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 2f9b_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNVES TGSAGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGXXXXXX XXXXXXXXXX XXXDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXSVQAVIPS RTVNRKSTDS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.740 174.700 0.067 0.000 1.109 6 T CA 0.000 62.136 62.100 0.059 0.000 1.349 6 T CB 0.000 68.901 68.868 0.056 0.000 0.612 7 V N -0.524 119.449 119.914 0.098 0.000 2.919 7 V HA 1.063 5.181 4.120 -0.003 0.000 0.316 7 V C 0.188 176.355 176.094 0.121 0.000 1.077 7 V CA -1.038 61.325 62.300 0.105 0.000 0.977 7 V CB 1.380 33.286 31.823 0.138 0.000 1.039 7 V HN 1.376 nan 8.190 nan 0.000 0.441 8 A N 2.162 125.031 122.820 0.081 0.000 2.271 8 A HA 0.926 5.245 4.320 -0.003 0.000 0.288 8 A C 0.573 178.187 177.584 0.050 0.000 1.094 8 A CA -0.158 51.893 52.037 0.023 0.000 0.828 8 A CB 0.707 19.669 19.000 -0.064 0.000 1.091 8 A HN 2.215 nan 8.150 nan 0.000 0.493 9 A N -0.206 122.556 122.820 -0.096 0.000 2.332 9 A HA 0.642 4.960 4.320 -0.003 0.000 0.258 9 A C -0.304 177.245 177.584 -0.057 0.000 1.087 9 A CA 0.134 52.056 52.037 -0.192 0.000 0.802 9 A CB -0.055 18.585 19.000 -0.601 0.000 1.042 9 A HN 1.734 nan 8.150 nan 0.000 0.489 10 Y N -1.746 118.532 120.300 -0.037 0.000 2.644 10 Y HA 0.575 5.124 4.550 -0.003 0.000 0.338 10 Y C -0.035 175.868 175.900 0.004 0.000 1.119 10 Y CA -1.855 56.226 58.100 -0.032 0.000 1.060 10 Y CB 0.655 39.105 38.460 -0.017 0.000 1.294 10 Y HN 0.650 nan 8.280 nan 0.000 0.472 11 N N 0.476 119.317 118.700 0.236 0.000 2.725 11 N HA -0.176 4.562 4.740 -0.003 0.000 0.251 11 N C -1.410 174.132 175.510 0.054 0.000 1.031 11 N CA 0.735 53.871 53.050 0.145 0.000 0.720 11 N CB -0.968 37.624 38.487 0.174 0.000 0.930 11 N HN 0.659 nan 8.380 nan 0.000 0.543 12 L N 0.684 121.922 121.223 0.025 0.000 2.410 12 L HA 0.188 4.526 4.340 -0.003 0.000 0.273 12 L C 1.068 177.928 176.870 -0.016 0.000 1.144 12 L CA 0.933 55.757 54.840 -0.027 0.000 0.863 12 L CB 0.831 42.823 42.059 -0.111 0.000 1.140 12 L HN 0.041 nan 8.230 nan 0.000 0.463 13 T N 1.319 115.838 114.554 -0.058 0.000 2.893 13 T HA 0.466 4.814 4.350 -0.003 0.000 0.291 13 T C -1.077 173.545 174.700 -0.130 0.000 1.028 13 T CA -0.502 61.590 62.100 -0.013 0.000 0.995 13 T CB 0.916 69.793 68.868 0.015 0.000 1.051 13 T HN 0.277 nan 8.240 nan 0.000 0.470 14 W N 2.234 123.486 121.300 -0.079 0.000 2.469 14 W HA 0.595 5.253 4.660 -0.003 0.000 0.320 14 W C 0.143 176.546 176.519 -0.193 0.000 1.086 14 W CA -0.763 56.445 57.345 -0.228 0.000 1.211 14 W CB 0.996 30.185 29.460 -0.451 0.000 1.298 14 W HN 0.064 nan 8.180 nan 0.000 0.525 15 K N 2.714 123.104 120.400 -0.016 0.000 2.502 15 K HA 0.505 4.823 4.320 -0.003 0.000 0.254 15 K C -1.017 175.566 176.600 -0.028 0.000 0.947 15 K CA -0.674 55.606 56.287 -0.011 0.000 0.834 15 K CB 1.848 34.331 32.500 -0.029 0.000 1.112 15 K HN 0.330 nan 8.250 nan 0.000 0.427 16 S N 1.792 117.492 115.700 0.001 0.000 2.614 16 S HA 0.646 5.114 4.470 -0.003 0.000 0.275 16 S C -1.208 173.415 174.600 0.039 0.000 1.161 16 S CA -0.331 57.886 58.200 0.028 0.000 0.969 16 S CB 1.043 64.268 63.200 0.042 0.000 1.059 16 S HN 0.417 nan 8.310 nan 0.000 0.482 17 T N 3.997 118.564 114.554 0.022 0.000 2.893 17 T HA 0.425 4.773 4.350 -0.003 0.000 0.293 17 T C -0.115 174.588 174.700 0.005 0.000 1.027 17 T CA -0.745 61.354 62.100 -0.003 0.000 0.988 17 T CB 1.240 70.112 68.868 0.008 0.000 1.043 17 T HN 0.718 nan 8.240 nan 0.000 0.461 18 N N 0.864 119.552 118.700 -0.020 0.000 2.677 18 N HA -0.232 4.507 4.740 -0.003 0.000 0.249 18 N C 0.073 175.749 175.510 0.276 0.000 1.073 18 N CA 0.934 54.044 53.050 0.100 0.000 0.737 18 N CB -1.258 37.311 38.487 0.137 0.000 0.999 18 N HN 0.764 nan 8.380 nan 0.000 0.543 19 F N -4.670 115.382 119.950 0.171 0.000 2.502 19 F HA -0.315 4.211 4.527 -0.002 0.000 0.480 19 F C 0.971 176.865 175.800 0.157 0.000 0.543 19 F CA 1.108 59.220 58.000 0.187 0.000 1.350 19 F CB -1.242 37.852 39.000 0.158 0.000 1.999 19 F HN 0.057 nan 8.300 nan 0.000 0.267 20 K N 2.432 122.971 120.400 0.231 0.000 2.382 20 K HA 0.349 4.668 4.320 -0.003 0.000 0.286 20 K C -0.370 176.304 176.600 0.124 0.000 1.062 20 K CA 0.618 57.000 56.287 0.158 0.000 1.000 20 K CB 0.367 32.925 32.500 0.097 0.000 0.954 20 K HN 0.134 nan 8.250 nan 0.000 0.470 21 T N 6.121 120.754 114.554 0.130 0.000 2.756 21 T HA 0.471 4.819 4.350 -0.003 0.000 0.290 21 T C -0.097 174.615 174.700 0.020 0.000 0.985 21 T CA -0.591 61.555 62.100 0.077 0.000 0.955 21 T CB 0.275 69.240 68.868 0.163 0.000 0.930 21 T HN 0.419 nan 8.240 nan 0.000 0.451 22 I N 3.358 123.904 120.570 -0.039 0.000 2.646 22 I HA 0.522 4.690 4.170 -0.003 0.000 0.299 22 I C -0.835 175.171 176.117 -0.185 0.000 1.036 22 I CA -1.195 60.054 61.300 -0.086 0.000 1.074 22 I CB 2.238 40.201 38.000 -0.062 0.000 1.258 22 I HN 0.380 nan 8.210 nan 0.000 0.430 23 L N 5.296 126.375 121.223 -0.240 0.000 2.334 23 L HA 0.578 4.916 4.340 -0.003 0.000 0.273 23 L C -0.753 176.068 176.870 -0.082 0.000 1.013 23 L CA 0.188 54.811 54.840 -0.361 0.000 0.816 23 L CB 1.608 43.333 42.059 -0.558 0.000 1.278 23 L HN 0.594 nan 8.230 nan 0.000 0.431 24 E N 2.540 122.714 120.200 -0.044 0.000 2.416 24 E HA 0.628 4.977 4.350 -0.003 0.000 0.273 24 E C -1.882 174.783 176.600 0.108 0.000 0.935 24 E CA -0.576 55.768 56.400 -0.094 0.000 0.784 24 E CB 2.194 31.792 29.700 -0.170 0.000 1.301 24 E HN 0.669 nan 8.360 nan 0.000 0.454 25 W N -0.271 120.864 121.300 -0.276 0.000 2.760 25 W HA 0.560 5.218 4.660 -0.003 0.000 0.430 25 W C -1.434 174.842 176.519 -0.404 0.000 1.072 25 W CA -0.636 56.502 57.345 -0.344 0.000 1.181 25 W CB 0.601 29.809 29.460 -0.421 0.000 1.466 25 W HN 0.341 nan 8.180 nan 0.000 0.597 26 E N 0.845 120.860 120.200 -0.308 0.000 2.423 26 E HA 0.491 4.839 4.350 -0.003 0.000 0.269 26 E C -2.437 173.852 176.600 -0.518 0.000 0.948 26 E CA -2.141 53.894 56.400 -0.609 0.000 0.802 26 E CB 2.981 32.023 29.700 -1.098 0.000 1.339 26 E HN 0.094 nan 8.360 nan 0.000 0.445 27 P HA 0.174 nan 4.420 nan 0.000 0.297 27 P C -0.965 176.357 177.300 0.037 0.000 1.303 27 P CA -0.432 62.601 63.100 -0.112 0.000 0.753 27 P CB 0.650 32.419 31.700 0.115 0.000 1.281 28 K N 0.537 120.964 120.400 0.045 0.000 2.183 28 K HA 0.440 4.758 4.320 -0.003 0.000 0.274 28 K C -2.124 174.533 176.600 0.095 0.000 1.009 28 K CA -1.979 54.339 56.287 0.051 0.000 0.888 28 K CB -0.129 32.368 32.500 -0.004 0.000 1.078 28 K HN 0.329 nan 8.250 nan 0.000 0.459 29 P HA 0.174 nan 4.420 nan 0.000 0.295 29 P C -0.915 176.379 177.300 -0.010 0.000 1.354 29 P CA -0.566 62.543 63.100 0.015 0.000 0.814 29 P CB 0.931 32.499 31.700 -0.220 0.000 0.935 30 V N 5.107 125.029 119.914 0.014 0.000 2.322 30 V HA 0.172 4.290 4.120 -0.003 0.000 0.258 30 V C 0.845 176.940 176.094 0.002 0.000 1.074 30 V CA -0.194 62.112 62.300 0.011 0.000 0.909 30 V CB -1.044 30.794 31.823 0.026 0.000 1.090 30 V HN 0.715 nan 8.190 nan 0.000 0.486 31 N N 2.943 121.637 118.700 -0.009 0.000 2.869 31 N HA -0.182 4.556 4.740 -0.003 0.000 0.249 31 N C 0.044 175.547 175.510 -0.011 0.000 1.104 31 N CA 0.771 53.818 53.050 -0.006 0.000 0.760 31 N CB -0.540 37.951 38.487 0.007 0.000 1.108 31 N HN 0.937 nan 8.380 nan 0.000 0.555 32 Q N -1.128 118.641 119.800 -0.051 0.000 2.553 32 Q HA 0.793 5.132 4.340 -0.003 0.000 0.293 32 Q C -0.884 175.017 176.000 -0.164 0.000 1.038 32 Q CA -1.025 54.737 55.803 -0.068 0.000 0.777 32 Q CB 2.257 30.947 28.738 -0.080 0.000 1.487 32 Q HN 0.028 nan 8.270 nan 0.000 0.426 33 V N -2.093 117.764 119.914 -0.096 0.000 3.141 33 V HA 0.688 4.806 4.120 -0.003 0.000 0.312 33 V C -1.445 174.625 176.094 -0.040 0.000 1.157 33 V CA -0.929 61.340 62.300 -0.052 0.000 1.041 33 V CB 1.499 33.454 31.823 0.220 0.000 1.071 33 V HN 0.815 nan 8.190 nan 0.000 0.441 34 Y N -0.927 119.573 120.300 0.332 0.000 2.499 34 Y HA 0.841 5.389 4.550 -0.003 0.000 0.347 34 Y C 0.252 176.286 175.900 0.223 0.000 0.987 34 Y CA -0.877 57.370 58.100 0.245 0.000 1.044 34 Y CB 2.568 41.202 38.460 0.291 0.000 1.245 34 Y HN 0.762 nan 8.280 nan 0.000 0.461 35 T N 1.862 116.605 114.554 0.315 0.000 2.912 35 T HA 0.630 4.978 4.350 -0.003 0.000 0.299 35 T C -1.249 173.477 174.700 0.043 0.000 1.052 35 T CA -0.662 61.499 62.100 0.101 0.000 0.996 35 T CB 1.749 70.646 68.868 0.049 0.000 1.070 35 T HN 0.311 nan 8.240 nan 0.000 0.465 36 V N 2.901 122.754 119.914 -0.101 0.000 2.581 36 V HA 0.549 4.667 4.120 -0.003 0.000 0.303 36 V C -0.381 175.686 176.094 -0.044 0.000 1.041 36 V CA -0.755 61.461 62.300 -0.141 0.000 0.907 36 V CB 1.890 33.579 31.823 -0.223 0.000 0.994 36 V HN 0.800 nan 8.190 nan 0.000 0.442 37 Q N 3.145 122.978 119.800 0.054 0.000 2.375 37 Q HA 0.697 5.036 4.340 -0.003 0.000 0.271 37 Q C -1.291 174.906 176.000 0.328 0.000 1.074 37 Q CA -0.567 55.361 55.803 0.208 0.000 0.808 37 Q CB 3.297 32.202 28.738 0.278 0.000 1.327 37 Q HN 0.739 nan 8.270 nan 0.000 0.441 38 I N 1.070 121.873 120.570 0.387 0.000 2.686 38 I HA 0.599 4.767 4.170 -0.003 0.000 0.295 38 I C -1.124 175.162 176.117 0.282 0.000 1.114 38 I CA -0.263 61.267 61.300 0.383 0.000 1.038 38 I CB 1.880 40.035 38.000 0.260 0.000 1.238 38 I HN 0.845 nan 8.210 nan 0.000 0.420 39 S N 3.273 119.013 115.700 0.067 0.000 2.776 39 S HA 0.716 5.184 4.470 -0.003 0.000 0.292 39 S C -0.417 174.096 174.600 -0.146 0.000 1.187 39 S CA -0.455 57.581 58.200 -0.274 0.000 0.834 39 S CB 1.701 64.191 63.200 -1.183 0.000 1.199 39 S HN 0.719 nan 8.310 nan 0.000 0.514 40 T N -1.108 113.284 114.554 -0.269 0.000 2.876 40 T HA 0.544 4.892 4.350 -0.003 0.000 0.277 40 T C 0.745 175.274 174.700 -0.285 0.000 0.997 40 T CA -0.940 60.969 62.100 -0.318 0.000 0.966 40 T CB 0.481 69.148 68.868 -0.334 0.000 1.312 40 T HN 0.430 nan 8.240 nan 0.000 0.598 41 K N 0.954 121.216 120.400 -0.230 0.000 2.097 41 K HA -0.033 4.285 4.320 -0.003 0.000 0.206 41 K C 1.820 178.326 176.600 -0.157 0.000 1.049 41 K CA 1.595 57.786 56.287 -0.160 0.000 0.933 41 K CB -0.560 31.868 32.500 -0.120 0.000 0.717 41 K HN 0.772 nan 8.250 nan 0.000 0.442 42 S N -0.618 114.984 115.700 -0.164 0.000 2.651 42 S HA 0.360 4.828 4.470 -0.003 0.000 0.246 42 S C 0.493 175.001 174.600 -0.153 0.000 1.039 42 S CA -0.572 57.548 58.200 -0.133 0.000 1.013 42 S CB 0.814 63.956 63.200 -0.096 0.000 0.861 42 S HN 0.193 nan 8.310 nan 0.000 0.485 43 G N 0.388 109.053 108.800 -0.225 0.000 2.601 43 G HA2 0.572 4.530 3.960 -0.003 0.000 0.317 43 G HA3 0.572 4.530 3.960 -0.003 0.000 0.317 43 G C -1.090 173.652 174.900 -0.263 0.000 1.246 43 G CA -0.678 44.304 45.100 -0.197 0.000 1.012 43 G HN 0.247 nan 8.290 nan 0.000 0.494 44 D N -0.871 119.433 120.400 -0.160 0.000 2.348 44 D HA 0.216 4.855 4.640 -0.003 0.000 0.249 44 D C -0.659 175.548 176.300 -0.156 0.000 1.110 44 D CA 0.242 54.179 54.000 -0.104 0.000 0.967 44 D CB 1.288 42.103 40.800 0.026 0.000 1.139 44 D HN 0.301 nan 8.370 nan 0.000 0.466 45 W N 0.996 122.331 121.300 0.058 0.000 2.316 45 W HA 0.293 4.952 4.660 -0.002 0.000 0.311 45 W C 0.868 177.430 176.519 0.070 0.000 1.217 45 W CA -0.605 56.783 57.345 0.072 0.000 1.199 45 W CB 0.701 30.203 29.460 0.070 0.000 1.202 45 W HN -0.021 nan 8.180 nan 0.000 0.528 46 K N 1.863 122.437 120.400 0.292 0.000 2.164 46 K HA 0.567 4.885 4.320 -0.003 0.000 0.258 46 K C -0.376 176.325 176.600 0.168 0.000 0.951 46 K CA -0.458 55.946 56.287 0.195 0.000 0.844 46 K CB 1.066 33.653 32.500 0.145 0.000 1.099 46 K HN 0.409 nan 8.250 nan 0.000 0.435 47 S N 2.584 118.356 115.700 0.120 0.000 2.565 47 S HA 0.519 4.988 4.470 -0.003 0.000 0.290 47 S C -0.888 173.503 174.600 -0.348 0.000 1.150 47 S CA -0.913 57.246 58.200 -0.068 0.000 1.058 47 S CB 1.225 64.426 63.200 0.002 0.000 1.032 47 S HN 0.473 nan 8.310 nan 0.000 0.510 48 K N -0.179 119.872 120.400 -0.582 0.000 2.430 48 K HA 0.406 4.724 4.320 -0.003 0.000 0.268 48 K C -0.583 175.590 176.600 -0.711 0.000 1.043 48 K CA -0.970 54.957 56.287 -0.599 0.000 0.899 48 K CB 0.889 33.261 32.500 -0.213 0.000 1.472 48 K HN 0.803 nan 8.250 nan 0.000 0.451 49 c N 1.551 119.918 118.600 -0.388 0.000 3.267 49 c HA -0.155 4.413 4.570 -0.003 0.000 0.260 49 c C 0.331 174.329 174.090 -0.154 0.000 1.396 49 c CA -0.159 56.094 56.329 -0.128 0.000 2.176 49 c CB -3.175 39.351 42.510 0.027 0.000 1.417 49 c HN 0.483 nan 8.230 nan 0.000 0.517 50 F N -0.262 119.686 119.950 -0.003 0.000 2.602 50 F HA 0.289 4.814 4.527 -0.003 0.000 0.385 50 F C 1.272 177.057 175.800 -0.026 0.000 1.063 50 F CA 0.394 58.287 58.000 -0.178 0.000 1.233 50 F CB -0.179 38.747 39.000 -0.124 0.000 1.067 50 F HN 0.513 nan 8.300 nan 0.000 0.564 51 Y N 0.192 120.653 120.300 0.267 0.000 3.007 51 Y HA -0.314 4.234 4.550 -0.003 0.000 0.212 51 Y C 0.953 176.955 175.900 0.170 0.000 1.180 51 Y CA 0.666 58.883 58.100 0.195 0.000 1.076 51 Y CB -2.320 36.186 38.460 0.077 0.000 1.254 51 Y HN 0.718 nan 8.280 nan 0.000 0.534 52 T N -0.830 113.898 114.554 0.290 0.000 2.810 52 T HA 0.484 4.832 4.350 -0.003 0.000 0.277 52 T C 1.292 176.106 174.700 0.189 0.000 0.973 52 T CA 0.246 62.482 62.100 0.228 0.000 0.949 52 T CB 0.943 69.945 68.868 0.225 0.000 1.075 52 T HN 0.371 nan 8.240 nan 0.000 0.537 53 T N -0.871 113.766 114.554 0.137 0.000 3.043 53 T HA 0.315 4.664 4.350 -0.003 0.000 0.272 53 T C -0.072 174.688 174.700 0.100 0.000 0.990 53 T CA -0.513 61.629 62.100 0.071 0.000 0.897 53 T CB 0.117 69.001 68.868 0.027 0.000 1.111 53 T HN 0.408 nan 8.240 nan 0.000 0.529 54 D N 2.911 123.378 120.400 0.112 0.000 2.377 54 D HA 0.387 5.026 4.640 -0.003 0.000 0.245 54 D C 0.923 177.118 176.300 -0.174 0.000 1.196 54 D CA 0.160 54.139 54.000 -0.034 0.000 0.962 54 D CB 1.236 42.009 40.800 -0.044 0.000 1.127 54 D HN 0.288 nan 8.370 nan 0.000 0.471 55 T N -2.755 111.432 114.554 -0.613 0.000 3.296 55 T HA 0.319 4.667 4.350 -0.003 0.000 0.285 55 T C -0.101 173.510 174.700 -1.815 0.000 1.014 55 T CA -0.699 60.438 62.100 -1.605 0.000 0.920 55 T CB -0.407 67.875 68.868 -0.978 0.000 1.143 55 T HN 0.490 nan 8.240 nan 0.000 0.522 56 E N -0.467 119.039 120.200 -1.157 0.000 2.366 56 E HA 0.661 5.009 4.350 -0.003 0.000 0.278 56 E C -1.695 174.825 176.600 -0.133 0.000 0.923 56 E CA -1.203 54.869 56.400 -0.548 0.000 0.761 56 E CB 1.661 31.179 29.700 -0.302 0.000 1.231 56 E HN 0.154 nan 8.360 nan 0.000 0.443 57 c N 1.668 120.327 118.600 0.099 0.000 2.698 57 c HA 0.535 5.103 4.570 -0.003 0.000 0.309 57 c C -1.513 172.584 174.090 0.010 0.000 1.186 57 c CA -0.423 55.977 56.329 0.119 0.000 1.474 57 c CB 1.341 43.960 42.510 0.180 0.000 2.020 57 c HN 0.965 nan 8.230 nan 0.000 0.474 58 D N 3.185 123.588 120.400 0.006 0.000 2.329 58 D HA 0.482 5.120 4.640 -0.003 0.000 0.232 58 D C 0.386 176.689 176.300 0.006 0.000 1.088 58 D CA -0.219 53.782 54.000 0.003 0.000 0.835 58 D CB 0.804 41.616 40.800 0.021 0.000 1.078 58 D HN 0.581 nan 8.370 nan 0.000 0.495 59 L N 2.881 124.108 121.223 0.006 0.000 2.766 59 L HA 0.120 4.459 4.340 -0.003 0.000 0.242 59 L C 1.915 178.816 176.870 0.053 0.000 1.136 59 L CA -0.138 54.717 54.840 0.024 0.000 0.933 59 L CB 0.023 42.100 42.059 0.029 0.000 1.241 59 L HN 0.421 nan 8.230 nan 0.000 0.522 60 T N 0.053 114.653 114.554 0.078 0.000 2.594 60 T HA -0.293 4.055 4.350 -0.003 0.000 0.266 60 T C 1.342 176.092 174.700 0.083 0.000 1.070 60 T CA 2.202 64.370 62.100 0.113 0.000 1.166 60 T CB -0.319 68.625 68.868 0.127 0.000 0.862 60 T HN 0.418 nan 8.240 nan 0.000 0.436 61 D N 0.809 121.250 120.400 0.068 0.000 2.191 61 D HA -0.159 4.479 4.640 -0.003 0.000 0.195 61 D C 2.140 178.463 176.300 0.037 0.000 1.003 61 D CA 1.243 55.274 54.000 0.052 0.000 0.867 61 D CB -0.133 40.697 40.800 0.050 0.000 0.926 61 D HN 0.499 nan 8.370 nan 0.000 0.450 62 E N 0.469 120.681 120.200 0.020 0.000 2.102 62 E HA -0.045 4.303 4.350 -0.003 0.000 0.190 62 E C 2.467 179.012 176.600 -0.091 0.000 0.971 62 E CA 0.192 56.592 56.400 -0.001 0.000 0.821 62 E CB -0.348 29.353 29.700 0.002 0.000 0.777 62 E HN 0.465 nan 8.360 nan 0.000 0.460 63 I N -0.115 120.325 120.570 -0.217 0.000 2.676 63 I HA -0.109 4.060 4.170 -0.003 0.000 0.259 63 I C 2.028 178.165 176.117 0.033 0.000 1.194 63 I CA 0.654 61.731 61.300 -0.372 0.000 1.473 63 I CB -0.762 37.083 38.000 -0.258 0.000 1.096 63 I HN -0.072 nan 8.210 nan 0.000 0.443 64 V N -1.767 118.180 119.914 0.056 0.000 3.510 64 V HA 0.094 4.212 4.120 -0.003 0.000 0.270 64 V C 2.130 178.228 176.094 0.006 0.000 1.201 64 V CA 0.829 63.145 62.300 0.026 0.000 1.166 64 V CB -1.395 30.445 31.823 0.028 0.000 0.825 64 V HN 0.404 nan 8.190 nan 0.000 0.484 65 K N 0.651 121.086 120.400 0.058 0.000 2.007 65 K HA -0.004 4.314 4.320 -0.003 0.000 0.206 65 K C 0.769 177.405 176.600 0.059 0.000 1.047 65 K CA 1.432 57.751 56.287 0.053 0.000 0.937 65 K CB 0.035 32.586 32.500 0.085 0.000 0.718 65 K HN 0.448 nan 8.250 nan 0.000 0.438 66 D N 0.530 121.021 120.400 0.152 0.000 2.400 66 D HA 0.029 4.667 4.640 -0.003 0.000 0.272 66 D C 0.680 177.074 176.300 0.156 0.000 1.220 66 D CA -0.179 53.874 54.000 0.088 0.000 0.897 66 D CB 1.237 42.059 40.800 0.036 0.000 1.134 66 D HN -0.068 nan 8.370 nan 0.000 0.507 67 V N 1.040 121.009 119.914 0.092 0.000 3.140 67 V HA -0.093 4.025 4.120 -0.003 0.000 0.269 67 V C 1.260 177.449 176.094 0.159 0.000 1.149 67 V CA 1.154 63.566 62.300 0.186 0.000 1.162 67 V CB -0.662 31.212 31.823 0.085 0.000 0.756 67 V HN 0.257 nan 8.190 nan 0.000 0.523 68 K N -0.352 120.056 120.400 0.013 0.000 2.372 68 K HA 0.257 4.575 4.320 -0.003 0.000 0.200 68 K C 0.610 177.150 176.600 -0.100 0.000 1.022 68 K CA -0.231 56.014 56.287 -0.069 0.000 1.125 68 K CB 0.297 32.676 32.500 -0.202 0.000 0.855 68 K HN 0.512 nan 8.250 nan 0.000 0.524 69 Q N 0.442 120.167 119.800 -0.125 0.000 2.171 69 Q HA 0.263 4.601 4.340 -0.003 0.000 0.217 69 Q C -0.181 175.617 176.000 -0.336 0.000 0.995 69 Q CA 0.136 55.758 55.803 -0.302 0.000 0.979 69 Q CB 1.402 29.816 28.738 -0.540 0.000 1.152 69 Q HN -0.113 nan 8.270 nan 0.000 0.525 70 T N 1.150 115.458 114.554 -0.409 0.000 2.812 70 T HA 0.539 4.887 4.350 -0.003 0.000 0.282 70 T C -1.030 173.450 174.700 -0.367 0.000 0.990 70 T CA -0.360 61.579 62.100 -0.268 0.000 0.960 70 T CB 0.256 69.022 68.868 -0.170 0.000 0.948 70 T HN 0.217 nan 8.240 nan 0.000 0.438 71 Y N 2.167 122.430 120.300 -0.061 0.000 2.496 71 Y HA 0.739 5.287 4.550 -0.003 0.000 0.331 71 Y C -0.081 175.882 175.900 0.106 0.000 1.140 71 Y CA -1.372 56.746 58.100 0.030 0.000 1.166 71 Y CB 1.241 39.773 38.460 0.120 0.000 1.249 71 Y HN 0.273 nan 8.280 nan 0.000 0.479 72 L N 1.703 123.134 121.223 0.347 0.000 2.409 72 L HA 0.922 5.260 4.340 -0.003 0.000 0.262 72 L C -1.342 175.830 176.870 0.504 0.000 0.992 72 L CA -0.627 54.443 54.840 0.384 0.000 0.817 72 L CB 1.613 43.820 42.059 0.247 0.000 1.350 72 L HN 0.791 nan 8.230 nan 0.000 0.411 73 A N 4.318 127.428 122.820 0.484 0.000 2.532 73 A HA 0.986 5.304 4.320 -0.003 0.000 0.290 73 A C -1.285 176.383 177.584 0.141 0.000 1.143 73 A CA -0.695 51.548 52.037 0.345 0.000 0.728 73 A CB 1.991 21.082 19.000 0.152 0.000 1.317 73 A HN 0.790 nan 8.150 nan 0.000 0.414 74 R N -0.556 119.920 120.500 -0.039 0.000 2.739 74 R HA 0.773 5.111 4.340 -0.003 0.000 0.271 74 R C -1.841 174.197 176.300 -0.436 0.000 1.010 74 R CA -0.829 55.113 56.100 -0.263 0.000 0.897 74 R CB 1.765 31.832 30.300 -0.388 0.000 1.236 74 R HN 0.383 nan 8.270 nan 0.000 0.466 75 V N 1.994 121.563 119.914 -0.574 0.000 2.540 75 V HA 0.540 4.658 4.120 -0.003 0.000 0.302 75 V C -1.020 174.755 176.094 -0.531 0.000 1.035 75 V CA -0.632 61.292 62.300 -0.626 0.000 0.873 75 V CB 1.457 32.614 31.823 -1.110 0.000 0.992 75 V HN 0.552 nan 8.190 nan 0.000 0.428 76 F N 1.326 121.125 119.950 -0.252 0.000 2.492 76 F HA 0.659 5.184 4.527 -0.003 0.000 0.327 76 F C 0.646 176.269 175.800 -0.295 0.000 1.079 76 F CA -0.405 57.427 58.000 -0.279 0.000 0.967 76 F CB 2.188 40.938 39.000 -0.416 0.000 1.169 76 F HN 0.365 nan 8.300 nan 0.000 0.472 77 S N 1.443 117.060 115.700 -0.138 0.000 2.473 77 S HA 0.675 5.143 4.470 -0.003 0.000 0.307 77 S C -1.558 172.859 174.600 -0.306 0.000 1.094 77 S CA -0.720 57.454 58.200 -0.044 0.000 1.070 77 S CB 0.877 64.159 63.200 0.136 0.000 1.019 77 S HN 0.415 nan 8.310 nan 0.000 0.480 78 Y N 1.600 121.980 120.300 0.133 0.000 2.512 78 Y HA 0.513 5.061 4.550 -0.003 0.000 0.348 78 Y C -2.428 173.502 175.900 0.050 0.000 0.990 78 Y CA -2.580 55.586 58.100 0.110 0.000 1.033 78 Y CB 1.161 39.706 38.460 0.142 0.000 1.259 78 Y HN 0.399 nan 8.280 nan 0.000 0.461 79 P HA 0.147 nan 4.420 nan 0.000 0.271 79 P C -0.826 176.533 177.300 0.098 0.000 1.244 79 P CA -0.179 62.980 63.100 0.098 0.000 0.793 79 P CB 0.787 32.530 31.700 0.071 0.000 0.984 80 A N 0.093 122.940 122.820 0.046 0.000 2.309 80 A HA 0.637 4.955 4.320 -0.003 0.000 0.298 80 A C 1.065 178.646 177.584 -0.006 0.000 1.165 80 A CA 0.398 52.446 52.037 0.018 0.000 0.821 80 A CB -0.122 18.881 19.000 0.005 0.000 1.102 80 A HN 0.816 nan 8.150 nan 0.000 0.500 81 G N 1.545 110.321 108.800 -0.040 0.000 3.597 81 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.202 81 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.202 81 G C 0.540 175.404 174.900 -0.059 0.000 1.702 81 G CA 0.211 45.281 45.100 -0.050 0.000 1.354 81 G HN 1.031 nan 8.290 nan 0.000 0.609 82 N N 1.798 120.485 118.700 -0.022 0.000 3.188 82 N HA 0.318 5.057 4.740 -0.003 0.000 0.279 82 N C 0.656 176.168 175.510 0.004 0.000 1.213 82 N CA 0.577 53.619 53.050 -0.014 0.000 1.138 82 N CB 0.788 39.285 38.487 0.017 0.000 1.417 82 N HN 0.504 nan 8.380 nan 0.000 0.526 83 V N 2.434 122.295 119.914 -0.087 0.000 3.292 83 V HA 0.158 4.276 4.120 -0.003 0.000 0.372 83 V C 0.649 176.623 176.094 -0.200 0.000 1.249 83 V CA 0.390 62.590 62.300 -0.167 0.000 1.378 83 V CB -0.314 31.279 31.823 -0.384 0.000 1.245 83 V HN 0.382 nan 8.190 nan 0.000 0.467 84 E N -0.245 119.937 120.200 -0.030 0.000 2.399 84 E HA 0.160 4.508 4.350 -0.003 0.000 0.205 84 E C 1.052 177.719 176.600 0.112 0.000 0.906 84 E CA 0.285 56.690 56.400 0.008 0.000 0.998 84 E CB 0.311 30.005 29.700 -0.011 0.000 1.002 84 E HN 0.522 nan 8.360 nan 0.000 0.501 85 S N 1.206 116.995 115.700 0.148 0.000 4.002 85 S HA -0.158 4.310 4.470 -0.003 0.000 0.478 85 S C 0.054 174.750 174.600 0.160 0.000 1.092 85 S CA 0.873 59.174 58.200 0.167 0.000 0.838 85 S CB -0.013 63.329 63.200 0.235 0.000 0.749 85 S HN 0.221 nan 8.310 nan 0.000 0.453 86 T N 3.296 117.914 114.554 0.107 0.000 2.896 86 T HA 0.722 5.071 4.350 -0.003 0.000 0.297 86 T C 0.047 174.792 174.700 0.076 0.000 1.108 86 T CA 0.106 62.261 62.100 0.092 0.000 1.004 86 T CB 1.528 70.438 68.868 0.070 0.000 1.159 86 T HN 0.973 nan 8.240 nan 0.000 0.499 87 G N 0.579 109.424 108.800 0.074 0.000 2.568 87 G HA2 0.496 4.455 3.960 -0.003 0.000 0.313 87 G HA3 0.496 4.455 3.960 -0.003 0.000 0.313 87 G C 1.066 175.995 174.900 0.050 0.000 1.227 87 G CA -0.156 44.980 45.100 0.058 0.000 0.979 87 G HN 0.775 nan 8.290 nan 0.000 0.486 88 S N 0.126 115.850 115.700 0.039 0.000 2.575 88 S HA -0.354 4.115 4.470 -0.003 0.000 0.304 88 S C 1.987 176.608 174.600 0.036 0.000 1.237 88 S CA 2.223 60.443 58.200 0.033 0.000 1.122 88 S CB -0.363 62.854 63.200 0.027 0.000 1.073 88 S HN 1.277 nan 8.310 nan 0.000 0.450 89 A N 0.413 123.259 122.820 0.043 0.000 2.833 89 A HA 0.576 4.894 4.320 -0.003 0.000 0.293 89 A C 1.275 178.888 177.584 0.049 0.000 1.338 89 A CA 0.338 52.401 52.037 0.044 0.000 0.959 89 A CB -1.000 18.030 19.000 0.050 0.000 1.094 89 A HN 1.077 nan 8.150 nan 0.000 0.569 90 G N 0.139 108.967 108.800 0.047 0.000 2.450 90 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.302 90 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.302 90 G C -0.063 174.869 174.900 0.054 0.000 0.957 90 G CA 1.127 46.255 45.100 0.047 0.000 1.005 90 G HN 0.710 nan 8.290 nan 0.000 0.514 91 E N -0.631 119.613 120.200 0.074 0.000 2.410 91 E HA 0.516 4.864 4.350 -0.003 0.000 0.269 91 E C -2.857 173.822 176.600 0.132 0.000 0.937 91 E CA -2.352 54.099 56.400 0.085 0.000 0.793 91 E CB 2.210 31.964 29.700 0.091 0.000 1.314 91 E HN 0.105 nan 8.360 nan 0.000 0.447 92 P HA 0.161 nan 4.420 nan 0.000 0.288 92 P C -0.847 176.652 177.300 0.332 0.000 1.267 92 P CA -0.758 62.470 63.100 0.213 0.000 0.815 92 P CB 0.504 32.302 31.700 0.165 0.000 0.989 93 L N 5.066 126.399 121.223 0.183 0.000 2.578 93 L HA 0.146 4.484 4.340 -0.003 0.000 0.279 93 L C -0.510 176.422 176.870 0.104 0.000 1.227 93 L CA 0.709 55.618 54.840 0.115 0.000 0.900 93 L CB -1.193 40.885 42.059 0.032 0.000 1.144 93 L HN 0.414 nan 8.230 nan 0.000 0.496 94 Y N 2.318 122.480 120.300 -0.230 0.000 2.705 94 Y HA 0.866 5.414 4.550 -0.003 0.000 0.332 94 Y C -1.073 174.608 175.900 -0.364 0.000 1.221 94 Y CA -1.467 56.335 58.100 -0.496 0.000 1.059 94 Y CB 1.066 38.859 38.460 -1.111 0.000 1.298 94 Y HN 0.566 nan 8.280 nan 0.000 0.459 95 E N 0.708 120.626 120.200 -0.470 0.000 2.390 95 E HA 0.457 4.805 4.350 -0.003 0.000 0.277 95 E C -1.828 174.623 176.600 -0.249 0.000 0.939 95 E CA -0.738 55.416 56.400 -0.410 0.000 0.769 95 E CB 1.615 31.146 29.700 -0.282 0.000 1.251 95 E HN 0.725 nan 8.360 nan 0.000 0.450 96 N N 0.468 119.081 118.700 -0.146 0.000 2.483 96 N HA 0.504 5.243 4.740 -0.003 0.000 0.285 96 N C -0.654 174.853 175.510 -0.004 0.000 1.210 96 N CA -0.526 52.510 53.050 -0.023 0.000 0.931 96 N CB 1.417 39.953 38.487 0.080 0.000 1.220 96 N HN 0.553 nan 8.380 nan 0.000 0.542 97 S N -0.565 115.185 115.700 0.082 0.000 2.745 97 S HA 0.662 5.130 4.470 -0.003 0.000 0.292 97 S C -2.619 172.150 174.600 0.283 0.000 1.133 97 S CA -1.125 57.169 58.200 0.157 0.000 0.998 97 S CB 0.978 64.273 63.200 0.157 0.000 1.087 97 S HN 0.257 nan 8.310 nan 0.000 0.551 98 P HA 0.282 nan 4.420 nan 0.000 0.271 98 P C -0.543 176.964 177.300 0.347 0.000 1.244 98 P CA -0.426 62.862 63.100 0.313 0.000 0.793 98 P CB 0.250 32.128 31.700 0.296 0.000 0.984 99 E N -0.380 119.911 120.200 0.152 0.000 2.319 99 E HA 0.460 4.808 4.350 -0.003 0.000 0.268 99 E C -1.077 175.444 176.600 -0.133 0.000 1.050 99 E CA -0.263 56.166 56.400 0.049 0.000 0.878 99 E CB 0.516 30.225 29.700 0.015 0.000 1.066 99 E HN 0.288 nan 8.360 nan 0.000 0.406 100 F N 0.650 120.307 119.950 -0.489 0.000 2.561 100 F HA 0.317 4.842 4.527 -0.003 0.000 0.313 100 F C -1.126 174.501 175.800 -0.288 0.000 1.126 100 F CA -0.478 57.113 58.000 -0.681 0.000 0.918 100 F CB 2.012 39.926 39.000 -1.809 0.000 1.199 100 F HN 0.182 nan 8.300 nan 0.000 0.444 101 T N 8.171 122.263 114.554 -0.769 0.000 2.977 101 T HA 0.251 4.599 4.350 -0.003 0.000 0.346 101 T C -2.150 172.114 174.700 -0.728 0.000 1.140 101 T CA -1.196 60.632 62.100 -0.454 0.000 1.040 101 T CB 1.409 70.133 68.868 -0.240 0.000 1.046 101 T HN 0.320 nan 8.240 nan 0.000 0.494 102 P HA -0.230 nan 4.420 nan 0.000 0.214 102 P C 1.188 178.437 177.300 -0.085 0.000 1.172 102 P CA 1.109 63.986 63.100 -0.371 0.000 0.925 102 P CB -0.021 31.901 31.700 0.371 0.000 0.793 103 Y N -0.470 119.898 120.300 0.112 0.000 2.348 103 Y HA -0.189 4.360 4.550 -0.002 0.000 0.285 103 Y C 1.751 177.742 175.900 0.151 0.000 1.173 103 Y CA 1.471 59.717 58.100 0.242 0.000 1.263 103 Y CB -0.585 37.963 38.460 0.146 0.000 0.974 103 Y HN -0.094 nan 8.280 nan 0.000 0.547 104 L N -1.898 119.322 121.223 -0.005 0.000 2.749 104 L HA 0.169 4.508 4.340 -0.003 0.000 0.242 104 L C 1.120 177.892 176.870 -0.163 0.000 1.103 104 L CA 0.269 55.059 54.840 -0.084 0.000 0.906 104 L CB 0.200 42.234 42.059 -0.040 0.000 1.228 104 L HN -0.047 nan 8.230 nan 0.000 0.517 105 E N -0.823 119.217 120.200 -0.266 0.000 2.601 105 E HA 0.105 4.453 4.350 -0.003 0.000 0.219 105 E C 0.478 177.075 176.600 -0.006 0.000 0.964 105 E CA -0.109 56.193 56.400 -0.163 0.000 1.050 105 E CB 1.085 30.666 29.700 -0.198 0.000 1.068 105 E HN 0.043 nan 8.360 nan 0.000 0.496 106 T N 0.654 115.144 114.554 -0.107 0.000 2.788 106 T HA 0.141 4.489 4.350 -0.003 0.000 0.287 106 T C 0.083 174.733 174.700 -0.084 0.000 1.007 106 T CA -0.300 61.798 62.100 -0.002 0.000 1.005 106 T CB 0.478 69.134 68.868 -0.355 0.000 1.012 106 T HN -0.036 nan 8.240 nan 0.000 0.530 107 N N 1.608 120.271 118.700 -0.063 0.000 2.466 107 N HA 0.509 5.247 4.740 -0.003 0.000 0.294 107 N C -0.667 174.783 175.510 -0.100 0.000 1.129 107 N CA -0.428 52.579 53.050 -0.072 0.000 0.931 107 N CB 1.451 39.923 38.487 -0.025 0.000 1.193 107 N HN 0.447 nan 8.380 nan 0.000 0.500 108 L N -0.355 120.807 121.223 -0.102 0.000 2.299 108 L HA 0.717 5.056 4.340 -0.003 0.000 0.268 108 L C 1.047 177.898 176.870 -0.031 0.000 1.012 108 L CA -0.883 53.909 54.840 -0.080 0.000 0.816 108 L CB 1.473 43.441 42.059 -0.150 0.000 1.355 108 L HN 0.475 nan 8.230 nan 0.000 0.457 130 E N 0.158 120.428 120.200 0.117 0.000 2.383 130 E HA 0.455 4.803 4.350 -0.003 0.000 0.275 130 E C -0.828 175.828 176.600 0.094 0.000 0.918 130 E CA -0.821 55.635 56.400 0.093 0.000 0.764 130 E CB 2.632 32.402 29.700 0.117 0.000 1.252 130 E HN 0.310 nan 8.360 nan 0.000 0.449 131 R N 0.071 120.601 120.500 0.049 0.000 2.500 131 R HA 0.592 4.930 4.340 -0.003 0.000 0.277 131 R C -0.311 176.017 176.300 0.047 0.000 1.026 131 R CA -0.651 55.468 56.100 0.031 0.000 1.058 131 R CB 1.043 31.294 30.300 -0.083 0.000 1.078 131 R HN 0.452 nan 8.270 nan 0.000 0.509 132 T N -1.293 113.321 114.554 0.100 0.000 2.910 132 T HA 0.296 4.644 4.350 -0.003 0.000 0.287 132 T C 0.723 175.533 174.700 0.182 0.000 1.050 132 T CA -1.129 61.092 62.100 0.200 0.000 1.011 132 T CB 1.015 70.078 68.868 0.324 0.000 1.195 132 T HN 0.310 nan 8.240 nan 0.000 0.540 133 L N 0.966 122.350 121.223 0.267 0.000 2.627 133 L HA 0.245 4.583 4.340 -0.003 0.000 0.233 133 L C 0.351 177.416 176.870 0.325 0.000 1.144 133 L CA 0.328 55.370 54.840 0.336 0.000 0.892 133 L CB -0.911 41.319 42.059 0.284 0.000 1.039 133 L HN 0.517 nan 8.230 nan 0.000 0.442 134 V N 1.320 121.337 119.914 0.172 0.000 2.583 134 V HA 0.246 4.365 4.120 -0.003 0.000 0.287 134 V C 0.648 176.774 176.094 0.052 0.000 1.051 134 V CA -0.431 61.844 62.300 -0.042 0.000 1.010 134 V CB 1.511 33.122 31.823 -0.354 0.000 0.988 134 V HN 0.296 nan 8.190 nan 0.000 0.478 135 R N 3.740 124.213 120.500 -0.045 0.000 2.750 135 R HA 0.655 4.993 4.340 -0.003 0.000 0.281 135 R C -0.697 175.539 176.300 -0.107 0.000 0.972 135 R CA -0.914 55.109 56.100 -0.128 0.000 0.912 135 R CB 2.924 33.071 30.300 -0.255 0.000 1.187 135 R HN 0.677 nan 8.270 nan 0.000 0.464 136 R N 1.160 121.598 120.500 -0.103 0.000 2.686 136 R HA 0.129 4.468 4.340 -0.003 0.000 0.283 136 R C -0.599 175.652 176.300 -0.081 0.000 0.978 136 R CA -0.628 55.426 56.100 -0.077 0.000 0.897 136 R CB 1.156 31.422 30.300 -0.058 0.000 1.192 136 R HN 0.741 nan 8.270 nan 0.000 0.457 137 N N 2.990 121.650 118.700 -0.067 0.000 2.770 137 N HA -0.303 4.436 4.740 -0.003 0.000 0.283 137 N C -0.767 174.697 175.510 -0.077 0.000 1.009 137 N CA 1.524 54.538 53.050 -0.060 0.000 0.828 137 N CB -0.602 37.859 38.487 -0.043 0.000 0.939 137 N HN 0.965 nan 8.380 nan 0.000 0.580 138 N N -2.629 116.008 118.700 -0.106 0.000 2.885 138 N HA -0.255 4.483 4.740 -0.003 0.000 0.215 138 N C 0.270 175.650 175.510 -0.217 0.000 0.893 138 N CA 1.999 54.965 53.050 -0.140 0.000 1.147 138 N CB -1.196 37.236 38.487 -0.091 0.000 0.967 138 N HN 0.603 nan 8.380 nan 0.000 0.601 139 T N -1.029 113.421 114.554 -0.173 0.000 2.814 139 T HA 0.619 4.967 4.350 -0.003 0.000 0.284 139 T C -0.519 174.018 174.700 -0.272 0.000 0.998 139 T CA -0.351 61.642 62.100 -0.178 0.000 0.935 139 T CB 0.187 69.027 68.868 -0.047 0.000 1.167 139 T HN 0.083 nan 8.240 nan 0.000 0.545 140 F N 0.663 120.615 119.950 0.002 0.000 2.458 140 F HA 0.590 5.116 4.527 -0.003 0.000 0.330 140 F C 0.355 176.152 175.800 -0.004 0.000 1.082 140 F CA -0.856 57.145 58.000 0.001 0.000 0.995 140 F CB 1.199 40.212 39.000 0.021 0.000 1.170 140 F HN 0.304 nan 8.300 nan 0.000 0.478 141 L N 1.016 122.350 121.223 0.184 0.000 2.376 141 L HA 0.633 4.971 4.340 -0.003 0.000 0.267 141 L C -0.031 176.905 176.870 0.110 0.000 1.035 141 L CA -0.818 54.073 54.840 0.086 0.000 0.800 141 L CB 1.801 43.856 42.059 -0.006 0.000 1.290 141 L HN 0.701 nan 8.230 nan 0.000 0.462 142 S N -0.533 115.220 115.700 0.089 0.000 2.607 142 S HA 0.330 4.798 4.470 -0.003 0.000 0.303 142 S C 0.632 175.318 174.600 0.144 0.000 1.086 142 S CA -0.756 57.515 58.200 0.118 0.000 0.995 142 S CB 1.859 65.125 63.200 0.109 0.000 1.084 142 S HN 0.494 nan 8.310 nan 0.000 0.507 143 L N 0.760 122.110 121.223 0.211 0.000 2.082 143 L HA -0.206 4.133 4.340 -0.003 0.000 0.223 143 L C 2.721 179.787 176.870 0.326 0.000 1.086 143 L CA 2.188 57.227 54.840 0.332 0.000 0.793 143 L CB -0.724 41.514 42.059 0.298 0.000 0.896 143 L HN 0.900 nan 8.230 nan 0.000 0.441 144 R N -0.404 120.231 120.500 0.225 0.000 2.093 144 R HA -0.073 4.265 4.340 -0.003 0.000 0.224 144 R C 1.804 178.181 176.300 0.129 0.000 1.101 144 R CA 1.392 57.606 56.100 0.189 0.000 0.979 144 R CB -0.587 29.808 30.300 0.158 0.000 0.877 144 R HN 0.429 nan 8.270 nan 0.000 0.441 145 D N -0.527 119.926 120.400 0.088 0.000 2.310 145 D HA -0.087 4.551 4.640 -0.003 0.000 0.212 145 D C 1.424 177.718 176.300 -0.011 0.000 0.965 145 D CA 0.941 54.964 54.000 0.038 0.000 0.879 145 D CB 0.308 41.122 40.800 0.024 0.000 0.921 145 D HN 0.137 nan 8.370 nan 0.000 0.510 146 V N -0.519 119.369 119.914 -0.043 0.000 2.672 146 V HA -0.014 4.104 4.120 -0.003 0.000 0.242 146 V C 1.233 177.185 176.094 -0.236 0.000 1.059 146 V CA 0.751 62.910 62.300 -0.234 0.000 1.081 146 V CB -0.177 31.396 31.823 -0.417 0.000 0.752 146 V HN 0.007 nan 8.190 nan 0.000 0.472 147 F N 0.724 120.790 119.950 0.194 0.000 2.639 147 F HA 0.572 5.098 4.527 -0.002 0.000 0.302 147 F C 1.842 177.718 175.800 0.127 0.000 1.097 147 F CA 0.063 58.169 58.000 0.177 0.000 1.294 147 F CB -0.597 38.405 39.000 0.004 0.000 1.027 147 F HN 0.186 nan 8.300 nan 0.000 0.550 148 G N 1.338 110.271 108.800 0.221 0.000 2.667 148 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.379 148 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.379 148 G C 1.400 176.378 174.900 0.131 0.000 1.236 148 G CA 0.770 45.958 45.100 0.146 0.000 0.946 148 G HN 0.233 nan 8.290 nan 0.000 0.573 149 K N 1.516 121.978 120.400 0.103 0.000 2.546 149 K HA 0.120 4.439 4.320 -0.003 0.000 0.198 149 K C 1.023 177.659 176.600 0.060 0.000 1.028 149 K CA 0.872 57.201 56.287 0.070 0.000 1.150 149 K CB 0.039 32.570 32.500 0.052 0.000 0.876 149 K HN 0.543 nan 8.250 nan 0.000 0.508 150 D N 0.154 120.612 120.400 0.096 0.000 2.349 150 D HA 0.008 4.646 4.640 -0.003 0.000 0.214 150 D C -0.425 175.843 176.300 -0.054 0.000 1.063 150 D CA 0.020 54.051 54.000 0.052 0.000 0.847 150 D CB 0.294 41.171 40.800 0.129 0.000 0.933 150 D HN -0.053 nan 8.370 nan 0.000 0.513 151 L N 1.847 123.041 121.223 -0.050 0.000 2.305 151 L HA 0.498 4.836 4.340 -0.003 0.000 0.284 151 L C -0.775 175.955 176.870 -0.234 0.000 1.013 151 L CA -0.768 53.950 54.840 -0.204 0.000 0.819 151 L CB 0.725 42.703 42.059 -0.135 0.000 1.227 151 L HN -0.006 nan 8.230 nan 0.000 0.417 152 I N 0.726 121.098 120.570 -0.330 0.000 3.206 152 I HA 0.637 4.806 4.170 -0.003 0.000 0.313 152 I C -1.413 174.451 176.117 -0.423 0.000 1.103 152 I CA -0.820 60.341 61.300 -0.231 0.000 0.985 152 I CB 2.256 40.195 38.000 -0.102 0.000 1.240 152 I HN 0.480 nan 8.210 nan 0.000 0.464 153 Y N -0.072 120.217 120.300 -0.019 0.000 2.773 153 Y HA 0.722 5.270 4.550 -0.003 0.000 0.323 153 Y C 0.115 176.004 175.900 -0.019 0.000 1.183 153 Y CA -0.483 57.604 58.100 -0.021 0.000 1.144 153 Y CB 2.189 40.643 38.460 -0.010 0.000 1.340 153 Y HN 0.623 nan 8.280 nan 0.000 0.531 154 T N 0.724 115.390 114.554 0.187 0.000 2.831 154 T HA 0.670 5.018 4.350 -0.003 0.000 0.287 154 T C -1.735 173.007 174.700 0.070 0.000 1.070 154 T CA -0.579 61.572 62.100 0.085 0.000 1.010 154 T CB 2.136 71.035 68.868 0.052 0.000 1.264 154 T HN 0.369 nan 8.240 nan 0.000 0.532 189 V N 1.235 121.155 119.914 0.009 0.000 2.715 189 V HA 0.720 4.838 4.120 -0.003 0.000 0.299 189 V C -0.095 176.038 176.094 0.065 0.000 1.054 189 V CA 0.081 62.401 62.300 0.034 0.000 1.077 189 V CB 0.908 32.719 31.823 -0.019 0.000 0.972 189 V HN 0.959 nan 8.190 nan 0.000 0.484 190 Q N 2.487 122.358 119.800 0.118 0.000 2.456 190 Q HA 0.770 5.108 4.340 -0.003 0.000 0.284 190 Q C -1.109 174.995 176.000 0.173 0.000 1.061 190 Q CA -0.650 55.211 55.803 0.097 0.000 0.799 190 Q CB 2.373 31.133 28.738 0.037 0.000 1.445 190 Q HN 1.243 nan 8.270 nan 0.000 0.411 191 A N 1.844 124.703 122.820 0.066 0.000 2.318 191 A HA 0.760 5.078 4.320 -0.003 0.000 0.324 191 A C -1.241 176.217 177.584 -0.211 0.000 1.170 191 A CA -0.430 51.515 52.037 -0.152 0.000 0.810 191 A CB 1.208 20.129 19.000 -0.133 0.000 1.198 191 A HN 0.412 nan 8.150 nan 0.000 0.484 192 V N 2.896 122.635 119.914 -0.292 0.000 2.789 192 V HA 0.495 4.614 4.120 -0.003 0.000 0.311 192 V C -0.583 175.343 176.094 -0.281 0.000 1.073 192 V CA -0.303 61.861 62.300 -0.227 0.000 0.921 192 V CB 1.993 33.731 31.823 -0.141 0.000 1.009 192 V HN 0.774 nan 8.190 nan 0.000 0.426 193 I N 5.603 126.011 120.570 -0.270 0.000 2.466 193 I HA 0.308 4.476 4.170 -0.003 0.000 0.279 193 I C -1.626 174.384 176.117 -0.178 0.000 1.033 193 I CA -1.596 59.536 61.300 -0.281 0.000 1.123 193 I CB 2.846 40.575 38.000 -0.452 0.000 1.237 193 I HN 0.499 nan 8.210 nan 0.000 0.460 194 P HA -0.055 nan 4.420 nan 0.000 0.222 194 P C 0.683 177.948 177.300 -0.059 0.000 1.153 194 P CA 0.716 63.768 63.100 -0.080 0.000 0.798 194 P CB 0.190 31.853 31.700 -0.061 0.000 0.796 195 S N -0.187 115.482 115.700 -0.051 0.000 3.122 195 S HA 0.288 4.756 4.470 -0.003 0.000 0.249 195 S C 0.524 175.108 174.600 -0.027 0.000 1.334 195 S CA -0.447 57.742 58.200 -0.018 0.000 1.251 195 S CB -0.488 62.724 63.200 0.019 0.000 1.034 195 S HN 0.073 nan 8.310 nan 0.000 0.478 196 R N -0.257 120.211 120.500 -0.054 0.000 2.905 196 R HA 0.544 4.882 4.340 -0.003 0.000 0.260 196 R C 0.815 177.085 176.300 -0.049 0.000 1.086 196 R CA -0.214 55.848 56.100 -0.063 0.000 0.978 196 R CB 1.337 31.569 30.300 -0.114 0.000 1.215 196 R HN 0.383 nan 8.270 nan 0.000 0.480 197 T N -2.986 111.540 114.554 -0.046 0.000 3.085 197 T HA 0.158 4.507 4.350 -0.003 0.000 0.241 197 T C 0.928 175.604 174.700 -0.039 0.000 0.988 197 T CA 0.275 62.354 62.100 -0.035 0.000 1.117 197 T CB -0.071 68.781 68.868 -0.027 0.000 0.978 197 T HN 0.335 nan 8.240 nan 0.000 0.454 198 V N -0.505 119.381 119.914 -0.047 0.000 3.166 198 V HA 0.554 4.672 4.120 -0.003 0.000 0.317 198 V C -0.783 175.271 176.094 -0.067 0.000 1.136 198 V CA -1.406 60.868 62.300 -0.043 0.000 1.035 198 V CB 0.792 32.599 31.823 -0.026 0.000 1.110 198 V HN 0.390 nan 8.190 nan 0.000 0.450 199 N N 1.127 119.792 118.700 -0.059 0.000 2.722 199 N HA -0.214 4.524 4.740 -0.003 0.000 0.274 199 N C 0.945 176.380 175.510 -0.126 0.000 0.987 199 N CA 1.250 54.252 53.050 -0.079 0.000 0.817 199 N CB -0.871 37.572 38.487 -0.074 0.000 0.921 199 N HN 0.840 nan 8.380 nan 0.000 0.565 200 R N -0.028 120.405 120.500 -0.112 0.000 2.173 200 R HA 0.110 4.448 4.340 -0.003 0.000 0.208 200 R C 0.366 176.576 176.300 -0.150 0.000 1.035 200 R CA 0.636 56.652 56.100 -0.141 0.000 1.004 200 R CB 0.351 30.588 30.300 -0.104 0.000 0.917 200 R HN 0.283 nan 8.270 nan 0.000 0.462 201 K N 0.532 120.864 120.400 -0.114 0.000 2.281 201 K HA 0.269 4.587 4.320 -0.003 0.000 0.242 201 K C -0.002 176.544 176.600 -0.089 0.000 0.971 201 K CA -0.491 55.736 56.287 -0.101 0.000 0.834 201 K CB 2.165 34.627 32.500 -0.064 0.000 1.181 201 K HN -0.055 nan 8.250 nan 0.000 0.435 202 S N -0.344 115.313 115.700 -0.072 0.000 2.626 202 S HA 0.320 4.788 4.470 -0.003 0.000 0.243 202 S C 0.518 175.105 174.600 -0.022 0.000 1.116 202 S CA -0.318 57.853 58.200 -0.048 0.000 1.089 202 S CB 0.854 64.035 63.200 -0.032 0.000 1.180 202 S HN 0.577 nan 8.310 nan 0.000 0.523 203 T N -0.439 114.112 114.554 -0.005 0.000 2.797 203 T HA 0.524 4.873 4.350 -0.003 0.000 0.267 203 T C -1.566 173.142 174.700 0.012 0.000 0.986 203 T CA -0.738 61.362 62.100 0.000 0.000 0.999 203 T CB 0.761 69.629 68.868 -0.001 0.000 1.508 203 T HN 0.642 nan 8.240 nan 0.000 0.595 204 D N 0.586 120.992 120.400 0.010 0.000 2.450 204 D HA 0.547 5.186 4.640 -0.003 0.000 0.238 204 D C -0.502 175.803 176.300 0.008 0.000 1.020 204 D CA -0.400 53.608 54.000 0.013 0.000 1.010 204 D CB 1.931 42.736 40.800 0.009 0.000 1.342 204 D HN 0.639 nan 8.370 nan 0.000 0.530 205 S N 0.000 115.702 115.700 0.004 0.000 2.498 205 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 205 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 205 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517