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 2q4d_1_A DATA FIRST_RESID 5 DATA SEQUENCE QRSRFRKICV FCGSHSGHRE VFSDAAIELG NELVKRKIDL VYGGGSVGLX DATA SEQUENCE GLISRRVYEG GLHVLGIIPK ALXPIEISGE TVGDVRVVAD XHERKAAXAQ DATA SEQUENCE EAEAFIALPG GYGTXEELLE XITWSQLGIH KKTVGLLNVD GYYNNLLALF DATA SEQUENCE DTGVEEGFIK PGARNIVVSA PTAKELXEKX EEYT 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.002 0.000 1.003 5 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 5 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 6 R N 0.339 120.837 120.500 -0.004 0.000 2.615 6 R HA 0.640 4.993 4.340 0.023 0.000 0.270 6 R C -0.972 175.320 176.300 -0.014 0.000 1.081 6 R CA 0.345 56.438 56.100 -0.012 0.000 1.154 6 R CB 1.327 31.614 30.300 -0.021 0.000 1.063 6 R HN 0.622 nan 8.270 nan 0.000 0.519 7 S N -0.489 115.192 115.700 -0.031 0.000 2.588 7 S HA 0.250 4.734 4.470 0.023 0.000 0.269 7 S C -0.050 174.459 174.600 -0.150 0.000 1.157 7 S CA -0.930 57.236 58.200 -0.056 0.000 0.824 7 S CB 1.220 64.441 63.200 0.034 0.000 1.126 7 S HN 0.794 nan 8.310 nan 0.000 0.464 8 R N 0.699 120.983 120.500 -0.360 0.000 2.334 8 R HA 0.269 4.623 4.340 0.023 0.000 0.216 8 R C -0.823 175.155 176.300 -0.538 0.000 0.905 8 R CA 0.132 55.944 56.100 -0.481 0.000 1.064 8 R CB -0.274 29.649 30.300 -0.629 0.000 1.046 8 R HN 0.355 nan 8.270 nan 0.000 0.508 9 F N 1.396 121.328 119.950 -0.031 0.000 2.507 9 F HA 0.455 4.994 4.527 0.020 0.000 0.327 9 F C 1.505 177.280 175.800 -0.043 0.000 1.068 9 F CA -1.392 56.579 58.000 -0.048 0.000 0.965 9 F CB 1.762 40.724 39.000 -0.064 0.000 1.192 9 F HN -0.141 nan 8.300 nan 0.000 0.476 10 R N -0.221 120.370 120.500 0.151 0.000 2.412 10 R HA 0.413 4.766 4.340 0.023 0.000 0.212 10 R C -0.601 175.727 176.300 0.046 0.000 0.878 10 R CA -0.098 56.044 56.100 0.070 0.000 1.022 10 R CB 0.462 30.783 30.300 0.034 0.000 1.265 10 R HN 0.457 nan 8.270 nan 0.000 0.620 11 K N 1.258 121.675 120.400 0.029 0.000 2.471 11 K HA 0.505 4.838 4.320 0.023 0.000 0.252 11 K C -1.495 175.036 176.600 -0.116 0.000 0.938 11 K CA -0.369 55.903 56.287 -0.024 0.000 0.796 11 K CB 2.798 35.284 32.500 -0.024 0.000 1.161 11 K HN 0.010 nan 8.250 nan 0.000 0.425 12 I N 2.119 122.605 120.570 -0.141 0.000 2.466 12 I HA 0.280 4.464 4.170 0.023 0.000 0.289 12 I C -0.755 175.231 176.117 -0.218 0.000 1.026 12 I CA -1.016 60.127 61.300 -0.262 0.000 1.078 12 I CB 1.828 39.666 38.000 -0.270 0.000 1.249 12 I HN 0.625 nan 8.210 nan 0.000 0.429 13 C N 7.803 126.917 119.300 -0.310 0.000 2.285 13 C HA 0.650 5.124 4.460 0.023 0.000 0.335 13 C C -0.025 174.750 174.990 -0.359 0.000 1.267 13 C CA -0.233 58.657 59.018 -0.214 0.000 1.762 13 C CB 0.028 27.716 27.740 -0.086 0.000 2.365 13 C HN 0.543 nan 8.230 nan 0.000 0.527 14 V N 7.708 127.488 119.914 -0.224 0.000 2.370 14 V HA 0.434 4.568 4.120 0.023 0.000 0.283 14 V C -0.354 175.693 176.094 -0.078 0.000 1.023 14 V CA -0.267 61.901 62.300 -0.220 0.000 0.857 14 V CB 0.840 32.606 31.823 -0.095 0.000 0.985 14 V HN 0.723 nan 8.190 nan 0.000 0.443 15 F N 4.527 124.522 119.950 0.075 0.000 2.410 15 F HA 0.699 5.240 4.527 0.022 0.000 0.348 15 F C 0.594 176.423 175.800 0.049 0.000 1.106 15 F CA -0.842 57.193 58.000 0.058 0.000 1.163 15 F CB 0.929 39.939 39.000 0.018 0.000 1.129 15 F HN 0.768 nan 8.300 nan 0.000 0.516 16 C N 0.416 119.864 119.300 0.248 0.000 3.045 16 C HA 0.822 5.295 4.460 0.023 0.000 0.338 16 C C -0.096 174.961 174.990 0.112 0.000 1.267 16 C CA -0.850 58.248 59.018 0.134 0.000 1.177 16 C CB 1.030 28.823 27.740 0.088 0.000 1.380 16 C HN 1.130 nan 8.230 nan 0.000 0.469 17 G N 0.189 109.025 108.800 0.059 0.000 2.971 17 G HA2 0.576 4.549 3.960 0.023 0.000 0.235 17 G HA3 0.576 4.549 3.960 0.023 0.000 0.235 17 G C 0.327 175.224 174.900 -0.005 0.000 1.351 17 G CA 0.079 45.201 45.100 0.037 0.000 1.039 17 G HN 1.163 nan 8.290 nan 0.000 0.563 18 S N 0.138 115.781 115.700 -0.095 0.000 2.710 18 S HA 0.207 4.690 4.470 0.023 0.000 0.224 18 S C -0.083 174.293 174.600 -0.373 0.000 0.948 18 S CA -0.116 57.960 58.200 -0.207 0.000 0.949 18 S CB -0.532 62.514 63.200 -0.256 0.000 0.778 18 S HN 0.394 nan 8.310 nan 0.000 0.498 19 H N -0.345 118.700 119.070 -0.041 0.000 2.538 19 H HA 0.351 4.920 4.556 0.021 0.000 0.353 19 H C 0.107 175.382 175.328 -0.088 0.000 1.109 19 H CA -0.552 55.453 56.048 -0.072 0.000 1.192 19 H CB 1.897 31.593 29.762 -0.110 0.000 1.555 19 H HN -0.026 nan 8.280 nan 0.000 0.518 20 S N 1.372 117.099 115.700 0.046 0.000 2.556 20 S HA 0.244 4.728 4.470 0.023 0.000 0.216 20 S C 0.873 175.465 174.600 -0.013 0.000 0.970 20 S CA 0.261 58.469 58.200 0.014 0.000 0.912 20 S CB 0.471 63.693 63.200 0.037 0.000 0.790 20 S HN 1.063 nan 8.310 nan 0.000 0.504 21 G N 1.144 109.887 108.800 -0.096 0.000 2.712 21 G HA2 -0.178 3.796 3.960 0.023 0.000 0.686 21 G HA3 -0.178 3.796 3.960 0.023 0.000 0.686 21 G C -0.033 174.828 174.900 -0.065 0.000 1.321 21 G CA -0.473 44.511 45.100 -0.194 0.000 0.813 21 G HN 0.311 nan 8.290 nan 0.000 0.599 22 H N 0.927 120.032 119.070 0.058 0.000 2.333 22 H HA 0.023 4.592 4.556 0.022 0.000 0.302 22 H C 1.955 177.344 175.328 0.101 0.000 1.075 22 H CA 1.615 57.702 56.048 0.064 0.000 1.348 22 H CB 0.050 29.837 29.762 0.042 0.000 1.393 22 H HN 0.469 nan 8.280 nan 0.000 0.509 23 R N 1.976 122.651 120.500 0.292 0.000 2.389 23 R HA -0.003 4.351 4.340 0.023 0.000 0.295 23 R C 1.037 177.438 176.300 0.169 0.000 1.075 23 R CA -0.236 55.986 56.100 0.204 0.000 1.005 23 R CB 0.855 31.265 30.300 0.183 0.000 0.987 23 R HN 0.267 nan 8.270 nan 0.000 0.452 24 E N 1.953 122.202 120.200 0.082 0.000 2.333 24 E HA -0.135 4.229 4.350 0.023 0.000 0.198 24 E C 1.695 178.295 176.600 -0.001 0.000 1.007 24 E CA 0.616 57.046 56.400 0.050 0.000 0.845 24 E CB -0.071 29.645 29.700 0.027 0.000 0.766 24 E HN 0.432 nan 8.360 nan 0.000 0.507 25 V N 0.264 120.126 119.914 -0.086 0.000 2.392 25 V HA -0.268 3.866 4.120 0.023 0.000 0.249 25 V C 1.756 177.695 176.094 -0.259 0.000 1.059 25 V CA 1.543 63.712 62.300 -0.218 0.000 1.051 25 V CB -0.429 31.177 31.823 -0.361 0.000 0.658 25 V HN 0.082 nan 8.190 nan 0.000 0.455 26 F N 0.604 120.542 119.950 -0.020 0.000 2.186 26 F HA -0.090 4.456 4.527 0.031 0.000 0.299 26 F C 2.734 178.509 175.800 -0.041 0.000 1.090 26 F CA 1.803 59.775 58.000 -0.047 0.000 1.307 26 F CB -0.920 38.032 39.000 -0.079 0.000 1.019 26 F HN 0.110 nan 8.300 nan 0.000 0.489 27 S N -0.196 115.582 115.700 0.130 0.000 2.383 27 S HA -0.169 4.315 4.470 0.023 0.000 0.227 27 S C 1.554 176.170 174.600 0.026 0.000 1.026 27 S CA 1.390 59.629 58.200 0.066 0.000 0.981 27 S CB -0.373 62.858 63.200 0.052 0.000 0.818 27 S HN 0.326 nan 8.310 nan 0.000 0.472 28 D N 2.010 122.413 120.400 0.004 0.000 2.149 28 D HA -0.030 4.624 4.640 0.023 0.000 0.198 28 D C 2.063 178.353 176.300 -0.017 0.000 0.990 28 D CA 1.229 55.219 54.000 -0.016 0.000 0.839 28 D CB -0.470 40.308 40.800 -0.036 0.000 0.948 28 D HN 0.400 nan 8.370 nan 0.000 0.460 29 A N 0.953 123.763 122.820 -0.018 0.000 1.898 29 A HA 0.022 4.356 4.320 0.023 0.000 0.216 29 A C 2.318 179.906 177.584 0.007 0.000 1.181 29 A CA 2.040 54.072 52.037 -0.008 0.000 0.620 29 A CB -0.797 18.202 19.000 -0.001 0.000 0.819 29 A HN 0.224 nan 8.150 nan 0.000 0.442 30 A N 0.062 122.893 122.820 0.019 0.000 1.908 30 A HA -0.141 4.193 4.320 0.023 0.000 0.218 30 A C 2.129 179.704 177.584 -0.015 0.000 1.181 30 A CA 1.675 53.714 52.037 0.004 0.000 0.627 30 A CB -0.639 18.364 19.000 0.005 0.000 0.818 30 A HN 0.511 nan 8.150 nan 0.000 0.445 31 I N -0.742 119.820 120.570 -0.013 0.000 2.252 31 I HA -0.243 3.940 4.170 0.023 0.000 0.245 31 I C 2.511 178.618 176.117 -0.017 0.000 1.102 31 I CA 1.524 62.813 61.300 -0.018 0.000 1.385 31 I CB -0.473 37.520 38.000 -0.013 0.000 1.064 31 I HN 0.425 nan 8.210 nan 0.000 0.414 32 E N 0.510 120.702 120.200 -0.013 0.000 2.085 32 E HA -0.280 4.084 4.350 0.023 0.000 0.194 32 E C 2.109 178.701 176.600 -0.013 0.000 0.994 32 E CA 1.272 57.665 56.400 -0.012 0.000 0.801 32 E CB -0.156 29.538 29.700 -0.010 0.000 0.743 32 E HN 0.284 nan 8.360 nan 0.000 0.453 33 L N 0.470 121.684 121.223 -0.015 0.000 2.093 33 L HA -0.041 4.312 4.340 0.023 0.000 0.208 33 L C 2.138 178.989 176.870 -0.030 0.000 1.085 33 L CA 2.076 56.903 54.840 -0.022 0.000 0.755 33 L CB -0.814 41.229 42.059 -0.025 0.000 0.904 33 L HN 0.081 nan 8.230 nan 0.000 0.435 34 G N -0.630 108.150 108.800 -0.034 0.000 2.446 34 G HA2 -0.315 3.659 3.960 0.023 0.000 0.217 34 G HA3 -0.315 3.659 3.960 0.023 0.000 0.217 34 G C 1.451 176.337 174.900 -0.024 0.000 1.168 34 G CA 0.817 45.895 45.100 -0.038 0.000 0.771 34 G HN 0.452 nan 8.290 nan 0.000 0.551 35 N N 0.839 119.528 118.700 -0.018 0.000 2.104 35 N HA -0.082 4.672 4.740 0.023 0.000 0.190 35 N C 2.107 177.612 175.510 -0.008 0.000 1.024 35 N CA 1.082 54.125 53.050 -0.012 0.000 0.853 35 N CB -0.233 38.248 38.487 -0.009 0.000 1.008 35 N HN 0.265 nan 8.380 nan 0.000 0.424 36 E N 0.756 120.951 120.200 -0.008 0.000 2.204 36 E HA -0.034 4.330 4.350 0.023 0.000 0.194 36 E C 2.194 178.794 176.600 -0.001 0.000 0.989 36 E CA 0.285 56.684 56.400 -0.001 0.000 0.824 36 E CB -0.154 29.546 29.700 -0.001 0.000 0.756 36 E HN 0.427 nan 8.360 nan 0.000 0.477 37 L N -0.012 121.204 121.223 -0.012 0.000 2.095 37 L HA -0.090 4.263 4.340 0.023 0.000 0.204 37 L C 2.457 179.326 176.870 -0.002 0.000 1.080 37 L CA 0.508 55.340 54.840 -0.012 0.000 0.759 37 L CB -0.371 41.669 42.059 -0.031 0.000 0.914 37 L HN -0.024 nan 8.230 nan 0.000 0.439 38 V N 0.219 120.129 119.914 -0.006 0.000 2.270 38 V HA -0.274 3.860 4.120 0.023 0.000 0.245 38 V C 2.393 178.487 176.094 -0.000 0.000 1.043 38 V CA 1.724 64.021 62.300 -0.005 0.000 1.014 38 V CB -0.532 31.285 31.823 -0.010 0.000 0.645 38 V HN 0.411 nan 8.190 nan 0.000 0.447 39 K N -0.098 120.303 120.400 0.001 0.000 2.281 39 K HA -0.143 4.191 4.320 0.023 0.000 0.203 39 K C 1.987 178.592 176.600 0.009 0.000 1.046 39 K CA 1.213 57.502 56.287 0.003 0.000 0.938 39 K CB -0.186 32.316 32.500 0.004 0.000 0.737 39 K HN 0.434 nan 8.250 nan 0.000 0.458 40 R N 0.339 120.848 120.500 0.016 0.000 2.362 40 R HA 0.102 4.456 4.340 0.023 0.000 0.227 40 R C -0.329 175.986 176.300 0.026 0.000 0.905 40 R CA -0.133 55.983 56.100 0.026 0.000 1.067 40 R CB 0.508 30.836 30.300 0.047 0.000 1.078 40 R HN -0.081 nan 8.270 nan 0.000 0.516 41 K N 0.890 121.300 120.400 0.017 0.000 3.239 41 K HA -0.159 4.174 4.320 0.023 0.000 0.270 41 K C -0.857 175.758 176.600 0.026 0.000 1.049 41 K CA 0.799 57.096 56.287 0.016 0.000 0.769 41 K CB -1.749 30.758 32.500 0.012 0.000 1.305 41 K HN 0.319 nan 8.250 nan 0.000 0.469 42 I N 1.303 121.888 120.570 0.026 0.000 2.389 42 I HA 0.174 4.358 4.170 0.023 0.000 0.288 42 I C 0.640 176.770 176.117 0.022 0.000 0.999 42 I CA -0.860 60.457 61.300 0.029 0.000 1.129 42 I CB 1.465 39.480 38.000 0.026 0.000 1.288 42 I HN -0.047 nan 8.210 nan 0.000 0.444 43 D N 5.063 125.486 120.400 0.038 0.000 2.357 43 D HA 0.272 4.926 4.640 0.023 0.000 0.242 43 D C -0.349 175.978 176.300 0.045 0.000 1.153 43 D CA -0.131 53.909 54.000 0.068 0.000 0.918 43 D CB 1.651 42.523 40.800 0.120 0.000 1.181 43 D HN 0.143 nan 8.370 nan 0.000 0.435 44 L N 1.187 122.444 121.223 0.058 0.000 2.344 44 L HA 0.511 4.864 4.340 0.023 0.000 0.272 44 L C -1.054 175.878 176.870 0.104 0.000 1.035 44 L CA -0.479 54.378 54.840 0.028 0.000 0.807 44 L CB 1.808 43.843 42.059 -0.039 0.000 1.237 44 L HN 0.124 nan 8.230 nan 0.000 0.442 45 V N 4.871 124.849 119.914 0.107 0.000 2.760 45 V HA 0.638 4.772 4.120 0.023 0.000 0.309 45 V C -1.158 175.105 176.094 0.281 0.000 1.077 45 V CA -0.425 61.991 62.300 0.193 0.000 0.910 45 V CB 1.478 33.370 31.823 0.114 0.000 1.008 45 V HN 0.893 nan 8.190 nan 0.000 0.424 46 Y N 1.262 121.590 120.300 0.048 0.000 2.871 46 Y HA 0.705 5.270 4.550 0.024 0.000 0.331 46 Y C 0.959 176.904 175.900 0.075 0.000 1.378 46 Y CA -0.636 57.502 58.100 0.064 0.000 1.079 46 Y CB 0.957 39.436 38.460 0.031 0.000 1.441 46 Y HN 0.535 nan 8.280 nan 0.000 0.446 47 G N -0.059 108.622 108.800 -0.199 0.000 2.498 47 G HA2 0.293 4.267 3.960 0.023 0.000 0.219 47 G HA3 0.293 4.267 3.960 0.023 0.000 0.219 47 G C 1.169 175.715 174.900 -0.589 0.000 1.119 47 G CA 0.420 45.347 45.100 -0.289 0.000 0.766 47 G HN 2.144 nan 8.290 nan 0.000 0.552 48 G N -1.612 106.306 108.800 -1.470 0.000 2.176 48 G HA2 0.017 3.990 3.960 0.023 0.000 0.232 48 G HA3 0.017 3.990 3.960 0.023 0.000 0.232 48 G C 0.710 175.383 174.900 -0.379 0.000 0.986 48 G CA 0.218 44.715 45.100 -1.006 0.000 0.643 48 G HN 1.141 nan 8.290 nan 0.000 0.522 49 G N 0.383 109.088 108.800 -0.159 0.000 2.398 49 G HA2 0.527 4.501 3.960 0.023 0.000 0.246 49 G HA3 0.527 4.501 3.960 0.023 0.000 0.246 49 G C 1.120 176.134 174.900 0.190 0.000 1.289 49 G CA 1.021 46.159 45.100 0.063 0.000 0.869 49 G HN 1.354 nan 8.290 nan 0.000 0.543 50 S N 0.489 116.230 115.700 0.069 0.000 2.486 50 S HA 0.129 4.613 4.470 0.023 0.000 0.220 50 S C 1.080 175.690 174.600 0.016 0.000 1.011 50 S CA 0.711 58.940 58.200 0.047 0.000 0.921 50 S CB -0.360 62.844 63.200 0.007 0.000 0.785 50 S HN 1.117 nan 8.310 nan 0.000 0.517 51 V N -2.134 117.779 119.914 -0.002 0.000 3.284 51 V HA 0.915 5.048 4.120 0.023 0.000 0.309 51 V C 0.991 177.067 176.094 -0.031 0.000 1.190 51 V CA -0.265 62.020 62.300 -0.024 0.000 1.038 51 V CB 0.255 32.050 31.823 -0.047 0.000 1.198 51 V HN 0.972 nan 8.190 nan 0.000 0.465 52 G N -0.342 108.436 108.800 -0.038 0.000 2.601 52 G HA2 -0.180 3.793 3.960 0.023 0.000 0.252 52 G HA3 -0.180 3.793 3.960 0.023 0.000 0.252 52 G C -0.282 174.615 174.900 -0.006 0.000 1.294 52 G CA 0.067 45.148 45.100 -0.031 0.000 0.912 52 G HN 1.105 nan 8.290 nan 0.000 0.574 56 L N 0.393 121.573 121.223 -0.072 0.000 2.189 56 L HA 0.428 4.782 4.340 0.023 0.000 0.199 56 L C 2.360 179.170 176.870 -0.101 0.000 1.074 56 L CA 0.605 55.406 54.840 -0.066 0.000 0.783 56 L CB -0.175 41.865 42.059 -0.033 0.000 0.955 56 L HN 0.178 nan 8.230 nan 0.000 0.460 57 I N -0.128 120.365 120.570 -0.129 0.000 2.756 57 I HA -0.239 3.945 4.170 0.023 0.000 0.262 57 I C 2.493 178.464 176.117 -0.243 0.000 1.225 57 I CA 1.091 62.300 61.300 -0.151 0.000 1.472 57 I CB 0.182 38.102 38.000 -0.133 0.000 1.094 57 I HN 0.359 nan 8.210 nan 0.000 0.454 58 S N 0.620 116.094 115.700 -0.377 0.000 2.348 58 S HA -0.095 4.388 4.470 0.023 0.000 0.219 58 S C 2.026 176.497 174.600 -0.215 0.000 1.033 58 S CA 0.323 58.231 58.200 -0.486 0.000 0.974 58 S CB -0.497 62.217 63.200 -0.809 0.000 0.868 58 S HN 0.428 nan 8.310 nan 0.000 0.459 59 R N 0.689 121.097 120.500 -0.152 0.000 2.328 59 R HA 0.176 4.530 4.340 0.023 0.000 0.207 59 R C 2.335 178.643 176.300 0.012 0.000 1.056 59 R CA 0.776 56.843 56.100 -0.056 0.000 1.016 59 R CB -0.138 30.131 30.300 -0.053 0.000 0.872 59 R HN 0.406 nan 8.270 nan 0.000 0.471 60 R N 0.276 120.761 120.500 -0.026 0.000 2.074 60 R HA 0.008 4.362 4.340 0.023 0.000 0.218 60 R C 1.827 178.130 176.300 0.005 0.000 1.137 60 R CA 0.916 57.010 56.100 -0.011 0.000 0.998 60 R CB -0.386 29.894 30.300 -0.034 0.000 0.895 60 R HN -0.074 nan 8.270 nan 0.000 0.442 61 V N 0.964 120.870 119.914 -0.013 0.000 2.594 61 V HA -0.220 3.913 4.120 0.023 0.000 0.253 61 V C 1.863 177.984 176.094 0.045 0.000 1.069 61 V CA 1.798 64.098 62.300 0.000 0.000 1.082 61 V CB -0.738 31.073 31.823 -0.021 0.000 0.680 61 V HN 0.341 nan 8.190 nan 0.000 0.469 62 Y N 1.621 121.874 120.300 -0.077 0.000 2.109 62 Y HA -0.168 4.394 4.550 0.021 0.000 0.285 62 Y C 2.354 178.228 175.900 -0.043 0.000 1.131 62 Y CA 1.903 59.964 58.100 -0.066 0.000 1.121 62 Y CB -0.157 38.258 38.460 -0.074 0.000 0.987 62 Y HN 0.201 nan 8.280 nan 0.000 0.495 63 E N -0.315 119.934 120.200 0.082 0.000 2.533 63 E HA -0.011 4.352 4.350 0.023 0.000 0.203 63 E C 1.595 178.169 176.600 -0.043 0.000 1.101 63 E CA 0.782 57.178 56.400 -0.006 0.000 0.894 63 E CB -0.532 29.192 29.700 0.040 0.000 0.843 63 E HN 0.541 nan 8.360 nan 0.000 0.552 64 G N -1.904 106.868 108.800 -0.048 0.000 3.192 64 G HA2 0.320 4.293 3.960 0.023 0.000 0.239 64 G HA3 0.320 4.293 3.960 0.023 0.000 0.239 64 G C 1.097 175.961 174.900 -0.059 0.000 1.084 64 G CA 0.090 45.165 45.100 -0.042 0.000 0.784 64 G HN 0.351 nan 8.290 nan 0.000 0.540 65 G N -0.300 108.436 108.800 -0.108 0.000 2.195 65 G HA2 -0.250 3.724 3.960 0.023 0.000 0.246 65 G HA3 -0.250 3.724 3.960 0.023 0.000 0.246 65 G C 0.365 175.227 174.900 -0.062 0.000 0.984 65 G CA 0.305 45.340 45.100 -0.107 0.000 0.633 65 G HN 0.457 nan 8.290 nan 0.000 0.525 66 L N 1.208 122.413 121.223 -0.030 0.000 2.379 66 L HA 0.482 4.836 4.340 0.023 0.000 0.269 66 L C 1.202 178.112 176.870 0.067 0.000 1.084 66 L CA -1.246 53.610 54.840 0.027 0.000 0.802 66 L CB 0.935 43.012 42.059 0.029 0.000 1.175 66 L HN 0.256 nan 8.230 nan 0.000 0.448 67 H N 1.917 121.004 119.070 0.028 0.000 2.790 67 H HA 0.277 4.847 4.556 0.022 0.000 0.358 67 H C -1.215 174.171 175.328 0.096 0.000 1.103 67 H CA -0.102 55.988 56.048 0.070 0.000 1.426 67 H CB 1.268 31.063 29.762 0.055 0.000 1.424 67 H HN 0.215 nan 8.280 nan 0.000 0.599 68 V N 6.369 126.041 119.914 -0.404 0.000 2.735 68 V HA 0.250 4.384 4.120 0.023 0.000 0.310 68 V C -0.645 175.355 176.094 -0.155 0.000 1.061 68 V CA -0.831 61.394 62.300 -0.125 0.000 0.913 68 V CB 1.910 33.709 31.823 -0.040 0.000 1.005 68 V HN 0.564 nan 8.190 nan 0.000 0.428 69 L N 3.887 125.214 121.223 0.173 0.000 2.491 69 L HA 0.818 5.171 4.340 0.023 0.000 0.267 69 L C 0.186 177.173 176.870 0.195 0.000 0.971 69 L CA 0.102 55.071 54.840 0.214 0.000 0.857 69 L CB 1.719 43.955 42.059 0.294 0.000 1.226 69 L HN 0.692 nan 8.230 nan 0.000 0.408 70 G N 6.529 115.352 108.800 0.040 0.000 2.922 70 G HA2 0.403 4.377 3.960 0.023 0.000 0.335 70 G HA3 0.403 4.377 3.960 0.023 0.000 0.335 70 G C -0.060 174.714 174.900 -0.210 0.000 1.016 70 G CA -0.382 44.504 45.100 -0.357 0.000 1.306 70 G HN 0.593 nan 8.290 nan 0.000 0.465 71 I N 2.159 122.661 120.570 -0.114 0.000 2.556 71 I HA 0.304 4.487 4.170 0.023 0.000 0.284 71 I C 0.150 176.217 176.117 -0.084 0.000 1.114 71 I CA 0.244 61.516 61.300 -0.047 0.000 1.418 71 I CB 0.994 39.007 38.000 0.022 0.000 1.394 71 I HN 0.288 nan 8.210 nan 0.000 0.552 72 I N 8.230 128.763 120.570 -0.062 0.000 2.743 72 I HA 0.388 4.572 4.170 0.023 0.000 0.292 72 I C -2.745 173.350 176.117 -0.036 0.000 1.343 72 I CA -2.075 59.186 61.300 -0.065 0.000 1.038 72 I CB 3.038 40.977 38.000 -0.103 0.000 1.311 72 I HN 0.237 nan 8.210 nan 0.000 0.426 73 P HA 0.132 nan 4.420 nan 0.000 0.268 73 P C -0.209 177.076 177.300 -0.024 0.000 1.204 73 P CA -0.242 62.845 63.100 -0.021 0.000 0.768 73 P CB 0.599 32.286 31.700 -0.022 0.000 0.842 74 K N 3.235 123.624 120.400 -0.019 0.000 2.113 74 K HA -0.229 4.104 4.320 0.023 0.000 0.208 74 K C 1.524 178.111 176.600 -0.020 0.000 1.047 74 K CA 2.038 58.314 56.287 -0.019 0.000 0.928 74 K CB -0.995 31.497 32.500 -0.013 0.000 0.716 74 K HN 0.331 nan 8.250 nan 0.000 0.446 75 A N 1.315 124.122 122.820 -0.021 0.000 2.172 75 A HA 0.129 4.463 4.320 0.023 0.000 0.216 75 A C 1.133 178.704 177.584 -0.022 0.000 1.154 75 A CA 0.489 52.514 52.037 -0.020 0.000 0.701 75 A CB -0.326 18.661 19.000 -0.020 0.000 0.789 75 A HN 0.256 nan 8.150 nan 0.000 0.465 79 I N -0.226 120.330 120.570 -0.023 0.000 3.226 79 I HA -0.007 4.177 4.170 0.023 0.000 0.277 79 I C 1.949 178.043 176.117 -0.038 0.000 1.243 79 I CA 0.955 62.240 61.300 -0.025 0.000 1.459 79 I CB 0.298 38.286 38.000 -0.020 0.000 1.093 79 I HN 0.044 nan 8.210 nan 0.000 0.453 80 E N 0.893 121.068 120.200 -0.041 0.000 2.110 80 E HA 0.294 4.658 4.350 0.023 0.000 0.194 80 E C 0.722 177.296 176.600 -0.043 0.000 0.944 80 E CA 0.212 56.581 56.400 -0.051 0.000 0.899 80 E CB 0.232 29.896 29.700 -0.060 0.000 0.907 80 E HN 0.079 nan 8.360 nan 0.000 0.473 81 I N 1.961 122.506 120.570 -0.041 0.000 2.618 81 I HA 0.062 4.246 4.170 0.023 0.000 0.284 81 I C -0.243 175.859 176.117 -0.025 0.000 1.146 81 I CA 0.124 61.406 61.300 -0.031 0.000 1.425 81 I CB 0.281 38.260 38.000 -0.035 0.000 1.383 81 I HN 0.110 nan 8.210 nan 0.000 0.562 82 S N 3.299 118.986 115.700 -0.021 0.000 2.533 82 S HA 0.718 5.202 4.470 0.023 0.000 0.271 82 S C 0.174 174.763 174.600 -0.017 0.000 1.143 82 S CA -0.162 58.026 58.200 -0.019 0.000 0.891 82 S CB 1.973 65.162 63.200 -0.019 0.000 1.105 82 S HN 1.118 nan 8.310 nan 0.000 0.468 83 G N 2.159 110.949 108.800 -0.015 0.000 2.990 83 G HA2 -0.268 3.705 3.960 0.023 0.000 0.225 83 G HA3 -0.268 3.705 3.960 0.023 0.000 0.225 83 G C 0.068 174.957 174.900 -0.019 0.000 1.304 83 G CA 1.317 46.408 45.100 -0.015 0.000 0.816 83 G HN 1.677 nan 8.290 nan 0.000 0.528 84 E N -2.041 118.144 120.200 -0.025 0.000 2.164 84 E HA 0.591 4.955 4.350 0.023 0.000 0.240 84 E C -0.550 176.024 176.600 -0.044 0.000 1.335 84 E CA -0.124 56.256 56.400 -0.034 0.000 0.935 84 E CB 0.699 30.374 29.700 -0.042 0.000 1.711 84 E HN 0.997 nan 8.360 nan 0.000 0.510 85 T N -1.783 112.731 114.554 -0.068 0.000 2.841 85 T HA 0.685 5.049 4.350 0.023 0.000 0.296 85 T C -0.993 173.599 174.700 -0.180 0.000 1.166 85 T CA -0.719 61.332 62.100 -0.082 0.000 1.007 85 T CB 1.575 70.408 68.868 -0.058 0.000 1.253 85 T HN 0.508 nan 8.240 nan 0.000 0.511 86 V N 0.952 120.743 119.914 -0.206 0.000 2.569 86 V HA 0.758 4.891 4.120 0.023 0.000 0.301 86 V C 1.062 176.949 176.094 -0.344 0.000 1.044 86 V CA 0.125 62.138 62.300 -0.478 0.000 0.874 86 V CB 0.374 31.929 31.823 -0.446 0.000 1.002 86 V HN 1.731 nan 8.190 nan 0.000 0.424 87 G N 4.626 113.197 108.800 -0.381 0.000 2.528 87 G HA2 -0.174 3.799 3.960 0.023 0.000 0.262 87 G HA3 -0.174 3.799 3.960 0.023 0.000 0.262 87 G C -0.597 174.262 174.900 -0.069 0.000 1.200 87 G CA 0.324 45.363 45.100 -0.101 0.000 0.951 87 G HN 0.694 nan 8.290 nan 0.000 0.566 88 D N 0.279 120.634 120.400 -0.075 0.000 2.163 88 D HA 0.512 5.166 4.640 0.023 0.000 0.248 88 D C 0.011 176.339 176.300 0.048 0.000 1.035 88 D CA -0.154 53.877 54.000 0.050 0.000 0.872 88 D CB 1.847 42.764 40.800 0.194 0.000 1.183 88 D HN 0.416 nan 8.370 nan 0.000 0.445 89 V N 2.862 122.793 119.914 0.029 0.000 2.225 89 V HA 0.175 4.309 4.120 0.023 0.000 0.264 89 V C 0.696 176.791 176.094 0.002 0.000 1.067 89 V CA -0.750 61.547 62.300 -0.004 0.000 0.903 89 V CB 0.317 32.122 31.823 -0.031 0.000 1.136 89 V HN 0.361 nan 8.190 nan 0.000 0.456 90 R N 2.370 122.884 120.500 0.023 0.000 2.583 90 R HA 0.259 4.612 4.340 0.023 0.000 0.274 90 R C -0.916 175.385 176.300 0.001 0.000 0.998 90 R CA 0.294 56.409 56.100 0.026 0.000 1.081 90 R CB 0.636 30.963 30.300 0.045 0.000 0.940 90 R HN 0.428 nan 8.270 nan 0.000 0.413 91 V N 6.035 125.952 119.914 0.005 0.000 2.540 91 V HA 0.412 4.546 4.120 0.023 0.000 0.302 91 V C 0.117 176.214 176.094 0.005 0.000 1.035 91 V CA -0.693 61.604 62.300 -0.004 0.000 0.873 91 V CB 1.453 33.272 31.823 -0.007 0.000 0.992 91 V HN 0.710 nan 8.190 nan 0.000 0.428 92 V N 1.682 121.597 119.914 0.003 0.000 3.182 92 V HA 0.959 5.093 4.120 0.023 0.000 0.311 92 V C 0.904 176.998 176.094 0.001 0.000 1.221 92 V CA 0.080 62.386 62.300 0.010 0.000 1.060 92 V CB 1.622 33.458 31.823 0.022 0.000 1.164 92 V HN 0.828 nan 8.190 nan 0.000 0.466 93 A N 0.179 123.001 122.820 0.003 0.000 2.044 93 A HA 0.409 4.743 4.320 0.023 0.000 0.213 93 A C 0.594 178.167 177.584 -0.019 0.000 1.169 93 A CA 1.298 53.331 52.037 -0.007 0.000 0.724 93 A CB -0.769 18.228 19.000 -0.006 0.000 0.840 93 A HN 1.180 nan 8.150 nan 0.000 0.463 97 E N 2.043 122.339 120.200 0.159 0.000 2.051 97 E HA -0.134 4.230 4.350 0.023 0.000 0.192 97 E C 2.075 178.735 176.600 0.100 0.000 0.991 97 E CA 0.909 57.374 56.400 0.109 0.000 0.799 97 E CB 0.246 29.985 29.700 0.064 0.000 0.748 97 E HN 0.222 nan 8.360 nan 0.000 0.449 98 R N 0.979 121.526 120.500 0.079 0.000 2.073 98 R HA -0.138 4.215 4.340 0.023 0.000 0.234 98 R C 2.075 178.425 176.300 0.084 0.000 1.134 98 R CA 1.159 57.298 56.100 0.065 0.000 0.952 98 R CB 0.119 30.438 30.300 0.033 0.000 0.850 98 R HN -0.044 nan 8.270 nan 0.000 0.433 99 K N 0.333 120.777 120.400 0.073 0.000 2.032 99 K HA -0.129 4.205 4.320 0.023 0.000 0.209 99 K C 2.015 178.686 176.600 0.118 0.000 1.048 99 K CA 1.618 57.924 56.287 0.031 0.000 0.927 99 K CB -0.522 31.965 32.500 -0.022 0.000 0.712 99 K HN 0.254 nan 8.250 nan 0.000 0.441 100 A N 1.618 124.552 122.820 0.189 0.000 1.898 100 A HA 0.078 4.411 4.320 0.023 0.000 0.216 100 A C 1.573 179.291 177.584 0.224 0.000 1.181 100 A CA 1.229 53.424 52.037 0.263 0.000 0.620 100 A CB -0.556 18.575 19.000 0.218 0.000 0.819 100 A HN 0.346 nan 8.150 nan 0.000 0.442 104 Q N 0.744 120.738 119.800 0.324 0.000 2.119 104 Q HA -0.067 4.286 4.340 0.023 0.000 0.201 104 Q C 1.571 177.664 176.000 0.156 0.000 0.972 104 Q CA 2.114 58.055 55.803 0.230 0.000 0.847 104 Q CB -0.025 28.819 28.738 0.176 0.000 0.903 104 Q HN 0.610 nan 8.270 nan 0.000 0.433 105 E N -0.276 120.007 120.200 0.138 0.000 2.216 105 E HA 0.106 4.470 4.350 0.023 0.000 0.192 105 E C -0.052 176.559 176.600 0.018 0.000 0.988 105 E CA 0.651 57.096 56.400 0.076 0.000 0.834 105 E CB -0.132 29.615 29.700 0.078 0.000 0.772 105 E HN 0.308 nan 8.360 nan 0.000 0.479 106 A N 1.238 124.053 122.820 -0.008 0.000 2.327 106 A HA 0.211 4.545 4.320 0.023 0.000 0.283 106 A C 0.617 178.002 177.584 -0.331 0.000 1.127 106 A CA -0.283 51.599 52.037 -0.258 0.000 0.810 106 A CB 0.459 19.125 19.000 -0.558 0.000 1.066 106 A HN -0.012 nan 8.150 nan 0.000 0.492 107 E N 0.504 120.506 120.200 -0.330 0.000 2.476 107 E HA 0.404 4.768 4.350 0.023 0.000 0.199 107 E C 0.265 176.663 176.600 -0.335 0.000 1.021 107 E CA 0.668 56.952 56.400 -0.193 0.000 0.907 107 E CB 0.478 30.184 29.700 0.010 0.000 0.974 107 E HN 0.790 nan 8.360 nan 0.000 0.489 108 A N 0.483 122.851 122.820 -0.752 0.000 2.586 108 A HA 0.637 4.970 4.320 0.023 0.000 0.291 108 A C -1.830 175.060 177.584 -1.157 0.000 1.062 108 A CA -0.817 50.715 52.037 -0.842 0.000 0.666 108 A CB 0.757 19.242 19.000 -0.857 0.000 1.281 108 A HN 0.078 nan 8.150 nan 0.000 0.421 109 F N -0.731 119.014 119.950 -0.342 0.000 2.613 109 F HA 0.818 5.356 4.527 0.019 0.000 0.314 109 F C -0.208 175.357 175.800 -0.391 0.000 1.075 109 F CA -0.686 57.046 58.000 -0.446 0.000 0.945 109 F CB 2.176 40.913 39.000 -0.438 0.000 1.310 109 F HN 0.406 nan 8.300 nan 0.000 0.467 110 I N 1.577 121.989 120.570 -0.264 0.000 2.548 110 I HA 0.468 4.651 4.170 0.023 0.000 0.287 110 I C -0.966 175.087 176.117 -0.107 0.000 1.103 110 I CA -0.874 60.333 61.300 -0.154 0.000 1.049 110 I CB 2.041 39.955 38.000 -0.143 0.000 1.232 110 I HN 0.754 nan 8.210 nan 0.000 0.429 111 A N 8.038 130.879 122.820 0.036 0.000 2.506 111 A HA 0.600 4.934 4.320 0.023 0.000 0.320 111 A C -0.132 177.528 177.584 0.126 0.000 1.424 111 A CA -0.292 51.835 52.037 0.150 0.000 1.044 111 A CB 0.005 19.073 19.000 0.113 0.000 1.140 111 A HN 0.686 nan 8.150 nan 0.000 0.538 112 L N 2.736 124.035 121.223 0.126 0.000 2.474 112 L HA 0.203 4.557 4.340 0.023 0.000 0.259 112 L C -1.873 175.092 176.870 0.157 0.000 1.232 112 L CA -1.706 53.206 54.840 0.119 0.000 0.821 112 L CB 0.307 42.400 42.059 0.057 0.000 1.108 112 L HN 0.379 nan 8.230 nan 0.000 0.495 113 P HA 0.144 nan 4.420 nan 0.000 0.267 113 P C -0.403 176.601 177.300 -0.493 0.000 1.200 113 P CA 0.206 62.931 63.100 -0.624 0.000 0.772 113 P CB 0.673 31.640 31.700 -1.222 0.000 0.855 114 G N 0.200 108.723 108.800 -0.461 0.000 2.356 114 G HA2 0.511 4.485 3.960 0.023 0.000 0.294 114 G HA3 0.511 4.485 3.960 0.023 0.000 0.294 114 G C -0.502 174.404 174.900 0.009 0.000 1.423 114 G CA -0.161 44.844 45.100 -0.158 0.000 0.806 114 G HN 0.622 nan 8.290 nan 0.000 0.527 115 G N -1.361 107.429 108.800 -0.018 0.000 2.546 115 G HA2 0.410 4.384 3.960 0.023 0.000 0.239 115 G HA3 0.410 4.384 3.960 0.023 0.000 0.239 115 G C 0.861 175.762 174.900 0.001 0.000 1.476 115 G CA 0.090 45.139 45.100 -0.085 0.000 1.064 115 G HN 0.482 nan 8.290 nan 0.000 0.561 116 Y N 0.811 121.131 120.300 0.033 0.000 2.102 116 Y HA -0.174 4.391 4.550 0.024 0.000 0.280 116 Y C 3.059 178.955 175.900 -0.005 0.000 1.178 116 Y CA 1.576 59.684 58.100 0.014 0.000 1.146 116 Y CB -1.061 37.398 38.460 -0.002 0.000 0.968 116 Y HN 0.405 nan 8.280 nan 0.000 0.504 117 G N -1.016 107.878 108.800 0.158 0.000 2.422 117 G HA2 -0.168 3.806 3.960 0.023 0.000 0.218 117 G HA3 -0.168 3.806 3.960 0.023 0.000 0.218 117 G C 1.018 175.909 174.900 -0.016 0.000 1.146 117 G CA 1.186 46.316 45.100 0.049 0.000 0.769 117 G HN 0.337 nan 8.290 nan 0.000 0.547 121 E N 1.321 121.160 120.200 -0.602 0.000 2.072 121 E HA -0.104 4.260 4.350 0.023 0.000 0.190 121 E C 2.121 178.201 176.600 -0.867 0.000 0.982 121 E CA 1.301 57.050 56.400 -1.085 0.000 0.803 121 E CB 0.056 28.402 29.700 -2.256 0.000 0.755 121 E HN 0.195 nan 8.360 nan 0.000 0.453 122 L N 1.234 122.136 121.223 -0.536 0.000 1.990 122 L HA -0.212 4.142 4.340 0.023 0.000 0.213 122 L C 2.066 178.844 176.870 -0.154 0.000 1.072 122 L CA 1.734 56.488 54.840 -0.143 0.000 0.755 122 L CB -0.453 41.575 42.059 -0.052 0.000 0.889 122 L HN 0.134 nan 8.230 nan 0.000 0.432 123 L N -0.761 120.373 121.223 -0.148 0.000 2.093 123 L HA -0.131 4.223 4.340 0.023 0.000 0.208 123 L C 1.682 178.431 176.870 -0.202 0.000 1.085 123 L CA 0.691 55.469 54.840 -0.104 0.000 0.755 123 L CB -0.399 41.636 42.059 -0.040 0.000 0.904 123 L HN 0.430 nan 8.230 nan 0.000 0.435 127 T N 0.853 115.383 114.554 -0.040 0.000 2.759 127 T HA -0.178 4.185 4.350 0.023 0.000 0.269 127 T C 1.306 176.106 174.700 0.167 0.000 1.042 127 T CA 2.027 64.150 62.100 0.038 0.000 1.140 127 T CB -0.236 68.650 68.868 0.030 0.000 0.864 127 T HN 0.295 nan 8.240 nan 0.000 0.455 128 W N 1.531 122.726 121.300 -0.177 0.000 2.388 128 W HA 0.088 4.763 4.660 0.025 0.000 0.294 128 W C 2.834 179.223 176.519 -0.217 0.000 1.212 128 W CA -0.079 57.070 57.345 -0.328 0.000 1.271 128 W CB -1.235 27.789 29.460 -0.726 0.000 1.126 128 W HN 0.193 nan 8.180 nan 0.000 0.535 129 S N -0.453 115.383 115.700 0.227 0.000 2.368 129 S HA -0.235 4.249 4.470 0.023 0.000 0.224 129 S C 1.776 176.475 174.600 0.166 0.000 1.029 129 S CA 1.504 59.885 58.200 0.303 0.000 0.988 129 S CB -0.452 62.937 63.200 0.315 0.000 0.838 129 S HN 0.392 nan 8.310 nan 0.000 0.462 130 Q N 0.721 120.586 119.800 0.109 0.000 2.084 130 Q HA -0.038 4.316 4.340 0.023 0.000 0.202 130 Q C 1.578 177.612 176.000 0.056 0.000 0.978 130 Q CA 1.140 56.983 55.803 0.067 0.000 0.844 130 Q CB -0.165 28.593 28.738 0.034 0.000 0.898 130 Q HN 0.461 nan 8.270 nan 0.000 0.426 131 L N -0.274 120.978 121.223 0.048 0.000 2.627 131 L HA 0.137 4.491 4.340 0.023 0.000 0.233 131 L C 1.171 178.043 176.870 0.003 0.000 1.144 131 L CA 0.414 55.262 54.840 0.012 0.000 0.892 131 L CB -0.194 41.854 42.059 -0.018 0.000 1.039 131 L HN 0.581 nan 8.230 nan 0.000 0.442 132 G N 0.344 109.170 108.800 0.042 0.000 2.166 132 G HA2 -0.335 3.639 3.960 0.023 0.000 0.260 132 G HA3 -0.335 3.639 3.960 0.023 0.000 0.260 132 G C 0.928 175.841 174.900 0.022 0.000 0.986 132 G CA 0.636 45.768 45.100 0.053 0.000 0.683 132 G HN 0.412 nan 8.290 nan 0.000 0.527 133 I N 0.363 120.902 120.570 -0.051 0.000 2.163 133 I HA -0.004 4.180 4.170 0.023 0.000 0.243 133 I C 1.572 177.677 176.117 -0.020 0.000 1.085 133 I CA 2.082 63.278 61.300 -0.173 0.000 1.347 133 I CB -0.246 37.463 38.000 -0.486 0.000 1.044 133 I HN 0.732 nan 8.210 nan 0.000 0.408 134 H N -1.088 118.042 119.070 0.100 0.000 2.949 134 H HA 0.473 5.043 4.556 0.023 0.000 0.356 134 H C -0.903 174.526 175.328 0.167 0.000 1.212 134 H CA -1.238 54.901 56.048 0.150 0.000 1.136 134 H CB 1.477 31.394 29.762 0.258 0.000 1.869 134 H HN -0.154 nan 8.280 nan 0.000 0.556 135 K N 2.030 122.602 120.400 0.286 0.000 2.432 135 K HA 0.316 4.650 4.320 0.023 0.000 0.226 135 K C -1.193 175.473 176.600 0.109 0.000 1.057 135 K CA -0.356 56.049 56.287 0.196 0.000 1.034 135 K CB 0.899 33.482 32.500 0.138 0.000 1.561 135 K HN 0.419 nan 8.250 nan 0.000 0.492 136 K N 1.031 121.466 120.400 0.058 0.000 2.535 136 K HA 0.231 4.565 4.320 0.023 0.000 0.250 136 K C -0.749 175.910 176.600 0.099 0.000 0.948 136 K CA -0.683 55.601 56.287 -0.004 0.000 0.796 136 K CB 2.252 34.610 32.500 -0.236 0.000 1.216 136 K HN 0.136 nan 8.250 nan 0.000 0.432 137 T N 1.541 116.164 114.554 0.114 0.000 2.940 137 T HA 0.096 4.460 4.350 0.023 0.000 0.309 137 T C 0.025 174.707 174.700 -0.029 0.000 1.056 137 T CA -0.225 61.867 62.100 -0.012 0.000 1.137 137 T CB 0.466 69.355 68.868 0.036 0.000 0.976 137 T HN 0.165 nan 8.240 nan 0.000 0.547 138 V N 2.979 122.835 119.914 -0.097 0.000 2.378 138 V HA 0.662 4.796 4.120 0.023 0.000 0.288 138 V C 0.745 176.792 176.094 -0.079 0.000 1.016 138 V CA -0.681 61.615 62.300 -0.006 0.000 0.840 138 V CB 1.366 33.198 31.823 0.015 0.000 0.994 138 V HN 1.059 nan 8.190 nan 0.000 0.431 139 G N 4.226 112.992 108.800 -0.058 0.000 2.667 139 G HA2 0.915 4.889 3.960 0.023 0.000 0.310 139 G HA3 0.915 4.889 3.960 0.023 0.000 0.310 139 G C -0.982 173.901 174.900 -0.030 0.000 1.259 139 G CA -0.822 44.239 45.100 -0.065 0.000 1.019 139 G HN 1.151 nan 8.290 nan 0.000 0.496 140 L N -1.566 119.651 121.223 -0.011 0.000 2.949 140 L HA 0.431 4.784 4.340 0.023 0.000 0.258 140 L C -1.348 175.571 176.870 0.083 0.000 0.941 140 L CA -1.061 53.788 54.840 0.015 0.000 1.053 140 L CB 1.136 43.153 42.059 -0.070 0.000 1.550 140 L HN 0.520 nan 8.230 nan 0.000 0.493 141 L N 3.115 124.401 121.223 0.105 0.000 2.530 141 L HA 0.289 4.642 4.340 0.023 0.000 0.273 141 L C 0.595 177.600 176.870 0.224 0.000 1.141 141 L CA 0.743 55.657 54.840 0.123 0.000 0.905 141 L CB 0.286 42.400 42.059 0.092 0.000 1.202 141 L HN 0.764 nan 8.230 nan 0.000 0.473 142 N N 4.327 123.154 118.700 0.213 0.000 3.250 142 N HA 0.070 4.824 4.740 0.023 0.000 0.307 142 N C -0.854 174.780 175.510 0.206 0.000 1.355 142 N CA -0.342 52.877 53.050 0.283 0.000 1.192 142 N CB -0.252 38.374 38.487 0.230 0.000 1.478 142 N HN 0.413 nan 8.380 nan 0.000 0.543 143 V N 1.756 121.791 119.914 0.203 0.000 2.583 143 V HA -0.118 4.016 4.120 0.023 0.000 0.302 143 V C 1.094 177.235 176.094 0.080 0.000 1.033 143 V CA 0.406 62.760 62.300 0.089 0.000 1.194 143 V CB -0.239 31.608 31.823 0.041 0.000 0.879 143 V HN 0.677 nan 8.190 nan 0.000 0.482 144 D N 3.919 124.306 120.400 -0.021 0.000 2.782 144 D HA -0.217 4.437 4.640 0.023 0.000 0.231 144 D C 1.157 177.497 176.300 0.067 0.000 1.163 144 D CA 1.766 55.758 54.000 -0.013 0.000 0.680 144 D CB -1.099 39.642 40.800 -0.097 0.000 1.062 144 D HN 1.610 nan 8.370 nan 0.000 0.425 145 G N -1.300 107.562 108.800 0.103 0.000 2.160 145 G HA2 -0.443 3.531 3.960 0.023 0.000 0.251 145 G HA3 -0.443 3.531 3.960 0.023 0.000 0.251 145 G C 0.598 175.562 174.900 0.107 0.000 1.008 145 G CA 0.627 45.789 45.100 0.102 0.000 0.724 145 G HN 0.610 nan 8.290 nan 0.000 0.514 146 Y N -0.146 120.176 120.300 0.037 0.000 2.139 146 Y HA -0.199 4.360 4.550 0.014 0.000 0.282 146 Y C 2.196 177.916 175.900 -0.300 0.000 1.179 146 Y CA 2.671 60.704 58.100 -0.113 0.000 1.161 146 Y CB -0.050 38.312 38.460 -0.163 0.000 0.970 146 Y HN 0.403 nan 8.280 nan 0.000 0.511 147 Y N -0.484 119.923 120.300 0.178 0.000 2.485 147 Y HA 0.116 4.673 4.550 0.011 0.000 0.260 147 Y C 1.573 177.450 175.900 -0.039 0.000 1.173 147 Y CA -0.119 58.008 58.100 0.044 0.000 1.252 147 Y CB -0.562 37.974 38.460 0.127 0.000 1.123 147 Y HN 0.123 nan 8.280 nan 0.000 0.524 148 N N 0.433 119.178 118.700 0.074 0.000 2.322 148 N HA -0.197 4.556 4.740 0.023 0.000 0.189 148 N C 1.362 176.859 175.510 -0.020 0.000 1.012 148 N CA 1.256 54.326 53.050 0.034 0.000 0.880 148 N CB -0.121 38.377 38.487 0.018 0.000 0.967 148 N HN 0.338 nan 8.380 nan 0.000 0.439 149 N N -0.244 118.418 118.700 -0.063 0.000 2.376 149 N HA -0.032 4.722 4.740 0.023 0.000 0.177 149 N C 1.528 176.957 175.510 -0.134 0.000 1.024 149 N CA 0.254 53.249 53.050 -0.092 0.000 0.893 149 N CB -0.021 38.394 38.487 -0.121 0.000 0.980 149 N HN 0.225 nan 8.380 nan 0.000 0.439 150 L N 1.157 122.292 121.223 -0.147 0.000 2.095 150 L HA 0.100 4.454 4.340 0.023 0.000 0.204 150 L C 1.996 178.444 176.870 -0.704 0.000 1.080 150 L CA 1.041 55.644 54.840 -0.396 0.000 0.759 150 L CB -0.409 41.486 42.059 -0.272 0.000 0.914 150 L HN 0.013 nan 8.230 nan 0.000 0.439 151 L N -0.494 120.535 121.223 -0.322 0.000 2.046 151 L HA -0.163 4.191 4.340 0.023 0.000 0.208 151 L C 2.677 179.516 176.870 -0.051 0.000 1.077 151 L CA 1.156 55.923 54.840 -0.122 0.000 0.747 151 L CB -0.992 41.103 42.059 0.061 0.000 0.896 151 L HN 0.365 nan 8.230 nan 0.000 0.432 152 A N 0.042 122.825 122.820 -0.062 0.000 1.933 152 A HA -0.217 4.116 4.320 0.023 0.000 0.218 152 A C 2.213 179.788 177.584 -0.014 0.000 1.175 152 A CA 1.583 53.612 52.037 -0.014 0.000 0.628 152 A CB -0.602 18.386 19.000 -0.020 0.000 0.814 152 A HN 0.337 nan 8.150 nan 0.000 0.444 153 L N -1.332 119.829 121.223 -0.103 0.000 2.046 153 L HA -0.071 4.282 4.340 0.023 0.000 0.208 153 L C 2.111 179.034 176.870 0.088 0.000 1.077 153 L CA 1.902 56.706 54.840 -0.060 0.000 0.747 153 L CB -0.745 41.218 42.059 -0.159 0.000 0.896 153 L HN 0.316 nan 8.230 nan 0.000 0.432 154 F N 0.421 120.399 119.950 0.047 0.000 2.102 154 F HA -0.194 4.344 4.527 0.018 0.000 0.298 154 F C 2.433 178.267 175.800 0.058 0.000 1.105 154 F CA 1.219 59.249 58.000 0.050 0.000 1.239 154 F CB -1.420 37.606 39.000 0.043 0.000 0.991 154 F HN 0.201 nan 8.300 nan 0.000 0.474 155 D N -0.327 120.218 120.400 0.243 0.000 2.104 155 D HA -0.155 4.498 4.640 0.023 0.000 0.194 155 D C 2.246 178.626 176.300 0.133 0.000 0.994 155 D CA 2.073 56.166 54.000 0.155 0.000 0.830 155 D CB -0.899 39.966 40.800 0.109 0.000 0.959 155 D HN 0.206 nan 8.370 nan 0.000 0.452 156 T N 0.266 114.894 114.554 0.122 0.000 2.699 156 T HA -0.134 4.229 4.350 0.023 0.000 0.268 156 T C 1.971 176.768 174.700 0.161 0.000 1.036 156 T CA 1.582 63.752 62.100 0.116 0.000 1.147 156 T CB -0.681 68.243 68.868 0.094 0.000 0.862 156 T HN 0.303 nan 8.240 nan 0.000 0.446 157 G N 0.799 109.718 108.800 0.200 0.000 2.418 157 G HA2 -0.162 3.811 3.960 0.023 0.000 0.217 157 G HA3 -0.162 3.811 3.960 0.023 0.000 0.217 157 G C 1.698 176.718 174.900 0.198 0.000 1.158 157 G CA 0.867 46.119 45.100 0.253 0.000 0.771 157 G HN 0.445 nan 8.290 nan 0.000 0.545 158 V N 1.964 121.965 119.914 0.145 0.000 2.270 158 V HA -0.185 3.949 4.120 0.023 0.000 0.245 158 V C 2.789 178.918 176.094 0.058 0.000 1.043 158 V CA 2.368 64.722 62.300 0.090 0.000 1.014 158 V CB -0.629 31.244 31.823 0.084 0.000 0.645 158 V HN 0.799 nan 8.190 nan 0.000 0.447 159 E N 0.207 120.447 120.200 0.067 0.000 2.265 159 E HA -0.226 4.138 4.350 0.023 0.000 0.196 159 E C 1.422 178.034 176.600 0.021 0.000 0.996 159 E CA 1.337 57.763 56.400 0.042 0.000 0.832 159 E CB -0.184 29.546 29.700 0.050 0.000 0.756 159 E HN 0.552 nan 8.360 nan 0.000 0.491 160 E N -0.026 120.198 120.200 0.040 0.000 2.463 160 E HA 0.108 4.472 4.350 0.023 0.000 0.193 160 E C 1.112 177.557 176.600 -0.258 0.000 1.041 160 E CA 0.510 56.898 56.400 -0.020 0.000 0.879 160 E CB 0.971 30.764 29.700 0.155 0.000 0.997 160 E HN 0.496 nan 8.360 nan 0.000 0.478 161 G N 1.023 109.714 108.800 -0.182 0.000 2.179 161 G HA2 -0.321 3.653 3.960 0.023 0.000 0.260 161 G HA3 -0.321 3.653 3.960 0.023 0.000 0.260 161 G C 0.714 175.431 174.900 -0.306 0.000 0.977 161 G CA 0.314 45.253 45.100 -0.268 0.000 0.641 161 G HN 0.299 nan 8.290 nan 0.000 0.533 162 F N 0.535 120.502 119.950 0.028 0.000 2.615 162 F HA 0.463 5.003 4.527 0.021 0.000 0.297 162 F C 1.464 177.279 175.800 0.024 0.000 1.124 162 F CA 0.324 58.340 58.000 0.027 0.000 1.451 162 F CB 0.344 39.364 39.000 0.033 0.000 1.103 162 F HN 0.145 nan 8.300 nan 0.000 0.569 163 I N 0.278 120.944 120.570 0.160 0.000 2.478 163 I HA 0.208 4.392 4.170 0.023 0.000 0.287 163 I C -0.306 175.842 176.117 0.053 0.000 1.042 163 I CA -0.888 60.471 61.300 0.098 0.000 1.067 163 I CB 1.879 39.938 38.000 0.097 0.000 1.233 163 I HN -0.204 nan 8.210 nan 0.000 0.431 164 K N 5.917 126.338 120.400 0.035 0.000 2.102 164 K HA 0.315 4.648 4.320 0.023 0.000 0.244 164 K C -1.750 174.866 176.600 0.027 0.000 1.021 164 K CA -1.285 55.016 56.287 0.024 0.000 0.913 164 K CB 0.617 33.129 32.500 0.020 0.000 1.062 164 K HN 0.194 nan 8.250 nan 0.000 0.485 165 P HA -0.191 nan 4.420 nan 0.000 0.210 165 P C 1.256 178.578 177.300 0.037 0.000 1.189 165 P CA 1.458 64.577 63.100 0.033 0.000 0.920 165 P CB -0.129 31.589 31.700 0.029 0.000 0.782 166 G N -0.070 108.752 108.800 0.037 0.000 2.547 166 G HA2 -0.367 3.607 3.960 0.023 0.000 0.221 166 G HA3 -0.367 3.607 3.960 0.023 0.000 0.221 166 G C 1.653 176.585 174.900 0.054 0.000 1.140 166 G CA 1.473 46.602 45.100 0.048 0.000 0.760 166 G HN 0.384 nan 8.290 nan 0.000 0.583 167 A N 0.734 123.573 122.820 0.032 0.000 1.877 167 A HA -0.037 4.297 4.320 0.023 0.000 0.216 167 A C 2.339 179.906 177.584 -0.029 0.000 1.186 167 A CA 2.226 54.268 52.037 0.008 0.000 0.620 167 A CB -0.467 18.530 19.000 -0.004 0.000 0.822 167 A HN 0.353 nan 8.150 nan 0.000 0.443 168 R N 1.037 121.524 120.500 -0.022 0.000 2.159 168 R HA -0.086 4.267 4.340 0.023 0.000 0.237 168 R C 1.381 177.683 176.300 0.004 0.000 1.131 168 R CA 1.981 58.059 56.100 -0.037 0.000 0.982 168 R CB -1.040 29.276 30.300 0.025 0.000 0.868 168 R HN 0.769 nan 8.270 nan 0.000 0.453 169 N N -0.330 118.402 118.700 0.054 0.000 2.512 169 N HA -0.044 4.710 4.740 0.023 0.000 0.183 169 N C 1.240 176.849 175.510 0.166 0.000 1.073 169 N CA 0.775 53.898 53.050 0.123 0.000 0.911 169 N CB -0.025 38.547 38.487 0.141 0.000 0.964 169 N HN 0.265 nan 8.380 nan 0.000 0.447 170 I N 0.929 121.543 120.570 0.073 0.000 2.252 170 I HA -0.126 4.058 4.170 0.023 0.000 0.245 170 I C 0.615 176.641 176.117 -0.152 0.000 1.102 170 I CA 0.550 61.858 61.300 0.013 0.000 1.385 170 I CB -0.116 37.883 38.000 -0.002 0.000 1.064 170 I HN -0.108 nan 8.210 nan 0.000 0.414 171 V N 2.906 122.752 119.914 -0.113 0.000 2.529 171 V HA 0.000 4.134 4.120 0.023 0.000 0.292 171 V C 0.059 176.108 176.094 -0.076 0.000 1.028 171 V CA 0.214 62.461 62.300 -0.088 0.000 1.074 171 V CB 0.857 32.673 31.823 -0.011 0.000 0.958 171 V HN -0.010 nan 8.190 nan 0.000 0.481 172 V N 5.091 124.939 119.914 -0.110 0.000 2.357 172 V HA 0.487 4.620 4.120 0.023 0.000 0.281 172 V C 0.026 176.111 176.094 -0.016 0.000 1.015 172 V CA -0.047 62.207 62.300 -0.078 0.000 0.827 172 V CB 1.459 33.176 31.823 -0.176 0.000 1.018 172 V HN 0.904 nan 8.190 nan 0.000 0.432 173 S N 3.540 119.260 115.700 0.034 0.000 2.677 173 S HA 1.003 5.487 4.470 0.023 0.000 0.304 173 S C -0.540 174.099 174.600 0.065 0.000 1.108 173 S CA 0.255 58.489 58.200 0.057 0.000 0.944 173 S CB 2.148 65.402 63.200 0.091 0.000 1.127 173 S HN 1.374 nan 8.310 nan 0.000 0.511 174 A N 1.754 124.617 122.820 0.072 0.000 2.608 174 A HA 0.734 5.068 4.320 0.023 0.000 0.292 174 A C -2.701 174.926 177.584 0.072 0.000 1.066 174 A CA -1.019 51.058 52.037 0.066 0.000 0.676 174 A CB 0.999 20.029 19.000 0.051 0.000 1.277 174 A HN 0.542 nan 8.150 nan 0.000 0.413 175 P HA 0.074 nan 4.420 nan 0.000 0.240 175 P C 0.516 177.837 177.300 0.034 0.000 1.190 175 P CA 1.335 64.467 63.100 0.053 0.000 0.781 175 P CB 0.197 31.921 31.700 0.039 0.000 0.931 176 T N -5.272 109.300 114.554 0.030 0.000 2.906 176 T HA 0.671 5.034 4.350 0.023 0.000 0.295 176 T C 1.088 175.801 174.700 0.021 0.000 1.061 176 T CA -0.291 61.820 62.100 0.018 0.000 1.000 176 T CB 1.856 70.731 68.868 0.011 0.000 1.103 176 T HN -0.113 nan 8.240 nan 0.000 0.486 177 A N 1.550 124.378 122.820 0.013 0.000 1.972 177 A HA -0.011 4.322 4.320 0.023 0.000 0.219 177 A C 2.226 179.817 177.584 0.012 0.000 1.169 177 A CA 1.890 53.932 52.037 0.009 0.000 0.635 177 A CB -0.783 18.217 19.000 -0.000 0.000 0.810 177 A HN 0.965 nan 8.150 nan 0.000 0.446 178 K N -0.206 120.202 120.400 0.013 0.000 2.001 178 K HA -0.199 4.134 4.320 0.023 0.000 0.208 178 K C 2.116 178.732 176.600 0.026 0.000 1.048 178 K CA 1.693 57.991 56.287 0.018 0.000 0.932 178 K CB -0.235 32.273 32.500 0.014 0.000 0.715 178 K HN 0.583 nan 8.250 nan 0.000 0.437 179 E N 0.444 120.661 120.200 0.027 0.000 2.077 179 E HA -0.164 4.200 4.350 0.023 0.000 0.193 179 E C 0.870 177.495 176.600 0.041 0.000 0.989 179 E CA 0.382 56.803 56.400 0.035 0.000 0.800 179 E CB -0.110 29.611 29.700 0.034 0.000 0.746 179 E HN 0.172 nan 8.360 nan 0.000 0.452 186 E N 0.372 120.649 120.200 0.127 0.000 2.499 186 E HA 0.113 4.476 4.350 0.023 0.000 0.207 186 E C -0.645 176.037 176.600 0.137 0.000 1.034 186 E CA -0.252 56.203 56.400 0.092 0.000 1.098 186 E CB 0.172 29.915 29.700 0.072 0.000 1.148 186 E HN 0.118 nan 8.360 nan 0.000 0.447 187 Y N 1.223 121.560 120.300 0.062 0.000 2.387 187 Y HA 0.354 4.917 4.550 0.023 0.000 0.330 187 Y C 0.344 176.274 175.900 0.050 0.000 1.133 187 Y CA -0.329 57.811 58.100 0.066 0.000 1.152 187 Y CB 1.071 39.590 38.460 0.099 0.000 1.215 187 Y HN -0.048 nan 8.280 nan 0.000 0.466 188 T N 0.000 113.980 114.554 -0.956 0.000 3.816 188 T HA 0.000 4.364 4.350 0.023 0.000 0.228 188 T CA 0.000 61.712 62.100 -0.647 0.000 1.349 188 T CB 0.000 68.693 68.868 -0.291 0.000 0.612 188 T HN 0.000 nan 8.240 nan 0.000 0.658