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 2gfb_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTAMY YcARGDYYGG DATA SEQUENCE AYWGQGTLVT VSAXKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.009 54.000 0.016 0.000 0.868 1 D CB 0.000 40.834 40.800 0.057 0.000 0.688 2 V N 0.707 120.603 119.914 -0.030 0.000 2.617 2 V HA 0.354 4.473 4.120 -0.001 0.000 0.304 2 V C -0.386 175.719 176.094 0.019 0.000 1.040 2 V CA 0.454 62.738 62.300 -0.027 0.000 1.149 2 V CB 0.694 32.312 31.823 -0.342 0.000 0.914 2 V HN 0.598 nan 8.190 nan 0.000 0.487 3 K N 4.594 125.017 120.400 0.039 0.000 2.375 3 K HA 0.744 5.064 4.320 -0.001 0.000 0.249 3 K C -2.014 174.600 176.600 0.024 0.000 0.942 3 K CA -1.062 55.225 56.287 -0.000 0.000 0.806 3 K CB 1.880 34.351 32.500 -0.048 0.000 1.227 3 K HN 0.680 nan 8.250 nan 0.000 0.430 4 L N 3.560 124.781 121.223 -0.003 0.000 2.528 4 L HA 0.351 4.690 4.340 -0.001 0.000 0.267 4 L C -1.503 175.362 176.870 -0.008 0.000 0.961 4 L CA -0.519 54.325 54.840 0.007 0.000 0.866 4 L CB 2.064 44.132 42.059 0.016 0.000 1.248 4 L HN 0.366 nan 8.230 nan 0.000 0.404 5 V N 3.349 123.257 119.914 -0.011 0.000 2.326 5 V HA 0.455 4.575 4.120 -0.001 0.000 0.281 5 V C -0.056 176.127 176.094 0.148 0.000 1.015 5 V CA -0.850 61.472 62.300 0.038 0.000 0.823 5 V CB 1.398 33.198 31.823 -0.038 0.000 1.009 5 V HN 0.647 nan 8.190 nan 0.000 0.436 6 E N 2.607 122.940 120.200 0.223 0.000 2.366 6 E HA 0.537 4.887 4.350 -0.001 0.000 0.266 6 E C 0.415 177.211 176.600 0.327 0.000 1.051 6 E CA 0.048 56.632 56.400 0.308 0.000 0.884 6 E CB 1.053 30.959 29.700 0.344 0.000 1.006 6 E HN 0.820 nan 8.360 nan 0.000 0.417 7 S N -0.156 115.704 115.700 0.268 0.000 2.586 7 S HA 0.254 4.723 4.470 -0.001 0.000 0.218 7 S C 0.651 175.298 174.600 0.079 0.000 0.761 7 S CA -0.301 58.005 58.200 0.177 0.000 0.999 7 S CB -0.107 63.226 63.200 0.222 0.000 1.634 7 S HN 0.506 nan 8.310 nan 0.000 0.482 8 G N 1.945 110.773 108.800 0.047 0.000 2.664 8 G HA2 0.521 4.480 3.960 -0.001 0.000 0.216 8 G HA3 0.521 4.480 3.960 -0.001 0.000 0.216 8 G C 1.055 175.907 174.900 -0.080 0.000 1.243 8 G CA 0.281 45.360 45.100 -0.035 0.000 0.859 8 G HN 1.533 nan 8.290 nan 0.000 0.574 9 G N -0.467 108.270 108.800 -0.105 0.000 3.642 9 G HA2 0.411 4.371 3.960 -0.001 0.000 0.310 9 G HA3 0.411 4.371 3.960 -0.001 0.000 0.310 9 G C 0.455 175.290 174.900 -0.109 0.000 0.665 9 G CA 0.478 45.514 45.100 -0.107 0.000 1.272 9 G HN 1.822 nan 8.290 nan 0.000 0.479 10 G N 0.047 108.787 108.800 -0.099 0.000 2.341 10 G HA2 0.470 4.430 3.960 -0.001 0.000 0.293 10 G HA3 0.470 4.430 3.960 -0.001 0.000 0.293 10 G C -0.778 174.084 174.900 -0.063 0.000 1.298 10 G CA -0.484 44.560 45.100 -0.093 0.000 0.868 10 G HN 1.176 nan 8.290 nan 0.000 0.540 11 L N 0.140 121.340 121.223 -0.038 0.000 2.397 11 L HA 0.665 5.004 4.340 -0.001 0.000 0.271 11 L C -0.260 176.620 176.870 0.016 0.000 1.148 11 L CA -0.543 54.311 54.840 0.022 0.000 0.825 11 L CB 1.175 43.288 42.059 0.090 0.000 1.117 11 L HN 0.406 nan 8.230 nan 0.000 0.456 12 V N 3.503 123.439 119.914 0.036 0.000 2.808 12 V HA 0.265 4.385 4.120 -0.001 0.000 0.308 12 V C -0.472 175.646 176.094 0.039 0.000 1.099 12 V CA -0.975 61.332 62.300 0.011 0.000 0.920 12 V CB 1.905 33.711 31.823 -0.027 0.000 1.014 12 V HN 0.652 nan 8.190 nan 0.000 0.425 13 Q N 4.851 124.667 119.800 0.026 0.000 2.332 13 Q HA 0.256 4.595 4.340 -0.001 0.000 0.263 13 Q C -2.273 173.741 176.000 0.023 0.000 0.979 13 Q CA -1.465 54.356 55.803 0.029 0.000 0.885 13 Q CB 1.366 30.113 28.738 0.014 0.000 1.218 13 Q HN 0.449 nan 8.270 nan 0.000 0.405 14 P HA -0.133 nan 4.420 nan 0.000 0.266 14 P C 0.648 177.958 177.300 0.017 0.000 1.186 14 P CA 1.063 64.182 63.100 0.030 0.000 0.767 14 P CB 0.468 32.188 31.700 0.033 0.000 0.820 15 G N 0.963 109.773 108.800 0.018 0.000 2.267 15 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.257 15 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.257 15 G C 0.623 175.519 174.900 -0.007 0.000 0.998 15 G CA 0.224 45.329 45.100 0.009 0.000 0.620 15 G HN 0.918 nan 8.290 nan 0.000 0.529 16 G N -0.034 108.758 108.800 -0.013 0.000 2.653 16 G HA2 0.637 4.596 3.960 -0.001 0.000 0.265 16 G HA3 0.637 4.596 3.960 -0.001 0.000 0.265 16 G C 0.458 175.321 174.900 -0.062 0.000 1.237 16 G CA 1.200 46.280 45.100 -0.034 0.000 0.946 16 G HN 1.737 nan 8.290 nan 0.000 0.522 17 S N -1.264 114.384 115.700 -0.087 0.000 2.715 17 S HA 0.906 5.375 4.470 -0.001 0.000 0.307 17 S C -0.492 174.009 174.600 -0.163 0.000 1.119 17 S CA -0.910 57.208 58.200 -0.137 0.000 0.937 17 S CB 2.657 65.779 63.200 -0.130 0.000 1.150 17 S HN 0.679 nan 8.310 nan 0.000 0.521 18 R N -0.080 120.283 120.500 -0.229 0.000 2.690 18 R HA 0.453 4.793 4.340 -0.001 0.000 0.269 18 R C -2.018 174.112 176.300 -0.283 0.000 1.037 18 R CA -0.549 55.408 56.100 -0.238 0.000 0.877 18 R CB 1.987 32.120 30.300 -0.277 0.000 1.255 18 R HN 0.916 nan 8.270 nan 0.000 0.467 19 K N 2.895 123.157 120.400 -0.231 0.000 2.613 19 K HA 0.440 4.760 4.320 -0.001 0.000 0.248 19 K C -0.797 175.717 176.600 -0.144 0.000 0.959 19 K CA -0.438 55.726 56.287 -0.204 0.000 0.855 19 K CB 0.898 33.302 32.500 -0.161 0.000 1.143 19 K HN 0.439 nan 8.250 nan 0.000 0.437 20 L N 1.817 122.918 121.223 -0.203 0.000 2.439 20 L HA 0.502 4.841 4.340 -0.001 0.000 0.259 20 L C -0.019 176.972 176.870 0.202 0.000 1.129 20 L CA -0.767 54.009 54.840 -0.106 0.000 0.803 20 L CB 1.716 43.538 42.059 -0.396 0.000 1.161 20 L HN 0.609 nan 8.230 nan 0.000 0.462 21 S N -0.460 115.422 115.700 0.304 0.000 2.569 21 S HA 0.458 4.928 4.470 -0.001 0.000 0.280 21 S C -1.349 173.445 174.600 0.323 0.000 1.111 21 S CA -0.590 57.818 58.200 0.347 0.000 0.887 21 S CB 2.068 65.449 63.200 0.301 0.000 1.095 21 S HN 0.704 nan 8.310 nan 0.000 0.476 22 c N 2.972 121.655 118.600 0.138 0.000 2.547 22 c HA 0.761 5.331 4.570 -0.001 0.000 0.327 22 c C 0.202 174.226 174.090 -0.109 0.000 1.076 22 c CA -0.534 55.817 56.329 0.036 0.000 1.390 22 c CB -1.277 41.160 42.510 -0.121 0.000 1.918 22 c HN 0.985 nan 8.230 nan 0.000 0.438 23 A N 4.798 127.572 122.820 -0.077 0.000 2.410 23 A HA 0.605 4.924 4.320 -0.001 0.000 0.292 23 A C 0.690 178.174 177.584 -0.167 0.000 1.232 23 A CA 0.470 52.413 52.037 -0.156 0.000 0.893 23 A CB -0.077 18.870 19.000 -0.088 0.000 1.131 23 A HN 1.774 nan 8.150 nan 0.000 0.530 24 A N 3.457 126.097 122.820 -0.300 0.000 2.328 24 A HA 0.701 5.020 4.320 -0.001 0.000 0.284 24 A C 0.489 177.902 177.584 -0.285 0.000 1.160 24 A CA 0.256 52.174 52.037 -0.198 0.000 0.818 24 A CB 0.166 19.030 19.000 -0.227 0.000 1.087 24 A HN 1.866 nan 8.150 nan 0.000 0.504 25 S N 0.605 116.245 115.700 -0.100 0.000 2.570 25 S HA 0.771 5.240 4.470 -0.001 0.000 0.270 25 S C 0.357 174.972 174.600 0.025 0.000 1.149 25 S CA 0.049 58.164 58.200 -0.141 0.000 0.837 25 S CB 1.246 64.371 63.200 -0.125 0.000 1.124 25 S HN 2.511 nan 8.310 nan 0.000 0.465 26 G N 0.157 108.946 108.800 -0.019 0.000 2.213 26 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.226 26 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.226 26 G C -0.242 174.736 174.900 0.130 0.000 0.992 26 G CA 0.397 45.532 45.100 0.059 0.000 0.632 26 G HN 1.927 nan 8.290 nan 0.000 0.511 27 F N -1.061 118.809 119.950 -0.132 0.000 2.715 27 F HA 0.777 5.304 4.527 -0.001 0.000 0.318 27 F C -0.084 175.711 175.800 -0.009 0.000 1.141 27 F CA -1.032 56.894 58.000 -0.124 0.000 0.950 27 F CB 0.559 39.371 39.000 -0.313 0.000 1.374 27 F HN -0.027 nan 8.300 nan 0.000 0.477 28 T N 3.291 117.876 114.554 0.052 0.000 2.978 28 T HA 0.074 4.424 4.350 -0.001 0.000 0.278 28 T C 0.790 175.530 174.700 0.066 0.000 0.945 28 T CA 0.074 62.202 62.100 0.047 0.000 1.070 28 T CB -0.691 68.278 68.868 0.169 0.000 0.948 28 T HN 0.563 nan 8.240 nan 0.000 0.617 29 F N 3.692 123.349 119.950 -0.488 0.000 2.063 29 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 29 F C 2.476 178.267 175.800 -0.015 0.000 1.109 29 F CA 2.186 59.936 58.000 -0.418 0.000 1.212 29 F CB -0.631 38.112 39.000 -0.429 0.000 0.973 29 F HN 0.558 nan 8.300 nan 0.000 0.480 30 S N -1.120 114.595 115.700 0.025 0.000 2.493 30 S HA -0.143 4.327 4.470 -0.001 0.000 0.243 30 S C 1.599 176.156 174.600 -0.071 0.000 0.991 30 S CA 1.069 59.231 58.200 -0.064 0.000 0.957 30 S CB -0.873 62.329 63.200 0.003 0.000 0.756 30 S HN 0.421 nan 8.310 nan 0.000 0.521 31 S N -0.026 115.681 115.700 0.011 0.000 2.540 31 S HA 0.430 4.900 4.470 -0.001 0.000 0.218 31 S C -0.215 174.187 174.600 -0.330 0.000 0.977 31 S CA -0.569 57.536 58.200 -0.158 0.000 0.918 31 S CB -0.146 62.916 63.200 -0.229 0.000 0.806 31 S HN 0.447 nan 8.310 nan 0.000 0.496 32 F N 1.588 121.481 119.950 -0.095 0.000 2.522 32 F HA 0.700 5.227 4.527 -0.001 0.000 0.324 32 F C 0.935 176.606 175.800 -0.214 0.000 1.077 32 F CA -1.073 56.877 58.000 -0.084 0.000 0.944 32 F CB 1.002 40.032 39.000 0.050 0.000 1.175 32 F HN 0.061 nan 8.300 nan 0.000 0.468 33 G N 2.123 110.941 108.800 0.030 0.000 2.537 33 G HA2 0.603 4.563 3.960 -0.001 0.000 0.273 33 G HA3 0.603 4.563 3.960 -0.001 0.000 0.273 33 G C -0.735 174.004 174.900 -0.269 0.000 1.189 33 G CA -0.590 44.382 45.100 -0.213 0.000 0.881 33 G HN 0.363 nan 8.290 nan 0.000 0.535 34 M N -0.305 118.983 119.600 -0.521 0.000 2.658 34 M HA 0.452 4.932 4.480 -0.001 0.000 0.295 34 M C -0.961 175.074 176.300 -0.442 0.000 1.248 34 M CA -0.705 54.353 55.300 -0.402 0.000 0.843 34 M CB 2.116 34.551 32.600 -0.275 0.000 1.749 34 M HN 0.684 nan 8.290 nan 0.000 0.464 35 H N -1.595 117.451 119.070 -0.040 0.000 2.834 35 H HA 0.594 5.149 4.556 -0.001 0.000 0.369 35 H C -1.713 173.572 175.328 -0.070 0.000 1.174 35 H CA -0.368 55.762 56.048 0.136 0.000 1.165 35 H CB 2.149 32.075 29.762 0.273 0.000 1.820 35 H HN 0.614 nan 8.280 nan 0.000 0.558 36 W N 1.374 122.844 121.300 0.282 0.000 2.715 36 W HA 0.569 5.229 4.660 -0.001 0.000 0.331 36 W C -1.339 175.265 176.519 0.141 0.000 1.031 36 W CA -0.502 56.973 57.345 0.217 0.000 1.237 36 W CB 1.803 31.383 29.460 0.199 0.000 1.378 36 W HN 0.223 nan 8.180 nan 0.000 0.454 37 V N 4.343 124.557 119.914 0.500 0.000 2.864 37 V HA 0.665 4.785 4.120 -0.001 0.000 0.314 37 V C -0.382 175.898 176.094 0.310 0.000 1.073 37 V CA -1.075 61.440 62.300 0.358 0.000 0.956 37 V CB 2.241 34.304 31.823 0.400 0.000 1.023 37 V HN 0.596 nan 8.190 nan 0.000 0.435 38 R N 2.439 122.997 120.500 0.098 0.000 2.836 38 R HA 0.818 5.157 4.340 -0.001 0.000 0.269 38 R C -1.134 175.162 176.300 -0.007 0.000 1.010 38 R CA -0.936 55.063 56.100 -0.169 0.000 0.930 38 R CB 1.887 31.772 30.300 -0.692 0.000 1.218 38 R HN 0.587 nan 8.270 nan 0.000 0.473 39 Q N 1.460 121.252 119.800 -0.013 0.000 2.275 39 Q HA 0.521 4.860 4.340 -0.001 0.000 0.258 39 Q C -1.438 174.583 176.000 0.036 0.000 0.960 39 Q CA -0.669 55.172 55.803 0.063 0.000 0.801 39 Q CB 2.200 31.038 28.738 0.167 0.000 1.302 39 Q HN 0.883 nan 8.270 nan 0.000 0.433 40 A N 5.163 128.001 122.820 0.031 0.000 2.386 40 A HA 0.371 4.691 4.320 -0.001 0.000 0.248 40 A C -1.857 175.766 177.584 0.065 0.000 1.082 40 A CA -0.946 51.118 52.037 0.046 0.000 0.789 40 A CB -0.100 18.927 19.000 0.046 0.000 1.025 40 A HN 0.755 nan 8.150 nan 0.000 0.490 41 P HA -0.221 nan 4.420 nan 0.000 0.212 41 P C 0.428 177.772 177.300 0.074 0.000 1.128 41 P CA 2.000 65.149 63.100 0.083 0.000 0.961 41 P CB 0.108 31.863 31.700 0.092 0.000 0.782 42 E N -1.225 119.015 120.200 0.066 0.000 2.423 42 E HA 0.131 4.480 4.350 -0.001 0.000 0.198 42 E C 0.107 176.737 176.600 0.049 0.000 1.038 42 E CA 0.025 56.459 56.400 0.057 0.000 1.011 42 E CB -0.030 29.702 29.700 0.053 0.000 1.118 42 E HN 0.279 nan 8.360 nan 0.000 0.451 43 K N -0.557 119.874 120.400 0.051 0.000 2.346 43 K HA 0.565 4.884 4.320 -0.001 0.000 0.238 43 K C 0.321 176.948 176.600 0.045 0.000 1.039 43 K CA -0.942 55.371 56.287 0.044 0.000 0.861 43 K CB 1.790 34.315 32.500 0.042 0.000 1.278 43 K HN 0.084 nan 8.250 nan 0.000 0.460 44 G N 0.325 109.147 108.800 0.037 0.000 2.532 44 G HA2 0.403 4.362 3.960 -0.001 0.000 0.291 44 G HA3 0.403 4.362 3.960 -0.001 0.000 0.291 44 G C -0.209 174.717 174.900 0.044 0.000 1.349 44 G CA -0.851 44.270 45.100 0.034 0.000 1.038 44 G HN 0.356 nan 8.290 nan 0.000 0.518 45 L N -0.181 121.065 121.223 0.038 0.000 2.483 45 L HA 0.295 4.634 4.340 -0.001 0.000 0.275 45 L C 0.420 177.333 176.870 0.072 0.000 1.220 45 L CA 0.365 55.240 54.840 0.058 0.000 0.833 45 L CB 0.789 42.867 42.059 0.031 0.000 1.102 45 L HN 0.706 nan 8.230 nan 0.000 0.490 46 E N 1.917 122.178 120.200 0.102 0.000 2.291 46 E HA 0.149 4.498 4.350 -0.001 0.000 0.276 46 E C -1.491 175.228 176.600 0.198 0.000 0.896 46 E CA -0.807 55.669 56.400 0.126 0.000 0.774 46 E CB 1.039 30.781 29.700 0.071 0.000 1.227 46 E HN 0.432 nan 8.360 nan 0.000 0.413 47 W N 5.563 126.913 121.300 0.083 0.000 2.190 47 W HA 0.301 4.961 4.660 -0.001 0.000 0.330 47 W C -0.443 176.184 176.519 0.180 0.000 1.299 47 W CA -0.008 57.423 57.345 0.143 0.000 1.215 47 W CB 1.220 30.744 29.460 0.106 0.000 1.147 47 W HN 0.451 nan 8.180 nan 0.000 0.563 48 V N 4.142 123.637 119.914 -0.698 0.000 2.840 48 V HA 0.491 4.610 4.120 -0.001 0.000 0.234 48 V C 0.682 176.194 176.094 -0.971 0.000 1.159 48 V CA 0.924 62.892 62.300 -0.554 0.000 1.194 48 V CB -0.391 31.411 31.823 -0.035 0.000 0.971 48 V HN 0.711 nan 8.190 nan 0.000 0.494 49 A N -1.403 120.857 122.820 -0.933 0.000 2.588 49 A HA 0.814 5.133 4.320 -0.001 0.000 0.290 49 A C -2.148 175.573 177.584 0.229 0.000 1.136 49 A CA -0.375 51.417 52.037 -0.408 0.000 0.681 49 A CB 1.782 20.852 19.000 0.117 0.000 1.282 49 A HN 0.291 nan 8.150 nan 0.000 0.421 50 Y N -0.487 120.008 120.300 0.325 0.000 2.552 50 Y HA 0.750 5.299 4.550 -0.001 0.000 0.337 50 Y C -1.011 174.895 175.900 0.010 0.000 1.094 50 Y CA -0.566 57.756 58.100 0.371 0.000 1.028 50 Y CB 1.428 40.303 38.460 0.692 0.000 1.321 50 Y HN 0.996 nan 8.280 nan 0.000 0.456 51 I N 1.405 121.370 120.570 -1.008 0.000 3.560 51 I HA 0.345 4.514 4.170 -0.001 0.000 0.308 51 I C 0.060 175.552 176.117 -1.043 0.000 1.202 51 I CA -0.239 60.603 61.300 -0.764 0.000 1.023 51 I CB 1.986 39.787 38.000 -0.332 0.000 1.347 51 I HN 0.708 nan 8.210 nan 0.000 0.467 52 S N -0.473 115.090 115.700 -0.228 0.000 2.486 52 S HA 0.146 4.615 4.470 -0.001 0.000 0.220 52 S C 1.365 175.865 174.600 -0.167 0.000 1.011 52 S CA 0.431 58.488 58.200 -0.238 0.000 0.921 52 S CB 0.198 63.278 63.200 -0.201 0.000 0.785 52 S HN 0.823 nan 8.310 nan 0.000 0.517 53 G N 0.558 109.283 108.800 -0.126 0.000 2.985 53 G HA2 0.306 4.266 3.960 -0.001 0.000 0.209 53 G HA3 0.306 4.266 3.960 -0.001 0.000 0.209 53 G C 0.533 175.390 174.900 -0.072 0.000 1.165 53 G CA 0.233 45.284 45.100 -0.081 0.000 0.776 53 G HN 0.567 nan 8.290 nan 0.000 0.541 54 S N -0.621 115.015 115.700 -0.106 0.000 3.358 54 S HA -0.270 4.199 4.470 -0.001 0.000 0.309 54 S C 1.854 176.416 174.600 -0.063 0.000 1.247 54 S CA 1.059 59.207 58.200 -0.087 0.000 0.961 54 S CB -1.866 61.313 63.200 -0.034 0.000 1.074 54 S HN 0.856 nan 8.310 nan 0.000 0.625 55 S N -1.167 114.494 115.700 -0.065 0.000 2.501 55 S HA 0.225 4.694 4.470 -0.001 0.000 0.220 55 S C 0.634 175.205 174.600 -0.049 0.000 0.997 55 S CA 0.183 58.360 58.200 -0.039 0.000 0.919 55 S CB 0.315 63.499 63.200 -0.027 0.000 0.778 55 S HN 0.469 nan 8.310 nan 0.000 0.523 56 T N 2.233 116.728 114.554 -0.099 0.000 2.848 56 T HA 0.685 5.035 4.350 -0.001 0.000 0.285 56 T C -0.954 173.585 174.700 -0.269 0.000 0.995 56 T CA -0.404 61.601 62.100 -0.159 0.000 0.970 56 T CB 1.225 70.010 68.868 -0.138 0.000 0.976 56 T HN 0.175 nan 8.240 nan 0.000 0.441 57 I N 3.582 123.968 120.570 -0.305 0.000 2.548 57 I HA 0.385 4.554 4.170 -0.001 0.000 0.287 57 I C -1.491 174.443 176.117 -0.305 0.000 1.103 57 I CA -0.919 60.184 61.300 -0.329 0.000 1.049 57 I CB 1.839 39.702 38.000 -0.227 0.000 1.232 57 I HN 0.509 nan 8.210 nan 0.000 0.429 58 Y N 5.339 125.656 120.300 0.028 0.000 2.429 58 Y HA 0.606 5.155 4.550 -0.001 0.000 0.342 58 Y C -0.737 175.154 175.900 -0.016 0.000 1.004 58 Y CA -1.292 56.924 58.100 0.194 0.000 1.075 58 Y CB 1.468 40.270 38.460 0.570 0.000 1.214 58 Y HN 0.276 nan 8.280 nan 0.000 0.455 59 Y N 0.179 120.788 120.300 0.516 0.000 2.462 59 Y HA 0.699 5.249 4.550 -0.001 0.000 0.346 59 Y C 0.177 176.207 175.900 0.216 0.000 0.976 59 Y CA -1.705 56.516 58.100 0.202 0.000 1.044 59 Y CB 1.581 40.123 38.460 0.137 0.000 1.230 59 Y HN 0.716 nan 8.280 nan 0.000 0.455 60 A N 1.572 124.492 122.820 0.167 0.000 2.386 60 A HA 0.148 4.467 4.320 -0.001 0.000 0.248 60 A C 0.934 178.609 177.584 0.152 0.000 1.082 60 A CA -0.197 51.974 52.037 0.223 0.000 0.789 60 A CB 0.190 19.227 19.000 0.062 0.000 1.025 60 A HN 0.888 nan 8.150 nan 0.000 0.490 61 D N 1.143 121.631 120.400 0.147 0.000 2.149 61 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 61 D C 1.879 178.190 176.300 0.020 0.000 0.990 61 D CA 2.195 56.247 54.000 0.087 0.000 0.839 61 D CB -0.303 40.543 40.800 0.077 0.000 0.948 61 D HN 0.654 nan 8.370 nan 0.000 0.460 62 T N 0.352 114.899 114.554 -0.011 0.000 2.708 62 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 62 T C 2.011 176.597 174.700 -0.190 0.000 1.037 62 T CA 1.648 63.703 62.100 -0.074 0.000 1.146 62 T CB -0.134 68.689 68.868 -0.074 0.000 0.865 62 T HN 0.199 nan 8.240 nan 0.000 0.435 63 V N -1.103 118.622 119.914 -0.314 0.000 3.621 63 V HA 0.412 4.532 4.120 -0.001 0.000 0.285 63 V C 0.602 176.502 176.094 -0.324 0.000 1.346 63 V CA -0.527 61.394 62.300 -0.633 0.000 1.104 63 V CB -0.699 30.362 31.823 -1.271 0.000 0.913 63 V HN 0.140 nan 8.190 nan 0.000 0.432 64 K N 1.682 122.005 120.400 -0.129 0.000 2.453 64 K HA 0.402 4.721 4.320 -0.001 0.000 0.280 64 K C 1.339 177.882 176.600 -0.096 0.000 1.045 64 K CA 1.381 57.635 56.287 -0.056 0.000 1.059 64 K CB -0.100 32.437 32.500 0.062 0.000 0.901 64 K HN 0.724 nan 8.250 nan 0.000 0.475 65 G N 4.091 112.791 108.800 -0.165 0.000 2.258 65 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.233 65 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.233 65 G C 0.923 175.787 174.900 -0.058 0.000 1.006 65 G CA 0.373 45.416 45.100 -0.095 0.000 0.620 65 G HN 0.660 nan 8.290 nan 0.000 0.511 66 R N -1.066 119.431 120.500 -0.005 0.000 2.287 66 R HA 0.404 4.743 4.340 -0.001 0.000 0.197 66 R C 0.138 176.623 176.300 0.308 0.000 0.900 66 R CA 0.122 56.314 56.100 0.153 0.000 1.052 66 R CB 0.367 30.811 30.300 0.240 0.000 1.117 66 R HN 0.262 nan 8.270 nan 0.000 0.568 67 F N 0.516 120.333 119.950 -0.220 0.000 2.425 67 F HA 0.438 4.964 4.527 -0.001 0.000 0.331 67 F C 0.297 175.885 175.800 -0.353 0.000 1.085 67 F CA -1.093 56.777 58.000 -0.215 0.000 1.028 67 F CB 1.918 40.844 39.000 -0.123 0.000 1.177 67 F HN -0.341 nan 8.300 nan 0.000 0.487 68 T N 3.832 118.396 114.554 0.017 0.000 2.949 68 T HA 0.429 4.778 4.350 -0.001 0.000 0.300 68 T C -0.579 174.288 174.700 0.279 0.000 0.988 68 T CA -0.383 61.777 62.100 0.100 0.000 0.993 68 T CB 1.115 70.005 68.868 0.037 0.000 0.984 68 T HN 0.487 nan 8.240 nan 0.000 0.442 69 I N 3.778 124.666 120.570 0.529 0.000 2.532 69 I HA 0.661 4.830 4.170 -0.001 0.000 0.292 69 I C -0.010 176.278 176.117 0.285 0.000 1.014 69 I CA 0.259 61.788 61.300 0.382 0.000 1.340 69 I CB 0.718 38.928 38.000 0.350 0.000 1.422 69 I HN 0.792 nan 8.210 nan 0.000 0.528 70 S N 6.554 122.439 115.700 0.308 0.000 2.615 70 S HA 0.735 5.204 4.470 -0.001 0.000 0.269 70 S C -1.073 173.727 174.600 0.333 0.000 1.161 70 S CA -1.121 57.254 58.200 0.292 0.000 0.817 70 S CB 2.070 65.451 63.200 0.302 0.000 1.131 70 S HN 0.866 nan 8.310 nan 0.000 0.467 71 R N -0.160 120.511 120.500 0.285 0.000 2.710 71 R HA 0.659 4.998 4.340 -0.001 0.000 0.270 71 R C -2.252 174.217 176.300 0.282 0.000 1.021 71 R CA -0.754 55.483 56.100 0.230 0.000 0.889 71 R CB 1.480 31.866 30.300 0.143 0.000 1.243 71 R HN 0.599 nan 8.270 nan 0.000 0.464 72 D N 1.144 121.704 120.400 0.266 0.000 2.404 72 D HA 0.177 4.817 4.640 -0.001 0.000 0.267 72 D C -0.285 176.144 176.300 0.214 0.000 1.194 72 D CA -0.430 53.715 54.000 0.242 0.000 0.910 72 D CB 0.979 41.956 40.800 0.295 0.000 1.090 72 D HN 0.513 nan 8.370 nan 0.000 0.511 73 N N 2.129 120.981 118.700 0.253 0.000 2.037 73 N HA -0.144 4.596 4.740 -0.001 0.000 0.196 73 N C -1.101 174.506 175.510 0.161 0.000 1.034 73 N CA 1.382 54.609 53.050 0.295 0.000 0.861 73 N CB -0.715 37.860 38.487 0.147 0.000 1.039 73 N HN 0.495 nan 8.380 nan 0.000 0.427 74 P HA -0.038 nan 4.420 nan 0.000 0.237 74 P C 0.504 177.790 177.300 -0.025 0.000 1.178 74 P CA 1.109 64.222 63.100 0.021 0.000 0.766 74 P CB 0.147 31.860 31.700 0.022 0.000 0.876 75 K N 0.040 120.417 120.400 -0.038 0.000 2.387 75 K HA 0.118 4.437 4.320 -0.001 0.000 0.203 75 K C 0.112 176.559 176.600 -0.255 0.000 1.030 75 K CA -0.153 56.082 56.287 -0.087 0.000 1.099 75 K CB -0.266 32.235 32.500 0.002 0.000 0.863 75 K HN -0.263 nan 8.250 nan 0.000 0.529 76 N N 1.136 119.578 118.700 -0.430 0.000 2.686 76 N HA -0.158 4.581 4.740 -0.001 0.000 0.249 76 N C -1.480 173.289 175.510 -1.234 0.000 1.082 76 N CA 1.505 53.929 53.050 -1.044 0.000 0.725 76 N CB -1.011 37.064 38.487 -0.687 0.000 1.009 76 N HN 0.186 nan 8.380 nan 0.000 0.545 77 T N -0.098 113.936 114.554 -0.866 0.000 2.861 77 T HA 0.601 4.950 4.350 -0.001 0.000 0.287 77 T C -0.230 174.144 174.700 -0.543 0.000 1.003 77 T CA -0.668 61.029 62.100 -0.671 0.000 0.977 77 T CB 2.297 70.836 68.868 -0.547 0.000 0.996 77 T HN 0.130 nan 8.240 nan 0.000 0.448 78 L N 2.763 123.733 121.223 -0.422 0.000 2.334 78 L HA 0.854 5.194 4.340 -0.001 0.000 0.272 78 L C -1.652 174.986 176.870 -0.387 0.000 1.020 78 L CA -0.459 54.280 54.840 -0.170 0.000 0.812 78 L CB 0.746 42.819 42.059 0.023 0.000 1.264 78 L HN 0.557 nan 8.230 nan 0.000 0.439 79 F N 3.510 123.711 119.950 0.418 0.000 2.640 79 F HA 0.658 5.185 4.527 -0.001 0.000 0.324 79 F C -0.768 175.205 175.800 0.288 0.000 1.077 79 F CA -0.870 57.323 58.000 0.322 0.000 0.965 79 F CB 1.710 40.797 39.000 0.144 0.000 1.351 79 F HN 0.212 nan 8.300 nan 0.000 0.487 80 L N 2.792 124.083 121.223 0.113 0.000 2.620 80 L HA 0.337 4.676 4.340 -0.001 0.000 0.261 80 L C -1.354 175.323 176.870 -0.321 0.000 0.978 80 L CA -0.378 54.272 54.840 -0.317 0.000 0.897 80 L CB 1.454 42.808 42.059 -1.175 0.000 1.207 80 L HN 0.750 nan 8.230 nan 0.000 0.425 81 Q N 4.079 123.754 119.800 -0.210 0.000 2.259 81 Q HA 0.776 5.115 4.340 -0.001 0.000 0.246 81 Q C -1.714 174.027 176.000 -0.431 0.000 0.920 81 Q CA 0.054 55.702 55.803 -0.258 0.000 0.895 81 Q CB 1.602 30.252 28.738 -0.147 0.000 1.220 81 Q HN 0.649 nan 8.270 nan 0.000 0.439 82 L N 2.943 124.191 121.223 0.041 0.000 2.905 82 L HA 0.408 4.747 4.340 -0.001 0.000 0.260 82 L C -1.002 175.914 176.870 0.077 0.000 0.933 82 L CA -0.524 54.359 54.840 0.071 0.000 1.034 82 L CB 1.901 43.965 42.059 0.008 0.000 1.550 82 L HN 0.569 nan 8.230 nan 0.000 0.480 83 R N 0.071 120.634 120.500 0.105 0.000 2.596 83 R HA 0.436 4.776 4.340 -0.001 0.000 0.267 83 R C 1.282 177.640 176.300 0.096 0.000 1.026 83 R CA 0.166 56.316 56.100 0.084 0.000 1.087 83 R CB 1.395 31.739 30.300 0.074 0.000 1.132 83 R HN 0.659 nan 8.270 nan 0.000 0.531 84 S N 0.118 115.867 115.700 0.081 0.000 2.419 84 S HA -0.167 4.303 4.470 -0.001 0.000 0.235 84 S C 1.004 175.664 174.600 0.100 0.000 1.019 84 S CA 1.271 59.526 58.200 0.090 0.000 0.982 84 S CB -0.232 63.013 63.200 0.075 0.000 0.789 84 S HN 0.597 nan 8.310 nan 0.000 0.490 85 E N 1.611 121.865 120.200 0.090 0.000 2.401 85 E HA -0.027 4.322 4.350 -0.001 0.000 0.199 85 E C 0.940 177.612 176.600 0.120 0.000 1.023 85 E CA 0.993 57.445 56.400 0.086 0.000 0.859 85 E CB -0.293 29.444 29.700 0.062 0.000 0.780 85 E HN 0.597 nan 8.360 nan 0.000 0.523 86 D N -0.411 120.091 120.400 0.170 0.000 2.348 86 D HA -0.019 4.621 4.640 -0.001 0.000 0.211 86 D C -0.075 176.412 176.300 0.312 0.000 0.998 86 D CA 0.445 54.616 54.000 0.285 0.000 0.873 86 D CB -0.019 40.986 40.800 0.341 0.000 0.925 86 D HN -0.035 nan 8.370 nan 0.000 0.524 87 T N 1.521 116.199 114.554 0.206 0.000 2.754 87 T HA 0.489 4.838 4.350 -0.001 0.000 0.282 87 T C 0.157 174.962 174.700 0.174 0.000 0.923 87 T CA 0.030 62.244 62.100 0.189 0.000 1.164 87 T CB 0.267 69.222 68.868 0.145 0.000 0.873 87 T HN 0.134 nan 8.240 nan 0.000 0.537 88 A N 3.953 126.906 122.820 0.222 0.000 2.511 88 A HA 0.754 5.074 4.320 -0.001 0.000 0.293 88 A C -1.290 176.362 177.584 0.113 0.000 1.098 88 A CA -1.013 51.078 52.037 0.091 0.000 0.643 88 A CB 1.104 20.056 19.000 -0.080 0.000 1.302 88 A HN 0.632 nan 8.150 nan 0.000 0.446 89 M N 1.101 120.695 119.600 -0.010 0.000 2.080 89 M HA 0.630 5.109 4.480 -0.001 0.000 0.350 89 M C -1.924 174.230 176.300 -0.244 0.000 1.173 89 M CA -0.066 55.195 55.300 -0.066 0.000 1.052 89 M CB 0.061 32.612 32.600 -0.082 0.000 1.577 89 M HN 0.481 nan 8.290 nan 0.000 0.455 90 Y N 4.832 125.020 120.300 -0.186 0.000 2.320 90 Y HA 0.492 5.041 4.550 -0.001 0.000 0.334 90 Y C -1.141 174.737 175.900 -0.038 0.000 1.055 90 Y CA 0.031 58.136 58.100 0.007 0.000 1.143 90 Y CB 0.754 39.258 38.460 0.072 0.000 1.193 90 Y HN 0.546 nan 8.280 nan 0.000 0.477 91 Y N 1.412 122.030 120.300 0.529 0.000 2.462 91 Y HA 0.562 5.112 4.550 -0.001 0.000 0.346 91 Y C 0.024 176.037 175.900 0.188 0.000 0.976 91 Y CA -1.502 56.809 58.100 0.352 0.000 1.044 91 Y CB 1.309 39.898 38.460 0.215 0.000 1.230 91 Y HN 0.708 nan 8.280 nan 0.000 0.455 92 c N 0.477 119.025 118.600 -0.086 0.000 2.349 92 c HA 1.040 5.609 4.570 -0.001 0.000 0.361 92 c C -0.040 173.957 174.090 -0.154 0.000 1.189 92 c CA -0.800 55.167 56.329 -0.602 0.000 2.155 92 c CB 0.650 42.529 42.510 -1.053 0.000 2.336 92 c HN 1.071 nan 8.230 nan 0.000 0.540 93 A N 1.241 123.964 122.820 -0.160 0.000 2.589 93 A HA 0.760 5.080 4.320 -0.001 0.000 0.296 93 A C -0.656 176.830 177.584 -0.164 0.000 1.062 93 A CA -0.656 51.328 52.037 -0.089 0.000 0.686 93 A CB 0.956 19.945 19.000 -0.020 0.000 1.282 93 A HN 1.044 nan 8.150 nan 0.000 0.404 94 R N 0.570 120.950 120.500 -0.200 0.000 2.641 94 R HA 0.350 4.690 4.340 -0.001 0.000 0.269 94 R C 1.617 177.813 176.300 -0.173 0.000 1.074 94 R CA 0.923 56.877 56.100 -0.243 0.000 1.133 94 R CB 0.624 30.619 30.300 -0.508 0.000 1.029 94 R HN 1.031 nan 8.270 nan 0.000 0.488 95 G N 1.925 110.676 108.800 -0.081 0.000 2.550 95 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.222 95 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.222 95 G C 0.635 175.624 174.900 0.148 0.000 1.113 95 G CA 1.319 46.434 45.100 0.024 0.000 0.748 95 G HN 0.866 nan 8.290 nan 0.000 0.585 96 D N -1.745 118.727 120.400 0.121 0.000 2.342 96 D HA 0.029 4.669 4.640 -0.001 0.000 0.221 96 D C 0.131 176.568 176.300 0.227 0.000 1.101 96 D CA -1.039 53.074 54.000 0.187 0.000 0.837 96 D CB -0.648 40.274 40.800 0.204 0.000 0.938 96 D HN 0.375 nan 8.370 nan 0.000 0.508 97 Y N -0.398 119.986 120.300 0.141 0.000 3.305 97 Y HA -0.298 4.252 4.550 -0.001 0.000 0.212 97 Y C -0.243 175.674 175.900 0.028 0.000 1.248 97 Y CA -0.100 58.047 58.100 0.079 0.000 1.359 97 Y CB -2.914 35.572 38.460 0.043 0.000 1.407 97 Y HN 0.245 nan 8.280 nan 0.000 0.572 98 Y N 1.222 121.504 120.300 -0.031 0.000 2.632 98 Y HA 0.393 4.943 4.550 -0.001 0.000 0.329 98 Y C 1.274 177.127 175.900 -0.079 0.000 1.174 98 Y CA -0.141 57.907 58.100 -0.087 0.000 1.469 98 Y CB 0.476 38.801 38.460 -0.225 0.000 1.242 98 Y HN 0.313 nan 8.280 nan 0.000 0.540 99 G N 3.329 111.889 108.800 -0.401 0.000 2.559 99 G HA2 0.422 4.381 3.960 -0.001 0.000 0.235 99 G HA3 0.422 4.381 3.960 -0.001 0.000 0.235 99 G C 0.070 174.917 174.900 -0.088 0.000 1.266 99 G CA 0.202 45.164 45.100 -0.230 0.000 0.847 99 G HN 1.126 nan 8.290 nan 0.000 0.583 100 G N -0.784 107.991 108.800 -0.040 0.000 2.772 100 G HA2 0.771 4.730 3.960 -0.001 0.000 0.284 100 G HA3 0.771 4.730 3.960 -0.001 0.000 0.284 100 G C -0.514 174.257 174.900 -0.215 0.000 1.217 100 G CA 0.121 45.170 45.100 -0.084 0.000 0.831 100 G HN 1.286 nan 8.290 nan 0.000 0.523 101 A N -1.251 121.323 122.820 -0.410 0.000 2.287 101 A HA 0.559 4.878 4.320 -0.001 0.000 0.273 101 A C 0.796 178.091 177.584 -0.482 0.000 1.091 101 A CA -0.353 51.189 52.037 -0.825 0.000 0.817 101 A CB 0.277 18.016 19.000 -2.101 0.000 1.069 101 A HN 0.695 nan 8.150 nan 0.000 0.492 102 Y N -0.161 119.824 120.300 -0.525 0.000 2.315 102 Y HA -0.221 4.329 4.550 -0.001 0.000 0.288 102 Y C 2.020 177.913 175.900 -0.012 0.000 1.154 102 Y CA 1.845 59.840 58.100 -0.175 0.000 1.229 102 Y CB -0.475 37.949 38.460 -0.060 0.000 0.980 102 Y HN 0.932 nan 8.280 nan 0.000 0.540 103 W N -0.664 120.731 121.300 0.158 0.000 2.523 103 W HA 0.440 5.099 4.660 -0.001 0.000 0.278 103 W C 1.023 177.577 176.519 0.058 0.000 1.236 103 W CA 1.010 58.396 57.345 0.069 0.000 1.306 103 W CB -0.738 28.755 29.460 0.055 0.000 1.101 103 W HN 0.081 nan 8.180 nan 0.000 0.577 104 G N -0.195 108.740 108.800 0.224 0.000 2.367 104 G HA2 0.306 4.266 3.960 -0.001 0.000 0.272 104 G HA3 0.306 4.266 3.960 -0.001 0.000 0.272 104 G C -1.885 173.119 174.900 0.174 0.000 1.271 104 G CA -0.896 44.341 45.100 0.227 0.000 0.893 104 G HN 0.134 nan 8.290 nan 0.000 0.485 105 Q N -0.420 119.531 119.800 0.251 0.000 2.356 105 Q HA 0.630 4.969 4.340 -0.001 0.000 0.270 105 Q C 0.177 176.403 176.000 0.377 0.000 1.058 105 Q CA 1.136 57.118 55.803 0.298 0.000 0.802 105 Q CB 1.646 30.559 28.738 0.293 0.000 1.303 105 Q HN 2.517 nan 8.270 nan 0.000 0.444 106 G N 1.102 110.088 108.800 0.311 0.000 2.795 106 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.664 106 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.664 106 G C -0.870 174.056 174.900 0.045 0.000 1.381 106 G CA -0.307 44.755 45.100 -0.063 0.000 0.853 106 G HN 0.793 nan 8.290 nan 0.000 0.545 107 T N -0.603 113.949 114.554 -0.003 0.000 2.916 107 T HA 0.572 4.921 4.350 -0.001 0.000 0.298 107 T C -0.614 174.111 174.700 0.041 0.000 1.031 107 T CA -0.170 61.965 62.100 0.058 0.000 0.993 107 T CB 1.229 70.158 68.868 0.101 0.000 1.045 107 T HN 1.688 nan 8.240 nan 0.000 0.454 108 L N 6.168 127.400 121.223 0.014 0.000 2.307 108 L HA 0.867 5.206 4.340 -0.001 0.000 0.282 108 L C -0.815 176.063 176.870 0.014 0.000 1.051 108 L CA -0.445 54.414 54.840 0.033 0.000 0.804 108 L CB 1.386 43.444 42.059 -0.002 0.000 1.197 108 L HN 0.470 nan 8.230 nan 0.000 0.431 109 V N 4.320 124.272 119.914 0.063 0.000 2.524 109 V HA 0.619 4.738 4.120 -0.001 0.000 0.297 109 V C -0.553 175.579 176.094 0.064 0.000 1.035 109 V CA 0.052 62.356 62.300 0.008 0.000 0.867 109 V CB 1.833 33.589 31.823 -0.111 0.000 1.004 109 V HN 0.934 nan 8.190 nan 0.000 0.426 110 T N 6.016 120.590 114.554 0.035 0.000 2.867 110 T HA 0.622 4.972 4.350 -0.001 0.000 0.282 110 T C -0.377 174.379 174.700 0.094 0.000 1.000 110 T CA -0.347 61.798 62.100 0.076 0.000 1.042 110 T CB 1.586 70.477 68.868 0.037 0.000 0.973 110 T HN 0.672 nan 8.240 nan 0.000 0.465 111 V N 2.856 122.845 119.914 0.124 0.000 2.304 111 V HA 0.695 4.815 4.120 -0.001 0.000 0.278 111 V C 0.161 176.341 176.094 0.142 0.000 1.018 111 V CA -0.174 62.191 62.300 0.109 0.000 0.814 111 V CB 0.683 32.562 31.823 0.093 0.000 1.021 111 V HN 0.996 nan 8.190 nan 0.000 0.440 112 S N 3.138 118.936 115.700 0.163 0.000 3.047 112 S HA 0.831 5.300 4.470 -0.001 0.000 0.308 112 S C -0.274 174.391 174.600 0.110 0.000 1.245 112 S CA 0.392 58.689 58.200 0.162 0.000 1.109 112 S CB 0.892 64.275 63.200 0.305 0.000 1.417 112 S HN 0.981 nan 8.310 nan 0.000 0.555 116 T N 2.303 117.007 114.554 0.251 0.000 2.918 116 T HA 0.488 4.837 4.350 -0.001 0.000 0.302 116 T C -0.426 174.429 174.700 0.258 0.000 1.045 116 T CA 0.301 62.604 62.100 0.339 0.000 1.114 116 T CB 0.503 69.502 68.868 0.218 0.000 0.965 116 T HN 0.549 nan 8.240 nan 0.000 0.540 117 T N 1.802 116.550 114.554 0.324 0.000 3.172 117 T HA 0.569 4.919 4.350 -0.001 0.000 0.320 117 T C -0.283 174.547 174.700 0.218 0.000 1.085 117 T CA -0.734 61.496 62.100 0.218 0.000 1.052 117 T CB 1.394 70.370 68.868 0.180 0.000 1.107 117 T HN 0.795 nan 8.240 nan 0.000 0.458 118 A N 4.940 127.855 122.820 0.157 0.000 2.407 118 A HA 0.697 5.017 4.320 -0.001 0.000 0.248 118 A C -2.118 175.481 177.584 0.026 0.000 1.082 118 A CA -1.118 50.988 52.037 0.116 0.000 0.785 118 A CB -0.186 18.868 19.000 0.090 0.000 1.020 118 A HN 0.540 nan 8.150 nan 0.000 0.489 119 P HA 0.273 nan 4.420 nan 0.000 0.276 119 P C -0.677 176.571 177.300 -0.087 0.000 1.252 119 P CA -0.325 62.753 63.100 -0.037 0.000 0.802 119 P CB 1.153 32.747 31.700 -0.177 0.000 1.035 120 S N 0.225 115.845 115.700 -0.133 0.000 2.456 120 S HA 0.340 4.809 4.470 -0.001 0.000 0.316 120 S C -0.135 174.107 174.600 -0.596 0.000 1.089 120 S CA -0.624 57.366 58.200 -0.350 0.000 1.101 120 S CB 0.775 63.802 63.200 -0.288 0.000 0.995 120 S HN 0.183 nan 8.310 nan 0.000 0.468 121 V N 4.966 124.549 119.914 -0.552 0.000 2.383 121 V HA 0.408 4.528 4.120 -0.001 0.000 0.275 121 V C -1.247 174.565 176.094 -0.469 0.000 1.036 121 V CA -0.429 61.624 62.300 -0.412 0.000 0.889 121 V CB 0.086 31.775 31.823 -0.223 0.000 0.985 121 V HN 0.763 nan 8.190 nan 0.000 0.459 122 Y N 6.285 126.596 120.300 0.018 0.000 2.376 122 Y HA 0.544 5.093 4.550 -0.001 0.000 0.340 122 Y C -2.258 173.666 175.900 0.039 0.000 0.965 122 Y CA -3.279 54.838 58.100 0.029 0.000 1.078 122 Y CB 2.077 40.558 38.460 0.034 0.000 1.193 122 Y HN 0.422 nan 8.280 nan 0.000 0.452 123 P HA 0.288 nan 4.420 nan 0.000 0.286 123 P C -1.009 176.383 177.300 0.153 0.000 1.269 123 P CA -0.207 62.989 63.100 0.160 0.000 0.787 123 P CB 1.443 33.233 31.700 0.149 0.000 0.920 124 L N 2.871 124.177 121.223 0.137 0.000 2.277 124 L HA 0.615 4.954 4.340 -0.001 0.000 0.284 124 L C 0.649 177.541 176.870 0.037 0.000 1.028 124 L CA -0.682 54.212 54.840 0.090 0.000 0.835 124 L CB 1.235 43.346 42.059 0.087 0.000 1.215 124 L HN 0.369 nan 8.230 nan 0.000 0.425 125 A N 5.099 127.948 122.820 0.048 0.000 2.311 125 A HA 0.805 5.125 4.320 -0.001 0.000 0.334 125 A C -2.150 175.450 177.584 0.027 0.000 1.139 125 A CA -1.566 50.483 52.037 0.021 0.000 0.830 125 A CB 1.196 20.318 19.000 0.202 0.000 1.234 125 A HN 0.427 nan 8.150 nan 0.000 0.483 126 P HA -0.046 nan 4.420 nan 0.000 0.201 126 P C 1.265 178.615 177.300 0.084 0.000 0.995 126 P CA 2.053 65.184 63.100 0.051 0.000 0.866 126 P CB 0.141 31.894 31.700 0.087 0.000 0.652 127 V N -3.115 116.870 119.914 0.119 0.000 0.414 127 V HA -0.356 3.763 4.120 -0.001 0.000 0.092 127 V C 1.514 177.645 176.094 0.061 0.000 2.653 127 V CA 2.507 64.860 62.300 0.088 0.000 3.769 127 V CB -1.877 29.988 31.823 0.071 0.000 1.032 127 V HN 0.495 nan 8.190 nan 0.000 1.086 128 C N -1.821 117.508 119.300 0.049 0.000 2.646 128 C HA 0.644 5.104 4.460 -0.001 0.000 0.428 128 C C 2.111 177.117 174.990 0.027 0.000 1.492 128 C CA 0.497 59.534 59.018 0.032 0.000 2.538 128 C CB -0.363 27.389 27.740 0.020 0.000 2.609 128 C HN 2.055 nan 8.230 nan 0.000 0.594 129 G N 3.909 112.720 108.800 0.018 0.000 2.121 129 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.254 129 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.254 129 G C -0.064 174.831 174.900 -0.009 0.000 0.763 129 G CA 1.263 46.361 45.100 -0.004 0.000 1.006 129 G HN 0.766 nan 8.290 nan 0.000 0.415 134 T N -0.742 113.811 114.554 -0.003 0.000 3.847 134 T HA 0.538 4.888 4.350 -0.001 0.000 0.323 134 T C 0.651 175.353 174.700 0.003 0.000 0.888 134 T CA 0.749 62.848 62.100 -0.002 0.000 1.157 134 T CB -0.081 68.785 68.868 -0.003 0.000 1.070 134 T HN 1.349 nan 8.240 nan 0.000 0.538 135 G N 0.678 109.482 108.800 0.007 0.000 2.825 135 G HA2 0.303 4.263 3.960 -0.001 0.000 0.100 135 G HA3 0.303 4.263 3.960 -0.001 0.000 0.100 135 G C -0.093 174.816 174.900 0.014 0.000 1.195 135 G CA 0.555 45.661 45.100 0.010 0.000 1.317 135 G HN 0.089 nan 8.290 nan 0.000 0.632 136 S N 1.059 116.768 115.700 0.014 0.000 2.720 136 S HA 0.332 4.801 4.470 -0.001 0.000 0.222 136 S C 0.578 175.191 174.600 0.022 0.000 0.958 136 S CA 0.690 58.902 58.200 0.020 0.000 0.943 136 S CB -0.390 62.820 63.200 0.017 0.000 0.779 136 S HN 0.874 nan 8.310 nan 0.000 0.526 137 S N 0.703 116.412 115.700 0.016 0.000 2.482 137 S HA 0.676 5.146 4.470 -0.001 0.000 0.303 137 S C -0.606 173.997 174.600 0.006 0.000 1.091 137 S CA -0.800 57.406 58.200 0.009 0.000 1.057 137 S CB 1.928 65.126 63.200 -0.003 0.000 1.031 137 S HN 0.055 nan 8.310 nan 0.000 0.485 138 V N 2.946 122.861 119.914 0.003 0.000 2.513 138 V HA 0.789 4.909 4.120 -0.001 0.000 0.299 138 V C -0.137 175.898 176.094 -0.100 0.000 1.035 138 V CA -0.199 62.092 62.300 -0.016 0.000 0.889 138 V CB 1.630 33.485 31.823 0.053 0.000 0.988 138 V HN 1.194 nan 8.190 nan 0.000 0.440 139 T N 5.487 119.968 114.554 -0.122 0.000 2.824 139 T HA 0.794 5.143 4.350 -0.001 0.000 0.280 139 T C -0.852 173.698 174.700 -0.250 0.000 0.995 139 T CA -0.656 61.340 62.100 -0.173 0.000 1.009 139 T CB 1.429 70.239 68.868 -0.096 0.000 0.955 139 T HN 0.470 nan 8.240 nan 0.000 0.452 140 L N 1.877 122.892 121.223 -0.347 0.000 2.301 140 L HA 0.948 5.288 4.340 -0.001 0.000 0.264 140 L C 0.689 177.450 176.870 -0.181 0.000 1.016 140 L CA -0.460 54.167 54.840 -0.356 0.000 0.821 140 L CB 1.958 43.680 42.059 -0.563 0.000 1.346 140 L HN 1.116 nan 8.230 nan 0.000 0.429 141 G N -1.320 107.495 108.800 0.026 0.000 2.798 141 G HA2 0.638 4.598 3.960 -0.001 0.000 0.286 141 G HA3 0.638 4.598 3.960 -0.001 0.000 0.286 141 G C -1.976 173.168 174.900 0.406 0.000 1.389 141 G CA -0.549 44.692 45.100 0.236 0.000 0.894 141 G HN 0.698 nan 8.290 nan 0.000 0.488 142 c N -0.011 118.816 118.600 0.378 0.000 2.701 142 c HA 0.727 5.296 4.570 -0.001 0.000 0.336 142 c C -1.426 172.760 174.090 0.160 0.000 1.123 142 c CA -0.697 55.754 56.329 0.203 0.000 1.326 142 c CB 0.491 42.994 42.510 -0.012 0.000 1.833 142 c HN 0.839 nan 8.230 nan 0.000 0.473 143 L N 6.448 127.752 121.223 0.135 0.000 2.325 143 L HA 0.785 5.124 4.340 -0.001 0.000 0.281 143 L C -0.845 176.074 176.870 0.083 0.000 1.004 143 L CA -0.052 54.875 54.840 0.146 0.000 0.823 143 L CB 1.798 43.978 42.059 0.203 0.000 1.236 143 L HN 0.524 nan 8.230 nan 0.000 0.415 144 V N 5.917 125.884 119.914 0.090 0.000 2.275 144 V HA 0.445 4.565 4.120 -0.001 0.000 0.272 144 V C -0.171 176.036 176.094 0.188 0.000 1.028 144 V CA -0.619 61.718 62.300 0.062 0.000 0.810 144 V CB 0.651 32.499 31.823 0.043 0.000 1.043 144 V HN 0.823 nan 8.190 nan 0.000 0.453 145 K N 2.306 122.785 120.400 0.133 0.000 2.328 145 K HA 0.828 5.148 4.320 -0.001 0.000 0.246 145 K C 0.453 177.138 176.600 0.141 0.000 0.955 145 K CA -0.295 56.089 56.287 0.162 0.000 0.817 145 K CB 2.140 34.741 32.500 0.168 0.000 1.208 145 K HN 0.826 nan 8.250 nan 0.000 0.432 146 G N 1.619 110.471 108.800 0.086 0.000 2.289 146 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.280 146 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.280 146 G C -0.728 174.241 174.900 0.116 0.000 1.089 146 G CA 0.762 45.900 45.100 0.062 0.000 0.939 146 G HN 0.773 nan 8.290 nan 0.000 0.499 147 Y N -2.136 118.190 120.300 0.043 0.000 2.587 147 Y HA 0.898 5.447 4.550 -0.001 0.000 0.337 147 Y C -0.510 175.520 175.900 0.216 0.000 1.065 147 Y CA -3.208 54.877 58.100 -0.025 0.000 1.126 147 Y CB 1.559 39.813 38.460 -0.342 0.000 1.279 147 Y HN 0.486 nan 8.280 nan 0.000 0.489 148 F N 2.758 122.884 119.950 0.293 0.000 2.652 148 F HA 0.561 5.088 4.527 -0.001 0.000 0.320 148 F C -3.086 172.977 175.800 0.438 0.000 1.115 148 F CA -1.796 56.427 58.000 0.372 0.000 1.053 148 F CB 2.259 41.383 39.000 0.207 0.000 1.297 148 F HN 0.466 nan 8.300 nan 0.000 0.471 149 P HA 0.276 nan 4.420 nan 0.000 0.304 149 P C -1.046 176.200 177.300 -0.092 0.000 1.310 149 P CA -0.324 62.321 63.100 -0.758 0.000 0.796 149 P CB 1.491 32.711 31.700 -0.800 0.000 1.297 150 E N 0.221 120.232 120.200 -0.315 0.000 2.374 150 E HA 0.273 4.623 4.350 -0.001 0.000 0.260 150 E C -1.743 174.775 176.600 -0.138 0.000 1.101 150 E CA -1.179 55.087 56.400 -0.225 0.000 0.907 150 E CB 0.190 29.619 29.700 -0.453 0.000 1.014 150 E HN 0.420 nan 8.360 nan 0.000 0.427 151 P HA 0.364 nan 4.420 nan 0.000 0.289 151 P C -0.871 176.371 177.300 -0.098 0.000 1.300 151 P CA -0.553 62.485 63.100 -0.102 0.000 0.828 151 P CB 1.319 32.962 31.700 -0.095 0.000 1.235 152 V N -0.533 119.277 119.914 -0.172 0.000 2.789 152 V HA 0.388 4.508 4.120 -0.001 0.000 0.311 152 V C -0.240 175.760 176.094 -0.157 0.000 1.073 152 V CA -0.317 61.840 62.300 -0.239 0.000 0.921 152 V CB 2.321 33.825 31.823 -0.533 0.000 1.009 152 V HN 0.587 nan 8.190 nan 0.000 0.426 153 T N 5.771 120.240 114.554 -0.141 0.000 2.797 153 T HA 0.707 5.057 4.350 -0.001 0.000 0.279 153 T C -0.532 174.093 174.700 -0.126 0.000 0.991 153 T CA -0.131 61.905 62.100 -0.106 0.000 0.979 153 T CB 1.258 70.070 68.868 -0.093 0.000 0.943 153 T HN 0.514 nan 8.240 nan 0.000 0.444 163 S N -0.219 115.499 115.700 0.031 0.000 3.477 163 S HA -0.195 4.274 4.470 -0.001 0.000 0.357 163 S C 1.358 175.964 174.600 0.009 0.000 1.083 163 S CA 1.968 60.172 58.200 0.007 0.000 1.042 163 S CB -1.199 62.007 63.200 0.010 0.000 0.911 163 S HN 1.125 nan 8.310 nan 0.000 0.490 164 G N -0.989 107.829 108.800 0.030 0.000 2.213 164 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.236 164 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.236 164 G C 0.851 175.770 174.900 0.030 0.000 0.991 164 G CA 0.613 45.726 45.100 0.021 0.000 0.629 164 G HN 0.870 nan 8.290 nan 0.000 0.517 165 S N -0.617 115.109 115.700 0.043 0.000 2.419 165 S HA 0.102 4.571 4.470 -0.001 0.000 0.233 165 S C 0.831 175.459 174.600 0.046 0.000 1.016 165 S CA 1.144 59.367 58.200 0.038 0.000 0.974 165 S CB 0.078 63.304 63.200 0.044 0.000 0.786 165 S HN 0.596 nan 8.310 nan 0.000 0.492 166 L N 2.375 123.646 121.223 0.081 0.000 2.272 166 L HA 0.415 4.754 4.340 -0.001 0.000 0.284 166 L C 0.646 177.556 176.870 0.067 0.000 1.045 166 L CA -0.147 54.735 54.840 0.070 0.000 0.842 166 L CB 0.650 42.776 42.059 0.112 0.000 1.224 166 L HN 0.086 nan 8.230 nan 0.000 0.430 167 S N 0.538 116.244 115.700 0.010 0.000 2.628 167 S HA 0.216 4.686 4.470 -0.001 0.000 0.246 167 S C 0.737 175.301 174.600 -0.058 0.000 1.062 167 S CA -0.096 58.100 58.200 -0.007 0.000 1.028 167 S CB 0.079 63.272 63.200 -0.012 0.000 0.985 167 S HN 0.500 nan 8.310 nan 0.000 0.551 168 S N 1.199 116.858 115.700 -0.069 0.000 2.537 168 S HA 0.624 5.093 4.470 -0.001 0.000 0.275 168 S C 0.676 175.194 174.600 -0.136 0.000 1.272 168 S CA 0.614 58.759 58.200 -0.092 0.000 1.050 168 S CB 0.160 63.322 63.200 -0.064 0.000 0.961 168 S HN 1.528 nan 8.310 nan 0.000 0.496 172 H N 3.803 122.791 119.070 -0.137 0.000 2.609 172 H HA 0.556 5.112 4.556 -0.001 0.000 0.344 172 H C -0.913 174.227 175.328 -0.313 0.000 1.040 172 H CA -0.415 55.434 56.048 -0.331 0.000 1.216 172 H CB 2.300 31.709 29.762 -0.588 0.000 1.529 172 H HN 0.667 nan 8.280 nan 0.000 0.519 173 T N 4.882 119.334 114.554 -0.171 0.000 2.842 173 T HA 0.257 4.606 4.350 -0.001 0.000 0.308 173 T C 0.026 174.674 174.700 -0.086 0.000 1.041 173 T CA -0.622 61.476 62.100 -0.004 0.000 0.964 173 T CB -0.156 68.751 68.868 0.066 0.000 0.972 173 T HN 0.203 nan 8.240 nan 0.000 0.460 174 F N 4.741 124.770 119.950 0.132 0.000 2.443 174 F HA 0.330 4.856 4.527 -0.001 0.000 0.353 174 F C -1.434 174.425 175.800 0.098 0.000 1.101 174 F CA -2.505 55.558 58.000 0.105 0.000 1.226 174 F CB -0.045 39.008 39.000 0.089 0.000 1.140 174 F HN 0.305 nan 8.300 nan 0.000 0.557 175 P HA 0.031 nan 4.420 nan 0.000 0.265 175 P C -0.634 176.779 177.300 0.189 0.000 1.187 175 P CA -0.207 62.997 63.100 0.173 0.000 0.766 175 P CB 0.414 32.199 31.700 0.141 0.000 0.820 176 A N 3.319 126.239 122.820 0.167 0.000 2.511 176 A HA 0.279 4.599 4.320 -0.001 0.000 0.242 176 A C 0.098 177.824 177.584 0.237 0.000 1.069 176 A CA -0.098 52.057 52.037 0.195 0.000 0.763 176 A CB -0.139 18.936 19.000 0.126 0.000 1.001 176 A HN 0.380 nan 8.150 nan 0.000 0.498 177 V N 4.142 124.184 119.914 0.213 0.000 2.384 177 V HA 0.290 4.409 4.120 -0.001 0.000 0.287 177 V C -0.131 176.006 176.094 0.071 0.000 1.020 177 V CA -0.506 61.884 62.300 0.150 0.000 0.850 177 V CB 1.253 33.122 31.823 0.077 0.000 0.987 177 V HN 0.813 nan 8.190 nan 0.000 0.436 178 L N 4.859 126.057 121.223 -0.043 0.000 2.313 178 L HA 0.464 4.803 4.340 -0.001 0.000 0.282 178 L C -0.061 176.692 176.870 -0.195 0.000 1.092 178 L CA 0.745 55.359 54.840 -0.377 0.000 0.831 178 L CB 0.914 42.648 42.059 -0.543 0.000 1.159 178 L HN 0.813 nan 8.230 nan 0.000 0.442 179 Q N 3.907 123.593 119.800 -0.191 0.000 2.321 179 Q HA 0.619 4.959 4.340 -0.001 0.000 0.270 179 Q C -0.732 175.191 176.000 -0.127 0.000 1.032 179 Q CA -0.379 55.355 55.803 -0.115 0.000 0.784 179 Q CB 1.320 30.014 28.738 -0.074 0.000 1.264 179 Q HN 0.963 nan 8.270 nan 0.000 0.448 184 L N 0.190 121.296 121.223 -0.196 0.000 2.466 184 L HA 0.505 4.845 4.340 -0.001 0.000 0.258 184 L C -1.082 175.592 176.870 -0.327 0.000 0.973 184 L CA -0.843 53.917 54.840 -0.133 0.000 0.826 184 L CB 2.066 44.082 42.059 -0.072 0.000 1.372 184 L HN -0.146 nan 8.230 nan 0.000 0.409 185 Y N -0.326 119.723 120.300 -0.419 0.000 2.496 185 Y HA 0.720 5.269 4.550 -0.001 0.000 0.331 185 Y C 0.128 175.638 175.900 -0.650 0.000 1.140 185 Y CA -0.529 57.182 58.100 -0.648 0.000 1.166 185 Y CB 2.376 40.143 38.460 -1.155 0.000 1.249 185 Y HN 0.362 nan 8.280 nan 0.000 0.479 186 T N 3.527 118.011 114.554 -0.117 0.000 2.916 186 T HA 0.624 4.973 4.350 -0.001 0.000 0.298 186 T C -1.608 173.187 174.700 0.158 0.000 1.031 186 T CA -0.672 61.454 62.100 0.044 0.000 0.993 186 T CB 1.360 70.255 68.868 0.046 0.000 1.045 186 T HN 0.572 nan 8.240 nan 0.000 0.454 187 L N 2.198 123.572 121.223 0.253 0.000 2.424 187 L HA 0.894 5.234 4.340 -0.001 0.000 0.258 187 L C -1.136 175.861 176.870 0.211 0.000 0.995 187 L CA -0.394 54.597 54.840 0.251 0.000 0.821 187 L CB 2.077 44.318 42.059 0.304 0.000 1.383 187 L HN 0.836 nan 8.230 nan 0.000 0.410 188 S N 1.387 117.234 115.700 0.245 0.000 2.579 188 S HA 0.794 5.263 4.470 -0.001 0.000 0.272 188 S C -1.061 173.791 174.600 0.419 0.000 1.141 188 S CA -0.686 57.669 58.200 0.258 0.000 0.843 188 S CB 1.728 65.029 63.200 0.170 0.000 1.122 188 S HN 0.751 nan 8.310 nan 0.000 0.468 189 S N 0.778 116.731 115.700 0.423 0.000 2.541 189 S HA 0.805 5.274 4.470 -0.001 0.000 0.280 189 S C -0.795 174.142 174.600 0.562 0.000 1.112 189 S CA -0.324 58.187 58.200 0.517 0.000 0.925 189 S CB 1.407 64.911 63.200 0.506 0.000 1.067 189 S HN 1.485 nan 8.310 nan 0.000 0.479 190 S N 2.459 118.413 115.700 0.424 0.000 2.568 190 S HA 0.851 5.321 4.470 -0.001 0.000 0.302 190 S C -0.932 173.583 174.600 -0.142 0.000 1.082 190 S CA -0.709 57.601 58.200 0.182 0.000 1.009 190 S CB 1.565 64.922 63.200 0.261 0.000 1.069 190 S HN 1.136 nan 8.310 nan 0.000 0.500 191 V N 2.033 121.659 119.914 -0.481 0.000 2.686 191 V HA 0.665 4.784 4.120 -0.001 0.000 0.306 191 V C -1.018 174.837 176.094 -0.398 0.000 1.065 191 V CA -0.219 61.693 62.300 -0.647 0.000 0.894 191 V CB 2.143 33.177 31.823 -1.316 0.000 1.004 191 V HN 1.127 nan 8.190 nan 0.000 0.424 192 T N 6.755 121.161 114.554 -0.246 0.000 2.770 192 T HA 0.606 4.956 4.350 -0.001 0.000 0.297 192 T C -0.116 174.499 174.700 -0.142 0.000 0.997 192 T CA -0.203 61.803 62.100 -0.156 0.000 0.949 192 T CB 1.065 69.894 68.868 -0.065 0.000 0.941 192 T HN 1.014 nan 8.240 nan 0.000 0.457 193 V N 0.809 120.647 119.914 -0.126 0.000 3.234 193 V HA 0.887 5.007 4.120 -0.001 0.000 0.317 193 V C 0.432 176.514 176.094 -0.019 0.000 1.147 193 V CA -1.184 61.074 62.300 -0.069 0.000 1.037 193 V CB 1.265 33.057 31.823 -0.052 0.000 1.148 193 V HN 0.836 nan 8.190 nan 0.000 0.455 194 T N -1.046 113.515 114.554 0.012 0.000 2.909 194 T HA 0.300 4.649 4.350 -0.001 0.000 0.289 194 T C 1.269 176.005 174.700 0.060 0.000 1.005 194 T CA 0.255 62.371 62.100 0.027 0.000 1.084 194 T CB 1.035 69.918 68.868 0.025 0.000 0.975 194 T HN 1.467 nan 8.240 nan 0.000 0.509 195 S N 2.014 117.749 115.700 0.059 0.000 2.420 195 S HA -0.083 4.387 4.470 -0.001 0.000 0.237 195 S C 1.145 175.796 174.600 0.085 0.000 1.023 195 S CA 0.528 58.778 58.200 0.083 0.000 0.991 195 S CB -0.819 62.417 63.200 0.059 0.000 0.792 195 S HN 0.760 nan 8.310 nan 0.000 0.488 199 W N 4.533 125.834 121.300 0.001 0.000 2.438 199 W HA 0.616 5.275 4.660 -0.001 0.000 0.324 199 W C -2.920 173.604 176.519 0.010 0.000 1.119 199 W CA -1.809 55.541 57.345 0.009 0.000 1.221 199 W CB 0.761 30.224 29.460 0.005 0.000 1.253 199 W HN 0.037 nan 8.180 nan 0.000 0.555 203 Q N 3.585 123.413 119.800 0.047 0.000 2.286 203 Q HA 0.437 4.777 4.340 -0.001 0.000 0.267 203 Q C -0.402 175.683 176.000 0.142 0.000 1.028 203 Q CA -0.042 55.811 55.803 0.083 0.000 0.901 203 Q CB 0.517 29.311 28.738 0.094 0.000 1.183 203 Q HN 0.543 nan 8.270 nan 0.000 0.392 204 S N 3.078 118.851 115.700 0.121 0.000 2.515 204 S HA 0.273 4.743 4.470 -0.001 0.000 0.285 204 S C 0.045 174.779 174.600 0.222 0.000 1.265 204 S CA -0.421 57.880 58.200 0.168 0.000 1.079 204 S CB 0.086 63.354 63.200 0.114 0.000 0.877 204 S HN 0.476 nan 8.310 nan 0.000 0.493 205 I N 3.280 124.047 120.570 0.327 0.000 2.354 205 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 205 I C 0.361 176.665 176.117 0.311 0.000 0.989 205 I CA -0.320 61.162 61.300 0.304 0.000 1.188 205 I CB 1.780 39.931 38.000 0.251 0.000 1.342 205 I HN 0.606 nan 8.210 nan 0.000 0.457 209 N N 3.690 122.154 118.700 -0.393 0.000 2.476 209 N HA 0.654 5.394 4.740 -0.001 0.000 0.257 209 N C -0.889 174.476 175.510 -0.242 0.000 0.970 209 N CA -0.473 52.437 53.050 -0.234 0.000 0.938 209 N CB 1.974 40.366 38.487 -0.158 0.000 1.144 209 N HN 0.528 nan 8.380 nan 0.000 0.500 210 V N 1.017 120.810 119.914 -0.200 0.000 2.555 210 V HA 0.880 5.000 4.120 -0.001 0.000 0.302 210 V C -0.415 175.593 176.094 -0.143 0.000 1.038 210 V CA -0.805 61.383 62.300 -0.187 0.000 0.887 210 V CB 1.554 33.258 31.823 -0.199 0.000 0.991 210 V HN 0.750 nan 8.190 nan 0.000 0.434 211 A N 2.712 125.450 122.820 -0.136 0.000 2.359 211 A HA 0.639 4.958 4.320 -0.001 0.000 0.303 211 A C -0.829 176.698 177.584 -0.094 0.000 1.066 211 A CA -0.481 51.492 52.037 -0.107 0.000 0.730 211 A CB 0.923 19.860 19.000 -0.106 0.000 1.211 211 A HN 0.994 nan 8.150 nan 0.000 0.439 212 H N 4.815 123.768 119.070 -0.196 0.000 2.632 212 H HA 0.279 4.834 4.556 -0.001 0.000 0.258 212 H C -2.179 173.054 175.328 -0.158 0.000 1.278 212 H CA -2.023 53.892 56.048 -0.222 0.000 1.352 212 H CB 1.213 30.837 29.762 -0.230 0.000 1.418 212 H HN 0.376 nan 8.280 nan 0.000 0.513 213 P HA -0.220 nan 4.420 nan 0.000 0.216 213 P C 1.410 178.479 177.300 -0.385 0.000 1.157 213 P CA 2.077 64.995 63.100 -0.303 0.000 0.880 213 P CB 0.116 31.655 31.700 -0.268 0.000 0.791 214 A N -0.696 121.769 122.820 -0.591 0.000 2.245 214 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 214 A C 1.682 179.057 177.584 -0.349 0.000 1.171 214 A CA 2.051 53.804 52.037 -0.474 0.000 0.688 214 A CB -1.130 17.590 19.000 -0.468 0.000 0.781 214 A HN 0.383 nan 8.150 nan 0.000 0.479 215 S N -3.458 112.023 115.700 -0.365 0.000 3.009 215 S HA 0.325 4.795 4.470 -0.001 0.000 0.254 215 S C 0.428 174.984 174.600 -0.073 0.000 1.004 215 S CA 0.630 58.764 58.200 -0.110 0.000 1.119 215 S CB -0.338 62.907 63.200 0.076 0.000 1.075 215 S HN 0.768 nan 8.310 nan 0.000 0.618 216 S N 1.115 116.745 115.700 -0.118 0.000 3.473 216 S HA -0.153 4.317 4.470 -0.001 0.000 0.339 216 S C 0.311 174.879 174.600 -0.053 0.000 1.148 216 S CA 1.218 59.369 58.200 -0.082 0.000 0.969 216 S CB -2.362 60.803 63.200 -0.060 0.000 0.936 216 S HN 0.819 nan 8.310 nan 0.000 0.530 217 T N 2.204 116.734 114.554 -0.040 0.000 2.856 217 T HA 0.552 4.901 4.350 -0.001 0.000 0.292 217 T C 0.010 174.685 174.700 -0.042 0.000 0.980 217 T CA -0.378 61.712 62.100 -0.017 0.000 1.091 217 T CB 1.222 70.109 68.868 0.033 0.000 0.936 217 T HN 0.071 nan 8.240 nan 0.000 0.503 218 K N 2.762 123.133 120.400 -0.048 0.000 2.656 218 K HA 0.457 4.776 4.320 -0.001 0.000 0.253 218 K C -1.527 175.037 176.600 -0.061 0.000 1.002 218 K CA -0.735 55.516 56.287 -0.061 0.000 0.880 218 K CB 1.294 33.760 32.500 -0.056 0.000 1.232 218 K HN 0.558 nan 8.250 nan 0.000 0.456 219 V N 0.759 120.625 119.914 -0.079 0.000 2.709 219 V HA 0.728 4.847 4.120 -0.001 0.000 0.308 219 V C -1.291 174.749 176.094 -0.090 0.000 1.062 219 V CA -0.629 61.625 62.300 -0.077 0.000 0.901 219 V CB 2.147 33.919 31.823 -0.085 0.000 1.003 219 V HN 0.574 nan 8.190 nan 0.000 0.425 220 D N 3.454 123.814 120.400 -0.066 0.000 2.408 220 D HA 0.569 5.209 4.640 -0.001 0.000 0.243 220 D C -0.803 175.471 176.300 -0.044 0.000 1.075 220 D CA -0.166 53.794 54.000 -0.066 0.000 0.832 220 D CB 2.042 42.818 40.800 -0.040 0.000 1.162 220 D HN 0.636 nan 8.370 nan 0.000 0.515 221 K N 1.416 121.783 120.400 -0.055 0.000 2.394 221 K HA 0.232 4.551 4.320 -0.001 0.000 0.260 221 K C -0.496 176.126 176.600 0.037 0.000 0.967 221 K CA -0.670 55.611 56.287 -0.011 0.000 0.855 221 K CB 1.378 33.861 32.500 -0.027 0.000 1.101 221 K HN 0.097 nan 8.250 nan 0.000 0.433 222 K N 5.127 125.575 120.400 0.081 0.000 2.297 222 K HA 0.222 4.541 4.320 -0.001 0.000 0.286 222 K C -0.338 176.383 176.600 0.201 0.000 1.053 222 K CA -0.560 55.813 56.287 0.142 0.000 0.940 222 K CB 0.525 33.102 32.500 0.128 0.000 1.019 222 K HN 0.475 nan 8.250 nan 0.000 0.475 223 I N 4.662 125.402 120.570 0.284 0.000 2.363 223 I HA 0.122 4.291 4.170 -0.001 0.000 0.292 223 I C 0.218 176.695 176.117 0.600 0.000 1.075 223 I CA 0.205 61.710 61.300 0.342 0.000 1.333 223 I CB 0.337 38.454 38.000 0.195 0.000 1.415 223 I HN 0.675 nan 8.210 nan 0.000 0.502 224 E N 7.357 127.840 120.200 0.471 0.000 2.221 224 E HA 0.463 4.813 4.350 -0.001 0.000 0.268 224 E C -2.377 174.480 176.600 0.429 0.000 0.933 224 E CA -1.896 54.730 56.400 0.376 0.000 0.809 224 E CB 1.267 31.069 29.700 0.169 0.000 1.190 224 E HN 0.322 nan 8.360 nan 0.000 0.406 225 P HA -0.007 nan 4.420 nan 0.000 0.264 225 P C -0.276 177.110 177.300 0.144 0.000 1.183 225 P CA 0.560 63.704 63.100 0.073 0.000 0.763 225 P CB 0.565 32.131 31.700 -0.223 0.000 0.807 226 R N 0.344 120.958 120.500 0.191 0.000 4.308 226 R HA 0.222 4.562 4.340 -0.001 0.000 0.131 226 R C -0.362 176.031 176.300 0.154 0.000 0.678 226 R CA 0.125 56.303 56.100 0.131 0.000 0.579 226 R CB -1.278 29.078 30.300 0.093 0.000 1.461 226 R HN 0.673 nan 8.270 nan 0.000 0.480 227 G N 0.000 108.866 108.800 0.110 0.000 5.446 227 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 227 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 227 G CA 0.000 45.154 45.100 0.090 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925