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_A 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 LLVQGETR 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 0.000 176.017 176.300 -0.471 0.000 1.140 1 M CA 0.000 54.940 55.300 -0.599 0.000 0.988 1 M CB 0.000 31.743 32.600 -1.428 0.000 1.302 2 T N 2.318 116.664 114.554 -0.346 0.000 2.902 2 T HA 0.304 4.653 4.350 -0.001 0.000 0.301 2 T C 0.668 175.280 174.700 -0.148 0.000 1.012 2 T CA 0.302 62.293 62.100 -0.181 0.000 1.151 2 T CB -0.026 68.770 68.868 -0.121 0.000 0.946 2 T HN 0.758 nan 8.240 nan 0.000 0.542 3 T N 2.117 116.685 114.554 0.024 0.000 2.908 3 T HA 0.221 4.571 4.350 -0.001 0.000 0.325 3 T C -0.268 174.491 174.700 0.098 0.000 1.092 3 T CA -0.618 61.573 62.100 0.151 0.000 1.125 3 T CB 0.533 69.470 68.868 0.116 0.000 1.016 3 T HN 0.764 nan 8.240 nan 0.000 0.550 4 Q N 0.950 120.835 119.800 0.142 0.000 2.327 4 Q HA 0.563 4.903 4.340 -0.001 0.000 0.265 4 Q C -0.962 175.079 176.000 0.069 0.000 0.993 4 Q CA -0.901 54.952 55.803 0.083 0.000 0.885 4 Q CB 1.537 30.320 28.738 0.075 0.000 1.379 4 Q HN 1.150 nan 8.270 nan 0.000 0.408 5 A N 4.093 126.931 122.820 0.031 0.000 2.448 5 A HA 0.505 4.824 4.320 -0.001 0.000 0.239 5 A C -2.299 175.271 177.584 -0.022 0.000 1.080 5 A CA -0.846 51.192 52.037 0.002 0.000 0.779 5 A CB -0.361 18.634 19.000 -0.007 0.000 1.026 5 A HN 0.613 nan 8.150 nan 0.000 0.499 6 P HA 0.285 nan 4.420 nan 0.000 0.271 6 P C -0.357 176.830 177.300 -0.189 0.000 1.216 6 P CA 0.369 63.384 63.100 -0.142 0.000 0.771 6 P CB 0.961 32.540 31.700 -0.202 0.000 0.864 7 T N 2.983 117.411 114.554 -0.211 0.000 2.993 7 T HA 0.508 4.857 4.350 -0.001 0.000 0.312 7 T C -1.174 173.408 174.700 -0.196 0.000 1.115 7 T CA -0.653 61.338 62.100 -0.181 0.000 1.027 7 T CB 0.131 68.978 68.868 -0.034 0.000 1.116 7 T HN -0.032 nan 8.240 nan 0.000 0.464 8 F N 3.916 123.879 119.950 0.020 0.000 2.494 8 F HA 0.209 4.735 4.527 -0.002 0.000 0.369 8 F C 2.289 178.127 175.800 0.062 0.000 1.098 8 F CA -0.194 57.828 58.000 0.037 0.000 1.154 8 F CB 0.849 39.855 39.000 0.011 0.000 1.103 8 F HN 0.754 nan 8.300 nan 0.000 0.549 9 T N -0.500 114.194 114.554 0.233 0.000 2.942 9 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 9 T C 0.546 175.345 174.700 0.165 0.000 1.062 9 T CA 0.580 62.782 62.100 0.170 0.000 1.139 9 T CB -0.083 68.869 68.868 0.139 0.000 0.883 9 T HN 0.593 nan 8.240 nan 0.000 0.468 10 Q N 1.582 121.522 119.800 0.233 0.000 2.294 10 Q HA 0.509 4.848 4.340 -0.001 0.000 0.264 10 Q C -3.211 172.902 176.000 0.189 0.000 0.992 10 Q CA -2.356 53.554 55.803 0.179 0.000 0.747 10 Q CB 2.454 31.279 28.738 0.145 0.000 1.262 10 Q HN 0.086 nan 8.270 nan 0.000 0.452 11 P HA 0.087 nan 4.420 nan 0.000 0.275 11 P C -0.266 177.002 177.300 -0.053 0.000 1.266 11 P CA -0.396 62.644 63.100 -0.100 0.000 0.793 11 P CB 0.709 32.321 31.700 -0.145 0.000 1.074 12 L N 0.187 121.329 121.223 -0.136 0.000 2.482 12 L HA 0.045 4.384 4.340 -0.001 0.000 0.273 12 L C 1.052 177.977 176.870 0.092 0.000 1.228 12 L CA 0.597 55.466 54.840 0.048 0.000 0.827 12 L CB -0.288 41.792 42.059 0.036 0.000 1.099 12 L HN 0.378 nan 8.230 nan 0.000 0.494 13 Q N 0.372 120.282 119.800 0.183 0.000 2.387 13 Q HA 0.362 4.702 4.340 -0.001 0.000 0.273 13 Q C -0.812 175.323 176.000 0.225 0.000 1.089 13 Q CA -0.738 55.151 55.803 0.142 0.000 0.824 13 Q CB 2.426 31.209 28.738 0.074 0.000 1.367 13 Q HN 0.623 nan 8.270 nan 0.000 0.443 14 S N 0.324 116.119 115.700 0.158 0.000 2.600 14 S HA 0.369 4.838 4.470 -0.001 0.000 0.265 14 S C -0.490 174.110 174.600 -0.001 0.000 1.325 14 S CA -0.491 57.807 58.200 0.164 0.000 1.002 14 S CB 0.746 64.014 63.200 0.112 0.000 0.921 14 S HN 0.353 nan 8.310 nan 0.000 0.554 15 V N 2.236 122.107 119.914 -0.073 0.000 2.655 15 V HA 0.326 4.445 4.120 -0.001 0.000 0.301 15 V C -0.841 175.167 176.094 -0.143 0.000 1.082 15 V CA -0.614 61.544 62.300 -0.237 0.000 0.899 15 V CB 1.958 33.391 31.823 -0.651 0.000 1.014 15 V HN 0.622 nan 8.190 nan 0.000 0.429 16 V N 5.829 125.680 119.914 -0.105 0.000 2.384 16 V HA 0.667 4.787 4.120 -0.001 0.000 0.287 16 V C -0.361 175.684 176.094 -0.082 0.000 1.020 16 V CA -0.312 61.948 62.300 -0.067 0.000 0.850 16 V CB 1.923 33.724 31.823 -0.038 0.000 0.987 16 V HN 0.611 nan 8.190 nan 0.000 0.436 17 V N 6.733 126.601 119.914 -0.075 0.000 2.962 17 V HA 0.579 4.699 4.120 -0.001 0.000 0.313 17 V C -0.576 175.489 176.094 -0.047 0.000 1.099 17 V CA -0.718 61.537 62.300 -0.075 0.000 0.971 17 V CB 2.517 34.278 31.823 -0.104 0.000 1.028 17 V HN 0.722 nan 8.190 nan 0.000 0.430 18 L N 3.304 124.503 121.223 -0.041 0.000 2.349 18 L HA 0.431 4.770 4.340 -0.001 0.000 0.275 18 L C 0.579 177.433 176.870 -0.026 0.000 1.115 18 L CA -0.138 54.686 54.840 -0.028 0.000 0.820 18 L CB 1.040 43.085 42.059 -0.024 0.000 1.135 18 L HN 0.747 nan 8.230 nan 0.000 0.445 19 E N 2.073 122.263 120.200 -0.016 0.000 2.708 19 E HA 0.024 4.374 4.350 -0.001 0.000 0.260 19 E C 1.066 177.658 176.600 -0.014 0.000 0.937 19 E CA 1.193 57.586 56.400 -0.012 0.000 0.953 19 E CB 0.232 29.930 29.700 -0.005 0.000 0.915 19 E HN 0.783 nan 8.360 nan 0.000 0.487 20 G N 2.852 111.642 108.800 -0.015 0.000 2.175 20 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 20 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 20 G C 0.261 175.147 174.900 -0.023 0.000 0.982 20 G CA 0.198 45.288 45.100 -0.016 0.000 0.641 20 G HN 0.576 nan 8.290 nan 0.000 0.527 21 S N 0.112 115.793 115.700 -0.031 0.000 2.687 21 S HA 0.667 5.137 4.470 -0.001 0.000 0.283 21 S C 0.518 175.086 174.600 -0.053 0.000 1.170 21 S CA 0.078 58.253 58.200 -0.041 0.000 1.008 21 S CB 1.316 64.489 63.200 -0.046 0.000 1.026 21 S HN 0.370 nan 8.310 nan 0.000 0.541 22 T N 2.572 117.090 114.554 -0.060 0.000 2.851 22 T HA 0.476 4.826 4.350 -0.001 0.000 0.298 22 T C -0.078 174.555 174.700 -0.113 0.000 0.977 22 T CA -0.240 61.814 62.100 -0.076 0.000 1.126 22 T CB 0.566 69.394 68.868 -0.067 0.000 0.916 22 T HN 0.637 nan 8.240 nan 0.000 0.529 23 A N 3.413 126.147 122.820 -0.144 0.000 2.303 23 A HA 0.660 4.979 4.320 -0.001 0.000 0.320 23 A C 0.178 177.606 177.584 -0.259 0.000 1.192 23 A CA -0.725 51.169 52.037 -0.237 0.000 0.821 23 A CB 0.775 19.613 19.000 -0.270 0.000 1.188 23 A HN 0.711 nan 8.150 nan 0.000 0.492 24 T N 2.443 116.810 114.554 -0.312 0.000 2.809 24 T HA 0.534 4.884 4.350 -0.001 0.000 0.284 24 T C -0.942 173.567 174.700 -0.318 0.000 0.992 24 T CA 0.093 62.054 62.100 -0.232 0.000 0.957 24 T CB 0.204 68.994 68.868 -0.131 0.000 0.942 24 T HN 0.377 nan 8.240 nan 0.000 0.439 25 F N 3.191 123.068 119.950 -0.123 0.000 2.426 25 F HA 0.465 4.992 4.527 -0.000 0.000 0.348 25 F C 0.713 176.574 175.800 0.103 0.000 1.124 25 F CA -0.736 57.256 58.000 -0.012 0.000 1.008 25 F CB 1.284 40.272 39.000 -0.019 0.000 1.139 25 F HN 0.576 nan 8.300 nan 0.000 0.452 26 E N 3.162 123.578 120.200 0.361 0.000 2.393 26 E HA 0.909 5.258 4.350 -0.001 0.000 0.273 26 E C -1.931 174.864 176.600 0.325 0.000 0.918 26 E CA -1.233 55.379 56.400 0.353 0.000 0.773 26 E CB 2.493 32.326 29.700 0.222 0.000 1.275 26 E HN 0.604 nan 8.360 nan 0.000 0.451 27 A N 1.292 124.297 122.820 0.310 0.000 2.606 27 A HA 0.536 4.856 4.320 -0.001 0.000 0.293 27 A C -2.017 175.741 177.584 0.289 0.000 1.082 27 A CA -0.693 51.504 52.037 0.267 0.000 0.685 27 A CB 1.566 20.695 19.000 0.214 0.000 1.284 27 A HN 0.752 nan 8.150 nan 0.000 0.408 28 H N -0.093 119.113 119.070 0.227 0.000 2.505 28 H HA 0.758 5.313 4.556 -0.001 0.000 0.338 28 H C -0.997 174.446 175.328 0.192 0.000 1.057 28 H CA -0.183 55.987 56.048 0.203 0.000 1.202 28 H CB 0.955 30.812 29.762 0.158 0.000 1.466 28 H HN 0.552 nan 8.280 nan 0.000 0.499 29 I N 3.464 124.081 120.570 0.077 0.000 2.608 29 I HA 0.357 4.527 4.170 -0.001 0.000 0.295 29 I C -0.511 175.643 176.117 0.062 0.000 1.049 29 I CA -0.656 60.628 61.300 -0.026 0.000 1.063 29 I CB 2.032 39.906 38.000 -0.210 0.000 1.248 29 I HN 0.589 nan 8.210 nan 0.000 0.424 30 S N 3.059 118.785 115.700 0.043 0.000 2.634 30 S HA 1.026 5.496 4.470 -0.001 0.000 0.296 30 S C -0.398 174.229 174.600 0.044 0.000 1.104 30 S CA -0.755 57.497 58.200 0.087 0.000 0.920 30 S CB 2.409 65.684 63.200 0.124 0.000 1.111 30 S HN 1.214 nan 8.310 nan 0.000 0.493 31 G N -0.211 108.644 108.800 0.091 0.000 2.352 31 G HA2 0.392 4.351 3.960 -0.001 0.000 0.305 31 G HA3 0.392 4.351 3.960 -0.001 0.000 0.305 31 G C -2.131 172.864 174.900 0.158 0.000 1.537 31 G CA -0.941 44.217 45.100 0.096 0.000 0.959 31 G HN 0.828 nan 8.290 nan 0.000 0.668 32 F N 1.727 121.673 119.950 -0.005 0.000 2.557 32 F HA 0.677 5.203 4.527 -0.001 0.000 0.316 32 F C -2.251 173.545 175.800 -0.005 0.000 1.141 32 F CA -1.851 56.146 58.000 -0.004 0.000 0.922 32 F CB 3.031 42.029 39.000 -0.004 0.000 1.194 32 F HN 0.338 nan 8.300 nan 0.000 0.443 33 P HA 0.030 nan 4.420 nan 0.000 0.270 33 P C -0.677 176.409 177.300 -0.358 0.000 1.223 33 P CA -0.152 62.546 63.100 -0.670 0.000 0.785 33 P CB 0.782 32.228 31.700 -0.422 0.000 0.923 34 V N 3.223 122.902 119.914 -0.392 0.000 2.625 34 V HA 0.010 4.129 4.120 -0.001 0.000 0.305 34 V C -2.143 173.932 176.094 -0.031 0.000 1.055 34 V CA -0.773 61.442 62.300 -0.141 0.000 1.209 34 V CB -0.737 30.980 31.823 -0.177 0.000 0.877 34 V HN 0.495 nan 8.190 nan 0.000 0.489 35 P HA 0.185 nan 4.420 nan 0.000 0.271 35 P C -0.764 176.603 177.300 0.110 0.000 1.233 35 P CA -0.137 62.987 63.100 0.041 0.000 0.789 35 P CB 0.394 32.078 31.700 -0.027 0.000 0.951 36 E N 0.817 121.035 120.200 0.031 0.000 2.227 36 E HA 0.377 4.726 4.350 -0.001 0.000 0.282 36 E C -0.841 175.738 176.600 -0.036 0.000 1.015 36 E CA -0.813 55.609 56.400 0.037 0.000 0.823 36 E CB 0.633 30.340 29.700 0.012 0.000 1.081 36 E HN 0.254 nan 8.360 nan 0.000 0.396 37 V N 1.087 120.963 119.914 -0.063 0.000 2.864 37 V HA 0.860 4.979 4.120 -0.001 0.000 0.314 37 V C -0.748 175.260 176.094 -0.144 0.000 1.073 37 V CA -0.627 61.541 62.300 -0.220 0.000 0.956 37 V CB 1.729 33.225 31.823 -0.545 0.000 1.023 37 V HN 0.713 nan 8.190 nan 0.000 0.435 38 S N 1.012 116.590 115.700 -0.202 0.000 2.537 38 S HA 0.715 5.184 4.470 -0.001 0.000 0.271 38 S C -1.702 172.749 174.600 -0.248 0.000 1.148 38 S CA -0.687 57.415 58.200 -0.162 0.000 0.868 38 S CB 1.011 64.126 63.200 -0.142 0.000 1.115 38 S HN 0.886 nan 8.310 nan 0.000 0.461 39 W N 1.053 122.190 121.300 -0.271 0.000 2.606 39 W HA 0.792 5.452 4.660 -0.001 0.000 0.332 39 W C -1.069 175.200 176.519 -0.417 0.000 1.052 39 W CA -0.545 56.699 57.345 -0.169 0.000 1.223 39 W CB 1.213 30.621 29.460 -0.088 0.000 1.383 39 W HN 0.588 nan 8.180 nan 0.000 0.524 40 F N 1.659 121.694 119.950 0.142 0.000 2.576 40 F HA 0.527 5.053 4.527 -0.001 0.000 0.313 40 F C -0.036 175.673 175.800 -0.151 0.000 1.078 40 F CA -1.382 56.614 58.000 -0.008 0.000 0.921 40 F CB 2.060 41.029 39.000 -0.050 0.000 1.232 40 F HN 0.082 nan 8.300 nan 0.000 0.459 41 R N 1.909 122.371 120.500 -0.063 0.000 2.439 41 R HA 0.270 4.609 4.340 -0.001 0.000 0.310 41 R C -1.118 175.075 176.300 -0.178 0.000 0.955 41 R CA -0.413 55.455 56.100 -0.387 0.000 0.853 41 R CB 0.926 30.869 30.300 -0.594 0.000 1.171 41 R HN 0.788 nan 8.270 nan 0.000 0.449 42 D N 3.786 124.081 120.400 -0.175 0.000 2.704 42 D HA -0.205 4.435 4.640 -0.001 0.000 0.232 42 D C 0.882 177.159 176.300 -0.038 0.000 1.183 42 D CA 1.858 55.808 54.000 -0.084 0.000 0.647 42 D CB -0.827 39.932 40.800 -0.068 0.000 1.013 42 D HN 1.080 nan 8.370 nan 0.000 0.415 43 G N -0.665 108.120 108.800 -0.027 0.000 2.353 43 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.258 43 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.258 43 G C 0.290 175.276 174.900 0.143 0.000 1.013 43 G CA 0.582 45.659 45.100 -0.039 0.000 0.622 43 G HN 0.445 nan 8.290 nan 0.000 0.535 44 Q N 0.639 120.537 119.800 0.163 0.000 2.288 44 Q HA 0.596 4.936 4.340 -0.001 0.000 0.254 44 Q C 0.596 176.737 176.000 0.235 0.000 0.932 44 Q CA -0.537 55.380 55.803 0.189 0.000 0.902 44 Q CB 1.887 30.662 28.738 0.062 0.000 1.203 44 Q HN 0.377 nan 8.270 nan 0.000 0.415 45 V N 3.203 123.175 119.914 0.096 0.000 2.963 45 V HA 0.091 4.211 4.120 -0.001 0.000 0.306 45 V C 0.127 176.114 176.094 -0.178 0.000 1.077 45 V CA 0.049 62.137 62.300 -0.354 0.000 1.124 45 V CB 0.492 32.045 31.823 -0.450 0.000 0.987 45 V HN 0.637 nan 8.190 nan 0.000 0.487 46 I N 5.955 126.407 120.570 -0.197 0.000 2.359 46 I HA 0.497 4.666 4.170 -0.001 0.000 0.294 46 I C 0.220 176.298 176.117 -0.066 0.000 0.987 46 I CA 0.203 61.454 61.300 -0.081 0.000 1.225 46 I CB 1.645 39.629 38.000 -0.027 0.000 1.366 46 I HN 0.823 nan 8.210 nan 0.000 0.466 47 S N 1.616 117.291 115.700 -0.042 0.000 2.794 47 S HA 0.331 4.801 4.470 -0.001 0.000 0.299 47 S C 0.596 175.184 174.600 -0.021 0.000 1.179 47 S CA -0.068 58.113 58.200 -0.031 0.000 0.838 47 S CB 1.415 64.599 63.200 -0.028 0.000 1.206 47 S HN 0.663 nan 8.310 nan 0.000 0.523 48 T N -1.177 113.368 114.554 -0.016 0.000 3.118 48 T HA 0.087 4.436 4.350 -0.001 0.000 0.260 48 T C 1.410 176.106 174.700 -0.008 0.000 1.139 48 T CA 1.087 63.180 62.100 -0.012 0.000 1.085 48 T CB -0.598 68.263 68.868 -0.011 0.000 0.934 48 T HN 0.402 nan 8.240 nan 0.000 0.518 49 S N 1.588 117.283 115.700 -0.008 0.000 2.470 49 S HA 0.005 4.474 4.470 -0.001 0.000 0.225 49 S C 2.298 176.896 174.600 -0.003 0.000 1.006 49 S CA 1.101 59.298 58.200 -0.005 0.000 0.934 49 S CB -0.193 63.003 63.200 -0.006 0.000 0.778 49 S HN 0.904 nan 8.310 nan 0.000 0.517 50 T N -1.475 113.075 114.554 -0.005 0.000 3.015 50 T HA 0.362 4.711 4.350 -0.001 0.000 0.250 50 T C 0.484 175.188 174.700 0.007 0.000 1.057 50 T CA -0.021 62.078 62.100 -0.002 0.000 1.066 50 T CB 0.002 68.864 68.868 -0.009 0.000 0.959 50 T HN 0.200 nan 8.240 nan 0.000 0.488 51 L N 2.763 123.991 121.223 0.007 0.000 2.502 51 L HA 0.393 4.732 4.340 -0.001 0.000 0.249 51 L C -2.720 174.155 176.870 0.008 0.000 1.446 51 L CA -2.318 52.534 54.840 0.020 0.000 0.887 51 L CB 1.836 43.916 42.059 0.036 0.000 1.126 51 L HN 0.019 nan 8.230 nan 0.000 0.509 52 P HA 0.124 nan 4.420 nan 0.000 0.263 52 P C 0.735 178.033 177.300 -0.003 0.000 1.195 52 P CA 1.075 64.175 63.100 -0.000 0.000 0.762 52 P CB 1.401 33.102 31.700 0.002 0.000 0.799 53 G N 2.416 111.210 108.800 -0.009 0.000 2.561 53 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.203 53 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.203 53 G C 0.086 174.971 174.900 -0.025 0.000 1.101 53 G CA -0.063 45.028 45.100 -0.015 0.000 0.711 53 G HN 0.650 nan 8.290 nan 0.000 0.511 54 V N 0.569 120.466 119.914 -0.028 0.000 2.726 54 V HA 0.395 4.514 4.120 -0.001 0.000 0.304 54 V C 0.341 176.399 176.094 -0.059 0.000 1.115 54 V CA 0.984 63.252 62.300 -0.053 0.000 1.264 54 V CB 0.386 32.171 31.823 -0.063 0.000 0.867 54 V HN 0.683 nan 8.190 nan 0.000 0.498 55 Q N 3.536 123.291 119.800 -0.075 0.000 2.252 55 Q HA 0.893 5.232 4.340 -0.001 0.000 0.256 55 Q C -0.636 175.300 176.000 -0.107 0.000 1.020 55 Q CA -0.773 54.992 55.803 -0.064 0.000 0.913 55 Q CB 2.246 30.957 28.738 -0.044 0.000 1.286 55 Q HN 0.845 nan 8.270 nan 0.000 0.480 56 I N 0.791 121.321 120.570 -0.067 0.000 2.744 56 I HA 0.219 4.389 4.170 -0.001 0.000 0.285 56 I C -1.335 174.815 176.117 0.055 0.000 1.530 56 I CA -0.404 60.850 61.300 -0.077 0.000 1.064 56 I CB 1.876 39.808 38.000 -0.112 0.000 1.429 56 I HN 0.709 nan 8.210 nan 0.000 0.425 57 S N 4.668 120.448 115.700 0.133 0.000 2.651 57 S HA 0.845 5.314 4.470 -0.001 0.000 0.279 57 S C -1.393 173.411 174.600 0.341 0.000 1.148 57 S CA -0.692 57.622 58.200 0.190 0.000 0.837 57 S CB 3.095 66.369 63.200 0.124 0.000 1.138 57 S HN 0.518 nan 8.310 nan 0.000 0.478 58 F N 2.249 122.253 119.950 0.090 0.000 3.228 58 F HA 0.598 5.125 4.527 -0.001 0.000 0.385 58 F C -0.910 174.905 175.800 0.025 0.000 1.247 58 F CA -0.577 57.465 58.000 0.069 0.000 1.211 58 F CB 1.096 40.141 39.000 0.075 0.000 1.719 58 F HN 0.991 nan 8.300 nan 0.000 0.630 59 S N 3.001 118.690 115.700 -0.017 0.000 2.536 59 S HA 0.509 4.978 4.470 -0.001 0.000 0.287 59 S C -0.690 173.831 174.600 -0.132 0.000 1.101 59 S CA -0.678 57.426 58.200 -0.160 0.000 0.950 59 S CB 2.057 65.224 63.200 -0.055 0.000 1.056 59 S HN 0.414 nan 8.310 nan 0.000 0.481 60 D N 1.436 121.729 120.400 -0.179 0.000 2.704 60 D HA -0.148 4.491 4.640 -0.001 0.000 0.232 60 D C 1.292 177.536 176.300 -0.092 0.000 1.183 60 D CA 2.265 56.212 54.000 -0.090 0.000 0.647 60 D CB -1.414 39.388 40.800 0.003 0.000 1.013 60 D HN 1.682 nan 8.370 nan 0.000 0.415 61 G N -0.481 108.210 108.800 -0.181 0.000 2.179 61 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.260 61 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.260 61 G C 0.386 175.061 174.900 -0.374 0.000 0.977 61 G CA 0.351 45.319 45.100 -0.220 0.000 0.641 61 G HN 0.462 nan 8.290 nan 0.000 0.533 62 R N 1.008 121.471 120.500 -0.061 0.000 2.220 62 R HA 0.668 5.008 4.340 -0.001 0.000 0.340 62 R C 0.584 177.092 176.300 0.347 0.000 1.076 62 R CA 0.824 56.990 56.100 0.110 0.000 0.920 62 R CB 1.114 31.501 30.300 0.146 0.000 1.062 62 R HN 0.589 nan 8.270 nan 0.000 0.469 63 A N 3.051 126.039 122.820 0.280 0.000 2.306 63 A HA 0.724 5.044 4.320 -0.001 0.000 0.330 63 A C -0.576 177.282 177.584 0.456 0.000 1.146 63 A CA -0.532 51.698 52.037 0.322 0.000 0.827 63 A CB 0.943 19.966 19.000 0.038 0.000 1.178 63 A HN 0.578 nan 8.150 nan 0.000 0.490 64 K N 1.269 121.998 120.400 0.548 0.000 2.579 64 K HA 0.450 4.769 4.320 -0.001 0.000 0.257 64 K C -2.489 174.054 176.600 -0.095 0.000 0.950 64 K CA -0.376 56.065 56.287 0.257 0.000 0.862 64 K CB 1.386 33.984 32.500 0.164 0.000 1.317 64 K HN 0.736 nan 8.250 nan 0.000 0.436 65 L N 3.046 124.024 121.223 -0.410 0.000 2.409 65 L HA 0.617 4.957 4.340 -0.001 0.000 0.272 65 L C -1.508 175.194 176.870 -0.279 0.000 0.980 65 L CA -0.175 54.273 54.840 -0.653 0.000 0.826 65 L CB 2.280 43.463 42.059 -1.461 0.000 1.268 65 L HN 0.638 nan 8.230 nan 0.000 0.407 66 T N 5.678 120.113 114.554 -0.198 0.000 2.809 66 T HA 0.525 4.874 4.350 -0.001 0.000 0.284 66 T C -0.317 174.319 174.700 -0.106 0.000 0.992 66 T CA -0.212 61.810 62.100 -0.129 0.000 0.957 66 T CB 1.300 70.115 68.868 -0.090 0.000 0.942 66 T HN 0.364 nan 8.240 nan 0.000 0.439 67 I N 5.470 125.982 120.570 -0.097 0.000 2.297 67 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 67 I C -1.574 174.508 176.117 -0.059 0.000 1.033 67 I CA -2.273 58.989 61.300 -0.063 0.000 1.253 67 I CB 1.518 39.492 38.000 -0.044 0.000 1.396 67 I HN 0.394 nan 8.210 nan 0.000 0.476 68 P HA -0.197 nan 4.420 nan 0.000 0.215 68 P C 0.068 177.347 177.300 -0.035 0.000 1.163 68 P CA 1.197 64.275 63.100 -0.038 0.000 0.894 68 P CB 0.281 31.964 31.700 -0.028 0.000 0.791 69 A N -1.004 121.800 122.820 -0.027 0.000 2.943 69 A HA 0.445 4.765 4.320 -0.001 0.000 0.327 69 A C -0.192 177.382 177.584 -0.017 0.000 1.141 69 A CA -0.666 51.357 52.037 -0.023 0.000 0.773 69 A CB -0.036 18.954 19.000 -0.016 0.000 1.143 69 A HN 0.011 nan 8.150 nan 0.000 0.463 70 V N 0.910 120.809 119.914 -0.025 0.000 2.928 70 V HA 0.522 4.641 4.120 -0.001 0.000 0.307 70 V C 0.497 176.590 176.094 -0.001 0.000 1.105 70 V CA 0.793 63.085 62.300 -0.014 0.000 1.223 70 V CB 0.277 32.082 31.823 -0.030 0.000 0.930 70 V HN 1.095 nan 8.190 nan 0.000 0.499 71 T N 1.063 115.625 114.554 0.014 0.000 2.949 71 T HA 0.485 4.834 4.350 -0.001 0.000 0.287 71 T C 0.602 175.318 174.700 0.026 0.000 1.034 71 T CA -0.807 61.303 62.100 0.017 0.000 1.018 71 T CB 1.735 70.616 68.868 0.021 0.000 1.135 71 T HN 0.659 nan 8.240 nan 0.000 0.532 72 K N 0.080 120.495 120.400 0.024 0.000 2.362 72 K HA 0.046 4.366 4.320 -0.001 0.000 0.200 72 K C 2.229 178.854 176.600 0.043 0.000 1.046 72 K CA 0.907 57.212 56.287 0.030 0.000 0.952 72 K CB -0.457 32.057 32.500 0.023 0.000 0.753 72 K HN 0.724 nan 8.250 nan 0.000 0.466 73 A N 1.510 124.356 122.820 0.043 0.000 2.014 73 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 73 A C 1.575 179.205 177.584 0.077 0.000 1.163 73 A CA 1.098 53.164 52.037 0.050 0.000 0.652 73 A CB -0.465 18.558 19.000 0.039 0.000 0.808 73 A HN 0.387 nan 8.150 nan 0.000 0.449 74 N N 0.364 119.120 118.700 0.094 0.000 2.512 74 N HA -0.016 4.723 4.740 -0.001 0.000 0.183 74 N C -0.102 175.555 175.510 0.244 0.000 1.073 74 N CA 0.069 53.215 53.050 0.160 0.000 0.911 74 N CB -0.011 38.556 38.487 0.133 0.000 0.964 74 N HN 0.254 nan 8.380 nan 0.000 0.447 75 S N 0.324 116.126 115.700 0.171 0.000 2.537 75 S HA 0.400 4.869 4.470 -0.001 0.000 0.286 75 S C 0.673 175.415 174.600 0.237 0.000 1.299 75 S CA -0.197 58.119 58.200 0.194 0.000 1.067 75 S CB 1.158 64.425 63.200 0.112 0.000 0.864 75 S HN 0.482 nan 8.310 nan 0.000 0.494 76 G N 2.322 111.329 108.800 0.345 0.000 2.317 76 G HA2 0.283 4.243 3.960 -0.001 0.000 0.293 76 G HA3 0.283 4.243 3.960 -0.001 0.000 0.293 76 G C -1.627 173.452 174.900 0.298 0.000 1.287 76 G CA -1.130 44.106 45.100 0.228 0.000 0.850 76 G HN 0.545 nan 8.290 nan 0.000 0.515 77 R N 0.053 120.613 120.500 0.100 0.000 2.248 77 R HA 0.409 4.749 4.340 -0.001 0.000 0.328 77 R C -1.139 175.141 176.300 -0.033 0.000 1.067 77 R CA -0.102 56.047 56.100 0.081 0.000 0.924 77 R CB 0.392 30.694 30.300 0.005 0.000 1.013 77 R HN 0.434 nan 8.270 nan 0.000 0.454 78 Y N 0.575 120.799 120.300 -0.126 0.000 2.341 78 Y HA 0.271 4.821 4.550 -0.000 0.000 0.337 78 Y C 0.360 176.157 175.900 -0.172 0.000 1.014 78 Y CA -0.207 57.765 58.100 -0.213 0.000 1.111 78 Y CB 2.106 40.160 38.460 -0.675 0.000 1.194 78 Y HN 0.452 nan 8.280 nan 0.000 0.462 79 S N 3.447 119.184 115.700 0.061 0.000 2.568 79 S HA 0.645 5.114 4.470 -0.001 0.000 0.293 79 S C -1.409 173.179 174.600 -0.021 0.000 1.089 79 S CA -0.861 57.336 58.200 -0.005 0.000 0.945 79 S CB 1.643 64.832 63.200 -0.019 0.000 1.077 79 S HN 0.558 nan 8.310 nan 0.000 0.485 80 L N 2.208 123.282 121.223 -0.248 0.000 2.376 80 L HA 0.566 4.906 4.340 -0.001 0.000 0.275 80 L C -0.741 176.053 176.870 -0.127 0.000 0.987 80 L CA -0.470 54.067 54.840 -0.505 0.000 0.828 80 L CB 1.508 43.056 42.059 -0.852 0.000 1.249 80 L HN 0.569 nan 8.230 nan 0.000 0.409 81 K N 3.628 123.993 120.400 -0.060 0.000 2.164 81 K HA 0.809 5.128 4.320 -0.001 0.000 0.258 81 K C -1.194 175.355 176.600 -0.086 0.000 0.951 81 K CA -0.466 55.834 56.287 0.022 0.000 0.844 81 K CB 1.906 34.470 32.500 0.106 0.000 1.099 81 K HN 0.632 nan 8.250 nan 0.000 0.435 82 A N 2.259 125.013 122.820 -0.111 0.000 2.353 82 A HA 0.483 4.802 4.320 -0.001 0.000 0.299 82 A C -0.870 176.635 177.584 -0.132 0.000 1.089 82 A CA -0.678 51.239 52.037 -0.199 0.000 0.736 82 A CB 1.272 20.043 19.000 -0.382 0.000 1.195 82 A HN 0.747 nan 8.150 nan 0.000 0.447 83 T N 0.298 114.801 114.554 -0.084 0.000 2.876 83 T HA 0.771 5.120 4.350 -0.001 0.000 0.289 83 T C -0.475 174.199 174.700 -0.044 0.000 1.014 83 T CA -0.633 61.434 62.100 -0.055 0.000 0.986 83 T CB 1.619 70.470 68.868 -0.029 0.000 1.021 83 T HN 1.044 nan 8.240 nan 0.000 0.458 84 N N 0.730 119.407 118.700 -0.038 0.000 3.387 84 N HA 0.490 5.229 4.740 -0.001 0.000 0.322 84 N C 1.457 176.956 175.510 -0.018 0.000 1.588 84 N CA -0.323 52.710 53.050 -0.029 0.000 0.778 84 N CB 0.123 38.590 38.487 -0.034 0.000 1.883 84 N HN 0.708 nan 8.380 nan 0.000 0.628 85 G N -0.471 108.322 108.800 -0.011 0.000 2.422 85 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 85 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 85 G C 0.773 175.675 174.900 0.003 0.000 1.146 85 G CA 1.074 46.173 45.100 -0.002 0.000 0.769 85 G HN 0.530 nan 8.290 nan 0.000 0.547 86 S N -0.038 115.667 115.700 0.008 0.000 2.603 86 S HA 0.444 4.913 4.470 -0.001 0.000 0.220 86 S C 0.917 175.517 174.600 -0.001 0.000 0.967 86 S CA 0.558 58.764 58.200 0.010 0.000 0.920 86 S CB 0.119 63.333 63.200 0.023 0.000 0.773 86 S HN 0.991 nan 8.310 nan 0.000 0.529 87 G N 0.768 109.562 108.800 -0.010 0.000 2.350 87 G HA2 0.355 4.314 3.960 -0.001 0.000 0.276 87 G HA3 0.355 4.314 3.960 -0.001 0.000 0.276 87 G C -2.060 172.821 174.900 -0.032 0.000 1.313 87 G CA -0.631 44.459 45.100 -0.017 0.000 0.903 87 G HN 0.309 nan 8.290 nan 0.000 0.490 88 Q N -1.034 118.744 119.800 -0.037 0.000 2.472 88 Q HA 0.736 5.076 4.340 -0.001 0.000 0.281 88 Q C -1.287 174.685 176.000 -0.047 0.000 0.997 88 Q CA -0.546 55.227 55.803 -0.051 0.000 0.828 88 Q CB 1.924 30.642 28.738 -0.034 0.000 1.443 88 Q HN 2.253 nan 8.270 nan 0.000 0.390 89 A N 1.303 124.082 122.820 -0.069 0.000 2.475 89 A HA 0.855 5.174 4.320 -0.001 0.000 0.301 89 A C -1.056 176.650 177.584 0.204 0.000 1.059 89 A CA -0.529 51.523 52.037 0.025 0.000 0.710 89 A CB 2.424 21.324 19.000 -0.167 0.000 1.288 89 A HN 0.655 nan 8.150 nan 0.000 0.408 90 T N 0.940 115.694 114.554 0.333 0.000 2.876 90 T HA 0.676 5.025 4.350 -0.001 0.000 0.289 90 T C -0.465 174.234 174.700 -0.001 0.000 1.014 90 T CA -0.451 61.782 62.100 0.221 0.000 0.986 90 T CB 1.629 70.505 68.868 0.014 0.000 1.021 90 T HN 0.770 nan 8.240 nan 0.000 0.458 91 S N 1.287 116.751 115.700 -0.393 0.000 2.532 91 S HA 0.753 5.222 4.470 -0.001 0.000 0.299 91 S C -0.944 173.453 174.600 -0.339 0.000 1.105 91 S CA -0.445 57.353 58.200 -0.670 0.000 1.018 91 S CB 1.031 63.372 63.200 -1.432 0.000 1.021 91 S HN 0.690 nan 8.310 nan 0.000 0.483 92 T N 3.092 117.514 114.554 -0.221 0.000 2.893 92 T HA 0.851 5.201 4.350 -0.001 0.000 0.293 92 T C -0.937 173.725 174.700 -0.064 0.000 1.027 92 T CA -0.450 61.577 62.100 -0.122 0.000 0.988 92 T CB 1.592 70.407 68.868 -0.089 0.000 1.043 92 T HN 0.934 nan 8.240 nan 0.000 0.461 93 A N 2.362 125.173 122.820 -0.015 0.000 2.606 93 A HA 0.769 5.089 4.320 -0.001 0.000 0.293 93 A C -1.229 176.455 177.584 0.166 0.000 1.082 93 A CA -1.001 51.092 52.037 0.093 0.000 0.685 93 A CB 1.359 20.479 19.000 0.200 0.000 1.284 93 A HN 0.740 nan 8.150 nan 0.000 0.408 94 E N 0.224 120.566 120.200 0.237 0.000 2.222 94 E HA 0.541 4.890 4.350 -0.001 0.000 0.272 94 E C -1.438 175.399 176.600 0.394 0.000 0.982 94 E CA -0.889 55.682 56.400 0.285 0.000 0.842 94 E CB 2.165 31.967 29.700 0.171 0.000 1.144 94 E HN 0.391 nan 8.360 nan 0.000 0.397 95 L N 2.658 124.105 121.223 0.374 0.000 2.313 95 L HA 0.359 4.698 4.340 -0.001 0.000 0.283 95 L C -1.558 175.388 176.870 0.127 0.000 1.013 95 L CA -0.843 54.113 54.840 0.192 0.000 0.816 95 L CB 1.274 43.394 42.059 0.102 0.000 1.236 95 L HN 0.399 nan 8.230 nan 0.000 0.419 96 L N 6.432 127.686 121.223 0.052 0.000 2.316 96 L HA 0.587 4.927 4.340 -0.001 0.000 0.280 96 L C -0.927 175.949 176.870 0.010 0.000 1.006 96 L CA -0.236 54.628 54.840 0.040 0.000 0.836 96 L CB 1.657 43.734 42.059 0.031 0.000 1.221 96 L HN 0.405 nan 8.230 nan 0.000 0.418 97 V N 5.320 125.246 119.914 0.020 0.000 2.481 97 V HA 0.576 4.695 4.120 -0.001 0.000 0.286 97 V C 0.127 176.225 176.094 0.006 0.000 1.042 97 V CA -0.733 61.570 62.300 0.004 0.000 0.928 97 V CB 1.511 33.342 31.823 0.013 0.000 0.986 97 V HN 0.587 nan 8.190 nan 0.000 0.462 98 K N 2.330 122.728 120.400 -0.003 0.000 2.375 98 K HA 0.739 5.058 4.320 -0.001 0.000 0.249 98 K C -0.387 176.211 176.600 -0.003 0.000 0.942 98 K CA -0.528 55.758 56.287 -0.002 0.000 0.806 98 K CB 2.393 34.889 32.500 -0.007 0.000 1.227 98 K HN 0.758 nan 8.250 nan 0.000 0.430 99 A N 2.286 125.106 122.820 -0.000 0.000 2.401 99 A HA 0.183 4.502 4.320 -0.001 0.000 0.259 99 A C -0.032 177.550 177.584 -0.003 0.000 1.103 99 A CA -0.164 51.872 52.037 -0.001 0.000 0.789 99 A CB 0.148 19.149 19.000 0.002 0.000 1.035 99 A HN 0.599 nan 8.150 nan 0.000 0.491 100 E N 1.632 121.830 120.200 -0.005 0.000 2.257 100 E HA 0.253 4.603 4.350 -0.001 0.000 0.278 100 E C 0.176 176.774 176.600 -0.004 0.000 1.049 100 E CA 0.310 56.707 56.400 -0.006 0.000 0.876 100 E CB 0.668 30.364 29.700 -0.007 0.000 1.035 100 E HN 0.768 nan 8.360 nan 0.000 0.419 101 T N -0.724 113.828 114.554 -0.004 0.000 2.940 101 T HA 0.816 5.165 4.350 -0.001 0.000 0.288 101 T C -0.500 174.198 174.700 -0.004 0.000 1.045 101 T CA -1.047 61.051 62.100 -0.003 0.000 1.018 101 T CB 2.035 70.902 68.868 -0.002 0.000 1.151 101 T HN 0.403 nan 8.240 nan 0.000 0.529 102 A N 1.792 124.610 122.820 -0.004 0.000 2.491 102 A HA 0.735 5.055 4.320 -0.001 0.000 0.293 102 A C -3.150 174.430 177.584 -0.007 0.000 1.047 102 A CA -1.607 50.427 52.037 -0.005 0.000 0.735 102 A CB 1.164 20.160 19.000 -0.006 0.000 1.281 102 A HN 0.672 nan 8.150 nan 0.000 0.398 103 P HA 0.309 nan 4.420 nan 0.000 0.269 103 P C -2.666 174.629 177.300 -0.008 0.000 1.215 103 P CA -1.029 62.070 63.100 -0.002 0.000 0.780 103 P CB -0.393 31.311 31.700 0.005 0.000 0.898 104 P HA 0.068 nan 4.420 nan 0.000 0.264 104 P C -0.212 177.080 177.300 -0.015 0.000 1.183 104 P CA 0.816 63.889 63.100 -0.046 0.000 0.763 104 P CB 0.109 31.787 31.700 -0.036 0.000 0.807 105 N N 2.079 120.740 118.700 -0.064 0.000 2.295 105 N HA 0.368 5.107 4.740 -0.001 0.000 0.293 105 N C -1.707 173.758 175.510 -0.075 0.000 1.040 105 N CA -0.633 52.421 53.050 0.006 0.000 0.840 105 N CB 0.635 39.128 38.487 0.010 0.000 1.468 105 N HN 0.037 nan 8.380 nan 0.000 0.478 106 F N 3.437 123.380 119.950 -0.011 0.000 2.406 106 F HA 0.243 4.770 4.527 -0.001 0.000 0.358 106 F C 1.591 177.398 175.800 0.012 0.000 1.161 106 F CA -0.456 57.542 58.000 -0.003 0.000 1.185 106 F CB 0.573 39.565 39.000 -0.013 0.000 1.421 106 F HN 0.332 nan 8.300 nan 0.000 0.576 107 V N 1.818 121.788 119.914 0.094 0.000 2.332 107 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 107 V C 0.976 177.136 176.094 0.110 0.000 1.055 107 V CA 1.726 64.075 62.300 0.082 0.000 1.038 107 V CB -0.285 31.565 31.823 0.045 0.000 0.651 107 V HN 0.690 nan 8.190 nan 0.000 0.450 108 Q N 0.646 120.533 119.800 0.145 0.000 2.327 108 Q HA 0.360 4.700 4.340 -0.001 0.000 0.270 108 Q C -0.567 175.578 176.000 0.242 0.000 1.022 108 Q CA -0.709 55.186 55.803 0.153 0.000 0.773 108 Q CB 1.129 29.942 28.738 0.126 0.000 1.251 108 Q HN 0.467 nan 8.270 nan 0.000 0.457 109 R N 2.632 123.236 120.500 0.173 0.000 2.500 109 R HA 0.339 4.678 4.340 -0.001 0.000 0.277 109 R C -0.283 176.070 176.300 0.088 0.000 1.026 109 R CA -1.014 55.158 56.100 0.119 0.000 1.058 109 R CB 0.477 30.774 30.300 -0.006 0.000 1.078 109 R HN 0.490 nan 8.270 nan 0.000 0.509 110 L N 1.880 123.139 121.223 0.060 0.000 2.554 110 L HA -0.106 4.233 4.340 -0.001 0.000 0.293 110 L C 0.196 177.093 176.870 0.045 0.000 1.252 110 L CA 1.393 56.278 54.840 0.075 0.000 0.862 110 L CB 0.129 42.228 42.059 0.067 0.000 1.113 110 L HN 0.523 nan 8.230 nan 0.000 0.510 111 Q N 1.652 121.480 119.800 0.047 0.000 2.377 111 Q HA 0.407 4.747 4.340 -0.001 0.000 0.271 111 Q C -0.736 175.281 176.000 0.028 0.000 1.077 111 Q CA -0.819 55.002 55.803 0.031 0.000 0.820 111 Q CB 1.981 30.736 28.738 0.028 0.000 1.347 111 Q HN 0.630 nan 8.270 nan 0.000 0.444 112 S N 2.433 118.149 115.700 0.026 0.000 2.565 112 S HA 0.599 5.068 4.470 -0.001 0.000 0.276 112 S C -0.415 174.196 174.600 0.019 0.000 1.326 112 S CA -0.205 58.013 58.200 0.030 0.000 1.045 112 S CB 0.251 63.470 63.200 0.031 0.000 0.918 112 S HN 0.542 nan 8.310 nan 0.000 0.505 113 M N 1.944 121.554 119.600 0.017 0.000 2.520 113 M HA 0.565 5.044 4.480 -0.001 0.000 0.280 113 M C -1.255 175.052 176.300 0.011 0.000 1.232 113 M CA -0.816 54.487 55.300 0.006 0.000 0.892 113 M CB 1.849 34.443 32.600 -0.010 0.000 1.728 113 M HN 0.505 nan 8.290 nan 0.000 0.475 114 T N 0.967 115.526 114.554 0.009 0.000 2.895 114 T HA 0.828 5.177 4.350 -0.001 0.000 0.283 114 T C -0.035 174.665 174.700 -0.000 0.000 1.014 114 T CA -0.597 61.510 62.100 0.012 0.000 1.037 114 T CB 1.779 70.656 68.868 0.015 0.000 1.006 114 T HN 1.085 nan 8.240 nan 0.000 0.468 115 V N -0.851 119.063 119.914 -0.000 0.000 3.181 115 V HA 0.750 4.870 4.120 -0.001 0.000 0.308 115 V C -0.980 175.110 176.094 -0.006 0.000 1.214 115 V CA -1.566 60.726 62.300 -0.013 0.000 1.053 115 V CB 2.052 33.854 31.823 -0.034 0.000 1.069 115 V HN 0.788 nan 8.190 nan 0.000 0.441 116 R N 2.278 122.769 120.500 -0.014 0.000 2.254 116 R HA 0.337 4.676 4.340 -0.001 0.000 0.318 116 R C 0.155 176.445 176.300 -0.016 0.000 1.031 116 R CA -0.249 55.847 56.100 -0.007 0.000 0.905 116 R CB 1.431 31.726 30.300 -0.009 0.000 1.050 116 R HN 1.087 nan 8.270 nan 0.000 0.456 117 Q N 0.984 120.788 119.800 0.008 0.000 2.333 117 Q HA 0.104 4.443 4.340 -0.001 0.000 0.299 117 Q C 0.477 176.458 176.000 -0.032 0.000 1.067 117 Q CA 1.168 56.976 55.803 0.008 0.000 0.943 117 Q CB 0.408 29.203 28.738 0.095 0.000 1.233 117 Q HN 0.837 nan 8.270 nan 0.000 0.401 118 G N 2.093 110.812 108.800 -0.135 0.000 2.259 118 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 118 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 118 G C 0.057 174.858 174.900 -0.165 0.000 1.001 118 G CA 0.069 45.080 45.100 -0.148 0.000 0.627 118 G HN 1.153 nan 8.290 nan 0.000 0.501 119 S N 0.229 115.845 115.700 -0.140 0.000 2.632 119 S HA 0.630 5.099 4.470 -0.001 0.000 0.267 119 S C 0.139 174.643 174.600 -0.159 0.000 1.276 119 S CA 0.117 58.245 58.200 -0.122 0.000 0.998 119 S CB 1.883 65.032 63.200 -0.086 0.000 0.953 119 S HN 0.697 nan 8.310 nan 0.000 0.547 120 Q N 0.004 119.723 119.800 -0.136 0.000 2.340 120 Q HA 0.470 4.810 4.340 -0.001 0.000 0.249 120 Q C -1.513 174.400 176.000 -0.144 0.000 0.957 120 Q CA -0.403 55.309 55.803 -0.152 0.000 0.882 120 Q CB 0.653 29.320 28.738 -0.120 0.000 1.235 120 Q HN 0.605 nan 8.270 nan 0.000 0.439 121 V N 5.016 124.827 119.914 -0.173 0.000 2.482 121 V HA 0.407 4.527 4.120 -0.001 0.000 0.295 121 V C -0.695 175.306 176.094 -0.156 0.000 1.026 121 V CA -0.693 61.513 62.300 -0.157 0.000 0.856 121 V CB 1.662 33.381 31.823 -0.174 0.000 1.001 121 V HN 0.781 nan 8.190 nan 0.000 0.424 122 R N 4.743 125.174 120.500 -0.114 0.000 2.215 122 R HA 0.593 4.932 4.340 -0.001 0.000 0.336 122 R C -1.512 174.746 176.300 -0.069 0.000 0.996 122 R CA -0.734 55.311 56.100 -0.092 0.000 0.847 122 R CB 1.416 31.680 30.300 -0.061 0.000 1.127 122 R HN 0.484 nan 8.270 nan 0.000 0.465 123 L N 3.870 125.050 121.223 -0.072 0.000 2.262 123 L HA 0.338 4.678 4.340 -0.001 0.000 0.288 123 L C 0.043 176.981 176.870 0.113 0.000 1.035 123 L CA -0.184 54.652 54.840 -0.007 0.000 0.820 123 L CB 1.067 43.092 42.059 -0.056 0.000 1.204 123 L HN 0.395 nan 8.230 nan 0.000 0.424 124 Q N 2.875 122.756 119.800 0.134 0.000 2.399 124 Q HA 0.941 5.280 4.340 -0.001 0.000 0.276 124 Q C -0.839 175.303 176.000 0.235 0.000 1.098 124 Q CA -1.228 54.697 55.803 0.202 0.000 0.827 124 Q CB 3.364 32.180 28.738 0.130 0.000 1.386 124 Q HN 0.466 nan 8.270 nan 0.000 0.443 125 V N -2.023 118.066 119.914 0.292 0.000 3.087 125 V HA 0.688 4.807 4.120 -0.001 0.000 0.306 125 V C -1.453 174.790 176.094 0.247 0.000 1.187 125 V CA -1.099 61.378 62.300 0.297 0.000 0.999 125 V CB 2.319 34.385 31.823 0.406 0.000 1.049 125 V HN 0.748 nan 8.190 nan 0.000 0.431 126 R N 1.808 122.414 120.500 0.177 0.000 2.393 126 R HA 0.839 5.178 4.340 -0.001 0.000 0.315 126 R C -1.448 174.837 176.300 -0.025 0.000 0.952 126 R CA -0.572 55.597 56.100 0.114 0.000 0.842 126 R CB 2.196 32.548 30.300 0.087 0.000 1.163 126 R HN 0.724 nan 8.270 nan 0.000 0.450 127 V N 2.208 122.078 119.914 -0.073 0.000 2.540 127 V HA 0.502 4.621 4.120 -0.001 0.000 0.302 127 V C 0.154 176.177 176.094 -0.118 0.000 1.035 127 V CA -0.789 61.320 62.300 -0.319 0.000 0.873 127 V CB 1.959 33.384 31.823 -0.663 0.000 0.992 127 V HN 0.926 nan 8.190 nan 0.000 0.428 128 T N 0.362 114.838 114.554 -0.131 0.000 2.942 128 T HA 0.967 5.316 4.350 -0.001 0.000 0.289 128 T C -0.114 174.545 174.700 -0.069 0.000 1.044 128 T CA -0.453 61.613 62.100 -0.057 0.000 1.023 128 T CB 2.106 70.956 68.868 -0.030 0.000 1.123 128 T HN 1.587 nan 8.240 nan 0.000 0.512 129 G N 0.392 109.170 108.800 -0.036 0.000 2.402 129 G HA2 0.467 4.427 3.960 -0.001 0.000 0.301 129 G HA3 0.467 4.427 3.960 -0.001 0.000 0.301 129 G C -1.787 173.104 174.900 -0.014 0.000 1.615 129 G CA -0.994 44.088 45.100 -0.031 0.000 0.889 129 G HN 0.931 nan 8.290 nan 0.000 0.647 130 I N 2.137 122.701 120.570 -0.010 0.000 2.468 130 I HA 0.330 4.500 4.170 -0.001 0.000 0.285 130 I C -2.429 173.686 176.117 -0.004 0.000 1.039 130 I CA -2.233 59.064 61.300 -0.004 0.000 1.074 130 I CB 2.873 40.871 38.000 -0.003 0.000 1.228 130 I HN 0.189 nan 8.210 nan 0.000 0.436 131 P HA 0.102 nan 4.420 nan 0.000 0.274 131 P C -0.308 176.992 177.300 0.000 0.000 1.260 131 P CA -0.257 62.844 63.100 0.001 0.000 0.793 131 P CB 0.311 32.014 31.700 0.004 0.000 1.048 132 T N 2.994 117.553 114.554 0.008 0.000 2.792 132 T HA 0.123 4.472 4.350 -0.001 0.000 0.286 132 T C -1.943 172.759 174.700 0.004 0.000 0.970 132 T CA -0.470 61.639 62.100 0.016 0.000 1.187 132 T CB -1.005 67.884 68.868 0.035 0.000 0.915 132 T HN 0.360 nan 8.240 nan 0.000 0.529 133 P HA 0.137 nan 4.420 nan 0.000 0.269 133 P C -0.243 177.025 177.300 -0.054 0.000 1.209 133 P CA -0.398 62.668 63.100 -0.056 0.000 0.776 133 P CB 0.454 32.081 31.700 -0.121 0.000 0.876 134 V N 3.506 123.394 119.914 -0.043 0.000 2.555 134 V HA 0.102 4.221 4.120 -0.001 0.000 0.286 134 V C 0.592 176.624 176.094 -0.104 0.000 1.044 134 V CA -0.045 62.234 62.300 -0.035 0.000 1.026 134 V CB 1.219 33.041 31.823 -0.002 0.000 0.981 134 V HN 0.255 nan 8.190 nan 0.000 0.480 135 V N 5.898 125.726 119.914 -0.145 0.000 2.495 135 V HA 0.566 4.685 4.120 -0.001 0.000 0.298 135 V C -0.144 175.865 176.094 -0.141 0.000 1.031 135 V CA -0.853 61.279 62.300 -0.281 0.000 0.871 135 V CB 1.834 33.229 31.823 -0.713 0.000 0.988 135 V HN 0.862 nan 8.190 nan 0.000 0.432 136 K N 3.642 123.933 120.400 -0.182 0.000 2.501 136 K HA 0.649 4.969 4.320 -0.001 0.000 0.252 136 K C -1.723 174.704 176.600 -0.289 0.000 0.934 136 K CA -0.514 55.701 56.287 -0.121 0.000 0.797 136 K CB 2.488 34.964 32.500 -0.039 0.000 1.270 136 K HN 0.430 nan 8.250 nan 0.000 0.431 137 F N 1.627 121.435 119.950 -0.236 0.000 2.458 137 F HA 0.500 5.026 4.527 -0.001 0.000 0.330 137 F C -0.382 175.132 175.800 -0.477 0.000 1.082 137 F CA -0.437 57.477 58.000 -0.144 0.000 0.995 137 F CB 0.945 39.966 39.000 0.035 0.000 1.170 137 F HN 0.335 nan 8.300 nan 0.000 0.478 138 Y N 0.508 120.945 120.300 0.230 0.000 2.492 138 Y HA 0.545 5.094 4.550 -0.001 0.000 0.346 138 Y C -0.400 175.464 175.900 -0.061 0.000 0.997 138 Y CA -1.191 56.946 58.100 0.062 0.000 1.025 138 Y CB 2.153 40.614 38.460 0.003 0.000 1.263 138 Y HN 0.406 nan 8.280 nan 0.000 0.454 139 R N 1.907 122.362 120.500 -0.076 0.000 2.409 139 R HA 0.290 4.629 4.340 -0.001 0.000 0.313 139 R C -1.257 174.935 176.300 -0.181 0.000 0.953 139 R CA -0.465 55.396 56.100 -0.399 0.000 0.849 139 R CB 0.616 30.580 30.300 -0.561 0.000 1.171 139 R HN 0.856 nan 8.270 nan 0.000 0.458 140 D N 3.405 123.712 120.400 -0.154 0.000 2.708 140 D HA -0.192 4.448 4.640 -0.001 0.000 0.236 140 D C 0.829 177.104 176.300 -0.042 0.000 1.146 140 D CA 1.976 55.926 54.000 -0.084 0.000 0.662 140 D CB -1.017 39.734 40.800 -0.082 0.000 1.059 140 D HN 1.057 nan 8.370 nan 0.000 0.428 141 G N -1.879 106.911 108.800 -0.016 0.000 2.205 141 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.261 141 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.261 141 G C 0.439 175.397 174.900 0.098 0.000 0.980 141 G CA 0.516 45.604 45.100 -0.020 0.000 0.632 141 G HN 1.292 nan 8.290 nan 0.000 0.533 142 A N 0.142 123.034 122.820 0.119 0.000 2.305 142 A HA 0.721 5.041 4.320 -0.001 0.000 0.322 142 A C 0.227 177.915 177.584 0.173 0.000 1.187 142 A CA 0.414 52.527 52.037 0.127 0.000 0.825 142 A CB 0.804 19.816 19.000 0.019 0.000 1.164 142 A HN 0.728 nan 8.150 nan 0.000 0.498 143 E N 2.615 122.876 120.200 0.103 0.000 2.338 143 E HA 0.322 4.672 4.350 -0.001 0.000 0.272 143 E C -0.792 175.697 176.600 -0.185 0.000 1.029 143 E CA -0.340 55.905 56.400 -0.259 0.000 0.872 143 E CB 0.438 29.963 29.700 -0.290 0.000 1.015 143 E HN 0.532 nan 8.360 nan 0.000 0.417 144 I N 4.557 125.005 120.570 -0.203 0.000 2.304 144 I HA 0.156 4.325 4.170 -0.001 0.000 0.291 144 I C 0.178 176.253 176.117 -0.070 0.000 1.018 144 I CA -0.505 60.721 61.300 -0.123 0.000 1.260 144 I CB 1.086 39.043 38.000 -0.072 0.000 1.390 144 I HN 0.559 nan 8.210 nan 0.000 0.475 145 Q N 3.345 123.110 119.800 -0.058 0.000 2.226 145 Q HA 0.315 4.654 4.340 -0.001 0.000 0.256 145 Q C -0.101 175.904 176.000 0.008 0.000 0.962 145 Q CA -0.704 55.091 55.803 -0.013 0.000 0.887 145 Q CB 2.299 31.030 28.738 -0.010 0.000 1.282 145 Q HN 0.572 nan 8.270 nan 0.000 0.449 146 S N 1.208 116.924 115.700 0.026 0.000 2.593 146 S HA 0.089 4.558 4.470 -0.001 0.000 0.300 146 S C -0.340 174.290 174.600 0.049 0.000 1.267 146 S CA 0.215 58.437 58.200 0.037 0.000 1.065 146 S CB -0.005 63.212 63.200 0.029 0.000 0.807 146 S HN 0.635 nan 8.310 nan 0.000 0.499 147 S N 3.817 119.565 115.700 0.081 0.000 2.656 147 S HA 0.419 4.888 4.470 -0.001 0.000 0.273 147 S C 0.629 175.277 174.600 0.080 0.000 1.168 147 S CA -0.672 57.578 58.200 0.082 0.000 0.817 147 S CB 0.662 63.928 63.200 0.109 0.000 1.146 147 S HN 0.556 nan 8.310 nan 0.000 0.475 148 L N 0.994 122.254 121.223 0.062 0.000 2.040 148 L HA -0.254 4.085 4.340 -0.001 0.000 0.228 148 L C 1.454 178.340 176.870 0.026 0.000 1.092 148 L CA 2.790 57.653 54.840 0.039 0.000 0.805 148 L CB -0.675 41.409 42.059 0.042 0.000 0.905 148 L HN 0.834 nan 8.230 nan 0.000 0.443 149 D N -1.801 118.653 120.400 0.090 0.000 2.289 149 D HA 0.033 4.672 4.640 -0.001 0.000 0.207 149 D C -0.041 176.084 176.300 -0.292 0.000 0.966 149 D CA 0.978 54.966 54.000 -0.020 0.000 0.868 149 D CB 0.118 41.034 40.800 0.194 0.000 0.943 149 D HN 0.265 nan 8.370 nan 0.000 0.514 150 F N 1.197 121.131 119.950 -0.026 0.000 2.686 150 F HA 0.210 4.736 4.527 -0.001 0.000 0.365 150 F C -0.191 175.562 175.800 -0.078 0.000 1.196 150 F CA -1.079 56.891 58.000 -0.051 0.000 1.198 150 F CB 0.836 39.822 39.000 -0.024 0.000 1.454 150 F HN -0.278 nan 8.300 nan 0.000 0.539 151 Q N 2.943 122.737 119.800 -0.012 0.000 2.331 151 Q HA 0.636 4.976 4.340 -0.001 0.000 0.257 151 Q C -0.942 175.011 176.000 -0.077 0.000 0.957 151 Q CA -0.387 55.399 55.803 -0.027 0.000 0.923 151 Q CB 1.630 30.348 28.738 -0.033 0.000 1.212 151 Q HN 0.592 nan 8.270 nan 0.000 0.443 152 I N 3.052 123.578 120.570 -0.073 0.000 2.499 152 I HA 0.376 4.546 4.170 -0.001 0.000 0.296 152 I C -0.280 175.825 176.117 -0.020 0.000 0.992 152 I CA -0.206 61.031 61.300 -0.104 0.000 1.297 152 I CB 1.684 39.633 38.000 -0.085 0.000 1.410 152 I HN 0.926 nan 8.210 nan 0.000 0.507 153 S N 5.020 120.722 115.700 0.005 0.000 2.560 153 S HA 0.351 4.821 4.470 -0.001 0.000 0.283 153 S C -1.173 173.410 174.600 -0.028 0.000 1.141 153 S CA -1.082 57.115 58.200 -0.005 0.000 0.902 153 S CB 1.452 64.633 63.200 -0.032 0.000 1.104 153 S HN 0.650 nan 8.310 nan 0.000 0.454 154 Q N 1.745 121.480 119.800 -0.108 0.000 2.274 154 Q HA 0.696 5.036 4.340 -0.001 0.000 0.260 154 Q C -1.115 174.743 176.000 -0.237 0.000 0.974 154 Q CA -0.686 54.919 55.803 -0.330 0.000 0.876 154 Q CB 1.775 30.104 28.738 -0.682 0.000 1.297 154 Q HN 0.647 nan 8.270 nan 0.000 0.446 155 E N 2.222 122.278 120.200 -0.241 0.000 2.437 155 E HA 0.284 4.633 4.350 -0.001 0.000 0.238 155 E C 0.091 176.599 176.600 -0.153 0.000 0.969 155 E CA 0.398 56.709 56.400 -0.148 0.000 0.759 155 E CB 1.137 30.782 29.700 -0.091 0.000 1.283 155 E HN 1.017 nan 8.360 nan 0.000 0.416 156 G N 4.645 113.356 108.800 -0.148 0.000 2.574 156 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.301 156 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.301 156 G C 0.515 175.304 174.900 -0.185 0.000 1.166 156 G CA 0.601 45.628 45.100 -0.122 0.000 0.971 156 G HN 0.606 nan 8.290 nan 0.000 0.542 157 D N 0.397 120.729 120.400 -0.113 0.000 2.369 157 D HA 0.349 4.989 4.640 -0.001 0.000 0.211 157 D C 0.886 177.184 176.300 -0.002 0.000 1.077 157 D CA -0.067 53.915 54.000 -0.031 0.000 0.842 157 D CB 0.247 41.072 40.800 0.041 0.000 0.947 157 D HN 0.501 nan 8.370 nan 0.000 0.509 158 L N 1.639 122.793 121.223 -0.116 0.000 2.281 158 L HA 0.323 4.662 4.340 -0.001 0.000 0.285 158 L C -1.553 175.245 176.870 -0.120 0.000 1.074 158 L CA -0.678 54.153 54.840 -0.015 0.000 0.817 158 L CB 0.267 42.320 42.059 -0.010 0.000 1.168 158 L HN -0.137 nan 8.230 nan 0.000 0.434 159 Y N 3.024 123.386 120.300 0.104 0.000 2.335 159 Y HA 0.637 5.187 4.550 -0.001 0.000 0.338 159 Y C 0.365 176.409 175.900 0.239 0.000 0.977 159 Y CA -0.587 57.630 58.100 0.194 0.000 1.114 159 Y CB 1.862 40.495 38.460 0.288 0.000 1.182 159 Y HN 0.560 nan 8.280 nan 0.000 0.463 160 S N 3.528 119.369 115.700 0.236 0.000 2.513 160 S HA 0.600 5.069 4.470 -0.001 0.000 0.299 160 S C -1.437 173.063 174.600 -0.167 0.000 1.087 160 S CA -0.729 57.520 58.200 0.081 0.000 1.012 160 S CB 1.800 65.008 63.200 0.013 0.000 1.044 160 S HN 0.531 nan 8.310 nan 0.000 0.485 161 L N 3.324 124.352 121.223 -0.326 0.000 2.296 161 L HA 0.706 5.045 4.340 -0.001 0.000 0.286 161 L C -1.284 175.459 176.870 -0.211 0.000 1.023 161 L CA -0.672 53.911 54.840 -0.428 0.000 0.812 161 L CB 1.121 42.800 42.059 -0.633 0.000 1.223 161 L HN 0.599 nan 8.230 nan 0.000 0.421 162 L N 7.009 128.126 121.223 -0.178 0.000 2.295 162 L HA 0.537 4.876 4.340 -0.001 0.000 0.281 162 L C -0.786 175.928 176.870 -0.261 0.000 1.018 162 L CA -0.221 54.513 54.840 -0.177 0.000 0.841 162 L CB 0.726 42.702 42.059 -0.138 0.000 1.218 162 L HN 0.533 nan 8.230 nan 0.000 0.424 163 I N 5.657 126.017 120.570 -0.350 0.000 2.308 163 I HA 0.231 4.400 4.170 -0.001 0.000 0.293 163 I C 1.447 177.299 176.117 -0.441 0.000 1.078 163 I CA -0.148 60.779 61.300 -0.622 0.000 1.292 163 I CB 1.065 38.707 38.000 -0.596 0.000 1.423 163 I HN 0.815 nan 8.210 nan 0.000 0.493 164 A N 5.411 127.986 122.820 -0.408 0.000 1.908 164 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 164 A C 1.149 178.567 177.584 -0.277 0.000 1.181 164 A CA 1.397 53.274 52.037 -0.266 0.000 0.627 164 A CB -0.095 18.788 19.000 -0.196 0.000 0.818 164 A HN 0.805 nan 8.150 nan 0.000 0.445 165 E N -0.777 119.203 120.200 -0.368 0.000 2.580 165 E HA 0.517 4.867 4.350 -0.001 0.000 0.248 165 E C -0.645 175.530 176.600 -0.708 0.000 1.018 165 E CA -0.432 55.694 56.400 -0.458 0.000 0.775 165 E CB 1.056 30.518 29.700 -0.397 0.000 1.378 165 E HN 0.495 nan 8.360 nan 0.000 0.401 166 A N 3.344 125.859 122.820 -0.509 0.000 2.520 166 A HA 0.296 4.616 4.320 -0.001 0.000 0.235 166 A C -1.018 176.252 177.584 -0.524 0.000 1.065 166 A CA 0.690 52.495 52.037 -0.387 0.000 0.764 166 A CB 0.084 18.964 19.000 -0.199 0.000 1.002 166 A HN 0.637 nan 8.150 nan 0.000 0.502 167 Y N 0.837 121.163 120.300 0.043 0.000 2.638 167 Y HA 0.398 4.947 4.550 -0.001 0.000 0.339 167 Y C -1.722 174.219 175.900 0.068 0.000 1.084 167 Y CA -2.062 56.068 58.100 0.050 0.000 1.068 167 Y CB 1.855 40.351 38.460 0.059 0.000 1.294 167 Y HN 0.451 nan 8.280 nan 0.000 0.480 168 P HA -0.131 nan 4.420 nan 0.000 0.219 168 P C 0.615 178.007 177.300 0.153 0.000 1.146 168 P CA 1.513 64.705 63.100 0.153 0.000 0.808 168 P CB 0.345 32.112 31.700 0.112 0.000 0.779 169 E N -0.482 119.824 120.200 0.177 0.000 2.204 169 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 169 E C 1.111 177.817 176.600 0.177 0.000 0.990 169 E CA 1.012 57.500 56.400 0.147 0.000 0.821 169 E CB -0.630 29.150 29.700 0.132 0.000 0.750 169 E HN 0.322 nan 8.360 nan 0.000 0.477 170 D N -0.067 120.484 120.400 0.252 0.000 2.328 170 D HA 0.051 4.691 4.640 -0.001 0.000 0.226 170 D C -0.122 176.375 176.300 0.330 0.000 1.066 170 D CA 0.170 54.364 54.000 0.322 0.000 0.861 170 D CB 0.167 41.227 40.800 0.433 0.000 0.912 170 D HN -0.051 nan 8.370 nan 0.000 0.521 171 S N 0.237 116.073 115.700 0.226 0.000 2.568 171 S HA 0.486 4.955 4.470 -0.001 0.000 0.282 171 S C 0.846 175.555 174.600 0.181 0.000 1.338 171 S CA 0.121 58.449 58.200 0.213 0.000 1.045 171 S CB 1.459 64.739 63.200 0.133 0.000 0.873 171 S HN 0.451 nan 8.310 nan 0.000 0.516 172 G N 0.947 109.871 108.800 0.206 0.000 2.333 172 G HA2 0.317 4.277 3.960 -0.001 0.000 0.288 172 G HA3 0.317 4.277 3.960 -0.001 0.000 0.288 172 G C -1.354 173.606 174.900 0.099 0.000 1.286 172 G CA -0.895 44.243 45.100 0.065 0.000 0.865 172 G HN 0.570 nan 8.290 nan 0.000 0.506 173 T N 1.340 115.888 114.554 -0.010 0.000 2.727 173 T HA 0.520 4.870 4.350 -0.001 0.000 0.298 173 T C -0.938 173.737 174.700 -0.042 0.000 0.942 173 T CA 0.368 62.485 62.100 0.028 0.000 0.997 173 T CB 0.181 69.050 68.868 0.002 0.000 0.917 173 T HN 0.317 nan 8.240 nan 0.000 0.487 174 Y N 1.588 121.937 120.300 0.081 0.000 2.323 174 Y HA 0.467 5.017 4.550 -0.001 0.000 0.331 174 Y C 0.881 176.844 175.900 0.105 0.000 1.092 174 Y CA -0.400 57.775 58.100 0.125 0.000 1.150 174 Y CB 1.482 40.033 38.460 0.151 0.000 1.200 174 Y HN 0.487 nan 8.280 nan 0.000 0.472 175 S N 2.233 118.095 115.700 0.270 0.000 2.532 175 S HA 0.666 5.135 4.470 -0.001 0.000 0.299 175 S C -1.211 173.505 174.600 0.195 0.000 1.105 175 S CA -0.774 57.523 58.200 0.162 0.000 1.018 175 S CB 1.265 64.519 63.200 0.089 0.000 1.021 175 S HN 0.335 nan 8.310 nan 0.000 0.483 176 V N 3.737 123.660 119.914 0.014 0.000 2.417 176 V HA 0.547 4.666 4.120 -0.001 0.000 0.291 176 V C -0.299 175.808 176.094 0.023 0.000 1.024 176 V CA -0.911 61.332 62.300 -0.096 0.000 0.861 176 V CB 1.636 33.353 31.823 -0.177 0.000 0.985 176 V HN 0.768 nan 8.190 nan 0.000 0.436 177 N N 2.988 121.737 118.700 0.082 0.000 2.407 177 N HA 0.688 5.427 4.740 -0.001 0.000 0.277 177 N C -0.593 174.964 175.510 0.080 0.000 0.995 177 N CA -0.204 52.913 53.050 0.112 0.000 0.903 177 N CB 1.910 40.470 38.487 0.122 0.000 1.218 177 N HN 0.930 nan 8.380 nan 0.000 0.487 178 A N 2.484 125.382 122.820 0.130 0.000 2.288 178 A HA 0.722 5.041 4.320 -0.001 0.000 0.320 178 A C -0.498 177.077 177.584 -0.015 0.000 1.217 178 A CA -0.356 51.648 52.037 -0.055 0.000 0.840 178 A CB 0.612 19.458 19.000 -0.257 0.000 1.179 178 A HN 0.554 nan 8.150 nan 0.000 0.504 179 T N 2.670 117.204 114.554 -0.034 0.000 2.912 179 T HA 0.637 4.987 4.350 -0.001 0.000 0.299 179 T C -0.532 174.158 174.700 -0.017 0.000 1.052 179 T CA -0.664 61.429 62.100 -0.012 0.000 0.996 179 T CB 1.466 70.336 68.868 0.004 0.000 1.070 179 T HN 0.987 nan 8.240 nan 0.000 0.465 180 N N -0.555 118.138 118.700 -0.011 0.000 3.316 180 N HA 0.300 5.040 4.740 -0.001 0.000 0.300 180 N C 1.052 176.561 175.510 -0.002 0.000 1.567 180 N CA -0.391 52.654 53.050 -0.007 0.000 0.821 180 N CB 0.135 38.615 38.487 -0.012 0.000 1.748 180 N HN 0.368 nan 8.380 nan 0.000 0.603 181 S N -1.449 114.251 115.700 -0.000 0.000 2.442 181 S HA -0.104 4.365 4.470 -0.001 0.000 0.236 181 S C 1.475 176.076 174.600 0.001 0.000 1.007 181 S CA 1.327 59.528 58.200 0.001 0.000 0.965 181 S CB -0.919 62.282 63.200 0.003 0.000 0.773 181 S HN 0.879 nan 8.310 nan 0.000 0.504 182 V N -3.006 116.907 119.914 -0.000 0.000 3.605 182 V HA 0.736 4.855 4.120 -0.001 0.000 0.284 182 V C 0.596 176.691 176.094 0.001 0.000 1.386 182 V CA 0.187 62.487 62.300 0.000 0.000 1.053 182 V CB -0.077 31.745 31.823 -0.000 0.000 0.857 182 V HN 0.636 nan 8.190 nan 0.000 0.436 183 G N 0.076 108.877 108.800 0.001 0.000 2.466 183 G HA2 0.661 4.620 3.960 -0.001 0.000 0.291 183 G HA3 0.661 4.620 3.960 -0.001 0.000 0.291 183 G C -1.877 173.027 174.900 0.007 0.000 1.460 183 G CA -1.163 43.940 45.100 0.005 0.000 0.791 183 G HN 0.239 nan 8.290 nan 0.000 0.505 184 R N -0.813 119.696 120.500 0.014 0.000 2.740 184 R HA 0.877 5.216 4.340 -0.001 0.000 0.282 184 R C -0.266 176.066 176.300 0.052 0.000 0.969 184 R CA -0.165 55.950 56.100 0.025 0.000 0.918 184 R CB 2.205 32.511 30.300 0.011 0.000 1.175 184 R HN 1.056 nan 8.270 nan 0.000 0.464 185 A N 0.551 123.437 122.820 0.110 0.000 2.449 185 A HA 0.709 5.028 4.320 -0.001 0.000 0.302 185 A C -1.073 176.620 177.584 0.182 0.000 1.048 185 A CA -0.665 51.476 52.037 0.174 0.000 0.708 185 A CB 2.010 21.203 19.000 0.323 0.000 1.274 185 A HN 0.557 nan 8.150 nan 0.000 0.410 186 T N 0.015 114.541 114.554 -0.047 0.000 2.881 186 T HA 0.646 4.996 4.350 -0.001 0.000 0.290 186 T C -0.710 173.717 174.700 -0.455 0.000 1.000 186 T CA -0.165 61.811 62.100 -0.206 0.000 0.978 186 T CB 1.222 70.015 68.868 -0.124 0.000 0.997 186 T HN 1.355 nan 8.240 nan 0.000 0.443 187 S N 3.121 118.397 115.700 -0.707 0.000 2.473 187 S HA 0.743 5.212 4.470 -0.001 0.000 0.307 187 S C -0.251 174.191 174.600 -0.264 0.000 1.094 187 S CA -0.393 57.455 58.200 -0.587 0.000 1.070 187 S CB 0.994 63.645 63.200 -0.915 0.000 1.019 187 S HN 1.120 nan 8.310 nan 0.000 0.480 188 T N 1.542 116.005 114.554 -0.152 0.000 2.893 188 T HA 0.896 5.245 4.350 -0.001 0.000 0.291 188 T C -0.497 174.199 174.700 -0.007 0.000 1.028 188 T CA -0.549 61.525 62.100 -0.044 0.000 0.995 188 T CB 1.463 70.308 68.868 -0.039 0.000 1.051 188 T HN 1.192 nan 8.240 nan 0.000 0.470 189 A N 1.816 124.672 122.820 0.060 0.000 2.612 189 A HA 0.756 5.075 4.320 -0.001 0.000 0.293 189 A C -1.196 176.463 177.584 0.124 0.000 1.075 189 A CA -0.921 51.157 52.037 0.069 0.000 0.680 189 A CB 1.526 20.562 19.000 0.060 0.000 1.279 189 A HN 0.880 nan 8.150 nan 0.000 0.411 190 E N -0.229 120.031 120.200 0.100 0.000 2.216 190 E HA 0.542 4.891 4.350 -0.001 0.000 0.279 190 E C -1.319 175.361 176.600 0.134 0.000 0.997 190 E CA -0.391 56.085 56.400 0.126 0.000 0.817 190 E CB 1.608 31.355 29.700 0.079 0.000 1.096 190 E HN 0.551 nan 8.360 nan 0.000 0.393 191 L N 5.390 126.738 121.223 0.208 0.000 2.325 191 L HA 0.497 4.837 4.340 -0.001 0.000 0.281 191 L C -1.925 175.033 176.870 0.147 0.000 1.004 191 L CA -0.835 54.094 54.840 0.148 0.000 0.823 191 L CB 1.341 43.461 42.059 0.101 0.000 1.236 191 L HN 0.482 nan 8.230 nan 0.000 0.415 192 L N 7.356 128.632 121.223 0.087 0.000 2.342 192 L HA 0.641 4.981 4.340 -0.001 0.000 0.276 192 L C -0.949 175.956 176.870 0.059 0.000 0.997 192 L CA -0.582 54.305 54.840 0.078 0.000 0.838 192 L CB 1.712 43.806 42.059 0.058 0.000 1.224 192 L HN 0.470 nan 8.230 nan 0.000 0.416 193 V N 2.718 122.675 119.914 0.071 0.000 2.432 193 V HA 0.568 4.687 4.120 -0.001 0.000 0.275 193 V C 0.403 176.530 176.094 0.056 0.000 1.043 193 V CA -0.540 61.791 62.300 0.052 0.000 0.925 193 V CB 0.714 32.569 31.823 0.054 0.000 0.985 193 V HN 0.917 nan 8.190 nan 0.000 0.466 194 Q N 2.716 122.541 119.800 0.041 0.000 2.225 194 Q HA 0.771 5.110 4.340 -0.001 0.000 0.177 194 Q C 0.483 176.513 176.000 0.050 0.000 1.073 194 Q CA 0.157 55.984 55.803 0.041 0.000 1.134 194 Q CB 1.063 29.819 28.738 0.029 0.000 1.210 194 Q HN 1.114 nan 8.270 nan 0.000 0.599 195 G N -0.832 107.995 108.800 0.044 0.000 2.619 195 G HA2 0.519 4.478 3.960 -0.001 0.000 0.305 195 G HA3 0.519 4.478 3.960 -0.001 0.000 0.305 195 G C -1.744 173.178 174.900 0.036 0.000 1.330 195 G CA -0.525 44.605 45.100 0.050 0.000 0.789 195 G HN 0.425 nan 8.290 nan 0.000 0.487 196 E N -0.871 119.351 120.200 0.036 0.000 2.506 196 E HA 0.483 4.832 4.350 -0.001 0.000 0.308 196 E C -1.855 174.761 176.600 0.026 0.000 0.931 196 E CA -0.520 55.896 56.400 0.026 0.000 0.800 196 E CB 2.332 32.045 29.700 0.022 0.000 1.292 196 E HN 0.558 nan 8.360 nan 0.000 0.401 197 T N 1.991 116.557 114.554 0.021 0.000 3.097 197 T HA 0.395 4.744 4.350 -0.001 0.000 0.332 197 T C -1.322 173.385 174.700 0.012 0.000 1.269 197 T CA -0.556 61.555 62.100 0.017 0.000 1.076 197 T CB 1.473 70.352 68.868 0.017 0.000 1.209 197 T HN 0.436 nan 8.240 nan 0.000 0.474 198 R N 0.000 120.506 120.500 0.010 0.000 2.786 198 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 198 R CA 0.000 56.104 56.100 0.007 0.000 0.921 198 R CB 0.000 30.304 30.300 0.007 0.000 0.687 198 R HN 0.000 nan 8.270 nan 0.000 0.535