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 2nvq_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 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.235 58.200 0.059 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 N N 0.954 119.676 118.700 0.035 0.000 4.277 3 N HA -0.094 4.646 4.740 0.000 0.000 0.338 3 N C -0.939 174.610 175.510 0.066 0.000 2.206 3 N CA 0.439 53.518 53.050 0.049 0.000 2.768 3 N CB -0.365 38.153 38.487 0.052 0.000 0.356 3 N HN 0.260 nan 8.380 nan 0.000 0.568 4 T N 2.101 116.694 114.554 0.065 0.000 2.855 4 T HA 0.284 4.634 4.350 0.000 0.000 0.314 4 T C 1.635 176.403 174.700 0.113 0.000 1.077 4 T CA 0.285 62.434 62.100 0.083 0.000 1.095 4 T CB 0.591 69.499 68.868 0.068 0.000 0.987 4 T HN 0.376 nan 8.240 nan 0.000 0.546 5 L N 0.324 121.640 121.223 0.154 0.000 3.017 5 L HA 0.489 4.829 4.340 0.000 0.000 0.265 5 L C -0.377 176.674 176.870 0.302 0.000 1.128 5 L CA -0.006 54.954 54.840 0.200 0.000 0.984 5 L CB 0.665 42.846 42.059 0.204 0.000 1.464 5 L HN 0.568 nan 8.230 nan 0.000 0.556 6 F N -0.645 119.372 119.950 0.112 0.000 2.693 6 F HA 0.599 5.126 4.527 0.000 0.000 0.309 6 F C -2.114 173.769 175.800 0.137 0.000 1.129 6 F CA -0.751 57.333 58.000 0.140 0.000 0.948 6 F CB 1.726 40.819 39.000 0.156 0.000 1.315 6 F HN -0.287 nan 8.300 nan 0.000 0.447 7 D N 2.275 121.946 120.400 -1.216 0.000 2.717 7 D HA 0.438 5.078 4.640 0.000 0.000 0.223 7 D C -2.275 173.458 176.300 -0.945 0.000 1.240 7 D CA 0.133 53.638 54.000 -0.824 0.000 0.801 7 D CB 2.440 43.058 40.800 -0.303 0.000 1.556 7 D HN 0.661 nan 8.370 nan 0.000 0.462 8 D N 1.113 121.289 120.400 -0.373 0.000 2.884 8 D HA 0.243 4.883 4.640 0.000 0.000 0.255 8 D C -1.107 175.190 176.300 -0.006 0.000 1.142 8 D CA -0.380 53.489 54.000 -0.219 0.000 0.726 8 D CB 1.204 41.792 40.800 -0.352 0.000 1.436 8 D HN 0.315 nan 8.370 nan 0.000 0.441 9 I N 2.891 123.409 120.570 -0.087 0.000 2.301 9 I HA 0.295 4.465 4.170 0.000 0.000 0.292 9 I C 0.044 176.134 176.117 -0.046 0.000 1.046 9 I CA -0.394 60.926 61.300 0.033 0.000 1.282 9 I CB 0.193 38.200 38.000 0.010 0.000 1.409 9 I HN 0.083 nan 8.210 nan 0.000 0.484 10 F N 3.954 123.955 119.950 0.085 0.000 2.377 10 F HA 0.419 4.946 4.527 0.000 0.000 0.328 10 F C 0.495 176.335 175.800 0.066 0.000 1.094 10 F CA -0.576 57.475 58.000 0.086 0.000 1.093 10 F CB 0.998 40.059 39.000 0.102 0.000 1.214 10 F HN 0.366 nan 8.300 nan 0.000 0.518 11 Q N 1.622 121.555 119.800 0.223 0.000 2.348 11 Q HA 0.466 4.806 4.340 0.000 0.000 0.265 11 Q C -1.602 174.480 176.000 0.138 0.000 0.998 11 Q CA -0.537 55.350 55.803 0.140 0.000 0.831 11 Q CB 1.417 30.204 28.738 0.082 0.000 1.251 11 Q HN 0.487 nan 8.270 nan 0.000 0.456 12 V N 4.388 124.366 119.914 0.108 0.000 2.479 12 V HA 0.082 4.202 4.120 0.000 0.000 0.281 12 V C 0.989 177.115 176.094 0.054 0.000 1.031 12 V CA 1.034 63.379 62.300 0.075 0.000 1.038 12 V CB 0.600 32.448 31.823 0.043 0.000 0.981 12 V HN 1.033 nan 8.190 nan 0.000 0.478 13 S N 2.873 118.605 115.700 0.054 0.000 2.492 13 S HA 0.209 4.679 4.470 0.000 0.000 0.218 13 S C 0.425 175.042 174.600 0.028 0.000 1.016 13 S CA -0.053 58.172 58.200 0.042 0.000 0.916 13 S CB 0.328 63.558 63.200 0.049 0.000 0.791 13 S HN 0.812 nan 8.310 nan 0.000 0.513 14 E N -0.133 120.080 120.200 0.023 0.000 2.388 14 E HA 0.424 4.774 4.350 0.000 0.000 0.289 14 E C -2.206 174.398 176.600 0.007 0.000 0.944 14 E CA -0.630 55.779 56.400 0.014 0.000 0.792 14 E CB 2.337 32.048 29.700 0.017 0.000 1.239 14 E HN 0.068 nan 8.360 nan 0.000 0.412 15 V N 3.750 123.664 119.914 0.000 0.000 2.350 15 V HA 0.496 4.616 4.120 0.000 0.000 0.285 15 V C -1.465 174.631 176.094 0.002 0.000 1.014 15 V CA -0.267 62.029 62.300 -0.006 0.000 0.831 15 V CB 1.439 33.247 31.823 -0.025 0.000 1.000 15 V HN 0.747 nan 8.190 nan 0.000 0.433 16 D N 8.026 128.434 120.400 0.013 0.000 2.308 16 D HA 0.629 5.269 4.640 0.000 0.000 0.242 16 D C -2.580 173.744 176.300 0.039 0.000 1.059 16 D CA -1.929 52.083 54.000 0.021 0.000 0.830 16 D CB 2.653 43.467 40.800 0.023 0.000 1.161 16 D HN 0.417 nan 8.370 nan 0.000 0.494 17 P HA 0.260 nan 4.420 nan 0.000 0.214 17 P C 0.357 177.688 177.300 0.052 0.000 1.849 17 P CA -0.527 62.610 63.100 0.061 0.000 1.022 17 P CB 0.526 32.249 31.700 0.039 0.000 1.912 18 G N 2.552 111.395 108.800 0.071 0.000 2.686 18 G HA2 -0.106 3.854 3.960 0.000 0.000 0.280 18 G HA3 -0.106 3.854 3.960 0.000 0.000 0.280 18 G C 0.708 175.447 174.900 -0.268 0.000 0.666 18 G CA -0.301 44.778 45.100 -0.034 0.000 2.114 18 G HN 0.355 nan 8.290 nan 0.000 0.553 19 R N -1.007 119.364 120.500 -0.214 0.000 3.531 19 R HA -0.175 4.165 4.340 0.000 0.000 0.280 19 R C -0.882 175.165 176.300 -0.422 0.000 1.130 19 R CA 1.000 56.920 56.100 -0.300 0.000 0.757 19 R CB -2.031 28.071 30.300 -0.331 0.000 1.218 19 R HN 0.690 nan 8.270 nan 0.000 0.454 20 Y N -2.087 118.215 120.300 0.004 0.000 2.638 20 Y HA 0.350 4.900 4.550 0.000 0.000 0.339 20 Y C 1.293 177.197 175.900 0.006 0.000 1.084 20 Y CA -1.066 57.038 58.100 0.007 0.000 1.068 20 Y CB 1.199 39.666 38.460 0.011 0.000 1.294 20 Y HN -0.206 nan 8.280 nan 0.000 0.480 21 N N -0.315 118.514 118.700 0.215 0.000 2.445 21 N HA 0.074 4.814 4.740 0.000 0.000 0.204 21 N C 0.469 176.025 175.510 0.077 0.000 1.098 21 N CA 0.536 53.651 53.050 0.109 0.000 0.859 21 N CB 0.506 39.040 38.487 0.079 0.000 1.249 21 N HN 0.569 nan 8.380 nan 0.000 0.462 22 K N 0.208 120.647 120.400 0.064 0.000 2.374 22 K HA 0.302 4.622 4.320 0.000 0.000 0.202 22 K C -0.222 176.389 176.600 0.018 0.000 1.040 22 K CA 0.116 56.422 56.287 0.032 0.000 1.085 22 K CB 2.075 34.584 32.500 0.016 0.000 0.873 22 K HN -0.143 nan 8.250 nan 0.000 0.539 23 V N 0.914 120.835 119.914 0.011 0.000 2.962 23 V HA 0.359 4.480 4.120 0.000 0.000 0.313 23 V C -0.888 175.236 176.094 0.049 0.000 1.099 23 V CA -0.852 61.432 62.300 -0.026 0.000 0.971 23 V CB 2.411 34.108 31.823 -0.210 0.000 1.028 23 V HN 0.129 nan 8.190 nan 0.000 0.430 24 C N 2.702 122.022 119.300 0.034 0.000 2.782 24 C HA 0.582 5.042 4.460 0.000 0.000 0.328 24 C C -0.131 174.883 174.990 0.040 0.000 1.145 24 C CA -0.968 58.082 59.018 0.054 0.000 1.358 24 C CB 1.946 29.695 27.740 0.014 0.000 1.841 24 C HN 0.983 nan 8.230 nan 0.000 0.477 25 R N 2.120 122.658 120.500 0.064 0.000 2.254 25 R HA 0.714 5.054 4.340 0.000 0.000 0.318 25 R C -0.943 175.372 176.300 0.024 0.000 1.031 25 R CA -0.245 55.885 56.100 0.050 0.000 0.905 25 R CB 0.530 30.874 30.300 0.074 0.000 1.050 25 R HN 0.671 nan 8.270 nan 0.000 0.456 26 I N 2.493 123.066 120.570 0.006 0.000 2.562 26 I HA 0.330 4.500 4.170 0.000 0.000 0.301 26 I C -0.988 175.128 176.117 -0.001 0.000 1.003 26 I CA -0.701 60.594 61.300 -0.008 0.000 1.127 26 I CB 2.016 39.994 38.000 -0.036 0.000 1.304 26 I HN 0.669 nan 8.210 nan 0.000 0.446 27 E N 4.777 124.982 120.200 0.008 0.000 2.191 27 E HA 0.834 5.184 4.350 0.000 0.000 0.263 27 E C -1.648 174.977 176.600 0.042 0.000 0.881 27 E CA -0.512 55.901 56.400 0.022 0.000 0.757 27 E CB 1.454 31.171 29.700 0.028 0.000 1.147 27 E HN 0.734 nan 8.360 nan 0.000 0.414 28 A N 2.471 125.329 122.820 0.063 0.000 2.587 28 A HA 0.953 5.273 4.320 0.000 0.000 0.293 28 A C -1.460 176.283 177.584 0.265 0.000 1.087 28 A CA -0.199 51.925 52.037 0.146 0.000 0.692 28 A CB 1.705 20.791 19.000 0.144 0.000 1.291 28 A HN 0.688 nan 8.150 nan 0.000 0.407 29 A N 0.294 123.319 122.820 0.341 0.000 2.539 29 A HA 0.819 5.139 4.320 0.000 0.000 0.296 29 A C 0.101 177.789 177.584 0.173 0.000 1.073 29 A CA 0.165 52.398 52.037 0.327 0.000 0.700 29 A CB 1.074 20.167 19.000 0.154 0.000 1.296 29 A HN 2.276 nan 8.150 nan 0.000 0.405 30 S N 0.243 115.847 115.700 -0.161 0.000 2.585 30 S HA 0.372 4.842 4.470 0.000 0.000 0.273 30 S C 0.967 175.476 174.600 -0.152 0.000 1.339 30 S CA 0.514 58.443 58.200 -0.452 0.000 1.028 30 S CB 0.728 63.548 63.200 -0.634 0.000 0.906 30 S HN 1.273 nan 8.310 nan 0.000 0.528 31 T N -1.558 112.919 114.554 -0.128 0.000 3.051 31 T HA 0.004 4.354 4.350 0.000 0.000 0.255 31 T C 1.874 176.537 174.700 -0.062 0.000 1.085 31 T CA 0.775 62.840 62.100 -0.059 0.000 1.109 31 T CB -0.924 67.924 68.868 -0.035 0.000 0.921 31 T HN 0.850 nan 8.240 nan 0.000 0.488 32 T N -0.885 113.612 114.554 -0.095 0.000 2.978 32 T HA 0.097 4.447 4.350 0.000 0.000 0.262 32 T C 0.842 175.503 174.700 -0.065 0.000 1.063 32 T CA 0.292 62.341 62.100 -0.085 0.000 1.140 32 T CB -0.051 68.748 68.868 -0.116 0.000 0.886 32 T HN 0.232 nan 8.240 nan 0.000 0.470 33 Q N 0.452 120.222 119.800 -0.050 0.000 2.323 33 Q HA 0.308 4.648 4.340 0.000 0.000 0.271 33 Q C -0.521 175.503 176.000 0.040 0.000 1.048 33 Q CA -0.497 55.316 55.803 0.016 0.000 0.792 33 Q CB 2.442 31.238 28.738 0.096 0.000 1.280 33 Q HN 0.238 nan 8.270 nan 0.000 0.441 34 D N 0.988 121.420 120.400 0.052 0.000 2.240 34 D HA -0.084 4.556 4.640 0.000 0.000 0.206 34 D C 0.596 176.929 176.300 0.055 0.000 0.963 34 D CA 0.945 54.971 54.000 0.044 0.000 0.863 34 D CB 0.581 41.401 40.800 0.033 0.000 0.973 34 D HN 0.490 nan 8.370 nan 0.000 0.501 35 Q N 0.426 120.270 119.800 0.073 0.000 2.242 35 Q HA 0.214 4.554 4.340 0.000 0.000 0.246 35 Q C -0.054 175.979 176.000 0.055 0.000 0.883 35 Q CA -0.288 55.550 55.803 0.058 0.000 0.984 35 Q CB -0.063 28.706 28.738 0.052 0.000 1.096 35 Q HN 0.079 nan 8.270 nan 0.000 0.452 36 C N 0.427 119.775 119.300 0.080 0.000 2.547 36 C HA 0.816 5.276 4.460 0.000 0.000 0.313 36 C C -1.404 173.678 174.990 0.154 0.000 1.191 36 C CA -0.369 58.712 59.018 0.105 0.000 1.474 36 C CB 0.903 28.741 27.740 0.164 0.000 2.081 36 C HN 0.608 nan 8.230 nan 0.000 0.476 37 K N 3.215 123.723 120.400 0.179 0.000 2.536 37 K HA 0.795 5.115 4.320 0.000 0.000 0.269 37 K C -1.921 174.772 176.600 0.155 0.000 0.965 37 K CA -0.608 55.797 56.287 0.198 0.000 0.860 37 K CB 2.192 34.748 32.500 0.093 0.000 1.423 37 K HN 0.637 nan 8.250 nan 0.000 0.438 38 L N 0.266 121.546 121.223 0.094 0.000 2.464 38 L HA 0.530 4.870 4.340 0.000 0.000 0.266 38 L C -1.555 175.275 176.870 -0.067 0.000 0.965 38 L CA 0.137 54.923 54.840 -0.090 0.000 0.833 38 L CB 2.549 44.346 42.059 -0.436 0.000 1.296 38 L HN 0.574 nan 8.230 nan 0.000 0.405 39 T N 5.276 119.794 114.554 -0.059 0.000 2.829 39 T HA 0.805 5.155 4.350 0.000 0.000 0.280 39 T C -1.591 173.102 174.700 -0.012 0.000 0.999 39 T CA -0.294 61.794 62.100 -0.019 0.000 0.983 39 T CB 1.370 70.246 68.868 0.014 0.000 0.968 39 T HN 0.550 nan 8.240 nan 0.000 0.446 40 L N 2.905 124.128 121.223 0.000 0.000 2.513 40 L HA 0.480 4.820 4.340 0.000 0.000 0.261 40 L C -1.642 175.246 176.870 0.031 0.000 0.945 40 L CA -0.566 54.287 54.840 0.021 0.000 0.848 40 L CB 2.294 44.334 42.059 -0.030 0.000 1.334 40 L HN 0.485 nan 8.230 nan 0.000 0.407 41 D N 5.457 125.901 120.400 0.074 0.000 2.316 41 D HA 0.379 5.019 4.640 0.000 0.000 0.245 41 D C -0.254 176.073 176.300 0.044 0.000 1.171 41 D CA 0.092 54.128 54.000 0.060 0.000 0.856 41 D CB 1.450 42.296 40.800 0.076 0.000 1.090 41 D HN 0.227 nan 8.370 nan 0.000 0.476 42 I N 2.241 122.805 120.570 -0.010 0.000 2.493 42 I HA 0.106 4.276 4.170 0.000 0.000 0.298 42 I C 0.575 176.733 176.117 0.069 0.000 0.998 42 I CA -0.776 60.488 61.300 -0.061 0.000 1.137 42 I CB 1.510 39.372 38.000 -0.230 0.000 1.310 42 I HN 0.195 nan 8.210 nan 0.000 0.445 43 N N 5.577 124.446 118.700 0.281 0.000 2.402 43 N HA 0.056 4.796 4.740 0.000 0.000 0.259 43 N C 0.273 175.901 175.510 0.197 0.000 1.167 43 N CA 0.107 53.290 53.050 0.222 0.000 0.949 43 N CB 0.972 39.592 38.487 0.222 0.000 1.212 43 N HN 0.346 nan 8.380 nan 0.000 0.493 44 V N 3.266 123.226 119.914 0.077 0.000 3.577 44 V HA 0.053 4.173 4.120 0.000 0.000 0.294 44 V C 1.800 177.913 176.094 0.033 0.000 1.317 44 V CA 0.353 62.666 62.300 0.021 0.000 1.169 44 V CB -0.509 31.297 31.823 -0.028 0.000 1.011 44 V HN 0.650 nan 8.190 nan 0.000 0.426 45 E N 0.076 120.317 120.200 0.068 0.000 2.166 45 E HA 0.056 4.406 4.350 0.000 0.000 0.192 45 E C 2.034 178.686 176.600 0.088 0.000 0.967 45 E CA 0.368 56.803 56.400 0.058 0.000 0.840 45 E CB 0.239 29.968 29.700 0.048 0.000 0.795 45 E HN 0.526 nan 8.360 nan 0.000 0.470 46 L N -0.235 121.071 121.223 0.138 0.000 2.049 46 L HA 0.029 4.369 4.340 0.000 0.000 0.203 46 L C 0.748 177.800 176.870 0.304 0.000 1.074 46 L CA 0.553 55.501 54.840 0.179 0.000 0.749 46 L CB 0.082 42.226 42.059 0.143 0.000 0.907 46 L HN 0.101 nan 8.230 nan 0.000 0.439 47 F N 1.935 122.014 119.950 0.215 0.000 2.443 47 F HA 0.483 5.010 4.527 0.000 0.000 0.369 47 F C -2.549 173.286 175.800 0.058 0.000 1.090 47 F CA -3.318 54.787 58.000 0.176 0.000 1.129 47 F CB 0.573 39.772 39.000 0.331 0.000 1.367 47 F HN -0.248 nan 8.300 nan 0.000 0.465 48 P HA 0.204 nan 4.420 nan 0.000 0.268 48 P C -1.246 175.651 177.300 -0.672 0.000 1.204 48 P CA 0.040 62.914 63.100 -0.377 0.000 0.768 48 P CB 1.104 32.683 31.700 -0.202 0.000 0.842 49 V N 2.039 121.693 119.914 -0.434 0.000 2.525 49 V HA 0.692 4.812 4.120 0.000 0.000 0.299 49 V C 0.132 176.116 176.094 -0.183 0.000 1.034 49 V CA -0.897 61.187 62.300 -0.361 0.000 0.863 49 V CB 1.487 33.135 31.823 -0.293 0.000 0.999 49 V HN 0.650 nan 8.190 nan 0.000 0.423 50 A N 3.231 125.971 122.820 -0.134 0.000 2.261 50 A HA 0.965 5.285 4.320 0.000 0.000 0.323 50 A C 0.557 178.114 177.584 -0.044 0.000 1.107 50 A CA -0.155 51.838 52.037 -0.073 0.000 0.883 50 A CB 0.995 19.962 19.000 -0.056 0.000 1.251 50 A HN 1.619 nan 8.150 nan 0.000 0.502 51 A N -0.538 122.267 122.820 -0.025 0.000 2.531 51 A HA 0.405 4.726 4.320 0.000 0.000 0.236 51 A C 0.526 178.111 177.584 0.001 0.000 1.062 51 A CA 0.735 52.767 52.037 -0.007 0.000 0.760 51 A CB -0.626 18.372 19.000 -0.002 0.000 0.995 51 A HN 1.196 nan 8.150 nan 0.000 0.501 52 Q N -0.056 119.753 119.800 0.015 0.000 2.452 52 Q HA -0.157 4.184 4.340 0.000 0.000 0.318 52 Q C -0.857 175.159 176.000 0.027 0.000 1.386 52 Q CA 1.243 57.061 55.803 0.025 0.000 0.872 52 Q CB -1.043 27.708 28.738 0.022 0.000 1.151 52 Q HN 0.749 nan 8.270 nan 0.000 0.417 53 D N 0.282 120.700 120.400 0.031 0.000 2.473 53 D HA 0.126 4.766 4.640 0.000 0.000 0.226 53 D C -0.533 175.813 176.300 0.077 0.000 1.089 53 D CA -0.186 53.837 54.000 0.039 0.000 0.883 53 D CB 0.905 41.708 40.800 0.005 0.000 1.029 53 D HN 0.075 nan 8.370 nan 0.000 0.517 54 S N 3.079 118.828 115.700 0.081 0.000 2.858 54 S HA 0.045 4.515 4.470 0.000 0.000 0.328 54 S C 0.782 175.463 174.600 0.135 0.000 1.149 54 S CA -0.096 58.165 58.200 0.102 0.000 1.421 54 S CB -0.252 62.993 63.200 0.074 0.000 1.461 54 S HN 0.319 nan 8.310 nan 0.000 0.587 55 L N 2.816 124.145 121.223 0.175 0.000 2.375 55 L HA 0.393 4.733 4.340 0.000 0.000 0.271 55 L C 0.664 177.672 176.870 0.229 0.000 1.107 55 L CA -0.548 54.415 54.840 0.206 0.000 0.806 55 L CB 0.665 42.850 42.059 0.210 0.000 1.146 55 L HN 0.295 nan 8.230 nan 0.000 0.447 56 T N 1.397 116.077 114.554 0.209 0.000 2.824 56 T HA 0.622 4.972 4.350 0.000 0.000 0.280 56 T C -0.292 174.563 174.700 0.258 0.000 0.995 56 T CA -0.527 61.711 62.100 0.231 0.000 1.009 56 T CB 2.084 71.060 68.868 0.180 0.000 0.955 56 T HN 0.234 nan 8.240 nan 0.000 0.452 57 V N 2.802 122.887 119.914 0.286 0.000 2.789 57 V HA 0.794 4.914 4.120 0.000 0.000 0.311 57 V C -0.329 175.891 176.094 0.211 0.000 1.073 57 V CA -0.727 61.713 62.300 0.233 0.000 0.921 57 V CB 2.464 34.446 31.823 0.265 0.000 1.009 57 V HN 1.141 nan 8.190 nan 0.000 0.426 58 T N 4.004 118.631 114.554 0.120 0.000 2.853 58 T HA 0.699 5.049 4.350 0.000 0.000 0.311 58 T C -1.119 173.653 174.700 0.121 0.000 1.307 58 T CA -0.568 61.599 62.100 0.112 0.000 1.019 58 T CB 1.969 70.820 68.868 -0.027 0.000 1.264 58 T HN 0.385 nan 8.240 nan 0.000 0.497 59 I N 0.231 120.913 120.570 0.186 0.000 2.846 59 I HA 0.886 5.056 4.170 0.000 0.000 0.307 59 I C 0.399 176.592 176.117 0.126 0.000 1.053 59 I CA -1.072 60.303 61.300 0.126 0.000 1.050 59 I CB 1.474 39.551 38.000 0.128 0.000 1.239 59 I HN 0.955 nan 8.210 nan 0.000 0.439 60 A N 2.968 125.878 122.820 0.150 0.000 3.421 60 A HA 0.821 5.141 4.320 0.000 0.000 0.174 60 A C -0.463 177.258 177.584 0.229 0.000 0.804 60 A CA 0.477 52.603 52.037 0.148 0.000 1.121 60 A CB 0.819 19.851 19.000 0.053 0.000 1.911 60 A HN 1.093 nan 8.150 nan 0.000 0.759 61 S N -1.557 114.298 115.700 0.258 0.000 4.394 61 S HA 0.439 4.909 4.470 0.000 0.000 0.062 61 S C -0.288 174.466 174.600 0.257 0.000 0.861 61 S CA 0.604 59.023 58.200 0.364 0.000 0.857 61 S CB -1.161 62.190 63.200 0.251 0.000 0.727 61 S HN 2.375 nan 8.310 nan 0.000 0.770 62 S N 0.844 116.589 115.700 0.075 0.000 4.335 62 S HA 0.562 5.032 4.470 0.000 0.000 0.258 62 S C -0.505 173.928 174.600 -0.278 0.000 0.994 62 S CA -0.743 57.426 58.200 -0.052 0.000 1.232 62 S CB -0.011 63.169 63.200 -0.033 0.000 1.887 62 S HN 0.583 nan 8.310 nan 0.000 0.421 77 R N 0.411 120.940 120.500 0.048 0.000 3.748 77 R HA -0.130 4.210 4.340 0.000 0.000 0.513 77 R C 0.348 176.681 176.300 0.054 0.000 0.241 77 R CA 1.099 57.224 56.100 0.041 0.000 1.601 77 R CB -1.371 28.946 30.300 0.027 0.000 0.984 77 R HN 0.819 nan 8.270 nan 0.000 0.573 78 S N -1.290 114.443 115.700 0.054 0.000 2.690 78 S HA 0.465 4.935 4.470 0.000 0.000 0.291 78 S C -1.198 173.477 174.600 0.126 0.000 1.138 78 S CA -0.598 57.656 58.200 0.091 0.000 1.013 78 S CB 0.990 64.235 63.200 0.074 0.000 1.053 78 S HN 0.426 nan 8.310 nan 0.000 0.539 79 W N 3.975 125.256 121.300 -0.030 0.000 2.345 79 W HA 0.477 5.137 4.660 0.000 0.000 0.308 79 W C -0.087 176.417 176.519 -0.025 0.000 1.273 79 W CA -0.584 56.738 57.345 -0.037 0.000 1.243 79 W CB 0.395 29.826 29.460 -0.050 0.000 1.260 79 W HN 0.674 nan 8.180 nan 0.000 0.509 80 R N 6.740 126.922 120.500 -0.530 0.000 2.428 80 R HA 0.397 4.737 4.340 0.000 0.000 0.294 80 R C -2.087 173.500 176.300 -1.188 0.000 1.000 80 R CA -1.765 53.987 56.100 -0.580 0.000 0.960 80 R CB 0.279 30.371 30.300 -0.346 0.000 1.076 80 R HN 0.275 nan 8.270 nan 0.000 0.475 81 P HA -0.003 nan 4.420 nan 0.000 0.267 81 P C -1.876 175.105 177.300 -0.531 0.000 1.200 81 P CA -0.885 61.733 63.100 -0.803 0.000 0.772 81 P CB 0.239 31.776 31.700 -0.271 0.000 0.855 82 P HA -0.234 nan 4.420 nan 0.000 0.216 82 P C 0.564 177.768 177.300 -0.161 0.000 1.157 82 P CA 1.089 64.067 63.100 -0.203 0.000 0.880 82 P CB -0.305 31.359 31.700 -0.060 0.000 0.791 83 Q N -1.375 118.352 119.800 -0.122 0.000 2.372 83 Q HA -0.263 4.077 4.340 0.000 0.000 0.333 83 Q C -0.086 175.872 176.000 -0.070 0.000 1.285 83 Q CA 0.286 56.038 55.803 -0.086 0.000 0.983 83 Q CB -1.351 27.329 28.738 -0.096 0.000 1.229 83 Q HN 0.303 nan 8.270 nan 0.000 0.442 84 A N -0.216 122.570 122.820 -0.056 0.000 2.426 84 A HA 0.288 4.608 4.320 0.000 0.000 0.247 84 A C 1.511 179.075 177.584 -0.034 0.000 1.389 84 A CA 0.580 52.590 52.037 -0.045 0.000 1.129 84 A CB -0.401 18.579 19.000 -0.033 0.000 0.928 84 A HN 0.695 nan 8.150 nan 0.000 0.557 85 G N -0.298 108.481 108.800 -0.035 0.000 2.440 85 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 85 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 85 G C 0.386 175.270 174.900 -0.027 0.000 1.154 85 G CA 0.921 46.004 45.100 -0.028 0.000 0.767 85 G HN 0.510 nan 8.290 nan 0.000 0.552 86 D N -0.515 119.866 120.400 -0.032 0.000 2.586 86 D HA 0.308 4.948 4.640 0.000 0.000 0.254 86 D C -0.329 175.950 176.300 -0.034 0.000 1.248 86 D CA -0.320 53.663 54.000 -0.029 0.000 0.843 86 D CB 1.269 42.053 40.800 -0.026 0.000 1.332 86 D HN -0.035 nan 8.370 nan 0.000 0.523 87 R N 0.196 120.676 120.500 -0.034 0.000 2.912 87 R HA 0.710 5.050 4.340 0.000 0.000 0.262 87 R C -0.657 175.625 176.300 -0.031 0.000 1.057 87 R CA -0.800 55.276 56.100 -0.039 0.000 0.981 87 R CB 1.958 32.227 30.300 -0.051 0.000 1.201 87 R HN 0.273 nan 8.270 nan 0.000 0.484 88 S N 0.532 116.212 115.700 -0.033 0.000 2.616 88 S HA 0.521 4.991 4.470 0.000 0.000 0.276 88 S C -1.221 173.360 174.600 -0.031 0.000 1.159 88 S CA -0.933 57.251 58.200 -0.026 0.000 1.000 88 S CB 0.723 63.910 63.200 -0.022 0.000 1.117 88 S HN 0.232 nan 8.310 nan 0.000 0.464 89 L N 1.614 122.822 121.223 -0.026 0.000 2.323 89 L HA 0.897 5.237 4.340 0.000 0.000 0.265 89 L C 1.151 178.010 176.870 -0.019 0.000 1.012 89 L CA -0.933 53.884 54.840 -0.040 0.000 0.820 89 L CB 1.022 43.058 42.059 -0.039 0.000 1.334 89 L HN 0.846 nan 8.230 nan 0.000 0.427 90 A N 0.067 122.865 122.820 -0.037 0.000 2.207 90 A HA -0.024 4.296 4.320 0.000 0.000 0.205 90 A C 0.126 177.784 177.584 0.122 0.000 1.310 90 A CA 0.347 52.395 52.037 0.018 0.000 0.926 90 A CB -1.574 17.415 19.000 -0.019 0.000 0.778 90 A HN 0.718 nan 8.150 nan 0.000 0.497 91 D N -0.467 119.997 120.400 0.107 0.000 2.411 91 D HA 0.299 4.939 4.640 0.000 0.000 0.225 91 D C -0.846 175.529 176.300 0.125 0.000 1.156 91 D CA -0.629 53.497 54.000 0.210 0.000 0.874 91 D CB 0.812 41.677 40.800 0.109 0.000 1.034 91 D HN 0.146 nan 8.370 nan 0.000 0.502 92 D N 1.423 121.870 120.400 0.078 0.000 2.340 92 D HA 0.064 4.704 4.640 0.000 0.000 0.217 92 D C -0.334 175.834 176.300 -0.219 0.000 1.081 92 D CA -0.017 53.896 54.000 -0.144 0.000 0.842 92 D CB -0.179 40.446 40.800 -0.292 0.000 0.934 92 D HN 0.416 nan 8.370 nan 0.000 0.511 93 Y N 0.607 120.878 120.300 -0.049 0.000 2.568 93 Y HA 0.283 4.833 4.550 0.000 0.000 0.327 93 Y C 1.211 177.051 175.900 -0.100 0.000 1.163 93 Y CA -0.996 57.060 58.100 -0.074 0.000 1.219 93 Y CB 1.091 39.511 38.460 -0.067 0.000 1.308 93 Y HN -0.289 nan 8.280 nan 0.000 0.503 94 D N -0.534 119.874 120.400 0.013 0.000 2.306 94 D HA -0.098 4.542 4.640 0.000 0.000 0.239 94 D C -0.366 175.870 176.300 -0.108 0.000 1.105 94 D CA 0.713 54.636 54.000 -0.128 0.000 0.950 94 D CB -0.794 39.779 40.800 -0.378 0.000 1.036 94 D HN 0.459 nan 8.370 nan 0.000 0.428 95 Y N 0.764 120.836 120.300 -0.379 0.000 2.335 95 Y HA 0.370 4.920 4.550 0.000 0.000 0.331 95 Y C -0.746 175.050 175.900 -0.174 0.000 1.094 95 Y CA -0.118 57.837 58.100 -0.241 0.000 1.253 95 Y CB 0.699 38.991 38.460 -0.281 0.000 1.203 95 Y HN -0.273 nan 8.280 nan 0.000 0.508 96 V N 8.013 127.769 119.914 -0.264 0.000 2.655 96 V HA 0.340 4.460 4.120 0.000 0.000 0.301 96 V C -0.572 175.383 176.094 -0.231 0.000 1.082 96 V CA -0.857 61.342 62.300 -0.168 0.000 0.899 96 V CB 1.646 33.416 31.823 -0.090 0.000 1.014 96 V HN 0.859 nan 8.190 nan 0.000 0.429 97 M N 3.878 123.336 119.600 -0.237 0.000 2.796 97 M HA 0.660 5.140 4.480 0.000 0.000 0.303 97 M C -1.574 174.668 176.300 -0.096 0.000 1.240 97 M CA -0.951 54.158 55.300 -0.319 0.000 0.831 97 M CB 2.811 34.936 32.600 -0.793 0.000 1.750 97 M HN 0.672 nan 8.290 nan 0.000 0.484 98 Y N -0.336 119.893 120.300 -0.119 0.000 2.433 98 Y HA 0.706 5.256 4.550 0.000 0.000 0.337 98 Y C -0.803 175.241 175.900 0.240 0.000 1.026 98 Y CA -0.378 57.666 58.100 -0.095 0.000 1.037 98 Y CB 1.877 40.134 38.460 -0.337 0.000 1.245 98 Y HN 0.720 nan 8.280 nan 0.000 0.443 99 G N 1.870 110.375 108.800 -0.491 0.000 2.782 99 G HA2 0.598 4.558 3.960 0.000 0.000 0.304 99 G HA3 0.598 4.558 3.960 0.000 0.000 0.304 99 G C -1.643 172.956 174.900 -0.502 0.000 1.315 99 G CA -0.992 43.858 45.100 -0.417 0.000 0.791 99 G HN 0.508 nan 8.290 nan 0.000 0.519 100 T N 0.290 114.684 114.554 -0.266 0.000 2.886 100 T HA 0.668 5.018 4.350 0.000 0.000 0.292 100 T C 0.188 174.884 174.700 -0.006 0.000 1.012 100 T CA 0.105 62.149 62.100 -0.093 0.000 0.982 100 T CB 1.557 70.372 68.868 -0.088 0.000 1.018 100 T HN 1.078 nan 8.240 nan 0.000 0.451 101 A N 2.114 124.873 122.820 -0.101 0.000 2.462 101 A HA 0.538 4.858 4.320 0.000 0.000 0.243 101 A C 0.180 177.599 177.584 -0.275 0.000 1.076 101 A CA -0.032 51.639 52.037 -0.609 0.000 0.773 101 A CB -0.218 18.468 19.000 -0.523 0.000 1.010 101 A HN 1.169 nan 8.150 nan 0.000 0.493 102 Y N -0.989 118.991 120.300 -0.533 0.000 2.563 102 Y HA 0.527 5.077 4.550 0.000 0.000 0.273 102 Y C -0.093 175.680 175.900 -0.212 0.000 1.034 102 Y CA -0.578 57.361 58.100 -0.269 0.000 1.217 102 Y CB 0.566 38.901 38.460 -0.207 0.000 1.380 102 Y HN 0.382 nan 8.280 nan 0.000 0.568 103 K N 1.229 121.232 120.400 -0.662 0.000 2.557 103 K HA 0.358 4.678 4.320 0.000 0.000 0.257 103 K C -2.343 173.953 176.600 -0.506 0.000 0.933 103 K CA -0.491 55.606 56.287 -0.317 0.000 0.820 103 K CB 2.023 34.387 32.500 -0.227 0.000 1.330 103 K HN 0.092 nan 8.250 nan 0.000 0.432 104 F N 1.691 121.570 119.950 -0.118 0.000 2.382 104 F HA 0.364 4.891 4.527 0.000 0.000 0.361 104 F C 0.684 176.440 175.800 -0.073 0.000 1.109 104 F CA -0.709 57.207 58.000 -0.139 0.000 1.031 104 F CB 1.425 40.345 39.000 -0.134 0.000 1.234 104 F HN 0.335 nan 8.300 nan 0.000 0.445 105 E N 2.345 122.569 120.200 0.040 0.000 2.214 105 E HA 0.255 4.605 4.350 0.000 0.000 0.274 105 E C -1.010 175.594 176.600 0.008 0.000 0.977 105 E CA -0.575 55.860 56.400 0.058 0.000 0.827 105 E CB 1.337 31.120 29.700 0.138 0.000 1.130 105 E HN 0.604 nan 8.360 nan 0.000 0.394 106 E N 3.368 123.578 120.200 0.016 0.000 2.113 106 E HA 0.206 4.556 4.350 0.000 0.000 0.273 106 E C -0.824 175.774 176.600 -0.003 0.000 0.924 106 E CA -0.553 55.846 56.400 -0.002 0.000 0.764 106 E CB 1.485 31.186 29.700 0.002 0.000 1.104 106 E HN 0.329 nan 8.360 nan 0.000 0.406 107 V N 4.555 124.460 119.914 -0.015 0.000 2.836 107 V HA -0.001 4.119 4.120 0.000 0.000 0.368 107 V C 0.430 176.519 176.094 -0.008 0.000 1.452 107 V CA 0.127 62.421 62.300 -0.010 0.000 1.586 107 V CB -1.787 30.025 31.823 -0.017 0.000 1.436 107 V HN 0.884 nan 8.190 nan 0.000 0.541 108 S N 1.412 117.109 115.700 -0.004 0.000 3.018 108 S HA -0.380 4.090 4.470 0.000 0.000 0.636 108 S C 1.317 175.915 174.600 -0.004 0.000 2.973 108 S CA 1.150 59.349 58.200 -0.003 0.000 3.169 108 S CB -0.760 62.440 63.200 0.000 0.000 0.332 108 S HN 1.099 nan 8.310 nan 0.000 1.796 109 K N 0.014 120.413 120.400 -0.001 0.000 4.168 109 K HA -0.426 3.894 4.320 0.000 0.000 0.344 109 K C 1.048 177.648 176.600 -0.000 0.000 0.700 109 K CA 2.592 58.879 56.287 0.001 0.000 1.228 109 K CB -1.856 30.646 32.500 0.003 0.000 1.018 109 K HN 1.073 nan 8.250 nan 0.000 0.714 110 D N 0.292 120.691 120.400 -0.003 0.000 2.453 110 D HA 0.092 4.732 4.640 0.000 0.000 0.256 110 D C 0.241 176.530 176.300 -0.018 0.000 1.152 110 D CA -0.318 53.679 54.000 -0.004 0.000 0.818 110 D CB 0.066 40.869 40.800 0.005 0.000 1.259 110 D HN 0.299 nan 8.370 nan 0.000 0.531 111 L N 1.662 122.872 121.223 -0.022 0.000 2.453 111 L HA 0.298 4.638 4.340 0.000 0.000 0.272 111 L C 0.402 177.241 176.870 -0.051 0.000 1.182 111 L CA 0.257 55.072 54.840 -0.041 0.000 0.858 111 L CB 1.155 43.194 42.059 -0.033 0.000 1.120 111 L HN 0.096 nan 8.230 nan 0.000 0.474 112 I N 2.131 122.652 120.570 -0.081 0.000 2.785 112 I HA 0.761 4.932 4.170 0.000 0.000 0.302 112 I C -0.922 175.110 176.117 -0.141 0.000 1.069 112 I CA -0.590 60.658 61.300 -0.087 0.000 1.045 112 I CB 2.023 39.981 38.000 -0.070 0.000 1.236 112 I HN 0.668 nan 8.210 nan 0.000 0.429 113 A N 6.316 129.031 122.820 -0.176 0.000 2.427 113 A HA 0.706 5.026 4.320 0.000 0.000 0.298 113 A C -1.268 176.041 177.584 -0.459 0.000 1.036 113 A CA -0.511 51.333 52.037 -0.323 0.000 0.701 113 A CB 1.599 20.383 19.000 -0.359 0.000 1.250 113 A HN 0.550 nan 8.150 nan 0.000 0.412 114 V N -0.460 119.116 119.914 -0.564 0.000 2.769 114 V HA 0.840 4.960 4.120 0.000 0.000 0.312 114 V C -1.096 174.419 176.094 -0.964 0.000 1.058 114 V CA -0.949 60.906 62.300 -0.742 0.000 0.952 114 V CB 1.135 32.574 31.823 -0.639 0.000 1.019 114 V HN 0.711 nan 8.190 nan 0.000 0.445 115 Y N 1.995 121.788 120.300 -0.846 0.000 2.341 115 Y HA 0.722 5.272 4.550 0.000 0.000 0.338 115 Y C -0.620 174.663 175.900 -1.028 0.000 0.965 115 Y CA -0.459 57.121 58.100 -0.866 0.000 1.108 115 Y CB 1.911 39.667 38.460 -1.174 0.000 1.180 115 Y HN 0.665 nan 8.280 nan 0.000 0.458 116 Y N 0.729 120.849 120.300 -0.300 0.000 2.485 116 Y HA 0.564 5.114 4.550 0.000 0.000 0.345 116 Y C -0.053 175.715 175.900 -0.220 0.000 0.998 116 Y CA -0.787 57.122 58.100 -0.318 0.000 1.059 116 Y CB 2.464 40.612 38.460 -0.519 0.000 1.234 116 Y HN 0.476 nan 8.280 nan 0.000 0.461 117 S N 2.627 118.218 115.700 -0.181 0.000 2.561 117 S HA 0.562 5.032 4.470 0.000 0.000 0.303 117 S C -1.436 172.855 174.600 -0.513 0.000 1.110 117 S CA -0.561 57.464 58.200 -0.291 0.000 1.034 117 S CB 0.188 63.237 63.200 -0.252 0.000 1.010 117 S HN 0.502 nan 8.310 nan 0.000 0.482 118 F N 3.183 123.133 119.950 0.001 0.000 2.334 118 F HA 0.392 4.919 4.527 0.000 0.000 0.343 118 F C 1.454 177.229 175.800 -0.043 0.000 1.136 118 F CA -0.486 57.491 58.000 -0.038 0.000 1.237 118 F CB 0.761 39.749 39.000 -0.021 0.000 1.525 118 F HN 0.894 nan 8.300 nan 0.000 0.528 119 G N 1.128 109.949 108.800 0.035 0.000 2.395 119 G HA2 -0.009 3.951 3.960 0.000 0.000 0.300 119 G HA3 -0.009 3.951 3.960 0.000 0.000 0.300 119 G C 1.118 176.007 174.900 -0.018 0.000 0.998 119 G CA 0.660 45.756 45.100 -0.007 0.000 1.046 119 G HN 1.409 nan 8.290 nan 0.000 0.513 120 G N -1.573 107.203 108.800 -0.041 0.000 2.313 120 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 120 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 120 G C 0.517 175.419 174.900 0.002 0.000 1.023 120 G CA 0.036 45.111 45.100 -0.041 0.000 0.626 120 G HN 1.169 nan 8.290 nan 0.000 0.503 121 L N 2.227 123.494 121.223 0.072 0.000 2.385 121 L HA 0.450 4.790 4.340 0.000 0.000 0.281 121 L C 0.692 177.693 176.870 0.218 0.000 1.106 121 L CA -0.018 54.904 54.840 0.137 0.000 0.856 121 L CB 0.638 42.809 42.059 0.187 0.000 1.186 121 L HN 0.184 nan 8.230 nan 0.000 0.453 122 L N 4.591 125.906 121.223 0.153 0.000 2.360 122 L HA 0.568 4.908 4.340 0.000 0.000 0.271 122 L C 0.048 177.032 176.870 0.188 0.000 1.057 122 L CA -0.207 54.724 54.840 0.151 0.000 0.803 122 L CB 1.803 43.942 42.059 0.133 0.000 1.207 122 L HN 0.595 nan 8.230 nan 0.000 0.445 123 M N 3.250 122.951 119.600 0.169 0.000 2.386 123 M HA 0.424 4.904 4.480 0.000 0.000 0.293 123 M C -1.558 174.780 176.300 0.063 0.000 1.120 123 M CA -0.542 54.845 55.300 0.146 0.000 0.909 123 M CB 2.510 35.254 32.600 0.241 0.000 1.661 123 M HN 0.627 nan 8.290 nan 0.000 0.452 124 R N 4.435 124.924 120.500 -0.018 0.000 2.502 124 R HA 0.644 4.984 4.340 0.000 0.000 0.300 124 R C -2.395 173.780 176.300 -0.208 0.000 0.984 124 R CA -0.592 55.395 56.100 -0.187 0.000 0.882 124 R CB 1.832 32.054 30.300 -0.130 0.000 1.180 124 R HN 0.714 nan 8.270 nan 0.000 0.444 125 L N 2.566 123.617 121.223 -0.287 0.000 2.342 125 L HA 0.552 4.892 4.340 0.000 0.000 0.271 125 L C -1.201 175.507 176.870 -0.271 0.000 1.008 125 L CA -0.231 54.464 54.840 -0.243 0.000 0.818 125 L CB 1.950 43.846 42.059 -0.272 0.000 1.296 125 L HN 0.786 nan 8.230 nan 0.000 0.427 126 E N 2.604 122.696 120.200 -0.180 0.000 2.294 126 E HA 0.617 4.967 4.350 0.000 0.000 0.272 126 E C -1.121 175.398 176.600 -0.135 0.000 0.896 126 E CA -0.095 56.205 56.400 -0.167 0.000 0.802 126 E CB 1.338 30.961 29.700 -0.128 0.000 1.267 126 E HN 0.830 nan 8.360 nan 0.000 0.406 127 G N 3.207 111.885 108.800 -0.205 0.000 3.319 127 G HA2 0.124 4.084 3.960 0.000 0.000 0.158 127 G HA3 0.124 4.084 3.960 0.000 0.000 0.158 127 G C -0.007 174.709 174.900 -0.307 0.000 1.205 127 G CA 0.443 45.371 45.100 -0.287 0.000 1.252 127 G HN 0.494 nan 8.290 nan 0.000 0.668 128 N N -2.370 116.017 118.700 -0.522 0.000 2.216 128 N HA 0.017 4.757 4.740 0.000 0.000 0.282 128 N C 1.498 176.878 175.510 -0.216 0.000 0.914 128 N CA 0.714 53.598 53.050 -0.276 0.000 0.805 128 N CB -0.371 38.053 38.487 -0.104 0.000 1.883 128 N HN 0.417 nan 8.380 nan 0.000 0.871 129 Y N 0.641 120.984 120.300 0.072 0.000 2.680 129 Y HA 0.341 4.891 4.550 0.000 0.000 0.303 129 Y C 0.777 176.751 175.900 0.123 0.000 1.166 129 Y CA 0.136 58.288 58.100 0.087 0.000 1.344 129 Y CB -0.731 37.782 38.460 0.087 0.000 1.002 129 Y HN -0.143 nan 8.280 nan 0.000 0.537 130 R N 1.616 122.112 120.500 -0.007 0.000 2.514 130 R HA -0.046 4.294 4.340 0.000 0.000 0.216 130 R C 0.742 177.088 176.300 0.077 0.000 1.295 130 R CA 0.095 56.238 56.100 0.072 0.000 1.246 130 R CB -0.855 29.396 30.300 -0.080 0.000 1.057 130 R HN 0.466 nan 8.270 nan 0.000 0.490 131 N N 0.947 119.705 118.700 0.097 0.000 2.038 131 N HA -0.097 4.643 4.740 0.000 0.000 0.189 131 N C 0.571 176.119 175.510 0.063 0.000 1.151 131 N CA 0.626 53.717 53.050 0.067 0.000 0.964 131 N CB -0.383 38.153 38.487 0.081 0.000 1.031 131 N HN 0.132 nan 8.380 nan 0.000 0.423 132 L N 1.651 122.911 121.223 0.061 0.000 3.515 132 L HA 0.033 4.373 4.340 0.000 0.000 0.248 132 L C 0.734 177.648 176.870 0.073 0.000 1.499 132 L CA 0.130 55.000 54.840 0.050 0.000 1.101 132 L CB -0.954 41.131 42.059 0.043 0.000 1.434 132 L HN 0.232 nan 8.230 nan 0.000 0.451 133 N N 0.210 118.961 118.700 0.085 0.000 3.158 133 N HA 0.090 4.830 4.740 0.000 0.000 0.190 133 N C 0.083 175.674 175.510 0.134 0.000 1.508 133 N CA -0.203 52.921 53.050 0.122 0.000 1.199 133 N CB 0.313 38.899 38.487 0.165 0.000 1.004 133 N HN 0.297 nan 8.380 nan 0.000 0.660 134 N N 2.436 121.236 118.700 0.168 0.000 2.671 134 N HA 0.208 4.948 4.740 0.000 0.000 0.274 134 N C 0.137 175.795 175.510 0.247 0.000 1.188 134 N CA 0.158 53.353 53.050 0.242 0.000 1.065 134 N CB -0.070 38.590 38.487 0.289 0.000 1.415 134 N HN 0.324 nan 8.380 nan 0.000 0.511 135 L N 0.763 122.065 121.223 0.132 0.000 2.475 135 L HA 0.103 4.443 4.340 0.000 0.000 0.212 135 L C 1.448 178.327 176.870 0.015 0.000 1.204 135 L CA -0.406 54.418 54.840 -0.026 0.000 0.843 135 L CB 0.362 42.405 42.059 -0.027 0.000 1.360 135 L HN 0.123 nan 8.230 nan 0.000 0.527 136 K N -0.039 120.267 120.400 -0.158 0.000 2.687 136 K HA -0.044 4.276 4.320 0.000 0.000 0.197 136 K C -0.257 176.440 176.600 0.161 0.000 1.018 136 K CA 0.376 56.640 56.287 -0.037 0.000 1.035 136 K CB -0.595 31.823 32.500 -0.137 0.000 0.834 136 K HN 0.316 nan 8.250 nan 0.000 0.496 137 Q N 0.589 120.497 119.800 0.180 0.000 2.311 137 Q HA -0.010 4.330 4.340 0.000 0.000 0.272 137 Q C 0.506 176.591 176.000 0.143 0.000 1.012 137 Q CA 0.104 55.998 55.803 0.150 0.000 0.891 137 Q CB 0.757 29.591 28.738 0.160 0.000 1.201 137 Q HN 0.212 nan 8.270 nan 0.000 0.391 138 E N 2.811 123.072 120.200 0.102 0.000 2.461 138 E HA -0.113 4.237 4.350 0.000 0.000 0.196 138 E C -0.223 176.396 176.600 0.031 0.000 1.129 138 E CA 0.020 56.456 56.400 0.060 0.000 0.902 138 E CB 0.242 29.981 29.700 0.066 0.000 0.963 138 E HN 0.545 nan 8.360 nan 0.000 0.503 139 N N 0.037 118.786 118.700 0.081 0.000 2.577 139 N HA 0.414 5.154 4.740 0.000 0.000 0.296 139 N C -0.704 174.785 175.510 -0.033 0.000 1.357 139 N CA 0.132 53.235 53.050 0.088 0.000 0.896 139 N CB 0.536 39.142 38.487 0.200 0.000 1.102 139 N HN 0.071 nan 8.380 nan 0.000 0.506 140 A N -0.117 122.747 122.820 0.074 0.000 2.435 140 A HA -0.125 4.195 4.320 0.000 0.000 0.686 140 A C -1.823 175.719 177.584 -0.070 0.000 0.138 140 A CA -0.192 51.855 52.037 0.016 0.000 0.025 140 A CB -1.936 16.990 19.000 -0.123 0.000 3.974 140 A HN 0.530 nan 8.150 nan 0.000 0.548 141 Y N 1.417 121.751 120.300 0.057 0.000 2.429 141 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 141 Y C 0.357 176.231 175.900 -0.043 0.000 1.004 141 Y CA -0.784 57.368 58.100 0.086 0.000 1.075 141 Y CB 1.851 40.378 38.460 0.112 0.000 1.214 141 Y HN 0.929 nan 8.280 nan 0.000 0.455 142 L N 3.766 124.986 121.223 -0.006 0.000 2.322 142 L HA 0.708 5.048 4.340 0.000 0.000 0.279 142 L C -1.618 175.160 176.870 -0.152 0.000 1.036 142 L CA -0.466 54.298 54.840 -0.126 0.000 0.807 142 L CB 0.887 42.761 42.059 -0.307 0.000 1.226 142 L HN 0.538 nan 8.230 nan 0.000 0.433 143 L N 6.130 127.222 121.223 -0.217 0.000 2.409 143 L HA 0.581 4.921 4.340 0.000 0.000 0.272 143 L C -0.877 175.783 176.870 -0.349 0.000 0.980 143 L CA 0.034 54.607 54.840 -0.445 0.000 0.826 143 L CB 1.845 43.329 42.059 -0.958 0.000 1.268 143 L HN 0.477 nan 8.230 nan 0.000 0.407 144 I N 3.191 123.677 120.570 -0.140 0.000 2.509 144 I HA 0.646 4.816 4.170 0.000 0.000 0.293 144 I C -0.433 175.778 176.117 0.157 0.000 1.020 144 I CA -0.632 60.689 61.300 0.036 0.000 1.088 144 I CB 2.099 40.086 38.000 -0.023 0.000 1.267 144 I HN 0.666 nan 8.210 nan 0.000 0.430 145 R N 4.804 125.434 120.500 0.217 0.000 2.837 145 R HA 0.749 5.089 4.340 0.000 0.000 0.271 145 R C -0.637 175.683 176.300 0.034 0.000 0.993 145 R CA -0.805 55.340 56.100 0.076 0.000 0.931 145 R CB 1.311 31.610 30.300 -0.000 0.000 1.206 145 R HN 0.404 nan 8.270 nan 0.000 0.474 146 R N 0.000 120.502 120.500 0.003 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.159 56.100 0.098 0.000 0.921 146 R CB 0.000 30.329 30.300 0.049 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535