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 2ch8_1_D DATA FIRST_RESID 21 DATA SEQUENCE VTAFLGERVT LTSYWRRVSL GPEIEVSWFK LGPGEEQVLI GRMHHDVIFI DATA SEQUENCE EWPFRGFFDI HRSANTFFLV VTAANISHDG NYLCRMKLGE TEVTKQEHLS DATA SEQUENCE VVKPLTLSVH SERSQFPDFS VLTVTcTVNA FPHPHVQWLM PXXXXXXXXX DATA SEQUENCE XXXXVMKEKD GSLSVAVDLS LPKPWHLPVT cVGKNDKEEA HGVYVSGYL 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.125 176.094 0.052 0.000 1.182 21 V CA 0.000 62.342 62.300 0.070 0.000 1.235 21 V CB 0.000 31.847 31.823 0.040 0.000 1.184 22 T N 5.926 120.497 114.554 0.028 0.000 2.749 22 T HA 0.839 5.189 4.350 0.000 0.000 0.287 22 T C 0.030 174.704 174.700 -0.043 0.000 0.970 22 T CA 0.422 62.499 62.100 -0.039 0.000 0.980 22 T CB 1.205 70.031 68.868 -0.071 0.000 0.924 22 T HN 1.501 nan 8.240 nan 0.000 0.456 23 A N 3.369 126.143 122.820 -0.077 0.000 2.350 23 A HA 0.842 5.162 4.320 0.000 0.000 0.324 23 A C -0.786 176.724 177.584 -0.123 0.000 1.118 23 A CA -0.711 51.317 52.037 -0.015 0.000 0.783 23 A CB 0.639 19.652 19.000 0.020 0.000 1.236 23 A HN 0.706 nan 8.150 nan 0.000 0.457 24 F N 0.754 120.730 119.950 0.044 0.000 2.371 24 F HA 0.406 4.933 4.527 0.000 0.000 0.329 24 F C 0.637 176.461 175.800 0.040 0.000 1.107 24 F CA -0.421 57.607 58.000 0.047 0.000 1.137 24 F CB 1.018 40.040 39.000 0.036 0.000 1.214 24 F HN 0.488 nan 8.300 nan 0.000 0.536 25 L N 2.794 124.141 121.223 0.207 0.000 2.640 25 L HA 0.231 4.571 4.340 0.000 0.000 0.280 25 L C 1.034 177.968 176.870 0.108 0.000 1.229 25 L CA 1.368 56.278 54.840 0.117 0.000 0.919 25 L CB -0.248 41.865 42.059 0.090 0.000 1.168 25 L HN 0.860 nan 8.230 nan 0.000 0.496 26 G N 2.455 111.301 108.800 0.076 0.000 2.176 26 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 26 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 26 G C 0.311 175.240 174.900 0.048 0.000 0.979 26 G CA 0.300 45.432 45.100 0.054 0.000 0.641 26 G HN 0.628 nan 8.290 nan 0.000 0.530 27 E N 0.334 120.577 120.200 0.071 0.000 2.313 27 E HA 0.435 4.785 4.350 0.000 0.000 0.272 27 E C 0.708 177.322 176.600 0.023 0.000 1.038 27 E CA -0.838 55.597 56.400 0.059 0.000 0.863 27 E CB 1.041 30.807 29.700 0.111 0.000 1.060 27 E HN 0.353 nan 8.360 nan 0.000 0.402 28 R N 1.579 122.079 120.500 0.000 0.000 2.643 28 R HA 0.219 4.559 4.340 0.000 0.000 0.270 28 R C -0.932 175.358 176.300 -0.016 0.000 1.061 28 R CA 0.047 56.130 56.100 -0.029 0.000 1.107 28 R CB 0.454 30.734 30.300 -0.033 0.000 0.999 28 R HN 0.261 nan 8.270 nan 0.000 0.460 29 V N 1.877 121.763 119.914 -0.047 0.000 3.178 29 V HA 0.394 4.514 4.120 0.000 0.000 0.302 29 V C -1.010 175.049 176.094 -0.058 0.000 1.262 29 V CA -0.773 61.505 62.300 -0.036 0.000 1.030 29 V CB 2.947 34.745 31.823 -0.042 0.000 1.074 29 V HN 0.922 nan 8.190 nan 0.000 0.438 30 T N 3.470 118.007 114.554 -0.028 0.000 2.916 30 T HA 0.700 5.050 4.350 0.000 0.000 0.298 30 T C -0.904 173.760 174.700 -0.060 0.000 1.031 30 T CA -0.425 61.669 62.100 -0.010 0.000 0.993 30 T CB 1.378 70.336 68.868 0.150 0.000 1.045 30 T HN 0.409 nan 8.240 nan 0.000 0.454 31 L N 2.703 123.820 121.223 -0.177 0.000 2.334 31 L HA 0.839 5.179 4.340 0.000 0.000 0.272 31 L C 0.500 177.304 176.870 -0.110 0.000 1.020 31 L CA -0.949 53.792 54.840 -0.164 0.000 0.812 31 L CB 1.976 43.844 42.059 -0.319 0.000 1.264 31 L HN 0.803 nan 8.230 nan 0.000 0.439 32 T N -1.807 112.763 114.554 0.027 0.000 2.903 32 T HA 0.666 5.016 4.350 0.000 0.000 0.299 32 T C -0.690 174.128 174.700 0.197 0.000 1.093 32 T CA -0.714 61.365 62.100 -0.033 0.000 1.002 32 T CB 2.112 70.764 68.868 -0.360 0.000 1.127 32 T HN 0.529 nan 8.240 nan 0.000 0.488 33 S N 0.620 116.434 115.700 0.190 0.000 2.651 33 S HA 0.869 5.339 4.470 0.000 0.000 0.279 33 S C -2.004 172.658 174.600 0.103 0.000 1.148 33 S CA -0.850 57.408 58.200 0.096 0.000 0.837 33 S CB 1.201 64.357 63.200 -0.074 0.000 1.138 33 S HN 1.124 nan 8.310 nan 0.000 0.478 34 Y N -0.703 119.583 120.300 -0.024 0.000 2.581 34 Y HA 0.700 5.250 4.550 0.000 0.000 0.337 34 Y C -1.667 174.331 175.900 0.164 0.000 1.108 34 Y CA -1.304 56.752 58.100 -0.073 0.000 1.033 34 Y CB 0.527 38.884 38.460 -0.171 0.000 1.318 34 Y HN 0.671 nan 8.280 nan 0.000 0.459 35 W N 6.938 128.319 121.300 0.136 0.000 2.367 35 W HA 0.593 5.253 4.660 0.000 0.000 0.329 35 W C 0.312 176.907 176.519 0.126 0.000 1.066 35 W CA -0.591 56.798 57.345 0.073 0.000 1.435 35 W CB 0.087 29.634 29.460 0.146 0.000 1.296 35 W HN 0.965 nan 8.180 nan 0.000 0.401 36 R N 2.047 122.830 120.500 0.472 0.000 2.138 36 R HA -0.293 4.048 4.340 0.000 0.000 0.046 36 R C 1.372 177.887 176.300 0.359 0.000 0.933 36 R CA 1.043 57.379 56.100 0.393 0.000 1.784 36 R CB -0.858 29.670 30.300 0.379 0.000 0.426 36 R HN 0.464 nan 8.270 nan 0.000 0.706 37 R N -1.028 119.620 120.500 0.246 0.000 3.956 37 R HA -0.197 4.143 4.340 0.000 0.000 0.281 37 R C 0.012 176.363 176.300 0.085 0.000 0.339 37 R CA 2.136 58.314 56.100 0.129 0.000 1.009 37 R CB -1.919 28.428 30.300 0.078 0.000 0.951 37 R HN 0.341 nan 8.270 nan 0.000 0.579 38 V N 1.171 121.081 119.914 -0.007 0.000 3.050 38 V HA -0.167 3.953 4.120 0.000 0.000 0.283 38 V C 0.992 177.063 176.094 -0.039 0.000 1.384 38 V CA 1.759 63.962 62.300 -0.161 0.000 1.419 38 V CB 0.644 32.086 31.823 -0.635 0.000 0.820 38 V HN 0.533 nan 8.190 nan 0.000 0.463 39 S N 6.083 121.754 115.700 -0.049 0.000 2.449 39 S HA 0.421 4.892 4.470 0.000 0.000 0.237 39 S C 0.579 175.179 174.600 -0.001 0.000 1.214 39 S CA -0.537 57.656 58.200 -0.012 0.000 1.226 39 S CB -0.177 63.013 63.200 -0.017 0.000 0.904 39 S HN 0.643 nan 8.310 nan 0.000 0.490 40 L N 1.034 122.264 121.223 0.011 0.000 2.965 40 L HA 0.332 4.672 4.340 0.000 0.000 0.254 40 L C 1.670 178.606 176.870 0.111 0.000 1.220 40 L CA 0.026 54.884 54.840 0.030 0.000 1.023 40 L CB -0.614 41.429 42.059 -0.028 0.000 1.355 40 L HN 0.621 nan 8.230 nan 0.000 0.545 41 G N 2.604 111.511 108.800 0.179 0.000 2.690 41 G HA2 -0.336 3.624 3.960 0.000 0.000 0.334 41 G HA3 -0.336 3.624 3.960 0.000 0.000 0.334 41 G C -1.275 173.785 174.900 0.267 0.000 1.250 41 G CA 0.597 45.838 45.100 0.234 0.000 0.994 41 G HN 0.323 nan 8.290 nan 0.000 0.549 42 P HA 0.159 nan 4.420 nan 0.000 0.245 42 P C 1.075 178.283 177.300 -0.154 0.000 1.212 42 P CA 1.296 64.436 63.100 0.067 0.000 0.774 42 P CB 0.338 32.103 31.700 0.108 0.000 0.999 43 E N 0.310 120.474 120.200 -0.059 0.000 2.158 43 E HA 0.053 4.403 4.350 0.000 0.000 0.191 43 E C 0.854 177.455 176.600 0.003 0.000 0.982 43 E CA 0.159 56.490 56.400 -0.115 0.000 0.823 43 E CB -0.695 29.026 29.700 0.034 0.000 0.766 43 E HN 0.278 nan 8.360 nan 0.000 0.468 44 I N 1.925 122.537 120.570 0.070 0.000 2.618 44 I HA -0.035 4.135 4.170 0.000 0.000 0.284 44 I C 0.708 176.873 176.117 0.080 0.000 1.146 44 I CA 0.276 61.641 61.300 0.108 0.000 1.425 44 I CB 0.496 38.591 38.000 0.157 0.000 1.383 44 I HN -0.030 nan 8.210 nan 0.000 0.562 45 E N 6.052 126.273 120.200 0.035 0.000 2.152 45 E HA 0.270 4.620 4.350 0.000 0.000 0.285 45 E C -1.192 175.294 176.600 -0.190 0.000 1.043 45 E CA -0.346 55.992 56.400 -0.104 0.000 0.839 45 E CB 1.196 30.724 29.700 -0.286 0.000 1.069 45 E HN 0.299 nan 8.360 nan 0.000 0.399 46 V N 3.521 123.289 119.914 -0.243 0.000 2.417 46 V HA 0.307 4.427 4.120 0.000 0.000 0.291 46 V C -0.259 175.698 176.094 -0.227 0.000 1.024 46 V CA -0.639 61.449 62.300 -0.353 0.000 0.861 46 V CB 1.685 33.187 31.823 -0.536 0.000 0.985 46 V HN 0.637 nan 8.190 nan 0.000 0.436 47 S N 2.863 118.407 115.700 -0.259 0.000 2.538 47 S HA 0.720 5.190 4.470 0.000 0.000 0.288 47 S C -1.433 172.968 174.600 -0.333 0.000 1.108 47 S CA -0.839 57.211 58.200 -0.250 0.000 0.971 47 S CB 1.292 64.353 63.200 -0.231 0.000 1.041 47 S HN 0.592 nan 8.310 nan 0.000 0.483 48 W N 1.630 122.711 121.300 -0.365 0.000 2.520 48 W HA 0.720 5.380 4.660 0.000 0.000 0.323 48 W C -1.106 175.075 176.519 -0.562 0.000 1.062 48 W CA -0.625 56.553 57.345 -0.279 0.000 1.215 48 W CB 1.162 30.483 29.460 -0.233 0.000 1.340 48 W HN 0.555 nan 8.180 nan 0.000 0.516 49 F N 1.993 122.004 119.950 0.102 0.000 2.551 49 F HA 0.381 4.908 4.527 0.000 0.000 0.316 49 F C 0.179 175.948 175.800 -0.052 0.000 1.089 49 F CA -1.501 56.471 58.000 -0.047 0.000 0.915 49 F CB 1.684 40.648 39.000 -0.060 0.000 1.186 49 F HN 0.045 nan 8.300 nan 0.000 0.456 50 K N 3.425 123.785 120.400 -0.065 0.000 2.234 50 K HA 0.521 4.841 4.320 0.000 0.000 0.282 50 K C -1.106 175.414 176.600 -0.135 0.000 1.039 50 K CA -0.347 55.773 56.287 -0.278 0.000 0.928 50 K CB 0.644 32.976 32.500 -0.280 0.000 1.039 50 K HN 0.649 nan 8.250 nan 0.000 0.470 51 L N 3.561 124.656 121.223 -0.214 0.000 2.289 51 L HA 0.389 4.729 4.340 0.000 0.000 0.285 51 L C 0.861 177.680 176.870 -0.085 0.000 1.049 51 L CA -0.621 54.159 54.840 -0.100 0.000 0.804 51 L CB 1.517 43.530 42.059 -0.076 0.000 1.195 51 L HN 0.853 nan 8.230 nan 0.000 0.428 52 G N 2.987 111.765 108.800 -0.037 0.000 2.890 52 G HA2 0.648 4.608 3.960 0.000 0.000 0.189 52 G HA3 0.648 4.608 3.960 0.000 0.000 0.189 52 G C -2.757 172.137 174.900 -0.011 0.000 1.342 52 G CA -0.870 44.220 45.100 -0.017 0.000 1.026 52 G HN 0.384 nan 8.290 nan 0.000 0.579 53 P HA 0.321 nan 4.420 nan 0.000 0.286 53 P C -0.204 177.091 177.300 -0.008 0.000 1.261 53 P CA -0.190 62.909 63.100 -0.002 0.000 0.821 53 P CB 1.428 33.131 31.700 0.005 0.000 1.013 54 G N 2.412 111.205 108.800 -0.013 0.000 2.770 54 G HA2 0.244 4.204 3.960 0.000 0.000 0.307 54 G HA3 0.244 4.204 3.960 0.000 0.000 0.307 54 G C 0.064 174.947 174.900 -0.027 0.000 0.863 54 G CA -0.237 44.854 45.100 -0.015 0.000 1.595 54 G HN 0.477 nan 8.290 nan 0.000 0.496 55 E N -0.085 120.098 120.200 -0.028 0.000 3.413 55 E HA -0.203 4.147 4.350 0.000 0.000 0.300 55 E C 0.483 177.048 176.600 -0.060 0.000 0.891 55 E CA 1.098 57.472 56.400 -0.044 0.000 1.050 55 E CB -1.595 28.074 29.700 -0.052 0.000 1.534 55 E HN 0.884 nan 8.360 nan 0.000 0.436 56 E N 0.962 121.137 120.200 -0.042 0.000 2.442 56 E HA 0.034 4.384 4.350 0.000 0.000 0.262 56 E C -0.218 176.361 176.600 -0.036 0.000 1.004 56 E CA 0.443 56.819 56.400 -0.040 0.000 0.928 56 E CB 0.514 30.205 29.700 -0.015 0.000 0.937 56 E HN 0.120 nan 8.360 nan 0.000 0.446 57 Q N 2.363 122.133 119.800 -0.050 0.000 2.271 57 Q HA 0.419 4.759 4.340 0.000 0.000 0.258 57 Q C -1.263 174.833 176.000 0.160 0.000 0.936 57 Q CA -0.774 55.020 55.803 -0.015 0.000 0.909 57 Q CB 2.239 30.783 28.738 -0.323 0.000 1.253 57 Q HN 0.319 nan 8.270 nan 0.000 0.440 58 V N 3.771 123.843 119.914 0.263 0.000 2.483 58 V HA 0.215 4.335 4.120 0.000 0.000 0.297 58 V C -0.688 175.524 176.094 0.196 0.000 1.027 58 V CA -0.813 61.638 62.300 0.252 0.000 0.855 58 V CB 1.638 33.594 31.823 0.221 0.000 0.995 58 V HN 0.630 nan 8.190 nan 0.000 0.424 59 L N 5.828 127.125 121.223 0.124 0.000 2.462 59 L HA 0.306 4.646 4.340 0.000 0.000 0.272 59 L C 0.882 177.548 176.870 -0.340 0.000 1.166 59 L CA 0.935 55.579 54.840 -0.327 0.000 0.880 59 L CB 0.391 42.308 42.059 -0.238 0.000 1.142 59 L HN 0.603 nan 8.230 nan 0.000 0.473 60 I N 3.562 123.742 120.570 -0.650 0.000 2.385 60 I HA 0.269 4.439 4.170 0.000 0.000 0.244 60 I C 1.177 177.083 176.117 -0.352 0.000 1.089 60 I CA 0.759 61.561 61.300 -0.831 0.000 1.410 60 I CB -0.328 37.024 38.000 -1.081 0.000 1.117 60 I HN 0.758 nan 8.210 nan 0.000 0.429 61 G N 0.317 108.945 108.800 -0.287 0.000 2.451 61 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 61 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 61 G C -1.429 173.416 174.900 -0.092 0.000 1.427 61 G CA -0.752 44.272 45.100 -0.127 0.000 0.792 61 G HN -0.047 nan 8.290 nan 0.000 0.498 62 R N -0.696 119.805 120.500 0.002 0.000 2.725 62 R HA 0.747 5.087 4.340 0.000 0.000 0.277 62 R C -0.824 175.510 176.300 0.057 0.000 0.987 62 R CA -0.831 55.270 56.100 0.001 0.000 0.901 62 R CB 2.601 32.901 30.300 0.001 0.000 1.207 62 R HN 0.623 nan 8.270 nan 0.000 0.463 63 M N 2.188 121.808 119.600 0.034 0.000 2.378 63 M HA 0.418 4.899 4.480 0.000 0.000 0.289 63 M C -1.959 174.388 176.300 0.078 0.000 1.136 63 M CA -0.505 54.836 55.300 0.068 0.000 0.917 63 M CB 2.328 34.977 32.600 0.081 0.000 1.669 63 M HN 0.770 nan 8.290 nan 0.000 0.461 64 H N 2.791 121.840 119.070 -0.035 0.000 3.087 64 H HA 0.231 4.787 4.556 0.000 0.000 0.348 64 H C -1.048 174.270 175.328 -0.016 0.000 1.092 64 H CA -0.067 55.915 56.048 -0.110 0.000 1.285 64 H CB 0.963 30.651 29.762 -0.122 0.000 1.875 64 H HN 1.082 nan 8.280 nan 0.000 0.512 65 H N 3.273 122.145 119.070 -0.330 0.000 2.713 65 H HA -0.181 4.375 4.556 0.000 0.000 0.311 65 H C -0.057 175.247 175.328 -0.039 0.000 1.175 65 H CA 0.926 56.851 56.048 -0.204 0.000 1.143 65 H CB -0.813 28.809 29.762 -0.235 0.000 1.434 65 H HN 0.774 nan 8.280 nan 0.000 0.418 66 D N -2.272 118.185 120.400 0.096 0.000 2.911 66 D HA -0.165 4.475 4.640 0.000 0.000 0.227 66 D C -0.279 176.087 176.300 0.110 0.000 1.164 66 D CA 1.188 55.257 54.000 0.116 0.000 0.782 66 D CB -1.088 39.778 40.800 0.110 0.000 1.094 66 D HN 0.298 nan 8.370 nan 0.000 0.425 67 V N 1.018 121.002 119.914 0.118 0.000 2.398 67 V HA 0.491 4.611 4.120 0.000 0.000 0.286 67 V C 0.666 176.837 176.094 0.128 0.000 1.026 67 V CA -0.580 61.791 62.300 0.118 0.000 0.868 67 V CB 1.805 33.703 31.823 0.124 0.000 0.982 67 V HN -0.016 nan 8.190 nan 0.000 0.443 68 I N 5.129 125.772 120.570 0.123 0.000 2.474 68 I HA 0.502 4.672 4.170 0.000 0.000 0.294 68 I C -0.870 175.337 176.117 0.150 0.000 1.005 68 I CA -0.261 61.111 61.300 0.120 0.000 1.113 68 I CB 1.903 39.958 38.000 0.092 0.000 1.289 68 I HN 0.552 nan 8.210 nan 0.000 0.436 69 F N 7.041 126.977 119.950 -0.024 0.000 2.539 69 F HA 0.575 5.102 4.527 0.000 0.000 0.328 69 F C -0.920 174.823 175.800 -0.095 0.000 1.148 69 F CA -0.758 57.200 58.000 -0.070 0.000 0.940 69 F CB 0.926 39.892 39.000 -0.057 0.000 1.194 69 F HN 0.113 nan 8.300 nan 0.000 0.438 70 I N 5.396 125.586 120.570 -0.634 0.000 2.342 70 I HA 0.214 4.384 4.170 0.000 0.000 0.291 70 I C 0.314 175.973 176.117 -0.763 0.000 1.010 70 I CA -0.661 60.342 61.300 -0.495 0.000 1.308 70 I CB 0.901 38.714 38.000 -0.312 0.000 1.400 70 I HN 0.517 nan 8.210 nan 0.000 0.488 71 E N 4.483 124.526 120.200 -0.261 0.000 2.413 71 E HA -0.107 4.243 4.350 0.000 0.000 0.263 71 E C 0.589 177.181 176.600 -0.014 0.000 1.015 71 E CA 0.243 56.615 56.400 -0.048 0.000 0.916 71 E CB 0.697 30.524 29.700 0.211 0.000 0.947 71 E HN 0.562 nan 8.360 nan 0.000 0.440 72 W N 2.637 123.981 121.300 0.072 0.000 2.338 72 W HA -0.121 4.540 4.660 0.000 0.000 0.304 72 W C -0.453 176.095 176.519 0.049 0.000 1.212 72 W CA 0.759 58.133 57.345 0.048 0.000 1.264 72 W CB -1.254 28.242 29.460 0.060 0.000 1.142 72 W HN 0.615 nan 8.180 nan 0.000 0.512 73 P HA -0.176 nan 4.420 nan 0.000 0.223 73 P C 0.684 177.839 177.300 -0.241 0.000 1.144 73 P CA 1.511 64.549 63.100 -0.104 0.000 0.783 73 P CB -0.269 31.220 31.700 -0.353 0.000 0.771 74 F N -2.515 117.578 119.950 0.239 0.000 2.682 74 F HA 0.264 4.792 4.527 0.000 0.000 0.308 74 F C 1.162 177.203 175.800 0.402 0.000 1.093 74 F CA -0.599 57.626 58.000 0.375 0.000 1.244 74 F CB -0.042 39.087 39.000 0.215 0.000 1.052 74 F HN -0.380 nan 8.300 nan 0.000 0.573 75 R N 0.667 121.378 120.500 0.351 0.000 2.449 75 R HA 0.397 4.737 4.340 0.000 0.000 0.296 75 R C 1.263 177.622 176.300 0.098 0.000 1.047 75 R CA 0.854 57.022 56.100 0.114 0.000 1.018 75 R CB -0.109 30.192 30.300 0.001 0.000 0.962 75 R HN 0.436 nan 8.270 nan 0.000 0.428 76 G N 2.846 111.620 108.800 -0.043 0.000 2.234 76 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 76 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 76 G C 0.645 175.328 174.900 -0.362 0.000 0.987 76 G CA 0.503 45.470 45.100 -0.221 0.000 0.625 76 G HN 0.576 nan 8.290 nan 0.000 0.532 77 F N -0.735 119.235 119.950 0.033 0.000 2.374 77 F HA 0.555 5.082 4.527 0.000 0.000 0.291 77 F C 0.997 176.536 175.800 -0.435 0.000 1.084 77 F CA 0.344 58.281 58.000 -0.105 0.000 1.413 77 F CB 0.249 39.322 39.000 0.122 0.000 1.099 77 F HN 0.084 nan 8.300 nan 0.000 0.534 78 F N -0.596 119.427 119.950 0.122 0.000 2.588 78 F HA 0.435 4.963 4.527 0.000 0.000 0.310 78 F C -0.636 175.119 175.800 -0.075 0.000 1.082 78 F CA -1.230 56.747 58.000 -0.039 0.000 0.929 78 F CB 1.673 40.621 39.000 -0.087 0.000 1.254 78 F HN -0.363 nan 8.300 nan 0.000 0.455 79 D N 1.108 121.558 120.400 0.082 0.000 2.531 79 D HA 0.716 5.356 4.640 0.000 0.000 0.244 79 D C -1.340 174.979 176.300 0.032 0.000 1.090 79 D CA -0.276 53.748 54.000 0.040 0.000 0.989 79 D CB 2.050 42.863 40.800 0.022 0.000 1.433 79 D HN 0.384 nan 8.370 nan 0.000 0.492 80 I N 1.300 121.909 120.570 0.065 0.000 2.608 80 I HA 0.490 4.660 4.170 0.000 0.000 0.295 80 I C -0.770 175.486 176.117 0.231 0.000 1.049 80 I CA -0.724 60.636 61.300 0.101 0.000 1.063 80 I CB 2.024 40.100 38.000 0.127 0.000 1.248 80 I HN 0.545 nan 8.210 nan 0.000 0.424 81 H N 3.252 122.447 119.070 0.208 0.000 2.960 81 H HA 0.679 5.235 4.556 0.000 0.000 0.323 81 H C -1.415 174.154 175.328 0.402 0.000 1.326 81 H CA -1.162 55.014 56.048 0.214 0.000 1.124 81 H CB 1.395 31.200 29.762 0.072 0.000 1.853 81 H HN 0.459 nan 8.280 nan 0.000 0.536 82 R N 0.685 121.437 120.500 0.421 0.000 2.637 82 R HA 0.585 4.925 4.340 0.000 0.000 0.291 82 R C -1.252 175.297 176.300 0.415 0.000 0.963 82 R CA -0.892 55.481 56.100 0.455 0.000 0.901 82 R CB 1.876 32.431 30.300 0.425 0.000 1.160 82 R HN 0.688 nan 8.270 nan 0.000 0.457 83 S N 2.763 118.706 115.700 0.406 0.000 2.745 83 S HA 0.562 5.032 4.470 0.000 0.000 0.283 83 S C -0.054 174.653 174.600 0.177 0.000 1.170 83 S CA 0.490 58.857 58.200 0.278 0.000 1.119 83 S CB 0.844 64.215 63.200 0.285 0.000 1.035 83 S HN 1.058 nan 8.310 nan 0.000 0.483 84 A N 4.955 127.848 122.820 0.123 0.000 5.277 84 A HA -0.242 4.078 4.320 0.000 0.000 0.304 84 A C 0.983 178.579 177.584 0.021 0.000 1.976 84 A CA 1.261 53.338 52.037 0.065 0.000 0.715 84 A CB -1.711 17.308 19.000 0.033 0.000 1.275 84 A HN 0.812 nan 8.150 nan 0.000 0.367 85 N N 1.005 119.659 118.700 -0.076 0.000 2.322 85 N HA 0.144 4.885 4.740 0.000 0.000 0.194 85 N C -0.236 174.906 175.510 -0.613 0.000 1.126 85 N CA 1.034 53.950 53.050 -0.223 0.000 0.845 85 N CB 0.170 38.593 38.487 -0.105 0.000 0.976 85 N HN 0.646 nan 8.380 nan 0.000 0.475 86 T N 1.501 115.759 114.554 -0.494 0.000 2.795 86 T HA 0.439 4.790 4.350 0.000 0.000 0.282 86 T C -0.413 173.973 174.700 -0.523 0.000 0.980 86 T CA -0.368 61.406 62.100 -0.544 0.000 1.012 86 T CB 0.608 69.302 68.868 -0.289 0.000 0.936 86 T HN -0.107 nan 8.240 nan 0.000 0.457 87 F N 2.506 122.441 119.950 -0.026 0.000 2.436 87 F HA 0.636 5.163 4.527 0.000 0.000 0.340 87 F C -0.320 175.468 175.800 -0.020 0.000 1.113 87 F CA -1.826 56.232 58.000 0.096 0.000 1.022 87 F CB 0.676 39.773 39.000 0.161 0.000 1.128 87 F HN 0.441 nan 8.300 nan 0.000 0.466 88 F N 3.280 123.315 119.950 0.142 0.000 2.482 88 F HA 0.541 5.068 4.527 0.000 0.000 0.331 88 F C -0.513 175.118 175.800 -0.282 0.000 1.115 88 F CA -1.032 56.882 58.000 -0.144 0.000 0.955 88 F CB 1.803 40.449 39.000 -0.590 0.000 1.136 88 F HN 0.230 nan 8.300 nan 0.000 0.452 89 L N 5.530 126.446 121.223 -0.511 0.000 2.265 89 L HA 0.648 4.988 4.340 0.000 0.000 0.289 89 L C -0.828 175.845 176.870 -0.329 0.000 1.033 89 L CA -0.627 53.732 54.840 -0.801 0.000 0.814 89 L CB 1.181 42.224 42.059 -1.693 0.000 1.203 89 L HN 0.448 nan 8.230 nan 0.000 0.423 90 V N 6.345 126.178 119.914 -0.134 0.000 2.435 90 V HA 0.585 4.705 4.120 0.000 0.000 0.290 90 V C -1.020 174.978 176.094 -0.159 0.000 1.030 90 V CA -0.517 61.733 62.300 -0.084 0.000 0.881 90 V CB 1.924 33.752 31.823 0.008 0.000 0.983 90 V HN 0.592 nan 8.190 nan 0.000 0.445 91 V N 7.303 127.058 119.914 -0.265 0.000 2.350 91 V HA 0.370 4.490 4.120 0.000 0.000 0.276 91 V C 1.431 177.342 176.094 -0.306 0.000 1.028 91 V CA 0.649 62.636 62.300 -0.522 0.000 0.860 91 V CB 1.597 33.059 31.823 -0.603 0.000 0.990 91 V HN 1.201 nan 8.190 nan 0.000 0.453 92 T N 4.022 118.398 114.554 -0.296 0.000 2.821 92 T HA 0.190 4.540 4.350 0.000 0.000 0.267 92 T C 0.657 175.291 174.700 -0.111 0.000 1.046 92 T CA 0.807 62.805 62.100 -0.171 0.000 1.139 92 T CB 0.069 68.834 68.868 -0.171 0.000 0.871 92 T HN 1.435 nan 8.240 nan 0.000 0.454 93 A N 0.652 123.424 122.820 -0.079 0.000 2.611 93 A HA 0.782 5.102 4.320 0.000 0.000 0.282 93 A C -0.049 177.589 177.584 0.089 0.000 1.114 93 A CA -0.543 51.497 52.037 0.005 0.000 0.800 93 A CB 0.626 19.634 19.000 0.012 0.000 1.325 93 A HN 0.737 nan 8.150 nan 0.000 0.411 94 A N 2.932 125.803 122.820 0.085 0.000 2.511 94 A HA 0.512 4.832 4.320 0.000 0.000 0.242 94 A C 0.398 178.062 177.584 0.134 0.000 1.069 94 A CA 0.468 52.615 52.037 0.185 0.000 0.763 94 A CB -0.263 18.799 19.000 0.104 0.000 1.001 94 A HN 1.454 nan 8.150 nan 0.000 0.498 95 N N 0.582 119.313 118.700 0.052 0.000 2.577 95 N HA 0.452 5.192 4.740 0.000 0.000 0.285 95 N C 0.133 175.472 175.510 -0.286 0.000 1.309 95 N CA -0.843 52.092 53.050 -0.192 0.000 0.798 95 N CB 0.571 38.901 38.487 -0.262 0.000 1.463 95 N HN 0.284 nan 8.380 nan 0.000 0.518 96 I N -0.063 120.312 120.570 -0.325 0.000 2.394 96 I HA -0.231 3.940 4.170 0.000 0.000 0.251 96 I C 2.004 177.905 176.117 -0.360 0.000 1.136 96 I CA 1.384 62.413 61.300 -0.453 0.000 1.425 96 I CB -0.349 37.222 38.000 -0.715 0.000 1.079 96 I HN 0.756 nan 8.210 nan 0.000 0.425 97 S N -0.237 115.263 115.700 -0.333 0.000 2.442 97 S HA -0.231 4.239 4.470 0.000 0.000 0.236 97 S C 1.653 176.253 174.600 -0.001 0.000 1.007 97 S CA 1.160 59.242 58.200 -0.196 0.000 0.965 97 S CB -0.853 62.219 63.200 -0.213 0.000 0.773 97 S HN 0.588 nan 8.310 nan 0.000 0.504 98 H N 0.423 119.542 119.070 0.082 0.000 2.548 98 H HA 0.247 4.803 4.556 0.000 0.000 0.268 98 H C 0.350 175.816 175.328 0.229 0.000 0.975 98 H CA 0.058 56.255 56.048 0.249 0.000 1.195 98 H CB -0.125 29.780 29.762 0.237 0.000 1.397 98 H HN 0.461 nan 8.280 nan 0.000 0.572 99 D N 0.556 121.073 120.400 0.195 0.000 2.533 99 D HA 0.233 4.873 4.640 0.000 0.000 0.236 99 D C 0.907 177.264 176.300 0.095 0.000 1.137 99 D CA 1.718 55.805 54.000 0.145 0.000 0.867 99 D CB 0.365 41.285 40.800 0.200 0.000 1.170 99 D HN 0.549 nan 8.370 nan 0.000 0.474 100 G N 2.814 111.605 108.800 -0.015 0.000 2.306 100 G HA2 -0.129 3.831 3.960 0.000 0.000 0.262 100 G HA3 -0.129 3.831 3.960 0.000 0.000 0.262 100 G C -1.035 173.827 174.900 -0.064 0.000 1.263 100 G CA -0.815 44.284 45.100 -0.002 0.000 1.088 100 G HN 0.605 nan 8.290 nan 0.000 0.489 101 N N 0.026 118.709 118.700 -0.028 0.000 2.473 101 N HA 0.692 5.433 4.740 0.000 0.000 0.291 101 N C -1.199 174.206 175.510 -0.174 0.000 1.083 101 N CA 0.012 53.103 53.050 0.069 0.000 0.951 101 N CB 1.297 39.855 38.487 0.117 0.000 1.164 101 N HN 0.468 nan 8.380 nan 0.000 0.480 102 Y N 0.170 120.547 120.300 0.130 0.000 2.536 102 Y HA 0.551 5.101 4.550 0.000 0.000 0.347 102 Y C -0.395 175.627 175.900 0.202 0.000 1.000 102 Y CA -1.098 57.108 58.100 0.178 0.000 1.051 102 Y CB 1.947 40.535 38.460 0.213 0.000 1.259 102 Y HN 0.265 nan 8.280 nan 0.000 0.468 103 L N 2.320 123.754 121.223 0.352 0.000 2.381 103 L HA 0.576 4.916 4.340 0.000 0.000 0.274 103 L C -1.358 175.529 176.870 0.028 0.000 0.988 103 L CA -0.624 54.302 54.840 0.145 0.000 0.824 103 L CB 1.382 43.462 42.059 0.036 0.000 1.263 103 L HN 0.833 nan 8.230 nan 0.000 0.410 104 C N 5.997 125.056 119.300 -0.401 0.000 2.239 104 C HA 0.568 5.028 4.460 0.000 0.000 0.325 104 C C 0.341 175.030 174.990 -0.503 0.000 1.231 104 C CA -0.593 57.874 59.018 -0.918 0.000 1.652 104 C CB -0.451 26.379 27.740 -1.516 0.000 2.284 104 C HN 0.865 nan 8.230 nan 0.000 0.499 105 R N 5.257 125.564 120.500 -0.322 0.000 2.221 105 R HA 0.552 4.892 4.340 0.000 0.000 0.327 105 R C -0.534 175.573 176.300 -0.323 0.000 1.033 105 R CA 0.111 56.059 56.100 -0.253 0.000 0.887 105 R CB 1.017 31.279 30.300 -0.064 0.000 1.057 105 R HN 0.709 nan 8.270 nan 0.000 0.455 106 M N 2.959 122.324 119.600 -0.392 0.000 2.181 106 M HA 0.351 4.831 4.480 0.000 0.000 0.323 106 M C -0.525 175.582 176.300 -0.322 0.000 1.004 106 M CA -0.329 54.763 55.300 -0.347 0.000 0.941 106 M CB 2.045 34.466 32.600 -0.298 0.000 1.579 106 M HN 0.228 nan 8.290 nan 0.000 0.427 107 K N 4.330 124.704 120.400 -0.043 0.000 2.426 107 K HA 0.681 5.001 4.320 0.000 0.000 0.254 107 K C -2.063 174.682 176.600 0.242 0.000 0.936 107 K CA -0.525 55.804 56.287 0.070 0.000 0.801 107 K CB 1.775 34.249 32.500 -0.043 0.000 1.139 107 K HN 0.794 nan 8.250 nan 0.000 0.424 108 L N 4.652 126.096 121.223 0.368 0.000 2.446 108 L HA 0.401 4.741 4.340 0.000 0.000 0.268 108 L C 0.278 177.224 176.870 0.126 0.000 0.975 108 L CA 0.097 55.051 54.840 0.191 0.000 0.848 108 L CB 1.457 43.562 42.059 0.076 0.000 1.225 108 L HN 1.100 nan 8.230 nan 0.000 0.410 109 G N 3.404 112.243 108.800 0.065 0.000 2.527 109 G HA2 -0.293 3.668 3.960 0.000 0.000 0.268 109 G HA3 -0.293 3.668 3.960 0.000 0.000 0.268 109 G C 0.339 175.262 174.900 0.039 0.000 1.175 109 G CA 0.390 45.516 45.100 0.043 0.000 0.962 109 G HN 0.691 nan 8.290 nan 0.000 0.560 110 E N 0.541 120.763 120.200 0.037 0.000 2.437 110 E HA 0.286 4.636 4.350 0.000 0.000 0.189 110 E C 0.676 177.303 176.600 0.045 0.000 1.054 110 E CA 0.512 56.928 56.400 0.027 0.000 0.874 110 E CB 0.334 30.044 29.700 0.016 0.000 1.011 110 E HN 0.338 nan 8.360 nan 0.000 0.474 111 T N 0.278 114.889 114.554 0.095 0.000 2.925 111 T HA 0.308 4.658 4.350 0.000 0.000 0.285 111 T C -0.969 173.830 174.700 0.165 0.000 1.021 111 T CA -0.436 61.752 62.100 0.147 0.000 1.042 111 T CB 1.381 70.383 68.868 0.223 0.000 1.037 111 T HN -0.052 nan 8.240 nan 0.000 0.481 112 E N 1.725 121.940 120.200 0.025 0.000 2.363 112 E HA 0.549 4.899 4.350 0.000 0.000 0.281 112 E C -1.958 174.381 176.600 -0.435 0.000 0.953 112 E CA -0.588 55.677 56.400 -0.225 0.000 0.778 112 E CB 2.378 31.985 29.700 -0.154 0.000 1.220 112 E HN 0.401 nan 8.360 nan 0.000 0.431 113 V N 1.981 121.435 119.914 -0.767 0.000 2.760 113 V HA 0.519 4.640 4.120 0.000 0.000 0.309 113 V C -0.483 175.254 176.094 -0.595 0.000 1.077 113 V CA -0.535 61.304 62.300 -0.769 0.000 0.910 113 V CB 2.265 33.282 31.823 -1.343 0.000 1.008 113 V HN 0.845 nan 8.190 nan 0.000 0.424 114 T N 1.432 115.735 114.554 -0.417 0.000 2.893 114 T HA 0.724 5.074 4.350 0.000 0.000 0.291 114 T C -0.963 173.559 174.700 -0.297 0.000 1.028 114 T CA -0.846 61.052 62.100 -0.337 0.000 0.995 114 T CB 2.332 71.045 68.868 -0.259 0.000 1.051 114 T HN 0.539 nan 8.240 nan 0.000 0.470 115 K N 1.551 121.782 120.400 -0.282 0.000 2.422 115 K HA 0.331 4.651 4.320 0.000 0.000 0.251 115 K C -1.272 175.251 176.600 -0.129 0.000 0.933 115 K CA -0.544 55.613 56.287 -0.215 0.000 0.798 115 K CB 2.712 35.059 32.500 -0.254 0.000 1.238 115 K HN 0.848 nan 8.250 nan 0.000 0.428 116 Q N 2.331 122.104 119.800 -0.046 0.000 2.271 116 Q HA 0.235 4.575 4.340 0.000 0.000 0.258 116 Q C -1.220 174.854 176.000 0.122 0.000 0.936 116 Q CA -0.465 55.368 55.803 0.050 0.000 0.909 116 Q CB 1.509 30.268 28.738 0.037 0.000 1.253 116 Q HN 0.425 nan 8.270 nan 0.000 0.440 117 E N 1.170 121.513 120.200 0.238 0.000 2.312 117 E HA 0.324 4.674 4.350 0.000 0.000 0.267 117 E C -1.838 174.968 176.600 0.344 0.000 0.894 117 E CA -0.616 55.949 56.400 0.275 0.000 0.773 117 E CB 1.479 31.369 29.700 0.317 0.000 1.241 117 E HN 0.504 nan 8.360 nan 0.000 0.432 118 H N 1.570 120.758 119.070 0.197 0.000 2.529 118 H HA 0.579 5.135 4.556 0.000 0.000 0.348 118 H C -1.594 173.846 175.328 0.187 0.000 1.079 118 H CA -0.852 55.321 56.048 0.208 0.000 1.198 118 H CB 0.843 30.681 29.762 0.127 0.000 1.521 118 H HN 0.300 nan 8.280 nan 0.000 0.514 119 L N 4.331 125.395 121.223 -0.264 0.000 2.280 119 L HA 0.453 4.793 4.340 0.000 0.000 0.287 119 L C -0.823 175.849 176.870 -0.331 0.000 1.023 119 L CA -0.038 54.690 54.840 -0.187 0.000 0.819 119 L CB 1.305 43.355 42.059 -0.015 0.000 1.212 119 L HN 0.615 nan 8.230 nan 0.000 0.420 120 S N 4.238 119.876 115.700 -0.105 0.000 2.416 120 S HA 0.470 4.940 4.470 0.000 0.000 0.287 120 S C -0.259 174.340 174.600 -0.002 0.000 1.139 120 S CA -0.556 57.663 58.200 0.031 0.000 1.058 120 S CB 0.783 64.047 63.200 0.107 0.000 0.967 120 S HN 0.419 nan 8.310 nan 0.000 0.495 121 V N 4.607 124.561 119.914 0.067 0.000 2.439 121 V HA 0.448 4.568 4.120 0.000 0.000 0.282 121 V C -0.080 176.083 176.094 0.115 0.000 1.039 121 V CA -0.573 61.760 62.300 0.055 0.000 0.913 121 V CB 1.457 33.321 31.823 0.070 0.000 0.983 121 V HN 0.607 nan 8.190 nan 0.000 0.460 122 V N 4.775 124.658 119.914 -0.052 0.000 2.443 122 V HA 0.397 4.517 4.120 0.000 0.000 0.293 122 V C -0.084 176.069 176.094 0.098 0.000 1.021 122 V CA -0.921 61.333 62.300 -0.077 0.000 0.848 122 V CB 1.735 33.249 31.823 -0.515 0.000 0.998 122 V HN 0.873 nan 8.190 nan 0.000 0.424 123 K N 6.663 127.184 120.400 0.203 0.000 2.262 123 K HA 0.452 4.773 4.320 0.000 0.000 0.282 123 K C -2.571 174.159 176.600 0.218 0.000 1.066 123 K CA -1.841 54.570 56.287 0.207 0.000 0.901 123 K CB 1.397 33.999 32.500 0.171 0.000 1.089 123 K HN 0.333 nan 8.250 nan 0.000 0.476 124 P HA -0.101 nan 4.420 nan 0.000 0.267 124 P C -0.720 176.658 177.300 0.129 0.000 1.200 124 P CA -0.336 62.890 63.100 0.211 0.000 0.772 124 P CB 0.226 32.013 31.700 0.144 0.000 0.855 125 L N 0.743 122.029 121.223 0.105 0.000 2.439 125 L HA 0.463 4.803 4.340 0.000 0.000 0.269 125 L C -0.057 176.847 176.870 0.058 0.000 1.179 125 L CA 0.723 55.610 54.840 0.078 0.000 0.828 125 L CB -0.595 41.505 42.059 0.068 0.000 1.106 125 L HN 0.170 nan 8.230 nan 0.000 0.467 126 T N 4.925 119.509 114.554 0.050 0.000 2.772 126 T HA 0.510 4.860 4.350 0.000 0.000 0.288 126 T C -0.357 174.360 174.700 0.029 0.000 0.994 126 T CA -0.207 61.915 62.100 0.037 0.000 0.951 126 T CB 0.902 69.791 68.868 0.034 0.000 0.933 126 T HN 0.710 nan 8.240 nan 0.000 0.447 127 L N 3.487 124.724 121.223 0.024 0.000 2.257 127 L HA 0.560 4.901 4.340 0.000 0.000 0.290 127 L C -0.308 176.576 176.870 0.024 0.000 1.044 127 L CA -0.071 54.777 54.840 0.013 0.000 0.810 127 L CB 0.707 42.771 42.059 0.009 0.000 1.193 127 L HN 0.554 nan 8.230 nan 0.000 0.425 128 S N 4.099 119.814 115.700 0.026 0.000 2.472 128 S HA 0.641 5.111 4.470 0.000 0.000 0.303 128 S C -0.666 173.981 174.600 0.078 0.000 1.099 128 S CA -0.685 57.546 58.200 0.053 0.000 1.077 128 S CB 1.822 65.052 63.200 0.050 0.000 1.031 128 S HN 0.517 nan 8.310 nan 0.000 0.487 129 V N 1.347 121.338 119.914 0.128 0.000 2.555 129 V HA 0.849 4.969 4.120 0.000 0.000 0.302 129 V C -0.854 175.401 176.094 0.267 0.000 1.038 129 V CA -0.595 61.825 62.300 0.201 0.000 0.887 129 V CB 1.295 33.267 31.823 0.248 0.000 0.991 129 V HN 1.043 nan 8.190 nan 0.000 0.434 130 H N 2.532 121.666 119.070 0.107 0.000 3.046 130 H HA 0.788 5.344 4.556 0.000 0.000 0.363 130 H C -0.696 174.573 175.328 -0.098 0.000 1.203 130 H CA 0.409 56.488 56.048 0.052 0.000 1.169 130 H CB 2.287 32.078 29.762 0.047 0.000 1.851 130 H HN 1.192 nan 8.280 nan 0.000 0.546 131 S N 3.221 118.441 115.700 -0.800 0.000 2.599 131 S HA 0.597 5.067 4.470 0.000 0.000 0.294 131 S C -0.961 173.215 174.600 -0.707 0.000 1.094 131 S CA -0.858 56.876 58.200 -0.777 0.000 0.931 131 S CB 2.232 64.752 63.200 -1.133 0.000 1.093 131 S HN 0.766 nan 8.310 nan 0.000 0.488 132 E N 0.816 120.749 120.200 -0.446 0.000 2.307 132 E HA 0.289 4.639 4.350 0.000 0.000 0.280 132 E C -0.667 175.822 176.600 -0.184 0.000 0.900 132 E CA -0.668 55.584 56.400 -0.248 0.000 0.790 132 E CB 1.411 31.033 29.700 -0.130 0.000 1.261 132 E HN 0.854 nan 8.360 nan 0.000 0.405 133 R N 1.876 122.322 120.500 -0.089 0.000 2.641 133 R HA 0.330 4.670 4.340 0.000 0.000 0.269 133 R C 0.050 176.385 176.300 0.058 0.000 1.074 133 R CA -0.364 55.742 56.100 0.009 0.000 1.133 133 R CB 0.524 30.926 30.300 0.169 0.000 1.029 133 R HN 0.401 nan 8.270 nan 0.000 0.488 134 S N 0.923 116.655 115.700 0.053 0.000 2.584 134 S HA -0.013 4.457 4.470 0.000 0.000 0.270 134 S C 0.427 175.014 174.600 -0.023 0.000 1.346 134 S CA -0.485 57.718 58.200 0.005 0.000 1.018 134 S CB 1.282 64.460 63.200 -0.037 0.000 0.899 134 S HN 0.831 nan 8.310 nan 0.000 0.542 135 Q N -0.380 119.371 119.800 -0.080 0.000 2.245 135 Q HA 0.409 4.749 4.340 0.000 0.000 0.236 135 Q C -1.028 174.823 176.000 -0.249 0.000 0.842 135 Q CA 0.075 55.773 55.803 -0.174 0.000 0.945 135 Q CB 0.695 29.466 28.738 0.055 0.000 1.122 135 Q HN 0.728 nan 8.270 nan 0.000 0.506 136 F N 0.448 120.221 119.950 -0.295 0.000 2.635 136 F HA 0.291 4.818 4.527 0.000 0.000 0.314 136 F C -2.170 173.531 175.800 -0.165 0.000 1.119 136 F CA -1.686 56.172 58.000 -0.237 0.000 1.000 136 F CB 1.575 40.491 39.000 -0.140 0.000 1.278 136 F HN -0.192 nan 8.300 nan 0.000 0.446 137 P HA 0.073 nan 4.420 nan 0.000 0.226 137 P C -0.944 175.853 177.300 -0.838 0.000 1.153 137 P CA 1.102 63.352 63.100 -1.417 0.000 0.777 137 P CB 0.040 31.226 31.700 -0.857 0.000 0.794 138 D N -1.986 118.066 120.400 -0.580 0.000 2.825 138 D HA 0.200 4.840 4.640 0.000 0.000 0.327 138 D C -0.639 175.330 176.300 -0.552 0.000 1.277 138 D CA -0.776 52.917 54.000 -0.511 0.000 0.950 138 D CB -0.407 40.278 40.800 -0.192 0.000 1.438 138 D HN -0.178 nan 8.370 nan 0.000 0.526 139 F N -0.137 119.820 119.950 0.011 0.000 2.708 139 F HA 0.272 4.799 4.527 0.000 0.000 0.300 139 F C 1.796 177.674 175.800 0.129 0.000 1.118 139 F CA -0.175 57.864 58.000 0.066 0.000 1.307 139 F CB 0.613 39.655 39.000 0.070 0.000 0.986 139 F HN 0.369 nan 8.300 nan 0.000 0.522 140 S N -1.298 114.533 115.700 0.219 0.000 2.524 140 S HA 0.150 4.620 4.470 0.000 0.000 0.216 140 S C 0.386 175.219 174.600 0.389 0.000 0.987 140 S CA -0.064 58.282 58.200 0.243 0.000 0.909 140 S CB -0.269 62.990 63.200 0.099 0.000 0.781 140 S HN -0.042 nan 8.310 nan 0.000 0.521 141 V N 3.473 123.537 119.914 0.250 0.000 2.383 141 V HA 0.382 4.502 4.120 0.000 0.000 0.275 141 V C -0.067 176.034 176.094 0.011 0.000 1.036 141 V CA -0.748 61.655 62.300 0.172 0.000 0.889 141 V CB 1.375 33.222 31.823 0.040 0.000 0.985 141 V HN 0.493 nan 8.190 nan 0.000 0.459 142 L N 5.351 126.416 121.223 -0.264 0.000 2.260 142 L HA 0.419 4.759 4.340 0.000 0.000 0.289 142 L C 0.121 176.705 176.870 -0.477 0.000 1.057 142 L CA 0.347 54.785 54.840 -0.670 0.000 0.811 142 L CB 1.415 42.528 42.059 -1.576 0.000 1.184 142 L HN 0.668 nan 8.230 nan 0.000 0.429 143 T N 4.544 118.875 114.554 -0.371 0.000 2.753 143 T HA 0.225 4.575 4.350 0.000 0.000 0.297 143 T C -0.149 174.320 174.700 -0.386 0.000 0.981 143 T CA -0.170 61.740 62.100 -0.316 0.000 0.956 143 T CB 1.605 70.363 68.868 -0.183 0.000 0.936 143 T HN 0.389 nan 8.240 nan 0.000 0.463 144 V N 5.031 124.667 119.914 -0.463 0.000 2.407 144 V HA 0.487 4.607 4.120 0.000 0.000 0.278 144 V C 0.003 176.045 176.094 -0.087 0.000 1.037 144 V CA -0.136 61.906 62.300 -0.430 0.000 0.900 144 V CB 1.435 32.875 31.823 -0.638 0.000 0.983 144 V HN 0.933 nan 8.190 nan 0.000 0.459 145 T N 6.091 120.696 114.554 0.085 0.000 2.794 145 T HA 0.374 4.724 4.350 0.000 0.000 0.280 145 T C -0.677 174.214 174.700 0.318 0.000 0.987 145 T CA -0.260 61.981 62.100 0.236 0.000 0.993 145 T CB 0.975 69.931 68.868 0.146 0.000 0.939 145 T HN 0.803 nan 8.240 nan 0.000 0.449 146 c N 4.111 122.884 118.600 0.289 0.000 2.340 146 c HA 0.725 5.295 4.570 0.000 0.000 0.323 146 c C -0.100 173.976 174.090 -0.024 0.000 1.260 146 c CA -0.249 56.096 56.329 0.026 0.000 1.464 146 c CB -0.296 41.950 42.510 -0.440 0.000 2.156 146 c HN 0.948 nan 8.230 nan 0.000 0.476 147 T N 5.086 119.633 114.554 -0.012 0.000 2.792 147 T HA 0.551 4.901 4.350 0.000 0.000 0.280 147 T C -0.715 173.975 174.700 -0.016 0.000 0.990 147 T CA -0.387 61.711 62.100 -0.005 0.000 0.960 147 T CB 1.498 70.380 68.868 0.022 0.000 0.939 147 T HN 0.513 nan 8.240 nan 0.000 0.439 148 V N 4.465 124.369 119.914 -0.017 0.000 2.378 148 V HA 0.446 4.566 4.120 0.000 0.000 0.288 148 V C 0.021 176.130 176.094 0.025 0.000 1.016 148 V CA -1.016 61.285 62.300 0.002 0.000 0.840 148 V CB 1.488 33.310 31.823 -0.003 0.000 0.994 148 V HN 0.848 nan 8.190 nan 0.000 0.431 149 N N 3.828 122.550 118.700 0.037 0.000 2.421 149 N HA 0.803 5.543 4.740 0.000 0.000 0.285 149 N C -0.642 174.912 175.510 0.073 0.000 1.027 149 N CA 0.195 53.277 53.050 0.053 0.000 0.918 149 N CB 2.172 40.687 38.487 0.047 0.000 1.152 149 N HN 0.848 nan 8.380 nan 0.000 0.485 150 A N 2.351 125.230 122.820 0.099 0.000 2.511 150 A HA 0.679 5.000 4.320 0.000 0.000 0.293 150 A C -2.177 175.523 177.584 0.194 0.000 1.098 150 A CA -0.635 51.476 52.037 0.124 0.000 0.643 150 A CB 0.957 20.012 19.000 0.092 0.000 1.302 150 A HN 0.574 nan 8.150 nan 0.000 0.446 151 F N 0.229 120.182 119.950 0.004 0.000 2.604 151 F HA 0.651 5.178 4.527 0.000 0.000 0.316 151 F C -2.294 173.456 175.800 -0.083 0.000 1.136 151 F CA -1.621 56.354 58.000 -0.042 0.000 0.989 151 F CB 2.819 41.795 39.000 -0.040 0.000 1.258 151 F HN 0.295 nan 8.300 nan 0.000 0.451 152 P HA 0.040 nan 4.420 nan 0.000 0.228 152 P C -0.413 176.367 177.300 -0.866 0.000 1.166 152 P CA 1.150 63.253 63.100 -1.662 0.000 0.812 152 P CB 0.360 31.086 31.700 -1.623 0.000 0.857 153 H N 0.457 119.376 119.070 -0.251 0.000 2.336 153 H HA 0.297 4.853 4.556 0.000 0.000 0.230 153 H C -2.291 173.028 175.328 -0.014 0.000 1.426 153 H CA -2.291 53.690 56.048 -0.112 0.000 1.359 153 H CB 0.543 30.245 29.762 -0.100 0.000 1.555 153 H HN 0.176 nan 8.280 nan 0.000 0.512 154 P HA -0.016 nan 4.420 nan 0.000 0.271 154 P C -0.410 176.977 177.300 0.145 0.000 1.218 154 P CA 0.466 63.631 63.100 0.108 0.000 0.780 154 P CB 1.511 33.257 31.700 0.077 0.000 0.901 155 H N 0.496 119.574 119.070 0.013 0.000 3.038 155 H HA 0.445 5.001 4.556 0.000 0.000 0.362 155 H C -1.954 173.355 175.328 -0.032 0.000 1.167 155 H CA -0.639 55.406 56.048 -0.006 0.000 1.197 155 H CB 1.974 31.731 29.762 -0.008 0.000 1.840 155 H HN 0.072 nan 8.280 nan 0.000 0.540 156 V N 4.587 124.193 119.914 -0.513 0.000 2.709 156 V HA 0.374 4.494 4.120 0.000 0.000 0.308 156 V C -0.518 175.327 176.094 -0.415 0.000 1.062 156 V CA -0.691 61.399 62.300 -0.350 0.000 0.901 156 V CB 1.980 33.640 31.823 -0.271 0.000 1.003 156 V HN 0.741 nan 8.190 nan 0.000 0.425 157 Q N 2.868 122.498 119.800 -0.282 0.000 2.281 157 Q HA 0.336 4.676 4.340 0.000 0.000 0.263 157 Q C -2.079 173.784 176.000 -0.228 0.000 0.989 157 Q CA -0.558 55.148 55.803 -0.162 0.000 0.852 157 Q CB 1.920 30.669 28.738 0.019 0.000 1.337 157 Q HN 0.751 nan 8.270 nan 0.000 0.418 158 W N 4.447 125.735 121.300 -0.020 0.000 2.272 158 W HA 0.422 5.083 4.660 0.000 0.000 0.318 158 W C -0.359 176.152 176.519 -0.013 0.000 1.255 158 W CA -0.441 56.893 57.345 -0.019 0.000 1.200 158 W CB 0.745 30.196 29.460 -0.016 0.000 1.170 158 W HN 0.432 nan 8.180 nan 0.000 0.549 159 L N 4.759 126.156 121.223 0.290 0.000 2.322 159 L HA 0.352 4.692 4.340 0.000 0.000 0.281 159 L C 1.053 178.027 176.870 0.174 0.000 1.014 159 L CA -0.797 54.145 54.840 0.170 0.000 0.815 159 L CB 1.515 43.613 42.059 0.065 0.000 1.247 159 L HN 0.600 nan 8.230 nan 0.000 0.421 160 M N 1.623 121.304 119.600 0.135 0.000 2.334 160 M HA 0.115 4.595 4.480 0.000 0.000 0.266 160 M C -1.611 174.652 176.300 -0.060 0.000 1.082 160 M CA 0.292 55.670 55.300 0.129 0.000 1.141 160 M CB -0.206 32.546 32.600 0.253 0.000 1.380 160 M HN 0.425 nan 8.290 nan 0.000 0.440 176 M N 2.110 121.730 119.600 0.034 0.000 2.264 176 M HA 0.443 4.923 4.480 0.000 0.000 0.352 176 M C -0.658 175.666 176.300 0.040 0.000 1.173 176 M CA -0.187 55.132 55.300 0.032 0.000 1.075 176 M CB 1.210 33.825 32.600 0.025 0.000 1.621 176 M HN 0.285 nan 8.290 nan 0.000 0.457 177 K N 3.331 123.751 120.400 0.034 0.000 2.211 177 K HA 0.269 4.589 4.320 0.000 0.000 0.275 177 K C -0.844 175.767 176.600 0.018 0.000 1.024 177 K CA -0.353 55.954 56.287 0.033 0.000 0.887 177 K CB 1.168 33.686 32.500 0.030 0.000 1.084 177 K HN 0.643 nan 8.250 nan 0.000 0.463 178 E N 1.961 122.170 120.200 0.015 0.000 2.280 178 E HA 0.132 4.482 4.350 0.000 0.000 0.264 178 E C 0.876 177.467 176.600 -0.015 0.000 1.064 178 E CA -0.387 56.015 56.400 0.003 0.000 0.900 178 E CB 0.895 30.600 29.700 0.008 0.000 1.123 178 E HN 0.229 nan 8.360 nan 0.000 0.418 179 K N 1.147 121.538 120.400 -0.016 0.000 2.113 179 K HA -0.171 4.149 4.320 0.000 0.000 0.208 179 K C 0.757 177.331 176.600 -0.043 0.000 1.047 179 K CA 1.666 57.938 56.287 -0.025 0.000 0.928 179 K CB -0.057 32.433 32.500 -0.018 0.000 0.716 179 K HN 0.545 nan 8.250 nan 0.000 0.446 180 D N -1.766 118.606 120.400 -0.047 0.000 2.340 180 D HA 0.009 4.649 4.640 0.000 0.000 0.220 180 D C 1.101 177.325 176.300 -0.126 0.000 1.039 180 D CA 0.956 54.911 54.000 -0.074 0.000 0.866 180 D CB 0.073 40.840 40.800 -0.055 0.000 0.913 180 D HN 0.292 nan 8.370 nan 0.000 0.523 181 G N 0.219 108.952 108.800 -0.111 0.000 2.195 181 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 181 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 181 G C 0.453 175.261 174.900 -0.153 0.000 0.984 181 G CA 0.398 45.402 45.100 -0.160 0.000 0.633 181 G HN 0.808 nan 8.290 nan 0.000 0.525 182 S N 0.076 115.731 115.700 -0.075 0.000 2.608 182 S HA 0.739 5.209 4.470 0.000 0.000 0.261 182 S C -0.077 174.589 174.600 0.110 0.000 1.314 182 S CA -0.340 57.897 58.200 0.060 0.000 0.992 182 S CB 1.799 65.040 63.200 0.068 0.000 0.935 182 S HN 0.632 nan 8.310 nan 0.000 0.564 183 L N 1.475 122.798 121.223 0.168 0.000 2.365 183 L HA 0.589 4.929 4.340 0.000 0.000 0.273 183 L C -0.083 176.840 176.870 0.089 0.000 1.000 183 L CA -0.290 54.626 54.840 0.127 0.000 0.819 183 L CB 1.667 43.819 42.059 0.155 0.000 1.284 183 L HN 0.865 nan 8.230 nan 0.000 0.418 184 S N 1.590 117.327 115.700 0.061 0.000 2.472 184 S HA 0.781 5.251 4.470 0.000 0.000 0.303 184 S C -0.825 173.794 174.600 0.031 0.000 1.099 184 S CA -0.528 57.697 58.200 0.043 0.000 1.077 184 S CB 2.308 65.528 63.200 0.033 0.000 1.031 184 S HN 0.383 nan 8.310 nan 0.000 0.487 185 V N 2.352 122.277 119.914 0.017 0.000 2.709 185 V HA 0.928 5.048 4.120 0.000 0.000 0.308 185 V C -1.048 175.038 176.094 -0.013 0.000 1.062 185 V CA -0.488 61.811 62.300 -0.001 0.000 0.901 185 V CB 1.636 33.448 31.823 -0.019 0.000 1.003 185 V HN 1.040 nan 8.190 nan 0.000 0.425 186 A N 5.363 128.180 122.820 -0.004 0.000 2.422 186 A HA 0.908 5.229 4.320 0.000 0.000 0.302 186 A C -1.539 176.064 177.584 0.031 0.000 1.041 186 A CA -0.535 51.509 52.037 0.012 0.000 0.708 186 A CB 2.147 21.167 19.000 0.035 0.000 1.257 186 A HN 1.089 nan 8.150 nan 0.000 0.414 187 V N 2.171 122.128 119.914 0.072 0.000 2.709 187 V HA 0.405 4.525 4.120 0.000 0.000 0.308 187 V C -1.221 175.069 176.094 0.328 0.000 1.062 187 V CA -0.787 61.607 62.300 0.157 0.000 0.901 187 V CB 2.152 34.054 31.823 0.132 0.000 1.003 187 V HN 0.913 nan 8.190 nan 0.000 0.425 188 D N 3.321 123.842 120.400 0.201 0.000 2.198 188 D HA 0.501 5.141 4.640 0.000 0.000 0.245 188 D C -0.616 175.652 176.300 -0.053 0.000 1.079 188 D CA -0.185 53.873 54.000 0.096 0.000 0.854 188 D CB 2.201 43.009 40.800 0.013 0.000 1.148 188 D HN 0.305 nan 8.370 nan 0.000 0.456 189 L N 1.818 122.827 121.223 -0.357 0.000 2.298 189 L HA 0.313 4.653 4.340 0.000 0.000 0.284 189 L C -0.496 176.138 176.870 -0.393 0.000 1.013 189 L CA -0.262 54.256 54.840 -0.537 0.000 0.824 189 L CB 1.372 42.726 42.059 -1.175 0.000 1.221 189 L HN 0.106 nan 8.230 nan 0.000 0.418 190 S N 6.025 121.580 115.700 -0.242 0.000 2.489 190 S HA 0.576 5.047 4.470 0.000 0.000 0.277 190 S C -0.349 174.151 174.600 -0.166 0.000 1.230 190 S CA -0.371 57.714 58.200 -0.192 0.000 1.053 190 S CB 0.380 63.512 63.200 -0.113 0.000 0.955 190 S HN 0.494 nan 8.310 nan 0.000 0.488 191 L N 6.246 127.365 121.223 -0.173 0.000 2.318 191 L HA 0.406 4.746 4.340 0.000 0.000 0.277 191 L C -2.165 174.761 176.870 0.093 0.000 1.008 191 L CA -2.184 52.611 54.840 -0.075 0.000 0.846 191 L CB 1.478 43.440 42.059 -0.162 0.000 1.220 191 L HN 0.360 nan 8.230 nan 0.000 0.423 192 P HA 0.049 nan 4.420 nan 0.000 0.272 192 P C -0.685 176.764 177.300 0.248 0.000 1.223 192 P CA -0.369 62.819 63.100 0.148 0.000 0.784 192 P CB 0.874 32.607 31.700 0.054 0.000 0.923 193 K N 2.824 123.331 120.400 0.178 0.000 2.451 193 K HA 0.136 4.457 4.320 0.000 0.000 0.280 193 K C -1.579 175.008 176.600 -0.021 0.000 1.020 193 K CA -0.825 55.446 56.287 -0.026 0.000 1.008 193 K CB -0.377 32.024 32.500 -0.164 0.000 0.917 193 K HN 0.462 nan 8.250 nan 0.000 0.478 194 P HA 0.131 nan 4.420 nan 0.000 0.286 194 P C -0.922 176.441 177.300 0.104 0.000 1.269 194 P CA -0.518 62.539 63.100 -0.072 0.000 0.787 194 P CB 0.505 32.176 31.700 -0.048 0.000 0.920 195 W N 1.793 123.115 121.300 0.037 0.000 2.381 195 W HA 0.043 4.703 4.660 0.000 0.000 0.321 195 W C 1.218 177.799 176.519 0.104 0.000 1.407 195 W CA -0.078 57.300 57.345 0.054 0.000 1.274 195 W CB -0.837 28.653 29.460 0.051 0.000 1.310 195 W HN 0.577 nan 8.180 nan 0.000 0.551 196 H N 3.713 122.904 119.070 0.201 0.000 3.775 196 H HA 0.040 4.596 4.556 0.000 0.000 0.200 196 H C -0.503 174.884 175.328 0.099 0.000 1.655 196 H CA -0.408 55.703 56.048 0.105 0.000 1.359 196 H CB -0.151 29.641 29.762 0.049 0.000 1.643 196 H HN -0.045 nan 8.280 nan 0.000 0.706 197 L N 4.006 125.316 121.223 0.145 0.000 2.312 197 L HA 0.276 4.616 4.340 0.000 0.000 0.281 197 L C -1.594 175.285 176.870 0.014 0.000 1.070 197 L CA -2.009 52.884 54.840 0.089 0.000 0.805 197 L CB 0.954 43.124 42.059 0.185 0.000 1.174 197 L HN 0.471 nan 8.230 nan 0.000 0.434 198 P HA 0.440 nan 4.420 nan 0.000 0.286 198 P C -1.185 176.114 177.300 -0.002 0.000 1.261 198 P CA -0.455 62.657 63.100 0.021 0.000 0.821 198 P CB 1.545 33.258 31.700 0.022 0.000 1.013 199 V N -1.418 118.544 119.914 0.081 0.000 2.581 199 V HA 0.753 4.873 4.120 0.000 0.000 0.303 199 V C -0.102 176.190 176.094 0.330 0.000 1.041 199 V CA -0.498 61.884 62.300 0.137 0.000 0.907 199 V CB 1.410 33.235 31.823 0.004 0.000 0.994 199 V HN 0.721 nan 8.190 nan 0.000 0.442 200 T N 3.788 118.531 114.554 0.315 0.000 2.824 200 T HA 0.430 4.780 4.350 0.000 0.000 0.282 200 T C -0.548 174.193 174.700 0.068 0.000 0.993 200 T CA -0.352 61.850 62.100 0.170 0.000 0.967 200 T CB 0.933 69.795 68.868 -0.011 0.000 0.960 200 T HN 1.215 nan 8.240 nan 0.000 0.441 201 c N 6.182 124.633 118.600 -0.248 0.000 2.307 201 c HA 0.751 5.321 4.570 0.000 0.000 0.340 201 c C -0.218 173.656 174.090 -0.360 0.000 1.275 201 c CA -0.403 55.506 56.329 -0.699 0.000 1.811 201 c CB -0.869 41.038 42.510 -1.005 0.000 2.372 201 c HN 0.749 nan 8.230 nan 0.000 0.531 202 V N 6.905 126.644 119.914 -0.292 0.000 2.333 202 V HA 0.575 4.695 4.120 0.000 0.000 0.274 202 V C 0.991 177.072 176.094 -0.022 0.000 1.028 202 V CA 0.074 62.323 62.300 -0.085 0.000 0.851 202 V CB 1.040 32.837 31.823 -0.044 0.000 1.000 202 V HN 1.104 nan 8.190 nan 0.000 0.456 203 G N 4.416 113.241 108.800 0.041 0.000 2.356 203 G HA2 0.663 4.623 3.960 0.000 0.000 0.322 203 G HA3 0.663 4.623 3.960 0.000 0.000 0.322 203 G C -0.691 174.260 174.900 0.086 0.000 1.125 203 G CA -0.543 44.579 45.100 0.037 0.000 0.885 203 G HN 0.595 nan 8.290 nan 0.000 0.467 204 K N 0.730 121.195 120.400 0.109 0.000 2.477 204 K HA 0.369 4.689 4.320 0.000 0.000 0.255 204 K C -1.354 175.302 176.600 0.093 0.000 0.952 204 K CA -1.013 55.330 56.287 0.094 0.000 0.826 204 K CB 2.333 34.878 32.500 0.075 0.000 1.331 204 K HN 0.428 nan 8.250 nan 0.000 0.437 205 N N 2.535 121.279 118.700 0.074 0.000 2.640 205 N HA 0.130 4.870 4.740 0.000 0.000 0.262 205 N C -0.911 174.637 175.510 0.064 0.000 1.174 205 N CA 0.078 53.173 53.050 0.075 0.000 0.791 205 N CB 0.267 38.797 38.487 0.071 0.000 1.279 205 N HN 0.657 nan 8.380 nan 0.000 0.535 206 D N 1.014 121.458 120.400 0.072 0.000 3.927 206 D HA -0.313 4.327 4.640 0.000 0.000 0.142 206 D C 0.532 176.849 176.300 0.027 0.000 0.830 206 D CA 1.480 55.511 54.000 0.051 0.000 1.091 206 D CB -0.268 40.571 40.800 0.064 0.000 0.495 206 D HN 0.550 nan 8.370 nan 0.000 0.489 207 K N 1.485 121.905 120.400 0.033 0.000 2.365 207 K HA 0.032 4.352 4.320 0.000 0.000 0.197 207 K C 0.904 177.526 176.600 0.037 0.000 1.042 207 K CA 0.160 56.464 56.287 0.029 0.000 0.987 207 K CB 0.103 32.622 32.500 0.031 0.000 0.779 207 K HN 0.316 nan 8.250 nan 0.000 0.484 208 E N 2.058 122.290 120.200 0.053 0.000 2.392 208 E HA -0.050 4.300 4.350 0.000 0.000 0.264 208 E C -0.817 175.807 176.600 0.040 0.000 1.024 208 E CA 0.260 56.693 56.400 0.054 0.000 0.903 208 E CB 0.583 30.332 29.700 0.082 0.000 0.963 208 E HN 0.076 nan 8.360 nan 0.000 0.432 209 E N 2.258 122.470 120.200 0.019 0.000 2.304 209 E HA 0.576 4.926 4.350 0.000 0.000 0.277 209 E C -2.048 174.538 176.600 -0.024 0.000 0.898 209 E CA -0.728 55.681 56.400 0.014 0.000 0.764 209 E CB 1.515 31.220 29.700 0.007 0.000 1.216 209 E HN 0.493 nan 8.360 nan 0.000 0.419 210 A N 3.680 126.507 122.820 0.011 0.000 2.479 210 A HA 0.670 4.990 4.320 0.000 0.000 0.296 210 A C -1.508 176.153 177.584 0.128 0.000 1.121 210 A CA -0.575 51.453 52.037 -0.015 0.000 0.743 210 A CB 1.185 20.190 19.000 0.008 0.000 1.323 210 A HN 0.761 nan 8.150 nan 0.000 0.415 211 H N -0.882 118.179 119.070 -0.016 0.000 2.569 211 H HA 0.595 5.152 4.556 0.000 0.000 0.357 211 H C 0.118 175.432 175.328 -0.023 0.000 1.153 211 H CA -0.607 55.424 56.048 -0.028 0.000 1.193 211 H CB 2.270 32.028 29.762 -0.006 0.000 1.602 211 H HN 0.863 nan 8.280 nan 0.000 0.523 212 G N 1.137 109.980 108.800 0.072 0.000 2.609 212 G HA2 0.470 4.430 3.960 0.000 0.000 0.308 212 G HA3 0.470 4.430 3.960 0.000 0.000 0.308 212 G C -1.232 173.730 174.900 0.104 0.000 1.369 212 G CA -0.395 44.744 45.100 0.065 0.000 0.958 212 G HN 0.424 nan 8.290 nan 0.000 0.499 213 V N 2.744 122.746 119.914 0.146 0.000 2.376 213 V HA 0.283 4.403 4.120 0.000 0.000 0.287 213 V C -1.018 175.191 176.094 0.191 0.000 1.015 213 V CA -0.949 61.453 62.300 0.169 0.000 0.834 213 V CB 1.192 33.078 31.823 0.105 0.000 1.001 213 V HN 0.725 nan 8.190 nan 0.000 0.428 214 Y N 3.978 124.365 120.300 0.146 0.000 2.404 214 Y HA 0.400 4.950 4.550 0.000 0.000 0.344 214 Y C 0.794 176.725 175.900 0.053 0.000 0.995 214 Y CA 0.253 58.406 58.100 0.088 0.000 1.201 214 Y CB 1.605 40.103 38.460 0.063 0.000 1.151 214 Y HN 0.454 nan 8.280 nan 0.000 0.517 215 V N 3.304 123.022 119.914 -0.326 0.000 2.908 215 V HA 0.123 4.243 4.120 0.000 0.000 0.240 215 V C 0.007 176.006 176.094 -0.158 0.000 1.117 215 V CA 0.999 63.206 62.300 -0.154 0.000 1.133 215 V CB 0.381 32.127 31.823 -0.128 0.000 0.857 215 V HN 0.744 nan 8.190 nan 0.000 0.478 216 S N -0.716 114.777 115.700 -0.346 0.000 2.543 216 S HA 0.646 5.116 4.470 0.000 0.000 0.274 216 S C -0.339 174.178 174.600 -0.139 0.000 1.149 216 S CA -0.088 58.035 58.200 -0.128 0.000 0.866 216 S CB 1.211 64.382 63.200 -0.050 0.000 1.111 216 S HN 0.504 nan 8.310 nan 0.000 0.457 217 G N 0.610 109.525 108.800 0.192 0.000 2.572 217 G HA2 0.385 4.345 3.960 0.000 0.000 0.261 217 G HA3 0.385 4.345 3.960 0.000 0.000 0.261 217 G C 0.198 175.242 174.900 0.241 0.000 1.197 217 G CA -0.600 44.706 45.100 0.345 0.000 0.870 217 G HN 0.890 nan 8.290 nan 0.000 0.548 218 Y N 0.128 120.531 120.300 0.172 0.000 2.165 218 Y HA -0.047 4.503 4.550 0.000 0.000 0.286 218 Y C 1.029 176.994 175.900 0.109 0.000 1.155 218 Y CA 1.263 59.431 58.100 0.115 0.000 1.164 218 Y CB 0.126 38.648 38.460 0.103 0.000 0.978 218 Y HN 0.193 nan 8.280 nan 0.000 0.513 219 L N 0.000 121.390 121.223 0.279 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.940 54.840 0.167 0.000 0.813 219 L CB 0.000 42.182 42.059 0.205 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502