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 1e98_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARRGALIVLE GVDRAGKSTQ SRKLVEALCA AGHRAELLRF PERSTEIGKL DATA SEQUENCE LSSYLQKKSD VEDHSVHLLF SANRWEQVPL IKEKLSQGVT LVVDRYAFSG DATA SEQUENCE VAFTGAKENF SLDWCKQPDV GLPKPDLVLF LQLQLADAAK RGAFGHERYE DATA SEQUENCE NGAFQERALR CFHQLMKDTT LNWKMVDASK RIEAVHEEIR VLSEDAIRTA DATA SEQUENCE TEKPLGELWK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.040 52.037 0.005 0.000 0.836 3 A CB 0.000 19.003 19.000 0.005 0.000 0.831 4 R N 2.418 122.922 120.500 0.007 0.000 2.351 4 R HA 0.545 4.885 4.340 -0.001 0.000 0.318 4 R C 0.577 176.881 176.300 0.007 0.000 1.055 4 R CA 0.554 56.658 56.100 0.008 0.000 0.968 4 R CB -0.338 29.969 30.300 0.012 0.000 0.974 4 R HN 1.423 nan 8.270 nan 0.000 0.439 5 R N 1.771 122.273 120.500 0.003 0.000 2.827 5 R HA 0.388 4.728 4.340 -0.001 0.000 0.269 5 R C 0.624 176.922 176.300 -0.004 0.000 1.048 5 R CA 0.185 56.284 56.100 -0.001 0.000 1.173 5 R CB 0.607 30.903 30.300 -0.006 0.000 1.070 5 R HN 0.608 nan 8.270 nan 0.000 0.498 6 G N -0.372 108.423 108.800 -0.010 0.000 2.599 6 G HA2 0.451 4.411 3.960 -0.001 0.000 0.264 6 G HA3 0.451 4.411 3.960 -0.001 0.000 0.264 6 G C -0.827 174.051 174.900 -0.037 0.000 1.200 6 G CA -0.536 44.553 45.100 -0.018 0.000 0.896 6 G HN 0.821 nan 8.290 nan 0.000 0.536 7 A N -0.393 122.394 122.820 -0.055 0.000 2.303 7 A HA 0.608 4.927 4.320 -0.001 0.000 0.317 7 A C -0.628 176.902 177.584 -0.090 0.000 1.149 7 A CA -0.523 51.470 52.037 -0.073 0.000 0.822 7 A CB 1.351 20.299 19.000 -0.087 0.000 1.131 7 A HN 0.868 nan 8.150 nan 0.000 0.493 8 L N 3.259 124.417 121.223 -0.108 0.000 2.264 8 L HA 0.569 4.908 4.340 -0.001 0.000 0.287 8 L C -0.877 175.894 176.870 -0.166 0.000 1.039 8 L CA -0.015 54.737 54.840 -0.145 0.000 0.829 8 L CB 0.041 41.995 42.059 -0.174 0.000 1.211 8 L HN 0.533 nan 8.230 nan 0.000 0.427 9 I N 5.705 126.182 120.570 -0.155 0.000 2.378 9 I HA 0.410 4.580 4.170 -0.001 0.000 0.291 9 I C -0.651 175.379 176.117 -0.146 0.000 0.992 9 I CA -0.836 60.378 61.300 -0.143 0.000 1.154 9 I CB 1.903 39.836 38.000 -0.112 0.000 1.315 9 I HN 0.215 nan 8.210 nan 0.000 0.448 10 V N 7.259 127.084 119.914 -0.148 0.000 2.483 10 V HA 0.403 4.522 4.120 -0.001 0.000 0.295 10 V C -0.258 175.813 176.094 -0.038 0.000 1.035 10 V CA -0.646 61.601 62.300 -0.089 0.000 0.896 10 V CB 2.013 33.802 31.823 -0.056 0.000 0.986 10 V HN 0.386 nan 8.190 nan 0.000 0.447 11 L N 5.184 126.414 121.223 0.012 0.000 2.287 11 L HA 0.599 4.939 4.340 -0.001 0.000 0.287 11 L C 0.187 177.099 176.870 0.070 0.000 1.022 11 L CA 0.240 55.089 54.840 0.014 0.000 0.814 11 L CB 1.189 43.244 42.059 -0.006 0.000 1.217 11 L HN 0.561 nan 8.230 nan 0.000 0.420 12 E N 1.529 121.759 120.200 0.050 0.000 2.339 12 E HA 0.920 5.270 4.350 -0.001 0.000 0.262 12 E C -0.377 176.017 176.600 -0.344 0.000 0.934 12 E CA -0.764 55.668 56.400 0.053 0.000 0.802 12 E CB 2.492 32.383 29.700 0.317 0.000 1.275 12 E HN 0.617 nan 8.360 nan 0.000 0.427 13 G N -0.667 107.762 108.800 -0.618 0.000 2.328 13 G HA2 0.288 4.247 3.960 -0.001 0.000 0.299 13 G HA3 0.288 4.247 3.960 -0.001 0.000 0.299 13 G C -0.459 174.116 174.900 -0.542 0.000 1.435 13 G CA -0.295 44.172 45.100 -1.055 0.000 0.865 13 G HN 0.424 nan 8.290 nan 0.000 0.601 14 V N -1.263 118.381 119.914 -0.450 0.000 3.546 14 V HA 0.635 4.755 4.120 -0.001 0.000 0.296 14 V C 0.672 176.776 176.094 0.016 0.000 1.082 14 V CA 0.284 62.543 62.300 -0.068 0.000 1.086 14 V CB 1.197 33.033 31.823 0.021 0.000 1.174 14 V HN 0.891 nan 8.190 nan 0.000 0.464 15 D N 0.412 120.894 120.400 0.137 0.000 2.417 15 D HA 0.238 4.877 4.640 -0.001 0.000 0.250 15 D C 0.912 177.239 176.300 0.045 0.000 1.166 15 D CA 0.801 54.895 54.000 0.157 0.000 0.881 15 D CB 0.004 40.986 40.800 0.303 0.000 1.164 15 D HN 0.734 nan 8.370 nan 0.000 0.467 16 R N 1.760 122.274 120.500 0.023 0.000 3.963 16 R HA -0.237 4.103 4.340 -0.001 0.000 0.394 16 R C 1.066 177.344 176.300 -0.036 0.000 1.131 16 R CA 0.749 56.837 56.100 -0.020 0.000 1.059 16 R CB -1.927 28.335 30.300 -0.062 0.000 1.614 16 R HN 0.441 nan 8.270 nan 0.000 0.546 17 A N 0.312 123.105 122.820 -0.046 0.000 2.119 17 A HA 0.325 4.645 4.320 -0.001 0.000 0.217 17 A C 1.625 179.169 177.584 -0.066 0.000 1.153 17 A CA 1.629 53.621 52.037 -0.075 0.000 0.692 17 A CB 0.129 19.046 19.000 -0.139 0.000 0.799 17 A HN 0.994 nan 8.150 nan 0.000 0.458 18 G N -0.990 107.780 108.800 -0.050 0.000 2.145 18 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.145 18 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.145 18 G C 0.682 175.560 174.900 -0.037 0.000 1.017 18 G CA 0.430 45.507 45.100 -0.038 0.000 0.682 18 G HN 0.435 nan 8.290 nan 0.000 0.504 19 K N 0.502 120.878 120.400 -0.040 0.000 2.009 19 K HA -0.075 4.245 4.320 -0.001 0.000 0.210 19 K C 2.609 179.201 176.600 -0.013 0.000 1.049 19 K CA 1.871 58.141 56.287 -0.029 0.000 0.929 19 K CB -0.242 32.249 32.500 -0.015 0.000 0.714 19 K HN 0.317 nan 8.250 nan 0.000 0.440 20 S N 0.409 116.104 115.700 -0.009 0.000 2.355 20 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 20 S C 2.103 176.693 174.600 -0.018 0.000 1.031 20 S CA 1.614 59.808 58.200 -0.010 0.000 0.993 20 S CB -0.340 62.856 63.200 -0.007 0.000 0.859 20 S HN 0.331 nan 8.310 nan 0.000 0.453 21 T N 2.473 117.016 114.554 -0.020 0.000 2.684 21 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 21 T C 1.961 176.644 174.700 -0.028 0.000 1.036 21 T CA 1.133 63.217 62.100 -0.028 0.000 1.148 21 T CB -0.328 68.523 68.868 -0.027 0.000 0.863 21 T HN 0.261 nan 8.240 nan 0.000 0.436 22 Q N 1.042 120.836 119.800 -0.011 0.000 2.124 22 Q HA -0.001 4.339 4.340 -0.001 0.000 0.202 22 Q C 2.714 178.726 176.000 0.020 0.000 0.977 22 Q CA 1.141 56.955 55.803 0.019 0.000 0.850 22 Q CB -0.668 28.085 28.738 0.025 0.000 0.901 22 Q HN 0.500 nan 8.270 nan 0.000 0.429 23 S N 0.943 116.643 115.700 -0.001 0.000 2.368 23 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 23 S C 1.913 176.505 174.600 -0.013 0.000 1.030 23 S CA 1.016 59.213 58.200 -0.006 0.000 0.999 23 S CB -0.155 63.037 63.200 -0.013 0.000 0.844 23 S HN 0.361 nan 8.310 nan 0.000 0.459 24 R N 1.238 121.722 120.500 -0.025 0.000 2.092 24 R HA 0.043 4.383 4.340 -0.001 0.000 0.231 24 R C 2.316 178.586 176.300 -0.050 0.000 1.119 24 R CA 1.026 57.104 56.100 -0.036 0.000 0.970 24 R CB -0.181 30.093 30.300 -0.042 0.000 0.864 24 R HN 0.373 nan 8.270 nan 0.000 0.440 25 K N 0.461 120.815 120.400 -0.076 0.000 2.097 25 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 25 K C 2.042 178.618 176.600 -0.040 0.000 1.050 25 K CA 0.837 57.014 56.287 -0.183 0.000 0.938 25 K CB -0.173 32.083 32.500 -0.406 0.000 0.718 25 K HN 0.024 nan 8.250 nan 0.000 0.442 26 L N 1.106 122.386 121.223 0.094 0.000 2.017 26 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 26 L C 1.991 178.908 176.870 0.078 0.000 1.073 26 L CA 1.495 56.434 54.840 0.165 0.000 0.745 26 L CB -0.340 41.768 42.059 0.081 0.000 0.894 26 L HN -0.120 nan 8.230 nan 0.000 0.432 27 V N 0.084 120.012 119.914 0.024 0.000 2.332 27 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 27 V C 2.613 178.719 176.094 0.020 0.000 1.055 27 V CA 2.046 64.351 62.300 0.008 0.000 1.038 27 V CB -0.797 31.019 31.823 -0.011 0.000 0.651 27 V HN 0.648 nan 8.190 nan 0.000 0.450 28 E N 0.457 120.662 120.200 0.009 0.000 2.058 28 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 28 E C 2.198 178.820 176.600 0.035 0.000 0.997 28 E CA 1.593 57.996 56.400 0.004 0.000 0.801 28 E CB -0.221 29.459 29.700 -0.033 0.000 0.746 28 E HN 0.562 nan 8.360 nan 0.000 0.450 29 A N 0.918 123.782 122.820 0.073 0.000 1.929 29 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 29 A C 2.215 179.872 177.584 0.121 0.000 1.176 29 A CA 0.810 52.922 52.037 0.126 0.000 0.628 29 A CB -0.466 18.696 19.000 0.271 0.000 0.816 29 A HN 0.298 nan 8.150 nan 0.000 0.444 30 L N -0.853 120.436 121.223 0.110 0.000 2.027 30 L HA -0.226 4.113 4.340 -0.001 0.000 0.206 30 L C 2.699 179.675 176.870 0.177 0.000 1.074 30 L CA 1.255 56.187 54.840 0.153 0.000 0.745 30 L CB -0.761 41.312 42.059 0.022 0.000 0.898 30 L HN 0.464 nan 8.230 nan 0.000 0.433 31 C N -0.040 119.318 119.300 0.097 0.000 2.429 31 C HA -0.143 4.316 4.460 -0.001 0.000 0.277 31 C C 3.094 178.113 174.990 0.049 0.000 1.262 31 C CA 0.739 59.798 59.018 0.068 0.000 1.733 31 C CB -1.079 26.683 27.740 0.037 0.000 2.010 31 C HN 0.609 nan 8.230 nan 0.000 0.483 32 A N -0.057 122.793 122.820 0.049 0.000 2.067 32 A HA 0.242 4.562 4.320 -0.001 0.000 0.219 32 A C 1.983 179.583 177.584 0.027 0.000 1.158 32 A CA 1.648 53.705 52.037 0.032 0.000 0.661 32 A CB -0.414 18.606 19.000 0.033 0.000 0.801 32 A HN 0.611 nan 8.150 nan 0.000 0.452 33 A N -1.736 121.113 122.820 0.048 0.000 2.507 33 A HA 0.470 4.789 4.320 -0.001 0.000 0.270 33 A C 1.518 179.043 177.584 -0.099 0.000 1.318 33 A CA 0.863 52.904 52.037 0.008 0.000 0.924 33 A CB -0.947 18.094 19.000 0.069 0.000 1.061 33 A HN 1.752 nan 8.150 nan 0.000 0.516 34 G N -0.683 108.078 108.800 -0.065 0.000 2.159 34 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.256 34 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.256 34 G C 0.195 175.019 174.900 -0.128 0.000 0.977 34 G CA 0.326 45.365 45.100 -0.102 0.000 0.652 34 G HN 0.682 nan 8.290 nan 0.000 0.531 35 H N 0.035 119.102 119.070 -0.004 0.000 2.603 35 H HA 0.408 4.964 4.556 -0.000 0.000 0.370 35 H C 0.781 176.105 175.328 -0.007 0.000 1.225 35 H CA 0.021 56.066 56.048 -0.006 0.000 1.410 35 H CB 0.579 30.336 29.762 -0.007 0.000 1.495 35 H HN 0.210 nan 8.280 nan 0.000 0.602 36 R N 0.735 121.312 120.500 0.129 0.000 2.204 36 R HA 0.547 4.887 4.340 -0.001 0.000 0.341 36 R C -0.772 175.558 176.300 0.050 0.000 1.035 36 R CA -0.393 55.746 56.100 0.064 0.000 0.887 36 R CB 0.893 31.216 30.300 0.038 0.000 1.114 36 R HN 0.590 nan 8.270 nan 0.000 0.473 37 A N 3.049 125.889 122.820 0.033 0.000 2.515 37 A HA 0.575 4.895 4.320 -0.001 0.000 0.298 37 A C -1.084 176.497 177.584 -0.005 0.000 1.059 37 A CA -0.760 51.279 52.037 0.003 0.000 0.698 37 A CB 1.739 20.735 19.000 -0.007 0.000 1.289 37 A HN 0.651 nan 8.150 nan 0.000 0.404 38 E N 0.073 120.261 120.200 -0.020 0.000 2.383 38 E HA 0.480 4.829 4.350 -0.001 0.000 0.275 38 E C -1.754 174.823 176.600 -0.039 0.000 0.918 38 E CA -0.897 55.487 56.400 -0.026 0.000 0.764 38 E CB 2.654 32.339 29.700 -0.025 0.000 1.252 38 E HN 0.510 nan 8.360 nan 0.000 0.449 39 L N 2.876 124.073 121.223 -0.044 0.000 2.289 39 L HA 0.507 4.846 4.340 -0.001 0.000 0.285 39 L C -1.522 175.299 176.870 -0.083 0.000 1.049 39 L CA -0.068 54.738 54.840 -0.056 0.000 0.804 39 L CB 0.572 42.601 42.059 -0.049 0.000 1.195 39 L HN 0.461 nan 8.230 nan 0.000 0.428 40 L N 4.768 125.926 121.223 -0.108 0.000 2.283 40 L HA 0.774 5.114 4.340 -0.001 0.000 0.259 40 L C -0.754 175.980 176.870 -0.228 0.000 1.027 40 L CA -1.129 53.594 54.840 -0.195 0.000 0.828 40 L CB 1.981 43.907 42.059 -0.221 0.000 1.380 40 L HN 0.647 nan 8.230 nan 0.000 0.425 41 R N 0.545 120.807 120.500 -0.397 0.000 2.739 41 R HA 0.621 4.961 4.340 -0.001 0.000 0.271 41 R C -2.162 173.790 176.300 -0.580 0.000 1.010 41 R CA -0.771 55.152 56.100 -0.296 0.000 0.897 41 R CB 1.051 31.273 30.300 -0.130 0.000 1.236 41 R HN 0.325 nan 8.270 nan 0.000 0.466 42 F N 1.229 121.232 119.950 0.088 0.000 2.565 42 F HA 0.578 5.105 4.527 -0.000 0.000 0.313 42 F C -1.956 173.920 175.800 0.127 0.000 1.091 42 F CA -2.004 56.062 58.000 0.111 0.000 0.915 42 F CB 2.420 41.492 39.000 0.120 0.000 1.208 42 F HN 0.391 nan 8.300 nan 0.000 0.453 43 P HA 0.049 nan 4.420 nan 0.000 0.272 43 P C -0.827 176.564 177.300 0.150 0.000 1.223 43 P CA -0.191 63.135 63.100 0.377 0.000 0.784 43 P CB 1.201 33.105 31.700 0.340 0.000 0.923 44 E N 2.117 122.391 120.200 0.123 0.000 1.993 44 E HA 0.118 4.467 4.350 -0.001 0.000 0.271 44 E C 0.592 177.205 176.600 0.021 0.000 1.008 44 E CA -0.215 56.166 56.400 -0.032 0.000 0.814 44 E CB 0.005 29.648 29.700 -0.095 0.000 1.098 44 E HN 0.197 nan 8.360 nan 0.000 0.407 45 R N 2.124 122.628 120.500 0.008 0.000 2.323 45 R HA 0.007 4.346 4.340 -0.001 0.000 0.198 45 R C 1.325 177.626 176.300 0.002 0.000 0.988 45 R CA 0.890 56.995 56.100 0.009 0.000 1.041 45 R CB 0.084 30.391 30.300 0.012 0.000 0.926 45 R HN 0.498 nan 8.270 nan 0.000 0.476 46 S N -0.341 115.357 115.700 -0.003 0.000 2.528 46 S HA -0.049 4.420 4.470 -0.001 0.000 0.219 46 S C 1.219 175.821 174.600 0.003 0.000 0.985 46 S CA 0.123 58.321 58.200 -0.003 0.000 0.914 46 S CB -0.117 63.077 63.200 -0.010 0.000 0.776 46 S HN 0.277 nan 8.310 nan 0.000 0.526 47 T N -0.029 114.531 114.554 0.010 0.000 2.788 47 T HA 0.386 4.735 4.350 -0.001 0.000 0.280 47 T C 0.840 175.545 174.700 0.008 0.000 0.984 47 T CA -0.534 61.575 62.100 0.015 0.000 0.972 47 T CB 0.671 69.558 68.868 0.030 0.000 1.039 47 T HN 0.234 nan 8.240 nan 0.000 0.530 48 E N 0.020 120.225 120.200 0.008 0.000 2.070 48 E HA -0.119 4.231 4.350 -0.001 0.000 0.197 48 E C 2.032 178.628 176.600 -0.007 0.000 1.004 48 E CA 1.387 57.788 56.400 0.001 0.000 0.805 48 E CB -0.429 29.273 29.700 0.004 0.000 0.744 48 E HN 0.613 nan 8.360 nan 0.000 0.451 49 I N 0.981 121.548 120.570 -0.006 0.000 2.179 49 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 49 I C 2.610 178.698 176.117 -0.048 0.000 1.088 49 I CA 1.262 62.545 61.300 -0.028 0.000 1.357 49 I CB -0.631 37.361 38.000 -0.013 0.000 1.051 49 I HN 0.187 nan 8.210 nan 0.000 0.409 50 G N 0.805 109.594 108.800 -0.019 0.000 2.469 50 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.220 50 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.220 50 G C 1.723 176.607 174.900 -0.028 0.000 1.136 50 G CA 0.881 45.969 45.100 -0.019 0.000 0.759 50 G HN 0.347 nan 8.290 nan 0.000 0.562 51 K N -0.255 120.134 120.400 -0.019 0.000 2.155 51 K HA 0.168 4.488 4.320 -0.001 0.000 0.203 51 K C 2.459 179.048 176.600 -0.019 0.000 1.052 51 K CA 0.402 56.682 56.287 -0.012 0.000 0.948 51 K CB -0.186 32.310 32.500 -0.006 0.000 0.728 51 K HN 0.277 nan 8.250 nan 0.000 0.448 52 L N 0.731 121.932 121.223 -0.037 0.000 2.046 52 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 52 L C 2.260 179.093 176.870 -0.061 0.000 1.077 52 L CA 1.168 55.982 54.840 -0.044 0.000 0.747 52 L CB -0.476 41.544 42.059 -0.065 0.000 0.896 52 L HN 0.183 nan 8.230 nan 0.000 0.432 53 L N -1.100 120.044 121.223 -0.133 0.000 2.056 53 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 53 L C 2.850 179.704 176.870 -0.026 0.000 1.078 53 L CA 1.154 55.868 54.840 -0.209 0.000 0.749 53 L CB -0.497 41.313 42.059 -0.415 0.000 0.901 53 L HN 0.239 nan 8.230 nan 0.000 0.433 54 S N -0.769 114.924 115.700 -0.012 0.000 2.368 54 S HA -0.221 4.249 4.470 -0.001 0.000 0.225 54 S C 2.311 176.925 174.600 0.024 0.000 1.030 54 S CA 1.775 59.985 58.200 0.018 0.000 0.999 54 S CB -0.164 63.044 63.200 0.013 0.000 0.844 54 S HN 0.451 nan 8.310 nan 0.000 0.459 55 S N -0.545 115.171 115.700 0.027 0.000 2.382 55 S HA -0.158 4.312 4.470 -0.001 0.000 0.228 55 S C 1.722 176.351 174.600 0.048 0.000 1.027 55 S CA 1.446 59.664 58.200 0.031 0.000 0.991 55 S CB -0.757 62.460 63.200 0.028 0.000 0.823 55 S HN 0.737 nan 8.310 nan 0.000 0.469 56 Y N 1.947 122.209 120.300 -0.064 0.000 2.114 56 Y HA -0.044 4.506 4.550 -0.001 0.000 0.284 56 Y C 1.929 177.769 175.900 -0.101 0.000 1.143 56 Y CA 1.922 59.977 58.100 -0.074 0.000 1.135 56 Y CB -0.598 37.812 38.460 -0.084 0.000 0.980 56 Y HN 0.264 nan 8.280 nan 0.000 0.499 57 L N 0.046 121.186 121.223 -0.138 0.000 2.131 57 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 57 L C 2.123 178.845 176.870 -0.245 0.000 1.092 57 L CA 1.553 56.228 54.840 -0.275 0.000 0.759 57 L CB -0.524 41.495 42.059 -0.066 0.000 0.903 57 L HN 0.312 nan 8.230 nan 0.000 0.435 58 Q N -0.182 119.545 119.800 -0.121 0.000 2.403 58 Q HA -0.040 4.299 4.340 -0.001 0.000 0.203 58 Q C 0.209 176.179 176.000 -0.049 0.000 0.932 58 Q CA -0.039 55.742 55.803 -0.036 0.000 0.945 58 Q CB 0.309 29.066 28.738 0.032 0.000 1.045 58 Q HN 0.189 nan 8.270 nan 0.000 0.511 59 K N -0.641 119.669 120.400 -0.150 0.000 3.281 59 K HA -0.225 4.095 4.320 -0.001 0.000 0.295 59 K C 0.296 176.861 176.600 -0.058 0.000 1.233 59 K CA 0.827 57.034 56.287 -0.134 0.000 0.866 59 K CB -0.822 31.621 32.500 -0.095 0.000 1.265 59 K HN 0.151 nan 8.250 nan 0.000 0.482 60 K N 0.082 120.463 120.400 -0.031 0.000 2.426 60 K HA 0.052 4.371 4.320 -0.001 0.000 0.193 60 K C 0.305 176.910 176.600 0.009 0.000 1.028 60 K CA 0.840 57.123 56.287 -0.006 0.000 1.047 60 K CB 0.453 32.955 32.500 0.002 0.000 0.821 60 K HN 0.397 nan 8.250 nan 0.000 0.513 61 S N -0.190 115.522 115.700 0.021 0.000 2.547 61 S HA 0.338 4.807 4.470 -0.001 0.000 0.270 61 S C -1.754 172.911 174.600 0.108 0.000 1.150 61 S CA -1.203 57.032 58.200 0.058 0.000 0.850 61 S CB 2.219 65.459 63.200 0.067 0.000 1.118 61 S HN -0.111 nan 8.310 nan 0.000 0.461 62 D N 0.776 121.253 120.400 0.129 0.000 2.248 62 D HA 0.683 5.323 4.640 -0.001 0.000 0.246 62 D C -0.908 175.513 176.300 0.203 0.000 1.027 62 D CA -0.296 53.821 54.000 0.196 0.000 0.853 62 D CB 2.127 42.997 40.800 0.117 0.000 1.243 62 D HN 0.446 nan 8.370 nan 0.000 0.462 63 V N 1.411 121.473 119.914 0.246 0.000 2.760 63 V HA 0.119 4.239 4.120 -0.001 0.000 0.309 63 V C 0.270 176.398 176.094 0.056 0.000 1.077 63 V CA -0.960 61.369 62.300 0.048 0.000 0.910 63 V CB 2.376 34.095 31.823 -0.173 0.000 1.008 63 V HN 0.441 nan 8.190 nan 0.000 0.424 64 E N 2.428 122.673 120.200 0.075 0.000 2.481 64 E HA -0.063 4.287 4.350 -0.001 0.000 0.263 64 E C 0.377 177.060 176.600 0.139 0.000 0.992 64 E CA 0.171 56.649 56.400 0.130 0.000 0.938 64 E CB 0.927 30.712 29.700 0.142 0.000 0.933 64 E HN 0.668 nan 8.360 nan 0.000 0.453 65 D N 3.371 123.884 120.400 0.188 0.000 2.149 65 D HA -0.175 4.465 4.640 -0.001 0.000 0.198 65 D C 1.513 177.906 176.300 0.155 0.000 0.990 65 D CA 1.443 55.523 54.000 0.134 0.000 0.839 65 D CB -0.111 40.765 40.800 0.127 0.000 0.948 65 D HN 0.563 nan 8.370 nan 0.000 0.460 66 H N -0.029 119.250 119.070 0.347 0.000 2.363 66 H HA -0.008 4.548 4.556 -0.001 0.000 0.301 66 H C 2.258 177.830 175.328 0.406 0.000 1.074 66 H CA 1.357 57.675 56.048 0.448 0.000 1.354 66 H CB -0.323 29.602 29.762 0.272 0.000 1.397 66 H HN -0.037 nan 8.280 nan 0.000 0.516 67 S N -0.070 115.847 115.700 0.363 0.000 2.359 67 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 67 S C 2.389 177.070 174.600 0.135 0.000 1.039 67 S CA 1.384 59.712 58.200 0.213 0.000 1.042 67 S CB -0.707 62.566 63.200 0.123 0.000 0.915 67 S HN 0.265 nan 8.310 nan 0.000 0.439 68 V N 1.228 121.175 119.914 0.055 0.000 2.343 68 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 68 V C 2.305 178.501 176.094 0.171 0.000 1.051 68 V CA 2.739 64.992 62.300 -0.078 0.000 1.036 68 V CB -0.821 30.743 31.823 -0.433 0.000 0.654 68 V HN 0.772 nan 8.190 nan 0.000 0.451 69 H N -0.164 119.036 119.070 0.216 0.000 2.319 69 H HA -0.158 4.397 4.556 -0.000 0.000 0.299 69 H C 2.005 177.483 175.328 0.250 0.000 1.092 69 H CA 2.538 58.760 56.048 0.289 0.000 1.302 69 H CB -0.282 29.676 29.762 0.328 0.000 1.373 69 H HN 0.414 nan 8.280 nan 0.000 0.497 70 L N -0.351 121.009 121.223 0.228 0.000 2.083 70 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 70 L C 2.524 179.419 176.870 0.041 0.000 1.083 70 L CA 0.861 55.764 54.840 0.106 0.000 0.752 70 L CB -0.426 41.742 42.059 0.182 0.000 0.899 70 L HN 0.312 nan 8.230 nan 0.000 0.433 71 L N -1.417 119.816 121.223 0.017 0.000 2.046 71 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 71 L C 2.579 179.407 176.870 -0.069 0.000 1.077 71 L CA 1.269 56.073 54.840 -0.059 0.000 0.747 71 L CB -0.536 41.430 42.059 -0.156 0.000 0.896 71 L HN 0.092 nan 8.230 nan 0.000 0.432 72 F N -0.134 119.773 119.950 -0.071 0.000 2.126 72 F HA -0.288 4.239 4.527 -0.001 0.000 0.299 72 F C 3.019 178.728 175.800 -0.151 0.000 1.096 72 F CA 1.892 59.840 58.000 -0.086 0.000 1.255 72 F CB -0.695 38.239 39.000 -0.110 0.000 0.997 72 F HN 0.039 nan 8.300 nan 0.000 0.479 73 S N -0.320 115.376 115.700 -0.007 0.000 2.355 73 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 73 S C 2.344 176.984 174.600 0.066 0.000 1.031 73 S CA 1.050 59.208 58.200 -0.069 0.000 0.993 73 S CB -0.631 62.538 63.200 -0.051 0.000 0.859 73 S HN 0.290 nan 8.310 nan 0.000 0.453 74 A N 2.185 125.074 122.820 0.116 0.000 1.948 74 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 74 A C 2.087 179.749 177.584 0.130 0.000 1.177 74 A CA 1.880 54.014 52.037 0.162 0.000 0.636 74 A CB -1.234 17.812 19.000 0.077 0.000 0.815 74 A HN 0.794 nan 8.150 nan 0.000 0.449 75 N N -0.657 118.086 118.700 0.072 0.000 2.289 75 N HA -0.164 4.576 4.740 -0.001 0.000 0.184 75 N C 1.914 177.497 175.510 0.123 0.000 1.016 75 N CA 1.109 54.226 53.050 0.111 0.000 0.872 75 N CB -0.065 38.497 38.487 0.125 0.000 0.973 75 N HN 0.568 nan 8.380 nan 0.000 0.433 76 R N -0.722 119.690 120.500 -0.147 0.000 2.062 76 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 76 R C 1.997 178.156 176.300 -0.234 0.000 1.125 76 R CA 1.292 57.097 56.100 -0.490 0.000 0.966 76 R CB -0.352 29.350 30.300 -0.997 0.000 0.861 76 R HN 0.288 nan 8.270 nan 0.000 0.433 77 W N 2.214 123.446 121.300 -0.113 0.000 2.342 77 W HA -0.198 4.462 4.660 -0.001 0.000 0.297 77 W C 2.145 178.663 176.519 -0.001 0.000 1.213 77 W CA 1.428 58.737 57.345 -0.060 0.000 1.251 77 W CB -0.079 29.343 29.460 -0.065 0.000 1.136 77 W HN 0.294 nan 8.180 nan 0.000 0.526 78 E N -0.393 119.945 120.200 0.231 0.000 2.409 78 E HA -0.209 4.141 4.350 -0.001 0.000 0.198 78 E C 1.514 178.206 176.600 0.153 0.000 1.024 78 E CA 0.916 57.417 56.400 0.168 0.000 0.861 78 E CB -0.314 29.463 29.700 0.129 0.000 0.788 78 E HN 0.265 nan 8.360 nan 0.000 0.521 79 Q N 0.399 120.304 119.800 0.175 0.000 2.282 79 Q HA 0.127 4.467 4.340 -0.001 0.000 0.206 79 Q C 2.069 178.150 176.000 0.134 0.000 0.878 79 Q CA 0.100 56.008 55.803 0.175 0.000 0.944 79 Q CB 0.864 29.791 28.738 0.316 0.000 1.100 79 Q HN 0.223 nan 8.270 nan 0.000 0.509 80 V N 1.820 121.800 119.914 0.110 0.000 2.343 80 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 80 V C -0.742 175.403 176.094 0.085 0.000 1.051 80 V CA 1.934 64.279 62.300 0.077 0.000 1.036 80 V CB -1.415 30.462 31.823 0.091 0.000 0.654 80 V HN 0.217 nan 8.190 nan 0.000 0.451 81 P HA -0.179 nan 4.420 nan 0.000 0.215 81 P C 1.924 179.257 177.300 0.055 0.000 1.157 81 P CA 1.328 64.471 63.100 0.073 0.000 0.874 81 P CB -0.112 31.631 31.700 0.071 0.000 0.790 82 L N -0.899 120.358 121.223 0.056 0.000 2.046 82 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 82 L C 2.243 179.134 176.870 0.035 0.000 1.077 82 L CA 1.704 56.569 54.840 0.042 0.000 0.747 82 L CB -1.203 40.882 42.059 0.043 0.000 0.896 82 L HN -0.138 nan 8.230 nan 0.000 0.432 83 I N -0.498 120.100 120.570 0.046 0.000 2.163 83 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 83 I C 2.438 178.563 176.117 0.014 0.000 1.085 83 I CA 1.607 62.926 61.300 0.031 0.000 1.347 83 I CB -0.332 37.697 38.000 0.047 0.000 1.044 83 I HN 0.278 nan 8.210 nan 0.000 0.408 84 K N 0.198 120.611 120.400 0.023 0.000 2.097 84 K HA -0.216 4.103 4.320 -0.001 0.000 0.205 84 K C 2.054 178.663 176.600 0.015 0.000 1.050 84 K CA 1.287 57.584 56.287 0.017 0.000 0.938 84 K CB -0.155 32.362 32.500 0.028 0.000 0.718 84 K HN 0.338 nan 8.250 nan 0.000 0.442 85 E N 1.242 121.454 120.200 0.019 0.000 2.072 85 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 85 E C 1.748 178.354 176.600 0.009 0.000 0.985 85 E CA 1.058 57.467 56.400 0.015 0.000 0.801 85 E CB 0.289 30.000 29.700 0.018 0.000 0.750 85 E HN 0.051 nan 8.360 nan 0.000 0.452 86 K N 0.512 120.916 120.400 0.007 0.000 2.026 86 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 86 K C 2.354 178.952 176.600 -0.003 0.000 1.048 86 K CA 0.898 57.185 56.287 0.001 0.000 0.929 86 K CB -0.447 32.051 32.500 -0.003 0.000 0.713 86 K HN 0.273 nan 8.250 nan 0.000 0.439 87 L N 1.504 122.722 121.223 -0.008 0.000 2.042 87 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 87 L C 2.629 179.496 176.870 -0.006 0.000 1.076 87 L CA 1.719 56.551 54.840 -0.013 0.000 0.749 87 L CB -0.796 41.250 42.059 -0.022 0.000 0.893 87 L HN 0.230 nan 8.230 nan 0.000 0.432 88 S N -0.807 114.892 115.700 -0.000 0.000 2.442 88 S HA -0.224 4.246 4.470 -0.001 0.000 0.236 88 S C 1.719 176.321 174.600 0.004 0.000 1.007 88 S CA 0.844 59.046 58.200 0.003 0.000 0.965 88 S CB -0.353 62.851 63.200 0.006 0.000 0.773 88 S HN 0.519 nan 8.310 nan 0.000 0.504 89 Q N 0.607 120.409 119.800 0.004 0.000 2.415 89 Q HA 0.312 4.652 4.340 -0.001 0.000 0.206 89 Q C 1.215 177.219 176.000 0.006 0.000 0.946 89 Q CA 0.256 56.062 55.803 0.005 0.000 0.951 89 Q CB -0.000 28.741 28.738 0.005 0.000 1.026 89 Q HN 0.810 nan 8.270 nan 0.000 0.510 90 G N 0.180 108.984 108.800 0.006 0.000 2.157 90 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.248 90 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.248 90 G C 0.038 174.946 174.900 0.013 0.000 0.979 90 G CA -0.097 45.010 45.100 0.011 0.000 0.650 90 G HN 0.218 nan 8.290 nan 0.000 0.529 91 V N 1.905 121.821 119.914 0.005 0.000 2.406 91 V HA 0.489 4.609 4.120 -0.001 0.000 0.272 91 V C 0.995 177.081 176.094 -0.013 0.000 1.043 91 V CA 0.069 62.370 62.300 0.002 0.000 0.915 91 V CB 1.331 33.153 31.823 -0.002 0.000 0.988 91 V HN 0.287 nan 8.190 nan 0.000 0.466 92 T N 7.325 121.867 114.554 -0.020 0.000 2.884 92 T HA 0.469 4.819 4.350 -0.001 0.000 0.298 92 T C -0.147 174.521 174.700 -0.053 0.000 0.998 92 T CA 0.082 62.152 62.100 -0.051 0.000 1.124 92 T CB 0.164 68.981 68.868 -0.085 0.000 0.931 92 T HN 0.365 nan 8.240 nan 0.000 0.531 93 L N 3.723 124.906 121.223 -0.066 0.000 2.325 93 L HA 0.550 4.890 4.340 -0.001 0.000 0.281 93 L C -0.506 176.314 176.870 -0.084 0.000 1.004 93 L CA -1.041 53.759 54.840 -0.067 0.000 0.823 93 L CB 1.752 43.773 42.059 -0.065 0.000 1.236 93 L HN 0.313 nan 8.230 nan 0.000 0.415 94 V N 4.582 124.454 119.914 -0.071 0.000 2.347 94 V HA 0.355 4.474 4.120 -0.001 0.000 0.280 94 V C -0.044 176.014 176.094 -0.060 0.000 1.021 94 V CA -0.532 61.727 62.300 -0.067 0.000 0.847 94 V CB 1.920 33.713 31.823 -0.050 0.000 0.990 94 V HN 0.429 nan 8.190 nan 0.000 0.444 95 V N 3.816 123.696 119.914 -0.057 0.000 2.384 95 V HA 0.351 4.471 4.120 -0.001 0.000 0.287 95 V C -0.101 176.018 176.094 0.042 0.000 1.020 95 V CA -0.660 61.632 62.300 -0.014 0.000 0.850 95 V CB 1.844 33.655 31.823 -0.021 0.000 0.987 95 V HN 0.830 nan 8.190 nan 0.000 0.436 96 D N 6.322 126.747 120.400 0.042 0.000 2.435 96 D HA 0.315 4.954 4.640 -0.001 0.000 0.230 96 D C 0.338 176.733 176.300 0.157 0.000 1.215 96 D CA 0.129 54.169 54.000 0.065 0.000 0.947 96 D CB -0.215 40.596 40.800 0.018 0.000 1.048 96 D HN 0.593 nan 8.370 nan 0.000 0.512 97 R N 1.035 121.665 120.500 0.217 0.000 0.970 97 R HA -0.228 4.111 4.340 -0.001 0.000 0.431 97 R C -1.407 175.175 176.300 0.470 0.000 1.364 97 R CA 0.099 56.390 56.100 0.319 0.000 1.167 97 R CB -0.981 29.478 30.300 0.266 0.000 3.395 97 R HN 0.528 nan 8.270 nan 0.000 0.514 98 Y N 0.089 120.522 120.300 0.223 0.000 3.193 98 Y HA 0.569 5.119 4.550 -0.000 0.000 0.256 98 Y C 0.792 176.579 175.900 -0.189 0.000 2.210 98 Y CA 0.388 58.479 58.100 -0.015 0.000 0.989 98 Y CB 0.024 38.457 38.460 -0.044 0.000 1.988 98 Y HN 0.582 nan 8.280 nan 0.000 0.441 99 A N 0.259 122.572 122.820 -0.844 0.000 2.070 99 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 99 A C 1.707 179.096 177.584 -0.325 0.000 1.159 99 A CA 1.756 53.335 52.037 -0.763 0.000 0.656 99 A CB -1.245 17.062 19.000 -1.156 0.000 0.800 99 A HN 0.542 nan 8.150 nan 0.000 0.453 100 F N 0.358 120.446 119.950 0.230 0.000 2.102 100 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 100 F C 2.770 178.773 175.800 0.338 0.000 1.105 100 F CA 1.415 59.690 58.000 0.458 0.000 1.239 100 F CB -0.967 38.446 39.000 0.688 0.000 0.991 100 F HN 0.100 nan 8.300 nan 0.000 0.474 101 S N 0.242 116.276 115.700 0.557 0.000 2.368 101 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 101 S C 2.523 177.232 174.600 0.181 0.000 1.030 101 S CA 1.206 59.682 58.200 0.460 0.000 0.999 101 S CB -1.162 62.268 63.200 0.384 0.000 0.844 101 S HN 0.516 nan 8.310 nan 0.000 0.459 102 G N 1.224 110.039 108.800 0.024 0.000 2.476 102 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 102 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 102 G C 1.452 176.416 174.900 0.105 0.000 1.164 102 G CA 1.296 46.350 45.100 -0.076 0.000 0.768 102 G HN 0.442 nan 8.290 nan 0.000 0.560 103 V N 1.264 121.256 119.914 0.130 0.000 2.379 103 V HA -0.011 4.108 4.120 -0.001 0.000 0.245 103 V C 3.289 179.334 176.094 -0.082 0.000 1.044 103 V CA 1.870 64.232 62.300 0.103 0.000 1.036 103 V CB -0.657 31.226 31.823 0.100 0.000 0.664 103 V HN 0.486 nan 8.190 nan 0.000 0.453 104 A N -0.641 122.032 122.820 -0.245 0.000 1.933 104 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 104 A C 2.025 179.279 177.584 -0.551 0.000 1.175 104 A CA 1.716 53.403 52.037 -0.584 0.000 0.628 104 A CB -0.614 17.503 19.000 -1.471 0.000 0.814 104 A HN 0.469 nan 8.150 nan 0.000 0.444 105 F N 0.052 119.807 119.950 -0.325 0.000 2.149 105 F HA -0.056 4.471 4.527 -0.000 0.000 0.294 105 F C 2.740 178.361 175.800 -0.298 0.000 1.095 105 F CA 1.876 59.689 58.000 -0.312 0.000 1.276 105 F CB -0.605 38.227 39.000 -0.280 0.000 1.023 105 F HN 0.108 nan 8.300 nan 0.000 0.480 106 T N -0.928 113.581 114.554 -0.074 0.000 2.904 106 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 106 T C 2.263 176.738 174.700 -0.376 0.000 1.059 106 T CA 1.238 63.175 62.100 -0.272 0.000 1.137 106 T CB -0.812 67.902 68.868 -0.258 0.000 0.879 106 T HN 0.404 nan 8.240 nan 0.000 0.467 107 G N 0.885 109.533 108.800 -0.254 0.000 2.471 107 G HA2 0.043 4.003 3.960 -0.001 0.000 0.219 107 G HA3 0.043 4.003 3.960 -0.001 0.000 0.219 107 G C 1.601 176.354 174.900 -0.246 0.000 1.125 107 G CA 0.678 45.666 45.100 -0.187 0.000 0.775 107 G HN 0.562 nan 8.290 nan 0.000 0.548 108 A N -0.217 122.349 122.820 -0.423 0.000 2.167 108 A HA 0.266 4.585 4.320 -0.001 0.000 0.214 108 A C 1.361 178.721 177.584 -0.374 0.000 1.151 108 A CA 0.452 52.130 52.037 -0.599 0.000 0.735 108 A CB -0.000 18.207 19.000 -1.320 0.000 0.802 108 A HN 0.364 nan 8.150 nan 0.000 0.467 109 K N 1.028 121.340 120.400 -0.146 0.000 2.090 109 K HA 0.293 4.613 4.320 -0.001 0.000 0.250 109 K C -0.340 176.356 176.600 0.159 0.000 1.004 109 K CA -0.603 55.741 56.287 0.096 0.000 0.919 109 K CB 0.530 33.083 32.500 0.089 0.000 1.045 109 K HN 0.232 nan 8.250 nan 0.000 0.471 110 E N 2.142 122.446 120.200 0.175 0.000 2.392 110 E HA -0.041 4.309 4.350 -0.001 0.000 0.264 110 E C -0.303 176.357 176.600 0.099 0.000 1.024 110 E CA 0.103 56.569 56.400 0.110 0.000 0.903 110 E CB 0.231 29.972 29.700 0.067 0.000 0.963 110 E HN 0.519 nan 8.360 nan 0.000 0.432 111 N N 1.255 119.950 118.700 -0.008 0.000 2.758 111 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 111 N C -1.201 174.102 175.510 -0.345 0.000 1.076 111 N CA 0.838 53.796 53.050 -0.154 0.000 0.696 111 N CB -1.626 36.740 38.487 -0.203 0.000 0.979 111 N HN 0.340 nan 8.380 nan 0.000 0.550 112 F N 0.748 120.620 119.950 -0.131 0.000 2.513 112 F HA 0.260 4.787 4.527 -0.000 0.000 0.358 112 F C 0.792 176.546 175.800 -0.076 0.000 1.118 112 F CA -0.788 57.121 58.000 -0.151 0.000 1.037 112 F CB 1.018 39.912 39.000 -0.176 0.000 1.276 112 F HN 0.012 nan 8.300 nan 0.000 0.446 113 S N 2.644 118.394 115.700 0.084 0.000 2.579 113 S HA 0.119 4.589 4.470 -0.001 0.000 0.275 113 S C 1.154 175.816 174.600 0.103 0.000 1.345 113 S CA -0.703 57.541 58.200 0.072 0.000 1.031 113 S CB 1.093 64.330 63.200 0.061 0.000 0.892 113 S HN 0.663 nan 8.310 nan 0.000 0.529 114 L N 1.688 122.921 121.223 0.018 0.000 2.042 114 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 114 L C 2.272 179.112 176.870 -0.050 0.000 1.076 114 L CA 2.365 57.183 54.840 -0.037 0.000 0.749 114 L CB -0.951 41.054 42.059 -0.090 0.000 0.893 114 L HN 1.029 nan 8.230 nan 0.000 0.432 115 D N -1.907 118.477 120.400 -0.026 0.000 2.104 115 D HA -0.333 4.307 4.640 -0.001 0.000 0.194 115 D C 2.002 178.313 176.300 0.017 0.000 0.994 115 D CA 1.674 55.649 54.000 -0.041 0.000 0.830 115 D CB -0.345 40.448 40.800 -0.011 0.000 0.959 115 D HN 0.446 nan 8.370 nan 0.000 0.452 116 W N 0.244 121.523 121.300 -0.035 0.000 2.363 116 W HA -0.162 4.498 4.660 -0.000 0.000 0.296 116 W C 2.162 178.694 176.519 0.023 0.000 1.212 116 W CA 1.147 58.499 57.345 0.012 0.000 1.260 116 W CB -0.360 29.120 29.460 0.033 0.000 1.131 116 W HN 0.101 nan 8.180 nan 0.000 0.530 117 C N 0.486 119.900 119.300 0.190 0.000 2.432 117 C HA -0.085 4.374 4.460 -0.001 0.000 0.280 117 C C 2.468 177.485 174.990 0.045 0.000 1.353 117 C CA 1.241 60.278 59.018 0.031 0.000 1.766 117 C CB -1.152 26.588 27.740 -0.000 0.000 1.924 117 C HN 0.301 nan 8.230 nan 0.000 0.509 118 K N 0.255 120.586 120.400 -0.115 0.000 2.167 118 K HA -0.096 4.224 4.320 -0.001 0.000 0.203 118 K C 2.300 178.885 176.600 -0.026 0.000 1.052 118 K CA 0.819 56.984 56.287 -0.204 0.000 0.956 118 K CB -0.119 32.001 32.500 -0.633 0.000 0.735 118 K HN 0.453 nan 8.250 nan 0.000 0.451 119 Q N 0.465 120.192 119.800 -0.122 0.000 2.077 119 Q HA -0.153 4.187 4.340 -0.001 0.000 0.206 119 Q C -0.794 175.196 176.000 -0.016 0.000 0.989 119 Q CA 1.633 57.383 55.803 -0.087 0.000 0.853 119 Q CB -1.677 26.951 28.738 -0.183 0.000 0.907 119 Q HN 0.334 nan 8.270 nan 0.000 0.418 120 P HA -0.127 nan 4.420 nan 0.000 0.218 120 P C 0.468 177.926 177.300 0.264 0.000 1.148 120 P CA 1.307 64.432 63.100 0.042 0.000 0.822 120 P CB -0.058 31.631 31.700 -0.018 0.000 0.784 121 D N -0.874 119.645 120.400 0.199 0.000 2.340 121 D HA 0.032 4.671 4.640 -0.001 0.000 0.220 121 D C 0.422 176.837 176.300 0.192 0.000 1.039 121 D CA 0.107 54.179 54.000 0.120 0.000 0.866 121 D CB 0.065 40.827 40.800 -0.064 0.000 0.913 121 D HN 0.009 nan 8.370 nan 0.000 0.523 122 V N 0.453 120.553 119.914 0.309 0.000 2.599 122 V HA 0.294 4.414 4.120 -0.001 0.000 0.300 122 V C 1.641 177.912 176.094 0.295 0.000 1.034 122 V CA 1.379 63.858 62.300 0.298 0.000 1.115 122 V CB 0.842 32.806 31.823 0.234 0.000 0.934 122 V HN 0.496 nan 8.190 nan 0.000 0.485 123 G N 3.869 112.788 108.800 0.199 0.000 2.232 123 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.226 123 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.226 123 G C 0.186 175.170 174.900 0.139 0.000 0.996 123 G CA -0.022 45.234 45.100 0.260 0.000 0.626 123 G HN 0.554 nan 8.290 nan 0.000 0.509 124 L N 1.778 122.871 121.223 -0.217 0.000 2.483 124 L HA 0.266 4.606 4.340 -0.001 0.000 0.277 124 L C -1.586 175.138 176.870 -0.243 0.000 1.248 124 L CA -1.399 53.086 54.840 -0.591 0.000 0.825 124 L CB 0.131 41.695 42.059 -0.825 0.000 1.096 124 L HN -0.037 nan 8.230 nan 0.000 0.512 125 P HA -0.025 nan 4.420 nan 0.000 0.264 125 P C -1.001 176.260 177.300 -0.065 0.000 1.193 125 P CA 0.235 63.289 63.100 -0.077 0.000 0.763 125 P CB 0.356 32.022 31.700 -0.056 0.000 0.810 126 K N 5.892 126.245 120.400 -0.079 0.000 2.258 126 K HA 0.283 4.603 4.320 -0.001 0.000 0.284 126 K C -2.393 174.138 176.600 -0.114 0.000 1.051 126 K CA -2.126 54.104 56.287 -0.094 0.000 0.923 126 K CB 0.142 32.596 32.500 -0.077 0.000 1.046 126 K HN 0.255 nan 8.250 nan 0.000 0.474 127 P HA -0.021 nan 4.420 nan 0.000 0.266 127 P C -0.430 176.781 177.300 -0.149 0.000 1.195 127 P CA -0.016 62.971 63.100 -0.188 0.000 0.768 127 P CB 0.598 32.185 31.700 -0.187 0.000 0.838 128 D N 1.223 121.542 120.400 -0.135 0.000 2.277 128 D HA 0.030 4.669 4.640 -0.001 0.000 0.208 128 D C 0.338 176.567 176.300 -0.117 0.000 0.962 128 D CA 1.191 55.127 54.000 -0.106 0.000 0.865 128 D CB 0.235 40.983 40.800 -0.087 0.000 0.939 128 D HN 0.127 nan 8.370 nan 0.000 0.510 129 L N 0.274 121.407 121.223 -0.151 0.000 2.543 129 L HA 0.279 4.618 4.340 -0.001 0.000 0.265 129 L C -1.718 175.022 176.870 -0.217 0.000 0.945 129 L CA -0.665 54.082 54.840 -0.156 0.000 0.869 129 L CB 2.334 44.327 42.059 -0.111 0.000 1.294 129 L HN -0.353 nan 8.230 nan 0.000 0.405 130 V N 6.279 126.011 119.914 -0.304 0.000 2.349 130 V HA 0.453 4.572 4.120 -0.001 0.000 0.284 130 V C -0.059 175.932 176.094 -0.171 0.000 1.014 130 V CA -0.441 61.601 62.300 -0.429 0.000 0.826 130 V CB 1.241 32.367 31.823 -1.162 0.000 1.009 130 V HN 0.631 nan 8.190 nan 0.000 0.431 131 L N 4.934 126.123 121.223 -0.056 0.000 2.305 131 L HA 0.500 4.839 4.340 -0.001 0.000 0.281 131 L C -0.565 176.389 176.870 0.139 0.000 1.085 131 L CA -0.160 54.711 54.840 0.051 0.000 0.813 131 L CB 1.002 43.059 42.059 -0.003 0.000 1.157 131 L HN 0.556 nan 8.230 nan 0.000 0.436 132 F N 4.583 124.579 119.950 0.078 0.000 2.325 132 F HA 0.430 4.957 4.527 -0.000 0.000 0.369 132 F C -0.637 175.155 175.800 -0.013 0.000 1.095 132 F CA -0.804 57.221 58.000 0.041 0.000 1.082 132 F CB 0.841 39.890 39.000 0.082 0.000 1.289 132 F HN 0.168 nan 8.300 nan 0.000 0.462 133 L N 6.062 126.951 121.223 -0.558 0.000 2.385 133 L HA 0.238 4.577 4.340 -0.001 0.000 0.281 133 L C 0.046 176.643 176.870 -0.455 0.000 1.106 133 L CA 0.454 55.075 54.840 -0.365 0.000 0.856 133 L CB 0.522 42.420 42.059 -0.269 0.000 1.186 133 L HN 0.549 nan 8.230 nan 0.000 0.453 134 Q N 3.341 123.046 119.800 -0.157 0.000 2.230 134 Q HA 0.743 5.083 4.340 -0.001 0.000 0.253 134 Q C -1.109 174.878 176.000 -0.021 0.000 0.919 134 Q CA -0.869 54.923 55.803 -0.019 0.000 0.908 134 Q CB 2.599 31.421 28.738 0.140 0.000 1.245 134 Q HN 0.381 nan 8.270 nan 0.000 0.437 135 L N 1.186 122.411 121.223 0.003 0.000 2.549 135 L HA 0.240 4.579 4.340 -0.001 0.000 0.259 135 L C -1.523 175.362 176.870 0.026 0.000 0.934 135 L CA -0.501 54.339 54.840 0.000 0.000 0.865 135 L CB 2.221 44.263 42.059 -0.028 0.000 1.352 135 L HN 0.477 nan 8.230 nan 0.000 0.410 136 Q N 2.590 122.403 119.800 0.023 0.000 2.340 136 Q HA 0.184 4.524 4.340 -0.001 0.000 0.249 136 Q C 0.989 177.003 176.000 0.023 0.000 0.957 136 Q CA 0.008 55.829 55.803 0.030 0.000 0.882 136 Q CB 1.400 30.151 28.738 0.022 0.000 1.235 136 Q HN 0.852 nan 8.270 nan 0.000 0.439 137 L N 2.640 123.884 121.223 0.035 0.000 2.021 137 L HA -0.277 4.063 4.340 -0.001 0.000 0.215 137 L C 1.801 178.675 176.870 0.006 0.000 1.074 137 L CA 2.814 57.673 54.840 0.032 0.000 0.760 137 L CB -0.692 41.401 42.059 0.056 0.000 0.889 137 L HN 0.768 nan 8.230 nan 0.000 0.433 138 A N -0.873 121.953 122.820 0.010 0.000 1.940 138 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 138 A C 2.021 179.599 177.584 -0.011 0.000 1.176 138 A CA 2.037 54.075 52.037 0.002 0.000 0.631 138 A CB -0.839 18.166 19.000 0.007 0.000 0.814 138 A HN 0.642 nan 8.150 nan 0.000 0.446 139 D N -0.355 120.039 120.400 -0.010 0.000 2.162 139 D HA 0.064 4.703 4.640 -0.001 0.000 0.203 139 D C 2.237 178.517 176.300 -0.033 0.000 0.967 139 D CA 1.250 55.240 54.000 -0.017 0.000 0.840 139 D CB -0.291 40.503 40.800 -0.010 0.000 0.972 139 D HN 0.411 nan 8.370 nan 0.000 0.482 140 A N 1.140 123.935 122.820 -0.041 0.000 1.969 140 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 140 A C 2.299 179.817 177.584 -0.110 0.000 1.169 140 A CA 1.841 53.835 52.037 -0.073 0.000 0.635 140 A CB -0.504 18.449 19.000 -0.078 0.000 0.810 140 A HN 0.214 nan 8.150 nan 0.000 0.445 141 A N 0.321 123.080 122.820 -0.102 0.000 1.908 141 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 141 A C 2.004 179.545 177.584 -0.072 0.000 1.181 141 A CA 1.721 53.695 52.037 -0.106 0.000 0.627 141 A CB -0.471 18.491 19.000 -0.064 0.000 0.818 141 A HN 0.545 nan 8.150 nan 0.000 0.445 142 K N -0.628 119.743 120.400 -0.049 0.000 2.442 142 K HA -0.100 4.220 4.320 -0.001 0.000 0.199 142 K C 1.674 178.251 176.600 -0.039 0.000 1.044 142 K CA 1.065 57.331 56.287 -0.035 0.000 0.941 142 K CB -0.128 32.357 32.500 -0.024 0.000 0.759 142 K HN 0.401 nan 8.250 nan 0.000 0.472 143 R N 0.140 120.608 120.500 -0.054 0.000 2.317 143 R HA 0.065 4.405 4.340 -0.001 0.000 0.208 143 R C 0.439 176.706 176.300 -0.055 0.000 0.914 143 R CA 0.232 56.301 56.100 -0.051 0.000 1.060 143 R CB 0.693 30.960 30.300 -0.054 0.000 1.015 143 R HN 0.258 nan 8.270 nan 0.000 0.498 144 G N -0.310 108.450 108.800 -0.067 0.000 2.381 144 G HA2 0.102 4.061 3.960 -0.001 0.000 0.672 144 G HA3 0.102 4.061 3.960 -0.001 0.000 0.672 144 G C -1.288 173.554 174.900 -0.097 0.000 1.324 144 G CA -0.636 44.429 45.100 -0.057 0.000 0.975 144 G HN 0.210 nan 8.290 nan 0.000 0.593 145 A N -0.307 122.482 122.820 -0.052 0.000 2.340 145 A HA 0.751 5.070 4.320 -0.001 0.000 0.268 145 A C 0.397 177.968 177.584 -0.021 0.000 1.100 145 A CA -0.232 51.782 52.037 -0.039 0.000 0.803 145 A CB 0.066 19.092 19.000 0.043 0.000 1.043 145 A HN 1.346 nan 8.150 nan 0.000 0.488 146 F N 0.898 120.876 119.950 0.047 0.000 2.657 146 F HA 0.227 4.754 4.527 -0.001 0.000 0.347 146 F C 1.679 177.504 175.800 0.041 0.000 1.180 146 F CA 1.738 59.768 58.000 0.050 0.000 1.383 146 F CB 0.279 39.315 39.000 0.059 0.000 1.077 146 F HN 0.741 nan 8.300 nan 0.000 0.622 147 G N 0.208 109.155 108.800 0.245 0.000 2.494 147 G HA2 0.131 4.091 3.960 -0.001 0.000 0.270 147 G HA3 0.131 4.091 3.960 -0.001 0.000 0.270 147 G C 0.487 175.440 174.900 0.089 0.000 1.423 147 G CA 0.066 45.226 45.100 0.099 0.000 1.055 147 G HN 0.843 nan 8.290 nan 0.000 0.536 148 H N -1.249 117.851 119.070 0.050 0.000 2.755 148 H HA 0.315 4.871 4.556 -0.001 0.000 0.273 148 H C 0.283 175.593 175.328 -0.030 0.000 1.055 148 H CA -0.154 55.902 56.048 0.013 0.000 1.191 148 H CB 0.409 30.173 29.762 0.003 0.000 1.536 148 H HN 0.411 nan 8.280 nan 0.000 0.529 149 E N 2.091 122.014 120.200 -0.461 0.000 2.392 149 E HA 0.124 4.474 4.350 -0.001 0.000 0.256 149 E C 0.067 176.521 176.600 -0.243 0.000 1.145 149 E CA -0.639 55.563 56.400 -0.331 0.000 0.929 149 E CB 1.713 31.213 29.700 -0.332 0.000 0.998 149 E HN 0.208 nan 8.360 nan 0.000 0.442 150 R N 0.699 120.984 120.500 -0.359 0.000 2.623 150 R HA -0.097 4.242 4.340 -0.001 0.000 0.271 150 R C -0.485 175.571 176.300 -0.406 0.000 1.043 150 R CA 0.471 56.261 56.100 -0.516 0.000 1.083 150 R CB 0.134 29.884 30.300 -0.915 0.000 0.974 150 R HN 0.603 nan 8.270 nan 0.000 0.436 151 Y N -1.264 118.871 120.300 -0.276 0.000 4.928 151 Y HA -0.240 4.309 4.550 -0.001 0.000 0.272 151 Y C -0.347 175.544 175.900 -0.014 0.000 0.889 151 Y CA 0.677 58.630 58.100 -0.244 0.000 1.783 151 Y CB -1.657 36.864 38.460 0.102 0.000 1.218 151 Y HN 0.720 nan 8.280 nan 0.000 0.500 152 E N 2.048 122.269 120.200 0.035 0.000 2.028 152 E HA 0.223 4.573 4.350 -0.001 0.000 0.275 152 E C 0.401 176.686 176.600 -0.525 0.000 1.171 152 E CA -0.254 56.120 56.400 -0.044 0.000 1.186 152 E CB -0.057 29.689 29.700 0.075 0.000 1.256 152 E HN 0.327 nan 8.360 nan 0.000 0.474 153 N N 0.391 118.742 118.700 -0.581 0.000 2.287 153 N HA 0.117 4.857 4.740 -0.001 0.000 0.289 153 N C 0.712 175.951 175.510 -0.451 0.000 1.066 153 N CA -0.390 52.294 53.050 -0.610 0.000 0.841 153 N CB 1.758 40.125 38.487 -0.199 0.000 1.599 153 N HN 0.216 nan 8.380 nan 0.000 0.476 154 G N 2.308 110.865 108.800 -0.405 0.000 2.491 154 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 154 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 154 G C 1.311 176.254 174.900 0.073 0.000 1.180 154 G CA 1.537 46.669 45.100 0.055 0.000 0.774 154 G HN 0.770 nan 8.290 nan 0.000 0.562 155 A N 0.078 122.927 122.820 0.049 0.000 1.902 155 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 155 A C 2.231 179.853 177.584 0.064 0.000 1.181 155 A CA 1.644 53.716 52.037 0.059 0.000 0.623 155 A CB -0.559 18.476 19.000 0.057 0.000 0.818 155 A HN 0.402 nan 8.150 nan 0.000 0.443 156 F N 0.478 120.399 119.950 -0.048 0.000 2.186 156 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 156 F C 2.573 178.316 175.800 -0.095 0.000 1.090 156 F CA 1.843 59.804 58.000 -0.065 0.000 1.307 156 F CB -0.055 38.928 39.000 -0.028 0.000 1.019 156 F HN 0.219 nan 8.300 nan 0.000 0.489 157 Q N 0.156 120.034 119.800 0.130 0.000 2.084 157 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 157 Q C 2.117 178.103 176.000 -0.023 0.000 0.978 157 Q CA 1.841 57.698 55.803 0.091 0.000 0.844 157 Q CB -0.539 28.362 28.738 0.272 0.000 0.898 157 Q HN 0.529 nan 8.270 nan 0.000 0.426 158 E N 1.240 121.440 120.200 0.000 0.000 2.150 158 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 158 E C 1.765 178.302 176.600 -0.105 0.000 0.985 158 E CA 1.207 57.602 56.400 -0.009 0.000 0.814 158 E CB -0.016 29.698 29.700 0.025 0.000 0.752 158 E HN 0.242 nan 8.360 nan 0.000 0.466 159 R N 0.053 120.414 120.500 -0.231 0.000 2.115 159 R HA 0.107 4.447 4.340 -0.001 0.000 0.226 159 R C 2.415 178.465 176.300 -0.417 0.000 1.100 159 R CA 1.034 56.946 56.100 -0.313 0.000 0.980 159 R CB -0.342 29.716 30.300 -0.404 0.000 0.875 159 R HN 0.258 nan 8.270 nan 0.000 0.445 160 A N 1.426 123.903 122.820 -0.571 0.000 1.898 160 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 160 A C 2.091 179.510 177.584 -0.276 0.000 1.181 160 A CA 0.925 52.572 52.037 -0.650 0.000 0.620 160 A CB -0.424 17.928 19.000 -1.080 0.000 0.819 160 A HN 0.231 nan 8.150 nan 0.000 0.442 161 L N -0.173 121.028 121.223 -0.037 0.000 2.079 161 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 161 L C 2.410 179.301 176.870 0.034 0.000 1.081 161 L CA 1.802 56.718 54.840 0.126 0.000 0.752 161 L CB -0.410 41.739 42.059 0.149 0.000 0.896 161 L HN 0.252 nan 8.230 nan 0.000 0.433 162 R N -0.952 119.543 120.500 -0.007 0.000 2.096 162 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 162 R C 2.320 178.587 176.300 -0.055 0.000 1.127 162 R CA 1.600 57.705 56.100 0.009 0.000 0.968 162 R CB -1.708 28.568 30.300 -0.040 0.000 0.861 162 R HN 0.463 nan 8.270 nan 0.000 0.440 163 C N 0.136 119.344 119.300 -0.154 0.000 2.446 163 C HA -0.043 4.417 4.460 -0.001 0.000 0.277 163 C C 2.579 177.465 174.990 -0.173 0.000 1.275 163 C CA 0.189 59.089 59.018 -0.197 0.000 1.727 163 C CB -1.198 26.350 27.740 -0.321 0.000 2.010 163 C HN 0.286 nan 8.230 nan 0.000 0.486 164 F N 0.603 120.433 119.950 -0.199 0.000 2.171 164 F HA -0.133 4.393 4.527 -0.001 0.000 0.300 164 F C 2.372 177.859 175.800 -0.522 0.000 1.090 164 F CA 1.946 59.761 58.000 -0.308 0.000 1.293 164 F CB -0.977 37.783 39.000 -0.400 0.000 1.013 164 F HN 0.408 nan 8.300 nan 0.000 0.486 165 H N -1.294 117.689 119.070 -0.146 0.000 2.423 165 H HA -0.110 4.445 4.556 -0.000 0.000 0.297 165 H C 2.160 177.356 175.328 -0.220 0.000 1.075 165 H CA 0.987 56.878 56.048 -0.261 0.000 1.342 165 H CB 0.102 29.751 29.762 -0.189 0.000 1.395 165 H HN 0.118 nan 8.280 nan 0.000 0.530 166 Q N 0.520 120.289 119.800 -0.052 0.000 2.079 166 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 166 Q C 2.438 178.401 176.000 -0.061 0.000 0.974 166 Q CA 0.875 56.642 55.803 -0.060 0.000 0.840 166 Q CB -0.257 28.447 28.738 -0.057 0.000 0.898 166 Q HN 0.531 nan 8.270 nan 0.000 0.430 167 L N -0.129 121.075 121.223 -0.032 0.000 2.131 167 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 167 L C 2.295 179.147 176.870 -0.030 0.000 1.092 167 L CA 0.795 55.720 54.840 0.141 0.000 0.759 167 L CB -0.385 41.926 42.059 0.420 0.000 0.903 167 L HN 0.228 nan 8.230 nan 0.000 0.435 168 M N -0.791 118.472 119.600 -0.561 0.000 2.557 168 M HA -0.120 4.359 4.480 -0.001 0.000 0.259 168 M C 1.720 177.733 176.300 -0.478 0.000 1.086 168 M CA 1.150 55.766 55.300 -1.141 0.000 1.096 168 M CB -0.182 31.680 32.600 -1.229 0.000 1.424 168 M HN 0.065 nan 8.290 nan 0.000 0.488 169 K N 0.260 120.541 120.400 -0.198 0.000 2.504 169 K HA -0.058 4.262 4.320 -0.001 0.000 0.195 169 K C 0.362 176.982 176.600 0.033 0.000 1.036 169 K CA 0.341 56.584 56.287 -0.075 0.000 0.984 169 K CB -0.056 32.414 32.500 -0.050 0.000 0.788 169 K HN 0.144 nan 8.250 nan 0.000 0.488 170 D N 0.954 121.434 120.400 0.133 0.000 2.359 170 D HA -0.037 4.603 4.640 -0.001 0.000 0.250 170 D C 0.280 176.766 176.300 0.310 0.000 1.264 170 D CA 0.476 54.640 54.000 0.275 0.000 0.911 170 D CB 1.195 42.283 40.800 0.480 0.000 1.056 170 D HN -0.093 nan 8.370 nan 0.000 0.499 171 T N 1.633 116.309 114.554 0.203 0.000 3.148 171 T HA -0.071 4.279 4.350 -0.001 0.000 0.253 171 T C 1.748 176.549 174.700 0.168 0.000 1.134 171 T CA 1.267 63.472 62.100 0.176 0.000 1.051 171 T CB 0.075 69.008 68.868 0.109 0.000 0.959 171 T HN 0.536 nan 8.240 nan 0.000 0.525 172 T N -0.537 114.133 114.554 0.193 0.000 3.085 172 T HA 0.257 4.607 4.350 -0.001 0.000 0.263 172 T C 0.586 175.360 174.700 0.124 0.000 1.127 172 T CA 0.198 62.390 62.100 0.153 0.000 1.103 172 T CB -0.192 68.780 68.868 0.174 0.000 0.921 172 T HN 0.266 nan 8.240 nan 0.000 0.510 173 L N 2.112 123.432 121.223 0.161 0.000 2.322 173 L HA 0.470 4.810 4.340 -0.001 0.000 0.279 173 L C 0.273 177.136 176.870 -0.012 0.000 1.036 173 L CA -1.028 53.812 54.840 -0.000 0.000 0.807 173 L CB 1.234 43.188 42.059 -0.175 0.000 1.226 173 L HN -0.008 nan 8.230 nan 0.000 0.433 174 N N 2.388 121.023 118.700 -0.108 0.000 3.050 174 N HA 0.054 4.793 4.740 -0.001 0.000 0.289 174 N C -1.118 174.357 175.510 -0.059 0.000 1.209 174 N CA -0.337 52.688 53.050 -0.042 0.000 1.154 174 N CB -0.031 38.425 38.487 -0.052 0.000 1.444 174 N HN 0.285 nan 8.380 nan 0.000 0.529 175 W N 2.562 123.837 121.300 -0.042 0.000 2.238 175 W HA 0.321 4.981 4.660 -0.000 0.000 0.321 175 W C 0.474 176.977 176.519 -0.027 0.000 1.293 175 W CA -0.442 56.868 57.345 -0.057 0.000 1.204 175 W CB 0.796 30.216 29.460 -0.067 0.000 1.167 175 W HN -0.045 nan 8.180 nan 0.000 0.553 176 K N 4.301 124.843 120.400 0.238 0.000 2.426 176 K HA 0.381 4.701 4.320 -0.001 0.000 0.254 176 K C -0.411 176.300 176.600 0.186 0.000 0.936 176 K CA -0.958 55.424 56.287 0.157 0.000 0.801 176 K CB 1.695 34.240 32.500 0.076 0.000 1.139 176 K HN 0.263 nan 8.250 nan 0.000 0.424 177 M N 2.265 121.956 119.600 0.153 0.000 2.235 177 M HA 0.290 4.770 4.480 -0.001 0.000 0.351 177 M C 0.030 176.392 176.300 0.103 0.000 1.178 177 M CA -0.734 54.664 55.300 0.164 0.000 1.143 177 M CB 0.669 33.346 32.600 0.129 0.000 1.530 177 M HN 0.144 nan 8.290 nan 0.000 0.461 178 V N 2.180 122.145 119.914 0.084 0.000 2.487 178 V HA 0.170 4.290 4.120 -0.001 0.000 0.298 178 V C -0.290 175.815 176.094 0.018 0.000 1.028 178 V CA -1.012 61.307 62.300 0.032 0.000 0.860 178 V CB 1.941 33.766 31.823 0.002 0.000 0.991 178 V HN 0.740 nan 8.190 nan 0.000 0.427 179 D N 4.310 124.719 120.400 0.015 0.000 2.416 179 D HA 0.243 4.882 4.640 -0.001 0.000 0.240 179 D C 0.937 177.234 176.300 -0.005 0.000 1.250 179 D CA 0.087 54.094 54.000 0.011 0.000 0.967 179 D CB 1.255 42.062 40.800 0.012 0.000 1.059 179 D HN 0.663 nan 8.370 nan 0.000 0.512 180 A N 2.771 125.579 122.820 -0.020 0.000 2.276 180 A HA -0.002 4.318 4.320 -0.001 0.000 0.212 180 A C 1.925 179.496 177.584 -0.022 0.000 1.230 180 A CA 0.561 52.579 52.037 -0.031 0.000 0.844 180 A CB -0.343 18.618 19.000 -0.065 0.000 0.860 180 A HN 0.504 nan 8.150 nan 0.000 0.486 181 S N -0.426 115.267 115.700 -0.012 0.000 2.496 181 S HA 0.046 4.515 4.470 -0.001 0.000 0.224 181 S C 0.895 175.491 174.600 -0.006 0.000 0.996 181 S CA 0.127 58.322 58.200 -0.009 0.000 0.927 181 S CB -0.107 63.092 63.200 -0.003 0.000 0.774 181 S HN 0.547 nan 8.310 nan 0.000 0.524 182 K N 1.925 122.323 120.400 -0.003 0.000 2.233 182 K HA 0.219 4.539 4.320 -0.001 0.000 0.239 182 K C 0.871 177.472 176.600 0.001 0.000 1.064 182 K CA -0.699 55.588 56.287 0.001 0.000 0.884 182 K CB 0.225 32.727 32.500 0.003 0.000 1.166 182 K HN 0.343 nan 8.250 nan 0.000 0.512 183 R N 0.545 121.047 120.500 0.005 0.000 2.822 183 R HA 0.021 4.361 4.340 -0.001 0.000 0.277 183 R C 1.087 177.394 176.300 0.012 0.000 1.102 183 R CA 0.061 56.164 56.100 0.005 0.000 1.207 183 R CB -0.173 30.132 30.300 0.008 0.000 1.139 183 R HN 0.611 nan 8.270 nan 0.000 0.557 184 I N 0.506 121.081 120.570 0.008 0.000 2.163 184 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 184 I C 2.374 178.518 176.117 0.045 0.000 1.085 184 I CA 1.533 62.841 61.300 0.013 0.000 1.347 184 I CB -0.247 37.749 38.000 -0.007 0.000 1.044 184 I HN 0.592 nan 8.210 nan 0.000 0.408 185 E N 0.798 121.024 120.200 0.043 0.000 2.077 185 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 185 E C 2.291 178.948 176.600 0.094 0.000 0.989 185 E CA 1.525 57.974 56.400 0.082 0.000 0.800 185 E CB -0.271 29.459 29.700 0.050 0.000 0.746 185 E HN 0.518 nan 8.360 nan 0.000 0.452 186 A N 0.845 123.695 122.820 0.050 0.000 1.897 186 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 186 A C 2.607 180.206 177.584 0.024 0.000 1.181 186 A CA 1.100 53.154 52.037 0.029 0.000 0.620 186 A CB -0.556 18.453 19.000 0.015 0.000 0.821 186 A HN 0.121 nan 8.150 nan 0.000 0.443 187 V N -0.086 119.848 119.914 0.033 0.000 2.332 187 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 187 V C 2.517 178.633 176.094 0.037 0.000 1.055 187 V CA 2.569 64.883 62.300 0.025 0.000 1.038 187 V CB -1.047 30.789 31.823 0.021 0.000 0.651 187 V HN 0.874 nan 8.190 nan 0.000 0.450 188 H N 0.669 119.729 119.070 -0.017 0.000 2.352 188 H HA -0.209 4.347 4.556 -0.001 0.000 0.299 188 H C 2.181 177.501 175.328 -0.013 0.000 1.097 188 H CA 2.300 58.338 56.048 -0.017 0.000 1.311 188 H CB -0.094 29.659 29.762 -0.015 0.000 1.377 188 H HN 0.448 nan 8.280 nan 0.000 0.504 189 E N 0.347 120.446 120.200 -0.169 0.000 2.110 189 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 189 E C 2.237 178.737 176.600 -0.167 0.000 0.988 189 E CA 1.516 57.785 56.400 -0.217 0.000 0.804 189 E CB -0.180 29.475 29.700 -0.075 0.000 0.745 189 E HN 0.605 nan 8.360 nan 0.000 0.458 190 E N -0.047 120.096 120.200 -0.096 0.000 2.051 190 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 190 E C 2.014 178.565 176.600 -0.083 0.000 0.991 190 E CA 1.566 57.925 56.400 -0.067 0.000 0.799 190 E CB -0.211 29.468 29.700 -0.035 0.000 0.748 190 E HN 0.375 nan 8.360 nan 0.000 0.449 191 I N 0.116 120.630 120.570 -0.094 0.000 2.286 191 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 191 I C 2.631 178.675 176.117 -0.122 0.000 1.115 191 I CA 1.002 62.252 61.300 -0.083 0.000 1.392 191 I CB -0.241 37.731 38.000 -0.046 0.000 1.065 191 I HN 0.096 nan 8.210 nan 0.000 0.418 192 R N 0.749 121.116 120.500 -0.222 0.000 2.070 192 R HA -0.151 4.188 4.340 -0.001 0.000 0.233 192 R C 2.336 178.555 176.300 -0.133 0.000 1.137 192 R CA 1.634 57.597 56.100 -0.228 0.000 0.945 192 R CB -0.204 29.844 30.300 -0.419 0.000 0.845 192 R HN 0.134 nan 8.270 nan 0.000 0.430 193 V N 1.480 121.323 119.914 -0.118 0.000 2.343 193 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 193 V C 2.381 178.440 176.094 -0.057 0.000 1.051 193 V CA 1.690 63.949 62.300 -0.070 0.000 1.036 193 V CB -0.369 31.419 31.823 -0.059 0.000 0.654 193 V HN 0.352 nan 8.190 nan 0.000 0.451 194 L N -0.292 120.895 121.223 -0.060 0.000 2.083 194 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 194 L C 2.561 179.395 176.870 -0.060 0.000 1.083 194 L CA 1.709 56.520 54.840 -0.048 0.000 0.752 194 L CB -0.578 41.458 42.059 -0.039 0.000 0.899 194 L HN 0.319 nan 8.230 nan 0.000 0.433 195 S N -0.867 114.786 115.700 -0.078 0.000 2.371 195 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 195 S C 1.816 176.346 174.600 -0.116 0.000 1.029 195 S CA 0.740 58.880 58.200 -0.100 0.000 0.978 195 S CB -0.125 63.009 63.200 -0.110 0.000 0.833 195 S HN 0.384 nan 8.310 nan 0.000 0.466 196 E N 1.192 121.334 120.200 -0.097 0.000 2.118 196 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 196 E C 1.671 178.247 176.600 -0.039 0.000 0.992 196 E CA 1.235 57.594 56.400 -0.067 0.000 0.804 196 E CB -0.340 29.360 29.700 -0.001 0.000 0.741 196 E HN 0.489 nan 8.360 nan 0.000 0.458 197 D N 0.180 120.558 120.400 -0.036 0.000 2.144 197 D HA -0.066 4.574 4.640 -0.001 0.000 0.200 197 D C 1.866 178.147 176.300 -0.031 0.000 0.978 197 D CA 1.354 55.340 54.000 -0.024 0.000 0.833 197 D CB 0.043 40.830 40.800 -0.021 0.000 0.961 197 D HN 0.122 nan 8.370 nan 0.000 0.470 198 A N -0.012 122.778 122.820 -0.050 0.000 1.898 198 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 198 A C 2.325 179.875 177.584 -0.057 0.000 1.181 198 A CA 0.945 52.949 52.037 -0.055 0.000 0.620 198 A CB -0.695 18.262 19.000 -0.071 0.000 0.819 198 A HN 0.339 nan 8.150 nan 0.000 0.442 199 I N -0.959 119.565 120.570 -0.077 0.000 2.252 199 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 199 I C 2.696 178.804 176.117 -0.016 0.000 1.102 199 I CA 1.634 62.892 61.300 -0.071 0.000 1.385 199 I CB -0.293 37.615 38.000 -0.154 0.000 1.064 199 I HN 0.372 nan 8.210 nan 0.000 0.414 200 R N 0.277 120.777 120.500 0.000 0.000 2.070 200 R HA -0.155 4.185 4.340 -0.001 0.000 0.233 200 R C 2.016 178.319 176.300 0.006 0.000 1.137 200 R CA 2.291 58.402 56.100 0.019 0.000 0.945 200 R CB -0.146 30.168 30.300 0.023 0.000 0.845 200 R HN 0.266 nan 8.270 nan 0.000 0.430 201 T N -0.247 114.304 114.554 -0.004 0.000 3.053 201 T HA 0.210 4.560 4.350 -0.001 0.000 0.236 201 T C 1.756 176.450 174.700 -0.010 0.000 0.996 201 T CA 0.470 62.567 62.100 -0.005 0.000 1.185 201 T CB -0.218 68.646 68.868 -0.005 0.000 0.892 201 T HN 0.359 nan 8.240 nan 0.000 0.432 202 A N 2.187 124.996 122.820 -0.018 0.000 2.009 202 A HA -0.221 4.099 4.320 -0.001 0.000 0.222 202 A C 2.428 179.998 177.584 -0.023 0.000 1.175 202 A CA 2.547 54.570 52.037 -0.024 0.000 0.651 202 A CB -1.495 17.483 19.000 -0.038 0.000 0.815 202 A HN 0.661 nan 8.150 nan 0.000 0.459 203 T N -0.591 113.950 114.554 -0.021 0.000 3.035 203 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 203 T C 1.351 176.045 174.700 -0.009 0.000 1.109 203 T CA 1.122 63.212 62.100 -0.017 0.000 1.119 203 T CB -0.544 68.316 68.868 -0.012 0.000 0.900 203 T HN 0.843 nan 8.240 nan 0.000 0.503 204 E N 0.790 120.987 120.200 -0.005 0.000 2.515 204 E HA 0.043 4.392 4.350 -0.001 0.000 0.201 204 E C 0.662 177.261 176.600 -0.001 0.000 1.071 204 E CA 0.316 56.715 56.400 -0.001 0.000 0.880 204 E CB -0.012 29.689 29.700 0.001 0.000 0.828 204 E HN 0.410 nan 8.360 nan 0.000 0.540 205 K N 1.688 122.085 120.400 -0.004 0.000 2.208 205 K HA 0.334 4.654 4.320 -0.001 0.000 0.247 205 K C -2.533 174.064 176.600 -0.004 0.000 0.953 205 K CA -2.859 53.427 56.287 -0.002 0.000 0.837 205 K CB 1.611 34.110 32.500 -0.003 0.000 1.131 205 K HN -0.097 nan 8.250 nan 0.000 0.431 206 P HA -0.034 nan 4.420 nan 0.000 0.270 206 P C -0.529 176.767 177.300 -0.007 0.000 1.223 206 P CA -0.575 62.524 63.100 -0.001 0.000 0.785 206 P CB 0.405 32.108 31.700 0.004 0.000 0.923 207 L N 1.897 123.114 121.223 -0.010 0.000 2.601 207 L HA 0.236 4.576 4.340 -0.001 0.000 0.277 207 L C 0.825 177.688 176.870 -0.012 0.000 1.219 207 L CA 0.854 55.683 54.840 -0.018 0.000 0.915 207 L CB -0.674 41.375 42.059 -0.017 0.000 1.160 207 L HN 0.555 nan 8.230 nan 0.000 0.494 208 G N 4.245 113.034 108.800 -0.019 0.000 2.525 208 G HA2 0.420 4.379 3.960 -0.001 0.000 0.287 208 G HA3 0.420 4.379 3.960 -0.001 0.000 0.287 208 G C -0.941 173.952 174.900 -0.012 0.000 1.350 208 G CA -0.577 44.517 45.100 -0.009 0.000 1.039 208 G HN 0.703 nan 8.290 nan 0.000 0.513 209 E N -0.751 119.450 120.200 0.000 0.000 2.210 209 E HA 0.277 4.626 4.350 -0.001 0.000 0.266 209 E C -1.019 175.571 176.600 -0.016 0.000 0.883 209 E CA -0.804 55.597 56.400 0.002 0.000 0.761 209 E CB 2.570 32.298 29.700 0.047 0.000 1.156 209 E HN 0.258 nan 8.360 nan 0.000 0.412 210 L N 3.685 124.852 121.223 -0.093 0.000 2.453 210 L HA 0.037 4.377 4.340 -0.001 0.000 0.272 210 L C -0.303 176.568 176.870 0.002 0.000 1.182 210 L CA 0.389 55.100 54.840 -0.216 0.000 0.858 210 L CB -0.206 41.546 42.059 -0.512 0.000 1.120 210 L HN 0.710 nan 8.230 nan 0.000 0.474 211 W N 4.463 125.796 121.300 0.056 0.000 5.121 211 W HA -0.270 4.390 4.660 -0.000 0.000 0.372 211 W C 0.417 176.966 176.519 0.050 0.000 1.394 211 W CA 0.954 58.334 57.345 0.059 0.000 0.885 211 W CB -1.828 27.659 29.460 0.044 0.000 2.520 211 W HN 0.765 nan 8.180 nan 0.000 1.455 212 K N 0.000 120.532 120.400 0.220 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.376 56.287 0.148 0.000 0.838 212 K CB 0.000 32.577 32.500 0.128 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543