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 1ihs_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 ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.330 61.300 0.051 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 4.265 124.215 119.914 0.059 0.000 2.398 17 V HA 0.612 4.733 4.120 0.003 0.000 0.286 17 V C 0.954 177.083 176.094 0.057 0.000 1.026 17 V CA 0.587 62.919 62.300 0.053 0.000 0.868 17 V CB 1.199 33.054 31.823 0.054 0.000 0.982 17 V HN 1.065 nan 8.190 nan 0.000 0.443 18 E N 2.353 122.580 120.200 0.044 0.000 2.513 18 E HA -0.173 4.179 4.350 0.003 0.000 0.257 18 E C 0.655 177.282 176.600 0.046 0.000 1.098 18 E CA 1.054 57.479 56.400 0.040 0.000 0.752 18 E CB -1.608 28.118 29.700 0.043 0.000 1.324 18 E HN 1.506 nan 8.360 nan 0.000 0.403 19 G N -1.093 107.731 108.800 0.039 0.000 2.641 19 G HA2 0.839 4.800 3.960 0.003 0.000 0.239 19 G HA3 0.839 4.800 3.960 0.003 0.000 0.239 19 G C 0.551 175.463 174.900 0.019 0.000 1.402 19 G CA 0.564 45.684 45.100 0.033 0.000 1.046 19 G HN 1.628 nan 8.290 nan 0.000 0.565 20 S N -1.307 114.399 115.700 0.009 0.000 2.651 20 S HA 0.498 4.969 4.470 0.003 0.000 0.279 20 S C -1.633 172.964 174.600 -0.005 0.000 1.148 20 S CA -0.908 57.296 58.200 0.006 0.000 0.837 20 S CB 1.948 65.155 63.200 0.011 0.000 1.138 20 S HN 0.384 nan 8.310 nan 0.000 0.478 21 D N 1.562 121.964 120.400 0.004 0.000 2.455 21 D HA 0.485 5.127 4.640 0.003 0.000 0.241 21 D C 0.493 176.805 176.300 0.020 0.000 1.138 21 D CA 0.367 54.371 54.000 0.007 0.000 0.877 21 D CB 0.859 41.682 40.800 0.038 0.000 1.187 21 D HN 0.831 nan 8.370 nan 0.000 0.451 22 A N 2.826 125.658 122.820 0.019 0.000 2.386 22 A HA 0.159 4.481 4.320 0.003 0.000 0.248 22 A C 0.526 178.170 177.584 0.099 0.000 1.082 22 A CA -0.362 51.690 52.037 0.024 0.000 0.789 22 A CB 0.292 19.279 19.000 -0.023 0.000 1.025 22 A HN 0.536 nan 8.150 nan 0.000 0.490 23 E N 0.625 120.828 120.200 0.005 0.000 2.390 23 E HA 0.188 4.540 4.350 0.003 0.000 0.261 23 E C -0.194 176.342 176.600 -0.107 0.000 1.076 23 E CA -0.519 55.857 56.400 -0.039 0.000 0.905 23 E CB 0.523 30.191 29.700 -0.055 0.000 0.984 23 E HN 0.448 nan 8.360 nan 0.000 0.427 24 I N 1.912 122.362 120.570 -0.200 0.000 2.710 24 I HA -0.063 4.109 4.170 0.003 0.000 0.286 24 I C 1.577 177.632 176.117 -0.104 0.000 1.181 24 I CA 1.162 62.319 61.300 -0.239 0.000 1.430 24 I CB -0.275 37.611 38.000 -0.190 0.000 1.367 24 I HN 0.945 nan 8.210 nan 0.000 0.577 25 G N 5.387 114.153 108.800 -0.057 0.000 2.189 25 G HA2 -0.366 3.596 3.960 0.003 0.000 0.267 25 G HA3 -0.366 3.596 3.960 0.003 0.000 0.267 25 G C 1.066 175.815 174.900 -0.253 0.000 0.975 25 G CA 0.688 45.712 45.100 -0.127 0.000 0.644 25 G HN 0.606 nan 8.290 nan 0.000 0.537 26 M N 0.254 119.709 119.600 -0.241 0.000 2.213 26 M HA 0.074 4.556 4.480 0.003 0.000 0.263 26 M C 0.724 176.688 176.300 -0.561 0.000 1.062 26 M CA 1.995 57.105 55.300 -0.316 0.000 1.105 26 M CB 0.128 32.598 32.600 -0.217 0.000 1.385 26 M HN 0.209 nan 8.290 nan 0.000 0.417 27 S N 0.675 115.993 115.700 -0.637 0.000 2.112 27 S HA 0.282 4.753 4.470 0.003 0.000 0.151 27 S C -1.978 171.962 174.600 -1.101 0.000 1.723 27 S CA -1.034 56.520 58.200 -1.077 0.000 1.263 27 S CB 0.874 63.710 63.200 -0.607 0.000 1.194 27 S HN 0.294 nan 8.310 nan 0.000 0.419 28 P HA -0.029 nan 4.420 nan 0.000 0.230 28 P C 0.562 177.651 177.300 -0.352 0.000 1.158 28 P CA 0.591 63.359 63.100 -0.552 0.000 0.769 28 P CB -0.237 31.226 31.700 -0.395 0.000 0.807 29 W N -0.644 120.636 121.300 -0.032 0.000 3.197 29 W HA 0.380 5.042 4.660 0.003 0.000 0.274 29 W C 0.661 177.197 176.519 0.028 0.000 1.297 29 W CA -0.607 56.730 57.345 -0.013 0.000 1.662 29 W CB -1.451 27.991 29.460 -0.029 0.000 1.106 29 W HN -0.142 nan 8.180 nan 0.000 0.663 30 Q N 2.216 122.010 119.800 -0.011 0.000 2.313 30 Q HA 0.339 4.681 4.340 0.003 0.000 0.266 30 Q C -0.773 175.352 176.000 0.208 0.000 0.989 30 Q CA 0.152 56.015 55.803 0.099 0.000 0.890 30 Q CB 1.007 29.696 28.738 -0.083 0.000 1.200 30 Q HN 0.105 nan 8.270 nan 0.000 0.396 31 V N 5.396 125.473 119.914 0.272 0.000 2.769 31 V HA 0.466 4.588 4.120 0.003 0.000 0.312 31 V C -0.385 175.935 176.094 0.377 0.000 1.061 31 V CA -0.934 61.535 62.300 0.282 0.000 0.931 31 V CB 1.912 33.864 31.823 0.215 0.000 1.010 31 V HN 0.964 nan 8.190 nan 0.000 0.433 32 M N 4.685 124.452 119.600 0.278 0.000 2.268 32 M HA 0.568 5.049 4.480 0.003 0.000 0.344 32 M C -1.599 174.797 176.300 0.159 0.000 1.106 32 M CA -0.481 54.936 55.300 0.196 0.000 1.010 32 M CB 1.069 33.554 32.600 -0.192 0.000 1.649 32 M HN 0.514 nan 8.290 nan 0.000 0.443 33 L N 5.477 126.810 121.223 0.183 0.000 2.275 33 L HA 0.499 4.840 4.340 0.003 0.000 0.288 33 L C -1.259 175.736 176.870 0.208 0.000 1.046 33 L CA -0.362 54.576 54.840 0.163 0.000 0.805 33 L CB 1.030 43.159 42.059 0.117 0.000 1.193 33 L HN 0.702 nan 8.230 nan 0.000 0.426 34 F N 3.836 123.785 119.950 -0.003 0.000 2.539 34 F HA 0.466 4.994 4.527 0.002 0.000 0.318 34 F C 0.336 176.126 175.800 -0.017 0.000 1.135 34 F CA -0.611 57.375 58.000 -0.022 0.000 0.915 34 F CB 1.558 40.533 39.000 -0.041 0.000 1.176 34 F HN 0.414 nan 8.300 nan 0.000 0.440 35 R N 1.448 121.675 120.500 -0.456 0.000 2.650 35 R HA 0.427 4.769 4.340 0.003 0.000 0.232 35 R C -0.244 175.838 176.300 -0.365 0.000 1.247 35 R CA -0.007 55.898 56.100 -0.324 0.000 1.061 35 R CB 0.504 30.627 30.300 -0.296 0.000 1.279 35 R HN 0.729 nan 8.270 nan 0.000 0.549 36 S N 1.919 117.559 115.700 -0.099 0.000 2.481 36 S HA 0.171 4.643 4.470 0.003 0.000 0.282 36 S C -2.184 172.361 174.600 -0.090 0.000 1.243 36 S CA -1.294 56.857 58.200 -0.082 0.000 1.078 36 S CB 0.307 63.476 63.200 -0.051 0.000 0.916 36 S HN 0.352 nan 8.310 nan 0.000 0.495 37 P HA 0.146 nan 4.420 nan 0.000 0.269 37 P C -0.488 176.695 177.300 -0.195 0.000 1.215 37 P CA -0.453 62.581 63.100 -0.109 0.000 0.780 37 P CB 0.343 31.991 31.700 -0.087 0.000 0.898 38 Q N 2.084 121.769 119.800 -0.191 0.000 2.300 38 Q HA 0.127 4.469 4.340 0.003 0.000 0.262 38 Q C 0.129 175.839 176.000 -0.483 0.000 1.109 38 Q CA 0.324 55.898 55.803 -0.382 0.000 0.905 38 Q CB 0.139 28.874 28.738 -0.005 0.000 1.280 38 Q HN 0.514 nan 8.270 nan 0.000 0.426 39 E N 1.509 121.228 120.200 -0.801 0.000 2.390 39 E HA 0.388 4.740 4.350 0.003 0.000 0.277 39 E C -1.349 174.960 176.600 -0.485 0.000 0.939 39 E CA -1.117 55.007 56.400 -0.459 0.000 0.769 39 E CB 1.058 30.624 29.700 -0.224 0.000 1.251 39 E HN 0.244 nan 8.360 nan 0.000 0.450 40 L N 2.915 124.077 121.223 -0.101 0.000 2.361 40 L HA 0.216 4.558 4.340 0.003 0.000 0.278 40 L C -0.226 176.656 176.870 0.020 0.000 1.113 40 L CA 0.126 55.003 54.840 0.062 0.000 0.849 40 L CB 0.344 42.477 42.059 0.123 0.000 1.155 40 L HN 0.862 nan 8.230 nan 0.000 0.452 41 L N 3.754 124.996 121.223 0.031 0.000 2.221 41 L HA 0.193 4.535 4.340 0.003 0.000 0.202 41 L C 0.413 177.331 176.870 0.081 0.000 1.074 41 L CA 0.346 55.206 54.840 0.033 0.000 0.795 41 L CB 0.080 42.145 42.059 0.010 0.000 0.960 41 L HN 0.653 nan 8.230 nan 0.000 0.458 42 c N -2.071 116.600 118.600 0.119 0.000 3.231 42 c HA 0.526 5.098 4.570 0.003 0.000 0.343 42 c C 0.369 174.580 174.090 0.201 0.000 1.349 42 c CA -1.164 55.246 56.329 0.135 0.000 1.209 42 c CB 0.875 43.427 42.510 0.069 0.000 1.475 42 c HN 0.431 nan 8.230 nan 0.000 0.460 43 G N 0.232 109.159 108.800 0.213 0.000 2.547 43 G HA2 0.855 4.816 3.960 0.003 0.000 0.291 43 G HA3 0.855 4.816 3.960 0.003 0.000 0.291 43 G C -0.500 174.519 174.900 0.199 0.000 1.211 43 G CA 0.496 45.749 45.100 0.256 0.000 0.950 43 G HN 1.714 nan 8.290 nan 0.000 0.504 44 A N -1.002 121.947 122.820 0.214 0.000 2.511 44 A HA 0.837 5.159 4.320 0.003 0.000 0.293 44 A C -0.422 177.290 177.584 0.215 0.000 1.098 44 A CA 0.144 52.295 52.037 0.191 0.000 0.643 44 A CB 0.986 20.093 19.000 0.178 0.000 1.302 44 A HN 2.068 nan 8.150 nan 0.000 0.446 45 S N -0.678 115.150 115.700 0.213 0.000 2.549 45 S HA 0.687 5.159 4.470 0.003 0.000 0.280 45 S C -1.260 173.475 174.600 0.225 0.000 1.109 45 S CA -0.572 57.773 58.200 0.241 0.000 0.905 45 S CB 1.446 64.781 63.200 0.224 0.000 1.081 45 S HN 1.787 nan 8.310 nan 0.000 0.477 46 L N 3.123 124.492 121.223 0.244 0.000 2.265 46 L HA 0.558 4.899 4.340 0.003 0.000 0.288 46 L C 0.489 177.459 176.870 0.167 0.000 1.058 46 L CA -0.406 54.557 54.840 0.206 0.000 0.809 46 L CB 0.489 42.657 42.059 0.182 0.000 1.179 46 L HN 0.869 nan 8.230 nan 0.000 0.429 47 I N 1.061 121.732 120.570 0.168 0.000 4.057 47 I HA 0.400 4.572 4.170 0.003 0.000 0.334 47 I C 0.349 176.547 176.117 0.134 0.000 1.308 47 I CA 0.249 61.619 61.300 0.116 0.000 1.125 47 I CB 0.039 38.104 38.000 0.109 0.000 1.034 47 I HN 0.592 nan 8.210 nan 0.000 0.401 48 S N 0.332 116.164 115.700 0.219 0.000 2.703 48 S HA 0.199 4.670 4.470 0.003 0.000 0.273 48 S C 0.012 174.837 174.600 0.376 0.000 1.178 48 S CA -0.011 58.355 58.200 0.277 0.000 0.838 48 S CB 0.865 64.250 63.200 0.308 0.000 1.178 48 S HN 0.247 nan 8.310 nan 0.000 0.494 49 D N 0.023 120.674 120.400 0.418 0.000 2.310 49 D HA -0.041 4.601 4.640 0.003 0.000 0.212 49 D C 1.118 177.510 176.300 0.152 0.000 0.965 49 D CA 0.788 54.964 54.000 0.294 0.000 0.879 49 D CB -0.191 40.593 40.800 -0.028 0.000 0.921 49 D HN 0.540 nan 8.370 nan 0.000 0.510 50 R N -2.065 118.509 120.500 0.124 0.000 2.541 50 R HA 0.208 4.549 4.340 0.003 0.000 0.332 50 R C -0.747 175.441 176.300 -0.188 0.000 0.951 50 R CA -0.386 55.671 56.100 -0.071 0.000 1.136 50 R CB 0.681 30.852 30.300 -0.214 0.000 1.449 50 R HN 0.043 nan 8.270 nan 0.000 0.531 51 W N 0.478 121.839 121.300 0.103 0.000 2.600 51 W HA 0.468 5.129 4.660 0.003 0.000 0.325 51 W C -0.629 175.954 176.519 0.107 0.000 1.034 51 W CA -0.694 56.707 57.345 0.094 0.000 1.226 51 W CB 1.821 31.322 29.460 0.068 0.000 1.379 51 W HN -0.346 nan 8.180 nan 0.000 0.466 52 V N 4.930 125.058 119.914 0.357 0.000 2.513 52 V HA 0.445 4.567 4.120 0.003 0.000 0.299 52 V C -0.761 175.500 176.094 0.279 0.000 1.035 52 V CA -1.044 61.417 62.300 0.268 0.000 0.889 52 V CB 1.603 33.545 31.823 0.199 0.000 0.988 52 V HN 0.333 nan 8.190 nan 0.000 0.440 53 L N 4.309 125.672 121.223 0.234 0.000 2.317 53 L HA 0.870 5.212 4.340 0.003 0.000 0.281 53 L C -0.069 176.914 176.870 0.188 0.000 1.024 53 L CA 0.881 55.853 54.840 0.220 0.000 0.810 53 L CB 1.869 44.047 42.059 0.197 0.000 1.240 53 L HN 0.852 nan 8.230 nan 0.000 0.427 54 T N 2.795 117.449 114.554 0.167 0.000 2.731 54 T HA 0.789 5.141 4.350 0.003 0.000 0.300 54 T C -1.326 173.410 174.700 0.060 0.000 1.283 54 T CA -0.075 62.091 62.100 0.110 0.000 1.005 54 T CB 1.162 70.083 68.868 0.087 0.000 1.420 54 T HN 0.876 nan 8.240 nan 0.000 0.503 55 A N 0.818 123.621 122.820 -0.028 0.000 2.363 55 A HA 0.675 4.997 4.320 0.003 0.000 0.270 55 A C 1.530 178.977 177.584 -0.227 0.000 1.121 55 A CA 0.297 52.264 52.037 -0.118 0.000 0.800 55 A CB 0.085 18.945 19.000 -0.233 0.000 1.052 55 A HN 1.234 nan 8.150 nan 0.000 0.493 56 A N 1.473 124.116 122.820 -0.294 0.000 2.070 56 A HA -0.157 4.165 4.320 0.003 0.000 0.220 56 A C 1.706 179.044 177.584 -0.411 0.000 1.159 56 A CA 1.728 53.475 52.037 -0.484 0.000 0.656 56 A CB -0.915 17.446 19.000 -1.065 0.000 0.800 56 A HN 1.063 nan 8.150 nan 0.000 0.453 57 H N -2.516 116.440 119.070 -0.191 0.000 2.547 57 H HA 0.001 4.559 4.556 0.002 0.000 0.272 57 H C 1.744 177.089 175.328 0.027 0.000 0.989 57 H CA 1.056 57.129 56.048 0.042 0.000 1.214 57 H CB -0.736 29.126 29.762 0.167 0.000 1.389 57 H HN 0.410 nan 8.280 nan 0.000 0.577 58 c N 1.271 119.670 118.600 -0.335 0.000 2.432 58 c HA 0.137 4.709 4.570 0.003 0.000 0.280 58 c C 1.528 175.587 174.090 -0.052 0.000 1.353 58 c CA 0.042 56.274 56.329 -0.162 0.000 1.766 58 c CB -0.739 41.671 42.510 -0.165 0.000 1.924 58 c HN 0.357 nan 8.230 nan 0.000 0.509 59 L N -0.561 120.627 121.223 -0.059 0.000 2.365 59 L HA 0.406 4.748 4.340 0.003 0.000 0.267 59 L C 0.468 177.325 176.870 -0.022 0.000 1.033 59 L CA -0.073 54.746 54.840 -0.034 0.000 0.802 59 L CB 0.842 42.880 42.059 -0.034 0.000 1.267 59 L HN -0.075 nan 8.230 nan 0.000 0.457 60 T N -1.224 113.307 114.554 -0.038 0.000 2.902 60 T HA 0.109 4.461 4.350 0.003 0.000 0.280 60 T C 1.036 175.712 174.700 -0.041 0.000 0.992 60 T CA -0.596 61.478 62.100 -0.043 0.000 1.015 60 T CB 0.942 69.785 68.868 -0.040 0.000 1.044 60 T HN 0.731 nan 8.240 nan 0.000 0.520 61 E N 2.184 122.354 120.200 -0.050 0.000 2.204 61 E HA -0.172 4.179 4.350 0.003 0.000 0.195 61 E C 1.410 177.991 176.600 -0.031 0.000 0.990 61 E CA 1.117 57.491 56.400 -0.044 0.000 0.821 61 E CB -0.480 29.181 29.700 -0.064 0.000 0.750 61 E HN 0.621 nan 8.360 nan 0.000 0.477 62 N N 0.920 119.601 118.700 -0.032 0.000 2.550 62 N HA -0.068 4.673 4.740 0.003 0.000 0.186 62 N C 0.347 175.845 175.510 -0.021 0.000 1.110 62 N CA 0.625 53.660 53.050 -0.024 0.000 0.912 62 N CB 0.132 38.604 38.487 -0.026 0.000 0.968 62 N HN 0.185 nan 8.380 nan 0.000 0.448 63 D N 0.270 120.656 120.400 -0.024 0.000 2.354 63 D HA 0.128 4.770 4.640 0.003 0.000 0.209 63 D C 0.450 176.738 176.300 -0.021 0.000 1.015 63 D CA 0.391 54.375 54.000 -0.028 0.000 0.867 63 D CB 0.798 41.577 40.800 -0.036 0.000 0.933 63 D HN 0.212 nan 8.370 nan 0.000 0.520 64 L N 0.182 121.402 121.223 -0.005 0.000 2.323 64 L HA 0.542 4.884 4.340 0.003 0.000 0.265 64 L C -0.531 176.367 176.870 0.047 0.000 1.012 64 L CA -0.847 54.004 54.840 0.018 0.000 0.820 64 L CB 2.397 44.467 42.059 0.018 0.000 1.334 64 L HN -0.329 nan 8.230 nan 0.000 0.427 65 L N 1.837 123.117 121.223 0.095 0.000 2.401 65 L HA 0.675 5.016 4.340 0.003 0.000 0.266 65 L C -0.662 176.281 176.870 0.123 0.000 0.991 65 L CA -1.103 53.803 54.840 0.109 0.000 0.818 65 L CB 2.466 44.616 42.059 0.151 0.000 1.321 65 L HN 0.373 nan 8.230 nan 0.000 0.413 66 V N 0.059 120.026 119.914 0.088 0.000 2.472 66 V HA 0.640 4.761 4.120 0.003 0.000 0.290 66 V C -0.374 175.755 176.094 0.060 0.000 1.037 66 V CA -0.695 61.660 62.300 0.091 0.000 0.908 66 V CB 1.467 33.346 31.823 0.093 0.000 0.985 66 V HN 0.749 nan 8.190 nan 0.000 0.454 67 R N 4.643 125.164 120.500 0.035 0.000 2.393 67 R HA 0.741 5.083 4.340 0.003 0.000 0.315 67 R C -1.078 175.243 176.300 0.035 0.000 0.952 67 R CA -0.508 55.582 56.100 -0.016 0.000 0.842 67 R CB 2.023 32.233 30.300 -0.150 0.000 1.163 67 R HN 0.767 nan 8.270 nan 0.000 0.450 68 I N 0.898 121.503 120.570 0.058 0.000 2.530 68 I HA 0.416 4.587 4.170 0.003 0.000 0.297 68 I C 0.937 177.106 176.117 0.087 0.000 1.011 68 I CA -0.473 60.888 61.300 0.101 0.000 1.107 68 I CB 2.103 40.173 38.000 0.118 0.000 1.285 68 I HN 0.918 nan 8.210 nan 0.000 0.436 69 G N 3.715 112.582 108.800 0.111 0.000 2.131 69 G HA2 -0.203 3.759 3.960 0.003 0.000 0.223 69 G HA3 -0.203 3.759 3.960 0.003 0.000 0.223 69 G C 0.056 174.998 174.900 0.069 0.000 0.990 69 G CA -0.409 44.753 45.100 0.103 0.000 0.671 69 G HN 0.584 nan 8.290 nan 0.000 0.521 70 K N -1.287 119.190 120.400 0.129 0.000 2.090 70 K HA 0.639 4.960 4.320 0.003 0.000 0.250 70 K C 0.712 177.515 176.600 0.338 0.000 1.004 70 K CA -0.325 56.045 56.287 0.138 0.000 0.919 70 K CB 1.246 33.753 32.500 0.011 0.000 1.045 70 K HN 0.292 nan 8.250 nan 0.000 0.471 71 H N -0.571 118.600 119.070 0.167 0.000 1.955 71 H HA 0.094 4.652 4.556 0.004 0.000 0.196 71 H C 0.071 175.577 175.328 0.296 0.000 0.891 71 H CA 0.260 56.431 56.048 0.205 0.000 1.001 71 H CB 0.223 30.007 29.762 0.036 0.000 1.195 71 H HN 0.482 nan 8.280 nan 0.000 0.384 72 S N 0.810 116.548 115.700 0.062 0.000 2.562 72 S HA 0.067 4.538 4.470 0.003 0.000 0.281 72 S C 1.477 176.012 174.600 -0.108 0.000 1.333 72 S CA -0.108 58.078 58.200 -0.022 0.000 1.052 72 S CB 0.950 64.132 63.200 -0.029 0.000 0.884 72 S HN 0.550 nan 8.310 nan 0.000 0.506 73 R N 1.895 122.326 120.500 -0.116 0.000 2.062 73 R HA -0.065 4.276 4.340 0.003 0.000 0.229 73 R C 2.048 178.171 176.300 -0.296 0.000 1.128 73 R CA 2.115 57.990 56.100 -0.374 0.000 0.960 73 R CB -0.754 29.498 30.300 -0.080 0.000 0.855 73 R HN 0.876 nan 8.270 nan 0.000 0.432 74 T N -1.962 112.509 114.554 -0.139 0.000 3.037 74 T HA 0.112 4.464 4.350 0.003 0.000 0.252 74 T C 1.031 175.681 174.700 -0.084 0.000 1.073 74 T CA -0.361 61.684 62.100 -0.092 0.000 1.091 74 T CB -0.058 68.792 68.868 -0.030 0.000 0.935 74 T HN 0.099 nan 8.240 nan 0.000 0.488 75 R N 0.473 120.922 120.500 -0.086 0.000 2.543 75 R HA 0.198 4.539 4.340 0.003 0.000 0.277 75 R C 0.098 176.353 176.300 -0.075 0.000 1.074 75 R CA -0.506 55.557 56.100 -0.061 0.000 1.076 75 R CB 0.214 30.476 30.300 -0.064 0.000 0.993 75 R HN 0.364 nan 8.270 nan 0.000 0.459 76 Y N 3.639 123.863 120.300 -0.126 0.000 2.557 76 Y HA 0.277 4.828 4.550 0.002 0.000 0.436 76 Y C -0.319 175.515 175.900 -0.111 0.000 1.403 76 Y CA -0.251 57.764 58.100 -0.141 0.000 1.960 76 Y CB 0.520 38.910 38.460 -0.117 0.000 1.785 76 Y HN 0.675 nan 8.280 nan 0.000 0.640 77 R N 0.813 120.888 120.500 -0.708 0.000 2.633 77 R HA 0.195 4.536 4.340 0.003 0.000 0.256 77 R C -0.776 175.375 176.300 -0.249 0.000 1.131 77 R CA 0.220 56.042 56.100 -0.463 0.000 0.994 77 R CB 0.329 30.540 30.300 -0.149 0.000 1.261 77 R HN 0.974 nan 8.270 nan 0.000 0.446 78 N N 2.041 120.647 118.700 -0.158 0.000 2.900 78 N HA -0.263 4.478 4.740 0.003 0.000 0.240 78 N C 0.448 175.893 175.510 -0.109 0.000 0.953 78 N CA 1.459 54.456 53.050 -0.087 0.000 0.950 78 N CB -0.701 37.751 38.487 -0.058 0.000 1.102 78 N HN 0.514 nan 8.380 nan 0.000 0.593 79 I N 0.423 120.876 120.570 -0.196 0.000 3.518 79 I HA 0.008 4.180 4.170 0.003 0.000 0.260 79 I C 1.029 177.060 176.117 -0.143 0.000 1.148 79 I CA -0.057 61.106 61.300 -0.228 0.000 1.440 79 I CB 0.143 37.889 38.000 -0.423 0.000 1.485 79 I HN 0.149 nan 8.210 nan 0.000 0.456 80 E N 2.993 123.078 120.200 -0.193 0.000 2.349 80 E HA 0.312 4.664 4.350 0.003 0.000 0.265 80 E C -0.807 175.773 176.600 -0.034 0.000 1.064 80 E CA -0.488 55.848 56.400 -0.106 0.000 0.886 80 E CB 0.994 30.598 29.700 -0.159 0.000 1.036 80 E HN 0.107 nan 8.360 nan 0.000 0.413 81 K N 2.224 122.639 120.400 0.024 0.000 2.259 81 K HA 0.471 4.793 4.320 0.003 0.000 0.252 81 K C -0.714 175.917 176.600 0.052 0.000 0.936 81 K CA -0.622 55.697 56.287 0.053 0.000 0.810 81 K CB 1.673 34.214 32.500 0.069 0.000 1.143 81 K HN 0.475 nan 8.250 nan 0.000 0.427 82 I N 1.822 122.427 120.570 0.058 0.000 2.404 82 I HA 0.289 4.461 4.170 0.003 0.000 0.293 82 I C -0.491 175.648 176.117 0.036 0.000 0.992 82 I CA -0.511 60.813 61.300 0.040 0.000 1.149 82 I CB 1.988 40.008 38.000 0.034 0.000 1.315 82 I HN 0.538 nan 8.210 nan 0.000 0.446 83 S N 6.302 122.023 115.700 0.036 0.000 2.570 83 S HA 0.654 5.126 4.470 0.003 0.000 0.286 83 S C -0.455 174.159 174.600 0.023 0.000 1.099 83 S CA -0.887 57.328 58.200 0.026 0.000 0.913 83 S CB 2.323 65.539 63.200 0.026 0.000 1.085 83 S HN 0.452 nan 8.310 nan 0.000 0.480 84 M N 1.803 121.408 119.600 0.008 0.000 2.368 84 M HA 0.508 4.990 4.480 0.003 0.000 0.311 84 M C -1.027 175.266 176.300 -0.013 0.000 1.168 84 M CA -0.538 54.763 55.300 0.002 0.000 1.044 84 M CB 0.604 33.200 32.600 -0.006 0.000 1.506 84 M HN 0.422 nan 8.290 nan 0.000 0.475 85 L N 0.512 121.724 121.223 -0.019 0.000 2.322 85 L HA 0.340 4.681 4.340 0.003 0.000 0.279 85 L C 0.971 177.807 176.870 -0.057 0.000 1.036 85 L CA -0.269 54.547 54.840 -0.039 0.000 0.807 85 L CB 1.433 43.474 42.059 -0.030 0.000 1.226 85 L HN 0.808 nan 8.230 nan 0.000 0.433 86 E N 1.513 121.663 120.200 -0.082 0.000 2.099 86 E HA 0.107 4.459 4.350 0.003 0.000 0.191 86 E C 0.039 176.575 176.600 -0.107 0.000 0.962 86 E CA 0.684 57.033 56.400 -0.084 0.000 0.826 86 E CB 0.719 30.362 29.700 -0.095 0.000 0.788 86 E HN 0.367 nan 8.360 nan 0.000 0.461 87 K N 0.237 120.551 120.400 -0.142 0.000 2.568 87 K HA 0.409 4.731 4.320 0.003 0.000 0.273 87 K C -1.443 174.981 176.600 -0.294 0.000 0.951 87 K CA -0.610 55.518 56.287 -0.264 0.000 0.854 87 K CB 1.931 34.220 32.500 -0.352 0.000 1.424 87 K HN 0.039 nan 8.250 nan 0.000 0.427 88 I N 1.935 122.251 120.570 -0.424 0.000 2.569 88 I HA 0.399 4.570 4.170 0.003 0.000 0.296 88 I C -1.262 174.572 176.117 -0.473 0.000 1.028 88 I CA -0.925 60.229 61.300 -0.243 0.000 1.082 88 I CB 1.502 39.433 38.000 -0.115 0.000 1.264 88 I HN 0.458 nan 8.210 nan 0.000 0.429 89 Y N 5.870 126.250 120.300 0.133 0.000 2.329 89 Y HA 0.452 5.004 4.550 0.003 0.000 0.328 89 Y C -0.287 175.815 175.900 0.337 0.000 0.992 89 Y CA -0.773 57.445 58.100 0.197 0.000 1.151 89 Y CB 1.389 39.950 38.460 0.169 0.000 1.150 89 Y HN 0.184 nan 8.280 nan 0.000 0.450 90 I N 3.028 123.807 120.570 0.348 0.000 2.428 90 I HA 0.130 4.301 4.170 0.003 0.000 0.296 90 I C 0.593 176.803 176.117 0.155 0.000 0.985 90 I CA -0.707 60.716 61.300 0.205 0.000 1.260 90 I CB 1.026 39.105 38.000 0.131 0.000 1.389 90 I HN 0.665 nan 8.210 nan 0.000 0.484 91 H N 8.161 127.022 119.070 -0.347 0.000 3.070 91 H HA 0.041 4.599 4.556 0.003 0.000 0.313 91 H C -1.540 173.682 175.328 -0.176 0.000 0.997 91 H CA -0.755 54.852 56.048 -0.735 0.000 1.438 91 H CB 1.284 30.526 29.762 -0.868 0.000 1.455 91 H HN 0.308 nan 8.280 nan 0.000 0.575 92 P HA -0.137 nan 4.420 nan 0.000 0.219 92 P C 0.398 177.792 177.300 0.156 0.000 1.146 92 P CA 1.351 64.481 63.100 0.052 0.000 0.808 92 P CB 0.248 31.956 31.700 0.013 0.000 0.779 93 R N -1.436 119.259 120.500 0.324 0.000 2.609 93 R HA 0.132 4.474 4.340 0.003 0.000 0.326 93 R C 0.200 176.581 176.300 0.135 0.000 1.090 93 R CA -0.741 55.483 56.100 0.206 0.000 1.072 93 R CB -0.486 29.913 30.300 0.166 0.000 1.330 93 R HN 0.134 nan 8.270 nan 0.000 0.572 94 Y N 2.163 122.499 120.300 0.060 0.000 2.721 94 Y HA -0.044 4.508 4.550 0.002 0.000 0.329 94 Y C -0.035 175.875 175.900 0.017 0.000 1.211 94 Y CA -0.598 57.513 58.100 0.019 0.000 1.512 94 Y CB 0.154 38.678 38.460 0.106 0.000 1.249 94 Y HN -0.045 nan 8.280 nan 0.000 0.549 95 N N 8.590 127.141 118.700 -0.249 0.000 2.955 95 N HA 0.049 4.791 4.740 0.003 0.000 0.242 95 N C -0.452 174.719 175.510 -0.566 0.000 1.123 95 N CA -0.667 52.115 53.050 -0.447 0.000 0.949 95 N CB -0.199 38.123 38.487 -0.275 0.000 1.214 95 N HN 0.786 nan 8.380 nan 0.000 0.504 96 W N 3.608 124.418 121.300 -0.817 0.000 2.423 96 W HA 0.198 4.860 4.660 0.003 0.000 0.447 96 W C 0.878 177.207 176.519 -0.316 0.000 0.711 96 W CA -0.595 56.386 57.345 -0.605 0.000 2.283 96 W CB -0.777 28.336 29.460 -0.578 0.000 0.914 96 W HN 0.527 nan 8.180 nan 0.000 0.641 97 E N 3.092 123.106 120.200 -0.310 0.000 2.240 97 E HA -0.363 3.989 4.350 0.003 0.000 0.236 97 E C 1.057 177.486 176.600 -0.284 0.000 1.085 97 E CA 3.050 59.297 56.400 -0.256 0.000 0.979 97 E CB -0.165 29.394 29.700 -0.235 0.000 0.845 97 E HN 0.463 nan 8.360 nan 0.000 0.483 98 N N -1.065 117.459 118.700 -0.292 0.000 2.232 98 N HA 0.063 4.805 4.740 0.003 0.000 0.240 98 N C 0.155 175.454 175.510 -0.351 0.000 1.307 98 N CA 0.165 52.984 53.050 -0.386 0.000 0.859 98 N CB -0.033 38.277 38.487 -0.296 0.000 1.260 98 N HN 0.326 nan 8.380 nan 0.000 0.501 99 L N 0.003 121.104 121.223 -0.203 0.000 3.843 99 L HA -0.241 4.101 4.340 0.003 0.000 0.411 99 L C -0.553 176.392 176.870 0.125 0.000 1.205 99 L CA 0.678 55.535 54.840 0.029 0.000 0.945 99 L CB -1.644 40.449 42.059 0.056 0.000 1.929 99 L HN 0.265 nan 8.230 nan 0.000 0.934 100 D N 1.254 121.668 120.400 0.023 0.000 2.424 100 D HA 0.215 4.856 4.640 0.003 0.000 0.244 100 D C 0.899 177.233 176.300 0.057 0.000 1.134 100 D CA 0.351 54.373 54.000 0.036 0.000 0.881 100 D CB 0.447 41.225 40.800 -0.037 0.000 1.191 100 D HN 0.210 nan 8.370 nan 0.000 0.445 101 R N 1.713 122.216 120.500 0.005 0.000 3.336 101 R HA -0.208 4.134 4.340 0.003 0.000 0.260 101 R C -0.776 175.526 176.300 0.004 0.000 1.032 101 R CA 0.470 56.489 56.100 -0.135 0.000 0.693 101 R CB -1.650 28.369 30.300 -0.469 0.000 1.134 101 R HN 0.443 nan 8.270 nan 0.000 0.433 102 D N 1.382 121.849 120.400 0.111 0.000 2.498 102 D HA 0.300 4.942 4.640 0.003 0.000 0.229 102 D C -0.189 176.092 176.300 -0.031 0.000 1.188 102 D CA 0.277 54.325 54.000 0.079 0.000 1.028 102 D CB 0.134 41.079 40.800 0.242 0.000 1.087 102 D HN 0.387 nan 8.370 nan 0.000 0.510 103 I N 1.116 121.610 120.570 -0.127 0.000 2.752 103 I HA 0.653 4.824 4.170 0.003 0.000 0.295 103 I C -1.781 174.332 176.117 -0.007 0.000 1.219 103 I CA -0.642 60.648 61.300 -0.018 0.000 1.030 103 I CB 1.763 39.796 38.000 0.054 0.000 1.259 103 I HN 0.274 nan 8.210 nan 0.000 0.423 104 A N 7.161 130.079 122.820 0.164 0.000 2.549 104 A HA 0.795 5.117 4.320 0.003 0.000 0.297 104 A C -2.010 175.811 177.584 0.394 0.000 1.061 104 A CA -0.515 51.697 52.037 0.292 0.000 0.690 104 A CB 1.699 20.776 19.000 0.128 0.000 1.287 104 A HN 0.630 nan 8.150 nan 0.000 0.402 105 L N 1.455 122.981 121.223 0.505 0.000 2.325 105 L HA 0.688 5.030 4.340 0.003 0.000 0.278 105 L C -0.428 176.736 176.870 0.490 0.000 1.023 105 L CA -0.311 54.798 54.840 0.449 0.000 0.811 105 L CB 1.872 44.122 42.059 0.319 0.000 1.249 105 L HN 0.762 nan 8.230 nan 0.000 0.431 106 M N 3.526 123.388 119.600 0.437 0.000 2.197 106 M HA 0.383 4.865 4.480 0.003 0.000 0.301 106 M C -0.770 175.625 176.300 0.158 0.000 0.987 106 M CA -0.441 55.016 55.300 0.261 0.000 0.921 106 M CB 2.240 34.930 32.600 0.150 0.000 1.569 106 M HN 0.335 nan 8.290 nan 0.000 0.431 107 K N 4.033 124.378 120.400 -0.091 0.000 2.227 107 K HA 0.583 4.905 4.320 0.003 0.000 0.280 107 K C -1.168 175.249 176.600 -0.306 0.000 1.041 107 K CA -0.437 55.497 56.287 -0.588 0.000 0.905 107 K CB 0.910 32.956 32.500 -0.756 0.000 1.068 107 K HN 0.720 nan 8.250 nan 0.000 0.470 108 L N 4.683 125.734 121.223 -0.287 0.000 2.395 108 L HA 0.174 4.516 4.340 0.003 0.000 0.269 108 L C 1.557 178.345 176.870 -0.136 0.000 1.133 108 L CA -0.444 54.312 54.840 -0.141 0.000 0.812 108 L CB 0.892 42.903 42.059 -0.079 0.000 1.125 108 L HN 0.707 nan 8.230 nan 0.000 0.452 109 K N 1.462 121.813 120.400 -0.082 0.000 2.152 109 K HA -0.115 4.207 4.320 0.003 0.000 0.206 109 K C 0.529 177.093 176.600 -0.061 0.000 1.048 109 K CA 1.466 57.713 56.287 -0.067 0.000 0.933 109 K CB -0.098 32.377 32.500 -0.042 0.000 0.721 109 K HN 0.647 nan 8.250 nan 0.000 0.447 110 K N 1.274 121.642 120.400 -0.054 0.000 2.527 110 K HA 0.380 4.702 4.320 0.003 0.000 0.260 110 K C -3.031 173.542 176.600 -0.044 0.000 0.937 110 K CA -1.807 54.453 56.287 -0.045 0.000 0.826 110 K CB 0.991 33.474 32.500 -0.029 0.000 1.359 110 K HN -0.269 nan 8.250 nan 0.000 0.434 111 P HA 0.131 nan 4.420 nan 0.000 0.265 111 P C -0.058 177.220 177.300 -0.036 0.000 1.187 111 P CA -0.405 62.667 63.100 -0.047 0.000 0.766 111 P CB 0.575 32.231 31.700 -0.073 0.000 0.820 112 V N 0.308 120.222 119.914 -0.000 0.000 2.644 112 V HA 0.726 4.848 4.120 0.003 0.000 0.295 112 V C 0.263 176.317 176.094 -0.066 0.000 1.053 112 V CA -1.246 61.071 62.300 0.029 0.000 0.987 112 V CB 0.873 32.777 31.823 0.135 0.000 1.006 112 V HN 0.598 nan 8.190 nan 0.000 0.472 113 A N 3.337 126.133 122.820 -0.041 0.000 2.327 113 A HA 0.764 5.086 4.320 0.003 0.000 0.283 113 A C -0.353 177.286 177.584 0.091 0.000 1.127 113 A CA -0.376 51.593 52.037 -0.113 0.000 0.810 113 A CB 0.060 19.035 19.000 -0.042 0.000 1.066 113 A HN 0.631 nan 8.150 nan 0.000 0.492 114 F N 1.089 121.069 119.950 0.050 0.000 2.375 114 F HA 0.600 5.128 4.527 0.003 0.000 0.313 114 F C 1.301 177.142 175.800 0.069 0.000 1.176 114 F CA -0.220 57.823 58.000 0.071 0.000 1.142 114 F CB 0.968 40.020 39.000 0.086 0.000 1.275 114 F HN 0.808 nan 8.300 nan 0.000 0.544 115 S N -1.096 114.765 115.700 0.269 0.000 2.724 115 S HA 0.280 4.752 4.470 0.003 0.000 0.278 115 S C -0.140 174.441 174.600 -0.031 0.000 1.190 115 S CA -0.761 57.505 58.200 0.109 0.000 0.860 115 S CB 1.022 64.299 63.200 0.129 0.000 1.206 115 S HN 0.318 nan 8.310 nan 0.000 0.507 116 D N 0.036 120.278 120.400 -0.263 0.000 2.263 116 D HA 0.038 4.680 4.640 0.003 0.000 0.208 116 D C 0.633 176.566 176.300 -0.611 0.000 0.971 116 D CA 1.522 55.208 54.000 -0.523 0.000 0.867 116 D CB -0.314 39.999 40.800 -0.812 0.000 0.929 116 D HN 0.589 nan 8.370 nan 0.000 0.492 117 Y N -0.737 119.545 120.300 -0.031 0.000 2.481 117 Y HA 0.379 4.931 4.550 0.004 0.000 0.247 117 Y C 0.598 176.470 175.900 -0.048 0.000 1.151 117 Y CA -0.252 57.811 58.100 -0.062 0.000 1.238 117 Y CB 0.851 39.284 38.460 -0.044 0.000 1.179 117 Y HN -0.192 nan 8.280 nan 0.000 0.524 118 I N 0.412 121.037 120.570 0.092 0.000 2.497 118 I HA 0.324 4.495 4.170 0.003 0.000 0.284 118 I C -1.374 174.778 176.117 0.059 0.000 1.060 118 I CA -0.498 60.865 61.300 0.105 0.000 1.071 118 I CB 1.644 39.762 38.000 0.195 0.000 1.216 118 I HN 0.033 nan 8.210 nan 0.000 0.442 119 H N 7.140 126.097 119.070 -0.189 0.000 3.086 119 H HA 0.420 4.978 4.556 0.003 0.000 0.353 119 H C -2.931 172.287 175.328 -0.184 0.000 1.134 119 H CA -0.922 54.902 56.048 -0.373 0.000 1.248 119 H CB 3.171 32.817 29.762 -0.194 0.000 1.878 119 H HN 0.204 nan 8.280 nan 0.000 0.527 120 P HA 0.125 nan 4.420 nan 0.000 0.277 120 P C -0.594 176.749 177.300 0.073 0.000 1.240 120 P CA -0.341 62.669 63.100 -0.151 0.000 0.798 120 P CB 1.857 33.393 31.700 -0.273 0.000 0.979 121 V N 2.296 122.211 119.914 0.001 0.000 2.863 121 V HA 0.250 4.371 4.120 0.003 0.000 0.307 121 V C -0.014 175.923 176.094 -0.262 0.000 1.061 121 V CA -0.408 61.654 62.300 -0.396 0.000 1.024 121 V CB 1.237 32.515 31.823 -0.907 0.000 1.049 121 V HN 0.705 nan 8.190 nan 0.000 0.471 122 C N 4.922 124.007 119.300 -0.359 0.000 2.443 122 C HA 0.520 4.981 4.460 0.003 0.000 0.369 122 C C 0.134 175.077 174.990 -0.077 0.000 1.241 122 C CA -0.845 58.008 59.018 -0.275 0.000 2.413 122 C CB 0.158 27.521 27.740 -0.627 0.000 2.451 122 C HN 0.720 nan 8.230 nan 0.000 0.595 123 L N 4.202 125.470 121.223 0.076 0.000 2.309 123 L HA 0.423 4.765 4.340 0.003 0.000 0.282 123 L C -1.833 175.232 176.870 0.325 0.000 1.036 123 L CA -1.375 53.576 54.840 0.185 0.000 0.806 123 L CB 1.407 43.549 42.059 0.138 0.000 1.220 123 L HN 0.484 nan 8.230 nan 0.000 0.429 124 P HA 0.089 nan 4.420 nan 0.000 0.272 124 P C -1.514 175.870 177.300 0.139 0.000 1.223 124 P CA -0.357 62.834 63.100 0.152 0.000 0.784 124 P CB 0.831 32.554 31.700 0.038 0.000 0.923 125 D N -0.210 120.142 120.400 -0.081 0.000 2.385 125 D HA 0.287 4.929 4.640 0.003 0.000 0.254 125 D C 1.442 177.424 176.300 -0.531 0.000 1.053 125 D CA -0.990 52.958 54.000 -0.085 0.000 0.992 125 D CB 1.128 41.899 40.800 -0.049 0.000 1.145 125 D HN 0.195 nan 8.370 nan 0.000 0.523 126 R N -0.150 120.033 120.500 -0.529 0.000 2.113 126 R HA -0.278 4.064 4.340 0.003 0.000 0.244 126 R C 2.305 178.296 176.300 -0.515 0.000 1.142 126 R CA 2.536 58.174 56.100 -0.770 0.000 0.953 126 R CB -0.632 29.587 30.300 -0.136 0.000 0.860 126 R HN 0.718 nan 8.270 nan 0.000 0.438 127 E N -0.084 119.930 120.200 -0.310 0.000 2.150 127 E HA -0.056 4.296 4.350 0.003 0.000 0.193 127 E C 0.768 177.195 176.600 -0.288 0.000 0.985 127 E CA 1.328 57.584 56.400 -0.240 0.000 0.814 127 E CB -0.641 28.963 29.700 -0.159 0.000 0.752 127 E HN 0.441 nan 8.360 nan 0.000 0.466 128 T N 0.823 115.153 114.554 -0.373 0.000 2.799 128 T HA 0.442 4.793 4.350 0.003 0.000 0.296 128 T C 0.983 175.454 174.700 -0.382 0.000 0.947 128 T CA 0.573 62.413 62.100 -0.433 0.000 1.141 128 T CB 0.418 68.852 68.868 -0.723 0.000 0.891 128 T HN 0.500 nan 8.240 nan 0.000 0.533 129 L N 1.342 122.498 121.223 -0.110 0.000 2.299 129 L HA -0.135 4.207 4.340 0.003 0.000 0.474 129 L C 0.544 177.336 176.870 -0.131 0.000 0.727 129 L CA 0.406 55.239 54.840 -0.011 0.000 2.891 129 L CB -0.951 41.079 42.059 -0.049 0.000 0.888 129 L HN 0.533 nan 8.230 nan 0.000 0.680 130 L N 2.432 123.508 121.223 -0.245 0.000 2.399 130 L HA 0.258 4.600 4.340 0.003 0.000 0.257 130 L C 0.190 176.839 176.870 -0.368 0.000 1.236 130 L CA 0.535 55.172 54.840 -0.338 0.000 1.144 130 L CB 0.367 42.197 42.059 -0.382 0.000 1.379 130 L HN 0.186 nan 8.230 nan 0.000 0.414 131 Q N 1.590 121.101 119.800 -0.483 0.000 2.347 131 Q HA 0.543 4.885 4.340 0.003 0.000 0.271 131 Q C -0.326 175.412 176.000 -0.437 0.000 1.064 131 Q CA -0.832 54.621 55.803 -0.582 0.000 0.800 131 Q CB 2.737 30.839 28.738 -1.061 0.000 1.304 131 Q HN 0.575 nan 8.270 nan 0.000 0.438 132 A N 0.866 123.520 122.820 -0.277 0.000 2.546 132 A HA 0.414 4.735 4.320 0.003 0.000 0.243 132 A C 1.199 178.741 177.584 -0.070 0.000 1.063 132 A CA 1.251 53.194 52.037 -0.156 0.000 0.757 132 A CB -0.613 18.312 19.000 -0.125 0.000 0.991 132 A HN 1.074 nan 8.150 nan 0.000 0.503 133 G N 0.709 109.510 108.800 0.002 0.000 2.241 133 G HA2 -0.227 3.735 3.960 0.003 0.000 0.244 133 G HA3 -0.227 3.735 3.960 0.003 0.000 0.244 133 G C 0.064 175.091 174.900 0.212 0.000 0.998 133 G CA 0.375 45.529 45.100 0.090 0.000 0.621 133 G HN 0.772 nan 8.290 nan 0.000 0.519 134 Y N 1.876 122.141 120.300 -0.059 0.000 2.359 134 Y HA 0.561 5.112 4.550 0.003 0.000 0.330 134 Y C 1.120 176.999 175.900 -0.036 0.000 1.143 134 Y CA -0.830 57.238 58.100 -0.054 0.000 1.318 134 Y CB 0.730 39.145 38.460 -0.075 0.000 1.234 134 Y HN 0.108 nan 8.280 nan 0.000 0.522 135 K N 1.689 122.131 120.400 0.070 0.000 2.143 135 K HA 0.632 4.953 4.320 0.003 0.000 0.272 135 K C 0.354 176.941 176.600 -0.022 0.000 1.001 135 K CA -0.495 55.809 56.287 0.029 0.000 0.915 135 K CB 1.282 33.780 32.500 -0.003 0.000 1.047 135 K HN 0.866 nan 8.250 nan 0.000 0.458 136 G N 1.030 109.755 108.800 -0.125 0.000 3.013 136 G HA2 0.554 4.516 3.960 0.003 0.000 0.278 136 G HA3 0.554 4.516 3.960 0.003 0.000 0.278 136 G C -1.366 173.188 174.900 -0.576 0.000 1.353 136 G CA -0.631 44.107 45.100 -0.603 0.000 1.043 136 G HN 0.530 nan 8.290 nan 0.000 0.523 137 R N -0.693 119.427 120.500 -0.632 0.000 2.575 137 R HA 0.617 4.958 4.340 0.003 0.000 0.293 137 R C -1.688 174.455 176.300 -0.262 0.000 0.983 137 R CA -0.445 55.496 56.100 -0.266 0.000 0.887 137 R CB 2.185 32.451 30.300 -0.058 0.000 1.184 137 R HN 0.349 nan 8.270 nan 0.000 0.445 138 V N 3.019 122.884 119.914 -0.082 0.000 2.628 138 V HA 0.557 4.679 4.120 0.003 0.000 0.306 138 V C -0.230 175.875 176.094 0.019 0.000 1.045 138 V CA -0.622 61.708 62.300 0.049 0.000 0.905 138 V CB 1.948 33.896 31.823 0.207 0.000 0.997 138 V HN 1.001 nan 8.190 nan 0.000 0.436 139 T N 0.395 114.953 114.554 0.007 0.000 2.906 139 T HA 0.963 5.314 4.350 0.003 0.000 0.295 139 T C -0.189 174.426 174.700 -0.141 0.000 1.061 139 T CA -0.359 61.681 62.100 -0.100 0.000 1.000 139 T CB 2.149 70.918 68.868 -0.165 0.000 1.103 139 T HN 1.425 nan 8.240 nan 0.000 0.486 140 G N -0.309 108.325 108.800 -0.278 0.000 2.328 140 G HA2 0.404 4.365 3.960 0.003 0.000 0.295 140 G HA3 0.404 4.365 3.960 0.003 0.000 0.295 140 G C -1.172 173.529 174.900 -0.332 0.000 1.413 140 G CA -0.858 44.069 45.100 -0.288 0.000 0.817 140 G HN 0.671 nan 8.290 nan 0.000 0.546 141 W N 1.063 122.385 121.300 0.037 0.000 3.239 141 W HA 0.362 5.023 4.660 0.002 0.000 0.368 141 W C 1.137 177.677 176.519 0.035 0.000 1.154 141 W CA -0.087 57.270 57.345 0.021 0.000 1.860 141 W CB 0.685 30.157 29.460 0.020 0.000 1.094 141 W HN 0.804 nan 8.180 nan 0.000 0.643 142 G N 1.197 110.115 108.800 0.196 0.000 2.570 142 G HA2 0.007 3.968 3.960 0.003 0.000 0.276 142 G HA3 0.007 3.968 3.960 0.003 0.000 0.276 142 G C 0.139 175.106 174.900 0.112 0.000 1.346 142 G CA -0.631 44.559 45.100 0.150 0.000 1.034 142 G HN 0.090 nan 8.290 nan 0.000 0.512 143 N N -0.733 118.023 118.700 0.093 0.000 2.407 143 N HA 0.027 4.769 4.740 0.003 0.000 0.250 143 N C 1.069 176.616 175.510 0.062 0.000 1.236 143 N CA -0.281 52.812 53.050 0.073 0.000 0.879 143 N CB 1.091 39.616 38.487 0.064 0.000 1.088 143 N HN 0.270 nan 8.380 nan 0.000 0.450 144 L N 1.230 122.485 121.223 0.054 0.000 2.509 144 L HA 0.145 4.487 4.340 0.003 0.000 0.222 144 L C 0.282 177.176 176.870 0.040 0.000 1.123 144 L CA 0.804 55.671 54.840 0.045 0.000 0.856 144 L CB -0.101 41.982 42.059 0.039 0.000 0.985 144 L HN 0.457 nan 8.230 nan 0.000 0.456 145 K N -0.842 119.582 120.400 0.040 0.000 2.546 145 K HA 0.132 4.454 4.320 0.003 0.000 0.264 145 K C 0.163 176.785 176.600 0.037 0.000 0.937 145 K CA -0.493 55.815 56.287 0.035 0.000 0.833 145 K CB 2.642 35.160 32.500 0.029 0.000 1.378 145 K HN -0.228 nan 8.250 nan 0.000 0.432 146 E N 0.717 120.938 120.200 0.034 0.000 2.038 146 E HA -0.116 4.236 4.350 0.003 0.000 0.195 146 E C -0.060 176.559 176.600 0.031 0.000 1.000 146 E CA 1.470 57.890 56.400 0.034 0.000 0.803 146 E CB 0.250 29.968 29.700 0.030 0.000 0.750 146 E HN 0.604 nan 8.360 nan 0.000 0.448 147 T N -2.146 112.424 114.554 0.027 0.000 2.801 147 T HA 0.514 4.866 4.350 0.003 0.000 0.306 147 T C -0.317 174.397 174.700 0.024 0.000 1.020 147 T CA 0.035 62.150 62.100 0.024 0.000 0.948 147 T CB -0.080 68.800 68.868 0.020 0.000 0.962 147 T HN 0.469 nan 8.240 nan 0.000 0.465 148 W N -1.022 120.294 121.300 0.025 0.000 3.395 148 W HA 0.513 5.175 4.660 0.003 0.000 0.354 148 W C 0.643 177.180 176.519 0.029 0.000 0.474 148 W CA -0.146 57.214 57.345 0.025 0.000 0.700 148 W CB -0.740 nan 29.460 nan 0.000 1.254 148 W HN 1.696 nan 8.180 nan 0.000 0.491 149 K N -1.433 118.982 120.400 0.026 0.000 6.728 149 K HA 0.146 4.467 4.320 0.003 0.000 0.280 149 K C 2.213 178.830 176.600 0.028 0.000 0.997 149 K CA 2.828 59.130 56.287 0.025 0.000 0.998 149 K CB -2.051 nan 32.500 nan 0.000 0.706 149 K HN 2.892 nan 8.250 nan 0.000 0.789 150 G N 1.345 110.164 108.800 0.032 0.000 4.178 150 G HA2 0.622 4.584 3.960 0.003 0.000 0.287 150 G HA3 0.622 4.584 3.960 0.003 0.000 0.287 150 G C 0.293 175.221 174.900 0.047 0.000 1.293 150 G CA 1.768 46.890 45.100 0.037 0.000 1.393 150 G HN 1.736 nan 8.290 nan 0.000 0.623 151 Q N 1.376 121.206 119.800 0.049 0.000 2.304 151 Q HA 0.748 5.089 4.340 0.003 0.000 0.270 151 Q C -3.021 173.019 176.000 0.067 0.000 1.035 151 Q CA -1.871 53.971 55.803 0.065 0.000 0.781 151 Q CB 2.374 31.149 28.738 0.062 0.000 1.261 151 Q HN 0.318 nan 8.270 nan 0.000 0.444 152 P HA 0.210 nan 4.420 nan 0.000 0.276 152 P C 0.346 177.692 177.300 0.077 0.000 1.244 152 P CA 0.183 63.326 63.100 0.072 0.000 0.801 152 P CB 1.560 33.301 31.700 0.069 0.000 1.006 153 S N 0.495 116.223 115.700 0.047 0.000 2.414 153 S HA 0.069 4.541 4.470 0.003 0.000 0.227 153 S C 1.177 175.795 174.600 0.031 0.000 1.022 153 S CA 0.698 58.919 58.200 0.035 0.000 0.958 153 S CB -0.913 62.298 63.200 0.018 0.000 0.797 153 S HN 0.526 nan 8.310 nan 0.000 0.493 154 V N -1.639 118.272 119.914 -0.005 0.000 3.155 154 V HA 0.702 4.824 4.120 0.003 0.000 0.313 154 V C -0.173 175.870 176.094 -0.085 0.000 1.162 154 V CA -1.700 60.523 62.300 -0.128 0.000 1.048 154 V CB 1.001 32.538 31.823 -0.477 0.000 1.092 154 V HN 0.241 nan 8.190 nan 0.000 0.447 155 L N 2.468 123.550 121.223 -0.235 0.000 2.615 155 L HA 0.209 4.550 4.340 0.003 0.000 0.284 155 L C 0.238 176.928 176.870 -0.301 0.000 1.237 155 L CA 1.276 55.801 54.840 -0.524 0.000 0.905 155 L CB -0.144 41.596 42.059 -0.531 0.000 1.149 155 L HN 0.832 nan 8.230 nan 0.000 0.499 156 Q N 3.734 123.365 119.800 -0.282 0.000 2.248 156 Q HA 0.643 4.985 4.340 0.003 0.000 0.263 156 Q C -1.093 174.823 176.000 -0.140 0.000 1.007 156 Q CA -0.609 55.109 55.803 -0.141 0.000 0.877 156 Q CB 2.345 31.037 28.738 -0.077 0.000 1.315 156 Q HN 0.560 nan 8.270 nan 0.000 0.454 157 V N 0.495 120.364 119.914 -0.075 0.000 2.925 157 V HA 0.789 4.910 4.120 0.003 0.000 0.311 157 V C -1.556 174.532 176.094 -0.009 0.000 1.104 157 V CA -0.659 61.606 62.300 -0.058 0.000 0.954 157 V CB 2.329 34.111 31.823 -0.068 0.000 1.022 157 V HN 0.539 nan 8.190 nan 0.000 0.427 158 V N 5.397 125.318 119.914 0.013 0.000 3.012 158 V HA 0.689 4.810 4.120 0.003 0.000 0.307 158 V C -1.367 174.756 176.094 0.049 0.000 1.166 158 V CA -0.675 61.657 62.300 0.053 0.000 0.974 158 V CB 2.716 34.590 31.823 0.086 0.000 1.040 158 V HN 1.006 nan 8.190 nan 0.000 0.428 159 N N 5.449 124.194 118.700 0.075 0.000 2.400 159 N HA 0.706 5.448 4.740 0.003 0.000 0.288 159 N C -1.250 174.298 175.510 0.062 0.000 1.024 159 N CA -0.204 52.873 53.050 0.044 0.000 0.894 159 N CB 1.941 40.467 38.487 0.065 0.000 1.173 159 N HN 0.592 nan 8.380 nan 0.000 0.487 160 L N 2.497 123.716 121.223 -0.007 0.000 2.401 160 L HA 0.555 4.897 4.340 0.003 0.000 0.266 160 L C -2.359 174.449 176.870 -0.103 0.000 0.991 160 L CA -1.985 52.792 54.840 -0.105 0.000 0.818 160 L CB 3.094 45.179 42.059 0.045 0.000 1.321 160 L HN 0.247 nan 8.230 nan 0.000 0.413 161 P HA 0.208 nan 4.420 nan 0.000 0.275 161 P C -0.438 176.832 177.300 -0.049 0.000 1.227 161 P CA -0.167 62.857 63.100 -0.127 0.000 0.781 161 P CB 1.026 32.608 31.700 -0.198 0.000 0.906 162 I N 2.160 122.731 120.570 0.001 0.000 2.692 162 I HA 0.063 4.235 4.170 0.003 0.000 0.284 162 I C 0.698 176.744 176.117 -0.118 0.000 1.159 162 I CA -0.061 61.198 61.300 -0.068 0.000 1.423 162 I CB 0.566 38.482 38.000 -0.140 0.000 1.380 162 I HN 0.070 nan 8.210 nan 0.000 0.580 163 V N 5.347 125.158 119.914 -0.172 0.000 2.732 163 V HA 0.204 4.325 4.120 0.003 0.000 0.310 163 V C -0.207 175.764 176.094 -0.204 0.000 1.053 163 V CA -0.868 61.286 62.300 -0.243 0.000 0.957 163 V CB 1.879 33.410 31.823 -0.486 0.000 1.018 163 V HN 0.655 nan 8.190 nan 0.000 0.452 164 E N 2.621 122.716 120.200 -0.174 0.000 2.384 164 E HA 0.162 4.513 4.350 0.003 0.000 0.266 164 E C 1.049 177.584 176.600 -0.108 0.000 1.012 164 E CA -0.070 56.258 56.400 -0.121 0.000 0.901 164 E CB 0.373 30.019 29.700 -0.090 0.000 0.967 164 E HN 0.354 nan 8.360 nan 0.000 0.435 165 R N 3.216 123.681 120.500 -0.058 0.000 2.119 165 R HA -0.168 4.174 4.340 0.003 0.000 0.246 165 R C -0.806 175.495 176.300 0.002 0.000 1.146 165 R CA 1.706 57.800 56.100 -0.010 0.000 0.962 165 R CB -1.455 28.858 30.300 0.021 0.000 0.863 165 R HN 0.497 nan 8.270 nan 0.000 0.442 166 P HA -0.147 nan 4.420 nan 0.000 0.214 166 P C 1.570 178.874 177.300 0.007 0.000 1.163 166 P CA 1.185 64.289 63.100 0.007 0.000 0.889 166 P CB -0.050 31.649 31.700 -0.001 0.000 0.790 167 V N -0.855 119.034 119.914 -0.040 0.000 2.407 167 V HA -0.269 3.853 4.120 0.003 0.000 0.248 167 V C 2.558 178.614 176.094 -0.064 0.000 1.055 167 V CA 1.907 64.170 62.300 -0.061 0.000 1.049 167 V CB -1.479 30.251 31.823 -0.154 0.000 0.662 167 V HN 0.215 nan 8.190 nan 0.000 0.455 168 c N -0.287 118.249 118.600 -0.106 0.000 2.432 168 c HA -0.167 4.405 4.570 0.003 0.000 0.277 168 c C 2.782 177.020 174.090 0.247 0.000 1.249 168 c CA 1.400 57.737 56.329 0.013 0.000 1.725 168 c CB -0.882 41.613 42.510 -0.025 0.000 2.028 168 c HN 0.590 nan 8.230 nan 0.000 0.477 169 K N 0.723 121.226 120.400 0.173 0.000 2.057 169 K HA -0.160 4.162 4.320 0.003 0.000 0.207 169 K C 1.041 177.730 176.600 0.149 0.000 1.049 169 K CA 1.733 58.121 56.287 0.168 0.000 0.931 169 K CB -0.218 32.347 32.500 0.110 0.000 0.714 169 K HN 0.365 nan 8.250 nan 0.000 0.440 170 D N -0.078 120.397 120.400 0.124 0.000 2.363 170 D HA -0.050 4.592 4.640 0.003 0.000 0.226 170 D C 1.273 177.663 176.300 0.150 0.000 1.020 170 D CA 0.626 54.695 54.000 0.115 0.000 0.892 170 D CB 0.388 41.240 40.800 0.087 0.000 0.900 170 D HN 0.287 nan 8.370 nan 0.000 0.531 171 S N -1.889 113.942 115.700 0.218 0.000 2.524 171 S HA 0.105 4.577 4.470 0.003 0.000 0.215 171 S C 0.876 175.612 174.600 0.226 0.000 0.986 171 S CA -0.288 58.065 58.200 0.255 0.000 0.911 171 S CB 0.726 64.179 63.200 0.423 0.000 0.805 171 S HN 0.056 nan 8.310 nan 0.000 0.501 172 T N 0.202 114.881 114.554 0.208 0.000 2.864 172 T HA 0.518 4.869 4.350 0.003 0.000 0.299 172 T C -0.106 174.656 174.700 0.104 0.000 1.166 172 T CA -0.791 61.415 62.100 0.177 0.000 1.007 172 T CB 1.692 70.709 68.868 0.249 0.000 1.219 172 T HN 0.139 nan 8.240 nan 0.000 0.506 173 R N 0.971 121.504 120.500 0.056 0.000 2.290 173 R HA 0.324 4.666 4.340 0.003 0.000 0.197 173 R C 0.577 176.861 176.300 -0.026 0.000 0.913 173 R CA -0.164 55.944 56.100 0.014 0.000 1.040 173 R CB 0.200 30.497 30.300 -0.005 0.000 0.992 173 R HN 0.447 nan 8.270 nan 0.000 0.500 174 I N 2.165 122.702 120.570 -0.055 0.000 2.692 174 I HA -0.006 4.166 4.170 0.003 0.000 0.284 174 I C 0.815 176.880 176.117 -0.087 0.000 1.159 174 I CA -0.009 61.191 61.300 -0.167 0.000 1.423 174 I CB 0.410 38.150 38.000 -0.434 0.000 1.380 174 I HN 0.046 nan 8.210 nan 0.000 0.580 175 R N 6.938 127.375 120.500 -0.106 0.000 2.345 175 R HA 0.229 4.571 4.340 0.003 0.000 0.331 175 R C -0.171 176.119 176.300 -0.016 0.000 1.067 175 R CA -0.267 55.803 56.100 -0.051 0.000 0.962 175 R CB -0.083 30.176 30.300 -0.068 0.000 0.987 175 R HN 0.608 nan 8.270 nan 0.000 0.451 176 I N 1.195 121.799 120.570 0.056 0.000 2.577 176 I HA 0.472 4.644 4.170 0.003 0.000 0.300 176 I C 0.254 176.434 176.117 0.105 0.000 0.990 176 I CA -0.603 60.771 61.300 0.123 0.000 1.283 176 I CB 1.851 39.982 38.000 0.218 0.000 1.411 176 I HN 0.541 nan 8.210 nan 0.000 0.515 177 T N -0.446 114.181 114.554 0.122 0.000 2.841 177 T HA 0.369 4.721 4.350 0.003 0.000 0.276 177 T C 0.407 175.168 174.700 0.102 0.000 1.003 177 T CA -0.547 61.602 62.100 0.081 0.000 0.995 177 T CB 1.370 70.266 68.868 0.046 0.000 1.260 177 T HN 0.613 nan 8.240 nan 0.000 0.581 178 D N 0.441 120.875 120.400 0.057 0.000 2.363 178 D HA 0.035 4.677 4.640 0.003 0.000 0.220 178 D C 0.806 177.127 176.300 0.035 0.000 0.994 178 D CA 0.431 54.456 54.000 0.042 0.000 0.890 178 D CB -0.161 40.631 40.800 -0.013 0.000 0.906 178 D HN 0.421 nan 8.370 nan 0.000 0.530 179 N N 0.095 118.834 118.700 0.065 0.000 2.313 179 N HA 0.109 4.851 4.740 0.003 0.000 0.207 179 N C 0.035 175.682 175.510 0.227 0.000 1.141 179 N CA 0.214 53.322 53.050 0.097 0.000 0.830 179 N CB 0.452 38.959 38.487 0.032 0.000 1.008 179 N HN 0.266 nan 8.380 nan 0.000 0.481 180 M N 0.009 119.780 119.600 0.286 0.000 2.531 180 M HA 0.457 4.939 4.480 0.003 0.000 0.286 180 M C -1.266 175.246 176.300 0.354 0.000 1.232 180 M CA -1.011 54.462 55.300 0.289 0.000 0.877 180 M CB 2.563 35.364 32.600 0.334 0.000 1.726 180 M HN -0.040 nan 8.290 nan 0.000 0.463 181 F N -0.131 119.889 119.950 0.117 0.000 2.650 181 F HA 0.934 5.463 4.527 0.003 0.000 0.320 181 F C -0.888 174.773 175.800 -0.231 0.000 1.091 181 F CA -1.410 56.566 58.000 -0.040 0.000 0.962 181 F CB 0.888 39.796 39.000 -0.152 0.000 1.363 181 F HN 0.821 nan 8.300 nan 0.000 0.482 182 c N 1.435 119.873 118.600 -0.269 0.000 2.667 182 c HA 1.026 5.598 4.570 0.003 0.000 0.323 182 c C -0.587 173.355 174.090 -0.247 0.000 1.214 182 c CA -0.140 55.800 56.329 -0.649 0.000 1.721 182 c CB 0.804 42.514 42.510 -1.332 0.000 2.275 182 c HN 1.547 nan 8.230 nan 0.000 0.491 183 A N 1.321 124.063 122.820 -0.129 0.000 2.520 183 A HA 0.718 5.040 4.320 0.003 0.000 0.298 183 A C -1.557 176.102 177.584 0.125 0.000 1.051 183 A CA -0.430 51.595 52.037 -0.020 0.000 0.690 183 A CB 0.630 19.600 19.000 -0.050 0.000 1.281 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.369 121.785 120.300 0.192 0.000 2.346 184 Y HA 0.210 4.761 4.550 0.002 0.000 0.330 184 Y C 1.557 177.582 175.900 0.208 0.000 1.178 184 Y CA 0.411 58.609 58.100 0.162 0.000 1.331 184 Y CB 1.063 39.579 38.460 0.093 0.000 1.253 184 Y HN 0.770 nan 8.280 nan 0.000 0.529 185 K N 1.875 122.501 120.400 0.376 0.000 2.432 185 K HA -0.033 4.288 4.320 0.003 0.000 0.196 185 K C 0.140 176.849 176.600 0.182 0.000 1.038 185 K CA 0.268 56.737 56.287 0.303 0.000 0.986 185 K CB -0.017 32.624 32.500 0.234 0.000 0.782 185 K HN 0.623 nan 8.250 nan 0.000 0.485 186 K N 0.934 121.107 120.400 -0.379 0.000 2.355 186 K HA -0.266 4.056 4.320 0.003 0.000 0.431 186 K C -0.152 176.162 176.600 -0.477 0.000 1.858 186 K CA 1.168 57.111 56.287 -0.572 0.000 1.425 186 K CB -0.197 31.631 32.500 -1.120 0.000 1.203 186 K HN 0.208 nan 8.250 nan 0.000 0.676 187 R N -0.662 119.701 120.500 -0.229 0.000 2.922 187 R HA 0.777 5.119 4.340 0.003 0.000 0.256 187 R C -0.353 176.055 176.300 0.180 0.000 1.138 187 R CA -0.682 55.439 56.100 0.035 0.000 0.995 187 R CB 2.325 32.635 30.300 0.016 0.000 1.226 187 R HN 0.876 nan 8.270 nan 0.000 0.481 188 G N 0.667 109.582 108.800 0.192 0.000 2.318 188 G HA2 0.301 4.263 3.960 0.003 0.000 0.302 188 G HA3 0.301 4.263 3.960 0.003 0.000 0.302 188 G C -2.144 172.853 174.900 0.162 0.000 1.633 188 G CA -0.606 44.599 45.100 0.175 0.000 0.965 188 G HN 0.536 nan 8.290 nan 0.000 0.698 189 D N -0.760 119.718 120.400 0.129 0.000 2.710 189 D HA 0.736 5.378 4.640 0.003 0.000 0.276 189 D C 0.345 176.716 176.300 0.119 0.000 1.267 189 D CA 0.609 54.685 54.000 0.127 0.000 0.772 189 D CB 1.681 42.532 40.800 0.084 0.000 1.299 189 D HN 1.091 nan 8.370 nan 0.000 0.421 190 A N 0.014 122.912 122.820 0.130 0.000 2.249 190 A HA 0.752 5.074 4.320 0.003 0.000 0.281 190 A C 0.094 177.723 177.584 0.075 0.000 1.127 190 A CA -0.043 52.059 52.037 0.108 0.000 0.833 190 A CB 0.609 19.677 19.000 0.113 0.000 1.140 190 A HN 0.716 nan 8.150 nan 0.000 0.502 191 c N -1.600 117.045 118.600 0.075 0.000 3.266 191 c HA 0.502 5.073 4.570 0.003 0.000 0.369 191 c C -0.243 173.896 174.090 0.082 0.000 1.580 191 c CA -0.487 55.884 56.329 0.070 0.000 1.165 191 c CB 0.505 43.054 42.510 0.065 0.000 1.835 191 c HN 1.066 nan 8.230 nan 0.000 0.433 192 E N 0.270 120.518 120.200 0.079 0.000 2.608 192 E HA 0.332 4.684 4.350 0.003 0.000 0.259 192 E C 1.105 177.767 176.600 0.103 0.000 0.951 192 E CA 1.637 58.090 56.400 0.088 0.000 0.945 192 E CB 0.075 29.818 29.700 0.072 0.000 0.916 192 E HN 1.610 nan 8.360 nan 0.000 0.477 193 G N 4.471 113.344 108.800 0.121 0.000 2.241 193 G HA2 -0.260 3.701 3.960 0.003 0.000 0.244 193 G HA3 -0.260 3.701 3.960 0.003 0.000 0.244 193 G C 0.605 175.602 174.900 0.163 0.000 0.998 193 G CA 0.330 45.514 45.100 0.140 0.000 0.621 193 G HN 0.691 nan 8.290 nan 0.000 0.519 194 D N 1.034 121.520 120.400 0.143 0.000 2.348 194 D HA 0.187 4.829 4.640 0.003 0.000 0.211 194 D C 1.401 177.789 176.300 0.146 0.000 0.998 194 D CA 0.690 54.774 54.000 0.139 0.000 0.873 194 D CB 0.105 40.973 40.800 0.113 0.000 0.925 194 D HN 0.380 nan 8.370 nan 0.000 0.524 195 S N -0.477 115.319 115.700 0.159 0.000 2.554 195 S HA 0.239 4.711 4.470 0.003 0.000 0.290 195 S C 1.617 176.279 174.600 0.104 0.000 1.309 195 S CA 0.911 59.211 58.200 0.166 0.000 1.047 195 S CB 0.827 64.158 63.200 0.218 0.000 0.828 195 S HN 0.486 nan 8.310 nan 0.000 0.509 196 G N 1.738 110.584 108.800 0.077 0.000 2.234 196 G HA2 -0.206 3.755 3.960 0.003 0.000 0.260 196 G HA3 -0.206 3.755 3.960 0.003 0.000 0.260 196 G C 0.437 175.419 174.900 0.136 0.000 0.987 196 G CA 0.071 45.211 45.100 0.067 0.000 0.625 196 G HN 1.155 nan 8.290 nan 0.000 0.532 197 G N 0.896 109.791 108.800 0.159 0.000 2.606 197 G HA2 0.567 4.528 3.960 0.003 0.000 0.252 197 G HA3 0.567 4.528 3.960 0.003 0.000 0.252 197 G C -1.848 173.181 174.900 0.215 0.000 1.206 197 G CA -0.227 44.979 45.100 0.176 0.000 0.861 197 G HN 0.343 nan 8.290 nan 0.000 0.561 198 P HA 0.218 nan 4.420 nan 0.000 0.280 198 P C -1.269 176.190 177.300 0.266 0.000 1.244 198 P CA -0.306 62.932 63.100 0.231 0.000 0.784 198 P CB 1.207 33.027 31.700 0.199 0.000 0.913 199 F N 5.438 125.469 119.950 0.136 0.000 2.388 199 F HA 0.420 4.948 4.527 0.002 0.000 0.358 199 F C -0.567 175.287 175.800 0.091 0.000 1.122 199 F CA -0.549 57.490 58.000 0.064 0.000 1.056 199 F CB 0.953 39.900 39.000 -0.088 0.000 1.155 199 F HN 0.198 nan 8.300 nan 0.000 0.461 200 V N 4.300 124.098 119.914 -0.193 0.000 2.960 200 V HA 0.711 4.833 4.120 0.003 0.000 0.315 200 V C -0.739 175.361 176.094 0.010 0.000 1.087 200 V CA -1.011 61.298 62.300 0.014 0.000 0.982 200 V CB 2.043 33.921 31.823 0.091 0.000 1.039 200 V HN 0.888 nan 8.190 nan 0.000 0.437 201 M N 2.119 121.804 119.600 0.142 0.000 2.572 201 M HA 0.558 5.039 4.480 0.003 0.000 0.299 201 M C -0.876 175.368 176.300 -0.093 0.000 1.205 201 M CA -0.595 54.728 55.300 0.039 0.000 0.876 201 M CB 2.860 35.463 32.600 0.005 0.000 1.728 201 M HN 0.792 nan 8.290 nan 0.000 0.458 202 K N 0.943 121.058 120.400 -0.475 0.000 2.263 202 K HA 0.375 4.697 4.320 0.003 0.000 0.272 202 K C 0.186 176.563 176.600 -0.371 0.000 1.033 202 K CA -0.186 55.601 56.287 -0.834 0.000 0.884 202 K CB 1.619 33.259 32.500 -1.435 0.000 1.107 202 K HN 0.747 nan 8.250 nan 0.000 0.460 203 S N 3.750 119.352 115.700 -0.163 0.000 2.159 203 S HA -0.184 4.288 4.470 0.003 0.000 0.163 203 S C 0.813 175.326 174.600 -0.145 0.000 1.394 203 S CA 1.381 59.520 58.200 -0.102 0.000 2.434 203 S CB -0.462 62.755 63.200 0.030 0.000 0.341 203 S HN 1.027 nan 8.310 nan 0.000 0.348 204 N N 0.615 119.308 118.700 -0.013 0.000 2.300 204 N HA -0.378 4.364 4.740 0.003 0.000 0.235 204 N C 0.006 175.509 175.510 -0.012 0.000 1.305 204 N CA 1.154 54.206 53.050 0.004 0.000 0.781 204 N CB -1.614 36.900 38.487 0.045 0.000 1.217 204 N HN 0.667 nan 8.380 nan 0.000 0.603 205 N N -1.276 117.392 118.700 -0.054 0.000 2.713 205 N HA -0.189 4.552 4.740 0.003 0.000 0.251 205 N C -0.775 174.655 175.510 -0.134 0.000 1.117 205 N CA 1.506 54.494 53.050 -0.104 0.000 0.770 205 N CB -0.555 37.895 38.487 -0.061 0.000 1.137 205 N HN 0.580 nan 8.380 nan 0.000 0.566 206 R N -1.062 119.375 120.500 -0.106 0.000 2.643 206 R HA 0.432 4.774 4.340 0.003 0.000 0.272 206 R C -0.483 175.642 176.300 -0.291 0.000 0.995 206 R CA -0.549 55.459 56.100 -0.153 0.000 1.032 206 R CB 0.694 30.860 30.300 -0.224 0.000 1.126 206 R HN 0.100 nan 8.270 nan 0.000 0.505 207 W N 1.214 122.355 121.300 -0.264 0.000 2.365 207 W HA 0.297 4.959 4.660 0.004 0.000 0.316 207 W C -0.545 175.634 176.519 -0.566 0.000 1.164 207 W CA 0.003 57.166 57.345 -0.302 0.000 1.204 207 W CB 0.633 29.876 29.460 -0.362 0.000 1.213 207 W HN 0.383 nan 8.180 nan 0.000 0.539 208 Y N 1.314 121.592 120.300 -0.038 0.000 2.393 208 Y HA 0.229 4.781 4.550 0.003 0.000 0.341 208 Y C 0.142 176.007 175.900 -0.058 0.000 0.988 208 Y CA -1.261 56.796 58.100 -0.071 0.000 1.078 208 Y CB 1.871 40.298 38.460 -0.054 0.000 1.203 208 Y HN 0.295 nan 8.280 nan 0.000 0.453 209 Q N 3.453 123.297 119.800 0.073 0.000 2.349 209 Q HA 0.216 4.557 4.340 0.003 0.000 0.254 209 Q C -0.035 176.091 176.000 0.210 0.000 0.980 209 Q CA -0.429 55.428 55.803 0.091 0.000 0.924 209 Q CB 0.665 29.422 28.738 0.031 0.000 1.209 209 Q HN 0.764 nan 8.270 nan 0.000 0.445 210 M N 1.943 121.713 119.600 0.284 0.000 2.486 210 M HA 0.274 4.756 4.480 0.003 0.000 0.264 210 M C 0.749 177.289 176.300 0.400 0.000 1.125 210 M CA 0.572 56.038 55.300 0.276 0.000 1.144 210 M CB 0.034 32.763 32.600 0.215 0.000 1.353 210 M HN 0.574 nan 8.290 nan 0.000 0.466 211 G N 0.101 109.200 108.800 0.499 0.000 2.725 211 G HA2 0.746 4.707 3.960 0.003 0.000 0.288 211 G HA3 0.746 4.707 3.960 0.003 0.000 0.288 211 G C -1.462 173.639 174.900 0.334 0.000 1.399 211 G CA -0.570 44.762 45.100 0.386 0.000 0.859 211 G HN 0.128 nan 8.290 nan 0.000 0.479 212 I N 0.571 121.304 120.570 0.271 0.000 2.466 212 I HA 0.241 4.412 4.170 0.003 0.000 0.289 212 I C -0.044 176.208 176.117 0.225 0.000 1.026 212 I CA -1.011 60.438 61.300 0.249 0.000 1.078 212 I CB 2.391 40.499 38.000 0.180 0.000 1.249 212 I HN 0.151 nan 8.210 nan 0.000 0.429 213 V N 5.090 125.142 119.914 0.230 0.000 2.539 213 V HA -0.060 4.061 4.120 0.003 0.000 0.300 213 V C 0.895 177.008 176.094 0.031 0.000 1.019 213 V CA 0.875 63.179 62.300 0.007 0.000 1.160 213 V CB 0.675 32.561 31.823 0.106 0.000 0.901 213 V HN 0.984 nan 8.190 nan 0.000 0.481 214 S N 5.135 120.784 115.700 -0.086 0.000 3.148 214 S HA 0.318 4.790 4.470 0.003 0.000 0.246 214 S C -0.034 174.713 174.600 0.244 0.000 1.041 214 S CA -0.034 58.285 58.200 0.198 0.000 0.813 214 S CB 0.563 63.888 63.200 0.208 0.000 0.813 214 S HN 0.879 nan 8.310 nan 0.000 0.546 215 W N 0.036 121.294 121.300 -0.070 0.000 3.005 215 W HA 0.657 5.318 4.660 0.002 0.000 0.343 215 W C -0.576 175.942 176.519 -0.002 0.000 1.243 215 W CA -0.635 56.668 57.345 -0.069 0.000 1.186 215 W CB 0.420 29.815 29.460 -0.109 0.000 1.453 215 W HN 0.494 nan 8.180 nan 0.000 0.575 216 G N 0.383 109.387 108.800 0.341 0.000 2.523 216 G HA2 0.487 4.448 3.960 0.003 0.000 0.291 216 G HA3 0.487 4.448 3.960 0.003 0.000 0.291 216 G C -2.063 173.000 174.900 0.272 0.000 1.450 216 G CA -0.828 44.407 45.100 0.225 0.000 0.790 216 G HN 0.510 nan 8.290 nan 0.000 0.496 220 c N 0.812 119.434 118.600 0.036 0.000 3.370 220 c HA 0.786 5.358 4.570 0.003 0.000 0.190 220 c C 0.075 174.181 174.090 0.027 0.000 1.647 220 c CA -0.680 55.670 56.329 0.036 0.000 1.277 220 c CB -1.373 41.163 42.510 0.044 0.000 2.037 220 c HN 0.616 nan 8.230 nan 0.000 0.537 221 R N 0.364 120.848 120.500 -0.026 0.000 3.513 221 R HA 0.111 4.453 4.340 0.003 0.000 0.243 221 R C -2.119 174.137 176.300 -0.073 0.000 1.033 221 R CA -0.617 55.463 56.100 -0.032 0.000 1.083 221 R CB 0.825 31.114 30.300 -0.019 0.000 1.246 221 R HN 0.234 nan 8.270 nan 0.000 0.526 222 D N 0.600 120.970 120.400 -0.051 0.000 2.493 222 D HA 0.206 4.848 4.640 0.003 0.000 0.240 222 D C 1.441 177.686 176.300 -0.093 0.000 1.142 222 D CA 2.339 56.302 54.000 -0.063 0.000 0.872 222 D CB 0.580 41.368 40.800 -0.021 0.000 1.173 222 D HN 0.763 nan 8.370 nan 0.000 0.467 223 G N 1.385 110.093 108.800 -0.154 0.000 2.184 223 G HA2 -0.258 3.704 3.960 0.003 0.000 0.264 223 G HA3 -0.258 3.704 3.960 0.003 0.000 0.264 223 G C 0.358 175.096 174.900 -0.270 0.000 0.975 223 G CA 0.239 45.259 45.100 -0.134 0.000 0.642 223 G HN 0.421 nan 8.290 nan 0.000 0.536 224 K N -0.754 119.384 120.400 -0.437 0.000 2.295 224 K HA 0.787 5.109 4.320 0.003 0.000 0.239 224 K C -0.913 175.246 176.600 -0.736 0.000 0.991 224 K CA -0.663 55.414 56.287 -0.349 0.000 0.845 224 K CB 1.703 34.144 32.500 -0.099 0.000 1.197 224 K HN 0.174 nan 8.250 nan 0.000 0.441 225 Y N -1.550 118.761 120.300 0.018 0.000 2.553 225 Y HA 0.428 4.980 4.550 0.004 0.000 0.347 225 Y C 0.668 176.452 175.900 -0.194 0.000 1.019 225 Y CA -1.061 56.972 58.100 -0.111 0.000 1.032 225 Y CB 2.000 40.309 38.460 -0.251 0.000 1.284 225 Y HN 0.694 nan 8.280 nan 0.000 0.466 226 G N 0.942 109.699 108.800 -0.072 0.000 2.420 226 G HA2 0.503 4.465 3.960 0.003 0.000 0.284 226 G HA3 0.503 4.465 3.960 0.003 0.000 0.284 226 G C -1.519 173.004 174.900 -0.628 0.000 1.177 226 G CA -0.173 44.781 45.100 -0.244 0.000 0.841 226 G HN 0.316 nan 8.290 nan 0.000 0.527 227 F N -0.074 119.342 119.950 -0.889 0.000 2.492 227 F HA 0.584 5.113 4.527 0.002 0.000 0.327 227 F C -0.500 174.630 175.800 -1.117 0.000 1.079 227 F CA -0.427 56.977 58.000 -0.992 0.000 0.967 227 F CB 2.220 40.245 39.000 -1.625 0.000 1.169 227 F HN 0.320 nan 8.300 nan 0.000 0.472 228 Y N -0.093 119.861 120.300 -0.577 0.000 2.477 228 Y HA 0.378 4.930 4.550 0.003 0.000 0.347 228 Y C 0.102 175.756 175.900 -0.410 0.000 0.981 228 Y CA -1.329 56.400 58.100 -0.617 0.000 1.033 228 Y CB 1.811 39.489 38.460 -1.305 0.000 1.245 228 Y HN 0.424 nan 8.280 nan 0.000 0.455 229 T N 2.862 117.411 114.554 -0.009 0.000 2.888 229 T HA -0.059 4.293 4.350 0.003 0.000 0.301 229 T C -0.180 174.640 174.700 0.200 0.000 1.001 229 T CA 0.025 62.194 62.100 0.115 0.000 1.147 229 T CB -0.149 68.805 68.868 0.143 0.000 0.931 229 T HN 0.462 nan 8.240 nan 0.000 0.541 230 H N 4.248 123.442 119.070 0.208 0.000 3.004 230 H HA 0.174 4.732 4.556 0.003 0.000 0.267 230 H C 0.909 176.391 175.328 0.257 0.000 1.165 230 H CA -0.463 55.793 56.048 0.348 0.000 1.450 230 H CB 0.097 30.037 29.762 0.296 0.000 1.488 230 H HN 0.386 nan 8.280 nan 0.000 0.478 231 V N 6.075 126.232 119.914 0.406 0.000 2.358 231 V HA -0.261 3.861 4.120 0.003 0.000 0.246 231 V C 2.197 178.497 176.094 0.344 0.000 1.047 231 V CA 1.635 64.134 62.300 0.330 0.000 1.035 231 V CB -0.865 31.129 31.823 0.286 0.000 0.658 231 V HN 0.596 nan 8.190 nan 0.000 0.452 232 F N 1.315 121.459 119.950 0.325 0.000 2.202 232 F HA -0.146 4.382 4.527 0.003 0.000 0.301 232 F C 2.497 178.409 175.800 0.187 0.000 1.082 232 F CA 1.528 59.672 58.000 0.240 0.000 1.313 232 F CB -0.270 38.859 39.000 0.215 0.000 1.024 232 F HN -0.017 nan 8.300 nan 0.000 0.495 233 R N 0.124 120.603 120.500 -0.036 0.000 2.237 233 R HA -0.003 4.339 4.340 0.003 0.000 0.219 233 R C 1.471 177.682 176.300 -0.148 0.000 1.080 233 R CA 0.916 56.864 56.100 -0.253 0.000 0.995 233 R CB -0.461 29.672 30.300 -0.279 0.000 0.875 233 R HN 0.371 nan 8.270 nan 0.000 0.462 234 L N -0.135 121.081 121.223 -0.012 0.000 2.857 234 L HA 0.192 4.533 4.340 0.003 0.000 0.249 234 L C 1.954 178.917 176.870 0.154 0.000 1.172 234 L CA -0.080 54.822 54.840 0.103 0.000 0.980 234 L CB 0.202 42.352 42.059 0.152 0.000 1.299 234 L HN -0.082 nan 8.230 nan 0.000 0.535 235 K N 1.530 121.922 120.400 -0.014 0.000 2.147 235 K HA -0.201 4.120 4.320 0.003 0.000 0.205 235 K C 2.428 179.029 176.600 0.001 0.000 1.049 235 K CA 1.631 57.918 56.287 0.000 0.000 0.936 235 K CB 0.149 32.603 32.500 -0.078 0.000 0.722 235 K HN 0.324 nan 8.250 nan 0.000 0.446 236 K N 0.292 120.681 120.400 -0.017 0.000 2.097 236 K HA -0.198 4.123 4.320 0.003 0.000 0.206 236 K C 1.462 178.095 176.600 0.055 0.000 1.049 236 K CA 1.581 57.872 56.287 0.006 0.000 0.933 236 K CB -1.274 31.231 32.500 0.009 0.000 0.717 236 K HN 0.553 nan 8.250 nan 0.000 0.442 237 W N 0.684 121.972 121.300 -0.020 0.000 2.381 237 W HA -0.023 4.639 4.660 0.003 0.000 0.301 237 W C 1.655 178.141 176.519 -0.054 0.000 1.205 237 W CA 1.403 58.735 57.345 -0.021 0.000 1.285 237 W CB -0.035 29.453 29.460 0.047 0.000 1.133 237 W HN 0.225 nan 8.180 nan 0.000 0.521 238 I N 0.816 121.301 120.570 -0.141 0.000 2.127 238 I HA -0.415 3.757 4.170 0.003 0.000 0.241 238 I C 2.601 178.447 176.117 -0.452 0.000 1.075 238 I CA 2.019 63.081 61.300 -0.397 0.000 1.334 238 I CB -0.877 37.069 38.000 -0.091 0.000 1.040 238 I HN 0.088 nan 8.210 nan 0.000 0.405 239 Q N 0.458 120.103 119.800 -0.259 0.000 2.096 239 Q HA -0.285 4.056 4.340 0.003 0.000 0.204 239 Q C 2.269 178.103 176.000 -0.276 0.000 0.982 239 Q CA 1.760 57.425 55.803 -0.230 0.000 0.850 239 Q CB -0.233 28.433 28.738 -0.120 0.000 0.901 239 Q HN 0.401 nan 8.270 nan 0.000 0.422 240 K N 0.471 120.707 120.400 -0.274 0.000 2.009 240 K HA -0.180 4.142 4.320 0.003 0.000 0.210 240 K C 2.010 178.404 176.600 -0.343 0.000 1.049 240 K CA 1.522 57.653 56.287 -0.259 0.000 0.929 240 K CB -0.075 32.305 32.500 -0.200 0.000 0.714 240 K HN 0.040 nan 8.250 nan 0.000 0.440 241 V N 1.630 121.223 119.914 -0.535 0.000 2.295 241 V HA -0.272 3.850 4.120 0.003 0.000 0.246 241 V C 2.328 178.160 176.094 -0.437 0.000 1.049 241 V CA 1.912 63.916 62.300 -0.494 0.000 1.024 241 V CB -0.327 30.915 31.823 -0.969 0.000 0.648 241 V HN 0.335 nan 8.190 nan 0.000 0.447 242 I N -0.039 120.134 120.570 -0.662 0.000 2.202 242 I HA -0.201 3.971 4.170 0.003 0.000 0.242 242 I C 2.248 178.236 176.117 -0.216 0.000 1.091 242 I CA 1.510 62.443 61.300 -0.612 0.000 1.368 242 I CB -0.523 37.015 38.000 -0.770 0.000 1.058 242 I HN 0.298 nan 8.210 nan 0.000 0.410 243 D N 0.315 120.582 120.400 -0.222 0.000 2.144 243 D HA -0.243 4.398 4.640 0.003 0.000 0.199 243 D C 2.071 178.266 176.300 -0.176 0.000 0.984 243 D CA 1.167 55.076 54.000 -0.151 0.000 0.834 243 D CB -0.207 40.505 40.800 -0.147 0.000 0.955 243 D HN 0.423 nan 8.370 nan 0.000 0.465 244 Q N -1.300 118.325 119.800 -0.291 0.000 2.354 244 Q HA -0.019 4.323 4.340 0.003 0.000 0.203 244 Q C 0.705 176.319 176.000 -0.643 0.000 0.933 244 Q CA 0.615 56.103 55.803 -0.525 0.000 0.901 244 Q CB 0.221 28.503 28.738 -0.761 0.000 1.007 244 Q HN 0.210 nan 8.270 nan 0.000 0.495 245 F N -1.195 118.745 119.950 -0.016 0.000 2.767 245 F HA 0.414 4.943 4.527 0.003 0.000 0.323 245 F C 0.905 176.837 175.800 0.220 0.000 1.091 245 F CA 0.441 58.506 58.000 0.107 0.000 1.192 245 F CB 1.529 40.586 39.000 0.095 0.000 1.056 245 F HN 0.154 nan 8.300 nan 0.000 0.571 246 G N 0.379 109.399 108.800 0.367 0.000 2.342 246 G HA2 0.402 4.364 3.960 0.003 0.000 0.220 246 G HA3 0.402 4.364 3.960 0.003 0.000 0.220 246 G C -0.860 174.365 174.900 0.543 0.000 1.243 246 G CA -0.004 45.290 45.100 0.322 0.000 1.083 246 G HN 0.560 nan 8.290 nan 0.000 0.500 247 E N 0.000 120.451 120.200 0.419 0.000 2.725 247 E HA 0.000 4.352 4.350 0.003 0.000 0.291 247 E CA 0.000 nan 56.400 nan 0.000 0.976 247 E CB 0.000 nan 29.700 nan 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440