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 1ya5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTQAPTFTQ PLQSVVVLEG STATFEAHIS GFPVPEVSWF RDGQVISTST DATA SEQUENCE LPGVQISFSD GRAKLTIPAV TKANSGRYSL KATNGSGQAT STAELLVKAE DATA SEQUENCE TAPPNFVQRL QSMTVRQGSQ VRLQVRVTGI PTPVVKFYRD GAEIQSSLDF DATA SEQUENCE QISQEGDLYS LLIAEAYPED SGTYSVNATN SVGRATSTAE LLVQGET 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 0.000 176.057 176.300 -0.405 0.000 1.140 1 M CA 0.000 55.124 55.300 -0.293 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 T N 0.471 114.584 114.554 -0.736 0.000 3.087 2 T HA 0.073 4.422 4.350 -0.002 0.000 0.356 2 T C -1.115 173.362 174.700 -0.371 0.000 1.822 2 T CA -0.414 61.422 62.100 -0.440 0.000 1.046 2 T CB 1.061 69.809 68.868 -0.201 0.000 1.850 2 T HN 0.217 nan 8.240 nan 0.000 0.520 3 T N 3.244 117.690 114.554 -0.180 0.000 2.867 3 T HA 0.436 4.785 4.350 -0.002 0.000 0.297 3 T C -0.169 174.545 174.700 0.023 0.000 0.989 3 T CA 0.561 62.648 62.100 -0.022 0.000 1.159 3 T CB 0.035 68.898 68.868 -0.009 0.000 0.928 3 T HN 0.619 nan 8.240 nan 0.000 0.538 4 Q N 2.732 122.586 119.800 0.090 0.000 2.364 4 Q HA 0.577 4.916 4.340 -0.002 0.000 0.257 4 Q C -1.217 174.825 176.000 0.070 0.000 0.956 4 Q CA -0.894 54.952 55.803 0.072 0.000 0.924 4 Q CB 1.098 29.880 28.738 0.074 0.000 1.413 4 Q HN 0.687 nan 8.270 nan 0.000 0.418 5 A N 4.363 127.206 122.820 0.039 0.000 2.425 5 A HA 0.553 4.872 4.320 -0.002 0.000 0.242 5 A C -2.309 175.280 177.584 0.008 0.000 1.077 5 A CA -0.956 51.094 52.037 0.021 0.000 0.781 5 A CB -0.260 18.749 19.000 0.014 0.000 1.020 5 A HN 0.614 nan 8.150 nan 0.000 0.494 6 P HA 0.283 nan 4.420 nan 0.000 0.271 6 P C -0.298 176.958 177.300 -0.074 0.000 1.220 6 P CA 0.256 63.313 63.100 -0.071 0.000 0.768 6 P CB 1.020 32.645 31.700 -0.124 0.000 0.848 7 T N 2.773 117.279 114.554 -0.081 0.000 2.900 7 T HA 0.569 4.918 4.350 -0.002 0.000 0.295 7 T C -1.136 173.520 174.700 -0.075 0.000 1.044 7 T CA -0.667 61.420 62.100 -0.021 0.000 0.995 7 T CB 0.230 69.120 68.868 0.037 0.000 1.072 7 T HN -0.028 nan 8.240 nan 0.000 0.473 8 F N 3.344 123.315 119.950 0.035 0.000 2.438 8 F HA 0.266 4.792 4.527 -0.001 0.000 0.360 8 F C 2.066 177.896 175.800 0.051 0.000 1.118 8 F CA -0.161 57.868 58.000 0.048 0.000 1.164 8 F CB 1.068 40.086 39.000 0.031 0.000 1.131 8 F HN 0.634 nan 8.300 nan 0.000 0.527 9 T N 1.152 115.824 114.554 0.197 0.000 2.674 9 T HA -0.235 4.114 4.350 -0.002 0.000 0.265 9 T C 0.671 175.445 174.700 0.123 0.000 1.039 9 T CA 1.414 63.601 62.100 0.144 0.000 1.150 9 T CB -0.169 68.794 68.868 0.158 0.000 0.864 9 T HN 0.443 nan 8.240 nan 0.000 0.427 10 Q N 1.553 121.457 119.800 0.173 0.000 2.337 10 Q HA 0.305 4.644 4.340 -0.002 0.000 0.264 10 Q C -2.794 173.323 176.000 0.195 0.000 1.007 10 Q CA -2.446 53.413 55.803 0.093 0.000 0.727 10 Q CB 1.861 30.538 28.738 -0.103 0.000 1.256 10 Q HN 0.082 nan 8.270 nan 0.000 0.467 11 P HA -0.018 nan 4.420 nan 0.000 0.272 11 P C -0.393 176.894 177.300 -0.022 0.000 1.254 11 P CA -0.166 62.878 63.100 -0.093 0.000 0.795 11 P CB 0.871 32.463 31.700 -0.179 0.000 1.022 12 L N 0.279 121.438 121.223 -0.107 0.000 2.417 12 L HA 0.185 4.524 4.340 -0.002 0.000 0.268 12 L C 1.002 177.923 176.870 0.085 0.000 1.158 12 L CA 0.192 55.068 54.840 0.060 0.000 0.819 12 L CB -0.143 41.910 42.059 -0.011 0.000 1.112 12 L HN 0.366 nan 8.230 nan 0.000 0.458 13 Q N 0.851 120.770 119.800 0.199 0.000 2.353 13 Q HA 0.339 4.678 4.340 -0.002 0.000 0.268 13 Q C -0.781 175.376 176.000 0.262 0.000 1.045 13 Q CA -0.508 55.393 55.803 0.163 0.000 0.811 13 Q CB 2.351 31.150 28.738 0.102 0.000 1.305 13 Q HN 0.603 nan 8.270 nan 0.000 0.447 14 S N 0.740 116.561 115.700 0.202 0.000 2.563 14 S HA 0.273 4.742 4.470 -0.002 0.000 0.284 14 S C -0.279 174.400 174.600 0.133 0.000 1.331 14 S CA -0.523 57.819 58.200 0.237 0.000 1.047 14 S CB 0.317 63.601 63.200 0.140 0.000 0.859 14 S HN 0.451 nan 8.310 nan 0.000 0.514 15 V N 0.224 120.179 119.914 0.069 0.000 2.823 15 V HA 0.862 4.981 4.120 -0.002 0.000 0.312 15 V C -0.809 175.252 176.094 -0.055 0.000 1.072 15 V CA -0.854 61.394 62.300 -0.087 0.000 0.937 15 V CB 1.832 33.462 31.823 -0.322 0.000 1.013 15 V HN 0.511 nan 8.190 nan 0.000 0.430 16 V N 4.550 124.432 119.914 -0.054 0.000 2.444 16 V HA 0.809 4.928 4.120 -0.002 0.000 0.294 16 V C -0.056 176.007 176.094 -0.051 0.000 1.022 16 V CA -0.159 62.121 62.300 -0.033 0.000 0.850 16 V CB 1.291 33.107 31.823 -0.011 0.000 0.992 16 V HN 1.225 nan 8.190 nan 0.000 0.426 17 V N 2.457 122.341 119.914 -0.052 0.000 3.078 17 V HA 0.632 4.751 4.120 -0.002 0.000 0.311 17 V C -0.670 175.402 176.094 -0.036 0.000 1.138 17 V CA -1.010 61.255 62.300 -0.057 0.000 1.007 17 V CB 2.335 34.103 31.823 -0.092 0.000 1.045 17 V HN 0.675 nan 8.190 nan 0.000 0.432 18 L N 1.638 122.840 121.223 -0.034 0.000 2.349 18 L HA 0.418 4.757 4.340 -0.002 0.000 0.275 18 L C 0.803 177.661 176.870 -0.021 0.000 1.115 18 L CA -0.005 54.822 54.840 -0.022 0.000 0.820 18 L CB 1.265 43.311 42.059 -0.021 0.000 1.135 18 L HN 1.031 nan 8.230 nan 0.000 0.445 19 E N 2.717 122.909 120.200 -0.012 0.000 2.608 19 E HA 0.044 4.393 4.350 -0.002 0.000 0.259 19 E C 0.877 177.469 176.600 -0.012 0.000 0.951 19 E CA 1.066 57.461 56.400 -0.008 0.000 0.945 19 E CB 0.287 29.986 29.700 -0.001 0.000 0.916 19 E HN 0.888 nan 8.360 nan 0.000 0.477 20 G N 2.889 111.681 108.800 -0.014 0.000 2.157 20 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 20 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 20 G C 0.094 174.981 174.900 -0.022 0.000 0.979 20 G CA 0.375 45.466 45.100 -0.015 0.000 0.650 20 G HN 0.754 nan 8.290 nan 0.000 0.529 21 S N -1.178 114.504 115.700 -0.030 0.000 2.739 21 S HA 0.802 5.271 4.470 -0.002 0.000 0.306 21 S C -0.061 174.506 174.600 -0.054 0.000 1.115 21 S CA 0.087 58.263 58.200 -0.039 0.000 0.985 21 S CB 2.126 65.302 63.200 -0.040 0.000 1.133 21 S HN 0.487 nan 8.310 nan 0.000 0.541 22 T N 1.372 115.889 114.554 -0.062 0.000 2.869 22 T HA 0.634 4.983 4.350 -0.002 0.000 0.295 22 T C 0.132 174.761 174.700 -0.118 0.000 0.987 22 T CA 0.002 62.052 62.100 -0.082 0.000 1.109 22 T CB 0.387 69.211 68.868 -0.073 0.000 0.932 22 T HN 0.933 nan 8.240 nan 0.000 0.518 23 A N 3.057 125.780 122.820 -0.161 0.000 2.288 23 A HA 0.881 5.200 4.320 -0.002 0.000 0.328 23 A C -0.284 177.125 177.584 -0.291 0.000 1.123 23 A CA -0.616 51.265 52.037 -0.261 0.000 0.861 23 A CB 1.288 20.094 19.000 -0.323 0.000 1.272 23 A HN 0.738 nan 8.150 nan 0.000 0.490 24 T N 0.594 114.894 114.554 -0.424 0.000 3.767 24 T HA 0.395 4.744 4.350 -0.002 0.000 0.360 24 T C -1.389 173.089 174.700 -0.371 0.000 1.181 24 T CA -0.117 61.800 62.100 -0.304 0.000 1.110 24 T CB 0.135 68.910 68.868 -0.155 0.000 1.201 24 T HN 0.391 nan 8.240 nan 0.000 0.474 25 F N 2.013 121.946 119.950 -0.028 0.000 2.436 25 F HA 0.646 5.172 4.527 -0.002 0.000 0.340 25 F C 0.642 176.586 175.800 0.240 0.000 1.113 25 F CA -0.689 57.385 58.000 0.124 0.000 1.022 25 F CB 1.590 40.734 39.000 0.241 0.000 1.128 25 F HN 0.498 nan 8.300 nan 0.000 0.466 26 E N 2.447 122.921 120.200 0.457 0.000 2.293 26 E HA 0.809 5.158 4.350 -0.002 0.000 0.270 26 E C -1.786 175.063 176.600 0.415 0.000 0.879 26 E CA -0.851 55.781 56.400 0.388 0.000 0.756 26 E CB 1.980 31.834 29.700 0.256 0.000 1.208 26 E HN 0.703 nan 8.360 nan 0.000 0.428 27 A N 3.190 126.264 122.820 0.423 0.000 2.515 27 A HA 0.610 4.929 4.320 -0.002 0.000 0.298 27 A C -1.779 176.062 177.584 0.428 0.000 1.059 27 A CA -0.750 51.557 52.037 0.451 0.000 0.698 27 A CB 1.096 20.392 19.000 0.493 0.000 1.289 27 A HN 0.716 nan 8.150 nan 0.000 0.404 28 H N 0.629 119.808 119.070 0.181 0.000 2.488 28 H HA 0.714 5.269 4.556 -0.002 0.000 0.322 28 H C -0.413 174.953 175.328 0.063 0.000 1.078 28 H CA -0.328 55.773 56.048 0.088 0.000 1.260 28 H CB 0.891 30.693 29.762 0.067 0.000 1.425 28 H HN 0.534 nan 8.280 nan 0.000 0.471 29 I N 1.255 121.852 120.570 0.044 0.000 2.892 29 I HA 0.462 4.631 4.170 -0.002 0.000 0.306 29 I C -0.111 175.981 176.117 -0.041 0.000 1.078 29 I CA -0.608 60.636 61.300 -0.093 0.000 1.032 29 I CB 2.259 40.151 38.000 -0.181 0.000 1.229 29 I HN 0.502 nan 8.210 nan 0.000 0.435 30 S N 1.005 116.672 115.700 -0.055 0.000 2.851 30 S HA 0.984 5.453 4.470 -0.002 0.000 0.317 30 S C -0.418 174.180 174.600 -0.004 0.000 1.144 30 S CA -0.623 57.576 58.200 -0.003 0.000 0.862 30 S CB 2.141 65.355 63.200 0.023 0.000 1.259 30 S HN 1.171 nan 8.310 nan 0.000 0.564 31 G N -0.046 108.781 108.800 0.044 0.000 2.402 31 G HA2 0.317 4.276 3.960 -0.002 0.000 0.666 31 G HA3 0.317 4.276 3.960 -0.002 0.000 0.666 31 G C -1.776 173.196 174.900 0.119 0.000 1.402 31 G CA -0.970 44.167 45.100 0.061 0.000 0.920 31 G HN 0.707 nan 8.290 nan 0.000 0.651 32 F N 2.339 122.287 119.950 -0.003 0.000 2.630 32 F HA 0.600 5.127 4.527 -0.002 0.000 0.325 32 F C -2.369 173.429 175.800 -0.003 0.000 1.184 32 F CA -1.827 56.174 58.000 0.002 0.000 1.011 32 F CB 2.795 41.797 39.000 0.003 0.000 1.268 32 F HN 0.437 nan 8.300 nan 0.000 0.480 33 P HA 0.081 nan 4.420 nan 0.000 0.269 33 P C -0.756 176.382 177.300 -0.270 0.000 1.215 33 P CA -0.186 62.708 63.100 -0.344 0.000 0.780 33 P CB 0.495 32.103 31.700 -0.153 0.000 0.898 34 V N 0.948 120.638 119.914 -0.374 0.000 2.839 34 V HA -0.069 4.050 4.120 -0.002 0.000 0.296 34 V C -2.045 173.975 176.094 -0.123 0.000 1.239 34 V CA -0.785 61.419 62.300 -0.161 0.000 1.349 34 V CB -1.392 30.372 31.823 -0.098 0.000 0.852 34 V HN 0.538 nan 8.190 nan 0.000 0.504 35 P HA 0.282 nan 4.420 nan 0.000 0.279 35 P C -0.306 176.837 177.300 -0.261 0.000 1.239 35 P CA -0.389 62.620 63.100 -0.151 0.000 0.789 35 P CB 0.523 32.138 31.700 -0.142 0.000 0.933 36 E N 1.549 121.627 120.200 -0.203 0.000 2.299 36 E HA 0.159 4.508 4.350 -0.002 0.000 0.272 36 E C -0.266 176.185 176.600 -0.248 0.000 1.043 36 E CA 0.027 56.296 56.400 -0.219 0.000 0.895 36 E CB 0.654 30.282 29.700 -0.120 0.000 1.011 36 E HN 0.131 nan 8.360 nan 0.000 0.432 37 V N 2.697 122.401 119.914 -0.351 0.000 2.628 37 V HA 0.505 4.624 4.120 -0.002 0.000 0.306 37 V C -0.409 175.595 176.094 -0.150 0.000 1.045 37 V CA -0.323 61.784 62.300 -0.323 0.000 0.905 37 V CB 2.053 33.507 31.823 -0.614 0.000 0.997 37 V HN 0.855 nan 8.190 nan 0.000 0.436 38 S N 3.203 118.849 115.700 -0.089 0.000 2.547 38 S HA 0.681 5.150 4.470 -0.002 0.000 0.270 38 S C -1.871 172.702 174.600 -0.045 0.000 1.150 38 S CA -0.912 57.277 58.200 -0.018 0.000 0.850 38 S CB 1.161 64.338 63.200 -0.038 0.000 1.118 38 S HN 0.514 nan 8.310 nan 0.000 0.461 39 W N 1.003 122.196 121.300 -0.178 0.000 2.606 39 W HA 0.797 5.456 4.660 -0.002 0.000 0.332 39 W C -1.176 175.114 176.519 -0.383 0.000 1.052 39 W CA -0.670 56.649 57.345 -0.044 0.000 1.223 39 W CB 1.152 30.633 29.460 0.034 0.000 1.383 39 W HN 0.581 nan 8.180 nan 0.000 0.524 40 F N 1.395 121.452 119.950 0.178 0.000 2.577 40 F HA 0.612 5.138 4.527 -0.002 0.000 0.318 40 F C 0.001 175.753 175.800 -0.079 0.000 1.065 40 F CA -1.717 56.306 58.000 0.038 0.000 0.929 40 F CB 1.858 40.850 39.000 -0.013 0.000 1.237 40 F HN 0.096 nan 8.300 nan 0.000 0.468 41 R N 1.102 121.581 120.500 -0.035 0.000 2.513 41 R HA 0.304 4.643 4.340 -0.002 0.000 0.301 41 R C -1.295 174.908 176.300 -0.160 0.000 0.968 41 R CA -0.533 55.358 56.100 -0.348 0.000 0.872 41 R CB 1.042 30.980 30.300 -0.603 0.000 1.177 41 R HN 0.758 nan 8.270 nan 0.000 0.444 42 D N 3.573 123.883 120.400 -0.149 0.000 2.755 42 D HA -0.211 4.428 4.640 -0.002 0.000 0.227 42 D C 0.923 177.210 176.300 -0.021 0.000 1.211 42 D CA 1.999 55.960 54.000 -0.065 0.000 0.663 42 D CB -0.930 39.837 40.800 -0.055 0.000 0.983 42 D HN 1.042 nan 8.370 nan 0.000 0.407 43 G N -0.797 108.006 108.800 0.004 0.000 2.363 43 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.238 43 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.238 43 G C 0.376 175.364 174.900 0.147 0.000 1.062 43 G CA 0.562 45.678 45.100 0.027 0.000 0.629 43 G HN 0.516 nan 8.290 nan 0.000 0.514 44 Q N -0.092 119.794 119.800 0.142 0.000 2.215 44 Q HA 0.716 5.055 4.340 -0.002 0.000 0.256 44 Q C 0.393 176.480 176.000 0.144 0.000 0.972 44 Q CA -0.449 55.453 55.803 0.166 0.000 0.889 44 Q CB 2.365 31.139 28.738 0.061 0.000 1.281 44 Q HN 0.399 nan 8.270 nan 0.000 0.456 45 V N 2.155 122.078 119.914 0.015 0.000 2.843 45 V HA 0.123 4.242 4.120 -0.002 0.000 0.305 45 V C -0.359 175.625 176.094 -0.183 0.000 1.065 45 V CA 0.292 62.398 62.300 -0.323 0.000 1.116 45 V CB 0.399 32.048 31.823 -0.291 0.000 0.968 45 V HN 0.589 nan 8.190 nan 0.000 0.487 46 I N 6.128 126.579 120.570 -0.199 0.000 2.377 46 I HA 0.521 4.690 4.170 -0.002 0.000 0.293 46 I C 0.140 176.220 176.117 -0.062 0.000 0.987 46 I CA 0.211 61.468 61.300 -0.071 0.000 1.185 46 I CB 1.766 39.774 38.000 0.013 0.000 1.341 46 I HN 0.800 nan 8.210 nan 0.000 0.455 47 S N 1.485 117.161 115.700 -0.040 0.000 2.720 47 S HA 0.301 4.770 4.470 -0.002 0.000 0.287 47 S C 0.516 175.102 174.600 -0.023 0.000 1.168 47 S CA -0.047 58.133 58.200 -0.033 0.000 0.832 47 S CB 1.485 64.665 63.200 -0.033 0.000 1.166 47 S HN 0.685 nan 8.310 nan 0.000 0.493 48 T N -1.296 113.245 114.554 -0.022 0.000 3.118 48 T HA 0.077 4.426 4.350 -0.002 0.000 0.260 48 T C 1.398 176.092 174.700 -0.011 0.000 1.139 48 T CA 1.281 63.371 62.100 -0.017 0.000 1.085 48 T CB -0.675 68.183 68.868 -0.018 0.000 0.934 48 T HN 0.408 nan 8.240 nan 0.000 0.518 49 S N 0.608 116.302 115.700 -0.011 0.000 2.425 49 S HA 0.013 4.482 4.470 -0.002 0.000 0.225 49 S C 2.138 176.735 174.600 -0.005 0.000 1.024 49 S CA 1.120 59.315 58.200 -0.008 0.000 0.951 49 S CB -0.559 62.636 63.200 -0.009 0.000 0.796 49 S HN 0.605 nan 8.310 nan 0.000 0.498 50 T N 0.618 115.168 114.554 -0.007 0.000 3.023 50 T HA 0.256 4.605 4.350 -0.002 0.000 0.266 50 T C 0.353 175.058 174.700 0.009 0.000 1.093 50 T CA 0.644 62.742 62.100 -0.002 0.000 1.129 50 T CB -0.020 68.842 68.868 -0.011 0.000 0.899 50 T HN 0.168 nan 8.240 nan 0.000 0.491 51 L N 1.678 122.906 121.223 0.009 0.000 2.392 51 L HA 0.334 4.673 4.340 -0.002 0.000 0.262 51 L C -2.724 174.151 176.870 0.008 0.000 1.498 51 L CA -1.726 53.127 54.840 0.021 0.000 0.820 51 L CB 1.578 43.663 42.059 0.044 0.000 0.990 51 L HN -0.110 nan 8.230 nan 0.000 0.520 52 P HA 0.073 nan 4.420 nan 0.000 0.259 52 P C 0.859 178.155 177.300 -0.007 0.000 1.163 52 P CA 1.673 64.772 63.100 -0.003 0.000 0.760 52 P CB 0.627 32.327 31.700 -0.001 0.000 0.762 53 G N 1.528 110.320 108.800 -0.014 0.000 2.195 53 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.224 53 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.224 53 G C 0.148 175.029 174.900 -0.031 0.000 0.990 53 G CA -0.067 45.022 45.100 -0.020 0.000 0.639 53 G HN 0.707 nan 8.290 nan 0.000 0.514 54 V N -0.758 119.136 119.914 -0.033 0.000 2.644 54 V HA 0.503 4.622 4.120 -0.002 0.000 0.305 54 V C 0.137 176.190 176.094 -0.069 0.000 1.053 54 V CA 0.332 62.598 62.300 -0.058 0.000 1.186 54 V CB 0.901 32.686 31.823 -0.063 0.000 0.895 54 V HN 0.417 nan 8.190 nan 0.000 0.490 55 Q N 5.027 124.774 119.800 -0.088 0.000 2.368 55 Q HA 0.666 5.005 4.340 -0.002 0.000 0.263 55 Q C -0.733 175.196 176.000 -0.118 0.000 1.009 55 Q CA -0.200 55.556 55.803 -0.079 0.000 0.818 55 Q CB 2.055 30.758 28.738 -0.059 0.000 1.239 55 Q HN 0.828 nan 8.270 nan 0.000 0.464 56 I N 2.104 122.611 120.570 -0.105 0.000 2.378 56 I HA 0.428 4.597 4.170 -0.002 0.000 0.291 56 I C -0.231 175.893 176.117 0.012 0.000 0.992 56 I CA -0.669 60.556 61.300 -0.125 0.000 1.154 56 I CB 1.685 39.586 38.000 -0.165 0.000 1.315 56 I HN 0.539 nan 8.210 nan 0.000 0.448 57 S N 5.814 121.560 115.700 0.077 0.000 2.538 57 S HA 0.653 5.122 4.470 -0.002 0.000 0.288 57 S C -1.072 173.677 174.600 0.250 0.000 1.108 57 S CA -0.650 57.626 58.200 0.127 0.000 0.971 57 S CB 2.108 65.341 63.200 0.056 0.000 1.041 57 S HN 0.478 nan 8.310 nan 0.000 0.483 58 F N 3.182 123.183 119.950 0.084 0.000 2.610 58 F HA 0.666 5.192 4.527 -0.002 0.000 0.355 58 F C -0.347 175.470 175.800 0.028 0.000 1.140 58 F CA 0.243 58.291 58.000 0.079 0.000 1.037 58 F CB 1.285 40.340 39.000 0.092 0.000 1.287 58 F HN 1.030 nan 8.300 nan 0.000 0.457 59 S N 3.446 118.954 115.700 -0.320 0.000 2.567 59 S HA 0.420 4.889 4.470 -0.002 0.000 0.270 59 S C -0.560 173.850 174.600 -0.317 0.000 1.152 59 S CA -0.487 57.554 58.200 -0.265 0.000 0.835 59 S CB 1.661 64.818 63.200 -0.071 0.000 1.115 59 S HN 0.602 nan 8.310 nan 0.000 0.459 60 D N 0.496 120.756 120.400 -0.233 0.000 3.077 60 D HA -0.119 4.520 4.640 -0.002 0.000 0.217 60 D C 1.146 177.299 176.300 -0.245 0.000 1.162 60 D CA 3.310 57.199 54.000 -0.186 0.000 0.943 60 D CB -1.332 39.388 40.800 -0.133 0.000 1.122 60 D HN 1.895 nan 8.370 nan 0.000 0.413 61 G N -1.259 107.297 108.800 -0.408 0.000 2.349 61 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.213 61 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.213 61 G C 0.364 174.955 174.900 -0.515 0.000 1.044 61 G CA 0.091 44.949 45.100 -0.403 0.000 0.633 61 G HN 0.426 nan 8.290 nan 0.000 0.506 62 R N 1.216 121.423 120.500 -0.489 0.000 2.491 62 R HA 0.553 4.892 4.340 -0.002 0.000 0.283 62 R C 0.026 176.152 176.300 -0.290 0.000 1.072 62 R CA 0.656 56.505 56.100 -0.417 0.000 1.048 62 R CB 1.108 31.193 30.300 -0.357 0.000 0.983 62 R HN 0.683 nan 8.270 nan 0.000 0.450 63 A N 4.577 127.389 122.820 -0.013 0.000 2.709 63 A HA 0.257 4.576 4.320 -0.002 0.000 0.332 63 A C -0.373 177.524 177.584 0.521 0.000 1.241 63 A CA -0.757 51.461 52.037 0.302 0.000 0.782 63 A CB 0.415 19.714 19.000 0.499 0.000 1.109 63 A HN 0.567 nan 8.150 nan 0.000 0.472 64 K N 0.902 121.503 120.400 0.336 0.000 2.118 64 K HA 0.631 4.950 4.320 -0.002 0.000 0.264 64 K C -1.033 175.571 176.600 0.007 0.000 1.000 64 K CA -0.434 55.988 56.287 0.225 0.000 0.929 64 K CB 2.026 34.574 32.500 0.080 0.000 1.021 64 K HN 0.620 nan 8.250 nan 0.000 0.463 65 L N 0.741 121.811 121.223 -0.255 0.000 2.476 65 L HA 0.359 4.698 4.340 -0.002 0.000 0.269 65 L C -1.301 175.415 176.870 -0.257 0.000 0.965 65 L CA -0.183 54.330 54.840 -0.545 0.000 0.845 65 L CB 2.271 43.512 42.059 -1.363 0.000 1.259 65 L HN 0.494 nan 8.230 nan 0.000 0.403 66 T N 5.873 120.309 114.554 -0.197 0.000 2.829 66 T HA 0.575 4.924 4.350 -0.002 0.000 0.280 66 T C -0.319 174.305 174.700 -0.126 0.000 0.999 66 T CA -0.218 61.796 62.100 -0.143 0.000 0.983 66 T CB 1.378 70.185 68.868 -0.101 0.000 0.968 66 T HN 0.406 nan 8.240 nan 0.000 0.446 67 I N 5.821 126.318 120.570 -0.122 0.000 2.337 67 I HA 0.241 4.410 4.170 -0.002 0.000 0.285 67 I C -1.403 174.670 176.117 -0.073 0.000 1.041 67 I CA -2.503 58.747 61.300 -0.083 0.000 1.199 67 I CB 1.871 39.825 38.000 -0.076 0.000 1.370 67 I HN 0.393 nan 8.210 nan 0.000 0.470 68 P HA -0.211 nan 4.420 nan 0.000 0.214 68 P C 0.311 177.586 177.300 -0.042 0.000 1.172 68 P CA 1.371 64.443 63.100 -0.046 0.000 0.925 68 P CB 0.272 31.951 31.700 -0.035 0.000 0.793 69 A N -0.567 122.233 122.820 -0.033 0.000 2.343 69 A HA 0.556 4.875 4.320 -0.002 0.000 0.316 69 A C -0.206 177.364 177.584 -0.023 0.000 1.104 69 A CA -0.639 51.381 52.037 -0.028 0.000 0.768 69 A CB 1.538 20.527 19.000 -0.019 0.000 1.213 69 A HN 0.002 nan 8.150 nan 0.000 0.456 70 V N 0.294 120.193 119.914 -0.026 0.000 2.973 70 V HA 0.941 5.060 4.120 -0.002 0.000 0.314 70 V C 0.253 176.348 176.094 0.001 0.000 1.066 70 V CA 0.048 62.339 62.300 -0.015 0.000 1.021 70 V CB 1.223 33.026 31.823 -0.032 0.000 1.076 70 V HN 1.285 nan 8.190 nan 0.000 0.462 71 T N -1.177 113.388 114.554 0.019 0.000 2.906 71 T HA 0.507 4.856 4.350 -0.002 0.000 0.295 71 T C 0.411 175.132 174.700 0.035 0.000 1.075 71 T CA -0.612 61.502 62.100 0.023 0.000 1.005 71 T CB 1.948 70.832 68.868 0.027 0.000 1.136 71 T HN 0.621 nan 8.240 nan 0.000 0.498 72 K N 1.055 121.473 120.400 0.031 0.000 2.173 72 K HA -0.036 4.283 4.320 -0.002 0.000 0.207 72 K C 2.341 178.972 176.600 0.052 0.000 1.046 72 K CA 1.897 58.206 56.287 0.038 0.000 0.929 72 K CB -0.906 31.611 32.500 0.029 0.000 0.720 72 K HN 0.760 nan 8.250 nan 0.000 0.453 73 A N 0.890 123.739 122.820 0.049 0.000 1.933 73 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 73 A C 1.644 179.278 177.584 0.084 0.000 1.175 73 A CA 1.815 53.885 52.037 0.055 0.000 0.628 73 A CB -0.578 18.448 19.000 0.044 0.000 0.814 73 A HN 0.352 nan 8.150 nan 0.000 0.444 74 N N 0.759 119.521 118.700 0.104 0.000 2.519 74 N HA -0.040 4.699 4.740 -0.002 0.000 0.186 74 N C 0.425 176.091 175.510 0.260 0.000 1.062 74 N CA 0.532 53.689 53.050 0.178 0.000 0.910 74 N CB -0.518 38.057 38.487 0.148 0.000 0.958 74 N HN 0.299 nan 8.380 nan 0.000 0.445 75 S N -0.286 115.521 115.700 0.179 0.000 2.549 75 S HA 0.457 4.926 4.470 -0.002 0.000 0.286 75 S C 0.754 175.490 174.600 0.227 0.000 1.314 75 S CA 0.265 58.583 58.200 0.197 0.000 1.062 75 S CB 0.460 63.731 63.200 0.118 0.000 0.865 75 S HN 0.579 nan 8.310 nan 0.000 0.498 76 G N 3.027 112.015 108.800 0.314 0.000 2.359 76 G HA2 0.237 4.196 3.960 -0.002 0.000 0.293 76 G HA3 0.237 4.196 3.960 -0.002 0.000 0.293 76 G C -1.774 173.317 174.900 0.318 0.000 1.300 76 G CA -1.206 44.023 45.100 0.214 0.000 0.888 76 G HN 0.778 nan 8.290 nan 0.000 0.541 77 R N -0.798 119.790 120.500 0.145 0.000 2.357 77 R HA 0.681 5.020 4.340 -0.002 0.000 0.296 77 R C -1.282 175.042 176.300 0.039 0.000 1.052 77 R CA -0.498 55.696 56.100 0.156 0.000 0.988 77 R CB 0.841 31.178 30.300 0.061 0.000 1.025 77 R HN 0.403 nan 8.270 nan 0.000 0.469 78 Y N 0.541 120.769 120.300 -0.120 0.000 2.409 78 Y HA 0.411 4.960 4.550 -0.002 0.000 0.339 78 Y C -0.109 175.710 175.900 -0.135 0.000 1.033 78 Y CA -0.721 57.308 58.100 -0.119 0.000 1.094 78 Y CB 2.533 40.782 38.460 -0.352 0.000 1.210 78 Y HN 0.660 nan 8.280 nan 0.000 0.456 79 S N 3.178 118.946 115.700 0.114 0.000 2.513 79 S HA 0.591 5.060 4.470 -0.002 0.000 0.299 79 S C -1.696 172.893 174.600 -0.019 0.000 1.087 79 S CA -0.679 57.526 58.200 0.010 0.000 1.012 79 S CB 1.863 65.051 63.200 -0.021 0.000 1.044 79 S HN 0.444 nan 8.310 nan 0.000 0.485 80 L N 2.900 123.974 121.223 -0.248 0.000 2.305 80 L HA 0.569 4.908 4.340 -0.002 0.000 0.284 80 L C -0.483 176.357 176.870 -0.050 0.000 1.013 80 L CA -0.237 54.331 54.840 -0.454 0.000 0.819 80 L CB 0.924 42.560 42.059 -0.705 0.000 1.227 80 L HN 0.627 nan 8.230 nan 0.000 0.417 81 K N 4.169 124.559 120.400 -0.016 0.000 2.244 81 K HA 0.836 5.155 4.320 -0.002 0.000 0.260 81 K C -1.383 175.205 176.600 -0.020 0.000 0.951 81 K CA -0.561 55.751 56.287 0.041 0.000 0.826 81 K CB 1.537 34.064 32.500 0.044 0.000 1.108 81 K HN 0.765 nan 8.250 nan 0.000 0.433 82 A N 3.089 125.882 122.820 -0.045 0.000 2.319 82 A HA 0.534 4.853 4.320 -0.002 0.000 0.310 82 A C -0.965 176.562 177.584 -0.095 0.000 1.152 82 A CA -0.559 51.397 52.037 -0.136 0.000 0.783 82 A CB 1.352 20.196 19.000 -0.260 0.000 1.184 82 A HN 0.643 nan 8.150 nan 0.000 0.474 83 T N 2.604 117.103 114.554 -0.091 0.000 2.893 83 T HA 0.728 5.077 4.350 -0.002 0.000 0.291 83 T C -0.315 174.346 174.700 -0.065 0.000 1.028 83 T CA -0.655 61.408 62.100 -0.060 0.000 0.995 83 T CB 1.580 70.423 68.868 -0.041 0.000 1.051 83 T HN 1.001 nan 8.240 nan 0.000 0.470 84 N N -0.285 118.390 118.700 -0.042 0.000 3.364 84 N HA 0.381 5.120 4.740 -0.002 0.000 0.294 84 N C 1.343 176.847 175.510 -0.010 0.000 1.562 84 N CA -0.327 52.704 53.050 -0.031 0.000 0.862 84 N CB -0.042 38.426 38.487 -0.032 0.000 1.691 84 N HN 0.544 nan 8.380 nan 0.000 0.572 85 G N -0.418 108.385 108.800 0.004 0.000 2.469 85 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.220 85 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.220 85 G C 0.730 175.639 174.900 0.014 0.000 1.136 85 G CA 1.391 46.499 45.100 0.014 0.000 0.759 85 G HN 0.537 nan 8.290 nan 0.000 0.562 86 S N -0.452 115.260 115.700 0.019 0.000 2.524 86 S HA 0.469 4.938 4.470 -0.002 0.000 0.216 86 S C 0.984 175.589 174.600 0.009 0.000 0.987 86 S CA 0.552 58.763 58.200 0.019 0.000 0.909 86 S CB 0.474 63.692 63.200 0.030 0.000 0.781 86 S HN 0.976 nan 8.310 nan 0.000 0.521 87 G N 0.239 109.040 108.800 0.002 0.000 2.441 87 G HA2 0.325 4.284 3.960 -0.002 0.000 0.222 87 G HA3 0.325 4.284 3.960 -0.002 0.000 0.222 87 G C -1.915 172.978 174.900 -0.012 0.000 1.254 87 G CA -0.678 44.420 45.100 -0.003 0.000 0.959 87 G HN 0.159 nan 8.290 nan 0.000 0.474 88 Q N -0.887 118.907 119.800 -0.009 0.000 2.472 88 Q HA 0.638 4.977 4.340 -0.002 0.000 0.281 88 Q C -1.592 174.415 176.000 0.012 0.000 0.997 88 Q CA -0.392 55.403 55.803 -0.013 0.000 0.828 88 Q CB 2.249 30.977 28.738 -0.017 0.000 1.443 88 Q HN 1.791 nan 8.270 nan 0.000 0.390 89 A N 1.244 124.085 122.820 0.035 0.000 2.486 89 A HA 0.851 5.170 4.320 -0.002 0.000 0.300 89 A C -1.352 176.402 177.584 0.284 0.000 1.048 89 A CA -0.417 51.717 52.037 0.161 0.000 0.696 89 A CB 2.285 21.379 19.000 0.157 0.000 1.278 89 A HN 0.519 nan 8.150 nan 0.000 0.405 90 T N 1.053 115.760 114.554 0.256 0.000 2.921 90 T HA 0.629 4.978 4.350 -0.002 0.000 0.297 90 T C -0.643 173.957 174.700 -0.166 0.000 1.013 90 T CA -0.438 61.715 62.100 0.089 0.000 0.990 90 T CB 1.593 70.430 68.868 -0.053 0.000 1.023 90 T HN 0.735 nan 8.240 nan 0.000 0.447 91 S N 1.877 117.330 115.700 -0.413 0.000 2.605 91 S HA 0.683 5.152 4.470 -0.002 0.000 0.308 91 S C -0.599 173.798 174.600 -0.338 0.000 1.113 91 S CA -0.471 57.353 58.200 -0.626 0.000 1.049 91 S CB 0.766 63.158 63.200 -1.348 0.000 1.001 91 S HN 0.684 nan 8.310 nan 0.000 0.480 92 T N 3.624 118.038 114.554 -0.234 0.000 2.855 92 T HA 0.860 5.209 4.350 -0.002 0.000 0.281 92 T C -0.415 174.216 174.700 -0.114 0.000 1.007 92 T CA -0.457 61.552 62.100 -0.151 0.000 1.009 92 T CB 1.588 70.393 68.868 -0.106 0.000 0.983 92 T HN 0.838 nan 8.240 nan 0.000 0.455 93 A N 2.251 125.010 122.820 -0.102 0.000 2.593 93 A HA 0.759 5.078 4.320 -0.002 0.000 0.290 93 A C -1.312 176.312 177.584 0.067 0.000 1.126 93 A CA -0.982 51.049 52.037 -0.010 0.000 0.695 93 A CB 1.322 20.349 19.000 0.045 0.000 1.290 93 A HN 0.743 nan 8.150 nan 0.000 0.414 94 E N 0.110 120.426 120.200 0.193 0.000 2.191 94 E HA 0.453 4.802 4.350 -0.002 0.000 0.278 94 E C -1.425 175.428 176.600 0.421 0.000 0.972 94 E CA -0.816 55.742 56.400 0.264 0.000 0.804 94 E CB 2.281 32.083 29.700 0.170 0.000 1.110 94 E HN 0.429 nan 8.360 nan 0.000 0.394 95 L N 3.984 125.481 121.223 0.457 0.000 2.264 95 L HA 0.326 4.665 4.340 -0.002 0.000 0.289 95 L C -1.458 175.516 176.870 0.174 0.000 1.044 95 L CA -0.207 54.797 54.840 0.275 0.000 0.807 95 L CB 0.466 42.612 42.059 0.146 0.000 1.192 95 L HN 0.465 nan 8.230 nan 0.000 0.425 96 L N 6.440 127.716 121.223 0.089 0.000 2.294 96 L HA 0.533 4.872 4.340 -0.002 0.000 0.283 96 L C -0.769 176.121 176.870 0.033 0.000 1.015 96 L CA -0.756 54.124 54.840 0.067 0.000 0.831 96 L CB 1.723 43.815 42.059 0.055 0.000 1.217 96 L HN 0.314 nan 8.230 nan 0.000 0.420 97 V N 3.354 123.292 119.914 0.040 0.000 2.370 97 V HA 0.398 4.517 4.120 -0.002 0.000 0.279 97 V C 0.041 176.146 176.094 0.018 0.000 1.029 97 V CA -0.891 61.422 62.300 0.021 0.000 0.870 97 V CB 1.204 33.044 31.823 0.027 0.000 0.984 97 V HN 0.502 nan 8.190 nan 0.000 0.451 98 K N 3.592 123.996 120.400 0.007 0.000 2.211 98 K HA 0.684 5.003 4.320 -0.002 0.000 0.275 98 K C 0.212 176.815 176.600 0.004 0.000 1.024 98 K CA -0.239 56.052 56.287 0.007 0.000 0.887 98 K CB 1.867 34.368 32.500 0.002 0.000 1.084 98 K HN 0.785 nan 8.250 nan 0.000 0.463 99 A N 2.787 125.611 122.820 0.007 0.000 2.445 99 A HA 0.105 4.424 4.320 -0.002 0.000 0.242 99 A C 0.192 177.778 177.584 0.003 0.000 1.075 99 A CA -0.297 51.743 52.037 0.006 0.000 0.777 99 A CB -0.125 18.880 19.000 0.008 0.000 1.013 99 A HN 0.739 nan 8.150 nan 0.000 0.493 100 E N 0.690 120.891 120.200 0.001 0.000 2.289 100 E HA 0.500 4.849 4.350 -0.002 0.000 0.278 100 E C -0.205 176.396 176.600 0.001 0.000 1.032 100 E CA -0.091 56.309 56.400 -0.000 0.000 0.854 100 E CB 0.762 30.460 29.700 -0.002 0.000 1.046 100 E HN 0.654 nan 8.360 nan 0.000 0.409 101 T N -0.591 113.963 114.554 0.000 0.000 2.868 101 T HA 0.725 5.074 4.350 -0.002 0.000 0.306 101 T C -1.151 173.548 174.700 -0.000 0.000 1.224 101 T CA -0.593 61.508 62.100 0.001 0.000 1.012 101 T CB 1.772 70.642 68.868 0.002 0.000 1.221 101 T HN 0.919 nan 8.240 nan 0.000 0.499 102 A N 2.625 125.444 122.820 -0.002 0.000 2.518 102 A HA 0.744 5.063 4.320 -0.002 0.000 0.295 102 A C -3.220 174.361 177.584 -0.005 0.000 1.052 102 A CA -1.332 50.704 52.037 -0.002 0.000 0.824 102 A CB 1.043 20.041 19.000 -0.003 0.000 1.325 102 A HN 0.710 nan 8.150 nan 0.000 0.394 103 P HA 0.255 nan 4.420 nan 0.000 0.269 103 P C -2.631 174.659 177.300 -0.015 0.000 1.217 103 P CA -0.769 62.328 63.100 -0.004 0.000 0.783 103 P CB -0.555 31.149 31.700 0.006 0.000 0.898 104 P HA 0.053 nan 4.420 nan 0.000 0.262 104 P C -0.111 177.154 177.300 -0.059 0.000 1.182 104 P CA 0.695 63.747 63.100 -0.079 0.000 0.761 104 P CB 0.108 31.757 31.700 -0.085 0.000 0.795 105 N N 2.552 121.187 118.700 -0.108 0.000 2.296 105 N HA 0.315 5.054 4.740 -0.002 0.000 0.294 105 N C -1.179 174.266 175.510 -0.108 0.000 1.033 105 N CA -0.601 52.432 53.050 -0.028 0.000 0.839 105 N CB 0.747 39.235 38.487 0.001 0.000 1.395 105 N HN 0.081 nan 8.380 nan 0.000 0.479 106 F N 3.497 123.446 119.950 -0.001 0.000 2.377 106 F HA 0.201 4.727 4.527 -0.001 0.000 0.360 106 F C 1.459 177.268 175.800 0.015 0.000 1.147 106 F CA -0.489 57.513 58.000 0.004 0.000 1.170 106 F CB 0.972 39.967 39.000 -0.008 0.000 1.339 106 F HN 0.333 nan 8.300 nan 0.000 0.552 107 V N 1.645 121.626 119.914 0.110 0.000 2.626 107 V HA -0.169 3.950 4.120 -0.002 0.000 0.252 107 V C 0.743 176.904 176.094 0.111 0.000 1.067 107 V CA 1.363 63.716 62.300 0.089 0.000 1.081 107 V CB -0.558 31.296 31.823 0.052 0.000 0.686 107 V HN 0.705 nan 8.190 nan 0.000 0.468 108 Q N -0.049 119.845 119.800 0.156 0.000 2.274 108 Q HA 0.448 4.787 4.340 -0.002 0.000 0.268 108 Q C -0.645 175.491 176.000 0.227 0.000 1.015 108 Q CA -0.628 55.266 55.803 0.153 0.000 0.775 108 Q CB 1.761 30.573 28.738 0.122 0.000 1.256 108 Q HN 0.353 nan 8.270 nan 0.000 0.442 109 R N 1.916 122.506 120.500 0.150 0.000 2.500 109 R HA 0.358 4.697 4.340 -0.002 0.000 0.277 109 R C -0.509 175.830 176.300 0.066 0.000 1.026 109 R CA -0.563 55.583 56.100 0.077 0.000 1.058 109 R CB 0.688 30.975 30.300 -0.022 0.000 1.078 109 R HN 0.535 nan 8.270 nan 0.000 0.509 110 L N 2.746 123.988 121.223 0.032 0.000 2.573 110 L HA -0.096 4.243 4.340 -0.002 0.000 0.290 110 L C -0.194 176.695 176.870 0.031 0.000 1.247 110 L CA 1.374 56.245 54.840 0.051 0.000 0.876 110 L CB 0.191 42.273 42.059 0.038 0.000 1.123 110 L HN 0.482 nan 8.230 nan 0.000 0.505 111 Q N 1.968 121.795 119.800 0.046 0.000 2.375 111 Q HA 0.452 4.791 4.340 -0.002 0.000 0.271 111 Q C -0.467 175.558 176.000 0.040 0.000 1.074 111 Q CA -0.694 55.129 55.803 0.034 0.000 0.808 111 Q CB 1.886 30.641 28.738 0.029 0.000 1.327 111 Q HN 0.726 nan 8.270 nan 0.000 0.441 112 S N 1.990 117.714 115.700 0.039 0.000 2.593 112 S HA 0.733 5.202 4.470 -0.002 0.000 0.269 112 S C 0.406 175.027 174.600 0.035 0.000 1.334 112 S CA -0.529 57.700 58.200 0.048 0.000 1.015 112 S CB 0.568 63.799 63.200 0.051 0.000 0.912 112 S HN 0.642 nan 8.310 nan 0.000 0.541 113 M N -0.909 118.714 119.600 0.037 0.000 2.534 113 M HA 0.514 4.993 4.480 -0.002 0.000 0.280 113 M C -1.764 174.552 176.300 0.027 0.000 1.217 113 M CA -0.754 54.560 55.300 0.024 0.000 0.893 113 M CB 1.941 34.547 32.600 0.011 0.000 1.730 113 M HN 0.433 nan 8.290 nan 0.000 0.483 114 T N 2.590 117.156 114.554 0.019 0.000 2.758 114 T HA 0.667 5.016 4.350 -0.002 0.000 0.285 114 T C -0.277 174.428 174.700 0.009 0.000 0.981 114 T CA -0.627 61.484 62.100 0.019 0.000 0.965 114 T CB 1.371 70.249 68.868 0.017 0.000 0.927 114 T HN 0.745 nan 8.240 nan 0.000 0.448 115 V N 1.419 121.338 119.914 0.008 0.000 2.962 115 V HA 0.701 4.820 4.120 -0.002 0.000 0.313 115 V C -0.486 175.605 176.094 -0.006 0.000 1.099 115 V CA -1.587 60.711 62.300 -0.004 0.000 0.971 115 V CB 1.850 33.665 31.823 -0.014 0.000 1.028 115 V HN 0.772 nan 8.190 nan 0.000 0.430 116 R N 1.798 122.289 120.500 -0.015 0.000 2.490 116 R HA 0.321 4.660 4.340 -0.002 0.000 0.280 116 R C 0.097 176.375 176.300 -0.037 0.000 1.077 116 R CA -0.451 55.636 56.100 -0.022 0.000 1.065 116 R CB 0.764 31.049 30.300 -0.025 0.000 1.003 116 R HN 0.937 nan 8.270 nan 0.000 0.470 117 Q N 0.846 120.619 119.800 -0.044 0.000 2.304 117 Q HA -0.074 4.265 4.340 -0.002 0.000 0.315 117 Q C 0.664 176.598 176.000 -0.110 0.000 1.075 117 Q CA 1.530 57.283 55.803 -0.083 0.000 0.988 117 Q CB 0.242 28.926 28.738 -0.090 0.000 1.146 117 Q HN 0.889 nan 8.270 nan 0.000 0.383 118 G N 2.490 111.199 108.800 -0.151 0.000 2.254 118 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.225 118 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.225 118 G C 0.003 174.851 174.900 -0.087 0.000 1.003 118 G CA 0.060 45.077 45.100 -0.139 0.000 0.622 118 G HN 0.684 nan 8.290 nan 0.000 0.507 119 S N 1.250 116.909 115.700 -0.068 0.000 2.572 119 S HA 0.415 4.884 4.470 -0.002 0.000 0.279 119 S C 0.420 174.985 174.600 -0.058 0.000 1.341 119 S CA 0.121 58.289 58.200 -0.053 0.000 1.043 119 S CB 1.465 64.639 63.200 -0.044 0.000 0.887 119 S HN 0.687 nan 8.310 nan 0.000 0.516 120 Q N 1.819 121.585 119.800 -0.056 0.000 2.314 120 Q HA 0.357 4.696 4.340 -0.002 0.000 0.258 120 Q C -1.424 174.529 176.000 -0.078 0.000 0.954 120 Q CA -0.225 55.536 55.803 -0.070 0.000 0.890 120 Q CB 0.595 29.297 28.738 -0.061 0.000 1.210 120 Q HN 0.456 nan 8.270 nan 0.000 0.410 121 V N 5.078 124.926 119.914 -0.110 0.000 2.540 121 V HA 0.494 4.613 4.120 -0.002 0.000 0.302 121 V C -0.510 175.506 176.094 -0.130 0.000 1.035 121 V CA -0.719 61.513 62.300 -0.115 0.000 0.873 121 V CB 1.840 33.578 31.823 -0.141 0.000 0.992 121 V HN 0.798 nan 8.190 nan 0.000 0.428 122 R N 4.967 125.413 120.500 -0.091 0.000 2.360 122 R HA 0.598 4.937 4.340 -0.002 0.000 0.318 122 R C -1.307 174.967 176.300 -0.043 0.000 0.950 122 R CA -0.591 55.463 56.100 -0.077 0.000 0.837 122 R CB 1.738 32.010 30.300 -0.047 0.000 1.165 122 R HN 0.584 nan 8.270 nan 0.000 0.458 123 L N 5.260 126.458 121.223 -0.043 0.000 2.297 123 L HA 0.271 4.610 4.340 -0.002 0.000 0.277 123 L C 0.100 177.081 176.870 0.186 0.000 1.040 123 L CA -0.444 54.425 54.840 0.049 0.000 0.867 123 L CB 0.779 42.855 42.059 0.028 0.000 1.244 123 L HN 0.468 nan 8.230 nan 0.000 0.433 124 Q N 3.142 123.046 119.800 0.173 0.000 2.337 124 Q HA 0.702 5.041 4.340 -0.002 0.000 0.266 124 Q C -0.717 175.430 176.000 0.245 0.000 1.023 124 Q CA -0.887 55.058 55.803 0.237 0.000 0.829 124 Q CB 2.914 31.741 28.738 0.148 0.000 1.306 124 Q HN 0.350 nan 8.270 nan 0.000 0.449 125 V N -0.245 119.858 119.914 0.315 0.000 2.881 125 V HA 0.710 4.830 4.120 -0.002 0.000 0.316 125 V C -0.654 175.590 176.094 0.250 0.000 1.070 125 V CA -1.178 61.291 62.300 0.281 0.000 0.976 125 V CB 1.798 33.817 31.823 0.328 0.000 1.038 125 V HN 0.852 nan 8.190 nan 0.000 0.446 126 R N 1.613 122.225 120.500 0.188 0.000 2.343 126 R HA 0.796 5.135 4.340 -0.002 0.000 0.320 126 R C -1.570 174.751 176.300 0.035 0.000 0.956 126 R CA -0.329 55.848 56.100 0.129 0.000 0.836 126 R CB 1.824 32.180 30.300 0.093 0.000 1.151 126 R HN 0.779 nan 8.270 nan 0.000 0.450 127 V N 3.631 123.563 119.914 0.030 0.000 2.531 127 V HA 0.411 4.530 4.120 -0.002 0.000 0.301 127 V C 0.041 176.105 176.094 -0.049 0.000 1.034 127 V CA -0.684 61.520 62.300 -0.161 0.000 0.865 127 V CB 1.953 33.550 31.823 -0.377 0.000 0.995 127 V HN 0.961 nan 8.190 nan 0.000 0.424 128 T N 0.789 115.291 114.554 -0.085 0.000 2.937 128 T HA 0.952 5.301 4.350 -0.002 0.000 0.283 128 T C 0.025 174.691 174.700 -0.057 0.000 1.012 128 T CA -0.454 61.623 62.100 -0.039 0.000 0.997 128 T CB 2.034 70.889 68.868 -0.021 0.000 1.136 128 T HN 1.722 nan 8.240 nan 0.000 0.551 129 G N 0.307 109.091 108.800 -0.028 0.000 2.158 129 G HA2 0.380 4.339 3.960 -0.002 0.000 0.238 129 G HA3 0.380 4.339 3.960 -0.002 0.000 0.238 129 G C -1.400 173.494 174.900 -0.010 0.000 1.723 129 G CA -1.069 44.016 45.100 -0.026 0.000 0.911 129 G HN 0.883 nan 8.290 nan 0.000 0.741 130 I N 3.422 123.988 120.570 -0.006 0.000 2.355 130 I HA 0.349 4.518 4.170 -0.002 0.000 0.288 130 I C -1.968 174.149 176.117 -0.001 0.000 0.999 130 I CA -2.366 58.934 61.300 -0.001 0.000 1.163 130 I CB 2.466 40.466 38.000 -0.000 0.000 1.316 130 I HN 0.202 nan 8.210 nan 0.000 0.454 131 P HA 0.015 nan 4.420 nan 0.000 0.271 131 P C -0.388 176.915 177.300 0.005 0.000 1.238 131 P CA -0.234 62.869 63.100 0.005 0.000 0.794 131 P CB 0.153 31.857 31.700 0.007 0.000 0.959 132 T N 2.681 117.244 114.554 0.014 0.000 2.831 132 T HA 0.129 4.478 4.350 -0.002 0.000 0.291 132 T C -2.050 172.658 174.700 0.013 0.000 0.981 132 T CA -0.494 61.621 62.100 0.024 0.000 1.174 132 T CB -0.983 67.912 68.868 0.046 0.000 0.929 132 T HN 0.334 nan 8.240 nan 0.000 0.532 133 P HA 0.188 nan 4.420 nan 0.000 0.271 133 P C -0.458 176.817 177.300 -0.041 0.000 1.218 133 P CA -0.570 62.503 63.100 -0.045 0.000 0.780 133 P CB 0.394 32.029 31.700 -0.109 0.000 0.901 134 V N 3.689 123.582 119.914 -0.035 0.000 2.470 134 V HA 0.152 4.271 4.120 -0.002 0.000 0.276 134 V C 0.737 176.773 176.094 -0.097 0.000 1.040 134 V CA -0.065 62.216 62.300 -0.032 0.000 1.008 134 V CB 0.725 32.548 31.823 -0.001 0.000 0.990 134 V HN 0.425 nan 8.190 nan 0.000 0.477 135 V N 4.458 124.265 119.914 -0.179 0.000 2.667 135 V HA 0.798 4.917 4.120 -0.002 0.000 0.308 135 V C -0.509 175.514 176.094 -0.120 0.000 1.048 135 V CA -0.736 61.403 62.300 -0.269 0.000 0.928 135 V CB 1.933 33.345 31.823 -0.685 0.000 1.004 135 V HN 0.861 nan 8.190 nan 0.000 0.444 136 K N 4.080 124.427 120.400 -0.087 0.000 2.468 136 K HA 0.628 4.947 4.320 -0.002 0.000 0.252 136 K C -1.670 174.862 176.600 -0.113 0.000 0.932 136 K CA -0.284 55.969 56.287 -0.055 0.000 0.794 136 K CB 2.234 34.698 32.500 -0.061 0.000 1.241 136 K HN 0.677 nan 8.250 nan 0.000 0.428 137 F N 2.034 121.891 119.950 -0.156 0.000 2.399 137 F HA 0.448 4.974 4.527 -0.002 0.000 0.334 137 F C -0.333 175.310 175.800 -0.261 0.000 1.097 137 F CA -0.078 57.903 58.000 -0.032 0.000 1.076 137 F CB 0.840 39.883 39.000 0.072 0.000 1.162 137 F HN 0.356 nan 8.300 nan 0.000 0.495 138 Y N 1.215 121.669 120.300 0.255 0.000 2.512 138 Y HA 0.562 5.111 4.550 -0.001 0.000 0.348 138 Y C -0.324 175.622 175.900 0.077 0.000 0.990 138 Y CA -1.177 56.998 58.100 0.125 0.000 1.033 138 Y CB 2.118 40.600 38.460 0.037 0.000 1.259 138 Y HN 0.401 nan 8.280 nan 0.000 0.461 139 R N 1.969 122.516 120.500 0.079 0.000 2.513 139 R HA 0.267 4.606 4.340 -0.002 0.000 0.301 139 R C -1.139 175.050 176.300 -0.184 0.000 0.968 139 R CA -0.511 55.422 56.100 -0.279 0.000 0.872 139 R CB 0.930 31.017 30.300 -0.356 0.000 1.177 139 R HN 0.854 nan 8.270 nan 0.000 0.444 140 D N 3.594 123.852 120.400 -0.236 0.000 2.713 140 D HA -0.216 4.423 4.640 -0.002 0.000 0.231 140 D C 0.836 177.101 176.300 -0.058 0.000 1.173 140 D CA 1.993 55.919 54.000 -0.125 0.000 0.628 140 D CB -0.930 39.803 40.800 -0.112 0.000 1.033 140 D HN 1.059 nan 8.370 nan 0.000 0.419 141 G N -1.791 106.996 108.800 -0.022 0.000 2.179 141 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.260 141 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.260 141 G C 0.412 175.369 174.900 0.096 0.000 0.977 141 G CA 0.675 45.768 45.100 -0.011 0.000 0.641 141 G HN 1.160 nan 8.290 nan 0.000 0.533 142 A N -0.164 122.735 122.820 0.131 0.000 2.325 142 A HA 0.759 5.078 4.320 -0.002 0.000 0.333 142 A C 0.190 177.903 177.584 0.214 0.000 1.155 142 A CA 0.300 52.438 52.037 0.168 0.000 0.814 142 A CB 0.911 19.938 19.000 0.046 0.000 1.206 142 A HN 0.656 nan 8.150 nan 0.000 0.482 143 E N 1.599 121.876 120.200 0.129 0.000 2.344 143 E HA 0.257 4.606 4.350 -0.002 0.000 0.270 143 E C -0.827 175.687 176.600 -0.143 0.000 1.021 143 E CA -0.178 56.085 56.400 -0.227 0.000 0.887 143 E CB 0.264 29.819 29.700 -0.243 0.000 0.997 143 E HN 0.503 nan 8.360 nan 0.000 0.429 144 I N 5.288 125.767 120.570 -0.152 0.000 2.243 144 I HA 0.014 4.183 4.170 -0.002 0.000 0.297 144 I C 0.749 176.833 176.117 -0.055 0.000 1.161 144 I CA 0.160 61.421 61.300 -0.065 0.000 1.298 144 I CB 0.243 38.267 38.000 0.039 0.000 1.475 144 I HN 0.538 nan 8.210 nan 0.000 0.561 145 Q N 3.526 123.292 119.800 -0.058 0.000 2.414 145 Q HA 0.074 4.413 4.340 -0.002 0.000 0.286 145 Q C 0.303 176.293 176.000 -0.017 0.000 0.941 145 Q CA -0.208 55.577 55.803 -0.030 0.000 0.951 145 Q CB 0.214 28.936 28.738 -0.026 0.000 1.188 145 Q HN 0.731 nan 8.270 nan 0.000 0.418 146 S N 0.053 115.747 115.700 -0.011 0.000 3.267 146 S HA -0.174 4.295 4.470 -0.002 0.000 0.389 146 S C -0.475 174.137 174.600 0.020 0.000 0.863 146 S CA 0.445 58.659 58.200 0.024 0.000 1.354 146 S CB -0.677 62.541 63.200 0.030 0.000 1.008 146 S HN 0.495 nan 8.310 nan 0.000 0.602 147 S N 3.543 119.250 115.700 0.011 0.000 2.578 147 S HA 0.829 5.298 4.470 -0.002 0.000 0.301 147 S C 0.272 174.904 174.600 0.054 0.000 1.091 147 S CA -0.235 57.976 58.200 0.017 0.000 1.032 147 S CB 0.827 64.024 63.200 -0.006 0.000 1.064 147 S HN 1.138 nan 8.310 nan 0.000 0.508 148 L N 2.186 123.439 121.223 0.051 0.000 7.036 148 L HA -0.227 4.112 4.340 -0.002 0.000 0.055 148 L C 1.133 178.082 176.870 0.132 0.000 1.497 148 L CA 1.899 56.780 54.840 0.069 0.000 1.662 148 L CB -1.088 41.002 42.059 0.052 0.000 2.723 148 L HN 0.947 nan 8.230 nan 0.000 1.084 149 D N -0.329 120.168 120.400 0.161 0.000 2.408 149 D HA -0.104 4.535 4.640 -0.002 0.000 0.248 149 D C 0.653 176.958 176.300 0.008 0.000 1.122 149 D CA 0.586 54.638 54.000 0.086 0.000 0.964 149 D CB -0.540 40.278 40.800 0.031 0.000 0.884 149 D HN 0.260 nan 8.370 nan 0.000 0.524 150 F N 0.821 120.748 119.950 -0.037 0.000 2.739 150 F HA 0.238 4.764 4.527 -0.002 0.000 0.345 150 F C 0.320 176.071 175.800 -0.082 0.000 1.373 150 F CA -0.856 57.114 58.000 -0.051 0.000 1.160 150 F CB 0.285 39.272 39.000 -0.023 0.000 1.137 150 F HN -0.332 nan 8.300 nan 0.000 0.524 151 Q N 1.770 121.569 119.800 -0.002 0.000 2.263 151 Q HA 0.205 4.544 4.340 -0.002 0.000 0.270 151 Q C 0.066 176.011 176.000 -0.091 0.000 1.104 151 Q CA 0.410 56.193 55.803 -0.032 0.000 0.909 151 Q CB 0.894 29.607 28.738 -0.041 0.000 1.214 151 Q HN 0.502 nan 8.270 nan 0.000 0.400 152 I N 2.031 122.549 120.570 -0.087 0.000 2.342 152 I HA 0.171 4.340 4.170 -0.002 0.000 0.291 152 I C 0.596 176.685 176.117 -0.046 0.000 1.010 152 I CA -0.011 61.204 61.300 -0.141 0.000 1.308 152 I CB 1.084 39.005 38.000 -0.131 0.000 1.400 152 I HN 0.570 nan 8.210 nan 0.000 0.488 153 S N 5.796 121.475 115.700 -0.036 0.000 2.732 153 S HA 0.655 5.124 4.470 -0.002 0.000 0.293 153 S C -1.019 173.580 174.600 -0.002 0.000 1.159 153 S CA -0.726 57.468 58.200 -0.010 0.000 0.847 153 S CB 2.245 65.424 63.200 -0.036 0.000 1.169 153 S HN 0.642 nan 8.310 nan 0.000 0.501 154 Q N -0.082 119.670 119.800 -0.081 0.000 2.345 154 Q HA 0.480 4.819 4.340 -0.002 0.000 0.275 154 Q C -1.955 173.926 176.000 -0.199 0.000 1.063 154 Q CA -0.332 55.320 55.803 -0.252 0.000 0.819 154 Q CB 1.980 30.489 28.738 -0.382 0.000 1.356 154 Q HN 0.855 nan 8.270 nan 0.000 0.418 155 E N 3.063 123.128 120.200 -0.224 0.000 2.761 155 E HA 0.416 4.765 4.350 -0.002 0.000 0.266 155 E C -0.017 176.496 176.600 -0.144 0.000 1.097 155 E CA 0.365 56.681 56.400 -0.140 0.000 0.773 155 E CB 0.393 30.042 29.700 -0.084 0.000 1.453 155 E HN 0.977 nan 8.360 nan 0.000 0.388 156 G N 4.263 112.973 108.800 -0.150 0.000 2.536 156 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.280 156 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.280 156 G C 0.426 175.212 174.900 -0.190 0.000 1.152 156 G CA 0.387 45.412 45.100 -0.124 0.000 0.970 156 G HN 0.666 nan 8.290 nan 0.000 0.549 157 D N 0.415 120.749 120.400 -0.109 0.000 2.325 157 D HA 0.372 5.011 4.640 -0.002 0.000 0.225 157 D C 0.851 177.140 176.300 -0.017 0.000 1.096 157 D CA 0.142 54.115 54.000 -0.046 0.000 0.844 157 D CB 0.259 41.074 40.800 0.025 0.000 0.925 157 D HN 0.591 nan 8.370 nan 0.000 0.513 158 L N 1.315 122.465 121.223 -0.122 0.000 2.255 158 L HA 0.380 4.719 4.340 -0.002 0.000 0.289 158 L C -1.648 175.172 176.870 -0.083 0.000 1.046 158 L CA -0.824 54.008 54.840 -0.012 0.000 0.816 158 L CB 0.349 42.403 42.059 -0.009 0.000 1.197 158 L HN -0.130 nan 8.230 nan 0.000 0.427 159 Y N 3.077 123.451 120.300 0.122 0.000 2.352 159 Y HA 0.651 5.200 4.550 -0.001 0.000 0.339 159 Y C 0.364 176.426 175.900 0.270 0.000 0.992 159 Y CA -0.482 57.741 58.100 0.205 0.000 1.100 159 Y CB 2.056 40.702 38.460 0.310 0.000 1.192 159 Y HN 0.630 nan 8.280 nan 0.000 0.458 160 S N 4.219 120.067 115.700 0.248 0.000 2.571 160 S HA 0.624 5.093 4.470 -0.002 0.000 0.284 160 S C -1.714 172.762 174.600 -0.208 0.000 1.128 160 S CA -0.749 57.501 58.200 0.083 0.000 0.970 160 S CB 0.957 64.175 63.200 0.031 0.000 1.039 160 S HN 0.642 nan 8.310 nan 0.000 0.485 161 L N 4.728 125.717 121.223 -0.390 0.000 2.289 161 L HA 0.798 5.137 4.340 -0.002 0.000 0.285 161 L C -1.237 175.476 176.870 -0.263 0.000 1.049 161 L CA -0.465 54.080 54.840 -0.492 0.000 0.804 161 L CB 1.253 42.916 42.059 -0.661 0.000 1.195 161 L HN 0.779 nan 8.230 nan 0.000 0.428 162 L N 6.511 127.595 121.223 -0.233 0.000 2.313 162 L HA 0.620 4.959 4.340 -0.002 0.000 0.283 162 L C -1.028 175.658 176.870 -0.307 0.000 1.013 162 L CA -0.092 54.621 54.840 -0.211 0.000 0.816 162 L CB 1.279 43.251 42.059 -0.144 0.000 1.236 162 L HN 0.592 nan 8.230 nan 0.000 0.419 163 I N 5.610 125.965 120.570 -0.358 0.000 2.382 163 I HA 0.400 4.569 4.170 -0.002 0.000 0.285 163 I C 0.954 176.923 176.117 -0.247 0.000 1.007 163 I CA -0.439 60.574 61.300 -0.479 0.000 1.142 163 I CB 1.788 39.419 38.000 -0.615 0.000 1.289 163 I HN 0.823 nan 8.210 nan 0.000 0.453 164 A N 5.035 127.751 122.820 -0.173 0.000 1.855 164 A HA -0.004 4.315 4.320 -0.002 0.000 0.215 164 A C 0.789 178.344 177.584 -0.048 0.000 1.191 164 A CA 1.333 53.319 52.037 -0.085 0.000 0.613 164 A CB -0.044 18.928 19.000 -0.047 0.000 0.829 164 A HN 0.726 nan 8.150 nan 0.000 0.442 165 E N -1.428 118.774 120.200 0.003 0.000 2.224 165 E HA 0.599 4.948 4.350 -0.002 0.000 0.265 165 E C -0.836 175.810 176.600 0.076 0.000 0.878 165 E CA -0.224 56.186 56.400 0.016 0.000 0.759 165 E CB 1.864 31.586 29.700 0.038 0.000 1.164 165 E HN 0.459 nan 8.360 nan 0.000 0.414 166 A N 3.330 126.144 122.820 -0.011 0.000 2.366 166 A HA 0.439 4.758 4.320 -0.002 0.000 0.272 166 A C -1.205 176.394 177.584 0.025 0.000 1.135 166 A CA -0.036 52.024 52.037 0.038 0.000 0.804 166 A CB 0.094 19.084 19.000 -0.015 0.000 1.064 166 A HN 0.542 nan 8.150 nan 0.000 0.499 167 Y N 2.570 122.889 120.300 0.031 0.000 2.457 167 Y HA 0.412 4.961 4.550 -0.002 0.000 0.333 167 Y C -1.575 174.366 175.900 0.068 0.000 1.119 167 Y CA -1.911 56.222 58.100 0.055 0.000 1.143 167 Y CB 1.369 39.877 38.460 0.080 0.000 1.230 167 Y HN 0.505 nan 8.280 nan 0.000 0.469 168 P HA -0.133 nan 4.420 nan 0.000 0.217 168 P C 0.749 178.140 177.300 0.152 0.000 1.150 168 P CA 1.466 64.640 63.100 0.124 0.000 0.832 168 P CB 0.436 32.188 31.700 0.086 0.000 0.787 169 E N -0.719 119.592 120.200 0.184 0.000 2.409 169 E HA -0.128 4.221 4.350 -0.002 0.000 0.198 169 E C 1.316 178.024 176.600 0.180 0.000 1.024 169 E CA 0.734 57.223 56.400 0.149 0.000 0.861 169 E CB -0.854 28.920 29.700 0.124 0.000 0.788 169 E HN 0.263 nan 8.360 nan 0.000 0.521 170 D N 0.006 120.559 120.400 0.255 0.000 2.310 170 D HA -0.035 4.604 4.640 -0.002 0.000 0.212 170 D C 0.011 176.518 176.300 0.344 0.000 0.965 170 D CA 0.407 54.619 54.000 0.352 0.000 0.879 170 D CB -0.176 40.856 40.800 0.386 0.000 0.921 170 D HN -0.007 nan 8.370 nan 0.000 0.510 171 S N 0.107 115.948 115.700 0.234 0.000 2.552 171 S HA 0.444 4.913 4.470 -0.002 0.000 0.289 171 S C 0.755 175.465 174.600 0.184 0.000 1.304 171 S CA 0.163 58.490 58.200 0.212 0.000 1.063 171 S CB 1.377 64.656 63.200 0.132 0.000 0.848 171 S HN 0.403 nan 8.310 nan 0.000 0.499 172 G N 1.344 110.267 108.800 0.205 0.000 2.325 172 G HA2 0.431 4.390 3.960 -0.002 0.000 0.295 172 G HA3 0.431 4.390 3.960 -0.002 0.000 0.295 172 G C -1.446 173.482 174.900 0.047 0.000 1.274 172 G CA -0.875 44.252 45.100 0.044 0.000 0.857 172 G HN 0.579 nan 8.290 nan 0.000 0.499 173 T N 1.249 115.750 114.554 -0.087 0.000 2.743 173 T HA 0.575 4.924 4.350 -0.002 0.000 0.292 173 T C -1.001 173.611 174.700 -0.146 0.000 0.972 173 T CA 0.157 62.242 62.100 -0.025 0.000 0.967 173 T CB 0.440 69.295 68.868 -0.021 0.000 0.926 173 T HN 0.317 nan 8.240 nan 0.000 0.459 174 Y N 1.834 122.194 120.300 0.100 0.000 2.376 174 Y HA 0.543 5.092 4.550 -0.001 0.000 0.325 174 Y C 0.941 176.906 175.900 0.107 0.000 1.199 174 Y CA -0.624 57.563 58.100 0.145 0.000 1.206 174 Y CB 1.469 40.044 38.460 0.191 0.000 1.229 174 Y HN 0.666 nan 8.280 nan 0.000 0.480 175 S N 1.190 117.050 115.700 0.266 0.000 2.546 175 S HA 0.659 5.128 4.470 -0.002 0.000 0.272 175 S C -1.804 172.895 174.600 0.165 0.000 1.140 175 S CA -0.833 57.449 58.200 0.136 0.000 0.920 175 S CB 1.373 64.598 63.200 0.041 0.000 1.083 175 S HN 0.633 nan 8.310 nan 0.000 0.476 176 V N 2.592 122.498 119.914 -0.013 0.000 2.495 176 V HA 0.720 4.839 4.120 -0.002 0.000 0.298 176 V C -0.701 175.417 176.094 0.039 0.000 1.031 176 V CA -0.605 61.604 62.300 -0.153 0.000 0.871 176 V CB 1.561 33.090 31.823 -0.490 0.000 0.988 176 V HN 1.094 nan 8.190 nan 0.000 0.432 177 N N 4.864 123.632 118.700 0.113 0.000 2.370 177 N HA 0.817 5.556 4.740 -0.002 0.000 0.303 177 N C -0.849 174.713 175.510 0.087 0.000 1.103 177 N CA -0.015 53.130 53.050 0.157 0.000 0.848 177 N CB 2.069 40.653 38.487 0.161 0.000 1.235 177 N HN 0.980 nan 8.380 nan 0.000 0.496 178 A N 1.551 124.436 122.820 0.109 0.000 2.335 178 A HA 0.624 4.943 4.320 -0.002 0.000 0.304 178 A C -0.538 177.033 177.584 -0.023 0.000 1.118 178 A CA -0.554 51.438 52.037 -0.076 0.000 0.757 178 A CB 0.663 19.470 19.000 -0.322 0.000 1.188 178 A HN 0.714 nan 8.150 nan 0.000 0.460 179 T N 0.224 114.758 114.554 -0.034 0.000 2.896 179 T HA 0.818 5.168 4.350 -0.002 0.000 0.297 179 T C -0.547 174.142 174.700 -0.019 0.000 1.108 179 T CA -0.390 61.703 62.100 -0.012 0.000 1.004 179 T CB 1.877 70.751 68.868 0.009 0.000 1.159 179 T HN 1.322 nan 8.240 nan 0.000 0.499 180 N N -0.374 118.320 118.700 -0.010 0.000 3.526 180 N HA 0.284 5.023 4.740 -0.002 0.000 0.328 180 N C 0.992 176.503 175.510 0.000 0.000 1.601 180 N CA -0.046 53.001 53.050 -0.005 0.000 0.834 180 N CB 0.180 38.661 38.487 -0.009 0.000 1.983 180 N HN 0.614 nan 8.380 nan 0.000 0.579 181 S N -1.341 114.361 115.700 0.002 0.000 2.447 181 S HA -0.010 4.459 4.470 -0.002 0.000 0.233 181 S C 1.197 175.799 174.600 0.004 0.000 1.006 181 S CA 0.949 59.151 58.200 0.004 0.000 0.957 181 S CB -0.849 62.355 63.200 0.006 0.000 0.773 181 S HN 1.184 nan 8.310 nan 0.000 0.507 182 V N -2.286 117.630 119.914 0.003 0.000 2.727 182 V HA 0.810 4.929 4.120 -0.002 0.000 0.336 182 V C 0.095 176.192 176.094 0.004 0.000 1.228 182 V CA -0.063 62.239 62.300 0.004 0.000 1.270 182 V CB -0.259 31.566 31.823 0.004 0.000 1.486 182 V HN 0.725 nan 8.190 nan 0.000 0.638 183 G N 1.367 110.170 108.800 0.005 0.000 2.333 183 G HA2 0.378 4.337 3.960 -0.002 0.000 0.330 183 G HA3 0.378 4.337 3.960 -0.002 0.000 0.330 183 G C -1.130 173.777 174.900 0.012 0.000 1.465 183 G CA -0.583 44.522 45.100 0.009 0.000 0.996 183 G HN 0.976 nan 8.290 nan 0.000 0.655 184 R N -0.439 120.074 120.500 0.021 0.000 2.808 184 R HA 0.941 5.280 4.340 -0.002 0.000 0.272 184 R C -0.508 175.833 176.300 0.068 0.000 0.995 184 R CA -0.635 55.485 56.100 0.034 0.000 0.917 184 R CB 2.080 32.394 30.300 0.023 0.000 1.217 184 R HN 1.967 nan 8.270 nan 0.000 0.471 185 A N 0.746 123.645 122.820 0.132 0.000 2.549 185 A HA 0.710 5.029 4.320 -0.002 0.000 0.297 185 A C -1.241 176.492 177.584 0.250 0.000 1.061 185 A CA -0.724 51.449 52.037 0.226 0.000 0.690 185 A CB 2.477 21.720 19.000 0.406 0.000 1.287 185 A HN 0.637 nan 8.150 nan 0.000 0.402 186 T N 1.156 115.702 114.554 -0.013 0.000 2.921 186 T HA 0.607 4.956 4.350 -0.002 0.000 0.297 186 T C -0.677 173.764 174.700 -0.433 0.000 1.013 186 T CA -0.366 61.629 62.100 -0.175 0.000 0.990 186 T CB 1.542 70.345 68.868 -0.109 0.000 1.023 186 T HN 0.791 nan 8.240 nan 0.000 0.447 187 S N 2.434 117.779 115.700 -0.591 0.000 2.478 187 S HA 0.751 5.220 4.470 -0.002 0.000 0.312 187 S C -0.236 174.222 174.600 -0.237 0.000 1.094 187 S CA -0.579 57.295 58.200 -0.543 0.000 1.081 187 S CB 0.610 63.305 63.200 -0.841 0.000 1.007 187 S HN 0.897 nan 8.310 nan 0.000 0.475 188 T N 1.756 116.223 114.554 -0.145 0.000 2.863 188 T HA 0.885 5.234 4.350 -0.002 0.000 0.285 188 T C -0.484 174.214 174.700 -0.004 0.000 1.009 188 T CA -0.698 61.376 62.100 -0.044 0.000 0.989 188 T CB 1.561 70.405 68.868 -0.041 0.000 1.004 188 T HN 0.852 nan 8.240 nan 0.000 0.455 189 A N 2.183 125.044 122.820 0.067 0.000 2.515 189 A HA 0.779 5.098 4.320 -0.002 0.000 0.296 189 A C -0.782 176.888 177.584 0.143 0.000 1.094 189 A CA -0.982 51.107 52.037 0.087 0.000 0.718 189 A CB 1.443 20.497 19.000 0.091 0.000 1.307 189 A HN 0.890 nan 8.150 nan 0.000 0.408 190 E N 0.040 120.310 120.200 0.117 0.000 2.191 190 E HA 0.462 4.811 4.350 -0.002 0.000 0.278 190 E C -1.454 175.243 176.600 0.161 0.000 0.972 190 E CA -0.602 55.882 56.400 0.142 0.000 0.804 190 E CB 2.001 31.751 29.700 0.084 0.000 1.110 190 E HN 0.438 nan 8.360 nan 0.000 0.394 191 L N 4.546 125.912 121.223 0.238 0.000 2.313 191 L HA 0.398 4.737 4.340 -0.002 0.000 0.283 191 L C -1.714 175.249 176.870 0.156 0.000 1.013 191 L CA -0.808 54.140 54.840 0.179 0.000 0.816 191 L CB 1.226 43.395 42.059 0.184 0.000 1.236 191 L HN 0.377 nan 8.230 nan 0.000 0.419 192 L N 6.369 127.651 121.223 0.097 0.000 2.305 192 L HA 0.536 4.875 4.340 -0.002 0.000 0.284 192 L C -0.893 176.015 176.870 0.065 0.000 1.013 192 L CA -0.321 54.568 54.840 0.081 0.000 0.819 192 L CB 1.738 43.831 42.059 0.057 0.000 1.227 192 L HN 0.398 nan 8.230 nan 0.000 0.417 193 V N 5.502 125.461 119.914 0.075 0.000 2.353 193 V HA 0.316 4.435 4.120 -0.002 0.000 0.264 193 V C 0.246 176.363 176.094 0.037 0.000 1.049 193 V CA -0.608 61.724 62.300 0.053 0.000 0.896 193 V CB 0.563 32.431 31.823 0.074 0.000 1.025 193 V HN 0.696 nan 8.190 nan 0.000 0.475 194 Q N 3.509 123.321 119.800 0.020 0.000 2.307 194 Q HA 0.367 4.706 4.340 -0.002 0.000 0.259 194 Q C 0.974 176.975 176.000 0.002 0.000 0.998 194 Q CA -0.051 55.760 55.803 0.013 0.000 0.923 194 Q CB 1.519 30.262 28.738 0.008 0.000 1.196 194 Q HN 0.914 nan 8.270 nan 0.000 0.416 195 G N 2.921 111.723 108.800 0.005 0.000 2.518 195 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.284 195 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.284 195 G C 0.121 175.012 174.900 -0.015 0.000 1.362 195 G CA -0.079 45.017 45.100 -0.007 0.000 1.065 195 G HN 0.678 nan 8.290 nan 0.000 0.561 196 E N -2.052 118.136 120.200 -0.020 0.000 4.050 196 E HA 0.401 4.750 4.350 -0.002 0.000 0.283 196 E C -0.032 176.561 176.600 -0.011 0.000 0.811 196 E CA -0.531 55.857 56.400 -0.019 0.000 1.609 196 E CB 0.291 29.974 29.700 -0.029 0.000 2.009 196 E HN 0.449 nan 8.360 nan 0.000 0.442 197 T N 0.000 114.547 114.554 -0.012 0.000 3.816 197 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 197 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 197 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 197 T HN 0.000 nan 8.240 nan 0.000 0.658