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 3ota_1_H DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.591 177.584 0.012 0.000 1.274 0 A CA 0.000 52.044 52.037 0.011 0.000 0.836 0 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 V N 4.392 124.317 119.914 0.018 0.000 3.174 3 V HA 0.638 4.761 4.120 0.004 0.000 0.254 3 V C 0.591 176.691 176.094 0.011 0.000 1.120 3 V CA 1.634 63.941 62.300 0.013 0.000 1.114 3 V CB 0.602 32.433 31.823 0.013 0.000 0.756 3 V HN 0.893 nan 8.190 nan 0.000 0.467 4 G N -0.020 108.788 108.800 0.014 0.000 2.632 4 G HA2 0.535 4.497 3.960 0.004 0.000 0.292 4 G HA3 0.535 4.497 3.960 0.004 0.000 0.292 4 G C -2.296 172.609 174.900 0.008 0.000 1.465 4 G CA -0.180 44.925 45.100 0.009 0.000 0.824 4 G HN 0.549 nan 8.290 nan 0.000 0.509 5 L N 0.510 121.732 121.223 -0.001 0.000 2.431 5 L HA 0.957 5.299 4.340 0.004 0.000 0.266 5 L C -0.038 176.821 176.870 -0.018 0.000 0.978 5 L CA -0.086 54.751 54.840 -0.006 0.000 0.822 5 L CB 2.216 44.271 42.059 -0.007 0.000 1.310 5 L HN 1.194 nan 8.230 nan 0.000 0.409 6 G N 1.158 109.942 108.800 -0.026 0.000 2.667 6 G HA2 0.640 4.603 3.960 0.004 0.000 0.298 6 G HA3 0.640 4.603 3.960 0.004 0.000 0.298 6 G C -1.582 173.292 174.900 -0.043 0.000 1.377 6 G CA -0.397 44.677 45.100 -0.045 0.000 0.964 6 G HN 0.686 nan 8.290 nan 0.000 0.493 7 T N -0.467 114.061 114.554 -0.043 0.000 2.868 7 T HA 0.638 4.991 4.350 0.004 0.000 0.306 7 T C -2.110 172.571 174.700 -0.031 0.000 1.224 7 T CA -0.449 61.632 62.100 -0.033 0.000 1.012 7 T CB 2.314 71.170 68.868 -0.021 0.000 1.221 7 T HN 0.682 nan 8.240 nan 0.000 0.499 8 D N 1.374 121.764 120.400 -0.016 0.000 2.803 8 D HA 0.548 5.191 4.640 0.004 0.000 0.218 8 D C -1.583 174.742 176.300 0.043 0.000 1.245 8 D CA -0.461 53.543 54.000 0.007 0.000 0.821 8 D CB 1.606 42.396 40.800 -0.017 0.000 1.626 8 D HN 0.587 nan 8.370 nan 0.000 0.487 9 I N 1.974 122.587 120.570 0.071 0.000 2.509 9 I HA 0.846 5.019 4.170 0.004 0.000 0.293 9 I C -1.517 174.713 176.117 0.188 0.000 1.020 9 I CA -0.607 60.756 61.300 0.105 0.000 1.088 9 I CB 1.498 39.520 38.000 0.036 0.000 1.267 9 I HN 0.532 nan 8.210 nan 0.000 0.430 10 A N 6.028 128.996 122.820 0.247 0.000 2.374 10 A HA 0.445 4.768 4.320 0.004 0.000 0.305 10 A C -0.910 176.836 177.584 0.270 0.000 1.053 10 A CA -0.586 51.614 52.037 0.272 0.000 0.726 10 A CB 1.281 20.473 19.000 0.319 0.000 1.229 10 A HN 0.770 nan 8.150 nan 0.000 0.431 11 E N 2.620 122.947 120.200 0.212 0.000 2.180 11 E HA 0.284 4.636 4.350 0.004 0.000 0.283 11 E C 0.308 176.906 176.600 -0.003 0.000 1.061 11 E CA -0.326 56.130 56.400 0.094 0.000 0.861 11 E CB 0.392 30.143 29.700 0.085 0.000 1.056 11 E HN 0.620 nan 8.360 nan 0.000 0.407 12 I N 3.895 124.435 120.570 -0.052 0.000 2.286 12 I HA -0.241 3.932 4.170 0.004 0.000 0.248 12 I C 2.147 178.249 176.117 -0.024 0.000 1.115 12 I CA 0.982 62.270 61.300 -0.020 0.000 1.392 12 I CB -0.148 37.834 38.000 -0.030 0.000 1.065 12 I HN 0.665 nan 8.210 nan 0.000 0.418 13 E N 0.897 121.073 120.200 -0.041 0.000 2.110 13 E HA -0.216 4.136 4.350 0.004 0.000 0.193 13 E C 2.326 178.904 176.600 -0.036 0.000 0.988 13 E CA 1.079 57.464 56.400 -0.025 0.000 0.804 13 E CB 0.096 29.789 29.700 -0.013 0.000 0.745 13 E HN 0.335 nan 8.360 nan 0.000 0.458 14 R N -0.414 120.057 120.500 -0.049 0.000 2.096 14 R HA -0.108 4.234 4.340 0.004 0.000 0.235 14 R C 2.325 178.556 176.300 -0.115 0.000 1.127 14 R CA 1.246 57.298 56.100 -0.080 0.000 0.968 14 R CB -0.157 30.097 30.300 -0.076 0.000 0.861 14 R HN 0.106 nan 8.270 nan 0.000 0.440 15 V N 1.154 121.025 119.914 -0.073 0.000 2.358 15 V HA -0.209 3.913 4.120 0.004 0.000 0.246 15 V C 1.950 178.073 176.094 0.047 0.000 1.047 15 V CA 1.757 64.054 62.300 -0.005 0.000 1.035 15 V CB -0.416 31.438 31.823 0.051 0.000 0.658 15 V HN 0.332 nan 8.190 nan 0.000 0.452 16 E N 0.124 120.343 120.200 0.032 0.000 2.085 16 E HA -0.247 4.105 4.350 0.004 0.000 0.194 16 E C 2.304 178.908 176.600 0.007 0.000 0.994 16 E CA 1.333 57.758 56.400 0.042 0.000 0.801 16 E CB -0.166 29.549 29.700 0.024 0.000 0.743 16 E HN 0.564 nan 8.360 nan 0.000 0.453 17 K N 0.391 120.769 120.400 -0.037 0.000 2.057 17 K HA -0.111 4.212 4.320 0.004 0.000 0.207 17 K C 2.202 178.741 176.600 -0.102 0.000 1.049 17 K CA 1.036 57.287 56.287 -0.060 0.000 0.931 17 K CB -0.130 32.328 32.500 -0.071 0.000 0.714 17 K HN 0.055 nan 8.250 nan 0.000 0.440 18 A N 1.451 124.153 122.820 -0.196 0.000 1.902 18 A HA -0.142 4.181 4.320 0.004 0.000 0.217 18 A C 2.110 179.599 177.584 -0.159 0.000 1.181 18 A CA 1.277 53.086 52.037 -0.379 0.000 0.623 18 A CB -0.624 17.778 19.000 -0.997 0.000 0.818 18 A HN 0.162 nan 8.150 nan 0.000 0.443 19 L N -0.915 120.339 121.223 0.052 0.000 2.093 19 L HA -0.170 4.172 4.340 0.004 0.000 0.208 19 L C 3.019 179.949 176.870 0.099 0.000 1.085 19 L CA 0.964 55.920 54.840 0.193 0.000 0.755 19 L CB -0.478 41.734 42.059 0.256 0.000 0.904 19 L HN 0.440 nan 8.230 nan 0.000 0.435 20 A N -0.197 122.649 122.820 0.043 0.000 2.067 20 A HA -0.146 4.176 4.320 0.004 0.000 0.219 20 A C 2.363 179.954 177.584 0.012 0.000 1.158 20 A CA 1.236 53.288 52.037 0.024 0.000 0.661 20 A CB -0.288 18.716 19.000 0.006 0.000 0.801 20 A HN 0.355 nan 8.150 nan 0.000 0.452 21 R N -1.518 118.978 120.500 -0.007 0.000 2.103 21 R HA 0.137 4.480 4.340 0.004 0.000 0.212 21 R C 1.541 177.844 176.300 0.005 0.000 1.107 21 R CA 1.296 57.386 56.100 -0.016 0.000 1.025 21 R CB -0.036 30.233 30.300 -0.052 0.000 0.929 21 R HN 0.404 nan 8.270 nan 0.000 0.456 22 S N -0.532 115.179 115.700 0.018 0.000 2.578 22 S HA 0.211 4.684 4.470 0.004 0.000 0.228 22 S C 0.894 175.569 174.600 0.126 0.000 1.022 22 S CA 0.242 58.478 58.200 0.060 0.000 0.967 22 S CB 1.213 64.443 63.200 0.050 0.000 0.914 22 S HN 0.604 nan 8.310 nan 0.000 0.515 23 G N 2.689 111.580 108.800 0.153 0.000 2.698 23 G HA2 -0.451 3.512 3.960 0.004 0.000 0.337 23 G HA3 -0.451 3.512 3.960 0.004 0.000 0.337 23 G C 0.783 175.811 174.900 0.213 0.000 1.286 23 G CA 1.215 46.429 45.100 0.190 0.000 1.000 23 G HN 0.407 nan 8.290 nan 0.000 0.547 24 E N 0.751 121.058 120.200 0.179 0.000 2.118 24 E HA -0.079 4.273 4.350 0.004 0.000 0.195 24 E C 2.500 179.166 176.600 0.110 0.000 0.992 24 E CA 1.691 58.192 56.400 0.168 0.000 0.804 24 E CB -0.352 29.442 29.700 0.157 0.000 0.741 24 E HN 0.454 nan 8.360 nan 0.000 0.458 25 N N -0.477 118.293 118.700 0.117 0.000 2.166 25 N HA -0.163 4.579 4.740 0.004 0.000 0.186 25 N C 1.573 177.164 175.510 0.134 0.000 1.019 25 N CA 0.916 54.029 53.050 0.107 0.000 0.856 25 N CB -0.399 38.147 38.487 0.099 0.000 0.993 25 N HN 0.215 nan 8.380 nan 0.000 0.426 26 F N 1.708 121.656 119.950 -0.003 0.000 2.098 26 F HA 0.071 4.600 4.527 0.003 0.000 0.294 26 F C 2.216 177.965 175.800 -0.085 0.000 1.107 26 F CA 1.121 59.097 58.000 -0.039 0.000 1.234 26 F CB -0.747 38.228 39.000 -0.041 0.000 1.002 26 F HN 0.003 nan 8.300 nan 0.000 0.472 27 A N 0.680 123.313 122.820 -0.311 0.000 1.940 27 A HA -0.191 4.131 4.320 0.004 0.000 0.219 27 A C 2.368 179.697 177.584 -0.425 0.000 1.176 27 A CA 1.719 53.402 52.037 -0.591 0.000 0.631 27 A CB -0.776 17.843 19.000 -0.636 0.000 0.814 27 A HN 0.461 nan 8.150 nan 0.000 0.446 28 R N -1.204 119.187 120.500 -0.181 0.000 2.189 28 R HA -0.029 4.313 4.340 0.004 0.000 0.223 28 R C 2.382 178.723 176.300 0.068 0.000 1.092 28 R CA 1.037 57.115 56.100 -0.037 0.000 0.989 28 R CB -0.209 30.115 30.300 0.039 0.000 0.876 28 R HN 0.520 nan 8.270 nan 0.000 0.457 29 R N 0.529 120.993 120.500 -0.060 0.000 2.148 29 R HA -0.069 4.274 4.340 0.004 0.000 0.227 29 R C 1.486 177.702 176.300 -0.141 0.000 1.103 29 R CA 1.004 57.058 56.100 -0.076 0.000 0.983 29 R CB 0.200 30.473 30.300 -0.045 0.000 0.874 29 R HN 0.116 nan 8.270 nan 0.000 0.451 30 I N 0.391 120.793 120.570 -0.280 0.000 2.927 30 I HA 0.063 4.235 4.170 0.004 0.000 0.268 30 I C 0.935 177.037 176.117 -0.025 0.000 1.153 30 I CA 0.587 61.665 61.300 -0.370 0.000 1.459 30 I CB -0.407 37.243 38.000 -0.583 0.000 1.149 30 I HN 0.023 nan 8.210 nan 0.000 0.443 31 L N 1.239 122.426 121.223 -0.059 0.000 2.334 31 L HA 0.318 4.661 4.340 0.004 0.000 0.275 31 L C 0.738 177.543 176.870 -0.108 0.000 1.036 31 L CA -0.550 54.258 54.840 -0.055 0.000 0.807 31 L CB 1.530 43.472 42.059 -0.195 0.000 1.231 31 L HN 0.155 nan 8.230 nan 0.000 0.438 32 T N -3.169 111.288 114.554 -0.163 0.000 2.788 32 T HA 0.068 4.421 4.350 0.004 0.000 0.287 32 T C 0.673 175.246 174.700 -0.212 0.000 1.007 32 T CA -0.675 61.219 62.100 -0.344 0.000 1.005 32 T CB 0.931 69.678 68.868 -0.200 0.000 1.012 32 T HN 0.502 nan 8.240 nan 0.000 0.530 33 D N 0.262 120.545 120.400 -0.195 0.000 2.178 33 D HA -0.084 4.559 4.640 0.004 0.000 0.201 33 D C 2.190 178.457 176.300 -0.055 0.000 0.980 33 D CA 1.287 55.230 54.000 -0.096 0.000 0.842 33 D CB -0.486 40.275 40.800 -0.064 0.000 0.948 33 D HN 0.588 nan 8.370 nan 0.000 0.472 34 S N 0.144 115.813 115.700 -0.051 0.000 2.368 34 S HA -0.143 4.329 4.470 0.004 0.000 0.224 34 S C 1.702 176.307 174.600 0.008 0.000 1.029 34 S CA 0.979 59.171 58.200 -0.013 0.000 0.988 34 S CB -0.018 63.177 63.200 -0.008 0.000 0.838 34 S HN 0.210 nan 8.310 nan 0.000 0.462 35 E N 0.472 120.676 120.200 0.006 0.000 2.274 35 E HA -0.002 4.350 4.350 0.004 0.000 0.194 35 E C 1.942 178.559 176.600 0.028 0.000 0.996 35 E CA 0.676 57.118 56.400 0.069 0.000 0.840 35 E CB -0.161 29.590 29.700 0.086 0.000 0.772 35 E HN 0.490 nan 8.360 nan 0.000 0.491 36 L N 0.906 122.081 121.223 -0.080 0.000 2.191 36 L HA -0.189 4.153 4.340 0.004 0.000 0.212 36 L C 2.083 178.786 176.870 -0.277 0.000 1.103 36 L CA 1.071 55.768 54.840 -0.238 0.000 0.769 36 L CB -0.267 41.644 42.059 -0.247 0.000 0.908 36 L HN 0.147 nan 8.230 nan 0.000 0.438 37 E N -0.181 119.976 120.200 -0.070 0.000 2.051 37 E HA -0.258 4.094 4.350 0.004 0.000 0.192 37 E C 2.198 178.785 176.600 -0.021 0.000 0.991 37 E CA 1.218 57.622 56.400 0.006 0.000 0.799 37 E CB -0.084 29.638 29.700 0.038 0.000 0.748 37 E HN 0.578 nan 8.360 nan 0.000 0.449 38 Q N -0.028 119.769 119.800 -0.006 0.000 2.119 38 Q HA -0.141 4.201 4.340 0.004 0.000 0.201 38 Q C 2.005 177.804 176.000 -0.335 0.000 0.972 38 Q CA 1.106 56.901 55.803 -0.013 0.000 0.847 38 Q CB -0.232 28.636 28.738 0.216 0.000 0.903 38 Q HN 0.241 nan 8.270 nan 0.000 0.433 39 F N 1.141 120.660 119.950 -0.718 0.000 2.095 39 F HA -0.249 4.280 4.527 0.004 0.000 0.298 39 F C 1.826 177.293 175.800 -0.555 0.000 1.104 39 F CA 1.951 59.273 58.000 -1.130 0.000 1.232 39 F CB -0.298 38.240 39.000 -0.769 0.000 0.987 39 F HN 0.115 nan 8.300 nan 0.000 0.475 40 H N -0.853 118.020 119.070 -0.327 0.000 2.421 40 H HA 0.006 4.564 4.556 0.004 0.000 0.298 40 H C 2.207 177.353 175.328 -0.303 0.000 1.087 40 H CA 0.607 56.459 56.048 -0.327 0.000 1.330 40 H CB -0.174 29.523 29.762 -0.108 0.000 1.388 40 H HN 0.372 nan 8.280 nan 0.000 0.526 41 A N 0.518 123.260 122.820 -0.130 0.000 2.167 41 A HA -0.008 4.315 4.320 0.004 0.000 0.214 41 A C 1.367 178.858 177.584 -0.155 0.000 1.151 41 A CA 0.137 52.109 52.037 -0.109 0.000 0.735 41 A CB -0.011 18.955 19.000 -0.057 0.000 0.802 41 A HN 0.246 nan 8.150 nan 0.000 0.467 42 S N -0.255 115.278 115.700 -0.277 0.000 2.576 42 S HA 0.223 4.695 4.470 0.004 0.000 0.276 42 S C 0.748 175.233 174.600 -0.192 0.000 1.339 42 S CA -0.268 57.796 58.200 -0.227 0.000 1.039 42 S CB 0.433 63.429 63.200 -0.339 0.000 0.902 42 S HN 0.412 nan 8.310 nan 0.000 0.516 43 K N 2.406 122.745 120.400 -0.103 0.000 2.373 43 K HA 0.176 4.499 4.320 0.004 0.000 0.202 43 K C -0.166 176.400 176.600 -0.057 0.000 1.025 43 K CA 0.095 56.331 56.287 -0.084 0.000 1.115 43 K CB 0.489 32.956 32.500 -0.054 0.000 0.858 43 K HN 0.615 nan 8.250 nan 0.000 0.525 44 Q N 0.661 120.437 119.800 -0.041 0.000 3.048 44 Q HA 0.165 4.508 4.340 0.004 0.000 0.337 44 Q C 0.254 176.282 176.000 0.046 0.000 0.845 44 Q CA -0.090 55.718 55.803 0.008 0.000 0.942 44 Q CB 1.227 29.989 28.738 0.041 0.000 1.454 44 Q HN 0.149 nan 8.270 nan 0.000 0.392 45 Q N -0.242 119.533 119.800 -0.042 0.000 2.124 45 Q HA -0.126 4.217 4.340 0.004 0.000 0.202 45 Q C 1.904 178.065 176.000 0.268 0.000 0.977 45 Q CA 1.529 57.299 55.803 -0.055 0.000 0.850 45 Q CB 0.117 28.588 28.738 -0.445 0.000 0.901 45 Q HN 0.655 nan 8.270 nan 0.000 0.429 46 G N 1.067 109.978 108.800 0.184 0.000 2.418 46 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 46 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 46 G C 1.360 176.373 174.900 0.190 0.000 1.158 46 G CA 0.474 45.692 45.100 0.197 0.000 0.771 46 G HN 0.206 nan 8.290 nan 0.000 0.545 47 R N -0.765 119.829 120.500 0.157 0.000 2.075 47 R HA 0.031 4.373 4.340 0.004 0.000 0.232 47 R C 2.319 178.733 176.300 0.191 0.000 1.126 47 R CA 1.098 57.278 56.100 0.133 0.000 0.963 47 R CB -0.598 29.753 30.300 0.086 0.000 0.858 47 R HN 0.437 nan 8.270 nan 0.000 0.435 48 F N 1.484 121.498 119.950 0.108 0.000 2.095 48 F HA -0.239 4.290 4.527 0.004 0.000 0.298 48 F C 2.081 177.978 175.800 0.162 0.000 1.104 48 F CA 1.254 59.339 58.000 0.142 0.000 1.232 48 F CB -0.135 38.972 39.000 0.178 0.000 0.987 48 F HN -0.054 nan 8.300 nan 0.000 0.475 49 L N 0.752 122.303 121.223 0.546 0.000 2.093 49 L HA 0.008 4.351 4.340 0.004 0.000 0.208 49 L C 2.458 179.425 176.870 0.162 0.000 1.085 49 L CA 1.910 56.936 54.840 0.309 0.000 0.755 49 L CB -1.405 40.780 42.059 0.210 0.000 0.904 49 L HN 0.191 nan 8.230 nan 0.000 0.435 50 A N -0.676 122.239 122.820 0.158 0.000 1.902 50 A HA -0.239 4.083 4.320 0.004 0.000 0.217 50 A C 2.345 180.023 177.584 0.157 0.000 1.181 50 A CA 1.936 54.057 52.037 0.141 0.000 0.623 50 A CB -0.470 18.594 19.000 0.106 0.000 0.818 50 A HN 0.489 nan 8.150 nan 0.000 0.443 51 K N -0.910 119.539 120.400 0.082 0.000 2.057 51 K HA -0.094 4.228 4.320 0.004 0.000 0.206 51 K C 2.285 178.889 176.600 0.008 0.000 1.050 51 K CA 1.120 57.424 56.287 0.029 0.000 0.935 51 K CB -0.149 32.328 32.500 -0.039 0.000 0.715 51 K HN 0.245 nan 8.250 nan 0.000 0.439 52 R N 0.259 120.744 120.500 -0.025 0.000 2.075 52 R HA -0.101 4.241 4.340 0.004 0.000 0.232 52 R C 2.158 178.488 176.300 0.050 0.000 1.126 52 R CA 1.111 57.198 56.100 -0.022 0.000 0.963 52 R CB -0.836 29.446 30.300 -0.029 0.000 0.858 52 R HN 0.231 nan 8.270 nan 0.000 0.435 53 F N 1.628 121.545 119.950 -0.055 0.000 2.095 53 F HA -0.205 4.324 4.527 0.004 0.000 0.298 53 F C 2.308 178.134 175.800 0.043 0.000 1.104 53 F CA 1.670 59.650 58.000 -0.035 0.000 1.232 53 F CB -0.342 38.634 39.000 -0.041 0.000 0.987 53 F HN 0.054 nan 8.300 nan 0.000 0.475 54 A N 0.260 123.181 122.820 0.169 0.000 1.902 54 A HA -0.049 4.273 4.320 0.004 0.000 0.217 54 A C 2.390 179.939 177.584 -0.059 0.000 1.181 54 A CA 1.717 53.789 52.037 0.058 0.000 0.623 54 A CB -1.569 17.503 19.000 0.120 0.000 0.818 54 A HN 0.513 nan 8.150 nan 0.000 0.443 55 A N -0.107 122.682 122.820 -0.053 0.000 1.902 55 A HA -0.181 4.142 4.320 0.004 0.000 0.217 55 A C 2.133 179.595 177.584 -0.203 0.000 1.181 55 A CA 1.862 53.839 52.037 -0.099 0.000 0.623 55 A CB -0.414 18.540 19.000 -0.076 0.000 0.818 55 A HN 0.548 nan 8.150 nan 0.000 0.443 56 K N -0.502 119.769 120.400 -0.216 0.000 2.103 56 K HA -0.081 4.242 4.320 0.004 0.000 0.204 56 K C 1.967 178.224 176.600 -0.571 0.000 1.052 56 K CA 1.240 57.277 56.287 -0.417 0.000 0.945 56 K CB -0.150 32.316 32.500 -0.057 0.000 0.722 56 K HN 0.564 nan 8.250 nan 0.000 0.443 57 E N 0.800 120.773 120.200 -0.380 0.000 2.077 57 E HA -0.180 4.173 4.350 0.004 0.000 0.193 57 E C 2.113 178.532 176.600 -0.301 0.000 0.989 57 E CA 1.061 57.240 56.400 -0.370 0.000 0.800 57 E CB -0.098 29.398 29.700 -0.340 0.000 0.746 57 E HN 0.297 nan 8.360 nan 0.000 0.452 58 A N 1.659 124.335 122.820 -0.240 0.000 1.902 58 A HA -0.137 4.185 4.320 0.004 0.000 0.217 58 A C 2.418 179.874 177.584 -0.213 0.000 1.181 58 A CA 1.824 53.757 52.037 -0.174 0.000 0.623 58 A CB -0.572 18.358 19.000 -0.116 0.000 0.818 58 A HN 0.291 nan 8.150 nan 0.000 0.443 59 A N 0.273 122.888 122.820 -0.342 0.000 1.902 59 A HA -0.099 4.223 4.320 0.004 0.000 0.217 59 A C 2.530 179.929 177.584 -0.308 0.000 1.181 59 A CA 2.385 54.210 52.037 -0.353 0.000 0.623 59 A CB -1.003 17.650 19.000 -0.578 0.000 0.818 59 A HN 1.060 nan 8.150 nan 0.000 0.443 60 S N -0.149 115.254 115.700 -0.496 0.000 2.402 60 S HA -0.154 4.318 4.470 0.004 0.000 0.229 60 S C 1.800 176.343 174.600 -0.096 0.000 1.021 60 S CA 1.498 59.586 58.200 -0.188 0.000 0.974 60 S CB -0.330 62.716 63.200 -0.256 0.000 0.800 60 S HN 0.606 nan 8.310 nan 0.000 0.484 61 K N 1.305 121.628 120.400 -0.129 0.000 2.155 61 K HA 0.229 4.551 4.320 0.004 0.000 0.203 61 K C 2.483 179.056 176.600 -0.045 0.000 1.052 61 K CA 0.905 57.147 56.287 -0.075 0.000 0.948 61 K CB -0.423 32.032 32.500 -0.076 0.000 0.728 61 K HN 0.490 nan 8.250 nan 0.000 0.448 62 A N 1.202 123.993 122.820 -0.047 0.000 1.969 62 A HA -0.092 4.231 4.320 0.004 0.000 0.218 62 A C 1.982 179.569 177.584 0.005 0.000 1.169 62 A CA 1.120 53.146 52.037 -0.017 0.000 0.635 62 A CB -0.449 18.542 19.000 -0.014 0.000 0.810 62 A HN 0.164 nan 8.150 nan 0.000 0.445 63 L N -1.692 119.544 121.223 0.021 0.000 2.313 63 L HA 0.099 4.441 4.340 0.004 0.000 0.214 63 L C 1.860 178.739 176.870 0.015 0.000 1.119 63 L CA 0.772 55.635 54.840 0.038 0.000 0.809 63 L CB -0.128 41.983 42.059 0.087 0.000 0.933 63 L HN 0.600 nan 8.230 nan 0.000 0.449 64 G N -0.632 108.168 108.800 0.001 0.000 2.175 64 G HA2 -0.309 3.654 3.960 0.004 0.000 0.244 64 G HA3 -0.309 3.654 3.960 0.004 0.000 0.244 64 G C 0.840 175.734 174.900 -0.009 0.000 0.982 64 G CA 0.644 45.740 45.100 -0.006 0.000 0.641 64 G HN 0.355 nan 8.290 nan 0.000 0.527 65 T N -2.118 112.431 114.554 -0.008 0.000 2.969 65 T HA 0.527 4.879 4.350 0.004 0.000 0.250 65 T C 2.157 176.839 174.700 -0.030 0.000 1.021 65 T CA 1.432 63.524 62.100 -0.014 0.000 1.003 65 T CB 0.782 69.645 68.868 -0.007 0.000 1.040 65 T HN 2.263 nan 8.240 nan 0.000 0.492 66 G N 2.403 111.178 108.800 -0.043 0.000 2.692 66 G HA2 -0.159 3.803 3.960 0.004 0.000 0.248 66 G HA3 -0.159 3.803 3.960 0.004 0.000 0.248 66 G C -0.300 174.539 174.900 -0.101 0.000 1.340 66 G CA -0.289 44.761 45.100 -0.083 0.000 0.896 66 G HN 0.498 nan 8.290 nan 0.000 0.570 67 I N 2.363 122.830 120.570 -0.172 0.000 2.278 67 I HA 0.546 4.719 4.170 0.004 0.000 0.300 67 I C 1.079 177.126 176.117 -0.117 0.000 1.174 67 I CA 1.185 62.352 61.300 -0.222 0.000 1.347 67 I CB -1.196 36.526 38.000 -0.463 0.000 1.473 67 I HN 1.433 nan 8.210 nan 0.000 0.595 68 A N 4.945 127.719 122.820 -0.076 0.000 2.456 68 A HA 0.497 4.819 4.320 0.004 0.000 0.294 68 A C -0.223 177.339 177.584 -0.037 0.000 1.057 68 A CA -0.477 51.533 52.037 -0.046 0.000 0.623 68 A CB 0.809 19.789 19.000 -0.034 0.000 1.338 68 A HN 0.330 nan 8.150 nan 0.000 0.464 69 Q N -1.243 118.541 119.800 -0.027 0.000 2.475 69 Q HA -0.234 4.109 4.340 0.004 0.000 0.280 69 Q C 1.157 177.139 176.000 -0.030 0.000 1.234 69 Q CA 2.408 58.197 55.803 -0.024 0.000 0.873 69 Q CB -2.104 26.621 28.738 -0.022 0.000 1.256 69 Q HN 2.841 nan 8.270 nan 0.000 0.475 70 G N -2.266 106.514 108.800 -0.034 0.000 2.225 70 G HA2 -0.341 3.621 3.960 0.004 0.000 0.254 70 G HA3 -0.341 3.621 3.960 0.004 0.000 0.254 70 G C 0.222 175.087 174.900 -0.058 0.000 0.988 70 G CA 0.100 45.177 45.100 -0.040 0.000 0.625 70 G HN 0.411 nan 8.290 nan 0.000 0.527 71 V N 2.709 122.586 119.914 -0.062 0.000 2.455 71 V HA 0.593 4.715 4.120 0.004 0.000 0.273 71 V C 0.948 176.991 176.094 -0.086 0.000 1.045 71 V CA 0.611 62.861 62.300 -0.083 0.000 0.976 71 V CB 0.949 32.749 31.823 -0.038 0.000 0.993 71 V HN 0.828 nan 8.190 nan 0.000 0.475 72 T N 1.136 115.630 114.554 -0.100 0.000 2.930 72 T HA 0.525 4.877 4.350 0.004 0.000 0.290 72 T C 0.676 175.386 174.700 0.016 0.000 1.052 72 T CA -0.545 61.506 62.100 -0.082 0.000 1.017 72 T CB 1.156 69.990 68.868 -0.056 0.000 1.137 72 T HN 0.150 nan 8.240 nan 0.000 0.511 73 F N 0.164 120.181 119.950 0.110 0.000 2.250 73 F HA -0.029 4.500 4.527 0.004 0.000 0.301 73 F C 2.471 178.451 175.800 0.300 0.000 1.077 73 F CA 1.565 59.701 58.000 0.227 0.000 1.348 73 F CB -0.799 38.252 39.000 0.086 0.000 1.040 73 F HN 0.762 nan 8.300 nan 0.000 0.509 74 H N -1.299 117.895 119.070 0.206 0.000 2.559 74 H HA -0.078 4.480 4.556 0.004 0.000 0.273 74 H C 0.933 176.239 175.328 -0.038 0.000 1.000 74 H CA 0.317 56.415 56.048 0.083 0.000 1.195 74 H CB -0.007 29.783 29.762 0.046 0.000 1.368 74 H HN 0.166 nan 8.280 nan 0.000 0.592 75 D N 0.082 120.433 120.400 -0.081 0.000 2.363 75 D HA -0.004 4.639 4.640 0.004 0.000 0.226 75 D C -0.478 175.442 176.300 -0.633 0.000 1.020 75 D CA 0.604 54.343 54.000 -0.436 0.000 0.892 75 D CB 0.083 40.450 40.800 -0.722 0.000 0.900 75 D HN 0.193 nan 8.370 nan 0.000 0.531 76 F N -0.236 119.739 119.950 0.041 0.000 2.507 76 F HA 0.413 4.943 4.527 0.005 0.000 0.325 76 F C 0.405 176.219 175.800 0.023 0.000 1.116 76 F CA -0.804 57.207 58.000 0.018 0.000 0.930 76 F CB 2.039 41.048 39.000 0.015 0.000 1.146 76 F HN -0.495 nan 8.300 nan 0.000 0.447 77 T N 4.341 118.987 114.554 0.152 0.000 2.841 77 T HA 0.609 4.962 4.350 0.004 0.000 0.285 77 T C -0.642 174.085 174.700 0.045 0.000 0.991 77 T CA -0.378 61.770 62.100 0.080 0.000 0.966 77 T CB 1.067 69.953 68.868 0.030 0.000 0.962 77 T HN 0.193 nan 8.240 nan 0.000 0.438 78 I N 3.567 124.148 120.570 0.019 0.000 2.359 78 I HA 0.522 4.695 4.170 0.004 0.000 0.294 78 I C 0.696 176.758 176.117 -0.092 0.000 0.987 78 I CA 0.141 61.400 61.300 -0.068 0.000 1.225 78 I CB 1.540 39.478 38.000 -0.103 0.000 1.366 78 I HN 0.746 nan 8.210 nan 0.000 0.466 79 S N 3.964 119.553 115.700 -0.186 0.000 2.851 79 S HA 0.783 5.255 4.470 0.004 0.000 0.317 79 S C -0.941 173.417 174.600 -0.402 0.000 1.144 79 S CA -0.849 57.273 58.200 -0.131 0.000 0.862 79 S CB 1.688 64.874 63.200 -0.023 0.000 1.259 79 S HN 0.564 nan 8.310 nan 0.000 0.564 80 H N -0.092 118.988 119.070 0.016 0.000 2.961 80 H HA 0.587 5.145 4.556 0.004 0.000 0.371 80 H C -1.150 174.186 175.328 0.014 0.000 1.190 80 H CA -0.579 55.476 56.048 0.012 0.000 1.138 80 H CB 1.218 30.988 29.762 0.013 0.000 1.816 80 H HN 0.815 nan 8.280 nan 0.000 0.551 81 D N 0.097 120.574 120.400 0.130 0.000 2.506 81 D HA 0.136 4.779 4.640 0.004 0.000 0.272 81 D C 0.713 177.061 176.300 0.079 0.000 1.214 81 D CA -0.702 53.345 54.000 0.080 0.000 1.067 81 D CB 0.883 41.713 40.800 0.050 0.000 1.117 81 D HN 0.447 nan 8.370 nan 0.000 0.578 82 K N -0.935 119.496 120.400 0.051 0.000 2.152 82 K HA -0.011 4.311 4.320 0.004 0.000 0.206 82 K C 1.706 178.327 176.600 0.035 0.000 1.048 82 K CA 0.918 57.228 56.287 0.039 0.000 0.933 82 K CB -0.258 32.259 32.500 0.028 0.000 0.721 82 K HN 0.379 nan 8.250 nan 0.000 0.447 83 L N -0.563 120.683 121.223 0.039 0.000 2.591 83 L HA 0.102 4.444 4.340 0.004 0.000 0.228 83 L C 1.178 178.071 176.870 0.038 0.000 1.133 83 L CA 0.394 55.254 54.840 0.033 0.000 0.880 83 L CB 0.093 42.170 42.059 0.031 0.000 1.033 83 L HN 0.450 nan 8.230 nan 0.000 0.450 84 G N 0.147 108.982 108.800 0.058 0.000 2.176 84 G HA2 -0.254 3.708 3.960 0.004 0.000 0.232 84 G HA3 -0.254 3.708 3.960 0.004 0.000 0.232 84 G C 0.396 175.392 174.900 0.160 0.000 0.986 84 G CA -0.267 44.873 45.100 0.066 0.000 0.643 84 G HN 0.250 nan 8.290 nan 0.000 0.522 85 K N 1.990 122.466 120.400 0.126 0.000 2.412 85 K HA 0.291 4.613 4.320 0.004 0.000 0.281 85 K C -2.090 174.578 176.600 0.114 0.000 1.027 85 K CA -1.054 55.300 56.287 0.111 0.000 0.989 85 K CB 0.922 33.461 32.500 0.064 0.000 0.935 85 K HN 0.194 nan 8.250 nan 0.000 0.475 86 P HA 0.215 nan 4.420 nan 0.000 0.278 86 P C -0.873 176.330 177.300 -0.163 0.000 1.238 86 P CA -0.230 62.745 63.100 -0.208 0.000 0.794 86 P CB 0.878 32.488 31.700 -0.151 0.000 0.955 87 L N 2.264 123.349 121.223 -0.230 0.000 2.381 87 L HA 0.552 4.895 4.340 0.004 0.000 0.268 87 L C -0.325 176.476 176.870 -0.115 0.000 0.997 87 L CA -1.177 53.587 54.840 -0.127 0.000 0.818 87 L CB 2.118 44.122 42.059 -0.092 0.000 1.310 87 L HN 0.223 nan 8.230 nan 0.000 0.416 88 L N 3.436 124.616 121.223 -0.070 0.000 2.333 88 L HA 0.668 5.010 4.340 0.004 0.000 0.280 88 L C -1.112 175.752 176.870 -0.009 0.000 1.004 88 L CA -0.081 54.744 54.840 -0.026 0.000 0.820 88 L CB 1.502 43.557 42.059 -0.006 0.000 1.247 88 L HN 0.349 nan 8.230 nan 0.000 0.416 89 I N 5.735 126.312 120.570 0.013 0.000 2.465 89 I HA 0.451 4.624 4.170 0.004 0.000 0.291 89 I C -0.742 175.379 176.117 0.007 0.000 1.014 89 I CA -0.446 60.854 61.300 0.000 0.000 1.093 89 I CB 1.626 39.618 38.000 -0.012 0.000 1.267 89 I HN 0.332 nan 8.210 nan 0.000 0.431 90 L N 4.959 126.168 121.223 -0.024 0.000 2.360 90 L HA 0.794 5.137 4.340 0.004 0.000 0.271 90 L C 0.451 177.253 176.870 -0.113 0.000 1.057 90 L CA 0.104 54.890 54.840 -0.090 0.000 0.803 90 L CB 1.448 43.457 42.059 -0.084 0.000 1.207 90 L HN 0.902 nan 8.230 nan 0.000 0.445 91 S N -0.813 114.779 115.700 -0.179 0.000 2.752 91 S HA 0.881 5.353 4.470 0.004 0.000 0.284 91 S C 0.092 174.593 174.600 -0.165 0.000 1.189 91 S CA -0.270 57.849 58.200 -0.134 0.000 0.835 91 S CB 0.918 64.060 63.200 -0.096 0.000 1.192 91 S HN 1.345 nan 8.310 nan 0.000 0.506 92 G N 1.377 110.111 108.800 -0.111 0.000 2.594 92 G HA2 -0.388 3.574 3.960 0.004 0.000 0.297 92 G HA3 -0.388 3.574 3.960 0.004 0.000 0.297 92 G C 0.711 175.543 174.900 -0.114 0.000 1.273 92 G CA 1.318 46.357 45.100 -0.102 0.000 0.974 92 G HN 1.241 nan 8.290 nan 0.000 0.552 93 Q N 0.222 119.951 119.800 -0.117 0.000 2.170 93 Q HA 0.213 4.555 4.340 0.004 0.000 0.203 93 Q C 2.947 178.872 176.000 -0.125 0.000 0.976 93 Q CA 3.111 58.852 55.803 -0.102 0.000 0.858 93 Q CB -0.780 27.907 28.738 -0.085 0.000 0.907 93 Q HN 1.363 nan 8.270 nan 0.000 0.433 94 A N 0.363 123.056 122.820 -0.211 0.000 1.883 94 A HA -0.096 4.226 4.320 0.004 0.000 0.217 94 A C 2.315 179.811 177.584 -0.147 0.000 1.186 94 A CA 1.982 53.880 52.037 -0.232 0.000 0.624 94 A CB -1.264 17.403 19.000 -0.555 0.000 0.822 94 A HN 0.546 nan 8.150 nan 0.000 0.444 95 A N -0.847 121.882 122.820 -0.151 0.000 1.933 95 A HA -0.130 4.192 4.320 0.004 0.000 0.218 95 A C 1.984 179.529 177.584 -0.065 0.000 1.175 95 A CA 1.701 53.681 52.037 -0.094 0.000 0.628 95 A CB -0.411 18.535 19.000 -0.090 0.000 0.814 95 A HN 0.441 nan 8.150 nan 0.000 0.444 96 E N 0.127 120.288 120.200 -0.066 0.000 2.051 96 E HA -0.146 4.207 4.350 0.004 0.000 0.192 96 E C 2.070 178.647 176.600 -0.038 0.000 0.991 96 E CA 1.073 57.444 56.400 -0.047 0.000 0.799 96 E CB -0.394 29.279 29.700 -0.046 0.000 0.748 96 E HN 0.683 nan 8.360 nan 0.000 0.449 97 L N 0.123 121.321 121.223 -0.042 0.000 2.056 97 L HA -0.111 4.231 4.340 0.004 0.000 0.207 97 L C 2.543 179.401 176.870 -0.020 0.000 1.078 97 L CA 0.994 55.817 54.840 -0.028 0.000 0.749 97 L CB -0.536 41.508 42.059 -0.025 0.000 0.901 97 L HN 0.049 nan 8.230 nan 0.000 0.433 98 A N 0.392 123.198 122.820 -0.023 0.000 1.940 98 A HA -0.238 4.085 4.320 0.004 0.000 0.219 98 A C 2.541 180.116 177.584 -0.015 0.000 1.176 98 A CA 2.181 54.210 52.037 -0.014 0.000 0.631 98 A CB -0.658 18.333 19.000 -0.016 0.000 0.814 98 A HN 0.539 nan 8.150 nan 0.000 0.446 99 S N -0.775 114.913 115.700 -0.021 0.000 2.387 99 S HA -0.179 4.293 4.470 0.004 0.000 0.226 99 S C 1.888 176.480 174.600 -0.014 0.000 1.026 99 S CA 1.206 59.395 58.200 -0.018 0.000 0.972 99 S CB -0.483 62.704 63.200 -0.021 0.000 0.814 99 S HN 0.665 nan 8.310 nan 0.000 0.477 100 Q N 0.470 120.261 119.800 -0.015 0.000 2.291 100 Q HA 0.205 4.547 4.340 0.004 0.000 0.205 100 Q C 1.712 177.707 176.000 -0.008 0.000 0.970 100 Q CA 0.923 56.719 55.803 -0.012 0.000 0.876 100 Q CB -0.302 28.428 28.738 -0.013 0.000 0.935 100 Q HN 0.559 nan 8.270 nan 0.000 0.455 101 L N 0.044 121.263 121.223 -0.007 0.000 2.592 101 L HA 0.039 4.381 4.340 0.004 0.000 0.227 101 L C 0.094 176.963 176.870 -0.002 0.000 1.127 101 L CA 0.133 54.971 54.840 -0.004 0.000 0.884 101 L CB 0.197 42.255 42.059 -0.001 0.000 1.065 101 L HN 0.207 nan 8.230 nan 0.000 0.457 102 Q N -0.560 119.237 119.800 -0.005 0.000 2.487 102 Q HA -0.159 4.184 4.340 0.004 0.000 0.279 102 Q C -0.241 175.757 176.000 -0.002 0.000 1.228 102 Q CA -0.053 55.748 55.803 -0.004 0.000 0.873 102 Q CB -2.007 26.730 28.738 -0.002 0.000 1.260 102 Q HN 0.220 nan 8.270 nan 0.000 0.471 103 V N 0.966 120.878 119.914 -0.003 0.000 2.585 103 V HA -0.049 4.074 4.120 0.004 0.000 0.296 103 V C 1.362 177.451 176.094 -0.010 0.000 1.035 103 V CA 1.061 63.359 62.300 -0.003 0.000 1.084 103 V CB 1.114 32.936 31.823 -0.002 0.000 0.953 103 V HN 0.340 nan 8.190 nan 0.000 0.483 104 E N 2.850 123.045 120.200 -0.009 0.000 2.536 104 E HA 0.192 4.545 4.350 0.004 0.000 0.220 104 E C 0.247 176.826 176.600 -0.034 0.000 0.876 104 E CA -0.072 56.318 56.400 -0.017 0.000 1.190 104 E CB 0.768 30.464 29.700 -0.007 0.000 1.191 104 E HN 0.677 nan 8.360 nan 0.000 0.557 105 N N 1.084 119.762 118.700 -0.038 0.000 2.296 105 N HA 0.432 5.175 4.740 0.004 0.000 0.294 105 N C -1.336 174.068 175.510 -0.176 0.000 1.033 105 N CA -0.271 52.714 53.050 -0.108 0.000 0.839 105 N CB 1.817 40.301 38.487 -0.004 0.000 1.395 105 N HN -0.092 nan 8.380 nan 0.000 0.479 106 I N 2.369 122.734 120.570 -0.342 0.000 2.498 106 I HA 0.281 4.454 4.170 0.004 0.000 0.290 106 I C -1.102 174.731 176.117 -0.473 0.000 1.032 106 I CA -0.616 60.523 61.300 -0.268 0.000 1.073 106 I CB 1.703 39.631 38.000 -0.121 0.000 1.251 106 I HN 0.464 nan 8.210 nan 0.000 0.426 107 H N 5.584 124.650 119.070 -0.007 0.000 2.529 107 H HA 0.688 5.246 4.556 0.004 0.000 0.348 107 H C -1.204 174.112 175.328 -0.019 0.000 1.079 107 H CA -0.703 55.338 56.048 -0.012 0.000 1.198 107 H CB 2.313 32.069 29.762 -0.010 0.000 1.521 107 H HN 0.347 nan 8.280 nan 0.000 0.514 108 L N 1.850 123.118 121.223 0.075 0.000 2.436 108 L HA 0.687 5.029 4.340 0.004 0.000 0.268 108 L C -0.948 175.936 176.870 0.023 0.000 0.974 108 L CA -0.187 54.666 54.840 0.021 0.000 0.826 108 L CB 2.166 44.210 42.059 -0.025 0.000 1.291 108 L HN 0.574 nan 8.230 nan 0.000 0.406 109 S N 4.666 120.375 115.700 0.015 0.000 2.548 109 S HA 0.869 5.341 4.470 0.004 0.000 0.286 109 S C -1.040 173.565 174.600 0.009 0.000 1.098 109 S CA -0.541 57.669 58.200 0.016 0.000 0.930 109 S CB 1.012 64.223 63.200 0.019 0.000 1.070 109 S HN 0.580 nan 8.310 nan 0.000 0.480 110 I N 2.142 122.722 120.570 0.017 0.000 2.730 110 I HA 0.596 4.769 4.170 0.004 0.000 0.298 110 I C -0.468 175.666 176.117 0.028 0.000 1.089 110 I CA -0.555 60.757 61.300 0.019 0.000 1.041 110 I CB 2.375 40.386 38.000 0.017 0.000 1.235 110 I HN 0.564 nan 8.210 nan 0.000 0.423 111 S N 3.237 118.958 115.700 0.034 0.000 2.541 111 S HA 0.654 5.127 4.470 0.004 0.000 0.271 111 S C -2.172 172.459 174.600 0.053 0.000 1.133 111 S CA -0.623 57.600 58.200 0.039 0.000 0.876 111 S CB 1.628 64.850 63.200 0.038 0.000 1.105 111 S HN 0.754 nan 8.310 nan 0.000 0.470 112 D N 1.117 121.548 120.400 0.051 0.000 2.661 112 D HA 0.650 5.292 4.640 0.004 0.000 0.228 112 D C -0.367 175.968 176.300 0.059 0.000 1.183 112 D CA -0.560 53.480 54.000 0.067 0.000 0.844 112 D CB 1.318 42.152 40.800 0.057 0.000 1.555 112 D HN 0.562 nan 8.370 nan 0.000 0.453 113 E N 0.245 120.491 120.200 0.077 0.000 2.504 113 E HA 0.497 4.849 4.350 0.004 0.000 0.235 113 E C 0.897 177.498 176.600 0.001 0.000 0.827 113 E CA -0.822 55.610 56.400 0.053 0.000 0.903 113 E CB 1.039 30.792 29.700 0.087 0.000 1.622 113 E HN 0.177 nan 8.360 nan 0.000 0.392 114 R N -0.803 119.667 120.500 -0.050 0.000 2.096 114 R HA -0.122 4.220 4.340 0.004 0.000 0.240 114 R C 1.628 177.695 176.300 -0.389 0.000 1.139 114 R CA 2.212 58.169 56.100 -0.239 0.000 0.952 114 R CB -0.460 29.641 30.300 -0.332 0.000 0.854 114 R HN 0.554 nan 8.270 nan 0.000 0.436 115 H N -3.108 115.890 119.070 -0.120 0.000 2.729 115 H HA 0.184 4.742 4.556 0.003 0.000 0.263 115 H C -0.549 174.411 175.328 -0.613 0.000 0.961 115 H CA 0.133 55.949 56.048 -0.387 0.000 1.217 115 H CB 0.642 30.086 29.762 -0.529 0.000 1.447 115 H HN 0.029 nan 8.280 nan 0.000 0.496 116 Y N -0.310 120.062 120.300 0.119 0.000 2.477 116 Y HA 0.655 5.206 4.550 0.003 0.000 0.347 116 Y C -0.180 175.760 175.900 0.066 0.000 0.981 116 Y CA -1.271 56.883 58.100 0.090 0.000 1.033 116 Y CB 1.700 40.210 38.460 0.084 0.000 1.245 116 Y HN 0.028 nan 8.280 nan 0.000 0.455 120 T N 0.674 115.221 114.554 -0.013 0.000 2.893 120 T HA 0.674 5.026 4.350 0.004 0.000 0.293 120 T C -1.084 173.609 174.700 -0.012 0.000 1.027 120 T CA -0.444 61.647 62.100 -0.015 0.000 0.988 120 T CB 1.661 70.524 68.868 -0.007 0.000 1.043 120 T HN 1.059 nan 8.240 nan 0.000 0.461 121 V N 3.733 123.637 119.914 -0.017 0.000 2.709 121 V HA 0.605 4.728 4.120 0.004 0.000 0.308 121 V C -0.793 175.311 176.094 0.017 0.000 1.062 121 V CA -0.771 61.527 62.300 -0.004 0.000 0.901 121 V CB 1.900 33.700 31.823 -0.040 0.000 1.003 121 V HN 0.780 nan 8.190 nan 0.000 0.425 122 I N 5.124 125.731 120.570 0.061 0.000 2.466 122 I HA 0.481 4.653 4.170 0.004 0.000 0.289 122 I C -0.836 175.344 176.117 0.104 0.000 1.026 122 I CA -0.496 60.848 61.300 0.074 0.000 1.078 122 I CB 1.992 40.038 38.000 0.077 0.000 1.249 122 I HN 0.319 nan 8.210 nan 0.000 0.429 123 L N 5.871 127.133 121.223 0.066 0.000 2.309 123 L HA 0.576 4.919 4.340 0.004 0.000 0.282 123 L C -0.244 176.664 176.870 0.062 0.000 1.036 123 L CA -0.390 54.483 54.840 0.055 0.000 0.806 123 L CB 1.657 43.735 42.059 0.033 0.000 1.220 123 L HN 0.614 nan 8.230 nan 0.000 0.429 124 E N 3.687 123.925 120.200 0.064 0.000 2.292 124 E HA 0.473 4.825 4.350 0.004 0.000 0.272 124 E C -1.213 175.409 176.600 0.038 0.000 0.881 124 E CA -0.796 55.644 56.400 0.067 0.000 0.754 124 E CB 2.227 32.006 29.700 0.132 0.000 1.201 124 E HN 0.644 nan 8.360 nan 0.000 0.425 125 R N 0.000 120.517 120.500 0.029 0.000 2.786 125 R HA 0.000 4.342 4.340 0.004 0.000 0.208 125 R CA 0.000 56.110 56.100 0.017 0.000 0.921 125 R CB 0.000 30.306 30.300 0.011 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535