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 1nms_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 TXXXXDDDMA DATA SEQUENCE CHKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 0.000 176.271 176.300 -0.048 0.000 2.045 34 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 34 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 35 N N -0.145 118.530 118.700 -0.041 0.000 2.236 35 N HA 0.125 4.845 4.740 -0.034 0.000 0.196 35 N C -0.203 175.262 175.510 -0.074 0.000 1.114 35 N CA 0.284 53.302 53.050 -0.054 0.000 0.859 35 N CB 0.921 39.398 38.487 -0.017 0.000 0.982 35 N HN 0.300 nan 8.380 nan 0.000 0.493 36 S N -0.647 115.018 115.700 -0.058 0.000 2.568 36 S HA 0.488 4.938 4.470 -0.034 0.000 0.293 36 S C -0.648 173.916 174.600 -0.059 0.000 1.089 36 S CA -0.779 57.400 58.200 -0.036 0.000 0.945 36 S CB 1.263 64.552 63.200 0.148 0.000 1.077 36 S HN -0.015 nan 8.310 nan 0.000 0.485 37 Y N 1.733 122.042 120.300 0.015 0.000 2.597 37 Y HA 0.207 4.736 4.550 -0.034 0.000 0.336 37 Y C 1.179 177.088 175.900 0.014 0.000 1.216 37 Y CA 0.150 58.257 58.100 0.011 0.000 1.463 37 Y CB 0.589 39.041 38.460 -0.013 0.000 1.303 37 Y HN 0.715 nan 8.280 nan 0.000 0.576 38 K N 3.690 124.221 120.400 0.218 0.000 2.363 38 K HA 0.074 4.374 4.320 -0.034 0.000 0.289 38 K C -0.225 176.462 176.600 0.145 0.000 1.063 38 K CA -0.044 56.306 56.287 0.106 0.000 0.967 38 K CB 0.123 32.664 32.500 0.069 0.000 0.987 38 K HN 0.663 nan 8.250 nan 0.000 0.473 39 M N 3.909 123.529 119.600 0.035 0.000 2.589 39 M HA 0.039 4.499 4.480 -0.034 0.000 0.344 39 M C -0.368 175.845 176.300 -0.145 0.000 1.168 39 M CA -0.011 55.307 55.300 0.029 0.000 0.956 39 M CB 0.317 32.942 32.600 0.041 0.000 1.370 39 M HN 0.575 nan 8.290 nan 0.000 0.518 40 D N -0.988 119.235 120.400 -0.294 0.000 2.559 40 D HA 0.064 4.684 4.640 -0.034 0.000 0.234 40 D C -0.029 176.098 176.300 -0.288 0.000 1.226 40 D CA -0.339 53.329 54.000 -0.553 0.000 0.830 40 D CB -0.455 39.911 40.800 -0.723 0.000 1.028 40 D HN 0.073 nan 8.370 nan 0.000 0.492 41 Y N 0.881 121.089 120.300 -0.154 0.000 2.394 41 Y HA 0.162 4.692 4.550 -0.033 0.000 0.351 41 Y C -0.797 175.056 175.900 -0.078 0.000 1.272 41 Y CA -1.407 56.640 58.100 -0.089 0.000 1.508 41 Y CB 0.022 38.447 38.460 -0.058 0.000 1.369 41 Y HN -0.118 nan 8.280 nan 0.000 0.639 42 P HA -0.129 nan 4.420 nan 0.000 0.219 42 P C -0.783 176.544 177.300 0.044 0.000 1.146 42 P CA 1.596 64.731 63.100 0.059 0.000 0.808 42 P CB 0.314 32.048 31.700 0.057 0.000 0.779 43 E N -2.049 118.179 120.200 0.047 0.000 2.288 43 E HA 0.261 4.591 4.350 -0.034 0.000 0.268 43 E C 0.675 177.237 176.600 -0.062 0.000 0.885 43 E CA -0.758 55.634 56.400 -0.013 0.000 0.767 43 E CB 1.318 31.008 29.700 -0.015 0.000 1.220 43 E HN -0.193 nan 8.360 nan 0.000 0.427 44 M N 0.773 120.264 119.600 -0.181 0.000 2.175 44 M HA 0.080 4.540 4.480 -0.034 0.000 0.264 44 M C 0.901 176.984 176.300 -0.361 0.000 1.063 44 M CA 1.327 56.401 55.300 -0.376 0.000 1.119 44 M CB -0.793 31.317 32.600 -0.817 0.000 1.377 44 M HN 0.835 nan 8.290 nan 0.000 0.415 45 G N -0.287 108.374 108.800 -0.231 0.000 2.343 45 G HA2 0.045 3.984 3.960 -0.034 0.000 0.465 45 G HA3 0.045 3.984 3.960 -0.034 0.000 0.465 45 G C -1.200 173.800 174.900 0.167 0.000 1.282 45 G CA -1.048 44.068 45.100 0.026 0.000 0.996 45 G HN 0.208 nan 8.290 nan 0.000 0.521 46 L N -0.689 120.679 121.223 0.242 0.000 2.418 46 L HA 0.589 4.909 4.340 -0.034 0.000 0.265 46 L C 0.515 177.363 176.870 -0.037 0.000 1.143 46 L CA -0.641 54.299 54.840 0.166 0.000 0.809 46 L CB 1.564 43.784 42.059 0.269 0.000 1.124 46 L HN 0.728 nan 8.230 nan 0.000 0.456 47 C N 4.980 124.190 119.300 -0.150 0.000 2.386 47 C HA 0.474 4.913 4.460 -0.034 0.000 0.318 47 C C -0.115 174.656 174.990 -0.364 0.000 1.128 47 C CA -0.703 58.027 59.018 -0.481 0.000 1.438 47 C CB -0.586 26.805 27.740 -0.582 0.000 1.987 47 C HN 0.521 nan 8.230 nan 0.000 0.426 48 I N 6.795 127.120 120.570 -0.408 0.000 2.325 48 I HA 0.367 4.517 4.170 -0.034 0.000 0.291 48 I C 0.232 176.210 176.117 -0.231 0.000 1.019 48 I CA -0.293 60.883 61.300 -0.207 0.000 1.302 48 I CB 1.057 39.010 38.000 -0.077 0.000 1.401 48 I HN 0.562 nan 8.210 nan 0.000 0.485 49 I N 7.395 127.875 120.570 -0.150 0.000 2.355 49 I HA 0.375 4.525 4.170 -0.034 0.000 0.288 49 I C -0.043 176.041 176.117 -0.055 0.000 0.999 49 I CA -0.369 60.856 61.300 -0.125 0.000 1.163 49 I CB 1.459 39.392 38.000 -0.112 0.000 1.316 49 I HN 0.321 nan 8.210 nan 0.000 0.454 50 I N 5.914 126.467 120.570 -0.028 0.000 2.307 50 I HA 0.217 4.367 4.170 -0.034 0.000 0.289 50 I C -0.152 175.970 176.117 0.010 0.000 1.021 50 I CA -0.303 61.000 61.300 0.005 0.000 1.224 50 I CB 0.995 39.018 38.000 0.038 0.000 1.376 50 I HN 0.509 nan 8.210 nan 0.000 0.470 51 N N 5.982 124.681 118.700 -0.002 0.000 2.621 51 N HA 0.233 4.953 4.740 -0.034 0.000 0.237 51 N C -1.031 174.467 175.510 -0.020 0.000 0.997 51 N CA -0.468 52.582 53.050 -0.000 0.000 0.918 51 N CB 0.477 38.960 38.487 -0.006 0.000 1.122 51 N HN 0.346 nan 8.380 nan 0.000 0.510 52 N N 2.345 121.041 118.700 -0.007 0.000 2.439 52 N HA 0.161 4.881 4.740 -0.034 0.000 0.249 52 N C 0.563 176.031 175.510 -0.071 0.000 1.003 52 N CA -0.122 52.864 53.050 -0.106 0.000 0.942 52 N CB 1.726 40.173 38.487 -0.067 0.000 1.115 52 N HN 0.589 nan 8.380 nan 0.000 0.505 53 K N 1.708 122.022 120.400 -0.143 0.000 2.306 53 K HA 0.231 4.531 4.320 -0.034 0.000 0.200 53 K C -0.360 176.260 176.600 0.034 0.000 1.083 53 K CA 0.366 56.657 56.287 0.006 0.000 0.959 53 K CB 0.440 32.943 32.500 0.004 0.000 0.994 53 K HN 0.370 nan 8.250 nan 0.000 0.492 54 N N 0.473 119.058 118.700 -0.192 0.000 2.362 54 N HA 0.245 4.965 4.740 -0.034 0.000 0.298 54 N C -1.351 173.965 175.510 -0.322 0.000 1.048 54 N CA -0.301 52.713 53.050 -0.060 0.000 0.858 54 N CB 1.389 39.866 38.487 -0.017 0.000 1.218 54 N HN -0.081 nan 8.380 nan 0.000 0.488 55 F N 0.056 120.073 119.950 0.111 0.000 2.538 55 F HA 0.328 4.835 4.527 -0.033 0.000 0.325 55 F C 1.238 177.155 175.800 0.195 0.000 1.066 55 F CA -0.701 57.376 58.000 0.128 0.000 0.946 55 F CB 0.896 39.950 39.000 0.090 0.000 1.199 55 F HN 0.262 nan 8.300 nan 0.000 0.473 56 H N 2.176 121.352 119.070 0.176 0.000 2.972 56 H HA 0.034 4.571 4.556 -0.032 0.000 0.343 56 H C 0.863 176.254 175.328 0.105 0.000 1.054 56 H CA -0.098 56.016 56.048 0.109 0.000 1.412 56 H CB 1.087 30.905 29.762 0.094 0.000 1.385 56 H HN 0.607 nan 8.280 nan 0.000 0.600 57 K N 1.402 121.899 120.400 0.162 0.000 2.074 57 K HA -0.181 4.119 4.320 -0.034 0.000 0.209 57 K C 2.265 178.918 176.600 0.090 0.000 1.048 57 K CA 1.751 58.096 56.287 0.096 0.000 0.926 57 K CB -0.145 32.383 32.500 0.046 0.000 0.713 57 K HN 0.604 nan 8.250 nan 0.000 0.444 58 S N 0.822 116.588 115.700 0.110 0.000 2.440 58 S HA -0.169 4.281 4.470 -0.034 0.000 0.240 58 S C 2.063 176.712 174.600 0.082 0.000 1.014 58 S CA 1.844 60.099 58.200 0.092 0.000 0.980 58 S CB -0.877 62.392 63.200 0.115 0.000 0.775 58 S HN 0.490 nan 8.310 nan 0.000 0.499 59 T N -2.833 111.783 114.554 0.103 0.000 3.067 59 T HA 0.438 4.768 4.350 -0.034 0.000 0.257 59 T C 1.811 176.486 174.700 -0.042 0.000 1.105 59 T CA 0.816 62.946 62.100 0.049 0.000 1.104 59 T CB -0.598 68.314 68.868 0.073 0.000 0.925 59 T HN 1.154 nan 8.240 nan 0.000 0.498 60 G N 1.513 110.297 108.800 -0.026 0.000 2.189 60 G HA2 -0.244 3.696 3.960 -0.034 0.000 0.267 60 G HA3 -0.244 3.696 3.960 -0.034 0.000 0.267 60 G C 0.123 174.924 174.900 -0.164 0.000 0.975 60 G CA 0.379 45.432 45.100 -0.078 0.000 0.644 60 G HN 0.482 nan 8.290 nan 0.000 0.537 61 M N 2.112 121.575 119.600 -0.229 0.000 2.238 61 M HA 0.374 4.834 4.480 -0.034 0.000 0.347 61 M C 1.284 177.447 176.300 -0.227 0.000 1.173 61 M CA -0.059 54.948 55.300 -0.489 0.000 1.147 61 M CB 0.228 32.293 32.600 -0.891 0.000 1.547 61 M HN 0.492 nan 8.290 nan 0.000 0.455 62 T N -0.558 113.861 114.554 -0.224 0.000 2.899 62 T HA 0.352 4.681 4.350 -0.034 0.000 0.284 62 T C 0.459 175.284 174.700 0.207 0.000 1.004 62 T CA -0.873 61.236 62.100 0.015 0.000 1.043 62 T CB 1.013 69.875 68.868 -0.010 0.000 1.013 62 T HN 0.601 nan 8.240 nan 0.000 0.518 63 S N 0.329 116.148 115.700 0.198 0.000 2.562 63 S HA 0.159 4.609 4.470 -0.034 0.000 0.281 63 S C 0.484 175.188 174.600 0.173 0.000 1.333 63 S CA -0.681 57.661 58.200 0.238 0.000 1.052 63 S CB -0.133 63.157 63.200 0.150 0.000 0.884 63 S HN 0.638 nan 8.310 nan 0.000 0.506 64 R N 3.476 124.075 120.500 0.166 0.000 4.071 64 R HA 0.174 4.494 4.340 -0.034 0.000 0.220 64 R C -0.036 176.298 176.300 0.056 0.000 1.614 64 R CA -0.197 55.933 56.100 0.051 0.000 1.505 64 R CB 0.051 30.335 30.300 -0.027 0.000 1.384 64 R HN 0.486 nan 8.270 nan 0.000 0.758 65 S N 0.373 116.115 115.700 0.069 0.000 2.563 65 S HA 0.137 4.587 4.470 -0.034 0.000 0.294 65 S C 1.461 176.102 174.600 0.068 0.000 1.279 65 S CA 0.917 59.159 58.200 0.069 0.000 1.069 65 S CB 1.019 64.266 63.200 0.077 0.000 0.828 65 S HN 0.884 nan 8.310 nan 0.000 0.497 66 G N 2.273 111.113 108.800 0.066 0.000 2.232 66 G HA2 -0.302 3.638 3.960 -0.034 0.000 0.226 66 G HA3 -0.302 3.638 3.960 -0.034 0.000 0.226 66 G C 0.984 175.920 174.900 0.060 0.000 0.996 66 G CA 0.505 45.648 45.100 0.073 0.000 0.626 66 G HN 0.713 nan 8.290 nan 0.000 0.509 67 T N 0.412 114.994 114.554 0.047 0.000 2.881 67 T HA -0.027 4.302 4.350 -0.034 0.000 0.270 67 T C 1.945 176.666 174.700 0.035 0.000 1.068 67 T CA 2.169 64.291 62.100 0.037 0.000 1.131 67 T CB -0.354 68.531 68.868 0.028 0.000 0.871 67 T HN 0.352 nan 8.240 nan 0.000 0.479 68 D N 0.485 120.906 120.400 0.035 0.000 2.178 68 D HA -0.040 4.580 4.640 -0.034 0.000 0.201 68 D C 2.168 178.487 176.300 0.032 0.000 0.980 68 D CA 0.625 54.642 54.000 0.029 0.000 0.842 68 D CB -0.334 40.482 40.800 0.027 0.000 0.948 68 D HN 0.314 nan 8.370 nan 0.000 0.472 69 V N 1.364 121.303 119.914 0.041 0.000 2.261 69 V HA -0.221 3.879 4.120 -0.034 0.000 0.246 69 V C 1.922 178.041 176.094 0.042 0.000 1.047 69 V CA 1.709 64.036 62.300 0.044 0.000 1.015 69 V CB -0.404 31.455 31.823 0.060 0.000 0.642 69 V HN 0.048 nan 8.190 nan 0.000 0.446 70 D N 0.546 120.975 120.400 0.047 0.000 2.116 70 D HA -0.171 4.449 4.640 -0.034 0.000 0.193 70 D C 2.218 178.535 176.300 0.029 0.000 0.998 70 D CA 1.837 55.862 54.000 0.041 0.000 0.836 70 D CB -0.475 40.353 40.800 0.048 0.000 0.951 70 D HN 0.426 nan 8.370 nan 0.000 0.449 71 A N 0.750 123.585 122.820 0.023 0.000 1.940 71 A HA -0.068 4.232 4.320 -0.034 0.000 0.219 71 A C 2.283 179.875 177.584 0.013 0.000 1.176 71 A CA 2.386 54.430 52.037 0.012 0.000 0.631 71 A CB -0.704 18.300 19.000 0.007 0.000 0.814 71 A HN 0.253 nan 8.150 nan 0.000 0.446 72 A N -0.112 122.718 122.820 0.017 0.000 1.897 72 A HA -0.158 4.142 4.320 -0.034 0.000 0.215 72 A C 2.029 179.623 177.584 0.017 0.000 1.181 72 A CA 1.828 53.875 52.037 0.016 0.000 0.620 72 A CB -0.608 18.402 19.000 0.016 0.000 0.821 72 A HN 0.534 nan 8.150 nan 0.000 0.443 73 N N 0.305 119.016 118.700 0.018 0.000 2.084 73 N HA -0.096 4.624 4.740 -0.034 0.000 0.190 73 N C 1.594 177.115 175.510 0.018 0.000 1.030 73 N CA 1.606 54.662 53.050 0.011 0.000 0.849 73 N CB -0.455 38.040 38.487 0.013 0.000 1.012 73 N HN 0.464 nan 8.380 nan 0.000 0.423 74 L N 0.352 121.600 121.223 0.042 0.000 2.083 74 L HA -0.068 4.251 4.340 -0.034 0.000 0.209 74 L C 2.661 179.616 176.870 0.142 0.000 1.083 74 L CA 0.938 55.846 54.840 0.114 0.000 0.752 74 L CB -0.359 41.748 42.059 0.080 0.000 0.899 74 L HN 0.198 nan 8.230 nan 0.000 0.433 75 R N 0.209 120.746 120.500 0.063 0.000 2.081 75 R HA -0.241 4.079 4.340 -0.034 0.000 0.235 75 R C 2.247 178.582 176.300 0.059 0.000 1.131 75 R CA 1.901 58.033 56.100 0.053 0.000 0.960 75 R CB -0.029 30.284 30.300 0.021 0.000 0.856 75 R HN 0.234 nan 8.270 nan 0.000 0.436 76 E N -0.305 119.912 120.200 0.029 0.000 2.072 76 E HA -0.088 4.241 4.350 -0.034 0.000 0.190 76 E C 1.655 178.240 176.600 -0.024 0.000 0.982 76 E CA 2.054 58.456 56.400 0.004 0.000 0.803 76 E CB -0.254 29.440 29.700 -0.009 0.000 0.755 76 E HN 0.242 nan 8.360 nan 0.000 0.453 77 T N -0.050 114.471 114.554 -0.055 0.000 2.684 77 T HA -0.133 4.197 4.350 -0.034 0.000 0.267 77 T C 1.385 175.907 174.700 -0.297 0.000 1.036 77 T CA 1.597 63.580 62.100 -0.195 0.000 1.148 77 T CB -0.455 68.254 68.868 -0.265 0.000 0.863 77 T HN 0.159 nan 8.240 nan 0.000 0.436 78 F N 0.844 120.715 119.950 -0.131 0.000 2.367 78 F HA 0.195 4.702 4.527 -0.033 0.000 0.298 78 F C 2.510 178.316 175.800 0.010 0.000 1.094 78 F CA 0.353 58.278 58.000 -0.125 0.000 1.409 78 F CB -0.226 38.629 39.000 -0.242 0.000 1.064 78 F HN -0.047 nan 8.300 nan 0.000 0.528 79 R N 0.666 121.246 120.500 0.133 0.000 2.091 79 R HA -0.179 4.141 4.340 -0.034 0.000 0.238 79 R C 1.820 178.150 176.300 0.050 0.000 1.136 79 R CA 1.725 57.879 56.100 0.089 0.000 0.959 79 R CB -0.307 30.021 30.300 0.047 0.000 0.856 79 R HN 0.186 nan 8.270 nan 0.000 0.437 80 N N 0.651 119.351 118.700 -0.001 0.000 2.381 80 N HA -0.106 4.613 4.740 -0.034 0.000 0.182 80 N C 1.352 176.850 175.510 -0.021 0.000 1.025 80 N CA 0.860 53.894 53.050 -0.027 0.000 0.888 80 N CB 0.028 38.476 38.487 -0.064 0.000 0.965 80 N HN 0.319 nan 8.380 nan 0.000 0.438 81 L N 0.783 121.998 121.223 -0.013 0.000 2.612 81 L HA 0.130 4.450 4.340 -0.034 0.000 0.230 81 L C 0.089 177.024 176.870 0.108 0.000 1.140 81 L CA 0.040 54.906 54.840 0.043 0.000 0.896 81 L CB -0.021 42.011 42.059 -0.046 0.000 1.065 81 L HN -0.048 nan 8.230 nan 0.000 0.447 82 K N -2.032 118.417 120.400 0.082 0.000 3.291 82 K HA -0.209 4.091 4.320 -0.034 0.000 0.290 82 K C -0.786 175.785 176.600 -0.049 0.000 1.235 82 K CA 0.767 57.064 56.287 0.017 0.000 0.848 82 K CB -2.693 29.800 32.500 -0.012 0.000 1.295 82 K HN 0.216 nan 8.250 nan 0.000 0.497 83 Y N 1.288 121.623 120.300 0.059 0.000 2.320 83 Y HA 0.229 4.760 4.550 -0.033 0.000 0.324 83 Y C 1.246 177.157 175.900 0.019 0.000 1.190 83 Y CA -0.553 57.575 58.100 0.047 0.000 1.215 83 Y CB 0.915 39.414 38.460 0.064 0.000 1.221 83 Y HN 0.065 nan 8.280 nan 0.000 0.486 84 E N 2.664 122.947 120.200 0.138 0.000 1.932 84 E HA 0.283 4.613 4.350 -0.034 0.000 0.275 84 E C -1.337 175.303 176.600 0.067 0.000 1.159 84 E CA -0.300 56.146 56.400 0.077 0.000 0.905 84 E CB 0.268 29.998 29.700 0.049 0.000 1.059 84 E HN 0.402 nan 8.360 nan 0.000 0.400 85 V N 5.555 125.500 119.914 0.051 0.000 2.546 85 V HA 0.305 4.404 4.120 -0.034 0.000 0.284 85 V C 0.317 176.406 176.094 -0.010 0.000 1.050 85 V CA -0.201 62.099 62.300 0.000 0.000 0.981 85 V CB 1.201 33.029 31.823 0.010 0.000 0.990 85 V HN 0.642 nan 8.190 nan 0.000 0.474 86 R N 3.491 123.970 120.500 -0.034 0.000 2.476 86 R HA 0.438 4.758 4.340 -0.034 0.000 0.305 86 R C -1.076 175.205 176.300 -0.032 0.000 0.965 86 R CA -0.688 55.401 56.100 -0.018 0.000 0.867 86 R CB 1.498 31.798 30.300 -0.001 0.000 1.176 86 R HN 0.657 nan 8.270 nan 0.000 0.447 87 N N 1.976 120.663 118.700 -0.021 0.000 2.438 87 N HA 0.255 4.975 4.740 -0.034 0.000 0.282 87 N C -0.988 174.514 175.510 -0.013 0.000 1.037 87 N CA -0.356 52.680 53.050 -0.023 0.000 0.942 87 N CB 1.029 39.506 38.487 -0.016 0.000 1.136 87 N HN 0.114 nan 8.380 nan 0.000 0.481 88 K N 1.753 122.145 120.400 -0.013 0.000 2.397 88 K HA 0.412 4.712 4.320 -0.034 0.000 0.253 88 K C -1.118 175.475 176.600 -0.012 0.000 0.932 88 K CA -0.650 55.633 56.287 -0.007 0.000 0.795 88 K CB 1.786 34.287 32.500 0.002 0.000 1.159 88 K HN 0.600 nan 8.250 nan 0.000 0.424 89 N N 1.443 120.133 118.700 -0.016 0.000 2.321 89 N HA 0.200 4.920 4.740 -0.034 0.000 0.299 89 N C -1.438 174.045 175.510 -0.044 0.000 1.048 89 N CA -0.646 52.387 53.050 -0.028 0.000 0.836 89 N CB 1.053 39.526 38.487 -0.023 0.000 1.269 89 N HN 0.404 nan 8.380 nan 0.000 0.486 90 D N 1.174 121.525 120.400 -0.082 0.000 2.812 90 D HA -0.165 4.455 4.640 -0.034 0.000 0.237 90 D C -0.929 175.319 176.300 -0.087 0.000 1.162 90 D CA 0.846 54.767 54.000 -0.133 0.000 0.740 90 D CB -0.646 40.088 40.800 -0.110 0.000 1.000 90 D HN 0.404 nan 8.370 nan 0.000 0.416 91 L N 0.450 121.632 121.223 -0.069 0.000 2.325 91 L HA 0.358 4.678 4.340 -0.034 0.000 0.279 91 L C 1.646 178.493 176.870 -0.039 0.000 1.054 91 L CA -0.728 54.094 54.840 -0.030 0.000 0.804 91 L CB 1.316 43.375 42.059 0.000 0.000 1.200 91 L HN 0.137 nan 8.230 nan 0.000 0.436 92 T N -1.181 113.357 114.554 -0.026 0.000 2.766 92 T HA 0.115 4.445 4.350 -0.034 0.000 0.295 92 T C 1.298 176.002 174.700 0.006 0.000 1.024 92 T CA -0.557 61.520 62.100 -0.039 0.000 1.018 92 T CB 0.731 69.589 68.868 -0.016 0.000 1.002 92 T HN 0.776 nan 8.240 nan 0.000 0.532 93 R N 0.775 121.283 120.500 0.014 0.000 2.096 93 R HA -0.141 4.179 4.340 -0.034 0.000 0.235 93 R C 1.674 177.999 176.300 0.042 0.000 1.127 93 R CA 1.635 57.756 56.100 0.036 0.000 0.968 93 R CB -0.668 29.648 30.300 0.026 0.000 0.861 93 R HN 0.665 nan 8.270 nan 0.000 0.440 94 E N 1.277 121.498 120.200 0.034 0.000 2.110 94 E HA -0.151 4.179 4.350 -0.034 0.000 0.193 94 E C 1.855 178.477 176.600 0.037 0.000 0.988 94 E CA 1.678 58.102 56.400 0.040 0.000 0.804 94 E CB -0.051 29.669 29.700 0.034 0.000 0.745 94 E HN 0.556 nan 8.360 nan 0.000 0.458 95 E N -0.026 120.192 120.200 0.030 0.000 2.107 95 E HA -0.098 4.232 4.350 -0.034 0.000 0.191 95 E C 2.040 178.659 176.600 0.032 0.000 0.982 95 E CA 0.550 56.964 56.400 0.024 0.000 0.809 95 E CB -0.061 29.650 29.700 0.019 0.000 0.756 95 E HN 0.257 nan 8.360 nan 0.000 0.459 96 I N 0.531 121.131 120.570 0.049 0.000 2.127 96 I HA -0.282 3.868 4.170 -0.034 0.000 0.241 96 I C 2.304 178.476 176.117 0.091 0.000 1.075 96 I CA 0.925 62.271 61.300 0.076 0.000 1.334 96 I CB -0.197 37.858 38.000 0.093 0.000 1.040 96 I HN 0.005 nan 8.210 nan 0.000 0.405 97 V N 0.752 120.726 119.914 0.100 0.000 2.343 97 V HA -0.303 3.796 4.120 -0.034 0.000 0.247 97 V C 2.489 178.572 176.094 -0.017 0.000 1.051 97 V CA 2.229 64.615 62.300 0.142 0.000 1.036 97 V CB -0.696 31.238 31.823 0.186 0.000 0.654 97 V HN 0.533 nan 8.190 nan 0.000 0.451 98 E N 0.011 120.198 120.200 -0.022 0.000 2.106 98 E HA -0.252 4.077 4.350 -0.034 0.000 0.192 98 E C 2.209 178.739 176.600 -0.117 0.000 0.984 98 E CA 1.461 57.812 56.400 -0.081 0.000 0.806 98 E CB -0.131 29.551 29.700 -0.031 0.000 0.750 98 E HN 0.457 nan 8.360 nan 0.000 0.458 99 L N 0.776 121.969 121.223 -0.050 0.000 1.994 99 L HA -0.196 4.124 4.340 -0.034 0.000 0.208 99 L C 2.332 179.179 176.870 -0.038 0.000 1.071 99 L CA 1.839 56.667 54.840 -0.021 0.000 0.745 99 L CB -0.488 41.592 42.059 0.034 0.000 0.892 99 L HN 0.211 nan 8.230 nan 0.000 0.431 100 M N -0.620 118.963 119.600 -0.028 0.000 2.117 100 M HA -0.207 4.253 4.480 -0.034 0.000 0.262 100 M C 2.458 178.451 176.300 -0.512 0.000 1.065 100 M CA 1.662 56.966 55.300 0.007 0.000 1.114 100 M CB -1.338 31.409 32.600 0.245 0.000 1.361 100 M HN 0.385 nan 8.290 nan 0.000 0.408 101 R N 0.583 120.470 120.500 -1.023 0.000 2.080 101 R HA -0.195 4.125 4.340 -0.034 0.000 0.236 101 R C 1.585 177.575 176.300 -0.516 0.000 1.137 101 R CA 2.093 57.460 56.100 -1.221 0.000 0.943 101 R CB -0.180 29.558 30.300 -0.937 0.000 0.846 101 R HN 0.277 nan 8.270 nan 0.000 0.431 102 D N -0.096 120.124 120.400 -0.301 0.000 2.117 102 D HA -0.128 4.492 4.640 -0.034 0.000 0.197 102 D C 1.962 178.196 176.300 -0.109 0.000 0.987 102 D CA 1.136 55.041 54.000 -0.160 0.000 0.829 102 D CB -0.226 40.517 40.800 -0.095 0.000 0.961 102 D HN 0.095 nan 8.370 nan 0.000 0.460 103 V N 1.244 121.124 119.914 -0.058 0.000 2.407 103 V HA -0.216 3.884 4.120 -0.034 0.000 0.248 103 V C 2.505 178.643 176.094 0.073 0.000 1.055 103 V CA 1.974 64.317 62.300 0.071 0.000 1.049 103 V CB -0.590 31.372 31.823 0.232 0.000 0.662 103 V HN 0.289 nan 8.190 nan 0.000 0.455 104 S N -0.405 115.172 115.700 -0.205 0.000 2.481 104 S HA -0.132 4.318 4.470 -0.034 0.000 0.231 104 S C 1.712 176.212 174.600 -0.167 0.000 0.996 104 S CA 0.958 58.904 58.200 -0.422 0.000 0.942 104 S CB -0.329 62.298 63.200 -0.954 0.000 0.768 104 S HN 0.626 nan 8.310 nan 0.000 0.520 105 K N 1.027 121.353 120.400 -0.124 0.000 2.404 105 K HA 0.234 4.534 4.320 -0.034 0.000 0.194 105 K C 0.372 176.944 176.600 -0.048 0.000 1.023 105 K CA 0.023 56.265 56.287 -0.075 0.000 1.094 105 K CB 0.227 32.674 32.500 -0.089 0.000 0.841 105 K HN 0.564 nan 8.250 nan 0.000 0.523 106 E N 1.372 121.541 120.200 -0.052 0.000 2.409 106 E HA -0.051 4.279 4.350 -0.034 0.000 0.257 106 E C -0.477 176.034 176.600 -0.148 0.000 1.150 106 E CA -0.112 56.195 56.400 -0.155 0.000 0.942 106 E CB 0.472 29.975 29.700 -0.329 0.000 0.979 106 E HN -0.017 nan 8.360 nan 0.000 0.447 107 D N 0.866 121.165 120.400 -0.169 0.000 2.365 107 D HA 0.020 4.640 4.640 -0.034 0.000 0.237 107 D C -0.196 176.000 176.300 -0.174 0.000 1.190 107 D CA -0.028 53.913 54.000 -0.099 0.000 0.867 107 D CB 0.258 41.022 40.800 -0.061 0.000 1.050 107 D HN 0.415 nan 8.370 nan 0.000 0.491 108 H N 2.525 121.561 119.070 -0.056 0.000 2.537 108 H HA 0.114 4.650 4.556 -0.033 0.000 0.295 108 H C 1.262 176.522 175.328 -0.114 0.000 1.054 108 H CA -0.164 55.841 56.048 -0.072 0.000 1.156 108 H CB 0.546 30.260 29.762 -0.079 0.000 1.468 108 H HN 0.316 nan 8.280 nan 0.000 0.551 109 S N 0.801 116.504 115.700 0.005 0.000 2.383 109 S HA -0.116 4.334 4.470 -0.034 0.000 0.229 109 S C 1.795 176.371 174.600 -0.039 0.000 1.030 109 S CA 1.202 59.390 58.200 -0.020 0.000 1.002 109 S CB 0.050 63.262 63.200 0.019 0.000 0.829 109 S HN 0.478 nan 8.310 nan 0.000 0.467 110 K N 0.487 120.881 120.400 -0.010 0.000 2.417 110 K HA 0.169 4.469 4.320 -0.034 0.000 0.196 110 K C 0.102 176.699 176.600 -0.004 0.000 1.023 110 K CA 0.118 56.437 56.287 0.055 0.000 1.122 110 K CB 0.325 32.854 32.500 0.049 0.000 0.850 110 K HN 0.205 nan 8.250 nan 0.000 0.521 111 R N -0.289 120.118 120.500 -0.156 0.000 2.589 111 R HA 0.233 4.552 4.340 -0.034 0.000 0.293 111 R C 0.592 176.665 176.300 -0.378 0.000 0.963 111 R CA -0.332 55.683 56.100 -0.142 0.000 0.905 111 R CB 1.641 31.937 30.300 -0.006 0.000 1.144 111 R HN -0.103 nan 8.270 nan 0.000 0.459 112 S N 0.254 115.832 115.700 -0.203 0.000 2.436 112 S HA -0.043 4.407 4.470 -0.034 0.000 0.228 112 S C 0.585 175.085 174.600 -0.166 0.000 1.014 112 S CA 0.927 59.031 58.200 -0.160 0.000 0.950 112 S CB 0.112 63.342 63.200 0.050 0.000 0.784 112 S HN 0.789 nan 8.310 nan 0.000 0.504 113 S N -0.448 115.195 115.700 -0.095 0.000 2.703 113 S HA 0.708 5.158 4.470 -0.034 0.000 0.273 113 S C -1.681 172.960 174.600 0.067 0.000 1.178 113 S CA -0.944 57.218 58.200 -0.063 0.000 0.838 113 S CB 1.334 64.528 63.200 -0.010 0.000 1.178 113 S HN 0.142 nan 8.310 nan 0.000 0.494 114 F N 0.620 120.451 119.950 -0.198 0.000 2.581 114 F HA 0.766 5.272 4.527 -0.036 0.000 0.311 114 F C -1.818 173.722 175.800 -0.434 0.000 1.113 114 F CA -0.599 57.237 58.000 -0.274 0.000 0.935 114 F CB 1.861 40.596 39.000 -0.443 0.000 1.232 114 F HN 0.622 nan 8.300 nan 0.000 0.445 115 V N 5.084 124.173 119.914 -1.375 0.000 2.588 115 V HA 0.516 4.616 4.120 -0.034 0.000 0.304 115 V C -1.062 174.061 176.094 -1.619 0.000 1.042 115 V CA -0.862 60.634 62.300 -1.341 0.000 0.877 115 V CB 1.641 32.761 31.823 -1.173 0.000 0.996 115 V HN 1.009 nan 8.190 nan 0.000 0.425 116 C N 5.879 124.380 119.300 -1.332 0.000 2.431 116 C HA 0.835 5.274 4.460 -0.034 0.000 0.321 116 C C -0.647 174.049 174.990 -0.491 0.000 1.202 116 C CA -0.202 58.305 59.018 -0.852 0.000 1.398 116 C CB 0.654 28.004 27.740 -0.650 0.000 2.047 116 C HN 0.716 nan 8.230 nan 0.000 0.465 117 V N 7.387 127.094 119.914 -0.345 0.000 2.417 117 V HA 0.497 4.597 4.120 -0.034 0.000 0.291 117 V C -0.244 175.817 176.094 -0.054 0.000 1.024 117 V CA -0.395 61.796 62.300 -0.182 0.000 0.861 117 V CB 1.511 33.208 31.823 -0.211 0.000 0.985 117 V HN 0.778 nan 8.190 nan 0.000 0.436 118 L N 6.092 127.334 121.223 0.030 0.000 2.305 118 L HA 0.598 4.917 4.340 -0.034 0.000 0.284 118 L C -0.762 176.157 176.870 0.082 0.000 1.013 118 L CA -0.374 54.510 54.840 0.074 0.000 0.819 118 L CB 1.386 43.517 42.059 0.120 0.000 1.227 118 L HN 0.438 nan 8.230 nan 0.000 0.417 119 L N 3.355 124.620 121.223 0.070 0.000 2.318 119 L HA 0.655 4.975 4.340 -0.034 0.000 0.277 119 L C -0.091 176.829 176.870 0.082 0.000 1.008 119 L CA 0.020 54.900 54.840 0.066 0.000 0.846 119 L CB 1.508 43.593 42.059 0.044 0.000 1.220 119 L HN 0.667 nan 8.230 nan 0.000 0.423 120 S N 0.210 115.959 115.700 0.083 0.000 2.683 120 S HA 0.434 4.884 4.470 -0.034 0.000 0.269 120 S C -1.070 173.534 174.600 0.007 0.000 1.165 120 S CA -0.735 57.544 58.200 0.132 0.000 0.840 120 S CB 1.117 64.490 63.200 0.288 0.000 1.169 120 S HN 0.576 nan 8.310 nan 0.000 0.490 121 H N 0.186 119.309 119.070 0.087 0.000 2.679 121 H HA 0.546 5.081 4.556 -0.035 0.000 0.369 121 H C 0.640 176.120 175.328 0.255 0.000 1.178 121 H CA 0.895 56.902 56.048 -0.068 0.000 1.419 121 H CB 0.718 30.162 29.762 -0.531 0.000 1.458 121 H HN 0.842 nan 8.280 nan 0.000 0.605 122 G N 0.333 109.347 108.800 0.356 0.000 2.649 122 G HA2 0.464 4.403 3.960 -0.034 0.000 0.290 122 G HA3 0.464 4.403 3.960 -0.034 0.000 0.290 122 G C -1.206 173.868 174.900 0.290 0.000 1.426 122 G CA -0.645 44.683 45.100 0.380 0.000 0.794 122 G HN 0.529 nan 8.290 nan 0.000 0.483 123 E N -0.961 119.355 120.200 0.194 0.000 2.459 123 E HA 0.383 4.713 4.350 -0.034 0.000 0.275 123 E C -1.187 175.434 176.600 0.035 0.000 0.987 123 E CA -0.961 55.501 56.400 0.104 0.000 0.828 123 E CB 2.234 31.998 29.700 0.107 0.000 1.428 123 E HN 0.431 nan 8.360 nan 0.000 0.457 124 E N -0.007 120.191 120.200 -0.003 0.000 2.480 124 E HA 0.168 4.497 4.350 -0.034 0.000 0.258 124 E C 0.615 177.189 176.600 -0.044 0.000 0.984 124 E CA 1.661 58.036 56.400 -0.041 0.000 0.930 124 E CB 0.066 29.731 29.700 -0.058 0.000 0.936 124 E HN 0.700 nan 8.360 nan 0.000 0.466 125 G N 3.770 112.544 108.800 -0.042 0.000 2.184 125 G HA2 -0.272 3.668 3.960 -0.034 0.000 0.264 125 G HA3 -0.272 3.668 3.960 -0.034 0.000 0.264 125 G C 0.202 175.088 174.900 -0.023 0.000 0.975 125 G CA 0.346 45.425 45.100 -0.035 0.000 0.642 125 G HN 0.499 nan 8.290 nan 0.000 0.536 126 I N -0.228 120.330 120.570 -0.020 0.000 2.686 126 I HA 0.691 4.841 4.170 -0.034 0.000 0.295 126 I C -0.658 175.435 176.117 -0.041 0.000 1.114 126 I CA -1.246 60.003 61.300 -0.084 0.000 1.038 126 I CB 2.050 39.942 38.000 -0.180 0.000 1.238 126 I HN 0.062 nan 8.210 nan 0.000 0.420 127 I N 4.806 125.337 120.570 -0.065 0.000 2.646 127 I HA 0.500 4.650 4.170 -0.034 0.000 0.299 127 I C -1.396 174.698 176.117 -0.038 0.000 1.036 127 I CA -0.260 61.070 61.300 0.050 0.000 1.074 127 I CB 1.625 39.691 38.000 0.110 0.000 1.258 127 I HN 0.229 nan 8.210 nan 0.000 0.430 128 F N 4.909 124.947 119.950 0.148 0.000 2.408 128 F HA 0.626 5.134 4.527 -0.032 0.000 0.344 128 F C 1.131 177.075 175.800 0.240 0.000 1.112 128 F CA -0.032 58.082 58.000 0.190 0.000 1.096 128 F CB 1.371 40.504 39.000 0.221 0.000 1.129 128 F HN 0.558 nan 8.300 nan 0.000 0.486 129 G N 0.527 109.501 108.800 0.290 0.000 2.621 129 G HA2 0.269 4.208 3.960 -0.034 0.000 0.271 129 G HA3 0.269 4.208 3.960 -0.034 0.000 0.271 129 G C 0.916 175.958 174.900 0.237 0.000 1.236 129 G CA -0.024 45.186 45.100 0.183 0.000 0.958 129 G HN 0.717 nan 8.290 nan 0.000 0.512 130 T N -1.704 112.825 114.554 -0.042 0.000 2.962 130 T HA -0.151 4.178 4.350 -0.034 0.000 0.270 130 T C 1.434 176.009 174.700 -0.208 0.000 1.088 130 T CA 1.441 63.418 62.100 -0.206 0.000 1.127 130 T CB -0.147 68.513 68.868 -0.347 0.000 0.883 130 T HN 0.582 nan 8.240 nan 0.000 0.493 131 N N 1.227 119.772 118.700 -0.258 0.000 2.187 131 N HA 0.393 5.113 4.740 -0.034 0.000 0.212 131 N C 0.646 176.193 175.510 0.061 0.000 1.152 131 N CA 0.236 53.143 53.050 -0.238 0.000 0.872 131 N CB 0.735 39.034 38.487 -0.313 0.000 1.025 131 N HN 0.660 nan 8.380 nan 0.000 0.514 132 G N 0.411 109.335 108.800 0.208 0.000 2.368 132 G HA2 0.139 4.079 3.960 -0.034 0.000 0.302 132 G HA3 0.139 4.079 3.960 -0.034 0.000 0.302 132 G C -3.567 171.408 174.900 0.126 0.000 1.329 132 G CA -0.924 44.332 45.100 0.260 0.000 0.935 132 G HN 0.031 nan 8.290 nan 0.000 0.590 133 P HA 0.532 nan 4.420 nan 0.000 0.278 133 P C -0.657 176.481 177.300 -0.270 0.000 1.238 133 P CA -0.361 62.371 63.100 -0.613 0.000 0.794 133 P CB 2.125 33.395 31.700 -0.717 0.000 0.955 134 V N 2.267 122.034 119.914 -0.245 0.000 2.841 134 V HA 0.327 4.427 4.120 -0.034 0.000 0.310 134 V C -1.003 175.030 176.094 -0.102 0.000 1.090 134 V CA -0.834 61.399 62.300 -0.111 0.000 0.930 134 V CB 1.985 33.792 31.823 -0.026 0.000 1.014 134 V HN 0.372 nan 8.190 nan 0.000 0.425 135 D N 4.451 124.807 120.400 -0.073 0.000 2.389 135 D HA 0.215 4.834 4.640 -0.034 0.000 0.247 135 D C 1.227 177.513 176.300 -0.024 0.000 1.128 135 D CA 0.201 54.164 54.000 -0.061 0.000 0.884 135 D CB 1.737 42.499 40.800 -0.062 0.000 1.194 135 D HN 0.517 nan 8.370 nan 0.000 0.441 136 L N 2.101 123.320 121.223 -0.007 0.000 2.127 136 L HA -0.233 4.087 4.340 -0.034 0.000 0.211 136 L C 2.194 179.060 176.870 -0.006 0.000 1.089 136 L CA 1.175 56.031 54.840 0.028 0.000 0.757 136 L CB -0.216 41.888 42.059 0.075 0.000 0.899 136 L HN 0.284 nan 8.230 nan 0.000 0.434 137 K N 0.618 120.992 120.400 -0.043 0.000 2.147 137 K HA -0.210 4.090 4.320 -0.034 0.000 0.205 137 K C 2.049 178.589 176.600 -0.099 0.000 1.049 137 K CA 1.329 57.566 56.287 -0.082 0.000 0.936 137 K CB -0.061 32.380 32.500 -0.099 0.000 0.722 137 K HN 0.085 nan 8.250 nan 0.000 0.446 138 K N 0.116 120.469 120.400 -0.078 0.000 2.057 138 K HA -0.085 4.215 4.320 -0.034 0.000 0.207 138 K C 1.889 178.450 176.600 -0.065 0.000 1.049 138 K CA 1.531 57.749 56.287 -0.115 0.000 0.931 138 K CB -0.106 32.367 32.500 -0.046 0.000 0.714 138 K HN 0.122 nan 8.250 nan 0.000 0.440 139 I N 0.924 121.558 120.570 0.107 0.000 2.202 139 I HA -0.254 3.896 4.170 -0.034 0.000 0.242 139 I C 2.372 178.704 176.117 0.358 0.000 1.091 139 I CA 1.741 63.235 61.300 0.323 0.000 1.368 139 I CB -0.423 37.730 38.000 0.255 0.000 1.058 139 I HN 0.388 nan 8.210 nan 0.000 0.410 140 T N -2.211 112.385 114.554 0.070 0.000 2.985 140 T HA -0.034 4.296 4.350 -0.034 0.000 0.266 140 T C 1.675 176.498 174.700 0.206 0.000 1.076 140 T CA 0.751 62.869 62.100 0.030 0.000 1.135 140 T CB -0.393 68.278 68.868 -0.330 0.000 0.890 140 T HN 0.157 nan 8.240 nan 0.000 0.480 141 N N 1.071 119.754 118.700 -0.028 0.000 2.289 141 N HA 0.029 4.748 4.740 -0.034 0.000 0.184 141 N C 1.126 176.577 175.510 -0.098 0.000 1.016 141 N CA 0.659 53.638 53.050 -0.117 0.000 0.872 141 N CB -0.640 37.681 38.487 -0.277 0.000 0.973 141 N HN 0.437 nan 8.380 nan 0.000 0.433 142 F N -0.553 119.393 119.950 -0.006 0.000 2.333 142 F HA -0.050 4.459 4.527 -0.030 0.000 0.300 142 F C 1.227 176.752 175.800 -0.457 0.000 1.083 142 F CA 0.700 58.531 58.000 -0.281 0.000 1.395 142 F CB -0.409 38.294 39.000 -0.495 0.000 1.056 142 F HN -0.007 nan 8.300 nan 0.000 0.529 143 F N -0.806 119.309 119.950 0.275 0.000 2.664 143 F HA 0.233 4.739 4.527 -0.036 0.000 0.303 143 F C 1.157 177.131 175.800 0.289 0.000 1.092 143 F CA -0.589 57.523 58.000 0.185 0.000 1.305 143 F CB -0.404 38.697 39.000 0.168 0.000 1.054 143 F HN -0.389 nan 8.300 nan 0.000 0.565 144 R N 0.122 120.879 120.500 0.428 0.000 2.817 144 R HA 0.038 4.358 4.340 -0.034 0.000 0.264 144 R C 1.800 178.236 176.300 0.227 0.000 1.009 144 R CA 0.550 56.874 56.100 0.374 0.000 1.133 144 R CB 0.086 30.473 30.300 0.145 0.000 1.013 144 R HN 0.336 nan 8.270 nan 0.000 0.453 145 G N 1.117 110.046 108.800 0.215 0.000 2.448 145 G HA2 -0.259 3.681 3.960 -0.034 0.000 0.219 145 G HA3 -0.259 3.681 3.960 -0.034 0.000 0.219 145 G C 0.731 175.667 174.900 0.060 0.000 1.127 145 G CA 0.963 46.131 45.100 0.114 0.000 0.766 145 G HN 0.811 nan 8.290 nan 0.000 0.552 146 D N -0.354 120.078 120.400 0.053 0.000 2.350 146 D HA 0.034 4.654 4.640 -0.034 0.000 0.213 146 D C 2.106 178.413 176.300 0.013 0.000 1.031 146 D CA 0.068 54.081 54.000 0.023 0.000 0.861 146 D CB -0.192 40.616 40.800 0.012 0.000 0.926 146 D HN 0.320 nan 8.370 nan 0.000 0.520 147 R N -0.866 119.645 120.500 0.018 0.000 2.279 147 R HA 0.232 4.552 4.340 -0.034 0.000 0.195 147 R C 0.084 176.367 176.300 -0.028 0.000 0.905 147 R CA 0.086 56.184 56.100 -0.003 0.000 1.044 147 R CB 0.716 31.012 30.300 -0.006 0.000 1.056 147 R HN 0.101 nan 8.270 nan 0.000 0.535 148 C N 2.167 121.449 119.300 -0.029 0.000 2.647 148 C HA 0.386 4.826 4.460 -0.034 0.000 0.273 148 C C 1.276 176.245 174.990 -0.035 0.000 1.088 148 C CA -0.821 58.157 59.018 -0.066 0.000 1.529 148 C CB 0.174 27.827 27.740 -0.144 0.000 1.810 148 C HN 0.338 nan 8.230 nan 0.000 0.422 149 R N 1.895 122.385 120.500 -0.017 0.000 2.148 149 R HA -0.052 4.267 4.340 -0.034 0.000 0.227 149 R C 2.133 178.428 176.300 -0.009 0.000 1.103 149 R CA 1.532 57.628 56.100 -0.006 0.000 0.983 149 R CB -0.469 29.832 30.300 0.001 0.000 0.874 149 R HN 0.846 nan 8.270 nan 0.000 0.451 150 S N -0.284 115.414 115.700 -0.003 0.000 2.603 150 S HA 0.095 4.545 4.470 -0.034 0.000 0.220 150 S C 1.634 176.205 174.600 -0.048 0.000 0.967 150 S CA 0.234 58.436 58.200 0.003 0.000 0.920 150 S CB -0.061 63.172 63.200 0.055 0.000 0.773 150 S HN 0.203 nan 8.310 nan 0.000 0.529 151 L N 1.039 122.204 121.223 -0.096 0.000 2.766 151 L HA 0.230 4.549 4.340 -0.034 0.000 0.242 151 L C 0.144 176.953 176.870 -0.102 0.000 1.136 151 L CA -0.173 54.573 54.840 -0.156 0.000 0.933 151 L CB 0.071 41.976 42.059 -0.256 0.000 1.241 151 L HN 0.153 nan 8.230 nan 0.000 0.522 152 T N 0.669 115.195 114.554 -0.047 0.000 2.908 152 T HA 0.215 4.545 4.350 -0.034 0.000 0.301 152 T C 1.268 175.974 174.700 0.010 0.000 1.019 152 T CA 1.106 63.203 62.100 -0.006 0.000 1.152 152 T CB 0.816 69.691 68.868 0.013 0.000 0.966 152 T HN 0.572 nan 8.240 nan 0.000 0.540 153 G N 2.804 111.630 108.800 0.044 0.000 2.184 153 G HA2 -0.253 3.687 3.960 -0.034 0.000 0.264 153 G HA3 -0.253 3.687 3.960 -0.034 0.000 0.264 153 G C 0.041 175.010 174.900 0.115 0.000 0.975 153 G CA 0.257 45.420 45.100 0.106 0.000 0.642 153 G HN 0.675 nan 8.290 nan 0.000 0.536 154 K N 1.202 121.574 120.400 -0.048 0.000 2.203 154 K HA 0.544 4.844 4.320 -0.034 0.000 0.251 154 K C -2.617 173.742 176.600 -0.401 0.000 0.944 154 K CA -2.176 53.984 56.287 -0.211 0.000 0.829 154 K CB 2.421 34.793 32.500 -0.213 0.000 1.125 154 K HN -0.011 nan 8.250 nan 0.000 0.430 155 P HA 0.096 nan 4.420 nan 0.000 0.276 155 P C -1.334 175.728 177.300 -0.397 0.000 1.230 155 P CA -0.235 62.472 63.100 -0.655 0.000 0.776 155 P CB 0.559 31.749 31.700 -0.850 0.000 0.888 156 K N 3.280 123.449 120.400 -0.385 0.000 2.483 156 K HA 0.474 4.774 4.320 -0.034 0.000 0.256 156 K C -0.552 175.836 176.600 -0.352 0.000 0.961 156 K CA -0.478 55.569 56.287 -0.401 0.000 0.873 156 K CB 1.260 33.383 32.500 -0.629 0.000 1.107 156 K HN 0.403 nan 8.250 nan 0.000 0.432 157 L N 4.003 124.934 121.223 -0.487 0.000 2.296 157 L HA 0.532 4.851 4.340 -0.034 0.000 0.286 157 L C -0.814 175.638 176.870 -0.697 0.000 1.023 157 L CA -0.809 53.810 54.840 -0.369 0.000 0.812 157 L CB 0.519 42.438 42.059 -0.233 0.000 1.223 157 L HN 0.431 nan 8.230 nan 0.000 0.421 158 F N 3.810 123.583 119.950 -0.294 0.000 2.427 158 F HA 0.515 5.026 4.527 -0.028 0.000 0.348 158 F C 0.127 175.825 175.800 -0.170 0.000 1.125 158 F CA -0.386 57.444 58.000 -0.283 0.000 0.989 158 F CB 1.573 40.356 39.000 -0.361 0.000 1.165 158 F HN 0.244 nan 8.300 nan 0.000 0.442 159 I N 5.388 125.953 120.570 -0.009 0.000 2.339 159 I HA 0.366 4.516 4.170 -0.034 0.000 0.290 159 I C -0.827 175.363 176.117 0.122 0.000 0.994 159 I CA -0.527 60.833 61.300 0.100 0.000 1.191 159 I CB 1.119 39.165 38.000 0.077 0.000 1.343 159 I HN 0.312 nan 8.210 nan 0.000 0.458 160 I N 6.157 126.806 120.570 0.131 0.000 2.420 160 I HA 0.242 4.392 4.170 -0.034 0.000 0.282 160 I C -0.298 175.904 176.117 0.141 0.000 1.019 160 I CA -0.735 60.629 61.300 0.107 0.000 1.130 160 I CB 1.317 39.334 38.000 0.029 0.000 1.262 160 I HN 0.535 nan 8.210 nan 0.000 0.454 161 Q N 5.898 125.801 119.800 0.172 0.000 2.430 161 Q HA 0.767 5.087 4.340 -0.034 0.000 0.245 161 Q C -1.202 174.840 176.000 0.071 0.000 1.021 161 Q CA -0.290 55.603 55.803 0.152 0.000 0.867 161 Q CB 1.110 29.971 28.738 0.205 0.000 1.210 161 Q HN 0.785 nan 8.270 nan 0.000 0.487 162 A N 2.325 125.165 122.820 0.034 0.000 2.590 162 A HA 0.505 4.805 4.320 -0.034 0.000 0.294 162 A C -0.835 176.744 177.584 -0.008 0.000 1.046 162 A CA -0.769 51.283 52.037 0.024 0.000 0.684 162 A CB 0.399 19.464 19.000 0.108 0.000 1.279 162 A HN 0.667 nan 8.150 nan 0.000 0.415 163 C N 0.341 119.616 119.300 -0.042 0.000 2.700 163 C HA 0.438 4.878 4.460 -0.034 0.000 0.397 163 C C 1.566 176.568 174.990 0.021 0.000 1.301 163 C CA -0.013 58.972 59.018 -0.055 0.000 2.219 163 C CB -0.045 27.651 27.740 -0.073 0.000 2.699 163 C HN 0.812 nan 8.230 nan 0.000 0.669 164 R N 0.886 121.395 120.500 0.014 0.000 2.662 164 R HA 0.427 4.747 4.340 -0.034 0.000 0.396 164 R C 0.494 176.795 176.300 0.001 0.000 1.096 164 R CA 0.389 56.490 56.100 0.003 0.000 1.081 164 R CB 0.423 30.695 30.300 -0.046 0.000 1.382 164 R HN 1.055 nan 8.270 nan 0.000 0.580 165 G N -0.204 108.604 108.800 0.013 0.000 2.325 165 G HA2 -0.187 3.753 3.960 -0.034 0.000 0.285 165 G HA3 -0.187 3.753 3.960 -0.034 0.000 0.285 165 G C 0.159 175.059 174.900 -0.001 0.000 1.303 165 G CA -0.136 44.956 45.100 -0.014 0.000 0.970 165 G HN 0.020 nan 8.290 nan 0.000 0.490 166 T N -1.936 112.581 114.554 -0.062 0.000 3.040 166 T HA 0.387 4.717 4.350 -0.034 0.000 0.266 166 T C 0.230 174.829 174.700 -0.169 0.000 1.005 166 T CA 0.389 62.455 62.100 -0.057 0.000 0.906 166 T CB 0.429 69.247 68.868 -0.084 0.000 1.082 166 T HN 0.469 nan 8.240 nan 0.000 0.531 167 E N 1.749 121.760 120.200 -0.315 0.000 2.392 167 E HA 0.330 4.660 4.350 -0.034 0.000 0.264 167 E C -0.360 176.034 176.600 -0.343 0.000 1.024 167 E CA -0.072 56.016 56.400 -0.519 0.000 0.903 167 E CB 1.219 30.235 29.700 -1.139 0.000 0.963 167 E HN 0.499 nan 8.360 nan 0.000 0.432 168 L N 2.060 123.211 121.223 -0.119 0.000 2.329 168 L HA 0.254 4.574 4.340 -0.034 0.000 0.279 168 L C 0.340 177.409 176.870 0.331 0.000 1.014 168 L CA -0.849 54.082 54.840 0.152 0.000 0.814 168 L CB 1.417 43.528 42.059 0.087 0.000 1.257 168 L HN 0.311 nan 8.230 nan 0.000 0.424 169 D N 1.558 122.230 120.400 0.453 0.000 2.347 169 D HA 0.133 4.753 4.640 -0.034 0.000 0.235 169 D C 0.489 176.902 176.300 0.189 0.000 1.149 169 D CA -0.377 53.824 54.000 0.333 0.000 0.850 169 D CB 1.580 42.492 40.800 0.187 0.000 1.061 169 D HN 0.560 nan 8.370 nan 0.000 0.487 170 C N 3.245 122.629 119.300 0.140 0.000 2.500 170 C HA 0.329 4.769 4.460 -0.034 0.000 0.273 170 C C 1.445 176.465 174.990 0.050 0.000 1.428 170 C CA 0.459 59.527 59.018 0.082 0.000 1.766 170 C CB -1.457 26.326 27.740 0.071 0.000 1.817 170 C HN 0.885 nan 8.230 nan 0.000 0.543 171 G N 0.564 109.395 108.800 0.053 0.000 2.855 171 G HA2 -0.084 3.856 3.960 -0.034 0.000 0.352 171 G HA3 -0.084 3.856 3.960 -0.034 0.000 0.352 171 G C -1.050 173.862 174.900 0.020 0.000 1.415 171 G CA -0.014 45.103 45.100 0.029 0.000 0.871 171 G HN 0.512 nan 8.290 nan 0.000 0.543 172 I N -0.410 120.167 120.570 0.011 0.000 2.656 172 I HA 0.603 4.753 4.170 -0.034 0.000 0.292 172 I C -0.078 176.041 176.117 0.003 0.000 1.144 172 I CA -0.904 60.402 61.300 0.009 0.000 1.038 172 I CB 2.003 40.009 38.000 0.010 0.000 1.244 172 I HN 0.737 nan 8.210 nan 0.000 0.420 173 E N 3.919 124.121 120.200 0.004 0.000 2.384 173 E HA 0.315 4.645 4.350 -0.034 0.000 0.266 173 E C -0.117 176.483 176.600 -0.001 0.000 1.012 173 E CA 0.159 56.559 56.400 0.000 0.000 0.901 173 E CB 0.584 30.287 29.700 0.004 0.000 0.967 173 E HN 0.692 nan 8.360 nan 0.000 0.435 180 D N 1.996 122.398 120.400 0.003 0.000 2.505 180 D HA 0.310 4.929 4.640 -0.034 0.000 0.250 180 D C -1.291 175.010 176.300 0.002 0.000 1.164 180 D CA -0.415 53.585 54.000 -0.000 0.000 0.870 180 D CB 1.215 42.014 40.800 -0.000 0.000 1.160 180 D HN 0.093 nan 8.370 nan 0.000 0.549 181 D N 4.030 124.429 120.400 -0.001 0.000 2.380 181 D HA 0.185 4.805 4.640 -0.034 0.000 0.230 181 D C -0.072 176.230 176.300 0.003 0.000 1.154 181 D CA -0.276 53.726 54.000 0.005 0.000 0.859 181 D CB 0.665 41.467 40.800 0.003 0.000 1.045 181 D HN 0.291 nan 8.370 nan 0.000 0.495 182 M N 2.392 122.005 119.600 0.021 0.000 2.596 182 M HA 0.304 4.764 4.480 -0.034 0.000 0.364 182 M C 0.196 176.544 176.300 0.081 0.000 1.158 182 M CA -0.634 54.691 55.300 0.042 0.000 0.940 182 M CB -0.041 32.593 32.600 0.056 0.000 1.388 182 M HN 0.355 nan 8.290 nan 0.000 0.522 183 A N -0.033 122.820 122.820 0.055 0.000 2.566 183 A HA 0.099 4.399 4.320 -0.034 0.000 0.245 183 A C 1.258 178.884 177.584 0.070 0.000 1.056 183 A CA 0.345 52.414 52.037 0.054 0.000 0.757 183 A CB -0.479 18.542 19.000 0.036 0.000 0.979 183 A HN 0.789 nan 8.150 nan 0.000 0.508 184 C N 2.022 121.364 119.300 0.069 0.000 4.165 184 C HA -0.184 4.255 4.460 -0.034 0.000 0.299 184 C C 1.663 176.714 174.990 0.100 0.000 1.445 184 C CA 1.250 60.308 59.018 0.067 0.000 2.029 184 C CB -3.133 24.636 27.740 0.048 0.000 1.288 184 C HN 1.140 nan 8.230 nan 0.000 0.752 185 H N 0.361 119.444 119.070 0.021 0.000 2.372 185 H HA 0.073 4.609 4.556 -0.033 0.000 0.301 185 H C 1.067 176.410 175.328 0.025 0.000 1.065 185 H CA 1.229 57.290 56.048 0.021 0.000 1.364 185 H CB 0.283 30.056 29.762 0.017 0.000 1.406 185 H HN 0.602 nan 8.280 nan 0.000 0.521 186 K N 0.699 121.018 120.400 -0.134 0.000 2.480 186 K HA 0.380 4.680 4.320 -0.034 0.000 0.258 186 K C -0.801 175.774 176.600 -0.042 0.000 0.990 186 K CA -0.838 55.342 56.287 -0.180 0.000 0.857 186 K CB 3.095 35.440 32.500 -0.258 0.000 1.384 186 K HN 0.226 nan 8.250 nan 0.000 0.446 187 I N -1.708 118.848 120.570 -0.022 0.000 2.797 187 I HA 0.575 4.725 4.170 -0.034 0.000 0.307 187 I C -2.499 173.636 176.117 0.031 0.000 1.033 187 I CA -2.592 58.722 61.300 0.023 0.000 1.071 187 I CB 1.270 39.300 38.000 0.049 0.000 1.255 187 I HN 0.293 nan 8.210 nan 0.000 0.445 188 P HA 0.067 nan 4.420 nan 0.000 0.269 188 P C 0.950 178.300 177.300 0.084 0.000 1.209 188 P CA -0.547 62.587 63.100 0.058 0.000 0.776 188 P CB 0.941 32.682 31.700 0.068 0.000 0.876 189 V N -1.453 118.503 119.914 0.070 0.000 2.809 189 V HA -0.105 3.994 4.120 -0.034 0.000 0.256 189 V C 0.820 177.017 176.094 0.171 0.000 1.080 189 V CA 1.654 64.015 62.300 0.103 0.000 1.102 189 V CB -0.780 31.079 31.823 0.060 0.000 0.705 189 V HN 0.303 nan 8.190 nan 0.000 0.475 190 D N 1.068 121.538 120.400 0.118 0.000 2.339 190 D HA 0.392 5.012 4.640 -0.034 0.000 0.217 190 D C 1.123 177.601 176.300 0.297 0.000 1.050 190 D CA 0.778 54.839 54.000 0.101 0.000 0.856 190 D CB 0.374 41.155 40.800 -0.032 0.000 0.922 190 D HN 0.670 nan 8.370 nan 0.000 0.518 191 A N 0.785 123.768 122.820 0.272 0.000 2.406 191 A HA 0.194 4.493 4.320 -0.034 0.000 0.243 191 A C 0.562 178.362 177.584 0.361 0.000 1.082 191 A CA 0.045 52.247 52.037 0.276 0.000 0.786 191 A CB 0.259 19.369 19.000 0.183 0.000 1.029 191 A HN 0.242 nan 8.150 nan 0.000 0.495 192 D N -1.489 119.094 120.400 0.304 0.000 3.017 192 D HA -0.153 4.466 4.640 -0.034 0.000 0.220 192 D C -0.751 175.587 176.300 0.064 0.000 1.141 192 D CA 1.332 55.453 54.000 0.201 0.000 0.848 192 D CB -1.808 39.055 40.800 0.105 0.000 1.102 192 D HN 0.425 nan 8.370 nan 0.000 0.427 193 F N 0.032 120.062 119.950 0.133 0.000 2.450 193 F HA 0.627 5.137 4.527 -0.027 0.000 0.332 193 F C 0.550 176.427 175.800 0.128 0.000 1.093 193 F CA -1.014 57.052 58.000 0.111 0.000 1.003 193 F CB 1.676 40.759 39.000 0.138 0.000 1.151 193 F HN -0.113 nan 8.300 nan 0.000 0.474 194 L N 3.449 124.806 121.223 0.223 0.000 2.410 194 L HA 0.564 4.884 4.340 -0.034 0.000 0.270 194 L C -1.918 175.023 176.870 0.119 0.000 0.983 194 L CA -0.451 54.530 54.840 0.236 0.000 0.822 194 L CB 1.256 43.454 42.059 0.232 0.000 1.285 194 L HN 0.456 nan 8.230 nan 0.000 0.409 195 Y N 3.664 124.071 120.300 0.179 0.000 2.335 195 Y HA 0.711 5.246 4.550 -0.025 0.000 0.338 195 Y C 0.223 176.116 175.900 -0.012 0.000 0.977 195 Y CA -0.755 57.354 58.100 0.015 0.000 1.114 195 Y CB 2.160 40.508 38.460 -0.187 0.000 1.182 195 Y HN 0.641 nan 8.280 nan 0.000 0.463 196 A N 4.309 127.194 122.820 0.107 0.000 2.511 196 A HA 0.549 4.848 4.320 -0.034 0.000 0.340 196 A C -1.477 176.150 177.584 0.073 0.000 1.396 196 A CA -0.526 51.629 52.037 0.197 0.000 0.887 196 A CB -0.577 18.638 19.000 0.357 0.000 1.145 196 A HN 0.705 nan 8.150 nan 0.000 0.497 197 Y N 1.196 121.501 120.300 0.009 0.000 2.309 197 Y HA 0.205 4.738 4.550 -0.028 0.000 0.327 197 Y C 1.909 177.363 175.900 -0.744 0.000 1.172 197 Y CA 0.676 58.653 58.100 -0.206 0.000 1.280 197 Y CB 1.412 39.804 38.460 -0.113 0.000 1.234 197 Y HN 0.770 nan 8.280 nan 0.000 0.512 198 S N -0.352 114.879 115.700 -0.780 0.000 2.481 198 S HA -0.013 4.436 4.470 -0.034 0.000 0.231 198 S C 0.672 174.981 174.600 -0.486 0.000 0.996 198 S CA 0.979 58.417 58.200 -1.270 0.000 0.942 198 S CB -0.074 62.794 63.200 -0.554 0.000 0.768 198 S HN 0.703 nan 8.310 nan 0.000 0.520 199 T N -0.099 114.319 114.554 -0.227 0.000 2.792 199 T HA 0.626 4.956 4.350 -0.034 0.000 0.303 199 T C -1.027 173.627 174.700 -0.076 0.000 1.310 199 T CA -0.208 61.838 62.100 -0.089 0.000 1.007 199 T CB 1.329 70.185 68.868 -0.020 0.000 1.335 199 T HN 0.480 nan 8.240 nan 0.000 0.504 200 A N 2.629 125.409 122.820 -0.067 0.000 2.406 200 A HA 0.628 4.928 4.320 -0.034 0.000 0.243 200 A C -2.465 175.100 177.584 -0.031 0.000 1.082 200 A CA -1.005 50.972 52.037 -0.100 0.000 0.786 200 A CB -0.612 18.249 19.000 -0.231 0.000 1.029 200 A HN 0.609 nan 8.150 nan 0.000 0.495 201 P HA 0.217 nan 4.420 nan 0.000 0.262 201 P C 0.973 178.340 177.300 0.111 0.000 1.182 201 P CA 1.978 65.039 63.100 -0.065 0.000 0.761 201 P CB 0.499 32.145 31.700 -0.090 0.000 0.795 202 G N 0.973 109.807 108.800 0.056 0.000 2.176 202 G HA2 -0.263 3.677 3.960 -0.034 0.000 0.253 202 G HA3 -0.263 3.677 3.960 -0.034 0.000 0.253 202 G C -0.268 174.610 174.900 -0.037 0.000 0.979 202 G CA -0.265 44.852 45.100 0.029 0.000 0.641 202 G HN 0.435 nan 8.290 nan 0.000 0.530 203 Y N -0.880 119.412 120.300 -0.014 0.000 2.496 203 Y HA 0.673 5.202 4.550 -0.036 0.000 0.331 203 Y C 0.615 176.549 175.900 0.058 0.000 1.140 203 Y CA -1.563 56.558 58.100 0.035 0.000 1.166 203 Y CB 0.738 39.223 38.460 0.041 0.000 1.249 203 Y HN 0.175 nan 8.280 nan 0.000 0.479 204 Y N 0.866 121.168 120.300 0.002 0.000 2.385 204 Y HA 0.272 4.800 4.550 -0.037 0.000 0.346 204 Y C 0.199 176.029 175.900 -0.118 0.000 1.270 204 Y CA 0.178 58.206 58.100 -0.121 0.000 1.472 204 Y CB 0.724 39.049 38.460 -0.224 0.000 1.354 204 Y HN 0.449 nan 8.280 nan 0.000 0.611 205 S N 3.784 119.113 115.700 -0.619 0.000 2.614 205 S HA 0.397 4.846 4.470 -0.034 0.000 0.288 205 S C -1.688 172.438 174.600 -0.789 0.000 1.137 205 S CA -0.622 57.298 58.200 -0.467 0.000 0.992 205 S CB 0.153 63.190 63.200 -0.271 0.000 1.026 205 S HN 0.589 nan 8.310 nan 0.000 0.486 206 W N 3.596 124.449 121.300 -0.745 0.000 2.316 206 W HA 0.675 5.315 4.660 -0.032 0.000 0.321 206 W C 0.692 176.758 176.519 -0.755 0.000 1.203 206 W CA -0.431 56.310 57.345 -1.007 0.000 1.214 206 W CB 0.852 29.022 29.460 -2.149 0.000 1.169 206 W HN 0.648 nan 8.180 nan 0.000 0.561 207 R N 2.851 123.225 120.500 -0.209 0.000 2.668 207 R HA 0.379 4.698 4.340 -0.034 0.000 0.272 207 R C -1.358 175.035 176.300 0.155 0.000 1.019 207 R CA -0.754 55.339 56.100 -0.011 0.000 0.894 207 R CB 1.264 31.532 30.300 -0.054 0.000 1.228 207 R HN 0.591 nan 8.270 nan 0.000 0.460 208 N N 0.547 119.387 118.700 0.233 0.000 2.240 208 N HA 0.167 4.887 4.740 -0.034 0.000 0.302 208 N C -0.131 175.488 175.510 0.181 0.000 1.106 208 N CA -0.466 52.738 53.050 0.256 0.000 0.778 208 N CB 2.137 40.840 38.487 0.361 0.000 1.431 208 N HN 0.581 nan 8.380 nan 0.000 0.479 209 S N 1.689 117.482 115.700 0.156 0.000 2.399 209 S HA -0.238 4.212 4.470 -0.034 0.000 0.231 209 S C 1.449 176.115 174.600 0.110 0.000 1.022 209 S CA 1.365 59.636 58.200 0.119 0.000 0.983 209 S CB -0.376 62.888 63.200 0.107 0.000 0.803 209 S HN 0.833 nan 8.310 nan 0.000 0.480 210 K N 1.290 121.764 120.400 0.122 0.000 2.098 210 K HA 0.002 4.302 4.320 -0.034 0.000 0.203 210 K C 0.720 177.385 176.600 0.108 0.000 1.051 210 K CA 1.466 57.815 56.287 0.104 0.000 0.957 210 K CB 0.011 32.569 32.500 0.098 0.000 0.738 210 K HN 0.143 nan 8.250 nan 0.000 0.447 211 D N -0.050 120.435 120.400 0.143 0.000 2.407 211 D HA 0.193 4.813 4.640 -0.034 0.000 0.208 211 D C 0.654 177.050 176.300 0.160 0.000 1.083 211 D CA 0.861 54.950 54.000 0.149 0.000 0.844 211 D CB 1.174 42.083 40.800 0.182 0.000 0.967 211 D HN 0.485 nan 8.370 nan 0.000 0.506 212 G N 1.174 110.071 108.800 0.161 0.000 2.587 212 G HA2 -0.180 3.760 3.960 -0.034 0.000 0.212 212 G HA3 -0.180 3.760 3.960 -0.034 0.000 0.212 212 G C -0.036 174.978 174.900 0.191 0.000 1.327 212 G CA -0.220 44.965 45.100 0.142 0.000 0.898 212 G HN 0.384 nan 8.290 nan 0.000 0.551 213 S N -0.464 115.327 115.700 0.153 0.000 2.584 213 S HA 0.447 4.896 4.470 -0.034 0.000 0.273 213 S C 1.107 175.850 174.600 0.238 0.000 1.311 213 S CA 0.578 58.875 58.200 0.161 0.000 1.034 213 S CB 1.027 64.291 63.200 0.108 0.000 0.939 213 S HN 0.854 nan 8.310 nan 0.000 0.513 214 W N 1.323 122.555 121.300 -0.113 0.000 2.335 214 W HA -0.073 4.568 4.660 -0.031 0.000 0.311 214 W C 2.017 178.337 176.519 -0.333 0.000 1.213 214 W CA 0.227 57.220 57.345 -0.587 0.000 1.274 214 W CB -1.507 27.466 29.460 -0.812 0.000 1.148 214 W HN 0.892 nan 8.180 nan 0.000 0.498 215 F N 0.770 120.729 119.950 0.016 0.000 2.084 215 F HA -0.184 4.326 4.527 -0.029 0.000 0.296 215 F C 2.116 177.948 175.800 0.054 0.000 1.111 215 F CA 1.559 59.576 58.000 0.030 0.000 1.224 215 F CB -0.771 38.261 39.000 0.052 0.000 0.991 215 F HN -0.329 nan 8.300 nan 0.000 0.471 216 I N 0.606 121.161 120.570 -0.025 0.000 2.315 216 I HA -0.269 3.881 4.170 -0.034 0.000 0.248 216 I C 2.309 178.372 176.117 -0.089 0.000 1.117 216 I CA 1.252 62.459 61.300 -0.156 0.000 1.404 216 I CB -1.613 36.387 38.000 -0.000 0.000 1.071 216 I HN 0.348 nan 8.210 nan 0.000 0.419 217 Q N 0.397 120.211 119.800 0.023 0.000 2.077 217 Q HA -0.204 4.116 4.340 -0.034 0.000 0.206 217 Q C 2.447 178.479 176.000 0.053 0.000 0.989 217 Q CA 2.301 58.149 55.803 0.075 0.000 0.853 217 Q CB -0.195 28.662 28.738 0.199 0.000 0.907 217 Q HN 0.430 nan 8.270 nan 0.000 0.418 218 S N 0.844 116.571 115.700 0.046 0.000 2.368 218 S HA -0.120 4.329 4.470 -0.034 0.000 0.224 218 S C 1.834 176.412 174.600 -0.036 0.000 1.029 218 S CA 0.871 59.107 58.200 0.061 0.000 0.988 218 S CB -0.265 63.008 63.200 0.122 0.000 0.838 218 S HN 0.251 nan 8.310 nan 0.000 0.462 219 L N 1.506 122.607 121.223 -0.202 0.000 2.017 219 L HA -0.088 4.232 4.340 -0.034 0.000 0.208 219 L C 2.260 179.055 176.870 -0.125 0.000 1.073 219 L CA 1.686 56.386 54.840 -0.233 0.000 0.745 219 L CB -1.004 40.742 42.059 -0.522 0.000 0.894 219 L HN 0.317 nan 8.230 nan 0.000 0.432 220 C N -0.493 118.734 119.300 -0.123 0.000 2.446 220 C HA -0.063 4.377 4.460 -0.034 0.000 0.277 220 C C 3.007 177.945 174.990 -0.086 0.000 1.275 220 C CA 0.599 59.548 59.018 -0.115 0.000 1.727 220 C CB -1.515 26.179 27.740 -0.077 0.000 2.010 220 C HN 0.744 nan 8.230 nan 0.000 0.486 221 A N 0.205 123.000 122.820 -0.041 0.000 1.883 221 A HA -0.199 4.101 4.320 -0.034 0.000 0.217 221 A C 2.156 179.729 177.584 -0.019 0.000 1.186 221 A CA 1.934 53.956 52.037 -0.026 0.000 0.624 221 A CB -0.498 18.508 19.000 0.011 0.000 0.822 221 A HN 0.494 nan 8.150 nan 0.000 0.444 222 M N -0.685 118.938 119.600 0.039 0.000 2.254 222 M HA 0.034 4.493 4.480 -0.034 0.000 0.265 222 M C 2.117 178.494 176.300 0.130 0.000 1.066 222 M CA 1.027 56.417 55.300 0.149 0.000 1.123 222 M CB -1.291 31.433 32.600 0.207 0.000 1.388 222 M HN 0.383 nan 8.290 nan 0.000 0.425 223 L N -0.123 121.109 121.223 0.015 0.000 2.056 223 L HA -0.209 4.111 4.340 -0.034 0.000 0.207 223 L C 2.595 179.408 176.870 -0.095 0.000 1.078 223 L CA 1.217 56.021 54.840 -0.061 0.000 0.749 223 L CB -0.655 41.232 42.059 -0.287 0.000 0.901 223 L HN 0.298 nan 8.230 nan 0.000 0.433 224 K N 0.168 120.496 120.400 -0.121 0.000 2.063 224 K HA -0.281 4.019 4.320 -0.034 0.000 0.208 224 K C 2.181 178.701 176.600 -0.134 0.000 1.048 224 K CA 1.828 58.040 56.287 -0.125 0.000 0.928 224 K CB -0.025 32.406 32.500 -0.114 0.000 0.713 224 K HN 0.289 nan 8.250 nan 0.000 0.442 225 Q N -1.251 118.440 119.800 -0.182 0.000 2.212 225 Q HA -0.113 4.207 4.340 -0.034 0.000 0.199 225 Q C 0.617 176.380 176.000 -0.395 0.000 0.950 225 Q CA 1.127 56.702 55.803 -0.381 0.000 0.863 225 Q CB 0.256 28.610 28.738 -0.640 0.000 0.944 225 Q HN 0.400 nan 8.270 nan 0.000 0.465 226 Y N -1.870 118.452 120.300 0.037 0.000 2.527 226 Y HA 0.438 4.967 4.550 -0.034 0.000 0.247 226 Y C 1.567 177.554 175.900 0.146 0.000 1.138 226 Y CA -0.013 58.139 58.100 0.086 0.000 1.228 226 Y CB 0.318 38.846 38.460 0.113 0.000 1.252 226 Y HN 0.180 nan 8.280 nan 0.000 0.531 227 A N 0.427 123.391 122.820 0.240 0.000 2.019 227 A HA -0.170 4.129 4.320 -0.034 0.000 0.219 227 A C 1.567 179.369 177.584 0.364 0.000 1.164 227 A CA 1.973 54.198 52.037 0.313 0.000 0.644 227 A CB -0.510 18.552 19.000 0.103 0.000 0.805 227 A HN 0.431 nan 8.150 nan 0.000 0.449 228 D N -1.492 118.995 120.400 0.145 0.000 2.328 228 D HA 0.055 4.675 4.640 -0.034 0.000 0.226 228 D C 0.985 177.059 176.300 -0.377 0.000 1.066 228 D CA 0.526 54.466 54.000 -0.099 0.000 0.861 228 D CB 0.073 40.790 40.800 -0.138 0.000 0.912 228 D HN 0.506 nan 8.370 nan 0.000 0.521 229 K N -0.866 119.559 120.400 0.043 0.000 2.620 229 K HA 0.260 4.560 4.320 -0.034 0.000 0.208 229 K C 0.278 177.120 176.600 0.402 0.000 1.582 229 K CA -0.142 56.206 56.287 0.101 0.000 1.083 229 K CB 1.353 33.934 32.500 0.136 0.000 1.420 229 K HN 0.015 nan 8.250 nan 0.000 0.582 230 L N 1.897 123.398 121.223 0.464 0.000 2.334 230 L HA 0.312 4.632 4.340 -0.034 0.000 0.273 230 L C 0.244 177.333 176.870 0.365 0.000 1.013 230 L CA -0.819 54.258 54.840 0.394 0.000 0.816 230 L CB 1.750 43.950 42.059 0.235 0.000 1.278 230 L HN 0.090 nan 8.230 nan 0.000 0.431 231 E N 0.903 121.186 120.200 0.138 0.000 2.404 231 E HA -0.092 4.238 4.350 -0.034 0.000 0.261 231 E C 0.416 176.962 176.600 -0.090 0.000 1.074 231 E CA 0.059 56.207 56.400 -0.420 0.000 0.917 231 E CB 0.784 30.093 29.700 -0.652 0.000 0.965 231 E HN 0.424 nan 8.360 nan 0.000 0.433 232 F N 3.987 123.760 119.950 -0.295 0.000 2.161 232 F HA -0.220 4.287 4.527 -0.034 0.000 0.300 232 F C 1.933 177.736 175.800 0.004 0.000 1.089 232 F CA 1.422 59.388 58.000 -0.058 0.000 1.282 232 F CB -0.033 38.900 39.000 -0.112 0.000 1.010 232 F HN 0.458 nan 8.300 nan 0.000 0.485 233 M N -0.912 118.615 119.600 -0.121 0.000 2.229 233 M HA -0.186 4.274 4.480 -0.034 0.000 0.264 233 M C 2.191 178.514 176.300 0.037 0.000 1.063 233 M CA 1.526 56.745 55.300 -0.135 0.000 1.114 233 M CB -1.732 30.822 32.600 -0.076 0.000 1.387 233 M HN 0.348 nan 8.290 nan 0.000 0.420 234 H N -0.365 118.675 119.070 -0.050 0.000 2.428 234 H HA 0.030 4.565 4.556 -0.034 0.000 0.296 234 H C 2.216 177.514 175.328 -0.051 0.000 1.062 234 H CA 0.738 56.759 56.048 -0.044 0.000 1.350 234 H CB 0.244 29.989 29.762 -0.028 0.000 1.403 234 H HN 0.279 nan 8.280 nan 0.000 0.533 235 I N 0.833 121.485 120.570 0.137 0.000 2.179 235 I HA -0.274 3.875 4.170 -0.034 0.000 0.242 235 I C 2.063 178.219 176.117 0.066 0.000 1.088 235 I CA 1.112 62.495 61.300 0.139 0.000 1.357 235 I CB -0.149 38.049 38.000 0.330 0.000 1.051 235 I HN 0.240 nan 8.210 nan 0.000 0.409 236 L N -0.052 121.139 121.223 -0.053 0.000 2.201 236 L HA -0.169 4.151 4.340 -0.034 0.000 0.212 236 L C 2.531 179.413 176.870 0.021 0.000 1.105 236 L CA 1.235 56.036 54.840 -0.065 0.000 0.775 236 L CB -0.801 41.110 42.059 -0.246 0.000 0.913 236 L HN 0.267 nan 8.230 nan 0.000 0.440 237 T N -0.876 113.688 114.554 0.018 0.000 2.821 237 T HA -0.093 4.237 4.350 -0.034 0.000 0.267 237 T C 2.014 176.729 174.700 0.025 0.000 1.046 237 T CA 0.801 62.916 62.100 0.025 0.000 1.139 237 T CB -0.070 68.805 68.868 0.011 0.000 0.871 237 T HN 0.255 nan 8.240 nan 0.000 0.454 238 R N 0.821 121.328 120.500 0.013 0.000 2.120 238 R HA 0.006 4.326 4.340 -0.034 0.000 0.234 238 R C 2.445 178.797 176.300 0.087 0.000 1.123 238 R CA 0.754 56.871 56.100 0.029 0.000 0.975 238 R CB -1.120 29.178 30.300 -0.004 0.000 0.866 238 R HN 0.323 nan 8.270 nan 0.000 0.446 239 V N 2.203 122.178 119.914 0.102 0.000 2.295 239 V HA -0.243 3.857 4.120 -0.034 0.000 0.246 239 V C 1.878 178.071 176.094 0.165 0.000 1.049 239 V CA 1.791 64.171 62.300 0.133 0.000 1.024 239 V CB -0.589 31.310 31.823 0.127 0.000 0.648 239 V HN 0.258 nan 8.190 nan 0.000 0.447 240 N N 0.205 118.992 118.700 0.144 0.000 2.069 240 N HA -0.203 4.517 4.740 -0.034 0.000 0.191 240 N C 1.963 177.538 175.510 0.109 0.000 1.031 240 N CA 1.731 54.860 53.050 0.131 0.000 0.852 240 N CB -0.451 38.088 38.487 0.086 0.000 1.018 240 N HN 0.446 nan 8.380 nan 0.000 0.423 241 R N 1.106 121.656 120.500 0.083 0.000 2.075 241 R HA -0.039 4.281 4.340 -0.034 0.000 0.232 241 R C 2.079 178.433 176.300 0.090 0.000 1.126 241 R CA 1.339 57.479 56.100 0.066 0.000 0.963 241 R CB -0.037 30.287 30.300 0.040 0.000 0.858 241 R HN 0.139 nan 8.270 nan 0.000 0.435 242 K N -0.119 120.353 120.400 0.119 0.000 2.026 242 K HA -0.120 4.180 4.320 -0.034 0.000 0.208 242 K C 1.847 178.599 176.600 0.253 0.000 1.048 242 K CA 1.770 58.150 56.287 0.155 0.000 0.929 242 K CB -0.011 32.594 32.500 0.175 0.000 0.713 242 K HN 0.070 nan 8.250 nan 0.000 0.439 243 V N 1.182 121.250 119.914 0.257 0.000 2.295 243 V HA -0.239 3.861 4.120 -0.034 0.000 0.246 243 V C 2.415 178.647 176.094 0.230 0.000 1.049 243 V CA 2.008 64.464 62.300 0.261 0.000 1.024 243 V CB -0.711 31.232 31.823 0.200 0.000 0.648 243 V HN 0.503 nan 8.190 nan 0.000 0.447 244 A N 0.540 123.453 122.820 0.155 0.000 1.933 244 A HA -0.207 4.093 4.320 -0.034 0.000 0.218 244 A C 2.439 180.060 177.584 0.062 0.000 1.175 244 A CA 2.568 54.666 52.037 0.101 0.000 0.628 244 A CB -0.701 18.339 19.000 0.068 0.000 0.814 244 A HN 0.656 nan 8.150 nan 0.000 0.444 245 T N -3.301 111.284 114.554 0.052 0.000 3.033 245 T HA 0.110 4.440 4.350 -0.034 0.000 0.248 245 T C 1.460 176.119 174.700 -0.068 0.000 1.040 245 T CA 0.958 63.054 62.100 -0.006 0.000 1.133 245 T CB -0.151 68.712 68.868 -0.009 0.000 0.895 245 T HN 0.531 nan 8.240 nan 0.000 0.465 246 E N -0.041 120.108 120.200 -0.086 0.000 2.447 246 E HA 0.250 4.579 4.350 -0.034 0.000 0.195 246 E C -0.677 175.570 176.600 -0.588 0.000 1.028 246 E CA 0.070 56.281 56.400 -0.315 0.000 0.876 246 E CB 0.156 29.614 29.700 -0.403 0.000 0.885 246 E HN 0.497 nan 8.360 nan 0.000 0.500 247 F N 0.976 120.651 119.950 -0.459 0.000 2.469 247 F HA 0.392 4.900 4.527 -0.032 0.000 0.332 247 F C 0.108 175.452 175.800 -0.762 0.000 1.103 247 F CA -0.775 56.698 58.000 -0.878 0.000 0.979 247 F CB 1.776 39.794 39.000 -1.636 0.000 1.137 247 F HN -0.244 nan 8.300 nan 0.000 0.463 248 E N 1.407 121.302 120.200 -0.509 0.000 2.335 248 E HA 0.349 4.678 4.350 -0.034 0.000 0.280 248 E C -1.273 175.209 176.600 -0.197 0.000 0.918 248 E CA -0.685 55.548 56.400 -0.278 0.000 0.765 248 E CB 1.720 31.310 29.700 -0.184 0.000 1.218 248 E HN 0.630 nan 8.360 nan 0.000 0.425 249 S N 3.173 118.739 115.700 -0.224 0.000 2.585 249 S HA 0.416 4.865 4.470 -0.034 0.000 0.273 249 S C -0.412 174.155 174.600 -0.055 0.000 1.339 249 S CA -0.584 57.448 58.200 -0.280 0.000 1.028 249 S CB 0.544 63.175 63.200 -0.947 0.000 0.906 249 S HN 0.439 nan 8.310 nan 0.000 0.528 250 F N 1.582 121.527 119.950 -0.009 0.000 2.518 250 F HA 0.653 5.160 4.527 -0.033 0.000 0.323 250 F C -0.291 175.627 175.800 0.196 0.000 1.129 250 F CA -0.179 57.936 58.000 0.192 0.000 0.920 250 F CB 1.820 40.886 39.000 0.112 0.000 1.160 250 F HN 0.777 nan 8.300 nan 0.000 0.440 251 S N 4.738 120.184 115.700 -0.423 0.000 2.536 251 S HA 0.412 4.861 4.470 -0.034 0.000 0.271 251 S C 0.164 174.469 174.600 -0.492 0.000 1.134 251 S CA -0.568 57.420 58.200 -0.354 0.000 0.897 251 S CB 0.688 63.996 63.200 0.180 0.000 1.094 251 S HN 0.526 nan 8.310 nan 0.000 0.473 252 F N 1.399 121.216 119.950 -0.221 0.000 2.365 252 F HA 0.134 4.641 4.527 -0.033 0.000 0.300 252 F C 1.419 177.158 175.800 -0.103 0.000 1.090 252 F CA 0.273 58.165 58.000 -0.179 0.000 1.408 252 F CB -0.308 38.660 39.000 -0.055 0.000 1.060 252 F HN 0.497 nan 8.300 nan 0.000 0.534 253 D N 0.506 120.981 120.400 0.124 0.000 2.352 253 D HA 0.294 4.914 4.640 -0.034 0.000 0.245 253 D C 1.237 177.616 176.300 0.132 0.000 1.224 253 D CA 0.234 54.300 54.000 0.110 0.000 0.879 253 D CB 1.224 42.079 40.800 0.092 0.000 1.057 253 D HN 0.107 nan 8.370 nan 0.000 0.491 254 A N 3.100 125.972 122.820 0.088 0.000 2.024 254 A HA -0.179 4.121 4.320 -0.034 0.000 0.220 254 A C 2.038 179.717 177.584 0.158 0.000 1.164 254 A CA 2.034 54.136 52.037 0.109 0.000 0.643 254 A CB -0.781 18.259 19.000 0.067 0.000 0.806 254 A HN 0.672 nan 8.150 nan 0.000 0.451 255 T N -4.917 109.721 114.554 0.140 0.000 3.072 255 T HA 0.028 4.358 4.350 -0.034 0.000 0.266 255 T C 1.123 175.975 174.700 0.254 0.000 1.127 255 T CA 1.180 63.364 62.100 0.141 0.000 1.107 255 T CB -0.365 68.548 68.868 0.075 0.000 0.910 255 T HN 0.405 nan 8.240 nan 0.000 0.513 256 F N 0.695 120.702 119.950 0.094 0.000 2.688 256 F HA 0.372 4.878 4.527 -0.036 0.000 0.310 256 F C 0.472 176.420 175.800 0.247 0.000 1.098 256 F CA -1.228 56.874 58.000 0.171 0.000 1.228 256 F CB 0.606 39.695 39.000 0.147 0.000 1.042 256 F HN 0.239 nan 8.300 nan 0.000 0.557 257 H N 0.413 119.560 119.070 0.128 0.000 2.463 257 H HA 0.533 5.069 4.556 -0.034 0.000 0.332 257 H C 0.560 175.885 175.328 -0.005 0.000 1.127 257 H CA -0.175 55.871 56.048 -0.003 0.000 1.238 257 H CB 1.655 31.384 29.762 -0.054 0.000 1.478 257 H HN 0.198 nan 8.280 nan 0.000 0.499 258 A N 2.877 125.239 122.820 -0.764 0.000 2.872 258 A HA -0.181 4.119 4.320 -0.034 0.000 0.273 258 A C -0.067 177.378 177.584 -0.231 0.000 1.442 258 A CA 0.808 52.509 52.037 -0.561 0.000 0.801 258 A CB -2.140 16.527 19.000 -0.555 0.000 1.031 258 A HN 0.527 nan 8.150 nan 0.000 0.582 259 K N 0.144 120.421 120.400 -0.204 0.000 2.090 259 K HA 0.717 5.017 4.320 -0.034 0.000 0.250 259 K C 0.415 176.991 176.600 -0.040 0.000 1.004 259 K CA -0.168 56.081 56.287 -0.064 0.000 0.919 259 K CB 0.753 33.299 32.500 0.077 0.000 1.045 259 K HN 0.420 nan 8.250 nan 0.000 0.471 260 K N 0.898 121.365 120.400 0.112 0.000 2.439 260 K HA 0.397 4.696 4.320 -0.034 0.000 0.260 260 K C -0.936 175.842 176.600 0.295 0.000 1.032 260 K CA -0.788 55.611 56.287 0.186 0.000 0.882 260 K CB 2.225 34.784 32.500 0.098 0.000 1.420 260 K HN 0.580 nan 8.250 nan 0.000 0.455 261 Q N 0.876 120.870 119.800 0.323 0.000 2.353 261 Q HA 0.511 4.831 4.340 -0.034 0.000 0.275 261 Q C -1.843 174.262 176.000 0.176 0.000 1.029 261 Q CA -0.752 55.222 55.803 0.285 0.000 0.848 261 Q CB 2.106 31.102 28.738 0.430 0.000 1.390 261 Q HN 0.514 nan 8.270 nan 0.000 0.401 262 I N 4.724 125.336 120.570 0.071 0.000 2.436 262 I HA 0.555 4.705 4.170 -0.034 0.000 0.289 262 I C -2.691 173.432 176.117 0.011 0.000 1.010 262 I CA -2.292 59.032 61.300 0.040 0.000 1.098 262 I CB 1.926 39.916 38.000 -0.018 0.000 1.266 262 I HN 0.524 nan 8.210 nan 0.000 0.434 263 P HA 0.258 nan 4.420 nan 0.000 0.275 263 P C -1.422 175.870 177.300 -0.014 0.000 1.266 263 P CA -0.506 62.564 63.100 -0.049 0.000 0.793 263 P CB 0.594 32.310 31.700 0.028 0.000 1.074 264 C N 1.967 121.260 119.300 -0.011 0.000 2.522 264 C HA 0.550 4.990 4.460 -0.034 0.000 0.344 264 C C -0.678 174.401 174.990 0.149 0.000 1.104 264 C CA -0.562 58.483 59.018 0.045 0.000 1.317 264 C CB -1.319 26.413 27.740 -0.013 0.000 1.896 264 C HN 0.396 nan 8.230 nan 0.000 0.443 265 I N 6.057 126.700 120.570 0.121 0.000 2.342 265 I HA 0.423 4.573 4.170 -0.034 0.000 0.291 265 I C -0.232 175.987 176.117 0.171 0.000 1.010 265 I CA -0.173 61.212 61.300 0.142 0.000 1.308 265 I CB 1.451 39.492 38.000 0.068 0.000 1.400 265 I HN 0.328 nan 8.210 nan 0.000 0.488 266 V N 5.343 125.411 119.914 0.257 0.000 2.349 266 V HA 0.269 4.369 4.120 -0.034 0.000 0.284 266 V C -0.056 176.208 176.094 0.284 0.000 1.014 266 V CA -0.371 62.081 62.300 0.252 0.000 0.826 266 V CB 1.383 33.382 31.823 0.294 0.000 1.009 266 V HN 0.767 nan 8.190 nan 0.000 0.431 267 S N 5.612 121.433 115.700 0.201 0.000 2.456 267 S HA 0.627 5.077 4.470 -0.034 0.000 0.316 267 S C 0.220 174.940 174.600 0.201 0.000 1.089 267 S CA -0.597 57.727 58.200 0.206 0.000 1.101 267 S CB 0.924 64.210 63.200 0.143 0.000 0.995 267 S HN 0.710 nan 8.310 nan 0.000 0.468 268 M N 5.224 124.978 119.600 0.256 0.000 2.673 268 M HA 0.304 4.764 4.480 -0.034 0.000 0.334 268 M C -0.565 175.882 176.300 0.245 0.000 1.211 268 M CA -0.092 55.349 55.300 0.234 0.000 0.962 268 M CB 0.165 32.921 32.600 0.260 0.000 1.343 268 M HN 0.375 nan 8.290 nan 0.000 0.511 269 L N 0.369 121.735 121.223 0.237 0.000 2.464 269 L HA 0.195 4.515 4.340 -0.034 0.000 0.264 269 L C 1.461 178.446 176.870 0.192 0.000 1.199 269 L CA 0.115 55.124 54.840 0.282 0.000 0.818 269 L CB 0.803 43.050 42.059 0.313 0.000 1.102 269 L HN 0.342 nan 8.230 nan 0.000 0.473 270 T N -2.738 111.917 114.554 0.169 0.000 3.040 270 T HA 0.292 4.622 4.350 -0.034 0.000 0.266 270 T C 0.346 174.929 174.700 -0.194 0.000 1.005 270 T CA -0.258 61.844 62.100 0.003 0.000 0.906 270 T CB 0.306 69.192 68.868 0.029 0.000 1.082 270 T HN 0.496 nan 8.240 nan 0.000 0.531 271 K N 0.652 120.799 120.400 -0.422 0.000 2.495 271 K HA 0.478 4.778 4.320 -0.034 0.000 0.268 271 K C -1.079 175.332 176.600 -0.315 0.000 1.008 271 K CA -0.883 55.077 56.287 -0.545 0.000 0.882 271 K CB 2.240 34.099 32.500 -1.068 0.000 1.443 271 K HN 0.123 nan 8.250 nan 0.000 0.447 272 E N 1.160 121.243 120.200 -0.195 0.000 2.383 272 E HA 0.143 4.473 4.350 -0.034 0.000 0.264 272 E C -0.901 175.642 176.600 -0.095 0.000 1.050 272 E CA -0.106 56.209 56.400 -0.142 0.000 0.896 272 E CB 0.801 30.465 29.700 -0.060 0.000 0.982 272 E HN 0.212 nan 8.360 nan 0.000 0.424 273 L N 4.016 125.105 121.223 -0.223 0.000 2.343 273 L HA 0.379 4.699 4.340 -0.034 0.000 0.278 273 L C -1.676 174.821 176.870 -0.622 0.000 0.996 273 L CA -0.671 54.041 54.840 -0.214 0.000 0.831 273 L CB 0.462 42.451 42.059 -0.117 0.000 1.232 273 L HN 0.553 nan 8.230 nan 0.000 0.413 274 Y N 3.911 124.024 120.300 -0.313 0.000 2.364 274 Y HA 0.316 4.846 4.550 -0.032 0.000 0.340 274 Y C 0.233 175.882 175.900 -0.418 0.000 0.975 274 Y CA -0.483 57.373 58.100 -0.406 0.000 1.089 274 Y CB 1.505 39.567 38.460 -0.664 0.000 1.192 274 Y HN 0.475 nan 8.280 nan 0.000 0.454 275 F N 0.917 120.938 119.950 0.119 0.000 2.748 275 F HA 0.002 4.508 4.527 -0.035 0.000 0.299 275 F C 0.291 176.220 175.800 0.215 0.000 1.154 275 F CA -0.268 57.819 58.000 0.145 0.000 1.446 275 F CB -0.515 38.568 39.000 0.139 0.000 1.112 275 F HN 0.444 nan 8.300 nan 0.000 0.584 276 Y N -1.346 119.131 120.300 0.296 0.000 2.621 276 Y HA 0.642 5.172 4.550 -0.034 0.000 0.334 276 Y C 0.093 176.122 175.900 0.215 0.000 1.074 276 Y CA -1.793 56.421 58.100 0.190 0.000 1.149 276 Y CB 0.604 39.128 38.460 0.106 0.000 1.302 276 Y HN -0.020 nan 8.280 nan 0.000 0.501 277 H N 0.000 119.172 119.070 0.170 0.000 2.539 277 H HA 0.000 4.536 4.556 -0.034 0.000 0.296 277 H CA 0.000 56.078 56.048 0.050 0.000 1.023 277 H CB 0.000 29.767 29.762 0.008 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496