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 1n0e_1_C DATA FIRST_RESID 26 DATA SEQUENCE MLLGTFNITL DAKNRISLPA KLRAFFEGSI VINRGFENCL EVRKPQDFQK DATA SEQUENCE YFEQFNSFPS TQKDTRTLKR LIFANANFVD VDTAGRVLIP NNLINDAKLD DATA SEQUENCE KEIVLIGQFD HLEIWDKKLY EDYLANSESL ETVAERM 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 175.889 176.300 -0.685 0.000 1.140 26 M CA 0.000 54.816 55.300 -0.807 0.000 0.988 26 M CB 0.000 32.139 32.600 -0.768 0.000 1.302 27 L N 5.041 125.767 121.223 -0.827 0.000 2.259 27 L HA 0.649 4.989 4.340 0.000 0.000 0.288 27 L C -1.058 175.660 176.870 -0.254 0.000 1.051 27 L CA -0.270 54.208 54.840 -0.603 0.000 0.824 27 L CB 0.472 42.098 42.059 -0.722 0.000 1.206 27 L HN 0.583 nan 8.230 nan 0.000 0.429 28 L N 2.918 124.076 121.223 -0.109 0.000 2.354 28 L HA 0.941 5.281 4.340 0.000 0.000 0.264 28 L C 0.381 177.314 176.870 0.104 0.000 1.008 28 L CA -0.747 54.096 54.840 0.004 0.000 0.819 28 L CB 2.085 44.146 42.059 0.002 0.000 1.339 28 L HN 0.697 nan 8.230 nan 0.000 0.420 29 G N 0.826 109.650 108.800 0.041 0.000 2.525 29 G HA2 -0.025 3.935 3.960 0.000 0.000 0.685 29 G HA3 -0.025 3.935 3.960 0.000 0.000 0.685 29 G C -0.961 173.852 174.900 -0.145 0.000 1.290 29 G CA -0.782 44.261 45.100 -0.094 0.000 0.915 29 G HN 0.551 nan 8.290 nan 0.000 0.548 30 T N 0.264 114.537 114.554 -0.469 0.000 2.876 30 T HA 0.732 5.082 4.350 0.000 0.000 0.289 30 T C -1.073 173.204 174.700 -0.704 0.000 1.014 30 T CA -0.153 61.746 62.100 -0.334 0.000 0.986 30 T CB 1.204 69.965 68.868 -0.177 0.000 1.021 30 T HN 0.617 nan 8.240 nan 0.000 0.458 31 F N 1.890 121.814 119.950 -0.044 0.000 2.561 31 F HA 0.428 4.955 4.527 0.000 0.000 0.313 31 F C 0.274 176.063 175.800 -0.019 0.000 1.126 31 F CA -1.066 56.921 58.000 -0.021 0.000 0.918 31 F CB 1.743 40.735 39.000 -0.013 0.000 1.199 31 F HN 0.331 nan 8.300 nan 0.000 0.444 32 N N 5.168 123.950 118.700 0.136 0.000 2.425 32 N HA 0.658 5.398 4.740 0.000 0.000 0.268 32 N C -0.889 174.682 175.510 0.101 0.000 0.991 32 N CA -0.188 52.917 53.050 0.093 0.000 0.931 32 N CB 2.053 40.573 38.487 0.055 0.000 1.130 32 N HN 0.700 nan 8.380 nan 0.000 0.493 33 I N -2.027 118.595 120.570 0.085 0.000 3.264 33 I HA 0.596 4.766 4.170 0.000 0.000 0.315 33 I C -0.569 175.577 176.117 0.049 0.000 1.154 33 I CA -0.756 60.583 61.300 0.065 0.000 0.962 33 I CB 2.279 40.314 38.000 0.058 0.000 1.265 33 I HN 0.036 nan 8.210 nan 0.000 0.463 34 T N 2.854 117.430 114.554 0.036 0.000 2.888 34 T HA 0.519 4.869 4.350 0.000 0.000 0.284 34 T C -0.628 174.084 174.700 0.021 0.000 1.017 34 T CA -0.406 61.712 62.100 0.030 0.000 1.022 34 T CB 1.785 70.668 68.868 0.026 0.000 1.013 34 T HN 0.491 nan 8.240 nan 0.000 0.465 35 L N 2.989 124.224 121.223 0.019 0.000 2.319 35 L HA 0.371 4.711 4.340 0.000 0.000 0.280 35 L C 0.256 177.130 176.870 0.007 0.000 1.099 35 L CA -0.300 54.546 54.840 0.010 0.000 0.828 35 L CB 0.261 42.327 42.059 0.011 0.000 1.150 35 L HN 0.627 nan 8.230 nan 0.000 0.442 36 D N 3.275 123.676 120.400 0.001 0.000 2.370 36 D HA 0.120 4.760 4.640 0.000 0.000 0.235 36 D C 1.016 177.316 176.300 -0.000 0.000 1.228 36 D CA 0.999 54.999 54.000 -0.000 0.000 0.884 36 D CB 1.215 42.012 40.800 -0.005 0.000 1.201 36 D HN 0.747 nan 8.370 nan 0.000 0.456 37 A N 1.906 124.726 122.820 0.000 0.000 2.119 37 A HA -0.065 4.255 4.320 0.000 0.000 0.217 37 A C 1.365 178.948 177.584 -0.003 0.000 1.153 37 A CA 1.006 53.043 52.037 0.000 0.000 0.692 37 A CB -0.112 18.889 19.000 0.001 0.000 0.799 37 A HN 0.560 nan 8.150 nan 0.000 0.458 38 K N -0.324 120.073 120.400 -0.005 0.000 2.498 38 K HA 0.213 4.533 4.320 0.000 0.000 0.207 38 K C -0.444 176.149 176.600 -0.011 0.000 1.033 38 K CA -0.085 56.197 56.287 -0.008 0.000 1.138 38 K CB -0.171 32.324 32.500 -0.008 0.000 0.860 38 K HN 0.552 nan 8.250 nan 0.000 0.490 39 N N 1.652 120.346 118.700 -0.010 0.000 2.758 39 N HA -0.189 4.551 4.740 0.000 0.000 0.248 39 N C -1.083 174.416 175.510 -0.019 0.000 1.076 39 N CA 0.262 53.304 53.050 -0.014 0.000 0.696 39 N CB -0.465 38.012 38.487 -0.016 0.000 0.979 39 N HN 0.223 nan 8.380 nan 0.000 0.550 40 R N 0.612 121.102 120.500 -0.017 0.000 2.854 40 R HA 0.792 5.133 4.340 0.000 0.000 0.271 40 R C -0.075 176.213 176.300 -0.021 0.000 0.996 40 R CA -0.761 55.325 56.100 -0.023 0.000 0.961 40 R CB 1.571 31.858 30.300 -0.021 0.000 1.182 40 R HN 0.250 nan 8.270 nan 0.000 0.479 41 I N -2.455 118.097 120.570 -0.029 0.000 2.582 41 I HA 0.534 4.705 4.170 0.000 0.000 0.292 41 I C -0.810 175.288 176.117 -0.033 0.000 1.066 41 I CA -0.788 60.496 61.300 -0.025 0.000 1.053 41 I CB 2.649 40.631 38.000 -0.030 0.000 1.241 41 I HN 0.324 nan 8.210 nan 0.000 0.421 42 S N 6.473 122.160 115.700 -0.022 0.000 2.465 42 S HA 0.486 4.956 4.470 0.000 0.000 0.279 42 S C 0.029 174.606 174.600 -0.038 0.000 1.201 42 S CA -0.631 57.554 58.200 -0.024 0.000 1.053 42 S CB 0.724 63.918 63.200 -0.010 0.000 0.953 42 S HN 0.434 nan 8.310 nan 0.000 0.488 43 L N 5.488 126.683 121.223 -0.047 0.000 2.513 43 L HA 0.092 4.432 4.340 0.000 0.000 0.272 43 L C -1.301 175.525 176.870 -0.075 0.000 1.187 43 L CA -1.433 53.368 54.840 -0.064 0.000 0.895 43 L CB 0.101 42.151 42.059 -0.016 0.000 1.147 43 L HN 0.435 nan 8.230 nan 0.000 0.483 44 P HA -0.367 nan 4.420 nan 0.000 0.224 44 P C 0.717 177.980 177.300 -0.061 0.000 1.153 44 P CA 2.658 65.671 63.100 -0.145 0.000 0.947 44 P CB 0.281 31.702 31.700 -0.464 0.000 0.790 45 A N -4.769 118.009 122.820 -0.070 0.000 3.569 45 A HA -0.124 4.196 4.320 0.000 0.000 0.197 45 A C 1.499 179.076 177.584 -0.011 0.000 1.297 45 A CA 0.559 52.588 52.037 -0.013 0.000 1.174 45 A CB -1.562 17.446 19.000 0.012 0.000 0.814 45 A HN 0.107 nan 8.150 nan 0.000 0.392 46 K N 0.101 120.493 120.400 -0.013 0.000 2.281 46 K HA -0.004 4.316 4.320 0.000 0.000 0.203 46 K C 1.479 178.056 176.600 -0.038 0.000 1.046 46 K CA 1.577 57.868 56.287 0.007 0.000 0.938 46 K CB -0.174 32.373 32.500 0.078 0.000 0.737 46 K HN 0.393 nan 8.250 nan 0.000 0.458 47 L N 0.589 121.748 121.223 -0.107 0.000 2.168 47 L HA 0.006 4.346 4.340 0.000 0.000 0.203 47 L C 2.045 178.978 176.870 0.104 0.000 1.078 47 L CA 1.256 56.053 54.840 -0.072 0.000 0.780 47 L CB -0.444 41.510 42.059 -0.174 0.000 0.939 47 L HN -0.000 nan 8.230 nan 0.000 0.451 48 R N -0.180 120.382 120.500 0.105 0.000 2.119 48 R HA -0.247 4.093 4.340 0.000 0.000 0.246 48 R C 2.234 178.616 176.300 0.138 0.000 1.146 48 R CA 1.484 57.682 56.100 0.165 0.000 0.962 48 R CB -0.878 29.469 30.300 0.079 0.000 0.863 48 R HN 0.385 nan 8.270 nan 0.000 0.442 49 A N 1.235 124.095 122.820 0.067 0.000 1.903 49 A HA -0.254 4.066 4.320 0.000 0.000 0.219 49 A C 2.019 179.601 177.584 -0.003 0.000 1.191 49 A CA 1.637 53.692 52.037 0.029 0.000 0.638 49 A CB -0.806 18.204 19.000 0.018 0.000 0.823 49 A HN 0.396 nan 8.150 nan 0.000 0.451 50 F N -0.522 119.299 119.950 -0.214 0.000 2.126 50 F HA -0.034 4.493 4.527 0.000 0.000 0.299 50 F C 0.407 175.951 175.800 -0.427 0.000 1.096 50 F CA 0.817 58.569 58.000 -0.414 0.000 1.255 50 F CB -0.210 38.361 39.000 -0.715 0.000 0.997 50 F HN 0.120 nan 8.300 nan 0.000 0.479 51 F N 0.412 120.411 119.950 0.081 0.000 2.377 51 F HA 0.355 4.882 4.527 0.000 0.000 0.328 51 F C 0.951 176.730 175.800 -0.035 0.000 1.094 51 F CA -0.838 57.166 58.000 0.008 0.000 1.093 51 F CB 0.597 39.653 39.000 0.094 0.000 1.214 51 F HN -0.215 nan 8.300 nan 0.000 0.518 52 E N 0.842 121.139 120.200 0.161 0.000 3.523 52 E HA 0.343 4.693 4.350 0.000 0.000 0.526 52 E C 1.417 178.067 176.600 0.083 0.000 0.298 52 E CA 0.467 56.909 56.400 0.071 0.000 3.069 52 E CB -0.192 29.529 29.700 0.035 0.000 2.322 52 E HN 0.678 nan 8.360 nan 0.000 0.415 53 G N -0.798 108.030 108.800 0.045 0.000 3.277 53 G HA2 0.197 4.157 3.960 0.000 0.000 0.243 53 G HA3 0.197 4.157 3.960 0.000 0.000 0.243 53 G C -0.193 174.718 174.900 0.018 0.000 1.107 53 G CA 0.189 45.303 45.100 0.025 0.000 0.771 53 G HN 0.161 nan 8.290 nan 0.000 0.544 54 S N -0.474 115.252 115.700 0.044 0.000 2.541 54 S HA 0.708 5.178 4.470 0.000 0.000 0.271 54 S C -1.306 173.354 174.600 0.100 0.000 1.133 54 S CA -0.663 57.569 58.200 0.053 0.000 0.876 54 S CB 1.273 64.491 63.200 0.029 0.000 1.105 54 S HN 0.607 nan 8.310 nan 0.000 0.470 55 I N 0.334 120.952 120.570 0.080 0.000 3.191 55 I HA 0.837 5.007 4.170 0.000 0.000 0.313 55 I C -1.314 174.816 176.117 0.021 0.000 1.193 55 I CA -1.000 60.328 61.300 0.047 0.000 0.968 55 I CB 1.588 39.483 38.000 -0.176 0.000 1.262 55 I HN 0.320 nan 8.210 nan 0.000 0.456 56 V N 3.438 123.298 119.914 -0.090 0.000 2.513 56 V HA 0.450 4.571 4.120 0.000 0.000 0.299 56 V C 0.516 176.455 176.094 -0.258 0.000 1.035 56 V CA -0.173 61.899 62.300 -0.380 0.000 0.889 56 V CB 1.435 32.778 31.823 -0.799 0.000 0.988 56 V HN 0.923 nan 8.190 nan 0.000 0.440 57 I N 3.711 124.126 120.570 -0.259 0.000 2.962 57 I HA 0.221 4.392 4.170 0.000 0.000 0.246 57 I C 0.803 176.856 176.117 -0.107 0.000 1.091 57 I CA 0.825 62.035 61.300 -0.151 0.000 1.469 57 I CB 0.306 38.228 38.000 -0.129 0.000 1.324 57 I HN 1.132 nan 8.210 nan 0.000 0.461 58 N N 1.726 120.356 118.700 -0.117 0.000 4.303 58 N HA -0.301 4.439 4.740 0.000 0.000 0.329 58 N C -0.325 175.140 175.510 -0.076 0.000 1.822 58 N CA 0.908 53.927 53.050 -0.052 0.000 3.095 58 N CB -0.503 38.040 38.487 0.093 0.000 0.307 58 N HN 0.522 nan 8.380 nan 0.000 0.883 59 R N 1.333 121.765 120.500 -0.113 0.000 2.490 59 R HA 0.627 4.967 4.340 0.000 0.000 0.280 59 R C 0.786 176.942 176.300 -0.239 0.000 1.077 59 R CA -0.233 55.763 56.100 -0.173 0.000 1.065 59 R CB 0.756 30.946 30.300 -0.182 0.000 1.003 59 R HN 0.728 nan 8.270 nan 0.000 0.470 60 G N 1.750 110.384 108.800 -0.277 0.000 2.702 60 G HA2 0.465 4.425 3.960 0.000 0.000 0.254 60 G HA3 0.465 4.425 3.960 0.000 0.000 0.254 60 G C -1.085 173.549 174.900 -0.443 0.000 1.380 60 G CA -1.091 43.810 45.100 -0.331 0.000 1.042 60 G HN 0.432 nan 8.290 nan 0.000 0.557 61 F N -1.014 118.891 119.950 -0.076 0.000 2.377 61 F HA 0.460 4.987 4.527 0.000 0.000 0.328 61 F C 0.859 176.575 175.800 -0.140 0.000 1.094 61 F CA -0.127 57.841 58.000 -0.053 0.000 1.093 61 F CB 1.426 40.447 39.000 0.035 0.000 1.214 61 F HN 0.518 nan 8.300 nan 0.000 0.518 62 E N 0.838 121.112 120.200 0.123 0.000 2.637 62 E HA -0.286 4.064 4.350 0.000 0.000 0.265 62 E C -0.821 175.661 176.600 -0.196 0.000 1.073 62 E CA 0.740 57.172 56.400 0.053 0.000 0.778 62 E CB -1.806 27.994 29.700 0.167 0.000 1.362 62 E HN 0.637 nan 8.360 nan 0.000 0.413 63 N N -2.230 116.339 118.700 -0.218 0.000 2.681 63 N HA -0.239 4.501 4.740 0.000 0.000 0.259 63 N C 0.435 175.616 175.510 -0.548 0.000 1.066 63 N CA 1.192 54.075 53.050 -0.277 0.000 0.717 63 N CB -1.832 36.577 38.487 -0.130 0.000 0.885 63 N HN 0.632 nan 8.380 nan 0.000 0.547 64 C N -2.464 116.438 119.300 -0.664 0.000 3.931 64 C HA 0.536 4.996 4.460 0.000 0.000 0.378 64 C C 0.392 175.077 174.990 -0.509 0.000 1.554 64 C CA -0.401 58.060 59.018 -0.928 0.000 1.926 64 C CB -0.299 26.343 27.740 -1.829 0.000 2.837 64 C HN 0.470 nan 8.230 nan 0.000 0.701 65 L N 1.833 122.863 121.223 -0.321 0.000 2.619 65 L HA -0.094 4.246 4.340 0.000 0.000 0.533 65 L C -0.341 176.456 176.870 -0.121 0.000 1.002 65 L CA 1.073 55.797 54.840 -0.193 0.000 1.266 65 L CB -1.136 40.825 42.059 -0.164 0.000 1.549 65 L HN 0.636 nan 8.230 nan 0.000 0.778 66 E N 2.118 122.284 120.200 -0.056 0.000 2.212 66 E HA 0.840 5.190 4.350 0.000 0.000 0.270 66 E C -0.823 175.807 176.600 0.050 0.000 0.956 66 E CA -1.035 55.396 56.400 0.051 0.000 0.825 66 E CB 2.574 32.269 29.700 -0.007 0.000 1.167 66 E HN 0.270 nan 8.360 nan 0.000 0.400 67 V N 2.411 122.400 119.914 0.125 0.000 2.638 67 V HA 0.479 4.599 4.120 0.000 0.000 0.306 67 V C -0.359 175.891 176.094 0.260 0.000 1.052 67 V CA -0.698 61.647 62.300 0.074 0.000 0.885 67 V CB 1.707 33.491 31.823 -0.064 0.000 0.999 67 V HN 0.617 nan 8.190 nan 0.000 0.424 68 R N 2.494 123.159 120.500 0.276 0.000 2.855 68 R HA 0.603 4.943 4.340 0.000 0.000 0.266 68 R C -1.131 175.459 176.300 0.484 0.000 1.034 68 R CA -1.160 55.226 56.100 0.478 0.000 0.944 68 R CB 2.571 33.123 30.300 0.421 0.000 1.219 68 R HN 0.520 nan 8.270 nan 0.000 0.474 69 K N 1.300 122.022 120.400 0.536 0.000 2.185 69 K HA 0.167 4.487 4.320 0.000 0.000 0.271 69 K C -1.861 174.930 176.600 0.318 0.000 1.013 69 K CA -1.677 54.843 56.287 0.388 0.000 0.943 69 K CB 0.963 33.581 32.500 0.197 0.000 0.998 69 K HN 0.181 nan 8.250 nan 0.000 0.468 70 P HA -0.231 nan 4.420 nan 0.000 0.217 70 P C 0.677 178.164 177.300 0.313 0.000 1.151 70 P CA 1.498 64.796 63.100 0.330 0.000 0.849 70 P CB 0.279 32.200 31.700 0.369 0.000 0.787 71 Q N -0.728 119.206 119.800 0.224 0.000 2.084 71 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 71 Q C 1.896 178.026 176.000 0.216 0.000 0.978 71 Q CA 1.509 57.421 55.803 0.181 0.000 0.844 71 Q CB -1.003 27.800 28.738 0.108 0.000 0.898 71 Q HN 0.322 nan 8.270 nan 0.000 0.426 72 D N -0.541 120.009 120.400 0.250 0.000 2.178 72 D HA -0.110 4.530 4.640 0.000 0.000 0.202 72 D C 1.478 177.974 176.300 0.328 0.000 0.974 72 D CA 0.618 54.783 54.000 0.275 0.000 0.841 72 D CB -0.130 40.861 40.800 0.317 0.000 0.953 72 D HN 0.165 nan 8.370 nan 0.000 0.478 73 F N 1.810 121.902 119.950 0.237 0.000 2.134 73 F HA -0.206 4.321 4.527 0.000 0.000 0.299 73 F C 2.506 178.493 175.800 0.311 0.000 1.097 73 F CA 1.289 59.466 58.000 0.294 0.000 1.264 73 F CB -0.202 38.919 39.000 0.202 0.000 1.001 73 F HN -0.167 nan 8.300 nan 0.000 0.479 74 Q N 1.021 121.007 119.800 0.310 0.000 2.045 74 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 74 Q C 2.050 178.159 176.000 0.182 0.000 0.991 74 Q CA 2.403 58.334 55.803 0.214 0.000 0.851 74 Q CB -0.357 28.494 28.738 0.190 0.000 0.911 74 Q HN 0.395 nan 8.270 nan 0.000 0.418 75 K N -1.105 119.393 120.400 0.163 0.000 2.148 75 K HA -0.164 4.156 4.320 0.000 0.000 0.204 75 K C 2.104 178.753 176.600 0.082 0.000 1.050 75 K CA 1.135 57.491 56.287 0.116 0.000 0.942 75 K CB -0.355 32.218 32.500 0.121 0.000 0.724 75 K HN 0.297 nan 8.250 nan 0.000 0.446 76 Y N 1.056 121.316 120.300 -0.067 0.000 2.181 76 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 76 Y C 1.956 177.692 175.900 -0.273 0.000 1.146 76 Y CA 1.146 59.121 58.100 -0.209 0.000 1.164 76 Y CB -0.598 37.729 38.460 -0.221 0.000 0.982 76 Y HN 0.039 nan 8.280 nan 0.000 0.515 77 F N 1.381 121.130 119.950 -0.335 0.000 2.216 77 F HA -0.124 4.403 4.527 0.000 0.000 0.300 77 F C 1.956 177.713 175.800 -0.072 0.000 1.085 77 F CA 1.949 59.878 58.000 -0.120 0.000 1.326 77 F CB -0.403 38.510 39.000 -0.146 0.000 1.027 77 F HN 0.166 nan 8.300 nan 0.000 0.497 78 E N -0.198 119.902 120.200 -0.167 0.000 2.204 78 E HA -0.235 4.115 4.350 0.000 0.000 0.195 78 E C 2.024 178.441 176.600 -0.305 0.000 0.990 78 E CA 1.236 57.502 56.400 -0.223 0.000 0.821 78 E CB -0.273 29.395 29.700 -0.053 0.000 0.750 78 E HN 0.651 nan 8.360 nan 0.000 0.477 79 Q N -0.446 119.134 119.800 -0.367 0.000 2.245 79 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 79 Q C 1.627 177.363 176.000 -0.440 0.000 0.955 79 Q CA 0.704 56.264 55.803 -0.405 0.000 0.870 79 Q CB 0.061 28.559 28.738 -0.399 0.000 0.945 79 Q HN 0.237 nan 8.270 nan 0.000 0.461 80 F N 1.178 120.942 119.950 -0.310 0.000 2.128 80 F HA -0.084 4.443 4.527 0.000 0.000 0.295 80 F C 1.745 177.451 175.800 -0.157 0.000 1.100 80 F CA 0.896 58.814 58.000 -0.136 0.000 1.260 80 F CB -0.633 38.252 39.000 -0.192 0.000 1.009 80 F HN 0.082 nan 8.300 nan 0.000 0.476 81 N N -0.142 118.427 118.700 -0.219 0.000 2.513 81 N HA -0.161 4.579 4.740 0.000 0.000 0.187 81 N C 1.635 177.055 175.510 -0.150 0.000 1.056 81 N CA 0.909 53.830 53.050 -0.215 0.000 0.907 81 N CB -0.193 38.067 38.487 -0.379 0.000 0.954 81 N HN 0.235 nan 8.380 nan 0.000 0.445 82 S N -0.185 115.363 115.700 -0.253 0.000 2.547 82 S HA -0.027 4.443 4.470 0.000 0.000 0.235 82 S C 0.292 174.692 174.600 -0.334 0.000 0.980 82 S CA 0.362 58.371 58.200 -0.318 0.000 0.941 82 S CB -0.229 62.709 63.200 -0.437 0.000 0.763 82 S HN 0.064 nan 8.310 nan 0.000 0.532 83 F N 2.572 122.504 119.950 -0.029 0.000 2.404 83 F HA 0.444 4.971 4.527 0.000 0.000 0.345 83 F C -1.108 174.686 175.800 -0.011 0.000 1.110 83 F CA -2.478 55.517 58.000 -0.007 0.000 1.130 83 F CB 0.365 39.377 39.000 0.020 0.000 1.129 83 F HN -0.087 nan 8.300 nan 0.000 0.500 84 P HA -0.408 nan 4.420 nan 0.000 0.221 84 P C 1.299 178.649 177.300 0.084 0.000 1.107 84 P CA 3.438 66.604 63.100 0.110 0.000 0.986 84 P CB 0.123 31.884 31.700 0.101 0.000 0.774 85 S N -4.527 111.222 115.700 0.083 0.000 1.860 85 S HA -0.225 4.245 4.470 0.000 0.000 0.241 85 S C 1.406 176.031 174.600 0.041 0.000 1.007 85 S CA 1.920 60.157 58.200 0.060 0.000 1.412 85 S CB -2.768 60.472 63.200 0.067 0.000 1.757 85 S HN 0.453 nan 8.310 nan 0.000 0.547 86 T N -0.139 114.438 114.554 0.038 0.000 3.088 86 T HA 0.246 4.596 4.350 0.000 0.000 0.259 86 T C 0.548 175.260 174.700 0.020 0.000 1.122 86 T CA 0.456 62.573 62.100 0.027 0.000 1.095 86 T CB -0.126 68.758 68.868 0.026 0.000 0.930 86 T HN 0.440 nan 8.240 nan 0.000 0.508 87 Q N 1.613 121.426 119.800 0.022 0.000 2.279 87 Q HA 0.308 4.648 4.340 0.000 0.000 0.256 87 Q C 1.111 177.107 176.000 -0.006 0.000 0.937 87 Q CA -0.190 55.618 55.803 0.008 0.000 0.933 87 Q CB 1.856 30.600 28.738 0.010 0.000 1.189 87 Q HN 0.379 nan 8.270 nan 0.000 0.417 88 K N 2.778 123.171 120.400 -0.011 0.000 2.089 88 K HA -0.238 4.082 4.320 0.000 0.000 0.210 88 K C 0.441 177.019 176.600 -0.038 0.000 1.048 88 K CA 1.768 58.044 56.287 -0.019 0.000 0.926 88 K CB 0.318 32.808 32.500 -0.017 0.000 0.714 88 K HN 0.495 nan 8.250 nan 0.000 0.448 89 D N -0.125 120.245 120.400 -0.050 0.000 2.149 89 D HA -0.123 4.517 4.640 0.000 0.000 0.198 89 D C 1.772 178.004 176.300 -0.114 0.000 0.990 89 D CA 1.414 55.365 54.000 -0.081 0.000 0.839 89 D CB -0.358 40.384 40.800 -0.096 0.000 0.948 89 D HN 0.305 nan 8.370 nan 0.000 0.460 90 T N 0.820 115.315 114.554 -0.099 0.000 2.746 90 T HA -0.095 4.255 4.350 0.000 0.000 0.267 90 T C 1.992 176.642 174.700 -0.084 0.000 1.039 90 T CA 0.827 62.866 62.100 -0.101 0.000 1.142 90 T CB 0.044 68.908 68.868 -0.006 0.000 0.866 90 T HN 0.185 nan 8.240 nan 0.000 0.444 91 R N 0.593 121.065 120.500 -0.048 0.000 2.075 91 R HA -0.039 4.302 4.340 0.000 0.000 0.232 91 R C 2.731 178.989 176.300 -0.069 0.000 1.126 91 R CA 1.521 57.600 56.100 -0.035 0.000 0.963 91 R CB -0.760 29.534 30.300 -0.011 0.000 0.858 91 R HN 0.314 nan 8.270 nan 0.000 0.435 92 T N 1.999 116.506 114.554 -0.079 0.000 2.708 92 T HA -0.131 4.220 4.350 0.000 0.000 0.266 92 T C 1.791 176.405 174.700 -0.143 0.000 1.037 92 T CA 1.059 63.105 62.100 -0.090 0.000 1.146 92 T CB -0.246 68.578 68.868 -0.073 0.000 0.865 92 T HN 0.063 nan 8.240 nan 0.000 0.435 93 L N 1.190 122.305 121.223 -0.179 0.000 1.989 93 L HA -0.093 4.247 4.340 0.000 0.000 0.211 93 L C 2.279 178.888 176.870 -0.436 0.000 1.071 93 L CA 1.902 56.581 54.840 -0.268 0.000 0.749 93 L CB -0.462 41.426 42.059 -0.284 0.000 0.890 93 L HN 0.095 nan 8.230 nan 0.000 0.431 94 K N -0.984 119.167 120.400 -0.415 0.000 2.063 94 K HA -0.173 4.147 4.320 0.000 0.000 0.208 94 K C 2.192 178.580 176.600 -0.355 0.000 1.048 94 K CA 1.777 57.770 56.287 -0.490 0.000 0.928 94 K CB -0.187 32.255 32.500 -0.098 0.000 0.713 94 K HN 0.310 nan 8.250 nan 0.000 0.442 95 R N 0.447 120.842 120.500 -0.175 0.000 2.090 95 R HA -0.006 4.334 4.340 0.000 0.000 0.228 95 R C 2.285 178.501 176.300 -0.141 0.000 1.110 95 R CA 0.922 56.966 56.100 -0.093 0.000 0.973 95 R CB -0.241 30.029 30.300 -0.050 0.000 0.869 95 R HN 0.141 nan 8.270 nan 0.000 0.440 96 L N 0.334 121.442 121.223 -0.193 0.000 2.093 96 L HA -0.164 4.176 4.340 0.000 0.000 0.208 96 L C 2.224 178.953 176.870 -0.236 0.000 1.085 96 L CA 1.199 55.927 54.840 -0.186 0.000 0.755 96 L CB -0.287 41.663 42.059 -0.182 0.000 0.904 96 L HN 0.195 nan 8.230 nan 0.000 0.435 97 I N -1.162 119.177 120.570 -0.384 0.000 2.185 97 I HA -0.232 3.938 4.170 0.000 0.000 0.235 97 I C 2.246 178.217 176.117 -0.244 0.000 1.069 97 I CA 1.147 62.192 61.300 -0.425 0.000 1.354 97 I CB -0.336 37.191 38.000 -0.788 0.000 1.093 97 I HN 0.037 nan 8.210 nan 0.000 0.411 98 F N 1.307 121.264 119.950 0.011 0.000 2.333 98 F HA -0.071 4.457 4.527 0.000 0.000 0.300 98 F C 2.497 178.285 175.800 -0.020 0.000 1.083 98 F CA 0.687 58.715 58.000 0.045 0.000 1.395 98 F CB -1.352 37.682 39.000 0.057 0.000 1.056 98 F HN 0.027 nan 8.300 nan 0.000 0.529 99 A N -0.571 122.294 122.820 0.074 0.000 2.209 99 A HA -0.053 4.267 4.320 0.000 0.000 0.212 99 A C 1.580 179.160 177.584 -0.007 0.000 1.158 99 A CA 1.045 53.099 52.037 0.028 0.000 0.742 99 A CB -0.507 18.491 19.000 -0.005 0.000 0.790 99 A HN 0.338 nan 8.150 nan 0.000 0.472 100 N N -0.589 118.099 118.700 -0.021 0.000 2.241 100 N HA 0.280 5.020 4.740 0.000 0.000 0.238 100 N C -0.180 175.298 175.510 -0.054 0.000 1.244 100 N CA 0.408 53.429 53.050 -0.047 0.000 0.880 100 N CB 0.917 39.361 38.487 -0.072 0.000 1.179 100 N HN 0.366 nan 8.380 nan 0.000 0.513 101 A N 0.787 123.588 122.820 -0.031 0.000 2.310 101 A HA 0.696 5.017 4.320 0.000 0.000 0.299 101 A C -0.183 177.281 177.584 -0.200 0.000 1.147 101 A CA -0.171 51.802 52.037 -0.107 0.000 0.818 101 A CB 0.581 19.572 19.000 -0.015 0.000 1.096 101 A HN 0.252 nan 8.150 nan 0.000 0.495 102 N N -0.610 117.914 118.700 -0.293 0.000 2.494 102 N HA 0.570 5.310 4.740 0.000 0.000 0.270 102 N C -1.599 173.705 175.510 -0.342 0.000 1.285 102 N CA -0.489 52.405 53.050 -0.261 0.000 0.812 102 N CB 1.166 39.582 38.487 -0.117 0.000 1.557 102 N HN 0.474 nan 8.380 nan 0.000 0.487 103 F N 0.859 120.731 119.950 -0.129 0.000 2.385 103 F HA 0.603 5.130 4.527 0.000 0.000 0.336 103 F C -0.004 175.738 175.800 -0.097 0.000 1.100 103 F CA -0.433 57.496 58.000 -0.119 0.000 1.116 103 F CB 1.140 40.084 39.000 -0.093 0.000 1.166 103 F HN -0.002 nan 8.300 nan 0.000 0.511 104 V N 2.798 122.777 119.914 0.110 0.000 2.733 104 V HA 0.259 4.379 4.120 0.000 0.000 0.306 104 V C -0.905 175.197 176.094 0.013 0.000 1.084 104 V CA -1.163 61.152 62.300 0.024 0.000 0.905 104 V CB 1.982 33.782 31.823 -0.037 0.000 1.010 104 V HN 0.529 nan 8.190 nan 0.000 0.424 105 D N 2.519 122.918 120.400 -0.001 0.000 2.304 105 D HA 0.335 4.975 4.640 0.000 0.000 0.250 105 D C -0.202 176.081 176.300 -0.027 0.000 1.107 105 D CA -0.040 53.952 54.000 -0.013 0.000 0.885 105 D CB 2.377 43.166 40.800 -0.018 0.000 1.192 105 D HN 0.274 nan 8.370 nan 0.000 0.436 106 V N 3.743 123.641 119.914 -0.027 0.000 2.389 106 V HA 0.016 4.136 4.120 0.000 0.000 0.264 106 V C 0.597 176.680 176.094 -0.018 0.000 1.049 106 V CA -0.751 61.530 62.300 -0.033 0.000 0.932 106 V CB 0.748 32.558 31.823 -0.022 0.000 1.011 106 V HN 0.524 nan 8.190 nan 0.000 0.475 107 D N 3.492 123.880 120.400 -0.020 0.000 2.372 107 D HA -0.031 4.609 4.640 0.000 0.000 0.243 107 D C 1.558 177.854 176.300 -0.008 0.000 1.297 107 D CA 0.378 54.369 54.000 -0.014 0.000 0.958 107 D CB 0.412 41.203 40.800 -0.015 0.000 1.114 107 D HN 0.551 nan 8.370 nan 0.000 0.496 108 T N -3.006 111.544 114.554 -0.006 0.000 2.778 108 T HA -0.161 4.189 4.350 0.000 0.000 0.269 108 T C 1.673 176.372 174.700 -0.001 0.000 1.050 108 T CA 1.316 63.415 62.100 -0.003 0.000 1.137 108 T CB -0.662 68.203 68.868 -0.004 0.000 0.860 108 T HN 0.578 nan 8.240 nan 0.000 0.468 109 A N 0.604 123.422 122.820 -0.003 0.000 2.278 109 A HA 0.615 4.935 4.320 0.000 0.000 0.212 109 A C 1.964 179.546 177.584 -0.002 0.000 1.213 109 A CA 0.456 52.492 52.037 -0.002 0.000 0.840 109 A CB -1.080 17.918 19.000 -0.003 0.000 0.866 109 A HN 1.341 nan 8.150 nan 0.000 0.489 110 G N -0.464 108.335 108.800 -0.002 0.000 2.148 110 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 110 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 110 G C 0.268 175.157 174.900 -0.019 0.000 0.981 110 G CA 0.449 45.547 45.100 -0.002 0.000 0.670 110 G HN 0.669 nan 8.290 nan 0.000 0.528 111 R N -0.934 119.553 120.500 -0.022 0.000 2.500 111 R HA 0.684 5.024 4.340 0.000 0.000 0.275 111 R C -0.167 176.105 176.300 -0.046 0.000 1.051 111 R CA -0.540 55.541 56.100 -0.031 0.000 1.088 111 R CB 1.798 32.085 30.300 -0.022 0.000 1.063 111 R HN 0.124 nan 8.270 nan 0.000 0.511 112 V N 3.088 122.968 119.914 -0.057 0.000 2.577 112 V HA 0.265 4.385 4.120 0.000 0.000 0.303 112 V C -0.624 175.437 176.094 -0.055 0.000 1.042 112 V CA -0.821 61.437 62.300 -0.070 0.000 0.872 112 V CB 1.932 33.688 31.823 -0.111 0.000 0.998 112 V HN 0.572 nan 8.190 nan 0.000 0.423 113 L N 5.846 127.041 121.223 -0.047 0.000 2.278 113 L HA 0.536 4.876 4.340 0.000 0.000 0.287 113 L C -0.491 176.352 176.870 -0.045 0.000 1.072 113 L CA -0.253 54.564 54.840 -0.039 0.000 0.819 113 L CB 0.628 42.669 42.059 -0.030 0.000 1.176 113 L HN 0.562 nan 8.230 nan 0.000 0.435 114 I N 7.383 127.926 120.570 -0.045 0.000 2.352 114 I HA 0.250 4.420 4.170 0.000 0.000 0.290 114 I C -1.911 174.180 176.117 -0.043 0.000 1.036 114 I CA -1.970 59.300 61.300 -0.050 0.000 1.336 114 I CB 1.064 39.034 38.000 -0.050 0.000 1.407 114 I HN 0.433 nan 8.210 nan 0.000 0.497 115 P HA 0.007 nan 4.420 nan 0.000 0.266 115 P C 0.287 177.564 177.300 -0.038 0.000 1.193 115 P CA -0.007 63.068 63.100 -0.041 0.000 0.770 115 P CB 0.462 32.133 31.700 -0.048 0.000 0.836 116 N N 2.665 121.346 118.700 -0.031 0.000 2.036 116 N HA -0.209 4.531 4.740 0.000 0.000 0.195 116 N C 1.345 176.836 175.510 -0.032 0.000 1.037 116 N CA 2.103 55.136 53.050 -0.028 0.000 0.855 116 N CB -0.974 37.500 38.487 -0.022 0.000 1.033 116 N HN 0.623 nan 8.380 nan 0.000 0.423 117 N N 0.868 119.546 118.700 -0.035 0.000 2.061 117 N HA -0.155 4.585 4.740 0.000 0.000 0.193 117 N C 1.514 176.994 175.510 -0.050 0.000 1.030 117 N CA 1.068 54.094 53.050 -0.040 0.000 0.856 117 N CB -0.436 38.026 38.487 -0.042 0.000 1.023 117 N HN 0.019 nan 8.380 nan 0.000 0.424 118 L N 0.590 121.779 121.223 -0.057 0.000 2.109 118 L HA 0.031 4.371 4.340 0.000 0.000 0.207 118 L C 2.269 179.101 176.870 -0.064 0.000 1.086 118 L CA 0.885 55.683 54.840 -0.071 0.000 0.760 118 L CB -0.718 41.294 42.059 -0.078 0.000 0.910 118 L HN 0.323 nan 8.230 nan 0.000 0.437 119 I N -0.048 120.492 120.570 -0.049 0.000 2.208 119 I HA -0.313 3.857 4.170 0.000 0.000 0.245 119 I C 2.151 178.247 176.117 -0.034 0.000 1.097 119 I CA 1.291 62.568 61.300 -0.038 0.000 1.363 119 I CB -1.071 36.913 38.000 -0.027 0.000 1.051 119 I HN 0.405 nan 8.210 nan 0.000 0.413 120 N N 1.018 119.698 118.700 -0.033 0.000 2.106 120 N HA -0.160 4.581 4.740 0.000 0.000 0.188 120 N C 1.410 176.898 175.510 -0.036 0.000 1.029 120 N CA 1.343 54.376 53.050 -0.028 0.000 0.848 120 N CB -0.385 38.087 38.487 -0.025 0.000 1.007 120 N HN 0.347 nan 8.380 nan 0.000 0.423 121 D N 1.105 121.474 120.400 -0.052 0.000 2.123 121 D HA -0.095 4.545 4.640 0.000 0.000 0.196 121 D C 1.338 177.590 176.300 -0.078 0.000 0.992 121 D CA 1.011 54.971 54.000 -0.067 0.000 0.833 121 D CB -0.209 40.538 40.800 -0.088 0.000 0.954 121 D HN 0.268 nan 8.370 nan 0.000 0.455 122 A N -0.023 122.746 122.820 -0.086 0.000 2.307 122 A HA 0.033 4.353 4.320 0.000 0.000 0.218 122 A C 0.359 177.920 177.584 -0.040 0.000 1.228 122 A CA -0.080 51.897 52.037 -0.100 0.000 0.857 122 A CB -0.036 18.883 19.000 -0.135 0.000 0.897 122 A HN -0.053 nan 8.150 nan 0.000 0.495 123 K N -0.969 119.419 120.400 -0.020 0.000 3.071 123 K HA -0.180 4.140 4.320 0.000 0.000 0.262 123 K C -0.638 175.974 176.600 0.019 0.000 0.977 123 K CA 0.358 56.650 56.287 0.007 0.000 0.721 123 K CB -2.096 30.420 32.500 0.027 0.000 1.293 123 K HN 0.361 nan 8.250 nan 0.000 0.475 124 L N 0.829 122.054 121.223 0.004 0.000 2.410 124 L HA 0.085 4.425 4.340 0.000 0.000 0.273 124 L C 1.477 178.357 176.870 0.016 0.000 1.144 124 L CA 0.822 55.671 54.840 0.014 0.000 0.863 124 L CB 0.855 42.912 42.059 -0.004 0.000 1.140 124 L HN 0.275 nan 8.230 nan 0.000 0.463 125 D N 2.095 122.511 120.400 0.028 0.000 3.054 125 D HA 0.221 4.861 4.640 0.000 0.000 0.209 125 D C -0.354 175.961 176.300 0.024 0.000 1.527 125 D CA 0.126 54.141 54.000 0.024 0.000 1.427 125 D CB 0.662 41.479 40.800 0.030 0.000 1.059 125 D HN 0.329 nan 8.370 nan 0.000 0.243 126 K N 0.213 120.633 120.400 0.032 0.000 2.525 126 K HA 0.347 4.667 4.320 0.000 0.000 0.254 126 K C -1.617 175.008 176.600 0.042 0.000 0.934 126 K CA -0.405 55.901 56.287 0.031 0.000 0.802 126 K CB 1.444 33.960 32.500 0.027 0.000 1.295 126 K HN 0.231 nan 8.250 nan 0.000 0.433 127 E N 3.217 123.444 120.200 0.044 0.000 7.104 127 E HA -0.127 4.224 4.350 0.000 0.000 0.195 127 E C -0.880 175.763 176.600 0.071 0.000 1.022 127 E CA 0.219 56.652 56.400 0.055 0.000 1.596 127 E CB -0.275 29.459 29.700 0.057 0.000 0.920 127 E HN 0.370 nan 8.360 nan 0.000 0.283 128 I N 2.189 122.800 120.570 0.068 0.000 2.750 128 I HA 0.528 4.698 4.170 0.000 0.000 0.308 128 I C 0.540 176.706 176.117 0.081 0.000 1.016 128 I CA -0.876 60.472 61.300 0.080 0.000 1.098 128 I CB 1.944 39.979 38.000 0.058 0.000 1.279 128 I HN 0.175 nan 8.210 nan 0.000 0.454 129 V N 5.508 125.472 119.914 0.083 0.000 2.483 129 V HA 0.412 4.532 4.120 0.000 0.000 0.297 129 V C -0.217 175.884 176.094 0.012 0.000 1.027 129 V CA -0.557 61.747 62.300 0.007 0.000 0.855 129 V CB 2.118 33.858 31.823 -0.139 0.000 0.995 129 V HN 0.394 nan 8.190 nan 0.000 0.424 130 L N 6.656 127.925 121.223 0.077 0.000 2.272 130 L HA 0.648 4.988 4.340 0.000 0.000 0.289 130 L C -0.290 176.665 176.870 0.143 0.000 1.032 130 L CA -0.450 54.461 54.840 0.118 0.000 0.810 130 L CB 1.360 43.492 42.059 0.122 0.000 1.205 130 L HN 0.646 nan 8.230 nan 0.000 0.422 131 I N -0.105 120.497 120.570 0.054 0.000 2.433 131 I HA 0.695 4.865 4.170 0.000 0.000 0.292 131 I C 0.419 176.564 176.117 0.047 0.000 1.001 131 I CA -0.642 60.672 61.300 0.024 0.000 1.119 131 I CB 1.781 39.715 38.000 -0.110 0.000 1.289 131 I HN 0.517 nan 8.210 nan 0.000 0.438 132 G N 4.762 113.602 108.800 0.066 0.000 2.403 132 G HA2 0.310 4.270 3.960 0.000 0.000 0.259 132 G HA3 0.310 4.270 3.960 0.000 0.000 0.259 132 G C -0.013 174.843 174.900 -0.073 0.000 1.244 132 G CA -0.297 44.787 45.100 -0.027 0.000 0.849 132 G HN 0.728 nan 8.290 nan 0.000 0.532 133 Q N 2.291 121.975 119.800 -0.193 0.000 2.182 133 Q HA 0.170 4.510 4.340 0.000 0.000 0.305 133 Q C 0.652 176.647 176.000 -0.008 0.000 0.880 133 Q CA -0.865 54.826 55.803 -0.186 0.000 1.131 133 Q CB -0.089 28.299 28.738 -0.584 0.000 1.237 133 Q HN 0.773 nan 8.270 nan 0.000 0.447 134 F N 0.714 120.557 119.950 -0.178 0.000 2.562 134 F HA -0.518 4.009 4.527 0.000 0.000 0.696 134 F C 1.253 176.985 175.800 -0.113 0.000 0.486 134 F CA 2.514 60.437 58.000 -0.128 0.000 0.708 134 F CB -0.563 38.417 39.000 -0.034 0.000 1.600 134 F HN 0.261 nan 8.300 nan 0.000 0.266 135 D N -0.605 120.014 120.400 0.365 0.000 2.123 135 D HA -0.027 4.613 4.640 0.000 0.000 0.200 135 D C 0.736 177.229 176.300 0.321 0.000 0.976 135 D CA 1.933 56.162 54.000 0.381 0.000 0.831 135 D CB -0.154 40.901 40.800 0.426 0.000 0.974 135 D HN 0.707 nan 8.370 nan 0.000 0.469 136 H N -2.105 117.010 119.070 0.075 0.000 2.959 136 H HA 0.506 5.062 4.556 0.000 0.000 0.296 136 H C -1.179 174.179 175.328 0.050 0.000 1.421 136 H CA -0.978 55.124 56.048 0.089 0.000 1.206 136 H CB 1.160 30.966 29.762 0.074 0.000 1.891 136 H HN -0.035 nan 8.280 nan 0.000 0.573 137 L N 0.311 121.609 121.223 0.125 0.000 2.381 137 L HA 0.498 4.838 4.340 0.000 0.000 0.268 137 L C -1.003 175.935 176.870 0.113 0.000 0.997 137 L CA -0.590 54.277 54.840 0.045 0.000 0.818 137 L CB 2.310 44.467 42.059 0.163 0.000 1.310 137 L HN 0.699 nan 8.230 nan 0.000 0.416 138 E N 5.011 125.268 120.200 0.094 0.000 2.195 138 E HA 0.477 4.828 4.350 0.000 0.000 0.271 138 E C -1.178 175.495 176.600 0.123 0.000 0.923 138 E CA -0.725 55.754 56.400 0.131 0.000 0.790 138 E CB 2.929 32.785 29.700 0.260 0.000 1.155 138 E HN 0.510 nan 8.360 nan 0.000 0.402 139 I N 2.396 122.965 120.570 -0.002 0.000 2.339 139 I HA 0.338 4.508 4.170 0.000 0.000 0.290 139 I C -0.919 175.181 176.117 -0.028 0.000 0.994 139 I CA -0.572 60.738 61.300 0.016 0.000 1.191 139 I CB 0.642 38.619 38.000 -0.038 0.000 1.343 139 I HN 0.365 nan 8.210 nan 0.000 0.458 140 W N 3.857 125.109 121.300 -0.080 0.000 2.799 140 W HA 0.327 4.987 4.660 0.000 0.000 0.349 140 W C -0.243 176.276 176.519 0.001 0.000 1.100 140 W CA -0.555 56.766 57.345 -0.039 0.000 1.174 140 W CB 1.032 30.454 29.460 -0.063 0.000 1.427 140 W HN 0.364 nan 8.180 nan 0.000 0.547 141 D N 1.578 122.168 120.400 0.316 0.000 2.351 141 D HA 0.067 4.707 4.640 0.000 0.000 0.251 141 D C 1.273 177.738 176.300 0.275 0.000 1.137 141 D CA 0.104 54.233 54.000 0.215 0.000 0.879 141 D CB 1.287 42.188 40.800 0.169 0.000 1.181 141 D HN 0.416 nan 8.370 nan 0.000 0.448 142 K N 2.969 123.485 120.400 0.194 0.000 2.059 142 K HA -0.299 4.021 4.320 0.000 0.000 0.212 142 K C 1.596 178.312 176.600 0.193 0.000 1.050 142 K CA 1.480 57.879 56.287 0.188 0.000 0.927 142 K CB 0.036 32.611 32.500 0.124 0.000 0.714 142 K HN 0.274 nan 8.250 nan 0.000 0.447 143 K N 0.812 121.307 120.400 0.158 0.000 1.985 143 K HA -0.132 4.188 4.320 0.000 0.000 0.210 143 K C 1.956 178.657 176.600 0.169 0.000 1.047 143 K CA 1.423 57.789 56.287 0.131 0.000 0.932 143 K CB -0.597 31.965 32.500 0.104 0.000 0.716 143 K HN 0.079 nan 8.250 nan 0.000 0.439 144 L N 0.274 121.638 121.223 0.236 0.000 2.043 144 L HA -0.187 4.153 4.340 0.000 0.000 0.212 144 L C 2.338 179.433 176.870 0.375 0.000 1.075 144 L CA 1.808 56.841 54.840 0.321 0.000 0.752 144 L CB -1.077 41.216 42.059 0.391 0.000 0.891 144 L HN 0.323 nan 8.230 nan 0.000 0.432 145 Y N 0.733 121.154 120.300 0.202 0.000 2.145 145 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 145 Y C 2.465 178.286 175.900 -0.131 0.000 1.145 145 Y CA 1.887 59.849 58.100 -0.229 0.000 1.148 145 Y CB -0.247 37.999 38.460 -0.356 0.000 0.981 145 Y HN 0.347 nan 8.280 nan 0.000 0.507 146 E N -0.425 119.713 120.200 -0.103 0.000 2.110 146 E HA -0.206 4.144 4.350 0.000 0.000 0.193 146 E C 1.740 178.260 176.600 -0.135 0.000 0.988 146 E CA 1.210 57.502 56.400 -0.179 0.000 0.804 146 E CB -0.171 29.505 29.700 -0.040 0.000 0.745 146 E HN 0.532 nan 8.360 nan 0.000 0.458 147 D N 0.329 120.717 120.400 -0.021 0.000 2.117 147 D HA -0.173 4.467 4.640 0.000 0.000 0.197 147 D C 1.758 178.051 176.300 -0.011 0.000 0.987 147 D CA 0.925 54.929 54.000 0.007 0.000 0.829 147 D CB -0.381 40.466 40.800 0.078 0.000 0.961 147 D HN 0.202 nan 8.370 nan 0.000 0.460 148 Y N 1.175 121.408 120.300 -0.112 0.000 2.128 148 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 148 Y C 2.115 177.882 175.900 -0.222 0.000 1.154 148 Y CA 1.183 59.212 58.100 -0.120 0.000 1.149 148 Y CB -0.400 37.962 38.460 -0.165 0.000 0.976 148 Y HN -0.130 nan 8.280 nan 0.000 0.505 149 L N 0.367 121.368 121.223 -0.369 0.000 2.046 149 L HA -0.149 4.191 4.340 0.000 0.000 0.208 149 L C 2.719 179.409 176.870 -0.301 0.000 1.077 149 L CA 1.964 56.553 54.840 -0.419 0.000 0.747 149 L CB -1.635 40.135 42.059 -0.482 0.000 0.896 149 L HN 0.373 nan 8.230 nan 0.000 0.432 150 A N -0.610 122.077 122.820 -0.220 0.000 1.865 150 A HA -0.180 4.140 4.320 0.000 0.000 0.217 150 A C 1.705 179.197 177.584 -0.152 0.000 1.191 150 A CA 1.663 53.611 52.037 -0.150 0.000 0.623 150 A CB -0.631 18.310 19.000 -0.098 0.000 0.826 150 A HN 0.525 nan 8.150 nan 0.000 0.444 151 N N -0.443 118.155 118.700 -0.169 0.000 2.307 151 N HA 0.260 5.000 4.740 0.000 0.000 0.278 151 N C 0.293 175.654 175.510 -0.248 0.000 1.313 151 N CA 1.037 53.991 53.050 -0.159 0.000 0.938 151 N CB -0.399 38.014 38.487 -0.124 0.000 1.057 151 N HN 0.578 nan 8.380 nan 0.000 0.479 152 S N -0.601 114.936 115.700 -0.270 0.000 3.030 152 S HA -0.159 4.311 4.470 0.000 0.000 0.855 152 S C -0.379 174.105 174.600 -0.194 0.000 0.973 152 S CA 0.042 58.049 58.200 -0.322 0.000 1.342 152 S CB -1.045 61.807 63.200 -0.581 0.000 0.961 152 S HN 0.420 nan 8.310 nan 0.000 0.275 153 E N 2.735 122.854 120.200 -0.135 0.000 2.421 153 E HA 0.426 4.777 4.350 0.000 0.000 0.253 153 E C 0.980 177.531 176.600 -0.082 0.000 1.277 153 E CA 0.029 56.376 56.400 -0.088 0.000 0.968 153 E CB 0.395 30.060 29.700 -0.058 0.000 1.040 153 E HN 0.913 nan 8.360 nan 0.000 0.512 154 S N 0.146 115.811 115.700 -0.059 0.000 2.589 154 S HA -0.020 4.450 4.470 0.000 0.000 0.265 154 S C 0.922 175.500 174.600 -0.036 0.000 1.342 154 S CA -0.630 57.541 58.200 -0.049 0.000 1.005 154 S CB 0.680 63.857 63.200 -0.038 0.000 0.909 154 S HN 0.511 nan 8.310 nan 0.000 0.555 155 L N 1.022 122.227 121.223 -0.029 0.000 2.017 155 L HA 0.015 4.355 4.340 0.000 0.000 0.208 155 L C 2.316 179.179 176.870 -0.012 0.000 1.073 155 L CA 2.012 56.843 54.840 -0.016 0.000 0.745 155 L CB -1.352 40.700 42.059 -0.012 0.000 0.894 155 L HN 0.825 nan 8.230 nan 0.000 0.432 156 E N -0.906 119.285 120.200 -0.014 0.000 2.110 156 E HA -0.149 4.201 4.350 0.000 0.000 0.193 156 E C 2.068 178.661 176.600 -0.011 0.000 0.988 156 E CA 1.731 58.124 56.400 -0.012 0.000 0.804 156 E CB -0.688 29.004 29.700 -0.013 0.000 0.745 156 E HN 0.481 nan 8.360 nan 0.000 0.458 157 T N 0.288 114.833 114.554 -0.016 0.000 2.643 157 T HA -0.127 4.224 4.350 0.000 0.000 0.264 157 T C 2.038 176.731 174.700 -0.011 0.000 1.045 157 T CA 1.450 63.541 62.100 -0.015 0.000 1.155 157 T CB -0.446 68.409 68.868 -0.022 0.000 0.863 157 T HN -0.031 nan 8.240 nan 0.000 0.420 158 V N 1.872 121.779 119.914 -0.011 0.000 2.295 158 V HA -0.187 3.934 4.120 0.000 0.000 0.246 158 V C 2.925 179.021 176.094 0.002 0.000 1.049 158 V CA 1.762 64.061 62.300 -0.003 0.000 1.024 158 V CB -1.305 30.519 31.823 0.002 0.000 0.648 158 V HN 0.546 nan 8.190 nan 0.000 0.447 159 A N -0.156 122.665 122.820 0.001 0.000 1.908 159 A HA -0.282 4.039 4.320 0.000 0.000 0.218 159 A C 2.169 179.753 177.584 0.000 0.000 1.181 159 A CA 2.102 54.140 52.037 0.002 0.000 0.627 159 A CB -0.575 18.426 19.000 0.001 0.000 0.818 159 A HN 0.543 nan 8.150 nan 0.000 0.445 160 E N 0.102 120.300 120.200 -0.003 0.000 2.267 160 E HA -0.131 4.219 4.350 0.000 0.000 0.197 160 E C 1.983 178.582 176.600 -0.002 0.000 0.998 160 E CA 1.107 57.505 56.400 -0.003 0.000 0.830 160 E CB -0.182 29.515 29.700 -0.005 0.000 0.751 160 E HN 0.618 nan 8.360 nan 0.000 0.491 161 R N -0.629 119.871 120.500 -0.000 0.000 2.297 161 R HA 0.087 4.428 4.340 0.000 0.000 0.197 161 R C 0.476 176.778 176.300 0.003 0.000 0.943 161 R CA -0.058 56.043 56.100 0.001 0.000 1.038 161 R CB 0.023 30.323 30.300 0.001 0.000 0.957 161 R HN 0.209 nan 8.270 nan 0.000 0.484 162 M N 0.000 119.602 119.600 0.004 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.303 55.300 0.005 0.000 0.988 162 M CB 0.000 32.603 32.600 0.004 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411