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 2zo3_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.015 38.000 0.026 0.000 1.214 17 V N 5.519 125.468 119.914 0.059 0.000 2.547 17 V HA 0.671 4.762 4.120 -0.049 0.000 0.299 17 V C 0.746 176.875 176.094 0.057 0.000 1.040 17 V CA 0.192 62.523 62.300 0.053 0.000 0.913 17 V CB 1.680 33.533 31.823 0.050 0.000 0.992 17 V HN 0.841 nan 8.190 nan 0.000 0.449 18 E N 2.442 122.669 120.200 0.046 0.000 2.637 18 E HA -0.158 4.162 4.350 -0.049 0.000 0.265 18 E C 0.388 177.018 176.600 0.050 0.000 1.073 18 E CA 1.134 57.561 56.400 0.046 0.000 0.778 18 E CB -1.575 28.158 29.700 0.054 0.000 1.362 18 E HN 1.257 nan 8.360 nan 0.000 0.413 19 G N -0.690 108.134 108.800 0.041 0.000 2.606 19 G HA2 0.664 4.594 3.960 -0.049 0.000 0.262 19 G HA3 0.664 4.594 3.960 -0.049 0.000 0.262 19 G C -0.153 174.758 174.900 0.018 0.000 1.394 19 G CA 0.239 45.358 45.100 0.032 0.000 1.044 19 G HN 0.115 nan 8.290 nan 0.000 0.553 20 S N -1.013 114.691 115.700 0.006 0.000 2.661 20 S HA 0.460 4.900 4.470 -0.049 0.000 0.285 20 S C -1.570 173.022 174.600 -0.012 0.000 1.138 20 S CA -0.731 57.470 58.200 0.002 0.000 0.855 20 S CB 1.802 65.006 63.200 0.007 0.000 1.136 20 S HN 0.485 nan 8.310 nan 0.000 0.484 21 D N 2.005 122.403 120.400 -0.004 0.000 2.455 21 D HA 0.420 5.030 4.640 -0.049 0.000 0.241 21 D C 0.328 176.634 176.300 0.011 0.000 1.138 21 D CA 0.327 54.324 54.000 -0.005 0.000 0.877 21 D CB 0.416 41.233 40.800 0.028 0.000 1.187 21 D HN 0.689 nan 8.370 nan 0.000 0.451 22 A N 2.970 125.794 122.820 0.007 0.000 2.425 22 A HA 0.128 4.418 4.320 -0.049 0.000 0.242 22 A C 0.557 178.199 177.584 0.098 0.000 1.077 22 A CA -0.251 51.800 52.037 0.022 0.000 0.781 22 A CB 0.211 19.199 19.000 -0.021 0.000 1.020 22 A HN 0.557 nan 8.150 nan 0.000 0.494 23 E N 0.593 120.791 120.200 -0.003 0.000 2.374 23 E HA 0.214 4.534 4.350 -0.049 0.000 0.260 23 E C -0.192 176.334 176.600 -0.122 0.000 1.101 23 E CA -0.609 55.764 56.400 -0.045 0.000 0.907 23 E CB 0.508 30.170 29.700 -0.064 0.000 1.014 23 E HN 0.461 nan 8.360 nan 0.000 0.427 24 I N 1.846 122.294 120.570 -0.203 0.000 2.683 24 I HA -0.041 4.100 4.170 -0.049 0.000 0.286 24 I C 1.535 177.572 176.117 -0.134 0.000 1.175 24 I CA 1.016 62.169 61.300 -0.245 0.000 1.429 24 I CB -0.404 37.489 38.000 -0.179 0.000 1.371 24 I HN 0.920 nan 8.210 nan 0.000 0.569 25 G N 5.542 114.283 108.800 -0.098 0.000 2.166 25 G HA2 -0.361 3.570 3.960 -0.049 0.000 0.260 25 G HA3 -0.361 3.570 3.960 -0.049 0.000 0.260 25 G C 1.031 175.749 174.900 -0.304 0.000 0.986 25 G CA 0.723 45.721 45.100 -0.170 0.000 0.683 25 G HN 0.666 nan 8.290 nan 0.000 0.527 26 M N -0.105 119.323 119.600 -0.287 0.000 2.296 26 M HA 0.142 4.593 4.480 -0.049 0.000 0.265 26 M C 0.730 176.654 176.300 -0.627 0.000 1.064 26 M CA 1.884 56.964 55.300 -0.367 0.000 1.109 26 M CB 0.214 32.665 32.600 -0.248 0.000 1.396 26 M HN 0.166 nan 8.290 nan 0.000 0.430 27 S N 0.940 116.231 115.700 -0.680 0.000 2.235 27 S HA 0.296 4.737 4.470 -0.049 0.000 0.152 27 S C -2.105 171.839 174.600 -1.094 0.000 1.649 27 S CA -0.942 56.608 58.200 -1.082 0.000 1.277 27 S CB 0.981 63.806 63.200 -0.624 0.000 1.299 27 S HN 0.301 nan 8.310 nan 0.000 0.388 28 P HA 0.035 nan 4.420 nan 0.000 0.242 28 P C 0.528 177.648 177.300 -0.300 0.000 1.197 28 P CA 0.262 63.035 63.100 -0.545 0.000 0.765 28 P CB -0.299 31.152 31.700 -0.415 0.000 0.936 29 W N -1.008 120.276 121.300 -0.028 0.000 3.197 29 W HA 0.400 5.035 4.660 -0.041 0.000 0.274 29 W C 0.608 177.150 176.519 0.038 0.000 1.297 29 W CA -0.612 56.733 57.345 -0.000 0.000 1.662 29 W CB -1.392 28.061 29.460 -0.012 0.000 1.106 29 W HN -0.159 nan 8.180 nan 0.000 0.663 30 Q N 2.114 121.922 119.800 0.013 0.000 2.300 30 Q HA 0.283 4.594 4.340 -0.049 0.000 0.280 30 Q C -0.745 175.391 176.000 0.227 0.000 1.033 30 Q CA 0.333 56.198 55.803 0.104 0.000 0.903 30 Q CB 0.909 29.593 28.738 -0.090 0.000 1.195 30 Q HN 0.115 nan 8.270 nan 0.000 0.386 31 V N 5.585 125.672 119.914 0.289 0.000 2.680 31 V HA 0.420 4.511 4.120 -0.049 0.000 0.309 31 V C -0.408 175.929 176.094 0.403 0.000 1.052 31 V CA -0.852 61.630 62.300 0.303 0.000 0.908 31 V CB 1.887 33.850 31.823 0.234 0.000 1.001 31 V HN 0.931 nan 8.190 nan 0.000 0.431 32 M N 5.404 125.194 119.600 0.316 0.000 2.180 32 M HA 0.551 5.002 4.480 -0.049 0.000 0.350 32 M C -1.446 174.951 176.300 0.163 0.000 1.125 32 M CA -0.527 54.904 55.300 0.219 0.000 1.031 32 M CB 0.953 33.412 32.600 -0.234 0.000 1.623 32 M HN 0.531 nan 8.290 nan 0.000 0.451 33 L N 5.852 127.182 121.223 0.179 0.000 2.290 33 L HA 0.409 4.720 4.340 -0.049 0.000 0.284 33 L C -1.054 175.922 176.870 0.176 0.000 1.078 33 L CA -0.202 54.729 54.840 0.152 0.000 0.815 33 L CB 0.542 42.668 42.059 0.112 0.000 1.162 33 L HN 0.691 nan 8.230 nan 0.000 0.435 34 F N 4.465 124.411 119.950 -0.008 0.000 2.507 34 F HA 0.448 4.955 4.527 -0.032 0.000 0.328 34 F C 0.425 176.211 175.800 -0.022 0.000 1.136 34 F CA -0.722 57.260 58.000 -0.031 0.000 0.930 34 F CB 1.237 40.206 39.000 -0.051 0.000 1.166 34 F HN 0.495 nan 8.300 nan 0.000 0.436 35 R N 3.418 123.587 120.500 -0.551 0.000 2.716 35 R HA 0.579 4.889 4.340 -0.049 0.000 0.202 35 R C -0.113 175.900 176.300 -0.480 0.000 1.114 35 R CA 0.094 55.968 56.100 -0.376 0.000 1.084 35 R CB -0.210 29.925 30.300 -0.274 0.000 1.282 35 R HN 0.785 nan 8.270 nan 0.000 0.506 36 S N 2.457 118.080 115.700 -0.128 0.000 2.506 36 S HA 0.205 4.645 4.470 -0.049 0.000 0.291 36 S C -1.627 172.912 174.600 -0.102 0.000 1.230 36 S CA -1.242 56.898 58.200 -0.100 0.000 1.107 36 S CB -0.431 62.733 63.200 -0.060 0.000 0.942 36 S HN 0.417 nan 8.310 nan 0.000 0.502 37 P HA 0.168 nan 4.420 nan 0.000 0.275 37 P C -0.852 176.320 177.300 -0.214 0.000 1.228 37 P CA -0.435 62.594 63.100 -0.117 0.000 0.786 37 P CB 0.519 32.167 31.700 -0.087 0.000 0.927 38 Q N 2.115 121.791 119.800 -0.208 0.000 2.318 38 Q HA 0.011 4.321 4.340 -0.049 0.000 0.270 38 Q C 0.282 176.019 176.000 -0.439 0.000 1.237 38 Q CA 0.829 56.401 55.803 -0.387 0.000 0.937 38 Q CB -0.194 28.587 28.738 0.072 0.000 1.375 38 Q HN 0.523 nan 8.270 nan 0.000 0.452 39 E N 1.233 120.977 120.200 -0.760 0.000 2.408 39 E HA 0.421 4.741 4.350 -0.049 0.000 0.275 39 E C -1.185 175.198 176.600 -0.363 0.000 0.935 39 E CA -1.141 55.041 56.400 -0.363 0.000 0.775 39 E CB 1.017 30.599 29.700 -0.196 0.000 1.277 39 E HN 0.247 nan 8.360 nan 0.000 0.455 40 L N 2.140 123.336 121.223 -0.045 0.000 2.499 40 L HA 0.010 4.321 4.340 -0.049 0.000 0.273 40 L C -0.152 176.717 176.870 -0.002 0.000 1.195 40 L CA -0.097 54.771 54.840 0.046 0.000 0.882 40 L CB 0.660 42.767 42.059 0.079 0.000 1.133 40 L HN 0.766 nan 8.230 nan 0.000 0.483 41 L N 4.730 125.966 121.223 0.023 0.000 2.347 41 L HA 0.357 4.667 4.340 -0.049 0.000 0.196 41 L C 0.256 177.165 176.870 0.065 0.000 1.072 41 L CA 0.822 55.673 54.840 0.018 0.000 0.817 41 L CB 0.093 42.151 42.059 -0.000 0.000 1.029 41 L HN 0.795 nan 8.230 nan 0.000 0.478 42 c N -2.484 116.176 118.600 0.101 0.000 3.295 42 c HA 0.651 5.191 4.570 -0.049 0.000 0.341 42 c C 0.363 174.571 174.090 0.197 0.000 1.418 42 c CA -0.783 55.619 56.329 0.122 0.000 1.240 42 c CB 0.997 43.539 42.510 0.054 0.000 1.562 42 c HN 0.530 nan 8.230 nan 0.000 0.457 43 G N 0.178 109.102 108.800 0.207 0.000 2.528 43 G HA2 0.828 4.759 3.960 -0.049 0.000 0.289 43 G HA3 0.828 4.759 3.960 -0.049 0.000 0.289 43 G C -0.538 174.483 174.900 0.201 0.000 1.192 43 G CA 0.554 45.806 45.100 0.252 0.000 0.921 43 G HN 1.657 nan 8.290 nan 0.000 0.512 44 A N -0.707 122.246 122.820 0.223 0.000 2.467 44 A HA 0.863 5.154 4.320 -0.049 0.000 0.301 44 A C -0.424 177.297 177.584 0.228 0.000 1.126 44 A CA 0.155 52.315 52.037 0.204 0.000 0.632 44 A CB 0.982 20.095 19.000 0.189 0.000 1.331 44 A HN 2.163 nan 8.150 nan 0.000 0.482 45 S N -0.787 115.049 115.700 0.227 0.000 2.541 45 S HA 0.658 5.098 4.470 -0.049 0.000 0.271 45 S C -1.364 173.379 174.600 0.239 0.000 1.133 45 S CA -0.557 57.795 58.200 0.254 0.000 0.876 45 S CB 1.386 64.730 63.200 0.240 0.000 1.105 45 S HN 1.857 nan 8.310 nan 0.000 0.470 46 L N 3.108 124.487 121.223 0.260 0.000 2.278 46 L HA 0.557 4.868 4.340 -0.049 0.000 0.287 46 L C 0.490 177.470 176.870 0.183 0.000 1.072 46 L CA -0.326 54.650 54.840 0.227 0.000 0.819 46 L CB 0.382 42.569 42.059 0.213 0.000 1.176 46 L HN 0.853 nan 8.230 nan 0.000 0.435 47 I N 1.193 121.877 120.570 0.190 0.000 4.139 47 I HA 0.431 4.571 4.170 -0.049 0.000 0.335 47 I C 0.349 176.559 176.117 0.156 0.000 1.327 47 I CA 0.272 61.654 61.300 0.136 0.000 1.112 47 I CB 0.025 38.103 38.000 0.129 0.000 1.058 47 I HN 0.592 nan 8.210 nan 0.000 0.396 48 S N 0.368 116.211 115.700 0.238 0.000 2.671 48 S HA 0.172 4.613 4.470 -0.049 0.000 0.270 48 S C -0.302 174.529 174.600 0.384 0.000 1.166 48 S CA -0.006 58.372 58.200 0.297 0.000 0.868 48 S CB 0.679 64.061 63.200 0.303 0.000 1.190 48 S HN 0.229 nan 8.310 nan 0.000 0.494 49 D N -0.230 120.395 120.400 0.375 0.000 2.371 49 D HA 0.159 4.769 4.640 -0.049 0.000 0.221 49 D C 1.346 177.723 176.300 0.128 0.000 0.986 49 D CA 1.217 55.371 54.000 0.256 0.000 0.899 49 D CB -0.363 40.374 40.800 -0.104 0.000 0.902 49 D HN 0.798 nan 8.370 nan 0.000 0.530 50 R N -0.737 119.826 120.500 0.106 0.000 2.549 50 R HA 0.388 4.698 4.340 -0.049 0.000 0.361 50 R C -0.682 175.474 176.300 -0.240 0.000 0.969 50 R CA -0.415 55.625 56.100 -0.101 0.000 1.158 50 R CB -0.946 29.212 30.300 -0.237 0.000 1.456 50 R HN 0.189 nan 8.270 nan 0.000 0.540 51 W N -0.673 120.688 121.300 0.102 0.000 2.785 51 W HA 0.678 5.309 4.660 -0.049 0.000 0.333 51 W C -0.628 175.957 176.519 0.111 0.000 1.062 51 W CA -0.996 56.405 57.345 0.094 0.000 1.233 51 W CB 2.467 31.965 29.460 0.063 0.000 1.413 51 W HN -0.097 nan 8.180 nan 0.000 0.489 52 V N 4.482 124.622 119.914 0.377 0.000 2.604 52 V HA 0.476 4.566 4.120 -0.049 0.000 0.305 52 V C -0.944 175.327 176.094 0.294 0.000 1.043 52 V CA -1.072 61.396 62.300 0.279 0.000 0.888 52 V CB 1.610 33.559 31.823 0.209 0.000 0.995 52 V HN 0.367 nan 8.190 nan 0.000 0.429 53 L N 3.940 125.313 121.223 0.250 0.000 2.317 53 L HA 0.920 5.231 4.340 -0.049 0.000 0.281 53 L C -0.085 176.910 176.870 0.208 0.000 1.024 53 L CA 0.852 55.835 54.840 0.238 0.000 0.810 53 L CB 1.974 44.162 42.059 0.215 0.000 1.240 53 L HN 0.877 nan 8.230 nan 0.000 0.427 54 T N 2.628 117.296 114.554 0.190 0.000 2.645 54 T HA 0.799 5.119 4.350 -0.049 0.000 0.300 54 T C -1.422 173.329 174.700 0.086 0.000 1.210 54 T CA -0.034 62.146 62.100 0.133 0.000 1.034 54 T CB 1.037 69.968 68.868 0.105 0.000 1.537 54 T HN 0.894 nan 8.240 nan 0.000 0.492 55 A N 0.569 123.390 122.820 0.002 0.000 2.327 55 A HA 0.731 5.021 4.320 -0.049 0.000 0.283 55 A C 1.489 178.964 177.584 -0.181 0.000 1.127 55 A CA 0.273 52.270 52.037 -0.068 0.000 0.810 55 A CB 0.329 19.264 19.000 -0.108 0.000 1.066 55 A HN 1.216 nan 8.150 nan 0.000 0.492 56 A N 1.271 123.929 122.820 -0.271 0.000 1.933 56 A HA -0.174 4.116 4.320 -0.049 0.000 0.218 56 A C 1.800 179.156 177.584 -0.380 0.000 1.175 56 A CA 1.830 53.573 52.037 -0.491 0.000 0.628 56 A CB -1.039 17.248 19.000 -1.188 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.444 57 H N -1.720 117.230 119.070 -0.200 0.000 2.545 57 H HA -0.082 4.445 4.556 -0.049 0.000 0.282 57 H C 1.806 177.160 175.328 0.043 0.000 1.020 57 H CA 1.340 57.429 56.048 0.069 0.000 1.243 57 H CB -0.804 29.072 29.762 0.190 0.000 1.377 57 H HN 0.420 nan 8.280 nan 0.000 0.581 58 c N 1.102 119.465 118.600 -0.394 0.000 2.432 58 c HA 0.144 4.684 4.570 -0.049 0.000 0.280 58 c C 1.518 175.563 174.090 -0.076 0.000 1.353 58 c CA 0.018 56.207 56.329 -0.234 0.000 1.766 58 c CB -0.739 41.642 42.510 -0.215 0.000 1.924 58 c HN 0.344 nan 8.230 nan 0.000 0.509 59 L N -0.763 120.420 121.223 -0.066 0.000 2.332 59 L HA 0.436 4.746 4.340 -0.049 0.000 0.269 59 L C 0.337 177.196 176.870 -0.017 0.000 1.016 59 L CA -0.046 54.774 54.840 -0.032 0.000 0.809 59 L CB 0.971 43.015 42.059 -0.024 0.000 1.280 59 L HN -0.126 nan 8.230 nan 0.000 0.447 60 T N -1.165 113.367 114.554 -0.036 0.000 2.944 60 T HA 0.174 4.495 4.350 -0.049 0.000 0.284 60 T C 0.818 175.496 174.700 -0.037 0.000 1.010 60 T CA -0.371 61.705 62.100 -0.039 0.000 1.025 60 T CB 1.297 70.141 68.868 -0.040 0.000 1.079 60 T HN 0.659 nan 8.240 nan 0.000 0.516 61 E N 1.696 121.869 120.200 -0.045 0.000 2.086 61 E HA -0.211 4.109 4.350 -0.049 0.000 0.205 61 E C 2.404 178.986 176.600 -0.029 0.000 1.027 61 E CA 2.517 58.892 56.400 -0.042 0.000 0.830 61 E CB -0.796 28.868 29.700 -0.060 0.000 0.751 61 E HN 0.790 nan 8.360 nan 0.000 0.456 62 N N 1.050 119.732 118.700 -0.031 0.000 2.519 62 N HA -0.143 4.568 4.740 -0.049 0.000 0.186 62 N C 1.068 176.564 175.510 -0.022 0.000 1.062 62 N CA 1.516 54.552 53.050 -0.024 0.000 0.910 62 N CB -0.585 37.886 38.487 -0.026 0.000 0.958 62 N HN 0.115 nan 8.380 nan 0.000 0.445 63 D N -0.880 119.505 120.400 -0.026 0.000 2.348 63 D HA 0.200 4.811 4.640 -0.049 0.000 0.211 63 D C 0.155 176.439 176.300 -0.028 0.000 0.998 63 D CA 0.314 54.296 54.000 -0.031 0.000 0.873 63 D CB 0.330 41.107 40.800 -0.038 0.000 0.925 63 D HN 0.579 nan 8.370 nan 0.000 0.524 64 L N -0.890 120.328 121.223 -0.008 0.000 2.277 64 L HA 0.562 4.872 4.340 -0.049 0.000 0.254 64 L C -0.590 176.312 176.870 0.053 0.000 1.044 64 L CA -1.016 53.834 54.840 0.016 0.000 0.842 64 L CB 1.581 43.653 42.059 0.021 0.000 1.422 64 L HN -0.342 nan 8.230 nan 0.000 0.422 65 L N 0.057 121.345 121.223 0.109 0.000 2.350 65 L HA 0.713 5.024 4.340 -0.049 0.000 0.260 65 L C -1.067 175.877 176.870 0.124 0.000 1.015 65 L CA -0.991 53.919 54.840 0.117 0.000 0.821 65 L CB 2.462 44.612 42.059 0.151 0.000 1.370 65 L HN 0.192 nan 8.230 nan 0.000 0.416 66 V N 1.950 121.917 119.914 0.089 0.000 2.370 66 V HA 0.465 4.555 4.120 -0.049 0.000 0.283 66 V C -0.380 175.753 176.094 0.066 0.000 1.023 66 V CA -0.470 61.885 62.300 0.091 0.000 0.857 66 V CB 1.578 33.454 31.823 0.088 0.000 0.985 66 V HN 0.631 nan 8.190 nan 0.000 0.443 67 R N 6.158 126.687 120.500 0.048 0.000 2.310 67 R HA 0.676 4.986 4.340 -0.049 0.000 0.324 67 R C -1.112 175.220 176.300 0.053 0.000 0.955 67 R CA -0.428 55.671 56.100 -0.002 0.000 0.830 67 R CB 1.639 31.860 30.300 -0.131 0.000 1.154 67 R HN 0.567 nan 8.270 nan 0.000 0.458 68 I N 0.668 121.280 120.570 0.070 0.000 2.530 68 I HA 0.443 4.583 4.170 -0.049 0.000 0.297 68 I C 0.986 177.162 176.117 0.098 0.000 1.011 68 I CA -0.514 60.855 61.300 0.116 0.000 1.107 68 I CB 2.111 40.189 38.000 0.130 0.000 1.285 68 I HN 0.884 nan 8.210 nan 0.000 0.436 69 G N 3.296 112.171 108.800 0.124 0.000 2.131 69 G HA2 -0.204 3.727 3.960 -0.049 0.000 0.223 69 G HA3 -0.204 3.727 3.960 -0.049 0.000 0.223 69 G C 0.061 175.010 174.900 0.082 0.000 0.990 69 G CA -0.419 44.747 45.100 0.110 0.000 0.671 69 G HN 0.571 nan 8.290 nan 0.000 0.521 70 K N -1.253 119.246 120.400 0.165 0.000 2.098 70 K HA 0.614 4.904 4.320 -0.049 0.000 0.257 70 K C 0.762 177.600 176.600 0.396 0.000 0.999 70 K CA -0.436 55.966 56.287 0.191 0.000 0.924 70 K CB 1.188 33.736 32.500 0.080 0.000 1.028 70 K HN 0.288 nan 8.250 nan 0.000 0.466 71 H N -0.467 118.726 119.070 0.205 0.000 2.074 71 H HA 0.120 4.634 4.556 -0.069 0.000 0.198 71 H C 0.029 175.557 175.328 0.332 0.000 0.938 71 H CA 0.285 56.467 56.048 0.224 0.000 1.125 71 H CB 0.176 29.968 29.762 0.049 0.000 1.195 71 H HN 0.476 nan 8.280 nan 0.000 0.430 72 S N 0.946 116.721 115.700 0.125 0.000 2.549 72 S HA 0.044 4.485 4.470 -0.049 0.000 0.286 72 S C 1.502 176.064 174.600 -0.064 0.000 1.314 72 S CA -0.012 58.196 58.200 0.012 0.000 1.062 72 S CB 0.653 63.847 63.200 -0.010 0.000 0.865 72 S HN 0.525 nan 8.310 nan 0.000 0.498 73 R N 2.052 122.502 120.500 -0.083 0.000 2.075 73 R HA -0.090 4.220 4.340 -0.049 0.000 0.230 73 R C 2.142 178.265 176.300 -0.295 0.000 1.140 73 R CA 2.356 58.247 56.100 -0.349 0.000 0.928 73 R CB -0.855 29.405 30.300 -0.067 0.000 0.834 73 R HN 0.872 nan 8.270 nan 0.000 0.429 74 T N -2.270 112.205 114.554 -0.130 0.000 3.044 74 T HA 0.243 4.563 4.350 -0.049 0.000 0.255 74 T C 1.150 175.804 174.700 -0.078 0.000 1.073 74 T CA 0.324 62.374 62.100 -0.083 0.000 1.125 74 T CB -0.326 68.528 68.868 -0.023 0.000 0.908 74 T HN 0.337 nan 8.240 nan 0.000 0.480 75 R N 0.564 121.020 120.500 -0.074 0.000 2.643 75 R HA 0.496 4.807 4.340 -0.049 0.000 0.270 75 R C 0.031 176.301 176.300 -0.050 0.000 1.061 75 R CA -0.393 55.679 56.100 -0.046 0.000 1.107 75 R CB -0.749 29.524 30.300 -0.046 0.000 0.999 75 R HN 0.578 nan 8.270 nan 0.000 0.460 76 Y N 0.883 121.109 120.300 -0.123 0.000 2.576 76 Y HA 0.638 5.165 4.550 -0.037 0.000 0.406 76 Y C 0.597 176.432 175.900 -0.109 0.000 1.381 76 Y CA -0.709 57.307 58.100 -0.140 0.000 1.763 76 Y CB 0.945 39.331 38.460 -0.125 0.000 1.736 76 Y HN 0.809 nan 8.280 nan 0.000 0.634 77 R N 1.155 121.249 120.500 -0.677 0.000 2.563 77 R HA 0.203 4.513 4.340 -0.049 0.000 0.262 77 R C -1.102 175.037 176.300 -0.268 0.000 1.128 77 R CA -0.195 55.616 56.100 -0.481 0.000 0.969 77 R CB 0.558 30.762 30.300 -0.159 0.000 1.251 77 R HN 0.865 nan 8.270 nan 0.000 0.442 78 N N 1.805 120.396 118.700 -0.182 0.000 2.948 78 N HA -0.195 4.516 4.740 -0.049 0.000 0.239 78 N C -0.042 175.389 175.510 -0.131 0.000 0.954 78 N CA 1.994 54.981 53.050 -0.104 0.000 0.941 78 N CB -1.070 37.372 38.487 -0.076 0.000 1.101 78 N HN 0.634 nan 8.380 nan 0.000 0.579 79 I N -0.342 120.097 120.570 -0.219 0.000 3.669 79 I HA 0.041 4.182 4.170 -0.049 0.000 0.255 79 I C 0.853 176.870 176.117 -0.167 0.000 1.144 79 I CA -0.252 60.893 61.300 -0.258 0.000 1.447 79 I CB 0.053 37.775 38.000 -0.463 0.000 1.622 79 I HN 0.125 nan 8.210 nan 0.000 0.435 80 E N 3.311 123.380 120.200 -0.219 0.000 2.390 80 E HA 0.200 4.521 4.350 -0.049 0.000 0.261 80 E C -0.831 175.735 176.600 -0.057 0.000 1.076 80 E CA -0.286 56.040 56.400 -0.124 0.000 0.905 80 E CB 0.735 30.335 29.700 -0.168 0.000 0.984 80 E HN -0.076 nan 8.360 nan 0.000 0.427 81 K N 2.450 122.857 120.400 0.011 0.000 2.324 81 K HA 0.492 4.783 4.320 -0.049 0.000 0.253 81 K C -0.629 176.000 176.600 0.048 0.000 0.932 81 K CA -0.724 55.589 56.287 0.045 0.000 0.799 81 K CB 1.638 34.177 32.500 0.064 0.000 1.154 81 K HN 0.561 nan 8.250 nan 0.000 0.425 82 I N 1.443 122.046 120.570 0.055 0.000 2.378 82 I HA 0.314 4.455 4.170 -0.049 0.000 0.291 82 I C -0.231 175.907 176.117 0.035 0.000 0.992 82 I CA -0.535 60.789 61.300 0.039 0.000 1.154 82 I CB 1.914 39.932 38.000 0.030 0.000 1.315 82 I HN 0.328 nan 8.210 nan 0.000 0.448 83 S N 6.523 122.245 115.700 0.037 0.000 2.542 83 S HA 0.649 5.090 4.470 -0.049 0.000 0.293 83 S C -0.393 174.220 174.600 0.022 0.000 1.089 83 S CA -0.828 57.388 58.200 0.027 0.000 0.961 83 S CB 2.165 65.384 63.200 0.030 0.000 1.062 83 S HN 0.455 nan 8.310 nan 0.000 0.483 84 M N 1.965 121.568 119.600 0.005 0.000 2.444 84 M HA 0.444 4.894 4.480 -0.049 0.000 0.319 84 M C -1.204 175.086 176.300 -0.016 0.000 1.183 84 M CA -0.819 54.481 55.300 0.000 0.000 1.032 84 M CB 0.544 33.140 32.600 -0.007 0.000 1.569 84 M HN 0.345 nan 8.290 nan 0.000 0.468 85 L N 1.331 122.543 121.223 -0.019 0.000 2.276 85 L HA 0.162 4.473 4.340 -0.049 0.000 0.286 85 L C 1.171 178.004 176.870 -0.061 0.000 1.061 85 L CA 0.433 55.250 54.840 -0.038 0.000 0.807 85 L CB 0.761 42.804 42.059 -0.026 0.000 1.177 85 L HN 0.750 nan 8.230 nan 0.000 0.429 86 E N 2.454 122.600 120.200 -0.089 0.000 2.086 86 E HA -0.042 4.279 4.350 -0.049 0.000 0.190 86 E C 0.044 176.571 176.600 -0.120 0.000 0.975 86 E CA 0.742 57.084 56.400 -0.097 0.000 0.813 86 E CB 0.488 30.121 29.700 -0.112 0.000 0.768 86 E HN 0.439 nan 8.360 nan 0.000 0.457 87 K N -0.069 120.241 120.400 -0.149 0.000 2.583 87 K HA 0.346 4.636 4.320 -0.049 0.000 0.260 87 K C -1.845 174.601 176.600 -0.257 0.000 0.931 87 K CA -0.284 55.853 56.287 -0.251 0.000 0.849 87 K CB 1.200 33.480 32.500 -0.366 0.000 1.347 87 K HN 0.019 nan 8.250 nan 0.000 0.425 88 I N 4.242 124.641 120.570 -0.285 0.000 2.428 88 I HA 0.364 4.504 4.170 -0.049 0.000 0.296 88 I C -0.821 175.103 176.117 -0.321 0.000 0.985 88 I CA -0.737 60.471 61.300 -0.154 0.000 1.260 88 I CB 0.839 38.801 38.000 -0.064 0.000 1.389 88 I HN 0.539 nan 8.210 nan 0.000 0.484 89 Y N 6.245 126.642 120.300 0.161 0.000 2.332 89 Y HA 0.533 5.053 4.550 -0.050 0.000 0.326 89 Y C -0.177 175.952 175.900 0.382 0.000 0.978 89 Y CA -0.523 57.721 58.100 0.240 0.000 1.205 89 Y CB 1.169 39.769 38.460 0.233 0.000 1.131 89 Y HN 0.312 nan 8.280 nan 0.000 0.462 90 I N 2.274 123.078 120.570 0.389 0.000 2.498 90 I HA 0.222 4.362 4.170 -0.049 0.000 0.301 90 I C 0.130 176.327 176.117 0.133 0.000 0.984 90 I CA -0.991 60.448 61.300 0.231 0.000 1.204 90 I CB 1.216 39.293 38.000 0.129 0.000 1.362 90 I HN 0.635 nan 8.210 nan 0.000 0.471 91 H N 7.482 126.308 119.070 -0.406 0.000 3.125 91 H HA 0.006 4.532 4.556 -0.050 0.000 0.310 91 H C -1.485 173.729 175.328 -0.189 0.000 0.980 91 H CA -0.582 55.000 56.048 -0.777 0.000 1.422 91 H CB 0.899 30.157 29.762 -0.839 0.000 1.432 91 H HN 0.283 nan 8.280 nan 0.000 0.577 92 P HA -0.124 nan 4.420 nan 0.000 0.225 92 P C 0.174 177.572 177.300 0.164 0.000 1.148 92 P CA 1.223 64.363 63.100 0.068 0.000 0.779 92 P CB 0.390 32.112 31.700 0.036 0.000 0.780 93 R N -1.589 119.114 120.500 0.338 0.000 2.577 93 R HA 0.136 4.447 4.340 -0.049 0.000 0.344 93 R C 0.146 176.514 176.300 0.112 0.000 1.037 93 R CA -0.732 55.480 56.100 0.187 0.000 1.102 93 R CB -0.334 30.051 30.300 0.141 0.000 1.313 93 R HN 0.093 nan 8.270 nan 0.000 0.561 94 Y N 2.489 122.813 120.300 0.041 0.000 2.802 94 Y HA -0.075 4.446 4.550 -0.048 0.000 0.333 94 Y C 0.027 175.928 175.900 0.003 0.000 1.244 94 Y CA -0.390 57.711 58.100 0.000 0.000 1.558 94 Y CB 0.099 38.613 38.460 0.090 0.000 1.233 94 Y HN -0.061 nan 8.280 nan 0.000 0.547 95 N N 8.647 127.156 118.700 -0.317 0.000 2.949 95 N HA 0.042 4.752 4.740 -0.049 0.000 0.243 95 N C -0.407 174.723 175.510 -0.634 0.000 1.113 95 N CA -0.628 52.117 53.050 -0.508 0.000 0.980 95 N CB -0.201 38.103 38.487 -0.305 0.000 1.256 95 N HN 0.792 nan 8.380 nan 0.000 0.508 96 W N 3.372 124.143 121.300 -0.881 0.000 2.264 96 W HA 0.181 4.812 4.660 -0.049 0.000 0.445 96 W C 0.874 177.201 176.519 -0.321 0.000 0.720 96 W CA -0.605 56.364 57.345 -0.627 0.000 2.352 96 W CB -0.843 28.278 29.460 -0.564 0.000 0.851 96 W HN 0.507 nan 8.180 nan 0.000 0.582 97 E N 3.026 123.023 120.200 -0.338 0.000 2.239 97 E HA -0.363 3.957 4.350 -0.049 0.000 0.240 97 E C 1.187 177.606 176.600 -0.302 0.000 1.079 97 E CA 3.125 59.360 56.400 -0.275 0.000 0.991 97 E CB -0.161 29.385 29.700 -0.258 0.000 0.863 97 E HN 0.454 nan 8.360 nan 0.000 0.491 98 N N -1.053 117.457 118.700 -0.317 0.000 2.184 98 N HA 0.037 4.747 4.740 -0.049 0.000 0.234 98 N C 0.161 175.440 175.510 -0.385 0.000 1.282 98 N CA 0.081 52.879 53.050 -0.420 0.000 0.877 98 N CB 0.662 38.943 38.487 -0.343 0.000 1.184 98 N HN 0.232 nan 8.380 nan 0.000 0.510 99 L N 0.307 121.396 121.223 -0.223 0.000 4.496 99 L HA -0.201 4.110 4.340 -0.049 0.000 0.419 99 L C -0.528 176.401 176.870 0.098 0.000 1.139 99 L CA 0.317 55.161 54.840 0.006 0.000 0.975 99 L CB -2.247 39.805 42.059 -0.013 0.000 2.099 99 L HN 0.361 nan 8.230 nan 0.000 0.818 100 D N 1.354 121.751 120.400 -0.004 0.000 2.525 100 D HA 0.133 4.744 4.640 -0.049 0.000 0.235 100 D C 0.894 177.222 176.300 0.046 0.000 1.137 100 D CA 0.632 54.642 54.000 0.016 0.000 0.868 100 D CB 0.329 41.094 40.800 -0.058 0.000 1.180 100 D HN 0.279 nan 8.370 nan 0.000 0.465 101 R N 1.642 122.137 120.500 -0.009 0.000 3.267 101 R HA -0.213 4.097 4.340 -0.049 0.000 0.254 101 R C -0.726 175.568 176.300 -0.011 0.000 0.993 101 R CA 0.437 56.444 56.100 -0.154 0.000 0.670 101 R CB -1.667 28.336 30.300 -0.494 0.000 1.125 101 R HN 0.430 nan 8.270 nan 0.000 0.434 102 D N 1.451 121.911 120.400 0.099 0.000 2.551 102 D HA 0.344 4.954 4.640 -0.049 0.000 0.223 102 D C -0.193 176.098 176.300 -0.015 0.000 1.144 102 D CA 0.123 54.173 54.000 0.084 0.000 1.025 102 D CB 0.101 41.054 40.800 0.255 0.000 1.085 102 D HN 0.402 nan 8.370 nan 0.000 0.506 103 I N 1.073 121.565 120.570 -0.130 0.000 2.775 103 I HA 0.654 4.795 4.170 -0.049 0.000 0.295 103 I C -1.815 174.287 176.117 -0.025 0.000 1.287 103 I CA -0.577 60.712 61.300 -0.018 0.000 1.029 103 I CB 1.736 39.771 38.000 0.059 0.000 1.282 103 I HN 0.270 nan 8.210 nan 0.000 0.426 104 A N 7.015 129.935 122.820 0.166 0.000 2.572 104 A HA 0.832 5.122 4.320 -0.049 0.000 0.295 104 A C -2.106 175.740 177.584 0.436 0.000 1.072 104 A CA -0.512 51.709 52.037 0.308 0.000 0.691 104 A CB 1.744 20.824 19.000 0.133 0.000 1.291 104 A HN 0.621 nan 8.150 nan 0.000 0.404 105 L N 0.996 122.549 121.223 0.550 0.000 2.333 105 L HA 0.737 5.047 4.340 -0.049 0.000 0.269 105 L C -0.463 176.721 176.870 0.524 0.000 1.010 105 L CA -0.382 54.748 54.840 0.482 0.000 0.818 105 L CB 2.092 44.355 42.059 0.341 0.000 1.306 105 L HN 0.768 nan 8.230 nan 0.000 0.430 106 M N 2.884 122.768 119.600 0.474 0.000 2.263 106 M HA 0.390 4.840 4.480 -0.049 0.000 0.295 106 M C -0.812 175.573 176.300 0.142 0.000 1.028 106 M CA -0.472 55.003 55.300 0.291 0.000 0.921 106 M CB 2.298 34.997 32.600 0.165 0.000 1.601 106 M HN 0.350 nan 8.290 nan 0.000 0.440 107 K N 3.762 124.068 120.400 -0.156 0.000 2.205 107 K HA 0.614 4.904 4.320 -0.049 0.000 0.279 107 K C -1.227 175.157 176.600 -0.361 0.000 1.027 107 K CA -0.397 55.440 56.287 -0.749 0.000 0.932 107 K CB 0.890 32.810 32.500 -0.965 0.000 1.032 107 K HN 0.681 nan 8.250 nan 0.000 0.466 108 L N 3.514 124.542 121.223 -0.325 0.000 2.399 108 L HA 0.262 4.573 4.340 -0.049 0.000 0.265 108 L C 1.809 178.587 176.870 -0.153 0.000 1.089 108 L CA -0.394 54.349 54.840 -0.161 0.000 0.802 108 L CB 0.896 42.901 42.059 -0.090 0.000 1.180 108 L HN 0.770 nan 8.230 nan 0.000 0.454 109 K N 1.424 121.769 120.400 -0.093 0.000 2.057 109 K HA 0.055 4.345 4.320 -0.049 0.000 0.207 109 K C 0.912 177.471 176.600 -0.068 0.000 1.049 109 K CA 2.151 58.394 56.287 -0.074 0.000 0.931 109 K CB -0.780 31.692 32.500 -0.048 0.000 0.714 109 K HN 0.679 nan 8.250 nan 0.000 0.440 110 K N 0.764 121.128 120.400 -0.059 0.000 2.477 110 K HA 0.613 4.904 4.320 -0.049 0.000 0.255 110 K C -3.073 173.497 176.600 -0.051 0.000 0.952 110 K CA -1.789 54.467 56.287 -0.051 0.000 0.826 110 K CB 1.053 33.533 32.500 -0.033 0.000 1.331 110 K HN 0.147 nan 8.250 nan 0.000 0.437 111 P HA 0.128 nan 4.420 nan 0.000 0.265 111 P C -0.239 177.037 177.300 -0.041 0.000 1.193 111 P CA -0.410 62.656 63.100 -0.057 0.000 0.765 111 P CB 0.988 32.638 31.700 -0.084 0.000 0.823 112 V N 2.978 122.890 119.914 -0.003 0.000 2.686 112 V HA 0.568 4.659 4.120 -0.049 0.000 0.295 112 V C -0.049 176.037 176.094 -0.013 0.000 1.057 112 V CA -0.624 61.699 62.300 0.038 0.000 1.012 112 V CB 1.019 32.918 31.823 0.126 0.000 1.006 112 V HN 0.684 nan 8.190 nan 0.000 0.477 113 A N 6.168 128.999 122.820 0.019 0.000 2.320 113 A HA 0.654 4.944 4.320 -0.049 0.000 0.287 113 A C -0.431 177.252 177.584 0.165 0.000 1.181 113 A CA -0.413 51.612 52.037 -0.020 0.000 0.831 113 A CB -0.045 18.958 19.000 0.005 0.000 1.102 113 A HN 0.657 nan 8.150 nan 0.000 0.513 114 F N 1.712 121.686 119.950 0.039 0.000 2.450 114 F HA 0.491 4.987 4.527 -0.052 0.000 0.339 114 F C 1.335 177.178 175.800 0.070 0.000 1.146 114 F CA 0.049 58.084 58.000 0.058 0.000 1.267 114 F CB 0.717 39.743 39.000 0.045 0.000 1.178 114 F HN 0.778 nan 8.300 nan 0.000 0.585 115 S N -0.402 115.470 115.700 0.286 0.000 2.757 115 S HA 0.325 4.765 4.470 -0.049 0.000 0.285 115 S C 0.049 174.648 174.600 -0.002 0.000 1.196 115 S CA -0.724 57.559 58.200 0.139 0.000 0.856 115 S CB 1.162 64.461 63.200 0.165 0.000 1.212 115 S HN 0.333 nan 8.310 nan 0.000 0.516 116 D N -0.034 120.226 120.400 -0.233 0.000 2.264 116 D HA 0.080 4.690 4.640 -0.049 0.000 0.208 116 D C 0.686 176.616 176.300 -0.616 0.000 0.966 116 D CA 1.426 55.103 54.000 -0.538 0.000 0.864 116 D CB -0.257 39.978 40.800 -0.942 0.000 0.933 116 D HN 0.598 nan 8.370 nan 0.000 0.499 117 Y N -0.696 119.586 120.300 -0.031 0.000 2.467 117 Y HA 0.369 4.908 4.550 -0.018 0.000 0.250 117 Y C 0.615 176.488 175.900 -0.046 0.000 1.155 117 Y CA -0.222 57.839 58.100 -0.065 0.000 1.249 117 Y CB 0.801 39.230 38.460 -0.052 0.000 1.146 117 Y HN -0.208 nan 8.280 nan 0.000 0.524 118 I N 0.384 121.023 120.570 0.114 0.000 2.468 118 I HA 0.367 4.507 4.170 -0.049 0.000 0.284 118 I C -1.296 174.860 176.117 0.064 0.000 1.038 118 I CA -0.528 60.843 61.300 0.119 0.000 1.083 118 I CB 1.579 39.699 38.000 0.200 0.000 1.223 118 I HN 0.044 nan 8.210 nan 0.000 0.443 119 H N 6.903 125.875 119.070 -0.163 0.000 3.129 119 H HA 0.370 4.895 4.556 -0.051 0.000 0.342 119 H C -2.920 172.338 175.328 -0.116 0.000 1.092 119 H CA -0.923 54.915 56.048 -0.350 0.000 1.310 119 H CB 3.061 32.713 29.762 -0.183 0.000 1.932 119 H HN 0.223 nan 8.280 nan 0.000 0.507 120 P HA 0.106 nan 4.420 nan 0.000 0.277 120 P C -0.571 176.776 177.300 0.077 0.000 1.240 120 P CA -0.320 62.727 63.100 -0.089 0.000 0.798 120 P CB 1.760 33.333 31.700 -0.213 0.000 0.979 121 V N 2.712 122.572 119.914 -0.090 0.000 2.863 121 V HA 0.233 4.324 4.120 -0.049 0.000 0.307 121 V C -0.047 175.847 176.094 -0.333 0.000 1.061 121 V CA -0.450 61.505 62.300 -0.575 0.000 1.024 121 V CB 1.156 32.319 31.823 -1.100 0.000 1.049 121 V HN 0.687 nan 8.190 nan 0.000 0.471 122 C N 5.338 124.387 119.300 -0.418 0.000 2.534 122 C HA 0.448 4.878 4.460 -0.049 0.000 0.385 122 C C 0.217 175.151 174.990 -0.094 0.000 1.264 122 C CA -0.823 58.001 59.018 -0.323 0.000 2.342 122 C CB -0.252 27.026 27.740 -0.771 0.000 2.564 122 C HN 0.704 nan 8.230 nan 0.000 0.603 123 L N 4.434 125.698 121.223 0.067 0.000 2.309 123 L HA 0.403 4.713 4.340 -0.049 0.000 0.282 123 L C -1.929 175.148 176.870 0.346 0.000 1.036 123 L CA -1.410 53.548 54.840 0.196 0.000 0.806 123 L CB 1.227 43.371 42.059 0.141 0.000 1.220 123 L HN 0.445 nan 8.230 nan 0.000 0.429 124 P HA 0.067 nan 4.420 nan 0.000 0.271 124 P C -1.177 176.211 177.300 0.147 0.000 1.216 124 P CA -0.351 62.848 63.100 0.166 0.000 0.776 124 P CB 0.690 32.420 31.700 0.050 0.000 0.881 125 D N 2.333 122.712 120.400 -0.033 0.000 2.354 125 D HA 0.066 4.677 4.640 -0.049 0.000 0.247 125 D C 1.015 177.089 176.300 -0.377 0.000 1.138 125 D CA -0.683 53.297 54.000 -0.034 0.000 0.958 125 D CB 1.445 42.220 40.800 -0.041 0.000 1.144 125 D HN 0.317 nan 8.370 nan 0.000 0.458 126 R N 0.100 120.370 120.500 -0.383 0.000 2.159 126 R HA -0.194 4.116 4.340 -0.049 0.000 0.237 126 R C 1.244 177.216 176.300 -0.547 0.000 1.131 126 R CA 1.600 57.191 56.100 -0.849 0.000 0.982 126 R CB 0.072 30.244 30.300 -0.213 0.000 0.868 126 R HN 0.419 nan 8.270 nan 0.000 0.453 127 E N -0.171 119.834 120.200 -0.324 0.000 2.086 127 E HA 0.010 4.330 4.350 -0.049 0.000 0.190 127 E C 0.140 176.568 176.600 -0.287 0.000 0.975 127 E CA 0.968 57.220 56.400 -0.247 0.000 0.813 127 E CB 0.037 29.642 29.700 -0.159 0.000 0.768 127 E HN 0.121 nan 8.360 nan 0.000 0.457 128 T N 1.607 115.952 114.554 -0.348 0.000 2.831 128 T HA 0.103 4.424 4.350 -0.049 0.000 0.291 128 T C 0.906 175.377 174.700 -0.382 0.000 0.981 128 T CA 0.645 62.496 62.100 -0.416 0.000 1.174 128 T CB 0.109 68.558 68.868 -0.699 0.000 0.929 128 T HN 0.220 nan 8.240 nan 0.000 0.532 129 L N 1.514 122.633 121.223 -0.172 0.000 2.013 129 L HA -0.137 4.174 4.340 -0.049 0.000 0.488 129 L C 0.583 177.315 176.870 -0.230 0.000 0.731 129 L CA 0.359 55.151 54.840 -0.080 0.000 2.934 129 L CB -0.878 41.130 42.059 -0.084 0.000 0.872 129 L HN 0.513 nan 8.230 nan 0.000 0.691 130 L N 2.850 123.882 121.223 -0.318 0.000 2.391 130 L HA 0.180 4.491 4.340 -0.049 0.000 0.249 130 L C 0.239 176.859 176.870 -0.416 0.000 1.308 130 L CA 0.617 55.215 54.840 -0.404 0.000 1.209 130 L CB 0.051 41.855 42.059 -0.424 0.000 1.401 130 L HN 0.198 nan 8.230 nan 0.000 0.416 131 Q N 1.467 120.950 119.800 -0.528 0.000 2.356 131 Q HA 0.545 4.855 4.340 -0.049 0.000 0.270 131 Q C -0.267 175.510 176.000 -0.372 0.000 1.058 131 Q CA -0.842 54.620 55.803 -0.569 0.000 0.802 131 Q CB 2.803 30.923 28.738 -1.031 0.000 1.303 131 Q HN 0.525 nan 8.270 nan 0.000 0.444 132 A N 0.935 123.617 122.820 -0.230 0.000 2.567 132 A HA 0.379 4.670 4.320 -0.049 0.000 0.240 132 A C 1.235 178.800 177.584 -0.032 0.000 1.053 132 A CA 1.331 53.292 52.037 -0.126 0.000 0.755 132 A CB -0.602 18.337 19.000 -0.102 0.000 0.978 132 A HN 1.080 nan 8.150 nan 0.000 0.507 133 G N 0.903 109.717 108.800 0.022 0.000 2.284 133 G HA2 -0.235 3.696 3.960 -0.049 0.000 0.230 133 G HA3 -0.235 3.696 3.960 -0.049 0.000 0.230 133 G C 0.148 175.174 174.900 0.209 0.000 1.021 133 G CA 0.315 45.478 45.100 0.105 0.000 0.619 133 G HN 0.810 nan 8.290 nan 0.000 0.510 134 Y N 2.157 122.421 120.300 -0.059 0.000 2.511 134 Y HA 0.500 5.020 4.550 -0.049 0.000 0.332 134 Y C 1.221 177.102 175.900 -0.032 0.000 1.177 134 Y CA -0.295 57.772 58.100 -0.055 0.000 1.422 134 Y CB 0.551 38.962 38.460 -0.081 0.000 1.271 134 Y HN 0.161 nan 8.280 nan 0.000 0.550 135 K N 1.809 122.249 120.400 0.066 0.000 2.130 135 K HA 0.632 4.923 4.320 -0.049 0.000 0.268 135 K C 0.360 176.942 176.600 -0.030 0.000 0.983 135 K CA -0.549 55.754 56.287 0.027 0.000 0.893 135 K CB 1.416 33.911 32.500 -0.009 0.000 1.066 135 K HN 0.848 nan 8.250 nan 0.000 0.450 136 G N 1.084 109.784 108.800 -0.166 0.000 2.932 136 G HA2 0.515 4.446 3.960 -0.049 0.000 0.283 136 G HA3 0.515 4.446 3.960 -0.049 0.000 0.283 136 G C -1.287 173.212 174.900 -0.669 0.000 1.336 136 G CA -0.627 44.033 45.100 -0.733 0.000 1.056 136 G HN 0.516 nan 8.290 nan 0.000 0.522 137 R N -0.623 119.478 120.500 -0.665 0.000 2.561 137 R HA 0.606 4.916 4.340 -0.049 0.000 0.297 137 R C -1.577 174.558 176.300 -0.275 0.000 0.969 137 R CA -0.417 55.506 56.100 -0.295 0.000 0.879 137 R CB 2.031 32.307 30.300 -0.041 0.000 1.178 137 R HN 0.322 nan 8.270 nan 0.000 0.445 138 V N 3.079 122.930 119.914 -0.105 0.000 2.628 138 V HA 0.554 4.645 4.120 -0.049 0.000 0.306 138 V C -0.270 175.832 176.094 0.014 0.000 1.045 138 V CA -0.648 61.675 62.300 0.039 0.000 0.905 138 V CB 2.008 33.950 31.823 0.198 0.000 0.997 138 V HN 0.998 nan 8.190 nan 0.000 0.436 139 T N 0.355 114.914 114.554 0.008 0.000 2.906 139 T HA 0.958 5.279 4.350 -0.049 0.000 0.295 139 T C -0.186 174.432 174.700 -0.137 0.000 1.061 139 T CA -0.359 61.679 62.100 -0.104 0.000 1.000 139 T CB 2.128 70.895 68.868 -0.169 0.000 1.103 139 T HN 1.422 nan 8.240 nan 0.000 0.486 140 G N -0.206 108.428 108.800 -0.276 0.000 2.328 140 G HA2 0.407 4.337 3.960 -0.049 0.000 0.295 140 G HA3 0.407 4.337 3.960 -0.049 0.000 0.295 140 G C -1.324 173.392 174.900 -0.307 0.000 1.413 140 G CA -0.872 44.064 45.100 -0.272 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.546 141 W N 1.243 122.569 121.300 0.043 0.000 3.067 141 W HA 0.393 5.025 4.660 -0.047 0.000 0.417 141 W C 1.047 177.591 176.519 0.041 0.000 1.029 141 W CA -0.181 57.181 57.345 0.028 0.000 1.992 141 W CB 0.722 30.198 29.460 0.027 0.000 1.122 141 W HN 0.794 nan 8.180 nan 0.000 0.681 142 G N 1.404 110.325 108.800 0.202 0.000 2.611 142 G HA2 0.011 3.942 3.960 -0.049 0.000 0.273 142 G HA3 0.011 3.942 3.960 -0.049 0.000 0.273 142 G C 0.338 175.309 174.900 0.118 0.000 1.305 142 G CA -0.527 44.667 45.100 0.156 0.000 1.010 142 G HN -0.084 nan 8.290 nan 0.000 0.509 143 N N -0.672 118.087 118.700 0.098 0.000 2.345 143 N HA -0.029 4.681 4.740 -0.049 0.000 0.243 143 N C 1.306 176.857 175.510 0.067 0.000 1.246 143 N CA -0.017 53.079 53.050 0.077 0.000 0.863 143 N CB 0.989 39.516 38.487 0.067 0.000 1.096 143 N HN 0.331 nan 8.380 nan 0.000 0.446 144 L N 0.258 121.515 121.223 0.057 0.000 2.509 144 L HA 0.075 4.386 4.340 -0.049 0.000 0.222 144 L C 0.492 177.388 176.870 0.043 0.000 1.123 144 L CA 0.791 55.660 54.840 0.048 0.000 0.856 144 L CB -0.132 41.952 42.059 0.042 0.000 0.985 144 L HN 0.468 nan 8.230 nan 0.000 0.456 145 K N -0.626 119.800 120.400 0.044 0.000 2.555 145 K HA 0.339 4.629 4.320 -0.049 0.000 0.279 145 K C -0.854 175.771 176.600 0.041 0.000 0.986 145 K CA -0.863 55.447 56.287 0.039 0.000 0.880 145 K CB 1.930 34.450 32.500 0.032 0.000 1.474 145 K HN -0.214 nan 8.250 nan 0.000 0.433 151 Q N 1.507 121.337 119.800 0.050 0.000 2.377 151 Q HA 0.531 4.842 4.340 -0.049 0.000 0.271 151 Q C -2.803 173.236 176.000 0.065 0.000 1.077 151 Q CA -1.846 53.998 55.803 0.067 0.000 0.820 151 Q CB 2.889 31.668 28.738 0.069 0.000 1.347 151 Q HN 0.389 nan 8.270 nan 0.000 0.444 152 P HA 0.075 nan 4.420 nan 0.000 0.277 152 P C 0.273 177.620 177.300 0.079 0.000 1.240 152 P CA -0.205 62.940 63.100 0.074 0.000 0.798 152 P CB 1.444 33.196 31.700 0.086 0.000 0.979 153 S N 0.811 116.538 115.700 0.045 0.000 2.436 153 S HA 0.060 4.500 4.470 -0.049 0.000 0.228 153 S C 0.859 175.473 174.600 0.023 0.000 1.014 153 S CA 0.730 58.948 58.200 0.030 0.000 0.950 153 S CB -0.450 62.758 63.200 0.013 0.000 0.784 153 S HN 0.464 nan 8.310 nan 0.000 0.504 154 V N -1.218 118.694 119.914 -0.004 0.000 3.181 154 V HA 0.659 4.750 4.120 -0.049 0.000 0.308 154 V C -0.421 175.615 176.094 -0.096 0.000 1.214 154 V CA -1.541 60.683 62.300 -0.127 0.000 1.053 154 V CB 1.045 32.552 31.823 -0.526 0.000 1.069 154 V HN 0.148 nan 8.190 nan 0.000 0.441 155 L N 2.500 123.577 121.223 -0.244 0.000 2.593 155 L HA 0.239 4.550 4.340 -0.049 0.000 0.287 155 L C 0.234 176.908 176.870 -0.327 0.000 1.243 155 L CA 1.284 55.790 54.840 -0.557 0.000 0.890 155 L CB -0.165 41.566 42.059 -0.547 0.000 1.134 155 L HN 0.845 nan 8.230 nan 0.000 0.502 156 Q N 3.976 123.591 119.800 -0.309 0.000 2.257 156 Q HA 0.696 5.006 4.340 -0.049 0.000 0.262 156 Q C -0.934 174.979 176.000 -0.144 0.000 0.997 156 Q CA -0.624 55.086 55.803 -0.155 0.000 0.873 156 Q CB 2.238 30.926 28.738 -0.082 0.000 1.312 156 Q HN 0.582 nan 8.270 nan 0.000 0.450 157 V N -1.776 118.089 119.914 -0.082 0.000 2.876 157 V HA 0.900 4.991 4.120 -0.049 0.000 0.312 157 V C -0.791 175.294 176.094 -0.015 0.000 1.085 157 V CA -0.847 61.415 62.300 -0.064 0.000 0.945 157 V CB 2.075 33.853 31.823 -0.075 0.000 1.017 157 V HN 0.466 nan 8.190 nan 0.000 0.428 158 V N 2.742 122.657 119.914 0.002 0.000 2.851 158 V HA 0.627 4.718 4.120 -0.049 0.000 0.307 158 V C -1.374 174.738 176.094 0.030 0.000 1.129 158 V CA -0.417 61.907 62.300 0.041 0.000 0.932 158 V CB 2.396 34.263 31.823 0.074 0.000 1.024 158 V HN 1.080 nan 8.190 nan 0.000 0.426 159 N N 5.890 124.622 118.700 0.053 0.000 2.438 159 N HA 0.736 5.446 4.740 -0.049 0.000 0.282 159 N C -1.172 174.365 175.510 0.044 0.000 1.037 159 N CA -0.157 52.908 53.050 0.024 0.000 0.942 159 N CB 1.800 40.316 38.487 0.048 0.000 1.136 159 N HN 0.602 nan 8.380 nan 0.000 0.481 160 L N 2.605 123.808 121.223 -0.034 0.000 2.455 160 L HA 0.531 4.841 4.340 -0.049 0.000 0.264 160 L C -2.470 174.350 176.870 -0.084 0.000 0.968 160 L CA -1.852 52.922 54.840 -0.109 0.000 0.827 160 L CB 3.229 45.309 42.059 0.035 0.000 1.317 160 L HN 0.272 nan 8.230 nan 0.000 0.407 161 P HA 0.285 nan 4.420 nan 0.000 0.284 161 P C -0.436 176.845 177.300 -0.031 0.000 1.253 161 P CA -0.315 62.726 63.100 -0.098 0.000 0.800 161 P CB 1.217 32.817 31.700 -0.167 0.000 0.961 162 I N 2.002 122.582 120.570 0.017 0.000 2.692 162 I HA 0.046 4.187 4.170 -0.049 0.000 0.284 162 I C 0.666 176.712 176.117 -0.118 0.000 1.159 162 I CA 0.045 61.304 61.300 -0.068 0.000 1.423 162 I CB 0.470 38.372 38.000 -0.163 0.000 1.380 162 I HN 0.056 nan 8.210 nan 0.000 0.580 163 V N 5.551 125.359 119.914 -0.178 0.000 2.630 163 V HA 0.190 4.281 4.120 -0.049 0.000 0.305 163 V C -0.068 175.898 176.094 -0.212 0.000 1.046 163 V CA -0.845 61.299 62.300 -0.260 0.000 0.934 163 V CB 1.789 33.290 31.823 -0.536 0.000 1.003 163 V HN 0.652 nan 8.190 nan 0.000 0.451 164 E N 1.944 122.039 120.200 -0.176 0.000 2.442 164 E HA 0.063 4.383 4.350 -0.049 0.000 0.262 164 E C 1.068 177.604 176.600 -0.107 0.000 1.004 164 E CA 0.177 56.506 56.400 -0.119 0.000 0.928 164 E CB 0.380 30.029 29.700 -0.085 0.000 0.937 164 E HN 0.498 nan 8.360 nan 0.000 0.446 165 R N 3.977 124.444 120.500 -0.056 0.000 2.091 165 R HA -0.132 4.178 4.340 -0.049 0.000 0.238 165 R C -0.846 175.458 176.300 0.007 0.000 1.136 165 R CA 1.561 57.656 56.100 -0.008 0.000 0.959 165 R CB -0.804 29.509 30.300 0.022 0.000 0.856 165 R HN 0.458 nan 8.270 nan 0.000 0.437 166 P HA -0.113 nan 4.420 nan 0.000 0.218 166 P C 1.097 178.407 177.300 0.015 0.000 1.149 166 P CA 0.982 64.091 63.100 0.016 0.000 0.817 166 P CB 0.114 31.818 31.700 0.008 0.000 0.785 167 V N -0.878 119.017 119.914 -0.032 0.000 2.379 167 V HA -0.233 3.858 4.120 -0.049 0.000 0.245 167 V C 2.481 178.545 176.094 -0.050 0.000 1.044 167 V CA 1.761 64.030 62.300 -0.052 0.000 1.036 167 V CB -1.395 30.344 31.823 -0.140 0.000 0.664 167 V HN 0.201 nan 8.190 nan 0.000 0.453 168 c N 0.023 118.561 118.600 -0.103 0.000 2.413 168 c HA -0.179 4.361 4.570 -0.049 0.000 0.276 168 c C 2.750 177.005 174.090 0.275 0.000 1.236 168 c CA 1.061 57.400 56.329 0.017 0.000 1.735 168 c CB -0.998 41.490 42.510 -0.036 0.000 2.031 168 c HN 0.524 nan 8.230 nan 0.000 0.474 169 K N 0.398 120.915 120.400 0.195 0.000 2.097 169 K HA -0.122 4.168 4.320 -0.049 0.000 0.205 169 K C 1.228 177.927 176.600 0.164 0.000 1.050 169 K CA 1.325 57.726 56.287 0.190 0.000 0.938 169 K CB -0.246 32.328 32.500 0.125 0.000 0.718 169 K HN 0.440 nan 8.250 nan 0.000 0.442 170 D N -0.095 120.389 120.400 0.140 0.000 2.355 170 D HA -0.049 4.562 4.640 -0.049 0.000 0.218 170 D C 1.476 177.871 176.300 0.158 0.000 1.004 170 D CA 0.639 54.712 54.000 0.123 0.000 0.880 170 D CB 0.237 41.094 40.800 0.095 0.000 0.911 170 D HN 0.148 nan 8.370 nan 0.000 0.528 171 S N -1.728 114.111 115.700 0.231 0.000 2.575 171 S HA 0.101 4.541 4.470 -0.049 0.000 0.215 171 S C 0.851 175.596 174.600 0.241 0.000 0.966 171 S CA -0.227 58.137 58.200 0.273 0.000 0.911 171 S CB 0.588 64.062 63.200 0.456 0.000 0.780 171 S HN 0.046 nan 8.310 nan 0.000 0.514 172 T N 0.160 114.844 114.554 0.216 0.000 2.843 172 T HA 0.497 4.817 4.350 -0.049 0.000 0.302 172 T C -0.213 174.546 174.700 0.098 0.000 1.232 172 T CA -0.811 61.395 62.100 0.177 0.000 1.009 172 T CB 1.615 70.629 68.868 0.243 0.000 1.254 172 T HN 0.145 nan 8.240 nan 0.000 0.504 173 R N 1.115 121.642 120.500 0.046 0.000 2.312 173 R HA 0.320 4.630 4.340 -0.049 0.000 0.205 173 R C 0.539 176.808 176.300 -0.053 0.000 0.904 173 R CA -0.181 55.919 56.100 0.000 0.000 1.052 173 R CB 0.186 30.479 30.300 -0.012 0.000 1.014 173 R HN 0.447 nan 8.270 nan 0.000 0.503 174 I N 2.033 122.548 120.570 -0.090 0.000 2.634 174 I HA 0.028 4.169 4.170 -0.049 0.000 0.284 174 I C 0.786 176.821 176.117 -0.137 0.000 1.124 174 I CA -0.160 61.005 61.300 -0.225 0.000 1.417 174 I CB 0.530 38.202 38.000 -0.547 0.000 1.396 174 I HN 0.027 nan 8.210 nan 0.000 0.571 175 R N 5.896 126.305 120.500 -0.152 0.000 2.288 175 R HA 0.219 4.530 4.340 -0.049 0.000 0.330 175 R C -0.576 175.698 176.300 -0.043 0.000 1.069 175 R CA -0.589 55.464 56.100 -0.077 0.000 0.941 175 R CB 0.256 30.505 30.300 -0.084 0.000 0.998 175 R HN 0.340 nan 8.270 nan 0.000 0.452 176 I N 4.139 124.735 120.570 0.045 0.000 2.519 176 I HA 0.097 4.238 4.170 -0.049 0.000 0.287 176 I C 1.082 177.265 176.117 0.110 0.000 1.047 176 I CA 0.076 61.459 61.300 0.138 0.000 1.381 176 I CB 1.011 39.157 38.000 0.243 0.000 1.417 176 I HN 0.709 nan 8.210 nan 0.000 0.540 177 T N 0.318 114.950 114.554 0.130 0.000 2.940 177 T HA 0.373 4.693 4.350 -0.049 0.000 0.288 177 T C 0.567 175.335 174.700 0.112 0.000 1.045 177 T CA -0.667 61.484 62.100 0.085 0.000 1.018 177 T CB 1.678 70.573 68.868 0.044 0.000 1.151 177 T HN 0.418 nan 8.240 nan 0.000 0.529 178 D N 0.458 120.896 120.400 0.063 0.000 2.351 178 D HA -0.030 4.581 4.640 -0.049 0.000 0.216 178 D C 1.055 177.376 176.300 0.034 0.000 0.968 178 D CA 0.689 54.717 54.000 0.048 0.000 0.899 178 D CB -0.114 40.682 40.800 -0.006 0.000 0.907 178 D HN 0.477 nan 8.370 nan 0.000 0.514 179 N N -0.071 118.662 118.700 0.055 0.000 2.314 179 N HA 0.079 4.789 4.740 -0.049 0.000 0.200 179 N C 0.157 175.798 175.510 0.217 0.000 1.135 179 N CA 0.219 53.316 53.050 0.078 0.000 0.835 179 N CB 0.493 38.990 38.487 0.017 0.000 0.989 179 N HN 0.288 nan 8.380 nan 0.000 0.478 180 M N 0.092 119.855 119.600 0.272 0.000 2.644 180 M HA 0.494 4.945 4.480 -0.049 0.000 0.304 180 M C -1.026 175.483 176.300 0.348 0.000 1.215 180 M CA -1.082 54.390 55.300 0.288 0.000 0.871 180 M CB 2.407 35.223 32.600 0.360 0.000 1.740 180 M HN -0.066 nan 8.290 nan 0.000 0.464 181 F N -0.138 119.886 119.950 0.124 0.000 2.643 181 F HA 0.900 5.398 4.527 -0.050 0.000 0.314 181 F C -0.995 174.659 175.800 -0.244 0.000 1.096 181 F CA -1.490 56.476 58.000 -0.056 0.000 0.953 181 F CB 0.860 39.761 39.000 -0.165 0.000 1.345 181 F HN 0.853 nan 8.300 nan 0.000 0.468 182 c N 1.691 120.134 118.600 -0.263 0.000 2.667 182 c HA 1.028 5.568 4.570 -0.049 0.000 0.323 182 c C -0.602 173.353 174.090 -0.226 0.000 1.214 182 c CA -0.082 55.868 56.329 -0.632 0.000 1.721 182 c CB 0.815 42.462 42.510 -1.437 0.000 2.275 182 c HN 1.594 nan 8.230 nan 0.000 0.491 183 A N 1.412 124.166 122.820 -0.109 0.000 2.488 183 A HA 0.730 5.020 4.320 -0.049 0.000 0.298 183 A C -1.534 176.128 177.584 0.130 0.000 1.044 183 A CA -0.427 51.614 52.037 0.007 0.000 0.693 183 A CB 0.620 19.625 19.000 0.009 0.000 1.272 183 A HN 0.896 nan 8.150 nan 0.000 0.402 184 Y N 1.340 121.757 120.300 0.195 0.000 2.301 184 Y HA 0.270 4.790 4.550 -0.050 0.000 0.328 184 Y C 1.599 177.618 175.900 0.199 0.000 1.242 184 Y CA -0.014 58.190 58.100 0.174 0.000 1.323 184 Y CB 1.116 39.633 38.460 0.095 0.000 1.266 184 Y HN 0.726 nan 8.280 nan 0.000 0.527 185 K N 1.277 121.907 120.400 0.383 0.000 2.432 185 K HA -0.006 4.284 4.320 -0.049 0.000 0.196 185 K C -0.011 176.686 176.600 0.163 0.000 1.038 185 K CA 0.205 56.657 56.287 0.274 0.000 0.986 185 K CB -0.051 32.599 32.500 0.250 0.000 0.782 185 K HN 0.572 nan 8.250 nan 0.000 0.485 186 K N 1.550 121.749 120.400 -0.335 0.000 4.127 186 K HA -0.259 4.032 4.320 -0.049 0.000 0.554 186 K C 0.239 176.653 176.600 -0.311 0.000 2.533 186 K CA 1.396 57.387 56.287 -0.494 0.000 1.971 186 K CB -0.216 31.639 32.500 -1.074 0.000 1.601 186 K HN 0.464 nan 8.250 nan 0.000 0.443 187 R N -0.557 119.895 120.500 -0.080 0.000 3.176 187 R HA 0.805 5.115 4.340 -0.049 0.000 0.247 187 R C -0.116 176.325 176.300 0.235 0.000 1.382 187 R CA -0.653 55.535 56.100 0.146 0.000 1.040 187 R CB 1.397 31.740 30.300 0.072 0.000 1.426 187 R HN 0.977 nan 8.270 nan 0.000 0.485 188 G N 0.137 109.048 108.800 0.184 0.000 2.348 188 G HA2 0.289 4.219 3.960 -0.049 0.000 0.606 188 G HA3 0.289 4.219 3.960 -0.049 0.000 0.606 188 G C -2.081 172.906 174.900 0.144 0.000 1.466 188 G CA -0.175 45.019 45.100 0.156 0.000 0.950 188 G HN 0.761 nan 8.290 nan 0.000 0.657 189 D N -0.720 119.752 120.400 0.119 0.000 2.694 189 D HA 0.741 5.352 4.640 -0.049 0.000 0.260 189 D C 0.368 176.739 176.300 0.118 0.000 1.250 189 D CA 0.664 54.737 54.000 0.121 0.000 0.763 189 D CB 1.563 42.412 40.800 0.081 0.000 1.311 189 D HN 1.254 nan 8.370 nan 0.000 0.420 190 A N 0.214 123.114 122.820 0.134 0.000 2.280 190 A HA 0.699 4.989 4.320 -0.049 0.000 0.268 190 A C 0.055 177.684 177.584 0.074 0.000 1.111 190 A CA -0.107 51.996 52.037 0.111 0.000 0.814 190 A CB 0.558 19.631 19.000 0.121 0.000 1.093 190 A HN 0.689 nan 8.150 nan 0.000 0.498 191 c N -2.580 116.067 118.600 0.079 0.000 3.336 191 c HA 0.675 5.215 4.570 -0.049 0.000 0.339 191 c C 0.462 174.607 174.090 0.093 0.000 1.468 191 c CA 0.299 56.673 56.329 0.075 0.000 1.287 191 c CB 0.647 43.200 42.510 0.071 0.000 1.682 191 c HN 1.443 nan 8.230 nan 0.000 0.451 192 E N 0.021 120.277 120.200 0.093 0.000 2.568 192 E HA 0.355 4.675 4.350 -0.049 0.000 0.262 192 E C 1.365 178.036 176.600 0.119 0.000 0.961 192 E CA 1.070 57.536 56.400 0.109 0.000 0.945 192 E CB -0.626 29.128 29.700 0.090 0.000 0.924 192 E HN 2.597 nan 8.360 nan 0.000 0.467 193 G N 1.750 110.633 108.800 0.139 0.000 2.241 193 G HA2 -0.268 3.662 3.960 -0.049 0.000 0.244 193 G HA3 -0.268 3.662 3.960 -0.049 0.000 0.244 193 G C 0.960 175.966 174.900 0.176 0.000 0.998 193 G CA 0.664 45.855 45.100 0.152 0.000 0.621 193 G HN 0.633 nan 8.290 nan 0.000 0.519 194 D N 1.155 121.648 120.400 0.156 0.000 2.333 194 D HA 0.188 4.798 4.640 -0.049 0.000 0.208 194 D C 1.414 177.809 176.300 0.158 0.000 0.984 194 D CA 0.785 54.875 54.000 0.150 0.000 0.873 194 D CB 0.010 40.884 40.800 0.124 0.000 0.935 194 D HN 0.393 nan 8.370 nan 0.000 0.521 195 S N -0.309 115.492 115.700 0.169 0.000 2.599 195 S HA 0.228 4.668 4.470 -0.049 0.000 0.303 195 S C 1.627 176.290 174.600 0.105 0.000 1.267 195 S CA 0.870 59.175 58.200 0.175 0.000 1.055 195 S CB 0.716 64.054 63.200 0.230 0.000 0.790 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.193 111.049 108.800 0.094 0.000 2.284 196 G HA2 -0.208 3.723 3.960 -0.049 0.000 0.247 196 G HA3 -0.208 3.723 3.960 -0.049 0.000 0.247 196 G C 0.456 175.449 174.900 0.155 0.000 1.012 196 G CA 0.064 45.216 45.100 0.087 0.000 0.618 196 G HN 1.167 nan 8.290 nan 0.000 0.521 197 G N 1.008 109.914 108.800 0.176 0.000 2.634 197 G HA2 0.589 4.520 3.960 -0.049 0.000 0.255 197 G HA3 0.589 4.520 3.960 -0.049 0.000 0.255 197 G C -2.040 172.999 174.900 0.231 0.000 1.205 197 G CA -0.181 45.034 45.100 0.191 0.000 0.884 197 G HN 0.400 nan 8.290 nan 0.000 0.549 198 P HA 0.299 nan 4.420 nan 0.000 0.286 198 P C -1.418 176.056 177.300 0.290 0.000 1.261 198 P CA -0.572 62.685 63.100 0.260 0.000 0.821 198 P CB 1.557 33.397 31.700 0.233 0.000 1.013 199 F N 4.825 124.868 119.950 0.155 0.000 2.361 199 F HA 0.398 4.895 4.527 -0.049 0.000 0.364 199 F C -0.524 175.347 175.800 0.118 0.000 1.120 199 F CA -0.583 57.464 58.000 0.078 0.000 1.102 199 F CB 0.684 39.630 39.000 -0.090 0.000 1.183 199 F HN 0.165 nan 8.300 nan 0.000 0.476 200 V N 4.536 124.410 119.914 -0.066 0.000 2.919 200 V HA 0.708 4.799 4.120 -0.049 0.000 0.316 200 V C -0.652 175.493 176.094 0.085 0.000 1.077 200 V CA -0.994 61.378 62.300 0.121 0.000 0.977 200 V CB 2.026 33.991 31.823 0.237 0.000 1.039 200 V HN 0.829 nan 8.190 nan 0.000 0.441 201 M N 2.526 122.233 119.600 0.178 0.000 2.518 201 M HA 0.544 4.994 4.480 -0.049 0.000 0.300 201 M C -0.790 175.430 176.300 -0.133 0.000 1.175 201 M CA -0.590 54.731 55.300 0.034 0.000 0.890 201 M CB 2.689 35.299 32.600 0.017 0.000 1.710 201 M HN 0.786 nan 8.290 nan 0.000 0.453 202 K N 1.307 121.376 120.400 -0.552 0.000 2.253 202 K HA 0.331 4.622 4.320 -0.049 0.000 0.277 202 K C 0.318 176.685 176.600 -0.390 0.000 1.053 202 K CA -0.150 55.606 56.287 -0.884 0.000 0.892 202 K CB 1.416 32.971 32.500 -1.575 0.000 1.102 202 K HN 0.764 nan 8.250 nan 0.000 0.469 203 S N 4.053 119.652 115.700 -0.169 0.000 2.159 203 S HA -0.206 4.235 4.470 -0.049 0.000 0.163 203 S C 0.887 175.405 174.600 -0.137 0.000 1.394 203 S CA 1.496 59.639 58.200 -0.095 0.000 2.434 203 S CB -0.475 62.752 63.200 0.044 0.000 0.341 203 S HN 1.043 nan 8.310 nan 0.000 0.348 204 N N 0.535 119.231 118.700 -0.008 0.000 2.178 204 N HA -0.397 4.313 4.740 -0.049 0.000 0.229 204 N C -0.171 175.333 175.510 -0.010 0.000 1.390 204 N CA 1.304 54.360 53.050 0.010 0.000 0.820 204 N CB -1.931 36.587 38.487 0.051 0.000 1.303 204 N HN 0.763 nan 8.380 nan 0.000 0.628 205 N N -1.476 117.193 118.700 -0.051 0.000 2.747 205 N HA -0.192 4.518 4.740 -0.049 0.000 0.249 205 N C -0.943 174.493 175.510 -0.123 0.000 1.107 205 N CA 1.019 54.004 53.050 -0.107 0.000 0.707 205 N CB -0.661 37.788 38.487 -0.064 0.000 1.054 205 N HN 0.534 nan 8.380 nan 0.000 0.555 206 R N -0.426 120.011 120.500 -0.104 0.000 2.664 206 R HA 0.386 4.697 4.340 -0.049 0.000 0.286 206 R C -0.677 175.466 176.300 -0.261 0.000 0.967 206 R CA -0.624 55.390 56.100 -0.144 0.000 0.933 206 R CB 0.889 31.071 30.300 -0.198 0.000 1.146 206 R HN 0.106 nan 8.270 nan 0.000 0.468 207 W N 1.899 123.056 121.300 -0.239 0.000 2.316 207 W HA 0.254 4.889 4.660 -0.043 0.000 0.311 207 W C -0.375 175.821 176.519 -0.537 0.000 1.217 207 W CA 0.120 57.302 57.345 -0.271 0.000 1.199 207 W CB 0.460 29.745 29.460 -0.292 0.000 1.202 207 W HN 0.404 nan 8.180 nan 0.000 0.528 208 Y N 1.215 121.504 120.300 -0.019 0.000 2.429 208 Y HA 0.223 4.744 4.550 -0.048 0.000 0.342 208 Y C 0.163 176.044 175.900 -0.030 0.000 1.004 208 Y CA -1.307 56.758 58.100 -0.060 0.000 1.075 208 Y CB 1.812 40.248 38.460 -0.041 0.000 1.214 208 Y HN 0.292 nan 8.280 nan 0.000 0.455 209 Q N 3.337 123.194 119.800 0.095 0.000 2.361 209 Q HA 0.200 4.511 4.340 -0.049 0.000 0.250 209 Q C 0.069 176.207 176.000 0.230 0.000 1.023 209 Q CA -0.375 55.508 55.803 0.133 0.000 0.915 209 Q CB 0.618 29.402 28.738 0.078 0.000 1.238 209 Q HN 0.758 nan 8.270 nan 0.000 0.451 210 M N 1.791 121.565 119.600 0.291 0.000 2.435 210 M HA 0.262 4.713 4.480 -0.049 0.000 0.265 210 M C 0.749 177.276 176.300 0.377 0.000 1.104 210 M CA 0.536 55.988 55.300 0.253 0.000 1.140 210 M CB 0.049 32.736 32.600 0.146 0.000 1.372 210 M HN 0.559 nan 8.290 nan 0.000 0.456 211 G N 0.235 109.317 108.800 0.470 0.000 2.694 211 G HA2 0.730 4.660 3.960 -0.049 0.000 0.290 211 G HA3 0.730 4.660 3.960 -0.049 0.000 0.290 211 G C -1.484 173.621 174.900 0.343 0.000 1.386 211 G CA -0.620 44.719 45.100 0.398 0.000 0.872 211 G HN 0.129 nan 8.290 nan 0.000 0.475 212 I N 0.428 121.167 120.570 0.281 0.000 2.465 212 I HA 0.285 4.426 4.170 -0.049 0.000 0.291 212 I C 0.002 176.277 176.117 0.264 0.000 1.014 212 I CA -1.094 60.368 61.300 0.270 0.000 1.093 212 I CB 2.368 40.491 38.000 0.204 0.000 1.267 212 I HN 0.124 nan 8.210 nan 0.000 0.431 213 V N 4.935 125.013 119.914 0.273 0.000 2.493 213 V HA -0.029 4.061 4.120 -0.049 0.000 0.292 213 V C 0.873 177.010 176.094 0.071 0.000 1.016 213 V CA 0.825 63.180 62.300 0.092 0.000 1.097 213 V CB 0.804 32.719 31.823 0.153 0.000 0.947 213 V HN 0.987 nan 8.190 nan 0.000 0.479 214 S N 5.259 120.917 115.700 -0.071 0.000 2.979 214 S HA 0.324 4.764 4.470 -0.049 0.000 0.243 214 S C -0.054 174.670 174.600 0.207 0.000 1.036 214 S CA -0.021 58.286 58.200 0.178 0.000 0.846 214 S CB 0.521 63.833 63.200 0.187 0.000 0.806 214 S HN 0.871 nan 8.310 nan 0.000 0.568 215 W N -0.238 121.005 121.300 -0.095 0.000 2.989 215 W HA 0.620 5.251 4.660 -0.050 0.000 0.344 215 W C -0.620 175.884 176.519 -0.025 0.000 1.233 215 W CA -0.578 56.709 57.345 -0.097 0.000 1.187 215 W CB 0.332 29.709 29.460 -0.140 0.000 1.443 215 W HN 0.473 nan 8.180 nan 0.000 0.573 216 G N 0.191 109.170 108.800 0.297 0.000 2.506 216 G HA2 0.419 4.349 3.960 -0.049 0.000 0.292 216 G HA3 0.419 4.349 3.960 -0.049 0.000 0.292 216 G C -2.253 172.810 174.900 0.271 0.000 1.425 216 G CA -0.771 44.434 45.100 0.175 0.000 0.788 216 G HN 0.762 nan 8.290 nan 0.000 0.490 220 c N 0.701 119.324 118.600 0.039 0.000 3.074 220 c HA 0.782 5.322 4.570 -0.049 0.000 0.224 220 c C 0.174 174.282 174.090 0.029 0.000 1.988 220 c CA -0.532 55.820 56.329 0.038 0.000 1.470 220 c CB -1.431 41.107 42.510 0.046 0.000 2.762 220 c HN 0.580 nan 8.230 nan 0.000 0.502 221 R N 0.249 120.740 120.500 -0.015 0.000 3.513 221 R HA 0.115 4.426 4.340 -0.049 0.000 0.243 221 R C -2.096 174.164 176.300 -0.068 0.000 1.033 221 R CA -0.697 55.387 56.100 -0.026 0.000 1.083 221 R CB 0.694 30.985 30.300 -0.015 0.000 1.246 221 R HN 0.160 nan 8.270 nan 0.000 0.526 222 D N 0.673 121.045 120.400 -0.047 0.000 2.533 222 D HA 0.184 4.795 4.640 -0.049 0.000 0.236 222 D C 1.423 177.667 176.300 -0.092 0.000 1.137 222 D CA 2.468 56.433 54.000 -0.059 0.000 0.867 222 D CB 0.641 41.429 40.800 -0.020 0.000 1.170 222 D HN 0.747 nan 8.370 nan 0.000 0.474 223 G N 1.621 110.327 108.800 -0.155 0.000 2.189 223 G HA2 -0.274 3.657 3.960 -0.049 0.000 0.267 223 G HA3 -0.274 3.657 3.960 -0.049 0.000 0.267 223 G C 0.323 175.060 174.900 -0.271 0.000 0.975 223 G CA 0.368 45.376 45.100 -0.154 0.000 0.644 223 G HN 0.425 nan 8.290 nan 0.000 0.537 224 K N -0.523 119.656 120.400 -0.369 0.000 2.166 224 K HA 0.759 5.050 4.320 -0.049 0.000 0.245 224 K C -0.702 175.497 176.600 -0.668 0.000 0.967 224 K CA -0.682 55.425 56.287 -0.299 0.000 0.863 224 K CB 1.402 33.864 32.500 -0.063 0.000 1.107 224 K HN 0.232 nan 8.250 nan 0.000 0.436 225 Y N -1.401 118.922 120.300 0.038 0.000 2.545 225 Y HA 0.429 4.949 4.550 -0.050 0.000 0.348 225 Y C 0.840 176.636 175.900 -0.173 0.000 1.002 225 Y CA -1.155 56.887 58.100 -0.096 0.000 1.039 225 Y CB 2.025 40.335 38.460 -0.250 0.000 1.271 225 Y HN 0.695 nan 8.280 nan 0.000 0.467 226 G N 1.171 109.942 108.800 -0.047 0.000 2.415 226 G HA2 0.453 4.383 3.960 -0.049 0.000 0.269 226 G HA3 0.453 4.383 3.960 -0.049 0.000 0.269 226 G C -1.472 173.047 174.900 -0.635 0.000 1.209 226 G CA -0.132 44.818 45.100 -0.249 0.000 0.835 226 G HN 0.338 nan 8.290 nan 0.000 0.534 227 F N 0.320 119.675 119.950 -0.991 0.000 2.469 227 F HA 0.551 5.048 4.527 -0.050 0.000 0.332 227 F C -0.491 174.613 175.800 -1.160 0.000 1.103 227 F CA -0.432 56.915 58.000 -1.088 0.000 0.979 227 F CB 2.129 40.037 39.000 -1.820 0.000 1.137 227 F HN 0.332 nan 8.300 nan 0.000 0.463 228 Y N 0.092 120.023 120.300 -0.615 0.000 2.425 228 Y HA 0.390 4.910 4.550 -0.051 0.000 0.344 228 Y C 0.179 175.817 175.900 -0.437 0.000 0.969 228 Y CA -1.399 56.320 58.100 -0.635 0.000 1.052 228 Y CB 1.666 39.379 38.460 -1.244 0.000 1.215 228 Y HN 0.424 nan 8.280 nan 0.000 0.451 229 T N 2.848 117.404 114.554 0.004 0.000 2.902 229 T HA -0.063 4.257 4.350 -0.049 0.000 0.301 229 T C -0.211 174.615 174.700 0.210 0.000 1.012 229 T CA 0.069 62.245 62.100 0.126 0.000 1.151 229 T CB -0.177 68.786 68.868 0.158 0.000 0.946 229 T HN 0.458 nan 8.240 nan 0.000 0.542 230 H N 4.215 123.401 119.070 0.193 0.000 3.004 230 H HA 0.199 4.726 4.556 -0.049 0.000 0.267 230 H C 0.923 176.402 175.328 0.251 0.000 1.165 230 H CA -0.646 55.598 56.048 0.327 0.000 1.450 230 H CB 0.066 30.014 29.762 0.310 0.000 1.488 230 H HN 0.384 nan 8.280 nan 0.000 0.478 231 V N 6.058 126.233 119.914 0.435 0.000 2.343 231 V HA -0.270 3.821 4.120 -0.049 0.000 0.247 231 V C 2.196 178.501 176.094 0.353 0.000 1.051 231 V CA 1.823 64.330 62.300 0.344 0.000 1.036 231 V CB -0.882 31.120 31.823 0.299 0.000 0.654 231 V HN 0.625 nan 8.190 nan 0.000 0.451 232 F N 1.394 121.547 119.950 0.339 0.000 2.171 232 F HA -0.151 4.346 4.527 -0.050 0.000 0.300 232 F C 2.529 178.441 175.800 0.186 0.000 1.090 232 F CA 1.544 59.692 58.000 0.246 0.000 1.293 232 F CB -0.293 38.844 39.000 0.228 0.000 1.013 232 F HN -0.018 nan 8.300 nan 0.000 0.486 233 R N 0.345 120.856 120.500 0.020 0.000 2.193 233 R HA -0.044 4.267 4.340 -0.049 0.000 0.229 233 R C 1.523 177.728 176.300 -0.158 0.000 1.110 233 R CA 1.061 57.015 56.100 -0.244 0.000 0.988 233 R CB -0.634 29.495 30.300 -0.286 0.000 0.871 233 R HN 0.388 nan 8.270 nan 0.000 0.458 234 L N 0.023 121.238 121.223 -0.014 0.000 2.910 234 L HA 0.196 4.506 4.340 -0.049 0.000 0.252 234 L C 1.996 178.969 176.870 0.171 0.000 1.195 234 L CA -0.135 54.775 54.840 0.117 0.000 1.003 234 L CB 0.164 42.326 42.059 0.171 0.000 1.328 234 L HN -0.064 nan 8.230 nan 0.000 0.540 235 K N 1.163 121.552 120.400 -0.019 0.000 2.097 235 K HA -0.181 4.110 4.320 -0.049 0.000 0.206 235 K C 1.668 178.263 176.600 -0.009 0.000 1.049 235 K CA 1.379 57.656 56.287 -0.017 0.000 0.933 235 K CB 0.274 32.689 32.500 -0.141 0.000 0.717 235 K HN 0.199 nan 8.250 nan 0.000 0.442 236 K N -0.342 120.045 120.400 -0.022 0.000 2.063 236 K HA -0.200 4.091 4.320 -0.049 0.000 0.208 236 K C 1.594 178.220 176.600 0.043 0.000 1.048 236 K CA 1.802 58.089 56.287 -0.001 0.000 0.928 236 K CB -0.483 32.022 32.500 0.007 0.000 0.713 236 K HN 0.313 nan 8.250 nan 0.000 0.442 237 W N 1.444 122.724 121.300 -0.034 0.000 2.358 237 W HA -0.074 4.555 4.660 -0.050 0.000 0.303 237 W C 1.483 177.953 176.519 -0.080 0.000 1.208 237 W CA 1.264 58.580 57.345 -0.049 0.000 1.274 237 W CB -0.164 29.294 29.460 -0.002 0.000 1.138 237 W HN -0.060 nan 8.180 nan 0.000 0.515 238 I N 0.426 120.933 120.570 -0.106 0.000 2.163 238 I HA -0.349 3.792 4.170 -0.049 0.000 0.243 238 I C 2.526 178.358 176.117 -0.475 0.000 1.085 238 I CA 1.811 62.877 61.300 -0.390 0.000 1.347 238 I CB -0.769 37.183 38.000 -0.080 0.000 1.044 238 I HN 0.038 nan 8.210 nan 0.000 0.408 239 Q N 1.509 121.139 119.800 -0.282 0.000 2.079 239 Q HA -0.230 4.080 4.340 -0.049 0.000 0.200 239 Q C 2.002 177.814 176.000 -0.314 0.000 0.974 239 Q CA 2.006 57.652 55.803 -0.262 0.000 0.840 239 Q CB -0.195 28.457 28.738 -0.142 0.000 0.898 239 Q HN 0.542 nan 8.270 nan 0.000 0.430 240 K N -1.281 118.936 120.400 -0.305 0.000 2.097 240 K HA -0.091 4.200 4.320 -0.049 0.000 0.206 240 K C 1.722 178.090 176.600 -0.386 0.000 1.049 240 K CA 1.744 57.861 56.287 -0.283 0.000 0.933 240 K CB -0.726 31.653 32.500 -0.203 0.000 0.717 240 K HN 0.062 nan 8.250 nan 0.000 0.442 241 V N 1.070 120.612 119.914 -0.620 0.000 2.307 241 V HA -0.165 3.925 4.120 -0.049 0.000 0.245 241 V C 2.349 178.096 176.094 -0.578 0.000 1.045 241 V CA 1.765 63.673 62.300 -0.653 0.000 1.024 241 V CB -0.379 30.759 31.823 -1.143 0.000 0.651 241 V HN 0.302 nan 8.190 nan 0.000 0.449 242 I N 0.066 120.182 120.570 -0.757 0.000 2.353 242 I HA -0.182 3.959 4.170 -0.049 0.000 0.248 242 I C 2.109 178.049 176.117 -0.295 0.000 1.119 242 I CA 1.366 62.236 61.300 -0.716 0.000 1.417 242 I CB -0.414 37.062 38.000 -0.872 0.000 1.078 242 I HN 0.263 nan 8.210 nan 0.000 0.421 243 D N 0.115 120.351 120.400 -0.273 0.000 2.218 243 D HA -0.226 4.385 4.640 -0.049 0.000 0.204 243 D C 2.081 178.271 176.300 -0.184 0.000 0.976 243 D CA 1.004 54.897 54.000 -0.178 0.000 0.853 243 D CB -0.096 40.605 40.800 -0.164 0.000 0.939 243 D HN 0.457 nan 8.370 nan 0.000 0.481 244 Q N -0.972 118.662 119.800 -0.277 0.000 2.204 244 Q HA -0.011 4.299 4.340 -0.049 0.000 0.198 244 Q C 0.530 176.219 176.000 -0.518 0.000 0.946 244 Q CA 0.778 56.302 55.803 -0.466 0.000 0.859 244 Q CB 0.130 28.441 28.738 -0.712 0.000 0.946 244 Q HN 0.204 nan 8.270 nan 0.000 0.474 245 F N 0.402 120.336 119.950 -0.027 0.000 2.791 245 F HA 0.454 4.952 4.527 -0.049 0.000 0.308 245 F C 0.754 176.707 175.800 0.255 0.000 1.138 245 F CA -0.029 58.049 58.000 0.130 0.000 1.294 245 F CB 0.959 40.087 39.000 0.213 0.000 0.975 245 F HN 0.212 nan 8.300 nan 0.000 0.512 246 G N 0.000 108.972 108.800 0.286 0.000 5.446 246 G HA2 0.000 3.930 3.960 -0.049 0.000 0.244 246 G HA3 0.000 3.930 3.960 -0.049 0.000 0.244 246 G CA 0.000 45.287 45.100 0.312 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925