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 3nic_1_G DATA FIRST_RESID 2 DATA SEQUENCE HNKKFDRSEH VYRNDSFLEL IKDAVRFFSG TPVHSLPPPE RFQGAGVFAL DATA SEQUENCE YYTGHYSLYD EYSRINRKAY NLPIYVGKAV PAGWRQSRIS DHETRAGSEL DATA SEQUENCE SNRIREHGRN IAKTSNLDLC DFSCRFVIFE ATGSDMISTV EAALIKIYKP DATA SEQUENCE LWNTVVDGFG NHTPGAGRFA QAKSDWDVIH PGREWAEKCT GVHSEPYFIE DATA SEQUENCE ERIKQYFSK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.355 175.328 0.044 0.000 0.993 2 H CA 0.000 56.083 56.048 0.058 0.000 1.023 2 H CB 0.000 29.801 29.762 0.066 0.000 1.292 3 N N 0.492 119.322 118.700 0.217 0.000 2.921 3 N HA -0.246 4.494 4.740 -0.000 0.000 0.205 3 N C 0.930 176.505 175.510 0.108 0.000 0.945 3 N CA 3.117 56.240 53.050 0.122 0.000 1.048 3 N CB -1.958 36.574 38.487 0.074 0.000 0.981 3 N HN 0.890 nan 8.380 nan 0.000 0.590 4 K N -0.571 119.911 120.400 0.137 0.000 2.774 4 K HA 0.867 5.187 4.320 -0.000 0.000 0.297 4 K C 0.899 177.524 176.600 0.042 0.000 1.044 4 K CA 1.778 58.114 56.287 0.083 0.000 1.011 4 K CB -0.598 31.966 32.500 0.107 0.000 1.214 4 K HN 2.268 nan 8.250 nan 0.000 0.477 5 K N 0.139 120.557 120.400 0.030 0.000 2.739 5 K HA 0.506 4.825 4.320 -0.000 0.000 0.288 5 K C -0.942 175.695 176.600 0.061 0.000 1.142 5 K CA -0.443 55.858 56.287 0.024 0.000 1.060 5 K CB 0.089 32.600 32.500 0.018 0.000 1.338 5 K HN 0.950 nan 8.250 nan 0.000 0.514 6 F N 3.168 123.078 119.950 -0.067 0.000 2.549 6 F HA 0.271 4.798 4.527 -0.000 0.000 0.400 6 F C 0.381 176.188 175.800 0.012 0.000 1.011 6 F CA 0.912 58.897 58.000 -0.025 0.000 1.148 6 F CB 0.557 39.510 39.000 -0.078 0.000 0.993 6 F HN 0.675 nan 8.300 nan 0.000 0.540 7 D N 5.692 125.820 120.400 -0.455 0.000 2.788 7 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 7 D C 0.606 176.648 176.300 -0.430 0.000 1.236 7 D CA -0.683 53.130 54.000 -0.312 0.000 0.898 7 D CB 1.226 41.958 40.800 -0.114 0.000 1.401 7 D HN 0.578 nan 8.370 nan 0.000 0.549 8 R N 2.371 122.660 120.500 -0.352 0.000 2.115 8 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 8 R C 1.498 177.776 176.300 -0.037 0.000 1.111 8 R CA 1.774 57.727 56.100 -0.245 0.000 0.976 8 R CB -0.015 30.255 30.300 -0.050 0.000 0.870 8 R HN 0.537 nan 8.270 nan 0.000 0.445 9 S N 0.596 116.277 115.700 -0.032 0.000 2.368 9 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 9 S C 1.482 176.073 174.600 -0.015 0.000 1.029 9 S CA 0.857 59.051 58.200 -0.011 0.000 0.988 9 S CB -0.227 62.960 63.200 -0.022 0.000 0.838 9 S HN 0.308 nan 8.310 nan 0.000 0.462 10 E N 1.284 121.452 120.200 -0.054 0.000 2.354 10 E HA -0.242 4.108 4.350 -0.000 0.000 0.214 10 E C 1.475 177.946 176.600 -0.215 0.000 1.072 10 E CA 1.735 58.044 56.400 -0.153 0.000 0.855 10 E CB -0.535 29.011 29.700 -0.256 0.000 0.742 10 E HN 0.809 nan 8.360 nan 0.000 0.475 11 H N -1.523 117.500 119.070 -0.079 0.000 2.827 11 H HA 0.182 4.738 4.556 -0.000 0.000 0.269 11 H C 0.176 175.502 175.328 -0.003 0.000 1.031 11 H CA -0.053 55.967 56.048 -0.047 0.000 1.202 11 H CB 1.077 30.794 29.762 -0.074 0.000 1.511 11 H HN -0.125 nan 8.280 nan 0.000 0.517 12 V N 2.504 122.474 119.914 0.093 0.000 2.432 12 V HA -0.017 4.102 4.120 -0.000 0.000 0.271 12 V C -0.407 175.737 176.094 0.083 0.000 1.046 12 V CA -0.353 61.992 62.300 0.074 0.000 0.945 12 V CB 0.396 32.239 31.823 0.033 0.000 0.992 12 V HN 0.206 nan 8.190 nan 0.000 0.471 13 Y N 5.486 125.773 120.300 -0.020 0.000 2.326 13 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 13 Y C 0.245 176.125 175.900 -0.033 0.000 1.023 13 Y CA -0.523 57.557 58.100 -0.033 0.000 1.143 13 Y CB 0.654 39.086 38.460 -0.047 0.000 1.183 13 Y HN 0.664 nan 8.280 nan 0.000 0.485 14 R N 4.286 124.436 120.500 -0.584 0.000 2.514 14 R HA 0.519 4.859 4.340 -0.000 0.000 0.296 14 R C -1.826 174.147 176.300 -0.545 0.000 1.012 14 R CA -0.845 55.005 56.100 -0.416 0.000 0.897 14 R CB 1.016 31.204 30.300 -0.187 0.000 1.184 14 R HN 0.744 nan 8.270 nan 0.000 0.440 15 N N 1.756 120.225 118.700 -0.386 0.000 2.609 15 N HA 0.136 4.876 4.740 -0.000 0.000 0.268 15 N C -0.702 174.803 175.510 -0.010 0.000 1.106 15 N CA -0.452 52.475 53.050 -0.206 0.000 0.823 15 N CB 1.807 40.203 38.487 -0.152 0.000 1.263 15 N HN 0.627 nan 8.380 nan 0.000 0.533 16 D N 0.416 120.808 120.400 -0.014 0.000 2.228 16 D HA -0.162 4.478 4.640 -0.000 0.000 0.203 16 D C 1.668 178.007 176.300 0.065 0.000 0.988 16 D CA 1.349 55.367 54.000 0.029 0.000 0.864 16 D CB 0.242 41.046 40.800 0.007 0.000 0.928 16 D HN 0.632 nan 8.370 nan 0.000 0.469 17 S N -0.776 114.967 115.700 0.072 0.000 2.522 17 S HA -0.107 4.362 4.470 -0.000 0.000 0.227 17 S C 1.899 176.559 174.600 0.101 0.000 0.986 17 S CA -0.129 58.112 58.200 0.069 0.000 0.929 17 S CB -0.666 62.570 63.200 0.059 0.000 0.769 17 S HN 0.310 nan 8.310 nan 0.000 0.529 18 F N 2.410 122.380 119.950 0.032 0.000 2.126 18 F HA -0.072 4.454 4.527 -0.000 0.000 0.299 18 F C 1.560 177.382 175.800 0.038 0.000 1.096 18 F CA 1.095 59.125 58.000 0.049 0.000 1.255 18 F CB -0.307 38.736 39.000 0.073 0.000 0.997 18 F HN 0.154 nan 8.300 nan 0.000 0.479 19 L N 0.655 121.850 121.223 -0.047 0.000 2.043 19 L HA -0.248 4.091 4.340 -0.000 0.000 0.212 19 L C 2.373 179.140 176.870 -0.170 0.000 1.075 19 L CA 1.619 56.383 54.840 -0.127 0.000 0.752 19 L CB -1.623 40.434 42.059 -0.004 0.000 0.891 19 L HN 0.177 nan 8.230 nan 0.000 0.432 20 E N -0.471 119.665 120.200 -0.107 0.000 2.152 20 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 20 E C 2.440 178.971 176.600 -0.114 0.000 0.983 20 E CA 0.682 57.033 56.400 -0.082 0.000 0.818 20 E CB -0.245 29.434 29.700 -0.035 0.000 0.758 20 E HN 0.450 nan 8.360 nan 0.000 0.467 21 L N 0.426 121.546 121.223 -0.173 0.000 2.005 21 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 21 L C 2.326 179.045 176.870 -0.251 0.000 1.072 21 L CA 1.018 55.751 54.840 -0.179 0.000 0.744 21 L CB -0.669 41.316 42.059 -0.123 0.000 0.895 21 L HN 0.162 nan 8.230 nan 0.000 0.433 22 I N -1.390 118.872 120.570 -0.513 0.000 2.439 22 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 22 I C 2.368 178.396 176.117 -0.149 0.000 1.139 22 I CA 1.149 62.255 61.300 -0.323 0.000 1.438 22 I CB -1.023 36.752 38.000 -0.374 0.000 1.085 22 I HN 0.133 nan 8.210 nan 0.000 0.427 23 K N 1.124 121.431 120.400 -0.155 0.000 2.089 23 K HA -0.334 3.986 4.320 -0.000 0.000 0.210 23 K C 1.844 178.439 176.600 -0.008 0.000 1.048 23 K CA 2.446 58.695 56.287 -0.062 0.000 0.926 23 K CB -0.333 32.133 32.500 -0.058 0.000 0.714 23 K HN 0.498 nan 8.250 nan 0.000 0.448 24 D N -0.684 119.706 120.400 -0.016 0.000 2.117 24 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 24 D C 1.714 178.074 176.300 0.101 0.000 0.982 24 D CA 1.319 55.341 54.000 0.037 0.000 0.828 24 D CB 0.022 40.828 40.800 0.010 0.000 0.967 24 D HN 0.333 nan 8.370 nan 0.000 0.464 25 A N -0.086 122.783 122.820 0.083 0.000 1.858 25 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 25 A C 2.465 180.205 177.584 0.261 0.000 1.190 25 A CA 1.612 53.754 52.037 0.174 0.000 0.617 25 A CB -1.001 18.103 19.000 0.174 0.000 0.827 25 A HN 0.213 nan 8.150 nan 0.000 0.443 26 V N -0.066 119.954 119.914 0.177 0.000 2.392 26 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 26 V C 2.689 178.943 176.094 0.266 0.000 1.059 26 V CA 2.470 64.895 62.300 0.208 0.000 1.051 26 V CB -0.816 31.075 31.823 0.112 0.000 0.658 26 V HN 0.668 nan 8.190 nan 0.000 0.455 27 R N -0.295 120.321 120.500 0.194 0.000 2.075 27 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 27 R C 2.109 178.499 176.300 0.150 0.000 1.126 27 R CA 1.719 57.911 56.100 0.153 0.000 0.963 27 R CB -0.655 29.709 30.300 0.106 0.000 0.858 27 R HN 0.454 nan 8.270 nan 0.000 0.435 28 F N 0.113 120.111 119.950 0.081 0.000 2.095 28 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 28 F C 1.778 177.619 175.800 0.068 0.000 1.104 28 F CA 1.768 59.794 58.000 0.043 0.000 1.232 28 F CB -0.617 38.391 39.000 0.014 0.000 0.987 28 F HN 0.104 nan 8.300 nan 0.000 0.475 29 F N 0.971 120.978 119.950 0.096 0.000 2.043 29 F HA -0.265 4.262 4.527 -0.000 0.000 0.297 29 F C 2.581 178.333 175.800 -0.080 0.000 1.121 29 F CA 2.319 60.333 58.000 0.024 0.000 1.199 29 F CB -0.974 38.123 39.000 0.162 0.000 0.968 29 F HN -0.088 nan 8.300 nan 0.000 0.478 30 S N -0.142 115.698 115.700 0.233 0.000 2.462 30 S HA -0.155 4.315 4.470 -0.000 0.000 0.243 30 S C 1.938 176.463 174.600 -0.125 0.000 1.003 30 S CA 1.047 59.310 58.200 0.105 0.000 0.970 30 S CB -0.966 62.358 63.200 0.207 0.000 0.762 30 S HN 0.639 nan 8.310 nan 0.000 0.510 31 G N 1.212 109.867 108.800 -0.241 0.000 3.088 31 G HA2 0.137 4.096 3.960 -0.000 0.000 0.217 31 G HA3 0.137 4.096 3.960 -0.000 0.000 0.217 31 G C 0.516 175.154 174.900 -0.437 0.000 1.159 31 G CA 0.187 45.108 45.100 -0.298 0.000 0.760 31 G HN 0.552 nan 8.290 nan 0.000 0.550 32 T N 0.608 114.807 114.554 -0.592 0.000 2.913 32 T HA 0.479 4.829 4.350 -0.000 0.000 0.297 32 T C -2.603 171.805 174.700 -0.486 0.000 1.029 32 T CA -1.754 59.972 62.100 -0.623 0.000 1.104 32 T CB 1.899 70.316 68.868 -0.753 0.000 0.964 32 T HN -0.086 nan 8.240 nan 0.000 0.532 33 P HA 0.184 nan 4.420 nan 0.000 0.271 33 P C -0.155 176.882 177.300 -0.439 0.000 1.226 33 P CA -0.418 62.454 63.100 -0.380 0.000 0.765 33 P CB 0.469 31.978 31.700 -0.319 0.000 0.835 34 V N 5.405 125.046 119.914 -0.455 0.000 2.637 34 V HA 0.041 4.161 4.120 -0.000 0.000 0.296 34 V C 0.489 176.253 176.094 -0.550 0.000 1.046 34 V CA 0.533 62.538 62.300 -0.491 0.000 1.066 34 V CB -0.641 30.779 31.823 -0.673 0.000 0.968 34 V HN 0.616 nan 8.190 nan 0.000 0.483 35 H N 1.249 120.215 119.070 -0.174 0.000 2.768 35 H HA 0.480 5.036 4.556 -0.000 0.000 0.371 35 H C 0.204 175.521 175.328 -0.020 0.000 1.151 35 H CA -0.292 55.725 56.048 -0.051 0.000 1.165 35 H CB 1.666 31.473 29.762 0.075 0.000 1.722 35 H HN 0.784 nan 8.280 nan 0.000 0.543 36 S N 1.467 117.260 115.700 0.155 0.000 2.587 36 S HA 0.090 4.560 4.470 -0.000 0.000 0.260 36 S C -0.177 174.530 174.600 0.177 0.000 1.353 36 S CA -0.638 57.642 58.200 0.133 0.000 0.995 36 S CB 0.565 63.839 63.200 0.122 0.000 0.912 36 S HN 0.412 nan 8.310 nan 0.000 0.568 37 L N 2.304 123.635 121.223 0.180 0.000 2.276 37 L HA 0.614 4.954 4.340 -0.000 0.000 0.286 37 L C -2.495 174.450 176.870 0.126 0.000 1.024 37 L CA -2.178 52.766 54.840 0.174 0.000 0.826 37 L CB 0.866 43.057 42.059 0.219 0.000 1.211 37 L HN 0.559 nan 8.230 nan 0.000 0.422 38 P HA 0.493 nan 4.420 nan 0.000 0.281 38 P C -2.865 174.493 177.300 0.096 0.000 1.264 38 P CA -2.062 61.084 63.100 0.078 0.000 0.824 38 P CB -0.090 31.620 31.700 0.017 0.000 1.092 39 P HA 0.059 nan 4.420 nan 0.000 0.266 39 P C -1.528 175.795 177.300 0.038 0.000 1.195 39 P CA -0.918 62.231 63.100 0.082 0.000 0.768 39 P CB -0.783 30.978 31.700 0.101 0.000 0.838 40 P HA -0.179 nan 4.420 nan 0.000 0.217 40 P C -0.025 177.291 177.300 0.025 0.000 1.148 40 P CA 1.684 64.806 63.100 0.037 0.000 0.834 40 P CB 0.370 32.101 31.700 0.051 0.000 0.783 41 E N -1.451 118.765 120.200 0.027 0.000 2.392 41 E HA 0.463 4.813 4.350 -0.000 0.000 0.269 41 E C -0.140 176.508 176.600 0.082 0.000 0.924 41 E CA -1.031 55.398 56.400 0.048 0.000 0.784 41 E CB 2.060 31.796 29.700 0.061 0.000 1.292 41 E HN -0.093 nan 8.360 nan 0.000 0.447 42 R N 0.756 121.275 120.500 0.031 0.000 2.532 42 R HA 0.590 4.930 4.340 -0.000 0.000 0.272 42 R C -0.712 175.622 176.300 0.056 0.000 1.032 42 R CA -0.397 55.660 56.100 -0.072 0.000 1.089 42 R CB 0.591 30.813 30.300 -0.130 0.000 1.098 42 R HN 0.414 nan 8.270 nan 0.000 0.526 43 F N -2.437 117.468 119.950 -0.075 0.000 2.713 43 F HA 0.321 4.848 4.527 -0.000 0.000 0.311 43 F C -1.452 174.325 175.800 -0.038 0.000 1.141 43 F CA -1.347 56.628 58.000 -0.042 0.000 0.939 43 F CB 1.193 40.180 39.000 -0.021 0.000 1.325 43 F HN 0.244 nan 8.300 nan 0.000 0.453 44 Q N 1.347 121.284 119.800 0.229 0.000 2.241 44 Q HA 0.710 5.049 4.340 -0.000 0.000 0.254 44 Q C -0.195 175.951 176.000 0.243 0.000 0.917 44 Q CA -0.625 55.255 55.803 0.129 0.000 0.919 44 Q CB 1.964 30.759 28.738 0.094 0.000 1.237 44 Q HN 1.282 nan 8.270 nan 0.000 0.434 45 G N 0.107 109.008 108.800 0.169 0.000 2.333 45 G HA2 0.374 4.333 3.960 -0.000 0.000 0.330 45 G HA3 0.374 4.333 3.960 -0.000 0.000 0.330 45 G C -1.865 173.158 174.900 0.205 0.000 1.465 45 G CA -0.399 44.832 45.100 0.218 0.000 0.996 45 G HN 0.709 nan 8.290 nan 0.000 0.655 46 A N -0.773 122.182 122.820 0.225 0.000 2.350 46 A HA 1.195 5.515 4.320 -0.000 0.000 0.318 46 A C 0.741 178.534 177.584 0.348 0.000 1.132 46 A CA 0.421 52.594 52.037 0.227 0.000 0.811 46 A CB 1.660 20.754 19.000 0.157 0.000 1.313 46 A HN 2.795 nan 8.150 nan 0.000 0.454 47 G N -1.432 107.579 108.800 0.351 0.000 2.455 47 G HA2 0.497 4.457 3.960 -0.000 0.000 0.223 47 G HA3 0.497 4.457 3.960 -0.000 0.000 0.223 47 G C -1.524 173.644 174.900 0.447 0.000 1.226 47 G CA 0.274 45.674 45.100 0.500 0.000 0.948 47 G HN 1.412 nan 8.290 nan 0.000 0.478 48 V N 0.542 120.815 119.914 0.599 0.000 3.040 48 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 48 V C -0.644 175.865 176.094 0.691 0.000 1.115 48 V CA -0.313 62.271 62.300 0.473 0.000 0.998 48 V CB 1.553 33.572 31.823 0.327 0.000 1.042 48 V HN 1.317 nan 8.190 nan 0.000 0.433 49 F N 0.427 120.617 119.950 0.401 0.000 2.711 49 F HA 0.997 5.524 4.527 -0.001 0.000 0.313 49 F C -0.601 175.420 175.800 0.369 0.000 1.141 49 F CA -1.121 57.178 58.000 0.499 0.000 0.941 49 F CB 1.682 40.938 39.000 0.425 0.000 1.349 49 F HN 0.694 nan 8.300 nan 0.000 0.464 50 A N 2.035 125.200 122.820 0.576 0.000 2.455 50 A HA 0.759 5.078 4.320 -0.000 0.000 0.300 50 A C -2.207 175.487 177.584 0.183 0.000 1.040 50 A CA -0.646 51.507 52.037 0.193 0.000 0.697 50 A CB 1.501 20.595 19.000 0.156 0.000 1.265 50 A HN 0.672 nan 8.150 nan 0.000 0.407 51 L N 1.911 123.149 121.223 0.026 0.000 2.322 51 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 51 L C -0.846 175.859 176.870 -0.274 0.000 1.036 51 L CA -0.236 54.648 54.840 0.073 0.000 0.807 51 L CB 0.582 42.758 42.059 0.194 0.000 1.226 51 L HN 0.651 nan 8.230 nan 0.000 0.433 52 Y N 2.021 122.362 120.300 0.069 0.000 2.462 52 Y HA 0.465 5.015 4.550 -0.000 0.000 0.346 52 Y C -0.806 174.992 175.900 -0.170 0.000 0.976 52 Y CA -0.670 57.401 58.100 -0.050 0.000 1.044 52 Y CB 1.877 40.398 38.460 0.102 0.000 1.230 52 Y HN 0.418 nan 8.280 nan 0.000 0.455 53 Y N 1.394 121.437 120.300 -0.429 0.000 2.377 53 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 53 Y C 0.600 176.311 175.900 -0.315 0.000 1.011 53 Y CA -0.826 56.861 58.100 -0.689 0.000 1.093 53 Y CB 1.859 39.730 38.460 -0.981 0.000 1.201 53 Y HN 0.704 nan 8.280 nan 0.000 0.455 54 T N 0.425 114.445 114.554 -0.890 0.000 3.144 54 T HA 0.384 4.734 4.350 -0.000 0.000 0.290 54 T C 0.635 174.805 174.700 -0.884 0.000 0.966 54 T CA 0.138 61.865 62.100 -0.622 0.000 0.907 54 T CB -0.373 68.297 68.868 -0.331 0.000 1.152 54 T HN 0.747 nan 8.240 nan 0.000 0.532 55 G N 0.385 108.216 108.800 -1.616 0.000 2.494 55 G HA2 0.407 4.367 3.960 -0.000 0.000 0.270 55 G HA3 0.407 4.367 3.960 -0.000 0.000 0.270 55 G C 0.060 174.625 174.900 -0.558 0.000 1.423 55 G CA -0.538 43.971 45.100 -0.984 0.000 1.055 55 G HN 0.553 nan 8.290 nan 0.000 0.536 56 H N -1.409 117.782 119.070 0.200 0.000 2.649 56 H HA 0.105 4.661 4.556 -0.001 0.000 0.258 56 H C -0.603 174.887 175.328 0.270 0.000 1.165 56 H CA -0.717 55.452 56.048 0.202 0.000 1.006 56 H CB 0.096 29.911 29.762 0.087 0.000 1.743 56 H HN 0.409 nan 8.280 nan 0.000 0.609 57 Y N 3.459 123.974 120.300 0.357 0.000 2.810 57 Y HA -0.157 4.393 4.550 -0.001 0.000 0.332 57 Y C 1.836 177.790 175.900 0.089 0.000 1.243 57 Y CA 0.315 58.525 58.100 0.183 0.000 1.537 57 Y CB 0.951 39.473 38.460 0.104 0.000 1.265 57 Y HN 0.195 nan 8.280 nan 0.000 0.572 58 S N 5.266 120.602 115.700 -0.607 0.000 2.368 58 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 58 S C 1.774 176.126 174.600 -0.413 0.000 1.044 58 S CA 2.011 59.950 58.200 -0.434 0.000 1.062 58 S CB -0.847 62.098 63.200 -0.425 0.000 0.931 58 S HN 0.811 nan 8.310 nan 0.000 0.440 59 L N -1.055 119.739 121.223 -0.714 0.000 2.191 59 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 59 L C 1.834 178.767 176.870 0.105 0.000 1.103 59 L CA 1.192 55.848 54.840 -0.307 0.000 0.769 59 L CB -0.623 41.215 42.059 -0.368 0.000 0.908 59 L HN 0.358 nan 8.230 nan 0.000 0.438 60 Y N -1.452 118.908 120.300 0.101 0.000 2.507 60 Y HA 0.072 4.622 4.550 -0.000 0.000 0.254 60 Y C 1.714 177.692 175.900 0.130 0.000 1.171 60 Y CA -1.084 57.152 58.100 0.225 0.000 1.238 60 Y CB -0.638 38.024 38.460 0.336 0.000 1.148 60 Y HN 0.094 nan 8.280 nan 0.000 0.525 61 D N 0.936 121.410 120.400 0.123 0.000 2.126 61 D HA -0.207 4.432 4.640 -0.000 0.000 0.190 61 D C 1.915 178.169 176.300 -0.077 0.000 1.001 61 D CA 1.654 55.688 54.000 0.058 0.000 0.841 61 D CB 0.309 41.112 40.800 0.004 0.000 0.949 61 D HN 0.166 nan 8.370 nan 0.000 0.446 62 E N -0.573 119.411 120.200 -0.360 0.000 2.164 62 E HA -0.249 4.101 4.350 -0.000 0.000 0.206 62 E C 2.241 178.695 176.600 -0.243 0.000 1.032 62 E CA 1.059 57.175 56.400 -0.473 0.000 0.832 62 E CB -0.547 28.474 29.700 -1.132 0.000 0.742 62 E HN 0.543 nan 8.360 nan 0.000 0.460 63 Y N 1.078 121.339 120.300 -0.065 0.000 2.165 63 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 63 Y C 2.821 178.692 175.900 -0.049 0.000 1.155 63 Y CA 1.567 59.693 58.100 0.043 0.000 1.164 63 Y CB -0.901 37.658 38.460 0.165 0.000 0.978 63 Y HN 0.104 nan 8.280 nan 0.000 0.513 64 S N -0.031 115.691 115.700 0.037 0.000 2.465 64 S HA -0.163 4.306 4.470 -0.000 0.000 0.241 64 S C 1.846 176.421 174.600 -0.043 0.000 1.000 64 S CA 0.967 59.103 58.200 -0.107 0.000 0.964 64 S CB -0.278 62.768 63.200 -0.257 0.000 0.763 64 S HN 0.445 nan 8.310 nan 0.000 0.512 65 R N 0.531 121.022 120.500 -0.015 0.000 2.055 65 R HA 0.332 4.672 4.340 -0.000 0.000 0.221 65 R C 2.336 178.630 176.300 -0.009 0.000 1.154 65 R CA 1.053 57.142 56.100 -0.019 0.000 0.975 65 R CB -0.591 29.692 30.300 -0.028 0.000 0.869 65 R HN 0.371 nan 8.270 nan 0.000 0.437 66 I N 1.832 122.415 120.570 0.023 0.000 2.194 66 I HA -0.306 3.863 4.170 -0.000 0.000 0.246 66 I C 0.830 176.971 176.117 0.040 0.000 1.093 66 I CA 1.614 62.950 61.300 0.061 0.000 1.355 66 I CB -0.311 37.776 38.000 0.144 0.000 1.046 66 I HN 0.248 nan 8.210 nan 0.000 0.413 67 N N -0.068 118.649 118.700 0.028 0.000 2.313 67 N HA 0.058 4.798 4.740 -0.000 0.000 0.207 67 N C 1.842 177.229 175.510 -0.204 0.000 1.141 67 N CA 0.191 53.178 53.050 -0.104 0.000 0.830 67 N CB 0.033 38.456 38.487 -0.107 0.000 1.008 67 N HN 0.261 nan 8.380 nan 0.000 0.481 68 R N 1.661 122.086 120.500 -0.124 0.000 2.096 68 R HA -0.107 4.232 4.340 -0.000 0.000 0.240 68 R C 1.824 178.025 176.300 -0.165 0.000 1.139 68 R CA 1.602 57.627 56.100 -0.125 0.000 0.952 68 R CB -0.930 29.329 30.300 -0.069 0.000 0.854 68 R HN 0.318 nan 8.270 nan 0.000 0.436 69 K N -1.753 118.552 120.400 -0.158 0.000 2.367 69 K HA 0.479 4.799 4.320 -0.000 0.000 0.195 69 K C -0.050 176.427 176.600 -0.204 0.000 1.060 69 K CA 0.571 56.768 56.287 -0.150 0.000 1.022 69 K CB 1.188 33.633 32.500 -0.092 0.000 0.894 69 K HN 0.506 nan 8.250 nan 0.000 0.540 70 A N 0.321 122.977 122.820 -0.273 0.000 2.589 70 A HA 0.449 4.769 4.320 -0.000 0.000 0.296 70 A C -1.684 175.645 177.584 -0.425 0.000 1.062 70 A CA -0.746 51.121 52.037 -0.283 0.000 0.686 70 A CB 0.497 19.421 19.000 -0.127 0.000 1.282 70 A HN 0.147 nan 8.150 nan 0.000 0.404 71 Y N 2.801 122.939 120.300 -0.270 0.000 2.532 71 Y HA 0.066 4.615 4.550 -0.001 0.000 0.337 71 Y C 1.371 177.053 175.900 -0.363 0.000 1.274 71 Y CA -0.055 57.749 58.100 -0.493 0.000 1.817 71 Y CB -0.268 37.650 38.460 -0.904 0.000 1.769 71 Y HN 0.697 nan 8.280 nan 0.000 0.447 72 N N 0.904 119.608 118.700 0.008 0.000 2.240 72 N HA -0.022 4.718 4.740 -0.000 0.000 0.187 72 N C -0.055 175.604 175.510 0.248 0.000 1.042 72 N CA 0.533 53.661 53.050 0.130 0.000 0.861 72 N CB 0.011 38.566 38.487 0.113 0.000 1.026 72 N HN 0.284 nan 8.380 nan 0.000 0.441 73 L N 3.236 124.646 121.223 0.311 0.000 2.265 73 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 73 L C -2.560 174.399 176.870 0.149 0.000 1.033 73 L CA -2.163 52.842 54.840 0.274 0.000 0.814 73 L CB 1.071 43.364 42.059 0.389 0.000 1.203 73 L HN -0.051 nan 8.230 nan 0.000 0.423 74 P HA 0.194 nan 4.420 nan 0.000 0.275 74 P C 0.658 177.744 177.300 -0.356 0.000 1.228 74 P CA 0.021 62.752 63.100 -0.616 0.000 0.786 74 P CB 1.047 32.356 31.700 -0.652 0.000 0.927 75 I N 1.128 121.384 120.570 -0.523 0.000 3.645 75 I HA 0.124 4.294 4.170 -0.000 0.000 0.300 75 I C -0.401 175.481 176.117 -0.391 0.000 1.260 75 I CA 0.375 61.299 61.300 -0.627 0.000 1.365 75 I CB 0.245 37.549 38.000 -1.160 0.000 1.077 75 I HN 0.250 nan 8.210 nan 0.000 0.439 76 Y N -0.488 119.578 120.300 -0.390 0.000 2.521 76 Y HA 0.483 5.033 4.550 -0.000 0.000 0.332 76 Y C -1.606 174.166 175.900 -0.213 0.000 1.121 76 Y CA -0.958 57.041 58.100 -0.170 0.000 1.037 76 Y CB 1.511 39.974 38.460 0.006 0.000 1.330 76 Y HN -0.357 nan 8.280 nan 0.000 0.452 77 V N 5.175 124.539 119.914 -0.916 0.000 2.577 77 V HA 0.931 5.051 4.120 -0.000 0.000 0.303 77 V C -0.103 175.308 176.094 -1.140 0.000 1.042 77 V CA 0.099 61.892 62.300 -0.845 0.000 0.872 77 V CB 1.278 32.798 31.823 -0.506 0.000 0.998 77 V HN 1.048 nan 8.190 nan 0.000 0.423 78 G N 3.726 111.747 108.800 -1.298 0.000 2.870 78 G HA2 0.851 4.810 3.960 -0.000 0.000 0.299 78 G HA3 0.851 4.810 3.960 -0.000 0.000 0.299 78 G C -1.386 173.159 174.900 -0.592 0.000 1.324 78 G CA -0.584 44.008 45.100 -0.846 0.000 0.808 78 G HN 0.805 nan 8.290 nan 0.000 0.535 79 K N -2.231 118.192 120.400 0.039 0.000 2.499 79 K HA 0.814 5.134 4.320 -0.000 0.000 0.277 79 K C -1.560 175.267 176.600 0.378 0.000 1.025 79 K CA -0.901 55.533 56.287 0.245 0.000 0.900 79 K CB 2.092 34.633 32.500 0.069 0.000 1.494 79 K HN 1.367 nan 8.250 nan 0.000 0.442 80 A N 1.295 124.292 122.820 0.294 0.000 2.429 80 A HA 0.511 4.831 4.320 -0.000 0.000 0.289 80 A C -1.140 176.526 177.584 0.136 0.000 1.043 80 A CA -0.729 51.426 52.037 0.198 0.000 0.722 80 A CB 1.598 20.705 19.000 0.179 0.000 1.243 80 A HN 0.357 nan 8.150 nan 0.000 0.415 81 V N 3.449 123.416 119.914 0.088 0.000 2.834 81 V HA 0.336 4.455 4.120 -0.000 0.000 0.301 81 V C -1.947 174.180 176.094 0.055 0.000 1.066 81 V CA -1.360 60.974 62.300 0.056 0.000 1.052 81 V CB 1.359 33.200 31.823 0.030 0.000 1.021 81 V HN 0.808 nan 8.190 nan 0.000 0.480 82 P HA 0.139 nan 4.420 nan 0.000 0.265 82 P C -0.607 176.710 177.300 0.028 0.000 1.193 82 P CA -0.006 63.121 63.100 0.046 0.000 0.765 82 P CB 0.321 32.049 31.700 0.047 0.000 0.823 83 A N 3.426 126.258 122.820 0.021 0.000 2.524 83 A HA 0.424 4.743 4.320 -0.000 0.000 0.250 83 A C 1.318 178.907 177.584 0.008 0.000 1.078 83 A CA 0.525 52.568 52.037 0.009 0.000 0.761 83 A CB -1.271 17.729 19.000 -0.000 0.000 1.012 83 A HN 0.891 nan 8.150 nan 0.000 0.500 84 G N -0.321 108.482 108.800 0.004 0.000 2.333 84 G HA2 0.171 4.131 3.960 -0.000 0.000 0.296 84 G HA3 0.171 4.131 3.960 -0.000 0.000 0.296 84 G C 0.159 175.062 174.900 0.004 0.000 1.059 84 G CA 0.916 46.017 45.100 0.002 0.000 1.050 84 G HN 2.564 nan 8.290 nan 0.000 0.508 85 W N -3.047 118.256 121.300 0.006 0.000 2.791 85 W HA 0.860 5.520 4.660 -0.000 0.000 0.419 85 W C 0.608 177.130 176.519 0.006 0.000 1.082 85 W CA 0.767 58.115 57.345 0.005 0.000 1.154 85 W CB -0.271 29.190 29.460 0.001 0.000 1.472 85 W HN 1.200 nan 8.180 nan 0.000 0.584 86 R N -0.306 120.196 120.500 0.004 0.000 2.237 86 R HA 0.378 4.718 4.340 -0.000 0.000 0.219 86 R C 1.641 177.938 176.300 -0.005 0.000 1.080 86 R CA 3.727 59.826 56.100 -0.002 0.000 0.995 86 R CB -1.350 28.948 30.300 -0.003 0.000 0.875 86 R HN 2.321 nan 8.270 nan 0.000 0.462 87 Q N -0.700 119.098 119.800 -0.003 0.000 3.050 87 Q HA 0.694 5.034 4.340 -0.000 0.000 0.256 87 Q C 2.216 178.214 176.000 -0.003 0.000 1.161 87 Q CA 0.765 56.565 55.803 -0.005 0.000 0.329 87 Q CB -1.126 27.609 28.738 -0.005 0.000 5.721 87 Q HN 0.881 nan 8.270 nan 0.000 0.326 88 S N -0.482 115.216 115.700 -0.003 0.000 3.246 88 S HA 0.426 4.896 4.470 -0.000 0.000 0.265 88 S C 1.120 175.720 174.600 -0.000 0.000 1.532 88 S CA 2.464 60.663 58.200 -0.003 0.000 1.167 88 S CB -0.506 62.692 63.200 -0.003 0.000 0.717 88 S HN 1.953 nan 8.310 nan 0.000 0.433 89 R N -1.872 118.628 120.500 -0.000 0.000 2.498 89 R HA 0.580 4.920 4.340 -0.000 0.000 0.196 89 R C 0.876 177.177 176.300 0.001 0.000 1.269 89 R CA 1.049 57.150 56.100 0.002 0.000 1.262 89 R CB -1.819 28.483 30.300 0.003 0.000 1.415 89 R HN 1.847 nan 8.270 nan 0.000 0.784 90 I N -0.318 120.252 120.570 -0.001 0.000 2.060 90 I HA 0.582 4.752 4.170 -0.000 0.000 0.233 90 I C 1.682 177.798 176.117 -0.001 0.000 1.054 90 I CA 2.070 63.368 61.300 -0.002 0.000 1.318 90 I CB -0.854 37.143 38.000 -0.004 0.000 1.054 90 I HN 1.147 nan 8.210 nan 0.000 0.395 91 S N -0.075 115.624 115.700 -0.002 0.000 2.433 91 S HA 0.645 5.115 4.470 -0.000 0.000 0.310 91 S C -0.102 174.499 174.600 0.001 0.000 1.097 91 S CA 0.495 58.694 58.200 -0.001 0.000 1.103 91 S CB 0.009 63.208 63.200 -0.003 0.000 0.992 91 S HN 1.415 nan 8.310 nan 0.000 0.469 92 D N -0.483 119.918 120.400 0.002 0.000 4.113 92 D HA 0.660 5.300 4.640 -0.000 0.000 0.322 92 D C 0.021 176.323 176.300 0.004 0.000 1.576 92 D CA 0.219 54.221 54.000 0.004 0.000 0.977 92 D CB -0.293 nan 40.800 nan 0.000 1.429 92 D HN 1.366 nan 8.370 nan 0.000 0.645 93 H N -1.479 117.595 119.070 0.006 0.000 2.908 93 H HA 0.787 5.342 4.556 -0.000 0.000 0.269 93 H C 0.741 176.074 175.328 0.010 0.000 1.303 93 H CA 1.162 57.215 56.048 0.008 0.000 1.341 93 H CB -0.861 nan 29.762 nan 0.000 1.519 93 H HN 2.026 nan 8.280 nan 0.000 0.505 94 E N 1.069 121.276 120.200 0.011 0.000 3.243 94 E HA 0.055 4.405 4.350 -0.000 0.000 0.178 94 E C 0.437 177.044 176.600 0.010 0.000 1.421 94 E CA 1.106 57.513 56.400 0.013 0.000 0.787 94 E CB -2.682 nan 29.700 nan 0.000 1.099 94 E HN 2.179 nan 8.360 nan 0.000 0.396 95 T N -1.333 113.226 114.554 0.008 0.000 3.308 95 T HA 0.790 5.140 4.350 -0.000 0.000 0.270 95 T C 0.952 175.655 174.700 0.004 0.000 0.992 95 T CA 1.410 63.513 62.100 0.005 0.000 0.931 95 T CB -0.203 nan 68.868 nan 0.000 1.142 95 T HN 2.155 nan 8.240 nan 0.000 0.525 96 R N 0.272 120.777 120.500 0.007 0.000 2.648 96 R HA 0.697 5.036 4.340 -0.000 0.000 0.214 96 R C -0.458 175.849 176.300 0.011 0.000 1.269 96 R CA -0.195 55.908 56.100 0.005 0.000 0.808 96 R CB -1.429 nan 30.300 nan 0.000 1.444 96 R HN 1.253 nan 8.270 nan 0.000 0.350 97 A N 1.299 124.129 122.820 0.017 0.000 2.438 97 A HA 0.656 4.976 4.320 -0.000 0.000 0.280 97 A C 1.052 178.646 177.584 0.017 0.000 1.160 97 A CA 0.510 52.562 52.037 0.025 0.000 0.821 97 A CB -0.052 nan 19.000 nan 0.000 1.101 97 A HN 1.779 nan 8.150 nan 0.000 0.515 98 G N 0.842 109.651 108.800 0.015 0.000 2.557 98 G HA2 0.499 4.459 3.960 -0.000 0.000 0.302 98 G HA3 0.499 4.459 3.960 -0.000 0.000 0.302 98 G C 0.161 175.055 174.900 -0.010 0.000 1.311 98 G CA 0.189 45.287 45.100 -0.005 0.000 1.030 98 G HN 1.342 nan 8.290 nan 0.000 0.509 99 S N -0.748 114.921 115.700 -0.052 0.000 2.128 99 S HA 0.236 4.705 4.470 -0.000 0.000 0.157 99 S C 0.566 175.078 174.600 -0.146 0.000 1.650 99 S CA -0.441 57.696 58.200 -0.104 0.000 1.269 99 S CB 1.026 64.125 63.200 -0.168 0.000 1.227 99 S HN 0.708 nan 8.310 nan 0.000 0.405 100 E N 1.074 121.232 120.200 -0.071 0.000 2.230 100 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 100 E C 1.558 178.120 176.600 -0.063 0.000 0.987 100 E CA 0.188 56.552 56.400 -0.059 0.000 0.841 100 E CB -0.339 29.358 29.700 -0.005 0.000 0.783 100 E HN 0.551 nan 8.360 nan 0.000 0.481 101 L N 1.862 123.063 121.223 -0.036 0.000 2.044 101 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 101 L C 2.614 179.335 176.870 -0.249 0.000 1.075 101 L CA 2.084 56.920 54.840 -0.007 0.000 0.747 101 L CB -0.862 41.318 42.059 0.201 0.000 0.903 101 L HN 0.149 nan 8.230 nan 0.000 0.435 102 S N -0.343 115.006 115.700 -0.584 0.000 2.359 102 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 102 S C 1.823 176.136 174.600 -0.479 0.000 1.035 102 S CA 2.038 59.690 58.200 -0.914 0.000 1.018 102 S CB -0.730 61.545 63.200 -1.543 0.000 0.876 102 S HN 0.715 nan 8.310 nan 0.000 0.448 103 N N 0.449 118.935 118.700 -0.356 0.000 2.036 103 N HA -0.115 4.624 4.740 -0.000 0.000 0.195 103 N C 2.165 177.538 175.510 -0.228 0.000 1.037 103 N CA 1.298 54.200 53.050 -0.247 0.000 0.855 103 N CB -0.163 38.210 38.487 -0.190 0.000 1.033 103 N HN 0.236 nan 8.380 nan 0.000 0.423 104 R N 1.169 121.547 120.500 -0.204 0.000 2.096 104 R HA -0.094 4.246 4.340 -0.000 0.000 0.240 104 R C 2.226 178.348 176.300 -0.297 0.000 1.139 104 R CA 1.072 57.043 56.100 -0.214 0.000 0.952 104 R CB -1.037 29.216 30.300 -0.079 0.000 0.854 104 R HN 0.382 nan 8.270 nan 0.000 0.436 105 I N 0.367 120.740 120.570 -0.328 0.000 2.264 105 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 105 I C 2.436 178.474 176.117 -0.132 0.000 1.111 105 I CA 1.434 62.556 61.300 -0.298 0.000 1.382 105 I CB -0.206 37.615 38.000 -0.299 0.000 1.060 105 I HN 0.137 nan 8.210 nan 0.000 0.418 106 R N 0.512 120.909 120.500 -0.171 0.000 2.090 106 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 106 R C 2.574 178.804 176.300 -0.116 0.000 1.110 106 R CA 1.474 57.504 56.100 -0.117 0.000 0.973 106 R CB -0.570 29.649 30.300 -0.135 0.000 0.869 106 R HN 0.455 nan 8.270 nan 0.000 0.440 107 E N 0.846 120.924 120.200 -0.203 0.000 2.150 107 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 107 E C 1.645 178.087 176.600 -0.263 0.000 0.985 107 E CA 1.301 57.556 56.400 -0.242 0.000 0.814 107 E CB -0.667 28.851 29.700 -0.304 0.000 0.752 107 E HN 0.458 nan 8.360 nan 0.000 0.466 108 H N -0.087 118.911 119.070 -0.120 0.000 2.357 108 H HA -0.002 4.554 4.556 -0.001 0.000 0.301 108 H C 2.675 178.070 175.328 0.112 0.000 1.082 108 H CA 1.329 57.348 56.048 -0.049 0.000 1.342 108 H CB -0.777 29.052 29.762 0.112 0.000 1.389 108 H HN 0.486 nan 8.280 nan 0.000 0.511 109 G N 1.088 109.980 108.800 0.153 0.000 2.491 109 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 109 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 109 G C 1.938 176.872 174.900 0.057 0.000 1.180 109 G CA 0.729 45.878 45.100 0.082 0.000 0.774 109 G HN 0.329 nan 8.290 nan 0.000 0.562 110 R N 0.005 120.518 120.500 0.022 0.000 2.096 110 R HA -0.056 4.283 4.340 -0.000 0.000 0.235 110 R C 2.471 178.794 176.300 0.038 0.000 1.127 110 R CA 1.187 57.295 56.100 0.013 0.000 0.968 110 R CB -0.267 30.022 30.300 -0.020 0.000 0.861 110 R HN 0.283 nan 8.270 nan 0.000 0.440 111 N N 0.904 119.631 118.700 0.046 0.000 2.120 111 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 111 N C 1.788 177.428 175.510 0.216 0.000 1.024 111 N CA 1.132 54.238 53.050 0.093 0.000 0.852 111 N CB -0.174 38.294 38.487 -0.031 0.000 1.003 111 N HN 0.180 nan 8.380 nan 0.000 0.424 112 I N 0.880 121.584 120.570 0.223 0.000 2.361 112 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 112 I C 1.992 178.156 176.117 0.080 0.000 1.133 112 I CA 0.752 62.134 61.300 0.136 0.000 1.413 112 I CB -0.116 37.794 38.000 -0.150 0.000 1.073 112 I HN 0.071 nan 8.210 nan 0.000 0.424 113 A N 0.096 122.957 122.820 0.068 0.000 2.121 113 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 113 A C 2.164 179.779 177.584 0.052 0.000 1.154 113 A CA 1.212 53.283 52.037 0.057 0.000 0.679 113 A CB -0.309 18.718 19.000 0.046 0.000 0.795 113 A HN 0.326 nan 8.150 nan 0.000 0.458 114 K N 0.092 120.528 120.400 0.060 0.000 2.400 114 K HA 0.023 4.343 4.320 -0.000 0.000 0.194 114 K C 0.571 177.187 176.600 0.027 0.000 1.033 114 K CA 0.709 57.020 56.287 0.039 0.000 1.021 114 K CB 0.073 32.594 32.500 0.035 0.000 0.808 114 K HN 0.647 nan 8.250 nan 0.000 0.505 115 T N -1.696 112.881 114.554 0.037 0.000 2.882 115 T HA 0.062 4.411 4.350 -0.000 0.000 0.287 115 T C 1.302 175.992 174.700 -0.017 0.000 1.014 115 T CA -0.370 61.718 62.100 -0.020 0.000 1.049 115 T CB 1.710 70.534 68.868 -0.073 0.000 1.001 115 T HN 0.042 nan 8.240 nan 0.000 0.525 116 S N 1.022 116.699 115.700 -0.039 0.000 2.439 116 S HA -0.073 4.396 4.470 -0.000 0.000 0.224 116 S C 1.442 176.040 174.600 -0.004 0.000 1.029 116 S CA 0.412 58.604 58.200 -0.013 0.000 0.946 116 S CB -0.634 62.556 63.200 -0.016 0.000 0.797 116 S HN 0.859 nan 8.310 nan 0.000 0.504 117 N N 1.047 119.717 118.700 -0.050 0.000 2.280 117 N HA 0.264 5.003 4.740 -0.000 0.000 0.192 117 N C -0.051 175.398 175.510 -0.101 0.000 1.109 117 N CA -0.052 52.953 53.050 -0.075 0.000 0.855 117 N CB -0.323 38.056 38.487 -0.180 0.000 0.974 117 N HN 0.416 nan 8.380 nan 0.000 0.482 118 L N -0.317 120.888 121.223 -0.031 0.000 2.342 118 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 118 L C -0.835 176.173 176.870 0.230 0.000 1.008 118 L CA -0.975 53.945 54.840 0.133 0.000 0.818 118 L CB 1.909 44.050 42.059 0.137 0.000 1.296 118 L HN -0.048 nan 8.230 nan 0.000 0.427 119 D N 1.767 122.393 120.400 0.377 0.000 2.481 119 D HA 0.154 4.793 4.640 -0.000 0.000 0.246 119 D C 0.486 177.029 176.300 0.405 0.000 1.109 119 D CA -0.536 53.643 54.000 0.298 0.000 0.845 119 D CB 2.071 43.014 40.800 0.240 0.000 1.160 119 D HN 0.341 nan 8.370 nan 0.000 0.534 120 L N 3.909 125.301 121.223 0.281 0.000 2.129 120 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 120 L C 2.079 179.150 176.870 0.334 0.000 1.087 120 L CA 1.622 56.630 54.840 0.280 0.000 0.757 120 L CB -0.365 41.776 42.059 0.136 0.000 0.896 120 L HN 0.608 nan 8.230 nan 0.000 0.434 121 C N -0.400 119.042 119.300 0.236 0.000 2.413 121 C HA -0.113 4.347 4.460 -0.000 0.000 0.292 121 C C 1.871 176.951 174.990 0.150 0.000 1.435 121 C CA 0.625 59.747 59.018 0.172 0.000 1.791 121 C CB -1.299 26.514 27.740 0.122 0.000 1.784 121 C HN 0.527 nan 8.230 nan 0.000 0.548 122 D N -1.101 119.414 120.400 0.192 0.000 2.339 122 D HA 0.187 4.827 4.640 -0.000 0.000 0.217 122 D C -0.017 176.149 176.300 -0.224 0.000 1.050 122 D CA 0.445 54.380 54.000 -0.108 0.000 0.856 122 D CB 0.156 40.808 40.800 -0.248 0.000 0.922 122 D HN 0.373 nan 8.370 nan 0.000 0.518 123 F N 0.211 120.207 119.950 0.077 0.000 2.532 123 F HA 0.354 4.881 4.527 -0.000 0.000 0.321 123 F C 0.544 176.405 175.800 0.103 0.000 1.089 123 F CA -0.629 57.445 58.000 0.123 0.000 0.926 123 F CB 1.874 40.969 39.000 0.159 0.000 1.168 123 F HN -0.334 nan 8.300 nan 0.000 0.459 124 S N 0.246 116.122 115.700 0.294 0.000 2.720 124 S HA 0.850 5.320 4.470 -0.000 0.000 0.287 124 S C -1.187 173.582 174.600 0.281 0.000 1.168 124 S CA -0.994 57.308 58.200 0.171 0.000 0.832 124 S CB 1.768 64.887 63.200 -0.135 0.000 1.166 124 S HN 0.925 nan 8.310 nan 0.000 0.493 125 C N -0.349 119.094 119.300 0.237 0.000 3.173 125 C HA 0.874 5.334 4.460 -0.000 0.000 0.310 125 C C -0.867 174.292 174.990 0.282 0.000 1.306 125 C CA -0.821 58.418 59.018 0.369 0.000 1.426 125 C CB 1.014 28.993 27.740 0.399 0.000 1.800 125 C HN 1.024 nan 8.230 nan 0.000 0.470 126 R N 0.559 121.263 120.500 0.341 0.000 2.832 126 R HA 0.902 5.242 4.340 -0.000 0.000 0.271 126 R C -1.268 175.185 176.300 0.256 0.000 0.996 126 R CA -0.311 55.813 56.100 0.041 0.000 0.977 126 R CB 2.093 32.220 30.300 -0.289 0.000 1.168 126 R HN 0.865 nan 8.270 nan 0.000 0.482 127 F N -1.887 118.060 119.950 -0.004 0.000 2.668 127 F HA 0.678 5.205 4.527 -0.000 0.000 0.309 127 F C -1.651 174.232 175.800 0.138 0.000 1.117 127 F CA -1.104 57.035 58.000 0.231 0.000 0.951 127 F CB 1.167 40.357 39.000 0.317 0.000 1.323 127 F HN 0.110 nan 8.300 nan 0.000 0.451 128 V N 3.110 123.364 119.914 0.567 0.000 2.686 128 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 128 V C -0.380 175.993 176.094 0.466 0.000 1.065 128 V CA -0.739 61.794 62.300 0.387 0.000 0.894 128 V CB 1.988 34.075 31.823 0.440 0.000 1.004 128 V HN 0.759 nan 8.190 nan 0.000 0.424 129 I N 4.627 125.365 120.570 0.280 0.000 2.365 129 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 129 I C -0.864 175.288 176.117 0.058 0.000 1.004 129 I CA 0.007 61.481 61.300 0.289 0.000 1.311 129 I CB 0.912 39.058 38.000 0.244 0.000 1.401 129 I HN 0.447 nan 8.210 nan 0.000 0.491 130 F N 4.971 125.020 119.950 0.166 0.000 2.375 130 F HA 0.322 4.849 4.527 -0.000 0.000 0.361 130 F C 0.787 176.641 175.800 0.090 0.000 1.117 130 F CA -0.913 57.150 58.000 0.105 0.000 1.037 130 F CB 0.799 39.860 39.000 0.100 0.000 1.192 130 F HN 0.416 nan 8.300 nan 0.000 0.452 131 E N 1.572 121.876 120.200 0.174 0.000 2.428 131 E HA 0.172 4.522 4.350 -0.000 0.000 0.257 131 E C 1.142 177.821 176.600 0.132 0.000 1.197 131 E CA 0.539 57.016 56.400 0.128 0.000 0.974 131 E CB 0.470 30.212 29.700 0.071 0.000 0.976 131 E HN 0.771 nan 8.360 nan 0.000 0.463 132 A N 1.565 124.443 122.820 0.097 0.000 2.818 132 A HA -0.384 3.936 4.320 -0.000 0.000 0.286 132 A C 1.845 179.475 177.584 0.076 0.000 2.020 132 A CA 3.953 56.035 52.037 0.074 0.000 1.039 132 A CB -2.236 16.797 19.000 0.055 0.000 0.577 132 A HN 0.811 nan 8.150 nan 0.000 0.390 133 T N -2.414 112.180 114.554 0.066 0.000 3.160 133 T HA 0.343 4.693 4.350 -0.000 0.000 0.257 133 T C 1.295 176.041 174.700 0.077 0.000 1.147 133 T CA 1.392 63.528 62.100 0.059 0.000 1.064 133 T CB -0.346 68.549 68.868 0.044 0.000 0.949 133 T HN 1.375 nan 8.240 nan 0.000 0.526 134 G N 1.258 110.128 108.800 0.117 0.000 3.088 134 G HA2 0.101 4.060 3.960 -0.000 0.000 0.217 134 G HA3 0.101 4.060 3.960 -0.000 0.000 0.217 134 G C 1.604 176.609 174.900 0.174 0.000 1.159 134 G CA 0.346 45.550 45.100 0.174 0.000 0.760 134 G HN 0.609 nan 8.290 nan 0.000 0.550 135 S N 1.200 116.972 115.700 0.121 0.000 2.419 135 S HA -0.169 4.300 4.470 -0.000 0.000 0.235 135 S C 1.672 176.246 174.600 -0.044 0.000 1.019 135 S CA 1.356 59.589 58.200 0.055 0.000 0.982 135 S CB -0.186 63.050 63.200 0.061 0.000 0.789 135 S HN 0.229 nan 8.310 nan 0.000 0.490 136 D N 1.997 122.390 120.400 -0.012 0.000 2.133 136 D HA -0.129 4.511 4.640 -0.000 0.000 0.192 136 D C 1.790 178.043 176.300 -0.079 0.000 1.001 136 D CA 1.463 55.443 54.000 -0.033 0.000 0.844 136 D CB -0.399 40.398 40.800 -0.005 0.000 0.944 136 D HN 0.466 nan 8.370 nan 0.000 0.447 137 M N -0.162 119.387 119.600 -0.085 0.000 2.446 137 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 137 M C 2.066 178.131 176.300 -0.393 0.000 1.066 137 M CA 0.461 55.685 55.300 -0.127 0.000 1.087 137 M CB -0.097 32.530 32.600 0.045 0.000 1.406 137 M HN 0.042 nan 8.290 nan 0.000 0.459 138 I N -0.307 119.907 120.570 -0.593 0.000 2.118 138 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 138 I C 2.417 178.351 176.117 -0.305 0.000 1.070 138 I CA 1.492 62.389 61.300 -0.671 0.000 1.327 138 I CB -0.555 37.184 38.000 -0.435 0.000 1.034 138 I HN 0.210 nan 8.210 nan 0.000 0.405 139 S N -0.097 115.497 115.700 -0.178 0.000 2.402 139 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 139 S C 1.998 176.555 174.600 -0.072 0.000 1.030 139 S CA 1.960 60.098 58.200 -0.102 0.000 1.003 139 S CB -0.475 62.682 63.200 -0.071 0.000 0.813 139 S HN 0.510 nan 8.310 nan 0.000 0.477 140 T N 1.851 116.372 114.554 -0.054 0.000 2.809 140 T HA 0.009 4.358 4.350 -0.000 0.000 0.260 140 T C 2.016 176.747 174.700 0.052 0.000 1.039 140 T CA 1.056 63.176 62.100 0.034 0.000 1.141 140 T CB -0.359 68.574 68.868 0.109 0.000 0.869 140 T HN 0.214 nan 8.240 nan 0.000 0.437 141 V N 1.669 121.600 119.914 0.029 0.000 2.261 141 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 141 V C 2.543 178.612 176.094 -0.041 0.000 1.047 141 V CA 1.784 64.113 62.300 0.048 0.000 1.015 141 V CB -0.660 31.273 31.823 0.183 0.000 0.642 141 V HN 0.518 nan 8.190 nan 0.000 0.446 142 E N 0.357 120.507 120.200 -0.083 0.000 2.068 142 E HA -0.358 3.992 4.350 -0.000 0.000 0.207 142 E C 2.269 178.803 176.600 -0.110 0.000 1.032 142 E CA 2.057 58.377 56.400 -0.134 0.000 0.839 142 E CB -0.293 29.325 29.700 -0.137 0.000 0.758 142 E HN 0.538 nan 8.360 nan 0.000 0.457 143 A N 1.188 123.970 122.820 -0.065 0.000 1.892 143 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 143 A C 2.446 180.015 177.584 -0.025 0.000 1.188 143 A CA 2.642 54.655 52.037 -0.040 0.000 0.631 143 A CB -1.021 17.971 19.000 -0.013 0.000 0.822 143 A HN 0.472 nan 8.150 nan 0.000 0.447 144 A N -0.356 122.463 122.820 -0.001 0.000 1.892 144 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 144 A C 2.197 179.756 177.584 -0.042 0.000 1.188 144 A CA 1.788 53.823 52.037 -0.003 0.000 0.631 144 A CB -0.738 18.271 19.000 0.016 0.000 0.822 144 A HN 0.513 nan 8.150 nan 0.000 0.447 145 L N -0.683 120.504 121.223 -0.060 0.000 2.046 145 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 145 L C 2.491 179.372 176.870 0.019 0.000 1.077 145 L CA 1.282 56.112 54.840 -0.016 0.000 0.747 145 L CB -0.476 41.482 42.059 -0.168 0.000 0.896 145 L HN 0.384 nan 8.230 nan 0.000 0.432 146 I N -0.222 120.318 120.570 -0.051 0.000 2.252 146 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 146 I C 2.656 178.767 176.117 -0.010 0.000 1.102 146 I CA 1.321 62.597 61.300 -0.041 0.000 1.385 146 I CB -0.245 37.709 38.000 -0.075 0.000 1.064 146 I HN 0.257 nan 8.210 nan 0.000 0.414 147 K N 1.324 121.708 120.400 -0.026 0.000 2.155 147 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 147 K C 2.036 178.597 176.600 -0.065 0.000 1.052 147 K CA 1.029 57.300 56.287 -0.027 0.000 0.948 147 K CB 0.109 32.599 32.500 -0.018 0.000 0.728 147 K HN 0.202 nan 8.250 nan 0.000 0.448 148 I N -0.195 120.299 120.570 -0.126 0.000 2.162 148 I HA -0.234 3.936 4.170 -0.000 0.000 0.238 148 I C 1.454 177.388 176.117 -0.306 0.000 1.076 148 I CA 1.167 62.289 61.300 -0.296 0.000 1.353 148 I CB -0.086 37.594 38.000 -0.533 0.000 1.063 148 I HN 0.124 nan 8.210 nan 0.000 0.408 149 Y N 0.430 120.729 120.300 -0.001 0.000 2.523 149 Y HA 0.142 4.691 4.550 -0.001 0.000 0.279 149 Y C 0.640 176.573 175.900 0.055 0.000 1.139 149 Y CA -0.291 57.826 58.100 0.029 0.000 1.296 149 Y CB -0.261 38.213 38.460 0.022 0.000 1.045 149 Y HN -0.039 nan 8.280 nan 0.000 0.538 150 K N 0.424 120.914 120.400 0.149 0.000 3.730 150 K HA -0.199 4.121 4.320 -0.000 0.000 0.276 150 K C -2.873 173.848 176.600 0.202 0.000 0.904 150 K CA -0.219 56.156 56.287 0.147 0.000 0.741 150 K CB -0.993 31.591 32.500 0.141 0.000 1.542 150 K HN 0.217 nan 8.250 nan 0.000 0.446 151 P HA -0.019 nan 4.420 nan 0.000 0.274 151 P C 0.710 177.990 177.300 -0.033 0.000 1.237 151 P CA -0.619 62.515 63.100 0.057 0.000 0.793 151 P CB 0.681 32.351 31.700 -0.050 0.000 0.977 152 L N 1.522 122.619 121.223 -0.210 0.000 2.083 152 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 152 L C 1.272 178.204 176.870 0.104 0.000 1.083 152 L CA 1.915 56.527 54.840 -0.380 0.000 0.752 152 L CB -0.942 40.824 42.059 -0.488 0.000 0.899 152 L HN 0.426 nan 8.230 nan 0.000 0.433 153 W N -0.459 120.847 121.300 0.010 0.000 3.047 153 W HA 0.080 4.741 4.660 0.001 0.000 0.250 153 W C 2.055 178.712 176.519 0.231 0.000 1.314 153 W CA 0.101 57.553 57.345 0.178 0.000 1.540 153 W CB -0.984 28.604 29.460 0.213 0.000 1.127 153 W HN 0.341 nan 8.180 nan 0.000 0.679 154 N N -0.909 117.975 118.700 0.307 0.000 2.415 154 N HA -0.048 4.691 4.740 -0.000 0.000 0.174 154 N C 1.570 177.159 175.510 0.131 0.000 1.048 154 N CA 1.690 54.844 53.050 0.173 0.000 0.895 154 N CB 0.130 38.617 38.487 0.001 0.000 1.036 154 N HN 0.135 nan 8.380 nan 0.000 0.449 155 T N -3.278 111.343 114.554 0.111 0.000 2.955 155 T HA 0.248 4.598 4.350 -0.000 0.000 0.251 155 T C 1.605 176.357 174.700 0.087 0.000 1.002 155 T CA 0.040 62.194 62.100 0.090 0.000 0.970 155 T CB 0.239 69.162 68.868 0.091 0.000 1.091 155 T HN -0.151 nan 8.240 nan 0.000 0.495 156 V N 0.482 120.440 119.914 0.073 0.000 3.103 156 V HA 0.373 4.493 4.120 -0.000 0.000 0.229 156 V C 0.522 176.692 176.094 0.126 0.000 1.304 156 V CA -0.019 62.317 62.300 0.059 0.000 1.298 156 V CB 1.168 32.963 31.823 -0.046 0.000 1.093 156 V HN 0.325 nan 8.190 nan 0.000 0.489 157 V N 2.327 122.364 119.914 0.207 0.000 2.204 157 V HA 0.390 4.510 4.120 -0.000 0.000 0.264 157 V C -0.634 175.629 176.094 0.281 0.000 1.106 157 V CA -0.725 61.737 62.300 0.269 0.000 0.947 157 V CB 0.242 32.285 31.823 0.368 0.000 1.164 157 V HN 0.308 nan 8.190 nan 0.000 0.461 158 D N 2.635 123.174 120.400 0.232 0.000 2.378 158 D HA 0.452 5.091 4.640 -0.000 0.000 0.238 158 D C 1.290 177.714 176.300 0.207 0.000 1.180 158 D CA 1.711 55.836 54.000 0.208 0.000 0.895 158 D CB 1.497 42.402 40.800 0.176 0.000 1.192 158 D HN 0.677 nan 8.370 nan 0.000 0.438 159 G N 0.396 109.282 108.800 0.144 0.000 2.255 159 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.196 159 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.196 159 G C 0.880 175.715 174.900 -0.109 0.000 0.998 159 G CA 0.073 45.242 45.100 0.115 0.000 0.656 159 G HN 0.433 nan 8.290 nan 0.000 0.490 160 F N 2.545 122.134 119.950 -0.601 0.000 2.171 160 F HA 0.158 4.684 4.527 -0.001 0.000 0.300 160 F C 2.388 177.870 175.800 -0.530 0.000 1.090 160 F CA 2.681 59.993 58.000 -1.148 0.000 1.293 160 F CB -0.444 37.599 39.000 -1.595 0.000 1.013 160 F HN 0.175 nan 8.300 nan 0.000 0.486 161 G N -0.295 108.365 108.800 -0.232 0.000 2.509 161 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.218 161 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.218 161 G C 0.425 175.218 174.900 -0.179 0.000 1.124 161 G CA 0.041 45.093 45.100 -0.080 0.000 0.776 161 G HN 0.385 nan 8.290 nan 0.000 0.547 162 N N 0.486 119.111 118.700 -0.125 0.000 2.440 162 N HA 0.184 4.924 4.740 -0.000 0.000 0.265 162 N C 0.003 175.433 175.510 -0.134 0.000 1.239 162 N CA -0.091 52.900 53.050 -0.099 0.000 0.909 162 N CB 0.408 38.953 38.487 0.097 0.000 1.066 162 N HN 0.457 nan 8.380 nan 0.000 0.474 163 H N -0.149 118.808 119.070 -0.188 0.000 2.660 163 H HA 0.034 4.589 4.556 -0.001 0.000 0.374 163 H C 0.856 175.785 175.328 -0.665 0.000 1.291 163 H CA -0.436 55.435 56.048 -0.295 0.000 1.437 163 H CB 0.552 30.169 29.762 -0.242 0.000 1.509 163 H HN 0.434 nan 8.280 nan 0.000 0.614 164 T N 0.933 115.018 114.554 -0.782 0.000 2.905 164 T HA -0.024 4.326 4.350 -0.000 0.000 0.299 164 T C -1.620 172.617 174.700 -0.773 0.000 1.024 164 T CA -1.181 60.032 62.100 -1.478 0.000 1.151 164 T CB 0.360 68.581 68.868 -1.079 0.000 0.987 164 T HN 0.427 nan 8.240 nan 0.000 0.535 165 P HA 0.258 nan 4.420 nan 0.000 0.224 165 P C 0.898 178.082 177.300 -0.193 0.000 1.157 165 P CA 0.980 63.886 63.100 -0.323 0.000 0.799 165 P CB -0.418 31.161 31.700 -0.201 0.000 0.809 166 G N -0.513 108.178 108.800 -0.182 0.000 2.795 166 G HA2 0.068 4.027 3.960 -0.000 0.000 0.664 166 G HA3 0.068 4.027 3.960 -0.000 0.000 0.664 166 G C 0.020 174.932 174.900 0.020 0.000 1.381 166 G CA -0.723 44.331 45.100 -0.077 0.000 0.853 166 G HN 0.360 nan 8.290 nan 0.000 0.545 167 A N -0.479 122.374 122.820 0.055 0.000 2.409 167 A HA 0.703 5.022 4.320 -0.000 0.000 0.246 167 A C 2.338 180.003 177.584 0.135 0.000 1.099 167 A CA 2.337 54.458 52.037 0.141 0.000 0.789 167 A CB -0.221 18.837 19.000 0.096 0.000 1.053 167 A HN 3.030 nan 8.150 nan 0.000 0.503 168 G N -0.131 108.808 108.800 0.232 0.000 2.328 168 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 168 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 168 G C 0.785 175.660 174.900 -0.041 0.000 1.014 168 G CA 0.937 46.088 45.100 0.085 0.000 0.620 168 G HN 0.918 nan 8.290 nan 0.000 0.530 169 R N 0.126 120.612 120.500 -0.023 0.000 2.652 169 R HA 0.355 4.695 4.340 -0.000 0.000 0.372 169 R C 1.759 178.016 176.300 -0.073 0.000 1.104 169 R CA 0.279 56.320 56.100 -0.098 0.000 1.072 169 R CB -0.242 30.020 30.300 -0.064 0.000 1.367 169 R HN 0.544 nan 8.270 nan 0.000 0.577 170 F N -0.783 119.180 119.950 0.023 0.000 2.451 170 F HA 0.151 4.679 4.527 0.000 0.000 0.299 170 F C 1.762 177.592 175.800 0.050 0.000 1.101 170 F CA 0.598 58.623 58.000 0.042 0.000 1.436 170 F CB -0.108 38.913 39.000 0.034 0.000 1.074 170 F HN -0.084 nan 8.300 nan 0.000 0.553 171 A N 0.713 123.186 122.820 -0.579 0.000 2.178 171 A HA 0.061 4.381 4.320 -0.000 0.000 0.211 171 A C 1.323 178.840 177.584 -0.113 0.000 1.157 171 A CA 0.033 51.870 52.037 -0.335 0.000 0.780 171 A CB -0.756 17.911 19.000 -0.554 0.000 0.828 171 A HN 0.644 nan 8.150 nan 0.000 0.476 172 Q N -0.330 119.422 119.800 -0.080 0.000 2.454 172 Q HA 0.549 4.889 4.340 -0.000 0.000 0.247 172 Q C 0.111 176.151 176.000 0.067 0.000 1.028 172 Q CA -0.171 55.629 55.803 -0.005 0.000 0.910 172 Q CB 0.550 29.291 28.738 0.006 0.000 1.276 172 Q HN 0.262 nan 8.270 nan 0.000 0.489 173 A N 1.945 124.814 122.820 0.081 0.000 2.425 173 A HA 0.196 4.516 4.320 -0.000 0.000 0.249 173 A C 0.110 177.791 177.584 0.160 0.000 1.084 173 A CA -0.420 51.697 52.037 0.133 0.000 0.781 173 A CB 0.256 19.329 19.000 0.123 0.000 1.019 173 A HN 0.813 nan 8.150 nan 0.000 0.490 174 K N 1.491 122.000 120.400 0.181 0.000 2.230 174 K HA 0.296 4.616 4.320 -0.000 0.000 0.253 174 K C 0.135 176.803 176.600 0.114 0.000 1.008 174 K CA 0.333 56.699 56.287 0.131 0.000 0.910 174 K CB 0.431 32.948 32.500 0.029 0.000 0.994 174 K HN 0.743 nan 8.250 nan 0.000 0.495 175 S N 0.958 116.726 115.700 0.114 0.000 2.617 175 S HA 0.120 4.590 4.470 -0.000 0.000 0.283 175 S C 0.292 174.958 174.600 0.110 0.000 1.189 175 S CA -0.616 57.670 58.200 0.143 0.000 1.036 175 S CB 1.464 64.782 63.200 0.197 0.000 1.014 175 S HN 0.661 nan 8.310 nan 0.000 0.522 176 D N 1.068 121.555 120.400 0.145 0.000 2.154 176 D HA -0.168 4.472 4.640 -0.000 0.000 0.190 176 D C 1.230 177.581 176.300 0.084 0.000 1.003 176 D CA 1.789 55.867 54.000 0.130 0.000 0.849 176 D CB -0.492 40.419 40.800 0.186 0.000 0.942 176 D HN 0.822 nan 8.370 nan 0.000 0.446 177 W N 2.119 123.397 121.300 -0.037 0.000 2.315 177 W HA -0.209 4.450 4.660 -0.001 0.000 0.323 177 W C 2.002 178.462 176.519 -0.098 0.000 1.233 177 W CA 2.080 59.366 57.345 -0.099 0.000 1.267 177 W CB -0.301 29.048 29.460 -0.185 0.000 1.160 177 W HN -0.070 nan 8.180 nan 0.000 0.474 178 D N -0.156 120.351 120.400 0.178 0.000 2.158 178 D HA -0.246 4.394 4.640 -0.000 0.000 0.197 178 D C 2.226 178.388 176.300 -0.231 0.000 0.995 178 D CA 2.275 56.242 54.000 -0.054 0.000 0.846 178 D CB -0.955 39.817 40.800 -0.047 0.000 0.941 178 D HN 0.313 nan 8.370 nan 0.000 0.456 179 V N 1.970 121.759 119.914 -0.208 0.000 2.343 179 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 179 V C 2.233 178.165 176.094 -0.271 0.000 1.051 179 V CA 1.715 63.863 62.300 -0.253 0.000 1.036 179 V CB -0.495 31.168 31.823 -0.266 0.000 0.654 179 V HN 0.313 nan 8.190 nan 0.000 0.451 180 I N -2.382 117.964 120.570 -0.373 0.000 3.226 180 I HA 0.165 4.334 4.170 -0.000 0.000 0.277 180 I C 1.014 176.647 176.117 -0.807 0.000 1.243 180 I CA 0.752 61.741 61.300 -0.518 0.000 1.459 180 I CB -0.340 37.339 38.000 -0.534 0.000 1.093 180 I HN 0.291 nan 8.210 nan 0.000 0.453 181 H N 3.436 122.112 119.070 -0.656 0.000 2.317 181 H HA 0.460 5.016 4.556 -0.000 0.000 0.231 181 H C -2.491 172.468 175.328 -0.615 0.000 1.442 181 H CA -2.207 53.340 56.048 -0.834 0.000 1.336 181 H CB -0.097 28.681 29.762 -1.640 0.000 1.533 181 H HN 0.265 nan 8.280 nan 0.000 0.522 182 P HA 0.211 nan 4.420 nan 0.000 0.272 182 P C 0.538 177.755 177.300 -0.139 0.000 1.230 182 P CA -0.127 62.856 63.100 -0.196 0.000 0.788 182 P CB 1.464 33.072 31.700 -0.153 0.000 0.949 183 G N 1.536 110.275 108.800 -0.101 0.000 2.744 183 G HA2 0.447 4.407 3.960 -0.000 0.000 0.286 183 G HA3 0.447 4.407 3.960 -0.000 0.000 0.286 183 G C -0.777 174.047 174.900 -0.127 0.000 1.497 183 G CA -0.721 44.305 45.100 -0.124 0.000 1.070 183 G HN 0.270 nan 8.290 nan 0.000 0.539 184 R N 1.833 122.202 120.500 -0.218 0.000 2.438 184 R HA 0.251 4.590 4.340 -0.000 0.000 0.287 184 R C 0.748 176.840 176.300 -0.347 0.000 1.077 184 R CA -0.350 55.550 56.100 -0.333 0.000 1.034 184 R CB 1.448 31.331 30.300 -0.695 0.000 0.993 184 R HN 0.573 nan 8.270 nan 0.000 0.459 185 E N 2.700 122.800 120.200 -0.166 0.000 2.118 185 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 185 E C 1.463 178.063 176.600 0.001 0.000 0.992 185 E CA 1.822 58.189 56.400 -0.054 0.000 0.804 185 E CB -0.058 29.657 29.700 0.025 0.000 0.741 185 E HN 0.749 nan 8.360 nan 0.000 0.458 186 W N 0.217 121.532 121.300 0.025 0.000 2.402 186 W HA 0.076 4.735 4.660 -0.002 0.000 0.286 186 W C 1.889 178.433 176.519 0.040 0.000 1.221 186 W CA 0.583 57.945 57.345 0.029 0.000 1.257 186 W CB -0.680 28.793 29.460 0.021 0.000 1.120 186 W HN 0.050 nan 8.180 nan 0.000 0.551 187 A N 1.890 124.521 122.820 -0.316 0.000 1.903 187 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 187 A C 1.876 179.459 177.584 -0.002 0.000 1.191 187 A CA 2.565 54.478 52.037 -0.207 0.000 0.638 187 A CB -1.038 17.707 19.000 -0.425 0.000 0.823 187 A HN 0.308 nan 8.150 nan 0.000 0.451 188 E N -0.215 119.971 120.200 -0.024 0.000 2.204 188 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 188 E C 1.750 178.395 176.600 0.076 0.000 0.990 188 E CA 1.085 57.493 56.400 0.013 0.000 0.821 188 E CB -0.124 29.573 29.700 -0.004 0.000 0.750 188 E HN 0.618 nan 8.360 nan 0.000 0.477 189 K N -0.864 119.611 120.400 0.124 0.000 2.487 189 K HA 0.090 4.410 4.320 -0.000 0.000 0.192 189 K C -0.305 176.413 176.600 0.197 0.000 1.027 189 K CA -0.101 56.277 56.287 0.152 0.000 1.054 189 K CB 0.125 32.725 32.500 0.167 0.000 0.824 189 K HN 0.093 nan 8.250 nan 0.000 0.510 190 C N 1.494 120.916 119.300 0.203 0.000 2.325 190 C HA 0.145 4.604 4.460 -0.000 0.000 0.347 190 C C 1.571 176.671 174.990 0.184 0.000 1.263 190 C CA -0.510 58.634 59.018 0.211 0.000 1.806 190 C CB 0.463 28.340 27.740 0.228 0.000 2.405 190 C HN 0.470 nan 8.230 nan 0.000 0.537 191 T N -0.459 114.207 114.554 0.186 0.000 3.043 191 T HA 0.229 4.579 4.350 -0.000 0.000 0.272 191 T C 0.883 175.661 174.700 0.129 0.000 0.990 191 T CA 0.204 62.404 62.100 0.166 0.000 0.897 191 T CB 0.086 69.062 68.868 0.180 0.000 1.111 191 T HN 0.754 nan 8.240 nan 0.000 0.529 192 G N 1.361 110.227 108.800 0.110 0.000 2.716 192 G HA2 0.435 4.394 3.960 -0.000 0.000 0.251 192 G HA3 0.435 4.394 3.960 -0.000 0.000 0.251 192 G C -0.360 174.575 174.900 0.059 0.000 1.224 192 G CA -0.448 44.691 45.100 0.065 0.000 0.891 192 G HN 0.338 nan 8.290 nan 0.000 0.561 193 V N 1.869 121.785 119.914 0.002 0.000 2.432 193 V HA 0.298 4.417 4.120 -0.000 0.000 0.271 193 V C 0.228 176.292 176.094 -0.051 0.000 1.046 193 V CA -0.371 61.880 62.300 -0.083 0.000 0.945 193 V CB 0.115 31.882 31.823 -0.093 0.000 0.992 193 V HN 0.923 nan 8.190 nan 0.000 0.471 194 H N 1.687 120.763 119.070 0.010 0.000 2.651 194 H HA 0.707 5.262 4.556 -0.000 0.000 0.353 194 H C 0.096 175.424 175.328 -0.002 0.000 1.178 194 H CA -1.038 55.020 56.048 0.017 0.000 1.224 194 H CB 0.678 30.463 29.762 0.038 0.000 1.702 194 H HN 0.478 nan 8.280 nan 0.000 0.550 195 S N 0.566 116.386 115.700 0.199 0.000 2.560 195 S HA 0.057 4.527 4.470 -0.000 0.000 0.284 195 S C 0.227 175.002 174.600 0.293 0.000 1.327 195 S CA -0.508 57.773 58.200 0.135 0.000 1.055 195 S CB 0.449 63.758 63.200 0.183 0.000 0.868 195 S HN 0.739 nan 8.310 nan 0.000 0.506 196 E N 1.903 122.227 120.200 0.206 0.000 2.250 196 E HA 0.338 4.688 4.350 -0.000 0.000 0.269 196 E C -1.843 174.902 176.600 0.242 0.000 1.018 196 E CA -2.217 54.315 56.400 0.221 0.000 0.873 196 E CB 0.613 30.397 29.700 0.139 0.000 1.134 196 E HN 0.184 nan 8.360 nan 0.000 0.403 197 P HA -0.210 nan 4.420 nan 0.000 0.215 197 P C 0.694 178.104 177.300 0.183 0.000 1.163 197 P CA 1.319 64.503 63.100 0.140 0.000 0.894 197 P CB -0.135 31.612 31.700 0.079 0.000 0.791 198 Y N -1.140 119.223 120.300 0.104 0.000 2.062 198 Y HA -0.344 4.205 4.550 -0.000 0.000 0.273 198 Y C 2.289 178.282 175.900 0.154 0.000 1.206 198 Y CA 1.895 60.060 58.100 0.109 0.000 1.125 198 Y CB -1.010 37.514 38.460 0.108 0.000 0.951 198 Y HN -0.126 nan 8.280 nan 0.000 0.501 199 F N -0.036 120.108 119.950 0.324 0.000 2.051 199 F HA -0.243 4.284 4.527 0.000 0.000 0.296 199 F C 2.101 177.985 175.800 0.140 0.000 1.122 199 F CA 1.963 60.105 58.000 0.237 0.000 1.201 199 F CB -0.867 38.235 39.000 0.171 0.000 0.978 199 F HN 0.047 nan 8.300 nan 0.000 0.472 200 I N 0.748 121.444 120.570 0.210 0.000 2.068 200 I HA -0.386 3.784 4.170 -0.000 0.000 0.238 200 I C 2.472 178.577 176.117 -0.020 0.000 1.046 200 I CA 2.151 63.483 61.300 0.053 0.000 1.306 200 I CB -0.796 37.279 38.000 0.125 0.000 1.023 200 I HN 0.233 nan 8.210 nan 0.000 0.399 201 E N 0.226 120.423 120.200 -0.006 0.000 2.114 201 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 201 E C 2.141 178.685 176.600 -0.094 0.000 1.008 201 E CA 1.303 57.669 56.400 -0.056 0.000 0.810 201 E CB -0.179 29.453 29.700 -0.114 0.000 0.739 201 E HN 0.438 nan 8.360 nan 0.000 0.456 202 E N 0.373 120.485 120.200 -0.147 0.000 2.153 202 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 202 E C 2.038 178.587 176.600 -0.086 0.000 0.988 202 E CA 0.805 57.128 56.400 -0.128 0.000 0.811 202 E CB -0.015 29.642 29.700 -0.072 0.000 0.746 202 E HN 0.307 nan 8.360 nan 0.000 0.466 203 R N 0.095 120.509 120.500 -0.143 0.000 2.093 203 R HA 0.053 4.393 4.340 -0.000 0.000 0.224 203 R C 2.593 178.897 176.300 0.006 0.000 1.101 203 R CA 0.588 56.617 56.100 -0.119 0.000 0.979 203 R CB -0.458 29.694 30.300 -0.245 0.000 0.877 203 R HN 0.190 nan 8.270 nan 0.000 0.441 204 I N 1.873 122.475 120.570 0.053 0.000 2.118 204 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 204 I C 2.243 178.503 176.117 0.239 0.000 1.070 204 I CA 1.703 63.105 61.300 0.170 0.000 1.327 204 I CB -0.351 37.817 38.000 0.280 0.000 1.034 204 I HN 0.151 nan 8.210 nan 0.000 0.405 205 K N 0.224 120.724 120.400 0.167 0.000 2.103 205 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 205 K C 2.192 178.880 176.600 0.148 0.000 1.048 205 K CA 1.370 57.763 56.287 0.177 0.000 0.930 205 K CB -0.225 32.314 32.500 0.066 0.000 0.716 205 K HN 0.378 nan 8.250 nan 0.000 0.444 206 Q N -0.354 119.497 119.800 0.084 0.000 2.167 206 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 206 Q C 1.841 177.865 176.000 0.039 0.000 0.970 206 Q CA 1.252 57.083 55.803 0.047 0.000 0.855 206 Q CB -0.042 28.708 28.738 0.020 0.000 0.911 206 Q HN 0.351 nan 8.270 nan 0.000 0.438 207 Y N -0.535 119.694 120.300 -0.118 0.000 2.145 207 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 207 Y C 0.973 176.674 175.900 -0.332 0.000 1.145 207 Y CA 1.510 59.444 58.100 -0.278 0.000 1.148 207 Y CB -0.027 38.164 38.460 -0.448 0.000 0.981 207 Y HN 0.071 nan 8.280 nan 0.000 0.507 208 F N 0.270 120.255 119.950 0.058 0.000 2.731 208 F HA 0.155 4.682 4.527 -0.001 0.000 0.304 208 F C 1.380 177.144 175.800 -0.061 0.000 1.133 208 F CA 0.631 58.601 58.000 -0.050 0.000 1.380 208 F CB -0.467 38.533 39.000 -0.000 0.000 1.079 208 F HN -0.070 nan 8.300 nan 0.000 0.550 209 S N -1.611 114.125 115.700 0.060 0.000 3.127 209 S HA -0.219 4.251 4.470 -0.000 0.000 0.281 209 S C 0.465 175.092 174.600 0.045 0.000 1.293 209 S CA 1.298 59.513 58.200 0.024 0.000 1.156 209 S CB -2.152 61.043 63.200 -0.008 0.000 1.389 209 S HN 0.712 nan 8.310 nan 0.000 0.672 210 K N 0.000 120.446 120.400 0.077 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.318 56.287 0.051 0.000 0.838 210 K CB 0.000 32.526 32.500 0.043 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543