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 1gpq_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDLTISSLAK GETTKAAFNQ MVQGHKLPAW VMKGGTYTPA QTVTLGDETY DATA SEQUENCE QVMSAcKPHD cGSQRIAVMW SEKSNQMTGL FSTIDEKTSQ EKLTWLNVND DATA SEQUENCE ALSIDGKTVL FAALTGSLEN HPDGFNF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.006 0.000 2.045 2 D CA 0.000 54.002 54.000 0.004 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 3 D N 1.068 121.474 120.400 0.010 0.000 2.341 3 D HA 0.211 4.853 4.640 0.003 0.000 0.245 3 D C 0.235 176.497 176.300 -0.064 0.000 1.106 3 D CA -0.453 53.557 54.000 0.016 0.000 0.905 3 D CB 1.208 42.066 40.800 0.098 0.000 1.202 3 D HN 0.219 nan 8.370 nan 0.000 0.426 4 L N 2.276 123.484 121.223 -0.026 0.000 2.410 4 L HA 0.285 4.627 4.340 0.003 0.000 0.273 4 L C 0.140 176.930 176.870 -0.133 0.000 1.144 4 L CA 0.471 55.277 54.840 -0.057 0.000 0.863 4 L CB 0.068 42.157 42.059 0.050 0.000 1.140 4 L HN 0.541 nan 8.230 nan 0.000 0.463 5 T N 1.312 115.731 114.554 -0.225 0.000 2.841 5 T HA 0.449 4.802 4.350 0.003 0.000 0.296 5 T C 1.198 175.773 174.700 -0.209 0.000 1.166 5 T CA -0.629 61.301 62.100 -0.283 0.000 1.007 5 T CB 0.499 69.037 68.868 -0.551 0.000 1.253 5 T HN 0.448 nan 8.240 nan 0.000 0.511 6 I N 0.858 121.349 120.570 -0.133 0.000 2.361 6 I HA -0.136 4.036 4.170 0.003 0.000 0.251 6 I C 2.855 178.849 176.117 -0.206 0.000 1.133 6 I CA 1.496 62.745 61.300 -0.085 0.000 1.413 6 I CB -0.310 37.714 38.000 0.039 0.000 1.073 6 I HN 0.806 nan 8.210 nan 0.000 0.424 7 S N 0.431 116.002 115.700 -0.216 0.000 2.368 7 S HA -0.187 4.285 4.470 0.003 0.000 0.224 7 S C 2.307 176.728 174.600 -0.297 0.000 1.029 7 S CA 1.854 59.897 58.200 -0.262 0.000 0.988 7 S CB -0.311 62.782 63.200 -0.178 0.000 0.838 7 S HN 0.599 nan 8.310 nan 0.000 0.462 8 S N 1.286 116.824 115.700 -0.269 0.000 2.402 8 S HA 0.039 4.511 4.470 0.003 0.000 0.229 8 S C 1.929 176.354 174.600 -0.292 0.000 1.021 8 S CA 1.013 59.065 58.200 -0.247 0.000 0.974 8 S CB -0.770 62.301 63.200 -0.215 0.000 0.800 8 S HN 0.550 nan 8.310 nan 0.000 0.484 9 L N 1.241 122.256 121.223 -0.348 0.000 2.056 9 L HA 0.013 4.356 4.340 0.003 0.000 0.207 9 L C 3.206 179.856 176.870 -0.365 0.000 1.078 9 L CA 1.165 55.763 54.840 -0.404 0.000 0.749 9 L CB -0.823 40.969 42.059 -0.445 0.000 0.901 9 L HN 0.485 nan 8.230 nan 0.000 0.433 10 A N 0.001 122.484 122.820 -0.562 0.000 2.019 10 A HA -0.182 4.140 4.320 0.003 0.000 0.219 10 A C 2.172 179.484 177.584 -0.453 0.000 1.164 10 A CA 1.521 53.027 52.037 -0.885 0.000 0.644 10 A CB -0.215 17.813 19.000 -1.620 0.000 0.805 10 A HN 0.381 nan 8.150 nan 0.000 0.449 11 K N -0.651 119.552 120.400 -0.329 0.000 2.354 11 K HA 0.159 4.481 4.320 0.003 0.000 0.194 11 K C 0.955 177.466 176.600 -0.148 0.000 1.038 11 K CA 0.228 56.391 56.287 -0.207 0.000 1.052 11 K CB 0.324 32.716 32.500 -0.180 0.000 0.861 11 K HN 0.361 nan 8.250 nan 0.000 0.535 12 G N 1.504 110.205 108.800 -0.164 0.000 2.398 12 G HA2 -0.092 3.870 3.960 0.003 0.000 0.246 12 G HA3 -0.092 3.870 3.960 0.003 0.000 0.246 12 G C 0.499 175.356 174.900 -0.071 0.000 1.289 12 G CA -0.053 44.976 45.100 -0.118 0.000 0.869 12 G HN 0.092 nan 8.290 nan 0.000 0.543 13 E N 0.688 120.863 120.200 -0.042 0.000 2.085 13 E HA -0.192 4.160 4.350 0.003 0.000 0.194 13 E C 2.623 179.223 176.600 0.001 0.000 0.994 13 E CA 2.232 58.621 56.400 -0.018 0.000 0.801 13 E CB -0.080 29.615 29.700 -0.009 0.000 0.743 13 E HN 0.562 nan 8.360 nan 0.000 0.453 14 T N -3.512 111.050 114.554 0.013 0.000 3.100 14 T HA 0.027 4.379 4.350 0.003 0.000 0.253 14 T C 1.497 176.236 174.700 0.066 0.000 1.118 14 T CA 0.994 63.123 62.100 0.049 0.000 1.058 14 T CB -0.114 68.802 68.868 0.079 0.000 0.953 14 T HN 0.219 nan 8.240 nan 0.000 0.515 15 T N -2.068 112.491 114.554 0.008 0.000 2.975 15 T HA 0.326 4.678 4.350 0.003 0.000 0.261 15 T C 1.620 176.318 174.700 -0.003 0.000 0.984 15 T CA -0.224 61.865 62.100 -0.018 0.000 0.911 15 T CB 0.081 68.815 68.868 -0.222 0.000 1.127 15 T HN 0.279 nan 8.240 nan 0.000 0.514 16 K N 1.770 122.165 120.400 -0.009 0.000 2.103 16 K HA -0.015 4.307 4.320 0.003 0.000 0.207 16 K C 2.409 179.066 176.600 0.095 0.000 1.048 16 K CA 1.441 57.742 56.287 0.024 0.000 0.930 16 K CB -0.580 31.912 32.500 -0.014 0.000 0.716 16 K HN 0.390 nan 8.250 nan 0.000 0.444 17 A N 1.048 123.910 122.820 0.070 0.000 1.898 17 A HA -0.066 4.256 4.320 0.003 0.000 0.216 17 A C 2.329 179.964 177.584 0.086 0.000 1.181 17 A CA 1.776 53.856 52.037 0.071 0.000 0.620 17 A CB -0.686 18.347 19.000 0.055 0.000 0.819 17 A HN 0.487 nan 8.150 nan 0.000 0.442 18 A N -1.288 121.594 122.820 0.103 0.000 1.933 18 A HA -0.029 4.293 4.320 0.003 0.000 0.218 18 A C 2.040 179.683 177.584 0.099 0.000 1.175 18 A CA 1.522 53.627 52.037 0.113 0.000 0.628 18 A CB -0.681 18.418 19.000 0.166 0.000 0.814 18 A HN 0.697 nan 8.150 nan 0.000 0.444 19 F N 1.447 121.385 119.950 -0.020 0.000 2.146 19 F HA -0.176 4.353 4.527 0.004 0.000 0.298 19 F C 1.950 177.738 175.800 -0.020 0.000 1.096 19 F CA 1.914 59.892 58.000 -0.038 0.000 1.275 19 F CB -0.194 38.756 39.000 -0.084 0.000 1.008 19 F HN 0.198 nan 8.300 nan 0.000 0.480 20 N N 0.577 119.335 118.700 0.097 0.000 2.166 20 N HA -0.188 4.554 4.740 0.003 0.000 0.186 20 N C 1.752 177.215 175.510 -0.079 0.000 1.019 20 N CA 1.568 54.624 53.050 0.010 0.000 0.856 20 N CB -0.541 37.990 38.487 0.073 0.000 0.993 20 N HN 0.544 nan 8.380 nan 0.000 0.426 21 Q N 0.069 119.843 119.800 -0.043 0.000 2.119 21 Q HA -0.029 4.313 4.340 0.003 0.000 0.201 21 Q C 2.091 178.055 176.000 -0.061 0.000 0.972 21 Q CA 0.816 56.600 55.803 -0.032 0.000 0.847 21 Q CB -0.091 28.653 28.738 0.010 0.000 0.903 21 Q HN 0.417 nan 8.270 nan 0.000 0.433 22 M N 0.880 120.405 119.600 -0.124 0.000 2.086 22 M HA -0.134 4.348 4.480 0.003 0.000 0.261 22 M C 1.881 178.091 176.300 -0.150 0.000 1.067 22 M CA 1.552 56.770 55.300 -0.137 0.000 1.116 22 M CB 0.114 32.589 32.600 -0.209 0.000 1.348 22 M HN 0.188 nan 8.290 nan 0.000 0.407 23 V N -1.108 118.619 119.914 -0.312 0.000 3.623 23 V HA 0.090 4.212 4.120 0.003 0.000 0.271 23 V C 0.656 176.717 176.094 -0.056 0.000 1.248 23 V CA -0.156 62.021 62.300 -0.205 0.000 1.156 23 V CB -1.459 30.105 31.823 -0.432 0.000 0.870 23 V HN 0.512 nan 8.190 nan 0.000 0.453 24 Q N 2.064 121.821 119.800 -0.071 0.000 2.269 24 Q HA 0.375 4.717 4.340 0.003 0.000 0.300 24 Q C 1.326 177.211 176.000 -0.192 0.000 1.070 24 Q CA 1.617 57.365 55.803 -0.091 0.000 0.957 24 Q CB 0.003 28.700 28.738 -0.067 0.000 1.131 24 Q HN 1.165 nan 8.270 nan 0.000 0.377 25 G N 3.048 111.716 108.800 -0.220 0.000 2.199 25 G HA2 -0.227 3.735 3.960 0.003 0.000 0.254 25 G HA3 -0.227 3.735 3.960 0.003 0.000 0.254 25 G C -0.191 174.421 174.900 -0.480 0.000 0.982 25 G CA 0.244 45.136 45.100 -0.347 0.000 0.632 25 G HN 0.768 nan 8.290 nan 0.000 0.529 26 H N -0.527 118.484 119.070 -0.099 0.000 2.569 26 H HA 0.654 5.211 4.556 0.003 0.000 0.357 26 H C -0.378 174.859 175.328 -0.152 0.000 1.153 26 H CA -0.567 55.405 56.048 -0.127 0.000 1.193 26 H CB 2.047 31.713 29.762 -0.160 0.000 1.602 26 H HN 0.079 nan 8.280 nan 0.000 0.523 27 K N 3.313 123.684 120.400 -0.048 0.000 2.484 27 K HA 0.298 4.620 4.320 0.003 0.000 0.226 27 K C -0.923 175.557 176.600 -0.200 0.000 1.031 27 K CA -0.321 55.905 56.287 -0.102 0.000 1.026 27 K CB -0.554 31.902 32.500 -0.073 0.000 1.412 27 K HN 0.444 nan 8.250 nan 0.000 0.492 28 L N 3.980 125.031 121.223 -0.287 0.000 2.439 28 L HA 0.458 4.800 4.340 0.003 0.000 0.261 28 L C -1.591 175.047 176.870 -0.387 0.000 1.153 28 L CA -2.187 52.344 54.840 -0.515 0.000 0.808 28 L CB 0.264 41.962 42.059 -0.602 0.000 1.126 28 L HN 0.459 nan 8.230 nan 0.000 0.460 29 P HA 0.029 nan 4.420 nan 0.000 0.269 29 P C 0.035 177.162 177.300 -0.288 0.000 1.215 29 P CA -0.149 62.800 63.100 -0.251 0.000 0.780 29 P CB 0.722 32.336 31.700 -0.143 0.000 0.898 30 A N 2.883 125.650 122.820 -0.088 0.000 2.070 30 A HA -0.138 4.184 4.320 0.003 0.000 0.220 30 A C 1.813 179.400 177.584 0.005 0.000 1.159 30 A CA 1.075 53.087 52.037 -0.042 0.000 0.656 30 A CB -1.388 17.629 19.000 0.027 0.000 0.800 30 A HN 0.871 nan 8.150 nan 0.000 0.453 31 W N -0.121 121.199 121.300 0.034 0.000 2.421 31 W HA -0.083 4.578 4.660 0.003 0.000 0.270 31 W C 1.138 177.680 176.519 0.038 0.000 1.233 31 W CA 1.154 58.521 57.345 0.035 0.000 1.226 31 W CB -1.021 28.467 29.460 0.048 0.000 1.121 31 W HN 0.113 nan 8.180 nan 0.000 0.579 32 V N 2.706 122.342 119.914 -0.464 0.000 2.261 32 V HA -0.352 3.770 4.120 0.003 0.000 0.246 32 V C 2.767 178.792 176.094 -0.116 0.000 1.047 32 V CA 2.628 64.679 62.300 -0.414 0.000 1.015 32 V CB -0.834 30.631 31.823 -0.597 0.000 0.642 32 V HN 0.117 nan 8.190 nan 0.000 0.446 33 M N -0.558 118.961 119.600 -0.134 0.000 2.229 33 M HA -0.163 4.319 4.480 0.003 0.000 0.264 33 M C 2.296 178.532 176.300 -0.106 0.000 1.063 33 M CA 1.563 56.757 55.300 -0.176 0.000 1.114 33 M CB -0.448 32.049 32.600 -0.172 0.000 1.387 33 M HN 0.249 nan 8.290 nan 0.000 0.420 34 K N 0.627 121.016 120.400 -0.018 0.000 2.148 34 K HA -0.034 4.288 4.320 0.003 0.000 0.204 34 K C 0.239 176.862 176.600 0.037 0.000 1.050 34 K CA 1.147 57.446 56.287 0.020 0.000 0.942 34 K CB 0.098 32.644 32.500 0.077 0.000 0.724 34 K HN 0.427 nan 8.250 nan 0.000 0.446 35 G N -0.192 108.660 108.800 0.087 0.000 3.017 35 G HA2 -0.019 3.943 3.960 0.003 0.000 0.680 35 G HA3 -0.019 3.943 3.960 0.003 0.000 0.680 35 G C -0.043 174.978 174.900 0.202 0.000 1.179 35 G CA -0.565 44.594 45.100 0.098 0.000 1.142 35 G HN 0.473 nan 8.290 nan 0.000 0.489 36 G N 0.258 109.256 108.800 0.330 0.000 2.508 36 G HA2 0.701 4.663 3.960 0.003 0.000 0.278 36 G HA3 0.701 4.663 3.960 0.003 0.000 0.278 36 G C 0.441 175.435 174.900 0.156 0.000 1.389 36 G CA 0.207 45.444 45.100 0.229 0.000 1.050 36 G HN 1.014 nan 8.290 nan 0.000 0.522 37 T N 0.928 115.468 114.554 -0.024 0.000 2.752 37 T HA 0.416 4.768 4.350 0.003 0.000 0.295 37 T C -0.585 174.146 174.700 0.051 0.000 0.923 37 T CA 0.417 62.486 62.100 -0.052 0.000 1.112 37 T CB -0.200 68.553 68.868 -0.192 0.000 0.884 37 T HN 0.452 nan 8.240 nan 0.000 0.525 38 Y N 0.710 120.989 120.300 -0.034 0.000 2.662 38 Y HA 0.848 5.400 4.550 0.003 0.000 0.335 38 Y C 0.077 175.969 175.900 -0.014 0.000 1.066 38 Y CA -1.350 56.745 58.100 -0.007 0.000 1.116 38 Y CB 1.040 39.512 38.460 0.019 0.000 1.308 38 Y HN 0.576 nan 8.280 nan 0.000 0.502 39 T N -1.763 112.882 114.554 0.151 0.000 2.907 39 T HA 0.650 5.002 4.350 0.003 0.000 0.290 39 T C -3.021 171.807 174.700 0.214 0.000 1.066 39 T CA -2.411 59.720 62.100 0.052 0.000 1.012 39 T CB 1.400 70.273 68.868 0.008 0.000 1.184 39 T HN 0.500 nan 8.240 nan 0.000 0.522 40 P HA 0.407 nan 4.420 nan 0.000 0.269 40 P C -0.418 176.958 177.300 0.126 0.000 1.209 40 P CA -0.262 62.929 63.100 0.152 0.000 0.776 40 P CB 0.087 31.843 31.700 0.094 0.000 0.876 41 A N 3.136 126.033 122.820 0.129 0.000 2.425 41 A HA 0.190 4.513 4.320 0.003 0.000 0.242 41 A C 0.002 177.649 177.584 0.105 0.000 1.077 41 A CA 0.215 52.326 52.037 0.123 0.000 0.781 41 A CB -0.072 19.014 19.000 0.143 0.000 1.020 41 A HN 0.572 nan 8.150 nan 0.000 0.494 42 Q N -0.218 119.643 119.800 0.102 0.000 2.394 42 Q HA 0.446 4.788 4.340 0.003 0.000 0.273 42 Q C -1.047 175.012 176.000 0.099 0.000 1.089 42 Q CA -0.666 55.189 55.803 0.086 0.000 0.812 42 Q CB 2.302 31.081 28.738 0.068 0.000 1.353 42 Q HN 0.724 nan 8.270 nan 0.000 0.438 43 T N 1.362 115.967 114.554 0.085 0.000 2.817 43 T HA 0.440 4.792 4.350 0.003 0.000 0.293 43 T C -0.536 174.221 174.700 0.095 0.000 0.964 43 T CA -0.323 61.829 62.100 0.087 0.000 1.085 43 T CB 0.638 69.541 68.868 0.059 0.000 0.921 43 T HN 0.223 nan 8.240 nan 0.000 0.502 44 V N 3.293 123.282 119.914 0.126 0.000 2.709 44 V HA 0.482 4.605 4.120 0.003 0.000 0.308 44 V C -0.076 176.120 176.094 0.170 0.000 1.062 44 V CA -0.870 61.509 62.300 0.131 0.000 0.901 44 V CB 2.471 34.373 31.823 0.133 0.000 1.003 44 V HN 0.927 nan 8.190 nan 0.000 0.425 45 T N 6.145 120.774 114.554 0.125 0.000 2.772 45 T HA 0.612 4.964 4.350 0.003 0.000 0.288 45 T C -0.503 174.287 174.700 0.150 0.000 0.994 45 T CA -0.247 61.934 62.100 0.136 0.000 0.951 45 T CB 0.605 69.515 68.868 0.070 0.000 0.933 45 T HN 0.360 nan 8.240 nan 0.000 0.447 46 L N 3.705 125.064 121.223 0.226 0.000 2.294 46 L HA 0.583 4.925 4.340 0.003 0.000 0.283 46 L C 1.225 178.204 176.870 0.181 0.000 1.015 46 L CA -0.388 54.583 54.840 0.218 0.000 0.831 46 L CB 0.819 43.015 42.059 0.228 0.000 1.217 46 L HN 0.973 nan 8.230 nan 0.000 0.420 47 G N 3.922 112.805 108.800 0.138 0.000 2.536 47 G HA2 -0.364 3.598 3.960 0.003 0.000 0.280 47 G HA3 -0.364 3.598 3.960 0.003 0.000 0.280 47 G C 0.112 175.057 174.900 0.075 0.000 1.152 47 G CA 0.543 45.701 45.100 0.098 0.000 0.970 47 G HN 0.887 nan 8.290 nan 0.000 0.549 48 D N 0.912 121.347 120.400 0.057 0.000 2.559 48 D HA 0.426 5.068 4.640 0.003 0.000 0.234 48 D C 0.043 176.350 176.300 0.011 0.000 1.226 48 D CA 0.022 54.040 54.000 0.029 0.000 0.830 48 D CB 0.491 41.300 40.800 0.014 0.000 1.028 48 D HN 0.400 nan 8.370 nan 0.000 0.492 49 E N 0.167 120.391 120.200 0.040 0.000 2.187 49 E HA 0.382 4.734 4.350 0.003 0.000 0.268 49 E C -0.493 176.091 176.600 -0.026 0.000 0.896 49 E CA -0.543 55.837 56.400 -0.032 0.000 0.766 49 E CB 1.844 31.545 29.700 0.001 0.000 1.142 49 E HN -0.009 nan 8.360 nan 0.000 0.408 50 T N 2.634 117.088 114.554 -0.167 0.000 2.829 50 T HA 0.535 4.887 4.350 0.003 0.000 0.282 50 T C -0.627 173.907 174.700 -0.277 0.000 0.990 50 T CA -0.320 61.718 62.100 -0.103 0.000 1.028 50 T CB 0.339 69.150 68.868 -0.096 0.000 0.951 50 T HN 0.214 nan 8.240 nan 0.000 0.460 51 Y N 0.732 121.017 120.300 -0.025 0.000 2.536 51 Y HA 0.465 5.017 4.550 0.004 0.000 0.347 51 Y C 0.152 176.065 175.900 0.022 0.000 1.000 51 Y CA -1.232 56.858 58.100 -0.017 0.000 1.051 51 Y CB 1.654 40.141 38.460 0.045 0.000 1.259 51 Y HN 0.309 nan 8.280 nan 0.000 0.468 52 Q N 1.847 121.788 119.800 0.235 0.000 2.290 52 Q HA 0.514 4.856 4.340 0.003 0.000 0.259 52 Q C -1.199 174.975 176.000 0.290 0.000 0.941 52 Q CA -0.600 55.353 55.803 0.249 0.000 0.912 52 Q CB 2.104 31.050 28.738 0.346 0.000 1.244 52 Q HN 0.476 nan 8.270 nan 0.000 0.441 53 V N 4.594 124.631 119.914 0.204 0.000 2.417 53 V HA 0.593 4.715 4.120 0.003 0.000 0.291 53 V C -0.129 176.042 176.094 0.129 0.000 1.024 53 V CA -0.444 61.951 62.300 0.158 0.000 0.861 53 V CB 1.385 33.266 31.823 0.096 0.000 0.985 53 V HN 0.749 nan 8.190 nan 0.000 0.436 54 M N 3.367 123.042 119.600 0.124 0.000 2.667 54 M HA 0.785 5.267 4.480 0.003 0.000 0.286 54 M C -0.466 175.890 176.300 0.094 0.000 1.270 54 M CA -0.394 54.971 55.300 0.108 0.000 0.826 54 M CB 2.765 35.430 32.600 0.109 0.000 1.743 54 M HN 0.676 nan 8.290 nan 0.000 0.460 55 S N 0.033 115.793 115.700 0.100 0.000 2.638 55 S HA 1.019 5.491 4.470 0.003 0.000 0.274 55 S C -1.434 173.257 174.600 0.151 0.000 1.157 55 S CA -0.669 57.591 58.200 0.100 0.000 0.826 55 S CB 2.239 65.466 63.200 0.044 0.000 1.139 55 S HN 1.193 nan 8.310 nan 0.000 0.474 56 A N -0.115 122.818 122.820 0.188 0.000 2.606 56 A HA 0.847 5.169 4.320 0.003 0.000 0.293 56 A C -0.408 177.304 177.584 0.214 0.000 1.082 56 A CA -0.452 51.731 52.037 0.242 0.000 0.685 56 A CB 0.693 19.913 19.000 0.368 0.000 1.284 56 A HN 2.212 nan 8.150 nan 0.000 0.408 57 c N -0.113 118.453 118.600 -0.057 0.000 2.971 57 c HA 0.838 5.410 4.570 0.003 0.000 0.310 57 c C -0.054 173.391 174.090 -1.075 0.000 1.285 57 c CA -1.142 54.933 56.329 -0.423 0.000 1.593 57 c CB 1.054 43.395 42.510 -0.282 0.000 2.076 57 c HN 1.118 nan 8.230 nan 0.000 0.472 58 K N 1.753 121.257 120.400 -1.493 0.000 2.419 58 K HA 0.225 4.547 4.320 0.003 0.000 0.282 58 K C -2.329 173.809 176.600 -0.770 0.000 1.056 58 K CA -0.569 54.736 56.287 -1.637 0.000 1.035 58 K CB 0.083 31.904 32.500 -1.131 0.000 0.921 58 K HN 0.450 nan 8.250 nan 0.000 0.472 59 P HA -0.105 nan 4.420 nan 0.000 0.261 59 P C -1.023 176.026 177.300 -0.418 0.000 1.183 59 P CA 0.619 63.400 63.100 -0.533 0.000 0.761 59 P CB 0.320 31.762 31.700 -0.430 0.000 0.785 60 H N 0.029 119.007 119.070 -0.154 0.000 3.179 60 H HA -0.213 4.344 4.556 0.003 0.000 0.250 60 H C 0.083 175.339 175.328 -0.121 0.000 1.142 60 H CA 1.342 57.321 56.048 -0.115 0.000 1.165 60 H CB -1.707 28.006 29.762 -0.081 0.000 1.253 60 H HN 0.492 nan 8.280 nan 0.000 0.325 61 D N -0.617 119.715 120.400 -0.113 0.000 3.216 61 D HA 0.172 4.814 4.640 0.003 0.000 0.348 61 D C 1.141 177.332 176.300 -0.181 0.000 1.407 61 D CA 0.270 54.203 54.000 -0.112 0.000 0.744 61 D CB -0.616 40.127 40.800 -0.096 0.000 1.264 61 D HN 0.255 nan 8.370 nan 0.000 0.543 62 c N -0.392 118.098 118.600 -0.184 0.000 2.429 62 c HA 0.118 4.690 4.570 0.003 0.000 0.277 62 c C 2.604 176.596 174.090 -0.164 0.000 1.262 62 c CA 1.574 57.775 56.329 -0.212 0.000 1.733 62 c CB -1.143 41.254 42.510 -0.187 0.000 2.010 62 c HN 0.581 nan 8.230 nan 0.000 0.483 63 G N -0.695 108.034 108.800 -0.118 0.000 2.679 63 G HA2 0.000 3.962 3.960 0.003 0.000 0.212 63 G HA3 0.000 3.962 3.960 0.003 0.000 0.212 63 G C 1.734 176.580 174.900 -0.091 0.000 1.137 63 G CA 1.010 46.053 45.100 -0.096 0.000 0.787 63 G HN 0.595 nan 8.290 nan 0.000 0.534 64 S N -1.275 114.366 115.700 -0.097 0.000 2.475 64 S HA 0.199 4.671 4.470 0.003 0.000 0.224 64 S C 0.728 175.280 174.600 -0.080 0.000 1.042 64 S CA 0.083 58.240 58.200 -0.072 0.000 0.935 64 S CB 0.435 63.607 63.200 -0.047 0.000 0.801 64 S HN 0.482 nan 8.310 nan 0.000 0.509 65 Q N 0.732 120.466 119.800 -0.111 0.000 2.320 65 Q HA 0.431 4.773 4.340 0.003 0.000 0.272 65 Q C -1.440 174.507 176.000 -0.088 0.000 1.023 65 Q CA -0.801 54.947 55.803 -0.092 0.000 0.855 65 Q CB 1.365 30.187 28.738 0.139 0.000 1.367 65 Q HN 0.256 nan 8.270 nan 0.000 0.406 66 R N 3.178 123.585 120.500 -0.156 0.000 2.733 66 R HA 0.655 4.997 4.340 0.003 0.000 0.272 66 R C -1.776 174.486 176.300 -0.063 0.000 1.029 66 R CA -0.727 55.387 56.100 0.022 0.000 0.888 66 R CB 0.982 31.232 30.300 -0.084 0.000 1.251 66 R HN 0.725 nan 8.270 nan 0.000 0.464 67 I N -0.092 120.572 120.570 0.156 0.000 2.827 67 I HA 0.724 4.896 4.170 0.003 0.000 0.298 67 I C -1.503 174.669 176.117 0.092 0.000 1.235 67 I CA -0.703 60.668 61.300 0.119 0.000 1.021 67 I CB 2.355 40.513 38.000 0.264 0.000 1.259 67 I HN 0.985 nan 8.210 nan 0.000 0.427 68 A N 6.307 129.155 122.820 0.047 0.000 2.401 68 A HA 0.881 5.203 4.320 0.003 0.000 0.310 68 A C -1.714 175.918 177.584 0.080 0.000 1.075 68 A CA -0.495 51.573 52.037 0.052 0.000 0.746 68 A CB 1.934 20.942 19.000 0.013 0.000 1.277 68 A HN 0.458 nan 8.150 nan 0.000 0.425 69 V N 2.871 122.847 119.914 0.103 0.000 2.841 69 V HA 0.609 4.731 4.120 0.003 0.000 0.310 69 V C -0.431 175.764 176.094 0.168 0.000 1.090 69 V CA -0.428 61.951 62.300 0.132 0.000 0.930 69 V CB 1.931 33.839 31.823 0.140 0.000 1.014 69 V HN 1.028 nan 8.190 nan 0.000 0.425 70 M N 2.876 122.592 119.600 0.195 0.000 2.311 70 M HA 0.699 5.181 4.480 0.003 0.000 0.325 70 M C -1.714 174.857 176.300 0.452 0.000 1.061 70 M CA -0.390 55.064 55.300 0.257 0.000 0.957 70 M CB 2.281 34.917 32.600 0.059 0.000 1.646 70 M HN 0.717 nan 8.290 nan 0.000 0.434 71 W N 2.916 124.394 121.300 0.295 0.000 2.600 71 W HA 0.658 5.319 4.660 0.003 0.000 0.325 71 W C -1.504 175.117 176.519 0.170 0.000 1.034 71 W CA -0.701 56.783 57.345 0.231 0.000 1.226 71 W CB 1.890 31.431 29.460 0.136 0.000 1.379 71 W HN 0.815 nan 8.180 nan 0.000 0.466 72 S N 4.716 120.302 115.700 -0.190 0.000 2.448 72 S HA 0.227 4.699 4.470 0.003 0.000 0.320 72 S C 0.713 174.880 174.600 -0.721 0.000 1.071 72 S CA -0.324 57.494 58.200 -0.637 0.000 1.113 72 S CB 0.848 63.668 63.200 -0.635 0.000 0.972 72 S HN 0.678 nan 8.310 nan 0.000 0.465 73 E N 3.646 123.268 120.200 -0.963 0.000 2.106 73 E HA -0.160 4.192 4.350 0.003 0.000 0.192 73 E C 1.729 178.141 176.600 -0.314 0.000 0.984 73 E CA 0.746 56.740 56.400 -0.677 0.000 0.806 73 E CB -0.025 29.285 29.700 -0.650 0.000 0.750 73 E HN 0.732 nan 8.360 nan 0.000 0.458 74 K N 0.950 121.157 120.400 -0.322 0.000 2.059 74 K HA -0.197 4.125 4.320 0.003 0.000 0.212 74 K C 2.098 178.618 176.600 -0.134 0.000 1.050 74 K CA 2.012 58.177 56.287 -0.203 0.000 0.927 74 K CB -0.028 32.340 32.500 -0.221 0.000 0.714 74 K HN 0.130 nan 8.250 nan 0.000 0.447 75 S N -1.135 114.481 115.700 -0.139 0.000 2.523 75 S HA 0.052 4.524 4.470 0.003 0.000 0.217 75 S C 0.856 175.459 174.600 0.005 0.000 0.996 75 S CA 0.284 58.453 58.200 -0.051 0.000 0.921 75 S CB 0.185 63.367 63.200 -0.031 0.000 0.829 75 S HN 0.597 nan 8.310 nan 0.000 0.495 76 N N 0.576 119.274 118.700 -0.002 0.000 2.924 76 N HA -0.246 4.497 4.740 0.003 0.000 0.210 76 N C -0.532 175.133 175.510 0.258 0.000 0.902 76 N CA 1.066 54.205 53.050 0.150 0.000 1.061 76 N CB -1.584 36.983 38.487 0.133 0.000 0.985 76 N HN 0.662 nan 8.380 nan 0.000 0.600 77 Q N 0.938 120.841 119.800 0.172 0.000 2.333 77 Q HA 0.180 4.522 4.340 0.003 0.000 0.299 77 Q C -0.008 176.188 176.000 0.328 0.000 1.067 77 Q CA 0.883 56.813 55.803 0.211 0.000 0.943 77 Q CB 0.643 29.479 28.738 0.163 0.000 1.233 77 Q HN 0.332 nan 8.270 nan 0.000 0.401 78 M N 1.735 121.496 119.600 0.268 0.000 2.259 78 M HA 0.321 4.803 4.480 0.003 0.000 0.304 78 M C -1.384 175.018 176.300 0.170 0.000 1.019 78 M CA -0.174 55.287 55.300 0.268 0.000 0.922 78 M CB 2.047 34.767 32.600 0.199 0.000 1.600 78 M HN 0.504 nan 8.290 nan 0.000 0.433 79 T N 2.636 117.299 114.554 0.182 0.000 2.876 79 T HA 0.858 5.210 4.350 0.003 0.000 0.289 79 T C -0.339 174.438 174.700 0.127 0.000 1.014 79 T CA -0.676 61.505 62.100 0.134 0.000 0.986 79 T CB 1.897 70.842 68.868 0.130 0.000 1.021 79 T HN 0.834 nan 8.240 nan 0.000 0.458 80 G N 0.833 109.700 108.800 0.111 0.000 2.766 80 G HA2 0.721 4.683 3.960 0.003 0.000 0.288 80 G HA3 0.721 4.683 3.960 0.003 0.000 0.288 80 G C -2.203 172.749 174.900 0.086 0.000 1.408 80 G CA -0.663 44.492 45.100 0.092 0.000 0.852 80 G HN 0.702 nan 8.290 nan 0.000 0.487 81 L N -0.279 120.943 121.223 -0.002 0.000 2.476 81 L HA 0.795 5.137 4.340 0.003 0.000 0.269 81 L C -2.032 174.766 176.870 -0.120 0.000 0.965 81 L CA -0.866 53.853 54.840 -0.201 0.000 0.845 81 L CB 1.718 43.591 42.059 -0.309 0.000 1.259 81 L HN 0.459 nan 8.230 nan 0.000 0.403 82 F N 3.823 123.591 119.950 -0.303 0.000 2.443 82 F HA 0.781 5.310 4.527 0.003 0.000 0.335 82 F C -0.150 175.536 175.800 -0.190 0.000 1.104 82 F CA -0.026 57.855 58.000 -0.198 0.000 1.013 82 F CB 1.842 40.721 39.000 -0.202 0.000 1.136 82 F HN 0.563 nan 8.300 nan 0.000 0.470 83 S N 3.839 119.101 115.700 -0.729 0.000 2.594 83 S HA 0.691 5.163 4.470 0.003 0.000 0.296 83 S C -1.129 173.187 174.600 -0.474 0.000 1.124 83 S CA -0.347 57.583 58.200 -0.449 0.000 1.011 83 S CB 1.200 64.228 63.200 -0.286 0.000 1.016 83 S HN 0.686 nan 8.310 nan 0.000 0.485 84 T N 5.588 119.999 114.554 -0.238 0.000 2.841 84 T HA 0.562 4.914 4.350 0.003 0.000 0.283 84 T C -0.757 173.904 174.700 -0.064 0.000 1.000 84 T CA -0.577 61.447 62.100 -0.127 0.000 0.977 84 T CB 0.804 69.672 68.868 0.000 0.000 0.979 84 T HN 0.546 nan 8.240 nan 0.000 0.446 85 I N 2.710 123.249 120.570 -0.052 0.000 2.441 85 I HA 0.397 4.569 4.170 0.003 0.000 0.295 85 I C -0.026 176.084 176.117 -0.011 0.000 0.994 85 I CA -0.804 60.478 61.300 -0.030 0.000 1.144 85 I CB 1.774 39.749 38.000 -0.042 0.000 1.314 85 I HN 0.641 nan 8.210 nan 0.000 0.445 86 D N 5.560 125.959 120.400 -0.001 0.000 2.438 86 D HA 0.057 4.699 4.640 0.003 0.000 0.257 86 D C 0.948 177.250 176.300 0.004 0.000 1.148 86 D CA -0.202 53.801 54.000 0.005 0.000 0.902 86 D CB 1.235 42.042 40.800 0.012 0.000 1.062 86 D HN 0.489 nan 8.370 nan 0.000 0.518 87 E N 3.309 123.509 120.200 -0.001 0.000 2.085 87 E HA -0.206 4.146 4.350 0.003 0.000 0.194 87 E C 0.955 177.557 176.600 0.004 0.000 0.994 87 E CA 1.196 57.596 56.400 -0.001 0.000 0.801 87 E CB 0.303 30.000 29.700 -0.005 0.000 0.743 87 E HN 0.479 nan 8.360 nan 0.000 0.453 88 K N -0.519 119.883 120.400 0.004 0.000 2.360 88 K HA -0.085 4.237 4.320 0.003 0.000 0.201 88 K C 1.720 178.325 176.600 0.008 0.000 1.046 88 K CA 1.553 57.844 56.287 0.006 0.000 0.945 88 K CB 0.001 32.505 32.500 0.006 0.000 0.750 88 K HN 0.240 nan 8.250 nan 0.000 0.464 89 T N -3.801 110.759 114.554 0.010 0.000 3.084 89 T HA 0.146 4.499 4.350 0.003 0.000 0.270 89 T C 0.438 175.146 174.700 0.014 0.000 1.008 89 T CA -0.309 61.799 62.100 0.012 0.000 0.900 89 T CB 0.430 69.306 68.868 0.014 0.000 1.084 89 T HN -0.050 nan 8.240 nan 0.000 0.538 90 S N 1.342 117.050 115.700 0.014 0.000 3.587 90 S HA -0.177 4.295 4.470 0.003 0.000 0.337 90 S C 0.030 174.643 174.600 0.023 0.000 1.119 90 S CA 0.645 58.856 58.200 0.018 0.000 0.976 90 S CB -1.504 61.707 63.200 0.019 0.000 0.922 90 S HN 0.830 nan 8.310 nan 0.000 0.503 91 Q N 0.033 119.845 119.800 0.020 0.000 2.297 91 Q HA 0.707 5.049 4.340 0.003 0.000 0.268 91 Q C -0.159 175.855 176.000 0.023 0.000 1.045 91 Q CA -0.698 55.120 55.803 0.024 0.000 0.861 91 Q CB 1.838 30.589 28.738 0.021 0.000 1.344 91 Q HN 0.452 nan 8.270 nan 0.000 0.452 92 E N 1.127 121.344 120.200 0.029 0.000 2.291 92 E HA 0.266 4.618 4.350 0.003 0.000 0.276 92 E C -1.646 174.964 176.600 0.017 0.000 0.896 92 E CA -0.473 55.940 56.400 0.022 0.000 0.774 92 E CB 1.289 31.022 29.700 0.056 0.000 1.227 92 E HN 0.305 nan 8.360 nan 0.000 0.413 93 K N 4.452 124.850 120.400 -0.003 0.000 2.240 93 K HA 0.429 4.751 4.320 0.003 0.000 0.271 93 K C -0.619 175.953 176.600 -0.046 0.000 1.018 93 K CA -0.472 55.813 56.287 -0.002 0.000 0.874 93 K CB 1.170 33.683 32.500 0.021 0.000 1.098 93 K HN 0.410 nan 8.250 nan 0.000 0.458 94 L N 2.394 123.570 121.223 -0.077 0.000 2.317 94 L HA 0.425 4.767 4.340 0.003 0.000 0.281 94 L C -0.179 176.540 176.870 -0.251 0.000 1.024 94 L CA -0.708 53.990 54.840 -0.237 0.000 0.810 94 L CB 1.851 43.691 42.059 -0.366 0.000 1.240 94 L HN 0.565 nan 8.230 nan 0.000 0.427 95 T N 0.828 115.206 114.554 -0.294 0.000 2.815 95 T HA 0.321 4.673 4.350 0.003 0.000 0.289 95 T C -0.872 173.608 174.700 -0.367 0.000 1.000 95 T CA -0.414 61.561 62.100 -0.208 0.000 0.958 95 T CB 0.492 69.303 68.868 -0.094 0.000 0.944 95 T HN 0.288 nan 8.240 nan 0.000 0.442 96 W N 3.674 124.945 121.300 -0.048 0.000 2.322 96 W HA 0.513 5.175 4.660 0.002 0.000 0.307 96 W C -0.195 176.247 176.519 -0.129 0.000 1.220 96 W CA -0.935 56.381 57.345 -0.049 0.000 1.210 96 W CB 0.491 29.949 29.460 -0.004 0.000 1.223 96 W HN 0.381 nan 8.180 nan 0.000 0.511 97 L N 4.744 126.011 121.223 0.072 0.000 2.283 97 L HA 0.204 4.546 4.340 0.003 0.000 0.281 97 L C 0.447 177.373 176.870 0.093 0.000 1.033 97 L CA -0.890 53.927 54.840 -0.038 0.000 0.848 97 L CB 0.541 42.512 42.059 -0.146 0.000 1.226 97 L HN 0.606 nan 8.230 nan 0.000 0.429 98 N N 1.994 120.779 118.700 0.143 0.000 2.738 98 N HA -0.177 4.565 4.740 0.003 0.000 0.249 98 N C -0.797 174.775 175.510 0.102 0.000 1.047 98 N CA 0.308 53.424 53.050 0.109 0.000 0.707 98 N CB -0.591 37.937 38.487 0.069 0.000 0.937 98 N HN 0.334 nan 8.380 nan 0.000 0.545 99 V N 2.096 122.076 119.914 0.111 0.000 2.387 99 V HA 0.131 4.253 4.120 0.003 0.000 0.260 99 V C 1.227 177.336 176.094 0.025 0.000 1.054 99 V CA -0.214 62.124 62.300 0.064 0.000 0.967 99 V CB 0.131 31.960 31.823 0.010 0.000 1.036 99 V HN 0.524 nan 8.190 nan 0.000 0.481 100 N N 2.257 120.977 118.700 0.033 0.000 2.381 100 N HA 0.076 4.818 4.740 0.003 0.000 0.254 100 N C 0.802 176.311 175.510 -0.002 0.000 1.264 100 N CA -0.421 52.644 53.050 0.025 0.000 0.942 100 N CB 1.044 39.559 38.487 0.047 0.000 1.190 100 N HN 0.544 nan 8.380 nan 0.000 0.495 101 D N 0.331 120.728 120.400 -0.004 0.000 2.149 101 D HA -0.177 4.465 4.640 0.003 0.000 0.198 101 D C 2.034 178.324 176.300 -0.017 0.000 0.990 101 D CA 1.626 55.613 54.000 -0.020 0.000 0.839 101 D CB -0.219 40.572 40.800 -0.014 0.000 0.948 101 D HN 0.666 nan 8.370 nan 0.000 0.460 102 A N -0.200 122.626 122.820 0.010 0.000 1.978 102 A HA -0.071 4.251 4.320 0.003 0.000 0.220 102 A C 2.037 179.627 177.584 0.009 0.000 1.170 102 A CA 0.995 53.047 52.037 0.025 0.000 0.636 102 A CB -0.498 18.542 19.000 0.066 0.000 0.810 102 A HN 0.416 nan 8.150 nan 0.000 0.448 103 L N 0.166 121.382 121.223 -0.011 0.000 2.667 103 L HA 0.049 4.391 4.340 0.003 0.000 0.232 103 L C 2.127 178.936 176.870 -0.103 0.000 1.138 103 L CA 0.609 55.416 54.840 -0.055 0.000 0.921 103 L CB 0.139 42.161 42.059 -0.061 0.000 1.180 103 L HN 0.483 nan 8.230 nan 0.000 0.487 104 S N -0.595 115.037 115.700 -0.112 0.000 2.474 104 S HA 0.003 4.475 4.470 0.003 0.000 0.235 104 S C 1.448 175.922 174.600 -0.210 0.000 0.997 104 S CA 0.686 58.777 58.200 -0.182 0.000 0.949 104 S CB -0.053 63.058 63.200 -0.148 0.000 0.766 104 S HN 0.430 nan 8.310 nan 0.000 0.517 105 I N 0.661 121.136 120.570 -0.159 0.000 4.049 105 I HA 0.130 4.302 4.170 0.003 0.000 0.237 105 I C 1.596 177.615 176.117 -0.163 0.000 1.076 105 I CA 0.209 61.409 61.300 -0.167 0.000 1.610 105 I CB -0.156 37.759 38.000 -0.141 0.000 1.544 105 I HN 0.054 nan 8.210 nan 0.000 0.458 106 D N 1.454 121.768 120.400 -0.144 0.000 2.219 106 D HA -0.088 4.554 4.640 0.003 0.000 0.205 106 D C 2.026 178.328 176.300 0.002 0.000 0.970 106 D CA 1.387 55.306 54.000 -0.136 0.000 0.851 106 D CB -0.391 40.355 40.800 -0.089 0.000 0.943 106 D HN 0.448 nan 8.370 nan 0.000 0.488 107 G N 1.080 109.856 108.800 -0.039 0.000 2.418 107 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 107 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 107 G C 1.629 176.536 174.900 0.013 0.000 1.158 107 G CA 0.494 45.564 45.100 -0.050 0.000 0.771 107 G HN 0.243 nan 8.290 nan 0.000 0.545 108 K N -0.106 120.254 120.400 -0.065 0.000 2.057 108 K HA -0.071 4.251 4.320 0.003 0.000 0.207 108 K C 2.770 179.479 176.600 0.182 0.000 1.049 108 K CA 1.576 57.837 56.287 -0.044 0.000 0.931 108 K CB -0.330 31.870 32.500 -0.500 0.000 0.714 108 K HN 0.224 nan 8.250 nan 0.000 0.440 109 T N 1.096 115.709 114.554 0.098 0.000 2.746 109 T HA -0.112 4.240 4.350 0.003 0.000 0.267 109 T C 2.027 176.885 174.700 0.263 0.000 1.039 109 T CA 1.187 63.404 62.100 0.195 0.000 1.142 109 T CB -0.181 68.751 68.868 0.108 0.000 0.866 109 T HN -0.049 nan 8.240 nan 0.000 0.444 110 V N 1.406 121.453 119.914 0.222 0.000 2.295 110 V HA -0.105 4.017 4.120 0.003 0.000 0.246 110 V C 2.487 178.599 176.094 0.030 0.000 1.049 110 V CA 1.441 63.797 62.300 0.092 0.000 1.024 110 V CB -0.661 31.228 31.823 0.110 0.000 0.648 110 V HN 0.424 nan 8.190 nan 0.000 0.447 111 L N -1.405 119.899 121.223 0.136 0.000 2.046 111 L HA -0.197 4.145 4.340 0.003 0.000 0.208 111 L C 2.359 179.312 176.870 0.140 0.000 1.077 111 L CA 1.749 56.678 54.840 0.148 0.000 0.747 111 L CB -0.586 41.639 42.059 0.275 0.000 0.896 111 L HN 0.318 nan 8.230 nan 0.000 0.432 112 F N 0.609 120.623 119.950 0.106 0.000 2.186 112 F HA -0.176 4.353 4.527 0.004 0.000 0.299 112 F C 2.426 178.221 175.800 -0.008 0.000 1.090 112 F CA 1.067 59.106 58.000 0.065 0.000 1.307 112 F CB -0.258 38.829 39.000 0.146 0.000 1.019 112 F HN -0.004 nan 8.300 nan 0.000 0.489 113 A N 0.020 122.826 122.820 -0.024 0.000 1.972 113 A HA -0.031 4.291 4.320 0.003 0.000 0.219 113 A C 2.374 179.792 177.584 -0.277 0.000 1.169 113 A CA 1.507 53.405 52.037 -0.231 0.000 0.635 113 A CB -1.400 17.187 19.000 -0.688 0.000 0.810 113 A HN 0.426 nan 8.150 nan 0.000 0.446 114 A N -0.317 122.371 122.820 -0.219 0.000 1.969 114 A HA 0.020 4.342 4.320 0.003 0.000 0.218 114 A C 2.095 179.582 177.584 -0.162 0.000 1.169 114 A CA 1.416 53.359 52.037 -0.157 0.000 0.635 114 A CB -0.436 18.516 19.000 -0.081 0.000 0.810 114 A HN 0.479 nan 8.150 nan 0.000 0.445 115 L N -0.419 120.663 121.223 -0.236 0.000 2.209 115 L HA -0.076 4.266 4.340 0.003 0.000 0.207 115 L C 2.892 179.572 176.870 -0.317 0.000 1.094 115 L CA 1.559 56.232 54.840 -0.279 0.000 0.790 115 L CB -0.839 41.007 42.059 -0.355 0.000 0.932 115 L HN 0.608 nan 8.230 nan 0.000 0.447 116 T N -3.307 111.007 114.554 -0.401 0.000 2.904 116 T HA 0.050 4.402 4.350 0.003 0.000 0.267 116 T C 1.552 176.169 174.700 -0.138 0.000 1.059 116 T CA 1.065 62.995 62.100 -0.283 0.000 1.137 116 T CB 0.185 68.914 68.868 -0.232 0.000 0.879 116 T HN 0.475 nan 8.240 nan 0.000 0.467 117 G N -0.157 108.572 108.800 -0.119 0.000 2.211 117 G HA2 -0.241 3.721 3.960 0.003 0.000 0.201 117 G HA3 -0.241 3.721 3.960 0.003 0.000 0.201 117 G C 1.174 176.069 174.900 -0.010 0.000 0.997 117 G CA 0.464 45.525 45.100 -0.065 0.000 0.652 117 G HN 0.491 nan 8.290 nan 0.000 0.500 118 S N -0.145 115.581 115.700 0.044 0.000 2.402 118 S HA -0.013 4.459 4.470 0.003 0.000 0.229 118 S C 2.198 176.952 174.600 0.256 0.000 1.021 118 S CA 1.478 59.826 58.200 0.247 0.000 0.974 118 S CB -0.111 63.336 63.200 0.411 0.000 0.800 118 S HN 0.645 nan 8.310 nan 0.000 0.484 119 L N 2.065 123.243 121.223 -0.074 0.000 2.093 119 L HA -0.020 4.322 4.340 0.003 0.000 0.208 119 L C 1.915 178.805 176.870 0.033 0.000 1.085 119 L CA 1.794 56.553 54.840 -0.134 0.000 0.755 119 L CB -0.594 41.261 42.059 -0.341 0.000 0.904 119 L HN 0.223 nan 8.230 nan 0.000 0.435 120 E N -0.784 119.409 120.200 -0.012 0.000 2.152 120 E HA -0.131 4.221 4.350 0.003 0.000 0.192 120 E C 1.611 178.188 176.600 -0.038 0.000 0.983 120 E CA 0.913 57.304 56.400 -0.014 0.000 0.818 120 E CB -0.074 29.606 29.700 -0.032 0.000 0.758 120 E HN 0.510 nan 8.360 nan 0.000 0.467 121 N N 0.059 118.706 118.700 -0.087 0.000 2.416 121 N HA -0.045 4.697 4.740 0.003 0.000 0.177 121 N C 0.019 175.246 175.510 -0.471 0.000 1.036 121 N CA 0.834 53.719 53.050 -0.275 0.000 0.901 121 N CB 0.331 38.603 38.487 -0.358 0.000 0.976 121 N HN 0.204 nan 8.380 nan 0.000 0.444 122 H N -0.354 118.798 119.070 0.137 0.000 2.379 122 H HA 0.203 4.761 4.556 0.003 0.000 0.229 122 H C -1.619 173.818 175.328 0.181 0.000 1.423 122 H CA -1.302 54.828 56.048 0.137 0.000 1.375 122 H CB 1.381 31.229 29.762 0.144 0.000 1.592 122 H HN 0.109 nan 8.280 nan 0.000 0.507 123 P HA -0.134 nan 4.420 nan 0.000 0.218 123 P C 0.384 177.768 177.300 0.140 0.000 1.146 123 P CA 1.158 64.347 63.100 0.149 0.000 0.813 123 P CB 0.536 32.283 31.700 0.079 0.000 0.778 124 D N -0.975 119.486 120.400 0.102 0.000 2.424 124 D HA 0.146 4.788 4.640 0.003 0.000 0.220 124 D C 1.617 177.889 176.300 -0.047 0.000 1.150 124 D CA 0.159 54.179 54.000 0.033 0.000 0.831 124 D CB -0.158 40.651 40.800 0.014 0.000 0.981 124 D HN 0.223 nan 8.370 nan 0.000 0.500 125 G N -0.483 108.278 108.800 -0.065 0.000 3.233 125 G HA2 0.079 4.041 3.960 0.003 0.000 0.234 125 G HA3 0.079 4.041 3.960 0.003 0.000 0.234 125 G C 0.388 174.769 174.900 -0.866 0.000 1.137 125 G CA -0.214 44.643 45.100 -0.405 0.000 0.763 125 G HN 0.088 nan 8.290 nan 0.000 0.549 126 F N 0.364 120.118 119.950 -0.327 0.000 2.791 126 F HA 0.328 4.856 4.527 0.003 0.000 0.316 126 F C 0.423 175.761 175.800 -0.771 0.000 1.134 126 F CA -0.880 56.715 58.000 -0.675 0.000 1.222 126 F CB 0.612 39.466 39.000 -0.244 0.000 1.034 126 F HN -0.078 nan 8.300 nan 0.000 0.516 127 N N 1.744 120.187 118.700 -0.429 0.000 3.124 127 N HA 0.112 4.854 4.740 0.003 0.000 0.284 127 N C -0.138 175.242 175.510 -0.218 0.000 1.209 127 N CA 0.114 53.035 53.050 -0.215 0.000 1.149 127 N CB -0.159 38.275 38.487 -0.088 0.000 1.434 127 N HN 0.033 nan 8.380 nan 0.000 0.529 128 F N 0.000 119.994 119.950 0.074 0.000 2.286 128 F HA 0.000 4.529 4.527 0.004 0.000 0.279 128 F CA 0.000 58.027 58.000 0.045 0.000 1.383 128 F CB 0.000 39.032 39.000 0.054 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574