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 1voy_1_Q DATA FIRST_RESID 2 DATA SEQUENCE QTHIKINRGE LLRGIEQDHT RQLPDFRPGD TVRVDTKVRE GNRTRSQAFE DATA SEQUENCE GVVIAINGSG SRKSFTVRKI SFGEGVERVF PFASPLVNQV TIVERGKVRR DATA SEQUENCE AKLYYLRELR GKAARIKSDR SRVMK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.022 176.000 0.037 0.000 1.003 2 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 2 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 3 T N 1.638 116.229 114.554 0.061 0.000 3.824 3 T HA 0.175 4.525 4.350 0.000 0.000 0.232 3 T C -1.389 173.384 174.700 0.121 0.000 0.927 3 T CA -0.502 61.637 62.100 0.064 0.000 1.620 3 T CB 0.029 68.921 68.868 0.041 0.000 0.762 3 T HN 0.567 nan 8.240 nan 0.000 0.619 4 H N 1.912 120.981 119.070 -0.001 0.000 3.184 4 H HA 0.429 4.985 4.556 0.000 0.000 0.317 4 H C -1.327 174.001 175.328 -0.001 0.000 1.065 4 H CA -0.592 55.456 56.048 -0.001 0.000 1.462 4 H CB 0.680 30.441 29.762 -0.002 0.000 2.037 4 H HN 0.332 nan 8.280 nan 0.000 0.431 5 I N 3.070 123.544 120.570 -0.160 0.000 2.926 5 I HA 0.382 4.552 4.170 0.000 0.000 0.288 5 I C 0.169 176.202 176.117 -0.141 0.000 0.901 5 I CA -0.296 60.970 61.300 -0.057 0.000 2.327 5 I CB 0.124 38.116 38.000 -0.012 0.000 1.697 5 I HN 0.376 nan 8.210 nan 0.000 0.450 6 K N 0.933 121.261 120.400 -0.120 0.000 3.529 6 K HA 0.577 4.897 4.320 0.000 0.000 0.163 6 K C -1.754 174.800 176.600 -0.076 0.000 1.066 6 K CA -0.006 56.221 56.287 -0.100 0.000 0.748 6 K CB 0.871 33.340 32.500 -0.052 0.000 0.839 6 K HN 0.400 nan 8.250 nan 0.000 0.503 7 I N 1.066 121.582 120.570 -0.090 0.000 2.692 7 I HA 0.189 4.359 4.170 0.000 0.000 0.293 7 I C -1.036 175.044 176.117 -0.061 0.000 1.200 7 I CA -1.087 60.178 61.300 -0.059 0.000 1.036 7 I CB 2.139 40.114 38.000 -0.042 0.000 1.258 7 I HN 0.148 nan 8.210 nan 0.000 0.421 8 N N 5.491 124.166 118.700 -0.042 0.000 2.678 8 N HA 0.292 5.032 4.740 0.000 0.000 0.231 8 N C -1.025 174.471 175.510 -0.022 0.000 1.038 8 N CA -0.430 52.599 53.050 -0.035 0.000 0.932 8 N CB 0.517 38.987 38.487 -0.028 0.000 1.176 8 N HN 0.442 nan 8.380 nan 0.000 0.511 9 R N 2.291 122.778 120.500 -0.021 0.000 2.247 9 R HA 0.483 4.823 4.340 0.000 0.000 0.329 9 R C 0.151 176.447 176.300 -0.006 0.000 1.014 9 R CA -0.503 55.590 56.100 -0.011 0.000 0.907 9 R CB 1.216 31.510 30.300 -0.010 0.000 1.146 9 R HN 0.624 nan 8.270 nan 0.000 0.499 10 G N 2.298 111.096 108.800 -0.003 0.000 5.432 10 G HA2 -0.040 3.920 3.960 0.000 0.000 0.221 10 G HA3 -0.040 3.920 3.960 0.000 0.000 0.221 10 G C 0.275 175.178 174.900 0.005 0.000 0.809 10 G CA -0.479 44.622 45.100 0.001 0.000 0.700 10 G HN 0.647 nan 8.290 nan 0.000 0.367 11 E N -0.321 119.883 120.200 0.006 0.000 2.499 11 E HA 0.406 4.756 4.350 0.000 0.000 0.199 11 E C 0.998 177.609 176.600 0.019 0.000 1.016 11 E CA -0.239 56.167 56.400 0.010 0.000 0.933 11 E CB 0.337 30.041 29.700 0.006 0.000 1.050 11 E HN 0.251 nan 8.360 nan 0.000 0.462 12 L N -0.102 121.133 121.223 0.019 0.000 2.600 12 L HA 0.193 4.533 4.340 0.000 0.000 0.213 12 L C 1.646 178.531 176.870 0.023 0.000 1.045 12 L CA 0.239 55.096 54.840 0.027 0.000 0.863 12 L CB -0.131 41.940 42.059 0.019 0.000 1.189 12 L HN 0.294 nan 8.230 nan 0.000 0.484 13 L N 0.316 121.547 121.223 0.013 0.000 2.478 13 L HA 0.096 4.436 4.340 0.000 0.000 0.223 13 L C 0.476 177.353 176.870 0.011 0.000 1.140 13 L CA 1.034 55.878 54.840 0.007 0.000 0.842 13 L CB -0.106 41.955 42.059 0.003 0.000 0.953 13 L HN 0.352 nan 8.230 nan 0.000 0.452 14 R N -1.047 119.463 120.500 0.017 0.000 3.107 14 R HA 0.369 4.709 4.340 0.000 0.000 0.224 14 R C -0.188 176.124 176.300 0.020 0.000 1.734 14 R CA 0.532 56.643 56.100 0.019 0.000 1.303 14 R CB 0.108 30.416 30.300 0.013 0.000 1.570 14 R HN 0.222 nan 8.270 nan 0.000 0.606 15 G N 2.593 111.412 108.800 0.030 0.000 4.432 15 G HA2 -0.009 3.951 3.960 0.000 0.000 0.158 15 G HA3 -0.009 3.951 3.960 0.000 0.000 0.158 15 G C 0.530 175.457 174.900 0.045 0.000 1.637 15 G CA 0.056 45.172 45.100 0.026 0.000 0.900 15 G HN 0.165 nan 8.290 nan 0.000 0.292 16 I N 2.408 123.016 120.570 0.065 0.000 2.493 16 I HA 0.021 4.191 4.170 0.000 0.000 0.254 16 I C 2.434 178.673 176.117 0.202 0.000 1.160 16 I CA 1.946 63.322 61.300 0.127 0.000 1.445 16 I CB -0.493 37.577 38.000 0.116 0.000 1.086 16 I HN 0.461 nan 8.210 nan 0.000 0.433 17 E N 1.670 121.936 120.200 0.111 0.000 2.038 17 E HA -0.272 4.078 4.350 0.000 0.000 0.195 17 E C 2.112 178.791 176.600 0.132 0.000 1.000 17 E CA 1.658 58.112 56.400 0.091 0.000 0.803 17 E CB -0.278 29.450 29.700 0.046 0.000 0.750 17 E HN 0.484 nan 8.360 nan 0.000 0.448 18 Q N -0.467 119.391 119.800 0.097 0.000 2.320 18 Q HA -0.022 4.318 4.340 0.000 0.000 0.201 18 Q C 0.888 176.919 176.000 0.052 0.000 0.910 18 Q CA 0.210 56.058 55.803 0.076 0.000 0.946 18 Q CB 0.128 28.890 28.738 0.039 0.000 1.062 18 Q HN 0.314 nan 8.270 nan 0.000 0.503 19 D N -0.070 120.368 120.400 0.063 0.000 2.312 19 D HA -0.104 4.536 4.640 0.000 0.000 0.211 19 D C -0.600 175.486 176.300 -0.356 0.000 0.964 19 D CA 0.779 54.690 54.000 -0.149 0.000 0.877 19 D CB 0.293 40.971 40.800 -0.204 0.000 0.924 19 D HN 0.349 nan 8.370 nan 0.000 0.515 20 H N -1.307 117.769 119.070 0.010 0.000 2.906 20 H HA 0.378 4.934 4.556 0.000 0.000 0.324 20 H C 0.480 175.819 175.328 0.018 0.000 0.973 20 H CA -0.542 55.514 56.048 0.013 0.000 1.321 20 H CB 1.815 31.585 29.762 0.013 0.000 1.535 20 H HN -0.122 nan 8.280 nan 0.000 0.518 21 T N -1.192 113.426 114.554 0.108 0.000 3.295 21 T HA 0.190 4.540 4.350 0.000 0.000 0.084 21 T C -0.547 174.183 174.700 0.050 0.000 0.607 21 T CA -0.950 61.196 62.100 0.077 0.000 0.578 21 T CB 0.382 69.283 68.868 0.055 0.000 1.219 21 T HN 0.365 nan 8.240 nan 0.000 0.222 22 R N 3.149 123.665 120.500 0.026 0.000 3.055 22 R HA -0.082 4.258 4.340 0.000 0.000 0.265 22 R C -0.821 175.487 176.300 0.014 0.000 0.947 22 R CA 1.035 57.143 56.100 0.014 0.000 0.652 22 R CB -2.505 27.804 30.300 0.015 0.000 1.367 22 R HN 1.010 nan 8.270 nan 0.000 0.441 23 Q N -0.511 119.292 119.800 0.004 0.000 2.617 23 Q HA 0.297 4.637 4.340 0.000 0.000 0.270 23 Q C -1.185 174.800 176.000 -0.025 0.000 0.967 23 Q CA -1.014 54.788 55.803 -0.002 0.000 0.887 23 Q CB 1.432 30.177 28.738 0.011 0.000 1.516 23 Q HN 0.087 nan 8.270 nan 0.000 0.395 24 L N 2.858 124.064 121.223 -0.029 0.000 2.732 24 L HA 0.296 4.636 4.340 0.000 0.000 0.246 24 L C -1.850 174.997 176.870 -0.038 0.000 1.407 24 L CA -0.991 53.818 54.840 -0.051 0.000 0.861 24 L CB -0.336 41.699 42.059 -0.040 0.000 1.161 24 L HN 0.556 nan 8.230 nan 0.000 0.510 25 P HA -0.295 nan 4.420 nan 0.000 0.255 25 P C 0.443 177.747 177.300 0.007 0.000 0.776 25 P CA 2.074 65.162 63.100 -0.021 0.000 1.093 25 P CB 0.375 32.047 31.700 -0.048 0.000 0.807 26 D N -6.479 113.945 120.400 0.040 0.000 2.167 26 D HA -0.047 4.593 4.640 0.000 0.000 0.191 26 D C -0.100 176.272 176.300 0.120 0.000 1.452 26 D CA 0.237 54.262 54.000 0.042 0.000 1.235 26 D CB -0.562 40.244 40.800 0.010 0.000 2.541 26 D HN 0.078 nan 8.370 nan 0.000 0.275 27 F N 0.945 120.826 119.950 -0.116 0.000 3.040 27 F HA -0.194 4.333 4.527 0.000 0.000 0.298 27 F C -0.478 175.255 175.800 -0.111 0.000 0.948 27 F CA 0.872 58.792 58.000 -0.134 0.000 1.022 27 F CB -0.626 38.296 39.000 -0.129 0.000 1.023 27 F HN 0.111 nan 8.300 nan 0.000 0.742 28 R N 2.371 122.774 120.500 -0.162 0.000 2.360 28 R HA 0.538 4.878 4.340 0.000 0.000 0.318 28 R C -2.047 174.113 176.300 -0.235 0.000 0.950 28 R CA -1.537 54.459 56.100 -0.174 0.000 0.837 28 R CB 1.027 31.275 30.300 -0.087 0.000 1.165 28 R HN -0.038 nan 8.270 nan 0.000 0.458 29 P HA 0.128 nan 4.420 nan 0.000 0.255 29 P C 0.194 177.396 177.300 -0.164 0.000 1.248 29 P CA -0.044 62.899 63.100 -0.261 0.000 0.807 29 P CB 0.373 31.882 31.700 -0.319 0.000 1.150 30 G N 1.655 110.376 108.800 -0.132 0.000 2.148 30 G HA2 -0.090 3.870 3.960 0.000 0.000 0.275 30 G HA3 -0.090 3.870 3.960 0.000 0.000 0.275 30 G C -0.506 174.351 174.900 -0.071 0.000 0.979 30 G CA 0.052 45.099 45.100 -0.089 0.000 1.154 30 G HN 0.174 nan 8.290 nan 0.000 0.377 31 D N 1.394 121.757 120.400 -0.062 0.000 2.400 31 D HA 0.347 4.987 4.640 0.000 0.000 0.238 31 D C 1.041 177.323 176.300 -0.029 0.000 1.157 31 D CA 0.870 54.843 54.000 -0.045 0.000 0.889 31 D CB 0.325 41.101 40.800 -0.039 0.000 1.199 31 D HN 0.457 nan 8.370 nan 0.000 0.436 32 T N -0.456 114.087 114.554 -0.018 0.000 3.102 32 T HA -0.085 4.265 4.350 0.000 0.000 0.447 32 T C -0.450 174.248 174.700 -0.003 0.000 0.772 32 T CA -0.113 61.986 62.100 -0.003 0.000 2.328 32 T CB -1.234 67.635 68.868 0.001 0.000 1.672 32 T HN 0.188 nan 8.240 nan 0.000 0.625 33 V N 2.536 122.450 119.914 -0.001 0.000 2.581 33 V HA 0.386 4.506 4.120 0.000 0.000 0.303 33 V C 1.437 177.537 176.094 0.010 0.000 1.041 33 V CA -0.974 61.325 62.300 -0.002 0.000 0.907 33 V CB 1.976 33.791 31.823 -0.012 0.000 0.994 33 V HN 0.628 nan 8.190 nan 0.000 0.442 34 R N 1.705 122.208 120.500 0.006 0.000 2.339 34 R HA 0.269 4.609 4.340 0.000 0.000 0.199 34 R C -0.132 176.174 176.300 0.010 0.000 1.018 34 R CA 0.444 56.550 56.100 0.010 0.000 1.036 34 R CB 0.257 30.559 30.300 0.003 0.000 0.899 34 R HN 0.448 nan 8.270 nan 0.000 0.473 35 V N -0.644 119.275 119.914 0.008 0.000 2.946 35 V HA 0.176 4.296 4.120 0.000 0.000 0.258 35 V C -1.964 174.129 176.094 -0.001 0.000 1.726 35 V CA -0.834 61.470 62.300 0.005 0.000 0.940 35 V CB 2.333 34.151 31.823 -0.010 0.000 1.309 35 V HN 0.055 nan 8.190 nan 0.000 0.458 36 D N 1.472 121.873 120.400 0.003 0.000 3.057 36 D HA 0.515 5.155 4.640 0.000 0.000 0.328 36 D C -0.245 176.051 176.300 -0.007 0.000 1.317 36 D CA 0.628 54.624 54.000 -0.007 0.000 0.973 36 D CB 2.141 42.936 40.800 -0.008 0.000 1.424 36 D HN 0.817 nan 8.370 nan 0.000 0.569 37 T N -0.538 114.009 114.554 -0.011 0.000 2.724 37 T HA 0.426 4.776 4.350 0.000 0.000 0.324 37 T C -0.850 173.851 174.700 0.003 0.000 1.071 37 T CA 0.311 62.407 62.100 -0.008 0.000 1.061 37 T CB -0.060 68.800 68.868 -0.012 0.000 0.990 37 T HN 0.409 nan 8.240 nan 0.000 0.543 38 K N 1.697 122.104 120.400 0.012 0.000 2.592 38 K HA 0.419 4.739 4.320 0.000 0.000 0.265 38 K C -1.091 175.524 176.600 0.025 0.000 1.006 38 K CA -0.982 55.324 56.287 0.033 0.000 0.907 38 K CB 0.588 33.151 32.500 0.104 0.000 1.309 38 K HN 0.349 nan 8.250 nan 0.000 0.452 39 V N 2.916 122.802 119.914 -0.047 0.000 3.083 39 V HA -0.098 4.022 4.120 0.000 0.000 0.303 39 V C 1.378 177.481 176.094 0.015 0.000 1.151 39 V CA 0.091 62.350 62.300 -0.069 0.000 1.275 39 V CB 0.088 31.812 31.823 -0.164 0.000 0.950 39 V HN 0.772 nan 8.190 nan 0.000 0.506 40 R N 1.258 121.777 120.500 0.030 0.000 2.313 40 R HA 0.094 4.434 4.340 0.000 0.000 0.199 40 R C 0.558 176.866 176.300 0.013 0.000 0.958 40 R CA -0.010 56.115 56.100 0.040 0.000 1.047 40 R CB -0.565 29.768 30.300 0.055 0.000 0.955 40 R HN 0.901 nan 8.270 nan 0.000 0.481 41 E N -1.583 118.622 120.200 0.010 0.000 7.835 41 E HA -0.235 4.115 4.350 0.000 0.000 0.160 41 E C 0.592 177.199 176.600 0.012 0.000 1.465 41 E CA 1.254 57.655 56.400 0.002 0.000 2.539 41 E CB -1.250 28.434 29.700 -0.026 0.000 1.573 41 E HN 0.337 nan 8.360 nan 0.000 0.447 42 G N -0.298 108.504 108.800 0.004 0.000 3.038 42 G HA2 0.277 4.237 3.960 0.000 0.000 0.168 42 G HA3 0.277 4.237 3.960 0.000 0.000 0.168 42 G C 0.506 175.403 174.900 -0.005 0.000 1.559 42 G CA 1.240 46.345 45.100 0.008 0.000 0.990 42 G HN 0.731 nan 8.290 nan 0.000 0.765 43 N N -0.770 117.928 118.700 -0.003 0.000 3.594 43 N HA -0.287 4.453 4.740 0.000 0.000 0.203 43 N C 1.335 176.840 175.510 -0.009 0.000 0.298 43 N CA 1.723 54.767 53.050 -0.009 0.000 2.288 43 N CB -0.853 37.623 38.487 -0.018 0.000 1.381 43 N HN 0.448 nan 8.380 nan 0.000 0.377 44 R N 0.070 120.562 120.500 -0.014 0.000 2.900 44 R HA 0.114 4.454 4.340 0.000 0.000 0.198 44 R C 2.104 178.400 176.300 -0.007 0.000 1.053 44 R CA 1.272 57.365 56.100 -0.012 0.000 1.132 44 R CB -0.198 30.092 30.300 -0.017 0.000 1.041 44 R HN 0.605 nan 8.270 nan 0.000 0.499 45 T N -1.174 113.376 114.554 -0.007 0.000 2.595 45 T HA -0.215 4.135 4.350 0.000 0.000 0.264 45 T C 1.468 176.167 174.700 -0.002 0.000 1.058 45 T CA 1.721 63.819 62.100 -0.003 0.000 1.166 45 T CB -0.311 68.555 68.868 -0.003 0.000 0.863 45 T HN 0.686 nan 8.240 nan 0.000 0.415 46 R N -0.242 120.253 120.500 -0.007 0.000 3.953 46 R HA 0.549 4.889 4.340 0.000 0.000 0.120 46 R C 1.238 177.525 176.300 -0.023 0.000 1.633 46 R CA 0.176 56.271 56.100 -0.008 0.000 1.197 46 R CB -0.432 29.866 30.300 -0.003 0.000 1.240 46 R HN 0.222 nan 8.270 nan 0.000 0.431 47 S N 1.464 117.146 115.700 -0.032 0.000 3.614 47 S HA -0.183 4.287 4.470 0.000 0.000 0.360 47 S C -0.343 174.207 174.600 -0.083 0.000 1.023 47 S CA 0.645 58.810 58.200 -0.057 0.000 1.114 47 S CB -1.405 61.761 63.200 -0.056 0.000 0.907 47 S HN 0.479 nan 8.310 nan 0.000 0.470 48 Q N 1.219 120.982 119.800 -0.062 0.000 2.504 48 Q HA 0.233 4.573 4.340 0.000 0.000 0.263 48 Q C 0.792 176.703 176.000 -0.147 0.000 1.343 48 Q CA 0.670 56.437 55.803 -0.059 0.000 0.924 48 Q CB -0.333 28.400 28.738 -0.007 0.000 1.551 48 Q HN 0.686 nan 8.270 nan 0.000 0.520 49 A N 2.030 124.723 122.820 -0.211 0.000 2.296 49 A HA 0.500 4.820 4.320 0.000 0.000 0.264 49 A C -0.216 177.189 177.584 -0.297 0.000 1.097 49 A CA -0.494 51.285 52.037 -0.430 0.000 0.811 49 A CB 0.257 19.070 19.000 -0.312 0.000 1.072 49 A HN 0.611 nan 8.150 nan 0.000 0.495 50 F N -0.776 119.177 119.950 0.004 0.000 2.531 50 F HA 0.640 5.167 4.527 0.000 0.000 0.333 50 F C -0.110 175.695 175.800 0.007 0.000 1.292 50 F CA -0.923 57.079 58.000 0.003 0.000 1.184 50 F CB 0.660 39.661 39.000 0.003 0.000 1.426 50 F HN 0.394 nan 8.300 nan 0.000 0.559 51 E N 1.306 121.601 120.200 0.159 0.000 3.844 51 E HA 0.229 4.579 4.350 0.000 0.000 0.260 51 E C 0.847 177.503 176.600 0.093 0.000 1.163 51 E CA 0.055 56.533 56.400 0.129 0.000 1.261 51 E CB 0.817 30.576 29.700 0.098 0.000 1.261 51 E HN 0.675 nan 8.360 nan 0.000 0.399 52 G N 0.069 108.924 108.800 0.092 0.000 2.699 52 G HA2 0.052 4.012 3.960 0.000 0.000 0.214 52 G HA3 0.052 4.012 3.960 0.000 0.000 0.214 52 G C 0.285 175.292 174.900 0.178 0.000 1.350 52 G CA 0.636 45.792 45.100 0.094 0.000 0.873 52 G HN 0.141 nan 8.290 nan 0.000 0.570 53 V N -0.251 119.781 119.914 0.197 0.000 2.733 53 V HA 0.329 4.449 4.120 0.000 0.000 0.306 53 V C -0.504 175.752 176.094 0.270 0.000 1.084 53 V CA -0.691 61.805 62.300 0.327 0.000 0.905 53 V CB 2.343 34.354 31.823 0.313 0.000 1.010 53 V HN 0.197 nan 8.190 nan 0.000 0.424 54 V N 6.617 126.850 119.914 0.531 0.000 2.229 54 V HA 0.177 4.297 4.120 0.000 0.000 0.245 54 V C 0.633 176.885 176.094 0.264 0.000 1.243 54 V CA -0.197 62.327 62.300 0.373 0.000 1.176 54 V CB -0.351 31.669 31.823 0.329 0.000 1.323 54 V HN 0.646 nan 8.190 nan 0.000 0.499 55 I N 1.841 122.437 120.570 0.043 0.000 3.138 55 I HA 0.448 4.618 4.170 0.000 0.000 0.288 55 I C 1.094 177.195 176.117 -0.028 0.000 1.148 55 I CA 0.111 61.364 61.300 -0.078 0.000 1.315 55 I CB 0.687 38.621 38.000 -0.109 0.000 1.426 55 I HN 0.389 nan 8.210 nan 0.000 0.615 56 A N 3.546 126.330 122.820 -0.061 0.000 2.252 56 A HA 0.480 4.800 4.320 0.000 0.000 0.213 56 A C 0.809 178.361 177.584 -0.054 0.000 1.188 56 A CA -0.194 51.821 52.037 -0.036 0.000 0.863 56 A CB -0.402 18.577 19.000 -0.034 0.000 0.893 56 A HN 0.773 nan 8.150 nan 0.000 0.495 57 I N -0.553 119.972 120.570 -0.074 0.000 8.455 57 I HA -0.244 3.926 4.170 0.000 0.000 0.126 57 I C -0.606 175.452 176.117 -0.100 0.000 1.855 57 I CA 0.497 61.745 61.300 -0.086 0.000 2.041 57 I CB -1.385 36.568 38.000 -0.077 0.000 3.831 57 I HN 0.629 nan 8.210 nan 0.000 0.170 58 N N 3.235 121.865 118.700 -0.117 0.000 3.217 58 N HA 0.599 5.339 4.740 0.000 0.000 0.236 58 N C -0.529 174.897 175.510 -0.141 0.000 1.136 58 N CA -0.035 52.937 53.050 -0.131 0.000 0.997 58 N CB 1.911 40.344 38.487 -0.089 0.000 1.658 58 N HN 1.309 nan 8.380 nan 0.000 0.527 59 G N 0.657 109.324 108.800 -0.222 0.000 2.371 59 G HA2 0.147 4.107 3.960 0.000 0.000 0.663 59 G HA3 0.147 4.107 3.960 0.000 0.000 0.663 59 G C -0.956 173.659 174.900 -0.474 0.000 1.311 59 G CA 0.124 45.071 45.100 -0.255 0.000 0.985 59 G HN 0.654 nan 8.290 nan 0.000 0.566 60 S N -1.641 113.765 115.700 -0.490 0.000 4.659 60 S HA 0.895 5.365 4.470 0.000 0.000 0.164 60 S C 0.838 175.535 174.600 0.163 0.000 1.222 60 S CA 1.254 59.211 58.200 -0.405 0.000 1.108 60 S CB 0.613 63.309 63.200 -0.840 0.000 2.063 60 S HN 2.799 nan 8.310 nan 0.000 0.747 61 G N 0.886 109.948 108.800 0.436 0.000 2.280 61 G HA2 0.291 4.251 3.960 0.000 0.000 0.277 61 G HA3 0.291 4.251 3.960 0.000 0.000 0.277 61 G C -1.609 173.627 174.900 0.559 0.000 1.288 61 G CA -0.076 45.436 45.100 0.688 0.000 1.075 61 G HN 1.083 nan 8.290 nan 0.000 0.480 62 S N 0.562 116.326 115.700 0.106 0.000 2.614 62 S HA 0.741 5.211 4.470 0.000 0.000 0.259 62 S C 0.101 174.378 174.600 -0.539 0.000 1.118 62 S CA -0.348 57.829 58.200 -0.039 0.000 1.065 62 S CB 1.831 65.049 63.200 0.030 0.000 1.121 62 S HN 1.096 nan 8.310 nan 0.000 0.458 63 R N 0.940 121.133 120.500 -0.512 0.000 3.619 63 R HA -0.135 4.205 4.340 0.000 0.000 0.573 63 R C -0.576 175.162 176.300 -0.936 0.000 0.241 63 R CA 0.376 56.197 56.100 -0.465 0.000 1.771 63 R CB -0.468 29.716 30.300 -0.194 0.000 0.954 63 R HN 0.672 nan 8.270 nan 0.000 0.588 64 K N 1.401 121.600 120.400 -0.335 0.000 1.826 64 K HA -0.031 4.289 4.320 0.000 0.000 0.214 64 K C 0.363 176.800 176.600 -0.272 0.000 1.139 64 K CA 1.330 57.497 56.287 -0.199 0.000 1.311 64 K CB -0.250 32.208 32.500 -0.070 0.000 1.014 64 K HN 0.502 nan 8.250 nan 0.000 0.272 65 S N 0.336 115.799 115.700 -0.395 0.000 6.372 65 S HA 0.143 4.613 4.470 0.000 0.000 0.097 65 S C -0.906 173.631 174.600 -0.104 0.000 1.206 65 S CA -0.653 57.399 58.200 -0.247 0.000 1.380 65 S CB -0.232 62.812 63.200 -0.260 0.000 1.932 65 S HN 0.381 nan 8.310 nan 0.000 0.560 66 F N 3.534 123.500 119.950 0.027 0.000 2.081 66 F HA -0.151 4.376 4.527 0.000 0.000 0.239 66 F C 0.847 176.669 175.800 0.036 0.000 1.035 66 F CA 0.578 58.609 58.000 0.051 0.000 0.902 66 F CB -1.847 37.182 39.000 0.049 0.000 1.221 66 F HN 0.309 nan 8.300 nan 0.000 0.763 67 T N 0.856 115.540 114.554 0.216 0.000 3.859 67 T HA 0.388 4.738 4.350 0.000 0.000 0.251 67 T C 1.347 176.137 174.700 0.149 0.000 1.079 67 T CA -0.254 61.934 62.100 0.146 0.000 1.151 67 T CB 0.085 69.039 68.868 0.143 0.000 1.173 67 T HN 0.375 nan 8.240 nan 0.000 0.885 68 V N 2.001 121.993 119.914 0.130 0.000 2.220 68 V HA -0.115 4.005 4.120 0.000 0.000 0.242 68 V C 1.900 177.991 176.094 -0.004 0.000 1.041 68 V CA 1.206 63.554 62.300 0.080 0.000 0.990 68 V CB -0.643 31.253 31.823 0.122 0.000 0.634 68 V HN 0.755 nan 8.190 nan 0.000 0.452 69 R N 1.612 122.061 120.500 -0.085 0.000 2.504 69 R HA -0.095 4.245 4.340 0.000 0.000 0.302 69 R C -0.150 176.082 176.300 -0.114 0.000 0.893 69 R CA 0.777 56.755 56.100 -0.203 0.000 1.138 69 R CB 0.059 30.071 30.300 -0.480 0.000 0.880 69 R HN 0.312 nan 8.270 nan 0.000 0.415 70 K N 5.228 125.565 120.400 -0.105 0.000 3.394 70 K HA 0.156 4.476 4.320 0.000 0.000 0.175 70 K C -0.433 176.113 176.600 -0.090 0.000 1.047 70 K CA -0.029 56.229 56.287 -0.048 0.000 0.814 70 K CB 0.486 32.983 32.500 -0.006 0.000 0.803 70 K HN 0.460 nan 8.250 nan 0.000 0.522 71 I N -0.678 119.800 120.570 -0.152 0.000 3.664 71 I HA 0.011 4.181 4.170 0.000 0.000 0.251 71 I C 0.938 176.900 176.117 -0.258 0.000 1.134 71 I CA 0.448 61.612 61.300 -0.225 0.000 1.520 71 I CB -0.386 37.417 38.000 -0.329 0.000 1.638 71 I HN 0.366 nan 8.210 nan 0.000 0.431 72 S N 0.386 115.917 115.700 -0.281 0.000 3.109 72 S HA -0.281 4.189 4.470 0.000 0.000 0.632 72 S C -0.041 174.325 174.600 -0.389 0.000 2.927 72 S CA 1.193 59.290 58.200 -0.171 0.000 3.233 72 S CB -1.265 61.930 63.200 -0.008 0.000 0.325 72 S HN 0.325 nan 8.310 nan 0.000 1.720 73 F N -1.353 118.644 119.950 0.079 0.000 2.635 73 F HA 0.631 5.158 4.527 0.000 0.000 0.239 73 F C 1.936 177.762 175.800 0.043 0.000 1.345 73 F CA -0.366 57.668 58.000 0.057 0.000 1.103 73 F CB 0.397 39.434 39.000 0.062 0.000 2.055 73 F HN 0.946 nan 8.300 nan 0.000 0.206 74 G N -0.782 108.196 108.800 0.297 0.000 3.079 74 G HA2 0.089 4.049 3.960 0.000 0.000 0.157 74 G HA3 0.089 4.049 3.960 0.000 0.000 0.157 74 G C 0.539 175.492 174.900 0.089 0.000 1.447 74 G CA -0.011 45.177 45.100 0.146 0.000 0.753 74 G HN 0.367 nan 8.290 nan 0.000 0.989 75 E N 0.421 120.661 120.200 0.065 0.000 2.153 75 E HA -0.004 4.346 4.350 0.000 0.000 0.194 75 E C 1.795 178.422 176.600 0.044 0.000 0.988 75 E CA 0.855 57.270 56.400 0.025 0.000 0.811 75 E CB 0.015 29.704 29.700 -0.018 0.000 0.746 75 E HN 0.299 nan 8.360 nan 0.000 0.466 76 G N 0.067 108.915 108.800 0.080 0.000 4.294 76 G HA2 0.325 4.285 3.960 0.000 0.000 0.301 76 G HA3 0.325 4.285 3.960 0.000 0.000 0.301 76 G C 0.710 175.657 174.900 0.078 0.000 1.321 76 G CA -0.188 44.956 45.100 0.073 0.000 1.190 76 G HN 0.070 nan 8.290 nan 0.000 0.600 77 V N -0.640 119.315 119.914 0.068 0.000 0.620 77 V HA -0.373 3.747 4.120 0.000 0.000 0.092 77 V C 1.678 177.817 176.094 0.076 0.000 1.598 77 V CA 2.687 65.024 62.300 0.061 0.000 3.316 77 V CB -1.262 30.590 31.823 0.048 0.000 0.589 77 V HN 0.496 nan 8.190 nan 0.000 0.601 78 E N -0.932 119.318 120.200 0.083 0.000 3.931 78 E HA 0.465 4.815 4.350 0.000 0.000 0.213 78 E C -0.287 176.377 176.600 0.107 0.000 1.154 78 E CA -0.104 56.347 56.400 0.085 0.000 0.808 78 E CB 0.287 30.025 29.700 0.063 0.000 2.975 78 E HN 0.535 nan 8.360 nan 0.000 0.546 79 R N 0.132 120.693 120.500 0.101 0.000 2.534 79 R HA -0.037 4.303 4.340 0.000 0.000 0.330 79 R C -0.686 175.750 176.300 0.226 0.000 1.000 79 R CA 0.076 56.262 56.100 0.142 0.000 0.702 79 R CB -2.810 27.569 30.300 0.131 0.000 2.044 79 R HN 0.182 nan 8.270 nan 0.000 0.463 80 V N 3.137 123.172 119.914 0.201 0.000 2.973 80 V HA 0.800 4.920 4.120 0.000 0.000 0.314 80 V C 0.482 176.800 176.094 0.374 0.000 1.066 80 V CA -0.237 62.167 62.300 0.173 0.000 1.021 80 V CB 1.412 33.269 31.823 0.057 0.000 1.076 80 V HN 0.516 nan 8.190 nan 0.000 0.462 81 F N 0.244 120.219 119.950 0.041 0.000 3.098 81 F HA 0.495 5.022 4.527 0.000 0.000 0.403 81 F C -2.918 172.951 175.800 0.115 0.000 1.195 81 F CA -2.568 55.475 58.000 0.072 0.000 1.220 81 F CB -0.498 38.549 39.000 0.078 0.000 2.443 81 F HN 0.255 nan 8.300 nan 0.000 0.632 82 P HA -0.152 nan 4.420 nan 0.000 0.198 82 P C -0.113 177.243 177.300 0.093 0.000 0.910 82 P CA 0.958 64.084 63.100 0.042 0.000 1.202 82 P CB -0.337 31.399 31.700 0.061 0.000 1.231 83 F N 2.789 122.699 119.950 -0.068 0.000 2.403 83 F HA 0.397 4.924 4.527 0.000 0.000 0.320 83 F C 0.584 176.418 175.800 0.058 0.000 1.176 83 F CA -0.648 57.358 58.000 0.011 0.000 1.206 83 F CB 0.817 39.796 39.000 -0.035 0.000 1.235 83 F HN 0.211 nan 8.300 nan 0.000 0.565 84 A N 3.524 125.659 122.820 -1.142 0.000 2.376 84 A HA 0.252 4.572 4.320 0.000 0.000 0.298 84 A C 1.047 178.474 177.584 -0.261 0.000 1.271 84 A CA 0.355 52.027 52.037 -0.608 0.000 0.926 84 A CB 0.125 18.761 19.000 -0.607 0.000 1.141 84 A HN 0.943 nan 8.150 nan 0.000 0.539 85 S N 3.015 118.772 115.700 0.095 0.000 2.400 85 S HA -0.031 4.439 4.470 0.000 0.000 0.232 85 S C -1.373 173.317 174.600 0.150 0.000 1.025 85 S CA 1.032 59.334 58.200 0.170 0.000 0.993 85 S CB -0.795 62.486 63.200 0.135 0.000 0.808 85 S HN 0.585 nan 8.310 nan 0.000 0.478 86 P HA 0.495 nan 4.420 nan 0.000 0.274 86 P C -1.085 176.250 177.300 0.058 0.000 1.504 86 P CA -0.167 63.004 63.100 0.117 0.000 1.011 86 P CB 0.973 32.749 31.700 0.127 0.000 1.366 87 L N 3.238 124.515 121.223 0.091 0.000 2.582 87 L HA 0.348 4.688 4.340 0.000 0.000 0.257 87 L C -0.439 176.498 176.870 0.111 0.000 0.974 87 L CA -0.581 54.321 54.840 0.102 0.000 0.851 87 L CB 2.294 44.452 42.059 0.164 0.000 1.424 87 L HN -0.049 nan 8.230 nan 0.000 0.412 88 V N 2.395 122.368 119.914 0.098 0.000 2.940 88 V HA 0.450 4.570 4.120 0.000 0.000 0.366 88 V C 0.078 176.226 176.094 0.089 0.000 1.353 88 V CA -0.144 62.206 62.300 0.085 0.000 1.232 88 V CB -0.385 31.478 31.823 0.068 0.000 1.278 88 V HN 0.686 nan 8.190 nan 0.000 0.546 89 N N 3.079 121.848 118.700 0.116 0.000 2.726 89 N HA 0.207 4.947 4.740 0.000 0.000 0.253 89 N C -1.042 174.544 175.510 0.127 0.000 1.530 89 N CA 0.038 53.155 53.050 0.111 0.000 0.772 89 N CB 1.052 39.606 38.487 0.112 0.000 1.220 89 N HN 0.554 nan 8.380 nan 0.000 0.508 90 Q N 0.173 120.036 119.800 0.104 0.000 2.666 90 Q HA 0.161 4.501 4.340 0.000 0.000 0.276 90 Q C -1.789 174.252 176.000 0.069 0.000 0.952 90 Q CA -0.515 55.338 55.803 0.083 0.000 0.850 90 Q CB 0.751 29.555 28.738 0.110 0.000 1.512 90 Q HN -0.099 nan 8.270 nan 0.000 0.395 91 V N 1.818 121.765 119.914 0.055 0.000 2.655 91 V HA 0.144 4.264 4.120 0.000 0.000 0.300 91 V C 0.952 177.065 176.094 0.032 0.000 1.044 91 V CA 0.781 63.109 62.300 0.047 0.000 1.095 91 V CB 1.118 32.968 31.823 0.045 0.000 0.952 91 V HN 0.883 nan 8.190 nan 0.000 0.485 92 T N 7.081 121.650 114.554 0.024 0.000 4.219 92 T HA 0.285 4.635 4.350 0.000 0.000 0.263 92 T C 0.416 175.119 174.700 0.005 0.000 1.217 92 T CA -0.250 61.861 62.100 0.018 0.000 1.145 92 T CB -1.977 66.900 68.868 0.016 0.000 1.298 92 T HN 0.695 nan 8.240 nan 0.000 0.999 93 I N 1.388 121.961 120.570 0.004 0.000 2.934 93 I HA -0.262 3.908 4.170 0.000 0.000 0.160 93 I C -0.509 175.599 176.117 -0.014 0.000 0.916 93 I CA 0.292 61.589 61.300 -0.006 0.000 2.658 93 I CB -1.164 36.833 38.000 -0.006 0.000 0.755 93 I HN 0.277 nan 8.210 nan 0.000 0.368 94 V N 0.873 120.776 119.914 -0.018 0.000 3.216 94 V HA 0.806 4.926 4.120 0.000 0.000 0.302 94 V C -0.848 175.232 176.094 -0.024 0.000 1.286 94 V CA -0.174 62.114 62.300 -0.021 0.000 1.048 94 V CB 1.919 33.728 31.823 -0.023 0.000 1.081 94 V HN 1.222 nan 8.190 nan 0.000 0.442 95 E N 1.798 121.984 120.200 -0.023 0.000 2.343 95 E HA 0.825 5.175 4.350 0.000 0.000 0.286 95 E C -1.084 175.502 176.600 -0.024 0.000 0.915 95 E CA -1.100 55.284 56.400 -0.027 0.000 0.784 95 E CB 2.935 32.619 29.700 -0.026 0.000 1.251 95 E HN 0.614 nan 8.360 nan 0.000 0.407 96 R N 1.653 122.138 120.500 -0.026 0.000 2.634 96 R HA 0.641 4.981 4.340 0.000 0.000 0.263 96 R C -1.466 174.821 176.300 -0.023 0.000 1.060 96 R CA 0.584 56.671 56.100 -0.022 0.000 0.898 96 R CB 2.045 32.334 30.300 -0.017 0.000 1.253 96 R HN 1.116 nan 8.270 nan 0.000 0.461 97 G N 3.154 111.941 108.800 -0.021 0.000 3.438 97 G HA2 -0.075 3.885 3.960 0.000 0.000 0.684 97 G HA3 -0.075 3.885 3.960 0.000 0.000 0.684 97 G C -0.296 174.590 174.900 -0.024 0.000 1.192 97 G CA -0.086 45.002 45.100 -0.021 0.000 1.013 97 G HN 0.736 nan 8.290 nan 0.000 0.530 98 K N 2.202 122.590 120.400 -0.019 0.000 2.280 98 K HA 0.199 4.519 4.320 0.000 0.000 0.202 98 K C 1.539 178.124 176.600 -0.024 0.000 1.047 98 K CA 1.848 58.123 56.287 -0.020 0.000 0.942 98 K CB -0.516 31.975 32.500 -0.015 0.000 0.739 98 K HN 2.431 nan 8.250 nan 0.000 0.457 99 V N -0.611 119.289 119.914 -0.024 0.000 3.726 99 V HA -0.228 3.892 4.120 0.000 0.000 0.523 99 V C -1.071 175.008 176.094 -0.024 0.000 0.682 99 V CA 0.692 62.976 62.300 -0.026 0.000 2.072 99 V CB -0.928 30.872 31.823 -0.038 0.000 2.478 99 V HN 0.324 nan 8.190 nan 0.000 0.514 100 R N 4.920 125.408 120.500 -0.019 0.000 2.210 100 R HA 0.557 4.897 4.340 0.000 0.000 0.338 100 R C 0.732 177.020 176.300 -0.020 0.000 1.062 100 R CA 0.022 56.112 56.100 -0.016 0.000 0.902 100 R CB 0.957 31.250 30.300 -0.011 0.000 1.050 100 R HN 0.982 nan 8.270 nan 0.000 0.461 101 R N 1.894 122.379 120.500 -0.024 0.000 2.265 101 R HA 0.588 4.928 4.340 0.000 0.000 0.319 101 R C 0.160 176.446 176.300 -0.023 0.000 1.006 101 R CA -0.429 55.652 56.100 -0.031 0.000 0.880 101 R CB 1.457 31.732 30.300 -0.042 0.000 1.077 101 R HN 0.500 nan 8.270 nan 0.000 0.454 102 A N 3.618 126.426 122.820 -0.020 0.000 1.822 102 A HA -0.140 4.180 4.320 0.000 0.000 0.214 102 A C 1.613 179.190 177.584 -0.012 0.000 1.245 102 A CA 1.445 53.475 52.037 -0.011 0.000 0.608 102 A CB -0.289 18.708 19.000 -0.005 0.000 0.896 102 A HN 0.756 nan 8.150 nan 0.000 0.457 103 K N -3.056 117.334 120.400 -0.016 0.000 2.538 103 K HA 0.432 4.752 4.320 0.000 0.000 0.215 103 K C -0.717 175.861 176.600 -0.038 0.000 1.345 103 K CA -0.051 56.225 56.287 -0.019 0.000 0.985 103 K CB 0.200 32.697 32.500 -0.004 0.000 1.116 103 K HN 0.377 nan 8.250 nan 0.000 0.582 104 L N -1.073 120.119 121.223 -0.051 0.000 0.596 104 L HA -0.292 4.048 4.340 0.000 0.000 0.356 104 L C 0.140 176.972 176.870 -0.064 0.000 0.994 104 L CA 1.361 56.149 54.840 -0.087 0.000 1.223 104 L CB -1.291 40.695 42.059 -0.121 0.000 0.044 104 L HN 0.250 nan 8.230 nan 0.000 0.093 105 Y N -2.128 118.027 120.300 -0.242 0.000 2.918 105 Y HA -0.320 4.230 4.550 0.000 0.000 0.464 105 Y C 0.669 176.421 175.900 -0.246 0.000 1.212 105 Y CA 1.147 59.043 58.100 -0.340 0.000 2.442 105 Y CB -1.093 36.964 38.460 -0.671 0.000 1.248 105 Y HN 0.740 nan 8.280 nan 0.000 0.636 106 Y N -0.095 120.363 120.300 0.264 0.000 2.158 106 Y HA 0.447 4.997 4.550 0.000 0.000 0.365 106 Y C 1.260 177.192 175.900 0.055 0.000 1.301 106 Y CA -0.080 58.082 58.100 0.104 0.000 1.735 106 Y CB -0.127 38.370 38.460 0.061 0.000 1.509 106 Y HN 0.620 nan 8.280 nan 0.000 0.657 107 L N -2.571 118.844 121.223 0.319 0.000 1.665 107 L HA 0.121 4.461 4.340 0.000 0.000 0.152 107 L C 1.206 178.152 176.870 0.127 0.000 1.320 107 L CA 0.191 55.144 54.840 0.189 0.000 1.147 107 L CB 0.278 42.397 42.059 0.100 0.000 2.398 107 L HN 0.741 nan 8.230 nan 0.000 0.483 108 R N -0.152 120.400 120.500 0.087 0.000 3.702 108 R HA -0.223 4.117 4.340 0.000 0.000 0.318 108 R C 0.311 176.631 176.300 0.034 0.000 0.704 108 R CA 2.041 58.166 56.100 0.042 0.000 1.693 108 R CB -1.670 28.635 30.300 0.008 0.000 1.795 108 R HN 0.396 nan 8.270 nan 0.000 0.489 109 E N 0.817 121.040 120.200 0.039 0.000 2.605 109 E HA 0.433 4.783 4.350 0.000 0.000 0.255 109 E C 1.221 177.839 176.600 0.031 0.000 1.369 109 E CA 0.216 56.634 56.400 0.030 0.000 1.017 109 E CB 0.100 29.819 29.700 0.031 0.000 1.086 109 E HN 0.183 nan 8.360 nan 0.000 0.605 110 L N 0.604 121.843 121.223 0.026 0.000 6.963 110 L HA -0.410 3.930 4.340 0.000 0.000 0.053 110 L C 0.075 176.961 176.870 0.027 0.000 1.740 110 L CA 2.202 57.057 54.840 0.025 0.000 1.613 110 L CB -0.397 41.678 42.059 0.026 0.000 2.780 110 L HN 0.824 nan 8.230 nan 0.000 1.092 111 R N -0.321 120.196 120.500 0.029 0.000 3.188 111 R HA -0.077 4.263 4.340 0.000 0.000 0.247 111 R C 0.669 176.988 176.300 0.032 0.000 0.918 111 R CA 1.211 57.330 56.100 0.031 0.000 0.629 111 R CB -1.834 28.484 30.300 0.031 0.000 1.087 111 R HN 1.825 nan 8.270 nan 0.000 0.462 112 G N 0.027 108.846 108.800 0.032 0.000 3.743 112 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 112 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 112 G C 0.171 175.087 174.900 0.027 0.000 0.914 112 G CA -0.065 45.053 45.100 0.030 0.000 0.851 112 G HN 0.282 nan 8.290 nan 0.000 0.573 113 K N 1.574 121.989 120.400 0.025 0.000 2.745 113 K HA 0.584 4.904 4.320 0.000 0.000 0.223 113 K C 1.939 178.554 176.600 0.024 0.000 1.057 113 K CA 0.239 56.540 56.287 0.022 0.000 1.217 113 K CB 0.833 33.345 32.500 0.020 0.000 0.993 113 K HN 0.342 nan 8.250 nan 0.000 0.478 114 A N 2.093 124.930 122.820 0.029 0.000 1.844 114 A HA -0.143 4.177 4.320 0.000 0.000 0.214 114 A C 1.807 179.407 177.584 0.026 0.000 1.217 114 A CA 2.318 54.374 52.037 0.032 0.000 0.644 114 A CB -0.825 18.198 19.000 0.039 0.000 0.850 114 A HN 0.488 nan 8.150 nan 0.000 0.456 115 A N -2.911 119.924 122.820 0.024 0.000 4.974 115 A HA -0.364 3.956 4.320 0.000 0.000 0.339 115 A C 1.829 179.424 177.584 0.019 0.000 1.785 115 A CA 3.428 55.476 52.037 0.019 0.000 0.707 115 A CB -1.337 17.673 19.000 0.016 0.000 1.430 115 A HN 1.053 nan 8.150 nan 0.000 0.398 116 R N -1.397 119.114 120.500 0.018 0.000 4.379 116 R HA 0.302 4.642 4.340 0.000 0.000 0.112 116 R C 0.350 176.659 176.300 0.016 0.000 0.659 116 R CA 0.622 56.732 56.100 0.016 0.000 1.167 116 R CB -0.073 30.235 30.300 0.013 0.000 1.572 116 R HN 0.805 nan 8.270 nan 0.000 0.426 117 I N 4.774 125.352 120.570 0.014 0.000 2.710 117 I HA 0.037 4.207 4.170 0.000 0.000 0.307 117 I C -0.326 175.799 176.117 0.014 0.000 1.175 117 I CA 0.726 62.034 61.300 0.012 0.000 2.125 117 I CB -0.004 38.002 38.000 0.010 0.000 1.576 117 I HN -0.060 nan 8.210 nan 0.000 0.995 118 K N 3.057 123.467 120.400 0.016 0.000 3.218 118 K HA 0.124 4.444 4.320 0.000 0.000 0.187 118 K C 0.487 177.100 176.600 0.020 0.000 1.186 118 K CA -0.004 56.294 56.287 0.018 0.000 0.827 118 K CB 1.037 33.550 32.500 0.023 0.000 1.083 118 K HN 0.453 nan 8.250 nan 0.000 0.583 119 S N -0.542 115.167 115.700 0.016 0.000 2.444 119 S HA 0.082 4.552 4.470 0.000 0.000 0.223 119 S C 0.579 175.186 174.600 0.011 0.000 1.054 119 S CA 0.839 59.048 58.200 0.016 0.000 0.947 119 S CB 0.314 63.522 63.200 0.012 0.000 0.850 119 S HN 0.300 nan 8.310 nan 0.000 0.527 120 D N -0.150 120.254 120.400 0.006 0.000 4.239 120 D HA 0.315 4.955 4.640 0.000 0.000 0.242 120 D C -0.660 175.638 176.300 -0.002 0.000 1.453 120 D CA -0.168 53.832 54.000 -0.000 0.000 0.841 120 D CB 0.183 40.982 40.800 -0.002 0.000 1.362 120 D HN 0.323 nan 8.370 nan 0.000 0.855 121 R N -0.419 120.081 120.500 -0.000 0.000 2.752 121 R HA 0.776 5.116 4.340 0.000 0.000 0.271 121 R C -1.479 174.822 176.300 0.001 0.000 1.026 121 R CA -1.134 54.966 56.100 -0.001 0.000 0.901 121 R CB 2.189 32.489 30.300 0.001 0.000 1.243 121 R HN -0.045 nan 8.270 nan 0.000 0.463 122 S N 0.347 116.047 115.700 0.000 0.000 2.333 122 S HA 0.377 4.847 4.470 0.000 0.000 0.208 122 S C -0.638 173.963 174.600 0.002 0.000 0.911 122 S CA -0.439 57.762 58.200 0.003 0.000 1.075 122 S CB 0.528 63.729 63.200 0.002 0.000 1.293 122 S HN 0.782 nan 8.310 nan 0.000 0.396 123 R N 1.789 122.291 120.500 0.004 0.000 4.109 123 R HA 0.276 4.616 4.340 0.000 0.000 0.101 123 R C 0.244 176.547 176.300 0.005 0.000 0.690 123 R CA 0.521 56.623 56.100 0.003 0.000 1.473 123 R CB -0.242 30.059 30.300 0.002 0.000 1.608 123 R HN 1.360 nan 8.270 nan 0.000 0.431 124 V N 0.014 119.930 119.914 0.005 0.000 3.786 124 V HA -0.317 3.803 4.120 0.000 0.000 0.539 124 V C 0.213 176.309 176.094 0.005 0.000 0.682 124 V CA 1.468 63.772 62.300 0.005 0.000 2.102 124 V CB -0.224 31.603 31.823 0.007 0.000 2.498 124 V HN 0.559 nan 8.190 nan 0.000 0.520 125 M N 0.950 120.553 119.600 0.005 0.000 2.371 125 M HA 0.394 4.874 4.480 0.000 0.000 0.246 125 M C 0.574 176.876 176.300 0.005 0.000 1.103 125 M CA 0.443 55.746 55.300 0.004 0.000 1.010 125 M CB -0.053 32.550 32.600 0.004 0.000 1.457 125 M HN 0.878 nan 8.290 nan 0.000 0.486 126 K N 0.000 120.403 120.400 0.005 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 56.290 56.287 0.006 0.000 0.838 126 K CB 0.000 32.503 32.500 0.006 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543