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 3doa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYDGLFTKK MVESLQFLTT GRVHKINQPD NDTILMVVRQ NRQNHQLLLS DATA SEQUENCE IHPNFSRLQL TTKXXXXXXX PPMFARVFRK HLEGGIIESI KQIGNDRRIE DATA SEQUENCE IDIKSKDEIG DTIYRTVILE IMGKHSNLIL VDENRKIIEG FKHLTPXXXX DATA SEQUENCE XRTVMPGFNY EAPPTQHKIN PYDITGAEVL KYIDFNAGNI AKQLLNQFEG DATA SEQUENCE FSPLITNEIV SRRQFMTSST LPEAFDEVMA ETKLPPTPIF HXNHETGKED DATA SEQUENCE FYFIKLNQFN DDTVTYDSLN DLLDRFYDA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.375 55.300 0.124 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 A N 0.030 122.846 122.820 -0.006 0.000 2.066 2 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 2 A C 0.633 178.170 177.584 -0.079 0.000 1.157 2 A CA 0.874 52.810 52.037 -0.168 0.000 0.670 2 A CB -0.489 18.088 19.000 -0.705 0.000 0.804 2 A HN 0.559 nan 8.150 nan 0.000 0.453 3 Y N 2.765 123.046 120.300 -0.031 0.000 2.518 3 Y HA 0.163 4.713 4.550 -0.000 0.000 0.337 3 Y C -0.171 175.841 175.900 0.185 0.000 1.261 3 Y CA -1.474 56.651 58.100 0.042 0.000 1.856 3 Y CB -1.144 37.392 38.460 0.128 0.000 1.798 3 Y HN 0.292 nan 8.280 nan 0.000 0.440 4 D N 0.751 121.379 120.400 0.380 0.000 2.335 4 D HA 0.015 4.654 4.640 -0.000 0.000 0.236 4 D C 1.600 178.136 176.300 0.394 0.000 1.297 4 D CA 0.920 55.155 54.000 0.391 0.000 0.906 4 D CB 0.617 41.680 40.800 0.439 0.000 1.164 4 D HN 0.575 nan 8.370 nan 0.000 0.469 5 G N -0.209 108.792 108.800 0.335 0.000 2.514 5 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 5 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 5 G C 1.590 176.643 174.900 0.255 0.000 1.198 5 G CA 0.774 46.047 45.100 0.287 0.000 0.780 5 G HN 0.429 nan 8.290 nan 0.000 0.565 6 L N -0.950 120.449 121.223 0.293 0.000 2.083 6 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 6 L C 2.582 179.305 176.870 -0.246 0.000 1.083 6 L CA 0.848 55.786 54.840 0.163 0.000 0.752 6 L CB -0.514 41.772 42.059 0.378 0.000 0.899 6 L HN 0.198 nan 8.230 nan 0.000 0.433 7 F N 1.152 120.929 119.950 -0.290 0.000 2.069 7 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 7 F C 2.578 178.146 175.800 -0.387 0.000 1.113 7 F CA 2.225 59.903 58.000 -0.536 0.000 1.214 7 F CB -0.444 38.312 39.000 -0.406 0.000 0.978 7 F HN -0.054 nan 8.300 nan 0.000 0.474 8 T N 0.660 115.287 114.554 0.121 0.000 2.653 8 T HA -0.355 3.995 4.350 -0.000 0.000 0.268 8 T C 1.981 176.663 174.700 -0.030 0.000 1.035 8 T CA 2.054 64.272 62.100 0.197 0.000 1.154 8 T CB -0.518 68.543 68.868 0.323 0.000 0.862 8 T HN 0.332 nan 8.240 nan 0.000 0.441 9 K N 0.825 121.176 120.400 -0.082 0.000 2.074 9 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 9 K C 2.151 178.608 176.600 -0.239 0.000 1.048 9 K CA 1.351 57.556 56.287 -0.135 0.000 0.926 9 K CB 0.003 32.428 32.500 -0.125 0.000 0.713 9 K HN 0.144 nan 8.250 nan 0.000 0.444 10 K N 0.088 120.225 120.400 -0.437 0.000 2.137 10 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 10 K C 2.090 178.456 176.600 -0.390 0.000 1.052 10 K CA 0.918 56.911 56.287 -0.490 0.000 0.961 10 K CB -0.224 31.782 32.500 -0.824 0.000 0.741 10 K HN 0.210 nan 8.250 nan 0.000 0.452 11 M N 1.372 120.716 119.600 -0.427 0.000 2.080 11 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 11 M C 1.962 178.220 176.300 -0.070 0.000 1.068 11 M CA 1.444 56.618 55.300 -0.209 0.000 1.109 11 M CB -0.570 32.005 32.600 -0.040 0.000 1.342 11 M HN -0.149 nan 8.290 nan 0.000 0.405 12 V N 1.042 120.927 119.914 -0.050 0.000 2.287 12 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 12 V C 2.232 178.300 176.094 -0.043 0.000 1.053 12 V CA 2.371 64.656 62.300 -0.026 0.000 1.027 12 V CB -1.055 30.756 31.823 -0.020 0.000 0.646 12 V HN 0.564 nan 8.190 nan 0.000 0.447 13 E N 0.968 121.120 120.200 -0.080 0.000 2.085 13 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 13 E C 2.223 178.813 176.600 -0.017 0.000 0.994 13 E CA 1.808 58.172 56.400 -0.061 0.000 0.801 13 E CB -0.441 29.206 29.700 -0.089 0.000 0.743 13 E HN 0.748 nan 8.360 nan 0.000 0.453 14 S N 0.701 116.387 115.700 -0.022 0.000 2.555 14 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 14 S C 1.801 176.507 174.600 0.178 0.000 0.978 14 S CA 0.409 58.635 58.200 0.044 0.000 0.934 14 S CB -0.186 63.016 63.200 0.002 0.000 0.766 14 S HN 0.177 nan 8.310 nan 0.000 0.533 15 L N 0.486 121.767 121.223 0.096 0.000 2.607 15 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 15 L C 2.200 179.023 176.870 -0.077 0.000 1.123 15 L CA -0.063 54.795 54.840 0.031 0.000 0.890 15 L CB -0.226 41.822 42.059 -0.018 0.000 1.103 15 L HN 0.247 nan 8.230 nan 0.000 0.468 16 Q N 0.465 120.274 119.800 0.016 0.000 2.226 16 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 16 Q C 2.093 178.073 176.000 -0.032 0.000 0.975 16 Q CA 1.468 57.259 55.803 -0.019 0.000 0.866 16 Q CB -0.294 28.452 28.738 0.014 0.000 0.915 16 Q HN 0.692 nan 8.270 nan 0.000 0.440 17 F N -0.996 118.911 119.950 -0.072 0.000 2.451 17 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 17 F C 1.582 177.317 175.800 -0.107 0.000 1.101 17 F CA 0.506 58.456 58.000 -0.084 0.000 1.436 17 F CB -0.555 38.388 39.000 -0.096 0.000 1.074 17 F HN -0.098 nan 8.300 nan 0.000 0.553 18 L N 0.640 121.270 121.223 -0.987 0.000 2.395 18 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 18 L C 0.783 177.466 176.870 -0.312 0.000 1.130 18 L CA 0.165 54.562 54.840 -0.739 0.000 0.826 18 L CB -1.166 40.468 42.059 -0.708 0.000 0.941 18 L HN 0.068 nan 8.230 nan 0.000 0.451 19 T N -0.078 114.352 114.554 -0.206 0.000 2.905 19 T HA 0.054 4.404 4.350 -0.000 0.000 0.299 19 T C 0.999 175.652 174.700 -0.079 0.000 1.024 19 T CA 0.847 62.881 62.100 -0.110 0.000 1.151 19 T CB 0.834 69.660 68.868 -0.069 0.000 0.987 19 T HN 0.377 nan 8.240 nan 0.000 0.535 20 T N 0.273 114.793 114.554 -0.056 0.000 7.177 20 T HA -0.134 4.216 4.350 -0.000 0.000 0.291 20 T C 0.991 175.669 174.700 -0.036 0.000 2.134 20 T CA 0.951 63.030 62.100 -0.036 0.000 3.572 20 T CB -1.528 67.325 68.868 -0.024 0.000 1.288 20 T HN 1.124 nan 8.240 nan 0.000 0.869 21 G N 0.596 109.359 108.800 -0.061 0.000 2.606 21 G HA2 0.526 4.485 3.960 -0.000 0.000 0.252 21 G HA3 0.526 4.485 3.960 -0.000 0.000 0.252 21 G C -0.324 174.561 174.900 -0.025 0.000 1.206 21 G CA -0.391 44.681 45.100 -0.046 0.000 0.861 21 G HN 0.549 nan 8.290 nan 0.000 0.561 22 R N 0.048 120.550 120.500 0.002 0.000 2.407 22 R HA 0.426 4.766 4.340 -0.000 0.000 0.303 22 R C -0.580 175.749 176.300 0.048 0.000 0.981 22 R CA -0.654 55.459 56.100 0.021 0.000 0.905 22 R CB 1.346 31.671 30.300 0.042 0.000 1.099 22 R HN 0.274 nan 8.270 nan 0.000 0.459 23 V N 5.230 125.164 119.914 0.034 0.000 2.439 23 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 23 V C 1.035 177.183 176.094 0.090 0.000 1.040 23 V CA 0.146 62.477 62.300 0.052 0.000 1.002 23 V CB 0.846 32.673 31.823 0.008 0.000 1.000 23 V HN 0.849 nan 8.190 nan 0.000 0.477 24 H N 4.375 123.449 119.070 0.008 0.000 2.750 24 H HA 0.391 4.947 4.556 -0.000 0.000 0.263 24 H C 0.442 175.777 175.328 0.012 0.000 0.964 24 H CA 0.134 56.188 56.048 0.009 0.000 1.205 24 H CB 0.896 30.667 29.762 0.016 0.000 1.454 24 H HN 0.623 nan 8.280 nan 0.000 0.503 25 K N 0.480 120.904 120.400 0.040 0.000 2.636 25 K HA 0.343 4.662 4.320 -0.000 0.000 0.268 25 K C -2.036 174.597 176.600 0.055 0.000 0.958 25 K CA -0.391 55.904 56.287 0.013 0.000 0.875 25 K CB 1.738 34.284 32.500 0.077 0.000 1.382 25 K HN 0.058 nan 8.250 nan 0.000 0.405 26 I N 3.559 124.153 120.570 0.041 0.000 2.534 26 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 26 I C -0.731 175.405 176.117 0.031 0.000 1.094 26 I CA -0.842 60.495 61.300 0.061 0.000 1.055 26 I CB 1.817 39.879 38.000 0.104 0.000 1.225 26 I HN 0.512 nan 8.210 nan 0.000 0.435 27 N N 4.978 123.697 118.700 0.032 0.000 2.619 27 N HA 0.467 5.207 4.740 -0.000 0.000 0.294 27 N C -1.101 174.417 175.510 0.014 0.000 1.279 27 N CA -0.734 52.328 53.050 0.020 0.000 0.867 27 N CB 2.456 40.962 38.487 0.032 0.000 1.329 27 N HN 0.542 nan 8.380 nan 0.000 0.557 28 Q N 0.768 120.584 119.800 0.026 0.000 2.878 28 Q HA 0.300 4.640 4.340 -0.000 0.000 0.232 28 Q C -2.417 173.624 176.000 0.067 0.000 0.893 28 Q CA -1.362 54.471 55.803 0.050 0.000 0.742 28 Q CB 1.370 30.128 28.738 0.032 0.000 1.354 28 Q HN 0.290 nan 8.270 nan 0.000 0.466 29 P HA 0.045 nan 4.420 nan 0.000 0.236 29 P C -0.858 176.478 177.300 0.061 0.000 1.177 29 P CA 0.809 63.944 63.100 0.058 0.000 0.773 29 P CB 0.316 32.048 31.700 0.053 0.000 0.878 30 D N -3.277 117.172 120.400 0.081 0.000 2.779 30 D HA 0.057 4.697 4.640 -0.000 0.000 0.331 30 D C -0.147 176.209 176.300 0.093 0.000 1.331 30 D CA -0.776 53.265 54.000 0.068 0.000 0.866 30 D CB -0.565 40.265 40.800 0.050 0.000 1.409 30 D HN -0.383 nan 8.370 nan 0.000 0.486 31 N N -0.952 117.763 118.700 0.024 0.000 2.550 31 N HA 0.033 4.773 4.740 -0.000 0.000 0.186 31 N C -0.136 175.195 175.510 -0.298 0.000 1.110 31 N CA 0.667 53.688 53.050 -0.048 0.000 0.912 31 N CB 0.106 38.525 38.487 -0.112 0.000 0.968 31 N HN 0.300 nan 8.380 nan 0.000 0.448 32 D N -1.075 119.217 120.400 -0.181 0.000 2.469 32 D HA 0.122 4.762 4.640 -0.000 0.000 0.213 32 D C -0.403 175.860 176.300 -0.062 0.000 1.135 32 D CA 0.459 54.283 54.000 -0.292 0.000 0.834 32 D CB 0.860 41.605 40.800 -0.093 0.000 1.009 32 D HN 0.003 nan 8.370 nan 0.000 0.507 33 T N 1.157 115.817 114.554 0.176 0.000 2.971 33 T HA 0.390 4.740 4.350 -0.000 0.000 0.304 33 T C -0.580 174.274 174.700 0.256 0.000 1.038 33 T CA -0.501 61.726 62.100 0.211 0.000 1.007 33 T CB 2.319 71.257 68.868 0.116 0.000 1.055 33 T HN -0.191 nan 8.240 nan 0.000 0.451 34 I N 3.290 123.979 120.570 0.199 0.000 2.433 34 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 34 I C -0.988 175.183 176.117 0.091 0.000 1.001 34 I CA -1.078 60.277 61.300 0.090 0.000 1.119 34 I CB 1.823 39.822 38.000 -0.002 0.000 1.289 34 I HN 0.432 nan 8.210 nan 0.000 0.438 35 L N 7.741 129.008 121.223 0.072 0.000 2.298 35 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 35 L C -0.394 176.526 176.870 0.084 0.000 1.013 35 L CA -0.378 54.508 54.840 0.077 0.000 0.824 35 L CB 1.210 43.308 42.059 0.065 0.000 1.221 35 L HN 0.612 nan 8.230 nan 0.000 0.418 36 M N 6.610 126.268 119.600 0.097 0.000 2.053 36 M HA 0.436 4.916 4.480 -0.000 0.000 0.297 36 M C -1.481 174.878 176.300 0.099 0.000 0.921 36 M CA -0.693 54.670 55.300 0.106 0.000 0.918 36 M CB 1.493 34.169 32.600 0.127 0.000 1.499 36 M HN 0.384 nan 8.290 nan 0.000 0.422 37 V N 6.385 126.363 119.914 0.107 0.000 2.432 37 V HA 0.545 4.665 4.120 -0.000 0.000 0.271 37 V C -1.045 175.124 176.094 0.125 0.000 1.046 37 V CA -0.121 62.251 62.300 0.119 0.000 0.945 37 V CB 1.311 33.207 31.823 0.122 0.000 0.992 37 V HN 0.701 nan 8.190 nan 0.000 0.471 38 V N 7.538 127.515 119.914 0.106 0.000 2.398 38 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 38 V C 0.302 176.457 176.094 0.101 0.000 1.026 38 V CA -0.634 61.714 62.300 0.079 0.000 0.868 38 V CB 1.443 33.273 31.823 0.012 0.000 0.982 38 V HN 0.985 nan 8.190 nan 0.000 0.443 39 R N 3.531 124.065 120.500 0.056 0.000 2.265 39 R HA 0.554 4.894 4.340 -0.000 0.000 0.328 39 R C -0.743 175.583 176.300 0.044 0.000 0.969 39 R CA -0.543 55.560 56.100 0.005 0.000 0.832 39 R CB 1.180 31.392 30.300 -0.148 0.000 1.139 39 R HN 0.765 nan 8.270 nan 0.000 0.457 40 Q N 3.301 123.164 119.800 0.105 0.000 2.340 40 Q HA 0.167 4.507 4.340 -0.000 0.000 0.268 40 Q C -0.705 175.352 176.000 0.095 0.000 1.031 40 Q CA -0.469 55.383 55.803 0.081 0.000 0.804 40 Q CB 1.449 30.229 28.738 0.070 0.000 1.286 40 Q HN 0.628 nan 8.270 nan 0.000 0.448 41 N N 3.701 122.435 118.700 0.058 0.000 2.702 41 N HA -0.317 4.423 4.740 -0.000 0.000 0.261 41 N C -0.844 174.686 175.510 0.033 0.000 0.965 41 N CA 1.547 54.625 53.050 0.046 0.000 0.795 41 N CB -0.504 38.019 38.487 0.058 0.000 0.909 41 N HN 0.882 nan 8.380 nan 0.000 0.546 42 R N -3.035 117.469 120.500 0.007 0.000 3.963 42 R HA -0.215 4.125 4.340 -0.000 0.000 0.394 42 R C -0.793 175.478 176.300 -0.048 0.000 1.131 42 R CA 1.344 57.428 56.100 -0.026 0.000 1.059 42 R CB -1.224 29.068 30.300 -0.013 0.000 1.614 42 R HN 0.553 nan 8.270 nan 0.000 0.546 43 Q N 0.768 120.550 119.800 -0.030 0.000 2.342 43 Q HA 0.405 4.745 4.340 -0.000 0.000 0.267 43 Q C -0.200 175.711 176.000 -0.148 0.000 1.038 43 Q CA -0.742 55.005 55.803 -0.094 0.000 0.832 43 Q CB 1.614 30.310 28.738 -0.070 0.000 1.323 43 Q HN 0.028 nan 8.270 nan 0.000 0.448 44 N N 1.541 120.096 118.700 -0.241 0.000 2.508 44 N HA 0.368 5.108 4.740 -0.000 0.000 0.285 44 N C -0.652 174.630 175.510 -0.380 0.000 1.144 44 N CA -0.182 52.745 53.050 -0.206 0.000 0.978 44 N CB 1.033 39.428 38.487 -0.153 0.000 1.180 44 N HN 0.366 nan 8.380 nan 0.000 0.484 45 H N 0.593 119.681 119.070 0.030 0.000 2.689 45 H HA 0.180 4.736 4.556 -0.000 0.000 0.346 45 H C -0.626 174.735 175.328 0.055 0.000 1.037 45 H CA -0.373 55.716 56.048 0.068 0.000 1.234 45 H CB 1.854 31.676 29.762 0.099 0.000 1.572 45 H HN 0.360 nan 8.280 nan 0.000 0.524 46 Q N 2.728 122.617 119.800 0.149 0.000 2.377 46 Q HA 0.177 4.517 4.340 -0.000 0.000 0.249 46 Q C -0.701 175.368 176.000 0.116 0.000 1.005 46 Q CA -0.812 55.058 55.803 0.111 0.000 0.912 46 Q CB 0.795 29.582 28.738 0.082 0.000 1.223 46 Q HN 0.270 nan 8.270 nan 0.000 0.459 47 L N 5.100 126.385 121.223 0.104 0.000 2.260 47 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 47 L C -1.277 175.648 176.870 0.091 0.000 1.057 47 L CA -0.082 54.814 54.840 0.093 0.000 0.811 47 L CB 0.959 43.062 42.059 0.074 0.000 1.184 47 L HN 0.571 nan 8.230 nan 0.000 0.429 48 L N 5.882 127.159 121.223 0.089 0.000 2.307 48 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 48 L C -1.436 175.481 176.870 0.079 0.000 1.023 48 L CA -0.545 54.343 54.840 0.080 0.000 0.810 48 L CB 1.145 43.244 42.059 0.066 0.000 1.231 48 L HN 0.587 nan 8.230 nan 0.000 0.423 49 L N 4.989 126.265 121.223 0.089 0.000 2.377 49 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 49 L C -0.252 176.676 176.870 0.096 0.000 0.991 49 L CA 0.175 55.072 54.840 0.094 0.000 0.851 49 L CB 1.672 43.814 42.059 0.137 0.000 1.218 49 L HN 0.493 nan 8.230 nan 0.000 0.420 50 S N 2.559 118.286 115.700 0.045 0.000 2.501 50 S HA 0.579 5.049 4.470 -0.000 0.000 0.301 50 S C 0.405 175.014 174.600 0.014 0.000 1.096 50 S CA -0.501 57.721 58.200 0.037 0.000 1.063 50 S CB 1.299 64.502 63.200 0.005 0.000 1.042 50 S HN 0.657 nan 8.310 nan 0.000 0.494 51 I N 3.320 123.880 120.570 -0.016 0.000 4.081 51 I HA 0.237 4.407 4.170 -0.000 0.000 0.333 51 I C 0.169 176.216 176.117 -0.116 0.000 1.413 51 I CA -0.205 61.048 61.300 -0.079 0.000 1.110 51 I CB -0.278 37.611 38.000 -0.186 0.000 1.082 51 I HN 0.789 nan 8.210 nan 0.000 0.402 52 H N 3.552 122.527 119.070 -0.159 0.000 2.928 52 H HA 0.110 4.666 4.556 -0.000 0.000 0.338 52 H C -1.530 173.670 175.328 -0.214 0.000 1.047 52 H CA -0.553 55.370 56.048 -0.210 0.000 1.435 52 H CB 0.971 30.614 29.762 -0.199 0.000 1.428 52 H HN 0.054 nan 8.280 nan 0.000 0.590 53 P HA -0.180 nan 4.420 nan 0.000 0.218 53 P C 0.359 177.546 177.300 -0.188 0.000 1.148 53 P CA 1.330 64.199 63.100 -0.384 0.000 0.822 53 P CB 0.484 31.908 31.700 -0.459 0.000 0.784 54 N N -1.004 117.607 118.700 -0.149 0.000 2.368 54 N HA 0.022 4.762 4.740 -0.000 0.000 0.178 54 N C 1.042 176.785 175.510 0.388 0.000 1.021 54 N CA 0.881 53.976 53.050 0.074 0.000 0.875 54 N CB -0.393 38.031 38.487 -0.105 0.000 1.020 54 N HN 0.145 nan 8.380 nan 0.000 0.433 55 F N 1.099 121.253 119.950 0.340 0.000 2.664 55 F HA 0.360 4.887 4.527 -0.000 0.000 0.303 55 F C 0.962 176.699 175.800 -0.104 0.000 1.092 55 F CA -1.372 56.641 58.000 0.021 0.000 1.305 55 F CB -0.988 37.809 39.000 -0.338 0.000 1.054 55 F HN -0.329 nan 8.300 nan 0.000 0.565 56 S N 2.489 118.272 115.700 0.138 0.000 2.643 56 S HA 0.207 4.677 4.470 -0.000 0.000 0.310 56 S C 0.471 175.011 174.600 -0.099 0.000 1.253 56 S CA 0.397 58.601 58.200 0.007 0.000 1.047 56 S CB 0.123 63.319 63.200 -0.006 0.000 0.767 56 S HN 0.678 nan 8.310 nan 0.000 0.498 57 R N 1.492 121.871 120.500 -0.201 0.000 2.993 57 R HA 0.554 4.894 4.340 -0.000 0.000 0.288 57 R C -2.410 173.770 176.300 -0.201 0.000 0.982 57 R CA -1.034 54.829 56.100 -0.395 0.000 0.832 57 R CB 0.316 30.549 30.300 -0.111 0.000 1.340 57 R HN 0.428 nan 8.270 nan 0.000 0.516 58 L N 1.341 122.513 121.223 -0.085 0.000 2.439 58 L HA 0.557 4.896 4.340 -0.000 0.000 0.270 58 L C -1.313 175.696 176.870 0.232 0.000 0.972 58 L CA 0.129 55.025 54.840 0.094 0.000 0.836 58 L CB 1.968 44.081 42.059 0.090 0.000 1.255 58 L HN 0.880 nan 8.230 nan 0.000 0.404 59 Q N 3.641 123.537 119.800 0.160 0.000 2.575 59 Q HA 0.512 4.851 4.340 -0.000 0.000 0.290 59 Q C -2.014 174.061 176.000 0.125 0.000 0.963 59 Q CA -1.016 54.885 55.803 0.163 0.000 0.783 59 Q CB 1.574 30.413 28.738 0.168 0.000 1.467 59 Q HN 0.515 nan 8.270 nan 0.000 0.402 60 L N 1.237 122.536 121.223 0.127 0.000 2.375 60 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 60 L C 0.437 177.372 176.870 0.109 0.000 1.107 60 L CA 0.373 55.293 54.840 0.133 0.000 0.806 60 L CB 1.471 43.638 42.059 0.181 0.000 1.146 60 L HN 0.924 nan 8.230 nan 0.000 0.447 61 T N 0.209 114.822 114.554 0.098 0.000 2.696 61 T HA 0.685 5.035 4.350 -0.000 0.000 0.291 61 T C -1.014 173.724 174.700 0.064 0.000 1.095 61 T CA -0.344 61.800 62.100 0.073 0.000 1.026 61 T CB 1.523 70.428 68.868 0.062 0.000 1.390 61 T HN 0.549 nan 8.240 nan 0.000 0.513 62 T N 2.879 117.460 114.554 0.045 0.000 2.848 62 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 62 T C -0.414 174.303 174.700 0.029 0.000 0.995 62 T CA -0.679 61.442 62.100 0.035 0.000 0.970 62 T CB 1.520 70.404 68.868 0.027 0.000 0.976 62 T HN 0.755 nan 8.240 nan 0.000 0.441 72 P HA 0.216 nan 4.420 nan 0.000 0.278 72 P C 1.129 178.453 177.300 0.040 0.000 1.258 72 P CA -0.733 62.388 63.100 0.036 0.000 0.811 72 P CB 0.920 32.650 31.700 0.051 0.000 1.063 73 M N 0.927 120.561 119.600 0.058 0.000 2.147 73 M HA -0.252 4.228 4.480 -0.000 0.000 0.253 73 M C 1.594 177.939 176.300 0.076 0.000 1.075 73 M CA 2.236 57.578 55.300 0.071 0.000 1.085 73 M CB -1.233 31.421 32.600 0.090 0.000 1.305 73 M HN 0.446 nan 8.290 nan 0.000 0.409 74 F N 0.639 120.519 119.950 -0.115 0.000 2.186 74 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 74 F C 2.322 177.948 175.800 -0.290 0.000 1.090 74 F CA 1.795 59.654 58.000 -0.234 0.000 1.307 74 F CB -0.665 38.059 39.000 -0.459 0.000 1.019 74 F HN 0.268 nan 8.300 nan 0.000 0.489 75 A N 0.646 123.353 122.820 -0.189 0.000 1.902 75 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 75 A C 2.386 179.924 177.584 -0.077 0.000 1.181 75 A CA 1.589 53.509 52.037 -0.195 0.000 0.623 75 A CB -0.725 18.227 19.000 -0.080 0.000 0.818 75 A HN 0.398 nan 8.150 nan 0.000 0.443 76 R N -0.655 119.823 120.500 -0.036 0.000 2.097 76 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 76 R C 2.102 178.416 176.300 0.024 0.000 1.135 76 R CA 1.791 57.892 56.100 0.001 0.000 0.934 76 R CB -0.812 29.496 30.300 0.014 0.000 0.846 76 R HN 0.397 nan 8.270 nan 0.000 0.431 77 V N 0.694 120.615 119.914 0.011 0.000 2.324 77 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 77 V C 2.119 178.294 176.094 0.135 0.000 1.060 77 V CA 1.799 64.143 62.300 0.073 0.000 1.042 77 V CB -0.604 31.222 31.823 0.005 0.000 0.650 77 V HN 0.171 nan 8.190 nan 0.000 0.450 78 F N 0.753 120.527 119.950 -0.294 0.000 2.102 78 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 78 F C 2.569 178.307 175.800 -0.104 0.000 1.105 78 F CA 1.555 59.401 58.000 -0.256 0.000 1.239 78 F CB -0.647 38.138 39.000 -0.360 0.000 0.991 78 F HN 0.052 nan 8.300 nan 0.000 0.474 79 R N 0.022 120.580 120.500 0.097 0.000 2.083 79 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 79 R C 2.238 178.535 176.300 -0.005 0.000 1.137 79 R CA 1.654 57.769 56.100 0.026 0.000 0.951 79 R CB -0.546 29.759 30.300 0.008 0.000 0.851 79 R HN 0.202 nan 8.270 nan 0.000 0.434 80 K N 0.016 120.420 120.400 0.007 0.000 2.034 80 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 80 K C 1.905 178.423 176.600 -0.136 0.000 1.051 80 K CA 1.733 57.981 56.287 -0.065 0.000 0.931 80 K CB -0.078 32.392 32.500 -0.050 0.000 0.715 80 K HN 0.457 nan 8.250 nan 0.000 0.446 81 H N -1.192 117.809 119.070 -0.115 0.000 2.547 81 H HA 0.070 4.626 4.556 -0.000 0.000 0.272 81 H C 1.781 177.008 175.328 -0.168 0.000 0.971 81 H CA 0.832 56.793 56.048 -0.146 0.000 1.245 81 H CB 0.551 30.200 29.762 -0.188 0.000 1.440 81 H HN 0.180 nan 8.280 nan 0.000 0.540 82 L N -0.106 121.084 121.223 -0.054 0.000 2.624 82 L HA 0.162 4.501 4.340 -0.000 0.000 0.222 82 L C 0.791 177.620 176.870 -0.067 0.000 1.046 82 L CA 0.016 54.794 54.840 -0.103 0.000 0.872 82 L CB 0.434 42.375 42.059 -0.196 0.000 1.190 82 L HN -0.024 nan 8.230 nan 0.000 0.487 83 E N 0.760 120.930 120.200 -0.050 0.000 2.480 83 E HA 0.209 4.559 4.350 -0.000 0.000 0.258 83 E C 0.945 177.513 176.600 -0.053 0.000 0.984 83 E CA 1.059 57.433 56.400 -0.044 0.000 0.930 83 E CB 0.394 30.066 29.700 -0.046 0.000 0.936 83 E HN 0.354 nan 8.360 nan 0.000 0.466 84 G N 2.799 111.575 108.800 -0.041 0.000 2.376 84 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.208 84 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.208 84 G C 0.583 175.462 174.900 -0.035 0.000 1.032 84 G CA -0.262 44.815 45.100 -0.039 0.000 0.641 84 G HN 0.877 nan 8.290 nan 0.000 0.503 85 G N 0.495 109.266 108.800 -0.048 0.000 2.667 85 G HA2 0.493 4.453 3.960 -0.000 0.000 0.250 85 G HA3 0.493 4.453 3.960 -0.000 0.000 0.250 85 G C 0.060 174.936 174.900 -0.040 0.000 1.212 85 G CA 0.130 45.196 45.100 -0.057 0.000 0.874 85 G HN 0.483 nan 8.290 nan 0.000 0.561 86 I N 0.045 120.589 120.570 -0.044 0.000 2.525 86 I HA 0.335 4.505 4.170 -0.000 0.000 0.301 86 I C 0.135 176.233 176.117 -0.032 0.000 0.992 86 I CA -1.059 60.222 61.300 -0.032 0.000 1.162 86 I CB 1.711 39.696 38.000 -0.025 0.000 1.332 86 I HN 0.252 nan 8.210 nan 0.000 0.458 87 I N 4.612 125.160 120.570 -0.037 0.000 2.312 87 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 87 I C 1.440 177.538 176.117 -0.032 0.000 1.031 87 I CA 0.126 61.401 61.300 -0.043 0.000 1.293 87 I CB 0.627 38.587 38.000 -0.067 0.000 1.403 87 I HN 0.551 nan 8.210 nan 0.000 0.484 88 E N 3.256 123.447 120.200 -0.014 0.000 2.250 88 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 88 E C 0.415 177.005 176.600 -0.016 0.000 0.986 88 E CA 0.353 56.752 56.400 -0.001 0.000 0.849 88 E CB 0.541 30.261 29.700 0.034 0.000 0.797 88 E HN 0.572 nan 8.360 nan 0.000 0.482 89 S N 0.101 115.785 115.700 -0.026 0.000 2.556 89 S HA 0.441 4.911 4.470 -0.000 0.000 0.280 89 S C -1.661 172.916 174.600 -0.039 0.000 1.141 89 S CA -0.797 57.383 58.200 -0.033 0.000 0.883 89 S CB 0.787 63.970 63.200 -0.027 0.000 1.103 89 S HN 0.084 nan 8.310 nan 0.000 0.453 90 I N 4.081 124.626 120.570 -0.041 0.000 2.478 90 I HA 0.592 4.761 4.170 -0.000 0.000 0.287 90 I C -0.444 175.656 176.117 -0.028 0.000 1.042 90 I CA -0.566 60.713 61.300 -0.036 0.000 1.067 90 I CB 2.005 39.978 38.000 -0.045 0.000 1.233 90 I HN 0.832 nan 8.210 nan 0.000 0.431 91 K N 5.743 126.132 120.400 -0.019 0.000 2.555 91 K HA 0.523 4.843 4.320 -0.000 0.000 0.279 91 K C -1.871 174.729 176.600 -0.000 0.000 0.986 91 K CA -0.941 55.337 56.287 -0.016 0.000 0.880 91 K CB 2.766 35.253 32.500 -0.021 0.000 1.474 91 K HN 0.568 nan 8.250 nan 0.000 0.433 92 Q N 2.002 121.804 119.800 0.004 0.000 2.309 92 Q HA 0.330 4.670 4.340 -0.000 0.000 0.264 92 Q C -0.853 175.164 176.000 0.027 0.000 1.008 92 Q CA -1.029 54.791 55.803 0.027 0.000 0.853 92 Q CB 1.307 30.062 28.738 0.029 0.000 1.314 92 Q HN 0.584 nan 8.270 nan 0.000 0.448 93 I N 4.232 124.830 120.570 0.046 0.000 2.291 93 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 93 I C 1.242 177.394 176.117 0.058 0.000 1.064 93 I CA 0.893 62.222 61.300 0.048 0.000 1.269 93 I CB -0.608 37.429 38.000 0.062 0.000 1.418 93 I HN 0.966 nan 8.210 nan 0.000 0.485 94 G N 6.924 115.753 108.800 0.048 0.000 2.596 94 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.295 94 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.295 94 G C 0.599 175.551 174.900 0.087 0.000 1.240 94 G CA 0.684 45.821 45.100 0.062 0.000 0.985 94 G HN 0.639 nan 8.290 nan 0.000 0.555 95 N N 0.959 119.734 118.700 0.124 0.000 2.276 95 N HA 0.225 4.965 4.740 -0.000 0.000 0.212 95 N C 0.232 175.831 175.510 0.149 0.000 1.127 95 N CA 0.808 53.962 53.050 0.174 0.000 0.834 95 N CB 0.062 38.699 38.487 0.249 0.000 1.014 95 N HN 0.536 nan 8.380 nan 0.000 0.491 96 D N -0.051 120.420 120.400 0.119 0.000 2.411 96 D HA 0.166 4.806 4.640 -0.000 0.000 0.251 96 D C -0.065 176.324 176.300 0.148 0.000 1.201 96 D CA -0.150 53.922 54.000 0.120 0.000 0.996 96 D CB 0.767 41.624 40.800 0.095 0.000 1.101 96 D HN 0.053 nan 8.370 nan 0.000 0.504 97 R N 1.226 121.820 120.500 0.155 0.000 4.390 97 R HA 0.348 4.688 4.340 -0.000 0.000 0.229 97 R C -0.209 176.171 176.300 0.133 0.000 1.674 97 R CA -0.030 56.176 56.100 0.177 0.000 1.526 97 R CB 0.151 30.564 30.300 0.187 0.000 1.418 97 R HN 0.050 nan 8.270 nan 0.000 0.790 98 R N 0.972 121.547 120.500 0.125 0.000 2.515 98 R HA 0.395 4.735 4.340 -0.000 0.000 0.291 98 R C -1.222 175.129 176.300 0.085 0.000 1.046 98 R CA -0.665 55.498 56.100 0.105 0.000 0.914 98 R CB 1.633 32.000 30.300 0.112 0.000 1.191 98 R HN 0.095 nan 8.270 nan 0.000 0.435 99 I N 1.208 121.819 120.570 0.069 0.000 2.509 99 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 99 I C -0.318 175.812 176.117 0.021 0.000 1.020 99 I CA -0.471 60.859 61.300 0.049 0.000 1.088 99 I CB 2.132 40.169 38.000 0.061 0.000 1.267 99 I HN 0.376 nan 8.210 nan 0.000 0.430 100 E N 6.118 126.316 120.200 -0.002 0.000 2.185 100 E HA 0.565 4.915 4.350 -0.000 0.000 0.261 100 E C -1.202 175.381 176.600 -0.029 0.000 0.879 100 E CA -0.527 55.853 56.400 -0.033 0.000 0.756 100 E CB 2.331 31.998 29.700 -0.055 0.000 1.152 100 E HN 0.435 nan 8.360 nan 0.000 0.416 101 I N 2.296 122.847 120.570 -0.033 0.000 2.354 101 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 101 I C -0.380 175.706 176.117 -0.051 0.000 0.989 101 I CA -0.745 60.533 61.300 -0.037 0.000 1.188 101 I CB 1.216 39.197 38.000 -0.031 0.000 1.342 101 I HN 0.242 nan 8.210 nan 0.000 0.457 102 D N 7.456 127.832 120.400 -0.040 0.000 2.373 102 D HA 0.528 5.168 4.640 -0.000 0.000 0.227 102 D C -0.395 175.897 176.300 -0.014 0.000 1.091 102 D CA 0.027 54.012 54.000 -0.025 0.000 0.840 102 D CB 1.356 42.148 40.800 -0.014 0.000 1.060 102 D HN 0.260 nan 8.370 nan 0.000 0.502 103 I N 1.722 122.281 120.570 -0.018 0.000 2.474 103 I HA 0.294 4.464 4.170 -0.000 0.000 0.294 103 I C 0.256 176.373 176.117 0.001 0.000 1.005 103 I CA -0.882 60.403 61.300 -0.026 0.000 1.113 103 I CB 1.896 39.852 38.000 -0.072 0.000 1.289 103 I HN -0.034 nan 8.210 nan 0.000 0.436 104 K N 5.198 125.580 120.400 -0.030 0.000 2.235 104 K HA 0.698 5.018 4.320 -0.000 0.000 0.266 104 K C -0.703 175.789 176.600 -0.179 0.000 0.980 104 K CA -0.251 55.939 56.287 -0.161 0.000 0.849 104 K CB 1.351 33.763 32.500 -0.147 0.000 1.098 104 K HN 0.838 nan 8.250 nan 0.000 0.445 105 S N 2.808 118.374 115.700 -0.223 0.000 2.819 105 S HA 0.587 5.057 4.470 -0.000 0.000 0.299 105 S C -1.432 173.065 174.600 -0.172 0.000 1.192 105 S CA -1.098 57.007 58.200 -0.159 0.000 0.847 105 S CB 1.297 64.427 63.200 -0.117 0.000 1.224 105 S HN 0.444 nan 8.310 nan 0.000 0.537 106 K N 1.750 122.071 120.400 -0.132 0.000 2.207 106 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 106 K C -0.802 175.725 176.600 -0.121 0.000 0.941 106 K CA -0.517 55.697 56.287 -0.122 0.000 0.825 106 K CB 1.415 33.858 32.500 -0.096 0.000 1.119 106 K HN 0.886 nan 8.250 nan 0.000 0.430 107 D N 0.079 120.407 120.400 -0.119 0.000 2.414 107 D HA 0.026 4.666 4.640 -0.000 0.000 0.259 107 D C 0.864 177.101 176.300 -0.105 0.000 1.269 107 D CA -0.156 53.767 54.000 -0.129 0.000 1.028 107 D CB 0.557 41.285 40.800 -0.122 0.000 1.093 107 D HN 0.462 nan 8.370 nan 0.000 0.545 108 E N -0.903 119.233 120.200 -0.107 0.000 2.086 108 E HA -0.220 4.130 4.350 -0.000 0.000 0.205 108 E C 1.615 178.177 176.600 -0.063 0.000 1.027 108 E CA 1.804 58.155 56.400 -0.081 0.000 0.830 108 E CB -0.484 29.171 29.700 -0.074 0.000 0.751 108 E HN 0.662 nan 8.360 nan 0.000 0.456 109 I N -3.078 117.457 120.570 -0.058 0.000 3.826 109 I HA 0.352 4.522 4.170 -0.000 0.000 0.319 109 I C 1.039 177.127 176.117 -0.047 0.000 1.394 109 I CA 0.416 61.688 61.300 -0.046 0.000 1.197 109 I CB 0.151 38.128 38.000 -0.039 0.000 1.096 109 I HN 0.151 nan 8.210 nan 0.000 0.409 110 G N 0.867 109.633 108.800 -0.057 0.000 2.212 110 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 110 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 110 G C -0.250 174.612 174.900 -0.063 0.000 0.978 110 G CA 0.431 45.496 45.100 -0.057 0.000 0.632 110 G HN 0.569 nan 8.290 nan 0.000 0.537 111 D N 1.426 121.789 120.400 -0.062 0.000 2.345 111 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 111 D C 1.166 177.413 176.300 -0.089 0.000 1.108 111 D CA 0.771 54.733 54.000 -0.062 0.000 0.894 111 D CB 1.000 41.772 40.800 -0.047 0.000 1.203 111 D HN 0.441 nan 8.370 nan 0.000 0.430 112 T N -0.654 113.836 114.554 -0.106 0.000 2.916 112 T HA 0.406 4.756 4.350 -0.000 0.000 0.303 112 T C 0.445 175.019 174.700 -0.211 0.000 1.025 112 T CA -0.629 61.357 62.100 -0.191 0.000 1.142 112 T CB -0.120 68.592 68.868 -0.259 0.000 0.947 112 T HN 0.392 nan 8.240 nan 0.000 0.544 113 I N 0.396 120.809 120.570 -0.261 0.000 2.569 113 I HA 0.611 4.781 4.170 -0.000 0.000 0.296 113 I C -1.462 174.485 176.117 -0.283 0.000 1.028 113 I CA -1.771 59.422 61.300 -0.179 0.000 1.082 113 I CB 1.785 39.738 38.000 -0.079 0.000 1.264 113 I HN 0.561 nan 8.210 nan 0.000 0.429 114 Y N 4.395 124.681 120.300 -0.023 0.000 2.334 114 Y HA 0.594 5.143 4.550 -0.000 0.000 0.336 114 Y C -0.094 175.781 175.900 -0.040 0.000 0.960 114 Y CA -0.739 57.341 58.100 -0.033 0.000 1.164 114 Y CB 1.409 39.851 38.460 -0.030 0.000 1.155 114 Y HN 0.407 nan 8.280 nan 0.000 0.478 115 R N 1.799 122.343 120.500 0.074 0.000 2.740 115 R HA 0.612 4.952 4.340 -0.000 0.000 0.282 115 R C -1.106 175.165 176.300 -0.048 0.000 0.969 115 R CA -0.913 55.175 56.100 -0.020 0.000 0.918 115 R CB 1.951 32.200 30.300 -0.086 0.000 1.175 115 R HN 0.495 nan 8.270 nan 0.000 0.464 116 T N 1.097 115.597 114.554 -0.090 0.000 2.841 116 T HA 0.314 4.664 4.350 -0.000 0.000 0.285 116 T C -0.310 174.306 174.700 -0.140 0.000 0.991 116 T CA -0.518 61.519 62.100 -0.105 0.000 0.966 116 T CB 1.917 70.723 68.868 -0.105 0.000 0.962 116 T HN 0.132 nan 8.240 nan 0.000 0.438 117 V N 5.434 125.271 119.914 -0.128 0.000 2.406 117 V HA 0.416 4.536 4.120 -0.000 0.000 0.272 117 V C 0.072 176.147 176.094 -0.032 0.000 1.043 117 V CA -0.570 61.682 62.300 -0.081 0.000 0.915 117 V CB 0.657 32.443 31.823 -0.062 0.000 0.988 117 V HN 0.749 nan 8.190 nan 0.000 0.466 118 I N 6.246 126.809 120.570 -0.012 0.000 2.354 118 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 118 I C -0.607 175.563 176.117 0.088 0.000 1.007 118 I CA -0.625 60.659 61.300 -0.027 0.000 1.167 118 I CB 1.536 39.419 38.000 -0.194 0.000 1.320 118 I HN 0.389 nan 8.210 nan 0.000 0.458 119 L N 7.325 128.601 121.223 0.088 0.000 2.272 119 L HA 0.410 4.750 4.340 -0.000 0.000 0.289 119 L C -0.301 176.627 176.870 0.095 0.000 1.032 119 L CA 0.117 55.020 54.840 0.106 0.000 0.810 119 L CB 0.886 42.996 42.059 0.085 0.000 1.205 119 L HN 0.498 nan 8.230 nan 0.000 0.422 120 E N 6.620 126.887 120.200 0.111 0.000 2.114 120 E HA 0.369 4.718 4.350 -0.000 0.000 0.266 120 E C -0.911 175.732 176.600 0.071 0.000 0.896 120 E CA -0.304 56.162 56.400 0.110 0.000 0.750 120 E CB 1.531 31.317 29.700 0.145 0.000 1.121 120 E HN 0.529 nan 8.360 nan 0.000 0.413 121 I N 4.126 124.725 120.570 0.049 0.000 2.282 121 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 121 I C -0.082 176.076 176.117 0.067 0.000 1.090 121 I CA -0.144 61.166 61.300 0.016 0.000 1.231 121 I CB -0.047 37.905 38.000 -0.079 0.000 1.434 121 I HN 0.447 nan 8.210 nan 0.000 0.487 122 M N 5.058 124.704 119.600 0.076 0.000 2.850 122 M HA 0.291 4.770 4.480 -0.000 0.000 0.288 122 M C 0.864 177.220 176.300 0.095 0.000 1.450 122 M CA -0.243 55.125 55.300 0.114 0.000 0.555 122 M CB 0.686 33.374 32.600 0.147 0.000 1.507 122 M HN 0.797 nan 8.290 nan 0.000 0.415 123 G N 3.663 112.499 108.800 0.061 0.000 2.692 123 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.339 123 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.339 123 G C 0.798 175.642 174.900 -0.093 0.000 1.226 123 G CA 1.556 46.661 45.100 0.009 0.000 0.979 123 G HN 0.760 nan 8.290 nan 0.000 0.549 124 K N 0.331 120.607 120.400 -0.206 0.000 2.426 124 K HA 0.269 4.589 4.320 -0.000 0.000 0.193 124 K C 1.521 177.876 176.600 -0.409 0.000 1.028 124 K CA 1.401 57.484 56.287 -0.340 0.000 1.047 124 K CB 0.052 32.308 32.500 -0.407 0.000 0.821 124 K HN 0.675 nan 8.250 nan 0.000 0.513 125 H N 0.607 119.647 119.070 -0.051 0.000 2.537 125 H HA 0.258 4.814 4.556 -0.000 0.000 0.295 125 H C -0.455 174.856 175.328 -0.027 0.000 1.054 125 H CA -0.471 55.553 56.048 -0.039 0.000 1.156 125 H CB 0.558 30.307 29.762 -0.022 0.000 1.468 125 H HN 0.033 nan 8.280 nan 0.000 0.551 126 S N 1.479 117.188 115.700 0.016 0.000 2.549 126 S HA 0.112 4.582 4.470 -0.000 0.000 0.283 126 S C 0.327 174.926 174.600 -0.001 0.000 1.320 126 S CA -0.252 57.953 58.200 0.009 0.000 1.058 126 S CB 0.444 63.623 63.200 -0.035 0.000 0.882 126 S HN 0.459 nan 8.310 nan 0.000 0.498 127 N N 0.809 119.541 118.700 0.053 0.000 2.396 127 N HA 0.524 5.264 4.740 -0.000 0.000 0.275 127 N C -2.006 173.599 175.510 0.159 0.000 1.218 127 N CA -0.651 52.452 53.050 0.087 0.000 0.812 127 N CB 1.564 40.122 38.487 0.119 0.000 1.592 127 N HN 0.406 nan 8.380 nan 0.000 0.480 128 L N 2.823 124.187 121.223 0.234 0.000 2.333 128 L HA 0.719 5.059 4.340 -0.000 0.000 0.280 128 L C -1.274 175.853 176.870 0.429 0.000 1.004 128 L CA -0.411 54.630 54.840 0.335 0.000 0.820 128 L CB 0.785 43.095 42.059 0.417 0.000 1.247 128 L HN 0.531 nan 8.230 nan 0.000 0.416 129 I N 5.255 126.054 120.570 0.382 0.000 2.656 129 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 129 I C -1.506 174.731 176.117 0.200 0.000 1.144 129 I CA -0.746 60.755 61.300 0.335 0.000 1.038 129 I CB 2.248 40.415 38.000 0.278 0.000 1.244 129 I HN 0.394 nan 8.210 nan 0.000 0.420 130 L N 7.823 129.139 121.223 0.156 0.000 2.322 130 L HA 0.822 5.162 4.340 -0.000 0.000 0.281 130 L C -0.543 176.291 176.870 -0.060 0.000 1.014 130 L CA -0.419 54.385 54.840 -0.060 0.000 0.815 130 L CB 1.691 43.621 42.059 -0.215 0.000 1.247 130 L HN 0.463 nan 8.230 nan 0.000 0.421 131 V N 0.966 120.822 119.914 -0.097 0.000 3.130 131 V HA 0.812 4.932 4.120 -0.000 0.000 0.310 131 V C -0.870 175.185 176.094 -0.064 0.000 1.158 131 V CA -0.794 61.472 62.300 -0.056 0.000 1.029 131 V CB 1.896 33.691 31.823 -0.048 0.000 1.057 131 V HN 0.820 nan 8.190 nan 0.000 0.436 132 D N 0.657 121.044 120.400 -0.022 0.000 2.506 132 D HA 0.251 4.890 4.640 -0.000 0.000 0.272 132 D C 1.112 177.416 176.300 0.008 0.000 1.214 132 D CA 0.126 54.129 54.000 0.005 0.000 1.067 132 D CB 0.410 41.227 40.800 0.028 0.000 1.117 132 D HN 0.742 nan 8.370 nan 0.000 0.578 133 E N 0.099 120.318 120.200 0.033 0.000 2.267 133 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 133 E C 0.122 176.714 176.600 -0.013 0.000 0.998 133 E CA 0.931 57.332 56.400 0.001 0.000 0.830 133 E CB -0.616 29.077 29.700 -0.012 0.000 0.751 133 E HN 0.426 nan 8.360 nan 0.000 0.491 134 N N 1.237 119.939 118.700 0.004 0.000 2.314 134 N HA 0.041 4.781 4.740 -0.000 0.000 0.200 134 N C -0.204 175.318 175.510 0.019 0.000 1.135 134 N CA 0.080 53.134 53.050 0.006 0.000 0.835 134 N CB 0.224 38.716 38.487 0.008 0.000 0.989 134 N HN 0.096 nan 8.380 nan 0.000 0.478 135 R N -0.501 120.010 120.500 0.018 0.000 3.953 135 R HA -0.186 4.154 4.340 -0.000 0.000 0.340 135 R C 0.055 176.399 176.300 0.074 0.000 1.195 135 R CA 0.489 56.615 56.100 0.043 0.000 0.929 135 R CB -2.454 27.894 30.300 0.081 0.000 1.402 135 R HN 0.376 nan 8.270 nan 0.000 0.540 136 K N 1.457 121.887 120.400 0.049 0.000 2.379 136 K HA 0.225 4.545 4.320 -0.000 0.000 0.284 136 K C 0.514 177.154 176.600 0.067 0.000 1.044 136 K CA -0.152 56.168 56.287 0.055 0.000 0.974 136 K CB 0.357 32.872 32.500 0.025 0.000 0.962 136 K HN 0.079 nan 8.250 nan 0.000 0.474 137 I N 6.260 126.897 120.570 0.112 0.000 2.517 137 I HA -0.085 4.085 4.170 -0.000 0.000 0.285 137 I C 1.387 177.550 176.117 0.076 0.000 1.106 137 I CA 0.079 61.450 61.300 0.118 0.000 1.402 137 I CB 0.598 38.700 38.000 0.171 0.000 1.399 137 I HN 0.682 nan 8.210 nan 0.000 0.535 138 I N 4.097 124.678 120.570 0.019 0.000 2.339 138 I HA -0.030 4.140 4.170 -0.000 0.000 0.245 138 I C 0.809 176.953 176.117 0.046 0.000 1.096 138 I CA 1.133 62.417 61.300 -0.026 0.000 1.408 138 I CB 0.106 37.964 38.000 -0.236 0.000 1.092 138 I HN 0.580 nan 8.210 nan 0.000 0.423 139 E N -0.476 119.788 120.200 0.106 0.000 2.407 139 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 139 E C -1.024 175.834 176.600 0.431 0.000 1.012 139 E CA -0.588 55.981 56.400 0.281 0.000 0.800 139 E CB 1.864 31.734 29.700 0.285 0.000 1.276 139 E HN 0.050 nan 8.360 nan 0.000 0.452 140 G N 1.731 110.857 108.800 0.544 0.000 2.609 140 G HA2 0.332 4.291 3.960 -0.000 0.000 0.308 140 G HA3 0.332 4.291 3.960 -0.000 0.000 0.308 140 G C -0.187 174.897 174.900 0.305 0.000 1.369 140 G CA -0.546 44.843 45.100 0.483 0.000 0.958 140 G HN 0.382 nan 8.290 nan 0.000 0.499 141 F N 1.195 120.980 119.950 -0.275 0.000 2.250 141 F HA 0.130 4.656 4.527 -0.000 0.000 0.301 141 F C 1.192 176.731 175.800 -0.435 0.000 1.077 141 F CA 0.990 58.394 58.000 -0.993 0.000 1.348 141 F CB 0.106 38.573 39.000 -0.889 0.000 1.040 141 F HN 0.251 nan 8.300 nan 0.000 0.509 142 K N -1.104 119.310 120.400 0.023 0.000 2.422 142 K HA 0.270 4.590 4.320 -0.000 0.000 0.251 142 K C -1.115 175.600 176.600 0.192 0.000 0.933 142 K CA -0.545 55.742 56.287 -0.001 0.000 0.798 142 K CB 1.606 34.065 32.500 -0.068 0.000 1.238 142 K HN 0.014 nan 8.250 nan 0.000 0.428 143 H N 2.622 121.683 119.070 -0.016 0.000 2.489 143 H HA 0.260 4.816 4.556 -0.000 0.000 0.322 143 H C -0.834 174.470 175.328 -0.041 0.000 1.091 143 H CA -1.046 54.993 56.048 -0.014 0.000 1.291 143 H CB 1.057 30.815 29.762 -0.007 0.000 1.436 143 H HN -0.010 nan 8.280 nan 0.000 0.480 144 L N 3.187 124.427 121.223 0.028 0.000 2.277 144 L HA 0.093 4.432 4.340 -0.000 0.000 0.284 144 L C 1.497 178.303 176.870 -0.106 0.000 1.028 144 L CA -0.104 54.714 54.840 -0.038 0.000 0.835 144 L CB 1.056 43.077 42.059 -0.064 0.000 1.215 144 L HN 0.763 nan 8.230 nan 0.000 0.425 145 T N -0.714 113.798 114.554 -0.070 0.000 3.037 145 T HA 0.243 4.593 4.350 -0.000 0.000 0.252 145 T C -0.460 174.182 174.700 -0.096 0.000 1.073 145 T CA -0.270 61.772 62.100 -0.097 0.000 1.091 145 T CB -0.877 67.971 68.868 -0.032 0.000 0.935 145 T HN 0.391 nan 8.240 nan 0.000 0.488 153 T N 2.670 117.098 114.554 -0.210 0.000 2.861 153 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 153 T C -1.086 173.420 174.700 -0.323 0.000 1.003 153 T CA -0.563 61.322 62.100 -0.357 0.000 0.977 153 T CB 1.868 70.315 68.868 -0.701 0.000 0.996 153 T HN 0.215 nan 8.240 nan 0.000 0.448 154 V N 4.449 124.195 119.914 -0.281 0.000 2.383 154 V HA 0.421 4.541 4.120 -0.000 0.000 0.261 154 V C -0.510 175.425 176.094 -0.264 0.000 0.987 154 V CA -0.385 61.822 62.300 -0.155 0.000 0.853 154 V CB -0.099 31.705 31.823 -0.032 0.000 1.095 154 V HN 0.827 nan 8.190 nan 0.000 0.461 155 M N 2.484 121.887 119.600 -0.329 0.000 2.644 155 M HA 0.485 4.965 4.480 -0.000 0.000 0.304 155 M C -2.047 174.292 176.300 0.066 0.000 1.215 155 M CA -1.816 53.271 55.300 -0.355 0.000 0.871 155 M CB 2.624 35.021 32.600 -0.338 0.000 1.740 155 M HN -0.057 nan 8.290 nan 0.000 0.464 156 P HA -0.091 nan 4.420 nan 0.000 0.223 156 P C 1.257 178.653 177.300 0.160 0.000 1.144 156 P CA 1.290 64.468 63.100 0.130 0.000 0.783 156 P CB 0.020 31.789 31.700 0.115 0.000 0.771 157 G N -1.930 107.016 108.800 0.243 0.000 2.450 157 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 157 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 157 G C 0.334 175.142 174.900 -0.152 0.000 1.130 157 G CA 0.489 45.535 45.100 -0.090 0.000 0.760 157 G HN 0.222 nan 8.290 nan 0.000 0.557 158 F N -0.422 119.528 119.950 0.000 0.000 2.557 158 F HA 0.426 4.953 4.527 -0.000 0.000 0.336 158 F C 0.054 175.871 175.800 0.028 0.000 1.058 158 F CA -1.389 56.614 58.000 0.006 0.000 0.988 158 F CB 1.122 40.116 39.000 -0.010 0.000 1.275 158 F HN -0.228 nan 8.300 nan 0.000 0.488 159 N N 0.959 119.794 118.700 0.226 0.000 2.458 159 N HA 0.022 4.762 4.740 -0.000 0.000 0.270 159 N C -0.965 174.663 175.510 0.197 0.000 1.102 159 N CA -0.287 52.864 53.050 0.169 0.000 0.967 159 N CB 0.465 39.019 38.487 0.112 0.000 1.078 159 N HN 0.533 nan 8.380 nan 0.000 0.471 160 Y N 1.844 122.188 120.300 0.073 0.000 2.620 160 Y HA -0.059 4.491 4.550 -0.000 0.000 0.330 160 Y C 0.117 176.042 175.900 0.041 0.000 1.186 160 Y CA 0.567 58.700 58.100 0.055 0.000 1.467 160 Y CB 0.476 38.965 38.460 0.047 0.000 1.262 160 Y HN 0.377 nan 8.280 nan 0.000 0.550 161 E N 5.421 125.359 120.200 -0.437 0.000 2.210 161 E HA 0.468 4.818 4.350 -0.000 0.000 0.266 161 E C -0.407 175.756 176.600 -0.730 0.000 0.883 161 E CA -0.868 55.297 56.400 -0.391 0.000 0.761 161 E CB 1.754 31.327 29.700 -0.211 0.000 1.156 161 E HN 0.865 nan 8.360 nan 0.000 0.412 162 A N 4.298 126.910 122.820 -0.346 0.000 2.482 162 A HA 0.200 4.519 4.320 -0.000 0.000 0.249 162 A C -2.033 175.434 177.584 -0.194 0.000 1.114 162 A CA -0.449 51.477 52.037 -0.185 0.000 0.797 162 A CB -0.711 18.303 19.000 0.024 0.000 1.067 162 A HN 0.332 nan 8.150 nan 0.000 0.514 163 P HA 0.196 nan 4.420 nan 0.000 0.274 163 P C -1.709 175.543 177.300 -0.080 0.000 1.260 163 P CA -0.937 62.113 63.100 -0.084 0.000 0.793 163 P CB -0.297 31.385 31.700 -0.029 0.000 1.048 164 P HA -0.149 nan 4.420 nan 0.000 0.202 164 P C -0.309 176.957 177.300 -0.058 0.000 1.121 164 P CA 1.461 64.514 63.100 -0.078 0.000 0.939 164 P CB -0.397 31.249 31.700 -0.091 0.000 0.761 165 T N -3.131 111.393 114.554 -0.051 0.000 0.541 165 T HA -0.133 4.217 4.350 -0.000 0.000 0.774 165 T C -0.156 174.515 174.700 -0.048 0.000 0.992 165 T CA 0.260 62.335 62.100 -0.042 0.000 4.077 165 T CB -1.124 67.721 68.868 -0.038 0.000 2.303 165 T HN 0.423 nan 8.240 nan 0.000 0.398 166 Q N 0.953 120.721 119.800 -0.053 0.000 2.141 166 Q HA 0.477 4.817 4.340 -0.000 0.000 0.248 166 Q C 0.420 176.373 176.000 -0.079 0.000 0.834 166 Q CA 1.346 57.114 55.803 -0.059 0.000 1.096 166 Q CB -0.394 28.311 28.738 -0.055 0.000 1.189 166 Q HN 1.809 nan 8.270 nan 0.000 0.471 167 H N -0.026 118.998 119.070 -0.077 0.000 2.673 167 H HA -0.185 4.371 4.556 -0.000 0.000 0.318 167 H C -0.990 174.248 175.328 -0.151 0.000 0.998 167 H CA 1.373 57.363 56.048 -0.096 0.000 1.045 167 H CB -1.802 27.911 29.762 -0.082 0.000 1.623 167 H HN 0.437 nan 8.280 nan 0.000 0.359 168 K N 0.025 120.326 120.400 -0.166 0.000 2.267 168 K HA 0.829 5.149 4.320 -0.000 0.000 0.236 168 K C 0.176 176.593 176.600 -0.305 0.000 1.030 168 K CA -0.662 55.468 56.287 -0.262 0.000 0.930 168 K CB 1.772 34.155 32.500 -0.195 0.000 1.182 168 K HN 0.465 nan 8.250 nan 0.000 0.474 169 I N 0.782 121.069 120.570 -0.472 0.000 2.648 169 I HA 0.132 4.302 4.170 -0.000 0.000 0.304 169 I C 0.031 176.034 176.117 -0.190 0.000 1.009 169 I CA -0.792 60.273 61.300 -0.392 0.000 1.114 169 I CB 1.432 39.044 38.000 -0.646 0.000 1.293 169 I HN 0.404 nan 8.210 nan 0.000 0.449 170 N N 6.296 124.970 118.700 -0.043 0.000 2.401 170 N HA 0.197 4.937 4.740 -0.000 0.000 0.255 170 N C -1.815 173.778 175.510 0.140 0.000 1.110 170 N CA -1.906 51.179 53.050 0.060 0.000 0.949 170 N CB 1.373 39.924 38.487 0.106 0.000 1.110 170 N HN 0.284 nan 8.380 nan 0.000 0.490 171 P HA -0.142 nan 4.420 nan 0.000 0.221 171 P C 0.525 177.811 177.300 -0.024 0.000 1.145 171 P CA 1.259 64.401 63.100 0.070 0.000 0.795 171 P CB 0.023 31.516 31.700 -0.345 0.000 0.775 172 Y N 0.233 120.617 120.300 0.140 0.000 2.561 172 Y HA -0.018 4.532 4.550 -0.000 0.000 0.291 172 Y C 1.545 177.523 175.900 0.130 0.000 1.141 172 Y CA 0.816 58.989 58.100 0.121 0.000 1.303 172 Y CB -0.652 37.853 38.460 0.075 0.000 1.015 172 Y HN -0.047 nan 8.280 nan 0.000 0.547 173 D N 0.042 120.585 120.400 0.240 0.000 2.358 173 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 173 D C -0.134 176.265 176.300 0.165 0.000 1.123 173 D CA 0.387 54.493 54.000 0.177 0.000 0.833 173 D CB 0.405 41.281 40.800 0.127 0.000 0.946 173 D HN 0.264 nan 8.370 nan 0.000 0.505 174 I N 0.211 120.904 120.570 0.205 0.000 2.802 174 I HA 0.234 4.404 4.170 -0.000 0.000 0.298 174 I C -0.535 175.700 176.117 0.197 0.000 1.176 174 I CA -0.523 60.891 61.300 0.189 0.000 1.025 174 I CB 2.053 40.192 38.000 0.231 0.000 1.243 174 I HN -0.161 nan 8.210 nan 0.000 0.424 175 T N 2.020 116.649 114.554 0.125 0.000 2.927 175 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 175 T C 1.076 175.768 174.700 -0.013 0.000 0.998 175 T CA -0.083 62.089 62.100 0.121 0.000 1.019 175 T CB 1.547 70.474 68.868 0.097 0.000 1.061 175 T HN 0.743 nan 8.240 nan 0.000 0.518 176 G N 0.122 108.948 108.800 0.044 0.000 2.418 176 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.217 176 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.217 176 G C 1.740 176.601 174.900 -0.066 0.000 1.158 176 G CA 0.686 45.733 45.100 -0.088 0.000 0.771 176 G HN 1.083 nan 8.290 nan 0.000 0.545 177 A N 0.708 123.532 122.820 0.007 0.000 1.940 177 A HA -0.069 4.250 4.320 -0.000 0.000 0.219 177 A C 2.160 179.744 177.584 -0.000 0.000 1.176 177 A CA 2.066 54.112 52.037 0.014 0.000 0.631 177 A CB -0.342 18.674 19.000 0.026 0.000 0.814 177 A HN 0.470 nan 8.150 nan 0.000 0.446 178 E N -0.618 119.581 120.200 -0.001 0.000 2.112 178 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 178 E C 1.891 178.526 176.600 0.059 0.000 0.979 178 E CA 0.794 57.209 56.400 0.026 0.000 0.814 178 E CB -0.134 29.612 29.700 0.077 0.000 0.762 178 E HN 0.371 nan 8.360 nan 0.000 0.460 179 V N 1.854 121.774 119.914 0.010 0.000 2.370 179 V HA -0.329 3.790 4.120 -0.000 0.000 0.252 179 V C 2.267 178.424 176.094 0.105 0.000 1.068 179 V CA 1.561 63.915 62.300 0.090 0.000 1.061 179 V CB -0.674 30.930 31.823 -0.364 0.000 0.656 179 V HN 0.332 nan 8.190 nan 0.000 0.455 180 L N -0.488 120.742 121.223 0.012 0.000 2.043 180 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 180 L C 2.618 179.451 176.870 -0.062 0.000 1.075 180 L CA 1.942 56.799 54.840 0.028 0.000 0.752 180 L CB -0.817 41.286 42.059 0.074 0.000 0.891 180 L HN 0.314 nan 8.230 nan 0.000 0.432 181 K N -0.421 119.853 120.400 -0.210 0.000 2.189 181 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 181 K C 1.379 177.672 176.600 -0.511 0.000 1.046 181 K CA 1.789 57.805 56.287 -0.451 0.000 0.928 181 K CB -0.251 31.766 32.500 -0.805 0.000 0.720 181 K HN 0.357 nan 8.250 nan 0.000 0.458 182 Y N -0.397 119.901 120.300 -0.003 0.000 2.524 182 Y HA 0.221 4.771 4.550 -0.000 0.000 0.266 182 Y C 0.165 176.048 175.900 -0.029 0.000 1.180 182 Y CA -0.330 57.760 58.100 -0.017 0.000 1.244 182 Y CB 0.598 39.046 38.460 -0.021 0.000 1.125 182 Y HN -0.133 nan 8.280 nan 0.000 0.524 183 I N 0.929 121.500 120.570 0.000 0.000 2.436 183 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 183 I C -0.806 175.209 176.117 -0.171 0.000 1.010 183 I CA -0.921 60.293 61.300 -0.143 0.000 1.098 183 I CB 1.726 39.505 38.000 -0.369 0.000 1.266 183 I HN -0.010 nan 8.210 nan 0.000 0.434 184 D N 5.603 125.923 120.400 -0.133 0.000 2.412 184 D HA 0.232 4.872 4.640 -0.000 0.000 0.224 184 D C 0.660 176.920 176.300 -0.067 0.000 1.093 184 D CA -0.309 53.664 54.000 -0.046 0.000 0.850 184 D CB 0.678 41.475 40.800 -0.006 0.000 1.046 184 D HN 0.276 nan 8.370 nan 0.000 0.507 185 F N 2.093 122.056 119.950 0.022 0.000 2.293 185 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 185 F C 2.101 177.912 175.800 0.019 0.000 1.086 185 F CA 0.578 58.592 58.000 0.023 0.000 1.375 185 F CB 0.011 39.021 39.000 0.016 0.000 1.045 185 F HN 0.410 nan 8.300 nan 0.000 0.516 186 N N 0.341 119.146 118.700 0.175 0.000 2.573 186 N HA -0.088 4.652 4.740 -0.000 0.000 0.187 186 N C 1.884 177.432 175.510 0.064 0.000 1.107 186 N CA 0.910 54.020 53.050 0.101 0.000 0.918 186 N CB -0.202 38.328 38.487 0.071 0.000 0.966 186 N HN 0.293 nan 8.380 nan 0.000 0.448 187 A N 0.660 123.509 122.820 0.047 0.000 1.898 187 A HA 0.185 4.505 4.320 -0.000 0.000 0.214 187 A C 1.327 178.927 177.584 0.026 0.000 1.183 187 A CA 1.167 53.220 52.037 0.025 0.000 0.622 187 A CB -0.212 18.793 19.000 0.008 0.000 0.824 187 A HN 0.257 nan 8.150 nan 0.000 0.444 188 G N 0.435 109.254 108.800 0.031 0.000 2.883 188 G HA2 0.450 4.410 3.960 -0.000 0.000 0.285 188 G HA3 0.450 4.410 3.960 -0.000 0.000 0.285 188 G C -1.181 173.730 174.900 0.019 0.000 1.526 188 G CA -0.575 44.536 45.100 0.018 0.000 1.062 188 G HN 0.156 nan 8.290 nan 0.000 0.550 189 N N 3.734 122.439 118.700 0.009 0.000 2.767 189 N HA 0.090 4.830 4.740 -0.000 0.000 0.238 189 N C 1.396 176.907 175.510 0.001 0.000 1.083 189 N CA -0.645 52.411 53.050 0.011 0.000 0.964 189 N CB 1.551 40.044 38.487 0.010 0.000 1.252 189 N HN 0.263 nan 8.380 nan 0.000 0.512 190 I N 1.402 121.969 120.570 -0.004 0.000 2.145 190 I HA -0.323 3.847 4.170 -0.000 0.000 0.244 190 I C 2.428 178.545 176.117 -0.001 0.000 1.075 190 I CA 1.116 62.400 61.300 -0.025 0.000 1.332 190 I CB -1.448 36.541 38.000 -0.018 0.000 1.033 190 I HN 0.372 nan 8.210 nan 0.000 0.410 191 A N 0.392 123.208 122.820 -0.006 0.000 1.892 191 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 191 A C 2.478 180.076 177.584 0.024 0.000 1.188 191 A CA 2.229 54.258 52.037 -0.013 0.000 0.631 191 A CB -0.728 18.244 19.000 -0.047 0.000 0.822 191 A HN 0.452 nan 8.150 nan 0.000 0.447 192 K N -0.627 119.786 120.400 0.022 0.000 2.152 192 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 192 K C 2.214 178.854 176.600 0.066 0.000 1.048 192 K CA 1.641 57.952 56.287 0.039 0.000 0.933 192 K CB -0.169 32.346 32.500 0.024 0.000 0.721 192 K HN 0.682 nan 8.250 nan 0.000 0.447 193 Q N 0.161 119.999 119.800 0.062 0.000 2.083 193 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 193 Q C 2.228 178.333 176.000 0.176 0.000 0.969 193 Q CA 1.035 56.887 55.803 0.081 0.000 0.838 193 Q CB 0.041 28.799 28.738 0.033 0.000 0.900 193 Q HN 0.337 nan 8.270 nan 0.000 0.436 194 L N 0.153 121.501 121.223 0.208 0.000 2.056 194 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 194 L C 2.320 179.492 176.870 0.503 0.000 1.078 194 L CA 0.426 55.504 54.840 0.396 0.000 0.749 194 L CB -0.327 41.895 42.059 0.271 0.000 0.901 194 L HN 0.221 nan 8.230 nan 0.000 0.433 195 L N 0.341 121.749 121.223 0.308 0.000 2.083 195 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 195 L C 2.201 179.194 176.870 0.205 0.000 1.083 195 L CA 1.713 56.721 54.840 0.280 0.000 0.752 195 L CB -0.680 41.472 42.059 0.155 0.000 0.899 195 L HN 0.294 nan 8.230 nan 0.000 0.433 196 N N -0.994 117.791 118.700 0.142 0.000 2.459 196 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 196 N C 1.581 177.088 175.510 -0.005 0.000 1.046 196 N CA 0.765 53.852 53.050 0.063 0.000 0.904 196 N CB 0.037 38.546 38.487 0.037 0.000 0.964 196 N HN 0.484 nan 8.380 nan 0.000 0.444 197 Q N -1.278 118.520 119.800 -0.004 0.000 2.280 197 Q HA 0.287 4.627 4.340 -0.000 0.000 0.228 197 Q C -0.807 174.759 176.000 -0.722 0.000 0.857 197 Q CA 0.084 55.668 55.803 -0.365 0.000 0.939 197 Q CB 0.612 29.048 28.738 -0.502 0.000 1.114 197 Q HN 0.094 nan 8.270 nan 0.000 0.514 198 F N 0.921 120.771 119.950 -0.166 0.000 2.467 198 F HA 0.286 4.813 4.527 -0.000 0.000 0.336 198 F C 0.050 175.650 175.800 -0.334 0.000 1.123 198 F CA -1.261 56.511 58.000 -0.381 0.000 0.964 198 F CB 1.366 39.922 39.000 -0.740 0.000 1.136 198 F HN -0.151 nan 8.300 nan 0.000 0.447 199 E N 2.056 122.161 120.200 -0.158 0.000 2.415 199 E HA 0.325 4.675 4.350 -0.000 0.000 0.263 199 E C 1.131 177.730 176.600 -0.002 0.000 0.995 199 E CA 0.875 57.242 56.400 -0.056 0.000 0.915 199 E CB 0.518 30.197 29.700 -0.034 0.000 0.951 199 E HN 0.955 nan 8.360 nan 0.000 0.449 200 G N 3.966 112.827 108.800 0.102 0.000 2.168 200 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 200 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 200 G C -0.041 175.078 174.900 0.366 0.000 0.977 200 G CA 0.097 45.321 45.100 0.207 0.000 0.659 200 G HN 0.447 nan 8.290 nan 0.000 0.533 201 F N 1.795 121.841 119.950 0.161 0.000 2.406 201 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 201 F C 1.176 177.049 175.800 0.122 0.000 1.153 201 F CA -0.959 57.126 58.000 0.142 0.000 1.218 201 F CB 1.499 40.583 39.000 0.141 0.000 1.215 201 F HN 0.408 nan 8.300 nan 0.000 0.570 202 S N 1.044 116.874 115.700 0.217 0.000 2.595 202 S HA 0.519 4.989 4.470 -0.000 0.000 0.281 202 S C -2.434 172.137 174.600 -0.049 0.000 1.117 202 S CA -1.525 56.728 58.200 0.089 0.000 0.873 202 S CB 2.333 65.580 63.200 0.078 0.000 1.108 202 S HN 0.160 nan 8.310 nan 0.000 0.477 203 P HA -0.193 nan 4.420 nan 0.000 0.219 203 P C 1.530 178.698 177.300 -0.221 0.000 1.161 203 P CA 1.429 64.461 63.100 -0.113 0.000 0.909 203 P CB -0.113 31.535 31.700 -0.087 0.000 0.793 204 L N -1.945 119.100 121.223 -0.296 0.000 1.997 204 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 204 L C 2.425 178.983 176.870 -0.521 0.000 1.074 204 L CA 1.564 56.103 54.840 -0.502 0.000 0.763 204 L CB -0.879 40.709 42.059 -0.785 0.000 0.890 204 L HN -0.033 nan 8.230 nan 0.000 0.434 205 I N -0.801 119.502 120.570 -0.445 0.000 2.406 205 I HA -0.209 3.960 4.170 -0.000 0.000 0.249 205 I C 2.570 178.397 176.117 -0.482 0.000 1.122 205 I CA 1.685 62.720 61.300 -0.442 0.000 1.431 205 I CB -0.272 37.527 38.000 -0.334 0.000 1.087 205 I HN 0.395 nan 8.210 nan 0.000 0.424 206 T N -1.738 112.551 114.554 -0.442 0.000 2.708 206 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 206 T C 1.777 176.334 174.700 -0.238 0.000 1.037 206 T CA 2.056 63.955 62.100 -0.335 0.000 1.146 206 T CB -1.187 67.575 68.868 -0.176 0.000 0.865 206 T HN 0.444 nan 8.240 nan 0.000 0.435 207 N N 1.177 119.738 118.700 -0.232 0.000 2.120 207 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 207 N C 2.035 177.410 175.510 -0.226 0.000 1.024 207 N CA 1.115 54.044 53.050 -0.202 0.000 0.852 207 N CB -0.216 38.151 38.487 -0.199 0.000 1.003 207 N HN 0.443 nan 8.380 nan 0.000 0.424 208 E N 1.353 121.376 120.200 -0.295 0.000 2.097 208 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 208 E C 1.669 178.141 176.600 -0.214 0.000 1.000 208 E CA 1.169 57.400 56.400 -0.283 0.000 0.804 208 E CB -0.130 29.361 29.700 -0.348 0.000 0.740 208 E HN 0.355 nan 8.360 nan 0.000 0.454 209 I N -0.844 119.597 120.570 -0.216 0.000 2.163 209 I HA -0.235 3.934 4.170 -0.000 0.000 0.240 209 I C 2.319 178.384 176.117 -0.086 0.000 1.081 209 I CA 0.719 61.928 61.300 -0.153 0.000 1.353 209 I CB -0.367 37.540 38.000 -0.155 0.000 1.054 209 I HN 0.007 nan 8.210 nan 0.000 0.407 210 V N 0.882 120.746 119.914 -0.082 0.000 2.370 210 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 210 V C 2.575 178.634 176.094 -0.058 0.000 1.068 210 V CA 2.381 64.656 62.300 -0.043 0.000 1.061 210 V CB -0.696 31.098 31.823 -0.048 0.000 0.656 210 V HN 0.664 nan 8.190 nan 0.000 0.455 211 S N -0.300 115.342 115.700 -0.098 0.000 2.603 211 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 211 S C 1.550 176.090 174.600 -0.099 0.000 0.972 211 S CA 0.500 58.635 58.200 -0.109 0.000 0.935 211 S CB -0.278 62.840 63.200 -0.137 0.000 0.769 211 S HN 0.522 nan 8.310 nan 0.000 0.536 212 R N 1.041 121.494 120.500 -0.079 0.000 2.426 212 R HA 0.391 4.730 4.340 -0.000 0.000 0.263 212 R C -0.022 176.252 176.300 -0.044 0.000 0.961 212 R CA 0.042 56.103 56.100 -0.065 0.000 1.086 212 R CB -0.066 30.199 30.300 -0.059 0.000 1.186 212 R HN 0.409 nan 8.270 nan 0.000 0.537 213 R N -1.078 119.392 120.500 -0.049 0.000 2.733 213 R HA 0.195 4.535 4.340 -0.000 0.000 0.272 213 R C 0.417 176.652 176.300 -0.110 0.000 1.029 213 R CA -0.707 55.367 56.100 -0.044 0.000 0.888 213 R CB 0.578 30.884 30.300 0.010 0.000 1.251 213 R HN -0.079 nan 8.270 nan 0.000 0.464 214 Q N -0.128 119.573 119.800 -0.164 0.000 2.245 214 Q HA 0.135 4.475 4.340 -0.000 0.000 0.201 214 Q C -0.512 175.048 176.000 -0.733 0.000 0.955 214 Q CA 1.344 56.874 55.803 -0.455 0.000 0.870 214 Q CB 0.351 28.796 28.738 -0.488 0.000 0.945 214 Q HN 0.227 nan 8.270 nan 0.000 0.461 215 F N -0.841 119.113 119.950 0.007 0.000 2.588 215 F HA 0.388 4.915 4.527 -0.000 0.000 0.310 215 F C -0.321 175.503 175.800 0.039 0.000 1.082 215 F CA -1.069 56.941 58.000 0.016 0.000 0.929 215 F CB 1.466 40.466 39.000 0.000 0.000 1.254 215 F HN -0.164 nan 8.300 nan 0.000 0.455 216 M N 2.721 122.494 119.600 0.288 0.000 2.080 216 M HA 0.426 4.906 4.480 -0.000 0.000 0.350 216 M C -0.056 176.410 176.300 0.277 0.000 1.173 216 M CA -0.094 55.380 55.300 0.290 0.000 1.052 216 M CB 0.603 33.378 32.600 0.293 0.000 1.577 216 M HN 0.821 nan 8.290 nan 0.000 0.455 217 T N -1.105 113.498 114.554 0.082 0.000 2.787 217 T HA 0.387 4.737 4.350 -0.000 0.000 0.297 217 T C 0.936 175.260 174.700 -0.627 0.000 1.221 217 T CA -0.112 61.652 62.100 -0.559 0.000 1.006 217 T CB 1.075 69.765 68.868 -0.296 0.000 1.328 217 T HN 0.563 nan 8.240 nan 0.000 0.509 218 S N 0.611 115.766 115.700 -0.908 0.000 2.419 218 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 218 S C 1.867 176.426 174.600 -0.068 0.000 1.019 218 S CA 1.725 59.760 58.200 -0.275 0.000 0.982 218 S CB -1.090 61.977 63.200 -0.223 0.000 0.789 218 S HN 0.652 nan 8.310 nan 0.000 0.490 219 S N 1.418 117.062 115.700 -0.093 0.000 2.395 219 S HA -0.020 4.449 4.470 -0.000 0.000 0.225 219 S C 2.205 176.818 174.600 0.022 0.000 1.027 219 S CA 1.364 59.551 58.200 -0.022 0.000 0.965 219 S CB -0.545 62.638 63.200 -0.029 0.000 0.812 219 S HN 0.951 nan 8.310 nan 0.000 0.482 220 T N 0.311 114.886 114.554 0.035 0.000 3.031 220 T HA 0.171 4.521 4.350 -0.000 0.000 0.254 220 T C 1.729 176.495 174.700 0.111 0.000 1.060 220 T CA 0.189 62.332 62.100 0.071 0.000 1.135 220 T CB -0.457 68.460 68.868 0.082 0.000 0.896 220 T HN 0.155 nan 8.240 nan 0.000 0.472 221 L N 3.025 124.351 121.223 0.171 0.000 1.989 221 L HA 0.126 4.466 4.340 -0.000 0.000 0.211 221 L C -0.917 176.051 176.870 0.163 0.000 1.071 221 L CA 1.769 56.732 54.840 0.205 0.000 0.749 221 L CB -1.617 40.636 42.059 0.322 0.000 0.890 221 L HN 0.101 nan 8.230 nan 0.000 0.431 222 P HA -0.195 nan 4.420 nan 0.000 0.215 222 P C 1.475 178.865 177.300 0.149 0.000 1.157 222 P CA 1.701 64.870 63.100 0.114 0.000 0.874 222 P CB 0.022 31.769 31.700 0.079 0.000 0.790 223 E N -0.739 119.527 120.200 0.111 0.000 2.058 223 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 223 E C 2.096 178.751 176.600 0.090 0.000 0.997 223 E CA 1.436 57.890 56.400 0.090 0.000 0.801 223 E CB -0.619 29.118 29.700 0.062 0.000 0.746 223 E HN 0.124 nan 8.360 nan 0.000 0.450 224 A N 0.741 123.618 122.820 0.095 0.000 1.845 224 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 224 A C 2.017 179.641 177.584 0.066 0.000 1.195 224 A CA 1.359 53.433 52.037 0.060 0.000 0.616 224 A CB -1.028 18.005 19.000 0.054 0.000 0.832 224 A HN 0.361 nan 8.150 nan 0.000 0.443 225 F N 1.289 121.220 119.950 -0.033 0.000 2.032 225 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 225 F C 2.019 177.801 175.800 -0.029 0.000 1.125 225 F CA 2.617 60.587 58.000 -0.050 0.000 1.202 225 F CB -0.288 38.679 39.000 -0.055 0.000 0.958 225 F HN 0.287 nan 8.300 nan 0.000 0.491 226 D N 0.060 120.596 120.400 0.228 0.000 2.092 226 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 226 D C 2.238 178.539 176.300 0.001 0.000 0.994 226 D CA 1.591 55.665 54.000 0.124 0.000 0.828 226 D CB -0.691 40.207 40.800 0.163 0.000 0.963 226 D HN 0.513 nan 8.370 nan 0.000 0.450 227 E N 0.303 120.509 120.200 0.010 0.000 2.086 227 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 227 E C 2.143 178.710 176.600 -0.055 0.000 1.012 227 E CA 1.087 57.479 56.400 -0.013 0.000 0.812 227 E CB 0.101 29.795 29.700 -0.010 0.000 0.743 227 E HN 0.039 nan 8.360 nan 0.000 0.453 228 V N 0.920 120.766 119.914 -0.113 0.000 2.358 228 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 228 V C 2.417 178.426 176.094 -0.142 0.000 1.047 228 V CA 1.466 63.677 62.300 -0.148 0.000 1.035 228 V CB -0.332 31.359 31.823 -0.219 0.000 0.658 228 V HN 0.380 nan 8.190 nan 0.000 0.452 229 M N -0.240 119.210 119.600 -0.250 0.000 2.229 229 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 229 M C 2.422 178.724 176.300 0.002 0.000 1.063 229 M CA 1.966 57.146 55.300 -0.201 0.000 1.114 229 M CB -1.397 30.956 32.600 -0.411 0.000 1.387 229 M HN 0.409 nan 8.290 nan 0.000 0.420 230 A N 0.439 123.260 122.820 0.002 0.000 1.883 230 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 230 A C 2.086 179.707 177.584 0.062 0.000 1.186 230 A CA 1.840 53.907 52.037 0.050 0.000 0.624 230 A CB -0.808 18.215 19.000 0.038 0.000 0.822 230 A HN 0.547 nan 8.150 nan 0.000 0.444 231 E N -0.704 119.520 120.200 0.039 0.000 2.160 231 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 231 E C 2.141 178.818 176.600 0.129 0.000 0.991 231 E CA 1.581 58.014 56.400 0.055 0.000 0.810 231 E CB -0.292 29.415 29.700 0.011 0.000 0.742 231 E HN 0.887 nan 8.360 nan 0.000 0.466 232 T N -0.864 113.797 114.554 0.178 0.000 2.962 232 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 232 T C 1.548 176.376 174.700 0.214 0.000 1.088 232 T CA 0.834 63.126 62.100 0.319 0.000 1.127 232 T CB -0.082 69.011 68.868 0.376 0.000 0.883 232 T HN 0.040 nan 8.240 nan 0.000 0.493 233 K N -0.021 120.472 120.400 0.155 0.000 2.459 233 K HA 0.245 4.565 4.320 -0.000 0.000 0.193 233 K C -0.189 176.447 176.600 0.059 0.000 1.030 233 K CA -0.205 56.133 56.287 0.085 0.000 1.026 233 K CB -0.006 32.544 32.500 0.083 0.000 0.809 233 K HN 0.244 nan 8.250 nan 0.000 0.504 234 L N 1.754 123.025 121.223 0.080 0.000 2.421 234 L HA 0.223 4.563 4.340 -0.000 0.000 0.263 234 L C -2.130 174.777 176.870 0.062 0.000 1.122 234 L CA -2.533 52.343 54.840 0.060 0.000 0.804 234 L CB 0.042 42.137 42.059 0.059 0.000 1.150 234 L HN -0.070 nan 8.230 nan 0.000 0.457 235 P HA 0.133 nan 4.420 nan 0.000 0.266 235 P C -2.630 174.712 177.300 0.071 0.000 1.195 235 P CA -0.765 62.355 63.100 0.034 0.000 0.768 235 P CB -0.317 31.395 31.700 0.021 0.000 0.838 236 P HA 0.235 nan 4.420 nan 0.000 0.280 236 P C -0.747 176.631 177.300 0.130 0.000 1.272 236 P CA -0.342 62.859 63.100 0.168 0.000 0.819 236 P CB 0.738 32.551 31.700 0.188 0.000 1.122 237 T N 2.161 116.806 114.554 0.152 0.000 2.929 237 T HA 0.349 4.699 4.350 -0.000 0.000 0.331 237 T C -2.454 172.370 174.700 0.207 0.000 1.120 237 T CA -1.334 60.854 62.100 0.146 0.000 0.973 237 T CB 0.141 69.081 68.868 0.120 0.000 1.036 237 T HN 0.283 nan 8.240 nan 0.000 0.502 238 P HA 0.362 nan 4.420 nan 0.000 0.266 238 P C -0.605 176.911 177.300 0.360 0.000 1.215 238 P CA -0.187 63.086 63.100 0.288 0.000 0.763 238 P CB 0.344 32.195 31.700 0.251 0.000 0.806 239 I N 4.146 124.964 120.570 0.414 0.000 2.607 239 I HA 0.478 4.647 4.170 -0.000 0.000 0.290 239 I C -1.485 174.894 176.117 0.436 0.000 1.129 239 I CA -1.203 60.341 61.300 0.406 0.000 1.042 239 I CB 1.350 39.549 38.000 0.332 0.000 1.242 239 I HN 0.069 nan 8.210 nan 0.000 0.421 240 F N 7.900 128.004 119.950 0.256 0.000 2.421 240 F HA 0.550 5.077 4.527 -0.000 0.000 0.337 240 F C -0.558 175.227 175.800 -0.025 0.000 1.105 240 F CA 0.134 58.245 58.000 0.185 0.000 1.049 240 F CB 0.723 39.907 39.000 0.307 0.000 1.139 240 F HN 0.517 nan 8.300 nan 0.000 0.479 244 H N 1.149 120.183 119.070 -0.060 0.000 2.486 244 H HA 0.025 4.581 4.556 -0.000 0.000 0.287 244 H C 0.862 176.180 175.328 -0.016 0.000 1.010 244 H CA 0.630 56.654 56.048 -0.040 0.000 1.324 244 H CB 0.540 30.275 29.762 -0.044 0.000 1.446 244 H HN 0.617 nan 8.280 nan 0.000 0.537 245 E N 1.164 121.420 120.200 0.094 0.000 2.068 245 E HA -0.159 4.190 4.350 -0.000 0.000 0.207 245 E C 1.911 178.529 176.600 0.029 0.000 1.032 245 E CA 2.437 58.867 56.400 0.051 0.000 0.839 245 E CB -0.304 29.423 29.700 0.046 0.000 0.758 245 E HN 0.284 nan 8.360 nan 0.000 0.457 246 T N -1.629 112.934 114.554 0.014 0.000 2.978 246 T HA 0.176 4.526 4.350 -0.000 0.000 0.262 246 T C 1.453 176.148 174.700 -0.007 0.000 1.063 246 T CA 1.173 63.276 62.100 0.005 0.000 1.140 246 T CB -0.280 68.590 68.868 0.005 0.000 0.886 246 T HN 0.460 nan 8.240 nan 0.000 0.470 247 G N 1.763 110.544 108.800 -0.031 0.000 2.284 247 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 247 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 247 G C 0.310 175.166 174.900 -0.074 0.000 0.997 247 G CA 0.650 45.720 45.100 -0.050 0.000 0.621 247 G HN 0.609 nan 8.290 nan 0.000 0.534 248 K N 1.466 121.834 120.400 -0.053 0.000 2.494 248 K HA 0.306 4.626 4.320 -0.000 0.000 0.273 248 K C 0.156 176.705 176.600 -0.085 0.000 0.970 248 K CA 0.745 57.011 56.287 -0.036 0.000 0.963 248 K CB 0.067 32.569 32.500 0.002 0.000 0.913 248 K HN 0.532 nan 8.250 nan 0.000 0.502 249 E N 2.192 122.367 120.200 -0.040 0.000 2.288 249 E HA 0.329 4.678 4.350 -0.000 0.000 0.268 249 E C -1.219 175.481 176.600 0.166 0.000 0.885 249 E CA -0.898 55.461 56.400 -0.068 0.000 0.767 249 E CB 2.051 31.715 29.700 -0.062 0.000 1.220 249 E HN 0.518 nan 8.360 nan 0.000 0.427 250 D N 0.942 121.387 120.400 0.075 0.000 2.596 250 D HA 0.475 5.114 4.640 -0.000 0.000 0.262 250 D C -1.255 175.054 176.300 0.016 0.000 1.210 250 D CA -0.428 53.592 54.000 0.033 0.000 0.873 250 D CB 2.196 43.009 40.800 0.022 0.000 1.408 250 D HN 0.330 nan 8.370 nan 0.000 0.441 251 F N -0.751 119.159 119.950 -0.067 0.000 2.645 251 F HA 0.764 5.291 4.527 -0.000 0.000 0.310 251 F C -1.647 174.346 175.800 0.321 0.000 1.102 251 F CA -0.706 57.321 58.000 0.045 0.000 0.952 251 F CB 1.429 40.308 39.000 -0.200 0.000 1.326 251 F HN 0.360 nan 8.300 nan 0.000 0.456 252 Y N 0.601 121.172 120.300 0.451 0.000 2.955 252 Y HA 0.402 4.952 4.550 -0.000 0.000 0.330 252 Y C -0.449 175.811 175.900 0.600 0.000 1.480 252 Y CA -1.687 56.684 58.100 0.452 0.000 1.096 252 Y CB 1.229 39.782 38.460 0.155 0.000 1.828 252 Y HN 0.601 nan 8.280 nan 0.000 0.428 253 F N 1.543 121.555 119.950 0.102 0.000 2.706 253 F HA 0.566 5.092 4.527 -0.000 0.000 0.313 253 F C -0.335 175.521 175.800 0.092 0.000 1.096 253 F CA -0.276 57.746 58.000 0.036 0.000 1.219 253 F CB 0.330 39.185 39.000 -0.242 0.000 1.051 253 F HN 0.199 nan 8.300 nan 0.000 0.568 254 I N -0.635 119.771 120.570 -0.273 0.000 3.174 254 I HA 0.490 4.660 4.170 -0.000 0.000 0.313 254 I C -1.203 174.930 176.117 0.027 0.000 1.155 254 I CA -1.539 59.680 61.300 -0.136 0.000 0.977 254 I CB 2.373 40.189 38.000 -0.306 0.000 1.248 254 I HN -0.093 nan 8.210 nan 0.000 0.453 255 K N 3.478 123.898 120.400 0.034 0.000 2.276 255 K HA 0.596 4.916 4.320 -0.000 0.000 0.285 255 K C -1.290 175.273 176.600 -0.062 0.000 1.062 255 K CA -0.500 55.842 56.287 0.091 0.000 0.918 255 K CB 1.405 33.967 32.500 0.103 0.000 1.055 255 K HN 0.558 nan 8.250 nan 0.000 0.477 256 L N 3.130 124.237 121.223 -0.194 0.000 2.296 256 L HA 0.166 4.506 4.340 -0.000 0.000 0.286 256 L C 1.246 177.950 176.870 -0.276 0.000 1.023 256 L CA -0.959 53.639 54.840 -0.404 0.000 0.812 256 L CB 1.302 42.832 42.059 -0.882 0.000 1.223 256 L HN 0.770 nan 8.230 nan 0.000 0.421 257 N N 1.931 120.511 118.700 -0.201 0.000 2.493 257 N HA -0.297 4.443 4.740 -0.000 0.000 0.191 257 N C 1.316 176.739 175.510 -0.146 0.000 1.041 257 N CA 1.546 54.518 53.050 -0.130 0.000 0.904 257 N CB 0.040 38.457 38.487 -0.116 0.000 0.948 257 N HN 0.785 nan 8.380 nan 0.000 0.446 258 Q N -1.834 117.808 119.800 -0.262 0.000 2.403 258 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 258 Q C 0.269 176.150 176.000 -0.199 0.000 0.932 258 Q CA 0.136 55.786 55.803 -0.256 0.000 0.945 258 Q CB -0.074 28.444 28.738 -0.368 0.000 1.045 258 Q HN 0.322 nan 8.270 nan 0.000 0.511 259 F N 1.284 121.064 119.950 -0.285 0.000 2.714 259 F HA 0.146 4.673 4.527 -0.000 0.000 0.294 259 F C 0.163 175.952 175.800 -0.019 0.000 1.120 259 F CA -0.613 57.117 58.000 -0.450 0.000 1.398 259 F CB -0.455 38.404 39.000 -0.235 0.000 1.120 259 F HN 0.194 nan 8.300 nan 0.000 0.589 260 N N 0.597 119.440 118.700 0.239 0.000 2.225 260 N HA -0.144 4.595 4.740 -0.000 0.000 0.257 260 N C 0.537 176.309 175.510 0.436 0.000 1.252 260 N CA 0.584 53.782 53.050 0.247 0.000 0.833 260 N CB 0.492 39.055 38.487 0.126 0.000 1.068 260 N HN 0.146 nan 8.380 nan 0.000 0.468 261 D N 0.145 120.739 120.400 0.323 0.000 2.435 261 D HA -0.061 4.579 4.640 -0.000 0.000 0.257 261 D C -0.455 175.855 176.300 0.017 0.000 1.290 261 D CA 0.321 54.389 54.000 0.113 0.000 0.994 261 D CB 0.079 40.930 40.800 0.084 0.000 1.014 261 D HN 0.673 nan 8.370 nan 0.000 0.378 262 D N -0.090 120.230 120.400 -0.133 0.000 2.341 262 D HA 0.220 4.859 4.640 -0.000 0.000 0.245 262 D C -0.770 175.410 176.300 -0.200 0.000 1.106 262 D CA 0.454 54.396 54.000 -0.097 0.000 0.905 262 D CB 0.870 41.711 40.800 0.069 0.000 1.202 262 D HN 0.194 nan 8.370 nan 0.000 0.426 263 T N -0.340 114.198 114.554 -0.026 0.000 3.393 263 T HA 0.412 4.762 4.350 -0.000 0.000 0.359 263 T C -1.300 173.462 174.700 0.103 0.000 1.380 263 T CA -0.944 61.172 62.100 0.026 0.000 1.132 263 T CB 0.181 69.075 68.868 0.044 0.000 1.284 263 T HN 0.060 nan 8.240 nan 0.000 0.477 264 V N 3.883 123.919 119.914 0.204 0.000 2.483 264 V HA 0.831 4.951 4.120 -0.000 0.000 0.295 264 V C 0.906 177.051 176.094 0.085 0.000 1.035 264 V CA -0.374 61.972 62.300 0.078 0.000 0.896 264 V CB 1.734 33.587 31.823 0.049 0.000 0.986 264 V HN 1.243 nan 8.190 nan 0.000 0.447 265 T N 1.374 115.882 114.554 -0.076 0.000 2.950 265 T HA 0.803 5.153 4.350 -0.000 0.000 0.288 265 T C -1.045 173.515 174.700 -0.232 0.000 1.035 265 T CA -0.587 61.534 62.100 0.034 0.000 1.028 265 T CB 1.704 70.618 68.868 0.076 0.000 1.109 265 T HN 0.378 nan 8.240 nan 0.000 0.514 266 Y N -0.857 119.498 120.300 0.091 0.000 2.634 266 Y HA 0.393 4.943 4.550 -0.000 0.000 0.340 266 Y C 0.970 176.901 175.900 0.051 0.000 1.058 266 Y CA -1.144 56.994 58.100 0.063 0.000 1.081 266 Y CB 1.468 39.968 38.460 0.067 0.000 1.295 266 Y HN 0.586 nan 8.280 nan 0.000 0.487 267 D N 0.244 120.767 120.400 0.206 0.000 2.218 267 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 267 D C 0.108 176.465 176.300 0.094 0.000 0.976 267 D CA 1.564 55.632 54.000 0.112 0.000 0.853 267 D CB 0.143 40.992 40.800 0.082 0.000 0.939 267 D HN 0.403 nan 8.370 nan 0.000 0.481 268 S N -1.936 113.836 115.700 0.120 0.000 2.587 268 S HA 0.242 4.712 4.470 -0.000 0.000 0.269 268 S C 0.158 174.798 174.600 0.067 0.000 1.154 268 S CA -0.776 57.464 58.200 0.066 0.000 0.824 268 S CB 0.687 63.910 63.200 0.038 0.000 1.118 268 S HN -0.174 nan 8.310 nan 0.000 0.462 269 L N 1.807 123.043 121.223 0.020 0.000 2.362 269 L HA 0.138 4.478 4.340 -0.000 0.000 0.219 269 L C 2.059 178.950 176.870 0.035 0.000 1.134 269 L CA 1.251 56.103 54.840 0.021 0.000 0.807 269 L CB -1.497 40.484 42.059 -0.129 0.000 0.927 269 L HN 0.677 nan 8.230 nan 0.000 0.447 270 N N -0.508 118.210 118.700 0.030 0.000 2.251 270 N HA -0.111 4.628 4.740 -0.000 0.000 0.181 270 N C 1.370 176.877 175.510 -0.005 0.000 1.019 270 N CA 0.887 53.962 53.050 0.042 0.000 0.862 270 N CB -0.084 38.443 38.487 0.067 0.000 0.992 270 N HN 0.248 nan 8.380 nan 0.000 0.429 271 D N 1.374 121.762 120.400 -0.020 0.000 2.106 271 D HA -0.148 4.492 4.640 -0.000 0.000 0.191 271 D C 2.069 178.155 176.300 -0.357 0.000 0.997 271 D CA 0.579 54.519 54.000 -0.099 0.000 0.834 271 D CB -0.461 40.355 40.800 0.027 0.000 0.956 271 D HN 0.099 nan 8.370 nan 0.000 0.448 272 L N 0.471 121.479 121.223 -0.358 0.000 1.990 272 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 272 L C 2.024 178.705 176.870 -0.315 0.000 1.072 272 L CA 1.598 56.150 54.840 -0.481 0.000 0.755 272 L CB -0.723 41.297 42.059 -0.065 0.000 0.889 272 L HN -0.013 nan 8.230 nan 0.000 0.432 273 L N -0.294 120.826 121.223 -0.172 0.000 2.017 273 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 273 L C 2.404 179.277 176.870 0.004 0.000 1.073 273 L CA 1.633 56.418 54.840 -0.092 0.000 0.745 273 L CB -1.703 40.369 42.059 0.021 0.000 0.894 273 L HN 0.329 nan 8.230 nan 0.000 0.432 274 D N -0.766 119.611 120.400 -0.038 0.000 2.133 274 D HA -0.233 4.407 4.640 -0.000 0.000 0.192 274 D C 2.391 178.656 176.300 -0.059 0.000 1.001 274 D CA 1.049 55.035 54.000 -0.023 0.000 0.844 274 D CB -0.033 40.746 40.800 -0.036 0.000 0.944 274 D HN 0.129 nan 8.370 nan 0.000 0.447 275 R N -0.096 120.306 120.500 -0.164 0.000 2.064 275 R HA -0.110 4.230 4.340 -0.000 0.000 0.228 275 R C 2.415 178.605 176.300 -0.183 0.000 1.144 275 R CA 0.885 56.862 56.100 -0.205 0.000 0.932 275 R CB -1.267 28.822 30.300 -0.352 0.000 0.833 275 R HN 0.242 nan 8.270 nan 0.000 0.429 276 F N 0.549 120.295 119.950 -0.341 0.000 2.236 276 F HA -0.230 4.297 4.527 -0.000 0.000 0.302 276 F C 0.768 176.261 175.800 -0.512 0.000 1.073 276 F CA 1.474 59.251 58.000 -0.372 0.000 1.336 276 F CB 0.005 38.749 39.000 -0.427 0.000 1.040 276 F HN 0.116 nan 8.300 nan 0.000 0.507 277 Y N -0.796 119.486 120.300 -0.030 0.000 2.708 277 Y HA 0.141 4.691 4.550 -0.000 0.000 0.287 277 Y C 1.268 177.062 175.900 -0.177 0.000 1.145 277 Y CA -0.467 57.535 58.100 -0.165 0.000 1.249 277 Y CB -0.448 37.927 38.460 -0.140 0.000 1.152 277 Y HN -0.046 nan 8.280 nan 0.000 0.532 278 D N 0.456 120.804 120.400 -0.086 0.000 2.234 278 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 278 D C 1.346 177.593 176.300 -0.088 0.000 0.962 278 D CA 0.523 54.478 54.000 -0.074 0.000 0.855 278 D CB 0.254 41.000 40.800 -0.091 0.000 0.951 278 D HN 0.300 nan 8.370 nan 0.000 0.500 279 A N 0.000 122.729 122.820 -0.151 0.000 2.254 279 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 279 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 279 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486