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 1uwa_1_M DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 3.076 122.714 119.600 0.064 0.000 2.367 2 M HA 0.603 5.083 4.480 0.000 0.000 0.339 2 M C -0.501 175.863 176.300 0.107 0.000 1.177 2 M CA -0.793 54.553 55.300 0.077 0.000 1.068 2 M CB 1.678 34.331 32.600 0.089 0.000 1.602 2 M HN 0.363 nan 8.290 nan 0.000 0.457 3 V N 2.166 122.138 119.914 0.096 0.000 2.370 3 V HA 0.262 4.382 4.120 0.000 0.000 0.283 3 V C -0.450 175.738 176.094 0.157 0.000 1.023 3 V CA -0.858 61.513 62.300 0.118 0.000 0.857 3 V CB 1.656 33.519 31.823 0.067 0.000 0.985 3 V HN 0.801 nan 8.190 nan 0.000 0.443 4 W N 4.414 125.726 121.300 0.020 0.000 2.368 4 W HA 0.136 4.796 4.660 0.000 0.000 0.316 4 W C 0.514 177.043 176.519 0.017 0.000 1.375 4 W CA 0.166 57.527 57.345 0.026 0.000 1.261 4 W CB 1.162 30.648 29.460 0.043 0.000 1.298 4 W HN 0.594 nan 8.180 nan 0.000 0.539 5 T N 7.910 122.285 114.554 -0.297 0.000 2.851 5 T HA 0.132 4.482 4.350 0.000 0.000 0.298 5 T C -1.036 173.595 174.700 -0.114 0.000 0.977 5 T CA -1.313 60.677 62.100 -0.182 0.000 1.126 5 T CB 1.323 70.058 68.868 -0.221 0.000 0.916 5 T HN 0.383 nan 8.240 nan 0.000 0.529 6 P HA 0.163 nan 4.420 nan 0.000 0.251 6 P C -0.185 177.105 177.300 -0.018 0.000 1.223 6 P CA 0.047 63.160 63.100 0.022 0.000 0.796 6 P CB 0.230 31.953 31.700 0.039 0.000 1.068 7 V N 1.347 121.230 119.914 -0.052 0.000 2.407 7 V HA 0.203 4.323 4.120 0.000 0.000 0.278 7 V C 0.408 176.461 176.094 -0.068 0.000 1.037 7 V CA -0.630 61.639 62.300 -0.052 0.000 0.900 7 V CB -0.306 31.485 31.823 -0.054 0.000 0.983 7 V HN 0.149 nan 8.190 nan 0.000 0.459 8 N N 3.653 122.325 118.700 -0.046 0.000 2.699 8 N HA -0.243 4.497 4.740 0.000 0.000 0.256 8 N C 0.336 175.828 175.510 -0.030 0.000 0.993 8 N CA 0.894 53.924 53.050 -0.033 0.000 0.759 8 N CB -0.824 37.629 38.487 -0.057 0.000 0.906 8 N HN 0.879 nan 8.380 nan 0.000 0.541 9 N N 0.041 118.731 118.700 -0.016 0.000 2.517 9 N HA 0.036 4.776 4.740 0.000 0.000 0.285 9 N C -0.790 174.755 175.510 0.059 0.000 1.528 9 N CA -0.403 52.638 53.050 -0.014 0.000 0.892 9 N CB 0.377 38.792 38.487 -0.119 0.000 1.356 9 N HN 0.155 nan 8.380 nan 0.000 0.495 10 K N 0.782 121.238 120.400 0.093 0.000 2.319 10 K HA 0.199 4.519 4.320 0.000 0.000 0.265 10 K C 0.171 176.898 176.600 0.212 0.000 1.000 10 K CA 0.174 56.501 56.287 0.067 0.000 0.943 10 K CB 0.972 33.402 32.500 -0.116 0.000 0.950 10 K HN 0.174 nan 8.250 nan 0.000 0.485 11 M N 1.071 120.776 119.600 0.174 0.000 2.796 11 M HA 0.378 4.858 4.480 0.000 0.000 0.303 11 M C -0.420 176.014 176.300 0.223 0.000 1.240 11 M CA -0.546 54.882 55.300 0.214 0.000 0.831 11 M CB 0.859 33.556 32.600 0.162 0.000 1.750 11 M HN 0.523 nan 8.290 nan 0.000 0.484 12 F N 0.787 120.840 119.950 0.173 0.000 2.556 12 F HA 0.214 4.741 4.527 0.000 0.000 0.384 12 F C 0.362 176.205 175.800 0.071 0.000 1.493 12 F CA -0.003 58.068 58.000 0.119 0.000 1.119 12 F CB 0.461 39.521 39.000 0.099 0.000 1.280 12 F HN 0.555 nan 8.300 nan 0.000 0.525 13 E N -0.971 119.321 120.200 0.153 0.000 3.303 13 E HA -0.257 4.093 4.350 0.000 0.000 0.309 13 E C 0.047 176.706 176.600 0.099 0.000 1.470 13 E CA 1.218 57.665 56.400 0.078 0.000 1.869 13 E CB -1.106 28.580 29.700 -0.023 0.000 1.914 13 E HN 0.189 nan 8.360 nan 0.000 0.498 14 T N 1.022 115.557 114.554 -0.032 0.000 2.871 14 T HA 0.238 4.588 4.350 0.000 0.000 0.296 14 T C 0.927 175.553 174.700 -0.124 0.000 0.998 14 T CA 1.196 63.160 62.100 -0.227 0.000 1.162 14 T CB -0.512 68.076 68.868 -0.468 0.000 0.947 14 T HN 0.444 nan 8.240 nan 0.000 0.536 15 F N 0.091 120.111 119.950 0.117 0.000 2.544 15 F HA -0.316 4.211 4.527 0.000 0.000 0.389 15 F C 2.034 177.920 175.800 0.143 0.000 0.588 15 F CA 0.473 58.522 58.000 0.082 0.000 1.461 15 F CB -2.084 36.892 39.000 -0.039 0.000 1.995 15 F HN 0.661 nan 8.300 nan 0.000 0.282 16 S N -0.847 115.069 115.700 0.359 0.000 2.555 16 S HA -0.086 4.384 4.470 0.000 0.000 0.230 16 S C 0.894 175.626 174.600 0.220 0.000 0.978 16 S CA 1.010 59.380 58.200 0.283 0.000 0.934 16 S CB -0.405 62.964 63.200 0.281 0.000 0.766 16 S HN 0.528 nan 8.310 nan 0.000 0.533 17 Y N 1.319 121.740 120.300 0.203 0.000 2.457 17 Y HA 0.495 5.045 4.550 0.000 0.000 0.263 17 Y C 0.853 176.859 175.900 0.176 0.000 1.164 17 Y CA -0.580 57.644 58.100 0.206 0.000 1.274 17 Y CB -0.022 38.539 38.460 0.168 0.000 1.097 17 Y HN 0.225 nan 8.280 nan 0.000 0.523 18 L N 0.384 121.765 121.223 0.263 0.000 2.400 18 L HA 0.411 4.751 4.340 0.000 0.000 0.264 18 L C -2.014 174.921 176.870 0.110 0.000 1.061 18 L CA -2.287 52.649 54.840 0.160 0.000 0.799 18 L CB 0.456 42.577 42.059 0.104 0.000 1.240 18 L HN -0.150 nan 8.230 nan 0.000 0.461 19 P HA 0.122 nan 4.420 nan 0.000 0.267 19 P C -2.478 174.838 177.300 0.027 0.000 1.200 19 P CA -0.786 62.344 63.100 0.050 0.000 0.772 19 P CB -0.414 31.301 31.700 0.024 0.000 0.855 20 P HA 0.013 nan 4.420 nan 0.000 0.264 20 P C -0.263 177.020 177.300 -0.029 0.000 1.183 20 P CA 0.359 63.465 63.100 0.010 0.000 0.763 20 P CB 0.221 31.934 31.700 0.021 0.000 0.807 21 L N 2.470 123.659 121.223 -0.057 0.000 2.462 21 L HA 0.089 4.429 4.340 0.000 0.000 0.272 21 L C 1.490 178.322 176.870 -0.063 0.000 1.166 21 L CA -0.104 54.671 54.840 -0.108 0.000 0.880 21 L CB -0.200 41.754 42.059 -0.174 0.000 1.142 21 L HN 0.489 nan 8.230 nan 0.000 0.473 22 T N -1.802 112.711 114.554 -0.069 0.000 2.766 22 T HA 0.042 4.392 4.350 0.000 0.000 0.295 22 T C 0.863 175.541 174.700 -0.037 0.000 1.024 22 T CA -0.773 61.301 62.100 -0.044 0.000 1.018 22 T CB 1.051 69.893 68.868 -0.043 0.000 1.002 22 T HN 0.506 nan 8.240 nan 0.000 0.532 23 D N -0.081 120.307 120.400 -0.020 0.000 2.182 23 D HA -0.100 4.540 4.640 0.000 0.000 0.201 23 D C 1.841 178.134 176.300 -0.010 0.000 0.986 23 D CA 1.305 55.301 54.000 -0.008 0.000 0.847 23 D CB -0.169 40.628 40.800 -0.005 0.000 0.942 23 D HN 0.870 nan 8.370 nan 0.000 0.467 24 E N 0.249 120.435 120.200 -0.023 0.000 2.106 24 E HA -0.158 4.192 4.350 0.000 0.000 0.192 24 E C 1.911 178.483 176.600 -0.046 0.000 0.984 24 E CA 0.669 57.053 56.400 -0.027 0.000 0.806 24 E CB 0.173 29.855 29.700 -0.030 0.000 0.750 24 E HN 0.289 nan 8.360 nan 0.000 0.458 25 Q N 0.072 119.826 119.800 -0.076 0.000 2.083 25 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 25 Q C 2.255 178.171 176.000 -0.140 0.000 0.969 25 Q CA 1.191 56.911 55.803 -0.138 0.000 0.838 25 Q CB 0.050 28.674 28.738 -0.190 0.000 0.900 25 Q HN 0.375 nan 8.270 nan 0.000 0.436 26 I N 0.547 121.075 120.570 -0.070 0.000 2.179 26 I HA -0.294 3.876 4.170 0.000 0.000 0.242 26 I C 2.439 178.609 176.117 0.088 0.000 1.088 26 I CA 0.993 62.317 61.300 0.040 0.000 1.357 26 I CB -0.484 37.587 38.000 0.118 0.000 1.051 26 I HN 0.168 nan 8.210 nan 0.000 0.409 27 A N 0.876 123.726 122.820 0.049 0.000 1.917 27 A HA -0.256 4.064 4.320 0.000 0.000 0.219 27 A C 2.533 180.149 177.584 0.055 0.000 1.182 27 A CA 2.206 54.274 52.037 0.052 0.000 0.633 27 A CB -0.917 18.099 19.000 0.027 0.000 0.819 27 A HN 0.473 nan 8.150 nan 0.000 0.448 28 A N -1.401 121.430 122.820 0.018 0.000 1.933 28 A HA -0.165 4.155 4.320 0.000 0.000 0.218 28 A C 2.115 179.740 177.584 0.068 0.000 1.175 28 A CA 1.634 53.681 52.037 0.016 0.000 0.628 28 A CB -0.417 18.555 19.000 -0.046 0.000 0.814 28 A HN 0.512 nan 8.150 nan 0.000 0.444 29 Q N -0.251 119.592 119.800 0.070 0.000 2.119 29 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 29 Q C 2.328 178.520 176.000 0.320 0.000 0.972 29 Q CA 1.523 57.446 55.803 0.200 0.000 0.847 29 Q CB -0.797 28.054 28.738 0.188 0.000 0.903 29 Q HN 0.495 nan 8.270 nan 0.000 0.433 30 V N 1.909 121.973 119.914 0.250 0.000 2.343 30 V HA -0.233 3.887 4.120 0.000 0.000 0.247 30 V C 1.740 177.929 176.094 0.158 0.000 1.051 30 V CA 1.945 64.364 62.300 0.199 0.000 1.036 30 V CB -0.565 31.344 31.823 0.144 0.000 0.654 30 V HN 0.227 nan 8.190 nan 0.000 0.451 31 D N -0.984 119.497 120.400 0.135 0.000 2.149 31 D HA -0.207 4.433 4.640 0.000 0.000 0.198 31 D C 1.946 178.321 176.300 0.124 0.000 0.990 31 D CA 1.439 55.500 54.000 0.102 0.000 0.839 31 D CB -0.296 40.553 40.800 0.083 0.000 0.948 31 D HN 0.544 nan 8.370 nan 0.000 0.460 32 Y N 1.263 121.591 120.300 0.046 0.000 2.181 32 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 32 Y C 2.221 178.124 175.900 0.006 0.000 1.146 32 Y CA 0.992 59.113 58.100 0.036 0.000 1.164 32 Y CB -0.407 38.125 38.460 0.120 0.000 0.982 32 Y HN -0.072 nan 8.280 nan 0.000 0.515 33 I N -1.398 119.270 120.570 0.163 0.000 2.163 33 I HA -0.340 3.830 4.170 0.000 0.000 0.243 33 I C 2.239 178.309 176.117 -0.079 0.000 1.085 33 I CA 1.460 62.845 61.300 0.141 0.000 1.347 33 I CB -0.628 37.518 38.000 0.242 0.000 1.044 33 I HN 0.027 nan 8.210 nan 0.000 0.408 34 V N 0.852 120.742 119.914 -0.039 0.000 2.358 34 V HA -0.245 3.875 4.120 0.000 0.000 0.246 34 V C 2.664 178.663 176.094 -0.158 0.000 1.047 34 V CA 1.863 64.125 62.300 -0.064 0.000 1.035 34 V CB -0.924 30.894 31.823 -0.008 0.000 0.658 34 V HN 0.497 nan 8.190 nan 0.000 0.452 35 A N -0.003 122.704 122.820 -0.189 0.000 2.019 35 A HA -0.201 4.119 4.320 0.000 0.000 0.219 35 A C 1.942 179.292 177.584 -0.390 0.000 1.164 35 A CA 1.815 53.717 52.037 -0.224 0.000 0.644 35 A CB -0.507 18.397 19.000 -0.160 0.000 0.805 35 A HN 0.619 nan 8.150 nan 0.000 0.449 36 N N -1.065 117.226 118.700 -0.683 0.000 2.336 36 N HA 0.105 4.846 4.740 0.000 0.000 0.189 36 N C 1.046 176.051 175.510 -0.842 0.000 1.113 36 N CA 0.844 53.273 53.050 -1.036 0.000 0.858 36 N CB 0.371 37.559 38.487 -2.166 0.000 0.970 36 N HN 0.591 nan 8.380 nan 0.000 0.471 37 G N 0.794 109.311 108.800 -0.472 0.000 2.160 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 37 G C -0.151 174.724 174.900 -0.041 0.000 1.008 37 G CA -0.105 44.872 45.100 -0.205 0.000 0.724 37 G HN 0.216 nan 8.290 nan 0.000 0.514 38 W N -0.559 120.737 121.300 -0.006 0.000 2.183 38 W HA 0.658 5.318 4.660 0.000 0.000 0.348 38 W C 0.799 177.343 176.519 0.040 0.000 1.257 38 W CA -1.505 55.853 57.345 0.021 0.000 1.324 38 W CB 0.142 29.595 29.460 -0.012 0.000 1.144 38 W HN 0.056 nan 8.180 nan 0.000 0.622 39 I N 4.136 124.902 120.570 0.327 0.000 2.291 39 I HA 0.140 4.310 4.170 0.000 0.000 0.290 39 I C -1.933 174.239 176.117 0.093 0.000 1.050 39 I CA -1.911 59.507 61.300 0.196 0.000 1.245 39 I CB 0.620 38.760 38.000 0.233 0.000 1.405 39 I HN -0.183 nan 8.210 nan 0.000 0.478 40 P HA 0.123 nan 4.420 nan 0.000 0.271 40 P C -0.754 176.526 177.300 -0.035 0.000 1.218 40 P CA -0.363 62.730 63.100 -0.012 0.000 0.780 40 P CB 0.975 32.689 31.700 0.024 0.000 0.901 41 C N 3.620 122.876 119.300 -0.073 0.000 2.985 41 C HA 0.572 5.032 4.460 0.000 0.000 0.332 41 C C -1.286 173.713 174.990 0.014 0.000 1.164 41 C CA -0.543 58.482 59.018 0.012 0.000 1.347 41 C CB 0.317 28.120 27.740 0.106 0.000 1.764 41 C HN 0.455 nan 8.230 nan 0.000 0.489 42 L N 4.007 125.316 121.223 0.143 0.000 2.325 42 L HA 0.686 5.026 4.340 0.000 0.000 0.278 42 L C -0.072 176.970 176.870 0.288 0.000 1.023 42 L CA -0.084 54.853 54.840 0.163 0.000 0.811 42 L CB 1.531 43.683 42.059 0.155 0.000 1.249 42 L HN 0.661 nan 8.230 nan 0.000 0.431 43 E N 2.265 122.627 120.200 0.271 0.000 2.343 43 E HA 0.653 5.003 4.350 0.000 0.000 0.270 43 E C -1.547 175.376 176.600 0.538 0.000 0.895 43 E CA -0.667 55.948 56.400 0.359 0.000 0.767 43 E CB 2.908 32.767 29.700 0.264 0.000 1.248 43 E HN 0.385 nan 8.360 nan 0.000 0.440 44 F N -0.755 119.359 119.950 0.274 0.000 2.645 44 F HA 0.909 5.436 4.527 0.000 0.000 0.310 44 F C -1.484 174.111 175.800 -0.341 0.000 1.102 44 F CA -1.049 56.948 58.000 -0.004 0.000 0.952 44 F CB 1.473 40.369 39.000 -0.174 0.000 1.326 44 F HN 0.512 nan 8.300 nan 0.000 0.456 45 A N 1.295 123.769 122.820 -0.576 0.000 2.566 45 A HA 0.565 4.885 4.320 0.000 0.000 0.297 45 A C -1.065 176.309 177.584 -0.350 0.000 1.059 45 A CA -0.742 50.847 52.037 -0.746 0.000 0.691 45 A CB 1.289 19.340 19.000 -1.583 0.000 1.282 45 A HN 1.038 nan 8.150 nan 0.000 0.401 46 E N 1.524 121.610 120.200 -0.190 0.000 2.408 46 E HA 0.478 4.828 4.350 0.000 0.000 0.259 46 E C 1.123 177.723 176.600 -0.001 0.000 1.110 46 E CA -0.075 56.302 56.400 -0.038 0.000 0.929 46 E CB 0.930 30.634 29.700 0.006 0.000 0.971 46 E HN 0.915 nan 8.360 nan 0.000 0.438 47 A N 2.626 125.517 122.820 0.118 0.000 1.948 47 A HA -0.257 4.063 4.320 0.000 0.000 0.220 47 A C 1.595 179.259 177.584 0.132 0.000 1.177 47 A CA 2.031 54.214 52.037 0.243 0.000 0.636 47 A CB -0.698 18.449 19.000 0.245 0.000 0.815 47 A HN 0.756 nan 8.150 nan 0.000 0.449 48 D N -0.498 119.949 120.400 0.079 0.000 2.310 48 D HA -0.040 4.600 4.640 0.000 0.000 0.212 48 D C 1.108 177.426 176.300 0.030 0.000 0.965 48 D CA 0.846 54.886 54.000 0.067 0.000 0.879 48 D CB 0.016 40.849 40.800 0.055 0.000 0.921 48 D HN 0.414 nan 8.370 nan 0.000 0.510 49 K N -0.122 120.252 120.400 -0.043 0.000 2.455 49 K HA 0.346 4.667 4.320 0.000 0.000 0.206 49 K C 1.108 177.609 176.600 -0.164 0.000 1.027 49 K CA -0.108 56.128 56.287 -0.084 0.000 1.113 49 K CB 1.442 33.865 32.500 -0.128 0.000 0.850 49 K HN -0.050 nan 8.250 nan 0.000 0.503 50 A N 0.269 122.966 122.820 -0.205 0.000 1.943 50 A HA 0.082 4.402 4.320 0.000 0.000 0.213 50 A C 0.394 177.853 177.584 -0.209 0.000 1.181 50 A CA 0.728 52.545 52.037 -0.367 0.000 0.653 50 A CB -0.040 18.441 19.000 -0.866 0.000 0.833 50 A HN 0.187 nan 8.150 nan 0.000 0.451 51 Y N -1.352 118.935 120.300 -0.022 0.000 2.420 51 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 51 Y C 0.508 176.387 175.900 -0.036 0.000 1.094 51 Y CA -1.027 57.019 58.100 -0.090 0.000 1.126 51 Y CB 1.339 39.722 38.460 -0.129 0.000 1.217 51 Y HN -0.100 nan 8.280 nan 0.000 0.462 52 V N 3.531 123.500 119.914 0.092 0.000 2.752 52 V HA 0.001 4.121 4.120 0.000 0.000 0.306 52 V C 0.194 176.335 176.094 0.080 0.000 1.099 52 V CA 0.980 63.299 62.300 0.032 0.000 1.240 52 V CB -0.026 31.715 31.823 -0.137 0.000 0.887 52 V HN 0.921 nan 8.190 nan 0.000 0.499 53 S N 3.999 119.772 115.700 0.122 0.000 2.794 53 S HA 0.540 5.010 4.470 0.000 0.000 0.299 53 S C -0.078 174.629 174.600 0.178 0.000 1.179 53 S CA -0.835 57.444 58.200 0.131 0.000 0.838 53 S CB 1.917 65.178 63.200 0.101 0.000 1.206 53 S HN 0.559 nan 8.310 nan 0.000 0.523 54 N N 0.542 119.322 118.700 0.134 0.000 2.171 54 N HA 0.079 4.819 4.740 0.000 0.000 0.212 54 N C 1.310 176.841 175.510 0.035 0.000 1.184 54 N CA 0.373 53.493 53.050 0.117 0.000 0.888 54 N CB 0.198 38.736 38.487 0.086 0.000 1.038 54 N HN 0.824 nan 8.380 nan 0.000 0.517 55 E N 0.905 121.127 120.200 0.036 0.000 2.171 55 E HA -0.112 4.238 4.350 0.000 0.000 0.197 55 E C 0.850 177.390 176.600 -0.100 0.000 0.997 55 E CA 1.146 57.535 56.400 -0.018 0.000 0.810 55 E CB -0.314 29.392 29.700 0.010 0.000 0.738 55 E HN -0.027 nan 8.360 nan 0.000 0.467 56 S N 0.920 116.555 115.700 -0.109 0.000 2.481 56 S HA 0.127 4.597 4.470 0.000 0.000 0.231 56 S C 1.921 175.982 174.600 -0.898 0.000 0.996 56 S CA 0.635 58.650 58.200 -0.309 0.000 0.942 56 S CB -0.071 63.064 63.200 -0.110 0.000 0.768 56 S HN 0.539 nan 8.310 nan 0.000 0.520 57 A N 1.209 123.502 122.820 -0.878 0.000 2.172 57 A HA 0.088 4.408 4.320 0.000 0.000 0.216 57 A C 1.855 179.074 177.584 -0.607 0.000 1.154 57 A CA 0.491 51.846 52.037 -1.137 0.000 0.701 57 A CB -0.612 18.120 19.000 -0.447 0.000 0.789 57 A HN 0.542 nan 8.150 nan 0.000 0.465 58 I N -0.743 119.598 120.570 -0.382 0.000 2.423 58 I HA -0.234 3.936 4.170 0.000 0.000 0.254 58 I C 2.075 178.095 176.117 -0.161 0.000 1.151 58 I CA 1.138 62.319 61.300 -0.199 0.000 1.421 58 I CB -0.041 37.882 38.000 -0.128 0.000 1.079 58 I HN 0.308 nan 8.210 nan 0.000 0.431 59 R N -0.392 119.964 120.500 -0.240 0.000 2.310 59 R HA 0.152 4.492 4.340 0.000 0.000 0.202 59 R C 0.100 176.499 176.300 0.166 0.000 0.933 59 R CA -0.025 56.045 56.100 -0.051 0.000 1.054 59 R CB 0.031 30.316 30.300 -0.025 0.000 0.985 59 R HN 0.245 nan 8.270 nan 0.000 0.489 60 F N -0.410 119.478 119.950 -0.103 0.000 2.399 60 F HA 0.336 4.863 4.527 0.000 0.000 0.328 60 F C 1.645 177.401 175.800 -0.074 0.000 1.084 60 F CA -1.325 56.608 58.000 -0.112 0.000 1.053 60 F CB 1.087 39.994 39.000 -0.156 0.000 1.209 60 F HN -0.001 nan 8.300 nan 0.000 0.502 61 G N 0.128 108.997 108.800 0.114 0.000 2.580 61 G HA2 0.003 3.963 3.960 0.000 0.000 0.225 61 G HA3 0.003 3.963 3.960 0.000 0.000 0.225 61 G C -0.130 174.800 174.900 0.051 0.000 1.521 61 G CA -0.471 44.657 45.100 0.047 0.000 1.068 61 G HN 0.513 nan 8.290 nan 0.000 0.564 62 S N 0.502 116.208 115.700 0.009 0.000 3.697 62 S HA 0.260 4.730 4.470 0.000 0.000 0.207 62 S C 0.716 175.303 174.600 -0.020 0.000 1.459 62 S CA -0.051 58.154 58.200 0.008 0.000 1.122 62 S CB -0.115 63.085 63.200 -0.000 0.000 1.311 62 S HN 0.870 nan 8.310 nan 0.000 0.487 63 V N -1.275 118.616 119.914 -0.039 0.000 3.111 63 V HA 0.262 4.382 4.120 0.000 0.000 0.343 63 V C 1.278 177.306 176.094 -0.109 0.000 1.417 63 V CA 0.021 62.243 62.300 -0.131 0.000 1.142 63 V CB -0.227 31.433 31.823 -0.271 0.000 1.114 63 V HN 0.520 nan 8.190 nan 0.000 0.520 64 S N -0.979 114.761 115.700 0.066 0.000 2.515 64 S HA 0.007 4.477 4.470 0.000 0.000 0.231 64 S C 0.920 175.542 174.600 0.036 0.000 0.987 64 S CA 0.451 58.751 58.200 0.168 0.000 0.936 64 S CB -1.047 62.259 63.200 0.177 0.000 0.766 64 S HN 0.629 nan 8.310 nan 0.000 0.528 65 C N 2.463 121.759 119.300 -0.006 0.000 2.519 65 C HA 0.167 4.627 4.460 0.000 0.000 0.402 65 C C 1.413 176.369 174.990 -0.056 0.000 1.475 65 C CA -0.014 58.987 59.018 -0.028 0.000 1.504 65 C CB -2.092 25.641 27.740 -0.012 0.000 2.454 65 C HN 0.820 nan 8.230 nan 0.000 0.615 66 L N 2.496 123.643 121.223 -0.127 0.000 4.001 66 L HA -0.243 4.097 4.340 0.000 0.000 0.413 66 L C -0.015 176.721 176.870 -0.223 0.000 1.185 66 L CA 0.464 55.227 54.840 -0.127 0.000 0.963 66 L CB -1.679 40.397 42.059 0.028 0.000 1.976 66 L HN 0.824 nan 8.230 nan 0.000 0.939 67 Y N 0.202 120.221 120.300 -0.468 0.000 2.335 67 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 67 Y C -0.227 175.298 175.900 -0.626 0.000 0.987 67 Y CA -0.543 57.376 58.100 -0.302 0.000 1.140 67 Y CB 0.702 39.180 38.460 0.030 0.000 1.173 67 Y HN 0.012 nan 8.280 nan 0.000 0.486 68 Y N 3.599 123.585 120.300 -0.525 0.000 2.504 68 Y HA 0.286 4.836 4.550 0.000 0.000 0.344 68 Y C -0.319 175.282 175.900 -0.497 0.000 1.023 68 Y CA -1.477 56.436 58.100 -0.313 0.000 1.020 68 Y CB 1.289 39.660 38.460 -0.148 0.000 1.282 68 Y HN 0.552 nan 8.280 nan 0.000 0.454 69 D N 2.163 122.537 120.400 -0.043 0.000 2.344 69 D HA 0.081 4.721 4.640 0.000 0.000 0.244 69 D C -0.002 176.330 176.300 0.053 0.000 1.134 69 D CA 0.397 54.407 54.000 0.016 0.000 0.930 69 D CB 0.599 41.477 40.800 0.129 0.000 1.175 69 D HN 0.696 nan 8.370 nan 0.000 0.437 70 N N 0.238 118.988 118.700 0.084 0.000 2.878 70 N HA -0.188 4.552 4.740 0.000 0.000 0.247 70 N C 0.928 176.526 175.510 0.146 0.000 1.021 70 N CA 0.577 53.713 53.050 0.144 0.000 0.873 70 N CB -0.843 37.724 38.487 0.134 0.000 1.128 70 N HN 0.473 nan 8.380 nan 0.000 0.571 71 R N -0.547 119.949 120.500 -0.005 0.000 2.062 71 R HA 0.024 4.364 4.340 0.000 0.000 0.229 71 R C 0.136 176.347 176.300 -0.147 0.000 1.128 71 R CA 0.886 56.893 56.100 -0.155 0.000 0.960 71 R CB -0.088 30.037 30.300 -0.292 0.000 0.855 71 R HN 0.181 nan 8.270 nan 0.000 0.432 72 Y N -0.062 120.268 120.300 0.051 0.000 2.526 72 Y HA -0.113 4.437 4.550 0.000 0.000 0.330 72 Y C 0.414 176.482 175.900 0.279 0.000 1.156 72 Y CA -0.148 58.005 58.100 0.089 0.000 1.419 72 Y CB 0.161 38.656 38.460 0.057 0.000 1.250 72 Y HN 0.020 nan 8.280 nan 0.000 0.540 73 W N 0.435 121.785 121.300 0.084 0.000 2.848 73 W HA 0.466 5.126 4.660 0.000 0.000 0.396 73 W C -0.327 176.102 176.519 -0.149 0.000 1.553 73 W CA -1.390 55.919 57.345 -0.061 0.000 1.488 73 W CB 0.245 29.655 29.460 -0.084 0.000 1.732 73 W HN 0.132 nan 8.180 nan 0.000 0.681 74 T N 2.401 116.841 114.554 -0.190 0.000 2.806 74 T HA 0.302 4.652 4.350 0.000 0.000 0.290 74 T C 0.084 174.589 174.700 -0.325 0.000 0.966 74 T CA -0.544 61.293 62.100 -0.437 0.000 1.060 74 T CB 0.475 68.769 68.868 -0.957 0.000 0.927 74 T HN 0.198 nan 8.240 nan 0.000 0.485 75 M N 4.263 123.828 119.600 -0.059 0.000 2.219 75 M HA 0.163 4.643 4.480 0.000 0.000 0.353 75 M C -0.400 176.091 176.300 0.318 0.000 1.304 75 M CA -0.355 55.023 55.300 0.131 0.000 1.115 75 M CB 0.490 33.150 32.600 0.101 0.000 1.664 75 M HN 0.697 nan 8.290 nan 0.000 0.459 76 W N 8.728 130.204 121.300 0.292 0.000 2.387 76 W HA 0.205 4.865 4.660 0.000 0.000 0.310 76 W C -0.151 176.479 176.519 0.184 0.000 1.181 76 W CA -0.276 57.273 57.345 0.341 0.000 1.333 76 W CB 0.445 30.076 29.460 0.285 0.000 1.286 76 W HN 0.897 nan 8.180 nan 0.000 0.455 77 K N 1.914 122.086 120.400 -0.378 0.000 1.779 77 K HA -0.306 4.014 4.320 0.000 0.000 0.128 77 K C -0.306 176.250 176.600 -0.073 0.000 1.288 77 K CA 1.424 57.524 56.287 -0.310 0.000 0.398 77 K CB -1.349 30.896 32.500 -0.423 0.000 0.609 77 K HN 0.530 nan 8.250 nan 0.000 0.874 78 L N 1.220 122.422 121.223 -0.035 0.000 2.309 78 L HA 0.484 4.824 4.340 0.000 0.000 0.261 78 L C -2.392 174.448 176.870 -0.050 0.000 1.021 78 L CA -2.348 52.497 54.840 0.008 0.000 0.823 78 L CB 1.791 43.886 42.059 0.060 0.000 1.366 78 L HN 0.336 nan 8.230 nan 0.000 0.423 79 P HA 0.084 nan 4.420 nan 0.000 0.266 79 P C -0.715 176.234 177.300 -0.585 0.000 1.195 79 P CA 0.242 63.113 63.100 -0.383 0.000 0.768 79 P CB 0.319 31.612 31.700 -0.678 0.000 0.838 80 M N 2.961 122.375 119.600 -0.310 0.000 3.422 80 M HA 0.218 4.698 4.480 0.000 0.000 0.248 80 M C -0.477 175.755 176.300 -0.114 0.000 1.433 80 M CA -0.169 55.043 55.300 -0.145 0.000 1.592 80 M CB -0.817 31.774 32.600 -0.014 0.000 1.078 80 M HN 0.169 nan 8.290 nan 0.000 0.578 81 F N 0.918 120.924 119.950 0.093 0.000 2.572 81 F HA 0.307 4.834 4.527 0.000 0.000 0.370 81 F C 1.623 177.461 175.800 0.064 0.000 1.103 81 F CA 0.875 58.923 58.000 0.080 0.000 1.286 81 F CB 0.059 39.095 39.000 0.059 0.000 1.105 81 F HN 0.799 nan 8.300 nan 0.000 0.583 82 G N 0.926 109.871 108.800 0.242 0.000 2.189 82 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 82 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 82 G C 0.334 175.294 174.900 0.100 0.000 0.975 82 G CA -0.132 45.055 45.100 0.145 0.000 0.644 82 G HN 1.002 nan 8.290 nan 0.000 0.537 83 C N 0.910 120.266 119.300 0.094 0.000 2.648 83 C HA 0.670 5.130 4.460 0.000 0.000 0.415 83 C C 1.535 176.556 174.990 0.052 0.000 1.366 83 C CA 0.256 59.314 59.018 0.066 0.000 1.756 83 C CB -0.379 27.396 27.740 0.058 0.000 2.549 83 C HN 0.500 nan 8.230 nan 0.000 0.597 84 R N 2.281 122.805 120.500 0.040 0.000 2.629 84 R HA 0.256 4.596 4.340 0.000 0.000 0.408 84 R C -0.957 175.357 176.300 0.023 0.000 1.057 84 R CA -0.133 55.982 56.100 0.025 0.000 1.119 84 R CB 0.202 30.513 30.300 0.019 0.000 1.403 84 R HN 0.745 nan 8.270 nan 0.000 0.576 85 D N 0.265 120.683 120.400 0.031 0.000 2.469 85 D HA 0.234 4.874 4.640 0.000 0.000 0.251 85 D C -2.006 174.316 176.300 0.036 0.000 1.173 85 D CA -2.471 51.547 54.000 0.030 0.000 0.882 85 D CB 2.005 42.824 40.800 0.031 0.000 1.129 85 D HN -0.222 nan 8.370 nan 0.000 0.549 86 P HA -0.135 nan 4.420 nan 0.000 0.216 86 P C 1.727 179.052 177.300 0.042 0.000 1.150 86 P CA 0.945 64.071 63.100 0.044 0.000 0.837 86 P CB 0.137 31.863 31.700 0.043 0.000 0.786 87 M N -0.882 118.739 119.600 0.035 0.000 2.149 87 M HA -0.183 4.297 4.480 0.000 0.000 0.261 87 M C 2.170 178.492 176.300 0.036 0.000 1.064 87 M CA 1.648 56.967 55.300 0.032 0.000 1.102 87 M CB -1.739 30.877 32.600 0.026 0.000 1.369 87 M HN 0.111 nan 8.290 nan 0.000 0.408 88 Q N -0.313 119.512 119.800 0.041 0.000 2.124 88 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 88 Q C 2.110 178.144 176.000 0.056 0.000 0.977 88 Q CA 1.450 57.283 55.803 0.050 0.000 0.850 88 Q CB 0.108 28.877 28.738 0.051 0.000 0.901 88 Q HN 0.366 nan 8.270 nan 0.000 0.429 89 V N 0.756 120.702 119.914 0.052 0.000 2.307 89 V HA -0.262 3.858 4.120 0.000 0.000 0.245 89 V C 2.207 178.324 176.094 0.039 0.000 1.045 89 V CA 1.391 63.722 62.300 0.052 0.000 1.024 89 V CB -0.521 31.333 31.823 0.052 0.000 0.651 89 V HN 0.362 nan 8.190 nan 0.000 0.449 90 L N -0.480 120.765 121.223 0.036 0.000 2.042 90 L HA -0.197 4.143 4.340 0.000 0.000 0.210 90 L C 2.816 179.693 176.870 0.011 0.000 1.076 90 L CA 1.699 56.553 54.840 0.023 0.000 0.749 90 L CB -0.640 41.434 42.059 0.026 0.000 0.893 90 L HN 0.239 nan 8.230 nan 0.000 0.432 91 R N -0.338 120.176 120.500 0.024 0.000 2.096 91 R HA -0.139 4.201 4.340 0.000 0.000 0.235 91 R C 2.227 178.547 176.300 0.033 0.000 1.127 91 R CA 1.040 57.156 56.100 0.027 0.000 0.968 91 R CB -0.185 30.140 30.300 0.041 0.000 0.861 91 R HN 0.342 nan 8.270 nan 0.000 0.440 92 E N 0.708 120.942 120.200 0.058 0.000 2.150 92 E HA -0.117 4.233 4.350 0.000 0.000 0.193 92 E C 2.046 178.587 176.600 -0.099 0.000 0.985 92 E CA 0.822 57.275 56.400 0.089 0.000 0.814 92 E CB -0.099 29.720 29.700 0.198 0.000 0.752 92 E HN 0.382 nan 8.360 nan 0.000 0.466 93 I N 0.504 121.018 120.570 -0.094 0.000 2.163 93 I HA -0.266 3.904 4.170 0.000 0.000 0.243 93 I C 2.405 178.408 176.117 -0.190 0.000 1.085 93 I CA 0.848 62.054 61.300 -0.157 0.000 1.347 93 I CB -0.372 37.580 38.000 -0.080 0.000 1.044 93 I HN -0.058 nan 8.210 nan 0.000 0.408 94 V N 1.072 120.915 119.914 -0.117 0.000 2.287 94 V HA -0.323 3.797 4.120 0.000 0.000 0.248 94 V C 2.713 178.714 176.094 -0.154 0.000 1.053 94 V CA 2.143 64.377 62.300 -0.109 0.000 1.027 94 V CB -1.008 30.782 31.823 -0.054 0.000 0.646 94 V HN 0.517 nan 8.190 nan 0.000 0.447 95 A N -1.237 121.502 122.820 -0.135 0.000 1.898 95 A HA -0.275 4.045 4.320 0.000 0.000 0.216 95 A C 2.418 179.736 177.584 -0.442 0.000 1.181 95 A CA 2.027 54.000 52.037 -0.107 0.000 0.620 95 A CB -1.117 17.965 19.000 0.138 0.000 0.819 95 A HN 0.626 nan 8.150 nan 0.000 0.442 96 C N -0.038 118.710 119.300 -0.920 0.000 2.462 96 C HA -0.098 4.362 4.460 0.000 0.000 0.278 96 C C 3.200 177.744 174.990 -0.743 0.000 1.253 96 C CA 2.279 60.325 59.018 -1.620 0.000 1.713 96 C CB -1.416 25.320 27.740 -1.674 0.000 2.049 96 C HN 0.733 nan 8.230 nan 0.000 0.477 97 T N -0.972 113.311 114.554 -0.452 0.000 2.881 97 T HA -0.218 4.132 4.350 0.000 0.000 0.270 97 T C 1.866 176.435 174.700 -0.218 0.000 1.068 97 T CA 1.862 63.803 62.100 -0.265 0.000 1.131 97 T CB -0.502 68.250 68.868 -0.192 0.000 0.871 97 T HN 0.736 nan 8.240 nan 0.000 0.479 98 K N 1.419 121.682 120.400 -0.227 0.000 2.057 98 K HA 0.164 4.484 4.320 0.000 0.000 0.206 98 K C 2.590 179.063 176.600 -0.212 0.000 1.050 98 K CA 0.998 57.181 56.287 -0.174 0.000 0.935 98 K CB -0.524 31.900 32.500 -0.128 0.000 0.715 98 K HN 0.386 nan 8.250 nan 0.000 0.439 99 A N 0.057 122.708 122.820 -0.282 0.000 1.968 99 A HA 0.009 4.329 4.320 0.000 0.000 0.217 99 A C 0.479 177.611 177.584 -0.753 0.000 1.169 99 A CA 0.809 52.585 52.037 -0.434 0.000 0.638 99 A CB -0.075 18.753 19.000 -0.287 0.000 0.812 99 A HN 0.292 nan 8.150 nan 0.000 0.446 100 F N -0.558 119.230 119.950 -0.270 0.000 2.622 100 F HA 0.308 4.835 4.527 0.000 0.000 0.338 100 F C -1.780 173.898 175.800 -0.203 0.000 1.334 100 F CA -1.725 56.131 58.000 -0.240 0.000 1.179 100 F CB 1.594 40.365 39.000 -0.382 0.000 1.471 100 F HN 0.060 nan 8.300 nan 0.000 0.576 101 P HA -0.098 nan 4.420 nan 0.000 0.226 101 P C 0.373 177.633 177.300 -0.067 0.000 1.153 101 P CA 1.325 64.379 63.100 -0.077 0.000 0.777 101 P CB 0.457 32.109 31.700 -0.081 0.000 0.794 102 D N -0.800 119.583 120.400 -0.029 0.000 2.395 102 D HA 0.239 4.879 4.640 0.000 0.000 0.213 102 D C 0.742 177.000 176.300 -0.069 0.000 1.110 102 D CA -0.010 53.962 54.000 -0.047 0.000 0.835 102 D CB 0.669 41.464 40.800 -0.007 0.000 0.965 102 D HN 0.115 nan 8.370 nan 0.000 0.505 103 A N 0.149 122.940 122.820 -0.049 0.000 2.282 103 A HA 0.481 4.801 4.320 0.000 0.000 0.319 103 A C -0.722 176.743 177.584 -0.197 0.000 1.121 103 A CA -0.472 51.529 52.037 -0.060 0.000 0.836 103 A CB 0.566 19.594 19.000 0.047 0.000 1.146 103 A HN -0.012 nan 8.150 nan 0.000 0.494 104 Y N 0.243 120.407 120.300 -0.227 0.000 2.442 104 Y HA 0.394 4.944 4.550 0.000 0.000 0.330 104 Y C 0.295 176.120 175.900 -0.125 0.000 1.129 104 Y CA 0.555 58.495 58.100 -0.266 0.000 1.365 104 Y CB 0.947 39.146 38.460 -0.435 0.000 1.233 104 Y HN 0.308 nan 8.280 nan 0.000 0.529 105 V N 4.911 124.904 119.914 0.131 0.000 2.588 105 V HA 0.595 4.715 4.120 0.000 0.000 0.304 105 V C -0.629 175.575 176.094 0.183 0.000 1.042 105 V CA -1.169 61.244 62.300 0.188 0.000 0.877 105 V CB 1.932 33.758 31.823 0.004 0.000 0.996 105 V HN 0.784 nan 8.190 nan 0.000 0.425 106 R N 3.722 124.346 120.500 0.207 0.000 2.686 106 R HA 0.842 5.182 4.340 0.000 0.000 0.286 106 R C -1.726 174.483 176.300 -0.152 0.000 0.969 106 R CA -0.870 55.209 56.100 -0.035 0.000 0.898 106 R CB 2.184 32.399 30.300 -0.142 0.000 1.183 106 R HN 0.535 nan 8.270 nan 0.000 0.456 107 L N 3.565 124.560 121.223 -0.380 0.000 2.289 107 L HA 0.540 4.880 4.340 0.000 0.000 0.285 107 L C -0.585 176.002 176.870 -0.473 0.000 1.049 107 L CA -0.416 54.168 54.840 -0.426 0.000 0.804 107 L CB 1.727 43.434 42.059 -0.586 0.000 1.195 107 L HN 0.673 nan 8.230 nan 0.000 0.428 108 V N 2.223 121.923 119.914 -0.356 0.000 3.126 108 V HA 1.072 5.192 4.120 0.000 0.000 0.314 108 V C -0.639 175.191 176.094 -0.439 0.000 1.138 108 V CA -0.202 61.843 62.300 -0.425 0.000 1.034 108 V CB 1.444 32.962 31.823 -0.508 0.000 1.075 108 V HN 1.179 nan 8.190 nan 0.000 0.442 109 A N 1.307 123.819 122.820 -0.513 0.000 2.515 109 A HA 0.923 5.243 4.320 0.000 0.000 0.298 109 A C -1.516 175.725 177.584 -0.571 0.000 1.059 109 A CA -0.449 51.345 52.037 -0.405 0.000 0.698 109 A CB 1.515 20.489 19.000 -0.044 0.000 1.289 109 A HN 0.856 nan 8.150 nan 0.000 0.404 110 F N 0.854 120.776 119.950 -0.046 0.000 2.480 110 F HA 0.524 5.051 4.527 0.000 0.000 0.329 110 F C 0.107 175.873 175.800 -0.058 0.000 1.091 110 F CA -0.599 57.357 58.000 -0.073 0.000 0.972 110 F CB 1.966 40.967 39.000 0.001 0.000 1.150 110 F HN 0.546 nan 8.300 nan 0.000 0.467 111 D N 1.769 122.210 120.400 0.067 0.000 2.349 111 D HA 0.117 4.757 4.640 0.000 0.000 0.232 111 D C 0.481 176.865 176.300 0.141 0.000 1.071 111 D CA -0.409 53.642 54.000 0.086 0.000 0.832 111 D CB 0.762 41.501 40.800 -0.101 0.000 1.086 111 D HN 0.563 nan 8.370 nan 0.000 0.504 112 N N 3.373 122.179 118.700 0.177 0.000 2.412 112 N HA -0.116 4.624 4.740 0.000 0.000 0.184 112 N C 0.759 176.320 175.510 0.084 0.000 1.101 112 N CA 0.474 53.598 53.050 0.123 0.000 0.881 112 N CB 0.230 38.798 38.487 0.135 0.000 0.969 112 N HN 0.370 nan 8.380 nan 0.000 0.459 113 Q N 1.110 120.968 119.800 0.097 0.000 2.062 113 Q HA 0.095 4.435 4.340 0.000 0.000 0.196 113 Q C 1.384 177.416 176.000 0.053 0.000 0.967 113 Q CA 1.100 56.946 55.803 0.072 0.000 0.832 113 Q CB -0.084 28.706 28.738 0.087 0.000 0.899 113 Q HN 0.455 nan 8.270 nan 0.000 0.442 114 K N 0.734 121.165 120.400 0.053 0.000 2.365 114 K HA -0.023 4.297 4.320 0.000 0.000 0.197 114 K C 0.222 176.835 176.600 0.022 0.000 1.042 114 K CA -0.020 56.285 56.287 0.030 0.000 0.987 114 K CB 0.165 32.675 32.500 0.015 0.000 0.779 114 K HN 0.159 nan 8.250 nan 0.000 0.484 115 Q N 0.792 120.610 119.800 0.031 0.000 2.447 115 Q HA -0.197 4.143 4.340 0.000 0.000 0.348 115 Q C -1.637 174.378 176.000 0.025 0.000 1.421 115 Q CA 0.142 55.959 55.803 0.023 0.000 0.978 115 Q CB -0.948 27.793 28.738 0.005 0.000 1.191 115 Q HN 0.113 nan 8.270 nan 0.000 0.371 116 V N 1.078 121.022 119.914 0.049 0.000 3.048 116 V HA 0.313 4.433 4.120 0.000 0.000 0.303 116 V C -0.924 175.235 176.094 0.107 0.000 1.214 116 V CA -0.582 61.751 62.300 0.055 0.000 0.984 116 V CB 2.174 33.993 31.823 -0.007 0.000 1.054 116 V HN 0.488 nan 8.190 nan 0.000 0.430 117 Q N 2.648 122.534 119.800 0.143 0.000 2.337 117 Q HA 0.254 4.594 4.340 0.000 0.000 0.270 117 Q C 0.128 176.009 176.000 -0.199 0.000 1.002 117 Q CA 0.573 56.364 55.803 -0.019 0.000 0.888 117 Q CB 1.025 29.717 28.738 -0.078 0.000 1.222 117 Q HN 0.763 nan 8.270 nan 0.000 0.400 118 I N 3.856 124.205 120.570 -0.368 0.000 4.288 118 I HA 0.223 4.393 4.170 0.000 0.000 0.331 118 I C -0.360 175.507 176.117 -0.416 0.000 1.322 118 I CA 0.054 61.049 61.300 -0.508 0.000 1.149 118 I CB 0.726 38.118 38.000 -1.014 0.000 1.112 118 I HN 0.767 nan 8.210 nan 0.000 0.403 119 M N -0.558 118.856 119.600 -0.310 0.000 2.603 119 M HA 0.705 5.185 4.480 0.000 0.000 0.275 119 M C -1.483 174.721 176.300 -0.160 0.000 1.226 119 M CA -0.347 54.873 55.300 -0.134 0.000 0.870 119 M CB 2.085 34.718 32.600 0.055 0.000 1.716 119 M HN -0.131 nan 8.290 nan 0.000 0.482 120 G N 2.387 111.147 108.800 -0.067 0.000 2.658 120 G HA2 0.598 4.558 3.960 0.000 0.000 0.301 120 G HA3 0.598 4.558 3.960 0.000 0.000 0.301 120 G C -2.014 172.902 174.900 0.026 0.000 1.481 120 G CA -0.499 44.507 45.100 -0.158 0.000 0.931 120 G HN 1.485 nan 8.290 nan 0.000 0.573 121 F N 0.012 119.940 119.950 -0.038 0.000 2.719 121 F HA 0.760 5.287 4.527 0.000 0.000 0.309 121 F C -1.337 174.473 175.800 0.017 0.000 1.138 121 F CA -1.629 56.387 58.000 0.027 0.000 0.943 121 F CB 1.289 40.406 39.000 0.196 0.000 1.304 121 F HN 0.537 nan 8.300 nan 0.000 0.445 122 L N 2.647 123.997 121.223 0.210 0.000 2.410 122 L HA 0.471 4.811 4.340 0.000 0.000 0.273 122 L C 0.670 177.616 176.870 0.126 0.000 1.152 122 L CA 0.182 55.049 54.840 0.045 0.000 0.855 122 L CB 1.526 43.514 42.059 -0.118 0.000 1.129 122 L HN 0.800 nan 8.230 nan 0.000 0.463 123 V N 1.042 120.968 119.914 0.021 0.000 3.604 123 V HA 0.358 4.478 4.120 0.000 0.000 0.277 123 V C 0.157 176.223 176.094 -0.045 0.000 1.399 123 V CA 0.073 62.394 62.300 0.036 0.000 1.034 123 V CB -0.256 31.574 31.823 0.011 0.000 0.824 123 V HN 0.843 nan 8.190 nan 0.000 0.439 124 Q N 1.642 121.385 119.800 -0.095 0.000 2.353 124 Q HA 0.573 4.913 4.340 0.000 0.000 0.275 124 Q C -1.223 174.613 176.000 -0.274 0.000 1.029 124 Q CA -0.801 54.904 55.803 -0.163 0.000 0.848 124 Q CB 2.739 31.388 28.738 -0.148 0.000 1.390 124 Q HN 0.695 nan 8.270 nan 0.000 0.401 125 R N 2.078 122.350 120.500 -0.381 0.000 2.750 125 R HA 0.702 5.042 4.340 0.000 0.000 0.281 125 R C -2.673 173.314 176.300 -0.521 0.000 0.972 125 R CA -1.842 53.860 56.100 -0.663 0.000 0.912 125 R CB 1.520 31.434 30.300 -0.643 0.000 1.187 125 R HN 0.342 nan 8.270 nan 0.000 0.464 126 P HA -0.029 nan 4.420 nan 0.000 0.266 126 P C 0.028 177.236 177.300 -0.154 0.000 1.195 126 P CA -0.317 62.593 63.100 -0.317 0.000 0.768 126 P CB 0.961 32.484 31.700 -0.294 0.000 0.838 127 K N 1.062 121.417 120.400 -0.074 0.000 2.280 127 K HA -0.063 4.257 4.320 0.000 0.000 0.202 127 K C 2.022 178.655 176.600 0.054 0.000 1.047 127 K CA 1.761 58.051 56.287 0.005 0.000 0.942 127 K CB -1.063 31.436 32.500 -0.001 0.000 0.739 127 K HN 0.776 nan 8.250 nan 0.000 0.457 128 S N -0.168 115.552 115.700 0.034 0.000 2.603 128 S HA 0.267 4.737 4.470 0.000 0.000 0.220 128 S C 0.915 175.584 174.600 0.116 0.000 0.967 128 S CA 0.148 58.385 58.200 0.062 0.000 0.920 128 S CB -0.146 63.079 63.200 0.041 0.000 0.773 128 S HN 0.378 nan 8.310 nan 0.000 0.529 129 A N 1.403 124.322 122.820 0.165 0.000 2.492 129 A HA 0.546 4.866 4.320 0.000 0.000 0.254 129 A C 0.886 178.692 177.584 0.370 0.000 1.091 129 A CA -0.447 51.771 52.037 0.301 0.000 0.768 129 A CB 0.080 19.280 19.000 0.334 0.000 1.028 129 A HN 0.473 nan 8.150 nan 0.000 0.498 130 R N 0.598 121.255 120.500 0.262 0.000 2.565 130 R HA 0.103 4.443 4.340 0.000 0.000 0.347 130 R C -0.165 176.184 176.300 0.081 0.000 1.010 130 R CA 0.509 56.669 56.100 0.100 0.000 1.126 130 R CB 0.524 30.855 30.300 0.051 0.000 1.331 130 R HN 0.844 nan 8.270 nan 0.000 0.552 131 D N -0.194 120.364 120.400 0.263 0.000 2.388 131 D HA -0.025 4.615 4.640 0.000 0.000 0.221 131 D C -0.147 176.327 176.300 0.290 0.000 1.133 131 D CA -0.339 53.793 54.000 0.219 0.000 0.831 131 D CB -0.048 40.899 40.800 0.244 0.000 0.962 131 D HN 0.179 nan 8.370 nan 0.000 0.502 132 W N -0.214 121.137 121.300 0.084 0.000 3.031 132 W HA 0.632 5.292 4.660 0.000 0.000 0.337 132 W C -0.986 175.537 176.519 0.007 0.000 1.187 132 W CA -0.956 56.431 57.345 0.069 0.000 1.166 132 W CB 0.546 30.097 29.460 0.152 0.000 1.437 132 W HN -0.365 nan 8.180 nan 0.000 0.551 133 Q N 2.538 122.323 119.800 -0.026 0.000 2.309 133 Q HA 0.428 4.768 4.340 0.000 0.000 0.264 133 Q C -2.123 173.818 176.000 -0.099 0.000 1.008 133 Q CA -2.044 53.608 55.803 -0.251 0.000 0.853 133 Q CB 2.160 30.765 28.738 -0.221 0.000 1.314 133 Q HN 0.180 nan 8.270 nan 0.000 0.448 134 P HA 0.020 nan 4.420 nan 0.000 0.269 134 P C 0.109 177.406 177.300 -0.006 0.000 1.215 134 P CA 0.173 63.267 63.100 -0.010 0.000 0.780 134 P CB 0.669 32.315 31.700 -0.091 0.000 0.898 135 A N 3.746 126.601 122.820 0.057 0.000 1.915 135 A HA -0.267 4.053 4.320 0.000 0.000 0.220 135 A C 1.727 179.305 177.584 -0.011 0.000 1.198 135 A CA 2.267 54.327 52.037 0.037 0.000 0.647 135 A CB -1.424 17.621 19.000 0.074 0.000 0.825 135 A HN 0.774 nan 8.150 nan 0.000 0.456 136 N N -1.436 117.254 118.700 -0.018 0.000 2.521 136 N HA -0.043 4.697 4.740 0.000 0.000 0.188 136 N C 0.567 176.033 175.510 -0.073 0.000 1.146 136 N CA 0.944 53.976 53.050 -0.030 0.000 0.893 136 N CB 0.018 38.495 38.487 -0.017 0.000 0.975 136 N HN 0.306 nan 8.380 nan 0.000 0.451 137 K N 0.323 120.651 120.400 -0.119 0.000 2.438 137 K HA 0.323 4.643 4.320 0.000 0.000 0.205 137 K C 1.515 177.965 176.600 -0.250 0.000 1.033 137 K CA -0.325 55.866 56.287 -0.161 0.000 1.089 137 K CB 0.317 32.720 32.500 -0.163 0.000 0.857 137 K HN 0.331 nan 8.250 nan 0.000 0.522 138 R N 0.809 121.112 120.500 -0.328 0.000 2.153 138 R HA 0.057 4.397 4.340 0.000 0.000 0.218 138 R C 0.923 176.743 176.300 -0.800 0.000 1.072 138 R CA 1.079 56.779 56.100 -0.667 0.000 0.990 138 R CB 0.139 29.931 30.300 -0.846 0.000 0.889 138 R HN 0.313 nan 8.270 nan 0.000 0.452 139 S N -0.342 115.128 115.700 -0.383 0.000 2.568 139 S HA 0.610 5.080 4.470 0.000 0.000 0.293 139 S C -0.164 174.383 174.600 -0.088 0.000 1.089 139 S CA -0.925 57.179 58.200 -0.161 0.000 0.945 139 S CB 2.279 65.523 63.200 0.075 0.000 1.077 139 S HN 0.003 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.887 119.914 -0.045 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 140 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556