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 1g62_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATRTQFENS NEIGVFSKLT NTYCLVAVGG SENFYSAFEA ELGDAIPIVH DATA SEQUENCE TTIAGTRIIG RMTAGNRRGL LVPTQTTDQE LQHLRNSLPD SVKIQRVEER DATA SEQUENCE LSALGNVICC NDYVALVHPD IDRETEELIS DVLGVEVFRQ TISGNILVGS DATA SEQUENCE YCSLSNQGGL VHPQTSVQDQ EELSSLLQVP LVAGTVNRGS SVVGAGMVVN DATA SEQUENCE DYLAVTGLDT TAPELSVIES IFRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 A N 1.221 124.021 122.820 -0.033 0.000 2.318 2 A HA 0.839 5.159 4.320 0.001 0.000 0.317 2 A C -0.436 177.111 177.584 -0.061 0.000 1.159 2 A CA -0.249 51.760 52.037 -0.047 0.000 0.799 2 A CB 0.684 19.679 19.000 -0.009 0.000 1.194 2 A HN 0.662 nan 8.150 nan 0.000 0.479 3 T N 0.895 115.388 114.554 -0.101 0.000 2.926 3 T HA 0.731 5.081 4.350 0.001 0.000 0.289 3 T C -0.223 174.420 174.700 -0.094 0.000 1.054 3 T CA -0.922 61.117 62.100 -0.102 0.000 1.015 3 T CB 1.368 70.147 68.868 -0.148 0.000 1.167 3 T HN 0.669 nan 8.240 nan 0.000 0.526 4 R N 0.048 120.507 120.500 -0.067 0.000 2.740 4 R HA 0.852 5.192 4.340 0.001 0.000 0.282 4 R C -0.779 175.505 176.300 -0.027 0.000 0.969 4 R CA -0.807 55.272 56.100 -0.035 0.000 0.918 4 R CB 2.194 32.488 30.300 -0.009 0.000 1.175 4 R HN 0.807 nan 8.270 nan 0.000 0.464 5 T N 0.307 114.874 114.554 0.021 0.000 2.661 5 T HA 0.304 4.654 4.350 0.001 0.000 0.305 5 T C -1.414 173.376 174.700 0.150 0.000 1.441 5 T CA -0.943 61.202 62.100 0.075 0.000 0.999 5 T CB 2.052 70.968 68.868 0.079 0.000 1.650 5 T HN 0.456 nan 8.240 nan 0.000 0.489 6 Q N -0.282 119.644 119.800 0.210 0.000 2.435 6 Q HA 0.556 4.896 4.340 0.001 0.000 0.282 6 Q C -1.972 174.127 176.000 0.164 0.000 1.020 6 Q CA -0.725 55.186 55.803 0.180 0.000 0.820 6 Q CB 2.937 31.712 28.738 0.063 0.000 1.436 6 Q HN 0.596 nan 8.270 nan 0.000 0.395 7 F N 2.983 122.810 119.950 -0.205 0.000 2.334 7 F HA 0.267 4.795 4.527 0.001 0.000 0.367 7 F C 0.526 176.017 175.800 -0.514 0.000 1.115 7 F CA 0.408 57.979 58.000 -0.715 0.000 1.116 7 F CB 0.089 38.256 39.000 -1.388 0.000 1.230 7 F HN 0.756 nan 8.300 nan 0.000 0.484 8 E N 2.182 122.006 120.200 -0.627 0.000 3.045 8 E HA -0.392 3.959 4.350 0.001 0.000 0.350 8 E C 0.019 176.506 176.600 -0.189 0.000 1.445 8 E CA 1.690 57.853 56.400 -0.393 0.000 1.442 8 E CB -0.772 28.720 29.700 -0.346 0.000 1.762 8 E HN 0.733 nan 8.360 nan 0.000 0.524 9 N N 0.685 119.319 118.700 -0.110 0.000 2.234 9 N HA 0.204 4.944 4.740 0.001 0.000 0.227 9 N C -0.654 174.859 175.510 0.005 0.000 1.151 9 N CA 0.233 53.258 53.050 -0.043 0.000 0.865 9 N CB 1.376 39.844 38.487 -0.031 0.000 1.066 9 N HN 0.184 nan 8.380 nan 0.000 0.515 10 S N -0.099 115.613 115.700 0.020 0.000 2.525 10 S HA 0.303 4.774 4.470 0.001 0.000 0.278 10 S C 0.410 175.091 174.600 0.134 0.000 1.234 10 S CA -0.652 57.609 58.200 0.102 0.000 1.058 10 S CB 0.470 63.785 63.200 0.192 0.000 0.983 10 S HN 0.350 nan 8.310 nan 0.000 0.495 11 N N 2.447 121.227 118.700 0.132 0.000 2.373 11 N HA 0.058 4.799 4.740 0.001 0.000 0.181 11 N C -0.317 175.292 175.510 0.166 0.000 1.082 11 N CA 0.114 53.243 53.050 0.132 0.000 0.885 11 N CB 0.256 38.796 38.487 0.087 0.000 0.977 11 N HN 0.668 nan 8.380 nan 0.000 0.462 12 E N 1.585 121.902 120.200 0.196 0.000 1.842 12 E HA 0.014 4.364 4.350 0.001 0.000 0.278 12 E C 0.616 177.377 176.600 0.268 0.000 1.171 12 E CA -0.130 56.375 56.400 0.176 0.000 1.127 12 E CB 0.227 29.994 29.700 0.112 0.000 1.100 12 E HN 0.332 nan 8.360 nan 0.000 0.456 13 I N 1.023 121.759 120.570 0.276 0.000 2.264 13 I HA -0.170 4.001 4.170 0.001 0.000 0.248 13 I C 2.316 178.602 176.117 0.281 0.000 1.111 13 I CA 1.203 62.737 61.300 0.390 0.000 1.382 13 I CB -1.503 36.700 38.000 0.338 0.000 1.060 13 I HN 0.437 nan 8.210 nan 0.000 0.418 14 G N 0.522 109.404 108.800 0.136 0.000 2.501 14 G HA2 -0.112 3.849 3.960 0.001 0.000 0.220 14 G HA3 -0.112 3.849 3.960 0.001 0.000 0.220 14 G C 1.804 176.675 174.900 -0.049 0.000 1.114 14 G CA 0.713 45.841 45.100 0.047 0.000 0.757 14 G HN 0.321 nan 8.290 nan 0.000 0.559 15 V N -0.370 119.463 119.914 -0.134 0.000 2.591 15 V HA 0.081 4.201 4.120 0.001 0.000 0.249 15 V C 1.804 177.494 176.094 -0.673 0.000 1.053 15 V CA 1.047 63.074 62.300 -0.455 0.000 1.068 15 V CB -0.386 31.017 31.823 -0.700 0.000 0.689 15 V HN 0.371 nan 8.190 nan 0.000 0.462 16 F N 0.353 120.194 119.950 -0.182 0.000 2.653 16 F HA 0.337 4.865 4.527 0.001 0.000 0.304 16 F C 0.882 176.642 175.800 -0.066 0.000 1.092 16 F CA 0.093 57.894 58.000 -0.332 0.000 1.279 16 F CB 0.143 38.570 39.000 -0.954 0.000 1.044 16 F HN 0.169 nan 8.300 nan 0.000 0.564 17 S N -0.455 115.336 115.700 0.151 0.000 2.570 17 S HA 0.723 5.194 4.470 0.001 0.000 0.270 17 S C -1.328 173.311 174.600 0.064 0.000 1.149 17 S CA -0.960 57.310 58.200 0.117 0.000 0.837 17 S CB 2.810 66.103 63.200 0.156 0.000 1.124 17 S HN -0.001 nan 8.310 nan 0.000 0.465 18 K N 0.937 121.360 120.400 0.038 0.000 2.507 18 K HA 0.731 5.051 4.320 0.001 0.000 0.252 18 K C -2.080 174.546 176.600 0.044 0.000 0.943 18 K CA -0.690 55.627 56.287 0.049 0.000 0.808 18 K CB 1.399 33.944 32.500 0.075 0.000 1.142 18 K HN 0.710 nan 8.250 nan 0.000 0.426 19 L N 3.790 125.019 121.223 0.011 0.000 2.362 19 L HA 0.711 5.051 4.340 0.001 0.000 0.275 19 L C -0.601 176.168 176.870 -0.168 0.000 0.998 19 L CA 0.184 55.001 54.840 -0.039 0.000 0.820 19 L CB 1.905 43.991 42.059 0.045 0.000 1.270 19 L HN 0.933 nan 8.230 nan 0.000 0.415 20 T N -0.155 114.194 114.554 -0.342 0.000 2.693 20 T HA 0.413 4.763 4.350 0.001 0.000 0.278 20 T C 0.584 175.101 174.700 -0.305 0.000 0.994 20 T CA -0.424 61.424 62.100 -0.421 0.000 1.033 20 T CB 0.896 69.264 68.868 -0.834 0.000 1.342 20 T HN 0.556 nan 8.240 nan 0.000 0.538 21 N N -0.097 118.454 118.700 -0.249 0.000 2.446 21 N HA 0.049 4.789 4.740 0.001 0.000 0.179 21 N C 1.285 176.721 175.510 -0.122 0.000 1.054 21 N CA 1.006 53.971 53.050 -0.142 0.000 0.905 21 N CB 0.134 38.565 38.487 -0.094 0.000 0.973 21 N HN 0.827 nan 8.380 nan 0.000 0.448 22 T N -2.744 111.700 114.554 -0.184 0.000 3.040 22 T HA 0.143 4.493 4.350 0.001 0.000 0.266 22 T C -0.279 174.457 174.700 0.061 0.000 1.005 22 T CA -0.363 61.712 62.100 -0.042 0.000 0.906 22 T CB -0.060 68.835 68.868 0.045 0.000 1.082 22 T HN 0.233 nan 8.240 nan 0.000 0.531 23 Y N -1.449 118.843 120.300 -0.014 0.000 2.702 23 Y HA 0.705 5.256 4.550 0.001 0.000 0.336 23 Y C -1.545 174.345 175.900 -0.017 0.000 1.203 23 Y CA -2.517 55.572 58.100 -0.020 0.000 1.072 23 Y CB 0.723 39.163 38.460 -0.033 0.000 1.327 23 Y HN 0.129 nan 8.280 nan 0.000 0.456 24 C N 3.688 123.123 119.300 0.224 0.000 2.481 24 C HA 0.831 5.292 4.460 0.001 0.000 0.324 24 C C -1.282 173.757 174.990 0.082 0.000 1.170 24 C CA -0.649 58.433 59.018 0.108 0.000 1.361 24 C CB 0.035 27.791 27.740 0.027 0.000 1.977 24 C HN 0.864 nan 8.230 nan 0.000 0.459 25 L N 6.867 128.127 121.223 0.062 0.000 2.307 25 L HA 0.819 5.159 4.340 0.001 0.000 0.284 25 L C -0.062 176.772 176.870 -0.060 0.000 1.023 25 L CA -0.499 54.349 54.840 0.012 0.000 0.810 25 L CB 1.570 43.654 42.059 0.041 0.000 1.231 25 L HN 0.649 nan 8.230 nan 0.000 0.423 26 V N -0.116 119.765 119.914 -0.056 0.000 2.962 26 V HA 0.836 4.957 4.120 0.001 0.000 0.313 26 V C 0.192 176.348 176.094 0.102 0.000 1.099 26 V CA -0.998 61.307 62.300 0.007 0.000 0.971 26 V CB 1.614 33.393 31.823 -0.075 0.000 1.028 26 V HN 0.824 nan 8.190 nan 0.000 0.430 27 A N 2.380 125.316 122.820 0.193 0.000 2.498 27 A HA 0.456 4.776 4.320 0.001 0.000 0.239 27 A C 1.400 179.143 177.584 0.266 0.000 1.068 27 A CA 0.320 52.453 52.037 0.161 0.000 0.766 27 A CB 0.564 19.573 19.000 0.016 0.000 1.003 27 A HN 2.198 nan 8.150 nan 0.000 0.497 28 V N 1.228 121.280 119.914 0.230 0.000 2.392 28 V HA -0.029 4.092 4.120 0.001 0.000 0.249 28 V C 1.404 177.691 176.094 0.321 0.000 1.059 28 V CA 1.922 64.388 62.300 0.276 0.000 1.051 28 V CB -1.235 30.714 31.823 0.210 0.000 0.658 28 V HN 1.117 nan 8.190 nan 0.000 0.455 29 G N 0.501 109.460 108.800 0.265 0.000 4.084 29 G HA2 0.565 4.526 3.960 0.001 0.000 0.293 29 G HA3 0.565 4.526 3.960 0.001 0.000 0.293 29 G C 0.332 175.213 174.900 -0.032 0.000 1.303 29 G CA 0.272 45.466 45.100 0.156 0.000 1.289 29 G HN 0.842 nan 8.290 nan 0.000 0.609 30 G N 0.339 109.074 108.800 -0.108 0.000 2.522 30 G HA2 0.513 4.474 3.960 0.001 0.000 0.304 30 G HA3 0.513 4.474 3.960 0.001 0.000 0.304 30 G C 0.413 174.871 174.900 -0.737 0.000 1.210 30 G CA 0.085 44.763 45.100 -0.704 0.000 0.960 30 G HN 0.619 nan 8.290 nan 0.000 0.497 31 S N -1.834 113.461 115.700 -0.676 0.000 2.713 31 S HA 0.583 5.053 4.470 0.001 0.000 0.283 31 S C 1.447 175.884 174.600 -0.273 0.000 1.161 31 S CA 0.554 58.529 58.200 -0.375 0.000 0.999 31 S CB 1.264 64.291 63.200 -0.288 0.000 1.039 31 S HN 0.995 nan 8.310 nan 0.000 0.548 32 E N 0.630 120.789 120.200 -0.069 0.000 2.077 32 E HA -0.138 4.212 4.350 0.001 0.000 0.193 32 E C 2.252 178.894 176.600 0.070 0.000 0.989 32 E CA 2.018 58.457 56.400 0.066 0.000 0.800 32 E CB -2.200 27.544 29.700 0.072 0.000 0.746 32 E HN 0.934 nan 8.360 nan 0.000 0.452 33 N N -0.493 118.221 118.700 0.024 0.000 2.149 33 N HA -0.062 4.678 4.740 0.001 0.000 0.188 33 N C 1.870 177.436 175.510 0.094 0.000 1.019 33 N CA 1.562 54.638 53.050 0.042 0.000 0.857 33 N CB -0.606 37.888 38.487 0.012 0.000 0.997 33 N HN 0.528 nan 8.380 nan 0.000 0.426 34 F N -0.109 119.800 119.950 -0.068 0.000 2.098 34 F HA 0.054 4.582 4.527 0.001 0.000 0.294 34 F C 2.192 178.149 175.800 0.262 0.000 1.107 34 F CA 1.171 59.187 58.000 0.026 0.000 1.234 34 F CB -0.416 38.497 39.000 -0.144 0.000 1.002 34 F HN 0.389 nan 8.300 nan 0.000 0.472 35 Y N -0.045 120.347 120.300 0.153 0.000 2.165 35 Y HA -0.275 4.275 4.550 0.001 0.000 0.286 35 Y C 2.787 178.758 175.900 0.119 0.000 1.155 35 Y CA 0.832 58.977 58.100 0.076 0.000 1.164 35 Y CB -0.689 37.853 38.460 0.136 0.000 0.978 35 Y HN 0.035 nan 8.280 nan 0.000 0.513 36 S N 0.242 116.092 115.700 0.250 0.000 2.374 36 S HA -0.302 4.169 4.470 0.001 0.000 0.227 36 S C 2.277 176.920 174.600 0.073 0.000 1.037 36 S CA 0.994 59.280 58.200 0.143 0.000 1.024 36 S CB -0.648 62.606 63.200 0.091 0.000 0.861 36 S HN 0.553 nan 8.310 nan 0.000 0.456 37 A N 0.475 123.297 122.820 0.003 0.000 1.997 37 A HA -0.153 4.167 4.320 0.001 0.000 0.221 37 A C 1.734 179.107 177.584 -0.352 0.000 1.172 37 A CA 1.776 53.684 52.037 -0.215 0.000 0.645 37 A CB -0.701 18.072 19.000 -0.378 0.000 0.813 37 A HN 0.524 nan 8.150 nan 0.000 0.454 38 F N -1.547 118.340 119.950 -0.104 0.000 2.315 38 F HA 0.169 4.696 4.527 0.001 0.000 0.284 38 F C 2.231 178.011 175.800 -0.033 0.000 1.049 38 F CA 0.749 58.703 58.000 -0.077 0.000 1.323 38 F CB -0.796 38.147 39.000 -0.094 0.000 1.113 38 F HN 0.113 nan 8.300 nan 0.000 0.544 39 E N 0.735 121.060 120.200 0.209 0.000 2.114 39 E HA -0.255 4.095 4.350 0.001 0.000 0.199 39 E C 2.276 178.917 176.600 0.069 0.000 1.008 39 E CA 1.424 57.896 56.400 0.120 0.000 0.810 39 E CB -0.319 29.452 29.700 0.119 0.000 0.739 39 E HN 0.350 nan 8.360 nan 0.000 0.456 40 A N 0.475 123.324 122.820 0.049 0.000 2.019 40 A HA -0.207 4.114 4.320 0.001 0.000 0.219 40 A C 1.633 179.218 177.584 0.002 0.000 1.164 40 A CA 1.524 53.572 52.037 0.018 0.000 0.644 40 A CB -0.111 18.890 19.000 0.001 0.000 0.805 40 A HN 0.198 nan 8.150 nan 0.000 0.449 41 E N -1.519 118.677 120.200 -0.007 0.000 2.562 41 E HA 0.291 4.642 4.350 0.001 0.000 0.214 41 E C 1.037 177.639 176.600 0.002 0.000 0.979 41 E CA -0.150 56.241 56.400 -0.015 0.000 1.002 41 E CB 0.429 30.100 29.700 -0.048 0.000 1.048 41 E HN 0.526 nan 8.360 nan 0.000 0.488 42 L N -0.339 120.901 121.223 0.028 0.000 2.575 42 L HA 0.245 4.585 4.340 0.001 0.000 0.228 42 L C 1.475 178.366 176.870 0.035 0.000 1.075 42 L CA 0.317 55.181 54.840 0.040 0.000 0.867 42 L CB -0.169 41.936 42.059 0.078 0.000 1.097 42 L HN 0.189 nan 8.230 nan 0.000 0.485 43 G N 1.363 110.185 108.800 0.036 0.000 2.632 43 G HA2 -0.521 3.439 3.960 0.001 0.000 0.322 43 G HA3 -0.521 3.439 3.960 0.001 0.000 0.322 43 G C 0.559 175.475 174.900 0.028 0.000 1.326 43 G CA 0.692 45.810 45.100 0.029 0.000 0.986 43 G HN 0.398 nan 8.290 nan 0.000 0.541 44 D N 0.541 120.953 120.400 0.020 0.000 2.319 44 D HA 0.636 5.276 4.640 0.001 0.000 0.230 44 D C 2.293 178.603 176.300 0.017 0.000 1.094 44 D CA 1.760 55.770 54.000 0.017 0.000 0.856 44 D CB -0.240 40.567 40.800 0.012 0.000 0.915 44 D HN 1.201 nan 8.370 nan 0.000 0.517 45 A N 0.621 123.453 122.820 0.020 0.000 1.835 45 A HA 0.335 4.656 4.320 0.001 0.000 0.215 45 A C 1.344 178.942 177.584 0.022 0.000 1.199 45 A CA 1.515 53.563 52.037 0.018 0.000 0.615 45 A CB -0.284 18.727 19.000 0.017 0.000 0.838 45 A HN 1.007 nan 8.150 nan 0.000 0.444 46 I N -4.079 116.509 120.570 0.029 0.000 2.785 46 I HA 0.606 4.776 4.170 0.001 0.000 0.302 46 I C -3.120 173.025 176.117 0.046 0.000 1.069 46 I CA -2.961 58.362 61.300 0.039 0.000 1.045 46 I CB 1.977 40.000 38.000 0.038 0.000 1.236 46 I HN -0.140 nan 8.210 nan 0.000 0.429 47 P HA 0.254 nan 4.420 nan 0.000 0.264 47 P C -0.826 176.503 177.300 0.050 0.000 1.193 47 P CA 0.330 63.454 63.100 0.040 0.000 0.763 47 P CB 0.370 32.090 31.700 0.033 0.000 0.810 48 I N 3.471 124.057 120.570 0.027 0.000 2.412 48 I HA 0.148 4.318 4.170 0.001 0.000 0.279 48 I C -0.375 175.771 176.117 0.048 0.000 1.063 48 I CA -0.848 60.467 61.300 0.026 0.000 1.193 48 I CB 1.044 39.056 38.000 0.020 0.000 1.370 48 I HN -0.018 nan 8.210 nan 0.000 0.479 49 V N 5.453 125.386 119.914 0.032 0.000 2.408 49 V HA 0.186 4.306 4.120 0.001 0.000 0.267 49 V C 0.486 176.655 176.094 0.126 0.000 1.047 49 V CA -0.468 61.842 62.300 0.017 0.000 0.937 49 V CB 0.025 31.774 31.823 -0.123 0.000 0.999 49 V HN 0.572 nan 8.190 nan 0.000 0.472 50 H N 2.937 121.991 119.070 -0.027 0.000 2.652 50 H HA 0.546 5.103 4.556 0.001 0.000 0.349 50 H C 0.306 175.710 175.328 0.126 0.000 1.099 50 H CA 0.026 56.095 56.048 0.036 0.000 1.417 50 H CB 1.643 31.421 29.762 0.026 0.000 1.457 50 H HN 0.694 nan 8.280 nan 0.000 0.568 51 T N 1.097 115.779 114.554 0.214 0.000 2.700 51 T HA 0.244 4.594 4.350 0.001 0.000 0.307 51 T C -1.193 173.579 174.700 0.121 0.000 1.580 51 T CA -0.747 61.459 62.100 0.177 0.000 0.992 51 T CB 1.419 70.332 68.868 0.076 0.000 1.577 51 T HN 0.762 nan 8.240 nan 0.000 0.496 52 T N 0.811 115.425 114.554 0.101 0.000 2.916 52 T HA 0.812 5.163 4.350 0.001 0.000 0.292 52 T C -1.143 173.580 174.700 0.038 0.000 1.055 52 T CA -0.872 61.266 62.100 0.064 0.000 1.009 52 T CB 1.390 70.297 68.868 0.065 0.000 1.118 52 T HN 0.479 nan 8.240 nan 0.000 0.497 53 I N 1.519 122.098 120.570 0.014 0.000 2.468 53 I HA 0.547 4.717 4.170 0.001 0.000 0.285 53 I C 0.912 177.027 176.117 -0.004 0.000 1.039 53 I CA -0.548 60.752 61.300 -0.001 0.000 1.074 53 I CB 0.597 38.586 38.000 -0.018 0.000 1.228 53 I HN 1.229 nan 8.210 nan 0.000 0.436 54 A N 4.875 127.695 122.820 -0.000 0.000 2.860 54 A HA -0.110 4.211 4.320 0.001 0.000 0.267 54 A C 1.491 179.077 177.584 0.003 0.000 1.421 54 A CA 1.663 53.699 52.037 -0.002 0.000 0.831 54 A CB -1.836 17.158 19.000 -0.010 0.000 1.041 54 A HN 2.081 nan 8.150 nan 0.000 0.623 55 G N -2.875 105.932 108.800 0.011 0.000 2.199 55 G HA2 -0.014 3.946 3.960 0.001 0.000 0.254 55 G HA3 -0.014 3.946 3.960 0.001 0.000 0.254 55 G C 1.208 176.120 174.900 0.020 0.000 0.982 55 G CA 1.598 46.708 45.100 0.018 0.000 0.632 55 G HN 2.778 nan 8.290 nan 0.000 0.529 56 T N -2.630 111.930 114.554 0.010 0.000 2.881 56 T HA 0.705 5.055 4.350 0.001 0.000 0.278 56 T C 0.962 175.670 174.700 0.013 0.000 0.982 56 T CA -0.181 61.923 62.100 0.008 0.000 0.989 56 T CB 1.735 70.593 68.868 -0.018 0.000 1.058 56 T HN 0.187 nan 8.240 nan 0.000 0.529 57 R N 0.274 120.786 120.500 0.020 0.000 2.397 57 R HA 0.291 4.631 4.340 0.001 0.000 0.241 57 R C 0.946 177.208 176.300 -0.064 0.000 0.914 57 R CA -0.009 56.109 56.100 0.031 0.000 1.071 57 R CB -0.139 30.231 30.300 0.116 0.000 1.116 57 R HN 0.778 nan 8.270 nan 0.000 0.524 58 I N -0.229 120.245 120.570 -0.160 0.000 3.525 58 I HA 0.105 4.275 4.170 0.001 0.000 0.311 58 I C 1.395 177.364 176.117 -0.247 0.000 1.329 58 I CA -0.112 60.963 61.300 -0.374 0.000 1.382 58 I CB -0.345 37.437 38.000 -0.364 0.000 1.328 58 I HN 0.033 nan 8.210 nan 0.000 0.493 59 I N -0.381 120.095 120.570 -0.155 0.000 2.399 59 I HA -0.076 4.095 4.170 0.001 0.000 0.254 59 I C 2.138 178.202 176.117 -0.088 0.000 1.146 59 I CA 1.740 62.988 61.300 -0.087 0.000 1.412 59 I CB -0.650 37.330 38.000 -0.034 0.000 1.076 59 I HN 0.329 nan 8.210 nan 0.000 0.432 60 G N 0.933 109.654 108.800 -0.131 0.000 2.408 60 G HA2 -0.123 3.837 3.960 0.001 0.000 0.217 60 G HA3 -0.123 3.837 3.960 0.001 0.000 0.217 60 G C 1.737 176.576 174.900 -0.101 0.000 1.150 60 G CA 0.250 45.293 45.100 -0.095 0.000 0.776 60 G HN 0.276 nan 8.290 nan 0.000 0.542 61 R N -0.364 120.046 120.500 -0.150 0.000 2.173 61 R HA 0.246 4.587 4.340 0.001 0.000 0.208 61 R C 2.198 178.448 176.300 -0.084 0.000 1.035 61 R CA 0.190 56.217 56.100 -0.121 0.000 1.004 61 R CB -0.333 29.873 30.300 -0.157 0.000 0.917 61 R HN 0.315 nan 8.270 nan 0.000 0.462 62 M N 0.651 120.200 119.600 -0.085 0.000 2.558 62 M HA 0.026 4.506 4.480 0.001 0.000 0.255 62 M C 0.712 176.989 176.300 -0.037 0.000 1.113 62 M CA 0.606 55.871 55.300 -0.058 0.000 1.097 62 M CB -0.422 32.142 32.600 -0.059 0.000 1.426 62 M HN 0.029 nan 8.290 nan 0.000 0.488 63 T N -1.928 112.607 114.554 -0.031 0.000 2.887 63 T HA 0.850 5.200 4.350 0.001 0.000 0.292 63 T C -0.976 173.726 174.700 0.004 0.000 1.087 63 T CA -0.799 61.295 62.100 -0.011 0.000 1.009 63 T CB 2.825 71.691 68.868 -0.004 0.000 1.203 63 T HN 0.148 nan 8.240 nan 0.000 0.518 64 A N -0.359 122.473 122.820 0.019 0.000 2.549 64 A HA 1.034 5.355 4.320 0.001 0.000 0.297 64 A C -0.042 177.574 177.584 0.052 0.000 1.061 64 A CA -0.287 51.768 52.037 0.030 0.000 0.690 64 A CB 1.377 20.391 19.000 0.023 0.000 1.287 64 A HN 2.119 nan 8.150 nan 0.000 0.402 65 G N 0.496 109.335 108.800 0.064 0.000 2.313 65 G HA2 0.572 4.532 3.960 0.001 0.000 0.296 65 G HA3 0.572 4.532 3.960 0.001 0.000 0.296 65 G C -1.401 173.537 174.900 0.063 0.000 1.356 65 G CA 0.065 45.223 45.100 0.095 0.000 0.833 65 G HN 1.740 nan 8.290 nan 0.000 0.552 66 N N -2.060 116.678 118.700 0.064 0.000 3.479 66 N HA 0.360 5.100 4.740 0.001 0.000 0.336 66 N C 1.425 176.911 175.510 -0.041 0.000 1.623 66 N CA -0.203 52.820 53.050 -0.046 0.000 0.759 66 N CB 0.216 38.671 38.487 -0.054 0.000 2.016 66 N HN 0.731 nan 8.380 nan 0.000 0.637 67 R N -0.355 120.084 120.500 -0.101 0.000 2.105 67 R HA 0.074 4.414 4.340 0.001 0.000 0.239 67 R C 1.472 177.818 176.300 0.076 0.000 1.135 67 R CA 1.130 57.201 56.100 -0.050 0.000 0.967 67 R CB -0.289 29.960 30.300 -0.084 0.000 0.861 67 R HN 0.431 nan 8.270 nan 0.000 0.442 68 R N 0.542 121.064 120.500 0.037 0.000 2.127 68 R HA 0.149 4.489 4.340 0.001 0.000 0.217 68 R C 0.552 176.887 176.300 0.059 0.000 1.074 68 R CA 0.910 57.032 56.100 0.037 0.000 0.991 68 R CB 0.607 30.904 30.300 -0.005 0.000 0.895 68 R HN 0.399 nan 8.270 nan 0.000 0.450 69 G N -0.197 108.654 108.800 0.085 0.000 2.660 69 G HA2 0.488 4.448 3.960 0.001 0.000 0.290 69 G HA3 0.488 4.448 3.960 0.001 0.000 0.290 69 G C -2.278 172.678 174.900 0.094 0.000 1.432 69 G CA -0.602 44.534 45.100 0.061 0.000 0.807 69 G HN -0.015 nan 8.290 nan 0.000 0.485 70 L N -0.043 121.196 121.223 0.026 0.000 2.410 70 L HA 0.771 5.112 4.340 0.001 0.000 0.270 70 L C -1.172 175.695 176.870 -0.007 0.000 0.983 70 L CA -0.697 54.156 54.840 0.021 0.000 0.822 70 L CB 1.850 43.861 42.059 -0.079 0.000 1.285 70 L HN 0.462 nan 8.230 nan 0.000 0.409 71 L N 5.791 127.017 121.223 0.006 0.000 2.307 71 L HA 0.802 5.142 4.340 0.001 0.000 0.284 71 L C -0.573 176.290 176.870 -0.011 0.000 1.023 71 L CA -0.974 53.863 54.840 -0.005 0.000 0.810 71 L CB 1.799 43.859 42.059 0.003 0.000 1.231 71 L HN 0.533 nan 8.230 nan 0.000 0.423 72 V N 1.195 121.097 119.914 -0.019 0.000 2.823 72 V HA 0.700 4.820 4.120 0.001 0.000 0.312 72 V C -2.580 173.503 176.094 -0.020 0.000 1.072 72 V CA -2.346 59.941 62.300 -0.022 0.000 0.937 72 V CB 1.759 33.565 31.823 -0.029 0.000 1.013 72 V HN 0.498 nan 8.190 nan 0.000 0.430 73 P HA 0.134 nan 4.420 nan 0.000 0.270 73 P C 0.757 178.046 177.300 -0.017 0.000 1.223 73 P CA 0.272 63.361 63.100 -0.019 0.000 0.785 73 P CB 0.641 32.328 31.700 -0.021 0.000 0.923 74 T N 1.111 115.655 114.554 -0.016 0.000 2.720 74 T HA -0.197 4.153 4.350 0.001 0.000 0.268 74 T C 1.560 176.253 174.700 -0.012 0.000 1.037 74 T CA 1.796 63.888 62.100 -0.014 0.000 1.144 74 T CB -0.680 68.180 68.868 -0.014 0.000 0.864 74 T HN 0.515 nan 8.240 nan 0.000 0.444 75 Q N 1.383 121.176 119.800 -0.012 0.000 2.561 75 Q HA 0.061 4.401 4.340 0.001 0.000 0.217 75 Q C 0.581 176.576 176.000 -0.008 0.000 0.980 75 Q CA 0.447 56.244 55.803 -0.010 0.000 0.927 75 Q CB -0.667 28.064 28.738 -0.011 0.000 0.980 75 Q HN 0.345 nan 8.270 nan 0.000 0.525 76 T N 1.650 116.198 114.554 -0.010 0.000 2.853 76 T HA 0.127 4.477 4.350 0.001 0.000 0.298 76 T C 0.483 175.181 174.700 -0.003 0.000 0.978 76 T CA -0.021 62.075 62.100 -0.007 0.000 1.152 76 T CB 0.548 69.408 68.868 -0.012 0.000 0.914 76 T HN 0.400 nan 8.240 nan 0.000 0.539 77 T N 0.899 115.455 114.554 0.003 0.000 2.860 77 T HA 0.116 4.466 4.350 0.001 0.000 0.299 77 T C 1.014 175.718 174.700 0.006 0.000 1.045 77 T CA -0.840 61.263 62.100 0.004 0.000 1.071 77 T CB 0.737 69.611 68.868 0.008 0.000 0.985 77 T HN 0.452 nan 8.240 nan 0.000 0.537 78 D N 1.538 121.940 120.400 0.004 0.000 2.218 78 D HA -0.088 4.552 4.640 0.001 0.000 0.204 78 D C 2.587 178.894 176.300 0.012 0.000 0.976 78 D CA 1.650 55.653 54.000 0.004 0.000 0.853 78 D CB -0.368 40.432 40.800 0.001 0.000 0.939 78 D HN 0.860 nan 8.370 nan 0.000 0.481 79 Q N 1.241 121.050 119.800 0.015 0.000 2.083 79 Q HA -0.155 4.186 4.340 0.001 0.000 0.198 79 Q C 1.949 177.981 176.000 0.053 0.000 0.969 79 Q CA 1.370 57.187 55.803 0.024 0.000 0.838 79 Q CB -0.847 27.899 28.738 0.013 0.000 0.900 79 Q HN 0.461 nan 8.270 nan 0.000 0.436 80 E N 0.037 120.268 120.200 0.051 0.000 2.106 80 E HA -0.079 4.271 4.350 0.001 0.000 0.192 80 E C 2.075 178.705 176.600 0.049 0.000 0.984 80 E CA 1.004 57.449 56.400 0.076 0.000 0.806 80 E CB -0.060 29.669 29.700 0.047 0.000 0.750 80 E HN 0.425 nan 8.360 nan 0.000 0.458 81 L N 1.489 122.723 121.223 0.018 0.000 2.027 81 L HA -0.236 4.104 4.340 0.001 0.000 0.206 81 L C 2.665 179.533 176.870 -0.004 0.000 1.074 81 L CA 2.578 57.413 54.840 -0.008 0.000 0.745 81 L CB -1.020 41.032 42.059 -0.012 0.000 0.898 81 L HN 0.137 nan 8.230 nan 0.000 0.433 82 Q N -1.269 118.543 119.800 0.021 0.000 2.084 82 Q HA -0.300 4.040 4.340 0.001 0.000 0.202 82 Q C 2.352 178.390 176.000 0.063 0.000 0.978 82 Q CA 2.058 57.877 55.803 0.027 0.000 0.844 82 Q CB -1.609 27.146 28.738 0.028 0.000 0.898 82 Q HN 0.847 nan 8.270 nan 0.000 0.426 83 H N -0.620 118.433 119.070 -0.029 0.000 2.387 83 H HA 0.018 4.574 4.556 0.001 0.000 0.299 83 H C 2.148 177.449 175.328 -0.043 0.000 1.090 83 H CA 1.128 57.158 56.048 -0.031 0.000 1.332 83 H CB 0.128 29.878 29.762 -0.021 0.000 1.386 83 H HN 0.466 nan 8.280 nan 0.000 0.516 84 L N 0.273 121.399 121.223 -0.163 0.000 2.023 84 L HA -0.167 4.174 4.340 0.001 0.000 0.205 84 L C 3.399 180.157 176.870 -0.187 0.000 1.073 84 L CA 1.419 56.106 54.840 -0.255 0.000 0.745 84 L CB -0.619 41.327 42.059 -0.189 0.000 0.900 84 L HN 0.283 nan 8.230 nan 0.000 0.435 85 R N 0.447 120.880 120.500 -0.111 0.000 2.103 85 R HA -0.204 4.137 4.340 0.001 0.000 0.242 85 R C 1.808 178.064 176.300 -0.073 0.000 1.142 85 R CA 2.103 58.151 56.100 -0.087 0.000 0.960 85 R CB -1.749 28.520 30.300 -0.052 0.000 0.858 85 R HN 0.497 nan 8.270 nan 0.000 0.439 86 N N 0.276 118.947 118.700 -0.050 0.000 2.188 86 N HA -0.077 4.664 4.740 0.001 0.000 0.184 86 N C 1.920 177.403 175.510 -0.045 0.000 1.018 86 N CA 1.860 54.895 53.050 -0.024 0.000 0.858 86 N CB -0.081 38.423 38.487 0.027 0.000 0.989 86 N HN 0.515 nan 8.380 nan 0.000 0.426 87 S N 0.487 116.127 115.700 -0.100 0.000 2.406 87 S HA 0.084 4.554 4.470 0.001 0.000 0.224 87 S C 0.711 175.243 174.600 -0.113 0.000 1.030 87 S CA 0.113 58.244 58.200 -0.116 0.000 0.958 87 S CB 0.116 63.183 63.200 -0.222 0.000 0.811 87 S HN 0.062 nan 8.310 nan 0.000 0.489 88 L N 3.266 124.394 121.223 -0.158 0.000 2.395 88 L HA 0.336 4.677 4.340 0.001 0.000 0.269 88 L C -1.990 174.825 176.870 -0.091 0.000 1.133 88 L CA -2.050 52.695 54.840 -0.159 0.000 0.812 88 L CB -0.504 41.372 42.059 -0.305 0.000 1.125 88 L HN 0.039 nan 8.230 nan 0.000 0.452 89 P HA 0.051 nan 4.420 nan 0.000 0.268 89 P C 0.259 177.544 177.300 -0.025 0.000 1.208 89 P CA 0.456 63.548 63.100 -0.014 0.000 0.777 89 P CB 0.325 32.039 31.700 0.023 0.000 0.875 90 D N 1.092 121.482 120.400 -0.017 0.000 2.218 90 D HA -0.165 4.476 4.640 0.001 0.000 0.204 90 D C 1.837 178.129 176.300 -0.013 0.000 0.976 90 D CA 1.811 55.800 54.000 -0.019 0.000 0.853 90 D CB -0.624 40.169 40.800 -0.013 0.000 0.939 90 D HN 0.503 nan 8.370 nan 0.000 0.481 91 S N -0.953 114.746 115.700 -0.001 0.000 2.507 91 S HA 0.133 4.603 4.470 0.001 0.000 0.235 91 S C 1.009 175.614 174.600 0.009 0.000 0.988 91 S CA 0.630 58.833 58.200 0.005 0.000 0.944 91 S CB -0.247 62.961 63.200 0.013 0.000 0.762 91 S HN 0.607 nan 8.310 nan 0.000 0.526 92 V N 2.001 121.917 119.914 0.003 0.000 2.394 92 V HA 0.676 4.797 4.120 0.001 0.000 0.282 92 V C 0.072 176.146 176.094 -0.033 0.000 1.031 92 V CA -0.341 61.960 62.300 0.002 0.000 0.881 92 V CB 0.590 32.414 31.823 0.003 0.000 0.982 92 V HN 0.557 nan 8.190 nan 0.000 0.451 93 K N 6.949 127.337 120.400 -0.020 0.000 2.205 93 K HA 0.700 5.020 4.320 0.001 0.000 0.279 93 K C -0.643 175.931 176.600 -0.044 0.000 1.027 93 K CA -0.309 55.960 56.287 -0.030 0.000 0.932 93 K CB 0.889 33.379 32.500 -0.017 0.000 1.032 93 K HN 0.801 nan 8.250 nan 0.000 0.466 94 I N 2.375 122.912 120.570 -0.054 0.000 2.382 94 I HA 0.295 4.465 4.170 0.001 0.000 0.286 94 I C -0.282 175.811 176.117 -0.041 0.000 1.002 94 I CA -0.987 60.276 61.300 -0.062 0.000 1.135 94 I CB 1.879 39.828 38.000 -0.085 0.000 1.288 94 I HN 0.761 nan 8.210 nan 0.000 0.448 95 Q N 6.021 125.802 119.800 -0.032 0.000 2.356 95 Q HA 0.483 4.824 4.340 0.001 0.000 0.270 95 Q C -1.031 174.956 176.000 -0.022 0.000 1.058 95 Q CA -0.636 55.153 55.803 -0.024 0.000 0.802 95 Q CB 1.938 30.665 28.738 -0.018 0.000 1.303 95 Q HN 0.481 nan 8.270 nan 0.000 0.444 96 R N 1.496 121.984 120.500 -0.020 0.000 2.390 96 R HA 0.575 4.915 4.340 0.001 0.000 0.291 96 R C -0.855 175.435 176.300 -0.016 0.000 1.070 96 R CA -0.470 55.619 56.100 -0.018 0.000 1.014 96 R CB 1.065 31.355 30.300 -0.017 0.000 1.007 96 R HN 0.407 nan 8.270 nan 0.000 0.466 97 V N 2.281 122.185 119.914 -0.016 0.000 2.604 97 V HA 0.196 4.316 4.120 0.001 0.000 0.305 97 V C -0.252 175.832 176.094 -0.017 0.000 1.043 97 V CA -0.782 61.509 62.300 -0.015 0.000 0.888 97 V CB 2.001 33.816 31.823 -0.013 0.000 0.995 97 V HN 0.630 nan 8.190 nan 0.000 0.429 98 E N 3.984 124.173 120.200 -0.017 0.000 2.103 98 E HA 0.436 4.786 4.350 0.001 0.000 0.254 98 E C -0.845 175.741 176.600 -0.023 0.000 0.940 98 E CA -0.335 56.053 56.400 -0.019 0.000 0.771 98 E CB 1.266 30.956 29.700 -0.017 0.000 1.153 98 E HN 0.920 nan 8.360 nan 0.000 0.428 99 E N -0.275 119.908 120.200 -0.029 0.000 2.308 99 E HA 0.351 4.701 4.350 0.001 0.000 0.275 99 E C -0.027 176.544 176.600 -0.048 0.000 0.890 99 E CA -0.912 55.464 56.400 -0.040 0.000 0.754 99 E CB 0.971 30.647 29.700 -0.041 0.000 1.207 99 E HN 0.041 nan 8.360 nan 0.000 0.426 100 R N 2.394 122.858 120.500 -0.060 0.000 2.543 100 R HA 0.395 4.735 4.340 0.001 0.000 0.323 100 R C 0.846 177.095 176.300 -0.085 0.000 1.002 100 R CA 0.195 56.259 56.100 -0.059 0.000 1.106 100 R CB -1.667 28.607 30.300 -0.044 0.000 1.280 100 R HN 0.704 nan 8.270 nan 0.000 0.549 101 L N -0.214 120.925 121.223 -0.140 0.000 2.046 101 L HA 0.109 4.450 4.340 0.001 0.000 0.208 101 L C 1.410 178.200 176.870 -0.135 0.000 1.077 101 L CA 1.839 56.541 54.840 -0.230 0.000 0.747 101 L CB -0.302 41.444 42.059 -0.521 0.000 0.896 101 L HN 0.540 nan 8.230 nan 0.000 0.432 102 S N -2.708 112.940 115.700 -0.087 0.000 2.680 102 S HA 0.595 5.065 4.470 0.001 0.000 0.276 102 S C -1.493 173.091 174.600 -0.028 0.000 1.189 102 S CA -0.293 57.887 58.200 -0.032 0.000 0.909 102 S CB 0.271 63.479 63.200 0.013 0.000 1.227 102 S HN 0.116 nan 8.310 nan 0.000 0.501 103 A N 1.387 124.195 122.820 -0.020 0.000 2.425 103 A HA 0.486 4.807 4.320 0.001 0.000 0.249 103 A C 1.428 179.002 177.584 -0.017 0.000 1.084 103 A CA -0.189 51.832 52.037 -0.027 0.000 0.781 103 A CB -0.478 18.497 19.000 -0.041 0.000 1.019 103 A HN 0.839 nan 8.150 nan 0.000 0.490 104 L N 2.684 123.896 121.223 -0.018 0.000 2.034 104 L HA -0.269 4.071 4.340 0.001 0.000 0.217 104 L C 2.677 179.548 176.870 0.002 0.000 1.077 104 L CA 1.874 56.710 54.840 -0.007 0.000 0.769 104 L CB -0.566 41.488 42.059 -0.009 0.000 0.890 104 L HN 0.937 nan 8.230 nan 0.000 0.435 105 G N -0.985 107.807 108.800 -0.013 0.000 2.498 105 G HA2 -0.239 3.722 3.960 0.001 0.000 0.219 105 G HA3 -0.239 3.722 3.960 0.001 0.000 0.219 105 G C 1.236 176.131 174.900 -0.008 0.000 1.119 105 G CA 1.067 46.158 45.100 -0.015 0.000 0.766 105 G HN 0.555 nan 8.290 nan 0.000 0.552 106 N N -0.782 117.919 118.700 0.002 0.000 2.415 106 N HA 0.045 4.786 4.740 0.001 0.000 0.174 106 N C 1.860 177.417 175.510 0.078 0.000 1.048 106 N CA 0.126 53.189 53.050 0.023 0.000 0.895 106 N CB 0.396 38.897 38.487 0.023 0.000 1.036 106 N HN 0.147 nan 8.380 nan 0.000 0.449 107 V N 1.387 121.350 119.914 0.081 0.000 2.788 107 V HA 0.089 4.210 4.120 0.001 0.000 0.251 107 V C 0.679 176.838 176.094 0.108 0.000 1.068 107 V CA 0.948 63.324 62.300 0.127 0.000 1.090 107 V CB -0.075 31.796 31.823 0.080 0.000 0.710 107 V HN 0.182 nan 8.190 nan 0.000 0.467 108 I N -0.459 120.153 120.570 0.070 0.000 2.474 108 I HA 0.422 4.593 4.170 0.001 0.000 0.294 108 I C -0.920 175.232 176.117 0.060 0.000 1.005 108 I CA -0.406 60.933 61.300 0.064 0.000 1.113 108 I CB 1.996 40.023 38.000 0.046 0.000 1.289 108 I HN 0.035 nan 8.210 nan 0.000 0.436 109 C N 7.356 126.699 119.300 0.071 0.000 2.381 109 C HA 0.837 5.298 4.460 0.001 0.000 0.328 109 C C -0.145 174.892 174.990 0.078 0.000 1.190 109 C CA -0.493 58.569 59.018 0.072 0.000 1.369 109 C CB -0.657 27.135 27.740 0.087 0.000 2.029 109 C HN 1.040 nan 8.230 nan 0.000 0.448 110 C N 5.949 125.288 119.300 0.065 0.000 3.291 110 C HA 0.912 5.372 4.460 0.001 0.000 0.316 110 C C -0.620 174.402 174.990 0.053 0.000 1.391 110 C CA -0.535 58.523 59.018 0.066 0.000 1.394 110 C CB 1.509 29.278 27.740 0.049 0.000 1.744 110 C HN 0.992 nan 8.230 nan 0.000 0.461 111 N N -0.478 118.256 118.700 0.057 0.000 3.379 111 N HA 0.394 5.135 4.740 0.001 0.000 0.350 111 N C -0.406 175.082 175.510 -0.036 0.000 1.553 111 N CA -0.446 52.626 53.050 0.037 0.000 0.712 111 N CB -0.095 38.459 38.487 0.112 0.000 1.880 111 N HN 0.679 nan 8.380 nan 0.000 0.648 112 D N -1.326 118.987 120.400 -0.145 0.000 2.349 112 D HA 0.109 4.749 4.640 0.001 0.000 0.224 112 D C 0.199 176.149 176.300 -0.582 0.000 1.029 112 D CA 0.715 54.488 54.000 -0.379 0.000 0.879 112 D CB 0.111 40.600 40.800 -0.519 0.000 0.906 112 D HN 0.455 nan 8.370 nan 0.000 0.528 113 Y N -0.811 119.518 120.300 0.047 0.000 2.701 113 Y HA 0.181 4.731 4.550 0.001 0.000 0.275 113 Y C 0.861 176.811 175.900 0.083 0.000 1.133 113 Y CA -0.131 58.004 58.100 0.058 0.000 1.241 113 Y CB 0.999 39.494 38.460 0.057 0.000 1.389 113 Y HN -0.299 nan 8.280 nan 0.000 0.486 114 V N -0.088 119.971 119.914 0.242 0.000 3.040 114 V HA 0.881 5.001 4.120 0.001 0.000 0.312 114 V C -0.900 175.298 176.094 0.173 0.000 1.115 114 V CA -1.167 61.272 62.300 0.233 0.000 0.998 114 V CB 1.790 33.783 31.823 0.283 0.000 1.042 114 V HN 0.070 nan 8.190 nan 0.000 0.433 115 A N 2.965 125.891 122.820 0.177 0.000 2.455 115 A HA 0.873 5.193 4.320 0.001 0.000 0.300 115 A C -1.374 176.309 177.584 0.165 0.000 1.040 115 A CA -0.488 51.627 52.037 0.131 0.000 0.697 115 A CB 1.274 20.317 19.000 0.071 0.000 1.265 115 A HN 0.732 nan 8.150 nan 0.000 0.407 116 L N 2.536 123.846 121.223 0.145 0.000 2.322 116 L HA 0.743 5.084 4.340 0.001 0.000 0.279 116 L C -0.122 176.815 176.870 0.112 0.000 1.036 116 L CA -1.007 53.922 54.840 0.149 0.000 0.807 116 L CB 1.603 43.737 42.059 0.126 0.000 1.226 116 L HN 0.633 nan 8.230 nan 0.000 0.433 117 V N -1.869 118.110 119.914 0.108 0.000 3.001 117 V HA 0.418 4.539 4.120 0.001 0.000 0.314 117 V C 0.026 176.193 176.094 0.122 0.000 1.099 117 V CA -1.028 61.336 62.300 0.106 0.000 0.989 117 V CB 1.619 33.494 31.823 0.086 0.000 1.040 117 V HN 0.715 nan 8.190 nan 0.000 0.434 118 H N 4.706 123.804 119.070 0.045 0.000 3.140 118 H HA 0.062 4.619 4.556 0.001 0.000 0.316 118 H C -1.623 173.728 175.328 0.037 0.000 0.986 118 H CA -0.155 55.919 56.048 0.042 0.000 1.397 118 H CB 1.770 31.552 29.762 0.033 0.000 1.377 118 H HN 0.565 nan 8.280 nan 0.000 0.585 119 P HA -0.105 nan 4.420 nan 0.000 0.228 119 P C 0.282 177.661 177.300 0.132 0.000 1.151 119 P CA 0.930 64.045 63.100 0.025 0.000 0.770 119 P CB 0.459 32.123 31.700 -0.060 0.000 0.786 120 D N -0.599 120.011 120.400 0.349 0.000 2.340 120 D HA 0.126 4.767 4.640 0.001 0.000 0.217 120 D C 0.995 177.378 176.300 0.140 0.000 1.081 120 D CA -0.367 53.777 54.000 0.240 0.000 0.842 120 D CB 0.155 41.113 40.800 0.263 0.000 0.934 120 D HN 0.262 nan 8.370 nan 0.000 0.511 121 I N 2.428 123.086 120.570 0.147 0.000 2.813 121 I HA -0.086 4.084 4.170 0.001 0.000 0.287 121 I C 0.634 176.772 176.117 0.036 0.000 1.196 121 I CA -0.176 61.158 61.300 0.058 0.000 1.421 121 I CB 0.649 38.688 38.000 0.064 0.000 1.365 121 I HN -0.015 nan 8.210 nan 0.000 0.591 122 D N 6.747 127.154 120.400 0.012 0.000 2.329 122 D HA 0.027 4.667 4.640 0.001 0.000 0.246 122 D C 0.738 177.040 176.300 0.004 0.000 1.111 122 D CA -0.577 53.427 54.000 0.007 0.000 0.941 122 D CB 1.011 41.810 40.800 -0.002 0.000 1.169 122 D HN 0.606 nan 8.370 nan 0.000 0.441 123 R N 0.916 121.417 120.500 0.002 0.000 2.083 123 R HA -0.232 4.109 4.340 0.001 0.000 0.237 123 R C 2.426 178.720 176.300 -0.010 0.000 1.137 123 R CA 2.510 58.607 56.100 -0.005 0.000 0.951 123 R CB -0.760 29.538 30.300 -0.004 0.000 0.851 123 R HN 0.679 nan 8.270 nan 0.000 0.434 124 E N 0.057 120.252 120.200 -0.008 0.000 2.070 124 E HA -0.207 4.144 4.350 0.001 0.000 0.197 124 E C 1.936 178.529 176.600 -0.012 0.000 1.004 124 E CA 2.089 58.483 56.400 -0.010 0.000 0.805 124 E CB -1.496 28.199 29.700 -0.009 0.000 0.744 124 E HN 0.641 nan 8.360 nan 0.000 0.451 125 T N -0.162 114.385 114.554 -0.010 0.000 2.821 125 T HA -0.093 4.257 4.350 0.001 0.000 0.267 125 T C 1.993 176.686 174.700 -0.011 0.000 1.046 125 T CA 1.283 63.377 62.100 -0.010 0.000 1.139 125 T CB -0.201 68.662 68.868 -0.009 0.000 0.871 125 T HN 0.670 nan 8.240 nan 0.000 0.454 126 E N 1.018 121.211 120.200 -0.012 0.000 2.204 126 E HA -0.166 4.184 4.350 0.001 0.000 0.195 126 E C 1.915 178.494 176.600 -0.035 0.000 0.990 126 E CA 1.016 57.404 56.400 -0.020 0.000 0.821 126 E CB 0.041 29.728 29.700 -0.022 0.000 0.750 126 E HN 0.595 nan 8.360 nan 0.000 0.477 127 E N 0.109 120.291 120.200 -0.030 0.000 2.112 127 E HA -0.143 4.208 4.350 0.001 0.000 0.190 127 E C 2.069 178.653 176.600 -0.027 0.000 0.979 127 E CA 0.481 56.861 56.400 -0.034 0.000 0.814 127 E CB -0.023 29.661 29.700 -0.027 0.000 0.762 127 E HN 0.202 nan 8.360 nan 0.000 0.460 128 L N 1.375 122.586 121.223 -0.020 0.000 2.046 128 L HA -0.146 4.195 4.340 0.001 0.000 0.208 128 L C 1.999 178.859 176.870 -0.016 0.000 1.077 128 L CA 1.517 56.347 54.840 -0.016 0.000 0.747 128 L CB -0.253 41.798 42.059 -0.013 0.000 0.896 128 L HN 0.104 nan 8.230 nan 0.000 0.432 129 I N -1.367 119.193 120.570 -0.015 0.000 2.142 129 I HA -0.318 3.853 4.170 0.001 0.000 0.240 129 I C 2.682 178.789 176.117 -0.017 0.000 1.078 129 I CA 1.573 62.866 61.300 -0.012 0.000 1.343 129 I CB -0.638 37.358 38.000 -0.007 0.000 1.046 129 I HN 0.368 nan 8.210 nan 0.000 0.405 130 S N 0.482 116.164 115.700 -0.031 0.000 2.370 130 S HA -0.276 4.194 4.470 0.001 0.000 0.226 130 S C 1.906 176.490 174.600 -0.026 0.000 1.033 130 S CA 2.094 60.270 58.200 -0.040 0.000 1.011 130 S CB -0.354 62.807 63.200 -0.065 0.000 0.852 130 S HN 0.454 nan 8.310 nan 0.000 0.457 131 D N 0.587 120.973 120.400 -0.023 0.000 2.077 131 D HA -0.090 4.550 4.640 0.001 0.000 0.193 131 D C 2.059 178.351 176.300 -0.012 0.000 0.989 131 D CA 1.789 55.779 54.000 -0.017 0.000 0.831 131 D CB -0.729 40.061 40.800 -0.016 0.000 0.979 131 D HN 0.303 nan 8.370 nan 0.000 0.449 132 V N 0.806 120.714 119.914 -0.011 0.000 2.332 132 V HA -0.200 3.920 4.120 0.001 0.000 0.248 132 V C 2.554 178.646 176.094 -0.004 0.000 1.055 132 V CA 1.251 63.547 62.300 -0.007 0.000 1.038 132 V CB -0.398 31.421 31.823 -0.007 0.000 0.651 132 V HN 0.298 nan 8.190 nan 0.000 0.450 133 L N 0.165 121.386 121.223 -0.004 0.000 2.558 133 L HA 0.287 4.627 4.340 0.001 0.000 0.225 133 L C 1.568 178.430 176.870 -0.014 0.000 1.128 133 L CA 0.642 55.480 54.840 -0.003 0.000 0.868 133 L CB -0.771 41.288 42.059 0.001 0.000 1.006 133 L HN 0.541 nan 8.230 nan 0.000 0.454 134 G N 1.474 110.267 108.800 -0.013 0.000 2.371 134 G HA2 -0.223 3.737 3.960 0.001 0.000 0.299 134 G HA3 -0.223 3.737 3.960 0.001 0.000 0.299 134 G C -0.315 174.579 174.900 -0.010 0.000 1.014 134 G CA 0.414 45.507 45.100 -0.012 0.000 1.097 134 G HN 0.168 nan 8.290 nan 0.000 0.512 135 V N -0.592 119.318 119.914 -0.007 0.000 3.130 135 V HA 0.534 4.654 4.120 0.001 0.000 0.310 135 V C 0.086 176.176 176.094 -0.007 0.000 1.158 135 V CA -1.057 61.251 62.300 0.012 0.000 1.029 135 V CB 2.191 34.023 31.823 0.015 0.000 1.057 135 V HN 0.454 nan 8.190 nan 0.000 0.436 136 E N 0.974 121.187 120.200 0.021 0.000 2.259 136 E HA 0.499 4.849 4.350 0.001 0.000 0.281 136 E C -1.287 175.187 176.600 -0.210 0.000 1.027 136 E CA -0.254 56.086 56.400 -0.100 0.000 0.838 136 E CB 1.824 31.555 29.700 0.051 0.000 1.066 136 E HN 0.385 nan 8.360 nan 0.000 0.401 137 V N 4.407 124.053 119.914 -0.447 0.000 2.513 137 V HA 0.454 4.574 4.120 0.001 0.000 0.299 137 V C -0.732 174.956 176.094 -0.676 0.000 1.035 137 V CA -0.655 61.433 62.300 -0.352 0.000 0.889 137 V CB 0.670 32.388 31.823 -0.175 0.000 0.988 137 V HN 0.510 nan 8.190 nan 0.000 0.440 138 F N 2.391 122.360 119.950 0.033 0.000 2.561 138 F HA 0.578 5.105 4.527 0.001 0.000 0.313 138 F C 0.369 176.185 175.800 0.028 0.000 1.126 138 F CA -0.825 57.191 58.000 0.028 0.000 0.918 138 F CB 1.838 40.853 39.000 0.025 0.000 1.199 138 F HN 0.259 nan 8.300 nan 0.000 0.444 139 R N 2.888 123.496 120.500 0.180 0.000 2.347 139 R HA 0.404 4.744 4.340 0.001 0.000 0.304 139 R C -0.288 176.076 176.300 0.108 0.000 1.072 139 R CA -0.209 55.960 56.100 0.115 0.000 0.980 139 R CB 0.688 31.037 30.300 0.082 0.000 0.986 139 R HN 0.571 nan 8.270 nan 0.000 0.448 140 Q N 0.406 120.248 119.800 0.069 0.000 2.707 140 Q HA 0.371 4.712 4.340 0.001 0.000 0.307 140 Q C -1.076 174.919 176.000 -0.009 0.000 0.934 140 Q CA -0.643 55.182 55.803 0.036 0.000 0.753 140 Q CB 2.765 31.536 28.738 0.055 0.000 1.478 140 Q HN 0.727 nan 8.270 nan 0.000 0.458 141 T N -1.768 112.772 114.554 -0.024 0.000 2.916 141 T HA 0.683 5.033 4.350 0.001 0.000 0.298 141 T C -0.650 174.024 174.700 -0.044 0.000 1.031 141 T CA -0.559 61.509 62.100 -0.055 0.000 0.993 141 T CB 0.706 69.522 68.868 -0.086 0.000 1.045 141 T HN 0.283 nan 8.240 nan 0.000 0.454 142 I N 3.204 123.751 120.570 -0.039 0.000 2.307 142 I HA 0.481 4.652 4.170 0.001 0.000 0.289 142 I C 1.095 177.126 176.117 -0.144 0.000 1.021 142 I CA 0.339 61.621 61.300 -0.031 0.000 1.224 142 I CB 1.104 39.145 38.000 0.068 0.000 1.376 142 I HN 1.041 nan 8.210 nan 0.000 0.470 143 S N 4.980 120.590 115.700 -0.150 0.000 3.581 143 S HA -0.212 4.258 4.470 0.001 0.000 0.354 143 S C 1.352 175.771 174.600 -0.302 0.000 1.059 143 S CA 1.342 59.391 58.200 -0.252 0.000 1.060 143 S CB -1.313 61.628 63.200 -0.432 0.000 0.908 143 S HN 1.705 nan 8.310 nan 0.000 0.475 144 G N -0.300 108.378 108.800 -0.203 0.000 2.268 144 G HA2 -0.326 3.634 3.960 0.001 0.000 0.240 144 G HA3 -0.326 3.634 3.960 0.001 0.000 0.240 144 G C -0.141 174.643 174.900 -0.192 0.000 1.010 144 G CA 0.280 45.271 45.100 -0.183 0.000 0.618 144 G HN 0.881 nan 8.290 nan 0.000 0.516 145 N N 0.938 119.482 118.700 -0.260 0.000 2.513 145 N HA 0.509 5.249 4.740 0.001 0.000 0.268 145 N C 1.770 177.212 175.510 -0.113 0.000 1.180 145 N CA 0.364 53.285 53.050 -0.215 0.000 0.948 145 N CB 0.835 39.081 38.487 -0.402 0.000 1.083 145 N HN 0.502 nan 8.380 nan 0.000 0.455 146 I N -0.974 119.531 120.570 -0.108 0.000 3.226 146 I HA 0.087 4.257 4.170 0.001 0.000 0.277 146 I C 0.020 176.069 176.117 -0.113 0.000 1.243 146 I CA 0.601 61.745 61.300 -0.260 0.000 1.459 146 I CB 0.008 37.697 38.000 -0.519 0.000 1.093 146 I HN 0.305 nan 8.210 nan 0.000 0.453 147 L N 3.611 124.900 121.223 0.110 0.000 2.437 147 L HA 0.115 4.455 4.340 0.001 0.000 0.243 147 L C 1.861 178.866 176.870 0.226 0.000 1.346 147 L CA -0.486 54.478 54.840 0.207 0.000 1.233 147 L CB 0.503 42.708 42.059 0.244 0.000 1.436 147 L HN 0.258 nan 8.230 nan 0.000 0.416 148 V N -0.805 119.197 119.914 0.147 0.000 2.324 148 V HA -0.190 3.930 4.120 0.001 0.000 0.250 148 V C 2.128 178.299 176.094 0.127 0.000 1.060 148 V CA 2.151 64.537 62.300 0.144 0.000 1.042 148 V CB -1.062 30.820 31.823 0.099 0.000 0.650 148 V HN 0.662 nan 8.190 nan 0.000 0.450 149 G N -1.008 107.846 108.800 0.090 0.000 2.559 149 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 149 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 149 G C 1.670 176.568 174.900 -0.004 0.000 1.126 149 G CA 1.036 46.165 45.100 0.049 0.000 0.778 149 G HN 0.634 nan 8.290 nan 0.000 0.543 150 S N -1.172 114.504 115.700 -0.041 0.000 2.492 150 S HA 0.191 4.661 4.470 0.001 0.000 0.218 150 S C 0.973 175.298 174.600 -0.460 0.000 1.016 150 S CA -0.188 57.859 58.200 -0.255 0.000 0.916 150 S CB 0.004 63.003 63.200 -0.335 0.000 0.791 150 S HN 0.419 nan 8.310 nan 0.000 0.513 151 Y N 0.329 120.674 120.300 0.074 0.000 2.720 151 Y HA 0.500 5.051 4.550 0.001 0.000 0.268 151 Y C -0.011 175.947 175.900 0.097 0.000 1.142 151 Y CA -0.775 57.385 58.100 0.101 0.000 1.193 151 Y CB 0.797 39.343 38.460 0.144 0.000 1.176 151 Y HN 0.231 nan 8.280 nan 0.000 0.542 152 C N 0.147 119.536 119.300 0.148 0.000 2.832 152 C HA 0.628 5.088 4.460 0.001 0.000 0.383 152 C C -0.750 174.312 174.990 0.119 0.000 1.046 152 C CA -0.572 58.532 59.018 0.144 0.000 1.242 152 C CB 0.388 28.212 27.740 0.140 0.000 1.693 152 C HN 0.224 nan 8.230 nan 0.000 0.497 153 S N 4.677 120.473 115.700 0.160 0.000 2.437 153 S HA 0.874 5.344 4.470 0.001 0.000 0.305 153 S C -1.077 173.679 174.600 0.260 0.000 1.109 153 S CA -0.399 57.896 58.200 0.159 0.000 1.099 153 S CB 0.948 64.249 63.200 0.169 0.000 1.004 153 S HN 0.786 nan 8.310 nan 0.000 0.475 154 L N 4.377 125.704 121.223 0.173 0.000 2.422 154 L HA 0.776 5.116 4.340 0.001 0.000 0.264 154 L C -0.264 176.700 176.870 0.158 0.000 0.984 154 L CA 0.117 55.093 54.840 0.227 0.000 0.819 154 L CB 2.215 44.368 42.059 0.155 0.000 1.330 154 L HN 0.823 nan 8.230 nan 0.000 0.410 155 S N 1.515 117.360 115.700 0.241 0.000 2.851 155 S HA 0.556 5.027 4.470 0.001 0.000 0.313 155 S C 0.001 174.710 174.600 0.181 0.000 1.163 155 S CA -0.738 57.555 58.200 0.155 0.000 0.850 155 S CB 1.148 64.445 63.200 0.161 0.000 1.245 155 S HN 0.551 nan 8.310 nan 0.000 0.558 156 N N 0.056 118.855 118.700 0.164 0.000 2.398 156 N HA 0.150 4.890 4.740 0.001 0.000 0.188 156 N C 1.008 176.614 175.510 0.159 0.000 1.122 156 N CA 0.401 53.575 53.050 0.207 0.000 0.866 156 N CB -0.025 38.614 38.487 0.254 0.000 0.970 156 N HN 0.506 nan 8.380 nan 0.000 0.462 157 Q N -0.108 119.790 119.800 0.162 0.000 2.304 157 Q HA 0.318 4.659 4.340 0.001 0.000 0.204 157 Q C 0.792 176.838 176.000 0.077 0.000 0.936 157 Q CA 0.530 56.407 55.803 0.123 0.000 0.878 157 Q CB 0.505 29.337 28.738 0.156 0.000 0.983 157 Q HN 0.313 nan 8.270 nan 0.000 0.516 158 G N -2.417 106.448 108.800 0.108 0.000 2.561 158 G HA2 0.583 4.543 3.960 0.001 0.000 0.310 158 G HA3 0.583 4.543 3.960 0.001 0.000 0.310 158 G C -1.205 173.682 174.900 -0.022 0.000 1.292 158 G CA -0.266 44.797 45.100 -0.062 0.000 0.811 158 G HN 0.264 nan 8.290 nan 0.000 0.482 159 G N -1.540 107.128 108.800 -0.219 0.000 2.673 159 G HA2 0.651 4.611 3.960 0.001 0.000 0.292 159 G HA3 0.651 4.611 3.960 0.001 0.000 0.292 159 G C -2.373 172.442 174.900 -0.141 0.000 1.450 159 G CA -0.533 44.552 45.100 -0.025 0.000 0.837 159 G HN 1.071 nan 8.290 nan 0.000 0.505 160 L N 1.109 122.374 121.223 0.071 0.000 2.385 160 L HA 0.830 5.170 4.340 0.001 0.000 0.273 160 L C 0.050 176.986 176.870 0.111 0.000 0.990 160 L CA -0.842 54.033 54.840 0.058 0.000 0.821 160 L CB 1.866 44.013 42.059 0.148 0.000 1.279 160 L HN 0.883 nan 8.230 nan 0.000 0.412 161 V N 0.429 120.396 119.914 0.088 0.000 3.126 161 V HA 0.568 4.688 4.120 0.001 0.000 0.314 161 V C 0.162 176.349 176.094 0.155 0.000 1.138 161 V CA -0.962 61.418 62.300 0.133 0.000 1.034 161 V CB 1.424 33.314 31.823 0.111 0.000 1.075 161 V HN 0.834 nan 8.190 nan 0.000 0.442 162 H N 3.689 122.828 119.070 0.115 0.000 3.173 162 H HA 0.028 4.585 4.556 0.001 0.000 0.311 162 H C -1.597 173.760 175.328 0.049 0.000 0.972 162 H CA 0.191 56.301 56.048 0.104 0.000 1.384 162 H CB 1.552 31.333 29.762 0.031 0.000 1.349 162 H HN 0.591 nan 8.280 nan 0.000 0.582 163 P HA -0.154 nan 4.420 nan 0.000 0.223 163 P C 0.560 177.931 177.300 0.119 0.000 1.144 163 P CA 1.354 64.455 63.100 0.003 0.000 0.783 163 P CB 0.253 31.902 31.700 -0.084 0.000 0.771 164 Q N -1.033 118.980 119.800 0.354 0.000 2.319 164 Q HA 0.088 4.429 4.340 0.001 0.000 0.202 164 Q C 0.211 176.275 176.000 0.107 0.000 0.896 164 Q CA 0.025 55.957 55.803 0.216 0.000 0.942 164 Q CB -0.082 28.787 28.738 0.218 0.000 1.083 164 Q HN 0.156 nan 8.270 nan 0.000 0.510 165 T N 2.172 116.801 114.554 0.125 0.000 2.871 165 T HA 0.010 4.361 4.350 0.001 0.000 0.296 165 T C 0.531 175.242 174.700 0.018 0.000 0.998 165 T CA -0.007 62.114 62.100 0.035 0.000 1.162 165 T CB 0.592 69.491 68.868 0.052 0.000 0.947 165 T HN 0.303 nan 8.240 nan 0.000 0.536 166 S N 2.726 118.422 115.700 -0.007 0.000 2.576 166 S HA 0.087 4.558 4.470 0.001 0.000 0.272 166 S C 1.552 176.148 174.600 -0.008 0.000 1.352 166 S CA -0.935 57.260 58.200 -0.009 0.000 1.021 166 S CB 0.627 63.816 63.200 -0.019 0.000 0.887 166 S HN 0.393 nan 8.310 nan 0.000 0.542 167 V N 1.828 121.737 119.914 -0.009 0.000 2.515 167 V HA -0.154 3.966 4.120 0.001 0.000 0.250 167 V C 2.868 178.953 176.094 -0.016 0.000 1.058 167 V CA 2.184 64.477 62.300 -0.011 0.000 1.064 167 V CB -1.192 30.624 31.823 -0.012 0.000 0.675 167 V HN 0.984 nan 8.190 nan 0.000 0.461 168 Q N -0.381 119.408 119.800 -0.018 0.000 2.119 168 Q HA -0.217 4.123 4.340 0.001 0.000 0.201 168 Q C 1.843 177.828 176.000 -0.026 0.000 0.972 168 Q CA 1.752 57.542 55.803 -0.022 0.000 0.847 168 Q CB 0.019 28.744 28.738 -0.022 0.000 0.903 168 Q HN 0.628 nan 8.270 nan 0.000 0.433 169 D N -0.105 120.280 120.400 -0.024 0.000 2.194 169 D HA -0.124 4.516 4.640 0.001 0.000 0.204 169 D C 1.775 178.061 176.300 -0.023 0.000 0.964 169 D CA 0.840 54.824 54.000 -0.027 0.000 0.846 169 D CB -0.062 40.722 40.800 -0.027 0.000 0.962 169 D HN 0.355 nan 8.370 nan 0.000 0.490 170 Q N 0.534 120.323 119.800 -0.017 0.000 2.084 170 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 170 Q C 1.982 177.967 176.000 -0.025 0.000 0.978 170 Q CA 1.005 56.799 55.803 -0.016 0.000 0.844 170 Q CB -0.021 28.709 28.738 -0.013 0.000 0.898 170 Q HN 0.438 nan 8.270 nan 0.000 0.426 171 E N 0.675 120.858 120.200 -0.028 0.000 2.072 171 E HA -0.196 4.154 4.350 0.001 0.000 0.191 171 E C 1.841 178.417 176.600 -0.041 0.000 0.985 171 E CA 0.828 57.209 56.400 -0.032 0.000 0.801 171 E CB 0.019 29.701 29.700 -0.029 0.000 0.750 171 E HN 0.346 nan 8.360 nan 0.000 0.452 172 E N 0.688 120.862 120.200 -0.043 0.000 2.072 172 E HA -0.117 4.234 4.350 0.001 0.000 0.191 172 E C 2.134 178.691 176.600 -0.071 0.000 0.985 172 E CA 0.502 56.867 56.400 -0.058 0.000 0.801 172 E CB 0.115 29.782 29.700 -0.055 0.000 0.750 172 E HN 0.158 nan 8.360 nan 0.000 0.452 173 L N 0.128 121.319 121.223 -0.054 0.000 2.093 173 L HA -0.156 4.185 4.340 0.001 0.000 0.208 173 L C 2.541 179.383 176.870 -0.046 0.000 1.085 173 L CA 0.665 55.475 54.840 -0.050 0.000 0.755 173 L CB -0.253 41.793 42.059 -0.021 0.000 0.904 173 L HN 0.096 nan 8.230 nan 0.000 0.435 174 S N -0.423 115.254 115.700 -0.039 0.000 2.353 174 S HA -0.200 4.270 4.470 0.001 0.000 0.222 174 S C 2.208 176.780 174.600 -0.047 0.000 1.035 174 S CA 1.772 59.950 58.200 -0.037 0.000 1.025 174 S CB -0.166 63.011 63.200 -0.038 0.000 0.902 174 S HN 0.387 nan 8.310 nan 0.000 0.440 175 S N 1.490 117.154 115.700 -0.060 0.000 2.359 175 S HA -0.083 4.388 4.470 0.001 0.000 0.224 175 S C 1.814 176.357 174.600 -0.095 0.000 1.035 175 S CA 1.120 59.278 58.200 -0.070 0.000 1.018 175 S CB -0.504 62.652 63.200 -0.073 0.000 0.876 175 S HN 0.345 nan 8.310 nan 0.000 0.448 176 L N 1.466 122.609 121.223 -0.132 0.000 2.046 176 L HA 0.074 4.415 4.340 0.001 0.000 0.208 176 L C 1.743 178.539 176.870 -0.124 0.000 1.077 176 L CA 1.696 56.404 54.840 -0.220 0.000 0.747 176 L CB -0.455 41.423 42.059 -0.301 0.000 0.896 176 L HN 0.282 nan 8.230 nan 0.000 0.432 177 L N -0.759 120.435 121.223 -0.047 0.000 2.567 177 L HA 0.143 4.483 4.340 0.001 0.000 0.225 177 L C 1.451 178.338 176.870 0.028 0.000 1.119 177 L CA 0.656 55.512 54.840 0.028 0.000 0.871 177 L CB -0.693 41.394 42.059 0.047 0.000 1.036 177 L HN 0.444 nan 8.230 nan 0.000 0.459 178 Q N 0.015 119.805 119.800 -0.016 0.000 2.494 178 Q HA -0.139 4.201 4.340 0.001 0.000 0.272 178 Q C -0.124 175.859 176.000 -0.029 0.000 1.145 178 Q CA 1.091 56.871 55.803 -0.039 0.000 0.943 178 Q CB -2.938 25.757 28.738 -0.071 0.000 1.338 178 Q HN 0.590 nan 8.270 nan 0.000 0.492 179 V N -5.141 114.766 119.914 -0.011 0.000 3.087 179 V HA 0.948 5.069 4.120 0.001 0.000 0.306 179 V C -3.051 173.028 176.094 -0.025 0.000 1.187 179 V CA -2.442 59.854 62.300 -0.006 0.000 0.999 179 V CB 2.579 34.422 31.823 0.033 0.000 1.049 179 V HN 0.188 nan 8.190 nan 0.000 0.431 180 P HA 0.434 nan 4.420 nan 0.000 0.271 180 P C -0.865 176.387 177.300 -0.079 0.000 1.226 180 P CA 0.204 63.268 63.100 -0.060 0.000 0.765 180 P CB 0.425 32.082 31.700 -0.071 0.000 0.835 181 L N 3.533 124.717 121.223 -0.063 0.000 2.346 181 L HA 0.661 5.001 4.340 0.001 0.000 0.274 181 L C -0.374 176.459 176.870 -0.061 0.000 1.007 181 L CA -0.987 53.816 54.840 -0.061 0.000 0.818 181 L CB 2.226 44.270 42.059 -0.025 0.000 1.284 181 L HN 0.081 nan 8.230 nan 0.000 0.424 182 V N 1.768 121.640 119.914 -0.069 0.000 2.808 182 V HA 0.574 4.695 4.120 0.001 0.000 0.308 182 V C -0.114 175.966 176.094 -0.023 0.000 1.099 182 V CA -0.617 61.652 62.300 -0.052 0.000 0.920 182 V CB 2.220 33.997 31.823 -0.078 0.000 1.014 182 V HN 0.870 nan 8.190 nan 0.000 0.425 183 A N 3.388 126.207 122.820 -0.001 0.000 2.440 183 A HA 0.858 5.179 4.320 0.001 0.000 0.251 183 A C 0.499 178.088 177.584 0.009 0.000 1.089 183 A CA 0.737 52.788 52.037 0.023 0.000 0.779 183 A CB 0.442 19.463 19.000 0.035 0.000 1.022 183 A HN 1.595 nan 8.150 nan 0.000 0.492 184 G N -0.162 108.646 108.800 0.014 0.000 2.548 184 G HA2 0.675 4.635 3.960 0.001 0.000 0.301 184 G HA3 0.675 4.635 3.960 0.001 0.000 0.301 184 G C -0.613 174.288 174.900 0.002 0.000 1.349 184 G CA 0.222 45.326 45.100 0.006 0.000 0.792 184 G HN 1.478 nan 8.290 nan 0.000 0.481 185 T N -3.060 111.498 114.554 0.006 0.000 2.916 185 T HA 0.819 5.169 4.350 0.001 0.000 0.292 185 T C -1.091 173.624 174.700 0.025 0.000 1.064 185 T CA -0.862 61.240 62.100 0.003 0.000 1.011 185 T CB 1.944 70.807 68.868 -0.009 0.000 1.152 185 T HN 1.368 nan 8.240 nan 0.000 0.510 186 V N 0.820 120.750 119.914 0.026 0.000 3.141 186 V HA 0.496 4.617 4.120 0.001 0.000 0.312 186 V C -0.736 175.375 176.094 0.030 0.000 1.157 186 V CA -0.934 61.388 62.300 0.037 0.000 1.041 186 V CB 1.770 33.621 31.823 0.048 0.000 1.071 186 V HN 1.127 nan 8.190 nan 0.000 0.441 187 N N 1.912 120.633 118.700 0.034 0.000 2.707 187 N HA -0.182 4.559 4.740 0.001 0.000 0.253 187 N C 0.255 175.781 175.510 0.027 0.000 0.998 187 N CA 1.425 54.495 53.050 0.034 0.000 0.751 187 N CB -0.947 37.565 38.487 0.041 0.000 0.920 187 N HN 0.936 nan 8.380 nan 0.000 0.539 188 R N -1.526 118.988 120.500 0.023 0.000 3.144 188 R HA -0.125 4.216 4.340 0.001 0.000 0.255 188 R C 1.284 177.593 176.300 0.015 0.000 0.949 188 R CA 1.791 57.901 56.100 0.018 0.000 0.649 188 R CB -2.154 28.157 30.300 0.018 0.000 1.229 188 R HN 1.753 nan 8.270 nan 0.000 0.440 189 G N -1.779 107.028 108.800 0.011 0.000 2.232 189 G HA2 -0.263 3.697 3.960 0.001 0.000 0.226 189 G HA3 -0.263 3.697 3.960 0.001 0.000 0.226 189 G C 0.290 175.191 174.900 0.001 0.000 0.996 189 G CA 0.616 45.719 45.100 0.006 0.000 0.626 189 G HN 1.905 nan 8.290 nan 0.000 0.509 190 S N 0.850 116.556 115.700 0.009 0.000 2.549 190 S HA 0.470 4.941 4.470 0.001 0.000 0.286 190 S C 1.649 176.244 174.600 -0.008 0.000 1.314 190 S CA 1.008 59.214 58.200 0.009 0.000 1.062 190 S CB 0.919 64.129 63.200 0.016 0.000 0.865 190 S HN 1.496 nan 8.310 nan 0.000 0.498 191 S N 3.287 118.979 115.700 -0.014 0.000 2.556 191 S HA 0.126 4.596 4.470 0.001 0.000 0.216 191 S C 0.282 174.928 174.600 0.076 0.000 0.970 191 S CA -0.343 57.811 58.200 -0.076 0.000 0.912 191 S CB 0.058 63.075 63.200 -0.305 0.000 0.790 191 S HN 0.498 nan 8.310 nan 0.000 0.504 192 V N 3.856 123.785 119.914 0.025 0.000 2.135 192 V HA 0.142 4.263 4.120 0.001 0.000 0.287 192 V C 1.723 177.766 176.094 -0.085 0.000 1.607 192 V CA 0.080 62.293 62.300 -0.145 0.000 1.585 192 V CB -0.345 31.367 31.823 -0.185 0.000 1.470 192 V HN 0.553 nan 8.190 nan 0.000 0.513 193 V N 0.243 120.153 119.914 -0.007 0.000 2.720 193 V HA -0.065 4.055 4.120 0.001 0.000 0.256 193 V C 2.176 178.278 176.094 0.013 0.000 1.082 193 V CA 2.274 64.592 62.300 0.030 0.000 1.101 193 V CB -1.066 30.808 31.823 0.085 0.000 0.693 193 V HN 0.559 nan 8.190 nan 0.000 0.479 194 G N -0.106 108.674 108.800 -0.034 0.000 2.408 194 G HA2 0.009 3.969 3.960 0.001 0.000 0.217 194 G HA3 0.009 3.969 3.960 0.001 0.000 0.217 194 G C 1.596 176.462 174.900 -0.056 0.000 1.150 194 G CA 0.925 46.003 45.100 -0.037 0.000 0.776 194 G HN 0.886 nan 8.290 nan 0.000 0.542 195 A N 0.243 123.008 122.820 -0.092 0.000 2.095 195 A HA 0.423 4.743 4.320 0.001 0.000 0.212 195 A C 2.449 180.019 177.584 -0.022 0.000 1.162 195 A CA 1.304 53.295 52.037 -0.077 0.000 0.753 195 A CB -0.229 18.700 19.000 -0.118 0.000 0.840 195 A HN 0.413 nan 8.150 nan 0.000 0.468 196 G N -0.207 108.588 108.800 -0.008 0.000 2.744 196 G HA2 0.328 4.288 3.960 0.001 0.000 0.211 196 G HA3 0.328 4.288 3.960 0.001 0.000 0.211 196 G C 0.495 175.427 174.900 0.053 0.000 1.143 196 G CA 0.853 45.973 45.100 0.032 0.000 0.788 196 G HN 0.684 nan 8.290 nan 0.000 0.534 197 M N -1.329 118.293 119.600 0.036 0.000 2.603 197 M HA 0.648 5.128 4.480 0.001 0.000 0.275 197 M C -1.387 174.915 176.300 0.003 0.000 1.226 197 M CA -1.177 54.139 55.300 0.026 0.000 0.870 197 M CB 2.437 35.035 32.600 -0.003 0.000 1.716 197 M HN -0.056 nan 8.290 nan 0.000 0.482 198 V N -0.056 119.857 119.914 -0.001 0.000 2.815 198 V HA 1.010 5.131 4.120 0.001 0.000 0.314 198 V C -0.850 175.172 176.094 -0.120 0.000 1.064 198 V CA -0.765 61.529 62.300 -0.011 0.000 0.952 198 V CB 1.572 33.462 31.823 0.112 0.000 1.020 198 V HN 1.036 nan 8.190 nan 0.000 0.439 199 V N 2.639 122.450 119.914 -0.171 0.000 3.098 199 V HA 0.729 4.850 4.120 0.001 0.000 0.294 199 V C -1.662 174.306 176.094 -0.210 0.000 1.351 199 V CA 0.044 62.172 62.300 -0.287 0.000 0.999 199 V CB 2.277 33.696 31.823 -0.673 0.000 1.104 199 V HN 1.532 nan 8.190 nan 0.000 0.438 200 N N 2.277 120.875 118.700 -0.170 0.000 3.278 200 N HA 0.460 5.201 4.740 0.001 0.000 0.307 200 N C 0.048 175.523 175.510 -0.059 0.000 1.551 200 N CA -0.176 52.812 53.050 -0.103 0.000 0.794 200 N CB 0.723 39.155 38.487 -0.092 0.000 1.770 200 N HN 0.405 nan 8.380 nan 0.000 0.612 201 D N -1.126 119.263 120.400 -0.018 0.000 2.263 201 D HA -0.095 4.546 4.640 0.001 0.000 0.208 201 D C 0.761 177.072 176.300 0.018 0.000 0.971 201 D CA 1.714 55.728 54.000 0.023 0.000 0.867 201 D CB -0.186 40.633 40.800 0.031 0.000 0.929 201 D HN 0.544 nan 8.370 nan 0.000 0.492 202 Y N -2.461 117.834 120.300 -0.007 0.000 2.471 202 Y HA 0.551 5.101 4.550 0.001 0.000 0.249 202 Y C 0.213 176.099 175.900 -0.023 0.000 1.116 202 Y CA -1.206 56.891 58.100 -0.005 0.000 1.240 202 Y CB -0.277 38.181 38.460 -0.004 0.000 1.251 202 Y HN -0.080 nan 8.280 nan 0.000 0.527 203 L N 1.148 122.342 121.223 -0.049 0.000 2.505 203 L HA 0.942 5.282 4.340 0.001 0.000 0.259 203 L C -1.168 175.627 176.870 -0.125 0.000 0.952 203 L CA -1.246 53.547 54.840 -0.077 0.000 0.840 203 L CB 2.083 44.096 42.059 -0.077 0.000 1.358 203 L HN 0.222 nan 8.230 nan 0.000 0.409 204 A N 3.922 126.657 122.820 -0.142 0.000 2.359 204 A HA 0.805 5.126 4.320 0.001 0.000 0.303 204 A C -1.686 175.791 177.584 -0.178 0.000 1.066 204 A CA -0.521 51.405 52.037 -0.185 0.000 0.730 204 A CB 1.694 20.584 19.000 -0.183 0.000 1.211 204 A HN 0.538 nan 8.150 nan 0.000 0.439 205 V N 2.121 121.919 119.914 -0.194 0.000 2.409 205 V HA 0.719 4.840 4.120 0.001 0.000 0.291 205 V C 0.402 176.440 176.094 -0.093 0.000 1.020 205 V CA -0.139 62.026 62.300 -0.226 0.000 0.848 205 V CB 1.377 32.914 31.823 -0.476 0.000 0.990 205 V HN 1.036 nan 8.190 nan 0.000 0.430 206 T N 3.066 117.586 114.554 -0.056 0.000 2.773 206 T HA 0.736 5.086 4.350 0.001 0.000 0.278 206 T C 0.252 174.974 174.700 0.037 0.000 1.011 206 T CA 0.111 62.216 62.100 0.008 0.000 1.014 206 T CB 1.819 70.694 68.868 0.011 0.000 1.293 206 T HN 0.895 nan 8.240 nan 0.000 0.554 207 G N 0.513 109.350 108.800 0.061 0.000 2.476 207 G HA2 0.429 4.390 3.960 0.001 0.000 0.269 207 G HA3 0.429 4.390 3.960 0.001 0.000 0.269 207 G C 1.273 176.201 174.900 0.046 0.000 1.195 207 G CA -0.458 44.686 45.100 0.074 0.000 0.843 207 G HN 0.699 nan 8.290 nan 0.000 0.545 208 L N 0.836 122.087 121.223 0.045 0.000 2.197 208 L HA -0.097 4.243 4.340 0.001 0.000 0.215 208 L C 2.349 179.233 176.870 0.024 0.000 1.095 208 L CA 1.999 56.856 54.840 0.028 0.000 0.764 208 L CB -0.850 41.224 42.059 0.026 0.000 0.897 208 L HN 0.644 nan 8.230 nan 0.000 0.436 209 D N -2.076 118.342 120.400 0.030 0.000 2.349 209 D HA 0.002 4.642 4.640 0.001 0.000 0.224 209 D C 1.007 177.322 176.300 0.024 0.000 1.029 209 D CA 0.259 54.274 54.000 0.025 0.000 0.879 209 D CB -0.182 40.635 40.800 0.028 0.000 0.906 209 D HN 0.386 nan 8.370 nan 0.000 0.528 210 T N 1.602 116.172 114.554 0.026 0.000 2.831 210 T HA 0.096 4.447 4.350 0.001 0.000 0.291 210 T C 1.059 175.771 174.700 0.019 0.000 0.981 210 T CA 0.068 62.183 62.100 0.025 0.000 1.174 210 T CB 0.573 69.458 68.868 0.028 0.000 0.929 210 T HN 0.210 nan 8.240 nan 0.000 0.532 211 T N 1.280 115.845 114.554 0.018 0.000 2.640 211 T HA 0.350 4.700 4.350 0.001 0.000 0.316 211 T C 1.794 176.503 174.700 0.014 0.000 1.036 211 T CA -0.345 61.764 62.100 0.014 0.000 1.009 211 T CB 0.410 69.285 68.868 0.013 0.000 1.017 211 T HN 0.535 nan 8.240 nan 0.000 0.530 212 A N 0.764 123.591 122.820 0.011 0.000 1.872 212 A HA 0.158 4.478 4.320 0.001 0.000 0.214 212 A C 0.025 177.615 177.584 0.011 0.000 1.187 212 A CA 0.965 53.008 52.037 0.010 0.000 0.614 212 A CB -1.928 17.076 19.000 0.007 0.000 0.826 212 A HN 0.725 nan 8.150 nan 0.000 0.442 213 P HA -0.142 nan 4.420 nan 0.000 0.215 213 P C 1.102 178.410 177.300 0.014 0.000 1.153 213 P CA 1.434 64.540 63.100 0.009 0.000 0.853 213 P CB -0.072 31.632 31.700 0.007 0.000 0.788 214 E N -0.862 119.348 120.200 0.018 0.000 2.110 214 E HA -0.125 4.226 4.350 0.001 0.000 0.193 214 E C 2.024 178.646 176.600 0.038 0.000 0.988 214 E CA 0.779 57.196 56.400 0.027 0.000 0.804 214 E CB -0.816 28.901 29.700 0.028 0.000 0.745 214 E HN 0.062 nan 8.360 nan 0.000 0.458 215 L N 0.268 121.510 121.223 0.032 0.000 2.217 215 L HA -0.048 4.292 4.340 0.001 0.000 0.211 215 L C 2.331 179.224 176.870 0.039 0.000 1.107 215 L CA 1.402 56.264 54.840 0.038 0.000 0.783 215 L CB -0.491 41.583 42.059 0.024 0.000 0.919 215 L HN 0.180 nan 8.230 nan 0.000 0.442 216 S N -0.992 114.723 115.700 0.026 0.000 2.368 216 S HA -0.151 4.319 4.470 0.001 0.000 0.224 216 S C 1.913 176.524 174.600 0.018 0.000 1.029 216 S CA 1.466 59.677 58.200 0.019 0.000 0.988 216 S CB -0.200 63.005 63.200 0.010 0.000 0.838 216 S HN 0.471 nan 8.310 nan 0.000 0.462 217 V N 2.016 121.939 119.914 0.015 0.000 2.407 217 V HA -0.155 3.965 4.120 0.001 0.000 0.248 217 V C 2.000 178.096 176.094 0.002 0.000 1.055 217 V CA 1.411 63.708 62.300 -0.005 0.000 1.049 217 V CB -0.634 31.186 31.823 -0.007 0.000 0.662 217 V HN 0.440 nan 8.190 nan 0.000 0.455 218 I N 0.763 121.380 120.570 0.078 0.000 2.113 218 I HA -0.252 3.919 4.170 0.001 0.000 0.238 218 I C 2.657 178.916 176.117 0.237 0.000 1.070 218 I CA 2.069 63.502 61.300 0.222 0.000 1.332 218 I CB -0.508 37.635 38.000 0.237 0.000 1.044 218 I HN 0.497 nan 8.210 nan 0.000 0.402 219 E N 0.032 120.312 120.200 0.133 0.000 2.409 219 E HA -0.163 4.187 4.350 0.001 0.000 0.198 219 E C 2.008 178.647 176.600 0.066 0.000 1.024 219 E CA 1.191 57.654 56.400 0.105 0.000 0.861 219 E CB -0.110 29.626 29.700 0.059 0.000 0.788 219 E HN 0.311 nan 8.360 nan 0.000 0.521 220 S N 0.274 115.991 115.700 0.028 0.000 2.387 220 S HA -0.021 4.449 4.470 0.001 0.000 0.221 220 S C 1.798 176.365 174.600 -0.055 0.000 1.041 220 S CA 0.234 58.428 58.200 -0.010 0.000 0.959 220 S CB -0.062 63.125 63.200 -0.022 0.000 0.843 220 S HN 0.294 nan 8.310 nan 0.000 0.488 221 I N 0.832 121.317 120.570 -0.141 0.000 2.500 221 I HA 0.199 4.370 4.170 0.001 0.000 0.252 221 I C 1.018 176.929 176.117 -0.344 0.000 1.142 221 I CA 1.249 62.372 61.300 -0.296 0.000 1.451 221 I CB -0.335 37.373 38.000 -0.486 0.000 1.093 221 I HN 0.328 nan 8.210 nan 0.000 0.430 222 F N 1.549 121.502 119.950 0.006 0.000 2.765 222 F HA 0.261 4.788 4.527 0.001 0.000 0.302 222 F C 0.541 176.344 175.800 0.005 0.000 1.111 222 F CA -0.267 57.737 58.000 0.007 0.000 1.359 222 F CB -0.055 38.949 39.000 0.005 0.000 1.097 222 F HN -0.151 nan 8.300 nan 0.000 0.577 223 R N 1.296 121.862 120.500 0.110 0.000 3.079 223 R HA -0.177 4.163 4.340 0.001 0.000 0.254 223 R C -0.891 175.457 176.300 0.080 0.000 0.900 223 R CA 0.214 56.355 56.100 0.070 0.000 0.641 223 R CB -2.533 27.797 30.300 0.051 0.000 1.307 223 R HN 0.375 nan 8.270 nan 0.000 0.477 224 L N 0.000 121.272 121.223 0.081 0.000 2.949 224 L HA 0.000 4.340 4.340 0.001 0.000 0.249 224 L CA 0.000 54.875 54.840 0.058 0.000 0.813 224 L CB 0.000 42.098 42.059 0.066 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502