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 3kj4_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLKESGPGL VAPSQSLSIS cSVSGFSLSS YGVHWVRQSP GQGLEWLGVI DATA SEQUENCE WSGGNTHYNS ALMSRLSISK ENSKNQVFLK MNSLQTDDTA IYYcARVGIY DATA SEQUENCE YEGAWFAYWG QGTLVTVSAA KTTPPSVYPL APGSAAQTNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.021 176.094 -0.122 0.000 1.182 2 V CA 0.000 62.208 62.300 -0.153 0.000 1.235 2 V CB 0.000 31.457 31.823 -0.610 0.000 1.184 3 Q N 5.523 125.305 119.800 -0.031 0.000 2.418 3 Q HA 0.851 5.191 4.340 0.000 0.000 0.282 3 Q C -2.276 173.751 176.000 0.044 0.000 1.044 3 Q CA -1.123 54.700 55.803 0.035 0.000 0.813 3 Q CB 3.252 32.023 28.738 0.054 0.000 1.428 3 Q HN 0.450 nan 8.270 nan 0.000 0.402 4 L N 1.278 122.544 121.223 0.072 0.000 2.365 4 L HA 0.615 4.955 4.340 0.000 0.000 0.273 4 L C -0.468 176.439 176.870 0.062 0.000 1.000 4 L CA -0.603 54.265 54.840 0.046 0.000 0.819 4 L CB 1.308 43.388 42.059 0.036 0.000 1.284 4 L HN 0.803 nan 8.230 nan 0.000 0.418 5 K N 2.418 122.844 120.400 0.042 0.000 2.675 5 K HA 0.310 4.631 4.320 0.000 0.000 0.224 5 K C -0.776 175.874 176.600 0.084 0.000 1.003 5 K CA -0.407 55.920 56.287 0.066 0.000 1.034 5 K CB 1.249 33.777 32.500 0.048 0.000 1.218 5 K HN 0.642 nan 8.250 nan 0.000 0.507 6 E N 0.805 121.079 120.200 0.123 0.000 2.398 6 E HA 0.157 4.508 4.350 0.000 0.000 0.263 6 E C -0.021 176.666 176.600 0.145 0.000 1.046 6 E CA 0.072 56.584 56.400 0.187 0.000 0.908 6 E CB 1.145 31.009 29.700 0.273 0.000 0.963 6 E HN 0.383 nan 8.360 nan 0.000 0.431 7 S N 0.815 116.604 115.700 0.149 0.000 2.688 7 S HA 0.807 5.277 4.470 0.000 0.000 0.275 7 S C -0.502 174.134 174.600 0.060 0.000 1.175 7 S CA 0.065 58.319 58.200 0.089 0.000 0.818 7 S CB 1.133 64.380 63.200 0.078 0.000 1.157 7 S HN 1.152 nan 8.310 nan 0.000 0.482 8 G N 1.442 110.256 108.800 0.024 0.000 2.655 8 G HA2 0.016 3.976 3.960 0.000 0.000 0.680 8 G HA3 0.016 3.976 3.960 0.000 0.000 0.680 8 G C -3.013 171.862 174.900 -0.042 0.000 1.302 8 G CA -0.560 44.536 45.100 -0.007 0.000 0.872 8 G HN 0.816 nan 8.290 nan 0.000 0.540 9 P HA 0.121 nan 4.420 nan 0.000 0.255 9 P C 0.996 178.242 177.300 -0.089 0.000 1.123 9 P CA 1.577 64.630 63.100 -0.079 0.000 0.766 9 P CB -0.085 31.558 31.700 -0.095 0.000 0.705 10 G N 2.228 110.982 108.800 -0.075 0.000 3.062 10 G HA2 0.277 4.237 3.960 0.000 0.000 0.228 10 G HA3 0.277 4.237 3.960 0.000 0.000 0.228 10 G C -0.154 174.698 174.900 -0.079 0.000 1.094 10 G CA 0.022 45.079 45.100 -0.071 0.000 0.782 10 G HN 0.502 nan 8.290 nan 0.000 0.541 11 L N 0.605 121.779 121.223 -0.082 0.000 2.439 11 L HA 0.799 5.140 4.340 0.000 0.000 0.270 11 L C -1.545 175.290 176.870 -0.058 0.000 0.972 11 L CA -1.029 53.763 54.840 -0.080 0.000 0.836 11 L CB 2.487 44.485 42.059 -0.102 0.000 1.255 11 L HN -0.118 nan 8.230 nan 0.000 0.404 12 V N 4.988 124.873 119.914 -0.049 0.000 2.487 12 V HA 0.876 4.996 4.120 0.000 0.000 0.298 12 V C 0.180 176.266 176.094 -0.015 0.000 1.028 12 V CA 0.087 62.359 62.300 -0.046 0.000 0.860 12 V CB 1.656 33.430 31.823 -0.082 0.000 0.991 12 V HN 1.033 nan 8.190 nan 0.000 0.427 13 A N 8.213 131.029 122.820 -0.007 0.000 2.440 13 A HA 0.705 5.025 4.320 0.000 0.000 0.251 13 A C -2.426 175.157 177.584 -0.001 0.000 1.089 13 A CA -1.185 50.858 52.037 0.009 0.000 0.779 13 A CB -0.186 18.820 19.000 0.009 0.000 1.022 13 A HN 0.806 nan 8.150 nan 0.000 0.492 14 P HA 0.132 nan 4.420 nan 0.000 0.267 14 P C 0.456 177.753 177.300 -0.006 0.000 1.200 14 P CA 0.636 63.738 63.100 0.003 0.000 0.772 14 P CB 0.593 32.301 31.700 0.012 0.000 0.855 15 S N -1.059 114.634 115.700 -0.011 0.000 3.586 15 S HA -0.155 4.315 4.470 0.000 0.000 0.309 15 S C 0.135 174.720 174.600 -0.024 0.000 1.195 15 S CA 0.971 59.161 58.200 -0.016 0.000 0.895 15 S CB -1.391 61.803 63.200 -0.011 0.000 0.983 15 S HN 0.621 nan 8.310 nan 0.000 0.563 16 Q N -0.567 119.213 119.800 -0.033 0.000 3.146 16 Q HA 0.630 4.970 4.340 0.000 0.000 0.318 16 Q C -0.437 175.526 176.000 -0.062 0.000 0.992 16 Q CA -0.696 55.081 55.803 -0.043 0.000 0.809 16 Q CB 1.562 30.277 28.738 -0.039 0.000 1.490 16 Q HN 0.185 nan 8.270 nan 0.000 0.493 17 S N 0.432 116.088 115.700 -0.074 0.000 2.525 17 S HA 0.556 5.026 4.470 0.000 0.000 0.290 17 S C -1.252 173.275 174.600 -0.122 0.000 1.152 17 S CA -0.560 57.582 58.200 -0.097 0.000 1.072 17 S CB 0.523 63.667 63.200 -0.093 0.000 1.027 17 S HN 0.367 nan 8.310 nan 0.000 0.500 18 L N 4.173 125.300 121.223 -0.160 0.000 2.329 18 L HA 0.780 5.120 4.340 0.000 0.000 0.279 18 L C -0.539 176.199 176.870 -0.219 0.000 1.014 18 L CA 0.185 54.900 54.840 -0.209 0.000 0.814 18 L CB 1.918 43.804 42.059 -0.290 0.000 1.257 18 L HN 0.549 nan 8.230 nan 0.000 0.424 19 S N 5.466 121.046 115.700 -0.201 0.000 2.779 19 S HA 0.705 5.175 4.470 0.000 0.000 0.293 19 S C -0.729 173.780 174.600 -0.152 0.000 1.150 19 S CA -0.548 57.544 58.200 -0.179 0.000 1.057 19 S CB 0.297 63.408 63.200 -0.149 0.000 1.021 19 S HN 0.568 nan 8.310 nan 0.000 0.485 20 I N 3.332 123.802 120.570 -0.168 0.000 2.707 20 I HA 0.591 4.761 4.170 0.000 0.000 0.309 20 I C 0.224 176.414 176.117 0.122 0.000 1.001 20 I CA -0.643 60.611 61.300 -0.078 0.000 1.129 20 I CB 2.291 40.154 38.000 -0.228 0.000 1.308 20 I HN 0.662 nan 8.210 nan 0.000 0.466 21 S N 2.730 118.573 115.700 0.240 0.000 2.568 21 S HA 0.607 5.077 4.470 0.000 0.000 0.293 21 S C -1.045 173.761 174.600 0.342 0.000 1.089 21 S CA -0.717 57.697 58.200 0.356 0.000 0.945 21 S CB 1.906 65.323 63.200 0.363 0.000 1.077 21 S HN 0.790 nan 8.310 nan 0.000 0.485 22 c N 2.990 121.746 118.600 0.261 0.000 2.344 22 c HA 0.787 5.358 4.570 0.000 0.000 0.326 22 c C 0.186 174.272 174.090 -0.007 0.000 1.201 22 c CA -0.203 56.194 56.329 0.114 0.000 1.410 22 c CB -0.114 42.358 42.510 -0.064 0.000 2.070 22 c HN 1.004 nan 8.230 nan 0.000 0.445 23 S N 4.148 119.845 115.700 -0.006 0.000 2.617 23 S HA 0.840 5.310 4.470 0.000 0.000 0.283 23 S C -0.325 174.218 174.600 -0.095 0.000 1.189 23 S CA -0.180 57.985 58.200 -0.057 0.000 1.036 23 S CB 1.370 64.556 63.200 -0.024 0.000 1.014 23 S HN 1.823 nan 8.310 nan 0.000 0.522 24 V N 1.461 121.268 119.914 -0.177 0.000 2.841 24 V HA 0.946 5.066 4.120 0.000 0.000 0.310 24 V C -0.627 175.282 176.094 -0.308 0.000 1.090 24 V CA -0.657 61.474 62.300 -0.282 0.000 0.930 24 V CB 1.470 32.950 31.823 -0.572 0.000 1.014 24 V HN 1.002 nan 8.190 nan 0.000 0.425 25 S N 1.559 117.111 115.700 -0.246 0.000 2.599 25 S HA 0.956 5.426 4.470 0.000 0.000 0.294 25 S C 0.711 175.214 174.600 -0.162 0.000 1.094 25 S CA -0.152 57.925 58.200 -0.206 0.000 0.931 25 S CB 1.468 64.608 63.200 -0.100 0.000 1.093 25 S HN 2.709 nan 8.310 nan 0.000 0.488 26 G N 0.086 108.822 108.800 -0.107 0.000 2.195 26 G HA2 -0.042 3.918 3.960 0.000 0.000 0.224 26 G HA3 -0.042 3.918 3.960 0.000 0.000 0.224 26 G C -0.211 174.779 174.900 0.149 0.000 0.990 26 G CA 0.235 45.343 45.100 0.014 0.000 0.639 26 G HN 1.940 nan 8.290 nan 0.000 0.514 27 F N -0.715 119.184 119.950 -0.085 0.000 2.793 27 F HA 0.708 5.235 4.527 0.000 0.000 0.316 27 F C -0.443 175.367 175.800 0.016 0.000 1.147 27 F CA -0.821 57.175 58.000 -0.008 0.000 0.930 27 F CB 0.498 39.470 39.000 -0.046 0.000 1.277 27 F HN 0.767 nan 8.300 nan 0.000 0.443 28 S N 2.022 117.837 115.700 0.193 0.000 2.617 28 S HA 0.572 5.042 4.470 0.000 0.000 0.283 28 S C 0.304 175.026 174.600 0.204 0.000 1.189 28 S CA -0.817 57.421 58.200 0.063 0.000 1.036 28 S CB 1.524 64.756 63.200 0.054 0.000 1.014 28 S HN 0.893 nan 8.310 nan 0.000 0.522 29 L N 2.218 123.487 121.223 0.076 0.000 2.313 29 L HA -0.032 4.308 4.340 0.000 0.000 0.214 29 L C 2.676 179.618 176.870 0.119 0.000 1.119 29 L CA 1.019 55.935 54.840 0.127 0.000 0.809 29 L CB -0.683 41.395 42.059 0.032 0.000 0.933 29 L HN 0.925 nan 8.230 nan 0.000 0.449 30 S N -1.677 114.069 115.700 0.076 0.000 2.423 30 S HA -0.107 4.363 4.470 0.000 0.000 0.231 30 S C 1.992 176.613 174.600 0.035 0.000 1.014 30 S CA 1.199 59.430 58.200 0.052 0.000 0.965 30 S CB -0.074 63.142 63.200 0.027 0.000 0.785 30 S HN 0.280 nan 8.310 nan 0.000 0.495 31 S N -0.332 115.397 115.700 0.049 0.000 2.456 31 S HA 0.358 4.829 4.470 0.000 0.000 0.224 31 S C -0.224 174.240 174.600 -0.226 0.000 1.035 31 S CA 0.011 58.156 58.200 -0.092 0.000 0.940 31 S CB -0.032 63.112 63.200 -0.093 0.000 0.799 31 S HN 0.585 nan 8.310 nan 0.000 0.508 32 Y N -0.042 120.320 120.300 0.103 0.000 2.570 32 Y HA 0.644 5.195 4.550 0.000 0.000 0.345 32 Y C 0.520 176.477 175.900 0.094 0.000 1.014 32 Y CA -1.059 57.061 58.100 0.033 0.000 1.063 32 Y CB 1.432 39.784 38.460 -0.181 0.000 1.272 32 Y HN 0.073 nan 8.280 nan 0.000 0.477 33 G N 0.555 109.509 108.800 0.257 0.000 2.432 33 G HA2 0.597 4.557 3.960 0.000 0.000 0.331 33 G HA3 0.597 4.557 3.960 0.000 0.000 0.331 33 G C -1.550 173.411 174.900 0.101 0.000 1.170 33 G CA -0.655 44.556 45.100 0.185 0.000 0.943 33 G HN 0.423 nan 8.290 nan 0.000 0.483 34 V N 1.326 121.242 119.914 0.003 0.000 2.732 34 V HA 0.512 4.633 4.120 0.000 0.000 0.310 34 V C -0.135 175.856 176.094 -0.173 0.000 1.053 34 V CA -0.730 61.542 62.300 -0.045 0.000 0.957 34 V CB 1.583 33.347 31.823 -0.098 0.000 1.018 34 V HN 0.752 nan 8.190 nan 0.000 0.452 35 H N 0.739 119.725 119.070 -0.139 0.000 2.824 35 H HA 0.460 5.017 4.556 0.000 0.000 0.345 35 H C -1.676 173.439 175.328 -0.354 0.000 1.252 35 H CA -0.648 55.377 56.048 -0.039 0.000 1.246 35 H CB 2.244 32.252 29.762 0.409 0.000 1.908 35 H HN 0.621 nan 8.280 nan 0.000 0.601 36 W N 1.069 122.368 121.300 -0.001 0.000 2.802 36 W HA 0.388 5.048 4.660 0.000 0.000 0.331 36 W C -1.265 175.159 176.519 -0.158 0.000 1.021 36 W CA -0.468 56.835 57.345 -0.070 0.000 1.259 36 W CB 1.501 30.898 29.460 -0.106 0.000 1.323 36 W HN 0.144 nan 8.180 nan 0.000 0.432 37 V N 3.371 123.409 119.914 0.206 0.000 2.581 37 V HA 0.598 4.718 4.120 0.000 0.000 0.303 37 V C -0.067 176.182 176.094 0.259 0.000 1.041 37 V CA -1.199 61.212 62.300 0.186 0.000 0.907 37 V CB 1.723 33.662 31.823 0.193 0.000 0.994 37 V HN 0.507 nan 8.190 nan 0.000 0.442 38 R N 2.361 122.909 120.500 0.080 0.000 2.732 38 R HA 0.683 5.023 4.340 0.000 0.000 0.278 38 R C -1.033 175.261 176.300 -0.010 0.000 0.976 38 R CA -0.573 55.426 56.100 -0.169 0.000 0.963 38 R CB 1.789 31.839 30.300 -0.415 0.000 1.150 38 R HN 0.855 nan 8.270 nan 0.000 0.478 39 Q N 1.682 121.445 119.800 -0.062 0.000 2.281 39 Q HA 0.266 4.607 4.340 0.000 0.000 0.263 39 Q C -1.101 174.880 176.000 -0.030 0.000 0.989 39 Q CA -0.548 55.274 55.803 0.032 0.000 0.852 39 Q CB 2.143 31.005 28.738 0.206 0.000 1.337 39 Q HN 0.829 nan 8.270 nan 0.000 0.418 40 S N 2.899 118.594 115.700 -0.010 0.000 2.658 40 S HA 0.140 4.610 4.470 0.000 0.000 0.249 40 S C -2.025 172.585 174.600 0.016 0.000 1.363 40 S CA -0.612 57.589 58.200 0.002 0.000 0.964 40 S CB -0.033 63.178 63.200 0.018 0.000 0.973 40 S HN 0.611 nan 8.310 nan 0.000 0.588 41 P HA 0.290 nan 4.420 nan 0.000 0.244 41 P C 0.249 177.571 177.300 0.036 0.000 1.632 41 P CA 0.157 63.277 63.100 0.033 0.000 0.944 41 P CB -0.305 31.424 31.700 0.048 0.000 1.569 42 G N -1.426 107.394 108.800 0.033 0.000 4.553 42 G HA2 -0.049 3.911 3.960 0.000 0.000 0.222 42 G HA3 -0.049 3.911 3.960 0.000 0.000 0.222 42 G C -0.265 174.652 174.900 0.028 0.000 0.795 42 G CA -0.347 44.772 45.100 0.031 0.000 1.181 42 G HN 0.240 nan 8.290 nan 0.000 0.766 43 Q N -0.666 119.150 119.800 0.027 0.000 2.633 43 Q HA 0.641 4.982 4.340 0.000 0.000 0.292 43 Q C 0.456 176.472 176.000 0.027 0.000 1.089 43 Q CA -0.642 55.177 55.803 0.026 0.000 0.811 43 Q CB 2.020 30.775 28.738 0.027 0.000 1.472 43 Q HN 0.261 nan 8.270 nan 0.000 0.464 44 G N 0.382 109.198 108.800 0.028 0.000 2.606 44 G HA2 0.264 4.224 3.960 0.000 0.000 0.252 44 G HA3 0.264 4.224 3.960 0.000 0.000 0.252 44 G C -0.188 174.738 174.900 0.043 0.000 1.206 44 G CA -0.462 44.656 45.100 0.030 0.000 0.861 44 G HN 0.225 nan 8.290 nan 0.000 0.561 45 L N -0.050 121.203 121.223 0.049 0.000 2.472 45 L HA 0.416 4.756 4.340 0.000 0.000 0.260 45 L C 0.511 177.442 176.870 0.101 0.000 1.209 45 L CA 0.486 55.375 54.840 0.081 0.000 0.817 45 L CB 1.003 43.111 42.059 0.083 0.000 1.106 45 L HN 0.722 nan 8.230 nan 0.000 0.479 46 E N 0.635 120.910 120.200 0.126 0.000 2.321 46 E HA 0.156 4.506 4.350 0.000 0.000 0.281 46 E C -1.915 174.810 176.600 0.208 0.000 0.910 46 E CA -0.668 55.824 56.400 0.152 0.000 0.770 46 E CB 1.462 31.219 29.700 0.094 0.000 1.225 46 E HN 0.478 nan 8.360 nan 0.000 0.417 47 W N 6.944 128.276 121.300 0.052 0.000 2.351 47 W HA 0.348 5.008 4.660 0.000 0.000 0.311 47 W C -0.418 176.165 176.519 0.107 0.000 1.168 47 W CA -0.378 57.001 57.345 0.057 0.000 1.200 47 W CB 0.727 30.229 29.460 0.070 0.000 1.221 47 W HN 0.655 nan 8.180 nan 0.000 0.519 48 L N 5.155 126.137 121.223 -0.402 0.000 2.200 48 L HA 0.491 4.831 4.340 0.000 0.000 0.200 48 L C 1.314 177.635 176.870 -0.914 0.000 1.072 48 L CA 0.788 55.366 54.840 -0.436 0.000 0.787 48 L CB -0.712 41.227 42.059 -0.200 0.000 0.957 48 L HN 0.667 nan 8.230 nan 0.000 0.459 49 G N -1.163 106.799 108.800 -1.396 0.000 2.340 49 G HA2 0.416 4.376 3.960 0.000 0.000 0.299 49 G HA3 0.416 4.376 3.960 0.000 0.000 0.299 49 G C -2.150 172.461 174.900 -0.482 0.000 1.291 49 G CA 0.027 44.474 45.100 -1.089 0.000 0.841 49 G HN -0.178 nan 8.290 nan 0.000 0.500 50 V N -0.525 119.271 119.914 -0.197 0.000 3.147 50 V HA 0.774 4.894 4.120 0.000 0.000 0.299 50 V C -1.663 174.204 176.094 -0.379 0.000 1.302 50 V CA -0.767 61.311 62.300 -0.370 0.000 1.015 50 V CB 1.954 33.307 31.823 -0.782 0.000 1.086 50 V HN 1.141 nan 8.190 nan 0.000 0.437 51 I N 5.834 126.223 120.570 -0.302 0.000 2.420 51 I HA 0.472 4.643 4.170 0.000 0.000 0.282 51 I C -0.291 175.773 176.117 -0.089 0.000 1.019 51 I CA -0.342 60.875 61.300 -0.139 0.000 1.130 51 I CB 0.617 38.636 38.000 0.032 0.000 1.262 51 I HN 0.694 nan 8.210 nan 0.000 0.454 52 W N 4.192 125.514 121.300 0.036 0.000 1.741 52 W HA 0.034 4.694 4.660 0.000 0.000 0.363 52 W C 1.786 178.326 176.519 0.035 0.000 1.564 52 W CA 0.060 57.423 57.345 0.030 0.000 1.688 52 W CB 0.127 29.610 29.460 0.037 0.000 1.382 52 W HN 0.634 nan 8.180 nan 0.000 0.725 53 S N 0.163 116.055 115.700 0.319 0.000 2.399 53 S HA -0.047 4.423 4.470 0.000 0.000 0.231 53 S C 1.028 175.704 174.600 0.128 0.000 1.022 53 S CA 0.899 59.198 58.200 0.166 0.000 0.983 53 S CB -0.697 62.553 63.200 0.084 0.000 0.803 53 S HN 0.495 nan 8.310 nan 0.000 0.480 54 G N 0.078 108.965 108.800 0.144 0.000 2.543 54 G HA2 0.489 4.449 3.960 0.000 0.000 0.290 54 G HA3 0.489 4.449 3.960 0.000 0.000 0.290 54 G C 0.930 175.911 174.900 0.135 0.000 1.310 54 G CA -0.381 44.785 45.100 0.109 0.000 1.025 54 G HN 0.309 nan 8.290 nan 0.000 0.502 55 G N -0.423 108.437 108.800 0.101 0.000 2.498 55 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 55 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 55 G C 0.778 175.749 174.900 0.118 0.000 1.119 55 G CA 0.304 45.462 45.100 0.097 0.000 0.766 55 G HN 0.754 nan 8.290 nan 0.000 0.552 56 N N -0.299 118.501 118.700 0.168 0.000 2.340 56 N HA 0.220 4.960 4.740 0.000 0.000 0.236 56 N C -0.911 174.724 175.510 0.209 0.000 1.296 56 N CA 0.382 53.558 53.050 0.211 0.000 0.896 56 N CB 0.621 39.287 38.487 0.298 0.000 1.127 56 N HN -0.072 nan 8.380 nan 0.000 0.442 57 T N -0.099 114.511 114.554 0.093 0.000 3.483 57 T HA 0.160 4.510 4.350 0.000 0.000 0.329 57 T C -2.001 172.440 174.700 -0.432 0.000 1.014 57 T CA -0.544 61.472 62.100 -0.139 0.000 1.056 57 T CB 0.194 69.011 68.868 -0.084 0.000 1.090 57 T HN 0.577 nan 8.240 nan 0.000 0.460 58 H N 3.517 122.339 119.070 -0.412 0.000 2.587 58 H HA 0.580 5.136 4.556 0.000 0.000 0.325 58 H C -0.734 174.499 175.328 -0.159 0.000 1.012 58 H CA -0.396 55.471 56.048 -0.302 0.000 1.213 58 H CB 0.578 30.357 29.762 0.028 0.000 1.431 58 H HN 0.475 nan 8.280 nan 0.000 0.492 59 Y N 0.505 120.864 120.300 0.098 0.000 2.534 59 Y HA 0.115 4.665 4.550 0.000 0.000 0.338 59 Y C 1.644 177.655 175.900 0.184 0.000 1.279 59 Y CA -1.268 56.821 58.100 -0.019 0.000 1.436 59 Y CB 0.268 38.688 38.460 -0.067 0.000 1.573 59 Y HN 0.676 nan 8.280 nan 0.000 0.567 60 N N -0.841 118.033 118.700 0.290 0.000 2.236 60 N HA 0.005 4.745 4.740 0.000 0.000 0.196 60 N C 0.696 176.357 175.510 0.251 0.000 1.114 60 N CA 0.707 53.968 53.050 0.351 0.000 0.859 60 N CB 0.205 38.929 38.487 0.395 0.000 0.982 60 N HN 0.717 nan 8.380 nan 0.000 0.493 61 S N -1.458 114.371 115.700 0.215 0.000 2.723 61 S HA -0.385 4.085 4.470 0.000 0.000 0.261 61 S C 1.537 176.211 174.600 0.123 0.000 1.294 61 S CA 1.149 59.449 58.200 0.167 0.000 1.467 61 S CB -2.182 61.121 63.200 0.171 0.000 1.849 61 S HN 0.661 nan 8.310 nan 0.000 0.672 62 A N 2.082 124.977 122.820 0.126 0.000 1.908 62 A HA 0.236 4.557 4.320 0.000 0.000 0.218 62 A C 1.326 178.954 177.584 0.073 0.000 1.181 62 A CA 1.468 53.563 52.037 0.098 0.000 0.627 62 A CB -0.753 18.311 19.000 0.107 0.000 0.818 62 A HN 1.246 nan 8.150 nan 0.000 0.445 63 L N -0.766 120.497 121.223 0.067 0.000 2.342 63 L HA 0.347 4.688 4.340 0.000 0.000 0.285 63 L C 0.852 177.749 176.870 0.046 0.000 1.095 63 L CA 0.049 54.912 54.840 0.039 0.000 0.843 63 L CB -0.710 41.354 42.059 0.008 0.000 1.201 63 L HN 0.511 nan 8.230 nan 0.000 0.445 64 M N 2.854 122.479 119.600 0.041 0.000 2.479 64 M HA -0.223 4.257 4.480 0.000 0.000 0.269 64 M C 2.064 178.393 176.300 0.048 0.000 1.076 64 M CA 2.476 57.805 55.300 0.048 0.000 1.086 64 M CB 0.066 32.688 32.600 0.037 0.000 1.230 64 M HN 0.795 nan 8.290 nan 0.000 0.474 65 S N -0.844 114.871 115.700 0.025 0.000 2.398 65 S HA 0.159 4.629 4.470 0.000 0.000 0.220 65 S C 0.585 175.176 174.600 -0.014 0.000 1.046 65 S CA -0.147 58.063 58.200 0.018 0.000 0.953 65 S CB -0.142 63.063 63.200 0.008 0.000 0.856 65 S HN 0.444 nan 8.310 nan 0.000 0.506 66 R N 1.693 122.173 120.500 -0.034 0.000 3.097 66 R HA -0.032 4.308 4.340 0.000 0.000 0.253 66 R C -1.012 175.208 176.300 -0.133 0.000 0.766 66 R CA 0.840 56.896 56.100 -0.073 0.000 1.062 66 R CB -0.504 29.766 30.300 -0.050 0.000 0.935 66 R HN 0.406 nan 8.270 nan 0.000 0.388 67 L N 1.721 122.813 121.223 -0.219 0.000 5.374 67 L HA -0.136 4.204 4.340 0.000 0.000 0.251 67 L C -1.407 175.139 176.870 -0.541 0.000 1.113 67 L CA 0.397 54.981 54.840 -0.426 0.000 0.734 67 L CB -0.217 41.518 42.059 -0.540 0.000 1.288 67 L HN 0.812 nan 8.230 nan 0.000 0.116 68 S N 4.303 119.639 115.700 -0.607 0.000 2.584 68 S HA 0.633 5.103 4.470 0.000 0.000 0.282 68 S C -1.112 173.307 174.600 -0.302 0.000 1.138 68 S CA -0.607 57.340 58.200 -0.422 0.000 0.987 68 S CB 0.964 64.072 63.200 -0.152 0.000 1.137 68 S HN 0.428 nan 8.310 nan 0.000 0.457 69 I N 4.849 125.337 120.570 -0.136 0.000 2.312 69 I HA 0.434 4.604 4.170 0.000 0.000 0.290 69 I C 0.513 176.720 176.117 0.151 0.000 1.008 69 I CA -0.332 61.002 61.300 0.057 0.000 1.226 69 I CB 1.716 39.817 38.000 0.169 0.000 1.371 69 I HN 0.714 nan 8.210 nan 0.000 0.468 70 S N 6.164 121.956 115.700 0.154 0.000 2.704 70 S HA 0.839 5.309 4.470 0.000 0.000 0.305 70 S C -0.706 173.978 174.600 0.141 0.000 1.107 70 S CA -0.835 57.470 58.200 0.175 0.000 0.993 70 S CB 2.332 65.668 63.200 0.226 0.000 1.110 70 S HN 0.703 nan 8.310 nan 0.000 0.534 71 K N -0.266 120.180 120.400 0.078 0.000 2.546 71 K HA 0.563 4.883 4.320 0.000 0.000 0.264 71 K C -1.880 174.693 176.600 -0.044 0.000 0.937 71 K CA -0.623 55.606 56.287 -0.095 0.000 0.833 71 K CB 1.754 34.220 32.500 -0.057 0.000 1.378 71 K HN 0.569 nan 8.250 nan 0.000 0.432 72 E N 2.150 122.261 120.200 -0.149 0.000 2.113 72 E HA 0.236 4.586 4.350 0.000 0.000 0.273 72 E C -0.205 176.364 176.600 -0.052 0.000 0.924 72 E CA -0.505 55.886 56.400 -0.015 0.000 0.764 72 E CB 1.087 30.845 29.700 0.096 0.000 1.104 72 E HN 0.663 nan 8.360 nan 0.000 0.406 73 N N 2.222 120.914 118.700 -0.014 0.000 2.080 73 N HA -0.156 4.584 4.740 0.000 0.000 0.189 73 N C 1.415 176.909 175.510 -0.028 0.000 1.036 73 N CA 1.665 54.703 53.050 -0.020 0.000 0.846 73 N CB -0.126 38.362 38.487 0.003 0.000 1.015 73 N HN 0.627 nan 8.380 nan 0.000 0.423 74 S N 0.752 116.445 115.700 -0.010 0.000 2.368 74 S HA -0.016 4.454 4.470 0.000 0.000 0.225 74 S C 1.495 176.083 174.600 -0.021 0.000 1.030 74 S CA 0.851 59.044 58.200 -0.012 0.000 0.999 74 S CB -0.126 63.076 63.200 0.002 0.000 0.844 74 S HN 0.087 nan 8.310 nan 0.000 0.459 75 K N 1.787 122.179 120.400 -0.013 0.000 2.525 75 K HA 0.174 4.494 4.320 0.000 0.000 0.192 75 K C 0.033 176.600 176.600 -0.056 0.000 1.029 75 K CA -0.067 56.213 56.287 -0.011 0.000 1.029 75 K CB -1.176 31.349 32.500 0.041 0.000 0.814 75 K HN 0.602 nan 8.250 nan 0.000 0.503 76 N N 2.073 120.719 118.700 -0.090 0.000 2.678 76 N HA -0.240 4.500 4.740 0.000 0.000 0.268 76 N C -0.984 174.424 175.510 -0.170 0.000 1.010 76 N CA 0.451 53.415 53.050 -0.144 0.000 0.784 76 N CB -0.426 37.963 38.487 -0.163 0.000 0.905 76 N HN 0.324 nan 8.380 nan 0.000 0.552 77 Q N -0.077 119.582 119.800 -0.236 0.000 2.289 77 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 77 Q C -1.059 174.579 176.000 -0.604 0.000 1.038 77 Q CA -0.723 54.849 55.803 -0.385 0.000 0.812 77 Q CB 2.613 31.092 28.738 -0.432 0.000 1.300 77 Q HN 0.069 nan 8.270 nan 0.000 0.427 78 V N 2.668 122.333 119.914 -0.415 0.000 2.394 78 V HA 0.525 4.645 4.120 0.000 0.000 0.282 78 V C -0.731 175.268 176.094 -0.158 0.000 1.031 78 V CA -0.555 61.589 62.300 -0.260 0.000 0.881 78 V CB 0.504 32.343 31.823 0.026 0.000 0.982 78 V HN 0.592 nan 8.190 nan 0.000 0.451 79 F N 4.846 124.902 119.950 0.178 0.000 2.427 79 F HA 0.583 5.110 4.527 0.000 0.000 0.346 79 F C -0.161 175.637 175.800 -0.004 0.000 1.120 79 F CA -0.817 57.238 58.000 0.091 0.000 1.033 79 F CB 1.688 40.699 39.000 0.017 0.000 1.126 79 F HN 0.334 nan 8.300 nan 0.000 0.462 80 L N 5.295 126.492 121.223 -0.044 0.000 2.277 80 L HA 0.443 4.783 4.340 0.000 0.000 0.284 80 L C -0.456 176.194 176.870 -0.368 0.000 1.028 80 L CA -0.710 53.840 54.840 -0.483 0.000 0.835 80 L CB 0.516 41.723 42.059 -1.420 0.000 1.215 80 L HN 0.541 nan 8.230 nan 0.000 0.425 81 K N 5.740 125.975 120.400 -0.275 0.000 2.185 81 K HA 0.695 5.016 4.320 0.000 0.000 0.269 81 K C -1.168 175.269 176.600 -0.272 0.000 0.987 81 K CA -0.389 55.755 56.287 -0.237 0.000 0.865 81 K CB 1.214 33.617 32.500 -0.161 0.000 1.090 81 K HN 0.742 nan 8.250 nan 0.000 0.450 82 M N 5.050 124.501 119.600 -0.247 0.000 2.149 82 M HA 0.267 4.747 4.480 0.000 0.000 0.273 82 M C -1.490 174.714 176.300 -0.161 0.000 0.972 82 M CA -0.494 54.676 55.300 -0.217 0.000 0.984 82 M CB 1.070 33.526 32.600 -0.240 0.000 1.699 82 M HN 0.919 nan 8.290 nan 0.000 0.462 83 N N 1.559 120.183 118.700 -0.127 0.000 2.458 83 N HA 0.460 5.200 4.740 0.000 0.000 0.271 83 N C -0.181 175.286 175.510 -0.072 0.000 1.210 83 N CA -0.364 52.631 53.050 -0.093 0.000 0.978 83 N CB 1.534 39.975 38.487 -0.078 0.000 1.206 83 N HN 0.645 nan 8.380 nan 0.000 0.536 84 S N -0.899 114.768 115.700 -0.054 0.000 3.628 84 S HA -0.141 4.330 4.470 0.000 0.000 0.373 84 S C -0.715 173.867 174.600 -0.030 0.000 0.968 84 S CA 0.383 58.561 58.200 -0.037 0.000 1.215 84 S CB -1.801 61.381 63.200 -0.029 0.000 0.912 84 S HN 0.677 nan 8.310 nan 0.000 0.495 85 L N 0.572 121.775 121.223 -0.033 0.000 2.307 85 L HA 0.931 5.271 4.340 0.000 0.000 0.284 85 L C 0.202 177.070 176.870 -0.003 0.000 1.023 85 L CA -0.850 53.978 54.840 -0.019 0.000 0.810 85 L CB 0.828 42.870 42.059 -0.028 0.000 1.231 85 L HN 0.148 nan 8.230 nan 0.000 0.423 86 Q N 0.758 120.563 119.800 0.009 0.000 2.308 86 Q HA 0.328 4.668 4.340 0.000 0.000 0.207 86 Q C 1.366 177.384 176.000 0.030 0.000 1.035 86 Q CA 0.648 56.462 55.803 0.018 0.000 1.008 86 Q CB 0.786 29.535 28.738 0.018 0.000 1.168 86 Q HN 0.878 nan 8.270 nan 0.000 0.565 87 T N -2.331 112.244 114.554 0.035 0.000 3.163 87 T HA -0.054 4.297 4.350 0.000 0.000 0.260 87 T C 0.264 174.994 174.700 0.051 0.000 1.156 87 T CA 0.816 62.944 62.100 0.047 0.000 1.072 87 T CB -0.098 68.799 68.868 0.048 0.000 0.937 87 T HN 0.343 nan 8.240 nan 0.000 0.528 88 D N 1.875 122.301 120.400 0.045 0.000 2.219 88 D HA -0.060 4.580 4.640 0.000 0.000 0.205 88 D C 1.018 177.352 176.300 0.057 0.000 0.970 88 D CA 0.909 54.937 54.000 0.045 0.000 0.851 88 D CB -0.047 40.776 40.800 0.039 0.000 0.943 88 D HN 0.580 nan 8.370 nan 0.000 0.488 89 D N 0.264 120.709 120.400 0.074 0.000 2.368 89 D HA 0.018 4.658 4.640 0.000 0.000 0.218 89 D C -0.003 176.403 176.300 0.177 0.000 1.112 89 D CA 0.127 54.199 54.000 0.121 0.000 0.834 89 D CB 0.386 41.256 40.800 0.117 0.000 0.953 89 D HN -0.051 nan 8.370 nan 0.000 0.505 90 T N 1.608 116.235 114.554 0.121 0.000 2.817 90 T HA 0.475 4.825 4.350 0.000 0.000 0.295 90 T C 0.255 175.020 174.700 0.109 0.000 0.958 90 T CA 0.012 62.188 62.100 0.127 0.000 1.157 90 T CB 1.001 69.928 68.868 0.099 0.000 0.898 90 T HN 0.190 nan 8.240 nan 0.000 0.536 91 A N 3.715 126.618 122.820 0.139 0.000 2.490 91 A HA 0.646 4.967 4.320 0.000 0.000 0.292 91 A C -1.327 176.280 177.584 0.038 0.000 1.047 91 A CA -0.938 51.107 52.037 0.014 0.000 0.632 91 A CB 0.691 19.584 19.000 -0.178 0.000 1.323 91 A HN 0.695 nan 8.150 nan 0.000 0.448 92 I N -0.020 120.484 120.570 -0.111 0.000 2.499 92 I HA 0.404 4.574 4.170 0.000 0.000 0.296 92 I C -1.149 174.794 176.117 -0.291 0.000 0.992 92 I CA -0.329 60.867 61.300 -0.174 0.000 1.297 92 I CB 1.058 38.829 38.000 -0.382 0.000 1.410 92 I HN 0.574 nan 8.210 nan 0.000 0.507 93 Y N 4.647 124.828 120.300 -0.198 0.000 2.686 93 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 93 Y C -0.707 175.297 175.900 0.173 0.000 0.996 93 Y CA -0.603 57.511 58.100 0.023 0.000 1.293 93 Y CB 0.434 38.916 38.460 0.037 0.000 1.092 93 Y HN 0.315 nan 8.280 nan 0.000 0.524 94 Y N 1.470 121.999 120.300 0.382 0.000 2.319 94 Y HA 0.364 4.915 4.550 0.000 0.000 0.328 94 Y C 0.779 176.831 175.900 0.252 0.000 1.133 94 Y CA -0.866 57.450 58.100 0.359 0.000 1.265 94 Y CB 0.725 39.471 38.460 0.478 0.000 1.218 94 Y HN 0.570 nan 8.280 nan 0.000 0.508 95 c N 1.496 120.146 118.600 0.083 0.000 2.329 95 c HA 0.989 5.559 4.570 0.000 0.000 0.329 95 c C 0.055 174.015 174.090 -0.217 0.000 1.275 95 c CA -0.662 55.360 56.329 -0.511 0.000 1.726 95 c CB -0.286 41.469 42.510 -1.259 0.000 2.291 95 c HN 0.985 nan 8.230 nan 0.000 0.514 96 A N 3.556 126.193 122.820 -0.305 0.000 2.437 96 A HA 1.073 5.394 4.320 0.000 0.000 0.292 96 A C -0.352 177.140 177.584 -0.153 0.000 1.173 96 A CA -0.895 50.937 52.037 -0.341 0.000 0.785 96 A CB 1.618 20.048 19.000 -0.949 0.000 1.351 96 A HN 1.279 nan 8.150 nan 0.000 0.431 97 R N -1.911 118.491 120.500 -0.164 0.000 2.810 97 R HA 0.701 5.041 4.340 0.000 0.000 0.266 97 R C -1.492 174.644 176.300 -0.273 0.000 1.061 97 R CA -0.002 56.008 56.100 -0.149 0.000 0.943 97 R CB 0.732 30.856 30.300 -0.293 0.000 1.237 97 R HN 1.839 nan 8.270 nan 0.000 0.459 98 V N -0.145 119.608 119.914 -0.269 0.000 3.434 98 V HA 0.138 4.258 4.120 0.000 0.000 0.459 98 V C 0.546 176.512 176.094 -0.213 0.000 0.681 98 V CA 0.623 62.755 62.300 -0.279 0.000 1.967 98 V CB -1.369 30.163 31.823 -0.485 0.000 2.417 98 V HN 1.593 nan 8.190 nan 0.000 0.495 99 G N 3.191 112.099 108.800 0.179 0.000 3.345 99 G HA2 0.369 4.329 3.960 0.000 0.000 0.199 99 G HA3 0.369 4.329 3.960 0.000 0.000 0.199 99 G C 0.106 175.210 174.900 0.339 0.000 1.057 99 G CA 0.285 45.525 45.100 0.234 0.000 0.865 99 G HN 2.197 nan 8.290 nan 0.000 0.449 100 I N -2.900 117.836 120.570 0.278 0.000 1.571 100 I HA 0.062 4.232 4.170 0.000 0.000 0.310 100 I C 1.869 178.055 176.117 0.115 0.000 3.208 100 I CA 1.158 62.632 61.300 0.290 0.000 1.062 100 I CB -1.759 36.627 38.000 0.644 0.000 2.594 100 I HN 2.211 nan 8.210 nan 0.000 0.697 101 Y N -0.743 119.553 120.300 -0.005 0.000 2.740 101 Y HA -0.441 4.109 4.550 0.000 0.000 0.477 101 Y C 1.683 177.645 175.900 0.102 0.000 1.087 101 Y CA 3.740 61.821 58.100 -0.032 0.000 2.923 101 Y CB -1.611 36.828 38.460 -0.034 0.000 1.083 101 Y HN 1.201 nan 8.280 nan 0.000 0.601 102 Y N -1.484 118.813 120.300 -0.005 0.000 2.066 102 Y HA 0.325 4.875 4.550 0.000 0.000 0.158 102 Y C 0.471 176.378 175.900 0.011 0.000 1.862 102 Y CA -0.126 57.988 58.100 0.024 0.000 1.247 102 Y CB -0.227 38.261 38.460 0.046 0.000 2.847 102 Y HN 0.757 nan 8.280 nan 0.000 0.255 103 E N 1.130 121.327 120.200 -0.004 0.000 2.481 103 E HA 0.243 4.593 4.350 0.000 0.000 0.263 103 E C 0.268 176.819 176.600 -0.082 0.000 0.992 103 E CA 1.678 58.027 56.400 -0.086 0.000 0.938 103 E CB 0.503 30.177 29.700 -0.043 0.000 0.933 103 E HN 0.787 nan 8.360 nan 0.000 0.453 104 G N 2.504 111.197 108.800 -0.178 0.000 4.020 104 G HA2 0.139 4.099 3.960 0.000 0.000 0.195 104 G HA3 0.139 4.099 3.960 0.000 0.000 0.195 104 G C -0.428 174.122 174.900 -0.584 0.000 1.819 104 G CA 0.030 44.999 45.100 -0.219 0.000 1.109 104 G HN 1.257 nan 8.290 nan 0.000 0.385 105 A N -0.787 121.398 122.820 -1.059 0.000 2.601 105 A HA 0.520 4.840 4.320 0.000 0.000 0.303 105 A C -1.860 174.639 177.584 -1.809 0.000 1.004 105 A CA 0.119 50.958 52.037 -1.997 0.000 0.742 105 A CB -0.145 18.203 19.000 -1.086 0.000 1.250 105 A HN 1.135 nan 8.150 nan 0.000 0.406 106 W N 1.976 123.096 121.300 -0.300 0.000 2.394 106 W HA 0.500 5.160 4.660 0.000 0.000 0.312 106 W C -0.426 175.831 176.519 -0.438 0.000 0.981 106 W CA -1.369 55.680 57.345 -0.494 0.000 1.519 106 W CB -0.325 28.989 29.460 -0.244 0.000 1.304 106 W HN 0.756 nan 8.180 nan 0.000 0.412 107 F N 0.763 120.588 119.950 -0.208 0.000 2.642 107 F HA -0.302 4.225 4.527 0.000 0.000 0.200 107 F C 1.286 177.014 175.800 -0.120 0.000 1.041 107 F CA 0.805 58.540 58.000 -0.442 0.000 0.851 107 F CB -1.284 37.300 39.000 -0.693 0.000 0.727 107 F HN 0.474 nan 8.300 nan 0.000 0.848 108 A N -0.758 122.000 122.820 -0.102 0.000 2.115 108 A HA 0.214 4.534 4.320 0.000 0.000 0.211 108 A C 0.209 177.654 177.584 -0.231 0.000 1.169 108 A CA 0.448 52.448 52.037 -0.062 0.000 0.787 108 A CB 0.151 18.961 19.000 -0.316 0.000 0.858 108 A HN 0.451 nan 8.150 nan 0.000 0.474 109 Y N -1.625 118.594 120.300 -0.135 0.000 2.360 109 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 109 Y C -0.200 175.620 175.900 -0.134 0.000 1.039 109 Y CA -0.959 57.109 58.100 -0.052 0.000 1.109 109 Y CB 0.966 39.340 38.460 -0.142 0.000 1.201 109 Y HN 0.340 nan 8.280 nan 0.000 0.458 110 W N 0.439 121.826 121.300 0.145 0.000 3.075 110 W HA 0.754 5.414 4.660 0.000 0.000 0.334 110 W C 0.374 176.966 176.519 0.123 0.000 1.288 110 W CA -0.941 56.462 57.345 0.098 0.000 1.095 110 W CB 0.338 29.796 29.460 -0.004 0.000 1.564 110 W HN 0.620 nan 8.180 nan 0.000 0.629 111 G N -0.449 108.624 108.800 0.454 0.000 2.613 111 G HA2 0.246 4.206 3.960 0.000 0.000 0.303 111 G HA3 0.246 4.206 3.960 0.000 0.000 0.303 111 G C 0.068 175.191 174.900 0.371 0.000 1.312 111 G CA -0.358 44.939 45.100 0.328 0.000 1.036 111 G HN 0.356 nan 8.290 nan 0.000 0.513 112 Q N -0.614 119.346 119.800 0.267 0.000 2.311 112 Q HA 0.166 4.506 4.340 0.000 0.000 0.203 112 Q C 1.129 177.309 176.000 0.299 0.000 0.954 112 Q CA 0.986 56.940 55.803 0.253 0.000 0.885 112 Q CB 0.326 29.151 28.738 0.145 0.000 0.963 112 Q HN 1.151 nan 8.270 nan 0.000 0.471 113 G N 1.171 110.110 108.800 0.232 0.000 3.322 113 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 113 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 113 G C -0.510 174.356 174.900 -0.057 0.000 1.015 113 G CA 0.053 45.120 45.100 -0.055 0.000 0.826 113 G HN 0.073 nan 8.290 nan 0.000 0.538 114 T N 2.001 116.571 114.554 0.027 0.000 2.743 114 T HA 0.509 4.860 4.350 0.000 0.000 0.293 114 T C 0.473 175.195 174.700 0.037 0.000 0.945 114 T CA -0.310 61.816 62.100 0.043 0.000 1.030 114 T CB 0.508 69.425 68.868 0.083 0.000 0.912 114 T HN 1.582 nan 8.240 nan 0.000 0.483 115 L N 7.656 128.883 121.223 0.007 0.000 2.260 115 L HA 0.625 4.965 4.340 0.000 0.000 0.289 115 L C -0.780 176.105 176.870 0.026 0.000 1.057 115 L CA -0.127 54.724 54.840 0.018 0.000 0.811 115 L CB 0.713 42.761 42.059 -0.018 0.000 1.184 115 L HN 0.375 nan 8.230 nan 0.000 0.429 116 V N 4.423 124.387 119.914 0.084 0.000 2.439 116 V HA 0.523 4.644 4.120 0.000 0.000 0.282 116 V C 0.178 176.300 176.094 0.047 0.000 1.039 116 V CA -0.268 62.047 62.300 0.024 0.000 0.913 116 V CB 1.723 33.512 31.823 -0.057 0.000 0.983 116 V HN 0.931 nan 8.190 nan 0.000 0.460 117 T N 2.563 117.117 114.554 0.000 0.000 2.770 117 T HA 0.579 4.929 4.350 0.000 0.000 0.283 117 T C -0.551 174.166 174.700 0.027 0.000 0.988 117 T CA -0.644 61.472 62.100 0.026 0.000 0.957 117 T CB 1.344 70.206 68.868 -0.011 0.000 0.930 117 T HN 0.235 nan 8.240 nan 0.000 0.443 118 V N 3.443 123.391 119.914 0.058 0.000 2.353 118 V HA 0.684 4.804 4.120 0.000 0.000 0.264 118 V C 0.352 176.498 176.094 0.087 0.000 1.049 118 V CA -0.180 62.151 62.300 0.052 0.000 0.896 118 V CB 0.078 31.926 31.823 0.042 0.000 1.025 118 V HN 1.129 nan 8.190 nan 0.000 0.475 119 S N 3.950 119.711 115.700 0.102 0.000 2.595 119 S HA 0.703 5.173 4.470 0.000 0.000 0.270 119 S C -0.131 174.548 174.600 0.132 0.000 1.145 119 S CA 0.178 58.466 58.200 0.146 0.000 0.825 119 S CB 1.906 65.283 63.200 0.295 0.000 1.107 119 S HN 0.990 nan 8.310 nan 0.000 0.461 120 A N 1.164 124.048 122.820 0.107 0.000 2.574 120 A HA 0.768 5.088 4.320 0.000 0.000 0.283 120 A C 0.578 178.214 177.584 0.086 0.000 1.270 120 A CA 0.288 52.372 52.037 0.079 0.000 0.945 120 A CB -0.510 18.512 19.000 0.037 0.000 1.127 120 A HN 1.414 nan 8.150 nan 0.000 0.522 121 A N 0.835 123.746 122.820 0.151 0.000 2.274 121 A HA 0.554 4.875 4.320 0.000 0.000 0.309 121 A C 0.184 177.916 177.584 0.245 0.000 1.226 121 A CA -0.571 51.523 52.037 0.096 0.000 0.853 121 A CB 0.266 19.165 19.000 -0.168 0.000 1.146 121 A HN 0.420 nan 8.150 nan 0.000 0.518 122 K N 1.373 121.860 120.400 0.144 0.000 2.469 122 K HA 0.145 4.465 4.320 0.000 0.000 0.274 122 K C 0.677 177.427 176.600 0.250 0.000 0.983 122 K CA 0.613 56.990 56.287 0.152 0.000 0.974 122 K CB 0.271 32.821 32.500 0.083 0.000 0.913 122 K HN 0.815 nan 8.250 nan 0.000 0.493 123 T N -0.191 114.475 114.554 0.188 0.000 2.834 123 T HA 0.086 4.436 4.350 0.000 0.000 0.298 123 T C -0.020 174.797 174.700 0.195 0.000 0.966 123 T CA -0.466 61.752 62.100 0.197 0.000 1.141 123 T CB 0.572 69.473 68.868 0.056 0.000 0.905 123 T HN 0.354 nan 8.240 nan 0.000 0.535 124 T N 7.606 122.342 114.554 0.304 0.000 2.786 124 T HA 0.512 4.862 4.350 0.000 0.000 0.283 124 T C -2.440 172.467 174.700 0.346 0.000 0.992 124 T CA -1.185 61.075 62.100 0.267 0.000 0.954 124 T CB 1.618 70.632 68.868 0.243 0.000 0.934 124 T HN 0.602 nan 8.240 nan 0.000 0.440 125 P HA 0.326 nan 4.420 nan 0.000 0.272 125 P C -2.865 174.590 177.300 0.259 0.000 1.240 125 P CA -1.605 61.657 63.100 0.271 0.000 0.791 125 P CB -0.194 31.572 31.700 0.111 0.000 0.978 126 P HA 0.254 nan 4.420 nan 0.000 0.287 126 P C -0.703 176.585 177.300 -0.020 0.000 1.270 126 P CA -0.475 62.677 63.100 0.086 0.000 0.844 126 P CB 0.866 32.512 31.700 -0.090 0.000 1.068 127 S N 0.460 116.120 115.700 -0.067 0.000 2.508 127 S HA 0.492 4.962 4.470 0.000 0.000 0.284 127 S C -0.200 174.109 174.600 -0.484 0.000 1.192 127 S CA -0.547 57.485 58.200 -0.280 0.000 1.070 127 S CB 0.697 63.758 63.200 -0.231 0.000 1.004 127 S HN 0.211 nan 8.310 nan 0.000 0.493 128 V N 4.052 123.570 119.914 -0.661 0.000 2.483 128 V HA 0.439 4.559 4.120 0.000 0.000 0.297 128 V C -1.633 174.139 176.094 -0.537 0.000 1.027 128 V CA -0.646 61.362 62.300 -0.486 0.000 0.855 128 V CB 1.149 32.822 31.823 -0.249 0.000 0.995 128 V HN 0.804 nan 8.190 nan 0.000 0.424 129 Y N 5.469 125.786 120.300 0.028 0.000 2.376 129 Y HA 0.590 5.140 4.550 0.000 0.000 0.340 129 Y C -2.494 173.437 175.900 0.051 0.000 0.965 129 Y CA -3.313 54.811 58.100 0.040 0.000 1.078 129 Y CB 2.220 40.707 38.460 0.045 0.000 1.193 129 Y HN 0.424 nan 8.280 nan 0.000 0.452 130 P HA 0.329 nan 4.420 nan 0.000 0.295 130 P C -0.711 176.688 177.300 0.164 0.000 1.354 130 P CA -0.310 62.894 63.100 0.173 0.000 0.814 130 P CB 0.578 32.373 31.700 0.159 0.000 0.935 131 L N 2.393 123.709 121.223 0.156 0.000 2.423 131 L HA 0.405 4.745 4.340 0.000 0.000 0.249 131 L C 0.975 177.882 176.870 0.061 0.000 1.276 131 L CA -0.606 54.299 54.840 0.109 0.000 1.199 131 L CB -0.504 41.618 42.059 0.104 0.000 1.407 131 L HN 0.307 nan 8.230 nan 0.000 0.410 132 A N 2.699 125.569 122.820 0.083 0.000 2.462 132 A HA 0.486 4.806 4.320 0.000 0.000 0.243 132 A C -2.071 175.549 177.584 0.061 0.000 1.076 132 A CA -0.858 51.226 52.037 0.078 0.000 0.773 132 A CB -0.326 18.810 19.000 0.227 0.000 1.010 132 A HN 0.360 nan 8.150 nan 0.000 0.493 133 P HA 0.329 nan 4.420 nan 0.000 0.286 133 P C 0.347 177.706 177.300 0.099 0.000 1.321 133 P CA 0.153 63.283 63.100 0.050 0.000 0.790 133 P CB 0.877 32.592 31.700 0.024 0.000 0.897 134 G N 1.712 110.557 108.800 0.075 0.000 2.491 134 G HA2 0.163 4.123 3.960 0.000 0.000 0.238 134 G HA3 0.163 4.123 3.960 0.000 0.000 0.238 134 G C 0.872 175.813 174.900 0.068 0.000 1.277 134 G CA 0.004 45.149 45.100 0.075 0.000 0.851 134 G HN 0.445 nan 8.290 nan 0.000 0.573 135 S N -0.075 115.665 115.700 0.065 0.000 2.359 135 S HA -0.360 4.110 4.470 0.000 0.000 0.245 135 S C 1.858 176.491 174.600 0.055 0.000 1.357 135 S CA 2.105 60.336 58.200 0.052 0.000 1.710 135 S CB -1.344 61.878 63.200 0.036 0.000 2.352 135 S HN 1.541 nan 8.310 nan 0.000 0.703 136 A N 0.619 123.476 122.820 0.061 0.000 2.523 136 A HA 0.674 4.994 4.320 0.000 0.000 0.251 136 A C 1.062 178.701 177.584 0.091 0.000 1.706 136 A CA 0.727 52.801 52.037 0.062 0.000 0.847 136 A CB -0.691 18.341 19.000 0.052 0.000 1.571 136 A HN 2.152 nan 8.150 nan 0.000 0.625 137 A N -1.335 121.544 122.820 0.098 0.000 2.171 137 A HA 0.240 4.560 4.320 0.000 0.000 0.261 137 A C 0.043 177.683 177.584 0.094 0.000 1.376 137 A CA 1.031 53.146 52.037 0.130 0.000 0.712 137 A CB -1.994 17.153 19.000 0.244 0.000 1.171 137 A HN 2.307 nan 8.150 nan 0.000 0.312 138 Q N -1.366 118.474 119.800 0.068 0.000 2.725 138 Q HA 0.654 4.995 4.340 0.000 0.000 0.340 138 Q C 0.177 176.201 176.000 0.040 0.000 0.715 138 Q CA 0.432 56.269 55.803 0.058 0.000 0.951 138 Q CB -0.224 28.554 28.738 0.067 0.000 1.256 138 Q HN 1.601 nan 8.270 nan 0.000 0.495 139 T N -3.603 110.971 114.554 0.033 0.000 3.304 139 T HA 0.171 4.522 4.350 0.000 0.000 0.269 139 T C 0.456 175.168 174.700 0.022 0.000 0.895 139 T CA 0.482 62.596 62.100 0.025 0.000 0.948 139 T CB -0.415 68.464 68.868 0.019 0.000 1.242 139 T HN 0.436 nan 8.240 nan 0.000 0.522 140 N N 3.449 122.161 118.700 0.021 0.000 2.396 140 N HA 0.037 4.777 4.740 0.000 0.000 0.287 140 N C 0.630 176.152 175.510 0.020 0.000 1.316 140 N CA 0.301 53.360 53.050 0.016 0.000 0.972 140 N CB 0.566 39.060 38.487 0.011 0.000 1.341 140 N HN 0.432 nan 8.380 nan 0.000 0.487 141 S N 4.153 119.864 115.700 0.018 0.000 3.237 141 S HA 0.023 4.494 4.470 0.000 0.000 0.255 141 S C 0.007 174.616 174.600 0.015 0.000 1.127 141 S CA -0.015 58.197 58.200 0.020 0.000 1.254 141 S CB -0.562 62.647 63.200 0.016 0.000 1.022 141 S HN 0.506 nan 8.310 nan 0.000 0.477 142 M N 1.913 121.520 119.600 0.012 0.000 2.488 142 M HA 0.146 4.626 4.480 0.000 0.000 0.174 142 M C -0.881 175.412 176.300 -0.011 0.000 0.963 142 M CA -0.326 54.973 55.300 -0.001 0.000 0.900 142 M CB 1.285 33.877 32.600 -0.012 0.000 2.927 142 M HN 0.006 nan 8.290 nan 0.000 0.394 143 V N 3.686 123.600 119.914 -0.000 0.000 2.434 143 V HA 0.154 4.274 4.120 0.000 0.000 0.281 143 V C 0.339 176.358 176.094 -0.125 0.000 1.005 143 V CA 1.056 63.339 62.300 -0.028 0.000 1.089 143 V CB 0.848 32.702 31.823 0.051 0.000 0.978 143 V HN 0.854 nan 8.190 nan 0.000 0.474 144 T N 7.794 122.272 114.554 -0.127 0.000 2.753 144 T HA 0.558 4.908 4.350 0.000 0.000 0.297 144 T C -0.380 174.191 174.700 -0.215 0.000 0.981 144 T CA -0.501 61.503 62.100 -0.160 0.000 0.956 144 T CB 0.509 69.328 68.868 -0.082 0.000 0.936 144 T HN 0.534 nan 8.240 nan 0.000 0.463 145 L N 4.205 125.231 121.223 -0.329 0.000 2.635 145 L HA 0.988 5.329 4.340 0.000 0.000 0.250 145 L C 1.077 177.822 176.870 -0.210 0.000 1.117 145 L CA -0.038 54.590 54.840 -0.353 0.000 0.834 145 L CB 1.316 43.046 42.059 -0.548 0.000 1.544 145 L HN 0.928 nan 8.230 nan 0.000 0.511 146 G N -1.859 106.910 108.800 -0.053 0.000 2.430 146 G HA2 0.469 4.429 3.960 0.000 0.000 0.300 146 G HA3 0.469 4.429 3.960 0.000 0.000 0.300 146 G C -2.315 172.808 174.900 0.371 0.000 1.330 146 G CA -0.247 44.955 45.100 0.169 0.000 0.813 146 G HN 0.716 nan 8.290 nan 0.000 0.487 147 c N 0.103 118.926 118.600 0.372 0.000 2.924 147 c HA 0.616 5.187 4.570 0.000 0.000 0.400 147 c C -1.207 172.998 174.090 0.191 0.000 1.032 147 c CA -0.682 55.805 56.329 0.263 0.000 1.236 147 c CB 0.050 42.663 42.510 0.171 0.000 1.660 147 c HN 1.036 nan 8.230 nan 0.000 0.510 148 L N 6.630 127.949 121.223 0.160 0.000 2.276 148 L HA 0.796 5.136 4.340 0.000 0.000 0.286 148 L C -0.553 176.366 176.870 0.082 0.000 1.061 148 L CA 0.178 55.111 54.840 0.154 0.000 0.807 148 L CB 1.499 43.681 42.059 0.206 0.000 1.177 148 L HN 0.557 nan 8.230 nan 0.000 0.429 149 V N 5.100 125.063 119.914 0.082 0.000 2.378 149 V HA 0.560 4.680 4.120 0.000 0.000 0.288 149 V C -0.472 175.707 176.094 0.141 0.000 1.016 149 V CA -0.661 61.657 62.300 0.030 0.000 0.840 149 V CB 1.373 33.182 31.823 -0.022 0.000 0.994 149 V HN 0.764 nan 8.190 nan 0.000 0.431 150 K N 3.681 124.153 120.400 0.120 0.000 2.507 150 K HA 0.688 5.008 4.320 0.000 0.000 0.251 150 K C 0.097 176.812 176.600 0.191 0.000 0.943 150 K CA 0.385 56.777 56.287 0.175 0.000 0.794 150 K CB 1.690 34.301 32.500 0.185 0.000 1.188 150 K HN 1.085 nan 8.250 nan 0.000 0.428 151 G N 3.904 112.814 108.800 0.183 0.000 2.385 151 G HA2 -0.253 3.708 3.960 0.000 0.000 0.294 151 G HA3 -0.253 3.708 3.960 0.000 0.000 0.294 151 G C -0.740 174.282 174.900 0.202 0.000 1.070 151 G CA 0.810 45.987 45.100 0.129 0.000 1.172 151 G HN 0.777 nan 8.290 nan 0.000 0.516 152 Y N -1.412 118.973 120.300 0.142 0.000 2.659 152 Y HA 0.918 5.468 4.550 0.000 0.000 0.333 152 Y C -0.550 175.572 175.900 0.369 0.000 1.064 152 Y CA -3.188 55.026 58.100 0.190 0.000 1.141 152 Y CB 1.494 39.983 38.460 0.049 0.000 1.316 152 Y HN 0.586 nan 8.280 nan 0.000 0.509 153 F N 2.014 122.171 119.950 0.344 0.000 2.690 153 F HA 0.604 5.131 4.527 0.000 0.000 0.311 153 F C -3.060 172.992 175.800 0.419 0.000 1.111 153 F CA -2.168 56.006 58.000 0.290 0.000 1.003 153 F CB 2.156 41.228 39.000 0.120 0.000 1.283 153 F HN 0.458 nan 8.300 nan 0.000 0.442 154 P HA 0.308 nan 4.420 nan 0.000 0.321 154 P C -1.005 176.324 177.300 0.049 0.000 1.304 154 P CA -0.245 62.505 63.100 -0.583 0.000 0.759 154 P CB 1.294 32.463 31.700 -0.884 0.000 1.385 155 E N -0.089 120.070 120.200 -0.067 0.000 2.345 155 E HA 0.292 4.642 4.350 0.000 0.000 0.259 155 E C -1.807 174.782 176.600 -0.018 0.000 1.117 155 E CA -1.523 54.853 56.400 -0.040 0.000 0.913 155 E CB 0.012 29.560 29.700 -0.254 0.000 1.057 155 E HN 0.418 nan 8.360 nan 0.000 0.432 156 P HA 0.267 nan 4.420 nan 0.000 0.297 156 P C -1.178 176.048 177.300 -0.124 0.000 1.307 156 P CA -0.460 62.607 63.100 -0.054 0.000 0.773 156 P CB 0.936 32.609 31.700 -0.045 0.000 1.265 157 V N -0.330 119.465 119.914 -0.198 0.000 2.808 157 V HA 0.436 4.556 4.120 0.000 0.000 0.308 157 V C -0.684 175.294 176.094 -0.193 0.000 1.099 157 V CA -0.445 61.653 62.300 -0.338 0.000 0.920 157 V CB 2.170 33.513 31.823 -0.800 0.000 1.014 157 V HN 0.831 nan 8.190 nan 0.000 0.425 158 T N 3.205 117.666 114.554 -0.156 0.000 2.749 158 T HA 0.744 5.094 4.350 0.000 0.000 0.287 158 T C -0.687 173.937 174.700 -0.127 0.000 0.970 158 T CA -0.617 61.420 62.100 -0.105 0.000 0.980 158 T CB 1.302 70.129 68.868 -0.069 0.000 0.924 158 T HN 0.408 nan 8.240 nan 0.000 0.456 159 V N 4.619 124.471 119.914 -0.104 0.000 2.417 159 V HA 0.688 4.809 4.120 0.000 0.000 0.291 159 V C 0.635 176.661 176.094 -0.114 0.000 1.024 159 V CA -0.571 61.643 62.300 -0.143 0.000 0.861 159 V CB 1.374 33.148 31.823 -0.082 0.000 0.985 159 V HN 1.251 nan 8.190 nan 0.000 0.436 160 T N 0.477 114.905 114.554 -0.209 0.000 2.888 160 T HA 0.760 5.110 4.350 0.000 0.000 0.288 160 T C -1.390 173.115 174.700 -0.325 0.000 1.063 160 T CA -0.817 61.217 62.100 -0.110 0.000 1.010 160 T CB 1.947 70.789 68.868 -0.043 0.000 1.214 160 T HN 0.439 nan 8.240 nan 0.000 0.533 161 W N 0.310 121.595 121.300 -0.024 0.000 2.839 161 W HA 0.590 5.250 4.660 0.000 0.000 0.334 161 W C 0.380 176.895 176.519 -0.006 0.000 1.064 161 W CA -0.548 56.787 57.345 -0.017 0.000 1.236 161 W CB 0.936 30.379 29.460 -0.029 0.000 1.405 161 W HN 0.934 nan 8.180 nan 0.000 0.478 162 N N 2.310 121.135 118.700 0.208 0.000 2.721 162 N HA -0.284 4.456 4.740 0.000 0.000 0.249 162 N C 0.431 175.986 175.510 0.074 0.000 1.072 162 N CA 1.268 54.398 53.050 0.134 0.000 0.710 162 N CB -0.767 37.810 38.487 0.151 0.000 0.993 162 N HN 0.582 nan 8.380 nan 0.000 0.547 163 S N -2.151 113.569 115.700 0.033 0.000 3.635 163 S HA -0.218 4.252 4.470 0.000 0.000 0.328 163 S C 1.119 175.734 174.600 0.025 0.000 1.135 163 S CA 1.967 60.174 58.200 0.011 0.000 0.942 163 S CB -1.421 61.785 63.200 0.010 0.000 0.930 163 S HN 1.348 nan 8.310 nan 0.000 0.512 164 G N -0.838 107.991 108.800 0.049 0.000 2.218 164 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 164 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 164 G C 0.878 175.813 174.900 0.059 0.000 0.994 164 G CA 1.048 46.179 45.100 0.051 0.000 0.637 164 G HN 1.438 nan 8.290 nan 0.000 0.505 165 S N -0.507 115.233 115.700 0.066 0.000 2.442 165 S HA 0.214 4.684 4.470 0.000 0.000 0.236 165 S C 0.977 175.609 174.600 0.053 0.000 1.007 165 S CA 1.090 59.323 58.200 0.056 0.000 0.965 165 S CB -0.207 63.029 63.200 0.059 0.000 0.773 165 S HN 0.538 nan 8.310 nan 0.000 0.504 166 L N 1.583 122.855 121.223 0.080 0.000 2.325 166 L HA 0.453 4.793 4.340 0.000 0.000 0.281 166 L C 0.224 177.123 176.870 0.048 0.000 1.004 166 L CA -0.291 54.577 54.840 0.046 0.000 0.823 166 L CB 2.146 44.225 42.059 0.033 0.000 1.236 166 L HN 0.180 nan 8.230 nan 0.000 0.415 167 S N -0.970 114.728 115.700 -0.003 0.000 3.051 167 S HA 0.166 4.636 4.470 0.000 0.000 0.250 167 S C -0.038 174.525 174.600 -0.061 0.000 0.906 167 S CA -0.341 57.851 58.200 -0.014 0.000 1.234 167 S CB 0.362 63.568 63.200 0.010 0.000 1.175 167 S HN 0.493 nan 8.310 nan 0.000 0.635 168 S N -0.057 115.591 115.700 -0.087 0.000 2.526 168 S HA 0.791 5.261 4.470 0.000 0.000 0.293 168 S C 0.866 175.356 174.600 -0.182 0.000 1.092 168 S CA -0.001 58.121 58.200 -0.129 0.000 0.980 168 S CB 1.299 64.445 63.200 -0.090 0.000 1.048 168 S HN 1.576 nan 8.310 nan 0.000 0.483 169 G N 0.806 109.441 108.800 -0.275 0.000 2.194 169 G HA2 -0.219 3.742 3.960 0.000 0.000 0.236 169 G HA3 -0.219 3.742 3.960 0.000 0.000 0.236 169 G C -0.067 174.580 174.900 -0.422 0.000 0.987 169 G CA -0.085 44.822 45.100 -0.321 0.000 0.635 169 G HN 1.350 nan 8.290 nan 0.000 0.520 170 V N 1.627 121.300 119.914 -0.402 0.000 2.432 170 V HA 0.518 4.638 4.120 0.000 0.000 0.271 170 V C 0.236 176.081 176.094 -0.414 0.000 1.046 170 V CA -0.304 61.775 62.300 -0.367 0.000 0.945 170 V CB 0.955 32.673 31.823 -0.174 0.000 0.992 170 V HN 0.400 nan 8.190 nan 0.000 0.471 171 H N 1.960 120.895 119.070 -0.224 0.000 2.539 171 H HA 0.530 5.086 4.556 0.000 0.000 0.332 171 H C -0.161 174.860 175.328 -0.512 0.000 1.031 171 H CA -0.317 55.507 56.048 -0.374 0.000 1.206 171 H CB 1.511 31.037 29.762 -0.394 0.000 1.446 171 H HN 0.616 nan 8.280 nan 0.000 0.496 172 T N 4.709 119.045 114.554 -0.363 0.000 2.786 172 T HA 0.286 4.636 4.350 0.000 0.000 0.283 172 T C -0.596 173.915 174.700 -0.315 0.000 0.992 172 T CA -0.679 61.280 62.100 -0.235 0.000 0.954 172 T CB 0.198 69.058 68.868 -0.014 0.000 0.934 172 T HN 0.247 nan 8.240 nan 0.000 0.440 173 F N 4.693 124.698 119.950 0.092 0.000 2.385 173 F HA 0.432 4.959 4.527 0.000 0.000 0.336 173 F C -1.540 174.298 175.800 0.063 0.000 1.100 173 F CA -2.512 55.529 58.000 0.069 0.000 1.116 173 F CB 0.348 39.385 39.000 0.063 0.000 1.166 173 F HN 0.309 nan 8.300 nan 0.000 0.511 174 P HA 0.147 nan 4.420 nan 0.000 0.269 174 P C -0.749 176.643 177.300 0.153 0.000 1.215 174 P CA -0.349 62.831 63.100 0.134 0.000 0.780 174 P CB 0.614 32.373 31.700 0.100 0.000 0.898 175 A N 2.245 125.135 122.820 0.117 0.000 2.386 175 A HA 0.434 4.755 4.320 0.000 0.000 0.248 175 A C 0.071 177.777 177.584 0.203 0.000 1.082 175 A CA -0.267 51.864 52.037 0.155 0.000 0.789 175 A CB -0.027 19.024 19.000 0.085 0.000 1.025 175 A HN 0.368 nan 8.150 nan 0.000 0.490 176 V N 1.779 121.817 119.914 0.207 0.000 2.715 176 V HA 0.394 4.514 4.120 0.000 0.000 0.310 176 V C 0.030 176.196 176.094 0.119 0.000 1.054 176 V CA -0.865 61.528 62.300 0.155 0.000 0.928 176 V CB 1.724 33.596 31.823 0.082 0.000 1.007 176 V HN 0.774 nan 8.190 nan 0.000 0.437 177 L N 4.662 125.891 121.223 0.010 0.000 2.407 177 L HA 0.373 4.713 4.340 0.000 0.000 0.261 177 L C 0.276 177.054 176.870 -0.153 0.000 1.108 177 L CA 0.007 54.732 54.840 -0.191 0.000 0.995 177 L CB 0.710 42.628 42.059 -0.234 0.000 1.349 177 L HN 1.021 nan 8.230 nan 0.000 0.423 178 Q N 2.422 122.143 119.800 -0.131 0.000 2.279 178 Q HA 0.366 4.706 4.340 0.000 0.000 0.256 178 Q C 0.857 176.777 176.000 -0.135 0.000 0.937 178 Q CA 0.285 56.029 55.803 -0.099 0.000 0.933 178 Q CB 1.398 30.105 28.738 -0.051 0.000 1.189 178 Q HN 0.728 nan 8.270 nan 0.000 0.417 179 S N 2.704 118.334 115.700 -0.116 0.000 4.150 179 S HA -0.399 4.072 4.470 0.000 0.000 0.541 179 S C 0.459 174.940 174.600 -0.197 0.000 1.860 179 S CA 1.823 59.946 58.200 -0.129 0.000 4.226 179 S CB -1.566 61.571 63.200 -0.104 0.000 0.445 179 S HN 0.912 nan 8.310 nan 0.000 0.470 180 D N 1.428 121.687 120.400 -0.235 0.000 2.462 180 D HA 0.556 5.196 4.640 0.000 0.000 0.221 180 D C -0.486 175.525 176.300 -0.482 0.000 1.173 180 D CA -0.058 53.723 54.000 -0.364 0.000 0.831 180 D CB 0.125 40.729 40.800 -0.326 0.000 1.001 180 D HN 0.469 nan 8.370 nan 0.000 0.499 181 L N 1.037 122.048 121.223 -0.353 0.000 2.410 181 L HA 0.402 4.743 4.340 0.000 0.000 0.270 181 L C -0.775 175.925 176.870 -0.283 0.000 0.983 181 L CA -1.129 53.542 54.840 -0.282 0.000 0.822 181 L CB 1.361 43.348 42.059 -0.120 0.000 1.285 181 L HN -0.087 nan 8.230 nan 0.000 0.409 182 Y N 1.177 121.313 120.300 -0.272 0.000 2.397 182 Y HA 0.336 4.886 4.550 0.000 0.000 0.335 182 Y C 0.827 176.490 175.900 -0.394 0.000 1.213 182 Y CA 0.382 58.228 58.100 -0.424 0.000 1.391 182 Y CB 1.283 39.268 38.460 -0.792 0.000 1.293 182 Y HN 0.449 nan 8.280 nan 0.000 0.557 183 T N 4.835 119.427 114.554 0.063 0.000 2.993 183 T HA 0.625 4.975 4.350 0.000 0.000 0.312 183 T C -1.846 172.981 174.700 0.212 0.000 1.115 183 T CA -0.740 61.462 62.100 0.170 0.000 1.027 183 T CB 0.605 69.549 68.868 0.126 0.000 1.116 183 T HN 0.666 nan 8.240 nan 0.000 0.464 184 L N 3.647 125.023 121.223 0.255 0.000 2.393 184 L HA 0.934 5.275 4.340 0.000 0.000 0.260 184 L C -0.792 176.198 176.870 0.200 0.000 1.002 184 L CA -0.447 54.530 54.840 0.228 0.000 0.818 184 L CB 2.174 44.378 42.059 0.241 0.000 1.369 184 L HN 0.857 nan 8.230 nan 0.000 0.412 185 S N 1.506 117.351 115.700 0.243 0.000 2.632 185 S HA 0.832 5.302 4.470 0.000 0.000 0.289 185 S C -0.974 173.882 174.600 0.427 0.000 1.115 185 S CA -0.559 57.803 58.200 0.269 0.000 0.889 185 S CB 1.857 65.173 63.200 0.193 0.000 1.116 185 S HN 0.786 nan 8.310 nan 0.000 0.486 186 S N 0.873 116.819 115.700 0.409 0.000 2.603 186 S HA 0.644 5.114 4.470 0.000 0.000 0.274 186 S C -0.539 174.314 174.600 0.422 0.000 1.168 186 S CA -0.246 58.203 58.200 0.415 0.000 0.963 186 S CB 1.141 64.577 63.200 0.393 0.000 1.078 186 S HN 1.498 nan 8.310 nan 0.000 0.477 187 S N 3.316 119.193 115.700 0.294 0.000 2.713 187 S HA 0.896 5.366 4.470 0.000 0.000 0.283 187 S C -0.442 174.011 174.600 -0.245 0.000 1.161 187 S CA -0.563 57.695 58.200 0.096 0.000 0.999 187 S CB 1.546 64.857 63.200 0.186 0.000 1.039 187 S HN 1.266 nan 8.310 nan 0.000 0.548 188 V N 0.110 119.723 119.914 -0.502 0.000 3.087 188 V HA 0.712 4.833 4.120 0.000 0.000 0.306 188 V C -0.630 175.200 176.094 -0.441 0.000 1.187 188 V CA -0.103 61.758 62.300 -0.733 0.000 0.999 188 V CB 2.348 33.255 31.823 -1.526 0.000 1.049 188 V HN 1.133 nan 8.190 nan 0.000 0.431 189 T N 4.474 118.825 114.554 -0.338 0.000 3.624 189 T HA 0.298 4.648 4.350 0.000 0.000 0.244 189 T C -0.194 174.403 174.700 -0.173 0.000 1.063 189 T CA 0.356 62.327 62.100 -0.214 0.000 1.252 189 T CB -0.456 68.345 68.868 -0.112 0.000 1.021 189 T HN 1.269 nan 8.240 nan 0.000 0.590 190 V N 1.130 120.925 119.914 -0.198 0.000 3.367 190 V HA 0.422 4.542 4.120 0.000 0.000 0.304 190 V C -2.392 173.668 176.094 -0.056 0.000 1.131 190 V CA -1.486 60.745 62.300 -0.115 0.000 1.233 190 V CB -0.421 31.344 31.823 -0.096 0.000 1.021 190 V HN 0.323 nan 8.190 nan 0.000 0.497 191 P HA 0.154 nan 4.420 nan 0.000 0.268 191 P C 0.945 178.274 177.300 0.048 0.000 1.205 191 P CA 0.608 63.715 63.100 0.012 0.000 0.771 191 P CB 0.764 32.476 31.700 0.021 0.000 0.858 192 S N 1.532 117.261 115.700 0.049 0.000 2.365 192 S HA -0.197 4.273 4.470 0.000 0.000 0.225 192 S C 1.595 176.256 174.600 0.101 0.000 1.039 192 S CA 1.729 59.979 58.200 0.083 0.000 1.033 192 S CB -1.614 61.622 63.200 0.060 0.000 0.887 192 S HN 0.541 nan 8.310 nan 0.000 0.447 193 S N 1.488 117.228 115.700 0.067 0.000 2.851 193 S HA 0.149 4.619 4.470 0.000 0.000 0.227 193 S C 0.766 175.404 174.600 0.065 0.000 0.958 193 S CA 0.301 58.534 58.200 0.056 0.000 0.990 193 S CB -0.961 62.261 63.200 0.035 0.000 0.790 193 S HN 0.807 nan 8.310 nan 0.000 0.509 194 T N -3.114 111.502 114.554 0.103 0.000 3.697 194 T HA 0.491 4.841 4.350 0.000 0.000 0.260 194 T C -1.027 173.827 174.700 0.257 0.000 0.998 194 T CA -0.625 61.550 62.100 0.125 0.000 1.128 194 T CB -0.922 68.007 68.868 0.102 0.000 1.082 194 T HN 0.494 nan 8.240 nan 0.000 0.541 195 W N 2.108 123.412 121.300 0.006 0.000 4.571 195 W HA 0.339 4.999 4.660 0.000 0.000 0.256 195 W C -2.427 174.100 176.519 0.012 0.000 1.329 195 W CA -1.245 56.107 57.345 0.011 0.000 1.414 195 W CB 0.990 30.455 29.460 0.009 0.000 1.086 195 W HN -0.031 nan 8.180 nan 0.000 0.491 196 P HA -0.168 nan 4.420 nan 0.000 0.215 196 P C 0.744 177.717 177.300 -0.546 0.000 1.163 196 P CA 1.860 64.398 63.100 -0.936 0.000 0.894 196 P CB -0.244 31.133 31.700 -0.539 0.000 0.791 197 S N -0.413 115.150 115.700 -0.229 0.000 2.563 197 S HA 0.330 4.800 4.470 0.000 0.000 0.284 197 S C 0.518 175.111 174.600 -0.012 0.000 1.331 197 S CA 0.394 58.535 58.200 -0.098 0.000 1.047 197 S CB -0.809 62.363 63.200 -0.046 0.000 0.859 197 S HN 0.674 nan 8.310 nan 0.000 0.514 198 E N -0.240 119.971 120.200 0.019 0.000 3.375 198 E HA -0.080 4.270 4.350 0.000 0.000 0.160 198 E C 0.122 176.815 176.600 0.155 0.000 1.617 198 E CA 0.377 56.827 56.400 0.083 0.000 0.787 198 E CB -2.842 26.919 29.700 0.101 0.000 1.087 198 E HN 1.208 nan 8.360 nan 0.000 0.375 199 T N 0.227 114.850 114.554 0.116 0.000 2.923 199 T HA 0.387 4.737 4.350 0.000 0.000 0.304 199 T C 0.700 175.567 174.700 0.278 0.000 1.044 199 T CA 0.362 62.570 62.100 0.180 0.000 1.141 199 T CB 1.010 69.948 68.868 0.117 0.000 1.023 199 T HN 1.223 nan 8.240 nan 0.000 0.533 200 V N 3.644 123.806 119.914 0.413 0.000 2.483 200 V HA 0.501 4.622 4.120 0.000 0.000 0.297 200 V C 0.025 176.347 176.094 0.378 0.000 1.027 200 V CA -0.668 61.850 62.300 0.364 0.000 0.855 200 V CB 2.246 34.228 31.823 0.265 0.000 0.995 200 V HN 1.068 nan 8.190 nan 0.000 0.424 201 T N 3.651 118.407 114.554 0.337 0.000 2.881 201 T HA 0.383 4.733 4.350 0.000 0.000 0.290 201 T C -0.282 174.355 174.700 -0.104 0.000 1.000 201 T CA -0.447 61.748 62.100 0.158 0.000 0.978 201 T CB 1.260 70.176 68.868 0.080 0.000 0.997 201 T HN 0.927 nan 8.240 nan 0.000 0.443 202 c N 3.443 121.716 118.600 -0.544 0.000 2.388 202 c HA 0.709 5.279 4.570 0.000 0.000 0.362 202 c C 0.160 173.931 174.090 -0.532 0.000 1.266 202 c CA -1.126 54.549 56.329 -1.090 0.000 2.028 202 c CB -0.388 41.211 42.510 -1.519 0.000 2.440 202 c HN 0.843 nan 8.230 nan 0.000 0.547 203 N N 2.950 121.362 118.700 -0.480 0.000 2.851 203 N HA 0.305 5.046 4.740 0.000 0.000 0.248 203 N C -1.009 174.355 175.510 -0.244 0.000 1.221 203 N CA -0.282 52.606 53.050 -0.271 0.000 0.847 203 N CB 1.228 39.609 38.487 -0.176 0.000 1.150 203 N HN 0.638 nan 8.380 nan 0.000 0.507 204 V N 0.298 120.069 119.914 -0.238 0.000 2.368 204 V HA 0.668 4.789 4.120 0.000 0.000 0.266 204 V C 0.616 176.617 176.094 -0.154 0.000 1.045 204 V CA -0.881 61.294 62.300 -0.209 0.000 0.899 204 V CB 0.422 32.110 31.823 -0.225 0.000 1.006 204 V HN 0.628 nan 8.190 nan 0.000 0.470 205 A N 3.507 126.251 122.820 -0.126 0.000 2.340 205 A HA 0.792 5.112 4.320 0.000 0.000 0.331 205 A C -0.752 176.811 177.584 -0.035 0.000 1.140 205 A CA -0.520 51.473 52.037 -0.072 0.000 0.801 205 A CB 1.204 20.169 19.000 -0.058 0.000 1.234 205 A HN 0.929 nan 8.150 nan 0.000 0.469 206 H N 3.141 122.130 119.070 -0.134 0.000 3.036 206 H HA 0.398 4.955 4.556 0.000 0.000 0.295 206 H C -2.341 172.935 175.328 -0.088 0.000 1.124 206 H CA -2.262 53.701 56.048 -0.141 0.000 1.507 206 H CB 1.697 31.355 29.762 -0.174 0.000 1.591 206 H HN 0.329 nan 8.280 nan 0.000 0.510 207 P HA -0.076 nan 4.420 nan 0.000 0.219 207 P C 1.005 178.212 177.300 -0.155 0.000 1.150 207 P CA 1.283 64.351 63.100 -0.052 0.000 0.814 207 P CB 0.325 32.023 31.700 -0.004 0.000 0.787 208 A N 0.553 123.215 122.820 -0.263 0.000 2.067 208 A HA -0.032 4.288 4.320 0.000 0.000 0.217 208 A C 2.176 179.517 177.584 -0.406 0.000 1.156 208 A CA 1.577 53.443 52.037 -0.285 0.000 0.683 208 A CB -0.992 17.931 19.000 -0.129 0.000 0.808 208 A HN 0.381 nan 8.150 nan 0.000 0.455 209 S N -2.300 112.997 115.700 -0.672 0.000 2.524 209 S HA 0.265 4.735 4.470 0.000 0.000 0.215 209 S C 0.530 175.006 174.600 -0.206 0.000 0.986 209 S CA 0.566 58.535 58.200 -0.385 0.000 0.911 209 S CB -0.262 62.712 63.200 -0.376 0.000 0.805 209 S HN 0.563 nan 8.310 nan 0.000 0.501 210 S N 1.160 116.745 115.700 -0.191 0.000 3.430 210 S HA -0.097 4.373 4.470 0.000 0.000 0.442 210 S C -0.585 173.964 174.600 -0.085 0.000 0.845 210 S CA 0.743 58.877 58.200 -0.109 0.000 1.357 210 S CB -1.480 61.673 63.200 -0.078 0.000 0.925 210 S HN 0.754 nan 8.310 nan 0.000 0.642 211 T N 2.137 116.645 114.554 -0.076 0.000 3.335 211 T HA 0.589 4.939 4.350 0.000 0.000 0.321 211 T C -0.291 174.388 174.700 -0.035 0.000 0.960 211 T CA -0.078 61.994 62.100 -0.048 0.000 1.034 211 T CB 1.468 70.315 68.868 -0.035 0.000 1.040 211 T HN 0.698 nan 8.240 nan 0.000 0.454 212 K N 1.955 122.332 120.400 -0.039 0.000 2.292 212 K HA 0.905 5.226 4.320 0.000 0.000 0.257 212 K C -0.831 175.738 176.600 -0.053 0.000 0.940 212 K CA -0.678 55.581 56.287 -0.046 0.000 0.811 212 K CB 1.639 34.113 32.500 -0.043 0.000 1.120 212 K HN 0.505 nan 8.250 nan 0.000 0.428 213 V N 2.538 122.408 119.914 -0.072 0.000 2.789 213 V HA 0.507 4.627 4.120 0.000 0.000 0.311 213 V C -1.279 174.754 176.094 -0.101 0.000 1.073 213 V CA -0.986 61.266 62.300 -0.080 0.000 0.921 213 V CB 2.216 33.985 31.823 -0.090 0.000 1.009 213 V HN 0.975 nan 8.190 nan 0.000 0.426 214 D N 3.292 123.643 120.400 -0.083 0.000 2.505 214 D HA 0.411 5.051 4.640 0.000 0.000 0.250 214 D C -0.730 175.529 176.300 -0.068 0.000 1.164 214 D CA -0.607 53.341 54.000 -0.087 0.000 0.870 214 D CB 2.433 43.199 40.800 -0.056 0.000 1.160 214 D HN 0.246 nan 8.370 nan 0.000 0.549 215 K N 1.637 121.984 120.400 -0.089 0.000 2.367 215 K HA 0.418 4.739 4.320 0.000 0.000 0.263 215 K C 0.155 176.754 176.600 -0.003 0.000 1.000 215 K CA -0.540 55.722 56.287 -0.041 0.000 0.891 215 K CB 0.835 33.306 32.500 -0.048 0.000 1.117 215 K HN 0.386 nan 8.250 nan 0.000 0.443 216 K N 2.883 123.309 120.400 0.043 0.000 2.286 216 K HA 0.257 4.577 4.320 0.000 0.000 0.256 216 K C 0.019 176.710 176.600 0.151 0.000 0.999 216 K CA 0.379 56.726 56.287 0.100 0.000 0.908 216 K CB -0.018 32.538 32.500 0.093 0.000 0.981 216 K HN 0.701 nan 8.250 nan 0.000 0.500 217 I N 1.904 122.620 120.570 0.244 0.000 2.495 217 I HA 0.196 4.366 4.170 0.000 0.000 0.277 217 I C -0.404 175.977 176.117 0.440 0.000 1.045 217 I CA -1.131 60.358 61.300 0.315 0.000 1.135 217 I CB 1.704 39.894 38.000 0.315 0.000 1.241 217 I HN 0.482 nan 8.210 nan 0.000 0.469 218 V N 5.580 125.674 119.914 0.301 0.000 2.498 218 V HA 0.493 4.613 4.120 0.000 0.000 0.279 218 V C -1.888 174.364 176.094 0.264 0.000 1.048 218 V CA -1.588 60.844 62.300 0.220 0.000 0.967 218 V CB 0.205 32.097 31.823 0.115 0.000 0.988 218 V HN 0.473 nan 8.190 nan 0.000 0.473 219 P HA 0.177 nan 4.420 nan 0.000 0.271 219 P C 0.267 177.634 177.300 0.111 0.000 1.244 219 P CA -0.278 62.882 63.100 0.100 0.000 0.793 219 P CB 0.574 32.075 31.700 -0.331 0.000 0.984 220 R N 0.000 120.580 120.500 0.134 0.000 2.786 220 R HA 0.000 4.340 4.340 0.000 0.000 0.208 220 R CA 0.000 56.156 56.100 0.093 0.000 0.921 220 R CB 0.000 30.326 30.300 0.044 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535