120.300 0.214 0.000 2.511 370 Y HA -0.070 4.482 4.550 0.003 0.000 0.347 370 Y C 1.470 177.414 175.900 0.073 0.000 1.257 370 Y CA 0.120 58.324 58.100 0.173 0.000 1.469 370 Y CB 0.450 38.944 38.460 0.058 0.000 1.353 370 Y HN 0.676 nan 8.280 nan 0.000 0.617 371 D N 0.092 120.621 120.400 0.214 0.000 2.221 371 D HA -0.186 4.456 4.640 0.003 0.000 0.204 371 D C 1.889 178.206 176.300 0.027 0.000 0.982 371 D CA 1.827 55.864 54.000 0.062 0.000 0.857 371 D CB -0.002 40.779 40.800 -0.032 0.000 0.934 371 D HN 0.518 nan 8.370 nan 0.000 0.475 372 S N -1.577 114.152 115.700 0.048 0.000 2.522 372 S HA 0.004 4.476 4.470 0.003 0.000 0.227 372 S C 0.530 175.152 174.600 0.036 0.000 0.986 372 S CA 0.774 58.972 58.200 -0.002 0.000 0.929 372 S CB 0.424 63.591 63.200 -0.055 0.000 0.769 372 S HN 0.212 nan 8.310 nan 0.000 0.529 373 D N -0.743 119.710 120.400 0.088 0.000 2.171 373 D HA -0.098 4.544 4.640 0.003 0.000 0.181 373 D C -0.569 175.778 176.300 0.079 0.000 0.884 373 D CA 0.934 54.972 54.000 0.063 0.000 0.964 373 D CB -1.432 39.386 40.800 0.030 0.000 1.271 373 D HN 0.467 nan 8.370 nan 0.000 0.593 374 E N 1.925 122.212 120.200 0.145 0.000 2.404 374 E HA 0.231 4.583 4.350 0.003 0.000 0.261 374 E C 0.451 177.101 176.600 0.084 0.000 1.074 374 E CA -0.011 56.480 56.400 0.151 0.000 0.917 374 E CB 0.561 30.396 29.700 0.225 0.000 0.965 374 E HN 0.184 nan 8.360 nan 0.000 0.433 375 E N 1.935 122.145 120.200 0.017 0.000 2.529 375 E HA -0.107 4.245 4.350 0.003 0.000 0.259 375 E C -0.952 175.492 176.600 -0.260 0.000 0.966 375 E CA -0.063 56.295 56.400 -0.070 0.000 0.937 375 E CB 0.298 29.983 29.700 -0.025 0.000 0.923 375 E HN 0.404 nan 8.360 nan 0.000 0.468 376 F N 4.777 124.375 119.950 -0.586 0.000 2.444 376 F HA 0.076 4.605 4.527 0.003 0.000 0.360 376 F C 1.170 176.750 175.800 -0.368 0.000 1.106 376 F CA 0.347 57.797 58.000 -0.915 0.000 1.170 376 F CB 0.842 39.432 39.000 -0.683 0.000 1.113 376 F HN 0.537 nan 8.300 nan 0.000 0.521 377 T N 2.360 116.742 114.554 -0.287 0.000 2.975 377 T HA 0.295 4.646 4.350 0.003 0.000 0.257 377 T C 0.036 174.698 174.700 -0.063 0.000 1.003 377 T CA -0.310 61.758 62.100 -0.054 0.000 0.932 377 T CB 0.032 68.892 68.868 -0.014 0.000 1.087 377 T HN 0.712 nan 8.240 nan 0.000 0.512 378 R N -1.118 119.191 120.500 -0.319 0.000 2.825 378 R HA 0.615 4.957 4.340 0.003 0.000 0.274 378 R C -0.339 175.675 176.300 -0.476 0.000 1.026 378 R CA -0.625 55.362 56.100 -0.188 0.000 0.867 378 R CB 0.353 30.617 30.300 -0.060 0.000 1.268 378 R HN 0.481 nan 8.270 nan 0.000 0.491 379 G N 0.045 108.800 108.800 -0.074 0.000 2.302 379 G HA2 0.263 4.225 3.960 0.003 0.000 0.264 379 G HA3 0.263 4.225 3.960 0.003 0.000 0.264 379 G C -1.493 173.608 174.900 0.335 0.000 1.335 379 G CA -0.297 44.846 45.100 0.071 0.000 0.982 379 G HN 0.813 nan 8.290 nan 0.000 0.473 380 c N -0.067 118.741 118.600 0.347 0.000 2.707 380 c HA 0.863 5.435 4.570 0.003 0.000 0.313 380 c C 0.337 174.438 174.090 0.017 0.000 1.209 380 c CA -0.434 55.925 56.329 0.050 0.000 1.635 380 c CB 1.349 43.693 42.510 -0.276 0.000 2.206 380 c HN 0.882 nan 8.230 nan 0.000 0.485 381 M N 1.874 121.334 119.600 -0.233 0.000 2.268 381 M HA 0.510 4.992 4.480 0.003 0.000 0.344 381 M C -1.943 174.151 176.300 -0.342 0.000 1.106 381 M CA -0.009 55.208 55.300 -0.138 0.000 1.010 381 M CB 0.929 33.483 32.600 -0.075 0.000 1.649 381 M HN 0.804 nan 8.290 nan 0.000 0.443 382 W N 3.388 124.726 121.300 0.064 0.000 2.785 382 W HA 0.484 5.146 4.660 0.003 0.000 0.333 382 W C -0.702 175.953 176.519 0.227 0.000 1.062 382 W CA -0.429 56.990 57.345 0.122 0.000 1.233 382 W CB 1.389 30.851 29.460 0.004 0.000 1.413 382 W HN 0.494 nan 8.180 nan 0.000 0.489 383 Q N 2.782 122.876 119.800 0.490 0.000 2.312 383 Q HA 0.496 4.838 4.340 0.003 0.000 0.263 383 Q C -0.886 175.300 176.000 0.310 0.000 0.995 383 Q CA -1.109 54.905 55.803 0.351 0.000 0.853 383 Q CB 1.879 30.699 28.738 0.135 0.000 1.300 383 Q HN 0.597 nan 8.270 nan 0.000 0.448 384 L N 2.945 124.190 121.223 0.036 0.000 2.485 384 L HA 0.423 4.765 4.340 0.003 0.000 0.275 384 L C -1.120 175.535 176.870 -0.358 0.000 1.207 384 L CA 0.786 55.306 54.840 -0.533 0.000 0.855 384 L CB 0.827 42.458 42.059 -0.713 0.000 1.114 384 L HN 0.709 nan 8.230 nan 0.000 0.485 385 A N 6.281 128.886 122.820 -0.358 0.000 2.356 385 A HA 0.738 5.060 4.320 0.003 0.000 0.310 385 A C -1.128 176.338 177.584 -0.198 0.000 1.075 385 A CA -0.602 51.309 52.037 -0.210 0.000 0.746 385 A CB 0.850 19.805 19.000 -0.075 0.000 1.221 385 A HN 0.515 nan 8.150 nan 0.000 0.443 386 I N 1.689 122.193 120.570 -0.111 0.000 2.406 386 I HA 0.446 4.618 4.170 0.003 0.000 0.290 386 I C 0.021 176.187 176.117 0.083 0.000 0.999 386 I CA -0.191 61.111 61.300 0.005 0.000 1.124 386 I CB 1.378 39.460 38.000 0.135 0.000 1.289 386 I HN 0.799 nan 8.210 nan 0.000 0.441 387 E N 3.315 123.551 120.200 0.059 0.000 2.210 387 E HA 0.587 4.939 4.350 0.003 0.000 0.266 387 E C -1.011 175.639 176.600 0.083 0.000 0.883 387 E CA -0.282 56.167 56.400 0.083 0.000 0.761 387 E CB 2.417 32.160 29.700 0.071 0.000 1.156 387 E HN 0.648 nan 8.360 nan 0.000 0.412 388 T N 1.318 115.946 114.554 0.122 0.000 2.812 388 T HA 0.549 4.901 4.350 0.003 0.000 0.294 388 T C -1.318 173.528 174.700 0.244 0.000 1.159 388 T CA -0.342 61.865 62.100 0.178 0.000 1.008 388 T CB 1.942 70.921 68.868 0.185 0.000 1.289 388 T HN 0.315 nan 8.240 nan 0.000 0.514 389 T N 2.038 116.723 114.554 0.218 0.000 2.921 389 T HA 0.396 4.748 4.350 0.003 0.000 0.297 389 T C -1.069 173.485 174.700 -0.242 0.000 1.013 389 T CA -0.616 61.515 62.100 0.053 0.000 0.990 389 T CB 1.623 70.505 68.868 0.024 0.000 1.023 389 T HN 0.670 nan 8.240 nan 0.000 0.447 390 E N 2.798 122.581 120.200 -0.695 0.000 2.217 390 E HA 0.200 4.552 4.350 0.003 0.000 0.279 390 E C 0.827 177.128 176.600 -0.500 0.000 1.068 390 E CA -0.310 55.363 56.400 -1.212 0.000 0.882 390 E CB 0.649 29.597 29.700 -1.253 0.000 1.039 390 E HN 0.378 nan 8.360 nan 0.000 0.418 391 V N 6.124 125.817 119.914 -0.368 0.000 2.343 391 V HA -0.316 3.806 4.120 0.003 0.000 0.247 391 V C 2.292 178.307 176.094 -0.131 0.000 1.051 391 V CA 2.436 64.639 62.300 -0.162 0.000 1.036 391 V CB -0.629 31.151 31.823 -0.073 0.000 0.654 391 V HN 0.759 nan 8.190 nan 0.000 0.451 392 K N 1.402 121.718 120.400 -0.140 0.000 2.209 392 K HA -0.160 4.162 4.320 0.003 0.000 0.204 392 K C 1.996 178.548 176.600 -0.080 0.000 1.048 392 K CA 1.991 58.227 56.287 -0.084 0.000 0.940 392 K CB -0.385 32.081 32.500 -0.056 0.000 0.729 392 K HN 0.593 nan 8.250 nan 0.000 0.451 393 S N -1.049 114.583 115.700 -0.113 0.000 2.514 393 S HA 0.270 4.741 4.470 0.003 0.000 0.223 393 S C 1.542 176.087 174.600 -0.091 0.000 1.046 393 S CA 0.168 58.311 58.200 -0.095 0.000 0.914 393 S CB 0.421 63.557 63.200 -0.107 0.000 0.807 393 S HN 0.597 nan 8.310 nan 0.000 0.497 394 G N 1.476 110.214 108.800 -0.104 0.000 2.159 394 G HA2 -0.180 3.782 3.960 0.003 0.000 0.256 394 G HA3 -0.180 3.782 3.960 0.003 0.000 0.256 394 G C -0.641 174.222 174.900 -0.062 0.000 0.977 394 G CA 0.114 45.170 45.100 -0.074 0.000 0.652 394 G HN 0.545 nan 8.290 nan 0.000 0.531 395 D N 0.218 120.567 120.400 -0.085 0.000 2.348 395 D HA 0.437 5.078 4.640 0.003 0.000 0.253 395 D C 0.570 176.945 176.300 0.124 0.000 1.161 395 D CA -0.265 53.706 54.000 -0.049 0.000 0.876 395 D CB 1.609 42.275 40.800 -0.224 0.000 1.160 395 D HN 0.269 nan 8.370 nan 0.000 0.459 396 L N 3.179 124.491 121.223 0.148 0.000 2.331 396 L HA 0.371 4.713 4.340 0.003 0.000 0.278 396 L C -0.999 176.126 176.870 0.426 0.000 1.106 396 L CA -0.289 54.687 54.840 0.228 0.000 0.824 396 L CB 0.759 42.903 42.059 0.141 0.000 1.142 396 L HN 0.337 nan 8.230 nan 0.000 0.443 397 L N 5.808 127.271 121.223 0.401 0.000 2.333 397 L HA 0.680 5.022 4.340 0.003 0.000 0.280 397 L C -1.316 175.695 176.870 0.234 0.000 1.004 397 L CA -0.490 54.564 54.840 0.357 0.000 0.820 397 L CB 1.717 43.859 42.059 0.139 0.000 1.247 397 L HN 0.436 nan 8.230 nan 0.000 0.416 398 V N 4.154 124.215 119.914 0.245 0.000 2.444 398 V HA 0.342 4.464 4.120 0.003 0.000 0.294 398 V C -1.186 175.090 176.094 0.303 0.000 1.022 398 V CA -0.444 61.986 62.300 0.217 0.000 0.850 398 V CB 1.506 33.429 31.823 0.166 0.000 0.992 398 V HN 0.784 nan 8.190 nan 0.000 0.426 399 W N 5.939 127.290 121.300 0.085 0.000 2.417 399 W HA 0.538 5.201 4.660 0.004 0.000 0.315 399 W C -0.369 176.199 176.519 0.083 0.000 1.045 399 W CA -1.175 56.251 57.345 0.136 0.000 1.221 399 W CB 1.269 30.859 29.460 0.217 0.000 1.309 399 W HN 0.518 nan 8.180 nan 0.000 0.453 400 N N 9.018 127.698 118.700 -0.035 0.000 2.800 400 N HA 0.216 4.958 4.740 0.003 0.000 0.240 400 N C -2.636 172.672 175.510 -0.336 0.000 1.096 400 N CA -1.181 51.733 53.050 -0.227 0.000 0.877 400 N CB 1.446 39.908 38.487 -0.042 0.000 1.138 400 N HN 0.203 nan 8.380 nan 0.000 0.509 401 P HA 0.094 nan 4.420 nan 0.000 0.275 401 P C -0.365 176.808 177.300 -0.211 0.000 1.266 401 P CA -0.251 62.593 63.100 -0.427 0.000 0.793 401 P CB 1.112 32.380 31.700 -0.721 0.000 1.074 402 Q N 0.273 120.016 119.800 -0.095 0.000 3.179 402 Q HA 0.294 4.636 4.340 0.003 0.000 0.328 402 Q C -0.284 175.631 176.000 -0.142 0.000 1.336 402 Q CA 0.159 55.905 55.803 -0.096 0.000 0.939 402 Q CB -0.810 27.893 28.738 -0.058 0.000 1.658 402 Q HN 0.377 nan 8.270 nan 0.000 0.486 403 I N 0.697 121.174 120.570 -0.155 0.000 2.418 403 I HA 0.397 4.569 4.170 0.003 0.000 0.287 403 I C -0.621 175.507 176.117 0.018 0.000 1.008 403 I CA -0.939 60.276 61.300 -0.141 0.000 1.104 403 I CB 1.759 39.629 38.000 -0.217 0.000 1.264 403 I HN -0.054 nan 8.210 nan 0.000 0.438 404 V N 6.118 126.022 119.914 -0.017 0.000 2.876 404 V HA 0.474 4.596 4.120 0.003 0.000 0.312 404 V C -0.445 175.633 176.094 -0.026 0.000 1.085 404 V CA -0.894 61.429 62.300 0.038 0.000 0.945 404 V CB 2.577 34.306 31.823 -0.156 0.000 1.017 404 V HN 0.596 nan 8.190 nan 0.000 0.428 405 K N 1.860 122.213 120.400 -0.080 0.000 2.345 405 K HA 0.611 4.933 4.320 0.003 0.000 0.255 405 K C -1.424 175.248 176.600 0.119 0.000 0.934 405 K CA -0.458 55.730 56.287 -0.165 0.000 0.801 405 K CB 1.881 34.003 32.500 -0.630 0.000 1.137 405 K HN 0.690 nan 8.250 nan 0.000 0.424 406 c N 2.658 121.366 118.600 0.181 0.000 2.285 406 c HA 0.512 5.084 4.570 0.003 0.000 0.335 406 c C 0.651 175.036 174.090 0.491 0.000 1.267 406 c CA -0.508 56.036 56.329 0.359 0.000 1.762 406 c CB -0.238 42.430 42.510 0.263 0.000 2.365 406 c HN 0.845 nan 8.230 nan 0.000 0.527 407 T N 0.319 115.227 114.554 0.590 0.000 2.887 407 T HA 0.441 4.793 4.350 0.003 0.000 0.292 407 T C 0.449 175.317 174.700 0.281 0.000 1.087 407 T CA -0.759 61.562 62.100 0.368 0.000 1.009 407 T CB 1.257 70.215 68.868 0.150 0.000 1.203 407 T HN 0.608 nan 8.240 nan 0.000 0.518 408 R N 0.043 120.447 120.500 -0.160 0.000 2.313 408 R HA 0.249 4.591 4.340 0.003 0.000 0.199 408 R C 0.438 176.706 176.300 -0.055 0.000 0.958 408 R CA 0.049 55.986 56.100 -0.271 0.000 1.047 408 R CB -0.127 29.783 30.300 -0.651 0.000 0.955 408 R HN 0.623 nan 8.270 nan 0.000 0.481 409 S N -0.945 114.802 115.700 0.077 0.000 2.536 409 S HA 0.224 4.696 4.470 0.003 0.000 0.298 409 S C -0.165 174.621 174.600 0.311 0.000 1.083 409 S CA -0.917 57.354 58.200 0.117 0.000 0.995 409 S CB 1.514 64.736 63.200 0.036 0.000 1.058 409 S HN 0.331 nan 8.310 nan 0.000 0.488 410 N N 1.289 120.139 118.700 0.251 0.000 2.521 410 N HA 0.072 4.814 4.740 0.003 0.000 0.188 410 N C -0.140 175.643 175.510 0.456 0.000 1.146 410 N CA 0.321 53.581 53.050 0.349 0.000 0.893 410 N CB 0.151 38.746 38.487 0.181 0.000 0.975 410 N HN 0.392 nan 8.380 nan 0.000 0.451 411 T N 1.022 115.730 114.554 0.258 0.000 2.817 411 T HA 0.466 4.818 4.350 0.003 0.000 0.293 411 T C 0.499 175.038 174.700 -0.267 0.000 0.964 411 T CA -0.766 61.374 62.100 0.067 0.000 1.085 411 T CB 1.098 69.963 68.868 -0.005 0.000 0.921 411 T HN 0.224 nan 8.240 nan 0.000 0.502 412 A N 5.505 128.003 122.820 -0.537 0.000 2.561 412 A HA 0.349 4.671 4.320 0.003 0.000 0.234 412 A C -2.042 175.062 177.584 -0.801 0.000 1.055 412 A CA -0.984 50.328 52.037 -1.208 0.000 0.756 412 A CB -0.604 18.119 19.000 -0.461 0.000 0.986 412 A HN 0.523 nan 8.150 nan 0.000 0.505 413 P HA 0.053 nan 4.420 nan 0.000 0.264 413 P C 0.864 178.077 177.300 -0.145 0.000 1.179 413 P CA 0.924 63.629 63.100 -0.657 0.000 0.763 413 P CB 0.468 31.488 31.700 -1.133 0.000 0.806 414 G N 1.138 109.908 108.800 -0.050 0.000 3.383 414 G HA2 0.182 4.144 3.960 0.003 0.000 0.251 414 G HA3 0.182 4.144 3.960 0.003 0.000 0.251 414 G C -0.329 174.770 174.900 0.332 0.000 1.203 414 G CA 0.027 45.231 45.100 0.173 0.000 0.852 414 G HN 0.503 nan 8.290 nan 0.000 0.531 415 c N 0.187 118.893 118.600 0.178 0.000 2.626 415 c HA 0.800 5.372 4.570 0.003 0.000 0.310 415 c C 0.780 174.572 174.090 -0.496 0.000 1.191 415 c CA -1.169 55.130 56.329 -0.049 0.000 1.517 415 c CB 0.960 43.397 42.510 -0.121 0.000 2.102 415 c HN 0.557 nan 8.230 nan 0.000 0.479 416 A N 4.615 126.958 122.820 -0.795 0.000 2.406 416 A HA 0.605 4.927 4.320 0.003 0.000 0.243 416 A C -2.162 175.310 177.584 -0.186 0.000 1.082 416 A CA -0.546 50.939 52.037 -0.920 0.000 0.786 416 A CB -0.354 18.373 19.000 -0.456 0.000 1.029 416 A HN 0.709 nan 8.150 nan 0.000 0.495 417 P HA 0.145 nan 4.420 nan 0.000 0.270 417 P C -0.227 177.128 177.300 0.092 0.000 1.223 417 P CA 0.324 63.441 63.100 0.030 0.000 0.785 417 P CB -0.038 31.593 31.700 -0.114 0.000 0.923 418 F N -2.801 117.158 119.950 0.015 0.000 3.006 418 F HA -0.236 4.293 4.527 0.003 0.000 0.289 418 F C 0.965 176.755 175.800 -0.015 0.000 0.772 418 F CA 1.514 59.512 58.000 -0.003 0.000 1.162 418 F CB -2.686 36.313 39.000 -0.003 0.000 1.382 418 F HN 0.464 nan 8.300 nan 0.000 0.406 419 T N -2.823 111.764 114.554 0.055 0.000 2.916 419 T HA 0.615 4.967 4.350 0.003 0.000 0.292 419 T C -0.762 173.911 174.700 -0.045 0.000 1.064 419 T CA -1.092 61.017 62.100 0.014 0.000 1.011 419 T CB 2.915 71.784 68.868 0.002 0.000 1.152 419 T HN 0.262 nan 8.240 nan 0.000 0.510 420 K N 0.898 121.264 120.400 -0.057 0.000 2.235 420 K HA 0.517 4.839 4.320 0.003 0.000 0.266 420 K C -0.570 175.943 176.600 -0.146 0.000 0.980 420 K CA -0.842 55.390 56.287 -0.091 0.000 0.849 420 K CB 0.815 33.277 32.500 -0.064 0.000 1.098 420 K HN 0.837 nan 8.250 nan 0.000 0.445 421 c N 3.775 122.270 118.600 -0.174 0.000 2.590 421 c HA 0.028 4.600 4.570 0.003 0.000 0.411 421 c C 1.738 175.655 174.090 -0.288 0.000 1.420 421 c CA -0.169 56.021 56.329 -0.231 0.000 1.643 421 c CB -0.615 41.772 42.510 -0.204 0.000 2.528 421 c HN 0.944 nan 8.230 nan 0.000 0.606 422 A N 3.556 126.070 122.820 -0.511 0.000 2.123 422 A HA 0.067 4.389 4.320 0.003 0.000 0.214 422 A C 0.790 178.083 177.584 -0.485 0.000 1.152 422 A CA 0.998 52.629 52.037 -0.677 0.000 0.728 422 A CB -0.244 17.816 19.000 -1.567 0.000 0.814 422 A HN 0.981 nan 8.150 nan 0.000 0.464 423 N N -2.346 116.126 118.700 -0.379 0.000 2.774 423 N HA 0.337 5.079 4.740 0.003 0.000 0.264 423 N C -0.256 175.135 175.510 -0.197 0.000 1.415 423 N CA -0.496 52.438 53.050 -0.195 0.000 0.815 423 N CB 0.383 38.828 38.487 -0.070 0.000 1.514 423 N HN -0.116 nan 8.380 nan 0.000 0.523 424 E N -0.386 119.675 120.200 -0.232 0.000 2.110 424 E HA -0.098 4.254 4.350 0.003 0.000 0.193 424 E C 0.170 176.528 176.600 -0.403 0.000 0.988 424 E CA 1.445 57.573 56.400 -0.453 0.000 0.804 424 E CB -0.091 29.183 29.700 -0.710 0.000 0.745 424 E HN 0.551 nan 8.360 nan 0.000 0.458 425 D N -0.761 119.484 120.400 -0.258 0.000 2.347 425 D HA -0.039 4.602 4.640 0.003 0.000 0.215 425 D C 0.193 176.403 176.300 -0.150 0.000 0.976 425 D CA 0.347 54.242 54.000 -0.175 0.000 0.884 425 D CB -0.013 40.721 40.800 -0.111 0.000 0.915 425 D HN 0.129 nan 8.370 nan 0.000 0.526 426 c N 1.546 120.045 118.600 -0.168 0.000 4.067 426 c HA -0.172 4.400 4.570 0.003 0.000 0.305 426 c C 1.916 175.937 174.090 -0.115 0.000 1.305 426 c CA 0.874 57.092 56.329 -0.185 0.000 2.111 426 c CB -2.525 39.840 42.510 -0.242 0.000 1.339 426 c HN 0.510 nan 8.230 nan 0.000 0.668 427 T N -1.589 112.952 114.554 -0.022 0.000 3.037 427 T HA 0.424 4.776 4.350 0.003 0.000 0.251 427 T C 0.271 175.105 174.700 0.225 0.000 1.079 427 T CA 0.885 63.037 62.100 0.086 0.000 1.067 427 T CB 0.020 68.957 68.868 0.116 0.000 0.948 427 T HN 1.546 nan 8.240 nan 0.000 0.496 428 F N -0.302 119.633 119.950 -0.025 0.000 2.754 428 F HA 0.784 5.313 4.527 0.003 0.000 0.320 428 F C -1.590 174.206 175.800 -0.007 0.000 1.156 428 F CA -1.885 56.113 58.000 -0.003 0.000 0.950 428 F CB 0.978 39.978 39.000 -0.001 0.000 1.388 428 F HN -0.059 nan 8.300 nan 0.000 0.485 429 c N 0.537 119.110 118.600 -0.045 0.000 2.802 429 c HA 0.906 5.478 4.570 0.003 0.000 0.307 429 c C 0.084 174.135 174.090 -0.066 0.000 1.222 429 c CA -0.146 56.107 56.329 -0.126 0.000 1.580 429 c CB 1.502 44.008 42.510 -0.008 0.000 2.119 429 c HN 1.067 nan 8.230 nan 0.000 0.479 430 T N -2.886 111.613 114.554 -0.093 0.000 2.883 430 T HA 0.573 4.925 4.350 0.003 0.000 0.284 430 T C -0.455 174.245 174.700 -0.001 0.000 1.041 430 T CA -0.257 61.832 62.100 -0.018 0.000 1.007 430 T CB 0.949 69.799 68.868 -0.029 0.000 1.220 430 T HN 0.782 nan 8.240 nan 0.000 0.552 431 D N 0.699 121.112 120.400 0.023 0.000 2.689 431 D HA -0.140 4.502 4.640 0.003 0.000 0.237 431 D C 0.662 176.988 176.300 0.043 0.000 1.148 431 D CA 0.808 54.828 54.000 0.034 0.000 0.656 431 D CB -1.310 39.506 40.800 0.027 0.000 1.050 431 D HN 0.806 nan 8.370 nan 0.000 0.426 432 I N 0.000 120.598 120.570 0.047 0.000 2.984 432 I HA 0.000 4.172 4.170 0.003 0.000 0.288 432 I CA 0.000 61.332 61.300 0.053 0.000 1.566 432 I CB 0.000 38.036 38.000 0.061 0.000 1.214 432 I HN 0.000 nan 8.210 nan 0.000 0.494