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 3gb3_1_B DATA FIRST_RESID 2 DATA SEQUENCE EGGPALFQSD MTFKIFIDGE VNGQKFTIVA DGSSKFPHGD FNVHAVCETG DATA SEQUENCE KLPMSWKPIC HLIXXXEPFF ARYPDGISHF AQECFPEGLS IDRTVRFEND DATA SEQUENCE GTMTSHHTYE LDDTCVVSRI TVNCDGFQPD GPIMRDQLVD ILPNETHMFP DATA SEQUENCE HGPNAVRQLA FIGFTTADGG LMMGHFDSKM TFNGSRAIEI PGPHFVTIIT DATA SEQUENCE KQMRDTSDKR DHVCQREVAY AHSVPRITSA IG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.626 176.600 0.044 0.000 1.382 2 E CA 0.000 56.415 56.400 0.024 0.000 0.976 2 E CB 0.000 29.710 29.700 0.016 0.000 0.812 3 G N -0.019 108.808 108.800 0.045 0.000 2.723 3 G HA2 0.529 4.488 3.960 -0.002 0.000 0.295 3 G HA3 0.529 4.488 3.960 -0.002 0.000 0.295 3 G C 0.396 175.334 174.900 0.064 0.000 1.464 3 G CA 0.745 45.875 45.100 0.050 0.000 1.012 3 G HN 0.732 nan 8.290 nan 0.000 0.522 4 G N 4.112 112.972 108.800 0.100 0.000 2.611 4 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.301 4 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.301 4 G C -0.794 174.230 174.900 0.207 0.000 1.233 4 G CA 0.539 45.708 45.100 0.116 0.000 0.993 4 G HN 0.664 nan 8.290 nan 0.000 0.553 5 P HA 0.009 nan 4.420 nan 0.000 0.218 5 P C 2.207 179.641 177.300 0.223 0.000 1.146 5 P CA 2.976 66.192 63.100 0.193 0.000 0.813 5 P CB -0.390 31.379 31.700 0.115 0.000 0.778 6 A N -0.165 122.733 122.820 0.130 0.000 1.915 6 A HA -0.227 4.093 4.320 -0.002 0.000 0.220 6 A C 2.020 179.639 177.584 0.058 0.000 1.198 6 A CA 1.827 53.908 52.037 0.073 0.000 0.647 6 A CB -1.814 17.210 19.000 0.041 0.000 0.825 6 A HN 0.199 nan 8.150 nan 0.000 0.456 7 L N -2.424 118.840 121.223 0.068 0.000 2.551 7 L HA 0.006 4.345 4.340 -0.002 0.000 0.228 7 L C 1.009 177.705 176.870 -0.291 0.000 1.153 7 L CA 0.460 55.233 54.840 -0.112 0.000 0.851 7 L CB -0.211 41.733 42.059 -0.190 0.000 0.959 7 L HN 0.400 nan 8.230 nan 0.000 0.451 8 F N -1.543 118.423 119.950 0.026 0.000 2.683 8 F HA 0.147 4.673 4.527 -0.001 0.000 0.306 8 F C 1.778 177.758 175.800 0.300 0.000 1.102 8 F CA -0.263 57.834 58.000 0.162 0.000 1.244 8 F CB 0.300 39.374 39.000 0.123 0.000 1.029 8 F HN -0.031 nan 8.300 nan 0.000 0.545 9 Q N 0.296 120.200 119.800 0.172 0.000 2.472 9 Q HA 0.036 4.375 4.340 -0.002 0.000 0.208 9 Q C 1.061 176.846 176.000 -0.360 0.000 0.958 9 Q CA 0.457 56.139 55.803 -0.202 0.000 0.932 9 Q CB 0.048 28.634 28.738 -0.252 0.000 1.007 9 Q HN 0.444 nan 8.270 nan 0.000 0.508 10 S N -0.498 115.182 115.700 -0.033 0.000 2.798 10 S HA 0.394 4.863 4.470 -0.002 0.000 0.312 10 S C -0.442 174.254 174.600 0.160 0.000 1.122 10 S CA -0.952 57.246 58.200 -0.003 0.000 0.949 10 S CB 1.589 64.768 63.200 -0.035 0.000 1.235 10 S HN -0.156 nan 8.310 nan 0.000 0.552 11 D N 0.838 121.300 120.400 0.104 0.000 2.389 11 D HA 0.491 5.130 4.640 -0.002 0.000 0.247 11 D C -0.196 176.179 176.300 0.125 0.000 1.128 11 D CA 0.618 54.693 54.000 0.124 0.000 0.884 11 D CB 0.394 41.235 40.800 0.068 0.000 1.194 11 D HN 0.509 nan 8.370 nan 0.000 0.441 12 M N 0.316 120.008 119.600 0.154 0.000 2.704 12 M HA 0.433 4.912 4.480 -0.002 0.000 0.284 12 M C 0.040 176.417 176.300 0.128 0.000 1.275 12 M CA -0.764 54.615 55.300 0.131 0.000 0.811 12 M CB 2.475 35.206 32.600 0.219 0.000 1.741 12 M HN 0.371 nan 8.290 nan 0.000 0.458 13 T N -1.337 113.337 114.554 0.200 0.000 2.858 13 T HA 0.921 5.270 4.350 -0.002 0.000 0.285 13 T C -1.061 173.933 174.700 0.489 0.000 1.052 13 T CA -0.723 61.518 62.100 0.235 0.000 1.009 13 T CB 1.836 70.755 68.868 0.086 0.000 1.241 13 T HN 0.628 nan 8.240 nan 0.000 0.542 14 F N -1.630 118.457 119.950 0.228 0.000 2.654 14 F HA 0.913 5.439 4.527 -0.001 0.000 0.308 14 F C -1.273 174.627 175.800 0.166 0.000 1.108 14 F CA -1.281 56.876 58.000 0.262 0.000 0.957 14 F CB 1.648 40.926 39.000 0.463 0.000 1.309 14 F HN 0.824 nan 8.300 nan 0.000 0.446 15 K N 2.249 122.806 120.400 0.260 0.000 2.468 15 K HA 0.807 5.126 4.320 -0.002 0.000 0.252 15 K C -2.097 174.516 176.600 0.020 0.000 0.932 15 K CA -0.492 55.797 56.287 0.003 0.000 0.794 15 K CB 1.894 34.362 32.500 -0.052 0.000 1.241 15 K HN 0.809 nan 8.250 nan 0.000 0.428 16 I N 4.240 124.695 120.570 -0.192 0.000 2.533 16 I HA 0.464 4.633 4.170 -0.002 0.000 0.290 16 I C -1.149 174.708 176.117 -0.433 0.000 1.056 16 I CA -0.785 60.453 61.300 -0.103 0.000 1.057 16 I CB 1.496 39.577 38.000 0.135 0.000 1.240 16 I HN 0.450 nan 8.210 nan 0.000 0.423 17 F N 6.261 126.256 119.950 0.074 0.000 2.477 17 F HA 0.585 5.111 4.527 -0.002 0.000 0.335 17 F C -0.181 175.625 175.800 0.009 0.000 1.130 17 F CA -0.564 57.461 58.000 0.043 0.000 0.948 17 F CB 1.372 40.386 39.000 0.022 0.000 1.154 17 F HN 0.136 nan 8.300 nan 0.000 0.439 18 I N 3.532 124.196 120.570 0.157 0.000 2.362 18 I HA 0.260 4.429 4.170 -0.002 0.000 0.289 18 I C -0.748 175.369 176.117 0.000 0.000 0.994 18 I CA -0.405 60.931 61.300 0.060 0.000 1.158 18 I CB 1.102 39.144 38.000 0.070 0.000 1.315 18 I HN 0.466 nan 8.210 nan 0.000 0.451 19 D N 6.094 126.452 120.400 -0.070 0.000 2.392 19 D HA 0.483 5.122 4.640 -0.002 0.000 0.228 19 D C 0.023 176.124 176.300 -0.331 0.000 1.074 19 D CA 0.076 53.973 54.000 -0.171 0.000 0.838 19 D CB 2.169 42.908 40.800 -0.101 0.000 1.067 19 D HN 0.706 nan 8.370 nan 0.000 0.511 20 G N 1.483 109.859 108.800 -0.708 0.000 2.714 20 G HA2 0.671 4.630 3.960 -0.002 0.000 0.292 20 G HA3 0.671 4.630 3.960 -0.002 0.000 0.292 20 G C -1.067 173.240 174.900 -0.988 0.000 1.308 20 G CA -0.706 43.736 45.100 -1.096 0.000 0.964 20 G HN 0.373 nan 8.290 nan 0.000 0.484 21 E N -1.919 117.918 120.200 -0.605 0.000 2.363 21 E HA 0.510 4.859 4.350 -0.002 0.000 0.281 21 E C -1.841 174.814 176.600 0.092 0.000 0.953 21 E CA -0.988 55.304 56.400 -0.180 0.000 0.778 21 E CB 1.873 31.517 29.700 -0.093 0.000 1.220 21 E HN 0.802 nan 8.360 nan 0.000 0.431 22 V N 3.390 123.419 119.914 0.193 0.000 2.444 22 V HA 0.446 4.566 4.120 -0.002 0.000 0.294 22 V C -0.643 175.501 176.094 0.084 0.000 1.022 22 V CA -0.500 61.864 62.300 0.106 0.000 0.850 22 V CB 0.832 32.634 31.823 -0.035 0.000 0.992 22 V HN 0.781 nan 8.190 nan 0.000 0.426 23 N N 5.004 123.776 118.700 0.121 0.000 2.721 23 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 23 N C 1.092 176.642 175.510 0.066 0.000 1.072 23 N CA 2.026 55.139 53.050 0.104 0.000 0.710 23 N CB -1.253 37.293 38.487 0.097 0.000 0.993 23 N HN 1.724 nan 8.380 nan 0.000 0.547 24 G N -1.494 107.340 108.800 0.058 0.000 2.268 24 G HA2 -0.351 3.609 3.960 -0.002 0.000 0.240 24 G HA3 -0.351 3.609 3.960 -0.002 0.000 0.240 24 G C -0.088 174.831 174.900 0.031 0.000 1.010 24 G CA 0.360 45.481 45.100 0.036 0.000 0.618 24 G HN 0.521 nan 8.290 nan 0.000 0.516 25 Q N 1.568 121.396 119.800 0.047 0.000 2.307 25 Q HA 0.391 4.730 4.340 -0.002 0.000 0.261 25 Q C 0.170 176.221 176.000 0.084 0.000 1.051 25 Q CA 0.047 55.884 55.803 0.056 0.000 0.911 25 Q CB 0.666 29.437 28.738 0.055 0.000 1.227 25 Q HN 0.400 nan 8.270 nan 0.000 0.418 26 K N 3.125 123.546 120.400 0.035 0.000 2.326 26 K HA 0.298 4.617 4.320 -0.002 0.000 0.275 26 K C -0.398 176.245 176.600 0.071 0.000 1.018 26 K CA 0.109 56.382 56.287 -0.025 0.000 0.962 26 K CB 0.405 32.877 32.500 -0.047 0.000 0.953 26 K HN 0.424 nan 8.250 nan 0.000 0.475 27 F N -2.014 117.900 119.950 -0.060 0.000 2.645 27 F HA 0.524 5.050 4.527 -0.002 0.000 0.310 27 F C -0.966 174.801 175.800 -0.055 0.000 1.102 27 F CA -0.949 57.007 58.000 -0.073 0.000 0.952 27 F CB 1.698 40.620 39.000 -0.131 0.000 1.326 27 F HN 0.187 nan 8.300 nan 0.000 0.456 28 T N 3.200 117.870 114.554 0.194 0.000 2.886 28 T HA 0.683 5.032 4.350 -0.002 0.000 0.292 28 T C -0.878 173.938 174.700 0.193 0.000 1.012 28 T CA -0.456 61.717 62.100 0.122 0.000 0.982 28 T CB 1.586 70.499 68.868 0.074 0.000 1.018 28 T HN 0.611 nan 8.240 nan 0.000 0.451 29 I N 2.532 123.212 120.570 0.184 0.000 2.498 29 I HA 0.595 4.764 4.170 -0.002 0.000 0.290 29 I C -0.807 175.393 176.117 0.138 0.000 1.032 29 I CA -1.126 60.281 61.300 0.179 0.000 1.073 29 I CB 2.146 40.259 38.000 0.189 0.000 1.251 29 I HN 0.271 nan 8.210 nan 0.000 0.426 30 V N 4.659 124.631 119.914 0.097 0.000 2.604 30 V HA 0.881 5.000 4.120 -0.002 0.000 0.305 30 V C -0.157 175.923 176.094 -0.025 0.000 1.043 30 V CA -0.458 61.829 62.300 -0.021 0.000 0.888 30 V CB 1.711 33.528 31.823 -0.010 0.000 0.995 30 V HN 0.857 nan 8.190 nan 0.000 0.429 31 A N 3.585 126.352 122.820 -0.088 0.000 2.539 31 A HA 0.967 5.287 4.320 -0.002 0.000 0.296 31 A C -1.346 176.169 177.584 -0.115 0.000 1.073 31 A CA -0.548 51.477 52.037 -0.020 0.000 0.700 31 A CB 2.066 21.132 19.000 0.111 0.000 1.296 31 A HN 1.051 nan 8.150 nan 0.000 0.405 32 D N -0.965 119.349 120.400 -0.144 0.000 2.583 32 D HA 0.761 5.400 4.640 -0.002 0.000 0.248 32 D C -0.101 175.888 176.300 -0.518 0.000 1.209 32 D CA -0.000 53.784 54.000 -0.359 0.000 0.848 32 D CB 1.571 42.236 40.800 -0.224 0.000 1.431 32 D HN 1.133 nan 8.370 nan 0.000 0.436 33 G N -0.854 107.323 108.800 -1.037 0.000 2.561 33 G HA2 0.600 4.559 3.960 -0.002 0.000 0.310 33 G HA3 0.600 4.559 3.960 -0.002 0.000 0.310 33 G C -1.474 173.190 174.900 -0.393 0.000 1.292 33 G CA -0.420 44.309 45.100 -0.618 0.000 0.811 33 G HN 1.223 nan 8.290 nan 0.000 0.482 34 S N -1.773 113.966 115.700 0.065 0.000 2.595 34 S HA 0.838 5.307 4.470 -0.002 0.000 0.281 34 S C -0.993 173.705 174.600 0.162 0.000 1.117 34 S CA -0.201 58.082 58.200 0.138 0.000 0.873 34 S CB 1.912 65.157 63.200 0.075 0.000 1.108 34 S HN 1.597 nan 8.310 nan 0.000 0.477 35 S N 1.261 116.912 115.700 -0.081 0.000 2.672 35 S HA 0.600 5.069 4.470 -0.002 0.000 0.291 35 S C -1.489 173.138 174.600 0.046 0.000 1.145 35 S CA -0.806 57.290 58.200 -0.174 0.000 1.013 35 S CB 0.646 63.194 63.200 -1.087 0.000 1.017 35 S HN 0.859 nan 8.310 nan 0.000 0.487 36 K N 3.733 124.165 120.400 0.055 0.000 2.183 36 K HA 0.407 4.726 4.320 -0.002 0.000 0.274 36 K C -0.429 176.010 176.600 -0.267 0.000 1.009 36 K CA -0.879 55.397 56.287 -0.018 0.000 0.888 36 K CB -0.036 32.475 32.500 0.018 0.000 1.078 36 K HN 0.479 nan 8.250 nan 0.000 0.459 37 F N 4.675 124.330 119.950 -0.493 0.000 2.629 37 F HA 0.051 4.577 4.527 -0.001 0.000 0.377 37 F C -1.135 174.518 175.800 -0.246 0.000 1.101 37 F CA -1.255 56.407 58.000 -0.564 0.000 1.301 37 F CB 0.521 39.374 39.000 -0.245 0.000 1.062 37 F HN 0.550 nan 8.300 nan 0.000 0.583 38 P HA 0.064 nan 4.420 nan 0.000 0.256 38 P C -0.618 176.394 177.300 -0.480 0.000 1.384 38 P CA 0.441 62.709 63.100 -1.385 0.000 0.879 38 P CB -0.248 30.797 31.700 -1.091 0.000 1.403 39 H N -1.020 118.000 119.070 -0.083 0.000 1.453 39 H HA -0.162 4.393 4.556 -0.002 0.000 0.090 39 H C 1.333 176.741 175.328 0.133 0.000 1.001 39 H CA 0.931 57.017 56.048 0.064 0.000 1.901 39 H CB -1.918 27.943 29.762 0.165 0.000 2.257 39 H HN 0.309 nan 8.280 nan 0.000 0.961 40 G N 0.492 109.547 108.800 0.424 0.000 2.179 40 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 40 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 40 G C -0.216 174.903 174.900 0.366 0.000 0.977 40 G CA 1.113 46.449 45.100 0.393 0.000 0.641 40 G HN 0.888 nan 8.290 nan 0.000 0.533 41 D N -0.332 120.307 120.400 0.398 0.000 2.452 41 D HA 0.545 5.184 4.640 -0.002 0.000 0.226 41 D C -0.429 176.057 176.300 0.310 0.000 1.366 41 D CA -0.398 53.740 54.000 0.230 0.000 0.986 41 D CB 0.410 41.279 40.800 0.115 0.000 1.420 41 D HN 0.519 nan 8.370 nan 0.000 0.583 42 F N 0.771 120.777 119.950 0.094 0.000 2.686 42 F HA 0.669 5.196 4.527 -0.002 0.000 0.311 42 F C -1.221 174.653 175.800 0.124 0.000 1.128 42 F CA -1.036 57.028 58.000 0.108 0.000 0.946 42 F CB 1.057 40.122 39.000 0.107 0.000 1.336 42 F HN -0.054 nan 8.300 nan 0.000 0.457 43 N N 0.050 118.907 118.700 0.262 0.000 2.240 43 N HA 0.744 5.483 4.740 -0.002 0.000 0.302 43 N C -1.887 173.724 175.510 0.168 0.000 1.106 43 N CA -0.809 52.286 53.050 0.075 0.000 0.778 43 N CB 2.543 41.020 38.487 -0.017 0.000 1.431 43 N HN 0.736 nan 8.380 nan 0.000 0.479 44 V N 1.803 121.710 119.914 -0.013 0.000 2.789 44 V HA 0.458 4.577 4.120 -0.002 0.000 0.311 44 V C -1.461 174.447 176.094 -0.310 0.000 1.073 44 V CA -0.523 61.791 62.300 0.023 0.000 0.921 44 V CB 1.526 33.584 31.823 0.392 0.000 1.009 44 V HN 0.727 nan 8.190 nan 0.000 0.426 45 H N 5.182 124.260 119.070 0.012 0.000 2.638 45 H HA 0.737 5.292 4.556 -0.001 0.000 0.317 45 H C -0.093 175.217 175.328 -0.030 0.000 1.006 45 H CA -0.010 56.027 56.048 -0.019 0.000 1.222 45 H CB 1.808 31.556 29.762 -0.022 0.000 1.419 45 H HN 0.847 nan 8.280 nan 0.000 0.489 46 A N 3.192 126.020 122.820 0.013 0.000 2.355 46 A HA 0.664 4.983 4.320 -0.002 0.000 0.324 46 A C -0.635 176.908 177.584 -0.067 0.000 1.117 46 A CA -0.652 51.401 52.037 0.026 0.000 0.785 46 A CB 1.495 20.572 19.000 0.127 0.000 1.254 46 A HN 0.418 nan 8.150 nan 0.000 0.453 47 V N 0.923 120.839 119.914 0.004 0.000 2.623 47 V HA 0.270 4.389 4.120 -0.002 0.000 0.304 47 V C -0.315 175.857 176.094 0.131 0.000 1.054 47 V CA -0.743 61.484 62.300 -0.122 0.000 0.882 47 V CB 1.485 33.110 31.823 -0.331 0.000 1.002 47 V HN 1.069 nan 8.190 nan 0.000 0.424 48 C N 5.051 124.496 119.300 0.242 0.000 2.492 48 C HA 0.238 4.697 4.460 -0.002 0.000 0.362 48 C C 1.714 176.773 174.990 0.114 0.000 1.207 48 C CA -0.347 58.794 59.018 0.205 0.000 1.626 48 C CB -0.892 26.982 27.740 0.223 0.000 2.239 48 C HN 0.942 nan 8.230 nan 0.000 0.547 49 E N 2.202 122.464 120.200 0.105 0.000 2.418 49 E HA -0.083 4.266 4.350 -0.002 0.000 0.197 49 E C 1.859 178.507 176.600 0.081 0.000 1.026 49 E CA 1.293 57.743 56.400 0.085 0.000 0.862 49 E CB 0.008 29.762 29.700 0.091 0.000 0.799 49 E HN 0.970 nan 8.360 nan 0.000 0.518 50 T N -3.040 111.567 114.554 0.090 0.000 3.069 50 T HA 0.453 4.802 4.350 -0.002 0.000 0.252 50 T C 1.097 175.838 174.700 0.068 0.000 1.053 50 T CA 0.295 62.441 62.100 0.077 0.000 0.964 50 T CB 0.868 69.789 68.868 0.089 0.000 1.005 50 T HN 0.227 nan 8.240 nan 0.000 0.532 51 G N 1.889 110.735 108.800 0.076 0.000 2.952 51 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.226 51 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.226 51 G C -0.671 174.279 174.900 0.084 0.000 1.462 51 G CA -0.366 44.779 45.100 0.076 0.000 1.157 51 G HN 0.664 nan 8.290 nan 0.000 0.544 52 K N 0.985 121.419 120.400 0.057 0.000 2.258 52 K HA 0.672 4.991 4.320 -0.002 0.000 0.284 52 K C -0.007 176.577 176.600 -0.026 0.000 1.051 52 K CA -0.561 55.756 56.287 0.049 0.000 0.923 52 K CB 1.050 33.569 32.500 0.032 0.000 1.046 52 K HN 0.669 nan 8.250 nan 0.000 0.474 53 L N 7.701 128.879 121.223 -0.076 0.000 2.477 53 L HA 0.254 4.593 4.340 -0.002 0.000 0.272 53 L C -1.801 174.877 176.870 -0.319 0.000 1.157 53 L CA -1.090 53.527 54.840 -0.372 0.000 0.889 53 L CB 0.651 42.214 42.059 -0.826 0.000 1.158 53 L HN 0.720 nan 8.230 nan 0.000 0.473 54 P HA 0.064 nan 4.420 nan 0.000 0.255 54 P C -0.749 176.388 177.300 -0.273 0.000 1.357 54 P CA 0.314 63.284 63.100 -0.217 0.000 0.839 54 P CB -0.231 31.390 31.700 -0.130 0.000 1.356 55 M N -4.659 114.701 119.600 -0.399 0.000 2.813 55 M HA 0.481 4.960 4.480 -0.002 0.000 0.270 55 M C -0.461 175.614 176.300 -0.374 0.000 1.267 55 M CA -1.172 53.896 55.300 -0.387 0.000 0.822 55 M CB 1.613 33.907 32.600 -0.510 0.000 1.671 55 M HN -0.410 nan 8.290 nan 0.000 0.468 56 S N -0.237 115.285 115.700 -0.296 0.000 2.558 56 S HA 0.010 4.479 4.470 -0.002 0.000 0.293 56 S C 0.088 174.541 174.600 -0.246 0.000 1.292 56 S CA 0.240 58.318 58.200 -0.204 0.000 1.063 56 S CB 0.072 63.141 63.200 -0.218 0.000 0.831 56 S HN 0.703 nan 8.310 nan 0.000 0.499 57 W N 3.687 124.878 121.300 -0.182 0.000 2.525 57 W HA 0.024 4.682 4.660 -0.002 0.000 0.259 57 W C 2.027 178.484 176.519 -0.104 0.000 1.253 57 W CA 0.243 57.502 57.345 -0.145 0.000 1.262 57 W CB -0.042 29.366 29.460 -0.086 0.000 1.122 57 W HN 0.651 nan 8.180 nan 0.000 0.607 58 K N -0.058 120.385 120.400 0.071 0.000 2.026 58 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 58 K C -0.644 175.985 176.600 0.048 0.000 1.048 58 K CA 1.504 57.839 56.287 0.081 0.000 0.929 58 K CB -1.892 30.613 32.500 0.007 0.000 0.713 58 K HN -0.009 nan 8.250 nan 0.000 0.439 59 P HA -0.064 nan 4.420 nan 0.000 0.230 59 P C 0.428 177.824 177.300 0.161 0.000 1.158 59 P CA 0.772 63.867 63.100 -0.007 0.000 0.769 59 P CB 0.076 31.625 31.700 -0.251 0.000 0.807 60 I N -0.499 120.088 120.570 0.028 0.000 2.830 60 I HA -0.146 4.023 4.170 -0.002 0.000 0.263 60 I C 2.267 178.428 176.117 0.072 0.000 1.230 60 I CA 0.606 61.901 61.300 -0.009 0.000 1.480 60 I CB -1.969 36.008 38.000 -0.037 0.000 1.095 60 I HN 0.181 nan 8.210 nan 0.000 0.455 61 C N 1.343 120.781 119.300 0.231 0.000 2.391 61 C HA -0.224 4.235 4.460 -0.002 0.000 0.276 61 C C 2.749 177.882 174.990 0.238 0.000 1.217 61 C CA 1.449 60.626 59.018 0.266 0.000 1.766 61 C CB -2.192 25.750 27.740 0.337 0.000 2.046 61 C HN 0.692 nan 8.230 nan 0.000 0.475 62 H N 0.220 119.485 119.070 0.325 0.000 2.548 62 H HA 0.327 4.882 4.556 -0.001 0.000 0.268 62 H C 1.717 177.262 175.328 0.361 0.000 0.975 62 H CA 0.858 57.111 56.048 0.342 0.000 1.195 62 H CB -0.502 29.538 29.762 0.463 0.000 1.397 62 H HN 0.439 nan 8.280 nan 0.000 0.572 63 L N 0.795 121.933 121.223 -0.143 0.000 2.162 63 L HA 0.132 4.471 4.340 -0.002 0.000 0.205 63 L C 1.371 178.334 176.870 0.155 0.000 1.086 63 L CA 0.238 55.085 54.840 0.013 0.000 0.778 63 L CB -0.119 41.870 42.059 -0.117 0.000 0.928 63 L HN 0.386 nan 8.230 nan 0.000 0.446 69 P HA -0.138 nan 4.420 nan 0.000 0.218 69 P C 1.398 178.391 177.300 -0.512 0.000 1.149 69 P CA 0.997 63.784 63.100 -0.522 0.000 0.817 69 P CB -0.371 31.155 31.700 -0.289 0.000 0.785 70 F N -3.386 116.314 119.950 -0.417 0.000 2.722 70 F HA 0.093 4.620 4.527 -0.001 0.000 0.298 70 F C 1.247 176.627 175.800 -0.700 0.000 1.175 70 F CA 0.240 57.790 58.000 -0.751 0.000 1.462 70 F CB -1.555 36.883 39.000 -0.937 0.000 1.111 70 F HN -0.252 nan 8.300 nan 0.000 0.592 71 F N 1.171 120.848 119.950 -0.455 0.000 2.653 71 F HA 0.534 5.060 4.527 -0.002 0.000 0.304 71 F C 1.346 177.101 175.800 -0.074 0.000 1.092 71 F CA -1.470 56.257 58.000 -0.456 0.000 1.279 71 F CB -0.901 37.434 39.000 -1.110 0.000 1.044 71 F HN -0.008 nan 8.300 nan 0.000 0.564 72 A N 0.896 123.874 122.820 0.264 0.000 2.407 72 A HA 0.370 4.689 4.320 -0.002 0.000 0.248 72 A C 0.634 178.487 177.584 0.449 0.000 1.082 72 A CA -0.444 51.819 52.037 0.377 0.000 0.785 72 A CB 0.197 19.398 19.000 0.336 0.000 1.020 72 A HN 0.316 nan 8.150 nan 0.000 0.489 73 R N 1.081 121.797 120.500 0.359 0.000 2.267 73 R HA 0.371 4.710 4.340 -0.002 0.000 0.319 73 R C -1.630 174.803 176.300 0.221 0.000 1.067 73 R CA 0.037 56.312 56.100 0.292 0.000 0.936 73 R CB 0.176 30.592 30.300 0.194 0.000 1.006 73 R HN 0.685 nan 8.270 nan 0.000 0.452 74 Y N 4.785 125.066 120.300 -0.031 0.000 2.409 74 Y HA 0.388 4.938 4.550 -0.001 0.000 0.339 74 Y C -1.664 174.219 175.900 -0.029 0.000 1.033 74 Y CA -2.450 55.571 58.100 -0.132 0.000 1.094 74 Y CB 1.487 39.736 38.460 -0.352 0.000 1.210 74 Y HN 0.635 nan 8.280 nan 0.000 0.456 75 P HA 0.070 nan 4.420 nan 0.000 0.272 75 P C 0.362 177.703 177.300 0.068 0.000 1.240 75 P CA -0.115 63.002 63.100 0.028 0.000 0.791 75 P CB 0.872 32.563 31.700 -0.015 0.000 0.978 76 D N 1.012 121.449 120.400 0.061 0.000 2.221 76 D HA -0.105 4.534 4.640 -0.002 0.000 0.204 76 D C 1.760 178.089 176.300 0.048 0.000 0.982 76 D CA 1.481 55.521 54.000 0.065 0.000 0.857 76 D CB -0.182 40.651 40.800 0.055 0.000 0.934 76 D HN 0.573 nan 8.370 nan 0.000 0.475 77 G N 0.016 108.833 108.800 0.028 0.000 2.813 77 G HA2 0.126 4.085 3.960 -0.002 0.000 0.209 77 G HA3 0.126 4.085 3.960 -0.002 0.000 0.209 77 G C 0.778 175.676 174.900 -0.004 0.000 1.150 77 G CA -0.071 45.037 45.100 0.013 0.000 0.785 77 G HN 0.152 nan 8.290 nan 0.000 0.535 78 I N 0.547 121.115 120.570 -0.002 0.000 2.436 78 I HA 0.232 4.401 4.170 -0.002 0.000 0.289 78 I C -0.033 176.112 176.117 0.046 0.000 1.010 78 I CA -0.724 60.550 61.300 -0.043 0.000 1.098 78 I CB 2.279 40.156 38.000 -0.206 0.000 1.266 78 I HN -0.106 nan 8.210 nan 0.000 0.434 79 S N 4.358 120.061 115.700 0.006 0.000 2.537 79 S HA 0.001 4.470 4.470 -0.002 0.000 0.286 79 S C 0.056 174.635 174.600 -0.036 0.000 1.299 79 S CA -0.096 58.114 58.200 0.017 0.000 1.067 79 S CB -0.059 63.157 63.200 0.027 0.000 0.864 79 S HN 0.466 nan 8.310 nan 0.000 0.494 80 H N 6.277 125.199 119.070 -0.247 0.000 2.882 80 H HA 0.158 4.713 4.556 -0.001 0.000 0.258 80 H C 0.636 175.739 175.328 -0.375 0.000 1.579 80 H CA -0.787 54.868 56.048 -0.654 0.000 1.340 80 H CB -0.706 28.695 29.762 -0.603 0.000 1.645 80 H HN 0.802 nan 8.280 nan 0.000 0.541 81 F N 3.773 123.630 119.950 -0.155 0.000 2.091 81 F HA -0.298 4.228 4.527 -0.001 0.000 0.299 81 F C 2.105 177.831 175.800 -0.124 0.000 1.103 81 F CA 2.118 60.053 58.000 -0.108 0.000 1.228 81 F CB -0.301 38.676 39.000 -0.039 0.000 0.984 81 F HN 0.559 nan 8.300 nan 0.000 0.477 82 A N -0.100 122.706 122.820 -0.023 0.000 1.908 82 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 82 A C 2.148 179.587 177.584 -0.241 0.000 1.181 82 A CA 2.034 54.006 52.037 -0.108 0.000 0.627 82 A CB -0.940 18.053 19.000 -0.011 0.000 0.818 82 A HN 0.649 nan 8.150 nan 0.000 0.445 83 Q N -0.821 118.612 119.800 -0.611 0.000 2.079 83 Q HA -0.144 4.195 4.340 -0.002 0.000 0.200 83 Q C 1.819 177.694 176.000 -0.207 0.000 0.974 83 Q CA 1.227 56.616 55.803 -0.690 0.000 0.840 83 Q CB -0.185 27.851 28.738 -1.171 0.000 0.898 83 Q HN 0.625 nan 8.270 nan 0.000 0.430 84 E N 0.126 120.148 120.200 -0.297 0.000 2.333 84 E HA -0.149 4.200 4.350 -0.002 0.000 0.198 84 E C 1.833 178.203 176.600 -0.382 0.000 1.007 84 E CA 0.576 56.809 56.400 -0.277 0.000 0.845 84 E CB -0.155 29.364 29.700 -0.301 0.000 0.766 84 E HN 0.378 nan 8.360 nan 0.000 0.507 85 C N 0.460 119.472 119.300 -0.480 0.000 2.472 85 C HA 0.016 4.475 4.460 -0.002 0.000 0.278 85 C C 1.002 175.853 174.990 -0.232 0.000 1.447 85 C CA -0.267 58.486 59.018 -0.443 0.000 1.773 85 C CB -1.285 26.122 27.740 -0.554 0.000 1.793 85 C HN 0.078 nan 8.230 nan 0.000 0.544 86 F N 1.866 121.809 119.950 -0.012 0.000 2.375 86 F HA 0.311 4.837 4.527 -0.002 0.000 0.333 86 F C -0.863 174.968 175.800 0.051 0.000 1.104 86 F CA -2.142 55.885 58.000 0.045 0.000 1.149 86 F CB 0.270 39.307 39.000 0.062 0.000 1.190 86 F HN -0.053 nan 8.300 nan 0.000 0.533 87 P HA -0.013 nan 4.420 nan 0.000 0.240 87 P C 0.561 177.947 177.300 0.143 0.000 1.190 87 P CA 0.827 64.070 63.100 0.238 0.000 0.781 87 P CB 0.268 32.047 31.700 0.132 0.000 0.931 88 E N 0.384 120.633 120.200 0.081 0.000 2.204 88 E HA 0.146 4.496 4.350 -0.002 0.000 0.195 88 E C 1.347 177.867 176.600 -0.132 0.000 0.990 88 E CA 1.229 57.608 56.400 -0.035 0.000 0.821 88 E CB -0.734 28.887 29.700 -0.132 0.000 0.750 88 E HN 0.332 nan 8.360 nan 0.000 0.477 89 G N -0.295 108.327 108.800 -0.296 0.000 2.685 89 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.387 89 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.387 89 G C -0.915 173.748 174.900 -0.396 0.000 1.324 89 G CA -0.480 44.280 45.100 -0.567 0.000 0.878 89 G HN 0.441 nan 8.290 nan 0.000 0.527 90 L N -3.506 117.563 121.223 -0.256 0.000 2.415 90 L HA 0.974 5.313 4.340 -0.002 0.000 0.256 90 L C -0.020 176.959 176.870 0.182 0.000 1.010 90 L CA -0.959 53.861 54.840 -0.032 0.000 0.826 90 L CB 1.981 44.002 42.059 -0.063 0.000 1.405 90 L HN 0.913 nan 8.230 nan 0.000 0.410 91 S N 1.357 117.168 115.700 0.184 0.000 2.607 91 S HA 0.808 5.277 4.470 -0.002 0.000 0.303 91 S C -0.522 174.222 174.600 0.240 0.000 1.086 91 S CA -0.588 57.747 58.200 0.226 0.000 0.995 91 S CB 1.738 65.019 63.200 0.136 0.000 1.084 91 S HN 0.541 nan 8.310 nan 0.000 0.507 92 I N 1.737 122.450 120.570 0.238 0.000 2.533 92 I HA 0.385 4.554 4.170 -0.002 0.000 0.290 92 I C -1.335 174.797 176.117 0.025 0.000 1.056 92 I CA -0.658 60.679 61.300 0.062 0.000 1.057 92 I CB 2.088 40.026 38.000 -0.103 0.000 1.240 92 I HN 0.441 nan 8.210 nan 0.000 0.423 93 D N 6.251 126.657 120.400 0.010 0.000 2.391 93 D HA 0.473 5.113 4.640 -0.002 0.000 0.245 93 D C -0.697 175.531 176.300 -0.121 0.000 1.069 93 D CA -0.386 53.641 54.000 0.045 0.000 0.831 93 D CB 2.689 43.587 40.800 0.162 0.000 1.204 93 D HN 0.417 nan 8.370 nan 0.000 0.503 94 R N 0.731 121.121 120.500 -0.184 0.000 2.604 94 R HA 0.529 4.868 4.340 -0.002 0.000 0.281 94 R C -1.288 174.878 176.300 -0.223 0.000 1.020 94 R CA -0.546 55.393 56.100 -0.268 0.000 0.899 94 R CB 1.662 31.771 30.300 -0.318 0.000 1.205 94 R HN 0.484 nan 8.270 nan 0.000 0.450 95 T N -0.139 114.256 114.554 -0.264 0.000 2.841 95 T HA 0.581 4.930 4.350 -0.002 0.000 0.283 95 T C -0.760 173.795 174.700 -0.242 0.000 1.000 95 T CA -0.701 61.294 62.100 -0.175 0.000 0.977 95 T CB 1.838 70.638 68.868 -0.114 0.000 0.979 95 T HN 0.183 nan 8.240 nan 0.000 0.446 96 V N 3.239 123.066 119.914 -0.144 0.000 2.409 96 V HA 0.543 4.662 4.120 -0.002 0.000 0.290 96 V C 0.131 176.107 176.094 -0.196 0.000 1.017 96 V CA -0.945 61.227 62.300 -0.213 0.000 0.841 96 V CB 1.346 33.027 31.823 -0.237 0.000 1.003 96 V HN 0.996 nan 8.190 nan 0.000 0.426 97 R N 4.543 124.933 120.500 -0.184 0.000 2.229 97 R HA 0.526 4.865 4.340 -0.002 0.000 0.332 97 R C -1.422 174.804 176.300 -0.124 0.000 0.989 97 R CA -0.419 55.618 56.100 -0.105 0.000 0.842 97 R CB 0.615 30.874 30.300 -0.069 0.000 1.119 97 R HN 0.492 nan 8.270 nan 0.000 0.456 98 F N 2.789 122.792 119.950 0.088 0.000 2.404 98 F HA 0.205 4.731 4.527 -0.002 0.000 0.345 98 F C 0.672 176.520 175.800 0.081 0.000 1.110 98 F CA -0.361 57.725 58.000 0.143 0.000 1.130 98 F CB 1.268 40.353 39.000 0.142 0.000 1.129 98 F HN 0.398 nan 8.300 nan 0.000 0.500 99 E N 2.470 122.850 120.200 0.301 0.000 2.376 99 E HA 0.010 4.359 4.350 -0.002 0.000 0.266 99 E C -0.048 176.638 176.600 0.143 0.000 1.009 99 E CA 0.159 56.668 56.400 0.181 0.000 0.902 99 E CB 0.037 29.859 29.700 0.203 0.000 0.972 99 E HN 0.698 nan 8.360 nan 0.000 0.439 100 N N 1.213 119.956 118.700 0.072 0.000 2.800 100 N HA -0.197 4.542 4.740 -0.002 0.000 0.250 100 N C -0.612 174.915 175.510 0.029 0.000 1.078 100 N CA 1.099 54.176 53.050 0.045 0.000 0.804 100 N CB -0.374 38.146 38.487 0.056 0.000 1.135 100 N HN 0.529 nan 8.380 nan 0.000 0.565 101 D N -1.943 118.464 120.400 0.013 0.000 3.236 101 D HA 0.506 5.145 4.640 -0.002 0.000 0.325 101 D C 0.157 176.288 176.300 -0.281 0.000 1.352 101 D CA 0.218 54.176 54.000 -0.070 0.000 0.979 101 D CB 0.580 41.395 40.800 0.024 0.000 1.410 101 D HN 0.023 nan 8.370 nan 0.000 0.588 102 G N -0.848 107.443 108.800 -0.849 0.000 2.580 102 G HA2 0.509 4.468 3.960 -0.002 0.000 0.278 102 G HA3 0.509 4.468 3.960 -0.002 0.000 0.278 102 G C -0.733 173.613 174.900 -0.923 0.000 1.212 102 G CA 0.068 44.258 45.100 -1.516 0.000 0.939 102 G HN 0.252 nan 8.290 nan 0.000 0.513 103 T N 0.977 115.248 114.554 -0.472 0.000 2.824 103 T HA 0.463 4.813 4.350 -0.002 0.000 0.282 103 T C 0.026 174.920 174.700 0.323 0.000 0.993 103 T CA -0.204 61.915 62.100 0.031 0.000 0.967 103 T CB 1.278 70.143 68.868 -0.005 0.000 0.960 103 T HN 0.324 nan 8.240 nan 0.000 0.441 104 M N 2.888 122.757 119.600 0.448 0.000 2.113 104 M HA 0.345 4.824 4.480 -0.002 0.000 0.352 104 M C -0.198 176.217 176.300 0.192 0.000 1.170 104 M CA -0.414 55.130 55.300 0.407 0.000 1.053 104 M CB 1.046 33.944 32.600 0.497 0.000 1.601 104 M HN 0.421 nan 8.290 nan 0.000 0.459 105 T N 2.219 116.842 114.554 0.116 0.000 2.770 105 T HA 0.544 4.893 4.350 -0.002 0.000 0.283 105 T C -0.302 174.344 174.700 -0.090 0.000 0.988 105 T CA -0.731 61.357 62.100 -0.021 0.000 0.957 105 T CB 0.953 69.801 68.868 -0.034 0.000 0.930 105 T HN 0.739 nan 8.240 nan 0.000 0.443 106 S N 2.783 118.397 115.700 -0.142 0.000 2.542 106 S HA 0.667 5.136 4.470 -0.002 0.000 0.293 106 S C -1.289 173.198 174.600 -0.189 0.000 1.089 106 S CA -1.042 57.125 58.200 -0.055 0.000 0.961 106 S CB 1.403 64.738 63.200 0.225 0.000 1.062 106 S HN 0.667 nan 8.310 nan 0.000 0.483 107 H N 1.649 120.880 119.070 0.268 0.000 2.823 107 H HA 0.450 5.005 4.556 -0.001 0.000 0.332 107 H C -0.777 174.722 175.328 0.286 0.000 0.980 107 H CA -0.382 55.812 56.048 0.244 0.000 1.286 107 H CB 1.024 30.850 29.762 0.107 0.000 1.541 107 H HN 0.773 nan 8.280 nan 0.000 0.521 108 H N 1.403 120.565 119.070 0.153 0.000 2.572 108 H HA 0.427 4.982 4.556 -0.001 0.000 0.359 108 H C -0.009 175.320 175.328 0.002 0.000 1.134 108 H CA -0.981 55.090 56.048 0.037 0.000 1.187 108 H CB 2.522 32.350 29.762 0.110 0.000 1.597 108 H HN 0.572 nan 8.280 nan 0.000 0.524 109 T N 0.056 114.586 114.554 -0.040 0.000 2.861 109 T HA 0.480 4.829 4.350 -0.002 0.000 0.287 109 T C -1.181 173.382 174.700 -0.229 0.000 1.003 109 T CA -0.831 61.254 62.100 -0.024 0.000 0.977 109 T CB 1.174 70.055 68.868 0.021 0.000 0.996 109 T HN 0.424 nan 8.240 nan 0.000 0.448 110 Y N 0.552 120.959 120.300 0.178 0.000 2.409 110 Y HA 0.694 5.243 4.550 -0.002 0.000 0.343 110 Y C 0.248 176.261 175.900 0.189 0.000 0.973 110 Y CA -0.885 57.350 58.100 0.227 0.000 1.064 110 Y CB 2.280 40.937 38.460 0.330 0.000 1.207 110 Y HN 0.915 nan 8.280 nan 0.000 0.452 111 E N 2.554 122.976 120.200 0.370 0.000 2.292 111 E HA 0.531 4.881 4.350 -0.002 0.000 0.272 111 E C -2.207 174.550 176.600 0.261 0.000 0.881 111 E CA -1.017 55.563 56.400 0.300 0.000 0.754 111 E CB 1.860 31.656 29.700 0.159 0.000 1.201 111 E HN 0.575 nan 8.360 nan 0.000 0.425 112 L N 3.910 125.272 121.223 0.232 0.000 2.272 112 L HA 0.472 4.811 4.340 -0.002 0.000 0.289 112 L C -1.276 175.592 176.870 -0.003 0.000 1.032 112 L CA -0.164 54.664 54.840 -0.020 0.000 0.810 112 L CB 1.444 43.365 42.059 -0.230 0.000 1.205 112 L HN 0.499 nan 8.230 nan 0.000 0.422 113 D N 4.432 124.819 120.400 -0.022 0.000 2.461 113 D HA 0.310 4.950 4.640 -0.002 0.000 0.240 113 D C 0.228 176.508 176.300 -0.034 0.000 1.094 113 D CA 0.082 54.079 54.000 -0.005 0.000 0.868 113 D CB 0.705 41.523 40.800 0.028 0.000 1.062 113 D HN 0.703 nan 8.370 nan 0.000 0.530 114 D N 1.605 121.975 120.400 -0.050 0.000 4.089 114 D HA -0.255 4.384 4.640 -0.002 0.000 0.141 114 D C 0.441 176.674 176.300 -0.111 0.000 0.858 114 D CA 2.966 56.929 54.000 -0.062 0.000 1.094 114 D CB -0.929 39.851 40.800 -0.033 0.000 0.550 114 D HN 0.397 nan 8.370 nan 0.000 0.562 115 T N -1.606 112.896 114.554 -0.087 0.000 3.243 115 T HA 0.446 4.795 4.350 -0.002 0.000 0.264 115 T C 0.533 175.198 174.700 -0.058 0.000 1.000 115 T CA 0.141 62.174 62.100 -0.112 0.000 0.901 115 T CB -0.641 68.186 68.868 -0.068 0.000 1.083 115 T HN 0.546 nan 8.240 nan 0.000 0.559 116 C N 2.123 121.396 119.300 -0.045 0.000 2.322 116 C HA 0.696 5.155 4.460 -0.002 0.000 0.324 116 C C -0.044 174.950 174.990 0.007 0.000 1.249 116 C CA -0.577 58.464 59.018 0.037 0.000 1.453 116 C CB -0.172 27.606 27.740 0.063 0.000 2.145 116 C HN 0.477 nan 8.230 nan 0.000 0.466 117 V N 7.681 127.618 119.914 0.039 0.000 2.408 117 V HA 0.269 4.388 4.120 -0.002 0.000 0.267 117 V C 0.277 176.502 176.094 0.219 0.000 1.047 117 V CA -0.078 62.207 62.300 -0.025 0.000 0.937 117 V CB 1.031 32.627 31.823 -0.378 0.000 0.999 117 V HN 0.709 nan 8.190 nan 0.000 0.472 118 V N 4.659 124.700 119.914 0.212 0.000 2.407 118 V HA 0.468 4.587 4.120 -0.002 0.000 0.278 118 V C 0.351 176.596 176.094 0.253 0.000 1.037 118 V CA -0.067 62.386 62.300 0.257 0.000 0.900 118 V CB 1.727 33.693 31.823 0.239 0.000 0.983 118 V HN 0.871 nan 8.190 nan 0.000 0.459 119 S N 6.056 121.895 115.700 0.231 0.000 2.473 119 S HA 0.662 5.131 4.470 -0.002 0.000 0.307 119 S C -0.548 174.103 174.600 0.084 0.000 1.094 119 S CA -0.879 57.323 58.200 0.003 0.000 1.070 119 S CB 0.832 64.057 63.200 0.042 0.000 1.019 119 S HN 0.735 nan 8.310 nan 0.000 0.480 120 R N 3.976 124.466 120.500 -0.016 0.000 2.439 120 R HA 0.611 4.950 4.340 -0.002 0.000 0.310 120 R C -1.063 175.213 176.300 -0.040 0.000 0.955 120 R CA -0.499 55.633 56.100 0.053 0.000 0.853 120 R CB 1.454 31.782 30.300 0.047 0.000 1.171 120 R HN 0.587 nan 8.270 nan 0.000 0.449 121 I N 1.901 122.449 120.570 -0.036 0.000 2.533 121 I HA 0.265 4.434 4.170 -0.002 0.000 0.290 121 I C 0.047 176.132 176.117 -0.053 0.000 1.056 121 I CA -0.782 60.448 61.300 -0.116 0.000 1.057 121 I CB 2.624 40.451 38.000 -0.288 0.000 1.240 121 I HN 0.601 nan 8.210 nan 0.000 0.423 122 T N 3.146 117.694 114.554 -0.010 0.000 2.824 122 T HA 0.734 5.083 4.350 -0.002 0.000 0.280 122 T C -0.831 173.861 174.700 -0.014 0.000 0.995 122 T CA -0.791 61.302 62.100 -0.012 0.000 1.009 122 T CB 2.033 70.922 68.868 0.036 0.000 0.955 122 T HN 0.342 nan 8.240 nan 0.000 0.452 123 V N 2.811 122.686 119.914 -0.065 0.000 2.733 123 V HA 0.555 4.674 4.120 -0.002 0.000 0.306 123 V C -1.427 174.647 176.094 -0.033 0.000 1.084 123 V CA -0.912 61.370 62.300 -0.029 0.000 0.905 123 V CB 2.045 33.871 31.823 0.004 0.000 1.010 123 V HN 1.089 nan 8.190 nan 0.000 0.424 124 N N 4.943 123.663 118.700 0.033 0.000 2.443 124 N HA 0.465 5.204 4.740 -0.002 0.000 0.269 124 N C -1.171 174.433 175.510 0.157 0.000 0.985 124 N CA -0.575 52.514 53.050 0.064 0.000 0.921 124 N CB 1.361 39.889 38.487 0.068 0.000 1.195 124 N HN 0.630 nan 8.380 nan 0.000 0.492 125 C N 2.233 121.649 119.300 0.193 0.000 2.184 125 C HA 0.364 4.824 4.460 -0.002 0.000 0.328 125 C C -0.387 174.895 174.990 0.486 0.000 1.081 125 C CA -1.072 58.163 59.018 0.362 0.000 1.533 125 C CB -1.271 26.474 27.740 0.009 0.000 1.905 125 C HN 0.598 nan 8.230 nan 0.000 0.439 126 D N 0.908 121.586 120.400 0.462 0.000 2.248 126 D HA 0.520 5.159 4.640 -0.002 0.000 0.246 126 D C 0.830 177.206 176.300 0.127 0.000 1.027 126 D CA 0.370 54.530 54.000 0.266 0.000 0.853 126 D CB 1.835 42.715 40.800 0.134 0.000 1.243 126 D HN 0.798 nan 8.370 nan 0.000 0.462 127 G N 1.231 110.097 108.800 0.110 0.000 2.198 127 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.257 127 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.257 127 G C -0.131 174.707 174.900 -0.103 0.000 1.042 127 G CA -0.249 44.847 45.100 -0.007 0.000 0.791 127 G HN 0.343 nan 8.290 nan 0.000 0.502 128 F N 0.129 120.097 119.950 0.029 0.000 2.389 128 F HA 0.433 4.959 4.527 -0.001 0.000 0.337 128 F C 1.088 176.886 175.800 -0.003 0.000 1.112 128 F CA -0.335 57.669 58.000 0.007 0.000 1.192 128 F CB 0.861 39.848 39.000 -0.023 0.000 1.185 128 F HN 0.033 nan 8.300 nan 0.000 0.552 129 Q N 4.058 123.944 119.800 0.144 0.000 2.314 129 Q HA 0.180 4.519 4.340 -0.002 0.000 0.257 129 Q C -1.815 174.228 176.000 0.072 0.000 0.975 129 Q CA -1.875 53.973 55.803 0.076 0.000 0.933 129 Q CB 1.002 29.766 28.738 0.044 0.000 1.195 129 Q HN 0.329 nan 8.270 nan 0.000 0.426 130 P HA -0.140 nan 4.420 nan 0.000 0.216 130 P C 0.097 177.408 177.300 0.018 0.000 1.150 130 P CA 1.300 64.419 63.100 0.031 0.000 0.843 130 P CB 0.438 32.154 31.700 0.026 0.000 0.787 131 D N -1.308 119.105 120.400 0.020 0.000 2.388 131 D HA 0.170 4.809 4.640 -0.002 0.000 0.221 131 D C 1.126 177.435 176.300 0.016 0.000 1.133 131 D CA 0.208 54.217 54.000 0.014 0.000 0.831 131 D CB 0.090 40.898 40.800 0.013 0.000 0.962 131 D HN 0.091 nan 8.370 nan 0.000 0.502 132 G N 1.441 110.254 108.800 0.021 0.000 2.511 132 G HA2 0.296 4.255 3.960 -0.002 0.000 0.316 132 G HA3 0.296 4.255 3.960 -0.002 0.000 0.316 132 G C -1.577 173.325 174.900 0.003 0.000 1.210 132 G CA -1.033 44.080 45.100 0.021 0.000 0.969 132 G HN -0.177 nan 8.290 nan 0.000 0.492 133 P HA -0.032 nan 4.420 nan 0.000 0.226 133 P C 1.629 178.886 177.300 -0.071 0.000 1.153 133 P CA 0.712 63.800 63.100 -0.021 0.000 0.777 133 P CB 0.330 32.030 31.700 -0.001 0.000 0.794 134 I N -0.861 119.652 120.570 -0.094 0.000 2.235 134 I HA -0.133 4.036 4.170 -0.002 0.000 0.241 134 I C 2.467 178.479 176.117 -0.174 0.000 1.085 134 I CA 1.191 62.376 61.300 -0.192 0.000 1.378 134 I CB -0.583 37.279 38.000 -0.230 0.000 1.076 134 I HN -0.164 nan 8.210 nan 0.000 0.415 135 M N 0.116 119.656 119.600 -0.101 0.000 2.419 135 M HA -0.050 4.429 4.480 -0.002 0.000 0.264 135 M C 1.843 178.098 176.300 -0.074 0.000 1.082 135 M CA 1.432 56.673 55.300 -0.098 0.000 1.119 135 M CB -0.976 31.600 32.600 -0.039 0.000 1.398 135 M HN 0.169 nan 8.290 nan 0.000 0.453 136 R N 0.133 120.601 120.500 -0.053 0.000 2.359 136 R HA 0.027 4.366 4.340 -0.002 0.000 0.231 136 R C -0.098 176.180 176.300 -0.036 0.000 0.913 136 R CA -0.085 55.994 56.100 -0.035 0.000 1.075 136 R CB 0.073 30.363 30.300 -0.017 0.000 1.087 136 R HN 0.165 nan 8.270 nan 0.000 0.515 137 D N 1.239 121.604 120.400 -0.058 0.000 2.746 137 D HA -0.185 4.454 4.640 -0.002 0.000 0.236 137 D C -0.175 176.113 176.300 -0.020 0.000 1.129 137 D CA 0.902 54.874 54.000 -0.046 0.000 0.691 137 D CB -0.881 39.905 40.800 -0.024 0.000 1.077 137 D HN 0.369 nan 8.370 nan 0.000 0.432 138 Q N -0.429 119.358 119.800 -0.023 0.000 2.188 138 Q HA 0.272 4.611 4.340 -0.002 0.000 0.212 138 Q C 0.287 176.296 176.000 0.015 0.000 0.846 138 Q CA -0.146 55.658 55.803 0.001 0.000 0.989 138 Q CB 0.644 29.384 28.738 0.005 0.000 1.114 138 Q HN 0.427 nan 8.270 nan 0.000 0.488 139 L N 1.073 122.298 121.223 0.004 0.000 2.276 139 L HA 0.171 4.510 4.340 -0.002 0.000 0.286 139 L C 1.257 178.174 176.870 0.078 0.000 1.061 139 L CA -0.380 54.488 54.840 0.047 0.000 0.807 139 L CB 1.005 43.056 42.059 -0.014 0.000 1.177 139 L HN 0.054 nan 8.230 nan 0.000 0.429 140 V N -1.069 118.907 119.914 0.103 0.000 2.922 140 V HA 0.185 4.304 4.120 -0.002 0.000 0.242 140 V C 0.215 176.373 176.094 0.106 0.000 1.094 140 V CA 0.814 63.166 62.300 0.086 0.000 1.106 140 V CB 0.240 32.100 31.823 0.061 0.000 0.799 140 V HN 0.886 nan 8.190 nan 0.000 0.474 141 D N -0.753 119.732 120.400 0.143 0.000 2.752 141 D HA 0.557 5.196 4.640 -0.002 0.000 0.313 141 D C -1.003 175.413 176.300 0.193 0.000 1.225 141 D CA -0.730 53.352 54.000 0.136 0.000 0.976 141 D CB 1.471 42.314 40.800 0.072 0.000 1.443 141 D HN 0.187 nan 8.370 nan 0.000 0.515 142 I N 0.452 121.084 120.570 0.102 0.000 2.439 142 I HA 0.244 4.414 4.170 -0.002 0.000 0.285 142 I C -0.422 175.634 176.117 -0.102 0.000 1.021 142 I CA -0.875 60.411 61.300 -0.024 0.000 1.091 142 I CB 1.494 39.536 38.000 0.071 0.000 1.242 142 I HN 0.202 nan 8.210 nan 0.000 0.439 143 L N 7.534 128.645 121.223 -0.186 0.000 2.456 143 L HA 0.243 4.582 4.340 -0.002 0.000 0.272 143 L C -2.054 174.744 176.870 -0.119 0.000 1.189 143 L CA -1.524 53.242 54.840 -0.122 0.000 0.846 143 L CB 0.061 42.048 42.059 -0.120 0.000 1.111 143 L HN 0.222 nan 8.230 nan 0.000 0.475 144 P HA 0.030 nan 4.420 nan 0.000 0.265 144 P C -1.349 175.902 177.300 -0.082 0.000 1.193 144 P CA 0.044 63.100 63.100 -0.073 0.000 0.765 144 P CB 0.385 32.058 31.700 -0.045 0.000 0.823 145 N N -0.284 118.358 118.700 -0.097 0.000 2.647 145 N HA 0.420 5.159 4.740 -0.002 0.000 0.266 145 N C -1.181 174.281 175.510 -0.080 0.000 1.373 145 N CA -0.941 52.061 53.050 -0.080 0.000 0.807 145 N CB 1.413 39.847 38.487 -0.089 0.000 1.513 145 N HN 0.035 nan 8.380 nan 0.000 0.505 146 E N 1.028 121.215 120.200 -0.020 0.000 2.267 146 E HA 0.153 4.502 4.350 -0.002 0.000 0.241 146 E C -0.445 176.202 176.600 0.078 0.000 0.950 146 E CA -0.399 55.994 56.400 -0.011 0.000 0.776 146 E CB 0.786 30.475 29.700 -0.018 0.000 1.207 146 E HN 0.725 nan 8.360 nan 0.000 0.436 147 T N 0.397 114.928 114.554 -0.039 0.000 2.932 147 T HA 0.131 4.480 4.350 -0.002 0.000 0.312 147 T C 0.125 174.840 174.700 0.025 0.000 1.071 147 T CA -0.153 61.918 62.100 -0.048 0.000 1.128 147 T CB 0.563 69.305 68.868 -0.209 0.000 0.984 147 T HN 0.230 nan 8.240 nan 0.000 0.549 148 H N 2.091 121.016 119.070 -0.241 0.000 2.467 148 H HA 0.506 5.061 4.556 -0.002 0.000 0.326 148 H C 0.130 174.989 175.328 -0.781 0.000 1.094 148 H CA -0.960 54.782 56.048 -0.511 0.000 1.253 148 H CB 1.071 30.651 29.762 -0.302 0.000 1.439 148 H HN 0.483 nan 8.280 nan 0.000 0.479 149 M N 3.786 122.711 119.600 -1.124 0.000 2.294 149 M HA 0.366 4.845 4.480 -0.002 0.000 0.335 149 M C -1.227 174.400 176.300 -1.122 0.000 1.079 149 M CA -0.449 54.272 55.300 -0.965 0.000 0.982 149 M CB 0.928 32.790 32.600 -1.229 0.000 1.651 149 M HN 0.425 nan 8.290 nan 0.000 0.437 150 F N 3.397 123.183 119.950 -0.273 0.000 2.551 150 F HA 0.590 5.116 4.527 -0.003 0.000 0.316 150 F C -2.024 173.704 175.800 -0.119 0.000 1.089 150 F CA -2.066 55.833 58.000 -0.169 0.000 0.915 150 F CB 1.495 40.434 39.000 -0.101 0.000 1.186 150 F HN 0.339 nan 8.300 nan 0.000 0.456 151 P HA 0.038 nan 4.420 nan 0.000 0.269 151 P C -0.933 176.430 177.300 0.105 0.000 1.209 151 P CA 0.273 63.397 63.100 0.040 0.000 0.776 151 P CB 0.684 32.403 31.700 0.032 0.000 0.876 152 H N 0.988 120.012 119.070 -0.077 0.000 2.488 152 H HA 0.463 5.018 4.556 -0.002 0.000 0.237 152 H C 0.502 175.806 175.328 -0.041 0.000 1.395 152 H CA 0.631 56.646 56.048 -0.055 0.000 1.491 152 H CB -0.336 29.386 29.762 -0.067 0.000 1.567 152 H HN 0.823 nan 8.280 nan 0.000 0.508 153 G N 3.092 111.802 108.800 -0.149 0.000 2.796 153 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.226 153 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.226 153 G C -1.506 173.387 174.900 -0.011 0.000 1.381 153 G CA -0.387 44.658 45.100 -0.091 0.000 0.867 153 G HN 0.444 nan 8.290 nan 0.000 0.552 154 P HA 0.014 nan 4.420 nan 0.000 0.228 154 P C 0.670 178.046 177.300 0.126 0.000 1.151 154 P CA 1.316 64.451 63.100 0.059 0.000 0.770 154 P CB 0.092 31.825 31.700 0.056 0.000 0.786 155 N N -1.201 117.590 118.700 0.151 0.000 2.232 155 N HA 0.315 5.054 4.740 -0.002 0.000 0.240 155 N C -0.111 175.604 175.510 0.341 0.000 1.307 155 N CA 0.055 53.280 53.050 0.293 0.000 0.859 155 N CB 1.784 40.439 38.487 0.280 0.000 1.260 155 N HN 0.074 nan 8.380 nan 0.000 0.501 156 A N -0.112 122.772 122.820 0.106 0.000 2.594 156 A HA 0.785 5.104 4.320 -0.002 0.000 0.291 156 A C -1.220 176.128 177.584 -0.392 0.000 1.105 156 A CA -0.447 51.549 52.037 -0.069 0.000 0.694 156 A CB 1.575 20.653 19.000 0.130 0.000 1.291 156 A HN -0.134 nan 8.150 nan 0.000 0.410 157 V N 0.637 120.221 119.914 -0.550 0.000 2.823 157 V HA 0.649 4.768 4.120 -0.002 0.000 0.312 157 V C -0.065 175.899 176.094 -0.217 0.000 1.072 157 V CA -0.693 61.359 62.300 -0.413 0.000 0.937 157 V CB 1.972 33.410 31.823 -0.643 0.000 1.013 157 V HN 0.950 nan 8.190 nan 0.000 0.430 158 R N 2.502 122.925 120.500 -0.128 0.000 2.514 158 R HA 0.570 4.909 4.340 -0.002 0.000 0.301 158 R C -0.787 175.490 176.300 -0.038 0.000 0.962 158 R CA -0.509 55.506 56.100 -0.143 0.000 0.882 158 R CB 1.534 31.740 30.300 -0.157 0.000 1.143 158 R HN 0.824 nan 8.270 nan 0.000 0.452 159 Q N 5.111 124.900 119.800 -0.017 0.000 2.333 159 Q HA 0.364 4.703 4.340 -0.002 0.000 0.268 159 Q C -1.547 174.531 176.000 0.129 0.000 1.007 159 Q CA -0.609 55.212 55.803 0.030 0.000 0.810 159 Q CB 1.353 30.148 28.738 0.094 0.000 1.264 159 Q HN 0.571 nan 8.270 nan 0.000 0.452 160 L N 2.803 124.076 121.223 0.082 0.000 2.329 160 L HA 0.930 5.269 4.340 -0.002 0.000 0.279 160 L C -0.725 176.043 176.870 -0.169 0.000 1.014 160 L CA -0.651 54.199 54.840 0.017 0.000 0.814 160 L CB 1.931 43.992 42.059 0.004 0.000 1.257 160 L HN 0.769 nan 8.230 nan 0.000 0.424 161 A N 2.467 125.121 122.820 -0.278 0.000 2.594 161 A HA 0.798 5.117 4.320 -0.002 0.000 0.295 161 A C -1.660 175.563 177.584 -0.601 0.000 1.071 161 A CA -0.439 51.305 52.037 -0.488 0.000 0.685 161 A CB 1.222 19.847 19.000 -0.625 0.000 1.285 161 A HN 0.414 nan 8.150 nan 0.000 0.405 162 F N 1.749 121.583 119.950 -0.194 0.000 2.332 162 F HA 0.474 5.001 4.527 0.001 0.000 0.368 162 F C 0.368 176.029 175.800 -0.231 0.000 1.110 162 F CA -0.852 57.006 58.000 -0.237 0.000 1.087 162 F CB 1.238 40.107 39.000 -0.219 0.000 1.235 162 F HN 0.453 nan 8.300 nan 0.000 0.470 163 I N 1.194 121.717 120.570 -0.078 0.000 2.337 163 I HA 0.743 4.912 4.170 -0.002 0.000 0.285 163 I C 0.320 176.301 176.117 -0.227 0.000 1.041 163 I CA -0.579 60.605 61.300 -0.193 0.000 1.199 163 I CB 0.941 38.851 38.000 -0.150 0.000 1.370 163 I HN 0.560 nan 8.210 nan 0.000 0.470 164 G N 5.466 114.089 108.800 -0.294 0.000 2.389 164 G HA2 0.681 4.640 3.960 -0.002 0.000 0.317 164 G HA3 0.681 4.640 3.960 -0.002 0.000 0.317 164 G C -1.301 173.331 174.900 -0.447 0.000 1.137 164 G CA -0.458 44.533 45.100 -0.181 0.000 0.870 164 G HN 0.525 nan 8.290 nan 0.000 0.496 165 F N 0.465 120.497 119.950 0.137 0.000 2.536 165 F HA 0.369 4.895 4.527 -0.001 0.000 0.322 165 F C 0.868 176.716 175.800 0.081 0.000 1.144 165 F CA -0.834 57.235 58.000 0.114 0.000 0.924 165 F CB 2.327 41.408 39.000 0.136 0.000 1.181 165 F HN 0.553 nan 8.300 nan 0.000 0.438 166 T N -0.964 113.709 114.554 0.198 0.000 2.907 166 T HA 0.502 4.851 4.350 -0.002 0.000 0.298 166 T C 0.236 175.015 174.700 0.132 0.000 1.017 166 T CA -0.600 61.577 62.100 0.127 0.000 1.118 166 T CB 1.170 70.085 68.868 0.078 0.000 0.948 166 T HN 0.675 nan 8.240 nan 0.000 0.531 167 T N -0.534 114.079 114.554 0.098 0.000 2.944 167 T HA 0.652 5.001 4.350 -0.002 0.000 0.284 167 T C 1.677 176.410 174.700 0.055 0.000 1.010 167 T CA -0.549 61.597 62.100 0.077 0.000 1.025 167 T CB 1.192 70.101 68.868 0.068 0.000 1.079 167 T HN 0.802 nan 8.240 nan 0.000 0.516 168 A N 1.208 124.054 122.820 0.043 0.000 1.892 168 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 168 A C 1.881 179.482 177.584 0.029 0.000 1.188 168 A CA 1.865 53.921 52.037 0.032 0.000 0.631 168 A CB -1.220 17.795 19.000 0.025 0.000 0.822 168 A HN 0.898 nan 8.150 nan 0.000 0.447 169 D N -1.173 119.245 120.400 0.029 0.000 2.389 169 D HA 0.102 4.741 4.640 -0.002 0.000 0.221 169 D C 1.459 177.775 176.300 0.027 0.000 0.974 169 D CA 1.423 55.439 54.000 0.026 0.000 0.923 169 D CB -0.348 40.468 40.800 0.026 0.000 0.892 169 D HN 0.755 nan 8.370 nan 0.000 0.518 170 G N -0.694 108.125 108.800 0.032 0.000 2.175 170 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.244 170 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.244 170 G C 0.748 175.668 174.900 0.034 0.000 0.982 170 G CA 0.205 45.323 45.100 0.030 0.000 0.641 170 G HN 0.663 nan 8.290 nan 0.000 0.527 171 G N -0.896 107.929 108.800 0.041 0.000 2.525 171 G HA2 0.688 4.647 3.960 -0.002 0.000 0.287 171 G HA3 0.688 4.647 3.960 -0.002 0.000 0.287 171 G C -0.219 174.720 174.900 0.065 0.000 1.350 171 G CA -0.797 44.331 45.100 0.047 0.000 1.039 171 G HN 0.716 nan 8.290 nan 0.000 0.513 172 L N -0.184 121.084 121.223 0.074 0.000 2.386 172 L HA 0.439 4.778 4.340 -0.002 0.000 0.271 172 L C -0.636 176.320 176.870 0.144 0.000 0.993 172 L CA -0.887 54.016 54.840 0.103 0.000 0.819 172 L CB 2.343 44.445 42.059 0.071 0.000 1.294 172 L HN 0.400 nan 8.230 nan 0.000 0.414 173 M N 4.528 124.259 119.600 0.219 0.000 2.088 173 M HA 0.461 4.940 4.480 -0.002 0.000 0.346 173 M C -0.845 175.705 176.300 0.417 0.000 1.111 173 M CA -0.509 54.969 55.300 0.296 0.000 1.017 173 M CB 1.142 33.913 32.600 0.284 0.000 1.568 173 M HN 0.510 nan 8.290 nan 0.000 0.445 174 M N 4.610 124.419 119.600 0.349 0.000 2.180 174 M HA 0.732 5.211 4.480 -0.002 0.000 0.350 174 M C -0.330 176.166 176.300 0.327 0.000 1.125 174 M CA -0.087 55.374 55.300 0.268 0.000 1.031 174 M CB 1.370 34.037 32.600 0.112 0.000 1.623 174 M HN 0.767 nan 8.290 nan 0.000 0.451 175 G N 3.492 112.402 108.800 0.183 0.000 2.379 175 G HA2 0.435 4.394 3.960 -0.002 0.000 0.327 175 G HA3 0.435 4.394 3.960 -0.002 0.000 0.327 175 G C -1.218 173.595 174.900 -0.146 0.000 1.145 175 G CA -0.482 44.479 45.100 -0.231 0.000 0.905 175 G HN 0.789 nan 8.290 nan 0.000 0.466 176 H N 1.812 120.807 119.070 -0.126 0.000 2.641 176 H HA 0.186 4.740 4.556 -0.002 0.000 0.295 176 H C -1.203 174.078 175.328 -0.078 0.000 1.070 176 H CA -0.232 55.798 56.048 -0.029 0.000 1.257 176 H CB 1.647 31.411 29.762 0.004 0.000 1.393 176 H HN 0.397 nan 8.280 nan 0.000 0.464 177 F N 3.807 123.641 119.950 -0.193 0.000 2.415 177 F HA 0.215 4.741 4.527 -0.002 0.000 0.348 177 F C -0.505 175.182 175.800 -0.189 0.000 1.119 177 F CA -0.547 57.321 58.000 -0.220 0.000 1.069 177 F CB 0.981 39.825 39.000 -0.260 0.000 1.124 177 F HN 0.378 nan 8.300 nan 0.000 0.472 178 D N 4.569 124.794 120.400 -0.292 0.000 2.602 178 D HA 0.238 4.877 4.640 -0.002 0.000 0.245 178 D C -1.686 174.403 176.300 -0.352 0.000 1.325 178 D CA -0.071 53.808 54.000 -0.202 0.000 0.952 178 D CB 2.003 42.721 40.800 -0.137 0.000 1.317 178 D HN 0.450 nan 8.370 nan 0.000 0.577 179 S N 2.766 118.304 115.700 -0.270 0.000 2.557 179 S HA 0.640 5.109 4.470 -0.002 0.000 0.291 179 S C -1.279 173.218 174.600 -0.172 0.000 1.116 179 S CA -0.738 57.295 58.200 -0.279 0.000 0.992 179 S CB 0.706 63.742 63.200 -0.274 0.000 1.028 179 S HN 0.183 nan 8.310 nan 0.000 0.484 180 K N 3.547 123.850 120.400 -0.162 0.000 2.307 180 K HA 0.523 4.842 4.320 -0.002 0.000 0.263 180 K C -0.658 175.916 176.600 -0.043 0.000 0.973 180 K CA -0.103 56.092 56.287 -0.153 0.000 0.846 180 K CB 1.295 33.695 32.500 -0.166 0.000 1.100 180 K HN 0.623 nan 8.250 nan 0.000 0.438 181 M N 2.214 121.812 119.600 -0.003 0.000 2.149 181 M HA 0.350 4.829 4.480 -0.002 0.000 0.342 181 M C -0.546 175.912 176.300 0.263 0.000 1.068 181 M CA -0.385 55.003 55.300 0.145 0.000 0.991 181 M CB 1.716 34.441 32.600 0.208 0.000 1.596 181 M HN 0.411 nan 8.290 nan 0.000 0.439 182 T N 2.914 117.644 114.554 0.293 0.000 2.829 182 T HA 0.459 4.808 4.350 -0.002 0.000 0.280 182 T C -0.879 174.034 174.700 0.354 0.000 0.999 182 T CA -0.461 61.832 62.100 0.323 0.000 0.983 182 T CB 1.243 70.220 68.868 0.182 0.000 0.968 182 T HN 0.381 nan 8.240 nan 0.000 0.446 183 F N 2.819 122.912 119.950 0.239 0.000 2.456 183 F HA 0.310 4.836 4.527 -0.002 0.000 0.358 183 F C 0.929 176.727 175.800 -0.003 0.000 1.095 183 F CA -1.033 56.975 58.000 0.014 0.000 1.216 183 F CB 0.298 39.306 39.000 0.013 0.000 1.125 183 F HN 0.609 nan 8.300 nan 0.000 0.549 184 N N 2.623 121.000 118.700 -0.539 0.000 2.322 184 N HA 0.183 4.922 4.740 -0.002 0.000 0.194 184 N C 0.433 175.500 175.510 -0.739 0.000 1.126 184 N CA -0.142 52.610 53.050 -0.496 0.000 0.845 184 N CB 0.340 38.656 38.487 -0.284 0.000 0.976 184 N HN 0.697 nan 8.380 nan 0.000 0.475 185 G N -0.406 107.454 108.800 -1.566 0.000 2.667 185 G HA2 0.277 4.236 3.960 -0.002 0.000 0.310 185 G HA3 0.277 4.236 3.960 -0.002 0.000 0.310 185 G C 0.550 175.134 174.900 -0.526 0.000 1.259 185 G CA -0.515 43.988 45.100 -0.994 0.000 1.019 185 G HN 0.124 nan 8.290 nan 0.000 0.496 186 S N -1.410 114.199 115.700 -0.152 0.000 2.503 186 S HA 0.062 4.531 4.470 -0.002 0.000 0.215 186 S C 1.150 175.823 174.600 0.122 0.000 1.003 186 S CA -0.268 57.928 58.200 -0.007 0.000 0.910 186 S CB -0.132 63.059 63.200 -0.016 0.000 0.790 186 S HN 0.814 nan 8.310 nan 0.000 0.514 187 R N 1.540 122.166 120.500 0.209 0.000 2.694 187 R HA 0.612 4.951 4.340 -0.002 0.000 0.268 187 R C 0.013 176.451 176.300 0.230 0.000 1.061 187 R CA -0.078 56.142 56.100 0.200 0.000 1.133 187 R CB 0.166 30.573 30.300 0.178 0.000 1.020 187 R HN 0.103 nan 8.270 nan 0.000 0.475 188 A N 3.806 126.694 122.820 0.113 0.000 2.488 188 A HA 0.253 4.572 4.320 -0.002 0.000 0.249 188 A C -0.094 177.483 177.584 -0.012 0.000 1.083 188 A CA -0.484 51.597 52.037 0.074 0.000 0.768 188 A CB 0.011 19.039 19.000 0.046 0.000 1.017 188 A HN 0.769 nan 8.150 nan 0.000 0.496 189 I N 1.392 121.926 120.570 -0.059 0.000 2.530 189 I HA 0.323 4.493 4.170 -0.002 0.000 0.297 189 I C 0.291 176.375 176.117 -0.054 0.000 1.011 189 I CA -0.594 60.577 61.300 -0.215 0.000 1.107 189 I CB 1.446 39.066 38.000 -0.634 0.000 1.285 189 I HN 0.836 nan 8.210 nan 0.000 0.436 190 E N 7.057 127.230 120.200 -0.044 0.000 2.344 190 E HA 0.170 4.519 4.350 -0.002 0.000 0.270 190 E C -1.125 175.536 176.600 0.102 0.000 1.021 190 E CA -0.457 55.957 56.400 0.023 0.000 0.887 190 E CB 0.752 30.458 29.700 0.010 0.000 0.997 190 E HN 0.373 nan 8.360 nan 0.000 0.429 191 I N 7.208 127.830 120.570 0.086 0.000 2.339 191 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 191 I C -1.919 174.229 176.117 0.052 0.000 0.994 191 I CA -2.717 58.628 61.300 0.075 0.000 1.191 191 I CB 0.648 38.656 38.000 0.013 0.000 1.343 191 I HN 0.454 nan 8.210 nan 0.000 0.458 192 P HA 0.108 nan 4.420 nan 0.000 0.269 192 P C 0.302 177.645 177.300 0.071 0.000 1.209 192 P CA -0.034 63.105 63.100 0.065 0.000 0.776 192 P CB 0.860 32.617 31.700 0.094 0.000 0.876 193 G N 2.990 111.822 108.800 0.054 0.000 2.683 193 G HA2 0.288 4.247 3.960 -0.002 0.000 0.260 193 G HA3 0.288 4.247 3.960 -0.002 0.000 0.260 193 G C -2.446 172.482 174.900 0.048 0.000 1.238 193 G CA -1.100 44.027 45.100 0.045 0.000 0.934 193 G HN 0.361 nan 8.290 nan 0.000 0.534 194 P HA 0.115 nan 4.420 nan 0.000 0.265 194 P C -0.222 176.847 177.300 -0.386 0.000 1.193 194 P CA 0.690 63.630 63.100 -0.268 0.000 0.765 194 P CB 0.466 32.081 31.700 -0.142 0.000 0.823 195 H N 0.619 119.176 119.070 -0.854 0.000 3.054 195 H HA 0.531 5.086 4.556 -0.001 0.000 0.271 195 H C -1.520 172.872 175.328 -1.559 0.000 1.551 195 H CA -0.753 54.707 56.048 -0.979 0.000 1.196 195 H CB 0.371 29.844 29.762 -0.481 0.000 1.867 195 H HN 0.197 nan 8.280 nan 0.000 0.637 196 F N -0.509 119.087 119.950 -0.589 0.000 2.599 196 F HA 0.545 5.071 4.527 -0.001 0.000 0.311 196 F C -0.586 174.885 175.800 -0.548 0.000 1.076 196 F CA -1.051 56.515 58.000 -0.723 0.000 0.937 196 F CB 2.572 41.003 39.000 -0.948 0.000 1.282 196 F HN 0.276 nan 8.300 nan 0.000 0.460 197 V N 1.326 121.083 119.914 -0.262 0.000 2.380 197 V HA 0.326 4.446 4.120 -0.002 0.000 0.286 197 V C -0.436 175.510 176.094 -0.247 0.000 1.015 197 V CA -0.801 61.354 62.300 -0.242 0.000 0.834 197 V CB 1.442 33.174 31.823 -0.153 0.000 1.009 197 V HN 0.832 nan 8.190 nan 0.000 0.428 198 T N 6.812 121.141 114.554 -0.375 0.000 2.870 198 T HA 0.500 4.849 4.350 -0.002 0.000 0.300 198 T C -0.059 174.401 174.700 -0.399 0.000 0.989 198 T CA 0.435 62.273 62.100 -0.436 0.000 1.139 198 T CB 0.177 68.575 68.868 -0.783 0.000 0.920 198 T HN 0.416 nan 8.240 nan 0.000 0.537 199 I N 4.431 124.864 120.570 -0.229 0.000 2.447 199 I HA 0.444 4.614 4.170 -0.002 0.000 0.287 199 I C -0.444 175.613 176.117 -0.101 0.000 1.023 199 I CA -0.786 60.427 61.300 -0.145 0.000 1.083 199 I CB 1.519 39.446 38.000 -0.122 0.000 1.245 199 I HN 0.473 nan 8.210 nan 0.000 0.434 200 I N 5.214 125.748 120.570 -0.060 0.000 2.406 200 I HA 0.494 4.663 4.170 -0.002 0.000 0.290 200 I C -0.455 175.636 176.117 -0.043 0.000 0.999 200 I CA -0.373 60.905 61.300 -0.036 0.000 1.124 200 I CB 2.007 40.011 38.000 0.008 0.000 1.289 200 I HN 0.441 nan 8.210 nan 0.000 0.441 201 T N 4.637 119.170 114.554 -0.035 0.000 2.876 201 T HA 0.540 4.889 4.350 -0.002 0.000 0.289 201 T C -0.714 173.981 174.700 -0.008 0.000 1.014 201 T CA -0.916 61.169 62.100 -0.026 0.000 0.986 201 T CB 2.340 71.213 68.868 0.007 0.000 1.021 201 T HN 0.515 nan 8.240 nan 0.000 0.458 202 K N 1.863 122.254 120.400 -0.015 0.000 2.535 202 K HA 0.458 4.777 4.320 -0.002 0.000 0.250 202 K C -1.260 175.335 176.600 -0.008 0.000 0.948 202 K CA -0.534 55.751 56.287 -0.003 0.000 0.796 202 K CB 1.981 34.472 32.500 -0.014 0.000 1.216 202 K HN 0.562 nan 8.250 nan 0.000 0.432 203 Q N 3.843 123.648 119.800 0.009 0.000 2.309 203 Q HA 0.497 4.836 4.340 -0.002 0.000 0.264 203 Q C -1.397 174.580 176.000 -0.037 0.000 1.008 203 Q CA -0.859 54.937 55.803 -0.012 0.000 0.853 203 Q CB 1.750 30.508 28.738 0.033 0.000 1.314 203 Q HN 0.688 nan 8.270 nan 0.000 0.448 204 M N 2.965 122.517 119.600 -0.080 0.000 2.267 204 M HA 0.410 4.889 4.480 -0.002 0.000 0.289 204 M C -1.371 174.851 176.300 -0.130 0.000 1.043 204 M CA -0.649 54.604 55.300 -0.078 0.000 0.928 204 M CB 1.806 34.373 32.600 -0.056 0.000 1.613 204 M HN 0.615 nan 8.290 nan 0.000 0.450 205 R N 2.832 123.262 120.500 -0.117 0.000 2.401 205 R HA 0.135 4.474 4.340 -0.002 0.000 0.299 205 R C -0.791 175.457 176.300 -0.088 0.000 1.064 205 R CA 0.203 56.220 56.100 -0.138 0.000 1.000 205 R CB 0.542 30.787 30.300 -0.092 0.000 0.973 205 R HN 0.613 nan 8.270 nan 0.000 0.438 206 D N 1.624 121.975 120.400 -0.082 0.000 2.385 206 D HA 0.170 4.810 4.640 -0.002 0.000 0.254 206 D C -0.546 175.726 176.300 -0.047 0.000 1.053 206 D CA -0.333 53.642 54.000 -0.042 0.000 0.992 206 D CB 1.628 42.427 40.800 -0.002 0.000 1.145 206 D HN 0.476 nan 8.370 nan 0.000 0.523 207 T N 1.323 115.834 114.554 -0.072 0.000 2.849 207 T HA 0.220 4.569 4.350 -0.002 0.000 0.289 207 T C -0.345 174.255 174.700 -0.165 0.000 1.010 207 T CA 0.406 62.446 62.100 -0.099 0.000 1.161 207 T CB 0.029 68.832 68.868 -0.108 0.000 0.989 207 T HN 0.192 nan 8.240 nan 0.000 0.523 208 S N 2.432 118.079 115.700 -0.088 0.000 2.619 208 S HA 0.266 4.735 4.470 -0.002 0.000 0.280 208 S C 0.434 175.036 174.600 0.003 0.000 1.150 208 S CA -0.941 57.246 58.200 -0.021 0.000 0.978 208 S CB 2.344 65.602 63.200 0.096 0.000 1.041 208 S HN 0.784 nan 8.310 nan 0.000 0.485 209 D N 1.880 122.288 120.400 0.013 0.000 2.454 209 D HA 0.165 4.804 4.640 -0.002 0.000 0.247 209 D C 1.060 177.392 176.300 0.053 0.000 1.143 209 D CA 0.824 54.837 54.000 0.022 0.000 0.972 209 D CB 0.321 41.127 40.800 0.009 0.000 1.070 209 D HN 0.406 nan 8.370 nan 0.000 0.433 210 K N -0.449 119.995 120.400 0.073 0.000 2.354 210 K HA 0.176 4.495 4.320 -0.002 0.000 0.194 210 K C 0.361 177.023 176.600 0.104 0.000 1.045 210 K CA 0.006 56.339 56.287 0.076 0.000 1.026 210 K CB 1.218 33.756 32.500 0.062 0.000 0.866 210 K HN 0.072 nan 8.250 nan 0.000 0.530 211 R N 1.460 122.052 120.500 0.154 0.000 2.589 211 R HA 0.250 4.589 4.340 -0.002 0.000 0.293 211 R C -0.972 175.465 176.300 0.229 0.000 0.963 211 R CA -0.881 55.319 56.100 0.167 0.000 0.905 211 R CB 1.037 31.416 30.300 0.131 0.000 1.144 211 R HN -0.108 nan 8.270 nan 0.000 0.459 212 D N 1.932 122.456 120.400 0.206 0.000 2.424 212 D HA 0.087 4.726 4.640 -0.002 0.000 0.244 212 D C -0.260 176.095 176.300 0.091 0.000 1.134 212 D CA 0.690 54.827 54.000 0.229 0.000 0.881 212 D CB 0.515 41.603 40.800 0.481 0.000 1.191 212 D HN 0.277 nan 8.370 nan 0.000 0.445 213 H N 0.924 119.943 119.070 -0.085 0.000 2.727 213 H HA 0.416 4.971 4.556 -0.002 0.000 0.330 213 H C -0.994 174.135 175.328 -0.333 0.000 0.986 213 H CA -0.667 55.292 56.048 -0.149 0.000 1.251 213 H CB 1.270 30.991 29.762 -0.069 0.000 1.493 213 H HN 0.028 nan 8.280 nan 0.000 0.515 214 V N 3.135 122.780 119.914 -0.449 0.000 2.531 214 V HA 0.137 4.257 4.120 -0.002 0.000 0.301 214 V C 0.160 176.072 176.094 -0.302 0.000 1.034 214 V CA -0.768 61.200 62.300 -0.553 0.000 0.865 214 V CB 2.023 33.116 31.823 -1.217 0.000 0.995 214 V HN 0.809 nan 8.190 nan 0.000 0.424 215 C N 4.736 123.923 119.300 -0.188 0.000 2.365 215 C HA 0.756 5.215 4.460 -0.002 0.000 0.351 215 C C -0.220 174.677 174.990 -0.155 0.000 1.240 215 C CA -0.030 58.886 59.018 -0.169 0.000 2.062 215 C CB 0.813 28.490 27.740 -0.106 0.000 2.387 215 C HN 1.041 nan 8.230 nan 0.000 0.537 216 Q N 4.534 124.246 119.800 -0.147 0.000 2.305 216 Q HA 0.496 4.835 4.340 -0.002 0.000 0.271 216 Q C -1.078 174.862 176.000 -0.101 0.000 1.046 216 Q CA -0.521 55.232 55.803 -0.082 0.000 0.798 216 Q CB 1.436 30.166 28.738 -0.013 0.000 1.286 216 Q HN 0.917 nan 8.270 nan 0.000 0.435 217 R N 2.330 122.769 120.500 -0.102 0.000 2.664 217 R HA 0.469 4.808 4.340 -0.002 0.000 0.286 217 R C -1.376 174.805 176.300 -0.199 0.000 0.967 217 R CA -0.309 55.704 56.100 -0.147 0.000 0.933 217 R CB 1.773 32.016 30.300 -0.095 0.000 1.146 217 R HN 0.747 nan 8.270 nan 0.000 0.468 218 E N 2.960 122.937 120.200 -0.373 0.000 2.278 218 E HA 0.256 4.605 4.350 -0.002 0.000 0.272 218 E C -1.681 174.728 176.600 -0.319 0.000 0.890 218 E CA -0.759 55.416 56.400 -0.376 0.000 0.770 218 E CB 2.191 31.560 29.700 -0.552 0.000 1.212 218 E HN 0.322 nan 8.360 nan 0.000 0.415 219 V N 2.736 122.596 119.914 -0.091 0.000 2.407 219 V HA 0.772 4.891 4.120 -0.002 0.000 0.278 219 V C -0.271 175.894 176.094 0.118 0.000 1.037 219 V CA -0.259 62.081 62.300 0.067 0.000 0.900 219 V CB 1.149 33.049 31.823 0.128 0.000 0.983 219 V HN 0.738 nan 8.190 nan 0.000 0.459 220 A N 5.717 128.678 122.820 0.234 0.000 2.408 220 A HA 0.891 5.210 4.320 -0.002 0.000 0.295 220 A C -1.378 176.365 177.584 0.266 0.000 1.040 220 A CA -0.529 51.602 52.037 0.156 0.000 0.707 220 A CB 1.288 20.408 19.000 0.199 0.000 1.235 220 A HN 1.055 nan 8.150 nan 0.000 0.418 221 Y N -0.526 119.798 120.300 0.039 0.000 2.544 221 Y HA 0.821 5.370 4.550 -0.002 0.000 0.342 221 Y C -0.072 175.760 175.900 -0.113 0.000 1.062 221 Y CA -1.213 56.876 58.100 -0.019 0.000 1.023 221 Y CB 0.957 39.414 38.460 -0.005 0.000 1.308 221 Y HN 0.964 nan 8.280 nan 0.000 0.457 222 A N 2.296 124.962 122.820 -0.258 0.000 2.316 222 A HA 0.774 5.093 4.320 -0.002 0.000 0.284 222 A C -0.819 176.702 177.584 -0.105 0.000 1.115 222 A CA -0.113 51.644 52.037 -0.467 0.000 0.812 222 A CB -0.130 18.062 19.000 -1.347 0.000 1.064 222 A HN 1.124 nan 8.150 nan 0.000 0.489 223 H N -1.109 117.903 119.070 -0.096 0.000 2.990 223 H HA 0.792 5.347 4.556 -0.002 0.000 0.343 223 H C -0.410 174.984 175.328 0.111 0.000 1.270 223 H CA -0.224 55.824 56.048 0.000 0.000 1.118 223 H CB 1.066 30.853 29.762 0.041 0.000 1.861 223 H HN 0.633 nan 8.280 nan 0.000 0.544 224 S N 0.100 115.919 115.700 0.199 0.000 2.759 224 S HA 0.750 5.219 4.470 -0.002 0.000 0.310 224 S C -1.002 173.808 174.600 0.350 0.000 1.123 224 S CA -0.805 57.527 58.200 0.221 0.000 0.959 224 S CB 1.758 65.008 63.200 0.084 0.000 1.172 224 S HN 0.582 nan 8.310 nan 0.000 0.539 225 V N 2.556 122.671 119.914 0.334 0.000 2.445 225 V HA 0.455 4.574 4.120 -0.002 0.000 0.283 225 V C -2.362 173.828 176.094 0.160 0.000 1.014 225 V CA -1.063 61.370 62.300 0.222 0.000 0.852 225 V CB 0.955 32.891 31.823 0.189 0.000 1.021 225 V HN 0.934 nan 8.190 nan 0.000 0.435 226 P HA 0.564 nan 4.420 nan 0.000 0.278 226 P C -0.178 177.160 177.300 0.064 0.000 1.266 226 P CA -0.772 62.372 63.100 0.075 0.000 0.807 226 P CB 1.086 32.819 31.700 0.054 0.000 1.094 227 R N -0.149 120.383 120.500 0.054 0.000 2.822 227 R HA 0.323 4.662 4.340 -0.002 0.000 0.277 227 R C 0.736 177.059 176.300 0.037 0.000 1.102 227 R CA -0.208 55.921 56.100 0.048 0.000 1.207 227 R CB -0.244 30.082 30.300 0.044 0.000 1.139 227 R HN 0.498 nan 8.270 nan 0.000 0.557 228 I N -2.900 117.690 120.570 0.033 0.000 2.924 228 I HA 0.430 4.599 4.170 -0.002 0.000 0.316 228 I C 0.017 176.147 176.117 0.022 0.000 1.014 228 I CA -0.817 60.498 61.300 0.025 0.000 1.106 228 I CB 1.969 39.982 38.000 0.022 0.000 1.311 228 I HN 0.524 nan 8.210 nan 0.000 0.502 229 T N 0.220 114.785 114.554 0.018 0.000 3.499 229 T HA 0.024 4.373 4.350 -0.002 0.000 0.227 229 T C 0.875 175.583 174.700 0.013 0.000 0.946 229 T CA 0.140 62.249 62.100 0.016 0.000 1.368 229 T CB -0.368 68.508 68.868 0.014 0.000 1.227 229 T HN 0.624 nan 8.240 nan 0.000 0.398 230 S N 1.230 116.936 115.700 0.011 0.000 2.533 230 S HA 0.450 4.919 4.470 -0.002 0.000 0.282 230 S C 0.843 175.449 174.600 0.010 0.000 1.304 230 S CA -0.169 58.037 58.200 0.010 0.000 1.063 230 S CB 0.482 63.686 63.200 0.008 0.000 0.881 230 S HN 0.552 nan 8.310 nan 0.000 0.493 231 A N 5.233 128.058 122.820 0.010 0.000 2.387 231 A HA 0.429 4.748 4.320 -0.002 0.000 0.234 231 A C 0.579 178.168 177.584 0.008 0.000 1.253 231 A CA -0.167 51.876 52.037 0.010 0.000 0.894 231 A CB -0.025 18.982 19.000 0.011 0.000 0.963 231 A HN 0.817 nan 8.150 nan 0.000 0.508 232 I N 0.369 120.944 120.570 0.007 0.000 2.956 232 I HA 0.442 4.611 4.170 -0.002 0.000 0.311 232 I C 0.607 176.727 176.117 0.005 0.000 1.436 232 I CA 0.134 61.438 61.300 0.006 0.000 0.872 232 I CB 0.099 38.102 38.000 0.005 0.000 2.099 232 I HN 0.355 nan 8.210 nan 0.000 0.624 233 G N 0.000 108.803 108.800 0.005 0.000 5.446 233 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 233 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 233 G CA 0.000 45.103 45.100 0.005 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925