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 3m3g_1_A DATA FIRST_RESID 19 DATA SEQUENCE DTVSYDTGYD NGSRSLNDVS cSDGPNGLET RYHWSTQGQI PRFPYIGGAA DATA SEQUENCE AVAGWNSASc GTcWKLQYSG HTIYVLAVDH AASGFNIALD AMNALTGGQA DATA SEQUENCE VQLGRVSATA TQVPVKNcGL 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.351 176.300 0.085 0.000 2.045 19 D CA 0.000 54.061 54.000 0.101 0.000 0.868 19 D CB 0.000 40.920 40.800 0.200 0.000 0.688 20 T N 0.786 115.378 114.554 0.063 0.000 2.832 20 T HA 0.524 4.874 4.350 -0.001 0.000 0.296 20 T C -0.095 174.644 174.700 0.065 0.000 0.968 20 T CA -0.289 61.831 62.100 0.034 0.000 1.107 20 T CB 0.726 69.596 68.868 0.003 0.000 0.916 20 T HN 0.114 nan 8.240 nan 0.000 0.517 21 V N 2.972 122.896 119.914 0.017 0.000 2.531 21 V HA 0.652 4.772 4.120 -0.001 0.000 0.301 21 V C 0.072 176.161 176.094 -0.009 0.000 1.034 21 V CA -0.603 61.711 62.300 0.023 0.000 0.865 21 V CB 1.896 33.691 31.823 -0.047 0.000 0.995 21 V HN 0.915 nan 8.190 nan 0.000 0.424 22 S N 3.236 118.946 115.700 0.017 0.000 2.810 22 S HA 0.860 5.329 4.470 -0.001 0.000 0.315 22 S C -1.344 173.303 174.600 0.078 0.000 1.138 22 S CA -0.483 57.720 58.200 0.004 0.000 0.889 22 S CB 1.780 64.931 63.200 -0.082 0.000 1.236 22 S HN 0.747 nan 8.310 nan 0.000 0.548 23 Y N 0.343 120.646 120.300 0.005 0.000 2.562 23 Y HA 0.835 5.385 4.550 0.000 0.000 0.343 23 Y C -1.004 174.928 175.900 0.054 0.000 1.025 23 Y CA -1.060 57.059 58.100 0.031 0.000 1.082 23 Y CB 1.299 39.755 38.460 -0.007 0.000 1.264 23 Y HN 0.492 nan 8.280 nan 0.000 0.478 24 D N 1.197 121.746 120.400 0.249 0.000 2.763 24 D HA 0.122 4.761 4.640 -0.001 0.000 0.235 24 D C 0.329 176.708 176.300 0.132 0.000 1.334 24 D CA -0.172 53.882 54.000 0.089 0.000 0.950 24 D CB 1.844 42.648 40.800 0.007 0.000 1.433 24 D HN 0.809 nan 8.370 nan 0.000 0.580 25 T N 0.260 114.891 114.554 0.128 0.000 3.051 25 T HA 0.031 4.380 4.350 -0.001 0.000 0.269 25 T C 1.902 176.604 174.700 0.003 0.000 1.127 25 T CA 0.894 63.049 62.100 0.091 0.000 1.107 25 T CB -0.144 68.778 68.868 0.090 0.000 0.898 25 T HN 0.371 nan 8.240 nan 0.000 0.517 26 G N 0.491 109.219 108.800 -0.120 0.000 2.450 26 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.220 26 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.220 26 G C 1.013 175.820 174.900 -0.155 0.000 1.130 26 G CA 0.482 45.460 45.100 -0.203 0.000 0.760 26 G HN 0.614 nan 8.290 nan 0.000 0.557 27 Y N 0.769 121.120 120.300 0.085 0.000 2.583 27 Y HA 0.130 4.679 4.550 -0.002 0.000 0.293 27 Y C 1.782 177.756 175.900 0.123 0.000 1.157 27 Y CA 0.453 58.617 58.100 0.106 0.000 1.315 27 Y CB -0.049 38.449 38.460 0.064 0.000 1.021 27 Y HN 0.245 nan 8.280 nan 0.000 0.536 28 D N -1.036 119.472 120.400 0.180 0.000 2.340 28 D HA -0.054 4.586 4.640 -0.001 0.000 0.220 28 D C 0.327 176.816 176.300 0.314 0.000 1.039 28 D CA 0.183 54.254 54.000 0.118 0.000 0.866 28 D CB -0.049 40.763 40.800 0.020 0.000 0.913 28 D HN 0.013 nan 8.370 nan 0.000 0.523 29 N N 0.383 119.249 118.700 0.277 0.000 2.469 29 N HA 0.121 4.860 4.740 -0.001 0.000 0.239 29 N C 1.269 176.846 175.510 0.112 0.000 1.053 29 N CA -0.200 52.959 53.050 0.182 0.000 0.937 29 N CB 1.088 39.620 38.487 0.076 0.000 1.163 29 N HN 0.030 nan 8.380 nan 0.000 0.509 30 G N 1.620 110.422 108.800 0.005 0.000 2.462 30 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 30 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 30 G C 1.188 175.916 174.900 -0.287 0.000 1.121 30 G CA 1.119 45.910 45.100 -0.514 0.000 0.758 30 G HN 0.641 nan 8.290 nan 0.000 0.559 31 S N -0.688 114.941 115.700 -0.118 0.000 2.593 31 S HA 0.183 4.653 4.470 -0.001 0.000 0.217 31 S C 1.126 175.701 174.600 -0.042 0.000 0.966 31 S CA -0.444 57.712 58.200 -0.074 0.000 0.914 31 S CB 0.062 63.240 63.200 -0.038 0.000 0.776 31 S HN 0.366 nan 8.310 nan 0.000 0.523 32 R N 2.397 122.878 120.500 -0.032 0.000 2.449 32 R HA 0.184 4.523 4.340 -0.001 0.000 0.296 32 R C -0.031 176.278 176.300 0.016 0.000 1.047 32 R CA 0.069 56.171 56.100 0.004 0.000 1.018 32 R CB 0.280 30.597 30.300 0.028 0.000 0.962 32 R HN 0.288 nan 8.270 nan 0.000 0.428 33 S N 3.756 119.474 115.700 0.029 0.000 2.549 33 S HA 0.018 4.487 4.470 -0.001 0.000 0.286 33 S C 1.609 176.259 174.600 0.084 0.000 1.314 33 S CA -0.479 57.751 58.200 0.050 0.000 1.062 33 S CB 0.505 63.733 63.200 0.045 0.000 0.865 33 S HN 0.690 nan 8.310 nan 0.000 0.498 34 L N 4.161 125.451 121.223 0.112 0.000 2.456 34 L HA -0.069 4.270 4.340 -0.001 0.000 0.224 34 L C 1.754 178.717 176.870 0.154 0.000 1.148 34 L CA 0.375 55.309 54.840 0.156 0.000 0.825 34 L CB -0.586 41.594 42.059 0.201 0.000 0.937 34 L HN 0.619 nan 8.230 nan 0.000 0.450 35 N N 0.167 118.940 118.700 0.122 0.000 2.364 35 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 35 N C 0.978 176.552 175.510 0.107 0.000 1.022 35 N CA 1.045 54.164 53.050 0.114 0.000 0.883 35 N CB -0.145 38.387 38.487 0.075 0.000 0.965 35 N HN 0.318 nan 8.380 nan 0.000 0.438 36 D N -0.188 120.272 120.400 0.099 0.000 2.339 36 D HA 0.037 4.676 4.640 -0.001 0.000 0.217 36 D C 0.570 176.939 176.300 0.115 0.000 1.050 36 D CA 0.098 54.148 54.000 0.084 0.000 0.856 36 D CB 0.436 41.269 40.800 0.054 0.000 0.922 36 D HN 0.110 nan 8.370 nan 0.000 0.518 37 V N -3.390 116.621 119.914 0.161 0.000 3.113 37 V HA 0.451 4.570 4.120 -0.001 0.000 0.316 37 V C 1.380 177.606 176.094 0.219 0.000 1.125 37 V CA -0.748 61.674 62.300 0.204 0.000 1.026 37 V CB 1.676 33.651 31.823 0.254 0.000 1.080 37 V HN -0.249 nan 8.190 nan 0.000 0.444 38 S N -0.150 115.686 115.700 0.227 0.000 2.382 38 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 38 S C 1.065 175.796 174.600 0.218 0.000 1.027 38 S CA 1.792 60.134 58.200 0.237 0.000 0.991 38 S CB -0.407 62.913 63.200 0.200 0.000 0.823 38 S HN 0.875 nan 8.310 nan 0.000 0.469 39 c N 3.230 121.938 118.600 0.180 0.000 3.089 39 c HA 0.376 4.945 4.570 -0.001 0.000 0.548 39 c C 1.920 176.106 174.090 0.159 0.000 1.205 39 c CA -0.810 55.596 56.329 0.129 0.000 1.398 39 c CB -2.302 40.300 42.510 0.153 0.000 1.764 39 c HN 0.650 nan 8.230 nan 0.000 0.638 40 S N 1.590 117.405 115.700 0.193 0.000 2.407 40 S HA 0.136 4.606 4.470 -0.001 0.000 0.160 40 S C 0.575 175.287 174.600 0.187 0.000 1.066 40 S CA 0.584 58.921 58.200 0.227 0.000 1.501 40 S CB -0.262 63.117 63.200 0.298 0.000 0.675 40 S HN 0.640 nan 8.310 nan 0.000 0.421 41 D N 0.510 121.085 120.400 0.292 0.000 2.511 41 D HA 0.547 5.187 4.640 -0.001 0.000 0.283 41 D C 0.807 177.165 176.300 0.097 0.000 1.198 41 D CA 0.166 54.301 54.000 0.226 0.000 1.097 41 D CB -0.667 40.291 40.800 0.262 0.000 1.160 41 D HN 1.147 nan 8.370 nan 0.000 0.589 42 G N -1.345 107.536 108.800 0.134 0.000 2.758 42 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.686 42 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.686 42 G C -2.183 172.607 174.900 -0.183 0.000 1.389 42 G CA -0.309 44.694 45.100 -0.161 0.000 0.845 42 G HN 0.431 nan 8.290 nan 0.000 0.572 43 P HA -0.062 nan 4.420 nan 0.000 0.218 43 P C 1.454 178.660 177.300 -0.157 0.000 1.148 43 P CA 1.490 64.511 63.100 -0.131 0.000 0.822 43 P CB 0.063 31.697 31.700 -0.109 0.000 0.784 44 N N -1.142 117.429 118.700 -0.215 0.000 2.353 44 N HA 0.056 4.796 4.740 -0.001 0.000 0.185 44 N C 1.122 176.546 175.510 -0.142 0.000 1.098 44 N CA 0.325 53.273 53.050 -0.170 0.000 0.872 44 N CB -0.214 38.171 38.487 -0.169 0.000 0.970 44 N HN 0.080 nan 8.380 nan 0.000 0.467 45 G N 0.184 108.881 108.800 -0.172 0.000 2.527 45 G HA2 0.266 4.226 3.960 -0.001 0.000 0.248 45 G HA3 0.266 4.226 3.960 -0.001 0.000 0.248 45 G C 1.094 175.996 174.900 0.004 0.000 1.231 45 G CA -0.461 44.593 45.100 -0.077 0.000 0.838 45 G HN 0.123 nan 8.290 nan 0.000 0.570 46 L N 0.318 121.604 121.223 0.106 0.000 2.240 46 L HA 0.005 4.344 4.340 -0.001 0.000 0.211 46 L C 2.698 179.623 176.870 0.092 0.000 1.106 46 L CA 0.812 55.750 54.840 0.164 0.000 0.793 46 L CB -0.291 41.994 42.059 0.376 0.000 0.927 46 L HN 0.651 nan 8.230 nan 0.000 0.446 47 E N 0.033 120.312 120.200 0.130 0.000 2.051 47 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 47 E C 2.096 178.750 176.600 0.090 0.000 0.991 47 E CA 1.883 58.353 56.400 0.116 0.000 0.799 47 E CB -0.179 29.589 29.700 0.113 0.000 0.748 47 E HN 0.436 nan 8.360 nan 0.000 0.449 48 T N 0.838 115.420 114.554 0.046 0.000 2.777 48 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 48 T C 1.871 176.546 174.700 -0.042 0.000 1.040 48 T CA 1.163 63.284 62.100 0.035 0.000 1.141 48 T CB -0.102 68.754 68.868 -0.018 0.000 0.868 48 T HN 0.082 nan 8.240 nan 0.000 0.444 49 R N -0.643 119.737 120.500 -0.200 0.000 2.127 49 R HA 0.109 4.448 4.340 -0.001 0.000 0.217 49 R C 1.259 177.099 176.300 -0.766 0.000 1.074 49 R CA 0.928 56.731 56.100 -0.495 0.000 0.991 49 R CB 0.046 29.979 30.300 -0.613 0.000 0.895 49 R HN 0.425 nan 8.270 nan 0.000 0.450 50 Y N -1.573 118.435 120.300 -0.487 0.000 2.471 50 Y HA 0.239 4.788 4.550 -0.001 0.000 0.249 50 Y C -0.257 175.300 175.900 -0.573 0.000 1.116 50 Y CA -0.478 57.129 58.100 -0.821 0.000 1.240 50 Y CB 0.219 37.527 38.460 -1.920 0.000 1.251 50 Y HN 0.086 nan 8.280 nan 0.000 0.527 51 H N -1.714 117.205 119.070 -0.252 0.000 2.713 51 H HA -0.202 4.354 4.556 -0.001 0.000 0.311 51 H C -0.942 174.434 175.328 0.079 0.000 1.175 51 H CA 0.036 56.044 56.048 -0.066 0.000 1.143 51 H CB -1.035 28.712 29.762 -0.025 0.000 1.434 51 H HN 0.239 nan 8.280 nan 0.000 0.418 52 W N 0.681 122.111 121.300 0.216 0.000 2.376 52 W HA 0.297 4.956 4.660 -0.002 0.000 0.322 52 W C 1.220 177.793 176.519 0.091 0.000 1.160 52 W CA -0.219 57.203 57.345 0.127 0.000 1.218 52 W CB 0.860 30.386 29.460 0.109 0.000 1.205 52 W HN 0.149 nan 8.180 nan 0.000 0.559 53 S N -0.679 115.187 115.700 0.276 0.000 2.559 53 S HA 0.139 4.609 4.470 -0.001 0.000 0.226 53 S C 0.469 175.141 174.600 0.119 0.000 1.030 53 S CA 0.189 58.487 58.200 0.163 0.000 0.956 53 S CB 0.162 63.421 63.200 0.099 0.000 0.900 53 S HN 0.429 nan 8.310 nan 0.000 0.510 54 T N -1.470 113.140 114.554 0.094 0.000 2.883 54 T HA 0.475 4.825 4.350 -0.001 0.000 0.296 54 T C 0.380 175.045 174.700 -0.059 0.000 1.117 54 T CA -0.726 61.378 62.100 0.007 0.000 1.006 54 T CB 1.618 70.449 68.868 -0.062 0.000 1.191 54 T HN -0.048 nan 8.240 nan 0.000 0.508 55 Q N 0.444 120.180 119.800 -0.107 0.000 2.124 55 Q HA 0.018 4.358 4.340 -0.001 0.000 0.202 55 Q C 2.335 177.993 176.000 -0.569 0.000 0.977 55 Q CA 1.665 57.364 55.803 -0.173 0.000 0.850 55 Q CB -0.617 28.112 28.738 -0.014 0.000 0.901 55 Q HN 0.961 nan 8.270 nan 0.000 0.429 56 G N 0.493 108.817 108.800 -0.794 0.000 2.559 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 56 G C 1.069 175.672 174.900 -0.495 0.000 1.126 56 G CA 0.245 44.746 45.100 -0.998 0.000 0.778 56 G HN 0.313 nan 8.290 nan 0.000 0.543 57 Q N -0.533 119.040 119.800 -0.378 0.000 2.425 57 Q HA 0.244 4.584 4.340 -0.001 0.000 0.204 57 Q C 0.497 176.094 176.000 -0.672 0.000 0.933 57 Q CA -0.212 55.388 55.803 -0.338 0.000 0.939 57 Q CB 0.355 29.001 28.738 -0.153 0.000 1.044 57 Q HN 0.443 nan 8.270 nan 0.000 0.513 58 I N 2.240 122.360 120.570 -0.750 0.000 2.533 58 I HA -0.017 4.153 4.170 -0.001 0.000 0.284 58 I C -1.592 174.223 176.117 -0.504 0.000 1.109 58 I CA -1.667 58.999 61.300 -1.056 0.000 1.412 58 I CB 0.757 38.348 38.000 -0.681 0.000 1.396 58 I HN -0.091 nan 8.210 nan 0.000 0.543 59 P HA -0.235 nan 4.420 nan 0.000 0.217 59 P C 0.957 178.228 177.300 -0.048 0.000 1.162 59 P CA 1.473 64.477 63.100 -0.160 0.000 0.901 59 P CB 0.037 31.684 31.700 -0.088 0.000 0.793 60 R N -0.464 120.024 120.500 -0.021 0.000 2.515 60 R HA 0.133 4.473 4.340 -0.001 0.000 0.294 60 R C -0.077 176.321 176.300 0.163 0.000 1.021 60 R CA -1.197 54.944 56.100 0.068 0.000 1.081 60 R CB -2.176 28.146 30.300 0.037 0.000 1.263 60 R HN 0.127 nan 8.270 nan 0.000 0.557 61 F N 4.035 123.966 119.950 -0.032 0.000 2.635 61 F HA 0.111 4.637 4.527 -0.001 0.000 0.379 61 F C -1.463 174.354 175.800 0.027 0.000 1.094 61 F CA -1.401 56.583 58.000 -0.026 0.000 1.300 61 F CB 0.777 39.725 39.000 -0.087 0.000 1.035 61 F HN 0.092 nan 8.300 nan 0.000 0.581 62 P HA 0.064 nan 4.420 nan 0.000 0.254 62 P C -1.031 175.936 177.300 -0.555 0.000 1.620 62 P CA 0.202 62.604 63.100 -1.163 0.000 1.050 62 P CB -0.496 30.437 31.700 -1.279 0.000 1.539 63 Y N 2.393 122.581 120.300 -0.186 0.000 2.724 63 Y HA 0.225 4.774 4.550 -0.001 0.000 0.354 63 Y C 1.296 177.176 175.900 -0.033 0.000 1.270 63 Y CA -0.174 57.876 58.100 -0.083 0.000 1.902 63 Y CB -0.641 37.796 38.460 -0.037 0.000 1.981 63 Y HN 0.116 nan 8.280 nan 0.000 0.428 64 I N -2.206 118.358 120.570 -0.011 0.000 3.074 64 I HA 1.085 5.255 4.170 -0.001 0.000 0.310 64 I C 0.092 176.082 176.117 -0.212 0.000 1.153 64 I CA -1.033 60.258 61.300 -0.015 0.000 0.993 64 I CB 2.495 40.529 38.000 0.056 0.000 1.237 64 I HN 0.232 nan 8.210 nan 0.000 0.443 65 G N 0.771 109.364 108.800 -0.345 0.000 2.340 65 G HA2 0.543 4.502 3.960 -0.001 0.000 0.299 65 G HA3 0.543 4.502 3.960 -0.001 0.000 0.299 65 G C -1.376 173.203 174.900 -0.536 0.000 1.291 65 G CA -0.273 44.330 45.100 -0.829 0.000 0.841 65 G HN 1.031 nan 8.290 nan 0.000 0.500 66 G N -1.115 107.411 108.800 -0.456 0.000 2.412 66 G HA2 0.836 4.796 3.960 -0.001 0.000 0.318 66 G HA3 0.836 4.796 3.960 -0.001 0.000 0.318 66 G C -0.267 174.500 174.900 -0.222 0.000 1.146 66 G CA 0.530 45.535 45.100 -0.157 0.000 0.882 66 G HN 1.724 nan 8.290 nan 0.000 0.501 67 A N 0.154 122.783 122.820 -0.319 0.000 2.515 67 A HA 0.746 5.065 4.320 -0.001 0.000 0.298 67 A C 0.936 178.213 177.584 -0.512 0.000 1.059 67 A CA 0.204 51.819 52.037 -0.703 0.000 0.698 67 A CB 1.445 19.878 19.000 -0.944 0.000 1.289 67 A HN 1.722 nan 8.150 nan 0.000 0.404 68 A N 1.061 123.524 122.820 -0.595 0.000 2.024 68 A HA 0.174 4.493 4.320 -0.001 0.000 0.220 68 A C 2.190 179.652 177.584 -0.203 0.000 1.164 68 A CA 2.479 54.310 52.037 -0.343 0.000 0.643 68 A CB -0.797 18.015 19.000 -0.313 0.000 0.806 68 A HN 2.005 nan 8.150 nan 0.000 0.451 69 A N -0.581 122.072 122.820 -0.278 0.000 2.024 69 A HA 0.091 4.411 4.320 -0.001 0.000 0.220 69 A C 1.078 178.675 177.584 0.020 0.000 1.164 69 A CA 1.243 53.236 52.037 -0.074 0.000 0.643 69 A CB -0.635 18.380 19.000 0.026 0.000 0.806 69 A HN 0.384 nan 8.150 nan 0.000 0.451 70 V N 0.613 120.532 119.914 0.007 0.000 2.356 70 V HA 0.320 4.439 4.120 -0.001 0.000 0.258 70 V C 1.452 177.649 176.094 0.171 0.000 1.065 70 V CA 0.227 62.579 62.300 0.087 0.000 0.935 70 V CB 0.267 32.148 31.823 0.096 0.000 1.061 70 V HN 0.487 nan 8.190 nan 0.000 0.484 71 A N 4.018 126.905 122.820 0.111 0.000 2.066 71 A HA 0.504 4.824 4.320 -0.001 0.000 0.218 71 A C 1.271 178.793 177.584 -0.104 0.000 1.157 71 A CA 1.254 53.338 52.037 0.078 0.000 0.670 71 A CB -0.138 18.881 19.000 0.032 0.000 0.804 71 A HN 1.261 nan 8.150 nan 0.000 0.453 72 G N -2.903 105.882 108.800 -0.025 0.000 2.368 72 G HA2 0.226 4.185 3.960 -0.001 0.000 0.269 72 G HA3 0.226 4.185 3.960 -0.001 0.000 0.269 72 G C -1.223 173.739 174.900 0.103 0.000 1.291 72 G CA -0.412 44.668 45.100 -0.033 0.000 0.903 72 G HN 0.605 nan 8.290 nan 0.000 0.483 73 W N 1.504 122.790 121.300 -0.022 0.000 2.314 73 W HA 0.363 5.021 4.660 -0.003 0.000 0.339 73 W C 1.135 177.663 176.519 0.016 0.000 1.293 73 W CA 1.915 59.266 57.345 0.010 0.000 1.288 73 W CB 0.283 29.745 29.460 0.003 0.000 1.186 73 W HN 1.101 nan 8.180 nan 0.000 0.566 74 N N 2.010 120.224 118.700 -0.809 0.000 2.741 74 N HA -0.269 4.471 4.740 -0.001 0.000 0.251 74 N C -0.233 175.101 175.510 -0.293 0.000 1.112 74 N CA 1.220 53.818 53.050 -0.753 0.000 0.750 74 N CB -1.467 36.407 38.487 -1.021 0.000 1.119 74 N HN 0.396 nan 8.380 nan 0.000 0.561 75 S N -0.868 114.743 115.700 -0.150 0.000 2.549 75 S HA 0.448 4.917 4.470 -0.001 0.000 0.286 75 S C 1.631 176.208 174.600 -0.039 0.000 1.314 75 S CA 0.281 58.451 58.200 -0.049 0.000 1.062 75 S CB 0.767 63.976 63.200 0.016 0.000 0.865 75 S HN 0.446 nan 8.310 nan 0.000 0.498 76 A N 4.272 127.082 122.820 -0.016 0.000 2.172 76 A HA 0.044 4.364 4.320 -0.001 0.000 0.216 76 A C 2.093 179.704 177.584 0.045 0.000 1.154 76 A CA 1.401 53.438 52.037 -0.001 0.000 0.701 76 A CB -0.510 18.491 19.000 0.001 0.000 0.789 76 A HN 0.787 nan 8.150 nan 0.000 0.465 77 S N -1.009 114.739 115.700 0.080 0.000 2.593 77 S HA 0.038 4.507 4.470 -0.001 0.000 0.217 77 S C 0.585 175.289 174.600 0.174 0.000 0.966 77 S CA -0.313 57.979 58.200 0.153 0.000 0.914 77 S CB -0.638 62.682 63.200 0.200 0.000 0.776 77 S HN 0.596 nan 8.310 nan 0.000 0.523 78 c N 2.394 121.063 118.600 0.115 0.000 2.596 78 c HA 0.394 4.963 4.570 -0.001 0.000 0.414 78 c C 1.847 176.042 174.090 0.175 0.000 1.396 78 c CA 0.552 56.962 56.329 0.134 0.000 1.698 78 c CB -0.935 41.620 42.510 0.075 0.000 2.572 78 c HN 0.781 nan 8.230 nan 0.000 0.604 79 G N 3.528 112.466 108.800 0.230 0.000 2.143 79 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.248 79 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.248 79 G C 0.051 175.083 174.900 0.219 0.000 0.991 79 G CA 0.493 45.749 45.100 0.259 0.000 0.689 79 G HN 1.056 nan 8.290 nan 0.000 0.522 80 T N -2.229 112.467 114.554 0.236 0.000 2.904 80 T HA 0.510 4.860 4.350 -0.001 0.000 0.290 80 T C 0.561 175.346 174.700 0.141 0.000 1.018 80 T CA -0.111 62.075 62.100 0.143 0.000 1.075 80 T CB 2.262 71.227 68.868 0.161 0.000 0.986 80 T HN 1.010 nan 8.240 nan 0.000 0.523 81 c N 3.567 122.106 118.600 -0.102 0.000 2.355 81 c HA 0.776 5.346 4.570 -0.001 0.000 0.332 81 c C -1.376 172.557 174.090 -0.262 0.000 1.255 81 c CA -0.915 55.405 56.329 -0.016 0.000 1.792 81 c CB -0.683 41.831 42.510 0.007 0.000 2.300 81 c HN 0.906 nan 8.230 nan 0.000 0.515 82 W N 4.423 125.816 121.300 0.155 0.000 2.683 82 W HA 0.469 5.129 4.660 -0.001 0.000 0.329 82 W C -0.184 176.330 176.519 -0.009 0.000 1.037 82 W CA -0.577 56.827 57.345 0.098 0.000 1.232 82 W CB 1.087 30.623 29.460 0.127 0.000 1.390 82 W HN 0.559 nan 8.180 nan 0.000 0.465 83 K N 4.238 124.713 120.400 0.125 0.000 2.276 83 K HA 0.514 4.834 4.320 -0.001 0.000 0.285 83 K C -0.967 175.536 176.600 -0.161 0.000 1.062 83 K CA -0.246 55.934 56.287 -0.178 0.000 0.918 83 K CB 0.416 32.827 32.500 -0.148 0.000 1.055 83 K HN 0.592 nan 8.250 nan 0.000 0.477 84 L N 4.687 125.758 121.223 -0.254 0.000 2.313 84 L HA 0.367 4.706 4.340 -0.001 0.000 0.283 84 L C -0.491 176.297 176.870 -0.136 0.000 1.013 84 L CA -0.794 53.919 54.840 -0.213 0.000 0.816 84 L CB 1.873 43.768 42.059 -0.274 0.000 1.236 84 L HN 0.611 nan 8.230 nan 0.000 0.419 85 Q N 3.111 122.874 119.800 -0.061 0.000 2.340 85 Q HA 0.550 4.890 4.340 -0.001 0.000 0.268 85 Q C -1.700 174.357 176.000 0.095 0.000 1.031 85 Q CA -0.703 55.096 55.803 -0.006 0.000 0.804 85 Q CB 3.037 31.757 28.738 -0.029 0.000 1.286 85 Q HN 0.463 nan 8.270 nan 0.000 0.448 86 Y N 0.213 120.486 120.300 -0.045 0.000 2.399 86 Y HA 0.166 4.716 4.550 -0.000 0.000 0.327 86 Y C -0.638 175.201 175.900 -0.102 0.000 1.111 86 Y CA -0.666 57.408 58.100 -0.043 0.000 1.047 86 Y CB 1.587 40.043 38.460 -0.006 0.000 1.259 86 Y HN 0.745 nan 8.280 nan 0.000 0.434 87 S N 4.189 119.424 115.700 -0.775 0.000 3.559 87 S HA -0.128 4.342 4.470 -0.001 0.000 0.369 87 S C 1.122 175.309 174.600 -0.690 0.000 0.987 87 S CA 1.867 59.597 58.200 -0.784 0.000 1.187 87 S CB -1.685 60.865 63.200 -1.083 0.000 0.914 87 S HN 2.251 nan 8.310 nan 0.000 0.480 88 G N -0.560 107.964 108.800 -0.461 0.000 2.176 88 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.253 88 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.253 88 G C -0.275 174.459 174.900 -0.277 0.000 0.979 88 G CA 0.433 45.306 45.100 -0.378 0.000 0.641 88 G HN 0.853 nan 8.290 nan 0.000 0.530 89 H N -0.124 118.920 119.070 -0.042 0.000 2.573 89 H HA 0.714 5.269 4.556 -0.001 0.000 0.351 89 H C -0.421 174.889 175.328 -0.030 0.000 1.163 89 H CA -0.265 55.775 56.048 -0.013 0.000 1.205 89 H CB 1.968 31.748 29.762 0.030 0.000 1.605 89 H HN 0.124 nan 8.280 nan 0.000 0.525 90 T N 3.138 117.739 114.554 0.078 0.000 2.921 90 T HA 0.438 4.788 4.350 -0.001 0.000 0.297 90 T C -0.490 174.134 174.700 -0.128 0.000 1.013 90 T CA -0.742 61.311 62.100 -0.078 0.000 0.990 90 T CB 0.711 69.503 68.868 -0.127 0.000 1.023 90 T HN 0.551 nan 8.240 nan 0.000 0.447 91 I N -0.619 119.822 120.570 -0.214 0.000 3.042 91 I HA 0.776 4.946 4.170 -0.001 0.000 0.310 91 I C -1.787 174.101 176.117 -0.382 0.000 1.117 91 I CA -1.533 59.659 61.300 -0.180 0.000 1.003 91 I CB 2.097 40.127 38.000 0.051 0.000 1.228 91 I HN 0.483 nan 8.210 nan 0.000 0.443 92 Y N 3.292 123.567 120.300 -0.041 0.000 2.341 92 Y HA 0.658 5.208 4.550 -0.001 0.000 0.338 92 Y C -0.050 175.889 175.900 0.065 0.000 0.965 92 Y CA -0.870 57.230 58.100 -0.002 0.000 1.108 92 Y CB 2.112 40.546 38.460 -0.044 0.000 1.180 92 Y HN 0.529 nan 8.280 nan 0.000 0.458 93 V N 1.873 121.931 119.914 0.240 0.000 2.769 93 V HA 0.666 4.785 4.120 -0.001 0.000 0.312 93 V C -1.181 175.084 176.094 0.284 0.000 1.061 93 V CA -1.200 61.243 62.300 0.238 0.000 0.931 93 V CB 2.002 33.918 31.823 0.155 0.000 1.010 93 V HN 0.608 nan 8.190 nan 0.000 0.433 94 L N 3.959 125.319 121.223 0.229 0.000 2.276 94 L HA 0.817 5.157 4.340 -0.001 0.000 0.286 94 L C 0.692 177.708 176.870 0.243 0.000 1.061 94 L CA 0.011 54.998 54.840 0.245 0.000 0.807 94 L CB 1.026 43.190 42.059 0.175 0.000 1.177 94 L HN 1.084 nan 8.230 nan 0.000 0.429 95 A N 4.712 127.735 122.820 0.339 0.000 2.396 95 A HA 0.463 4.782 4.320 -0.001 0.000 0.279 95 A C 0.623 178.322 177.584 0.192 0.000 1.165 95 A CA 0.178 52.362 52.037 0.244 0.000 0.824 95 A CB 0.127 19.324 19.000 0.328 0.000 1.100 95 A HN 1.121 nan 8.150 nan 0.000 0.516 96 V N -0.879 119.110 119.914 0.124 0.000 3.432 96 V HA 0.380 4.500 4.120 -0.001 0.000 0.298 96 V C -0.083 176.114 176.094 0.172 0.000 1.464 96 V CA 0.514 62.914 62.300 0.167 0.000 1.046 96 V CB -0.120 31.813 31.823 0.183 0.000 0.887 96 V HN 0.666 nan 8.190 nan 0.000 0.441 97 D N -0.685 119.795 120.400 0.133 0.000 2.599 97 D HA 0.318 4.958 4.640 -0.001 0.000 0.252 97 D C -0.965 175.425 176.300 0.151 0.000 1.232 97 D CA -0.435 53.678 54.000 0.187 0.000 0.819 97 D CB 2.075 43.053 40.800 0.297 0.000 1.401 97 D HN 0.342 nan 8.370 nan 0.000 0.429 98 H N 0.428 119.543 119.070 0.076 0.000 2.790 98 H HA 0.594 5.151 4.556 0.002 0.000 0.358 98 H C -1.081 174.251 175.328 0.007 0.000 1.103 98 H CA 0.362 56.426 56.048 0.027 0.000 1.426 98 H CB 0.659 30.450 29.762 0.049 0.000 1.424 98 H HN 0.354 nan 8.280 nan 0.000 0.599 99 A N 3.222 125.701 122.820 -0.568 0.000 2.515 99 A HA 0.621 4.941 4.320 -0.001 0.000 0.298 99 A C 0.688 177.849 177.584 -0.704 0.000 1.059 99 A CA -0.244 51.457 52.037 -0.560 0.000 0.698 99 A CB 1.028 19.828 19.000 -0.334 0.000 1.289 99 A HN 0.953 nan 8.150 nan 0.000 0.404 100 A N 0.934 123.467 122.820 -0.478 0.000 1.930 100 A HA 0.372 4.692 4.320 -0.001 0.000 0.217 100 A C 1.145 178.617 177.584 -0.188 0.000 1.175 100 A CA 1.961 53.838 52.037 -0.267 0.000 0.627 100 A CB -0.471 18.450 19.000 -0.131 0.000 0.815 100 A HN 2.225 nan 8.150 nan 0.000 0.443 101 S N -4.382 111.197 115.700 -0.203 0.000 2.547 101 S HA 0.579 5.049 4.470 -0.001 0.000 0.270 101 S C 0.374 174.842 174.600 -0.221 0.000 1.150 101 S CA 0.229 58.321 58.200 -0.182 0.000 0.850 101 S CB 0.903 64.038 63.200 -0.108 0.000 1.118 101 S HN 2.128 nan 8.310 nan 0.000 0.461 102 G N 1.288 109.932 108.800 -0.260 0.000 2.582 102 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.288 102 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.288 102 G C -0.659 173.929 174.900 -0.520 0.000 1.247 102 G CA 0.560 45.514 45.100 -0.244 0.000 0.972 102 G HN 1.275 nan 8.290 nan 0.000 0.557 103 F N 0.956 120.805 119.950 -0.169 0.000 2.565 103 F HA 0.576 5.104 4.527 0.002 0.000 0.313 103 F C 0.084 175.815 175.800 -0.116 0.000 1.091 103 F CA -0.925 56.969 58.000 -0.178 0.000 0.915 103 F CB 2.398 41.289 39.000 -0.180 0.000 1.208 103 F HN 0.347 nan 8.300 nan 0.000 0.453 104 N N 4.207 122.950 118.700 0.072 0.000 2.399 104 N HA 0.606 5.346 4.740 -0.001 0.000 0.280 104 N C -1.085 174.463 175.510 0.063 0.000 1.008 104 N CA -0.354 52.759 53.050 0.105 0.000 0.894 104 N CB 2.487 41.074 38.487 0.166 0.000 1.273 104 N HN 0.663 nan 8.380 nan 0.000 0.486 105 I N -1.833 118.797 120.570 0.100 0.000 3.108 105 I HA 0.790 4.959 4.170 -0.001 0.000 0.312 105 I C 0.233 176.448 176.117 0.165 0.000 1.095 105 I CA -1.316 59.990 61.300 0.011 0.000 1.000 105 I CB 1.628 39.611 38.000 -0.027 0.000 1.229 105 I HN 0.301 nan 8.210 nan 0.000 0.454 106 A N 2.025 124.889 122.820 0.074 0.000 2.520 106 A HA 0.120 4.440 4.320 -0.001 0.000 0.235 106 A C 0.883 178.459 177.584 -0.013 0.000 1.065 106 A CA -0.147 51.929 52.037 0.064 0.000 0.764 106 A CB 0.140 19.060 19.000 -0.133 0.000 1.002 106 A HN 0.873 nan 8.150 nan 0.000 0.502 107 L N 1.292 122.509 121.223 -0.011 0.000 2.042 107 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 107 L C 1.766 178.495 176.870 -0.235 0.000 1.076 107 L CA 2.829 57.559 54.840 -0.183 0.000 0.749 107 L CB -0.753 41.151 42.059 -0.258 0.000 0.893 107 L HN 0.892 nan 8.230 nan 0.000 0.432 108 D N -0.661 119.593 120.400 -0.244 0.000 2.117 108 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 108 D C 2.124 178.219 176.300 -0.342 0.000 0.987 108 D CA 1.446 55.276 54.000 -0.285 0.000 0.829 108 D CB -0.028 40.571 40.800 -0.336 0.000 0.961 108 D HN 0.480 nan 8.370 nan 0.000 0.460 109 A N 0.017 122.565 122.820 -0.455 0.000 1.898 109 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 109 A C 2.288 179.777 177.584 -0.157 0.000 1.181 109 A CA 1.565 53.327 52.037 -0.458 0.000 0.620 109 A CB -0.696 18.021 19.000 -0.473 0.000 0.819 109 A HN 0.385 nan 8.150 nan 0.000 0.442 110 M N -0.244 119.277 119.600 -0.132 0.000 2.229 110 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 110 M C 1.704 177.949 176.300 -0.092 0.000 1.063 110 M CA 1.824 57.077 55.300 -0.079 0.000 1.114 110 M CB -0.358 32.222 32.600 -0.033 0.000 1.387 110 M HN 0.579 nan 8.290 nan 0.000 0.420 111 N N 0.103 118.720 118.700 -0.139 0.000 2.104 111 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 111 N C 1.701 177.162 175.510 -0.083 0.000 1.024 111 N CA 1.319 54.299 53.050 -0.116 0.000 0.853 111 N CB -0.219 38.184 38.487 -0.140 0.000 1.008 111 N HN 0.429 nan 8.380 nan 0.000 0.424 112 A N 0.819 123.600 122.820 -0.065 0.000 1.940 112 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 112 A C 2.067 179.613 177.584 -0.063 0.000 1.176 112 A CA 1.046 53.061 52.037 -0.038 0.000 0.631 112 A CB -0.586 18.483 19.000 0.114 0.000 0.814 112 A HN 0.282 nan 8.150 nan 0.000 0.446 113 L N 0.113 121.346 121.223 0.017 0.000 2.217 113 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 113 L C 1.969 179.015 176.870 0.293 0.000 1.107 113 L CA 2.409 57.319 54.840 0.116 0.000 0.783 113 L CB -0.254 41.847 42.059 0.069 0.000 0.919 113 L HN 0.502 nan 8.230 nan 0.000 0.442 114 T N -4.582 110.075 114.554 0.172 0.000 3.200 114 T HA 0.425 4.774 4.350 -0.001 0.000 0.284 114 T C 1.095 175.919 174.700 0.207 0.000 1.009 114 T CA 0.018 62.299 62.100 0.301 0.000 0.907 114 T CB -0.105 68.835 68.868 0.119 0.000 1.120 114 T HN 0.457 nan 8.240 nan 0.000 0.534 115 G N 0.936 109.752 108.800 0.027 0.000 2.273 115 G HA2 0.148 4.107 3.960 -0.001 0.000 0.280 115 G HA3 0.148 4.107 3.960 -0.001 0.000 0.280 115 G C 1.079 175.978 174.900 -0.002 0.000 1.047 115 G CA 0.243 45.338 45.100 -0.008 0.000 0.869 115 G HN 1.875 nan 8.290 nan 0.000 0.502 116 G N -1.769 107.012 108.800 -0.032 0.000 2.147 116 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.244 116 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.244 116 G C 0.664 175.544 174.900 -0.034 0.000 1.005 116 G CA 0.987 46.060 45.100 -0.045 0.000 0.713 116 G HN 1.071 nan 8.290 nan 0.000 0.515 117 Q N -0.924 118.872 119.800 -0.008 0.000 2.175 117 Q HA 0.562 4.902 4.340 -0.001 0.000 0.225 117 Q C 2.155 178.144 176.000 -0.018 0.000 0.837 117 Q CA 0.662 56.468 55.803 0.005 0.000 1.032 117 Q CB 0.517 29.289 28.738 0.056 0.000 1.137 117 Q HN 0.726 nan 8.270 nan 0.000 0.483 118 A N 0.445 123.217 122.820 -0.080 0.000 1.883 118 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 118 A C 2.158 179.709 177.584 -0.055 0.000 1.186 118 A CA 1.657 53.628 52.037 -0.111 0.000 0.624 118 A CB -0.485 18.348 19.000 -0.279 0.000 0.822 118 A HN 0.202 nan 8.150 nan 0.000 0.444 119 V N -0.217 119.616 119.914 -0.135 0.000 2.343 119 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 119 V C 2.690 178.832 176.094 0.079 0.000 1.051 119 V CA 2.364 64.669 62.300 0.009 0.000 1.036 119 V CB -0.971 30.825 31.823 -0.045 0.000 0.654 119 V HN 0.636 nan 8.190 nan 0.000 0.451 120 Q N -0.104 119.715 119.800 0.032 0.000 2.084 120 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 120 Q C 2.134 178.164 176.000 0.050 0.000 0.978 120 Q CA 1.721 57.546 55.803 0.038 0.000 0.844 120 Q CB -0.351 28.402 28.738 0.025 0.000 0.898 120 Q HN 0.539 nan 8.270 nan 0.000 0.426 121 L N -1.715 119.539 121.223 0.052 0.000 2.162 121 L HA 0.080 4.419 4.340 -0.001 0.000 0.205 121 L C 1.782 178.682 176.870 0.049 0.000 1.086 121 L CA 0.747 55.613 54.840 0.043 0.000 0.778 121 L CB -0.511 41.558 42.059 0.017 0.000 0.928 121 L HN 0.527 nan 8.230 nan 0.000 0.446 122 G N 0.179 109.045 108.800 0.109 0.000 4.148 122 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.221 122 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.221 122 G C 0.443 175.365 174.900 0.037 0.000 1.373 122 G CA 0.443 45.602 45.100 0.097 0.000 0.940 122 G HN 0.358 nan 8.290 nan 0.000 0.610 123 R N -0.609 119.886 120.500 -0.007 0.000 2.698 123 R HA 0.674 5.014 4.340 -0.001 0.000 0.275 123 R C -0.489 175.762 176.300 -0.082 0.000 1.001 123 R CA -0.189 55.886 56.100 -0.042 0.000 0.896 123 R CB 2.982 33.258 30.300 -0.041 0.000 1.218 123 R HN 1.077 nan 8.270 nan 0.000 0.462 124 V N -1.942 117.887 119.914 -0.143 0.000 3.130 124 V HA 0.714 4.833 4.120 -0.001 0.000 0.310 124 V C -0.629 175.399 176.094 -0.109 0.000 1.158 124 V CA -0.863 61.305 62.300 -0.220 0.000 1.029 124 V CB 2.212 33.605 31.823 -0.717 0.000 1.057 124 V HN 0.669 nan 8.190 nan 0.000 0.436 125 S N 1.629 117.326 115.700 -0.006 0.000 2.430 125 S HA 0.817 5.286 4.470 -0.001 0.000 0.289 125 S C -0.086 174.589 174.600 0.125 0.000 1.143 125 S CA 0.295 58.530 58.200 0.059 0.000 1.067 125 S CB -0.070 63.178 63.200 0.081 0.000 0.964 125 S HN 1.869 nan 8.310 nan 0.000 0.485 126 A N 4.194 127.060 122.820 0.077 0.000 2.413 126 A HA 0.764 5.083 4.320 -0.001 0.000 0.307 126 A C -0.019 177.601 177.584 0.060 0.000 1.087 126 A CA -0.775 51.317 52.037 0.091 0.000 0.750 126 A CB 1.226 20.234 19.000 0.013 0.000 1.296 126 A HN 0.677 nan 8.150 nan 0.000 0.423 127 T N 1.523 116.108 114.554 0.051 0.000 2.869 127 T HA 0.570 4.920 4.350 -0.001 0.000 0.295 127 T C 0.120 174.835 174.700 0.026 0.000 0.987 127 T CA 0.456 62.583 62.100 0.045 0.000 1.109 127 T CB 1.055 69.943 68.868 0.033 0.000 0.932 127 T HN 1.200 nan 8.240 nan 0.000 0.518 128 A N 2.872 125.743 122.820 0.085 0.000 2.356 128 A HA 0.763 5.083 4.320 -0.001 0.000 0.310 128 A C -0.165 177.583 177.584 0.273 0.000 1.075 128 A CA -0.753 51.367 52.037 0.138 0.000 0.746 128 A CB 1.314 20.441 19.000 0.213 0.000 1.221 128 A HN 0.713 nan 8.150 nan 0.000 0.443 129 T N 1.891 116.622 114.554 0.296 0.000 2.991 129 T HA 0.328 4.677 4.350 -0.001 0.000 0.303 129 T C -0.520 174.246 174.700 0.111 0.000 1.015 129 T CA -0.410 61.823 62.100 0.222 0.000 1.007 129 T CB 1.464 70.389 68.868 0.097 0.000 1.034 129 T HN 0.764 nan 8.240 nan 0.000 0.446 130 Q N 2.629 122.317 119.800 -0.187 0.000 2.332 130 Q HA 0.517 4.857 4.340 -0.001 0.000 0.263 130 Q C -0.326 175.480 176.000 -0.324 0.000 0.979 130 Q CA -0.336 55.023 55.803 -0.740 0.000 0.885 130 Q CB 0.554 28.690 28.738 -1.004 0.000 1.218 130 Q HN 0.654 nan 8.270 nan 0.000 0.405 131 V N 0.888 120.630 119.914 -0.286 0.000 3.160 131 V HA 0.696 4.816 4.120 -0.001 0.000 0.310 131 V C -2.720 173.300 176.094 -0.124 0.000 1.181 131 V CA -2.634 59.596 62.300 -0.117 0.000 1.047 131 V CB 1.346 33.184 31.823 0.025 0.000 1.068 131 V HN 0.730 nan 8.190 nan 0.000 0.441 132 P HA 0.142 nan 4.420 nan 0.000 0.266 132 P C 1.041 178.300 177.300 -0.068 0.000 1.195 132 P CA 0.396 63.453 63.100 -0.071 0.000 0.768 132 P CB 0.769 32.433 31.700 -0.060 0.000 0.838 133 V N 2.070 121.962 119.914 -0.038 0.000 3.078 133 V HA -0.234 3.885 4.120 -0.001 0.000 0.265 133 V C 1.688 177.765 176.094 -0.028 0.000 1.122 133 V CA 1.613 63.907 62.300 -0.011 0.000 1.141 133 V CB -1.488 30.362 31.823 0.046 0.000 0.735 133 V HN 0.570 nan 8.190 nan 0.000 0.498 134 K N 1.464 121.835 120.400 -0.047 0.000 2.211 134 K HA -0.215 4.105 4.320 -0.001 0.000 0.204 134 K C 1.605 178.125 176.600 -0.133 0.000 1.047 134 K CA 2.289 58.536 56.287 -0.067 0.000 0.935 134 K CB -0.864 31.598 32.500 -0.064 0.000 0.728 134 K HN 0.557 nan 8.250 nan 0.000 0.452 135 N N 0.092 118.672 118.700 -0.200 0.000 2.381 135 N HA -0.052 4.687 4.740 -0.001 0.000 0.182 135 N C 0.487 175.802 175.510 -0.324 0.000 1.025 135 N CA 0.961 53.764 53.050 -0.411 0.000 0.888 135 N CB 0.065 38.186 38.487 -0.610 0.000 0.965 135 N HN 0.226 nan 8.380 nan 0.000 0.438 136 c N 0.025 118.549 118.600 -0.126 0.000 2.688 136 c HA 0.428 4.997 4.570 -0.001 0.000 0.297 136 c C 1.534 175.601 174.090 -0.037 0.000 1.308 136 c CA -0.125 56.183 56.329 -0.035 0.000 1.726 136 c CB -1.111 41.428 42.510 0.048 0.000 1.982 136 c HN 0.644 nan 8.230 nan 0.000 0.604 137 G N 1.019 109.779 108.800 -0.066 0.000 2.143 137 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.248 137 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.248 137 G C -0.076 174.822 174.900 -0.003 0.000 0.991 137 G CA 0.292 45.367 45.100 -0.041 0.000 0.689 137 G HN 0.521 nan 8.290 nan 0.000 0.522 138 L N 0.000 121.229 121.223 0.010 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 138 L CA 0.000 54.872 54.840 0.054 0.000 0.813 138 L CB 0.000 42.099 42.059 0.066 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502