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 2q9k_1_A DATA FIRST_RESID 4 DATA SEQUENCE KVEHRLSEQQ XKALTDLPLV FLITHDQSKS WPITHAISWV YAKDETTIRF DATA SEQUENCE AIEADSLLVK TLADHPVFTL IFFADQSTYS LTCTDVAAWE TTARLPLKVA DATA SEQUENCE LYEGQIKEVR DILFYGAAVS DRPRVYKTYD EAAAXQLDQQ IQDILKG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.594 176.600 -0.010 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.509 32.500 0.016 0.000 1.064 5 V N 2.158 122.051 119.914 -0.036 0.000 2.546 5 V HA 0.296 4.415 4.120 -0.002 0.000 0.284 5 V C 0.045 175.992 176.094 -0.245 0.000 1.050 5 V CA -0.287 61.942 62.300 -0.118 0.000 0.981 5 V CB 1.078 32.832 31.823 -0.115 0.000 0.990 5 V HN 0.684 nan 8.190 nan 0.000 0.474 6 E N 2.482 122.505 120.200 -0.295 0.000 2.264 6 E HA 0.485 4.834 4.350 -0.002 0.000 0.260 6 E C -0.234 176.030 176.600 -0.560 0.000 0.961 6 E CA -0.658 55.556 56.400 -0.310 0.000 0.834 6 E CB 1.403 31.038 29.700 -0.109 0.000 1.230 6 E HN 0.660 nan 8.360 nan 0.000 0.412 7 H N 0.121 119.201 119.070 0.015 0.000 2.785 7 H HA 0.214 4.769 4.556 -0.002 0.000 0.268 7 H C 0.261 175.590 175.328 0.001 0.000 1.153 7 H CA 0.037 56.090 56.048 0.009 0.000 1.111 7 H CB 1.413 31.178 29.762 0.005 0.000 1.633 7 H HN 0.391 nan 8.280 nan 0.000 0.576 8 R N -0.116 120.413 120.500 0.048 0.000 2.752 8 R HA 0.468 4.806 4.340 -0.002 0.000 0.271 8 R C -1.486 174.808 176.300 -0.010 0.000 1.026 8 R CA -0.841 55.273 56.100 0.022 0.000 0.901 8 R CB 1.320 31.634 30.300 0.024 0.000 1.243 8 R HN -0.117 nan 8.270 nan 0.000 0.463 9 L N 1.841 123.049 121.223 -0.025 0.000 2.375 9 L HA 0.342 4.681 4.340 -0.002 0.000 0.271 9 L C 0.705 177.546 176.870 -0.047 0.000 1.107 9 L CA -0.683 54.129 54.840 -0.047 0.000 0.806 9 L CB 1.703 43.718 42.059 -0.074 0.000 1.146 9 L HN 0.904 nan 8.230 nan 0.000 0.447 10 S N 0.850 116.513 115.700 -0.061 0.000 2.634 10 S HA 0.166 4.635 4.470 -0.002 0.000 0.261 10 S C 0.837 175.411 174.600 -0.044 0.000 1.271 10 S CA -0.729 57.442 58.200 -0.048 0.000 0.985 10 S CB 1.127 64.293 63.200 -0.056 0.000 0.968 10 S HN 0.599 nan 8.310 nan 0.000 0.568 11 E N 0.309 120.492 120.200 -0.029 0.000 2.077 11 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 11 E C 1.985 178.572 176.600 -0.022 0.000 0.989 11 E CA 1.078 57.463 56.400 -0.026 0.000 0.800 11 E CB -0.283 29.408 29.700 -0.014 0.000 0.746 11 E HN 0.602 nan 8.360 nan 0.000 0.452 12 Q N 0.794 120.586 119.800 -0.013 0.000 2.167 12 Q HA -0.036 4.303 4.340 -0.002 0.000 0.202 12 Q C 0.877 176.884 176.000 0.012 0.000 0.970 12 Q CA 0.761 56.568 55.803 0.006 0.000 0.855 12 Q CB -0.026 28.725 28.738 0.022 0.000 0.911 12 Q HN 0.428 nan 8.270 nan 0.000 0.438 16 A N 1.288 124.119 122.820 0.020 0.000 2.067 16 A HA 0.111 4.430 4.320 -0.002 0.000 0.219 16 A C 1.459 179.057 177.584 0.024 0.000 1.158 16 A CA 0.946 53.026 52.037 0.071 0.000 0.661 16 A CB -0.233 18.878 19.000 0.185 0.000 0.801 16 A HN 0.274 nan 8.150 nan 0.000 0.452 17 L N -0.137 121.034 121.223 -0.088 0.000 2.818 17 L HA 0.117 4.456 4.340 -0.002 0.000 0.243 17 L C 1.083 177.842 176.870 -0.185 0.000 1.185 17 L CA 0.679 55.424 54.840 -0.159 0.000 0.988 17 L CB 0.376 42.245 42.059 -0.317 0.000 1.292 17 L HN 0.462 nan 8.230 nan 0.000 0.519 18 T N -6.498 107.964 114.554 -0.153 0.000 3.231 18 T HA 0.169 4.518 4.350 -0.002 0.000 0.292 18 T C 0.351 175.089 174.700 0.062 0.000 1.001 18 T CA -0.305 61.683 62.100 -0.187 0.000 0.920 18 T CB 0.219 68.851 68.868 -0.392 0.000 1.140 18 T HN -0.116 nan 8.240 nan 0.000 0.525 19 D N 1.017 121.458 120.400 0.068 0.000 2.804 19 D HA 0.302 4.941 4.640 -0.002 0.000 0.308 19 D C 0.079 176.443 176.300 0.106 0.000 1.371 19 D CA -0.713 53.344 54.000 0.094 0.000 0.823 19 D CB -0.153 40.687 40.800 0.066 0.000 1.126 19 D HN 0.107 nan 8.370 nan 0.000 0.467 20 L N 0.738 122.046 121.223 0.141 0.000 3.795 20 L HA -0.184 4.155 4.340 -0.002 0.000 0.489 20 L C -2.014 174.912 176.870 0.093 0.000 1.259 20 L CA 0.306 55.236 54.840 0.150 0.000 0.765 20 L CB -1.661 40.502 42.059 0.174 0.000 1.519 20 L HN 0.262 nan 8.230 nan 0.000 0.842 21 P HA 0.240 nan 4.420 nan 0.000 0.274 21 P C -0.140 177.167 177.300 0.011 0.000 1.246 21 P CA -0.805 62.328 63.100 0.056 0.000 0.795 21 P CB 1.094 32.846 31.700 0.086 0.000 1.006 22 L N 2.850 124.059 121.223 -0.024 0.000 2.315 22 L HA 0.315 4.654 4.340 -0.002 0.000 0.283 22 L C -0.250 176.517 176.870 -0.172 0.000 1.089 22 L CA -0.232 54.529 54.840 -0.131 0.000 0.833 22 L CB -0.003 41.962 42.059 -0.157 0.000 1.170 22 L HN 0.253 nan 8.230 nan 0.000 0.442 23 V N 1.795 121.547 119.914 -0.271 0.000 3.102 23 V HA 0.650 4.769 4.120 -0.002 0.000 0.312 23 V C -0.865 174.937 176.094 -0.487 0.000 1.135 23 V CA -0.854 61.288 62.300 -0.262 0.000 1.022 23 V CB 1.924 33.734 31.823 -0.022 0.000 1.056 23 V HN 0.502 nan 8.190 nan 0.000 0.436 24 F N 2.741 122.755 119.950 0.107 0.000 2.402 24 F HA 0.724 5.250 4.527 -0.002 0.000 0.355 24 F C -0.258 175.568 175.800 0.043 0.000 1.123 24 F CA -0.743 57.295 58.000 0.064 0.000 1.021 24 F CB 1.675 40.717 39.000 0.070 0.000 1.160 24 F HN 0.531 nan 8.300 nan 0.000 0.451 25 L N 5.524 126.831 121.223 0.140 0.000 2.275 25 L HA 0.647 4.986 4.340 -0.002 0.000 0.288 25 L C -0.876 176.067 176.870 0.123 0.000 1.046 25 L CA -0.176 54.675 54.840 0.019 0.000 0.805 25 L CB 0.467 42.375 42.059 -0.251 0.000 1.193 25 L HN 0.486 nan 8.230 nan 0.000 0.426 26 I N 4.830 125.491 120.570 0.152 0.000 2.436 26 I HA 0.530 4.699 4.170 -0.002 0.000 0.289 26 I C -0.213 176.014 176.117 0.184 0.000 1.010 26 I CA -0.326 61.072 61.300 0.164 0.000 1.098 26 I CB 1.978 40.072 38.000 0.156 0.000 1.266 26 I HN 0.744 nan 8.210 nan 0.000 0.434 27 T N -0.117 114.540 114.554 0.171 0.000 2.887 27 T HA 0.526 4.875 4.350 -0.002 0.000 0.292 27 T C -0.705 174.089 174.700 0.156 0.000 1.087 27 T CA -0.800 61.409 62.100 0.182 0.000 1.009 27 T CB 1.775 70.737 68.868 0.155 0.000 1.203 27 T HN 0.397 nan 8.240 nan 0.000 0.518 28 H N -0.295 118.875 119.070 0.168 0.000 2.547 28 H HA 0.604 5.159 4.556 -0.002 0.000 0.342 28 H C -1.239 174.115 175.328 0.043 0.000 1.048 28 H CA -1.031 55.070 56.048 0.088 0.000 1.204 28 H CB 1.705 31.498 29.762 0.052 0.000 1.493 28 H HN 0.860 nan 8.280 nan 0.000 0.511 29 D N 2.084 122.475 120.400 -0.014 0.000 2.392 29 D HA 0.188 4.827 4.640 -0.002 0.000 0.228 29 D C 1.325 177.567 176.300 -0.097 0.000 1.074 29 D CA -0.007 53.966 54.000 -0.045 0.000 0.838 29 D CB 1.322 42.085 40.800 -0.062 0.000 1.067 29 D HN 0.818 nan 8.370 nan 0.000 0.511 30 Q N 2.323 122.072 119.800 -0.086 0.000 2.268 30 Q HA -0.235 4.104 4.340 -0.002 0.000 0.210 30 Q C 1.980 177.914 176.000 -0.110 0.000 0.988 30 Q CA 2.366 58.110 55.803 -0.098 0.000 0.883 30 Q CB -0.861 27.833 28.738 -0.072 0.000 0.911 30 Q HN 0.626 nan 8.270 nan 0.000 0.430 31 S N -0.677 114.954 115.700 -0.115 0.000 2.402 31 S HA 0.177 4.646 4.470 -0.002 0.000 0.229 31 S C 1.266 175.735 174.600 -0.220 0.000 1.021 31 S CA 1.314 59.433 58.200 -0.135 0.000 0.974 31 S CB -0.378 62.754 63.200 -0.113 0.000 0.800 31 S HN 1.041 nan 8.310 nan 0.000 0.484 32 K N 0.982 121.196 120.400 -0.311 0.000 2.166 32 K HA 0.663 4.981 4.320 -0.002 0.000 0.245 32 K C 0.846 177.193 176.600 -0.423 0.000 0.967 32 K CA -0.185 55.768 56.287 -0.556 0.000 0.863 32 K CB 0.916 32.857 32.500 -0.932 0.000 1.107 32 K HN 0.420 nan 8.250 nan 0.000 0.436 33 S N -1.678 113.758 115.700 -0.439 0.000 2.593 33 S HA 0.157 4.626 4.470 -0.002 0.000 0.217 33 S C 0.216 174.856 174.600 0.066 0.000 0.966 33 S CA 0.018 58.149 58.200 -0.115 0.000 0.914 33 S CB -0.907 62.303 63.200 0.017 0.000 0.776 33 S HN 0.851 nan 8.310 nan 0.000 0.523 34 W N 1.072 122.366 121.300 -0.010 0.000 2.882 34 W HA 0.829 5.488 4.660 -0.002 0.000 0.345 34 W C -3.159 173.358 176.519 -0.003 0.000 1.125 34 W CA -2.715 54.624 57.345 -0.009 0.000 1.167 34 W CB -0.143 29.308 29.460 -0.015 0.000 1.431 34 W HN -0.254 nan 8.180 nan 0.000 0.543 35 P HA 0.306 nan 4.420 nan 0.000 0.277 35 P C -0.502 176.930 177.300 0.220 0.000 1.240 35 P CA -0.122 63.082 63.100 0.174 0.000 0.798 35 P CB 1.611 33.397 31.700 0.144 0.000 0.979 36 I N 1.480 122.136 120.570 0.143 0.000 2.428 36 I HA 0.243 4.412 4.170 -0.002 0.000 0.289 36 I C 0.886 177.056 176.117 0.088 0.000 1.019 36 I CA -0.094 61.276 61.300 0.117 0.000 1.351 36 I CB 1.173 39.250 38.000 0.128 0.000 1.412 36 I HN 0.411 nan 8.210 nan 0.000 0.513 37 T N 1.511 116.050 114.554 -0.025 0.000 2.876 37 T HA 0.638 4.987 4.350 -0.002 0.000 0.289 37 T C -0.792 173.767 174.700 -0.233 0.000 1.014 37 T CA -0.915 61.174 62.100 -0.019 0.000 0.986 37 T CB 1.598 70.458 68.868 -0.014 0.000 1.021 37 T HN 0.527 nan 8.240 nan 0.000 0.458 38 H N 0.176 119.287 119.070 0.069 0.000 2.806 38 H HA 0.702 5.257 4.556 -0.002 0.000 0.367 38 H C -0.444 174.947 175.328 0.106 0.000 1.136 38 H CA -0.589 55.488 56.048 0.049 0.000 1.178 38 H CB 1.878 31.620 29.762 -0.032 0.000 1.718 38 H HN 1.086 nan 8.280 nan 0.000 0.540 39 A N 3.046 125.993 122.820 0.211 0.000 2.301 39 A HA 0.661 4.980 4.320 -0.002 0.000 0.298 39 A C -0.230 177.319 177.584 -0.058 0.000 1.185 39 A CA -0.437 51.646 52.037 0.077 0.000 0.830 39 A CB -0.298 18.763 19.000 0.102 0.000 1.112 39 A HN 0.704 nan 8.150 nan 0.000 0.508 40 I N -0.534 119.947 120.570 -0.150 0.000 2.969 40 I HA 0.724 4.893 4.170 -0.002 0.000 0.307 40 I C 0.355 176.372 176.117 -0.167 0.000 1.149 40 I CA -0.415 60.774 61.300 -0.184 0.000 1.008 40 I CB 2.521 40.411 38.000 -0.183 0.000 1.232 40 I HN 0.461 nan 8.210 nan 0.000 0.435 41 S N 0.606 116.201 115.700 -0.174 0.000 2.604 41 S HA 0.223 4.692 4.470 -0.002 0.000 0.235 41 S C -0.226 174.475 174.600 0.168 0.000 1.043 41 S CA -0.226 57.950 58.200 -0.041 0.000 0.997 41 S CB 0.001 63.173 63.200 -0.047 0.000 0.956 41 S HN 0.694 nan 8.310 nan 0.000 0.535 42 W N 3.319 124.649 121.300 0.051 0.000 1.606 42 W HA 0.635 5.293 4.660 -0.002 0.000 0.455 42 W C -0.534 176.083 176.519 0.163 0.000 0.711 42 W CA -1.376 56.028 57.345 0.099 0.000 1.876 42 W CB -0.761 28.753 29.460 0.091 0.000 1.776 42 W HN -0.023 nan 8.180 nan 0.000 0.229 43 V N 2.321 122.450 119.914 0.358 0.000 2.925 43 V HA 0.473 4.592 4.120 -0.002 0.000 0.311 43 V C -1.433 174.854 176.094 0.322 0.000 1.104 43 V CA -1.281 61.204 62.300 0.308 0.000 0.954 43 V CB 2.864 34.785 31.823 0.163 0.000 1.022 43 V HN 0.076 nan 8.190 nan 0.000 0.427 44 Y N 2.175 122.565 120.300 0.150 0.000 2.399 44 Y HA 0.681 5.230 4.550 -0.002 0.000 0.327 44 Y C -0.072 175.868 175.900 0.066 0.000 1.111 44 Y CA -0.616 57.540 58.100 0.093 0.000 1.047 44 Y CB 1.773 40.292 38.460 0.098 0.000 1.259 44 Y HN 0.774 nan 8.280 nan 0.000 0.434 45 A N 5.673 128.230 122.820 -0.439 0.000 2.415 45 A HA 0.301 4.620 4.320 -0.002 0.000 0.309 45 A C 0.985 178.388 177.584 -0.302 0.000 1.356 45 A CA -0.400 51.466 52.037 -0.284 0.000 0.998 45 A CB 0.308 19.134 19.000 -0.290 0.000 1.145 45 A HN 0.830 nan 8.150 nan 0.000 0.545 46 K N 1.698 122.104 120.400 0.011 0.000 2.097 46 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 46 K C 0.253 176.868 176.600 0.024 0.000 1.049 46 K CA 2.250 58.611 56.287 0.123 0.000 0.933 46 K CB 0.045 32.599 32.500 0.090 0.000 0.717 46 K HN 0.928 nan 8.250 nan 0.000 0.442 47 D N -3.316 117.070 120.400 -0.024 0.000 2.851 47 D HA -0.035 4.604 4.640 -0.002 0.000 0.339 47 D C 0.170 176.444 176.300 -0.044 0.000 1.347 47 D CA -0.283 53.698 54.000 -0.032 0.000 0.888 47 D CB -0.077 40.712 40.800 -0.019 0.000 1.431 47 D HN 0.070 nan 8.370 nan 0.000 0.509 48 E N -1.042 119.138 120.200 -0.034 0.000 2.338 48 E HA -0.102 4.247 4.350 -0.002 0.000 0.197 48 E C 0.659 177.245 176.600 -0.024 0.000 1.007 48 E CA 1.524 57.904 56.400 -0.033 0.000 0.849 48 E CB -0.434 29.254 29.700 -0.021 0.000 0.774 48 E HN 0.500 nan 8.360 nan 0.000 0.506 49 T N -2.416 112.128 114.554 -0.018 0.000 3.170 49 T HA 0.196 4.545 4.350 -0.002 0.000 0.288 49 T C 0.043 174.739 174.700 -0.007 0.000 0.992 49 T CA -0.473 61.622 62.100 -0.008 0.000 0.909 49 T CB 0.695 69.562 68.868 -0.002 0.000 1.133 49 T HN -0.049 nan 8.240 nan 0.000 0.530 50 T N 3.024 117.574 114.554 -0.007 0.000 2.881 50 T HA 0.618 4.967 4.350 -0.002 0.000 0.291 50 T C -0.972 173.755 174.700 0.045 0.000 0.990 50 T CA -0.647 61.460 62.100 0.012 0.000 0.976 50 T CB 1.478 70.338 68.868 -0.012 0.000 0.970 50 T HN 0.126 nan 8.240 nan 0.000 0.438 51 I N 3.180 123.824 120.570 0.122 0.000 2.441 51 I HA 0.526 4.695 4.170 -0.002 0.000 0.295 51 I C 0.310 176.604 176.117 0.294 0.000 0.994 51 I CA -0.814 60.617 61.300 0.218 0.000 1.144 51 I CB 1.940 40.154 38.000 0.357 0.000 1.314 51 I HN 0.482 nan 8.210 nan 0.000 0.445 52 R N 5.404 126.087 120.500 0.305 0.000 2.740 52 R HA 0.765 5.104 4.340 -0.002 0.000 0.282 52 R C -1.163 175.385 176.300 0.413 0.000 0.969 52 R CA -0.598 55.704 56.100 0.337 0.000 0.918 52 R CB 2.598 33.103 30.300 0.343 0.000 1.175 52 R HN 0.530 nan 8.270 nan 0.000 0.464 53 F N -0.991 119.140 119.950 0.302 0.000 2.662 53 F HA 0.871 5.397 4.527 -0.002 0.000 0.312 53 F C -1.624 174.308 175.800 0.220 0.000 1.113 53 F CA -1.367 56.763 58.000 0.217 0.000 0.951 53 F CB 1.482 40.526 39.000 0.073 0.000 1.344 53 F HN 0.531 nan 8.300 nan 0.000 0.462 54 A N 2.342 125.448 122.820 0.476 0.000 2.371 54 A HA 0.876 5.195 4.320 -0.002 0.000 0.311 54 A C -0.951 176.957 177.584 0.540 0.000 1.068 54 A CA -0.727 51.510 52.037 0.334 0.000 0.744 54 A CB 1.084 20.167 19.000 0.138 0.000 1.239 54 A HN 1.219 nan 8.150 nan 0.000 0.435 55 I N -1.526 119.283 120.570 0.399 0.000 3.042 55 I HA 0.591 4.760 4.170 -0.002 0.000 0.310 55 I C -0.311 175.947 176.117 0.235 0.000 1.117 55 I CA -0.913 60.574 61.300 0.311 0.000 1.003 55 I CB 1.893 40.027 38.000 0.223 0.000 1.228 55 I HN 0.603 nan 8.210 nan 0.000 0.443 56 E N 2.148 122.452 120.200 0.174 0.000 2.414 56 E HA 0.115 4.464 4.350 -0.002 0.000 0.263 56 E C 0.825 177.479 176.600 0.090 0.000 1.000 56 E CA 0.224 56.704 56.400 0.132 0.000 0.914 56 E CB 1.476 31.236 29.700 0.100 0.000 0.948 56 E HN 0.773 nan 8.360 nan 0.000 0.444 57 A N 3.809 126.668 122.820 0.064 0.000 2.070 57 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 57 A C 1.472 179.084 177.584 0.046 0.000 1.159 57 A CA 1.671 53.734 52.037 0.044 0.000 0.656 57 A CB -0.207 18.798 19.000 0.008 0.000 0.800 57 A HN 0.678 nan 8.150 nan 0.000 0.453 58 D N -0.778 119.648 120.400 0.043 0.000 2.339 58 D HA 0.062 4.701 4.640 -0.002 0.000 0.217 58 D C 0.673 176.997 176.300 0.039 0.000 1.050 58 D CA 0.507 54.529 54.000 0.037 0.000 0.856 58 D CB -0.690 40.128 40.800 0.030 0.000 0.922 58 D HN 0.165 nan 8.370 nan 0.000 0.518 59 S N 0.302 116.027 115.700 0.041 0.000 2.558 59 S HA 0.044 4.512 4.470 -0.002 0.000 0.288 59 S C 1.597 176.217 174.600 0.034 0.000 1.318 59 S CA -0.574 57.642 58.200 0.026 0.000 1.056 59 S CB 0.280 63.476 63.200 -0.006 0.000 0.853 59 S HN 0.251 nan 8.310 nan 0.000 0.505 60 L N 4.940 126.188 121.223 0.041 0.000 2.261 60 L HA -0.136 4.203 4.340 -0.002 0.000 0.216 60 L C 2.117 179.011 176.870 0.039 0.000 1.114 60 L CA 0.853 55.721 54.840 0.048 0.000 0.777 60 L CB -0.572 41.526 42.059 0.066 0.000 0.910 60 L HN 0.719 nan 8.230 nan 0.000 0.440 61 L N -0.891 120.334 121.223 0.004 0.000 2.187 61 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 61 L C 2.530 179.391 176.870 -0.015 0.000 1.100 61 L CA 0.721 55.541 54.840 -0.032 0.000 0.765 61 L CB -0.524 41.448 42.059 -0.144 0.000 0.904 61 L HN 0.126 nan 8.230 nan 0.000 0.437 62 V N 0.100 120.040 119.914 0.044 0.000 2.255 62 V HA -0.309 3.809 4.120 -0.002 0.000 0.247 62 V C 2.591 178.744 176.094 0.098 0.000 1.051 62 V CA 2.057 64.428 62.300 0.119 0.000 1.018 62 V CB -0.521 31.386 31.823 0.140 0.000 0.641 62 V HN 0.372 nan 8.190 nan 0.000 0.445 63 K N 0.515 120.957 120.400 0.071 0.000 2.057 63 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 63 K C 2.135 178.776 176.600 0.067 0.000 1.049 63 K CA 2.236 58.562 56.287 0.065 0.000 0.931 63 K CB -1.064 31.465 32.500 0.049 0.000 0.714 63 K HN 0.506 nan 8.250 nan 0.000 0.440 64 T N 1.446 116.035 114.554 0.058 0.000 2.665 64 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 64 T C 1.738 176.494 174.700 0.093 0.000 1.035 64 T CA 1.810 63.953 62.100 0.072 0.000 1.151 64 T CB -0.276 68.632 68.868 0.067 0.000 0.862 64 T HN 0.150 nan 8.240 nan 0.000 0.438 65 L N 0.486 121.741 121.223 0.053 0.000 2.201 65 L HA 0.003 4.342 4.340 -0.002 0.000 0.212 65 L C 2.943 179.880 176.870 0.113 0.000 1.105 65 L CA 0.837 55.710 54.840 0.054 0.000 0.775 65 L CB -0.577 41.406 42.059 -0.126 0.000 0.913 65 L HN 0.245 nan 8.230 nan 0.000 0.440 66 A N -0.152 122.742 122.820 0.122 0.000 1.898 66 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 66 A C 1.928 179.575 177.584 0.106 0.000 1.181 66 A CA 1.738 53.849 52.037 0.122 0.000 0.620 66 A CB -0.368 18.697 19.000 0.108 0.000 0.819 66 A HN 0.299 nan 8.150 nan 0.000 0.442 67 D N -1.608 118.857 120.400 0.108 0.000 2.149 67 D HA -0.011 4.628 4.640 -0.002 0.000 0.201 67 D C 0.238 176.644 176.300 0.178 0.000 0.972 67 D CA 1.257 55.325 54.000 0.114 0.000 0.835 67 D CB -0.080 40.775 40.800 0.092 0.000 0.966 67 D HN 0.570 nan 8.370 nan 0.000 0.476 68 H N -0.507 118.598 119.070 0.059 0.000 2.808 68 H HA 0.241 4.796 4.556 -0.002 0.000 0.268 68 H C -2.518 172.862 175.328 0.086 0.000 1.306 68 H CA -1.791 54.294 56.048 0.062 0.000 1.565 68 H CB 1.345 31.138 29.762 0.052 0.000 1.632 68 H HN -0.209 nan 8.280 nan 0.000 0.525 69 P HA 0.097 nan 4.420 nan 0.000 0.226 69 P C -0.883 176.351 177.300 -0.111 0.000 1.783 69 P CA 0.108 63.185 63.100 -0.038 0.000 0.980 69 P CB 0.121 31.831 31.700 0.017 0.000 1.967 70 V N 2.786 122.614 119.914 -0.143 0.000 2.888 70 V HA 0.651 4.770 4.120 -0.002 0.000 0.309 70 V C -0.360 175.805 176.094 0.119 0.000 1.114 70 V CA -0.680 61.542 62.300 -0.131 0.000 0.940 70 V CB 2.188 33.837 31.823 -0.291 0.000 1.021 70 V HN 0.280 nan 8.190 nan 0.000 0.426 71 F N 0.410 120.394 119.950 0.057 0.000 2.662 71 F HA 0.911 5.437 4.527 -0.002 0.000 0.312 71 F C -0.671 175.182 175.800 0.088 0.000 1.113 71 F CA -0.779 57.270 58.000 0.082 0.000 0.951 71 F CB 1.880 40.935 39.000 0.092 0.000 1.344 71 F HN 0.316 nan 8.300 nan 0.000 0.462 72 T N 2.774 117.560 114.554 0.386 0.000 2.861 72 T HA 0.672 5.021 4.350 -0.002 0.000 0.287 72 T C -1.594 173.322 174.700 0.360 0.000 1.003 72 T CA -0.410 61.855 62.100 0.275 0.000 0.977 72 T CB 1.715 70.692 68.868 0.181 0.000 0.996 72 T HN 0.599 nan 8.240 nan 0.000 0.448 73 L N 3.198 124.631 121.223 0.350 0.000 2.341 73 L HA 0.617 4.955 4.340 -0.002 0.000 0.278 73 L C -0.689 176.400 176.870 0.365 0.000 1.005 73 L CA -0.511 54.524 54.840 0.325 0.000 0.818 73 L CB 1.451 43.695 42.059 0.308 0.000 1.259 73 L HN 0.631 nan 8.230 nan 0.000 0.418 74 I N 4.802 125.574 120.570 0.336 0.000 2.359 74 I HA 0.460 4.629 4.170 -0.002 0.000 0.294 74 I C -0.732 175.588 176.117 0.340 0.000 0.987 74 I CA -0.512 60.961 61.300 0.287 0.000 1.225 74 I CB 0.832 38.986 38.000 0.256 0.000 1.366 74 I HN 0.495 nan 8.210 nan 0.000 0.466 75 F N 4.315 124.288 119.950 0.038 0.000 2.645 75 F HA 0.647 5.173 4.527 -0.002 0.000 0.310 75 F C -1.731 174.049 175.800 -0.032 0.000 1.102 75 F CA -1.458 56.575 58.000 0.055 0.000 0.952 75 F CB 0.851 39.910 39.000 0.098 0.000 1.326 75 F HN 0.044 nan 8.300 nan 0.000 0.456 76 F N 1.944 122.008 119.950 0.189 0.000 2.408 76 F HA 0.814 5.340 4.527 -0.000 0.000 0.344 76 F C 0.468 176.403 175.800 0.225 0.000 1.112 76 F CA -0.152 57.914 58.000 0.111 0.000 1.096 76 F CB 1.382 40.436 39.000 0.089 0.000 1.129 76 F HN 0.949 nan 8.300 nan 0.000 0.486 77 A N 1.973 125.005 122.820 0.353 0.000 2.581 77 A HA 0.619 4.938 4.320 -0.002 0.000 0.290 77 A C -0.424 177.346 177.584 0.310 0.000 1.119 77 A CA -0.722 51.508 52.037 0.322 0.000 0.670 77 A CB 0.743 19.905 19.000 0.271 0.000 1.280 77 A HN 0.710 nan 8.150 nan 0.000 0.425 78 D N -0.552 119.970 120.400 0.203 0.000 3.424 78 D HA -0.219 4.420 4.640 -0.002 0.000 0.162 78 D C 0.183 176.559 176.300 0.127 0.000 1.055 78 D CA 1.774 55.868 54.000 0.156 0.000 1.016 78 D CB -0.313 40.604 40.800 0.195 0.000 0.500 78 D HN 0.683 nan 8.370 nan 0.000 0.501 79 Q N 0.422 120.272 119.800 0.082 0.000 2.302 79 Q HA 0.422 4.761 4.340 -0.002 0.000 0.332 79 Q C -0.480 175.503 176.000 -0.028 0.000 0.913 79 Q CA -0.073 55.753 55.803 0.039 0.000 1.098 79 Q CB 1.132 29.875 28.738 0.008 0.000 1.236 79 Q HN 0.210 nan 8.270 nan 0.000 0.436 80 S N -0.224 115.447 115.700 -0.048 0.000 2.794 80 S HA 0.614 5.083 4.470 -0.002 0.000 0.299 80 S C -0.918 173.434 174.600 -0.414 0.000 1.179 80 S CA -0.490 57.524 58.200 -0.309 0.000 0.838 80 S CB 1.775 64.636 63.200 -0.565 0.000 1.206 80 S HN 0.294 nan 8.310 nan 0.000 0.523 81 T N 0.647 114.785 114.554 -0.693 0.000 2.812 81 T HA 0.760 5.109 4.350 -0.002 0.000 0.282 81 T C -1.475 172.695 174.700 -0.883 0.000 0.990 81 T CA -0.348 61.290 62.100 -0.771 0.000 0.960 81 T CB 0.663 69.124 68.868 -0.679 0.000 0.948 81 T HN 0.434 nan 8.240 nan 0.000 0.438 82 Y N 0.594 120.472 120.300 -0.704 0.000 2.562 82 Y HA 0.722 5.271 4.550 -0.002 0.000 0.343 82 Y C 0.636 176.253 175.900 -0.472 0.000 1.025 82 Y CA -1.094 56.620 58.100 -0.643 0.000 1.082 82 Y CB 2.531 40.416 38.460 -0.958 0.000 1.264 82 Y HN 0.731 nan 8.280 nan 0.000 0.478 83 S N 1.713 117.410 115.700 -0.005 0.000 2.503 83 S HA 0.805 5.274 4.470 -0.002 0.000 0.301 83 S C -1.474 173.280 174.600 0.258 0.000 1.087 83 S CA -0.643 57.637 58.200 0.134 0.000 1.042 83 S CB 0.431 63.678 63.200 0.078 0.000 1.043 83 S HN 0.505 nan 8.310 nan 0.000 0.489 84 L N 1.920 123.345 121.223 0.337 0.000 2.354 84 L HA 0.942 5.281 4.340 -0.002 0.000 0.264 84 L C -0.277 176.671 176.870 0.131 0.000 1.008 84 L CA -0.582 54.396 54.840 0.230 0.000 0.819 84 L CB 1.569 43.770 42.059 0.235 0.000 1.339 84 L HN 0.577 nan 8.230 nan 0.000 0.420 85 T N -1.115 113.462 114.554 0.040 0.000 2.824 85 T HA 0.748 5.097 4.350 -0.002 0.000 0.282 85 T C -0.511 174.082 174.700 -0.177 0.000 0.993 85 T CA -0.491 61.580 62.100 -0.049 0.000 0.967 85 T CB 0.964 69.830 68.868 -0.004 0.000 0.960 85 T HN 0.794 nan 8.240 nan 0.000 0.441 86 C N 3.356 122.390 119.300 -0.444 0.000 2.456 86 C HA 0.910 5.369 4.460 -0.002 0.000 0.325 86 C C 1.022 175.790 174.990 -0.370 0.000 1.217 86 C CA -0.540 58.179 59.018 -0.499 0.000 1.687 86 C CB 1.186 28.374 27.740 -0.921 0.000 2.270 86 C HN 1.189 nan 8.230 nan 0.000 0.499 87 T N -1.829 112.608 114.554 -0.195 0.000 2.905 87 T HA 0.582 4.930 4.350 -0.002 0.000 0.283 87 T C -0.401 174.259 174.700 -0.067 0.000 1.031 87 T CA -0.288 61.739 62.100 -0.122 0.000 1.002 87 T CB 0.993 69.815 68.868 -0.077 0.000 1.200 87 T HN 0.637 nan 8.240 nan 0.000 0.560 88 D N -0.565 119.815 120.400 -0.033 0.000 2.800 88 D HA -0.115 4.524 4.640 -0.002 0.000 0.232 88 D C -0.230 176.102 176.300 0.054 0.000 1.137 88 D CA 0.332 54.336 54.000 0.007 0.000 0.718 88 D CB -1.839 38.961 40.800 0.001 0.000 1.084 88 D HN 0.528 nan 8.370 nan 0.000 0.432 89 V N -0.025 119.940 119.914 0.085 0.000 2.521 89 V HA 0.507 4.626 4.120 -0.002 0.000 0.286 89 V C 0.941 177.172 176.094 0.227 0.000 1.034 89 V CA 0.496 62.923 62.300 0.212 0.000 1.045 89 V CB 1.370 33.377 31.823 0.306 0.000 0.974 89 V HN 0.407 nan 8.190 nan 0.000 0.480 90 A N 4.510 127.487 122.820 0.261 0.000 2.449 90 A HA 0.883 5.202 4.320 -0.002 0.000 0.302 90 A C -0.071 177.625 177.584 0.185 0.000 1.048 90 A CA -0.299 51.862 52.037 0.207 0.000 0.708 90 A CB 1.506 20.581 19.000 0.125 0.000 1.274 90 A HN 1.278 nan 8.150 nan 0.000 0.410 91 A N 2.291 125.110 122.820 -0.001 0.000 2.445 91 A HA 0.625 4.944 4.320 -0.002 0.000 0.242 91 A C 0.021 177.567 177.584 -0.063 0.000 1.075 91 A CA 0.069 51.878 52.037 -0.380 0.000 0.777 91 A CB 0.027 18.771 19.000 -0.426 0.000 1.013 91 A HN 1.622 nan 8.150 nan 0.000 0.493 92 W N 0.373 121.487 121.300 -0.310 0.000 3.047 92 W HA 0.750 5.409 4.660 -0.002 0.000 0.341 92 W C -1.104 175.303 176.519 -0.186 0.000 1.225 92 W CA -0.768 56.465 57.345 -0.187 0.000 1.150 92 W CB 0.687 30.063 29.460 -0.140 0.000 1.470 92 W HN 0.693 nan 8.180 nan 0.000 0.578 93 E N 0.660 120.862 120.200 0.004 0.000 2.288 93 E HA 0.409 4.758 4.350 -0.002 0.000 0.268 93 E C -1.003 175.603 176.600 0.011 0.000 0.885 93 E CA -0.844 55.453 56.400 -0.172 0.000 0.767 93 E CB 2.991 32.633 29.700 -0.096 0.000 1.220 93 E HN 0.284 nan 8.360 nan 0.000 0.427 94 T N -0.374 114.104 114.554 -0.127 0.000 2.925 94 T HA 0.195 4.544 4.350 -0.002 0.000 0.285 94 T C 1.068 175.757 174.700 -0.020 0.000 1.021 94 T CA -0.323 61.783 62.100 0.009 0.000 1.042 94 T CB 1.113 69.945 68.868 -0.061 0.000 1.037 94 T HN 0.614 nan 8.240 nan 0.000 0.481 95 T N 1.111 115.670 114.554 0.009 0.000 3.081 95 T HA 0.392 4.741 4.350 -0.002 0.000 0.255 95 T C 1.014 175.698 174.700 -0.027 0.000 1.113 95 T CA 0.195 62.288 62.100 -0.012 0.000 1.082 95 T CB -0.230 68.637 68.868 -0.002 0.000 0.939 95 T HN 0.765 nan 8.240 nan 0.000 0.506 96 A N 1.771 124.572 122.820 -0.030 0.000 2.507 96 A HA 0.483 4.802 4.320 -0.002 0.000 0.235 96 A C 0.571 178.117 177.584 -0.062 0.000 1.070 96 A CA -0.518 51.492 52.037 -0.046 0.000 0.768 96 A CB -0.075 18.893 19.000 -0.053 0.000 1.011 96 A HN 0.512 nan 8.150 nan 0.000 0.502 97 R N 0.808 121.273 120.500 -0.058 0.000 2.484 97 R HA 0.269 4.608 4.340 -0.002 0.000 0.293 97 R C -0.710 175.540 176.300 -0.083 0.000 1.023 97 R CA 0.357 56.419 56.100 -0.062 0.000 1.037 97 R CB -0.356 29.914 30.300 -0.050 0.000 0.951 97 R HN 0.581 nan 8.270 nan 0.000 0.418 98 L N 8.219 129.389 121.223 -0.088 0.000 2.281 98 L HA 0.293 4.632 4.340 -0.002 0.000 0.285 98 L C -1.017 175.801 176.870 -0.087 0.000 1.074 98 L CA -1.598 53.178 54.840 -0.108 0.000 0.817 98 L CB 1.472 43.464 42.059 -0.110 0.000 1.168 98 L HN 0.735 nan 8.230 nan 0.000 0.434 99 P HA 0.072 nan 4.420 nan 0.000 0.240 99 P C -0.192 177.081 177.300 -0.045 0.000 1.190 99 P CA 0.512 63.569 63.100 -0.072 0.000 0.781 99 P CB 0.880 32.526 31.700 -0.091 0.000 0.931 100 L N -1.482 119.709 121.223 -0.053 0.000 2.518 100 L HA 0.435 4.774 4.340 -0.002 0.000 0.257 100 L C -0.973 175.884 176.870 -0.022 0.000 0.980 100 L CA -0.905 53.929 54.840 -0.009 0.000 0.837 100 L CB 2.567 44.642 42.059 0.026 0.000 1.410 100 L HN -0.456 nan 8.230 nan 0.000 0.410 101 K N 3.091 123.492 120.400 0.001 0.000 2.294 101 K HA 0.382 4.701 4.320 -0.002 0.000 0.288 101 K C -0.792 175.809 176.600 0.002 0.000 1.072 101 K CA -0.149 56.130 56.287 -0.012 0.000 0.960 101 K CB 0.378 32.878 32.500 -0.001 0.000 1.043 101 K HN 0.418 nan 8.250 nan 0.000 0.455 102 V N -0.233 119.658 119.914 -0.040 0.000 2.864 102 V HA 0.846 4.965 4.120 -0.002 0.000 0.314 102 V C -0.501 175.536 176.094 -0.095 0.000 1.073 102 V CA -1.186 61.099 62.300 -0.025 0.000 0.956 102 V CB 1.806 33.600 31.823 -0.048 0.000 1.023 102 V HN 0.594 nan 8.190 nan 0.000 0.435 103 A N 3.905 126.692 122.820 -0.055 0.000 2.324 103 A HA 0.893 5.211 4.320 -0.002 0.000 0.330 103 A C -0.655 176.757 177.584 -0.286 0.000 1.165 103 A CA -0.773 51.156 52.037 -0.180 0.000 0.813 103 A CB 0.932 19.919 19.000 -0.020 0.000 1.197 103 A HN 0.981 nan 8.150 nan 0.000 0.484 104 L N 1.911 122.725 121.223 -0.681 0.000 2.322 104 L HA 0.564 4.903 4.340 -0.002 0.000 0.281 104 L C -1.236 174.998 176.870 -1.059 0.000 1.014 104 L CA -0.488 53.826 54.840 -0.876 0.000 0.815 104 L CB 1.347 42.473 42.059 -1.555 0.000 1.247 104 L HN 0.748 nan 8.230 nan 0.000 0.421 105 Y N 0.865 120.892 120.300 -0.454 0.000 2.536 105 Y HA 0.543 5.092 4.550 -0.002 0.000 0.347 105 Y C -0.253 175.708 175.900 0.101 0.000 1.000 105 Y CA -0.729 57.197 58.100 -0.290 0.000 1.051 105 Y CB 2.362 40.282 38.460 -0.901 0.000 1.259 105 Y HN 0.482 nan 8.280 nan 0.000 0.468 106 E N 0.497 120.905 120.200 0.346 0.000 2.314 106 E HA 0.705 5.054 4.350 -0.002 0.000 0.272 106 E C -1.238 175.530 176.600 0.280 0.000 0.884 106 E CA -0.732 55.809 56.400 0.235 0.000 0.753 106 E CB 2.020 31.702 29.700 -0.029 0.000 1.213 106 E HN 0.864 nan 8.360 nan 0.000 0.432 107 G N 2.206 111.180 108.800 0.290 0.000 2.619 107 G HA2 0.345 4.304 3.960 -0.002 0.000 0.296 107 G HA3 0.345 4.304 3.960 -0.002 0.000 0.296 107 G C -1.317 173.616 174.900 0.055 0.000 1.334 107 G CA -0.508 44.694 45.100 0.170 0.000 0.934 107 G HN 0.308 nan 8.290 nan 0.000 0.476 108 Q N 0.539 120.331 119.800 -0.013 0.000 2.271 108 Q HA 0.366 4.705 4.340 -0.002 0.000 0.258 108 Q C 0.229 176.198 176.000 -0.053 0.000 0.936 108 Q CA -0.490 55.299 55.803 -0.023 0.000 0.909 108 Q CB 2.297 31.024 28.738 -0.019 0.000 1.253 108 Q HN 0.505 nan 8.270 nan 0.000 0.440 109 I N 2.960 123.512 120.570 -0.030 0.000 2.618 109 I HA -0.066 4.103 4.170 -0.002 0.000 0.284 109 I C 1.474 177.595 176.117 0.006 0.000 1.146 109 I CA 0.262 61.547 61.300 -0.025 0.000 1.425 109 I CB 0.578 38.578 38.000 -0.000 0.000 1.383 109 I HN 0.342 nan 8.210 nan 0.000 0.562 110 K N 4.709 125.117 120.400 0.013 0.000 2.329 110 K HA 0.144 4.463 4.320 -0.002 0.000 0.198 110 K C 0.139 176.852 176.600 0.188 0.000 1.085 110 K CA 0.637 56.967 56.287 0.072 0.000 0.961 110 K CB 0.507 33.023 32.500 0.028 0.000 0.971 110 K HN 0.786 nan 8.250 nan 0.000 0.502 111 E N -0.385 119.875 120.200 0.100 0.000 2.366 111 E HA 0.434 4.783 4.350 -0.002 0.000 0.278 111 E C -1.348 175.259 176.600 0.012 0.000 0.923 111 E CA -0.885 55.540 56.400 0.041 0.000 0.761 111 E CB 2.207 31.939 29.700 0.052 0.000 1.231 111 E HN -0.269 nan 8.360 nan 0.000 0.443 112 V N 2.147 122.035 119.914 -0.043 0.000 2.525 112 V HA 0.555 4.674 4.120 -0.002 0.000 0.299 112 V C -0.501 175.610 176.094 0.027 0.000 1.034 112 V CA -0.705 61.620 62.300 0.043 0.000 0.863 112 V CB 1.519 33.366 31.823 0.039 0.000 0.999 112 V HN 0.654 nan 8.190 nan 0.000 0.423 113 R N 1.929 122.484 120.500 0.091 0.000 2.621 113 R HA 0.445 4.784 4.340 -0.002 0.000 0.292 113 R C -1.209 175.152 176.300 0.102 0.000 0.969 113 R CA -0.862 55.276 56.100 0.064 0.000 0.887 113 R CB 2.223 32.536 30.300 0.021 0.000 1.180 113 R HN 0.717 nan 8.270 nan 0.000 0.450 114 D N 3.905 124.324 120.400 0.032 0.000 2.336 114 D HA 0.068 4.707 4.640 -0.002 0.000 0.249 114 D C 0.883 177.050 176.300 -0.223 0.000 1.213 114 D CA -0.259 53.594 54.000 -0.246 0.000 0.870 114 D CB 0.820 41.495 40.800 -0.208 0.000 1.076 114 D HN 0.617 nan 8.370 nan 0.000 0.483 115 I N 1.379 121.774 120.570 -0.293 0.000 3.956 115 I HA 0.234 4.403 4.170 -0.002 0.000 0.333 115 I C 0.183 176.182 176.117 -0.197 0.000 1.302 115 I CA -0.497 60.691 61.300 -0.187 0.000 1.122 115 I CB 0.131 38.049 38.000 -0.137 0.000 1.013 115 I HN 0.123 nan 8.210 nan 0.000 0.405 116 L N 2.787 123.819 121.223 -0.318 0.000 2.439 116 L HA 0.347 4.686 4.340 -0.002 0.000 0.269 116 L C 0.032 176.742 176.870 -0.267 0.000 1.179 116 L CA -0.218 54.382 54.840 -0.399 0.000 0.828 116 L CB 0.416 42.151 42.059 -0.540 0.000 1.106 116 L HN 0.254 nan 8.230 nan 0.000 0.467 117 F N 2.513 122.431 119.950 -0.054 0.000 2.490 117 F HA 0.215 4.741 4.527 -0.002 0.000 0.336 117 F C -0.113 175.708 175.800 0.034 0.000 1.178 117 F CA -0.953 57.049 58.000 0.003 0.000 1.301 117 F CB -0.517 38.488 39.000 0.009 0.000 1.175 117 F HN 0.481 nan 8.300 nan 0.000 0.593 118 Y N 1.843 122.235 120.300 0.153 0.000 2.712 118 Y HA 0.322 4.871 4.550 -0.001 0.000 0.333 118 Y C 1.149 177.109 175.900 0.101 0.000 1.225 118 Y CA 0.749 58.892 58.100 0.072 0.000 1.499 118 Y CB 0.513 39.012 38.460 0.065 0.000 1.288 118 Y HN 1.112 nan 8.280 nan 0.000 0.575 119 G N 2.887 111.326 108.800 -0.603 0.000 2.143 119 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.249 119 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.249 119 G C -0.193 174.586 174.900 -0.201 0.000 0.981 119 G CA 0.115 44.895 45.100 -0.534 0.000 0.665 119 G HN 1.391 nan 8.290 nan 0.000 0.528 120 A N -1.059 121.654 122.820 -0.178 0.000 2.479 120 A HA 1.156 5.475 4.320 -0.002 0.000 0.296 120 A C -0.008 177.449 177.584 -0.211 0.000 1.121 120 A CA 0.113 52.061 52.037 -0.149 0.000 0.743 120 A CB 1.758 20.666 19.000 -0.154 0.000 1.323 120 A HN 2.173 nan 8.150 nan 0.000 0.415 121 A N -0.352 122.376 122.820 -0.153 0.000 2.572 121 A HA 0.642 4.961 4.320 -0.002 0.000 0.295 121 A C -1.282 176.254 177.584 -0.079 0.000 1.072 121 A CA -0.415 51.544 52.037 -0.131 0.000 0.691 121 A CB 1.108 20.058 19.000 -0.083 0.000 1.291 121 A HN 1.354 nan 8.150 nan 0.000 0.404 122 V N 2.893 122.779 119.914 -0.046 0.000 2.372 122 V HA 0.216 4.335 4.120 -0.002 0.000 0.261 122 V C 1.495 177.604 176.094 0.026 0.000 1.055 122 V CA 0.705 63.021 62.300 0.026 0.000 0.930 122 V CB 0.333 32.234 31.823 0.129 0.000 1.031 122 V HN 1.142 nan 8.190 nan 0.000 0.479 123 S N 2.606 118.315 115.700 0.016 0.000 2.406 123 S HA 0.012 4.481 4.470 -0.002 0.000 0.228 123 S C 0.437 175.042 174.600 0.009 0.000 1.020 123 S CA 0.432 58.638 58.200 0.011 0.000 0.965 123 S CB 0.103 63.307 63.200 0.007 0.000 0.798 123 S HN 0.752 nan 8.310 nan 0.000 0.488 124 D N 1.208 121.609 120.400 0.002 0.000 2.788 124 D HA 0.319 4.958 4.640 -0.002 0.000 0.247 124 D C -0.713 175.541 176.300 -0.076 0.000 1.236 124 D CA -0.457 53.528 54.000 -0.025 0.000 0.898 124 D CB 1.772 42.558 40.800 -0.024 0.000 1.401 124 D HN 0.190 nan 8.370 nan 0.000 0.549 125 R N 1.443 121.871 120.500 -0.120 0.000 2.637 125 R HA 0.408 4.746 4.340 -0.002 0.000 0.269 125 R C -2.139 173.964 176.300 -0.329 0.000 1.089 125 R CA -1.304 54.599 56.100 -0.329 0.000 1.177 125 R CB -0.155 29.997 30.300 -0.246 0.000 1.091 125 R HN 0.168 nan 8.270 nan 0.000 0.540 126 P HA 0.102 nan 4.420 nan 0.000 0.269 126 P C -0.720 176.493 177.300 -0.145 0.000 1.209 126 P CA 0.098 63.036 63.100 -0.269 0.000 0.776 126 P CB 0.586 32.118 31.700 -0.280 0.000 0.876 127 R N 0.864 121.328 120.500 -0.060 0.000 2.494 127 R HA 0.629 4.968 4.340 -0.002 0.000 0.305 127 R C -1.033 175.297 176.300 0.050 0.000 0.959 127 R CA -1.038 55.059 56.100 -0.005 0.000 0.864 127 R CB 1.841 32.147 30.300 0.009 0.000 1.159 127 R HN 0.209 nan 8.270 nan 0.000 0.446 128 V N 3.828 123.778 119.914 0.060 0.000 2.555 128 V HA 0.454 4.573 4.120 -0.002 0.000 0.302 128 V C -0.957 175.225 176.094 0.147 0.000 1.038 128 V CA -0.853 61.489 62.300 0.070 0.000 0.887 128 V CB 1.383 33.205 31.823 -0.003 0.000 0.991 128 V HN 0.736 nan 8.190 nan 0.000 0.434 129 Y N 2.318 122.620 120.300 0.003 0.000 2.602 129 Y HA 0.774 5.325 4.550 0.001 0.000 0.342 129 Y C -0.510 175.402 175.900 0.021 0.000 1.029 129 Y CA -1.712 56.395 58.100 0.012 0.000 1.080 129 Y CB 1.269 39.736 38.460 0.012 0.000 1.284 129 Y HN 0.327 nan 8.280 nan 0.000 0.485 130 K N 1.326 121.750 120.400 0.040 0.000 2.234 130 K HA 0.215 4.534 4.320 -0.002 0.000 0.282 130 K C 0.505 177.096 176.600 -0.014 0.000 1.039 130 K CA 0.264 56.533 56.287 -0.030 0.000 0.928 130 K CB 1.268 33.802 32.500 0.057 0.000 1.039 130 K HN 0.984 nan 8.250 nan 0.000 0.470 131 T N -1.201 113.299 114.554 -0.091 0.000 3.086 131 T HA 0.092 4.441 4.350 -0.002 0.000 0.250 131 T C -0.021 174.780 174.700 0.168 0.000 1.074 131 T CA 0.089 62.202 62.100 0.020 0.000 0.988 131 T CB -0.138 68.682 68.868 -0.081 0.000 0.988 131 T HN 0.479 nan 8.240 nan 0.000 0.530 132 Y N 0.957 121.255 120.300 -0.004 0.000 2.401 132 Y HA 0.423 4.972 4.550 -0.002 0.000 0.330 132 Y C -1.197 174.714 175.900 0.019 0.000 1.071 132 Y CA -1.384 56.721 58.100 0.009 0.000 1.049 132 Y CB 1.419 39.876 38.460 -0.006 0.000 1.239 132 Y HN 0.144 nan 8.280 nan 0.000 0.437 133 D N 3.251 123.378 120.400 -0.455 0.000 2.705 133 D HA -0.237 4.401 4.640 -0.002 0.000 0.240 133 D C 1.167 177.409 176.300 -0.097 0.000 1.137 133 D CA 1.537 55.337 54.000 -0.333 0.000 0.677 133 D CB -0.297 40.262 40.800 -0.403 0.000 1.049 133 D HN 0.892 nan 8.370 nan 0.000 0.427 134 E N -0.002 120.170 120.200 -0.047 0.000 2.058 134 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 134 E C 2.043 178.654 176.600 0.018 0.000 0.997 134 E CA 1.444 57.854 56.400 0.015 0.000 0.801 134 E CB -0.042 29.683 29.700 0.042 0.000 0.746 134 E HN 0.465 nan 8.360 nan 0.000 0.450 135 A N 1.142 123.962 122.820 -0.000 0.000 1.877 135 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 135 A C 2.404 179.994 177.584 0.011 0.000 1.186 135 A CA 1.878 53.919 52.037 0.007 0.000 0.620 135 A CB -0.795 18.203 19.000 -0.004 0.000 0.822 135 A HN 0.433 nan 8.150 nan 0.000 0.443 136 A N -0.138 122.683 122.820 0.000 0.000 1.930 136 A HA 0.411 4.730 4.320 -0.002 0.000 0.217 136 A C 1.750 179.360 177.584 0.044 0.000 1.175 136 A CA 1.258 53.303 52.037 0.014 0.000 0.627 136 A CB -1.071 17.930 19.000 0.003 0.000 0.815 136 A HN 1.053 nan 8.150 nan 0.000 0.443 140 L N 2.670 123.920 121.223 0.045 0.000 2.046 140 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 140 L C 1.468 178.339 176.870 0.001 0.000 1.077 140 L CA 2.614 57.472 54.840 0.030 0.000 0.747 140 L CB -0.424 41.701 42.059 0.110 0.000 0.896 140 L HN 0.244 nan 8.230 nan 0.000 0.432 141 D N -0.718 119.764 120.400 0.137 0.000 2.123 141 D HA -0.196 4.443 4.640 -0.002 0.000 0.196 141 D C 2.193 178.496 176.300 0.005 0.000 0.992 141 D CA 1.178 55.289 54.000 0.184 0.000 0.833 141 D CB -0.117 40.851 40.800 0.280 0.000 0.954 141 D HN 0.434 nan 8.370 nan 0.000 0.455 142 Q N 0.348 120.154 119.800 0.009 0.000 2.119 142 Q HA -0.104 4.235 4.340 -0.002 0.000 0.201 142 Q C 2.220 178.172 176.000 -0.081 0.000 0.972 142 Q CA 0.920 56.711 55.803 -0.021 0.000 0.847 142 Q CB -0.319 28.419 28.738 -0.001 0.000 0.903 142 Q HN 0.535 nan 8.270 nan 0.000 0.433 143 Q N -0.161 119.576 119.800 -0.105 0.000 2.050 143 Q HA -0.116 4.222 4.340 -0.002 0.000 0.202 143 Q C 2.065 177.932 176.000 -0.223 0.000 0.980 143 Q CA 0.895 56.612 55.803 -0.142 0.000 0.840 143 Q CB -0.025 28.632 28.738 -0.135 0.000 0.898 143 Q HN 0.293 nan 8.270 nan 0.000 0.424 144 I N 0.675 121.030 120.570 -0.359 0.000 2.226 144 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 144 I C 2.444 178.373 176.117 -0.313 0.000 1.100 144 I CA 1.430 62.421 61.300 -0.515 0.000 1.374 144 I CB -1.046 36.244 38.000 -1.184 0.000 1.057 144 I HN 0.301 nan 8.210 nan 0.000 0.413 145 Q N 1.384 121.054 119.800 -0.215 0.000 2.096 145 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 145 Q C 1.731 177.617 176.000 -0.190 0.000 0.982 145 Q CA 2.001 57.728 55.803 -0.126 0.000 0.850 145 Q CB -0.076 28.642 28.738 -0.033 0.000 0.901 145 Q HN 0.382 nan 8.270 nan 0.000 0.422 146 D N -0.172 120.135 120.400 -0.154 0.000 2.117 146 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 146 D C 1.824 178.045 176.300 -0.132 0.000 0.987 146 D CA 1.258 55.174 54.000 -0.141 0.000 0.829 146 D CB -0.140 40.599 40.800 -0.102 0.000 0.961 146 D HN 0.385 nan 8.370 nan 0.000 0.460 147 I N 0.371 120.866 120.570 -0.125 0.000 2.252 147 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 147 I C 2.333 178.478 176.117 0.046 0.000 1.102 147 I CA 0.621 61.883 61.300 -0.064 0.000 1.385 147 I CB -0.057 37.860 38.000 -0.138 0.000 1.064 147 I HN -0.030 nan 8.210 nan 0.000 0.414 148 L N 0.854 122.064 121.223 -0.022 0.000 2.083 148 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 148 L C 2.503 179.280 176.870 -0.155 0.000 1.083 148 L CA 1.444 56.326 54.840 0.070 0.000 0.752 148 L CB -0.595 41.498 42.059 0.058 0.000 0.899 148 L HN 0.339 nan 8.230 nan 0.000 0.433 149 K N 0.482 120.621 120.400 -0.435 0.000 2.418 149 K HA 0.076 4.395 4.320 -0.002 0.000 0.195 149 K C 1.180 177.648 176.600 -0.219 0.000 1.035 149 K CA 0.455 56.400 56.287 -0.570 0.000 1.003 149 K CB -0.227 31.788 32.500 -0.809 0.000 0.793 149 K HN 0.123 nan 8.250 nan 0.000 0.494 150 G N 0.000 108.730 108.800 -0.117 0.000 5.446 150 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 150 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 150 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925