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 3eys_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVTLKESGPG ILKPSQTLSL TcSFSGFSLS TSGMGVGWIR QPSGKGLEWL DATA SEQUENCE AHIWWDDDRS YNPSLKSQLT ISKDAARNQV FLRITSVDTA DTATYYcVRR DATA SEQUENCE AHTTVLGDWF AYWGQGTLVT VSAAKTTAPS VYPLAPVXXX XXXSSVTLGc DATA SEQUENCE LVKGYFPEPV TLTWNSGSLS SGVHTFPAVL XXDLYTLSSS VTVTSSTWPS DATA SEQUENCE QSITcNVAHP ASSTKVDKKI EPR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 V N 3.017 122.897 119.914 -0.057 0.000 2.488 2 V HA 0.639 4.796 4.120 0.060 0.000 0.277 2 V C 0.817 176.922 176.094 0.018 0.000 1.046 2 V CA 0.855 63.131 62.300 -0.041 0.000 0.986 2 V CB 1.128 32.686 31.823 -0.442 0.000 0.989 2 V HN 1.202 nan 8.190 nan 0.000 0.475 3 T N 3.414 118.043 114.554 0.125 0.000 2.906 3 T HA 0.837 5.223 4.350 0.060 0.000 0.295 3 T C -1.089 173.735 174.700 0.207 0.000 1.061 3 T CA -0.823 61.357 62.100 0.133 0.000 1.000 3 T CB 1.734 70.655 68.868 0.089 0.000 1.103 3 T HN 0.280 nan 8.240 nan 0.000 0.486 4 L N 1.588 122.922 121.223 0.186 0.000 2.439 4 L HA 0.600 4.976 4.340 0.060 0.000 0.270 4 L C -0.580 176.371 176.870 0.134 0.000 0.972 4 L CA -0.736 54.214 54.840 0.184 0.000 0.836 4 L CB 2.186 44.352 42.059 0.177 0.000 1.255 4 L HN 0.657 nan 8.230 nan 0.000 0.404 5 K N 2.663 123.126 120.400 0.106 0.000 2.463 5 K HA 0.567 4.923 4.320 0.060 0.000 0.255 5 K C -1.133 175.528 176.600 0.101 0.000 0.942 5 K CA -0.780 55.564 56.287 0.095 0.000 0.814 5 K CB 2.312 34.855 32.500 0.071 0.000 1.122 5 K HN 0.363 nan 8.250 nan 0.000 0.425 6 E N 0.941 121.221 120.200 0.134 0.000 2.242 6 E HA 0.392 4.778 4.350 0.060 0.000 0.275 6 E C -0.719 175.991 176.600 0.184 0.000 1.002 6 E CA -0.621 55.907 56.400 0.214 0.000 0.841 6 E CB 1.609 31.489 29.700 0.301 0.000 1.109 6 E HN 0.537 nan 8.360 nan 0.000 0.394 7 S N 0.115 115.936 115.700 0.201 0.000 2.546 7 S HA 0.911 5.417 4.470 0.060 0.000 0.274 7 S C -0.205 174.456 174.600 0.101 0.000 1.121 7 S CA -0.564 57.713 58.200 0.128 0.000 0.887 7 S CB 1.952 65.212 63.200 0.100 0.000 1.094 7 S HN 0.642 nan 8.310 nan 0.000 0.474 8 G N 0.628 109.460 108.800 0.052 0.000 2.749 8 G HA2 0.703 4.699 3.960 0.060 0.000 0.300 8 G HA3 0.703 4.699 3.960 0.060 0.000 0.300 8 G C -2.631 172.268 174.900 -0.001 0.000 1.352 8 G CA -1.079 44.018 45.100 -0.005 0.000 0.789 8 G HN 0.567 nan 8.290 nan 0.000 0.509 9 P HA 0.192 nan 4.420 nan 0.000 0.251 9 P C 1.425 178.732 177.300 0.012 0.000 1.223 9 P CA 1.284 64.380 63.100 -0.007 0.000 0.796 9 P CB 0.742 32.430 31.700 -0.021 0.000 1.068 10 G N 0.810 109.621 108.800 0.018 0.000 3.548 10 G HA2 -0.283 3.713 3.960 0.060 0.000 0.224 10 G HA3 -0.283 3.713 3.960 0.060 0.000 0.224 10 G C 0.081 175.016 174.900 0.059 0.000 1.351 10 G CA 0.310 45.432 45.100 0.037 0.000 0.905 10 G HN 0.390 nan 8.290 nan 0.000 0.561 11 I N 0.398 121.007 120.570 0.065 0.000 2.608 11 I HA 0.791 4.997 4.170 0.060 0.000 0.295 11 I C -0.628 175.537 176.117 0.079 0.000 1.049 11 I CA -0.986 60.381 61.300 0.112 0.000 1.063 11 I CB 2.064 40.163 38.000 0.166 0.000 1.248 11 I HN 0.358 nan 8.210 nan 0.000 0.424 12 L N 5.020 126.292 121.223 0.081 0.000 2.540 12 L HA 0.518 4.894 4.340 0.060 0.000 0.256 12 L C -1.394 175.495 176.870 0.031 0.000 1.001 12 L CA -0.463 54.399 54.840 0.036 0.000 0.843 12 L CB 2.306 44.364 42.059 -0.000 0.000 1.436 12 L HN 0.438 nan 8.230 nan 0.000 0.410 13 K N 2.735 123.137 120.400 0.003 0.000 2.118 13 K HA 0.608 4.964 4.320 0.060 0.000 0.254 13 K C -2.503 174.081 176.600 -0.028 0.000 0.961 13 K CA -1.702 54.573 56.287 -0.021 0.000 0.876 13 K CB 1.012 33.495 32.500 -0.028 0.000 1.077 13 K HN 0.306 nan 8.250 nan 0.000 0.440 14 P HA -0.162 nan 4.420 nan 0.000 0.267 14 P C 0.204 177.484 177.300 -0.033 0.000 1.201 14 P CA 0.715 63.794 63.100 -0.034 0.000 0.775 14 P CB 0.564 32.239 31.700 -0.042 0.000 0.854 15 S N -1.338 114.342 115.700 -0.032 0.000 2.450 15 S HA -0.285 4.221 4.470 0.060 0.000 0.248 15 S C 0.412 174.991 174.600 -0.036 0.000 1.240 15 S CA 1.128 59.309 58.200 -0.033 0.000 1.532 15 S CB -2.145 61.036 63.200 -0.031 0.000 1.941 15 S HN 0.607 nan 8.310 nan 0.000 0.623 16 Q N 1.243 121.022 119.800 -0.036 0.000 2.396 16 Q HA 0.494 4.870 4.340 0.060 0.000 0.221 16 Q C -0.304 175.665 176.000 -0.051 0.000 1.025 16 Q CA 0.431 56.210 55.803 -0.040 0.000 0.946 16 Q CB 0.469 29.187 28.738 -0.034 0.000 1.224 16 Q HN 0.408 nan 8.270 nan 0.000 0.539 17 T N 1.995 116.514 114.554 -0.059 0.000 2.753 17 T HA 0.273 4.659 4.350 0.060 0.000 0.297 17 T C -0.692 173.952 174.700 -0.094 0.000 0.981 17 T CA -0.523 61.531 62.100 -0.076 0.000 0.956 17 T CB 0.186 69.010 68.868 -0.072 0.000 0.936 17 T HN 0.243 nan 8.240 nan 0.000 0.463 18 L N 4.495 125.644 121.223 -0.123 0.000 2.361 18 L HA 0.408 4.784 4.340 0.060 0.000 0.278 18 L C -0.087 176.667 176.870 -0.194 0.000 1.113 18 L CA 0.518 55.253 54.840 -0.174 0.000 0.849 18 L CB 0.442 42.350 42.059 -0.251 0.000 1.155 18 L HN 0.443 nan 8.230 nan 0.000 0.452 19 S N 6.484 122.083 115.700 -0.169 0.000 2.474 19 S HA 0.649 5.155 4.470 0.060 0.000 0.321 19 S C -0.452 174.054 174.600 -0.156 0.000 1.080 19 S CA -0.532 57.578 58.200 -0.150 0.000 1.106 19 S CB 0.713 63.854 63.200 -0.098 0.000 0.984 19 S HN 0.541 nan 8.310 nan 0.000 0.464 20 L N 2.511 123.595 121.223 -0.232 0.000 2.334 20 L HA 0.668 5.045 4.340 0.060 0.000 0.273 20 L C 0.032 176.925 176.870 0.039 0.000 1.013 20 L CA -0.557 54.142 54.840 -0.235 0.000 0.816 20 L CB 2.031 43.666 42.059 -0.705 0.000 1.278 20 L HN 0.445 nan 8.230 nan 0.000 0.431 21 T N 0.460 115.152 114.554 0.230 0.000 2.861 21 T HA 0.304 4.690 4.350 0.060 0.000 0.287 21 T C -1.200 173.733 174.700 0.387 0.000 1.003 21 T CA -0.373 61.922 62.100 0.325 0.000 0.977 21 T CB 1.630 70.668 68.868 0.283 0.000 0.996 21 T HN 0.623 nan 8.240 nan 0.000 0.448 22 c N 3.418 122.185 118.600 0.278 0.000 2.319 22 c HA 0.747 5.353 4.570 0.060 0.000 0.323 22 c C -0.040 174.050 174.090 0.001 0.000 1.277 22 c CA -0.328 56.071 56.329 0.116 0.000 1.517 22 c CB -0.545 41.908 42.510 -0.095 0.000 2.206 22 c HN 0.877 nan 8.230 nan 0.000 0.486 23 S N 5.516 121.209 115.700 -0.012 0.000 2.437 23 S HA 0.794 5.300 4.470 0.060 0.000 0.305 23 S C -0.670 173.882 174.600 -0.080 0.000 1.109 23 S CA -0.388 57.722 58.200 -0.150 0.000 1.099 23 S CB 0.653 63.786 63.200 -0.111 0.000 1.004 23 S HN 0.719 nan 8.310 nan 0.000 0.475 24 F N 0.163 120.020 119.950 -0.156 0.000 2.631 24 F HA 0.937 5.500 4.527 0.059 0.000 0.328 24 F C -0.077 175.566 175.800 -0.261 0.000 1.067 24 F CA -1.039 56.848 58.000 -0.188 0.000 0.969 24 F CB 1.267 40.106 39.000 -0.268 0.000 1.332 24 F HN 0.508 nan 8.300 nan 0.000 0.490 25 S N -0.983 114.738 115.700 0.036 0.000 2.607 25 S HA 0.691 5.197 4.470 0.060 0.000 0.273 25 S C -0.042 174.580 174.600 0.037 0.000 1.148 25 S CA -0.432 57.742 58.200 -0.043 0.000 0.833 25 S CB 1.075 64.251 63.200 -0.041 0.000 1.130 25 S HN 2.426 nan 8.310 nan 0.000 0.470 26 G N 0.308 109.126 108.800 0.030 0.000 2.132 26 G HA2 0.023 4.020 3.960 0.060 0.000 0.234 26 G HA3 0.023 4.020 3.960 0.060 0.000 0.234 26 G C -0.220 174.833 174.900 0.255 0.000 0.989 26 G CA 0.425 45.593 45.100 0.113 0.000 0.676 26 G HN 2.136 nan 8.290 nan 0.000 0.522 27 F N -2.073 117.926 119.950 0.082 0.000 2.769 27 F HA 0.762 5.324 4.527 0.059 0.000 0.313 27 F C -0.765 175.124 175.800 0.148 0.000 1.146 27 F CA -0.839 57.193 58.000 0.054 0.000 0.934 27 F CB 0.820 39.802 39.000 -0.030 0.000 1.283 27 F HN 0.419 nan 8.300 nan 0.000 0.443 28 S N 1.607 117.436 115.700 0.216 0.000 2.472 28 S HA 0.553 5.060 4.470 0.060 0.000 0.303 28 S C -0.088 174.657 174.600 0.242 0.000 1.099 28 S CA -0.565 57.739 58.200 0.173 0.000 1.077 28 S CB 1.543 64.820 63.200 0.127 0.000 1.031 28 S HN 0.832 nan 8.310 nan 0.000 0.487 29 L N 4.785 126.156 121.223 0.247 0.000 2.554 29 L HA 0.188 4.564 4.340 0.060 0.000 0.226 29 L C 2.097 179.147 176.870 0.300 0.000 1.137 29 L CA 1.436 56.432 54.840 0.259 0.000 0.863 29 L CB -0.813 41.401 42.059 0.258 0.000 0.985 29 L HN 0.830 nan 8.230 nan 0.000 0.451 30 S N -3.340 112.507 115.700 0.245 0.000 2.527 30 S HA 0.040 4.547 4.470 0.060 0.000 0.222 30 S C 0.991 175.701 174.600 0.183 0.000 0.985 30 S CA -0.110 58.244 58.200 0.256 0.000 0.921 30 S CB -0.911 62.402 63.200 0.188 0.000 0.772 30 S HN 0.374 nan 8.310 nan 0.000 0.529 31 T N 3.641 118.256 114.554 0.102 0.000 2.871 31 T HA 0.118 4.504 4.350 0.060 0.000 0.296 31 T C 0.204 174.716 174.700 -0.314 0.000 0.998 31 T CA 0.214 62.279 62.100 -0.057 0.000 1.162 31 T CB 0.585 69.445 68.868 -0.014 0.000 0.947 31 T HN 0.393 nan 8.240 nan 0.000 0.536 32 S N 2.597 117.925 115.700 -0.620 0.000 2.546 32 S HA 0.337 4.843 4.470 0.060 0.000 0.290 32 S C 1.575 175.543 174.600 -1.053 0.000 1.262 32 S CA 0.723 58.118 58.200 -1.341 0.000 1.083 32 S CB -0.691 61.959 63.200 -0.916 0.000 0.859 32 S HN 1.177 nan 8.310 nan 0.000 0.495 33 G N 3.909 111.874 108.800 -1.392 0.000 2.213 33 G HA2 -0.253 3.743 3.960 0.060 0.000 0.236 33 G HA3 -0.253 3.743 3.960 0.060 0.000 0.236 33 G C 0.064 174.829 174.900 -0.226 0.000 0.991 33 G CA 0.269 44.870 45.100 -0.832 0.000 0.629 33 G HN 0.775 nan 8.290 nan 0.000 0.517 34 M N 1.764 121.390 119.600 0.043 0.000 2.238 34 M HA 0.614 5.130 4.480 0.060 0.000 0.347 34 M C 0.659 177.329 176.300 0.617 0.000 1.173 34 M CA 0.228 55.684 55.300 0.260 0.000 1.147 34 M CB 1.022 33.735 32.600 0.189 0.000 1.547 34 M HN 0.850 nan 8.290 nan 0.000 0.455 35 G N 2.705 111.768 108.800 0.439 0.000 2.690 35 G HA2 0.726 4.722 3.960 0.060 0.000 0.293 35 G HA3 0.726 4.722 3.960 0.060 0.000 0.293 35 G C -2.125 172.613 174.900 -0.271 0.000 1.399 35 G CA -0.662 44.468 45.100 0.050 0.000 0.890 35 G HN 0.701 nan 8.290 nan 0.000 0.485 36 V N -0.250 119.238 119.914 -0.710 0.000 2.841 36 V HA 0.945 5.101 4.120 0.060 0.000 0.310 36 V C 0.510 176.151 176.094 -0.754 0.000 1.090 36 V CA 0.224 62.195 62.300 -0.548 0.000 0.930 36 V CB 1.861 33.486 31.823 -0.331 0.000 1.014 36 V HN 1.341 nan 8.190 nan 0.000 0.425 37 G N 1.751 110.332 108.800 -0.365 0.000 2.921 37 G HA2 0.731 4.727 3.960 0.060 0.000 0.291 37 G HA3 0.731 4.727 3.960 0.060 0.000 0.291 37 G C -2.531 172.190 174.900 -0.298 0.000 1.370 37 G CA -0.607 44.442 45.100 -0.084 0.000 0.847 37 G HN 0.524 nan 8.290 nan 0.000 0.532 38 W N -0.525 120.736 121.300 -0.064 0.000 2.883 38 W HA 0.746 5.438 4.660 0.053 0.000 0.335 38 W C -0.438 176.013 176.519 -0.113 0.000 1.083 38 W CA -0.534 56.772 57.345 -0.066 0.000 1.233 38 W CB 2.108 31.557 29.460 -0.018 0.000 1.412 38 W HN 0.255 nan 8.180 nan 0.000 0.490 39 I N 3.136 123.813 120.570 0.179 0.000 2.828 39 I HA 0.610 4.816 4.170 0.060 0.000 0.302 39 I C -0.253 176.017 176.117 0.255 0.000 1.101 39 I CA -1.504 59.882 61.300 0.143 0.000 1.031 39 I CB 2.401 40.392 38.000 -0.017 0.000 1.231 39 I HN 0.462 nan 8.210 nan 0.000 0.427 40 R N 3.478 124.051 120.500 0.122 0.000 2.837 40 R HA 0.676 5.052 4.340 0.060 0.000 0.271 40 R C -1.425 174.886 176.300 0.017 0.000 0.993 40 R CA -0.936 55.105 56.100 -0.097 0.000 0.931 40 R CB 2.150 32.070 30.300 -0.633 0.000 1.206 40 R HN 0.618 nan 8.270 nan 0.000 0.474 41 Q N 2.002 121.786 119.800 -0.028 0.000 2.337 41 Q HA 0.399 4.775 4.340 0.060 0.000 0.260 41 Q C -2.583 173.402 176.000 -0.025 0.000 0.982 41 Q CA -2.198 53.639 55.803 0.056 0.000 0.734 41 Q CB 2.536 31.402 28.738 0.214 0.000 1.272 41 Q HN 0.439 nan 8.270 nan 0.000 0.461 42 P HA 0.089 nan 4.420 nan 0.000 0.271 42 P C -0.423 176.896 177.300 0.032 0.000 1.233 42 P CA 0.383 63.481 63.100 -0.003 0.000 0.764 42 P CB 0.862 32.568 31.700 0.009 0.000 0.825 43 S N 3.171 118.897 115.700 0.044 0.000 2.599 43 S HA 0.256 4.762 4.470 0.060 0.000 0.303 43 S C 1.624 176.262 174.600 0.063 0.000 1.267 43 S CA 0.601 58.839 58.200 0.062 0.000 1.055 43 S CB -1.012 62.235 63.200 0.079 0.000 0.790 43 S HN 0.886 nan 8.310 nan 0.000 0.500 44 G N 1.739 110.577 108.800 0.064 0.000 2.186 44 G HA2 -0.245 3.751 3.960 0.060 0.000 0.266 44 G HA3 -0.245 3.751 3.960 0.060 0.000 0.266 44 G C 0.395 175.327 174.900 0.052 0.000 0.982 44 G CA 1.216 46.351 45.100 0.059 0.000 0.670 44 G HN 0.888 nan 8.290 nan 0.000 0.533 45 K N -0.778 119.653 120.400 0.052 0.000 2.270 45 K HA 0.671 5.027 4.320 0.060 0.000 0.248 45 K C 1.129 177.762 176.600 0.056 0.000 1.076 45 K CA -0.485 55.831 56.287 0.049 0.000 0.957 45 K CB 0.783 33.309 32.500 0.044 0.000 1.400 45 K HN 0.199 nan 8.250 nan 0.000 0.573 46 G N 0.195 109.030 108.800 0.059 0.000 2.606 46 G HA2 0.527 4.523 3.960 0.060 0.000 0.262 46 G HA3 0.527 4.523 3.960 0.060 0.000 0.262 46 G C -0.879 174.076 174.900 0.093 0.000 1.394 46 G CA -0.801 44.341 45.100 0.070 0.000 1.044 46 G HN 0.264 nan 8.290 nan 0.000 0.553 47 L N -0.081 121.210 121.223 0.114 0.000 2.309 47 L HA 0.534 4.910 4.340 0.060 0.000 0.282 47 L C -0.134 176.833 176.870 0.162 0.000 1.036 47 L CA -0.438 54.498 54.840 0.159 0.000 0.806 47 L CB 1.891 44.069 42.059 0.198 0.000 1.220 47 L HN 0.517 nan 8.230 nan 0.000 0.429 48 E N 2.284 122.581 120.200 0.162 0.000 2.244 48 E HA 0.143 4.529 4.350 0.060 0.000 0.260 48 E C -1.552 175.173 176.600 0.209 0.000 0.884 48 E CA -0.774 55.727 56.400 0.169 0.000 0.777 48 E CB 1.415 31.177 29.700 0.102 0.000 1.197 48 E HN 0.493 nan 8.360 nan 0.000 0.416 49 W N 6.478 127.829 121.300 0.085 0.000 2.216 49 W HA 0.163 4.856 4.660 0.056 0.000 0.326 49 W C -0.430 176.158 176.519 0.114 0.000 1.319 49 W CA 0.037 57.430 57.345 0.081 0.000 1.213 49 W CB 0.550 30.069 29.460 0.098 0.000 1.171 49 W HN 0.654 nan 8.180 nan 0.000 0.557 50 L N 4.093 124.900 121.223 -0.693 0.000 2.541 50 L HA 0.561 4.937 4.340 0.060 0.000 0.187 50 L C 0.797 177.014 176.870 -1.088 0.000 1.098 50 L CA 0.245 54.711 54.840 -0.624 0.000 0.846 50 L CB -0.759 41.192 42.059 -0.180 0.000 1.151 50 L HN 0.510 nan 8.230 nan 0.000 0.492 51 A N -1.479 120.721 122.820 -1.032 0.000 2.608 51 A HA 0.666 5.022 4.320 0.060 0.000 0.292 51 A C -1.964 175.556 177.584 -0.106 0.000 1.066 51 A CA -0.319 51.328 52.037 -0.650 0.000 0.676 51 A CB 1.321 20.135 19.000 -0.309 0.000 1.277 51 A HN 0.253 nan 8.150 nan 0.000 0.413 52 H N -0.410 118.612 119.070 -0.079 0.000 2.851 52 H HA 0.795 5.386 4.556 0.059 0.000 0.372 52 H C -1.473 173.634 175.328 -0.369 0.000 1.158 52 H CA -0.349 55.622 56.048 -0.128 0.000 1.159 52 H CB 1.540 31.265 29.762 -0.061 0.000 1.757 52 H HN 0.766 nan 8.280 nan 0.000 0.546 53 I N 3.604 123.737 120.570 -0.727 0.000 2.582 53 I HA 0.326 4.532 4.170 0.060 0.000 0.292 53 I C -1.276 174.505 176.117 -0.559 0.000 1.066 53 I CA -0.678 60.320 61.300 -0.504 0.000 1.053 53 I CB 1.151 39.025 38.000 -0.209 0.000 1.241 53 I HN 0.605 nan 8.210 nan 0.000 0.421 54 W N 6.505 127.794 121.300 -0.020 0.000 2.509 54 W HA 0.289 4.987 4.660 0.063 0.000 0.351 54 W C 1.007 177.541 176.519 0.025 0.000 1.107 54 W CA -0.639 56.738 57.345 0.054 0.000 1.264 54 W CB 0.514 29.973 29.460 -0.003 0.000 1.312 54 W HN 0.594 nan 8.180 nan 0.000 0.608 55 W N 1.241 122.782 121.300 0.401 0.000 2.296 55 W HA -0.258 4.437 4.660 0.059 0.000 0.296 55 W C 0.576 177.213 176.519 0.198 0.000 1.220 55 W CA 1.855 59.346 57.345 0.243 0.000 1.223 55 W CB -1.100 28.488 29.460 0.214 0.000 1.139 55 W HN 0.402 nan 8.180 nan 0.000 0.534 56 D N -0.363 119.571 120.400 -0.778 0.000 2.525 56 D HA 0.028 4.704 4.640 0.060 0.000 0.229 56 D C 0.211 176.309 176.300 -0.338 0.000 1.202 56 D CA 0.314 53.802 54.000 -0.853 0.000 0.828 56 D CB -0.784 39.027 40.800 -1.649 0.000 1.008 56 D HN 0.006 nan 8.370 nan 0.000 0.493 57 D N -0.615 119.710 120.400 -0.124 0.000 2.911 57 D HA -0.198 4.478 4.640 0.060 0.000 0.199 57 D C -0.270 176.034 176.300 0.007 0.000 1.041 57 D CA 1.159 55.144 54.000 -0.026 0.000 1.013 57 D CB -1.424 39.362 40.800 -0.023 0.000 1.093 57 D HN 0.493 nan 8.370 nan 0.000 0.431 58 D N 0.357 120.770 120.400 0.021 0.000 2.382 58 D HA 0.365 5.041 4.640 0.060 0.000 0.245 58 D C 0.176 176.582 176.300 0.176 0.000 1.120 58 D CA 0.403 54.473 54.000 0.115 0.000 0.890 58 D CB 0.616 41.493 40.800 0.129 0.000 1.201 58 D HN 0.089 nan 8.370 nan 0.000 0.433 59 R N 1.598 122.165 120.500 0.112 0.000 2.771 59 R HA 0.630 5.006 4.340 0.060 0.000 0.274 59 R C -1.248 175.040 176.300 -0.021 0.000 0.987 59 R CA -1.074 54.994 56.100 -0.054 0.000 0.908 59 R CB 2.167 32.368 30.300 -0.165 0.000 1.213 59 R HN 0.320 nan 8.270 nan 0.000 0.468 60 S N 1.116 116.735 115.700 -0.135 0.000 2.571 60 S HA 0.636 5.142 4.470 0.060 0.000 0.284 60 S C -1.727 172.831 174.600 -0.070 0.000 1.128 60 S CA -0.486 57.788 58.200 0.123 0.000 0.970 60 S CB 0.713 64.152 63.200 0.398 0.000 1.039 60 S HN 0.458 nan 8.310 nan 0.000 0.485 61 Y N 1.978 122.434 120.300 0.259 0.000 2.536 61 Y HA 0.459 5.044 4.550 0.058 0.000 0.347 61 Y C 0.409 176.352 175.900 0.071 0.000 1.000 61 Y CA -1.089 56.995 58.100 -0.026 0.000 1.051 61 Y CB 1.124 39.575 38.460 -0.015 0.000 1.259 61 Y HN 0.579 nan 8.280 nan 0.000 0.468 62 N N 3.004 121.684 118.700 -0.033 0.000 2.452 62 N HA 0.110 4.886 4.740 0.060 0.000 0.266 62 N C -2.104 173.506 175.510 0.166 0.000 1.175 62 N CA -1.590 51.565 53.050 0.176 0.000 0.945 62 N CB 1.335 39.840 38.487 0.030 0.000 1.063 62 N HN 0.340 nan 8.380 nan 0.000 0.472 63 P HA -0.054 nan 4.420 nan 0.000 0.218 63 P C 1.080 178.424 177.300 0.073 0.000 1.148 63 P CA 1.015 64.189 63.100 0.124 0.000 0.822 63 P CB 0.315 32.091 31.700 0.127 0.000 0.784 64 S N -0.823 114.924 115.700 0.079 0.000 2.419 64 S HA -0.080 4.426 4.470 0.060 0.000 0.235 64 S C 1.413 176.027 174.600 0.024 0.000 1.019 64 S CA 1.118 59.349 58.200 0.051 0.000 0.982 64 S CB -0.686 62.550 63.200 0.060 0.000 0.789 64 S HN 0.182 nan 8.310 nan 0.000 0.490 65 L N 0.034 121.267 121.223 0.016 0.000 2.858 65 L HA 0.328 4.704 4.340 0.060 0.000 0.251 65 L C 1.637 178.468 176.870 -0.065 0.000 1.149 65 L CA -0.158 54.672 54.840 -0.017 0.000 0.955 65 L CB -0.040 42.012 42.059 -0.012 0.000 1.289 65 L HN 0.014 nan 8.230 nan 0.000 0.542 66 K N 1.913 122.274 120.400 -0.065 0.000 2.097 66 K HA -0.278 4.078 4.320 0.060 0.000 0.214 66 K C 2.208 178.681 176.600 -0.212 0.000 1.052 66 K CA 2.503 58.694 56.287 -0.161 0.000 0.932 66 K CB -0.414 32.039 32.500 -0.078 0.000 0.716 66 K HN 0.377 nan 8.250 nan 0.000 0.455 67 S N -0.737 114.888 115.700 -0.124 0.000 2.474 67 S HA -0.116 4.390 4.470 0.060 0.000 0.235 67 S C 1.713 176.243 174.600 -0.117 0.000 0.997 67 S CA 0.979 59.112 58.200 -0.112 0.000 0.949 67 S CB -0.156 63.002 63.200 -0.069 0.000 0.766 67 S HN 0.531 nan 8.310 nan 0.000 0.517 68 Q N -0.098 119.632 119.800 -0.117 0.000 2.352 68 Q HA 0.425 4.801 4.340 0.060 0.000 0.212 68 Q C -0.239 175.686 176.000 -0.125 0.000 0.888 68 Q CA 0.014 55.756 55.803 -0.101 0.000 0.934 68 Q CB 0.431 29.128 28.738 -0.068 0.000 1.093 68 Q HN 0.500 nan 8.270 nan 0.000 0.523 69 L N 0.772 121.883 121.223 -0.185 0.000 2.322 69 L HA 0.464 4.841 4.340 0.060 0.000 0.279 69 L C -0.481 176.256 176.870 -0.221 0.000 1.036 69 L CA -0.353 54.386 54.840 -0.168 0.000 0.807 69 L CB 1.961 43.963 42.059 -0.096 0.000 1.226 69 L HN -0.133 nan 8.230 nan 0.000 0.433 70 T N 3.632 118.176 114.554 -0.016 0.000 3.031 70 T HA 0.438 4.824 4.350 0.060 0.000 0.305 70 T C -0.634 174.185 174.700 0.199 0.000 0.985 70 T CA -0.292 61.872 62.100 0.107 0.000 1.008 70 T CB 1.709 70.590 68.868 0.021 0.000 1.005 70 T HN 0.365 nan 8.240 nan 0.000 0.444 71 I N 3.563 124.336 120.570 0.338 0.000 2.392 71 I HA 0.723 4.929 4.170 0.060 0.000 0.295 71 I C -0.010 176.208 176.117 0.168 0.000 0.985 71 I CA 0.054 61.458 61.300 0.174 0.000 1.221 71 I CB 0.916 38.942 38.000 0.043 0.000 1.366 71 I HN 0.831 nan 8.210 nan 0.000 0.467 72 S N 6.075 121.902 115.700 0.211 0.000 2.705 72 S HA 0.745 5.251 4.470 0.060 0.000 0.280 72 S C -1.293 173.485 174.600 0.296 0.000 1.174 72 S CA -0.937 57.404 58.200 0.234 0.000 0.823 72 S CB 2.071 65.411 63.200 0.234 0.000 1.162 72 S HN 0.729 nan 8.310 nan 0.000 0.487 73 K N -0.405 120.166 120.400 0.285 0.000 2.536 73 K HA 0.675 5.031 4.320 0.060 0.000 0.269 73 K C -2.215 174.554 176.600 0.281 0.000 0.965 73 K CA -0.760 55.661 56.287 0.223 0.000 0.860 73 K CB 1.850 34.435 32.500 0.141 0.000 1.423 73 K HN 0.447 nan 8.250 nan 0.000 0.438 74 D N 1.278 121.808 120.400 0.217 0.000 2.408 74 D HA 0.314 4.990 4.640 0.060 0.000 0.261 74 D C 0.445 176.793 176.300 0.079 0.000 1.190 74 D CA -0.467 53.643 54.000 0.184 0.000 0.910 74 D CB 1.538 42.496 40.800 0.264 0.000 1.097 74 D HN 0.674 nan 8.370 nan 0.000 0.522 75 A N 2.940 125.825 122.820 0.109 0.000 1.972 75 A HA -0.009 4.347 4.320 0.060 0.000 0.219 75 A C 2.063 179.676 177.584 0.048 0.000 1.169 75 A CA 1.726 53.836 52.037 0.121 0.000 0.635 75 A CB -0.192 18.903 19.000 0.159 0.000 0.810 75 A HN 0.555 nan 8.150 nan 0.000 0.446 76 A N -0.348 122.493 122.820 0.035 0.000 1.930 76 A HA -0.099 4.257 4.320 0.060 0.000 0.217 76 A C 2.176 179.730 177.584 -0.049 0.000 1.175 76 A CA 1.335 53.376 52.037 0.006 0.000 0.627 76 A CB -0.330 18.683 19.000 0.021 0.000 0.815 76 A HN 0.507 nan 8.150 nan 0.000 0.443 77 R N -0.980 119.480 120.500 -0.066 0.000 2.310 77 R HA 0.077 4.453 4.340 0.060 0.000 0.202 77 R C -0.465 175.656 176.300 -0.299 0.000 0.933 77 R CA 0.442 56.469 56.100 -0.122 0.000 1.054 77 R CB -0.223 30.048 30.300 -0.048 0.000 0.985 77 R HN 0.706 nan 8.270 nan 0.000 0.489 78 N N 1.404 119.850 118.700 -0.422 0.000 2.756 78 N HA -0.187 4.589 4.740 0.060 0.000 0.248 78 N C -1.244 173.475 175.510 -1.318 0.000 1.062 78 N CA 0.469 52.854 53.050 -1.107 0.000 0.696 78 N CB -0.663 37.148 38.487 -1.126 0.000 0.946 78 N HN 0.298 nan 8.380 nan 0.000 0.548 79 Q N -0.034 119.399 119.800 -0.612 0.000 2.347 79 Q HA 0.681 5.057 4.340 0.060 0.000 0.271 79 Q C -0.994 174.770 176.000 -0.393 0.000 1.064 79 Q CA -0.824 54.678 55.803 -0.501 0.000 0.800 79 Q CB 3.046 31.480 28.738 -0.507 0.000 1.304 79 Q HN 0.031 nan 8.270 nan 0.000 0.438 80 V N 2.615 122.322 119.914 -0.345 0.000 2.680 80 V HA 0.606 4.762 4.120 0.060 0.000 0.309 80 V C -1.124 174.771 176.094 -0.332 0.000 1.052 80 V CA -0.592 61.571 62.300 -0.229 0.000 0.908 80 V CB 1.376 33.237 31.823 0.064 0.000 1.001 80 V HN 0.569 nan 8.190 nan 0.000 0.431 81 F N 3.945 124.058 119.950 0.273 0.000 2.546 81 F HA 0.787 5.349 4.527 0.059 0.000 0.320 81 F C -0.424 175.402 175.800 0.044 0.000 1.076 81 F CA -0.899 57.199 58.000 0.163 0.000 0.928 81 F CB 1.820 40.854 39.000 0.057 0.000 1.189 81 F HN 0.266 nan 8.300 nan 0.000 0.465 82 L N 2.459 123.637 121.223 -0.075 0.000 2.386 82 L HA 0.636 5.012 4.340 0.060 0.000 0.271 82 L C -0.899 175.824 176.870 -0.244 0.000 0.993 82 L CA -0.563 54.089 54.840 -0.313 0.000 0.819 82 L CB 1.866 43.353 42.059 -0.954 0.000 1.294 82 L HN 0.711 nan 8.230 nan 0.000 0.414 83 R N 5.230 125.640 120.500 -0.150 0.000 2.494 83 R HA 0.742 5.118 4.340 0.060 0.000 0.305 83 R C -1.666 174.546 176.300 -0.146 0.000 0.959 83 R CA -0.551 55.464 56.100 -0.143 0.000 0.864 83 R CB 1.144 31.389 30.300 -0.091 0.000 1.159 83 R HN 0.728 nan 8.270 nan 0.000 0.446 84 I N 4.305 124.777 120.570 -0.162 0.000 2.439 84 I HA 0.226 4.432 4.170 0.060 0.000 0.283 84 I C 0.109 176.162 176.117 -0.106 0.000 1.023 84 I CA -0.887 60.334 61.300 -0.131 0.000 1.100 84 I CB 2.017 39.933 38.000 -0.139 0.000 1.238 84 I HN 0.668 nan 8.210 nan 0.000 0.445 85 T N 0.536 115.038 114.554 -0.087 0.000 2.918 85 T HA 0.337 4.723 4.350 0.060 0.000 0.283 85 T C 0.623 175.287 174.700 -0.059 0.000 1.001 85 T CA -0.600 61.457 62.100 -0.072 0.000 1.041 85 T CB 1.438 70.265 68.868 -0.069 0.000 1.028 85 T HN 0.606 nan 8.240 nan 0.000 0.511 86 S N -0.372 115.298 115.700 -0.051 0.000 3.631 86 S HA -0.125 4.381 4.470 0.060 0.000 0.366 86 S C 0.565 175.145 174.600 -0.034 0.000 0.993 86 S CA 0.336 58.511 58.200 -0.040 0.000 1.167 86 S CB -2.782 60.396 63.200 -0.037 0.000 0.909 86 S HN 1.527 nan 8.310 nan 0.000 0.478 87 V N -1.494 118.398 119.914 -0.036 0.000 3.096 87 V HA 0.745 4.901 4.120 0.060 0.000 0.306 87 V C 0.413 176.497 176.094 -0.015 0.000 1.088 87 V CA -0.228 62.058 62.300 -0.023 0.000 1.129 87 V CB 1.322 33.129 31.823 -0.027 0.000 1.014 87 V HN 0.447 nan 8.190 nan 0.000 0.486 88 D N -0.018 120.380 120.400 -0.003 0.000 2.579 88 D HA 0.410 5.086 4.640 0.060 0.000 0.257 88 D C 1.067 177.370 176.300 0.004 0.000 1.176 88 D CA 0.208 54.204 54.000 -0.007 0.000 0.914 88 D CB 2.035 42.829 40.800 -0.010 0.000 1.431 88 D HN 0.844 nan 8.370 nan 0.000 0.454 89 T N -1.056 113.493 114.554 -0.009 0.000 2.802 89 T HA -0.183 4.203 4.350 0.060 0.000 0.269 89 T C 1.813 176.522 174.700 0.015 0.000 1.062 89 T CA 1.420 63.517 62.100 -0.005 0.000 1.133 89 T CB -0.545 68.303 68.868 -0.035 0.000 0.852 89 T HN 0.401 nan 8.240 nan 0.000 0.485 90 A N 2.061 124.889 122.820 0.013 0.000 2.070 90 A HA -0.078 4.278 4.320 0.060 0.000 0.220 90 A C 1.962 179.572 177.584 0.043 0.000 1.159 90 A CA 1.423 53.474 52.037 0.022 0.000 0.656 90 A CB -0.457 18.552 19.000 0.016 0.000 0.800 90 A HN 0.555 nan 8.150 nan 0.000 0.453 91 D N -0.135 120.303 120.400 0.063 0.000 2.340 91 D HA 0.029 4.705 4.640 0.060 0.000 0.220 91 D C -0.081 176.325 176.300 0.176 0.000 1.039 91 D CA 0.350 54.424 54.000 0.123 0.000 0.866 91 D CB -0.166 40.710 40.800 0.126 0.000 0.913 91 D HN 0.187 nan 8.370 nan 0.000 0.523 92 T N 1.568 116.192 114.554 0.117 0.000 2.829 92 T HA 0.407 4.793 4.350 0.060 0.000 0.293 92 T C 0.220 174.976 174.700 0.094 0.000 0.970 92 T CA 0.067 62.246 62.100 0.132 0.000 1.168 92 T CB 0.788 69.719 68.868 0.105 0.000 0.911 92 T HN 0.164 nan 8.240 nan 0.000 0.535 93 A N 3.296 126.184 122.820 0.113 0.000 2.544 93 A HA 0.621 4.977 4.320 0.060 0.000 0.291 93 A C -0.311 177.247 177.584 -0.044 0.000 1.055 93 A CA -1.004 50.993 52.037 -0.067 0.000 0.651 93 A CB 0.898 19.665 19.000 -0.388 0.000 1.296 93 A HN 0.541 nan 8.150 nan 0.000 0.431 94 T N 1.549 116.017 114.554 -0.144 0.000 2.780 94 T HA 0.532 4.918 4.350 0.060 0.000 0.294 94 T C -1.163 173.310 174.700 -0.377 0.000 0.949 94 T CA 0.700 62.684 62.100 -0.193 0.000 1.074 94 T CB -0.184 68.510 68.868 -0.290 0.000 0.910 94 T HN 0.319 nan 8.240 nan 0.000 0.501 95 Y N 2.485 122.688 120.300 -0.163 0.000 2.335 95 Y HA 0.435 5.029 4.550 0.074 0.000 0.339 95 Y C -0.325 175.608 175.900 0.056 0.000 0.987 95 Y CA -0.954 57.161 58.100 0.025 0.000 1.140 95 Y CB 0.710 39.237 38.460 0.112 0.000 1.173 95 Y HN 0.573 nan 8.280 nan 0.000 0.486 96 Y N 1.658 122.201 120.300 0.406 0.000 2.360 96 Y HA 0.430 5.006 4.550 0.042 0.000 0.337 96 Y C 0.078 175.944 175.900 -0.057 0.000 1.039 96 Y CA -1.079 57.159 58.100 0.231 0.000 1.109 96 Y CB 1.313 39.929 38.460 0.260 0.000 1.201 96 Y HN 0.594 nan 8.280 nan 0.000 0.458 97 c N 5.491 123.966 118.600 -0.209 0.000 2.369 97 c HA 0.860 5.466 4.570 0.060 0.000 0.358 97 c C -0.273 173.584 174.090 -0.388 0.000 1.274 97 c CA -0.435 55.450 56.329 -0.740 0.000 1.935 97 c CB -1.341 40.677 42.510 -0.820 0.000 2.431 97 c HN 0.698 nan 8.230 nan 0.000 0.545 98 V N 4.847 124.470 119.914 -0.484 0.000 2.876 98 V HA 0.675 4.831 4.120 0.060 0.000 0.312 98 V C -0.504 175.475 176.094 -0.191 0.000 1.085 98 V CA -0.948 61.085 62.300 -0.444 0.000 0.945 98 V CB 1.468 32.715 31.823 -0.961 0.000 1.017 98 V HN 1.036 nan 8.190 nan 0.000 0.428 99 R N 2.788 123.252 120.500 -0.061 0.000 2.428 99 R HA 0.777 5.153 4.340 0.060 0.000 0.294 99 R C -0.526 175.850 176.300 0.127 0.000 1.000 99 R CA -0.703 55.375 56.100 -0.037 0.000 0.960 99 R CB 1.340 31.506 30.300 -0.223 0.000 1.076 99 R HN 0.983 nan 8.270 nan 0.000 0.475 100 R N 2.788 123.382 120.500 0.156 0.000 2.523 100 R HA 0.362 4.738 4.340 0.060 0.000 0.278 100 R C -1.818 174.609 176.300 0.211 0.000 1.150 100 R CA -0.398 55.739 56.100 0.062 0.000 0.987 100 R CB 1.867 32.085 30.300 -0.137 0.000 1.232 100 R HN 0.795 nan 8.270 nan 0.000 0.424 101 A N 1.818 124.659 122.820 0.036 0.000 2.293 101 A HA 0.303 4.659 4.320 0.060 0.000 0.302 101 A C 0.072 177.717 177.584 0.101 0.000 1.119 101 A CA -0.482 51.632 52.037 0.128 0.000 0.823 101 A CB 0.391 19.290 19.000 -0.168 0.000 1.097 101 A HN 0.982 nan 8.150 nan 0.000 0.491 102 H N -0.775 118.285 119.070 -0.016 0.000 2.517 102 H HA 0.364 4.956 4.556 0.060 0.000 0.282 102 H C 0.145 175.325 175.328 -0.247 0.000 1.023 102 H CA 0.428 56.302 56.048 -0.290 0.000 1.169 102 H CB -0.341 28.925 29.762 -0.828 0.000 1.454 102 H HN 0.488 nan 8.280 nan 0.000 0.556 103 T N -4.400 109.917 114.554 -0.394 0.000 2.876 103 T HA 0.180 4.566 4.350 0.060 0.000 0.289 103 T C 1.037 175.547 174.700 -0.317 0.000 1.014 103 T CA -0.276 61.629 62.100 -0.324 0.000 0.986 103 T CB 1.825 70.471 68.868 -0.371 0.000 1.021 103 T HN 0.146 nan 8.240 nan 0.000 0.458 104 T N 1.292 115.697 114.554 -0.249 0.000 2.788 104 T HA -0.146 4.241 4.350 0.060 0.000 0.268 104 T C 1.905 176.441 174.700 -0.273 0.000 1.044 104 T CA 1.956 63.899 62.100 -0.261 0.000 1.139 104 T CB -0.472 68.314 68.868 -0.137 0.000 0.867 104 T HN 0.594 nan 8.240 nan 0.000 0.454 105 V N 0.617 120.412 119.914 -0.198 0.000 2.358 105 V HA 0.011 4.167 4.120 0.060 0.000 0.246 105 V C 2.290 178.288 176.094 -0.160 0.000 1.047 105 V CA 1.628 63.847 62.300 -0.135 0.000 1.035 105 V CB -0.497 31.262 31.823 -0.107 0.000 0.658 105 V HN 0.455 nan 8.190 nan 0.000 0.452 106 L N 1.268 122.351 121.223 -0.234 0.000 2.478 106 L HA 0.433 4.810 4.340 0.060 0.000 0.223 106 L C 1.189 177.865 176.870 -0.323 0.000 1.140 106 L CA 1.320 56.026 54.840 -0.224 0.000 0.842 106 L CB -0.891 41.028 42.059 -0.233 0.000 0.953 106 L HN 0.663 nan 8.230 nan 0.000 0.452 107 G N 0.168 108.587 108.800 -0.636 0.000 2.798 107 G HA2 -0.167 3.829 3.960 0.060 0.000 0.658 107 G HA3 -0.167 3.829 3.960 0.060 0.000 0.658 107 G C -0.479 173.522 174.900 -1.498 0.000 1.148 107 G CA -0.571 43.672 45.100 -1.429 0.000 1.200 107 G HN 0.025 nan 8.290 nan 0.000 0.519 108 D N 1.682 121.191 120.400 -1.485 0.000 2.631 108 D HA 0.532 5.208 4.640 0.060 0.000 0.227 108 D C 0.099 176.094 176.300 -0.508 0.000 1.146 108 D CA 0.274 53.830 54.000 -0.740 0.000 1.009 108 D CB -0.217 40.324 40.800 -0.431 0.000 1.057 108 D HN 0.633 nan 8.370 nan 0.000 0.509 109 W N 0.931 122.070 121.300 -0.268 0.000 3.189 109 W HA 0.328 5.023 4.660 0.059 0.000 0.314 109 W C -1.693 174.628 176.519 -0.331 0.000 1.204 109 W CA -1.541 55.610 57.345 -0.323 0.000 1.171 109 W CB -0.444 28.910 29.460 -0.176 0.000 1.394 109 W HN -0.125 nan 8.180 nan 0.000 0.568 110 F N 2.712 122.785 119.950 0.204 0.000 2.605 110 F HA 0.488 5.054 4.527 0.065 0.000 0.352 110 F C 1.452 177.382 175.800 0.217 0.000 1.236 110 F CA -0.069 57.968 58.000 0.061 0.000 1.267 110 F CB 0.187 39.112 39.000 -0.126 0.000 1.632 110 F HN 0.703 nan 8.300 nan 0.000 0.639 111 A N 1.851 124.826 122.820 0.259 0.000 1.874 111 A HA -0.022 4.334 4.320 0.060 0.000 0.214 111 A C 0.157 177.622 177.584 -0.198 0.000 1.189 111 A CA 0.785 52.709 52.037 -0.188 0.000 0.615 111 A CB -0.341 18.261 19.000 -0.665 0.000 0.830 111 A HN 0.529 nan 8.150 nan 0.000 0.443 112 Y N -1.533 118.941 120.300 0.290 0.000 2.335 112 Y HA 0.449 5.035 4.550 0.060 0.000 0.339 112 Y C -0.900 175.119 175.900 0.198 0.000 0.987 112 Y CA -0.839 57.402 58.100 0.235 0.000 1.140 112 Y CB 0.706 39.228 38.460 0.103 0.000 1.173 112 Y HN 0.295 nan 8.280 nan 0.000 0.486 113 W N 1.407 122.787 121.300 0.134 0.000 2.736 113 W HA 0.650 5.346 4.660 0.060 0.000 0.335 113 W C 0.388 176.971 176.519 0.106 0.000 1.059 113 W CA -1.379 55.996 57.345 0.050 0.000 1.226 113 W CB 1.466 30.881 29.460 -0.075 0.000 1.416 113 W HN 0.680 nan 8.180 nan 0.000 0.505 114 G N 0.928 109.929 108.800 0.335 0.000 2.683 114 G HA2 0.036 4.032 3.960 0.060 0.000 0.260 114 G HA3 0.036 4.032 3.960 0.060 0.000 0.260 114 G C 0.626 175.759 174.900 0.389 0.000 1.238 114 G CA -0.314 44.964 45.100 0.296 0.000 0.934 114 G HN 0.608 nan 8.290 nan 0.000 0.534 115 Q N -0.315 119.659 119.800 0.290 0.000 2.311 115 Q HA 0.206 4.582 4.340 0.060 0.000 0.203 115 Q C 0.983 177.168 176.000 0.308 0.000 0.954 115 Q CA 1.081 57.049 55.803 0.275 0.000 0.885 115 Q CB -0.324 28.516 28.738 0.169 0.000 0.963 115 Q HN 1.445 nan 8.270 nan 0.000 0.471 116 G N 0.461 109.409 108.800 0.247 0.000 2.719 116 G HA2 -0.201 3.795 3.960 0.060 0.000 0.686 116 G HA3 -0.201 3.795 3.960 0.060 0.000 0.686 116 G C -0.831 174.084 174.900 0.025 0.000 1.201 116 G CA -0.087 44.999 45.100 -0.023 0.000 0.768 116 G HN 0.183 nan 8.290 nan 0.000 0.629 117 T N 1.156 115.749 114.554 0.064 0.000 2.779 117 T HA 0.552 4.938 4.350 0.060 0.000 0.280 117 T C 0.184 174.946 174.700 0.104 0.000 0.987 117 T CA -0.514 61.646 62.100 0.100 0.000 0.966 117 T CB 0.940 69.894 68.868 0.144 0.000 0.933 117 T HN 1.442 nan 8.240 nan 0.000 0.442 118 L N 6.917 128.186 121.223 0.076 0.000 2.360 118 L HA 0.576 4.952 4.340 0.060 0.000 0.276 118 L C -0.876 176.068 176.870 0.123 0.000 1.121 118 L CA 0.232 55.127 54.840 0.092 0.000 0.845 118 L CB 0.673 42.770 42.059 0.062 0.000 1.143 118 L HN 0.452 nan 8.230 nan 0.000 0.452 119 V N 4.829 124.856 119.914 0.189 0.000 2.444 119 V HA 0.462 4.618 4.120 0.060 0.000 0.294 119 V C 0.012 176.210 176.094 0.173 0.000 1.022 119 V CA -0.486 61.910 62.300 0.160 0.000 0.850 119 V CB 1.736 33.636 31.823 0.129 0.000 0.992 119 V HN 0.871 nan 8.190 nan 0.000 0.426 120 T N 4.633 119.278 114.554 0.152 0.000 2.794 120 T HA 0.582 4.968 4.350 0.060 0.000 0.280 120 T C -0.388 174.413 174.700 0.169 0.000 0.987 120 T CA -0.357 61.856 62.100 0.189 0.000 0.993 120 T CB 1.620 70.641 68.868 0.255 0.000 0.939 120 T HN 0.332 nan 8.240 nan 0.000 0.449 121 V N 3.712 123.704 119.914 0.131 0.000 2.378 121 V HA 0.785 4.941 4.120 0.060 0.000 0.288 121 V C -0.082 176.030 176.094 0.030 0.000 1.016 121 V CA -0.588 61.756 62.300 0.072 0.000 0.840 121 V CB 1.099 32.947 31.823 0.042 0.000 0.994 121 V HN 1.019 nan 8.190 nan 0.000 0.431 122 S N 3.699 119.386 115.700 -0.022 0.000 2.547 122 S HA 0.680 5.186 4.470 0.060 0.000 0.270 122 S C 0.387 174.845 174.600 -0.236 0.000 1.150 122 S CA 0.072 58.164 58.200 -0.180 0.000 0.850 122 S CB 2.025 65.015 63.200 -0.350 0.000 1.118 122 S HN 1.114 nan 8.310 nan 0.000 0.461 123 A N 1.516 124.194 122.820 -0.237 0.000 2.235 123 A HA 0.624 4.980 4.320 0.060 0.000 0.208 123 A C 1.236 178.670 177.584 -0.251 0.000 1.172 123 A CA 0.633 52.556 52.037 -0.189 0.000 0.786 123 A CB -1.051 17.866 19.000 -0.138 0.000 0.804 123 A HN 1.571 nan 8.150 nan 0.000 0.479 124 A N 0.860 123.389 122.820 -0.485 0.000 2.425 124 A HA 0.481 4.837 4.320 0.060 0.000 0.249 124 A C 0.318 177.728 177.584 -0.290 0.000 1.084 124 A CA -0.344 51.380 52.037 -0.521 0.000 0.781 124 A CB 0.301 18.735 19.000 -0.943 0.000 1.019 124 A HN 0.291 nan 8.150 nan 0.000 0.490 125 K N 1.320 121.685 120.400 -0.058 0.000 2.098 125 K HA 0.303 4.659 4.320 0.060 0.000 0.257 125 K C 0.145 176.897 176.600 0.253 0.000 0.999 125 K CA -0.286 56.058 56.287 0.096 0.000 0.924 125 K CB 0.431 32.968 32.500 0.061 0.000 1.028 125 K HN 0.684 nan 8.250 nan 0.000 0.466 126 T N 2.302 117.028 114.554 0.286 0.000 2.849 126 T HA 0.036 4.422 4.350 0.060 0.000 0.289 126 T C -0.131 174.725 174.700 0.259 0.000 1.010 126 T CA 0.669 62.956 62.100 0.311 0.000 1.161 126 T CB -0.079 68.901 68.868 0.187 0.000 0.989 126 T HN 0.384 nan 8.240 nan 0.000 0.523 127 T N 2.765 117.513 114.554 0.322 0.000 3.011 127 T HA 0.591 4.977 4.350 0.060 0.000 0.303 127 T C 0.117 174.950 174.700 0.222 0.000 0.997 127 T CA -0.752 61.482 62.100 0.223 0.000 1.007 127 T CB 1.464 70.440 68.868 0.179 0.000 1.017 127 T HN 0.767 nan 8.240 nan 0.000 0.443 128 A N 5.116 128.038 122.820 0.169 0.000 2.445 128 A HA 0.623 4.979 4.320 0.060 0.000 0.242 128 A C -2.094 175.500 177.584 0.016 0.000 1.075 128 A CA -1.009 51.101 52.037 0.122 0.000 0.777 128 A CB -0.313 18.748 19.000 0.101 0.000 1.013 128 A HN 0.533 nan 8.150 nan 0.000 0.493 129 P HA 0.255 nan 4.420 nan 0.000 0.276 129 P C -0.525 176.712 177.300 -0.105 0.000 1.252 129 P CA -0.325 62.745 63.100 -0.049 0.000 0.802 129 P CB 0.909 32.532 31.700 -0.129 0.000 1.035 130 S N -0.011 115.581 115.700 -0.181 0.000 2.525 130 S HA 0.379 4.885 4.470 0.060 0.000 0.278 130 S C -0.118 174.101 174.600 -0.635 0.000 1.234 130 S CA -0.563 57.390 58.200 -0.411 0.000 1.058 130 S CB 0.621 63.522 63.200 -0.498 0.000 0.983 130 S HN 0.188 nan 8.310 nan 0.000 0.495 131 V N 4.358 123.930 119.914 -0.569 0.000 2.378 131 V HA 0.406 4.562 4.120 0.060 0.000 0.288 131 V C -1.266 174.653 176.094 -0.292 0.000 1.016 131 V CA -0.571 61.497 62.300 -0.387 0.000 0.840 131 V CB 0.517 32.222 31.823 -0.196 0.000 0.994 131 V HN 0.862 nan 8.190 nan 0.000 0.431 132 Y N 6.243 126.555 120.300 0.020 0.000 2.341 132 Y HA 0.498 5.084 4.550 0.060 0.000 0.338 132 Y C -2.163 173.765 175.900 0.045 0.000 0.965 132 Y CA -2.782 55.338 58.100 0.034 0.000 1.108 132 Y CB 2.683 41.167 38.460 0.040 0.000 1.180 132 Y HN 0.439 nan 8.280 nan 0.000 0.458 133 P HA 0.212 nan 4.420 nan 0.000 0.279 133 P C -1.026 176.370 177.300 0.160 0.000 1.239 133 P CA -0.184 63.019 63.100 0.172 0.000 0.789 133 P CB 1.614 33.408 31.700 0.157 0.000 0.933 134 L N 2.193 123.507 121.223 0.151 0.000 2.353 134 L HA 0.581 4.957 4.340 0.060 0.000 0.270 134 L C 0.375 177.270 176.870 0.043 0.000 1.003 134 L CA -0.815 54.086 54.840 0.101 0.000 0.862 134 L CB 1.527 43.650 42.059 0.107 0.000 1.221 134 L HN 0.360 nan 8.230 nan 0.000 0.430 135 A N 4.609 127.459 122.820 0.051 0.000 2.303 135 A HA 0.856 5.212 4.320 0.060 0.000 0.317 135 A C -2.322 175.278 177.584 0.026 0.000 1.149 135 A CA -1.386 50.672 52.037 0.035 0.000 0.822 135 A CB 0.278 19.387 19.000 0.181 0.000 1.131 135 A HN 0.424 nan 8.150 nan 0.000 0.493 136 P HA 0.233 nan 4.420 nan 0.000 0.268 136 P C 0.377 177.723 177.300 0.077 0.000 1.208 136 P CA -0.154 62.962 63.100 0.027 0.000 0.777 136 P CB 0.270 31.998 31.700 0.047 0.000 0.875 145 S N 1.003 116.711 115.700 0.014 0.000 2.566 145 S HA 0.864 5.370 4.470 0.060 0.000 0.298 145 S C -0.818 173.784 174.600 0.005 0.000 1.083 145 S CA -0.233 57.971 58.200 0.006 0.000 0.978 145 S CB 1.956 65.152 63.200 -0.007 0.000 1.073 145 S HN 1.288 nan 8.310 nan 0.000 0.491 146 V N 1.815 121.725 119.914 -0.008 0.000 2.680 146 V HA 0.745 4.901 4.120 0.060 0.000 0.309 146 V C -0.825 175.196 176.094 -0.121 0.000 1.052 146 V CA -0.151 62.131 62.300 -0.030 0.000 0.908 146 V CB 2.208 34.056 31.823 0.043 0.000 1.001 146 V HN 1.129 nan 8.190 nan 0.000 0.431 147 T N 7.595 122.063 114.554 -0.144 0.000 2.779 147 T HA 0.685 5.071 4.350 0.060 0.000 0.280 147 T C -0.846 173.691 174.700 -0.271 0.000 0.987 147 T CA -0.222 61.767 62.100 -0.186 0.000 0.966 147 T CB 1.161 69.972 68.868 -0.095 0.000 0.933 147 T HN 0.412 nan 8.240 nan 0.000 0.442 148 L N 2.193 123.189 121.223 -0.378 0.000 2.313 148 L HA 0.926 5.302 4.340 0.060 0.000 0.268 148 L C 0.657 177.397 176.870 -0.217 0.000 1.010 148 L CA -0.256 54.348 54.840 -0.393 0.000 0.814 148 L CB 1.822 43.513 42.059 -0.614 0.000 1.304 148 L HN 0.834 nan 8.230 nan 0.000 0.441 149 G N -0.991 107.817 108.800 0.014 0.000 2.694 149 G HA2 0.604 4.600 3.960 0.060 0.000 0.290 149 G HA3 0.604 4.600 3.960 0.060 0.000 0.290 149 G C -2.058 173.104 174.900 0.436 0.000 1.386 149 G CA -0.460 44.785 45.100 0.242 0.000 0.872 149 G HN 0.684 nan 8.290 nan 0.000 0.475 150 c N 0.595 119.437 118.600 0.403 0.000 2.642 150 c HA 0.727 5.333 4.570 0.060 0.000 0.344 150 c C -1.322 172.869 174.090 0.168 0.000 1.110 150 c CA -0.718 55.742 56.329 0.219 0.000 1.298 150 c CB 0.385 42.884 42.510 -0.018 0.000 1.827 150 c HN 0.867 nan 8.230 nan 0.000 0.467 151 L N 6.913 128.224 121.223 0.147 0.000 2.325 151 L HA 0.795 5.171 4.340 0.060 0.000 0.281 151 L C -0.871 176.039 176.870 0.068 0.000 1.004 151 L CA -0.020 54.909 54.840 0.148 0.000 0.823 151 L CB 1.700 43.886 42.059 0.211 0.000 1.236 151 L HN 0.525 nan 8.230 nan 0.000 0.415 152 V N 5.422 125.375 119.914 0.064 0.000 2.313 152 V HA 0.477 4.633 4.120 0.060 0.000 0.278 152 V C -0.153 176.020 176.094 0.132 0.000 1.017 152 V CA -0.633 61.677 62.300 0.017 0.000 0.823 152 V CB 1.054 32.874 31.823 -0.006 0.000 1.010 152 V HN 0.749 nan 8.190 nan 0.000 0.443 153 K N 3.337 123.757 120.400 0.033 0.000 2.376 153 K HA 0.638 4.994 4.320 0.060 0.000 0.257 153 K C 0.514 177.154 176.600 0.066 0.000 0.939 153 K CA 0.126 56.456 56.287 0.072 0.000 0.809 153 K CB 1.596 34.160 32.500 0.106 0.000 1.121 153 K HN 0.955 nan 8.250 nan 0.000 0.425 154 G N 3.742 112.565 108.800 0.038 0.000 2.341 154 G HA2 -0.256 3.740 3.960 0.060 0.000 0.278 154 G HA3 -0.256 3.740 3.960 0.060 0.000 0.278 154 G C -0.931 174.005 174.900 0.061 0.000 1.111 154 G CA 0.663 45.772 45.100 0.015 0.000 0.982 154 G HN 0.634 nan 8.290 nan 0.000 0.502 155 Y N -1.727 118.586 120.300 0.021 0.000 2.509 155 Y HA 0.887 5.472 4.550 0.058 0.000 0.341 155 Y C -0.524 175.505 175.900 0.214 0.000 1.038 155 Y CA -3.180 54.886 58.100 -0.057 0.000 1.089 155 Y CB 1.608 39.814 38.460 -0.422 0.000 1.241 155 Y HN 0.435 nan 8.280 nan 0.000 0.468 156 F N 3.786 123.876 119.950 0.234 0.000 2.650 156 F HA 0.657 5.217 4.527 0.055 0.000 0.310 156 F C -2.900 173.154 175.800 0.424 0.000 1.112 156 F CA -2.166 56.035 58.000 0.335 0.000 0.986 156 F CB 2.449 41.569 39.000 0.201 0.000 1.285 156 F HN 0.446 nan 8.300 nan 0.000 0.440 157 P HA 0.200 nan 4.420 nan 0.000 0.306 157 P C -0.970 176.260 177.300 -0.116 0.000 1.309 157 P CA -0.236 62.340 63.100 -0.875 0.000 0.759 157 P CB 0.921 32.046 31.700 -0.959 0.000 1.314 158 E N 0.053 120.053 120.200 -0.334 0.000 2.392 158 E HA 0.223 4.609 4.350 0.060 0.000 0.259 158 E C -1.716 174.805 176.600 -0.133 0.000 1.108 158 E CA -0.821 55.445 56.400 -0.223 0.000 0.916 158 E CB -0.329 29.115 29.700 -0.427 0.000 0.989 158 E HN 0.435 nan 8.360 nan 0.000 0.432 159 P HA 0.316 nan 4.420 nan 0.000 0.292 159 P C -0.878 176.367 177.300 -0.091 0.000 1.304 159 P CA -0.607 62.442 63.100 -0.085 0.000 0.848 159 P CB 0.915 32.562 31.700 -0.087 0.000 1.260 160 V N -3.637 116.159 119.914 -0.197 0.000 2.864 160 V HA 0.870 5.026 4.120 0.060 0.000 0.314 160 V C -0.226 175.768 176.094 -0.167 0.000 1.073 160 V CA -0.702 61.442 62.300 -0.260 0.000 0.956 160 V CB 1.144 32.630 31.823 -0.561 0.000 1.023 160 V HN 0.806 nan 8.190 nan 0.000 0.435 161 T N 1.481 115.945 114.554 -0.149 0.000 2.855 161 T HA 0.778 5.164 4.350 0.060 0.000 0.281 161 T C -0.826 173.786 174.700 -0.146 0.000 1.007 161 T CA -0.569 61.459 62.100 -0.121 0.000 1.009 161 T CB 1.587 70.396 68.868 -0.098 0.000 0.983 161 T HN 1.112 nan 8.240 nan 0.000 0.455 162 L N 3.217 124.356 121.223 -0.141 0.000 2.439 162 L HA 0.724 5.100 4.340 0.060 0.000 0.270 162 L C -0.383 176.366 176.870 -0.203 0.000 0.972 162 L CA -0.313 54.403 54.840 -0.206 0.000 0.836 162 L CB 1.984 43.922 42.059 -0.203 0.000 1.255 162 L HN 1.174 nan 8.230 nan 0.000 0.404 163 T N -0.631 113.766 114.554 -0.261 0.000 2.916 163 T HA 0.599 4.986 4.350 0.060 0.000 0.292 163 T C -1.268 173.218 174.700 -0.355 0.000 1.064 163 T CA -0.610 61.377 62.100 -0.187 0.000 1.011 163 T CB 1.304 70.127 68.868 -0.075 0.000 1.152 163 T HN 0.506 nan 8.240 nan 0.000 0.510 164 W N 0.928 122.214 121.300 -0.023 0.000 2.529 164 W HA 0.530 5.224 4.660 0.057 0.000 0.321 164 W C 0.103 176.617 176.519 -0.008 0.000 1.047 164 W CA -0.405 56.931 57.345 -0.016 0.000 1.216 164 W CB 0.841 30.287 29.460 -0.024 0.000 1.357 164 W HN 0.776 nan 8.180 nan 0.000 0.489 165 N N 2.132 120.961 118.700 0.215 0.000 2.707 165 N HA -0.253 4.523 4.740 0.060 0.000 0.253 165 N C 0.273 175.826 175.510 0.072 0.000 0.998 165 N CA 1.713 54.841 53.050 0.130 0.000 0.751 165 N CB -1.565 37.005 38.487 0.138 0.000 0.920 165 N HN 0.576 nan 8.380 nan 0.000 0.539 166 S N -3.386 112.332 115.700 0.031 0.000 3.380 166 S HA -0.191 4.315 4.470 0.060 0.000 0.300 166 S C 1.364 175.972 174.600 0.013 0.000 1.255 166 S CA 1.876 60.080 58.200 0.006 0.000 0.963 166 S CB -1.509 61.696 63.200 0.009 0.000 1.106 166 S HN 1.645 nan 8.310 nan 0.000 0.629 167 G N -0.706 108.116 108.800 0.036 0.000 2.213 167 G HA2 -0.293 3.703 3.960 0.060 0.000 0.226 167 G HA3 -0.293 3.703 3.960 0.060 0.000 0.226 167 G C 0.800 175.730 174.900 0.050 0.000 0.992 167 G CA 0.646 45.769 45.100 0.039 0.000 0.632 167 G HN 0.788 nan 8.290 nan 0.000 0.511 168 S N -0.771 114.963 115.700 0.056 0.000 2.419 168 S HA 0.101 4.607 4.470 0.060 0.000 0.233 168 S C 0.818 175.451 174.600 0.056 0.000 1.016 168 S CA 1.239 59.469 58.200 0.050 0.000 0.974 168 S CB 0.008 63.239 63.200 0.052 0.000 0.786 168 S HN 0.628 nan 8.310 nan 0.000 0.492 169 L N 0.956 122.232 121.223 0.088 0.000 2.295 169 L HA 0.460 4.836 4.340 0.060 0.000 0.281 169 L C 0.314 177.228 176.870 0.073 0.000 1.018 169 L CA 0.222 55.104 54.840 0.071 0.000 0.841 169 L CB 1.359 43.473 42.059 0.093 0.000 1.218 169 L HN -0.140 nan 8.230 nan 0.000 0.424 170 S N 0.020 115.733 115.700 0.021 0.000 2.619 170 S HA 0.151 4.657 4.470 0.060 0.000 0.238 170 S C 0.419 174.995 174.600 -0.040 0.000 1.068 170 S CA 0.177 58.384 58.200 0.011 0.000 0.926 170 S CB 0.401 63.605 63.200 0.008 0.000 0.864 170 S HN 0.707 nan 8.310 nan 0.000 0.493 171 S N 0.724 116.392 115.700 -0.055 0.000 2.584 171 S HA 0.572 5.078 4.470 0.060 0.000 0.273 171 S C 1.153 175.678 174.600 -0.126 0.000 1.311 171 S CA 0.175 58.325 58.200 -0.083 0.000 1.034 171 S CB 0.989 64.153 63.200 -0.060 0.000 0.939 171 S HN 0.803 nan 8.310 nan 0.000 0.513 172 G N 0.384 109.087 108.800 -0.162 0.000 2.148 172 G HA2 -0.220 3.777 3.960 0.060 0.000 0.254 172 G HA3 -0.220 3.777 3.960 0.060 0.000 0.254 172 G C -0.043 174.694 174.900 -0.271 0.000 0.981 172 G CA 0.052 45.037 45.100 -0.192 0.000 0.670 172 G HN 1.047 nan 8.290 nan 0.000 0.528 173 V N 1.677 121.411 119.914 -0.300 0.000 2.567 173 V HA 0.562 4.718 4.120 0.060 0.000 0.289 173 V C 0.199 176.029 176.094 -0.439 0.000 1.049 173 V CA -0.707 61.440 62.300 -0.255 0.000 0.969 173 V CB 1.572 33.361 31.823 -0.055 0.000 0.995 173 V HN 0.350 nan 8.190 nan 0.000 0.471 174 H N 2.024 121.024 119.070 -0.116 0.000 2.800 174 H HA 0.373 4.964 4.556 0.058 0.000 0.322 174 H C -0.639 174.442 175.328 -0.411 0.000 0.979 174 H CA -0.348 55.497 56.048 -0.339 0.000 1.277 174 H CB 1.928 31.431 29.762 -0.432 0.000 1.484 174 H HN 0.562 nan 8.280 nan 0.000 0.512 175 T N 5.004 119.400 114.554 -0.265 0.000 2.758 175 T HA 0.313 4.699 4.350 0.060 0.000 0.285 175 T C 0.122 174.690 174.700 -0.220 0.000 0.981 175 T CA -0.477 61.555 62.100 -0.112 0.000 0.965 175 T CB 0.143 69.016 68.868 0.007 0.000 0.927 175 T HN 0.183 nan 8.240 nan 0.000 0.448 176 F N 3.732 123.755 119.950 0.121 0.000 2.385 176 F HA 0.419 4.975 4.527 0.048 0.000 0.336 176 F C -1.729 174.126 175.800 0.092 0.000 1.100 176 F CA -2.573 55.487 58.000 0.101 0.000 1.116 176 F CB 0.226 39.281 39.000 0.092 0.000 1.166 176 F HN 0.331 nan 8.300 nan 0.000 0.511 177 P HA 0.091 nan 4.420 nan 0.000 0.265 177 P C -0.761 176.658 177.300 0.198 0.000 1.187 177 P CA -0.171 63.034 63.100 0.174 0.000 0.766 177 P CB 0.430 32.219 31.700 0.149 0.000 0.820 178 A N 2.516 125.449 122.820 0.187 0.000 2.386 178 A HA 0.490 4.846 4.320 0.060 0.000 0.248 178 A C 0.243 177.969 177.584 0.237 0.000 1.082 178 A CA -0.043 52.131 52.037 0.229 0.000 0.789 178 A CB -0.092 19.054 19.000 0.243 0.000 1.025 178 A HN 0.478 nan 8.150 nan 0.000 0.490 179 V N -0.150 119.882 119.914 0.197 0.000 3.141 179 V HA 0.827 4.983 4.120 0.060 0.000 0.312 179 V C -0.443 175.650 176.094 -0.002 0.000 1.157 179 V CA -1.021 61.346 62.300 0.111 0.000 1.041 179 V CB 1.177 33.036 31.823 0.060 0.000 1.071 179 V HN 0.755 nan 8.190 nan 0.000 0.441 184 L N -0.089 120.989 121.223 -0.242 0.000 2.301 184 L HA 0.790 5.166 4.340 0.060 0.000 0.264 184 L C -0.679 175.999 176.870 -0.320 0.000 1.016 184 L CA -1.332 53.397 54.840 -0.185 0.000 0.821 184 L CB 1.999 44.006 42.059 -0.086 0.000 1.346 184 L HN 0.215 nan 8.230 nan 0.000 0.429 185 Y N -0.449 119.634 120.300 -0.363 0.000 2.335 185 Y HA 0.466 5.043 4.550 0.044 0.000 0.323 185 Y C 0.306 175.852 175.900 -0.591 0.000 1.224 185 Y CA -0.238 57.518 58.100 -0.574 0.000 1.241 185 Y CB 1.893 39.773 38.460 -0.966 0.000 1.235 185 Y HN 0.370 nan 8.280 nan 0.000 0.492 186 T N 4.008 118.498 114.554 -0.107 0.000 2.886 186 T HA 0.581 4.967 4.350 0.060 0.000 0.292 186 T C -1.494 173.301 174.700 0.158 0.000 1.012 186 T CA -0.688 61.431 62.100 0.031 0.000 0.982 186 T CB 1.253 70.144 68.868 0.037 0.000 1.018 186 T HN 0.557 nan 8.240 nan 0.000 0.451 187 L N 2.311 123.687 121.223 0.255 0.000 2.350 187 L HA 0.928 5.304 4.340 0.060 0.000 0.260 187 L C -0.857 176.137 176.870 0.207 0.000 1.015 187 L CA -0.448 54.541 54.840 0.249 0.000 0.821 187 L CB 2.096 44.332 42.059 0.295 0.000 1.370 187 L HN 0.800 nan 8.230 nan 0.000 0.416 188 S N 1.173 117.021 115.700 0.247 0.000 2.564 188 S HA 0.775 5.281 4.470 0.060 0.000 0.274 188 S C -1.038 173.813 174.600 0.418 0.000 1.124 188 S CA -0.637 57.725 58.200 0.271 0.000 0.869 188 S CB 1.767 65.085 63.200 0.197 0.000 1.105 188 S HN 0.743 nan 8.310 nan 0.000 0.472 189 S N 1.030 116.967 115.700 0.395 0.000 2.571 189 S HA 0.736 5.242 4.470 0.060 0.000 0.284 189 S C -0.671 174.246 174.600 0.529 0.000 1.128 189 S CA -0.409 58.072 58.200 0.468 0.000 0.970 189 S CB 1.238 64.692 63.200 0.422 0.000 1.039 189 S HN 1.407 nan 8.310 nan 0.000 0.485 190 S N 2.980 118.934 115.700 0.424 0.000 2.549 190 S HA 0.844 5.351 4.470 0.060 0.000 0.297 190 S C -0.742 173.803 174.600 -0.092 0.000 1.115 190 S CA -0.688 57.633 58.200 0.201 0.000 1.059 190 S CB 1.601 64.944 63.200 0.238 0.000 1.046 190 S HN 0.887 nan 8.310 nan 0.000 0.506 191 V N 1.956 121.590 119.914 -0.466 0.000 2.638 191 V HA 0.658 4.814 4.120 0.060 0.000 0.306 191 V C -0.921 174.915 176.094 -0.430 0.000 1.052 191 V CA -0.178 61.729 62.300 -0.655 0.000 0.885 191 V CB 2.285 33.276 31.823 -1.388 0.000 0.999 191 V HN 1.138 nan 8.190 nan 0.000 0.424 192 T N 6.244 120.633 114.554 -0.274 0.000 2.770 192 T HA 0.661 5.047 4.350 0.060 0.000 0.283 192 T C -0.466 174.140 174.700 -0.157 0.000 0.988 192 T CA -0.279 61.715 62.100 -0.177 0.000 0.957 192 T CB 1.269 70.088 68.868 -0.081 0.000 0.930 192 T HN 0.973 nan 8.240 nan 0.000 0.443 193 V N 0.819 120.653 119.914 -0.133 0.000 3.074 193 V HA 0.862 5.018 4.120 0.060 0.000 0.314 193 V C 0.427 176.508 176.094 -0.022 0.000 1.117 193 V CA -1.277 60.978 62.300 -0.075 0.000 1.014 193 V CB 1.332 33.117 31.823 -0.064 0.000 1.057 193 V HN 0.892 nan 8.190 nan 0.000 0.438 194 T N -0.338 114.217 114.554 0.001 0.000 2.932 194 T HA 0.115 4.501 4.350 0.060 0.000 0.312 194 T C 1.172 175.904 174.700 0.052 0.000 1.071 194 T CA 0.645 62.758 62.100 0.021 0.000 1.128 194 T CB 0.702 69.582 68.868 0.020 0.000 0.984 194 T HN 0.896 nan 8.240 nan 0.000 0.549 195 S N 1.801 117.534 115.700 0.054 0.000 2.419 195 S HA -0.137 4.369 4.470 0.060 0.000 0.235 195 S C 2.297 176.949 174.600 0.086 0.000 1.019 195 S CA 1.385 59.635 58.200 0.083 0.000 0.982 195 S CB -0.566 62.670 63.200 0.061 0.000 0.789 195 S HN 0.991 nan 8.310 nan 0.000 0.490 196 S N 0.508 116.243 115.700 0.058 0.000 2.496 196 S HA -0.005 4.501 4.470 0.060 0.000 0.224 196 S C 1.683 176.315 174.600 0.053 0.000 0.996 196 S CA 0.829 59.054 58.200 0.042 0.000 0.927 196 S CB -0.587 62.628 63.200 0.026 0.000 0.774 196 S HN 0.406 nan 8.310 nan 0.000 0.524 197 T N 0.500 115.104 114.554 0.083 0.000 2.701 197 T HA -0.020 4.366 4.350 0.060 0.000 0.263 197 T C 0.069 174.867 174.700 0.164 0.000 1.040 197 T CA 1.117 63.280 62.100 0.105 0.000 1.147 197 T CB -0.213 68.718 68.868 0.105 0.000 0.865 197 T HN 0.715 nan 8.240 nan 0.000 0.426 198 W N 2.698 123.993 121.300 -0.008 0.000 2.702 198 W HA 0.455 5.152 4.660 0.063 0.000 0.331 198 W C -2.414 174.106 176.519 0.001 0.000 1.049 198 W CA -2.284 55.059 57.345 -0.002 0.000 1.230 198 W CB 1.623 31.077 29.460 -0.009 0.000 1.408 198 W HN -0.123 nan 8.180 nan 0.000 0.492 199 P HA 0.015 nan 4.420 nan 0.000 0.261 199 P C 1.092 178.110 177.300 -0.470 0.000 1.352 199 P CA 0.622 62.994 63.100 -1.213 0.000 0.891 199 P CB 0.304 31.168 31.700 -1.394 0.000 1.383 200 S N -0.532 115.036 115.700 -0.221 0.000 2.348 200 S HA -0.144 4.362 4.470 0.060 0.000 0.221 200 S C 1.044 175.610 174.600 -0.056 0.000 1.033 200 S CA 0.718 58.851 58.200 -0.111 0.000 1.010 200 S CB -0.970 62.197 63.200 -0.055 0.000 0.891 200 S HN 0.248 nan 8.310 nan 0.000 0.442 201 Q N 1.806 121.607 119.800 0.002 0.000 2.230 201 Q HA 0.509 4.885 4.340 0.060 0.000 0.253 201 Q C -0.277 175.793 176.000 0.117 0.000 0.919 201 Q CA -0.493 55.343 55.803 0.055 0.000 0.908 201 Q CB 1.597 30.381 28.738 0.077 0.000 1.245 201 Q HN 0.566 nan 8.270 nan 0.000 0.437 202 S N 2.367 118.138 115.700 0.118 0.000 2.565 202 S HA 0.459 4.965 4.470 0.060 0.000 0.276 202 S C -0.182 174.563 174.600 0.242 0.000 1.326 202 S CA -0.509 57.800 58.200 0.181 0.000 1.045 202 S CB 0.383 63.658 63.200 0.125 0.000 0.918 202 S HN 0.503 nan 8.310 nan 0.000 0.505 203 I N 2.532 123.303 120.570 0.335 0.000 2.466 203 I HA 0.352 4.558 4.170 0.060 0.000 0.289 203 I C -0.440 175.865 176.117 0.314 0.000 1.026 203 I CA -0.511 60.965 61.300 0.292 0.000 1.078 203 I CB 2.398 40.518 38.000 0.199 0.000 1.249 203 I HN 0.629 nan 8.210 nan 0.000 0.429 204 T N 4.268 119.004 114.554 0.304 0.000 2.861 204 T HA 0.195 4.581 4.350 0.060 0.000 0.287 204 T C -0.827 173.930 174.700 0.094 0.000 1.003 204 T CA -0.330 61.888 62.100 0.196 0.000 0.977 204 T CB 1.774 70.705 68.868 0.105 0.000 0.996 204 T HN 0.649 nan 8.240 nan 0.000 0.448 205 c N 4.601 123.103 118.600 -0.163 0.000 2.394 205 c HA 0.505 5.111 4.570 0.060 0.000 0.362 205 c C -0.060 173.814 174.090 -0.360 0.000 1.268 205 c CA -0.730 55.209 56.329 -0.651 0.000 1.828 205 c CB -1.799 40.285 42.510 -0.710 0.000 2.442 205 c HN 0.901 nan 8.230 nan 0.000 0.549 206 N N 4.169 122.653 118.700 -0.361 0.000 2.444 206 N HA 0.567 5.343 4.740 0.060 0.000 0.262 206 N C -1.247 174.123 175.510 -0.233 0.000 0.974 206 N CA -0.483 52.435 53.050 -0.219 0.000 0.933 206 N CB 1.680 40.080 38.487 -0.145 0.000 1.137 206 N HN 0.428 nan 8.380 nan 0.000 0.498 207 V N 1.102 120.900 119.914 -0.193 0.000 2.487 207 V HA 0.816 4.972 4.120 0.060 0.000 0.298 207 V C -0.372 175.636 176.094 -0.144 0.000 1.028 207 V CA -0.831 61.355 62.300 -0.190 0.000 0.860 207 V CB 1.391 33.092 31.823 -0.203 0.000 0.991 207 V HN 0.778 nan 8.190 nan 0.000 0.427 208 A N 3.059 125.796 122.820 -0.138 0.000 2.343 208 A HA 0.671 5.027 4.320 0.060 0.000 0.316 208 A C -0.647 176.884 177.584 -0.087 0.000 1.104 208 A CA -0.496 51.480 52.037 -0.102 0.000 0.768 208 A CB 0.773 19.717 19.000 -0.094 0.000 1.213 208 A HN 0.982 nan 8.150 nan 0.000 0.456 209 H N 4.525 123.483 119.070 -0.188 0.000 2.632 209 H HA 0.265 4.856 4.556 0.058 0.000 0.258 209 H C -2.174 173.078 175.328 -0.127 0.000 1.278 209 H CA -1.926 54.001 56.048 -0.202 0.000 1.352 209 H CB 1.304 30.938 29.762 -0.214 0.000 1.418 209 H HN 0.375 nan 8.280 nan 0.000 0.513 210 P HA -0.230 nan 4.420 nan 0.000 0.215 210 P C 1.458 178.553 177.300 -0.343 0.000 1.163 210 P CA 2.274 65.220 63.100 -0.257 0.000 0.894 210 P CB 0.178 31.756 31.700 -0.203 0.000 0.791 211 A N -0.320 122.160 122.820 -0.567 0.000 1.948 211 A HA -0.211 4.145 4.320 0.060 0.000 0.220 211 A C 2.090 179.510 177.584 -0.273 0.000 1.177 211 A CA 2.463 54.246 52.037 -0.423 0.000 0.636 211 A CB -1.438 17.302 19.000 -0.432 0.000 0.815 211 A HN 0.384 nan 8.150 nan 0.000 0.449 212 S N -1.977 113.542 115.700 -0.301 0.000 2.568 212 S HA 0.308 4.814 4.470 0.060 0.000 0.232 212 S C 0.514 175.097 174.600 -0.028 0.000 0.975 212 S CA 0.703 58.885 58.200 -0.030 0.000 0.949 212 S CB -0.357 62.949 63.200 0.177 0.000 0.829 212 S HN 0.925 nan 8.310 nan 0.000 0.479 213 S N 0.466 116.115 115.700 -0.084 0.000 3.533 213 S HA -0.148 4.358 4.470 0.060 0.000 0.347 213 S C 0.199 174.780 174.600 -0.031 0.000 1.101 213 S CA 1.034 59.199 58.200 -0.057 0.000 1.009 213 S CB -2.589 60.589 63.200 -0.036 0.000 0.916 213 S HN 0.737 nan 8.310 nan 0.000 0.496 214 T N 1.856 116.399 114.554 -0.018 0.000 2.806 214 T HA 0.552 4.938 4.350 0.060 0.000 0.290 214 T C 0.024 174.708 174.700 -0.026 0.000 0.966 214 T CA -0.231 61.870 62.100 0.002 0.000 1.060 214 T CB 1.289 70.187 68.868 0.050 0.000 0.927 214 T HN 0.321 nan 8.240 nan 0.000 0.485 215 K N 2.444 122.824 120.400 -0.033 0.000 2.565 215 K HA 0.633 4.989 4.320 0.060 0.000 0.249 215 K C -1.796 174.776 176.600 -0.048 0.000 0.958 215 K CA -0.575 55.684 56.287 -0.048 0.000 0.806 215 K CB 1.515 33.988 32.500 -0.044 0.000 1.194 215 K HN 0.355 nan 8.250 nan 0.000 0.434 216 V N 3.353 123.228 119.914 -0.066 0.000 2.686 216 V HA 0.349 4.505 4.120 0.060 0.000 0.306 216 V C -1.219 174.831 176.094 -0.073 0.000 1.065 216 V CA -0.940 61.323 62.300 -0.062 0.000 0.894 216 V CB 2.059 33.837 31.823 -0.074 0.000 1.004 216 V HN 0.766 nan 8.190 nan 0.000 0.424 217 D N 3.874 124.245 120.400 -0.049 0.000 2.381 217 D HA 0.404 5.080 4.640 0.060 0.000 0.235 217 D C -0.517 175.769 176.300 -0.023 0.000 1.068 217 D CA -0.580 53.392 54.000 -0.047 0.000 0.832 217 D CB 2.526 43.312 40.800 -0.024 0.000 1.101 217 D HN 0.305 nan 8.370 nan 0.000 0.515 218 K N 2.211 122.591 120.400 -0.033 0.000 2.425 218 K HA 0.179 4.535 4.320 0.060 0.000 0.259 218 K C -0.575 176.058 176.600 0.054 0.000 0.978 218 K CA -0.701 55.592 56.287 0.011 0.000 0.883 218 K CB 1.044 33.545 32.500 0.002 0.000 1.110 218 K HN 0.118 nan 8.250 nan 0.000 0.436 219 K N 5.252 125.705 120.400 0.089 0.000 2.249 219 K HA 0.224 4.580 4.320 0.060 0.000 0.280 219 K C -0.292 176.421 176.600 0.189 0.000 1.033 219 K CA -0.569 55.804 56.287 0.142 0.000 0.946 219 K CB 0.534 33.109 32.500 0.126 0.000 1.005 219 K HN 0.539 nan 8.250 nan 0.000 0.469 220 I N 4.947 125.677 120.570 0.266 0.000 2.308 220 I HA 0.118 4.324 4.170 0.060 0.000 0.293 220 I C 0.274 176.656 176.117 0.442 0.000 1.078 220 I CA -0.064 61.421 61.300 0.308 0.000 1.292 220 I CB 0.488 38.625 38.000 0.230 0.000 1.423 220 I HN 0.566 nan 8.210 nan 0.000 0.493 221 E N 8.174 128.569 120.200 0.326 0.000 2.249 221 E HA 0.380 4.766 4.350 0.060 0.000 0.280 221 E C -2.114 174.699 176.600 0.355 0.000 1.016 221 E CA -1.633 54.932 56.400 0.274 0.000 0.830 221 E CB 1.152 30.944 29.700 0.153 0.000 1.081 221 E HN 0.349 nan 8.360 nan 0.000 0.395 222 P HA 0.101 nan 4.420 nan 0.000 0.272 222 P C -0.226 177.148 177.300 0.124 0.000 1.223 222 P CA -0.124 63.085 63.100 0.182 0.000 0.784 222 P CB 0.934 32.497 31.700 -0.227 0.000 0.923 223 R N 0.000 120.581 120.500 0.135 0.000 2.786 223 R HA 0.000 4.376 4.340 0.060 0.000 0.208 223 R CA 0.000 56.150 56.100 0.084 0.000 0.921 223 R CB 0.000 30.352 30.300 0.087 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535