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 1ffo_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.116 177.300 -0.307 0.000 1.155 2 P CA 0.000 62.882 63.100 -0.364 0.000 0.800 2 P CB 0.000 31.572 31.700 -0.214 0.000 0.726 3 H N 1.310 120.287 119.070 -0.154 0.000 3.025 3 H HA 0.372 5.068 4.556 0.234 0.000 0.365 3 H C 0.771 176.082 175.328 -0.029 0.000 1.204 3 H CA 1.204 57.194 56.048 -0.097 0.000 1.406 3 H CB 0.484 30.175 29.762 -0.118 0.000 1.355 3 H HN 0.418 nan 8.280 nan 0.000 0.610 4 S N 0.375 116.162 115.700 0.144 0.000 2.611 4 S HA 0.540 5.152 4.470 0.236 0.000 0.268 4 S C -0.774 173.911 174.600 0.142 0.000 1.156 4 S CA -1.134 57.140 58.200 0.122 0.000 0.817 4 S CB 2.542 65.780 63.200 0.063 0.000 1.122 4 S HN 0.643 nan 8.310 nan 0.000 0.466 5 M N 1.462 121.171 119.600 0.182 0.000 2.324 5 M HA 0.656 5.278 4.480 0.236 0.000 0.288 5 M C -1.929 174.552 176.300 0.301 0.000 1.097 5 M CA -0.315 55.134 55.300 0.248 0.000 0.928 5 M CB 1.702 34.504 32.600 0.337 0.000 1.648 5 M HN 0.833 nan 8.290 nan 0.000 0.460 6 R N 2.906 123.586 120.500 0.300 0.000 2.836 6 R HA 0.546 5.027 4.340 0.236 0.000 0.269 6 R C -2.083 174.418 176.300 0.335 0.000 1.010 6 R CA -0.621 55.698 56.100 0.365 0.000 0.930 6 R CB 1.916 32.374 30.300 0.262 0.000 1.218 6 R HN 0.795 nan 8.270 nan 0.000 0.473 7 Y N 0.837 121.420 120.300 0.471 0.000 2.333 7 Y HA 0.381 5.005 4.550 0.123 0.000 0.324 7 Y C -0.731 175.512 175.900 0.571 0.000 1.033 7 Y CA -0.545 57.804 58.100 0.415 0.000 1.224 7 Y CB 1.221 39.852 38.460 0.285 0.000 1.120 7 Y HN 0.309 nan 8.280 nan 0.000 0.457 8 F N 2.904 123.028 119.950 0.290 0.000 2.390 8 F HA 0.382 5.009 4.527 0.167 0.000 0.361 8 F C 0.268 176.143 175.800 0.125 0.000 1.124 8 F CA -1.427 56.699 58.000 0.210 0.000 1.149 8 F CB 0.779 39.929 39.000 0.249 0.000 1.160 8 F HN 0.399 nan 8.300 nan 0.000 0.501 9 E N 1.567 121.904 120.200 0.229 0.000 2.195 9 E HA 0.659 5.151 4.350 0.236 0.000 0.271 9 E C -0.782 175.803 176.600 -0.024 0.000 0.923 9 E CA -0.793 55.607 56.400 0.001 0.000 0.790 9 E CB 2.099 31.796 29.700 -0.005 0.000 1.155 9 E HN 0.381 nan 8.360 nan 0.000 0.402 10 T N 0.888 115.326 114.554 -0.194 0.000 2.916 10 T HA 0.664 5.155 4.350 0.236 0.000 0.298 10 T C -1.223 173.435 174.700 -0.071 0.000 1.031 10 T CA -0.828 61.249 62.100 -0.037 0.000 0.993 10 T CB 1.622 70.499 68.868 0.015 0.000 1.045 10 T HN 0.493 nan 8.240 nan 0.000 0.454 11 A N 2.051 124.966 122.820 0.157 0.000 2.385 11 A HA 0.790 5.252 4.320 0.236 0.000 0.290 11 A C -0.789 176.943 177.584 0.247 0.000 1.094 11 A CA -0.787 51.400 52.037 0.250 0.000 0.729 11 A CB 1.290 20.574 19.000 0.474 0.000 1.194 11 A HN 0.882 nan 8.150 nan 0.000 0.442 12 V N 3.317 123.333 119.914 0.171 0.000 2.495 12 V HA 0.826 5.087 4.120 0.236 0.000 0.298 12 V C -0.024 176.144 176.094 0.123 0.000 1.031 12 V CA 0.074 62.457 62.300 0.139 0.000 0.871 12 V CB 1.943 33.816 31.823 0.082 0.000 0.988 12 V HN 1.356 nan 8.190 nan 0.000 0.432 13 S N 6.620 122.394 115.700 0.125 0.000 2.508 13 S HA 0.846 5.458 4.470 0.236 0.000 0.284 13 S C -0.469 174.155 174.600 0.039 0.000 1.192 13 S CA -0.846 57.414 58.200 0.101 0.000 1.070 13 S CB 1.416 64.707 63.200 0.150 0.000 1.004 13 S HN 0.898 nan 8.310 nan 0.000 0.493 14 R N 1.286 121.804 120.500 0.029 0.000 2.795 14 R HA 0.629 5.110 4.340 0.236 0.000 0.275 14 R C -3.100 173.201 176.300 0.003 0.000 0.981 14 R CA -2.012 54.087 56.100 -0.001 0.000 0.917 14 R CB 0.579 30.880 30.300 0.001 0.000 1.202 14 R HN 0.410 nan 8.270 nan 0.000 0.469 15 P HA 0.296 nan 4.420 nan 0.000 0.266 15 P C -0.212 177.089 177.300 0.002 0.000 1.195 15 P CA 0.337 63.435 63.100 -0.004 0.000 0.768 15 P CB 0.829 32.520 31.700 -0.014 0.000 0.838 16 G N 0.595 109.398 108.800 0.006 0.000 2.315 16 G HA2 -0.083 4.019 3.960 0.236 0.000 0.296 16 G HA3 -0.083 4.019 3.960 0.236 0.000 0.296 16 G C -0.061 174.845 174.900 0.010 0.000 1.289 16 G CA -0.733 44.371 45.100 0.007 0.000 0.996 16 G HN 0.386 nan 8.290 nan 0.000 0.487 17 L N -0.091 121.137 121.223 0.009 0.000 2.529 17 L HA 0.301 4.783 4.340 0.236 0.000 0.223 17 L C 1.146 178.025 176.870 0.014 0.000 1.113 17 L CA 0.254 55.100 54.840 0.011 0.000 0.861 17 L CB -0.047 42.017 42.059 0.007 0.000 1.012 17 L HN 0.473 nan 8.230 nan 0.000 0.461 18 E N 1.522 121.732 120.200 0.016 0.000 2.360 18 E HA 0.024 4.516 4.350 0.236 0.000 0.269 18 E C 0.072 176.691 176.600 0.032 0.000 1.022 18 E CA 0.065 56.478 56.400 0.021 0.000 0.887 18 E CB 0.589 30.300 29.700 0.018 0.000 0.990 18 E HN 0.041 nan 8.360 nan 0.000 0.426 19 E N 4.245 124.468 120.200 0.038 0.000 2.392 19 E HA 0.130 4.622 4.350 0.236 0.000 0.259 19 E C -1.940 174.701 176.600 0.068 0.000 1.108 19 E CA -1.800 54.631 56.400 0.051 0.000 0.916 19 E CB 0.462 30.193 29.700 0.053 0.000 0.989 19 E HN 0.325 nan 8.360 nan 0.000 0.432 20 P HA 0.002 nan 4.420 nan 0.000 0.269 20 P C -0.747 176.631 177.300 0.130 0.000 1.209 20 P CA 0.229 63.396 63.100 0.112 0.000 0.776 20 P CB 0.464 32.252 31.700 0.146 0.000 0.876 21 R N 2.145 122.714 120.500 0.116 0.000 2.438 21 R HA 0.201 4.682 4.340 0.236 0.000 0.287 21 R C -1.043 175.362 176.300 0.175 0.000 1.077 21 R CA -0.300 55.870 56.100 0.116 0.000 1.034 21 R CB 0.090 30.427 30.300 0.061 0.000 0.993 21 R HN 0.495 nan 8.270 nan 0.000 0.459 22 Y N 5.519 125.855 120.300 0.060 0.000 2.350 22 Y HA 0.486 5.151 4.550 0.191 0.000 0.338 22 Y C -1.244 174.700 175.900 0.074 0.000 0.961 22 Y CA -0.895 57.230 58.100 0.041 0.000 1.100 22 Y CB 1.006 39.501 38.460 0.058 0.000 1.179 22 Y HN 0.465 nan 8.280 nan 0.000 0.454 23 I N 5.412 125.623 120.570 -0.598 0.000 2.499 23 I HA 0.346 4.658 4.170 0.236 0.000 0.288 23 I C -0.846 174.915 176.117 -0.593 0.000 1.048 23 I CA -0.750 60.282 61.300 -0.447 0.000 1.062 23 I CB 2.065 39.954 38.000 -0.185 0.000 1.238 23 I HN 0.583 nan 8.210 nan 0.000 0.426 24 S N 5.770 121.228 115.700 -0.404 0.000 2.502 24 S HA 0.753 5.365 4.470 0.236 0.000 0.304 24 S C -1.053 173.566 174.600 0.032 0.000 1.097 24 S CA -0.436 57.665 58.200 -0.166 0.000 1.045 24 S CB 1.449 64.612 63.200 -0.061 0.000 1.019 24 S HN 0.313 nan 8.310 nan 0.000 0.481 25 V N 3.969 123.920 119.914 0.063 0.000 2.540 25 V HA 0.750 5.012 4.120 0.236 0.000 0.302 25 V C 0.760 176.656 176.094 -0.330 0.000 1.035 25 V CA -0.544 61.679 62.300 -0.129 0.000 0.873 25 V CB 1.671 33.403 31.823 -0.152 0.000 0.992 25 V HN 0.988 nan 8.190 nan 0.000 0.428 26 G N 3.011 111.429 108.800 -0.636 0.000 2.371 26 G HA2 0.683 4.785 3.960 0.236 0.000 0.326 26 G HA3 0.683 4.785 3.960 0.236 0.000 0.326 26 G C -1.697 172.890 174.900 -0.522 0.000 1.127 26 G CA -0.296 44.277 45.100 -0.878 0.000 0.885 26 G HN 0.494 nan 8.290 nan 0.000 0.477 27 Y N 0.029 120.385 120.300 0.092 0.000 2.477 27 Y HA 0.527 5.202 4.550 0.207 0.000 0.347 27 Y C -0.279 175.646 175.900 0.042 0.000 0.981 27 Y CA -0.971 57.221 58.100 0.154 0.000 1.033 27 Y CB 2.852 41.241 38.460 -0.118 0.000 1.245 27 Y HN 0.353 nan 8.280 nan 0.000 0.455 28 V N 2.942 122.890 119.914 0.057 0.000 2.409 28 V HA 0.273 4.535 4.120 0.236 0.000 0.290 28 V C -0.951 175.195 176.094 0.086 0.000 1.017 28 V CA -1.111 61.153 62.300 -0.060 0.000 0.841 28 V CB 1.227 32.886 31.823 -0.274 0.000 1.003 28 V HN 0.909 nan 8.190 nan 0.000 0.426 29 D N 4.884 125.336 120.400 0.088 0.000 2.697 29 D HA -0.187 4.595 4.640 0.236 0.000 0.238 29 D C 0.962 177.314 176.300 0.087 0.000 1.152 29 D CA 1.152 55.202 54.000 0.083 0.000 0.666 29 D CB -0.878 39.982 40.800 0.101 0.000 1.037 29 D HN 0.822 nan 8.370 nan 0.000 0.423 30 N N -2.578 116.162 118.700 0.068 0.000 2.929 30 N HA -0.262 4.620 4.740 0.236 0.000 0.234 30 N C 0.316 175.950 175.510 0.208 0.000 0.908 30 N CA 1.745 54.814 53.050 0.032 0.000 0.993 30 N CB -0.601 37.874 38.487 -0.020 0.000 1.075 30 N HN 0.503 nan 8.380 nan 0.000 0.603 31 K N 2.480 123.062 120.400 0.304 0.000 2.183 31 K HA 0.309 4.771 4.320 0.236 0.000 0.274 31 K C -0.174 176.656 176.600 0.384 0.000 1.009 31 K CA -0.392 56.122 56.287 0.378 0.000 0.888 31 K CB 0.927 33.654 32.500 0.379 0.000 1.078 31 K HN 0.165 nan 8.250 nan 0.000 0.459 32 E N 3.603 123.958 120.200 0.257 0.000 2.376 32 E HA 0.046 4.538 4.350 0.236 0.000 0.266 32 E C -0.330 176.294 176.600 0.041 0.000 1.009 32 E CA 0.001 56.342 56.400 -0.099 0.000 0.902 32 E CB 0.245 29.833 29.700 -0.188 0.000 0.972 32 E HN 0.648 nan 8.360 nan 0.000 0.439 33 F N 3.409 123.161 119.950 -0.329 0.000 2.876 33 F HA 0.251 4.913 4.527 0.224 0.000 0.344 33 F C -0.704 174.929 175.800 -0.278 0.000 1.029 33 F CA -0.356 57.406 58.000 -0.396 0.000 1.154 33 F CB 0.132 38.788 39.000 -0.573 0.000 1.040 33 F HN 0.133 nan 8.300 nan 0.000 0.576 34 V N -0.407 119.031 119.914 -0.793 0.000 2.969 34 V HA 0.744 5.005 4.120 0.236 0.000 0.304 34 V C -0.977 174.996 176.094 -0.202 0.000 1.192 34 V CA -1.065 60.973 62.300 -0.437 0.000 0.962 34 V CB 1.939 33.418 31.823 -0.573 0.000 1.045 34 V HN 0.526 nan 8.190 nan 0.000 0.428 35 R N 2.751 123.291 120.500 0.068 0.000 2.707 35 R HA 0.794 5.276 4.340 0.236 0.000 0.272 35 R C -2.555 173.787 176.300 0.070 0.000 1.011 35 R CA -0.634 55.491 56.100 0.042 0.000 0.893 35 R CB 2.558 32.805 30.300 -0.088 0.000 1.233 35 R HN 0.937 nan 8.270 nan 0.000 0.464 36 F N 2.790 122.580 119.950 -0.267 0.000 2.607 36 F HA 0.406 5.085 4.527 0.253 0.000 0.322 36 F C -1.724 173.899 175.800 -0.293 0.000 1.176 36 F CA -0.692 57.057 58.000 -0.418 0.000 0.977 36 F CB 1.863 40.293 39.000 -0.951 0.000 1.242 36 F HN 0.451 nan 8.300 nan 0.000 0.465 37 D N 3.010 123.025 120.400 -0.642 0.000 2.629 37 D HA 0.200 4.982 4.640 0.236 0.000 0.250 37 D C 0.475 176.474 176.300 -0.502 0.000 1.126 37 D CA 0.007 53.777 54.000 -0.384 0.000 0.852 37 D CB 2.346 42.990 40.800 -0.260 0.000 1.335 37 D HN 0.586 nan 8.370 nan 0.000 0.518 38 S N 2.089 117.708 115.700 -0.136 0.000 2.515 38 S HA -0.086 4.525 4.470 0.236 0.000 0.231 38 S C 0.859 175.414 174.600 -0.075 0.000 0.987 38 S CA 0.454 58.634 58.200 -0.035 0.000 0.936 38 S CB 0.217 63.544 63.200 0.211 0.000 0.766 38 S HN 0.332 nan 8.310 nan 0.000 0.528 39 D N 2.070 122.412 120.400 -0.096 0.000 2.340 39 D HA 0.409 5.191 4.640 0.236 0.000 0.220 39 D C 0.945 177.180 176.300 -0.108 0.000 1.039 39 D CA 0.338 54.293 54.000 -0.076 0.000 0.866 39 D CB 0.067 40.832 40.800 -0.059 0.000 0.913 39 D HN 0.596 nan 8.370 nan 0.000 0.523 40 A N 0.388 123.105 122.820 -0.172 0.000 2.366 40 A HA 0.064 4.526 4.320 0.236 0.000 0.250 40 A C 1.484 178.992 177.584 -0.125 0.000 1.099 40 A CA -0.146 51.789 52.037 -0.170 0.000 0.794 40 A CB 0.402 19.252 19.000 -0.249 0.000 1.056 40 A HN 0.082 nan 8.150 nan 0.000 0.499 41 E N -0.274 119.863 120.200 -0.105 0.000 2.107 41 E HA -0.128 4.364 4.350 0.236 0.000 0.191 41 E C 0.172 176.726 176.600 -0.077 0.000 0.982 41 E CA 1.032 57.386 56.400 -0.076 0.000 0.809 41 E CB 0.107 29.768 29.700 -0.066 0.000 0.756 41 E HN 0.594 nan 8.360 nan 0.000 0.459 42 N N 0.634 119.274 118.700 -0.101 0.000 2.716 42 N HA 0.153 5.035 4.740 0.236 0.000 0.253 42 N C -2.830 172.594 175.510 -0.144 0.000 1.170 42 N CA -1.949 51.047 53.050 -0.090 0.000 0.807 42 N CB 1.139 39.586 38.487 -0.067 0.000 1.183 42 N HN -0.081 nan 8.380 nan 0.000 0.524 43 P HA 0.053 nan 4.420 nan 0.000 0.258 43 P C -0.440 176.732 177.300 -0.212 0.000 1.172 43 P CA 0.400 63.273 63.100 -0.379 0.000 0.762 43 P CB 0.716 32.270 31.700 -0.243 0.000 0.764 44 R N 2.419 122.716 120.500 -0.339 0.000 2.687 44 R HA 0.254 4.736 4.340 0.236 0.000 0.265 44 R C -1.108 175.269 176.300 0.128 0.000 1.048 44 R CA -0.755 55.389 56.100 0.075 0.000 0.884 44 R CB 1.094 31.417 30.300 0.038 0.000 1.258 44 R HN 0.254 nan 8.270 nan 0.000 0.469 45 Y N 1.574 122.120 120.300 0.411 0.000 2.425 45 Y HA 0.173 4.841 4.550 0.196 0.000 0.331 45 Y C 0.242 176.227 175.900 0.142 0.000 1.157 45 Y CA 0.793 59.121 58.100 0.380 0.000 1.372 45 Y CB 0.962 39.697 38.460 0.458 0.000 1.253 45 Y HN 0.422 nan 8.280 nan 0.000 0.536 46 E N 4.583 124.882 120.200 0.165 0.000 2.369 46 E HA 0.397 4.889 4.350 0.236 0.000 0.270 46 E C -2.753 173.713 176.600 -0.223 0.000 0.909 46 E CA -2.494 53.739 56.400 -0.279 0.000 0.775 46 E CB 1.785 31.334 29.700 -0.252 0.000 1.270 46 E HN 0.292 nan 8.360 nan 0.000 0.445 47 P HA 0.089 nan 4.420 nan 0.000 0.267 47 P C -0.193 177.007 177.300 -0.167 0.000 1.209 47 P CA -0.035 62.973 63.100 -0.154 0.000 0.763 47 P CB 0.588 32.171 31.700 -0.194 0.000 0.816 48 R N 1.827 122.220 120.500 -0.179 0.000 2.535 48 R HA 0.519 5.001 4.340 0.236 0.000 0.323 48 R C -0.126 176.053 176.300 -0.202 0.000 0.979 48 R CA -0.132 55.861 56.100 -0.177 0.000 1.120 48 R CB 0.720 30.913 30.300 -0.177 0.000 1.306 48 R HN 0.464 nan 8.270 nan 0.000 0.540 49 A N 1.017 123.642 122.820 -0.325 0.000 2.547 49 A HA 0.515 4.976 4.320 0.236 0.000 0.297 49 A C -2.154 175.162 177.584 -0.447 0.000 1.056 49 A CA -1.092 50.671 52.037 -0.457 0.000 0.688 49 A CB 1.841 20.265 19.000 -0.961 0.000 1.282 49 A HN -0.169 nan 8.150 nan 0.000 0.400 50 P HA -0.182 nan 4.420 nan 0.000 0.216 50 P C 1.378 178.684 177.300 0.009 0.000 1.153 50 P CA 1.874 64.940 63.100 -0.056 0.000 0.858 50 P CB -0.240 31.495 31.700 0.059 0.000 0.789 51 W N -0.754 120.588 121.300 0.070 0.000 2.364 51 W HA -0.047 4.751 4.660 0.230 0.000 0.281 51 W C 1.423 178.001 176.519 0.099 0.000 1.219 51 W CA 0.426 57.816 57.345 0.075 0.000 1.220 51 W CB -1.946 27.552 29.460 0.063 0.000 1.127 51 W HN -0.111 nan 8.180 nan 0.000 0.556 52 M N 1.491 121.047 119.600 -0.073 0.000 2.632 52 M HA -0.063 4.559 4.480 0.236 0.000 0.256 52 M C 0.875 177.303 176.300 0.214 0.000 1.080 52 M CA 0.929 56.252 55.300 0.038 0.000 1.084 52 M CB -1.171 31.383 32.600 -0.076 0.000 1.439 52 M HN 0.171 nan 8.290 nan 0.000 0.509 53 E N -0.475 119.821 120.200 0.159 0.000 2.359 53 E HA -0.083 4.409 4.350 0.236 0.000 0.187 53 E C 1.268 177.975 176.600 0.178 0.000 1.081 53 E CA -0.007 56.500 56.400 0.179 0.000 0.929 53 E CB 0.058 29.809 29.700 0.085 0.000 1.086 53 E HN 0.359 nan 8.360 nan 0.000 0.462 54 Q N 0.656 120.563 119.800 0.179 0.000 2.317 54 Q HA 0.025 4.507 4.340 0.236 0.000 0.220 54 Q C 0.024 176.100 176.000 0.127 0.000 0.873 54 Q CA 0.261 56.150 55.803 0.143 0.000 0.936 54 Q CB 0.679 29.501 28.738 0.139 0.000 1.105 54 Q HN -0.006 nan 8.270 nan 0.000 0.520 55 E N 0.431 120.704 120.200 0.121 0.000 2.344 55 E HA 0.275 4.767 4.350 0.236 0.000 0.270 55 E C -0.007 176.711 176.600 0.197 0.000 1.021 55 E CA 0.185 56.592 56.400 0.012 0.000 0.887 55 E CB 0.827 30.259 29.700 -0.446 0.000 0.997 55 E HN 0.360 nan 8.360 nan 0.000 0.429 56 G N 3.057 111.955 108.800 0.164 0.000 2.616 56 G HA2 0.168 4.269 3.960 0.236 0.000 0.268 56 G HA3 0.168 4.269 3.960 0.236 0.000 0.268 56 G C -1.635 173.465 174.900 0.334 0.000 1.213 56 G CA -0.993 44.245 45.100 0.230 0.000 0.926 56 G HN 0.298 nan 8.290 nan 0.000 0.523 57 P HA -0.096 nan 4.420 nan 0.000 0.218 57 P C 1.815 179.285 177.300 0.283 0.000 1.148 57 P CA 1.317 64.637 63.100 0.366 0.000 0.822 57 P CB 0.238 32.076 31.700 0.230 0.000 0.784 58 E N -0.533 119.786 120.200 0.198 0.000 2.204 58 E HA -0.230 4.262 4.350 0.236 0.000 0.194 58 E C 1.941 178.600 176.600 0.098 0.000 0.989 58 E CA 1.274 57.757 56.400 0.138 0.000 0.824 58 E CB -1.499 28.271 29.700 0.117 0.000 0.756 58 E HN 0.348 nan 8.360 nan 0.000 0.477 59 Y N 0.443 120.726 120.300 -0.028 0.000 2.133 59 Y HA -0.143 4.548 4.550 0.235 0.000 0.287 59 Y C 1.977 177.722 175.900 -0.259 0.000 1.134 59 Y CA 1.983 59.965 58.100 -0.195 0.000 1.133 59 Y CB -0.652 37.608 38.460 -0.333 0.000 0.987 59 Y HN -0.041 nan 8.280 nan 0.000 0.502 60 W N 0.726 122.124 121.300 0.164 0.000 2.335 60 W HA -0.168 4.630 4.660 0.230 0.000 0.311 60 W C 2.506 179.030 176.519 0.008 0.000 1.213 60 W CA 1.438 58.831 57.345 0.080 0.000 1.274 60 W CB -0.576 28.988 29.460 0.173 0.000 1.148 60 W HN 0.139 nan 8.180 nan 0.000 0.498 61 E N 0.869 121.203 120.200 0.223 0.000 2.077 61 E HA -0.211 4.281 4.350 0.236 0.000 0.193 61 E C 2.099 178.719 176.600 0.033 0.000 0.989 61 E CA 1.526 58.008 56.400 0.135 0.000 0.800 61 E CB -0.304 29.466 29.700 0.117 0.000 0.746 61 E HN 0.120 nan 8.360 nan 0.000 0.452 62 R N 0.010 120.469 120.500 -0.068 0.000 2.070 62 R HA -0.124 4.358 4.340 0.236 0.000 0.232 62 R C 2.180 178.360 176.300 -0.200 0.000 1.138 62 R CA 1.667 57.680 56.100 -0.145 0.000 0.936 62 R CB -0.169 30.004 30.300 -0.212 0.000 0.839 62 R HN 0.189 nan 8.270 nan 0.000 0.429 63 E N -0.251 119.727 120.200 -0.369 0.000 2.085 63 E HA -0.171 4.321 4.350 0.236 0.000 0.194 63 E C 1.986 178.636 176.600 0.083 0.000 0.994 63 E CA 1.648 57.844 56.400 -0.339 0.000 0.801 63 E CB -0.417 28.852 29.700 -0.718 0.000 0.743 63 E HN 0.362 nan 8.360 nan 0.000 0.453 64 T N 1.771 116.456 114.554 0.217 0.000 2.759 64 T HA -0.157 4.335 4.350 0.236 0.000 0.269 64 T C 1.793 176.535 174.700 0.071 0.000 1.042 64 T CA 1.133 63.397 62.100 0.273 0.000 1.140 64 T CB -0.043 69.003 68.868 0.296 0.000 0.864 64 T HN 0.096 nan 8.240 nan 0.000 0.455 65 Q N 0.815 120.631 119.800 0.026 0.000 2.167 65 Q HA -0.015 4.467 4.340 0.236 0.000 0.202 65 Q C 2.298 178.258 176.000 -0.067 0.000 0.970 65 Q CA 1.192 56.984 55.803 -0.018 0.000 0.855 65 Q CB -0.183 28.544 28.738 -0.017 0.000 0.911 65 Q HN 0.548 nan 8.270 nan 0.000 0.438 66 K N 0.425 120.774 120.400 -0.086 0.000 2.057 66 K HA -0.066 4.396 4.320 0.236 0.000 0.206 66 K C 2.158 178.667 176.600 -0.152 0.000 1.050 66 K CA 1.038 57.255 56.287 -0.117 0.000 0.935 66 K CB -0.207 32.203 32.500 -0.151 0.000 0.715 66 K HN 0.113 nan 8.250 nan 0.000 0.439 67 A N 2.176 124.892 122.820 -0.173 0.000 1.859 67 A HA -0.292 4.170 4.320 0.236 0.000 0.218 67 A C 2.028 179.286 177.584 -0.543 0.000 1.209 67 A CA 2.143 53.863 52.037 -0.529 0.000 0.639 67 A CB -0.577 17.716 19.000 -1.177 0.000 0.835 67 A HN 0.121 nan 8.150 nan 0.000 0.450 68 K N -0.573 119.634 120.400 -0.321 0.000 2.127 68 K HA -0.140 4.321 4.320 0.236 0.000 0.208 68 K C 1.952 178.456 176.600 -0.160 0.000 1.047 68 K CA 1.580 57.767 56.287 -0.165 0.000 0.927 68 K CB -0.806 31.671 32.500 -0.038 0.000 0.716 68 K HN 0.518 nan 8.250 nan 0.000 0.450 69 G N -0.078 108.641 108.800 -0.134 0.000 2.402 69 G HA2 -0.241 3.861 3.960 0.236 0.000 0.216 69 G HA3 -0.241 3.861 3.960 0.236 0.000 0.216 69 G C 1.310 176.189 174.900 -0.034 0.000 1.162 69 G CA 0.295 45.357 45.100 -0.064 0.000 0.777 69 G HN 0.198 nan 8.290 nan 0.000 0.539 70 Q N 0.352 120.067 119.800 -0.143 0.000 2.084 70 Q HA -0.083 4.399 4.340 0.236 0.000 0.202 70 Q C 2.319 178.249 176.000 -0.117 0.000 0.978 70 Q CA 1.080 56.848 55.803 -0.058 0.000 0.844 70 Q CB -0.379 28.243 28.738 -0.193 0.000 0.898 70 Q HN 0.644 nan 8.270 nan 0.000 0.426 71 E N 0.211 120.055 120.200 -0.594 0.000 2.048 71 E HA -0.233 4.259 4.350 0.236 0.000 0.202 71 E C 2.025 178.624 176.600 -0.002 0.000 1.021 71 E CA 1.177 57.306 56.400 -0.452 0.000 0.825 71 E CB 0.197 29.709 29.700 -0.313 0.000 0.756 71 E HN 0.276 nan 8.360 nan 0.000 0.454 72 Q N -0.474 119.338 119.800 0.020 0.000 2.096 72 Q HA -0.208 4.274 4.340 0.236 0.000 0.204 72 Q C 1.775 177.848 176.000 0.122 0.000 0.982 72 Q CA 1.361 57.202 55.803 0.063 0.000 0.850 72 Q CB -0.726 28.034 28.738 0.037 0.000 0.901 72 Q HN 0.492 nan 8.270 nan 0.000 0.422 73 W N 0.127 121.443 121.300 0.027 0.000 2.342 73 W HA -0.216 4.641 4.660 0.328 0.000 0.297 73 W C 1.579 178.113 176.519 0.025 0.000 1.213 73 W CA 1.252 58.615 57.345 0.030 0.000 1.251 73 W CB -0.222 29.273 29.460 0.059 0.000 1.136 73 W HN 0.063 nan 8.180 nan 0.000 0.526 74 F N 0.121 120.294 119.950 0.371 0.000 2.234 74 F HA -0.014 4.613 4.527 0.166 0.000 0.296 74 F C 2.553 178.404 175.800 0.085 0.000 1.089 74 F CA 1.696 59.888 58.000 0.319 0.000 1.343 74 F CB -1.124 38.121 39.000 0.409 0.000 1.040 74 F HN -0.229 nan 8.300 nan 0.000 0.498 75 R N 0.827 121.463 120.500 0.226 0.000 2.073 75 R HA -0.122 4.360 4.340 0.236 0.000 0.234 75 R C 1.862 178.148 176.300 -0.023 0.000 1.134 75 R CA 1.962 58.124 56.100 0.103 0.000 0.952 75 R CB -1.193 29.155 30.300 0.080 0.000 0.850 75 R HN 0.152 nan 8.270 nan 0.000 0.433 76 V N 0.351 120.204 119.914 -0.102 0.000 2.307 76 V HA -0.201 4.061 4.120 0.236 0.000 0.245 76 V C 2.260 178.157 176.094 -0.329 0.000 1.045 76 V CA 2.206 64.381 62.300 -0.210 0.000 1.024 76 V CB -0.646 31.024 31.823 -0.255 0.000 0.651 76 V HN 0.418 nan 8.190 nan 0.000 0.449 77 S N -0.015 115.387 115.700 -0.496 0.000 2.382 77 S HA -0.154 4.457 4.470 0.236 0.000 0.228 77 S C 1.885 176.240 174.600 -0.409 0.000 1.027 77 S CA 1.248 59.081 58.200 -0.612 0.000 0.991 77 S CB -0.392 62.216 63.200 -0.987 0.000 0.823 77 S HN 0.335 nan 8.310 nan 0.000 0.469 78 L N 1.786 122.877 121.223 -0.219 0.000 2.046 78 L HA 0.006 4.487 4.340 0.236 0.000 0.208 78 L C 2.363 179.132 176.870 -0.167 0.000 1.077 78 L CA 1.644 56.421 54.840 -0.105 0.000 0.747 78 L CB -0.665 41.437 42.059 0.073 0.000 0.896 78 L HN 0.183 nan 8.230 nan 0.000 0.432 79 R N -0.855 119.541 120.500 -0.173 0.000 2.092 79 R HA -0.122 4.360 4.340 0.236 0.000 0.231 79 R C 1.881 178.003 176.300 -0.298 0.000 1.119 79 R CA 1.260 57.252 56.100 -0.180 0.000 0.970 79 R CB -0.156 30.058 30.300 -0.143 0.000 0.864 79 R HN 0.460 nan 8.270 nan 0.000 0.440 80 N N 0.681 119.131 118.700 -0.416 0.000 2.309 80 N HA -0.129 4.752 4.740 0.236 0.000 0.182 80 N C 1.764 176.732 175.510 -0.903 0.000 1.018 80 N CA 0.902 53.558 53.050 -0.658 0.000 0.876 80 N CB -0.125 37.951 38.487 -0.685 0.000 0.972 80 N HN 0.218 nan 8.380 nan 0.000 0.434 81 L N 0.511 121.353 121.223 -0.636 0.000 2.056 81 L HA -0.068 4.414 4.340 0.236 0.000 0.207 81 L C 2.187 178.938 176.870 -0.198 0.000 1.078 81 L CA 0.714 55.251 54.840 -0.504 0.000 0.749 81 L CB -0.407 41.126 42.059 -0.877 0.000 0.901 81 L HN 0.114 nan 8.230 nan 0.000 0.433 82 L N -0.520 120.583 121.223 -0.201 0.000 2.043 82 L HA -0.203 4.279 4.340 0.236 0.000 0.212 82 L C 2.616 179.455 176.870 -0.052 0.000 1.075 82 L CA 1.509 56.295 54.840 -0.090 0.000 0.752 82 L CB -1.199 40.802 42.059 -0.096 0.000 0.891 82 L HN 0.369 nan 8.230 nan 0.000 0.432 83 G N -1.124 107.575 108.800 -0.169 0.000 2.421 83 G HA2 -0.276 3.826 3.960 0.236 0.000 0.216 83 G HA3 -0.276 3.826 3.960 0.236 0.000 0.216 83 G C 1.283 176.167 174.900 -0.027 0.000 1.171 83 G CA 0.449 45.471 45.100 -0.131 0.000 0.775 83 G HN 0.186 nan 8.290 nan 0.000 0.543 84 Y N 0.092 120.318 120.300 -0.123 0.000 2.114 84 Y HA -0.101 4.588 4.550 0.232 0.000 0.282 84 Y C 2.383 178.136 175.900 -0.245 0.000 1.165 84 Y CA 0.497 58.458 58.100 -0.232 0.000 1.148 84 Y CB -1.013 37.225 38.460 -0.369 0.000 0.972 84 Y HN 0.319 nan 8.280 nan 0.000 0.504 85 Y N -0.304 120.071 120.300 0.125 0.000 2.490 85 Y HA 0.086 4.776 4.550 0.233 0.000 0.281 85 Y C 1.090 177.025 175.900 0.058 0.000 1.174 85 Y CA 0.235 58.394 58.100 0.098 0.000 1.295 85 Y CB -0.485 38.057 38.460 0.137 0.000 1.062 85 Y HN 0.219 nan 8.280 nan 0.000 0.522 86 N N 1.505 120.296 118.700 0.151 0.000 2.738 86 N HA -0.233 4.648 4.740 0.236 0.000 0.249 86 N C -0.632 174.938 175.510 0.099 0.000 1.047 86 N CA -0.045 53.060 53.050 0.092 0.000 0.707 86 N CB -0.568 37.964 38.487 0.075 0.000 0.937 86 N HN 0.529 nan 8.380 nan 0.000 0.545 87 Q N -0.069 119.790 119.800 0.099 0.000 2.185 87 Q HA 0.474 4.956 4.340 0.236 0.000 0.225 87 Q C -0.116 175.934 176.000 0.083 0.000 0.983 87 Q CA -0.427 55.431 55.803 0.092 0.000 0.950 87 Q CB 1.146 29.914 28.738 0.050 0.000 1.176 87 Q HN 0.174 nan 8.270 nan 0.000 0.510 88 S N -0.412 115.355 115.700 0.113 0.000 2.722 88 S HA 0.408 5.020 4.470 0.236 0.000 0.292 88 S C 0.379 175.052 174.600 0.123 0.000 1.135 88 S CA -0.367 57.889 58.200 0.094 0.000 1.003 88 S CB 1.445 64.688 63.200 0.072 0.000 1.067 88 S HN 0.726 nan 8.310 nan 0.000 0.546 89 A N 0.600 123.467 122.820 0.079 0.000 2.169 89 A HA 0.279 4.741 4.320 0.236 0.000 0.212 89 A C 1.590 179.210 177.584 0.059 0.000 1.153 89 A CA 0.773 52.855 52.037 0.074 0.000 0.756 89 A CB -0.629 18.397 19.000 0.044 0.000 0.813 89 A HN 0.831 nan 8.150 nan 0.000 0.471 90 G N -0.764 108.062 108.800 0.044 0.000 3.314 90 G HA2 0.436 4.538 3.960 0.236 0.000 0.238 90 G HA3 0.436 4.538 3.960 0.236 0.000 0.238 90 G C 0.600 175.491 174.900 -0.014 0.000 1.184 90 G CA 0.626 45.735 45.100 0.016 0.000 0.806 90 G HN 0.654 nan 8.290 nan 0.000 0.536 91 G N -0.001 108.777 108.800 -0.037 0.000 3.135 91 G HA2 0.593 4.695 3.960 0.236 0.000 0.159 91 G HA3 0.593 4.695 3.960 0.236 0.000 0.159 91 G C -0.559 174.196 174.900 -0.241 0.000 1.244 91 G CA -0.037 44.974 45.100 -0.149 0.000 0.965 91 G HN 0.657 nan 8.290 nan 0.000 0.599 92 S N -0.895 114.537 115.700 -0.446 0.000 2.541 92 S HA 0.720 5.331 4.470 0.236 0.000 0.280 92 S C -1.412 172.801 174.600 -0.644 0.000 1.112 92 S CA -0.871 57.103 58.200 -0.378 0.000 0.925 92 S CB 1.955 65.051 63.200 -0.174 0.000 1.067 92 S HN 0.668 nan 8.310 nan 0.000 0.479 93 H N 0.482 119.548 119.070 -0.008 0.000 2.865 93 H HA 0.661 5.357 4.556 0.234 0.000 0.372 93 H C -0.866 174.465 175.328 0.004 0.000 1.173 93 H CA -0.633 55.381 56.048 -0.057 0.000 1.147 93 H CB 2.213 31.982 29.762 0.012 0.000 1.805 93 H HN 0.678 nan 8.280 nan 0.000 0.553 94 T N 2.503 117.100 114.554 0.071 0.000 2.841 94 T HA 0.317 4.809 4.350 0.236 0.000 0.285 94 T C -0.732 174.109 174.700 0.234 0.000 0.991 94 T CA -0.608 61.568 62.100 0.125 0.000 0.966 94 T CB 1.235 70.135 68.868 0.054 0.000 0.962 94 T HN 0.175 nan 8.240 nan 0.000 0.438 95 L N 3.837 125.271 121.223 0.353 0.000 2.372 95 L HA 0.556 5.038 4.340 0.236 0.000 0.274 95 L C -0.779 176.387 176.870 0.494 0.000 0.988 95 L CA -0.227 54.888 54.840 0.457 0.000 0.833 95 L CB 1.577 43.919 42.059 0.473 0.000 1.236 95 L HN 0.630 nan 8.230 nan 0.000 0.410 96 Q N 3.281 123.336 119.800 0.426 0.000 2.348 96 Q HA 0.611 5.093 4.340 0.236 0.000 0.271 96 Q C -1.354 174.882 176.000 0.393 0.000 1.067 96 Q CA -0.638 55.381 55.803 0.360 0.000 0.839 96 Q CB 2.774 31.622 28.738 0.184 0.000 1.354 96 Q HN 0.626 nan 8.270 nan 0.000 0.447 97 Q N 1.901 121.877 119.800 0.293 0.000 2.359 97 Q HA 0.599 5.080 4.340 0.236 0.000 0.274 97 Q C -1.718 174.251 176.000 -0.052 0.000 1.074 97 Q CA -0.515 55.325 55.803 0.063 0.000 0.810 97 Q CB 1.934 30.779 28.738 0.179 0.000 1.342 97 Q HN 0.636 nan 8.270 nan 0.000 0.427 98 M N 2.344 121.837 119.600 -0.178 0.000 2.267 98 M HA 0.423 5.045 4.480 0.236 0.000 0.289 98 M C -1.295 175.012 176.300 0.011 0.000 1.043 98 M CA -0.504 54.738 55.300 -0.097 0.000 0.928 98 M CB 2.408 34.839 32.600 -0.282 0.000 1.613 98 M HN 0.741 nan 8.290 nan 0.000 0.450 99 S N 1.789 117.608 115.700 0.198 0.000 2.537 99 S HA 1.035 5.647 4.470 0.236 0.000 0.270 99 S C -0.707 174.147 174.600 0.422 0.000 1.142 99 S CA -0.302 58.053 58.200 0.258 0.000 0.870 99 S CB 2.501 65.795 63.200 0.156 0.000 1.112 99 S HN 1.140 nan 8.310 nan 0.000 0.466 100 G N -0.236 108.841 108.800 0.461 0.000 2.315 100 G HA2 0.507 4.608 3.960 0.236 0.000 0.294 100 G HA3 0.507 4.608 3.960 0.236 0.000 0.294 100 G C -1.027 174.130 174.900 0.428 0.000 1.300 100 G CA -0.062 45.312 45.100 0.456 0.000 0.843 100 G HN 2.094 nan 8.290 nan 0.000 0.527 101 c N -0.569 118.232 118.600 0.335 0.000 2.698 101 c HA 0.858 5.570 4.570 0.236 0.000 0.309 101 c C -1.165 173.077 174.090 0.253 0.000 1.186 101 c CA -1.326 55.181 56.329 0.297 0.000 1.474 101 c CB 1.651 44.263 42.510 0.170 0.000 2.020 101 c HN 0.694 nan 8.230 nan 0.000 0.474 102 D N 2.099 122.660 120.400 0.269 0.000 2.168 102 D HA 0.680 5.461 4.640 0.236 0.000 0.246 102 D C -0.418 175.961 176.300 0.131 0.000 1.050 102 D CA 0.045 54.158 54.000 0.188 0.000 0.857 102 D CB 1.928 42.855 40.800 0.212 0.000 1.169 102 D HN 0.606 nan 8.370 nan 0.000 0.453 103 L N 0.815 122.098 121.223 0.100 0.000 2.333 103 L HA 0.603 5.085 4.340 0.236 0.000 0.269 103 L C 1.136 177.999 176.870 -0.012 0.000 1.010 103 L CA -0.954 53.932 54.840 0.077 0.000 0.818 103 L CB 1.976 44.115 42.059 0.133 0.000 1.306 103 L HN 0.323 nan 8.230 nan 0.000 0.430 104 G N -0.399 108.376 108.800 -0.042 0.000 2.543 104 G HA2 0.261 4.362 3.960 0.236 0.000 0.290 104 G HA3 0.261 4.362 3.960 0.236 0.000 0.290 104 G C 0.882 175.626 174.900 -0.260 0.000 1.310 104 G CA 0.212 45.238 45.100 -0.125 0.000 1.025 104 G HN 0.718 nan 8.290 nan 0.000 0.502 105 S N -0.934 114.577 115.700 -0.315 0.000 2.447 105 S HA -0.122 4.490 4.470 0.236 0.000 0.233 105 S C 1.311 175.586 174.600 -0.541 0.000 1.006 105 S CA 1.500 59.423 58.200 -0.461 0.000 0.957 105 S CB -0.165 62.840 63.200 -0.325 0.000 0.773 105 S HN 0.623 nan 8.310 nan 0.000 0.507 106 D N -0.839 119.384 120.400 -0.294 0.000 2.319 106 D HA 0.039 4.821 4.640 0.236 0.000 0.230 106 D C 0.142 176.481 176.300 0.064 0.000 1.094 106 D CA -0.343 53.583 54.000 -0.124 0.000 0.856 106 D CB -1.117 39.679 40.800 -0.006 0.000 0.915 106 D HN 0.643 nan 8.370 nan 0.000 0.517 107 W N -0.710 120.607 121.300 0.029 0.000 2.589 107 W HA -0.276 4.523 4.660 0.231 0.000 0.272 107 W C 0.493 177.033 176.519 0.036 0.000 1.060 107 W CA -0.087 57.263 57.345 0.008 0.000 0.533 107 W CB -1.874 27.630 29.460 0.072 0.000 2.084 107 W HN 0.099 nan 8.180 nan 0.000 1.371 108 R N 1.724 122.331 120.500 0.177 0.000 2.357 108 R HA 0.494 4.976 4.340 0.236 0.000 0.296 108 R C 0.203 176.557 176.300 0.089 0.000 1.052 108 R CA -0.817 55.356 56.100 0.122 0.000 0.988 108 R CB 0.594 30.940 30.300 0.077 0.000 1.025 108 R HN 0.043 nan 8.270 nan 0.000 0.469 109 L N 5.787 127.061 121.223 0.084 0.000 2.462 109 L HA 0.033 4.515 4.340 0.236 0.000 0.272 109 L C -0.031 176.868 176.870 0.049 0.000 1.166 109 L CA 0.418 55.300 54.840 0.071 0.000 0.880 109 L CB 0.629 42.723 42.059 0.059 0.000 1.142 109 L HN 0.794 nan 8.230 nan 0.000 0.473 110 L N 4.215 125.469 121.223 0.053 0.000 2.269 110 L HA 0.320 4.802 4.340 0.236 0.000 0.200 110 L C 0.945 177.826 176.870 0.019 0.000 1.069 110 L CA 0.755 55.615 54.840 0.035 0.000 0.804 110 L CB -0.755 41.329 42.059 0.042 0.000 0.987 110 L HN 0.773 nan 8.230 nan 0.000 0.468 111 R N -1.092 119.431 120.500 0.038 0.000 2.629 111 R HA 0.519 5.001 4.340 0.236 0.000 0.266 111 R C -0.824 175.446 176.300 -0.051 0.000 1.051 111 R CA -0.284 55.781 56.100 -0.059 0.000 0.895 111 R CB 1.844 32.053 30.300 -0.151 0.000 1.246 111 R HN 0.091 nan 8.270 nan 0.000 0.459 112 G N 1.771 110.479 108.800 -0.153 0.000 2.410 112 G HA2 0.549 4.651 3.960 0.236 0.000 0.330 112 G HA3 0.549 4.651 3.960 0.236 0.000 0.330 112 G C -1.639 173.123 174.900 -0.230 0.000 1.142 112 G CA -0.231 44.845 45.100 -0.039 0.000 0.902 112 G HN 0.374 nan 8.290 nan 0.000 0.491 113 Y N 0.549 120.916 120.300 0.110 0.000 2.391 113 Y HA 0.614 5.299 4.550 0.226 0.000 0.341 113 Y C -0.254 175.701 175.900 0.092 0.000 0.965 113 Y CA -1.145 57.015 58.100 0.099 0.000 1.067 113 Y CB 2.687 41.217 38.460 0.117 0.000 1.199 113 Y HN 0.352 nan 8.280 nan 0.000 0.450 114 L N 5.553 126.884 121.223 0.179 0.000 2.727 114 L HA 0.336 4.818 4.340 0.236 0.000 0.255 114 L C -1.696 175.234 176.870 0.099 0.000 0.983 114 L CA -0.211 54.664 54.840 0.058 0.000 0.945 114 L CB 1.242 43.320 42.059 0.031 0.000 1.242 114 L HN 0.972 nan 8.230 nan 0.000 0.449 115 Q N 2.954 122.719 119.800 -0.059 0.000 2.418 115 Q HA 0.737 5.219 4.340 0.236 0.000 0.282 115 Q C -1.934 173.997 176.000 -0.115 0.000 1.044 115 Q CA -0.826 55.041 55.803 0.106 0.000 0.813 115 Q CB 2.829 31.668 28.738 0.167 0.000 1.428 115 Q HN 0.314 nan 8.270 nan 0.000 0.402 116 F N -0.076 120.032 119.950 0.264 0.000 2.588 116 F HA 0.868 5.585 4.527 0.316 0.000 0.314 116 F C -0.501 175.464 175.800 0.276 0.000 1.069 116 F CA -0.826 57.335 58.000 0.268 0.000 0.931 116 F CB 2.447 41.631 39.000 0.307 0.000 1.260 116 F HN 0.829 nan 8.300 nan 0.000 0.465 117 A N 1.236 124.322 122.820 0.444 0.000 2.401 117 A HA 0.769 5.231 4.320 0.236 0.000 0.310 117 A C -2.409 175.397 177.584 0.370 0.000 1.075 117 A CA -0.678 51.576 52.037 0.361 0.000 0.746 117 A CB 1.451 20.589 19.000 0.230 0.000 1.277 117 A HN 0.689 nan 8.150 nan 0.000 0.425 118 Y N 1.138 121.533 120.300 0.158 0.000 2.376 118 Y HA 0.438 5.126 4.550 0.230 0.000 0.340 118 Y C 0.308 176.235 175.900 0.044 0.000 0.965 118 Y CA -0.955 57.176 58.100 0.052 0.000 1.078 118 Y CB 1.241 39.676 38.460 -0.041 0.000 1.193 118 Y HN 0.917 nan 8.280 nan 0.000 0.452 119 E N 3.493 123.492 120.200 -0.335 0.000 2.440 119 E HA -0.256 4.236 4.350 0.236 0.000 0.246 119 E C 1.095 177.646 176.600 -0.083 0.000 1.165 119 E CA 1.241 57.467 56.400 -0.290 0.000 0.726 119 E CB -1.775 27.667 29.700 -0.430 0.000 1.271 119 E HN 1.304 nan 8.360 nan 0.000 0.397 120 G N -0.335 108.469 108.800 0.007 0.000 2.168 120 G HA2 -0.391 3.711 3.960 0.236 0.000 0.263 120 G HA3 -0.391 3.711 3.960 0.236 0.000 0.263 120 G C 0.296 175.234 174.900 0.062 0.000 0.977 120 G CA 0.945 46.069 45.100 0.040 0.000 0.659 120 G HN 0.330 nan 8.290 nan 0.000 0.533 121 R N 0.561 121.116 120.500 0.091 0.000 2.589 121 R HA 0.512 4.994 4.340 0.236 0.000 0.293 121 R C -0.447 175.965 176.300 0.187 0.000 0.963 121 R CA -0.861 55.309 56.100 0.116 0.000 0.905 121 R CB 0.820 31.181 30.300 0.102 0.000 1.144 121 R HN 0.119 nan 8.270 nan 0.000 0.459 122 D N 1.713 122.213 120.400 0.168 0.000 2.525 122 D HA -0.107 4.675 4.640 0.236 0.000 0.235 122 D C -0.062 176.402 176.300 0.274 0.000 1.137 122 D CA 0.743 54.867 54.000 0.207 0.000 0.868 122 D CB 0.537 41.427 40.800 0.150 0.000 1.180 122 D HN 0.489 nan 8.370 nan 0.000 0.465 123 Y N 2.514 122.929 120.300 0.191 0.000 2.624 123 Y HA 0.379 5.069 4.550 0.234 0.000 0.260 123 Y C 0.229 176.192 175.900 0.105 0.000 1.090 123 Y CA 0.084 58.282 58.100 0.163 0.000 1.347 123 Y CB 0.651 39.223 38.460 0.186 0.000 1.349 123 Y HN 0.401 nan 8.280 nan 0.000 0.502 124 I N 0.667 121.415 120.570 0.296 0.000 2.802 124 I HA 0.664 4.976 4.170 0.236 0.000 0.298 124 I C -1.744 174.657 176.117 0.473 0.000 1.176 124 I CA -1.056 60.351 61.300 0.178 0.000 1.025 124 I CB 2.155 40.088 38.000 -0.113 0.000 1.243 124 I HN 0.214 nan 8.210 nan 0.000 0.424 125 A N 5.749 128.860 122.820 0.486 0.000 2.549 125 A HA 0.648 5.110 4.320 0.236 0.000 0.297 125 A C -1.903 176.000 177.584 0.531 0.000 1.061 125 A CA -0.496 51.849 52.037 0.513 0.000 0.690 125 A CB 1.690 20.868 19.000 0.297 0.000 1.287 125 A HN 0.589 nan 8.150 nan 0.000 0.402 126 L N 2.034 123.456 121.223 0.333 0.000 2.331 126 L HA 0.352 4.834 4.340 0.236 0.000 0.278 126 L C 0.209 177.014 176.870 -0.108 0.000 1.106 126 L CA -0.140 54.581 54.840 -0.198 0.000 0.824 126 L CB 0.278 42.113 42.059 -0.374 0.000 1.142 126 L HN 0.736 nan 8.230 nan 0.000 0.443 127 N N 2.793 121.393 118.700 -0.166 0.000 2.317 127 N HA -0.024 4.858 4.740 0.236 0.000 0.245 127 N C 0.634 176.069 175.510 -0.125 0.000 1.294 127 N CA -0.105 52.886 53.050 -0.098 0.000 0.924 127 N CB 0.337 38.777 38.487 -0.079 0.000 1.186 127 N HN 0.708 nan 8.380 nan 0.000 0.495 128 E N -0.028 120.109 120.200 -0.106 0.000 2.338 128 E HA -0.149 4.343 4.350 0.236 0.000 0.197 128 E C 0.017 176.556 176.600 -0.101 0.000 1.007 128 E CA 0.722 57.048 56.400 -0.124 0.000 0.849 128 E CB 0.099 29.736 29.700 -0.106 0.000 0.774 128 E HN 0.485 nan 8.360 nan 0.000 0.506 129 D N 0.081 120.426 120.400 -0.090 0.000 2.340 129 D HA -0.090 4.692 4.640 0.236 0.000 0.220 129 D C 0.650 176.898 176.300 -0.085 0.000 1.039 129 D CA -0.020 53.936 54.000 -0.073 0.000 0.866 129 D CB 0.110 40.875 40.800 -0.058 0.000 0.913 129 D HN 0.094 nan 8.370 nan 0.000 0.523 130 L N -0.633 120.519 121.223 -0.118 0.000 3.976 130 L HA -0.266 4.215 4.340 0.236 0.000 0.418 130 L C 1.089 177.874 176.870 -0.142 0.000 1.177 130 L CA 1.141 55.907 54.840 -0.124 0.000 0.968 130 L CB -2.154 39.874 42.059 -0.052 0.000 1.933 130 L HN 0.127 nan 8.230 nan 0.000 0.976 131 K N -2.097 118.198 120.400 -0.176 0.000 2.493 131 K HA 0.276 4.737 4.320 0.236 0.000 0.201 131 K C 0.733 177.208 176.600 -0.207 0.000 1.355 131 K CA 0.844 57.047 56.287 -0.140 0.000 0.953 131 K CB 0.888 33.352 32.500 -0.059 0.000 1.316 131 K HN 0.427 nan 8.250 nan 0.000 0.522 132 T N -1.369 113.045 114.554 -0.234 0.000 2.912 132 T HA 0.512 5.004 4.350 0.236 0.000 0.288 132 T C -0.787 173.747 174.700 -0.276 0.000 1.030 132 T CA -0.833 61.161 62.100 -0.177 0.000 1.020 132 T CB 1.189 70.039 68.868 -0.029 0.000 1.056 132 T HN 0.052 nan 8.240 nan 0.000 0.480 133 W N 0.238 121.599 121.300 0.101 0.000 2.509 133 W HA 0.594 5.383 4.660 0.215 0.000 0.351 133 W C 0.041 176.588 176.519 0.047 0.000 1.107 133 W CA -0.701 56.706 57.345 0.102 0.000 1.264 133 W CB 1.565 31.098 29.460 0.121 0.000 1.312 133 W HN 0.530 nan 8.180 nan 0.000 0.608 134 T N 2.116 116.861 114.554 0.318 0.000 2.864 134 T HA 0.592 5.084 4.350 0.236 0.000 0.299 134 T C -0.694 174.071 174.700 0.108 0.000 1.011 134 T CA -0.475 61.721 62.100 0.160 0.000 0.975 134 T CB 0.530 69.471 68.868 0.122 0.000 0.962 134 T HN 0.477 nan 8.240 nan 0.000 0.448 135 A N 2.289 125.112 122.820 0.004 0.000 2.276 135 A HA 0.783 5.245 4.320 0.236 0.000 0.316 135 A C 1.301 178.810 177.584 -0.125 0.000 1.229 135 A CA -0.440 51.513 52.037 -0.140 0.000 0.851 135 A CB 0.628 19.484 19.000 -0.239 0.000 1.165 135 A HN 0.932 nan 8.150 nan 0.000 0.513 136 A N 2.421 125.159 122.820 -0.137 0.000 1.873 136 A HA 0.179 4.640 4.320 0.236 0.000 0.215 136 A C 0.885 178.428 177.584 -0.068 0.000 1.186 136 A CA 1.953 53.954 52.037 -0.061 0.000 0.616 136 A CB -0.380 18.623 19.000 0.005 0.000 0.823 136 A HN 0.899 nan 8.150 nan 0.000 0.442 137 D N -3.837 116.485 120.400 -0.129 0.000 2.758 137 D HA 0.285 5.066 4.640 0.236 0.000 0.279 137 D C 0.892 177.084 176.300 -0.180 0.000 1.111 137 D CA -0.595 53.352 54.000 -0.088 0.000 1.109 137 D CB -0.064 40.754 40.800 0.030 0.000 1.428 137 D HN -0.044 nan 8.370 nan 0.000 0.586 138 M N -0.187 119.322 119.600 -0.151 0.000 2.149 138 M HA -0.129 4.492 4.480 0.236 0.000 0.261 138 M C 1.701 177.795 176.300 -0.344 0.000 1.064 138 M CA 2.016 57.191 55.300 -0.208 0.000 1.102 138 M CB -0.349 32.158 32.600 -0.156 0.000 1.369 138 M HN 0.593 nan 8.290 nan 0.000 0.408 139 A N 0.291 122.857 122.820 -0.424 0.000 1.845 139 A HA -0.074 4.388 4.320 0.236 0.000 0.215 139 A C 2.327 179.530 177.584 -0.634 0.000 1.195 139 A CA 2.039 53.713 52.037 -0.604 0.000 0.616 139 A CB -1.331 17.229 19.000 -0.733 0.000 0.832 139 A HN 0.621 nan 8.150 nan 0.000 0.443 140 A N -0.918 121.461 122.820 -0.734 0.000 1.971 140 A HA -0.310 4.152 4.320 0.236 0.000 0.222 140 A C 2.043 179.247 177.584 -0.634 0.000 1.182 140 A CA 2.133 53.570 52.037 -0.999 0.000 0.649 140 A CB -0.614 17.876 19.000 -0.850 0.000 0.818 140 A HN 0.559 nan 8.150 nan 0.000 0.458 141 Q N -0.391 119.128 119.800 -0.468 0.000 2.096 141 Q HA -0.131 4.351 4.340 0.236 0.000 0.204 141 Q C 2.107 177.867 176.000 -0.400 0.000 0.982 141 Q CA 1.594 57.183 55.803 -0.357 0.000 0.850 141 Q CB -0.591 27.986 28.738 -0.267 0.000 0.901 141 Q HN 0.811 nan 8.270 nan 0.000 0.422 142 I N 0.437 120.696 120.570 -0.519 0.000 2.286 142 I HA -0.233 4.078 4.170 0.236 0.000 0.248 142 I C 2.046 177.858 176.117 -0.508 0.000 1.115 142 I CA 1.275 62.254 61.300 -0.536 0.000 1.392 142 I CB -0.324 37.178 38.000 -0.831 0.000 1.065 142 I HN 0.142 nan 8.210 nan 0.000 0.418 143 T N 0.142 114.327 114.554 -0.615 0.000 2.857 143 T HA -0.136 4.356 4.350 0.236 0.000 0.266 143 T C 2.069 176.229 174.700 -0.901 0.000 1.048 143 T CA 0.839 62.488 62.100 -0.752 0.000 1.139 143 T CB -0.201 68.189 68.868 -0.798 0.000 0.874 143 T HN 0.248 nan 8.240 nan 0.000 0.455 144 R N 1.089 121.182 120.500 -0.679 0.000 2.080 144 R HA -0.080 4.402 4.340 0.236 0.000 0.236 144 R C 2.518 178.651 176.300 -0.278 0.000 1.137 144 R CA 1.258 57.053 56.100 -0.509 0.000 0.943 144 R CB -0.090 30.043 30.300 -0.279 0.000 0.846 144 R HN 0.277 nan 8.270 nan 0.000 0.431 145 R N 0.665 121.035 120.500 -0.216 0.000 2.081 145 R HA -0.137 4.345 4.340 0.236 0.000 0.235 145 R C 2.325 178.595 176.300 -0.049 0.000 1.131 145 R CA 1.188 57.228 56.100 -0.099 0.000 0.960 145 R CB -0.546 29.686 30.300 -0.112 0.000 0.856 145 R HN 0.282 nan 8.270 nan 0.000 0.436 146 K N 0.065 120.406 120.400 -0.098 0.000 2.032 146 K HA -0.182 4.279 4.320 0.236 0.000 0.209 146 K C 1.891 178.614 176.600 0.205 0.000 1.048 146 K CA 1.588 57.889 56.287 0.024 0.000 0.927 146 K CB -0.096 32.400 32.500 -0.007 0.000 0.712 146 K HN 0.128 nan 8.250 nan 0.000 0.441 147 W N 1.621 122.828 121.300 -0.155 0.000 2.436 147 W HA -0.022 4.775 4.660 0.229 0.000 0.284 147 W C 1.835 178.383 176.519 0.049 0.000 1.225 147 W CA 0.540 57.814 57.345 -0.119 0.000 1.271 147 W CB -0.570 28.624 29.460 -0.442 0.000 1.114 147 W HN 0.268 nan 8.180 nan 0.000 0.559 148 E N -0.019 120.340 120.200 0.266 0.000 2.106 148 E HA -0.197 4.295 4.350 0.236 0.000 0.192 148 E C 1.912 178.626 176.600 0.190 0.000 0.984 148 E CA 1.184 57.755 56.400 0.284 0.000 0.806 148 E CB -0.349 29.482 29.700 0.218 0.000 0.750 148 E HN 0.450 nan 8.360 nan 0.000 0.458 149 Q N 0.308 120.187 119.800 0.132 0.000 2.245 149 Q HA -0.046 4.436 4.340 0.236 0.000 0.201 149 Q C 2.131 178.181 176.000 0.083 0.000 0.955 149 Q CA 1.337 57.194 55.803 0.090 0.000 0.870 149 Q CB 0.159 28.932 28.738 0.058 0.000 0.945 149 Q HN 0.189 nan 8.270 nan 0.000 0.461 150 S N -0.767 114.993 115.700 0.099 0.000 2.524 150 S HA 0.214 4.826 4.470 0.236 0.000 0.216 150 S C 1.298 175.915 174.600 0.029 0.000 0.987 150 S CA 0.201 58.429 58.200 0.046 0.000 0.909 150 S CB 0.401 63.621 63.200 0.033 0.000 0.781 150 S HN 0.436 nan 8.310 nan 0.000 0.521 151 G N 1.191 110.059 108.800 0.114 0.000 2.298 151 G HA2 -0.110 3.992 3.960 0.236 0.000 0.287 151 G HA3 -0.110 3.992 3.960 0.236 0.000 0.287 151 G C 0.744 175.719 174.900 0.125 0.000 1.075 151 G CA 0.176 45.363 45.100 0.144 0.000 0.960 151 G HN 1.008 nan 8.290 nan 0.000 0.502 152 A N -0.136 122.797 122.820 0.189 0.000 1.929 152 A HA 0.445 4.907 4.320 0.236 0.000 0.216 152 A C 2.818 180.630 177.584 0.379 0.000 1.176 152 A CA 2.116 54.223 52.037 0.116 0.000 0.628 152 A CB -0.633 18.365 19.000 -0.004 0.000 0.816 152 A HN 1.947 nan 8.150 nan 0.000 0.444 153 A N 0.296 123.481 122.820 0.609 0.000 1.948 153 A HA -0.220 4.241 4.320 0.236 0.000 0.220 153 A C 1.799 179.521 177.584 0.230 0.000 1.177 153 A CA 2.028 54.288 52.037 0.373 0.000 0.636 153 A CB -0.536 18.507 19.000 0.072 0.000 0.815 153 A HN 0.561 nan 8.150 nan 0.000 0.449 154 E N -1.221 119.115 120.200 0.225 0.000 2.338 154 E HA -0.111 4.381 4.350 0.236 0.000 0.197 154 E C 1.599 178.254 176.600 0.091 0.000 1.007 154 E CA 1.171 57.660 56.400 0.149 0.000 0.849 154 E CB -0.191 29.598 29.700 0.149 0.000 0.774 154 E HN 0.819 nan 8.360 nan 0.000 0.506 155 H N -1.943 117.117 119.070 -0.016 0.000 2.486 155 H HA 0.087 4.782 4.556 0.231 0.000 0.287 155 H C 0.887 176.168 175.328 -0.078 0.000 1.010 155 H CA 0.781 56.771 56.048 -0.098 0.000 1.324 155 H CB 0.089 29.718 29.762 -0.221 0.000 1.446 155 H HN 0.168 nan 8.280 nan 0.000 0.537 156 Y N 0.851 121.271 120.300 0.200 0.000 2.286 156 Y HA -0.064 4.624 4.550 0.230 0.000 0.293 156 Y C 2.450 178.460 175.900 0.185 0.000 1.124 156 Y CA 0.958 59.172 58.100 0.190 0.000 1.178 156 Y CB -0.002 38.574 38.460 0.193 0.000 1.010 156 Y HN 0.060 nan 8.280 nan 0.000 0.536 157 K N 0.559 121.111 120.400 0.253 0.000 2.063 157 K HA -0.204 4.258 4.320 0.236 0.000 0.208 157 K C 2.258 178.919 176.600 0.101 0.000 1.048 157 K CA 1.266 57.634 56.287 0.135 0.000 0.928 157 K CB -0.289 32.251 32.500 0.066 0.000 0.713 157 K HN 0.236 nan 8.250 nan 0.000 0.442 158 A N 0.638 123.503 122.820 0.075 0.000 1.865 158 A HA -0.224 4.238 4.320 0.236 0.000 0.217 158 A C 2.111 179.748 177.584 0.088 0.000 1.191 158 A CA 1.682 53.739 52.037 0.033 0.000 0.623 158 A CB -1.099 17.874 19.000 -0.046 0.000 0.826 158 A HN 0.637 nan 8.150 nan 0.000 0.444 159 Y N 0.672 121.002 120.300 0.050 0.000 2.165 159 Y HA -0.186 4.532 4.550 0.280 0.000 0.286 159 Y C 1.878 177.845 175.900 0.112 0.000 1.155 159 Y CA 1.970 60.117 58.100 0.078 0.000 1.164 159 Y CB -0.355 38.160 38.460 0.091 0.000 0.978 159 Y HN 0.215 nan 8.280 nan 0.000 0.513 160 L N -0.020 121.194 121.223 -0.016 0.000 2.056 160 L HA -0.161 4.321 4.340 0.236 0.000 0.207 160 L C 2.234 179.059 176.870 -0.075 0.000 1.078 160 L CA 1.816 56.608 54.840 -0.080 0.000 0.749 160 L CB -0.507 41.625 42.059 0.121 0.000 0.901 160 L HN 0.224 nan 8.230 nan 0.000 0.433 161 E N -0.408 119.777 120.200 -0.025 0.000 2.371 161 E HA -0.011 4.481 4.350 0.236 0.000 0.194 161 E C 1.768 178.354 176.600 -0.024 0.000 1.012 161 E CA 0.559 56.951 56.400 -0.013 0.000 0.860 161 E CB 0.160 29.860 29.700 0.001 0.000 0.811 161 E HN 0.535 nan 8.360 nan 0.000 0.502 162 G N 1.047 109.820 108.800 -0.044 0.000 2.534 162 G HA2 -0.126 3.976 3.960 0.236 0.000 0.224 162 G HA3 -0.126 3.976 3.960 0.236 0.000 0.224 162 G C 1.154 176.041 174.900 -0.023 0.000 1.822 162 G CA 0.067 45.153 45.100 -0.024 0.000 0.805 162 G HN 0.121 nan 8.290 nan 0.000 0.649 163 E N -0.501 119.697 120.200 -0.003 0.000 2.114 163 E HA -0.230 4.262 4.350 0.236 0.000 0.199 163 E C 2.376 179.000 176.600 0.041 0.000 1.008 163 E CA 1.575 58.052 56.400 0.128 0.000 0.810 163 E CB -0.334 29.487 29.700 0.202 0.000 0.739 163 E HN 0.329 nan 8.360 nan 0.000 0.456 164 c N -0.467 117.906 118.600 -0.378 0.000 2.429 164 c HA -0.085 4.626 4.570 0.236 0.000 0.277 164 c C 2.571 176.670 174.090 0.015 0.000 1.262 164 c CA 1.031 57.203 56.329 -0.261 0.000 1.733 164 c CB -0.772 41.461 42.510 -0.463 0.000 2.010 164 c HN 0.388 nan 8.230 nan 0.000 0.483 165 V N 0.699 120.614 119.914 0.000 0.000 2.346 165 V HA -0.155 4.107 4.120 0.236 0.000 0.244 165 V C 2.419 178.543 176.094 0.050 0.000 1.037 165 V CA 2.131 64.466 62.300 0.057 0.000 1.029 165 V CB -0.991 30.863 31.823 0.051 0.000 0.663 165 V HN 0.632 nan 8.190 nan 0.000 0.454 166 E N -0.377 119.827 120.200 0.006 0.000 2.019 166 E HA -0.313 4.178 4.350 0.236 0.000 0.208 166 E C 2.045 178.531 176.600 -0.191 0.000 1.030 166 E CA 2.659 58.994 56.400 -0.108 0.000 0.856 166 E CB -0.333 29.294 29.700 -0.122 0.000 0.781 166 E HN 0.640 nan 8.360 nan 0.000 0.471 167 W N 0.635 121.837 121.300 -0.162 0.000 2.342 167 W HA -0.155 4.658 4.660 0.255 0.000 0.297 167 W C 2.397 178.570 176.519 -0.576 0.000 1.213 167 W CA 0.852 57.975 57.345 -0.369 0.000 1.251 167 W CB -0.676 28.630 29.460 -0.256 0.000 1.136 167 W HN 0.308 nan 8.180 nan 0.000 0.526 168 L N -0.395 120.825 121.223 -0.005 0.000 2.046 168 L HA -0.235 4.247 4.340 0.236 0.000 0.208 168 L C 2.482 179.354 176.870 0.002 0.000 1.077 168 L CA 2.142 57.027 54.840 0.075 0.000 0.747 168 L CB -1.360 40.803 42.059 0.172 0.000 0.896 168 L HN 0.070 nan 8.230 nan 0.000 0.432 169 H N 0.160 119.162 119.070 -0.114 0.000 2.293 169 H HA -0.156 4.541 4.556 0.235 0.000 0.300 169 H C 2.409 177.567 175.328 -0.283 0.000 1.082 169 H CA 1.876 57.793 56.048 -0.219 0.000 1.308 169 H CB -0.054 29.509 29.762 -0.331 0.000 1.375 169 H HN 0.260 nan 8.280 nan 0.000 0.495 170 R N 0.244 120.638 120.500 -0.176 0.000 2.133 170 R HA -0.202 4.279 4.340 0.236 0.000 0.247 170 R C 1.968 178.220 176.300 -0.079 0.000 1.151 170 R CA 1.687 57.636 56.100 -0.253 0.000 0.971 170 R CB -0.526 29.487 30.300 -0.478 0.000 0.866 170 R HN 0.349 nan 8.270 nan 0.000 0.447 171 Y N 0.508 120.832 120.300 0.039 0.000 2.153 171 Y HA -0.073 4.612 4.550 0.225 0.000 0.289 171 Y C 2.471 178.231 175.900 -0.234 0.000 1.127 171 Y CA 0.767 58.880 58.100 0.022 0.000 1.131 171 Y CB -0.979 37.541 38.460 0.100 0.000 0.995 171 Y HN -0.057 nan 8.280 nan 0.000 0.505 172 L N 0.068 121.239 121.223 -0.085 0.000 2.043 172 L HA -0.309 4.173 4.340 0.236 0.000 0.212 172 L C 2.488 179.258 176.870 -0.167 0.000 1.075 172 L CA 1.845 56.554 54.840 -0.218 0.000 0.752 172 L CB -0.608 41.345 42.059 -0.177 0.000 0.891 172 L HN 0.143 nan 8.230 nan 0.000 0.432 173 K N -0.013 120.328 120.400 -0.099 0.000 2.032 173 K HA -0.190 4.272 4.320 0.236 0.000 0.209 173 K C 1.970 178.523 176.600 -0.078 0.000 1.048 173 K CA 1.736 57.974 56.287 -0.083 0.000 0.927 173 K CB 0.001 32.441 32.500 -0.101 0.000 0.712 173 K HN 0.284 nan 8.250 nan 0.000 0.441 174 N N -0.790 117.879 118.700 -0.053 0.000 2.270 174 N HA -0.058 4.824 4.740 0.236 0.000 0.181 174 N C 1.197 176.641 175.510 -0.109 0.000 1.016 174 N CA 1.360 54.411 53.050 0.002 0.000 0.870 174 N CB 0.219 38.801 38.487 0.158 0.000 0.979 174 N HN 0.296 nan 8.380 nan 0.000 0.431 175 G N 0.719 109.248 108.800 -0.450 0.000 3.899 175 G HA2 -0.033 4.069 3.960 0.236 0.000 0.293 175 G HA3 -0.033 4.069 3.960 0.236 0.000 0.293 175 G C 1.049 175.566 174.900 -0.639 0.000 1.054 175 G CA -0.313 44.237 45.100 -0.917 0.000 0.846 175 G HN 0.257 nan 8.290 nan 0.000 0.525 176 N N 1.450 119.958 118.700 -0.320 0.000 2.142 176 N HA -0.077 4.804 4.740 0.236 0.000 0.186 176 N C 2.209 177.659 175.510 -0.101 0.000 1.023 176 N CA 1.320 54.265 53.050 -0.174 0.000 0.852 176 N CB -0.551 37.898 38.487 -0.065 0.000 0.998 176 N HN 0.133 nan 8.380 nan 0.000 0.424 177 A N 0.537 123.310 122.820 -0.078 0.000 1.917 177 A HA -0.139 4.323 4.320 0.236 0.000 0.219 177 A C 2.361 179.945 177.584 -0.001 0.000 1.182 177 A CA 2.338 54.363 52.037 -0.019 0.000 0.633 177 A CB -1.253 17.746 19.000 -0.001 0.000 0.819 177 A HN 0.500 nan 8.150 nan 0.000 0.448 178 T N 0.037 114.574 114.554 -0.028 0.000 2.698 178 T HA -0.030 4.461 4.350 0.236 0.000 0.260 178 T C 1.779 176.520 174.700 0.068 0.000 1.044 178 T CA 1.243 63.375 62.100 0.053 0.000 1.149 178 T CB -0.345 68.622 68.868 0.164 0.000 0.864 178 T HN 0.177 nan 8.240 nan 0.000 0.419 179 L N 0.925 122.144 121.223 -0.008 0.000 1.978 179 L HA -0.071 4.411 4.340 0.236 0.000 0.218 179 L C 2.385 179.323 176.870 0.114 0.000 1.075 179 L CA 1.455 56.337 54.840 0.069 0.000 0.767 179 L CB -1.515 40.524 42.059 -0.033 0.000 0.890 179 L HN 0.196 nan 8.230 nan 0.000 0.434 180 L N -0.285 120.974 121.223 0.060 0.000 2.189 180 L HA -0.165 4.317 4.340 0.236 0.000 0.214 180 L C 1.632 178.564 176.870 0.104 0.000 1.097 180 L CA 0.965 55.845 54.840 0.067 0.000 0.764 180 L CB -0.728 41.355 42.059 0.039 0.000 0.900 180 L HN 0.299 nan 8.230 nan 0.000 0.436 181 R N 1.257 121.829 120.500 0.121 0.000 2.504 181 R HA -0.009 4.473 4.340 0.236 0.000 0.291 181 R C -0.521 175.923 176.300 0.239 0.000 0.974 181 R CA 0.969 57.155 56.100 0.143 0.000 1.077 181 R CB -0.349 30.017 30.300 0.111 0.000 0.926 181 R HN 0.330 nan 8.270 nan 0.000 0.407 182 T N 0.307 114.996 114.554 0.224 0.000 2.926 182 T HA 0.443 4.935 4.350 0.236 0.000 0.289 182 T C -0.775 174.109 174.700 0.307 0.000 1.054 182 T CA -0.986 61.303 62.100 0.314 0.000 1.015 182 T CB 2.169 71.166 68.868 0.214 0.000 1.167 182 T HN 0.507 nan 8.240 nan 0.000 0.526 183 D N 1.336 121.981 120.400 0.407 0.000 2.473 183 D HA 0.351 5.133 4.640 0.236 0.000 0.253 183 D C -0.507 175.981 176.300 0.313 0.000 1.233 183 D CA -0.351 53.838 54.000 0.315 0.000 0.908 183 D CB 1.955 42.940 40.800 0.309 0.000 1.170 183 D HN 0.512 nan 8.370 nan 0.000 0.558 184 S N 3.293 119.135 115.700 0.237 0.000 2.552 184 S HA 0.143 4.755 4.470 0.236 0.000 0.289 184 S C -1.953 172.729 174.600 0.137 0.000 1.304 184 S CA -0.651 57.667 58.200 0.197 0.000 1.063 184 S CB 0.552 63.838 63.200 0.142 0.000 0.848 184 S HN 0.366 nan 8.310 nan 0.000 0.499 185 P HA 0.287 nan 4.420 nan 0.000 0.274 185 P C -1.043 176.328 177.300 0.118 0.000 1.237 185 P CA -0.527 62.646 63.100 0.123 0.000 0.793 185 P CB 0.650 32.285 31.700 -0.109 0.000 0.977 186 K N 0.841 121.343 120.400 0.171 0.000 2.323 186 K HA 0.695 5.157 4.320 0.236 0.000 0.259 186 K C -0.552 176.168 176.600 0.200 0.000 0.947 186 K CA -0.534 55.840 56.287 0.144 0.000 0.819 186 K CB 1.859 34.435 32.500 0.125 0.000 1.109 186 K HN 0.508 nan 8.250 nan 0.000 0.429 187 A N 2.674 125.599 122.820 0.174 0.000 2.384 187 A HA 0.769 5.231 4.320 0.236 0.000 0.312 187 A C -1.308 176.453 177.584 0.294 0.000 1.113 187 A CA -0.573 51.600 52.037 0.226 0.000 0.779 187 A CB 0.951 20.010 19.000 0.100 0.000 1.307 187 A HN 0.907 nan 8.150 nan 0.000 0.436 188 H N -1.374 117.811 119.070 0.191 0.000 3.003 188 H HA 0.632 5.329 4.556 0.236 0.000 0.327 188 H C -2.331 173.188 175.328 0.318 0.000 1.353 188 H CA -0.791 55.380 56.048 0.204 0.000 1.142 188 H CB 0.625 30.481 29.762 0.155 0.000 1.864 188 H HN 0.519 nan 8.280 nan 0.000 0.529 189 V N 2.083 122.151 119.914 0.256 0.000 2.513 189 V HA 0.442 4.704 4.120 0.236 0.000 0.299 189 V C 0.333 176.585 176.094 0.264 0.000 1.035 189 V CA -0.294 62.161 62.300 0.259 0.000 0.889 189 V CB 1.583 33.634 31.823 0.380 0.000 0.988 189 V HN 0.994 nan 8.190 nan 0.000 0.440 190 T N 0.536 115.160 114.554 0.116 0.000 2.888 190 T HA 0.541 5.032 4.350 0.236 0.000 0.284 190 T C -0.628 173.651 174.700 -0.702 0.000 1.017 190 T CA -0.595 61.411 62.100 -0.157 0.000 1.022 190 T CB 1.360 70.358 68.868 0.217 0.000 1.013 190 T HN 0.770 nan 8.240 nan 0.000 0.465 191 H N 1.128 119.414 119.070 -1.308 0.000 2.459 191 H HA 0.468 5.165 4.556 0.236 0.000 0.332 191 H C -0.916 173.712 175.328 -1.166 0.000 1.094 191 H CA -0.808 54.471 56.048 -1.283 0.000 1.224 191 H CB 0.697 29.537 29.762 -1.537 0.000 1.449 191 H HN 0.810 nan 8.280 nan 0.000 0.484 192 H N 4.471 123.461 119.070 -0.133 0.000 2.856 192 H HA 0.152 4.850 4.556 0.236 0.000 0.355 192 H C -2.074 173.141 175.328 -0.188 0.000 1.079 192 H CA -2.245 53.685 56.048 -0.197 0.000 1.240 192 H CB 1.768 31.441 29.762 -0.148 0.000 1.701 192 H HN 0.582 nan 8.280 nan 0.000 0.527 193 P HA -0.092 nan 4.420 nan 0.000 0.249 193 P C 0.591 177.861 177.300 -0.050 0.000 1.227 193 P CA 0.408 63.445 63.100 -0.106 0.000 0.753 193 P CB -0.022 31.624 31.700 -0.091 0.000 0.966 194 R N -0.169 120.312 120.500 -0.032 0.000 2.504 194 R HA -0.037 4.444 4.340 0.236 0.000 0.224 194 R C 0.396 176.675 176.300 -0.035 0.000 1.272 194 R CA 0.594 56.673 56.100 -0.035 0.000 1.276 194 R CB -0.695 29.579 30.300 -0.043 0.000 0.751 194 R HN 0.235 nan 8.270 nan 0.000 0.503 195 S N -1.393 114.288 115.700 -0.032 0.000 2.732 195 S HA 0.021 4.633 4.470 0.236 0.000 0.276 195 S C -1.707 172.882 174.600 -0.019 0.000 0.917 195 S CA -1.029 57.156 58.200 -0.025 0.000 0.985 195 S CB 0.596 63.780 63.200 -0.027 0.000 1.244 195 S HN 0.174 nan 8.310 nan 0.000 0.458 196 K N 0.802 121.193 120.400 -0.014 0.000 2.143 196 K HA 0.532 4.994 4.320 0.236 0.000 0.272 196 K C 1.280 177.878 176.600 -0.003 0.000 1.001 196 K CA 0.670 56.953 56.287 -0.007 0.000 0.915 196 K CB 0.632 33.129 32.500 -0.005 0.000 1.047 196 K HN 1.624 nan 8.250 nan 0.000 0.458 197 G N 2.405 111.207 108.800 0.004 0.000 2.377 197 G HA2 -0.259 3.843 3.960 0.236 0.000 0.250 197 G HA3 -0.259 3.843 3.960 0.236 0.000 0.250 197 G C 0.111 175.012 174.900 0.002 0.000 1.039 197 G CA 0.520 45.624 45.100 0.006 0.000 0.625 197 G HN 0.648 nan 8.290 nan 0.000 0.526 198 E N -1.313 118.883 120.200 -0.008 0.000 2.447 198 E HA 0.810 5.302 4.350 0.236 0.000 0.251 198 E C -0.848 175.738 176.600 -0.022 0.000 0.910 198 E CA -0.340 56.046 56.400 -0.024 0.000 0.841 198 E CB 2.617 32.294 29.700 -0.038 0.000 1.403 198 E HN 0.675 nan 8.360 nan 0.000 0.400 199 V N -0.406 119.475 119.914 -0.054 0.000 3.298 199 V HA 0.268 4.530 4.120 0.236 0.000 0.276 199 V C -1.825 174.202 176.094 -0.111 0.000 1.699 199 V CA -0.401 61.877 62.300 -0.038 0.000 1.039 199 V CB 2.380 34.246 31.823 0.072 0.000 1.243 199 V HN 0.725 nan 8.190 nan 0.000 0.472 200 T N 4.239 118.744 114.554 -0.082 0.000 2.841 200 T HA 0.712 5.203 4.350 0.236 0.000 0.283 200 T C -0.953 173.640 174.700 -0.179 0.000 1.000 200 T CA -0.319 61.696 62.100 -0.142 0.000 0.977 200 T CB 1.206 70.030 68.868 -0.073 0.000 0.979 200 T HN 0.553 nan 8.240 nan 0.000 0.446 201 L N 2.909 123.946 121.223 -0.310 0.000 2.341 201 L HA 0.631 5.112 4.340 0.236 0.000 0.278 201 L C 0.069 176.883 176.870 -0.093 0.000 1.005 201 L CA -0.853 53.811 54.840 -0.295 0.000 0.818 201 L CB 2.030 43.808 42.059 -0.468 0.000 1.259 201 L HN 0.370 nan 8.230 nan 0.000 0.418 202 R N 2.104 122.625 120.500 0.034 0.000 2.437 202 R HA 0.432 4.914 4.340 0.236 0.000 0.310 202 R C -1.284 175.071 176.300 0.091 0.000 0.955 202 R CA -0.431 55.652 56.100 -0.030 0.000 0.851 202 R CB 1.760 31.830 30.300 -0.384 0.000 1.161 202 R HN 0.680 nan 8.270 nan 0.000 0.446 203 c N 6.451 125.151 118.600 0.166 0.000 2.265 203 c HA 0.502 5.213 4.570 0.236 0.000 0.332 203 c C -0.845 173.210 174.090 -0.059 0.000 1.248 203 c CA -0.676 55.662 56.329 0.014 0.000 1.727 203 c CB -0.649 41.672 42.510 -0.315 0.000 2.348 203 c HN 0.832 nan 8.230 nan 0.000 0.519 204 W N 4.355 125.600 121.300 -0.092 0.000 2.417 204 W HA 0.596 5.397 4.660 0.235 0.000 0.317 204 W C 0.054 176.635 176.519 0.105 0.000 1.121 204 W CA -0.421 56.938 57.345 0.024 0.000 1.208 204 W CB 1.195 30.570 29.460 -0.141 0.000 1.253 204 W HN 0.884 nan 8.180 nan 0.000 0.533 205 A N 4.618 127.707 122.820 0.448 0.000 2.332 205 A HA 0.852 5.313 4.320 0.236 0.000 0.300 205 A C -1.357 176.583 177.584 0.593 0.000 1.153 205 A CA -0.591 51.677 52.037 0.386 0.000 0.764 205 A CB 0.480 19.592 19.000 0.187 0.000 1.174 205 A HN 0.687 nan 8.150 nan 0.000 0.467 206 L N 1.284 122.805 121.223 0.496 0.000 2.354 206 L HA 0.721 5.203 4.340 0.236 0.000 0.264 206 L C 1.138 178.164 176.870 0.261 0.000 1.008 206 L CA -0.468 54.589 54.840 0.363 0.000 0.819 206 L CB 2.058 44.284 42.059 0.278 0.000 1.339 206 L HN 1.182 nan 8.230 nan 0.000 0.420 207 G N 1.872 110.711 108.800 0.065 0.000 2.356 207 G HA2 -0.298 3.804 3.960 0.236 0.000 0.296 207 G HA3 -0.298 3.804 3.960 0.236 0.000 0.296 207 G C -0.430 174.528 174.900 0.097 0.000 1.022 207 G CA 0.639 45.754 45.100 0.026 0.000 0.961 207 G HN 0.526 nan 8.290 nan 0.000 0.510 208 F N -1.590 118.425 119.950 0.108 0.000 2.492 208 F HA 0.857 5.525 4.527 0.236 0.000 0.327 208 F C -0.363 175.584 175.800 0.244 0.000 1.079 208 F CA -3.034 54.978 58.000 0.020 0.000 0.967 208 F CB 1.380 40.160 39.000 -0.366 0.000 1.169 208 F HN 0.134 nan 8.300 nan 0.000 0.472 209 Y N 3.644 124.177 120.300 0.389 0.000 2.441 209 Y HA 0.536 5.226 4.550 0.233 0.000 0.334 209 Y C -2.859 173.320 175.900 0.465 0.000 1.061 209 Y CA -2.498 55.851 58.100 0.414 0.000 1.032 209 Y CB 2.536 41.180 38.460 0.307 0.000 1.266 209 Y HN 0.532 nan 8.280 nan 0.000 0.441 210 P HA 0.136 nan 4.420 nan 0.000 0.277 210 P C -0.019 177.151 177.300 -0.216 0.000 1.276 210 P CA 0.468 63.100 63.100 -0.781 0.000 0.788 210 P CB 1.001 32.325 31.700 -0.627 0.000 1.114 211 A N -0.000 122.433 122.820 -0.645 0.000 1.940 211 A HA -0.146 4.316 4.320 0.236 0.000 0.219 211 A C 0.830 178.407 177.584 -0.012 0.000 1.176 211 A CA 1.328 53.025 52.037 -0.567 0.000 0.631 211 A CB -1.388 17.026 19.000 -0.976 0.000 0.814 211 A HN 0.530 nan 8.150 nan 0.000 0.446 212 D N -0.192 120.163 120.400 -0.076 0.000 2.520 212 D HA 0.291 5.073 4.640 0.236 0.000 0.243 212 D C -0.344 175.988 176.300 0.053 0.000 1.160 212 D CA 1.038 55.017 54.000 -0.035 0.000 0.877 212 D CB 0.610 41.350 40.800 -0.098 0.000 1.150 212 D HN 0.435 nan 8.370 nan 0.000 0.494 213 I N 0.610 121.170 120.570 -0.016 0.000 3.149 213 I HA 0.228 4.539 4.170 0.236 0.000 0.310 213 I C -1.289 174.789 176.117 -0.063 0.000 1.343 213 I CA -0.353 60.890 61.300 -0.094 0.000 0.955 213 I CB 2.538 40.243 38.000 -0.492 0.000 1.309 213 I HN 0.123 nan 8.210 nan 0.000 0.478 214 T N 4.823 119.358 114.554 -0.030 0.000 3.071 214 T HA 0.534 5.026 4.350 0.236 0.000 0.311 214 T C -1.178 173.567 174.700 0.075 0.000 1.042 214 T CA -0.409 61.703 62.100 0.021 0.000 1.028 214 T CB 1.363 70.242 68.868 0.017 0.000 1.068 214 T HN 0.275 nan 8.240 nan 0.000 0.451 215 L N 3.523 124.761 121.223 0.024 0.000 2.346 215 L HA 0.794 5.276 4.340 0.236 0.000 0.276 215 L C 0.410 177.292 176.870 0.020 0.000 1.006 215 L CA -0.826 54.009 54.840 -0.008 0.000 0.817 215 L CB 2.066 44.089 42.059 -0.059 0.000 1.272 215 L HN 0.790 nan 8.230 nan 0.000 0.421 216 T N -2.180 112.372 114.554 -0.003 0.000 2.906 216 T HA 0.620 5.112 4.350 0.236 0.000 0.295 216 T C -1.333 173.345 174.700 -0.036 0.000 1.075 216 T CA -0.735 61.402 62.100 0.061 0.000 1.005 216 T CB 1.729 70.698 68.868 0.168 0.000 1.136 216 T HN 0.475 nan 8.240 nan 0.000 0.498 217 W N 1.340 122.702 121.300 0.102 0.000 2.883 217 W HA 0.579 5.380 4.660 0.236 0.000 0.335 217 W C -0.714 175.881 176.519 0.126 0.000 1.083 217 W CA -0.660 56.754 57.345 0.115 0.000 1.233 217 W CB 2.090 31.614 29.460 0.107 0.000 1.412 217 W HN 0.994 nan 8.180 nan 0.000 0.490 218 Q N 2.665 122.753 119.800 0.479 0.000 2.320 218 Q HA 0.448 4.929 4.340 0.236 0.000 0.272 218 Q C -1.754 174.364 176.000 0.198 0.000 1.023 218 Q CA -1.168 54.800 55.803 0.275 0.000 0.855 218 Q CB 2.145 30.986 28.738 0.171 0.000 1.367 218 Q HN 0.514 nan 8.270 nan 0.000 0.406 219 L N 3.682 124.926 121.223 0.035 0.000 2.512 219 L HA 0.221 4.703 4.340 0.236 0.000 0.247 219 L C -0.941 175.865 176.870 -0.107 0.000 1.204 219 L CA 0.243 54.950 54.840 -0.222 0.000 1.153 219 L CB -0.972 40.819 42.059 -0.447 0.000 1.415 219 L HN 0.843 nan 8.230 nan 0.000 0.406 220 N N 1.990 120.669 118.700 -0.034 0.000 2.584 220 N HA -0.025 4.857 4.740 0.236 0.000 0.291 220 N C 0.441 175.946 175.510 -0.007 0.000 1.203 220 N CA 0.897 53.940 53.050 -0.012 0.000 0.735 220 N CB -1.201 37.269 38.487 -0.028 0.000 0.936 220 N HN 0.936 nan 8.380 nan 0.000 0.549 221 G N 0.330 109.140 108.800 0.017 0.000 1.742 221 G HA2 -0.139 3.963 3.960 0.236 0.000 0.185 221 G HA3 -0.139 3.963 3.960 0.236 0.000 0.185 221 G C -1.219 173.701 174.900 0.034 0.000 1.174 221 G CA -0.261 44.850 45.100 0.018 0.000 1.276 221 G HN 0.568 nan 8.290 nan 0.000 0.424 222 E N 2.892 123.110 120.200 0.030 0.000 2.324 222 E HA 0.471 4.962 4.350 0.236 0.000 0.271 222 E C 0.167 176.812 176.600 0.076 0.000 1.028 222 E CA 0.022 56.448 56.400 0.044 0.000 0.890 222 E CB 0.693 30.413 29.700 0.033 0.000 1.004 222 E HN 0.449 nan 8.360 nan 0.000 0.431 223 E N 2.663 122.913 120.200 0.084 0.000 2.366 223 E HA 0.008 4.500 4.350 0.236 0.000 0.266 223 E C -0.164 176.513 176.600 0.128 0.000 1.015 223 E CA -0.230 56.243 56.400 0.123 0.000 0.906 223 E CB 0.658 30.418 29.700 0.100 0.000 0.979 223 E HN 0.270 nan 8.360 nan 0.000 0.443 224 L N 4.692 126.026 121.223 0.184 0.000 2.448 224 L HA -0.006 4.475 4.340 0.236 0.000 0.278 224 L C 1.713 178.661 176.870 0.130 0.000 1.201 224 L CA 0.674 55.607 54.840 0.156 0.000 1.036 224 L CB -0.451 41.718 42.059 0.182 0.000 1.325 224 L HN 0.719 nan 8.230 nan 0.000 0.441 225 T N -0.553 114.054 114.554 0.088 0.000 3.014 225 T HA -0.057 4.435 4.350 0.236 0.000 0.263 225 T C 0.928 175.659 174.700 0.051 0.000 1.078 225 T CA 0.156 62.297 62.100 0.068 0.000 1.135 225 T CB 0.336 69.232 68.868 0.046 0.000 0.895 225 T HN 0.436 nan 8.240 nan 0.000 0.480 226 Q N 1.520 121.346 119.800 0.044 0.000 2.293 226 Q HA 0.107 4.589 4.340 0.236 0.000 0.251 226 Q C -0.480 175.528 176.000 0.014 0.000 0.930 226 Q CA 0.343 56.162 55.803 0.027 0.000 0.893 226 Q CB 0.429 29.182 28.738 0.024 0.000 1.215 226 Q HN 0.361 nan 8.270 nan 0.000 0.425 227 D N 1.562 121.964 120.400 0.003 0.000 2.911 227 D HA -0.227 4.555 4.640 0.236 0.000 0.227 227 D C -0.466 175.820 176.300 -0.024 0.000 1.164 227 D CA 1.028 55.018 54.000 -0.017 0.000 0.782 227 D CB -0.958 39.819 40.800 -0.039 0.000 1.094 227 D HN 0.622 nan 8.370 nan 0.000 0.425 228 M N 0.394 120.002 119.600 0.014 0.000 2.336 228 M HA 0.288 4.910 4.480 0.236 0.000 0.342 228 M C -0.425 175.920 176.300 0.075 0.000 1.128 228 M CA -0.416 54.913 55.300 0.047 0.000 1.016 228 M CB 1.582 34.246 32.600 0.107 0.000 1.665 228 M HN -0.134 nan 8.290 nan 0.000 0.445 229 E N 3.837 124.112 120.200 0.126 0.000 2.183 229 E HA 0.489 4.981 4.350 0.236 0.000 0.271 229 E C -2.001 174.681 176.600 0.136 0.000 0.919 229 E CA -0.752 55.733 56.400 0.142 0.000 0.781 229 E CB 2.111 31.944 29.700 0.222 0.000 1.140 229 E HN 0.647 nan 8.360 nan 0.000 0.402 230 L N 4.708 125.902 121.223 -0.048 0.000 2.408 230 L HA 0.434 4.915 4.340 0.236 0.000 0.268 230 L C -1.214 175.414 176.870 -0.403 0.000 0.986 230 L CA -0.850 53.870 54.840 -0.199 0.000 0.820 230 L CB 1.733 43.742 42.059 -0.084 0.000 1.303 230 L HN 0.284 nan 8.230 nan 0.000 0.411 231 V N 1.171 120.673 119.914 -0.686 0.000 2.732 231 V HA 0.604 4.866 4.120 0.236 0.000 0.310 231 V C 0.177 176.070 176.094 -0.335 0.000 1.053 231 V CA -0.820 61.114 62.300 -0.610 0.000 0.957 231 V CB 1.469 32.712 31.823 -0.967 0.000 1.018 231 V HN 0.963 nan 8.190 nan 0.000 0.452 232 E N 1.670 121.745 120.200 -0.207 0.000 2.437 232 E HA 0.078 4.569 4.350 0.236 0.000 0.263 232 E C -0.183 176.376 176.600 -0.070 0.000 1.030 232 E CA -0.153 56.186 56.400 -0.103 0.000 0.934 232 E CB 0.570 30.235 29.700 -0.059 0.000 0.943 232 E HN 0.887 nan 8.360 nan 0.000 0.444 233 T N 4.761 119.317 114.554 0.004 0.000 2.853 233 T HA 0.103 4.595 4.350 0.236 0.000 0.298 233 T C 0.004 174.787 174.700 0.139 0.000 0.978 233 T CA 0.042 62.201 62.100 0.098 0.000 1.152 233 T CB 0.081 69.028 68.868 0.133 0.000 0.914 233 T HN 0.407 nan 8.240 nan 0.000 0.539 234 R N 3.633 124.222 120.500 0.148 0.000 2.664 234 R HA 0.634 5.116 4.340 0.236 0.000 0.286 234 R C -3.066 173.295 176.300 0.102 0.000 0.967 234 R CA -2.415 53.759 56.100 0.123 0.000 0.933 234 R CB 1.117 31.460 30.300 0.071 0.000 1.146 234 R HN 0.274 nan 8.270 nan 0.000 0.468 235 P HA 0.114 nan 4.420 nan 0.000 0.284 235 P C -0.336 176.833 177.300 -0.218 0.000 1.253 235 P CA -0.413 62.482 63.100 -0.341 0.000 0.800 235 P CB 1.822 33.315 31.700 -0.344 0.000 0.961 236 A N 2.430 125.085 122.820 -0.274 0.000 2.218 236 A HA 0.367 4.829 4.320 0.236 0.000 0.209 236 A C 1.607 179.113 177.584 -0.129 0.000 1.168 236 A CA 0.935 52.886 52.037 -0.142 0.000 0.804 236 A CB -1.221 17.704 19.000 -0.126 0.000 0.834 236 A HN 0.712 nan 8.150 nan 0.000 0.482 237 G N 0.326 109.019 108.800 -0.179 0.000 2.175 237 G HA2 -0.294 3.808 3.960 0.236 0.000 0.244 237 G HA3 -0.294 3.808 3.960 0.236 0.000 0.244 237 G C 0.319 175.146 174.900 -0.121 0.000 0.982 237 G CA 0.827 45.850 45.100 -0.128 0.000 0.641 237 G HN 0.864 nan 8.290 nan 0.000 0.527 238 D N -0.819 119.496 120.400 -0.141 0.000 2.479 238 D HA 0.461 5.242 4.640 0.236 0.000 0.218 238 D C 1.656 177.880 176.300 -0.127 0.000 1.177 238 D CA 0.806 54.739 54.000 -0.110 0.000 0.830 238 D CB -0.183 40.568 40.800 -0.082 0.000 1.014 238 D HN 1.533 nan 8.370 nan 0.000 0.503 239 G N 0.199 108.887 108.800 -0.187 0.000 2.349 239 G HA2 -0.253 3.849 3.960 0.236 0.000 0.213 239 G HA3 -0.253 3.849 3.960 0.236 0.000 0.213 239 G C 0.596 175.399 174.900 -0.162 0.000 1.044 239 G CA 0.207 45.209 45.100 -0.163 0.000 0.633 239 G HN 0.817 nan 8.290 nan 0.000 0.506 240 T N -0.637 113.818 114.554 -0.166 0.000 2.824 240 T HA 0.729 5.221 4.350 0.236 0.000 0.277 240 T C 0.011 174.449 174.700 -0.438 0.000 0.975 240 T CA -0.209 61.860 62.100 -0.051 0.000 0.966 240 T CB 1.470 70.323 68.868 -0.025 0.000 1.054 240 T HN 0.502 nan 8.240 nan 0.000 0.533 241 F N -0.368 119.312 119.950 -0.451 0.000 2.631 241 F HA 0.613 5.280 4.527 0.233 0.000 0.328 241 F C 0.504 175.774 175.800 -0.884 0.000 1.067 241 F CA -0.989 56.653 58.000 -0.596 0.000 0.969 241 F CB 2.143 40.817 39.000 -0.543 0.000 1.332 241 F HN 0.625 nan 8.300 nan 0.000 0.490 242 Q N 0.533 120.227 119.800 -0.176 0.000 2.496 242 Q HA 0.733 5.215 4.340 0.236 0.000 0.286 242 Q C -1.444 174.742 176.000 0.310 0.000 1.103 242 Q CA -1.370 54.497 55.803 0.105 0.000 0.813 242 Q CB 3.739 32.607 28.738 0.217 0.000 1.444 242 Q HN 0.568 nan 8.270 nan 0.000 0.443 243 K N 0.607 121.243 120.400 0.393 0.000 2.675 243 K HA 0.359 4.821 4.320 0.236 0.000 0.280 243 K C -2.154 174.554 176.600 0.179 0.000 0.993 243 K CA -0.568 55.834 56.287 0.193 0.000 0.863 243 K CB 1.562 34.204 32.500 0.237 0.000 1.438 243 K HN 0.798 nan 8.250 nan 0.000 0.389 244 W N 1.019 122.255 121.300 -0.106 0.000 3.074 244 W HA 0.830 5.632 4.660 0.238 0.000 0.332 244 W C -1.962 174.446 176.519 -0.185 0.000 1.253 244 W CA -0.960 56.209 57.345 -0.294 0.000 1.180 244 W CB 1.312 30.254 29.460 -0.863 0.000 1.445 244 W HN 0.757 nan 8.180 nan 0.000 0.573 245 A N 1.641 124.734 122.820 0.454 0.000 2.572 245 A HA 0.844 5.306 4.320 0.236 0.000 0.295 245 A C -0.841 177.120 177.584 0.628 0.000 1.072 245 A CA -0.315 52.013 52.037 0.486 0.000 0.691 245 A CB 1.679 20.843 19.000 0.273 0.000 1.291 245 A HN 1.115 nan 8.150 nan 0.000 0.404 246 S N -0.849 115.161 115.700 0.517 0.000 2.671 246 S HA 0.911 5.523 4.470 0.236 0.000 0.277 246 S C -0.787 173.755 174.600 -0.097 0.000 1.165 246 S CA -0.180 58.151 58.200 0.219 0.000 0.822 246 S CB 1.242 64.443 63.200 0.002 0.000 1.150 246 S HN 2.183 nan 8.310 nan 0.000 0.479 247 V N -1.929 117.727 119.914 -0.429 0.000 3.077 247 V HA 0.664 4.926 4.120 0.236 0.000 0.299 247 V C -0.517 175.299 176.094 -0.462 0.000 1.276 247 V CA -1.081 60.939 62.300 -0.467 0.000 0.993 247 V CB 0.901 32.297 31.823 -0.712 0.000 1.076 247 V HN 0.887 nan 8.190 nan 0.000 0.434 248 V N 2.591 122.316 119.914 -0.314 0.000 2.715 248 V HA 0.555 4.816 4.120 0.236 0.000 0.299 248 V C 0.122 175.982 176.094 -0.390 0.000 1.054 248 V CA 0.051 62.190 62.300 -0.268 0.000 1.077 248 V CB 1.364 33.093 31.823 -0.157 0.000 0.972 248 V HN 0.774 nan 8.190 nan 0.000 0.484 249 V N 5.862 125.558 119.914 -0.364 0.000 2.777 249 V HA 0.363 4.625 4.120 0.236 0.000 0.306 249 V C -2.483 173.501 176.094 -0.183 0.000 1.112 249 V CA -1.555 60.482 62.300 -0.437 0.000 0.917 249 V CB 2.911 34.270 31.823 -0.773 0.000 1.018 249 V HN 0.768 nan 8.190 nan 0.000 0.426 250 P HA 0.045 nan 4.420 nan 0.000 0.261 250 P C -0.168 177.142 177.300 0.016 0.000 1.203 250 P CA -0.115 62.984 63.100 -0.000 0.000 0.767 250 P CB 0.654 32.381 31.700 0.045 0.000 0.785 251 L N 4.275 125.510 121.223 0.019 0.000 2.653 251 L HA 0.087 4.568 4.340 0.236 0.000 0.288 251 L C 1.532 178.441 176.870 0.065 0.000 1.243 251 L CA 2.351 57.223 54.840 0.053 0.000 0.906 251 L CB -0.951 41.142 42.059 0.057 0.000 1.154 251 L HN 0.845 nan 8.230 nan 0.000 0.498 252 G N 2.969 111.821 108.800 0.087 0.000 2.199 252 G HA2 -0.275 3.826 3.960 0.236 0.000 0.254 252 G HA3 -0.275 3.826 3.960 0.236 0.000 0.254 252 G C 0.966 175.918 174.900 0.087 0.000 0.982 252 G CA 0.438 45.591 45.100 0.088 0.000 0.632 252 G HN 0.608 nan 8.290 nan 0.000 0.529 253 K N 0.191 120.648 120.400 0.095 0.000 2.358 253 K HA 0.243 4.705 4.320 0.236 0.000 0.200 253 K C 1.791 178.515 176.600 0.207 0.000 1.030 253 K CA 0.677 57.045 56.287 0.134 0.000 1.097 253 K CB 0.471 33.068 32.500 0.160 0.000 0.862 253 K HN 0.481 nan 8.250 nan 0.000 0.534 254 E N 1.746 122.025 120.200 0.133 0.000 2.048 254 E HA -0.217 4.274 4.350 0.236 0.000 0.202 254 E C 1.478 178.234 176.600 0.260 0.000 1.021 254 E CA 1.488 57.958 56.400 0.117 0.000 0.825 254 E CB -0.229 29.443 29.700 -0.046 0.000 0.756 254 E HN 0.276 nan 8.360 nan 0.000 0.454 255 Q N 0.347 120.285 119.800 0.231 0.000 2.576 255 Q HA -0.087 4.394 4.340 0.236 0.000 0.218 255 Q C 0.756 176.857 176.000 0.167 0.000 0.983 255 Q CA 0.453 56.373 55.803 0.195 0.000 0.920 255 Q CB -0.098 28.697 28.738 0.094 0.000 0.973 255 Q HN 0.249 nan 8.270 nan 0.000 0.528 256 N N -0.929 117.879 118.700 0.181 0.000 2.356 256 N HA 0.004 4.886 4.740 0.236 0.000 0.178 256 N C -0.562 174.967 175.510 0.032 0.000 1.075 256 N CA 0.401 53.489 53.050 0.062 0.000 0.889 256 N CB 0.394 38.857 38.487 -0.040 0.000 0.999 256 N HN 0.178 nan 8.380 nan 0.000 0.464 257 Y N 0.158 120.527 120.300 0.115 0.000 2.301 257 Y HA 0.382 5.074 4.550 0.236 0.000 0.325 257 Y C 1.015 177.137 175.900 0.370 0.000 1.203 257 Y CA -0.334 57.881 58.100 0.191 0.000 1.255 257 Y CB 1.287 39.776 38.460 0.048 0.000 1.232 257 Y HN -0.296 nan 8.280 nan 0.000 0.501 258 T N 2.097 116.986 114.554 0.557 0.000 2.876 258 T HA 0.478 4.970 4.350 0.236 0.000 0.289 258 T C -1.254 173.560 174.700 0.189 0.000 1.014 258 T CA -0.581 61.732 62.100 0.355 0.000 0.986 258 T CB 0.613 69.579 68.868 0.164 0.000 1.021 258 T HN 0.849 nan 8.240 nan 0.000 0.458 259 c N 5.444 123.903 118.600 -0.236 0.000 2.391 259 c HA 0.873 5.585 4.570 0.236 0.000 0.339 259 c C -0.630 173.257 174.090 -0.337 0.000 1.205 259 c CA -0.616 55.318 56.329 -0.658 0.000 1.937 259 c CB 0.247 42.017 42.510 -1.233 0.000 2.341 259 c HN 0.943 nan 8.230 nan 0.000 0.516 260 R N 3.987 124.304 120.500 -0.305 0.000 2.621 260 R HA 0.663 5.145 4.340 0.236 0.000 0.292 260 R C -1.629 174.471 176.300 -0.333 0.000 0.969 260 R CA -0.562 55.360 56.100 -0.297 0.000 0.887 260 R CB 1.899 32.065 30.300 -0.223 0.000 1.180 260 R HN 0.597 nan 8.270 nan 0.000 0.450 261 V N 4.045 123.705 119.914 -0.422 0.000 2.378 261 V HA 0.354 4.616 4.120 0.236 0.000 0.288 261 V C -1.152 174.697 176.094 -0.408 0.000 1.016 261 V CA -0.814 61.301 62.300 -0.307 0.000 0.840 261 V CB 1.113 32.812 31.823 -0.207 0.000 0.994 261 V HN 0.565 nan 8.190 nan 0.000 0.431 262 Y N 4.135 124.381 120.300 -0.089 0.000 2.417 262 Y HA 0.668 5.359 4.550 0.236 0.000 0.336 262 Y C 0.071 175.947 175.900 -0.040 0.000 0.961 262 Y CA -0.420 57.644 58.100 -0.061 0.000 1.215 262 Y CB 0.949 39.370 38.460 -0.065 0.000 1.120 262 Y HN 0.774 nan 8.280 nan 0.000 0.499 263 H N 1.101 120.146 119.070 -0.041 0.000 2.894 263 H HA 0.233 4.931 4.556 0.235 0.000 0.367 263 H C 0.478 175.787 175.328 -0.031 0.000 1.144 263 H CA -1.081 54.917 56.048 -0.083 0.000 1.180 263 H CB 1.537 31.200 29.762 -0.165 0.000 1.758 263 H HN 0.712 nan 8.280 nan 0.000 0.541 264 E N 1.985 121.859 120.200 -0.544 0.000 2.510 264 E HA -0.033 4.459 4.350 0.236 0.000 0.202 264 E C 0.799 177.287 176.600 -0.187 0.000 1.072 264 E CA 0.870 57.077 56.400 -0.322 0.000 0.883 264 E CB 0.127 29.638 29.700 -0.315 0.000 0.818 264 E HN 0.648 nan 8.360 nan 0.000 0.548 265 G N 0.634 109.393 108.800 -0.068 0.000 3.159 265 G HA2 0.202 4.303 3.960 0.236 0.000 0.232 265 G HA3 0.202 4.303 3.960 0.236 0.000 0.232 265 G C 0.062 175.040 174.900 0.129 0.000 1.116 265 G CA -0.410 44.769 45.100 0.132 0.000 0.767 265 G HN 0.007 nan 8.290 nan 0.000 0.547 266 L N 1.727 123.010 121.223 0.101 0.000 2.292 266 L HA 0.349 4.831 4.340 0.236 0.000 0.284 266 L C -0.828 176.059 176.870 0.028 0.000 1.065 266 L CA -1.888 52.988 54.840 0.060 0.000 0.806 266 L CB 1.469 43.548 42.059 0.034 0.000 1.175 266 L HN -0.135 nan 8.230 nan 0.000 0.431 267 P HA -0.160 nan 4.420 nan 0.000 0.222 267 P C -0.332 176.971 177.300 0.004 0.000 1.142 267 P CA 1.045 64.154 63.100 0.014 0.000 0.788 267 P CB 0.216 31.925 31.700 0.015 0.000 0.767 268 E N -1.699 118.499 120.200 -0.004 0.000 2.419 268 E HA 0.257 4.748 4.350 0.236 0.000 0.285 268 E C -3.248 173.317 176.600 -0.057 0.000 1.079 268 E CA -2.065 54.323 56.400 -0.020 0.000 0.864 268 E CB 0.500 30.189 29.700 -0.019 0.000 1.216 268 E HN -0.214 nan 8.360 nan 0.000 0.428 269 P HA -0.040 nan 4.420 nan 0.000 0.260 269 P C 0.059 177.220 177.300 -0.231 0.000 1.172 269 P CA 0.306 63.250 63.100 -0.260 0.000 0.760 269 P CB 0.510 31.912 31.700 -0.497 0.000 0.773 270 L N 3.417 124.510 121.223 -0.216 0.000 2.467 270 L HA 0.234 4.716 4.340 0.236 0.000 0.270 270 L C 0.882 177.638 176.870 -0.189 0.000 1.205 270 L CA 0.575 55.324 54.840 -0.151 0.000 0.828 270 L CB 0.087 42.082 42.059 -0.106 0.000 1.101 270 L HN 0.416 nan 8.230 nan 0.000 0.479 271 T N 3.566 118.049 114.554 -0.120 0.000 3.011 271 T HA 0.635 5.127 4.350 0.236 0.000 0.303 271 T C -0.852 173.814 174.700 -0.056 0.000 0.997 271 T CA -0.587 61.449 62.100 -0.106 0.000 1.007 271 T CB 1.589 70.410 68.868 -0.079 0.000 1.017 271 T HN 0.329 nan 8.240 nan 0.000 0.443 272 L N 0.263 121.453 121.223 -0.055 0.000 2.510 272 L HA 0.912 5.394 4.340 0.236 0.000 0.252 272 L C -0.706 176.195 176.870 0.051 0.000 1.091 272 L CA -1.292 53.552 54.840 0.006 0.000 0.888 272 L CB 1.176 43.252 42.059 0.027 0.000 1.507 272 L HN 0.579 nan 8.230 nan 0.000 0.407 273 R N -1.014 119.564 120.500 0.131 0.000 2.733 273 R HA 0.322 4.803 4.340 0.236 0.000 0.272 273 R C -1.408 175.085 176.300 0.323 0.000 1.029 273 R CA -0.748 55.502 56.100 0.249 0.000 0.888 273 R CB 1.821 32.252 30.300 0.217 0.000 1.251 273 R HN 0.846 nan 8.270 nan 0.000 0.464 274 W N 0.000 121.387 121.300 0.145 0.000 2.388 274 W HA 0.000 4.802 4.660 0.236 0.000 0.303 274 W CA 0.000 57.392 57.345 0.078 0.000 1.226 274 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535