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 2d13_1_B DATA FIRST_RESID 2 DATA SEQUENCE VGLADVAVLY SGGKDSNYAL YWALKSGLRV RYLVSMVSEN XXXXXXXXXX DATA SEQUENCE VELTSLQARA LGIPIIKGFT XXXXXXEVED LKNVLEGLKV DGIVAGALXX DATA SEQUENCE XXQKERIENV ARELGLKVYT PAWEKDPYQY MLEIIKLGFK VVFVAVSAYG DATA SEQUENCE LNESWLGREL NYKNLEELKK LSEKYGIHIA GEGGEFETFV LDMPFFKAKI DATA SEQUENCE VIDDAEKFWD GLSGKFIIKR AHLEWK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.056 176.094 -0.063 0.000 1.182 2 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 2 V CB 0.000 nan 31.823 nan 0.000 1.184 3 G N -2.224 106.539 108.800 -0.062 0.000 2.320 3 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 3 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 3 G C -0.262 174.598 174.900 -0.067 0.000 1.306 3 G CA 0.125 45.177 45.100 -0.079 0.000 0.836 3 G HN 1.343 nan 8.290 nan 0.000 0.517 4 L N 0.163 121.338 121.223 -0.081 0.000 2.209 4 L HA 0.493 4.833 4.340 0.000 0.000 0.207 4 L C 1.285 178.136 176.870 -0.032 0.000 1.094 4 L CA 1.526 56.331 54.840 -0.059 0.000 0.790 4 L CB -0.244 41.768 42.059 -0.078 0.000 0.932 4 L HN 0.895 nan 8.230 nan 0.000 0.447 5 A N -0.881 121.915 122.820 -0.040 0.000 2.582 5 A HA 0.444 4.764 4.320 0.000 0.000 0.297 5 A C -1.745 175.834 177.584 -0.009 0.000 1.059 5 A CA -0.795 51.243 52.037 0.002 0.000 0.705 5 A CB 0.888 19.923 19.000 0.058 0.000 1.279 5 A HN -0.048 nan 8.150 nan 0.000 0.404 6 D N 1.057 121.465 120.400 0.013 0.000 2.308 6 D HA 0.483 5.123 4.640 0.000 0.000 0.251 6 D C 0.363 176.697 176.300 0.057 0.000 1.127 6 D CA 0.531 54.536 54.000 0.009 0.000 0.876 6 D CB 1.567 42.376 40.800 0.015 0.000 1.176 6 D HN 1.033 nan 8.370 nan 0.000 0.446 7 V N -1.307 118.636 119.914 0.049 0.000 3.181 7 V HA 0.960 5.080 4.120 0.000 0.000 0.308 7 V C -1.104 175.055 176.094 0.108 0.000 1.214 7 V CA -1.252 61.114 62.300 0.111 0.000 1.053 7 V CB 1.785 33.697 31.823 0.148 0.000 1.069 7 V HN 0.531 nan 8.190 nan 0.000 0.441 8 A N 1.111 124.019 122.820 0.147 0.000 2.355 8 A HA 0.871 5.191 4.320 0.000 0.000 0.317 8 A C -0.864 176.809 177.584 0.149 0.000 1.094 8 A CA -0.704 51.429 52.037 0.159 0.000 0.764 8 A CB 1.801 20.903 19.000 0.171 0.000 1.230 8 A HN 1.417 nan 8.150 nan 0.000 0.448 9 V N 3.847 123.848 119.914 0.145 0.000 2.347 9 V HA 0.244 4.364 4.120 0.000 0.000 0.280 9 V C 0.053 176.266 176.094 0.197 0.000 1.021 9 V CA -0.352 62.054 62.300 0.176 0.000 0.847 9 V CB 1.170 33.107 31.823 0.190 0.000 0.990 9 V HN 0.763 nan 8.190 nan 0.000 0.444 10 L N 5.789 127.117 121.223 0.174 0.000 2.500 10 L HA 0.252 4.592 4.340 0.000 0.000 0.272 10 L C -0.683 176.323 176.870 0.226 0.000 1.149 10 L CA 0.281 55.215 54.840 0.157 0.000 0.897 10 L CB -0.267 41.852 42.059 0.101 0.000 1.178 10 L HN 0.613 nan 8.230 nan 0.000 0.473 11 Y N 2.344 122.693 120.300 0.081 0.000 2.361 11 Y HA 0.232 4.782 4.550 0.000 0.000 0.337 11 Y C 0.724 176.684 175.900 0.099 0.000 0.965 11 Y CA -0.450 57.709 58.100 0.100 0.000 1.091 11 Y CB 1.930 40.448 38.460 0.096 0.000 1.182 11 Y HN 0.603 nan 8.280 nan 0.000 0.450 12 S N 1.770 117.360 115.700 -0.184 0.000 2.666 12 S HA 0.360 4.830 4.470 0.000 0.000 0.239 12 S C 1.230 175.763 174.600 -0.111 0.000 1.031 12 S CA 0.200 58.368 58.200 -0.054 0.000 1.015 12 S CB 0.542 63.745 63.200 0.004 0.000 0.981 12 S HN 1.591 nan 8.310 nan 0.000 0.547 13 G N 0.711 109.179 108.800 -0.553 0.000 2.199 13 G HA2 -0.145 3.815 3.960 0.000 0.000 0.254 13 G HA3 -0.145 3.815 3.960 0.000 0.000 0.254 13 G C 0.621 175.429 174.900 -0.153 0.000 0.982 13 G CA -0.014 44.916 45.100 -0.284 0.000 0.632 13 G HN 1.116 nan 8.290 nan 0.000 0.529 14 G N -0.017 108.728 108.800 -0.091 0.000 2.588 14 G HA2 0.517 4.477 3.960 0.000 0.000 0.278 14 G HA3 0.517 4.477 3.960 0.000 0.000 0.278 14 G C 1.085 175.976 174.900 -0.016 0.000 1.307 14 G CA 0.592 45.692 45.100 0.001 0.000 1.016 14 G HN 0.834 nan 8.290 nan 0.000 0.503 15 K N -0.985 119.432 120.400 0.029 0.000 2.097 15 K HA -0.076 4.245 4.320 0.000 0.000 0.205 15 K C 1.257 177.963 176.600 0.177 0.000 1.050 15 K CA 1.721 58.053 56.287 0.076 0.000 0.938 15 K CB -0.139 32.332 32.500 -0.049 0.000 0.718 15 K HN 0.314 nan 8.250 nan 0.000 0.442 16 D N 1.366 121.864 120.400 0.163 0.000 2.097 16 D HA -0.088 4.552 4.640 0.000 0.000 0.197 16 D C 2.077 178.531 176.300 0.256 0.000 0.984 16 D CA 1.305 55.459 54.000 0.257 0.000 0.826 16 D CB -0.226 40.683 40.800 0.182 0.000 0.973 16 D HN 0.213 nan 8.370 nan 0.000 0.460 17 S N 0.818 116.589 115.700 0.117 0.000 2.359 17 S HA -0.117 4.353 4.470 0.000 0.000 0.224 17 S C 1.688 176.413 174.600 0.209 0.000 1.035 17 S CA 0.778 59.024 58.200 0.075 0.000 1.018 17 S CB -0.232 62.829 63.200 -0.232 0.000 0.876 17 S HN 0.292 nan 8.310 nan 0.000 0.448 18 N N -0.028 118.790 118.700 0.197 0.000 2.244 18 N HA -0.104 4.636 4.740 0.000 0.000 0.183 18 N C 1.562 177.413 175.510 0.568 0.000 1.016 18 N CA 0.953 54.238 53.050 0.391 0.000 0.866 18 N CB -0.248 38.397 38.487 0.264 0.000 0.980 18 N HN 0.481 nan 8.380 nan 0.000 0.430 19 Y N 1.957 122.546 120.300 0.482 0.000 2.200 19 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 19 Y C 2.409 178.607 175.900 0.497 0.000 1.137 19 Y CA 1.448 59.838 58.100 0.483 0.000 1.163 19 Y CB -0.344 38.297 38.460 0.302 0.000 0.988 19 Y HN 0.020 nan 8.280 nan 0.000 0.518 20 A N 0.087 123.171 122.820 0.440 0.000 1.902 20 A HA -0.172 4.148 4.320 0.000 0.000 0.217 20 A C 2.156 179.946 177.584 0.344 0.000 1.181 20 A CA 1.687 53.933 52.037 0.349 0.000 0.623 20 A CB -1.192 17.985 19.000 0.296 0.000 0.818 20 A HN 0.555 nan 8.150 nan 0.000 0.443 21 L N -1.454 119.974 121.223 0.342 0.000 2.017 21 L HA -0.152 4.189 4.340 0.000 0.000 0.208 21 L C 2.303 179.271 176.870 0.163 0.000 1.073 21 L CA 2.520 57.514 54.840 0.257 0.000 0.745 21 L CB -1.041 41.221 42.059 0.338 0.000 0.894 21 L HN 0.523 nan 8.230 nan 0.000 0.432 22 Y N -1.164 119.240 120.300 0.173 0.000 2.114 22 Y HA -0.343 4.207 4.550 0.000 0.000 0.282 22 Y C 2.345 178.272 175.900 0.044 0.000 1.165 22 Y CA 2.273 60.487 58.100 0.191 0.000 1.148 22 Y CB -0.823 37.851 38.460 0.358 0.000 0.972 22 Y HN 0.450 nan 8.280 nan 0.000 0.504 23 W N 0.945 122.203 121.300 -0.071 0.000 2.335 23 W HA -0.251 4.409 4.660 0.000 0.000 0.311 23 W C 2.475 178.855 176.519 -0.230 0.000 1.213 23 W CA 2.935 60.176 57.345 -0.173 0.000 1.274 23 W CB -0.839 28.532 29.460 -0.148 0.000 1.148 23 W HN 0.154 nan 8.180 nan 0.000 0.498 24 A N 0.459 123.139 122.820 -0.233 0.000 1.883 24 A HA -0.211 4.110 4.320 0.000 0.000 0.217 24 A C 2.123 179.329 177.584 -0.631 0.000 1.186 24 A CA 2.083 53.792 52.037 -0.546 0.000 0.624 24 A CB -1.188 17.730 19.000 -0.137 0.000 0.822 24 A HN 0.424 nan 8.150 nan 0.000 0.444 25 L N -1.004 119.858 121.223 -0.601 0.000 2.017 25 L HA -0.187 4.153 4.340 0.000 0.000 0.208 25 L C 2.602 179.053 176.870 -0.698 0.000 1.073 25 L CA 1.819 56.189 54.840 -0.783 0.000 0.745 25 L CB -0.392 40.825 42.059 -1.403 0.000 0.894 25 L HN 0.321 nan 8.230 nan 0.000 0.432 26 K N 0.083 120.078 120.400 -0.674 0.000 2.209 26 K HA -0.106 4.214 4.320 0.000 0.000 0.204 26 K C 1.975 178.327 176.600 -0.414 0.000 1.048 26 K CA 1.417 57.448 56.287 -0.426 0.000 0.940 26 K CB -0.151 32.027 32.500 -0.536 0.000 0.729 26 K HN 0.088 nan 8.250 nan 0.000 0.451 27 S N -1.314 114.015 115.700 -0.618 0.000 2.527 27 S HA 0.159 4.630 4.470 0.000 0.000 0.222 27 S C 1.171 175.529 174.600 -0.403 0.000 0.985 27 S CA 0.652 58.506 58.200 -0.577 0.000 0.921 27 S CB 0.259 62.883 63.200 -0.960 0.000 0.772 27 S HN 0.622 nan 8.310 nan 0.000 0.529 28 G N 0.881 109.454 108.800 -0.377 0.000 2.179 28 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 28 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 28 G C 0.043 174.786 174.900 -0.262 0.000 0.990 28 G CA -0.341 44.599 45.100 -0.267 0.000 0.646 28 G HN 0.408 nan 8.290 nan 0.000 0.517 29 L N 0.527 121.547 121.223 -0.339 0.000 2.461 29 L HA 0.349 4.689 4.340 0.000 0.000 0.272 29 L C 1.268 178.002 176.870 -0.226 0.000 1.197 29 L CA -0.292 54.384 54.840 -0.273 0.000 0.836 29 L CB 0.564 42.420 42.059 -0.339 0.000 1.105 29 L HN 0.227 nan 8.230 nan 0.000 0.477 30 R N 2.036 122.441 120.500 -0.158 0.000 2.204 30 R HA 0.333 4.674 4.340 0.000 0.000 0.341 30 R C -1.139 175.079 176.300 -0.136 0.000 1.035 30 R CA -0.549 55.461 56.100 -0.149 0.000 0.887 30 R CB 0.812 31.042 30.300 -0.117 0.000 1.114 30 R HN 0.429 nan 8.270 nan 0.000 0.473 31 V N 7.025 126.842 119.914 -0.162 0.000 2.387 31 V HA 0.091 4.212 4.120 0.000 0.000 0.260 31 V C 1.156 177.137 176.094 -0.187 0.000 1.054 31 V CA -0.239 61.981 62.300 -0.134 0.000 0.967 31 V CB 0.934 32.675 31.823 -0.137 0.000 1.036 31 V HN 0.757 nan 8.190 nan 0.000 0.481 32 R N 3.353 123.724 120.500 -0.214 0.000 2.127 32 R HA 0.160 4.501 4.340 0.000 0.000 0.217 32 R C -0.375 175.421 176.300 -0.839 0.000 1.074 32 R CA 0.862 56.648 56.100 -0.523 0.000 0.991 32 R CB -0.048 29.939 30.300 -0.522 0.000 0.895 32 R HN 0.640 nan 8.270 nan 0.000 0.450 33 Y N -1.030 119.249 120.300 -0.035 0.000 2.581 33 Y HA 0.429 4.979 4.550 0.000 0.000 0.337 33 Y C -0.384 175.492 175.900 -0.040 0.000 1.108 33 Y CA -0.939 57.137 58.100 -0.039 0.000 1.033 33 Y CB 1.557 40.004 38.460 -0.023 0.000 1.318 33 Y HN -0.298 nan 8.280 nan 0.000 0.459 34 L N 2.776 124.061 121.223 0.103 0.000 2.309 34 L HA 0.743 5.083 4.340 0.000 0.000 0.282 34 L C -0.934 175.990 176.870 0.090 0.000 1.036 34 L CA -1.147 53.712 54.840 0.033 0.000 0.806 34 L CB 1.475 43.438 42.059 -0.159 0.000 1.220 34 L HN 0.356 nan 8.230 nan 0.000 0.429 35 V N 2.036 122.018 119.914 0.113 0.000 2.407 35 V HA 0.294 4.414 4.120 0.000 0.000 0.291 35 V C -0.164 175.978 176.094 0.080 0.000 1.018 35 V CA -0.342 61.997 62.300 0.065 0.000 0.842 35 V CB 1.673 33.524 31.823 0.046 0.000 0.996 35 V HN 0.769 nan 8.190 nan 0.000 0.426 36 S N 6.666 122.386 115.700 0.033 0.000 2.530 36 S HA 0.684 5.155 4.470 0.000 0.000 0.322 36 S C -0.510 174.045 174.600 -0.076 0.000 1.085 36 S CA -0.705 57.514 58.200 0.032 0.000 1.096 36 S CB 0.516 63.758 63.200 0.071 0.000 0.988 36 S HN 0.554 nan 8.310 nan 0.000 0.466 37 M N 4.656 124.226 119.600 -0.051 0.000 2.238 37 M HA 0.515 4.996 4.480 0.000 0.000 0.350 37 M C -0.841 175.427 176.300 -0.054 0.000 1.138 37 M CA -0.671 54.573 55.300 -0.093 0.000 1.040 37 M CB 1.306 33.879 32.600 -0.045 0.000 1.639 37 M HN 0.325 nan 8.290 nan 0.000 0.451 38 V N 2.195 122.066 119.914 -0.071 0.000 2.656 38 V HA 0.595 4.716 4.120 0.000 0.000 0.307 38 V C 0.135 176.303 176.094 0.123 0.000 1.051 38 V CA -0.671 61.666 62.300 0.061 0.000 0.893 38 V CB 2.097 34.021 31.823 0.168 0.000 0.999 38 V HN 1.035 nan 8.190 nan 0.000 0.426 39 S N 2.565 118.328 115.700 0.104 0.000 2.758 39 S HA 0.495 4.965 4.470 0.000 0.000 0.292 39 S C 0.392 175.049 174.600 0.095 0.000 1.131 39 S CA -0.671 57.585 58.200 0.093 0.000 0.997 39 S CB 1.506 64.740 63.200 0.057 0.000 1.111 39 S HN 0.598 nan 8.310 nan 0.000 0.552 40 E N 0.792 121.033 120.200 0.068 0.000 2.511 40 E HA 0.112 4.462 4.350 0.000 0.000 0.196 40 E C 0.212 176.832 176.600 0.033 0.000 1.066 40 E CA 0.114 56.542 56.400 0.047 0.000 0.871 40 E CB -0.424 29.296 29.700 0.032 0.000 0.863 40 E HN 0.604 nan 8.360 nan 0.000 0.520 53 E N 0.941 121.201 120.200 0.099 0.000 2.401 53 E HA -0.056 4.294 4.350 0.000 0.000 0.199 53 E C 1.825 178.481 176.600 0.092 0.000 1.023 53 E CA 1.461 57.914 56.400 0.089 0.000 0.859 53 E CB -0.080 29.654 29.700 0.057 0.000 0.780 53 E HN 0.655 nan 8.360 nan 0.000 0.523 54 L N 0.746 122.025 121.223 0.093 0.000 2.209 54 L HA -0.073 4.267 4.340 0.000 0.000 0.207 54 L C 2.562 179.631 176.870 0.331 0.000 1.094 54 L CA 1.372 56.299 54.840 0.145 0.000 0.790 54 L CB -0.659 41.330 42.059 -0.117 0.000 0.932 54 L HN 0.153 nan 8.230 nan 0.000 0.447 55 T N -3.999 110.748 114.554 0.322 0.000 2.803 55 T HA -0.155 4.195 4.350 0.000 0.000 0.269 55 T C 1.977 176.803 174.700 0.209 0.000 1.052 55 T CA 1.538 63.856 62.100 0.363 0.000 1.136 55 T CB -0.376 68.706 68.868 0.357 0.000 0.864 55 T HN 0.152 nan 8.240 nan 0.000 0.467 56 S N 1.214 117.003 115.700 0.148 0.000 2.402 56 S HA 0.166 4.636 4.470 0.000 0.000 0.229 56 S C 1.908 176.539 174.600 0.052 0.000 1.021 56 S CA 0.678 58.927 58.200 0.082 0.000 0.974 56 S CB -0.478 62.773 63.200 0.084 0.000 0.800 56 S HN 0.404 nan 8.310 nan 0.000 0.484 57 L N 1.211 122.486 121.223 0.085 0.000 2.027 57 L HA -0.169 4.171 4.340 0.000 0.000 0.206 57 L C 2.720 179.560 176.870 -0.051 0.000 1.074 57 L CA 1.302 56.169 54.840 0.045 0.000 0.745 57 L CB -0.508 41.613 42.059 0.104 0.000 0.898 57 L HN 0.351 nan 8.230 nan 0.000 0.433 58 Q N -0.483 119.313 119.800 -0.006 0.000 2.096 58 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 58 Q C 2.350 178.112 176.000 -0.397 0.000 0.982 58 Q CA 1.705 57.353 55.803 -0.259 0.000 0.850 58 Q CB -0.333 28.454 28.738 0.081 0.000 0.901 58 Q HN 0.570 nan 8.270 nan 0.000 0.422 59 A N 1.309 123.999 122.820 -0.217 0.000 1.908 59 A HA -0.250 4.071 4.320 0.000 0.000 0.218 59 A C 2.057 179.537 177.584 -0.172 0.000 1.181 59 A CA 1.676 53.579 52.037 -0.225 0.000 0.627 59 A CB -0.553 18.375 19.000 -0.120 0.000 0.818 59 A HN 0.243 nan 8.150 nan 0.000 0.445 60 R N -0.607 119.826 120.500 -0.112 0.000 2.075 60 R HA -0.065 4.275 4.340 0.000 0.000 0.232 60 R C 2.320 178.573 176.300 -0.079 0.000 1.126 60 R CA 1.290 57.370 56.100 -0.034 0.000 0.963 60 R CB -0.382 29.930 30.300 0.019 0.000 0.858 60 R HN 0.453 nan 8.270 nan 0.000 0.435 61 A N 0.631 123.277 122.820 -0.291 0.000 1.972 61 A HA -0.116 4.204 4.320 0.000 0.000 0.219 61 A C 2.050 179.415 177.584 -0.364 0.000 1.169 61 A CA 1.110 52.871 52.037 -0.460 0.000 0.635 61 A CB -0.293 18.290 19.000 -0.696 0.000 0.810 61 A HN 0.335 nan 8.150 nan 0.000 0.446 62 L N -1.903 119.079 121.223 -0.401 0.000 2.307 62 L HA 0.193 4.533 4.340 0.000 0.000 0.211 62 L C 1.777 178.601 176.870 -0.077 0.000 1.099 62 L CA 0.724 55.419 54.840 -0.241 0.000 0.816 62 L CB -0.132 41.742 42.059 -0.308 0.000 0.952 62 L HN 0.560 nan 8.230 nan 0.000 0.455 63 G N 0.868 109.635 108.800 -0.055 0.000 2.137 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 63 G C 0.066 174.931 174.900 -0.058 0.000 1.002 63 G CA -0.080 45.016 45.100 -0.008 0.000 0.702 63 G HN 0.265 nan 8.290 nan 0.000 0.515 64 I N 0.995 121.504 120.570 -0.102 0.000 2.378 64 I HA 0.320 4.490 4.170 0.000 0.000 0.291 64 I C -2.030 174.029 176.117 -0.097 0.000 0.992 64 I CA -2.601 58.625 61.300 -0.124 0.000 1.154 64 I CB 1.998 39.899 38.000 -0.164 0.000 1.315 64 I HN -0.165 nan 8.210 nan 0.000 0.448 65 P HA 0.115 nan 4.420 nan 0.000 0.265 65 P C -0.757 176.575 177.300 0.055 0.000 1.187 65 P CA 0.150 63.263 63.100 0.021 0.000 0.766 65 P CB 0.717 32.465 31.700 0.079 0.000 0.820 66 I N 3.203 123.804 120.570 0.052 0.000 2.465 66 I HA 0.397 4.567 4.170 0.000 0.000 0.291 66 I C -0.851 175.291 176.117 0.043 0.000 1.014 66 I CA -1.110 60.212 61.300 0.036 0.000 1.093 66 I CB 0.998 38.992 38.000 -0.010 0.000 1.267 66 I HN 0.162 nan 8.210 nan 0.000 0.431 67 I N 7.652 128.236 120.570 0.023 0.000 2.315 67 I HA 0.304 4.475 4.170 0.000 0.000 0.291 67 I C -0.261 175.804 176.117 -0.086 0.000 1.006 67 I CA -0.614 60.660 61.300 -0.042 0.000 1.265 67 I CB 1.065 39.005 38.000 -0.101 0.000 1.387 67 I HN 0.430 nan 8.210 nan 0.000 0.475 68 K N 5.089 125.413 120.400 -0.128 0.000 2.281 68 K HA 0.482 4.802 4.320 0.000 0.000 0.272 68 K C 0.033 176.336 176.600 -0.495 0.000 1.048 68 K CA -0.342 55.756 56.287 -0.316 0.000 0.898 68 K CB 1.750 34.102 32.500 -0.248 0.000 1.128 68 K HN 0.802 nan 8.250 nan 0.000 0.460 69 G N 2.702 111.173 108.800 -0.550 0.000 2.379 69 G HA2 0.594 4.554 3.960 0.000 0.000 0.327 69 G HA3 0.594 4.554 3.960 0.000 0.000 0.327 69 G C -1.142 173.389 174.900 -0.614 0.000 1.145 69 G CA -0.432 44.414 45.100 -0.423 0.000 0.905 69 G HN 0.346 nan 8.290 nan 0.000 0.466 70 F N 0.532 120.489 119.950 0.012 0.000 2.493 70 F HA 0.608 5.136 4.527 0.000 0.000 0.329 70 F C 0.670 176.475 175.800 0.008 0.000 1.126 70 F CA -0.724 57.283 58.000 0.013 0.000 0.937 70 F CB 2.765 41.772 39.000 0.011 0.000 1.146 70 F HN 0.499 nan 8.300 nan 0.000 0.442 79 V N 2.276 122.189 119.914 -0.002 0.000 2.392 79 V HA -0.236 3.885 4.120 0.000 0.000 0.249 79 V C 2.173 178.262 176.094 -0.008 0.000 1.059 79 V CA 2.577 64.872 62.300 -0.007 0.000 1.051 79 V CB -0.458 31.359 31.823 -0.010 0.000 0.658 79 V HN 0.712 nan 8.190 nan 0.000 0.455 80 E N 0.031 120.228 120.200 -0.005 0.000 2.150 80 E HA -0.231 4.119 4.350 0.000 0.000 0.193 80 E C 1.768 178.364 176.600 -0.006 0.000 0.985 80 E CA 1.384 57.781 56.400 -0.006 0.000 0.814 80 E CB -0.054 29.645 29.700 -0.002 0.000 0.752 80 E HN 0.609 nan 8.360 nan 0.000 0.466 81 D N 0.342 120.740 120.400 -0.004 0.000 2.234 81 D HA -0.112 4.528 4.640 0.000 0.000 0.205 81 D C 1.959 178.247 176.300 -0.019 0.000 0.962 81 D CA 0.409 54.405 54.000 -0.007 0.000 0.855 81 D CB 0.025 40.827 40.800 0.003 0.000 0.951 81 D HN 0.227 nan 8.370 nan 0.000 0.500 82 L N 1.582 122.794 121.223 -0.018 0.000 2.072 82 L HA -0.088 4.252 4.340 0.000 0.000 0.205 82 L C 2.129 178.985 176.870 -0.023 0.000 1.079 82 L CA 1.727 56.554 54.840 -0.023 0.000 0.752 82 L CB -0.452 41.598 42.059 -0.016 0.000 0.906 82 L HN -0.202 nan 8.230 nan 0.000 0.436 83 K N -0.337 120.052 120.400 -0.019 0.000 2.032 83 K HA -0.201 4.119 4.320 0.000 0.000 0.209 83 K C 1.840 178.427 176.600 -0.023 0.000 1.048 83 K CA 2.097 58.372 56.287 -0.020 0.000 0.927 83 K CB -0.252 32.238 32.500 -0.017 0.000 0.712 83 K HN 0.578 nan 8.250 nan 0.000 0.441 84 N N -0.127 118.559 118.700 -0.022 0.000 2.120 84 N HA -0.154 4.586 4.740 0.000 0.000 0.188 84 N C 1.755 177.243 175.510 -0.038 0.000 1.024 84 N CA 1.163 54.199 53.050 -0.025 0.000 0.852 84 N CB 0.006 38.482 38.487 -0.018 0.000 1.003 84 N HN -0.027 nan 8.380 nan 0.000 0.424 85 V N 1.707 121.594 119.914 -0.046 0.000 2.358 85 V HA -0.164 3.957 4.120 0.000 0.000 0.246 85 V C 2.118 178.165 176.094 -0.078 0.000 1.047 85 V CA 1.394 63.652 62.300 -0.070 0.000 1.035 85 V CB -0.381 31.397 31.823 -0.076 0.000 0.658 85 V HN 0.303 nan 8.190 nan 0.000 0.452 86 L N -0.258 120.933 121.223 -0.053 0.000 2.240 86 L HA -0.102 4.238 4.340 0.000 0.000 0.211 86 L C 2.517 179.366 176.870 -0.035 0.000 1.106 86 L CA 1.363 56.178 54.840 -0.041 0.000 0.793 86 L CB -0.536 41.512 42.059 -0.018 0.000 0.927 86 L HN 0.442 nan 8.230 nan 0.000 0.446 87 E N 1.026 121.207 120.200 -0.033 0.000 2.085 87 E HA -0.198 4.152 4.350 0.000 0.000 0.194 87 E C 1.852 178.435 176.600 -0.028 0.000 0.994 87 E CA 1.290 57.675 56.400 -0.025 0.000 0.801 87 E CB -0.117 29.569 29.700 -0.022 0.000 0.743 87 E HN 0.425 nan 8.360 nan 0.000 0.453 88 G N 0.967 109.741 108.800 -0.043 0.000 3.262 88 G HA2 0.173 4.133 3.960 0.000 0.000 0.228 88 G HA3 0.173 4.133 3.960 0.000 0.000 0.228 88 G C 0.226 175.093 174.900 -0.056 0.000 1.197 88 G CA -0.291 44.782 45.100 -0.045 0.000 0.819 88 G HN 0.053 nan 8.290 nan 0.000 0.531 89 L N -0.025 121.168 121.223 -0.049 0.000 2.317 89 L HA 0.390 4.730 4.340 0.000 0.000 0.281 89 L C 0.128 177.023 176.870 0.041 0.000 1.024 89 L CA -0.756 54.067 54.840 -0.028 0.000 0.810 89 L CB 2.091 44.118 42.059 -0.052 0.000 1.240 89 L HN -0.086 nan 8.230 nan 0.000 0.427 90 K N 3.512 123.966 120.400 0.090 0.000 2.307 90 K HA 0.288 4.608 4.320 0.000 0.000 0.240 90 K C -0.617 176.041 176.600 0.097 0.000 1.214 90 K CA -0.179 56.156 56.287 0.080 0.000 1.149 90 K CB 0.156 32.701 32.500 0.073 0.000 1.668 90 K HN 0.444 nan 8.250 nan 0.000 0.314 91 V N -2.524 117.441 119.914 0.086 0.000 3.074 91 V HA 0.391 4.511 4.120 0.000 0.000 0.314 91 V C 0.067 176.202 176.094 0.068 0.000 1.117 91 V CA -0.863 61.490 62.300 0.089 0.000 1.014 91 V CB 2.150 34.045 31.823 0.120 0.000 1.057 91 V HN 0.223 nan 8.190 nan 0.000 0.438 92 D N 0.903 121.350 120.400 0.079 0.000 2.388 92 D HA 0.383 5.023 4.640 0.000 0.000 0.208 92 D C 0.676 177.021 176.300 0.075 0.000 1.035 92 D CA 1.455 55.497 54.000 0.070 0.000 0.875 92 D CB 1.507 42.355 40.800 0.079 0.000 0.984 92 D HN 0.989 nan 8.370 nan 0.000 0.508 93 G N 0.650 109.524 108.800 0.123 0.000 2.600 93 G HA2 0.563 4.523 3.960 0.000 0.000 0.293 93 G HA3 0.563 4.523 3.960 0.000 0.000 0.293 93 G C -1.480 173.519 174.900 0.166 0.000 1.408 93 G CA -0.805 44.362 45.100 0.112 0.000 0.782 93 G HN 0.062 nan 8.290 nan 0.000 0.482 94 I N -1.927 118.725 120.570 0.136 0.000 2.569 94 I HA 0.822 4.993 4.170 0.000 0.000 0.296 94 I C -1.002 175.266 176.117 0.253 0.000 1.028 94 I CA -1.351 60.044 61.300 0.158 0.000 1.082 94 I CB 2.285 40.327 38.000 0.070 0.000 1.264 94 I HN 0.219 nan 8.210 nan 0.000 0.429 95 V N 4.494 124.562 119.914 0.257 0.000 2.384 95 V HA 0.743 4.864 4.120 0.000 0.000 0.287 95 V C 0.474 176.673 176.094 0.174 0.000 1.020 95 V CA -0.350 62.117 62.300 0.277 0.000 0.850 95 V CB 1.179 33.176 31.823 0.290 0.000 0.987 95 V HN 0.946 nan 8.190 nan 0.000 0.436 96 A N 3.433 126.322 122.820 0.116 0.000 2.325 96 A HA 0.822 5.142 4.320 0.000 0.000 0.333 96 A C 0.447 178.084 177.584 0.089 0.000 1.155 96 A CA -0.267 51.814 52.037 0.075 0.000 0.814 96 A CB 1.395 20.397 19.000 0.003 0.000 1.206 96 A HN 1.045 nan 8.150 nan 0.000 0.482 97 G N 0.614 109.476 108.800 0.104 0.000 2.607 97 G HA2 0.632 4.592 3.960 0.000 0.000 0.332 97 G HA3 0.632 4.592 3.960 0.000 0.000 0.332 97 G C -0.259 174.701 174.900 0.100 0.000 1.046 97 G CA 0.496 45.677 45.100 0.135 0.000 1.099 97 G HN 1.515 nan 8.290 nan 0.000 0.451 98 A N 2.869 125.745 122.820 0.094 0.000 2.437 98 A HA 0.631 4.952 4.320 0.000 0.000 0.293 98 A C -0.655 177.026 177.584 0.162 0.000 1.038 98 A CA -0.602 51.504 52.037 0.115 0.000 0.708 98 A CB 1.560 20.620 19.000 0.101 0.000 1.251 98 A HN 0.847 nan 8.150 nan 0.000 0.409 105 K N 1.418 121.786 120.400 -0.054 0.000 2.026 105 K HA -0.153 4.167 4.320 0.000 0.000 0.208 105 K C 1.827 178.340 176.600 -0.145 0.000 1.048 105 K CA 2.072 58.282 56.287 -0.130 0.000 0.929 105 K CB -0.048 32.306 32.500 -0.244 0.000 0.713 105 K HN 0.511 nan 8.250 nan 0.000 0.439 106 E N 0.135 120.263 120.200 -0.120 0.000 2.338 106 E HA -0.170 4.180 4.350 0.000 0.000 0.197 106 E C 1.976 178.530 176.600 -0.077 0.000 1.007 106 E CA 0.447 56.782 56.400 -0.108 0.000 0.849 106 E CB -0.138 29.511 29.700 -0.084 0.000 0.774 106 E HN 0.264 nan 8.360 nan 0.000 0.506 107 R N 0.530 120.995 120.500 -0.058 0.000 2.152 107 R HA -0.022 4.319 4.340 0.000 0.000 0.232 107 R C 2.199 178.471 176.300 -0.047 0.000 1.117 107 R CA 1.146 57.220 56.100 -0.042 0.000 0.981 107 R CB -0.148 30.135 30.300 -0.029 0.000 0.870 107 R HN 0.305 nan 8.270 nan 0.000 0.451 108 I N 0.109 120.643 120.570 -0.059 0.000 2.406 108 I HA -0.176 3.994 4.170 0.000 0.000 0.249 108 I C 1.873 177.946 176.117 -0.073 0.000 1.122 108 I CA 1.061 62.326 61.300 -0.058 0.000 1.431 108 I CB -0.137 37.826 38.000 -0.061 0.000 1.087 108 I HN 0.196 nan 8.210 nan 0.000 0.424 109 E N 0.988 121.130 120.200 -0.097 0.000 2.072 109 E HA -0.185 4.165 4.350 0.000 0.000 0.191 109 E C 1.836 178.389 176.600 -0.077 0.000 0.985 109 E CA 1.003 57.340 56.400 -0.105 0.000 0.801 109 E CB -0.080 29.544 29.700 -0.127 0.000 0.750 109 E HN 0.484 nan 8.360 nan 0.000 0.452 110 N N 0.693 119.354 118.700 -0.064 0.000 2.104 110 N HA -0.148 4.592 4.740 0.000 0.000 0.190 110 N C 2.034 177.519 175.510 -0.042 0.000 1.024 110 N CA 1.008 54.029 53.050 -0.048 0.000 0.853 110 N CB -0.489 37.974 38.487 -0.039 0.000 1.008 110 N HN 0.025 nan 8.380 nan 0.000 0.424 111 V N 1.849 121.739 119.914 -0.041 0.000 2.295 111 V HA -0.212 3.908 4.120 0.000 0.000 0.246 111 V C 2.556 178.628 176.094 -0.036 0.000 1.049 111 V CA 1.849 64.129 62.300 -0.033 0.000 1.024 111 V CB -1.067 30.738 31.823 -0.029 0.000 0.648 111 V HN 0.309 nan 8.190 nan 0.000 0.447 112 A N -0.176 122.616 122.820 -0.046 0.000 1.883 112 A HA -0.293 4.027 4.320 0.000 0.000 0.217 112 A C 2.429 179.983 177.584 -0.050 0.000 1.186 112 A CA 2.261 54.267 52.037 -0.051 0.000 0.624 112 A CB -0.655 18.301 19.000 -0.074 0.000 0.822 112 A HN 0.455 nan 8.150 nan 0.000 0.444 113 R N -0.131 120.336 120.500 -0.054 0.000 2.083 113 R HA -0.185 4.156 4.340 0.000 0.000 0.237 113 R C 2.022 178.301 176.300 -0.035 0.000 1.137 113 R CA 1.931 58.002 56.100 -0.047 0.000 0.951 113 R CB -0.343 29.929 30.300 -0.047 0.000 0.851 113 R HN 0.728 nan 8.270 nan 0.000 0.434 114 E N 0.063 120.245 120.200 -0.031 0.000 2.265 114 E HA -0.168 4.182 4.350 0.000 0.000 0.196 114 E C 1.688 178.276 176.600 -0.021 0.000 0.996 114 E CA 0.833 57.219 56.400 -0.024 0.000 0.832 114 E CB 0.037 29.724 29.700 -0.022 0.000 0.756 114 E HN 0.403 nan 8.360 nan 0.000 0.491 115 L N -0.497 120.712 121.223 -0.023 0.000 2.607 115 L HA 0.198 4.538 4.340 0.000 0.000 0.228 115 L C 1.109 177.969 176.870 -0.017 0.000 1.123 115 L CA 0.127 54.956 54.840 -0.018 0.000 0.890 115 L CB 0.242 42.291 42.059 -0.017 0.000 1.103 115 L HN 0.203 nan 8.230 nan 0.000 0.468 116 G N 1.360 110.146 108.800 -0.023 0.000 2.246 116 G HA2 -0.269 3.692 3.960 0.000 0.000 0.273 116 G HA3 -0.269 3.692 3.960 0.000 0.000 0.273 116 G C -0.112 174.773 174.900 -0.025 0.000 1.055 116 G CA 0.026 45.112 45.100 -0.023 0.000 0.851 116 G HN 0.238 nan 8.290 nan 0.000 0.500 117 L N -0.582 120.620 121.223 -0.035 0.000 2.334 117 L HA 0.530 4.870 4.340 0.000 0.000 0.276 117 L C 0.781 177.599 176.870 -0.086 0.000 1.014 117 L CA -1.115 53.701 54.840 -0.040 0.000 0.815 117 L CB 1.528 43.573 42.059 -0.023 0.000 1.268 117 L HN 0.057 nan 8.230 nan 0.000 0.428 118 K N 1.439 121.764 120.400 -0.125 0.000 2.154 118 K HA 0.517 4.837 4.320 0.000 0.000 0.264 118 K C -0.922 175.463 176.600 -0.358 0.000 1.008 118 K CA -0.622 55.508 56.287 -0.262 0.000 0.937 118 K CB 1.538 33.830 32.500 -0.348 0.000 1.002 118 K HN 0.214 nan 8.250 nan 0.000 0.469 119 V N 2.435 122.097 119.914 -0.421 0.000 2.555 119 V HA 0.328 4.448 4.120 0.000 0.000 0.302 119 V C -1.222 174.599 176.094 -0.455 0.000 1.038 119 V CA -0.915 61.182 62.300 -0.337 0.000 0.887 119 V CB 0.768 32.462 31.823 -0.215 0.000 0.991 119 V HN 0.557 nan 8.190 nan 0.000 0.434 120 Y N 1.530 121.804 120.300 -0.044 0.000 2.361 120 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 120 Y C 0.574 176.374 175.900 -0.167 0.000 0.965 120 Y CA -0.929 57.115 58.100 -0.093 0.000 1.091 120 Y CB 2.349 40.827 38.460 0.030 0.000 1.182 120 Y HN 0.662 nan 8.280 nan 0.000 0.450 121 T N 0.024 114.516 114.554 -0.104 0.000 3.585 121 T HA 0.187 4.538 4.350 0.000 0.000 0.252 121 T C -2.077 172.530 174.700 -0.155 0.000 1.382 121 T CA -1.694 60.328 62.100 -0.130 0.000 1.584 121 T CB 0.735 69.461 68.868 -0.237 0.000 0.892 121 T HN 0.363 nan 8.240 nan 0.000 0.671 122 P HA -0.192 nan 4.420 nan 0.000 0.218 122 P C 1.303 178.523 177.300 -0.133 0.000 1.147 122 P CA 1.325 64.083 63.100 -0.571 0.000 0.827 122 P CB 0.008 31.026 31.700 -1.136 0.000 0.778 123 A N -2.098 120.713 122.820 -0.015 0.000 2.275 123 A HA 0.005 4.325 4.320 0.000 0.000 0.212 123 A C 0.936 178.429 177.584 -0.151 0.000 1.201 123 A CA -0.636 51.300 52.037 -0.168 0.000 0.843 123 A CB -1.075 17.740 19.000 -0.309 0.000 0.873 123 A HN 0.264 nan 8.150 nan 0.000 0.492 124 W N 1.766 122.930 121.300 -0.228 0.000 2.343 124 W HA -0.019 4.641 4.660 0.000 0.000 0.337 124 W C 0.230 176.648 176.519 -0.167 0.000 1.320 124 W CA 1.268 58.503 57.345 -0.183 0.000 1.290 124 W CB 0.126 29.505 29.460 -0.135 0.000 1.206 124 W HN 0.684 nan 8.180 nan 0.000 0.565 125 E N 0.328 120.036 120.200 -0.820 0.000 3.649 125 E HA -0.318 4.032 4.350 0.000 0.000 0.305 125 E C 0.334 176.727 176.600 -0.346 0.000 0.760 125 E CA 1.534 57.557 56.400 -0.629 0.000 1.038 125 E CB -1.150 28.271 29.700 -0.465 0.000 1.531 125 E HN 0.563 nan 8.360 nan 0.000 0.459 126 K N 2.195 122.416 120.400 -0.299 0.000 2.326 126 K HA 0.217 4.537 4.320 0.000 0.000 0.275 126 K C -0.165 176.319 176.600 -0.194 0.000 1.018 126 K CA -0.225 55.934 56.287 -0.213 0.000 0.962 126 K CB 0.789 33.158 32.500 -0.219 0.000 0.953 126 K HN -0.109 nan 8.250 nan 0.000 0.475 127 D N 3.284 123.628 120.400 -0.093 0.000 2.583 127 D HA -0.025 4.616 4.640 0.000 0.000 0.232 127 D C -1.668 174.651 176.300 0.033 0.000 1.128 127 D CA -1.202 52.784 54.000 -0.024 0.000 0.859 127 D CB 0.950 41.768 40.800 0.031 0.000 1.169 127 D HN 0.344 nan 8.370 nan 0.000 0.481 128 P HA -0.166 nan 4.420 nan 0.000 0.215 128 P C 0.797 178.233 177.300 0.227 0.000 1.153 128 P CA 0.967 64.162 63.100 0.159 0.000 0.853 128 P CB -0.067 31.720 31.700 0.146 0.000 0.788 129 Y N 0.561 120.903 120.300 0.070 0.000 2.163 129 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 129 Y C 2.271 178.203 175.900 0.054 0.000 1.136 129 Y CA 1.537 59.674 58.100 0.061 0.000 1.147 129 Y CB -0.923 37.566 38.460 0.049 0.000 0.987 129 Y HN -0.122 nan 8.280 nan 0.000 0.509 130 Q N -0.879 118.907 119.800 -0.025 0.000 2.124 130 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 130 Q C 2.146 178.104 176.000 -0.070 0.000 0.977 130 Q CA 1.699 57.430 55.803 -0.119 0.000 0.850 130 Q CB -1.191 27.535 28.738 -0.021 0.000 0.901 130 Q HN 0.657 nan 8.270 nan 0.000 0.429 131 Y N 1.087 121.286 120.300 -0.167 0.000 2.114 131 Y HA -0.238 4.313 4.550 0.000 0.000 0.282 131 Y C 1.994 177.741 175.900 -0.256 0.000 1.165 131 Y CA 1.468 59.423 58.100 -0.242 0.000 1.148 131 Y CB -0.246 38.072 38.460 -0.237 0.000 0.972 131 Y HN 0.029 nan 8.280 nan 0.000 0.504 132 M N -0.647 118.788 119.600 -0.274 0.000 2.175 132 M HA -0.154 4.326 4.480 0.000 0.000 0.264 132 M C 2.353 178.471 176.300 -0.304 0.000 1.063 132 M CA 1.269 56.362 55.300 -0.346 0.000 1.119 132 M CB -1.295 31.232 32.600 -0.123 0.000 1.377 132 M HN 0.337 nan 8.290 nan 0.000 0.415 133 L N -0.163 120.898 121.223 -0.270 0.000 2.046 133 L HA -0.210 4.130 4.340 0.000 0.000 0.208 133 L C 2.546 179.325 176.870 -0.152 0.000 1.077 133 L CA 1.320 56.045 54.840 -0.191 0.000 0.747 133 L CB -0.603 41.306 42.059 -0.249 0.000 0.896 133 L HN 0.393 nan 8.230 nan 0.000 0.432 134 E N 0.939 121.038 120.200 -0.170 0.000 2.051 134 E HA -0.241 4.109 4.350 0.000 0.000 0.192 134 E C 2.321 178.771 176.600 -0.250 0.000 0.991 134 E CA 1.295 57.619 56.400 -0.128 0.000 0.799 134 E CB -0.070 29.605 29.700 -0.041 0.000 0.748 134 E HN 0.441 nan 8.360 nan 0.000 0.449 135 I N 0.944 121.253 120.570 -0.436 0.000 2.194 135 I HA -0.318 3.852 4.170 0.000 0.000 0.246 135 I C 2.358 178.201 176.117 -0.457 0.000 1.093 135 I CA 1.168 62.048 61.300 -0.701 0.000 1.355 135 I CB -0.220 37.308 38.000 -0.786 0.000 1.046 135 I HN 0.265 nan 8.210 nan 0.000 0.413 136 I N 0.209 120.568 120.570 -0.352 0.000 2.286 136 I HA -0.261 3.909 4.170 0.000 0.000 0.245 136 I C 2.625 178.610 176.117 -0.219 0.000 1.104 136 I CA 1.053 62.149 61.300 -0.339 0.000 1.397 136 I CB -0.458 37.177 38.000 -0.609 0.000 1.072 136 I HN 0.183 nan 8.210 nan 0.000 0.417 137 K N 1.732 122.056 120.400 -0.127 0.000 2.020 137 K HA -0.198 4.122 4.320 0.000 0.000 0.212 137 K C 2.105 178.696 176.600 -0.014 0.000 1.050 137 K CA 1.707 57.998 56.287 0.007 0.000 0.929 137 K CB -0.253 32.267 32.500 0.034 0.000 0.714 137 K HN 0.258 nan 8.250 nan 0.000 0.443 138 L N -0.280 120.909 121.223 -0.057 0.000 2.450 138 L HA -0.063 4.277 4.340 0.000 0.000 0.224 138 L C 1.239 178.137 176.870 0.046 0.000 1.149 138 L CA 0.889 55.715 54.840 -0.024 0.000 0.816 138 L CB -0.296 41.677 42.059 -0.144 0.000 0.932 138 L HN 0.690 nan 8.230 nan 0.000 0.449 139 G N -1.412 107.411 108.800 0.038 0.000 2.130 139 G HA2 -0.256 3.705 3.960 0.000 0.000 0.216 139 G HA3 -0.256 3.705 3.960 0.000 0.000 0.216 139 G C 0.037 174.964 174.900 0.046 0.000 0.999 139 G CA -0.692 44.419 45.100 0.018 0.000 0.686 139 G HN 0.062 nan 8.290 nan 0.000 0.515 140 F N 0.760 120.577 119.950 -0.221 0.000 2.459 140 F HA 0.539 5.066 4.527 0.000 0.000 0.346 140 F C 0.999 176.658 175.800 -0.235 0.000 1.128 140 F CA -0.486 57.365 58.000 -0.249 0.000 1.268 140 F CB 0.997 39.851 39.000 -0.244 0.000 1.161 140 F HN -0.198 nan 8.300 nan 0.000 0.583 141 K N 3.274 123.601 120.400 -0.122 0.000 2.473 141 K HA 0.438 4.758 4.320 0.000 0.000 0.246 141 K C -1.152 175.372 176.600 -0.126 0.000 1.011 141 K CA -0.325 55.889 56.287 -0.122 0.000 0.984 141 K CB 1.326 33.741 32.500 -0.142 0.000 1.250 141 K HN 0.284 nan 8.250 nan 0.000 0.454 142 V N 2.471 122.325 119.914 -0.099 0.000 2.547 142 V HA 0.496 4.616 4.120 0.000 0.000 0.299 142 V C 0.020 176.044 176.094 -0.117 0.000 1.040 142 V CA -1.013 61.214 62.300 -0.123 0.000 0.913 142 V CB 2.202 33.925 31.823 -0.167 0.000 0.992 142 V HN 0.270 nan 8.190 nan 0.000 0.449 143 V N 3.917 123.796 119.914 -0.058 0.000 2.656 143 V HA 0.493 4.613 4.120 0.000 0.000 0.307 143 V C -0.731 175.372 176.094 0.015 0.000 1.051 143 V CA -0.628 61.681 62.300 0.015 0.000 0.893 143 V CB 1.991 33.896 31.823 0.137 0.000 0.999 143 V HN 0.690 nan 8.190 nan 0.000 0.426 144 F N 4.247 124.204 119.950 0.011 0.000 2.472 144 F HA 0.270 4.798 4.527 0.000 0.000 0.364 144 F C 1.031 176.890 175.800 0.098 0.000 1.090 144 F CA 0.046 58.078 58.000 0.054 0.000 1.188 144 F CB 1.251 40.259 39.000 0.014 0.000 1.105 144 F HN 0.395 nan 8.300 nan 0.000 0.536 145 V N 0.780 120.913 119.914 0.364 0.000 3.427 145 V HA 0.770 4.890 4.120 0.000 0.000 0.305 145 V C 0.276 176.596 176.094 0.376 0.000 1.412 145 V CA 0.216 62.754 62.300 0.396 0.000 1.086 145 V CB -0.458 31.576 31.823 0.352 0.000 0.964 145 V HN 0.759 nan 8.190 nan 0.000 0.439 146 A N 0.356 123.403 122.820 0.378 0.000 2.583 146 A HA 0.747 5.067 4.320 0.000 0.000 0.298 146 A C -1.013 176.797 177.584 0.376 0.000 1.055 146 A CA 0.057 52.301 52.037 0.346 0.000 0.714 146 A CB 1.529 20.694 19.000 0.275 0.000 1.277 146 A HN 1.530 nan 8.150 nan 0.000 0.406 147 V N -1.259 118.857 119.914 0.338 0.000 2.925 147 V HA 0.991 5.111 4.120 0.000 0.000 0.311 147 V C -0.278 175.972 176.094 0.260 0.000 1.104 147 V CA 0.051 62.539 62.300 0.313 0.000 0.954 147 V CB 1.840 33.820 31.823 0.262 0.000 1.022 147 V HN 1.940 nan 8.190 nan 0.000 0.427 148 S N 2.130 117.949 115.700 0.198 0.000 2.777 148 S HA 0.788 5.258 4.470 0.000 0.000 0.140 148 S C -0.634 174.029 174.600 0.105 0.000 1.233 148 S CA 0.429 58.707 58.200 0.130 0.000 1.157 148 S CB -0.230 63.026 63.200 0.094 0.000 1.600 148 S HN 2.424 nan 8.310 nan 0.000 0.432 149 A N 2.117 125.003 122.820 0.110 0.000 2.577 149 A HA 0.570 4.890 4.320 0.000 0.000 0.297 149 A C -1.358 176.265 177.584 0.065 0.000 1.060 149 A CA -0.697 51.391 52.037 0.087 0.000 0.697 149 A CB 0.574 19.617 19.000 0.072 0.000 1.281 149 A HN 0.865 nan 8.150 nan 0.000 0.402 150 Y N 1.669 121.937 120.300 -0.054 0.000 2.721 150 Y HA 0.340 4.890 4.550 0.000 0.000 0.329 150 Y C 1.429 177.140 175.900 -0.315 0.000 1.211 150 Y CA 1.952 59.966 58.100 -0.144 0.000 1.512 150 Y CB 0.420 38.797 38.460 -0.139 0.000 1.249 150 Y HN 2.130 nan 8.280 nan 0.000 0.549 151 G N 4.351 112.523 108.800 -1.046 0.000 2.232 151 G HA2 -0.218 3.743 3.960 0.000 0.000 0.226 151 G HA3 -0.218 3.743 3.960 0.000 0.000 0.226 151 G C -0.434 174.219 174.900 -0.412 0.000 0.996 151 G CA 0.007 44.466 45.100 -1.069 0.000 0.626 151 G HN 0.665 nan 8.290 nan 0.000 0.509 152 L N 2.363 123.431 121.223 -0.260 0.000 2.294 152 L HA 0.464 4.804 4.340 0.000 0.000 0.283 152 L C 0.288 177.151 176.870 -0.011 0.000 1.015 152 L CA -0.987 53.734 54.840 -0.198 0.000 0.831 152 L CB 1.176 43.105 42.059 -0.218 0.000 1.217 152 L HN 0.461 nan 8.230 nan 0.000 0.420 153 N N 1.111 119.806 118.700 -0.009 0.000 2.643 153 N HA 0.100 4.840 4.740 0.000 0.000 0.305 153 N C 0.568 175.818 175.510 -0.434 0.000 1.283 153 N CA -0.767 52.120 53.050 -0.272 0.000 0.946 153 N CB 0.462 38.784 38.487 -0.274 0.000 1.149 153 N HN 0.445 nan 8.380 nan 0.000 0.600 154 E N -0.807 118.778 120.200 -1.024 0.000 2.209 154 E HA -0.193 4.157 4.350 0.000 0.000 0.196 154 E C 1.013 177.430 176.600 -0.306 0.000 0.993 154 E CA 1.329 57.302 56.400 -0.711 0.000 0.819 154 E CB -0.110 29.036 29.700 -0.924 0.000 0.745 154 E HN 0.686 nan 8.360 nan 0.000 0.477 155 S N -0.884 114.635 115.700 -0.302 0.000 2.500 155 S HA -0.140 4.330 4.470 0.000 0.000 0.239 155 S C 1.292 175.620 174.600 -0.453 0.000 0.989 155 S CA 0.436 58.435 58.200 -0.334 0.000 0.951 155 S CB -0.537 62.443 63.200 -0.367 0.000 0.759 155 S HN 0.397 nan 8.310 nan 0.000 0.523 156 W N 1.526 122.645 121.300 -0.301 0.000 2.658 156 W HA 0.422 5.082 4.660 0.001 0.000 0.263 156 W C 0.461 176.794 176.519 -0.310 0.000 1.274 156 W CA -0.609 56.502 57.345 -0.389 0.000 1.343 156 W CB -0.220 28.952 29.460 -0.481 0.000 1.106 156 W HN 0.160 nan 8.180 nan 0.000 0.615 157 L N 1.384 122.593 121.223 -0.024 0.000 2.513 157 L HA 0.180 4.520 4.340 0.000 0.000 0.272 157 L C 1.582 178.176 176.870 -0.461 0.000 1.187 157 L CA 1.139 55.947 54.840 -0.053 0.000 0.895 157 L CB -0.304 41.842 42.059 0.145 0.000 1.147 157 L HN 0.420 nan 8.230 nan 0.000 0.483 158 G N 2.504 110.783 108.800 -0.869 0.000 2.225 158 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 158 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 158 G C 0.601 175.207 174.900 -0.490 0.000 0.988 158 G CA -0.310 43.946 45.100 -1.406 0.000 0.625 158 G HN 0.562 nan 8.290 nan 0.000 0.527 159 R N 1.210 121.553 120.500 -0.261 0.000 2.679 159 R HA 0.346 4.686 4.340 0.000 0.000 0.268 159 R C 0.232 176.579 176.300 0.078 0.000 1.044 159 R CA 0.202 56.220 56.100 -0.138 0.000 1.105 159 R CB 0.389 30.520 30.300 -0.281 0.000 0.989 159 R HN 0.498 nan 8.270 nan 0.000 0.447 160 E N 1.599 121.814 120.200 0.025 0.000 2.277 160 E HA 0.095 4.446 4.350 0.000 0.000 0.274 160 E C -0.659 176.000 176.600 0.098 0.000 1.022 160 E CA -0.846 55.579 56.400 0.041 0.000 0.853 160 E CB 1.251 30.940 29.700 -0.019 0.000 1.086 160 E HN 0.127 nan 8.360 nan 0.000 0.397 161 L N 4.180 125.419 121.223 0.027 0.000 2.325 161 L HA 0.158 4.498 4.340 0.000 0.000 0.284 161 L C -0.843 175.986 176.870 -0.068 0.000 1.089 161 L CA 0.141 54.999 54.840 0.030 0.000 0.836 161 L CB -0.632 41.328 42.059 -0.166 0.000 1.184 161 L HN 0.523 nan 8.230 nan 0.000 0.444 162 N N 2.088 120.759 118.700 -0.047 0.000 2.647 162 N HA 0.238 4.978 4.740 0.000 0.000 0.266 162 N C 0.329 175.780 175.510 -0.100 0.000 1.373 162 N CA -0.728 52.228 53.050 -0.156 0.000 0.807 162 N CB 0.179 38.615 38.487 -0.086 0.000 1.513 162 N HN 0.220 nan 8.380 nan 0.000 0.505 163 Y N -0.014 120.293 120.300 0.011 0.000 2.139 163 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 163 Y C 2.381 178.306 175.900 0.042 0.000 1.179 163 Y CA 2.037 60.151 58.100 0.023 0.000 1.161 163 Y CB -0.370 38.095 38.460 0.008 0.000 0.970 163 Y HN 0.725 nan 8.280 nan 0.000 0.511 164 K N 0.146 120.644 120.400 0.164 0.000 2.002 164 K HA -0.203 4.117 4.320 0.000 0.000 0.209 164 K C 1.779 178.423 176.600 0.074 0.000 1.048 164 K CA 1.776 58.117 56.287 0.091 0.000 0.930 164 K CB -0.232 32.286 32.500 0.031 0.000 0.714 164 K HN 0.252 nan 8.250 nan 0.000 0.438 165 N N 1.215 119.944 118.700 0.049 0.000 2.244 165 N HA -0.152 4.588 4.740 0.000 0.000 0.183 165 N C 1.783 177.444 175.510 0.252 0.000 1.016 165 N CA 0.770 53.859 53.050 0.066 0.000 0.866 165 N CB -0.268 38.219 38.487 0.001 0.000 0.980 165 N HN 0.187 nan 8.380 nan 0.000 0.430 166 L N 2.135 123.490 121.223 0.221 0.000 2.046 166 L HA -0.090 4.250 4.340 0.000 0.000 0.208 166 L C 1.978 179.003 176.870 0.259 0.000 1.077 166 L CA 1.767 56.758 54.840 0.253 0.000 0.747 166 L CB -0.611 41.577 42.059 0.214 0.000 0.896 166 L HN -0.034 nan 8.230 nan 0.000 0.432 167 E N 0.106 120.443 120.200 0.229 0.000 2.085 167 E HA -0.241 4.109 4.350 0.000 0.000 0.194 167 E C 2.130 178.809 176.600 0.133 0.000 0.994 167 E CA 1.519 58.021 56.400 0.171 0.000 0.801 167 E CB -0.211 29.570 29.700 0.134 0.000 0.743 167 E HN 0.654 nan 8.360 nan 0.000 0.453 168 E N 0.737 121.036 120.200 0.164 0.000 2.051 168 E HA -0.148 4.203 4.350 0.000 0.000 0.192 168 E C 2.306 179.044 176.600 0.231 0.000 0.991 168 E CA 0.552 57.065 56.400 0.189 0.000 0.799 168 E CB -0.186 29.634 29.700 0.201 0.000 0.748 168 E HN 0.160 nan 8.360 nan 0.000 0.449 169 L N 1.336 122.728 121.223 0.282 0.000 2.042 169 L HA -0.252 4.088 4.340 0.000 0.000 0.210 169 L C 2.605 179.495 176.870 0.033 0.000 1.076 169 L CA 1.484 56.339 54.840 0.025 0.000 0.749 169 L CB -0.194 41.844 42.059 -0.035 0.000 0.893 169 L HN 0.070 nan 8.230 nan 0.000 0.432 170 K N -0.175 120.270 120.400 0.074 0.000 2.001 170 K HA -0.249 4.071 4.320 0.000 0.000 0.214 170 K C 2.170 178.750 176.600 -0.034 0.000 1.050 170 K CA 1.578 57.864 56.287 -0.002 0.000 0.934 170 K CB 0.022 32.479 32.500 -0.073 0.000 0.718 170 K HN 0.143 nan 8.250 nan 0.000 0.443 171 K N 0.696 121.086 120.400 -0.015 0.000 2.044 171 K HA -0.179 4.141 4.320 0.000 0.000 0.210 171 K C 2.170 178.741 176.600 -0.048 0.000 1.049 171 K CA 1.091 57.356 56.287 -0.037 0.000 0.927 171 K CB -0.623 31.869 32.500 -0.012 0.000 0.713 171 K HN 0.159 nan 8.250 nan 0.000 0.443 172 L N 1.392 122.616 121.223 0.002 0.000 2.127 172 L HA -0.144 4.196 4.340 0.000 0.000 0.211 172 L C 2.589 179.475 176.870 0.026 0.000 1.089 172 L CA 1.541 56.403 54.840 0.036 0.000 0.757 172 L CB -1.003 41.084 42.059 0.048 0.000 0.899 172 L HN 0.184 nan 8.230 nan 0.000 0.434 173 S N -0.933 114.765 115.700 -0.003 0.000 2.371 173 S HA -0.165 4.305 4.470 0.000 0.000 0.224 173 S C 1.837 176.413 174.600 -0.039 0.000 1.029 173 S CA 1.217 59.416 58.200 -0.001 0.000 0.978 173 S CB -0.086 63.119 63.200 0.008 0.000 0.833 173 S HN 0.553 nan 8.310 nan 0.000 0.466 174 E N 0.525 120.682 120.200 -0.072 0.000 2.274 174 E HA -0.047 4.303 4.350 0.000 0.000 0.194 174 E C 2.010 178.533 176.600 -0.128 0.000 0.996 174 E CA 0.708 57.052 56.400 -0.092 0.000 0.840 174 E CB 0.033 29.675 29.700 -0.098 0.000 0.772 174 E HN 0.532 nan 8.360 nan 0.000 0.491 175 K N -0.173 120.105 120.400 -0.203 0.000 2.168 175 K HA -0.034 4.286 4.320 0.000 0.000 0.201 175 K C 0.761 177.115 176.600 -0.411 0.000 1.049 175 K CA 0.764 56.817 56.287 -0.390 0.000 0.974 175 K CB 0.264 32.371 32.500 -0.655 0.000 0.792 175 K HN 0.094 nan 8.250 nan 0.000 0.463 176 Y N -0.387 119.919 120.300 0.011 0.000 2.481 176 Y HA 0.323 4.873 4.550 0.000 0.000 0.247 176 Y C 0.999 176.911 175.900 0.021 0.000 1.151 176 Y CA -0.019 58.115 58.100 0.058 0.000 1.238 176 Y CB 1.087 39.591 38.460 0.072 0.000 1.179 176 Y HN 0.331 nan 8.280 nan 0.000 0.524 177 G N 1.799 110.642 108.800 0.072 0.000 2.168 177 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 177 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 177 G C 0.366 175.226 174.900 -0.067 0.000 0.997 177 G CA 0.407 45.498 45.100 -0.015 0.000 0.708 177 G HN 0.570 nan 8.290 nan 0.000 0.520 178 I N -1.205 119.369 120.570 0.006 0.000 2.575 178 I HA 0.480 4.650 4.170 0.000 0.000 0.285 178 I C 0.560 176.656 176.117 -0.035 0.000 1.085 178 I CA -1.050 60.241 61.300 -0.016 0.000 1.403 178 I CB 0.527 38.560 38.000 0.055 0.000 1.409 178 I HN 0.075 nan 8.210 nan 0.000 0.557 179 H N 6.693 125.777 119.070 0.023 0.000 3.046 179 H HA 0.162 4.719 4.556 0.000 0.000 0.303 179 H C 1.140 176.516 175.328 0.079 0.000 1.002 179 H CA 0.411 56.466 56.048 0.011 0.000 1.460 179 H CB 1.259 30.988 29.762 -0.056 0.000 1.493 179 H HN 0.714 nan 8.280 nan 0.000 0.559 180 I N 1.789 122.511 120.570 0.253 0.000 2.530 180 I HA -0.231 3.939 4.170 0.000 0.000 0.257 180 I C 1.895 178.239 176.117 0.378 0.000 1.179 180 I CA 1.288 62.761 61.300 0.289 0.000 1.440 180 I CB -0.048 38.092 38.000 0.233 0.000 1.087 180 I HN 0.515 nan 8.210 nan 0.000 0.440 181 A N 0.263 123.229 122.820 0.243 0.000 2.430 181 A HA 0.466 4.786 4.320 0.000 0.000 0.243 181 A C 1.696 179.178 177.584 -0.171 0.000 1.254 181 A CA 0.451 52.599 52.037 0.185 0.000 0.914 181 A CB -0.243 18.868 19.000 0.185 0.000 0.998 181 A HN 0.481 nan 8.150 nan 0.000 0.515 182 G N 0.379 108.860 108.800 -0.531 0.000 2.203 182 G HA2 -0.346 3.615 3.960 0.000 0.000 0.263 182 G HA3 -0.346 3.615 3.960 0.000 0.000 0.263 182 G C 0.497 175.099 174.900 -0.497 0.000 1.012 182 G CA 0.933 45.290 45.100 -1.238 0.000 0.749 182 G HN 0.624 nan 8.290 nan 0.000 0.512 183 E N -0.268 119.762 120.200 -0.283 0.000 2.118 183 E HA 0.027 4.377 4.350 0.000 0.000 0.195 183 E C 2.588 179.055 176.600 -0.222 0.000 0.992 183 E CA 1.266 57.482 56.400 -0.306 0.000 0.804 183 E CB -0.451 28.924 29.700 -0.543 0.000 0.741 183 E HN 0.589 nan 8.360 nan 0.000 0.458 184 G N -0.448 108.326 108.800 -0.044 0.000 2.776 184 G HA2 0.136 4.096 3.960 0.000 0.000 0.209 184 G HA3 0.136 4.096 3.960 0.000 0.000 0.209 184 G C 1.015 175.922 174.900 0.011 0.000 1.145 184 G CA 0.223 45.394 45.100 0.118 0.000 0.791 184 G HN 0.483 nan 8.290 nan 0.000 0.530 185 G N 0.567 109.318 108.800 -0.081 0.000 2.132 185 G HA2 -0.245 3.715 3.960 0.000 0.000 0.228 185 G HA3 -0.245 3.715 3.960 0.000 0.000 0.228 185 G C 0.881 175.752 174.900 -0.048 0.000 1.000 185 G CA 0.428 45.485 45.100 -0.072 0.000 0.693 185 G HN 0.567 nan 8.290 nan 0.000 0.515 186 E N -0.454 119.689 120.200 -0.096 0.000 2.482 186 E HA 0.253 4.603 4.350 0.000 0.000 0.196 186 E C 0.780 177.487 176.600 0.178 0.000 1.047 186 E CA 1.069 57.486 56.400 0.028 0.000 0.869 186 E CB -0.240 29.500 29.700 0.067 0.000 0.836 186 E HN 1.310 nan 8.360 nan 0.000 0.520 187 F N -1.233 118.783 119.950 0.110 0.000 2.799 187 F HA 0.619 5.146 4.527 0.000 0.000 0.316 187 F C -1.354 174.541 175.800 0.158 0.000 1.155 187 F CA -1.383 56.715 58.000 0.163 0.000 0.916 187 F CB 0.879 40.020 39.000 0.236 0.000 1.294 187 F HN -0.292 nan 8.300 nan 0.000 0.447 188 E N 0.484 120.994 120.200 0.517 0.000 2.312 188 E HA 0.690 5.040 4.350 0.000 0.000 0.267 188 E C -1.145 175.668 176.600 0.356 0.000 0.894 188 E CA -1.129 55.480 56.400 0.348 0.000 0.773 188 E CB 2.821 32.664 29.700 0.239 0.000 1.241 188 E HN 0.830 nan 8.360 nan 0.000 0.432 189 T N -1.415 113.277 114.554 0.229 0.000 2.907 189 T HA 0.702 5.053 4.350 0.000 0.000 0.290 189 T C -1.075 173.758 174.700 0.223 0.000 1.066 189 T CA -0.773 61.400 62.100 0.122 0.000 1.012 189 T CB 1.182 70.010 68.868 -0.067 0.000 1.184 189 T HN 0.345 nan 8.240 nan 0.000 0.522 190 F N 0.657 120.623 119.950 0.028 0.000 2.574 190 F HA 0.616 5.144 4.527 0.000 0.000 0.313 190 F C -1.468 174.352 175.800 0.033 0.000 1.130 190 F CA -1.254 56.782 58.000 0.061 0.000 0.936 190 F CB 1.848 40.916 39.000 0.114 0.000 1.219 190 F HN 0.536 nan 8.300 nan 0.000 0.445 191 V N 7.881 127.356 119.914 -0.731 0.000 2.364 191 V HA 0.189 4.309 4.120 0.000 0.000 0.272 191 V C 0.857 176.570 176.094 -0.636 0.000 1.036 191 V CA -0.181 61.792 62.300 -0.545 0.000 0.880 191 V CB 1.056 32.637 31.823 -0.403 0.000 0.991 191 V HN 0.880 nan 8.190 nan 0.000 0.460 192 L N 2.610 123.626 121.223 -0.345 0.000 2.307 192 L HA 0.285 4.626 4.340 0.000 0.000 0.211 192 L C 0.548 177.251 176.870 -0.278 0.000 1.099 192 L CA 0.852 55.600 54.840 -0.154 0.000 0.816 192 L CB 0.158 42.203 42.059 -0.024 0.000 0.952 192 L HN 0.719 nan 8.230 nan 0.000 0.455 193 D N -0.613 119.431 120.400 -0.593 0.000 2.706 193 D HA 0.495 5.135 4.640 0.000 0.000 0.225 193 D C -1.039 174.664 176.300 -0.996 0.000 1.241 193 D CA -0.519 52.991 54.000 -0.816 0.000 0.784 193 D CB 1.522 42.114 40.800 -0.346 0.000 1.521 193 D HN -0.001 nan 8.370 nan 0.000 0.461 194 M N 0.739 119.686 119.600 -1.088 0.000 2.534 194 M HA 0.569 5.050 4.480 0.000 0.000 0.280 194 M C -2.576 173.462 176.300 -0.435 0.000 1.217 194 M CA -1.355 53.351 55.300 -0.989 0.000 0.893 194 M CB 1.961 33.689 32.600 -1.452 0.000 1.730 194 M HN -0.020 nan 8.290 nan 0.000 0.483 195 P HA -0.101 nan 4.420 nan 0.000 0.220 195 P C 0.170 177.277 177.300 -0.321 0.000 1.142 195 P CA 1.579 64.545 63.100 -0.222 0.000 0.801 195 P CB -0.153 31.468 31.700 -0.131 0.000 0.764 196 F N -4.083 115.928 119.950 0.101 0.000 2.678 196 F HA 0.244 4.771 4.527 0.000 0.000 0.305 196 F C 0.914 176.844 175.800 0.217 0.000 1.090 196 F CA -0.494 57.586 58.000 0.133 0.000 1.272 196 F CB -0.196 38.866 39.000 0.104 0.000 1.060 196 F HN -0.261 nan 8.300 nan 0.000 0.576 197 F N 1.360 121.335 119.950 0.042 0.000 2.484 197 F HA 0.176 4.703 4.527 0.000 0.000 0.360 197 F C 1.512 177.318 175.800 0.009 0.000 1.101 197 F CA -0.495 57.500 58.000 -0.008 0.000 1.251 197 F CB 0.807 39.752 39.000 -0.092 0.000 1.132 197 F HN -0.124 nan 8.300 nan 0.000 0.570 198 K N 1.859 122.350 120.400 0.151 0.000 2.400 198 K HA 0.410 4.730 4.320 0.000 0.000 0.194 198 K C 0.092 176.786 176.600 0.156 0.000 1.033 198 K CA 0.385 56.803 56.287 0.218 0.000 1.021 198 K CB 0.344 33.069 32.500 0.376 0.000 0.808 198 K HN 0.562 nan 8.250 nan 0.000 0.505 199 A N 1.030 123.790 122.820 -0.100 0.000 2.587 199 A HA 0.491 4.811 4.320 0.000 0.000 0.293 199 A C -1.365 176.151 177.584 -0.114 0.000 1.087 199 A CA -0.863 50.986 52.037 -0.313 0.000 0.692 199 A CB 1.280 19.596 19.000 -1.140 0.000 1.291 199 A HN -0.025 nan 8.150 nan 0.000 0.407 200 K N 0.687 121.017 120.400 -0.117 0.000 2.110 200 K HA 0.612 4.932 4.320 0.000 0.000 0.263 200 K C -0.981 175.565 176.600 -0.090 0.000 0.975 200 K CA -0.246 56.018 56.287 -0.038 0.000 0.895 200 K CB 1.581 34.043 32.500 -0.064 0.000 1.060 200 K HN 0.571 nan 8.250 nan 0.000 0.448 201 I N 2.452 123.021 120.570 -0.003 0.000 2.342 201 I HA 0.160 4.330 4.170 0.000 0.000 0.291 201 I C -0.544 175.530 176.117 -0.072 0.000 1.010 201 I CA -0.873 60.416 61.300 -0.018 0.000 1.308 201 I CB 1.426 39.521 38.000 0.158 0.000 1.400 201 I HN 0.152 nan 8.210 nan 0.000 0.488 202 V N 7.603 127.380 119.914 -0.229 0.000 2.409 202 V HA 0.371 4.491 4.120 0.000 0.000 0.291 202 V C 0.169 176.207 176.094 -0.093 0.000 1.020 202 V CA -0.586 61.581 62.300 -0.221 0.000 0.848 202 V CB 1.710 33.260 31.823 -0.454 0.000 0.990 202 V HN 0.470 nan 8.190 nan 0.000 0.430 203 I N 4.485 125.078 120.570 0.039 0.000 2.363 203 I HA 0.161 4.331 4.170 0.000 0.000 0.292 203 I C 0.877 177.055 176.117 0.101 0.000 1.075 203 I CA 0.015 61.369 61.300 0.090 0.000 1.333 203 I CB 0.612 38.701 38.000 0.149 0.000 1.415 203 I HN 0.658 nan 8.210 nan 0.000 0.502 204 D N 3.841 124.310 120.400 0.115 0.000 2.146 204 D HA -0.033 4.607 4.640 0.000 0.000 0.209 204 D C 0.276 176.613 176.300 0.061 0.000 0.973 204 D CA 1.373 55.442 54.000 0.115 0.000 0.860 204 D CB 0.261 41.141 40.800 0.133 0.000 1.015 204 D HN 0.504 nan 8.370 nan 0.000 0.465 205 D N -0.694 119.724 120.400 0.030 0.000 2.498 205 D HA 0.566 5.207 4.640 0.000 0.000 0.247 205 D C -1.507 174.746 176.300 -0.077 0.000 1.070 205 D CA -0.601 53.392 54.000 -0.011 0.000 0.842 205 D CB 1.839 42.632 40.800 -0.011 0.000 1.361 205 D HN 0.072 nan 8.370 nan 0.000 0.484 206 A N 2.979 125.714 122.820 -0.142 0.000 2.549 206 A HA 0.656 4.977 4.320 0.000 0.000 0.297 206 A C -1.177 176.188 177.584 -0.365 0.000 1.061 206 A CA -0.760 51.049 52.037 -0.380 0.000 0.690 206 A CB 1.621 20.217 19.000 -0.673 0.000 1.287 206 A HN 0.537 nan 8.150 nan 0.000 0.402 207 E N 1.363 121.313 120.200 -0.417 0.000 2.210 207 E HA 0.440 4.790 4.350 0.000 0.000 0.266 207 E C -0.965 175.446 176.600 -0.315 0.000 0.883 207 E CA -0.604 55.605 56.400 -0.319 0.000 0.761 207 E CB 1.146 30.709 29.700 -0.228 0.000 1.156 207 E HN 0.549 nan 8.360 nan 0.000 0.412 208 K N 3.255 123.508 120.400 -0.245 0.000 2.205 208 K HA 0.338 4.658 4.320 0.000 0.000 0.279 208 K C -1.035 175.394 176.600 -0.286 0.000 1.027 208 K CA -0.300 55.974 56.287 -0.022 0.000 0.932 208 K CB 0.797 33.356 32.500 0.098 0.000 1.032 208 K HN 0.333 nan 8.250 nan 0.000 0.466 209 F N 2.718 122.793 119.950 0.208 0.000 2.539 209 F HA 0.237 4.765 4.527 0.000 0.000 0.328 209 F C -0.699 175.279 175.800 0.297 0.000 1.148 209 F CA -0.703 57.412 58.000 0.192 0.000 0.940 209 F CB 1.161 40.233 39.000 0.120 0.000 1.194 209 F HN 0.503 nan 8.300 nan 0.000 0.438 210 W N 6.228 127.652 121.300 0.207 0.000 2.538 210 W HA 0.240 4.901 4.660 0.000 0.000 0.322 210 W C -0.492 176.104 176.519 0.129 0.000 1.028 210 W CA -0.805 56.627 57.345 0.145 0.000 1.228 210 W CB 1.856 31.372 29.460 0.093 0.000 1.356 210 W HN 0.705 nan 8.180 nan 0.000 0.452 211 D N 2.439 122.581 120.400 -0.430 0.000 2.339 211 D HA 0.225 4.865 4.640 0.000 0.000 0.217 211 D C 1.487 177.457 176.300 -0.549 0.000 1.050 211 D CA 0.816 54.598 54.000 -0.364 0.000 0.856 211 D CB 0.512 41.175 40.800 -0.228 0.000 0.922 211 D HN 0.671 nan 8.370 nan 0.000 0.518 212 G N -0.202 107.884 108.800 -1.192 0.000 2.307 212 G HA2 -0.237 3.723 3.960 0.000 0.000 0.210 212 G HA3 -0.237 3.723 3.960 0.000 0.000 0.210 212 G C 0.802 175.309 174.900 -0.655 0.000 1.005 212 G CA 0.210 44.904 45.100 -0.677 0.000 0.634 212 G HN 0.338 nan 8.290 nan 0.000 0.496 213 L N 0.071 120.777 121.223 -0.862 0.000 2.758 213 L HA 0.436 4.776 4.340 0.000 0.000 0.234 213 L C 0.894 177.442 176.870 -0.538 0.000 1.049 213 L CA 0.781 55.344 54.840 -0.462 0.000 0.908 213 L CB 0.819 42.757 42.059 -0.203 0.000 1.362 213 L HN 0.187 nan 8.230 nan 0.000 0.499 214 S N -0.923 114.363 115.700 -0.689 0.000 2.671 214 S HA 0.834 5.304 4.470 0.000 0.000 0.299 214 S C -0.301 174.195 174.600 -0.173 0.000 1.116 214 S CA -0.440 57.610 58.200 -0.251 0.000 0.912 214 S CB 2.365 65.517 63.200 -0.080 0.000 1.130 214 S HN 0.176 nan 8.310 nan 0.000 0.501 215 G N 0.446 109.433 108.800 0.312 0.000 2.690 215 G HA2 0.687 4.647 3.960 0.000 0.000 0.293 215 G HA3 0.687 4.647 3.960 0.000 0.000 0.293 215 G C -1.972 173.157 174.900 0.383 0.000 1.399 215 G CA -0.743 44.657 45.100 0.500 0.000 0.890 215 G HN 0.491 nan 8.290 nan 0.000 0.485 216 K N -0.398 120.245 120.400 0.404 0.000 2.435 216 K HA 0.540 4.860 4.320 0.000 0.000 0.251 216 K C -1.996 174.891 176.600 0.478 0.000 0.954 216 K CA -0.809 55.703 56.287 0.376 0.000 0.820 216 K CB 3.020 35.681 32.500 0.269 0.000 1.292 216 K HN 0.310 nan 8.250 nan 0.000 0.436 217 F N 3.583 123.675 119.950 0.236 0.000 2.430 217 F HA 0.379 4.906 4.527 0.000 0.000 0.362 217 F C -0.951 174.945 175.800 0.161 0.000 1.103 217 F CA -1.113 57.004 58.000 0.194 0.000 1.045 217 F CB 0.621 39.721 39.000 0.166 0.000 1.276 217 F HN 0.248 nan 8.300 nan 0.000 0.444 218 I N 7.119 127.667 120.570 -0.037 0.000 2.312 218 I HA 0.239 4.409 4.170 0.000 0.000 0.291 218 I C 0.255 176.221 176.117 -0.251 0.000 1.031 218 I CA -0.538 60.728 61.300 -0.056 0.000 1.293 218 I CB 0.857 38.917 38.000 0.099 0.000 1.403 218 I HN 0.449 nan 8.210 nan 0.000 0.484 219 I N 7.128 127.570 120.570 -0.213 0.000 2.379 219 I HA 0.086 4.257 4.170 0.000 0.000 0.290 219 I C 1.409 177.452 176.117 -0.122 0.000 1.063 219 I CA -0.244 60.932 61.300 -0.207 0.000 1.351 219 I CB 0.740 38.636 38.000 -0.173 0.000 1.410 219 I HN 0.479 nan 8.210 nan 0.000 0.505 220 K N 5.694 126.033 120.400 -0.101 0.000 2.020 220 K HA 0.197 4.517 4.320 0.000 0.000 0.206 220 K C 0.669 177.258 176.600 -0.018 0.000 1.038 220 K CA 1.177 57.437 56.287 -0.046 0.000 0.947 220 K CB 0.069 32.548 32.500 -0.036 0.000 0.744 220 K HN 0.488 nan 8.250 nan 0.000 0.442 221 R N -0.565 119.933 120.500 -0.004 0.000 2.670 221 R HA 0.633 4.973 4.340 0.000 0.000 0.289 221 R C -1.013 175.324 176.300 0.062 0.000 0.965 221 R CA -0.471 55.648 56.100 0.032 0.000 0.899 221 R CB 2.162 32.485 30.300 0.038 0.000 1.173 221 R HN 0.208 nan 8.270 nan 0.000 0.456 222 A N 1.689 124.567 122.820 0.097 0.000 2.601 222 A HA 0.583 4.904 4.320 0.000 0.000 0.291 222 A C -1.741 175.950 177.584 0.179 0.000 1.075 222 A CA -0.820 51.290 52.037 0.121 0.000 0.671 222 A CB 1.654 20.696 19.000 0.070 0.000 1.277 222 A HN 0.920 nan 8.150 nan 0.000 0.417 223 H N -0.619 118.470 119.070 0.031 0.000 2.990 223 H HA 0.695 5.251 4.556 0.001 0.000 0.336 223 H C -1.897 173.414 175.328 -0.028 0.000 1.306 223 H CA -0.948 55.106 56.048 0.010 0.000 1.118 223 H CB 0.633 30.404 29.762 0.016 0.000 1.856 223 H HN 0.606 nan 8.280 nan 0.000 0.538 224 L N 0.765 121.954 121.223 -0.057 0.000 2.343 224 L HA 0.436 4.776 4.340 0.000 0.000 0.275 224 L C 0.008 176.756 176.870 -0.204 0.000 1.056 224 L CA -0.507 54.172 54.840 -0.267 0.000 0.804 224 L CB 1.289 43.074 42.059 -0.458 0.000 1.203 224 L HN 0.602 nan 8.230 nan 0.000 0.440 225 E N 1.916 121.941 120.200 -0.292 0.000 2.325 225 E HA 0.184 4.535 4.350 0.000 0.000 0.248 225 E C -1.580 174.921 176.600 -0.165 0.000 0.912 225 E CA -0.558 55.776 56.400 -0.110 0.000 0.782 225 E CB 1.150 30.838 29.700 -0.019 0.000 1.264 225 E HN 0.336 nan 8.360 nan 0.000 0.417 226 W N 3.007 124.339 121.300 0.053 0.000 2.231 226 W HA 0.050 4.710 4.660 0.000 0.000 0.341 226 W C 0.958 177.497 176.519 0.034 0.000 1.298 226 W CA 0.022 57.391 57.345 0.039 0.000 1.266 226 W CB 0.370 29.849 29.460 0.031 0.000 1.172 226 W HN 0.220 nan 8.180 nan 0.000 0.568 227 K N 0.000 120.551 120.400 0.252 0.000 2.780 227 K HA 0.000 4.320 4.320 0.000 0.000 0.191 227 K CA 0.000 56.379 56.287 0.153 0.000 0.838 227 K CB 0.000 32.566 32.500 0.110 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543