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 1ype_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 ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQX XXXXXXXXXF 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 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 5.815 125.761 119.914 0.053 0.000 2.439 17 V HA 0.447 4.528 4.120 -0.066 0.000 0.282 17 V C 0.791 176.917 176.094 0.052 0.000 1.039 17 V CA -0.276 62.053 62.300 0.048 0.000 0.913 17 V CB 1.264 33.115 31.823 0.047 0.000 0.983 17 V HN 0.854 nan 8.190 nan 0.000 0.460 18 E N 1.773 121.999 120.200 0.043 0.000 2.553 18 E HA -0.169 4.142 4.350 -0.066 0.000 0.264 18 E C 0.466 177.095 176.600 0.049 0.000 1.068 18 E CA 0.981 57.407 56.400 0.043 0.000 0.774 18 E CB -1.152 28.578 29.700 0.049 0.000 1.349 18 E HN 1.006 nan 8.360 nan 0.000 0.404 19 G N -0.259 108.564 108.800 0.039 0.000 2.828 19 G HA2 0.743 4.663 3.960 -0.066 0.000 0.244 19 G HA3 0.743 4.663 3.960 -0.066 0.000 0.244 19 G C -0.097 174.814 174.900 0.019 0.000 1.365 19 G CA 0.338 45.457 45.100 0.032 0.000 1.041 19 G HN 0.338 nan 8.290 nan 0.000 0.560 20 S N -1.263 114.441 115.700 0.008 0.000 2.651 20 S HA 0.517 4.948 4.470 -0.066 0.000 0.279 20 S C -1.557 173.039 174.600 -0.006 0.000 1.148 20 S CA -0.833 57.370 58.200 0.005 0.000 0.837 20 S CB 1.919 65.126 63.200 0.011 0.000 1.138 20 S HN 0.350 nan 8.310 nan 0.000 0.478 21 D N 1.629 122.032 120.400 0.005 0.000 2.455 21 D HA 0.488 5.089 4.640 -0.066 0.000 0.241 21 D C 0.509 176.824 176.300 0.025 0.000 1.138 21 D CA 0.508 54.516 54.000 0.012 0.000 0.877 21 D CB 0.739 41.567 40.800 0.047 0.000 1.187 21 D HN 0.855 nan 8.370 nan 0.000 0.451 22 A N 2.811 125.650 122.820 0.032 0.000 2.386 22 A HA 0.198 4.478 4.320 -0.066 0.000 0.248 22 A C 0.503 178.149 177.584 0.102 0.000 1.082 22 A CA -0.367 51.690 52.037 0.033 0.000 0.789 22 A CB 0.290 19.281 19.000 -0.015 0.000 1.025 22 A HN 0.551 nan 8.150 nan 0.000 0.490 23 E N 0.570 120.767 120.200 -0.006 0.000 2.374 23 E HA 0.220 4.531 4.350 -0.066 0.000 0.260 23 E C -0.210 176.305 176.600 -0.141 0.000 1.101 23 E CA -0.585 55.780 56.400 -0.058 0.000 0.907 23 E CB 0.539 30.200 29.700 -0.064 0.000 1.014 23 E HN 0.463 nan 8.360 nan 0.000 0.427 24 I N 2.073 122.506 120.570 -0.228 0.000 2.741 24 I HA -0.052 4.078 4.170 -0.066 0.000 0.288 24 I C 1.513 177.559 176.117 -0.119 0.000 1.192 24 I CA 1.141 62.294 61.300 -0.245 0.000 1.426 24 I CB -0.504 37.385 38.000 -0.185 0.000 1.367 24 I HN 0.922 nan 8.210 nan 0.000 0.563 25 G N 5.518 114.273 108.800 -0.076 0.000 2.168 25 G HA2 -0.353 3.567 3.960 -0.066 0.000 0.263 25 G HA3 -0.353 3.567 3.960 -0.066 0.000 0.263 25 G C 1.017 175.757 174.900 -0.267 0.000 0.977 25 G CA 0.616 45.637 45.100 -0.132 0.000 0.659 25 G HN 0.612 nan 8.290 nan 0.000 0.533 26 M N -0.024 119.420 119.600 -0.260 0.000 2.296 26 M HA 0.177 4.617 4.480 -0.066 0.000 0.265 26 M C 1.456 177.403 176.300 -0.588 0.000 1.064 26 M CA 1.910 57.008 55.300 -0.337 0.000 1.109 26 M CB 0.220 32.680 32.600 -0.233 0.000 1.396 26 M HN 0.347 nan 8.290 nan 0.000 0.430 27 S N 0.190 115.505 115.700 -0.641 0.000 2.235 27 S HA 0.328 4.759 4.470 -0.066 0.000 0.152 27 S C -2.095 171.877 174.600 -1.047 0.000 1.649 27 S CA -1.209 56.388 58.200 -1.006 0.000 1.277 27 S CB 0.546 63.408 63.200 -0.563 0.000 1.299 27 S HN 0.195 nan 8.310 nan 0.000 0.388 28 P HA 0.093 nan 4.420 nan 0.000 0.242 28 P C 0.552 177.662 177.300 -0.316 0.000 1.197 28 P CA 0.172 62.940 63.100 -0.553 0.000 0.765 28 P CB -0.392 31.054 31.700 -0.424 0.000 0.936 29 W N -1.231 120.054 121.300 -0.024 0.000 3.278 29 W HA 0.450 5.076 4.660 -0.058 0.000 0.308 29 W C 0.492 177.034 176.519 0.038 0.000 1.253 29 W CA -0.719 56.626 57.345 -0.001 0.000 1.759 29 W CB -1.348 28.102 29.460 -0.016 0.000 1.093 29 W HN -0.173 nan 8.180 nan 0.000 0.648 30 Q N 2.055 121.874 119.800 0.031 0.000 2.289 30 Q HA 0.283 4.583 4.340 -0.066 0.000 0.273 30 Q C -0.683 175.459 176.000 0.236 0.000 1.029 30 Q CA 0.273 56.144 55.803 0.114 0.000 0.896 30 Q CB 0.899 29.602 28.738 -0.059 0.000 1.182 30 Q HN 0.121 nan 8.270 nan 0.000 0.385 31 V N 5.553 125.636 119.914 0.283 0.000 2.604 31 V HA 0.430 4.511 4.120 -0.066 0.000 0.305 31 V C -0.319 176.006 176.094 0.385 0.000 1.043 31 V CA -0.829 61.649 62.300 0.296 0.000 0.888 31 V CB 1.829 33.790 31.823 0.231 0.000 0.995 31 V HN 0.896 nan 8.190 nan 0.000 0.429 32 M N 4.863 124.653 119.600 0.316 0.000 2.180 32 M HA 0.542 4.983 4.480 -0.066 0.000 0.350 32 M C -1.735 174.669 176.300 0.173 0.000 1.125 32 M CA -0.779 54.666 55.300 0.241 0.000 1.031 32 M CB 1.136 33.665 32.600 -0.119 0.000 1.623 32 M HN 0.448 nan 8.290 nan 0.000 0.451 33 L N 6.209 127.545 121.223 0.188 0.000 2.281 33 L HA 0.424 4.724 4.340 -0.066 0.000 0.285 33 L C -1.130 175.859 176.870 0.198 0.000 1.074 33 L CA 0.387 55.323 54.840 0.161 0.000 0.817 33 L CB 0.618 42.747 42.059 0.117 0.000 1.168 33 L HN 0.568 nan 8.230 nan 0.000 0.434 34 F N 4.061 124.011 119.950 -0.000 0.000 2.477 34 F HA 0.528 5.027 4.527 -0.046 0.000 0.335 34 F C 0.610 176.399 175.800 -0.017 0.000 1.130 34 F CA -0.692 57.295 58.000 -0.021 0.000 0.948 34 F CB 1.008 39.983 39.000 -0.041 0.000 1.154 34 F HN 0.492 nan 8.300 nan 0.000 0.439 35 R N 1.890 122.116 120.500 -0.457 0.000 2.896 35 R HA 0.267 4.568 4.340 -0.066 0.000 0.258 35 R C -0.172 175.820 176.300 -0.513 0.000 1.240 35 R CA -0.349 55.526 56.100 -0.375 0.000 1.109 35 R CB 0.565 30.682 30.300 -0.305 0.000 1.081 35 R HN 0.640 nan 8.270 nan 0.000 0.562 36 S N 1.440 117.063 115.700 -0.128 0.000 2.498 36 S HA 0.154 4.585 4.470 -0.066 0.000 0.281 36 S C -1.955 172.581 174.600 -0.107 0.000 1.265 36 S CA -1.439 56.696 58.200 -0.107 0.000 1.071 36 S CB 0.324 63.484 63.200 -0.067 0.000 0.894 36 S HN 0.318 nan 8.310 nan 0.000 0.491 37 P HA 0.188 nan 4.420 nan 0.000 0.276 37 P C -0.996 176.175 177.300 -0.215 0.000 1.244 37 P CA -0.514 62.514 63.100 -0.121 0.000 0.801 37 P CB 0.421 32.068 31.700 -0.089 0.000 1.006 38 Q N 1.578 121.249 119.800 -0.216 0.000 2.307 38 Q HA 0.180 4.480 4.340 -0.066 0.000 0.261 38 Q C 0.348 176.077 176.000 -0.451 0.000 1.051 38 Q CA 0.288 55.832 55.803 -0.431 0.000 0.911 38 Q CB 0.547 29.231 28.738 -0.089 0.000 1.227 38 Q HN 0.558 nan 8.270 nan 0.000 0.418 39 E N 1.447 121.171 120.200 -0.793 0.000 2.423 39 E HA 0.341 4.651 4.350 -0.066 0.000 0.280 39 E C -1.394 175.048 176.600 -0.264 0.000 1.030 39 E CA -1.056 55.139 56.400 -0.342 0.000 0.812 39 E CB 0.883 30.477 29.700 -0.178 0.000 1.313 39 E HN 0.294 nan 8.360 nan 0.000 0.456 40 L N 2.314 123.554 121.223 0.028 0.000 2.433 40 L HA 0.192 4.492 4.340 -0.066 0.000 0.275 40 L C -0.166 176.735 176.870 0.053 0.000 1.128 40 L CA 0.176 55.085 54.840 0.114 0.000 0.875 40 L CB 0.235 42.376 42.059 0.136 0.000 1.171 40 L HN 0.795 nan 8.230 nan 0.000 0.463 41 L N 3.943 125.200 121.223 0.057 0.000 2.253 41 L HA 0.201 4.502 4.340 -0.066 0.000 0.205 41 L C 0.405 177.323 176.870 0.080 0.000 1.078 41 L CA 0.270 55.134 54.840 0.040 0.000 0.805 41 L CB 0.204 42.270 42.059 0.011 0.000 0.963 41 L HN 0.687 nan 8.230 nan 0.000 0.459 42 c N -2.366 116.305 118.600 0.119 0.000 3.165 42 c HA 0.492 5.023 4.570 -0.066 0.000 0.345 42 c C 0.238 174.443 174.090 0.192 0.000 1.367 42 c CA -1.091 55.316 56.329 0.129 0.000 1.205 42 c CB 0.750 43.296 42.510 0.061 0.000 1.447 42 c HN 0.418 nan 8.230 nan 0.000 0.451 43 G N 0.106 109.022 108.800 0.193 0.000 2.511 43 G HA2 0.931 4.852 3.960 -0.066 0.000 0.316 43 G HA3 0.931 4.852 3.960 -0.066 0.000 0.316 43 G C -0.557 174.454 174.900 0.185 0.000 1.210 43 G CA 0.430 45.669 45.100 0.230 0.000 0.969 43 G HN 1.844 nan 8.290 nan 0.000 0.492 44 A N -1.003 121.941 122.820 0.207 0.000 2.483 44 A HA 0.801 5.082 4.320 -0.066 0.000 0.294 44 A C -0.605 177.112 177.584 0.222 0.000 1.077 44 A CA 0.026 52.180 52.037 0.196 0.000 0.633 44 A CB 0.792 19.902 19.000 0.183 0.000 1.318 44 A HN 1.907 nan 8.150 nan 0.000 0.455 45 S N -0.570 115.263 115.700 0.222 0.000 2.541 45 S HA 0.652 5.083 4.470 -0.066 0.000 0.280 45 S C -1.175 173.566 174.600 0.235 0.000 1.112 45 S CA -0.550 57.795 58.200 0.243 0.000 0.925 45 S CB 1.495 64.818 63.200 0.204 0.000 1.067 45 S HN 1.627 nan 8.310 nan 0.000 0.479 46 L N 3.364 124.742 121.223 0.259 0.000 2.278 46 L HA 0.526 4.827 4.340 -0.066 0.000 0.287 46 L C 0.453 177.434 176.870 0.184 0.000 1.072 46 L CA -0.287 54.690 54.840 0.229 0.000 0.819 46 L CB 0.291 42.482 42.059 0.219 0.000 1.176 46 L HN 0.865 nan 8.230 nan 0.000 0.435 47 I N 1.101 121.784 120.570 0.189 0.000 4.139 47 I HA 0.410 4.540 4.170 -0.066 0.000 0.335 47 I C 0.345 176.558 176.117 0.160 0.000 1.327 47 I CA 0.236 61.617 61.300 0.134 0.000 1.112 47 I CB -0.008 38.067 38.000 0.125 0.000 1.058 47 I HN 0.591 nan 8.210 nan 0.000 0.396 48 S N 0.393 116.243 115.700 0.251 0.000 2.724 48 S HA 0.191 4.621 4.470 -0.066 0.000 0.278 48 S C -0.141 174.704 174.600 0.408 0.000 1.190 48 S CA 0.009 58.398 58.200 0.316 0.000 0.860 48 S CB 0.820 64.209 63.200 0.316 0.000 1.206 48 S HN 0.252 nan 8.310 nan 0.000 0.507 49 D N -0.312 120.315 120.400 0.378 0.000 2.363 49 D HA 0.074 4.675 4.640 -0.066 0.000 0.226 49 D C 0.999 177.370 176.300 0.119 0.000 1.020 49 D CA 0.365 54.504 54.000 0.232 0.000 0.892 49 D CB -0.168 40.539 40.800 -0.155 0.000 0.900 49 D HN 0.522 nan 8.370 nan 0.000 0.531 50 R N -1.782 118.782 120.500 0.107 0.000 2.538 50 R HA 0.211 4.511 4.340 -0.066 0.000 0.372 50 R C -0.900 175.262 176.300 -0.229 0.000 0.950 50 R CA -0.376 55.672 56.100 -0.087 0.000 1.168 50 R CB 0.673 30.851 30.300 -0.203 0.000 1.542 50 R HN 0.028 nan 8.270 nan 0.000 0.536 51 W N 0.315 121.681 121.300 0.111 0.000 2.839 51 W HA 0.485 5.106 4.660 -0.066 0.000 0.334 51 W C -0.752 175.840 176.519 0.121 0.000 1.064 51 W CA -0.703 56.706 57.345 0.106 0.000 1.236 51 W CB 1.906 31.414 29.460 0.080 0.000 1.405 51 W HN -0.359 nan 8.180 nan 0.000 0.478 52 V N 4.768 124.913 119.914 0.386 0.000 2.540 52 V HA 0.455 4.535 4.120 -0.066 0.000 0.302 52 V C -0.892 175.383 176.094 0.301 0.000 1.035 52 V CA -1.026 61.446 62.300 0.286 0.000 0.873 52 V CB 1.592 33.542 31.823 0.211 0.000 0.992 52 V HN 0.364 nan 8.190 nan 0.000 0.428 53 L N 4.435 125.811 121.223 0.255 0.000 2.317 53 L HA 0.904 5.205 4.340 -0.066 0.000 0.281 53 L C -0.041 176.952 176.870 0.206 0.000 1.024 53 L CA 0.941 55.927 54.840 0.242 0.000 0.810 53 L CB 1.910 44.100 42.059 0.218 0.000 1.240 53 L HN 0.858 nan 8.230 nan 0.000 0.427 54 T N 2.711 117.377 114.554 0.186 0.000 2.645 54 T HA 0.801 5.111 4.350 -0.066 0.000 0.300 54 T C -1.429 173.316 174.700 0.075 0.000 1.210 54 T CA -0.043 62.131 62.100 0.124 0.000 1.034 54 T CB 1.023 69.947 68.868 0.094 0.000 1.537 54 T HN 0.883 nan 8.240 nan 0.000 0.492 55 A N 0.585 123.391 122.820 -0.024 0.000 2.309 55 A HA 0.730 5.011 4.320 -0.066 0.000 0.298 55 A C 1.497 178.947 177.584 -0.222 0.000 1.165 55 A CA 0.266 52.238 52.037 -0.109 0.000 0.821 55 A CB 0.349 19.226 19.000 -0.205 0.000 1.102 55 A HN 1.219 nan 8.150 nan 0.000 0.500 56 A N 1.433 124.072 122.820 -0.301 0.000 1.940 56 A HA -0.202 4.079 4.320 -0.066 0.000 0.219 56 A C 1.814 179.145 177.584 -0.421 0.000 1.176 56 A CA 1.944 53.663 52.037 -0.528 0.000 0.631 56 A CB -1.057 17.214 19.000 -1.215 0.000 0.814 56 A HN 1.109 nan 8.150 nan 0.000 0.446 57 H N -1.893 117.030 119.070 -0.246 0.000 2.521 57 H HA -0.063 4.454 4.556 -0.066 0.000 0.286 57 H C 1.851 177.192 175.328 0.021 0.000 1.034 57 H CA 1.311 57.370 56.048 0.017 0.000 1.278 57 H CB -0.846 29.002 29.762 0.142 0.000 1.386 57 H HN 0.419 nan 8.280 nan 0.000 0.567 58 c N 1.213 119.553 118.600 -0.433 0.000 2.432 58 c HA 0.159 4.689 4.570 -0.066 0.000 0.282 58 c C 1.483 175.523 174.090 -0.083 0.000 1.388 58 c CA 0.053 56.236 56.329 -0.243 0.000 1.777 58 c CB -0.778 41.593 42.510 -0.232 0.000 1.882 58 c HN 0.352 nan 8.230 nan 0.000 0.520 59 L N -0.605 120.574 121.223 -0.074 0.000 2.313 59 L HA 0.412 4.712 4.340 -0.066 0.000 0.268 59 L C 0.379 177.236 176.870 -0.022 0.000 1.010 59 L CA -0.087 54.730 54.840 -0.038 0.000 0.814 59 L CB 1.284 43.325 42.059 -0.031 0.000 1.304 59 L HN -0.073 nan 8.230 nan 0.000 0.441 60 T N -1.172 113.358 114.554 -0.040 0.000 2.902 60 T HA 0.144 4.455 4.350 -0.066 0.000 0.280 60 T C 0.900 175.572 174.700 -0.045 0.000 0.992 60 T CA -0.312 61.761 62.100 -0.045 0.000 1.015 60 T CB 1.189 70.031 68.868 -0.044 0.000 1.044 60 T HN 0.646 nan 8.240 nan 0.000 0.520 61 E N 1.990 122.157 120.200 -0.056 0.000 2.108 61 E HA -0.170 4.141 4.350 -0.066 0.000 0.203 61 E C 1.807 178.384 176.600 -0.038 0.000 1.022 61 E CA 1.859 58.227 56.400 -0.053 0.000 0.823 61 E CB -0.238 29.418 29.700 -0.073 0.000 0.744 61 E HN 0.555 nan 8.360 nan 0.000 0.456 62 N N 0.588 119.265 118.700 -0.038 0.000 2.520 62 N HA -0.088 4.612 4.740 -0.066 0.000 0.185 62 N C 0.439 175.932 175.510 -0.028 0.000 1.068 62 N CA 0.689 53.721 53.050 -0.031 0.000 0.911 62 N CB 0.001 38.469 38.487 -0.031 0.000 0.961 62 N HN 0.172 nan 8.380 nan 0.000 0.446 63 D N -0.084 120.297 120.400 -0.032 0.000 2.323 63 D HA 0.064 4.664 4.640 -0.066 0.000 0.209 63 D C 0.756 177.034 176.300 -0.036 0.000 0.973 63 D CA 0.425 54.402 54.000 -0.038 0.000 0.874 63 D CB 0.349 41.123 40.800 -0.042 0.000 0.930 63 D HN 0.350 nan 8.370 nan 0.000 0.521 64 L N -2.945 118.269 121.223 -0.017 0.000 2.397 64 L HA 0.597 4.898 4.340 -0.066 0.000 0.251 64 L C -1.144 175.749 176.870 0.039 0.000 1.064 64 L CA -1.174 53.669 54.840 0.005 0.000 0.859 64 L CB 1.784 43.847 42.059 0.008 0.000 1.468 64 L HN -0.359 nan 8.230 nan 0.000 0.411 65 L N 1.285 122.563 121.223 0.092 0.000 2.354 65 L HA 0.803 5.103 4.340 -0.066 0.000 0.264 65 L C -0.610 176.331 176.870 0.119 0.000 1.008 65 L CA -1.273 53.632 54.840 0.108 0.000 0.819 65 L CB 2.284 44.436 42.059 0.156 0.000 1.339 65 L HN 0.600 nan 8.230 nan 0.000 0.420 66 V N -0.379 119.588 119.914 0.088 0.000 2.435 66 V HA 0.616 4.697 4.120 -0.066 0.000 0.290 66 V C -0.427 175.709 176.094 0.071 0.000 1.030 66 V CA -0.717 61.640 62.300 0.095 0.000 0.881 66 V CB 1.379 33.261 31.823 0.097 0.000 0.983 66 V HN 0.732 nan 8.190 nan 0.000 0.445 67 R N 5.131 125.662 120.500 0.053 0.000 2.310 67 R HA 0.750 5.051 4.340 -0.066 0.000 0.324 67 R C -0.978 175.352 176.300 0.050 0.000 0.955 67 R CA -0.468 55.632 56.100 0.000 0.000 0.830 67 R CB 1.836 32.056 30.300 -0.132 0.000 1.154 67 R HN 0.781 nan 8.270 nan 0.000 0.458 68 I N 0.520 121.133 120.570 0.072 0.000 2.603 68 I HA 0.452 4.583 4.170 -0.066 0.000 0.300 68 I C 0.999 177.177 176.117 0.101 0.000 1.017 68 I CA -0.695 60.675 61.300 0.118 0.000 1.098 68 I CB 2.088 40.169 38.000 0.136 0.000 1.279 68 I HN 0.883 nan 8.210 nan 0.000 0.437 69 G N 3.415 112.291 108.800 0.127 0.000 2.157 69 G HA2 -0.211 3.709 3.960 -0.066 0.000 0.248 69 G HA3 -0.211 3.709 3.960 -0.066 0.000 0.248 69 G C 0.127 175.071 174.900 0.073 0.000 0.979 69 G CA -0.342 44.826 45.100 0.113 0.000 0.650 69 G HN 0.601 nan 8.290 nan 0.000 0.529 70 K N -1.040 119.443 120.400 0.137 0.000 2.098 70 K HA 0.589 4.870 4.320 -0.066 0.000 0.257 70 K C 0.750 177.575 176.600 0.376 0.000 0.999 70 K CA -0.232 56.141 56.287 0.143 0.000 0.924 70 K CB 1.190 33.675 32.500 -0.026 0.000 1.028 70 K HN 0.321 nan 8.250 nan 0.000 0.466 71 H N -0.299 118.880 119.070 0.181 0.000 2.027 71 H HA 0.098 4.603 4.556 -0.085 0.000 0.209 71 H C 0.126 175.642 175.328 0.313 0.000 0.903 71 H CA 0.297 56.480 56.048 0.226 0.000 1.078 71 H CB 0.205 29.995 29.762 0.047 0.000 1.248 71 H HN 0.485 nan 8.280 nan 0.000 0.432 72 S N 0.848 116.578 115.700 0.051 0.000 2.562 72 S HA 0.060 4.491 4.470 -0.066 0.000 0.281 72 S C 1.490 175.989 174.600 -0.169 0.000 1.333 72 S CA -0.130 58.039 58.200 -0.052 0.000 1.052 72 S CB 0.875 64.044 63.200 -0.053 0.000 0.884 72 S HN 0.556 nan 8.310 nan 0.000 0.506 73 R N 1.957 122.354 120.500 -0.172 0.000 2.062 73 R HA -0.069 4.231 4.340 -0.066 0.000 0.231 73 R C 1.985 178.083 176.300 -0.337 0.000 1.136 73 R CA 2.135 57.972 56.100 -0.438 0.000 0.948 73 R CB -0.855 29.377 30.300 -0.114 0.000 0.845 73 R HN 0.869 nan 8.270 nan 0.000 0.430 74 T N -1.748 112.707 114.554 -0.165 0.000 3.037 74 T HA 0.085 4.395 4.350 -0.066 0.000 0.252 74 T C 0.988 175.623 174.700 -0.108 0.000 1.073 74 T CA -0.288 61.745 62.100 -0.112 0.000 1.091 74 T CB -0.086 68.758 68.868 -0.039 0.000 0.935 74 T HN 0.208 nan 8.240 nan 0.000 0.488 75 R N 0.213 120.649 120.500 -0.107 0.000 2.539 75 R HA 0.337 4.638 4.340 -0.066 0.000 0.275 75 R C 0.027 176.282 176.300 -0.077 0.000 1.077 75 R CA -0.730 55.328 56.100 -0.071 0.000 1.097 75 R CB 0.233 30.492 30.300 -0.068 0.000 1.018 75 R HN 0.288 nan 8.270 nan 0.000 0.483 76 Y N 2.791 123.008 120.300 -0.138 0.000 2.455 76 Y HA 0.401 4.923 4.550 -0.046 0.000 0.398 76 Y C -0.449 175.381 175.900 -0.117 0.000 1.386 76 Y CA -0.707 57.305 58.100 -0.146 0.000 1.816 76 Y CB 0.678 39.068 38.460 -0.118 0.000 1.740 76 Y HN 0.717 nan 8.280 nan 0.000 0.612 77 R N 1.319 121.344 120.500 -0.792 0.000 2.764 77 R HA 0.189 4.490 4.340 -0.066 0.000 0.250 77 R C -0.964 175.168 176.300 -0.279 0.000 1.122 77 R CA -0.125 55.655 56.100 -0.534 0.000 1.022 77 R CB 0.368 30.537 30.300 -0.218 0.000 1.266 77 R HN 0.835 nan 8.270 nan 0.000 0.454 78 N N 1.817 120.411 118.700 -0.177 0.000 2.936 78 N HA -0.212 4.489 4.740 -0.066 0.000 0.236 78 N C 0.141 175.585 175.510 -0.111 0.000 0.930 78 N CA 2.140 55.133 53.050 -0.094 0.000 0.966 78 N CB -1.043 37.404 38.487 -0.067 0.000 1.090 78 N HN 0.641 nan 8.380 nan 0.000 0.592 79 I N -0.158 120.291 120.570 -0.202 0.000 3.623 79 I HA 0.034 4.164 4.170 -0.066 0.000 0.253 79 I C 0.932 176.956 176.117 -0.155 0.000 1.144 79 I CA -0.205 60.947 61.300 -0.247 0.000 1.461 79 I CB 0.040 37.761 38.000 -0.466 0.000 1.575 79 I HN 0.114 nan 8.210 nan 0.000 0.445 80 E N 3.311 123.392 120.200 -0.198 0.000 2.392 80 E HA 0.212 4.523 4.350 -0.066 0.000 0.259 80 E C -0.765 175.816 176.600 -0.032 0.000 1.108 80 E CA -0.318 56.020 56.400 -0.103 0.000 0.916 80 E CB 0.746 30.359 29.700 -0.145 0.000 0.989 80 E HN -0.028 nan 8.360 nan 0.000 0.432 81 K N 2.304 122.720 120.400 0.028 0.000 2.345 81 K HA 0.465 4.746 4.320 -0.066 0.000 0.255 81 K C -0.652 175.984 176.600 0.059 0.000 0.934 81 K CA -0.640 55.682 56.287 0.058 0.000 0.801 81 K CB 1.744 34.289 32.500 0.075 0.000 1.137 81 K HN 0.557 nan 8.250 nan 0.000 0.424 82 I N 1.550 122.158 120.570 0.064 0.000 2.404 82 I HA 0.299 4.429 4.170 -0.066 0.000 0.293 82 I C -0.213 175.928 176.117 0.040 0.000 0.992 82 I CA -0.554 60.774 61.300 0.047 0.000 1.149 82 I CB 1.924 39.948 38.000 0.039 0.000 1.315 82 I HN 0.363 nan 8.210 nan 0.000 0.446 83 S N 6.574 122.297 115.700 0.039 0.000 2.536 83 S HA 0.638 5.069 4.470 -0.066 0.000 0.287 83 S C -0.436 174.178 174.600 0.022 0.000 1.101 83 S CA -0.878 57.339 58.200 0.028 0.000 0.950 83 S CB 2.136 65.356 63.200 0.032 0.000 1.056 83 S HN 0.452 nan 8.310 nan 0.000 0.481 84 M N 2.186 121.788 119.600 0.005 0.000 2.342 84 M HA 0.417 4.858 4.480 -0.066 0.000 0.332 84 M C -1.138 175.150 176.300 -0.021 0.000 1.166 84 M CA -0.810 54.487 55.300 -0.004 0.000 1.086 84 M CB 0.421 33.014 32.600 -0.012 0.000 1.541 84 M HN 0.354 nan 8.290 nan 0.000 0.462 85 L N 1.573 122.781 121.223 -0.025 0.000 2.305 85 L HA 0.146 4.446 4.340 -0.066 0.000 0.281 85 L C 1.236 178.063 176.870 -0.072 0.000 1.085 85 L CA 0.504 55.316 54.840 -0.048 0.000 0.813 85 L CB 0.528 42.564 42.059 -0.038 0.000 1.157 85 L HN 0.768 nan 8.230 nan 0.000 0.436 86 E N 2.970 123.108 120.200 -0.103 0.000 2.075 86 E HA 0.039 4.350 4.350 -0.066 0.000 0.190 86 E C 0.166 176.681 176.600 -0.141 0.000 0.969 86 E CA 0.655 56.989 56.400 -0.110 0.000 0.815 86 E CB 0.498 30.126 29.700 -0.120 0.000 0.776 86 E HN 0.491 nan 8.360 nan 0.000 0.457 87 K N 0.367 120.656 120.400 -0.185 0.000 2.557 87 K HA 0.342 4.622 4.320 -0.066 0.000 0.257 87 K C -1.540 174.858 176.600 -0.336 0.000 0.933 87 K CA -0.549 55.550 56.287 -0.315 0.000 0.820 87 K CB 1.577 33.792 32.500 -0.474 0.000 1.330 87 K HN 0.035 nan 8.250 nan 0.000 0.432 88 I N 3.727 124.081 120.570 -0.360 0.000 2.385 88 I HA 0.285 4.415 4.170 -0.066 0.000 0.294 88 I C -1.016 174.855 176.117 -0.411 0.000 0.988 88 I CA -0.692 60.475 61.300 -0.221 0.000 1.265 88 I CB 0.717 38.660 38.000 -0.094 0.000 1.388 88 I HN 0.474 nan 8.210 nan 0.000 0.480 89 Y N 6.322 126.718 120.300 0.161 0.000 2.332 89 Y HA 0.547 5.057 4.550 -0.066 0.000 0.326 89 Y C -0.123 176.014 175.900 0.396 0.000 0.978 89 Y CA -0.617 57.628 58.100 0.241 0.000 1.205 89 Y CB 1.138 39.736 38.460 0.230 0.000 1.131 89 Y HN 0.309 nan 8.280 nan 0.000 0.462 90 I N 2.941 123.761 120.570 0.417 0.000 2.460 90 I HA 0.199 4.329 4.170 -0.066 0.000 0.298 90 I C 0.334 176.575 176.117 0.207 0.000 0.989 90 I CA -1.048 60.417 61.300 0.276 0.000 1.173 90 I CB 1.007 39.102 38.000 0.160 0.000 1.338 90 I HN 0.604 nan 8.210 nan 0.000 0.456 91 H N 7.882 126.749 119.070 -0.337 0.000 3.125 91 H HA -0.002 4.514 4.556 -0.066 0.000 0.310 91 H C -1.556 173.686 175.328 -0.143 0.000 0.980 91 H CA -0.616 55.002 56.048 -0.716 0.000 1.422 91 H CB 1.158 30.398 29.762 -0.871 0.000 1.432 91 H HN 0.361 nan 8.280 nan 0.000 0.577 92 P HA -0.089 nan 4.420 nan 0.000 0.222 92 P C 0.483 177.868 177.300 0.142 0.000 1.147 92 P CA 1.139 64.293 63.100 0.090 0.000 0.790 92 P CB 0.269 32.008 31.700 0.064 0.000 0.780 93 R N -1.346 119.286 120.500 0.220 0.000 2.552 93 R HA 0.120 4.421 4.340 -0.066 0.000 0.314 93 R C 0.226 176.600 176.300 0.123 0.000 1.041 93 R CA -0.703 55.489 56.100 0.154 0.000 1.076 93 R CB -0.507 29.871 30.300 0.130 0.000 1.290 93 R HN 0.128 nan 8.270 nan 0.000 0.563 94 Y N 2.421 122.753 120.300 0.054 0.000 2.745 94 Y HA -0.074 4.437 4.550 -0.065 0.000 0.335 94 Y C 0.069 175.974 175.900 0.007 0.000 1.212 94 Y CA -0.555 57.551 58.100 0.011 0.000 1.535 94 Y CB 0.015 38.530 38.460 0.091 0.000 1.220 94 Y HN -0.077 nan 8.280 nan 0.000 0.531 95 N N 8.660 127.181 118.700 -0.298 0.000 3.083 95 N HA 0.024 4.725 4.740 -0.066 0.000 0.260 95 N C -0.339 174.825 175.510 -0.576 0.000 1.163 95 N CA -0.579 52.190 53.050 -0.469 0.000 1.060 95 N CB -0.300 38.016 38.487 -0.285 0.000 1.345 95 N HN 0.793 nan 8.380 nan 0.000 0.515 96 W N 3.013 123.838 121.300 -0.792 0.000 2.423 96 W HA 0.184 4.805 4.660 -0.065 0.000 0.447 96 W C 0.866 177.193 176.519 -0.320 0.000 0.711 96 W CA -0.616 56.358 57.345 -0.619 0.000 2.283 96 W CB -0.741 28.329 29.460 -0.649 0.000 0.914 96 W HN 0.469 nan 8.180 nan 0.000 0.641 97 E N 2.969 122.981 120.200 -0.314 0.000 2.330 97 E HA -0.367 3.944 4.350 -0.066 0.000 0.239 97 E C 1.056 177.485 176.600 -0.287 0.000 1.097 97 E CA 3.069 59.313 56.400 -0.260 0.000 1.031 97 E CB -0.141 29.414 29.700 -0.242 0.000 0.885 97 E HN 0.506 nan 8.360 nan 0.000 0.479 98 N N -1.608 116.910 118.700 -0.302 0.000 2.142 98 N HA 0.047 4.747 4.740 -0.066 0.000 0.233 98 N C 0.266 175.541 175.510 -0.391 0.000 1.335 98 N CA 0.330 53.138 53.050 -0.405 0.000 0.837 98 N CB -0.156 38.144 38.487 -0.313 0.000 1.238 98 N HN 0.298 nan 8.380 nan 0.000 0.501 99 L N -0.213 120.874 121.223 -0.228 0.000 4.040 99 L HA -0.225 4.076 4.340 -0.066 0.000 0.410 99 L C -0.544 176.378 176.870 0.088 0.000 1.187 99 L CA 0.706 55.544 54.840 -0.002 0.000 0.956 99 L CB -1.759 40.293 42.059 -0.013 0.000 2.022 99 L HN 0.223 nan 8.230 nan 0.000 0.897 100 D N 1.752 122.147 120.400 -0.010 0.000 2.488 100 D HA 0.121 4.721 4.640 -0.066 0.000 0.238 100 D C 0.882 177.205 176.300 0.038 0.000 1.138 100 D CA 0.540 54.547 54.000 0.013 0.000 0.873 100 D CB 0.417 41.184 40.800 -0.055 0.000 1.183 100 D HN 0.215 nan 8.370 nan 0.000 0.458 101 R N 1.664 122.149 120.500 -0.026 0.000 3.267 101 R HA -0.209 4.091 4.340 -0.066 0.000 0.254 101 R C -0.782 175.489 176.300 -0.049 0.000 0.993 101 R CA 0.381 56.367 56.100 -0.191 0.000 0.670 101 R CB -1.767 28.212 30.300 -0.535 0.000 1.125 101 R HN 0.418 nan 8.270 nan 0.000 0.434 102 D N 1.523 121.960 120.400 0.062 0.000 2.551 102 D HA 0.378 4.979 4.640 -0.066 0.000 0.223 102 D C -0.233 176.043 176.300 -0.040 0.000 1.144 102 D CA 0.004 54.030 54.000 0.043 0.000 1.025 102 D CB 0.137 41.071 40.800 0.223 0.000 1.085 102 D HN 0.418 nan 8.370 nan 0.000 0.506 103 I N 1.090 121.571 120.570 -0.149 0.000 2.752 103 I HA 0.669 4.800 4.170 -0.066 0.000 0.295 103 I C -1.796 174.302 176.117 -0.031 0.000 1.219 103 I CA -0.560 60.717 61.300 -0.038 0.000 1.030 103 I CB 1.738 39.755 38.000 0.028 0.000 1.259 103 I HN 0.269 nan 8.210 nan 0.000 0.423 104 A N 6.981 129.900 122.820 0.164 0.000 2.572 104 A HA 0.843 5.124 4.320 -0.066 0.000 0.295 104 A C -2.097 175.752 177.584 0.442 0.000 1.072 104 A CA -0.542 51.690 52.037 0.324 0.000 0.691 104 A CB 1.736 20.826 19.000 0.151 0.000 1.291 104 A HN 0.623 nan 8.150 nan 0.000 0.404 105 L N 0.912 122.467 121.223 0.552 0.000 2.342 105 L HA 0.711 5.011 4.340 -0.066 0.000 0.271 105 L C -0.507 176.673 176.870 0.515 0.000 1.008 105 L CA -0.357 54.787 54.840 0.506 0.000 0.818 105 L CB 2.073 44.386 42.059 0.424 0.000 1.296 105 L HN 0.759 nan 8.230 nan 0.000 0.427 106 M N 2.967 122.838 119.600 0.452 0.000 2.259 106 M HA 0.399 4.840 4.480 -0.066 0.000 0.304 106 M C -0.796 175.579 176.300 0.124 0.000 1.019 106 M CA -0.458 54.994 55.300 0.254 0.000 0.922 106 M CB 2.287 34.973 32.600 0.143 0.000 1.600 106 M HN 0.339 nan 8.290 nan 0.000 0.433 107 K N 3.795 124.095 120.400 -0.167 0.000 2.201 107 K HA 0.587 4.868 4.320 -0.066 0.000 0.278 107 K C -1.112 175.285 176.600 -0.339 0.000 1.027 107 K CA -0.449 55.429 56.287 -0.680 0.000 0.909 107 K CB 0.955 32.884 32.500 -0.953 0.000 1.062 107 K HN 0.710 nan 8.250 nan 0.000 0.465 108 L N 4.455 125.490 121.223 -0.315 0.000 2.418 108 L HA 0.172 4.473 4.340 -0.066 0.000 0.265 108 L C 1.519 178.298 176.870 -0.152 0.000 1.143 108 L CA -0.324 54.419 54.840 -0.161 0.000 0.809 108 L CB 0.879 42.882 42.059 -0.094 0.000 1.124 108 L HN 0.729 nan 8.230 nan 0.000 0.456 109 K N 0.934 121.278 120.400 -0.093 0.000 2.097 109 K HA 0.005 4.286 4.320 -0.066 0.000 0.205 109 K C 0.255 176.816 176.600 -0.065 0.000 1.050 109 K CA 1.259 57.501 56.287 -0.075 0.000 0.938 109 K CB 0.199 32.669 32.500 -0.050 0.000 0.718 109 K HN 0.467 nan 8.250 nan 0.000 0.442 110 K N 0.396 120.763 120.400 -0.056 0.000 2.435 110 K HA 0.307 4.587 4.320 -0.066 0.000 0.251 110 K C -2.785 173.786 176.600 -0.049 0.000 0.954 110 K CA -2.267 53.992 56.287 -0.047 0.000 0.820 110 K CB 2.158 34.639 32.500 -0.031 0.000 1.292 110 K HN -0.213 nan 8.250 nan 0.000 0.436 111 P HA -0.019 nan 4.420 nan 0.000 0.268 111 P C -0.599 176.674 177.300 -0.044 0.000 1.205 111 P CA -0.324 62.741 63.100 -0.057 0.000 0.771 111 P CB 0.668 32.318 31.700 -0.084 0.000 0.858 112 V N 2.632 122.539 119.914 -0.013 0.000 2.567 112 V HA 0.570 4.650 4.120 -0.066 0.000 0.289 112 V C -0.041 176.033 176.094 -0.033 0.000 1.049 112 V CA -0.746 61.573 62.300 0.032 0.000 0.969 112 V CB 1.008 32.905 31.823 0.124 0.000 0.995 112 V HN 0.725 nan 8.190 nan 0.000 0.471 113 A N 6.494 129.315 122.820 0.003 0.000 2.366 113 A HA 0.642 4.923 4.320 -0.066 0.000 0.272 113 A C -0.440 177.238 177.584 0.157 0.000 1.135 113 A CA -0.333 51.686 52.037 -0.029 0.000 0.804 113 A CB -0.080 18.923 19.000 0.005 0.000 1.064 113 A HN 0.672 nan 8.150 nan 0.000 0.499 114 F N 1.600 121.580 119.950 0.051 0.000 2.406 114 F HA 0.554 5.040 4.527 -0.068 0.000 0.327 114 F C 1.273 177.115 175.800 0.071 0.000 1.153 114 F CA -0.190 57.853 58.000 0.071 0.000 1.218 114 F CB 1.043 40.087 39.000 0.073 0.000 1.215 114 F HN 0.770 nan 8.300 nan 0.000 0.570 115 S N -0.532 115.333 115.700 0.275 0.000 2.727 115 S HA 0.320 4.751 4.470 -0.066 0.000 0.278 115 S C 0.019 174.591 174.600 -0.046 0.000 1.186 115 S CA -0.765 57.502 58.200 0.112 0.000 0.836 115 S CB 1.223 64.510 63.200 0.144 0.000 1.186 115 S HN 0.335 nan 8.310 nan 0.000 0.499 116 D N 0.010 120.232 120.400 -0.297 0.000 2.218 116 D HA 0.022 4.622 4.640 -0.066 0.000 0.204 116 D C 0.768 176.684 176.300 -0.641 0.000 0.976 116 D CA 1.603 55.256 54.000 -0.579 0.000 0.853 116 D CB -0.292 39.959 40.800 -0.916 0.000 0.939 116 D HN 0.610 nan 8.370 nan 0.000 0.481 117 Y N -0.722 119.560 120.300 -0.029 0.000 2.444 117 Y HA 0.368 4.898 4.550 -0.035 0.000 0.249 117 Y C 0.657 176.535 175.900 -0.037 0.000 1.134 117 Y CA -0.207 57.859 58.100 -0.057 0.000 1.261 117 Y CB 0.741 39.179 38.460 -0.037 0.000 1.143 117 Y HN -0.191 nan 8.280 nan 0.000 0.523 118 I N 0.400 121.039 120.570 0.114 0.000 2.468 118 I HA 0.350 4.481 4.170 -0.066 0.000 0.284 118 I C -1.305 174.852 176.117 0.066 0.000 1.038 118 I CA -0.505 60.871 61.300 0.127 0.000 1.083 118 I CB 1.612 39.741 38.000 0.215 0.000 1.223 118 I HN 0.047 nan 8.210 nan 0.000 0.443 119 H N 7.021 125.982 119.070 -0.182 0.000 3.123 119 H HA 0.388 4.904 4.556 -0.067 0.000 0.346 119 H C -2.955 172.295 175.328 -0.130 0.000 1.138 119 H CA -0.914 54.907 56.048 -0.378 0.000 1.273 119 H CB 3.120 32.762 29.762 -0.200 0.000 1.926 119 H HN 0.206 nan 8.280 nan 0.000 0.524 120 P HA 0.133 nan 4.420 nan 0.000 0.282 120 P C -0.557 176.778 177.300 0.059 0.000 1.249 120 P CA -0.372 62.654 63.100 -0.123 0.000 0.806 120 P CB 1.858 33.402 31.700 -0.259 0.000 0.984 121 V N 3.380 123.242 119.914 -0.087 0.000 2.953 121 V HA 0.170 4.251 4.120 -0.066 0.000 0.304 121 V C 0.071 175.962 176.094 -0.338 0.000 1.073 121 V CA -0.232 61.706 62.300 -0.603 0.000 1.064 121 V CB 0.867 31.999 31.823 -1.152 0.000 1.047 121 V HN 0.696 nan 8.190 nan 0.000 0.478 122 C N 5.492 124.541 119.300 -0.419 0.000 2.443 122 C HA 0.505 4.925 4.460 -0.066 0.000 0.369 122 C C 0.163 175.108 174.990 -0.075 0.000 1.241 122 C CA -0.820 58.019 59.018 -0.298 0.000 2.413 122 C CB 0.066 27.392 27.740 -0.690 0.000 2.451 122 C HN 0.726 nan 8.230 nan 0.000 0.595 123 L N 3.942 125.217 121.223 0.087 0.000 2.325 123 L HA 0.453 4.753 4.340 -0.066 0.000 0.278 123 L C -1.952 175.132 176.870 0.357 0.000 1.023 123 L CA -1.437 53.527 54.840 0.207 0.000 0.811 123 L CB 1.309 43.458 42.059 0.150 0.000 1.249 123 L HN 0.454 nan 8.230 nan 0.000 0.431 124 P HA 0.135 nan 4.420 nan 0.000 0.274 124 P C -1.563 175.846 177.300 0.182 0.000 1.231 124 P CA -0.393 62.804 63.100 0.162 0.000 0.790 124 P CB 0.995 32.728 31.700 0.056 0.000 0.951 125 D N 0.110 120.493 120.400 -0.029 0.000 2.494 125 D HA 0.226 4.827 4.640 -0.066 0.000 0.259 125 D C 1.348 177.328 176.300 -0.533 0.000 1.109 125 D CA -0.911 53.071 54.000 -0.030 0.000 1.040 125 D CB 0.632 41.435 40.800 0.005 0.000 1.175 125 D HN 0.248 nan 8.370 nan 0.000 0.584 126 R N -0.500 119.606 120.500 -0.657 0.000 2.103 126 R HA -0.227 4.074 4.340 -0.066 0.000 0.242 126 R C 1.312 177.255 176.300 -0.595 0.000 1.142 126 R CA 1.829 57.314 56.100 -1.025 0.000 0.960 126 R CB -0.073 30.011 30.300 -0.359 0.000 0.858 126 R HN 0.472 nan 8.270 nan 0.000 0.439 127 E N -0.001 119.987 120.200 -0.354 0.000 2.107 127 E HA -0.065 4.245 4.350 -0.066 0.000 0.191 127 E C 0.485 176.913 176.600 -0.287 0.000 0.982 127 E CA 1.429 57.676 56.400 -0.256 0.000 0.809 127 E CB -0.176 29.422 29.700 -0.170 0.000 0.756 127 E HN 0.459 nan 8.360 nan 0.000 0.459 128 T N -0.799 113.543 114.554 -0.353 0.000 2.834 128 T HA 0.329 4.639 4.350 -0.066 0.000 0.298 128 T C 0.892 175.380 174.700 -0.354 0.000 0.966 128 T CA -0.095 61.767 62.100 -0.396 0.000 1.141 128 T CB 0.658 69.130 68.868 -0.660 0.000 0.905 128 T HN 0.232 nan 8.240 nan 0.000 0.535 129 L N -0.262 120.863 121.223 -0.162 0.000 2.462 129 L HA -0.127 4.173 4.340 -0.066 0.000 0.463 129 L C 0.412 177.141 176.870 -0.234 0.000 0.716 129 L CA 0.124 54.918 54.840 -0.076 0.000 2.997 129 L CB -1.191 40.839 42.059 -0.049 0.000 0.811 129 L HN 0.503 nan 8.230 nan 0.000 0.710 130 L N 2.977 124.012 121.223 -0.314 0.000 2.423 130 L HA 0.325 4.625 4.340 -0.066 0.000 0.249 130 L C 0.372 177.001 176.870 -0.401 0.000 1.276 130 L CA 1.252 55.853 54.840 -0.398 0.000 1.199 130 L CB -0.085 41.706 42.059 -0.447 0.000 1.407 130 L HN 0.138 nan 8.230 nan 0.000 0.410 131 Q N 1.282 120.784 119.800 -0.496 0.000 2.353 131 Q HA 0.648 4.948 4.340 -0.066 0.000 0.268 131 Q C -0.148 175.645 176.000 -0.346 0.000 1.045 131 Q CA -0.891 54.584 55.803 -0.546 0.000 0.811 131 Q CB 2.274 30.347 28.738 -1.109 0.000 1.305 131 Q HN 0.526 nan 8.270 nan 0.000 0.447 132 A N 0.962 123.653 122.820 -0.216 0.000 2.567 132 A HA 0.386 4.666 4.320 -0.066 0.000 0.240 132 A C 1.231 178.800 177.584 -0.025 0.000 1.053 132 A CA 1.257 53.226 52.037 -0.114 0.000 0.755 132 A CB -0.569 18.376 19.000 -0.091 0.000 0.978 132 A HN 1.069 nan 8.150 nan 0.000 0.507 133 G N 0.773 109.587 108.800 0.023 0.000 2.268 133 G HA2 -0.247 3.674 3.960 -0.066 0.000 0.240 133 G HA3 -0.247 3.674 3.960 -0.066 0.000 0.240 133 G C 0.150 175.162 174.900 0.188 0.000 1.010 133 G CA 0.425 45.582 45.100 0.095 0.000 0.618 133 G HN 0.814 nan 8.290 nan 0.000 0.516 134 Y N 2.009 122.279 120.300 -0.051 0.000 2.511 134 Y HA 0.487 4.997 4.550 -0.066 0.000 0.332 134 Y C 1.232 177.115 175.900 -0.028 0.000 1.177 134 Y CA -0.367 57.704 58.100 -0.048 0.000 1.422 134 Y CB 0.562 38.980 38.460 -0.070 0.000 1.271 134 Y HN 0.138 nan 8.280 nan 0.000 0.550 135 K N 1.886 122.329 120.400 0.072 0.000 2.143 135 K HA 0.607 4.888 4.320 -0.066 0.000 0.272 135 K C 0.374 176.962 176.600 -0.020 0.000 1.001 135 K CA -0.472 55.830 56.287 0.026 0.000 0.915 135 K CB 1.305 33.798 32.500 -0.012 0.000 1.047 135 K HN 0.865 nan 8.250 nan 0.000 0.458 136 G N 1.167 109.883 108.800 -0.140 0.000 2.932 136 G HA2 0.528 4.449 3.960 -0.066 0.000 0.283 136 G HA3 0.528 4.449 3.960 -0.066 0.000 0.283 136 G C -1.317 173.214 174.900 -0.615 0.000 1.336 136 G CA -0.620 44.092 45.100 -0.647 0.000 1.056 136 G HN 0.527 nan 8.290 nan 0.000 0.522 137 R N -0.635 119.476 120.500 -0.649 0.000 2.513 137 R HA 0.597 4.897 4.340 -0.066 0.000 0.301 137 R C -1.644 174.493 176.300 -0.272 0.000 0.968 137 R CA -0.419 55.509 56.100 -0.287 0.000 0.872 137 R CB 2.051 32.318 30.300 -0.055 0.000 1.177 137 R HN 0.333 nan 8.270 nan 0.000 0.444 138 V N 3.157 123.008 119.914 -0.105 0.000 2.555 138 V HA 0.565 4.645 4.120 -0.066 0.000 0.302 138 V C -0.286 175.812 176.094 0.007 0.000 1.038 138 V CA -0.657 61.664 62.300 0.035 0.000 0.887 138 V CB 1.925 33.861 31.823 0.189 0.000 0.991 138 V HN 0.988 nan 8.190 nan 0.000 0.434 139 T N 0.462 115.013 114.554 -0.005 0.000 2.900 139 T HA 0.952 5.263 4.350 -0.066 0.000 0.295 139 T C -0.187 174.420 174.700 -0.155 0.000 1.044 139 T CA -0.327 61.705 62.100 -0.114 0.000 0.995 139 T CB 2.105 70.868 68.868 -0.175 0.000 1.072 139 T HN 1.411 nan 8.240 nan 0.000 0.473 140 G N -0.059 108.568 108.800 -0.289 0.000 2.356 140 G HA2 0.418 4.338 3.960 -0.066 0.000 0.294 140 G HA3 0.418 4.338 3.960 -0.066 0.000 0.294 140 G C -1.335 173.368 174.900 -0.330 0.000 1.423 140 G CA -0.847 44.077 45.100 -0.293 0.000 0.806 140 G HN 0.652 nan 8.290 nan 0.000 0.527 141 W N 1.125 122.449 121.300 0.040 0.000 3.102 141 W HA 0.384 5.009 4.660 -0.058 0.000 0.401 141 W C 1.093 177.635 176.519 0.038 0.000 1.070 141 W CA -0.203 57.156 57.345 0.024 0.000 1.921 141 W CB 0.752 30.225 29.460 0.021 0.000 1.118 141 W HN 0.805 nan 8.180 nan 0.000 0.647 142 G N 1.513 110.433 108.800 0.199 0.000 2.683 142 G HA2 -0.009 3.911 3.960 -0.066 0.000 0.260 142 G HA3 -0.009 3.911 3.960 -0.066 0.000 0.260 142 G C 0.333 175.302 174.900 0.115 0.000 1.238 142 G CA -0.438 44.752 45.100 0.151 0.000 0.934 142 G HN -0.085 nan 8.290 nan 0.000 0.534 143 N N -0.702 118.055 118.700 0.095 0.000 2.395 143 N HA -0.012 4.688 4.740 -0.066 0.000 0.246 143 N C 1.367 176.915 175.510 0.063 0.000 1.246 143 N CA -0.115 52.980 53.050 0.074 0.000 0.879 143 N CB 1.056 39.581 38.487 0.064 0.000 1.098 143 N HN 0.336 nan 8.380 nan 0.000 0.444 144 L N 0.387 121.642 121.223 0.054 0.000 2.492 144 L HA 0.095 4.396 4.340 -0.066 0.000 0.223 144 L C 0.548 177.442 176.870 0.040 0.000 1.132 144 L CA 0.940 55.807 54.840 0.044 0.000 0.850 144 L CB -0.036 42.046 42.059 0.039 0.000 0.966 144 L HN 0.385 nan 8.230 nan 0.000 0.454 145 K N -1.182 119.242 120.400 0.040 0.000 2.551 145 K HA 0.113 4.393 4.320 -0.066 0.000 0.269 145 K C 0.218 176.839 176.600 0.036 0.000 0.949 145 K CA -0.508 55.799 56.287 0.035 0.000 0.849 145 K CB 2.443 34.961 32.500 0.029 0.000 1.411 145 K HN -0.244 nan 8.250 nan 0.000 0.432 146 E N 0.419 120.638 120.200 0.033 0.000 2.077 146 E HA -0.086 4.225 4.350 -0.066 0.000 0.193 146 E C -0.111 176.507 176.600 0.031 0.000 0.989 146 E CA 1.451 57.871 56.400 0.033 0.000 0.800 146 E CB 0.375 30.093 29.700 0.029 0.000 0.746 146 E HN 0.519 nan 8.360 nan 0.000 0.452 151 Q N 1.410 121.237 119.800 0.046 0.000 2.309 151 Q HA 0.541 4.842 4.340 -0.066 0.000 0.264 151 Q C -2.546 173.491 176.000 0.062 0.000 1.008 151 Q CA -1.728 54.111 55.803 0.061 0.000 0.853 151 Q CB 2.830 31.605 28.738 0.062 0.000 1.314 151 Q HN 0.349 nan 8.270 nan 0.000 0.448 152 P HA 0.042 nan 4.420 nan 0.000 0.281 152 P C 0.037 177.382 177.300 0.076 0.000 1.249 152 P CA -0.202 62.942 63.100 0.074 0.000 0.810 152 P CB 1.713 33.465 31.700 0.086 0.000 1.008 153 S N 1.252 116.977 115.700 0.043 0.000 2.395 153 S HA 0.032 4.463 4.470 -0.066 0.000 0.225 153 S C 0.882 175.490 174.600 0.014 0.000 1.027 153 S CA 0.986 59.200 58.200 0.023 0.000 0.965 153 S CB -0.476 62.730 63.200 0.009 0.000 0.812 153 S HN 0.471 nan 8.310 nan 0.000 0.482 154 V N -0.978 118.926 119.914 -0.016 0.000 3.141 154 V HA 0.681 4.761 4.120 -0.066 0.000 0.312 154 V C -0.280 175.774 176.094 -0.067 0.000 1.157 154 V CA -1.478 60.745 62.300 -0.130 0.000 1.041 154 V CB 1.059 32.541 31.823 -0.569 0.000 1.071 154 V HN 0.262 nan 8.190 nan 0.000 0.441 155 L N 2.635 123.762 121.223 -0.160 0.000 2.615 155 L HA 0.192 4.493 4.340 -0.066 0.000 0.284 155 L C 0.269 176.957 176.870 -0.304 0.000 1.237 155 L CA 1.315 55.841 54.840 -0.523 0.000 0.905 155 L CB -0.161 41.561 42.059 -0.562 0.000 1.149 155 L HN 0.843 nan 8.230 nan 0.000 0.499 156 Q N 3.685 123.302 119.800 -0.305 0.000 2.257 156 Q HA 0.622 4.922 4.340 -0.066 0.000 0.262 156 Q C -1.083 174.826 176.000 -0.151 0.000 0.997 156 Q CA -0.553 55.158 55.803 -0.155 0.000 0.873 156 Q CB 2.318 31.005 28.738 -0.084 0.000 1.312 156 Q HN 0.555 nan 8.270 nan 0.000 0.450 157 V N 1.129 120.994 119.914 -0.082 0.000 2.888 157 V HA 0.732 4.812 4.120 -0.066 0.000 0.309 157 V C -1.592 174.492 176.094 -0.017 0.000 1.114 157 V CA -0.652 61.609 62.300 -0.066 0.000 0.940 157 V CB 2.315 34.093 31.823 -0.076 0.000 1.021 157 V HN 0.522 nan 8.190 nan 0.000 0.426 158 V N 6.274 126.188 119.914 0.000 0.000 2.851 158 V HA 0.659 4.740 4.120 -0.066 0.000 0.307 158 V C -1.206 174.904 176.094 0.026 0.000 1.129 158 V CA -0.650 61.672 62.300 0.037 0.000 0.932 158 V CB 2.611 34.476 31.823 0.070 0.000 1.024 158 V HN 0.984 nan 8.190 nan 0.000 0.426 159 N N 5.800 124.530 118.700 0.049 0.000 2.430 159 N HA 0.747 5.447 4.740 -0.066 0.000 0.292 159 N C -1.180 174.341 175.510 0.018 0.000 1.051 159 N CA -0.175 52.885 53.050 0.017 0.000 0.917 159 N CB 1.864 40.377 38.487 0.043 0.000 1.164 159 N HN 0.609 nan 8.380 nan 0.000 0.484 160 L N 2.373 123.563 121.223 -0.055 0.000 2.455 160 L HA 0.526 4.827 4.340 -0.066 0.000 0.264 160 L C -2.472 174.336 176.870 -0.104 0.000 0.968 160 L CA -1.853 52.897 54.840 -0.149 0.000 0.827 160 L CB 3.198 45.254 42.059 -0.005 0.000 1.317 160 L HN 0.276 nan 8.230 nan 0.000 0.407 161 P HA 0.280 nan 4.420 nan 0.000 0.284 161 P C -0.439 176.843 177.300 -0.029 0.000 1.253 161 P CA -0.284 62.754 63.100 -0.103 0.000 0.800 161 P CB 1.192 32.792 31.700 -0.167 0.000 0.961 162 I N 2.039 122.625 120.570 0.025 0.000 2.692 162 I HA 0.057 4.187 4.170 -0.066 0.000 0.284 162 I C 0.646 176.706 176.117 -0.095 0.000 1.159 162 I CA 0.064 61.340 61.300 -0.040 0.000 1.423 162 I CB 0.487 38.418 38.000 -0.114 0.000 1.380 162 I HN 0.063 nan 8.210 nan 0.000 0.580 163 V N 5.244 125.065 119.914 -0.154 0.000 2.667 163 V HA 0.206 4.287 4.120 -0.066 0.000 0.308 163 V C -0.181 175.795 176.094 -0.198 0.000 1.048 163 V CA -0.889 61.269 62.300 -0.237 0.000 0.928 163 V CB 1.837 33.363 31.823 -0.495 0.000 1.004 163 V HN 0.642 nan 8.190 nan 0.000 0.444 164 E N 2.010 122.110 120.200 -0.165 0.000 2.452 164 E HA 0.043 4.354 4.350 -0.066 0.000 0.261 164 E C 1.077 177.615 176.600 -0.103 0.000 0.987 164 E CA 0.229 56.561 56.400 -0.113 0.000 0.926 164 E CB 0.310 29.960 29.700 -0.083 0.000 0.934 164 E HN 0.503 nan 8.360 nan 0.000 0.452 165 R N 4.296 124.764 120.500 -0.053 0.000 2.096 165 R HA -0.146 4.155 4.340 -0.066 0.000 0.240 165 R C -0.840 175.463 176.300 0.005 0.000 1.139 165 R CA 1.615 57.711 56.100 -0.006 0.000 0.952 165 R CB -0.865 29.451 30.300 0.026 0.000 0.854 165 R HN 0.465 nan 8.270 nan 0.000 0.436 166 P HA -0.150 nan 4.420 nan 0.000 0.216 166 P C 1.236 178.540 177.300 0.006 0.000 1.153 166 P CA 1.176 64.282 63.100 0.011 0.000 0.858 166 P CB 0.039 31.741 31.700 0.003 0.000 0.789 167 V N -0.788 119.102 119.914 -0.042 0.000 2.358 167 V HA -0.260 3.820 4.120 -0.066 0.000 0.246 167 V C 2.551 178.597 176.094 -0.080 0.000 1.047 167 V CA 1.841 64.100 62.300 -0.069 0.000 1.035 167 V CB -1.502 30.227 31.823 -0.157 0.000 0.658 167 V HN 0.205 nan 8.190 nan 0.000 0.452 168 c N -0.197 118.325 118.600 -0.129 0.000 2.393 168 c HA -0.228 4.302 4.570 -0.066 0.000 0.276 168 c C 2.785 177.025 174.090 0.252 0.000 1.215 168 c CA 1.594 57.921 56.329 -0.004 0.000 1.743 168 c CB -0.950 41.538 42.510 -0.037 0.000 2.044 168 c HN 0.562 nan 8.230 nan 0.000 0.464 169 K N 0.502 121.008 120.400 0.176 0.000 2.063 169 K HA -0.172 4.109 4.320 -0.066 0.000 0.208 169 K C 1.309 178.001 176.600 0.154 0.000 1.048 169 K CA 1.777 58.169 56.287 0.175 0.000 0.928 169 K CB -0.231 32.337 32.500 0.114 0.000 0.713 169 K HN 0.399 nan 8.250 nan 0.000 0.442 170 D N -0.337 120.137 120.400 0.123 0.000 2.371 170 D HA -0.070 4.530 4.640 -0.066 0.000 0.221 170 D C 1.538 177.926 176.300 0.148 0.000 0.986 170 D CA 0.769 54.836 54.000 0.112 0.000 0.899 170 D CB 0.202 41.052 40.800 0.083 0.000 0.902 170 D HN 0.267 nan 8.370 nan 0.000 0.530 171 S N -1.645 114.184 115.700 0.214 0.000 2.558 171 S HA 0.059 4.489 4.470 -0.066 0.000 0.217 171 S C 0.883 175.625 174.600 0.236 0.000 0.975 171 S CA -0.076 58.282 58.200 0.264 0.000 0.912 171 S CB 0.538 63.998 63.200 0.433 0.000 0.776 171 S HN 0.061 nan 8.310 nan 0.000 0.526 172 T N 0.043 114.724 114.554 0.213 0.000 2.868 172 T HA 0.491 4.801 4.350 -0.066 0.000 0.306 172 T C -0.177 174.589 174.700 0.109 0.000 1.224 172 T CA -0.808 61.402 62.100 0.184 0.000 1.012 172 T CB 1.612 70.634 68.868 0.257 0.000 1.221 172 T HN 0.163 nan 8.240 nan 0.000 0.499 173 R N 1.635 122.173 120.500 0.063 0.000 2.300 173 R HA 0.300 4.600 4.340 -0.066 0.000 0.199 173 R C 0.753 177.038 176.300 -0.026 0.000 0.920 173 R CA -0.149 55.962 56.100 0.018 0.000 1.046 173 R CB 0.105 30.407 30.300 0.003 0.000 0.984 173 R HN 0.466 nan 8.270 nan 0.000 0.493 174 I N 2.121 122.658 120.570 -0.055 0.000 2.752 174 I HA -0.047 4.083 4.170 -0.066 0.000 0.287 174 I C 0.872 176.935 176.117 -0.091 0.000 1.188 174 I CA 0.157 61.359 61.300 -0.164 0.000 1.427 174 I CB 0.207 37.963 38.000 -0.406 0.000 1.365 174 I HN 0.075 nan 8.210 nan 0.000 0.585 175 R N 6.789 127.220 120.500 -0.115 0.000 2.288 175 R HA 0.275 4.575 4.340 -0.066 0.000 0.330 175 R C -0.171 176.109 176.300 -0.033 0.000 1.069 175 R CA -0.364 55.700 56.100 -0.060 0.000 0.941 175 R CB 0.064 30.322 30.300 -0.071 0.000 0.998 175 R HN 0.622 nan 8.270 nan 0.000 0.452 176 I N 1.464 122.059 120.570 0.041 0.000 2.612 176 I HA 0.453 4.583 4.170 -0.066 0.000 0.295 176 I C -0.021 176.155 176.117 0.098 0.000 1.011 176 I CA -0.468 60.901 61.300 0.115 0.000 1.326 176 I CB 1.831 39.963 38.000 0.219 0.000 1.427 176 I HN 0.582 nan 8.210 nan 0.000 0.537 177 T N -0.172 114.455 114.554 0.121 0.000 2.907 177 T HA 0.363 4.673 4.350 -0.066 0.000 0.290 177 T C 0.362 175.131 174.700 0.115 0.000 1.066 177 T CA -0.654 61.496 62.100 0.084 0.000 1.012 177 T CB 1.585 70.480 68.868 0.044 0.000 1.184 177 T HN 0.612 nan 8.240 nan 0.000 0.522 178 D N 0.454 120.898 120.400 0.073 0.000 2.350 178 D HA -0.021 4.580 4.640 -0.066 0.000 0.216 178 D C 1.016 177.355 176.300 0.065 0.000 0.968 178 D CA 0.562 54.603 54.000 0.069 0.000 0.894 178 D CB -0.086 40.720 40.800 0.011 0.000 0.909 178 D HN 0.444 nan 8.370 nan 0.000 0.520 179 N N 0.036 118.781 118.700 0.074 0.000 2.383 179 N HA 0.061 4.762 4.740 -0.066 0.000 0.192 179 N C 0.196 175.845 175.510 0.230 0.000 1.141 179 N CA 0.253 53.360 53.050 0.096 0.000 0.851 179 N CB 0.460 38.959 38.487 0.020 0.000 0.976 179 N HN 0.312 nan 8.380 nan 0.000 0.465 180 M N 0.068 119.838 119.600 0.283 0.000 2.518 180 M HA 0.476 4.917 4.480 -0.066 0.000 0.300 180 M C -0.996 175.516 176.300 0.353 0.000 1.175 180 M CA -1.099 54.377 55.300 0.294 0.000 0.890 180 M CB 2.405 35.214 32.600 0.348 0.000 1.710 180 M HN -0.095 nan 8.290 nan 0.000 0.453 181 F N 0.106 120.129 119.950 0.122 0.000 2.620 181 F HA 0.944 5.431 4.527 -0.066 0.000 0.320 181 F C -0.782 174.889 175.800 -0.215 0.000 1.069 181 F CA -1.343 56.629 58.000 -0.047 0.000 0.953 181 F CB 0.985 39.880 39.000 -0.175 0.000 1.322 181 F HN 0.866 nan 8.300 nan 0.000 0.479 182 c N 1.575 120.018 118.600 -0.262 0.000 2.667 182 c HA 1.016 5.546 4.570 -0.066 0.000 0.323 182 c C -0.560 173.396 174.090 -0.223 0.000 1.214 182 c CA -0.145 55.819 56.329 -0.609 0.000 1.721 182 c CB 0.703 42.420 42.510 -1.320 0.000 2.275 182 c HN 1.489 nan 8.230 nan 0.000 0.491 183 A N 1.687 124.440 122.820 -0.112 0.000 2.488 183 A HA 0.720 5.001 4.320 -0.066 0.000 0.298 183 A C -1.493 176.175 177.584 0.141 0.000 1.044 183 A CA -0.424 51.617 52.037 0.007 0.000 0.693 183 A CB 0.614 19.598 19.000 -0.027 0.000 1.272 183 A HN 0.891 nan 8.150 nan 0.000 0.402 184 Y N 1.198 121.610 120.300 0.187 0.000 2.326 184 Y HA 0.256 4.766 4.550 -0.067 0.000 0.333 184 Y C 1.499 177.520 175.900 0.201 0.000 1.240 184 Y CA 0.231 58.432 58.100 0.168 0.000 1.365 184 Y CB 1.075 39.589 38.460 0.090 0.000 1.289 184 Y HN 0.731 nan 8.280 nan 0.000 0.548 185 K N 1.382 122.017 120.400 0.393 0.000 2.459 185 K HA 0.027 4.307 4.320 -0.066 0.000 0.193 185 K C 0.026 176.725 176.600 0.166 0.000 1.030 185 K CA 0.069 56.532 56.287 0.293 0.000 1.026 185 K CB -0.035 32.625 32.500 0.268 0.000 0.809 185 K HN 0.579 nan 8.250 nan 0.000 0.504 186 K N 1.326 121.509 120.400 -0.361 0.000 2.315 186 K HA -0.260 4.021 4.320 -0.066 0.000 0.278 186 K C -0.125 176.297 176.600 -0.296 0.000 1.367 186 K CA 1.147 57.142 56.287 -0.486 0.000 1.203 186 K CB -0.177 31.719 32.500 -1.007 0.000 0.726 186 K HN 0.226 nan 8.250 nan 0.000 0.477 187 R N -0.528 119.921 120.500 -0.084 0.000 2.950 187 R HA 0.764 5.065 4.340 -0.066 0.000 0.253 187 R C -0.275 176.153 176.300 0.212 0.000 1.168 187 R CA -0.650 55.511 56.100 0.102 0.000 1.014 187 R CB 2.230 32.554 30.300 0.041 0.000 1.228 187 R HN 0.890 nan 8.270 nan 0.000 0.487 188 G N 0.853 109.754 108.800 0.170 0.000 2.351 188 G HA2 0.241 4.161 3.960 -0.066 0.000 0.472 188 G HA3 0.241 4.161 3.960 -0.066 0.000 0.472 188 G C -2.038 172.941 174.900 0.132 0.000 1.570 188 G CA -0.671 44.519 45.100 0.150 0.000 0.921 188 G HN 0.563 nan 8.290 nan 0.000 0.674 189 D N -0.537 119.927 120.400 0.108 0.000 2.710 189 D HA 0.750 5.350 4.640 -0.066 0.000 0.276 189 D C 0.334 176.698 176.300 0.106 0.000 1.267 189 D CA 0.611 54.675 54.000 0.107 0.000 0.772 189 D CB 1.681 42.520 40.800 0.065 0.000 1.299 189 D HN 1.181 nan 8.370 nan 0.000 0.421 190 A N 0.087 122.977 122.820 0.118 0.000 2.296 190 A HA 0.686 4.967 4.320 -0.066 0.000 0.264 190 A C 0.074 177.699 177.584 0.068 0.000 1.097 190 A CA -0.124 51.973 52.037 0.100 0.000 0.811 190 A CB 0.572 19.635 19.000 0.104 0.000 1.072 190 A HN 0.663 nan 8.150 nan 0.000 0.495 191 c N -0.884 117.760 118.600 0.074 0.000 3.316 191 c HA 0.527 5.058 4.570 -0.066 0.000 0.360 191 c C -0.112 174.029 174.090 0.086 0.000 1.560 191 c CA -0.526 55.844 56.329 0.069 0.000 1.229 191 c CB 0.836 43.384 42.510 0.062 0.000 1.823 191 c HN 1.040 nan 8.230 nan 0.000 0.440 192 E N 0.282 120.532 120.200 0.083 0.000 2.694 192 E HA 0.334 4.645 4.350 -0.066 0.000 0.250 192 E C 1.015 177.681 176.600 0.110 0.000 0.963 192 E CA 1.573 58.031 56.400 0.096 0.000 0.949 192 E CB -0.128 29.619 29.700 0.078 0.000 0.911 192 E HN 1.419 nan 8.360 nan 0.000 0.500 193 G N 4.521 113.399 108.800 0.131 0.000 2.238 193 G HA2 -0.215 3.706 3.960 -0.066 0.000 0.217 193 G HA3 -0.215 3.706 3.960 -0.066 0.000 0.217 193 G C 0.605 175.609 174.900 0.172 0.000 0.996 193 G CA 0.217 45.407 45.100 0.150 0.000 0.632 193 G HN 0.652 nan 8.290 nan 0.000 0.503 194 D N 0.962 121.453 120.400 0.151 0.000 2.346 194 D HA 0.208 4.808 4.640 -0.066 0.000 0.206 194 D C 1.338 177.732 176.300 0.157 0.000 1.001 194 D CA 0.639 54.725 54.000 0.144 0.000 0.871 194 D CB 0.129 40.999 40.800 0.117 0.000 0.943 194 D HN 0.312 nan 8.370 nan 0.000 0.518 195 S N -0.330 115.475 115.700 0.176 0.000 2.642 195 S HA 0.223 4.654 4.470 -0.066 0.000 0.308 195 S C 1.540 176.214 174.600 0.124 0.000 1.255 195 S CA 1.031 59.360 58.200 0.215 0.000 1.057 195 S CB 0.551 63.963 63.200 0.354 0.000 0.785 195 S HN 0.513 nan 8.310 nan 0.000 0.500 196 G N 2.521 111.387 108.800 0.111 0.000 2.217 196 G HA2 -0.193 3.727 3.960 -0.066 0.000 0.246 196 G HA3 -0.193 3.727 3.960 -0.066 0.000 0.246 196 G C 0.439 175.426 174.900 0.146 0.000 0.990 196 G CA 0.036 45.182 45.100 0.077 0.000 0.627 196 G HN 1.128 nan 8.290 nan 0.000 0.522 197 G N 0.642 109.544 108.800 0.170 0.000 2.616 197 G HA2 0.635 4.556 3.960 -0.066 0.000 0.268 197 G HA3 0.635 4.556 3.960 -0.066 0.000 0.268 197 G C -2.189 172.847 174.900 0.226 0.000 1.213 197 G CA -0.304 44.907 45.100 0.185 0.000 0.926 197 G HN 0.370 nan 8.290 nan 0.000 0.523 198 P HA 0.342 nan 4.420 nan 0.000 0.287 198 P C -1.505 175.963 177.300 0.280 0.000 1.270 198 P CA -0.697 62.555 63.100 0.254 0.000 0.844 198 P CB 1.705 33.532 31.700 0.212 0.000 1.068 199 F N 4.131 124.173 119.950 0.153 0.000 2.332 199 F HA 0.402 4.890 4.527 -0.065 0.000 0.368 199 F C -0.477 175.391 175.800 0.114 0.000 1.110 199 F CA -0.566 57.479 58.000 0.076 0.000 1.087 199 F CB 0.582 39.538 39.000 -0.074 0.000 1.235 199 F HN 0.155 nan 8.300 nan 0.000 0.470 200 V N 4.427 124.277 119.914 -0.106 0.000 2.919 200 V HA 0.731 4.811 4.120 -0.066 0.000 0.316 200 V C -0.718 175.420 176.094 0.073 0.000 1.077 200 V CA -0.941 61.407 62.300 0.079 0.000 0.977 200 V CB 2.100 34.028 31.823 0.175 0.000 1.039 200 V HN 0.803 nan 8.190 nan 0.000 0.441 201 M N 2.660 122.390 119.600 0.218 0.000 2.446 201 M HA 0.530 4.971 4.480 -0.066 0.000 0.294 201 M C -0.953 175.319 176.300 -0.047 0.000 1.158 201 M CA -0.563 54.790 55.300 0.088 0.000 0.899 201 M CB 2.755 35.382 32.600 0.045 0.000 1.687 201 M HN 0.812 nan 8.290 nan 0.000 0.455 202 K N 1.434 121.552 120.400 -0.471 0.000 2.281 202 K HA 0.378 4.658 4.320 -0.066 0.000 0.272 202 K C 0.251 176.624 176.600 -0.377 0.000 1.048 202 K CA -0.173 55.608 56.287 -0.845 0.000 0.898 202 K CB 1.453 32.980 32.500 -1.622 0.000 1.128 202 K HN 0.741 nan 8.250 nan 0.000 0.460 203 S N 3.972 119.580 115.700 -0.155 0.000 2.172 203 S HA -0.188 4.243 4.470 -0.066 0.000 0.183 203 S C 0.808 175.330 174.600 -0.130 0.000 1.393 203 S CA 1.557 59.710 58.200 -0.079 0.000 2.441 203 S CB -0.285 62.951 63.200 0.059 0.000 0.372 203 S HN 1.048 nan 8.310 nan 0.000 0.349 204 N N 1.350 120.047 118.700 -0.006 0.000 2.231 204 N HA -0.315 4.385 4.740 -0.066 0.000 0.232 204 N C -0.005 175.499 175.510 -0.010 0.000 1.357 204 N CA 1.757 54.813 53.050 0.010 0.000 0.795 204 N CB -2.380 36.139 38.487 0.053 0.000 1.266 204 N HN 0.670 nan 8.380 nan 0.000 0.616 205 N N -2.164 116.504 118.700 -0.054 0.000 2.741 205 N HA -0.204 4.496 4.740 -0.066 0.000 0.251 205 N C -0.926 174.507 175.510 -0.129 0.000 1.112 205 N CA 1.295 54.280 53.050 -0.108 0.000 0.750 205 N CB -0.828 37.621 38.487 -0.064 0.000 1.119 205 N HN 0.684 nan 8.380 nan 0.000 0.561 206 R N -1.017 119.419 120.500 -0.107 0.000 2.664 206 R HA 0.438 4.739 4.340 -0.066 0.000 0.286 206 R C -0.553 175.596 176.300 -0.251 0.000 0.967 206 R CA -0.623 55.392 56.100 -0.142 0.000 0.933 206 R CB 0.801 30.983 30.300 -0.198 0.000 1.146 206 R HN 0.090 nan 8.270 nan 0.000 0.468 207 W N 1.876 123.040 121.300 -0.226 0.000 2.316 207 W HA 0.285 4.910 4.660 -0.059 0.000 0.311 207 W C -0.489 175.696 176.519 -0.557 0.000 1.217 207 W CA 0.016 57.205 57.345 -0.260 0.000 1.199 207 W CB 0.489 29.803 29.460 -0.243 0.000 1.202 207 W HN 0.399 nan 8.180 nan 0.000 0.528 208 Y N 1.324 121.629 120.300 0.008 0.000 2.393 208 Y HA 0.224 4.736 4.550 -0.065 0.000 0.341 208 Y C 0.199 176.088 175.900 -0.018 0.000 0.988 208 Y CA -1.317 56.757 58.100 -0.043 0.000 1.078 208 Y CB 1.764 40.211 38.460 -0.022 0.000 1.203 208 Y HN 0.306 nan 8.280 nan 0.000 0.453 209 Q N 3.547 123.404 119.800 0.095 0.000 2.377 209 Q HA 0.200 4.501 4.340 -0.066 0.000 0.249 209 Q C 0.030 176.171 176.000 0.234 0.000 1.005 209 Q CA -0.413 55.468 55.803 0.129 0.000 0.912 209 Q CB 0.623 29.393 28.738 0.054 0.000 1.223 209 Q HN 0.773 nan 8.270 nan 0.000 0.459 210 M N 1.842 121.619 119.600 0.295 0.000 2.435 210 M HA 0.262 4.702 4.480 -0.066 0.000 0.265 210 M C 0.760 177.291 176.300 0.386 0.000 1.104 210 M CA 0.553 56.010 55.300 0.261 0.000 1.140 210 M CB -0.008 32.684 32.600 0.154 0.000 1.372 210 M HN 0.553 nan 8.290 nan 0.000 0.456 211 G N 0.155 109.258 108.800 0.507 0.000 2.694 211 G HA2 0.735 4.656 3.960 -0.066 0.000 0.290 211 G HA3 0.735 4.656 3.960 -0.066 0.000 0.290 211 G C -1.466 173.663 174.900 0.380 0.000 1.386 211 G CA -0.617 44.758 45.100 0.457 0.000 0.872 211 G HN 0.131 nan 8.290 nan 0.000 0.475 212 I N 0.535 121.294 120.570 0.314 0.000 2.465 212 I HA 0.261 4.391 4.170 -0.066 0.000 0.291 212 I C 0.010 176.292 176.117 0.275 0.000 1.014 212 I CA -1.085 60.388 61.300 0.287 0.000 1.093 212 I CB 2.362 40.488 38.000 0.211 0.000 1.267 212 I HN 0.135 nan 8.210 nan 0.000 0.431 213 V N 4.980 125.060 119.914 0.277 0.000 2.475 213 V HA -0.063 4.018 4.120 -0.066 0.000 0.292 213 V C 0.936 177.071 176.094 0.068 0.000 1.003 213 V CA 0.808 63.142 62.300 0.056 0.000 1.120 213 V CB 0.542 32.445 31.823 0.134 0.000 0.937 213 V HN 0.990 nan 8.190 nan 0.000 0.476 214 S N 5.267 120.922 115.700 -0.076 0.000 2.979 214 S HA 0.310 4.741 4.470 -0.066 0.000 0.243 214 S C 0.042 174.738 174.600 0.160 0.000 1.036 214 S CA 0.022 58.326 58.200 0.174 0.000 0.846 214 S CB 0.528 63.842 63.200 0.191 0.000 0.806 214 S HN 0.884 nan 8.310 nan 0.000 0.568 215 W N -0.316 120.901 121.300 -0.139 0.000 2.937 215 W HA 0.635 5.255 4.660 -0.066 0.000 0.360 215 W C -0.503 175.989 176.519 -0.045 0.000 1.215 215 W CA -0.553 56.710 57.345 -0.138 0.000 1.183 215 W CB 0.304 29.664 29.460 -0.168 0.000 1.458 215 W HN 0.453 nan 8.180 nan 0.000 0.574 216 G N 0.486 109.443 108.800 0.261 0.000 2.495 216 G HA2 0.497 4.418 3.960 -0.066 0.000 0.294 216 G HA3 0.497 4.418 3.960 -0.066 0.000 0.294 216 G C -2.047 173.013 174.900 0.267 0.000 1.397 216 G CA -0.857 44.339 45.100 0.160 0.000 0.790 216 G HN 0.463 nan 8.290 nan 0.000 0.486 220 c N 0.592 119.210 118.600 0.030 0.000 3.370 220 c HA 0.816 5.347 4.570 -0.066 0.000 0.190 220 c C 0.102 174.202 174.090 0.018 0.000 1.647 220 c CA -0.640 55.706 56.329 0.028 0.000 1.277 220 c CB -1.307 41.226 42.510 0.038 0.000 2.037 220 c HN 0.624 nan 8.230 nan 0.000 0.537 221 R N 0.270 120.751 120.500 -0.031 0.000 3.329 221 R HA 0.152 4.452 4.340 -0.066 0.000 0.251 221 R C -2.119 174.135 176.300 -0.077 0.000 1.023 221 R CA -0.674 55.404 56.100 -0.036 0.000 1.009 221 R CB 0.834 31.121 30.300 -0.022 0.000 1.250 221 R HN 0.204 nan 8.270 nan 0.000 0.518 222 D N 0.631 121.000 120.400 -0.052 0.000 2.458 222 D HA 0.232 4.833 4.640 -0.066 0.000 0.243 222 D C 1.398 177.647 176.300 -0.085 0.000 1.146 222 D CA 2.193 56.155 54.000 -0.063 0.000 0.877 222 D CB 0.896 41.683 40.800 -0.022 0.000 1.176 222 D HN 0.759 nan 8.370 nan 0.000 0.461 223 G N 1.591 110.305 108.800 -0.144 0.000 2.179 223 G HA2 -0.244 3.676 3.960 -0.066 0.000 0.260 223 G HA3 -0.244 3.676 3.960 -0.066 0.000 0.260 223 G C 0.337 175.121 174.900 -0.194 0.000 0.977 223 G CA 0.135 45.175 45.100 -0.101 0.000 0.641 223 G HN 0.417 nan 8.290 nan 0.000 0.533 224 K N -0.463 119.724 120.400 -0.356 0.000 2.221 224 K HA 0.768 5.049 4.320 -0.066 0.000 0.243 224 K C -0.885 175.292 176.600 -0.705 0.000 0.968 224 K CA -0.685 55.432 56.287 -0.282 0.000 0.846 224 K CB 1.559 34.012 32.500 -0.077 0.000 1.141 224 K HN 0.202 nan 8.250 nan 0.000 0.434 225 Y N -1.345 118.949 120.300 -0.010 0.000 2.512 225 Y HA 0.422 4.933 4.550 -0.066 0.000 0.348 225 Y C 0.839 176.597 175.900 -0.236 0.000 0.990 225 Y CA -1.063 56.949 58.100 -0.147 0.000 1.033 225 Y CB 1.998 40.277 38.460 -0.301 0.000 1.259 225 Y HN 0.700 nan 8.280 nan 0.000 0.461 226 G N 1.328 110.075 108.800 -0.087 0.000 2.432 226 G HA2 0.433 4.354 3.960 -0.066 0.000 0.257 226 G HA3 0.433 4.354 3.960 -0.066 0.000 0.257 226 G C -1.398 173.131 174.900 -0.618 0.000 1.238 226 G CA -0.120 44.819 45.100 -0.268 0.000 0.838 226 G HN 0.342 nan 8.290 nan 0.000 0.547 227 F N 0.221 119.603 119.950 -0.947 0.000 2.450 227 F HA 0.551 5.038 4.527 -0.066 0.000 0.332 227 F C -0.415 174.693 175.800 -1.152 0.000 1.093 227 F CA -0.391 56.995 58.000 -1.023 0.000 1.003 227 F CB 2.099 40.129 39.000 -1.617 0.000 1.151 227 F HN 0.335 nan 8.300 nan 0.000 0.474 228 Y N 0.129 120.073 120.300 -0.594 0.000 2.425 228 Y HA 0.383 4.892 4.550 -0.067 0.000 0.344 228 Y C 0.156 175.791 175.900 -0.442 0.000 0.969 228 Y CA -1.281 56.423 58.100 -0.660 0.000 1.052 228 Y CB 1.806 39.417 38.460 -1.415 0.000 1.215 228 Y HN 0.425 nan 8.280 nan 0.000 0.451 229 T N 2.837 117.393 114.554 0.003 0.000 2.888 229 T HA -0.049 4.261 4.350 -0.066 0.000 0.301 229 T C -0.241 174.607 174.700 0.247 0.000 1.001 229 T CA -0.013 62.168 62.100 0.135 0.000 1.147 229 T CB -0.132 68.830 68.868 0.157 0.000 0.931 229 T HN 0.455 nan 8.240 nan 0.000 0.541 230 H N 4.221 123.428 119.070 0.229 0.000 3.067 230 H HA 0.210 4.727 4.556 -0.066 0.000 0.265 230 H C 0.878 176.356 175.328 0.250 0.000 1.234 230 H CA -0.680 55.579 56.048 0.352 0.000 1.452 230 H CB -0.030 29.917 29.762 0.308 0.000 1.527 230 H HN 0.378 nan 8.280 nan 0.000 0.486 231 V N 5.997 126.182 119.914 0.452 0.000 2.358 231 V HA -0.256 3.825 4.120 -0.066 0.000 0.246 231 V C 2.204 178.496 176.094 0.330 0.000 1.047 231 V CA 1.718 64.224 62.300 0.343 0.000 1.035 231 V CB -0.901 31.103 31.823 0.302 0.000 0.658 231 V HN 0.625 nan 8.190 nan 0.000 0.452 232 F N 1.462 121.619 119.950 0.346 0.000 2.161 232 F HA -0.153 4.334 4.527 -0.066 0.000 0.300 232 F C 2.500 178.397 175.800 0.161 0.000 1.089 232 F CA 1.600 59.742 58.000 0.236 0.000 1.282 232 F CB -0.294 38.839 39.000 0.221 0.000 1.010 232 F HN -0.029 nan 8.300 nan 0.000 0.485 233 R N 0.247 120.654 120.500 -0.154 0.000 2.237 233 R HA -0.004 4.296 4.340 -0.066 0.000 0.219 233 R C 1.471 177.636 176.300 -0.226 0.000 1.080 233 R CA 1.013 56.891 56.100 -0.370 0.000 0.995 233 R CB -0.408 29.648 30.300 -0.406 0.000 0.875 233 R HN 0.385 nan 8.270 nan 0.000 0.462 234 L N -0.108 121.072 121.223 -0.071 0.000 2.857 234 L HA 0.183 4.483 4.340 -0.066 0.000 0.249 234 L C 1.941 178.891 176.870 0.134 0.000 1.172 234 L CA -0.079 54.804 54.840 0.073 0.000 0.980 234 L CB 0.161 42.295 42.059 0.124 0.000 1.299 234 L HN -0.061 nan 8.230 nan 0.000 0.535 235 K N 1.580 121.945 120.400 -0.059 0.000 2.211 235 K HA -0.183 4.097 4.320 -0.066 0.000 0.203 235 K C 2.427 179.022 176.600 -0.008 0.000 1.050 235 K CA 1.514 57.790 56.287 -0.018 0.000 0.945 235 K CB 0.161 32.611 32.500 -0.084 0.000 0.732 235 K HN 0.317 nan 8.250 nan 0.000 0.451 236 K N 0.302 120.684 120.400 -0.030 0.000 2.097 236 K HA -0.196 4.084 4.320 -0.066 0.000 0.206 236 K C 1.477 178.110 176.600 0.055 0.000 1.049 236 K CA 1.544 57.829 56.287 -0.003 0.000 0.933 236 K CB -1.310 31.185 32.500 -0.008 0.000 0.717 236 K HN 0.545 nan 8.250 nan 0.000 0.442 237 W N 0.786 122.066 121.300 -0.033 0.000 2.381 237 W HA -0.045 4.575 4.660 -0.067 0.000 0.301 237 W C 1.670 178.147 176.519 -0.070 0.000 1.205 237 W CA 1.532 58.851 57.345 -0.043 0.000 1.285 237 W CB -0.016 29.445 29.460 0.003 0.000 1.133 237 W HN 0.220 nan 8.180 nan 0.000 0.521 238 I N 0.902 121.457 120.570 -0.026 0.000 2.208 238 I HA -0.382 3.748 4.170 -0.066 0.000 0.245 238 I C 2.882 178.728 176.117 -0.452 0.000 1.097 238 I CA 2.037 63.131 61.300 -0.344 0.000 1.363 238 I CB -1.444 36.521 38.000 -0.059 0.000 1.051 238 I HN 0.305 nan 8.210 nan 0.000 0.413 239 Q N 1.149 120.785 119.800 -0.273 0.000 2.079 239 Q HA -0.206 4.094 4.340 -0.066 0.000 0.200 239 Q C 2.182 177.998 176.000 -0.306 0.000 0.974 239 Q CA 1.473 57.125 55.803 -0.251 0.000 0.840 239 Q CB -0.681 27.976 28.738 -0.136 0.000 0.898 239 Q HN 0.473 nan 8.270 nan 0.000 0.430 240 K N -0.138 120.079 120.400 -0.304 0.000 2.009 240 K HA -0.099 4.182 4.320 -0.066 0.000 0.210 240 K C 2.202 178.550 176.600 -0.420 0.000 1.049 240 K CA 1.504 57.609 56.287 -0.304 0.000 0.929 240 K CB -0.497 31.860 32.500 -0.237 0.000 0.714 240 K HN 0.349 nan 8.250 nan 0.000 0.440 241 V N 1.921 121.461 119.914 -0.624 0.000 2.261 241 V HA -0.256 3.825 4.120 -0.066 0.000 0.246 241 V C 2.292 178.049 176.094 -0.561 0.000 1.047 241 V CA 1.735 63.653 62.300 -0.637 0.000 1.015 241 V CB -0.374 30.819 31.823 -1.050 0.000 0.642 241 V HN 0.271 nan 8.190 nan 0.000 0.446 242 I N 0.102 120.226 120.570 -0.745 0.000 2.286 242 I HA -0.215 3.916 4.170 -0.066 0.000 0.248 242 I C 2.157 178.091 176.117 -0.306 0.000 1.115 242 I CA 1.469 62.336 61.300 -0.722 0.000 1.392 242 I CB -0.474 37.017 38.000 -0.849 0.000 1.065 242 I HN 0.329 nan 8.210 nan 0.000 0.418 243 D N 0.868 121.091 120.400 -0.295 0.000 2.183 243 D HA -0.075 4.525 4.640 -0.066 0.000 0.203 243 D C 1.619 177.782 176.300 -0.228 0.000 0.969 243 D CA 0.817 54.697 54.000 -0.200 0.000 0.842 243 D CB -0.305 40.387 40.800 -0.180 0.000 0.957 243 D HN 0.421 nan 8.370 nan 0.000 0.484 255 F N 0.000 119.919 119.950 -0.051 0.000 2.286 255 F HA 0.000 4.488 4.527 -0.065 0.000 0.279 255 F CA 0.000 58.062 58.000 0.103 0.000 1.383 255 F CB 0.000 39.079 39.000 0.131 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574