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 1no9_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 ETWXGQPSVL 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 0.000 176.153 176.117 0.060 0.000 1.063 16 I CA 0.000 61.333 61.300 0.055 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 5.727 125.684 119.914 0.073 0.000 2.427 17 V HA 0.462 4.526 4.120 -0.093 0.000 0.286 17 V C 0.675 176.812 176.094 0.071 0.000 1.034 17 V CA -0.320 62.022 62.300 0.071 0.000 0.893 17 V CB 1.349 33.217 31.823 0.075 0.000 0.982 17 V HN 0.856 nan 8.190 nan 0.000 0.452 18 E N 1.731 121.966 120.200 0.058 0.000 2.513 18 E HA -0.175 4.119 4.350 -0.093 0.000 0.257 18 E C 0.499 177.133 176.600 0.055 0.000 1.098 18 E CA 1.007 57.439 56.400 0.053 0.000 0.752 18 E CB -1.205 28.530 29.700 0.058 0.000 1.324 18 E HN 0.996 nan 8.360 nan 0.000 0.403 19 G N -0.195 108.633 108.800 0.046 0.000 2.857 19 G HA2 0.734 4.638 3.960 -0.093 0.000 0.217 19 G HA3 0.734 4.638 3.960 -0.093 0.000 0.217 19 G C -0.073 174.841 174.900 0.023 0.000 1.357 19 G CA 0.360 45.482 45.100 0.038 0.000 1.033 19 G HN 0.405 nan 8.290 nan 0.000 0.571 20 S N -1.352 114.354 115.700 0.010 0.000 2.638 20 S HA 0.483 4.898 4.470 -0.093 0.000 0.274 20 S C -1.694 172.901 174.600 -0.007 0.000 1.157 20 S CA -0.814 57.390 58.200 0.007 0.000 0.826 20 S CB 1.901 65.108 63.200 0.012 0.000 1.139 20 S HN 0.337 nan 8.310 nan 0.000 0.474 21 D N 1.704 122.105 120.400 0.001 0.000 2.458 21 D HA 0.509 5.093 4.640 -0.093 0.000 0.243 21 D C 0.549 176.857 176.300 0.014 0.000 1.146 21 D CA 0.550 54.551 54.000 0.003 0.000 0.877 21 D CB 0.897 41.716 40.800 0.032 0.000 1.176 21 D HN 0.863 nan 8.370 nan 0.000 0.461 22 A N 2.955 125.782 122.820 0.011 0.000 2.332 22 A HA 0.230 4.494 4.320 -0.093 0.000 0.258 22 A C 0.496 178.135 177.584 0.092 0.000 1.087 22 A CA -0.408 51.638 52.037 0.015 0.000 0.802 22 A CB 0.358 19.333 19.000 -0.041 0.000 1.042 22 A HN 0.552 nan 8.150 nan 0.000 0.489 23 E N 0.549 120.748 120.200 -0.002 0.000 2.349 23 E HA 0.262 4.556 4.350 -0.093 0.000 0.262 23 E C -0.287 176.243 176.600 -0.116 0.000 1.088 23 E CA -0.685 55.689 56.400 -0.043 0.000 0.899 23 E CB 0.645 30.311 29.700 -0.057 0.000 1.044 23 E HN 0.461 nan 8.360 nan 0.000 0.420 24 I N 1.762 122.203 120.570 -0.215 0.000 2.683 24 I HA -0.041 4.073 4.170 -0.093 0.000 0.286 24 I C 1.525 177.572 176.117 -0.117 0.000 1.175 24 I CA 1.068 62.211 61.300 -0.263 0.000 1.429 24 I CB -0.324 37.548 38.000 -0.212 0.000 1.371 24 I HN 0.938 nan 8.210 nan 0.000 0.569 25 G N 5.406 114.166 108.800 -0.067 0.000 2.168 25 G HA2 -0.360 3.545 3.960 -0.093 0.000 0.263 25 G HA3 -0.360 3.545 3.960 -0.093 0.000 0.263 25 G C 1.034 175.776 174.900 -0.263 0.000 0.977 25 G CA 0.709 45.737 45.100 -0.120 0.000 0.659 25 G HN 0.639 nan 8.290 nan 0.000 0.533 26 M N 0.011 119.456 119.600 -0.258 0.000 2.229 26 M HA 0.112 4.537 4.480 -0.093 0.000 0.264 26 M C 0.725 176.667 176.300 -0.596 0.000 1.063 26 M CA 1.931 57.030 55.300 -0.335 0.000 1.114 26 M CB 0.189 32.653 32.600 -0.226 0.000 1.387 26 M HN 0.178 nan 8.290 nan 0.000 0.420 27 S N 0.881 116.177 115.700 -0.673 0.000 2.204 27 S HA 0.285 4.699 4.470 -0.093 0.000 0.147 27 S C -1.974 171.954 174.600 -1.119 0.000 1.711 27 S CA -1.000 56.523 58.200 -1.128 0.000 1.274 27 S CB 0.993 63.812 63.200 -0.635 0.000 1.257 27 S HN 0.306 nan 8.310 nan 0.000 0.404 28 P HA -0.024 nan 4.420 nan 0.000 0.234 28 P C 0.495 177.583 177.300 -0.355 0.000 1.167 28 P CA 0.568 63.326 63.100 -0.570 0.000 0.763 28 P CB -0.220 31.249 31.700 -0.385 0.000 0.835 29 W N -0.871 120.410 121.300 -0.032 0.000 3.290 29 W HA 0.422 5.032 4.660 -0.084 0.000 0.287 29 W C 0.603 177.141 176.519 0.032 0.000 1.288 29 W CA -0.707 56.631 57.345 -0.010 0.000 1.725 29 W CB -1.411 28.031 29.460 -0.030 0.000 1.103 29 W HN -0.159 nan 8.180 nan 0.000 0.670 30 Q N 2.180 121.972 119.800 -0.013 0.000 2.311 30 Q HA 0.339 4.623 4.340 -0.093 0.000 0.272 30 Q C -0.779 175.347 176.000 0.211 0.000 1.012 30 Q CA 0.197 56.056 55.803 0.093 0.000 0.891 30 Q CB 1.024 29.698 28.738 -0.105 0.000 1.201 30 Q HN 0.112 nan 8.270 nan 0.000 0.391 31 V N 5.403 125.483 119.914 0.277 0.000 2.735 31 V HA 0.457 4.521 4.120 -0.093 0.000 0.310 31 V C -0.459 175.862 176.094 0.377 0.000 1.061 31 V CA -0.885 61.589 62.300 0.289 0.000 0.913 31 V CB 1.948 33.904 31.823 0.221 0.000 1.005 31 V HN 0.948 nan 8.190 nan 0.000 0.428 32 M N 4.548 124.313 119.600 0.276 0.000 2.205 32 M HA 0.577 5.002 4.480 -0.093 0.000 0.344 32 M C -1.544 174.844 176.300 0.148 0.000 1.085 32 M CA -0.611 54.801 55.300 0.187 0.000 1.001 32 M CB 1.250 33.720 32.600 -0.218 0.000 1.626 32 M HN 0.593 nan 8.290 nan 0.000 0.442 33 L N 5.590 126.912 121.223 0.164 0.000 2.260 33 L HA 0.409 4.693 4.340 -0.093 0.000 0.289 33 L C -1.422 175.545 176.870 0.162 0.000 1.057 33 L CA -0.195 54.727 54.840 0.136 0.000 0.811 33 L CB 0.666 42.782 42.059 0.095 0.000 1.184 33 L HN 0.641 nan 8.230 nan 0.000 0.429 34 F N 4.628 124.562 119.950 -0.026 0.000 2.467 34 F HA 0.519 5.003 4.527 -0.073 0.000 0.336 34 F C 0.411 176.188 175.800 -0.038 0.000 1.123 34 F CA -0.707 57.264 58.000 -0.049 0.000 0.964 34 F CB 1.206 40.166 39.000 -0.068 0.000 1.136 34 F HN 0.414 nan 8.300 nan 0.000 0.447 35 R N 1.974 122.154 120.500 -0.534 0.000 2.650 35 R HA 0.468 4.752 4.340 -0.093 0.000 0.232 35 R C -0.400 175.636 176.300 -0.440 0.000 1.247 35 R CA 0.018 55.888 56.100 -0.383 0.000 1.061 35 R CB 0.331 30.433 30.300 -0.329 0.000 1.279 35 R HN 0.679 nan 8.270 nan 0.000 0.549 36 S N 1.826 117.453 115.700 -0.121 0.000 2.465 36 S HA 0.255 4.669 4.470 -0.093 0.000 0.280 36 S C -1.836 172.705 174.600 -0.098 0.000 1.232 36 S CA -1.226 56.914 58.200 -0.099 0.000 1.066 36 S CB 0.268 63.432 63.200 -0.059 0.000 0.929 36 S HN 0.564 nan 8.310 nan 0.000 0.494 37 P HA 0.140 nan 4.420 nan 0.000 0.272 37 P C -0.834 176.342 177.300 -0.205 0.000 1.230 37 P CA -0.498 62.534 63.100 -0.114 0.000 0.788 37 P CB 0.471 32.118 31.700 -0.089 0.000 0.949 38 Q N 1.502 121.179 119.800 -0.204 0.000 2.324 38 Q HA 0.165 4.449 4.340 -0.093 0.000 0.257 38 Q C 0.187 175.903 176.000 -0.473 0.000 1.080 38 Q CA 0.182 55.740 55.803 -0.409 0.000 0.907 38 Q CB 0.316 29.028 28.738 -0.044 0.000 1.274 38 Q HN 0.500 nan 8.270 nan 0.000 0.434 39 E N 1.367 121.116 120.200 -0.751 0.000 2.413 39 E HA 0.430 4.724 4.350 -0.093 0.000 0.277 39 E C -1.300 175.041 176.600 -0.432 0.000 0.958 39 E CA -1.161 54.982 56.400 -0.428 0.000 0.779 39 E CB 1.062 30.621 29.700 -0.235 0.000 1.278 39 E HN 0.248 nan 8.360 nan 0.000 0.456 40 L N 1.973 123.122 121.223 -0.122 0.000 2.410 40 L HA 0.148 4.432 4.340 -0.093 0.000 0.273 40 L C -0.307 176.540 176.870 -0.037 0.000 1.144 40 L CA -0.039 54.801 54.840 0.001 0.000 0.863 40 L CB 0.788 42.867 42.059 0.034 0.000 1.140 40 L HN 0.815 nan 8.230 nan 0.000 0.463 41 L N 4.506 125.722 121.223 -0.012 0.000 2.349 41 L HA 0.365 4.650 4.340 -0.093 0.000 0.200 41 L C 0.210 177.098 176.870 0.030 0.000 1.064 41 L CA 0.930 55.761 54.840 -0.014 0.000 0.821 41 L CB 0.352 42.392 42.059 -0.032 0.000 1.027 41 L HN 0.797 nan 8.230 nan 0.000 0.476 42 c N -2.993 115.650 118.600 0.071 0.000 3.259 42 c HA 0.636 5.151 4.570 -0.093 0.000 0.344 42 c C 0.324 174.513 174.090 0.165 0.000 1.401 42 c CA -0.891 55.494 56.329 0.093 0.000 1.219 42 c CB 0.801 43.329 42.510 0.030 0.000 1.521 42 c HN 0.451 nan 8.230 nan 0.000 0.455 43 G N 0.015 108.922 108.800 0.179 0.000 2.531 43 G HA2 0.903 4.807 3.960 -0.093 0.000 0.313 43 G HA3 0.903 4.807 3.960 -0.093 0.000 0.313 43 G C -0.603 174.409 174.900 0.187 0.000 1.238 43 G CA 0.421 45.661 45.100 0.234 0.000 0.994 43 G HN 1.744 nan 8.290 nan 0.000 0.493 44 A N -1.108 121.838 122.820 0.209 0.000 2.483 44 A HA 0.831 5.095 4.320 -0.093 0.000 0.294 44 A C -0.480 177.236 177.584 0.221 0.000 1.077 44 A CA 0.195 52.348 52.037 0.194 0.000 0.633 44 A CB 0.906 20.014 19.000 0.180 0.000 1.318 44 A HN 2.160 nan 8.150 nan 0.000 0.455 45 S N -0.741 115.091 115.700 0.220 0.000 2.546 45 S HA 0.678 5.092 4.470 -0.093 0.000 0.274 45 S C -1.333 173.406 174.600 0.233 0.000 1.121 45 S CA -0.558 57.791 58.200 0.248 0.000 0.887 45 S CB 1.429 64.769 63.200 0.233 0.000 1.094 45 S HN 1.881 nan 8.310 nan 0.000 0.474 46 L N 3.230 124.606 121.223 0.253 0.000 2.260 46 L HA 0.560 4.844 4.340 -0.093 0.000 0.289 46 L C 0.514 177.489 176.870 0.176 0.000 1.057 46 L CA -0.399 54.573 54.840 0.219 0.000 0.811 46 L CB 0.478 42.659 42.059 0.204 0.000 1.184 46 L HN 0.856 nan 8.230 nan 0.000 0.429 47 I N 1.295 121.971 120.570 0.176 0.000 4.018 47 I HA 0.417 4.532 4.170 -0.093 0.000 0.337 47 I C 0.325 176.521 176.117 0.132 0.000 1.327 47 I CA 0.253 61.624 61.300 0.118 0.000 1.100 47 I CB -0.003 38.063 38.000 0.110 0.000 1.025 47 I HN 0.606 nan 8.210 nan 0.000 0.396 48 S N 0.458 116.289 115.700 0.218 0.000 2.683 48 S HA 0.154 4.568 4.470 -0.093 0.000 0.269 48 S C -0.162 174.672 174.600 0.390 0.000 1.165 48 S CA 0.004 58.376 58.200 0.287 0.000 0.840 48 S CB 0.765 64.150 63.200 0.308 0.000 1.169 48 S HN 0.250 nan 8.310 nan 0.000 0.490 49 D N 0.310 120.951 120.400 0.401 0.000 2.350 49 D HA -0.050 4.534 4.640 -0.093 0.000 0.216 49 D C 1.216 177.593 176.300 0.129 0.000 0.968 49 D CA 1.052 55.202 54.000 0.251 0.000 0.894 49 D CB -0.340 40.411 40.800 -0.082 0.000 0.909 49 D HN 0.735 nan 8.370 nan 0.000 0.520 50 R N -2.211 118.361 120.500 0.120 0.000 2.538 50 R HA 0.259 4.543 4.340 -0.093 0.000 0.372 50 R C -0.884 175.276 176.300 -0.234 0.000 0.950 50 R CA -0.679 55.372 56.100 -0.081 0.000 1.168 50 R CB -0.469 29.715 30.300 -0.194 0.000 1.542 50 R HN -0.002 nan 8.270 nan 0.000 0.536 51 W N 1.077 122.436 121.300 0.098 0.000 2.702 51 W HA 0.585 5.189 4.660 -0.093 0.000 0.331 51 W C -0.706 175.877 176.519 0.107 0.000 1.049 51 W CA -0.800 56.599 57.345 0.090 0.000 1.230 51 W CB 2.251 31.747 29.460 0.060 0.000 1.408 51 W HN -0.298 nan 8.180 nan 0.000 0.492 52 V N 4.562 124.697 119.914 0.368 0.000 2.604 52 V HA 0.463 4.527 4.120 -0.093 0.000 0.305 52 V C -0.950 175.316 176.094 0.287 0.000 1.043 52 V CA -1.067 61.398 62.300 0.275 0.000 0.888 52 V CB 1.666 33.611 31.823 0.203 0.000 0.995 52 V HN 0.354 nan 8.190 nan 0.000 0.429 53 L N 4.041 125.411 121.223 0.244 0.000 2.317 53 L HA 0.914 5.199 4.340 -0.093 0.000 0.281 53 L C -0.074 176.917 176.870 0.202 0.000 1.024 53 L CA 0.881 55.861 54.840 0.234 0.000 0.810 53 L CB 1.926 44.111 42.059 0.211 0.000 1.240 53 L HN 0.877 nan 8.230 nan 0.000 0.427 54 T N 2.648 117.314 114.554 0.186 0.000 2.648 54 T HA 0.791 5.085 4.350 -0.093 0.000 0.304 54 T C -1.529 173.226 174.700 0.091 0.000 1.312 54 T CA -0.037 62.142 62.100 0.132 0.000 1.023 54 T CB 1.040 69.969 68.868 0.102 0.000 1.612 54 T HN 0.877 nan 8.240 nan 0.000 0.487 55 A N 0.699 123.528 122.820 0.015 0.000 2.309 55 A HA 0.730 4.994 4.320 -0.093 0.000 0.298 55 A C 1.485 178.975 177.584 -0.156 0.000 1.165 55 A CA 0.265 52.277 52.037 -0.042 0.000 0.821 55 A CB 0.369 19.331 19.000 -0.063 0.000 1.102 55 A HN 1.234 nan 8.150 nan 0.000 0.500 56 A N 1.564 124.245 122.820 -0.231 0.000 1.940 56 A HA -0.205 4.059 4.320 -0.093 0.000 0.219 56 A C 1.819 179.181 177.584 -0.371 0.000 1.176 56 A CA 1.932 53.708 52.037 -0.434 0.000 0.631 56 A CB -1.022 17.369 19.000 -1.014 0.000 0.814 56 A HN 1.124 nan 8.150 nan 0.000 0.446 57 H N -1.756 117.165 119.070 -0.248 0.000 2.545 57 H HA -0.056 4.444 4.556 -0.092 0.000 0.282 57 H C 1.719 177.064 175.328 0.028 0.000 1.020 57 H CA 1.335 57.397 56.048 0.023 0.000 1.243 57 H CB -0.776 29.090 29.762 0.173 0.000 1.377 57 H HN 0.420 nan 8.280 nan 0.000 0.581 58 c N 1.131 119.469 118.600 -0.437 0.000 2.448 58 c HA 0.207 4.721 4.570 -0.093 0.000 0.280 58 c C 1.492 175.520 174.090 -0.104 0.000 1.398 58 c CA -0.116 56.053 56.329 -0.266 0.000 1.774 58 c CB -0.736 41.642 42.510 -0.220 0.000 1.888 58 c HN 0.349 nan 8.230 nan 0.000 0.519 59 L N -0.037 121.134 121.223 -0.086 0.000 2.331 59 L HA 0.463 4.747 4.340 -0.093 0.000 0.268 59 L C 0.658 177.509 176.870 -0.031 0.000 1.015 59 L CA -0.232 54.580 54.840 -0.047 0.000 0.807 59 L CB 1.128 43.165 42.059 -0.037 0.000 1.293 59 L HN 0.083 nan 8.230 nan 0.000 0.451 60 T N -3.725 110.804 114.554 -0.042 0.000 2.923 60 T HA 0.198 4.492 4.350 -0.093 0.000 0.281 60 T C 0.813 175.487 174.700 -0.043 0.000 0.995 60 T CA -0.740 61.333 62.100 -0.046 0.000 0.985 60 T CB 1.187 70.027 68.868 -0.047 0.000 1.114 60 T HN 0.655 nan 8.240 nan 0.000 0.548 61 E N 0.924 121.093 120.200 -0.052 0.000 2.333 61 E HA -0.166 4.128 4.350 -0.093 0.000 0.198 61 E C 0.982 177.561 176.600 -0.035 0.000 1.007 61 E CA 0.872 57.244 56.400 -0.046 0.000 0.845 61 E CB -0.526 29.135 29.700 -0.064 0.000 0.766 61 E HN 0.589 nan 8.360 nan 0.000 0.507 62 N N 1.041 119.719 118.700 -0.036 0.000 2.412 62 N HA -0.025 4.659 4.740 -0.093 0.000 0.184 62 N C 0.539 176.033 175.510 -0.028 0.000 1.101 62 N CA 0.387 53.419 53.050 -0.030 0.000 0.881 62 N CB 0.265 38.733 38.487 -0.031 0.000 0.969 62 N HN 0.211 nan 8.380 nan 0.000 0.459 63 D N 0.381 120.762 120.400 -0.032 0.000 2.354 63 D HA 0.131 4.715 4.640 -0.093 0.000 0.209 63 D C 0.624 176.902 176.300 -0.036 0.000 1.015 63 D CA 0.360 54.337 54.000 -0.038 0.000 0.867 63 D CB 1.009 41.782 40.800 -0.045 0.000 0.933 63 D HN 0.226 nan 8.370 nan 0.000 0.520 64 L N -0.098 121.114 121.223 -0.018 0.000 2.283 64 L HA 0.573 4.857 4.340 -0.093 0.000 0.259 64 L C -0.505 176.386 176.870 0.036 0.000 1.027 64 L CA -0.932 53.910 54.840 0.003 0.000 0.828 64 L CB 2.196 44.260 42.059 0.007 0.000 1.380 64 L HN -0.325 nan 8.230 nan 0.000 0.425 65 L N 1.210 122.483 121.223 0.083 0.000 2.409 65 L HA 0.702 4.986 4.340 -0.093 0.000 0.262 65 L C -0.908 176.032 176.870 0.116 0.000 0.992 65 L CA -1.088 53.812 54.840 0.101 0.000 0.817 65 L CB 2.592 44.740 42.059 0.148 0.000 1.350 65 L HN 0.395 nan 8.230 nan 0.000 0.411 66 V N -0.303 119.660 119.914 0.083 0.000 2.459 66 V HA 0.644 4.708 4.120 -0.093 0.000 0.295 66 V C -0.497 175.631 176.094 0.057 0.000 1.029 66 V CA -0.730 61.622 62.300 0.086 0.000 0.874 66 V CB 1.523 33.399 31.823 0.088 0.000 0.985 66 V HN 0.738 nan 8.190 nan 0.000 0.438 67 R N 4.860 125.380 120.500 0.032 0.000 2.343 67 R HA 0.765 5.049 4.340 -0.093 0.000 0.320 67 R C -1.040 175.280 176.300 0.032 0.000 0.956 67 R CA -0.501 55.586 56.100 -0.022 0.000 0.836 67 R CB 1.996 32.200 30.300 -0.161 0.000 1.151 67 R HN 0.772 nan 8.270 nan 0.000 0.450 68 I N 0.595 121.198 120.570 0.054 0.000 2.530 68 I HA 0.429 4.543 4.170 -0.093 0.000 0.297 68 I C 0.979 177.147 176.117 0.086 0.000 1.011 68 I CA -0.616 60.745 61.300 0.100 0.000 1.107 68 I CB 2.109 40.181 38.000 0.119 0.000 1.285 68 I HN 0.889 nan 8.210 nan 0.000 0.436 69 G N 3.346 112.215 108.800 0.115 0.000 2.136 69 G HA2 -0.216 3.688 3.960 -0.093 0.000 0.242 69 G HA3 -0.216 3.688 3.960 -0.093 0.000 0.242 69 G C 0.103 175.047 174.900 0.073 0.000 0.989 69 G CA -0.291 44.875 45.100 0.110 0.000 0.682 69 G HN 0.604 nan 8.290 nan 0.000 0.522 70 K N -1.378 119.100 120.400 0.130 0.000 2.107 70 K HA 0.610 4.874 4.320 -0.093 0.000 0.251 70 K C 0.778 177.581 176.600 0.338 0.000 1.012 70 K CA -0.185 56.185 56.287 0.140 0.000 0.920 70 K CB 1.034 33.542 32.500 0.014 0.000 1.033 70 K HN 0.315 nan 8.250 nan 0.000 0.478 71 H N -0.769 118.401 119.070 0.166 0.000 1.855 71 H HA 0.108 4.596 4.556 -0.113 0.000 0.178 71 H C 0.007 175.512 175.328 0.296 0.000 0.923 71 H CA 0.202 56.369 56.048 0.199 0.000 0.993 71 H CB 0.269 30.046 29.762 0.024 0.000 1.078 71 H HN 0.455 nan 8.280 nan 0.000 0.349 72 S N 0.815 116.554 115.700 0.065 0.000 2.549 72 S HA 0.099 4.513 4.470 -0.093 0.000 0.279 72 S C 1.457 175.986 174.600 -0.118 0.000 1.321 72 S CA -0.191 57.989 58.200 -0.033 0.000 1.054 72 S CB 0.925 64.099 63.200 -0.043 0.000 0.899 72 S HN 0.550 nan 8.310 nan 0.000 0.497 73 R N 2.028 122.447 120.500 -0.134 0.000 2.073 73 R HA -0.064 4.220 4.340 -0.093 0.000 0.229 73 R C 1.922 178.013 176.300 -0.348 0.000 1.120 73 R CA 2.072 57.919 56.100 -0.421 0.000 0.967 73 R CB -0.672 29.548 30.300 -0.132 0.000 0.862 73 R HN 0.848 nan 8.270 nan 0.000 0.436 74 T N -2.089 112.356 114.554 -0.182 0.000 3.014 74 T HA 0.258 4.553 4.350 -0.093 0.000 0.250 74 T C 0.816 175.447 174.700 -0.116 0.000 1.060 74 T CA -0.476 61.545 62.100 -0.131 0.000 1.040 74 T CB 0.165 68.995 68.868 -0.064 0.000 0.971 74 T HN -0.091 nan 8.240 nan 0.000 0.497 75 R N 0.869 121.301 120.500 -0.114 0.000 2.560 75 R HA 0.512 4.796 4.340 -0.093 0.000 0.270 75 R C -0.249 175.995 176.300 -0.093 0.000 1.074 75 R CA -1.389 54.663 56.100 -0.079 0.000 1.140 75 R CB 0.180 30.438 30.300 -0.070 0.000 1.073 75 R HN 0.392 nan 8.270 nan 0.000 0.527 76 Y N 0.850 121.065 120.300 -0.142 0.000 2.540 76 Y HA 0.514 5.033 4.550 -0.052 0.000 0.371 76 Y C -0.301 175.528 175.900 -0.119 0.000 1.337 76 Y CA -0.842 57.166 58.100 -0.153 0.000 1.590 76 Y CB 0.734 39.119 38.460 -0.124 0.000 1.676 76 Y HN 0.525 nan 8.280 nan 0.000 0.614 77 R N 1.153 121.222 120.500 -0.718 0.000 2.563 77 R HA 0.219 4.504 4.340 -0.093 0.000 0.262 77 R C -0.862 175.278 176.300 -0.267 0.000 1.128 77 R CA 0.150 55.949 56.100 -0.503 0.000 0.969 77 R CB 0.378 30.567 30.300 -0.185 0.000 1.251 77 R HN 0.977 nan 8.270 nan 0.000 0.442 78 N N 2.186 120.780 118.700 -0.176 0.000 2.936 78 N HA -0.253 4.431 4.740 -0.093 0.000 0.236 78 N C 0.342 175.790 175.510 -0.104 0.000 0.930 78 N CA 1.377 54.372 53.050 -0.092 0.000 0.966 78 N CB -0.655 37.794 38.487 -0.062 0.000 1.090 78 N HN 0.520 nan 8.380 nan 0.000 0.592 79 I N 0.264 120.720 120.570 -0.190 0.000 3.623 79 I HA 0.013 4.127 4.170 -0.093 0.000 0.253 79 I C 1.058 177.092 176.117 -0.139 0.000 1.144 79 I CA -0.115 61.054 61.300 -0.218 0.000 1.461 79 I CB 0.149 37.901 38.000 -0.413 0.000 1.575 79 I HN 0.147 nan 8.210 nan 0.000 0.445 80 E N 2.949 123.032 120.200 -0.194 0.000 2.374 80 E HA 0.269 4.564 4.350 -0.093 0.000 0.260 80 E C -0.796 175.776 176.600 -0.047 0.000 1.101 80 E CA -0.474 55.860 56.400 -0.111 0.000 0.907 80 E CB 0.908 30.512 29.700 -0.161 0.000 1.014 80 E HN -0.075 nan 8.360 nan 0.000 0.427 81 K N 2.256 122.663 120.400 0.012 0.000 2.397 81 K HA 0.457 4.721 4.320 -0.093 0.000 0.253 81 K C -0.717 175.910 176.600 0.044 0.000 0.932 81 K CA -0.632 55.681 56.287 0.043 0.000 0.795 81 K CB 1.771 34.308 32.500 0.061 0.000 1.159 81 K HN 0.568 nan 8.250 nan 0.000 0.424 82 I N 1.576 122.177 120.570 0.053 0.000 2.377 82 I HA 0.285 4.400 4.170 -0.093 0.000 0.293 82 I C -0.046 176.090 176.117 0.032 0.000 0.987 82 I CA -0.477 60.844 61.300 0.036 0.000 1.185 82 I CB 1.818 39.836 38.000 0.030 0.000 1.341 82 I HN 0.336 nan 8.210 nan 0.000 0.455 83 S N 6.413 122.132 115.700 0.032 0.000 2.566 83 S HA 0.651 5.065 4.470 -0.093 0.000 0.298 83 S C -0.386 174.225 174.600 0.018 0.000 1.083 83 S CA -0.817 57.397 58.200 0.022 0.000 0.978 83 S CB 2.145 65.359 63.200 0.023 0.000 1.073 83 S HN 0.454 nan 8.310 nan 0.000 0.491 84 M N 2.051 121.653 119.600 0.002 0.000 2.444 84 M HA 0.479 4.904 4.480 -0.093 0.000 0.319 84 M C -0.949 175.340 176.300 -0.018 0.000 1.183 84 M CA -0.534 54.764 55.300 -0.003 0.000 1.032 84 M CB 0.678 33.271 32.600 -0.011 0.000 1.569 84 M HN 0.382 nan 8.290 nan 0.000 0.468 85 L N 0.995 122.205 121.223 -0.021 0.000 2.312 85 L HA 0.276 4.561 4.340 -0.093 0.000 0.281 85 L C 1.038 177.872 176.870 -0.059 0.000 1.070 85 L CA -0.121 54.696 54.840 -0.039 0.000 0.805 85 L CB 1.161 43.205 42.059 -0.026 0.000 1.174 85 L HN 0.837 nan 8.230 nan 0.000 0.434 86 E N 1.911 122.060 120.200 -0.086 0.000 2.099 86 E HA 0.010 4.304 4.350 -0.093 0.000 0.191 86 E C 0.005 176.539 176.600 -0.111 0.000 0.962 86 E CA 0.528 56.874 56.400 -0.091 0.000 0.826 86 E CB 0.696 30.334 29.700 -0.104 0.000 0.788 86 E HN 0.440 nan 8.360 nan 0.000 0.461 87 K N 0.175 120.496 120.400 -0.132 0.000 2.542 87 K HA 0.409 4.673 4.320 -0.093 0.000 0.259 87 K C -1.813 174.657 176.600 -0.216 0.000 0.932 87 K CA -0.370 55.776 56.287 -0.235 0.000 0.820 87 K CB 1.520 33.820 32.500 -0.334 0.000 1.345 87 K HN 0.012 nan 8.250 nan 0.000 0.432 88 I N 4.490 124.878 120.570 -0.303 0.000 2.404 88 I HA 0.373 4.487 4.170 -0.093 0.000 0.293 88 I C -0.987 174.972 176.117 -0.264 0.000 0.992 88 I CA -0.940 60.282 61.300 -0.130 0.000 1.149 88 I CB 1.049 39.012 38.000 -0.061 0.000 1.315 88 I HN 0.563 nan 8.210 nan 0.000 0.446 89 Y N 6.446 126.844 120.300 0.162 0.000 2.326 89 Y HA 0.475 4.969 4.550 -0.094 0.000 0.331 89 Y C -0.044 176.077 175.900 0.367 0.000 0.962 89 Y CA -0.876 57.365 58.100 0.236 0.000 1.167 89 Y CB 1.273 39.883 38.460 0.249 0.000 1.148 89 Y HN 0.227 nan 8.280 nan 0.000 0.463 90 I N 3.064 123.868 120.570 0.389 0.000 2.437 90 I HA 0.136 4.250 4.170 -0.093 0.000 0.298 90 I C 0.502 176.727 176.117 0.181 0.000 0.984 90 I CA -0.771 60.672 61.300 0.237 0.000 1.214 90 I CB 1.079 39.171 38.000 0.153 0.000 1.365 90 I HN 0.664 nan 8.210 nan 0.000 0.469 91 H N 8.176 127.063 119.070 -0.306 0.000 2.964 91 H HA 0.054 4.554 4.556 -0.093 0.000 0.328 91 H C -1.524 173.709 175.328 -0.157 0.000 1.030 91 H CA -0.821 54.808 56.048 -0.698 0.000 1.445 91 H CB 1.343 30.564 29.762 -0.902 0.000 1.449 91 H HN 0.319 nan 8.280 nan 0.000 0.581 92 P HA -0.127 nan 4.420 nan 0.000 0.221 92 P C 0.402 177.814 177.300 0.187 0.000 1.145 92 P CA 1.263 64.408 63.100 0.075 0.000 0.795 92 P CB 0.267 31.984 31.700 0.028 0.000 0.775 93 R N -1.387 119.346 120.500 0.388 0.000 2.552 93 R HA 0.128 4.412 4.340 -0.093 0.000 0.314 93 R C 0.202 176.567 176.300 0.109 0.000 1.041 93 R CA -0.717 55.503 56.100 0.199 0.000 1.076 93 R CB -0.432 29.953 30.300 0.141 0.000 1.290 93 R HN 0.141 nan 8.270 nan 0.000 0.563 94 Y N 2.263 122.590 120.300 0.045 0.000 2.677 94 Y HA -0.024 4.471 4.550 -0.092 0.000 0.335 94 Y C -0.025 175.882 175.900 0.013 0.000 1.162 94 Y CA -0.746 57.359 58.100 0.007 0.000 1.483 94 Y CB 0.059 38.578 38.460 0.098 0.000 1.209 94 Y HN -0.079 nan 8.280 nan 0.000 0.528 95 N N 8.723 127.281 118.700 -0.237 0.000 2.918 95 N HA 0.021 4.705 4.740 -0.093 0.000 0.247 95 N C -0.352 174.802 175.510 -0.593 0.000 1.117 95 N CA -0.548 52.227 53.050 -0.459 0.000 1.005 95 N CB -0.210 38.106 38.487 -0.285 0.000 1.297 95 N HN 0.816 nan 8.380 nan 0.000 0.513 96 W N 3.661 124.456 121.300 -0.842 0.000 2.564 96 W HA 0.199 4.804 4.660 -0.092 0.000 0.447 96 W C 0.878 177.198 176.519 -0.331 0.000 0.701 96 W CA -0.629 56.333 57.345 -0.638 0.000 2.223 96 W CB -0.813 28.258 29.460 -0.648 0.000 0.990 96 W HN 0.526 nan 8.180 nan 0.000 0.698 97 E N 3.104 123.104 120.200 -0.333 0.000 2.246 97 E HA -0.372 3.922 4.350 -0.093 0.000 0.232 97 E C 1.024 177.446 176.600 -0.297 0.000 1.087 97 E CA 3.117 59.354 56.400 -0.271 0.000 0.964 97 E CB -0.146 29.404 29.700 -0.251 0.000 0.827 97 E HN 0.474 nan 8.360 nan 0.000 0.476 98 N N -1.405 117.106 118.700 -0.315 0.000 2.142 98 N HA 0.068 4.752 4.740 -0.093 0.000 0.233 98 N C 0.190 175.446 175.510 -0.424 0.000 1.335 98 N CA 0.333 53.129 53.050 -0.425 0.000 0.837 98 N CB 0.038 38.323 38.487 -0.337 0.000 1.238 98 N HN 0.322 nan 8.380 nan 0.000 0.501 99 L N -0.101 120.973 121.223 -0.247 0.000 3.898 99 L HA -0.225 4.059 4.340 -0.093 0.000 0.407 99 L C -0.592 176.333 176.870 0.092 0.000 1.207 99 L CA 0.627 55.455 54.840 -0.021 0.000 0.931 99 L CB -1.740 40.268 42.059 -0.085 0.000 2.014 99 L HN 0.244 nan 8.230 nan 0.000 0.858 100 D N 1.298 121.699 120.400 0.002 0.000 2.443 100 D HA 0.218 4.802 4.640 -0.093 0.000 0.239 100 D C 0.925 177.255 176.300 0.050 0.000 1.136 100 D CA 0.446 54.458 54.000 0.020 0.000 0.879 100 D CB 0.450 41.219 40.800 -0.051 0.000 1.195 100 D HN 0.197 nan 8.370 nan 0.000 0.443 101 R N 1.573 122.070 120.500 -0.005 0.000 3.336 101 R HA -0.208 4.076 4.340 -0.093 0.000 0.260 101 R C -0.818 175.479 176.300 -0.005 0.000 1.032 101 R CA 0.501 56.520 56.100 -0.135 0.000 0.693 101 R CB -1.626 28.412 30.300 -0.436 0.000 1.134 101 R HN 0.445 nan 8.270 nan 0.000 0.433 102 D N 1.394 121.849 120.400 0.091 0.000 2.508 102 D HA 0.332 4.916 4.640 -0.093 0.000 0.224 102 D C -0.222 176.071 176.300 -0.011 0.000 1.171 102 D CA 0.116 54.154 54.000 0.064 0.000 1.006 102 D CB 0.163 41.105 40.800 0.237 0.000 1.073 102 D HN 0.385 nan 8.370 nan 0.000 0.513 103 I N 1.167 121.671 120.570 -0.110 0.000 2.752 103 I HA 0.678 4.792 4.170 -0.093 0.000 0.295 103 I C -1.792 174.323 176.117 -0.005 0.000 1.219 103 I CA -0.646 60.648 61.300 -0.010 0.000 1.030 103 I CB 1.780 39.807 38.000 0.045 0.000 1.259 103 I HN 0.295 nan 8.210 nan 0.000 0.423 104 A N 7.100 130.026 122.820 0.177 0.000 2.574 104 A HA 0.782 5.046 4.320 -0.093 0.000 0.297 104 A C -2.062 175.776 177.584 0.423 0.000 1.062 104 A CA -0.510 51.717 52.037 0.315 0.000 0.686 104 A CB 1.696 20.785 19.000 0.149 0.000 1.285 104 A HN 0.628 nan 8.150 nan 0.000 0.403 105 L N 1.351 122.898 121.223 0.540 0.000 2.334 105 L HA 0.720 5.005 4.340 -0.093 0.000 0.273 105 L C -0.426 176.751 176.870 0.512 0.000 1.013 105 L CA -0.411 54.715 54.840 0.476 0.000 0.816 105 L CB 1.954 44.222 42.059 0.348 0.000 1.278 105 L HN 0.764 nan 8.230 nan 0.000 0.431 106 M N 3.122 122.997 119.600 0.458 0.000 2.204 106 M HA 0.384 4.808 4.480 -0.093 0.000 0.293 106 M C -0.861 175.510 176.300 0.119 0.000 0.994 106 M CA -0.484 54.982 55.300 0.277 0.000 0.925 106 M CB 2.361 35.059 32.600 0.164 0.000 1.577 106 M HN 0.345 nan 8.290 nan 0.000 0.439 107 K N 3.962 124.285 120.400 -0.128 0.000 2.227 107 K HA 0.591 4.855 4.320 -0.093 0.000 0.280 107 K C -1.098 175.309 176.600 -0.322 0.000 1.041 107 K CA -0.440 55.467 56.287 -0.634 0.000 0.905 107 K CB 0.947 32.980 32.500 -0.778 0.000 1.068 107 K HN 0.716 nan 8.250 nan 0.000 0.470 108 L N 4.318 125.354 121.223 -0.312 0.000 2.418 108 L HA 0.162 4.447 4.340 -0.093 0.000 0.265 108 L C 1.615 178.395 176.870 -0.150 0.000 1.143 108 L CA -0.265 54.481 54.840 -0.157 0.000 0.809 108 L CB 0.752 42.753 42.059 -0.097 0.000 1.124 108 L HN 0.742 nan 8.230 nan 0.000 0.456 109 K N 0.947 121.292 120.400 -0.091 0.000 2.097 109 K HA -0.041 4.223 4.320 -0.093 0.000 0.206 109 K C 0.019 176.579 176.600 -0.067 0.000 1.049 109 K CA 1.447 57.690 56.287 -0.073 0.000 0.933 109 K CB 0.221 32.693 32.500 -0.047 0.000 0.717 109 K HN 0.486 nan 8.250 nan 0.000 0.442 110 K N 0.345 120.710 120.400 -0.059 0.000 2.464 110 K HA 0.316 4.581 4.320 -0.093 0.000 0.253 110 K C -2.777 173.792 176.600 -0.051 0.000 0.933 110 K CA -2.127 54.130 56.287 -0.050 0.000 0.801 110 K CB 2.053 34.532 32.500 -0.033 0.000 1.271 110 K HN -0.221 nan 8.250 nan 0.000 0.430 111 P HA -0.041 nan 4.420 nan 0.000 0.267 111 P C -0.785 176.484 177.300 -0.051 0.000 1.200 111 P CA -0.432 62.633 63.100 -0.059 0.000 0.772 111 P CB 0.575 32.229 31.700 -0.078 0.000 0.855 112 V N 2.322 122.219 119.914 -0.028 0.000 2.617 112 V HA 0.632 4.696 4.120 -0.093 0.000 0.298 112 V C -0.180 175.859 176.094 -0.092 0.000 1.048 112 V CA -0.693 61.610 62.300 0.005 0.000 0.964 112 V CB 1.084 32.972 31.823 0.108 0.000 1.004 112 V HN 0.690 nan 8.190 nan 0.000 0.466 113 A N 5.951 128.739 122.820 -0.054 0.000 2.331 113 A HA 0.707 4.972 4.320 -0.093 0.000 0.283 113 A C -0.522 177.096 177.584 0.057 0.000 1.142 113 A CA -0.390 51.576 52.037 -0.118 0.000 0.812 113 A CB 0.119 19.092 19.000 -0.045 0.000 1.074 113 A HN 0.673 nan 8.150 nan 0.000 0.497 114 F N 1.376 121.356 119.950 0.050 0.000 2.406 114 F HA 0.560 5.030 4.527 -0.096 0.000 0.327 114 F C 1.295 177.134 175.800 0.066 0.000 1.153 114 F CA -0.156 57.887 58.000 0.071 0.000 1.218 114 F CB 1.000 40.056 39.000 0.093 0.000 1.215 114 F HN 0.772 nan 8.300 nan 0.000 0.570 115 S N -0.766 115.097 115.700 0.271 0.000 2.757 115 S HA 0.327 4.741 4.470 -0.093 0.000 0.285 115 S C 0.023 174.596 174.600 -0.044 0.000 1.196 115 S CA -0.746 57.514 58.200 0.101 0.000 0.856 115 S CB 1.192 64.463 63.200 0.119 0.000 1.212 115 S HN 0.347 nan 8.310 nan 0.000 0.516 116 D N 0.020 120.243 120.400 -0.294 0.000 2.263 116 D HA 0.039 4.623 4.640 -0.093 0.000 0.208 116 D C 0.780 176.704 176.300 -0.628 0.000 0.971 116 D CA 1.501 55.170 54.000 -0.551 0.000 0.867 116 D CB -0.282 39.993 40.800 -0.875 0.000 0.929 116 D HN 0.600 nan 8.370 nan 0.000 0.492 117 Y N -0.587 119.693 120.300 -0.033 0.000 2.444 117 Y HA 0.358 4.875 4.550 -0.056 0.000 0.249 117 Y C 0.727 176.602 175.900 -0.042 0.000 1.134 117 Y CA -0.208 57.855 58.100 -0.061 0.000 1.261 117 Y CB 0.701 39.133 38.460 -0.047 0.000 1.143 117 Y HN -0.193 nan 8.280 nan 0.000 0.523 118 I N 0.471 121.108 120.570 0.111 0.000 2.468 118 I HA 0.354 4.468 4.170 -0.093 0.000 0.284 118 I C -1.280 174.885 176.117 0.080 0.000 1.038 118 I CA -0.539 60.835 61.300 0.123 0.000 1.083 118 I CB 1.557 39.686 38.000 0.215 0.000 1.223 118 I HN 0.027 nan 8.210 nan 0.000 0.443 119 H N 7.171 126.142 119.070 -0.165 0.000 3.086 119 H HA 0.424 4.924 4.556 -0.095 0.000 0.353 119 H C -2.929 172.306 175.328 -0.155 0.000 1.134 119 H CA -1.021 54.813 56.048 -0.356 0.000 1.248 119 H CB 3.138 32.784 29.762 -0.193 0.000 1.878 119 H HN 0.216 nan 8.280 nan 0.000 0.527 120 P HA 0.127 nan 4.420 nan 0.000 0.277 120 P C -0.595 176.719 177.300 0.023 0.000 1.240 120 P CA -0.326 62.662 63.100 -0.187 0.000 0.798 120 P CB 1.863 33.385 31.700 -0.297 0.000 0.979 121 V N 2.558 122.441 119.914 -0.051 0.000 2.997 121 V HA 0.265 4.330 4.120 -0.093 0.000 0.311 121 V C -0.061 175.855 176.094 -0.297 0.000 1.066 121 V CA -0.405 61.610 62.300 -0.474 0.000 1.039 121 V CB 1.282 32.505 31.823 -0.999 0.000 1.081 121 V HN 0.702 nan 8.190 nan 0.000 0.467 122 C N 4.849 123.919 119.300 -0.384 0.000 2.398 122 C HA 0.533 4.937 4.460 -0.093 0.000 0.364 122 C C 0.131 175.076 174.990 -0.076 0.000 1.219 122 C CA -0.867 57.980 59.018 -0.284 0.000 2.312 122 C CB 0.231 27.584 27.740 -0.645 0.000 2.428 122 C HN 0.725 nan 8.230 nan 0.000 0.564 123 L N 4.261 125.533 121.223 0.082 0.000 2.325 123 L HA 0.419 4.704 4.340 -0.093 0.000 0.279 123 L C -1.818 175.267 176.870 0.358 0.000 1.054 123 L CA -1.360 53.598 54.840 0.196 0.000 0.804 123 L CB 1.216 43.359 42.059 0.142 0.000 1.200 123 L HN 0.476 nan 8.230 nan 0.000 0.436 124 P HA 0.090 nan 4.420 nan 0.000 0.271 124 P C -1.541 175.889 177.300 0.215 0.000 1.218 124 P CA -0.362 62.861 63.100 0.205 0.000 0.780 124 P CB 0.893 32.662 31.700 0.116 0.000 0.901 125 D N -0.006 120.396 120.400 0.002 0.000 2.440 125 D HA 0.269 4.853 4.640 -0.093 0.000 0.258 125 D C 1.448 177.538 176.300 -0.351 0.000 1.092 125 D CA -0.960 53.058 54.000 0.030 0.000 1.016 125 D CB 0.970 41.770 40.800 -0.001 0.000 1.141 125 D HN 0.212 nan 8.370 nan 0.000 0.552 126 R N -0.091 120.202 120.500 -0.345 0.000 2.096 126 R HA -0.197 4.087 4.340 -0.093 0.000 0.240 126 R C 1.622 177.603 176.300 -0.532 0.000 1.139 126 R CA 1.792 57.449 56.100 -0.738 0.000 0.952 126 R CB -0.193 29.997 30.300 -0.183 0.000 0.854 126 R HN 0.649 nan 8.270 nan 0.000 0.436 127 E N -0.065 119.953 120.200 -0.303 0.000 2.150 127 E HA -0.062 4.232 4.350 -0.093 0.000 0.193 127 E C 0.393 176.823 176.600 -0.283 0.000 0.985 127 E CA 0.709 56.963 56.400 -0.242 0.000 0.814 127 E CB -0.712 28.895 29.700 -0.155 0.000 0.752 127 E HN 0.123 nan 8.360 nan 0.000 0.466 128 T N 2.519 116.863 114.554 -0.350 0.000 2.784 128 T HA 0.274 4.569 4.350 -0.093 0.000 0.291 128 T C 1.094 175.571 174.700 -0.372 0.000 0.942 128 T CA 0.338 62.190 62.100 -0.414 0.000 1.161 128 T CB 0.247 68.699 68.868 -0.694 0.000 0.885 128 T HN 0.273 nan 8.240 nan 0.000 0.534 129 L N 1.355 122.507 121.223 -0.118 0.000 2.614 129 L HA -0.123 4.162 4.340 -0.093 0.000 0.457 129 L C 0.511 177.298 176.870 -0.140 0.000 0.720 129 L CA 0.116 54.944 54.840 -0.020 0.000 2.903 129 L CB -0.940 41.093 42.059 -0.044 0.000 0.873 129 L HN 0.431 nan 8.230 nan 0.000 0.686 130 L N 2.922 123.991 121.223 -0.257 0.000 2.391 130 L HA 0.272 4.556 4.340 -0.093 0.000 0.249 130 L C 0.398 177.033 176.870 -0.391 0.000 1.308 130 L CA 1.265 55.889 54.840 -0.359 0.000 1.209 130 L CB -0.140 41.683 42.059 -0.392 0.000 1.401 130 L HN 0.097 nan 8.230 nan 0.000 0.416 131 Q N 1.627 121.124 119.800 -0.505 0.000 2.394 131 Q HA 0.652 4.936 4.340 -0.093 0.000 0.273 131 Q C -0.273 175.469 176.000 -0.431 0.000 1.089 131 Q CA -0.999 54.463 55.803 -0.569 0.000 0.812 131 Q CB 2.030 30.200 28.738 -0.948 0.000 1.353 131 Q HN 0.480 nan 8.270 nan 0.000 0.438 132 A N 0.516 123.167 122.820 -0.283 0.000 2.540 132 A HA 0.402 4.667 4.320 -0.093 0.000 0.239 132 A C 1.204 178.738 177.584 -0.082 0.000 1.061 132 A CA 1.307 53.245 52.037 -0.165 0.000 0.758 132 A CB -0.591 18.332 19.000 -0.128 0.000 0.991 132 A HN 1.066 nan 8.150 nan 0.000 0.502 133 G N 0.580 109.377 108.800 -0.004 0.000 2.317 133 G HA2 -0.234 3.670 3.960 -0.093 0.000 0.227 133 G HA3 -0.234 3.670 3.960 -0.093 0.000 0.227 133 G C 0.146 175.174 174.900 0.213 0.000 1.042 133 G CA 0.360 45.518 45.100 0.097 0.000 0.623 133 G HN 0.810 nan 8.290 nan 0.000 0.509 134 Y N 2.193 122.453 120.300 -0.067 0.000 2.425 134 Y HA 0.536 5.030 4.550 -0.093 0.000 0.331 134 Y C 1.191 177.063 175.900 -0.046 0.000 1.157 134 Y CA -0.474 57.588 58.100 -0.063 0.000 1.372 134 Y CB 0.599 39.008 38.460 -0.086 0.000 1.253 134 Y HN 0.164 nan 8.280 nan 0.000 0.536 135 K N 1.646 122.084 120.400 0.063 0.000 2.110 135 K HA 0.668 4.932 4.320 -0.093 0.000 0.263 135 K C 0.303 176.882 176.600 -0.035 0.000 0.975 135 K CA -0.562 55.736 56.287 0.019 0.000 0.895 135 K CB 1.464 33.960 32.500 -0.008 0.000 1.060 135 K HN 0.856 nan 8.250 nan 0.000 0.448 136 G N 0.949 109.661 108.800 -0.148 0.000 3.013 136 G HA2 0.551 4.455 3.960 -0.093 0.000 0.278 136 G HA3 0.551 4.455 3.960 -0.093 0.000 0.278 136 G C -1.411 173.145 174.900 -0.574 0.000 1.353 136 G CA -0.631 44.103 45.100 -0.610 0.000 1.043 136 G HN 0.515 nan 8.290 nan 0.000 0.523 137 R N -0.683 119.451 120.500 -0.609 0.000 2.621 137 R HA 0.641 4.926 4.340 -0.093 0.000 0.292 137 R C -1.667 174.486 176.300 -0.246 0.000 0.969 137 R CA -0.443 55.498 56.100 -0.264 0.000 0.887 137 R CB 2.208 32.491 30.300 -0.028 0.000 1.180 137 R HN 0.344 nan 8.270 nan 0.000 0.450 138 V N 2.871 122.741 119.914 -0.073 0.000 2.680 138 V HA 0.559 4.624 4.120 -0.093 0.000 0.309 138 V C -0.309 175.795 176.094 0.016 0.000 1.052 138 V CA -0.621 61.712 62.300 0.056 0.000 0.908 138 V CB 2.022 33.967 31.823 0.203 0.000 1.001 138 V HN 1.014 nan 8.190 nan 0.000 0.431 139 T N 0.276 114.830 114.554 0.000 0.000 2.906 139 T HA 0.968 5.262 4.350 -0.093 0.000 0.295 139 T C -0.214 174.393 174.700 -0.154 0.000 1.061 139 T CA -0.342 61.689 62.100 -0.114 0.000 1.000 139 T CB 2.166 70.926 68.868 -0.180 0.000 1.103 139 T HN 1.491 nan 8.240 nan 0.000 0.486 140 G N -0.384 108.231 108.800 -0.308 0.000 2.316 140 G HA2 0.388 4.292 3.960 -0.093 0.000 0.296 140 G HA3 0.388 4.292 3.960 -0.093 0.000 0.296 140 G C -1.209 173.490 174.900 -0.335 0.000 1.399 140 G CA -0.853 44.064 45.100 -0.305 0.000 0.833 140 G HN 0.676 nan 8.290 nan 0.000 0.565 141 W N 1.039 122.345 121.300 0.010 0.000 3.123 141 W HA 0.364 4.969 4.660 -0.091 0.000 0.383 141 W C 1.201 177.712 176.519 -0.014 0.000 1.102 141 W CA -0.138 57.199 57.345 -0.015 0.000 1.865 141 W CB 0.737 30.185 29.460 -0.021 0.000 1.111 141 W HN 0.832 nan 8.180 nan 0.000 0.621 142 G N 1.647 110.548 108.800 0.168 0.000 2.716 142 G HA2 -0.060 3.845 3.960 -0.093 0.000 0.251 142 G HA3 -0.060 3.845 3.960 -0.093 0.000 0.251 142 G C 0.421 175.362 174.900 0.067 0.000 1.224 142 G CA -0.417 44.747 45.100 0.107 0.000 0.891 142 G HN -0.061 nan 8.290 nan 0.000 0.561 143 N N -0.561 118.164 118.700 0.042 0.000 2.395 143 N HA -0.019 4.665 4.740 -0.093 0.000 0.246 143 N C 1.407 176.960 175.510 0.073 0.000 1.246 143 N CA -0.072 53.002 53.050 0.040 0.000 0.879 143 N CB 1.165 39.686 38.487 0.057 0.000 1.098 143 N HN 0.341 nan 8.380 nan 0.000 0.444 144 L N 0.445 121.718 121.223 0.083 0.000 2.492 144 L HA 0.074 4.358 4.340 -0.093 0.000 0.223 144 L C 0.539 177.466 176.870 0.095 0.000 1.132 144 L CA 0.960 55.849 54.840 0.082 0.000 0.850 144 L CB -0.092 42.015 42.059 0.079 0.000 0.966 144 L HN 0.361 nan 8.230 nan 0.000 0.454 145 K N -1.014 119.459 120.400 0.122 0.000 2.556 145 K HA 0.127 4.391 4.320 -0.093 0.000 0.274 145 K C 0.108 176.791 176.600 0.139 0.000 0.966 145 K CA -0.576 55.782 56.287 0.118 0.000 0.865 145 K CB 2.229 34.800 32.500 0.118 0.000 1.444 145 K HN -0.251 nan 8.250 nan 0.000 0.433 146 E N 0.427 120.694 120.200 0.112 0.000 2.265 146 E HA -0.113 4.182 4.350 -0.093 0.000 0.196 146 E C -0.312 176.372 176.600 0.141 0.000 0.996 146 E CA 1.248 57.717 56.400 0.115 0.000 0.832 146 E CB 0.244 29.994 29.700 0.083 0.000 0.756 146 E HN 0.564 nan 8.360 nan 0.000 0.491 147 T N -0.548 114.090 114.554 0.139 0.000 3.298 147 T HA 0.131 4.425 4.350 -0.093 0.000 0.318 147 T C 0.221 174.972 174.700 0.085 0.000 1.165 147 T CA -1.017 61.151 62.100 0.112 0.000 1.557 147 T CB -0.499 68.384 68.868 0.025 0.000 0.898 147 T HN 0.253 nan 8.240 nan 0.000 0.585 151 Q N 1.302 121.129 119.800 0.046 0.000 2.340 151 Q HA 0.467 4.751 4.340 -0.093 0.000 0.268 151 Q C -2.544 173.471 176.000 0.026 0.000 1.031 151 Q CA -1.895 53.895 55.803 -0.021 0.000 0.804 151 Q CB 2.988 31.650 28.738 -0.126 0.000 1.286 151 Q HN 0.209 nan 8.270 nan 0.000 0.448 152 P HA 0.024 nan 4.420 nan 0.000 0.274 152 P C 0.011 177.343 177.300 0.054 0.000 1.237 152 P CA -0.196 62.936 63.100 0.053 0.000 0.793 152 P CB 1.281 33.016 31.700 0.058 0.000 0.977 153 S N 0.404 116.124 115.700 0.033 0.000 2.458 153 S HA 0.130 4.544 4.470 -0.093 0.000 0.223 153 S C 1.096 175.702 174.600 0.010 0.000 1.019 153 S CA 0.470 58.681 58.200 0.017 0.000 0.937 153 S CB -0.710 62.495 63.200 0.008 0.000 0.788 153 S HN 0.531 nan 8.310 nan 0.000 0.511 154 V N -1.671 118.234 119.914 -0.015 0.000 3.158 154 V HA 0.718 4.782 4.120 -0.093 0.000 0.311 154 V C -0.325 175.711 176.094 -0.097 0.000 1.181 154 V CA -1.659 60.561 62.300 -0.135 0.000 1.054 154 V CB 1.127 32.662 31.823 -0.481 0.000 1.085 154 V HN 0.233 nan 8.190 nan 0.000 0.446 155 L N 2.495 123.565 121.223 -0.255 0.000 2.578 155 L HA 0.266 4.550 4.340 -0.093 0.000 0.279 155 L C 0.214 176.885 176.870 -0.331 0.000 1.227 155 L CA 1.180 55.678 54.840 -0.570 0.000 0.900 155 L CB -0.068 41.631 42.059 -0.599 0.000 1.144 155 L HN 0.837 nan 8.230 nan 0.000 0.496 156 Q N 3.787 123.400 119.800 -0.313 0.000 2.248 156 Q HA 0.631 4.915 4.340 -0.093 0.000 0.263 156 Q C -1.059 174.851 176.000 -0.150 0.000 1.007 156 Q CA -0.549 55.159 55.803 -0.158 0.000 0.877 156 Q CB 2.316 31.002 28.738 -0.087 0.000 1.315 156 Q HN 0.576 nan 8.270 nan 0.000 0.454 157 V N 0.720 120.586 119.914 -0.080 0.000 2.971 157 V HA 0.795 4.859 4.120 -0.093 0.000 0.309 157 V C -1.609 174.480 176.094 -0.008 0.000 1.130 157 V CA -0.668 61.596 62.300 -0.060 0.000 0.964 157 V CB 2.426 34.207 31.823 -0.071 0.000 1.029 157 V HN 0.529 nan 8.190 nan 0.000 0.427 158 V N 5.477 125.399 119.914 0.013 0.000 2.969 158 V HA 0.646 4.710 4.120 -0.093 0.000 0.304 158 V C -1.431 174.694 176.094 0.051 0.000 1.192 158 V CA -0.672 61.660 62.300 0.054 0.000 0.962 158 V CB 2.680 34.555 31.823 0.087 0.000 1.045 158 V HN 1.005 nan 8.190 nan 0.000 0.428 159 N N 5.812 124.558 118.700 0.077 0.000 2.421 159 N HA 0.745 5.429 4.740 -0.093 0.000 0.285 159 N C -1.189 174.362 175.510 0.068 0.000 1.027 159 N CA -0.211 52.867 53.050 0.047 0.000 0.918 159 N CB 1.968 40.493 38.487 0.064 0.000 1.152 159 N HN 0.599 nan 8.380 nan 0.000 0.485 160 L N 2.202 123.416 121.223 -0.014 0.000 2.422 160 L HA 0.567 4.851 4.340 -0.093 0.000 0.264 160 L C -2.457 174.355 176.870 -0.097 0.000 0.984 160 L CA -1.912 52.859 54.840 -0.115 0.000 0.819 160 L CB 3.145 45.215 42.059 0.019 0.000 1.330 160 L HN 0.259 nan 8.230 nan 0.000 0.410 161 P HA 0.285 nan 4.420 nan 0.000 0.284 161 P C -0.544 176.718 177.300 -0.063 0.000 1.253 161 P CA -0.312 62.714 63.100 -0.123 0.000 0.800 161 P CB 1.339 32.929 31.700 -0.183 0.000 0.961 162 I N 2.177 122.736 120.570 -0.019 0.000 2.588 162 I HA 0.076 4.190 4.170 -0.093 0.000 0.283 162 I C 0.579 176.616 176.117 -0.133 0.000 1.119 162 I CA -0.205 61.037 61.300 -0.097 0.000 1.419 162 I CB 0.723 38.615 38.000 -0.180 0.000 1.394 162 I HN 0.047 nan 8.210 nan 0.000 0.562 163 V N 5.779 125.582 119.914 -0.184 0.000 2.532 163 V HA 0.162 4.226 4.120 -0.093 0.000 0.295 163 V C -0.116 175.852 176.094 -0.209 0.000 1.041 163 V CA -0.862 61.288 62.300 -0.251 0.000 0.926 163 V CB 1.713 33.232 31.823 -0.506 0.000 0.992 163 V HN 0.664 nan 8.190 nan 0.000 0.457 164 E N 3.154 123.250 120.200 -0.173 0.000 2.502 164 E HA 0.035 4.330 4.350 -0.093 0.000 0.261 164 E C 1.131 177.665 176.600 -0.109 0.000 0.974 164 E CA 0.140 56.467 56.400 -0.121 0.000 0.936 164 E CB 0.288 29.934 29.700 -0.089 0.000 0.926 164 E HN 0.396 nan 8.360 nan 0.000 0.459 165 R N 3.543 124.008 120.500 -0.058 0.000 2.103 165 R HA -0.159 4.126 4.340 -0.093 0.000 0.242 165 R C -0.789 175.513 176.300 0.004 0.000 1.142 165 R CA 1.577 57.671 56.100 -0.010 0.000 0.960 165 R CB -1.422 28.891 30.300 0.022 0.000 0.858 165 R HN 0.483 nan 8.270 nan 0.000 0.439 166 P HA -0.115 nan 4.420 nan 0.000 0.215 166 P C 1.537 178.844 177.300 0.012 0.000 1.153 166 P CA 1.045 64.152 63.100 0.011 0.000 0.853 166 P CB 0.006 31.708 31.700 0.002 0.000 0.788 167 V N -0.735 119.159 119.914 -0.034 0.000 2.358 167 V HA -0.267 3.797 4.120 -0.093 0.000 0.246 167 V C 2.528 178.590 176.094 -0.053 0.000 1.047 167 V CA 1.912 64.180 62.300 -0.054 0.000 1.035 167 V CB -1.445 30.290 31.823 -0.147 0.000 0.658 167 V HN 0.209 nan 8.190 nan 0.000 0.452 168 c N -0.147 118.390 118.600 -0.105 0.000 2.413 168 c HA -0.177 4.337 4.570 -0.093 0.000 0.276 168 c C 2.757 177.000 174.090 0.254 0.000 1.236 168 c CA 1.037 57.375 56.329 0.014 0.000 1.735 168 c CB -1.004 41.508 42.510 0.003 0.000 2.031 168 c HN 0.528 nan 8.230 nan 0.000 0.474 169 K N 0.541 121.049 120.400 0.181 0.000 2.057 169 K HA -0.148 4.116 4.320 -0.093 0.000 0.207 169 K C 1.269 177.960 176.600 0.152 0.000 1.049 169 K CA 1.543 57.933 56.287 0.172 0.000 0.931 169 K CB -0.303 32.263 32.500 0.111 0.000 0.714 169 K HN 0.455 nan 8.250 nan 0.000 0.440 170 D N -0.072 120.405 120.400 0.128 0.000 2.363 170 D HA -0.056 4.529 4.640 -0.093 0.000 0.226 170 D C 1.484 177.877 176.300 0.154 0.000 1.020 170 D CA 0.688 54.758 54.000 0.118 0.000 0.892 170 D CB 0.175 41.030 40.800 0.090 0.000 0.900 170 D HN 0.188 nan 8.370 nan 0.000 0.531 171 S N -1.831 114.002 115.700 0.222 0.000 2.535 171 S HA 0.089 4.503 4.470 -0.093 0.000 0.214 171 S C 0.899 175.638 174.600 0.231 0.000 0.980 171 S CA -0.238 58.118 58.200 0.259 0.000 0.907 171 S CB 0.690 64.144 63.200 0.422 0.000 0.790 171 S HN 0.052 nan 8.310 nan 0.000 0.510 172 T N 0.098 114.782 114.554 0.218 0.000 2.864 172 T HA 0.506 4.800 4.350 -0.093 0.000 0.299 172 T C -0.051 174.716 174.700 0.110 0.000 1.166 172 T CA -0.785 61.425 62.100 0.184 0.000 1.007 172 T CB 1.731 70.752 68.868 0.256 0.000 1.219 172 T HN 0.115 nan 8.240 nan 0.000 0.506 173 R N 1.192 121.732 120.500 0.068 0.000 2.280 173 R HA 0.311 4.596 4.340 -0.093 0.000 0.195 173 R C 0.678 176.970 176.300 -0.014 0.000 0.935 173 R CA -0.010 56.105 56.100 0.025 0.000 1.033 173 R CB 0.148 30.454 30.300 0.011 0.000 0.964 173 R HN 0.497 nan 8.270 nan 0.000 0.489 174 I N 1.958 122.507 120.570 -0.034 0.000 2.692 174 I HA -0.010 4.105 4.170 -0.093 0.000 0.284 174 I C 0.757 176.823 176.117 -0.084 0.000 1.159 174 I CA 0.068 61.287 61.300 -0.135 0.000 1.423 174 I CB 0.427 38.232 38.000 -0.325 0.000 1.380 174 I HN 0.050 nan 8.210 nan 0.000 0.580 175 R N 5.950 126.384 120.500 -0.109 0.000 2.288 175 R HA 0.264 4.548 4.340 -0.093 0.000 0.330 175 R C -0.619 175.657 176.300 -0.039 0.000 1.069 175 R CA -0.580 55.484 56.100 -0.059 0.000 0.941 175 R CB 0.344 30.601 30.300 -0.071 0.000 0.998 175 R HN 0.371 nan 8.270 nan 0.000 0.452 176 I N 3.987 124.572 120.570 0.026 0.000 2.532 176 I HA 0.160 4.274 4.170 -0.093 0.000 0.292 176 I C 1.075 177.242 176.117 0.083 0.000 1.014 176 I CA -0.049 61.306 61.300 0.091 0.000 1.340 176 I CB 1.182 39.290 38.000 0.179 0.000 1.422 176 I HN 0.740 nan 8.210 nan 0.000 0.528 177 T N -0.038 114.578 114.554 0.104 0.000 2.883 177 T HA 0.378 4.672 4.350 -0.093 0.000 0.284 177 T C 0.489 175.249 174.700 0.100 0.000 1.041 177 T CA -0.629 61.514 62.100 0.071 0.000 1.007 177 T CB 1.611 70.500 68.868 0.036 0.000 1.220 177 T HN 0.409 nan 8.240 nan 0.000 0.552 178 D N 0.427 120.863 120.400 0.060 0.000 2.350 178 D HA -0.001 4.583 4.640 -0.093 0.000 0.216 178 D C 1.006 177.337 176.300 0.051 0.000 0.968 178 D CA 0.576 54.608 54.000 0.052 0.000 0.894 178 D CB -0.144 40.657 40.800 0.001 0.000 0.909 178 D HN 0.453 nan 8.370 nan 0.000 0.520 179 N N 0.017 118.757 118.700 0.067 0.000 2.314 179 N HA 0.090 4.775 4.740 -0.093 0.000 0.200 179 N C 0.156 175.793 175.510 0.212 0.000 1.135 179 N CA 0.235 53.340 53.050 0.091 0.000 0.835 179 N CB 0.492 38.993 38.487 0.024 0.000 0.989 179 N HN 0.299 nan 8.380 nan 0.000 0.478 180 M N -0.041 119.715 119.600 0.260 0.000 2.593 180 M HA 0.511 4.935 4.480 -0.093 0.000 0.290 180 M C -1.183 175.315 176.300 0.331 0.000 1.244 180 M CA -1.087 54.367 55.300 0.256 0.000 0.857 180 M CB 2.477 35.265 32.600 0.314 0.000 1.738 180 M HN -0.088 nan 8.290 nan 0.000 0.461 181 F N -0.290 119.745 119.950 0.142 0.000 2.643 181 F HA 0.910 5.381 4.527 -0.093 0.000 0.314 181 F C -0.933 174.755 175.800 -0.186 0.000 1.096 181 F CA -1.445 56.545 58.000 -0.017 0.000 0.953 181 F CB 0.842 39.767 39.000 -0.125 0.000 1.345 181 F HN 0.898 nan 8.300 nan 0.000 0.468 182 c N 1.510 120.016 118.600 -0.157 0.000 2.719 182 c HA 1.030 5.545 4.570 -0.093 0.000 0.327 182 c C -0.511 173.459 174.090 -0.200 0.000 1.238 182 c CA -0.096 55.913 56.329 -0.534 0.000 1.727 182 c CB 0.817 42.609 42.510 -1.198 0.000 2.256 182 c HN 1.570 nan 8.230 nan 0.000 0.489 183 A N 1.205 123.954 122.820 -0.117 0.000 2.520 183 A HA 0.726 4.990 4.320 -0.093 0.000 0.298 183 A C -1.507 176.150 177.584 0.120 0.000 1.051 183 A CA -0.434 51.588 52.037 -0.025 0.000 0.690 183 A CB 0.611 19.558 19.000 -0.089 0.000 1.281 183 A HN 0.891 nan 8.150 nan 0.000 0.402 184 Y N 1.171 121.590 120.300 0.199 0.000 2.326 184 Y HA 0.261 4.755 4.550 -0.094 0.000 0.333 184 Y C 1.577 177.607 175.900 0.218 0.000 1.240 184 Y CA 0.225 58.427 58.100 0.171 0.000 1.365 184 Y CB 1.091 39.609 38.460 0.097 0.000 1.289 184 Y HN 0.741 nan 8.280 nan 0.000 0.548 185 K N 1.076 121.705 120.400 0.381 0.000 2.418 185 K HA 0.010 4.274 4.320 -0.093 0.000 0.195 185 K C 0.016 176.721 176.600 0.175 0.000 1.035 185 K CA 0.175 56.642 56.287 0.300 0.000 1.003 185 K CB 0.011 32.657 32.500 0.244 0.000 0.793 185 K HN 0.599 nan 8.250 nan 0.000 0.494 186 K N 1.374 121.579 120.400 -0.326 0.000 2.675 186 K HA -0.272 3.992 4.320 -0.093 0.000 0.459 186 K C 0.116 176.454 176.600 -0.436 0.000 2.260 186 K CA 1.257 57.216 56.287 -0.546 0.000 1.686 186 K CB -0.100 31.712 32.500 -1.148 0.000 0.853 186 K HN 0.390 nan 8.250 nan 0.000 0.379 187 R N -0.338 120.048 120.500 -0.190 0.000 3.041 187 R HA 0.811 5.095 4.340 -0.093 0.000 0.254 187 R C -0.315 176.111 176.300 0.210 0.000 1.244 187 R CA -0.721 55.437 56.100 0.096 0.000 1.023 187 R CB 1.586 31.916 30.300 0.051 0.000 1.332 187 R HN 0.898 nan 8.270 nan 0.000 0.463 188 G N 0.135 109.051 108.800 0.193 0.000 2.348 188 G HA2 0.304 4.209 3.960 -0.093 0.000 0.606 188 G HA3 0.304 4.209 3.960 -0.093 0.000 0.606 188 G C -2.050 172.950 174.900 0.167 0.000 1.466 188 G CA -0.130 45.075 45.100 0.176 0.000 0.950 188 G HN 0.777 nan 8.290 nan 0.000 0.657 189 D N -0.885 119.597 120.400 0.136 0.000 2.764 189 D HA 0.739 5.323 4.640 -0.093 0.000 0.293 189 D C 0.250 176.625 176.300 0.125 0.000 1.287 189 D CA 0.650 54.731 54.000 0.134 0.000 0.768 189 D CB 1.347 42.204 40.800 0.096 0.000 1.288 189 D HN 1.288 nan 8.370 nan 0.000 0.426 190 A N -0.115 122.784 122.820 0.131 0.000 2.257 190 A HA 0.762 5.026 4.320 -0.093 0.000 0.289 190 A C -0.029 177.607 177.584 0.087 0.000 1.095 190 A CA -0.140 51.965 52.037 0.113 0.000 0.836 190 A CB 0.771 19.840 19.000 0.114 0.000 1.111 190 A HN 0.670 nan 8.150 nan 0.000 0.497 191 c N -1.269 117.383 118.600 0.088 0.000 3.316 191 c HA 0.537 5.052 4.570 -0.093 0.000 0.360 191 c C -0.519 173.629 174.090 0.096 0.000 1.560 191 c CA -0.532 55.851 56.329 0.090 0.000 1.229 191 c CB 1.090 43.654 42.510 0.090 0.000 1.823 191 c HN 0.963 nan 8.230 nan 0.000 0.440 192 E N 0.133 120.392 120.200 0.099 0.000 2.608 192 E HA 0.335 4.629 4.350 -0.093 0.000 0.259 192 E C 1.034 177.684 176.600 0.083 0.000 0.951 192 E CA 1.819 58.277 56.400 0.097 0.000 0.945 192 E CB 0.418 30.172 29.700 0.090 0.000 0.916 192 E HN 1.392 nan 8.360 nan 0.000 0.477 193 G N 4.882 113.738 108.800 0.093 0.000 2.279 193 G HA2 -0.256 3.648 3.960 -0.093 0.000 0.223 193 G HA3 -0.256 3.648 3.960 -0.093 0.000 0.223 193 G C 0.776 175.757 174.900 0.134 0.000 1.015 193 G CA 0.325 45.484 45.100 0.098 0.000 0.621 193 G HN 0.563 nan 8.290 nan 0.000 0.506 194 D N 1.261 121.735 120.400 0.123 0.000 2.289 194 D HA 0.172 4.757 4.640 -0.093 0.000 0.207 194 D C 1.498 177.875 176.300 0.129 0.000 0.966 194 D CA 0.897 54.972 54.000 0.124 0.000 0.868 194 D CB 0.006 40.870 40.800 0.106 0.000 0.943 194 D HN 0.422 nan 8.370 nan 0.000 0.514 195 S N -0.631 115.147 115.700 0.130 0.000 2.563 195 S HA 0.313 4.727 4.470 -0.093 0.000 0.284 195 S C 1.592 176.245 174.600 0.089 0.000 1.331 195 S CA 0.645 58.927 58.200 0.136 0.000 1.047 195 S CB 1.084 64.418 63.200 0.224 0.000 0.859 195 S HN 0.451 nan 8.310 nan 0.000 0.514 196 G N 1.289 110.142 108.800 0.087 0.000 2.253 196 G HA2 -0.191 3.714 3.960 -0.093 0.000 0.251 196 G HA3 -0.191 3.714 3.960 -0.093 0.000 0.251 196 G C 0.444 175.429 174.900 0.140 0.000 0.998 196 G CA -0.004 45.142 45.100 0.076 0.000 0.621 196 G HN 1.140 nan 8.290 nan 0.000 0.524 197 G N 0.827 109.723 108.800 0.160 0.000 2.651 197 G HA2 0.584 4.488 3.960 -0.093 0.000 0.260 197 G HA3 0.584 4.488 3.960 -0.093 0.000 0.260 197 G C -2.012 173.023 174.900 0.226 0.000 1.216 197 G CA -0.178 45.032 45.100 0.183 0.000 0.913 197 G HN 0.386 nan 8.290 nan 0.000 0.535 198 P HA 0.316 nan 4.420 nan 0.000 0.290 198 P C -1.494 175.985 177.300 0.299 0.000 1.275 198 P CA -0.534 62.721 63.100 0.258 0.000 0.841 198 P CB 1.609 33.438 31.700 0.216 0.000 1.042 199 F N 4.570 124.624 119.950 0.173 0.000 2.375 199 F HA 0.411 4.882 4.527 -0.092 0.000 0.361 199 F C -0.596 175.277 175.800 0.121 0.000 1.117 199 F CA -0.616 57.450 58.000 0.110 0.000 1.037 199 F CB 0.834 39.832 39.000 -0.003 0.000 1.192 199 F HN 0.173 nan 8.300 nan 0.000 0.452 200 V N 4.217 124.051 119.914 -0.133 0.000 2.919 200 V HA 0.720 4.784 4.120 -0.093 0.000 0.316 200 V C -0.674 175.438 176.094 0.029 0.000 1.077 200 V CA -0.965 61.363 62.300 0.046 0.000 0.977 200 V CB 2.076 33.984 31.823 0.141 0.000 1.039 200 V HN 0.849 nan 8.190 nan 0.000 0.441 201 M N 2.159 121.853 119.600 0.157 0.000 2.550 201 M HA 0.548 4.973 4.480 -0.093 0.000 0.292 201 M C -0.931 175.296 176.300 -0.121 0.000 1.221 201 M CA -0.581 54.734 55.300 0.025 0.000 0.873 201 M CB 2.817 35.418 32.600 0.002 0.000 1.727 201 M HN 0.807 nan 8.290 nan 0.000 0.459 202 K N 0.960 121.035 120.400 -0.541 0.000 2.240 202 K HA 0.419 4.683 4.320 -0.093 0.000 0.271 202 K C 0.070 176.433 176.600 -0.396 0.000 1.018 202 K CA -0.202 55.560 56.287 -0.875 0.000 0.874 202 K CB 1.739 33.287 32.500 -1.587 0.000 1.098 202 K HN 0.734 nan 8.250 nan 0.000 0.458 203 S N 3.526 119.114 115.700 -0.187 0.000 2.154 203 S HA -0.152 4.263 4.470 -0.093 0.000 0.154 203 S C 0.797 175.312 174.600 -0.142 0.000 1.392 203 S CA 1.177 59.316 58.200 -0.102 0.000 2.418 203 S CB -0.438 62.788 63.200 0.044 0.000 0.325 203 S HN 1.036 nan 8.310 nan 0.000 0.348 204 N N 0.631 119.327 118.700 -0.008 0.000 2.231 204 N HA -0.390 4.294 4.740 -0.093 0.000 0.232 204 N C -0.074 175.434 175.510 -0.003 0.000 1.357 204 N CA 1.303 54.360 53.050 0.012 0.000 0.795 204 N CB -1.806 36.713 38.487 0.053 0.000 1.266 204 N HN 0.736 nan 8.380 nan 0.000 0.616 205 N N -1.640 117.033 118.700 -0.045 0.000 2.741 205 N HA -0.199 4.485 4.740 -0.093 0.000 0.251 205 N C -0.747 174.695 175.510 -0.114 0.000 1.112 205 N CA 1.155 54.147 53.050 -0.096 0.000 0.750 205 N CB -0.584 37.868 38.487 -0.058 0.000 1.119 205 N HN 0.537 nan 8.380 nan 0.000 0.561 206 R N -0.580 119.872 120.500 -0.080 0.000 2.536 206 R HA 0.377 4.661 4.340 -0.093 0.000 0.279 206 R C -0.591 175.562 176.300 -0.246 0.000 1.001 206 R CA -0.508 55.518 56.100 -0.123 0.000 1.027 206 R CB 0.708 30.888 30.300 -0.199 0.000 1.096 206 R HN 0.106 nan 8.270 nan 0.000 0.502 207 W N 1.629 122.777 121.300 -0.254 0.000 2.316 207 W HA 0.268 4.876 4.660 -0.086 0.000 0.311 207 W C -0.506 175.669 176.519 -0.573 0.000 1.217 207 W CA 0.089 57.255 57.345 -0.298 0.000 1.199 207 W CB 0.573 29.824 29.460 -0.349 0.000 1.202 207 W HN 0.392 nan 8.180 nan 0.000 0.528 208 Y N 1.276 121.564 120.300 -0.020 0.000 2.409 208 Y HA 0.216 4.711 4.550 -0.092 0.000 0.343 208 Y C 0.118 175.992 175.900 -0.043 0.000 0.973 208 Y CA -1.323 56.741 58.100 -0.061 0.000 1.064 208 Y CB 1.866 40.303 38.460 -0.039 0.000 1.207 208 Y HN 0.304 nan 8.280 nan 0.000 0.452 209 Q N 3.405 123.250 119.800 0.075 0.000 2.337 209 Q HA 0.207 4.491 4.340 -0.093 0.000 0.255 209 Q C -0.002 176.135 176.000 0.228 0.000 0.997 209 Q CA -0.334 55.533 55.803 0.107 0.000 0.925 209 Q CB 0.611 29.378 28.738 0.048 0.000 1.212 209 Q HN 0.752 nan 8.270 nan 0.000 0.436 210 M N 1.980 121.760 119.600 0.301 0.000 2.486 210 M HA 0.291 4.715 4.480 -0.093 0.000 0.264 210 M C 0.706 177.244 176.300 0.397 0.000 1.125 210 M CA 0.533 56.005 55.300 0.287 0.000 1.144 210 M CB 0.219 32.949 32.600 0.216 0.000 1.353 210 M HN 0.586 nan 8.290 nan 0.000 0.466 211 G N 0.193 109.287 108.800 0.490 0.000 2.708 211 G HA2 0.731 4.635 3.960 -0.093 0.000 0.289 211 G HA3 0.731 4.635 3.960 -0.093 0.000 0.289 211 G C -1.505 173.610 174.900 0.358 0.000 1.416 211 G CA -0.600 44.741 45.100 0.401 0.000 0.829 211 G HN 0.121 nan 8.290 nan 0.000 0.480 212 I N 0.642 121.381 120.570 0.282 0.000 2.466 212 I HA 0.256 4.371 4.170 -0.093 0.000 0.289 212 I C -0.011 176.236 176.117 0.217 0.000 1.026 212 I CA -1.031 60.424 61.300 0.257 0.000 1.078 212 I CB 2.321 40.435 38.000 0.191 0.000 1.249 212 I HN 0.138 nan 8.210 nan 0.000 0.429 213 V N 5.222 125.273 119.914 0.227 0.000 2.475 213 V HA -0.057 4.007 4.120 -0.093 0.000 0.292 213 V C 0.927 177.015 176.094 -0.010 0.000 1.003 213 V CA 0.768 63.053 62.300 -0.024 0.000 1.120 213 V CB 0.654 32.534 31.823 0.095 0.000 0.937 213 V HN 0.981 nan 8.190 nan 0.000 0.476 214 S N 5.383 120.988 115.700 -0.158 0.000 2.877 214 S HA 0.312 4.726 4.470 -0.093 0.000 0.230 214 S C 0.054 174.772 174.600 0.198 0.000 0.999 214 S CA 0.000 58.282 58.200 0.136 0.000 0.866 214 S CB 0.497 63.794 63.200 0.161 0.000 0.819 214 S HN 0.872 nan 8.310 nan 0.000 0.607 215 W N -0.112 121.126 121.300 -0.102 0.000 3.025 215 W HA 0.669 5.273 4.660 -0.093 0.000 0.343 215 W C -0.584 175.941 176.519 0.009 0.000 1.246 215 W CA -0.701 56.593 57.345 -0.086 0.000 1.178 215 W CB 0.414 29.784 29.460 -0.150 0.000 1.463 215 W HN 0.484 nan 8.180 nan 0.000 0.578 216 G N 0.365 109.345 108.800 0.300 0.000 2.576 216 G HA2 0.499 4.403 3.960 -0.093 0.000 0.290 216 G HA3 0.499 4.403 3.960 -0.093 0.000 0.290 216 G C -1.937 173.139 174.900 0.294 0.000 1.442 216 G CA -0.832 44.383 45.100 0.191 0.000 0.792 216 G HN 0.490 nan 8.290 nan 0.000 0.491 220 c N 0.694 119.334 118.600 0.066 0.000 3.206 220 c HA 0.783 5.297 4.570 -0.093 0.000 0.206 220 c C 0.237 174.357 174.090 0.050 0.000 1.836 220 c CA -0.526 55.842 56.329 0.063 0.000 1.382 220 c CB -1.484 41.073 42.510 0.078 0.000 2.405 220 c HN 0.589 nan 8.230 nan 0.000 0.516 221 R N 0.447 120.940 120.500 -0.013 0.000 3.329 221 R HA 0.156 4.440 4.340 -0.093 0.000 0.251 221 R C -1.990 174.268 176.300 -0.070 0.000 1.023 221 R CA -0.638 55.449 56.100 -0.023 0.000 1.009 221 R CB 0.816 31.111 30.300 -0.009 0.000 1.250 221 R HN 0.267 nan 8.270 nan 0.000 0.518 222 D N 0.703 121.074 120.400 -0.048 0.000 2.414 222 D HA 0.181 4.765 4.640 -0.093 0.000 0.242 222 D C 1.346 177.587 176.300 -0.099 0.000 1.129 222 D CA 1.746 55.707 54.000 -0.065 0.000 0.885 222 D CB 1.093 41.881 40.800 -0.020 0.000 1.198 222 D HN 0.799 nan 8.370 nan 0.000 0.437 223 G N 1.344 110.047 108.800 -0.161 0.000 2.184 223 G HA2 -0.252 3.652 3.960 -0.093 0.000 0.264 223 G HA3 -0.252 3.652 3.960 -0.093 0.000 0.264 223 G C 0.341 175.087 174.900 -0.256 0.000 0.975 223 G CA 0.331 45.349 45.100 -0.136 0.000 0.642 223 G HN 0.432 nan 8.290 nan 0.000 0.536 224 K N -0.747 119.388 120.400 -0.442 0.000 2.340 224 K HA 0.765 5.030 4.320 -0.093 0.000 0.244 224 K C -0.944 175.208 176.600 -0.747 0.000 0.973 224 K CA -0.660 55.417 56.287 -0.350 0.000 0.828 224 K CB 1.814 34.259 32.500 -0.091 0.000 1.226 224 K HN 0.182 nan 8.250 nan 0.000 0.437 225 Y N -1.504 118.797 120.300 0.002 0.000 2.581 225 Y HA 0.445 4.939 4.550 -0.093 0.000 0.345 225 Y C 0.714 176.468 175.900 -0.244 0.000 1.036 225 Y CA -1.123 56.897 58.100 -0.133 0.000 1.042 225 Y CB 1.907 40.208 38.460 -0.265 0.000 1.289 225 Y HN 0.690 nan 8.280 nan 0.000 0.471 226 G N 0.832 109.573 108.800 -0.098 0.000 2.420 226 G HA2 0.497 4.402 3.960 -0.093 0.000 0.284 226 G HA3 0.497 4.402 3.960 -0.093 0.000 0.284 226 G C -1.542 172.963 174.900 -0.659 0.000 1.177 226 G CA -0.187 44.750 45.100 -0.271 0.000 0.841 226 G HN 0.323 nan 8.290 nan 0.000 0.527 227 F N 0.194 119.595 119.950 -0.916 0.000 2.480 227 F HA 0.561 5.032 4.527 -0.093 0.000 0.329 227 F C -0.508 174.628 175.800 -1.108 0.000 1.091 227 F CA -0.404 56.999 58.000 -0.995 0.000 0.972 227 F CB 2.145 40.180 39.000 -1.608 0.000 1.150 227 F HN 0.317 nan 8.300 nan 0.000 0.467 228 Y N 0.033 119.958 120.300 -0.625 0.000 2.462 228 Y HA 0.401 4.895 4.550 -0.094 0.000 0.346 228 Y C 0.146 175.748 175.900 -0.497 0.000 0.976 228 Y CA -1.396 56.299 58.100 -0.675 0.000 1.044 228 Y CB 1.714 39.385 38.460 -1.315 0.000 1.230 228 Y HN 0.412 nan 8.280 nan 0.000 0.455 229 T N 2.783 117.304 114.554 -0.056 0.000 2.888 229 T HA -0.034 4.260 4.350 -0.093 0.000 0.301 229 T C -0.206 174.597 174.700 0.171 0.000 1.001 229 T CA -0.077 62.075 62.100 0.086 0.000 1.147 229 T CB -0.136 68.812 68.868 0.132 0.000 0.931 229 T HN 0.463 nan 8.240 nan 0.000 0.541 230 H N 4.342 123.517 119.070 0.174 0.000 3.067 230 H HA 0.169 4.669 4.556 -0.093 0.000 0.265 230 H C 1.000 176.479 175.328 0.252 0.000 1.234 230 H CA -0.521 55.726 56.048 0.332 0.000 1.452 230 H CB 0.004 29.951 29.762 0.308 0.000 1.527 230 H HN 0.388 nan 8.280 nan 0.000 0.486 231 V N 5.958 126.132 119.914 0.434 0.000 2.332 231 V HA -0.287 3.777 4.120 -0.093 0.000 0.248 231 V C 2.199 178.499 176.094 0.343 0.000 1.055 231 V CA 1.852 64.358 62.300 0.344 0.000 1.038 231 V CB -0.882 31.119 31.823 0.297 0.000 0.651 231 V HN 0.593 nan 8.190 nan 0.000 0.450 232 F N 1.204 121.374 119.950 0.367 0.000 2.171 232 F HA -0.120 4.351 4.527 -0.094 0.000 0.300 232 F C 2.534 178.450 175.800 0.194 0.000 1.090 232 F CA 1.508 59.668 58.000 0.266 0.000 1.293 232 F CB -0.288 38.865 39.000 0.255 0.000 1.013 232 F HN -0.040 nan 8.300 nan 0.000 0.486 233 R N 0.268 120.749 120.500 -0.031 0.000 2.193 233 R HA -0.039 4.245 4.340 -0.093 0.000 0.229 233 R C 1.624 177.827 176.300 -0.161 0.000 1.110 233 R CA 1.012 56.959 56.100 -0.255 0.000 0.988 233 R CB -0.582 29.540 30.300 -0.297 0.000 0.871 233 R HN 0.383 nan 8.270 nan 0.000 0.458 234 L N -0.110 121.097 121.223 -0.028 0.000 2.769 234 L HA 0.166 4.450 4.340 -0.093 0.000 0.240 234 L C 2.033 178.984 176.870 0.136 0.000 1.163 234 L CA -0.073 54.820 54.840 0.088 0.000 0.962 234 L CB 0.123 42.274 42.059 0.153 0.000 1.258 234 L HN -0.041 nan 8.230 nan 0.000 0.513 235 K N 1.021 121.397 120.400 -0.040 0.000 2.097 235 K HA -0.173 4.092 4.320 -0.093 0.000 0.206 235 K C 1.815 178.406 176.600 -0.016 0.000 1.049 235 K CA 1.319 57.590 56.287 -0.026 0.000 0.933 235 K CB 0.212 32.639 32.500 -0.122 0.000 0.717 235 K HN 0.242 nan 8.250 nan 0.000 0.442 236 K N -0.559 119.820 120.400 -0.034 0.000 2.057 236 K HA -0.208 4.056 4.320 -0.093 0.000 0.207 236 K C 1.795 178.420 176.600 0.042 0.000 1.049 236 K CA 1.749 58.031 56.287 -0.008 0.000 0.931 236 K CB -0.296 32.203 32.500 -0.002 0.000 0.714 236 K HN 0.312 nan 8.250 nan 0.000 0.440 237 W N 1.871 123.152 121.300 -0.032 0.000 2.358 237 W HA -0.138 4.465 4.660 -0.094 0.000 0.303 237 W C 1.522 178.000 176.519 -0.067 0.000 1.208 237 W CA 1.260 58.587 57.345 -0.030 0.000 1.274 237 W CB -0.263 29.227 29.460 0.049 0.000 1.138 237 W HN -0.084 nan 8.180 nan 0.000 0.515 238 I N 0.481 120.995 120.570 -0.094 0.000 2.127 238 I HA -0.396 3.718 4.170 -0.093 0.000 0.241 238 I C 2.622 178.452 176.117 -0.478 0.000 1.075 238 I CA 2.104 63.170 61.300 -0.390 0.000 1.334 238 I CB -0.898 37.054 38.000 -0.080 0.000 1.040 238 I HN 0.070 nan 8.210 nan 0.000 0.405 239 Q N 0.803 120.434 119.800 -0.282 0.000 2.135 239 Q HA -0.277 4.007 4.340 -0.093 0.000 0.204 239 Q C 2.194 178.009 176.000 -0.308 0.000 0.981 239 Q CA 1.825 57.473 55.803 -0.258 0.000 0.856 239 Q CB -0.022 28.631 28.738 -0.141 0.000 0.902 239 Q HN 0.304 nan 8.270 nan 0.000 0.425 240 K N -0.737 119.472 120.400 -0.318 0.000 2.026 240 K HA -0.142 4.122 4.320 -0.093 0.000 0.208 240 K C 1.839 178.196 176.600 -0.404 0.000 1.048 240 K CA 1.470 57.575 56.287 -0.303 0.000 0.929 240 K CB -0.010 32.349 32.500 -0.234 0.000 0.713 240 K HN 0.083 nan 8.250 nan 0.000 0.439 241 V N 1.529 121.068 119.914 -0.626 0.000 2.343 241 V HA -0.246 3.818 4.120 -0.093 0.000 0.247 241 V C 2.248 178.008 176.094 -0.556 0.000 1.051 241 V CA 1.737 63.667 62.300 -0.616 0.000 1.036 241 V CB -0.320 30.883 31.823 -1.033 0.000 0.654 241 V HN 0.335 nan 8.190 nan 0.000 0.451 242 I N -0.007 120.115 120.570 -0.745 0.000 2.315 242 I HA -0.187 3.927 4.170 -0.093 0.000 0.248 242 I C 2.163 178.104 176.117 -0.294 0.000 1.117 242 I CA 1.365 62.232 61.300 -0.723 0.000 1.404 242 I CB -0.431 37.049 38.000 -0.866 0.000 1.071 242 I HN 0.299 nan 8.210 nan 0.000 0.419 243 D N 0.510 120.742 120.400 -0.279 0.000 2.144 243 D HA -0.167 4.417 4.640 -0.093 0.000 0.200 243 D C 2.251 178.435 176.300 -0.192 0.000 0.978 243 D CA 1.180 55.069 54.000 -0.185 0.000 0.833 243 D CB -0.088 40.607 40.800 -0.175 0.000 0.961 243 D HN 0.408 nan 8.370 nan 0.000 0.470 244 Q N -1.249 118.370 119.800 -0.301 0.000 2.163 244 Q HA 0.047 4.331 4.340 -0.093 0.000 0.198 244 Q C 0.955 176.627 176.000 -0.547 0.000 0.954 244 Q CA 0.671 56.181 55.803 -0.489 0.000 0.851 244 Q CB 0.185 28.465 28.738 -0.764 0.000 0.928 244 Q HN 0.283 nan 8.270 nan 0.000 0.459 245 F N -0.346 119.603 119.950 -0.002 0.000 2.661 245 F HA 0.294 4.765 4.527 -0.093 0.000 0.306 245 F C 1.186 177.142 175.800 0.261 0.000 1.094 245 F CA -0.469 57.613 58.000 0.136 0.000 1.254 245 F CB 0.211 39.321 39.000 0.182 0.000 1.040 245 F HN -0.092 nan 8.300 nan 0.000 0.562 246 G N 0.168 109.177 108.800 0.348 0.000 2.667 246 G HA2 0.395 4.299 3.960 -0.093 0.000 0.250 246 G HA3 0.395 4.299 3.960 -0.093 0.000 0.250 246 G C -0.125 174.917 174.900 0.236 0.000 1.212 246 G CA -0.017 45.327 45.100 0.406 0.000 0.874 246 G HN 0.380 nan 8.290 nan 0.000 0.561 247 E N 0.000 120.321 120.200 0.201 0.000 2.725 247 E HA 0.000 4.294 4.350 -0.093 0.000 0.291 247 E CA 0.000 56.465 56.400 0.109 0.000 0.976 247 E CB 0.000 29.749 29.700 0.081 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440