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 3dej_1_D DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAX RGTELDCGIX XXXXXXXXXX DATA SEQUENCE XHKIPVDADF LYAYSTAPGY YSWRNSKXXS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFY 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 0.000 176.273 176.300 -0.044 0.000 2.045 34 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 34 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 35 N N 0.019 118.700 118.700 -0.033 0.000 2.362 35 N HA 0.142 4.882 4.740 -0.000 0.000 0.204 35 N C -0.225 175.246 175.510 -0.066 0.000 1.166 35 N CA 0.130 53.153 53.050 -0.046 0.000 0.831 35 N CB 0.743 39.224 38.487 -0.010 0.000 1.008 35 N HN 0.207 nan 8.380 nan 0.000 0.472 36 S N -1.003 114.655 115.700 -0.070 0.000 2.564 36 S HA 0.404 4.874 4.470 -0.000 0.000 0.274 36 S C -0.990 173.558 174.600 -0.088 0.000 1.124 36 S CA -0.956 57.211 58.200 -0.054 0.000 0.869 36 S CB 0.782 64.072 63.200 0.151 0.000 1.105 36 S HN 0.042 nan 8.310 nan 0.000 0.472 37 Y N 1.943 122.247 120.300 0.007 0.000 2.610 37 Y HA 0.237 4.787 4.550 -0.000 0.000 0.332 37 Y C 1.271 177.188 175.900 0.028 0.000 1.201 37 Y CA 0.242 58.343 58.100 0.001 0.000 1.465 37 Y CB 0.570 39.000 38.460 -0.049 0.000 1.283 37 Y HN 0.614 nan 8.280 nan 0.000 0.563 38 K N 3.961 124.507 120.400 0.244 0.000 2.382 38 K HA 0.038 4.358 4.320 -0.000 0.000 0.286 38 K C -0.223 176.531 176.600 0.256 0.000 1.062 38 K CA 0.126 56.539 56.287 0.210 0.000 1.000 38 K CB 0.199 32.849 32.500 0.249 0.000 0.954 38 K HN 0.650 nan 8.250 nan 0.000 0.470 39 M N 3.644 123.334 119.600 0.150 0.000 2.778 39 M HA 0.077 4.557 4.480 -0.000 0.000 0.359 39 M C -0.610 175.754 176.300 0.108 0.000 1.216 39 M CA 0.041 55.414 55.300 0.122 0.000 0.935 39 M CB -0.226 32.403 32.600 0.047 0.000 1.330 39 M HN 0.447 nan 8.290 nan 0.000 0.516 40 D N -1.589 118.873 120.400 0.104 0.000 2.895 40 D HA 0.190 4.830 4.640 -0.000 0.000 0.350 40 D C -0.372 175.918 176.300 -0.017 0.000 1.389 40 D CA -0.331 53.687 54.000 0.031 0.000 0.812 40 D CB -0.064 40.726 40.800 -0.016 0.000 1.164 40 D HN -0.012 nan 8.370 nan 0.000 0.455 41 Y N 0.707 120.998 120.300 -0.014 0.000 2.281 41 Y HA 0.245 4.795 4.550 0.000 0.000 0.337 41 Y C -0.758 175.129 175.900 -0.022 0.000 1.304 41 Y CA -1.768 56.323 58.100 -0.015 0.000 1.465 41 Y CB 0.092 38.542 38.460 -0.016 0.000 1.350 41 Y HN -0.110 nan 8.280 nan 0.000 0.575 42 P HA -0.185 nan 4.420 nan 0.000 0.214 42 P C -0.459 176.869 177.300 0.047 0.000 1.172 42 P CA 1.686 64.827 63.100 0.068 0.000 0.925 42 P CB 0.210 31.947 31.700 0.063 0.000 0.793 43 E N -2.022 118.203 120.200 0.042 0.000 2.267 43 E HA 0.234 4.584 4.350 -0.000 0.000 0.258 43 E C 1.108 177.673 176.600 -0.057 0.000 1.074 43 E CA -0.712 55.679 56.400 -0.016 0.000 0.915 43 E CB 0.436 30.118 29.700 -0.029 0.000 1.186 43 E HN -0.102 nan 8.360 nan 0.000 0.439 44 M N 0.167 119.667 119.600 -0.167 0.000 2.435 44 M HA 0.167 4.647 4.480 -0.000 0.000 0.265 44 M C 0.403 176.514 176.300 -0.315 0.000 1.104 44 M CA 0.800 55.889 55.300 -0.352 0.000 1.140 44 M CB -0.232 31.929 32.600 -0.730 0.000 1.372 44 M HN 0.756 nan 8.290 nan 0.000 0.456 45 G N 1.424 110.137 108.800 -0.145 0.000 2.640 45 G HA2 0.026 3.986 3.960 -0.000 0.000 0.686 45 G HA3 0.026 3.986 3.960 -0.000 0.000 0.686 45 G C -1.013 173.981 174.900 0.158 0.000 1.229 45 G CA -0.965 44.160 45.100 0.041 0.000 0.796 45 G HN 0.306 nan 8.290 nan 0.000 0.654 46 L N -0.419 120.907 121.223 0.172 0.000 2.426 46 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 46 L C 1.111 178.000 176.870 0.031 0.000 1.169 46 L CA -1.043 53.875 54.840 0.130 0.000 0.836 46 L CB 0.897 43.024 42.059 0.114 0.000 1.112 46 L HN 1.108 nan 8.230 nan 0.000 0.465 47 C N 5.252 124.485 119.300 -0.112 0.000 2.357 47 C HA 0.624 5.084 4.460 -0.000 0.000 0.300 47 C C 0.233 175.007 174.990 -0.361 0.000 1.074 47 C CA -0.704 58.033 59.018 -0.468 0.000 1.566 47 C CB -1.708 25.578 27.740 -0.757 0.000 1.791 47 C HN 0.696 nan 8.230 nan 0.000 0.415 48 I N 5.325 125.705 120.570 -0.315 0.000 2.648 48 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 48 I C 0.447 176.444 176.117 -0.200 0.000 1.153 48 I CA 0.453 61.656 61.300 -0.161 0.000 1.426 48 I CB 0.573 38.565 38.000 -0.015 0.000 1.381 48 I HN 0.505 nan 8.210 nan 0.000 0.571 49 I N 7.546 128.052 120.570 -0.107 0.000 2.448 49 I HA 0.361 4.531 4.170 -0.000 0.000 0.281 49 I C -0.490 175.615 176.117 -0.020 0.000 1.027 49 I CA -0.389 60.865 61.300 -0.077 0.000 1.111 49 I CB 0.929 38.889 38.000 -0.066 0.000 1.236 49 I HN 0.315 nan 8.210 nan 0.000 0.452 50 I N 5.701 126.275 120.570 0.006 0.000 2.342 50 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 50 I C 0.133 176.265 176.117 0.026 0.000 1.010 50 I CA -0.118 61.199 61.300 0.028 0.000 1.308 50 I CB 0.936 38.972 38.000 0.061 0.000 1.400 50 I HN 0.635 nan 8.210 nan 0.000 0.488 51 N N 5.454 124.160 118.700 0.010 0.000 2.617 51 N HA 0.255 4.995 4.740 -0.000 0.000 0.263 51 N C -1.203 174.286 175.510 -0.036 0.000 1.074 51 N CA -0.620 52.430 53.050 0.000 0.000 0.841 51 N CB 0.683 39.168 38.487 -0.003 0.000 1.221 51 N HN 0.525 nan 8.380 nan 0.000 0.529 52 N N 2.507 121.182 118.700 -0.042 0.000 2.434 52 N HA 0.134 4.874 4.740 -0.000 0.000 0.272 52 N C 0.429 175.785 175.510 -0.256 0.000 1.040 52 N CA -0.097 52.848 53.050 -0.175 0.000 0.956 52 N CB 2.091 40.501 38.487 -0.129 0.000 1.108 52 N HN 0.618 nan 8.380 nan 0.000 0.481 53 K N 1.513 121.694 120.400 -0.366 0.000 2.380 53 K HA 0.255 4.575 4.320 -0.000 0.000 0.200 53 K C -0.454 175.936 176.600 -0.350 0.000 1.201 53 K CA 0.257 56.395 56.287 -0.248 0.000 0.916 53 K CB 0.516 32.945 32.500 -0.119 0.000 1.187 53 K HN 0.410 nan 8.250 nan 0.000 0.498 54 N N 0.629 119.030 118.700 -0.498 0.000 2.354 54 N HA 0.257 4.997 4.740 -0.000 0.000 0.287 54 N C -1.548 173.685 175.510 -0.463 0.000 1.016 54 N CA -0.360 52.505 53.050 -0.308 0.000 0.871 54 N CB 1.460 39.889 38.487 -0.096 0.000 1.299 54 N HN -0.086 nan 8.380 nan 0.000 0.482 55 F N 0.363 120.348 119.950 0.058 0.000 2.522 55 F HA 0.380 4.907 4.527 -0.000 0.000 0.324 55 F C 1.299 177.182 175.800 0.137 0.000 1.077 55 F CA -0.795 57.234 58.000 0.049 0.000 0.944 55 F CB 0.757 39.747 39.000 -0.017 0.000 1.175 55 F HN 0.276 nan 8.300 nan 0.000 0.468 56 H N 0.649 119.812 119.070 0.156 0.000 2.895 56 H HA -0.010 4.546 4.556 -0.000 0.000 0.371 56 H C 1.092 176.464 175.328 0.073 0.000 1.219 56 H CA 0.009 56.108 56.048 0.086 0.000 1.431 56 H CB 0.966 30.768 29.762 0.066 0.000 1.414 56 H HN 0.672 nan 8.280 nan 0.000 0.617 57 K N 0.356 120.855 120.400 0.165 0.000 2.280 57 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 57 K C 1.648 178.295 176.600 0.079 0.000 1.047 57 K CA 1.708 58.049 56.287 0.090 0.000 0.942 57 K CB 0.054 32.582 32.500 0.048 0.000 0.739 57 K HN 0.295 nan 8.250 nan 0.000 0.457 58 S N 0.257 116.027 115.700 0.116 0.000 2.442 58 S HA -0.149 4.321 4.470 -0.000 0.000 0.236 58 S C 1.870 176.497 174.600 0.044 0.000 1.007 58 S CA 1.550 59.802 58.200 0.086 0.000 0.965 58 S CB -0.504 62.770 63.200 0.125 0.000 0.773 58 S HN 0.780 nan 8.310 nan 0.000 0.504 59 T N -1.953 112.620 114.554 0.031 0.000 2.953 59 T HA 0.377 4.727 4.350 -0.000 0.000 0.247 59 T C 1.792 176.432 174.700 -0.100 0.000 1.029 59 T CA 1.308 63.365 62.100 -0.071 0.000 1.144 59 T CB -0.379 68.398 68.868 -0.151 0.000 0.870 59 T HN 0.556 nan 8.240 nan 0.000 0.446 60 G N 1.114 109.883 108.800 -0.051 0.000 2.217 60 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 60 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 60 G C 0.152 174.997 174.900 -0.091 0.000 0.990 60 G CA 0.215 45.283 45.100 -0.054 0.000 0.627 60 G HN 0.557 nan 8.290 nan 0.000 0.522 61 M N 2.707 122.198 119.600 -0.182 0.000 2.242 61 M HA 0.375 4.855 4.480 -0.000 0.000 0.344 61 M C 1.650 177.903 176.300 -0.078 0.000 1.140 61 M CA 0.408 55.567 55.300 -0.235 0.000 1.160 61 M CB 0.534 32.839 32.600 -0.492 0.000 1.491 61 M HN 0.562 nan 8.290 nan 0.000 0.459 62 T N 0.647 115.191 114.554 -0.016 0.000 2.701 62 T HA 0.195 4.545 4.350 -0.000 0.000 0.303 62 T C 0.503 175.359 174.700 0.262 0.000 1.030 62 T CA -0.728 61.436 62.100 0.107 0.000 1.010 62 T CB 0.278 69.194 68.868 0.080 0.000 1.007 62 T HN 0.584 nan 8.240 nan 0.000 0.532 63 S N 0.401 116.241 115.700 0.234 0.000 2.565 63 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 63 S C 0.545 175.276 174.600 0.219 0.000 1.326 63 S CA -0.663 57.688 58.200 0.252 0.000 1.045 63 S CB 0.121 63.406 63.200 0.142 0.000 0.918 63 S HN 0.502 nan 8.310 nan 0.000 0.505 64 R N 2.682 123.299 120.500 0.196 0.000 2.870 64 R HA 0.140 4.480 4.340 -0.000 0.000 0.254 64 R C 0.296 176.632 176.300 0.061 0.000 1.392 64 R CA -0.199 55.948 56.100 0.078 0.000 1.322 64 R CB 0.185 30.479 30.300 -0.011 0.000 1.205 64 R HN 0.681 nan 8.270 nan 0.000 0.597 65 S N 0.037 115.786 115.700 0.081 0.000 2.601 65 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 65 S C 1.238 175.884 174.600 0.077 0.000 1.305 65 S CA 0.256 58.499 58.200 0.072 0.000 1.022 65 S CB 1.662 64.909 63.200 0.078 0.000 0.940 65 S HN 0.766 nan 8.310 nan 0.000 0.525 66 G N 0.903 109.745 108.800 0.070 0.000 2.176 66 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 66 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 66 G C 0.771 175.713 174.900 0.071 0.000 0.979 66 G CA 0.605 45.753 45.100 0.080 0.000 0.641 66 G HN 1.106 nan 8.290 nan 0.000 0.530 67 T N -0.326 114.259 114.554 0.052 0.000 3.067 67 T HA 0.103 4.453 4.350 -0.000 0.000 0.261 67 T C 1.903 176.622 174.700 0.032 0.000 1.110 67 T CA 1.649 63.773 62.100 0.041 0.000 1.113 67 T CB -0.217 68.665 68.868 0.023 0.000 0.917 67 T HN 0.322 nan 8.240 nan 0.000 0.499 68 D N 0.749 121.166 120.400 0.028 0.000 2.149 68 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 68 D C 2.196 178.513 176.300 0.028 0.000 0.972 68 D CA 0.715 54.728 54.000 0.022 0.000 0.835 68 D CB -0.212 40.599 40.800 0.018 0.000 0.966 68 D HN 0.307 nan 8.370 nan 0.000 0.476 69 V N 1.554 121.491 119.914 0.040 0.000 2.392 69 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 69 V C 1.927 178.045 176.094 0.040 0.000 1.059 69 V CA 1.690 64.016 62.300 0.043 0.000 1.051 69 V CB -0.361 31.498 31.823 0.061 0.000 0.658 69 V HN 0.058 nan 8.190 nan 0.000 0.455 70 D N 0.334 120.761 120.400 0.045 0.000 2.085 70 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 70 D C 2.308 178.625 176.300 0.028 0.000 0.981 70 D CA 1.655 55.679 54.000 0.041 0.000 0.834 70 D CB -0.505 40.328 40.800 0.054 0.000 0.992 70 D HN 0.374 nan 8.370 nan 0.000 0.457 71 A N 1.268 124.104 122.820 0.027 0.000 1.892 71 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 71 A C 2.298 179.892 177.584 0.017 0.000 1.188 71 A CA 2.811 54.860 52.037 0.020 0.000 0.631 71 A CB -0.893 18.114 19.000 0.012 0.000 0.822 71 A HN 0.257 nan 8.150 nan 0.000 0.447 72 A N 0.043 122.872 122.820 0.015 0.000 1.858 72 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 72 A C 2.071 179.660 177.584 0.008 0.000 1.190 72 A CA 2.115 54.159 52.037 0.012 0.000 0.617 72 A CB -0.775 18.232 19.000 0.012 0.000 0.827 72 A HN 0.576 nan 8.150 nan 0.000 0.443 73 N N 0.290 118.994 118.700 0.006 0.000 2.061 73 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 73 N C 1.633 177.129 175.510 -0.024 0.000 1.030 73 N CA 1.955 54.999 53.050 -0.009 0.000 0.856 73 N CB -0.546 37.937 38.487 -0.006 0.000 1.023 73 N HN 0.483 nan 8.380 nan 0.000 0.424 74 L N 0.516 121.738 121.223 -0.002 0.000 1.989 74 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 74 L C 2.729 179.643 176.870 0.074 0.000 1.071 74 L CA 1.322 56.182 54.840 0.032 0.000 0.749 74 L CB -0.517 41.599 42.059 0.096 0.000 0.890 74 L HN 0.215 nan 8.230 nan 0.000 0.431 75 R N -0.084 120.449 120.500 0.056 0.000 2.134 75 R HA -0.256 4.084 4.340 -0.000 0.000 0.248 75 R C 2.334 178.662 176.300 0.047 0.000 1.143 75 R CA 2.072 58.204 56.100 0.052 0.000 0.957 75 R CB -0.208 30.107 30.300 0.024 0.000 0.867 75 R HN 0.385 nan 8.270 nan 0.000 0.441 76 E N -0.750 119.457 120.200 0.012 0.000 2.046 76 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 76 E C 1.805 178.383 176.600 -0.037 0.000 0.982 76 E CA 1.857 58.252 56.400 -0.007 0.000 0.800 76 E CB 0.027 29.716 29.700 -0.019 0.000 0.756 76 E HN 0.554 nan 8.360 nan 0.000 0.449 77 T N -0.968 113.529 114.554 -0.096 0.000 2.881 77 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 77 T C 1.682 176.198 174.700 -0.306 0.000 1.068 77 T CA 0.830 62.798 62.100 -0.220 0.000 1.131 77 T CB -0.346 68.333 68.868 -0.314 0.000 0.871 77 T HN 0.006 nan 8.240 nan 0.000 0.479 78 F N 1.131 121.004 119.950 -0.129 0.000 2.317 78 F HA 0.402 4.929 4.527 0.000 0.000 0.293 78 F C 2.708 178.512 175.800 0.006 0.000 1.085 78 F CA -0.307 57.610 58.000 -0.139 0.000 1.390 78 F CB -0.318 38.528 39.000 -0.257 0.000 1.077 78 F HN -0.046 nan 8.300 nan 0.000 0.517 79 R N 0.518 121.121 120.500 0.172 0.000 2.117 79 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 79 R C 2.123 178.469 176.300 0.077 0.000 1.143 79 R CA 1.440 57.608 56.100 0.114 0.000 0.968 79 R CB -0.462 29.875 30.300 0.061 0.000 0.863 79 R HN 0.176 nan 8.270 nan 0.000 0.444 80 N N 0.364 119.083 118.700 0.031 0.000 2.443 80 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 80 N C 0.872 176.384 175.510 0.005 0.000 1.037 80 N CA 0.930 53.976 53.050 -0.006 0.000 0.896 80 N CB 0.160 38.613 38.487 -0.057 0.000 0.959 80 N HN 0.270 nan 8.380 nan 0.000 0.442 81 L N 0.049 121.305 121.223 0.055 0.000 2.667 81 L HA 0.186 4.526 4.340 -0.000 0.000 0.232 81 L C 0.271 177.193 176.870 0.086 0.000 1.138 81 L CA 0.091 54.978 54.840 0.079 0.000 0.921 81 L CB 0.253 42.364 42.059 0.085 0.000 1.180 81 L HN -0.078 nan 8.230 nan 0.000 0.487 82 K N -1.562 118.881 120.400 0.071 0.000 3.365 82 K HA -0.190 4.130 4.320 -0.000 0.000 0.291 82 K C -0.645 175.917 176.600 -0.064 0.000 1.295 82 K CA 0.402 56.687 56.287 -0.004 0.000 0.851 82 K CB -1.879 30.598 32.500 -0.038 0.000 1.406 82 K HN 0.126 nan 8.250 nan 0.000 0.506 83 Y N 1.455 121.776 120.300 0.034 0.000 2.299 83 Y HA 0.114 4.664 4.550 -0.000 0.000 0.326 83 Y C 1.099 176.991 175.900 -0.014 0.000 1.164 83 Y CA -0.362 57.741 58.100 0.005 0.000 1.234 83 Y CB 0.969 39.425 38.460 -0.006 0.000 1.219 83 Y HN 0.047 nan 8.280 nan 0.000 0.497 84 E N 3.441 123.712 120.200 0.118 0.000 1.852 84 E HA 0.191 4.541 4.350 -0.000 0.000 0.276 84 E C -0.994 175.633 176.600 0.045 0.000 1.163 84 E CA -0.322 56.113 56.400 0.059 0.000 1.117 84 E CB -0.045 29.670 29.700 0.025 0.000 1.124 84 E HN 0.415 nan 8.360 nan 0.000 0.458 85 V N 3.784 123.722 119.914 0.040 0.000 2.843 85 V HA 0.137 4.257 4.120 -0.000 0.000 0.305 85 V C 0.565 176.652 176.094 -0.012 0.000 1.065 85 V CA 0.301 62.595 62.300 -0.011 0.000 1.116 85 V CB 0.807 32.634 31.823 0.007 0.000 0.968 85 V HN 0.576 nan 8.190 nan 0.000 0.487 86 R N 2.612 123.094 120.500 -0.030 0.000 2.574 86 R HA 0.465 4.805 4.340 -0.000 0.000 0.288 86 R C -1.334 174.953 176.300 -0.022 0.000 1.004 86 R CA -0.787 55.304 56.100 -0.015 0.000 0.895 86 R CB 1.629 31.927 30.300 -0.003 0.000 1.191 86 R HN 0.690 nan 8.270 nan 0.000 0.444 87 N N 1.727 120.420 118.700 -0.012 0.000 2.408 87 N HA 0.312 5.052 4.740 -0.000 0.000 0.280 87 N C -1.099 174.408 175.510 -0.005 0.000 1.002 87 N CA -0.659 52.385 53.050 -0.011 0.000 0.907 87 N CB 1.406 39.889 38.487 -0.007 0.000 1.161 87 N HN 0.153 nan 8.380 nan 0.000 0.488 88 K N 1.146 121.544 120.400 -0.002 0.000 2.166 88 K HA 0.564 4.884 4.320 -0.000 0.000 0.245 88 K C -0.718 175.879 176.600 -0.005 0.000 0.967 88 K CA -0.723 55.564 56.287 0.001 0.000 0.863 88 K CB 1.069 33.576 32.500 0.011 0.000 1.107 88 K HN 0.465 nan 8.250 nan 0.000 0.436 89 N N 1.140 119.833 118.700 -0.011 0.000 2.277 89 N HA 0.157 4.897 4.740 -0.000 0.000 0.286 89 N C -1.540 173.944 175.510 -0.042 0.000 1.140 89 N CA -0.545 52.489 53.050 -0.027 0.000 0.799 89 N CB 1.849 40.319 38.487 -0.027 0.000 1.596 89 N HN 0.546 nan 8.380 nan 0.000 0.473 90 D N 0.548 120.899 120.400 -0.081 0.000 2.704 90 D HA -0.185 4.455 4.640 -0.000 0.000 0.232 90 D C -0.392 175.863 176.300 -0.074 0.000 1.183 90 D CA 0.792 54.717 54.000 -0.126 0.000 0.647 90 D CB -1.009 39.715 40.800 -0.127 0.000 1.013 90 D HN 0.347 nan 8.370 nan 0.000 0.415 91 L N 0.050 121.248 121.223 -0.043 0.000 2.418 91 L HA 0.381 4.721 4.340 -0.000 0.000 0.265 91 L C 1.640 178.510 176.870 -0.001 0.000 1.143 91 L CA -0.494 54.342 54.840 -0.006 0.000 0.809 91 L CB 0.859 42.929 42.059 0.018 0.000 1.124 91 L HN 0.205 nan 8.230 nan 0.000 0.456 92 T N -1.497 113.065 114.554 0.013 0.000 2.788 92 T HA 0.183 4.533 4.350 -0.000 0.000 0.280 92 T C 1.151 175.882 174.700 0.051 0.000 0.984 92 T CA -0.532 61.576 62.100 0.014 0.000 0.972 92 T CB 0.819 69.696 68.868 0.015 0.000 1.039 92 T HN 0.753 nan 8.240 nan 0.000 0.530 93 R N 0.675 121.214 120.500 0.065 0.000 2.081 93 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 93 R C 1.829 178.176 176.300 0.077 0.000 1.131 93 R CA 1.689 57.840 56.100 0.085 0.000 0.960 93 R CB -0.652 29.704 30.300 0.092 0.000 0.856 93 R HN 0.712 nan 8.270 nan 0.000 0.436 94 E N 0.941 121.180 120.200 0.064 0.000 2.106 94 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 94 E C 1.884 178.515 176.600 0.052 0.000 0.984 94 E CA 1.490 57.926 56.400 0.060 0.000 0.806 94 E CB 0.024 29.754 29.700 0.050 0.000 0.750 94 E HN 0.515 nan 8.360 nan 0.000 0.458 95 E N 0.205 120.432 120.200 0.046 0.000 2.106 95 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 95 E C 2.023 178.648 176.600 0.042 0.000 0.984 95 E CA 0.717 57.139 56.400 0.036 0.000 0.806 95 E CB -0.057 29.661 29.700 0.031 0.000 0.750 95 E HN 0.274 nan 8.360 nan 0.000 0.458 96 I N 0.491 121.100 120.570 0.065 0.000 2.142 96 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 96 I C 2.328 178.502 176.117 0.095 0.000 1.078 96 I CA 0.843 62.197 61.300 0.090 0.000 1.343 96 I CB -0.239 37.829 38.000 0.114 0.000 1.046 96 I HN -0.002 nan 8.210 nan 0.000 0.405 97 V N 0.484 120.465 119.914 0.111 0.000 2.282 97 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 97 V C 2.442 178.502 176.094 -0.057 0.000 1.057 97 V CA 2.014 64.395 62.300 0.136 0.000 1.032 97 V CB -0.726 31.215 31.823 0.197 0.000 0.645 97 V HN 0.445 nan 8.190 nan 0.000 0.447 98 E N -0.449 119.733 120.200 -0.030 0.000 2.058 98 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 98 E C 2.171 178.703 176.600 -0.114 0.000 0.997 98 E CA 1.634 57.989 56.400 -0.076 0.000 0.801 98 E CB -0.196 29.489 29.700 -0.024 0.000 0.746 98 E HN 0.422 nan 8.360 nan 0.000 0.450 99 L N 0.843 122.035 121.223 -0.052 0.000 1.970 99 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 99 L C 2.271 179.108 176.870 -0.054 0.000 1.071 99 L CA 1.852 56.678 54.840 -0.023 0.000 0.751 99 L CB -0.588 41.494 42.059 0.038 0.000 0.889 99 L HN 0.155 nan 8.230 nan 0.000 0.432 100 M N -0.722 118.845 119.600 -0.055 0.000 2.082 100 M HA -0.272 4.208 4.480 -0.000 0.000 0.258 100 M C 2.493 178.431 176.300 -0.603 0.000 1.071 100 M CA 1.960 57.216 55.300 -0.074 0.000 1.103 100 M CB -1.445 31.225 32.600 0.117 0.000 1.307 100 M HN 0.306 nan 8.290 nan 0.000 0.409 101 R N 0.339 120.136 120.500 -1.171 0.000 2.140 101 R HA -0.219 4.121 4.340 -0.000 0.000 0.250 101 R C 1.581 177.570 176.300 -0.519 0.000 1.150 101 R CA 2.247 57.609 56.100 -1.230 0.000 0.966 101 R CB -0.131 29.671 30.300 -0.831 0.000 0.869 101 R HN 0.362 nan 8.270 nan 0.000 0.445 102 D N -0.921 119.289 120.400 -0.317 0.000 2.137 102 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 102 D C 1.892 178.126 176.300 -0.111 0.000 0.970 102 D CA 0.963 54.864 54.000 -0.165 0.000 0.837 102 D CB -0.111 40.629 40.800 -0.100 0.000 0.981 102 D HN 0.073 nan 8.370 nan 0.000 0.475 103 V N 1.433 121.307 119.914 -0.067 0.000 2.407 103 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 103 V C 2.485 178.609 176.094 0.051 0.000 1.055 103 V CA 1.990 64.330 62.300 0.067 0.000 1.049 103 V CB -0.668 31.305 31.823 0.250 0.000 0.662 103 V HN 0.272 nan 8.190 nan 0.000 0.455 104 S N -0.964 114.567 115.700 -0.282 0.000 2.453 104 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 104 S C 1.920 176.398 174.600 -0.203 0.000 1.005 104 S CA 0.752 58.650 58.200 -0.503 0.000 0.949 104 S CB -0.252 62.363 63.200 -0.975 0.000 0.774 104 S HN 0.479 nan 8.310 nan 0.000 0.510 105 K N 1.112 121.426 120.400 -0.144 0.000 2.296 105 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 105 K C 0.834 177.420 176.600 -0.023 0.000 1.048 105 K CA 0.257 56.497 56.287 -0.077 0.000 0.966 105 K CB -0.034 32.414 32.500 -0.087 0.000 0.754 105 K HN 0.610 nan 8.250 nan 0.000 0.466 106 E N 0.623 120.826 120.200 0.005 0.000 2.718 106 E HA -0.063 4.287 4.350 -0.000 0.000 0.263 106 E C -0.160 176.455 176.600 0.026 0.000 1.434 106 E CA 0.302 56.690 56.400 -0.020 0.000 1.106 106 E CB 0.326 29.960 29.700 -0.109 0.000 1.029 106 E HN 0.037 nan 8.360 nan 0.000 0.631 107 D N -0.084 120.279 120.400 -0.063 0.000 2.440 107 D HA 0.106 4.746 4.640 -0.000 0.000 0.239 107 D C -0.472 175.778 176.300 -0.083 0.000 1.084 107 D CA -0.218 53.777 54.000 -0.008 0.000 0.843 107 D CB 0.423 41.213 40.800 -0.017 0.000 1.097 107 D HN 0.486 nan 8.370 nan 0.000 0.531 108 H N 1.888 120.929 119.070 -0.049 0.000 2.505 108 H HA 0.101 4.657 4.556 -0.000 0.000 0.289 108 H C 1.437 176.717 175.328 -0.080 0.000 1.052 108 H CA -0.214 55.795 56.048 -0.065 0.000 1.156 108 H CB 0.795 30.505 29.762 -0.086 0.000 1.507 108 H HN 0.277 nan 8.280 nan 0.000 0.548 109 S N 1.129 116.859 115.700 0.051 0.000 2.374 109 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 109 S C 2.014 176.654 174.600 0.066 0.000 1.037 109 S CA 1.208 59.436 58.200 0.047 0.000 1.024 109 S CB 0.082 63.315 63.200 0.055 0.000 0.861 109 S HN 0.380 nan 8.310 nan 0.000 0.456 110 K N 0.862 121.292 120.400 0.051 0.000 2.365 110 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 110 K C 0.564 177.197 176.600 0.054 0.000 1.042 110 K CA 0.315 56.656 56.287 0.091 0.000 0.987 110 K CB 0.052 32.580 32.500 0.046 0.000 0.779 110 K HN 0.383 nan 8.250 nan 0.000 0.484 111 R N 0.441 120.910 120.500 -0.052 0.000 2.357 111 R HA 0.146 4.486 4.340 -0.000 0.000 0.296 111 R C 1.066 177.169 176.300 -0.328 0.000 1.052 111 R CA -0.088 55.952 56.100 -0.100 0.000 0.988 111 R CB 1.255 31.548 30.300 -0.012 0.000 1.025 111 R HN -0.113 nan 8.270 nan 0.000 0.469 112 S N 0.718 116.251 115.700 -0.277 0.000 2.414 112 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 112 S C 0.715 175.140 174.600 -0.291 0.000 1.022 112 S CA 1.176 59.147 58.200 -0.382 0.000 0.958 112 S CB 0.224 63.390 63.200 -0.057 0.000 0.797 112 S HN 0.790 nan 8.310 nan 0.000 0.493 113 S N -1.151 114.452 115.700 -0.162 0.000 2.873 113 S HA 0.697 5.167 4.470 -0.000 0.000 0.303 113 S C -1.524 173.104 174.600 0.047 0.000 1.222 113 S CA -0.807 57.322 58.200 -0.118 0.000 0.923 113 S CB 1.161 64.283 63.200 -0.129 0.000 1.286 113 S HN 0.292 nan 8.310 nan 0.000 0.571 114 F N 0.240 120.055 119.950 -0.225 0.000 2.635 114 F HA 0.728 5.255 4.527 0.000 0.000 0.314 114 F C -2.122 173.379 175.800 -0.498 0.000 1.119 114 F CA -0.530 57.287 58.000 -0.304 0.000 1.000 114 F CB 1.783 40.527 39.000 -0.426 0.000 1.278 114 F HN 0.611 nan 8.300 nan 0.000 0.446 115 V N 4.505 123.525 119.914 -1.490 0.000 2.686 115 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 115 V C -1.221 173.900 176.094 -1.623 0.000 1.065 115 V CA -0.925 60.506 62.300 -1.449 0.000 0.894 115 V CB 1.644 32.667 31.823 -1.333 0.000 1.004 115 V HN 1.024 nan 8.190 nan 0.000 0.424 116 C N 5.915 124.402 119.300 -1.357 0.000 2.442 116 C HA 0.788 5.248 4.460 -0.000 0.000 0.335 116 C C -0.677 174.076 174.990 -0.395 0.000 1.134 116 C CA -0.170 58.336 59.018 -0.853 0.000 1.344 116 C CB 0.434 27.712 27.740 -0.770 0.000 1.956 116 C HN 0.728 nan 8.230 nan 0.000 0.438 117 V N 7.495 127.254 119.914 -0.258 0.000 2.398 117 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 117 V C -0.103 175.997 176.094 0.009 0.000 1.026 117 V CA -0.293 61.954 62.300 -0.088 0.000 0.868 117 V CB 1.507 33.279 31.823 -0.084 0.000 0.982 117 V HN 0.778 nan 8.190 nan 0.000 0.443 118 L N 6.446 127.716 121.223 0.077 0.000 2.296 118 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 118 L C -0.762 176.168 176.870 0.099 0.000 1.023 118 L CA -0.360 54.538 54.840 0.097 0.000 0.812 118 L CB 1.343 43.477 42.059 0.124 0.000 1.223 118 L HN 0.440 nan 8.230 nan 0.000 0.421 119 L N 3.305 124.580 121.223 0.086 0.000 2.342 119 L HA 0.735 5.075 4.340 -0.000 0.000 0.276 119 L C -0.116 176.809 176.870 0.091 0.000 0.997 119 L CA -0.031 54.860 54.840 0.084 0.000 0.838 119 L CB 1.618 43.715 42.059 0.063 0.000 1.224 119 L HN 0.682 nan 8.230 nan 0.000 0.416 120 S N 0.287 116.054 115.700 0.112 0.000 2.671 120 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 120 S C -1.554 173.145 174.600 0.165 0.000 1.166 120 S CA -0.707 57.599 58.200 0.177 0.000 0.868 120 S CB 1.102 64.462 63.200 0.266 0.000 1.190 120 S HN 0.593 nan 8.310 nan 0.000 0.494 121 H N 0.265 119.483 119.070 0.247 0.000 2.548 121 H HA 0.654 5.210 4.556 -0.000 0.000 0.331 121 H C 0.493 175.981 175.328 0.267 0.000 1.093 121 H CA 0.585 56.710 56.048 0.129 0.000 1.367 121 H CB 1.027 30.702 29.762 -0.146 0.000 1.455 121 H HN 0.835 nan 8.280 nan 0.000 0.519 122 G N 2.031 111.002 108.800 0.284 0.000 2.690 122 G HA2 0.475 4.435 3.960 -0.000 0.000 0.293 122 G HA3 0.475 4.435 3.960 -0.000 0.000 0.293 122 G C -0.879 174.048 174.900 0.045 0.000 1.399 122 G CA -0.717 44.446 45.100 0.104 0.000 0.890 122 G HN 0.523 nan 8.290 nan 0.000 0.485 123 E N -0.471 119.696 120.200 -0.056 0.000 2.469 123 E HA 0.424 4.774 4.350 -0.000 0.000 0.246 123 E C -0.760 175.797 176.600 -0.072 0.000 0.969 123 E CA -0.918 55.453 56.400 -0.049 0.000 0.881 123 E CB 1.323 30.990 29.700 -0.054 0.000 1.320 123 E HN 0.430 nan 8.360 nan 0.000 0.421 124 E N 0.202 120.356 120.200 -0.077 0.000 2.406 124 E HA 0.166 4.516 4.350 -0.000 0.000 0.258 124 E C 0.434 176.977 176.600 -0.095 0.000 1.043 124 E CA 1.190 57.535 56.400 -0.092 0.000 0.929 124 E CB -0.177 29.464 29.700 -0.100 0.000 0.969 124 E HN 0.689 nan 8.360 nan 0.000 0.462 125 G N 4.193 112.946 108.800 -0.077 0.000 2.148 125 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 125 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 125 G C 0.212 175.065 174.900 -0.079 0.000 0.981 125 G CA 0.449 45.509 45.100 -0.068 0.000 0.670 125 G HN 0.645 nan 8.290 nan 0.000 0.528 126 I N -1.240 119.270 120.570 -0.099 0.000 2.769 126 I HA 0.789 4.959 4.170 -0.000 0.000 0.298 126 I C -0.085 175.938 176.117 -0.157 0.000 1.128 126 I CA -1.732 59.468 61.300 -0.166 0.000 1.031 126 I CB 2.071 39.897 38.000 -0.291 0.000 1.235 126 I HN 0.068 nan 8.210 nan 0.000 0.423 127 I N 0.724 121.212 120.570 -0.135 0.000 2.693 127 I HA 0.601 4.771 4.170 -0.000 0.000 0.303 127 I C -1.659 174.385 176.117 -0.123 0.000 1.025 127 I CA -0.819 60.447 61.300 -0.057 0.000 1.086 127 I CB 1.802 39.841 38.000 0.064 0.000 1.268 127 I HN 0.479 nan 8.210 nan 0.000 0.440 128 F N 2.711 122.733 119.950 0.119 0.000 2.410 128 F HA 0.678 5.205 4.527 -0.000 0.000 0.349 128 F C 1.284 177.218 175.800 0.222 0.000 1.117 128 F CA 0.139 58.226 58.000 0.145 0.000 1.104 128 F CB 1.561 40.620 39.000 0.098 0.000 1.122 128 F HN 0.751 nan 8.300 nan 0.000 0.483 129 G N 0.950 109.973 108.800 0.373 0.000 2.611 129 G HA2 0.280 4.240 3.960 -0.000 0.000 0.273 129 G HA3 0.280 4.240 3.960 -0.000 0.000 0.273 129 G C 0.874 175.964 174.900 0.316 0.000 1.305 129 G CA 0.099 45.354 45.100 0.258 0.000 1.010 129 G HN 0.675 nan 8.290 nan 0.000 0.509 130 T N -1.354 113.256 114.554 0.094 0.000 2.857 130 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 130 T C 1.879 176.508 174.700 -0.119 0.000 1.048 130 T CA 1.498 63.585 62.100 -0.022 0.000 1.139 130 T CB -0.195 68.547 68.868 -0.211 0.000 0.874 130 T HN 0.559 nan 8.240 nan 0.000 0.455 131 N N 2.361 120.951 118.700 -0.184 0.000 2.336 131 N HA 0.259 4.999 4.740 -0.000 0.000 0.177 131 N C 0.980 176.507 175.510 0.028 0.000 1.018 131 N CA 0.852 53.780 53.050 -0.203 0.000 0.878 131 N CB -0.349 38.038 38.487 -0.166 0.000 0.997 131 N HN 0.609 nan 8.380 nan 0.000 0.433 132 G N -0.434 108.451 108.800 0.142 0.000 2.749 132 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 132 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 132 G C -3.287 171.859 174.900 0.409 0.000 1.352 132 G CA -1.018 44.238 45.100 0.260 0.000 0.789 132 G HN 0.034 nan 8.290 nan 0.000 0.509 133 P HA 0.586 nan 4.420 nan 0.000 0.284 133 P C -0.896 176.369 177.300 -0.059 0.000 1.258 133 P CA -0.642 62.398 63.100 -0.099 0.000 0.824 133 P CB 2.104 33.614 31.700 -0.316 0.000 1.038 134 V N 1.615 121.459 119.914 -0.117 0.000 2.638 134 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 134 V C -0.296 175.748 176.094 -0.083 0.000 1.052 134 V CA -0.720 61.553 62.300 -0.046 0.000 0.885 134 V CB 1.825 33.666 31.823 0.029 0.000 0.999 134 V HN 0.432 nan 8.190 nan 0.000 0.424 135 D N 3.145 123.504 120.400 -0.067 0.000 2.401 135 D HA 0.183 4.823 4.640 -0.000 0.000 0.254 135 D C 1.190 177.458 176.300 -0.053 0.000 1.192 135 D CA 0.166 54.120 54.000 -0.076 0.000 0.885 135 D CB 1.690 42.445 40.800 -0.076 0.000 1.147 135 D HN 0.395 nan 8.370 nan 0.000 0.478 136 L N 2.958 124.147 121.223 -0.058 0.000 2.089 136 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 136 L C 2.266 179.086 176.870 -0.084 0.000 1.079 136 L CA 1.543 56.351 54.840 -0.053 0.000 0.758 136 L CB -0.225 41.800 42.059 -0.057 0.000 0.891 136 L HN 0.278 nan 8.230 nan 0.000 0.433 137 K N 0.168 120.504 120.400 -0.107 0.000 2.152 137 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 137 K C 2.025 178.549 176.600 -0.127 0.000 1.048 137 K CA 1.404 57.612 56.287 -0.131 0.000 0.933 137 K CB -0.091 32.329 32.500 -0.133 0.000 0.721 137 K HN 0.069 nan 8.250 nan 0.000 0.447 138 K N 0.700 121.040 120.400 -0.100 0.000 2.097 138 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 138 K C 1.917 178.453 176.600 -0.108 0.000 1.050 138 K CA 1.581 57.788 56.287 -0.133 0.000 0.938 138 K CB -0.222 32.244 32.500 -0.056 0.000 0.718 138 K HN 0.368 nan 8.250 nan 0.000 0.442 139 I N -0.380 120.239 120.570 0.083 0.000 2.703 139 I HA -0.093 4.077 4.170 -0.000 0.000 0.259 139 I C 1.509 177.856 176.117 0.382 0.000 1.151 139 I CA 1.491 62.998 61.300 0.345 0.000 1.470 139 I CB -0.471 37.726 38.000 0.328 0.000 1.112 139 I HN 0.282 nan 8.210 nan 0.000 0.437 140 T N -1.370 113.225 114.554 0.068 0.000 2.995 140 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 140 T C 1.587 176.437 174.700 0.251 0.000 1.091 140 T CA 0.940 63.051 62.100 0.018 0.000 1.128 140 T CB -0.591 68.114 68.868 -0.272 0.000 0.891 140 T HN 0.300 nan 8.240 nan 0.000 0.492 141 N N 0.705 119.424 118.700 0.033 0.000 2.396 141 N HA 0.111 4.851 4.740 -0.000 0.000 0.180 141 N C 1.054 176.540 175.510 -0.040 0.000 1.028 141 N CA 0.368 53.379 53.050 -0.066 0.000 0.893 141 N CB -0.585 37.763 38.487 -0.231 0.000 0.967 141 N HN 0.394 nan 8.380 nan 0.000 0.440 142 F N -0.535 119.448 119.950 0.054 0.000 2.333 142 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 142 F C 1.181 176.748 175.800 -0.387 0.000 1.083 142 F CA 0.804 58.667 58.000 -0.228 0.000 1.395 142 F CB -0.308 38.437 39.000 -0.425 0.000 1.056 142 F HN 0.000 nan 8.300 nan 0.000 0.529 143 F N -1.072 119.060 119.950 0.303 0.000 2.678 143 F HA 0.236 4.763 4.527 0.000 0.000 0.305 143 F C 1.003 176.977 175.800 0.290 0.000 1.090 143 F CA -0.438 57.679 58.000 0.195 0.000 1.272 143 F CB -0.252 38.857 39.000 0.182 0.000 1.060 143 F HN -0.436 nan 8.300 nan 0.000 0.576 144 R N 0.891 121.665 120.500 0.456 0.000 2.458 144 R HA 0.074 4.415 4.340 -0.000 0.000 0.303 144 R C 1.712 178.146 176.300 0.224 0.000 1.013 144 R CA 0.530 56.866 56.100 0.393 0.000 1.026 144 R CB 0.298 30.694 30.300 0.160 0.000 0.948 144 R HN 0.436 nan 8.270 nan 0.000 0.417 145 G N 3.830 112.772 108.800 0.237 0.000 2.900 145 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.255 145 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.255 145 G C 0.897 175.837 174.900 0.067 0.000 1.105 145 G CA 1.582 46.755 45.100 0.123 0.000 0.735 145 G HN 0.873 nan 8.290 nan 0.000 0.652 146 D N -0.312 120.124 120.400 0.060 0.000 2.378 146 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 146 D C 2.002 178.313 176.300 0.018 0.000 1.012 146 D CA 0.621 54.640 54.000 0.031 0.000 0.905 146 D CB -0.095 40.720 40.800 0.025 0.000 0.895 146 D HN 0.510 nan 8.370 nan 0.000 0.532 147 R N -1.162 119.350 120.500 0.021 0.000 2.513 147 R HA 0.174 4.514 4.340 -0.000 0.000 0.245 147 R C -0.377 175.909 176.300 -0.023 0.000 0.908 147 R CA -0.076 56.026 56.100 0.002 0.000 1.023 147 R CB 0.766 31.068 30.300 0.003 0.000 1.338 147 R HN 0.127 nan 8.270 nan 0.000 0.575 148 C N 1.694 120.980 119.300 -0.024 0.000 3.335 148 C HA 0.424 4.884 4.460 -0.000 0.000 0.217 148 C C 1.345 176.306 174.990 -0.048 0.000 1.330 148 C CA -0.723 58.253 59.018 -0.070 0.000 1.470 148 C CB -0.378 27.279 27.740 -0.139 0.000 1.806 148 C HN 0.459 nan 8.230 nan 0.000 0.468 149 R N 1.050 121.535 120.500 -0.025 0.000 2.127 149 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 149 R C 2.149 178.438 176.300 -0.019 0.000 1.134 149 R CA 1.938 58.030 56.100 -0.013 0.000 0.975 149 R CB -0.044 30.253 30.300 -0.004 0.000 0.865 149 R HN 0.799 nan 8.270 nan 0.000 0.447 150 S N 0.352 116.040 115.700 -0.019 0.000 2.507 150 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 150 S C 1.631 176.196 174.600 -0.059 0.000 0.988 150 S CA 0.745 58.943 58.200 -0.003 0.000 0.944 150 S CB 0.030 63.272 63.200 0.069 0.000 0.762 150 S HN 0.256 nan 8.310 nan 0.000 0.526 151 L N 0.926 122.075 121.223 -0.123 0.000 2.766 151 L HA 0.203 4.543 4.340 -0.000 0.000 0.242 151 L C 0.108 176.910 176.870 -0.113 0.000 1.136 151 L CA -0.143 54.591 54.840 -0.177 0.000 0.933 151 L CB 0.107 41.980 42.059 -0.310 0.000 1.241 151 L HN 0.110 nan 8.230 nan 0.000 0.522 152 T N 0.652 115.174 114.554 -0.054 0.000 2.866 152 T HA 0.188 4.538 4.350 -0.000 0.000 0.293 152 T C 1.235 175.936 174.700 0.001 0.000 1.005 152 T CA 1.295 63.390 62.100 -0.009 0.000 1.162 152 T CB 0.652 69.525 68.868 0.008 0.000 0.968 152 T HN 0.608 nan 8.240 nan 0.000 0.530 153 G N 3.081 111.901 108.800 0.033 0.000 2.199 153 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 153 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 153 G C 0.047 175.014 174.900 0.112 0.000 0.982 153 G CA 0.133 45.284 45.100 0.084 0.000 0.632 153 G HN 0.666 nan 8.290 nan 0.000 0.529 154 K N 1.508 121.892 120.400 -0.027 0.000 2.207 154 K HA 0.516 4.836 4.320 -0.000 0.000 0.255 154 K C -2.588 173.809 176.600 -0.339 0.000 0.941 154 K CA -2.156 54.036 56.287 -0.159 0.000 0.825 154 K CB 2.419 34.791 32.500 -0.212 0.000 1.119 154 K HN -0.023 nan 8.250 nan 0.000 0.430 155 P HA 0.042 nan 4.420 nan 0.000 0.270 155 P C -1.290 175.718 177.300 -0.486 0.000 1.242 155 P CA -0.198 62.480 63.100 -0.704 0.000 0.768 155 P CB 0.393 31.454 31.700 -1.065 0.000 0.820 156 K N 4.004 124.099 120.400 -0.508 0.000 2.299 156 K HA 0.373 4.693 4.320 -0.000 0.000 0.268 156 K C -0.067 176.234 176.600 -0.499 0.000 1.075 156 K CA -0.202 55.775 56.287 -0.517 0.000 0.936 156 K CB 0.441 32.508 32.500 -0.723 0.000 1.228 156 K HN 0.407 nan 8.250 nan 0.000 0.454 157 L N 4.091 124.969 121.223 -0.576 0.000 2.276 157 L HA 0.454 4.794 4.340 -0.000 0.000 0.286 157 L C -0.610 175.837 176.870 -0.705 0.000 1.061 157 L CA -0.586 53.977 54.840 -0.462 0.000 0.807 157 L CB 0.339 42.193 42.059 -0.342 0.000 1.177 157 L HN 0.409 nan 8.230 nan 0.000 0.429 158 F N 3.971 123.766 119.950 -0.258 0.000 2.449 158 F HA 0.505 5.032 4.527 0.000 0.000 0.342 158 F C 0.046 175.796 175.800 -0.084 0.000 1.127 158 F CA -0.379 57.512 58.000 -0.181 0.000 0.975 158 F CB 1.604 40.554 39.000 -0.084 0.000 1.146 158 F HN 0.243 nan 8.300 nan 0.000 0.444 159 I N 5.391 126.014 120.570 0.088 0.000 2.354 159 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 159 I C -0.895 175.325 176.117 0.172 0.000 1.007 159 I CA -0.441 60.962 61.300 0.170 0.000 1.167 159 I CB 1.133 39.245 38.000 0.187 0.000 1.320 159 I HN 0.369 nan 8.210 nan 0.000 0.458 160 I N 6.287 126.940 120.570 0.140 0.000 2.328 160 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 160 I C -0.067 176.144 176.117 0.156 0.000 1.012 160 I CA -0.435 60.924 61.300 0.098 0.000 1.195 160 I CB 1.261 39.242 38.000 -0.031 0.000 1.350 160 I HN 0.429 nan 8.210 nan 0.000 0.464 161 Q N 6.343 126.249 119.800 0.177 0.000 2.563 161 Q HA 0.813 5.153 4.340 -0.000 0.000 0.232 161 Q C -1.106 174.952 176.000 0.097 0.000 1.106 161 Q CA -0.285 55.620 55.803 0.169 0.000 0.913 161 Q CB 0.984 29.850 28.738 0.214 0.000 1.175 161 Q HN 0.795 nan 8.270 nan 0.000 0.540 165 G N 0.013 108.797 108.800 -0.028 0.000 2.313 165 G HA2 0.062 4.022 3.960 -0.000 0.000 0.296 165 G HA3 0.062 4.022 3.960 -0.000 0.000 0.296 165 G C 0.156 175.059 174.900 0.005 0.000 1.356 165 G CA -0.012 45.065 45.100 -0.038 0.000 0.833 165 G HN -0.068 nan 8.290 nan 0.000 0.552 166 T N -1.723 112.813 114.554 -0.029 0.000 3.169 166 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 166 T C 0.425 175.074 174.700 -0.085 0.000 1.111 166 T CA 0.469 62.556 62.100 -0.022 0.000 1.010 166 T CB 0.214 69.047 68.868 -0.058 0.000 0.984 166 T HN 0.319 nan 8.240 nan 0.000 0.537 167 E N 1.609 121.714 120.200 -0.159 0.000 2.338 167 E HA 0.355 4.705 4.350 -0.000 0.000 0.272 167 E C -0.408 176.151 176.600 -0.069 0.000 1.029 167 E CA -0.225 56.005 56.400 -0.282 0.000 0.872 167 E CB 0.970 30.236 29.700 -0.724 0.000 1.015 167 E HN 0.542 nan 8.360 nan 0.000 0.417 168 L N 2.682 123.917 121.223 0.021 0.000 2.307 168 L HA 0.303 4.643 4.340 -0.000 0.000 0.284 168 L C 0.493 177.566 176.870 0.339 0.000 1.023 168 L CA -0.849 54.137 54.840 0.243 0.000 0.810 168 L CB 1.302 43.452 42.059 0.151 0.000 1.231 168 L HN 0.255 nan 8.230 nan 0.000 0.423 169 D N 1.395 122.061 120.400 0.444 0.000 2.325 169 D HA 0.094 4.734 4.640 -0.000 0.000 0.251 169 D C 0.566 176.976 176.300 0.183 0.000 1.196 169 D CA -0.201 53.982 54.000 0.304 0.000 0.866 169 D CB 1.648 42.518 40.800 0.117 0.000 1.101 169 D HN 0.616 nan 8.370 nan 0.000 0.476 170 C N 3.342 122.721 119.300 0.131 0.000 2.450 170 C HA 0.233 4.693 4.460 -0.000 0.000 0.279 170 C C 1.440 176.463 174.990 0.054 0.000 1.335 170 C CA 0.947 60.011 59.018 0.077 0.000 1.749 170 C CB -1.382 26.390 27.740 0.054 0.000 1.963 170 C HN 0.916 nan 8.230 nan 0.000 0.501 171 G N -0.043 108.790 108.800 0.054 0.000 2.828 171 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.463 171 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.463 171 G C -0.752 174.163 174.900 0.025 0.000 1.394 171 G CA -0.057 45.064 45.100 0.035 0.000 0.862 171 G HN 0.401 nan 8.290 nan 0.000 0.540 186 K N 0.827 121.294 120.400 0.111 0.000 2.395 186 K HA 0.627 4.947 4.320 -0.000 0.000 0.247 186 K C -1.070 175.564 176.600 0.056 0.000 0.973 186 K CA -0.766 55.557 56.287 0.060 0.000 0.828 186 K CB 2.948 35.493 32.500 0.074 0.000 1.272 186 K HN 0.220 nan 8.250 nan 0.000 0.439 187 I N -1.640 118.960 120.570 0.050 0.000 2.934 187 I HA 0.590 4.760 4.170 -0.000 0.000 0.306 187 I C -2.572 173.585 176.117 0.067 0.000 1.110 187 I CA -2.694 58.642 61.300 0.060 0.000 1.019 187 I CB 1.569 39.610 38.000 0.067 0.000 1.227 187 I HN 0.331 nan 8.210 nan 0.000 0.434 188 P HA 0.105 nan 4.420 nan 0.000 0.271 188 P C 0.962 178.322 177.300 0.101 0.000 1.216 188 P CA -0.567 62.577 63.100 0.075 0.000 0.771 188 P CB 1.159 32.904 31.700 0.075 0.000 0.864 189 V N -0.721 119.245 119.914 0.086 0.000 2.867 189 V HA -0.159 3.961 4.120 -0.000 0.000 0.260 189 V C 1.056 177.246 176.094 0.161 0.000 1.099 189 V CA 1.772 64.141 62.300 0.115 0.000 1.122 189 V CB -0.701 31.164 31.823 0.071 0.000 0.708 189 V HN 0.418 nan 8.190 nan 0.000 0.490 190 D N 0.644 121.107 120.400 0.104 0.000 2.350 190 D HA 0.320 4.960 4.640 -0.000 0.000 0.213 190 D C 1.146 177.600 176.300 0.256 0.000 1.031 190 D CA 0.802 54.831 54.000 0.048 0.000 0.861 190 D CB 0.669 41.445 40.800 -0.041 0.000 0.926 190 D HN 0.673 nan 8.370 nan 0.000 0.520 191 A N 0.852 123.836 122.820 0.273 0.000 2.406 191 A HA 0.135 4.455 4.320 -0.000 0.000 0.243 191 A C 0.498 178.300 177.584 0.363 0.000 1.082 191 A CA 0.083 52.288 52.037 0.281 0.000 0.786 191 A CB 0.326 19.435 19.000 0.182 0.000 1.029 191 A HN 0.251 nan 8.150 nan 0.000 0.495 192 D N -1.604 118.963 120.400 0.278 0.000 2.947 192 D HA -0.151 4.489 4.640 -0.000 0.000 0.224 192 D C -0.872 175.420 176.300 -0.013 0.000 1.132 192 D CA 1.349 55.445 54.000 0.161 0.000 0.801 192 D CB -1.757 39.097 40.800 0.091 0.000 1.097 192 D HN 0.399 nan 8.370 nan 0.000 0.431 193 F N 0.222 120.189 119.950 0.029 0.000 2.495 193 F HA 0.597 5.124 4.527 -0.000 0.000 0.327 193 F C 0.388 176.103 175.800 -0.140 0.000 1.103 193 F CA -0.908 57.042 58.000 -0.084 0.000 0.949 193 F CB 1.842 40.808 39.000 -0.056 0.000 1.142 193 F HN -0.104 nan 8.300 nan 0.000 0.457 194 L N 4.359 125.524 121.223 -0.097 0.000 2.385 194 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 194 L C -1.832 174.930 176.870 -0.180 0.000 0.990 194 L CA -0.588 54.231 54.840 -0.035 0.000 0.821 194 L CB 1.346 43.466 42.059 0.102 0.000 1.279 194 L HN 0.523 nan 8.230 nan 0.000 0.412 195 Y N 4.074 124.477 120.300 0.171 0.000 2.338 195 Y HA 0.611 5.161 4.550 -0.000 0.000 0.328 195 Y C 0.276 176.168 175.900 -0.013 0.000 0.965 195 Y CA -0.776 57.330 58.100 0.011 0.000 1.208 195 Y CB 1.816 40.199 38.460 -0.129 0.000 1.132 195 Y HN 0.605 nan 8.280 nan 0.000 0.469 196 A N 4.308 127.202 122.820 0.124 0.000 2.582 196 A HA 0.490 4.810 4.320 -0.000 0.000 0.336 196 A C -1.201 176.420 177.584 0.062 0.000 1.445 196 A CA -0.467 51.685 52.037 0.192 0.000 0.997 196 A CB -0.653 18.564 19.000 0.363 0.000 1.148 196 A HN 0.702 nan 8.150 nan 0.000 0.514 197 Y N 1.183 121.454 120.300 -0.048 0.000 2.304 197 Y HA 0.162 4.712 4.550 -0.000 0.000 0.327 197 Y C 1.973 177.428 175.900 -0.741 0.000 1.209 197 Y CA 0.757 58.723 58.100 -0.223 0.000 1.299 197 Y CB 1.266 39.647 38.460 -0.131 0.000 1.249 197 Y HN 0.779 nan 8.280 nan 0.000 0.519 198 S N -0.360 114.943 115.700 -0.662 0.000 2.383 198 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 198 S C 0.506 174.833 174.600 -0.455 0.000 1.026 198 S CA 1.098 58.695 58.200 -1.006 0.000 0.981 198 S CB -0.289 62.705 63.200 -0.343 0.000 0.818 198 S HN 0.635 nan 8.310 nan 0.000 0.472 199 T N 1.185 115.606 114.554 -0.220 0.000 2.887 199 T HA 0.773 5.123 4.350 -0.000 0.000 0.292 199 T C -0.141 174.490 174.700 -0.115 0.000 1.087 199 T CA -0.437 61.587 62.100 -0.127 0.000 1.009 199 T CB 1.608 70.446 68.868 -0.051 0.000 1.203 199 T HN 0.455 nan 8.240 nan 0.000 0.518 200 A N 1.763 124.508 122.820 -0.125 0.000 2.492 200 A HA 0.475 4.795 4.320 -0.000 0.000 0.236 200 A C -2.412 175.175 177.584 0.005 0.000 1.078 200 A CA -0.879 51.093 52.037 -0.109 0.000 0.773 200 A CB -0.934 17.928 19.000 -0.230 0.000 1.023 200 A HN 0.533 nan 8.150 nan 0.000 0.504 201 P HA 0.262 nan 4.420 nan 0.000 0.264 201 P C 0.949 178.294 177.300 0.075 0.000 1.193 201 P CA 1.823 64.886 63.100 -0.063 0.000 0.763 201 P CB 0.586 32.217 31.700 -0.115 0.000 0.810 202 G N 1.376 110.162 108.800 -0.022 0.000 2.199 202 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 202 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 202 G C -0.238 174.545 174.900 -0.194 0.000 0.982 202 G CA -0.335 44.693 45.100 -0.120 0.000 0.632 202 G HN 0.431 nan 8.290 nan 0.000 0.529 203 Y N -0.580 119.691 120.300 -0.048 0.000 2.376 203 Y HA 0.633 5.183 4.550 -0.000 0.000 0.325 203 Y C 0.681 176.579 175.900 -0.004 0.000 1.199 203 Y CA -1.206 56.890 58.100 -0.007 0.000 1.206 203 Y CB 0.622 39.084 38.460 0.004 0.000 1.229 203 Y HN 0.186 nan 8.280 nan 0.000 0.480 204 Y N 0.845 121.163 120.300 0.030 0.000 2.480 204 Y HA 0.165 4.715 4.550 -0.000 0.000 0.338 204 Y C 0.284 176.088 175.900 -0.160 0.000 1.220 204 Y CA 0.194 58.215 58.100 -0.133 0.000 1.430 204 Y CB 0.705 38.996 38.460 -0.280 0.000 1.311 204 Y HN 0.473 nan 8.280 nan 0.000 0.575 205 S N 5.548 120.714 115.700 -0.890 0.000 2.433 205 S HA 0.263 4.733 4.470 -0.000 0.000 0.310 205 S C -1.397 172.677 174.600 -0.876 0.000 1.097 205 S CA -0.600 57.220 58.200 -0.634 0.000 1.103 205 S CB 0.022 62.994 63.200 -0.381 0.000 0.992 205 S HN 0.632 nan 8.310 nan 0.000 0.469 206 W N 4.799 125.733 121.300 -0.609 0.000 2.437 206 W HA 0.394 5.054 4.660 0.000 0.000 0.312 206 W C 0.914 177.058 176.519 -0.625 0.000 1.242 206 W CA -0.436 56.461 57.345 -0.748 0.000 1.340 206 W CB 0.382 28.844 29.460 -1.663 0.000 1.327 206 W HN 0.400 nan 8.180 nan 0.000 0.476 207 R N 3.230 123.717 120.500 -0.022 0.000 2.589 207 R HA 0.336 4.676 4.340 -0.000 0.000 0.293 207 R C -0.769 175.708 176.300 0.295 0.000 0.963 207 R CA -0.742 55.429 56.100 0.118 0.000 0.905 207 R CB 1.239 31.577 30.300 0.063 0.000 1.144 207 R HN 0.583 nan 8.270 nan 0.000 0.459 208 N N 0.451 119.349 118.700 0.330 0.000 2.284 208 N HA 0.105 4.845 4.740 -0.000 0.000 0.300 208 N C -0.234 175.409 175.510 0.223 0.000 1.047 208 N CA -0.485 52.761 53.050 0.326 0.000 0.821 208 N CB 1.677 40.404 38.487 0.400 0.000 1.337 208 N HN 0.444 nan 8.380 nan 0.000 0.482 209 S N 1.618 117.429 115.700 0.185 0.000 2.653 209 S HA 0.017 4.487 4.470 -0.000 0.000 0.233 209 S C 0.092 174.763 174.600 0.118 0.000 0.970 209 S CA 0.635 58.917 58.200 0.136 0.000 0.947 209 S CB -0.201 63.071 63.200 0.120 0.000 0.771 209 S HN 0.513 nan 8.310 nan 0.000 0.538 214 W N 2.570 123.922 121.300 0.088 0.000 2.338 214 W HA 0.023 4.683 4.660 0.000 0.000 0.304 214 W C 1.880 178.240 176.519 -0.266 0.000 1.212 214 W CA 0.995 58.191 57.345 -0.248 0.000 1.264 214 W CB -1.218 28.009 29.460 -0.388 0.000 1.142 214 W HN 0.815 nan 8.180 nan 0.000 0.512 215 F N 0.920 120.897 119.950 0.045 0.000 2.084 215 F HA -0.171 4.356 4.527 -0.000 0.000 0.296 215 F C 2.118 177.932 175.800 0.023 0.000 1.111 215 F CA 1.420 59.425 58.000 0.008 0.000 1.224 215 F CB -0.870 38.151 39.000 0.035 0.000 0.991 215 F HN -0.325 nan 8.300 nan 0.000 0.471 216 I N 0.462 120.962 120.570 -0.117 0.000 2.286 216 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 216 I C 2.382 178.417 176.117 -0.138 0.000 1.115 216 I CA 1.220 62.395 61.300 -0.209 0.000 1.392 216 I CB -1.528 36.459 38.000 -0.022 0.000 1.065 216 I HN 0.366 nan 8.210 nan 0.000 0.418 217 Q N 0.657 120.446 119.800 -0.018 0.000 1.975 217 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 217 Q C 2.408 178.405 176.000 -0.005 0.000 0.990 217 Q CA 2.681 58.508 55.803 0.040 0.000 0.845 217 Q CB 0.041 28.889 28.738 0.182 0.000 0.913 217 Q HN 0.439 nan 8.270 nan 0.000 0.420 218 S N 0.800 116.481 115.700 -0.030 0.000 2.399 218 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 218 S C 1.770 176.325 174.600 -0.075 0.000 1.022 218 S CA 0.837 59.031 58.200 -0.010 0.000 0.983 218 S CB -0.256 62.929 63.200 -0.025 0.000 0.803 218 S HN 0.270 nan 8.310 nan 0.000 0.480 219 L N 1.627 122.710 121.223 -0.233 0.000 1.994 219 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 219 L C 2.278 179.040 176.870 -0.179 0.000 1.071 219 L CA 1.694 56.372 54.840 -0.270 0.000 0.745 219 L CB -1.012 40.715 42.059 -0.554 0.000 0.892 219 L HN 0.310 nan 8.230 nan 0.000 0.431 220 C N -0.338 118.850 119.300 -0.187 0.000 2.425 220 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 220 C C 2.992 177.916 174.990 -0.111 0.000 1.280 220 C CA 0.574 59.486 59.018 -0.176 0.000 1.744 220 C CB -1.650 26.005 27.740 -0.142 0.000 1.989 220 C HN 0.728 nan 8.230 nan 0.000 0.491 221 A N -0.281 122.507 122.820 -0.054 0.000 1.873 221 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 221 A C 2.011 179.600 177.584 0.008 0.000 1.186 221 A CA 1.872 53.899 52.037 -0.016 0.000 0.616 221 A CB -0.513 18.505 19.000 0.029 0.000 0.823 221 A HN 0.461 nan 8.150 nan 0.000 0.442 222 M N -0.700 118.935 119.600 0.058 0.000 2.349 222 M HA 0.150 4.630 4.480 -0.000 0.000 0.266 222 M C 1.887 178.303 176.300 0.193 0.000 1.076 222 M CA 0.768 56.184 55.300 0.193 0.000 1.126 222 M CB -0.526 32.200 32.600 0.210 0.000 1.392 222 M HN 0.399 nan 8.290 nan 0.000 0.440 223 L N -0.122 121.129 121.223 0.047 0.000 1.976 223 L HA -0.288 4.052 4.340 -0.000 0.000 0.209 223 L C 2.368 179.216 176.870 -0.037 0.000 1.071 223 L CA 1.807 56.640 54.840 -0.011 0.000 0.746 223 L CB -0.621 41.309 42.059 -0.215 0.000 0.890 223 L HN 0.316 nan 8.230 nan 0.000 0.432 224 K N -0.386 119.956 120.400 -0.097 0.000 2.032 224 K HA -0.299 4.021 4.320 -0.000 0.000 0.209 224 K C 2.031 178.578 176.600 -0.089 0.000 1.048 224 K CA 1.919 58.146 56.287 -0.100 0.000 0.927 224 K CB -0.596 31.839 32.500 -0.109 0.000 0.712 224 K HN 0.265 nan 8.250 nan 0.000 0.441 225 Q N -0.959 118.761 119.800 -0.134 0.000 2.291 225 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 225 Q C 0.523 176.248 176.000 -0.460 0.000 0.976 225 Q CA 1.351 56.952 55.803 -0.338 0.000 0.875 225 Q CB 0.177 28.623 28.738 -0.486 0.000 0.927 225 Q HN 0.609 nan 8.270 nan 0.000 0.450 226 Y N -3.075 117.259 120.300 0.057 0.000 2.437 226 Y HA 0.356 4.906 4.550 -0.000 0.000 0.266 226 Y C 1.678 177.687 175.900 0.183 0.000 1.077 226 Y CA 0.051 58.218 58.100 0.112 0.000 1.235 226 Y CB -0.142 38.394 38.460 0.127 0.000 1.303 226 Y HN 0.077 nan 8.280 nan 0.000 0.536 227 A N 0.976 123.971 122.820 0.293 0.000 1.971 227 A HA -0.264 4.056 4.320 -0.000 0.000 0.222 227 A C 1.647 179.509 177.584 0.465 0.000 1.182 227 A CA 2.412 54.657 52.037 0.346 0.000 0.649 227 A CB -0.756 18.306 19.000 0.104 0.000 0.818 227 A HN 0.599 nan 8.150 nan 0.000 0.458 228 D N -2.635 117.939 120.400 0.289 0.000 2.427 228 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 228 D C 0.934 177.213 176.300 -0.035 0.000 1.157 228 D CA 0.211 54.293 54.000 0.136 0.000 0.828 228 D CB 0.210 41.007 40.800 -0.005 0.000 0.974 228 D HN 0.496 nan 8.370 nan 0.000 0.498 229 K N -0.444 120.112 120.400 0.261 0.000 2.658 229 K HA 0.259 4.579 4.320 -0.000 0.000 0.202 229 K C 0.201 177.064 176.600 0.438 0.000 1.563 229 K CA -0.036 56.402 56.287 0.253 0.000 1.129 229 K CB 1.540 34.175 32.500 0.225 0.000 1.507 229 K HN 0.015 nan 8.250 nan 0.000 0.581 230 L N 1.940 123.463 121.223 0.500 0.000 2.346 230 L HA 0.325 4.665 4.340 -0.000 0.000 0.274 230 L C -0.043 177.067 176.870 0.401 0.000 1.007 230 L CA -0.832 54.269 54.840 0.435 0.000 0.818 230 L CB 1.896 44.123 42.059 0.280 0.000 1.284 230 L HN 0.077 nan 8.230 nan 0.000 0.424 231 E N 1.322 121.658 120.200 0.226 0.000 2.414 231 E HA -0.117 4.233 4.350 -0.000 0.000 0.263 231 E C 0.555 177.107 176.600 -0.080 0.000 1.000 231 E CA 0.154 56.374 56.400 -0.300 0.000 0.914 231 E CB 0.671 30.040 29.700 -0.551 0.000 0.948 231 E HN 0.437 nan 8.360 nan 0.000 0.444 232 F N 4.964 124.761 119.950 -0.255 0.000 2.184 232 F HA -0.283 4.244 4.527 -0.000 0.000 0.301 232 F C 1.764 177.542 175.800 -0.038 0.000 1.076 232 F CA 1.480 59.435 58.000 -0.074 0.000 1.295 232 F CB 0.032 38.933 39.000 -0.164 0.000 1.026 232 F HN 0.480 nan 8.300 nan 0.000 0.494 233 M N -0.833 118.617 119.600 -0.250 0.000 2.123 233 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 233 M C 2.291 178.514 176.300 -0.128 0.000 1.069 233 M CA 1.687 56.822 55.300 -0.276 0.000 1.133 233 M CB -1.809 30.659 32.600 -0.220 0.000 1.356 233 M HN 0.294 nan 8.290 nan 0.000 0.415 234 H N -0.272 118.739 119.070 -0.098 0.000 2.421 234 H HA -0.058 4.499 4.556 0.000 0.000 0.298 234 H C 2.177 177.434 175.328 -0.118 0.000 1.087 234 H CA 0.898 56.896 56.048 -0.084 0.000 1.330 234 H CB 0.059 29.793 29.762 -0.047 0.000 1.388 234 H HN 0.286 nan 8.280 nan 0.000 0.526 235 I N 0.620 121.214 120.570 0.040 0.000 2.113 235 I HA -0.288 3.882 4.170 -0.000 0.000 0.238 235 I C 2.193 178.286 176.117 -0.040 0.000 1.070 235 I CA 1.138 62.446 61.300 0.013 0.000 1.332 235 I CB -0.243 37.861 38.000 0.173 0.000 1.044 235 I HN 0.244 nan 8.210 nan 0.000 0.402 236 L N 0.204 121.337 121.223 -0.150 0.000 2.127 236 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 236 L C 2.635 179.487 176.870 -0.030 0.000 1.089 236 L CA 1.569 56.328 54.840 -0.134 0.000 0.757 236 L CB -1.013 40.862 42.059 -0.305 0.000 0.899 236 L HN 0.358 nan 8.230 nan 0.000 0.434 237 T N -0.952 113.583 114.554 -0.031 0.000 2.746 237 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 237 T C 2.028 176.726 174.700 -0.004 0.000 1.039 237 T CA 1.155 63.254 62.100 -0.001 0.000 1.142 237 T CB -0.179 68.699 68.868 0.016 0.000 0.866 237 T HN 0.303 nan 8.240 nan 0.000 0.444 238 R N 0.380 120.861 120.500 -0.031 0.000 2.115 238 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 238 R C 2.456 178.777 176.300 0.035 0.000 1.111 238 R CA 0.752 56.834 56.100 -0.030 0.000 0.976 238 R CB -0.524 29.697 30.300 -0.132 0.000 0.870 238 R HN 0.250 nan 8.270 nan 0.000 0.445 239 V N 1.598 121.540 119.914 0.048 0.000 2.594 239 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 239 V C 1.360 177.526 176.094 0.119 0.000 1.069 239 V CA 1.626 63.977 62.300 0.085 0.000 1.082 239 V CB -0.523 31.353 31.823 0.089 0.000 0.680 239 V HN 0.324 nan 8.190 nan 0.000 0.469 240 N N 0.054 118.810 118.700 0.094 0.000 2.290 240 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 240 N C 1.936 177.489 175.510 0.072 0.000 1.016 240 N CA 0.913 54.016 53.050 0.088 0.000 0.871 240 N CB -0.325 38.195 38.487 0.056 0.000 0.987 240 N HN 0.390 nan 8.380 nan 0.000 0.431 241 R N 1.185 121.719 120.500 0.057 0.000 2.075 241 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 241 R C 1.993 178.343 176.300 0.083 0.000 1.126 241 R CA 1.350 57.483 56.100 0.055 0.000 0.963 241 R CB 0.002 30.322 30.300 0.034 0.000 0.858 241 R HN 0.116 nan 8.270 nan 0.000 0.435 242 K N -0.043 120.419 120.400 0.102 0.000 2.026 242 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 242 K C 1.720 178.439 176.600 0.199 0.000 1.048 242 K CA 1.633 58.013 56.287 0.155 0.000 0.929 242 K CB 0.013 32.611 32.500 0.164 0.000 0.713 242 K HN 0.070 nan 8.250 nan 0.000 0.439 243 V N 0.978 120.950 119.914 0.096 0.000 2.759 243 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 243 V C 2.225 178.396 176.094 0.130 0.000 1.080 243 V CA 1.718 64.019 62.300 0.002 0.000 1.101 243 V CB -0.295 31.567 31.823 0.066 0.000 0.698 243 V HN 0.518 nan 8.190 nan 0.000 0.477 244 A N 0.569 123.464 122.820 0.126 0.000 1.887 244 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 244 A C 2.260 179.901 177.584 0.095 0.000 1.198 244 A CA 1.599 53.702 52.037 0.111 0.000 0.628 244 A CB -0.451 18.591 19.000 0.070 0.000 0.847 244 A HN 0.560 nan 8.150 nan 0.000 0.449 245 T N -3.630 110.976 114.554 0.087 0.000 3.092 245 T HA 0.333 4.683 4.350 -0.000 0.000 0.258 245 T C 0.738 175.453 174.700 0.024 0.000 1.031 245 T CA 0.568 62.696 62.100 0.045 0.000 0.925 245 T CB 0.340 69.227 68.868 0.032 0.000 1.036 245 T HN 0.457 nan 8.240 nan 0.000 0.544 246 E N -0.441 119.806 120.200 0.079 0.000 2.572 246 E HA 0.343 4.693 4.350 -0.000 0.000 0.220 246 E C -0.816 175.582 176.600 -0.337 0.000 0.945 246 E CA -0.205 56.156 56.400 -0.064 0.000 1.070 246 E CB 0.699 30.396 29.700 -0.005 0.000 1.090 246 E HN 0.493 nan 8.360 nan 0.000 0.506 247 F N 0.711 120.432 119.950 -0.381 0.000 2.598 247 F HA 0.484 5.011 4.527 0.000 0.000 0.327 247 F C -0.162 175.219 175.800 -0.700 0.000 1.057 247 F CA -0.894 56.626 58.000 -0.801 0.000 0.957 247 F CB 2.092 40.256 39.000 -1.393 0.000 1.278 247 F HN -0.265 nan 8.300 nan 0.000 0.484 248 E N 0.649 120.447 120.200 -0.670 0.000 2.649 248 E HA 0.249 4.599 4.350 -0.000 0.000 0.308 248 E C -1.527 175.004 176.600 -0.115 0.000 1.017 248 E CA -0.584 55.674 56.400 -0.237 0.000 0.848 248 E CB 1.300 30.897 29.700 -0.172 0.000 1.240 248 E HN 0.634 nan 8.360 nan 0.000 0.421 249 S N 3.473 119.134 115.700 -0.064 0.000 2.593 249 S HA 0.495 4.965 4.470 -0.000 0.000 0.269 249 S C -0.393 174.144 174.600 -0.105 0.000 1.334 249 S CA -0.429 57.640 58.200 -0.218 0.000 1.015 249 S CB 0.491 63.080 63.200 -1.017 0.000 0.912 249 S HN 0.454 nan 8.310 nan 0.000 0.541 250 F N 1.201 121.097 119.950 -0.089 0.000 2.562 250 F HA 0.613 5.140 4.527 -0.000 0.000 0.319 250 F C -0.294 175.559 175.800 0.088 0.000 1.154 250 F CA -0.170 57.858 58.000 0.047 0.000 0.931 250 F CB 1.876 40.875 39.000 -0.002 0.000 1.198 250 F HN 0.810 nan 8.300 nan 0.000 0.444 251 S N 4.326 119.923 115.700 -0.171 0.000 2.588 251 S HA 0.523 4.993 4.470 -0.000 0.000 0.275 251 S C -0.774 173.551 174.600 -0.460 0.000 1.130 251 S CA -0.509 57.617 58.200 -0.124 0.000 0.855 251 S CB 0.969 64.274 63.200 0.176 0.000 1.116 251 S HN 0.555 nan 8.310 nan 0.000 0.472 252 F N 2.129 122.075 119.950 -0.007 0.000 2.974 252 F HA 0.363 4.890 4.527 -0.000 0.000 0.292 252 F C 0.389 176.193 175.800 0.006 0.000 1.209 252 F CA -0.309 57.665 58.000 -0.042 0.000 1.366 252 F CB 0.463 39.483 39.000 0.034 0.000 1.033 252 F HN 0.422 nan 8.300 nan 0.000 0.516 253 D N -0.060 120.429 120.400 0.148 0.000 2.333 253 D HA 0.271 4.911 4.640 -0.000 0.000 0.225 253 D C 0.615 177.025 176.300 0.184 0.000 1.345 253 D CA -0.144 53.969 54.000 0.188 0.000 0.971 253 D CB 1.031 41.997 40.800 0.276 0.000 1.451 253 D HN 0.104 nan 8.370 nan 0.000 0.561 254 A N 2.332 125.209 122.820 0.095 0.000 1.997 254 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 254 A C 1.893 179.518 177.584 0.068 0.000 1.172 254 A CA 2.245 54.328 52.037 0.076 0.000 0.645 254 A CB -0.688 18.332 19.000 0.034 0.000 0.813 254 A HN 0.608 nan 8.150 nan 0.000 0.454 255 T N -1.393 113.177 114.554 0.027 0.000 2.869 255 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 255 T C 0.916 175.410 174.700 -0.343 0.000 1.082 255 T CA 1.633 63.625 62.100 -0.181 0.000 1.123 255 T CB -0.381 68.327 68.868 -0.266 0.000 0.856 255 T HN 0.543 nan 8.240 nan 0.000 0.499 256 F N -1.131 118.891 119.950 0.120 0.000 2.746 256 F HA 0.335 4.862 4.527 -0.000 0.000 0.320 256 F C 0.691 176.590 175.800 0.165 0.000 1.097 256 F CA -0.950 57.180 58.000 0.217 0.000 1.195 256 F CB 0.247 39.396 39.000 0.249 0.000 1.056 256 F HN 0.125 nan 8.300 nan 0.000 0.562 257 H N 0.497 119.626 119.070 0.099 0.000 2.487 257 H HA 0.584 5.140 4.556 -0.000 0.000 0.333 257 H C 0.706 175.995 175.328 -0.064 0.000 1.114 257 H CA -0.202 55.803 56.048 -0.072 0.000 1.310 257 H CB 1.323 30.955 29.762 -0.216 0.000 1.462 257 H HN 0.181 nan 8.280 nan 0.000 0.516 258 A N 2.896 125.273 122.820 -0.738 0.000 2.996 258 A HA -0.176 4.144 4.320 -0.000 0.000 0.257 258 A C 0.023 177.490 177.584 -0.195 0.000 1.394 258 A CA 0.599 52.334 52.037 -0.504 0.000 0.820 258 A CB -2.178 16.578 19.000 -0.407 0.000 1.054 258 A HN 0.544 nan 8.150 nan 0.000 0.619 259 K N 0.383 120.674 120.400 -0.180 0.000 2.126 259 K HA 0.598 4.918 4.320 -0.000 0.000 0.257 259 K C 0.434 177.044 176.600 0.016 0.000 1.007 259 K CA -0.061 56.199 56.287 -0.044 0.000 0.928 259 K CB 0.619 33.162 32.500 0.072 0.000 1.013 259 K HN 0.435 nan 8.250 nan 0.000 0.473 260 K N 1.251 121.739 120.400 0.147 0.000 2.350 260 K HA 0.372 4.692 4.320 -0.000 0.000 0.241 260 K C -0.647 176.132 176.600 0.298 0.000 0.994 260 K CA -0.787 55.643 56.287 0.238 0.000 0.839 260 K CB 2.008 34.591 32.500 0.137 0.000 1.244 260 K HN 0.567 nan 8.250 nan 0.000 0.443 261 Q N 1.173 121.184 119.800 0.352 0.000 2.315 261 Q HA 0.470 4.810 4.340 -0.000 0.000 0.273 261 Q C -1.572 174.513 176.000 0.142 0.000 1.053 261 Q CA -0.667 55.284 55.803 0.246 0.000 0.817 261 Q CB 1.726 30.651 28.738 0.311 0.000 1.326 261 Q HN 0.442 nan 8.270 nan 0.000 0.423 262 I N 5.077 125.649 120.570 0.003 0.000 2.436 262 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 262 I C -2.540 173.541 176.117 -0.060 0.000 1.010 262 I CA -2.409 58.879 61.300 -0.021 0.000 1.098 262 I CB 1.898 39.855 38.000 -0.072 0.000 1.266 262 I HN 0.634 nan 8.210 nan 0.000 0.434 263 P HA 0.152 nan 4.420 nan 0.000 0.274 263 P C -0.945 176.310 177.300 -0.075 0.000 1.246 263 P CA -0.372 62.653 63.100 -0.125 0.000 0.795 263 P CB 0.760 32.423 31.700 -0.060 0.000 1.006 264 C N 3.340 122.600 119.300 -0.068 0.000 2.455 264 C HA 0.531 4.991 4.460 -0.000 0.000 0.321 264 C C -0.404 174.655 174.990 0.115 0.000 1.102 264 C CA -0.692 58.330 59.018 0.006 0.000 1.413 264 C CB -1.762 25.951 27.740 -0.046 0.000 1.952 264 C HN 0.401 nan 8.230 nan 0.000 0.428 265 I N 5.846 126.471 120.570 0.092 0.000 2.396 265 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 265 I C 0.000 176.214 176.117 0.162 0.000 1.056 265 I CA 0.258 61.631 61.300 0.121 0.000 1.365 265 I CB 1.042 39.069 38.000 0.046 0.000 1.407 265 I HN 0.322 nan 8.210 nan 0.000 0.509 266 V N 5.506 125.575 119.914 0.259 0.000 2.326 266 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 266 V C -0.020 176.259 176.094 0.307 0.000 1.015 266 V CA -0.364 62.109 62.300 0.289 0.000 0.823 266 V CB 1.240 33.297 31.823 0.390 0.000 1.009 266 V HN 0.778 nan 8.190 nan 0.000 0.436 267 S N 6.410 122.235 115.700 0.209 0.000 2.498 267 S HA 0.569 5.039 4.470 -0.000 0.000 0.317 267 S C 0.395 175.110 174.600 0.190 0.000 1.090 267 S CA -0.777 57.535 58.200 0.187 0.000 1.089 267 S CB 0.917 64.188 63.200 0.119 0.000 0.997 267 S HN 0.601 nan 8.310 nan 0.000 0.470 268 M N 5.233 124.971 119.600 0.231 0.000 2.560 268 M HA 0.304 4.784 4.480 -0.000 0.000 0.297 268 M C -0.370 176.054 176.300 0.208 0.000 1.201 268 M CA -0.027 55.403 55.300 0.216 0.000 0.973 268 M CB -1.017 31.742 32.600 0.265 0.000 1.401 268 M HN 0.440 nan 8.290 nan 0.000 0.497 269 L N 1.766 123.105 121.223 0.193 0.000 2.456 269 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 269 L C 1.550 178.526 176.870 0.176 0.000 1.189 269 L CA 0.132 55.116 54.840 0.240 0.000 0.846 269 L CB 0.752 42.963 42.059 0.254 0.000 1.111 269 L HN 0.404 nan 8.230 nan 0.000 0.475 270 T N -1.626 113.030 114.554 0.170 0.000 3.022 270 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 270 T C 0.511 175.108 174.700 -0.171 0.000 1.060 270 T CA -0.015 62.088 62.100 0.006 0.000 1.013 270 T CB 0.333 69.206 68.868 0.008 0.000 0.982 270 T HN 0.448 nan 8.240 nan 0.000 0.508 271 K N 0.663 120.839 120.400 -0.373 0.000 2.480 271 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 271 K C -1.096 175.357 176.600 -0.246 0.000 0.990 271 K CA -0.810 55.149 56.287 -0.546 0.000 0.857 271 K CB 2.326 34.139 32.500 -1.145 0.000 1.384 271 K HN 0.077 nan 8.250 nan 0.000 0.446 272 E N 1.017 121.122 120.200 -0.158 0.000 2.398 272 E HA 0.082 4.432 4.350 -0.000 0.000 0.263 272 E C -1.034 175.521 176.600 -0.074 0.000 1.046 272 E CA -0.211 56.112 56.400 -0.128 0.000 0.908 272 E CB 0.522 30.175 29.700 -0.077 0.000 0.963 272 E HN 0.122 nan 8.360 nan 0.000 0.431 273 L N 4.390 125.469 121.223 -0.241 0.000 2.319 273 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 273 L C -1.902 174.594 176.870 -0.624 0.000 1.005 273 L CA -0.499 54.183 54.840 -0.263 0.000 0.828 273 L CB 0.454 42.381 42.059 -0.220 0.000 1.227 273 L HN 0.405 nan 8.230 nan 0.000 0.415 274 Y N 5.319 125.454 120.300 -0.274 0.000 2.326 274 Y HA 0.337 4.887 4.550 0.000 0.000 0.331 274 Y C 0.455 176.133 175.900 -0.371 0.000 0.962 274 Y CA -0.503 57.366 58.100 -0.385 0.000 1.167 274 Y CB 1.241 39.297 38.460 -0.673 0.000 1.148 274 Y HN 0.540 nan 8.280 nan 0.000 0.463 275 F N 0.885 120.860 119.950 0.043 0.000 2.333 275 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 275 F C 0.933 176.815 175.800 0.137 0.000 1.083 275 F CA 0.313 58.368 58.000 0.091 0.000 1.395 275 F CB -0.543 38.542 39.000 0.143 0.000 1.056 275 F HN 0.510 nan 8.300 nan 0.000 0.529 276 Y N 0.000 120.475 120.300 0.291 0.000 2.660 276 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 276 Y CA 0.000 58.207 58.100 0.179 0.000 1.940 276 Y CB 0.000 38.547 38.460 0.144 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758