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 2yv6_1_A DATA FIRST_RESID 23 DATA SEQUENCE SEEQVAQDTE EVFRSYVFYR HQQEQEXXXV AAPADPEXVT LPLQPSSTXG DATA SEQUENCE QVGRQLAIIG DDINRRYDSE FQTXLQHLQP TAENAYEYFT KIATSLFESG DATA SEQUENCE INWGRVVALL GFGYRLALHV YQHGLTGFLG QVTRFVVDFX LHHCIARWIA DATA SEQUENCE QRGGWVAALN LG 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.600 174.600 0.000 0.000 1.055 23 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 23 S CB 0.000 63.203 63.200 0.006 0.000 0.593 24 E N 1.287 121.480 120.200 -0.011 0.000 2.106 24 E HA -0.207 4.171 4.350 0.047 0.000 0.192 24 E C 1.075 177.687 176.600 0.021 0.000 0.984 24 E CA 1.593 57.987 56.400 -0.010 0.000 0.806 24 E CB -0.504 29.179 29.700 -0.029 0.000 0.750 24 E HN 0.782 nan 8.360 nan 0.000 0.458 25 E N 1.180 121.393 120.200 0.022 0.000 2.097 25 E HA -0.287 4.091 4.350 0.047 0.000 0.196 25 E C 2.213 178.853 176.600 0.067 0.000 1.000 25 E CA 1.752 58.176 56.400 0.040 0.000 0.804 25 E CB -0.240 29.476 29.700 0.027 0.000 0.740 25 E HN 0.436 nan 8.360 nan 0.000 0.454 26 Q N 0.796 120.636 119.800 0.065 0.000 2.050 26 Q HA -0.159 4.209 4.340 0.047 0.000 0.202 26 Q C 2.250 178.341 176.000 0.151 0.000 0.980 26 Q CA 1.513 57.372 55.803 0.092 0.000 0.840 26 Q CB 0.033 28.817 28.738 0.077 0.000 0.898 26 Q HN 0.187 nan 8.270 nan 0.000 0.424 27 V N 1.108 121.107 119.914 0.142 0.000 2.407 27 V HA -0.272 3.876 4.120 0.047 0.000 0.248 27 V C 2.368 178.660 176.094 0.330 0.000 1.055 27 V CA 1.737 64.167 62.300 0.218 0.000 1.049 27 V CB -0.983 30.840 31.823 -0.000 0.000 0.662 27 V HN 0.552 nan 8.190 nan 0.000 0.455 28 A N -1.124 121.819 122.820 0.204 0.000 1.877 28 A HA -0.273 4.075 4.320 0.047 0.000 0.216 28 A C 2.165 179.874 177.584 0.207 0.000 1.186 28 A CA 1.785 53.947 52.037 0.209 0.000 0.620 28 A CB -0.474 18.604 19.000 0.131 0.000 0.822 28 A HN 0.579 nan 8.150 nan 0.000 0.443 29 Q N -0.809 119.088 119.800 0.162 0.000 2.291 29 Q HA -0.137 4.231 4.340 0.047 0.000 0.205 29 Q C 0.803 176.887 176.000 0.141 0.000 0.970 29 Q CA 1.133 57.012 55.803 0.126 0.000 0.876 29 Q CB -0.080 28.713 28.738 0.091 0.000 0.935 29 Q HN 0.576 nan 8.270 nan 0.000 0.455 30 D N -0.606 119.921 120.400 0.212 0.000 2.323 30 D HA -0.040 4.628 4.640 0.047 0.000 0.209 30 D C 1.467 177.808 176.300 0.069 0.000 0.973 30 D CA 0.710 54.819 54.000 0.181 0.000 0.874 30 D CB 0.141 41.135 40.800 0.323 0.000 0.930 30 D HN 0.127 nan 8.370 nan 0.000 0.521 31 T N 0.517 115.189 114.554 0.196 0.000 2.833 31 T HA -0.161 4.217 4.350 0.047 0.000 0.269 31 T C 1.739 176.478 174.700 0.065 0.000 1.054 31 T CA 0.965 63.134 62.100 0.115 0.000 1.135 31 T CB 0.037 69.114 68.868 0.349 0.000 0.869 31 T HN 0.295 nan 8.240 nan 0.000 0.466 32 E N 0.982 121.234 120.200 0.088 0.000 2.033 32 E HA -0.243 4.135 4.350 0.047 0.000 0.199 32 E C 2.264 178.910 176.600 0.076 0.000 1.011 32 E CA 1.535 57.992 56.400 0.094 0.000 0.815 32 E CB -0.069 29.666 29.700 0.058 0.000 0.755 32 E HN 0.595 nan 8.360 nan 0.000 0.451 33 E N -0.380 119.831 120.200 0.018 0.000 2.047 33 E HA -0.160 4.219 4.350 0.047 0.000 0.191 33 E C 2.189 178.769 176.600 -0.032 0.000 0.987 33 E CA 1.189 57.584 56.400 -0.008 0.000 0.799 33 E CB 0.136 29.828 29.700 -0.014 0.000 0.752 33 E HN 0.135 nan 8.360 nan 0.000 0.449 34 V N 1.016 120.845 119.914 -0.142 0.000 2.282 34 V HA -0.273 3.876 4.120 0.047 0.000 0.249 34 V C 2.128 178.194 176.094 -0.048 0.000 1.057 34 V CA 2.098 64.243 62.300 -0.259 0.000 1.032 34 V CB -0.653 30.626 31.823 -0.907 0.000 0.645 34 V HN 0.361 nan 8.190 nan 0.000 0.447 35 F N 1.257 121.128 119.950 -0.133 0.000 2.084 35 F HA -0.133 4.422 4.527 0.046 0.000 0.296 35 F C 2.599 178.483 175.800 0.139 0.000 1.111 35 F CA 1.732 59.749 58.000 0.028 0.000 1.224 35 F CB -0.514 38.501 39.000 0.025 0.000 0.991 35 F HN -0.031 nan 8.300 nan 0.000 0.471 36 R N -0.367 120.084 120.500 -0.082 0.000 2.103 36 R HA -0.197 4.171 4.340 0.047 0.000 0.242 36 R C 2.613 178.867 176.300 -0.077 0.000 1.142 36 R CA 1.674 57.676 56.100 -0.163 0.000 0.960 36 R CB -0.996 29.270 30.300 -0.057 0.000 0.858 36 R HN 0.377 nan 8.270 nan 0.000 0.439 37 S N 0.188 115.899 115.700 0.017 0.000 2.368 37 S HA -0.209 4.289 4.470 0.047 0.000 0.224 37 S C 1.909 176.664 174.600 0.259 0.000 1.029 37 S CA 1.078 59.357 58.200 0.130 0.000 0.988 37 S CB -0.339 62.969 63.200 0.179 0.000 0.838 37 S HN 0.482 nan 8.310 nan 0.000 0.462 38 Y N 1.830 122.178 120.300 0.080 0.000 2.128 38 Y HA -0.109 4.469 4.550 0.047 0.000 0.284 38 Y C 2.229 178.153 175.900 0.040 0.000 1.154 38 Y CA 1.919 60.078 58.100 0.099 0.000 1.149 38 Y CB -0.687 37.821 38.460 0.080 0.000 0.976 38 Y HN 0.135 nan 8.280 nan 0.000 0.505 39 V N 0.194 120.110 119.914 0.004 0.000 2.343 39 V HA -0.297 3.851 4.120 0.047 0.000 0.247 39 V C 2.180 178.281 176.094 0.012 0.000 1.051 39 V CA 2.142 64.435 62.300 -0.012 0.000 1.036 39 V CB -0.939 30.717 31.823 -0.278 0.000 0.654 39 V HN 0.565 nan 8.190 nan 0.000 0.451 40 F N -0.119 119.731 119.950 -0.167 0.000 2.075 40 F HA -0.195 4.364 4.527 0.053 0.000 0.297 40 F C 2.204 177.856 175.800 -0.247 0.000 1.113 40 F CA 1.764 59.625 58.000 -0.232 0.000 1.218 40 F CB -0.459 38.296 39.000 -0.410 0.000 0.984 40 F HN 0.181 nan 8.300 nan 0.000 0.472 41 Y N 0.107 120.383 120.300 -0.041 0.000 2.163 41 Y HA -0.160 4.417 4.550 0.045 0.000 0.288 41 Y C 2.697 178.410 175.900 -0.311 0.000 1.136 41 Y CA 1.819 59.818 58.100 -0.167 0.000 1.147 41 Y CB -1.028 37.398 38.460 -0.057 0.000 0.987 41 Y HN -0.021 nan 8.280 nan 0.000 0.509 42 R N -0.374 119.918 120.500 -0.345 0.000 2.103 42 R HA -0.248 4.120 4.340 0.047 0.000 0.242 42 R C 2.144 178.252 176.300 -0.320 0.000 1.142 42 R CA 2.140 57.906 56.100 -0.556 0.000 0.960 42 R CB -0.769 28.819 30.300 -1.186 0.000 0.858 42 R HN 0.451 nan 8.270 nan 0.000 0.439 43 H N -0.243 118.689 119.070 -0.229 0.000 2.321 43 H HA -0.043 4.540 4.556 0.045 0.000 0.300 43 H C 2.021 177.220 175.328 -0.215 0.000 1.087 43 H CA 2.231 58.239 56.048 -0.067 0.000 1.319 43 H CB -0.104 29.631 29.762 -0.045 0.000 1.379 43 H HN 0.360 nan 8.280 nan 0.000 0.501 44 Q N -0.190 119.357 119.800 -0.423 0.000 2.050 44 Q HA -0.213 4.156 4.340 0.047 0.000 0.202 44 Q C 2.338 178.175 176.000 -0.272 0.000 0.980 44 Q CA 1.919 57.453 55.803 -0.449 0.000 0.840 44 Q CB 0.067 28.480 28.738 -0.543 0.000 0.898 44 Q HN 0.663 nan 8.270 nan 0.000 0.424 45 Q N 0.043 119.728 119.800 -0.190 0.000 2.084 45 Q HA -0.211 4.157 4.340 0.047 0.000 0.202 45 Q C 1.689 177.611 176.000 -0.130 0.000 0.978 45 Q CA 1.322 57.051 55.803 -0.123 0.000 0.844 45 Q CB -0.080 28.602 28.738 -0.094 0.000 0.898 45 Q HN 0.373 nan 8.270 nan 0.000 0.426 46 E N 0.829 120.934 120.200 -0.158 0.000 2.463 46 E HA -0.175 4.203 4.350 0.047 0.000 0.201 46 E C 0.827 177.349 176.600 -0.130 0.000 1.045 46 E CA 0.525 56.858 56.400 -0.112 0.000 0.872 46 E CB 0.195 29.864 29.700 -0.053 0.000 0.797 46 E HN 0.314 nan 8.360 nan 0.000 0.538 47 Q N -0.056 119.631 119.800 -0.189 0.000 2.212 47 Q HA 0.127 4.495 4.340 0.047 0.000 0.213 47 Q C -0.696 175.244 176.000 -0.101 0.000 0.874 47 Q CA 0.093 55.796 55.803 -0.167 0.000 0.965 47 Q CB 0.630 29.231 28.738 -0.229 0.000 1.074 47 Q HN 0.133 nan 8.270 nan 0.000 0.473 53 A N 0.418 123.238 122.820 0.001 0.000 3.000 53 A HA 0.857 5.205 4.320 0.047 0.000 0.315 53 A C 0.311 177.905 177.584 0.016 0.000 1.434 53 A CA 0.400 52.439 52.037 0.004 0.000 1.108 53 A CB -0.566 18.439 19.000 0.009 0.000 1.171 53 A HN 1.565 nan 8.150 nan 0.000 0.524 54 A N 2.378 125.202 122.820 0.007 0.000 2.327 54 A HA 0.605 4.954 4.320 0.047 0.000 0.255 54 A C -2.080 175.542 177.584 0.063 0.000 1.099 54 A CA -1.009 51.048 52.037 0.033 0.000 0.801 54 A CB -0.617 18.386 19.000 0.005 0.000 1.062 54 A HN 0.540 nan 8.150 nan 0.000 0.496 55 P HA 0.341 nan 4.420 nan 0.000 0.268 55 P C -0.701 176.693 177.300 0.157 0.000 1.204 55 P CA 0.367 63.545 63.100 0.131 0.000 0.768 55 P CB 0.648 32.440 31.700 0.154 0.000 0.842 56 A N 2.501 125.411 122.820 0.149 0.000 2.276 56 A HA 0.409 4.757 4.320 0.047 0.000 0.300 56 A C -0.233 177.446 177.584 0.158 0.000 1.235 56 A CA -0.006 52.129 52.037 0.164 0.000 0.867 56 A CB 0.031 19.104 19.000 0.122 0.000 1.137 56 A HN 0.478 nan 8.150 nan 0.000 0.527 57 D N 4.089 124.515 120.400 0.044 0.000 2.328 57 D HA 0.253 4.922 4.640 0.047 0.000 0.243 57 D C -1.792 174.227 176.300 -0.468 0.000 1.324 57 D CA -1.118 52.632 54.000 -0.416 0.000 0.966 57 D CB 1.610 42.062 40.800 -0.581 0.000 1.324 57 D HN 0.276 nan 8.370 nan 0.000 0.549 58 P HA -0.124 nan 4.420 nan 0.000 0.219 58 P C 0.366 177.522 177.300 -0.239 0.000 1.146 58 P CA 0.689 63.679 63.100 -0.183 0.000 0.808 58 P CB 0.935 32.596 31.700 -0.066 0.000 0.779 62 T N 2.123 116.681 114.554 0.007 0.000 3.227 62 T HA 0.107 4.486 4.350 0.047 0.000 0.257 62 T C 0.423 175.092 174.700 -0.052 0.000 1.162 62 T CA 0.521 62.603 62.100 -0.029 0.000 1.051 62 T CB -0.488 68.352 68.868 -0.047 0.000 0.953 62 T HN -0.042 nan 8.240 nan 0.000 0.535 63 L N 2.428 123.623 121.223 -0.046 0.000 2.462 63 L HA 0.214 4.582 4.340 0.047 0.000 0.272 63 L C -1.377 175.419 176.870 -0.123 0.000 1.166 63 L CA -2.056 52.737 54.840 -0.078 0.000 0.880 63 L CB 0.970 43.000 42.059 -0.047 0.000 1.142 63 L HN -0.044 nan 8.230 nan 0.000 0.473 64 P HA -0.194 nan 4.420 nan 0.000 0.221 64 P C 0.631 177.860 177.300 -0.119 0.000 1.140 64 P CA 0.540 63.585 63.100 -0.092 0.000 0.797 64 P CB -0.062 31.600 31.700 -0.065 0.000 0.756 65 L N -0.674 120.448 121.223 -0.168 0.000 2.832 65 L HA -0.197 4.171 4.340 0.047 0.000 0.334 65 L C 0.838 177.593 176.870 -0.191 0.000 1.254 65 L CA 1.162 55.872 54.840 -0.217 0.000 0.844 65 L CB 0.124 41.927 42.059 -0.426 0.000 1.090 65 L HN 0.054 nan 8.230 nan 0.000 0.550 66 Q N 5.772 125.488 119.800 -0.141 0.000 2.907 66 Q HA 0.254 4.622 4.340 0.047 0.000 0.262 66 Q C -1.649 174.308 176.000 -0.072 0.000 0.997 66 Q CA -1.511 54.235 55.803 -0.096 0.000 0.797 66 Q CB 0.916 29.622 28.738 -0.052 0.000 1.228 66 Q HN 0.266 nan 8.270 nan 0.000 0.466 67 P HA -0.289 nan 4.420 nan 0.000 0.230 67 P C 0.069 177.440 177.300 0.117 0.000 1.124 67 P CA 1.686 64.771 63.100 -0.024 0.000 0.985 67 P CB 0.128 31.787 31.700 -0.067 0.000 0.774 68 S N -1.421 114.314 115.700 0.058 0.000 2.651 68 S HA 0.184 4.682 4.470 0.047 0.000 0.246 68 S C 0.706 175.324 174.600 0.030 0.000 1.039 68 S CA -0.396 57.837 58.200 0.054 0.000 1.013 68 S CB -0.153 63.072 63.200 0.043 0.000 0.861 68 S HN 0.343 nan 8.310 nan 0.000 0.485 69 S N 1.126 116.842 115.700 0.027 0.000 2.617 69 S HA 0.348 4.846 4.470 0.047 0.000 0.259 69 S C 0.769 175.385 174.600 0.027 0.000 1.301 69 S CA -0.473 57.739 58.200 0.020 0.000 0.984 69 S CB -0.090 63.117 63.200 0.013 0.000 0.954 69 S HN 0.256 nan 8.310 nan 0.000 0.572 73 Q N 0.979 120.799 119.800 0.033 0.000 2.124 73 Q HA 0.024 4.392 4.340 0.047 0.000 0.202 73 Q C 2.828 178.813 176.000 -0.024 0.000 0.977 73 Q CA 1.616 57.404 55.803 -0.026 0.000 0.850 73 Q CB -0.329 28.402 28.738 -0.012 0.000 0.901 73 Q HN 0.401 nan 8.270 nan 0.000 0.429 74 V N 0.046 119.971 119.914 0.019 0.000 2.343 74 V HA -0.196 3.952 4.120 0.047 0.000 0.247 74 V C 2.306 178.435 176.094 0.057 0.000 1.051 74 V CA 1.905 64.233 62.300 0.045 0.000 1.036 74 V CB -1.189 30.679 31.823 0.075 0.000 0.654 74 V HN 0.422 nan 8.190 nan 0.000 0.451 75 G N -0.464 108.375 108.800 0.065 0.000 2.418 75 G HA2 -0.289 3.699 3.960 0.047 0.000 0.217 75 G HA3 -0.289 3.699 3.960 0.047 0.000 0.217 75 G C 1.722 176.728 174.900 0.177 0.000 1.158 75 G CA 0.939 46.145 45.100 0.176 0.000 0.771 75 G HN 0.428 nan 8.290 nan 0.000 0.545 76 R N -0.474 119.990 120.500 -0.059 0.000 2.070 76 R HA -0.113 4.255 4.340 0.047 0.000 0.233 76 R C 2.637 178.827 176.300 -0.184 0.000 1.137 76 R CA 1.786 57.603 56.100 -0.471 0.000 0.945 76 R CB -0.306 29.387 30.300 -1.011 0.000 0.845 76 R HN 0.302 nan 8.270 nan 0.000 0.430 77 Q N 0.416 120.156 119.800 -0.100 0.000 2.096 77 Q HA -0.135 4.233 4.340 0.047 0.000 0.204 77 Q C 1.889 177.924 176.000 0.059 0.000 0.982 77 Q CA 1.474 57.258 55.803 -0.032 0.000 0.850 77 Q CB -0.286 28.435 28.738 -0.028 0.000 0.901 77 Q HN 0.268 nan 8.270 nan 0.000 0.422 78 L N -0.383 120.932 121.223 0.152 0.000 2.093 78 L HA -0.039 4.329 4.340 0.047 0.000 0.208 78 L C 2.143 179.241 176.870 0.379 0.000 1.085 78 L CA 1.906 56.921 54.840 0.292 0.000 0.755 78 L CB -1.390 40.897 42.059 0.380 0.000 0.904 78 L HN 0.250 nan 8.230 nan 0.000 0.435 79 A N -0.829 122.157 122.820 0.277 0.000 1.930 79 A HA -0.147 4.201 4.320 0.047 0.000 0.217 79 A C 2.212 179.807 177.584 0.019 0.000 1.175 79 A CA 1.234 53.275 52.037 0.006 0.000 0.627 79 A CB -0.502 18.381 19.000 -0.194 0.000 0.815 79 A HN 0.265 nan 8.150 nan 0.000 0.443 80 I N 0.350 120.930 120.570 0.016 0.000 2.142 80 I HA -0.195 4.003 4.170 0.047 0.000 0.240 80 I C 2.336 178.481 176.117 0.045 0.000 1.078 80 I CA 1.281 62.584 61.300 0.004 0.000 1.343 80 I CB -0.869 37.116 38.000 -0.024 0.000 1.046 80 I HN 0.227 nan 8.210 nan 0.000 0.405 81 I N 0.835 121.453 120.570 0.080 0.000 2.394 81 I HA -0.153 4.045 4.170 0.047 0.000 0.251 81 I C 2.669 178.870 176.117 0.141 0.000 1.136 81 I CA 1.268 62.629 61.300 0.102 0.000 1.425 81 I CB -1.976 36.093 38.000 0.115 0.000 1.079 81 I HN 0.189 nan 8.210 nan 0.000 0.425 82 G N 0.914 109.830 108.800 0.194 0.000 2.517 82 G HA2 -0.301 3.687 3.960 0.047 0.000 0.222 82 G HA3 -0.301 3.687 3.960 0.047 0.000 0.222 82 G C 1.303 176.298 174.900 0.158 0.000 1.109 82 G CA 0.853 46.094 45.100 0.236 0.000 0.746 82 G HN 0.309 nan 8.290 nan 0.000 0.576 83 D N 0.602 121.060 120.400 0.097 0.000 2.230 83 D HA -0.147 4.521 4.640 0.047 0.000 0.189 83 D C 1.781 178.120 176.300 0.065 0.000 1.006 83 D CA 1.458 55.494 54.000 0.061 0.000 0.853 83 D CB -0.179 40.643 40.800 0.037 0.000 0.959 83 D HN 0.283 nan 8.370 nan 0.000 0.449 84 D N -0.665 119.776 120.400 0.069 0.000 2.367 84 D HA -0.006 4.662 4.640 0.047 0.000 0.207 84 D C 2.107 178.446 176.300 0.066 0.000 1.034 84 D CA -0.206 53.824 54.000 0.050 0.000 0.861 84 D CB 0.559 41.379 40.800 0.033 0.000 0.943 84 D HN 0.099 nan 8.370 nan 0.000 0.515 85 I N 1.603 122.252 120.570 0.131 0.000 2.252 85 I HA -0.190 4.008 4.170 0.047 0.000 0.245 85 I C 1.730 178.003 176.117 0.261 0.000 1.102 85 I CA 0.821 62.252 61.300 0.219 0.000 1.385 85 I CB -0.967 37.208 38.000 0.291 0.000 1.064 85 I HN -0.011 nan 8.210 nan 0.000 0.414 86 N N 1.311 120.144 118.700 0.221 0.000 2.513 86 N HA -0.162 4.606 4.740 0.047 0.000 0.187 86 N C 1.801 177.360 175.510 0.082 0.000 1.056 86 N CA 0.738 53.909 53.050 0.202 0.000 0.907 86 N CB -0.246 38.339 38.487 0.163 0.000 0.954 86 N HN 0.477 nan 8.380 nan 0.000 0.445 87 R N 0.424 120.933 120.500 0.015 0.000 2.127 87 R HA 0.154 4.523 4.340 0.047 0.000 0.217 87 R C 2.116 178.328 176.300 -0.147 0.000 1.074 87 R CA 0.505 56.576 56.100 -0.048 0.000 0.991 87 R CB 0.124 30.402 30.300 -0.036 0.000 0.895 87 R HN 0.255 nan 8.270 nan 0.000 0.450 88 R N -0.033 120.298 120.500 -0.281 0.000 2.056 88 R HA -0.065 4.303 4.340 0.047 0.000 0.227 88 R C 2.001 177.998 176.300 -0.505 0.000 1.149 88 R CA 1.426 57.236 56.100 -0.485 0.000 0.937 88 R CB -0.723 29.043 30.300 -0.890 0.000 0.835 88 R HN 0.191 nan 8.270 nan 0.000 0.430 89 Y N 1.927 122.050 120.300 -0.294 0.000 2.097 89 Y HA -0.213 4.363 4.550 0.044 0.000 0.282 89 Y C 2.302 177.726 175.900 -0.794 0.000 1.152 89 Y CA 1.115 58.826 58.100 -0.650 0.000 1.136 89 Y CB -0.827 37.315 38.460 -0.530 0.000 0.975 89 Y HN 0.065 nan 8.280 nan 0.000 0.498 90 D N -0.029 120.290 120.400 -0.135 0.000 2.156 90 D HA -0.188 4.480 4.640 0.047 0.000 0.190 90 D C 2.293 178.624 176.300 0.051 0.000 0.998 90 D CA 2.176 56.213 54.000 0.062 0.000 0.842 90 D CB -0.537 40.361 40.800 0.162 0.000 0.974 90 D HN 0.291 nan 8.370 nan 0.000 0.447 91 S N 0.383 116.087 115.700 0.007 0.000 2.389 91 S HA -0.289 4.209 4.470 0.047 0.000 0.231 91 S C 1.869 176.476 174.600 0.012 0.000 1.052 91 S CA 1.776 59.990 58.200 0.022 0.000 1.053 91 S CB -0.440 62.751 63.200 -0.015 0.000 0.886 91 S HN 0.368 nan 8.310 nan 0.000 0.456 92 E N 0.820 120.969 120.200 -0.086 0.000 2.106 92 E HA -0.095 4.283 4.350 0.047 0.000 0.192 92 E C 1.524 178.157 176.600 0.054 0.000 0.984 92 E CA 1.065 57.409 56.400 -0.094 0.000 0.806 92 E CB -0.309 29.247 29.700 -0.241 0.000 0.750 92 E HN 0.465 nan 8.360 nan 0.000 0.458 93 F N 1.422 121.431 119.950 0.098 0.000 2.259 93 F HA -0.036 4.516 4.527 0.042 0.000 0.298 93 F C 2.263 178.155 175.800 0.153 0.000 1.088 93 F CA 1.011 59.106 58.000 0.159 0.000 1.358 93 F CB -0.841 38.370 39.000 0.352 0.000 1.040 93 F HN 0.145 nan 8.300 nan 0.000 0.505 94 Q N -0.297 119.691 119.800 0.313 0.000 2.020 94 Q HA -0.101 4.267 4.340 0.047 0.000 0.202 94 Q C 1.201 177.275 176.000 0.124 0.000 0.982 94 Q CA 1.437 57.365 55.803 0.209 0.000 0.838 94 Q CB -1.093 27.757 28.738 0.187 0.000 0.899 94 Q HN 0.241 nan 8.270 nan 0.000 0.423 98 Q N -0.275 119.483 119.800 -0.071 0.000 2.187 98 Q HA -0.062 4.306 4.340 0.047 0.000 0.199 98 Q C 1.818 177.860 176.000 0.069 0.000 0.957 98 Q CA 1.247 57.083 55.803 0.056 0.000 0.857 98 Q CB 0.046 28.849 28.738 0.109 0.000 0.929 98 Q HN 0.382 nan 8.270 nan 0.000 0.453 99 H N 0.759 119.813 119.070 -0.027 0.000 2.287 99 H HA -0.146 4.437 4.556 0.044 0.000 0.292 99 H C 1.209 176.513 175.328 -0.039 0.000 1.068 99 H CA 1.721 57.747 56.048 -0.037 0.000 1.192 99 H CB -0.182 29.538 29.762 -0.069 0.000 1.360 99 H HN 0.212 nan 8.280 nan 0.000 0.516 100 L N 1.534 122.854 121.223 0.161 0.000 2.653 100 L HA 0.034 4.403 4.340 0.047 0.000 0.231 100 L C 0.264 177.233 176.870 0.164 0.000 1.153 100 L CA -0.077 54.822 54.840 0.098 0.000 0.933 100 L CB 0.078 42.035 42.059 -0.170 0.000 1.175 100 L HN 0.308 nan 8.230 nan 0.000 0.473 101 Q N 2.114 121.984 119.800 0.117 0.000 2.380 101 Q HA -0.165 4.204 4.340 0.047 0.000 0.259 101 Q C -1.969 174.140 176.000 0.181 0.000 1.220 101 Q CA 0.262 56.145 55.803 0.135 0.000 0.896 101 Q CB -0.801 28.017 28.738 0.133 0.000 1.006 101 Q HN 0.285 nan 8.270 nan 0.000 0.302 102 P HA 0.002 nan 4.420 nan 0.000 0.267 102 P C -0.028 177.303 177.300 0.051 0.000 1.200 102 P CA 0.242 63.460 63.100 0.196 0.000 0.772 102 P CB 0.702 32.548 31.700 0.243 0.000 0.855 103 T N -2.463 112.090 114.554 -0.001 0.000 2.940 103 T HA 0.556 4.934 4.350 0.047 0.000 0.288 103 T C 1.368 176.039 174.700 -0.048 0.000 1.045 103 T CA -0.305 61.772 62.100 -0.039 0.000 1.018 103 T CB 1.225 70.087 68.868 -0.011 0.000 1.151 103 T HN 0.321 nan 8.240 nan 0.000 0.529 104 A N 0.126 122.909 122.820 -0.060 0.000 2.024 104 A HA -0.061 4.287 4.320 0.047 0.000 0.220 104 A C 2.001 179.696 177.584 0.185 0.000 1.164 104 A CA 1.715 53.801 52.037 0.081 0.000 0.643 104 A CB -1.003 18.075 19.000 0.129 0.000 0.806 104 A HN 0.912 nan 8.150 nan 0.000 0.451 105 E N 0.232 120.479 120.200 0.078 0.000 2.076 105 E HA -0.129 4.250 4.350 0.047 0.000 0.190 105 E C 1.773 178.378 176.600 0.008 0.000 0.979 105 E CA 1.513 57.946 56.400 0.056 0.000 0.807 105 E CB -0.166 29.548 29.700 0.022 0.000 0.761 105 E HN 0.924 nan 8.360 nan 0.000 0.454 106 N N -0.077 118.563 118.700 -0.100 0.000 2.415 106 N HA 0.109 4.877 4.740 0.047 0.000 0.174 106 N C 1.565 176.838 175.510 -0.395 0.000 1.048 106 N CA 0.817 53.666 53.050 -0.335 0.000 0.895 106 N CB -0.460 37.649 38.487 -0.631 0.000 1.036 106 N HN 0.091 nan 8.380 nan 0.000 0.449 107 A N 0.305 123.043 122.820 -0.137 0.000 2.082 107 A HA -0.311 4.037 4.320 0.047 0.000 0.224 107 A C 2.043 179.641 177.584 0.023 0.000 1.179 107 A CA 1.859 53.951 52.037 0.092 0.000 0.670 107 A CB -1.352 17.863 19.000 0.358 0.000 0.817 107 A HN 0.568 nan 8.150 nan 0.000 0.475 108 Y N 1.008 121.139 120.300 -0.281 0.000 2.184 108 Y HA -0.128 4.450 4.550 0.047 0.000 0.290 108 Y C 2.153 177.885 175.900 -0.280 0.000 1.129 108 Y CA 2.043 59.710 58.100 -0.721 0.000 1.144 108 Y CB -0.503 37.617 38.460 -0.567 0.000 0.995 108 Y HN 0.552 nan 8.280 nan 0.000 0.513 109 E N -1.083 118.932 120.200 -0.308 0.000 2.204 109 E HA -0.209 4.170 4.350 0.047 0.000 0.194 109 E C 1.976 178.594 176.600 0.031 0.000 0.989 109 E CA 1.589 57.857 56.400 -0.220 0.000 0.824 109 E CB -0.524 29.139 29.700 -0.063 0.000 0.756 109 E HN 0.652 nan 8.360 nan 0.000 0.477 110 Y N -0.328 119.920 120.300 -0.087 0.000 2.176 110 Y HA -0.139 4.439 4.550 0.046 0.000 0.291 110 Y C 2.256 178.152 175.900 -0.008 0.000 1.122 110 Y CA 0.219 58.303 58.100 -0.027 0.000 1.128 110 Y CB -0.227 38.266 38.460 0.055 0.000 1.005 110 Y HN 0.032 nan 8.280 nan 0.000 0.509 111 F N 1.450 121.447 119.950 0.079 0.000 2.115 111 F HA -0.304 4.250 4.527 0.045 0.000 0.300 111 F C 2.192 177.915 175.800 -0.127 0.000 1.092 111 F CA 2.140 60.215 58.000 0.126 0.000 1.245 111 F CB -0.619 38.343 39.000 -0.064 0.000 0.995 111 F HN -0.124 nan 8.300 nan 0.000 0.481 112 T N 0.316 114.763 114.554 -0.177 0.000 2.777 112 T HA -0.165 4.213 4.350 0.047 0.000 0.266 112 T C 1.911 176.467 174.700 -0.240 0.000 1.040 112 T CA 1.587 63.531 62.100 -0.259 0.000 1.141 112 T CB -0.203 68.448 68.868 -0.363 0.000 0.868 112 T HN 0.248 nan 8.240 nan 0.000 0.444 113 K N 0.330 120.626 120.400 -0.173 0.000 2.032 113 K HA -0.061 4.288 4.320 0.047 0.000 0.209 113 K C 2.059 178.496 176.600 -0.271 0.000 1.048 113 K CA 1.266 57.459 56.287 -0.158 0.000 0.927 113 K CB -0.272 32.157 32.500 -0.118 0.000 0.712 113 K HN 0.224 nan 8.250 nan 0.000 0.441 114 I N 0.813 121.137 120.570 -0.409 0.000 2.286 114 I HA -0.170 4.029 4.170 0.047 0.000 0.245 114 I C 2.313 178.001 176.117 -0.713 0.000 1.104 114 I CA 1.149 62.081 61.300 -0.615 0.000 1.397 114 I CB -0.597 36.781 38.000 -1.036 0.000 1.072 114 I HN 0.078 nan 8.210 nan 0.000 0.417 115 A N -0.160 122.108 122.820 -0.920 0.000 1.933 115 A HA -0.195 4.153 4.320 0.047 0.000 0.218 115 A C 2.403 179.599 177.584 -0.647 0.000 1.175 115 A CA 2.352 53.721 52.037 -1.112 0.000 0.628 115 A CB -1.289 16.478 19.000 -2.056 0.000 0.814 115 A HN 0.422 nan 8.150 nan 0.000 0.444 116 T N 0.488 114.821 114.554 -0.368 0.000 2.833 116 T HA -0.138 4.240 4.350 0.047 0.000 0.269 116 T C 2.211 176.906 174.700 -0.009 0.000 1.054 116 T CA 1.819 63.929 62.100 0.018 0.000 1.135 116 T CB -0.368 68.535 68.868 0.059 0.000 0.869 116 T HN 0.796 nan 8.240 nan 0.000 0.466 117 S N 1.088 116.695 115.700 -0.155 0.000 2.489 117 S HA 0.098 4.597 4.470 0.047 0.000 0.228 117 S C 1.918 176.404 174.600 -0.190 0.000 0.995 117 S CA 0.352 58.467 58.200 -0.142 0.000 0.934 117 S CB -0.597 62.503 63.200 -0.166 0.000 0.771 117 S HN 0.427 nan 8.310 nan 0.000 0.522 118 L N -0.786 120.238 121.223 -0.333 0.000 2.313 118 L HA 0.242 4.610 4.340 0.047 0.000 0.214 118 L C 1.025 177.408 176.870 -0.812 0.000 1.119 118 L CA 0.837 55.313 54.840 -0.606 0.000 0.809 118 L CB -0.223 41.286 42.059 -0.917 0.000 0.933 118 L HN 0.306 nan 8.230 nan 0.000 0.449 119 F N -1.927 117.975 119.950 -0.081 0.000 2.654 119 F HA 0.151 4.707 4.527 0.048 0.000 0.303 119 F C 1.917 177.697 175.800 -0.033 0.000 1.099 119 F CA -0.322 57.643 58.000 -0.059 0.000 1.270 119 F CB -0.001 38.995 39.000 -0.006 0.000 1.024 119 F HN -0.139 nan 8.300 nan 0.000 0.548 120 E N 1.137 121.367 120.200 0.050 0.000 2.026 120 E HA -0.187 4.191 4.350 0.047 0.000 0.206 120 E C 1.300 177.916 176.600 0.027 0.000 1.028 120 E CA 1.818 58.239 56.400 0.035 0.000 0.845 120 E CB -0.583 29.110 29.700 -0.012 0.000 0.772 120 E HN 0.253 nan 8.360 nan 0.000 0.462 121 S N 0.443 116.140 115.700 -0.004 0.000 3.513 121 S HA 0.504 5.003 4.470 0.047 0.000 0.209 121 S C 0.553 175.150 174.600 -0.004 0.000 1.446 121 S CA 0.087 58.283 58.200 -0.005 0.000 1.150 121 S CB -0.153 63.037 63.200 -0.017 0.000 1.266 121 S HN 0.507 nan 8.310 nan 0.000 0.502 122 G N 1.313 110.123 108.800 0.016 0.000 2.781 122 G HA2 -0.148 3.840 3.960 0.047 0.000 0.683 122 G HA3 -0.148 3.840 3.960 0.047 0.000 0.683 122 G C -0.725 174.172 174.900 -0.005 0.000 1.390 122 G CA -0.766 44.338 45.100 0.006 0.000 0.850 122 G HN 0.626 nan 8.290 nan 0.000 0.557 123 I N 1.906 122.406 120.570 -0.117 0.000 2.441 123 I HA 0.602 4.800 4.170 0.047 0.000 0.295 123 I C 0.424 176.194 176.117 -0.579 0.000 0.994 123 I CA -0.718 60.374 61.300 -0.345 0.000 1.144 123 I CB 1.939 39.408 38.000 -0.885 0.000 1.314 123 I HN 0.938 nan 8.210 nan 0.000 0.445 124 N N 2.475 120.825 118.700 -0.584 0.000 3.046 124 N HA 0.179 4.947 4.740 0.047 0.000 0.243 124 N C -0.301 175.050 175.510 -0.265 0.000 1.452 124 N CA -0.909 51.924 53.050 -0.362 0.000 0.882 124 N CB 0.833 39.338 38.487 0.031 0.000 1.425 124 N HN 0.533 nan 8.380 nan 0.000 0.517 125 W N 0.373 121.795 121.300 0.203 0.000 2.325 125 W HA -0.029 4.658 4.660 0.045 0.000 0.299 125 W C 2.369 178.976 176.519 0.147 0.000 1.215 125 W CA 1.524 59.010 57.345 0.236 0.000 1.244 125 W CB -0.417 29.219 29.460 0.294 0.000 1.140 125 W HN 0.847 nan 8.180 nan 0.000 0.523 126 G N -0.099 108.895 108.800 0.322 0.000 2.422 126 G HA2 -0.203 3.785 3.960 0.047 0.000 0.218 126 G HA3 -0.203 3.785 3.960 0.047 0.000 0.218 126 G C 1.652 176.600 174.900 0.080 0.000 1.140 126 G CA 0.637 45.871 45.100 0.223 0.000 0.775 126 G HN 0.044 nan 8.290 nan 0.000 0.545 127 R N 0.141 120.620 120.500 -0.034 0.000 2.090 127 R HA 0.056 4.424 4.340 0.047 0.000 0.228 127 R C 2.660 178.872 176.300 -0.148 0.000 1.110 127 R CA 0.632 56.550 56.100 -0.303 0.000 0.973 127 R CB -1.123 28.878 30.300 -0.498 0.000 0.869 127 R HN 0.345 nan 8.270 nan 0.000 0.440 128 V N 0.846 120.840 119.914 0.133 0.000 2.295 128 V HA -0.189 3.960 4.120 0.047 0.000 0.246 128 V C 2.565 178.818 176.094 0.265 0.000 1.049 128 V CA 1.492 63.968 62.300 0.293 0.000 1.024 128 V CB -0.464 31.485 31.823 0.211 0.000 0.648 128 V HN 0.015 nan 8.190 nan 0.000 0.447 129 V N 0.260 120.327 119.914 0.256 0.000 2.392 129 V HA -0.277 3.871 4.120 0.047 0.000 0.249 129 V C 2.613 178.747 176.094 0.066 0.000 1.059 129 V CA 2.054 64.466 62.300 0.188 0.000 1.051 129 V CB -0.948 31.029 31.823 0.256 0.000 0.658 129 V HN 0.580 nan 8.190 nan 0.000 0.455 130 A N -0.628 122.179 122.820 -0.021 0.000 2.014 130 A HA -0.110 4.238 4.320 0.047 0.000 0.218 130 A C 2.082 179.651 177.584 -0.024 0.000 1.163 130 A CA 1.510 53.472 52.037 -0.125 0.000 0.652 130 A CB -0.410 18.127 19.000 -0.772 0.000 0.808 130 A HN 0.449 nan 8.150 nan 0.000 0.449 131 L N 0.143 121.359 121.223 -0.011 0.000 2.017 131 L HA -0.126 4.242 4.340 0.047 0.000 0.208 131 L C 2.268 179.202 176.870 0.107 0.000 1.073 131 L CA 1.775 56.636 54.840 0.036 0.000 0.745 131 L CB -0.608 41.581 42.059 0.216 0.000 0.894 131 L HN 0.421 nan 8.230 nan 0.000 0.432 132 L N -0.862 120.410 121.223 0.081 0.000 2.017 132 L HA -0.118 4.250 4.340 0.047 0.000 0.208 132 L C 2.615 179.643 176.870 0.264 0.000 1.073 132 L CA 1.323 56.209 54.840 0.077 0.000 0.745 132 L CB -1.820 39.952 42.059 -0.478 0.000 0.894 132 L HN 0.449 nan 8.230 nan 0.000 0.432 133 G N 0.151 109.082 108.800 0.217 0.000 2.505 133 G HA2 -0.362 3.626 3.960 0.047 0.000 0.220 133 G HA3 -0.362 3.626 3.960 0.047 0.000 0.220 133 G C 1.490 176.698 174.900 0.514 0.000 1.145 133 G CA 1.031 46.446 45.100 0.525 0.000 0.761 133 G HN 0.307 nan 8.290 nan 0.000 0.571 134 F N 2.429 122.389 119.950 0.016 0.000 2.163 134 F HA 0.141 4.693 4.527 0.042 0.000 0.297 134 F C 2.551 178.393 175.800 0.070 0.000 1.094 134 F CA 1.093 58.839 58.000 -0.423 0.000 1.290 134 F CB -0.644 37.663 39.000 -1.156 0.000 1.017 134 F HN 0.108 nan 8.300 nan 0.000 0.483 135 G N -0.694 108.181 108.800 0.125 0.000 2.469 135 G HA2 -0.387 3.601 3.960 0.047 0.000 0.219 135 G HA3 -0.387 3.601 3.960 0.047 0.000 0.219 135 G C 1.675 176.798 174.900 0.373 0.000 1.150 135 G CA 1.147 46.381 45.100 0.222 0.000 0.763 135 G HN 0.518 nan 8.290 nan 0.000 0.561 136 Y N 1.663 122.214 120.300 0.418 0.000 2.145 136 Y HA -0.116 4.456 4.550 0.037 0.000 0.286 136 Y C 2.956 178.971 175.900 0.191 0.000 1.145 136 Y CA 1.967 60.261 58.100 0.324 0.000 1.148 136 Y CB -0.017 38.692 38.460 0.416 0.000 0.981 136 Y HN -0.004 nan 8.280 nan 0.000 0.507 137 R N 0.146 120.840 120.500 0.322 0.000 2.081 137 R HA -0.136 4.232 4.340 0.047 0.000 0.235 137 R C 2.217 178.536 176.300 0.031 0.000 1.131 137 R CA 1.271 57.496 56.100 0.209 0.000 0.960 137 R CB -1.524 29.010 30.300 0.391 0.000 0.856 137 R HN 0.441 nan 8.270 nan 0.000 0.436 138 L N 0.990 122.106 121.223 -0.178 0.000 1.989 138 L HA -0.107 4.262 4.340 0.047 0.000 0.211 138 L C 2.230 179.128 176.870 0.048 0.000 1.071 138 L CA 2.209 56.958 54.840 -0.151 0.000 0.749 138 L CB -1.029 40.828 42.059 -0.336 0.000 0.890 138 L HN 0.184 nan 8.230 nan 0.000 0.431 139 A N -0.487 122.366 122.820 0.055 0.000 1.873 139 A HA -0.259 4.089 4.320 0.047 0.000 0.218 139 A C 2.406 180.007 177.584 0.028 0.000 1.193 139 A CA 2.300 54.390 52.037 0.088 0.000 0.629 139 A CB -1.175 17.851 19.000 0.044 0.000 0.826 139 A HN 0.540 nan 8.150 nan 0.000 0.447 140 L N -1.659 119.504 121.223 -0.099 0.000 1.989 140 L HA -0.263 4.105 4.340 0.047 0.000 0.211 140 L C 2.675 179.603 176.870 0.098 0.000 1.071 140 L CA 2.417 57.215 54.840 -0.070 0.000 0.749 140 L CB -0.487 41.457 42.059 -0.191 0.000 0.890 140 L HN 0.728 nan 8.230 nan 0.000 0.431 141 H N -1.353 117.737 119.070 0.033 0.000 2.352 141 H HA -0.175 4.404 4.556 0.038 0.000 0.299 141 H C 2.029 177.363 175.328 0.010 0.000 1.097 141 H CA 2.152 58.225 56.048 0.041 0.000 1.311 141 H CB -0.026 29.738 29.762 0.002 0.000 1.377 141 H HN 0.137 nan 8.280 nan 0.000 0.504 142 V N -0.012 119.918 119.914 0.027 0.000 2.453 142 V HA -0.220 3.929 4.120 0.047 0.000 0.247 142 V C 2.013 178.083 176.094 -0.040 0.000 1.048 142 V CA 1.821 64.073 62.300 -0.080 0.000 1.049 142 V CB -0.724 30.986 31.823 -0.187 0.000 0.672 142 V HN 0.531 nan 8.190 nan 0.000 0.457 143 Y N 0.953 121.214 120.300 -0.064 0.000 2.200 143 Y HA -0.226 4.348 4.550 0.040 0.000 0.290 143 Y C 2.632 178.513 175.900 -0.031 0.000 1.137 143 Y CA 1.611 59.684 58.100 -0.045 0.000 1.163 143 Y CB -0.174 38.257 38.460 -0.049 0.000 0.988 143 Y HN 0.200 nan 8.280 nan 0.000 0.518 144 Q N -0.193 119.610 119.800 0.005 0.000 2.248 144 Q HA -0.213 4.155 4.340 0.047 0.000 0.208 144 Q C 0.976 176.891 176.000 -0.142 0.000 0.984 144 Q CA 1.761 57.542 55.803 -0.037 0.000 0.875 144 Q CB -0.606 28.184 28.738 0.087 0.000 0.910 144 Q HN 0.732 nan 8.270 nan 0.000 0.433 145 H N -1.617 117.281 119.070 -0.287 0.000 2.488 145 H HA 0.293 4.873 4.556 0.040 0.000 0.294 145 H C 0.822 176.023 175.328 -0.212 0.000 1.088 145 H CA 0.258 56.166 56.048 -0.233 0.000 1.086 145 H CB 0.723 30.356 29.762 -0.216 0.000 1.569 145 H HN 0.397 nan 8.280 nan 0.000 0.548 146 G N 1.183 109.859 108.800 -0.207 0.000 2.234 146 G HA2 -0.253 3.735 3.960 0.047 0.000 0.235 146 G HA3 -0.253 3.735 3.960 0.047 0.000 0.235 146 G C 0.270 175.074 174.900 -0.159 0.000 0.997 146 G CA -0.412 44.572 45.100 -0.195 0.000 0.623 146 G HN 0.314 nan 8.290 nan 0.000 0.514 147 L N 3.240 124.380 121.223 -0.138 0.000 2.407 147 L HA 0.436 4.804 4.340 0.047 0.000 0.282 147 L C 1.346 178.232 176.870 0.027 0.000 1.110 147 L CA 0.398 55.186 54.840 -0.087 0.000 0.863 147 L CB 0.639 42.572 42.059 -0.210 0.000 1.207 147 L HN 0.464 nan 8.230 nan 0.000 0.454 148 T N -0.597 113.997 114.554 0.067 0.000 2.918 148 T HA 0.487 4.865 4.350 0.047 0.000 0.283 148 T C 1.090 175.892 174.700 0.170 0.000 1.001 148 T CA 0.017 62.215 62.100 0.164 0.000 1.041 148 T CB 1.742 70.677 68.868 0.111 0.000 1.028 148 T HN 0.815 nan 8.240 nan 0.000 0.511 149 G N 0.592 109.487 108.800 0.158 0.000 2.203 149 G HA2 -0.285 3.703 3.960 0.047 0.000 0.263 149 G HA3 -0.285 3.703 3.960 0.047 0.000 0.263 149 G C 0.207 175.181 174.900 0.123 0.000 1.012 149 G CA 0.403 45.564 45.100 0.102 0.000 0.749 149 G HN 0.758 nan 8.290 nan 0.000 0.512 150 F N -0.193 119.751 119.950 -0.011 0.000 2.710 150 F HA 0.297 4.852 4.527 0.048 0.000 0.298 150 F C 2.240 177.984 175.800 -0.093 0.000 1.137 150 F CA 0.310 58.278 58.000 -0.054 0.000 1.444 150 F CB 0.084 39.071 39.000 -0.022 0.000 1.111 150 F HN 0.180 nan 8.300 nan 0.000 0.580 151 L N 0.037 121.258 121.223 -0.003 0.000 2.079 151 L HA -0.164 4.204 4.340 0.047 0.000 0.210 151 L C 2.637 179.430 176.870 -0.130 0.000 1.081 151 L CA 2.049 56.866 54.840 -0.038 0.000 0.752 151 L CB -1.976 40.066 42.059 -0.029 0.000 0.896 151 L HN 0.266 nan 8.230 nan 0.000 0.433 152 G N -1.399 107.294 108.800 -0.178 0.000 2.422 152 G HA2 -0.347 3.641 3.960 0.047 0.000 0.218 152 G HA3 -0.347 3.641 3.960 0.047 0.000 0.218 152 G C 1.563 176.235 174.900 -0.379 0.000 1.146 152 G CA 0.896 45.875 45.100 -0.203 0.000 0.769 152 G HN 0.414 nan 8.290 nan 0.000 0.547 153 Q N -0.091 119.317 119.800 -0.653 0.000 2.083 153 Q HA 0.022 4.390 4.340 0.047 0.000 0.198 153 Q C 2.601 177.762 176.000 -1.398 0.000 0.969 153 Q CA 1.193 56.349 55.803 -1.078 0.000 0.838 153 Q CB -0.277 27.518 28.738 -1.570 0.000 0.900 153 Q HN 0.248 nan 8.270 nan 0.000 0.436 154 V N 0.152 119.429 119.914 -1.062 0.000 2.343 154 V HA -0.265 3.883 4.120 0.047 0.000 0.247 154 V C 2.107 177.854 176.094 -0.578 0.000 1.051 154 V CA 2.158 64.016 62.300 -0.735 0.000 1.036 154 V CB -0.881 30.846 31.823 -0.160 0.000 0.654 154 V HN 0.477 nan 8.190 nan 0.000 0.451 155 T N -0.401 113.951 114.554 -0.338 0.000 2.759 155 T HA -0.219 4.159 4.350 0.047 0.000 0.269 155 T C 2.040 176.581 174.700 -0.266 0.000 1.042 155 T CA 1.488 63.448 62.100 -0.234 0.000 1.140 155 T CB -0.242 68.653 68.868 0.046 0.000 0.864 155 T HN 0.431 nan 8.240 nan 0.000 0.455 156 R N -0.329 119.979 120.500 -0.319 0.000 2.115 156 R HA 0.046 4.414 4.340 0.047 0.000 0.226 156 R C 2.139 178.402 176.300 -0.061 0.000 1.100 156 R CA 0.800 56.785 56.100 -0.190 0.000 0.980 156 R CB -0.260 29.904 30.300 -0.227 0.000 0.875 156 R HN 0.320 nan 8.270 nan 0.000 0.445 157 F N 0.467 120.202 119.950 -0.358 0.000 2.102 157 F HA -0.170 4.384 4.527 0.045 0.000 0.298 157 F C 2.415 177.969 175.800 -0.411 0.000 1.105 157 F CA 0.600 58.310 58.000 -0.484 0.000 1.239 157 F CB -1.126 37.204 39.000 -1.117 0.000 0.991 157 F HN -0.248 nan 8.300 nan 0.000 0.474 158 V N -0.330 119.398 119.914 -0.310 0.000 2.233 158 V HA -0.287 3.861 4.120 0.047 0.000 0.247 158 V C 2.483 178.689 176.094 0.187 0.000 1.050 158 V CA 1.661 63.969 62.300 0.013 0.000 1.010 158 V CB -0.956 30.657 31.823 -0.349 0.000 0.637 158 V HN 0.140 nan 8.190 nan 0.000 0.444 159 V N 0.564 120.527 119.914 0.082 0.000 2.287 159 V HA -0.321 3.827 4.120 0.047 0.000 0.248 159 V C 2.356 178.567 176.094 0.195 0.000 1.053 159 V CA 2.538 64.927 62.300 0.149 0.000 1.027 159 V CB -0.794 31.087 31.823 0.096 0.000 0.646 159 V HN 0.710 nan 8.190 nan 0.000 0.447 160 D N -0.832 119.680 120.400 0.186 0.000 2.123 160 D HA -0.178 4.491 4.640 0.047 0.000 0.196 160 D C 1.072 177.533 176.300 0.269 0.000 0.992 160 D CA 0.714 54.831 54.000 0.195 0.000 0.833 160 D CB -0.133 40.752 40.800 0.141 0.000 0.954 160 D HN 0.334 nan 8.370 nan 0.000 0.455 164 H N -0.545 118.460 119.070 -0.109 0.000 2.524 164 H HA -0.001 4.584 4.556 0.047 0.000 0.282 164 H C 0.796 175.870 175.328 -0.423 0.000 1.016 164 H CA 1.267 57.198 56.048 -0.195 0.000 1.270 164 H CB -0.017 29.678 29.762 -0.111 0.000 1.394 164 H HN 0.322 nan 8.280 nan 0.000 0.568 165 H N -1.928 116.896 119.070 -0.409 0.000 2.486 165 H HA 0.249 4.834 4.556 0.048 0.000 0.284 165 H C 0.465 175.553 175.328 -0.399 0.000 1.103 165 H CA -0.039 55.689 56.048 -0.532 0.000 1.089 165 H CB 0.064 29.154 29.762 -1.121 0.000 1.603 165 H HN 0.206 nan 8.280 nan 0.000 0.557 166 C N 0.343 119.511 119.300 -0.221 0.000 4.320 166 C HA -0.197 4.291 4.460 0.047 0.000 0.281 166 C C 2.095 176.991 174.990 -0.156 0.000 1.432 166 C CA 0.289 59.211 59.018 -0.159 0.000 1.884 166 C CB -2.348 25.317 27.740 -0.125 0.000 1.378 166 C HN 0.602 nan 8.230 nan 0.000 0.771 167 I N 0.675 121.098 120.570 -0.246 0.000 2.252 167 I HA -0.139 4.059 4.170 0.047 0.000 0.245 167 I C 2.679 178.717 176.117 -0.132 0.000 1.102 167 I CA 2.238 63.368 61.300 -0.284 0.000 1.385 167 I CB -1.677 36.097 38.000 -0.376 0.000 1.064 167 I HN 0.528 nan 8.210 nan 0.000 0.414 168 A N 1.112 123.876 122.820 -0.094 0.000 1.902 168 A HA -0.223 4.125 4.320 0.047 0.000 0.217 168 A C 2.578 180.120 177.584 -0.070 0.000 1.181 168 A CA 1.680 53.675 52.037 -0.070 0.000 0.623 168 A CB -0.693 18.304 19.000 -0.005 0.000 0.818 168 A HN 0.358 nan 8.150 nan 0.000 0.443 169 R N -1.871 118.599 120.500 -0.051 0.000 2.081 169 R HA -0.220 4.149 4.340 0.047 0.000 0.235 169 R C 2.027 178.309 176.300 -0.029 0.000 1.131 169 R CA 1.897 57.971 56.100 -0.044 0.000 0.960 169 R CB -0.436 29.837 30.300 -0.043 0.000 0.856 169 R HN 0.702 nan 8.270 nan 0.000 0.436 170 W N 1.187 122.358 121.300 -0.216 0.000 2.354 170 W HA -0.142 4.547 4.660 0.048 0.000 0.315 170 W C 1.804 178.147 176.519 -0.293 0.000 1.206 170 W CA 1.663 58.861 57.345 -0.245 0.000 1.290 170 W CB -0.311 28.973 29.460 -0.294 0.000 1.152 170 W HN 0.017 nan 8.180 nan 0.000 0.489 171 I N 0.668 121.182 120.570 -0.093 0.000 2.208 171 I HA -0.369 3.830 4.170 0.047 0.000 0.245 171 I C 2.582 178.547 176.117 -0.254 0.000 1.097 171 I CA 1.497 62.605 61.300 -0.319 0.000 1.363 171 I CB -1.113 36.585 38.000 -0.503 0.000 1.051 171 I HN 0.129 nan 8.210 nan 0.000 0.413 172 A N 0.225 122.935 122.820 -0.183 0.000 1.865 172 A HA -0.297 4.051 4.320 0.047 0.000 0.217 172 A C 2.230 179.725 177.584 -0.150 0.000 1.191 172 A CA 1.762 53.726 52.037 -0.121 0.000 0.623 172 A CB -0.821 18.131 19.000 -0.080 0.000 0.826 172 A HN 0.454 nan 8.150 nan 0.000 0.444 173 Q N -1.093 118.585 119.800 -0.204 0.000 2.217 173 Q HA -0.193 4.176 4.340 0.047 0.000 0.209 173 Q C 1.626 177.467 176.000 -0.265 0.000 0.988 173 Q CA 1.367 57.031 55.803 -0.231 0.000 0.878 173 Q CB -0.118 28.441 28.738 -0.299 0.000 0.909 173 Q HN 0.415 nan 8.270 nan 0.000 0.424 174 R N -1.209 119.083 120.500 -0.347 0.000 2.334 174 R HA 0.101 4.469 4.340 0.047 0.000 0.220 174 R C 0.978 177.237 176.300 -0.069 0.000 0.917 174 R CA 0.787 56.735 56.100 -0.254 0.000 1.073 174 R CB 0.754 30.837 30.300 -0.362 0.000 1.056 174 R HN 0.420 nan 8.270 nan 0.000 0.506 175 G N -0.017 108.746 108.800 -0.060 0.000 2.163 175 G HA2 -0.168 3.820 3.960 0.047 0.000 0.213 175 G HA3 -0.168 3.820 3.960 0.047 0.000 0.213 175 G C 0.464 175.387 174.900 0.039 0.000 0.991 175 G CA 0.130 45.227 45.100 -0.004 0.000 0.653 175 G HN 0.726 nan 8.290 nan 0.000 0.518 176 G N -2.054 106.764 108.800 0.031 0.000 2.710 176 G HA2 -0.070 3.919 3.960 0.047 0.000 0.668 176 G HA3 -0.070 3.919 3.960 0.047 0.000 0.668 176 G C 0.642 175.657 174.900 0.191 0.000 1.320 176 G CA 0.385 45.525 45.100 0.066 0.000 0.860 176 G HN 0.945 nan 8.290 nan 0.000 0.538 177 W N -0.367 121.071 121.300 0.231 0.000 2.325 177 W HA -0.064 4.624 4.660 0.047 0.000 0.299 177 W C 2.703 179.307 176.519 0.142 0.000 1.215 177 W CA 1.606 59.111 57.345 0.266 0.000 1.244 177 W CB -0.384 29.202 29.460 0.209 0.000 1.140 177 W HN 0.487 nan 8.180 nan 0.000 0.523 178 V N 0.437 120.546 119.914 0.324 0.000 2.568 178 V HA -0.309 3.839 4.120 0.047 0.000 0.253 178 V C 2.281 178.421 176.094 0.078 0.000 1.072 178 V CA 1.567 63.968 62.300 0.169 0.000 1.084 178 V CB -1.793 30.101 31.823 0.117 0.000 0.676 178 V HN 0.273 nan 8.190 nan 0.000 0.469 179 A N 0.467 123.337 122.820 0.084 0.000 2.024 179 A HA -0.106 4.243 4.320 0.047 0.000 0.220 179 A C 2.373 179.793 177.584 -0.272 0.000 1.164 179 A CA 1.900 53.927 52.037 -0.017 0.000 0.643 179 A CB -0.593 18.486 19.000 0.132 0.000 0.806 179 A HN 0.647 nan 8.150 nan 0.000 0.451 180 A N -0.514 122.091 122.820 -0.358 0.000 2.119 180 A HA 0.111 4.459 4.320 0.047 0.000 0.217 180 A C 1.962 179.401 177.584 -0.243 0.000 1.153 180 A CA 1.013 52.719 52.037 -0.551 0.000 0.692 180 A CB -0.471 18.372 19.000 -0.261 0.000 0.799 180 A HN 0.490 nan 8.150 nan 0.000 0.458 181 L N -0.132 121.022 121.223 -0.115 0.000 2.265 181 L HA -0.139 4.229 4.340 0.047 0.000 0.215 181 L C 1.251 178.070 176.870 -0.085 0.000 1.117 181 L CA 0.747 55.547 54.840 -0.068 0.000 0.782 181 L CB -0.411 41.633 42.059 -0.025 0.000 0.914 181 L HN 0.389 nan 8.230 nan 0.000 0.441 182 N N -0.316 118.314 118.700 -0.118 0.000 2.383 182 N HA 0.050 4.818 4.740 0.047 0.000 0.192 182 N C 1.655 177.098 175.510 -0.112 0.000 1.141 182 N CA 0.404 53.397 53.050 -0.095 0.000 0.851 182 N CB 0.372 38.812 38.487 -0.077 0.000 0.976 182 N HN 0.382 nan 8.380 nan 0.000 0.465 183 L N -0.520 120.607 121.223 -0.160 0.000 2.131 183 L HA 0.099 4.467 4.340 0.047 0.000 0.206 183 L C 1.440 178.278 176.870 -0.053 0.000 1.087 183 L CA 0.553 55.315 54.840 -0.129 0.000 0.767 183 L CB -0.394 41.555 42.059 -0.183 0.000 0.917 183 L HN 0.081 nan 8.230 nan 0.000 0.441 184 G N 0.000 108.771 108.800 -0.048 0.000 5.446 184 G HA2 0.000 3.988 3.960 0.047 0.000 0.244 184 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 184 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925