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 1yvg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PITINNFRYS DPVNNDTIIM MEPPYCKGLD IYYKAFKITD RIWIVPERYE DATA SEQUENCE FGTKPEDFNP PSSXXXXASE YYDPNYLRTD SDKDRFLQTM VKLFNRIKNN DATA SEQUENCE VAGEALLDKI INAIPYLGNS YSLLDKFDTN SNSVSFNLLE QDPSGATTKS DATA SEQUENCE AMLTNLIIFG PGPVLNKNEV RGIVLRVDNK NYFPCRDGFG SIMQMAFCPE DATA SEQUENCE YVPTFDNXXX XXXXXXXXXS KYFQDPALLL MHELIHVLHG LYGMQVSSHE DATA SEQUENCE IXXXXXXXXX XXXXPISAEE LFTFGGQDAN LISIDIKNDL YEKTLNDYKA DATA SEQUENCE IANKLSQVTS CNDPNIDIDS YKQIYQQKYQ FDKDSNGQYI VNEDKFQILY DATA SEQUENCE NSIMYGFTEI ELGKKFNIKT RLSYFSMNHD PVKIPNLLDD TIYNDTEGFN DATA SEQUENCE IESKDLKSEY KGQNMRVNTN AFRNVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.294 177.300 -0.010 0.000 1.155 1 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 1 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 2 I N 0.496 121.064 120.570 -0.004 0.000 2.365 2 I HA 0.366 4.536 4.170 0.000 0.000 0.291 2 I C -0.181 175.931 176.117 -0.009 0.000 1.004 2 I CA -0.055 61.243 61.300 -0.003 0.000 1.311 2 I CB 1.427 39.436 38.000 0.015 0.000 1.401 2 I HN 0.176 nan 8.210 nan 0.000 0.491 3 T N 7.136 121.675 114.554 -0.025 0.000 2.795 3 T HA 0.519 4.869 4.350 0.000 0.000 0.282 3 T C 0.088 174.755 174.700 -0.056 0.000 0.980 3 T CA -0.309 61.767 62.100 -0.040 0.000 1.012 3 T CB 0.997 69.835 68.868 -0.049 0.000 0.936 3 T HN 0.296 nan 8.240 nan 0.000 0.457 4 I N 4.288 124.819 120.570 -0.065 0.000 2.388 4 I HA 0.217 4.387 4.170 0.000 0.000 0.281 4 I C 0.294 176.298 176.117 -0.188 0.000 1.046 4 I CA -0.927 60.313 61.300 -0.100 0.000 1.187 4 I CB 0.512 38.490 38.000 -0.037 0.000 1.351 4 I HN 0.542 nan 8.210 nan 0.000 0.472 5 N N 4.506 123.063 118.700 -0.238 0.000 2.305 5 N HA 0.004 4.744 4.740 0.000 0.000 0.232 5 N C -0.355 174.696 175.510 -0.766 0.000 1.274 5 N CA 0.572 53.395 53.050 -0.377 0.000 0.870 5 N CB 0.449 38.789 38.487 -0.246 0.000 1.105 5 N HN 0.512 nan 8.380 nan 0.000 0.436 6 N N -0.529 117.704 118.700 -0.780 0.000 2.292 6 N HA 0.694 5.434 4.740 0.000 0.000 0.303 6 N C -1.441 173.561 175.510 -0.846 0.000 1.140 6 N CA -0.457 52.111 53.050 -0.803 0.000 0.788 6 N CB 1.171 39.462 38.487 -0.327 0.000 1.361 6 N HN 0.380 nan 8.380 nan 0.000 0.489 7 F N -1.890 118.055 119.950 -0.008 0.000 2.714 7 F HA 0.452 4.979 4.527 0.000 0.000 0.313 7 F C -0.796 174.984 175.800 -0.034 0.000 1.104 7 F CA -1.054 56.958 58.000 0.020 0.000 1.005 7 F CB 0.476 39.550 39.000 0.124 0.000 1.268 7 F HN 0.131 nan 8.300 nan 0.000 0.449 8 R N 0.767 121.418 120.500 0.250 0.000 2.457 8 R HA 0.421 4.761 4.340 0.000 0.000 0.284 8 R C 0.388 176.777 176.300 0.149 0.000 1.024 8 R CA -0.777 55.419 56.100 0.160 0.000 1.025 8 R CB 0.364 30.740 30.300 0.127 0.000 1.063 8 R HN 0.786 nan 8.270 nan 0.000 0.493 9 Y N 1.199 121.496 120.300 -0.004 0.000 2.465 9 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 9 Y C 1.683 177.692 175.900 0.182 0.000 1.150 9 Y CA 2.211 60.332 58.100 0.034 0.000 1.293 9 Y CB 0.208 38.676 38.460 0.014 0.000 0.977 9 Y HN 0.686 nan 8.280 nan 0.000 0.556 10 S N -1.898 113.874 115.700 0.119 0.000 2.503 10 S HA 0.029 4.499 4.470 0.000 0.000 0.217 10 S C 0.337 174.966 174.600 0.049 0.000 0.999 10 S CA -0.033 58.209 58.200 0.070 0.000 0.914 10 S CB -0.331 62.931 63.200 0.102 0.000 0.782 10 S HN 0.257 nan 8.310 nan 0.000 0.520 11 D N 4.547 125.004 120.400 0.094 0.000 2.548 11 D HA 0.191 4.831 4.640 0.000 0.000 0.231 11 D C -2.030 174.301 176.300 0.051 0.000 1.142 11 D CA -0.572 53.489 54.000 0.102 0.000 0.866 11 D CB 0.368 41.278 40.800 0.183 0.000 1.190 11 D HN 0.293 nan 8.370 nan 0.000 0.469 12 P HA 0.057 nan 4.420 nan 0.000 0.276 12 P C -0.407 176.882 177.300 -0.018 0.000 1.252 12 P CA -0.537 62.561 63.100 -0.003 0.000 0.802 12 P CB 0.678 32.381 31.700 0.005 0.000 1.035 13 V N 2.165 122.048 119.914 -0.052 0.000 2.843 13 V HA -0.033 4.087 4.120 0.000 0.000 0.305 13 V C 1.362 177.443 176.094 -0.022 0.000 1.065 13 V CA 0.759 63.020 62.300 -0.066 0.000 1.116 13 V CB -0.115 31.656 31.823 -0.086 0.000 0.968 13 V HN 0.797 nan 8.190 nan 0.000 0.487 14 N N 0.960 119.659 118.700 -0.002 0.000 2.116 14 N HA 0.115 4.855 4.740 0.000 0.000 0.230 14 N C 0.270 175.800 175.510 0.034 0.000 1.326 14 N CA 0.008 53.072 53.050 0.022 0.000 0.867 14 N CB -0.296 38.217 38.487 0.044 0.000 1.174 14 N HN 0.696 nan 8.380 nan 0.000 0.506 15 N N -0.853 117.868 118.700 0.035 0.000 2.753 15 N HA -0.253 4.487 4.740 0.000 0.000 0.251 15 N C -0.505 175.067 175.510 0.103 0.000 1.097 15 N CA 1.302 54.386 53.050 0.056 0.000 0.786 15 N CB -0.483 38.022 38.487 0.029 0.000 1.137 15 N HN 0.484 nan 8.380 nan 0.000 0.566 16 D N -0.889 119.583 120.400 0.120 0.000 3.163 16 D HA 0.079 4.719 4.640 0.000 0.000 0.228 16 D C 1.730 178.124 176.300 0.157 0.000 1.521 16 D CA 1.645 55.722 54.000 0.129 0.000 1.334 16 D CB -0.296 40.550 40.800 0.078 0.000 1.126 16 D HN 0.172 nan 8.370 nan 0.000 0.304 17 T N -1.123 113.499 114.554 0.113 0.000 3.040 17 T HA 0.386 4.736 4.350 0.000 0.000 0.250 17 T C 0.876 175.619 174.700 0.072 0.000 1.058 17 T CA -0.101 62.044 62.100 0.073 0.000 0.988 17 T CB 0.405 69.385 68.868 0.187 0.000 0.993 17 T HN 0.133 nan 8.240 nan 0.000 0.519 18 I N 2.744 123.354 120.570 0.066 0.000 2.529 18 I HA 0.527 4.697 4.170 0.000 0.000 0.284 18 I C -0.601 175.456 176.117 -0.101 0.000 1.088 18 I CA -1.238 59.973 61.300 -0.147 0.000 1.062 18 I CB 1.869 39.770 38.000 -0.166 0.000 1.218 18 I HN 0.287 nan 8.210 nan 0.000 0.442 19 I N 1.593 122.080 120.570 -0.138 0.000 3.516 19 I HA 0.689 4.859 4.170 0.000 0.000 0.307 19 I C -1.336 174.662 176.117 -0.198 0.000 1.157 19 I CA -1.260 59.966 61.300 -0.123 0.000 0.983 19 I CB 2.313 40.284 38.000 -0.050 0.000 1.351 19 I HN 0.381 nan 8.210 nan 0.000 0.484 20 M N 3.382 122.902 119.600 -0.133 0.000 2.023 20 M HA 0.492 4.972 4.480 0.000 0.000 0.325 20 M C -0.706 175.616 176.300 0.036 0.000 0.963 20 M CA -0.645 54.606 55.300 -0.082 0.000 0.928 20 M CB 1.058 33.581 32.600 -0.129 0.000 1.429 20 M HN 0.655 nan 8.290 nan 0.000 0.404 21 M N 1.573 121.173 119.600 -0.001 0.000 2.472 21 M HA 0.586 5.066 4.480 0.000 0.000 0.331 21 M C -0.574 175.755 176.300 0.049 0.000 1.170 21 M CA -0.383 54.918 55.300 0.002 0.000 1.009 21 M CB 1.662 33.929 32.600 -0.556 0.000 1.672 21 M HN 0.615 nan 8.290 nan 0.000 0.453 22 E N 4.964 125.153 120.200 -0.019 0.000 2.044 22 E HA 0.384 4.734 4.350 0.000 0.000 0.282 22 E C -2.418 174.152 176.600 -0.050 0.000 1.031 22 E CA -2.181 54.048 56.400 -0.285 0.000 0.824 22 E CB 0.742 30.113 29.700 -0.548 0.000 1.076 22 E HN 0.467 nan 8.360 nan 0.000 0.395 23 P HA -0.051 nan 4.420 nan 0.000 0.267 23 P C -2.212 175.107 177.300 0.032 0.000 1.195 23 P CA -0.867 62.302 63.100 0.115 0.000 0.773 23 P CB 0.354 32.330 31.700 0.460 0.000 0.837 24 P HA -0.189 nan 4.420 nan 0.000 0.216 24 P C 1.162 178.387 177.300 -0.126 0.000 1.154 24 P CA 1.857 64.875 63.100 -0.138 0.000 0.865 24 P CB -0.411 31.118 31.700 -0.286 0.000 0.789 25 Y N -2.315 117.885 120.300 -0.168 0.000 2.516 25 Y HA -0.025 4.528 4.550 0.004 0.000 0.291 25 Y C 1.911 177.852 175.900 0.068 0.000 1.131 25 Y CA -0.319 57.723 58.100 -0.097 0.000 1.281 25 Y CB -1.176 37.136 38.460 -0.247 0.000 1.013 25 Y HN -0.002 nan 8.280 nan 0.000 0.554 26 C N 0.494 119.946 119.300 0.254 0.000 2.614 26 C HA 0.125 4.585 4.460 0.000 0.000 0.299 26 C C 1.135 176.143 174.990 0.030 0.000 1.293 26 C CA -1.003 58.105 59.018 0.150 0.000 1.713 26 C CB -1.847 25.976 27.740 0.139 0.000 1.890 26 C HN 0.205 nan 8.230 nan 0.000 0.602 27 K N 0.953 121.382 120.400 0.047 0.000 2.484 27 K HA 0.275 4.595 4.320 0.000 0.000 0.280 27 K C 1.338 177.938 176.600 0.000 0.000 1.013 27 K CA 1.322 57.616 56.287 0.012 0.000 1.029 27 K CB -0.016 32.502 32.500 0.030 0.000 0.902 27 K HN 0.513 nan 8.250 nan 0.000 0.481 28 G N 3.288 112.077 108.800 -0.019 0.000 2.212 28 G HA2 -0.251 3.709 3.960 0.000 0.000 0.266 28 G HA3 -0.251 3.709 3.960 0.000 0.000 0.266 28 G C 0.386 175.273 174.900 -0.022 0.000 0.978 28 G CA 0.292 45.386 45.100 -0.010 0.000 0.632 28 G HN 0.536 nan 8.290 nan 0.000 0.537 29 L N 1.030 122.225 121.223 -0.046 0.000 2.509 29 L HA 0.279 4.619 4.340 0.000 0.000 0.222 29 L C 1.002 177.820 176.870 -0.086 0.000 1.123 29 L CA 0.920 55.728 54.840 -0.054 0.000 0.856 29 L CB -0.459 41.572 42.059 -0.045 0.000 0.985 29 L HN 0.375 nan 8.230 nan 0.000 0.456 30 D N 0.898 121.207 120.400 -0.151 0.000 2.828 30 D HA -0.217 4.423 4.640 0.000 0.000 0.241 30 D C -0.102 176.066 176.300 -0.221 0.000 1.142 30 D CA 0.681 54.593 54.000 -0.148 0.000 0.755 30 D CB -0.950 39.901 40.800 0.084 0.000 1.014 30 D HN 0.242 nan 8.370 nan 0.000 0.420 31 I N 1.430 121.690 120.570 -0.516 0.000 2.468 31 I HA 0.219 4.389 4.170 0.000 0.000 0.284 31 I C -0.405 175.320 176.117 -0.652 0.000 1.038 31 I CA -0.768 60.290 61.300 -0.405 0.000 1.083 31 I CB 1.021 38.859 38.000 -0.270 0.000 1.223 31 I HN -0.125 nan 8.210 nan 0.000 0.443 32 Y N 5.335 125.418 120.300 -0.362 0.000 2.446 32 Y HA 0.613 5.163 4.550 0.001 0.000 0.338 32 Y C -0.659 174.929 175.900 -0.519 0.000 1.055 32 Y CA -0.898 57.005 58.100 -0.329 0.000 1.101 32 Y CB 1.474 39.830 38.460 -0.172 0.000 1.221 32 Y HN 0.299 nan 8.280 nan 0.000 0.460 33 Y N -0.003 120.359 120.300 0.103 0.000 2.512 33 Y HA 0.389 4.939 4.550 -0.001 0.000 0.348 33 Y C -0.157 175.739 175.900 -0.007 0.000 0.990 33 Y CA -1.576 56.563 58.100 0.065 0.000 1.033 33 Y CB 1.891 40.402 38.460 0.086 0.000 1.259 33 Y HN 0.404 nan 8.280 nan 0.000 0.461 34 K N 1.671 122.156 120.400 0.142 0.000 2.326 34 K HA 0.692 5.012 4.320 0.000 0.000 0.275 34 K C -0.792 175.723 176.600 -0.141 0.000 1.018 34 K CA -0.019 56.206 56.287 -0.104 0.000 0.962 34 K CB 0.428 32.831 32.500 -0.162 0.000 0.953 34 K HN 0.819 nan 8.250 nan 0.000 0.475 35 A N 3.250 125.804 122.820 -0.443 0.000 2.527 35 A HA 0.769 5.089 4.320 0.000 0.000 0.293 35 A C -1.722 175.515 177.584 -0.577 0.000 1.117 35 A CA -0.790 51.086 52.037 -0.268 0.000 0.723 35 A CB 0.842 19.725 19.000 -0.194 0.000 1.313 35 A HN 0.549 nan 8.150 nan 0.000 0.411 36 F N 0.149 120.162 119.950 0.105 0.000 2.557 36 F HA 0.471 4.998 4.527 -0.000 0.000 0.316 36 F C 0.238 175.906 175.800 -0.219 0.000 1.141 36 F CA -0.606 57.240 58.000 -0.257 0.000 0.922 36 F CB 2.391 40.762 39.000 -1.048 0.000 1.194 36 F HN 0.544 nan 8.300 nan 0.000 0.443 37 K N 3.208 123.356 120.400 -0.420 0.000 2.167 37 K HA 0.208 4.528 4.320 0.000 0.000 0.275 37 K C 1.045 177.557 176.600 -0.148 0.000 1.103 37 K CA -0.065 55.717 56.287 -0.841 0.000 0.963 37 K CB 0.183 31.956 32.500 -1.212 0.000 1.243 37 K HN 0.757 nan 8.250 nan 0.000 0.407 38 I N 2.862 123.360 120.570 -0.121 0.000 2.454 38 I HA -0.139 4.031 4.170 0.000 0.000 0.254 38 I C 0.559 176.541 176.117 -0.226 0.000 1.156 38 I CA 1.332 62.576 61.300 -0.093 0.000 1.433 38 I CB 0.251 37.958 38.000 -0.488 0.000 1.082 38 I HN 0.712 nan 8.210 nan 0.000 0.432 39 T N -1.502 112.888 114.554 -0.273 0.000 2.717 39 T HA 0.125 4.475 4.350 0.000 0.000 0.315 39 T C -1.650 172.913 174.700 -0.228 0.000 1.746 39 T CA -0.917 61.062 62.100 -0.201 0.000 1.001 39 T CB 0.336 69.125 68.868 -0.131 0.000 1.673 39 T HN -0.113 nan 8.240 nan 0.000 0.498 40 D N 2.603 122.912 120.400 -0.152 0.000 2.629 40 D HA 0.158 4.798 4.640 0.000 0.000 0.228 40 D C 1.094 177.332 176.300 -0.102 0.000 1.127 40 D CA 0.762 54.686 54.000 -0.126 0.000 0.855 40 D CB 0.278 41.035 40.800 -0.073 0.000 1.180 40 D HN 0.556 nan 8.370 nan 0.000 0.484 41 R N 0.296 120.759 120.500 -0.061 0.000 4.023 41 R HA -0.213 4.127 4.340 0.000 0.000 0.368 41 R C -0.278 176.060 176.300 0.064 0.000 1.187 41 R CA 0.795 56.921 56.100 0.044 0.000 1.089 41 R CB -2.146 28.172 30.300 0.031 0.000 1.574 41 R HN 0.569 nan 8.270 nan 0.000 0.564 42 I N -0.262 120.251 120.570 -0.095 0.000 2.447 42 I HA 0.348 4.518 4.170 0.000 0.000 0.287 42 I C -0.223 175.777 176.117 -0.195 0.000 1.023 42 I CA -0.705 60.565 61.300 -0.050 0.000 1.083 42 I CB 1.350 39.309 38.000 -0.068 0.000 1.245 42 I HN -0.147 nan 8.210 nan 0.000 0.434 43 W N 6.295 127.574 121.300 -0.036 0.000 2.719 43 W HA 0.653 5.313 4.660 0.001 0.000 0.352 43 W C -0.533 175.934 176.519 -0.086 0.000 1.085 43 W CA -0.587 56.717 57.345 -0.069 0.000 1.187 43 W CB 1.358 30.747 29.460 -0.118 0.000 1.417 43 W HN 0.058 nan 8.180 nan 0.000 0.557 44 I N 2.664 123.367 120.570 0.223 0.000 2.465 44 I HA 0.363 4.533 4.170 0.000 0.000 0.291 44 I C -0.919 175.340 176.117 0.236 0.000 1.014 44 I CA -1.114 60.299 61.300 0.189 0.000 1.093 44 I CB 1.453 39.567 38.000 0.190 0.000 1.267 44 I HN 0.067 nan 8.210 nan 0.000 0.431 45 V N 8.289 128.263 119.914 0.100 0.000 2.357 45 V HA 0.267 4.387 4.120 0.000 0.000 0.281 45 V C -2.291 173.917 176.094 0.190 0.000 1.015 45 V CA -1.502 60.845 62.300 0.080 0.000 0.827 45 V CB 1.776 33.429 31.823 -0.284 0.000 1.018 45 V HN 0.529 nan 8.190 nan 0.000 0.432 46 P HA 0.212 nan 4.420 nan 0.000 0.244 46 P C -0.355 176.909 177.300 -0.060 0.000 1.723 46 P CA 0.496 63.654 63.100 0.096 0.000 1.110 46 P CB 0.065 31.869 31.700 0.173 0.000 1.972 47 E N 1.399 121.557 120.200 -0.069 0.000 2.372 47 E HA 0.288 4.638 4.350 0.000 0.000 0.279 47 E C -0.135 176.471 176.600 0.010 0.000 0.946 47 E CA -0.867 55.485 56.400 -0.080 0.000 0.769 47 E CB 1.724 31.302 29.700 -0.204 0.000 1.230 47 E HN 0.132 nan 8.360 nan 0.000 0.442 48 R N 0.997 121.492 120.500 -0.008 0.000 2.590 48 R HA 0.067 4.407 4.340 0.000 0.000 0.274 48 R C -0.186 176.184 176.300 0.115 0.000 1.061 48 R CA -0.130 56.059 56.100 0.147 0.000 1.081 48 R CB 0.169 30.643 30.300 0.291 0.000 0.984 48 R HN 0.525 nan 8.270 nan 0.000 0.448 49 Y N 2.244 122.607 120.300 0.104 0.000 2.584 49 Y HA -0.034 4.516 4.550 -0.001 0.000 0.351 49 Y C 0.929 176.839 175.900 0.016 0.000 1.030 49 Y CA 0.610 58.691 58.100 -0.030 0.000 1.332 49 Y CB 0.310 38.820 38.460 0.084 0.000 1.148 49 Y HN 0.633 nan 8.280 nan 0.000 0.528 50 E N 4.153 124.079 120.200 -0.456 0.000 2.431 50 E HA 0.035 4.385 4.350 0.000 0.000 0.200 50 E C -0.441 175.910 176.600 -0.416 0.000 0.995 50 E CA -0.252 55.905 56.400 -0.405 0.000 0.915 50 E CB 0.192 29.533 29.700 -0.599 0.000 0.930 50 E HN 0.523 nan 8.360 nan 0.000 0.496 51 F N 1.476 121.171 119.950 -0.424 0.000 2.580 51 F HA 0.016 4.542 4.527 -0.002 0.000 0.398 51 F C 1.674 177.408 175.800 -0.110 0.000 1.023 51 F CA 1.119 58.932 58.000 -0.311 0.000 1.188 51 F CB -0.103 38.645 39.000 -0.420 0.000 1.005 51 F HN 0.113 nan 8.300 nan 0.000 0.546 52 G N 1.518 110.340 108.800 0.037 0.000 2.143 52 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 52 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 52 G C 0.134 175.081 174.900 0.079 0.000 0.991 52 G CA 0.240 45.370 45.100 0.051 0.000 0.689 52 G HN 1.049 nan 8.290 nan 0.000 0.522 53 T N -2.835 111.758 114.554 0.064 0.000 2.905 53 T HA 0.822 5.172 4.350 0.000 0.000 0.283 53 T C -0.457 174.269 174.700 0.043 0.000 1.031 53 T CA -0.484 61.686 62.100 0.116 0.000 1.002 53 T CB 2.634 71.663 68.868 0.268 0.000 1.200 53 T HN 0.404 nan 8.240 nan 0.000 0.560 54 K N 0.606 121.053 120.400 0.079 0.000 2.502 54 K HA 0.381 4.701 4.320 0.000 0.000 0.257 54 K C -2.296 174.340 176.600 0.060 0.000 0.938 54 K CA -2.359 53.943 56.287 0.024 0.000 0.819 54 K CB 2.465 34.981 32.500 0.028 0.000 1.333 54 K HN 0.270 nan 8.250 nan 0.000 0.434 55 P HA -0.243 nan 4.420 nan 0.000 0.217 55 P C 0.351 177.715 177.300 0.106 0.000 1.148 55 P CA 1.644 64.758 63.100 0.023 0.000 0.834 55 P CB 0.346 32.029 31.700 -0.028 0.000 0.783 56 E N 0.352 120.597 120.200 0.074 0.000 2.160 56 E HA -0.186 4.164 4.350 0.000 0.000 0.195 56 E C 1.582 178.243 176.600 0.102 0.000 0.991 56 E CA 1.634 58.074 56.400 0.066 0.000 0.810 56 E CB -0.889 28.836 29.700 0.040 0.000 0.742 56 E HN 0.400 nan 8.360 nan 0.000 0.466 57 D N -0.199 120.297 120.400 0.160 0.000 2.183 57 D HA -0.100 4.540 4.640 0.000 0.000 0.203 57 D C 0.504 176.956 176.300 0.254 0.000 0.969 57 D CA 0.606 54.724 54.000 0.197 0.000 0.842 57 D CB -0.242 40.688 40.800 0.218 0.000 0.957 57 D HN 0.123 nan 8.370 nan 0.000 0.484 58 F N 1.654 121.650 119.950 0.076 0.000 2.712 58 F HA 0.145 4.671 4.527 -0.001 0.000 0.297 58 F C 0.296 176.166 175.800 0.117 0.000 1.278 58 F CA 0.156 58.207 58.000 0.085 0.000 1.441 58 F CB -1.086 37.926 39.000 0.021 0.000 1.063 58 F HN -0.008 nan 8.300 nan 0.000 0.511 59 N N -1.587 117.234 118.700 0.201 0.000 2.859 59 N HA 0.220 4.960 4.740 0.000 0.000 0.250 59 N C -3.131 172.182 175.510 -0.329 0.000 1.341 59 N CA -1.989 51.088 53.050 0.045 0.000 0.881 59 N CB 1.619 40.121 38.487 0.024 0.000 1.516 59 N HN -0.334 nan 8.380 nan 0.000 0.503 60 P HA 0.098 nan 4.420 nan 0.000 0.263 60 P C -2.222 174.831 177.300 -0.411 0.000 1.345 60 P CA -0.300 62.363 63.100 -0.729 0.000 1.119 60 P CB -0.551 30.925 31.700 -0.373 0.000 1.363 61 P HA 0.038 nan 4.420 nan 0.000 0.271 61 P C 0.023 177.225 177.300 -0.163 0.000 1.216 61 P CA 0.015 62.996 63.100 -0.198 0.000 0.771 61 P CB 0.706 32.317 31.700 -0.148 0.000 0.864 62 S N 2.234 117.873 115.700 -0.102 0.000 2.430 62 S HA 0.448 4.918 4.470 0.000 0.000 0.282 62 S C -0.035 174.533 174.600 -0.053 0.000 1.186 62 S CA 0.183 58.339 58.200 -0.072 0.000 1.060 62 S CB -1.057 62.114 63.200 -0.049 0.000 0.966 62 S HN 0.693 nan 8.310 nan 0.000 0.501 69 S N 0.003 115.751 115.700 0.080 0.000 2.436 69 S HA 0.172 4.642 4.470 0.000 0.000 0.207 69 S C -0.312 174.327 174.600 0.066 0.000 0.847 69 S CA 0.663 58.904 58.200 0.069 0.000 1.623 69 S CB -0.245 62.990 63.200 0.058 0.000 1.267 69 S HN 1.007 nan 8.310 nan 0.000 0.591 70 E N 1.090 121.356 120.200 0.109 0.000 3.935 70 E HA 0.427 4.777 4.350 0.000 0.000 0.226 70 E C -1.250 175.507 176.600 0.262 0.000 1.220 70 E CA -0.543 55.938 56.400 0.135 0.000 1.226 70 E CB 0.237 30.058 29.700 0.202 0.000 1.237 70 E HN 0.460 nan 8.360 nan 0.000 0.417 71 Y N 1.210 121.503 120.300 -0.013 0.000 2.309 71 Y HA 0.413 4.964 4.550 0.001 0.000 0.327 71 Y C -1.186 174.666 175.900 -0.080 0.000 1.172 71 Y CA -0.332 57.767 58.100 -0.002 0.000 1.280 71 Y CB 0.340 38.721 38.460 -0.131 0.000 1.234 71 Y HN 0.144 nan 8.280 nan 0.000 0.512 72 Y N 2.499 122.277 120.300 -0.870 0.000 2.602 72 Y HA 0.459 5.008 4.550 -0.001 0.000 0.342 72 Y C -0.707 174.673 175.900 -0.866 0.000 1.029 72 Y CA -1.723 55.919 58.100 -0.763 0.000 1.080 72 Y CB 1.902 40.131 38.460 -0.385 0.000 1.284 72 Y HN 0.558 nan 8.280 nan 0.000 0.485 73 D N 0.971 121.156 120.400 -0.358 0.000 2.732 73 D HA 0.107 4.747 4.640 0.000 0.000 0.203 73 D C -2.479 173.815 176.300 -0.009 0.000 1.342 73 D CA -0.979 52.913 54.000 -0.180 0.000 1.190 73 D CB 0.739 41.411 40.800 -0.213 0.000 1.406 73 D HN 0.174 nan 8.370 nan 0.000 0.597 74 P HA -0.133 nan 4.420 nan 0.000 0.225 74 P C 0.569 177.973 177.300 0.173 0.000 1.141 74 P CA 0.658 63.884 63.100 0.209 0.000 0.774 74 P CB 0.387 32.211 31.700 0.206 0.000 0.760 75 N N -1.665 117.115 118.700 0.133 0.000 2.325 75 N HA -0.028 4.712 4.740 0.000 0.000 0.182 75 N C 0.437 176.017 175.510 0.117 0.000 1.088 75 N CA -0.176 52.938 53.050 0.105 0.000 0.879 75 N CB -0.417 38.120 38.487 0.083 0.000 0.983 75 N HN 0.243 nan 8.380 nan 0.000 0.471 76 Y N 2.168 122.486 120.300 0.031 0.000 2.717 76 Y HA -0.025 4.525 4.550 -0.000 0.000 0.330 76 Y C 1.189 177.088 175.900 -0.002 0.000 1.217 76 Y CA 0.286 58.402 58.100 0.026 0.000 1.506 76 Y CB 0.281 38.745 38.460 0.008 0.000 1.268 76 Y HN 0.050 nan 8.280 nan 0.000 0.561 77 L N 6.106 127.003 121.223 -0.543 0.000 3.601 77 L HA -0.352 3.988 4.340 0.000 0.000 0.469 77 L C 0.196 176.954 176.870 -0.187 0.000 1.294 77 L CA 0.368 54.953 54.840 -0.424 0.000 0.829 77 L CB -0.450 41.365 42.059 -0.407 0.000 1.628 77 L HN 0.799 nan 8.230 nan 0.000 0.868 78 R N -1.328 119.093 120.500 -0.132 0.000 2.412 78 R HA 0.197 4.537 4.340 0.000 0.000 0.212 78 R C 0.989 177.255 176.300 -0.058 0.000 0.878 78 R CA 1.049 57.110 56.100 -0.065 0.000 1.022 78 R CB 0.358 30.646 30.300 -0.020 0.000 1.265 78 R HN 0.580 nan 8.270 nan 0.000 0.620 79 T N -1.149 113.360 114.554 -0.076 0.000 2.927 79 T HA 0.241 4.591 4.350 0.000 0.000 0.281 79 T C 0.658 175.300 174.700 -0.096 0.000 0.998 79 T CA -0.582 61.487 62.100 -0.051 0.000 1.019 79 T CB 1.821 70.670 68.868 -0.032 0.000 1.061 79 T HN -0.207 nan 8.240 nan 0.000 0.518 80 D N 0.957 121.334 120.400 -0.039 0.000 2.178 80 D HA -0.044 4.596 4.640 0.000 0.000 0.201 80 D C 2.243 178.475 176.300 -0.112 0.000 0.980 80 D CA 1.140 55.107 54.000 -0.055 0.000 0.842 80 D CB -0.347 40.544 40.800 0.152 0.000 0.948 80 D HN 0.552 nan 8.370 nan 0.000 0.472 81 S N 0.646 116.315 115.700 -0.051 0.000 2.343 81 S HA -0.141 4.329 4.470 0.000 0.000 0.219 81 S C 1.490 176.037 174.600 -0.088 0.000 1.033 81 S CA 1.061 59.238 58.200 -0.039 0.000 1.014 81 S CB -0.249 62.942 63.200 -0.014 0.000 0.915 81 S HN 0.285 nan 8.310 nan 0.000 0.435 82 D N 1.500 121.826 120.400 -0.123 0.000 2.133 82 D HA -0.150 4.490 4.640 0.000 0.000 0.192 82 D C 1.891 178.079 176.300 -0.186 0.000 1.001 82 D CA 1.187 55.083 54.000 -0.173 0.000 0.844 82 D CB -0.268 40.380 40.800 -0.253 0.000 0.944 82 D HN 0.443 nan 8.370 nan 0.000 0.447 83 K N 0.377 120.599 120.400 -0.296 0.000 2.063 83 K HA -0.173 4.147 4.320 0.000 0.000 0.208 83 K C 1.862 178.295 176.600 -0.278 0.000 1.048 83 K CA 1.302 57.345 56.287 -0.407 0.000 0.928 83 K CB -0.178 31.752 32.500 -0.951 0.000 0.713 83 K HN 0.071 nan 8.250 nan 0.000 0.442 84 D N 0.622 120.880 120.400 -0.238 0.000 2.219 84 D HA -0.126 4.514 4.640 0.000 0.000 0.205 84 D C 1.988 178.297 176.300 0.014 0.000 0.970 84 D CA 0.822 54.814 54.000 -0.014 0.000 0.851 84 D CB 0.186 41.034 40.800 0.081 0.000 0.943 84 D HN 0.070 nan 8.370 nan 0.000 0.488 85 R N -1.095 119.407 120.500 0.004 0.000 2.062 85 R HA -0.102 4.238 4.340 0.000 0.000 0.229 85 R C 2.083 178.424 176.300 0.068 0.000 1.128 85 R CA 1.028 57.146 56.100 0.031 0.000 0.960 85 R CB -0.510 29.801 30.300 0.018 0.000 0.855 85 R HN 0.222 nan 8.270 nan 0.000 0.432 86 F N 1.072 120.982 119.950 -0.066 0.000 2.095 86 F HA -0.225 4.303 4.527 0.001 0.000 0.298 86 F C 1.878 177.695 175.800 0.029 0.000 1.104 86 F CA 1.434 59.428 58.000 -0.009 0.000 1.232 86 F CB -0.468 38.506 39.000 -0.043 0.000 0.987 86 F HN 0.098 nan 8.300 nan 0.000 0.475 87 L N 0.614 121.885 121.223 0.080 0.000 2.012 87 L HA -0.242 4.098 4.340 0.000 0.000 0.210 87 L C 2.357 179.209 176.870 -0.031 0.000 1.073 87 L CA 1.876 56.704 54.840 -0.019 0.000 0.748 87 L CB -1.077 40.938 42.059 -0.073 0.000 0.891 87 L HN 0.175 nan 8.230 nan 0.000 0.431 88 Q N -0.929 118.867 119.800 -0.006 0.000 2.079 88 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 88 Q C 2.200 178.193 176.000 -0.012 0.000 0.974 88 Q CA 2.110 57.915 55.803 0.003 0.000 0.840 88 Q CB -0.908 27.840 28.738 0.017 0.000 0.898 88 Q HN 0.540 nan 8.270 nan 0.000 0.430 89 T N 1.381 115.912 114.554 -0.039 0.000 2.746 89 T HA -0.109 4.241 4.350 0.000 0.000 0.267 89 T C 1.835 176.508 174.700 -0.044 0.000 1.039 89 T CA 1.113 63.184 62.100 -0.047 0.000 1.142 89 T CB -0.043 68.787 68.868 -0.062 0.000 0.866 89 T HN 0.122 nan 8.240 nan 0.000 0.444 90 M N 0.826 120.361 119.600 -0.109 0.000 2.132 90 M HA -0.018 4.462 4.480 0.000 0.000 0.263 90 M C 2.500 178.880 176.300 0.133 0.000 1.065 90 M CA 1.017 56.315 55.300 -0.005 0.000 1.122 90 M CB -1.384 31.142 32.600 -0.122 0.000 1.365 90 M HN 0.141 nan 8.290 nan 0.000 0.411 91 V N 0.340 120.290 119.914 0.061 0.000 2.287 91 V HA -0.290 3.830 4.120 0.000 0.000 0.248 91 V C 2.474 178.625 176.094 0.094 0.000 1.053 91 V CA 1.899 64.233 62.300 0.056 0.000 1.027 91 V CB -0.851 30.953 31.823 -0.031 0.000 0.646 91 V HN 0.474 nan 8.190 nan 0.000 0.447 92 K N -0.579 119.866 120.400 0.074 0.000 2.057 92 K HA -0.196 4.124 4.320 0.000 0.000 0.207 92 K C 2.125 178.807 176.600 0.136 0.000 1.049 92 K CA 1.388 57.732 56.287 0.095 0.000 0.931 92 K CB -0.180 32.378 32.500 0.097 0.000 0.714 92 K HN 0.234 nan 8.250 nan 0.000 0.440 93 L N 0.368 121.666 121.223 0.125 0.000 2.017 93 L HA -0.114 4.226 4.340 0.000 0.000 0.208 93 L C 2.027 178.926 176.870 0.048 0.000 1.073 93 L CA 1.628 56.522 54.840 0.090 0.000 0.745 93 L CB -0.786 41.303 42.059 0.050 0.000 0.894 93 L HN 0.140 nan 8.230 nan 0.000 0.432 94 F N 0.066 120.013 119.950 -0.005 0.000 2.102 94 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 94 F C 2.493 178.299 175.800 0.011 0.000 1.105 94 F CA 1.445 59.438 58.000 -0.012 0.000 1.239 94 F CB -0.546 38.438 39.000 -0.025 0.000 0.991 94 F HN 0.230 nan 8.300 nan 0.000 0.474 95 N N 0.127 118.937 118.700 0.183 0.000 2.149 95 N HA -0.214 4.526 4.740 0.000 0.000 0.188 95 N C 2.008 177.573 175.510 0.092 0.000 1.019 95 N CA 1.165 54.278 53.050 0.105 0.000 0.857 95 N CB -0.329 38.198 38.487 0.066 0.000 0.997 95 N HN 0.171 nan 8.380 nan 0.000 0.426 96 R N 1.493 122.057 120.500 0.107 0.000 2.081 96 R HA 0.068 4.408 4.340 0.000 0.000 0.235 96 R C 2.088 178.504 176.300 0.193 0.000 1.131 96 R CA 1.051 57.229 56.100 0.130 0.000 0.960 96 R CB -0.620 29.782 30.300 0.170 0.000 0.856 96 R HN 0.206 nan 8.270 nan 0.000 0.436 97 I N 0.652 121.285 120.570 0.105 0.000 2.315 97 I HA -0.189 3.981 4.170 0.000 0.000 0.248 97 I C 2.460 178.683 176.117 0.177 0.000 1.117 97 I CA 1.121 62.496 61.300 0.125 0.000 1.404 97 I CB -0.368 37.542 38.000 -0.151 0.000 1.071 97 I HN 0.226 nan 8.210 nan 0.000 0.419 98 K N 1.165 121.626 120.400 0.102 0.000 2.155 98 K HA -0.122 4.198 4.320 0.000 0.000 0.203 98 K C 1.426 178.057 176.600 0.050 0.000 1.052 98 K CA 1.100 57.435 56.287 0.080 0.000 0.948 98 K CB -0.096 32.451 32.500 0.079 0.000 0.728 98 K HN 0.290 nan 8.250 nan 0.000 0.448 99 N N 1.656 120.383 118.700 0.044 0.000 2.550 99 N HA -0.109 4.631 4.740 0.000 0.000 0.186 99 N C 0.281 175.746 175.510 -0.076 0.000 1.110 99 N CA 0.352 53.397 53.050 -0.009 0.000 0.912 99 N CB -0.166 38.317 38.487 -0.008 0.000 0.968 99 N HN 0.240 nan 8.380 nan 0.000 0.448 100 N N 0.720 119.350 118.700 -0.117 0.000 2.400 100 N HA 0.043 4.783 4.740 0.000 0.000 0.288 100 N C 1.395 176.803 175.510 -0.170 0.000 1.024 100 N CA -0.212 52.650 53.050 -0.315 0.000 0.894 100 N CB 2.085 40.010 38.487 -0.937 0.000 1.173 100 N HN -0.187 nan 8.380 nan 0.000 0.487 101 V N 2.495 122.321 119.914 -0.148 0.000 2.453 101 V HA -0.189 3.931 4.120 0.000 0.000 0.252 101 V C 1.923 177.998 176.094 -0.031 0.000 1.068 101 V CA 2.180 64.436 62.300 -0.073 0.000 1.070 101 V CB -1.261 30.519 31.823 -0.073 0.000 0.664 101 V HN 0.651 nan 8.190 nan 0.000 0.461 102 A N 0.709 123.496 122.820 -0.056 0.000 2.067 102 A HA 0.283 4.603 4.320 0.000 0.000 0.217 102 A C 2.266 179.966 177.584 0.194 0.000 1.156 102 A CA 1.291 53.354 52.037 0.044 0.000 0.683 102 A CB -0.960 18.054 19.000 0.023 0.000 0.808 102 A HN 0.687 nan 8.150 nan 0.000 0.455 103 G N -0.121 108.806 108.800 0.212 0.000 2.426 103 G HA2 -0.090 3.870 3.960 0.000 0.000 0.214 103 G HA3 -0.090 3.870 3.960 0.000 0.000 0.214 103 G C 1.369 176.354 174.900 0.142 0.000 1.156 103 G CA 0.949 46.219 45.100 0.282 0.000 0.802 103 G HN 0.624 nan 8.290 nan 0.000 0.534 104 E N 0.988 121.245 120.200 0.096 0.000 2.110 104 E HA -0.004 4.346 4.350 0.000 0.000 0.193 104 E C 2.552 179.198 176.600 0.076 0.000 0.988 104 E CA 1.522 57.961 56.400 0.064 0.000 0.804 104 E CB -0.382 29.339 29.700 0.035 0.000 0.745 104 E HN 0.272 nan 8.360 nan 0.000 0.458 105 A N 0.782 123.672 122.820 0.117 0.000 1.877 105 A HA -0.139 4.181 4.320 0.000 0.000 0.216 105 A C 2.218 179.920 177.584 0.198 0.000 1.186 105 A CA 1.513 53.655 52.037 0.176 0.000 0.620 105 A CB -0.852 18.282 19.000 0.223 0.000 0.822 105 A HN 0.423 nan 8.150 nan 0.000 0.443 106 L N -0.185 121.175 121.223 0.228 0.000 2.017 106 L HA -0.104 4.236 4.340 0.000 0.000 0.208 106 L C 2.291 179.063 176.870 -0.162 0.000 1.073 106 L CA 1.742 56.525 54.840 -0.096 0.000 0.745 106 L CB -0.483 41.574 42.059 -0.004 0.000 0.894 106 L HN 0.402 nan 8.230 nan 0.000 0.432 107 L N -0.560 120.634 121.223 -0.049 0.000 2.083 107 L HA -0.222 4.118 4.340 0.000 0.000 0.209 107 L C 2.445 179.299 176.870 -0.027 0.000 1.083 107 L CA 1.662 56.486 54.840 -0.027 0.000 0.752 107 L CB -0.922 41.159 42.059 0.037 0.000 0.899 107 L HN 0.465 nan 8.230 nan 0.000 0.433 108 D N 0.560 120.953 120.400 -0.012 0.000 2.104 108 D HA -0.248 4.392 4.640 0.000 0.000 0.194 108 D C 2.100 178.380 176.300 -0.034 0.000 0.994 108 D CA 1.413 55.407 54.000 -0.011 0.000 0.830 108 D CB 0.295 41.103 40.800 0.014 0.000 0.959 108 D HN 0.072 nan 8.370 nan 0.000 0.452 109 K N 0.489 120.849 120.400 -0.066 0.000 2.097 109 K HA -0.021 4.299 4.320 0.000 0.000 0.205 109 K C 2.213 178.767 176.600 -0.076 0.000 1.050 109 K CA 0.610 56.851 56.287 -0.077 0.000 0.938 109 K CB -0.219 32.146 32.500 -0.225 0.000 0.718 109 K HN 0.229 nan 8.250 nan 0.000 0.442 110 I N -0.011 120.487 120.570 -0.121 0.000 2.353 110 I HA -0.183 3.987 4.170 0.000 0.000 0.248 110 I C 1.831 177.911 176.117 -0.062 0.000 1.119 110 I CA 0.868 62.113 61.300 -0.093 0.000 1.417 110 I CB -0.094 37.846 38.000 -0.100 0.000 1.078 110 I HN 0.108 nan 8.210 nan 0.000 0.421 111 I N 0.899 121.440 120.570 -0.048 0.000 2.394 111 I HA -0.246 3.924 4.170 0.000 0.000 0.251 111 I C 1.714 177.789 176.117 -0.070 0.000 1.136 111 I CA 1.162 62.438 61.300 -0.041 0.000 1.425 111 I CB -0.411 37.571 38.000 -0.031 0.000 1.079 111 I HN 0.315 nan 8.210 nan 0.000 0.425 112 N N 1.222 119.870 118.700 -0.085 0.000 2.412 112 N HA 0.073 4.813 4.740 0.000 0.000 0.184 112 N C 1.078 176.477 175.510 -0.185 0.000 1.101 112 N CA 0.429 53.408 53.050 -0.119 0.000 0.881 112 N CB 0.253 38.686 38.487 -0.091 0.000 0.969 112 N HN 0.176 nan 8.380 nan 0.000 0.459 113 A N 1.966 124.654 122.820 -0.220 0.000 2.916 113 A HA 0.176 4.496 4.320 0.000 0.000 0.254 113 A C 0.840 178.267 177.584 -0.261 0.000 1.544 113 A CA -0.504 51.277 52.037 -0.427 0.000 1.224 113 A CB -1.482 17.190 19.000 -0.547 0.000 1.012 113 A HN 0.382 nan 8.150 nan 0.000 0.636 114 I N -1.967 118.514 120.570 -0.149 0.000 2.752 114 I HA 0.234 4.404 4.170 0.000 0.000 0.289 114 I C -2.652 173.516 176.117 0.085 0.000 1.197 114 I CA -1.557 59.729 61.300 -0.024 0.000 1.432 114 I CB 0.206 38.185 38.000 -0.036 0.000 1.359 114 I HN 0.048 nan 8.210 nan 0.000 0.571 115 P HA -0.026 nan 4.420 nan 0.000 0.264 115 P C -0.937 176.488 177.300 0.209 0.000 1.193 115 P CA 0.246 63.430 63.100 0.141 0.000 0.763 115 P CB 0.154 31.923 31.700 0.115 0.000 0.810 116 Y N 4.043 124.354 120.300 0.017 0.000 2.712 116 Y HA -0.030 4.520 4.550 -0.000 0.000 0.333 116 Y C 0.503 176.373 175.900 -0.050 0.000 1.225 116 Y CA 0.218 58.159 58.100 -0.266 0.000 1.499 116 Y CB 0.077 38.433 38.460 -0.174 0.000 1.288 116 Y HN 0.221 nan 8.280 nan 0.000 0.575 117 L N 7.791 128.706 121.223 -0.514 0.000 2.376 117 L HA 0.310 4.650 4.340 0.000 0.000 0.250 117 L C 0.732 177.555 176.870 -0.077 0.000 1.335 117 L CA 0.471 55.147 54.840 -0.274 0.000 1.214 117 L CB -1.509 40.297 42.059 -0.422 0.000 1.395 117 L HN 0.933 nan 8.230 nan 0.000 0.424 118 G N 1.311 110.215 108.800 0.172 0.000 2.359 118 G HA2 0.094 4.054 3.960 0.000 0.000 0.293 118 G HA3 0.094 4.054 3.960 0.000 0.000 0.293 118 G C -1.799 173.077 174.900 -0.041 0.000 1.300 118 G CA -0.577 44.645 45.100 0.204 0.000 0.888 118 G HN 0.411 nan 8.290 nan 0.000 0.541 119 N N -2.411 116.012 118.700 -0.461 0.000 3.364 119 N HA 0.294 5.034 4.740 0.000 0.000 0.294 119 N C 0.773 175.592 175.510 -1.151 0.000 1.562 119 N CA 0.082 52.324 53.050 -1.346 0.000 0.862 119 N CB 0.805 39.072 38.487 -0.367 0.000 1.691 119 N HN 0.446 nan 8.380 nan 0.000 0.572 120 S N -0.846 114.234 115.700 -1.033 0.000 2.465 120 S HA -0.073 4.397 4.470 0.000 0.000 0.241 120 S C 0.153 174.317 174.600 -0.726 0.000 1.000 120 S CA 1.160 58.934 58.200 -0.711 0.000 0.964 120 S CB -0.612 62.021 63.200 -0.946 0.000 0.763 120 S HN 0.511 nan 8.310 nan 0.000 0.512 121 Y N 0.992 121.134 120.300 -0.264 0.000 2.716 121 Y HA 0.322 4.873 4.550 0.002 0.000 0.260 121 Y C 0.679 176.524 175.900 -0.091 0.000 1.141 121 Y CA -0.798 57.202 58.100 -0.167 0.000 1.168 121 Y CB 0.313 38.660 38.460 -0.188 0.000 1.189 121 Y HN 0.139 nan 8.280 nan 0.000 0.549 122 S N -0.402 115.310 115.700 0.020 0.000 2.607 122 S HA 0.571 5.041 4.470 0.000 0.000 0.303 122 S C -0.449 174.179 174.600 0.047 0.000 1.086 122 S CA -0.911 57.313 58.200 0.041 0.000 0.995 122 S CB 1.209 64.433 63.200 0.039 0.000 1.084 122 S HN 0.272 nan 8.310 nan 0.000 0.507 123 L N 2.983 124.236 121.223 0.050 0.000 2.660 123 L HA -0.047 4.293 4.340 0.000 0.000 0.272 123 L C 1.536 178.443 176.870 0.061 0.000 1.194 123 L CA -0.620 54.247 54.840 0.044 0.000 0.945 123 L CB -0.396 41.683 42.059 0.033 0.000 1.212 123 L HN 0.791 nan 8.230 nan 0.000 0.490 124 L N 1.896 123.150 121.223 0.052 0.000 2.081 124 L HA -0.196 4.144 4.340 0.000 0.000 0.212 124 L C 1.600 178.504 176.870 0.057 0.000 1.080 124 L CA 1.607 56.486 54.840 0.066 0.000 0.754 124 L CB -1.026 41.058 42.059 0.040 0.000 0.893 124 L HN 0.702 nan 8.230 nan 0.000 0.433 125 D N -1.112 119.298 120.400 0.017 0.000 2.328 125 D HA 0.073 4.713 4.640 0.000 0.000 0.221 125 D C 0.507 176.762 176.300 -0.074 0.000 1.072 125 D CA 0.175 54.159 54.000 -0.026 0.000 0.850 125 D CB -0.064 40.721 40.800 -0.024 0.000 0.922 125 D HN 0.519 nan 8.370 nan 0.000 0.516 126 K N 0.231 120.613 120.400 -0.031 0.000 2.471 126 K HA 0.292 4.612 4.320 0.000 0.000 0.252 126 K C -1.099 175.544 176.600 0.072 0.000 0.938 126 K CA -0.689 55.575 56.287 -0.038 0.000 0.796 126 K CB 1.493 33.994 32.500 0.002 0.000 1.161 126 K HN -0.143 nan 8.250 nan 0.000 0.425 127 F N 2.198 122.134 119.950 -0.023 0.000 2.495 127 F HA 0.040 4.567 4.527 -0.000 0.000 0.365 127 F C 0.684 176.440 175.800 -0.073 0.000 1.090 127 F CA -0.244 57.706 58.000 -0.084 0.000 1.235 127 F CB 0.830 39.745 39.000 -0.141 0.000 1.119 127 F HN 0.497 nan 8.300 nan 0.000 0.562 128 D N 2.034 122.513 120.400 0.131 0.000 2.481 128 D HA 0.152 4.792 4.640 0.000 0.000 0.246 128 D C 0.460 176.760 176.300 -0.001 0.000 1.109 128 D CA -0.448 53.583 54.000 0.052 0.000 0.845 128 D CB 1.483 42.319 40.800 0.060 0.000 1.160 128 D HN 0.532 nan 8.370 nan 0.000 0.534 129 T N 0.274 114.812 114.554 -0.026 0.000 3.069 129 T HA 0.095 4.445 4.350 0.000 0.000 0.252 129 T C 0.877 175.556 174.700 -0.036 0.000 1.053 129 T CA -0.350 61.721 62.100 -0.050 0.000 0.964 129 T CB -0.117 68.701 68.868 -0.083 0.000 1.005 129 T HN 0.226 nan 8.240 nan 0.000 0.532 130 N N 2.371 121.061 118.700 -0.018 0.000 3.243 130 N HA 0.175 4.915 4.740 0.000 0.000 0.310 130 N C -1.073 174.437 175.510 -0.001 0.000 1.313 130 N CA 0.118 53.161 53.050 -0.012 0.000 1.204 130 N CB -0.118 38.366 38.487 -0.005 0.000 1.483 130 N HN 0.393 nan 8.380 nan 0.000 0.553 131 S N 0.714 116.411 115.700 -0.004 0.000 2.562 131 S HA 0.128 4.598 4.470 0.000 0.000 0.274 131 S C 0.714 175.314 174.600 0.000 0.000 1.160 131 S CA -0.827 57.377 58.200 0.007 0.000 0.933 131 S CB 0.453 63.664 63.200 0.018 0.000 1.100 131 S HN 0.525 nan 8.310 nan 0.000 0.468 132 N N 2.964 121.667 118.700 0.004 0.000 2.609 132 N HA -0.094 4.646 4.740 0.000 0.000 0.190 132 N C 1.255 176.748 175.510 -0.028 0.000 1.157 132 N CA 1.245 54.291 53.050 -0.008 0.000 0.918 132 N CB -0.322 38.162 38.487 -0.006 0.000 0.978 132 N HN 0.541 nan 8.380 nan 0.000 0.448 133 S N -1.330 114.364 115.700 -0.010 0.000 2.562 133 S HA 0.127 4.597 4.470 0.000 0.000 0.221 133 S C 1.281 175.889 174.600 0.013 0.000 0.975 133 S CA 0.156 58.350 58.200 -0.010 0.000 0.918 133 S CB 0.141 63.340 63.200 -0.001 0.000 0.772 133 S HN 0.107 nan 8.310 nan 0.000 0.531 134 V N -0.484 119.437 119.914 0.012 0.000 3.359 134 V HA 0.431 4.551 4.120 0.000 0.000 0.270 134 V C 0.312 176.404 176.094 -0.003 0.000 1.583 134 V CA 0.271 62.584 62.300 0.021 0.000 1.019 134 V CB 0.822 32.657 31.823 0.019 0.000 0.831 134 V HN 0.438 nan 8.190 nan 0.000 0.426 135 S N 0.473 116.158 115.700 -0.024 0.000 2.556 135 S HA 0.789 5.259 4.470 0.000 0.000 0.271 135 S C -1.631 172.937 174.600 -0.053 0.000 1.135 135 S CA -0.471 57.668 58.200 -0.102 0.000 0.858 135 S CB 1.843 64.966 63.200 -0.129 0.000 1.114 135 S HN 0.319 nan 8.310 nan 0.000 0.468 136 F N 1.497 121.405 119.950 -0.070 0.000 2.577 136 F HA 0.716 5.243 4.527 -0.001 0.000 0.318 136 F C -0.400 175.352 175.800 -0.079 0.000 1.065 136 F CA -1.142 56.803 58.000 -0.092 0.000 0.929 136 F CB 0.679 39.596 39.000 -0.139 0.000 1.237 136 F HN 0.351 nan 8.300 nan 0.000 0.468 137 N N 2.491 121.328 118.700 0.228 0.000 2.508 137 N HA 0.688 5.428 4.740 0.000 0.000 0.285 137 N C -0.748 174.977 175.510 0.358 0.000 1.144 137 N CA -0.328 52.829 53.050 0.179 0.000 0.978 137 N CB 1.844 40.416 38.487 0.141 0.000 1.180 137 N HN 0.888 nan 8.380 nan 0.000 0.484 138 L N -2.194 119.191 121.223 0.270 0.000 2.322 138 L HA 0.699 5.039 4.340 0.000 0.000 0.252 138 L C -1.382 175.547 176.870 0.098 0.000 1.055 138 L CA -1.144 53.850 54.840 0.257 0.000 0.849 138 L CB 1.159 43.326 42.059 0.180 0.000 1.446 138 L HN 0.074 nan 8.230 nan 0.000 0.416 139 L N 1.346 122.522 121.223 -0.078 0.000 2.287 139 L HA 0.537 4.877 4.340 0.000 0.000 0.287 139 L C -0.265 176.530 176.870 -0.126 0.000 1.022 139 L CA 0.280 54.979 54.840 -0.236 0.000 0.814 139 L CB 1.210 42.974 42.059 -0.492 0.000 1.217 139 L HN 0.671 nan 8.230 nan 0.000 0.420 140 E N 2.865 123.010 120.200 -0.091 0.000 2.232 140 E HA 0.501 4.851 4.350 0.000 0.000 0.264 140 E C -1.051 175.512 176.600 -0.063 0.000 0.973 140 E CA -0.784 55.581 56.400 -0.057 0.000 0.849 140 E CB 1.581 31.262 29.700 -0.031 0.000 1.198 140 E HN 0.443 nan 8.360 nan 0.000 0.407 141 Q N 1.623 121.396 119.800 -0.045 0.000 2.401 141 Q HA 0.236 4.576 4.340 0.000 0.000 0.260 141 Q C -1.382 174.601 176.000 -0.027 0.000 1.034 141 Q CA -0.608 55.169 55.803 -0.042 0.000 0.737 141 Q CB 1.327 30.039 28.738 -0.043 0.000 1.227 141 Q HN 0.389 nan 8.270 nan 0.000 0.488 142 D N 3.490 123.874 120.400 -0.027 0.000 2.443 142 D HA -0.065 4.575 4.640 0.000 0.000 0.234 142 D C -1.011 175.280 176.300 -0.015 0.000 1.172 142 D CA -0.903 53.085 54.000 -0.019 0.000 0.878 142 D CB 0.782 41.570 40.800 -0.020 0.000 1.204 142 D HN 0.293 nan 8.370 nan 0.000 0.453 143 P HA -0.124 nan 4.420 nan 0.000 0.223 143 P C 0.999 178.294 177.300 -0.009 0.000 1.151 143 P CA 0.837 63.933 63.100 -0.008 0.000 0.787 143 P CB 0.134 31.831 31.700 -0.005 0.000 0.788 144 S N -0.683 115.011 115.700 -0.010 0.000 2.368 144 S HA 0.073 4.543 4.470 0.000 0.000 0.224 144 S C 1.873 176.465 174.600 -0.013 0.000 1.029 144 S CA 1.630 59.824 58.200 -0.011 0.000 0.988 144 S CB -1.151 62.042 63.200 -0.011 0.000 0.838 144 S HN 0.324 nan 8.310 nan 0.000 0.462 145 G N 0.509 109.299 108.800 -0.016 0.000 2.813 145 G HA2 0.174 4.134 3.960 0.000 0.000 0.194 145 G HA3 0.174 4.134 3.960 0.000 0.000 0.194 145 G C 0.227 175.112 174.900 -0.025 0.000 1.010 145 G CA -0.081 45.008 45.100 -0.019 0.000 0.771 145 G HN 1.089 nan 8.290 nan 0.000 0.485 146 A N 0.502 123.307 122.820 -0.025 0.000 2.466 146 A HA 0.603 4.923 4.320 0.000 0.000 0.238 146 A C 0.399 177.959 177.584 -0.040 0.000 1.074 146 A CA 1.373 53.392 52.037 -0.030 0.000 0.774 146 A CB 0.290 19.274 19.000 -0.026 0.000 1.015 146 A HN 0.647 nan 8.150 nan 0.000 0.498 147 T N 1.980 116.504 114.554 -0.051 0.000 2.809 147 T HA 0.538 4.888 4.350 0.000 0.000 0.296 147 T C 0.396 175.052 174.700 -0.073 0.000 1.015 147 T CA 0.074 62.132 62.100 -0.071 0.000 0.954 147 T CB 0.687 69.500 68.868 -0.093 0.000 0.950 147 T HN 0.965 nan 8.240 nan 0.000 0.450 148 T N 0.782 115.297 114.554 -0.065 0.000 2.922 148 T HA 0.663 5.013 4.350 0.000 0.000 0.281 148 T C -0.413 174.249 174.700 -0.064 0.000 1.005 148 T CA -1.021 61.046 62.100 -0.054 0.000 0.982 148 T CB 1.637 70.484 68.868 -0.035 0.000 1.158 148 T HN 0.396 nan 8.240 nan 0.000 0.566 149 K N 0.363 120.742 120.400 -0.036 0.000 2.270 149 K HA 0.600 4.920 4.320 0.000 0.000 0.255 149 K C -0.595 176.006 176.600 0.002 0.000 0.936 149 K CA -0.581 55.700 56.287 -0.010 0.000 0.809 149 K CB 1.452 33.972 32.500 0.033 0.000 1.131 149 K HN 0.972 nan 8.250 nan 0.000 0.427 150 S N 1.625 117.330 115.700 0.009 0.000 2.880 150 S HA 0.901 5.371 4.470 0.000 0.000 0.308 150 S C -1.358 173.224 174.600 -0.030 0.000 1.195 150 S CA -0.832 57.359 58.200 -0.014 0.000 0.866 150 S CB 1.487 64.671 63.200 -0.026 0.000 1.254 150 S HN 0.715 nan 8.310 nan 0.000 0.571 151 A N 0.510 123.277 122.820 -0.088 0.000 2.594 151 A HA 0.805 5.125 4.320 0.000 0.000 0.295 151 A C -0.886 176.531 177.584 -0.279 0.000 1.071 151 A CA -0.869 51.054 52.037 -0.190 0.000 0.685 151 A CB 1.410 20.324 19.000 -0.143 0.000 1.285 151 A HN 1.567 nan 8.150 nan 0.000 0.405 152 M N 0.912 120.182 119.600 -0.549 0.000 2.575 152 M HA 0.748 5.228 4.480 0.000 0.000 0.284 152 M C -1.718 174.265 176.300 -0.529 0.000 1.253 152 M CA -0.639 54.386 55.300 -0.457 0.000 0.861 152 M CB 1.453 33.859 32.600 -0.324 0.000 1.733 152 M HN 0.464 nan 8.290 nan 0.000 0.462 153 L N 0.829 121.918 121.223 -0.223 0.000 2.399 153 L HA 0.798 5.138 4.340 0.000 0.000 0.266 153 L C 0.199 177.085 176.870 0.026 0.000 1.114 153 L CA -0.266 54.517 54.840 -0.096 0.000 0.804 153 L CB 1.499 43.555 42.059 -0.004 0.000 1.146 153 L HN 0.908 nan 8.230 nan 0.000 0.451 154 T N -0.534 114.090 114.554 0.116 0.000 2.802 154 T HA 0.287 4.637 4.350 0.000 0.000 0.311 154 T C -0.062 174.747 174.700 0.182 0.000 1.405 154 T CA -0.550 61.699 62.100 0.249 0.000 1.016 154 T CB 1.448 70.615 68.868 0.500 0.000 1.352 154 T HN 0.590 nan 8.240 nan 0.000 0.498 155 N N 0.573 119.374 118.700 0.169 0.000 2.436 155 N HA 0.325 5.065 4.740 0.000 0.000 0.178 155 N C -0.278 175.307 175.510 0.126 0.000 1.026 155 N CA 0.315 53.431 53.050 0.110 0.000 0.880 155 N CB 0.128 38.650 38.487 0.059 0.000 1.061 155 N HN 0.441 nan 8.380 nan 0.000 0.434 156 L N 0.329 121.650 121.223 0.164 0.000 2.422 156 L HA 0.580 4.920 4.340 0.000 0.000 0.264 156 L C -1.754 175.233 176.870 0.194 0.000 0.984 156 L CA -0.490 54.446 54.840 0.159 0.000 0.819 156 L CB 2.028 44.166 42.059 0.131 0.000 1.330 156 L HN -0.070 nan 8.230 nan 0.000 0.410 157 I N 5.942 126.603 120.570 0.151 0.000 2.468 157 I HA 0.413 4.583 4.170 0.000 0.000 0.284 157 I C -0.795 175.343 176.117 0.036 0.000 1.038 157 I CA -0.375 60.959 61.300 0.058 0.000 1.083 157 I CB 1.696 39.674 38.000 -0.037 0.000 1.223 157 I HN 0.474 nan 8.210 nan 0.000 0.443 158 I N 6.108 126.688 120.570 0.016 0.000 2.331 158 I HA 0.378 4.548 4.170 0.000 0.000 0.292 158 I C -0.445 175.717 176.117 0.075 0.000 0.998 158 I CA -0.239 61.151 61.300 0.150 0.000 1.267 158 I CB 0.881 39.026 38.000 0.242 0.000 1.386 158 I HN 0.349 nan 8.210 nan 0.000 0.476 159 F N 2.943 123.136 119.950 0.405 0.000 2.525 159 F HA 0.658 5.186 4.527 0.002 0.000 0.346 159 F C 1.183 177.228 175.800 0.409 0.000 1.072 159 F CA -0.383 57.846 58.000 0.382 0.000 1.033 159 F CB 0.699 39.957 39.000 0.430 0.000 1.324 159 F HN 0.365 nan 8.300 nan 0.000 0.491 160 G N -0.098 108.926 108.800 0.372 0.000 2.557 160 G HA2 0.483 4.443 3.960 0.000 0.000 0.292 160 G HA3 0.483 4.443 3.960 0.000 0.000 0.292 160 G C -2.715 172.346 174.900 0.268 0.000 1.237 160 G CA -1.434 43.723 45.100 0.095 0.000 0.978 160 G HN 0.315 nan 8.290 nan 0.000 0.498 161 P HA 0.145 nan 4.420 nan 0.000 0.271 161 P C 0.617 177.949 177.300 0.052 0.000 1.233 161 P CA 0.108 63.233 63.100 0.042 0.000 0.789 161 P CB 1.019 32.626 31.700 -0.155 0.000 0.951 162 G N 0.876 109.648 108.800 -0.046 0.000 2.735 162 G HA2 0.196 4.156 3.960 0.000 0.000 0.192 162 G HA3 0.196 4.156 3.960 0.000 0.000 0.192 162 G C -1.625 172.851 174.900 -0.707 0.000 1.547 162 G CA -0.605 44.465 45.100 -0.051 0.000 1.080 162 G HN 0.261 nan 8.290 nan 0.000 0.569 163 P HA 0.009 nan 4.420 nan 0.000 0.217 163 P C 0.514 177.158 177.300 -1.092 0.000 1.150 163 P CA 0.563 62.884 63.100 -1.298 0.000 0.832 163 P CB 0.104 31.400 31.700 -0.673 0.000 0.787 164 V N 1.204 120.585 119.914 -0.888 0.000 2.338 164 V HA 0.009 4.129 4.120 0.000 0.000 0.255 164 V C 1.498 177.208 176.094 -0.639 0.000 1.082 164 V CA 0.027 61.784 62.300 -0.905 0.000 0.951 164 V CB -0.019 31.449 31.823 -0.592 0.000 1.102 164 V HN -0.040 nan 8.190 nan 0.000 0.489 165 L N 4.121 124.904 121.223 -0.733 0.000 2.263 165 L HA -0.153 4.187 4.340 0.000 0.000 0.216 165 L C 2.047 178.620 176.870 -0.494 0.000 1.111 165 L CA 1.613 56.038 54.840 -0.692 0.000 0.773 165 L CB -0.610 40.835 42.059 -1.024 0.000 0.906 165 L HN 0.895 nan 8.230 nan 0.000 0.439 166 N N -0.935 117.543 118.700 -0.371 0.000 2.275 166 N HA -0.012 4.728 4.740 0.000 0.000 0.236 166 N C 0.352 175.793 175.510 -0.115 0.000 1.154 166 N CA -0.052 52.895 53.050 -0.171 0.000 0.866 166 N CB 0.231 38.684 38.487 -0.057 0.000 1.093 166 N HN 0.256 nan 8.380 nan 0.000 0.515 167 K N 1.343 121.652 120.400 -0.152 0.000 2.423 167 K HA 0.202 4.522 4.320 0.000 0.000 0.234 167 K C -0.789 175.789 176.600 -0.035 0.000 1.051 167 K CA -0.545 55.691 56.287 -0.085 0.000 1.021 167 K CB 0.259 32.688 32.500 -0.118 0.000 1.474 167 K HN -0.048 nan 8.250 nan 0.000 0.474 168 N N 2.640 121.366 118.700 0.042 0.000 2.453 168 N HA 0.075 4.815 4.740 0.000 0.000 0.253 168 N C -0.685 174.909 175.510 0.139 0.000 1.252 168 N CA 0.357 53.499 53.050 0.153 0.000 0.917 168 N CB 1.170 39.853 38.487 0.327 0.000 1.117 168 N HN 0.660 nan 8.380 nan 0.000 0.442 169 E N -0.182 120.098 120.200 0.134 0.000 2.388 169 E HA 0.359 4.709 4.350 0.000 0.000 0.280 169 E C -1.953 174.685 176.600 0.063 0.000 1.019 169 E CA -0.559 55.884 56.400 0.072 0.000 0.806 169 E CB 1.659 31.344 29.700 -0.025 0.000 1.246 169 E HN 0.145 nan 8.360 nan 0.000 0.443 170 V N 3.223 123.160 119.914 0.039 0.000 2.409 170 V HA 0.520 4.640 4.120 0.000 0.000 0.290 170 V C -0.474 175.633 176.094 0.022 0.000 1.017 170 V CA -0.515 61.818 62.300 0.055 0.000 0.841 170 V CB 1.573 33.458 31.823 0.104 0.000 1.003 170 V HN 0.561 nan 8.190 nan 0.000 0.426 171 R N 2.180 122.726 120.500 0.077 0.000 2.711 171 R HA 0.751 5.091 4.340 0.000 0.000 0.284 171 R C 0.232 176.635 176.300 0.170 0.000 0.968 171 R CA -0.433 55.742 56.100 0.125 0.000 0.924 171 R CB 2.249 32.663 30.300 0.190 0.000 1.162 171 R HN 0.851 nan 8.270 nan 0.000 0.465 172 G N 2.212 111.140 108.800 0.214 0.000 2.437 172 G HA2 0.325 4.285 3.960 0.000 0.000 0.319 172 G HA3 0.325 4.285 3.960 0.000 0.000 0.319 172 G C -0.156 174.900 174.900 0.260 0.000 1.158 172 G CA -0.662 44.569 45.100 0.219 0.000 0.899 172 G HN 0.365 nan 8.290 nan 0.000 0.502 173 I N 1.284 121.924 120.570 0.116 0.000 2.662 173 I HA -0.005 4.165 4.170 0.000 0.000 0.285 173 I C 0.472 176.612 176.117 0.038 0.000 1.161 173 I CA 0.003 61.323 61.300 0.034 0.000 1.415 173 I CB 0.578 38.528 38.000 -0.084 0.000 1.385 173 I HN -0.083 nan 8.210 nan 0.000 0.552 174 V N 8.144 128.089 119.914 0.053 0.000 2.432 174 V HA 0.290 4.410 4.120 0.000 0.000 0.275 174 V C 0.461 176.473 176.094 -0.137 0.000 1.043 174 V CA -0.599 61.518 62.300 -0.305 0.000 0.925 174 V CB 1.398 32.999 31.823 -0.370 0.000 0.985 174 V HN 0.429 nan 8.190 nan 0.000 0.466 175 L N 4.912 126.029 121.223 -0.177 0.000 2.309 175 L HA 0.583 4.923 4.340 0.000 0.000 0.282 175 L C 0.254 177.120 176.870 -0.006 0.000 1.036 175 L CA -0.754 54.074 54.840 -0.021 0.000 0.806 175 L CB 1.571 43.678 42.059 0.079 0.000 1.220 175 L HN 0.529 nan 8.230 nan 0.000 0.429 176 R N 2.708 123.206 120.500 -0.003 0.000 2.391 176 R HA 0.413 4.753 4.340 0.000 0.000 0.310 176 R C -1.485 174.798 176.300 -0.028 0.000 1.174 176 R CA -0.216 55.872 56.100 -0.020 0.000 1.118 176 R CB 0.321 30.603 30.300 -0.030 0.000 1.134 176 R HN 0.346 nan 8.270 nan 0.000 0.524 177 V N 4.658 124.541 119.914 -0.051 0.000 2.378 177 V HA 0.241 4.361 4.120 0.000 0.000 0.288 177 V C -0.406 175.552 176.094 -0.227 0.000 1.016 177 V CA -0.690 61.510 62.300 -0.167 0.000 0.840 177 V CB 1.379 33.017 31.823 -0.308 0.000 0.994 177 V HN 0.914 nan 8.190 nan 0.000 0.431 178 D N 4.710 125.002 120.400 -0.179 0.000 2.848 178 D HA -0.202 4.438 4.640 0.000 0.000 0.245 178 D C 0.407 176.650 176.300 -0.096 0.000 1.122 178 D CA 0.773 54.684 54.000 -0.148 0.000 0.769 178 D CB -1.143 39.532 40.800 -0.207 0.000 1.025 178 D HN 0.880 nan 8.370 nan 0.000 0.423 179 N N -0.230 118.430 118.700 -0.067 0.000 2.702 179 N HA -0.250 4.490 4.740 0.000 0.000 0.261 179 N C -0.764 174.730 175.510 -0.026 0.000 0.965 179 N CA 1.709 54.735 53.050 -0.040 0.000 0.795 179 N CB -0.198 38.271 38.487 -0.030 0.000 0.909 179 N HN 0.584 nan 8.380 nan 0.000 0.546 180 K N -0.115 120.270 120.400 -0.025 0.000 2.610 180 K HA 0.345 4.665 4.320 0.000 0.000 0.278 180 K C -1.673 174.938 176.600 0.018 0.000 0.964 180 K CA -0.805 55.486 56.287 0.007 0.000 0.859 180 K CB 0.854 33.367 32.500 0.022 0.000 1.434 180 K HN 0.033 nan 8.250 nan 0.000 0.410 181 N N 2.272 120.990 118.700 0.031 0.000 2.475 181 N HA 0.114 4.854 4.740 0.000 0.000 0.267 181 N C -1.100 174.450 175.510 0.066 0.000 1.169 181 N CA 0.000 53.034 53.050 -0.027 0.000 0.947 181 N CB 0.200 38.649 38.487 -0.062 0.000 1.061 181 N HN 0.454 nan 8.380 nan 0.000 0.466 182 Y N 2.285 122.500 120.300 -0.142 0.000 2.409 182 Y HA 0.479 5.029 4.550 -0.001 0.000 0.343 182 Y C -1.485 174.332 175.900 -0.138 0.000 0.973 182 Y CA -1.717 56.393 58.100 0.018 0.000 1.064 182 Y CB 0.674 39.256 38.460 0.202 0.000 1.207 182 Y HN 0.337 nan 8.280 nan 0.000 0.452 183 F N 8.425 128.140 119.950 -0.391 0.000 2.307 183 F HA 0.391 4.917 4.527 -0.000 0.000 0.369 183 F C -1.631 173.807 175.800 -0.603 0.000 1.076 183 F CA -2.396 55.362 58.000 -0.405 0.000 1.149 183 F CB 1.236 40.195 39.000 -0.068 0.000 1.410 183 F HN 0.418 nan 8.300 nan 0.000 0.481 184 P HA -0.165 nan 4.420 nan 0.000 0.229 184 P C 1.088 178.459 177.300 0.118 0.000 1.150 184 P CA 0.976 63.934 63.100 -0.236 0.000 0.765 184 P CB -0.359 31.244 31.700 -0.162 0.000 0.783 185 C N -2.175 117.205 119.300 0.133 0.000 2.525 185 C HA 0.443 4.903 4.460 0.000 0.000 0.313 185 C C 1.519 176.604 174.990 0.159 0.000 1.311 185 C CA -0.644 58.473 59.018 0.166 0.000 1.725 185 C CB -1.576 26.254 27.740 0.151 0.000 1.926 185 C HN 0.063 nan 8.230 nan 0.000 0.595 186 R N -0.717 119.897 120.500 0.190 0.000 2.526 186 R HA 0.145 4.485 4.340 0.000 0.000 0.346 186 R C 0.601 177.040 176.300 0.232 0.000 0.926 186 R CA -0.012 56.193 56.100 0.175 0.000 1.147 186 R CB -0.036 30.353 30.300 0.149 0.000 1.629 186 R HN 0.376 nan 8.270 nan 0.000 0.516 187 D N -0.074 120.505 120.400 0.299 0.000 2.379 187 D HA 0.108 4.748 4.640 0.000 0.000 0.208 187 D C 1.054 177.457 176.300 0.172 0.000 1.065 187 D CA 0.956 55.160 54.000 0.341 0.000 0.848 187 D CB 1.159 42.344 40.800 0.643 0.000 0.949 187 D HN 0.398 nan 8.370 nan 0.000 0.509 188 G N 0.657 109.575 108.800 0.196 0.000 2.194 188 G HA2 -0.304 3.656 3.960 0.000 0.000 0.236 188 G HA3 -0.304 3.656 3.960 0.000 0.000 0.236 188 G C 0.826 175.702 174.900 -0.041 0.000 0.987 188 G CA 0.156 45.336 45.100 0.133 0.000 0.635 188 G HN 0.306 nan 8.290 nan 0.000 0.520 189 F N 1.391 121.377 119.950 0.059 0.000 2.416 189 F HA 0.417 4.944 4.527 0.000 0.000 0.296 189 F C 2.039 177.908 175.800 0.115 0.000 1.099 189 F CA 1.729 59.748 58.000 0.032 0.000 1.427 189 F CB -0.068 38.944 39.000 0.020 0.000 1.079 189 F HN 0.971 nan 8.300 nan 0.000 0.536 190 G N 0.381 109.353 108.800 0.286 0.000 2.781 190 G HA2 0.142 4.102 3.960 0.000 0.000 0.683 190 G HA3 0.142 4.102 3.960 0.000 0.000 0.683 190 G C -0.506 174.491 174.900 0.162 0.000 1.390 190 G CA -0.539 44.669 45.100 0.181 0.000 0.850 190 G HN 0.878 nan 8.290 nan 0.000 0.557 191 S N -1.165 114.604 115.700 0.114 0.000 2.595 191 S HA 0.652 5.122 4.470 0.000 0.000 0.270 191 S C -0.164 174.483 174.600 0.078 0.000 1.145 191 S CA -0.425 57.828 58.200 0.089 0.000 0.825 191 S CB 0.991 64.233 63.200 0.070 0.000 1.107 191 S HN 1.489 nan 8.310 nan 0.000 0.461 192 I N 1.923 122.532 120.570 0.065 0.000 2.845 192 I HA 0.017 4.187 4.170 0.000 0.000 0.296 192 I C 0.023 176.183 176.117 0.072 0.000 1.216 192 I CA 0.522 61.866 61.300 0.073 0.000 1.438 192 I CB 0.209 38.244 38.000 0.059 0.000 1.342 192 I HN 0.515 nan 8.210 nan 0.000 0.577 193 M N 6.572 126.227 119.600 0.093 0.000 2.436 193 M HA 0.412 4.892 4.480 0.000 0.000 0.331 193 M C -0.571 175.811 176.300 0.138 0.000 1.135 193 M CA -0.472 54.891 55.300 0.106 0.000 0.987 193 M CB 1.620 34.278 32.600 0.098 0.000 1.687 193 M HN 0.482 nan 8.290 nan 0.000 0.445 194 Q N 2.299 122.202 119.800 0.172 0.000 2.342 194 Q HA 0.711 5.051 4.340 0.000 0.000 0.267 194 Q C -1.129 175.049 176.000 0.296 0.000 1.038 194 Q CA -0.474 55.503 55.803 0.289 0.000 0.832 194 Q CB 3.665 32.610 28.738 0.345 0.000 1.323 194 Q HN 0.689 nan 8.270 nan 0.000 0.448 195 M N 1.471 121.299 119.600 0.381 0.000 2.393 195 M HA 0.670 5.150 4.480 0.000 0.000 0.316 195 M C -1.661 174.890 176.300 0.417 0.000 1.087 195 M CA -0.608 54.877 55.300 0.308 0.000 0.937 195 M CB 1.730 34.479 32.600 0.247 0.000 1.668 195 M HN 0.743 nan 8.290 nan 0.000 0.438 196 A N 4.584 127.540 122.820 0.227 0.000 2.267 196 A HA 0.722 5.042 4.320 0.000 0.000 0.315 196 A C -1.729 176.070 177.584 0.358 0.000 1.297 196 A CA -0.387 51.779 52.037 0.214 0.000 0.865 196 A CB 0.297 19.192 19.000 -0.175 0.000 1.165 196 A HN 0.770 nan 8.150 nan 0.000 0.513 197 F N 2.111 122.225 119.950 0.274 0.000 2.569 197 F HA 0.571 5.098 4.527 -0.001 0.000 0.312 197 F C -0.851 175.165 175.800 0.359 0.000 1.109 197 F CA -1.120 57.041 58.000 0.268 0.000 0.919 197 F CB 1.911 41.076 39.000 0.275 0.000 1.211 197 F HN 0.559 nan 8.300 nan 0.000 0.446 198 C N 9.389 128.333 119.300 -0.592 0.000 2.386 198 C HA 0.455 4.915 4.460 0.000 0.000 0.318 198 C C -1.314 173.281 174.990 -0.659 0.000 1.128 198 C CA -1.606 57.215 59.018 -0.327 0.000 1.438 198 C CB 0.543 28.165 27.740 -0.196 0.000 1.987 198 C HN 0.739 nan 8.230 nan 0.000 0.426 199 P HA -0.121 nan 4.420 nan 0.000 0.220 199 P C 1.007 178.252 177.300 -0.091 0.000 1.148 199 P CA 1.578 64.522 63.100 -0.261 0.000 0.803 199 P CB 0.329 32.015 31.700 -0.023 0.000 0.782 200 E N -0.382 119.820 120.200 0.004 0.000 2.076 200 E HA -0.094 4.256 4.350 0.000 0.000 0.190 200 E C 0.327 176.813 176.600 -0.190 0.000 0.979 200 E CA 0.763 57.125 56.400 -0.063 0.000 0.807 200 E CB -0.518 29.166 29.700 -0.026 0.000 0.761 200 E HN 0.460 nan 8.360 nan 0.000 0.454 201 Y N 1.946 122.216 120.300 -0.050 0.000 2.594 201 Y HA 0.203 4.753 4.550 0.001 0.000 0.342 201 Y C 0.377 176.265 175.900 -0.020 0.000 1.010 201 Y CA -0.912 57.172 58.100 -0.028 0.000 1.270 201 Y CB 0.930 39.372 38.460 -0.031 0.000 1.125 201 Y HN -0.189 nan 8.280 nan 0.000 0.513 202 V N 2.593 122.573 119.914 0.110 0.000 2.713 202 V HA 0.727 4.847 4.120 0.000 0.000 0.307 202 V C -2.541 173.633 176.094 0.132 0.000 1.052 202 V CA -2.740 59.640 62.300 0.132 0.000 0.967 202 V CB 1.809 33.754 31.823 0.203 0.000 1.019 202 V HN 0.381 nan 8.190 nan 0.000 0.459 203 P HA 0.405 nan 4.420 nan 0.000 0.278 203 P C -0.507 176.889 177.300 0.160 0.000 1.266 203 P CA -0.017 63.157 63.100 0.122 0.000 0.807 203 P CB 1.386 33.139 31.700 0.088 0.000 1.094 204 T N -2.203 112.416 114.554 0.108 0.000 2.930 204 T HA 0.821 5.171 4.350 0.000 0.000 0.290 204 T C -0.428 174.260 174.700 -0.020 0.000 1.052 204 T CA -0.620 61.484 62.100 0.006 0.000 1.017 204 T CB 1.134 69.944 68.868 -0.096 0.000 1.137 204 T HN 0.486 nan 8.240 nan 0.000 0.511 205 F N -0.639 119.161 119.950 -0.251 0.000 2.745 205 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 205 F C -0.501 175.168 175.800 -0.218 0.000 1.155 205 F CA -0.999 56.793 58.000 -0.346 0.000 0.937 205 F CB 1.157 40.047 39.000 -0.184 0.000 1.361 205 F HN 0.607 nan 8.300 nan 0.000 0.472 206 D N -1.397 119.016 120.400 0.022 0.000 2.204 206 D HA 0.140 4.780 4.640 0.000 0.000 0.337 206 D C -0.335 176.065 176.300 0.166 0.000 1.054 206 D CA 0.156 54.202 54.000 0.076 0.000 0.869 206 D CB -0.538 40.303 40.800 0.069 0.000 1.548 206 D HN 0.490 nan 8.370 nan 0.000 0.530 221 K N 1.228 121.468 120.400 -0.268 0.000 2.098 221 K HA 0.683 5.003 4.320 0.000 0.000 0.257 221 K C -1.274 174.964 176.600 -0.604 0.000 0.999 221 K CA -0.479 55.616 56.287 -0.320 0.000 0.924 221 K CB 0.590 32.976 32.500 -0.189 0.000 1.028 221 K HN 0.625 nan 8.250 nan 0.000 0.466 222 Y N 0.280 120.155 120.300 -0.708 0.000 2.576 222 Y HA 0.384 4.934 4.550 -0.000 0.000 0.346 222 Y C -0.467 174.980 175.900 -0.756 0.000 1.018 222 Y CA -1.202 56.400 58.100 -0.830 0.000 1.050 222 Y CB 1.184 38.963 38.460 -1.136 0.000 1.280 222 Y HN 0.454 nan 8.280 nan 0.000 0.474 223 F N -0.707 119.037 119.950 -0.344 0.000 2.470 223 F HA 0.747 5.273 4.527 -0.000 0.000 0.329 223 F C -0.279 175.543 175.800 0.037 0.000 1.072 223 F CA -1.350 56.517 58.000 -0.221 0.000 0.989 223 F CB 0.881 39.687 39.000 -0.323 0.000 1.193 223 F HN 0.303 nan 8.300 nan 0.000 0.481 224 Q N 1.374 121.383 119.800 0.348 0.000 2.306 224 Q HA 0.176 4.516 4.340 0.000 0.000 0.241 224 Q C -1.041 175.200 176.000 0.401 0.000 0.948 224 Q CA -0.279 55.733 55.803 0.348 0.000 0.886 224 Q CB 0.923 29.831 28.738 0.283 0.000 1.227 224 Q HN 0.713 nan 8.270 nan 0.000 0.457 225 D N 3.924 124.514 120.400 0.316 0.000 2.325 225 D HA 0.089 4.729 4.640 0.000 0.000 0.251 225 D C -1.691 174.722 176.300 0.188 0.000 1.196 225 D CA -1.714 52.487 54.000 0.335 0.000 0.866 225 D CB 1.205 42.155 40.800 0.251 0.000 1.101 225 D HN 0.396 nan 8.370 nan 0.000 0.476 226 P HA -0.178 nan 4.420 nan 0.000 0.217 226 P C 1.032 178.401 177.300 0.115 0.000 1.148 226 P CA 0.973 64.139 63.100 0.110 0.000 0.828 226 P CB 0.206 31.902 31.700 -0.005 0.000 0.783 227 A N -0.335 122.500 122.820 0.024 0.000 1.969 227 A HA -0.133 4.187 4.320 0.000 0.000 0.218 227 A C 2.200 179.691 177.584 -0.155 0.000 1.169 227 A CA 1.263 53.273 52.037 -0.046 0.000 0.635 227 A CB -1.472 17.539 19.000 0.017 0.000 0.810 227 A HN 0.206 nan 8.150 nan 0.000 0.445 228 L N -0.569 120.585 121.223 -0.114 0.000 2.179 228 L HA 0.058 4.398 4.340 0.000 0.000 0.208 228 L C 2.116 178.948 176.870 -0.063 0.000 1.096 228 L CA 1.270 56.009 54.840 -0.167 0.000 0.779 228 L CB -0.315 41.669 42.059 -0.126 0.000 0.922 228 L HN 0.365 nan 8.230 nan 0.000 0.443 229 L N -1.199 120.048 121.223 0.040 0.000 2.131 229 L HA -0.193 4.147 4.340 0.000 0.000 0.210 229 L C 2.383 179.332 176.870 0.131 0.000 1.092 229 L CA 0.753 55.677 54.840 0.141 0.000 0.759 229 L CB -0.530 41.693 42.059 0.274 0.000 0.903 229 L HN 0.352 nan 8.230 nan 0.000 0.435 230 L N -0.500 120.693 121.223 -0.050 0.000 2.072 230 L HA -0.137 4.203 4.340 0.000 0.000 0.205 230 L C 2.392 179.064 176.870 -0.329 0.000 1.079 230 L CA 1.677 56.252 54.840 -0.442 0.000 0.752 230 L CB -0.309 41.418 42.059 -0.553 0.000 0.906 230 L HN 0.149 nan 8.230 nan 0.000 0.436 231 M N -1.731 117.711 119.600 -0.263 0.000 2.229 231 M HA -0.195 4.285 4.480 0.000 0.000 0.264 231 M C 2.247 178.438 176.300 -0.182 0.000 1.063 231 M CA 1.584 56.735 55.300 -0.249 0.000 1.114 231 M CB -0.557 31.880 32.600 -0.272 0.000 1.387 231 M HN 0.421 nan 8.290 nan 0.000 0.420 232 H N 0.847 119.797 119.070 -0.200 0.000 2.267 232 H HA -0.153 4.402 4.556 -0.000 0.000 0.297 232 H C 1.924 177.118 175.328 -0.224 0.000 1.080 232 H CA 2.028 57.965 56.048 -0.185 0.000 1.278 232 H CB 0.183 29.896 29.762 -0.083 0.000 1.365 232 H HN 0.174 nan 8.280 nan 0.000 0.489 233 E N 0.172 120.391 120.200 0.033 0.000 2.110 233 E HA -0.123 4.227 4.350 0.000 0.000 0.193 233 E C 2.356 178.901 176.600 -0.092 0.000 0.988 233 E CA 0.525 56.960 56.400 0.058 0.000 0.804 233 E CB -0.338 29.427 29.700 0.108 0.000 0.745 233 E HN 0.393 nan 8.360 nan 0.000 0.458 234 L N 0.740 121.852 121.223 -0.185 0.000 2.131 234 L HA -0.115 4.225 4.340 0.000 0.000 0.210 234 L C 2.274 178.980 176.870 -0.273 0.000 1.092 234 L CA 1.105 55.824 54.840 -0.202 0.000 0.759 234 L CB -0.534 41.379 42.059 -0.242 0.000 0.903 234 L HN 0.114 nan 8.230 nan 0.000 0.435 235 I N -1.717 118.623 120.570 -0.384 0.000 2.361 235 I HA -0.302 3.868 4.170 0.000 0.000 0.251 235 I C 2.339 178.028 176.117 -0.713 0.000 1.133 235 I CA 0.739 61.707 61.300 -0.553 0.000 1.413 235 I CB -0.437 37.234 38.000 -0.548 0.000 1.073 235 I HN 0.346 nan 8.210 nan 0.000 0.424 236 H N 0.041 118.870 119.070 -0.401 0.000 2.423 236 H HA -0.051 4.505 4.556 0.001 0.000 0.297 236 H C 2.456 177.685 175.328 -0.165 0.000 1.075 236 H CA 1.269 57.175 56.048 -0.237 0.000 1.342 236 H CB -0.244 29.468 29.762 -0.083 0.000 1.395 236 H HN 0.175 nan 8.280 nan 0.000 0.530 237 V N 1.144 121.039 119.914 -0.032 0.000 2.427 237 V HA -0.204 3.916 4.120 0.000 0.000 0.248 237 V C 2.639 178.700 176.094 -0.054 0.000 1.051 237 V CA 1.257 63.547 62.300 -0.016 0.000 1.048 237 V CB -0.665 31.143 31.823 -0.025 0.000 0.666 237 V HN 0.182 nan 8.190 nan 0.000 0.456 238 L N 0.137 121.253 121.223 -0.178 0.000 1.994 238 L HA -0.177 4.163 4.340 0.000 0.000 0.208 238 L C 2.409 179.282 176.870 0.005 0.000 1.071 238 L CA 2.137 56.886 54.840 -0.152 0.000 0.745 238 L CB -0.933 40.916 42.059 -0.351 0.000 0.892 238 L HN 0.438 nan 8.230 nan 0.000 0.431 239 H N -1.251 117.799 119.070 -0.032 0.000 2.353 239 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 239 H C 2.066 177.425 175.328 0.051 0.000 1.103 239 H CA 0.813 56.841 56.048 -0.032 0.000 1.293 239 H CB -0.446 29.280 29.762 -0.061 0.000 1.372 239 H HN 0.542 nan 8.280 nan 0.000 0.501 240 G N 0.891 109.792 108.800 0.169 0.000 2.433 240 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 240 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 240 G C 1.638 176.612 174.900 0.124 0.000 1.186 240 G CA 0.841 46.021 45.100 0.133 0.000 0.779 240 G HN 0.231 nan 8.290 nan 0.000 0.543 241 L N -1.101 120.172 121.223 0.083 0.000 2.129 241 L HA -0.111 4.229 4.340 0.000 0.000 0.212 241 L C 2.311 179.144 176.870 -0.061 0.000 1.087 241 L CA 0.908 55.748 54.840 0.001 0.000 0.757 241 L CB -0.362 41.656 42.059 -0.069 0.000 0.896 241 L HN 0.215 nan 8.230 nan 0.000 0.434 242 Y N -0.058 120.257 120.300 0.025 0.000 2.462 242 Y HA 0.154 4.704 4.550 -0.000 0.000 0.293 242 Y C 1.760 177.768 175.900 0.180 0.000 1.195 242 Y CA 0.437 58.569 58.100 0.052 0.000 1.276 242 Y CB -0.024 38.459 38.460 0.037 0.000 1.082 242 Y HN 0.268 nan 8.280 nan 0.000 0.514 243 G N 1.123 110.075 108.800 0.253 0.000 2.166 243 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 243 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 243 G C 0.558 175.600 174.900 0.237 0.000 0.986 243 G CA 0.686 45.935 45.100 0.248 0.000 0.683 243 G HN 0.468 nan 8.290 nan 0.000 0.527 244 M N -0.519 119.202 119.600 0.203 0.000 3.170 244 M HA 0.468 4.948 4.480 0.000 0.000 0.263 244 M C 0.088 176.391 176.300 0.005 0.000 1.153 244 M CA -0.457 54.901 55.300 0.097 0.000 0.949 244 M CB 0.560 33.177 32.600 0.029 0.000 1.291 244 M HN 0.138 nan 8.290 nan 0.000 0.550 245 Q N 2.068 121.897 119.800 0.048 0.000 2.323 245 Q HA 0.290 4.630 4.340 0.000 0.000 0.257 245 Q C -0.827 175.157 176.000 -0.027 0.000 1.022 245 Q CA -0.322 55.492 55.803 0.017 0.000 0.919 245 Q CB 1.189 29.933 28.738 0.011 0.000 1.220 245 Q HN 0.551 nan 8.270 nan 0.000 0.427 246 V N 4.921 124.803 119.914 -0.053 0.000 2.475 246 V HA -0.084 4.036 4.120 0.000 0.000 0.292 246 V C 0.964 177.065 176.094 0.012 0.000 1.003 246 V CA 0.590 62.878 62.300 -0.021 0.000 1.120 246 V CB 0.171 31.992 31.823 -0.003 0.000 0.937 246 V HN 0.994 nan 8.190 nan 0.000 0.476 247 S N 4.333 120.065 115.700 0.053 0.000 2.695 247 S HA -0.050 4.420 4.470 0.000 0.000 0.250 247 S C 1.332 175.966 174.600 0.057 0.000 1.355 247 S CA 0.544 58.753 58.200 0.016 0.000 0.965 247 S CB 0.144 63.387 63.200 0.071 0.000 0.987 247 S HN 0.861 nan 8.310 nan 0.000 0.576 248 S N 0.192 115.907 115.700 0.025 0.000 3.120 248 S HA -0.009 4.461 4.470 0.000 0.000 0.259 248 S C 0.651 175.292 174.600 0.067 0.000 1.191 248 S CA -0.332 57.889 58.200 0.035 0.000 1.257 248 S CB -1.717 61.494 63.200 0.019 0.000 0.964 248 S HN 0.672 nan 8.310 nan 0.000 0.473 249 H N 3.352 122.433 119.070 0.017 0.000 4.997 249 H HA -0.000 4.556 4.556 0.000 0.000 0.161 249 H C 0.808 176.152 175.328 0.027 0.000 1.063 249 H CA 0.338 56.405 56.048 0.032 0.000 1.376 249 H CB -0.424 29.366 29.762 0.047 0.000 1.589 249 H HN 0.696 nan 8.280 nan 0.000 0.922 250 E N 2.014 122.253 120.200 0.064 0.000 2.398 250 E HA 0.106 4.456 4.350 0.000 0.000 0.263 250 E C -0.193 176.441 176.600 0.057 0.000 1.046 250 E CA 0.036 56.472 56.400 0.060 0.000 0.908 250 E CB 1.285 31.010 29.700 0.041 0.000 0.963 250 E HN 0.248 nan 8.360 nan 0.000 0.431 266 I N 0.517 121.172 120.570 0.143 0.000 3.002 266 I HA 0.743 4.913 4.170 0.000 0.000 0.310 266 I C -0.157 175.998 176.117 0.062 0.000 1.087 266 I CA -0.835 60.537 61.300 0.121 0.000 1.017 266 I CB 2.355 40.446 38.000 0.152 0.000 1.226 266 I HN 0.291 nan 8.210 nan 0.000 0.443 267 S N 5.110 120.833 115.700 0.039 0.000 2.528 267 S HA 0.482 4.952 4.470 0.000 0.000 0.277 267 S C 1.198 175.794 174.600 -0.006 0.000 1.297 267 S CA 0.006 58.233 58.200 0.045 0.000 1.052 267 S CB 1.097 64.324 63.200 0.046 0.000 0.917 267 S HN 1.045 nan 8.310 nan 0.000 0.492 268 A N 2.543 125.374 122.820 0.018 0.000 1.986 268 A HA -0.160 4.160 4.320 0.000 0.000 0.220 268 A C 2.042 179.623 177.584 -0.006 0.000 1.171 268 A CA 2.077 54.065 52.037 -0.082 0.000 0.640 268 A CB -1.165 17.805 19.000 -0.050 0.000 0.811 268 A HN 1.030 nan 8.150 nan 0.000 0.451 269 E N 0.238 120.497 120.200 0.098 0.000 2.130 269 E HA -0.214 4.136 4.350 0.000 0.000 0.196 269 E C 1.857 178.573 176.600 0.192 0.000 0.998 269 E CA 1.785 58.285 56.400 0.167 0.000 0.806 269 E CB -0.155 29.604 29.700 0.098 0.000 0.738 269 E HN 0.584 nan 8.360 nan 0.000 0.459 270 E N 0.201 120.430 120.200 0.048 0.000 2.028 270 E HA -0.116 4.234 4.350 0.000 0.000 0.191 270 E C 2.341 178.801 176.600 -0.234 0.000 0.988 270 E CA 0.988 57.364 56.400 -0.041 0.000 0.799 270 E CB -0.431 29.101 29.700 -0.280 0.000 0.755 270 E HN 0.371 nan 8.360 nan 0.000 0.447 271 L N -0.126 120.866 121.223 -0.385 0.000 2.013 271 L HA -0.197 4.143 4.340 0.000 0.000 0.212 271 L C 2.597 179.376 176.870 -0.152 0.000 1.073 271 L CA 1.354 55.968 54.840 -0.378 0.000 0.753 271 L CB -0.645 41.159 42.059 -0.424 0.000 0.890 271 L HN 0.081 nan 8.230 nan 0.000 0.432 272 F N 0.137 120.035 119.950 -0.087 0.000 2.126 272 F HA -0.260 4.267 4.527 -0.001 0.000 0.299 272 F C 2.703 178.484 175.800 -0.031 0.000 1.096 272 F CA 1.737 59.681 58.000 -0.093 0.000 1.255 272 F CB -0.592 38.265 39.000 -0.238 0.000 0.997 272 F HN 0.042 nan 8.300 nan 0.000 0.479 273 T N -0.057 114.608 114.554 0.185 0.000 2.788 273 T HA -0.208 4.142 4.350 0.000 0.000 0.268 273 T C 1.595 176.318 174.700 0.038 0.000 1.044 273 T CA 1.253 63.355 62.100 0.003 0.000 1.139 273 T CB -0.543 68.136 68.868 -0.314 0.000 0.867 273 T HN 0.158 nan 8.240 nan 0.000 0.454 274 F N 1.425 121.389 119.950 0.023 0.000 2.039 274 F HA 0.278 4.805 4.527 -0.000 0.000 0.294 274 F C 1.662 177.487 175.800 0.041 0.000 1.130 274 F CA 1.599 59.657 58.000 0.097 0.000 1.189 274 F CB -0.585 38.506 39.000 0.151 0.000 0.983 274 F HN 0.413 nan 8.300 nan 0.000 0.471 275 G N -0.918 108.017 108.800 0.225 0.000 2.472 275 G HA2 0.328 4.288 3.960 0.000 0.000 0.205 275 G HA3 0.328 4.288 3.960 0.000 0.000 0.205 275 G C 0.421 175.426 174.900 0.174 0.000 1.270 275 G CA -0.208 44.973 45.100 0.134 0.000 0.974 275 G HN 1.504 nan 8.290 nan 0.000 0.542 276 G N -1.615 107.241 108.800 0.092 0.000 2.598 276 G HA2 -0.073 3.887 3.960 0.000 0.000 0.269 276 G HA3 -0.073 3.887 3.960 0.000 0.000 0.269 276 G C 1.054 176.011 174.900 0.096 0.000 1.289 276 G CA 1.261 46.414 45.100 0.089 0.000 0.926 276 G HN 1.478 nan 8.290 nan 0.000 0.567 277 Q N -0.120 119.731 119.800 0.086 0.000 2.291 277 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 277 Q C 2.299 178.336 176.000 0.061 0.000 0.976 277 Q CA 2.044 57.884 55.803 0.063 0.000 0.875 277 Q CB -0.302 28.470 28.738 0.055 0.000 0.927 277 Q HN 0.713 nan 8.270 nan 0.000 0.450 278 D N 0.852 121.301 120.400 0.082 0.000 2.221 278 D HA -0.131 4.509 4.640 0.000 0.000 0.204 278 D C 1.694 177.973 176.300 -0.035 0.000 0.982 278 D CA 1.231 55.242 54.000 0.018 0.000 0.857 278 D CB -0.038 40.732 40.800 -0.050 0.000 0.934 278 D HN 0.280 nan 8.370 nan 0.000 0.475 279 A N 0.551 123.372 122.820 0.001 0.000 2.019 279 A HA -0.181 4.139 4.320 0.000 0.000 0.219 279 A C 1.688 179.222 177.584 -0.084 0.000 1.164 279 A CA 1.187 53.183 52.037 -0.068 0.000 0.644 279 A CB -0.609 18.447 19.000 0.093 0.000 0.805 279 A HN 0.266 nan 8.150 nan 0.000 0.449 280 N N -0.411 118.280 118.700 -0.015 0.000 2.521 280 N HA 0.132 4.872 4.740 0.000 0.000 0.188 280 N C 1.028 176.529 175.510 -0.015 0.000 1.146 280 N CA -0.037 53.009 53.050 -0.008 0.000 0.893 280 N CB -0.092 38.401 38.487 0.010 0.000 0.975 280 N HN 0.421 nan 8.380 nan 0.000 0.451 281 L N 0.732 121.938 121.223 -0.028 0.000 2.478 281 L HA 0.104 4.444 4.340 0.000 0.000 0.223 281 L C 0.286 177.140 176.870 -0.026 0.000 1.140 281 L CA 0.345 55.187 54.840 0.003 0.000 0.842 281 L CB 0.047 42.143 42.059 0.062 0.000 0.953 281 L HN 0.159 nan 8.230 nan 0.000 0.452 282 I N 0.166 120.680 120.570 -0.094 0.000 2.352 282 I HA 0.036 4.206 4.170 0.000 0.000 0.290 282 I C 0.949 177.051 176.117 -0.026 0.000 1.036 282 I CA -0.323 60.917 61.300 -0.100 0.000 1.336 282 I CB 1.016 38.852 38.000 -0.273 0.000 1.407 282 I HN 0.076 nan 8.210 nan 0.000 0.497 283 S N 5.304 121.011 115.700 0.011 0.000 2.563 283 S HA 0.097 4.567 4.470 0.000 0.000 0.284 283 S C 1.114 175.742 174.600 0.045 0.000 1.331 283 S CA -0.535 57.683 58.200 0.030 0.000 1.047 283 S CB 0.859 64.082 63.200 0.039 0.000 0.859 283 S HN 0.471 nan 8.310 nan 0.000 0.514 284 I N 1.805 122.399 120.570 0.040 0.000 2.248 284 I HA -0.164 4.006 4.170 0.000 0.000 0.248 284 I C 2.010 178.160 176.117 0.055 0.000 1.107 284 I CA 1.491 62.818 61.300 0.046 0.000 1.373 284 I CB -0.792 37.223 38.000 0.024 0.000 1.055 284 I HN 0.657 nan 8.210 nan 0.000 0.418 285 D N 0.360 120.791 120.400 0.053 0.000 2.133 285 D HA -0.180 4.460 4.640 0.000 0.000 0.195 285 D C 2.367 178.720 176.300 0.088 0.000 0.997 285 D CA 1.514 55.551 54.000 0.062 0.000 0.840 285 D CB -0.269 40.566 40.800 0.057 0.000 0.947 285 D HN 0.342 nan 8.370 nan 0.000 0.452 286 I N 0.542 121.172 120.570 0.101 0.000 2.233 286 I HA -0.199 3.971 4.170 0.000 0.000 0.243 286 I C 2.247 178.432 176.117 0.114 0.000 1.093 286 I CA 0.901 62.276 61.300 0.124 0.000 1.380 286 I CB -0.109 37.964 38.000 0.122 0.000 1.067 286 I HN -0.081 nan 8.210 nan 0.000 0.413 287 K N 0.594 121.080 120.400 0.142 0.000 2.063 287 K HA -0.224 4.096 4.320 0.000 0.000 0.208 287 K C 1.994 178.702 176.600 0.181 0.000 1.048 287 K CA 1.540 57.964 56.287 0.230 0.000 0.928 287 K CB -0.345 32.307 32.500 0.254 0.000 0.713 287 K HN 0.355 nan 8.250 nan 0.000 0.442 288 N N 1.055 119.824 118.700 0.114 0.000 2.171 288 N HA -0.149 4.591 4.740 0.000 0.000 0.184 288 N C 1.101 176.684 175.510 0.122 0.000 1.021 288 N CA 1.209 54.308 53.050 0.081 0.000 0.854 288 N CB 0.087 38.595 38.487 0.035 0.000 0.994 288 N HN 0.109 nan 8.380 nan 0.000 0.426 289 D N 1.080 121.547 120.400 0.113 0.000 2.144 289 D HA -0.091 4.549 4.640 0.000 0.000 0.199 289 D C 2.153 178.520 176.300 0.113 0.000 0.984 289 D CA 0.527 54.595 54.000 0.114 0.000 0.834 289 D CB -0.191 40.688 40.800 0.131 0.000 0.955 289 D HN 0.330 nan 8.370 nan 0.000 0.465 290 L N -0.393 120.894 121.223 0.108 0.000 2.005 290 L HA -0.182 4.158 4.340 0.000 0.000 0.207 290 L C 2.482 179.405 176.870 0.089 0.000 1.072 290 L CA 1.028 55.922 54.840 0.089 0.000 0.744 290 L CB -0.706 41.403 42.059 0.084 0.000 0.895 290 L HN 0.049 nan 8.230 nan 0.000 0.433 291 Y N 1.165 121.415 120.300 -0.083 0.000 2.114 291 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 291 Y C 2.588 178.399 175.900 -0.147 0.000 1.165 291 Y CA 2.024 59.915 58.100 -0.349 0.000 1.148 291 Y CB -0.217 37.996 38.460 -0.412 0.000 0.972 291 Y HN 0.175 nan 8.280 nan 0.000 0.504 292 E N -0.095 120.194 120.200 0.149 0.000 2.110 292 E HA -0.227 4.123 4.350 0.000 0.000 0.193 292 E C 2.285 178.858 176.600 -0.044 0.000 0.988 292 E CA 1.109 57.550 56.400 0.067 0.000 0.804 292 E CB -0.136 29.631 29.700 0.112 0.000 0.745 292 E HN 0.304 nan 8.360 nan 0.000 0.458 293 K N 0.335 120.735 120.400 -0.000 0.000 2.057 293 K HA -0.112 4.208 4.320 0.000 0.000 0.206 293 K C 1.944 178.538 176.600 -0.009 0.000 1.050 293 K CA 1.616 57.911 56.287 0.014 0.000 0.935 293 K CB -0.295 32.243 32.500 0.065 0.000 0.715 293 K HN 0.049 nan 8.250 nan 0.000 0.439 294 T N 2.479 117.018 114.554 -0.024 0.000 2.788 294 T HA -0.137 4.213 4.350 0.000 0.000 0.268 294 T C 1.743 176.360 174.700 -0.140 0.000 1.044 294 T CA 1.098 63.198 62.100 0.001 0.000 1.139 294 T CB -0.185 68.717 68.868 0.056 0.000 0.867 294 T HN 0.143 nan 8.240 nan 0.000 0.454 295 L N 2.119 123.114 121.223 -0.379 0.000 2.042 295 L HA -0.054 4.286 4.340 0.000 0.000 0.210 295 L C 2.046 178.693 176.870 -0.370 0.000 1.076 295 L CA 1.791 56.145 54.840 -0.810 0.000 0.749 295 L CB -1.034 40.510 42.059 -0.859 0.000 0.893 295 L HN 0.314 nan 8.230 nan 0.000 0.432 296 N N -1.180 117.402 118.700 -0.197 0.000 2.058 296 N HA -0.223 4.517 4.740 0.000 0.000 0.191 296 N C 1.406 176.879 175.510 -0.060 0.000 1.037 296 N CA 1.331 54.317 53.050 -0.107 0.000 0.848 296 N CB -0.044 38.409 38.487 -0.057 0.000 1.021 296 N HN 0.384 nan 8.380 nan 0.000 0.422 297 D N -0.132 120.266 120.400 -0.004 0.000 2.158 297 D HA -0.186 4.454 4.640 0.000 0.000 0.197 297 D C 1.541 177.837 176.300 -0.006 0.000 0.995 297 D CA 1.177 55.187 54.000 0.015 0.000 0.846 297 D CB -0.416 40.453 40.800 0.114 0.000 0.941 297 D HN 0.453 nan 8.370 nan 0.000 0.456 298 Y N 1.057 121.262 120.300 -0.158 0.000 2.263 298 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 298 Y C 2.325 178.169 175.900 -0.093 0.000 1.130 298 Y CA 0.505 58.556 58.100 -0.083 0.000 1.179 298 Y CB -0.196 38.308 38.460 0.074 0.000 0.998 298 Y HN -0.077 nan 8.280 nan 0.000 0.532 299 K N -0.304 120.086 120.400 -0.018 0.000 2.057 299 K HA -0.148 4.172 4.320 0.000 0.000 0.207 299 K C 2.336 178.839 176.600 -0.161 0.000 1.049 299 K CA 1.206 57.425 56.287 -0.113 0.000 0.931 299 K CB -0.328 32.099 32.500 -0.121 0.000 0.714 299 K HN 0.231 nan 8.250 nan 0.000 0.440 300 A N 1.304 124.033 122.820 -0.150 0.000 1.933 300 A HA -0.131 4.189 4.320 0.000 0.000 0.218 300 A C 2.063 179.497 177.584 -0.250 0.000 1.175 300 A CA 1.252 53.190 52.037 -0.165 0.000 0.628 300 A CB -0.528 18.393 19.000 -0.131 0.000 0.814 300 A HN 0.186 nan 8.150 nan 0.000 0.444 301 I N -0.517 119.816 120.570 -0.395 0.000 2.439 301 I HA -0.196 3.974 4.170 0.000 0.000 0.251 301 I C 2.885 178.768 176.117 -0.390 0.000 1.139 301 I CA 0.798 61.746 61.300 -0.587 0.000 1.438 301 I CB -0.319 37.055 38.000 -1.043 0.000 1.085 301 I HN 0.361 nan 8.210 nan 0.000 0.427 302 A N 1.262 123.831 122.820 -0.419 0.000 1.902 302 A HA -0.267 4.053 4.320 0.000 0.000 0.217 302 A C 2.059 179.460 177.584 -0.305 0.000 1.181 302 A CA 2.317 53.913 52.037 -0.736 0.000 0.623 302 A CB -0.831 17.485 19.000 -1.140 0.000 0.818 302 A HN 0.486 nan 8.150 nan 0.000 0.443 303 N N -0.287 118.281 118.700 -0.219 0.000 2.084 303 N HA -0.183 4.557 4.740 0.000 0.000 0.190 303 N C 1.702 177.182 175.510 -0.049 0.000 1.030 303 N CA 2.107 55.093 53.050 -0.106 0.000 0.849 303 N CB -0.277 38.153 38.487 -0.096 0.000 1.012 303 N HN 0.514 nan 8.380 nan 0.000 0.423 304 K N 0.179 120.539 120.400 -0.067 0.000 2.002 304 K HA -0.071 4.249 4.320 0.000 0.000 0.209 304 K C 1.987 178.641 176.600 0.089 0.000 1.048 304 K CA 1.065 57.357 56.287 0.008 0.000 0.930 304 K CB -0.443 32.049 32.500 -0.013 0.000 0.714 304 K HN 0.245 nan 8.250 nan 0.000 0.438 305 L N 1.045 122.324 121.223 0.094 0.000 2.189 305 L HA -0.171 4.169 4.340 0.000 0.000 0.214 305 L C 1.480 178.460 176.870 0.183 0.000 1.097 305 L CA 1.474 56.441 54.840 0.211 0.000 0.764 305 L CB -0.212 41.900 42.059 0.088 0.000 0.900 305 L HN 0.211 nan 8.230 nan 0.000 0.436 306 S N -0.648 115.158 115.700 0.177 0.000 2.603 306 S HA -0.054 4.416 4.470 0.000 0.000 0.229 306 S C 1.299 175.962 174.600 0.105 0.000 0.972 306 S CA 0.495 58.828 58.200 0.222 0.000 0.935 306 S CB 0.005 63.286 63.200 0.134 0.000 0.769 306 S HN 0.592 nan 8.310 nan 0.000 0.536 307 Q N -0.303 119.535 119.800 0.063 0.000 2.126 307 Q HA 0.207 4.547 4.340 0.000 0.000 0.233 307 Q C -0.469 175.507 176.000 -0.039 0.000 0.788 307 Q CA -0.060 55.752 55.803 0.015 0.000 0.968 307 Q CB 0.988 29.733 28.738 0.012 0.000 1.163 307 Q HN 0.195 nan 8.270 nan 0.000 0.471 308 V N 2.599 122.457 119.914 -0.093 0.000 2.450 308 V HA -0.038 4.082 4.120 0.000 0.000 0.281 308 V C 1.281 177.228 176.094 -0.246 0.000 1.019 308 V CA 1.530 63.646 62.300 -0.306 0.000 1.062 308 V CB 0.713 32.045 31.823 -0.818 0.000 0.979 308 V HN 0.448 nan 8.190 nan 0.000 0.477 309 T N -0.243 114.197 114.554 -0.189 0.000 2.959 309 T HA 0.254 4.604 4.350 0.000 0.000 0.254 309 T C 0.569 175.203 174.700 -0.111 0.000 1.003 309 T CA 0.435 62.468 62.100 -0.112 0.000 0.950 309 T CB 0.440 69.272 68.868 -0.060 0.000 1.090 309 T HN 0.774 nan 8.240 nan 0.000 0.503 310 S N -0.317 115.296 115.700 -0.144 0.000 2.705 310 S HA 0.721 5.191 4.470 0.000 0.000 0.280 310 S C -1.413 173.138 174.600 -0.081 0.000 1.174 310 S CA -0.745 57.402 58.200 -0.088 0.000 0.823 310 S CB 1.699 64.870 63.200 -0.047 0.000 1.162 310 S HN 0.727 nan 8.310 nan 0.000 0.487 311 C N 1.888 121.178 119.300 -0.017 0.000 2.811 311 C HA 0.558 5.018 4.460 0.000 0.000 0.352 311 C C 1.389 176.384 174.990 0.008 0.000 1.098 311 C CA -0.130 58.904 59.018 0.027 0.000 1.295 311 C CB 0.063 27.847 27.740 0.073 0.000 1.758 311 C HN 1.184 nan 8.230 nan 0.000 0.488 312 N N 2.772 121.478 118.700 0.011 0.000 2.060 312 N HA -0.195 4.545 4.740 0.000 0.000 0.195 312 N C 0.343 175.846 175.510 -0.012 0.000 1.028 312 N CA 1.952 55.002 53.050 -0.001 0.000 0.861 312 N CB -0.170 38.318 38.487 0.001 0.000 1.029 312 N HN 0.805 nan 8.380 nan 0.000 0.428 313 D N 0.778 121.165 120.400 -0.022 0.000 2.393 313 D HA 0.093 4.733 4.640 0.000 0.000 0.232 313 D C -1.430 174.850 176.300 -0.035 0.000 1.192 313 D CA -2.212 51.766 54.000 -0.036 0.000 0.882 313 D CB 1.053 41.816 40.800 -0.061 0.000 1.038 313 D HN 0.191 nan 8.370 nan 0.000 0.499 314 P HA -0.134 nan 4.420 nan 0.000 0.221 314 P C 0.143 177.433 177.300 -0.017 0.000 1.145 314 P CA 0.655 63.746 63.100 -0.016 0.000 0.795 314 P CB 0.156 31.850 31.700 -0.011 0.000 0.775 315 N N 0.258 118.943 118.700 -0.026 0.000 3.111 315 N HA 0.239 4.979 4.740 0.000 0.000 0.302 315 N C -0.308 175.181 175.510 -0.036 0.000 1.317 315 N CA -0.110 52.928 53.050 -0.022 0.000 1.151 315 N CB -0.350 38.124 38.487 -0.021 0.000 1.456 315 N HN 0.206 nan 8.380 nan 0.000 0.547 316 I N 0.122 120.668 120.570 -0.040 0.000 2.611 316 I HA 0.023 4.193 4.170 0.000 0.000 0.287 316 I C -0.997 175.113 176.117 -0.011 0.000 1.184 316 I CA -0.789 60.461 61.300 -0.082 0.000 1.054 316 I CB 2.057 39.927 38.000 -0.217 0.000 1.257 316 I HN -0.014 nan 8.210 nan 0.000 0.435 317 D N 7.259 127.697 120.400 0.063 0.000 2.348 317 D HA 0.115 4.755 4.640 0.000 0.000 0.259 317 D C 1.369 177.778 176.300 0.181 0.000 1.296 317 D CA -0.078 53.990 54.000 0.112 0.000 0.931 317 D CB 0.828 41.705 40.800 0.128 0.000 1.067 317 D HN 0.586 nan 8.370 nan 0.000 0.503 318 I N 0.572 121.239 120.570 0.162 0.000 2.454 318 I HA -0.186 3.984 4.170 0.000 0.000 0.254 318 I C 0.685 176.999 176.117 0.328 0.000 1.156 318 I CA 1.069 62.541 61.300 0.287 0.000 1.433 318 I CB 0.037 38.112 38.000 0.125 0.000 1.082 318 I HN 0.027 nan 8.210 nan 0.000 0.432 319 D N 0.915 121.441 120.400 0.210 0.000 2.234 319 D HA -0.117 4.523 4.640 0.000 0.000 0.205 319 D C 2.378 178.794 176.300 0.193 0.000 0.962 319 D CA 1.231 55.346 54.000 0.192 0.000 0.855 319 D CB 0.143 41.019 40.800 0.127 0.000 0.951 319 D HN 0.379 nan 8.370 nan 0.000 0.500 320 S N -1.059 114.756 115.700 0.192 0.000 2.387 320 S HA -0.145 4.325 4.470 0.000 0.000 0.226 320 S C 1.686 176.315 174.600 0.048 0.000 1.026 320 S CA 0.716 58.985 58.200 0.115 0.000 0.972 320 S CB -0.227 63.043 63.200 0.117 0.000 0.814 320 S HN 0.209 nan 8.310 nan 0.000 0.477 321 Y N 1.845 122.123 120.300 -0.037 0.000 2.314 321 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 321 Y C 2.361 178.224 175.900 -0.062 0.000 1.129 321 Y CA 0.895 58.846 58.100 -0.248 0.000 1.201 321 Y CB -0.197 38.046 38.460 -0.363 0.000 0.999 321 Y HN 0.232 nan 8.280 nan 0.000 0.541 322 K N -0.116 120.510 120.400 0.377 0.000 2.103 322 K HA -0.235 4.085 4.320 0.000 0.000 0.207 322 K C 2.032 178.776 176.600 0.240 0.000 1.048 322 K CA 1.530 58.044 56.287 0.379 0.000 0.930 322 K CB -0.191 32.553 32.500 0.405 0.000 0.716 322 K HN 0.444 nan 8.250 nan 0.000 0.444 323 Q N 0.539 120.437 119.800 0.164 0.000 2.046 323 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 323 Q C 2.283 178.291 176.000 0.013 0.000 0.975 323 Q CA 1.287 57.157 55.803 0.113 0.000 0.836 323 Q CB -0.142 28.635 28.738 0.064 0.000 0.896 323 Q HN 0.355 nan 8.270 nan 0.000 0.428 324 I N -0.282 120.192 120.570 -0.161 0.000 2.226 324 I HA -0.306 3.864 4.170 0.000 0.000 0.245 324 I C 1.965 177.973 176.117 -0.182 0.000 1.100 324 I CA 1.417 62.542 61.300 -0.292 0.000 1.374 324 I CB -0.289 37.326 38.000 -0.643 0.000 1.057 324 I HN 0.237 nan 8.210 nan 0.000 0.413 325 Y N 0.071 120.359 120.300 -0.020 0.000 2.293 325 Y HA -0.257 4.293 4.550 0.000 0.000 0.291 325 Y C 2.766 178.725 175.900 0.098 0.000 1.137 325 Y CA 0.665 58.815 58.100 0.083 0.000 1.202 325 Y CB -0.125 38.468 38.460 0.222 0.000 0.990 325 Y HN 0.254 nan 8.280 nan 0.000 0.537 326 Q N 0.457 120.395 119.800 0.229 0.000 2.119 326 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 326 Q C 1.975 178.058 176.000 0.139 0.000 0.972 326 Q CA 1.331 57.282 55.803 0.248 0.000 0.847 326 Q CB 0.012 28.980 28.738 0.383 0.000 0.903 326 Q HN 0.575 nan 8.270 nan 0.000 0.433 327 Q N 0.043 119.893 119.800 0.082 0.000 2.123 327 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 327 Q C 2.008 177.996 176.000 -0.019 0.000 0.966 327 Q CA 0.960 56.786 55.803 0.037 0.000 0.845 327 Q CB 0.032 28.776 28.738 0.009 0.000 0.907 327 Q HN 0.221 nan 8.270 nan 0.000 0.439 328 K N 0.353 120.699 120.400 -0.089 0.000 1.978 328 K HA -0.192 4.128 4.320 0.000 0.000 0.214 328 K C 1.361 177.782 176.600 -0.298 0.000 1.049 328 K CA 1.607 57.739 56.287 -0.259 0.000 0.939 328 K CB -0.129 32.093 32.500 -0.463 0.000 0.721 328 K HN 0.198 nan 8.250 nan 0.000 0.441 329 Y N 1.216 121.363 120.300 -0.254 0.000 2.529 329 Y HA 0.097 4.647 4.550 -0.000 0.000 0.290 329 Y C 0.006 175.681 175.900 -0.374 0.000 1.177 329 Y CA -0.053 57.772 58.100 -0.459 0.000 1.305 329 Y CB 0.226 37.872 38.460 -1.355 0.000 1.047 329 Y HN 0.142 nan 8.280 nan 0.000 0.522 330 Q N -0.040 119.717 119.800 -0.071 0.000 2.454 330 Q HA -0.218 4.122 4.340 0.000 0.000 0.341 330 Q C -0.821 175.332 176.000 0.254 0.000 1.437 330 Q CA 0.849 56.715 55.803 0.104 0.000 0.935 330 Q CB -2.080 26.748 28.738 0.149 0.000 1.164 330 Q HN 0.568 nan 8.270 nan 0.000 0.373 331 F N -0.181 119.936 119.950 0.279 0.000 2.410 331 F HA 0.478 5.004 4.527 -0.000 0.000 0.324 331 F C 1.162 177.112 175.800 0.251 0.000 1.093 331 F CA -1.006 57.161 58.000 0.278 0.000 1.028 331 F CB 1.206 40.409 39.000 0.338 0.000 1.309 331 F HN -0.027 nan 8.300 nan 0.000 0.499 332 D N -0.122 120.535 120.400 0.428 0.000 2.552 332 D HA 0.287 4.927 4.640 0.000 0.000 0.239 332 D C -1.116 175.262 176.300 0.129 0.000 1.139 332 D CA -0.684 53.460 54.000 0.240 0.000 0.914 332 D CB 2.169 43.066 40.800 0.162 0.000 1.461 332 D HN 0.202 nan 8.370 nan 0.000 0.462 333 K N 0.922 121.334 120.400 0.020 0.000 2.185 333 K HA 0.256 4.576 4.320 0.000 0.000 0.269 333 K C -0.463 176.088 176.600 -0.082 0.000 0.987 333 K CA -0.695 55.515 56.287 -0.129 0.000 0.865 333 K CB 1.645 34.037 32.500 -0.180 0.000 1.090 333 K HN 0.313 nan 8.250 nan 0.000 0.450 334 D N 0.773 121.109 120.400 -0.107 0.000 2.361 334 D HA -0.053 4.587 4.640 0.000 0.000 0.239 334 D C 1.299 177.565 176.300 -0.057 0.000 1.200 334 D CA 0.277 54.237 54.000 -0.067 0.000 0.915 334 D CB 1.048 41.805 40.800 -0.071 0.000 1.170 334 D HN 0.547 nan 8.370 nan 0.000 0.444 335 S N 1.653 117.331 115.700 -0.036 0.000 2.374 335 S HA -0.257 4.213 4.470 0.000 0.000 0.227 335 S C 1.256 175.835 174.600 -0.035 0.000 1.037 335 S CA 1.362 59.545 58.200 -0.028 0.000 1.024 335 S CB -0.354 62.835 63.200 -0.018 0.000 0.861 335 S HN 0.647 nan 8.310 nan 0.000 0.456 336 N N 1.321 119.996 118.700 -0.041 0.000 2.463 336 N HA 0.186 4.926 4.740 0.000 0.000 0.181 336 N C 1.407 176.880 175.510 -0.062 0.000 1.078 336 N CA 0.996 54.020 53.050 -0.043 0.000 0.902 336 N CB -0.343 38.123 38.487 -0.035 0.000 0.970 336 N HN 0.732 nan 8.380 nan 0.000 0.451 337 G N 0.044 108.789 108.800 -0.092 0.000 2.253 337 G HA2 -0.271 3.689 3.960 0.000 0.000 0.209 337 G HA3 -0.271 3.689 3.960 0.000 0.000 0.209 337 G C -0.110 174.652 174.900 -0.229 0.000 0.997 337 G CA 0.046 45.056 45.100 -0.149 0.000 0.640 337 G HN 0.560 nan 8.290 nan 0.000 0.496 338 Q N 0.839 120.549 119.800 -0.149 0.000 2.263 338 Q HA 0.429 4.769 4.340 0.000 0.000 0.289 338 Q C -0.184 175.714 176.000 -0.170 0.000 1.061 338 Q CA -0.078 55.652 55.803 -0.122 0.000 0.927 338 Q CB -0.095 28.601 28.738 -0.070 0.000 1.154 338 Q HN 0.409 nan 8.270 nan 0.000 0.378 339 Y N 4.646 124.888 120.300 -0.096 0.000 2.511 339 Y HA 0.201 4.751 4.550 0.000 0.000 0.332 339 Y C 0.474 176.184 175.900 -0.317 0.000 1.177 339 Y CA 0.043 58.039 58.100 -0.172 0.000 1.422 339 Y CB 0.390 38.717 38.460 -0.222 0.000 1.271 339 Y HN 0.594 nan 8.280 nan 0.000 0.550 340 I N -0.199 120.296 120.570 -0.124 0.000 2.769 340 I HA 0.655 4.825 4.170 0.000 0.000 0.298 340 I C -1.345 174.736 176.117 -0.061 0.000 1.128 340 I CA -1.293 59.915 61.300 -0.155 0.000 1.031 340 I CB 1.767 39.734 38.000 -0.055 0.000 1.235 340 I HN 0.161 nan 8.210 nan 0.000 0.423 341 V N 4.248 124.138 119.914 -0.039 0.000 2.614 341 V HA 0.174 4.294 4.120 0.000 0.000 0.291 341 V C 0.246 176.434 176.094 0.157 0.000 1.049 341 V CA -0.238 62.174 62.300 0.187 0.000 1.038 341 V CB 0.994 32.871 31.823 0.090 0.000 0.980 341 V HN 0.835 nan 8.190 nan 0.000 0.481 342 N N 3.618 122.464 118.700 0.242 0.000 2.621 342 N HA 0.154 4.894 4.740 0.000 0.000 0.237 342 N C 0.862 176.500 175.510 0.213 0.000 0.997 342 N CA -0.330 52.833 53.050 0.187 0.000 0.918 342 N CB 1.305 39.908 38.487 0.194 0.000 1.122 342 N HN 0.689 nan 8.380 nan 0.000 0.510 343 E N 1.968 122.267 120.200 0.165 0.000 2.181 343 E HA -0.297 4.053 4.350 0.000 0.000 0.225 343 E C 0.616 177.379 176.600 0.271 0.000 1.073 343 E CA 2.405 58.931 56.400 0.211 0.000 0.916 343 E CB 0.048 29.837 29.700 0.148 0.000 0.793 343 E HN 0.599 nan 8.360 nan 0.000 0.472 344 D N 0.003 120.516 120.400 0.189 0.000 2.092 344 D HA -0.135 4.505 4.640 0.000 0.000 0.193 344 D C 1.771 178.173 176.300 0.170 0.000 0.994 344 D CA 1.250 55.346 54.000 0.160 0.000 0.828 344 D CB -0.165 40.702 40.800 0.112 0.000 0.963 344 D HN 0.163 nan 8.370 nan 0.000 0.450 345 K N -0.384 120.127 120.400 0.185 0.000 2.147 345 K HA -0.135 4.185 4.320 0.000 0.000 0.205 345 K C 2.135 178.857 176.600 0.202 0.000 1.049 345 K CA 0.588 56.981 56.287 0.177 0.000 0.936 345 K CB -0.288 32.328 32.500 0.194 0.000 0.722 345 K HN 0.190 nan 8.250 nan 0.000 0.446 346 F N 2.131 122.153 119.950 0.120 0.000 2.146 346 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 346 F C 2.482 178.333 175.800 0.084 0.000 1.096 346 F CA 1.345 59.397 58.000 0.087 0.000 1.275 346 F CB -0.004 39.026 39.000 0.049 0.000 1.008 346 F HN 0.003 nan 8.300 nan 0.000 0.480 347 Q N 0.449 120.289 119.800 0.067 0.000 2.119 347 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 347 Q C 2.292 178.296 176.000 0.007 0.000 0.972 347 Q CA 1.923 57.750 55.803 0.040 0.000 0.847 347 Q CB -0.158 28.696 28.738 0.192 0.000 0.903 347 Q HN 0.565 nan 8.270 nan 0.000 0.433 348 I N 0.287 120.870 120.570 0.020 0.000 2.252 348 I HA -0.279 3.891 4.170 0.000 0.000 0.245 348 I C 2.234 178.325 176.117 -0.042 0.000 1.102 348 I CA 0.578 61.885 61.300 0.011 0.000 1.385 348 I CB -0.158 37.860 38.000 0.030 0.000 1.064 348 I HN 0.261 nan 8.210 nan 0.000 0.414 349 L N -0.245 120.925 121.223 -0.089 0.000 2.141 349 L HA -0.230 4.110 4.340 0.000 0.000 0.209 349 L C 2.388 179.078 176.870 -0.299 0.000 1.094 349 L CA 1.767 56.507 54.840 -0.168 0.000 0.763 349 L CB -0.770 41.222 42.059 -0.111 0.000 0.908 349 L HN 0.198 nan 8.230 nan 0.000 0.437 350 Y N 0.347 120.339 120.300 -0.513 0.000 2.163 350 Y HA -0.199 4.350 4.550 -0.000 0.000 0.288 350 Y C 2.306 178.029 175.900 -0.296 0.000 1.136 350 Y CA 2.168 59.932 58.100 -0.559 0.000 1.147 350 Y CB -0.328 37.687 38.460 -0.742 0.000 0.987 350 Y HN 0.374 nan 8.280 nan 0.000 0.509 351 N N -1.077 117.629 118.700 0.009 0.000 2.084 351 N HA -0.234 4.506 4.740 0.000 0.000 0.190 351 N C 2.051 177.561 175.510 -0.000 0.000 1.030 351 N CA 1.210 54.356 53.050 0.160 0.000 0.849 351 N CB -0.369 38.226 38.487 0.181 0.000 1.012 351 N HN 0.245 nan 8.380 nan 0.000 0.423 352 S N 0.723 116.382 115.700 -0.068 0.000 2.365 352 S HA -0.098 4.372 4.470 0.000 0.000 0.225 352 S C 1.802 176.356 174.600 -0.075 0.000 1.039 352 S CA 0.929 59.101 58.200 -0.048 0.000 1.033 352 S CB -0.154 63.013 63.200 -0.055 0.000 0.887 352 S HN 0.181 nan 8.310 nan 0.000 0.447 353 I N 1.230 121.615 120.570 -0.308 0.000 2.439 353 I HA 0.007 4.177 4.170 0.000 0.000 0.251 353 I C 1.927 177.832 176.117 -0.354 0.000 1.139 353 I CA 1.142 62.216 61.300 -0.376 0.000 1.438 353 I CB -0.953 36.685 38.000 -0.603 0.000 1.085 353 I HN 0.411 nan 8.210 nan 0.000 0.427 354 M N -1.881 117.319 119.600 -0.666 0.000 2.461 354 M HA 0.059 4.539 4.480 0.000 0.000 0.255 354 M C 1.648 177.474 176.300 -0.791 0.000 1.137 354 M CA 0.971 55.699 55.300 -0.955 0.000 1.086 354 M CB -0.485 31.105 32.600 -1.684 0.000 1.356 354 M HN 0.175 nan 8.290 nan 0.000 0.487 355 Y N -1.065 119.168 120.300 -0.112 0.000 2.585 355 Y HA 0.328 4.879 4.550 0.000 0.000 0.272 355 Y C 2.346 178.202 175.900 -0.072 0.000 1.119 355 Y CA 0.202 58.279 58.100 -0.039 0.000 1.255 355 Y CB -0.560 37.879 38.460 -0.035 0.000 1.284 355 Y HN 0.215 nan 8.280 nan 0.000 0.499 356 G N 0.667 109.484 108.800 0.028 0.000 2.485 356 G HA2 -0.196 3.764 3.960 0.000 0.000 0.221 356 G HA3 -0.196 3.764 3.960 0.000 0.000 0.221 356 G C -0.076 174.466 174.900 -0.597 0.000 1.115 356 G CA 0.897 45.862 45.100 -0.225 0.000 0.751 356 G HN 0.194 nan 8.290 nan 0.000 0.567 357 F N 0.540 120.447 119.950 -0.071 0.000 2.612 357 F HA 0.502 5.029 4.527 0.000 0.000 0.332 357 F C 0.066 175.800 175.800 -0.110 0.000 1.167 357 F CA -1.096 56.847 58.000 -0.095 0.000 0.970 357 F CB 1.798 40.716 39.000 -0.137 0.000 1.234 357 F HN 0.031 nan 8.300 nan 0.000 0.453 358 T N -2.063 112.493 114.554 0.004 0.000 2.896 358 T HA 0.346 4.696 4.350 0.000 0.000 0.297 358 T C 0.625 175.251 174.700 -0.123 0.000 1.108 358 T CA -0.732 61.338 62.100 -0.051 0.000 1.004 358 T CB 2.205 71.056 68.868 -0.027 0.000 1.159 358 T HN 0.618 nan 8.240 nan 0.000 0.499 359 E N 0.245 120.331 120.200 -0.191 0.000 2.110 359 E HA -0.096 4.254 4.350 0.000 0.000 0.193 359 E C 1.624 178.007 176.600 -0.363 0.000 0.988 359 E CA 1.160 57.405 56.400 -0.258 0.000 0.804 359 E CB -0.166 29.377 29.700 -0.261 0.000 0.745 359 E HN 0.712 nan 8.360 nan 0.000 0.458 360 I N 0.999 121.292 120.570 -0.461 0.000 2.252 360 I HA -0.223 3.947 4.170 0.000 0.000 0.245 360 I C 2.205 178.214 176.117 -0.180 0.000 1.102 360 I CA 0.920 62.001 61.300 -0.364 0.000 1.385 360 I CB -0.155 37.657 38.000 -0.313 0.000 1.064 360 I HN 0.092 nan 8.210 nan 0.000 0.414 361 E N 0.560 120.680 120.200 -0.132 0.000 2.158 361 E HA -0.068 4.282 4.350 0.000 0.000 0.191 361 E C 2.306 178.881 176.600 -0.041 0.000 0.982 361 E CA 0.842 57.193 56.400 -0.081 0.000 0.823 361 E CB -0.162 29.485 29.700 -0.088 0.000 0.766 361 E HN 0.473 nan 8.360 nan 0.000 0.468 362 L N 0.164 121.362 121.223 -0.042 0.000 2.109 362 L HA -0.030 4.310 4.340 0.000 0.000 0.207 362 L C 2.377 179.297 176.870 0.083 0.000 1.086 362 L CA 1.161 56.029 54.840 0.047 0.000 0.760 362 L CB -0.540 41.501 42.059 -0.029 0.000 0.910 362 L HN 0.183 nan 8.230 nan 0.000 0.437 363 G N -0.336 108.438 108.800 -0.043 0.000 2.418 363 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 363 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 363 G C 1.646 176.584 174.900 0.064 0.000 1.158 363 G CA 0.746 45.827 45.100 -0.031 0.000 0.771 363 G HN 0.225 nan 8.290 nan 0.000 0.545 364 K N 0.480 120.894 120.400 0.023 0.000 1.978 364 K HA -0.087 4.233 4.320 0.000 0.000 0.214 364 K C 2.319 178.965 176.600 0.077 0.000 1.049 364 K CA 1.425 57.739 56.287 0.045 0.000 0.939 364 K CB -0.181 32.319 32.500 0.000 0.000 0.721 364 K HN 0.154 nan 8.250 nan 0.000 0.441 365 K N -0.572 119.873 120.400 0.074 0.000 2.585 365 K HA -0.110 4.210 4.320 0.000 0.000 0.194 365 K C 0.832 177.430 176.600 -0.004 0.000 1.037 365 K CA 0.622 56.926 56.287 0.028 0.000 0.964 365 K CB 0.039 32.542 32.500 0.005 0.000 0.787 365 K HN 0.146 nan 8.250 nan 0.000 0.488 366 F N 0.435 120.380 119.950 -0.009 0.000 2.688 366 F HA 0.085 4.613 4.527 0.000 0.000 0.310 366 F C 0.510 176.331 175.800 0.035 0.000 1.098 366 F CA -0.535 57.467 58.000 0.002 0.000 1.228 366 F CB 0.134 39.132 39.000 -0.002 0.000 1.042 366 F HN 0.063 nan 8.300 nan 0.000 0.557 367 N N 1.317 120.133 118.700 0.193 0.000 2.741 367 N HA -0.256 4.484 4.740 0.000 0.000 0.250 367 N C -0.886 174.840 175.510 0.359 0.000 1.115 367 N CA 0.575 53.744 53.050 0.197 0.000 0.724 367 N CB -1.612 36.916 38.487 0.068 0.000 1.090 367 N HN 0.354 nan 8.380 nan 0.000 0.558 368 I N -0.478 120.286 120.570 0.324 0.000 2.441 368 I HA 0.254 4.424 4.170 0.000 0.000 0.295 368 I C 0.654 176.710 176.117 -0.101 0.000 0.994 368 I CA -1.189 60.223 61.300 0.187 0.000 1.144 368 I CB 1.497 39.562 38.000 0.107 0.000 1.314 368 I HN 0.009 nan 8.210 nan 0.000 0.445 369 K N 4.158 124.332 120.400 -0.377 0.000 2.298 369 K HA 0.316 4.636 4.320 0.000 0.000 0.280 369 K C -0.368 176.024 176.600 -0.347 0.000 1.032 369 K CA -0.024 55.822 56.287 -0.734 0.000 0.958 369 K CB 0.706 32.704 32.500 -0.837 0.000 0.978 369 K HN 0.740 nan 8.250 nan 0.000 0.472 370 T N 1.066 115.366 114.554 -0.425 0.000 2.924 370 T HA 0.545 4.895 4.350 0.000 0.000 0.291 370 T C -0.256 174.025 174.700 -0.697 0.000 1.045 370 T CA -1.185 60.605 62.100 -0.515 0.000 1.015 370 T CB 1.004 69.646 68.868 -0.377 0.000 1.103 370 T HN 0.678 nan 8.240 nan 0.000 0.496 371 R N 1.286 121.231 120.500 -0.925 0.000 2.615 371 R HA 0.401 4.741 4.340 0.000 0.000 0.270 371 R C 1.003 177.231 176.300 -0.120 0.000 1.081 371 R CA -0.876 54.813 56.100 -0.685 0.000 1.154 371 R CB 0.247 30.169 30.300 -0.629 0.000 1.063 371 R HN 0.510 nan 8.270 nan 0.000 0.519 372 L N 1.659 122.863 121.223 -0.033 0.000 1.951 372 L HA -0.189 4.151 4.340 0.000 0.000 0.222 372 L C 0.765 177.692 176.870 0.095 0.000 1.078 372 L CA 2.687 57.550 54.840 0.038 0.000 0.778 372 L CB -0.434 41.651 42.059 0.044 0.000 0.893 372 L HN 0.959 nan 8.230 nan 0.000 0.436 373 S N -3.396 112.293 115.700 -0.018 0.000 2.638 373 S HA 0.217 4.687 4.470 0.000 0.000 0.302 373 S C 0.660 174.864 174.600 -0.659 0.000 1.096 373 S CA -0.276 57.830 58.200 -0.157 0.000 0.953 373 S CB 0.612 63.795 63.200 -0.029 0.000 1.107 373 S HN 0.334 nan 8.310 nan 0.000 0.503 374 Y N 1.895 121.381 120.300 -1.356 0.000 2.256 374 Y HA 0.007 4.556 4.550 -0.000 0.000 0.288 374 Y C 1.131 176.558 175.900 -0.788 0.000 1.155 374 Y CA 1.629 58.784 58.100 -1.576 0.000 1.203 374 Y CB -0.314 37.302 38.460 -1.407 0.000 0.980 374 Y HN 0.728 nan 8.280 nan 0.000 0.530 375 F N -0.213 119.596 119.950 -0.235 0.000 2.816 375 F HA 0.066 4.593 4.527 -0.001 0.000 0.302 375 F C 1.161 176.864 175.800 -0.161 0.000 1.178 375 F CA -0.186 57.731 58.000 -0.139 0.000 1.421 375 F CB -0.181 38.801 39.000 -0.031 0.000 1.114 375 F HN -0.212 nan 8.300 nan 0.000 0.573 376 S N 1.707 117.345 115.700 -0.104 0.000 2.533 376 S HA 0.081 4.551 4.470 0.000 0.000 0.282 376 S C 0.608 175.185 174.600 -0.039 0.000 1.304 376 S CA -0.576 57.596 58.200 -0.047 0.000 1.063 376 S CB 0.331 63.484 63.200 -0.078 0.000 0.881 376 S HN 0.041 nan 8.310 nan 0.000 0.493 377 M N 3.609 123.245 119.600 0.060 0.000 2.216 377 M HA -0.038 4.442 4.480 0.000 0.000 0.328 377 M C 0.170 176.524 176.300 0.090 0.000 1.062 377 M CA 0.820 56.195 55.300 0.126 0.000 1.012 377 M CB -0.312 32.455 32.600 0.279 0.000 1.622 377 M HN 0.481 nan 8.290 nan 0.000 0.448 378 N N 3.130 121.899 118.700 0.115 0.000 2.851 378 N HA 0.222 4.962 4.740 0.000 0.000 0.248 378 N C -0.578 175.040 175.510 0.181 0.000 1.221 378 N CA -0.216 52.878 53.050 0.075 0.000 0.847 378 N CB 0.307 38.793 38.487 -0.002 0.000 1.150 378 N HN 0.610 nan 8.380 nan 0.000 0.507 379 H N -0.085 119.014 119.070 0.048 0.000 2.889 379 H HA -0.044 4.511 4.556 -0.000 0.000 0.383 379 H C -0.112 175.233 175.328 0.028 0.000 1.433 379 H CA -0.341 55.725 56.048 0.030 0.000 1.461 379 H CB 0.741 30.514 29.762 0.018 0.000 1.475 379 H HN 0.307 nan 8.280 nan 0.000 0.611 380 D N 2.627 123.122 120.400 0.158 0.000 2.648 380 D HA -0.050 4.590 4.640 0.000 0.000 0.229 380 D C -1.796 174.555 176.300 0.085 0.000 1.119 380 D CA -0.558 53.496 54.000 0.090 0.000 0.850 380 D CB -0.013 40.819 40.800 0.054 0.000 1.169 380 D HN 0.312 nan 8.370 nan 0.000 0.489 381 P HA 0.081 nan 4.420 nan 0.000 0.274 381 P C -0.484 176.858 177.300 0.070 0.000 1.264 381 P CA -0.345 62.814 63.100 0.099 0.000 0.795 381 P CB 0.701 32.492 31.700 0.153 0.000 1.064 382 V N -1.004 118.942 119.914 0.053 0.000 3.049 382 V HA 0.393 4.513 4.120 0.000 0.000 0.309 382 V C -0.092 175.953 176.094 -0.082 0.000 1.148 382 V CA -0.786 61.508 62.300 -0.010 0.000 0.990 382 V CB 2.201 33.962 31.823 -0.104 0.000 1.039 382 V HN 0.561 nan 8.190 nan 0.000 0.430 383 K N 3.093 123.393 120.400 -0.166 0.000 2.206 383 K HA 0.584 4.904 4.320 0.000 0.000 0.264 383 K C -1.171 175.286 176.600 -0.238 0.000 0.967 383 K CA -0.653 55.406 56.287 -0.380 0.000 0.844 383 K CB 1.261 33.412 32.500 -0.582 0.000 1.099 383 K HN 0.531 nan 8.250 nan 0.000 0.441 384 I N 7.937 128.387 120.570 -0.200 0.000 2.282 384 I HA 0.151 4.321 4.170 0.000 0.000 0.290 384 I C -1.448 174.631 176.117 -0.063 0.000 1.090 384 I CA -2.506 58.749 61.300 -0.075 0.000 1.231 384 I CB 0.709 38.767 38.000 0.097 0.000 1.434 384 I HN 0.630 nan 8.210 nan 0.000 0.487 385 P HA -0.119 nan 4.420 nan 0.000 0.220 385 P C 0.546 177.851 177.300 0.008 0.000 1.148 385 P CA 1.139 64.218 63.100 -0.035 0.000 0.803 385 P CB 0.541 32.215 31.700 -0.044 0.000 0.782 386 N N -0.513 118.210 118.700 0.037 0.000 2.696 386 N HA 0.250 4.990 4.740 0.000 0.000 0.308 386 N C 1.047 176.612 175.510 0.092 0.000 1.915 386 N CA -0.218 52.867 53.050 0.059 0.000 0.906 386 N CB 0.055 38.576 38.487 0.057 0.000 1.284 386 N HN -0.125 nan 8.380 nan 0.000 0.488 387 L N 0.333 121.588 121.223 0.052 0.000 2.450 387 L HA -0.096 4.244 4.340 0.000 0.000 0.224 387 L C 1.500 178.408 176.870 0.064 0.000 1.149 387 L CA 0.971 55.814 54.840 0.006 0.000 0.816 387 L CB -0.033 41.918 42.059 -0.181 0.000 0.932 387 L HN 0.538 nan 8.230 nan 0.000 0.449 388 L N -1.182 120.076 121.223 0.060 0.000 2.591 388 L HA 0.028 4.368 4.340 0.000 0.000 0.228 388 L C 0.698 177.614 176.870 0.077 0.000 1.133 388 L CA 0.096 54.974 54.840 0.063 0.000 0.880 388 L CB -0.164 41.921 42.059 0.043 0.000 1.033 388 L HN 0.126 nan 8.230 nan 0.000 0.450 389 D N 0.655 121.112 120.400 0.095 0.000 2.411 389 D HA -0.004 4.636 4.640 0.000 0.000 0.225 389 D C 0.395 176.763 176.300 0.113 0.000 1.156 389 D CA -0.108 53.947 54.000 0.092 0.000 0.874 389 D CB 1.240 42.095 40.800 0.092 0.000 1.034 389 D HN -0.013 nan 8.370 nan 0.000 0.502 390 D N 1.755 122.207 120.400 0.085 0.000 2.322 390 D HA -0.131 4.509 4.640 0.000 0.000 0.210 390 D C 1.394 177.740 176.300 0.078 0.000 0.983 390 D CA 1.147 55.191 54.000 0.074 0.000 0.902 390 D CB 0.397 41.224 40.800 0.045 0.000 0.905 390 D HN 0.382 nan 8.370 nan 0.000 0.483 391 T N -0.567 114.040 114.554 0.088 0.000 3.067 391 T HA 0.055 4.405 4.350 0.000 0.000 0.261 391 T C 1.620 176.403 174.700 0.139 0.000 1.110 391 T CA 0.174 62.328 62.100 0.090 0.000 1.113 391 T CB 0.556 69.467 68.868 0.072 0.000 0.917 391 T HN 0.136 nan 8.240 nan 0.000 0.499 392 I N -1.370 119.315 120.570 0.192 0.000 3.300 392 I HA 0.290 4.460 4.170 0.000 0.000 0.279 392 I C 0.025 176.413 176.117 0.453 0.000 1.172 392 I CA 0.434 61.926 61.300 0.320 0.000 1.431 392 I CB 0.009 38.202 38.000 0.323 0.000 1.240 392 I HN 0.155 nan 8.210 nan 0.000 0.453 393 Y N 2.545 122.923 120.300 0.129 0.000 2.401 393 Y HA 0.359 4.909 4.550 0.000 0.000 0.330 393 Y C -0.779 175.109 175.900 -0.021 0.000 1.071 393 Y CA -1.388 56.695 58.100 -0.029 0.000 1.049 393 Y CB 1.038 39.357 38.460 -0.234 0.000 1.239 393 Y HN 0.210 nan 8.280 nan 0.000 0.437 394 N N 0.999 119.488 118.700 -0.352 0.000 2.453 394 N HA 0.287 5.027 4.740 0.000 0.000 0.290 394 N C -0.820 174.528 175.510 -0.271 0.000 1.250 394 N CA -0.774 52.168 53.050 -0.181 0.000 0.815 394 N CB 1.113 39.535 38.487 -0.107 0.000 1.381 394 N HN 0.483 nan 8.380 nan 0.000 0.510 395 D N -2.513 117.836 120.400 -0.085 0.000 2.344 395 D HA 0.057 4.697 4.640 0.000 0.000 0.242 395 D C 0.323 176.595 176.300 -0.047 0.000 1.159 395 D CA 0.068 54.047 54.000 -0.035 0.000 0.859 395 D CB -0.582 40.235 40.800 0.028 0.000 0.925 395 D HN 0.712 nan 8.370 nan 0.000 0.510 396 T N -4.480 110.014 114.554 -0.099 0.000 3.028 396 T HA 0.195 4.545 4.350 0.000 0.000 0.262 396 T C 0.936 175.583 174.700 -0.088 0.000 0.916 396 T CA -0.364 61.691 62.100 -0.074 0.000 0.873 396 T CB 0.035 68.864 68.868 -0.065 0.000 1.232 396 T HN 0.163 nan 8.240 nan 0.000 0.529 397 E N 0.724 120.837 120.200 -0.143 0.000 2.703 397 E HA 0.441 4.791 4.350 0.000 0.000 0.214 397 E C 1.290 177.768 176.600 -0.203 0.000 0.944 397 E CA -0.135 56.199 56.400 -0.110 0.000 1.299 397 E CB 1.094 30.751 29.700 -0.072 0.000 1.189 397 E HN 0.432 nan 8.360 nan 0.000 0.597 398 G N 1.949 110.424 108.800 -0.541 0.000 2.629 398 G HA2 -0.408 3.552 3.960 0.000 0.000 0.313 398 G HA3 -0.408 3.552 3.960 0.000 0.000 0.313 398 G C 0.639 175.138 174.900 -0.668 0.000 1.217 398 G CA 0.797 45.150 45.100 -1.244 0.000 0.994 398 G HN 0.261 nan 8.290 nan 0.000 0.549 399 F N 1.699 121.646 119.950 -0.006 0.000 2.416 399 F HA 0.151 4.678 4.527 -0.000 0.000 0.296 399 F C 1.757 177.615 175.800 0.097 0.000 1.099 399 F CA 0.543 58.657 58.000 0.190 0.000 1.427 399 F CB 0.093 39.292 39.000 0.331 0.000 1.079 399 F HN 0.112 nan 8.300 nan 0.000 0.536 400 N N 2.157 120.996 118.700 0.232 0.000 3.254 400 N HA 0.143 4.883 4.740 0.000 0.000 0.308 400 N C -0.443 175.108 175.510 0.068 0.000 1.281 400 N CA 0.278 53.416 53.050 0.147 0.000 1.212 400 N CB -0.302 38.269 38.487 0.140 0.000 1.478 400 N HN 0.234 nan 8.380 nan 0.000 0.548 401 I N 0.556 121.170 120.570 0.073 0.000 2.505 401 I HA -0.044 4.126 4.170 0.000 0.000 0.287 401 I C 1.774 177.906 176.117 0.026 0.000 1.104 401 I CA -0.085 61.234 61.300 0.031 0.000 1.387 401 I CB 0.774 38.799 38.000 0.042 0.000 1.404 401 I HN 0.274 nan 8.210 nan 0.000 0.528 402 E N 3.991 124.194 120.200 0.004 0.000 2.153 402 E HA -0.213 4.137 4.350 0.000 0.000 0.194 402 E C 2.019 178.620 176.600 0.003 0.000 0.988 402 E CA 1.579 57.977 56.400 -0.002 0.000 0.811 402 E CB 0.238 29.928 29.700 -0.017 0.000 0.746 402 E HN 0.818 nan 8.360 nan 0.000 0.466 403 S N 0.119 115.822 115.700 0.005 0.000 2.447 403 S HA -0.111 4.359 4.470 0.000 0.000 0.233 403 S C 1.411 176.021 174.600 0.016 0.000 1.006 403 S CA 0.838 59.043 58.200 0.007 0.000 0.957 403 S CB -0.124 63.080 63.200 0.006 0.000 0.773 403 S HN 0.177 nan 8.310 nan 0.000 0.507 404 K N 1.173 121.588 120.400 0.026 0.000 2.500 404 K HA 0.172 4.492 4.320 0.000 0.000 0.206 404 K C -0.163 176.457 176.600 0.033 0.000 1.034 404 K CA 0.283 56.592 56.287 0.035 0.000 1.179 404 K CB -0.074 32.459 32.500 0.055 0.000 0.884 404 K HN 0.233 nan 8.250 nan 0.000 0.493 405 D N 1.077 121.490 120.400 0.021 0.000 2.733 405 D HA -0.208 4.432 4.640 0.000 0.000 0.232 405 D C -0.089 176.226 176.300 0.025 0.000 1.161 405 D CA 0.700 54.710 54.000 0.015 0.000 0.653 405 D CB -0.838 39.969 40.800 0.012 0.000 1.052 405 D HN 0.355 nan 8.370 nan 0.000 0.424 406 L N -0.929 120.317 121.223 0.038 0.000 2.766 406 L HA 0.159 4.499 4.340 0.000 0.000 0.242 406 L C 2.229 179.130 176.870 0.051 0.000 1.136 406 L CA -0.151 54.725 54.840 0.060 0.000 0.933 406 L CB 0.091 42.208 42.059 0.096 0.000 1.241 406 L HN 0.034 nan 8.230 nan 0.000 0.522 407 K N 0.453 120.863 120.400 0.016 0.000 2.021 407 K HA -0.042 4.278 4.320 0.000 0.000 0.205 407 K C 1.257 177.815 176.600 -0.070 0.000 1.047 407 K CA 0.425 56.704 56.287 -0.014 0.000 0.943 407 K CB 0.165 32.647 32.500 -0.031 0.000 0.725 407 K HN 0.125 nan 8.250 nan 0.000 0.439 408 S N 1.224 116.884 115.700 -0.066 0.000 2.558 408 S HA -0.083 4.387 4.470 0.000 0.000 0.287 408 S C -0.221 174.315 174.600 -0.107 0.000 1.321 408 S CA 0.645 58.785 58.200 -0.100 0.000 1.048 408 S CB 0.017 63.185 63.200 -0.054 0.000 0.844 408 S HN 0.438 nan 8.310 nan 0.000 0.512 409 E N 1.925 122.016 120.200 -0.182 0.000 2.670 409 E HA -0.311 4.039 4.350 0.000 0.000 0.257 409 E C -0.424 176.216 176.600 0.068 0.000 1.186 409 E CA 1.020 57.363 56.400 -0.095 0.000 0.734 409 E CB -2.070 27.658 29.700 0.047 0.000 1.325 409 E HN 0.850 nan 8.360 nan 0.000 0.426 410 Y N -2.940 117.395 120.300 0.058 0.000 3.978 410 Y HA -0.349 4.201 4.550 0.000 0.000 0.219 410 Y C 1.510 177.479 175.900 0.114 0.000 1.153 410 Y CA 1.269 59.408 58.100 0.065 0.000 1.718 410 Y CB -1.971 36.494 38.460 0.007 0.000 1.541 410 Y HN 0.163 nan 8.280 nan 0.000 0.640 411 K N 0.023 120.535 120.400 0.187 0.000 2.281 411 K HA -0.146 4.174 4.320 0.000 0.000 0.203 411 K C 2.276 178.937 176.600 0.102 0.000 1.046 411 K CA 1.003 57.368 56.287 0.131 0.000 0.938 411 K CB -0.415 32.131 32.500 0.076 0.000 0.737 411 K HN 0.651 nan 8.250 nan 0.000 0.458 412 G N 0.796 109.673 108.800 0.129 0.000 2.470 412 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 412 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 412 G C 1.234 176.120 174.900 -0.022 0.000 1.121 412 G CA 0.364 45.552 45.100 0.147 0.000 0.766 412 G HN 0.340 nan 8.290 nan 0.000 0.553 413 Q N -0.563 119.162 119.800 -0.124 0.000 2.384 413 Q HA 0.110 4.450 4.340 0.000 0.000 0.207 413 Q C 0.612 176.278 176.000 -0.557 0.000 0.904 413 Q CA -0.519 54.899 55.803 -0.643 0.000 0.933 413 Q CB 0.267 28.861 28.738 -0.240 0.000 1.077 413 Q HN 0.292 nan 8.270 nan 0.000 0.522 414 N N 0.611 119.190 118.700 -0.201 0.000 2.513 414 N HA 0.017 4.757 4.740 0.000 0.000 0.268 414 N C 0.596 175.983 175.510 -0.205 0.000 1.180 414 N CA 0.366 53.167 53.050 -0.415 0.000 0.948 414 N CB 0.834 39.157 38.487 -0.274 0.000 1.083 414 N HN 0.185 nan 8.380 nan 0.000 0.455 415 M N 2.854 122.289 119.600 -0.274 0.000 2.288 415 M HA -0.023 4.457 4.480 0.000 0.000 0.266 415 M C 1.647 178.017 176.300 0.116 0.000 1.072 415 M CA 1.094 56.359 55.300 -0.058 0.000 1.132 415 M CB 0.084 32.534 32.600 -0.250 0.000 1.386 415 M HN 0.452 nan 8.290 nan 0.000 0.432 416 R N -0.504 119.985 120.500 -0.020 0.000 2.193 416 R HA 0.004 4.344 4.340 0.000 0.000 0.213 416 R C 1.952 178.271 176.300 0.032 0.000 1.055 416 R CA 0.679 56.787 56.100 0.013 0.000 0.995 416 R CB -0.045 30.231 30.300 -0.040 0.000 0.893 416 R HN 0.230 nan 8.270 nan 0.000 0.459 417 V N 0.568 120.498 119.914 0.026 0.000 2.391 417 V HA -0.051 4.069 4.120 0.000 0.000 0.237 417 V C 1.107 177.253 176.094 0.087 0.000 1.046 417 V CA 0.837 63.162 62.300 0.041 0.000 1.053 417 V CB -0.341 31.496 31.823 0.024 0.000 0.704 417 V HN 0.188 nan 8.190 nan 0.000 0.475 418 N N 1.329 120.116 118.700 0.146 0.000 3.111 418 N HA -0.019 4.721 4.740 0.000 0.000 0.302 418 N C 1.509 177.156 175.510 0.229 0.000 1.317 418 N CA 0.688 53.851 53.050 0.189 0.000 1.151 418 N CB 0.009 38.642 38.487 0.242 0.000 1.456 418 N HN 0.654 nan 8.380 nan 0.000 0.547 419 T N -2.183 112.445 114.554 0.123 0.000 2.721 419 T HA -0.240 4.110 4.350 0.000 0.000 0.268 419 T C 1.607 176.110 174.700 -0.329 0.000 1.038 419 T CA 1.492 63.553 62.100 -0.064 0.000 1.145 419 T CB -0.182 68.639 68.868 -0.078 0.000 0.858 419 T HN 0.268 nan 8.240 nan 0.000 0.459 420 N N 1.776 120.380 118.700 -0.160 0.000 2.457 420 N HA 0.201 4.941 4.740 0.000 0.000 0.180 420 N C 1.756 177.167 175.510 -0.165 0.000 1.050 420 N CA 0.796 53.740 53.050 -0.175 0.000 0.906 420 N CB -0.499 37.943 38.487 -0.075 0.000 0.968 420 N HN 0.551 nan 8.380 nan 0.000 0.445 421 A N -0.657 122.097 122.820 -0.111 0.000 2.238 421 A HA 0.209 4.529 4.320 0.000 0.000 0.208 421 A C 0.110 177.555 177.584 -0.230 0.000 1.177 421 A CA 0.118 52.097 52.037 -0.097 0.000 0.804 421 A CB -0.678 18.278 19.000 -0.072 0.000 0.823 421 A HN 0.428 nan 8.150 nan 0.000 0.482 422 F N -3.192 116.504 119.950 -0.422 0.000 2.613 422 F HA 0.866 5.393 4.527 -0.000 0.000 0.310 422 F C -0.895 174.736 175.800 -0.281 0.000 1.085 422 F CA -1.610 56.107 58.000 -0.471 0.000 0.945 422 F CB 1.157 39.675 39.000 -0.804 0.000 1.298 422 F HN -0.204 nan 8.300 nan 0.000 0.455 423 R N 1.789 122.193 120.500 -0.160 0.000 2.744 423 R HA 0.434 4.774 4.340 0.000 0.000 0.279 423 R C -0.836 175.466 176.300 0.004 0.000 0.977 423 R CA -0.879 55.117 56.100 -0.172 0.000 0.906 423 R CB 1.405 31.614 30.300 -0.151 0.000 1.197 423 R HN 0.734 nan 8.270 nan 0.000 0.463 424 N N 0.621 119.323 118.700 0.003 0.000 2.444 424 N HA 0.001 4.741 4.740 0.000 0.000 0.255 424 N C 0.712 176.197 175.510 -0.042 0.000 1.255 424 N CA -0.009 53.059 53.050 0.030 0.000 0.933 424 N CB 0.981 39.484 38.487 0.026 0.000 1.143 424 N HN 0.189 nan 8.380 nan 0.000 0.453 425 V N 0.809 120.683 119.914 -0.066 0.000 2.227 425 V HA -0.123 3.997 4.120 0.000 0.000 0.238 425 V C 0.558 176.530 176.094 -0.202 0.000 1.039 425 V CA 1.642 63.827 62.300 -0.193 0.000 0.990 425 V CB -0.239 31.450 31.823 -0.223 0.000 0.635 425 V HN 0.648 nan 8.190 nan 0.000 0.453 426 D N 0.000 120.319 120.400 -0.136 0.000 6.856 426 D HA 0.000 4.640 4.640 0.000 0.000 0.175 426 D CA 0.000 53.953 54.000 -0.079 0.000 0.868 426 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 426 D HN 0.000 nan 8.370 nan 0.000 0.683