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 1bg4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVSIDAKFK AHGKKYLGTI GDQYTLTKNT KNPAIIKADF GQLTPENSMK DATA SEQUENCE WDATEPNRGQ FTFSGSDYLV NFAQSNGKLI RGHTLVWHSQ LPGWVSSITD DATA SEQUENCE KNTLISVLKN HITTVMTRYK GKIYAWDVLN EIFNEDGSLR NSVFYNVIGE DATA SEQUENCE DYVRIAFETA RSVDPNAKLY INDYNLDSAG YSKVNGMVSH VKKWLAAGIP DATA SEQUENCE IDGIGSQTHL GAGAGSAVAG ALNALASAGT KEIAITELDI AGASSTDYVN DATA SEQUENCE VVNAcLNQAK cVGITVWGVA DPDSWRSSSS PLLFDGNYNP KAAYNAIANA DATA SEQUENCE L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.838 19.000 -0.270 0.000 0.831 3 S N 0.243 115.965 115.700 0.036 0.000 2.383 3 S HA -0.056 4.414 4.470 0.000 0.000 0.229 3 S C 0.826 175.461 174.600 0.058 0.000 1.030 3 S CA 2.083 60.307 58.200 0.040 0.000 1.002 3 S CB -0.216 63.002 63.200 0.030 0.000 0.829 3 S HN 1.059 nan 8.310 nan 0.000 0.467 4 V N 1.996 121.965 119.914 0.093 0.000 2.407 4 V HA 0.413 4.533 4.120 0.000 0.000 0.278 4 V C 0.050 176.231 176.094 0.145 0.000 1.037 4 V CA -0.517 61.841 62.300 0.097 0.000 0.900 4 V CB 1.302 33.177 31.823 0.086 0.000 0.983 4 V HN 0.336 nan 8.190 nan 0.000 0.459 5 S N 5.001 120.748 115.700 0.078 0.000 2.430 5 S HA 0.313 4.783 4.470 0.000 0.000 0.289 5 S C 1.223 175.807 174.600 -0.027 0.000 1.143 5 S CA -0.743 57.489 58.200 0.053 0.000 1.067 5 S CB 0.418 63.631 63.200 0.023 0.000 0.964 5 S HN 0.623 nan 8.310 nan 0.000 0.485 6 I N 2.333 122.816 120.570 -0.144 0.000 2.493 6 I HA 0.012 4.182 4.170 0.000 0.000 0.254 6 I C 1.770 177.814 176.117 -0.123 0.000 1.160 6 I CA 1.548 62.691 61.300 -0.261 0.000 1.445 6 I CB -0.394 37.269 38.000 -0.561 0.000 1.086 6 I HN 0.635 nan 8.210 nan 0.000 0.433 7 D N 1.902 122.244 120.400 -0.096 0.000 2.117 7 D HA -0.137 4.503 4.640 0.000 0.000 0.198 7 D C 2.248 178.610 176.300 0.103 0.000 0.982 7 D CA 1.614 55.641 54.000 0.045 0.000 0.828 7 D CB 0.102 40.936 40.800 0.056 0.000 0.967 7 D HN 0.397 nan 8.370 nan 0.000 0.464 8 A N 0.590 123.443 122.820 0.055 0.000 1.902 8 A HA -0.166 4.155 4.320 0.000 0.000 0.217 8 A C 2.131 179.765 177.584 0.084 0.000 1.181 8 A CA 1.315 53.387 52.037 0.059 0.000 0.623 8 A CB -0.440 18.582 19.000 0.035 0.000 0.818 8 A HN 0.146 nan 8.150 nan 0.000 0.443 9 K N -1.458 118.996 120.400 0.090 0.000 2.097 9 K HA -0.078 4.242 4.320 0.000 0.000 0.205 9 K C 1.748 178.527 176.600 0.297 0.000 1.050 9 K CA 1.054 57.427 56.287 0.143 0.000 0.938 9 K CB -0.438 32.118 32.500 0.094 0.000 0.718 9 K HN 0.483 nan 8.250 nan 0.000 0.442 10 F N 2.660 122.636 119.950 0.044 0.000 2.146 10 F HA -0.099 4.428 4.527 0.000 0.000 0.298 10 F C 2.038 177.879 175.800 0.068 0.000 1.096 10 F CA 1.288 59.309 58.000 0.034 0.000 1.275 10 F CB -0.070 38.907 39.000 -0.038 0.000 1.008 10 F HN -0.106 nan 8.300 nan 0.000 0.480 11 K N -0.277 120.205 120.400 0.137 0.000 2.147 11 K HA -0.111 4.209 4.320 0.000 0.000 0.205 11 K C 2.174 178.767 176.600 -0.010 0.000 1.049 11 K CA 1.075 57.372 56.287 0.017 0.000 0.936 11 K CB -0.451 32.076 32.500 0.044 0.000 0.722 11 K HN 0.257 nan 8.250 nan 0.000 0.446 12 A N 0.932 123.765 122.820 0.022 0.000 2.070 12 A HA -0.159 4.161 4.320 0.000 0.000 0.220 12 A C 1.264 178.749 177.584 -0.165 0.000 1.159 12 A CA 1.182 53.180 52.037 -0.065 0.000 0.656 12 A CB -0.517 18.436 19.000 -0.078 0.000 0.800 12 A HN 0.335 nan 8.150 nan 0.000 0.453 13 H N -1.381 117.627 119.070 -0.104 0.000 2.524 13 H HA 0.248 4.804 4.556 0.000 0.000 0.280 13 H C 1.555 176.776 175.328 -0.179 0.000 1.018 13 H CA 0.530 56.496 56.048 -0.136 0.000 1.165 13 H CB 0.108 29.773 29.762 -0.162 0.000 1.411 13 H HN 0.638 nan 8.280 nan 0.000 0.569 14 G N 1.334 110.082 108.800 -0.087 0.000 2.157 14 G HA2 -0.229 3.731 3.960 0.000 0.000 0.239 14 G HA3 -0.229 3.731 3.960 0.000 0.000 0.239 14 G C 0.237 175.035 174.900 -0.169 0.000 0.982 14 G CA -0.272 44.765 45.100 -0.106 0.000 0.650 14 G HN 0.105 nan 8.290 nan 0.000 0.527 15 K N 0.277 120.504 120.400 -0.290 0.000 2.098 15 K HA 0.468 4.788 4.320 0.000 0.000 0.257 15 K C 1.374 177.830 176.600 -0.241 0.000 0.999 15 K CA -0.472 55.572 56.287 -0.404 0.000 0.924 15 K CB 0.915 32.847 32.500 -0.948 0.000 1.028 15 K HN 0.225 nan 8.250 nan 0.000 0.466 16 K N 0.383 120.634 120.400 -0.248 0.000 2.167 16 K HA -0.054 4.266 4.320 0.000 0.000 0.203 16 K C -0.033 176.574 176.600 0.013 0.000 1.052 16 K CA 1.182 57.391 56.287 -0.131 0.000 0.956 16 K CB 0.024 32.442 32.500 -0.138 0.000 0.735 16 K HN 0.628 nan 8.250 nan 0.000 0.451 17 Y N -3.024 117.304 120.300 0.047 0.000 2.810 17 Y HA 0.457 5.007 4.550 0.000 0.000 0.355 17 Y C -1.918 174.162 175.900 0.301 0.000 1.211 17 Y CA -1.541 56.634 58.100 0.126 0.000 1.112 17 Y CB 0.874 39.346 38.460 0.020 0.000 1.383 17 Y HN -0.224 nan 8.280 nan 0.000 0.458 18 L N 2.449 123.937 121.223 0.442 0.000 2.427 18 L HA 0.870 5.210 4.340 0.000 0.000 0.264 18 L C -0.237 176.926 176.870 0.488 0.000 0.989 18 L CA -0.215 54.808 54.840 0.306 0.000 0.865 18 L CB 1.098 43.153 42.059 -0.006 0.000 1.209 18 L HN 1.125 nan 8.230 nan 0.000 0.430 19 G N 1.280 110.402 108.800 0.535 0.000 2.938 19 G HA2 0.704 4.664 3.960 0.000 0.000 0.258 19 G HA3 0.704 4.664 3.960 0.000 0.000 0.258 19 G C -0.933 174.034 174.900 0.112 0.000 1.356 19 G CA -0.112 45.211 45.100 0.371 0.000 1.052 19 G HN 0.435 nan 8.290 nan 0.000 0.550 20 T N -1.834 112.598 114.554 -0.202 0.000 2.630 20 T HA 0.554 4.904 4.350 0.000 0.000 0.300 20 T C -1.264 173.205 174.700 -0.385 0.000 1.261 20 T CA -0.126 61.709 62.100 -0.442 0.000 1.060 20 T CB 0.835 69.060 68.868 -1.073 0.000 1.670 20 T HN 0.962 nan 8.240 nan 0.000 0.473 21 I N -1.451 118.826 120.570 -0.489 0.000 3.067 21 I HA 0.996 5.167 4.170 0.000 0.000 0.312 21 I C -0.084 175.785 176.117 -0.413 0.000 1.073 21 I CA -0.954 60.032 61.300 -0.522 0.000 1.016 21 I CB 1.880 39.329 38.000 -0.919 0.000 1.227 21 I HN 0.891 nan 8.210 nan 0.000 0.456 22 G N 1.160 109.755 108.800 -0.341 0.000 2.495 22 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 22 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 22 G C -2.295 172.505 174.900 -0.167 0.000 1.397 22 G CA -0.283 44.662 45.100 -0.258 0.000 0.790 22 G HN 0.745 nan 8.290 nan 0.000 0.486 23 D N -1.977 118.354 120.400 -0.114 0.000 2.807 23 D HA 0.149 4.790 4.640 0.000 0.000 0.279 23 D C 0.974 177.270 176.300 -0.006 0.000 1.247 23 D CA -0.578 53.416 54.000 -0.011 0.000 0.749 23 D CB 1.749 42.556 40.800 0.011 0.000 1.264 23 D HN 0.430 nan 8.370 nan 0.000 0.421 24 Q N -0.053 119.746 119.800 -0.001 0.000 2.118 24 Q HA -0.282 4.058 4.340 0.000 0.000 0.211 24 Q C 1.724 177.649 176.000 -0.124 0.000 0.998 24 Q CA 2.102 57.776 55.803 -0.216 0.000 0.872 24 Q CB -0.244 28.212 28.738 -0.471 0.000 0.925 24 Q HN 0.550 nan 8.270 nan 0.000 0.414 25 Y N 0.774 120.987 120.300 -0.145 0.000 2.070 25 Y HA -0.242 4.308 4.550 0.000 0.000 0.280 25 Y C 2.519 178.354 175.900 -0.107 0.000 1.148 25 Y CA 2.428 60.460 58.100 -0.112 0.000 1.125 25 Y CB -1.040 37.377 38.460 -0.073 0.000 0.975 25 Y HN 0.351 nan 8.280 nan 0.000 0.492 26 T N -1.278 113.052 114.554 -0.374 0.000 2.929 26 T HA -0.165 4.186 4.350 0.000 0.000 0.271 26 T C 1.865 176.342 174.700 -0.371 0.000 1.085 26 T CA 1.602 63.423 62.100 -0.465 0.000 1.125 26 T CB -0.823 67.893 68.868 -0.253 0.000 0.874 26 T HN 0.410 nan 8.240 nan 0.000 0.494 27 L N 1.598 122.636 121.223 -0.308 0.000 2.554 27 L HA 0.146 4.486 4.340 0.000 0.000 0.226 27 L C 2.497 179.216 176.870 -0.252 0.000 1.137 27 L CA 1.231 55.868 54.840 -0.339 0.000 0.863 27 L CB -0.199 41.617 42.059 -0.405 0.000 0.985 27 L HN 0.575 nan 8.230 nan 0.000 0.451 28 T N -5.424 108.987 114.554 -0.239 0.000 3.016 28 T HA 0.040 4.390 4.350 0.000 0.000 0.271 28 T C 1.500 176.077 174.700 -0.205 0.000 0.968 28 T CA -0.286 61.711 62.100 -0.171 0.000 0.891 28 T CB 0.098 68.900 68.868 -0.109 0.000 1.149 28 T HN 0.243 nan 8.240 nan 0.000 0.524 29 K N 2.386 122.578 120.400 -0.346 0.000 2.280 29 K HA -0.023 4.297 4.320 0.000 0.000 0.202 29 K C 0.636 177.076 176.600 -0.266 0.000 1.047 29 K CA 1.254 57.331 56.287 -0.350 0.000 0.942 29 K CB -0.404 31.700 32.500 -0.661 0.000 0.739 29 K HN 0.614 nan 8.250 nan 0.000 0.457 30 N N -1.300 117.222 118.700 -0.297 0.000 3.308 30 N HA -0.009 4.731 4.740 0.000 0.000 0.276 30 N C 0.186 175.551 175.510 -0.241 0.000 1.533 30 N CA -0.233 52.649 53.050 -0.279 0.000 0.878 30 N CB 0.840 39.080 38.487 -0.412 0.000 1.566 30 N HN -0.077 nan 8.380 nan 0.000 0.546 31 T N -3.145 111.289 114.554 -0.200 0.000 3.009 31 T HA 0.169 4.519 4.350 0.000 0.000 0.258 31 T C 1.169 175.780 174.700 -0.149 0.000 1.063 31 T CA 0.684 62.700 62.100 -0.139 0.000 1.139 31 T CB -0.134 68.681 68.868 -0.089 0.000 0.890 31 T HN 0.456 nan 8.240 nan 0.000 0.471 32 K N 1.155 121.431 120.400 -0.207 0.000 2.097 32 K HA -0.014 4.307 4.320 0.000 0.000 0.205 32 K C 2.359 178.855 176.600 -0.172 0.000 1.050 32 K CA 1.329 57.517 56.287 -0.164 0.000 0.938 32 K CB -0.218 32.203 32.500 -0.132 0.000 0.718 32 K HN 0.271 nan 8.250 nan 0.000 0.442 33 N N 0.453 118.988 118.700 -0.275 0.000 2.039 33 N HA -0.106 4.634 4.740 0.000 0.000 0.193 33 N C -1.217 174.198 175.510 -0.158 0.000 1.044 33 N CA 1.425 54.362 53.050 -0.188 0.000 0.847 33 N CB -0.557 37.796 38.487 -0.224 0.000 1.030 33 N HN 0.014 nan 8.380 nan 0.000 0.422 34 P HA -0.056 nan 4.420 nan 0.000 0.218 34 P C 0.712 178.032 177.300 0.032 0.000 1.149 34 P CA 1.313 64.367 63.100 -0.077 0.000 0.817 34 P CB -0.064 31.588 31.700 -0.079 0.000 0.785 35 A N 0.186 122.998 122.820 -0.013 0.000 1.898 35 A HA -0.130 4.191 4.320 0.000 0.000 0.216 35 A C 2.358 179.945 177.584 0.005 0.000 1.181 35 A CA 1.245 53.285 52.037 0.005 0.000 0.620 35 A CB -1.516 17.472 19.000 -0.019 0.000 0.819 35 A HN 0.109 nan 8.150 nan 0.000 0.442 36 I N -0.383 120.157 120.570 -0.050 0.000 2.226 36 I HA -0.250 3.920 4.170 0.000 0.000 0.245 36 I C 2.301 178.474 176.117 0.094 0.000 1.100 36 I CA 1.221 62.472 61.300 -0.082 0.000 1.374 36 I CB -0.294 37.480 38.000 -0.376 0.000 1.057 36 I HN 0.308 nan 8.210 nan 0.000 0.413 37 I N 0.657 121.283 120.570 0.092 0.000 2.163 37 I HA -0.320 3.850 4.170 0.000 0.000 0.243 37 I C 2.495 178.746 176.117 0.223 0.000 1.085 37 I CA 1.602 63.018 61.300 0.194 0.000 1.347 37 I CB -0.352 37.692 38.000 0.073 0.000 1.044 37 I HN 0.169 nan 8.210 nan 0.000 0.408 38 K N 0.529 121.026 120.400 0.161 0.000 2.097 38 K HA -0.080 4.240 4.320 0.000 0.000 0.205 38 K C 2.142 178.787 176.600 0.074 0.000 1.050 38 K CA 1.414 57.762 56.287 0.102 0.000 0.938 38 K CB -0.125 32.414 32.500 0.066 0.000 0.718 38 K HN 0.318 nan 8.250 nan 0.000 0.442 39 A N 1.197 124.061 122.820 0.072 0.000 1.943 39 A HA -0.072 4.248 4.320 0.000 0.000 0.213 39 A C 1.202 178.811 177.584 0.042 0.000 1.181 39 A CA 1.181 53.248 52.037 0.049 0.000 0.653 39 A CB 0.166 19.188 19.000 0.037 0.000 0.833 39 A HN 0.129 nan 8.150 nan 0.000 0.451 40 D N -2.065 118.357 120.400 0.037 0.000 2.441 40 D HA 0.271 4.911 4.640 0.000 0.000 0.210 40 D C -0.723 175.356 176.300 -0.368 0.000 1.102 40 D CA 0.207 54.136 54.000 -0.117 0.000 0.840 40 D CB 0.423 41.154 40.800 -0.116 0.000 0.990 40 D HN 0.353 nan 8.370 nan 0.000 0.505 41 F N -0.320 119.690 119.950 0.100 0.000 2.577 41 F HA 0.532 5.059 4.527 0.000 0.000 0.318 41 F C 1.334 177.175 175.800 0.069 0.000 1.065 41 F CA -0.970 57.084 58.000 0.091 0.000 0.929 41 F CB 2.411 41.449 39.000 0.064 0.000 1.237 41 F HN -0.213 nan 8.300 nan 0.000 0.468 42 G N 0.493 109.452 108.800 0.265 0.000 3.519 42 G HA2 0.229 4.189 3.960 0.000 0.000 0.269 42 G HA3 0.229 4.189 3.960 0.000 0.000 0.269 42 G C -0.502 174.446 174.900 0.079 0.000 1.028 42 G CA 0.085 45.279 45.100 0.156 0.000 0.809 42 G HN 0.395 nan 8.290 nan 0.000 0.521 43 Q N 0.118 119.952 119.800 0.057 0.000 2.472 43 Q HA 0.553 4.893 4.340 0.000 0.000 0.281 43 Q C -2.229 173.694 176.000 -0.128 0.000 0.997 43 Q CA -0.509 55.204 55.803 -0.149 0.000 0.828 43 Q CB 2.081 30.508 28.738 -0.518 0.000 1.443 43 Q HN 0.120 nan 8.270 nan 0.000 0.390 44 L N 1.297 122.411 121.223 -0.181 0.000 2.422 44 L HA 0.608 4.948 4.340 0.000 0.000 0.264 44 L C -0.764 175.981 176.870 -0.207 0.000 0.984 44 L CA -0.563 54.172 54.840 -0.176 0.000 0.819 44 L CB 2.736 44.729 42.059 -0.110 0.000 1.330 44 L HN 0.630 nan 8.230 nan 0.000 0.410 45 T N 2.933 117.355 114.554 -0.221 0.000 2.824 45 T HA 0.425 4.775 4.350 0.000 0.000 0.282 45 T C -2.719 171.858 174.700 -0.205 0.000 0.993 45 T CA -1.286 60.699 62.100 -0.192 0.000 0.967 45 T CB 1.898 70.682 68.868 -0.141 0.000 0.960 45 T HN 0.285 nan 8.240 nan 0.000 0.441 46 P HA 0.157 nan 4.420 nan 0.000 0.276 46 P C 0.557 177.840 177.300 -0.028 0.000 1.243 46 P CA -0.044 63.018 63.100 -0.064 0.000 0.768 46 P CB 1.209 32.914 31.700 0.009 0.000 0.856 47 E N 3.521 123.640 120.200 -0.136 0.000 2.110 47 E HA -0.195 4.155 4.350 0.000 0.000 0.193 47 E C 0.740 177.451 176.600 0.185 0.000 0.988 47 E CA 1.246 57.571 56.400 -0.126 0.000 0.804 47 E CB 0.210 29.765 29.700 -0.241 0.000 0.745 47 E HN 0.413 nan 8.360 nan 0.000 0.458 48 N N -1.807 116.996 118.700 0.172 0.000 2.026 48 N HA -0.056 4.685 4.740 0.000 0.000 0.239 48 N C 1.372 177.011 175.510 0.214 0.000 1.283 48 N CA 0.802 53.990 53.050 0.230 0.000 0.816 48 N CB 0.278 38.877 38.487 0.186 0.000 1.263 48 N HN 0.062 nan 8.380 nan 0.000 0.470 49 S N 0.562 116.365 115.700 0.173 0.000 2.440 49 S HA -0.026 4.444 4.470 0.000 0.000 0.238 49 S C 1.634 176.377 174.600 0.238 0.000 1.010 49 S CA 0.905 59.215 58.200 0.183 0.000 0.972 49 S CB -0.205 63.089 63.200 0.158 0.000 0.774 49 S HN 0.222 nan 8.310 nan 0.000 0.501 50 M N 0.337 120.092 119.600 0.259 0.000 2.428 50 M HA 0.253 4.733 4.480 0.000 0.000 0.239 50 M C 0.158 176.668 176.300 0.350 0.000 1.121 50 M CA 0.034 55.532 55.300 0.331 0.000 1.019 50 M CB 0.243 33.038 32.600 0.326 0.000 1.485 50 M HN 0.178 nan 8.290 nan 0.000 0.484 51 K N 0.019 120.612 120.400 0.322 0.000 2.180 51 K HA -0.080 4.241 4.320 0.000 0.000 0.251 51 K C 0.695 177.534 176.600 0.399 0.000 1.014 51 K CA -0.404 56.097 56.287 0.357 0.000 0.913 51 K CB 0.759 33.479 32.500 0.368 0.000 1.008 51 K HN 0.176 nan 8.250 nan 0.000 0.490 52 W N 3.246 124.669 121.300 0.205 0.000 2.338 52 W HA -0.221 4.439 4.660 0.000 0.000 0.304 52 W C 1.363 177.919 176.519 0.062 0.000 1.212 52 W CA 2.416 59.817 57.345 0.094 0.000 1.264 52 W CB -0.472 28.883 29.460 -0.175 0.000 1.142 52 W HN 0.829 nan 8.180 nan 0.000 0.512 53 D N -0.217 120.374 120.400 0.318 0.000 2.178 53 D HA -0.161 4.479 4.640 0.000 0.000 0.201 53 D C 1.844 178.256 176.300 0.185 0.000 0.980 53 D CA 1.865 55.978 54.000 0.189 0.000 0.842 53 D CB -1.133 39.714 40.800 0.078 0.000 0.948 53 D HN 0.099 nan 8.370 nan 0.000 0.472 54 A N -0.036 122.903 122.820 0.199 0.000 2.132 54 A HA 0.112 4.433 4.320 0.000 0.000 0.213 54 A C 2.133 179.792 177.584 0.124 0.000 1.154 54 A CA 1.356 53.486 52.037 0.156 0.000 0.753 54 A CB -0.333 18.768 19.000 0.169 0.000 0.826 54 A HN 0.426 nan 8.150 nan 0.000 0.469 55 T N -3.819 110.826 114.554 0.151 0.000 3.018 55 T HA 0.222 4.572 4.350 0.000 0.000 0.246 55 T C 0.609 175.246 174.700 -0.105 0.000 1.026 55 T CA 0.616 62.723 62.100 0.011 0.000 1.081 55 T CB 0.111 69.072 68.868 0.155 0.000 0.970 55 T HN 0.326 nan 8.240 nan 0.000 0.475 56 E N 2.177 122.400 120.200 0.038 0.000 3.386 56 E HA 0.244 4.594 4.350 0.000 0.000 0.236 56 E C -2.134 174.654 176.600 0.313 0.000 1.227 56 E CA -2.066 54.264 56.400 -0.116 0.000 0.970 56 E CB 1.551 31.116 29.700 -0.224 0.000 1.343 56 E HN 0.136 nan 8.360 nan 0.000 0.397 57 P HA -0.108 nan 4.420 nan 0.000 0.220 57 P C -0.241 177.229 177.300 0.284 0.000 1.148 57 P CA 0.807 64.051 63.100 0.241 0.000 0.803 57 P CB 0.382 32.137 31.700 0.092 0.000 0.782 58 N N -0.369 118.318 118.700 -0.021 0.000 2.262 58 N HA 0.189 4.929 4.740 0.000 0.000 0.295 58 N C -0.411 174.492 175.510 -1.011 0.000 1.161 58 N CA -0.826 51.920 53.050 -0.506 0.000 0.767 58 N CB 1.732 40.029 38.487 -0.317 0.000 1.499 58 N HN -0.132 nan 8.380 nan 0.000 0.476 59 R N 0.318 119.744 120.500 -1.791 0.000 2.513 59 R HA 0.092 4.432 4.340 0.000 0.000 0.333 59 R C 1.007 176.891 176.300 -0.693 0.000 0.925 59 R CA 1.483 56.551 56.100 -1.720 0.000 1.072 59 R CB -0.688 28.856 30.300 -1.260 0.000 0.914 59 R HN 0.876 nan 8.270 nan 0.000 0.408 60 G N 3.193 111.725 108.800 -0.447 0.000 2.168 60 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 60 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 60 G C -0.255 174.592 174.900 -0.089 0.000 0.977 60 G CA 0.407 45.439 45.100 -0.112 0.000 0.659 60 G HN 0.630 nan 8.290 nan 0.000 0.533 61 Q N -0.468 119.136 119.800 -0.327 0.000 2.357 61 Q HA 0.633 4.973 4.340 0.000 0.000 0.266 61 Q C -0.809 175.001 176.000 -0.317 0.000 1.021 61 Q CA -0.606 55.096 55.803 -0.169 0.000 0.784 61 Q CB 1.111 29.756 28.738 -0.156 0.000 1.243 61 Q HN 0.241 nan 8.270 nan 0.000 0.465 62 F N 1.056 120.947 119.950 -0.097 0.000 2.425 62 F HA 0.423 4.950 4.527 0.000 0.000 0.331 62 F C 0.667 176.275 175.800 -0.320 0.000 1.085 62 F CA -0.677 57.152 58.000 -0.286 0.000 1.028 62 F CB 1.850 40.608 39.000 -0.403 0.000 1.177 62 F HN 0.272 nan 8.300 nan 0.000 0.487 63 T N -0.465 113.908 114.554 -0.302 0.000 2.934 63 T HA 0.422 4.772 4.350 0.000 0.000 0.328 63 T C -0.484 174.103 174.700 -0.188 0.000 1.068 63 T CA -0.399 61.613 62.100 -0.148 0.000 1.018 63 T CB -0.178 68.662 68.868 -0.046 0.000 1.009 63 T HN 0.330 nan 8.240 nan 0.000 0.471 64 F N 1.127 121.187 119.950 0.184 0.000 2.639 64 F HA 0.368 4.895 4.527 0.000 0.000 0.302 64 F C 2.281 178.198 175.800 0.195 0.000 1.097 64 F CA -0.749 57.375 58.000 0.207 0.000 1.294 64 F CB 0.271 39.381 39.000 0.184 0.000 1.027 64 F HN 0.609 nan 8.300 nan 0.000 0.550 65 S N 0.585 116.456 115.700 0.285 0.000 2.353 65 S HA -0.160 4.311 4.470 0.000 0.000 0.222 65 S C 2.539 177.280 174.600 0.235 0.000 1.035 65 S CA 2.002 60.338 58.200 0.227 0.000 1.025 65 S CB -0.652 62.634 63.200 0.144 0.000 0.902 65 S HN 0.482 nan 8.310 nan 0.000 0.440 66 G N 0.569 109.491 108.800 0.202 0.000 2.402 66 G HA2 -0.172 3.789 3.960 0.000 0.000 0.216 66 G HA3 -0.172 3.789 3.960 0.000 0.000 0.216 66 G C 1.758 176.799 174.900 0.236 0.000 1.162 66 G CA 1.344 46.556 45.100 0.186 0.000 0.777 66 G HN 0.719 nan 8.290 nan 0.000 0.539 67 S N 0.907 116.777 115.700 0.282 0.000 2.383 67 S HA -0.089 4.381 4.470 0.000 0.000 0.227 67 S C 1.780 176.491 174.600 0.185 0.000 1.026 67 S CA 1.497 59.840 58.200 0.238 0.000 0.981 67 S CB -0.244 63.188 63.200 0.387 0.000 0.818 67 S HN 0.241 nan 8.310 nan 0.000 0.472 68 D N 0.736 121.339 120.400 0.339 0.000 2.123 68 D HA -0.087 4.553 4.640 0.000 0.000 0.196 68 D C 1.597 178.017 176.300 0.200 0.000 0.992 68 D CA 1.245 55.426 54.000 0.303 0.000 0.833 68 D CB -0.560 40.417 40.800 0.295 0.000 0.954 68 D HN 0.547 nan 8.370 nan 0.000 0.455 69 Y N 1.105 121.471 120.300 0.110 0.000 2.145 69 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 69 Y C 2.159 178.102 175.900 0.071 0.000 1.145 69 Y CA 1.212 59.363 58.100 0.084 0.000 1.148 69 Y CB -0.274 38.225 38.460 0.065 0.000 0.981 69 Y HN -0.050 nan 8.280 nan 0.000 0.507 70 L N -0.489 120.820 121.223 0.144 0.000 2.017 70 L HA -0.171 4.169 4.340 0.000 0.000 0.208 70 L C 2.255 179.094 176.870 -0.052 0.000 1.073 70 L CA 1.839 56.697 54.840 0.030 0.000 0.745 70 L CB -1.146 40.922 42.059 0.016 0.000 0.894 70 L HN 0.253 nan 8.230 nan 0.000 0.432 71 V N 0.944 120.785 119.914 -0.121 0.000 2.287 71 V HA -0.297 3.824 4.120 0.000 0.000 0.248 71 V C 2.409 178.445 176.094 -0.096 0.000 1.053 71 V CA 1.943 64.136 62.300 -0.178 0.000 1.027 71 V CB -0.845 30.780 31.823 -0.330 0.000 0.646 71 V HN 0.501 nan 8.190 nan 0.000 0.447 72 N N -0.391 118.267 118.700 -0.070 0.000 2.166 72 N HA -0.153 4.587 4.740 0.000 0.000 0.186 72 N C 1.624 177.050 175.510 -0.139 0.000 1.019 72 N CA 1.471 54.469 53.050 -0.086 0.000 0.856 72 N CB -0.495 37.950 38.487 -0.069 0.000 0.993 72 N HN 0.551 nan 8.380 nan 0.000 0.426 73 F N 1.560 121.318 119.950 -0.320 0.000 2.113 73 F HA -0.044 4.483 4.527 0.000 0.000 0.297 73 F C 2.185 177.872 175.800 -0.188 0.000 1.103 73 F CA 1.327 59.144 58.000 -0.306 0.000 1.248 73 F CB -0.422 38.348 39.000 -0.383 0.000 0.999 73 F HN 0.028 nan 8.300 nan 0.000 0.475 74 A N 0.319 123.122 122.820 -0.029 0.000 1.865 74 A HA -0.280 4.040 4.320 0.000 0.000 0.217 74 A C 2.303 179.780 177.584 -0.178 0.000 1.191 74 A CA 1.892 53.874 52.037 -0.092 0.000 0.623 74 A CB -1.282 17.683 19.000 -0.059 0.000 0.826 74 A HN 0.568 nan 8.150 nan 0.000 0.444 75 Q N 0.204 119.917 119.800 -0.146 0.000 2.096 75 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 75 Q C 2.018 177.924 176.000 -0.158 0.000 0.982 75 Q CA 2.134 57.862 55.803 -0.125 0.000 0.850 75 Q CB -0.356 28.332 28.738 -0.084 0.000 0.901 75 Q HN 0.548 nan 8.270 nan 0.000 0.422 76 S N 1.091 116.663 115.700 -0.215 0.000 2.507 76 S HA 0.026 4.497 4.470 0.000 0.000 0.235 76 S C 0.809 175.238 174.600 -0.286 0.000 0.988 76 S CA 0.521 58.583 58.200 -0.230 0.000 0.944 76 S CB -0.008 63.043 63.200 -0.248 0.000 0.762 76 S HN 0.393 nan 8.310 nan 0.000 0.526 77 N N 0.300 118.788 118.700 -0.353 0.000 2.365 77 N HA 0.191 4.931 4.740 0.000 0.000 0.257 77 N C 0.639 176.032 175.510 -0.194 0.000 1.287 77 N CA 0.352 53.204 53.050 -0.329 0.000 0.882 77 N CB 1.108 39.258 38.487 -0.562 0.000 1.250 77 N HN 0.373 nan 8.380 nan 0.000 0.507 78 G N 1.689 110.402 108.800 -0.145 0.000 2.283 78 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 78 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 78 G C -0.143 174.714 174.900 -0.071 0.000 1.029 78 G CA 0.511 45.558 45.100 -0.089 0.000 0.840 78 G HN 0.094 nan 8.290 nan 0.000 0.505 79 K N -0.032 120.313 120.400 -0.090 0.000 2.185 79 K HA 0.565 4.885 4.320 0.000 0.000 0.269 79 K C 0.982 177.527 176.600 -0.092 0.000 0.987 79 K CA -0.852 55.394 56.287 -0.069 0.000 0.865 79 K CB 1.593 34.063 32.500 -0.050 0.000 1.090 79 K HN 0.250 nan 8.250 nan 0.000 0.450 80 L N 2.916 124.070 121.223 -0.115 0.000 2.473 80 L HA 0.294 4.634 4.340 0.000 0.000 0.268 80 L C 0.385 177.138 176.870 -0.195 0.000 1.215 80 L CA -0.138 54.611 54.840 -0.152 0.000 0.823 80 L CB 0.226 42.130 42.059 -0.257 0.000 1.099 80 L HN 0.410 nan 8.230 nan 0.000 0.483 81 I N 1.890 122.357 120.570 -0.172 0.000 2.545 81 I HA 0.397 4.567 4.170 0.000 0.000 0.292 81 I C -0.370 175.592 176.117 -0.258 0.000 1.040 81 I CA -0.595 60.569 61.300 -0.227 0.000 1.068 81 I CB 1.833 39.684 38.000 -0.248 0.000 1.251 81 I HN 0.486 nan 8.210 nan 0.000 0.424 82 R N 3.853 124.180 120.500 -0.287 0.000 2.288 82 R HA 0.430 4.771 4.340 0.000 0.000 0.326 82 R C 0.051 176.134 176.300 -0.362 0.000 0.959 82 R CA -0.623 55.302 56.100 -0.290 0.000 0.834 82 R CB 1.737 31.910 30.300 -0.212 0.000 1.157 82 R HN 0.849 nan 8.270 nan 0.000 0.470 83 G N 1.632 110.013 108.800 -0.699 0.000 2.398 83 G HA2 0.110 4.070 3.960 0.000 0.000 0.246 83 G HA3 0.110 4.070 3.960 0.000 0.000 0.246 83 G C -0.756 174.111 174.900 -0.055 0.000 1.289 83 G CA 0.245 44.783 45.100 -0.936 0.000 0.869 83 G HN 0.683 nan 8.290 nan 0.000 0.543 84 H N -0.508 118.605 119.070 0.072 0.000 3.087 84 H HA 0.567 5.123 4.556 0.000 0.000 0.348 84 H C -0.812 174.676 175.328 0.266 0.000 1.092 84 H CA -0.270 55.886 56.048 0.180 0.000 1.285 84 H CB 2.169 31.987 29.762 0.093 0.000 1.875 84 H HN 0.691 nan 8.280 nan 0.000 0.512 85 T N 4.334 118.826 114.554 -0.103 0.000 2.906 85 T HA 0.322 4.673 4.350 0.000 0.000 0.295 85 T C 0.799 175.588 174.700 0.149 0.000 1.061 85 T CA -0.712 61.335 62.100 -0.088 0.000 1.000 85 T CB 1.164 69.678 68.868 -0.590 0.000 1.103 85 T HN 0.582 nan 8.240 nan 0.000 0.486 86 L N 2.319 123.623 121.223 0.135 0.000 2.095 86 L HA 0.292 4.632 4.340 0.000 0.000 0.204 86 L C 0.240 177.211 176.870 0.168 0.000 1.080 86 L CA 0.536 55.432 54.840 0.094 0.000 0.759 86 L CB 0.102 42.085 42.059 -0.127 0.000 0.914 86 L HN 0.367 nan 8.230 nan 0.000 0.439 87 V N -1.020 118.949 119.914 0.092 0.000 2.443 87 V HA 0.389 4.509 4.120 0.000 0.000 0.293 87 V C -1.406 174.797 176.094 0.182 0.000 1.021 87 V CA -0.579 61.731 62.300 0.016 0.000 0.848 87 V CB 2.003 33.660 31.823 -0.276 0.000 0.998 87 V HN 0.221 nan 8.190 nan 0.000 0.424 88 W N 5.349 126.681 121.300 0.053 0.000 3.479 88 W HA 0.459 5.120 4.660 0.000 0.000 0.304 88 W C 0.837 177.447 176.519 0.152 0.000 1.243 88 W CA -1.000 56.400 57.345 0.093 0.000 1.202 88 W CB 1.326 30.787 29.460 0.002 0.000 1.346 88 W HN 0.785 nan 8.180 nan 0.000 0.539 89 H N 0.778 119.928 119.070 0.135 0.000 2.502 89 H HA 0.227 4.783 4.556 0.000 0.000 0.283 89 H C 0.050 175.092 175.328 -0.477 0.000 1.015 89 H CA 0.785 56.757 56.048 -0.126 0.000 1.298 89 H CB -0.014 29.728 29.762 -0.033 0.000 1.411 89 H HN 0.066 nan 8.280 nan 0.000 0.556 90 S N 0.724 115.431 115.700 -1.654 0.000 2.654 90 S HA 0.149 4.619 4.470 0.000 0.000 0.283 90 S C 0.169 174.044 174.600 -1.208 0.000 1.180 90 S CA -0.646 56.632 58.200 -1.536 0.000 1.021 90 S CB 1.574 63.544 63.200 -2.049 0.000 1.018 90 S HN 0.448 nan 8.310 nan 0.000 0.532 91 Q N -0.356 119.026 119.800 -0.696 0.000 2.453 91 Q HA -0.225 4.115 4.340 0.000 0.000 0.294 91 Q C -1.105 174.754 176.000 -0.234 0.000 1.295 91 Q CA 0.240 55.839 55.803 -0.340 0.000 0.853 91 Q CB -1.328 27.302 28.738 -0.181 0.000 1.193 91 Q HN 0.419 nan 8.270 nan 0.000 0.461 92 L N 0.187 121.200 121.223 -0.350 0.000 2.313 92 L HA 0.549 4.889 4.340 0.000 0.000 0.283 92 L C -2.287 174.298 176.870 -0.476 0.000 1.013 92 L CA -1.859 52.703 54.840 -0.463 0.000 0.816 92 L CB 1.298 43.021 42.059 -0.560 0.000 1.236 92 L HN -0.209 nan 8.230 nan 0.000 0.419 93 P HA 0.177 nan 4.420 nan 0.000 0.267 93 P C 0.672 177.679 177.300 -0.488 0.000 1.200 93 P CA 0.043 62.898 63.100 -0.408 0.000 0.772 93 P CB 0.788 32.267 31.700 -0.369 0.000 0.855 94 G N 2.259 110.916 108.800 -0.238 0.000 2.462 94 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 94 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 94 G C 1.204 176.011 174.900 -0.156 0.000 1.121 94 G CA 0.159 45.144 45.100 -0.193 0.000 0.758 94 G HN 0.763 nan 8.290 nan 0.000 0.559 95 W N 0.768 121.971 121.300 -0.161 0.000 2.392 95 W HA -0.023 4.638 4.660 0.000 0.000 0.279 95 W C 1.331 177.743 176.519 -0.179 0.000 1.225 95 W CA 1.028 58.291 57.345 -0.136 0.000 1.233 95 W CB -0.861 28.545 29.460 -0.089 0.000 1.122 95 W HN 0.110 nan 8.180 nan 0.000 0.561 96 V N 2.486 121.882 119.914 -0.863 0.000 2.379 96 V HA -0.251 3.870 4.120 0.000 0.000 0.243 96 V C 2.901 178.603 176.094 -0.654 0.000 1.035 96 V CA 2.518 64.226 62.300 -0.987 0.000 1.035 96 V CB -1.073 29.785 31.823 -1.608 0.000 0.673 96 V HN 0.272 nan 8.190 nan 0.000 0.457 97 S N 1.406 116.735 115.700 -0.618 0.000 2.474 97 S HA -0.134 4.336 4.470 0.000 0.000 0.235 97 S C 1.833 176.242 174.600 -0.319 0.000 0.997 97 S CA 1.254 59.161 58.200 -0.488 0.000 0.949 97 S CB -0.530 62.417 63.200 -0.422 0.000 0.766 97 S HN 0.710 nan 8.310 nan 0.000 0.517 98 S N 0.582 116.140 115.700 -0.237 0.000 2.575 98 S HA 0.339 4.810 4.470 0.000 0.000 0.215 98 S C 0.502 175.033 174.600 -0.115 0.000 0.966 98 S CA -0.599 57.515 58.200 -0.144 0.000 0.911 98 S CB -0.667 62.482 63.200 -0.084 0.000 0.780 98 S HN 0.510 nan 8.310 nan 0.000 0.514 99 I N 3.249 123.735 120.570 -0.139 0.000 2.556 99 I HA 0.086 4.256 4.170 0.000 0.000 0.284 99 I C 1.534 177.586 176.117 -0.109 0.000 1.114 99 I CA 0.109 61.355 61.300 -0.089 0.000 1.418 99 I CB 1.251 39.207 38.000 -0.072 0.000 1.394 99 I HN 0.364 nan 8.210 nan 0.000 0.552 100 T N -0.604 113.909 114.554 -0.068 0.000 2.959 100 T HA 0.090 4.440 4.350 0.000 0.000 0.254 100 T C 0.197 174.869 174.700 -0.047 0.000 1.003 100 T CA -0.384 61.675 62.100 -0.068 0.000 0.950 100 T CB -0.066 68.768 68.868 -0.057 0.000 1.090 100 T HN 0.531 nan 8.240 nan 0.000 0.503 101 D N 1.454 121.838 120.400 -0.026 0.000 2.277 101 D HA 0.298 4.938 4.640 0.000 0.000 0.249 101 D C 1.234 177.534 176.300 -0.000 0.000 1.134 101 D CA -0.480 53.514 54.000 -0.009 0.000 0.863 101 D CB 1.575 42.378 40.800 0.005 0.000 1.143 101 D HN 0.114 nan 8.370 nan 0.000 0.458 102 K N 3.101 123.502 120.400 0.002 0.000 2.001 102 K HA -0.233 4.087 4.320 0.000 0.000 0.214 102 K C 1.225 177.849 176.600 0.041 0.000 1.050 102 K CA 1.441 57.738 56.287 0.017 0.000 0.934 102 K CB 0.021 32.531 32.500 0.017 0.000 0.718 102 K HN 0.425 nan 8.250 nan 0.000 0.443 103 N N -0.016 118.708 118.700 0.040 0.000 2.223 103 N HA -0.113 4.627 4.740 0.000 0.000 0.185 103 N C 1.682 177.231 175.510 0.066 0.000 1.016 103 N CA 1.679 54.761 53.050 0.052 0.000 0.863 103 N CB -0.519 37.993 38.487 0.042 0.000 0.983 103 N HN 0.304 nan 8.380 nan 0.000 0.429 104 T N 1.576 116.165 114.554 0.059 0.000 2.777 104 T HA -0.072 4.278 4.350 0.000 0.000 0.266 104 T C 1.950 176.714 174.700 0.107 0.000 1.040 104 T CA 0.471 62.618 62.100 0.078 0.000 1.141 104 T CB -0.272 68.634 68.868 0.062 0.000 0.868 104 T HN 0.059 nan 8.240 nan 0.000 0.444 105 L N 0.906 122.179 121.223 0.083 0.000 2.093 105 L HA 0.111 4.451 4.340 0.000 0.000 0.208 105 L C 2.078 179.049 176.870 0.168 0.000 1.085 105 L CA 1.352 56.253 54.840 0.101 0.000 0.755 105 L CB -0.607 41.467 42.059 0.026 0.000 0.904 105 L HN 0.277 nan 8.230 nan 0.000 0.435 106 I N -1.584 119.069 120.570 0.138 0.000 2.226 106 I HA -0.300 3.870 4.170 0.000 0.000 0.245 106 I C 2.640 178.847 176.117 0.151 0.000 1.100 106 I CA 1.474 62.861 61.300 0.145 0.000 1.374 106 I CB -0.454 37.611 38.000 0.108 0.000 1.057 106 I HN 0.299 nan 8.210 nan 0.000 0.413 107 S N 0.334 116.117 115.700 0.139 0.000 2.368 107 S HA -0.147 4.323 4.470 0.000 0.000 0.225 107 S C 2.105 176.824 174.600 0.198 0.000 1.030 107 S CA 1.399 59.683 58.200 0.140 0.000 0.999 107 S CB -0.225 63.046 63.200 0.118 0.000 0.844 107 S HN 0.225 nan 8.310 nan 0.000 0.459 108 V N 1.934 122.004 119.914 0.259 0.000 2.295 108 V HA -0.124 3.997 4.120 0.000 0.000 0.246 108 V C 2.423 178.780 176.094 0.438 0.000 1.049 108 V CA 1.873 64.410 62.300 0.395 0.000 1.024 108 V CB -0.701 31.397 31.823 0.458 0.000 0.648 108 V HN 0.541 nan 8.190 nan 0.000 0.447 109 L N 0.295 121.756 121.223 0.397 0.000 2.012 109 L HA -0.194 4.146 4.340 0.000 0.000 0.210 109 L C 2.382 179.369 176.870 0.194 0.000 1.073 109 L CA 2.057 57.121 54.840 0.373 0.000 0.748 109 L CB -0.711 41.526 42.059 0.296 0.000 0.891 109 L HN 0.220 nan 8.230 nan 0.000 0.431 110 K N -0.627 119.862 120.400 0.148 0.000 2.097 110 K HA -0.178 4.142 4.320 0.000 0.000 0.205 110 K C 2.018 178.655 176.600 0.062 0.000 1.050 110 K CA 1.481 57.811 56.287 0.071 0.000 0.938 110 K CB -0.356 32.182 32.500 0.063 0.000 0.718 110 K HN 0.375 nan 8.250 nan 0.000 0.442 111 N N 0.649 119.430 118.700 0.134 0.000 2.188 111 N HA -0.183 4.557 4.740 0.000 0.000 0.184 111 N C 1.761 177.366 175.510 0.160 0.000 1.018 111 N CA 1.317 54.453 53.050 0.144 0.000 0.858 111 N CB -0.040 38.583 38.487 0.227 0.000 0.989 111 N HN 0.244 nan 8.380 nan 0.000 0.426 112 H N -0.100 119.019 119.070 0.081 0.000 2.293 112 H HA 0.081 4.637 4.556 0.000 0.000 0.300 112 H C 1.958 177.179 175.328 -0.179 0.000 1.082 112 H CA 2.015 58.021 56.048 -0.071 0.000 1.308 112 H CB -0.263 29.080 29.762 -0.697 0.000 1.375 112 H HN 0.222 nan 8.280 nan 0.000 0.495 113 I N -0.270 120.188 120.570 -0.187 0.000 2.127 113 I HA -0.307 3.864 4.170 0.000 0.000 0.241 113 I C 2.264 178.189 176.117 -0.320 0.000 1.075 113 I CA 1.806 62.926 61.300 -0.300 0.000 1.334 113 I CB -0.448 37.420 38.000 -0.219 0.000 1.040 113 I HN 0.364 nan 8.210 nan 0.000 0.405 114 T N -0.050 114.378 114.554 -0.209 0.000 2.684 114 T HA -0.180 4.170 4.350 0.000 0.000 0.267 114 T C 1.888 176.433 174.700 -0.260 0.000 1.036 114 T CA 2.139 64.121 62.100 -0.198 0.000 1.148 114 T CB -0.470 68.325 68.868 -0.120 0.000 0.863 114 T HN 0.380 nan 8.240 nan 0.000 0.436 115 T N 1.906 116.273 114.554 -0.311 0.000 2.708 115 T HA -0.068 4.282 4.350 0.000 0.000 0.266 115 T C 2.230 176.675 174.700 -0.424 0.000 1.037 115 T CA 1.050 62.868 62.100 -0.470 0.000 1.146 115 T CB -0.561 67.739 68.868 -0.947 0.000 0.865 115 T HN 0.161 nan 8.240 nan 0.000 0.435 116 V N 1.460 121.171 119.914 -0.339 0.000 2.307 116 V HA -0.151 3.969 4.120 0.000 0.000 0.245 116 V C 2.505 178.482 176.094 -0.195 0.000 1.045 116 V CA 1.646 63.846 62.300 -0.167 0.000 1.024 116 V CB -0.617 31.108 31.823 -0.163 0.000 0.651 116 V HN 0.459 nan 8.190 nan 0.000 0.449 117 M N -0.429 118.967 119.600 -0.341 0.000 2.175 117 M HA -0.151 4.329 4.480 0.000 0.000 0.264 117 M C 2.278 178.518 176.300 -0.099 0.000 1.063 117 M CA 1.872 57.035 55.300 -0.228 0.000 1.119 117 M CB -0.653 31.683 32.600 -0.440 0.000 1.377 117 M HN 0.356 nan 8.290 nan 0.000 0.415 118 T N -0.254 114.173 114.554 -0.211 0.000 2.788 118 T HA -0.156 4.194 4.350 0.000 0.000 0.268 118 T C 1.770 176.301 174.700 -0.281 0.000 1.044 118 T CA 1.192 63.171 62.100 -0.202 0.000 1.139 118 T CB -0.297 68.441 68.868 -0.218 0.000 0.867 118 T HN 0.370 nan 8.240 nan 0.000 0.454 119 R N -0.178 120.024 120.500 -0.497 0.000 2.120 119 R HA -0.082 4.258 4.340 0.000 0.000 0.234 119 R C 0.658 176.481 176.300 -0.795 0.000 1.123 119 R CA 1.290 56.907 56.100 -0.805 0.000 0.975 119 R CB -0.032 29.415 30.300 -1.422 0.000 0.866 119 R HN 0.430 nan 8.270 nan 0.000 0.446 120 Y N -0.028 120.236 120.300 -0.060 0.000 2.696 120 Y HA 0.279 4.829 4.550 0.000 0.000 0.260 120 Y C -0.275 175.658 175.900 0.056 0.000 1.165 120 Y CA -0.799 57.308 58.100 0.011 0.000 1.189 120 Y CB 0.060 38.564 38.460 0.074 0.000 1.180 120 Y HN -0.174 nan 8.280 nan 0.000 0.538 121 K N 0.951 121.405 120.400 0.089 0.000 2.466 121 K HA 0.190 4.510 4.320 0.000 0.000 0.278 121 K C 1.308 177.954 176.600 0.078 0.000 1.048 121 K CA 1.467 57.805 56.287 0.086 0.000 1.088 121 K CB -0.190 32.315 32.500 0.008 0.000 0.884 121 K HN 0.654 nan 8.250 nan 0.000 0.478 122 G N 3.830 112.686 108.800 0.094 0.000 2.225 122 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 122 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 122 G C 0.623 175.559 174.900 0.059 0.000 0.988 122 G CA 0.568 45.707 45.100 0.065 0.000 0.625 122 G HN 0.706 nan 8.290 nan 0.000 0.527 123 K N -0.248 120.194 120.400 0.071 0.000 2.353 123 K HA 0.350 4.670 4.320 0.000 0.000 0.195 123 K C 0.449 177.039 176.600 -0.016 0.000 1.031 123 K CA 0.021 56.329 56.287 0.035 0.000 1.079 123 K CB 0.685 33.218 32.500 0.054 0.000 0.857 123 K HN 0.327 nan 8.250 nan 0.000 0.535 124 I N 1.305 121.863 120.570 -0.021 0.000 2.339 124 I HA 0.031 4.202 4.170 0.000 0.000 0.290 124 I C 0.871 176.928 176.117 -0.100 0.000 0.994 124 I CA -0.591 60.611 61.300 -0.163 0.000 1.191 124 I CB 0.563 38.325 38.000 -0.398 0.000 1.343 124 I HN 0.050 nan 8.210 nan 0.000 0.458 125 Y N 6.703 126.909 120.300 -0.158 0.000 2.133 125 Y HA 0.180 4.731 4.550 0.000 0.000 0.287 125 Y C 0.825 176.712 175.900 -0.021 0.000 1.134 125 Y CA 1.111 59.170 58.100 -0.068 0.000 1.133 125 Y CB 0.442 38.848 38.460 -0.090 0.000 0.987 125 Y HN 0.610 nan 8.280 nan 0.000 0.502 126 A N -1.853 120.793 122.820 -0.289 0.000 2.549 126 A HA 0.500 4.820 4.320 0.000 0.000 0.297 126 A C -2.094 175.374 177.584 -0.193 0.000 1.061 126 A CA -0.551 51.353 52.037 -0.221 0.000 0.690 126 A CB 0.238 19.104 19.000 -0.223 0.000 1.287 126 A HN 0.341 nan 8.150 nan 0.000 0.402 127 W N 0.960 122.273 121.300 0.021 0.000 2.587 127 W HA 0.436 5.097 4.660 0.000 0.000 0.324 127 W C -0.813 175.756 176.519 0.083 0.000 1.040 127 W CA -0.163 57.207 57.345 0.041 0.000 1.222 127 W CB 1.934 31.416 29.460 0.036 0.000 1.381 127 W HN 0.579 nan 8.180 nan 0.000 0.483 128 D N 3.313 123.934 120.400 0.369 0.000 2.435 128 D HA 0.054 4.694 4.640 0.000 0.000 0.230 128 D C 1.167 177.596 176.300 0.214 0.000 1.215 128 D CA 0.253 54.421 54.000 0.280 0.000 0.947 128 D CB 1.191 42.148 40.800 0.261 0.000 1.048 128 D HN 0.118 nan 8.370 nan 0.000 0.512 129 V N 2.373 122.364 119.914 0.128 0.000 2.261 129 V HA -0.130 3.990 4.120 0.000 0.000 0.246 129 V C 1.255 177.240 176.094 -0.182 0.000 1.047 129 V CA 1.165 63.370 62.300 -0.158 0.000 1.015 129 V CB -0.116 31.352 31.823 -0.592 0.000 0.642 129 V HN 0.434 nan 8.190 nan 0.000 0.446 130 L N 0.503 121.657 121.223 -0.114 0.000 2.346 130 L HA 0.523 4.863 4.340 0.000 0.000 0.276 130 L C -0.728 176.176 176.870 0.057 0.000 1.006 130 L CA -0.334 54.488 54.840 -0.030 0.000 0.817 130 L CB 1.698 43.743 42.059 -0.023 0.000 1.272 130 L HN 0.159 nan 8.230 nan 0.000 0.421 131 N N 1.465 120.191 118.700 0.043 0.000 2.296 131 N HA 0.231 4.971 4.740 0.000 0.000 0.294 131 N C -0.955 174.634 175.510 0.132 0.000 1.033 131 N CA -0.403 52.611 53.050 -0.060 0.000 0.839 131 N CB 1.303 39.469 38.487 -0.536 0.000 1.395 131 N HN 0.561 nan 8.380 nan 0.000 0.479 132 E N 1.714 122.028 120.200 0.190 0.000 2.228 132 E HA -0.217 4.133 4.350 0.000 0.000 0.213 132 E C 0.569 177.364 176.600 0.325 0.000 1.282 132 E CA 0.528 57.142 56.400 0.355 0.000 0.707 132 E CB -1.384 28.726 29.700 0.684 0.000 1.150 132 E HN 0.673 nan 8.360 nan 0.000 0.362 133 I N -3.470 117.175 120.570 0.126 0.000 3.812 133 I HA 0.181 4.352 4.170 0.000 0.000 0.320 133 I C 0.057 175.949 176.117 -0.375 0.000 1.276 133 I CA 0.105 61.361 61.300 -0.074 0.000 1.164 133 I CB 0.165 38.081 38.000 -0.139 0.000 1.009 133 I HN -0.088 nan 8.210 nan 0.000 0.431 134 F N 1.438 121.394 119.950 0.010 0.000 2.480 134 F HA 0.495 5.022 4.527 0.000 0.000 0.329 134 F C 0.480 176.239 175.800 -0.069 0.000 1.091 134 F CA -0.837 57.121 58.000 -0.069 0.000 0.972 134 F CB 0.882 39.829 39.000 -0.088 0.000 1.150 134 F HN -0.082 nan 8.300 nan 0.000 0.467 135 N N 1.468 120.256 118.700 0.148 0.000 2.445 135 N HA 0.080 4.820 4.740 0.000 0.000 0.264 135 N C 1.017 176.564 175.510 0.062 0.000 1.227 135 N CA -0.221 52.877 53.050 0.079 0.000 0.963 135 N CB 0.743 39.263 38.487 0.055 0.000 1.188 135 N HN 0.540 nan 8.380 nan 0.000 0.491 136 E N 0.540 120.769 120.200 0.049 0.000 2.160 136 E HA -0.180 4.170 4.350 0.000 0.000 0.195 136 E C 0.683 177.198 176.600 -0.142 0.000 0.991 136 E CA 1.078 57.485 56.400 0.012 0.000 0.810 136 E CB -0.213 29.553 29.700 0.110 0.000 0.742 136 E HN 0.619 nan 8.360 nan 0.000 0.466 137 D N -0.918 119.432 120.400 -0.083 0.000 2.363 137 D HA 0.010 4.650 4.640 0.000 0.000 0.226 137 D C 1.314 177.545 176.300 -0.114 0.000 1.020 137 D CA 0.891 54.820 54.000 -0.118 0.000 0.892 137 D CB -0.024 40.746 40.800 -0.049 0.000 0.900 137 D HN 0.196 nan 8.370 nan 0.000 0.531 138 G N -0.093 108.652 108.800 -0.091 0.000 2.194 138 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 138 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 138 G C 0.421 175.388 174.900 0.113 0.000 0.987 138 G CA 0.353 45.396 45.100 -0.095 0.000 0.635 138 G HN 0.825 nan 8.290 nan 0.000 0.520 139 S N 0.136 115.916 115.700 0.134 0.000 2.632 139 S HA 0.734 5.204 4.470 0.000 0.000 0.267 139 S C 0.488 175.164 174.600 0.125 0.000 1.276 139 S CA -0.776 57.522 58.200 0.164 0.000 0.998 139 S CB 1.580 64.841 63.200 0.102 0.000 0.953 139 S HN 0.651 nan 8.310 nan 0.000 0.547 140 L N 1.734 122.913 121.223 -0.074 0.000 2.410 140 L HA 0.318 4.659 4.340 0.000 0.000 0.273 140 L C 1.217 177.879 176.870 -0.347 0.000 1.152 140 L CA -0.385 54.203 54.840 -0.420 0.000 0.855 140 L CB 0.372 41.921 42.059 -0.849 0.000 1.129 140 L HN 0.719 nan 8.230 nan 0.000 0.463 141 R N 3.151 123.489 120.500 -0.270 0.000 2.489 141 R HA 0.004 4.344 4.340 0.000 0.000 0.287 141 R C 0.085 176.367 176.300 -0.030 0.000 1.053 141 R CA -0.278 55.748 56.100 -0.123 0.000 1.036 141 R CB 0.339 30.562 30.300 -0.128 0.000 0.966 141 R HN 0.588 nan 8.270 nan 0.000 0.432 142 N N 2.930 121.677 118.700 0.077 0.000 3.254 142 N HA -0.023 4.717 4.740 0.000 0.000 0.308 142 N C -0.364 175.187 175.510 0.068 0.000 1.281 142 N CA 0.130 53.303 53.050 0.206 0.000 1.212 142 N CB 0.491 39.075 38.487 0.162 0.000 1.478 142 N HN 0.550 nan 8.380 nan 0.000 0.548 143 S N -1.327 114.407 115.700 0.057 0.000 2.641 143 S HA 0.097 4.568 4.470 0.000 0.000 0.261 143 S C 1.598 176.121 174.600 -0.129 0.000 1.257 143 S CA -0.732 57.446 58.200 -0.036 0.000 0.983 143 S CB 1.247 64.485 63.200 0.064 0.000 0.990 143 S HN 0.080 nan 8.310 nan 0.000 0.572 144 V N 0.452 120.166 119.914 -0.332 0.000 2.407 144 V HA -0.100 4.020 4.120 0.000 0.000 0.248 144 V C 1.811 177.604 176.094 -0.500 0.000 1.055 144 V CA 1.870 63.889 62.300 -0.468 0.000 1.049 144 V CB -1.208 30.207 31.823 -0.681 0.000 0.662 144 V HN 0.786 nan 8.190 nan 0.000 0.455 145 F N -0.619 119.128 119.950 -0.338 0.000 2.102 145 F HA -0.106 4.421 4.527 0.000 0.000 0.298 145 F C 2.306 177.823 175.800 -0.471 0.000 1.105 145 F CA 2.271 59.938 58.000 -0.555 0.000 1.239 145 F CB -1.246 37.133 39.000 -1.035 0.000 0.991 145 F HN 0.295 nan 8.300 nan 0.000 0.474 146 Y N 1.366 121.493 120.300 -0.288 0.000 2.220 146 Y HA -0.161 4.390 4.550 0.000 0.000 0.291 146 Y C 2.206 178.113 175.900 0.010 0.000 1.129 146 Y CA 1.341 59.451 58.100 0.017 0.000 1.161 146 Y CB -0.779 37.756 38.460 0.125 0.000 0.997 146 Y HN -0.051 nan 8.280 nan 0.000 0.522 147 N N -0.365 118.265 118.700 -0.116 0.000 2.120 147 N HA -0.149 4.591 4.740 0.000 0.000 0.188 147 N C 1.931 177.340 175.510 -0.169 0.000 1.024 147 N CA 1.836 54.777 53.050 -0.182 0.000 0.852 147 N CB -0.572 37.841 38.487 -0.124 0.000 1.003 147 N HN 0.299 nan 8.380 nan 0.000 0.424 148 V N 0.837 120.664 119.914 -0.146 0.000 2.426 148 V HA 0.047 4.167 4.120 0.000 0.000 0.242 148 V C 2.097 178.158 176.094 -0.055 0.000 1.036 148 V CA 0.942 63.177 62.300 -0.108 0.000 1.044 148 V CB -0.106 31.640 31.823 -0.129 0.000 0.688 148 V HN 0.150 nan 8.190 nan 0.000 0.462 149 I N -0.570 119.991 120.570 -0.015 0.000 2.867 149 I HA 0.391 4.561 4.170 0.000 0.000 0.265 149 I C 1.281 177.448 176.117 0.083 0.000 1.162 149 I CA 0.944 62.283 61.300 0.065 0.000 1.471 149 I CB -0.222 37.871 38.000 0.156 0.000 1.123 149 I HN 0.489 nan 8.210 nan 0.000 0.440 150 G N 1.244 110.083 108.800 0.066 0.000 2.685 150 G HA2 -0.262 3.698 3.960 0.000 0.000 0.387 150 G HA3 -0.262 3.698 3.960 0.000 0.000 0.387 150 G C 0.364 175.487 174.900 0.372 0.000 1.324 150 G CA 0.079 45.201 45.100 0.037 0.000 0.878 150 G HN 0.305 nan 8.290 nan 0.000 0.527 151 E N -0.857 119.582 120.200 0.398 0.000 2.267 151 E HA -0.168 4.182 4.350 0.000 0.000 0.197 151 E C 1.776 178.451 176.600 0.124 0.000 0.998 151 E CA 1.444 58.075 56.400 0.384 0.000 0.830 151 E CB -0.090 29.857 29.700 0.411 0.000 0.751 151 E HN 0.457 nan 8.360 nan 0.000 0.491 152 D N -0.746 119.742 120.400 0.148 0.000 2.351 152 D HA -0.192 4.448 4.640 0.000 0.000 0.216 152 D C 1.556 177.892 176.300 0.060 0.000 0.968 152 D CA 0.887 54.931 54.000 0.073 0.000 0.899 152 D CB -0.174 40.682 40.800 0.093 0.000 0.907 152 D HN 0.518 nan 8.370 nan 0.000 0.514 153 Y N -1.417 118.903 120.300 0.033 0.000 2.333 153 Y HA -0.084 4.467 4.550 0.000 0.000 0.290 153 Y C 1.861 177.710 175.900 -0.085 0.000 1.144 153 Y CA 0.577 58.682 58.100 0.008 0.000 1.228 153 Y CB -0.703 37.804 38.460 0.078 0.000 0.985 153 Y HN -0.127 nan 8.280 nan 0.000 0.542 154 V N 1.696 121.199 119.914 -0.686 0.000 2.307 154 V HA -0.275 3.845 4.120 0.000 0.000 0.245 154 V C 2.814 178.739 176.094 -0.283 0.000 1.045 154 V CA 2.328 64.196 62.300 -0.719 0.000 1.024 154 V CB -0.789 30.301 31.823 -1.222 0.000 0.651 154 V HN 0.477 nan 8.190 nan 0.000 0.449 155 R N 0.008 120.363 120.500 -0.241 0.000 2.073 155 R HA -0.137 4.203 4.340 0.000 0.000 0.234 155 R C 2.311 178.607 176.300 -0.006 0.000 1.134 155 R CA 1.920 57.971 56.100 -0.080 0.000 0.952 155 R CB -0.372 29.896 30.300 -0.053 0.000 0.850 155 R HN 0.462 nan 8.270 nan 0.000 0.433 156 I N 1.021 121.585 120.570 -0.009 0.000 2.163 156 I HA -0.295 3.875 4.170 0.000 0.000 0.243 156 I C 2.639 178.747 176.117 -0.015 0.000 1.085 156 I CA 1.488 62.797 61.300 0.016 0.000 1.347 156 I CB -0.411 37.623 38.000 0.056 0.000 1.044 156 I HN 0.333 nan 8.210 nan 0.000 0.408 157 A N 0.647 123.426 122.820 -0.068 0.000 1.858 157 A HA -0.198 4.122 4.320 0.000 0.000 0.216 157 A C 2.106 179.546 177.584 -0.241 0.000 1.190 157 A CA 1.571 53.497 52.037 -0.185 0.000 0.617 157 A CB -1.014 17.805 19.000 -0.301 0.000 0.827 157 A HN 0.307 nan 8.150 nan 0.000 0.443 158 F N 0.356 120.245 119.950 -0.102 0.000 2.102 158 F HA -0.114 4.413 4.527 0.000 0.000 0.298 158 F C 2.517 178.285 175.800 -0.053 0.000 1.105 158 F CA 1.792 59.747 58.000 -0.076 0.000 1.239 158 F CB -0.451 38.495 39.000 -0.090 0.000 0.991 158 F HN 0.312 nan 8.300 nan 0.000 0.474 159 E N -0.621 119.651 120.200 0.120 0.000 2.077 159 E HA -0.173 4.177 4.350 0.000 0.000 0.193 159 E C 2.125 178.738 176.600 0.022 0.000 0.989 159 E CA 1.817 58.255 56.400 0.064 0.000 0.800 159 E CB -0.426 29.300 29.700 0.043 0.000 0.746 159 E HN 0.342 nan 8.360 nan 0.000 0.452 160 T N 1.044 115.593 114.554 -0.010 0.000 2.708 160 T HA -0.144 4.206 4.350 0.000 0.000 0.266 160 T C 2.045 176.704 174.700 -0.069 0.000 1.037 160 T CA 1.247 63.323 62.100 -0.040 0.000 1.146 160 T CB -0.245 68.591 68.868 -0.054 0.000 0.865 160 T HN 0.253 nan 8.240 nan 0.000 0.435 161 A N 1.938 124.699 122.820 -0.098 0.000 1.883 161 A HA -0.150 4.170 4.320 0.000 0.000 0.217 161 A C 2.252 179.814 177.584 -0.037 0.000 1.186 161 A CA 2.127 54.088 52.037 -0.127 0.000 0.624 161 A CB -0.587 18.313 19.000 -0.165 0.000 0.822 161 A HN 0.349 nan 8.150 nan 0.000 0.444 162 R N 0.372 120.887 120.500 0.025 0.000 2.091 162 R HA -0.114 4.226 4.340 0.000 0.000 0.238 162 R C 2.412 178.725 176.300 0.022 0.000 1.136 162 R CA 2.334 58.463 56.100 0.049 0.000 0.959 162 R CB -0.921 29.421 30.300 0.069 0.000 0.856 162 R HN 0.470 nan 8.270 nan 0.000 0.437 163 S N -0.985 114.718 115.700 0.005 0.000 2.383 163 S HA -0.041 4.429 4.470 0.000 0.000 0.227 163 S C 1.864 176.454 174.600 -0.017 0.000 1.026 163 S CA 1.231 59.429 58.200 -0.003 0.000 0.981 163 S CB -0.242 62.955 63.200 -0.006 0.000 0.818 163 S HN 0.185 nan 8.310 nan 0.000 0.472 164 V N 1.021 120.912 119.914 -0.038 0.000 2.358 164 V HA 0.038 4.158 4.120 0.000 0.000 0.246 164 V C 0.830 176.907 176.094 -0.028 0.000 1.047 164 V CA 1.685 63.952 62.300 -0.055 0.000 1.035 164 V CB -0.419 31.340 31.823 -0.107 0.000 0.658 164 V HN 0.524 nan 8.190 nan 0.000 0.452 165 D N -0.735 119.663 120.400 -0.004 0.000 2.364 165 D HA 0.223 4.863 4.640 0.000 0.000 0.251 165 D C -1.968 174.368 176.300 0.061 0.000 1.282 165 D CA -1.808 52.219 54.000 0.044 0.000 0.927 165 D CB 1.628 42.491 40.800 0.106 0.000 1.267 165 D HN 0.128 nan 8.370 nan 0.000 0.531 166 P HA -0.069 nan 4.420 nan 0.000 0.230 166 P C 0.873 178.203 177.300 0.051 0.000 1.158 166 P CA 0.484 63.611 63.100 0.045 0.000 0.769 166 P CB 0.490 32.209 31.700 0.032 0.000 0.807 167 N N 0.332 119.066 118.700 0.056 0.000 2.416 167 N HA 0.008 4.748 4.740 0.000 0.000 0.177 167 N C 0.511 176.045 175.510 0.040 0.000 1.036 167 N CA 0.180 53.260 53.050 0.050 0.000 0.901 167 N CB -0.277 38.241 38.487 0.053 0.000 0.976 167 N HN -0.025 nan 8.380 nan 0.000 0.444 168 A N 0.415 123.282 122.820 0.079 0.000 2.354 168 A HA 0.340 4.660 4.320 0.000 0.000 0.269 168 A C -0.208 177.412 177.584 0.061 0.000 1.109 168 A CA -0.503 51.578 52.037 0.073 0.000 0.800 168 A CB 0.442 19.608 19.000 0.278 0.000 1.045 168 A HN 0.100 nan 8.150 nan 0.000 0.489 169 K N 2.046 122.421 120.400 -0.043 0.000 2.297 169 K HA 0.298 4.618 4.320 0.000 0.000 0.286 169 K C -0.762 176.016 176.600 0.297 0.000 1.053 169 K CA 0.233 56.559 56.287 0.066 0.000 0.940 169 K CB 0.739 33.238 32.500 -0.002 0.000 1.019 169 K HN 0.592 nan 8.250 nan 0.000 0.475 170 L N 4.729 126.140 121.223 0.313 0.000 2.257 170 L HA 0.321 4.661 4.340 0.000 0.000 0.290 170 L C -0.425 176.772 176.870 0.545 0.000 1.044 170 L CA -0.772 54.345 54.840 0.461 0.000 0.810 170 L CB 0.106 42.455 42.059 0.483 0.000 1.193 170 L HN 0.396 nan 8.230 nan 0.000 0.425 171 Y N 3.176 123.704 120.300 0.381 0.000 2.487 171 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 171 Y C -0.008 176.148 175.900 0.426 0.000 1.076 171 Y CA -0.765 57.544 58.100 0.348 0.000 1.115 171 Y CB 2.346 40.954 38.460 0.247 0.000 1.235 171 Y HN 0.400 nan 8.280 nan 0.000 0.468 172 I N 2.933 123.829 120.570 0.543 0.000 2.378 172 I HA 0.431 4.601 4.170 0.000 0.000 0.291 172 I C -1.292 175.047 176.117 0.369 0.000 0.992 172 I CA -0.431 61.148 61.300 0.466 0.000 1.154 172 I CB 0.780 39.063 38.000 0.472 0.000 1.315 172 I HN 0.694 nan 8.210 nan 0.000 0.448 173 N N 5.330 124.200 118.700 0.284 0.000 2.319 173 N HA 0.530 5.271 4.740 0.000 0.000 0.305 173 N C -1.703 173.918 175.510 0.185 0.000 1.103 173 N CA -0.315 52.868 53.050 0.222 0.000 0.815 173 N CB 1.439 40.023 38.487 0.161 0.000 1.288 173 N HN 0.596 nan 8.380 nan 0.000 0.493 174 D N 0.010 120.513 120.400 0.171 0.000 2.653 174 D HA 0.211 4.851 4.640 0.000 0.000 0.258 174 D C -1.338 175.055 176.300 0.154 0.000 1.252 174 D CA -0.294 53.798 54.000 0.155 0.000 0.777 174 D CB 0.913 41.804 40.800 0.152 0.000 1.339 174 D HN 0.436 nan 8.370 nan 0.000 0.422 175 Y N -0.163 120.232 120.300 0.160 0.000 2.568 175 Y HA 0.559 5.109 4.550 0.000 0.000 0.327 175 Y C 0.759 176.755 175.900 0.160 0.000 1.163 175 Y CA -0.856 57.336 58.100 0.153 0.000 1.219 175 Y CB 0.451 39.044 38.460 0.221 0.000 1.308 175 Y HN 0.284 nan 8.280 nan 0.000 0.503 176 N N -0.076 118.771 118.700 0.245 0.000 2.776 176 N HA -0.181 4.559 4.740 0.000 0.000 0.249 176 N C -1.047 174.506 175.510 0.073 0.000 1.111 176 N CA 1.019 54.134 53.050 0.109 0.000 0.711 176 N CB -1.441 37.141 38.487 0.157 0.000 1.065 176 N HN 0.817 nan 8.380 nan 0.000 0.556 177 L N -0.236 121.029 121.223 0.070 0.000 3.084 177 L HA 0.236 4.576 4.340 0.000 0.000 0.238 177 L C 0.488 177.381 176.870 0.038 0.000 1.327 177 L CA -0.242 54.642 54.840 0.073 0.000 1.094 177 L CB 0.343 42.438 42.059 0.059 0.000 1.477 177 L HN -0.069 nan 8.230 nan 0.000 0.514 178 D N -0.085 120.309 120.400 -0.010 0.000 2.369 178 D HA 0.072 4.712 4.640 0.000 0.000 0.211 178 D C 0.621 176.899 176.300 -0.037 0.000 1.077 178 D CA 0.437 54.418 54.000 -0.031 0.000 0.842 178 D CB 0.917 41.687 40.800 -0.050 0.000 0.947 178 D HN 0.386 nan 8.370 nan 0.000 0.509 179 S N -0.590 115.098 115.700 -0.020 0.000 2.535 179 S HA 0.629 5.099 4.470 0.000 0.000 0.272 179 S C -0.516 174.109 174.600 0.043 0.000 1.149 179 S CA -1.005 57.194 58.200 -0.001 0.000 0.888 179 S CB 2.149 65.334 63.200 -0.025 0.000 1.110 179 S HN 0.053 nan 8.310 nan 0.000 0.463 180 A N 1.334 124.172 122.820 0.030 0.000 2.483 180 A HA 0.613 4.933 4.320 0.000 0.000 0.238 180 A C 1.588 179.202 177.584 0.049 0.000 1.070 180 A CA 0.514 52.571 52.037 0.032 0.000 0.770 180 A CB -1.123 17.886 19.000 0.014 0.000 1.008 180 A HN 2.703 nan 8.150 nan 0.000 0.497 181 G N -0.368 108.458 108.800 0.042 0.000 2.253 181 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 181 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 181 G C 0.254 175.199 174.900 0.076 0.000 0.998 181 G CA 0.567 45.692 45.100 0.041 0.000 0.621 181 G HN 1.555 nan 8.290 nan 0.000 0.524 182 Y N 3.088 123.370 120.300 -0.030 0.000 2.497 182 Y HA 0.355 4.905 4.550 0.000 0.000 0.334 182 Y C 1.976 177.849 175.900 -0.046 0.000 1.199 182 Y CA 0.389 58.472 58.100 -0.029 0.000 1.425 182 Y CB 0.951 39.398 38.460 -0.022 0.000 1.291 182 Y HN 0.405 nan 8.280 nan 0.000 0.562 183 S N 3.459 118.777 115.700 -0.637 0.000 2.374 183 S HA -0.279 4.191 4.470 0.000 0.000 0.227 183 S C 1.907 176.234 174.600 -0.456 0.000 1.037 183 S CA 1.695 59.595 58.200 -0.500 0.000 1.024 183 S CB -0.372 62.540 63.200 -0.480 0.000 0.861 183 S HN 0.811 nan 8.310 nan 0.000 0.456 184 K N 0.724 120.753 120.400 -0.618 0.000 2.097 184 K HA 0.021 4.341 4.320 0.000 0.000 0.205 184 K C 1.987 178.457 176.600 -0.218 0.000 1.050 184 K CA 1.161 57.270 56.287 -0.298 0.000 0.938 184 K CB -0.263 32.205 32.500 -0.053 0.000 0.718 184 K HN 0.320 nan 8.250 nan 0.000 0.442 185 V N 2.073 121.945 119.914 -0.070 0.000 2.307 185 V HA -0.258 3.862 4.120 0.000 0.000 0.245 185 V C 1.831 177.840 176.094 -0.142 0.000 1.045 185 V CA 1.793 64.058 62.300 -0.058 0.000 1.024 185 V CB -0.578 31.269 31.823 0.040 0.000 0.651 185 V HN 0.389 nan 8.190 nan 0.000 0.449 186 N N 1.050 119.663 118.700 -0.146 0.000 2.104 186 N HA -0.128 4.612 4.740 0.000 0.000 0.190 186 N C 1.891 177.279 175.510 -0.204 0.000 1.024 186 N CA 1.722 54.681 53.050 -0.151 0.000 0.853 186 N CB -0.794 37.614 38.487 -0.131 0.000 1.008 186 N HN 0.523 nan 8.380 nan 0.000 0.424 187 G N 0.811 109.449 108.800 -0.271 0.000 2.402 187 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 187 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 187 G C 1.609 176.206 174.900 -0.505 0.000 1.162 187 G CA 0.959 45.876 45.100 -0.305 0.000 0.777 187 G HN 0.220 nan 8.290 nan 0.000 0.539 188 M N 0.767 119.942 119.600 -0.708 0.000 2.067 188 M HA -0.012 4.468 4.480 0.000 0.000 0.260 188 M C 2.488 178.630 176.300 -0.262 0.000 1.069 188 M CA 1.414 56.345 55.300 -0.614 0.000 1.117 188 M CB -0.578 31.807 32.600 -0.357 0.000 1.334 188 M HN 0.008 nan 8.290 nan 0.000 0.407 189 V N 0.368 120.159 119.914 -0.204 0.000 2.287 189 V HA -0.288 3.833 4.120 0.000 0.000 0.248 189 V C 2.568 178.556 176.094 -0.177 0.000 1.053 189 V CA 2.174 64.386 62.300 -0.146 0.000 1.027 189 V CB -1.546 30.208 31.823 -0.115 0.000 0.646 189 V HN 0.773 nan 8.190 nan 0.000 0.447 190 S N -0.423 115.150 115.700 -0.212 0.000 2.368 190 S HA -0.284 4.186 4.470 0.000 0.000 0.225 190 S C 1.845 176.204 174.600 -0.401 0.000 1.030 190 S CA 1.922 59.961 58.200 -0.269 0.000 0.999 190 S CB -0.727 62.305 63.200 -0.279 0.000 0.844 190 S HN 0.721 nan 8.310 nan 0.000 0.459 191 H N 0.889 119.664 119.070 -0.492 0.000 2.326 191 H HA 0.118 4.674 4.556 0.000 0.000 0.301 191 H C 2.240 176.912 175.328 -1.093 0.000 1.081 191 H CA 1.583 57.062 56.048 -0.949 0.000 1.334 191 H CB -0.420 28.735 29.762 -1.011 0.000 1.385 191 H HN 0.227 nan 8.280 nan 0.000 0.504 192 V N 0.895 120.573 119.914 -0.394 0.000 2.407 192 V HA -0.247 3.873 4.120 0.000 0.000 0.248 192 V C 2.066 178.106 176.094 -0.090 0.000 1.055 192 V CA 1.728 63.985 62.300 -0.072 0.000 1.049 192 V CB -0.331 31.515 31.823 0.039 0.000 0.662 192 V HN 0.389 nan 8.190 nan 0.000 0.455 193 K N 0.107 120.415 120.400 -0.154 0.000 2.026 193 K HA -0.236 4.084 4.320 0.000 0.000 0.208 193 K C 2.303 178.836 176.600 -0.111 0.000 1.048 193 K CA 1.750 57.968 56.287 -0.114 0.000 0.929 193 K CB -0.228 32.197 32.500 -0.126 0.000 0.713 193 K HN 0.371 nan 8.250 nan 0.000 0.439 194 K N 0.116 120.391 120.400 -0.209 0.000 2.026 194 K HA -0.172 4.149 4.320 0.000 0.000 0.208 194 K C 1.882 178.483 176.600 0.002 0.000 1.048 194 K CA 1.410 57.598 56.287 -0.165 0.000 0.929 194 K CB -0.038 32.281 32.500 -0.303 0.000 0.713 194 K HN 0.177 nan 8.250 nan 0.000 0.439 195 W N 1.315 122.611 121.300 -0.006 0.000 2.358 195 W HA -0.111 4.549 4.660 0.000 0.000 0.303 195 W C 1.955 178.439 176.519 -0.058 0.000 1.208 195 W CA 0.606 57.935 57.345 -0.027 0.000 1.274 195 W CB -0.924 28.512 29.460 -0.040 0.000 1.138 195 W HN 0.123 nan 8.180 nan 0.000 0.515 196 L N 0.084 121.391 121.223 0.140 0.000 2.056 196 L HA -0.160 4.180 4.340 0.000 0.000 0.207 196 L C 2.627 179.517 176.870 0.034 0.000 1.078 196 L CA 1.453 56.319 54.840 0.044 0.000 0.749 196 L CB -1.250 40.811 42.059 0.003 0.000 0.901 196 L HN -0.125 nan 8.230 nan 0.000 0.433 197 A N -0.048 122.789 122.820 0.029 0.000 2.019 197 A HA -0.098 4.222 4.320 0.000 0.000 0.219 197 A C 2.311 179.916 177.584 0.036 0.000 1.164 197 A CA 1.549 53.597 52.037 0.018 0.000 0.644 197 A CB -0.501 18.499 19.000 0.000 0.000 0.805 197 A HN 0.403 nan 8.150 nan 0.000 0.449 198 A N -1.928 120.934 122.820 0.069 0.000 2.238 198 A HA 0.416 4.736 4.320 0.000 0.000 0.208 198 A C 1.737 179.356 177.584 0.059 0.000 1.177 198 A CA 1.168 53.251 52.037 0.078 0.000 0.804 198 A CB -0.828 18.250 19.000 0.130 0.000 0.823 198 A HN 1.841 nan 8.150 nan 0.000 0.482 199 G N -0.878 107.949 108.800 0.045 0.000 2.157 199 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 199 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 199 G C 0.096 175.007 174.900 0.018 0.000 0.979 199 G CA 0.106 45.222 45.100 0.027 0.000 0.650 199 G HN 0.452 nan 8.290 nan 0.000 0.529 200 I N 2.732 123.313 120.570 0.018 0.000 2.471 200 I HA 0.215 4.385 4.170 0.000 0.000 0.286 200 I C -1.324 174.741 176.117 -0.086 0.000 1.079 200 I CA -1.808 59.477 61.300 -0.026 0.000 1.398 200 I CB 1.000 38.966 38.000 -0.057 0.000 1.403 200 I HN -0.063 nan 8.210 nan 0.000 0.530 201 P HA 0.195 nan 4.420 nan 0.000 0.256 201 P C -0.514 176.664 177.300 -0.205 0.000 1.688 201 P CA 0.254 63.316 63.100 -0.063 0.000 1.162 201 P CB -0.289 31.436 31.700 0.042 0.000 1.870 202 I N 2.835 123.186 120.570 -0.364 0.000 2.337 202 I HA 0.169 4.339 4.170 0.000 0.000 0.285 202 I C 0.964 176.951 176.117 -0.218 0.000 1.041 202 I CA -0.439 60.551 61.300 -0.516 0.000 1.199 202 I CB 1.307 38.930 38.000 -0.628 0.000 1.370 202 I HN 0.021 nan 8.210 nan 0.000 0.470 203 D N 4.604 124.928 120.400 -0.126 0.000 2.194 203 D HA 0.072 4.712 4.640 0.000 0.000 0.204 203 D C 0.941 177.068 176.300 -0.288 0.000 0.964 203 D CA 0.731 54.653 54.000 -0.130 0.000 0.846 203 D CB 0.654 41.428 40.800 -0.044 0.000 0.962 203 D HN 0.669 nan 8.370 nan 0.000 0.490 204 G N -0.347 108.144 108.800 -0.516 0.000 2.684 204 G HA2 0.592 4.552 3.960 0.000 0.000 0.290 204 G HA3 0.592 4.552 3.960 0.000 0.000 0.290 204 G C -1.461 173.109 174.900 -0.550 0.000 1.425 204 G CA -0.674 43.916 45.100 -0.850 0.000 0.822 204 G HN -0.021 nan 8.290 nan 0.000 0.482 205 I N 0.866 121.284 120.570 -0.253 0.000 2.406 205 I HA 0.504 4.674 4.170 0.000 0.000 0.290 205 I C 0.592 176.884 176.117 0.292 0.000 0.999 205 I CA -0.779 60.569 61.300 0.080 0.000 1.124 205 I CB 2.150 40.192 38.000 0.070 0.000 1.289 205 I HN 0.574 nan 8.210 nan 0.000 0.441 206 G N 3.132 112.192 108.800 0.433 0.000 2.343 206 G HA2 0.402 4.362 3.960 0.000 0.000 0.319 206 G HA3 0.402 4.362 3.960 0.000 0.000 0.319 206 G C -0.773 174.252 174.900 0.208 0.000 1.126 206 G CA -0.270 45.058 45.100 0.379 0.000 0.889 206 G HN 0.475 nan 8.290 nan 0.000 0.457 207 S N 1.682 117.472 115.700 0.151 0.000 2.498 207 S HA 0.199 4.669 4.470 0.000 0.000 0.324 207 S C 1.286 175.906 174.600 0.034 0.000 1.071 207 S CA -0.594 57.663 58.200 0.094 0.000 1.113 207 S CB 1.013 64.261 63.200 0.080 0.000 0.976 207 S HN 0.674 nan 8.310 nan 0.000 0.462 208 Q N 2.229 122.034 119.800 0.009 0.000 2.045 208 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 208 Q C 0.113 175.958 176.000 -0.258 0.000 0.991 208 Q CA 1.497 57.207 55.803 -0.155 0.000 0.851 208 Q CB -0.313 28.381 28.738 -0.073 0.000 0.911 208 Q HN 0.927 nan 8.270 nan 0.000 0.418 209 T N 0.440 114.929 114.554 -0.109 0.000 4.047 209 T HA -0.126 4.224 4.350 0.000 0.000 0.362 209 T C -0.828 173.796 174.700 -0.127 0.000 0.757 209 T CA 0.251 62.300 62.100 -0.085 0.000 1.975 209 T CB -1.671 67.160 68.868 -0.062 0.000 1.820 209 T HN 0.361 nan 8.240 nan 0.000 0.851 210 H N 1.134 120.262 119.070 0.096 0.000 2.820 210 H HA 0.496 5.052 4.556 0.000 0.000 0.278 210 H C 0.760 176.132 175.328 0.074 0.000 1.142 210 H CA -0.260 55.867 56.048 0.131 0.000 1.346 210 H CB 0.360 30.251 29.762 0.215 0.000 1.438 210 H HN 0.453 nan 8.280 nan 0.000 0.473 211 L N 1.561 122.855 121.223 0.118 0.000 2.334 211 L HA 0.530 4.870 4.340 0.000 0.000 0.270 211 L C 1.269 178.151 176.870 0.020 0.000 1.018 211 L CA -1.061 53.801 54.840 0.036 0.000 0.811 211 L CB 1.672 43.709 42.059 -0.037 0.000 1.271 211 L HN 0.494 nan 8.230 nan 0.000 0.443 212 G N -0.025 108.774 108.800 -0.002 0.000 2.511 212 G HA2 0.597 4.557 3.960 0.000 0.000 0.316 212 G HA3 0.597 4.557 3.960 0.000 0.000 0.316 212 G C -0.534 174.353 174.900 -0.022 0.000 1.210 212 G CA -0.510 44.584 45.100 -0.010 0.000 0.969 212 G HN 0.768 nan 8.290 nan 0.000 0.492 213 A N -1.211 121.599 122.820 -0.016 0.000 2.498 213 A HA 0.520 4.840 4.320 0.000 0.000 0.239 213 A C 1.599 179.170 177.584 -0.020 0.000 1.068 213 A CA 1.173 53.200 52.037 -0.017 0.000 0.766 213 A CB -0.288 18.709 19.000 -0.004 0.000 1.003 213 A HN 2.558 nan 8.150 nan 0.000 0.497 214 G N 0.549 109.335 108.800 -0.024 0.000 2.179 214 G HA2 -0.042 3.918 3.960 0.000 0.000 0.260 214 G HA3 -0.042 3.918 3.960 0.000 0.000 0.260 214 G C 0.989 175.871 174.900 -0.029 0.000 0.977 214 G CA 0.972 46.058 45.100 -0.022 0.000 0.641 214 G HN 2.044 nan 8.290 nan 0.000 0.533 215 A N 0.436 123.232 122.820 -0.039 0.000 2.251 215 A HA 0.570 4.890 4.320 0.000 0.000 0.209 215 A C 2.445 179.999 177.584 -0.050 0.000 1.187 215 A CA 1.506 53.517 52.037 -0.043 0.000 0.823 215 A CB -0.491 18.483 19.000 -0.043 0.000 0.846 215 A HN 1.468 nan 8.150 nan 0.000 0.486 216 G N 0.754 109.518 108.800 -0.060 0.000 2.422 216 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 216 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 216 G C 1.863 176.740 174.900 -0.039 0.000 1.146 216 G CA 1.504 46.565 45.100 -0.065 0.000 0.769 216 G HN 0.813 nan 8.290 nan 0.000 0.547 217 S N 0.750 116.433 115.700 -0.028 0.000 2.447 217 S HA 0.236 4.706 4.470 0.000 0.000 0.233 217 S C 2.355 176.946 174.600 -0.015 0.000 1.006 217 S CA 1.230 59.420 58.200 -0.017 0.000 0.957 217 S CB -0.158 63.035 63.200 -0.013 0.000 0.773 217 S HN 0.543 nan 8.310 nan 0.000 0.507 218 A N 1.103 123.912 122.820 -0.020 0.000 2.123 218 A HA 0.319 4.639 4.320 0.000 0.000 0.214 218 A C 2.149 179.725 177.584 -0.013 0.000 1.152 218 A CA 0.702 52.729 52.037 -0.016 0.000 0.728 218 A CB -0.627 18.358 19.000 -0.024 0.000 0.814 218 A HN 0.421 nan 8.150 nan 0.000 0.464 219 V N 0.069 119.974 119.914 -0.015 0.000 2.407 219 V HA -0.277 3.843 4.120 0.000 0.000 0.248 219 V C 3.028 179.124 176.094 0.004 0.000 1.055 219 V CA 1.819 64.114 62.300 -0.007 0.000 1.049 219 V CB -1.289 30.527 31.823 -0.012 0.000 0.662 219 V HN 0.590 nan 8.190 nan 0.000 0.455 220 A N 0.875 123.697 122.820 0.003 0.000 1.892 220 A HA -0.173 4.147 4.320 0.000 0.000 0.218 220 A C 2.450 180.038 177.584 0.008 0.000 1.188 220 A CA 2.249 54.291 52.037 0.008 0.000 0.631 220 A CB -1.351 17.652 19.000 0.006 0.000 0.822 220 A HN 0.535 nan 8.150 nan 0.000 0.447 221 G N -0.876 107.926 108.800 0.005 0.000 2.422 221 G HA2 0.039 3.999 3.960 0.000 0.000 0.218 221 G HA3 0.039 3.999 3.960 0.000 0.000 0.218 221 G C 1.730 176.635 174.900 0.008 0.000 1.146 221 G CA 1.439 46.542 45.100 0.005 0.000 0.769 221 G HN 0.834 nan 8.290 nan 0.000 0.547 222 A N 0.785 123.611 122.820 0.010 0.000 1.883 222 A HA 0.045 4.365 4.320 0.000 0.000 0.217 222 A C 2.425 180.019 177.584 0.017 0.000 1.186 222 A CA 1.332 53.378 52.037 0.015 0.000 0.624 222 A CB -0.436 18.573 19.000 0.015 0.000 0.822 222 A HN 0.353 nan 8.150 nan 0.000 0.444 223 L N -0.401 120.833 121.223 0.019 0.000 2.083 223 L HA -0.197 4.143 4.340 0.000 0.000 0.209 223 L C 2.292 179.171 176.870 0.015 0.000 1.083 223 L CA 1.197 56.052 54.840 0.024 0.000 0.752 223 L CB -0.771 41.306 42.059 0.030 0.000 0.899 223 L HN 0.377 nan 8.230 nan 0.000 0.433 224 N N 0.556 119.261 118.700 0.009 0.000 2.120 224 N HA -0.148 4.593 4.740 0.000 0.000 0.188 224 N C 1.917 177.425 175.510 -0.003 0.000 1.024 224 N CA 1.613 54.664 53.050 0.002 0.000 0.852 224 N CB -0.311 38.177 38.487 0.001 0.000 1.003 224 N HN 0.300 nan 8.380 nan 0.000 0.424 225 A N 1.262 124.080 122.820 -0.003 0.000 1.902 225 A HA -0.045 4.275 4.320 0.000 0.000 0.217 225 A C 2.359 179.933 177.584 -0.016 0.000 1.181 225 A CA 0.925 52.955 52.037 -0.011 0.000 0.623 225 A CB -0.771 18.224 19.000 -0.008 0.000 0.818 225 A HN 0.228 nan 8.150 nan 0.000 0.443 226 L N -0.771 120.448 121.223 -0.007 0.000 2.191 226 L HA -0.185 4.155 4.340 0.000 0.000 0.212 226 L C 3.002 179.866 176.870 -0.010 0.000 1.103 226 L CA 0.828 55.664 54.840 -0.007 0.000 0.769 226 L CB -0.531 41.537 42.059 0.014 0.000 0.908 226 L HN 0.454 nan 8.230 nan 0.000 0.438 227 A N -0.873 121.943 122.820 -0.006 0.000 2.019 227 A HA -0.177 4.144 4.320 0.000 0.000 0.219 227 A C 2.426 179.998 177.584 -0.019 0.000 1.164 227 A CA 1.835 53.866 52.037 -0.009 0.000 0.644 227 A CB -0.440 18.557 19.000 -0.005 0.000 0.805 227 A HN 0.344 nan 8.150 nan 0.000 0.449 228 S N -0.555 115.130 115.700 -0.025 0.000 2.555 228 S HA 0.158 4.628 4.470 0.000 0.000 0.230 228 S C 1.955 176.530 174.600 -0.042 0.000 0.978 228 S CA 0.615 58.795 58.200 -0.033 0.000 0.934 228 S CB -0.235 62.944 63.200 -0.035 0.000 0.766 228 S HN 0.756 nan 8.310 nan 0.000 0.533 229 A N 0.741 123.535 122.820 -0.043 0.000 2.067 229 A HA 0.335 4.656 4.320 0.000 0.000 0.219 229 A C 1.848 179.404 177.584 -0.046 0.000 1.158 229 A CA 1.222 53.228 52.037 -0.052 0.000 0.661 229 A CB -0.751 18.223 19.000 -0.044 0.000 0.801 229 A HN 0.909 nan 8.150 nan 0.000 0.452 230 G N -1.385 107.392 108.800 -0.038 0.000 2.159 230 G HA2 -0.200 3.760 3.960 0.000 0.000 0.227 230 G HA3 -0.200 3.760 3.960 0.000 0.000 0.227 230 G C 0.476 175.353 174.900 -0.039 0.000 0.986 230 G CA 0.798 45.877 45.100 -0.035 0.000 0.651 230 G HN 1.443 nan 8.290 nan 0.000 0.523 231 T N -1.665 112.860 114.554 -0.048 0.000 2.868 231 T HA 0.529 4.879 4.350 0.000 0.000 0.292 231 T C 1.384 176.051 174.700 -0.055 0.000 1.028 231 T CA 0.594 62.654 62.100 -0.068 0.000 1.059 231 T CB 1.935 70.741 68.868 -0.103 0.000 0.991 231 T HN 0.402 nan 8.240 nan 0.000 0.531 232 K N 1.125 121.491 120.400 -0.057 0.000 2.103 232 K HA -0.122 4.198 4.320 0.000 0.000 0.207 232 K C 0.813 177.402 176.600 -0.019 0.000 1.048 232 K CA 1.555 57.824 56.287 -0.029 0.000 0.930 232 K CB 0.012 32.501 32.500 -0.018 0.000 0.716 232 K HN 0.917 nan 8.250 nan 0.000 0.444 233 E N -0.535 119.635 120.200 -0.051 0.000 2.454 233 E HA 0.411 4.761 4.350 0.000 0.000 0.279 233 E C -0.705 175.864 176.600 -0.051 0.000 1.029 233 E CA -1.106 55.289 56.400 -0.009 0.000 0.831 233 E CB 1.247 30.997 29.700 0.083 0.000 1.405 233 E HN 0.199 nan 8.360 nan 0.000 0.463 234 I N -2.956 117.652 120.570 0.064 0.000 3.095 234 I HA 0.939 5.109 4.170 0.000 0.000 0.310 234 I C -1.494 174.789 176.117 0.277 0.000 1.196 234 I CA -1.204 60.175 61.300 0.132 0.000 0.985 234 I CB 2.237 40.289 38.000 0.087 0.000 1.250 234 I HN 0.792 nan 8.210 nan 0.000 0.446 235 A N 3.298 126.328 122.820 0.350 0.000 2.604 235 A HA 0.723 5.043 4.320 0.000 0.000 0.295 235 A C -1.327 176.385 177.584 0.214 0.000 1.067 235 A CA -0.556 51.658 52.037 0.294 0.000 0.683 235 A CB 1.486 20.719 19.000 0.387 0.000 1.281 235 A HN 0.707 nan 8.150 nan 0.000 0.407 236 I N 2.454 123.119 120.570 0.159 0.000 2.301 236 I HA 0.211 4.381 4.170 0.000 0.000 0.292 236 I C 1.530 177.718 176.117 0.118 0.000 1.046 236 I CA 0.205 61.570 61.300 0.109 0.000 1.282 236 I CB 1.574 39.626 38.000 0.086 0.000 1.409 236 I HN 0.912 nan 8.210 nan 0.000 0.484 237 T N 1.046 115.639 114.554 0.064 0.000 3.040 237 T HA 0.165 4.515 4.350 0.000 0.000 0.252 237 T C 0.729 175.436 174.700 0.011 0.000 1.064 237 T CA 0.245 62.368 62.100 0.039 0.000 1.110 237 T CB 0.107 68.966 68.868 -0.015 0.000 0.921 237 T HN 0.585 nan 8.240 nan 0.000 0.480 238 E N 1.085 121.211 120.200 -0.124 0.000 4.230 238 E HA 0.326 4.676 4.350 0.000 0.000 0.216 238 E C -1.282 175.177 176.600 -0.235 0.000 1.132 238 E CA -0.504 55.779 56.400 -0.196 0.000 1.404 238 E CB 0.775 29.963 29.700 -0.852 0.000 1.183 238 E HN 0.198 nan 8.360 nan 0.000 0.431 239 L N 2.955 124.188 121.223 0.017 0.000 2.462 239 L HA 0.170 4.510 4.340 0.000 0.000 0.272 239 L C -0.690 176.312 176.870 0.220 0.000 1.166 239 L CA 0.618 55.494 54.840 0.059 0.000 0.880 239 L CB 0.075 42.203 42.059 0.115 0.000 1.142 239 L HN 0.222 nan 8.230 nan 0.000 0.473 240 D N 4.213 124.728 120.400 0.191 0.000 2.769 240 D HA 0.473 5.113 4.640 0.000 0.000 0.219 240 D C -1.071 175.305 176.300 0.127 0.000 1.245 240 D CA -0.350 53.829 54.000 0.297 0.000 0.801 240 D CB 0.523 41.619 40.800 0.492 0.000 1.598 240 D HN 0.382 nan 8.370 nan 0.000 0.485 241 I N 0.767 121.367 120.570 0.049 0.000 2.468 241 I HA 0.592 4.763 4.170 0.000 0.000 0.285 241 I C 0.148 176.292 176.117 0.044 0.000 1.039 241 I CA -1.357 59.911 61.300 -0.053 0.000 1.074 241 I CB 1.999 39.802 38.000 -0.329 0.000 1.228 241 I HN 0.690 nan 8.210 nan 0.000 0.436 242 A N 4.386 127.228 122.820 0.037 0.000 2.561 242 A HA 0.418 4.739 4.320 0.000 0.000 0.251 242 A C 1.362 178.970 177.584 0.040 0.000 1.062 242 A CA 1.143 53.203 52.037 0.037 0.000 0.761 242 A CB -0.478 18.527 19.000 0.009 0.000 0.986 242 A HN 1.375 nan 8.150 nan 0.000 0.510 243 G N 1.701 110.537 108.800 0.060 0.000 2.268 243 G HA2 0.109 4.069 3.960 0.000 0.000 0.240 243 G HA3 0.109 4.069 3.960 0.000 0.000 0.240 243 G C 1.141 176.101 174.900 0.100 0.000 1.010 243 G CA 1.024 46.160 45.100 0.060 0.000 0.618 243 G HN 2.650 nan 8.290 nan 0.000 0.516 244 A N -0.848 122.069 122.820 0.161 0.000 2.704 244 A HA 0.134 4.454 4.320 0.000 0.000 0.299 244 A C 1.460 179.197 177.584 0.256 0.000 1.507 244 A CA 2.012 54.239 52.037 0.318 0.000 0.776 244 A CB -2.097 17.084 19.000 0.302 0.000 1.027 244 A HN 2.595 nan 8.150 nan 0.000 0.475 245 S N -0.623 115.170 115.700 0.156 0.000 2.572 245 S HA 0.458 4.928 4.470 0.000 0.000 0.279 245 S C 1.281 175.972 174.600 0.151 0.000 1.341 245 S CA 0.278 58.543 58.200 0.109 0.000 1.043 245 S CB 1.331 64.565 63.200 0.056 0.000 0.887 245 S HN 0.961 nan 8.310 nan 0.000 0.516 246 S N 2.345 118.103 115.700 0.096 0.000 2.368 246 S HA -0.095 4.375 4.470 0.000 0.000 0.225 246 S C 2.003 176.649 174.600 0.076 0.000 1.030 246 S CA 1.678 59.928 58.200 0.084 0.000 0.999 246 S CB -0.870 62.350 63.200 0.034 0.000 0.844 246 S HN 0.892 nan 8.310 nan 0.000 0.459 247 T N 2.307 116.890 114.554 0.048 0.000 2.684 247 T HA -0.136 4.214 4.350 0.000 0.000 0.267 247 T C 1.500 176.214 174.700 0.023 0.000 1.036 247 T CA 1.441 63.558 62.100 0.028 0.000 1.148 247 T CB -0.524 68.353 68.868 0.015 0.000 0.863 247 T HN 0.329 nan 8.240 nan 0.000 0.436 248 D N -0.121 120.288 120.400 0.015 0.000 2.084 248 D HA -0.076 4.564 4.640 0.000 0.000 0.194 248 D C 1.970 178.230 176.300 -0.067 0.000 0.990 248 D CA 1.241 55.214 54.000 -0.045 0.000 0.826 248 D CB -0.331 40.413 40.800 -0.094 0.000 0.971 248 D HN 0.386 nan 8.370 nan 0.000 0.453 249 Y N 0.870 121.164 120.300 -0.010 0.000 2.181 249 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 249 Y C 2.506 178.377 175.900 -0.048 0.000 1.146 249 Y CA 0.520 58.606 58.100 -0.024 0.000 1.164 249 Y CB -0.430 38.015 38.460 -0.025 0.000 0.982 249 Y HN -0.176 nan 8.280 nan 0.000 0.515 250 V N 0.045 120.025 119.914 0.109 0.000 2.427 250 V HA -0.308 3.813 4.120 0.000 0.000 0.248 250 V C 1.733 177.837 176.094 0.017 0.000 1.051 250 V CA 2.092 64.414 62.300 0.036 0.000 1.048 250 V CB -0.680 31.152 31.823 0.016 0.000 0.666 250 V HN 0.474 nan 8.190 nan 0.000 0.456 251 N N -0.157 118.549 118.700 0.010 0.000 2.104 251 N HA -0.162 4.578 4.740 0.000 0.000 0.190 251 N C 1.728 177.235 175.510 -0.005 0.000 1.024 251 N CA 1.388 54.436 53.050 -0.003 0.000 0.853 251 N CB -0.135 38.344 38.487 -0.013 0.000 1.008 251 N HN 0.307 nan 8.380 nan 0.000 0.424 252 V N 0.501 120.406 119.914 -0.015 0.000 2.379 252 V HA -0.145 3.975 4.120 0.000 0.000 0.245 252 V C 2.205 178.307 176.094 0.014 0.000 1.044 252 V CA 1.131 63.423 62.300 -0.014 0.000 1.036 252 V CB -0.307 31.482 31.823 -0.056 0.000 0.664 252 V HN 0.139 nan 8.190 nan 0.000 0.453 253 V N 0.745 120.665 119.914 0.009 0.000 2.343 253 V HA -0.241 3.879 4.120 0.000 0.000 0.247 253 V C 2.332 178.467 176.094 0.067 0.000 1.051 253 V CA 2.128 64.419 62.300 -0.015 0.000 1.036 253 V CB -0.819 30.948 31.823 -0.094 0.000 0.654 253 V HN 0.560 nan 8.190 nan 0.000 0.451 254 N N 0.311 119.031 118.700 0.033 0.000 2.244 254 N HA -0.076 4.664 4.740 0.000 0.000 0.183 254 N C 1.865 177.397 175.510 0.036 0.000 1.016 254 N CA 1.469 54.536 53.050 0.029 0.000 0.866 254 N CB -0.447 38.045 38.487 0.008 0.000 0.980 254 N HN 0.491 nan 8.380 nan 0.000 0.430 255 A N 0.320 123.161 122.820 0.035 0.000 1.883 255 A HA -0.186 4.134 4.320 0.000 0.000 0.217 255 A C 2.702 180.316 177.584 0.050 0.000 1.186 255 A CA 1.587 53.644 52.037 0.033 0.000 0.624 255 A CB -1.227 17.788 19.000 0.024 0.000 0.822 255 A HN 0.480 nan 8.150 nan 0.000 0.444 256 c N -1.243 117.411 118.600 0.090 0.000 2.476 256 c HA 0.010 4.580 4.570 0.000 0.000 0.278 256 c C 2.481 176.615 174.090 0.073 0.000 1.274 256 c CA 1.079 57.479 56.329 0.119 0.000 1.713 256 c CB -1.439 41.218 42.510 0.245 0.000 2.039 256 c HN 0.585 nan 8.230 nan 0.000 0.484 257 L N 2.159 123.441 121.223 0.098 0.000 2.043 257 L HA -0.118 4.222 4.340 0.000 0.000 0.212 257 L C 1.755 178.607 176.870 -0.031 0.000 1.075 257 L CA 2.069 56.901 54.840 -0.013 0.000 0.752 257 L CB -0.772 41.290 42.059 0.004 0.000 0.891 257 L HN 0.426 nan 8.230 nan 0.000 0.432 258 N N -0.619 118.080 118.700 -0.002 0.000 2.370 258 N HA 0.012 4.752 4.740 0.000 0.000 0.198 258 N C -0.076 175.432 175.510 -0.003 0.000 1.156 258 N CA 0.120 53.168 53.050 -0.003 0.000 0.839 258 N CB 0.126 38.615 38.487 0.003 0.000 0.989 258 N HN 0.388 nan 8.380 nan 0.000 0.468 259 Q N 0.184 119.982 119.800 -0.004 0.000 2.327 259 Q HA 0.574 4.914 4.340 0.000 0.000 0.270 259 Q C 0.381 176.374 176.000 -0.011 0.000 1.022 259 Q CA -0.599 55.203 55.803 -0.001 0.000 0.773 259 Q CB 1.480 30.225 28.738 0.012 0.000 1.251 259 Q HN 0.062 nan 8.270 nan 0.000 0.457 260 A N 4.825 127.638 122.820 -0.012 0.000 1.917 260 A HA -0.210 4.111 4.320 0.000 0.000 0.219 260 A C 1.400 178.978 177.584 -0.009 0.000 1.182 260 A CA 1.818 53.846 52.037 -0.015 0.000 0.633 260 A CB -0.288 18.706 19.000 -0.010 0.000 0.819 260 A HN 0.810 nan 8.150 nan 0.000 0.448 261 K N -1.444 118.958 120.400 0.003 0.000 2.365 261 K HA -0.022 4.298 4.320 0.000 0.000 0.199 261 K C 0.523 177.144 176.600 0.036 0.000 1.045 261 K CA 0.334 56.631 56.287 0.017 0.000 0.962 261 K CB -0.389 32.119 32.500 0.013 0.000 0.759 261 K HN 0.455 nan 8.250 nan 0.000 0.469 262 c N 2.380 120.996 118.600 0.026 0.000 2.520 262 c HA 0.097 4.667 4.570 0.000 0.000 0.369 262 c C 1.954 176.041 174.090 -0.006 0.000 1.244 262 c CA -0.787 55.568 56.329 0.043 0.000 1.677 262 c CB -0.723 41.816 42.510 0.048 0.000 2.324 262 c HN 0.350 nan 8.230 nan 0.000 0.557 263 V N 4.768 124.696 119.914 0.024 0.000 3.406 263 V HA 0.520 4.640 4.120 0.000 0.000 0.263 263 V C 1.007 176.911 176.094 -0.318 0.000 1.172 263 V CA 1.086 63.343 62.300 -0.072 0.000 1.140 263 V CB -1.023 30.850 31.823 0.083 0.000 0.784 263 V HN 1.178 nan 8.190 nan 0.000 0.467 264 G N -0.723 107.920 108.800 -0.262 0.000 2.322 264 G HA2 0.547 4.507 3.960 0.000 0.000 0.295 264 G HA3 0.547 4.507 3.960 0.000 0.000 0.295 264 G C -1.826 173.042 174.900 -0.054 0.000 1.369 264 G CA -0.685 44.144 45.100 -0.452 0.000 0.821 264 G HN 0.171 nan 8.290 nan 0.000 0.536 265 I N 0.311 120.919 120.570 0.062 0.000 2.582 265 I HA 0.514 4.685 4.170 0.000 0.000 0.292 265 I C -0.489 175.803 176.117 0.292 0.000 1.066 265 I CA -0.707 60.687 61.300 0.157 0.000 1.053 265 I CB 2.798 40.810 38.000 0.020 0.000 1.241 265 I HN 0.382 nan 8.210 nan 0.000 0.421 266 T N 4.975 119.691 114.554 0.269 0.000 2.786 266 T HA 0.400 4.750 4.350 0.000 0.000 0.283 266 T C -0.298 174.521 174.700 0.198 0.000 0.992 266 T CA -0.428 61.813 62.100 0.236 0.000 0.954 266 T CB 1.604 70.585 68.868 0.188 0.000 0.934 266 T HN 0.144 nan 8.240 nan 0.000 0.440 267 V N 3.832 123.848 119.914 0.170 0.000 2.498 267 V HA 0.201 4.321 4.120 0.000 0.000 0.279 267 V C 0.325 176.505 176.094 0.144 0.000 1.048 267 V CA -0.865 61.555 62.300 0.200 0.000 0.967 267 V CB 1.088 33.047 31.823 0.228 0.000 0.988 267 V HN 0.888 nan 8.190 nan 0.000 0.473 268 W N 6.111 127.423 121.300 0.020 0.000 1.371 268 W HA 0.473 5.133 4.660 0.000 0.000 0.482 268 W C 0.611 177.135 176.519 0.010 0.000 0.640 268 W CA 0.789 58.122 57.345 -0.020 0.000 2.164 268 W CB 0.102 29.573 29.460 0.019 0.000 1.613 268 W HN 0.891 nan 8.180 nan 0.000 0.212 269 G N 0.213 108.857 108.800 -0.260 0.000 2.362 269 G HA2 -0.098 3.862 3.960 0.000 0.000 0.656 269 G HA3 -0.098 3.862 3.960 0.000 0.000 0.656 269 G C -0.683 174.113 174.900 -0.173 0.000 1.376 269 G CA -0.633 44.329 45.100 -0.230 0.000 0.971 269 G HN 0.061 nan 8.290 nan 0.000 0.636 270 V N 0.578 120.384 119.914 -0.180 0.000 2.602 270 V HA 0.636 4.756 4.120 0.000 0.000 0.235 270 V C 1.717 177.812 176.094 0.002 0.000 1.087 270 V CA 2.109 64.313 62.300 -0.160 0.000 1.117 270 V CB -0.207 31.448 31.823 -0.280 0.000 0.820 270 V HN 1.897 nan 8.190 nan 0.000 0.490 271 A N -0.258 122.507 122.820 -0.092 0.000 2.337 271 A HA 0.443 4.764 4.320 0.000 0.000 0.329 271 A C 0.652 178.159 177.584 -0.128 0.000 1.146 271 A CA -0.359 51.570 52.037 -0.180 0.000 0.800 271 A CB 0.771 19.316 19.000 -0.759 0.000 1.220 271 A HN 0.331 nan 8.150 nan 0.000 0.472 272 D N 2.266 122.622 120.400 -0.073 0.000 2.191 272 D HA -0.181 4.460 4.640 0.000 0.000 0.190 272 D C -0.635 175.658 176.300 -0.011 0.000 1.007 272 D CA 2.467 56.460 54.000 -0.011 0.000 0.865 272 D CB -1.182 39.613 40.800 -0.008 0.000 0.929 272 D HN 0.503 nan 8.370 nan 0.000 0.447 273 P HA -0.117 nan 4.420 nan 0.000 0.219 273 P C 0.526 177.865 177.300 0.065 0.000 1.146 273 P CA 1.276 64.380 63.100 0.006 0.000 0.808 273 P CB 0.064 31.766 31.700 0.003 0.000 0.779 274 D N -0.656 119.774 120.400 0.050 0.000 2.339 274 D HA 0.030 4.670 4.640 0.000 0.000 0.217 274 D C 0.746 177.118 176.300 0.119 0.000 1.050 274 D CA 0.311 54.368 54.000 0.096 0.000 0.856 274 D CB 0.095 40.932 40.800 0.063 0.000 0.922 274 D HN 0.130 nan 8.370 nan 0.000 0.518 275 S N 1.000 116.786 115.700 0.143 0.000 2.565 275 S HA 0.062 4.532 4.470 0.000 0.000 0.276 275 S C 1.274 176.077 174.600 0.338 0.000 1.326 275 S CA -0.849 57.507 58.200 0.261 0.000 1.045 275 S CB 0.624 63.969 63.200 0.242 0.000 0.918 275 S HN 0.340 nan 8.310 nan 0.000 0.505 276 W N 5.398 126.787 121.300 0.148 0.000 2.699 276 W HA 0.142 4.802 4.660 0.000 0.000 0.249 276 W C 0.353 176.922 176.519 0.083 0.000 1.280 276 W CA 0.013 57.437 57.345 0.132 0.000 1.345 276 W CB -0.829 28.747 29.460 0.193 0.000 1.128 276 W HN 0.685 nan 8.180 nan 0.000 0.642 277 R N 1.199 121.635 120.500 -0.107 0.000 2.727 277 R HA 0.072 4.412 4.340 0.000 0.000 0.410 277 R C 1.934 178.211 176.300 -0.038 0.000 1.101 277 R CA 0.549 56.492 56.100 -0.261 0.000 1.045 277 R CB 0.197 30.287 30.300 -0.349 0.000 1.380 277 R HN 0.080 nan 8.270 nan 0.000 0.587 278 S N 0.037 115.753 115.700 0.027 0.000 2.407 278 S HA -0.255 4.215 4.470 0.000 0.000 0.235 278 S C 1.994 176.604 174.600 0.017 0.000 1.036 278 S CA 1.858 60.085 58.200 0.044 0.000 1.013 278 S CB -0.265 62.968 63.200 0.055 0.000 0.820 278 S HN 0.413 nan 8.310 nan 0.000 0.476 279 S N 2.013 117.707 115.700 -0.009 0.000 2.469 279 S HA -0.054 4.417 4.470 0.000 0.000 0.238 279 S C 1.759 176.353 174.600 -0.010 0.000 0.998 279 S CA 0.923 59.116 58.200 -0.012 0.000 0.957 279 S CB -0.800 62.383 63.200 -0.028 0.000 0.764 279 S HN 0.847 nan 8.310 nan 0.000 0.514 280 S N 0.145 115.839 115.700 -0.010 0.000 2.556 280 S HA 0.291 4.761 4.470 0.000 0.000 0.216 280 S C 0.470 175.091 174.600 0.035 0.000 0.970 280 S CA 0.052 58.254 58.200 0.003 0.000 0.912 280 S CB -0.570 62.622 63.200 -0.014 0.000 0.790 280 S HN 0.365 nan 8.310 nan 0.000 0.504 281 S N 3.304 119.030 115.700 0.043 0.000 3.336 281 S HA -0.059 4.411 4.470 0.000 0.000 0.362 281 S C -1.792 172.869 174.600 0.102 0.000 0.941 281 S CA 0.831 59.067 58.200 0.061 0.000 1.297 281 S CB -0.878 62.348 63.200 0.042 0.000 0.915 281 S HN 0.693 nan 8.310 nan 0.000 0.527 282 P HA 0.273 nan 4.420 nan 0.000 0.262 282 P C 0.200 177.692 177.300 0.319 0.000 1.304 282 P CA 0.044 63.271 63.100 0.213 0.000 0.859 282 P CB 0.288 32.110 31.700 0.203 0.000 1.310 283 L N -0.933 120.437 121.223 0.244 0.000 2.347 283 L HA 0.400 4.741 4.340 0.000 0.000 0.268 283 L C 1.933 178.866 176.870 0.104 0.000 1.019 283 L CA -1.126 53.852 54.840 0.231 0.000 0.806 283 L CB 0.781 42.953 42.059 0.188 0.000 1.339 283 L HN -0.280 nan 8.230 nan 0.000 0.463 284 L N -0.412 120.859 121.223 0.081 0.000 2.446 284 L HA 0.155 4.495 4.340 0.000 0.000 0.219 284 L C -0.414 176.367 176.870 -0.148 0.000 1.116 284 L CA 0.560 55.370 54.840 -0.051 0.000 0.844 284 L CB 0.049 42.144 42.059 0.059 0.000 0.970 284 L HN 0.249 nan 8.230 nan 0.000 0.457 285 F N -0.030 119.903 119.950 -0.029 0.000 2.532 285 F HA 0.280 4.807 4.527 0.000 0.000 0.321 285 F C 0.385 176.102 175.800 -0.139 0.000 1.089 285 F CA -1.755 56.191 58.000 -0.090 0.000 0.926 285 F CB 1.170 40.113 39.000 -0.095 0.000 1.168 285 F HN -0.089 nan 8.300 nan 0.000 0.459 286 D N 0.418 120.822 120.400 0.008 0.000 2.469 286 D HA 0.246 4.886 4.640 0.000 0.000 0.278 286 D C 1.490 177.690 176.300 -0.167 0.000 1.231 286 D CA -0.379 53.586 54.000 -0.058 0.000 1.075 286 D CB -0.098 40.682 40.800 -0.032 0.000 1.121 286 D HN 0.580 nan 8.370 nan 0.000 0.571 287 G N -1.259 107.477 108.800 -0.107 0.000 2.498 287 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 287 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 287 G C 0.943 175.835 174.900 -0.013 0.000 1.119 287 G CA 0.214 45.252 45.100 -0.103 0.000 0.766 287 G HN 0.455 nan 8.290 nan 0.000 0.552 288 N N -0.227 118.494 118.700 0.035 0.000 2.270 288 N HA 0.070 4.810 4.740 0.000 0.000 0.198 288 N C -0.404 175.277 175.510 0.284 0.000 1.117 288 N CA -0.365 52.783 53.050 0.163 0.000 0.845 288 N CB 0.169 38.714 38.487 0.096 0.000 0.980 288 N HN 0.330 nan 8.380 nan 0.000 0.486 289 Y N -0.527 119.816 120.300 0.071 0.000 3.589 289 Y HA -0.267 4.283 4.550 0.000 0.000 0.218 289 Y C -0.185 175.840 175.900 0.208 0.000 1.234 289 Y CA 0.120 58.280 58.100 0.100 0.000 1.576 289 Y CB -2.456 36.000 38.460 -0.006 0.000 1.487 289 Y HN 0.100 nan 8.280 nan 0.000 0.616 290 N N 0.411 119.258 118.700 0.245 0.000 2.370 290 N HA 0.426 5.166 4.740 0.000 0.000 0.303 290 N C -2.726 172.768 175.510 -0.027 0.000 1.103 290 N CA -2.107 51.039 53.050 0.159 0.000 0.848 290 N CB 1.561 40.080 38.487 0.054 0.000 1.235 290 N HN -0.203 nan 8.380 nan 0.000 0.496 291 P HA 0.079 nan 4.420 nan 0.000 0.267 291 P C -0.135 176.925 177.300 -0.400 0.000 1.205 291 P CA 0.295 62.889 63.100 -0.844 0.000 0.765 291 P CB 0.806 32.041 31.700 -0.775 0.000 0.828 292 K N 1.957 122.137 120.400 -0.366 0.000 2.179 292 K HA 0.471 4.791 4.320 0.000 0.000 0.238 292 K C 1.548 178.079 176.600 -0.115 0.000 1.033 292 K CA -0.537 55.647 56.287 -0.171 0.000 0.926 292 K CB 0.284 32.709 32.500 -0.125 0.000 1.151 292 K HN 0.268 nan 8.250 nan 0.000 0.492 293 A N 0.858 123.639 122.820 -0.064 0.000 1.883 293 A HA -0.205 4.115 4.320 0.000 0.000 0.217 293 A C 2.209 179.766 177.584 -0.045 0.000 1.186 293 A CA 2.294 54.307 52.037 -0.039 0.000 0.624 293 A CB -1.124 17.866 19.000 -0.017 0.000 0.822 293 A HN 0.766 nan 8.150 nan 0.000 0.444 294 A N -1.676 121.110 122.820 -0.057 0.000 1.978 294 A HA -0.166 4.154 4.320 0.000 0.000 0.220 294 A C 2.120 179.597 177.584 -0.178 0.000 1.170 294 A CA 1.782 53.764 52.037 -0.091 0.000 0.636 294 A CB -0.792 18.137 19.000 -0.118 0.000 0.810 294 A HN 0.758 nan 8.150 nan 0.000 0.448 295 Y N 1.330 121.446 120.300 -0.306 0.000 2.145 295 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 295 Y C 2.237 178.004 175.900 -0.221 0.000 1.145 295 Y CA 2.139 60.042 58.100 -0.328 0.000 1.148 295 Y CB -0.175 37.990 38.460 -0.492 0.000 0.981 295 Y HN 0.341 nan 8.280 nan 0.000 0.507 296 N N 0.399 119.103 118.700 0.007 0.000 2.188 296 N HA -0.147 4.593 4.740 0.000 0.000 0.184 296 N C 1.991 177.453 175.510 -0.080 0.000 1.018 296 N CA 1.287 54.330 53.050 -0.011 0.000 0.858 296 N CB -0.736 37.759 38.487 0.012 0.000 0.989 296 N HN 0.502 nan 8.380 nan 0.000 0.426 297 A N 1.617 124.389 122.820 -0.080 0.000 1.883 297 A HA -0.101 4.219 4.320 0.000 0.000 0.217 297 A C 2.336 179.860 177.584 -0.100 0.000 1.186 297 A CA 1.028 53.026 52.037 -0.065 0.000 0.624 297 A CB -0.741 18.238 19.000 -0.036 0.000 0.822 297 A HN 0.206 nan 8.150 nan 0.000 0.444 298 I N -0.331 120.135 120.570 -0.173 0.000 2.226 298 I HA -0.292 3.879 4.170 0.000 0.000 0.245 298 I C 2.973 178.955 176.117 -0.225 0.000 1.100 298 I CA 1.074 62.243 61.300 -0.218 0.000 1.374 298 I CB -0.375 37.422 38.000 -0.338 0.000 1.057 298 I HN 0.374 nan 8.210 nan 0.000 0.413 299 A N 0.921 123.574 122.820 -0.278 0.000 1.933 299 A HA -0.233 4.087 4.320 0.000 0.000 0.218 299 A C 1.945 179.479 177.584 -0.083 0.000 1.175 299 A CA 2.179 54.099 52.037 -0.195 0.000 0.628 299 A CB -0.974 17.925 19.000 -0.170 0.000 0.814 299 A HN 0.545 nan 8.150 nan 0.000 0.444 300 N N -0.423 118.236 118.700 -0.068 0.000 2.463 300 N HA 0.170 4.910 4.740 0.000 0.000 0.181 300 N C 1.444 176.943 175.510 -0.018 0.000 1.078 300 N CA 0.537 53.570 53.050 -0.029 0.000 0.902 300 N CB -0.041 38.432 38.487 -0.022 0.000 0.970 300 N HN 0.483 nan 8.380 nan 0.000 0.451 301 A N 0.350 123.148 122.820 -0.037 0.000 2.218 301 A HA 0.197 4.517 4.320 0.000 0.000 0.209 301 A C 0.767 178.338 177.584 -0.021 0.000 1.168 301 A CA 0.292 52.312 52.037 -0.027 0.000 0.804 301 A CB 0.096 19.071 19.000 -0.041 0.000 0.834 301 A HN 0.087 nan 8.150 nan 0.000 0.482 302 L N 0.000 121.221 121.223 -0.004 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.881 54.840 0.069 0.000 0.813 302 L CB 0.000 42.092 42.059 0.055 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502