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 2wis_1_A 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 AHSVPRIT 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 0.000 176.611 176.600 0.018 0.000 1.382 2 E CA 0.000 56.406 56.400 0.009 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 G N 1.375 110.192 108.800 0.028 0.000 3.105 3 G HA2 0.791 4.750 3.960 -0.002 0.000 0.277 3 G HA3 0.791 4.750 3.960 -0.002 0.000 0.277 3 G C 0.433 175.373 174.900 0.066 0.000 1.375 3 G CA 0.207 45.337 45.100 0.050 0.000 0.962 3 G HN 0.921 nan 8.290 nan 0.000 0.541 4 G N -0.084 108.775 108.800 0.099 0.000 2.566 4 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.280 4 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.280 4 G C -1.197 173.829 174.900 0.209 0.000 1.225 4 G CA 0.595 45.755 45.100 0.099 0.000 0.966 4 G HN 0.712 nan 8.290 nan 0.000 0.560 5 P HA 0.157 nan 4.420 nan 0.000 0.228 5 P C 1.898 179.337 177.300 0.231 0.000 1.151 5 P CA 2.296 65.513 63.100 0.194 0.000 0.770 5 P CB -0.247 31.506 31.700 0.090 0.000 0.786 6 A N -0.508 122.394 122.820 0.136 0.000 2.019 6 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 6 A C 1.801 179.405 177.584 0.033 0.000 1.164 6 A CA 1.273 53.352 52.037 0.071 0.000 0.644 6 A CB -1.377 17.644 19.000 0.036 0.000 0.805 6 A HN 0.078 nan 8.150 nan 0.000 0.449 7 L N -1.908 119.328 121.223 0.021 0.000 2.376 7 L HA 0.081 4.420 4.340 -0.002 0.000 0.219 7 L C 1.185 177.852 176.870 -0.338 0.000 1.133 7 L CA 1.293 56.014 54.840 -0.199 0.000 0.816 7 L CB -1.249 40.604 42.059 -0.344 0.000 0.933 7 L HN 0.463 nan 8.230 nan 0.000 0.449 8 F N -1.744 118.209 119.950 0.005 0.000 2.653 8 F HA 0.159 4.686 4.527 -0.001 0.000 0.304 8 F C 1.840 177.807 175.800 0.278 0.000 1.092 8 F CA -0.156 57.930 58.000 0.143 0.000 1.279 8 F CB 0.022 39.085 39.000 0.104 0.000 1.044 8 F HN -0.018 nan 8.300 nan 0.000 0.564 9 Q N 0.771 120.678 119.800 0.178 0.000 2.515 9 Q HA 0.032 4.371 4.340 -0.002 0.000 0.214 9 Q C 0.649 176.474 176.000 -0.292 0.000 0.971 9 Q CA 0.247 55.973 55.803 -0.127 0.000 0.952 9 Q CB -0.349 28.287 28.738 -0.170 0.000 0.999 9 Q HN 0.410 nan 8.270 nan 0.000 0.524 10 S N -1.126 114.557 115.700 -0.030 0.000 2.726 10 S HA 0.457 4.926 4.470 -0.002 0.000 0.308 10 S C -0.304 174.388 174.600 0.155 0.000 1.115 10 S CA -1.044 57.145 58.200 -0.018 0.000 0.965 10 S CB 1.962 65.144 63.200 -0.029 0.000 1.145 10 S HN -0.104 nan 8.310 nan 0.000 0.532 11 D N 0.763 121.234 120.400 0.119 0.000 2.362 11 D HA 0.480 5.119 4.640 -0.002 0.000 0.242 11 D C -0.293 176.106 176.300 0.166 0.000 1.132 11 D CA 0.426 54.529 54.000 0.171 0.000 0.907 11 D CB 0.621 41.483 40.800 0.103 0.000 1.195 11 D HN 0.516 nan 8.370 nan 0.000 0.429 12 M N 0.214 119.931 119.600 0.196 0.000 2.520 12 M HA 0.226 4.705 4.480 -0.002 0.000 0.283 12 M C -0.148 176.225 176.300 0.123 0.000 1.237 12 M CA -0.743 54.654 55.300 0.161 0.000 0.885 12 M CB 2.608 35.368 32.600 0.267 0.000 1.727 12 M HN 0.343 nan 8.290 nan 0.000 0.468 13 T N -0.980 113.657 114.554 0.138 0.000 2.938 13 T HA 0.941 5.290 4.350 -0.002 0.000 0.285 13 T C -0.788 174.109 174.700 0.327 0.000 1.028 13 T CA -0.605 61.570 62.100 0.126 0.000 1.005 13 T CB 1.686 70.569 68.868 0.026 0.000 1.157 13 T HN 0.629 nan 8.240 nan 0.000 0.550 14 F N -1.900 118.148 119.950 0.165 0.000 2.693 14 F HA 0.873 5.399 4.527 -0.001 0.000 0.309 14 F C -1.319 174.565 175.800 0.140 0.000 1.129 14 F CA -1.331 56.804 58.000 0.224 0.000 0.948 14 F CB 1.668 40.958 39.000 0.483 0.000 1.315 14 F HN 0.811 nan 8.300 nan 0.000 0.447 15 K N 2.313 122.867 120.400 0.257 0.000 2.468 15 K HA 0.772 5.091 4.320 -0.002 0.000 0.252 15 K C -1.961 174.607 176.600 -0.054 0.000 0.932 15 K CA -0.457 55.800 56.287 -0.051 0.000 0.794 15 K CB 1.900 34.292 32.500 -0.180 0.000 1.241 15 K HN 0.785 nan 8.250 nan 0.000 0.428 16 I N 4.180 124.623 120.570 -0.212 0.000 2.498 16 I HA 0.433 4.602 4.170 -0.002 0.000 0.290 16 I C -1.110 174.785 176.117 -0.370 0.000 1.032 16 I CA -0.886 60.344 61.300 -0.116 0.000 1.073 16 I CB 1.377 39.483 38.000 0.177 0.000 1.251 16 I HN 0.466 nan 8.210 nan 0.000 0.426 17 F N 6.384 126.396 119.950 0.103 0.000 2.434 17 F HA 0.517 5.043 4.527 -0.001 0.000 0.355 17 F C -0.030 175.785 175.800 0.025 0.000 1.115 17 F CA -0.548 57.490 58.000 0.062 0.000 1.010 17 F CB 1.172 40.197 39.000 0.042 0.000 1.234 17 F HN 0.178 nan 8.300 nan 0.000 0.439 18 I N 2.647 123.332 120.570 0.192 0.000 2.328 18 I HA 0.187 4.356 4.170 -0.002 0.000 0.287 18 I C -0.533 175.599 176.117 0.025 0.000 1.012 18 I CA -0.462 60.889 61.300 0.086 0.000 1.195 18 I CB 1.263 39.322 38.000 0.099 0.000 1.350 18 I HN 0.461 nan 8.210 nan 0.000 0.464 19 D N 5.563 125.935 120.400 -0.047 0.000 2.347 19 D HA 0.548 5.187 4.640 -0.002 0.000 0.235 19 D C 0.065 176.184 176.300 -0.303 0.000 1.149 19 D CA -0.063 53.852 54.000 -0.141 0.000 0.850 19 D CB 0.911 41.658 40.800 -0.088 0.000 1.061 19 D HN 0.634 nan 8.370 nan 0.000 0.487 20 G N 2.706 111.108 108.800 -0.664 0.000 2.818 20 G HA2 0.674 4.633 3.960 -0.002 0.000 0.286 20 G HA3 0.674 4.633 3.960 -0.002 0.000 0.286 20 G C -1.270 172.965 174.900 -1.108 0.000 1.364 20 G CA -0.920 43.534 45.100 -1.076 0.000 0.938 20 G HN 0.543 nan 8.290 nan 0.000 0.490 21 E N -2.268 117.488 120.200 -0.740 0.000 2.375 21 E HA 0.520 4.870 4.350 -0.002 0.000 0.280 21 E C -1.893 174.742 176.600 0.059 0.000 0.972 21 E CA -1.019 55.227 56.400 -0.256 0.000 0.782 21 E CB 2.031 31.650 29.700 -0.135 0.000 1.229 21 E HN 0.933 nan 8.360 nan 0.000 0.439 22 V N 3.289 123.298 119.914 0.158 0.000 2.445 22 V HA 0.396 4.515 4.120 -0.002 0.000 0.283 22 V C -0.961 175.178 176.094 0.075 0.000 1.014 22 V CA -0.497 61.868 62.300 0.108 0.000 0.852 22 V CB 0.448 32.282 31.823 0.018 0.000 1.021 22 V HN 0.771 nan 8.190 nan 0.000 0.435 23 N N 4.948 123.709 118.700 0.103 0.000 2.727 23 N HA -0.186 4.553 4.740 -0.002 0.000 0.249 23 N C 1.032 176.575 175.510 0.056 0.000 1.048 23 N CA 1.990 55.093 53.050 0.088 0.000 0.714 23 N CB -1.332 37.209 38.487 0.090 0.000 0.959 23 N HN 1.679 nan 8.380 nan 0.000 0.544 24 G N -1.029 107.799 108.800 0.047 0.000 2.493 24 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.206 24 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.206 24 G C -0.220 174.697 174.900 0.028 0.000 1.109 24 G CA 0.028 45.146 45.100 0.030 0.000 0.689 24 G HN 0.453 nan 8.290 nan 0.000 0.516 25 Q N 2.599 122.427 119.800 0.046 0.000 2.283 25 Q HA 0.289 4.628 4.340 -0.002 0.000 0.269 25 Q C 0.100 176.160 176.000 0.100 0.000 1.187 25 Q CA 0.329 56.171 55.803 0.065 0.000 0.922 25 Q CB 0.381 29.158 28.738 0.065 0.000 1.323 25 Q HN 0.423 nan 8.270 nan 0.000 0.432 26 K N 3.206 123.630 120.400 0.041 0.000 2.326 26 K HA 0.283 4.602 4.320 -0.002 0.000 0.275 26 K C -0.232 176.417 176.600 0.082 0.000 1.018 26 K CA 0.124 56.395 56.287 -0.026 0.000 0.962 26 K CB 0.366 32.839 32.500 -0.044 0.000 0.953 26 K HN 0.423 nan 8.250 nan 0.000 0.475 27 F N -2.239 117.682 119.950 -0.048 0.000 2.641 27 F HA 0.409 4.935 4.527 -0.002 0.000 0.308 27 F C -0.974 174.803 175.800 -0.038 0.000 1.105 27 F CA -0.947 57.019 58.000 -0.056 0.000 0.964 27 F CB 1.424 40.361 39.000 -0.106 0.000 1.294 27 F HN 0.195 nan 8.300 nan 0.000 0.442 28 T N 4.515 119.184 114.554 0.192 0.000 2.856 28 T HA 0.709 5.058 4.350 -0.002 0.000 0.283 28 T C -0.917 173.914 174.700 0.218 0.000 1.008 28 T CA -0.551 61.635 62.100 0.143 0.000 0.997 28 T CB 1.688 70.609 68.868 0.088 0.000 0.992 28 T HN 0.508 nan 8.240 nan 0.000 0.454 29 I N 2.686 123.386 120.570 0.217 0.000 2.498 29 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 29 I C -0.614 175.627 176.117 0.206 0.000 1.032 29 I CA -0.966 60.462 61.300 0.214 0.000 1.073 29 I CB 2.021 40.151 38.000 0.216 0.000 1.251 29 I HN 0.349 nan 8.210 nan 0.000 0.426 30 V N 5.713 125.734 119.914 0.179 0.000 2.289 30 V HA 0.532 4.652 4.120 -0.002 0.000 0.272 30 V C 0.502 176.636 176.094 0.066 0.000 1.026 30 V CA -0.577 61.804 62.300 0.135 0.000 0.807 30 V CB 1.245 33.189 31.823 0.202 0.000 1.044 30 V HN 0.854 nan 8.190 nan 0.000 0.443 31 A N 4.246 127.099 122.820 0.055 0.000 2.293 31 A HA 0.844 5.163 4.320 -0.002 0.000 0.302 31 A C -0.365 177.204 177.584 -0.025 0.000 1.119 31 A CA -0.383 51.700 52.037 0.077 0.000 0.823 31 A CB 0.722 19.833 19.000 0.186 0.000 1.097 31 A HN 0.924 nan 8.150 nan 0.000 0.491 32 D N -0.901 119.465 120.400 -0.056 0.000 2.753 32 D HA 0.696 5.335 4.640 -0.002 0.000 0.224 32 D C -0.296 175.780 176.300 -0.372 0.000 1.213 32 D CA 0.017 53.868 54.000 -0.249 0.000 0.833 32 D CB 1.469 42.181 40.800 -0.147 0.000 1.607 32 D HN 0.878 nan 8.370 nan 0.000 0.463 33 G N -0.683 107.560 108.800 -0.929 0.000 2.550 33 G HA2 0.613 4.572 3.960 -0.002 0.000 0.293 33 G HA3 0.613 4.572 3.960 -0.002 0.000 0.293 33 G C -1.396 173.161 174.900 -0.571 0.000 1.402 33 G CA -0.615 44.069 45.100 -0.692 0.000 0.784 33 G HN 1.053 nan 8.290 nan 0.000 0.482 34 S N -1.606 114.068 115.700 -0.044 0.000 2.632 34 S HA 0.882 5.351 4.470 -0.002 0.000 0.289 34 S C -0.649 174.025 174.600 0.122 0.000 1.115 34 S CA -0.327 57.913 58.200 0.067 0.000 0.889 34 S CB 1.975 65.207 63.200 0.054 0.000 1.116 34 S HN 1.594 nan 8.310 nan 0.000 0.486 35 S N 0.594 116.244 115.700 -0.083 0.000 2.546 35 S HA 0.690 5.159 4.470 -0.002 0.000 0.274 35 S C -1.928 172.753 174.600 0.135 0.000 1.121 35 S CA -0.817 57.318 58.200 -0.108 0.000 0.887 35 S CB 1.093 63.763 63.200 -0.884 0.000 1.094 35 S HN 0.937 nan 8.310 nan 0.000 0.474 36 K N 2.993 123.493 120.400 0.166 0.000 2.376 36 K HA 0.388 4.708 4.320 -0.002 0.000 0.257 36 K C -0.676 175.840 176.600 -0.139 0.000 0.939 36 K CA -0.685 55.647 56.287 0.076 0.000 0.809 36 K CB 0.627 33.169 32.500 0.071 0.000 1.121 36 K HN 0.544 nan 8.250 nan 0.000 0.425 37 F N 5.587 125.280 119.950 -0.428 0.000 2.604 37 F HA -0.021 4.505 4.527 -0.001 0.000 0.390 37 F C -1.158 174.512 175.800 -0.217 0.000 1.053 37 F CA -0.927 56.759 58.000 -0.523 0.000 1.256 37 F CB 0.560 39.411 39.000 -0.248 0.000 0.996 37 F HN 0.529 nan 8.300 nan 0.000 0.564 38 P HA 0.094 nan 4.420 nan 0.000 0.253 38 P C -0.675 176.390 177.300 -0.392 0.000 1.459 38 P CA 0.261 62.637 63.100 -1.206 0.000 0.908 38 P CB -0.544 30.559 31.700 -0.995 0.000 1.470 39 H N -1.192 117.867 119.070 -0.017 0.000 1.454 39 H HA -0.118 4.437 4.556 -0.002 0.000 0.091 39 H C 1.431 176.837 175.328 0.130 0.000 2.041 39 H CA 1.054 57.163 56.048 0.101 0.000 1.900 39 H CB -1.790 28.100 29.762 0.213 0.000 2.256 39 H HN 0.300 nan 8.280 nan 0.000 0.961 40 G N -0.676 108.357 108.800 0.388 0.000 2.213 40 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.236 40 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.236 40 G C -0.439 174.679 174.900 0.364 0.000 0.991 40 G CA 0.459 45.770 45.100 0.351 0.000 0.629 40 G HN 0.902 nan 8.290 nan 0.000 0.517 41 D N -0.066 120.564 120.400 0.384 0.000 2.890 41 D HA 0.616 5.255 4.640 -0.002 0.000 0.233 41 D C -0.485 176.059 176.300 0.406 0.000 1.306 41 D CA -0.309 53.870 54.000 0.299 0.000 0.929 41 D CB 1.204 42.093 40.800 0.150 0.000 1.512 41 D HN 0.595 nan 8.370 nan 0.000 0.568 42 F N 0.787 120.783 119.950 0.078 0.000 2.693 42 F HA 0.569 5.095 4.527 -0.002 0.000 0.309 42 F C -1.266 174.578 175.800 0.072 0.000 1.129 42 F CA -1.064 56.978 58.000 0.070 0.000 0.948 42 F CB 1.146 40.176 39.000 0.050 0.000 1.315 42 F HN -0.060 nan 8.300 nan 0.000 0.447 43 N N 0.796 119.571 118.700 0.124 0.000 2.384 43 N HA 0.675 5.414 4.740 -0.002 0.000 0.301 43 N C -1.713 173.808 175.510 0.019 0.000 1.133 43 N CA -0.694 52.323 53.050 -0.055 0.000 0.853 43 N CB 2.645 41.061 38.487 -0.119 0.000 1.241 43 N HN 0.683 nan 8.380 nan 0.000 0.502 44 V N 1.688 121.529 119.914 -0.121 0.000 2.709 44 V HA 0.356 4.475 4.120 -0.002 0.000 0.308 44 V C -1.233 174.678 176.094 -0.305 0.000 1.062 44 V CA -0.640 61.637 62.300 -0.038 0.000 0.901 44 V CB 1.443 33.456 31.823 0.317 0.000 1.003 44 V HN 0.662 nan 8.190 nan 0.000 0.425 45 H N 5.658 124.741 119.070 0.022 0.000 2.623 45 H HA 0.629 5.184 4.556 -0.001 0.000 0.299 45 H C 0.067 175.389 175.328 -0.009 0.000 1.052 45 H CA 0.027 56.071 56.048 -0.007 0.000 1.231 45 H CB 1.628 31.384 29.762 -0.011 0.000 1.389 45 H HN 0.796 nan 8.280 nan 0.000 0.469 46 A N 4.039 126.881 122.820 0.037 0.000 2.260 46 A HA 0.507 4.826 4.320 -0.002 0.000 0.314 46 A C -0.226 177.333 177.584 -0.042 0.000 1.257 46 A CA -0.607 51.464 52.037 0.057 0.000 0.871 46 A CB 0.602 19.678 19.000 0.127 0.000 1.166 46 A HN 0.441 nan 8.150 nan 0.000 0.522 47 V N 2.560 122.491 119.914 0.028 0.000 2.444 47 V HA 0.232 4.351 4.120 -0.002 0.000 0.294 47 V C 0.038 176.194 176.094 0.104 0.000 1.022 47 V CA -0.814 61.425 62.300 -0.103 0.000 0.850 47 V CB 1.239 32.927 31.823 -0.226 0.000 0.992 47 V HN 1.009 nan 8.190 nan 0.000 0.426 48 C N 4.903 124.314 119.300 0.184 0.000 2.576 48 C HA 0.295 4.754 4.460 -0.002 0.000 0.401 48 C C 1.593 176.648 174.990 0.108 0.000 1.314 48 C CA -0.229 58.900 59.018 0.186 0.000 1.855 48 C CB -0.126 27.739 27.740 0.208 0.000 2.537 48 C HN 0.937 nan 8.230 nan 0.000 0.578 49 E N 2.020 122.289 120.200 0.116 0.000 2.489 49 E HA 0.001 4.350 4.350 -0.002 0.000 0.193 49 E C 1.734 178.386 176.600 0.086 0.000 1.057 49 E CA 0.647 57.104 56.400 0.095 0.000 0.866 49 E CB 0.086 29.847 29.700 0.102 0.000 0.916 49 E HN 0.944 nan 8.360 nan 0.000 0.500 50 T N -3.151 111.459 114.554 0.094 0.000 3.214 50 T HA 0.471 4.820 4.350 -0.002 0.000 0.264 50 T C 1.194 175.935 174.700 0.068 0.000 1.012 50 T CA 0.324 62.472 62.100 0.080 0.000 0.901 50 T CB 0.595 69.522 68.868 0.097 0.000 1.070 50 T HN 0.153 nan 8.240 nan 0.000 0.561 51 G N 2.172 111.017 108.800 0.075 0.000 4.269 51 G HA2 -0.273 3.687 3.960 -0.002 0.000 0.290 51 G HA3 -0.273 3.687 3.960 -0.002 0.000 0.290 51 G C -0.134 174.814 174.900 0.080 0.000 1.570 51 G CA 0.074 45.218 45.100 0.074 0.000 1.072 51 G HN 0.764 nan 8.290 nan 0.000 0.681 52 K N 1.862 122.290 120.400 0.047 0.000 2.253 52 K HA 0.473 4.792 4.320 -0.002 0.000 0.277 52 K C 0.303 176.863 176.600 -0.066 0.000 1.053 52 K CA -0.694 55.608 56.287 0.025 0.000 0.892 52 K CB 0.586 33.094 32.500 0.013 0.000 1.102 52 K HN 0.445 nan 8.250 nan 0.000 0.469 53 L N 7.538 128.681 121.223 -0.134 0.000 2.584 53 L HA 0.033 4.372 4.340 -0.002 0.000 0.272 53 L C -1.639 174.998 176.870 -0.390 0.000 1.195 53 L CA -0.563 53.986 54.840 -0.486 0.000 0.920 53 L CB 0.825 42.334 42.059 -0.916 0.000 1.173 53 L HN 0.532 nan 8.230 nan 0.000 0.489 54 P HA 0.062 nan 4.420 nan 0.000 0.249 54 P C -0.294 176.831 177.300 -0.292 0.000 1.229 54 P CA 0.498 63.442 63.100 -0.259 0.000 0.788 54 P CB 0.259 31.859 31.700 -0.167 0.000 1.072 55 M N -4.742 114.602 119.600 -0.426 0.000 2.779 55 M HA 0.551 5.030 4.480 -0.002 0.000 0.277 55 M C -0.213 175.841 176.300 -0.410 0.000 1.284 55 M CA -1.175 53.884 55.300 -0.403 0.000 0.801 55 M CB 1.511 33.811 32.600 -0.500 0.000 1.712 55 M HN -0.446 nan 8.290 nan 0.000 0.453 56 S N -0.659 114.840 115.700 -0.336 0.000 2.558 56 S HA 0.053 4.522 4.470 -0.002 0.000 0.287 56 S C -0.137 174.285 174.600 -0.296 0.000 1.321 56 S CA 0.170 58.222 58.200 -0.246 0.000 1.048 56 S CB 0.200 63.258 63.200 -0.238 0.000 0.844 56 S HN 0.713 nan 8.310 nan 0.000 0.512 57 W N 2.896 124.081 121.300 -0.193 0.000 2.905 57 W HA 0.190 4.848 4.660 -0.002 0.000 0.251 57 W C 2.050 178.490 176.519 -0.132 0.000 1.305 57 W CA -0.147 57.105 57.345 -0.154 0.000 1.465 57 W CB -0.037 29.363 29.460 -0.100 0.000 1.122 57 W HN 0.654 nan 8.180 nan 0.000 0.659 58 K N 0.626 121.026 120.400 -0.000 0.000 1.978 58 K HA -0.157 4.163 4.320 -0.002 0.000 0.214 58 K C -0.725 175.772 176.600 -0.170 0.000 1.049 58 K CA 1.638 57.860 56.287 -0.109 0.000 0.939 58 K CB -1.845 30.447 32.500 -0.347 0.000 0.721 58 K HN -0.070 nan 8.250 nan 0.000 0.441 59 P HA -0.062 nan 4.420 nan 0.000 0.236 59 P C 0.212 177.572 177.300 0.100 0.000 1.172 59 P CA 0.839 63.939 63.100 -0.000 0.000 0.759 59 P CB 0.030 31.704 31.700 -0.043 0.000 0.843 60 I N -1.562 119.001 120.570 -0.013 0.000 3.728 60 I HA -0.051 4.118 4.170 -0.002 0.000 0.307 60 I C 2.244 178.375 176.117 0.023 0.000 1.276 60 I CA 0.260 61.521 61.300 -0.066 0.000 1.285 60 I CB -2.041 35.911 38.000 -0.080 0.000 1.038 60 I HN 0.138 nan 8.210 nan 0.000 0.445 61 C N 1.985 121.383 119.300 0.164 0.000 2.385 61 C HA -0.240 4.219 4.460 -0.002 0.000 0.275 61 C C 2.849 177.975 174.990 0.226 0.000 1.207 61 C CA 1.488 60.641 59.018 0.226 0.000 1.760 61 C CB -2.060 25.866 27.740 0.310 0.000 2.051 61 C HN 0.640 nan 8.230 nan 0.000 0.467 62 H N 0.310 119.564 119.070 0.306 0.000 2.495 62 H HA 0.052 4.607 4.556 -0.001 0.000 0.287 62 H C 1.798 177.340 175.328 0.357 0.000 1.033 62 H CA 1.150 57.393 56.048 0.326 0.000 1.307 62 H CB -0.542 29.485 29.762 0.442 0.000 1.401 62 H HN 0.400 nan 8.280 nan 0.000 0.555 63 L N 1.912 123.109 121.223 -0.043 0.000 2.156 63 L HA 0.092 4.431 4.340 -0.002 0.000 0.208 63 L C 1.582 178.574 176.870 0.203 0.000 1.095 63 L CA 0.742 55.648 54.840 0.109 0.000 0.770 63 L CB -0.394 41.640 42.059 -0.041 0.000 0.914 63 L HN 0.372 nan 8.230 nan 0.000 0.439 69 P HA -0.118 nan 4.420 nan 0.000 0.220 69 P C 1.380 178.387 177.300 -0.489 0.000 1.148 69 P CA 0.899 63.674 63.100 -0.541 0.000 0.803 69 P CB -0.322 31.183 31.700 -0.325 0.000 0.782 70 F N -3.059 116.674 119.950 -0.361 0.000 2.546 70 F HA 0.098 4.625 4.527 -0.001 0.000 0.298 70 F C 1.278 176.681 175.800 -0.663 0.000 1.120 70 F CA 0.172 57.759 58.000 -0.689 0.000 1.456 70 F CB -1.724 36.697 39.000 -0.966 0.000 1.088 70 F HN -0.274 nan 8.300 nan 0.000 0.572 71 F N 1.658 121.413 119.950 -0.324 0.000 2.663 71 F HA 0.510 5.036 4.527 -0.002 0.000 0.299 71 F C 1.054 176.811 175.800 -0.071 0.000 1.143 71 F CA -1.477 56.277 58.000 -0.410 0.000 1.387 71 F CB -1.093 37.217 39.000 -1.151 0.000 1.019 71 F HN -0.010 nan 8.300 nan 0.000 0.523 72 A N 0.492 123.487 122.820 0.291 0.000 2.310 72 A HA 0.544 4.863 4.320 -0.002 0.000 0.299 72 A C 0.420 178.255 177.584 0.419 0.000 1.147 72 A CA -0.728 51.522 52.037 0.356 0.000 0.818 72 A CB 0.455 19.634 19.000 0.298 0.000 1.096 72 A HN 0.291 nan 8.150 nan 0.000 0.495 73 R N 1.608 122.301 120.500 0.322 0.000 2.288 73 R HA 0.288 4.627 4.340 -0.002 0.000 0.330 73 R C -1.615 174.800 176.300 0.192 0.000 1.069 73 R CA 0.133 56.390 56.100 0.261 0.000 0.941 73 R CB -0.016 30.386 30.300 0.170 0.000 0.998 73 R HN 0.680 nan 8.270 nan 0.000 0.452 74 Y N 5.884 126.195 120.300 0.018 0.000 2.330 74 Y HA 0.323 4.872 4.550 -0.001 0.000 0.336 74 Y C -1.437 174.461 175.900 -0.004 0.000 1.036 74 Y CA -2.151 55.900 58.100 -0.081 0.000 1.125 74 Y CB 1.155 39.452 38.460 -0.272 0.000 1.194 74 Y HN 0.602 nan 8.280 nan 0.000 0.469 75 P HA 0.096 nan 4.420 nan 0.000 0.275 75 P C -0.180 177.164 177.300 0.072 0.000 1.266 75 P CA -0.090 63.037 63.100 0.045 0.000 0.793 75 P CB 1.308 33.012 31.700 0.008 0.000 1.074 76 D N -0.022 120.412 120.400 0.058 0.000 2.178 76 D HA -0.055 4.584 4.640 -0.002 0.000 0.202 76 D C 2.057 178.386 176.300 0.048 0.000 0.974 76 D CA 1.537 55.574 54.000 0.062 0.000 0.841 76 D CB -0.592 40.239 40.800 0.051 0.000 0.953 76 D HN 0.588 nan 8.370 nan 0.000 0.478 77 G N -0.626 108.192 108.800 0.030 0.000 2.848 77 G HA2 0.098 4.057 3.960 -0.002 0.000 0.208 77 G HA3 0.098 4.057 3.960 -0.002 0.000 0.208 77 G C 0.385 175.288 174.900 0.005 0.000 1.152 77 G CA -0.019 45.092 45.100 0.019 0.000 0.789 77 G HN 0.215 nan 8.290 nan 0.000 0.531 78 I N 0.809 121.384 120.570 0.008 0.000 2.410 78 I HA 0.203 4.372 4.170 -0.002 0.000 0.286 78 I C 0.098 176.249 176.117 0.055 0.000 1.009 78 I CA -0.688 60.594 61.300 -0.030 0.000 1.111 78 I CB 2.078 39.974 38.000 -0.173 0.000 1.262 78 I HN -0.092 nan 8.210 nan 0.000 0.443 79 S N 4.827 120.536 115.700 0.015 0.000 2.525 79 S HA -0.036 4.433 4.470 -0.002 0.000 0.285 79 S C 0.134 174.716 174.600 -0.029 0.000 1.283 79 S CA -0.053 58.161 58.200 0.023 0.000 1.072 79 S CB -0.103 63.116 63.200 0.032 0.000 0.867 79 S HN 0.468 nan 8.310 nan 0.000 0.492 80 H N 6.457 125.379 119.070 -0.248 0.000 2.882 80 H HA 0.163 4.718 4.556 -0.001 0.000 0.258 80 H C 0.649 175.754 175.328 -0.373 0.000 1.579 80 H CA -0.805 54.850 56.048 -0.656 0.000 1.340 80 H CB -0.759 28.629 29.762 -0.624 0.000 1.645 80 H HN 0.830 nan 8.280 nan 0.000 0.541 81 F N 3.564 123.422 119.950 -0.154 0.000 2.063 81 F HA -0.334 4.193 4.527 -0.001 0.000 0.298 81 F C 2.156 177.880 175.800 -0.127 0.000 1.109 81 F CA 2.191 60.125 58.000 -0.111 0.000 1.212 81 F CB -0.126 38.845 39.000 -0.049 0.000 0.973 81 F HN 0.570 nan 8.300 nan 0.000 0.480 82 A N -0.245 122.590 122.820 0.026 0.000 1.917 82 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 82 A C 2.106 179.555 177.584 -0.225 0.000 1.182 82 A CA 2.099 54.079 52.037 -0.094 0.000 0.633 82 A CB -0.876 18.125 19.000 0.002 0.000 0.819 82 A HN 0.666 nan 8.150 nan 0.000 0.448 83 Q N -0.990 118.486 119.800 -0.541 0.000 2.137 83 Q HA -0.110 4.229 4.340 -0.002 0.000 0.198 83 Q C 1.798 177.709 176.000 -0.148 0.000 0.960 83 Q CA 1.040 56.529 55.803 -0.524 0.000 0.847 83 Q CB -0.123 27.979 28.738 -1.061 0.000 0.915 83 Q HN 0.606 nan 8.270 nan 0.000 0.448 84 E N 0.294 120.321 120.200 -0.288 0.000 2.265 84 E HA -0.162 4.187 4.350 -0.002 0.000 0.196 84 E C 1.903 178.252 176.600 -0.419 0.000 0.996 84 E CA 0.630 56.857 56.400 -0.289 0.000 0.832 84 E CB -0.284 29.228 29.700 -0.313 0.000 0.756 84 E HN 0.366 nan 8.360 nan 0.000 0.491 85 C N 0.522 119.486 119.300 -0.560 0.000 2.437 85 C HA -0.037 4.422 4.460 -0.002 0.000 0.283 85 C C 1.043 175.861 174.990 -0.287 0.000 1.424 85 C CA -0.124 58.558 59.018 -0.560 0.000 1.782 85 C CB -1.264 26.087 27.740 -0.648 0.000 1.833 85 C HN 0.075 nan 8.230 nan 0.000 0.532 86 F N 1.563 121.504 119.950 -0.016 0.000 2.377 86 F HA 0.318 4.844 4.527 -0.002 0.000 0.328 86 F C -0.718 175.104 175.800 0.037 0.000 1.094 86 F CA -2.240 55.786 58.000 0.043 0.000 1.093 86 F CB 0.162 39.195 39.000 0.056 0.000 1.214 86 F HN -0.084 nan 8.300 nan 0.000 0.518 87 P HA -0.127 nan 4.420 nan 0.000 0.219 87 P C 0.777 178.199 177.300 0.202 0.000 1.150 87 P CA 1.317 64.569 63.100 0.253 0.000 0.814 87 P CB 0.263 32.040 31.700 0.129 0.000 0.787 88 E N 0.233 120.514 120.200 0.135 0.000 2.187 88 E HA 0.025 4.374 4.350 -0.002 0.000 0.199 88 E C 1.379 177.943 176.600 -0.061 0.000 1.004 88 E CA 1.428 57.843 56.400 0.027 0.000 0.813 88 E CB -0.907 28.770 29.700 -0.039 0.000 0.736 88 E HN 0.400 nan 8.360 nan 0.000 0.468 89 G N -0.547 108.137 108.800 -0.193 0.000 2.685 89 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.387 89 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.387 89 G C -1.225 173.489 174.900 -0.309 0.000 1.324 89 G CA -0.441 44.391 45.100 -0.447 0.000 0.878 89 G HN 0.364 nan 8.290 nan 0.000 0.527 90 L N -0.659 120.460 121.223 -0.173 0.000 2.401 90 L HA 0.905 5.244 4.340 -0.002 0.000 0.266 90 L C 0.006 177.016 176.870 0.232 0.000 0.991 90 L CA -0.314 54.535 54.840 0.015 0.000 0.818 90 L CB 2.338 44.361 42.059 -0.058 0.000 1.321 90 L HN 0.991 nan 8.230 nan 0.000 0.413 91 S N 4.366 120.187 115.700 0.201 0.000 2.578 91 S HA 0.783 5.252 4.470 -0.002 0.000 0.301 91 S C -0.681 174.060 174.600 0.235 0.000 1.091 91 S CA -0.481 57.858 58.200 0.232 0.000 1.032 91 S CB 1.409 64.695 63.200 0.143 0.000 1.064 91 S HN 0.544 nan 8.310 nan 0.000 0.508 92 I N 2.062 122.770 120.570 0.231 0.000 2.533 92 I HA 0.385 4.555 4.170 -0.002 0.000 0.290 92 I C -1.326 174.848 176.117 0.095 0.000 1.056 92 I CA -0.737 60.621 61.300 0.098 0.000 1.057 92 I CB 2.108 40.061 38.000 -0.079 0.000 1.240 92 I HN 0.439 nan 8.210 nan 0.000 0.423 93 D N 6.221 126.653 120.400 0.053 0.000 2.391 93 D HA 0.459 5.098 4.640 -0.002 0.000 0.245 93 D C -0.650 175.585 176.300 -0.109 0.000 1.069 93 D CA -0.486 53.552 54.000 0.065 0.000 0.831 93 D CB 2.680 43.572 40.800 0.153 0.000 1.204 93 D HN 0.413 nan 8.370 nan 0.000 0.503 94 R N 1.016 121.411 120.500 -0.174 0.000 2.533 94 R HA 0.433 4.772 4.340 -0.002 0.000 0.288 94 R C -1.400 174.757 176.300 -0.240 0.000 1.039 94 R CA -0.401 55.531 56.100 -0.279 0.000 0.909 94 R CB 1.457 31.580 30.300 -0.296 0.000 1.195 94 R HN 0.294 nan 8.270 nan 0.000 0.438 95 T N 3.343 117.728 114.554 -0.282 0.000 2.823 95 T HA 0.468 4.817 4.350 -0.002 0.000 0.279 95 T C -0.914 173.631 174.700 -0.258 0.000 0.998 95 T CA -0.531 61.453 62.100 -0.194 0.000 0.994 95 T CB 1.683 70.468 68.868 -0.138 0.000 0.960 95 T HN 0.283 nan 8.240 nan 0.000 0.448 96 V N 3.236 123.059 119.914 -0.151 0.000 2.482 96 V HA 0.527 4.646 4.120 -0.002 0.000 0.295 96 V C -0.074 175.887 176.094 -0.220 0.000 1.026 96 V CA -1.036 61.139 62.300 -0.208 0.000 0.856 96 V CB 1.490 33.195 31.823 -0.197 0.000 1.001 96 V HN 0.773 nan 8.190 nan 0.000 0.424 97 R N 4.000 124.373 120.500 -0.212 0.000 2.255 97 R HA 0.599 4.938 4.340 -0.002 0.000 0.326 97 R C -1.546 174.661 176.300 -0.154 0.000 0.986 97 R CA -0.473 55.554 56.100 -0.122 0.000 0.847 97 R CB 0.785 31.055 30.300 -0.049 0.000 1.111 97 R HN 0.547 nan 8.270 nan 0.000 0.452 98 F N 2.838 122.846 119.950 0.096 0.000 2.410 98 F HA 0.222 4.748 4.527 -0.002 0.000 0.349 98 F C 0.550 176.408 175.800 0.097 0.000 1.117 98 F CA -0.535 57.549 58.000 0.139 0.000 1.104 98 F CB 1.387 40.467 39.000 0.132 0.000 1.122 98 F HN 0.404 nan 8.300 nan 0.000 0.483 99 E N 3.774 124.160 120.200 0.309 0.000 2.558 99 E HA -0.092 4.257 4.350 -0.002 0.000 0.255 99 E C -0.061 176.637 176.600 0.164 0.000 0.968 99 E CA 0.268 56.793 56.400 0.207 0.000 0.939 99 E CB -0.008 29.821 29.700 0.214 0.000 0.921 99 E HN 0.541 nan 8.360 nan 0.000 0.477 100 N N 2.662 121.420 118.700 0.097 0.000 2.735 100 N HA -0.183 4.556 4.740 -0.002 0.000 0.248 100 N C -0.881 174.662 175.510 0.054 0.000 1.083 100 N CA 1.330 54.419 53.050 0.065 0.000 0.703 100 N CB -0.671 37.856 38.487 0.066 0.000 1.005 100 N HN 0.586 nan 8.380 nan 0.000 0.550 101 D N -2.331 118.090 120.400 0.036 0.000 3.182 101 D HA 0.462 5.101 4.640 -0.002 0.000 0.352 101 D C 0.412 176.562 176.300 -0.250 0.000 1.421 101 D CA 0.230 54.202 54.000 -0.046 0.000 0.912 101 D CB 0.220 41.040 40.800 0.033 0.000 1.461 101 D HN 0.033 nan 8.370 nan 0.000 0.548 102 G N -0.886 107.414 108.800 -0.833 0.000 2.621 102 G HA2 0.511 4.470 3.960 -0.002 0.000 0.271 102 G HA3 0.511 4.470 3.960 -0.002 0.000 0.271 102 G C -0.766 173.649 174.900 -0.808 0.000 1.236 102 G CA 0.112 44.320 45.100 -1.488 0.000 0.958 102 G HN 0.249 nan 8.290 nan 0.000 0.512 103 T N 1.093 115.384 114.554 -0.438 0.000 2.847 103 T HA 0.376 4.725 4.350 -0.002 0.000 0.291 103 T C 0.043 174.911 174.700 0.280 0.000 0.998 103 T CA -0.242 61.879 62.100 0.035 0.000 0.967 103 T CB 1.199 70.063 68.868 -0.007 0.000 0.954 103 T HN 0.319 nan 8.240 nan 0.000 0.441 104 M N 3.185 123.035 119.600 0.416 0.000 2.135 104 M HA 0.223 4.702 4.480 -0.002 0.000 0.345 104 M C -0.017 176.387 176.300 0.173 0.000 1.340 104 M CA -0.114 55.413 55.300 0.379 0.000 1.162 104 M CB 0.360 33.259 32.600 0.498 0.000 1.570 104 M HN 0.457 nan 8.290 nan 0.000 0.454 105 T N 2.545 117.160 114.554 0.101 0.000 2.744 105 T HA 0.431 4.780 4.350 -0.002 0.000 0.291 105 T C -0.030 174.616 174.700 -0.089 0.000 0.957 105 T CA -0.583 61.499 62.100 -0.031 0.000 1.002 105 T CB 0.643 69.486 68.868 -0.041 0.000 0.919 105 T HN 0.727 nan 8.240 nan 0.000 0.468 106 S N 3.043 118.660 115.700 -0.139 0.000 2.566 106 S HA 0.682 5.151 4.470 -0.002 0.000 0.298 106 S C -1.191 173.254 174.600 -0.260 0.000 1.083 106 S CA -1.011 57.138 58.200 -0.086 0.000 0.978 106 S CB 1.174 64.501 63.200 0.212 0.000 1.073 106 S HN 0.757 nan 8.310 nan 0.000 0.491 107 H N 0.721 119.927 119.070 0.226 0.000 2.823 107 H HA 0.538 5.093 4.556 -0.001 0.000 0.332 107 H C -1.199 174.292 175.328 0.272 0.000 0.980 107 H CA -0.576 55.623 56.048 0.251 0.000 1.286 107 H CB 0.948 30.776 29.762 0.111 0.000 1.541 107 H HN 0.652 nan 8.280 nan 0.000 0.521 108 H N 0.781 119.939 119.070 0.147 0.000 2.492 108 H HA 0.472 5.027 4.556 -0.001 0.000 0.345 108 H C -0.043 175.282 175.328 -0.005 0.000 1.136 108 H CA -1.082 54.978 56.048 0.020 0.000 1.202 108 H CB 1.454 31.246 29.762 0.051 0.000 1.524 108 H HN 0.689 nan 8.280 nan 0.000 0.506 109 T N -0.407 114.132 114.554 -0.024 0.000 2.912 109 T HA 0.699 5.048 4.350 -0.002 0.000 0.288 109 T C -0.989 173.595 174.700 -0.193 0.000 1.030 109 T CA -0.848 61.256 62.100 0.007 0.000 1.020 109 T CB 1.234 70.131 68.868 0.049 0.000 1.056 109 T HN 0.432 nan 8.240 nan 0.000 0.480 110 Y N -0.382 120.051 120.300 0.222 0.000 2.477 110 Y HA 0.678 5.227 4.550 -0.002 0.000 0.347 110 Y C 0.112 176.171 175.900 0.265 0.000 0.981 110 Y CA -0.924 57.348 58.100 0.286 0.000 1.033 110 Y CB 2.433 41.150 38.460 0.428 0.000 1.245 110 Y HN 0.850 nan 8.280 nan 0.000 0.455 111 E N 2.795 123.243 120.200 0.414 0.000 2.308 111 E HA 0.422 4.771 4.350 -0.002 0.000 0.275 111 E C -1.819 174.906 176.600 0.209 0.000 0.890 111 E CA -0.738 55.850 56.400 0.314 0.000 0.754 111 E CB 1.941 31.752 29.700 0.185 0.000 1.207 111 E HN 0.661 nan 8.360 nan 0.000 0.426 112 L N 3.560 124.879 121.223 0.160 0.000 2.305 112 L HA 0.273 4.612 4.340 -0.002 0.000 0.281 112 L C -0.756 176.089 176.870 -0.043 0.000 1.085 112 L CA -0.108 54.675 54.840 -0.095 0.000 0.813 112 L CB 0.708 42.658 42.059 -0.183 0.000 1.157 112 L HN 0.572 nan 8.230 nan 0.000 0.436 113 D N 4.090 124.447 120.400 -0.072 0.000 2.863 113 D HA 0.160 4.799 4.640 -0.002 0.000 0.323 113 D C 0.352 176.614 176.300 -0.063 0.000 1.286 113 D CA -0.106 53.875 54.000 -0.033 0.000 0.921 113 D CB 0.501 41.306 40.800 0.008 0.000 1.024 113 D HN 0.514 nan 8.370 nan 0.000 0.505 114 D N -0.122 120.223 120.400 -0.091 0.000 4.473 114 D HA -0.237 4.402 4.640 -0.002 0.000 0.201 114 D C 1.183 177.382 176.300 -0.169 0.000 0.853 114 D CA 2.668 56.603 54.000 -0.108 0.000 1.930 114 D CB -0.709 40.052 40.800 -0.065 0.000 1.102 114 D HN 0.458 nan 8.370 nan 0.000 0.417 115 T N -1.377 113.099 114.554 -0.129 0.000 3.200 115 T HA 0.432 4.781 4.350 -0.002 0.000 0.284 115 T C 0.210 174.860 174.700 -0.084 0.000 1.009 115 T CA 0.166 62.182 62.100 -0.141 0.000 0.907 115 T CB -0.302 68.522 68.868 -0.073 0.000 1.120 115 T HN 0.446 nan 8.240 nan 0.000 0.534 116 C N 1.783 121.037 119.300 -0.078 0.000 2.408 116 C HA 0.809 5.268 4.460 -0.002 0.000 0.321 116 C C -0.373 174.597 174.990 -0.033 0.000 1.245 116 C CA -0.413 58.606 59.018 0.002 0.000 1.523 116 C CB 0.707 28.466 27.740 0.031 0.000 2.178 116 C HN 0.432 nan 8.230 nan 0.000 0.488 117 V N 6.867 126.808 119.914 0.046 0.000 2.370 117 V HA 0.382 4.501 4.120 -0.002 0.000 0.283 117 V C 0.103 176.317 176.094 0.199 0.000 1.023 117 V CA -0.364 61.924 62.300 -0.020 0.000 0.857 117 V CB 1.469 33.095 31.823 -0.327 0.000 0.985 117 V HN 0.727 nan 8.190 nan 0.000 0.443 118 V N 4.615 124.641 119.914 0.187 0.000 2.465 118 V HA 0.449 4.568 4.120 -0.002 0.000 0.279 118 V C 0.389 176.634 176.094 0.251 0.000 1.045 118 V CA 0.127 62.559 62.300 0.220 0.000 0.938 118 V CB 1.870 33.824 31.823 0.218 0.000 0.986 118 V HN 0.913 nan 8.190 nan 0.000 0.467 119 S N 6.873 122.690 115.700 0.194 0.000 2.478 119 S HA 0.638 5.107 4.470 -0.002 0.000 0.312 119 S C -0.566 174.066 174.600 0.053 0.000 1.094 119 S CA -0.917 57.301 58.200 0.031 0.000 1.081 119 S CB 0.741 64.033 63.200 0.153 0.000 1.007 119 S HN 0.726 nan 8.310 nan 0.000 0.475 120 R N 4.551 125.030 120.500 -0.034 0.000 2.388 120 R HA 0.560 4.899 4.340 -0.002 0.000 0.314 120 R C -1.097 175.180 176.300 -0.039 0.000 0.959 120 R CA -0.448 55.688 56.100 0.059 0.000 0.851 120 R CB 1.035 31.381 30.300 0.078 0.000 1.168 120 R HN 0.572 nan 8.270 nan 0.000 0.472 121 I N 2.210 122.755 120.570 -0.041 0.000 2.498 121 I HA 0.305 4.474 4.170 -0.002 0.000 0.290 121 I C 0.119 176.193 176.117 -0.072 0.000 1.032 121 I CA -0.803 60.409 61.300 -0.147 0.000 1.073 121 I CB 2.557 40.372 38.000 -0.308 0.000 1.251 121 I HN 0.556 nan 8.210 nan 0.000 0.426 122 T N 2.809 117.341 114.554 -0.035 0.000 2.888 122 T HA 0.736 5.085 4.350 -0.002 0.000 0.284 122 T C -0.654 174.031 174.700 -0.024 0.000 1.017 122 T CA -0.942 61.145 62.100 -0.022 0.000 1.022 122 T CB 2.288 71.181 68.868 0.042 0.000 1.013 122 T HN 0.405 nan 8.240 nan 0.000 0.465 123 V N 2.230 122.109 119.914 -0.058 0.000 2.653 123 V HA 0.445 4.564 4.120 -0.002 0.000 0.298 123 V C -1.870 174.211 176.094 -0.020 0.000 1.097 123 V CA -0.882 61.406 62.300 -0.021 0.000 0.908 123 V CB 1.841 33.673 31.823 0.015 0.000 1.024 123 V HN 0.948 nan 8.190 nan 0.000 0.435 124 N N 5.068 123.789 118.700 0.035 0.000 2.422 124 N HA 0.437 5.176 4.740 -0.002 0.000 0.266 124 N C -0.713 174.896 175.510 0.165 0.000 1.007 124 N CA -0.118 52.974 53.050 0.069 0.000 0.941 124 N CB 1.469 39.999 38.487 0.071 0.000 1.115 124 N HN 0.725 nan 8.380 nan 0.000 0.492 125 C N 2.330 121.752 119.300 0.203 0.000 2.223 125 C HA 0.447 4.906 4.460 -0.002 0.000 0.324 125 C C -0.047 175.221 174.990 0.463 0.000 1.196 125 C CA -0.891 58.363 59.018 0.393 0.000 1.628 125 C CB -0.596 27.206 27.740 0.104 0.000 2.229 125 C HN 0.556 nan 8.230 nan 0.000 0.486 126 D N 0.864 121.554 120.400 0.483 0.000 2.601 126 D HA 0.529 5.169 4.640 -0.002 0.000 0.230 126 D C 0.752 177.116 176.300 0.108 0.000 1.106 126 D CA 0.241 54.401 54.000 0.266 0.000 0.873 126 D CB 2.025 42.906 40.800 0.135 0.000 1.515 126 D HN 0.766 nan 8.370 nan 0.000 0.468 127 G N 0.701 109.551 108.800 0.084 0.000 2.155 127 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.257 127 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.257 127 G C 0.039 174.898 174.900 -0.069 0.000 0.983 127 G CA -0.130 44.959 45.100 -0.019 0.000 0.676 127 G HN 0.368 nan 8.290 nan 0.000 0.528 128 F N 1.532 121.502 119.950 0.033 0.000 2.495 128 F HA 0.309 4.835 4.527 -0.001 0.000 0.365 128 F C 1.342 177.140 175.800 -0.002 0.000 1.090 128 F CA -0.223 57.782 58.000 0.008 0.000 1.235 128 F CB 0.734 39.721 39.000 -0.022 0.000 1.119 128 F HN 0.059 nan 8.300 nan 0.000 0.562 129 Q N 5.822 125.708 119.800 0.143 0.000 2.244 129 Q HA -0.004 4.335 4.340 -0.002 0.000 0.276 129 Q C -1.625 174.422 176.000 0.079 0.000 1.122 129 Q CA -1.137 54.717 55.803 0.085 0.000 0.920 129 Q CB 0.384 29.157 28.738 0.058 0.000 1.186 129 Q HN 0.399 nan 8.270 nan 0.000 0.393 130 P HA -0.135 nan 4.420 nan 0.000 0.221 130 P C 0.280 177.592 177.300 0.020 0.000 1.145 130 P CA 1.267 64.390 63.100 0.038 0.000 0.795 130 P CB 0.439 32.157 31.700 0.030 0.000 0.775 131 D N -1.980 118.433 120.400 0.022 0.000 2.469 131 D HA 0.132 4.771 4.640 -0.002 0.000 0.213 131 D C 1.196 177.504 176.300 0.014 0.000 1.135 131 D CA 0.113 54.121 54.000 0.013 0.000 0.834 131 D CB 0.586 41.394 40.800 0.013 0.000 1.009 131 D HN 0.059 nan 8.370 nan 0.000 0.507 132 G N 1.640 110.454 108.800 0.024 0.000 2.653 132 G HA2 0.143 4.102 3.960 -0.002 0.000 0.265 132 G HA3 0.143 4.102 3.960 -0.002 0.000 0.265 132 G C -1.662 173.242 174.900 0.006 0.000 1.237 132 G CA -0.694 44.421 45.100 0.026 0.000 0.946 132 G HN -0.145 nan 8.290 nan 0.000 0.522 133 P HA -0.088 nan 4.420 nan 0.000 0.218 133 P C 1.687 178.949 177.300 -0.064 0.000 1.148 133 P CA 0.800 63.893 63.100 -0.013 0.000 0.822 133 P CB 0.134 31.841 31.700 0.013 0.000 0.784 134 I N -2.169 118.345 120.570 -0.093 0.000 2.277 134 I HA -0.172 3.997 4.170 -0.002 0.000 0.243 134 I C 1.996 177.990 176.117 -0.204 0.000 1.094 134 I CA 1.490 62.669 61.300 -0.202 0.000 1.393 134 I CB -0.823 37.005 38.000 -0.287 0.000 1.078 134 I HN -0.150 nan 8.210 nan 0.000 0.417 135 M N -0.477 119.038 119.600 -0.142 0.000 2.200 135 M HA 0.000 4.479 4.480 -0.002 0.000 0.265 135 M C 1.845 178.086 176.300 -0.097 0.000 1.066 135 M CA 1.426 56.644 55.300 -0.137 0.000 1.127 135 M CB -0.874 31.678 32.600 -0.079 0.000 1.379 135 M HN -0.059 nan 8.290 nan 0.000 0.420 136 R N 0.910 121.372 120.500 -0.064 0.000 2.328 136 R HA -0.042 4.297 4.340 -0.002 0.000 0.200 136 R C -0.140 176.132 176.300 -0.046 0.000 0.983 136 R CA 0.366 56.440 56.100 -0.043 0.000 1.062 136 R CB -0.910 29.377 30.300 -0.022 0.000 0.956 136 R HN 0.448 nan 8.270 nan 0.000 0.479 137 D N 0.963 121.320 120.400 -0.072 0.000 2.708 137 D HA -0.191 4.448 4.640 -0.002 0.000 0.236 137 D C 0.030 176.309 176.300 -0.035 0.000 1.146 137 D CA 0.858 54.821 54.000 -0.062 0.000 0.662 137 D CB -0.783 39.994 40.800 -0.038 0.000 1.059 137 D HN 0.346 nan 8.370 nan 0.000 0.428 138 Q N -0.800 118.979 119.800 -0.036 0.000 2.246 138 Q HA 0.205 4.544 4.340 -0.002 0.000 0.202 138 Q C -0.093 175.911 176.000 0.006 0.000 0.883 138 Q CA -0.103 55.694 55.803 -0.009 0.000 0.952 138 Q CB 0.468 29.205 28.738 -0.003 0.000 1.078 138 Q HN 0.362 nan 8.270 nan 0.000 0.493 139 L N 0.124 121.342 121.223 -0.009 0.000 2.265 139 L HA 0.133 4.472 4.340 -0.002 0.000 0.288 139 L C 0.989 177.894 176.870 0.058 0.000 1.058 139 L CA -0.158 54.699 54.840 0.029 0.000 0.809 139 L CB 0.676 42.712 42.059 -0.039 0.000 1.179 139 L HN -0.112 nan 8.230 nan 0.000 0.429 140 V N 0.028 119.994 119.914 0.087 0.000 2.326 140 V HA 0.216 4.335 4.120 -0.002 0.000 0.238 140 V C 0.194 176.351 176.094 0.106 0.000 1.038 140 V CA 1.047 63.393 62.300 0.078 0.000 1.032 140 V CB 0.255 32.113 31.823 0.059 0.000 0.675 140 V HN 0.739 nan 8.190 nan 0.000 0.467 141 D N 0.039 120.519 120.400 0.133 0.000 2.362 141 D HA 0.566 5.206 4.640 -0.002 0.000 0.247 141 D C -0.656 175.771 176.300 0.211 0.000 1.050 141 D CA -0.175 53.907 54.000 0.136 0.000 0.839 141 D CB 1.678 42.526 40.800 0.080 0.000 1.283 141 D HN 0.406 nan 8.370 nan 0.000 0.477 142 I N 2.785 123.485 120.570 0.217 0.000 2.363 142 I HA 0.116 4.285 4.170 -0.002 0.000 0.292 142 I C 0.271 176.382 176.117 -0.010 0.000 1.075 142 I CA -0.413 60.988 61.300 0.168 0.000 1.333 142 I CB 0.115 38.256 38.000 0.235 0.000 1.415 142 I HN 0.120 nan 8.210 nan 0.000 0.502 143 L N 8.542 129.696 121.223 -0.114 0.000 2.461 143 L HA 0.277 4.616 4.340 -0.002 0.000 0.272 143 L C -1.861 174.944 176.870 -0.108 0.000 1.197 143 L CA -1.631 53.153 54.840 -0.094 0.000 0.836 143 L CB -0.267 41.732 42.059 -0.101 0.000 1.105 143 L HN 0.374 nan 8.230 nan 0.000 0.477 144 P HA 0.262 nan 4.420 nan 0.000 0.276 144 P C -1.627 175.621 177.300 -0.086 0.000 1.252 144 P CA -0.505 62.550 63.100 -0.075 0.000 0.802 144 P CB 1.113 32.783 31.700 -0.050 0.000 1.035 145 N N -1.817 116.823 118.700 -0.101 0.000 2.708 145 N HA 0.226 4.965 4.740 -0.002 0.000 0.257 145 N C -1.206 174.245 175.510 -0.099 0.000 1.373 145 N CA -0.761 52.237 53.050 -0.085 0.000 0.843 145 N CB 0.870 39.298 38.487 -0.098 0.000 1.503 145 N HN 0.105 nan 8.380 nan 0.000 0.504 146 E N 0.807 120.980 120.200 -0.046 0.000 2.079 146 E HA 0.167 4.516 4.350 -0.002 0.000 0.252 146 E C -0.282 176.319 176.600 0.002 0.000 0.992 146 E CA -0.369 55.993 56.400 -0.062 0.000 0.829 146 E CB 0.380 30.024 29.700 -0.094 0.000 1.158 146 E HN 0.714 nan 8.360 nan 0.000 0.435 147 T N 0.585 115.085 114.554 -0.091 0.000 2.930 147 T HA 0.118 4.467 4.350 -0.002 0.000 0.306 147 T C 0.059 174.702 174.700 -0.094 0.000 1.045 147 T CA -0.229 61.815 62.100 -0.093 0.000 1.134 147 T CB 0.435 69.155 68.868 -0.247 0.000 0.961 147 T HN 0.237 nan 8.240 nan 0.000 0.545 148 H N 2.771 121.689 119.070 -0.254 0.000 2.488 148 H HA 0.469 5.024 4.556 -0.002 0.000 0.322 148 H C 0.177 175.043 175.328 -0.770 0.000 1.078 148 H CA -0.907 54.804 56.048 -0.563 0.000 1.260 148 H CB 0.905 30.447 29.762 -0.367 0.000 1.425 148 H HN 0.474 nan 8.280 nan 0.000 0.471 149 M N 3.864 122.830 119.600 -1.057 0.000 2.268 149 M HA 0.367 4.846 4.480 -0.002 0.000 0.344 149 M C -1.122 174.510 176.300 -1.114 0.000 1.106 149 M CA -0.405 54.336 55.300 -0.932 0.000 1.010 149 M CB 0.631 32.545 32.600 -1.144 0.000 1.649 149 M HN 0.432 nan 8.290 nan 0.000 0.443 150 F N 3.200 122.965 119.950 -0.310 0.000 2.565 150 F HA 0.566 5.092 4.527 -0.003 0.000 0.313 150 F C -1.995 173.714 175.800 -0.153 0.000 1.091 150 F CA -2.060 55.816 58.000 -0.206 0.000 0.915 150 F CB 1.453 40.369 39.000 -0.140 0.000 1.208 150 F HN 0.362 nan 8.300 nan 0.000 0.453 151 P HA -0.003 nan 4.420 nan 0.000 0.266 151 P C -0.932 176.426 177.300 0.098 0.000 1.195 151 P CA 0.415 63.531 63.100 0.026 0.000 0.768 151 P CB 0.571 32.290 31.700 0.032 0.000 0.838 152 H N 1.348 120.370 119.070 -0.081 0.000 2.651 152 H HA 0.468 5.023 4.556 -0.002 0.000 0.252 152 H C 0.533 175.836 175.328 -0.043 0.000 1.365 152 H CA 0.768 56.781 56.048 -0.059 0.000 1.539 152 H CB -0.178 29.543 29.762 -0.069 0.000 1.621 152 H HN 0.830 nan 8.280 nan 0.000 0.526 153 G N 3.443 112.148 108.800 -0.158 0.000 2.632 153 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.224 153 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.224 153 G C -1.649 173.232 174.900 -0.031 0.000 1.341 153 G CA -0.284 44.742 45.100 -0.122 0.000 0.880 153 G HN 0.470 nan 8.290 nan 0.000 0.566 154 P HA 0.095 nan 4.420 nan 0.000 0.240 154 P C 0.755 178.118 177.300 0.105 0.000 1.190 154 P CA 1.634 64.761 63.100 0.045 0.000 0.781 154 P CB 0.061 31.787 31.700 0.043 0.000 0.931 155 N N -0.785 117.996 118.700 0.135 0.000 2.167 155 N HA 0.281 5.020 4.740 -0.002 0.000 0.234 155 N C -0.340 175.376 175.510 0.342 0.000 1.312 155 N CA -0.415 52.799 53.050 0.274 0.000 0.861 155 N CB 0.624 39.272 38.487 0.269 0.000 1.217 155 N HN -0.035 nan 8.380 nan 0.000 0.504 156 A N -0.167 122.726 122.820 0.121 0.000 2.527 156 A HA 0.807 5.126 4.320 -0.002 0.000 0.293 156 A C -1.408 175.973 177.584 -0.338 0.000 1.117 156 A CA -0.591 51.435 52.037 -0.019 0.000 0.723 156 A CB 1.964 21.049 19.000 0.141 0.000 1.313 156 A HN -0.039 nan 8.150 nan 0.000 0.411 157 V N 0.666 120.275 119.914 -0.509 0.000 2.876 157 V HA 0.621 4.740 4.120 -0.002 0.000 0.312 157 V C -0.147 175.823 176.094 -0.207 0.000 1.085 157 V CA -0.681 61.377 62.300 -0.402 0.000 0.945 157 V CB 2.013 33.448 31.823 -0.646 0.000 1.017 157 V HN 0.939 nan 8.190 nan 0.000 0.428 158 R N 2.594 123.008 120.500 -0.143 0.000 2.445 158 R HA 0.551 4.890 4.340 -0.002 0.000 0.308 158 R C -0.753 175.516 176.300 -0.053 0.000 0.961 158 R CA -0.492 55.517 56.100 -0.151 0.000 0.862 158 R CB 1.427 31.594 30.300 -0.221 0.000 1.144 158 R HN 0.801 nan 8.270 nan 0.000 0.447 159 Q N 5.128 124.912 119.800 -0.025 0.000 2.348 159 Q HA 0.363 4.702 4.340 -0.002 0.000 0.265 159 Q C -1.463 174.626 176.000 0.149 0.000 0.998 159 Q CA -0.570 55.261 55.803 0.047 0.000 0.831 159 Q CB 1.235 30.060 28.738 0.145 0.000 1.251 159 Q HN 0.567 nan 8.270 nan 0.000 0.456 160 L N 2.676 123.957 121.223 0.096 0.000 2.334 160 L HA 0.958 5.297 4.340 -0.002 0.000 0.276 160 L C -0.700 176.111 176.870 -0.098 0.000 1.014 160 L CA -0.693 54.171 54.840 0.041 0.000 0.815 160 L CB 1.974 44.025 42.059 -0.014 0.000 1.268 160 L HN 0.763 nan 8.230 nan 0.000 0.428 161 A N 2.284 124.971 122.820 -0.221 0.000 2.604 161 A HA 0.753 5.072 4.320 -0.002 0.000 0.295 161 A C -1.675 175.562 177.584 -0.577 0.000 1.067 161 A CA -0.499 51.274 52.037 -0.439 0.000 0.683 161 A CB 1.055 19.717 19.000 -0.564 0.000 1.281 161 A HN 0.453 nan 8.150 nan 0.000 0.407 162 F N 1.507 121.364 119.950 -0.156 0.000 2.388 162 F HA 0.532 5.059 4.527 0.000 0.000 0.358 162 F C 0.501 176.155 175.800 -0.243 0.000 1.122 162 F CA -0.478 57.384 58.000 -0.230 0.000 1.056 162 F CB 1.407 40.272 39.000 -0.225 0.000 1.155 162 F HN 0.497 nan 8.300 nan 0.000 0.461 163 I N 1.094 121.590 120.570 -0.123 0.000 2.337 163 I HA 0.722 4.892 4.170 -0.002 0.000 0.285 163 I C 0.190 176.113 176.117 -0.323 0.000 1.041 163 I CA -0.480 60.669 61.300 -0.252 0.000 1.199 163 I CB 0.873 38.730 38.000 -0.239 0.000 1.370 163 I HN 0.599 nan 8.210 nan 0.000 0.470 164 G N 5.838 114.439 108.800 -0.331 0.000 2.372 164 G HA2 0.581 4.540 3.960 -0.002 0.000 0.283 164 G HA3 0.581 4.540 3.960 -0.002 0.000 0.283 164 G C -1.193 173.444 174.900 -0.438 0.000 1.177 164 G CA -0.368 44.586 45.100 -0.243 0.000 0.842 164 G HN 0.533 nan 8.290 nan 0.000 0.503 165 F N 0.809 120.844 119.950 0.142 0.000 2.493 165 F HA 0.365 4.892 4.527 -0.001 0.000 0.329 165 F C 0.981 176.833 175.800 0.086 0.000 1.126 165 F CA -0.846 57.226 58.000 0.121 0.000 0.937 165 F CB 2.182 41.273 39.000 0.151 0.000 1.146 165 F HN 0.483 nan 8.300 nan 0.000 0.442 166 T N -0.710 113.981 114.554 0.227 0.000 2.851 166 T HA 0.442 4.791 4.350 -0.002 0.000 0.298 166 T C 0.345 175.125 174.700 0.135 0.000 0.977 166 T CA -0.761 61.425 62.100 0.143 0.000 1.126 166 T CB 0.662 69.587 68.868 0.094 0.000 0.916 166 T HN 0.647 nan 8.240 nan 0.000 0.529 167 T N 0.288 114.904 114.554 0.102 0.000 2.862 167 T HA 0.621 4.970 4.350 -0.002 0.000 0.276 167 T C 1.815 176.547 174.700 0.052 0.000 0.974 167 T CA -0.578 61.566 62.100 0.075 0.000 0.966 167 T CB 0.789 69.697 68.868 0.066 0.000 1.072 167 T HN 0.690 nan 8.240 nan 0.000 0.538 168 A N 0.751 123.594 122.820 0.038 0.000 1.873 168 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 168 A C 1.904 179.504 177.584 0.028 0.000 1.193 168 A CA 1.894 53.948 52.037 0.028 0.000 0.629 168 A CB -1.265 17.747 19.000 0.020 0.000 0.826 168 A HN 0.933 nan 8.150 nan 0.000 0.447 169 D N -1.138 119.279 120.400 0.029 0.000 2.403 169 D HA 0.103 4.743 4.640 -0.002 0.000 0.227 169 D C 1.477 177.794 176.300 0.028 0.000 0.995 169 D CA 1.251 55.267 54.000 0.027 0.000 0.928 169 D CB -0.182 40.635 40.800 0.027 0.000 0.887 169 D HN 0.724 nan 8.370 nan 0.000 0.529 170 G N 0.209 109.029 108.800 0.033 0.000 2.253 170 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.251 170 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.251 170 G C 0.831 175.753 174.900 0.037 0.000 0.998 170 G CA 0.283 45.402 45.100 0.032 0.000 0.621 170 G HN 0.621 nan 8.290 nan 0.000 0.524 171 G N -0.274 108.550 108.800 0.041 0.000 2.525 171 G HA2 0.689 4.648 3.960 -0.002 0.000 0.276 171 G HA3 0.689 4.648 3.960 -0.002 0.000 0.276 171 G C -0.073 174.864 174.900 0.063 0.000 1.388 171 G CA 0.125 45.251 45.100 0.045 0.000 1.050 171 G HN 1.402 nan 8.290 nan 0.000 0.520 172 L N -2.626 118.638 121.223 0.068 0.000 2.385 172 L HA 0.747 5.086 4.340 -0.002 0.000 0.273 172 L C -0.321 176.624 176.870 0.125 0.000 0.990 172 L CA -1.122 53.774 54.840 0.093 0.000 0.821 172 L CB 2.096 44.191 42.059 0.060 0.000 1.279 172 L HN 0.477 nan 8.230 nan 0.000 0.412 173 M N 4.013 123.729 119.600 0.193 0.000 2.157 173 M HA 0.678 5.158 4.480 -0.002 0.000 0.354 173 M C -0.765 175.734 176.300 0.332 0.000 1.170 173 M CA -0.392 55.065 55.300 0.261 0.000 1.060 173 M CB 1.316 34.084 32.600 0.280 0.000 1.615 173 M HN 0.802 nan 8.290 nan 0.000 0.460 174 M N 4.657 124.425 119.600 0.280 0.000 2.180 174 M HA 0.678 5.157 4.480 -0.002 0.000 0.350 174 M C -0.367 176.050 176.300 0.194 0.000 1.125 174 M CA -0.146 55.260 55.300 0.176 0.000 1.031 174 M CB 1.424 34.054 32.600 0.051 0.000 1.623 174 M HN 0.792 nan 8.290 nan 0.000 0.451 175 G N 3.155 111.980 108.800 0.042 0.000 2.335 175 G HA2 0.453 4.412 3.960 -0.002 0.000 0.316 175 G HA3 0.453 4.412 3.960 -0.002 0.000 0.316 175 G C -1.381 173.387 174.900 -0.219 0.000 1.129 175 G CA -0.431 44.511 45.100 -0.263 0.000 0.899 175 G HN 0.809 nan 8.290 nan 0.000 0.448 176 H N 1.642 120.635 119.070 -0.128 0.000 2.761 176 H HA 0.278 4.833 4.556 -0.002 0.000 0.284 176 H C -0.905 174.360 175.328 -0.105 0.000 1.105 176 H CA -0.243 55.769 56.048 -0.061 0.000 1.352 176 H CB 0.910 30.658 29.762 -0.024 0.000 1.423 176 H HN 0.410 nan 8.280 nan 0.000 0.464 177 F N 3.301 123.122 119.950 -0.216 0.000 2.404 177 F HA 0.326 4.851 4.527 -0.002 0.000 0.354 177 F C -0.734 174.938 175.800 -0.213 0.000 1.122 177 F CA -0.821 57.032 58.000 -0.244 0.000 1.080 177 F CB 0.921 39.749 39.000 -0.286 0.000 1.131 177 F HN 0.405 nan 8.300 nan 0.000 0.471 178 D N 4.229 124.394 120.400 -0.393 0.000 2.575 178 D HA 0.243 4.882 4.640 -0.002 0.000 0.250 178 D C -1.587 174.436 176.300 -0.462 0.000 1.279 178 D CA -0.027 53.795 54.000 -0.297 0.000 0.925 178 D CB 1.727 42.411 40.800 -0.194 0.000 1.261 178 D HN 0.462 nan 8.370 nan 0.000 0.567 179 S N 3.178 118.640 115.700 -0.397 0.000 2.594 179 S HA 0.636 5.105 4.470 -0.002 0.000 0.296 179 S C -1.074 173.413 174.600 -0.189 0.000 1.124 179 S CA -0.774 57.208 58.200 -0.364 0.000 1.011 179 S CB 0.748 63.665 63.200 -0.471 0.000 1.016 179 S HN 0.185 nan 8.310 nan 0.000 0.485 180 K N 3.999 124.305 120.400 -0.157 0.000 2.339 180 K HA 0.499 4.818 4.320 -0.002 0.000 0.264 180 K C -0.547 176.046 176.600 -0.013 0.000 0.986 180 K CA -0.049 56.170 56.287 -0.113 0.000 0.866 180 K CB 1.398 33.837 32.500 -0.101 0.000 1.103 180 K HN 0.650 nan 8.250 nan 0.000 0.441 181 M N 2.716 122.328 119.600 0.021 0.000 2.101 181 M HA 0.311 4.790 4.480 -0.002 0.000 0.340 181 M C -0.664 175.804 176.300 0.280 0.000 1.057 181 M CA -0.438 54.956 55.300 0.156 0.000 0.984 181 M CB 1.491 34.211 32.600 0.201 0.000 1.560 181 M HN 0.460 nan 8.290 nan 0.000 0.435 182 T N 2.782 117.519 114.554 0.305 0.000 2.824 182 T HA 0.421 4.770 4.350 -0.002 0.000 0.282 182 T C -0.751 174.153 174.700 0.340 0.000 0.993 182 T CA -0.494 61.800 62.100 0.324 0.000 0.967 182 T CB 1.279 70.261 68.868 0.189 0.000 0.960 182 T HN 0.394 nan 8.240 nan 0.000 0.441 183 F N 4.808 124.888 119.950 0.216 0.000 2.506 183 F HA 0.224 4.750 4.527 -0.002 0.000 0.371 183 F C 0.787 176.590 175.800 0.004 0.000 1.078 183 F CA -1.651 56.350 58.000 0.002 0.000 1.195 183 F CB 0.302 39.284 39.000 -0.030 0.000 1.099 183 F HN 0.567 nan 8.300 nan 0.000 0.548 184 N N 5.051 123.480 118.700 -0.452 0.000 3.034 184 N HA 0.448 5.187 4.740 -0.002 0.000 0.265 184 N C -0.148 174.821 175.510 -0.900 0.000 1.166 184 N CA -0.268 52.480 53.050 -0.504 0.000 1.081 184 N CB 0.627 38.978 38.487 -0.226 0.000 1.378 184 N HN 0.716 nan 8.380 nan 0.000 0.520 185 G N -0.346 107.683 108.800 -1.286 0.000 2.677 185 G HA2 0.267 4.226 3.960 -0.002 0.000 0.291 185 G HA3 0.267 4.226 3.960 -0.002 0.000 0.291 185 G C 0.116 174.784 174.900 -0.386 0.000 1.435 185 G CA -0.563 43.957 45.100 -0.966 0.000 0.826 185 G HN 0.215 nan 8.290 nan 0.000 0.491 186 S N -0.612 115.022 115.700 -0.109 0.000 2.492 186 S HA 0.097 4.566 4.470 -0.002 0.000 0.218 186 S C 1.204 175.875 174.600 0.119 0.000 1.016 186 S CA 0.107 58.315 58.200 0.014 0.000 0.916 186 S CB -0.104 63.094 63.200 -0.003 0.000 0.791 186 S HN 0.781 nan 8.310 nan 0.000 0.513 187 R N 1.824 122.435 120.500 0.186 0.000 2.697 187 R HA 0.284 4.624 4.340 -0.002 0.000 0.265 187 R C 0.003 176.451 176.300 0.246 0.000 1.009 187 R CA 0.524 56.754 56.100 0.216 0.000 1.099 187 R CB -0.010 30.439 30.300 0.249 0.000 0.965 187 R HN 0.329 nan 8.270 nan 0.000 0.428 188 A N 5.415 128.303 122.820 0.114 0.000 2.440 188 A HA 0.345 4.664 4.320 -0.002 0.000 0.251 188 A C -0.036 177.532 177.584 -0.026 0.000 1.089 188 A CA -0.368 51.707 52.037 0.063 0.000 0.779 188 A CB 0.289 19.312 19.000 0.039 0.000 1.022 188 A HN 0.785 nan 8.150 nan 0.000 0.492 189 I N 1.294 121.831 120.570 -0.056 0.000 2.569 189 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 189 I C -0.112 175.979 176.117 -0.042 0.000 1.088 189 I CA -0.491 60.701 61.300 -0.179 0.000 1.047 189 I CB 1.714 39.396 38.000 -0.530 0.000 1.237 189 I HN 0.904 nan 8.210 nan 0.000 0.421 190 E N 6.996 127.173 120.200 -0.038 0.000 2.376 190 E HA 0.180 4.529 4.350 -0.002 0.000 0.266 190 E C -1.036 175.628 176.600 0.107 0.000 1.009 190 E CA -0.412 56.004 56.400 0.026 0.000 0.902 190 E CB 0.736 30.443 29.700 0.012 0.000 0.972 190 E HN 0.321 nan 8.360 nan 0.000 0.439 191 I N 7.127 127.753 120.570 0.092 0.000 2.321 191 I HA 0.260 4.429 4.170 -0.002 0.000 0.291 191 I C -1.934 174.220 176.117 0.062 0.000 0.998 191 I CA -2.867 58.484 61.300 0.085 0.000 1.227 191 I CB 0.419 38.436 38.000 0.028 0.000 1.368 191 I HN 0.468 nan 8.210 nan 0.000 0.466 192 P HA 0.184 nan 4.420 nan 0.000 0.271 192 P C 0.319 177.669 177.300 0.083 0.000 1.218 192 P CA -0.111 63.040 63.100 0.084 0.000 0.780 192 P CB 0.747 32.526 31.700 0.131 0.000 0.901 193 G N 2.662 111.505 108.800 0.071 0.000 2.716 193 G HA2 0.206 4.165 3.960 -0.002 0.000 0.251 193 G HA3 0.206 4.165 3.960 -0.002 0.000 0.251 193 G C -2.370 172.566 174.900 0.061 0.000 1.224 193 G CA -0.975 44.159 45.100 0.057 0.000 0.891 193 G HN 0.376 nan 8.290 nan 0.000 0.561 194 P HA 0.040 nan 4.420 nan 0.000 0.258 194 P C -0.136 176.947 177.300 -0.363 0.000 1.172 194 P CA 0.916 63.835 63.100 -0.301 0.000 0.762 194 P CB 0.189 31.793 31.700 -0.160 0.000 0.764 195 H N 1.430 120.065 119.070 -0.725 0.000 3.393 195 H HA 0.555 5.110 4.556 -0.002 0.000 0.302 195 H C -1.256 173.293 175.328 -1.298 0.000 1.650 195 H CA -0.751 54.833 56.048 -0.775 0.000 1.208 195 H CB 0.542 30.072 29.762 -0.387 0.000 1.770 195 H HN 0.154 nan 8.280 nan 0.000 0.662 196 F N -0.551 119.077 119.950 -0.536 0.000 2.599 196 F HA 0.532 5.058 4.527 -0.002 0.000 0.311 196 F C -0.576 174.901 175.800 -0.539 0.000 1.076 196 F CA -0.996 56.595 58.000 -0.682 0.000 0.937 196 F CB 2.594 41.056 39.000 -0.897 0.000 1.282 196 F HN 0.253 nan 8.300 nan 0.000 0.460 197 V N 1.327 121.079 119.914 -0.270 0.000 2.407 197 V HA 0.397 4.516 4.120 -0.002 0.000 0.291 197 V C -0.482 175.443 176.094 -0.282 0.000 1.018 197 V CA -0.738 61.399 62.300 -0.271 0.000 0.842 197 V CB 1.806 33.518 31.823 -0.185 0.000 0.996 197 V HN 0.811 nan 8.190 nan 0.000 0.426 198 T N 6.794 121.082 114.554 -0.443 0.000 2.794 198 T HA 0.611 4.960 4.350 -0.002 0.000 0.296 198 T C -0.187 174.276 174.700 -0.394 0.000 0.949 198 T CA 0.211 62.011 62.100 -0.499 0.000 1.101 198 T CB 0.379 68.651 68.868 -0.993 0.000 0.905 198 T HN 0.396 nan 8.240 nan 0.000 0.516 199 I N 3.893 124.324 120.570 -0.232 0.000 2.447 199 I HA 0.461 4.630 4.170 -0.002 0.000 0.287 199 I C -0.817 175.241 176.117 -0.098 0.000 1.023 199 I CA -0.902 60.313 61.300 -0.140 0.000 1.083 199 I CB 1.772 39.694 38.000 -0.129 0.000 1.245 199 I HN 0.494 nan 8.210 nan 0.000 0.434 200 I N 6.765 127.303 120.570 -0.052 0.000 2.466 200 I HA 0.374 4.543 4.170 -0.002 0.000 0.279 200 I C 0.026 176.128 176.117 -0.025 0.000 1.033 200 I CA 0.135 61.418 61.300 -0.029 0.000 1.123 200 I CB 1.395 39.395 38.000 0.001 0.000 1.237 200 I HN 0.575 nan 8.210 nan 0.000 0.460 201 T N 3.435 117.974 114.554 -0.023 0.000 2.875 201 T HA 0.523 4.872 4.350 -0.002 0.000 0.284 201 T C -0.386 174.318 174.700 0.006 0.000 0.995 201 T CA -0.739 61.352 62.100 -0.015 0.000 1.060 201 T CB 1.387 70.261 68.868 0.010 0.000 0.967 201 T HN 0.671 nan 8.240 nan 0.000 0.476 202 K N 2.208 122.604 120.400 -0.006 0.000 2.426 202 K HA 0.312 4.631 4.320 -0.002 0.000 0.254 202 K C -0.961 175.641 176.600 0.003 0.000 0.936 202 K CA -0.581 55.710 56.287 0.007 0.000 0.801 202 K CB 2.044 34.541 32.500 -0.004 0.000 1.139 202 K HN 0.787 nan 8.250 nan 0.000 0.424 203 Q N 3.852 123.666 119.800 0.024 0.000 2.282 203 Q HA 0.463 4.802 4.340 -0.002 0.000 0.260 203 Q C -1.156 174.831 176.000 -0.021 0.000 0.964 203 Q CA -0.542 55.266 55.803 0.008 0.000 0.880 203 Q CB 1.624 30.395 28.738 0.054 0.000 1.286 203 Q HN 0.558 nan 8.270 nan 0.000 0.445 204 M N 2.805 122.367 119.600 -0.063 0.000 2.386 204 M HA 0.378 4.857 4.480 -0.002 0.000 0.293 204 M C -0.640 175.577 176.300 -0.138 0.000 1.120 204 M CA -0.939 54.316 55.300 -0.075 0.000 0.909 204 M CB 1.823 34.392 32.600 -0.051 0.000 1.661 204 M HN 0.484 nan 8.290 nan 0.000 0.452 205 R N 1.352 121.773 120.500 -0.132 0.000 4.518 205 R HA 0.209 4.548 4.340 -0.002 0.000 0.243 205 R C -0.543 175.687 176.300 -0.117 0.000 1.720 205 R CA -0.412 55.578 56.100 -0.183 0.000 1.526 205 R CB -1.300 28.914 30.300 -0.143 0.000 1.425 205 R HN 0.551 nan 8.270 nan 0.000 0.787 206 D N 2.244 122.586 120.400 -0.096 0.000 2.777 206 D HA -0.153 4.486 4.640 -0.002 0.000 0.218 206 D C -0.034 176.242 176.300 -0.040 0.000 1.153 206 D CA 1.238 55.213 54.000 -0.043 0.000 0.846 206 D CB 0.762 41.567 40.800 0.007 0.000 1.209 206 D HN 0.572 nan 8.370 nan 0.000 0.517 207 T N 1.117 115.630 114.554 -0.068 0.000 2.466 207 T HA -0.055 4.294 4.350 -0.002 0.000 0.234 207 T C 0.096 174.734 174.700 -0.103 0.000 1.069 207 T CA -0.089 61.957 62.100 -0.089 0.000 1.271 207 T CB -0.294 68.508 68.868 -0.111 0.000 1.048 207 T HN 0.211 nan 8.240 nan 0.000 0.487 208 S N 4.165 119.840 115.700 -0.042 0.000 2.474 208 S HA 0.313 4.782 4.470 -0.002 0.000 0.276 208 S C 0.350 174.950 174.600 -0.000 0.000 1.227 208 S CA -0.717 57.486 58.200 0.005 0.000 1.050 208 S CB 1.235 64.447 63.200 0.020 0.000 0.939 208 S HN 0.937 nan 8.310 nan 0.000 0.490 209 D N 1.037 121.458 120.400 0.036 0.000 3.535 209 D HA 0.315 4.954 4.640 -0.002 0.000 0.189 209 D C 0.881 177.221 176.300 0.066 0.000 1.133 209 D CA -0.435 53.584 54.000 0.031 0.000 1.280 209 D CB 0.384 41.184 40.800 0.000 0.000 1.013 209 D HN 0.124 nan 8.370 nan 0.000 0.328 210 K N -0.022 120.425 120.400 0.078 0.000 2.486 210 K HA 0.203 4.522 4.320 -0.002 0.000 0.194 210 K C 0.056 176.716 176.600 0.099 0.000 1.033 210 K CA 0.438 56.771 56.287 0.076 0.000 1.004 210 K CB 0.072 32.611 32.500 0.065 0.000 0.798 210 K HN 0.215 nan 8.250 nan 0.000 0.495 211 R N 0.204 120.793 120.500 0.149 0.000 2.795 211 R HA 0.241 4.580 4.340 -0.002 0.000 0.275 211 R C -0.953 175.460 176.300 0.189 0.000 0.981 211 R CA -0.859 55.335 56.100 0.156 0.000 0.917 211 R CB 1.321 31.701 30.300 0.132 0.000 1.202 211 R HN -0.107 nan 8.270 nan 0.000 0.469 212 D N 2.070 122.576 120.400 0.177 0.000 2.363 212 D HA 0.033 4.672 4.640 -0.002 0.000 0.263 212 D C -0.489 175.834 176.300 0.038 0.000 1.258 212 D CA 0.712 54.837 54.000 0.207 0.000 0.907 212 D CB 0.408 41.508 40.800 0.500 0.000 1.107 212 D HN 0.274 nan 8.370 nan 0.000 0.495 213 H N 1.461 120.471 119.070 -0.100 0.000 2.459 213 H HA 0.449 5.004 4.556 -0.002 0.000 0.332 213 H C -0.492 174.604 175.328 -0.387 0.000 1.094 213 H CA -0.589 55.352 56.048 -0.177 0.000 1.224 213 H CB 1.779 31.488 29.762 -0.089 0.000 1.449 213 H HN 0.074 nan 8.280 nan 0.000 0.484 214 V N 3.059 122.721 119.914 -0.419 0.000 2.808 214 V HA 0.166 4.285 4.120 -0.002 0.000 0.308 214 V C -0.569 175.368 176.094 -0.262 0.000 1.099 214 V CA -0.593 61.371 62.300 -0.559 0.000 0.920 214 V CB 2.636 33.681 31.823 -1.296 0.000 1.014 214 V HN 0.832 nan 8.190 nan 0.000 0.425 215 C N 4.013 123.203 119.300 -0.183 0.000 2.455 215 C HA 0.791 5.250 4.460 -0.002 0.000 0.320 215 C C -0.504 174.418 174.990 -0.112 0.000 1.226 215 C CA -0.262 58.688 59.018 -0.113 0.000 1.569 215 C CB 1.359 29.073 27.740 -0.044 0.000 2.200 215 C HN 0.983 nan 8.230 nan 0.000 0.491 216 Q N 4.004 123.735 119.800 -0.115 0.000 2.289 216 Q HA 0.499 4.838 4.340 -0.002 0.000 0.270 216 Q C -1.131 174.796 176.000 -0.122 0.000 1.038 216 Q CA -0.511 55.242 55.803 -0.082 0.000 0.812 216 Q CB 1.505 30.225 28.738 -0.031 0.000 1.300 216 Q HN 0.835 nan 8.270 nan 0.000 0.427 217 R N 2.498 122.933 120.500 -0.110 0.000 2.460 217 R HA 0.380 4.719 4.340 -0.002 0.000 0.303 217 R C -1.368 174.828 176.300 -0.173 0.000 0.968 217 R CA -0.257 55.756 56.100 -0.145 0.000 0.889 217 R CB 1.583 31.834 30.300 -0.083 0.000 1.123 217 R HN 0.767 nan 8.270 nan 0.000 0.455 218 E N 3.891 123.908 120.200 -0.305 0.000 2.260 218 E HA 0.243 4.592 4.350 -0.002 0.000 0.266 218 E C -1.571 174.928 176.600 -0.167 0.000 0.887 218 E CA -0.733 55.504 56.400 -0.271 0.000 0.777 218 E CB 1.938 31.393 29.700 -0.409 0.000 1.205 218 E HN 0.293 nan 8.360 nan 0.000 0.414 219 V N 2.730 122.631 119.914 -0.022 0.000 2.481 219 V HA 0.817 4.936 4.120 -0.002 0.000 0.286 219 V C -0.177 175.986 176.094 0.116 0.000 1.042 219 V CA -0.168 62.190 62.300 0.097 0.000 0.928 219 V CB 1.190 33.084 31.823 0.120 0.000 0.986 219 V HN 0.789 nan 8.190 nan 0.000 0.462 220 A N 5.248 128.194 122.820 0.211 0.000 2.491 220 A HA 0.821 5.140 4.320 -0.002 0.000 0.293 220 A C -1.390 176.324 177.584 0.217 0.000 1.047 220 A CA -0.571 51.542 52.037 0.126 0.000 0.735 220 A CB 1.271 20.371 19.000 0.165 0.000 1.281 220 A HN 1.252 nan 8.150 nan 0.000 0.398 221 Y N -0.582 119.727 120.300 0.016 0.000 2.581 221 Y HA 0.857 5.406 4.550 -0.002 0.000 0.337 221 Y C -0.207 175.603 175.900 -0.150 0.000 1.108 221 Y CA -0.888 57.184 58.100 -0.047 0.000 1.033 221 Y CB 1.033 39.483 38.460 -0.016 0.000 1.318 221 Y HN 1.170 nan 8.280 nan 0.000 0.459 222 A N 2.035 124.710 122.820 -0.242 0.000 2.306 222 A HA 0.875 5.194 4.320 -0.002 0.000 0.330 222 A C -1.153 176.374 177.584 -0.095 0.000 1.146 222 A CA -0.248 51.495 52.037 -0.491 0.000 0.827 222 A CB 0.231 18.340 19.000 -1.484 0.000 1.178 222 A HN 1.234 nan 8.150 nan 0.000 0.490 223 H N -1.522 117.496 119.070 -0.086 0.000 3.014 223 H HA 0.723 5.277 4.556 -0.002 0.000 0.337 223 H C -0.542 174.852 175.328 0.110 0.000 1.320 223 H CA -0.283 55.773 56.048 0.014 0.000 1.128 223 H CB 0.519 30.327 29.762 0.076 0.000 1.862 223 H HN 0.456 nan 8.280 nan 0.000 0.536 224 S N -0.026 115.781 115.700 0.179 0.000 2.690 224 S HA 0.686 5.155 4.470 -0.002 0.000 0.285 224 S C -0.057 174.738 174.600 0.325 0.000 1.135 224 S CA -0.195 58.132 58.200 0.212 0.000 1.020 224 S CB 1.308 64.582 63.200 0.123 0.000 1.159 224 S HN 0.955 nan 8.310 nan 0.000 0.534 225 V N -2.003 118.052 119.914 0.235 0.000 3.141 225 V HA 0.707 4.826 4.120 -0.002 0.000 0.312 225 V C -2.951 173.200 176.094 0.095 0.000 1.157 225 V CA -2.346 60.037 62.300 0.138 0.000 1.041 225 V CB -0.345 31.518 31.823 0.066 0.000 1.071 225 V HN 0.657 nan 8.190 nan 0.000 0.441 226 P HA 0.475 nan 4.420 nan 0.000 0.270 226 P C -0.889 176.441 177.300 0.050 0.000 1.221 226 P CA -0.134 62.991 63.100 0.041 0.000 0.788 226 P CB 0.266 31.979 31.700 0.021 0.000 0.904 227 R N 0.368 120.893 120.500 0.041 0.000 2.854 227 R HA 0.631 4.970 4.340 -0.002 0.000 0.271 227 R C -0.745 175.574 176.300 0.031 0.000 0.994 227 R CA -0.803 55.322 56.100 0.042 0.000 0.945 227 R CB 0.853 31.178 30.300 0.042 0.000 1.194 227 R HN 0.379 nan 8.270 nan 0.000 0.476 228 I N 1.924 122.512 120.570 0.030 0.000 2.488 228 I HA 0.332 4.501 4.170 -0.002 0.000 0.299 228 I C 0.053 176.182 176.117 0.021 0.000 0.984 228 I CA -0.211 61.103 61.300 0.024 0.000 1.250 228 I CB 1.732 39.746 38.000 0.024 0.000 1.389 228 I HN 0.734 nan 8.210 nan 0.000 0.488 229 T N 0.000 114.564 114.554 0.016 0.000 3.816 229 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 229 T CA 0.000 62.108 62.100 0.014 0.000 1.349 229 T CB 0.000 68.876 68.868 0.014 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658