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 1ggl_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPNLTGYYRF VSQKNMEDYL QALNISLAVR KIALLLKPDK EIEHQGNHMT DATA SEQUENCE VRTLSTFRNY TVQFDVGVEF EEDLRSVDGR KCQTIVTWEE EHLVCVQKGE DATA SEQUENCE VPNRGWRHWL EGEMLYLELT ARDAVCEQVF RKVH 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.516 177.300 0.360 0.000 1.155 1 P CA 0.000 63.355 63.100 0.425 0.000 0.800 1 P CB 0.000 32.402 31.700 1.170 0.000 0.726 2 P HA 0.229 nan 4.420 nan 0.000 0.272 2 P C -0.505 176.744 177.300 -0.085 0.000 1.230 2 P CA -0.235 62.963 63.100 0.163 0.000 0.788 2 P CB 0.783 32.596 31.700 0.189 0.000 0.949 3 N N 0.782 119.353 118.700 -0.215 0.000 2.663 3 N HA 0.102 4.839 4.740 -0.005 0.000 0.250 3 N C 0.789 176.054 175.510 -0.408 0.000 1.129 3 N CA -0.376 52.380 53.050 -0.489 0.000 0.995 3 N CB -0.294 38.078 38.487 -0.191 0.000 1.324 3 N HN 0.269 nan 8.380 nan 0.000 0.512 4 L N 1.360 122.238 121.223 -0.575 0.000 2.642 4 L HA -0.060 4.277 4.340 -0.005 0.000 0.236 4 L C 0.794 177.654 176.870 -0.016 0.000 1.169 4 L CA 0.762 55.519 54.840 -0.139 0.000 0.851 4 L CB -0.949 41.078 42.059 -0.054 0.000 0.968 4 L HN 0.399 nan 8.230 nan 0.000 0.453 5 T N 0.396 114.896 114.554 -0.090 0.000 2.933 5 T HA 0.408 4.755 4.350 -0.005 0.000 0.306 5 T C 0.673 175.279 174.700 -0.156 0.000 1.045 5 T CA 0.718 62.776 62.100 -0.070 0.000 1.143 5 T CB 0.445 69.266 68.868 -0.079 0.000 1.003 5 T HN 0.588 nan 8.240 nan 0.000 0.540 6 G N 1.270 109.914 108.800 -0.261 0.000 2.357 6 G HA2 0.270 4.227 3.960 -0.005 0.000 0.289 6 G HA3 0.270 4.227 3.960 -0.005 0.000 0.289 6 G C -2.273 172.420 174.900 -0.344 0.000 1.302 6 G CA -1.056 43.716 45.100 -0.547 0.000 0.936 6 G HN 0.669 nan 8.290 nan 0.000 0.513 7 Y N 0.428 120.463 120.300 -0.441 0.000 2.350 7 Y HA 0.757 5.304 4.550 -0.004 0.000 0.338 7 Y C -1.301 174.483 175.900 -0.193 0.000 0.961 7 Y CA -1.416 56.651 58.100 -0.055 0.000 1.100 7 Y CB 1.482 40.101 38.460 0.265 0.000 1.179 7 Y HN 0.555 nan 8.280 nan 0.000 0.454 8 Y N 5.194 125.466 120.300 -0.048 0.000 2.328 8 Y HA 0.506 5.053 4.550 -0.004 0.000 0.336 8 Y C 0.201 176.206 175.900 0.176 0.000 0.960 8 Y CA -1.015 57.128 58.100 0.073 0.000 1.134 8 Y CB 1.233 39.668 38.460 -0.042 0.000 1.166 8 Y HN 0.528 nan 8.280 nan 0.000 0.464 9 R N 2.643 123.395 120.500 0.420 0.000 2.490 9 R HA 0.288 4.625 4.340 -0.005 0.000 0.278 9 R C -0.490 176.011 176.300 0.336 0.000 1.069 9 R CA -0.605 55.728 56.100 0.390 0.000 1.080 9 R CB 0.478 30.958 30.300 0.301 0.000 1.030 9 R HN 0.673 nan 8.270 nan 0.000 0.491 10 F N 3.831 123.841 119.950 0.099 0.000 2.595 10 F HA -0.023 4.501 4.527 -0.005 0.000 0.359 10 F C 0.364 176.043 175.800 -0.202 0.000 1.147 10 F CA 0.572 58.460 58.000 -0.186 0.000 1.341 10 F CB 0.792 39.718 39.000 -0.123 0.000 1.104 10 F HN 0.273 nan 8.300 nan 0.000 0.603 11 V N 1.638 120.883 119.914 -1.115 0.000 3.165 11 V HA 0.216 4.333 4.120 -0.005 0.000 0.231 11 V C -0.225 175.363 176.094 -0.843 0.000 1.365 11 V CA 0.786 62.660 62.300 -0.711 0.000 1.286 11 V CB 0.286 31.814 31.823 -0.492 0.000 1.081 11 V HN 0.912 nan 8.190 nan 0.000 0.477 12 S N 0.408 115.368 115.700 -1.232 0.000 2.611 12 S HA 0.657 5.124 4.470 -0.005 0.000 0.270 12 S C -1.562 172.649 174.600 -0.648 0.000 1.131 12 S CA -0.467 57.287 58.200 -0.745 0.000 0.826 12 S CB 2.121 65.080 63.200 -0.401 0.000 1.095 12 S HN 0.665 nan 8.310 nan 0.000 0.461 13 Q N 0.116 119.764 119.800 -0.252 0.000 2.578 13 Q HA 0.697 5.034 4.340 -0.005 0.000 0.284 13 Q C -2.323 173.663 176.000 -0.023 0.000 0.960 13 Q CA -1.175 54.564 55.803 -0.107 0.000 0.809 13 Q CB 1.709 30.474 28.738 0.045 0.000 1.462 13 Q HN 0.977 nan 8.270 nan 0.000 0.392 14 K N 0.905 121.304 120.400 -0.002 0.000 2.550 14 K HA 0.546 4.864 4.320 -0.005 0.000 0.252 14 K C -0.963 175.663 176.600 0.043 0.000 0.943 14 K CA -0.566 55.734 56.287 0.022 0.000 0.806 14 K CB 1.260 33.769 32.500 0.014 0.000 1.289 14 K HN 0.895 nan 8.250 nan 0.000 0.435 15 N N 0.745 119.477 118.700 0.054 0.000 2.926 15 N HA -0.189 4.548 4.740 -0.005 0.000 0.249 15 N C 0.402 175.973 175.510 0.103 0.000 1.100 15 N CA 0.831 53.924 53.050 0.071 0.000 0.777 15 N CB -0.885 37.645 38.487 0.073 0.000 1.112 15 N HN 0.833 nan 8.380 nan 0.000 0.552 16 M N 0.518 120.178 119.600 0.100 0.000 2.149 16 M HA -0.071 4.406 4.480 -0.005 0.000 0.261 16 M C 1.800 178.189 176.300 0.148 0.000 1.064 16 M CA 2.016 57.400 55.300 0.141 0.000 1.102 16 M CB -0.070 32.597 32.600 0.111 0.000 1.369 16 M HN 0.264 nan 8.290 nan 0.000 0.408 17 E N 0.379 120.636 120.200 0.096 0.000 2.077 17 E HA -0.204 4.144 4.350 -0.005 0.000 0.193 17 E C 1.334 177.976 176.600 0.069 0.000 0.989 17 E CA 2.086 58.528 56.400 0.069 0.000 0.800 17 E CB -0.229 29.498 29.700 0.046 0.000 0.746 17 E HN 0.646 nan 8.360 nan 0.000 0.452 18 D N -1.193 119.259 120.400 0.088 0.000 2.219 18 D HA -0.134 4.503 4.640 -0.005 0.000 0.205 18 D C 1.321 177.682 176.300 0.102 0.000 0.970 18 D CA 0.771 54.821 54.000 0.082 0.000 0.851 18 D CB -0.223 40.629 40.800 0.087 0.000 0.943 18 D HN 0.279 nan 8.370 nan 0.000 0.488 19 Y N 1.124 121.446 120.300 0.037 0.000 2.153 19 Y HA 0.017 4.567 4.550 -0.000 0.000 0.289 19 Y C 1.784 177.705 175.900 0.035 0.000 1.119 19 Y CA 1.148 59.273 58.100 0.042 0.000 1.116 19 Y CB -0.432 38.059 38.460 0.052 0.000 1.004 19 Y HN -0.119 nan 8.280 nan 0.000 0.501 20 L N 0.537 121.670 121.223 -0.150 0.000 2.353 20 L HA -0.203 4.134 4.340 -0.005 0.000 0.220 20 L C 2.424 179.213 176.870 -0.134 0.000 1.133 20 L CA 1.592 56.324 54.840 -0.180 0.000 0.798 20 L CB -0.491 41.563 42.059 -0.008 0.000 0.922 20 L HN 0.392 nan 8.230 nan 0.000 0.445 21 Q N -0.021 119.727 119.800 -0.087 0.000 2.354 21 Q HA -0.039 4.299 4.340 -0.005 0.000 0.203 21 Q C 2.198 178.154 176.000 -0.074 0.000 0.933 21 Q CA 0.848 56.617 55.803 -0.056 0.000 0.901 21 Q CB 0.207 28.935 28.738 -0.018 0.000 1.007 21 Q HN 0.480 nan 8.270 nan 0.000 0.495 22 A N 0.358 123.111 122.820 -0.112 0.000 2.067 22 A HA 0.027 4.344 4.320 -0.005 0.000 0.217 22 A C 1.562 179.065 177.584 -0.134 0.000 1.156 22 A CA 0.508 52.484 52.037 -0.101 0.000 0.683 22 A CB -0.082 18.867 19.000 -0.086 0.000 0.808 22 A HN 0.395 nan 8.150 nan 0.000 0.455 23 L N -0.518 120.581 121.223 -0.206 0.000 2.653 23 L HA 0.106 4.444 4.340 -0.005 0.000 0.231 23 L C -0.405 176.397 176.870 -0.112 0.000 1.153 23 L CA -0.195 54.537 54.840 -0.180 0.000 0.933 23 L CB -0.715 41.183 42.059 -0.267 0.000 1.175 23 L HN 0.470 nan 8.230 nan 0.000 0.473 24 N N 0.509 119.157 118.700 -0.088 0.000 2.688 24 N HA -0.211 4.526 4.740 -0.005 0.000 0.258 24 N C -0.517 174.965 175.510 -0.047 0.000 1.016 24 N CA 0.518 53.535 53.050 -0.055 0.000 0.747 24 N CB -1.502 36.960 38.487 -0.042 0.000 0.895 24 N HN 0.339 nan 8.380 nan 0.000 0.543 25 I N 0.202 120.742 120.570 -0.050 0.000 2.385 25 I HA 0.149 4.316 4.170 -0.005 0.000 0.294 25 I C 0.743 176.856 176.117 -0.007 0.000 0.988 25 I CA -0.678 60.605 61.300 -0.029 0.000 1.265 25 I CB 1.215 39.197 38.000 -0.030 0.000 1.388 25 I HN 0.202 nan 8.210 nan 0.000 0.480 26 S N 5.151 120.854 115.700 0.005 0.000 2.536 26 S HA -0.111 4.356 4.470 -0.005 0.000 0.294 26 S C 1.200 175.812 174.600 0.020 0.000 1.289 26 S CA -0.295 57.914 58.200 0.015 0.000 1.035 26 S CB 0.257 63.474 63.200 0.027 0.000 0.783 26 S HN 0.511 nan 8.310 nan 0.000 0.497 27 L N 2.244 123.476 121.223 0.015 0.000 2.005 27 L HA 0.068 4.405 4.340 -0.005 0.000 0.207 27 L C 2.400 179.280 176.870 0.017 0.000 1.072 27 L CA 1.943 56.791 54.840 0.013 0.000 0.744 27 L CB -1.663 40.401 42.059 0.008 0.000 0.895 27 L HN 0.675 nan 8.230 nan 0.000 0.433 28 A N 0.251 123.084 122.820 0.022 0.000 1.908 28 A HA -0.109 4.208 4.320 -0.005 0.000 0.218 28 A C 2.339 179.945 177.584 0.037 0.000 1.181 28 A CA 2.241 54.292 52.037 0.023 0.000 0.627 28 A CB -1.246 17.772 19.000 0.030 0.000 0.818 28 A HN 0.302 nan 8.150 nan 0.000 0.445 29 V N -0.598 119.363 119.914 0.079 0.000 2.809 29 V HA -0.149 3.968 4.120 -0.005 0.000 0.256 29 V C 2.495 178.652 176.094 0.106 0.000 1.080 29 V CA 1.998 64.393 62.300 0.157 0.000 1.102 29 V CB -0.772 31.156 31.823 0.175 0.000 0.705 29 V HN 0.566 nan 8.190 nan 0.000 0.475 30 R N -0.276 120.256 120.500 0.054 0.000 2.193 30 R HA -0.011 4.326 4.340 -0.005 0.000 0.213 30 R C 2.172 178.477 176.300 0.008 0.000 1.055 30 R CA 0.600 56.722 56.100 0.037 0.000 0.995 30 R CB 0.094 30.409 30.300 0.024 0.000 0.893 30 R HN 0.275 nan 8.270 nan 0.000 0.459 31 K N 0.316 120.708 120.400 -0.014 0.000 2.262 31 K HA -0.020 4.298 4.320 -0.005 0.000 0.200 31 K C 1.696 178.244 176.600 -0.086 0.000 1.049 31 K CA 0.725 56.989 56.287 -0.038 0.000 0.979 31 K CB 0.207 32.687 32.500 -0.033 0.000 0.773 31 K HN 0.284 nan 8.250 nan 0.000 0.474 32 I N -2.682 117.798 120.570 -0.149 0.000 3.883 32 I HA 0.218 4.385 4.170 -0.005 0.000 0.326 32 I C 1.605 177.528 176.117 -0.323 0.000 1.283 32 I CA 0.414 61.547 61.300 -0.278 0.000 1.161 32 I CB 0.182 37.919 38.000 -0.439 0.000 1.012 32 I HN -0.146 nan 8.210 nan 0.000 0.421 33 A N 1.320 124.040 122.820 -0.168 0.000 1.975 33 A HA 0.184 4.501 4.320 -0.005 0.000 0.215 33 A C 2.107 179.660 177.584 -0.052 0.000 1.170 33 A CA 1.076 53.079 52.037 -0.057 0.000 0.656 33 A CB -0.751 18.295 19.000 0.076 0.000 0.821 33 A HN 0.511 nan 8.150 nan 0.000 0.449 34 L N -0.665 120.528 121.223 -0.050 0.000 2.141 34 L HA -0.066 4.271 4.340 -0.005 0.000 0.209 34 L C 1.905 178.732 176.870 -0.073 0.000 1.094 34 L CA 0.712 55.531 54.840 -0.035 0.000 0.763 34 L CB -0.474 41.572 42.059 -0.021 0.000 0.908 34 L HN 0.280 nan 8.230 nan 0.000 0.437 35 L N 0.078 121.235 121.223 -0.110 0.000 2.627 35 L HA 0.078 4.416 4.340 -0.005 0.000 0.233 35 L C 0.600 177.371 176.870 -0.164 0.000 1.144 35 L CA -0.091 54.672 54.840 -0.128 0.000 0.892 35 L CB -0.121 41.858 42.059 -0.134 0.000 1.039 35 L HN 0.200 nan 8.230 nan 0.000 0.442 36 L N -0.342 120.775 121.223 -0.177 0.000 2.421 36 L HA 0.264 4.601 4.340 -0.005 0.000 0.263 36 L C 0.123 176.752 176.870 -0.402 0.000 1.122 36 L CA -0.344 54.372 54.840 -0.206 0.000 0.804 36 L CB 0.720 42.711 42.059 -0.113 0.000 1.150 36 L HN -0.156 nan 8.230 nan 0.000 0.457 37 K N 1.934 122.042 120.400 -0.486 0.000 3.098 37 K HA 0.287 4.604 4.320 -0.005 0.000 0.170 37 K C -2.457 173.829 176.600 -0.524 0.000 1.106 37 K CA -1.362 54.330 56.287 -0.992 0.000 0.864 37 K CB 0.542 32.659 32.500 -0.638 0.000 1.047 37 K HN 0.190 nan 8.250 nan 0.000 0.609 38 P HA 0.129 nan 4.420 nan 0.000 0.269 38 P C -0.702 176.763 177.300 0.275 0.000 1.209 38 P CA -0.082 63.044 63.100 0.044 0.000 0.776 38 P CB 1.189 32.959 31.700 0.118 0.000 0.876 39 D N 0.756 121.273 120.400 0.196 0.000 2.423 39 D HA 0.436 5.073 4.640 -0.005 0.000 0.235 39 D C -0.409 175.835 176.300 -0.093 0.000 1.011 39 D CA -0.460 53.627 54.000 0.146 0.000 0.963 39 D CB 1.206 41.966 40.800 -0.065 0.000 1.349 39 D HN 0.111 nan 8.370 nan 0.000 0.508 40 K N 1.193 121.412 120.400 -0.301 0.000 2.324 40 K HA 0.431 4.748 4.320 -0.005 0.000 0.253 40 K C -1.072 175.332 176.600 -0.327 0.000 0.932 40 K CA -0.611 55.449 56.287 -0.378 0.000 0.799 40 K CB 2.235 34.350 32.500 -0.642 0.000 1.154 40 K HN 0.456 nan 8.250 nan 0.000 0.425 41 E N 3.743 123.813 120.200 -0.216 0.000 2.218 41 E HA 0.407 4.755 4.350 -0.005 0.000 0.263 41 E C -1.150 175.413 176.600 -0.061 0.000 0.879 41 E CA -0.508 55.846 56.400 -0.076 0.000 0.762 41 E CB 1.195 30.910 29.700 0.025 0.000 1.166 41 E HN 0.485 nan 8.360 nan 0.000 0.415 42 I N 3.752 124.306 120.570 -0.027 0.000 2.436 42 I HA 0.243 4.410 4.170 -0.005 0.000 0.289 42 I C -0.515 175.577 176.117 -0.042 0.000 1.010 42 I CA -0.572 60.697 61.300 -0.052 0.000 1.098 42 I CB 1.969 39.950 38.000 -0.032 0.000 1.266 42 I HN 0.532 nan 8.210 nan 0.000 0.434 43 E N 6.302 126.472 120.200 -0.050 0.000 2.114 43 E HA 0.265 4.612 4.350 -0.005 0.000 0.266 43 E C -1.227 175.369 176.600 -0.007 0.000 0.896 43 E CA -0.566 55.821 56.400 -0.022 0.000 0.750 43 E CB 0.909 30.596 29.700 -0.020 0.000 1.121 43 E HN 0.604 nan 8.360 nan 0.000 0.413 44 H N 4.013 123.028 119.070 -0.092 0.000 2.646 44 H HA 0.260 4.813 4.556 -0.005 0.000 0.328 44 H C -1.017 174.277 175.328 -0.057 0.000 0.998 44 H CA -0.690 55.297 56.048 -0.102 0.000 1.225 44 H CB 0.863 30.557 29.762 -0.113 0.000 1.457 44 H HN 0.310 nan 8.280 nan 0.000 0.505 45 Q N 4.599 124.431 119.800 0.054 0.000 2.798 45 Q HA 0.202 4.539 4.340 -0.005 0.000 0.250 45 Q C 0.109 176.126 176.000 0.028 0.000 1.006 45 Q CA -0.157 55.700 55.803 0.090 0.000 0.759 45 Q CB 1.408 30.164 28.738 0.031 0.000 1.201 45 Q HN 1.114 nan 8.270 nan 0.000 0.486 46 G N 4.022 112.886 108.800 0.107 0.000 2.072 46 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.242 46 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.242 46 G C 0.692 175.589 174.900 -0.005 0.000 0.694 46 G CA 1.402 46.545 45.100 0.072 0.000 1.084 46 G HN 0.884 nan 8.290 nan 0.000 0.350 47 N N -0.472 118.170 118.700 -0.097 0.000 2.965 47 N HA -0.196 4.542 4.740 -0.005 0.000 0.158 47 N C -0.416 175.053 175.510 -0.067 0.000 1.346 47 N CA 1.040 54.057 53.050 -0.055 0.000 1.503 47 N CB -1.238 37.256 38.487 0.012 0.000 1.060 47 N HN 0.933 nan 8.380 nan 0.000 0.668 48 H N 1.119 120.037 119.070 -0.253 0.000 2.768 48 H HA 0.713 5.266 4.556 -0.004 0.000 0.371 48 H C -0.784 174.273 175.328 -0.452 0.000 1.151 48 H CA -0.194 55.678 56.048 -0.293 0.000 1.165 48 H CB 1.453 31.086 29.762 -0.215 0.000 1.722 48 H HN 0.200 nan 8.280 nan 0.000 0.543 49 M N 2.356 121.311 119.600 -1.074 0.000 2.520 49 M HA 0.243 4.720 4.480 -0.005 0.000 0.283 49 M C -1.124 174.571 176.300 -1.008 0.000 1.237 49 M CA -0.754 53.999 55.300 -0.911 0.000 0.885 49 M CB 2.814 34.868 32.600 -0.911 0.000 1.727 49 M HN 0.477 nan 8.290 nan 0.000 0.468 50 T N 1.573 115.802 114.554 -0.540 0.000 2.841 50 T HA 0.608 4.955 4.350 -0.005 0.000 0.285 50 T C -0.867 173.666 174.700 -0.279 0.000 0.991 50 T CA -0.615 61.259 62.100 -0.377 0.000 0.966 50 T CB 1.860 70.617 68.868 -0.185 0.000 0.962 50 T HN 0.392 nan 8.240 nan 0.000 0.438 51 V N 4.249 124.026 119.914 -0.229 0.000 2.349 51 V HA 0.437 4.554 4.120 -0.005 0.000 0.284 51 V C 0.023 176.037 176.094 -0.134 0.000 1.014 51 V CA -0.860 61.350 62.300 -0.150 0.000 0.826 51 V CB 1.210 32.993 31.823 -0.067 0.000 1.009 51 V HN 0.709 nan 8.190 nan 0.000 0.431 52 R N 2.549 122.972 120.500 -0.128 0.000 2.312 52 R HA 0.664 5.001 4.340 -0.005 0.000 0.311 52 R C -0.427 175.814 176.300 -0.098 0.000 1.004 52 R CA -0.349 55.688 56.100 -0.105 0.000 0.902 52 R CB 1.645 31.904 30.300 -0.068 0.000 1.073 52 R HN 0.605 nan 8.270 nan 0.000 0.457 53 T N 4.793 119.322 114.554 -0.041 0.000 2.792 53 T HA 0.472 4.819 4.350 -0.005 0.000 0.280 53 T C -0.704 174.021 174.700 0.043 0.000 0.990 53 T CA -0.707 61.396 62.100 0.006 0.000 0.960 53 T CB 0.735 69.653 68.868 0.083 0.000 0.939 53 T HN 0.301 nan 8.240 nan 0.000 0.439 54 L N 2.624 123.871 121.223 0.040 0.000 2.406 54 L HA 0.819 5.156 4.340 -0.005 0.000 0.272 54 L C 0.189 177.106 176.870 0.078 0.000 0.980 54 L CA -0.828 54.050 54.840 0.064 0.000 0.831 54 L CB 1.760 43.857 42.059 0.064 0.000 1.253 54 L HN 0.676 nan 8.230 nan 0.000 0.406 55 S N 0.001 115.756 115.700 0.092 0.000 2.740 55 S HA 0.597 5.064 4.470 -0.005 0.000 0.300 55 S C -0.276 174.390 174.600 0.109 0.000 1.147 55 S CA -0.727 57.528 58.200 0.093 0.000 0.871 55 S CB 2.005 65.281 63.200 0.126 0.000 1.173 55 S HN 0.461 nan 8.310 nan 0.000 0.510 56 T N 1.526 116.144 114.554 0.105 0.000 3.400 56 T HA 0.555 4.902 4.350 -0.005 0.000 0.362 56 T C -0.977 173.837 174.700 0.192 0.000 1.823 56 T CA -0.357 61.807 62.100 0.107 0.000 1.374 56 T CB -1.277 67.623 68.868 0.053 0.000 1.130 56 T HN 0.567 nan 8.240 nan 0.000 0.744 57 F N 2.088 122.044 119.950 0.010 0.000 1.873 57 F HA 0.524 5.048 4.527 -0.006 0.000 0.231 57 F C -0.062 175.750 175.800 0.020 0.000 1.272 57 F CA -0.271 57.734 58.000 0.009 0.000 1.232 57 F CB 0.248 39.250 39.000 0.004 0.000 2.041 57 F HN 0.166 nan 8.300 nan 0.000 0.116 58 R N 0.819 121.319 120.500 0.001 0.000 3.139 58 R HA 0.583 4.920 4.340 -0.005 0.000 0.218 58 R C -1.511 174.813 176.300 0.041 0.000 1.637 58 R CA -0.262 55.775 56.100 -0.104 0.000 0.971 58 R CB 0.372 30.523 30.300 -0.248 0.000 2.211 58 R HN 0.478 nan 8.270 nan 0.000 0.535 59 N N -0.695 118.038 118.700 0.056 0.000 4.251 59 N HA 0.094 4.831 4.740 -0.005 0.000 0.189 59 N C -2.259 173.339 175.510 0.147 0.000 1.037 59 N CA -0.487 52.620 53.050 0.095 0.000 1.139 59 N CB 0.277 38.805 38.487 0.069 0.000 1.614 59 N HN 0.411 nan 8.380 nan 0.000 0.802 60 Y N 2.145 122.451 120.300 0.010 0.000 2.442 60 Y HA 0.714 5.263 4.550 -0.002 0.000 0.344 60 Y C -1.134 174.776 175.900 0.018 0.000 0.976 60 Y CA -0.217 57.892 58.100 0.015 0.000 1.040 60 Y CB 1.977 40.451 38.460 0.023 0.000 1.228 60 Y HN 0.474 nan 8.280 nan 0.000 0.451 61 T N 5.616 119.775 114.554 -0.659 0.000 2.885 61 T HA 0.654 5.001 4.350 -0.005 0.000 0.285 61 T C -1.536 172.739 174.700 -0.708 0.000 1.019 61 T CA -0.730 61.043 62.100 -0.544 0.000 1.010 61 T CB 1.682 70.394 68.868 -0.259 0.000 1.022 61 T HN 0.547 nan 8.240 nan 0.000 0.466 62 V N 1.813 121.512 119.914 -0.359 0.000 2.888 62 V HA 0.582 4.699 4.120 -0.005 0.000 0.309 62 V C -1.569 174.454 176.094 -0.118 0.000 1.114 62 V CA -0.534 61.684 62.300 -0.136 0.000 0.940 62 V CB 2.239 34.152 31.823 0.150 0.000 1.021 62 V HN 0.914 nan 8.190 nan 0.000 0.426 63 Q N 3.893 123.604 119.800 -0.148 0.000 2.394 63 Q HA 0.823 5.160 4.340 -0.005 0.000 0.273 63 Q C -1.650 174.053 176.000 -0.494 0.000 1.089 63 Q CA -0.561 55.018 55.803 -0.373 0.000 0.812 63 Q CB 2.747 31.343 28.738 -0.237 0.000 1.353 63 Q HN 0.749 nan 8.270 nan 0.000 0.438 64 F N -1.641 117.934 119.950 -0.625 0.000 2.900 64 F HA 0.526 5.051 4.527 -0.004 0.000 0.321 64 F C -1.900 173.576 175.800 -0.541 0.000 1.160 64 F CA -1.259 56.332 58.000 -0.682 0.000 0.890 64 F CB 1.094 39.686 39.000 -0.681 0.000 1.334 64 F HN 0.288 nan 8.300 nan 0.000 0.459 65 D N 1.515 121.958 120.400 0.072 0.000 2.593 65 D HA 0.512 5.150 4.640 -0.005 0.000 0.251 65 D C -0.648 175.757 176.300 0.175 0.000 1.140 65 D CA -0.349 53.708 54.000 0.095 0.000 0.855 65 D CB 2.225 43.081 40.800 0.094 0.000 1.267 65 D HN 0.789 nan 8.370 nan 0.000 0.532 66 V N 1.027 121.033 119.914 0.153 0.000 2.788 66 V HA 0.470 4.588 4.120 -0.005 0.000 0.307 66 V C 1.458 177.590 176.094 0.063 0.000 1.069 66 V CA 0.270 62.621 62.300 0.085 0.000 1.173 66 V CB 0.523 32.376 31.823 0.050 0.000 0.925 66 V HN 0.874 nan 8.190 nan 0.000 0.492 67 G N 2.202 111.024 108.800 0.037 0.000 2.155 67 G HA2 -0.154 3.804 3.960 -0.005 0.000 0.257 67 G HA3 -0.154 3.804 3.960 -0.005 0.000 0.257 67 G C -0.051 174.880 174.900 0.051 0.000 0.983 67 G CA 0.061 45.183 45.100 0.037 0.000 0.676 67 G HN 1.622 nan 8.290 nan 0.000 0.528 68 V N 0.551 120.515 119.914 0.084 0.000 2.482 68 V HA 0.426 4.543 4.120 -0.005 0.000 0.295 68 V C 0.342 176.549 176.094 0.189 0.000 1.026 68 V CA -0.907 61.460 62.300 0.111 0.000 0.856 68 V CB 1.794 33.684 31.823 0.111 0.000 1.001 68 V HN 0.447 nan 8.190 nan 0.000 0.424 69 E N 4.643 124.915 120.200 0.120 0.000 2.392 69 E HA 0.415 4.762 4.350 -0.005 0.000 0.264 69 E C -1.209 175.512 176.600 0.201 0.000 1.024 69 E CA -0.151 56.298 56.400 0.083 0.000 0.903 69 E CB 0.753 30.449 29.700 -0.006 0.000 0.963 69 E HN 0.575 nan 8.360 nan 0.000 0.432 70 F N 0.492 120.445 119.950 0.005 0.000 2.645 70 F HA 0.361 4.886 4.527 -0.003 0.000 0.310 70 F C -0.977 174.840 175.800 0.029 0.000 1.102 70 F CA -1.280 56.737 58.000 0.028 0.000 0.952 70 F CB 0.975 40.009 39.000 0.057 0.000 1.326 70 F HN 0.338 nan 8.300 nan 0.000 0.456 71 E N 1.964 122.219 120.200 0.091 0.000 2.180 71 E HA 0.124 4.471 4.350 -0.005 0.000 0.283 71 E C -1.001 175.672 176.600 0.122 0.000 1.061 71 E CA -0.256 56.146 56.400 0.002 0.000 0.861 71 E CB 0.796 30.528 29.700 0.054 0.000 1.056 71 E HN 0.782 nan 8.360 nan 0.000 0.407 72 E N 4.513 124.702 120.200 -0.019 0.000 2.167 72 E HA 0.044 4.391 4.350 -0.005 0.000 0.284 72 E C -1.025 175.681 176.600 0.176 0.000 1.016 72 E CA -0.726 55.789 56.400 0.192 0.000 0.817 72 E CB 0.831 30.609 29.700 0.129 0.000 1.080 72 E HN 0.383 nan 8.360 nan 0.000 0.397 73 D N 4.913 125.452 120.400 0.232 0.000 2.352 73 D HA 0.087 4.724 4.640 -0.005 0.000 0.245 73 D C -0.260 176.181 176.300 0.235 0.000 1.224 73 D CA -0.021 54.091 54.000 0.187 0.000 0.879 73 D CB 0.491 41.393 40.800 0.169 0.000 1.057 73 D HN 0.505 nan 8.370 nan 0.000 0.491 74 L N 4.130 125.424 121.223 0.119 0.000 3.141 74 L HA 0.315 4.652 4.340 -0.005 0.000 0.267 74 L C 1.804 178.652 176.870 -0.036 0.000 1.281 74 L CA -0.278 54.567 54.840 0.009 0.000 1.037 74 L CB 0.188 42.225 42.059 -0.037 0.000 1.407 74 L HN 0.237 nan 8.230 nan 0.000 0.566 75 R N -1.028 119.482 120.500 0.017 0.000 2.280 75 R HA -0.005 4.332 4.340 -0.005 0.000 0.207 75 R C 2.097 178.380 176.300 -0.029 0.000 1.043 75 R CA 0.501 56.598 56.100 -0.006 0.000 1.006 75 R CB -0.005 30.305 30.300 0.016 0.000 0.885 75 R HN 0.201 nan 8.270 nan 0.000 0.467 76 S N -0.092 115.592 115.700 -0.026 0.000 2.395 76 S HA -0.035 4.433 4.470 -0.005 0.000 0.225 76 S C 1.787 176.302 174.600 -0.142 0.000 1.027 76 S CA 0.791 58.965 58.200 -0.043 0.000 0.965 76 S CB 0.255 63.513 63.200 0.096 0.000 0.812 76 S HN 0.084 nan 8.310 nan 0.000 0.482 77 V N 1.917 121.700 119.914 -0.219 0.000 2.398 77 V HA 0.059 4.176 4.120 -0.005 0.000 0.236 77 V C 1.635 177.655 176.094 -0.123 0.000 1.054 77 V CA 1.378 63.556 62.300 -0.205 0.000 1.060 77 V CB -0.439 31.205 31.823 -0.299 0.000 0.707 77 V HN 0.578 nan 8.190 nan 0.000 0.480 78 D N -0.700 119.636 120.400 -0.107 0.000 2.469 78 D HA 0.199 4.837 4.640 -0.005 0.000 0.215 78 D C 1.425 177.692 176.300 -0.056 0.000 1.154 78 D CA 0.797 54.751 54.000 -0.076 0.000 0.832 78 D CB 0.808 41.560 40.800 -0.079 0.000 1.008 78 D HN 0.641 nan 8.370 nan 0.000 0.506 79 G N 1.068 109.837 108.800 -0.052 0.000 2.148 79 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.254 79 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.254 79 G C 0.352 175.240 174.900 -0.021 0.000 0.981 79 G CA 0.348 45.428 45.100 -0.032 0.000 0.670 79 G HN 0.472 nan 8.290 nan 0.000 0.528 80 R N -0.756 119.731 120.500 -0.023 0.000 3.024 80 R HA 0.862 5.199 4.340 -0.005 0.000 0.224 80 R C -0.121 176.179 176.300 -0.000 0.000 1.490 80 R CA -0.796 55.296 56.100 -0.014 0.000 1.057 80 R CB 1.003 31.291 30.300 -0.021 0.000 1.723 80 R HN 0.156 nan 8.270 nan 0.000 0.520 81 K N -0.012 120.387 120.400 -0.001 0.000 2.532 81 K HA 0.514 4.831 4.320 -0.005 0.000 0.265 81 K C -1.492 175.098 176.600 -0.017 0.000 0.948 81 K CA -0.701 55.590 56.287 0.007 0.000 0.842 81 K CB 2.323 34.833 32.500 0.016 0.000 1.392 81 K HN 0.539 nan 8.250 nan 0.000 0.436 82 C N 0.660 119.938 119.300 -0.036 0.000 3.171 82 C HA 0.375 4.833 4.460 -0.005 0.000 0.308 82 C C -1.165 173.733 174.990 -0.154 0.000 1.334 82 C CA -1.133 57.836 59.018 -0.082 0.000 1.473 82 C CB 2.018 29.708 27.740 -0.083 0.000 1.866 82 C HN 0.638 nan 8.230 nan 0.000 0.465 83 Q N 1.706 121.404 119.800 -0.170 0.000 2.390 83 Q HA 0.407 4.744 4.340 -0.005 0.000 0.249 83 Q C -0.214 175.585 176.000 -0.336 0.000 0.996 83 Q CA 0.361 56.025 55.803 -0.231 0.000 0.899 83 Q CB 1.200 29.854 28.738 -0.140 0.000 1.216 83 Q HN 0.777 nan 8.270 nan 0.000 0.465 84 T N 2.171 116.346 114.554 -0.630 0.000 2.944 84 T HA 0.710 5.058 4.350 -0.005 0.000 0.284 84 T C -0.283 174.091 174.700 -0.544 0.000 1.010 84 T CA -0.497 61.204 62.100 -0.666 0.000 1.025 84 T CB 0.994 69.337 68.868 -0.875 0.000 1.079 84 T HN 0.488 nan 8.240 nan 0.000 0.516 85 I N 1.696 122.063 120.570 -0.338 0.000 2.649 85 I HA 0.514 4.682 4.170 -0.005 0.000 0.289 85 I C -1.643 174.317 176.117 -0.261 0.000 1.222 85 I CA -0.506 60.682 61.300 -0.187 0.000 1.046 85 I CB 1.541 39.457 38.000 -0.140 0.000 1.272 85 I HN 0.409 nan 8.210 nan 0.000 0.425 86 V N 6.381 126.140 119.914 -0.259 0.000 2.555 86 V HA 0.820 4.938 4.120 -0.005 0.000 0.302 86 V C 0.166 176.146 176.094 -0.190 0.000 1.038 86 V CA -0.145 61.919 62.300 -0.394 0.000 0.887 86 V CB 1.741 33.065 31.823 -0.832 0.000 0.991 86 V HN 0.873 nan 8.190 nan 0.000 0.434 87 T N -0.477 114.000 114.554 -0.129 0.000 2.742 87 T HA 0.625 4.972 4.350 -0.005 0.000 0.282 87 T C -1.203 173.590 174.700 0.156 0.000 1.025 87 T CA -0.707 61.398 62.100 0.009 0.000 1.020 87 T CB 2.224 71.093 68.868 0.003 0.000 1.317 87 T HN 0.703 nan 8.240 nan 0.000 0.538 88 W N 1.694 122.963 121.300 -0.052 0.000 2.631 88 W HA 0.474 5.131 4.660 -0.005 0.000 0.321 88 W C -1.276 175.212 176.519 -0.052 0.000 1.004 88 W CA -0.660 56.667 57.345 -0.031 0.000 1.291 88 W CB 0.886 30.366 29.460 0.035 0.000 1.300 88 W HN 1.050 nan 8.180 nan 0.000 0.422 89 E N 2.671 122.863 120.200 -0.014 0.000 2.363 89 E HA 0.280 4.627 4.350 -0.005 0.000 0.281 89 E C -0.415 176.102 176.600 -0.140 0.000 0.953 89 E CA -0.848 55.488 56.400 -0.107 0.000 0.778 89 E CB 1.830 31.498 29.700 -0.053 0.000 1.220 89 E HN 0.395 nan 8.360 nan 0.000 0.431 90 E N 0.613 120.764 120.200 -0.081 0.000 2.868 90 E HA -0.219 4.128 4.350 -0.005 0.000 0.278 90 E C -0.993 175.643 176.600 0.060 0.000 1.009 90 E CA 1.073 57.484 56.400 0.018 0.000 0.856 90 E CB -1.295 28.497 29.700 0.154 0.000 1.428 90 E HN 0.745 nan 8.360 nan 0.000 0.423 91 E N 0.360 120.443 120.200 -0.195 0.000 2.369 91 E HA -0.250 4.097 4.350 -0.005 0.000 0.165 91 E C -0.427 176.119 176.600 -0.090 0.000 1.622 91 E CA 1.822 57.990 56.400 -0.387 0.000 0.660 91 E CB -0.922 28.628 29.700 -0.250 0.000 1.085 91 E HN 0.595 nan 8.360 nan 0.000 0.346 92 H N -0.867 118.035 119.070 -0.280 0.000 2.895 92 H HA 0.189 4.742 4.556 -0.005 0.000 0.254 92 H C -1.553 174.264 175.328 0.816 0.000 1.361 92 H CA -1.103 55.208 56.048 0.438 0.000 1.396 92 H CB -0.375 29.610 29.762 0.371 0.000 1.848 92 H HN 0.085 nan 8.280 nan 0.000 0.468 93 L N 2.103 123.832 121.223 0.845 0.000 2.319 93 L HA 0.416 4.753 4.340 -0.005 0.000 0.280 93 L C -0.384 176.619 176.870 0.222 0.000 1.099 93 L CA -0.154 54.980 54.840 0.489 0.000 0.828 93 L CB 0.791 43.132 42.059 0.470 0.000 1.150 93 L HN 0.472 nan 8.230 nan 0.000 0.442 94 V N 4.096 123.995 119.914 -0.026 0.000 2.487 94 V HA 0.487 4.605 4.120 -0.005 0.000 0.298 94 V C -0.446 175.422 176.094 -0.377 0.000 1.028 94 V CA -0.726 61.476 62.300 -0.162 0.000 0.860 94 V CB 1.568 33.290 31.823 -0.169 0.000 0.991 94 V HN 0.895 nan 8.190 nan 0.000 0.427 95 C N 6.070 125.004 119.300 -0.610 0.000 2.482 95 C HA 0.883 5.340 4.460 -0.005 0.000 0.317 95 C C -0.511 174.141 174.990 -0.564 0.000 1.197 95 C CA -0.304 58.217 59.018 -0.829 0.000 1.432 95 C CB 0.809 27.492 27.740 -1.763 0.000 2.062 95 C HN 1.102 nan 8.230 nan 0.000 0.471 96 V N 5.858 125.536 119.914 -0.393 0.000 2.531 96 V HA 0.626 4.744 4.120 -0.005 0.000 0.301 96 V C -0.856 175.098 176.094 -0.234 0.000 1.034 96 V CA -0.175 61.973 62.300 -0.253 0.000 0.865 96 V CB 1.761 33.485 31.823 -0.166 0.000 0.995 96 V HN 0.936 nan 8.190 nan 0.000 0.424 97 Q N 4.815 124.514 119.800 -0.169 0.000 2.563 97 Q HA 0.442 4.780 4.340 -0.005 0.000 0.232 97 Q C -0.593 175.349 176.000 -0.096 0.000 1.106 97 Q CA -0.613 55.107 55.803 -0.138 0.000 0.913 97 Q CB 1.297 29.992 28.738 -0.071 0.000 1.175 97 Q HN 0.577 nan 8.270 nan 0.000 0.540 98 K N 1.516 121.850 120.400 -0.110 0.000 2.401 98 K HA 0.491 4.808 4.320 -0.005 0.000 0.278 98 K C 0.376 176.935 176.600 -0.067 0.000 1.018 98 K CA 0.360 56.599 56.287 -0.079 0.000 0.981 98 K CB 1.168 33.619 32.500 -0.081 0.000 0.933 98 K HN 0.810 nan 8.250 nan 0.000 0.477 99 G N 0.978 109.750 108.800 -0.047 0.000 2.399 99 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.256 99 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.256 99 G C 0.340 175.223 174.900 -0.029 0.000 1.236 99 G CA -0.186 44.891 45.100 -0.039 0.000 0.914 99 G HN 0.511 nan 8.290 nan 0.000 0.482 100 E N -0.945 119.240 120.200 -0.025 0.000 2.209 100 E HA 0.018 4.365 4.350 -0.005 0.000 0.196 100 E C 0.417 177.004 176.600 -0.021 0.000 0.993 100 E CA 1.069 57.455 56.400 -0.022 0.000 0.819 100 E CB -0.013 29.674 29.700 -0.022 0.000 0.745 100 E HN 0.255 nan 8.360 nan 0.000 0.477 101 V N 3.314 123.215 119.914 -0.022 0.000 2.417 101 V HA 0.307 4.424 4.120 -0.005 0.000 0.291 101 V C -2.110 173.978 176.094 -0.011 0.000 1.024 101 V CA -1.729 60.560 62.300 -0.018 0.000 0.861 101 V CB 1.336 33.145 31.823 -0.024 0.000 0.985 101 V HN 0.170 nan 8.190 nan 0.000 0.436 102 P HA 0.224 nan 4.420 nan 0.000 0.274 102 P C -0.116 177.189 177.300 0.009 0.000 1.231 102 P CA -0.231 62.867 63.100 -0.003 0.000 0.790 102 P CB 0.347 32.045 31.700 -0.003 0.000 0.951 103 N N -1.416 117.288 118.700 0.008 0.000 2.708 103 N HA -0.203 4.534 4.740 -0.005 0.000 0.249 103 N C 0.143 175.681 175.510 0.046 0.000 1.097 103 N CA 0.223 53.286 53.050 0.021 0.000 0.710 103 N CB -0.922 37.583 38.487 0.031 0.000 1.032 103 N HN 0.480 nan 8.380 nan 0.000 0.551 104 R N 1.016 121.537 120.500 0.036 0.000 2.254 104 R HA 0.573 4.911 4.340 -0.005 0.000 0.318 104 R C 0.440 176.763 176.300 0.038 0.000 1.031 104 R CA 0.476 56.620 56.100 0.072 0.000 0.905 104 R CB 0.876 31.207 30.300 0.052 0.000 1.050 104 R HN 0.295 nan 8.270 nan 0.000 0.456 105 G N 3.634 112.485 108.800 0.085 0.000 2.325 105 G HA2 0.272 4.229 3.960 -0.005 0.000 0.295 105 G HA3 0.272 4.229 3.960 -0.005 0.000 0.295 105 G C -2.022 172.946 174.900 0.114 0.000 1.274 105 G CA -0.497 44.581 45.100 -0.037 0.000 0.857 105 G HN 0.647 nan 8.290 nan 0.000 0.499 106 W N -1.218 120.095 121.300 0.022 0.000 2.937 106 W HA 0.810 5.466 4.660 -0.006 0.000 0.360 106 W C -1.459 175.096 176.519 0.059 0.000 1.215 106 W CA -1.191 56.159 57.345 0.009 0.000 1.183 106 W CB 1.096 30.525 29.460 -0.052 0.000 1.458 106 W HN 0.747 nan 8.180 nan 0.000 0.574 107 R N 1.039 121.886 120.500 0.578 0.000 2.604 107 R HA 0.385 4.722 4.340 -0.005 0.000 0.281 107 R C -1.346 175.338 176.300 0.640 0.000 1.020 107 R CA -0.903 55.569 56.100 0.621 0.000 0.899 107 R CB 2.453 33.085 30.300 0.554 0.000 1.205 107 R HN 0.382 nan 8.270 nan 0.000 0.450 108 H N 1.953 121.460 119.070 0.728 0.000 2.529 108 H HA 0.353 4.907 4.556 -0.004 0.000 0.348 108 H C -1.114 174.603 175.328 0.649 0.000 1.079 108 H CA -0.661 55.675 56.048 0.480 0.000 1.198 108 H CB 1.612 31.539 29.762 0.276 0.000 1.521 108 H HN 0.717 nan 8.280 nan 0.000 0.514 109 W N 3.690 125.244 121.300 0.422 0.000 3.118 109 W HA 0.616 5.273 4.660 -0.006 0.000 0.328 109 W C -2.262 174.393 176.519 0.226 0.000 1.239 109 W CA -1.002 56.528 57.345 0.309 0.000 1.176 109 W CB 0.672 30.222 29.460 0.150 0.000 1.433 109 W HN 0.281 nan 8.180 nan 0.000 0.562 110 L N 2.191 123.583 121.223 0.282 0.000 2.325 110 L HA 0.481 4.819 4.340 -0.005 0.000 0.278 110 L C 0.003 176.977 176.870 0.174 0.000 1.023 110 L CA -0.835 54.099 54.840 0.157 0.000 0.811 110 L CB 1.815 43.984 42.059 0.183 0.000 1.249 110 L HN 0.616 nan 8.230 nan 0.000 0.431 111 E N 1.686 121.959 120.200 0.121 0.000 3.568 111 E HA 0.362 4.709 4.350 -0.005 0.000 0.213 111 E C 0.551 177.221 176.600 0.118 0.000 1.197 111 E CA 0.210 56.672 56.400 0.103 0.000 1.126 111 E CB 0.952 30.671 29.700 0.031 0.000 1.285 111 E HN 0.866 nan 8.360 nan 0.000 0.418 112 G N 2.244 111.111 108.800 0.111 0.000 4.026 112 G HA2 -0.409 3.548 3.960 -0.005 0.000 0.309 112 G HA3 -0.409 3.548 3.960 -0.005 0.000 0.309 112 G C 0.742 175.710 174.900 0.114 0.000 1.411 112 G CA 0.449 45.608 45.100 0.099 0.000 1.037 112 G HN 0.488 nan 8.290 nan 0.000 0.687 113 E N 0.538 120.809 120.200 0.118 0.000 2.538 113 E HA 0.378 4.725 4.350 -0.005 0.000 0.207 113 E C 0.279 176.981 176.600 0.169 0.000 1.002 113 E CA -0.236 56.240 56.400 0.128 0.000 0.952 113 E CB 0.405 30.158 29.700 0.089 0.000 1.031 113 E HN 0.314 nan 8.360 nan 0.000 0.476 114 M N 1.443 121.154 119.600 0.184 0.000 2.268 114 M HA 0.315 4.792 4.480 -0.005 0.000 0.344 114 M C -0.694 175.720 176.300 0.190 0.000 1.106 114 M CA -1.131 54.285 55.300 0.194 0.000 1.010 114 M CB 1.534 34.283 32.600 0.249 0.000 1.649 114 M HN 0.003 nan 8.290 nan 0.000 0.443 115 L N 4.776 126.060 121.223 0.102 0.000 2.265 115 L HA 0.470 4.807 4.340 -0.005 0.000 0.289 115 L C -1.592 175.251 176.870 -0.045 0.000 1.033 115 L CA -0.056 54.733 54.840 -0.084 0.000 0.814 115 L CB 0.258 41.982 42.059 -0.558 0.000 1.203 115 L HN 0.430 nan 8.230 nan 0.000 0.423 116 Y N 4.980 125.006 120.300 -0.457 0.000 2.419 116 Y HA 0.692 5.239 4.550 -0.005 0.000 0.328 116 Y C -0.343 175.212 175.900 -0.576 0.000 1.162 116 Y CA -0.554 57.125 58.100 -0.702 0.000 1.174 116 Y CB 1.915 39.412 38.460 -1.605 0.000 1.228 116 Y HN 0.590 nan 8.280 nan 0.000 0.473 117 L N 2.379 123.453 121.223 -0.249 0.000 2.455 117 L HA 0.525 4.862 4.340 -0.005 0.000 0.264 117 L C -1.264 175.613 176.870 0.011 0.000 0.968 117 L CA -0.588 54.129 54.840 -0.205 0.000 0.827 117 L CB 2.229 44.078 42.059 -0.350 0.000 1.317 117 L HN 0.708 nan 8.230 nan 0.000 0.407 118 E N 5.167 125.475 120.200 0.179 0.000 2.220 118 E HA 0.427 4.774 4.350 -0.005 0.000 0.256 118 E C -1.818 174.852 176.600 0.116 0.000 0.881 118 E CA -0.560 55.964 56.400 0.207 0.000 0.766 118 E CB 1.127 31.047 29.700 0.367 0.000 1.187 118 E HN 0.739 nan 8.360 nan 0.000 0.419 119 L N 4.221 125.412 121.223 -0.055 0.000 2.264 119 L HA 0.375 4.713 4.340 -0.005 0.000 0.289 119 L C 0.395 177.182 176.870 -0.138 0.000 1.044 119 L CA -0.424 54.291 54.840 -0.208 0.000 0.807 119 L CB 1.539 43.161 42.059 -0.727 0.000 1.192 119 L HN 0.553 nan 8.230 nan 0.000 0.425 120 T N 0.830 115.440 114.554 0.094 0.000 2.918 120 T HA 0.902 5.249 4.350 -0.005 0.000 0.286 120 T C -0.530 174.378 174.700 0.345 0.000 1.026 120 T CA -0.677 61.546 62.100 0.206 0.000 1.031 120 T CB 2.169 71.118 68.868 0.134 0.000 1.046 120 T HN 0.769 nan 8.240 nan 0.000 0.479 121 A N 2.765 125.754 122.820 0.282 0.000 2.534 121 A HA 0.630 4.947 4.320 -0.005 0.000 0.300 121 A C -0.191 177.449 177.584 0.093 0.000 1.054 121 A CA -0.995 51.144 52.037 0.171 0.000 0.858 121 A CB 0.633 19.695 19.000 0.104 0.000 1.333 121 A HN 1.065 nan 8.150 nan 0.000 0.391 122 R N 2.337 122.868 120.500 0.052 0.000 2.672 122 R HA -0.221 4.116 4.340 -0.005 0.000 0.268 122 R C -0.035 176.289 176.300 0.041 0.000 0.935 122 R CA 0.974 57.093 56.100 0.032 0.000 0.776 122 R CB -1.108 29.198 30.300 0.010 0.000 1.954 122 R HN 0.922 nan 8.270 nan 0.000 0.523 123 D N -3.072 117.355 120.400 0.045 0.000 2.462 123 D HA -0.255 4.382 4.640 -0.005 0.000 0.172 123 D C 0.339 176.676 176.300 0.062 0.000 1.218 123 D CA 2.328 56.354 54.000 0.044 0.000 1.131 123 D CB -0.877 39.942 40.800 0.032 0.000 1.155 123 D HN 0.754 nan 8.370 nan 0.000 0.443 124 A N -0.089 122.781 122.820 0.084 0.000 2.286 124 A HA 0.651 4.968 4.320 -0.005 0.000 0.286 124 A C -0.060 177.618 177.584 0.156 0.000 1.097 124 A CA -0.104 52.003 52.037 0.116 0.000 0.821 124 A CB 1.502 20.580 19.000 0.129 0.000 1.076 124 A HN 0.217 nan 8.150 nan 0.000 0.490 125 V N 0.492 120.494 119.914 0.147 0.000 2.752 125 V HA 0.375 4.492 4.120 -0.005 0.000 0.302 125 V C -0.683 175.469 176.094 0.097 0.000 1.133 125 V CA -0.657 61.716 62.300 0.122 0.000 0.919 125 V CB 1.283 33.162 31.823 0.094 0.000 1.026 125 V HN 1.227 nan 8.190 nan 0.000 0.429 126 C N 4.348 123.667 119.300 0.031 0.000 2.435 126 C HA 0.848 5.306 4.460 -0.005 0.000 0.333 126 C C -0.366 174.618 174.990 -0.009 0.000 1.202 126 C CA -0.125 58.895 59.018 0.003 0.000 1.830 126 C CB 1.135 28.839 27.740 -0.061 0.000 2.326 126 C HN 1.071 nan 8.230 nan 0.000 0.507 127 E N 3.705 123.912 120.200 0.012 0.000 2.234 127 E HA 0.497 4.844 4.350 -0.005 0.000 0.266 127 E C -1.181 175.384 176.600 -0.058 0.000 0.877 127 E CA -0.256 56.151 56.400 0.013 0.000 0.758 127 E CB 1.427 31.164 29.700 0.062 0.000 1.170 127 E HN 0.849 nan 8.360 nan 0.000 0.415 128 Q N 1.612 121.353 119.800 -0.098 0.000 2.433 128 Q HA 0.628 4.965 4.340 -0.005 0.000 0.279 128 Q C -1.201 174.565 176.000 -0.391 0.000 1.105 128 Q CA -1.149 54.521 55.803 -0.222 0.000 0.815 128 Q CB 2.902 31.629 28.738 -0.019 0.000 1.403 128 Q HN 0.332 nan 8.270 nan 0.000 0.435 129 V N 1.500 120.940 119.914 -0.790 0.000 2.925 129 V HA 0.653 4.770 4.120 -0.005 0.000 0.311 129 V C -1.401 174.079 176.094 -1.022 0.000 1.104 129 V CA -0.594 61.227 62.300 -0.798 0.000 0.954 129 V CB 1.723 33.058 31.823 -0.813 0.000 1.022 129 V HN 0.615 nan 8.190 nan 0.000 0.427 130 F N 1.573 121.319 119.950 -0.340 0.000 2.662 130 F HA 0.728 5.251 4.527 -0.005 0.000 0.312 130 F C -0.169 175.623 175.800 -0.015 0.000 1.113 130 F CA -0.847 57.071 58.000 -0.137 0.000 0.951 130 F CB 1.930 40.900 39.000 -0.049 0.000 1.344 130 F HN 0.388 nan 8.300 nan 0.000 0.462 131 R N 1.824 122.497 120.500 0.288 0.000 2.561 131 R HA 0.446 4.783 4.340 -0.005 0.000 0.297 131 R C -1.218 175.223 176.300 0.235 0.000 0.969 131 R CA -0.817 55.416 56.100 0.221 0.000 0.879 131 R CB 1.903 32.266 30.300 0.104 0.000 1.178 131 R HN 0.758 nan 8.270 nan 0.000 0.445 132 K N 3.600 124.072 120.400 0.120 0.000 2.297 132 K HA 0.157 4.474 4.320 -0.005 0.000 0.286 132 K C -0.661 175.884 176.600 -0.091 0.000 1.053 132 K CA -0.170 55.967 56.287 -0.251 0.000 0.940 132 K CB 1.404 33.649 32.500 -0.426 0.000 1.019 132 K HN 0.432 nan 8.250 nan 0.000 0.475 133 V N 5.129 125.016 119.914 -0.045 0.000 3.329 133 V HA 0.124 4.241 4.120 -0.005 0.000 0.317 133 V C -0.494 175.622 176.094 0.036 0.000 1.495 133 V CA -0.184 62.122 62.300 0.009 0.000 1.105 133 V CB -0.183 31.664 31.823 0.040 0.000 0.985 133 V HN 0.952 nan 8.190 nan 0.000 0.475 134 H N 0.000 119.005 119.070 -0.109 0.000 2.539 134 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 134 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 134 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 134 H HN 0.000 nan 8.280 nan 0.000 0.496