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 3gtm_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 N N 0.630 119.347 118.700 0.028 0.000 3.322 3 N HA 0.466 5.207 4.740 0.000 0.000 0.233 3 N C -1.015 174.523 175.510 0.046 0.000 1.399 3 N CA -0.452 52.621 53.050 0.039 0.000 0.894 3 N CB 2.285 40.802 38.487 0.050 0.000 1.440 3 N HN 0.639 nan 8.380 nan 0.000 0.503 4 T N 0.732 115.319 114.554 0.055 0.000 2.810 4 T HA 0.511 4.861 4.350 0.000 0.000 0.277 4 T C 1.206 175.962 174.700 0.094 0.000 0.973 4 T CA -0.127 62.014 62.100 0.070 0.000 0.949 4 T CB 1.393 70.301 68.868 0.067 0.000 1.075 4 T HN 0.409 nan 8.240 nan 0.000 0.537 5 L N -1.664 119.633 121.223 0.125 0.000 3.099 5 L HA 0.554 4.894 4.340 0.000 0.000 0.165 5 L C -0.492 176.519 176.870 0.235 0.000 1.151 5 L CA -0.198 54.743 54.840 0.168 0.000 0.878 5 L CB 0.563 42.727 42.059 0.174 0.000 1.615 5 L HN 0.550 nan 8.230 nan 0.000 0.545 6 F N -0.043 119.947 119.950 0.067 0.000 2.541 6 F HA 0.553 5.081 4.527 0.000 0.000 0.331 6 F C -1.221 174.633 175.800 0.089 0.000 1.057 6 F CA -0.480 57.575 58.000 0.092 0.000 0.975 6 F CB 1.656 40.698 39.000 0.071 0.000 1.246 6 F HN -0.105 nan 8.300 nan 0.000 0.484 7 D N 2.628 122.495 120.400 -0.887 0.000 2.591 7 D HA 0.269 4.909 4.640 0.000 0.000 0.222 7 D C -2.067 173.833 176.300 -0.668 0.000 1.360 7 D CA -0.069 53.647 54.000 -0.473 0.000 0.967 7 D CB 1.038 41.695 40.800 -0.238 0.000 1.456 7 D HN 0.540 nan 8.370 nan 0.000 0.588 8 D N 1.807 122.018 120.400 -0.314 0.000 2.694 8 D HA 0.444 5.084 4.640 0.000 0.000 0.260 8 D C -1.103 175.022 176.300 -0.291 0.000 1.250 8 D CA -0.316 53.488 54.000 -0.326 0.000 0.763 8 D CB 1.808 42.389 40.800 -0.365 0.000 1.311 8 D HN 0.290 nan 8.370 nan 0.000 0.420 9 I N 2.002 122.304 120.570 -0.447 0.000 2.436 9 I HA 0.415 4.585 4.170 0.000 0.000 0.289 9 I C -0.781 175.068 176.117 -0.447 0.000 1.010 9 I CA -0.622 60.504 61.300 -0.290 0.000 1.098 9 I CB 1.054 38.985 38.000 -0.115 0.000 1.266 9 I HN 0.144 nan 8.210 nan 0.000 0.434 10 F N 4.035 124.033 119.950 0.080 0.000 2.492 10 F HA 0.479 5.006 4.527 0.000 0.000 0.327 10 F C 0.241 176.069 175.800 0.047 0.000 1.079 10 F CA -0.703 57.335 58.000 0.063 0.000 0.967 10 F CB 1.267 40.303 39.000 0.060 0.000 1.169 10 F HN 0.336 nan 8.300 nan 0.000 0.472 11 Q N 1.599 121.524 119.800 0.209 0.000 2.290 11 Q HA 0.444 4.784 4.340 0.000 0.000 0.259 11 Q C -1.082 174.986 176.000 0.113 0.000 0.941 11 Q CA -0.738 55.143 55.803 0.129 0.000 0.912 11 Q CB 1.860 30.646 28.738 0.081 0.000 1.244 11 Q HN 0.586 nan 8.270 nan 0.000 0.441 12 V N 3.959 123.921 119.914 0.081 0.000 2.450 12 V HA -0.076 4.044 4.120 0.000 0.000 0.281 12 V C 1.250 177.361 176.094 0.029 0.000 1.019 12 V CA 0.896 63.221 62.300 0.042 0.000 1.062 12 V CB 0.578 32.410 31.823 0.016 0.000 0.979 12 V HN 0.972 nan 8.190 nan 0.000 0.477 13 S N 3.128 118.842 115.700 0.023 0.000 2.404 13 S HA 0.155 4.625 4.470 0.000 0.000 0.223 13 S C 0.547 175.151 174.600 0.006 0.000 1.040 13 S CA 0.034 58.245 58.200 0.018 0.000 0.957 13 S CB 0.419 63.632 63.200 0.022 0.000 0.826 13 S HN 0.755 nan 8.310 nan 0.000 0.491 14 E N 0.398 120.596 120.200 -0.003 0.000 2.347 14 E HA 0.482 4.832 4.350 0.000 0.000 0.285 14 E C -1.992 174.599 176.600 -0.015 0.000 0.925 14 E CA -0.502 55.894 56.400 -0.007 0.000 0.779 14 E CB 2.465 32.163 29.700 -0.003 0.000 1.233 14 E HN 0.156 nan 8.360 nan 0.000 0.414 15 V N 2.590 122.494 119.914 -0.018 0.000 2.630 15 V HA 0.445 4.565 4.120 0.000 0.000 0.305 15 V C -0.454 175.635 176.094 -0.008 0.000 1.046 15 V CA -0.655 61.631 62.300 -0.023 0.000 0.934 15 V CB 1.777 33.578 31.823 -0.037 0.000 1.003 15 V HN 0.703 nan 8.190 nan 0.000 0.451 16 D N 3.904 124.304 120.400 0.001 0.000 2.476 16 D HA 0.464 5.105 4.640 0.000 0.000 0.251 16 D C -2.803 173.525 176.300 0.045 0.000 1.291 16 D CA -1.669 52.343 54.000 0.020 0.000 0.939 16 D CB 2.540 43.356 40.800 0.026 0.000 1.221 16 D HN 0.256 nan 8.370 nan 0.000 0.567 17 P HA 0.282 nan 4.420 nan 0.000 0.214 17 P C 0.482 177.822 177.300 0.067 0.000 1.826 17 P CA -0.455 62.688 63.100 0.072 0.000 0.977 17 P CB 0.625 32.349 31.700 0.039 0.000 1.930 18 G N 2.360 111.222 108.800 0.102 0.000 2.789 18 G HA2 -0.054 3.906 3.960 0.000 0.000 0.281 18 G HA3 -0.054 3.906 3.960 0.000 0.000 0.281 18 G C 0.688 175.460 174.900 -0.213 0.000 0.708 18 G CA -0.275 44.831 45.100 0.010 0.000 2.067 18 G HN 0.213 nan 8.290 nan 0.000 0.554 19 R N -0.991 119.386 120.500 -0.204 0.000 3.878 19 R HA -0.178 4.162 4.340 0.000 0.000 0.330 19 R C -0.868 175.155 176.300 -0.462 0.000 1.186 19 R CA 0.941 56.847 56.100 -0.323 0.000 0.885 19 R CB -2.356 27.714 30.300 -0.383 0.000 1.377 19 R HN 0.680 nan 8.270 nan 0.000 0.523 20 Y N -0.889 119.410 120.300 -0.001 0.000 2.446 20 Y HA 0.360 4.910 4.550 0.000 0.000 0.345 20 Y C 1.338 177.239 175.900 0.001 0.000 0.984 20 Y CA -1.023 57.078 58.100 0.001 0.000 1.058 20 Y CB 1.263 39.726 38.460 0.004 0.000 1.220 20 Y HN -0.192 nan 8.280 nan 0.000 0.455 21 N N 0.987 119.789 118.700 0.170 0.000 2.236 21 N HA 0.112 4.852 4.740 0.000 0.000 0.196 21 N C 0.305 175.863 175.510 0.080 0.000 1.114 21 N CA 0.349 53.454 53.050 0.092 0.000 0.859 21 N CB 0.481 39.005 38.487 0.062 0.000 0.982 21 N HN 0.644 nan 8.380 nan 0.000 0.493 22 K N -0.833 119.623 120.400 0.094 0.000 2.585 22 K HA 0.268 4.589 4.320 0.000 0.000 0.210 22 K C -0.440 176.183 176.600 0.039 0.000 1.504 22 K CA 0.190 56.510 56.287 0.056 0.000 1.029 22 K CB 1.838 34.363 32.500 0.042 0.000 1.332 22 K HN -0.190 nan 8.250 nan 0.000 0.569 23 V N 1.748 121.678 119.914 0.026 0.000 2.448 23 V HA 0.297 4.417 4.120 0.000 0.000 0.295 23 V C -0.688 175.414 176.094 0.013 0.000 1.025 23 V CA -0.816 61.463 62.300 -0.035 0.000 0.859 23 V CB 1.536 33.240 31.823 -0.200 0.000 0.988 23 V HN 0.207 nan 8.190 nan 0.000 0.431 24 C N 4.725 124.028 119.300 0.004 0.000 2.455 24 C HA 0.591 5.051 4.460 0.000 0.000 0.320 24 C C 0.344 175.331 174.990 -0.006 0.000 1.226 24 C CA -1.035 57.995 59.018 0.020 0.000 1.569 24 C CB 1.322 29.061 27.740 -0.002 0.000 2.200 24 C HN 0.953 nan 8.230 nan 0.000 0.491 25 R N 2.510 123.020 120.500 0.016 0.000 2.298 25 R HA 0.654 4.995 4.340 0.000 0.000 0.310 25 R C -1.024 175.265 176.300 -0.018 0.000 1.068 25 R CA -0.058 56.042 56.100 0.001 0.000 0.957 25 R CB 0.334 30.649 30.300 0.025 0.000 1.003 25 R HN 0.848 nan 8.270 nan 0.000 0.454 26 I N 3.461 124.005 120.570 -0.044 0.000 2.433 26 I HA 0.285 4.455 4.170 0.000 0.000 0.292 26 I C -0.853 175.224 176.117 -0.067 0.000 1.001 26 I CA -0.583 60.683 61.300 -0.058 0.000 1.119 26 I CB 1.707 39.657 38.000 -0.084 0.000 1.289 26 I HN 0.733 nan 8.210 nan 0.000 0.438 27 E N 5.778 125.946 120.200 -0.053 0.000 2.212 27 E HA 0.835 5.186 4.350 0.000 0.000 0.268 27 E C -1.244 175.329 176.600 -0.045 0.000 0.902 27 E CA -0.824 55.541 56.400 -0.058 0.000 0.779 27 E CB 2.283 31.963 29.700 -0.033 0.000 1.172 27 E HN 0.651 nan 8.360 nan 0.000 0.409 28 A N 1.201 123.986 122.820 -0.058 0.000 2.586 28 A HA 0.821 5.142 4.320 0.000 0.000 0.291 28 A C -1.737 175.889 177.584 0.069 0.000 1.062 28 A CA -0.343 51.700 52.037 0.010 0.000 0.666 28 A CB 1.386 20.404 19.000 0.030 0.000 1.281 28 A HN 0.608 nan 8.150 nan 0.000 0.421 29 A N -0.075 122.865 122.820 0.199 0.000 2.430 29 A HA 0.895 5.215 4.320 0.000 0.000 0.300 29 A C 0.143 177.963 177.584 0.393 0.000 1.124 29 A CA 0.099 52.313 52.037 0.294 0.000 0.766 29 A CB 1.295 20.386 19.000 0.152 0.000 1.328 29 A HN 2.004 nan 8.150 nan 0.000 0.424 30 S N -0.884 114.999 115.700 0.304 0.000 2.601 30 S HA 0.360 4.830 4.470 0.000 0.000 0.271 30 S C 1.005 175.592 174.600 -0.022 0.000 1.305 30 S CA 0.318 58.498 58.200 -0.034 0.000 1.022 30 S CB 0.518 63.622 63.200 -0.160 0.000 0.940 30 S HN 0.675 nan 8.310 nan 0.000 0.525 31 T N 3.275 117.778 114.554 -0.085 0.000 3.067 31 T HA 0.027 4.377 4.350 0.000 0.000 0.257 31 T C 1.494 176.162 174.700 -0.053 0.000 1.105 31 T CA 1.071 63.144 62.100 -0.045 0.000 1.104 31 T CB -0.167 68.673 68.868 -0.046 0.000 0.925 31 T HN 0.703 nan 8.240 nan 0.000 0.498 32 T N 1.321 115.824 114.554 -0.084 0.000 3.065 32 T HA 0.124 4.474 4.350 0.000 0.000 0.234 32 T C 0.637 175.311 174.700 -0.045 0.000 1.017 32 T CA 0.155 62.209 62.100 -0.077 0.000 1.292 32 T CB -0.218 68.580 68.868 -0.117 0.000 1.005 32 T HN 0.139 nan 8.240 nan 0.000 0.423 33 Q N 1.800 121.581 119.800 -0.031 0.000 2.327 33 Q HA 0.211 4.551 4.340 0.000 0.000 0.254 33 Q C 0.261 176.288 176.000 0.045 0.000 0.952 33 Q CA 0.154 55.969 55.803 0.020 0.000 0.884 33 Q CB 0.546 29.332 28.738 0.079 0.000 1.224 33 Q HN 0.277 nan 8.270 nan 0.000 0.422 34 D N 1.577 122.004 120.400 0.046 0.000 2.349 34 D HA -0.048 4.592 4.640 0.000 0.000 0.214 34 D C 0.415 176.754 176.300 0.064 0.000 1.063 34 D CA 0.382 54.412 54.000 0.050 0.000 0.847 34 D CB 0.596 41.416 40.800 0.034 0.000 0.933 34 D HN 0.623 nan 8.370 nan 0.000 0.513 35 Q N -0.618 119.229 119.800 0.079 0.000 2.282 35 Q HA 0.161 4.501 4.340 0.000 0.000 0.206 35 Q C 0.673 176.734 176.000 0.101 0.000 0.878 35 Q CA -0.037 55.814 55.803 0.079 0.000 0.944 35 Q CB 0.371 29.156 28.738 0.077 0.000 1.100 35 Q HN -0.036 nan 8.270 nan 0.000 0.509 36 C N 1.775 121.162 119.300 0.145 0.000 2.369 36 C HA 0.563 5.023 4.460 0.000 0.000 0.358 36 C C -0.496 174.624 174.990 0.218 0.000 1.274 36 C CA -0.174 58.968 59.018 0.206 0.000 1.935 36 C CB -0.212 27.714 27.740 0.310 0.000 2.431 36 C HN 0.433 nan 8.230 nan 0.000 0.545 37 K N 3.100 123.588 120.400 0.146 0.000 2.469 37 K HA 0.859 5.179 4.320 0.000 0.000 0.268 37 K C -1.691 174.863 176.600 -0.077 0.000 1.027 37 K CA -0.682 55.648 56.287 0.072 0.000 0.893 37 K CB 1.827 34.339 32.500 0.021 0.000 1.460 37 K HN 0.429 nan 8.250 nan 0.000 0.449 38 L N 0.014 121.135 121.223 -0.171 0.000 2.588 38 L HA 0.440 4.780 4.340 0.000 0.000 0.263 38 L C -1.771 174.968 176.870 -0.218 0.000 0.935 38 L CA 0.172 54.823 54.840 -0.314 0.000 0.891 38 L CB 2.412 44.059 42.059 -0.686 0.000 1.318 38 L HN 0.577 nan 8.230 nan 0.000 0.409 39 T N 6.130 120.577 114.554 -0.178 0.000 2.842 39 T HA 0.695 5.045 4.350 0.000 0.000 0.308 39 T C -1.281 173.368 174.700 -0.084 0.000 1.041 39 T CA -0.138 61.899 62.100 -0.106 0.000 0.964 39 T CB 0.735 69.568 68.868 -0.058 0.000 0.972 39 T HN 0.538 nan 8.240 nan 0.000 0.460 40 L N 3.351 124.527 121.223 -0.078 0.000 2.436 40 L HA 0.576 4.916 4.340 0.000 0.000 0.268 40 L C -1.325 175.530 176.870 -0.025 0.000 0.974 40 L CA -0.461 54.355 54.840 -0.040 0.000 0.826 40 L CB 1.964 43.967 42.059 -0.092 0.000 1.291 40 L HN 0.388 nan 8.230 nan 0.000 0.406 41 D N 6.199 126.612 120.400 0.022 0.000 2.280 41 D HA 0.429 5.069 4.640 0.000 0.000 0.243 41 D C -0.377 175.920 176.300 -0.004 0.000 1.129 41 D CA 0.309 54.312 54.000 0.005 0.000 0.848 41 D CB 1.727 42.534 40.800 0.012 0.000 1.107 41 D HN 0.441 nan 8.370 nan 0.000 0.471 42 I N 1.915 122.460 120.570 -0.042 0.000 2.646 42 I HA 0.114 4.284 4.170 0.000 0.000 0.299 42 I C 0.337 176.473 176.117 0.033 0.000 1.036 42 I CA -0.918 60.348 61.300 -0.057 0.000 1.074 42 I CB 2.220 40.105 38.000 -0.193 0.000 1.258 42 I HN 0.130 nan 8.210 nan 0.000 0.430 43 N N 4.080 122.894 118.700 0.191 0.000 2.411 43 N HA 0.110 4.851 4.740 0.000 0.000 0.259 43 N C 0.128 175.754 175.510 0.194 0.000 1.103 43 N CA 0.155 53.318 53.050 0.188 0.000 0.954 43 N CB 1.619 40.231 38.487 0.208 0.000 1.085 43 N HN 0.358 nan 8.380 nan 0.000 0.485 44 V N 3.525 123.486 119.914 0.078 0.000 3.647 44 V HA 0.071 4.191 4.120 0.000 0.000 0.279 44 V C 1.757 177.876 176.094 0.042 0.000 1.314 44 V CA 0.532 62.845 62.300 0.021 0.000 1.125 44 V CB -0.296 31.513 31.823 -0.024 0.000 0.907 44 V HN 0.675 nan 8.190 nan 0.000 0.434 45 E N -0.196 120.046 120.200 0.071 0.000 2.307 45 E HA 0.124 4.474 4.350 0.000 0.000 0.195 45 E C 1.896 178.547 176.600 0.084 0.000 0.975 45 E CA 0.305 56.741 56.400 0.061 0.000 0.878 45 E CB 0.306 30.033 29.700 0.045 0.000 0.845 45 E HN 0.507 nan 8.360 nan 0.000 0.488 46 L N -0.211 121.082 121.223 0.117 0.000 2.477 46 L HA 0.191 4.531 4.340 0.000 0.000 0.220 46 L C 0.010 177.046 176.870 0.277 0.000 1.106 46 L CA 0.057 54.966 54.840 0.115 0.000 0.851 46 L CB 0.520 42.578 42.059 -0.003 0.000 0.994 46 L HN 0.063 nan 8.230 nan 0.000 0.462 47 F N 1.457 121.513 119.950 0.177 0.000 3.395 47 F HA 0.427 4.954 4.527 0.000 0.000 0.382 47 F C -3.054 172.832 175.800 0.143 0.000 1.264 47 F CA -2.478 55.648 58.000 0.210 0.000 1.277 47 F CB 0.829 40.088 39.000 0.431 0.000 1.780 47 F HN -0.253 nan 8.300 nan 0.000 0.691 48 P HA 0.347 nan 4.420 nan 0.000 0.276 48 P C -1.085 175.827 177.300 -0.647 0.000 1.235 48 P CA -0.134 62.765 63.100 -0.336 0.000 0.772 48 P CB 1.400 33.022 31.700 -0.129 0.000 0.871 49 V N 2.573 122.167 119.914 -0.534 0.000 2.349 49 V HA 0.621 4.741 4.120 0.000 0.000 0.284 49 V C 0.548 176.522 176.094 -0.201 0.000 1.014 49 V CA -0.940 61.099 62.300 -0.435 0.000 0.826 49 V CB 0.765 32.334 31.823 -0.423 0.000 1.009 49 V HN 0.635 nan 8.190 nan 0.000 0.431 50 A N 3.814 126.557 122.820 -0.129 0.000 2.250 50 A HA 0.872 5.193 4.320 0.000 0.000 0.283 50 A C 0.847 178.404 177.584 -0.044 0.000 1.206 50 A CA 0.055 52.051 52.037 -0.069 0.000 0.840 50 A CB 0.295 19.269 19.000 -0.043 0.000 1.220 50 A HN 1.465 nan 8.150 nan 0.000 0.505 51 A N -1.209 121.596 122.820 -0.025 0.000 2.520 51 A HA 0.442 4.763 4.320 0.000 0.000 0.245 51 A C 0.468 178.052 177.584 0.001 0.000 1.072 51 A CA 0.572 52.603 52.037 -0.011 0.000 0.761 51 A CB -0.652 18.345 19.000 -0.006 0.000 1.004 51 A HN 1.078 nan 8.150 nan 0.000 0.499 52 Q N 0.393 120.199 119.800 0.010 0.000 2.478 52 Q HA -0.165 4.175 4.340 0.000 0.000 0.286 52 Q C -0.717 175.301 176.000 0.030 0.000 1.299 52 Q CA 1.168 56.985 55.803 0.023 0.000 0.826 52 Q CB -1.345 27.405 28.738 0.020 0.000 1.199 52 Q HN 0.919 nan 8.270 nan 0.000 0.451 53 D N -0.250 120.170 120.400 0.033 0.000 2.423 53 D HA 0.412 5.052 4.640 0.000 0.000 0.255 53 D C 0.249 176.594 176.300 0.075 0.000 1.174 53 D CA -0.282 53.749 54.000 0.052 0.000 1.008 53 D CB 0.752 41.584 40.800 0.053 0.000 1.101 53 D HN 0.175 nan 8.370 nan 0.000 0.516 54 S N -0.087 115.667 115.700 0.091 0.000 2.640 54 S HA 0.636 5.106 4.470 0.000 0.000 0.320 54 S C -0.327 174.351 174.600 0.130 0.000 1.097 54 S CA -0.941 57.318 58.200 0.098 0.000 1.092 54 S CB 0.268 63.509 63.200 0.068 0.000 0.988 54 S HN 0.267 nan 8.310 nan 0.000 0.470 55 L N 2.257 123.579 121.223 0.165 0.000 2.342 55 L HA 0.660 5.000 4.340 0.000 0.000 0.271 55 L C -0.155 176.841 176.870 0.210 0.000 1.008 55 L CA -0.825 54.135 54.840 0.200 0.000 0.818 55 L CB 2.072 44.269 42.059 0.230 0.000 1.296 55 L HN 0.490 nan 8.230 nan 0.000 0.427 56 T N 1.525 116.199 114.554 0.201 0.000 2.824 56 T HA 0.612 4.962 4.350 0.000 0.000 0.280 56 T C -0.288 174.574 174.700 0.269 0.000 0.995 56 T CA -0.444 61.784 62.100 0.213 0.000 1.009 56 T CB 2.119 71.101 68.868 0.190 0.000 0.955 56 T HN 0.238 nan 8.240 nan 0.000 0.452 57 V N 3.013 123.122 119.914 0.324 0.000 2.735 57 V HA 0.723 4.843 4.120 0.000 0.000 0.310 57 V C 0.006 176.304 176.094 0.340 0.000 1.061 57 V CA -0.629 61.863 62.300 0.321 0.000 0.913 57 V CB 2.385 34.493 31.823 0.475 0.000 1.005 57 V HN 1.048 nan 8.190 nan 0.000 0.428 58 T N 3.372 118.019 114.554 0.154 0.000 2.716 58 T HA 0.686 5.037 4.350 0.000 0.000 0.286 58 T C 0.384 175.141 174.700 0.093 0.000 1.052 58 T CA -0.355 61.841 62.100 0.160 0.000 1.024 58 T CB 2.170 71.007 68.868 -0.052 0.000 1.349 58 T HN 0.393 nan 8.240 nan 0.000 0.525 59 I N -0.255 120.380 120.570 0.108 0.000 3.626 59 I HA 0.532 4.702 4.170 0.000 0.000 0.256 59 I C 0.234 176.415 176.117 0.106 0.000 1.105 59 I CA -0.143 61.196 61.300 0.064 0.000 1.656 59 I CB -0.072 37.952 38.000 0.040 0.000 1.672 59 I HN 0.858 nan 8.210 nan 0.000 0.421 60 A N 1.618 124.508 122.820 0.117 0.000 2.435 60 A HA -0.151 4.169 4.320 0.000 0.000 0.686 60 A C 0.769 178.451 177.584 0.163 0.000 0.138 60 A CA 0.618 52.715 52.037 0.100 0.000 0.025 60 A CB -1.107 17.908 19.000 0.024 0.000 3.974 60 A HN 0.765 nan 8.150 nan 0.000 0.548 61 S N 0.617 116.404 115.700 0.145 0.000 2.577 61 S HA 0.515 4.986 4.470 0.000 0.000 0.219 61 S C 0.668 175.372 174.600 0.175 0.000 0.962 61 S CA 1.141 59.467 58.200 0.210 0.000 0.921 61 S CB -0.633 62.669 63.200 0.169 0.000 0.789 61 S HN 2.527 nan 8.310 nan 0.000 0.497 62 S N -0.025 115.668 115.700 -0.012 0.000 2.930 62 S HA 0.640 5.110 4.470 0.000 0.000 0.306 62 S C -0.527 173.834 174.600 -0.398 0.000 1.238 62 S CA -0.949 57.159 58.200 -0.154 0.000 1.000 62 S CB -0.022 63.164 63.200 -0.024 0.000 1.342 62 S HN 0.427 nan 8.310 nan 0.000 0.575 77 R N 0.296 120.834 120.500 0.064 0.000 3.847 77 R HA -0.104 4.236 4.340 0.000 0.000 0.489 77 R C -0.099 176.245 176.300 0.073 0.000 0.241 77 R CA 0.506 56.641 56.100 0.058 0.000 1.532 77 R CB -1.310 29.017 30.300 0.045 0.000 1.049 77 R HN 0.911 nan 8.270 nan 0.000 0.543 78 S N -0.582 115.161 115.700 0.071 0.000 2.548 78 S HA 0.281 4.751 4.470 0.000 0.000 0.277 78 S C -0.306 174.378 174.600 0.140 0.000 1.315 78 S CA -0.674 57.587 58.200 0.102 0.000 1.050 78 S CB 0.687 63.933 63.200 0.076 0.000 0.918 78 S HN 0.436 nan 8.310 nan 0.000 0.497 79 W N 3.181 124.471 121.300 -0.017 0.000 2.193 79 W HA 0.237 4.897 4.660 0.000 0.000 0.338 79 W C 0.291 176.803 176.519 -0.011 0.000 1.310 79 W CA -0.507 56.826 57.345 -0.021 0.000 1.243 79 W CB 0.351 29.795 29.460 -0.026 0.000 1.165 79 W HN 0.597 nan 8.180 nan 0.000 0.566 80 R N 7.221 127.306 120.500 -0.692 0.000 2.310 80 R HA 0.210 4.550 4.340 0.000 0.000 0.324 80 R C -1.698 173.866 176.300 -1.226 0.000 0.955 80 R CA -1.425 54.249 56.100 -0.710 0.000 0.830 80 R CB 1.427 31.511 30.300 -0.361 0.000 1.154 80 R HN 0.334 nan 8.270 nan 0.000 0.458 81 P HA 0.026 nan 4.420 nan 0.000 0.201 81 P C -1.638 175.368 177.300 -0.490 0.000 1.038 81 P CA 0.497 62.952 63.100 -1.075 0.000 0.756 81 P CB -0.535 30.854 31.700 -0.518 0.000 0.626 82 P HA 0.092 nan 4.420 nan 0.000 0.223 82 P C 0.627 177.838 177.300 -0.148 0.000 1.128 82 P CA 0.208 63.217 63.100 -0.151 0.000 0.664 82 P CB -0.287 31.362 31.700 -0.084 0.000 0.973 83 Q N -2.224 117.513 119.800 -0.105 0.000 2.152 83 Q HA -0.290 4.050 4.340 0.000 0.000 0.151 83 Q C 1.124 177.083 176.000 -0.069 0.000 0.711 83 Q CA 1.187 56.938 55.803 -0.086 0.000 1.423 83 Q CB -2.105 26.572 28.738 -0.103 0.000 1.466 83 Q HN 0.389 nan 8.270 nan 0.000 0.901 84 A N 0.042 122.818 122.820 -0.074 0.000 2.327 84 A HA 0.398 4.718 4.320 0.000 0.000 0.228 84 A C 1.664 179.227 177.584 -0.035 0.000 1.275 84 A CA 0.892 52.898 52.037 -0.052 0.000 0.875 84 A CB -0.430 18.539 19.000 -0.051 0.000 0.925 84 A HN 0.575 nan 8.150 nan 0.000 0.493 85 G N -0.160 108.619 108.800 -0.034 0.000 2.545 85 G HA2 -0.240 3.720 3.960 0.000 0.000 0.222 85 G HA3 -0.240 3.720 3.960 0.000 0.000 0.222 85 G C 0.611 175.500 174.900 -0.019 0.000 1.126 85 G CA 1.206 46.291 45.100 -0.023 0.000 0.754 85 G HN 0.507 nan 8.290 nan 0.000 0.583 86 D N -0.872 119.515 120.400 -0.022 0.000 2.363 86 D HA 0.420 5.061 4.640 0.000 0.000 0.258 86 D C -0.449 175.838 176.300 -0.021 0.000 1.259 86 D CA -0.371 53.618 54.000 -0.018 0.000 0.921 86 D CB 0.766 41.556 40.800 -0.016 0.000 1.201 86 D HN 0.161 nan 8.370 nan 0.000 0.524 87 R N 0.154 120.641 120.500 -0.020 0.000 2.752 87 R HA 0.286 4.626 4.340 0.000 0.000 0.271 87 R C -0.534 175.757 176.300 -0.016 0.000 1.026 87 R CA -0.603 55.484 56.100 -0.022 0.000 0.901 87 R CB 1.294 31.575 30.300 -0.032 0.000 1.243 87 R HN 0.180 nan 8.270 nan 0.000 0.463 88 S N 2.343 118.034 115.700 -0.015 0.000 3.455 88 S HA 0.178 4.648 4.470 0.000 0.000 0.288 88 S C 0.175 174.772 174.600 -0.005 0.000 1.231 88 S CA -0.352 57.842 58.200 -0.010 0.000 1.031 88 S CB -0.835 62.358 63.200 -0.011 0.000 1.570 88 S HN 0.299 nan 8.310 nan 0.000 0.519 89 L N 2.492 123.716 121.223 0.002 0.000 2.325 89 L HA 0.357 4.697 4.340 0.000 0.000 0.284 89 L C 1.176 178.062 176.870 0.025 0.000 1.089 89 L CA -0.452 54.398 54.840 0.016 0.000 0.836 89 L CB 0.463 42.534 42.059 0.020 0.000 1.184 89 L HN 0.670 nan 8.230 nan 0.000 0.444 90 A N 2.067 124.904 122.820 0.028 0.000 2.223 90 A HA -0.033 4.287 4.320 0.000 0.000 0.222 90 A C 0.731 178.389 177.584 0.122 0.000 1.317 90 A CA 0.030 52.098 52.037 0.051 0.000 0.985 90 A CB -0.846 18.161 19.000 0.013 0.000 0.858 90 A HN 0.785 nan 8.150 nan 0.000 0.496 91 D N -0.553 119.911 120.400 0.106 0.000 3.134 91 D HA 0.047 4.687 4.640 0.000 0.000 0.248 91 D C -0.609 175.758 176.300 0.112 0.000 1.273 91 D CA -0.393 53.699 54.000 0.153 0.000 0.904 91 D CB -0.105 40.753 40.800 0.096 0.000 1.089 91 D HN 0.064 nan 8.370 nan 0.000 0.478 92 D N 0.678 121.122 120.400 0.073 0.000 2.841 92 D HA 0.043 4.683 4.640 0.000 0.000 0.244 92 D C -0.715 175.237 176.300 -0.580 0.000 1.228 92 D CA 0.226 54.086 54.000 -0.234 0.000 0.872 92 D CB -0.359 40.244 40.800 -0.327 0.000 1.082 92 D HN 0.412 nan 8.370 nan 0.000 0.457 93 Y N -1.234 119.058 120.300 -0.015 0.000 2.571 93 Y HA 0.140 4.690 4.550 0.000 0.000 0.341 93 Y C 0.873 176.740 175.900 -0.056 0.000 1.076 93 Y CA -1.097 56.986 58.100 -0.028 0.000 1.029 93 Y CB 1.408 39.866 38.460 -0.003 0.000 1.308 93 Y HN -0.306 nan 8.280 nan 0.000 0.461 94 D N 0.040 120.463 120.400 0.038 0.000 2.162 94 D HA -0.088 4.552 4.640 0.000 0.000 0.203 94 D C -0.744 175.514 176.300 -0.070 0.000 0.967 94 D CA 1.720 55.660 54.000 -0.099 0.000 0.840 94 D CB 0.271 40.878 40.800 -0.321 0.000 0.972 94 D HN 0.454 nan 8.370 nan 0.000 0.482 95 Y N 0.015 120.205 120.300 -0.184 0.000 2.386 95 Y HA 0.478 5.029 4.550 0.000 0.000 0.334 95 Y C -1.506 174.350 175.900 -0.074 0.000 1.002 95 Y CA -0.834 57.186 58.100 -0.133 0.000 1.068 95 Y CB 1.370 39.718 38.460 -0.187 0.000 1.203 95 Y HN -0.372 nan 8.280 nan 0.000 0.443 96 V N 6.847 126.836 119.914 0.125 0.000 2.925 96 V HA 0.577 4.697 4.120 0.000 0.000 0.311 96 V C -0.560 175.555 176.094 0.035 0.000 1.104 96 V CA -0.783 61.577 62.300 0.101 0.000 0.954 96 V CB 2.148 34.016 31.823 0.074 0.000 1.022 96 V HN 0.848 nan 8.190 nan 0.000 0.427 97 M N 3.184 122.771 119.600 -0.021 0.000 2.618 97 M HA 0.586 5.067 4.480 0.000 0.000 0.281 97 M C -1.807 174.474 176.300 -0.031 0.000 1.267 97 M CA -0.697 54.536 55.300 -0.112 0.000 0.845 97 M CB 2.936 35.305 32.600 -0.385 0.000 1.732 97 M HN 0.723 nan 8.290 nan 0.000 0.461 98 Y N -0.289 119.967 120.300 -0.073 0.000 2.477 98 Y HA 0.823 5.373 4.550 0.000 0.000 0.347 98 Y C -0.611 175.430 175.900 0.234 0.000 0.981 98 Y CA -0.121 57.935 58.100 -0.072 0.000 1.033 98 Y CB 2.227 40.456 38.460 -0.385 0.000 1.245 98 Y HN 0.790 nan 8.280 nan 0.000 0.455 99 G N 1.455 109.886 108.800 -0.615 0.000 2.650 99 G HA2 0.527 4.487 3.960 0.000 0.000 0.310 99 G HA3 0.527 4.487 3.960 0.000 0.000 0.310 99 G C -1.694 172.881 174.900 -0.540 0.000 1.270 99 G CA -0.877 43.962 45.100 -0.436 0.000 0.810 99 G HN 0.558 nan 8.290 nan 0.000 0.493 100 T N 0.384 114.755 114.554 -0.305 0.000 2.881 100 T HA 0.681 5.032 4.350 0.000 0.000 0.290 100 T C 0.086 174.629 174.700 -0.263 0.000 1.000 100 T CA 0.224 62.195 62.100 -0.215 0.000 0.978 100 T CB 1.535 70.315 68.868 -0.145 0.000 0.997 100 T HN 1.160 nan 8.240 nan 0.000 0.443 101 A N 2.139 124.690 122.820 -0.448 0.000 2.388 101 A HA 0.562 4.882 4.320 0.000 0.000 0.257 101 A C 0.190 177.630 177.584 -0.240 0.000 1.095 101 A CA -0.244 51.323 52.037 -0.783 0.000 0.791 101 A CB -0.124 18.293 19.000 -0.971 0.000 1.029 101 A HN 1.118 nan 8.150 nan 0.000 0.489 102 Y N -0.406 119.720 120.300 -0.289 0.000 2.563 102 Y HA 0.612 5.162 4.550 0.000 0.000 0.250 102 Y C 0.082 175.942 175.900 -0.067 0.000 1.126 102 Y CA -0.348 57.663 58.100 -0.149 0.000 1.231 102 Y CB 0.297 38.666 38.460 -0.152 0.000 1.288 102 Y HN 0.535 nan 8.280 nan 0.000 0.537 103 K N 0.344 120.570 120.400 -0.290 0.000 2.598 103 K HA 0.369 4.689 4.320 0.000 0.000 0.271 103 K C -2.421 174.213 176.600 0.056 0.000 0.947 103 K CA -0.618 55.626 56.287 -0.072 0.000 0.854 103 K CB 1.471 33.867 32.500 -0.174 0.000 1.401 103 K HN -0.022 nan 8.250 nan 0.000 0.415 104 F N 2.477 122.392 119.950 -0.057 0.000 2.311 104 F HA 0.287 4.814 4.527 0.000 0.000 0.371 104 F C 0.051 175.857 175.800 0.009 0.000 1.083 104 F CA -0.422 57.558 58.000 -0.034 0.000 1.113 104 F CB 1.364 40.333 39.000 -0.051 0.000 1.349 104 F HN 0.381 nan 8.300 nan 0.000 0.470 105 E N 3.390 123.656 120.200 0.111 0.000 2.216 105 E HA 0.249 4.599 4.350 0.000 0.000 0.279 105 E C -0.758 175.873 176.600 0.051 0.000 0.997 105 E CA -0.504 55.967 56.400 0.119 0.000 0.817 105 E CB 0.958 30.807 29.700 0.247 0.000 1.096 105 E HN 0.532 nan 8.360 nan 0.000 0.393 106 E N 2.938 123.170 120.200 0.054 0.000 2.167 106 E HA 0.154 4.504 4.350 0.000 0.000 0.284 106 E C -0.318 176.295 176.600 0.022 0.000 1.016 106 E CA -0.446 55.974 56.400 0.032 0.000 0.817 106 E CB 1.720 31.443 29.700 0.039 0.000 1.080 106 E HN 0.290 nan 8.360 nan 0.000 0.397 107 V N 2.948 122.866 119.914 0.006 0.000 3.099 107 V HA -0.023 4.097 4.120 0.000 0.000 0.387 107 V C -0.128 175.972 176.094 0.010 0.000 1.358 107 V CA -0.301 62.003 62.300 0.006 0.000 1.528 107 V CB -1.974 29.845 31.823 -0.008 0.000 1.342 107 V HN 0.872 nan 8.190 nan 0.000 0.513 108 S N 0.403 116.112 115.700 0.015 0.000 3.639 108 S HA -0.260 4.210 4.470 0.000 0.000 0.806 108 S C 0.703 175.312 174.600 0.016 0.000 1.494 108 S CA 0.538 58.748 58.200 0.015 0.000 1.280 108 S CB -0.538 62.671 63.200 0.014 0.000 0.406 108 S HN 0.782 nan 8.310 nan 0.000 0.592 109 K N 0.556 120.966 120.400 0.017 0.000 9.450 109 K HA -0.310 4.011 4.320 0.000 0.000 0.442 109 K C 0.136 176.749 176.600 0.021 0.000 0.533 109 K CA 1.836 58.133 56.287 0.018 0.000 1.573 109 K CB -1.661 30.850 32.500 0.018 0.000 0.795 109 K HN 1.102 nan 8.250 nan 0.000 1.113 110 D N 0.629 121.042 120.400 0.023 0.000 2.740 110 D HA 0.219 4.859 4.640 0.000 0.000 0.305 110 D C -0.562 175.753 176.300 0.024 0.000 1.583 110 D CA -0.170 53.846 54.000 0.027 0.000 0.790 110 D CB -0.262 40.558 40.800 0.033 0.000 1.187 110 D HN 0.196 nan 8.370 nan 0.000 0.447 111 L N 0.722 121.954 121.223 0.014 0.000 2.282 111 L HA 0.541 4.881 4.340 0.000 0.000 0.288 111 L C -0.221 176.640 176.870 -0.015 0.000 1.033 111 L CA -0.609 54.230 54.840 -0.002 0.000 0.807 111 L CB 1.884 43.941 42.059 -0.004 0.000 1.209 111 L HN -0.053 nan 8.230 nan 0.000 0.423 112 I N 3.689 124.233 120.570 -0.042 0.000 2.521 112 I HA 0.404 4.574 4.170 0.000 0.000 0.277 112 I C -0.114 175.900 176.117 -0.171 0.000 1.054 112 I CA -0.185 61.078 61.300 -0.062 0.000 1.117 112 I CB 1.606 39.608 38.000 0.003 0.000 1.217 112 I HN 0.606 nan 8.210 nan 0.000 0.469 113 A N 6.387 129.073 122.820 -0.223 0.000 2.289 113 A HA 0.716 5.036 4.320 0.000 0.000 0.298 113 A C 0.041 177.265 177.584 -0.600 0.000 1.208 113 A CA -0.493 51.314 52.037 -0.384 0.000 0.845 113 A CB 0.651 19.425 19.000 -0.376 0.000 1.125 113 A HN 0.546 nan 8.150 nan 0.000 0.517 114 V N 0.655 120.159 119.914 -0.684 0.000 2.863 114 V HA 0.687 4.807 4.120 0.000 0.000 0.307 114 V C -0.845 174.765 176.094 -0.807 0.000 1.061 114 V CA -0.756 61.055 62.300 -0.814 0.000 1.024 114 V CB 0.738 32.150 31.823 -0.685 0.000 1.049 114 V HN 0.655 nan 8.190 nan 0.000 0.471 115 Y N 1.899 121.851 120.300 -0.579 0.000 2.326 115 Y HA 0.687 5.238 4.550 0.000 0.000 0.331 115 Y C -0.809 174.650 175.900 -0.734 0.000 0.962 115 Y CA -0.354 57.351 58.100 -0.659 0.000 1.167 115 Y CB 1.823 39.652 38.460 -1.052 0.000 1.148 115 Y HN 0.656 nan 8.280 nan 0.000 0.463 116 Y N 1.189 121.308 120.300 -0.301 0.000 2.409 116 Y HA 0.494 5.044 4.550 0.000 0.000 0.343 116 Y C -0.090 175.636 175.900 -0.291 0.000 0.973 116 Y CA -0.790 57.109 58.100 -0.335 0.000 1.064 116 Y CB 2.439 40.567 38.460 -0.554 0.000 1.207 116 Y HN 0.439 nan 8.280 nan 0.000 0.452 117 S N 3.963 119.566 115.700 -0.161 0.000 2.498 117 S HA 0.522 4.992 4.470 0.000 0.000 0.317 117 S C -1.152 173.191 174.600 -0.428 0.000 1.090 117 S CA -0.566 57.483 58.200 -0.250 0.000 1.089 117 S CB -0.067 63.001 63.200 -0.221 0.000 0.997 117 S HN 0.492 nan 8.310 nan 0.000 0.470 118 F N 3.698 123.654 119.950 0.010 0.000 2.560 118 F HA 0.428 4.955 4.527 0.000 0.000 0.338 118 F C 1.442 177.217 175.800 -0.042 0.000 1.201 118 F CA -0.293 57.686 58.000 -0.035 0.000 1.291 118 F CB 0.193 39.189 39.000 -0.008 0.000 1.627 118 F HN 0.883 nan 8.300 nan 0.000 0.588 119 G N 0.971 109.787 108.800 0.026 0.000 2.330 119 G HA2 0.119 4.080 3.960 0.000 0.000 0.239 119 G HA3 0.119 4.080 3.960 0.000 0.000 0.239 119 G C 0.925 175.820 174.900 -0.008 0.000 0.818 119 G CA 0.174 45.271 45.100 -0.004 0.000 1.189 119 G HN 1.348 nan 8.290 nan 0.000 0.337 120 G N 1.380 110.149 108.800 -0.052 0.000 4.039 120 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 120 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 120 G C 0.867 175.744 174.900 -0.038 0.000 1.391 120 G CA 0.435 45.501 45.100 -0.057 0.000 0.920 120 G HN 1.600 nan 8.290 nan 0.000 0.599 121 L N 1.765 122.999 121.223 0.018 0.000 2.490 121 L HA 0.428 4.768 4.340 0.000 0.000 0.274 121 L C 0.947 177.881 176.870 0.107 0.000 1.201 121 L CA 0.125 55.008 54.840 0.072 0.000 0.869 121 L CB 0.342 42.493 42.059 0.154 0.000 1.123 121 L HN 0.337 nan 8.230 nan 0.000 0.484 122 L N 3.847 125.125 121.223 0.092 0.000 2.298 122 L HA 0.746 5.086 4.340 0.000 0.000 0.268 122 L C -0.209 176.735 176.870 0.124 0.000 1.010 122 L CA -0.671 54.223 54.840 0.091 0.000 0.812 122 L CB 1.971 44.087 42.059 0.095 0.000 1.331 122 L HN 0.642 nan 8.230 nan 0.000 0.450 123 M N 0.998 120.655 119.600 0.094 0.000 2.471 123 M HA 0.507 4.987 4.480 0.000 0.000 0.284 123 M C -1.959 174.323 176.300 -0.029 0.000 1.203 123 M CA -0.528 54.803 55.300 0.051 0.000 0.915 123 M CB 2.723 35.389 32.600 0.109 0.000 1.734 123 M HN 0.566 nan 8.290 nan 0.000 0.485 124 R N 3.295 123.715 120.500 -0.133 0.000 2.533 124 R HA 0.728 5.068 4.340 0.000 0.000 0.288 124 R C -2.463 173.644 176.300 -0.322 0.000 1.039 124 R CA -0.669 55.248 56.100 -0.305 0.000 0.909 124 R CB 2.104 32.236 30.300 -0.281 0.000 1.195 124 R HN 0.792 nan 8.270 nan 0.000 0.438 125 L N 2.318 123.308 121.223 -0.389 0.000 2.362 125 L HA 0.538 4.878 4.340 0.000 0.000 0.271 125 L C -1.051 175.632 176.870 -0.312 0.000 1.002 125 L CA -0.245 54.385 54.840 -0.350 0.000 0.818 125 L CB 2.052 43.859 42.059 -0.420 0.000 1.298 125 L HN 0.690 nan 8.230 nan 0.000 0.420 126 E N 2.104 122.185 120.200 -0.197 0.000 2.256 126 E HA 0.737 5.087 4.350 0.000 0.000 0.268 126 E C -0.753 175.808 176.600 -0.064 0.000 0.877 126 E CA -0.315 55.999 56.400 -0.143 0.000 0.757 126 E CB 1.771 31.410 29.700 -0.101 0.000 1.183 126 E HN 0.896 nan 8.360 nan 0.000 0.418 127 G N 2.370 111.122 108.800 -0.080 0.000 2.345 127 G HA2 -0.073 3.887 3.960 0.000 0.000 0.285 127 G HA3 -0.073 3.887 3.960 0.000 0.000 0.285 127 G C -0.575 174.271 174.900 -0.090 0.000 1.297 127 G CA -0.025 45.056 45.100 -0.031 0.000 0.875 127 G HN 0.515 nan 8.290 nan 0.000 0.506 128 N N -1.544 117.110 118.700 -0.077 0.000 2.559 128 N HA -0.033 4.707 4.740 0.000 0.000 0.247 128 N C 2.301 177.760 175.510 -0.085 0.000 1.063 128 N CA 1.298 54.318 53.050 -0.050 0.000 0.876 128 N CB 0.185 38.699 38.487 0.045 0.000 1.608 128 N HN 0.702 nan 8.380 nan 0.000 0.467 129 Y N 2.186 122.531 120.300 0.075 0.000 2.096 129 Y HA -0.165 4.385 4.550 0.000 0.000 0.278 129 Y C 0.823 176.776 175.900 0.088 0.000 1.192 129 Y CA 1.159 59.301 58.100 0.070 0.000 1.143 129 Y CB -1.217 37.277 38.460 0.056 0.000 0.963 129 Y HN -0.018 nan 8.280 nan 0.000 0.505 130 R N 1.911 122.337 120.500 -0.124 0.000 3.688 130 R HA 0.134 4.474 4.340 0.000 0.000 0.194 130 R C -0.223 176.118 176.300 0.067 0.000 1.677 130 R CA 0.196 56.326 56.100 0.050 0.000 1.351 130 R CB -1.194 29.151 30.300 0.074 0.000 1.338 130 R HN 0.375 nan 8.270 nan 0.000 0.731 131 N N 0.649 119.404 118.700 0.091 0.000 2.439 131 N HA 0.095 4.835 4.740 0.000 0.000 0.176 131 N C 0.941 176.505 175.510 0.090 0.000 1.029 131 N CA 0.671 53.782 53.050 0.101 0.000 0.886 131 N CB 0.162 38.696 38.487 0.079 0.000 1.057 131 N HN 0.364 nan 8.380 nan 0.000 0.437 132 L N 0.550 121.825 121.223 0.085 0.000 2.558 132 L HA 0.138 4.478 4.340 0.000 0.000 0.225 132 L C 1.218 178.140 176.870 0.085 0.000 1.128 132 L CA 0.356 55.238 54.840 0.070 0.000 0.868 132 L CB -0.038 42.059 42.059 0.064 0.000 1.006 132 L HN 0.114 nan 8.230 nan 0.000 0.454 133 N N -0.663 118.106 118.700 0.115 0.000 2.517 133 N HA -0.010 4.730 4.740 0.000 0.000 0.202 133 N C 0.658 176.262 175.510 0.156 0.000 1.042 133 N CA 0.280 53.410 53.050 0.133 0.000 0.952 133 N CB 0.003 38.585 38.487 0.159 0.000 1.211 133 N HN 0.131 nan 8.380 nan 0.000 0.458 134 N N 2.611 121.426 118.700 0.191 0.000 2.416 134 N HA 0.081 4.821 4.740 0.000 0.000 0.271 134 N C -0.282 175.412 175.510 0.307 0.000 1.245 134 N CA 0.154 53.366 53.050 0.268 0.000 0.940 134 N CB 0.341 38.998 38.487 0.283 0.000 1.175 134 N HN 0.169 nan 8.380 nan 0.000 0.483 135 L N 2.683 124.050 121.223 0.241 0.000 2.464 135 L HA 0.138 4.479 4.340 0.000 0.000 0.264 135 L C 1.497 178.454 176.870 0.145 0.000 1.199 135 L CA -0.057 54.863 54.840 0.134 0.000 0.818 135 L CB 0.501 42.633 42.059 0.122 0.000 1.102 135 L HN 0.240 nan 8.230 nan 0.000 0.473 136 K N 1.570 121.911 120.400 -0.099 0.000 2.708 136 K HA 0.157 4.477 4.320 0.000 0.000 0.219 136 K C -0.293 176.295 176.600 -0.019 0.000 1.068 136 K CA -0.060 56.147 56.287 -0.134 0.000 1.212 136 K CB 0.045 32.311 32.500 -0.391 0.000 0.978 136 K HN 0.554 nan 8.250 nan 0.000 0.475 137 Q N 0.741 120.571 119.800 0.048 0.000 2.227 137 Q HA 0.071 4.411 4.340 0.000 0.000 0.245 137 Q C 0.820 176.849 176.000 0.050 0.000 0.926 137 Q CA -0.206 55.630 55.803 0.055 0.000 0.895 137 Q CB 1.677 30.472 28.738 0.094 0.000 1.230 137 Q HN 0.219 nan 8.270 nan 0.000 0.450 138 E N 1.573 121.800 120.200 0.045 0.000 2.028 138 E HA -0.153 4.197 4.350 0.000 0.000 0.191 138 E C -0.253 176.384 176.600 0.062 0.000 0.988 138 E CA 0.621 57.038 56.400 0.029 0.000 0.799 138 E CB 0.251 29.981 29.700 0.049 0.000 0.755 138 E HN 0.464 nan 8.360 nan 0.000 0.447 139 N N 0.858 119.657 118.700 0.164 0.000 2.423 139 N HA 0.163 4.903 4.740 0.000 0.000 0.275 139 N C -1.273 174.422 175.510 0.308 0.000 1.283 139 N CA 0.691 53.921 53.050 0.301 0.000 0.932 139 N CB 1.095 39.778 38.487 0.326 0.000 1.185 139 N HN 0.235 nan 8.380 nan 0.000 0.483 140 A N 2.748 125.713 122.820 0.241 0.000 2.480 140 A HA 0.478 4.798 4.320 0.000 0.000 0.289 140 A C -1.364 176.370 177.584 0.251 0.000 1.044 140 A CA -0.716 51.512 52.037 0.318 0.000 0.761 140 A CB 0.597 19.838 19.000 0.402 0.000 1.289 140 A HN 0.383 nan 8.150 nan 0.000 0.401 141 Y N 0.695 121.142 120.300 0.245 0.000 2.496 141 Y HA 0.828 5.379 4.550 0.000 0.000 0.325 141 Y C 0.119 176.072 175.900 0.088 0.000 1.271 141 Y CA -1.165 57.078 58.100 0.239 0.000 1.368 141 Y CB 1.251 39.840 38.460 0.216 0.000 1.415 141 Y HN 0.704 nan 8.280 nan 0.000 0.527 142 L N 0.732 122.038 121.223 0.138 0.000 2.466 142 L HA 0.716 5.057 4.340 0.000 0.000 0.258 142 L C -2.085 174.711 176.870 -0.123 0.000 0.973 142 L CA -0.496 54.295 54.840 -0.080 0.000 0.826 142 L CB 1.830 43.674 42.059 -0.359 0.000 1.372 142 L HN 0.463 nan 8.230 nan 0.000 0.409 143 L N 4.915 126.011 121.223 -0.212 0.000 2.409 143 L HA 0.717 5.057 4.340 0.000 0.000 0.262 143 L C -0.993 175.720 176.870 -0.261 0.000 0.992 143 L CA -0.217 54.401 54.840 -0.369 0.000 0.817 143 L CB 2.122 43.591 42.059 -0.983 0.000 1.350 143 L HN 0.417 nan 8.230 nan 0.000 0.411 144 I N 1.667 122.192 120.570 -0.075 0.000 2.752 144 I HA 0.637 4.807 4.170 0.000 0.000 0.295 144 I C -0.942 175.281 176.117 0.176 0.000 1.219 144 I CA -0.647 60.699 61.300 0.077 0.000 1.030 144 I CB 2.634 40.631 38.000 -0.005 0.000 1.259 144 I HN 0.737 nan 8.210 nan 0.000 0.423 145 R N 4.267 124.877 120.500 0.183 0.000 2.799 145 R HA 0.844 5.184 4.340 0.000 0.000 0.270 145 R C -0.881 175.427 176.300 0.012 0.000 1.010 145 R CA -0.866 55.269 56.100 0.057 0.000 0.916 145 R CB 1.944 32.284 30.300 0.066 0.000 1.228 145 R HN 0.639 nan 8.270 nan 0.000 0.469 146 R N 0.000 120.480 120.500 -0.033 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.124 56.100 0.040 0.000 0.921 146 R CB 0.000 30.335 30.300 0.058 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535