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 2z69_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMEFQRVH QQLLQSHHLF EPLSPVQLQE LLASSDLVNL DKGAYVFRQG DATA SEQUENCE EPAHAFYYLI SGCVKIYRLT PXXXXXILEV TNERNTFAEA MMFMDTPNYV DATA SEQUENCE ATAQAVVPSQ LFRFSNKAYL RQLQDNTPLA LALLAKLSTR LHQRIDEIET DATA SEQUENCE LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 -2 G C 0.000 174.956 174.900 0.093 0.000 0.946 -2 G CA 0.000 45.150 45.100 0.083 0.000 0.502 -1 S N -1.788 113.956 115.700 0.072 0.000 1.637 -1 S HA -0.431 4.042 4.470 0.004 0.000 0.232 -1 S C 1.654 176.299 174.600 0.076 0.000 0.808 -1 S CA 2.686 60.924 58.200 0.063 0.000 1.437 -1 S CB -1.810 61.426 63.200 0.059 0.000 1.838 -1 S HN 1.879 nan 8.310 nan 0.000 0.525 0 H N 2.572 121.651 119.070 0.014 0.000 2.460 0 H HA 0.107 4.665 4.556 0.004 0.000 0.297 0 H C 1.361 176.699 175.328 0.016 0.000 1.103 0 H CA 2.056 58.111 56.048 0.012 0.000 1.292 0 H CB -0.307 29.462 29.762 0.011 0.000 1.376 0 H HN 0.576 nan 8.280 nan 0.000 0.531 1 M N 0.226 119.884 119.600 0.096 0.000 2.206 1 M HA -0.297 4.186 4.480 0.004 0.000 0.197 1 M C 0.781 177.146 176.300 0.109 0.000 0.375 1 M CA 0.589 55.938 55.300 0.081 0.000 0.410 1 M CB -0.631 31.986 32.600 0.029 0.000 1.204 1 M HN 0.453 nan 8.290 nan 0.000 0.932 2 E N 0.460 120.785 120.200 0.209 0.000 2.095 2 E HA -0.233 4.119 4.350 0.004 0.000 0.212 2 E C 1.313 177.989 176.600 0.127 0.000 1.044 2 E CA 2.336 58.867 56.400 0.219 0.000 0.857 2 E CB -0.271 29.545 29.700 0.193 0.000 0.764 2 E HN 0.756 nan 8.360 nan 0.000 0.462 3 F N 1.369 121.344 119.950 0.042 0.000 2.075 3 F HA -0.222 4.307 4.527 0.004 0.000 0.297 3 F C 2.875 178.699 175.800 0.040 0.000 1.113 3 F CA 2.227 60.266 58.000 0.064 0.000 1.218 3 F CB -0.309 38.752 39.000 0.101 0.000 0.984 3 F HN 0.053 nan 8.300 nan 0.000 0.472 4 Q N 0.479 120.346 119.800 0.112 0.000 2.079 4 Q HA -0.261 4.082 4.340 0.004 0.000 0.200 4 Q C 2.362 178.313 176.000 -0.082 0.000 0.974 4 Q CA 1.979 57.784 55.803 0.004 0.000 0.840 4 Q CB -0.293 28.472 28.738 0.044 0.000 0.898 4 Q HN 0.555 nan 8.270 nan 0.000 0.430 5 R N -0.623 119.832 120.500 -0.076 0.000 2.152 5 R HA -0.077 4.266 4.340 0.004 0.000 0.232 5 R C 1.813 178.024 176.300 -0.148 0.000 1.117 5 R CA 1.488 57.527 56.100 -0.100 0.000 0.981 5 R CB -0.452 29.782 30.300 -0.109 0.000 0.870 5 R HN 0.122 nan 8.270 nan 0.000 0.451 6 V N 0.745 120.508 119.914 -0.251 0.000 2.323 6 V HA -0.166 3.957 4.120 0.004 0.000 0.244 6 V C 1.483 177.319 176.094 -0.430 0.000 1.041 6 V CA 2.049 64.101 62.300 -0.413 0.000 1.025 6 V CB -0.515 30.910 31.823 -0.664 0.000 0.656 6 V HN 0.510 nan 8.190 nan 0.000 0.451 7 H N -1.486 117.440 119.070 -0.239 0.000 2.705 7 H HA 0.111 4.669 4.556 0.004 0.000 0.269 7 H C 2.122 177.304 175.328 -0.244 0.000 0.998 7 H CA 0.283 56.180 56.048 -0.250 0.000 1.193 7 H CB 0.504 29.980 29.762 -0.478 0.000 1.485 7 H HN 0.403 nan 8.280 nan 0.000 0.521 8 Q N 1.192 120.931 119.800 -0.102 0.000 2.084 8 Q HA -0.262 4.080 4.340 0.004 0.000 0.202 8 Q C 2.101 178.068 176.000 -0.055 0.000 0.978 8 Q CA 1.697 57.445 55.803 -0.091 0.000 0.844 8 Q CB 0.197 28.898 28.738 -0.062 0.000 0.898 8 Q HN 0.341 nan 8.270 nan 0.000 0.426 9 Q N 0.669 120.451 119.800 -0.029 0.000 2.061 9 Q HA -0.180 4.162 4.340 0.004 0.000 0.204 9 Q C 1.974 177.986 176.000 0.022 0.000 0.984 9 Q CA 1.826 57.631 55.803 0.003 0.000 0.846 9 Q CB -0.463 28.281 28.738 0.010 0.000 0.902 9 Q HN 0.563 nan 8.270 nan 0.000 0.421 10 L N -0.643 120.595 121.223 0.024 0.000 1.994 10 L HA -0.171 4.171 4.340 0.004 0.000 0.208 10 L C 2.155 179.003 176.870 -0.037 0.000 1.071 10 L CA 1.353 56.221 54.840 0.048 0.000 0.745 10 L CB -0.225 41.899 42.059 0.108 0.000 0.892 10 L HN 0.355 nan 8.230 nan 0.000 0.431 11 L N -0.830 120.277 121.223 -0.193 0.000 2.083 11 L HA -0.234 4.108 4.340 0.004 0.000 0.209 11 L C 2.524 179.413 176.870 0.032 0.000 1.083 11 L CA 1.168 55.830 54.840 -0.297 0.000 0.752 11 L CB -0.546 41.159 42.059 -0.590 0.000 0.899 11 L HN 0.381 nan 8.230 nan 0.000 0.433 12 Q N -0.340 119.479 119.800 0.032 0.000 2.500 12 Q HA -0.120 4.223 4.340 0.004 0.000 0.213 12 Q C 2.141 178.216 176.000 0.126 0.000 0.974 12 Q CA 1.299 57.159 55.803 0.095 0.000 0.918 12 Q CB -0.030 28.739 28.738 0.052 0.000 0.980 12 Q HN 0.588 nan 8.270 nan 0.000 0.505 13 S N -0.802 114.984 115.700 0.143 0.000 2.603 13 S HA -0.041 4.431 4.470 0.004 0.000 0.220 13 S C 0.445 175.193 174.600 0.247 0.000 0.967 13 S CA -0.168 58.135 58.200 0.172 0.000 0.920 13 S CB 0.073 63.375 63.200 0.170 0.000 0.773 13 S HN 0.305 nan 8.310 nan 0.000 0.529 14 H N 1.190 120.383 119.070 0.205 0.000 2.469 14 H HA 0.252 4.810 4.556 0.004 0.000 0.342 14 H C 1.069 176.444 175.328 0.078 0.000 1.115 14 H CA 0.053 56.232 56.048 0.218 0.000 1.204 14 H CB 1.355 31.338 29.762 0.368 0.000 1.492 14 H HN 0.530 nan 8.280 nan 0.000 0.499 15 H N 2.942 121.872 119.070 -0.233 0.000 2.489 15 H HA -0.065 4.493 4.556 0.004 0.000 0.295 15 H C 1.315 176.603 175.328 -0.067 0.000 1.082 15 H CA 1.334 57.307 56.048 -0.126 0.000 1.295 15 H CB 0.049 29.701 29.762 -0.184 0.000 1.380 15 H HN 0.455 nan 8.280 nan 0.000 0.548 16 L N -0.918 120.006 121.223 -0.498 0.000 2.313 16 L HA 0.025 4.368 4.340 0.004 0.000 0.214 16 L C 1.047 177.590 176.870 -0.544 0.000 1.119 16 L CA 0.782 55.273 54.840 -0.581 0.000 0.809 16 L CB -0.081 41.383 42.059 -0.991 0.000 0.933 16 L HN 0.330 nan 8.230 nan 0.000 0.449 17 F N -2.081 117.928 119.950 0.099 0.000 2.711 17 F HA 0.076 4.606 4.527 0.005 0.000 0.296 17 F C 2.390 178.207 175.800 0.027 0.000 1.096 17 F CA -0.180 57.845 58.000 0.041 0.000 1.280 17 F CB -0.072 38.886 39.000 -0.069 0.000 1.060 17 F HN -0.126 nan 8.300 nan 0.000 0.608 18 E N 2.365 122.677 120.200 0.187 0.000 2.130 18 E HA -0.192 4.160 4.350 0.004 0.000 0.196 18 E C -0.747 175.898 176.600 0.076 0.000 0.998 18 E CA 1.742 58.214 56.400 0.119 0.000 0.806 18 E CB -1.283 28.480 29.700 0.105 0.000 0.738 18 E HN 0.246 nan 8.360 nan 0.000 0.459 19 P HA 0.029 nan 4.420 nan 0.000 0.229 19 P C 0.142 177.454 177.300 0.021 0.000 1.160 19 P CA 0.319 63.437 63.100 0.030 0.000 0.777 19 P CB -0.052 31.657 31.700 0.015 0.000 0.814 20 L N 0.405 121.651 121.223 0.037 0.000 2.455 20 L HA 0.078 4.421 4.340 0.004 0.000 0.272 20 L C 1.176 178.059 176.870 0.022 0.000 1.174 20 L CA -0.441 54.412 54.840 0.023 0.000 0.869 20 L CB 0.157 42.249 42.059 0.056 0.000 1.130 20 L HN 0.066 nan 8.230 nan 0.000 0.474 21 S N 3.242 118.945 115.700 0.006 0.000 2.587 21 S HA 0.158 4.631 4.470 0.004 0.000 0.260 21 S C -1.701 172.905 174.600 0.010 0.000 1.353 21 S CA -1.040 57.163 58.200 0.006 0.000 0.995 21 S CB 0.678 63.877 63.200 -0.002 0.000 0.912 21 S HN 0.432 nan 8.310 nan 0.000 0.568 22 P HA -0.138 nan 4.420 nan 0.000 0.215 22 P C 1.634 178.939 177.300 0.009 0.000 1.163 22 P CA 0.988 64.091 63.100 0.006 0.000 0.894 22 P CB -0.204 31.497 31.700 0.001 0.000 0.791 23 V N -0.620 119.297 119.914 0.006 0.000 2.343 23 V HA -0.274 3.849 4.120 0.004 0.000 0.247 23 V C 2.522 178.622 176.094 0.010 0.000 1.051 23 V CA 1.867 64.171 62.300 0.007 0.000 1.036 23 V CB -1.276 30.548 31.823 0.002 0.000 0.654 23 V HN 0.178 nan 8.190 nan 0.000 0.451 24 Q N -0.784 119.019 119.800 0.006 0.000 2.084 24 Q HA -0.229 4.113 4.340 0.004 0.000 0.202 24 Q C 2.250 178.266 176.000 0.026 0.000 0.978 24 Q CA 1.717 57.522 55.803 0.003 0.000 0.844 24 Q CB -0.316 28.411 28.738 -0.018 0.000 0.898 24 Q HN 0.504 nan 8.270 nan 0.000 0.426 25 L N 0.985 122.229 121.223 0.035 0.000 2.056 25 L HA -0.224 4.119 4.340 0.004 0.000 0.207 25 L C 2.452 179.353 176.870 0.053 0.000 1.078 25 L CA 1.856 56.726 54.840 0.050 0.000 0.749 25 L CB -0.589 41.490 42.059 0.034 0.000 0.901 25 L HN 0.241 nan 8.230 nan 0.000 0.433 26 Q N -0.605 119.220 119.800 0.041 0.000 2.030 26 Q HA -0.319 4.024 4.340 0.004 0.000 0.204 26 Q C 2.163 178.193 176.000 0.051 0.000 0.986 26 Q CA 2.281 58.112 55.803 0.046 0.000 0.843 26 Q CB -0.219 28.537 28.738 0.031 0.000 0.904 26 Q HN 0.568 nan 8.270 nan 0.000 0.420 27 E N 0.225 120.449 120.200 0.040 0.000 2.085 27 E HA -0.198 4.154 4.350 0.004 0.000 0.194 27 E C 1.914 178.550 176.600 0.059 0.000 0.994 27 E CA 1.175 57.598 56.400 0.038 0.000 0.801 27 E CB -0.368 29.346 29.700 0.024 0.000 0.743 27 E HN 0.406 nan 8.360 nan 0.000 0.453 28 L N 0.131 121.404 121.223 0.084 0.000 2.012 28 L HA -0.122 4.221 4.340 0.004 0.000 0.210 28 L C 2.020 178.973 176.870 0.138 0.000 1.073 28 L CA 1.760 56.684 54.840 0.141 0.000 0.748 28 L CB -0.447 41.727 42.059 0.192 0.000 0.891 28 L HN 0.253 nan 8.230 nan 0.000 0.431 29 L N -0.566 120.733 121.223 0.126 0.000 2.291 29 L HA -0.077 4.266 4.340 0.004 0.000 0.214 29 L C 2.596 179.481 176.870 0.025 0.000 1.120 29 L CA 0.748 55.672 54.840 0.139 0.000 0.799 29 L CB -0.937 41.271 42.059 0.248 0.000 0.925 29 L HN 0.394 nan 8.230 nan 0.000 0.446 30 A N -0.738 122.095 122.820 0.023 0.000 2.019 30 A HA -0.114 4.209 4.320 0.004 0.000 0.219 30 A C 2.143 179.686 177.584 -0.069 0.000 1.164 30 A CA 1.577 53.600 52.037 -0.023 0.000 0.644 30 A CB -0.240 18.760 19.000 -0.000 0.000 0.805 30 A HN 0.348 nan 8.150 nan 0.000 0.449 31 S N -0.009 115.666 115.700 -0.042 0.000 2.574 31 S HA 0.310 4.783 4.470 0.004 0.000 0.242 31 S C 0.122 174.665 174.600 -0.094 0.000 0.982 31 S CA -0.235 57.931 58.200 -0.056 0.000 0.977 31 S CB 0.135 63.332 63.200 -0.005 0.000 0.814 31 S HN 0.399 nan 8.310 nan 0.000 0.464 32 S N 1.517 117.117 115.700 -0.167 0.000 2.648 32 S HA 0.676 5.149 4.470 0.004 0.000 0.305 32 S C -0.945 173.369 174.600 -0.477 0.000 1.094 32 S CA -0.759 57.284 58.200 -0.262 0.000 0.983 32 S CB 1.684 64.793 63.200 -0.151 0.000 1.101 32 S HN 0.257 nan 8.310 nan 0.000 0.514 33 D N 0.445 120.624 120.400 -0.368 0.000 2.661 33 D HA 0.489 5.131 4.640 0.004 0.000 0.228 33 D C -1.586 174.698 176.300 -0.027 0.000 1.183 33 D CA -0.452 53.382 54.000 -0.277 0.000 0.844 33 D CB 1.584 42.279 40.800 -0.174 0.000 1.555 33 D HN 0.342 nan 8.370 nan 0.000 0.453 34 L N 2.198 123.471 121.223 0.084 0.000 2.307 34 L HA 0.709 5.051 4.340 0.004 0.000 0.284 34 L C -1.300 175.559 176.870 -0.019 0.000 1.023 34 L CA -0.577 54.278 54.840 0.025 0.000 0.810 34 L CB 1.321 43.426 42.059 0.076 0.000 1.231 34 L HN 0.185 nan 8.230 nan 0.000 0.423 35 V N 4.078 123.961 119.914 -0.051 0.000 2.588 35 V HA 0.472 4.595 4.120 0.004 0.000 0.304 35 V C -0.631 175.445 176.094 -0.031 0.000 1.042 35 V CA -0.883 61.409 62.300 -0.014 0.000 0.877 35 V CB 1.817 33.660 31.823 0.033 0.000 0.996 35 V HN 0.686 nan 8.190 nan 0.000 0.425 36 N N 4.861 123.548 118.700 -0.022 0.000 2.424 36 N HA 0.614 5.357 4.740 0.004 0.000 0.271 36 N C -1.089 174.407 175.510 -0.024 0.000 0.985 36 N CA -0.314 52.719 53.050 -0.028 0.000 0.921 36 N CB 2.348 40.821 38.487 -0.023 0.000 1.149 36 N HN 0.542 nan 8.380 nan 0.000 0.492 37 L N 1.354 122.558 121.223 -0.032 0.000 2.329 37 L HA 0.389 4.731 4.340 0.004 0.000 0.279 37 L C 0.099 176.938 176.870 -0.051 0.000 1.014 37 L CA -1.000 53.815 54.840 -0.041 0.000 0.814 37 L CB 1.621 43.650 42.059 -0.050 0.000 1.257 37 L HN 0.227 nan 8.230 nan 0.000 0.424 38 D N 1.836 122.203 120.400 -0.056 0.000 2.357 38 D HA 0.046 4.689 4.640 0.004 0.000 0.242 38 D C 0.140 176.392 176.300 -0.080 0.000 1.153 38 D CA -0.121 53.842 54.000 -0.061 0.000 0.918 38 D CB 0.810 41.574 40.800 -0.059 0.000 1.181 38 D HN 0.266 nan 8.370 nan 0.000 0.435 39 K N 0.328 120.684 120.400 -0.074 0.000 2.477 39 K HA 0.074 4.396 4.320 0.004 0.000 0.275 39 K C 0.921 177.453 176.600 -0.114 0.000 1.054 39 K CA 1.029 57.266 56.287 -0.084 0.000 1.135 39 K CB -0.266 32.193 32.500 -0.069 0.000 0.854 39 K HN 0.636 nan 8.250 nan 0.000 0.484 40 G N 1.845 110.562 108.800 -0.139 0.000 2.157 40 G HA2 -0.281 3.682 3.960 0.004 0.000 0.248 40 G HA3 -0.281 3.682 3.960 0.004 0.000 0.248 40 G C 0.105 174.809 174.900 -0.326 0.000 0.979 40 G CA 0.071 45.052 45.100 -0.199 0.000 0.650 40 G HN 0.905 nan 8.290 nan 0.000 0.529 41 A N -0.641 122.022 122.820 -0.263 0.000 2.271 41 A HA 0.751 5.073 4.320 0.004 0.000 0.288 41 A C -0.316 177.099 177.584 -0.282 0.000 1.094 41 A CA -0.402 51.457 52.037 -0.296 0.000 0.828 41 A CB 0.526 19.439 19.000 -0.145 0.000 1.091 41 A HN 0.645 nan 8.150 nan 0.000 0.493 42 Y N 0.996 121.243 120.300 -0.089 0.000 2.335 42 Y HA 0.326 4.879 4.550 0.004 0.000 0.339 42 Y C 1.385 177.183 175.900 -0.170 0.000 0.987 42 Y CA -0.766 57.246 58.100 -0.147 0.000 1.140 42 Y CB 1.173 39.569 38.460 -0.107 0.000 1.173 42 Y HN 0.305 nan 8.280 nan 0.000 0.486 43 V N 3.685 123.519 119.914 -0.134 0.000 2.295 43 V HA -0.181 3.941 4.120 0.004 0.000 0.246 43 V C 0.152 176.159 176.094 -0.145 0.000 1.049 43 V CA 1.745 63.890 62.300 -0.259 0.000 1.024 43 V CB -0.829 30.684 31.823 -0.517 0.000 0.648 43 V HN 0.709 nan 8.190 nan 0.000 0.447 44 F N -3.032 116.809 119.950 -0.182 0.000 2.744 44 F HA 0.717 5.245 4.527 0.003 0.000 0.311 44 F C -0.884 174.734 175.800 -0.304 0.000 1.144 44 F CA -1.465 56.383 58.000 -0.253 0.000 0.938 44 F CB 1.184 39.840 39.000 -0.573 0.000 1.292 44 F HN -0.360 nan 8.300 nan 0.000 0.444 45 R N 1.390 121.917 120.500 0.046 0.000 2.711 45 R HA 0.272 4.614 4.340 0.004 0.000 0.284 45 R C -0.731 175.614 176.300 0.074 0.000 0.968 45 R CA -1.129 54.903 56.100 -0.115 0.000 0.924 45 R CB 2.110 32.235 30.300 -0.293 0.000 1.162 45 R HN 0.821 nan 8.270 nan 0.000 0.465 46 Q N 0.766 120.559 119.800 -0.012 0.000 2.320 46 Q HA -0.080 4.262 4.340 0.004 0.000 0.311 46 Q C 0.585 176.623 176.000 0.064 0.000 1.083 46 Q CA 1.957 57.788 55.803 0.046 0.000 1.001 46 Q CB 0.452 29.173 28.738 -0.029 0.000 1.074 46 Q HN 0.985 nan 8.270 nan 0.000 0.379 47 G N 3.572 112.437 108.800 0.107 0.000 2.194 47 G HA2 -0.228 3.735 3.960 0.004 0.000 0.236 47 G HA3 -0.228 3.735 3.960 0.004 0.000 0.236 47 G C 0.143 175.098 174.900 0.092 0.000 0.987 47 G CA 0.180 45.324 45.100 0.074 0.000 0.635 47 G HN 0.594 nan 8.290 nan 0.000 0.520 48 E N 1.981 122.287 120.200 0.177 0.000 2.343 48 E HA 0.347 4.700 4.350 0.004 0.000 0.269 48 E C -2.078 174.614 176.600 0.153 0.000 1.047 48 E CA -1.772 54.755 56.400 0.212 0.000 0.874 48 E CB 1.251 31.135 29.700 0.307 0.000 1.033 48 E HN 0.152 nan 8.360 nan 0.000 0.409 49 P HA -0.033 nan 4.420 nan 0.000 0.266 49 P C -1.317 175.690 177.300 -0.488 0.000 1.195 49 P CA 0.122 63.126 63.100 -0.161 0.000 0.768 49 P CB 0.544 32.246 31.700 0.003 0.000 0.838 50 A N 3.293 125.570 122.820 -0.905 0.000 2.582 50 A HA 0.317 4.639 4.320 0.004 0.000 0.336 50 A C 0.305 177.418 177.584 -0.785 0.000 1.445 50 A CA -0.264 50.949 52.037 -1.373 0.000 0.997 50 A CB -0.487 17.744 19.000 -1.282 0.000 1.148 50 A HN 0.596 nan 8.150 nan 0.000 0.514 51 H N 0.826 119.739 119.070 -0.261 0.000 3.170 51 H HA 0.458 5.017 4.556 0.005 0.000 0.264 51 H C 0.401 175.726 175.328 -0.005 0.000 1.113 51 H CA 0.955 56.950 56.048 -0.088 0.000 1.194 51 H CB 1.201 30.939 29.762 -0.040 0.000 1.553 51 H HN 0.735 nan 8.280 nan 0.000 0.538 52 A N 0.832 123.740 122.820 0.147 0.000 2.498 52 A HA 0.566 4.889 4.320 0.004 0.000 0.298 52 A C -1.158 176.458 177.584 0.054 0.000 1.075 52 A CA -0.676 51.377 52.037 0.026 0.000 0.714 52 A CB 1.428 20.350 19.000 -0.130 0.000 1.299 52 A HN 0.127 nan 8.150 nan 0.000 0.407 53 F N -0.759 119.025 119.950 -0.277 0.000 2.654 53 F HA 0.950 5.480 4.527 0.005 0.000 0.334 53 F C -1.406 174.100 175.800 -0.490 0.000 1.078 53 F CA -1.540 56.323 58.000 -0.229 0.000 0.986 53 F CB 0.923 39.893 39.000 -0.051 0.000 1.362 53 F HN 0.488 nan 8.300 nan 0.000 0.498 54 Y N -0.116 120.116 120.300 -0.113 0.000 2.581 54 Y HA 0.507 5.059 4.550 0.004 0.000 0.345 54 Y C -1.600 174.315 175.900 0.025 0.000 1.036 54 Y CA -1.272 56.655 58.100 -0.288 0.000 1.042 54 Y CB 1.996 39.916 38.460 -0.901 0.000 1.289 54 Y HN 0.730 nan 8.280 nan 0.000 0.471 55 Y N 2.649 123.109 120.300 0.267 0.000 2.338 55 Y HA 0.562 5.115 4.550 0.004 0.000 0.333 55 Y C -1.510 174.574 175.900 0.306 0.000 0.968 55 Y CA -1.315 57.005 58.100 0.366 0.000 1.123 55 Y CB 1.125 39.926 38.460 0.567 0.000 1.165 55 Y HN 0.619 nan 8.280 nan 0.000 0.452 56 L N 8.240 129.466 121.223 0.005 0.000 2.342 56 L HA 0.313 4.655 4.340 0.004 0.000 0.285 56 L C -0.011 176.764 176.870 -0.158 0.000 1.095 56 L CA 0.598 55.459 54.840 0.034 0.000 0.843 56 L CB -0.174 41.947 42.059 0.103 0.000 1.201 56 L HN 0.882 nan 8.230 nan 0.000 0.445 57 I N 1.915 122.487 120.570 0.004 0.000 2.185 57 I HA -0.033 4.139 4.170 0.004 0.000 0.235 57 I C 0.719 176.847 176.117 0.017 0.000 1.069 57 I CA 0.892 62.231 61.300 0.065 0.000 1.354 57 I CB -0.270 37.702 38.000 -0.046 0.000 1.093 57 I HN 0.742 nan 8.210 nan 0.000 0.411 58 S N -0.326 115.366 115.700 -0.013 0.000 2.548 58 S HA 0.809 5.281 4.470 0.004 0.000 0.286 58 S C -0.192 174.396 174.600 -0.020 0.000 1.098 58 S CA -0.166 58.028 58.200 -0.009 0.000 0.930 58 S CB 2.139 65.334 63.200 -0.008 0.000 1.070 58 S HN 0.765 nan 8.310 nan 0.000 0.480 59 G N -0.306 108.482 108.800 -0.021 0.000 2.418 59 G HA2 0.106 4.069 3.960 0.004 0.000 0.206 59 G HA3 0.106 4.069 3.960 0.004 0.000 0.206 59 G C -0.803 174.073 174.900 -0.040 0.000 1.202 59 G CA -0.294 44.788 45.100 -0.031 0.000 1.061 59 G HN 1.726 nan 8.290 nan 0.000 0.563 60 C N -0.778 118.487 119.300 -0.058 0.000 2.832 60 C HA 0.627 5.089 4.460 0.004 0.000 0.383 60 C C -0.448 174.472 174.990 -0.116 0.000 1.046 60 C CA -0.080 58.893 59.018 -0.075 0.000 1.242 60 C CB 0.572 28.276 27.740 -0.061 0.000 1.693 60 C HN 1.101 nan 8.230 nan 0.000 0.497 61 V N 6.130 125.939 119.914 -0.176 0.000 2.540 61 V HA 0.579 4.702 4.120 0.004 0.000 0.302 61 V C -0.299 175.643 176.094 -0.254 0.000 1.035 61 V CA -0.544 61.587 62.300 -0.282 0.000 0.873 61 V CB 2.057 33.563 31.823 -0.529 0.000 0.992 61 V HN 0.833 nan 8.190 nan 0.000 0.428 62 K N 5.277 125.576 120.400 -0.168 0.000 2.206 62 K HA 0.818 5.140 4.320 0.004 0.000 0.264 62 K C -1.355 175.237 176.600 -0.014 0.000 0.967 62 K CA -0.546 55.715 56.287 -0.043 0.000 0.844 62 K CB 1.874 34.399 32.500 0.042 0.000 1.099 62 K HN 0.550 nan 8.250 nan 0.000 0.441 63 I N 4.267 124.833 120.570 -0.005 0.000 2.436 63 I HA 0.438 4.610 4.170 0.004 0.000 0.289 63 I C -1.266 174.896 176.117 0.074 0.000 1.010 63 I CA -1.106 60.137 61.300 -0.094 0.000 1.098 63 I CB 1.231 39.161 38.000 -0.117 0.000 1.266 63 I HN 0.792 nan 8.210 nan 0.000 0.434 64 Y N 3.324 123.602 120.300 -0.037 0.000 2.592 64 Y HA 0.703 5.255 4.550 0.003 0.000 0.334 64 Y C -1.109 174.795 175.900 0.006 0.000 1.136 64 Y CA -1.332 56.761 58.100 -0.012 0.000 1.042 64 Y CB 1.124 39.571 38.460 -0.022 0.000 1.325 64 Y HN 0.371 nan 8.280 nan 0.000 0.457 65 R N 1.317 121.910 120.500 0.156 0.000 2.700 65 R HA 0.895 5.237 4.340 0.004 0.000 0.253 65 R C -0.315 176.077 176.300 0.155 0.000 1.091 65 R CA -0.530 55.627 56.100 0.095 0.000 1.104 65 R CB 1.140 31.485 30.300 0.075 0.000 1.202 65 R HN 0.830 nan 8.270 nan 0.000 0.532 66 L N -0.301 120.981 121.223 0.097 0.000 2.365 66 L HA 0.678 5.020 4.340 0.004 0.000 0.267 66 L C 0.609 177.517 176.870 0.063 0.000 1.033 66 L CA -0.745 54.150 54.840 0.091 0.000 0.802 66 L CB 1.182 43.282 42.059 0.068 0.000 1.267 66 L HN 0.862 nan 8.230 nan 0.000 0.457 67 T N -1.253 113.332 114.554 0.051 0.000 2.940 67 T HA 0.792 5.144 4.350 0.004 0.000 0.288 67 T C -1.450 173.267 174.700 0.029 0.000 1.033 67 T CA -0.881 61.242 62.100 0.037 0.000 1.033 67 T CB 0.366 69.253 68.868 0.031 0.000 1.079 67 T HN 0.870 nan 8.240 nan 0.000 0.496 75 L N -0.414 120.867 121.223 0.097 0.000 2.488 75 L HA 0.619 4.961 4.340 0.004 0.000 0.186 75 L C 0.874 177.776 176.870 0.054 0.000 1.124 75 L CA 0.770 55.654 54.840 0.073 0.000 0.838 75 L CB 0.720 42.825 42.059 0.078 0.000 1.107 75 L HN 0.701 nan 8.230 nan 0.000 0.494 76 E N -0.529 119.698 120.200 0.045 0.000 2.388 76 E HA 0.252 4.604 4.350 0.004 0.000 0.282 76 E C -1.808 174.788 176.600 -0.007 0.000 1.026 76 E CA -0.413 56.002 56.400 0.025 0.000 0.820 76 E CB 2.528 32.251 29.700 0.038 0.000 1.226 76 E HN -0.203 nan 8.360 nan 0.000 0.432 77 V N 3.382 123.288 119.914 -0.013 0.000 2.334 77 V HA 0.218 4.341 4.120 0.004 0.000 0.267 77 V C 0.005 176.071 176.094 -0.047 0.000 1.040 77 V CA -0.324 61.951 62.300 -0.041 0.000 0.866 77 V CB 1.024 32.830 31.823 -0.029 0.000 1.019 77 V HN 0.715 nan 8.190 nan 0.000 0.468 78 T N 5.513 120.006 114.554 -0.102 0.000 2.831 78 T HA 0.032 4.385 4.350 0.004 0.000 0.291 78 T C 0.497 175.174 174.700 -0.039 0.000 0.981 78 T CA 0.213 62.267 62.100 -0.076 0.000 1.174 78 T CB -0.225 68.523 68.868 -0.200 0.000 0.929 78 T HN 0.566 nan 8.240 nan 0.000 0.532 79 N N 3.263 121.967 118.700 0.007 0.000 2.525 79 N HA 0.075 4.817 4.740 0.004 0.000 0.271 79 N C 0.417 175.927 175.510 0.001 0.000 1.194 79 N CA -0.280 52.776 53.050 0.010 0.000 0.964 79 N CB 0.761 39.269 38.487 0.035 0.000 1.126 79 N HN 0.615 nan 8.380 nan 0.000 0.452 80 E N 1.241 121.437 120.200 -0.007 0.000 2.467 80 E HA -0.089 4.263 4.350 0.004 0.000 0.264 80 E C 0.202 176.782 176.600 -0.032 0.000 1.020 80 E CA 0.431 56.817 56.400 -0.024 0.000 0.945 80 E CB 0.437 30.140 29.700 0.004 0.000 0.942 80 E HN 0.384 nan 8.360 nan 0.000 0.449 81 R N 0.785 121.192 120.500 -0.155 0.000 3.854 81 R HA -0.136 4.206 4.340 0.004 0.000 0.352 81 R C -0.888 175.354 176.300 -0.097 0.000 1.156 81 R CA 0.386 56.412 56.100 -0.123 0.000 0.917 81 R CB -2.178 28.219 30.300 0.162 0.000 1.471 81 R HN 0.598 nan 8.270 nan 0.000 0.521 82 N N 0.297 118.856 118.700 -0.235 0.000 2.262 82 N HA 0.330 5.072 4.740 0.004 0.000 0.295 82 N C -0.062 175.482 175.510 0.055 0.000 1.161 82 N CA -0.230 52.862 53.050 0.070 0.000 0.767 82 N CB 2.182 40.764 38.487 0.159 0.000 1.499 82 N HN 0.087 nan 8.380 nan 0.000 0.476 83 T N -1.096 113.607 114.554 0.249 0.000 2.927 83 T HA 0.768 5.121 4.350 0.004 0.000 0.281 83 T C -0.281 174.700 174.700 0.467 0.000 0.998 83 T CA -0.518 61.770 62.100 0.314 0.000 1.019 83 T CB 0.581 69.605 68.868 0.260 0.000 1.061 83 T HN 0.428 nan 8.240 nan 0.000 0.518 84 F N -2.117 118.059 119.950 0.376 0.000 2.631 84 F HA 0.744 5.273 4.527 0.004 0.000 0.308 84 F C 0.450 176.538 175.800 0.480 0.000 1.097 84 F CA -0.972 57.240 58.000 0.354 0.000 0.952 84 F CB 1.083 40.244 39.000 0.269 0.000 1.307 84 F HN 1.028 nan 8.300 nan 0.000 0.450 85 A N 0.263 123.409 122.820 0.543 0.000 3.383 85 A HA -0.260 4.062 4.320 0.004 0.000 0.264 85 A C 1.640 179.375 177.584 0.252 0.000 1.154 85 A CA 1.307 53.602 52.037 0.430 0.000 1.179 85 A CB -2.361 16.952 19.000 0.521 0.000 1.133 85 A HN 1.116 nan 8.150 nan 0.000 0.933 86 E N 0.318 120.610 120.200 0.155 0.000 2.268 86 E HA 0.076 4.428 4.350 0.004 0.000 0.195 86 E C 1.700 178.294 176.600 -0.010 0.000 0.995 86 E CA 1.276 57.568 56.400 -0.179 0.000 0.836 86 E CB -0.745 28.701 29.700 -0.424 0.000 0.763 86 E HN 1.414 nan 8.360 nan 0.000 0.491 87 A N 1.413 124.302 122.820 0.114 0.000 2.070 87 A HA -0.078 4.244 4.320 0.004 0.000 0.220 87 A C 2.193 179.837 177.584 0.100 0.000 1.159 87 A CA 1.243 53.380 52.037 0.167 0.000 0.656 87 A CB -0.411 18.677 19.000 0.146 0.000 0.800 87 A HN 0.133 nan 8.150 nan 0.000 0.453 88 M N -0.809 118.804 119.600 0.022 0.000 2.267 88 M HA -0.102 4.380 4.480 0.004 0.000 0.263 88 M C 2.026 178.201 176.300 -0.207 0.000 1.063 88 M CA 1.305 56.556 55.300 -0.082 0.000 1.090 88 M CB -1.245 31.276 32.600 -0.133 0.000 1.392 88 M HN 0.476 nan 8.290 nan 0.000 0.422 89 M N -1.609 117.784 119.600 -0.345 0.000 2.374 89 M HA -0.127 4.356 4.480 0.004 0.000 0.264 89 M C 0.200 175.978 176.300 -0.870 0.000 1.067 89 M CA 1.197 56.075 55.300 -0.703 0.000 1.103 89 M CB -0.149 31.815 32.600 -1.061 0.000 1.402 89 M HN 0.057 nan 8.290 nan 0.000 0.444 90 F N 0.471 120.382 119.950 -0.065 0.000 2.879 90 F HA 0.409 4.938 4.527 0.003 0.000 0.354 90 F C 0.013 175.792 175.800 -0.036 0.000 1.291 90 F CA -0.703 57.271 58.000 -0.044 0.000 1.238 90 F CB 0.068 39.044 39.000 -0.040 0.000 1.005 90 F HN -0.035 nan 8.300 nan 0.000 0.508 91 M N -2.506 117.108 119.600 0.023 0.000 2.520 91 M HA 0.543 5.026 4.480 0.004 0.000 0.283 91 M C -0.777 175.499 176.300 -0.039 0.000 1.237 91 M CA -0.690 54.616 55.300 0.010 0.000 0.885 91 M CB 2.259 34.870 32.600 0.017 0.000 1.727 91 M HN -0.199 nan 8.290 nan 0.000 0.468 92 D N 1.117 121.500 120.400 -0.028 0.000 2.347 92 D HA 0.063 4.706 4.640 0.004 0.000 0.215 92 D C 0.888 177.153 176.300 -0.059 0.000 0.976 92 D CA 1.079 55.055 54.000 -0.041 0.000 0.884 92 D CB -0.214 40.572 40.800 -0.022 0.000 0.915 92 D HN 0.969 nan 8.370 nan 0.000 0.526 93 T N 1.845 116.362 114.554 -0.062 0.000 2.851 93 T HA 0.287 4.639 4.350 0.004 0.000 0.298 93 T C -1.485 173.136 174.700 -0.131 0.000 0.977 93 T CA -1.363 60.691 62.100 -0.076 0.000 1.126 93 T CB 0.970 69.804 68.868 -0.055 0.000 0.916 93 T HN -0.193 nan 8.240 nan 0.000 0.529 94 P HA 0.125 nan 4.420 nan 0.000 0.255 94 P C -0.553 176.565 177.300 -0.304 0.000 1.248 94 P CA -0.015 62.951 63.100 -0.224 0.000 0.807 94 P CB 0.478 32.074 31.700 -0.173 0.000 1.150 95 N N 0.028 118.590 118.700 -0.230 0.000 2.370 95 N HA 0.184 4.927 4.740 0.004 0.000 0.303 95 N C -0.280 175.103 175.510 -0.212 0.000 1.103 95 N CA -0.812 52.096 53.050 -0.236 0.000 0.848 95 N CB 0.621 39.050 38.487 -0.096 0.000 1.235 95 N HN -0.022 nan 8.380 nan 0.000 0.496 96 Y N -0.047 120.177 120.300 -0.128 0.000 2.811 96 Y HA -0.002 4.550 4.550 0.003 0.000 0.334 96 Y C 1.788 177.663 175.900 -0.041 0.000 1.247 96 Y CA 0.049 58.068 58.100 -0.135 0.000 1.526 96 Y CB 0.271 38.615 38.460 -0.195 0.000 1.284 96 Y HN 0.468 nan 8.280 nan 0.000 0.586 97 V N 1.842 121.857 119.914 0.168 0.000 3.621 97 V HA 0.610 4.732 4.120 0.004 0.000 0.285 97 V C 0.663 176.825 176.094 0.112 0.000 1.346 97 V CA 1.108 63.473 62.300 0.108 0.000 1.104 97 V CB -0.530 31.339 31.823 0.076 0.000 0.913 97 V HN 0.748 nan 8.190 nan 0.000 0.432 98 A N -1.426 121.492 122.820 0.163 0.000 2.564 98 A HA 0.743 5.065 4.320 0.004 0.000 0.291 98 A C -0.478 177.147 177.584 0.069 0.000 1.102 98 A CA -0.034 52.050 52.037 0.079 0.000 0.660 98 A CB 0.712 19.753 19.000 0.069 0.000 1.283 98 A HN 0.090 nan 8.150 nan 0.000 0.430 99 T N 1.095 115.478 114.554 -0.286 0.000 2.807 99 T HA 0.681 5.034 4.350 0.004 0.000 0.279 99 T C -0.247 173.983 174.700 -0.783 0.000 0.993 99 T CA 0.341 62.109 62.100 -0.554 0.000 0.970 99 T CB 1.374 69.817 68.868 -0.708 0.000 0.950 99 T HN 1.499 nan 8.240 nan 0.000 0.441 100 A N 3.424 125.661 122.820 -0.971 0.000 2.303 100 A HA 0.727 5.050 4.320 0.004 0.000 0.320 100 A C -0.442 176.853 177.584 -0.483 0.000 1.192 100 A CA -0.668 50.862 52.037 -0.845 0.000 0.821 100 A CB 1.112 19.381 19.000 -1.219 0.000 1.188 100 A HN 0.728 nan 8.150 nan 0.000 0.492 101 Q N 1.942 121.616 119.800 -0.210 0.000 2.356 101 Q HA 0.641 4.984 4.340 0.004 0.000 0.270 101 Q C -0.524 175.404 176.000 -0.120 0.000 1.058 101 Q CA -0.764 55.020 55.803 -0.032 0.000 0.802 101 Q CB 2.039 30.881 28.738 0.173 0.000 1.303 101 Q HN 1.009 nan 8.270 nan 0.000 0.444 102 A N 2.266 125.005 122.820 -0.137 0.000 2.425 102 A HA 0.337 4.660 4.320 0.004 0.000 0.249 102 A C 0.656 178.177 177.584 -0.106 0.000 1.084 102 A CA 0.020 51.982 52.037 -0.125 0.000 0.781 102 A CB 0.315 19.250 19.000 -0.109 0.000 1.019 102 A HN 0.794 nan 8.150 nan 0.000 0.490 103 V N 0.647 120.507 119.914 -0.090 0.000 3.477 103 V HA 0.403 4.525 4.120 0.004 0.000 0.297 103 V C 0.329 176.382 176.094 -0.069 0.000 1.433 103 V CA 0.629 62.883 62.300 -0.077 0.000 1.052 103 V CB -1.262 30.521 31.823 -0.067 0.000 0.895 103 V HN 1.095 nan 8.190 nan 0.000 0.438 104 V N -5.260 114.614 119.914 -0.067 0.000 3.182 104 V HA 0.726 4.848 4.120 0.004 0.000 0.308 104 V C -3.089 172.971 176.094 -0.058 0.000 1.240 104 V CA -2.923 59.343 62.300 -0.056 0.000 1.063 104 V CB 1.200 32.996 31.823 -0.046 0.000 1.076 104 V HN -0.007 nan 8.190 nan 0.000 0.446 105 P HA 0.207 nan 4.420 nan 0.000 0.258 105 P C -0.485 176.790 177.300 -0.043 0.000 1.187 105 P CA 0.929 64.002 63.100 -0.045 0.000 0.767 105 P CB 0.121 31.799 31.700 -0.036 0.000 0.770 106 S N 2.601 118.274 115.700 -0.045 0.000 2.566 106 S HA 0.466 4.939 4.470 0.004 0.000 0.298 106 S C -0.702 173.874 174.600 -0.040 0.000 1.083 106 S CA -0.769 57.407 58.200 -0.041 0.000 0.978 106 S CB 1.849 65.024 63.200 -0.042 0.000 1.073 106 S HN 0.388 nan 8.310 nan 0.000 0.491 107 Q N 1.485 121.257 119.800 -0.047 0.000 2.333 107 Q HA 0.716 5.059 4.340 0.004 0.000 0.267 107 Q C -1.869 174.078 176.000 -0.089 0.000 1.012 107 Q CA -0.638 55.118 55.803 -0.079 0.000 0.824 107 Q CB 0.839 29.515 28.738 -0.104 0.000 1.290 107 Q HN 0.613 nan 8.270 nan 0.000 0.449 108 L N 2.223 123.384 121.223 -0.104 0.000 2.393 108 L HA 0.564 4.907 4.340 0.004 0.000 0.260 108 L C -0.944 175.797 176.870 -0.215 0.000 1.002 108 L CA -0.736 54.071 54.840 -0.055 0.000 0.818 108 L CB 1.663 43.803 42.059 0.136 0.000 1.369 108 L HN 0.552 nan 8.230 nan 0.000 0.412 109 F N 0.703 120.628 119.950 -0.042 0.000 2.396 109 F HA 0.503 5.033 4.527 0.004 0.000 0.343 109 F C 0.539 176.001 175.800 -0.562 0.000 1.104 109 F CA -0.240 57.511 58.000 -0.414 0.000 1.161 109 F CB 1.145 39.714 39.000 -0.718 0.000 1.146 109 F HN 0.374 nan 8.300 nan 0.000 0.522 110 R N 4.018 124.233 120.500 -0.475 0.000 2.343 110 R HA 0.514 4.857 4.340 0.004 0.000 0.320 110 R C -1.874 173.918 176.300 -0.846 0.000 0.956 110 R CA -0.406 55.315 56.100 -0.632 0.000 0.836 110 R CB 0.657 30.808 30.300 -0.249 0.000 1.151 110 R HN 0.541 nan 8.270 nan 0.000 0.450 111 F N 1.562 121.118 119.950 -0.658 0.000 2.508 111 F HA 0.312 4.841 4.527 0.004 0.000 0.325 111 F C 0.647 176.215 175.800 -0.387 0.000 1.090 111 F CA -0.899 56.753 58.000 -0.580 0.000 0.945 111 F CB 2.236 40.608 39.000 -1.046 0.000 1.156 111 F HN 0.396 nan 8.300 nan 0.000 0.463 112 S N 2.208 117.936 115.700 0.048 0.000 2.488 112 S HA 0.071 4.544 4.470 0.004 0.000 0.278 112 S C 1.025 175.780 174.600 0.257 0.000 1.259 112 S CA -0.597 57.666 58.200 0.105 0.000 1.061 112 S CB 0.060 63.307 63.200 0.078 0.000 0.910 112 S HN 0.651 nan 8.310 nan 0.000 0.491 113 N N 4.815 123.669 118.700 0.257 0.000 2.069 113 N HA -0.121 4.621 4.740 0.004 0.000 0.191 113 N C 1.617 177.242 175.510 0.191 0.000 1.031 113 N CA 1.429 54.632 53.050 0.254 0.000 0.852 113 N CB -0.287 38.253 38.487 0.088 0.000 1.018 113 N HN 0.729 nan 8.380 nan 0.000 0.423 114 K N 0.375 120.860 120.400 0.140 0.000 2.032 114 K HA -0.063 4.260 4.320 0.004 0.000 0.209 114 K C 1.835 178.499 176.600 0.106 0.000 1.048 114 K CA 1.459 57.803 56.287 0.096 0.000 0.927 114 K CB -0.153 32.390 32.500 0.073 0.000 0.712 114 K HN 0.180 nan 8.250 nan 0.000 0.441 115 A N -0.146 122.755 122.820 0.134 0.000 1.969 115 A HA -0.161 4.161 4.320 0.004 0.000 0.218 115 A C 1.986 179.670 177.584 0.167 0.000 1.169 115 A CA 1.114 53.225 52.037 0.124 0.000 0.635 115 A CB -0.688 18.382 19.000 0.118 0.000 0.810 115 A HN 0.550 nan 8.150 nan 0.000 0.445 116 Y N 0.462 120.847 120.300 0.142 0.000 2.163 116 Y HA -0.122 4.431 4.550 0.004 0.000 0.288 116 Y C 1.962 177.903 175.900 0.069 0.000 1.136 116 Y CA 1.864 60.056 58.100 0.154 0.000 1.147 116 Y CB -0.203 38.427 38.460 0.285 0.000 0.987 116 Y HN 0.214 nan 8.280 nan 0.000 0.509 117 L N -0.430 120.882 121.223 0.148 0.000 2.093 117 L HA -0.213 4.129 4.340 0.004 0.000 0.208 117 L C 2.708 179.562 176.870 -0.026 0.000 1.085 117 L CA 0.965 55.825 54.840 0.032 0.000 0.755 117 L CB -0.586 41.478 42.059 0.009 0.000 0.904 117 L HN 0.109 nan 8.230 nan 0.000 0.435 118 R N 0.325 120.820 120.500 -0.007 0.000 2.113 118 R HA -0.209 4.134 4.340 0.004 0.000 0.244 118 R C 2.267 178.534 176.300 -0.055 0.000 1.142 118 R CA 1.740 57.829 56.100 -0.018 0.000 0.953 118 R CB -0.389 29.914 30.300 0.005 0.000 0.860 118 R HN 0.414 nan 8.270 nan 0.000 0.438 119 Q N 0.312 120.051 119.800 -0.101 0.000 2.079 119 Q HA -0.121 4.222 4.340 0.004 0.000 0.200 119 Q C 2.105 178.002 176.000 -0.172 0.000 0.974 119 Q CA 0.768 56.486 55.803 -0.142 0.000 0.840 119 Q CB -0.761 27.865 28.738 -0.187 0.000 0.898 119 Q HN 0.221 nan 8.270 nan 0.000 0.430 120 L N 1.437 122.516 121.223 -0.241 0.000 2.081 120 L HA -0.202 4.140 4.340 0.004 0.000 0.212 120 L C 2.093 178.920 176.870 -0.072 0.000 1.080 120 L CA 1.810 56.550 54.840 -0.166 0.000 0.754 120 L CB -0.643 41.350 42.059 -0.109 0.000 0.893 120 L HN 0.234 nan 8.230 nan 0.000 0.433 121 Q N -1.180 118.589 119.800 -0.053 0.000 2.308 121 Q HA -0.239 4.104 4.340 0.004 0.000 0.209 121 Q C 0.519 176.501 176.000 -0.030 0.000 0.985 121 Q CA 1.712 57.498 55.803 -0.028 0.000 0.881 121 Q CB -0.072 28.653 28.738 -0.022 0.000 0.917 121 Q HN 0.573 nan 8.270 nan 0.000 0.443 122 D N -0.532 119.843 120.400 -0.042 0.000 2.696 122 D HA 0.138 4.780 4.640 0.004 0.000 0.269 122 D C -1.039 175.239 176.300 -0.037 0.000 1.319 122 D CA -0.062 53.918 54.000 -0.033 0.000 0.826 122 D CB 0.092 40.874 40.800 -0.029 0.000 1.086 122 D HN 0.019 nan 8.370 nan 0.000 0.481 123 N N -0.824 117.850 118.700 -0.044 0.000 2.685 123 N HA 0.101 4.843 4.740 0.004 0.000 0.252 123 N C 0.616 176.105 175.510 -0.035 0.000 1.261 123 N CA -0.105 52.919 53.050 -0.044 0.000 0.768 123 N CB 0.789 39.236 38.487 -0.067 0.000 1.304 123 N HN -0.186 nan 8.380 nan 0.000 0.536 124 T N 0.826 115.365 114.554 -0.026 0.000 2.737 124 T HA -0.049 4.303 4.350 0.004 0.000 0.265 124 T C -1.070 173.616 174.700 -0.023 0.000 1.038 124 T CA 1.142 63.229 62.100 -0.022 0.000 1.144 124 T CB -0.777 68.080 68.868 -0.017 0.000 0.866 124 T HN 0.402 nan 8.240 nan 0.000 0.434 125 P HA -0.042 nan 4.420 nan 0.000 0.216 125 P C 1.673 178.961 177.300 -0.020 0.000 1.150 125 P CA 0.754 63.843 63.100 -0.018 0.000 0.843 125 P CB -0.163 31.530 31.700 -0.012 0.000 0.787 126 L N -0.994 120.214 121.223 -0.024 0.000 2.027 126 L HA -0.152 4.190 4.340 0.004 0.000 0.206 126 L C 2.259 179.110 176.870 -0.032 0.000 1.074 126 L CA 1.793 56.618 54.840 -0.024 0.000 0.745 126 L CB -0.939 41.092 42.059 -0.047 0.000 0.898 126 L HN -0.037 nan 8.230 nan 0.000 0.433 127 A N -0.045 122.755 122.820 -0.034 0.000 1.948 127 A HA -0.226 4.097 4.320 0.004 0.000 0.220 127 A C 2.143 179.696 177.584 -0.052 0.000 1.177 127 A CA 1.609 53.625 52.037 -0.036 0.000 0.636 127 A CB -0.638 18.350 19.000 -0.021 0.000 0.815 127 A HN 0.487 nan 8.150 nan 0.000 0.449 128 L N -1.177 120.020 121.223 -0.043 0.000 2.044 128 L HA -0.124 4.218 4.340 0.004 0.000 0.205 128 L C 3.128 179.964 176.870 -0.058 0.000 1.075 128 L CA 0.985 55.797 54.840 -0.045 0.000 0.747 128 L CB -0.690 41.348 42.059 -0.034 0.000 0.903 128 L HN 0.412 nan 8.230 nan 0.000 0.435 129 A N 0.310 123.099 122.820 -0.051 0.000 1.940 129 A HA -0.187 4.135 4.320 0.004 0.000 0.219 129 A C 2.258 179.790 177.584 -0.087 0.000 1.176 129 A CA 1.570 53.573 52.037 -0.057 0.000 0.631 129 A CB -0.751 18.234 19.000 -0.025 0.000 0.814 129 A HN 0.373 nan 8.150 nan 0.000 0.446 130 L N -0.980 120.177 121.223 -0.110 0.000 2.093 130 L HA -0.127 4.216 4.340 0.004 0.000 0.208 130 L C 2.508 179.252 176.870 -0.211 0.000 1.085 130 L CA 0.762 55.477 54.840 -0.208 0.000 0.755 130 L CB -0.464 41.397 42.059 -0.331 0.000 0.904 130 L HN 0.362 nan 8.230 nan 0.000 0.435 131 L N -0.321 120.813 121.223 -0.149 0.000 2.083 131 L HA -0.216 4.126 4.340 0.004 0.000 0.209 131 L C 2.789 179.601 176.870 -0.097 0.000 1.083 131 L CA 1.225 55.996 54.840 -0.114 0.000 0.752 131 L CB -0.545 41.467 42.059 -0.077 0.000 0.899 131 L HN 0.257 nan 8.230 nan 0.000 0.433 132 A N -0.891 121.874 122.820 -0.091 0.000 1.968 132 A HA -0.130 4.193 4.320 0.004 0.000 0.217 132 A C 2.309 179.838 177.584 -0.090 0.000 1.169 132 A CA 1.060 53.049 52.037 -0.080 0.000 0.638 132 A CB -0.178 18.776 19.000 -0.076 0.000 0.812 132 A HN 0.147 nan 8.150 nan 0.000 0.446 133 K N -0.027 120.305 120.400 -0.113 0.000 2.025 133 K HA 0.017 4.339 4.320 0.004 0.000 0.207 133 K C 1.908 178.451 176.600 -0.096 0.000 1.049 133 K CA 1.008 57.227 56.287 -0.113 0.000 0.933 133 K CB -0.574 31.849 32.500 -0.128 0.000 0.714 133 K HN 0.526 nan 8.250 nan 0.000 0.438 134 L N 0.919 122.072 121.223 -0.117 0.000 2.056 134 L HA -0.161 4.182 4.340 0.004 0.000 0.207 134 L C 2.383 179.217 176.870 -0.060 0.000 1.078 134 L CA 0.958 55.743 54.840 -0.091 0.000 0.749 134 L CB -0.555 41.436 42.059 -0.114 0.000 0.901 134 L HN 0.098 nan 8.230 nan 0.000 0.433 135 S N -0.280 115.383 115.700 -0.061 0.000 2.372 135 S HA -0.227 4.245 4.470 0.004 0.000 0.227 135 S C 1.943 176.521 174.600 -0.037 0.000 1.044 135 S CA 2.152 60.326 58.200 -0.045 0.000 1.050 135 S CB -0.518 62.655 63.200 -0.046 0.000 0.901 135 S HN 0.497 nan 8.310 nan 0.000 0.447 136 T N 1.765 116.294 114.554 -0.043 0.000 2.867 136 T HA -0.030 4.323 4.350 0.004 0.000 0.268 136 T C 1.850 176.536 174.700 -0.023 0.000 1.057 136 T CA 1.055 63.135 62.100 -0.034 0.000 1.136 136 T CB -0.149 68.695 68.868 -0.041 0.000 0.874 136 T HN 0.353 nan 8.240 nan 0.000 0.466 137 R N 0.639 121.125 120.500 -0.024 0.000 2.073 137 R HA 0.139 4.482 4.340 0.004 0.000 0.229 137 R C 2.849 179.144 176.300 -0.008 0.000 1.120 137 R CA 1.303 57.396 56.100 -0.012 0.000 0.967 137 R CB -1.018 29.277 30.300 -0.009 0.000 0.862 137 R HN 0.388 nan 8.270 nan 0.000 0.436 138 L N 0.235 121.450 121.223 -0.014 0.000 2.362 138 L HA -0.066 4.276 4.340 0.004 0.000 0.219 138 L C 2.341 179.206 176.870 -0.009 0.000 1.134 138 L CA 2.490 57.324 54.840 -0.010 0.000 0.807 138 L CB -2.576 39.475 42.059 -0.013 0.000 0.927 138 L HN 0.710 nan 8.230 nan 0.000 0.447 139 H N -1.757 117.306 119.070 -0.012 0.000 2.568 139 H HA 0.423 4.982 4.556 0.004 0.000 0.275 139 H C 1.824 177.149 175.328 -0.006 0.000 1.028 139 H CA 2.175 58.217 56.048 -0.010 0.000 1.173 139 H CB -0.992 28.762 29.762 -0.013 0.000 1.335 139 H HN 0.973 nan 8.280 nan 0.000 0.614 140 Q N -0.217 119.581 119.800 -0.003 0.000 1.944 140 Q HA 0.565 4.908 4.340 0.004 0.000 0.734 140 Q C 2.215 178.215 176.000 0.000 0.000 0.975 140 Q CA 1.784 57.587 55.803 0.000 0.000 0.728 140 Q CB -1.350 27.390 28.738 0.004 0.000 3.333 140 Q HN 1.847 nan 8.270 nan 0.000 0.236 141 R N -1.218 119.283 120.500 0.002 0.000 2.727 141 R HA 0.000 4.343 4.340 0.004 0.000 0.224 141 R C 1.418 177.718 176.300 0.000 0.000 0.789 141 R CA 1.941 58.042 56.100 0.002 0.000 0.532 141 R CB -2.956 27.345 30.300 0.001 0.000 1.130 141 R HN 2.004 nan 8.270 nan 0.000 0.511 142 I N -0.285 120.285 120.570 0.001 0.000 2.102 142 I HA 0.109 4.281 4.170 0.004 0.000 0.228 142 I C 2.536 178.653 176.117 0.000 0.000 1.057 142 I CA 2.527 63.827 61.300 0.000 0.000 1.334 142 I CB -1.232 36.768 38.000 0.001 0.000 1.096 142 I HN 0.983 nan 8.210 nan 0.000 0.396 143 D N 0.332 120.733 120.400 0.001 0.000 2.328 143 D HA 0.409 5.051 4.640 0.004 0.000 0.226 143 D C 1.522 177.823 176.300 0.001 0.000 1.066 143 D CA 0.999 54.999 54.000 0.001 0.000 0.861 143 D CB -0.560 40.241 40.800 0.001 0.000 0.912 143 D HN 1.003 nan 8.370 nan 0.000 0.521 144 E N -0.793 119.408 120.200 0.002 0.000 2.451 144 E HA 0.559 4.911 4.350 0.004 0.000 0.194 144 E C 0.945 177.547 176.600 0.002 0.000 1.027 144 E CA 0.361 56.763 56.400 0.002 0.000 0.914 144 E CB -0.837 28.865 29.700 0.004 0.000 1.054 144 E HN 1.129 nan 8.360 nan 0.000 0.461 145 I N 0.392 120.963 120.570 0.001 0.000 2.452 145 I HA 0.719 4.891 4.170 0.004 0.000 0.287 145 I C 1.189 177.307 176.117 0.000 0.000 1.079 145 I CA 0.399 61.700 61.300 0.000 0.000 1.387 145 I CB -0.104 37.895 38.000 -0.001 0.000 1.404 145 I HN 0.482 nan 8.210 nan 0.000 0.522 146 E N 3.108 123.309 120.200 0.001 0.000 2.460 146 E HA 0.416 4.769 4.350 0.004 0.000 0.200 146 E C 0.921 177.522 176.600 0.000 0.000 1.011 146 E CA 0.890 57.291 56.400 0.001 0.000 0.912 146 E CB 0.292 29.993 29.700 0.002 0.000 0.953 146 E HN 1.157 nan 8.360 nan 0.000 0.494 147 T N -1.559 112.995 114.554 -0.000 0.000 2.840 147 T HA 0.499 4.851 4.350 0.004 0.000 0.317 147 T C -0.782 173.917 174.700 -0.002 0.000 1.401 147 T CA -0.455 61.645 62.100 -0.001 0.000 1.028 147 T CB 1.044 69.912 68.868 -0.000 0.000 1.317 147 T HN 0.142 nan 8.240 nan 0.000 0.495 148 L N 1.882 123.104 121.223 -0.002 0.000 2.910 148 L HA 0.402 4.744 4.340 0.004 0.000 0.252 148 L C 0.640 177.508 176.870 -0.003 0.000 1.195 148 L CA -0.252 54.586 54.840 -0.003 0.000 1.003 148 L CB 0.574 42.631 42.059 -0.003 0.000 1.328 148 L HN 0.366 nan 8.230 nan 0.000 0.540 149 S N 0.062 115.761 115.700 -0.002 0.000 2.681 149 S HA 0.700 5.172 4.470 0.004 0.000 0.299 149 S C -0.068 174.531 174.600 -0.002 0.000 1.113 149 S CA -0.467 57.732 58.200 -0.002 0.000 1.013 149 S CB 2.360 65.558 63.200 -0.002 0.000 1.076 149 S HN 0.045 nan 8.310 nan 0.000 0.534 150 L N 0.000 121.222 121.223 -0.002 0.000 2.949 150 L HA 0.000 4.342 4.340 0.004 0.000 0.249 150 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 150 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502