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 3guc_1_A DATA FIRST_RESID 69 DATA SEQUENCE EKIRTFAVAI VGVGGVGSVT AEMLTRCGIG KLLLFDYDKV EXXXXXXXXF DATA SEQUENCE QPHQAGLSKV QAAEHTLRNI NPDVLFEVHN YNITTVENFQ HFMDRISNGG DATA SEQUENCE LEEGKPVDLV LSCVDNFEAR MTINTACNEL GQTWMESGVS ENAVSGHIQL DATA SEQUENCE IIPGESACFA CAPPLVVAXX XXXXXXXREG VCAASLPTTM GVVAGILVQN DATA SEQUENCE VLKFLLNFGT VSFYLGYNAM QDFFPTMSMK PNPQCDDRNC RKQQEEYKKK DATA SEQUENCE VAALXXQEVI Q 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 69 E HA 0.000 nan 4.350 nan 0.000 0.291 69 E C 0.000 176.589 176.600 -0.019 0.000 1.382 69 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 69 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 70 K N 0.993 121.391 120.400 -0.002 0.000 2.152 70 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 70 K C 2.050 178.660 176.600 0.017 0.000 1.048 70 K CA 1.400 57.679 56.287 -0.012 0.000 0.933 70 K CB -0.254 32.287 32.500 0.068 0.000 0.721 70 K HN 0.402 nan 8.250 nan 0.000 0.447 71 I N 1.131 121.782 120.570 0.136 0.000 2.614 71 I HA -0.240 3.929 4.170 -0.001 0.000 0.258 71 I C 1.636 177.833 176.117 0.134 0.000 1.189 71 I CA 0.974 62.430 61.300 0.260 0.000 1.462 71 I CB -0.079 38.032 38.000 0.184 0.000 1.092 71 I HN 0.217 nan 8.210 nan 0.000 0.442 72 R N 0.116 120.619 120.500 0.004 0.000 2.241 72 R HA -0.102 4.237 4.340 -0.001 0.000 0.224 72 R C 1.725 177.952 176.300 -0.122 0.000 1.101 72 R CA 1.591 57.664 56.100 -0.045 0.000 0.995 72 R CB -0.723 29.545 30.300 -0.054 0.000 0.870 72 R HN 0.498 nan 8.270 nan 0.000 0.463 73 T N -2.552 111.832 114.554 -0.283 0.000 3.188 73 T HA 0.195 4.544 4.350 -0.001 0.000 0.250 73 T C 0.328 174.698 174.700 -0.549 0.000 1.077 73 T CA -0.188 61.638 62.100 -0.457 0.000 0.967 73 T CB -0.202 68.297 68.868 -0.614 0.000 1.006 73 T HN -0.099 nan 8.240 nan 0.000 0.552 74 F N 0.963 120.908 119.950 -0.009 0.000 2.561 74 F HA 0.734 5.260 4.527 -0.002 0.000 0.321 74 F C 0.213 176.011 175.800 -0.004 0.000 1.065 74 F CA -1.567 56.436 58.000 0.004 0.000 0.934 74 F CB 1.842 40.855 39.000 0.022 0.000 1.215 74 F HN 0.078 nan 8.300 nan 0.000 0.471 75 A N 1.768 124.729 122.820 0.235 0.000 2.342 75 A HA 0.842 5.161 4.320 -0.001 0.000 0.323 75 A C -1.468 176.192 177.584 0.127 0.000 1.125 75 A CA -0.668 51.444 52.037 0.125 0.000 0.785 75 A CB 1.316 20.369 19.000 0.087 0.000 1.221 75 A HN 0.536 nan 8.150 nan 0.000 0.463 76 V N 1.459 121.429 119.914 0.094 0.000 2.588 76 V HA 0.692 4.811 4.120 -0.001 0.000 0.304 76 V C 0.287 176.453 176.094 0.120 0.000 1.042 76 V CA -0.390 61.968 62.300 0.096 0.000 0.877 76 V CB 1.709 33.578 31.823 0.077 0.000 0.996 76 V HN 1.255 nan 8.190 nan 0.000 0.425 77 A N 6.097 129.008 122.820 0.152 0.000 2.292 77 A HA 0.878 5.197 4.320 -0.001 0.000 0.319 77 A C -0.656 177.072 177.584 0.240 0.000 1.206 77 A CA -0.422 51.767 52.037 0.253 0.000 0.835 77 A CB 0.457 19.636 19.000 0.298 0.000 1.164 77 A HN 0.766 nan 8.150 nan 0.000 0.505 78 I N 3.194 123.939 120.570 0.292 0.000 2.410 78 I HA 0.285 4.454 4.170 -0.001 0.000 0.286 78 I C -0.835 175.463 176.117 0.303 0.000 1.009 78 I CA -0.762 60.675 61.300 0.229 0.000 1.111 78 I CB 1.964 40.063 38.000 0.165 0.000 1.262 78 I HN 0.295 nan 8.210 nan 0.000 0.443 79 V N 5.167 125.213 119.914 0.220 0.000 2.350 79 V HA 0.738 4.857 4.120 -0.001 0.000 0.276 79 V C 0.502 176.671 176.094 0.124 0.000 1.028 79 V CA -0.491 61.914 62.300 0.175 0.000 0.860 79 V CB 0.744 32.567 31.823 0.000 0.000 0.990 79 V HN 1.061 nan 8.190 nan 0.000 0.453 80 G N 3.487 112.376 108.800 0.147 0.000 3.383 80 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.685 80 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.685 80 G C -0.596 174.376 174.900 0.120 0.000 1.104 80 G CA -0.437 44.736 45.100 0.122 0.000 0.957 80 G HN 0.745 nan 8.290 nan 0.000 0.461 81 V N 3.469 123.465 119.914 0.136 0.000 2.993 81 V HA 0.495 4.614 4.120 -0.001 0.000 0.377 81 V C 1.721 177.930 176.094 0.192 0.000 1.318 81 V CA 0.961 63.351 62.300 0.150 0.000 1.312 81 V CB -0.095 31.840 31.823 0.186 0.000 1.342 81 V HN 1.141 nan 8.190 nan 0.000 0.544 82 G N 0.301 109.186 108.800 0.143 0.000 2.735 82 G HA2 0.387 4.346 3.960 -0.001 0.000 0.192 82 G HA3 0.387 4.346 3.960 -0.001 0.000 0.192 82 G C 1.282 176.232 174.900 0.084 0.000 1.547 82 G CA 0.421 45.612 45.100 0.152 0.000 1.080 82 G HN 0.408 nan 8.290 nan 0.000 0.569 83 G N -0.967 107.872 108.800 0.066 0.000 2.639 83 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 83 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 83 G C 1.754 176.656 174.900 0.003 0.000 1.267 83 G CA 2.166 47.284 45.100 0.029 0.000 0.801 83 G HN 0.924 nan 8.290 nan 0.000 0.592 84 V N 1.349 121.269 119.914 0.011 0.000 2.548 84 V HA 0.114 4.233 4.120 -0.001 0.000 0.249 84 V C 2.780 178.872 176.094 -0.004 0.000 1.055 84 V CA 2.459 64.757 62.300 -0.004 0.000 1.065 84 V CB -0.766 31.050 31.823 -0.013 0.000 0.681 84 V HN 0.419 nan 8.190 nan 0.000 0.462 85 G N 0.279 109.089 108.800 0.015 0.000 2.446 85 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 85 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 85 G C 1.851 176.753 174.900 0.003 0.000 1.168 85 G CA 1.536 46.654 45.100 0.029 0.000 0.771 85 G HN 0.745 nan 8.290 nan 0.000 0.551 86 S N 0.448 116.122 115.700 -0.044 0.000 2.355 86 S HA -0.107 4.362 4.470 -0.001 0.000 0.222 86 S C 2.316 176.851 174.600 -0.108 0.000 1.031 86 S CA 1.416 59.534 58.200 -0.137 0.000 0.993 86 S CB -0.663 62.309 63.200 -0.381 0.000 0.859 86 S HN 0.133 nan 8.310 nan 0.000 0.453 87 V N 2.506 122.370 119.914 -0.084 0.000 2.287 87 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 87 V C 2.881 178.956 176.094 -0.032 0.000 1.053 87 V CA 2.373 64.638 62.300 -0.058 0.000 1.027 87 V CB -1.743 30.055 31.823 -0.043 0.000 0.646 87 V HN 0.587 nan 8.190 nan 0.000 0.447 88 T N 0.389 114.932 114.554 -0.019 0.000 2.708 88 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 88 T C 2.093 176.802 174.700 0.016 0.000 1.037 88 T CA 1.687 63.785 62.100 -0.003 0.000 1.146 88 T CB -0.476 68.394 68.868 0.003 0.000 0.865 88 T HN 0.588 nan 8.240 nan 0.000 0.435 89 A N 1.280 124.114 122.820 0.024 0.000 1.902 89 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 89 A C 2.221 179.841 177.584 0.059 0.000 1.181 89 A CA 1.952 54.025 52.037 0.060 0.000 0.623 89 A CB -0.640 18.406 19.000 0.075 0.000 0.818 89 A HN 0.606 nan 8.150 nan 0.000 0.443 90 E N -0.648 119.563 120.200 0.018 0.000 2.051 90 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 90 E C 2.086 178.699 176.600 0.020 0.000 0.991 90 E CA 1.475 57.883 56.400 0.013 0.000 0.799 90 E CB -0.194 29.488 29.700 -0.030 0.000 0.748 90 E HN 0.684 nan 8.360 nan 0.000 0.449 91 M N -0.000 119.606 119.600 0.010 0.000 2.117 91 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 91 M C 2.189 178.503 176.300 0.023 0.000 1.065 91 M CA 0.885 56.191 55.300 0.011 0.000 1.114 91 M CB -0.139 32.463 32.600 0.002 0.000 1.361 91 M HN 0.175 nan 8.290 nan 0.000 0.408 92 L N -0.029 121.212 121.223 0.029 0.000 2.093 92 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 92 L C 2.522 179.412 176.870 0.032 0.000 1.085 92 L CA 1.862 56.722 54.840 0.033 0.000 0.755 92 L CB -1.439 40.641 42.059 0.035 0.000 0.904 92 L HN 0.285 nan 8.230 nan 0.000 0.435 93 T N -0.924 113.660 114.554 0.050 0.000 2.746 93 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 93 T C 2.034 176.763 174.700 0.048 0.000 1.039 93 T CA 1.093 63.233 62.100 0.066 0.000 1.142 93 T CB -0.057 68.908 68.868 0.161 0.000 0.866 93 T HN 0.287 nan 8.240 nan 0.000 0.444 94 R N 0.179 120.702 120.500 0.040 0.000 2.115 94 R HA -0.004 4.335 4.340 -0.001 0.000 0.230 94 R C 2.571 178.884 176.300 0.022 0.000 1.111 94 R CA 1.029 57.145 56.100 0.027 0.000 0.976 94 R CB -0.638 29.672 30.300 0.018 0.000 0.870 94 R HN 0.376 nan 8.270 nan 0.000 0.445 95 C N -0.339 118.976 119.300 0.025 0.000 2.437 95 C HA 0.086 4.545 4.460 -0.001 0.000 0.283 95 C C 1.510 176.516 174.990 0.026 0.000 1.424 95 C CA 0.784 59.818 59.018 0.027 0.000 1.782 95 C CB -0.924 26.840 27.740 0.039 0.000 1.833 95 C HN 0.815 nan 8.230 nan 0.000 0.532 96 G N 0.626 109.437 108.800 0.018 0.000 2.204 96 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 96 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 96 G C -0.065 174.839 174.900 0.006 0.000 1.062 96 G CA 0.036 45.140 45.100 0.006 0.000 0.798 96 G HN 0.443 nan 8.290 nan 0.000 0.496 97 I N 1.127 121.702 120.570 0.009 0.000 2.880 97 I HA 0.423 4.592 4.170 -0.001 0.000 0.296 97 I C 1.775 177.872 176.117 -0.034 0.000 1.220 97 I CA 1.235 62.548 61.300 0.021 0.000 1.435 97 I CB 0.744 38.752 38.000 0.014 0.000 1.339 97 I HN 0.228 nan 8.210 nan 0.000 0.583 98 G N 6.122 114.915 108.800 -0.011 0.000 2.421 98 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 98 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 98 G C 0.505 175.336 174.900 -0.114 0.000 1.171 98 G CA 0.641 45.706 45.100 -0.058 0.000 0.775 98 G HN 0.610 nan 8.290 nan 0.000 0.543 99 K N -0.992 119.345 120.400 -0.105 0.000 2.523 99 K HA 0.530 4.849 4.320 -0.001 0.000 0.257 99 K C -2.127 174.382 176.600 -0.152 0.000 0.932 99 K CA -0.857 55.329 56.287 -0.169 0.000 0.812 99 K CB 1.761 34.211 32.500 -0.084 0.000 1.326 99 K HN -0.034 nan 8.250 nan 0.000 0.433 100 L N 4.196 125.265 121.223 -0.258 0.000 2.356 100 L HA 0.489 4.829 4.340 -0.001 0.000 0.277 100 L C -1.263 175.601 176.870 -0.010 0.000 0.996 100 L CA -0.643 54.139 54.840 -0.097 0.000 0.822 100 L CB 1.385 43.401 42.059 -0.073 0.000 1.256 100 L HN 0.573 nan 8.230 nan 0.000 0.413 101 L N 4.908 126.171 121.223 0.066 0.000 2.282 101 L HA 0.553 4.892 4.340 -0.001 0.000 0.288 101 L C -0.727 176.184 176.870 0.068 0.000 1.033 101 L CA -0.234 54.633 54.840 0.046 0.000 0.807 101 L CB 1.278 43.440 42.059 0.172 0.000 1.209 101 L HN 0.247 nan 8.230 nan 0.000 0.423 102 L N 4.375 125.533 121.223 -0.108 0.000 2.333 102 L HA 0.576 4.915 4.340 -0.001 0.000 0.280 102 L C -0.857 175.878 176.870 -0.225 0.000 1.004 102 L CA -0.251 54.579 54.840 -0.018 0.000 0.820 102 L CB 1.126 43.197 42.059 0.020 0.000 1.247 102 L HN 0.250 nan 8.230 nan 0.000 0.416 103 F N 2.138 122.141 119.950 0.089 0.000 2.507 103 F HA 0.673 5.199 4.527 -0.001 0.000 0.325 103 F C 0.223 176.040 175.800 0.029 0.000 1.116 103 F CA -0.571 57.450 58.000 0.035 0.000 0.930 103 F CB 2.010 41.038 39.000 0.047 0.000 1.146 103 F HN 0.387 nan 8.300 nan 0.000 0.447 104 D N 0.833 121.339 120.400 0.178 0.000 2.710 104 D HA 0.151 4.791 4.640 -0.001 0.000 0.276 104 D C -1.068 175.354 176.300 0.204 0.000 1.267 104 D CA -0.290 53.816 54.000 0.178 0.000 0.772 104 D CB 1.798 42.662 40.800 0.106 0.000 1.299 104 D HN 0.539 nan 8.370 nan 0.000 0.421 105 Y N -0.390 119.924 120.300 0.025 0.000 2.610 105 Y HA 0.316 4.866 4.550 -0.001 0.000 0.254 105 Y C -0.127 175.778 175.900 0.008 0.000 1.110 105 Y CA -0.482 57.634 58.100 0.026 0.000 1.238 105 Y CB 0.352 38.847 38.460 0.058 0.000 1.322 105 Y HN 0.137 nan 8.280 nan 0.000 0.547 106 D N 1.683 121.803 120.400 -0.465 0.000 2.616 106 D HA 0.571 5.210 4.640 -0.001 0.000 0.260 106 D C -0.631 175.533 176.300 -0.227 0.000 1.158 106 D CA -0.296 53.476 54.000 -0.381 0.000 1.085 106 D CB 1.449 41.966 40.800 -0.473 0.000 1.222 106 D HN 0.289 nan 8.370 nan 0.000 0.626 107 K N -0.475 119.799 120.400 -0.210 0.000 2.238 107 K HA 0.591 4.910 4.320 -0.001 0.000 0.239 107 K C -0.068 176.374 176.600 -0.263 0.000 0.987 107 K CA -0.753 55.409 56.287 -0.208 0.000 0.857 107 K CB 0.672 33.077 32.500 -0.157 0.000 1.154 107 K HN 0.402 nan 8.250 nan 0.000 0.439 108 V N 1.844 121.559 119.914 -0.332 0.000 2.493 108 V HA 0.499 4.618 4.120 -0.001 0.000 0.292 108 V C 0.836 176.787 176.094 -0.239 0.000 1.016 108 V CA 0.734 62.794 62.300 -0.399 0.000 1.097 108 V CB 0.055 31.590 31.823 -0.480 0.000 0.947 108 V HN 1.097 nan 8.190 nan 0.000 0.479 119 Q N 2.251 122.202 119.800 0.252 0.000 2.330 119 Q HA 0.505 4.844 4.340 -0.001 0.000 0.269 119 Q C -2.153 173.915 176.000 0.114 0.000 1.022 119 Q CA -1.926 53.977 55.803 0.167 0.000 0.796 119 Q CB 2.465 31.323 28.738 0.201 0.000 1.271 119 Q HN 0.140 nan 8.270 nan 0.000 0.450 120 P HA -0.258 nan 4.420 nan 0.000 0.218 120 P C 0.461 177.788 177.300 0.046 0.000 1.147 120 P CA 1.422 64.557 63.100 0.059 0.000 0.827 120 P CB 0.060 31.799 31.700 0.065 0.000 0.778 121 H N -0.849 118.216 119.070 -0.010 0.000 2.551 121 H HA 0.095 4.651 4.556 -0.001 0.000 0.266 121 H C 0.927 176.224 175.328 -0.052 0.000 0.977 121 H CA 0.625 56.656 56.048 -0.029 0.000 1.163 121 H CB -0.379 29.368 29.762 -0.025 0.000 1.381 121 H HN 0.235 nan 8.280 nan 0.000 0.581 122 Q N 0.824 120.337 119.800 -0.479 0.000 2.320 122 Q HA 0.310 4.650 4.340 -0.001 0.000 0.201 122 Q C 0.471 176.311 176.000 -0.266 0.000 0.910 122 Q CA 0.064 55.610 55.803 -0.429 0.000 0.946 122 Q CB 0.646 29.158 28.738 -0.376 0.000 1.062 122 Q HN 0.449 nan 8.270 nan 0.000 0.503 123 A N 0.834 123.542 122.820 -0.187 0.000 2.639 123 A HA 0.419 4.738 4.320 -0.001 0.000 0.295 123 A C 1.114 178.620 177.584 -0.130 0.000 1.443 123 A CA 0.807 52.756 52.037 -0.147 0.000 1.117 123 A CB -0.716 18.229 19.000 -0.091 0.000 1.098 123 A HN 0.479 nan 8.150 nan 0.000 0.552 124 G N 1.651 110.361 108.800 -0.150 0.000 3.006 124 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.195 124 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.195 124 G C 0.190 175.012 174.900 -0.131 0.000 1.034 124 G CA -0.238 44.790 45.100 -0.121 0.000 0.807 124 G HN 0.595 nan 8.290 nan 0.000 0.469 125 L N 2.877 124.003 121.223 -0.162 0.000 2.461 125 L HA 0.448 4.788 4.340 -0.001 0.000 0.272 125 L C 1.685 178.452 176.870 -0.172 0.000 1.197 125 L CA 0.278 55.023 54.840 -0.159 0.000 0.836 125 L CB 1.022 42.970 42.059 -0.185 0.000 1.105 125 L HN 0.547 nan 8.230 nan 0.000 0.477 126 S N 2.019 117.639 115.700 -0.134 0.000 2.563 126 S HA -0.016 4.453 4.470 -0.001 0.000 0.284 126 S C 0.929 175.429 174.600 -0.167 0.000 1.331 126 S CA -0.283 57.839 58.200 -0.130 0.000 1.047 126 S CB 0.671 63.820 63.200 -0.086 0.000 0.859 126 S HN 0.650 nan 8.310 nan 0.000 0.514 127 K N 1.056 121.346 120.400 -0.183 0.000 2.103 127 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 127 K C 2.046 178.630 176.600 -0.027 0.000 1.048 127 K CA 1.714 57.885 56.287 -0.193 0.000 0.930 127 K CB -0.697 31.723 32.500 -0.132 0.000 0.716 127 K HN 0.735 nan 8.250 nan 0.000 0.444 128 V N 0.053 119.948 119.914 -0.031 0.000 2.453 128 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 128 V C 2.349 178.418 176.094 -0.041 0.000 1.048 128 V CA 1.671 63.960 62.300 -0.018 0.000 1.049 128 V CB -0.869 30.915 31.823 -0.064 0.000 0.672 128 V HN 0.369 nan 8.190 nan 0.000 0.457 129 Q N 1.508 121.268 119.800 -0.066 0.000 2.187 129 Q HA 0.011 4.350 4.340 -0.001 0.000 0.199 129 Q C 2.207 178.180 176.000 -0.044 0.000 0.957 129 Q CA 1.707 57.467 55.803 -0.070 0.000 0.857 129 Q CB -0.522 28.169 28.738 -0.078 0.000 0.929 129 Q HN 0.597 nan 8.270 nan 0.000 0.453 130 A N 1.961 124.756 122.820 -0.041 0.000 1.883 130 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 130 A C 2.472 180.140 177.584 0.141 0.000 1.186 130 A CA 2.043 54.086 52.037 0.008 0.000 0.624 130 A CB -1.045 17.906 19.000 -0.082 0.000 0.822 130 A HN 0.576 nan 8.150 nan 0.000 0.444 131 A N -0.507 122.436 122.820 0.206 0.000 1.902 131 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 131 A C 2.052 179.587 177.584 -0.081 0.000 1.181 131 A CA 1.848 53.966 52.037 0.135 0.000 0.623 131 A CB -0.606 18.481 19.000 0.146 0.000 0.818 131 A HN 0.689 nan 8.150 nan 0.000 0.443 132 E N -1.011 119.094 120.200 -0.157 0.000 2.085 132 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 132 E C 2.011 178.385 176.600 -0.377 0.000 0.994 132 E CA 1.358 57.504 56.400 -0.423 0.000 0.801 132 E CB -0.365 29.162 29.700 -0.288 0.000 0.743 132 E HN 0.809 nan 8.360 nan 0.000 0.453 133 H N -0.077 118.860 119.070 -0.222 0.000 2.293 133 H HA -0.094 4.461 4.556 -0.003 0.000 0.300 133 H C 1.895 177.146 175.328 -0.129 0.000 1.082 133 H CA 2.107 58.066 56.048 -0.148 0.000 1.308 133 H CB -0.086 29.631 29.762 -0.076 0.000 1.375 133 H HN 0.191 nan 8.280 nan 0.000 0.495 134 T N 1.953 116.493 114.554 -0.024 0.000 2.652 134 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 134 T C 2.472 177.088 174.700 -0.140 0.000 1.039 134 T CA 1.614 63.684 62.100 -0.050 0.000 1.153 134 T CB -0.432 68.445 68.868 0.015 0.000 0.863 134 T HN 0.230 nan 8.240 nan 0.000 0.428 135 L N 0.269 121.371 121.223 -0.202 0.000 2.046 135 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 135 L C 2.864 179.653 176.870 -0.135 0.000 1.077 135 L CA 1.349 56.096 54.840 -0.155 0.000 0.747 135 L CB -0.538 41.425 42.059 -0.160 0.000 0.896 135 L HN 0.135 nan 8.230 nan 0.000 0.432 136 R N 0.571 120.844 120.500 -0.378 0.000 2.096 136 R HA -0.197 4.142 4.340 -0.001 0.000 0.240 136 R C 2.122 178.363 176.300 -0.099 0.000 1.139 136 R CA 2.036 58.038 56.100 -0.164 0.000 0.952 136 R CB -0.151 29.999 30.300 -0.250 0.000 0.854 136 R HN 0.326 nan 8.270 nan 0.000 0.436 137 N N 0.107 118.693 118.700 -0.191 0.000 2.205 137 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 137 N C 1.571 177.043 175.510 -0.063 0.000 1.015 137 N CA 1.378 54.340 53.050 -0.146 0.000 0.862 137 N CB -0.069 38.298 38.487 -0.200 0.000 0.986 137 N HN 0.315 nan 8.380 nan 0.000 0.429 138 I N -0.839 119.707 120.570 -0.040 0.000 2.277 138 I HA -0.105 4.064 4.170 -0.001 0.000 0.243 138 I C 0.291 176.423 176.117 0.025 0.000 1.094 138 I CA 0.719 62.018 61.300 -0.002 0.000 1.393 138 I CB 0.042 38.048 38.000 0.009 0.000 1.078 138 I HN 0.095 nan 8.210 nan 0.000 0.417 139 N N 0.399 119.138 118.700 0.064 0.000 2.653 139 N HA 0.165 4.904 4.740 -0.001 0.000 0.261 139 N C -2.111 173.468 175.510 0.115 0.000 1.216 139 N CA -1.720 51.376 53.050 0.076 0.000 0.784 139 N CB 1.259 39.791 38.487 0.076 0.000 1.327 139 N HN -0.162 nan 8.380 nan 0.000 0.539 140 P HA -0.056 nan 4.420 nan 0.000 0.221 140 P C 0.226 177.572 177.300 0.076 0.000 1.145 140 P CA 0.950 64.096 63.100 0.075 0.000 0.795 140 P CB 0.588 32.305 31.700 0.029 0.000 0.775 141 D N -0.149 120.278 120.400 0.045 0.000 2.317 141 D HA -0.028 4.612 4.640 -0.001 0.000 0.211 141 D C 0.900 177.186 176.300 -0.023 0.000 0.966 141 D CA 0.379 54.385 54.000 0.011 0.000 0.876 141 D CB 0.090 40.889 40.800 -0.002 0.000 0.927 141 D HN 0.122 nan 8.370 nan 0.000 0.519 142 V N 1.539 121.430 119.914 -0.038 0.000 2.583 142 V HA 0.160 4.279 4.120 -0.001 0.000 0.287 142 V C -0.153 175.737 176.094 -0.340 0.000 1.051 142 V CA -0.704 61.454 62.300 -0.237 0.000 1.010 142 V CB 1.403 33.014 31.823 -0.354 0.000 0.988 142 V HN -0.037 nan 8.190 nan 0.000 0.478 143 L N 6.884 127.897 121.223 -0.350 0.000 2.305 143 L HA 0.513 4.853 4.340 -0.001 0.000 0.281 143 L C -1.136 175.468 176.870 -0.443 0.000 1.085 143 L CA -0.212 54.492 54.840 -0.227 0.000 0.813 143 L CB 0.965 42.949 42.059 -0.125 0.000 1.157 143 L HN 0.722 nan 8.230 nan 0.000 0.436 144 F N 3.283 123.214 119.950 -0.032 0.000 2.482 144 F HA 0.427 4.954 4.527 -0.001 0.000 0.331 144 F C 0.153 175.902 175.800 -0.085 0.000 1.115 144 F CA -0.594 57.375 58.000 -0.051 0.000 0.955 144 F CB 1.702 40.670 39.000 -0.053 0.000 1.136 144 F HN 0.407 nan 8.300 nan 0.000 0.452 145 E N 3.346 123.568 120.200 0.037 0.000 2.224 145 E HA 0.615 4.964 4.350 -0.001 0.000 0.265 145 E C -1.750 174.686 176.600 -0.274 0.000 0.878 145 E CA -0.775 55.558 56.400 -0.111 0.000 0.759 145 E CB 2.067 31.720 29.700 -0.080 0.000 1.164 145 E HN 0.535 nan 8.360 nan 0.000 0.414 146 V N 1.487 121.134 119.914 -0.445 0.000 2.769 146 V HA 0.672 4.791 4.120 -0.001 0.000 0.312 146 V C -0.986 174.585 176.094 -0.871 0.000 1.061 146 V CA -0.638 61.353 62.300 -0.515 0.000 0.931 146 V CB 1.956 33.621 31.823 -0.263 0.000 1.010 146 V HN 0.691 nan 8.190 nan 0.000 0.433 147 H N 3.060 121.840 119.070 -0.484 0.000 2.856 147 H HA 0.451 5.007 4.556 -0.001 0.000 0.355 147 H C -1.144 173.902 175.328 -0.469 0.000 1.079 147 H CA -0.438 55.278 56.048 -0.554 0.000 1.240 147 H CB 2.213 31.446 29.762 -0.882 0.000 1.701 147 H HN 0.857 nan 8.280 nan 0.000 0.527 148 N N 3.068 121.637 118.700 -0.217 0.000 2.914 148 N HA 0.083 4.822 4.740 -0.001 0.000 0.304 148 N C -1.505 174.050 175.510 0.076 0.000 1.727 148 N CA -0.420 52.595 53.050 -0.059 0.000 0.986 148 N CB -0.115 38.361 38.487 -0.018 0.000 1.297 148 N HN 0.366 nan 8.380 nan 0.000 0.490 149 Y N -1.619 118.814 120.300 0.220 0.000 2.605 149 Y HA 0.577 5.126 4.550 -0.001 0.000 0.343 149 Y C -0.399 175.575 175.900 0.125 0.000 1.036 149 Y CA -1.887 56.321 58.100 0.178 0.000 1.065 149 Y CB 0.385 38.947 38.460 0.170 0.000 1.288 149 Y HN -0.048 nan 8.280 nan 0.000 0.481 150 N N 2.905 121.755 118.700 0.250 0.000 2.415 150 N HA 0.101 4.840 4.740 -0.001 0.000 0.246 150 N C 0.989 176.491 175.510 -0.014 0.000 1.078 150 N CA -0.330 52.661 53.050 -0.098 0.000 0.942 150 N CB 0.500 38.786 38.487 -0.333 0.000 1.140 150 N HN 0.922 nan 8.380 nan 0.000 0.501 151 I N 1.498 122.052 120.570 -0.027 0.000 3.083 151 I HA -0.102 4.067 4.170 -0.001 0.000 0.273 151 I C 0.929 176.998 176.117 -0.080 0.000 1.297 151 I CA 1.080 62.335 61.300 -0.074 0.000 1.452 151 I CB -1.036 36.712 38.000 -0.420 0.000 1.078 151 I HN 0.377 nan 8.210 nan 0.000 0.484 152 T N -1.943 112.526 114.554 -0.142 0.000 3.169 152 T HA 0.112 4.461 4.350 -0.001 0.000 0.250 152 T C 0.750 175.371 174.700 -0.131 0.000 1.111 152 T CA -0.105 61.906 62.100 -0.149 0.000 1.010 152 T CB -0.617 68.154 68.868 -0.161 0.000 0.984 152 T HN 0.258 nan 8.240 nan 0.000 0.537 153 T N 1.492 115.989 114.554 -0.095 0.000 2.837 153 T HA 0.405 4.754 4.350 -0.001 0.000 0.285 153 T C 1.467 176.134 174.700 -0.056 0.000 0.984 153 T CA -0.585 61.467 62.100 -0.080 0.000 1.049 153 T CB 1.674 70.502 68.868 -0.067 0.000 0.947 153 T HN -0.032 nan 8.240 nan 0.000 0.472 154 V N 3.242 123.112 119.914 -0.073 0.000 2.282 154 V HA -0.179 3.940 4.120 -0.001 0.000 0.249 154 V C 2.534 178.617 176.094 -0.018 0.000 1.057 154 V CA 2.129 64.406 62.300 -0.038 0.000 1.032 154 V CB -0.500 31.286 31.823 -0.062 0.000 0.645 154 V HN 0.956 nan 8.190 nan 0.000 0.447 155 E N 0.336 120.482 120.200 -0.091 0.000 2.058 155 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 155 E C 1.983 178.360 176.600 -0.372 0.000 0.997 155 E CA 1.717 57.998 56.400 -0.199 0.000 0.801 155 E CB -0.123 29.490 29.700 -0.145 0.000 0.746 155 E HN 0.611 nan 8.360 nan 0.000 0.450 156 N N -0.017 118.530 118.700 -0.254 0.000 2.331 156 N HA -0.116 4.624 4.740 -0.001 0.000 0.180 156 N C 1.547 176.923 175.510 -0.223 0.000 1.019 156 N CA 0.699 53.521 53.050 -0.380 0.000 0.881 156 N CB -0.455 37.850 38.487 -0.302 0.000 0.972 156 N HN 0.240 nan 8.380 nan 0.000 0.435 157 F N 2.316 122.146 119.950 -0.199 0.000 2.171 157 F HA -0.173 4.354 4.527 -0.001 0.000 0.300 157 F C 2.163 177.932 175.800 -0.052 0.000 1.090 157 F CA 1.180 59.140 58.000 -0.067 0.000 1.293 157 F CB 0.150 39.100 39.000 -0.083 0.000 1.013 157 F HN -0.088 nan 8.300 nan 0.000 0.486 158 Q N 0.103 119.824 119.800 -0.132 0.000 2.061 158 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 158 Q C 2.214 178.080 176.000 -0.224 0.000 0.984 158 Q CA 1.893 57.555 55.803 -0.235 0.000 0.846 158 Q CB -1.180 27.407 28.738 -0.251 0.000 0.902 158 Q HN 0.550 nan 8.270 nan 0.000 0.421 159 H N -0.647 118.328 119.070 -0.158 0.000 2.319 159 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 159 H C 1.894 177.206 175.328 -0.026 0.000 1.092 159 H CA 1.207 57.176 56.048 -0.132 0.000 1.302 159 H CB -0.787 28.797 29.762 -0.295 0.000 1.373 159 H HN 0.221 nan 8.280 nan 0.000 0.497 160 F N 1.397 121.305 119.950 -0.070 0.000 2.069 160 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 160 F C 2.587 178.219 175.800 -0.279 0.000 1.113 160 F CA 1.353 59.267 58.000 -0.143 0.000 1.214 160 F CB -0.464 38.374 39.000 -0.270 0.000 0.978 160 F HN -0.015 nan 8.300 nan 0.000 0.474 161 M N -0.100 119.179 119.600 -0.535 0.000 2.149 161 M HA -0.244 4.235 4.480 -0.001 0.000 0.261 161 M C 1.981 178.079 176.300 -0.336 0.000 1.064 161 M CA 2.277 57.234 55.300 -0.572 0.000 1.102 161 M CB -0.887 31.387 32.600 -0.543 0.000 1.369 161 M HN 0.238 nan 8.290 nan 0.000 0.408 162 D N 0.233 120.518 120.400 -0.191 0.000 2.123 162 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 162 D C 2.032 178.295 176.300 -0.063 0.000 0.992 162 D CA 1.345 55.294 54.000 -0.085 0.000 0.833 162 D CB 0.205 41.005 40.800 0.000 0.000 0.954 162 D HN 0.082 nan 8.370 nan 0.000 0.455 163 R N 0.008 120.485 120.500 -0.038 0.000 2.153 163 R HA 0.024 4.363 4.340 -0.001 0.000 0.218 163 R C 2.124 178.412 176.300 -0.020 0.000 1.072 163 R CA 0.290 56.425 56.100 0.059 0.000 0.990 163 R CB -0.609 29.849 30.300 0.263 0.000 0.889 163 R HN 0.376 nan 8.270 nan 0.000 0.452 164 I N 0.919 121.351 120.570 -0.231 0.000 2.315 164 I HA -0.132 4.037 4.170 -0.001 0.000 0.248 164 I C 1.801 177.823 176.117 -0.159 0.000 1.117 164 I CA 1.285 62.420 61.300 -0.274 0.000 1.404 164 I CB -1.209 36.453 38.000 -0.562 0.000 1.071 164 I HN -0.015 nan 8.210 nan 0.000 0.419 165 S N 1.004 116.613 115.700 -0.151 0.000 2.436 165 S HA 0.014 4.483 4.470 -0.001 0.000 0.228 165 S C 1.429 176.005 174.600 -0.040 0.000 1.014 165 S CA 0.760 58.907 58.200 -0.088 0.000 0.950 165 S CB -0.008 63.139 63.200 -0.089 0.000 0.784 165 S HN 0.508 nan 8.310 nan 0.000 0.504 166 N N 0.039 118.723 118.700 -0.026 0.000 2.145 166 N HA 0.121 4.860 4.740 -0.001 0.000 0.219 166 N C 1.100 176.624 175.510 0.023 0.000 1.266 166 N CA 0.363 53.413 53.050 0.002 0.000 0.902 166 N CB 0.515 39.005 38.487 0.005 0.000 1.078 166 N HN 0.403 nan 8.380 nan 0.000 0.513 167 G N 0.577 109.399 108.800 0.037 0.000 3.327 167 G HA2 0.243 4.202 3.960 -0.001 0.000 0.240 167 G HA3 0.243 4.202 3.960 -0.001 0.000 0.240 167 G C 0.795 175.728 174.900 0.055 0.000 1.222 167 G CA -0.089 45.049 45.100 0.065 0.000 0.871 167 G HN 0.180 nan 8.290 nan 0.000 0.525 168 G N -0.561 108.263 108.800 0.041 0.000 2.712 168 G HA2 0.197 4.156 3.960 -0.001 0.000 0.258 168 G HA3 0.197 4.156 3.960 -0.001 0.000 0.258 168 G C 1.138 176.055 174.900 0.028 0.000 1.241 168 G CA -0.649 44.477 45.100 0.044 0.000 0.923 168 G HN 0.150 nan 8.290 nan 0.000 0.548 169 L N -0.923 120.314 121.223 0.023 0.000 2.013 169 L HA -0.037 4.302 4.340 -0.001 0.000 0.212 169 L C 1.587 178.451 176.870 -0.010 0.000 1.073 169 L CA 1.478 56.315 54.840 -0.004 0.000 0.753 169 L CB -0.084 41.960 42.059 -0.025 0.000 0.890 169 L HN 0.639 nan 8.230 nan 0.000 0.432 170 E N 0.774 120.971 120.200 -0.006 0.000 2.194 170 E HA 0.019 4.368 4.350 -0.001 0.000 0.284 170 E C -0.267 176.336 176.600 0.006 0.000 1.035 170 E CA -0.480 55.917 56.400 -0.005 0.000 0.836 170 E CB 0.935 30.630 29.700 -0.008 0.000 1.070 170 E HN 0.051 nan 8.360 nan 0.000 0.401 171 E N 2.911 123.115 120.200 0.007 0.000 2.465 171 E HA 0.082 4.431 4.350 -0.001 0.000 0.260 171 E C 0.668 177.275 176.600 0.011 0.000 0.980 171 E CA 1.694 58.102 56.400 0.013 0.000 0.927 171 E CB 0.330 30.038 29.700 0.014 0.000 0.934 171 E HN 0.745 nan 8.360 nan 0.000 0.459 172 G N 3.790 112.598 108.800 0.013 0.000 2.176 172 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 172 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 172 G C 0.019 174.924 174.900 0.008 0.000 0.986 172 G CA 0.205 45.310 45.100 0.009 0.000 0.643 172 G HN 0.493 nan 8.290 nan 0.000 0.522 173 K N 1.382 121.789 120.400 0.012 0.000 2.156 173 K HA 0.522 4.841 4.320 -0.001 0.000 0.250 173 K C -2.446 174.165 176.600 0.019 0.000 0.955 173 K CA -2.031 54.266 56.287 0.016 0.000 0.855 173 K CB 2.481 34.992 32.500 0.020 0.000 1.101 173 K HN 0.025 nan 8.250 nan 0.000 0.434 174 P HA -0.013 nan 4.420 nan 0.000 0.272 174 P C 0.022 177.349 177.300 0.044 0.000 1.223 174 P CA -0.308 62.803 63.100 0.018 0.000 0.784 174 P CB 0.594 32.305 31.700 0.019 0.000 0.923 175 V N 3.090 123.026 119.914 0.037 0.000 2.788 175 V HA -0.100 4.019 4.120 -0.001 0.000 0.307 175 V C 1.661 177.811 176.094 0.093 0.000 1.069 175 V CA 1.005 63.344 62.300 0.065 0.000 1.173 175 V CB -0.257 31.592 31.823 0.043 0.000 0.925 175 V HN 0.608 nan 8.190 nan 0.000 0.492 176 D N 3.522 124.005 120.400 0.139 0.000 2.234 176 D HA 0.108 4.747 4.640 -0.001 0.000 0.205 176 D C 0.233 176.631 176.300 0.164 0.000 0.962 176 D CA 0.950 55.054 54.000 0.173 0.000 0.855 176 D CB 0.699 41.636 40.800 0.228 0.000 0.951 176 D HN 0.242 nan 8.370 nan 0.000 0.500 177 L N 0.540 121.829 121.223 0.110 0.000 2.545 177 L HA 0.253 4.592 4.340 -0.001 0.000 0.258 177 L C -1.551 175.359 176.870 0.066 0.000 0.942 177 L CA -0.611 54.267 54.840 0.063 0.000 0.855 177 L CB 2.990 45.064 42.059 0.024 0.000 1.374 177 L HN -0.347 nan 8.230 nan 0.000 0.411 178 V N 4.184 124.146 119.914 0.080 0.000 2.513 178 V HA 0.519 4.638 4.120 -0.001 0.000 0.299 178 V C -0.321 175.870 176.094 0.162 0.000 1.035 178 V CA -0.487 61.876 62.300 0.105 0.000 0.889 178 V CB 1.926 33.771 31.823 0.037 0.000 0.988 178 V HN 0.462 nan 8.190 nan 0.000 0.440 179 L N 3.462 124.773 121.223 0.147 0.000 2.325 179 L HA 0.514 4.853 4.340 -0.001 0.000 0.281 179 L C 0.105 177.071 176.870 0.160 0.000 1.004 179 L CA -0.252 54.672 54.840 0.141 0.000 0.823 179 L CB 1.952 44.058 42.059 0.079 0.000 1.236 179 L HN 0.639 nan 8.230 nan 0.000 0.415 180 S N 1.925 117.754 115.700 0.215 0.000 2.430 180 S HA 0.274 4.743 4.470 -0.001 0.000 0.289 180 S C 0.156 174.810 174.600 0.090 0.000 1.143 180 S CA -0.492 57.803 58.200 0.158 0.000 1.067 180 S CB 0.280 63.642 63.200 0.269 0.000 0.964 180 S HN 0.765 nan 8.310 nan 0.000 0.485 181 C N 5.377 124.717 119.300 0.066 0.000 2.859 181 C HA 0.342 4.801 4.460 -0.001 0.000 0.256 181 C C 0.627 175.649 174.990 0.054 0.000 1.660 181 C CA -0.748 58.297 59.018 0.045 0.000 1.755 181 C CB -1.725 26.042 27.740 0.045 0.000 3.127 181 C HN 0.798 nan 8.230 nan 0.000 0.494 182 V N -0.045 119.899 119.914 0.050 0.000 3.264 182 V HA 0.464 4.583 4.120 -0.001 0.000 0.304 182 V C 0.800 176.935 176.094 0.069 0.000 1.086 182 V CA 0.418 62.752 62.300 0.057 0.000 1.090 182 V CB 0.762 32.601 31.823 0.028 0.000 1.112 182 V HN 0.445 nan 8.190 nan 0.000 0.472 183 D N 0.003 120.454 120.400 0.086 0.000 2.368 183 D HA 0.138 4.777 4.640 -0.001 0.000 0.218 183 D C 0.065 176.439 176.300 0.123 0.000 1.112 183 D CA 0.116 54.177 54.000 0.101 0.000 0.834 183 D CB -0.745 40.111 40.800 0.093 0.000 0.953 183 D HN 0.922 nan 8.370 nan 0.000 0.505 184 N N -2.168 116.603 118.700 0.118 0.000 2.494 184 N HA 0.228 4.968 4.740 -0.001 0.000 0.270 184 N C -0.243 175.366 175.510 0.165 0.000 1.285 184 N CA -1.045 52.100 53.050 0.159 0.000 0.812 184 N CB 0.734 39.309 38.487 0.146 0.000 1.557 184 N HN -0.176 nan 8.380 nan 0.000 0.487 185 F N 0.499 120.513 119.950 0.107 0.000 2.146 185 F HA 0.038 4.565 4.527 -0.001 0.000 0.298 185 F C 2.074 177.930 175.800 0.094 0.000 1.096 185 F CA 1.533 59.633 58.000 0.167 0.000 1.275 185 F CB 0.040 39.160 39.000 0.199 0.000 1.008 185 F HN 0.808 nan 8.300 nan 0.000 0.480 186 E N 0.217 120.536 120.200 0.197 0.000 2.077 186 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 186 E C 2.271 178.799 176.600 -0.121 0.000 0.989 186 E CA 1.109 57.540 56.400 0.052 0.000 0.800 186 E CB -0.335 29.424 29.700 0.099 0.000 0.746 186 E HN 0.491 nan 8.360 nan 0.000 0.452 187 A N 1.089 123.845 122.820 -0.107 0.000 1.930 187 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 187 A C 2.107 179.534 177.584 -0.262 0.000 1.175 187 A CA 1.256 53.191 52.037 -0.169 0.000 0.627 187 A CB -0.372 18.562 19.000 -0.110 0.000 0.815 187 A HN 0.162 nan 8.150 nan 0.000 0.443 188 R N -1.753 118.551 120.500 -0.328 0.000 2.073 188 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 188 R C 2.179 178.105 176.300 -0.624 0.000 1.134 188 R CA 1.729 57.490 56.100 -0.566 0.000 0.952 188 R CB -0.404 29.313 30.300 -0.971 0.000 0.850 188 R HN 0.496 nan 8.270 nan 0.000 0.433 189 M N 0.534 119.796 119.600 -0.564 0.000 2.159 189 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 189 M C 1.795 177.978 176.300 -0.196 0.000 1.063 189 M CA 1.816 56.943 55.300 -0.290 0.000 1.110 189 M CB -0.289 32.103 32.600 -0.346 0.000 1.374 189 M HN 0.034 nan 8.290 nan 0.000 0.411 190 T N 0.657 115.078 114.554 -0.222 0.000 2.708 190 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 190 T C 1.828 176.489 174.700 -0.065 0.000 1.037 190 T CA 1.979 63.988 62.100 -0.153 0.000 1.146 190 T CB -0.471 68.295 68.868 -0.170 0.000 0.865 190 T HN 0.433 nan 8.240 nan 0.000 0.435 191 I N 1.573 121.991 120.570 -0.253 0.000 2.264 191 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 191 I C 2.538 178.308 176.117 -0.577 0.000 1.111 191 I CA 1.227 62.298 61.300 -0.381 0.000 1.382 191 I CB -0.465 37.157 38.000 -0.630 0.000 1.060 191 I HN 0.236 nan 8.210 nan 0.000 0.418 192 N N 0.526 118.951 118.700 -0.459 0.000 2.120 192 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 192 N C 1.727 177.234 175.510 -0.005 0.000 1.024 192 N CA 1.957 54.931 53.050 -0.126 0.000 0.852 192 N CB -0.082 38.554 38.487 0.249 0.000 1.003 192 N HN 0.175 nan 8.380 nan 0.000 0.424 193 T N -0.344 114.224 114.554 0.022 0.000 2.788 193 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 193 T C 1.818 176.630 174.700 0.186 0.000 1.044 193 T CA 1.321 63.476 62.100 0.093 0.000 1.139 193 T CB -0.554 68.319 68.868 0.008 0.000 0.867 193 T HN 0.428 nan 8.240 nan 0.000 0.454 194 A N 0.579 123.531 122.820 0.220 0.000 1.873 194 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 194 A C 2.701 180.225 177.584 -0.100 0.000 1.186 194 A CA 1.359 53.423 52.037 0.045 0.000 0.616 194 A CB -1.245 17.688 19.000 -0.112 0.000 0.823 194 A HN 0.620 nan 8.150 nan 0.000 0.442 195 C N -0.072 119.117 119.300 -0.185 0.000 2.425 195 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 195 C C 2.657 177.653 174.990 0.010 0.000 1.280 195 C CA 1.034 59.954 59.018 -0.164 0.000 1.744 195 C CB -1.442 26.060 27.740 -0.397 0.000 1.989 195 C HN 0.623 nan 8.230 nan 0.000 0.491 196 N N 0.836 119.576 118.700 0.066 0.000 2.120 196 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 196 N C 1.714 177.260 175.510 0.060 0.000 1.024 196 N CA 1.261 54.366 53.050 0.093 0.000 0.852 196 N CB -0.627 37.927 38.487 0.111 0.000 1.003 196 N HN 0.686 nan 8.380 nan 0.000 0.424 197 E N 0.698 120.927 120.200 0.049 0.000 2.085 197 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 197 E C 1.601 178.205 176.600 0.008 0.000 0.994 197 E CA 0.929 57.350 56.400 0.036 0.000 0.801 197 E CB -0.022 29.707 29.700 0.049 0.000 0.743 197 E HN 0.288 nan 8.360 nan 0.000 0.453 198 L N -0.722 120.488 121.223 -0.022 0.000 2.509 198 L HA 0.220 4.559 4.340 -0.001 0.000 0.222 198 L C 1.309 178.180 176.870 0.001 0.000 1.123 198 L CA 0.273 55.092 54.840 -0.036 0.000 0.856 198 L CB 0.160 42.161 42.059 -0.096 0.000 0.985 198 L HN 0.391 nan 8.230 nan 0.000 0.456 199 G N 1.192 110.010 108.800 0.029 0.000 2.295 199 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.287 199 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.287 199 G C 0.009 174.949 174.900 0.066 0.000 1.055 199 G CA 0.277 45.413 45.100 0.060 0.000 0.922 199 G HN 0.383 nan 8.290 nan 0.000 0.503 200 Q N 0.700 120.534 119.800 0.057 0.000 2.303 200 Q HA 0.607 4.946 4.340 -0.001 0.000 0.257 200 Q C 0.628 176.732 176.000 0.173 0.000 0.941 200 Q CA -0.208 55.633 55.803 0.063 0.000 0.931 200 Q CB 0.720 29.438 28.738 -0.034 0.000 1.215 200 Q HN 0.220 nan 8.270 nan 0.000 0.437 201 T N 5.783 120.426 114.554 0.149 0.000 2.930 201 T HA 0.358 4.707 4.350 -0.001 0.000 0.306 201 T C -0.696 174.104 174.700 0.166 0.000 1.045 201 T CA 0.051 62.219 62.100 0.113 0.000 1.134 201 T CB 0.023 68.880 68.868 -0.017 0.000 0.961 201 T HN 0.640 nan 8.240 nan 0.000 0.545 202 W N 1.497 122.688 121.300 -0.183 0.000 3.025 202 W HA 0.652 5.311 4.660 -0.002 0.000 0.343 202 W C -2.195 174.214 176.519 -0.182 0.000 1.246 202 W CA -1.649 55.594 57.345 -0.170 0.000 1.178 202 W CB 0.933 30.343 29.460 -0.083 0.000 1.463 202 W HN 0.415 nan 8.180 nan 0.000 0.578 203 M N 2.300 121.877 119.600 -0.038 0.000 2.326 203 M HA 0.235 4.714 4.480 -0.001 0.000 0.306 203 M C -0.350 175.898 176.300 -0.087 0.000 1.054 203 M CA -0.454 54.715 55.300 -0.218 0.000 0.922 203 M CB 2.630 35.111 32.600 -0.199 0.000 1.632 203 M HN 0.340 nan 8.290 nan 0.000 0.436 204 E N 2.881 122.936 120.200 -0.242 0.000 2.151 204 E HA 0.550 4.899 4.350 -0.001 0.000 0.275 204 E C -1.487 175.074 176.600 -0.065 0.000 0.936 204 E CA -0.040 56.323 56.400 -0.061 0.000 0.777 204 E CB 1.704 31.312 29.700 -0.154 0.000 1.108 204 E HN 0.755 nan 8.360 nan 0.000 0.401 205 S N 2.166 117.808 115.700 -0.097 0.000 2.595 205 S HA 0.937 5.406 4.470 -0.001 0.000 0.281 205 S C -0.349 174.062 174.600 -0.315 0.000 1.117 205 S CA -0.336 57.671 58.200 -0.322 0.000 0.873 205 S CB 2.014 65.092 63.200 -0.204 0.000 1.108 205 S HN 0.543 nan 8.310 nan 0.000 0.477 206 G N 0.048 108.534 108.800 -0.523 0.000 2.673 206 G HA2 0.583 4.542 3.960 -0.001 0.000 0.292 206 G HA3 0.583 4.542 3.960 -0.001 0.000 0.292 206 G C -2.092 172.754 174.900 -0.090 0.000 1.450 206 G CA -0.565 44.424 45.100 -0.184 0.000 0.837 206 G HN 1.074 nan 8.290 nan 0.000 0.505 207 V N 0.647 120.579 119.914 0.030 0.000 2.531 207 V HA 0.626 4.746 4.120 -0.001 0.000 0.301 207 V C 0.691 176.840 176.094 0.091 0.000 1.034 207 V CA -0.699 61.640 62.300 0.065 0.000 0.865 207 V CB 1.582 33.436 31.823 0.052 0.000 0.995 207 V HN 0.981 nan 8.190 nan 0.000 0.424 208 S N 2.750 118.508 115.700 0.097 0.000 2.584 208 S HA 0.102 4.571 4.470 -0.001 0.000 0.270 208 S C 1.207 175.845 174.600 0.063 0.000 1.346 208 S CA 0.011 58.263 58.200 0.087 0.000 1.018 208 S CB 0.755 63.997 63.200 0.070 0.000 0.899 208 S HN 0.832 nan 8.310 nan 0.000 0.542 209 E N 1.594 121.831 120.200 0.060 0.000 2.153 209 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 209 E C 1.483 178.104 176.600 0.035 0.000 0.988 209 E CA 1.406 57.835 56.400 0.048 0.000 0.811 209 E CB -0.261 29.467 29.700 0.047 0.000 0.746 209 E HN 0.850 nan 8.360 nan 0.000 0.466 210 N N 0.417 119.134 118.700 0.029 0.000 2.573 210 N HA -0.095 4.645 4.740 -0.001 0.000 0.187 210 N C 0.883 176.399 175.510 0.010 0.000 1.107 210 N CA 1.148 54.208 53.050 0.015 0.000 0.918 210 N CB -0.004 38.488 38.487 0.007 0.000 0.966 210 N HN 0.107 nan 8.380 nan 0.000 0.448 211 A N -1.605 121.227 122.820 0.019 0.000 3.153 211 A HA -0.202 4.117 4.320 -0.001 0.000 0.265 211 A C 1.024 178.609 177.584 0.002 0.000 1.212 211 A CA 1.441 53.490 52.037 0.021 0.000 1.018 211 A CB -2.358 16.656 19.000 0.023 0.000 1.130 211 A HN 1.065 nan 8.150 nan 0.000 0.873 212 V N -2.943 116.951 119.914 -0.033 0.000 3.166 212 V HA 0.675 4.794 4.120 -0.001 0.000 0.332 212 V C 0.150 176.120 176.094 -0.206 0.000 1.434 212 V CA 0.897 63.136 62.300 -0.103 0.000 1.121 212 V CB -0.372 31.398 31.823 -0.089 0.000 1.062 212 V HN 1.958 nan 8.190 nan 0.000 0.489 213 S N -1.102 114.523 115.700 -0.126 0.000 2.550 213 S HA 0.948 5.417 4.470 -0.001 0.000 0.270 213 S C -0.348 174.265 174.600 0.022 0.000 1.145 213 S CA -0.009 58.112 58.200 -0.132 0.000 0.852 213 S CB 1.802 64.959 63.200 -0.073 0.000 1.119 213 S HN 1.391 nan 8.310 nan 0.000 0.465 214 G N 0.639 109.492 108.800 0.088 0.000 2.645 214 G HA2 0.772 4.732 3.960 -0.001 0.000 0.292 214 G HA3 0.772 4.732 3.960 -0.001 0.000 0.292 214 G C -1.567 173.434 174.900 0.168 0.000 1.415 214 G CA -0.597 44.588 45.100 0.142 0.000 0.785 214 G HN 1.572 nan 8.290 nan 0.000 0.483 215 H N -1.822 117.244 119.070 -0.006 0.000 3.003 215 H HA 0.658 5.213 4.556 -0.001 0.000 0.327 215 H C -1.610 173.610 175.328 -0.181 0.000 1.353 215 H CA -0.748 55.214 56.048 -0.144 0.000 1.142 215 H CB 1.545 31.206 29.762 -0.169 0.000 1.864 215 H HN 1.071 nan 8.280 nan 0.000 0.529 216 I N -0.609 119.773 120.570 -0.314 0.000 2.730 216 I HA 0.595 4.764 4.170 -0.001 0.000 0.298 216 I C -1.400 174.560 176.117 -0.262 0.000 1.089 216 I CA -0.856 60.276 61.300 -0.281 0.000 1.041 216 I CB 2.844 40.709 38.000 -0.225 0.000 1.235 216 I HN 0.626 nan 8.210 nan 0.000 0.423 217 Q N 4.379 124.098 119.800 -0.134 0.000 2.305 217 Q HA 0.495 4.834 4.340 -0.001 0.000 0.271 217 Q C -2.088 173.795 176.000 -0.196 0.000 1.046 217 Q CA -0.892 54.873 55.803 -0.065 0.000 0.798 217 Q CB 3.018 31.846 28.738 0.150 0.000 1.286 217 Q HN 0.825 nan 8.270 nan 0.000 0.435 218 L N 5.100 126.216 121.223 -0.179 0.000 2.264 218 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 218 L C -1.448 175.290 176.870 -0.220 0.000 1.044 218 L CA -0.277 54.373 54.840 -0.317 0.000 0.807 218 L CB 0.901 42.657 42.059 -0.505 0.000 1.192 218 L HN 0.541 nan 8.230 nan 0.000 0.425 219 I N 7.292 127.592 120.570 -0.450 0.000 2.328 219 I HA 0.330 4.499 4.170 -0.001 0.000 0.287 219 I C -0.127 175.887 176.117 -0.173 0.000 1.012 219 I CA -0.533 60.542 61.300 -0.376 0.000 1.195 219 I CB 0.904 38.424 38.000 -0.801 0.000 1.350 219 I HN 0.537 nan 8.210 nan 0.000 0.464 220 I N 8.113 128.681 120.570 -0.003 0.000 2.330 220 I HA 0.279 4.448 4.170 -0.001 0.000 0.286 220 I C -2.259 173.875 176.117 0.028 0.000 1.025 220 I CA -1.808 59.514 61.300 0.037 0.000 1.197 220 I CB 1.494 39.540 38.000 0.076 0.000 1.358 220 I HN 0.167 nan 8.210 nan 0.000 0.467 221 P HA 0.084 nan 4.420 nan 0.000 0.267 221 P C 0.931 178.246 177.300 0.024 0.000 1.209 221 P CA 0.776 63.929 63.100 0.087 0.000 0.763 221 P CB 0.809 32.592 31.700 0.138 0.000 0.816 222 G N 3.028 111.827 108.800 -0.001 0.000 2.284 222 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.230 222 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.230 222 G C 0.994 175.776 174.900 -0.196 0.000 1.021 222 G CA 0.428 45.520 45.100 -0.013 0.000 0.619 222 G HN 0.551 nan 8.290 nan 0.000 0.510 223 E N 0.383 120.353 120.200 -0.383 0.000 2.290 223 E HA 0.337 4.686 4.350 -0.001 0.000 0.199 223 E C 1.221 177.606 176.600 -0.357 0.000 0.912 223 E CA 1.074 57.047 56.400 -0.712 0.000 0.924 223 E CB 0.417 29.599 29.700 -0.865 0.000 0.901 223 E HN 0.739 nan 8.360 nan 0.000 0.487 224 S N -0.371 115.213 115.700 -0.194 0.000 2.634 224 S HA 0.742 5.211 4.470 -0.001 0.000 0.296 224 S C -0.198 174.356 174.600 -0.077 0.000 1.104 224 S CA -0.569 57.531 58.200 -0.167 0.000 0.920 224 S CB 1.645 64.793 63.200 -0.086 0.000 1.111 224 S HN 0.253 nan 8.310 nan 0.000 0.493 225 A N 0.713 123.491 122.820 -0.071 0.000 2.565 225 A HA 0.410 4.729 4.320 -0.001 0.000 0.237 225 A C 0.934 178.521 177.584 0.005 0.000 1.053 225 A CA -0.006 52.012 52.037 -0.033 0.000 0.755 225 A CB -1.368 17.603 19.000 -0.049 0.000 0.980 225 A HN 1.752 nan 8.150 nan 0.000 0.506 226 C N 1.461 120.792 119.300 0.052 0.000 2.347 226 C HA 0.645 5.104 4.460 -0.001 0.000 0.366 226 C C 1.409 176.500 174.990 0.169 0.000 1.241 226 C CA -0.537 58.568 59.018 0.144 0.000 2.360 226 C CB -0.199 27.660 27.740 0.200 0.000 2.290 226 C HN 0.889 nan 8.230 nan 0.000 0.587 227 F N 1.507 121.541 119.950 0.140 0.000 2.287 227 F HA 0.023 4.549 4.527 -0.001 0.000 0.301 227 F C 2.149 178.004 175.800 0.092 0.000 1.069 227 F CA 2.003 60.076 58.000 0.121 0.000 1.372 227 F CB -0.225 38.910 39.000 0.224 0.000 1.056 227 F HN 0.776 nan 8.300 nan 0.000 0.523 228 A N -2.377 120.527 122.820 0.140 0.000 2.252 228 A HA 0.045 4.364 4.320 -0.001 0.000 0.213 228 A C 2.103 179.700 177.584 0.021 0.000 1.188 228 A CA 0.556 52.637 52.037 0.073 0.000 0.863 228 A CB -1.323 17.750 19.000 0.122 0.000 0.893 228 A HN 0.400 nan 8.150 nan 0.000 0.495 229 C N -0.392 118.915 119.300 0.012 0.000 2.411 229 C HA 0.328 4.787 4.460 -0.001 0.000 0.279 229 C C 1.552 176.519 174.990 -0.039 0.000 1.288 229 C CA 1.065 60.078 59.018 -0.008 0.000 1.764 229 C CB -1.085 26.648 27.740 -0.011 0.000 1.974 229 C HN 0.707 nan 8.230 nan 0.000 0.498 230 A N -1.282 121.491 122.820 -0.079 0.000 2.609 230 A HA 0.690 5.009 4.320 -0.001 0.000 0.291 230 A C -2.778 174.725 177.584 -0.135 0.000 1.096 230 A CA -0.944 51.038 52.037 -0.092 0.000 0.684 230 A CB 0.207 19.146 19.000 -0.101 0.000 1.282 230 A HN 0.069 nan 8.150 nan 0.000 0.412 231 P HA 0.372 nan 4.420 nan 0.000 0.271 231 P C -2.519 174.682 177.300 -0.166 0.000 1.244 231 P CA -0.670 62.367 63.100 -0.105 0.000 0.793 231 P CB -0.582 31.072 31.700 -0.076 0.000 0.984 232 P HA 0.032 nan 4.420 nan 0.000 0.262 232 P C -0.503 176.740 177.300 -0.095 0.000 1.182 232 P CA 0.629 63.668 63.100 -0.102 0.000 0.761 232 P CB 0.100 31.835 31.700 0.060 0.000 0.795 233 L N 3.020 124.170 121.223 -0.121 0.000 2.371 233 L HA 0.366 4.706 4.340 -0.001 0.000 0.272 233 L C 0.207 177.027 176.870 -0.083 0.000 1.124 233 L CA -0.652 54.108 54.840 -0.132 0.000 0.816 233 L CB 0.810 42.732 42.059 -0.229 0.000 1.129 233 L HN 0.095 nan 8.230 nan 0.000 0.448 234 V N 3.066 122.950 119.914 -0.050 0.000 2.604 234 V HA 0.306 4.425 4.120 -0.001 0.000 0.305 234 V C -0.221 175.889 176.094 0.027 0.000 1.043 234 V CA -0.765 61.532 62.300 -0.004 0.000 0.888 234 V CB 2.395 34.220 31.823 0.004 0.000 0.995 234 V HN 0.479 nan 8.190 nan 0.000 0.429 235 V N 5.304 125.256 119.914 0.063 0.000 2.406 235 V HA 0.785 4.904 4.120 -0.001 0.000 0.272 235 V C 0.835 176.963 176.094 0.057 0.000 1.043 235 V CA 0.010 62.359 62.300 0.082 0.000 0.915 235 V CB 0.804 32.690 31.823 0.105 0.000 0.988 235 V HN 1.206 nan 8.190 nan 0.000 0.466 247 E N 2.148 122.353 120.200 0.008 0.000 2.118 247 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 247 E C 1.473 178.080 176.600 0.012 0.000 0.992 247 E CA 2.397 58.803 56.400 0.010 0.000 0.804 247 E CB -0.123 29.583 29.700 0.010 0.000 0.741 247 E HN 0.806 nan 8.360 nan 0.000 0.458 248 G N -0.285 108.522 108.800 0.011 0.000 2.422 248 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 248 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 248 G C 1.645 176.553 174.900 0.014 0.000 1.140 248 G CA 0.830 45.937 45.100 0.012 0.000 0.775 248 G HN 0.234 nan 8.290 nan 0.000 0.545 249 V N 0.775 120.696 119.914 0.012 0.000 2.233 249 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 249 V C 3.061 179.163 176.094 0.014 0.000 1.050 249 V CA 1.978 64.285 62.300 0.012 0.000 1.010 249 V CB -0.960 30.867 31.823 0.007 0.000 0.637 249 V HN 0.489 nan 8.190 nan 0.000 0.444 250 C N 0.327 119.634 119.300 0.013 0.000 2.413 250 C HA -0.118 4.341 4.460 -0.001 0.000 0.276 250 C C 3.129 178.131 174.990 0.021 0.000 1.236 250 C CA 0.777 59.804 59.018 0.016 0.000 1.735 250 C CB -1.486 26.263 27.740 0.015 0.000 2.031 250 C HN 0.656 nan 8.230 nan 0.000 0.474 251 A N 0.440 123.272 122.820 0.020 0.000 1.940 251 A HA 0.008 4.327 4.320 -0.001 0.000 0.219 251 A C 2.330 179.928 177.584 0.024 0.000 1.176 251 A CA 2.275 54.325 52.037 0.022 0.000 0.631 251 A CB -0.813 18.199 19.000 0.019 0.000 0.814 251 A HN 0.610 nan 8.150 nan 0.000 0.446 252 A N -1.208 121.626 122.820 0.023 0.000 1.897 252 A HA 0.028 4.347 4.320 -0.001 0.000 0.215 252 A C 2.442 180.045 177.584 0.032 0.000 1.181 252 A CA 1.838 53.891 52.037 0.026 0.000 0.620 252 A CB -0.712 18.302 19.000 0.024 0.000 0.821 252 A HN 0.423 nan 8.150 nan 0.000 0.443 253 S N -0.407 115.312 115.700 0.032 0.000 2.387 253 S HA -0.023 4.446 4.470 -0.001 0.000 0.226 253 S C 1.856 176.485 174.600 0.049 0.000 1.026 253 S CA 0.867 59.091 58.200 0.040 0.000 0.972 253 S CB -0.399 62.817 63.200 0.028 0.000 0.814 253 S HN 0.504 nan 8.310 nan 0.000 0.477 254 L N 1.738 122.985 121.223 0.040 0.000 1.990 254 L HA -0.134 4.205 4.340 -0.001 0.000 0.213 254 L C -1.025 175.874 176.870 0.048 0.000 1.072 254 L CA 1.899 56.765 54.840 0.044 0.000 0.755 254 L CB -1.455 40.626 42.059 0.037 0.000 0.889 254 L HN 0.232 nan 8.230 nan 0.000 0.432 255 P HA -0.165 nan 4.420 nan 0.000 0.216 255 P C 1.638 178.962 177.300 0.041 0.000 1.150 255 P CA 2.015 65.136 63.100 0.035 0.000 0.837 255 P CB -0.153 31.564 31.700 0.029 0.000 0.786 256 T N -3.145 111.441 114.554 0.054 0.000 2.942 256 T HA -0.060 4.289 4.350 -0.001 0.000 0.265 256 T C 1.745 176.504 174.700 0.099 0.000 1.062 256 T CA 1.734 63.873 62.100 0.065 0.000 1.139 256 T CB -1.308 67.600 68.868 0.066 0.000 0.883 256 T HN -0.022 nan 8.240 nan 0.000 0.468 257 T N 2.192 116.828 114.554 0.137 0.000 2.746 257 T HA -0.001 4.348 4.350 -0.001 0.000 0.267 257 T C 1.977 176.755 174.700 0.131 0.000 1.039 257 T CA 1.665 63.900 62.100 0.225 0.000 1.142 257 T CB -0.398 68.586 68.868 0.194 0.000 0.866 257 T HN 0.370 nan 8.240 nan 0.000 0.444 258 M N 0.888 120.533 119.600 0.075 0.000 2.108 258 M HA -0.067 4.412 4.480 -0.001 0.000 0.261 258 M C 2.759 179.066 176.300 0.012 0.000 1.066 258 M CA 1.801 57.123 55.300 0.037 0.000 1.107 258 M CB -0.808 31.806 32.600 0.025 0.000 1.356 258 M HN 0.411 nan 8.290 nan 0.000 0.406 259 G N -0.394 108.414 108.800 0.012 0.000 2.440 259 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 259 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 259 G C 1.451 176.331 174.900 -0.034 0.000 1.154 259 G CA 1.085 46.181 45.100 -0.008 0.000 0.767 259 G HN 0.339 nan 8.290 nan 0.000 0.552 260 V N 0.242 120.126 119.914 -0.050 0.000 2.307 260 V HA -0.135 3.984 4.120 -0.001 0.000 0.245 260 V C 3.012 179.015 176.094 -0.151 0.000 1.045 260 V CA 1.414 63.622 62.300 -0.154 0.000 1.024 260 V CB -0.223 31.377 31.823 -0.371 0.000 0.651 260 V HN 0.250 nan 8.190 nan 0.000 0.449 261 V N 0.298 120.158 119.914 -0.090 0.000 2.307 261 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 261 V C 2.730 178.782 176.094 -0.070 0.000 1.045 261 V CA 1.928 64.188 62.300 -0.067 0.000 1.024 261 V CB -1.120 30.693 31.823 -0.016 0.000 0.651 261 V HN 0.543 nan 8.190 nan 0.000 0.449 262 A N 0.581 123.371 122.820 -0.051 0.000 1.908 262 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 262 A C 2.409 179.964 177.584 -0.049 0.000 1.181 262 A CA 2.176 54.186 52.037 -0.045 0.000 0.627 262 A CB -1.292 17.688 19.000 -0.032 0.000 0.818 262 A HN 0.537 nan 8.150 nan 0.000 0.445 263 G N -0.077 108.691 108.800 -0.053 0.000 2.433 263 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.216 263 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.216 263 G C 1.524 176.387 174.900 -0.063 0.000 1.186 263 G CA 1.148 46.217 45.100 -0.052 0.000 0.779 263 G HN 0.485 nan 8.290 nan 0.000 0.543 264 I N 0.324 120.845 120.570 -0.081 0.000 2.315 264 I HA -0.074 4.095 4.170 -0.001 0.000 0.248 264 I C 2.634 178.697 176.117 -0.089 0.000 1.117 264 I CA 0.301 61.549 61.300 -0.087 0.000 1.404 264 I CB -0.165 37.784 38.000 -0.086 0.000 1.071 264 I HN 0.124 nan 8.210 nan 0.000 0.419 265 L N 0.446 121.615 121.223 -0.089 0.000 1.989 265 L HA -0.249 4.090 4.340 -0.001 0.000 0.211 265 L C 2.629 179.454 176.870 -0.075 0.000 1.071 265 L CA 1.758 56.542 54.840 -0.093 0.000 0.749 265 L CB -0.187 41.822 42.059 -0.082 0.000 0.890 265 L HN 0.061 nan 8.230 nan 0.000 0.431 266 V N -0.414 119.470 119.914 -0.051 0.000 2.407 266 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 266 V C 2.398 178.476 176.094 -0.027 0.000 1.055 266 V CA 1.961 64.243 62.300 -0.029 0.000 1.049 266 V CB -0.498 31.317 31.823 -0.013 0.000 0.662 266 V HN 0.521 nan 8.190 nan 0.000 0.455 267 Q N 0.344 120.122 119.800 -0.037 0.000 2.124 267 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 267 Q C 2.120 178.068 176.000 -0.087 0.000 0.977 267 Q CA 1.881 57.665 55.803 -0.033 0.000 0.850 267 Q CB -0.294 28.420 28.738 -0.041 0.000 0.901 267 Q HN 0.633 nan 8.270 nan 0.000 0.429 268 N N -0.879 117.757 118.700 -0.107 0.000 2.188 268 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 268 N C 1.648 177.089 175.510 -0.114 0.000 1.018 268 N CA 1.367 54.332 53.050 -0.142 0.000 0.858 268 N CB 0.098 38.489 38.487 -0.159 0.000 0.989 268 N HN 0.137 nan 8.380 nan 0.000 0.426 269 V N 2.176 122.042 119.914 -0.080 0.000 2.332 269 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 269 V C 2.437 178.519 176.094 -0.020 0.000 1.055 269 V CA 1.313 63.591 62.300 -0.036 0.000 1.038 269 V CB -0.491 31.316 31.823 -0.027 0.000 0.651 269 V HN 0.248 nan 8.190 nan 0.000 0.450 270 L N -0.697 120.513 121.223 -0.023 0.000 2.056 270 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 270 L C 2.609 179.422 176.870 -0.095 0.000 1.078 270 L CA 1.634 56.495 54.840 0.035 0.000 0.749 270 L CB -0.643 41.515 42.059 0.165 0.000 0.901 270 L HN 0.264 nan 8.230 nan 0.000 0.433 271 K N -0.485 119.695 120.400 -0.367 0.000 2.057 271 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 271 K C 2.102 178.464 176.600 -0.396 0.000 1.049 271 K CA 1.500 57.305 56.287 -0.803 0.000 0.931 271 K CB -0.235 31.843 32.500 -0.703 0.000 0.714 271 K HN 0.108 nan 8.250 nan 0.000 0.440 272 F N 1.815 121.560 119.950 -0.343 0.000 2.113 272 F HA -0.131 4.395 4.527 -0.002 0.000 0.297 272 F C 1.802 177.434 175.800 -0.281 0.000 1.103 272 F CA 1.244 59.076 58.000 -0.281 0.000 1.248 272 F CB -0.143 38.701 39.000 -0.260 0.000 0.999 272 F HN -0.127 nan 8.300 nan 0.000 0.475 273 L N -0.207 120.813 121.223 -0.339 0.000 2.056 273 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 273 L C 2.143 178.714 176.870 -0.498 0.000 1.078 273 L CA 1.169 55.582 54.840 -0.711 0.000 0.749 273 L CB -0.615 40.961 42.059 -0.805 0.000 0.901 273 L HN 0.209 nan 8.230 nan 0.000 0.433 274 L N -0.987 120.148 121.223 -0.147 0.000 2.567 274 L HA 0.080 4.420 4.340 -0.001 0.000 0.225 274 L C 0.375 177.320 176.870 0.124 0.000 1.119 274 L CA -0.118 54.795 54.840 0.122 0.000 0.871 274 L CB -0.275 41.996 42.059 0.353 0.000 1.036 274 L HN 0.358 nan 8.230 nan 0.000 0.459 275 N N 0.760 119.422 118.700 -0.063 0.000 2.726 275 N HA -0.246 4.493 4.740 -0.001 0.000 0.253 275 N C -0.751 174.809 175.510 0.084 0.000 1.059 275 N CA 0.481 53.489 53.050 -0.071 0.000 0.701 275 N CB -1.111 37.339 38.487 -0.063 0.000 0.899 275 N HN 0.398 nan 8.380 nan 0.000 0.548 276 F N -1.429 118.490 119.950 -0.052 0.000 2.613 276 F HA 0.858 5.385 4.527 -0.002 0.000 0.314 276 F C 1.073 176.856 175.800 -0.027 0.000 1.075 276 F CA -0.063 57.918 58.000 -0.031 0.000 0.945 276 F CB 1.240 40.226 39.000 -0.023 0.000 1.310 276 F HN 0.308 nan 8.300 nan 0.000 0.467 277 G N 1.159 109.996 108.800 0.061 0.000 2.601 277 G HA2 0.030 3.989 3.960 -0.001 0.000 0.252 277 G HA3 0.030 3.989 3.960 -0.001 0.000 0.252 277 G C -0.774 174.067 174.900 -0.097 0.000 1.294 277 G CA -0.243 44.839 45.100 -0.031 0.000 0.912 277 G HN 1.115 nan 8.290 nan 0.000 0.574 278 T N 0.549 115.042 114.554 -0.102 0.000 2.809 278 T HA 0.538 4.887 4.350 -0.001 0.000 0.284 278 T C 0.296 174.922 174.700 -0.122 0.000 0.992 278 T CA -0.202 61.852 62.100 -0.077 0.000 0.957 278 T CB 1.693 70.549 68.868 -0.020 0.000 0.942 278 T HN 0.899 nan 8.240 nan 0.000 0.439 279 V N 3.562 123.389 119.914 -0.146 0.000 2.555 279 V HA 0.199 4.319 4.120 -0.001 0.000 0.286 279 V C 0.758 176.728 176.094 -0.207 0.000 1.044 279 V CA -0.339 61.840 62.300 -0.203 0.000 1.026 279 V CB 1.083 32.774 31.823 -0.219 0.000 0.981 279 V HN 0.945 nan 8.190 nan 0.000 0.480 280 S N 4.055 119.645 115.700 -0.182 0.000 2.523 280 S HA 0.361 4.831 4.470 -0.001 0.000 0.275 280 S C 0.630 175.122 174.600 -0.179 0.000 1.281 280 S CA -0.329 57.811 58.200 -0.100 0.000 1.050 280 S CB 0.490 63.648 63.200 -0.069 0.000 0.937 280 S HN 0.558 nan 8.310 nan 0.000 0.492 281 F N 1.324 121.266 119.950 -0.013 0.000 2.367 281 F HA 0.180 4.707 4.527 -0.001 0.000 0.298 281 F C 0.593 176.427 175.800 0.057 0.000 1.094 281 F CA 0.553 58.547 58.000 -0.009 0.000 1.409 281 F CB 0.188 39.188 39.000 -0.001 0.000 1.064 281 F HN 0.582 nan 8.300 nan 0.000 0.528 282 Y N -0.121 120.241 120.300 0.104 0.000 2.436 282 Y HA 0.526 5.075 4.550 -0.001 0.000 0.327 282 Y C -1.748 174.176 175.900 0.041 0.000 1.138 282 Y CA -1.686 56.449 58.100 0.058 0.000 1.042 282 Y CB 1.377 39.867 38.460 0.051 0.000 1.302 282 Y HN -0.204 nan 8.280 nan 0.000 0.439 283 L N 5.898 126.862 121.223 -0.433 0.000 2.476 283 L HA 0.887 5.226 4.340 -0.001 0.000 0.269 283 L C -0.650 176.026 176.870 -0.324 0.000 0.965 283 L CA -0.376 54.340 54.840 -0.207 0.000 0.845 283 L CB 1.576 43.579 42.059 -0.094 0.000 1.259 283 L HN 0.833 nan 8.230 nan 0.000 0.403 284 G N 2.212 110.947 108.800 -0.107 0.000 2.491 284 G HA2 0.488 4.447 3.960 -0.001 0.000 0.327 284 G HA3 0.488 4.447 3.960 -0.001 0.000 0.327 284 G C -2.238 172.665 174.900 0.004 0.000 1.189 284 G CA -0.330 44.761 45.100 -0.015 0.000 0.956 284 G HN 0.543 nan 8.290 nan 0.000 0.491 285 Y N 1.176 121.378 120.300 -0.162 0.000 2.361 285 Y HA 0.483 5.032 4.550 -0.001 0.000 0.328 285 Y C -1.116 174.644 175.900 -0.234 0.000 1.044 285 Y CA -1.894 56.005 58.100 -0.335 0.000 1.085 285 Y CB 1.814 40.130 38.460 -0.240 0.000 1.194 285 Y HN 0.475 nan 8.280 nan 0.000 0.438 286 N N 4.653 122.995 118.700 -0.595 0.000 2.501 286 N HA 0.381 5.120 4.740 -0.001 0.000 0.245 286 N C 0.249 175.273 175.510 -0.810 0.000 0.974 286 N CA 0.504 53.246 53.050 -0.513 0.000 0.941 286 N CB 1.792 40.221 38.487 -0.097 0.000 1.122 286 N HN 0.872 nan 8.380 nan 0.000 0.507 287 A N 4.732 126.947 122.820 -1.007 0.000 2.015 287 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 287 A C 1.994 179.430 177.584 -0.247 0.000 1.163 287 A CA 0.909 52.515 52.037 -0.718 0.000 0.646 287 A CB -0.235 18.475 19.000 -0.484 0.000 0.806 287 A HN 0.691 nan 8.150 nan 0.000 0.448 288 M N -1.459 118.026 119.600 -0.193 0.000 2.175 288 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 288 M C 1.689 177.960 176.300 -0.048 0.000 1.063 288 M CA 1.457 56.705 55.300 -0.086 0.000 1.119 288 M CB -0.971 31.588 32.600 -0.069 0.000 1.377 288 M HN 0.394 nan 8.290 nan 0.000 0.415 289 Q N -0.449 119.320 119.800 -0.052 0.000 2.194 289 Q HA 0.091 4.430 4.340 -0.001 0.000 0.214 289 Q C -0.776 175.268 176.000 0.073 0.000 0.838 289 Q CA -0.010 55.796 55.803 0.004 0.000 0.972 289 Q CB 0.606 29.335 28.738 -0.015 0.000 1.131 289 Q HN 0.259 nan 8.270 nan 0.000 0.498 290 D N 0.065 120.498 120.400 0.054 0.000 2.708 290 D HA -0.242 4.397 4.640 -0.001 0.000 0.236 290 D C -1.062 175.395 176.300 0.260 0.000 1.146 290 D CA 0.742 54.856 54.000 0.190 0.000 0.662 290 D CB -1.046 39.941 40.800 0.311 0.000 1.059 290 D HN 0.195 nan 8.370 nan 0.000 0.428 291 F N 0.235 120.087 119.950 -0.163 0.000 2.420 291 F HA 0.496 5.022 4.527 -0.001 0.000 0.342 291 F C -0.386 175.273 175.800 -0.235 0.000 1.113 291 F CA -1.417 56.551 58.000 -0.053 0.000 1.059 291 F CB 0.644 39.615 39.000 -0.049 0.000 1.128 291 F HN -0.153 nan 8.300 nan 0.000 0.475 292 F N 6.575 126.379 119.950 -0.243 0.000 2.542 292 F HA 0.333 4.859 4.527 -0.002 0.000 0.323 292 F C -2.206 173.345 175.800 -0.416 0.000 1.411 292 F CA -2.131 55.736 58.000 -0.221 0.000 1.124 292 F CB -0.147 38.830 39.000 -0.039 0.000 1.331 292 F HN 0.252 nan 8.300 nan 0.000 0.560 293 P HA 0.134 nan 4.420 nan 0.000 0.268 293 P C -0.065 177.201 177.300 -0.058 0.000 1.205 293 P CA 0.236 63.059 63.100 -0.462 0.000 0.771 293 P CB 1.668 33.055 31.700 -0.522 0.000 0.858 294 T N 3.086 117.658 114.554 0.030 0.000 2.912 294 T HA 0.760 5.109 4.350 -0.001 0.000 0.299 294 T C -0.279 174.495 174.700 0.125 0.000 1.052 294 T CA -0.486 61.680 62.100 0.110 0.000 0.996 294 T CB 0.549 69.460 68.868 0.072 0.000 1.070 294 T HN 0.615 nan 8.240 nan 0.000 0.465 295 M N 0.888 120.592 119.600 0.174 0.000 3.147 295 M HA 0.736 5.215 4.480 -0.001 0.000 0.276 295 M C -1.586 174.804 176.300 0.151 0.000 1.211 295 M CA -0.972 54.397 55.300 0.114 0.000 0.820 295 M CB 1.667 34.291 32.600 0.041 0.000 1.621 295 M HN 0.508 nan 8.290 nan 0.000 0.507 296 S N 0.510 116.245 115.700 0.058 0.000 2.627 296 S HA 0.885 5.354 4.470 -0.001 0.000 0.283 296 S C -0.930 173.617 174.600 -0.089 0.000 1.127 296 S CA -0.977 57.230 58.200 0.012 0.000 0.863 296 S CB 2.122 65.247 63.200 -0.125 0.000 1.121 296 S HN 0.773 nan 8.310 nan 0.000 0.479 297 M N 2.177 121.707 119.600 -0.118 0.000 2.321 297 M HA 0.416 4.895 4.480 -0.001 0.000 0.315 297 M C -0.498 175.708 176.300 -0.158 0.000 1.052 297 M CA -0.592 54.633 55.300 -0.125 0.000 0.936 297 M CB 2.034 34.571 32.600 -0.105 0.000 1.639 297 M HN 0.950 nan 8.290 nan 0.000 0.433 298 K N 2.177 122.496 120.400 -0.134 0.000 2.126 298 K HA 0.632 4.952 4.320 -0.001 0.000 0.257 298 K C -2.775 173.775 176.600 -0.084 0.000 1.007 298 K CA -1.361 54.852 56.287 -0.123 0.000 0.928 298 K CB -0.062 32.386 32.500 -0.086 0.000 1.013 298 K HN 0.183 nan 8.250 nan 0.000 0.473 299 P HA -0.021 nan 4.420 nan 0.000 0.269 299 P C -1.102 176.187 177.300 -0.020 0.000 1.209 299 P CA -0.304 62.776 63.100 -0.033 0.000 0.776 299 P CB 0.390 32.080 31.700 -0.016 0.000 0.876 300 N N 3.291 121.984 118.700 -0.012 0.000 2.415 300 N HA 0.143 4.882 4.740 -0.001 0.000 0.246 300 N C -1.857 173.656 175.510 0.006 0.000 1.078 300 N CA -2.367 50.678 53.050 -0.008 0.000 0.942 300 N CB 0.167 38.647 38.487 -0.011 0.000 1.140 300 N HN 0.120 nan 8.380 nan 0.000 0.501 301 P HA -0.079 nan 4.420 nan 0.000 0.226 301 P C 0.247 177.556 177.300 0.015 0.000 1.146 301 P CA 1.124 64.233 63.100 0.015 0.000 0.773 301 P CB 0.319 32.027 31.700 0.013 0.000 0.772 302 Q N -1.856 117.950 119.800 0.010 0.000 2.188 302 Q HA 0.093 4.433 4.340 -0.001 0.000 0.212 302 Q C 0.224 176.232 176.000 0.014 0.000 0.846 302 Q CA -0.323 55.486 55.803 0.010 0.000 0.989 302 Q CB -0.532 28.209 28.738 0.005 0.000 1.114 302 Q HN 0.185 nan 8.270 nan 0.000 0.488 303 C N 2.110 121.421 119.300 0.018 0.000 2.431 303 C HA -0.100 4.359 4.460 -0.001 0.000 0.397 303 C C 1.597 176.605 174.990 0.030 0.000 1.436 303 C CA 0.030 59.063 59.018 0.025 0.000 1.596 303 C CB 0.049 27.810 27.740 0.036 0.000 2.550 303 C HN 0.490 nan 8.230 nan 0.000 0.596 304 D N 1.434 121.854 120.400 0.033 0.000 2.265 304 D HA -0.046 4.593 4.640 -0.001 0.000 0.208 304 D C 0.640 176.964 176.300 0.039 0.000 0.977 304 D CA 1.351 55.372 54.000 0.035 0.000 0.871 304 D CB -0.154 40.670 40.800 0.041 0.000 0.925 304 D HN 0.709 nan 8.370 nan 0.000 0.485 305 D N -0.381 120.049 120.400 0.049 0.000 2.339 305 D HA 0.006 4.646 4.640 -0.001 0.000 0.241 305 D C 1.165 177.493 176.300 0.048 0.000 1.183 305 D CA -0.104 53.928 54.000 0.053 0.000 0.859 305 D CB 0.779 41.624 40.800 0.074 0.000 1.067 305 D HN -0.097 nan 8.370 nan 0.000 0.484 306 R N 3.291 123.815 120.500 0.040 0.000 2.148 306 R HA -0.016 4.323 4.340 -0.001 0.000 0.223 306 R C 1.530 177.856 176.300 0.043 0.000 1.088 306 R CA 0.442 56.565 56.100 0.037 0.000 0.985 306 R CB -1.154 29.163 30.300 0.029 0.000 0.880 306 R HN 0.490 nan 8.270 nan 0.000 0.451 307 N N 0.569 119.298 118.700 0.049 0.000 2.188 307 N HA -0.096 4.643 4.740 -0.001 0.000 0.184 307 N C 1.931 177.479 175.510 0.064 0.000 1.018 307 N CA 1.505 54.588 53.050 0.056 0.000 0.858 307 N CB -0.765 37.757 38.487 0.059 0.000 0.989 307 N HN 0.433 nan 8.380 nan 0.000 0.426 308 C N 1.856 121.199 119.300 0.071 0.000 2.413 308 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 308 C C 2.737 177.764 174.990 0.062 0.000 1.228 308 C CA 0.857 59.919 59.018 0.074 0.000 1.731 308 C CB -0.867 26.921 27.740 0.079 0.000 2.042 308 C HN 0.414 nan 8.230 nan 0.000 0.468 309 R N 0.340 120.872 120.500 0.053 0.000 2.091 309 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 309 R C 2.468 178.799 176.300 0.052 0.000 1.136 309 R CA 1.800 57.928 56.100 0.047 0.000 0.959 309 R CB -0.315 30.007 30.300 0.038 0.000 0.856 309 R HN 0.612 nan 8.270 nan 0.000 0.437 310 K N 0.095 120.525 120.400 0.051 0.000 2.057 310 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 310 K C 2.217 178.855 176.600 0.064 0.000 1.049 310 K CA 1.362 57.679 56.287 0.051 0.000 0.931 310 K CB -0.041 32.487 32.500 0.045 0.000 0.714 310 K HN -0.002 nan 8.250 nan 0.000 0.440 311 Q N 1.203 121.046 119.800 0.071 0.000 2.084 311 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 311 Q C 1.856 177.924 176.000 0.113 0.000 0.978 311 Q CA 1.597 57.452 55.803 0.086 0.000 0.844 311 Q CB 0.049 28.835 28.738 0.080 0.000 0.898 311 Q HN 0.288 nan 8.270 nan 0.000 0.426 312 Q N -0.397 119.463 119.800 0.100 0.000 2.061 312 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 312 Q C 1.911 177.996 176.000 0.141 0.000 0.984 312 Q CA 1.604 57.483 55.803 0.127 0.000 0.846 312 Q CB -0.172 28.618 28.738 0.085 0.000 0.902 312 Q HN 0.270 nan 8.270 nan 0.000 0.421 313 E N 0.783 121.038 120.200 0.092 0.000 2.152 313 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 313 E C 1.705 178.345 176.600 0.067 0.000 0.983 313 E CA 0.980 57.420 56.400 0.067 0.000 0.818 313 E CB 0.103 29.831 29.700 0.045 0.000 0.758 313 E HN 0.243 nan 8.360 nan 0.000 0.467 314 E N -0.555 119.697 120.200 0.086 0.000 2.072 314 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 314 E C 1.902 178.565 176.600 0.106 0.000 0.985 314 E CA 0.992 57.442 56.400 0.083 0.000 0.801 314 E CB -0.473 29.279 29.700 0.087 0.000 0.750 314 E HN 0.411 nan 8.360 nan 0.000 0.452 315 Y N 2.054 122.372 120.300 0.029 0.000 2.200 315 Y HA -0.150 4.400 4.550 -0.001 0.000 0.290 315 Y C 2.092 178.005 175.900 0.021 0.000 1.137 315 Y CA 1.529 59.647 58.100 0.030 0.000 1.163 315 Y CB 0.048 38.528 38.460 0.034 0.000 0.988 315 Y HN -0.121 nan 8.280 nan 0.000 0.518 316 K N 0.106 120.486 120.400 -0.033 0.000 2.147 316 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 316 K C 2.102 178.627 176.600 -0.124 0.000 1.049 316 K CA 1.346 57.568 56.287 -0.109 0.000 0.936 316 K CB -0.076 32.423 32.500 -0.003 0.000 0.722 316 K HN 0.313 nan 8.250 nan 0.000 0.446 317 K N 0.906 121.263 120.400 -0.072 0.000 1.991 317 K HA -0.174 4.145 4.320 -0.001 0.000 0.212 317 K C 2.335 178.878 176.600 -0.095 0.000 1.049 317 K CA 1.553 57.804 56.287 -0.059 0.000 0.932 317 K CB -0.112 32.375 32.500 -0.021 0.000 0.717 317 K HN -0.119 nan 8.250 nan 0.000 0.441 318 K N 0.419 120.749 120.400 -0.117 0.000 2.015 318 K HA -0.175 4.144 4.320 -0.001 0.000 0.216 318 K C 2.311 178.807 176.600 -0.173 0.000 1.052 318 K CA 1.864 58.075 56.287 -0.126 0.000 0.937 318 K CB -1.285 31.151 32.500 -0.108 0.000 0.719 318 K HN 0.364 nan 8.250 nan 0.000 0.446 319 V N -2.535 117.190 119.914 -0.314 0.000 2.227 319 V HA 0.159 4.278 4.120 -0.001 0.000 0.238 319 V C 1.924 177.931 176.094 -0.145 0.000 1.039 319 V CA 1.983 64.129 62.300 -0.257 0.000 0.990 319 V CB -1.613 29.985 31.823 -0.375 0.000 0.635 319 V HN 0.779 nan 8.190 nan 0.000 0.453 320 A N 0.471 123.209 122.820 -0.136 0.000 4.284 320 A HA -0.134 4.185 4.320 -0.001 0.000 0.264 320 A C 1.109 178.660 177.584 -0.055 0.000 0.856 320 A CA 1.711 53.701 52.037 -0.079 0.000 1.165 320 A CB -2.181 16.782 19.000 -0.063 0.000 1.059 320 A HN 2.482 nan 8.150 nan 0.000 0.803 321 A N -1.043 121.744 122.820 -0.055 0.000 2.483 321 A HA 0.723 5.042 4.320 -0.001 0.000 0.308 321 A C 0.141 177.707 177.584 -0.029 0.000 1.291 321 A CA 0.264 52.281 52.037 -0.034 0.000 0.774 321 A CB 0.072 19.057 19.000 -0.026 0.000 1.134 321 A HN 1.864 nan 8.150 nan 0.000 0.471 326 E N 0.189 120.382 120.200 -0.011 0.000 2.242 326 E HA 0.821 5.170 4.350 -0.001 0.000 0.275 326 E C -0.128 176.460 176.600 -0.021 0.000 1.002 326 E CA -0.150 56.242 56.400 -0.013 0.000 0.841 326 E CB 1.902 31.597 29.700 -0.009 0.000 1.109 326 E HN 1.204 nan 8.360 nan 0.000 0.394 327 V N 2.357 122.258 119.914 -0.021 0.000 2.743 327 V HA 0.328 4.447 4.120 -0.001 0.000 0.301 327 V C 0.708 176.790 176.094 -0.020 0.000 1.057 327 V CA -0.510 61.774 62.300 -0.026 0.000 1.006 327 V CB 1.510 33.315 31.823 -0.029 0.000 1.024 327 V HN 0.817 nan 8.190 nan 0.000 0.473 328 I N 3.882 124.439 120.570 -0.021 0.000 2.683 328 I HA 0.035 4.204 4.170 -0.001 0.000 0.286 328 I C 0.663 176.771 176.117 -0.015 0.000 1.175 328 I CA 0.140 61.431 61.300 -0.015 0.000 1.429 328 I CB 0.317 38.309 38.000 -0.013 0.000 1.371 328 I HN 0.635 nan 8.210 nan 0.000 0.569 329 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 329 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 329 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 329 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481