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 3gjq_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE T 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.265 176.300 -0.058 0.000 2.045 34 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 34 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 35 N N -0.370 118.301 118.700 -0.048 0.000 2.424 35 N HA 0.104 4.844 4.740 -0.001 0.000 0.178 35 N C -0.367 175.091 175.510 -0.087 0.000 1.060 35 N CA 0.526 53.538 53.050 -0.064 0.000 0.901 35 N CB 0.666 39.134 38.487 -0.032 0.000 0.979 35 N HN 0.018 nan 8.380 nan 0.000 0.451 36 S N 0.292 115.957 115.700 -0.058 0.000 2.482 36 S HA 0.382 4.852 4.470 -0.001 0.000 0.303 36 S C -0.665 173.941 174.600 0.009 0.000 1.091 36 S CA -0.640 57.548 58.200 -0.019 0.000 1.057 36 S CB 1.277 64.505 63.200 0.045 0.000 1.031 36 S HN 0.056 nan 8.310 nan 0.000 0.485 37 Y N 2.183 122.521 120.300 0.064 0.000 2.702 37 Y HA 0.051 4.600 4.550 -0.001 0.000 0.336 37 Y C 1.063 177.025 175.900 0.103 0.000 1.235 37 Y CA 0.350 58.500 58.100 0.084 0.000 1.492 37 Y CB 0.417 38.929 38.460 0.085 0.000 1.308 37 Y HN 0.501 nan 8.280 nan 0.000 0.589 38 K N 3.523 124.121 120.400 0.331 0.000 2.378 38 K HA 0.072 4.391 4.320 -0.001 0.000 0.288 38 K C -0.091 176.710 176.600 0.335 0.000 1.057 38 K CA -0.025 56.424 56.287 0.271 0.000 0.971 38 K CB 0.177 32.843 32.500 0.277 0.000 0.975 38 K HN 0.646 nan 8.250 nan 0.000 0.475 39 M N 3.296 123.033 119.600 0.228 0.000 2.496 39 M HA 0.056 4.536 4.480 -0.001 0.000 0.330 39 M C -0.349 176.046 176.300 0.158 0.000 1.133 39 M CA 0.088 55.507 55.300 0.198 0.000 0.964 39 M CB 0.169 32.850 32.600 0.134 0.000 1.401 39 M HN 0.535 nan 8.290 nan 0.000 0.520 40 D N -1.101 119.375 120.400 0.127 0.000 2.395 40 D HA 0.071 4.711 4.640 -0.001 0.000 0.226 40 D C 0.040 176.350 176.300 0.016 0.000 1.146 40 D CA -0.190 53.835 54.000 0.042 0.000 0.830 40 D CB -0.335 40.456 40.800 -0.015 0.000 0.958 40 D HN 0.064 nan 8.370 nan 0.000 0.501 41 Y N 0.700 121.004 120.300 0.005 0.000 2.335 41 Y HA 0.184 4.734 4.550 -0.001 0.000 0.348 41 Y C -0.786 175.108 175.900 -0.010 0.000 1.280 41 Y CA -1.792 56.310 58.100 0.003 0.000 1.504 41 Y CB 0.025 38.489 38.460 0.007 0.000 1.366 41 Y HN -0.142 nan 8.280 nan 0.000 0.621 42 P HA -0.148 nan 4.420 nan 0.000 0.216 42 P C -0.806 176.527 177.300 0.055 0.000 1.150 42 P CA 1.680 64.827 63.100 0.078 0.000 0.843 42 P CB 0.292 32.035 31.700 0.072 0.000 0.787 43 E N -2.014 118.224 120.200 0.063 0.000 2.266 43 E HA 0.242 4.592 4.350 -0.001 0.000 0.268 43 E C 0.688 177.246 176.600 -0.069 0.000 0.879 43 E CA -0.717 55.677 56.400 -0.011 0.000 0.762 43 E CB 1.270 30.963 29.700 -0.011 0.000 1.199 43 E HN -0.172 nan 8.360 nan 0.000 0.422 44 M N 0.938 120.419 119.600 -0.198 0.000 2.159 44 M HA 0.042 4.521 4.480 -0.001 0.000 0.263 44 M C 0.907 176.941 176.300 -0.443 0.000 1.063 44 M CA 1.498 56.559 55.300 -0.397 0.000 1.110 44 M CB -0.841 31.299 32.600 -0.767 0.000 1.374 44 M HN 0.842 nan 8.290 nan 0.000 0.411 45 G N -0.726 107.868 108.800 -0.344 0.000 2.347 45 G HA2 0.087 4.047 3.960 -0.001 0.000 0.341 45 G HA3 0.087 4.047 3.960 -0.001 0.000 0.341 45 G C -1.172 173.746 174.900 0.030 0.000 1.287 45 G CA -0.992 44.047 45.100 -0.101 0.000 0.984 45 G HN 0.201 nan 8.290 nan 0.000 0.526 46 L N -1.026 120.294 121.223 0.163 0.000 2.468 46 L HA 0.649 4.989 4.340 -0.001 0.000 0.254 46 L C 0.477 177.303 176.870 -0.074 0.000 1.171 46 L CA -0.528 54.383 54.840 0.118 0.000 0.809 46 L CB 1.637 43.840 42.059 0.240 0.000 1.155 46 L HN 0.807 nan 8.230 nan 0.000 0.473 47 C N 3.144 122.317 119.300 -0.212 0.000 3.362 47 C HA 0.375 4.835 4.460 -0.001 0.000 0.276 47 C C -0.246 174.490 174.990 -0.422 0.000 1.102 47 C CA -0.760 57.939 59.018 -0.533 0.000 1.361 47 C CB -0.846 26.544 27.740 -0.584 0.000 1.822 47 C HN 0.459 nan 8.230 nan 0.000 0.538 48 I N 5.016 125.313 120.570 -0.455 0.000 2.471 48 I HA 0.295 4.465 4.170 -0.001 0.000 0.286 48 I C 0.320 176.276 176.117 -0.268 0.000 1.079 48 I CA 0.117 61.266 61.300 -0.252 0.000 1.398 48 I CB 0.704 38.630 38.000 -0.123 0.000 1.403 48 I HN 0.515 nan 8.210 nan 0.000 0.530 49 I N 7.638 128.111 120.570 -0.162 0.000 2.420 49 I HA 0.348 4.517 4.170 -0.001 0.000 0.282 49 I C -0.043 176.037 176.117 -0.061 0.000 1.019 49 I CA -0.359 60.867 61.300 -0.123 0.000 1.130 49 I CB 1.309 39.252 38.000 -0.095 0.000 1.262 49 I HN 0.323 nan 8.210 nan 0.000 0.454 50 I N 5.474 126.020 120.570 -0.040 0.000 2.291 50 I HA 0.169 4.339 4.170 -0.001 0.000 0.292 50 I C 0.024 176.140 176.117 -0.001 0.000 1.064 50 I CA -0.177 61.119 61.300 -0.007 0.000 1.269 50 I CB 0.466 38.480 38.000 0.022 0.000 1.418 50 I HN 0.507 nan 8.210 nan 0.000 0.485 51 N N 5.646 124.339 118.700 -0.011 0.000 2.485 51 N HA 0.247 4.987 4.740 -0.001 0.000 0.243 51 N C -0.963 174.527 175.510 -0.033 0.000 0.987 51 N CA -0.344 52.698 53.050 -0.012 0.000 0.940 51 N CB 0.515 38.992 38.487 -0.017 0.000 1.122 51 N HN 0.361 nan 8.380 nan 0.000 0.509 52 N N 2.288 120.972 118.700 -0.027 0.000 2.446 52 N HA 0.233 4.973 4.740 -0.001 0.000 0.265 52 N C 0.291 175.732 175.510 -0.115 0.000 0.975 52 N CA -0.306 52.666 53.050 -0.130 0.000 0.928 52 N CB 1.804 40.217 38.487 -0.124 0.000 1.160 52 N HN 0.577 nan 8.380 nan 0.000 0.495 53 K N 1.468 121.759 120.400 -0.183 0.000 2.403 53 K HA 0.271 4.591 4.320 -0.001 0.000 0.199 53 K C -0.499 176.082 176.600 -0.032 0.000 1.199 53 K CA 0.182 56.448 56.287 -0.035 0.000 0.924 53 K CB 0.468 32.958 32.500 -0.016 0.000 1.137 53 K HN 0.372 nan 8.250 nan 0.000 0.510 54 N N 0.794 119.350 118.700 -0.240 0.000 2.400 54 N HA 0.244 4.984 4.740 -0.001 0.000 0.288 54 N C -1.284 174.011 175.510 -0.359 0.000 1.024 54 N CA -0.197 52.776 53.050 -0.127 0.000 0.894 54 N CB 1.229 39.671 38.487 -0.075 0.000 1.173 54 N HN -0.075 nan 8.380 nan 0.000 0.487 55 F N -0.078 119.910 119.950 0.063 0.000 2.538 55 F HA 0.240 4.766 4.527 -0.001 0.000 0.325 55 F C 1.087 176.941 175.800 0.089 0.000 1.066 55 F CA -0.885 57.171 58.000 0.093 0.000 0.946 55 F CB 0.747 39.806 39.000 0.099 0.000 1.199 55 F HN 0.342 nan 8.300 nan 0.000 0.473 56 H N 2.195 121.384 119.070 0.198 0.000 2.897 56 H HA 0.019 4.575 4.556 -0.001 0.000 0.347 56 H C 0.977 176.369 175.328 0.106 0.000 1.068 56 H CA 0.716 56.835 56.048 0.119 0.000 1.426 56 H CB 1.059 30.882 29.762 0.101 0.000 1.410 56 H HN 0.714 nan 8.280 nan 0.000 0.597 57 K N 1.962 122.394 120.400 0.053 0.000 2.280 57 K HA -0.105 4.215 4.320 -0.001 0.000 0.202 57 K C 1.254 178.009 176.600 0.259 0.000 1.047 57 K CA 1.251 57.612 56.287 0.122 0.000 0.942 57 K CB 0.088 32.583 32.500 -0.009 0.000 0.739 57 K HN 0.545 nan 8.250 nan 0.000 0.457 58 S N -0.731 115.300 115.700 0.552 0.000 2.763 58 S HA 0.005 4.475 4.470 -0.001 0.000 0.237 58 S C 0.945 175.606 174.600 0.102 0.000 0.966 58 S CA 0.374 58.697 58.200 0.206 0.000 1.017 58 S CB 0.278 63.496 63.200 0.030 0.000 0.780 58 S HN 0.383 nan 8.310 nan 0.000 0.476 59 T N -4.004 110.624 114.554 0.123 0.000 3.010 59 T HA 0.484 4.833 4.350 -0.001 0.000 0.252 59 T C 1.378 176.048 174.700 -0.049 0.000 0.963 59 T CA 0.587 62.718 62.100 0.053 0.000 0.952 59 T CB -0.246 68.685 68.868 0.105 0.000 1.182 59 T HN 1.296 nan 8.240 nan 0.000 0.495 60 G N 1.919 110.696 108.800 -0.039 0.000 2.248 60 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.252 60 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.252 60 G C -0.423 174.334 174.900 -0.239 0.000 1.085 60 G CA 0.093 45.129 45.100 -0.107 0.000 0.845 60 G HN 0.552 nan 8.290 nan 0.000 0.494 61 M N 1.486 120.942 119.600 -0.239 0.000 2.243 61 M HA 0.496 4.975 4.480 -0.001 0.000 0.324 61 M C 0.678 176.903 176.300 -0.125 0.000 1.031 61 M CA -0.600 54.430 55.300 -0.451 0.000 0.949 61 M CB 1.802 33.875 32.600 -0.877 0.000 1.615 61 M HN 0.496 nan 8.290 nan 0.000 0.430 62 T N -0.134 114.378 114.554 -0.069 0.000 2.834 62 T HA 0.310 4.659 4.350 -0.001 0.000 0.298 62 T C 0.537 175.346 174.700 0.181 0.000 0.966 62 T CA -0.705 61.433 62.100 0.063 0.000 1.141 62 T CB 0.557 69.448 68.868 0.039 0.000 0.905 62 T HN 0.650 nan 8.240 nan 0.000 0.535 63 S N 2.667 118.474 115.700 0.178 0.000 2.626 63 S HA -0.006 4.464 4.470 -0.001 0.000 0.303 63 S C 0.718 175.400 174.600 0.136 0.000 1.256 63 S CA -0.436 57.889 58.200 0.209 0.000 1.069 63 S CB -0.173 63.102 63.200 0.125 0.000 0.807 63 S HN 0.667 nan 8.310 nan 0.000 0.500 64 R N 3.709 124.293 120.500 0.140 0.000 2.893 64 R HA 0.088 4.427 4.340 -0.001 0.000 0.243 64 R C 0.414 176.731 176.300 0.027 0.000 1.481 64 R CA -0.124 55.992 56.100 0.027 0.000 1.250 64 R CB -0.290 29.996 30.300 -0.023 0.000 1.213 64 R HN 0.666 nan 8.270 nan 0.000 0.609 65 S N 0.367 116.082 115.700 0.025 0.000 2.498 65 S HA 0.358 4.828 4.470 -0.001 0.000 0.281 65 S C 1.258 175.862 174.600 0.007 0.000 1.265 65 S CA 0.192 58.402 58.200 0.017 0.000 1.071 65 S CB 1.370 64.581 63.200 0.017 0.000 0.894 65 S HN 0.796 nan 8.310 nan 0.000 0.491 66 G N 2.164 110.967 108.800 0.005 0.000 2.352 66 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.204 66 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.204 66 G C 0.919 175.818 174.900 -0.001 0.000 1.004 66 G CA 0.287 45.387 45.100 0.000 0.000 0.648 66 G HN 0.957 nan 8.290 nan 0.000 0.491 67 T N 0.824 115.378 114.554 -0.000 0.000 2.946 67 T HA -0.044 4.305 4.350 -0.001 0.000 0.271 67 T C 1.896 176.595 174.700 -0.001 0.000 1.104 67 T CA 2.169 64.269 62.100 -0.000 0.000 1.114 67 T CB -0.463 68.408 68.868 0.004 0.000 0.867 67 T HN 0.502 nan 8.240 nan 0.000 0.513 68 D N 0.400 120.799 120.400 -0.002 0.000 2.144 68 D HA -0.053 4.586 4.640 -0.001 0.000 0.200 68 D C 2.180 178.478 176.300 -0.004 0.000 0.978 68 D CA 0.916 54.914 54.000 -0.004 0.000 0.833 68 D CB -0.120 40.678 40.800 -0.004 0.000 0.961 68 D HN 0.362 nan 8.370 nan 0.000 0.470 69 V N 1.983 121.895 119.914 -0.004 0.000 2.358 69 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 69 V C 2.007 178.097 176.094 -0.006 0.000 1.047 69 V CA 1.597 63.894 62.300 -0.005 0.000 1.035 69 V CB -0.390 31.429 31.823 -0.006 0.000 0.658 69 V HN 0.018 nan 8.190 nan 0.000 0.452 70 D N 0.702 121.100 120.400 -0.004 0.000 2.097 70 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 70 D C 2.280 178.581 176.300 0.002 0.000 0.989 70 D CA 1.763 55.761 54.000 -0.003 0.000 0.827 70 D CB -0.426 40.374 40.800 -0.001 0.000 0.966 70 D HN 0.417 nan 8.370 nan 0.000 0.456 71 A N 1.188 124.009 122.820 0.002 0.000 1.883 71 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 71 A C 2.330 179.919 177.584 0.008 0.000 1.186 71 A CA 2.668 54.707 52.037 0.004 0.000 0.624 71 A CB -0.799 18.200 19.000 -0.003 0.000 0.822 71 A HN 0.261 nan 8.150 nan 0.000 0.444 72 A N -0.257 122.565 122.820 0.002 0.000 1.930 72 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 72 A C 2.005 179.589 177.584 -0.000 0.000 1.175 72 A CA 1.928 53.966 52.037 0.002 0.000 0.627 72 A CB -0.629 18.370 19.000 -0.002 0.000 0.815 72 A HN 0.567 nan 8.150 nan 0.000 0.443 73 N N 0.271 118.966 118.700 -0.007 0.000 2.142 73 N HA -0.080 4.660 4.740 -0.001 0.000 0.186 73 N C 1.573 177.066 175.510 -0.028 0.000 1.023 73 N CA 1.487 54.525 53.050 -0.022 0.000 0.852 73 N CB -0.435 38.036 38.487 -0.027 0.000 0.998 73 N HN 0.482 nan 8.380 nan 0.000 0.424 74 L N 0.412 121.636 121.223 0.001 0.000 1.994 74 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 74 L C 2.686 179.619 176.870 0.105 0.000 1.071 74 L CA 1.247 56.118 54.840 0.051 0.000 0.745 74 L CB -0.497 41.637 42.059 0.124 0.000 0.892 74 L HN 0.217 nan 8.230 nan 0.000 0.431 75 R N 0.270 120.819 120.500 0.082 0.000 2.112 75 R HA -0.289 4.051 4.340 -0.001 0.000 0.242 75 R C 2.263 178.602 176.300 0.064 0.000 1.137 75 R CA 2.332 58.480 56.100 0.079 0.000 0.944 75 R CB -0.180 30.143 30.300 0.038 0.000 0.857 75 R HN 0.260 nan 8.270 nan 0.000 0.435 76 E N -0.400 119.813 120.200 0.020 0.000 2.072 76 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 76 E C 1.706 178.290 176.600 -0.026 0.000 0.985 76 E CA 2.170 58.571 56.400 0.002 0.000 0.801 76 E CB -0.268 29.424 29.700 -0.012 0.000 0.750 76 E HN 0.334 nan 8.360 nan 0.000 0.452 77 T N 0.064 114.565 114.554 -0.089 0.000 2.652 77 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 77 T C 1.403 175.953 174.700 -0.249 0.000 1.039 77 T CA 1.598 63.569 62.100 -0.214 0.000 1.153 77 T CB -0.512 68.145 68.868 -0.352 0.000 0.863 77 T HN 0.146 nan 8.240 nan 0.000 0.428 78 F N 1.145 121.058 119.950 -0.062 0.000 2.293 78 F HA 0.123 4.650 4.527 -0.001 0.000 0.300 78 F C 2.501 178.335 175.800 0.057 0.000 1.086 78 F CA 0.453 58.415 58.000 -0.063 0.000 1.375 78 F CB -0.365 38.524 39.000 -0.185 0.000 1.045 78 F HN -0.007 nan 8.300 nan 0.000 0.516 79 R N 0.446 121.055 120.500 0.181 0.000 2.115 79 R HA -0.160 4.180 4.340 -0.001 0.000 0.230 79 R C 1.697 178.061 176.300 0.107 0.000 1.111 79 R CA 1.673 57.856 56.100 0.138 0.000 0.976 79 R CB -0.332 30.017 30.300 0.081 0.000 0.870 79 R HN 0.200 nan 8.270 nan 0.000 0.445 80 N N 0.190 118.929 118.700 0.065 0.000 2.309 80 N HA -0.063 4.677 4.740 -0.001 0.000 0.182 80 N C 1.214 176.768 175.510 0.073 0.000 1.018 80 N CA 0.806 53.881 53.050 0.042 0.000 0.876 80 N CB 0.064 38.551 38.487 -0.000 0.000 0.972 80 N HN 0.201 nan 8.380 nan 0.000 0.434 81 L N 0.350 121.652 121.223 0.133 0.000 2.610 81 L HA 0.107 4.447 4.340 -0.001 0.000 0.232 81 L C 0.180 177.195 176.870 0.241 0.000 1.149 81 L CA 0.230 55.201 54.840 0.218 0.000 0.872 81 L CB -0.093 42.167 42.059 0.334 0.000 0.992 81 L HN 0.079 nan 8.230 nan 0.000 0.447 82 K N -1.496 119.007 120.400 0.171 0.000 3.251 82 K HA -0.190 4.130 4.320 -0.001 0.000 0.282 82 K C -0.884 175.712 176.600 -0.006 0.000 1.201 82 K CA 0.711 57.036 56.287 0.062 0.000 0.827 82 K CB -2.345 30.150 32.500 -0.008 0.000 1.286 82 K HN 0.201 nan 8.250 nan 0.000 0.503 83 Y N 1.055 121.392 120.300 0.061 0.000 2.352 83 Y HA 0.252 4.802 4.550 -0.001 0.000 0.326 83 Y C 1.162 177.065 175.900 0.005 0.000 1.166 83 Y CA -0.672 57.441 58.100 0.023 0.000 1.182 83 Y CB 0.998 39.461 38.460 0.005 0.000 1.216 83 Y HN 0.032 nan 8.280 nan 0.000 0.474 84 E N 2.537 122.804 120.200 0.112 0.000 1.932 84 E HA 0.280 4.630 4.350 -0.001 0.000 0.275 84 E C -1.345 175.292 176.600 0.061 0.000 1.159 84 E CA -0.313 56.127 56.400 0.067 0.000 0.905 84 E CB 0.279 30.004 29.700 0.041 0.000 1.059 84 E HN 0.401 nan 8.360 nan 0.000 0.400 85 V N 5.834 125.780 119.914 0.053 0.000 2.488 85 V HA 0.249 4.369 4.120 -0.001 0.000 0.277 85 V C 0.311 176.402 176.094 -0.006 0.000 1.046 85 V CA -0.129 62.175 62.300 0.007 0.000 0.986 85 V CB 0.899 32.741 31.823 0.033 0.000 0.989 85 V HN 0.608 nan 8.190 nan 0.000 0.475 86 R N 4.084 124.564 120.500 -0.032 0.000 2.388 86 R HA 0.409 4.749 4.340 -0.001 0.000 0.314 86 R C -0.618 175.662 176.300 -0.033 0.000 0.959 86 R CA -0.499 55.590 56.100 -0.018 0.000 0.851 86 R CB 1.240 31.538 30.300 -0.003 0.000 1.168 86 R HN 0.658 nan 8.270 nan 0.000 0.472 87 N N 2.349 121.036 118.700 -0.021 0.000 2.498 87 N HA 0.272 5.011 4.740 -0.001 0.000 0.287 87 N C -0.639 174.861 175.510 -0.018 0.000 1.097 87 N CA -0.139 52.897 53.050 -0.023 0.000 0.973 87 N CB 1.364 39.842 38.487 -0.015 0.000 1.153 87 N HN 0.143 nan 8.380 nan 0.000 0.472 88 K N 1.916 122.304 120.400 -0.020 0.000 2.468 88 K HA 0.404 4.724 4.320 -0.001 0.000 0.252 88 K C -1.117 175.471 176.600 -0.020 0.000 0.932 88 K CA -0.633 55.645 56.287 -0.015 0.000 0.794 88 K CB 1.674 34.169 32.500 -0.008 0.000 1.241 88 K HN 0.541 nan 8.250 nan 0.000 0.428 89 N N 1.792 120.478 118.700 -0.024 0.000 2.314 89 N HA 0.211 4.951 4.740 -0.001 0.000 0.304 89 N C -1.151 174.329 175.510 -0.051 0.000 1.073 89 N CA -0.360 52.668 53.050 -0.036 0.000 0.822 89 N CB 1.279 39.746 38.487 -0.034 0.000 1.280 89 N HN 0.485 nan 8.380 nan 0.000 0.489 90 D N 1.093 121.443 120.400 -0.084 0.000 2.904 90 D HA -0.178 4.461 4.640 -0.001 0.000 0.231 90 D C -0.398 175.852 176.300 -0.083 0.000 1.185 90 D CA 0.896 54.821 54.000 -0.125 0.000 0.783 90 D CB -0.643 40.088 40.800 -0.114 0.000 0.961 90 D HN 0.382 nan 8.370 nan 0.000 0.409 91 L N 0.358 121.547 121.223 -0.056 0.000 2.343 91 L HA 0.421 4.761 4.340 -0.001 0.000 0.275 91 L C 1.585 178.460 176.870 0.008 0.000 1.056 91 L CA -0.693 54.139 54.840 -0.014 0.000 0.804 91 L CB 1.536 43.601 42.059 0.009 0.000 1.203 91 L HN 0.124 nan 8.230 nan 0.000 0.440 92 T N -1.723 112.847 114.554 0.026 0.000 2.881 92 T HA 0.339 4.689 4.350 -0.001 0.000 0.278 92 T C 1.173 175.910 174.700 0.062 0.000 0.982 92 T CA -0.709 61.422 62.100 0.052 0.000 0.989 92 T CB 1.273 70.170 68.868 0.047 0.000 1.058 92 T HN 0.543 nan 8.240 nan 0.000 0.529 93 R N 0.735 121.278 120.500 0.071 0.000 2.143 93 R HA -0.191 4.148 4.340 -0.001 0.000 0.239 93 R C 2.366 178.698 176.300 0.054 0.000 1.126 93 R CA 2.298 58.435 56.100 0.062 0.000 0.927 93 R CB -0.728 29.600 30.300 0.048 0.000 0.860 93 R HN 0.729 nan 8.270 nan 0.000 0.433 94 E N 0.951 121.178 120.200 0.044 0.000 2.033 94 E HA -0.212 4.137 4.350 -0.001 0.000 0.199 94 E C 1.935 178.553 176.600 0.030 0.000 1.011 94 E CA 1.669 58.091 56.400 0.037 0.000 0.815 94 E CB -0.311 29.406 29.700 0.028 0.000 0.755 94 E HN 0.422 nan 8.360 nan 0.000 0.451 95 E N 0.239 120.455 120.200 0.026 0.000 2.097 95 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 95 E C 2.187 178.800 176.600 0.022 0.000 1.000 95 E CA 1.131 57.541 56.400 0.017 0.000 0.804 95 E CB -0.274 29.436 29.700 0.016 0.000 0.740 95 E HN 0.280 nan 8.360 nan 0.000 0.454 96 I N 0.513 121.108 120.570 0.042 0.000 2.113 96 I HA -0.275 3.895 4.170 -0.001 0.000 0.238 96 I C 2.425 178.579 176.117 0.061 0.000 1.070 96 I CA 0.946 62.282 61.300 0.061 0.000 1.332 96 I CB -0.372 37.679 38.000 0.086 0.000 1.044 96 I HN -0.002 nan 8.210 nan 0.000 0.402 97 V N 0.806 120.764 119.914 0.074 0.000 2.380 97 V HA -0.261 3.859 4.120 -0.001 0.000 0.251 97 V C 2.509 178.562 176.094 -0.068 0.000 1.063 97 V CA 1.757 64.109 62.300 0.086 0.000 1.055 97 V CB -0.695 31.213 31.823 0.141 0.000 0.657 97 V HN 0.419 nan 8.190 nan 0.000 0.455 98 E N -0.297 119.872 120.200 -0.051 0.000 2.072 98 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 98 E C 2.102 178.627 176.600 -0.124 0.000 0.985 98 E CA 0.976 57.317 56.400 -0.099 0.000 0.801 98 E CB -0.520 29.153 29.700 -0.045 0.000 0.750 98 E HN 0.492 nan 8.360 nan 0.000 0.452 99 L N 0.653 121.840 121.223 -0.061 0.000 2.046 99 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 99 L C 2.153 178.997 176.870 -0.044 0.000 1.077 99 L CA 1.586 56.408 54.840 -0.031 0.000 0.747 99 L CB -0.388 41.681 42.059 0.017 0.000 0.896 99 L HN 0.033 nan 8.230 nan 0.000 0.432 100 M N -0.791 118.771 119.600 -0.063 0.000 2.099 100 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 100 M C 2.416 178.413 176.300 -0.504 0.000 1.067 100 M CA 1.548 56.813 55.300 -0.059 0.000 1.124 100 M CB -1.399 31.264 32.600 0.106 0.000 1.353 100 M HN 0.346 nan 8.290 nan 0.000 0.410 101 R N 0.745 120.714 120.500 -0.885 0.000 2.096 101 R HA -0.195 4.145 4.340 -0.001 0.000 0.240 101 R C 1.563 177.566 176.300 -0.494 0.000 1.139 101 R CA 2.049 57.490 56.100 -1.098 0.000 0.952 101 R CB -0.217 29.594 30.300 -0.815 0.000 0.854 101 R HN 0.346 nan 8.270 nan 0.000 0.436 102 D N -0.073 120.154 120.400 -0.288 0.000 2.117 102 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 102 D C 2.001 178.242 176.300 -0.099 0.000 0.987 102 D CA 1.245 55.152 54.000 -0.155 0.000 0.829 102 D CB -0.134 40.610 40.800 -0.094 0.000 0.961 102 D HN 0.148 nan 8.370 nan 0.000 0.460 103 V N 1.727 121.614 119.914 -0.044 0.000 2.407 103 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 103 V C 2.595 178.757 176.094 0.114 0.000 1.055 103 V CA 1.911 64.276 62.300 0.108 0.000 1.049 103 V CB -0.686 31.308 31.823 0.286 0.000 0.662 103 V HN 0.246 nan 8.190 nan 0.000 0.455 104 S N -0.226 115.350 115.700 -0.208 0.000 2.481 104 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 104 S C 1.680 176.200 174.600 -0.134 0.000 0.996 104 S CA 0.795 58.756 58.200 -0.398 0.000 0.942 104 S CB -0.332 62.336 63.200 -0.886 0.000 0.768 104 S HN 0.643 nan 8.310 nan 0.000 0.520 105 K N 0.852 121.181 120.400 -0.118 0.000 2.404 105 K HA 0.252 4.571 4.320 -0.001 0.000 0.194 105 K C 0.515 177.070 176.600 -0.075 0.000 1.023 105 K CA 0.017 56.255 56.287 -0.082 0.000 1.094 105 K CB 0.246 32.690 32.500 -0.093 0.000 0.841 105 K HN 0.543 nan 8.250 nan 0.000 0.523 106 E N 1.156 121.302 120.200 -0.091 0.000 2.376 106 E HA -0.002 4.348 4.350 -0.001 0.000 0.254 106 E C -0.495 175.921 176.600 -0.306 0.000 1.213 106 E CA -0.118 56.154 56.400 -0.213 0.000 0.945 106 E CB 0.557 30.070 29.700 -0.312 0.000 1.057 106 E HN -0.015 nan 8.360 nan 0.000 0.479 107 D N 0.534 120.734 120.400 -0.333 0.000 2.443 107 D HA 0.065 4.704 4.640 -0.001 0.000 0.221 107 D C -0.189 175.921 176.300 -0.318 0.000 1.097 107 D CA -0.164 53.697 54.000 -0.232 0.000 0.865 107 D CB 0.278 41.009 40.800 -0.115 0.000 1.034 107 D HN 0.472 nan 8.370 nan 0.000 0.511 108 H N 1.917 120.981 119.070 -0.010 0.000 2.526 108 H HA 0.069 4.625 4.556 -0.001 0.000 0.274 108 H C 1.637 176.941 175.328 -0.042 0.000 0.999 108 H CA -0.047 55.988 56.048 -0.022 0.000 1.157 108 H CB 0.585 30.331 29.762 -0.027 0.000 1.407 108 H HN 0.316 nan 8.280 nan 0.000 0.568 109 S N 1.143 116.876 115.700 0.055 0.000 2.389 109 S HA -0.188 4.282 4.470 -0.001 0.000 0.231 109 S C 1.785 176.446 174.600 0.102 0.000 1.052 109 S CA 1.447 59.688 58.200 0.069 0.000 1.053 109 S CB -0.030 63.209 63.200 0.063 0.000 0.886 109 S HN 0.494 nan 8.310 nan 0.000 0.456 110 K N 0.317 120.770 120.400 0.087 0.000 2.417 110 K HA 0.172 4.492 4.320 -0.001 0.000 0.196 110 K C 0.250 176.913 176.600 0.104 0.000 1.023 110 K CA 0.061 56.441 56.287 0.154 0.000 1.122 110 K CB 0.315 32.875 32.500 0.099 0.000 0.850 110 K HN 0.227 nan 8.250 nan 0.000 0.521 111 R N 0.097 120.570 120.500 -0.045 0.000 2.540 111 R HA 0.124 4.464 4.340 -0.001 0.000 0.287 111 R C 1.052 177.073 176.300 -0.464 0.000 0.980 111 R CA -0.191 55.838 56.100 -0.119 0.000 0.966 111 R CB 1.383 31.695 30.300 0.020 0.000 1.106 111 R HN 0.020 nan 8.270 nan 0.000 0.480 112 S N -0.728 114.761 115.700 -0.352 0.000 2.503 112 S HA 0.050 4.520 4.470 -0.001 0.000 0.217 112 S C 0.626 175.083 174.600 -0.239 0.000 0.999 112 S CA 0.218 58.165 58.200 -0.423 0.000 0.914 112 S CB 0.134 63.330 63.200 -0.006 0.000 0.782 112 S HN 0.639 nan 8.310 nan 0.000 0.520 113 S N -0.269 115.343 115.700 -0.147 0.000 2.724 113 S HA 0.749 5.218 4.470 -0.001 0.000 0.278 113 S C -1.713 172.919 174.600 0.054 0.000 1.190 113 S CA -0.933 57.229 58.200 -0.063 0.000 0.860 113 S CB 0.962 64.151 63.200 -0.017 0.000 1.206 113 S HN 0.485 nan 8.310 nan 0.000 0.507 114 F N 0.508 120.366 119.950 -0.153 0.000 2.605 114 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 114 F C -1.910 173.678 175.800 -0.352 0.000 1.159 114 F CA -0.424 57.426 58.000 -0.251 0.000 0.999 114 F CB 1.629 40.376 39.000 -0.423 0.000 1.258 114 F HN 0.629 nan 8.300 nan 0.000 0.464 115 V N 5.045 124.207 119.914 -1.253 0.000 2.680 115 V HA 0.587 4.706 4.120 -0.001 0.000 0.309 115 V C -1.043 174.127 176.094 -1.541 0.000 1.052 115 V CA -0.855 60.718 62.300 -1.212 0.000 0.908 115 V CB 1.755 32.897 31.823 -1.134 0.000 1.001 115 V HN 0.984 nan 8.190 nan 0.000 0.431 116 C N 5.275 123.835 119.300 -1.232 0.000 2.446 116 C HA 0.792 5.252 4.460 -0.001 0.000 0.329 116 C C -0.739 173.921 174.990 -0.550 0.000 1.166 116 C CA -0.221 58.232 59.018 -0.943 0.000 1.341 116 C CB 0.685 27.810 27.740 -1.026 0.000 1.970 116 C HN 0.711 nan 8.230 nan 0.000 0.452 117 V N 7.398 127.088 119.914 -0.373 0.000 2.417 117 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 117 V C -0.260 175.782 176.094 -0.087 0.000 1.024 117 V CA -0.335 61.852 62.300 -0.189 0.000 0.861 117 V CB 1.492 33.222 31.823 -0.155 0.000 0.985 117 V HN 0.762 nan 8.190 nan 0.000 0.436 118 L N 6.423 127.638 121.223 -0.014 0.000 2.319 118 L HA 0.602 4.942 4.340 -0.001 0.000 0.281 118 L C -0.828 176.071 176.870 0.050 0.000 1.005 118 L CA -0.347 54.517 54.840 0.039 0.000 0.828 118 L CB 1.458 43.572 42.059 0.091 0.000 1.227 118 L HN 0.438 nan 8.230 nan 0.000 0.415 119 L N 3.432 124.684 121.223 0.048 0.000 2.318 119 L HA 0.707 5.046 4.340 -0.001 0.000 0.277 119 L C -0.050 176.870 176.870 0.083 0.000 1.008 119 L CA 0.006 54.875 54.840 0.049 0.000 0.846 119 L CB 1.556 43.630 42.059 0.025 0.000 1.220 119 L HN 0.722 nan 8.230 nan 0.000 0.423 120 S N 0.666 116.429 115.700 0.104 0.000 2.654 120 S HA 0.366 4.836 4.470 -0.001 0.000 0.267 120 S C -1.049 173.617 174.600 0.110 0.000 1.151 120 S CA -0.688 57.620 58.200 0.181 0.000 0.873 120 S CB 0.652 64.045 63.200 0.323 0.000 1.181 120 S HN 0.673 nan 8.310 nan 0.000 0.489 121 H N -0.526 118.646 119.070 0.170 0.000 2.660 121 H HA 0.609 5.164 4.556 -0.001 0.000 0.374 121 H C 0.712 176.176 175.328 0.227 0.000 1.291 121 H CA 1.081 57.124 56.048 -0.009 0.000 1.437 121 H CB 0.949 30.446 29.762 -0.441 0.000 1.509 121 H HN 0.923 nan 8.280 nan 0.000 0.614 122 G N -0.101 108.933 108.800 0.391 0.000 2.368 122 G HA2 0.319 4.279 3.960 -0.001 0.000 0.293 122 G HA3 0.319 4.279 3.960 -0.001 0.000 0.293 122 G C -1.514 173.558 174.900 0.287 0.000 1.467 122 G CA -0.804 44.552 45.100 0.427 0.000 0.804 122 G HN 0.567 nan 8.290 nan 0.000 0.535 123 E N -0.764 119.571 120.200 0.225 0.000 2.449 123 E HA 0.455 4.804 4.350 -0.001 0.000 0.254 123 E C -0.928 175.720 176.600 0.081 0.000 0.907 123 E CA -1.037 55.447 56.400 0.140 0.000 0.840 123 E CB 1.697 31.481 29.700 0.140 0.000 1.459 123 E HN 0.391 nan 8.360 nan 0.000 0.407 124 E N 0.369 120.601 120.200 0.053 0.000 2.383 124 E HA 0.140 4.490 4.350 -0.001 0.000 0.257 124 E C 0.383 176.995 176.600 0.019 0.000 1.079 124 E CA 1.224 57.644 56.400 0.033 0.000 0.934 124 E CB -0.416 29.298 29.700 0.023 0.000 0.978 124 E HN 0.719 nan 8.360 nan 0.000 0.462 125 G N 4.399 113.210 108.800 0.018 0.000 2.160 125 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.251 125 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.251 125 G C 0.118 175.015 174.900 -0.006 0.000 1.008 125 G CA 0.348 45.450 45.100 0.003 0.000 0.724 125 G HN 0.505 nan 8.290 nan 0.000 0.514 126 I N -0.256 120.316 120.570 0.004 0.000 2.548 126 I HA 0.459 4.628 4.170 -0.001 0.000 0.287 126 I C -0.612 175.505 176.117 -0.001 0.000 1.103 126 I CA -1.117 60.159 61.300 -0.039 0.000 1.049 126 I CB 1.737 39.674 38.000 -0.105 0.000 1.232 126 I HN 0.029 nan 8.210 nan 0.000 0.429 127 I N 6.045 126.616 120.570 0.001 0.000 2.428 127 I HA 0.426 4.595 4.170 -0.001 0.000 0.296 127 I C -1.017 175.134 176.117 0.057 0.000 0.985 127 I CA -0.134 61.222 61.300 0.093 0.000 1.260 127 I CB 1.007 39.080 38.000 0.121 0.000 1.389 127 I HN 0.215 nan 8.210 nan 0.000 0.484 128 F N 5.283 125.335 119.950 0.170 0.000 2.410 128 F HA 0.617 5.144 4.527 -0.000 0.000 0.349 128 F C 0.944 176.920 175.800 0.294 0.000 1.117 128 F CA -0.014 58.120 58.000 0.225 0.000 1.104 128 F CB 1.321 40.467 39.000 0.244 0.000 1.122 128 F HN 0.538 nan 8.300 nan 0.000 0.483 129 G N 0.831 109.876 108.800 0.409 0.000 2.477 129 G HA2 0.326 4.285 3.960 -0.001 0.000 0.304 129 G HA3 0.326 4.285 3.960 -0.001 0.000 0.304 129 G C 0.879 175.998 174.900 0.365 0.000 1.175 129 G CA -0.033 45.239 45.100 0.286 0.000 0.907 129 G HN 0.722 nan 8.290 nan 0.000 0.509 130 T N -1.362 113.257 114.554 0.109 0.000 2.822 130 T HA -0.234 4.116 4.350 -0.001 0.000 0.270 130 T C 1.600 176.451 174.700 0.251 0.000 1.064 130 T CA 2.017 64.118 62.100 0.001 0.000 1.131 130 T CB -0.197 68.595 68.868 -0.126 0.000 0.858 130 T HN 0.616 nan 8.240 nan 0.000 0.483 131 N N 1.275 120.115 118.700 0.233 0.000 2.397 131 N HA 0.309 5.049 4.740 -0.001 0.000 0.190 131 N C 0.755 176.396 175.510 0.219 0.000 1.099 131 N CA 0.463 53.634 53.050 0.202 0.000 0.876 131 N CB 0.532 39.085 38.487 0.109 0.000 1.143 131 N HN 0.623 nan 8.380 nan 0.000 0.468 132 G N 0.362 109.320 108.800 0.263 0.000 2.576 132 G HA2 0.479 4.438 3.960 -0.001 0.000 0.290 132 G HA3 0.479 4.438 3.960 -0.001 0.000 0.290 132 G C -3.447 171.512 174.900 0.098 0.000 1.442 132 G CA -0.952 44.286 45.100 0.230 0.000 0.792 132 G HN -0.054 nan 8.290 nan 0.000 0.491 133 P HA 0.541 nan 4.420 nan 0.000 0.279 133 P C -0.862 176.261 177.300 -0.294 0.000 1.252 133 P CA -0.553 62.112 63.100 -0.725 0.000 0.811 133 P CB 2.308 33.299 31.700 -1.181 0.000 1.035 134 V N 1.503 121.272 119.914 -0.242 0.000 2.817 134 V HA 0.256 4.376 4.120 -0.001 0.000 0.303 134 V C -1.138 174.912 176.094 -0.073 0.000 1.151 134 V CA -0.820 61.422 62.300 -0.096 0.000 0.929 134 V CB 1.938 33.755 31.823 -0.011 0.000 1.030 134 V HN 0.443 nan 8.190 nan 0.000 0.427 135 D N 5.398 125.767 120.400 -0.052 0.000 2.458 135 D HA 0.132 4.771 4.640 -0.001 0.000 0.243 135 D C 1.268 177.566 176.300 -0.003 0.000 1.146 135 D CA 0.206 54.183 54.000 -0.037 0.000 0.877 135 D CB 1.963 42.738 40.800 -0.042 0.000 1.176 135 D HN 0.563 nan 8.370 nan 0.000 0.461 136 L N 2.227 123.451 121.223 0.001 0.000 2.191 136 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 136 L C 2.344 179.208 176.870 -0.010 0.000 1.103 136 L CA 1.013 55.868 54.840 0.024 0.000 0.769 136 L CB -0.272 41.797 42.059 0.016 0.000 0.908 136 L HN 0.261 nan 8.230 nan 0.000 0.438 137 K N 0.964 121.341 120.400 -0.039 0.000 2.026 137 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 137 K C 2.072 178.625 176.600 -0.077 0.000 1.048 137 K CA 1.528 57.773 56.287 -0.070 0.000 0.929 137 K CB -0.149 32.309 32.500 -0.070 0.000 0.713 137 K HN 0.019 nan 8.250 nan 0.000 0.439 138 K N 0.062 120.425 120.400 -0.062 0.000 2.113 138 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 138 K C 1.910 178.481 176.600 -0.048 0.000 1.047 138 K CA 1.684 57.908 56.287 -0.104 0.000 0.928 138 K CB -0.145 32.332 32.500 -0.037 0.000 0.716 138 K HN 0.157 nan 8.250 nan 0.000 0.446 139 I N 0.492 121.146 120.570 0.140 0.000 2.162 139 I HA -0.253 3.916 4.170 -0.001 0.000 0.238 139 I C 2.441 178.810 176.117 0.419 0.000 1.076 139 I CA 1.653 63.184 61.300 0.386 0.000 1.353 139 I CB -0.628 37.593 38.000 0.368 0.000 1.063 139 I HN 0.371 nan 8.210 nan 0.000 0.408 140 T N -1.306 113.346 114.554 0.163 0.000 2.803 140 T HA -0.159 4.191 4.350 -0.001 0.000 0.269 140 T C 1.635 176.380 174.700 0.074 0.000 1.052 140 T CA 1.504 63.611 62.100 0.011 0.000 1.136 140 T CB -0.593 68.045 68.868 -0.383 0.000 0.864 140 T HN 0.173 nan 8.240 nan 0.000 0.467 141 N N 0.873 119.534 118.700 -0.066 0.000 2.364 141 N HA 0.049 4.789 4.740 -0.001 0.000 0.183 141 N C 1.150 176.545 175.510 -0.192 0.000 1.022 141 N CA 0.640 53.589 53.050 -0.169 0.000 0.883 141 N CB -0.665 37.648 38.487 -0.291 0.000 0.965 141 N HN 0.461 nan 8.380 nan 0.000 0.438 142 F N -0.773 119.116 119.950 -0.101 0.000 2.293 142 F HA 0.016 4.543 4.527 -0.001 0.000 0.300 142 F C 1.134 176.636 175.800 -0.497 0.000 1.086 142 F CA 0.649 58.452 58.000 -0.328 0.000 1.375 142 F CB -0.353 38.355 39.000 -0.487 0.000 1.045 142 F HN -0.018 nan 8.300 nan 0.000 0.516 143 F N -0.326 119.703 119.950 0.132 0.000 2.660 143 F HA 0.216 4.742 4.527 -0.000 0.000 0.302 143 F C 1.066 176.869 175.800 0.004 0.000 1.103 143 F CA -0.474 57.541 58.000 0.024 0.000 1.340 143 F CB -0.579 38.448 39.000 0.045 0.000 1.048 143 F HN -0.367 nan 8.300 nan 0.000 0.551 144 R N -0.126 120.427 120.500 0.089 0.000 2.784 144 R HA 0.133 4.472 4.340 -0.001 0.000 0.266 144 R C 1.842 178.166 176.300 0.040 0.000 1.044 144 R CA 0.455 56.583 56.100 0.047 0.000 1.151 144 R CB 0.120 30.417 30.300 -0.005 0.000 1.037 144 R HN 0.318 nan 8.270 nan 0.000 0.478 145 G N 1.223 110.046 108.800 0.039 0.000 2.517 145 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.222 145 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.222 145 G C 0.723 175.638 174.900 0.025 0.000 1.109 145 G CA 1.357 46.480 45.100 0.037 0.000 0.746 145 G HN 0.821 nan 8.290 nan 0.000 0.576 146 D N -0.566 119.841 120.400 0.011 0.000 2.392 146 D HA 0.031 4.671 4.640 -0.001 0.000 0.206 146 D C 2.112 178.410 176.300 -0.003 0.000 1.046 146 D CA -0.047 53.955 54.000 0.004 0.000 0.865 146 D CB -0.334 40.464 40.800 -0.003 0.000 0.969 146 D HN 0.302 nan 8.370 nan 0.000 0.509 147 R N -0.622 119.872 120.500 -0.010 0.000 2.334 147 R HA 0.253 4.593 4.340 -0.001 0.000 0.216 147 R C -0.119 176.167 176.300 -0.023 0.000 0.905 147 R CA 0.011 56.100 56.100 -0.019 0.000 1.064 147 R CB 0.434 30.713 30.300 -0.035 0.000 1.046 147 R HN 0.114 nan 8.270 nan 0.000 0.508 148 C N 1.245 120.541 119.300 -0.007 0.000 3.309 148 C HA 0.307 4.766 4.460 -0.001 0.000 0.335 148 C C 1.032 176.042 174.990 0.033 0.000 1.018 148 C CA -0.850 58.171 59.018 0.005 0.000 1.326 148 C CB 0.367 28.098 27.740 -0.015 0.000 1.752 148 C HN 0.376 nan 8.230 nan 0.000 0.567 149 R N 1.899 122.419 120.500 0.034 0.000 2.148 149 R HA -0.050 4.289 4.340 -0.001 0.000 0.227 149 R C 2.038 178.370 176.300 0.053 0.000 1.103 149 R CA 1.569 57.693 56.100 0.039 0.000 0.983 149 R CB -0.602 29.717 30.300 0.032 0.000 0.874 149 R HN 0.834 nan 8.270 nan 0.000 0.451 150 S N 0.673 116.416 115.700 0.072 0.000 2.474 150 S HA 0.016 4.486 4.470 -0.001 0.000 0.235 150 S C 1.881 176.524 174.600 0.072 0.000 0.997 150 S CA 0.654 58.908 58.200 0.090 0.000 0.949 150 S CB -0.141 63.137 63.200 0.131 0.000 0.766 150 S HN 0.217 nan 8.310 nan 0.000 0.517 151 L N 1.012 122.261 121.223 0.044 0.000 2.693 151 L HA 0.189 4.528 4.340 -0.001 0.000 0.235 151 L C 0.161 177.041 176.870 0.018 0.000 1.127 151 L CA -0.110 54.723 54.840 -0.012 0.000 0.914 151 L CB -0.128 41.886 42.059 -0.076 0.000 1.193 151 L HN 0.127 nan 8.230 nan 0.000 0.502 152 T N 0.993 115.573 114.554 0.043 0.000 2.822 152 T HA 0.204 4.554 4.350 -0.001 0.000 0.288 152 T C 1.188 175.935 174.700 0.078 0.000 0.991 152 T CA 1.159 63.294 62.100 0.059 0.000 1.176 152 T CB 0.563 69.465 68.868 0.056 0.000 0.951 152 T HN 0.595 nan 8.240 nan 0.000 0.526 153 G N 3.112 111.975 108.800 0.103 0.000 2.159 153 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.256 153 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.256 153 G C -0.045 174.976 174.900 0.202 0.000 0.977 153 G CA -0.002 45.194 45.100 0.161 0.000 0.652 153 G HN 0.668 nan 8.290 nan 0.000 0.531 154 K N 1.182 121.631 120.400 0.080 0.000 2.270 154 K HA 0.514 4.834 4.320 -0.001 0.000 0.255 154 K C -2.533 173.960 176.600 -0.178 0.000 0.936 154 K CA -2.175 54.080 56.287 -0.054 0.000 0.809 154 K CB 2.639 35.079 32.500 -0.101 0.000 1.131 154 K HN -0.007 nan 8.250 nan 0.000 0.427 155 P HA -0.023 nan 4.420 nan 0.000 0.263 155 P C -1.210 176.006 177.300 -0.140 0.000 1.195 155 P CA 0.107 62.941 63.100 -0.444 0.000 0.762 155 P CB 0.421 31.677 31.700 -0.740 0.000 0.799 156 K N 4.049 124.445 120.400 -0.007 0.000 2.473 156 K HA 0.384 4.704 4.320 -0.001 0.000 0.246 156 K C -0.234 176.477 176.600 0.186 0.000 1.011 156 K CA -0.504 55.865 56.287 0.136 0.000 0.984 156 K CB 0.789 33.443 32.500 0.258 0.000 1.250 156 K HN 0.433 nan 8.250 nan 0.000 0.454 157 L N 3.281 124.492 121.223 -0.020 0.000 2.276 157 L HA 0.450 4.789 4.340 -0.001 0.000 0.286 157 L C -0.536 176.227 176.870 -0.179 0.000 1.061 157 L CA -0.631 54.191 54.840 -0.029 0.000 0.807 157 L CB 0.162 42.145 42.059 -0.126 0.000 1.177 157 L HN 0.353 nan 8.230 nan 0.000 0.429 158 F N 3.947 123.837 119.950 -0.101 0.000 2.359 158 F HA 0.463 4.989 4.527 -0.001 0.000 0.369 158 F C 0.279 176.042 175.800 -0.062 0.000 1.084 158 F CA -0.530 57.416 58.000 -0.091 0.000 1.096 158 F CB 0.969 39.950 39.000 -0.031 0.000 1.335 158 F HN 0.278 nan 8.300 nan 0.000 0.457 159 I N 5.036 125.601 120.570 -0.007 0.000 2.352 159 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 159 I C -0.462 175.681 176.117 0.043 0.000 1.036 159 I CA -0.259 61.053 61.300 0.020 0.000 1.336 159 I CB 0.708 38.704 38.000 -0.007 0.000 1.407 159 I HN 0.320 nan 8.210 nan 0.000 0.497 160 I N 6.222 126.832 120.570 0.067 0.000 2.389 160 I HA 0.212 4.382 4.170 -0.001 0.000 0.288 160 I C -0.216 175.935 176.117 0.057 0.000 0.999 160 I CA -0.415 60.928 61.300 0.073 0.000 1.129 160 I CB 1.652 39.707 38.000 0.092 0.000 1.288 160 I HN 0.451 nan 8.210 nan 0.000 0.444 161 Q N 6.252 126.084 119.800 0.053 0.000 2.462 161 Q HA 0.858 5.197 4.340 -0.001 0.000 0.247 161 Q C -1.304 174.728 176.000 0.054 0.000 1.044 161 Q CA -0.342 55.487 55.803 0.042 0.000 0.803 161 Q CB 1.273 30.028 28.738 0.028 0.000 1.190 161 Q HN 0.787 nan 8.270 nan 0.000 0.507 162 A N 1.747 124.603 122.820 0.061 0.000 2.566 162 A HA 0.617 4.936 4.320 -0.001 0.000 0.290 162 A C -0.978 176.654 177.584 0.080 0.000 1.071 162 A CA -0.726 51.360 52.037 0.082 0.000 0.658 162 A CB 0.568 19.641 19.000 0.122 0.000 1.285 162 A HN 0.634 nan 8.150 nan 0.000 0.427 163 C N -0.215 119.145 119.300 0.099 0.000 2.520 163 C HA 0.610 5.069 4.460 -0.001 0.000 0.376 163 C C 1.408 176.449 174.990 0.085 0.000 1.268 163 C CA -0.175 58.893 59.018 0.083 0.000 2.414 163 C CB 0.274 28.065 27.740 0.085 0.000 2.521 163 C HN 0.799 nan 8.230 nan 0.000 0.618 164 R N 0.837 121.375 120.500 0.063 0.000 2.616 164 R HA 0.433 4.772 4.340 -0.001 0.000 0.427 164 R C 0.339 176.666 176.300 0.045 0.000 1.030 164 R CA 0.287 56.420 56.100 0.055 0.000 1.133 164 R CB 0.628 30.954 30.300 0.043 0.000 1.444 164 R HN 1.017 nan 8.270 nan 0.000 0.578 165 G N 0.099 108.926 108.800 0.046 0.000 2.339 165 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.275 165 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.275 165 G C -0.268 174.647 174.900 0.024 0.000 1.323 165 G CA -0.165 44.956 45.100 0.033 0.000 0.927 165 G HN -0.011 nan 8.290 nan 0.000 0.486 166 T N -1.717 112.846 114.554 0.015 0.000 3.380 166 T HA 0.527 4.877 4.350 -0.001 0.000 0.289 166 T C -0.016 174.688 174.700 0.006 0.000 1.012 166 T CA 0.056 62.160 62.100 0.007 0.000 0.944 166 T CB 0.302 69.170 68.868 -0.000 0.000 1.172 166 T HN 0.486 nan 8.240 nan 0.000 0.502 167 E N 1.407 121.613 120.200 0.009 0.000 2.266 167 E HA 0.521 4.870 4.350 -0.001 0.000 0.277 167 E C -0.754 175.851 176.600 0.007 0.000 1.018 167 E CA -0.708 55.697 56.400 0.007 0.000 0.840 167 E CB 1.718 31.423 29.700 0.008 0.000 1.082 167 E HN 0.414 nan 8.360 nan 0.000 0.395 168 L N 2.246 123.472 121.223 0.005 0.000 2.296 168 L HA 0.276 4.616 4.340 -0.001 0.000 0.286 168 L C 0.043 176.916 176.870 0.005 0.000 1.023 168 L CA -0.698 54.145 54.840 0.005 0.000 0.812 168 L CB 1.166 43.227 42.059 0.003 0.000 1.223 168 L HN 0.392 nan 8.230 nan 0.000 0.421 169 D N 1.919 122.322 120.400 0.006 0.000 2.380 169 D HA 0.135 4.775 4.640 -0.001 0.000 0.230 169 D C 0.495 176.797 176.300 0.004 0.000 1.154 169 D CA -0.343 53.660 54.000 0.005 0.000 0.859 169 D CB 1.492 42.296 40.800 0.006 0.000 1.045 169 D HN 0.605 nan 8.370 nan 0.000 0.495 170 C N 3.221 122.523 119.300 0.003 0.000 2.472 170 C HA 0.290 4.749 4.460 -0.001 0.000 0.278 170 C C 1.486 176.478 174.990 0.002 0.000 1.447 170 C CA 0.431 59.451 59.018 0.002 0.000 1.773 170 C CB -1.471 26.270 27.740 0.002 0.000 1.793 170 C HN 0.880 nan 8.230 nan 0.000 0.544 171 G N 0.526 109.328 108.800 0.003 0.000 2.804 171 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.230 171 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.230 171 G C -1.016 173.886 174.900 0.002 0.000 1.386 171 G CA 0.072 45.174 45.100 0.003 0.000 0.875 171 G HN 0.574 nan 8.290 nan 0.000 0.557 172 I N -0.759 119.812 120.570 0.002 0.000 2.775 172 I HA 0.498 4.668 4.170 -0.001 0.000 0.295 172 I C -0.116 176.002 176.117 0.002 0.000 1.287 172 I CA -0.961 60.340 61.300 0.002 0.000 1.029 172 I CB 1.855 39.856 38.000 0.002 0.000 1.282 172 I HN 0.712 nan 8.210 nan 0.000 0.426 173 E N 3.650 123.851 120.200 0.001 0.000 2.404 173 E HA 0.322 4.672 4.350 -0.001 0.000 0.261 173 E C -0.330 176.271 176.600 0.001 0.000 1.074 173 E CA 0.140 56.540 56.400 0.001 0.000 0.917 173 E CB 0.579 30.279 29.700 0.001 0.000 0.965 173 E HN 0.694 nan 8.360 nan 0.000 0.433 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.001 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658