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 3kkw_1_A DATA FIRST_RESID -18 DATA SEQUENCE SHHHHHHXXX XXXXXXXXXM QLSHRPAETG DLETVAGFPQ DRDELFYCYP DATA SEQUENCE KAIWPFSVAQ LAAAIAERRG STVAVHDGQV LGFANFYQWQ HGDFCALGNM DATA SEQUENCE MVAPAARGLG VARYLIGVME NLAREQYKAR LMKISCFNAN AAGLLLYTQL DATA SEQUENCE GYQPRAIAER HDPDGRRVAL IQMDKPLE 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 -18 S HA 0.000 nan 4.470 nan 0.000 0.327 -18 S C 0.000 174.551 174.600 -0.081 0.000 1.055 -18 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 -18 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 -17 H N 0.985 120.040 119.070 -0.025 0.000 2.456 -17 H HA -0.051 4.500 4.556 -0.007 0.000 0.296 -17 H C 0.818 175.967 175.328 -0.299 0.000 1.079 -17 H CA 1.931 57.884 56.048 -0.160 0.000 1.322 -17 H CB 0.261 29.893 29.762 -0.216 0.000 1.388 -17 H HN 0.830 nan 8.280 nan 0.000 0.538 -16 H N -1.476 117.615 119.070 0.036 0.000 2.652 -16 H HA 0.137 4.689 4.556 -0.007 0.000 0.274 -16 H C 0.109 175.408 175.328 -0.047 0.000 1.021 -16 H CA -0.134 55.906 56.048 -0.013 0.000 1.187 -16 H CB 0.278 30.015 29.762 -0.042 0.000 1.505 -16 H HN 0.324 nan 8.280 nan 0.000 0.530 -15 H N -0.611 118.494 119.070 0.059 0.000 2.652 -15 H HA -0.036 4.516 4.556 -0.007 0.000 0.349 -15 H C 1.178 176.488 175.328 -0.031 0.000 1.099 -15 H CA -0.081 55.978 56.048 0.017 0.000 1.417 -15 H CB 1.096 30.841 29.762 -0.029 0.000 1.457 -15 H HN 0.305 nan 8.280 nan 0.000 0.568 -14 H N 2.494 121.597 119.070 0.054 0.000 2.387 -14 H HA -0.145 4.407 4.556 -0.008 0.000 0.299 -14 H C 0.705 175.853 175.328 -0.300 0.000 1.099 -14 H CA 1.458 57.460 56.048 -0.077 0.000 1.315 -14 H CB -0.444 29.321 29.762 0.005 0.000 1.380 -14 H HN 0.828 nan 8.280 nan 0.000 0.513 -13 H N -0.619 118.287 119.070 -0.273 0.000 3.094 -13 H HA 0.246 4.798 4.556 -0.007 0.000 0.320 -13 H C -0.152 174.887 175.328 -0.482 0.000 1.000 -13 H CA 0.576 56.428 56.048 -0.326 0.000 1.413 -13 H CB -0.615 29.044 29.762 -0.170 0.000 1.405 -13 H HN 0.671 nan 8.280 nan 0.000 0.586 2 Q N 2.380 122.212 119.800 0.054 0.000 2.307 2 Q HA 0.710 5.046 4.340 -0.007 0.000 0.259 2 Q C -1.268 174.774 176.000 0.071 0.000 0.998 2 Q CA 0.168 56.007 55.803 0.059 0.000 0.923 2 Q CB 0.704 29.491 28.738 0.082 0.000 1.196 2 Q HN 0.734 nan 8.270 nan 0.000 0.416 3 L N 1.881 122.992 121.223 -0.186 0.000 2.342 3 L HA 0.789 5.124 4.340 -0.007 0.000 0.271 3 L C 0.478 177.179 176.870 -0.281 0.000 1.008 3 L CA -0.760 53.850 54.840 -0.383 0.000 0.818 3 L CB 2.679 44.114 42.059 -1.041 0.000 1.296 3 L HN 0.871 nan 8.230 nan 0.000 0.427 4 S N -0.573 115.080 115.700 -0.078 0.000 2.709 4 S HA 0.853 5.319 4.470 -0.007 0.000 0.302 4 S C -1.031 173.747 174.600 0.297 0.000 1.127 4 S CA -0.795 57.474 58.200 0.114 0.000 0.905 4 S CB 1.988 65.204 63.200 0.026 0.000 1.151 4 S HN 0.778 nan 8.310 nan 0.000 0.510 5 H N -1.540 117.667 119.070 0.227 0.000 2.985 5 H HA 0.907 5.460 4.556 -0.006 0.000 0.360 5 H C -0.709 174.680 175.328 0.103 0.000 1.221 5 H CA -1.104 55.058 56.048 0.190 0.000 1.121 5 H CB 1.351 31.226 29.762 0.189 0.000 1.854 5 H HN 1.053 nan 8.280 nan 0.000 0.551 6 R N -0.631 119.972 120.500 0.172 0.000 2.712 6 R HA 0.457 4.792 4.340 -0.007 0.000 0.272 6 R C -3.483 172.885 176.300 0.113 0.000 1.032 6 R CA -2.231 53.924 56.100 0.092 0.000 0.874 6 R CB 0.451 30.770 30.300 0.033 0.000 1.256 6 R HN 0.416 nan 8.270 nan 0.000 0.468 7 P HA 0.041 nan 4.420 nan 0.000 0.267 7 P C -0.499 176.844 177.300 0.071 0.000 1.200 7 P CA 0.078 63.208 63.100 0.050 0.000 0.772 7 P CB 0.597 32.315 31.700 0.030 0.000 0.855 8 A N 2.978 125.853 122.820 0.092 0.000 2.498 8 A HA 0.178 4.494 4.320 -0.007 0.000 0.239 8 A C 0.231 177.873 177.584 0.097 0.000 1.068 8 A CA 0.228 52.356 52.037 0.152 0.000 0.766 8 A CB -0.213 18.977 19.000 0.316 0.000 1.003 8 A HN 0.566 nan 8.150 nan 0.000 0.497 9 E N 0.554 120.800 120.200 0.076 0.000 2.336 9 E HA 0.344 4.690 4.350 -0.007 0.000 0.267 9 E C 0.443 177.055 176.600 0.020 0.000 0.906 9 E CA -0.645 55.779 56.400 0.040 0.000 0.781 9 E CB 1.587 31.305 29.700 0.030 0.000 1.261 9 E HN 0.610 nan 8.360 nan 0.000 0.436 10 T N 0.771 115.328 114.554 0.005 0.000 2.699 10 T HA -0.181 4.165 4.350 -0.007 0.000 0.268 10 T C 1.662 176.346 174.700 -0.028 0.000 1.036 10 T CA 1.694 63.784 62.100 -0.015 0.000 1.147 10 T CB -0.371 68.488 68.868 -0.015 0.000 0.862 10 T HN 0.739 nan 8.240 nan 0.000 0.446 11 G N 1.211 110.001 108.800 -0.017 0.000 2.470 11 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.220 11 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.220 11 G C 1.150 176.033 174.900 -0.029 0.000 1.121 11 G CA 0.649 45.736 45.100 -0.022 0.000 0.766 11 G HN 0.428 nan 8.290 nan 0.000 0.553 12 D N 0.353 120.738 120.400 -0.024 0.000 2.317 12 D HA 0.015 4.651 4.640 -0.007 0.000 0.211 12 D C 2.529 178.757 176.300 -0.119 0.000 0.966 12 D CA 0.129 54.106 54.000 -0.038 0.000 0.876 12 D CB 0.095 40.903 40.800 0.014 0.000 0.927 12 D HN 0.328 nan 8.370 nan 0.000 0.519 13 L N 0.526 121.672 121.223 -0.128 0.000 2.156 13 L HA -0.115 4.221 4.340 -0.007 0.000 0.208 13 L C 2.411 179.144 176.870 -0.228 0.000 1.095 13 L CA 0.794 55.512 54.840 -0.204 0.000 0.770 13 L CB -0.269 41.687 42.059 -0.171 0.000 0.914 13 L HN -0.077 nan 8.230 nan 0.000 0.439 14 E N 0.457 120.556 120.200 -0.169 0.000 2.077 14 E HA -0.175 4.170 4.350 -0.007 0.000 0.193 14 E C 2.013 178.508 176.600 -0.176 0.000 0.989 14 E CA 1.981 58.286 56.400 -0.158 0.000 0.800 14 E CB -0.108 29.529 29.700 -0.105 0.000 0.746 14 E HN 0.278 nan 8.360 nan 0.000 0.452 15 T N -0.152 114.296 114.554 -0.176 0.000 2.674 15 T HA -0.134 4.212 4.350 -0.007 0.000 0.265 15 T C 1.910 176.277 174.700 -0.555 0.000 1.039 15 T CA 1.631 63.614 62.100 -0.196 0.000 1.150 15 T CB -0.475 68.341 68.868 -0.087 0.000 0.864 15 T HN 0.025 nan 8.240 nan 0.000 0.427 16 V N 1.853 121.326 119.914 -0.735 0.000 2.332 16 V HA -0.168 3.947 4.120 -0.007 0.000 0.248 16 V C 2.853 178.545 176.094 -0.669 0.000 1.055 16 V CA 1.679 63.273 62.300 -1.178 0.000 1.038 16 V CB -1.189 30.153 31.823 -0.802 0.000 0.651 16 V HN 0.548 nan 8.190 nan 0.000 0.450 17 A N 0.400 123.015 122.820 -0.341 0.000 2.121 17 A HA 0.018 4.333 4.320 -0.007 0.000 0.218 17 A C 2.207 179.815 177.584 0.040 0.000 1.154 17 A CA 1.406 53.397 52.037 -0.077 0.000 0.679 17 A CB -0.761 18.038 19.000 -0.334 0.000 0.795 17 A HN 0.561 nan 8.150 nan 0.000 0.458 18 G N -1.873 106.890 108.800 -0.062 0.000 2.920 18 G HA2 0.127 4.083 3.960 -0.007 0.000 0.208 18 G HA3 0.127 4.083 3.960 -0.007 0.000 0.208 18 G C 1.000 176.066 174.900 0.277 0.000 1.159 18 G CA 0.298 45.447 45.100 0.083 0.000 0.784 18 G HN 0.365 nan 8.290 nan 0.000 0.535 19 F N 1.574 121.592 119.950 0.114 0.000 2.163 19 F HA 0.173 4.695 4.527 -0.008 0.000 0.297 19 F C -1.356 174.515 175.800 0.117 0.000 1.094 19 F CA -1.173 56.892 58.000 0.108 0.000 1.290 19 F CB -1.510 37.556 39.000 0.110 0.000 1.017 19 F HN -0.002 nan 8.300 nan 0.000 0.483 20 P HA 0.081 nan 4.420 nan 0.000 0.276 20 P C 0.399 177.892 177.300 0.321 0.000 1.253 20 P CA 0.289 63.532 63.100 0.238 0.000 0.766 20 P CB 0.622 32.406 31.700 0.140 0.000 0.845 21 Q N 1.626 121.572 119.800 0.243 0.000 2.384 21 Q HA 0.098 4.434 4.340 -0.007 0.000 0.207 21 Q C 0.036 176.140 176.000 0.173 0.000 0.904 21 Q CA 0.866 56.809 55.803 0.234 0.000 0.933 21 Q CB 0.185 28.998 28.738 0.125 0.000 1.077 21 Q HN 0.658 nan 8.270 nan 0.000 0.522 22 D N -3.168 117.225 120.400 -0.013 0.000 2.692 22 D HA 0.194 4.830 4.640 -0.007 0.000 0.290 22 D C 0.250 176.108 176.300 -0.736 0.000 1.281 22 D CA -0.704 52.967 54.000 -0.548 0.000 0.804 22 D CB 0.492 41.085 40.800 -0.346 0.000 1.331 22 D HN -0.290 nan 8.370 nan 0.000 0.432 23 R N -0.383 119.498 120.500 -1.032 0.000 2.105 23 R HA -0.090 4.245 4.340 -0.007 0.000 0.239 23 R C 0.741 176.823 176.300 -0.364 0.000 1.135 23 R CA 1.791 57.512 56.100 -0.630 0.000 0.967 23 R CB -0.363 29.584 30.300 -0.589 0.000 0.861 23 R HN 0.487 nan 8.270 nan 0.000 0.442 24 D N 0.563 120.710 120.400 -0.423 0.000 2.084 24 D HA -0.160 4.475 4.640 -0.007 0.000 0.194 24 D C 1.761 177.561 176.300 -0.834 0.000 0.990 24 D CA 1.255 54.911 54.000 -0.573 0.000 0.826 24 D CB -0.244 40.261 40.800 -0.491 0.000 0.971 24 D HN 0.330 nan 8.370 nan 0.000 0.453 25 E N 0.058 119.957 120.200 -0.502 0.000 2.085 25 E HA -0.184 4.162 4.350 -0.007 0.000 0.194 25 E C 2.136 178.661 176.600 -0.125 0.000 0.994 25 E CA 0.456 56.694 56.400 -0.269 0.000 0.801 25 E CB -0.143 29.539 29.700 -0.029 0.000 0.743 25 E HN 0.124 nan 8.360 nan 0.000 0.453 26 L N 0.423 121.607 121.223 -0.064 0.000 2.056 26 L HA -0.136 4.200 4.340 -0.007 0.000 0.207 26 L C 2.112 178.977 176.870 -0.010 0.000 1.078 26 L CA 1.465 56.286 54.840 -0.032 0.000 0.749 26 L CB -0.490 41.627 42.059 0.097 0.000 0.901 26 L HN 0.037 nan 8.230 nan 0.000 0.433 27 F N -0.972 118.863 119.950 -0.191 0.000 2.134 27 F HA -0.254 4.268 4.527 -0.007 0.000 0.299 27 F C 2.074 177.878 175.800 0.007 0.000 1.097 27 F CA 1.512 59.409 58.000 -0.171 0.000 1.264 27 F CB -0.478 38.328 39.000 -0.323 0.000 1.001 27 F HN 0.160 nan 8.300 nan 0.000 0.479 28 Y N -0.026 120.260 120.300 -0.024 0.000 2.224 28 Y HA -0.200 4.350 4.550 -0.000 0.000 0.289 28 Y C 2.931 178.901 175.900 0.116 0.000 1.146 28 Y CA 0.820 58.980 58.100 0.100 0.000 1.182 28 Y CB -1.756 36.800 38.460 0.159 0.000 0.983 28 Y HN 0.371 nan 8.280 nan 0.000 0.524 29 C N -3.436 116.000 119.300 0.227 0.000 2.865 29 C HA 0.278 4.734 4.460 -0.007 0.000 0.280 29 C C 0.363 175.449 174.990 0.160 0.000 1.255 29 C CA -0.179 58.948 59.018 0.182 0.000 1.705 29 C CB -0.916 26.931 27.740 0.178 0.000 2.080 29 C HN 0.379 nan 8.230 nan 0.000 0.591 30 Y N 1.993 122.265 120.300 -0.048 0.000 2.532 30 Y HA 0.366 4.911 4.550 -0.008 0.000 0.318 30 Y C -2.513 173.354 175.900 -0.055 0.000 1.138 30 Y CA -2.839 55.226 58.100 -0.058 0.000 1.306 30 Y CB 0.482 38.880 38.460 -0.102 0.000 1.106 30 Y HN 0.018 nan 8.280 nan 0.000 0.588 31 P HA -0.075 nan 4.420 nan 0.000 0.222 31 P C 0.743 178.165 177.300 0.202 0.000 1.147 31 P CA 1.352 64.424 63.100 -0.047 0.000 0.790 31 P CB 0.449 32.032 31.700 -0.194 0.000 0.780 32 K N -0.736 119.810 120.400 0.244 0.000 2.426 32 K HA 0.233 4.548 4.320 -0.007 0.000 0.193 32 K C 1.086 177.710 176.600 0.041 0.000 1.028 32 K CA -0.156 56.246 56.287 0.192 0.000 1.047 32 K CB 0.125 32.767 32.500 0.238 0.000 0.821 32 K HN 0.068 nan 8.250 nan 0.000 0.513 33 A N 1.605 124.300 122.820 -0.210 0.000 2.366 33 A HA 0.345 4.661 4.320 -0.007 0.000 0.249 33 A C 0.016 177.552 177.584 -0.080 0.000 1.084 33 A CA -0.141 51.661 52.037 -0.391 0.000 0.794 33 A CB 0.202 18.694 19.000 -0.847 0.000 1.034 33 A HN 0.153 nan 8.150 nan 0.000 0.491 34 I N 1.047 121.604 120.570 -0.023 0.000 2.441 34 I HA 0.208 4.373 4.170 -0.007 0.000 0.295 34 I C -0.209 175.973 176.117 0.108 0.000 0.994 34 I CA -0.442 60.892 61.300 0.058 0.000 1.144 34 I CB 1.510 39.533 38.000 0.039 0.000 1.314 34 I HN 0.784 nan 8.210 nan 0.000 0.445 35 W N 8.148 129.440 121.300 -0.014 0.000 2.272 35 W HA 0.347 5.002 4.660 -0.008 0.000 0.318 35 W C -2.177 174.345 176.519 0.004 0.000 1.255 35 W CA -1.335 56.011 57.345 0.001 0.000 1.200 35 W CB 1.008 30.452 29.460 -0.027 0.000 1.170 35 W HN 0.298 nan 8.180 nan 0.000 0.549 36 P HA 0.140 nan 4.420 nan 0.000 0.278 36 P C -0.724 176.281 177.300 -0.492 0.000 1.238 36 P CA -0.301 62.136 63.100 -1.105 0.000 0.794 36 P CB 0.925 32.141 31.700 -0.807 0.000 0.955 37 F N 1.836 121.343 119.950 -0.738 0.000 2.490 37 F HA 0.311 4.835 4.527 -0.005 0.000 0.336 37 F C 0.732 176.343 175.800 -0.315 0.000 1.178 37 F CA 0.346 58.109 58.000 -0.395 0.000 1.301 37 F CB 0.549 39.372 39.000 -0.295 0.000 1.175 37 F HN 0.520 nan 8.300 nan 0.000 0.593 38 S N 1.835 117.074 115.700 -0.768 0.000 2.596 38 S HA 0.438 4.904 4.470 -0.007 0.000 0.270 38 S C -0.067 174.092 174.600 -0.735 0.000 1.155 38 S CA -0.549 57.305 58.200 -0.578 0.000 0.827 38 S CB 1.155 64.146 63.200 -0.348 0.000 1.130 38 S HN 0.373 nan 8.310 nan 0.000 0.467 39 V N 1.494 121.135 119.914 -0.455 0.000 2.407 39 V HA -0.120 3.996 4.120 -0.007 0.000 0.248 39 V C 2.998 178.918 176.094 -0.291 0.000 1.055 39 V CA 2.560 64.641 62.300 -0.365 0.000 1.049 39 V CB -1.591 30.091 31.823 -0.234 0.000 0.662 39 V HN 1.024 nan 8.190 nan 0.000 0.455 40 A N -0.776 121.903 122.820 -0.235 0.000 1.933 40 A HA -0.278 4.037 4.320 -0.007 0.000 0.218 40 A C 2.194 179.700 177.584 -0.129 0.000 1.175 40 A CA 1.878 53.826 52.037 -0.148 0.000 0.628 40 A CB -0.433 18.502 19.000 -0.110 0.000 0.814 40 A HN 0.631 nan 8.150 nan 0.000 0.444 41 Q N -1.199 118.473 119.800 -0.214 0.000 2.119 41 Q HA -0.128 4.208 4.340 -0.007 0.000 0.201 41 Q C 2.086 178.138 176.000 0.085 0.000 0.972 41 Q CA 1.311 57.065 55.803 -0.082 0.000 0.847 41 Q CB -0.318 28.344 28.738 -0.127 0.000 0.903 41 Q HN 0.574 nan 8.270 nan 0.000 0.433 42 L N 0.859 121.963 121.223 -0.199 0.000 2.017 42 L HA -0.132 4.203 4.340 -0.007 0.000 0.208 42 L C 2.194 179.088 176.870 0.039 0.000 1.073 42 L CA 2.161 57.009 54.840 0.013 0.000 0.745 42 L CB -0.860 41.050 42.059 -0.249 0.000 0.894 42 L HN 0.123 nan 8.230 nan 0.000 0.432 43 A N -0.620 122.178 122.820 -0.036 0.000 1.933 43 A HA -0.105 4.211 4.320 -0.007 0.000 0.218 43 A C 2.436 180.051 177.584 0.052 0.000 1.175 43 A CA 1.783 53.820 52.037 -0.000 0.000 0.628 43 A CB -1.119 17.860 19.000 -0.034 0.000 0.814 43 A HN 0.591 nan 8.150 nan 0.000 0.444 44 A N -0.132 122.733 122.820 0.075 0.000 1.902 44 A HA 0.172 4.488 4.320 -0.007 0.000 0.217 44 A C 2.501 180.169 177.584 0.140 0.000 1.181 44 A CA 2.020 54.122 52.037 0.108 0.000 0.623 44 A CB -0.977 18.096 19.000 0.122 0.000 0.818 44 A HN 1.016 nan 8.150 nan 0.000 0.443 45 A N 0.094 123.020 122.820 0.176 0.000 1.877 45 A HA -0.098 4.217 4.320 -0.007 0.000 0.216 45 A C 2.115 179.762 177.584 0.106 0.000 1.186 45 A CA 1.532 53.628 52.037 0.098 0.000 0.620 45 A CB -0.671 18.279 19.000 -0.083 0.000 0.822 45 A HN 0.486 nan 8.150 nan 0.000 0.443 46 I N -0.087 120.560 120.570 0.128 0.000 2.194 46 I HA -0.342 3.823 4.170 -0.007 0.000 0.246 46 I C 2.945 179.114 176.117 0.087 0.000 1.093 46 I CA 1.213 62.591 61.300 0.130 0.000 1.355 46 I CB -0.331 37.755 38.000 0.144 0.000 1.046 46 I HN 0.374 nan 8.210 nan 0.000 0.413 47 A N 0.104 122.974 122.820 0.083 0.000 1.972 47 A HA -0.208 4.108 4.320 -0.007 0.000 0.219 47 A C 2.124 179.765 177.584 0.097 0.000 1.169 47 A CA 1.651 53.732 52.037 0.074 0.000 0.635 47 A CB -0.478 18.562 19.000 0.067 0.000 0.810 47 A HN 0.498 nan 8.150 nan 0.000 0.446 48 E N -1.091 119.186 120.200 0.127 0.000 2.474 48 E HA 0.060 4.406 4.350 -0.007 0.000 0.194 48 E C 0.740 177.504 176.600 0.273 0.000 1.041 48 E CA -0.054 56.456 56.400 0.183 0.000 0.874 48 E CB 0.267 30.070 29.700 0.172 0.000 0.914 48 E HN 0.507 nan 8.360 nan 0.000 0.498 49 R N -0.028 120.581 120.500 0.181 0.000 3.055 49 R HA 0.492 4.827 4.340 -0.007 0.000 0.231 49 R C -0.120 176.073 176.300 -0.177 0.000 1.443 49 R CA -0.849 55.350 56.100 0.166 0.000 1.063 49 R CB 1.135 31.538 30.300 0.172 0.000 1.514 49 R HN -0.172 nan 8.270 nan 0.000 0.510 50 R N -0.779 119.515 120.500 -0.344 0.000 2.795 50 R HA 0.343 4.679 4.340 -0.007 0.000 0.275 50 R C -0.047 176.118 176.300 -0.225 0.000 0.981 50 R CA -0.328 55.527 56.100 -0.408 0.000 0.917 50 R CB 1.706 31.501 30.300 -0.842 0.000 1.202 50 R HN 0.928 nan 8.270 nan 0.000 0.469 51 G N 0.949 109.644 108.800 -0.175 0.000 2.176 51 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.252 51 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.252 51 G C -0.264 174.429 174.900 -0.346 0.000 1.024 51 G CA 0.414 45.369 45.100 -0.241 0.000 0.755 51 G HN 0.432 nan 8.290 nan 0.000 0.507 52 S N 0.755 116.305 115.700 -0.250 0.000 2.515 52 S HA 0.509 4.974 4.470 -0.007 0.000 0.285 52 S C 0.550 174.999 174.600 -0.252 0.000 1.265 52 S CA 0.795 58.803 58.200 -0.320 0.000 1.079 52 S CB 0.907 64.071 63.200 -0.060 0.000 0.877 52 S HN 0.519 nan 8.310 nan 0.000 0.493 53 T N 2.821 117.136 114.554 -0.398 0.000 2.893 53 T HA 0.548 4.894 4.350 -0.007 0.000 0.293 53 T C -0.250 174.400 174.700 -0.083 0.000 1.027 53 T CA -0.746 61.252 62.100 -0.170 0.000 0.988 53 T CB 1.477 70.230 68.868 -0.192 0.000 1.043 53 T HN 0.474 nan 8.240 nan 0.000 0.461 54 V N -0.064 119.916 119.914 0.111 0.000 2.667 54 V HA 1.010 5.126 4.120 -0.007 0.000 0.308 54 V C -0.116 176.124 176.094 0.242 0.000 1.048 54 V CA -1.267 61.167 62.300 0.222 0.000 0.928 54 V CB 1.231 33.208 31.823 0.258 0.000 1.004 54 V HN 1.089 nan 8.190 nan 0.000 0.444 55 A N 3.368 126.355 122.820 0.277 0.000 2.305 55 A HA 0.854 5.169 4.320 -0.007 0.000 0.322 55 A C -0.542 177.174 177.584 0.221 0.000 1.187 55 A CA -0.633 51.589 52.037 0.307 0.000 0.825 55 A CB 1.347 20.556 19.000 0.349 0.000 1.164 55 A HN 1.241 nan 8.150 nan 0.000 0.498 56 V N 2.658 122.672 119.914 0.167 0.000 2.540 56 V HA 0.519 4.634 4.120 -0.007 0.000 0.302 56 V C -0.689 175.468 176.094 0.105 0.000 1.035 56 V CA -0.402 61.972 62.300 0.124 0.000 0.873 56 V CB 1.643 33.522 31.823 0.093 0.000 0.992 56 V HN 1.077 nan 8.190 nan 0.000 0.428 57 H N 2.841 121.909 119.070 -0.003 0.000 2.771 57 H HA 0.475 5.027 4.556 -0.007 0.000 0.361 57 H C -0.105 175.215 175.328 -0.013 0.000 1.108 57 H CA -0.249 55.779 56.048 -0.034 0.000 1.201 57 H CB 1.597 31.325 29.762 -0.056 0.000 1.681 57 H HN 0.672 nan 8.280 nan 0.000 0.534 58 D N 3.652 123.672 120.400 -0.633 0.000 2.701 58 D HA -0.159 4.477 4.640 -0.007 0.000 0.235 58 D C 0.951 177.136 176.300 -0.192 0.000 1.155 58 D CA 2.347 56.051 54.000 -0.494 0.000 0.649 58 D CB -1.311 39.093 40.800 -0.660 0.000 1.050 58 D HN 1.307 nan 8.370 nan 0.000 0.425 59 G N -0.053 108.679 108.800 -0.112 0.000 2.198 59 G HA2 -0.320 3.635 3.960 -0.007 0.000 0.260 59 G HA3 -0.320 3.635 3.960 -0.007 0.000 0.260 59 G C 0.036 174.936 174.900 0.001 0.000 1.025 59 G CA 0.698 45.773 45.100 -0.041 0.000 0.769 59 G HN 0.610 nan 8.290 nan 0.000 0.507 60 Q N -0.998 118.818 119.800 0.027 0.000 2.347 60 Q HA 0.535 4.870 4.340 -0.007 0.000 0.271 60 Q C -0.299 175.776 176.000 0.125 0.000 1.064 60 Q CA -1.038 54.812 55.803 0.078 0.000 0.800 60 Q CB 3.015 31.805 28.738 0.087 0.000 1.304 60 Q HN 0.115 nan 8.270 nan 0.000 0.438 61 V N 4.447 124.458 119.914 0.163 0.000 2.421 61 V HA 0.022 4.137 4.120 -0.007 0.000 0.271 61 V C 0.801 177.107 176.094 0.352 0.000 1.031 61 V CA 0.696 63.140 62.300 0.240 0.000 1.032 61 V CB 0.088 32.044 31.823 0.223 0.000 1.009 61 V HN 0.757 nan 8.190 nan 0.000 0.477 62 L N 4.223 125.612 121.223 0.276 0.000 2.672 62 L HA 0.494 4.829 4.340 -0.007 0.000 0.236 62 L C 1.003 177.911 176.870 0.063 0.000 1.092 62 L CA 0.418 55.327 54.840 0.116 0.000 0.887 62 L CB 0.541 42.631 42.059 0.051 0.000 1.168 62 L HN 0.749 nan 8.230 nan 0.000 0.502 63 G N -0.539 108.451 108.800 0.315 0.000 2.704 63 G HA2 0.523 4.478 3.960 -0.007 0.000 0.293 63 G HA3 0.523 4.478 3.960 -0.007 0.000 0.293 63 G C -2.239 172.960 174.900 0.498 0.000 1.421 63 G CA -0.267 45.047 45.100 0.357 0.000 0.870 63 G HN -0.187 nan 8.290 nan 0.000 0.492 64 F N 0.565 120.687 119.950 0.287 0.000 2.608 64 F HA 0.813 5.336 4.527 -0.007 0.000 0.309 64 F C -0.498 175.374 175.800 0.121 0.000 1.103 64 F CA -0.231 57.883 58.000 0.192 0.000 0.954 64 F CB 2.153 41.269 39.000 0.194 0.000 1.267 64 F HN 1.032 nan 8.300 nan 0.000 0.444 65 A N 3.728 126.148 122.820 -0.666 0.000 2.610 65 A HA 0.779 5.095 4.320 -0.007 0.000 0.291 65 A C -1.875 175.250 177.584 -0.765 0.000 1.086 65 A CA -0.559 51.175 52.037 -0.506 0.000 0.677 65 A CB 1.783 20.635 19.000 -0.247 0.000 1.278 65 A HN 1.114 nan 8.150 nan 0.000 0.414 66 N N -1.386 117.027 118.700 -0.478 0.000 3.243 66 N HA 0.738 5.473 4.740 -0.007 0.000 0.280 66 N C -1.546 173.776 175.510 -0.313 0.000 1.545 66 N CA -0.735 52.036 53.050 -0.465 0.000 0.854 66 N CB 0.304 38.621 38.487 -0.283 0.000 1.612 66 N HN 0.299 nan 8.380 nan 0.000 0.577 67 F N 0.574 120.496 119.950 -0.047 0.000 2.436 67 F HA 0.356 4.877 4.527 -0.009 0.000 0.340 67 F C 0.668 176.591 175.800 0.205 0.000 1.113 67 F CA -0.988 57.019 58.000 0.011 0.000 1.022 67 F CB 0.980 39.923 39.000 -0.094 0.000 1.128 67 F HN 0.692 nan 8.300 nan 0.000 0.466 68 Y N -0.879 119.620 120.300 0.332 0.000 2.458 68 Y HA 0.469 5.011 4.550 -0.012 0.000 0.254 68 Y C -0.149 175.877 175.900 0.211 0.000 1.120 68 Y CA -0.233 58.042 58.100 0.292 0.000 1.282 68 Y CB 0.082 38.619 38.460 0.128 0.000 1.109 68 Y HN 0.464 nan 8.280 nan 0.000 0.526 69 Q N 0.610 120.238 119.800 -0.287 0.000 2.389 69 Q HA 0.429 4.764 4.340 -0.007 0.000 0.277 69 Q C -2.025 173.773 176.000 -0.337 0.000 1.082 69 Q CA -0.920 54.622 55.803 -0.435 0.000 0.810 69 Q CB 2.473 30.980 28.738 -0.385 0.000 1.374 69 Q HN 0.460 nan 8.270 nan 0.000 0.422 70 W N 0.479 121.418 121.300 -0.602 0.000 3.439 70 W HA 0.537 5.192 4.660 -0.008 0.000 0.323 70 W C -1.607 174.512 176.519 -0.666 0.000 1.174 70 W CA -0.641 56.204 57.345 -0.833 0.000 1.224 70 W CB 1.155 30.031 29.460 -0.974 0.000 1.348 70 W HN 0.238 nan 8.180 nan 0.000 0.498 71 Q N 3.528 122.937 119.800 -0.651 0.000 2.350 71 Q HA 0.096 4.432 4.340 -0.007 0.000 0.255 71 Q C -1.180 174.714 176.000 -0.175 0.000 0.951 71 Q CA -0.918 54.619 55.803 -0.443 0.000 0.751 71 Q CB 1.906 30.236 28.738 -0.680 0.000 1.296 71 Q HN 0.861 nan 8.270 nan 0.000 0.453 72 H N 0.495 119.555 119.070 -0.017 0.000 3.034 72 H HA 0.211 4.763 4.556 -0.006 0.000 0.324 72 H C 1.407 176.737 175.328 0.003 0.000 1.015 72 H CA 2.620 58.708 56.048 0.067 0.000 1.429 72 H CB 0.517 30.334 29.762 0.092 0.000 1.429 72 H HN 0.947 nan 8.280 nan 0.000 0.585 73 G N 3.545 112.157 108.800 -0.314 0.000 2.179 73 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.260 73 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.260 73 G C 0.700 175.559 174.900 -0.067 0.000 0.977 73 G CA 0.766 45.782 45.100 -0.141 0.000 0.641 73 G HN 0.695 nan 8.290 nan 0.000 0.533 74 D N -0.799 119.556 120.400 -0.074 0.000 3.045 74 D HA 0.472 5.107 4.640 -0.007 0.000 0.196 74 D C 0.499 176.845 176.300 0.076 0.000 1.520 74 D CA 1.278 55.291 54.000 0.021 0.000 1.466 74 D CB 0.364 41.198 40.800 0.057 0.000 1.152 74 D HN 0.776 nan 8.370 nan 0.000 0.254 75 F N -0.386 119.482 119.950 -0.137 0.000 2.686 75 F HA 0.671 5.201 4.527 0.007 0.000 0.311 75 F C -1.398 174.237 175.800 -0.276 0.000 1.128 75 F CA -1.389 56.504 58.000 -0.179 0.000 0.946 75 F CB 1.118 40.024 39.000 -0.158 0.000 1.336 75 F HN 0.060 nan 8.300 nan 0.000 0.457 76 C N 1.608 120.758 119.300 -0.251 0.000 2.707 76 C HA 0.957 5.412 4.460 -0.007 0.000 0.313 76 C C -0.170 174.758 174.990 -0.104 0.000 1.209 76 C CA -0.442 58.263 59.018 -0.523 0.000 1.635 76 C CB 1.301 28.319 27.740 -1.203 0.000 2.206 76 C HN 1.108 nan 8.230 nan 0.000 0.485 77 A N 1.729 124.443 122.820 -0.177 0.000 2.304 77 A HA 0.699 5.015 4.320 -0.007 0.000 0.314 77 A C -0.911 176.634 177.584 -0.065 0.000 1.187 77 A CA -0.340 51.586 52.037 -0.185 0.000 0.810 77 A CB 0.617 19.290 19.000 -0.546 0.000 1.183 77 A HN 0.905 nan 8.150 nan 0.000 0.487 78 L N 2.945 124.244 121.223 0.127 0.000 2.367 78 L HA 0.672 5.007 4.340 -0.007 0.000 0.275 78 L C 0.543 177.613 176.870 0.332 0.000 1.129 78 L CA 0.905 55.877 54.840 0.220 0.000 0.839 78 L CB 0.991 43.081 42.059 0.052 0.000 1.133 78 L HN 0.788 nan 8.230 nan 0.000 0.453 79 G N 2.217 111.203 108.800 0.312 0.000 2.733 79 G HA2 0.260 4.215 3.960 -0.007 0.000 0.288 79 G HA3 0.260 4.215 3.960 -0.007 0.000 0.288 79 G C -0.460 174.498 174.900 0.098 0.000 1.373 79 G CA -0.628 44.611 45.100 0.231 0.000 0.895 79 G HN 0.762 nan 8.290 nan 0.000 0.479 80 N N -1.385 117.358 118.700 0.071 0.000 2.716 80 N HA -0.199 4.536 4.740 -0.007 0.000 0.250 80 N C 0.297 175.953 175.510 0.243 0.000 1.033 80 N CA 0.431 53.579 53.050 0.163 0.000 0.727 80 N CB -0.687 37.960 38.487 0.267 0.000 0.950 80 N HN 0.470 nan 8.380 nan 0.000 0.541 81 M N 1.512 121.222 119.600 0.183 0.000 2.220 81 M HA 0.268 4.744 4.480 -0.007 0.000 0.343 81 M C -0.557 175.893 176.300 0.251 0.000 1.470 81 M CA 0.800 56.217 55.300 0.196 0.000 1.161 81 M CB 0.289 32.996 32.600 0.178 0.000 1.737 81 M HN 0.090 nan 8.290 nan 0.000 0.464 82 M N 4.806 124.602 119.600 0.327 0.000 2.393 82 M HA 0.637 5.112 4.480 -0.007 0.000 0.299 82 M C -1.405 175.085 176.300 0.317 0.000 1.103 82 M CA -0.929 54.595 55.300 0.373 0.000 0.910 82 M CB 2.343 35.262 32.600 0.532 0.000 1.659 82 M HN 0.333 nan 8.290 nan 0.000 0.445 83 V N 1.526 121.483 119.914 0.071 0.000 2.709 83 V HA 0.666 4.781 4.120 -0.007 0.000 0.308 83 V C 0.016 175.685 176.094 -0.709 0.000 1.062 83 V CA -1.100 61.048 62.300 -0.253 0.000 0.901 83 V CB 1.905 33.667 31.823 -0.102 0.000 1.003 83 V HN 0.996 nan 8.190 nan 0.000 0.425 84 A N 6.299 128.369 122.820 -1.251 0.000 2.531 84 A HA 0.375 4.690 4.320 -0.007 0.000 0.236 84 A C -1.026 176.351 177.584 -0.346 0.000 1.062 84 A CA -0.558 50.855 52.037 -1.040 0.000 0.760 84 A CB -0.063 18.562 19.000 -0.625 0.000 0.995 84 A HN 0.723 nan 8.150 nan 0.000 0.501 85 P HA -0.099 nan 4.420 nan 0.000 0.223 85 P C 1.063 178.342 177.300 -0.035 0.000 1.151 85 P CA 1.663 64.736 63.100 -0.046 0.000 0.787 85 P CB 0.135 31.851 31.700 0.027 0.000 0.788 86 A N -0.166 122.632 122.820 -0.036 0.000 2.208 86 A HA 0.343 4.658 4.320 -0.007 0.000 0.209 86 A C 1.891 179.456 177.584 -0.031 0.000 1.161 86 A CA 0.964 52.991 52.037 -0.017 0.000 0.782 86 A CB -0.620 18.384 19.000 0.007 0.000 0.816 86 A HN 0.212 nan 8.150 nan 0.000 0.477 87 A N -0.204 122.576 122.820 -0.067 0.000 2.631 87 A HA 0.377 4.693 4.320 -0.007 0.000 0.294 87 A C 0.317 177.857 177.584 -0.074 0.000 1.156 87 A CA -0.571 51.424 52.037 -0.069 0.000 0.963 87 A CB 0.105 19.057 19.000 -0.080 0.000 1.202 87 A HN 0.199 nan 8.150 nan 0.000 0.523 88 R N -0.284 120.180 120.500 -0.060 0.000 2.491 88 R HA 0.395 4.731 4.340 -0.007 0.000 0.283 88 R C 1.171 177.450 176.300 -0.036 0.000 1.072 88 R CA 0.694 56.767 56.100 -0.046 0.000 1.048 88 R CB 0.300 30.582 30.300 -0.030 0.000 0.983 88 R HN 0.980 nan 8.270 nan 0.000 0.450 89 G N 1.786 110.565 108.800 -0.035 0.000 2.148 89 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.254 89 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.254 89 G C 0.455 175.335 174.900 -0.033 0.000 0.981 89 G CA 0.218 45.300 45.100 -0.031 0.000 0.670 89 G HN 0.534 nan 8.290 nan 0.000 0.528 90 L N -0.285 120.912 121.223 -0.042 0.000 2.700 90 L HA 0.462 4.798 4.340 -0.007 0.000 0.234 90 L C 1.955 178.792 176.870 -0.056 0.000 1.156 90 L CA 0.528 55.334 54.840 -0.057 0.000 0.946 90 L CB 0.070 42.080 42.059 -0.082 0.000 1.216 90 L HN 0.922 nan 8.230 nan 0.000 0.493 91 G N -0.350 108.435 108.800 -0.026 0.000 2.157 91 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.239 91 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.239 91 G C 0.657 175.583 174.900 0.043 0.000 0.982 91 G CA 0.326 45.429 45.100 0.005 0.000 0.650 91 G HN 0.083 nan 8.290 nan 0.000 0.527 92 V N 0.647 120.575 119.914 0.023 0.000 2.323 92 V HA 0.049 4.165 4.120 -0.007 0.000 0.244 92 V C 3.175 179.349 176.094 0.134 0.000 1.041 92 V CA 3.000 65.344 62.300 0.074 0.000 1.025 92 V CB -0.891 30.948 31.823 0.026 0.000 0.656 92 V HN 0.877 nan 8.190 nan 0.000 0.451 93 A N 0.250 123.119 122.820 0.081 0.000 1.898 93 A HA -0.235 4.081 4.320 -0.007 0.000 0.216 93 A C 2.411 180.051 177.584 0.094 0.000 1.181 93 A CA 1.943 54.031 52.037 0.086 0.000 0.620 93 A CB -0.580 18.449 19.000 0.049 0.000 0.819 93 A HN 0.492 nan 8.150 nan 0.000 0.442 94 R N -1.769 118.783 120.500 0.087 0.000 2.091 94 R HA -0.227 4.109 4.340 -0.007 0.000 0.238 94 R C 2.073 178.441 176.300 0.113 0.000 1.136 94 R CA 2.145 58.302 56.100 0.094 0.000 0.959 94 R CB -0.599 29.748 30.300 0.078 0.000 0.856 94 R HN 0.593 nan 8.270 nan 0.000 0.437 95 Y N 0.887 121.203 120.300 0.026 0.000 2.114 95 Y HA -0.238 4.308 4.550 -0.007 0.000 0.284 95 Y C 1.968 177.877 175.900 0.015 0.000 1.143 95 Y CA 1.762 59.878 58.100 0.026 0.000 1.135 95 Y CB -0.450 38.027 38.460 0.029 0.000 0.980 95 Y HN 0.165 nan 8.280 nan 0.000 0.499 96 L N 0.351 121.555 121.223 -0.032 0.000 2.093 96 L HA -0.118 4.217 4.340 -0.007 0.000 0.208 96 L C 2.181 178.956 176.870 -0.159 0.000 1.085 96 L CA 1.514 56.261 54.840 -0.155 0.000 0.755 96 L CB -0.805 41.277 42.059 0.038 0.000 0.904 96 L HN 0.385 nan 8.230 nan 0.000 0.435 97 I N -0.721 119.821 120.570 -0.046 0.000 2.208 97 I HA -0.249 3.917 4.170 -0.007 0.000 0.245 97 I C 2.448 178.552 176.117 -0.023 0.000 1.097 97 I CA 1.393 62.694 61.300 0.002 0.000 1.363 97 I CB -1.067 36.986 38.000 0.088 0.000 1.051 97 I HN 0.390 nan 8.210 nan 0.000 0.413 98 G N 0.378 109.134 108.800 -0.073 0.000 2.418 98 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.217 98 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.217 98 G C 1.714 176.508 174.900 -0.176 0.000 1.158 98 G CA 0.862 45.907 45.100 -0.091 0.000 0.771 98 G HN 0.252 nan 8.290 nan 0.000 0.545 99 V N 1.272 120.973 119.914 -0.354 0.000 2.343 99 V HA -0.174 3.941 4.120 -0.007 0.000 0.247 99 V C 2.942 178.888 176.094 -0.248 0.000 1.051 99 V CA 1.716 63.758 62.300 -0.430 0.000 1.036 99 V CB -0.325 31.050 31.823 -0.747 0.000 0.654 99 V HN 0.279 nan 8.190 nan 0.000 0.451 100 M N -0.625 118.869 119.600 -0.177 0.000 2.175 100 M HA -0.112 4.364 4.480 -0.007 0.000 0.264 100 M C 2.110 178.499 176.300 0.150 0.000 1.063 100 M CA 1.404 56.671 55.300 -0.056 0.000 1.119 100 M CB -1.185 31.348 32.600 -0.110 0.000 1.377 100 M HN 0.448 nan 8.290 nan 0.000 0.415 101 E N 0.369 120.622 120.200 0.088 0.000 2.051 101 E HA -0.190 4.155 4.350 -0.007 0.000 0.192 101 E C 1.844 178.483 176.600 0.065 0.000 0.991 101 E CA 1.082 57.540 56.400 0.098 0.000 0.799 101 E CB -0.151 29.591 29.700 0.070 0.000 0.748 101 E HN 0.477 nan 8.360 nan 0.000 0.449 102 N N 0.843 119.553 118.700 0.017 0.000 2.120 102 N HA -0.159 4.577 4.740 -0.007 0.000 0.188 102 N C 1.832 177.369 175.510 0.046 0.000 1.024 102 N CA 0.681 53.737 53.050 0.010 0.000 0.852 102 N CB -0.336 38.135 38.487 -0.027 0.000 1.003 102 N HN 0.085 nan 8.380 nan 0.000 0.424 103 L N 1.051 122.321 121.223 0.079 0.000 2.046 103 L HA -0.036 4.300 4.340 -0.007 0.000 0.208 103 L C 2.074 179.102 176.870 0.263 0.000 1.077 103 L CA 1.586 56.523 54.840 0.162 0.000 0.747 103 L CB -0.936 41.234 42.059 0.185 0.000 0.896 103 L HN 0.137 nan 8.230 nan 0.000 0.432 104 A N -0.497 122.499 122.820 0.293 0.000 1.883 104 A HA -0.230 4.085 4.320 -0.007 0.000 0.217 104 A C 2.451 180.077 177.584 0.070 0.000 1.186 104 A CA 1.861 53.975 52.037 0.130 0.000 0.624 104 A CB -0.567 18.402 19.000 -0.051 0.000 0.822 104 A HN 0.491 nan 8.150 nan 0.000 0.444 105 R N -0.614 119.911 120.500 0.042 0.000 2.073 105 R HA -0.141 4.195 4.340 -0.007 0.000 0.234 105 R C 2.189 178.482 176.300 -0.012 0.000 1.134 105 R CA 1.853 57.953 56.100 0.000 0.000 0.952 105 R CB -0.272 30.029 30.300 0.001 0.000 0.850 105 R HN 0.708 nan 8.270 nan 0.000 0.433 106 E N -0.158 120.044 120.200 0.005 0.000 2.060 106 E HA -0.148 4.198 4.350 -0.007 0.000 0.189 106 E C 2.054 178.624 176.600 -0.050 0.000 0.974 106 E CA 0.634 57.024 56.400 -0.015 0.000 0.808 106 E CB 0.084 29.783 29.700 -0.001 0.000 0.768 106 E HN 0.275 nan 8.360 nan 0.000 0.453 107 Q N -0.348 119.407 119.800 -0.075 0.000 2.123 107 Q HA -0.091 4.244 4.340 -0.007 0.000 0.196 107 Q C 1.011 176.776 176.000 -0.391 0.000 0.958 107 Q CA 1.118 56.773 55.803 -0.246 0.000 0.841 107 Q CB 0.224 28.749 28.738 -0.356 0.000 0.915 107 Q HN 0.310 nan 8.270 nan 0.000 0.455 108 Y N 0.145 120.391 120.300 -0.090 0.000 2.458 108 Y HA 0.212 4.759 4.550 -0.005 0.000 0.256 108 Y C -0.043 175.542 175.900 -0.525 0.000 1.159 108 Y CA -0.154 57.812 58.100 -0.223 0.000 1.261 108 Y CB 0.948 39.281 38.460 -0.211 0.000 1.119 108 Y HN -0.075 nan 8.280 nan 0.000 0.524 109 K N -0.480 119.767 120.400 -0.255 0.000 3.035 109 K HA -0.204 4.112 4.320 -0.007 0.000 0.262 109 K C 0.111 176.601 176.600 -0.183 0.000 1.024 109 K CA 0.807 56.950 56.287 -0.240 0.000 0.748 109 K CB -2.063 30.238 32.500 -0.332 0.000 1.247 109 K HN 0.327 nan 8.250 nan 0.000 0.482 110 A N 0.569 123.319 122.820 -0.116 0.000 2.425 110 A HA 0.376 4.691 4.320 -0.007 0.000 0.249 110 A C 1.219 178.771 177.584 -0.054 0.000 1.084 110 A CA -0.036 51.947 52.037 -0.090 0.000 0.781 110 A CB 0.393 19.332 19.000 -0.102 0.000 1.019 110 A HN 0.305 nan 8.150 nan 0.000 0.490 111 R N -0.273 120.209 120.500 -0.030 0.000 2.290 111 R HA 0.367 4.703 4.340 -0.007 0.000 0.197 111 R C -0.414 175.875 176.300 -0.020 0.000 0.913 111 R CA 0.353 56.439 56.100 -0.023 0.000 1.040 111 R CB 0.018 30.308 30.300 -0.017 0.000 0.992 111 R HN 0.585 nan 8.270 nan 0.000 0.500 112 L N -0.365 120.861 121.223 0.005 0.000 2.445 112 L HA 0.545 4.880 4.340 -0.007 0.000 0.262 112 L C -1.622 175.273 176.870 0.042 0.000 0.974 112 L CA -0.883 53.960 54.840 0.005 0.000 0.822 112 L CB 1.929 43.990 42.059 0.004 0.000 1.339 112 L HN -0.090 nan 8.230 nan 0.000 0.409 113 M N 3.934 123.557 119.600 0.039 0.000 2.205 113 M HA 0.506 4.981 4.480 -0.007 0.000 0.344 113 M C -1.265 175.127 176.300 0.152 0.000 1.085 113 M CA -0.028 55.343 55.300 0.119 0.000 1.001 113 M CB 1.132 33.864 32.600 0.221 0.000 1.626 113 M HN 0.412 nan 8.290 nan 0.000 0.442 114 K N 5.692 126.143 120.400 0.086 0.000 2.156 114 K HA 0.687 5.003 4.320 -0.007 0.000 0.271 114 K C -1.190 175.390 176.600 -0.033 0.000 0.995 114 K CA -0.372 55.917 56.287 0.003 0.000 0.890 114 K CB 1.358 33.788 32.500 -0.117 0.000 1.073 114 K HN 0.683 nan 8.250 nan 0.000 0.454 115 I N 1.263 121.756 120.570 -0.129 0.000 2.569 115 I HA 0.191 4.357 4.170 -0.007 0.000 0.290 115 I C -0.684 175.274 176.117 -0.265 0.000 1.088 115 I CA -0.675 60.428 61.300 -0.327 0.000 1.047 115 I CB 2.377 39.863 38.000 -0.856 0.000 1.237 115 I HN 0.479 nan 8.210 nan 0.000 0.421 116 S N 4.052 119.624 115.700 -0.213 0.000 2.473 116 S HA 0.519 4.985 4.470 -0.007 0.000 0.307 116 S C -1.080 173.356 174.600 -0.273 0.000 1.094 116 S CA -0.536 57.532 58.200 -0.220 0.000 1.070 116 S CB 1.852 64.932 63.200 -0.199 0.000 1.019 116 S HN 0.691 nan 8.310 nan 0.000 0.480 117 C N 4.208 123.363 119.300 -0.241 0.000 2.482 117 C HA 0.691 5.147 4.460 -0.007 0.000 0.317 117 C C -0.827 174.025 174.990 -0.229 0.000 1.197 117 C CA -1.077 57.847 59.018 -0.157 0.000 1.432 117 C CB -0.485 27.297 27.740 0.070 0.000 2.062 117 C HN 0.815 nan 8.230 nan 0.000 0.471 118 F N 5.627 125.533 119.950 -0.074 0.000 2.506 118 F HA 0.198 4.727 4.527 0.003 0.000 0.351 118 F C 2.137 177.882 175.800 -0.092 0.000 1.136 118 F CA 0.375 58.348 58.000 -0.045 0.000 1.298 118 F CB 0.654 39.687 39.000 0.055 0.000 1.145 118 F HN 0.748 nan 8.300 nan 0.000 0.593 119 N N 1.918 120.729 118.700 0.186 0.000 2.205 119 N HA -0.228 4.508 4.740 -0.007 0.000 0.186 119 N C 1.522 177.052 175.510 0.034 0.000 1.015 119 N CA 1.473 54.572 53.050 0.083 0.000 0.862 119 N CB -0.490 38.058 38.487 0.101 0.000 0.986 119 N HN 0.626 nan 8.380 nan 0.000 0.429 120 A N 0.634 123.484 122.820 0.049 0.000 2.119 120 A HA -0.072 4.244 4.320 -0.007 0.000 0.217 120 A C 1.258 178.759 177.584 -0.138 0.000 1.153 120 A CA 0.480 52.530 52.037 0.023 0.000 0.692 120 A CB -0.511 18.601 19.000 0.187 0.000 0.799 120 A HN 0.345 nan 8.150 nan 0.000 0.458 121 N N 0.736 119.199 118.700 -0.395 0.000 2.968 121 N HA 0.387 5.122 4.740 -0.007 0.000 0.271 121 N C 0.958 176.350 175.510 -0.197 0.000 1.174 121 N CA 0.453 53.215 53.050 -0.479 0.000 1.096 121 N CB 0.226 38.226 38.487 -0.810 0.000 1.403 121 N HN 0.220 nan 8.380 nan 0.000 0.522 122 A N 2.474 125.230 122.820 -0.108 0.000 1.940 122 A HA -0.122 4.194 4.320 -0.007 0.000 0.219 122 A C 2.180 179.710 177.584 -0.089 0.000 1.176 122 A CA 1.794 53.789 52.037 -0.070 0.000 0.631 122 A CB -0.782 18.197 19.000 -0.035 0.000 0.814 122 A HN 0.599 nan 8.150 nan 0.000 0.446 123 A N -0.510 122.255 122.820 -0.091 0.000 1.908 123 A HA 0.096 4.411 4.320 -0.007 0.000 0.218 123 A C 2.417 179.877 177.584 -0.208 0.000 1.181 123 A CA 2.012 53.983 52.037 -0.111 0.000 0.627 123 A CB -1.385 17.572 19.000 -0.071 0.000 0.818 123 A HN 0.734 nan 8.150 nan 0.000 0.445 124 G N -0.201 108.449 108.800 -0.250 0.000 2.421 124 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.216 124 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.216 124 G C 1.564 176.152 174.900 -0.520 0.000 1.171 124 G CA 1.019 45.822 45.100 -0.495 0.000 0.775 124 G HN 0.429 nan 8.290 nan 0.000 0.543 125 L N -0.042 121.074 121.223 -0.178 0.000 2.046 125 L HA -0.038 4.298 4.340 -0.007 0.000 0.208 125 L C 2.921 179.753 176.870 -0.063 0.000 1.077 125 L CA 0.653 55.467 54.840 -0.043 0.000 0.747 125 L CB -0.384 41.664 42.059 -0.017 0.000 0.896 125 L HN 0.189 nan 8.230 nan 0.000 0.432 126 L N -0.974 120.188 121.223 -0.101 0.000 2.056 126 L HA -0.217 4.119 4.340 -0.007 0.000 0.207 126 L C 2.548 179.364 176.870 -0.090 0.000 1.078 126 L CA 0.635 55.433 54.840 -0.070 0.000 0.749 126 L CB -0.478 41.545 42.059 -0.061 0.000 0.901 126 L HN 0.247 nan 8.230 nan 0.000 0.433 127 L N -0.707 120.393 121.223 -0.205 0.000 1.994 127 L HA -0.243 4.093 4.340 -0.007 0.000 0.208 127 L C 2.527 179.337 176.870 -0.101 0.000 1.071 127 L CA 1.957 56.672 54.840 -0.209 0.000 0.745 127 L CB -0.730 41.108 42.059 -0.368 0.000 0.892 127 L HN 0.100 nan 8.230 nan 0.000 0.431 128 Y N -0.240 120.051 120.300 -0.014 0.000 2.224 128 Y HA -0.178 4.363 4.550 -0.014 0.000 0.289 128 Y C 2.654 178.640 175.900 0.144 0.000 1.146 128 Y CA 1.435 59.532 58.100 -0.005 0.000 1.182 128 Y CB -1.868 36.494 38.460 -0.164 0.000 0.983 128 Y HN 0.188 nan 8.280 nan 0.000 0.524 129 T N -0.073 114.595 114.554 0.190 0.000 2.684 129 T HA -0.238 4.108 4.350 -0.007 0.000 0.267 129 T C 1.817 176.586 174.700 0.115 0.000 1.036 129 T CA 1.725 63.909 62.100 0.140 0.000 1.148 129 T CB -0.326 68.587 68.868 0.074 0.000 0.863 129 T HN 0.426 nan 8.240 nan 0.000 0.436 130 Q N 0.277 120.128 119.800 0.084 0.000 2.170 130 Q HA 0.033 4.369 4.340 -0.007 0.000 0.203 130 Q C 1.993 178.051 176.000 0.097 0.000 0.976 130 Q CA 0.979 56.822 55.803 0.066 0.000 0.858 130 Q CB -0.296 28.464 28.738 0.037 0.000 0.907 130 Q HN 0.479 nan 8.270 nan 0.000 0.433 131 L N -1.051 120.275 121.223 0.171 0.000 2.599 131 L HA 0.130 4.465 4.340 -0.007 0.000 0.230 131 L C 1.066 178.027 176.870 0.152 0.000 1.141 131 L CA 0.446 55.412 54.840 0.209 0.000 0.877 131 L CB 0.039 42.303 42.059 0.342 0.000 1.009 131 L HN 0.436 nan 8.230 nan 0.000 0.447 132 G N -1.456 107.412 108.800 0.112 0.000 2.176 132 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.232 132 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.232 132 G C 0.004 174.841 174.900 -0.105 0.000 0.986 132 G CA -0.579 44.508 45.100 -0.022 0.000 0.643 132 G HN 0.252 nan 8.290 nan 0.000 0.522 133 Y N 1.280 121.604 120.300 0.039 0.000 2.411 133 Y HA 0.508 5.044 4.550 -0.023 0.000 0.333 133 Y C 1.153 177.063 175.900 0.017 0.000 1.186 133 Y CA 0.251 58.365 58.100 0.023 0.000 1.381 133 Y CB 0.651 39.132 38.460 0.035 0.000 1.273 133 Y HN 0.231 nan 8.280 nan 0.000 0.546 134 Q N 5.074 124.930 119.800 0.094 0.000 2.342 134 Q HA 0.368 4.704 4.340 -0.007 0.000 0.267 134 Q C -2.626 173.403 176.000 0.048 0.000 1.038 134 Q CA -2.476 53.359 55.803 0.052 0.000 0.832 134 Q CB 2.242 30.983 28.738 0.005 0.000 1.323 134 Q HN 0.352 nan 8.270 nan 0.000 0.448 135 P HA 0.139 nan 4.420 nan 0.000 0.280 135 P C -0.443 176.853 177.300 -0.006 0.000 1.244 135 P CA -0.180 62.929 63.100 0.015 0.000 0.784 135 P CB 1.386 33.095 31.700 0.014 0.000 0.913 136 R N 1.627 122.115 120.500 -0.020 0.000 2.276 136 R HA 0.510 4.845 4.340 -0.007 0.000 0.195 136 R C 0.621 176.900 176.300 -0.035 0.000 0.908 136 R CA 0.241 56.321 56.100 -0.033 0.000 1.083 136 R CB 0.215 30.484 30.300 -0.051 0.000 1.182 136 R HN 0.614 nan 8.270 nan 0.000 0.608 137 A N 0.629 123.426 122.820 -0.038 0.000 2.599 137 A HA 0.733 5.049 4.320 -0.007 0.000 0.290 137 A C -1.443 176.121 177.584 -0.033 0.000 1.101 137 A CA -0.607 51.409 52.037 -0.035 0.000 0.674 137 A CB 1.311 20.284 19.000 -0.044 0.000 1.277 137 A HN 0.040 nan 8.150 nan 0.000 0.419 138 I N 0.404 120.959 120.570 -0.024 0.000 2.498 138 I HA 0.630 4.796 4.170 -0.007 0.000 0.290 138 I C 0.173 176.282 176.117 -0.014 0.000 1.032 138 I CA -0.601 60.689 61.300 -0.018 0.000 1.073 138 I CB 2.041 40.041 38.000 -0.001 0.000 1.251 138 I HN 0.834 nan 8.210 nan 0.000 0.426 139 A N 4.736 127.545 122.820 -0.018 0.000 2.365 139 A HA 0.525 4.840 4.320 -0.007 0.000 0.318 139 A C -0.562 177.032 177.584 0.017 0.000 1.091 139 A CA -0.582 51.448 52.037 -0.011 0.000 0.763 139 A CB 1.412 20.392 19.000 -0.033 0.000 1.248 139 A HN 0.775 nan 8.150 nan 0.000 0.442 140 E N 1.698 121.912 120.200 0.022 0.000 2.290 140 E HA 0.333 4.679 4.350 -0.007 0.000 0.277 140 E C -0.464 176.131 176.600 -0.009 0.000 1.035 140 E CA -0.236 56.193 56.400 0.048 0.000 0.873 140 E CB 0.417 30.157 29.700 0.066 0.000 1.029 140 E HN 0.507 nan 8.360 nan 0.000 0.419 141 R N 2.827 123.381 120.500 0.091 0.000 2.867 141 R HA 0.411 4.747 4.340 -0.007 0.000 0.268 141 R C -0.978 175.459 176.300 0.228 0.000 1.014 141 R CA -0.845 55.303 56.100 0.079 0.000 0.946 141 R CB 1.469 31.963 30.300 0.324 0.000 1.208 141 R HN 0.678 nan 8.270 nan 0.000 0.477 142 H N 0.184 119.376 119.070 0.204 0.000 2.505 142 H HA 0.164 4.717 4.556 -0.006 0.000 0.338 142 H C -0.283 175.076 175.328 0.052 0.000 1.057 142 H CA -0.959 55.151 56.048 0.103 0.000 1.202 142 H CB 1.770 31.573 29.762 0.069 0.000 1.466 142 H HN 0.558 nan 8.280 nan 0.000 0.499 143 D N 3.505 123.879 120.400 -0.043 0.000 2.433 143 D HA 0.062 4.697 4.640 -0.007 0.000 0.255 143 D C -1.792 174.290 176.300 -0.362 0.000 1.226 143 D CA -2.432 51.235 54.000 -0.556 0.000 1.015 143 D CB 0.493 40.775 40.800 -0.863 0.000 1.091 143 D HN 0.174 nan 8.370 nan 0.000 0.527 144 P HA -0.005 nan 4.420 nan 0.000 0.226 144 P C 0.128 177.334 177.300 -0.157 0.000 1.153 144 P CA 0.864 63.837 63.100 -0.211 0.000 0.777 144 P CB 0.158 31.737 31.700 -0.201 0.000 0.794 145 D N -1.515 118.771 120.400 -0.190 0.000 2.328 145 D HA 0.105 4.740 4.640 -0.007 0.000 0.221 145 D C 1.370 177.604 176.300 -0.111 0.000 1.072 145 D CA 0.633 54.553 54.000 -0.135 0.000 0.850 145 D CB -0.084 40.631 40.800 -0.142 0.000 0.922 145 D HN 0.115 nan 8.370 nan 0.000 0.516 146 G N 2.006 110.741 108.800 -0.109 0.000 2.153 146 G HA2 -0.325 3.630 3.960 -0.007 0.000 0.252 146 G HA3 -0.325 3.630 3.960 -0.007 0.000 0.252 146 G C 0.278 175.104 174.900 -0.124 0.000 0.994 146 G CA -0.161 44.876 45.100 -0.105 0.000 0.698 146 G HN 0.281 nan 8.290 nan 0.000 0.521 147 R N -0.306 120.130 120.500 -0.107 0.000 2.457 147 R HA 0.542 4.877 4.340 -0.007 0.000 0.284 147 R C 0.451 176.746 176.300 -0.008 0.000 1.024 147 R CA -0.740 55.314 56.100 -0.076 0.000 1.025 147 R CB 0.847 31.101 30.300 -0.077 0.000 1.063 147 R HN 0.236 nan 8.270 nan 0.000 0.493 148 R N 1.378 121.898 120.500 0.033 0.000 2.267 148 R HA 0.179 4.515 4.340 -0.007 0.000 0.319 148 R C 0.054 176.441 176.300 0.145 0.000 1.067 148 R CA -0.371 55.820 56.100 0.151 0.000 0.936 148 R CB 0.780 31.152 30.300 0.120 0.000 1.006 148 R HN 0.414 nan 8.270 nan 0.000 0.452 149 V N -0.665 119.378 119.914 0.214 0.000 3.113 149 V HA 0.910 5.025 4.120 -0.007 0.000 0.316 149 V C -0.377 175.868 176.094 0.252 0.000 1.125 149 V CA -1.282 61.160 62.300 0.237 0.000 1.026 149 V CB 2.013 34.023 31.823 0.313 0.000 1.080 149 V HN 0.739 nan 8.190 nan 0.000 0.444 150 A N 2.549 125.509 122.820 0.233 0.000 2.287 150 A HA 0.778 5.094 4.320 -0.007 0.000 0.317 150 A C -0.844 176.827 177.584 0.145 0.000 1.220 150 A CA -0.486 51.645 52.037 0.157 0.000 0.835 150 A CB 0.860 19.920 19.000 0.100 0.000 1.180 150 A HN 1.250 nan 8.150 nan 0.000 0.500 151 L N 4.809 126.061 121.223 0.047 0.000 2.257 151 L HA 0.430 4.766 4.340 -0.007 0.000 0.290 151 L C -0.667 176.132 176.870 -0.118 0.000 1.044 151 L CA -0.363 54.385 54.840 -0.154 0.000 0.810 151 L CB 0.597 42.497 42.059 -0.265 0.000 1.193 151 L HN 0.542 nan 8.230 nan 0.000 0.425 152 I N 5.052 125.551 120.570 -0.119 0.000 2.322 152 I HA 0.217 4.383 4.170 -0.007 0.000 0.292 152 I C 0.152 176.211 176.117 -0.098 0.000 1.060 152 I CA -0.039 61.218 61.300 -0.072 0.000 1.309 152 I CB 0.501 38.482 38.000 -0.032 0.000 1.415 152 I HN 0.652 nan 8.210 nan 0.000 0.492 153 Q N 7.029 126.779 119.800 -0.084 0.000 2.331 153 Q HA 0.588 4.923 4.340 -0.007 0.000 0.257 153 Q C -0.549 175.414 176.000 -0.062 0.000 0.957 153 Q CA -0.119 55.629 55.803 -0.091 0.000 0.923 153 Q CB 1.798 30.482 28.738 -0.091 0.000 1.212 153 Q HN 0.558 nan 8.270 nan 0.000 0.443 154 M N 1.699 121.266 119.600 -0.055 0.000 2.716 154 M HA 0.528 5.004 4.480 -0.007 0.000 0.307 154 M C -1.003 175.329 176.300 0.053 0.000 1.223 154 M CA -0.933 54.374 55.300 0.011 0.000 0.871 154 M CB 2.071 34.703 32.600 0.053 0.000 1.739 154 M HN 0.607 nan 8.290 nan 0.000 0.475 155 D N -0.053 120.409 120.400 0.104 0.000 2.615 155 D HA 0.572 5.208 4.640 -0.007 0.000 0.267 155 D C -1.599 174.671 176.300 -0.050 0.000 1.236 155 D CA -0.867 53.185 54.000 0.088 0.000 0.839 155 D CB 1.851 42.629 40.800 -0.037 0.000 1.380 155 D HN 0.563 nan 8.370 nan 0.000 0.433 156 K N 0.027 120.296 120.400 -0.218 0.000 2.543 156 K HA 0.437 4.752 4.320 -0.007 0.000 0.255 156 K C -3.046 173.413 176.600 -0.234 0.000 0.934 156 K CA -1.781 54.260 56.287 -0.411 0.000 0.810 156 K CB 2.223 34.075 32.500 -1.079 0.000 1.315 156 K HN 0.259 nan 8.250 nan 0.000 0.433 157 P HA 0.115 nan 4.420 nan 0.000 0.275 157 P C 0.153 177.388 177.300 -0.109 0.000 1.228 157 P CA -0.274 62.760 63.100 -0.111 0.000 0.786 157 P CB 0.824 32.472 31.700 -0.086 0.000 0.927 158 L N 0.292 121.472 121.223 -0.071 0.000 2.463 158 L HA 0.171 4.507 4.340 -0.007 0.000 0.219 158 L C 0.683 177.528 176.870 -0.042 0.000 1.088 158 L CA 0.536 55.343 54.840 -0.054 0.000 0.849 158 L CB -0.171 41.868 42.059 -0.032 0.000 1.012 158 L HN 0.479 nan 8.230 nan 0.000 0.468 159 E N 0.000 120.176 120.200 -0.040 0.000 2.725 159 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 159 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 159 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440