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 1mue_1_B DATA FIRST_RESID 4 DATA SEQUENCE NXXXXXXXXX XXIVEGSRAE IGMSPLQVML FRSPQELLcG ASLISDRWVL DATA SEQUENCE TAAHcLTEND LLVRIGKHSR TRYRNIEKIS YLKKIYIHPR YNWENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETALQAG YKGRVTGWGN LKEXXXGQPS DATA SEQUENCE VLQVVNLPIV ERPVcKDSTR IRITDNMFcA GKPRGDAcEG DSGGPFVMKS DATA SEQUENCE PNRWYQMGIV SWGEXGcDDG KYGFYTHVFR LKKWIQKVID QFG 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.500 175.510 -0.017 0.000 1.280 4 N CA 0.000 53.053 53.050 0.005 0.000 0.885 4 N CB 0.000 38.517 38.487 0.051 0.000 1.341 17 V N 5.550 125.496 119.914 0.054 0.000 2.398 17 V HA 0.474 4.557 4.120 -0.061 0.000 0.286 17 V C 0.642 176.767 176.094 0.052 0.000 1.026 17 V CA -0.296 62.034 62.300 0.050 0.000 0.868 17 V CB 1.444 33.297 31.823 0.051 0.000 0.982 17 V HN 0.867 nan 8.190 nan 0.000 0.443 18 E N 1.705 121.929 120.200 0.040 0.000 2.791 18 E HA -0.177 4.136 4.350 -0.061 0.000 0.271 18 E C 0.552 177.176 176.600 0.039 0.000 1.044 18 E CA 1.033 57.455 56.400 0.036 0.000 0.814 18 E CB -1.143 28.581 29.700 0.040 0.000 1.400 18 E HN 0.982 nan 8.360 nan 0.000 0.423 19 G N -0.078 108.742 108.800 0.033 0.000 2.583 19 G HA2 0.520 4.443 3.960 -0.061 0.000 0.280 19 G HA3 0.520 4.443 3.960 -0.061 0.000 0.280 19 G C 0.447 175.354 174.900 0.012 0.000 1.376 19 G CA 0.223 45.337 45.100 0.024 0.000 1.043 19 G HN 0.359 nan 8.290 nan 0.000 0.538 20 S N -1.765 113.936 115.700 0.001 0.000 3.073 20 S HA 0.209 4.642 4.470 -0.061 0.000 0.252 20 S C 0.853 175.447 174.600 -0.009 0.000 0.953 20 S CA -0.523 57.678 58.200 0.002 0.000 1.105 20 S CB 0.403 63.607 63.200 0.007 0.000 1.070 20 S HN 0.423 nan 8.310 nan 0.000 0.574 21 R N 1.776 122.263 120.500 -0.023 0.000 2.404 21 R HA 0.553 4.856 4.340 -0.061 0.000 0.236 21 R C 0.345 176.600 176.300 -0.076 0.000 1.044 21 R CA 0.514 56.595 56.100 -0.032 0.000 1.133 21 R CB 0.059 30.345 30.300 -0.022 0.000 1.142 21 R HN 0.582 nan 8.270 nan 0.000 0.512 22 A N 0.539 123.377 122.820 0.030 0.000 2.608 22 A HA 0.380 4.663 4.320 -0.061 0.000 0.292 22 A C -1.092 176.571 177.584 0.131 0.000 1.066 22 A CA -0.835 51.227 52.037 0.041 0.000 0.676 22 A CB 1.266 20.263 19.000 -0.006 0.000 1.277 22 A HN 0.159 nan 8.150 nan 0.000 0.413 23 E N 0.817 121.041 120.200 0.040 0.000 2.345 23 E HA 0.378 4.691 4.350 -0.061 0.000 0.259 23 E C -0.219 176.351 176.600 -0.050 0.000 1.117 23 E CA -0.720 55.681 56.400 0.002 0.000 0.913 23 E CB 0.744 30.431 29.700 -0.021 0.000 1.057 23 E HN 0.486 nan 8.360 nan 0.000 0.432 24 I N 1.679 122.161 120.570 -0.147 0.000 2.710 24 I HA -0.021 4.112 4.170 -0.061 0.000 0.286 24 I C 1.493 177.597 176.117 -0.022 0.000 1.181 24 I CA 0.999 62.192 61.300 -0.178 0.000 1.430 24 I CB -0.274 37.634 38.000 -0.153 0.000 1.367 24 I HN 0.928 nan 8.210 nan 0.000 0.577 25 G N 5.334 114.169 108.800 0.057 0.000 2.155 25 G HA2 -0.355 3.568 3.960 -0.061 0.000 0.257 25 G HA3 -0.355 3.568 3.960 -0.061 0.000 0.257 25 G C 1.014 175.877 174.900 -0.063 0.000 0.983 25 G CA 0.710 45.829 45.100 0.032 0.000 0.676 25 G HN 0.639 nan 8.290 nan 0.000 0.528 26 M N -0.002 119.552 119.600 -0.076 0.000 2.229 26 M HA 0.107 4.550 4.480 -0.061 0.000 0.264 26 M C 0.746 176.885 176.300 -0.268 0.000 1.063 26 M CA 1.948 57.154 55.300 -0.157 0.000 1.114 26 M CB 0.197 32.722 32.600 -0.125 0.000 1.387 26 M HN 0.193 nan 8.290 nan 0.000 0.420 27 S N 0.645 116.227 115.700 -0.196 0.000 2.204 27 S HA 0.275 4.708 4.470 -0.061 0.000 0.147 27 S C -1.983 172.554 174.600 -0.106 0.000 1.711 27 S CA -1.061 57.002 58.200 -0.228 0.000 1.274 27 S CB 1.003 64.065 63.200 -0.230 0.000 1.257 27 S HN 0.292 nan 8.310 nan 0.000 0.404 28 P HA -0.003 nan 4.420 nan 0.000 0.221 28 P C 0.573 177.884 177.300 0.019 0.000 1.150 28 P CA 0.804 63.906 63.100 0.003 0.000 0.800 28 P CB 0.563 32.260 31.700 -0.006 0.000 0.787 29 L N -4.272 116.906 121.223 -0.075 0.000 8.299 29 L HA -0.101 4.202 4.340 -0.061 0.000 0.053 29 L C -0.728 176.101 176.870 -0.067 0.000 1.603 29 L CA -0.308 54.553 54.840 0.034 0.000 1.103 29 L CB -1.450 40.592 42.059 -0.029 0.000 3.154 29 L HN 0.037 nan 8.230 nan 0.000 1.302 30 Q N 0.530 120.349 119.800 0.032 0.000 2.268 30 Q HA 0.716 5.019 4.340 -0.061 0.000 0.266 30 Q C -1.750 174.366 176.000 0.192 0.000 1.006 30 Q CA -0.341 55.498 55.803 0.059 0.000 0.824 30 Q CB 2.443 31.143 28.738 -0.062 0.000 1.306 30 Q HN 0.313 nan 8.270 nan 0.000 0.424 31 V N 4.262 124.314 119.914 0.231 0.000 2.769 31 V HA 0.604 4.687 4.120 -0.061 0.000 0.312 31 V C -0.439 175.873 176.094 0.363 0.000 1.061 31 V CA -0.818 61.640 62.300 0.263 0.000 0.931 31 V CB 2.029 33.963 31.823 0.185 0.000 1.010 31 V HN 0.955 nan 8.190 nan 0.000 0.433 32 M N 4.644 124.409 119.600 0.276 0.000 2.227 32 M HA 0.549 4.993 4.480 -0.061 0.000 0.335 32 M C -1.561 174.831 176.300 0.152 0.000 1.053 32 M CA -0.560 54.860 55.300 0.200 0.000 0.973 32 M CB 1.128 33.615 32.600 -0.187 0.000 1.623 32 M HN 0.543 nan 8.290 nan 0.000 0.434 33 L N 5.665 126.991 121.223 0.171 0.000 2.278 33 L HA 0.384 4.687 4.340 -0.061 0.000 0.287 33 L C -1.241 175.737 176.870 0.180 0.000 1.072 33 L CA -0.232 54.695 54.840 0.144 0.000 0.819 33 L CB 0.623 42.743 42.059 0.101 0.000 1.176 33 L HN 0.650 nan 8.230 nan 0.000 0.435 34 F N 4.614 124.557 119.950 -0.011 0.000 2.467 34 F HA 0.475 4.978 4.527 -0.040 0.000 0.336 34 F C 0.428 176.215 175.800 -0.022 0.000 1.123 34 F CA -0.562 57.420 58.000 -0.029 0.000 0.964 34 F CB 1.226 40.198 39.000 -0.046 0.000 1.136 34 F HN 0.400 nan 8.300 nan 0.000 0.447 35 R N 1.712 121.894 120.500 -0.530 0.000 2.542 35 R HA 0.443 4.746 4.340 -0.061 0.000 0.227 35 R C -0.299 175.699 176.300 -0.504 0.000 1.257 35 R CA -0.560 55.304 56.100 -0.393 0.000 1.053 35 R CB 0.636 30.747 30.300 -0.315 0.000 1.463 35 R HN 0.663 nan 8.270 nan 0.000 0.550 36 S N 2.602 118.227 115.700 -0.126 0.000 2.506 36 S HA 0.111 4.544 4.470 -0.061 0.000 0.291 36 S C -1.859 172.681 174.600 -0.101 0.000 1.230 36 S CA -0.997 57.143 58.200 -0.099 0.000 1.107 36 S CB 0.417 63.580 63.200 -0.061 0.000 0.942 36 S HN 0.383 nan 8.310 nan 0.000 0.502 37 P HA 0.110 nan 4.420 nan 0.000 0.274 37 P C -0.771 176.406 177.300 -0.205 0.000 1.246 37 P CA -0.567 62.465 63.100 -0.114 0.000 0.795 37 P CB 0.530 32.177 31.700 -0.088 0.000 1.006 38 Q N 1.443 121.127 119.800 -0.195 0.000 2.286 38 Q HA 0.148 4.451 4.340 -0.061 0.000 0.265 38 Q C 0.313 176.041 176.000 -0.454 0.000 1.080 38 Q CA 0.502 56.076 55.803 -0.382 0.000 0.906 38 Q CB 0.455 29.204 28.738 0.017 0.000 1.227 38 Q HN 0.562 nan 8.270 nan 0.000 0.409 39 E N 1.102 120.796 120.200 -0.844 0.000 2.390 39 E HA 0.345 4.658 4.350 -0.061 0.000 0.280 39 E C -1.368 175.000 176.600 -0.386 0.000 0.992 39 E CA -1.037 55.113 56.400 -0.417 0.000 0.790 39 E CB 0.889 30.463 29.700 -0.210 0.000 1.248 39 E HN 0.274 nan 8.360 nan 0.000 0.447 40 L N 2.963 124.166 121.223 -0.035 0.000 2.418 40 L HA 0.201 4.505 4.340 -0.061 0.000 0.274 40 L C -0.269 176.617 176.870 0.027 0.000 1.135 40 L CA 0.182 55.071 54.840 0.082 0.000 0.870 40 L CB 0.295 42.422 42.059 0.113 0.000 1.154 40 L HN 0.838 nan 8.230 nan 0.000 0.462 41 L N 3.797 125.039 121.223 0.032 0.000 2.200 41 L HA 0.212 4.515 4.340 -0.061 0.000 0.200 41 L C 0.451 177.359 176.870 0.063 0.000 1.072 41 L CA 0.291 55.145 54.840 0.023 0.000 0.787 41 L CB 0.129 42.185 42.059 -0.005 0.000 0.957 41 L HN 0.647 nan 8.230 nan 0.000 0.459 42 c N -2.062 116.596 118.600 0.098 0.000 3.249 42 c HA 0.575 5.108 4.570 -0.061 0.000 0.350 42 c C 0.319 174.517 174.090 0.181 0.000 1.431 42 c CA -1.005 55.392 56.329 0.114 0.000 1.209 42 c CB 0.983 43.519 42.510 0.043 0.000 1.546 42 c HN 0.437 nan 8.230 nan 0.000 0.450 43 G N -0.011 108.900 108.800 0.185 0.000 2.522 43 G HA2 0.885 4.808 3.960 -0.061 0.000 0.304 43 G HA3 0.885 4.808 3.960 -0.061 0.000 0.304 43 G C -0.617 174.386 174.900 0.171 0.000 1.210 43 G CA 0.445 45.682 45.100 0.228 0.000 0.960 43 G HN 1.697 nan 8.290 nan 0.000 0.497 44 A N -0.988 121.939 122.820 0.177 0.000 2.511 44 A HA 0.844 5.127 4.320 -0.061 0.000 0.293 44 A C -0.461 177.214 177.584 0.152 0.000 1.098 44 A CA 0.184 52.314 52.037 0.156 0.000 0.643 44 A CB 0.959 20.051 19.000 0.153 0.000 1.302 44 A HN 2.156 nan 8.150 nan 0.000 0.446 45 S N -0.725 115.064 115.700 0.149 0.000 2.546 45 S HA 0.683 5.116 4.470 -0.061 0.000 0.274 45 S C -1.334 173.348 174.600 0.137 0.000 1.121 45 S CA -0.549 57.730 58.200 0.131 0.000 0.887 45 S CB 1.416 64.690 63.200 0.123 0.000 1.094 45 S HN 1.851 nan 8.310 nan 0.000 0.474 46 L N 3.295 124.584 121.223 0.110 0.000 2.265 46 L HA 0.569 4.873 4.340 -0.061 0.000 0.288 46 L C 0.550 177.471 176.870 0.085 0.000 1.058 46 L CA -0.401 54.507 54.840 0.114 0.000 0.809 46 L CB 0.589 42.701 42.059 0.088 0.000 1.179 46 L HN 0.867 nan 8.230 nan 0.000 0.429 47 I N 1.052 121.703 120.570 0.136 0.000 4.139 47 I HA 0.406 4.539 4.170 -0.061 0.000 0.335 47 I C 0.316 176.502 176.117 0.115 0.000 1.327 47 I CA 0.228 61.591 61.300 0.105 0.000 1.112 47 I CB 0.068 38.140 38.000 0.121 0.000 1.058 47 I HN 0.597 nan 8.210 nan 0.000 0.396 48 S N 0.499 116.317 115.700 0.197 0.000 2.655 48 S HA 0.172 4.605 4.470 -0.061 0.000 0.266 48 S C -0.112 174.706 174.600 0.364 0.000 1.149 48 S CA -0.036 58.326 58.200 0.270 0.000 0.818 48 S CB 0.945 64.332 63.200 0.311 0.000 1.130 48 S HN 0.269 nan 8.310 nan 0.000 0.476 49 D N -0.339 120.302 120.400 0.401 0.000 2.371 49 D HA 0.029 4.632 4.640 -0.061 0.000 0.221 49 D C 1.115 177.490 176.300 0.125 0.000 0.986 49 D CA 0.578 54.733 54.000 0.258 0.000 0.899 49 D CB -0.139 40.618 40.800 -0.073 0.000 0.902 49 D HN 0.460 nan 8.370 nan 0.000 0.530 50 R N -1.782 118.798 120.500 0.132 0.000 2.521 50 R HA 0.245 4.548 4.340 -0.061 0.000 0.289 50 R C -1.006 175.172 176.300 -0.203 0.000 0.936 50 R CA -0.232 55.823 56.100 -0.074 0.000 1.089 50 R CB 0.423 30.623 30.300 -0.166 0.000 1.348 50 R HN -0.002 nan 8.270 nan 0.000 0.536 51 W N -0.171 121.189 121.300 0.100 0.000 2.736 51 W HA 0.619 5.242 4.660 -0.061 0.000 0.335 51 W C -0.887 175.695 176.519 0.105 0.000 1.059 51 W CA -0.824 56.581 57.345 0.100 0.000 1.226 51 W CB 1.910 31.421 29.460 0.084 0.000 1.416 51 W HN -0.392 nan 8.180 nan 0.000 0.505 52 V N 4.219 124.358 119.914 0.374 0.000 2.656 52 V HA 0.464 4.547 4.120 -0.061 0.000 0.307 52 V C -1.005 175.259 176.094 0.283 0.000 1.051 52 V CA -1.078 61.382 62.300 0.266 0.000 0.893 52 V CB 1.654 33.591 31.823 0.190 0.000 0.999 52 V HN 0.364 nan 8.190 nan 0.000 0.426 53 L N 4.007 125.370 121.223 0.234 0.000 2.317 53 L HA 0.908 5.212 4.340 -0.061 0.000 0.281 53 L C -0.096 176.889 176.870 0.192 0.000 1.024 53 L CA 0.833 55.811 54.840 0.230 0.000 0.810 53 L CB 1.926 44.114 42.059 0.216 0.000 1.240 53 L HN 0.869 nan 8.230 nan 0.000 0.427 54 T N 2.783 117.444 114.554 0.180 0.000 2.671 54 T HA 0.788 5.101 4.350 -0.061 0.000 0.300 54 T C -1.435 173.316 174.700 0.084 0.000 1.238 54 T CA -0.069 62.104 62.100 0.122 0.000 1.020 54 T CB 1.177 70.100 68.868 0.091 0.000 1.503 54 T HN 0.863 nan 8.240 nan 0.000 0.497 55 A N 0.861 123.683 122.820 0.004 0.000 2.328 55 A HA 0.696 4.979 4.320 -0.061 0.000 0.284 55 A C 1.510 178.990 177.584 -0.173 0.000 1.160 55 A CA 0.276 52.278 52.037 -0.057 0.000 0.818 55 A CB 0.196 19.132 19.000 -0.107 0.000 1.087 55 A HN 1.224 nan 8.150 nan 0.000 0.504 56 A N 1.675 124.356 122.820 -0.232 0.000 1.978 56 A HA -0.191 4.092 4.320 -0.061 0.000 0.220 56 A C 1.787 179.149 177.584 -0.370 0.000 1.170 56 A CA 1.843 53.618 52.037 -0.436 0.000 0.636 56 A CB -0.987 17.433 19.000 -0.968 0.000 0.810 56 A HN 1.103 nan 8.150 nan 0.000 0.448 57 H N -1.979 116.968 119.070 -0.205 0.000 2.545 57 H HA -0.051 4.468 4.556 -0.061 0.000 0.282 57 H C 1.736 177.087 175.328 0.038 0.000 1.020 57 H CA 1.275 57.355 56.048 0.054 0.000 1.243 57 H CB -0.726 29.151 29.762 0.192 0.000 1.377 57 H HN 0.426 nan 8.280 nan 0.000 0.581 58 c N 1.135 119.525 118.600 -0.351 0.000 2.446 58 c HA 0.195 4.728 4.570 -0.061 0.000 0.279 58 c C 1.529 175.573 174.090 -0.076 0.000 1.366 58 c CA -0.114 56.086 56.329 -0.214 0.000 1.763 58 c CB -0.643 41.744 42.510 -0.206 0.000 1.929 58 c HN 0.348 nan 8.230 nan 0.000 0.509 59 L N 0.174 121.356 121.223 -0.069 0.000 2.331 59 L HA 0.461 4.764 4.340 -0.061 0.000 0.268 59 L C 0.634 177.489 176.870 -0.025 0.000 1.015 59 L CA -0.166 54.651 54.840 -0.039 0.000 0.807 59 L CB 1.095 43.133 42.059 -0.035 0.000 1.293 59 L HN 0.116 nan 8.230 nan 0.000 0.451 60 T N -3.727 110.802 114.554 -0.042 0.000 2.937 60 T HA 0.291 4.605 4.350 -0.061 0.000 0.283 60 T C 0.713 175.386 174.700 -0.046 0.000 1.012 60 T CA -0.690 61.382 62.100 -0.047 0.000 0.997 60 T CB 1.601 70.441 68.868 -0.047 0.000 1.136 60 T HN 0.532 nan 8.240 nan 0.000 0.551 61 E N 0.808 120.974 120.200 -0.056 0.000 2.108 61 E HA -0.193 4.120 4.350 -0.061 0.000 0.203 61 E C 1.745 178.322 176.600 -0.039 0.000 1.022 61 E CA 2.020 58.388 56.400 -0.054 0.000 0.823 61 E CB -0.576 29.080 29.700 -0.072 0.000 0.744 61 E HN 0.739 nan 8.360 nan 0.000 0.456 62 N N 0.171 118.848 118.700 -0.038 0.000 2.550 62 N HA -0.063 4.640 4.740 -0.061 0.000 0.186 62 N C 0.258 175.751 175.510 -0.028 0.000 1.110 62 N CA 0.666 53.697 53.050 -0.030 0.000 0.912 62 N CB 0.266 38.735 38.487 -0.031 0.000 0.968 62 N HN 0.133 nan 8.380 nan 0.000 0.448 63 D N -0.296 120.084 120.400 -0.032 0.000 2.348 63 D HA 0.113 4.716 4.640 -0.061 0.000 0.211 63 D C 0.176 176.455 176.300 -0.035 0.000 0.998 63 D CA 0.502 54.480 54.000 -0.038 0.000 0.873 63 D CB 0.504 41.278 40.800 -0.044 0.000 0.925 63 D HN 0.215 nan 8.370 nan 0.000 0.524 64 L N -0.275 120.937 121.223 -0.018 0.000 2.279 64 L HA 0.567 4.871 4.340 -0.061 0.000 0.262 64 L C -0.546 176.347 176.870 0.038 0.000 1.019 64 L CA -0.945 53.897 54.840 0.004 0.000 0.823 64 L CB 2.150 44.214 42.059 0.008 0.000 1.358 64 L HN -0.302 nan 8.230 nan 0.000 0.432 65 L N 0.799 122.074 121.223 0.087 0.000 2.422 65 L HA 0.578 4.881 4.340 -0.061 0.000 0.264 65 L C -1.181 175.765 176.870 0.127 0.000 0.984 65 L CA -0.794 54.114 54.840 0.114 0.000 0.819 65 L CB 2.708 44.873 42.059 0.178 0.000 1.330 65 L HN 0.200 nan 8.230 nan 0.000 0.410 66 V N 3.155 123.122 119.914 0.088 0.000 2.370 66 V HA 0.453 4.536 4.120 -0.061 0.000 0.283 66 V C -0.282 175.850 176.094 0.064 0.000 1.023 66 V CA -0.452 61.900 62.300 0.086 0.000 0.857 66 V CB 1.665 33.534 31.823 0.077 0.000 0.985 66 V HN 0.641 nan 8.190 nan 0.000 0.443 67 R N 6.243 126.771 120.500 0.046 0.000 2.288 67 R HA 0.643 4.947 4.340 -0.061 0.000 0.326 67 R C -1.040 175.285 176.300 0.041 0.000 0.959 67 R CA -0.389 55.708 56.100 -0.006 0.000 0.834 67 R CB 1.519 31.739 30.300 -0.134 0.000 1.157 67 R HN 0.580 nan 8.270 nan 0.000 0.470 68 I N 0.637 121.245 120.570 0.064 0.000 2.493 68 I HA 0.434 4.567 4.170 -0.061 0.000 0.298 68 I C 1.042 177.223 176.117 0.106 0.000 0.998 68 I CA -0.527 60.840 61.300 0.111 0.000 1.137 68 I CB 2.027 40.102 38.000 0.124 0.000 1.310 68 I HN 0.878 nan 8.210 nan 0.000 0.445 69 G N 3.401 112.291 108.800 0.151 0.000 2.141 69 G HA2 -0.204 3.719 3.960 -0.061 0.000 0.231 69 G HA3 -0.204 3.719 3.960 -0.061 0.000 0.231 69 G C 0.088 175.059 174.900 0.117 0.000 0.984 69 G CA -0.429 44.765 45.100 0.157 0.000 0.660 69 G HN 0.592 nan 8.290 nan 0.000 0.525 70 K N -1.191 119.310 120.400 0.168 0.000 2.126 70 K HA 0.602 4.885 4.320 -0.061 0.000 0.257 70 K C 0.747 177.584 176.600 0.395 0.000 1.007 70 K CA -0.190 56.202 56.287 0.175 0.000 0.928 70 K CB 1.141 33.652 32.500 0.019 0.000 1.013 70 K HN 0.320 nan 8.250 nan 0.000 0.473 71 H N -0.531 118.664 119.070 0.207 0.000 1.955 71 H HA 0.082 4.589 4.556 -0.082 0.000 0.196 71 H C 0.035 175.565 175.328 0.338 0.000 0.891 71 H CA 0.268 56.466 56.048 0.249 0.000 1.001 71 H CB 0.282 30.088 29.762 0.073 0.000 1.195 71 H HN 0.481 nan 8.280 nan 0.000 0.384 72 S N 0.900 116.661 115.700 0.102 0.000 2.548 72 S HA 0.122 4.556 4.470 -0.061 0.000 0.277 72 S C 1.436 175.965 174.600 -0.119 0.000 1.315 72 S CA -0.295 57.901 58.200 -0.006 0.000 1.050 72 S CB 1.261 64.454 63.200 -0.011 0.000 0.918 72 S HN 0.556 nan 8.310 nan 0.000 0.497 73 R N 2.077 122.492 120.500 -0.143 0.000 2.062 73 R HA -0.083 4.221 4.340 -0.061 0.000 0.231 73 R C 2.003 178.105 176.300 -0.331 0.000 1.136 73 R CA 2.219 58.054 56.100 -0.440 0.000 0.948 73 R CB -0.920 29.305 30.300 -0.125 0.000 0.845 73 R HN 0.880 nan 8.270 nan 0.000 0.430 74 T N -1.277 113.185 114.554 -0.155 0.000 3.051 74 T HA 0.217 4.530 4.350 -0.061 0.000 0.255 74 T C 0.641 175.285 174.700 -0.093 0.000 1.085 74 T CA -0.372 61.668 62.100 -0.101 0.000 1.109 74 T CB 0.098 68.947 68.868 -0.031 0.000 0.921 74 T HN -0.024 nan 8.240 nan 0.000 0.488 75 R N 1.246 121.693 120.500 -0.088 0.000 2.490 75 R HA 0.431 4.734 4.340 -0.061 0.000 0.278 75 R C -0.149 176.111 176.300 -0.067 0.000 1.069 75 R CA -0.879 55.188 56.100 -0.054 0.000 1.080 75 R CB 0.143 30.418 30.300 -0.042 0.000 1.030 75 R HN 0.407 nan 8.270 nan 0.000 0.491 76 Y N 1.699 121.921 120.300 -0.131 0.000 2.576 76 Y HA 0.424 4.951 4.550 -0.040 0.000 0.406 76 Y C -0.023 175.813 175.900 -0.108 0.000 1.381 76 Y CA -0.612 57.401 58.100 -0.145 0.000 1.763 76 Y CB 0.775 39.160 38.460 -0.124 0.000 1.736 76 Y HN 0.552 nan 8.280 nan 0.000 0.634 77 R N 1.103 121.221 120.500 -0.636 0.000 2.633 77 R HA 0.204 4.508 4.340 -0.061 0.000 0.256 77 R C -0.758 175.402 176.300 -0.233 0.000 1.131 77 R CA 0.254 56.099 56.100 -0.425 0.000 0.994 77 R CB 0.315 30.559 30.300 -0.094 0.000 1.261 77 R HN 1.002 nan 8.270 nan 0.000 0.446 78 N N 1.921 120.526 118.700 -0.159 0.000 2.972 78 N HA -0.254 4.450 4.740 -0.061 0.000 0.225 78 N C 0.530 175.983 175.510 -0.095 0.000 0.883 78 N CA 1.543 54.544 53.050 -0.083 0.000 1.010 78 N CB -0.699 37.756 38.487 -0.052 0.000 1.052 78 N HN 0.511 nan 8.380 nan 0.000 0.598 79 I N 0.873 121.331 120.570 -0.186 0.000 3.196 79 I HA 0.002 4.136 4.170 -0.061 0.000 0.248 79 I C 1.166 177.206 176.117 -0.128 0.000 1.105 79 I CA 0.087 61.263 61.300 -0.208 0.000 1.482 79 I CB 0.027 37.796 38.000 -0.384 0.000 1.400 79 I HN 0.162 nan 8.210 nan 0.000 0.464 80 E N 2.633 122.718 120.200 -0.193 0.000 2.371 80 E HA 0.263 4.576 4.350 -0.061 0.000 0.257 80 E C -0.735 175.829 176.600 -0.061 0.000 1.134 80 E CA -0.484 55.847 56.400 -0.114 0.000 0.919 80 E CB 0.815 30.413 29.700 -0.170 0.000 1.025 80 E HN -0.045 nan 8.360 nan 0.000 0.438 81 K N 1.826 122.229 120.400 0.006 0.000 2.397 81 K HA 0.449 4.733 4.320 -0.061 0.000 0.253 81 K C -0.761 175.866 176.600 0.045 0.000 0.932 81 K CA -0.615 55.696 56.287 0.039 0.000 0.795 81 K CB 1.837 34.372 32.500 0.059 0.000 1.159 81 K HN 0.563 nan 8.250 nan 0.000 0.424 82 I N 1.659 122.264 120.570 0.058 0.000 2.377 82 I HA 0.196 4.329 4.170 -0.061 0.000 0.293 82 I C 0.682 176.824 176.117 0.041 0.000 0.987 82 I CA -0.048 61.281 61.300 0.048 0.000 1.185 82 I CB 1.733 39.768 38.000 0.057 0.000 1.341 82 I HN 0.573 nan 8.210 nan 0.000 0.455 83 S N 3.577 119.300 115.700 0.039 0.000 3.313 83 S HA 0.249 4.682 4.470 -0.061 0.000 0.247 83 S C 0.145 174.758 174.600 0.022 0.000 1.058 83 S CA 0.122 58.337 58.200 0.026 0.000 0.794 83 S CB 0.569 63.784 63.200 0.024 0.000 0.842 83 S HN 0.749 nan 8.310 nan 0.000 0.526 84 Y N 0.126 120.551 120.300 0.208 0.000 3.338 84 Y HA 0.268 4.781 4.550 -0.062 0.000 0.366 84 Y C -0.323 175.714 175.900 0.228 0.000 0.980 84 Y CA -0.402 57.803 58.100 0.176 0.000 0.989 84 Y CB 0.046 38.566 38.460 0.099 0.000 1.313 84 Y HN 0.069 nan 8.280 nan 0.000 0.465 85 L N -1.822 119.383 121.223 -0.029 0.000 3.061 85 L HA 0.171 4.475 4.340 -0.061 0.000 0.310 85 L C 0.064 176.889 176.870 -0.075 0.000 0.840 85 L CA -1.342 53.466 54.840 -0.053 0.000 1.090 85 L CB 0.392 42.426 42.059 -0.041 0.000 1.699 85 L HN -0.091 nan 8.230 nan 0.000 0.355 86 K N 0.166 120.343 120.400 -0.371 0.000 2.326 86 K HA -0.275 4.008 4.320 -0.061 0.000 0.145 86 K C -0.332 175.966 176.600 -0.503 0.000 1.453 86 K CA 1.472 57.410 56.287 -0.581 0.000 0.694 86 K CB -0.437 31.396 32.500 -1.111 0.000 0.547 86 K HN 0.592 nan 8.250 nan 0.000 0.982 87 K N 0.993 121.279 120.400 -0.190 0.000 2.483 87 K HA -0.179 4.104 4.320 -0.061 0.000 0.253 87 K C -0.580 175.803 176.600 -0.361 0.000 1.039 87 K CA 1.163 57.257 56.287 -0.321 0.000 1.115 87 K CB -0.153 32.083 32.500 -0.439 0.000 0.738 87 K HN 0.341 nan 8.250 nan 0.000 0.445 88 I N 4.819 125.163 120.570 -0.377 0.000 2.392 88 I HA 0.231 4.364 4.170 -0.061 0.000 0.295 88 I C -0.598 175.306 176.117 -0.355 0.000 0.985 88 I CA -0.898 60.277 61.300 -0.209 0.000 1.221 88 I CB 0.945 38.890 38.000 -0.091 0.000 1.366 88 I HN 0.477 nan 8.210 nan 0.000 0.467 89 Y N 6.135 126.530 120.300 0.158 0.000 2.338 89 Y HA 0.534 5.047 4.550 -0.062 0.000 0.333 89 Y C -0.119 175.996 175.900 0.359 0.000 0.968 89 Y CA -0.579 57.657 58.100 0.225 0.000 1.123 89 Y CB 1.549 40.148 38.460 0.231 0.000 1.165 89 Y HN 0.292 nan 8.280 nan 0.000 0.452 90 I N 3.278 124.090 120.570 0.403 0.000 2.412 90 I HA 0.179 4.312 4.170 -0.061 0.000 0.296 90 I C 0.177 176.411 176.117 0.194 0.000 0.987 90 I CA -0.992 60.458 61.300 0.250 0.000 1.180 90 I CB 1.122 39.205 38.000 0.139 0.000 1.340 90 I HN 0.620 nan 8.210 nan 0.000 0.455 91 H N 8.441 127.329 119.070 -0.303 0.000 3.125 91 H HA 0.019 4.538 4.556 -0.062 0.000 0.310 91 H C -1.589 173.650 175.328 -0.148 0.000 0.980 91 H CA -0.800 54.827 56.048 -0.702 0.000 1.422 91 H CB 1.300 30.519 29.762 -0.904 0.000 1.432 91 H HN 0.376 nan 8.280 nan 0.000 0.577 92 P HA -0.140 nan 4.420 nan 0.000 0.219 92 P C 0.398 177.808 177.300 0.182 0.000 1.146 92 P CA 1.336 64.472 63.100 0.060 0.000 0.808 92 P CB 0.250 31.957 31.700 0.012 0.000 0.779 93 R N -1.346 119.389 120.500 0.391 0.000 2.609 93 R HA 0.132 4.436 4.340 -0.061 0.000 0.326 93 R C 0.224 176.609 176.300 0.141 0.000 1.090 93 R CA -0.722 55.518 56.100 0.233 0.000 1.072 93 R CB -0.499 29.905 30.300 0.174 0.000 1.330 93 R HN 0.149 nan 8.270 nan 0.000 0.572 94 Y N 2.000 122.344 120.300 0.074 0.000 2.632 94 Y HA -0.015 4.499 4.550 -0.060 0.000 0.329 94 Y C 0.011 175.919 175.900 0.014 0.000 1.174 94 Y CA -0.739 57.376 58.100 0.024 0.000 1.469 94 Y CB 0.178 38.711 38.460 0.121 0.000 1.242 94 Y HN -0.073 nan 8.280 nan 0.000 0.540 95 N N 8.546 127.097 118.700 -0.248 0.000 2.918 95 N HA 0.037 4.740 4.740 -0.061 0.000 0.247 95 N C -0.344 174.795 175.510 -0.619 0.000 1.117 95 N CA -0.560 52.211 53.050 -0.466 0.000 1.005 95 N CB -0.259 38.058 38.487 -0.283 0.000 1.297 95 N HN 0.796 nan 8.380 nan 0.000 0.513 96 W N 3.263 124.040 121.300 -0.872 0.000 2.423 96 W HA 0.189 4.812 4.660 -0.061 0.000 0.447 96 W C 0.882 177.197 176.519 -0.339 0.000 0.711 96 W CA -0.593 56.360 57.345 -0.653 0.000 2.283 96 W CB -0.778 28.300 29.460 -0.637 0.000 0.914 96 W HN 0.497 nan 8.180 nan 0.000 0.641 97 E N 3.127 123.116 120.200 -0.352 0.000 2.240 97 E HA -0.365 3.948 4.350 -0.061 0.000 0.236 97 E C 1.073 177.485 176.600 -0.314 0.000 1.085 97 E CA 3.089 59.318 56.400 -0.285 0.000 0.979 97 E CB -0.181 29.364 29.700 -0.259 0.000 0.845 97 E HN 0.458 nan 8.360 nan 0.000 0.483 98 N N -1.101 117.403 118.700 -0.327 0.000 2.184 98 N HA 0.072 4.775 4.740 -0.061 0.000 0.234 98 N C 0.164 175.427 175.510 -0.411 0.000 1.282 98 N CA 0.211 53.000 53.050 -0.435 0.000 0.877 98 N CB 0.089 38.371 38.487 -0.341 0.000 1.184 98 N HN 0.333 nan 8.380 nan 0.000 0.510 99 L N -0.072 121.006 121.223 -0.241 0.000 3.865 99 L HA -0.229 4.074 4.340 -0.061 0.000 0.408 99 L C -0.632 176.307 176.870 0.115 0.000 1.209 99 L CA 0.600 55.441 54.840 0.002 0.000 0.940 99 L CB -1.731 40.327 42.059 -0.003 0.000 1.971 99 L HN 0.252 nan 8.230 nan 0.000 0.899 100 D N 1.343 121.750 120.400 0.013 0.000 2.424 100 D HA 0.257 4.860 4.640 -0.061 0.000 0.244 100 D C 0.905 177.239 176.300 0.058 0.000 1.134 100 D CA 0.364 54.382 54.000 0.031 0.000 0.881 100 D CB 0.456 41.228 40.800 -0.047 0.000 1.191 100 D HN 0.208 nan 8.370 nan 0.000 0.445 101 R N 1.776 122.283 120.500 0.011 0.000 3.332 101 R HA -0.201 4.103 4.340 -0.061 0.000 0.263 101 R C -0.818 175.495 176.300 0.022 0.000 1.053 101 R CA 0.447 56.474 56.100 -0.121 0.000 0.705 101 R CB -1.702 28.319 30.300 -0.464 0.000 1.166 101 R HN 0.452 nan 8.270 nan 0.000 0.427 102 D N 1.442 121.920 120.400 0.130 0.000 2.498 102 D HA 0.336 4.939 4.640 -0.061 0.000 0.229 102 D C -0.172 176.137 176.300 0.015 0.000 1.188 102 D CA 0.212 54.279 54.000 0.112 0.000 1.028 102 D CB 0.144 41.113 40.800 0.282 0.000 1.087 102 D HN 0.395 nan 8.370 nan 0.000 0.510 103 I N 1.082 121.599 120.570 -0.089 0.000 2.841 103 I HA 0.659 4.793 4.170 -0.061 0.000 0.298 103 I C -1.890 174.238 176.117 0.020 0.000 1.304 103 I CA -0.595 60.713 61.300 0.013 0.000 1.019 103 I CB 1.753 39.800 38.000 0.079 0.000 1.282 103 I HN 0.284 nan 8.210 nan 0.000 0.432 104 A N 7.007 129.942 122.820 0.193 0.000 2.574 104 A HA 0.794 5.077 4.320 -0.061 0.000 0.297 104 A C -2.138 175.695 177.584 0.416 0.000 1.062 104 A CA -0.506 51.725 52.037 0.323 0.000 0.686 104 A CB 1.711 20.799 19.000 0.147 0.000 1.285 104 A HN 0.621 nan 8.150 nan 0.000 0.403 105 L N 1.388 122.929 121.223 0.530 0.000 2.334 105 L HA 0.713 5.016 4.340 -0.061 0.000 0.276 105 L C -0.469 176.712 176.870 0.519 0.000 1.014 105 L CA -0.362 54.773 54.840 0.491 0.000 0.815 105 L CB 1.969 44.268 42.059 0.400 0.000 1.268 105 L HN 0.765 nan 8.230 nan 0.000 0.428 106 M N 3.136 123.011 119.600 0.458 0.000 2.197 106 M HA 0.374 4.817 4.480 -0.061 0.000 0.301 106 M C -0.876 175.499 176.300 0.127 0.000 0.987 106 M CA -0.647 54.809 55.300 0.260 0.000 0.921 106 M CB 2.221 34.910 32.600 0.148 0.000 1.569 106 M HN 0.262 nan 8.290 nan 0.000 0.431 107 K N 3.991 124.301 120.400 -0.149 0.000 2.248 107 K HA 0.590 4.873 4.320 -0.061 0.000 0.281 107 K C -1.183 175.214 176.600 -0.338 0.000 1.054 107 K CA -0.297 55.599 56.287 -0.653 0.000 0.903 107 K CB 0.741 32.753 32.500 -0.814 0.000 1.077 107 K HN 0.702 nan 8.250 nan 0.000 0.474 108 L N 4.619 125.660 121.223 -0.303 0.000 2.453 108 L HA 0.200 4.503 4.340 -0.061 0.000 0.261 108 L C 1.435 178.211 176.870 -0.157 0.000 1.179 108 L CA -0.441 54.304 54.840 -0.158 0.000 0.813 108 L CB 0.708 42.711 42.059 -0.094 0.000 1.110 108 L HN 0.773 nan 8.230 nan 0.000 0.466 109 K N 0.518 120.859 120.400 -0.098 0.000 2.057 109 K HA -0.032 4.251 4.320 -0.061 0.000 0.207 109 K C 0.155 176.710 176.600 -0.074 0.000 1.049 109 K CA 1.287 57.526 56.287 -0.080 0.000 0.931 109 K CB 0.136 32.605 32.500 -0.053 0.000 0.714 109 K HN 0.355 nan 8.250 nan 0.000 0.440 110 K N 0.150 120.511 120.400 -0.065 0.000 2.502 110 K HA 0.339 4.622 4.320 -0.061 0.000 0.257 110 K C -2.857 173.710 176.600 -0.055 0.000 0.938 110 K CA -2.286 53.967 56.287 -0.055 0.000 0.819 110 K CB 1.908 34.385 32.500 -0.039 0.000 1.333 110 K HN -0.262 nan 8.250 nan 0.000 0.434 111 P HA 0.005 nan 4.420 nan 0.000 0.265 111 P C -0.478 176.786 177.300 -0.060 0.000 1.187 111 P CA -0.261 62.800 63.100 -0.063 0.000 0.766 111 P CB 0.429 32.078 31.700 -0.085 0.000 0.820 112 V N 1.601 121.493 119.914 -0.038 0.000 2.644 112 V HA 0.571 4.654 4.120 -0.061 0.000 0.295 112 V C 0.530 176.551 176.094 -0.121 0.000 1.053 112 V CA -0.873 61.423 62.300 -0.006 0.000 0.987 112 V CB 1.063 32.951 31.823 0.108 0.000 1.006 112 V HN 0.624 nan 8.190 nan 0.000 0.472 113 A N 3.159 125.934 122.820 -0.075 0.000 2.301 113 A HA 0.765 5.048 4.320 -0.061 0.000 0.298 113 A C -0.484 177.115 177.584 0.025 0.000 1.185 113 A CA -0.348 51.599 52.037 -0.150 0.000 0.830 113 A CB 0.054 19.017 19.000 -0.062 0.000 1.112 113 A HN 0.521 nan 8.150 nan 0.000 0.508 114 F N 1.473 121.448 119.950 0.041 0.000 2.440 114 F HA 0.537 5.025 4.527 -0.065 0.000 0.323 114 F C 1.347 177.183 175.800 0.060 0.000 1.192 114 F CA -0.006 58.032 58.000 0.062 0.000 1.252 114 F CB 0.818 39.865 39.000 0.078 0.000 1.214 114 F HN 0.784 nan 8.300 nan 0.000 0.578 115 S N -0.912 114.950 115.700 0.270 0.000 2.724 115 S HA 0.305 4.738 4.470 -0.061 0.000 0.278 115 S C 0.010 174.585 174.600 -0.042 0.000 1.190 115 S CA -0.752 57.510 58.200 0.103 0.000 0.860 115 S CB 1.139 64.415 63.200 0.126 0.000 1.206 115 S HN 0.369 nan 8.310 nan 0.000 0.507 116 D N 0.045 120.268 120.400 -0.294 0.000 2.263 116 D HA 0.035 4.638 4.640 -0.061 0.000 0.208 116 D C 0.777 176.709 176.300 -0.613 0.000 0.971 116 D CA 1.506 55.175 54.000 -0.552 0.000 0.867 116 D CB -0.255 40.011 40.800 -0.891 0.000 0.929 116 D HN 0.627 nan 8.370 nan 0.000 0.492 117 Y N -0.627 119.686 120.300 0.023 0.000 2.444 117 Y HA 0.355 4.891 4.550 -0.024 0.000 0.249 117 Y C 0.780 176.709 175.900 0.049 0.000 1.134 117 Y CA -0.230 57.882 58.100 0.019 0.000 1.261 117 Y CB 0.909 39.379 38.460 0.017 0.000 1.143 117 Y HN -0.223 nan 8.280 nan 0.000 0.523 118 I N 0.467 121.135 120.570 0.164 0.000 2.468 118 I HA 0.365 4.498 4.170 -0.061 0.000 0.285 118 I C -1.288 174.893 176.117 0.106 0.000 1.039 118 I CA -0.565 60.834 61.300 0.165 0.000 1.074 118 I CB 1.652 39.793 38.000 0.236 0.000 1.228 118 I HN 0.059 nan 8.210 nan 0.000 0.436 119 H N 7.154 126.113 119.070 -0.185 0.000 3.123 119 H HA 0.379 4.897 4.556 -0.063 0.000 0.346 119 H C -2.949 172.140 175.328 -0.397 0.000 1.138 119 H CA -0.892 54.876 56.048 -0.466 0.000 1.273 119 H CB 3.000 32.590 29.762 -0.287 0.000 1.926 119 H HN 0.215 nan 8.280 nan 0.000 0.524 120 P HA 0.119 nan 4.420 nan 0.000 0.274 120 P C -0.584 176.599 177.300 -0.195 0.000 1.231 120 P CA -0.315 62.554 63.100 -0.384 0.000 0.790 120 P CB 1.858 33.328 31.700 -0.383 0.000 0.951 121 V N 2.586 122.455 119.914 -0.074 0.000 2.863 121 V HA 0.247 4.331 4.120 -0.061 0.000 0.307 121 V C -0.039 176.031 176.094 -0.040 0.000 1.061 121 V CA -0.427 61.859 62.300 -0.022 0.000 1.024 121 V CB 1.265 33.108 31.823 0.033 0.000 1.049 121 V HN 0.703 nan 8.190 nan 0.000 0.471 122 C N 5.199 124.435 119.300 -0.108 0.000 2.459 122 C HA 0.507 4.930 4.460 -0.061 0.000 0.374 122 C C 0.177 175.210 174.990 0.071 0.000 1.241 122 C CA -0.843 58.092 59.018 -0.138 0.000 2.352 122 C CB 0.112 27.508 27.740 -0.573 0.000 2.490 122 C HN 0.723 nan 8.230 nan 0.000 0.583 123 L N 4.481 125.807 121.223 0.172 0.000 2.325 123 L HA 0.423 4.727 4.340 -0.061 0.000 0.279 123 L C -1.812 175.303 176.870 0.408 0.000 1.054 123 L CA -1.350 53.651 54.840 0.269 0.000 0.804 123 L CB 1.268 43.445 42.059 0.196 0.000 1.200 123 L HN 0.475 nan 8.230 nan 0.000 0.436 124 P HA 0.105 nan 4.420 nan 0.000 0.275 124 P C -1.546 175.849 177.300 0.159 0.000 1.228 124 P CA -0.418 62.803 63.100 0.201 0.000 0.786 124 P CB 0.879 32.624 31.700 0.075 0.000 0.927 125 D N -0.014 120.356 120.400 -0.049 0.000 2.332 125 D HA 0.263 4.866 4.640 -0.061 0.000 0.252 125 D C 1.431 177.462 176.300 -0.449 0.000 1.050 125 D CA -0.985 52.986 54.000 -0.049 0.000 0.970 125 D CB 1.124 41.905 40.800 -0.032 0.000 1.141 125 D HN 0.223 nan 8.370 nan 0.000 0.485 126 R N -0.016 120.203 120.500 -0.468 0.000 2.117 126 R HA -0.251 4.052 4.340 -0.061 0.000 0.243 126 R C 1.137 177.125 176.300 -0.520 0.000 1.143 126 R CA 1.771 57.375 56.100 -0.826 0.000 0.968 126 R CB -0.074 30.145 30.300 -0.135 0.000 0.863 126 R HN 0.554 nan 8.270 nan 0.000 0.444 127 E N -0.559 119.460 120.200 -0.302 0.000 2.047 127 E HA -0.102 4.211 4.350 -0.061 0.000 0.191 127 E C 1.995 178.432 176.600 -0.271 0.000 0.987 127 E CA 1.967 58.232 56.400 -0.226 0.000 0.799 127 E CB -0.433 29.179 29.700 -0.147 0.000 0.752 127 E HN 0.299 nan 8.360 nan 0.000 0.449 128 T N 0.899 115.248 114.554 -0.341 0.000 2.746 128 T HA -0.043 4.271 4.350 -0.061 0.000 0.267 128 T C 0.956 175.438 174.700 -0.362 0.000 1.039 128 T CA 0.993 62.852 62.100 -0.402 0.000 1.142 128 T CB -0.381 68.080 68.868 -0.677 0.000 0.866 128 T HN 0.272 nan 8.240 nan 0.000 0.444 129 A N 1.669 124.231 122.820 -0.430 0.000 2.505 129 A HA 0.453 4.736 4.320 -0.061 0.000 0.271 129 A C -0.038 177.385 177.584 -0.270 0.000 1.112 129 A CA -0.068 51.749 52.037 -0.366 0.000 0.781 129 A CB -0.664 17.993 19.000 -0.572 0.000 1.059 129 A HN 0.488 nan 8.150 nan 0.000 0.508 130 L N 1.559 122.657 121.223 -0.209 0.000 1.568 130 L HA -0.082 4.221 4.340 -0.061 0.000 0.695 130 L C -0.449 176.207 176.870 -0.357 0.000 1.214 130 L CA 0.676 55.325 54.840 -0.318 0.000 1.422 130 L CB -1.450 40.386 42.059 -0.370 0.000 2.267 130 L HN 0.927 nan 8.230 nan 0.000 1.004 131 Q N 1.307 120.818 119.800 -0.480 0.000 2.375 131 Q HA 0.867 5.170 4.340 -0.061 0.000 0.271 131 Q C 0.243 175.976 176.000 -0.446 0.000 1.074 131 Q CA -0.362 55.090 55.803 -0.585 0.000 0.808 131 Q CB 2.112 30.225 28.738 -1.041 0.000 1.327 131 Q HN 0.659 nan 8.270 nan 0.000 0.441 132 A N 0.809 123.455 122.820 -0.290 0.000 2.565 132 A HA 0.397 4.680 4.320 -0.061 0.000 0.237 132 A C 1.207 178.725 177.584 -0.111 0.000 1.053 132 A CA 1.309 53.242 52.037 -0.175 0.000 0.755 132 A CB -0.592 18.327 19.000 -0.136 0.000 0.980 132 A HN 1.069 nan 8.150 nan 0.000 0.506 133 G N 0.718 109.503 108.800 -0.026 0.000 2.279 133 G HA2 -0.218 3.705 3.960 -0.061 0.000 0.223 133 G HA3 -0.218 3.705 3.960 -0.061 0.000 0.223 133 G C 0.120 175.143 174.900 0.203 0.000 1.015 133 G CA 0.277 45.422 45.100 0.075 0.000 0.621 133 G HN 0.781 nan 8.290 nan 0.000 0.506 134 Y N 2.165 122.429 120.300 -0.061 0.000 2.411 134 Y HA 0.555 5.069 4.550 -0.061 0.000 0.333 134 Y C 1.171 177.048 175.900 -0.037 0.000 1.186 134 Y CA -0.681 57.386 58.100 -0.056 0.000 1.381 134 Y CB 0.629 39.043 38.460 -0.076 0.000 1.273 134 Y HN 0.148 nan 8.280 nan 0.000 0.546 135 K N 1.574 122.021 120.400 0.078 0.000 2.110 135 K HA 0.663 4.946 4.320 -0.061 0.000 0.263 135 K C 0.304 176.888 176.600 -0.027 0.000 0.975 135 K CA -0.573 55.730 56.287 0.028 0.000 0.895 135 K CB 1.454 33.950 32.500 -0.008 0.000 1.060 135 K HN 0.854 nan 8.250 nan 0.000 0.448 136 G N 0.936 109.652 108.800 -0.140 0.000 2.788 136 G HA2 0.556 4.479 3.960 -0.061 0.000 0.293 136 G HA3 0.556 4.479 3.960 -0.061 0.000 0.293 136 G C -1.393 173.135 174.900 -0.621 0.000 1.305 136 G CA -0.633 44.077 45.100 -0.651 0.000 1.005 136 G HN 0.515 nan 8.290 nan 0.000 0.496 137 R N -0.663 119.420 120.500 -0.695 0.000 2.628 137 R HA 0.631 4.934 4.340 -0.061 0.000 0.288 137 R C -1.665 174.425 176.300 -0.349 0.000 0.980 137 R CA -0.438 55.455 56.100 -0.345 0.000 0.891 137 R CB 2.197 32.414 30.300 -0.138 0.000 1.188 137 R HN 0.351 nan 8.270 nan 0.000 0.450 138 V N 2.841 122.662 119.914 -0.156 0.000 2.680 138 V HA 0.570 4.654 4.120 -0.061 0.000 0.309 138 V C -0.283 175.782 176.094 -0.048 0.000 1.052 138 V CA -0.648 61.639 62.300 -0.022 0.000 0.908 138 V CB 2.003 33.920 31.823 0.156 0.000 1.001 138 V HN 1.007 nan 8.190 nan 0.000 0.431 139 T N 0.189 114.703 114.554 -0.066 0.000 2.906 139 T HA 0.966 5.279 4.350 -0.061 0.000 0.295 139 T C -0.222 174.365 174.700 -0.190 0.000 1.061 139 T CA -0.350 61.654 62.100 -0.160 0.000 1.000 139 T CB 2.157 70.881 68.868 -0.239 0.000 1.103 139 T HN 1.506 nan 8.240 nan 0.000 0.486 140 G N -0.340 108.267 108.800 -0.322 0.000 2.338 140 G HA2 0.394 4.317 3.960 -0.061 0.000 0.295 140 G HA3 0.394 4.317 3.960 -0.061 0.000 0.295 140 G C -1.215 173.486 174.900 -0.331 0.000 1.461 140 G CA -0.860 44.049 45.100 -0.318 0.000 0.817 140 G HN 0.677 nan 8.290 nan 0.000 0.556 141 W N 1.142 122.459 121.300 0.029 0.000 3.102 141 W HA 0.378 5.003 4.660 -0.058 0.000 0.401 141 W C 1.102 177.640 176.519 0.032 0.000 1.070 141 W CA -0.135 57.221 57.345 0.018 0.000 1.921 141 W CB 0.770 30.241 29.460 0.019 0.000 1.118 141 W HN 0.809 nan 8.180 nan 0.000 0.647 142 G N 1.467 110.388 108.800 0.202 0.000 2.653 142 G HA2 0.007 3.930 3.960 -0.061 0.000 0.265 142 G HA3 0.007 3.930 3.960 -0.061 0.000 0.265 142 G C 0.349 175.318 174.900 0.115 0.000 1.237 142 G CA -0.496 44.695 45.100 0.153 0.000 0.946 142 G HN -0.087 nan 8.290 nan 0.000 0.522 143 N N -0.837 117.920 118.700 0.095 0.000 2.345 143 N HA -0.023 4.680 4.740 -0.061 0.000 0.243 143 N C 1.249 176.797 175.510 0.063 0.000 1.246 143 N CA -0.017 53.078 53.050 0.074 0.000 0.863 143 N CB 0.897 39.423 38.487 0.065 0.000 1.096 143 N HN 0.337 nan 8.380 nan 0.000 0.446 144 L N 0.106 121.361 121.223 0.054 0.000 2.529 144 L HA 0.172 4.475 4.340 -0.061 0.000 0.223 144 L C 0.523 177.418 176.870 0.040 0.000 1.113 144 L CA 0.781 55.648 54.840 0.045 0.000 0.861 144 L CB -0.017 42.065 42.059 0.039 0.000 1.012 144 L HN 0.354 nan 8.230 nan 0.000 0.461 145 K N -0.370 120.055 120.400 0.041 0.000 2.536 145 K HA 0.272 4.555 4.320 -0.061 0.000 0.269 145 K C -0.728 175.895 176.600 0.038 0.000 0.965 145 K CA -0.728 55.580 56.287 0.036 0.000 0.860 145 K CB 2.682 35.200 32.500 0.030 0.000 1.423 145 K HN -0.150 nan 8.250 nan 0.000 0.438 151 Q N 1.486 121.318 119.800 0.053 0.000 2.221 151 Q HA 0.607 4.910 4.340 -0.061 0.000 0.242 151 Q C -1.937 174.106 176.000 0.072 0.000 0.940 151 Q CA -1.461 54.386 55.803 0.073 0.000 0.896 151 Q CB 1.506 30.293 28.738 0.081 0.000 1.226 151 Q HN 0.488 nan 8.270 nan 0.000 0.463 152 P HA 0.005 nan 4.420 nan 0.000 0.274 152 P C -0.123 177.229 177.300 0.086 0.000 1.246 152 P CA -0.159 62.989 63.100 0.080 0.000 0.795 152 P CB 1.438 33.186 31.700 0.081 0.000 1.006 153 S N 0.087 115.820 115.700 0.055 0.000 2.388 153 S HA 0.044 4.477 4.470 -0.061 0.000 0.223 153 S C 0.982 175.605 174.600 0.038 0.000 1.034 153 S CA 0.925 59.148 58.200 0.038 0.000 0.963 153 S CB -0.471 62.743 63.200 0.023 0.000 0.827 153 S HN 0.461 nan 8.310 nan 0.000 0.481 154 V N -0.756 119.160 119.914 0.004 0.000 3.155 154 V HA 0.682 4.765 4.120 -0.061 0.000 0.313 154 V C -0.266 175.792 176.094 -0.061 0.000 1.162 154 V CA -1.448 60.788 62.300 -0.107 0.000 1.048 154 V CB 0.979 32.503 31.823 -0.498 0.000 1.092 154 V HN 0.256 nan 8.190 nan 0.000 0.447 155 L N 2.483 123.579 121.223 -0.212 0.000 2.601 155 L HA 0.253 4.556 4.340 -0.061 0.000 0.277 155 L C 0.269 176.954 176.870 -0.309 0.000 1.219 155 L CA 1.126 55.646 54.840 -0.533 0.000 0.915 155 L CB -0.152 41.583 42.059 -0.538 0.000 1.160 155 L HN 0.821 nan 8.230 nan 0.000 0.494 156 Q N 3.759 123.382 119.800 -0.294 0.000 2.204 156 Q HA 0.643 4.946 4.340 -0.061 0.000 0.254 156 Q C -1.025 174.882 176.000 -0.156 0.000 0.981 156 Q CA -0.549 55.163 55.803 -0.151 0.000 0.897 156 Q CB 2.296 30.983 28.738 -0.085 0.000 1.273 156 Q HN 0.569 nan 8.270 nan 0.000 0.464 157 V N 0.342 120.202 119.914 -0.089 0.000 3.012 157 V HA 0.760 4.843 4.120 -0.061 0.000 0.307 157 V C -1.683 174.393 176.094 -0.030 0.000 1.166 157 V CA -0.647 61.604 62.300 -0.081 0.000 0.974 157 V CB 2.415 34.183 31.823 -0.092 0.000 1.040 157 V HN 0.519 nan 8.190 nan 0.000 0.428 158 V N 5.482 125.386 119.914 -0.016 0.000 2.969 158 V HA 0.664 4.747 4.120 -0.061 0.000 0.304 158 V C -1.424 174.681 176.094 0.019 0.000 1.192 158 V CA -0.644 61.674 62.300 0.030 0.000 0.962 158 V CB 2.676 34.540 31.823 0.068 0.000 1.045 158 V HN 0.999 nan 8.190 nan 0.000 0.428 159 N N 5.824 124.555 118.700 0.051 0.000 2.419 159 N HA 0.714 5.418 4.740 -0.061 0.000 0.277 159 N C -1.141 174.404 175.510 0.058 0.000 1.006 159 N CA -0.152 52.913 53.050 0.024 0.000 0.923 159 N CB 1.783 40.298 38.487 0.047 0.000 1.140 159 N HN 0.594 nan 8.380 nan 0.000 0.488 160 L N 2.687 123.900 121.223 -0.017 0.000 2.388 160 L HA 0.607 4.910 4.340 -0.061 0.000 0.264 160 L C -2.354 174.460 176.870 -0.094 0.000 0.998 160 L CA -1.947 52.833 54.840 -0.100 0.000 0.817 160 L CB 3.069 45.152 42.059 0.041 0.000 1.338 160 L HN 0.266 nan 8.230 nan 0.000 0.414 161 P HA 0.278 nan 4.420 nan 0.000 0.284 161 P C -0.572 176.692 177.300 -0.059 0.000 1.253 161 P CA -0.309 62.710 63.100 -0.136 0.000 0.800 161 P CB 1.276 32.843 31.700 -0.222 0.000 0.961 162 I N 2.261 122.829 120.570 -0.003 0.000 2.588 162 I HA 0.081 4.214 4.170 -0.061 0.000 0.283 162 I C 0.595 176.638 176.117 -0.124 0.000 1.119 162 I CA -0.192 61.068 61.300 -0.066 0.000 1.419 162 I CB 0.713 38.633 38.000 -0.133 0.000 1.394 162 I HN 0.052 nan 8.210 nan 0.000 0.562 163 V N 5.495 125.301 119.914 -0.180 0.000 2.630 163 V HA 0.178 4.261 4.120 -0.061 0.000 0.305 163 V C -0.171 175.797 176.094 -0.210 0.000 1.046 163 V CA -0.912 61.234 62.300 -0.256 0.000 0.934 163 V CB 1.742 33.255 31.823 -0.517 0.000 1.003 163 V HN 0.654 nan 8.190 nan 0.000 0.451 164 E N 2.718 122.811 120.200 -0.178 0.000 2.465 164 E HA 0.062 4.375 4.350 -0.061 0.000 0.260 164 E C 1.084 177.621 176.600 -0.106 0.000 0.980 164 E CA 0.119 56.446 56.400 -0.121 0.000 0.927 164 E CB 0.256 29.902 29.700 -0.091 0.000 0.934 164 E HN 0.384 nan 8.360 nan 0.000 0.459 165 R N 3.720 124.187 120.500 -0.055 0.000 2.113 165 R HA -0.182 4.121 4.340 -0.061 0.000 0.244 165 R C -0.764 175.541 176.300 0.007 0.000 1.142 165 R CA 1.729 57.825 56.100 -0.006 0.000 0.953 165 R CB -1.381 28.935 30.300 0.026 0.000 0.860 165 R HN 0.489 nan 8.270 nan 0.000 0.438 166 P HA -0.132 nan 4.420 nan 0.000 0.215 166 P C 1.488 178.798 177.300 0.018 0.000 1.157 166 P CA 1.141 64.249 63.100 0.014 0.000 0.868 166 P CB -0.000 31.702 31.700 0.004 0.000 0.788 167 V N -0.736 119.162 119.914 -0.026 0.000 2.343 167 V HA -0.280 3.804 4.120 -0.061 0.000 0.247 167 V C 2.530 178.608 176.094 -0.027 0.000 1.051 167 V CA 1.949 64.225 62.300 -0.039 0.000 1.036 167 V CB -1.553 30.186 31.823 -0.140 0.000 0.654 167 V HN 0.214 nan 8.190 nan 0.000 0.451 168 c N -0.534 118.019 118.600 -0.078 0.000 2.432 168 c HA -0.130 4.403 4.570 -0.061 0.000 0.277 168 c C 2.821 177.076 174.090 0.276 0.000 1.249 168 c CA 0.663 57.016 56.329 0.040 0.000 1.725 168 c CB -0.924 41.578 42.510 -0.013 0.000 2.028 168 c HN 0.452 nan 8.230 nan 0.000 0.477 169 K N 0.861 121.373 120.400 0.187 0.000 2.026 169 K HA -0.126 4.158 4.320 -0.061 0.000 0.208 169 K C 1.297 177.989 176.600 0.153 0.000 1.048 169 K CA 1.570 57.960 56.287 0.172 0.000 0.929 169 K CB -0.697 31.869 32.500 0.110 0.000 0.713 169 K HN 0.452 nan 8.250 nan 0.000 0.439 170 D N -0.086 120.392 120.400 0.131 0.000 2.378 170 D HA -0.057 4.546 4.640 -0.061 0.000 0.227 170 D C 1.424 177.816 176.300 0.154 0.000 1.012 170 D CA 0.564 54.636 54.000 0.119 0.000 0.905 170 D CB 0.121 40.978 40.800 0.094 0.000 0.895 170 D HN 0.211 nan 8.370 nan 0.000 0.532 171 S N -1.950 113.884 115.700 0.224 0.000 2.535 171 S HA 0.108 4.541 4.470 -0.061 0.000 0.214 171 S C 0.869 175.602 174.600 0.221 0.000 0.980 171 S CA -0.253 58.100 58.200 0.255 0.000 0.907 171 S CB 0.712 64.165 63.200 0.422 0.000 0.790 171 S HN 0.063 nan 8.310 nan 0.000 0.510 172 T N -0.025 114.649 114.554 0.200 0.000 2.841 172 T HA 0.482 4.796 4.350 -0.061 0.000 0.296 172 T C -0.007 174.744 174.700 0.085 0.000 1.166 172 T CA -0.792 61.401 62.100 0.154 0.000 1.007 172 T CB 1.637 70.625 68.868 0.200 0.000 1.253 172 T HN 0.071 nan 8.240 nan 0.000 0.511 173 R N 0.704 121.227 120.500 0.038 0.000 2.254 173 R HA 0.255 4.558 4.340 -0.061 0.000 0.195 173 R C 0.624 176.899 176.300 -0.041 0.000 0.957 173 R CA 0.010 56.109 56.100 -0.000 0.000 1.024 173 R CB 0.130 30.419 30.300 -0.018 0.000 0.952 173 R HN 0.502 nan 8.270 nan 0.000 0.484 174 I N 2.203 122.727 120.570 -0.075 0.000 2.692 174 I HA -0.025 4.109 4.170 -0.061 0.000 0.284 174 I C 0.903 176.954 176.117 -0.110 0.000 1.159 174 I CA 0.180 61.373 61.300 -0.178 0.000 1.423 174 I CB 0.177 37.932 38.000 -0.408 0.000 1.380 174 I HN -0.017 nan 8.210 nan 0.000 0.580 175 R N 6.069 126.494 120.500 -0.126 0.000 2.296 175 R HA 0.330 4.633 4.340 -0.061 0.000 0.323 175 R C -0.596 175.683 176.300 -0.036 0.000 1.067 175 R CA -0.351 55.709 56.100 -0.066 0.000 0.946 175 R CB 0.177 30.430 30.300 -0.078 0.000 0.991 175 R HN 0.473 nan 8.270 nan 0.000 0.448 176 I N 3.851 124.444 120.570 0.037 0.000 2.396 176 I HA 0.145 4.278 4.170 -0.061 0.000 0.292 176 I C 0.960 177.136 176.117 0.098 0.000 0.999 176 I CA -0.136 61.233 61.300 0.115 0.000 1.310 176 I CB 1.783 39.909 38.000 0.210 0.000 1.404 176 I HN 0.681 nan 8.210 nan 0.000 0.496 177 T N -0.362 114.261 114.554 0.114 0.000 2.919 177 T HA 0.294 4.607 4.350 -0.061 0.000 0.282 177 T C 0.499 175.260 174.700 0.102 0.000 1.020 177 T CA -0.738 61.409 62.100 0.077 0.000 0.994 177 T CB 1.417 70.311 68.868 0.043 0.000 1.180 177 T HN 0.442 nan 8.240 nan 0.000 0.566 178 D N 0.393 120.828 120.400 0.058 0.000 2.348 178 D HA 0.006 4.609 4.640 -0.061 0.000 0.216 178 D C 0.911 177.237 176.300 0.042 0.000 0.970 178 D CA 0.514 54.542 54.000 0.046 0.000 0.889 178 D CB -0.137 40.659 40.800 -0.008 0.000 0.912 178 D HN 0.444 nan 8.370 nan 0.000 0.524 179 N N 0.035 118.776 118.700 0.069 0.000 2.313 179 N HA 0.097 4.800 4.740 -0.061 0.000 0.207 179 N C 0.121 175.772 175.510 0.235 0.000 1.141 179 N CA 0.232 53.343 53.050 0.101 0.000 0.830 179 N CB 0.502 39.011 38.487 0.038 0.000 1.008 179 N HN 0.280 nan 8.380 nan 0.000 0.481 180 M N -0.006 119.764 119.600 0.283 0.000 2.575 180 M HA 0.480 4.923 4.480 -0.061 0.000 0.284 180 M C -1.322 175.186 176.300 0.346 0.000 1.253 180 M CA -1.054 54.417 55.300 0.285 0.000 0.861 180 M CB 2.632 35.428 32.600 0.327 0.000 1.733 180 M HN -0.051 nan 8.290 nan 0.000 0.462 181 F N -0.098 119.919 119.950 0.113 0.000 2.645 181 F HA 0.882 5.372 4.527 -0.062 0.000 0.310 181 F C -1.039 174.620 175.800 -0.235 0.000 1.102 181 F CA -1.421 56.547 58.000 -0.054 0.000 0.952 181 F CB 0.849 39.761 39.000 -0.145 0.000 1.326 181 F HN 0.855 nan 8.300 nan 0.000 0.456 182 c N 1.980 120.406 118.600 -0.288 0.000 2.562 182 c HA 1.036 5.569 4.570 -0.061 0.000 0.332 182 c C -0.415 173.515 174.090 -0.267 0.000 1.201 182 c CA 0.072 56.000 56.329 -0.668 0.000 1.803 182 c CB 0.695 42.386 42.510 -1.364 0.000 2.328 182 c HN 1.550 nan 8.230 nan 0.000 0.500 183 A N 1.677 124.411 122.820 -0.143 0.000 2.539 183 A HA 1.048 5.331 4.320 -0.061 0.000 0.296 183 A C 0.129 177.782 177.584 0.115 0.000 1.073 183 A CA 0.341 52.367 52.037 -0.018 0.000 0.700 183 A CB 1.168 20.164 19.000 -0.006 0.000 1.296 183 A HN 2.934 nan 8.150 nan 0.000 0.405 184 G N 0.965 109.806 108.800 0.068 0.000 2.249 184 G HA2 0.275 4.198 3.960 -0.061 0.000 0.089 184 G HA3 0.275 4.198 3.960 -0.061 0.000 0.089 184 G C -1.467 173.483 174.900 0.083 0.000 1.206 184 G CA -0.468 44.709 45.100 0.128 0.000 1.190 184 G HN 0.786 nan 8.290 nan 0.000 0.454 185 K N 1.619 122.249 120.400 0.384 0.000 2.340 185 K HA 0.522 4.806 4.320 -0.061 0.000 0.244 185 K C -2.665 174.046 176.600 0.185 0.000 0.973 185 K CA -1.935 54.535 56.287 0.305 0.000 0.828 185 K CB 2.386 35.023 32.500 0.228 0.000 1.226 185 K HN 0.328 nan 8.250 nan 0.000 0.437 186 P HA -0.048 nan 4.420 nan 0.000 0.257 186 P C -0.542 176.792 177.300 0.058 0.000 1.359 186 P CA 0.626 63.762 63.100 0.060 0.000 1.239 186 P CB -0.069 31.654 31.700 0.038 0.000 1.549 187 R N 1.347 121.706 120.500 -0.235 0.000 2.921 187 R HA 0.827 5.130 4.340 -0.061 0.000 0.268 187 R C -0.779 175.632 176.300 0.184 0.000 1.008 187 R CA -0.956 55.184 56.100 0.066 0.000 0.876 187 R CB 0.408 30.729 30.300 0.036 0.000 1.395 187 R HN 0.350 nan 8.270 nan 0.000 0.443 188 G N 0.134 109.043 108.800 0.181 0.000 2.317 188 G HA2 0.335 4.259 3.960 -0.061 0.000 0.445 188 G HA3 0.335 4.259 3.960 -0.061 0.000 0.445 188 G C -2.101 172.892 174.900 0.156 0.000 1.486 188 G CA -0.026 45.171 45.100 0.161 0.000 0.991 188 G HN 0.817 nan 8.290 nan 0.000 0.660 189 D N -1.128 119.346 120.400 0.124 0.000 2.807 189 D HA 0.710 5.314 4.640 -0.061 0.000 0.279 189 D C 0.223 176.588 176.300 0.109 0.000 1.247 189 D CA 0.676 54.749 54.000 0.121 0.000 0.749 189 D CB 1.190 42.039 40.800 0.082 0.000 1.264 189 D HN 1.312 nan 8.370 nan 0.000 0.421 190 A N -0.100 122.787 122.820 0.112 0.000 2.246 190 A HA 0.788 5.071 4.320 -0.061 0.000 0.291 190 A C 0.025 177.651 177.584 0.070 0.000 1.103 190 A CA -0.055 52.040 52.037 0.097 0.000 0.844 190 A CB 0.770 19.830 19.000 0.100 0.000 1.136 190 A HN 0.725 nan 8.150 nan 0.000 0.500 191 c N -1.471 117.173 118.600 0.074 0.000 3.276 191 c HA 0.509 5.043 4.570 -0.061 0.000 0.370 191 c C -0.598 173.544 174.090 0.087 0.000 1.624 191 c CA -0.540 55.832 56.329 0.072 0.000 1.179 191 c CB 0.929 43.478 42.510 0.066 0.000 1.909 191 c HN 0.958 nan 8.230 nan 0.000 0.434 192 E N 0.127 120.378 120.200 0.085 0.000 2.529 192 E HA 0.346 4.659 4.350 -0.061 0.000 0.259 192 E C 1.012 177.676 176.600 0.107 0.000 0.966 192 E CA 1.829 58.287 56.400 0.096 0.000 0.937 192 E CB 0.463 30.212 29.700 0.081 0.000 0.923 192 E HN 1.418 nan 8.360 nan 0.000 0.468 193 G N 4.977 113.851 108.800 0.123 0.000 2.279 193 G HA2 -0.242 3.681 3.960 -0.061 0.000 0.223 193 G HA3 -0.242 3.681 3.960 -0.061 0.000 0.223 193 G C 0.741 175.737 174.900 0.160 0.000 1.015 193 G CA 0.296 45.480 45.100 0.140 0.000 0.621 193 G HN 0.565 nan 8.290 nan 0.000 0.506 194 D N 1.271 121.754 120.400 0.139 0.000 2.289 194 D HA 0.179 4.782 4.640 -0.061 0.000 0.207 194 D C 1.524 177.904 176.300 0.134 0.000 0.966 194 D CA 0.864 54.942 54.000 0.130 0.000 0.868 194 D CB -0.041 40.823 40.800 0.106 0.000 0.943 194 D HN 0.398 nan 8.370 nan 0.000 0.514 195 S N -0.549 115.237 115.700 0.145 0.000 2.553 195 S HA 0.235 4.669 4.470 -0.061 0.000 0.293 195 S C 1.625 176.275 174.600 0.083 0.000 1.296 195 S CA 0.905 59.193 58.200 0.148 0.000 1.046 195 S CB 0.746 64.070 63.200 0.207 0.000 0.810 195 S HN 0.486 nan 8.310 nan 0.000 0.505 196 G N 1.606 110.448 108.800 0.071 0.000 2.234 196 G HA2 -0.208 3.715 3.960 -0.061 0.000 0.260 196 G HA3 -0.208 3.715 3.960 -0.061 0.000 0.260 196 G C 0.444 175.419 174.900 0.124 0.000 0.987 196 G CA 0.116 45.254 45.100 0.064 0.000 0.625 196 G HN 1.158 nan 8.290 nan 0.000 0.532 197 G N 0.768 109.653 108.800 0.141 0.000 2.634 197 G HA2 0.587 4.510 3.960 -0.061 0.000 0.255 197 G HA3 0.587 4.510 3.960 -0.061 0.000 0.255 197 G C -2.008 173.002 174.900 0.183 0.000 1.205 197 G CA -0.216 44.969 45.100 0.143 0.000 0.884 197 G HN 0.376 nan 8.290 nan 0.000 0.549 198 P HA 0.305 nan 4.420 nan 0.000 0.292 198 P C -1.481 175.948 177.300 0.216 0.000 1.283 198 P CA -0.517 62.697 63.100 0.190 0.000 0.835 198 P CB 1.577 33.349 31.700 0.121 0.000 1.017 199 F N 4.799 124.819 119.950 0.116 0.000 2.375 199 F HA 0.403 4.894 4.527 -0.061 0.000 0.361 199 F C -0.525 175.332 175.800 0.095 0.000 1.117 199 F CA -0.602 57.419 58.000 0.034 0.000 1.037 199 F CB 0.853 39.776 39.000 -0.128 0.000 1.192 199 F HN 0.172 nan 8.300 nan 0.000 0.452 200 V N 4.122 123.938 119.914 -0.163 0.000 2.919 200 V HA 0.708 4.791 4.120 -0.061 0.000 0.316 200 V C -0.662 175.449 176.094 0.028 0.000 1.077 200 V CA -0.966 61.375 62.300 0.068 0.000 0.977 200 V CB 2.076 34.010 31.823 0.186 0.000 1.039 200 V HN 0.852 nan 8.190 nan 0.000 0.441 201 M N 2.141 121.856 119.600 0.191 0.000 2.501 201 M HA 0.534 4.977 4.480 -0.061 0.000 0.293 201 M C -0.912 175.344 176.300 -0.073 0.000 1.192 201 M CA -0.564 54.769 55.300 0.056 0.000 0.886 201 M CB 2.797 35.411 32.600 0.024 0.000 1.710 201 M HN 0.797 nan 8.290 nan 0.000 0.457 202 K N 1.417 121.519 120.400 -0.495 0.000 2.263 202 K HA 0.364 4.647 4.320 -0.061 0.000 0.272 202 K C -0.420 175.942 176.600 -0.398 0.000 1.033 202 K CA -0.182 55.590 56.287 -0.859 0.000 0.884 202 K CB 1.328 32.917 32.500 -1.518 0.000 1.107 202 K HN 0.666 nan 8.250 nan 0.000 0.460 203 S N 5.426 121.012 115.700 -0.190 0.000 2.516 203 S HA 0.168 4.601 4.470 -0.061 0.000 0.282 203 S C -1.981 172.526 174.600 -0.155 0.000 1.286 203 S CA -1.218 56.916 58.200 -0.109 0.000 1.066 203 S CB 0.440 63.669 63.200 0.048 0.000 0.884 203 S HN 0.519 nan 8.310 nan 0.000 0.491 204 P HA 0.274 nan 4.420 nan 0.000 0.230 204 P C -0.895 176.347 177.300 -0.097 0.000 1.791 204 P CA -0.250 62.766 63.100 -0.140 0.000 1.020 204 P CB -0.542 31.069 31.700 -0.148 0.000 1.977 205 N N 0.522 119.185 118.700 -0.061 0.000 2.305 205 N HA 0.150 4.853 4.740 -0.061 0.000 0.248 205 N C 0.087 175.504 175.510 -0.154 0.000 1.290 205 N CA -0.282 52.695 53.050 -0.122 0.000 0.873 205 N CB 0.661 39.095 38.487 -0.088 0.000 1.261 205 N HN 0.142 nan 8.380 nan 0.000 0.504 206 R N -0.821 119.612 120.500 -0.112 0.000 2.643 206 R HA 0.414 4.717 4.340 -0.061 0.000 0.272 206 R C -0.832 175.323 176.300 -0.243 0.000 0.995 206 R CA -0.630 55.381 56.100 -0.149 0.000 1.032 206 R CB 1.125 31.297 30.300 -0.213 0.000 1.126 206 R HN 0.088 nan 8.270 nan 0.000 0.505 207 W N 1.186 122.385 121.300 -0.168 0.000 2.351 207 W HA 0.308 4.935 4.660 -0.055 0.000 0.311 207 W C -0.576 175.806 176.519 -0.228 0.000 1.168 207 W CA 0.017 57.301 57.345 -0.100 0.000 1.200 207 W CB 0.605 30.019 29.460 -0.077 0.000 1.221 207 W HN 0.379 nan 8.180 nan 0.000 0.519 208 Y N 1.205 121.624 120.300 0.198 0.000 2.409 208 Y HA 0.221 4.735 4.550 -0.060 0.000 0.343 208 Y C 0.102 176.105 175.900 0.172 0.000 0.973 208 Y CA -1.343 56.843 58.100 0.144 0.000 1.064 208 Y CB 1.931 40.433 38.460 0.070 0.000 1.207 208 Y HN 0.304 nan 8.280 nan 0.000 0.452 209 Q N 3.485 123.472 119.800 0.311 0.000 2.337 209 Q HA 0.205 4.508 4.340 -0.061 0.000 0.255 209 Q C -0.010 176.178 176.000 0.313 0.000 0.997 209 Q CA -0.369 55.604 55.803 0.284 0.000 0.925 209 Q CB 0.634 29.513 28.738 0.235 0.000 1.212 209 Q HN 0.760 nan 8.270 nan 0.000 0.436 210 M N 2.027 121.834 119.600 0.345 0.000 2.501 210 M HA 0.286 4.730 4.480 -0.061 0.000 0.261 210 M C 0.707 177.237 176.300 0.383 0.000 1.129 210 M CA 0.504 55.973 55.300 0.281 0.000 1.126 210 M CB 0.186 32.882 32.600 0.159 0.000 1.359 210 M HN 0.576 nan 8.290 nan 0.000 0.471 211 G N 0.316 109.419 108.800 0.506 0.000 2.695 211 G HA2 0.727 4.651 3.960 -0.061 0.000 0.290 211 G HA3 0.727 4.651 3.960 -0.061 0.000 0.290 211 G C -1.475 173.652 174.900 0.379 0.000 1.410 211 G CA -0.606 44.761 45.100 0.445 0.000 0.844 211 G HN 0.120 nan 8.290 nan 0.000 0.478 212 I N 0.799 121.556 120.570 0.313 0.000 2.436 212 I HA 0.244 4.377 4.170 -0.061 0.000 0.289 212 I C 0.037 176.318 176.117 0.273 0.000 1.010 212 I CA -1.047 60.423 61.300 0.284 0.000 1.098 212 I CB 2.264 40.392 38.000 0.213 0.000 1.266 212 I HN 0.124 nan 8.210 nan 0.000 0.434 213 V N 5.299 125.385 119.914 0.287 0.000 2.506 213 V HA -0.075 4.009 4.120 -0.061 0.000 0.296 213 V C 0.966 177.078 176.094 0.030 0.000 1.004 213 V CA 0.794 63.131 62.300 0.061 0.000 1.150 213 V CB 0.621 32.526 31.823 0.137 0.000 0.911 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.384 121.004 115.700 -0.133 0.000 2.877 214 S HA 0.312 4.745 4.470 -0.061 0.000 0.230 214 S C 0.044 174.757 174.600 0.189 0.000 0.999 214 S CA 0.036 58.321 58.200 0.141 0.000 0.866 214 S CB 0.492 63.790 63.200 0.162 0.000 0.819 214 S HN 0.883 nan 8.310 nan 0.000 0.607 215 W N -0.255 120.988 121.300 -0.096 0.000 3.066 215 W HA 0.639 5.261 4.660 -0.062 0.000 0.330 215 W C -0.615 175.895 176.519 -0.016 0.000 1.253 215 W CA -0.652 56.636 57.345 -0.095 0.000 1.187 215 W CB 0.364 29.734 29.460 -0.150 0.000 1.434 215 W HN 0.456 nan 8.180 nan 0.000 0.572 216 G N 0.418 109.383 108.800 0.275 0.000 2.608 216 G HA2 0.525 4.448 3.960 -0.061 0.000 0.291 216 G HA3 0.525 4.448 3.960 -0.061 0.000 0.291 216 G C -1.965 173.104 174.900 0.282 0.000 1.425 216 G CA -0.844 44.361 45.100 0.175 0.000 0.787 216 G HN 0.501 nan 8.290 nan 0.000 0.484 220 c N 0.030 118.652 118.600 0.037 0.000 2.446 220 c HA 0.726 5.259 4.570 -0.061 0.000 0.329 220 c C -0.488 173.618 174.090 0.027 0.000 1.166 220 c CA -0.063 56.288 56.329 0.036 0.000 1.341 220 c CB 0.502 43.038 42.510 0.044 0.000 1.970 220 c HN 1.154 nan 8.230 nan 0.000 0.452 221 D N 2.514 122.928 120.400 0.024 0.000 5.070 221 D HA -0.150 4.454 4.640 -0.061 0.000 0.239 221 D C -1.098 175.200 176.300 -0.004 0.000 1.194 221 D CA 1.360 55.372 54.000 0.019 0.000 1.284 221 D CB 0.020 40.843 40.800 0.037 0.000 0.729 221 D HN 0.691 nan 8.370 nan 0.000 0.365 222 D N 1.769 122.135 120.400 -0.057 0.000 2.350 222 D HA 0.677 5.280 4.640 -0.061 0.000 0.245 222 D C 1.468 177.702 176.300 -0.109 0.000 1.036 222 D CA 0.376 54.331 54.000 -0.074 0.000 0.848 222 D CB 1.475 42.258 40.800 -0.029 0.000 1.307 222 D HN 0.583 nan 8.370 nan 0.000 0.469 223 G N 1.086 109.780 108.800 -0.177 0.000 2.184 223 G HA2 -0.250 3.673 3.960 -0.061 0.000 0.264 223 G HA3 -0.250 3.673 3.960 -0.061 0.000 0.264 223 G C 0.294 175.016 174.900 -0.297 0.000 0.975 223 G CA 0.226 45.230 45.100 -0.161 0.000 0.642 223 G HN 0.337 nan 8.290 nan 0.000 0.536 224 K N -0.630 119.507 120.400 -0.438 0.000 2.221 224 K HA 0.792 5.075 4.320 -0.061 0.000 0.243 224 K C -0.812 175.364 176.600 -0.708 0.000 0.968 224 K CA -0.625 55.458 56.287 -0.339 0.000 0.846 224 K CB 1.633 34.077 32.500 -0.093 0.000 1.141 224 K HN 0.226 nan 8.250 nan 0.000 0.434 225 Y N -1.659 118.659 120.300 0.030 0.000 2.588 225 Y HA 0.430 4.943 4.550 -0.062 0.000 0.343 225 Y C 0.679 176.455 175.900 -0.207 0.000 1.065 225 Y CA -1.198 56.836 58.100 -0.110 0.000 1.038 225 Y CB 1.952 40.263 38.460 -0.248 0.000 1.297 225 Y HN 0.677 nan 8.280 nan 0.000 0.467 226 G N 0.792 109.533 108.800 -0.097 0.000 2.420 226 G HA2 0.508 4.432 3.960 -0.061 0.000 0.284 226 G HA3 0.508 4.432 3.960 -0.061 0.000 0.284 226 G C -1.572 172.891 174.900 -0.729 0.000 1.177 226 G CA -0.189 44.726 45.100 -0.309 0.000 0.841 226 G HN 0.311 nan 8.290 nan 0.000 0.527 227 F N 0.082 119.432 119.950 -1.001 0.000 2.480 227 F HA 0.565 5.054 4.527 -0.062 0.000 0.329 227 F C -0.484 174.616 175.800 -1.167 0.000 1.091 227 F CA -0.471 56.884 58.000 -1.075 0.000 0.972 227 F CB 2.128 40.148 39.000 -1.632 0.000 1.150 227 F HN 0.318 nan 8.300 nan 0.000 0.467 228 Y N -0.082 119.815 120.300 -0.672 0.000 2.462 228 Y HA 0.412 4.924 4.550 -0.063 0.000 0.346 228 Y C 0.153 175.786 175.900 -0.446 0.000 0.976 228 Y CA -1.357 56.346 58.100 -0.663 0.000 1.044 228 Y CB 1.749 39.441 38.460 -1.280 0.000 1.230 228 Y HN 0.408 nan 8.280 nan 0.000 0.455 229 T N 2.693 117.248 114.554 0.002 0.000 2.853 229 T HA -0.040 4.273 4.350 -0.061 0.000 0.298 229 T C -0.196 174.650 174.700 0.243 0.000 0.978 229 T CA -0.078 62.106 62.100 0.139 0.000 1.152 229 T CB -0.197 68.773 68.868 0.170 0.000 0.914 229 T HN 0.457 nan 8.240 nan 0.000 0.539 230 H N 4.486 123.697 119.070 0.235 0.000 3.157 230 H HA 0.145 4.664 4.556 -0.061 0.000 0.260 230 H C 1.016 176.509 175.328 0.275 0.000 1.232 230 H CA -0.492 55.777 56.048 0.368 0.000 1.488 230 H CB 0.015 29.963 29.762 0.310 0.000 1.548 230 H HN 0.393 nan 8.280 nan 0.000 0.487 231 V N 6.081 126.260 119.914 0.442 0.000 2.287 231 V HA -0.292 3.792 4.120 -0.061 0.000 0.248 231 V C 2.229 178.554 176.094 0.385 0.000 1.053 231 V CA 1.833 64.356 62.300 0.371 0.000 1.027 231 V CB -0.903 31.116 31.823 0.328 0.000 0.646 231 V HN 0.589 nan 8.190 nan 0.000 0.447 232 F N 1.378 121.546 119.950 0.364 0.000 2.126 232 F HA -0.153 4.337 4.527 -0.062 0.000 0.299 232 F C 2.559 178.483 175.800 0.207 0.000 1.096 232 F CA 1.570 59.734 58.000 0.274 0.000 1.255 232 F CB -0.324 38.828 39.000 0.253 0.000 0.997 232 F HN -0.024 nan 8.300 nan 0.000 0.479 233 R N 0.262 120.755 120.500 -0.011 0.000 2.193 233 R HA -0.061 4.242 4.340 -0.061 0.000 0.229 233 R C 1.653 177.866 176.300 -0.144 0.000 1.110 233 R CA 1.079 57.030 56.100 -0.249 0.000 0.988 233 R CB -0.710 29.422 30.300 -0.281 0.000 0.871 233 R HN 0.378 nan 8.270 nan 0.000 0.458 234 L N -0.067 121.158 121.223 0.003 0.000 2.769 234 L HA 0.184 4.487 4.340 -0.061 0.000 0.240 234 L C 1.999 178.968 176.870 0.165 0.000 1.163 234 L CA -0.060 54.849 54.840 0.115 0.000 0.962 234 L CB 0.155 42.320 42.059 0.176 0.000 1.258 234 L HN -0.064 nan 8.230 nan 0.000 0.513 235 K N 1.499 121.900 120.400 0.001 0.000 2.147 235 K HA -0.223 4.061 4.320 -0.061 0.000 0.205 235 K C 2.455 179.064 176.600 0.015 0.000 1.049 235 K CA 1.753 58.053 56.287 0.021 0.000 0.936 235 K CB 0.119 32.607 32.500 -0.021 0.000 0.722 235 K HN 0.315 nan 8.250 nan 0.000 0.446 236 K N 0.216 120.611 120.400 -0.008 0.000 2.097 236 K HA -0.193 4.090 4.320 -0.061 0.000 0.206 236 K C 1.475 178.104 176.600 0.049 0.000 1.049 236 K CA 1.552 57.842 56.287 0.005 0.000 0.933 236 K CB -1.273 31.229 32.500 0.003 0.000 0.717 236 K HN 0.548 nan 8.250 nan 0.000 0.442 237 W N 0.740 122.031 121.300 -0.015 0.000 2.381 237 W HA -0.035 4.587 4.660 -0.063 0.000 0.301 237 W C 1.679 178.172 176.519 -0.043 0.000 1.205 237 W CA 1.499 58.839 57.345 -0.007 0.000 1.285 237 W CB -0.083 29.432 29.460 0.090 0.000 1.133 237 W HN 0.225 nan 8.180 nan 0.000 0.521 238 I N 0.654 121.170 120.570 -0.091 0.000 2.163 238 I HA -0.394 3.739 4.170 -0.061 0.000 0.243 238 I C 2.599 178.462 176.117 -0.423 0.000 1.085 238 I CA 1.871 62.971 61.300 -0.334 0.000 1.347 238 I CB -0.802 37.173 38.000 -0.042 0.000 1.044 238 I HN 0.098 nan 8.210 nan 0.000 0.408 239 Q N 0.526 120.175 119.800 -0.251 0.000 2.061 239 Q HA -0.281 4.022 4.340 -0.061 0.000 0.204 239 Q C 2.267 178.082 176.000 -0.309 0.000 0.984 239 Q CA 1.697 57.358 55.803 -0.237 0.000 0.846 239 Q CB -0.241 28.421 28.738 -0.128 0.000 0.902 239 Q HN 0.399 nan 8.270 nan 0.000 0.421 240 K N 0.500 120.716 120.400 -0.307 0.000 2.001 240 K HA -0.202 4.082 4.320 -0.061 0.000 0.214 240 K C 2.037 178.362 176.600 -0.458 0.000 1.050 240 K CA 1.739 57.831 56.287 -0.324 0.000 0.934 240 K CB -0.132 32.213 32.500 -0.258 0.000 0.718 240 K HN 0.035 nan 8.250 nan 0.000 0.443 241 V N 1.648 121.188 119.914 -0.624 0.000 2.287 241 V HA -0.284 3.799 4.120 -0.061 0.000 0.248 241 V C 2.353 178.131 176.094 -0.527 0.000 1.053 241 V CA 1.995 63.948 62.300 -0.579 0.000 1.027 241 V CB -0.379 30.862 31.823 -0.970 0.000 0.646 241 V HN 0.345 nan 8.190 nan 0.000 0.447 242 I N 1.428 121.571 120.570 -0.711 0.000 2.179 242 I HA -0.249 3.884 4.170 -0.061 0.000 0.242 242 I C 2.278 178.200 176.117 -0.324 0.000 1.088 242 I CA 2.181 63.045 61.300 -0.726 0.000 1.357 242 I CB -0.618 36.873 38.000 -0.847 0.000 1.051 242 I HN 0.547 nan 8.210 nan 0.000 0.409 243 D N -0.149 120.070 120.400 -0.302 0.000 2.347 243 D HA -0.232 4.371 4.640 -0.061 0.000 0.215 243 D C 1.957 178.111 176.300 -0.243 0.000 0.976 243 D CA 0.632 54.511 54.000 -0.202 0.000 0.884 243 D CB -0.269 40.430 40.800 -0.169 0.000 0.915 243 D HN 0.442 nan 8.370 nan 0.000 0.526 244 Q N -0.938 118.608 119.800 -0.423 0.000 2.297 244 Q HA 0.086 4.390 4.340 -0.061 0.000 0.203 244 Q C 0.455 176.024 176.000 -0.719 0.000 0.931 244 Q CA 0.452 55.860 55.803 -0.658 0.000 0.885 244 Q CB 0.083 28.208 28.738 -1.022 0.000 0.991 244 Q HN 0.386 nan 8.270 nan 0.000 0.498 245 F N -0.108 119.827 119.950 -0.024 0.000 2.683 245 F HA 0.444 4.934 4.527 -0.061 0.000 0.306 245 F C 0.766 176.727 175.800 0.269 0.000 1.102 245 F CA 0.023 58.099 58.000 0.126 0.000 1.244 245 F CB 1.339 40.425 39.000 0.144 0.000 1.029 245 F HN 0.170 nan 8.300 nan 0.000 0.545 246 G N 0.000 108.984 108.800 0.306 0.000 5.446 246 G HA2 0.000 3.923 3.960 -0.061 0.000 0.244 246 G HA3 0.000 3.923 3.960 -0.061 0.000 0.244 246 G CA 0.000 45.302 45.100 0.337 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925