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 2qdf_1_A DATA FIRST_RESID 20 DATA SEQUENCE MAEGFVVKDI HFEGLQRVAV GAALLSMPVR TGDTVNDEDI SNTIRALFAT DATA SEQUENCE GNFEDVRVLR DGDTLLVQVK ERPTIASITF SGNKSVKDDM LKQNLEASGV DATA SEQUENCE RVGESLDRTT IADIEKGLED FYYSVGKYSA SVKAVVTPLP RNRVDLKLVF DATA SEQUENCE QEGVSAEIQQ INIVGNHAFT TDELISHFQL RXXXXXXXXX XXXXXQKQKL DATA SEQUENCE AGDLETLRSY YLDRGYARFN IDSTQVSLTP DKKGIYVTVN ITEGDQYKLS DATA SEQUENCE GVEVSGNLAG HSAEIEQLTK IEPGELYNGT KVTKMEDDIK KLLGRYGYAY DATA SEQUENCE PRVQSMPEIN DADKTVKLRV NVDAGNRFYV RK 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.306 176.300 0.011 0.000 1.140 20 M CA 0.000 55.305 55.300 0.008 0.000 0.988 20 M CB 0.000 32.604 32.600 0.007 0.000 1.302 21 A N 1.289 124.116 122.820 0.011 0.000 5.554 21 A HA -0.354 3.966 4.320 -0.000 0.000 0.335 21 A C 0.747 178.342 177.584 0.018 0.000 1.745 21 A CA 2.913 54.959 52.037 0.015 0.000 0.758 21 A CB -1.389 17.622 19.000 0.018 0.000 1.400 21 A HN 0.847 nan 8.150 nan 0.000 0.410 22 E N -3.217 116.998 120.200 0.026 0.000 3.182 22 E HA 0.436 4.786 4.350 -0.000 0.000 0.283 22 E C 0.751 177.380 176.600 0.048 0.000 1.167 22 E CA 1.925 58.343 56.400 0.031 0.000 2.016 22 E CB -0.087 29.632 29.700 0.032 0.000 2.094 22 E HN 2.798 nan 8.360 nan 0.000 1.000 23 G N 0.332 109.180 108.800 0.080 0.000 2.707 23 G HA2 0.083 4.042 3.960 -0.000 0.000 0.686 23 G HA3 0.083 4.042 3.960 -0.000 0.000 0.686 23 G C -0.354 174.669 174.900 0.205 0.000 1.315 23 G CA -0.384 44.806 45.100 0.149 0.000 0.832 23 G HN 0.699 nan 8.290 nan 0.000 0.573 24 F N -0.973 118.963 119.950 -0.024 0.000 2.461 24 F HA 0.865 5.392 4.527 -0.000 0.000 0.332 24 F C 0.199 175.983 175.800 -0.028 0.000 1.073 24 F CA -2.158 55.826 58.000 -0.027 0.000 1.017 24 F CB 0.985 39.965 39.000 -0.033 0.000 1.301 24 F HN 0.544 nan 8.300 nan 0.000 0.492 25 V N 2.708 122.480 119.914 -0.237 0.000 2.383 25 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 25 V C -0.191 175.610 176.094 -0.489 0.000 1.036 25 V CA -0.997 61.100 62.300 -0.337 0.000 0.889 25 V CB 0.927 32.675 31.823 -0.125 0.000 0.985 25 V HN 0.698 nan 8.190 nan 0.000 0.459 26 V N 6.204 125.754 119.914 -0.606 0.000 2.421 26 V HA 0.102 4.221 4.120 -0.000 0.000 0.271 26 V C 1.264 177.247 176.094 -0.184 0.000 1.031 26 V CA -0.098 61.932 62.300 -0.450 0.000 1.032 26 V CB 0.534 32.130 31.823 -0.379 0.000 1.009 26 V HN 0.817 nan 8.190 nan 0.000 0.477 27 K N 2.921 123.268 120.400 -0.089 0.000 2.305 27 K HA 0.060 4.380 4.320 -0.000 0.000 0.199 27 K C 0.502 177.078 176.600 -0.041 0.000 1.047 27 K CA 0.778 57.038 56.287 -0.045 0.000 0.976 27 K CB 0.011 32.504 32.500 -0.011 0.000 0.765 27 K HN 1.043 nan 8.250 nan 0.000 0.474 28 D N -1.999 118.365 120.400 -0.061 0.000 2.808 28 D HA 0.096 4.736 4.640 -0.000 0.000 0.294 28 D C -0.946 175.302 176.300 -0.088 0.000 1.278 28 D CA -0.574 53.400 54.000 -0.044 0.000 0.756 28 D CB 0.572 41.367 40.800 -0.009 0.000 1.271 28 D HN -0.120 nan 8.370 nan 0.000 0.425 29 I N 0.231 120.784 120.570 -0.029 0.000 2.499 29 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 29 I C -0.585 175.558 176.117 0.043 0.000 1.048 29 I CA -0.608 60.632 61.300 -0.099 0.000 1.062 29 I CB 1.946 39.870 38.000 -0.126 0.000 1.238 29 I HN 0.236 nan 8.210 nan 0.000 0.426 30 H N 5.201 124.139 119.070 -0.221 0.000 2.492 30 H HA 0.552 5.108 4.556 -0.000 0.000 0.345 30 H C -1.290 173.848 175.328 -0.316 0.000 1.136 30 H CA -0.701 55.266 56.048 -0.135 0.000 1.202 30 H CB 2.269 31.993 29.762 -0.063 0.000 1.524 30 H HN 0.328 nan 8.280 nan 0.000 0.506 31 F N 0.903 120.898 119.950 0.074 0.000 2.538 31 F HA 0.338 4.865 4.527 -0.000 0.000 0.325 31 F C 0.041 175.830 175.800 -0.019 0.000 1.066 31 F CA -0.612 57.389 58.000 0.001 0.000 0.946 31 F CB 1.944 40.934 39.000 -0.018 0.000 1.199 31 F HN 0.435 nan 8.300 nan 0.000 0.473 32 E N 0.284 120.578 120.200 0.155 0.000 2.278 32 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 32 E C 0.126 176.756 176.600 0.049 0.000 0.890 32 E CA -0.224 56.219 56.400 0.071 0.000 0.770 32 E CB 2.009 31.723 29.700 0.024 0.000 1.212 32 E HN 0.834 nan 8.360 nan 0.000 0.415 33 G N 2.510 111.335 108.800 0.042 0.000 2.213 33 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 33 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 33 G C 0.221 175.156 174.900 0.058 0.000 0.992 33 G CA -0.448 44.673 45.100 0.035 0.000 0.632 33 G HN 0.409 nan 8.290 nan 0.000 0.511 34 L N 0.654 121.911 121.223 0.057 0.000 2.490 34 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 34 L C 1.439 178.332 176.870 0.038 0.000 1.201 34 L CA 0.626 55.497 54.840 0.053 0.000 0.869 34 L CB 0.888 42.925 42.059 -0.037 0.000 1.123 34 L HN 0.410 nan 8.230 nan 0.000 0.484 35 Q N 2.114 121.942 119.800 0.047 0.000 2.170 35 Q HA 0.037 4.376 4.340 -0.000 0.000 0.165 35 Q C 1.622 177.627 176.000 0.008 0.000 0.599 35 Q CA -0.138 55.679 55.803 0.023 0.000 0.844 35 Q CB 0.331 29.087 28.738 0.031 0.000 1.139 35 Q HN 0.687 nan 8.270 nan 0.000 0.388 36 R N 0.582 121.089 120.500 0.011 0.000 2.210 36 R HA 0.213 4.552 4.340 -0.000 0.000 0.203 36 R C 0.325 176.611 176.300 -0.023 0.000 1.010 36 R CA 0.217 56.310 56.100 -0.012 0.000 1.008 36 R CB 0.165 30.452 30.300 -0.022 0.000 0.923 36 R HN -0.106 nan 8.270 nan 0.000 0.469 37 V N 2.690 122.601 119.914 -0.006 0.000 2.408 37 V HA 0.356 4.476 4.120 -0.000 0.000 0.267 37 V C 0.561 176.630 176.094 -0.040 0.000 1.047 37 V CA -0.639 61.652 62.300 -0.015 0.000 0.937 37 V CB 0.862 32.721 31.823 0.060 0.000 0.999 37 V HN 0.421 nan 8.190 nan 0.000 0.472 38 A N 4.503 127.288 122.820 -0.058 0.000 2.498 38 A HA 0.297 4.617 4.320 -0.000 0.000 0.239 38 A C 1.352 178.847 177.584 -0.147 0.000 1.068 38 A CA 0.355 52.343 52.037 -0.082 0.000 0.766 38 A CB 0.701 19.666 19.000 -0.059 0.000 1.003 38 A HN 0.946 nan 8.150 nan 0.000 0.497 39 V N 3.660 123.451 119.914 -0.205 0.000 2.407 39 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 39 V C 2.178 178.125 176.094 -0.244 0.000 1.055 39 V CA 3.022 65.097 62.300 -0.376 0.000 1.049 39 V CB -0.974 30.651 31.823 -0.329 0.000 0.662 39 V HN 1.083 nan 8.190 nan 0.000 0.455 40 G N -0.815 107.913 108.800 -0.119 0.000 2.422 40 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.218 40 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.218 40 G C 1.710 176.585 174.900 -0.042 0.000 1.146 40 G CA 0.931 45.997 45.100 -0.057 0.000 0.769 40 G HN 0.764 nan 8.290 nan 0.000 0.547 41 A N 0.757 123.546 122.820 -0.051 0.000 2.014 41 A HA 0.465 4.785 4.320 -0.000 0.000 0.218 41 A C 2.700 180.281 177.584 -0.005 0.000 1.163 41 A CA 1.783 53.805 52.037 -0.024 0.000 0.652 41 A CB -0.437 18.546 19.000 -0.028 0.000 0.808 41 A HN 0.634 nan 8.150 nan 0.000 0.449 42 A N -0.148 122.641 122.820 -0.053 0.000 1.897 42 A HA 0.064 4.383 4.320 -0.000 0.000 0.215 42 A C 2.108 179.738 177.584 0.077 0.000 1.181 42 A CA 1.274 53.305 52.037 -0.009 0.000 0.620 42 A CB -0.500 18.332 19.000 -0.279 0.000 0.821 42 A HN 0.437 nan 8.150 nan 0.000 0.443 43 L N -0.538 120.713 121.223 0.047 0.000 2.056 43 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 43 L C 2.479 179.403 176.870 0.090 0.000 1.078 43 L CA 0.814 55.737 54.840 0.138 0.000 0.749 43 L CB -0.417 41.715 42.059 0.123 0.000 0.901 43 L HN 0.353 nan 8.230 nan 0.000 0.433 44 L N -0.384 120.871 121.223 0.053 0.000 2.131 44 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 44 L C 2.670 179.571 176.870 0.052 0.000 1.092 44 L CA 1.532 56.398 54.840 0.043 0.000 0.759 44 L CB -0.449 41.625 42.059 0.026 0.000 0.903 44 L HN 0.426 nan 8.230 nan 0.000 0.435 45 S N -1.543 114.197 115.700 0.067 0.000 2.562 45 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 45 S C 0.850 175.503 174.600 0.089 0.000 0.975 45 S CA -0.064 58.182 58.200 0.077 0.000 0.918 45 S CB -0.114 63.142 63.200 0.094 0.000 0.772 45 S HN 0.207 nan 8.310 nan 0.000 0.531 46 M N 2.771 122.428 119.600 0.096 0.000 2.277 46 M HA 0.319 4.799 4.480 -0.000 0.000 0.350 46 M C -1.772 174.563 176.300 0.058 0.000 1.180 46 M CA -2.039 53.314 55.300 0.087 0.000 1.103 46 M CB 1.358 34.024 32.600 0.110 0.000 1.577 46 M HN -0.052 nan 8.290 nan 0.000 0.459 47 P HA 0.063 nan 4.420 nan 0.000 0.253 47 P C -0.646 176.662 177.300 0.014 0.000 1.260 47 P CA 0.379 63.497 63.100 0.029 0.000 0.800 47 P CB -0.213 31.505 31.700 0.030 0.000 1.162 48 V N -2.167 117.754 119.914 0.012 0.000 3.114 48 V HA 0.825 4.945 4.120 -0.000 0.000 0.308 48 V C -0.792 175.298 176.094 -0.007 0.000 1.168 48 V CA -1.305 60.989 62.300 -0.011 0.000 1.015 48 V CB 2.791 34.593 31.823 -0.034 0.000 1.050 48 V HN 0.196 nan 8.190 nan 0.000 0.433 49 R N 0.236 120.720 120.500 -0.026 0.000 2.795 49 R HA 0.633 4.973 4.340 -0.000 0.000 0.268 49 R C -0.576 175.693 176.300 -0.051 0.000 1.041 49 R CA -0.517 55.572 56.100 -0.018 0.000 0.927 49 R CB 1.073 31.375 30.300 0.004 0.000 1.235 49 R HN 0.641 nan 8.270 nan 0.000 0.463 50 T N 0.292 114.821 114.554 -0.041 0.000 2.934 50 T HA 0.214 4.564 4.350 -0.000 0.000 0.321 50 T C 1.335 175.995 174.700 -0.067 0.000 1.080 50 T CA 1.632 63.696 62.100 -0.061 0.000 1.132 50 T CB 0.327 69.177 68.868 -0.030 0.000 1.039 50 T HN 0.974 nan 8.240 nan 0.000 0.543 51 G N 2.171 110.918 108.800 -0.089 0.000 2.320 51 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 51 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 51 G C -0.097 174.744 174.900 -0.099 0.000 1.033 51 G CA 0.074 45.127 45.100 -0.079 0.000 0.620 51 G HN 0.727 nan 8.290 nan 0.000 0.517 52 D N 1.496 121.827 120.400 -0.115 0.000 2.357 52 D HA 0.492 5.131 4.640 -0.000 0.000 0.242 52 D C 0.920 177.107 176.300 -0.187 0.000 1.153 52 D CA 1.022 54.949 54.000 -0.121 0.000 0.918 52 D CB 0.926 41.663 40.800 -0.105 0.000 1.181 52 D HN 0.497 nan 8.370 nan 0.000 0.435 53 T N -1.899 112.565 114.554 -0.150 0.000 2.753 53 T HA 0.504 4.853 4.350 -0.000 0.000 0.297 53 T C -0.125 174.487 174.700 -0.147 0.000 0.981 53 T CA -0.871 61.127 62.100 -0.169 0.000 0.956 53 T CB 0.463 69.279 68.868 -0.086 0.000 0.936 53 T HN 0.024 nan 8.240 nan 0.000 0.463 54 V N 5.481 125.259 119.914 -0.226 0.000 2.472 54 V HA 0.549 4.669 4.120 -0.000 0.000 0.290 54 V C 0.145 176.280 176.094 0.068 0.000 1.037 54 V CA -0.903 61.339 62.300 -0.096 0.000 0.908 54 V CB 1.215 32.953 31.823 -0.142 0.000 0.985 54 V HN 1.061 nan 8.190 nan 0.000 0.454 55 N N 2.300 121.040 118.700 0.067 0.000 2.653 55 N HA 0.289 5.029 4.740 -0.000 0.000 0.294 55 N C 0.186 175.740 175.510 0.072 0.000 1.305 55 N CA -0.693 52.408 53.050 0.086 0.000 0.827 55 N CB 1.304 39.821 38.487 0.050 0.000 1.415 55 N HN 0.383 nan 8.380 nan 0.000 0.546 56 D N 0.098 120.532 120.400 0.056 0.000 2.190 56 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 56 D C 1.205 177.526 176.300 0.036 0.000 0.992 56 D CA 1.331 55.355 54.000 0.041 0.000 0.854 56 D CB 0.110 40.927 40.800 0.027 0.000 0.936 56 D HN 0.762 nan 8.370 nan 0.000 0.462 57 E N 0.566 120.785 120.200 0.032 0.000 2.072 57 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 57 E C 1.357 177.974 176.600 0.028 0.000 0.985 57 E CA 0.991 57.407 56.400 0.027 0.000 0.801 57 E CB 0.226 29.939 29.700 0.022 0.000 0.750 57 E HN 0.126 nan 8.360 nan 0.000 0.452 58 D N 0.481 120.897 120.400 0.027 0.000 2.144 58 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 58 D C 2.085 178.401 176.300 0.027 0.000 0.984 58 D CA 0.877 54.890 54.000 0.021 0.000 0.834 58 D CB -0.109 40.696 40.800 0.009 0.000 0.955 58 D HN 0.332 nan 8.370 nan 0.000 0.465 59 I N 0.878 121.471 120.570 0.038 0.000 2.286 59 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 59 I C 2.357 178.495 176.117 0.036 0.000 1.115 59 I CA 0.673 61.995 61.300 0.037 0.000 1.392 59 I CB -0.068 37.959 38.000 0.045 0.000 1.065 59 I HN -0.116 nan 8.210 nan 0.000 0.418 60 S N 0.876 116.601 115.700 0.041 0.000 2.368 60 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 60 S C 1.724 176.359 174.600 0.058 0.000 1.029 60 S CA 1.161 59.392 58.200 0.051 0.000 0.988 60 S CB -0.321 62.905 63.200 0.044 0.000 0.838 60 S HN 0.460 nan 8.310 nan 0.000 0.462 61 N N 1.331 120.059 118.700 0.046 0.000 2.120 61 N HA -0.069 4.670 4.740 -0.000 0.000 0.188 61 N C 1.813 177.357 175.510 0.056 0.000 1.024 61 N CA 1.554 54.633 53.050 0.049 0.000 0.852 61 N CB -1.013 37.495 38.487 0.036 0.000 1.003 61 N HN 0.347 nan 8.380 nan 0.000 0.424 62 T N 2.273 116.853 114.554 0.043 0.000 2.674 62 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 62 T C 2.180 176.906 174.700 0.043 0.000 1.039 62 T CA 0.801 62.923 62.100 0.037 0.000 1.150 62 T CB -0.271 68.604 68.868 0.013 0.000 0.864 62 T HN 0.162 nan 8.240 nan 0.000 0.427 63 I N 0.801 121.396 120.570 0.042 0.000 2.163 63 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 63 I C 2.814 179.030 176.117 0.165 0.000 1.085 63 I CA 1.518 62.849 61.300 0.052 0.000 1.347 63 I CB -0.382 37.670 38.000 0.087 0.000 1.044 63 I HN 0.137 nan 8.210 nan 0.000 0.408 64 R N 1.286 121.891 120.500 0.175 0.000 2.091 64 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 64 R C 2.322 178.738 176.300 0.193 0.000 1.136 64 R CA 1.727 57.950 56.100 0.205 0.000 0.959 64 R CB -0.310 30.065 30.300 0.125 0.000 0.856 64 R HN 0.365 nan 8.270 nan 0.000 0.437 65 A N 0.909 123.810 122.820 0.136 0.000 1.877 65 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 65 A C 2.210 179.889 177.584 0.157 0.000 1.186 65 A CA 1.323 53.434 52.037 0.124 0.000 0.620 65 A CB -0.568 18.486 19.000 0.091 0.000 0.822 65 A HN 0.362 nan 8.150 nan 0.000 0.443 66 L N -2.087 119.226 121.223 0.149 0.000 2.046 66 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 66 L C 2.546 179.597 176.870 0.302 0.000 1.077 66 L CA 1.491 56.451 54.840 0.200 0.000 0.747 66 L CB -0.616 41.465 42.059 0.037 0.000 0.896 66 L HN 0.431 nan 8.230 nan 0.000 0.432 67 F N 0.089 120.164 119.950 0.209 0.000 2.134 67 F HA -0.247 4.279 4.527 -0.000 0.000 0.299 67 F C 2.566 178.435 175.800 0.114 0.000 1.097 67 F CA 0.812 58.920 58.000 0.181 0.000 1.264 67 F CB -0.186 38.881 39.000 0.112 0.000 1.001 67 F HN 0.049 nan 8.300 nan 0.000 0.479 68 A N -0.284 122.712 122.820 0.294 0.000 2.225 68 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 68 A C 2.026 179.675 177.584 0.108 0.000 1.164 68 A CA 1.741 53.875 52.037 0.161 0.000 0.710 68 A CB -1.256 17.816 19.000 0.120 0.000 0.780 68 A HN 0.465 nan 8.150 nan 0.000 0.473 69 T N -4.272 110.348 114.554 0.111 0.000 2.951 69 T HA 0.296 4.646 4.350 -0.000 0.000 0.268 69 T C 1.691 176.375 174.700 -0.027 0.000 1.073 69 T CA 1.234 63.348 62.100 0.025 0.000 1.134 69 T CB -0.318 68.543 68.868 -0.012 0.000 0.884 69 T HN 1.593 nan 8.240 nan 0.000 0.479 70 G N 1.580 110.386 108.800 0.011 0.000 2.205 70 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.261 70 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.261 70 G C 0.967 175.797 174.900 -0.116 0.000 0.980 70 G CA 0.328 45.422 45.100 -0.010 0.000 0.632 70 G HN 0.508 nan 8.290 nan 0.000 0.533 71 N N -0.308 118.195 118.700 -0.328 0.000 2.409 71 N HA 0.115 4.855 4.740 -0.000 0.000 0.179 71 N C 0.195 175.274 175.510 -0.719 0.000 1.032 71 N CA 0.906 53.572 53.050 -0.641 0.000 0.898 71 N CB -0.062 37.775 38.487 -1.083 0.000 0.971 71 N HN 0.432 nan 8.380 nan 0.000 0.441 72 F N -0.033 119.953 119.950 0.060 0.000 2.492 72 F HA 0.265 4.792 4.527 -0.000 0.000 0.327 72 F C 1.550 177.443 175.800 0.155 0.000 1.079 72 F CA -1.259 56.769 58.000 0.047 0.000 0.967 72 F CB 1.426 40.372 39.000 -0.090 0.000 1.169 72 F HN -0.137 nan 8.300 nan 0.000 0.472 73 E N -0.026 120.373 120.200 0.331 0.000 2.472 73 E HA 0.067 4.416 4.350 -0.000 0.000 0.196 73 E C -0.862 175.943 176.600 0.342 0.000 1.033 73 E CA 0.329 56.897 56.400 0.280 0.000 0.886 73 E CB 0.453 30.254 29.700 0.169 0.000 0.944 73 E HN 0.599 nan 8.360 nan 0.000 0.492 74 D N -0.817 119.746 120.400 0.272 0.000 2.721 74 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 74 D C -1.895 174.261 176.300 -0.240 0.000 1.208 74 D CA -0.423 53.672 54.000 0.158 0.000 0.755 74 D CB 1.975 42.864 40.800 0.147 0.000 1.732 74 D HN -0.080 nan 8.370 nan 0.000 0.490 75 V N 4.024 123.615 119.914 -0.538 0.000 2.588 75 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 75 V C -0.315 175.625 176.094 -0.256 0.000 1.042 75 V CA -0.767 61.188 62.300 -0.575 0.000 0.877 75 V CB 1.881 33.149 31.823 -0.925 0.000 0.996 75 V HN 0.416 nan 8.190 nan 0.000 0.425 76 R N 3.072 123.455 120.500 -0.195 0.000 2.621 76 R HA 0.802 5.142 4.340 -0.000 0.000 0.292 76 R C -1.567 174.662 176.300 -0.119 0.000 0.969 76 R CA -0.693 55.344 56.100 -0.105 0.000 0.887 76 R CB 2.334 32.590 30.300 -0.074 0.000 1.180 76 R HN 0.465 nan 8.270 nan 0.000 0.450 77 V N 4.718 124.583 119.914 -0.082 0.000 2.567 77 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 77 V C -0.924 175.138 176.094 -0.053 0.000 1.047 77 V CA -0.848 61.403 62.300 -0.082 0.000 0.880 77 V CB 1.739 33.520 31.823 -0.071 0.000 1.009 77 V HN 0.641 nan 8.190 nan 0.000 0.429 78 L N 1.900 123.085 121.223 -0.063 0.000 2.424 78 L HA 0.751 5.091 4.340 -0.000 0.000 0.258 78 L C -0.387 176.430 176.870 -0.088 0.000 0.995 78 L CA -0.890 53.911 54.840 -0.066 0.000 0.821 78 L CB 1.690 43.706 42.059 -0.072 0.000 1.383 78 L HN 0.529 nan 8.230 nan 0.000 0.410 79 R N 0.985 121.387 120.500 -0.164 0.000 2.438 79 R HA 0.268 4.608 4.340 -0.000 0.000 0.287 79 R C -1.308 174.829 176.300 -0.272 0.000 1.077 79 R CA 0.002 55.896 56.100 -0.344 0.000 1.034 79 R CB 0.663 30.490 30.300 -0.787 0.000 0.993 79 R HN 0.888 nan 8.270 nan 0.000 0.459 80 D N 3.305 123.568 120.400 -0.228 0.000 2.346 80 D HA 0.294 4.934 4.640 -0.000 0.000 0.255 80 D C 0.575 176.786 176.300 -0.148 0.000 1.276 80 D CA 0.744 54.648 54.000 -0.159 0.000 0.941 80 D CB 0.881 41.616 40.800 -0.109 0.000 1.199 80 D HN 0.825 nan 8.370 nan 0.000 0.537 81 G N 4.219 112.918 108.800 -0.168 0.000 2.602 81 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.310 81 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.310 81 G C 0.682 175.538 174.900 -0.073 0.000 1.183 81 G CA 0.553 45.587 45.100 -0.110 0.000 0.979 81 G HN 0.520 nan 8.290 nan 0.000 0.545 82 D N 1.149 121.568 120.400 0.031 0.000 2.360 82 D HA 0.186 4.826 4.640 -0.000 0.000 0.210 82 D C 0.916 177.347 176.300 0.218 0.000 1.047 82 D CA 0.956 55.069 54.000 0.187 0.000 0.854 82 D CB 0.194 41.048 40.800 0.091 0.000 0.936 82 D HN 0.340 nan 8.370 nan 0.000 0.514 83 T N 1.706 116.287 114.554 0.046 0.000 2.817 83 T HA 0.257 4.606 4.350 -0.000 0.000 0.293 83 T C 0.018 174.733 174.700 0.023 0.000 0.964 83 T CA -0.517 61.535 62.100 -0.080 0.000 1.085 83 T CB 1.632 70.291 68.868 -0.349 0.000 0.921 83 T HN -0.100 nan 8.240 nan 0.000 0.502 84 L N 4.841 126.076 121.223 0.019 0.000 2.278 84 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 84 L C -0.781 176.014 176.870 -0.126 0.000 1.072 84 L CA -0.602 54.264 54.840 0.045 0.000 0.819 84 L CB 0.522 42.583 42.059 0.003 0.000 1.176 84 L HN 0.494 nan 8.230 nan 0.000 0.435 85 L N 6.548 127.701 121.223 -0.117 0.000 2.272 85 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 85 L C -0.900 175.852 176.870 -0.198 0.000 1.032 85 L CA -0.077 54.672 54.840 -0.151 0.000 0.810 85 L CB 1.482 43.487 42.059 -0.090 0.000 1.205 85 L HN 0.376 nan 8.230 nan 0.000 0.422 86 V N 5.702 125.421 119.914 -0.325 0.000 2.328 86 V HA 0.432 4.552 4.120 -0.000 0.000 0.278 86 V C -0.277 175.707 176.094 -0.184 0.000 1.021 86 V CA -0.530 61.577 62.300 -0.323 0.000 0.838 86 V CB 1.113 32.589 31.823 -0.579 0.000 0.999 86 V HN 0.747 nan 8.190 nan 0.000 0.447 87 Q N 3.821 123.530 119.800 -0.151 0.000 2.333 87 Q HA 0.693 5.033 4.340 -0.000 0.000 0.265 87 Q C -0.611 175.279 176.000 -0.183 0.000 0.989 87 Q CA -0.554 55.181 55.803 -0.112 0.000 0.842 87 Q CB 2.609 31.299 28.738 -0.079 0.000 1.262 87 Q HN 0.741 nan 8.270 nan 0.000 0.451 88 V N -0.434 119.362 119.914 -0.196 0.000 3.046 88 V HA 0.769 4.888 4.120 -0.000 0.000 0.316 88 V C -0.977 175.053 176.094 -0.107 0.000 1.104 88 V CA -1.053 61.054 62.300 -0.323 0.000 1.006 88 V CB 2.200 33.547 31.823 -0.793 0.000 1.058 88 V HN 0.549 nan 8.190 nan 0.000 0.440 89 K N 1.591 121.980 120.400 -0.017 0.000 2.621 89 K HA 0.446 4.765 4.320 -0.000 0.000 0.233 89 K C -0.304 176.440 176.600 0.240 0.000 0.972 89 K CA -0.155 56.190 56.287 0.097 0.000 0.988 89 K CB 0.848 33.394 32.500 0.076 0.000 1.187 89 K HN 0.914 nan 8.250 nan 0.000 0.471 90 E N 2.780 123.148 120.200 0.280 0.000 2.398 90 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 90 E C -0.095 176.578 176.600 0.122 0.000 1.046 90 E CA -0.373 56.187 56.400 0.267 0.000 0.908 90 E CB 0.623 30.432 29.700 0.182 0.000 0.963 90 E HN 0.300 nan 8.360 nan 0.000 0.431 91 R N 2.746 123.283 120.500 0.061 0.000 2.623 91 R HA 0.121 4.461 4.340 -0.000 0.000 0.271 91 R C -2.214 174.097 176.300 0.019 0.000 1.043 91 R CA -1.553 54.569 56.100 0.036 0.000 1.083 91 R CB -0.552 29.750 30.300 0.003 0.000 0.974 91 R HN 0.350 nan 8.270 nan 0.000 0.436 92 P HA 0.087 nan 4.420 nan 0.000 0.272 92 P C -0.348 176.950 177.300 -0.004 0.000 1.230 92 P CA -0.095 63.011 63.100 0.009 0.000 0.788 92 P CB 0.523 32.228 31.700 0.009 0.000 0.949 93 T N 1.954 116.504 114.554 -0.008 0.000 2.845 93 T HA 0.399 4.749 4.350 -0.000 0.000 0.288 93 T C 0.390 175.081 174.700 -0.015 0.000 0.980 93 T CA -0.327 61.764 62.100 -0.015 0.000 1.071 93 T CB -0.084 68.774 68.868 -0.016 0.000 0.941 93 T HN 0.179 nan 8.240 nan 0.000 0.487 94 I N 3.309 123.868 120.570 -0.019 0.000 2.363 94 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 94 I C 1.339 177.442 176.117 -0.024 0.000 1.075 94 I CA -0.339 60.947 61.300 -0.023 0.000 1.333 94 I CB 0.870 38.855 38.000 -0.024 0.000 1.415 94 I HN 0.762 nan 8.210 nan 0.000 0.502 95 A N 5.081 127.886 122.820 -0.025 0.000 1.975 95 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 95 A C 0.850 178.416 177.584 -0.030 0.000 1.170 95 A CA 0.887 52.910 52.037 -0.023 0.000 0.656 95 A CB 0.039 19.027 19.000 -0.020 0.000 0.821 95 A HN 0.717 nan 8.150 nan 0.000 0.449 96 S N -1.516 114.158 115.700 -0.043 0.000 2.542 96 S HA 0.660 5.130 4.470 -0.000 0.000 0.276 96 S C -1.122 173.418 174.600 -0.100 0.000 1.148 96 S CA -0.646 57.518 58.200 -0.059 0.000 0.886 96 S CB 0.745 63.915 63.200 -0.050 0.000 1.109 96 S HN 0.236 nan 8.310 nan 0.000 0.458 97 I N 2.081 122.562 120.570 -0.149 0.000 2.406 97 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 97 I C -0.553 175.307 176.117 -0.428 0.000 0.999 97 I CA -0.422 60.702 61.300 -0.293 0.000 1.124 97 I CB 2.271 40.077 38.000 -0.323 0.000 1.289 97 I HN 0.683 nan 8.210 nan 0.000 0.441 98 T N 5.964 120.253 114.554 -0.442 0.000 2.824 98 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 98 T C -0.666 173.814 174.700 -0.366 0.000 0.993 98 T CA -0.418 61.481 62.100 -0.335 0.000 0.967 98 T CB 0.846 69.644 68.868 -0.117 0.000 0.960 98 T HN 0.116 nan 8.240 nan 0.000 0.441 99 F N 1.824 121.857 119.950 0.139 0.000 2.411 99 F HA 0.632 5.158 4.527 -0.000 0.000 0.352 99 F C 0.800 176.706 175.800 0.176 0.000 1.123 99 F CA -0.782 57.367 58.000 0.249 0.000 1.044 99 F CB 1.598 40.679 39.000 0.134 0.000 1.135 99 F HN 0.421 nan 8.300 nan 0.000 0.461 100 S N 1.837 117.785 115.700 0.413 0.000 2.532 100 S HA 0.650 5.120 4.470 -0.000 0.000 0.299 100 S C 0.409 175.191 174.600 0.304 0.000 1.105 100 S CA 0.221 58.576 58.200 0.258 0.000 1.018 100 S CB 1.375 64.670 63.200 0.158 0.000 1.021 100 S HN 1.226 nan 8.310 nan 0.000 0.483 101 G N 3.969 112.878 108.800 0.181 0.000 2.213 101 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 101 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 101 G C -0.166 174.797 174.900 0.105 0.000 0.992 101 G CA 0.086 45.280 45.100 0.156 0.000 0.632 101 G HN 1.147 nan 8.290 nan 0.000 0.511 102 N N -0.154 118.555 118.700 0.016 0.000 2.515 102 N HA 0.674 5.414 4.740 -0.000 0.000 0.279 102 N C 0.727 176.200 175.510 -0.062 0.000 1.164 102 N CA 0.006 52.984 53.050 -0.119 0.000 0.982 102 N CB 1.058 39.265 38.487 -0.467 0.000 1.170 102 N HN 0.532 nan 8.380 nan 0.000 0.474 103 K N -0.982 119.391 120.400 -0.046 0.000 2.826 103 K HA 0.184 4.503 4.320 -0.000 0.000 0.187 103 K C 0.936 177.505 176.600 -0.051 0.000 1.662 103 K CA -0.327 55.936 56.287 -0.040 0.000 1.307 103 K CB -0.094 32.398 32.500 -0.013 0.000 1.792 103 K HN 0.310 nan 8.250 nan 0.000 0.618 104 S N 1.111 116.794 115.700 -0.029 0.000 2.383 104 S HA 0.043 4.512 4.470 -0.000 0.000 0.227 104 S C 0.734 175.250 174.600 -0.140 0.000 1.026 104 S CA 0.647 58.816 58.200 -0.051 0.000 0.981 104 S CB 0.097 63.299 63.200 0.003 0.000 0.818 104 S HN 0.145 nan 8.310 nan 0.000 0.472 105 V N 2.555 122.350 119.914 -0.198 0.000 2.448 105 V HA 0.302 4.422 4.120 -0.000 0.000 0.295 105 V C -0.094 175.834 176.094 -0.277 0.000 1.025 105 V CA -0.901 61.194 62.300 -0.343 0.000 0.859 105 V CB 1.721 33.142 31.823 -0.671 0.000 0.988 105 V HN 0.162 nan 8.190 nan 0.000 0.431 106 K N 2.412 122.678 120.400 -0.223 0.000 2.126 106 K HA 0.226 4.546 4.320 -0.000 0.000 0.257 106 K C 0.501 176.958 176.600 -0.238 0.000 1.007 106 K CA -0.684 55.494 56.287 -0.182 0.000 0.928 106 K CB 0.761 33.193 32.500 -0.114 0.000 1.013 106 K HN 0.565 nan 8.250 nan 0.000 0.473 107 D N 1.750 122.044 120.400 -0.175 0.000 2.160 107 D HA -0.218 4.422 4.640 -0.000 0.000 0.189 107 D C 1.172 177.337 176.300 -0.225 0.000 1.003 107 D CA 1.676 55.569 54.000 -0.178 0.000 0.846 107 D CB -0.094 40.756 40.800 0.083 0.000 0.949 107 D HN 0.510 nan 8.370 nan 0.000 0.446 108 D N -0.345 119.999 120.400 -0.093 0.000 2.149 108 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 108 D C 2.097 178.337 176.300 -0.101 0.000 0.990 108 D CA 0.765 54.729 54.000 -0.060 0.000 0.839 108 D CB -0.148 40.634 40.800 -0.031 0.000 0.948 108 D HN 0.206 nan 8.370 nan 0.000 0.460 109 M N 0.085 119.611 119.600 -0.123 0.000 2.175 109 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 109 M C 2.466 178.720 176.300 -0.076 0.000 1.063 109 M CA 0.743 56.008 55.300 -0.058 0.000 1.119 109 M CB -0.911 31.677 32.600 -0.022 0.000 1.377 109 M HN 0.045 nan 8.290 nan 0.000 0.415 110 L N -0.324 120.724 121.223 -0.291 0.000 2.093 110 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 110 L C 2.594 179.224 176.870 -0.399 0.000 1.085 110 L CA 1.059 55.634 54.840 -0.441 0.000 0.755 110 L CB -0.689 40.741 42.059 -1.047 0.000 0.904 110 L HN 0.323 nan 8.230 nan 0.000 0.435 111 K N 0.302 120.492 120.400 -0.349 0.000 2.026 111 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 111 K C 2.176 178.792 176.600 0.028 0.000 1.048 111 K CA 1.646 58.005 56.287 0.121 0.000 0.929 111 K CB -0.053 32.563 32.500 0.193 0.000 0.713 111 K HN 0.258 nan 8.250 nan 0.000 0.439 112 Q N 0.587 120.353 119.800 -0.057 0.000 2.061 112 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 112 Q C 2.114 178.026 176.000 -0.146 0.000 0.984 112 Q CA 1.835 57.590 55.803 -0.080 0.000 0.846 112 Q CB -0.192 28.496 28.738 -0.084 0.000 0.902 112 Q HN 0.406 nan 8.270 nan 0.000 0.421 113 N N 0.186 118.727 118.700 -0.266 0.000 2.149 113 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 113 N C 1.721 177.093 175.510 -0.230 0.000 1.019 113 N CA 1.116 53.899 53.050 -0.445 0.000 0.857 113 N CB -0.090 37.834 38.487 -0.938 0.000 0.997 113 N HN 0.298 nan 8.380 nan 0.000 0.426 114 L N 0.524 121.696 121.223 -0.086 0.000 2.131 114 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 114 L C 2.292 179.157 176.870 -0.008 0.000 1.087 114 L CA 0.681 55.523 54.840 0.004 0.000 0.767 114 L CB -0.364 41.773 42.059 0.131 0.000 0.917 114 L HN 0.152 nan 8.230 nan 0.000 0.441 115 E N 0.551 120.743 120.200 -0.012 0.000 2.077 115 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 115 E C 2.085 178.662 176.600 -0.037 0.000 0.989 115 E CA 1.232 57.622 56.400 -0.016 0.000 0.800 115 E CB -0.093 29.598 29.700 -0.016 0.000 0.746 115 E HN 0.456 nan 8.360 nan 0.000 0.452 116 A N 0.260 123.042 122.820 -0.064 0.000 2.239 116 A HA -0.004 4.316 4.320 -0.000 0.000 0.209 116 A C 1.844 179.393 177.584 -0.058 0.000 1.171 116 A CA 0.686 52.683 52.037 -0.066 0.000 0.768 116 A CB 0.088 19.033 19.000 -0.091 0.000 0.790 116 A HN 0.091 nan 8.150 nan 0.000 0.478 117 S N -1.212 114.457 115.700 -0.053 0.000 2.601 117 S HA 0.412 4.881 4.470 -0.000 0.000 0.244 117 S C 1.108 175.694 174.600 -0.022 0.000 1.001 117 S CA 0.770 58.947 58.200 -0.040 0.000 0.984 117 S CB -0.662 62.510 63.200 -0.045 0.000 0.842 117 S HN 1.640 nan 8.310 nan 0.000 0.474 118 G N 0.559 109.347 108.800 -0.020 0.000 2.153 118 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.252 118 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.252 118 G C -0.079 174.816 174.900 -0.008 0.000 0.994 118 G CA 0.361 45.452 45.100 -0.015 0.000 0.698 118 G HN 0.758 nan 8.290 nan 0.000 0.521 119 V N 0.774 120.688 119.914 -0.001 0.000 2.407 119 V HA 0.882 5.002 4.120 -0.000 0.000 0.291 119 V C 0.249 176.355 176.094 0.019 0.000 1.018 119 V CA -0.098 62.208 62.300 0.010 0.000 0.842 119 V CB 1.515 33.352 31.823 0.024 0.000 0.996 119 V HN 0.950 nan 8.190 nan 0.000 0.426 120 R N 2.677 123.183 120.500 0.009 0.000 2.664 120 R HA 0.589 4.929 4.340 -0.000 0.000 0.260 120 R C -1.708 174.592 176.300 -0.001 0.000 1.062 120 R CA -0.916 55.192 56.100 0.013 0.000 0.902 120 R CB 1.439 31.745 30.300 0.010 0.000 1.258 120 R HN 0.253 nan 8.270 nan 0.000 0.465 121 V N 2.583 122.496 119.914 -0.002 0.000 2.681 121 V HA 0.189 4.308 4.120 -0.000 0.000 0.306 121 V C 1.624 177.710 176.094 -0.013 0.000 1.077 121 V CA 2.224 64.516 62.300 -0.013 0.000 1.224 121 V CB 0.463 32.279 31.823 -0.012 0.000 0.879 121 V HN 1.143 nan 8.190 nan 0.000 0.494 122 G N 3.382 112.172 108.800 -0.016 0.000 2.254 122 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.225 122 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.225 122 G C 0.140 175.027 174.900 -0.021 0.000 1.003 122 G CA 0.037 45.127 45.100 -0.017 0.000 0.622 122 G HN 0.606 nan 8.290 nan 0.000 0.507 123 E N 0.745 120.933 120.200 -0.021 0.000 2.292 123 E HA 0.629 4.979 4.350 -0.000 0.000 0.258 123 E C 0.024 176.609 176.600 -0.026 0.000 1.115 123 E CA -0.278 56.106 56.400 -0.025 0.000 0.929 123 E CB 1.053 30.739 29.700 -0.022 0.000 1.161 123 E HN 0.179 nan 8.360 nan 0.000 0.453 124 S N 0.634 116.315 115.700 -0.032 0.000 2.562 124 S HA 0.261 4.731 4.470 -0.000 0.000 0.275 124 S C -0.153 174.437 174.600 -0.018 0.000 1.281 124 S CA -0.591 57.591 58.200 -0.029 0.000 1.045 124 S CB 0.421 63.594 63.200 -0.046 0.000 0.962 124 S HN 0.265 nan 8.310 nan 0.000 0.503 125 L N 3.439 124.656 121.223 -0.010 0.000 2.257 125 L HA 0.385 4.724 4.340 -0.000 0.000 0.290 125 L C -0.377 176.497 176.870 0.005 0.000 1.044 125 L CA -0.317 54.521 54.840 -0.004 0.000 0.810 125 L CB 0.845 42.901 42.059 -0.005 0.000 1.193 125 L HN 0.488 nan 8.230 nan 0.000 0.425 126 D N 4.605 125.009 120.400 0.007 0.000 2.402 126 D HA 0.090 4.730 4.640 -0.000 0.000 0.235 126 D C 1.025 177.334 176.300 0.014 0.000 1.226 126 D CA 0.012 54.022 54.000 0.017 0.000 0.918 126 D CB 0.579 41.387 40.800 0.013 0.000 1.043 126 D HN 0.572 nan 8.370 nan 0.000 0.506 127 R N 1.381 121.894 120.500 0.020 0.000 2.261 127 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 127 R C 1.730 178.036 176.300 0.011 0.000 1.141 127 R CA 1.631 57.740 56.100 0.015 0.000 1.001 127 R CB -0.241 30.072 30.300 0.022 0.000 0.866 127 R HN 0.518 nan 8.270 nan 0.000 0.468 128 T N -2.866 111.695 114.554 0.011 0.000 3.035 128 T HA -0.060 4.290 4.350 -0.000 0.000 0.259 128 T C 1.894 176.593 174.700 -0.001 0.000 1.078 128 T CA 1.138 63.241 62.100 0.004 0.000 1.132 128 T CB -0.078 68.789 68.868 -0.001 0.000 0.900 128 T HN 0.268 nan 8.240 nan 0.000 0.480 129 T N 0.350 114.904 114.554 -0.000 0.000 3.160 129 T HA 0.186 4.536 4.350 -0.000 0.000 0.257 129 T C 1.809 176.507 174.700 -0.003 0.000 1.147 129 T CA -0.209 61.889 62.100 -0.002 0.000 1.064 129 T CB -0.675 68.192 68.868 -0.001 0.000 0.949 129 T HN 0.211 nan 8.240 nan 0.000 0.526 130 I N 2.677 123.245 120.570 -0.004 0.000 2.087 130 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 130 I C 3.068 179.178 176.117 -0.012 0.000 1.054 130 I CA 1.762 63.057 61.300 -0.009 0.000 1.311 130 I CB -1.830 36.163 38.000 -0.012 0.000 1.024 130 I HN 0.431 nan 8.210 nan 0.000 0.402 131 A N 0.448 123.261 122.820 -0.012 0.000 1.986 131 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 131 A C 1.957 179.535 177.584 -0.009 0.000 1.171 131 A CA 2.169 54.198 52.037 -0.013 0.000 0.640 131 A CB -0.662 18.333 19.000 -0.009 0.000 0.811 131 A HN 0.448 nan 8.150 nan 0.000 0.451 132 D N -0.110 120.287 120.400 -0.005 0.000 2.144 132 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 132 D C 1.848 178.149 176.300 0.002 0.000 0.978 132 D CA 1.107 55.106 54.000 -0.001 0.000 0.833 132 D CB -0.321 40.479 40.800 -0.000 0.000 0.961 132 D HN 0.560 nan 8.370 nan 0.000 0.470 133 I N 1.172 121.743 120.570 0.002 0.000 2.226 133 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 133 I C 2.209 178.334 176.117 0.013 0.000 1.100 133 I CA 1.108 62.416 61.300 0.014 0.000 1.374 133 I CB -0.222 37.787 38.000 0.015 0.000 1.057 133 I HN -0.027 nan 8.210 nan 0.000 0.413 134 E N 0.712 120.905 120.200 -0.013 0.000 2.077 134 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 134 E C 2.053 178.637 176.600 -0.026 0.000 0.989 134 E CA 1.119 57.495 56.400 -0.041 0.000 0.800 134 E CB -0.067 29.596 29.700 -0.061 0.000 0.746 134 E HN 0.208 nan 8.360 nan 0.000 0.452 135 K N 0.874 121.265 120.400 -0.014 0.000 2.062 135 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 135 K C 2.010 178.605 176.600 -0.008 0.000 1.051 135 K CA 1.439 57.718 56.287 -0.012 0.000 0.941 135 K CB -0.665 31.835 32.500 0.000 0.000 0.719 135 K HN 0.142 nan 8.250 nan 0.000 0.440 136 G N 0.577 109.383 108.800 0.010 0.000 2.432 136 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 136 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 136 G C 1.476 176.413 174.900 0.063 0.000 1.135 136 G CA 0.939 46.051 45.100 0.019 0.000 0.767 136 G HN 0.288 nan 8.290 nan 0.000 0.550 137 L N -0.255 121.035 121.223 0.110 0.000 2.068 137 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 137 L C 2.853 179.896 176.870 0.288 0.000 1.076 137 L CA 0.882 55.883 54.840 0.268 0.000 0.753 137 L CB -0.366 41.884 42.059 0.319 0.000 0.910 137 L HN 0.236 nan 8.230 nan 0.000 0.439 138 E N 0.131 120.388 120.200 0.095 0.000 2.160 138 E HA -0.243 4.106 4.350 -0.000 0.000 0.195 138 E C 1.549 177.984 176.600 -0.274 0.000 0.991 138 E CA 1.386 57.766 56.400 -0.033 0.000 0.810 138 E CB -0.043 29.598 29.700 -0.098 0.000 0.742 138 E HN 0.466 nan 8.360 nan 0.000 0.466 139 D N 0.108 120.324 120.400 -0.308 0.000 2.162 139 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 139 D C 1.541 177.688 176.300 -0.254 0.000 0.967 139 D CA 0.481 54.117 54.000 -0.605 0.000 0.840 139 D CB -0.400 40.281 40.800 -0.199 0.000 0.972 139 D HN 0.151 nan 8.370 nan 0.000 0.482 140 F N 0.186 120.033 119.950 -0.172 0.000 2.192 140 F HA -0.330 4.197 4.527 -0.000 0.000 0.301 140 F C 1.875 177.553 175.800 -0.203 0.000 1.079 140 F CA 0.995 58.911 58.000 -0.139 0.000 1.303 140 F CB -0.056 38.874 39.000 -0.116 0.000 1.024 140 F HN -0.033 nan 8.300 nan 0.000 0.494 141 Y N -0.781 119.361 120.300 -0.264 0.000 2.483 141 Y HA -0.266 4.284 4.550 -0.000 0.000 0.291 141 Y C 1.813 177.527 175.900 -0.310 0.000 1.143 141 Y CA 1.188 59.080 58.100 -0.348 0.000 1.289 141 Y CB -0.566 37.758 38.460 -0.227 0.000 0.983 141 Y HN 0.135 nan 8.280 nan 0.000 0.556 142 Y N -0.893 119.269 120.300 -0.230 0.000 2.333 142 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 142 Y C 2.639 178.322 175.900 -0.362 0.000 1.144 142 Y CA 0.766 58.568 58.100 -0.497 0.000 1.228 142 Y CB -1.289 37.008 38.460 -0.272 0.000 0.985 142 Y HN 0.160 nan 8.280 nan 0.000 0.542 143 S N -0.307 115.325 115.700 -0.113 0.000 2.547 143 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 143 S C 1.280 175.769 174.600 -0.184 0.000 0.980 143 S CA 0.903 59.030 58.200 -0.121 0.000 0.941 143 S CB -0.931 62.194 63.200 -0.126 0.000 0.763 143 S HN 0.237 nan 8.310 nan 0.000 0.532 144 V N -3.715 116.053 119.914 -0.242 0.000 3.166 144 V HA 0.750 4.870 4.120 -0.000 0.000 0.332 144 V C 1.059 177.094 176.094 -0.100 0.000 1.434 144 V CA -0.181 62.005 62.300 -0.190 0.000 1.121 144 V CB -0.632 31.024 31.823 -0.278 0.000 1.062 144 V HN 0.671 nan 8.190 nan 0.000 0.489 145 G N 0.996 109.736 108.800 -0.100 0.000 2.149 145 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.235 145 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.235 145 G C -0.075 174.853 174.900 0.048 0.000 1.018 145 G CA 0.421 45.544 45.100 0.039 0.000 0.728 145 G HN 0.656 nan 8.290 nan 0.000 0.508 146 K N -0.232 120.100 120.400 -0.113 0.000 2.507 146 K HA 0.503 4.822 4.320 -0.000 0.000 0.253 146 K C -0.367 176.224 176.600 -0.016 0.000 0.969 146 K CA -0.843 55.471 56.287 0.044 0.000 0.908 146 K CB 0.975 33.555 32.500 0.133 0.000 1.127 146 K HN 0.189 nan 8.250 nan 0.000 0.437 147 Y N 0.017 120.459 120.300 0.237 0.000 2.555 147 Y HA 0.111 4.660 4.550 -0.000 0.000 0.259 147 Y C 0.876 176.936 175.900 0.267 0.000 1.179 147 Y CA -0.240 58.073 58.100 0.354 0.000 1.230 147 Y CB 1.070 39.574 38.460 0.073 0.000 1.146 147 Y HN 0.411 nan 8.280 nan 0.000 0.526 148 S N -0.479 115.364 115.700 0.239 0.000 2.819 148 S HA 0.442 4.911 4.470 -0.000 0.000 0.249 148 S C 0.847 175.467 174.600 0.033 0.000 1.030 148 S CA -0.343 57.938 58.200 0.135 0.000 1.052 148 S CB 0.068 63.332 63.200 0.106 0.000 1.017 148 S HN 0.276 nan 8.310 nan 0.000 0.576 149 A N 2.457 125.259 122.820 -0.030 0.000 2.483 149 A HA 0.574 4.894 4.320 -0.000 0.000 0.238 149 A C 0.547 178.051 177.584 -0.133 0.000 1.070 149 A CA -0.130 51.796 52.037 -0.186 0.000 0.770 149 A CB 0.164 18.880 19.000 -0.472 0.000 1.008 149 A HN 0.515 nan 8.150 nan 0.000 0.497 150 S N 0.391 116.001 115.700 -0.149 0.000 2.557 150 S HA 0.661 5.131 4.470 -0.000 0.000 0.291 150 S C -0.901 173.585 174.600 -0.189 0.000 1.116 150 S CA -0.655 57.472 58.200 -0.122 0.000 0.992 150 S CB 1.352 64.505 63.200 -0.078 0.000 1.028 150 S HN 0.861 nan 8.310 nan 0.000 0.484 151 V N 2.316 122.098 119.914 -0.220 0.000 2.555 151 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 151 V C -0.502 175.437 176.094 -0.257 0.000 1.038 151 V CA -0.674 61.401 62.300 -0.376 0.000 0.887 151 V CB 1.829 33.400 31.823 -0.421 0.000 0.991 151 V HN 0.941 nan 8.190 nan 0.000 0.434 152 K N 3.420 123.657 120.400 -0.271 0.000 2.502 152 K HA 0.772 5.092 4.320 -0.000 0.000 0.254 152 K C -0.522 175.988 176.600 -0.150 0.000 0.947 152 K CA -0.222 55.968 56.287 -0.160 0.000 0.834 152 K CB 1.575 34.009 32.500 -0.110 0.000 1.112 152 K HN 0.877 nan 8.250 nan 0.000 0.427 153 A N 3.498 126.253 122.820 -0.108 0.000 2.328 153 A HA 0.566 4.886 4.320 -0.000 0.000 0.284 153 A C -0.831 176.718 177.584 -0.058 0.000 1.160 153 A CA -0.566 51.422 52.037 -0.081 0.000 0.818 153 A CB 0.623 19.588 19.000 -0.060 0.000 1.087 153 A HN 0.457 nan 8.150 nan 0.000 0.504 154 V N 4.377 124.260 119.914 -0.052 0.000 2.376 154 V HA 0.287 4.406 4.120 -0.000 0.000 0.287 154 V C -0.358 175.714 176.094 -0.036 0.000 1.015 154 V CA -0.456 61.821 62.300 -0.039 0.000 0.834 154 V CB 1.363 33.166 31.823 -0.034 0.000 1.001 154 V HN 0.633 nan 8.190 nan 0.000 0.428 155 V N 4.116 124.013 119.914 -0.028 0.000 2.370 155 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 155 V C 0.400 176.483 176.094 -0.019 0.000 1.029 155 V CA -0.162 62.123 62.300 -0.025 0.000 0.870 155 V CB 1.730 33.542 31.823 -0.019 0.000 0.984 155 V HN 0.877 nan 8.190 nan 0.000 0.451 156 T N 7.945 122.487 114.554 -0.020 0.000 2.772 156 T HA 0.384 4.733 4.350 -0.000 0.000 0.288 156 T C -2.572 172.120 174.700 -0.012 0.000 0.994 156 T CA -1.142 60.949 62.100 -0.015 0.000 0.951 156 T CB 1.667 70.525 68.868 -0.017 0.000 0.933 156 T HN 0.492 nan 8.240 nan 0.000 0.447 157 P HA 0.276 nan 4.420 nan 0.000 0.271 157 P C -0.763 176.535 177.300 -0.004 0.000 1.220 157 P CA -0.256 62.841 63.100 -0.004 0.000 0.768 157 P CB 0.905 32.605 31.700 0.000 0.000 0.848 158 L N 4.335 125.555 121.223 -0.004 0.000 2.260 158 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 158 L C -1.945 174.924 176.870 -0.001 0.000 1.015 158 L CA -2.606 52.232 54.840 -0.004 0.000 0.826 158 L CB 1.748 43.803 42.059 -0.007 0.000 1.373 158 L HN 0.235 nan 8.230 nan 0.000 0.450 159 P HA 0.195 nan 4.420 nan 0.000 0.276 159 P C -0.865 176.436 177.300 0.001 0.000 1.252 159 P CA -0.311 62.789 63.100 0.001 0.000 0.802 159 P CB 0.723 32.423 31.700 -0.000 0.000 1.035 160 R N -0.560 119.942 120.500 0.003 0.000 3.423 160 R HA -0.215 4.125 4.340 -0.000 0.000 0.271 160 R C 0.133 176.436 176.300 0.006 0.000 1.093 160 R CA 0.572 56.675 56.100 0.004 0.000 0.730 160 R CB -2.838 27.462 30.300 0.001 0.000 1.190 160 R HN 0.644 nan 8.270 nan 0.000 0.437 161 N N 0.529 119.234 118.700 0.009 0.000 2.686 161 N HA -0.224 4.516 4.740 -0.000 0.000 0.261 161 N C -0.890 174.624 175.510 0.007 0.000 1.001 161 N CA 1.494 54.551 53.050 0.013 0.000 0.764 161 N CB 0.009 38.509 38.487 0.022 0.000 0.898 161 N HN 0.401 nan 8.380 nan 0.000 0.544 162 R N -0.653 119.849 120.500 0.002 0.000 2.902 162 R HA 0.819 5.158 4.340 -0.000 0.000 0.258 162 R C -0.734 175.562 176.300 -0.006 0.000 1.071 162 R CA -0.984 55.114 56.100 -0.003 0.000 1.024 162 R CB 1.939 32.235 30.300 -0.006 0.000 1.184 162 R HN 0.004 nan 8.270 nan 0.000 0.492 163 V N 0.598 120.505 119.914 -0.011 0.000 2.932 163 V HA 0.131 4.250 4.120 -0.000 0.000 0.307 163 V C -1.544 174.536 176.094 -0.024 0.000 1.147 163 V CA -0.755 61.536 62.300 -0.015 0.000 0.951 163 V CB 2.659 34.475 31.823 -0.012 0.000 1.031 163 V HN 0.834 nan 8.190 nan 0.000 0.426 164 D N 3.742 124.126 120.400 -0.027 0.000 2.256 164 D HA 0.524 5.164 4.640 -0.000 0.000 0.240 164 D C -0.961 175.310 176.300 -0.048 0.000 1.062 164 D CA -0.355 53.622 54.000 -0.039 0.000 0.832 164 D CB 1.698 42.477 40.800 -0.035 0.000 1.135 164 D HN 0.387 nan 8.370 nan 0.000 0.484 165 L N 4.005 125.187 121.223 -0.069 0.000 2.280 165 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 165 L C -0.994 175.807 176.870 -0.114 0.000 1.023 165 L CA -0.403 54.390 54.840 -0.079 0.000 0.819 165 L CB 0.868 42.881 42.059 -0.076 0.000 1.212 165 L HN 0.410 nan 8.230 nan 0.000 0.420 166 K N 5.394 125.742 120.400 -0.086 0.000 2.323 166 K HA 0.655 4.975 4.320 -0.000 0.000 0.259 166 K C -1.707 174.856 176.600 -0.061 0.000 0.947 166 K CA -0.535 55.702 56.287 -0.082 0.000 0.819 166 K CB 1.092 33.563 32.500 -0.047 0.000 1.109 166 K HN 0.720 nan 8.250 nan 0.000 0.429 167 L N 4.587 125.794 121.223 -0.026 0.000 2.305 167 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 167 L C -0.805 176.062 176.870 -0.006 0.000 1.013 167 L CA -1.194 53.614 54.840 -0.053 0.000 0.819 167 L CB 1.842 43.930 42.059 0.048 0.000 1.227 167 L HN 0.345 nan 8.230 nan 0.000 0.417 168 V N 3.733 123.556 119.914 -0.150 0.000 2.407 168 V HA 0.409 4.528 4.120 -0.000 0.000 0.278 168 V C -0.363 175.612 176.094 -0.198 0.000 1.037 168 V CA -0.288 61.992 62.300 -0.033 0.000 0.900 168 V CB 1.160 32.966 31.823 -0.028 0.000 0.983 168 V HN 0.345 nan 8.190 nan 0.000 0.459 169 F N 2.693 122.653 119.950 0.017 0.000 2.480 169 F HA 0.571 5.098 4.527 -0.000 0.000 0.329 169 F C 0.484 176.239 175.800 -0.075 0.000 1.091 169 F CA -0.683 57.289 58.000 -0.046 0.000 0.972 169 F CB 1.739 40.717 39.000 -0.037 0.000 1.150 169 F HN 0.353 nan 8.300 nan 0.000 0.467 170 Q N 2.767 122.587 119.800 0.034 0.000 2.558 170 Q HA 0.187 4.527 4.340 -0.000 0.000 0.252 170 Q C 0.315 176.264 176.000 -0.085 0.000 1.015 170 Q CA -0.198 55.598 55.803 -0.011 0.000 0.720 170 Q CB 1.443 30.166 28.738 -0.026 0.000 1.215 170 Q HN 0.783 nan 8.270 nan 0.000 0.500 171 E N 1.508 121.648 120.200 -0.101 0.000 2.209 171 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 171 E C 0.913 177.445 176.600 -0.115 0.000 0.993 171 E CA 0.762 57.034 56.400 -0.214 0.000 0.819 171 E CB 0.054 29.702 29.700 -0.087 0.000 0.745 171 E HN 0.857 nan 8.360 nan 0.000 0.477 172 G N 0.628 109.401 108.800 -0.045 0.000 2.698 172 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.233 172 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.233 172 G C 0.080 174.993 174.900 0.022 0.000 1.352 172 G CA -0.223 44.874 45.100 -0.004 0.000 0.879 172 G HN 0.508 nan 8.290 nan 0.000 0.567 173 V N -1.975 117.965 119.914 0.043 0.000 2.785 173 V HA 0.797 4.917 4.120 -0.000 0.000 0.300 173 V C 0.745 176.888 176.094 0.081 0.000 1.062 173 V CA 0.292 62.624 62.300 0.053 0.000 1.029 173 V CB 1.375 33.227 31.823 0.049 0.000 1.024 173 V HN 1.461 nan 8.190 nan 0.000 0.477 174 S N 2.467 118.211 115.700 0.073 0.000 2.601 174 S HA 0.749 5.219 4.470 -0.000 0.000 0.271 174 S C 0.161 174.826 174.600 0.108 0.000 1.305 174 S CA 0.030 58.287 58.200 0.095 0.000 1.022 174 S CB 1.307 64.543 63.200 0.060 0.000 0.940 174 S HN 1.527 nan 8.310 nan 0.000 0.525 175 A N 2.119 125.037 122.820 0.163 0.000 2.342 175 A HA 0.612 4.932 4.320 -0.000 0.000 0.323 175 A C -0.223 177.395 177.584 0.056 0.000 1.125 175 A CA -0.923 51.175 52.037 0.103 0.000 0.785 175 A CB 0.598 19.657 19.000 0.098 0.000 1.221 175 A HN 0.849 nan 8.150 nan 0.000 0.463 176 E N 2.640 122.836 120.200 -0.007 0.000 2.204 176 E HA 0.569 4.919 4.350 -0.000 0.000 0.276 176 E C -0.955 175.585 176.600 -0.099 0.000 0.974 176 E CA -0.691 55.689 56.400 -0.033 0.000 0.815 176 E CB 1.157 30.838 29.700 -0.031 0.000 1.119 176 E HN 0.532 nan 8.360 nan 0.000 0.393 177 I N 3.524 124.030 120.570 -0.107 0.000 2.664 177 I HA -0.128 4.042 4.170 -0.000 0.000 0.284 177 I C 1.125 177.114 176.117 -0.213 0.000 1.154 177 I CA 0.058 61.256 61.300 -0.171 0.000 1.402 177 I CB 0.572 38.494 38.000 -0.130 0.000 1.395 177 I HN 0.597 nan 8.210 nan 0.000 0.545 178 Q N 4.859 124.434 119.800 -0.374 0.000 2.250 178 Q HA 0.092 4.432 4.340 -0.000 0.000 0.200 178 Q C 0.363 176.120 176.000 -0.405 0.000 0.941 178 Q CA 0.815 56.356 55.803 -0.437 0.000 0.872 178 Q CB 0.417 28.707 28.738 -0.746 0.000 0.965 178 Q HN 0.717 nan 8.270 nan 0.000 0.480 179 Q N -0.648 118.883 119.800 -0.448 0.000 2.479 179 Q HA 0.546 4.885 4.340 -0.000 0.000 0.276 179 Q C -2.003 173.933 176.000 -0.106 0.000 0.989 179 Q CA -0.300 55.384 55.803 -0.198 0.000 0.864 179 Q CB 1.924 30.615 28.738 -0.078 0.000 1.444 179 Q HN 0.204 nan 8.270 nan 0.000 0.388 180 I N 3.056 123.620 120.570 -0.010 0.000 2.607 180 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 180 I C -1.771 174.389 176.117 0.071 0.000 1.129 180 I CA -0.601 60.713 61.300 0.023 0.000 1.042 180 I CB 1.723 39.734 38.000 0.019 0.000 1.242 180 I HN 0.659 nan 8.210 nan 0.000 0.421 181 N N 8.040 126.780 118.700 0.067 0.000 2.319 181 N HA 0.595 5.335 4.740 -0.000 0.000 0.305 181 N C -1.217 174.336 175.510 0.072 0.000 1.103 181 N CA -0.466 52.626 53.050 0.070 0.000 0.815 181 N CB 2.808 41.329 38.487 0.058 0.000 1.288 181 N HN 0.461 nan 8.380 nan 0.000 0.493 182 I N 1.288 121.902 120.570 0.072 0.000 2.433 182 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 182 I C -0.570 175.566 176.117 0.031 0.000 1.001 182 I CA -0.947 60.393 61.300 0.067 0.000 1.119 182 I CB 2.047 40.103 38.000 0.093 0.000 1.289 182 I HN 0.003 nan 8.210 nan 0.000 0.438 183 V N 4.804 124.724 119.914 0.009 0.000 2.407 183 V HA 0.675 4.795 4.120 -0.000 0.000 0.291 183 V C 0.609 176.668 176.094 -0.058 0.000 1.018 183 V CA -0.097 62.195 62.300 -0.014 0.000 0.842 183 V CB 1.154 32.976 31.823 -0.001 0.000 0.996 183 V HN 1.102 nan 8.190 nan 0.000 0.426 184 G N 3.833 112.557 108.800 -0.127 0.000 2.183 184 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.168 184 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.168 184 G C -0.087 174.563 174.900 -0.416 0.000 1.008 184 G CA -0.132 44.825 45.100 -0.238 0.000 0.677 184 G HN 0.775 nan 8.290 nan 0.000 0.498 185 N N 0.470 118.981 118.700 -0.314 0.000 2.426 185 N HA 0.459 5.198 4.740 -0.000 0.000 0.257 185 N C 0.263 175.640 175.510 -0.223 0.000 1.002 185 N CA -0.375 52.588 53.050 -0.144 0.000 0.942 185 N CB 0.984 39.517 38.487 0.077 0.000 1.112 185 N HN 0.246 nan 8.380 nan 0.000 0.499 186 H N 1.955 121.118 119.070 0.155 0.000 2.657 186 H HA 0.225 4.781 4.556 -0.000 0.000 0.262 186 H C 1.608 176.973 175.328 0.062 0.000 0.965 186 H CA 0.781 56.886 56.048 0.096 0.000 1.184 186 H CB 0.008 29.818 29.762 0.080 0.000 1.443 186 H HN 0.712 nan 8.280 nan 0.000 0.462 187 A N 1.086 124.018 122.820 0.187 0.000 1.972 187 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 187 A C 0.171 177.481 177.584 -0.457 0.000 1.169 187 A CA 1.053 53.038 52.037 -0.087 0.000 0.635 187 A CB -0.387 18.611 19.000 -0.003 0.000 0.810 187 A HN 0.125 nan 8.150 nan 0.000 0.446 188 F N -2.028 117.959 119.950 0.063 0.000 2.551 188 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 188 F C 0.491 176.289 175.800 -0.003 0.000 1.089 188 F CA -0.740 57.260 58.000 -0.000 0.000 0.915 188 F CB 1.623 40.558 39.000 -0.109 0.000 1.186 188 F HN -0.169 nan 8.300 nan 0.000 0.456 189 T N 0.424 115.065 114.554 0.145 0.000 2.913 189 T HA 0.110 4.460 4.350 -0.000 0.000 0.297 189 T C 1.264 175.991 174.700 0.044 0.000 1.029 189 T CA -0.014 62.133 62.100 0.079 0.000 1.104 189 T CB 0.890 69.788 68.868 0.051 0.000 0.964 189 T HN 0.769 nan 8.240 nan 0.000 0.532 190 T N 3.864 118.437 114.554 0.032 0.000 2.737 190 T HA -0.142 4.207 4.350 -0.000 0.000 0.269 190 T C 1.221 175.899 174.700 -0.036 0.000 1.040 190 T CA 2.209 64.314 62.100 0.008 0.000 1.142 190 T CB -0.392 68.493 68.868 0.028 0.000 0.861 190 T HN 0.730 nan 8.240 nan 0.000 0.456 191 D N 0.475 120.861 120.400 -0.023 0.000 2.149 191 D HA -0.045 4.594 4.640 -0.000 0.000 0.201 191 D C 2.124 178.378 176.300 -0.077 0.000 0.972 191 D CA 0.776 54.751 54.000 -0.043 0.000 0.835 191 D CB -0.199 40.591 40.800 -0.017 0.000 0.966 191 D HN 0.362 nan 8.370 nan 0.000 0.476 192 E N 1.059 121.230 120.200 -0.048 0.000 2.031 192 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 192 E C 1.860 178.371 176.600 -0.149 0.000 0.994 192 E CA 1.058 57.441 56.400 -0.030 0.000 0.800 192 E CB -0.448 29.290 29.700 0.064 0.000 0.752 192 E HN 0.280 nan 8.360 nan 0.000 0.447 193 L N 0.143 121.169 121.223 -0.328 0.000 2.017 193 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 193 L C 2.696 179.051 176.870 -0.857 0.000 1.073 193 L CA 1.337 55.786 54.840 -0.651 0.000 0.745 193 L CB -0.461 41.309 42.059 -0.480 0.000 0.894 193 L HN 0.213 nan 8.230 nan 0.000 0.432 194 I N -0.175 120.016 120.570 -0.631 0.000 2.493 194 I HA -0.246 3.923 4.170 -0.000 0.000 0.254 194 I C 2.722 178.576 176.117 -0.439 0.000 1.160 194 I CA 1.270 62.173 61.300 -0.661 0.000 1.445 194 I CB -0.327 37.604 38.000 -0.116 0.000 1.086 194 I HN 0.369 nan 8.210 nan 0.000 0.433 195 S N 0.102 115.620 115.700 -0.302 0.000 2.440 195 S HA -0.242 4.228 4.470 -0.000 0.000 0.238 195 S C 1.574 175.962 174.600 -0.354 0.000 1.010 195 S CA 1.288 59.332 58.200 -0.260 0.000 0.972 195 S CB -0.647 62.401 63.200 -0.253 0.000 0.774 195 S HN 0.541 nan 8.310 nan 0.000 0.501 196 H N -0.550 118.303 119.070 -0.361 0.000 2.539 196 H HA 0.360 4.916 4.556 -0.000 0.000 0.269 196 H C 0.461 175.759 175.328 -0.050 0.000 0.980 196 H CA 0.258 56.178 56.048 -0.215 0.000 1.152 196 H CB -0.114 29.508 29.762 -0.234 0.000 1.407 196 H HN 0.428 nan 8.280 nan 0.000 0.564 197 F N -0.158 119.812 119.950 0.034 0.000 2.797 197 F HA 0.113 4.639 4.527 -0.000 0.000 0.302 197 F C 1.398 177.195 175.800 -0.004 0.000 1.130 197 F CA 0.218 58.227 58.000 0.014 0.000 1.387 197 F CB 0.044 39.043 39.000 -0.001 0.000 1.107 197 F HN 0.073 nan 8.300 nan 0.000 0.577 198 Q N 1.029 120.905 119.800 0.126 0.000 2.297 198 Q HA 0.247 4.587 4.340 -0.000 0.000 0.265 198 Q C 0.431 176.452 176.000 0.036 0.000 0.904 198 Q CA 0.118 55.955 55.803 0.057 0.000 0.969 198 Q CB -0.265 28.475 28.738 0.003 0.000 1.115 198 Q HN 0.075 nan 8.270 nan 0.000 0.433 199 L N -1.661 119.600 121.223 0.064 0.000 7.692 199 L HA -0.385 3.954 4.340 -0.000 0.000 0.063 199 L C 0.446 177.332 176.870 0.027 0.000 1.303 199 L CA 1.307 56.175 54.840 0.046 0.000 1.475 199 L CB -1.047 41.028 42.059 0.027 0.000 2.877 199 L HN 0.440 nan 8.230 nan 0.000 1.176 216 K N 0.152 120.552 120.400 -0.001 0.000 2.828 216 K HA 0.149 4.469 4.320 -0.000 0.000 0.299 216 K C -0.858 175.748 176.600 0.009 0.000 2.714 216 K CA 0.305 56.599 56.287 0.010 0.000 1.435 216 K CB -0.251 32.265 32.500 0.026 0.000 3.131 216 K HN 0.743 nan 8.250 nan 0.000 0.496 217 Q N 1.696 121.507 119.800 0.019 0.000 2.317 217 Q HA 0.265 4.604 4.340 -0.000 0.000 0.229 217 Q C -0.770 175.216 176.000 -0.023 0.000 0.984 217 Q CA -0.128 55.679 55.803 0.008 0.000 0.911 217 Q CB 1.205 29.963 28.738 0.033 0.000 1.217 217 Q HN 0.036 nan 8.270 nan 0.000 0.501 218 K N 1.324 121.707 120.400 -0.028 0.000 2.107 218 K HA 0.134 4.454 4.320 -0.000 0.000 0.251 218 K C 0.757 177.316 176.600 -0.069 0.000 1.012 218 K CA -0.124 56.144 56.287 -0.031 0.000 0.920 218 K CB 0.421 32.910 32.500 -0.018 0.000 1.033 218 K HN 0.711 nan 8.250 nan 0.000 0.478 219 L N 1.419 122.613 121.223 -0.050 0.000 1.990 219 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 219 L C 1.817 178.633 176.870 -0.090 0.000 1.072 219 L CA 2.148 56.934 54.840 -0.091 0.000 0.755 219 L CB -0.519 41.538 42.059 -0.005 0.000 0.889 219 L HN 0.895 nan 8.230 nan 0.000 0.432 220 A N -0.248 122.556 122.820 -0.027 0.000 1.927 220 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 220 A C 2.240 179.809 177.584 -0.025 0.000 1.185 220 A CA 2.050 54.080 52.037 -0.011 0.000 0.639 220 A CB -1.332 17.668 19.000 0.001 0.000 0.820 220 A HN 0.588 nan 8.150 nan 0.000 0.451 221 G N -0.795 107.981 108.800 -0.039 0.000 2.403 221 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 221 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 221 G C 1.137 176.009 174.900 -0.048 0.000 1.154 221 G CA 1.098 46.185 45.100 -0.022 0.000 0.784 221 G HN 0.454 nan 8.290 nan 0.000 0.538 222 D N 0.539 120.824 120.400 -0.191 0.000 2.092 222 D HA -0.092 4.548 4.640 -0.000 0.000 0.193 222 D C 2.524 178.670 176.300 -0.258 0.000 0.994 222 D CA 0.532 54.232 54.000 -0.500 0.000 0.828 222 D CB -0.309 39.848 40.800 -1.071 0.000 0.963 222 D HN 0.100 nan 8.370 nan 0.000 0.450 223 L N 1.043 122.174 121.223 -0.153 0.000 2.042 223 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 223 L C 2.300 179.223 176.870 0.089 0.000 1.076 223 L CA 1.449 56.291 54.840 0.003 0.000 0.749 223 L CB -0.972 41.096 42.059 0.014 0.000 0.893 223 L HN 0.132 nan 8.230 nan 0.000 0.432 224 E N -1.146 119.092 120.200 0.063 0.000 2.077 224 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 224 E C 1.930 178.595 176.600 0.109 0.000 0.989 224 E CA 1.714 58.165 56.400 0.085 0.000 0.800 224 E CB 0.068 29.804 29.700 0.059 0.000 0.746 224 E HN 0.439 nan 8.360 nan 0.000 0.452 225 T N 1.432 116.067 114.554 0.135 0.000 2.777 225 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 225 T C 1.828 176.646 174.700 0.196 0.000 1.040 225 T CA 0.924 63.135 62.100 0.185 0.000 1.141 225 T CB -0.218 68.828 68.868 0.296 0.000 0.868 225 T HN 0.171 nan 8.240 nan 0.000 0.444 226 L N 0.620 122.008 121.223 0.275 0.000 1.989 226 L HA -0.150 4.189 4.340 -0.000 0.000 0.211 226 L C 2.865 179.754 176.870 0.031 0.000 1.071 226 L CA 1.627 56.603 54.840 0.227 0.000 0.749 226 L CB -0.281 41.988 42.059 0.350 0.000 0.890 226 L HN 0.170 nan 8.230 nan 0.000 0.431 227 R N -0.727 119.825 120.500 0.087 0.000 2.083 227 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 227 R C 2.278 178.535 176.300 -0.070 0.000 1.137 227 R CA 2.091 58.202 56.100 0.018 0.000 0.951 227 R CB -0.209 30.254 30.300 0.271 0.000 0.851 227 R HN 0.325 nan 8.270 nan 0.000 0.434 228 S N -0.231 115.482 115.700 0.022 0.000 2.382 228 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 228 S C 1.467 176.027 174.600 -0.067 0.000 1.027 228 S CA 1.224 59.429 58.200 0.008 0.000 0.991 228 S CB -0.481 62.734 63.200 0.026 0.000 0.823 228 S HN 0.438 nan 8.310 nan 0.000 0.469 229 Y N 0.965 121.120 120.300 -0.241 0.000 2.114 229 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 229 Y C 2.007 177.598 175.900 -0.515 0.000 1.165 229 Y CA 1.637 59.472 58.100 -0.441 0.000 1.148 229 Y CB -0.425 37.666 38.460 -0.615 0.000 0.972 229 Y HN 0.244 nan 8.280 nan 0.000 0.504 230 Y N -0.742 119.323 120.300 -0.391 0.000 2.220 230 Y HA -0.160 4.389 4.550 -0.000 0.000 0.291 230 Y C 2.291 178.219 175.900 0.046 0.000 1.129 230 Y CA 1.419 59.325 58.100 -0.323 0.000 1.161 230 Y CB -0.432 37.542 38.460 -0.809 0.000 0.997 230 Y HN 0.049 nan 8.280 nan 0.000 0.522 231 L N -0.331 120.981 121.223 0.147 0.000 2.275 231 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 231 L C 1.161 178.160 176.870 0.215 0.000 1.119 231 L CA 1.016 56.024 54.840 0.280 0.000 0.790 231 L CB -0.310 41.902 42.059 0.255 0.000 0.919 231 L HN 0.200 nan 8.230 nan 0.000 0.443 232 D N -0.070 120.352 120.400 0.036 0.000 2.348 232 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 232 D C 1.526 177.804 176.300 -0.036 0.000 0.998 232 D CA 0.658 54.632 54.000 -0.044 0.000 0.873 232 D CB 0.204 40.922 40.800 -0.137 0.000 0.925 232 D HN 0.251 nan 8.370 nan 0.000 0.524 233 R N -0.622 119.899 120.500 0.035 0.000 2.586 233 R HA 0.320 4.660 4.340 -0.000 0.000 0.336 233 R C 0.861 177.251 176.300 0.150 0.000 1.060 233 R CA 0.209 56.366 56.100 0.095 0.000 1.079 233 R CB 0.928 31.290 30.300 0.104 0.000 1.317 233 R HN 0.032 nan 8.270 nan 0.000 0.568 234 G N 0.418 109.346 108.800 0.213 0.000 2.157 234 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.239 234 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.239 234 G C -0.262 174.703 174.900 0.108 0.000 0.982 234 G CA -0.353 44.855 45.100 0.180 0.000 0.650 234 G HN 0.357 nan 8.290 nan 0.000 0.527 235 Y N 0.944 121.443 120.300 0.332 0.000 2.636 235 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 235 Y C 1.893 177.919 175.900 0.210 0.000 1.286 235 Y CA 0.135 58.457 58.100 0.370 0.000 1.688 235 Y CB 0.257 39.026 38.460 0.515 0.000 1.662 235 Y HN 0.294 nan 8.280 nan 0.000 0.465 236 A N 1.285 124.118 122.820 0.023 0.000 2.070 236 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 236 A C 2.196 179.628 177.584 -0.253 0.000 1.159 236 A CA 1.238 52.990 52.037 -0.474 0.000 0.656 236 A CB -0.029 18.362 19.000 -1.016 0.000 0.800 236 A HN 0.471 nan 8.150 nan 0.000 0.453 237 R N -1.821 118.658 120.500 -0.034 0.000 2.334 237 R HA 0.182 4.522 4.340 -0.000 0.000 0.216 237 R C 0.031 176.390 176.300 0.097 0.000 0.905 237 R CA -0.552 55.555 56.100 0.011 0.000 1.064 237 R CB -0.779 29.571 30.300 0.083 0.000 1.046 237 R HN 0.531 nan 8.270 nan 0.000 0.508 238 F N 2.390 122.384 119.950 0.074 0.000 2.635 238 F HA -0.043 4.484 4.527 -0.000 0.000 0.379 238 F C 0.287 176.061 175.800 -0.044 0.000 1.094 238 F CA 0.714 58.709 58.000 -0.009 0.000 1.300 238 F CB 0.331 39.337 39.000 0.011 0.000 1.035 238 F HN -0.071 nan 8.300 nan 0.000 0.581 239 N N 6.304 124.313 118.700 -1.153 0.000 2.371 239 N HA 0.261 5.001 4.740 -0.000 0.000 0.280 239 N C -1.583 173.366 175.510 -0.935 0.000 1.084 239 N CA -0.601 51.974 53.050 -0.791 0.000 0.892 239 N CB 1.546 39.825 38.487 -0.347 0.000 1.653 239 N HN 0.650 nan 8.380 nan 0.000 0.480 240 I N 3.272 123.505 120.570 -0.562 0.000 2.269 240 I HA 0.086 4.256 4.170 -0.000 0.000 0.293 240 I C 0.806 176.808 176.117 -0.192 0.000 1.106 240 I CA -0.491 60.620 61.300 -0.315 0.000 1.248 240 I CB 0.679 38.626 38.000 -0.088 0.000 1.444 240 I HN 0.457 nan 8.210 nan 0.000 0.497 241 D N 3.511 123.800 120.400 -0.186 0.000 2.117 241 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 241 D C 0.782 177.042 176.300 -0.067 0.000 0.982 241 D CA 1.235 55.166 54.000 -0.116 0.000 0.828 241 D CB 0.264 41.000 40.800 -0.107 0.000 0.967 241 D HN 0.591 nan 8.370 nan 0.000 0.464 242 S N -1.752 113.914 115.700 -0.056 0.000 2.567 242 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 242 S C -1.001 173.586 174.600 -0.021 0.000 1.152 242 S CA -0.884 57.298 58.200 -0.029 0.000 0.835 242 S CB 2.431 65.618 63.200 -0.022 0.000 1.115 242 S HN -0.111 nan 8.310 nan 0.000 0.459 243 T N 2.121 116.669 114.554 -0.010 0.000 2.890 243 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 243 T C -1.196 173.495 174.700 -0.014 0.000 0.993 243 T CA -0.575 61.519 62.100 -0.010 0.000 0.979 243 T CB 1.373 70.237 68.868 -0.005 0.000 0.967 243 T HN 0.657 nan 8.240 nan 0.000 0.441 244 Q N 1.923 121.712 119.800 -0.018 0.000 2.278 244 Q HA 0.655 4.995 4.340 -0.000 0.000 0.257 244 Q C -0.826 175.149 176.000 -0.043 0.000 0.928 244 Q CA -0.808 54.981 55.803 -0.024 0.000 0.932 244 Q CB 1.882 30.612 28.738 -0.014 0.000 1.221 244 Q HN 0.383 nan 8.270 nan 0.000 0.434 245 V N 2.170 122.040 119.914 -0.073 0.000 2.443 245 V HA 0.332 4.452 4.120 -0.000 0.000 0.293 245 V C -0.619 175.399 176.094 -0.127 0.000 1.021 245 V CA -0.645 61.574 62.300 -0.135 0.000 0.848 245 V CB 1.893 33.573 31.823 -0.239 0.000 0.998 245 V HN 0.722 nan 8.190 nan 0.000 0.424 246 S N 5.651 121.307 115.700 -0.075 0.000 2.433 246 S HA 0.592 5.061 4.470 -0.000 0.000 0.310 246 S C -0.407 174.169 174.600 -0.039 0.000 1.097 246 S CA -0.443 57.731 58.200 -0.042 0.000 1.103 246 S CB 1.286 64.481 63.200 -0.008 0.000 0.992 246 S HN 0.598 nan 8.310 nan 0.000 0.469 247 L N 4.061 125.241 121.223 -0.070 0.000 2.305 247 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 247 L C 0.968 177.844 176.870 0.009 0.000 1.085 247 L CA -0.475 54.328 54.840 -0.063 0.000 0.813 247 L CB 1.180 43.204 42.059 -0.058 0.000 1.157 247 L HN 0.754 nan 8.230 nan 0.000 0.436 248 T N 1.062 115.643 114.554 0.045 0.000 2.856 248 T HA 0.142 4.492 4.350 -0.000 0.000 0.306 248 T C -1.770 172.949 174.700 0.031 0.000 1.062 248 T CA -1.276 60.862 62.100 0.064 0.000 1.083 248 T CB 0.729 69.655 68.868 0.097 0.000 0.984 248 T HN 0.432 nan 8.240 nan 0.000 0.542 249 P HA -0.115 nan 4.420 nan 0.000 0.217 249 P C 1.112 178.425 177.300 0.021 0.000 1.148 249 P CA 1.256 64.365 63.100 0.016 0.000 0.828 249 P CB -0.040 31.666 31.700 0.009 0.000 0.783 250 D N -1.225 119.191 120.400 0.026 0.000 2.340 250 D HA -0.043 4.596 4.640 -0.000 0.000 0.220 250 D C 0.300 176.618 176.300 0.030 0.000 1.039 250 D CA 0.078 54.093 54.000 0.025 0.000 0.866 250 D CB -0.681 40.133 40.800 0.024 0.000 0.913 250 D HN 0.057 nan 8.370 nan 0.000 0.523 251 K N -0.261 120.158 120.400 0.033 0.000 3.130 251 K HA -0.219 4.101 4.320 -0.000 0.000 0.282 251 K C 0.552 177.179 176.600 0.045 0.000 1.145 251 K CA 0.898 57.210 56.287 0.041 0.000 0.831 251 K CB -1.237 31.297 32.500 0.056 0.000 1.226 251 K HN 0.305 nan 8.250 nan 0.000 0.478 252 K N -0.086 120.331 120.400 0.029 0.000 2.374 252 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 252 K C 0.821 177.420 176.600 -0.000 0.000 1.040 252 K CA 0.521 56.823 56.287 0.025 0.000 1.085 252 K CB 1.345 33.857 32.500 0.021 0.000 0.873 252 K HN 0.288 nan 8.250 nan 0.000 0.539 253 G N 1.596 110.384 108.800 -0.020 0.000 2.660 253 G HA2 0.654 4.614 3.960 -0.000 0.000 0.294 253 G HA3 0.654 4.614 3.960 -0.000 0.000 0.294 253 G C -1.178 173.648 174.900 -0.123 0.000 1.369 253 G CA -0.764 44.289 45.100 -0.079 0.000 0.912 253 G HN 0.139 nan 8.290 nan 0.000 0.479 254 I N -2.303 118.127 120.570 -0.234 0.000 2.769 254 I HA 0.691 4.861 4.170 -0.000 0.000 0.298 254 I C -1.854 174.058 176.117 -0.341 0.000 1.128 254 I CA -1.417 59.731 61.300 -0.254 0.000 1.031 254 I CB 2.513 40.253 38.000 -0.433 0.000 1.235 254 I HN 0.365 nan 8.210 nan 0.000 0.423 255 Y N 3.763 123.973 120.300 -0.149 0.000 2.335 255 Y HA 0.682 5.232 4.550 -0.000 0.000 0.338 255 Y C -0.201 175.634 175.900 -0.110 0.000 0.977 255 Y CA -0.749 57.290 58.100 -0.101 0.000 1.114 255 Y CB 2.137 40.552 38.460 -0.075 0.000 1.182 255 Y HN 0.322 nan 8.280 nan 0.000 0.463 256 V N 2.904 122.814 119.914 -0.007 0.000 2.555 256 V HA 0.607 4.726 4.120 -0.000 0.000 0.302 256 V C -0.392 175.709 176.094 0.012 0.000 1.038 256 V CA -0.760 61.525 62.300 -0.026 0.000 0.887 256 V CB 2.028 33.805 31.823 -0.076 0.000 0.991 256 V HN 0.791 nan 8.190 nan 0.000 0.434 257 T N 3.441 117.998 114.554 0.006 0.000 2.879 257 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 257 T C -0.647 174.057 174.700 0.005 0.000 0.993 257 T CA -0.444 61.665 62.100 0.016 0.000 0.975 257 T CB 1.655 70.533 68.868 0.017 0.000 0.981 257 T HN 0.373 nan 8.240 nan 0.000 0.439 258 V N 4.343 124.267 119.914 0.017 0.000 2.409 258 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 258 V C -0.353 175.742 176.094 0.002 0.000 1.020 258 V CA -1.099 61.208 62.300 0.012 0.000 0.848 258 V CB 1.432 33.278 31.823 0.039 0.000 0.990 258 V HN 0.778 nan 8.190 nan 0.000 0.430 259 N N 5.902 124.587 118.700 -0.024 0.000 2.437 259 N HA 0.590 5.329 4.740 -0.000 0.000 0.259 259 N C -0.519 174.933 175.510 -0.096 0.000 0.983 259 N CA -0.198 52.824 53.050 -0.046 0.000 0.937 259 N CB 2.340 40.803 38.487 -0.040 0.000 1.122 259 N HN 0.827 nan 8.380 nan 0.000 0.499 260 I N -1.892 118.603 120.570 -0.124 0.000 2.957 260 I HA 0.617 4.787 4.170 -0.000 0.000 0.310 260 I C -0.381 175.589 176.117 -0.244 0.000 1.063 260 I CA -0.679 60.472 61.300 -0.249 0.000 1.033 260 I CB 2.339 40.199 38.000 -0.232 0.000 1.230 260 I HN 0.007 nan 8.210 nan 0.000 0.447 261 T N 2.522 116.863 114.554 -0.354 0.000 2.815 261 T HA 0.310 4.659 4.350 -0.000 0.000 0.289 261 T C 0.439 175.006 174.700 -0.221 0.000 1.000 261 T CA -0.309 61.667 62.100 -0.207 0.000 0.958 261 T CB 1.636 70.409 68.868 -0.159 0.000 0.944 261 T HN 0.723 nan 8.240 nan 0.000 0.442 262 E N 2.324 122.493 120.200 -0.052 0.000 2.033 262 E HA 0.276 4.626 4.350 -0.000 0.000 0.189 262 E C 1.281 178.072 176.600 0.318 0.000 0.979 262 E CA 0.438 56.889 56.400 0.085 0.000 0.802 262 E CB -0.005 29.801 29.700 0.178 0.000 0.763 262 E HN 0.939 nan 8.360 nan 0.000 0.449 263 G N 1.432 110.405 108.800 0.288 0.000 2.782 263 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.228 263 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.228 263 G C -0.808 174.354 174.900 0.438 0.000 1.372 263 G CA -0.187 45.109 45.100 0.327 0.000 0.862 263 G HN 0.150 nan 8.290 nan 0.000 0.547 264 D N 0.146 120.734 120.400 0.315 0.000 2.478 264 D HA 0.448 5.088 4.640 -0.000 0.000 0.263 264 D C 0.620 176.837 176.300 -0.138 0.000 1.153 264 D CA -0.293 53.752 54.000 0.077 0.000 1.038 264 D CB 0.565 41.265 40.800 -0.166 0.000 1.120 264 D HN 0.519 nan 8.370 nan 0.000 0.564 265 Q N -0.195 119.360 119.800 -0.408 0.000 2.259 265 Q HA 0.312 4.652 4.340 -0.000 0.000 0.249 265 Q C -1.088 174.654 176.000 -0.430 0.000 0.914 265 Q CA -0.232 55.279 55.803 -0.487 0.000 0.904 265 Q CB 0.951 29.430 28.738 -0.432 0.000 1.213 265 Q HN 0.334 nan 8.270 nan 0.000 0.428 266 Y N 0.754 120.982 120.300 -0.118 0.000 2.446 266 Y HA 0.345 4.895 4.550 -0.000 0.000 0.345 266 Y C -0.267 175.651 175.900 0.030 0.000 0.984 266 Y CA -0.986 57.092 58.100 -0.037 0.000 1.058 266 Y CB 1.522 39.946 38.460 -0.061 0.000 1.220 266 Y HN 0.337 nan 8.280 nan 0.000 0.455 267 K N 2.157 122.648 120.400 0.151 0.000 2.183 267 K HA 0.397 4.717 4.320 -0.000 0.000 0.274 267 K C -1.329 175.366 176.600 0.158 0.000 1.009 267 K CA -0.652 55.705 56.287 0.117 0.000 0.888 267 K CB 0.849 33.379 32.500 0.051 0.000 1.078 267 K HN 0.507 nan 8.250 nan 0.000 0.459 268 L N 3.275 124.585 121.223 0.146 0.000 2.315 268 L HA 0.170 4.510 4.340 -0.000 0.000 0.283 268 L C 0.775 177.694 176.870 0.083 0.000 1.089 268 L CA 0.811 55.733 54.840 0.136 0.000 0.833 268 L CB 0.632 42.751 42.059 0.100 0.000 1.170 268 L HN 0.813 nan 8.230 nan 0.000 0.442 269 S N 2.340 118.087 115.700 0.079 0.000 2.511 269 S HA 0.575 5.045 4.470 -0.000 0.000 0.214 269 S C 0.579 175.204 174.600 0.041 0.000 0.997 269 S CA 0.208 58.440 58.200 0.053 0.000 0.908 269 S CB 0.137 63.369 63.200 0.053 0.000 0.803 269 S HN 0.901 nan 8.310 nan 0.000 0.504 270 G N -0.100 108.727 108.800 0.045 0.000 2.489 270 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 270 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 270 G C -2.103 172.817 174.900 0.034 0.000 1.487 270 G CA -0.502 44.618 45.100 0.033 0.000 0.795 270 G HN 0.394 nan 8.290 nan 0.000 0.513 271 V N 0.786 120.715 119.914 0.024 0.000 2.525 271 V HA 0.500 4.619 4.120 -0.000 0.000 0.299 271 V C -0.600 175.504 176.094 0.016 0.000 1.034 271 V CA -0.743 61.569 62.300 0.021 0.000 0.863 271 V CB 1.574 33.404 31.823 0.011 0.000 0.999 271 V HN 0.772 nan 8.190 nan 0.000 0.423 272 E N 3.247 123.458 120.200 0.017 0.000 2.158 272 E HA 0.636 4.986 4.350 -0.000 0.000 0.271 272 E C -1.169 175.437 176.600 0.010 0.000 0.911 272 E CA -0.614 55.793 56.400 0.013 0.000 0.767 272 E CB 2.991 32.699 29.700 0.013 0.000 1.120 272 E HN 0.407 nan 8.360 nan 0.000 0.405 273 V N 2.658 122.576 119.914 0.006 0.000 2.540 273 V HA 0.686 4.805 4.120 -0.000 0.000 0.302 273 V C -0.902 175.192 176.094 -0.000 0.000 1.035 273 V CA -0.130 62.172 62.300 0.003 0.000 0.873 273 V CB 1.508 33.332 31.823 0.001 0.000 0.992 273 V HN 0.859 nan 8.190 nan 0.000 0.428 274 S N 4.321 120.020 115.700 -0.002 0.000 2.671 274 S HA 1.057 5.527 4.470 -0.000 0.000 0.277 274 S C -0.077 174.518 174.600 -0.008 0.000 1.165 274 S CA -0.025 58.172 58.200 -0.005 0.000 0.822 274 S CB 1.506 64.705 63.200 -0.002 0.000 1.150 274 S HN 2.362 nan 8.310 nan 0.000 0.479 275 G N 0.957 109.751 108.800 -0.010 0.000 2.255 275 G HA2 0.080 4.040 3.960 -0.000 0.000 0.216 275 G HA3 0.080 4.040 3.960 -0.000 0.000 0.216 275 G C -1.826 173.064 174.900 -0.018 0.000 1.307 275 G CA -0.752 44.341 45.100 -0.011 0.000 1.162 275 G HN 0.887 nan 8.290 nan 0.000 0.494 276 N N 1.346 120.032 118.700 -0.024 0.000 2.678 276 N HA 0.517 5.257 4.740 -0.000 0.000 0.231 276 N C 1.055 176.525 175.510 -0.067 0.000 1.038 276 N CA -0.290 52.740 53.050 -0.033 0.000 0.932 276 N CB 0.834 39.309 38.487 -0.020 0.000 1.176 276 N HN 0.456 nan 8.380 nan 0.000 0.511 277 L N 0.962 122.150 121.223 -0.059 0.000 2.627 277 L HA 0.228 4.568 4.340 -0.000 0.000 0.233 277 L C 1.024 177.850 176.870 -0.074 0.000 1.144 277 L CA -0.222 54.577 54.840 -0.069 0.000 0.892 277 L CB -0.422 41.616 42.059 -0.034 0.000 1.039 277 L HN 0.533 nan 8.230 nan 0.000 0.442 278 A N 0.608 123.372 122.820 -0.094 0.000 2.748 278 A HA -0.165 4.155 4.320 -0.000 0.000 0.297 278 A C 1.421 179.014 177.584 0.015 0.000 1.508 278 A CA 0.756 52.764 52.037 -0.048 0.000 0.799 278 A CB -1.977 16.841 19.000 -0.302 0.000 1.011 278 A HN 1.046 nan 8.150 nan 0.000 0.500 279 G N -2.485 106.256 108.800 -0.099 0.000 2.198 279 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 279 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 279 G C -0.064 174.471 174.900 -0.608 0.000 1.042 279 G CA 1.110 46.039 45.100 -0.285 0.000 0.791 279 G HN 1.807 nan 8.290 nan 0.000 0.502 280 H N -0.817 118.166 119.070 -0.145 0.000 2.777 280 H HA 0.298 4.854 4.556 -0.000 0.000 0.244 280 H C 2.021 177.303 175.328 -0.078 0.000 1.185 280 H CA 0.559 56.523 56.048 -0.140 0.000 0.945 280 H CB 0.357 30.002 29.762 -0.195 0.000 1.994 280 H HN 0.390 nan 8.280 nan 0.000 0.638 281 S N 0.030 115.721 115.700 -0.015 0.000 2.383 281 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 281 S C 2.410 177.013 174.600 0.004 0.000 1.030 281 S CA 1.026 59.222 58.200 -0.006 0.000 1.002 281 S CB -0.259 62.927 63.200 -0.023 0.000 0.829 281 S HN 0.447 nan 8.310 nan 0.000 0.467 282 A N 2.052 124.868 122.820 -0.007 0.000 1.902 282 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 282 A C 2.191 179.792 177.584 0.029 0.000 1.181 282 A CA 1.608 53.648 52.037 0.004 0.000 0.623 282 A CB -0.683 18.311 19.000 -0.009 0.000 0.818 282 A HN 0.685 nan 8.150 nan 0.000 0.443 283 E N -0.369 119.866 120.200 0.058 0.000 2.072 283 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 283 E C 1.911 178.550 176.600 0.064 0.000 0.982 283 E CA 1.047 57.497 56.400 0.083 0.000 0.803 283 E CB -0.247 29.545 29.700 0.154 0.000 0.755 283 E HN 0.682 nan 8.360 nan 0.000 0.453 284 I N 1.186 121.792 120.570 0.061 0.000 2.252 284 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 284 I C 2.553 178.683 176.117 0.022 0.000 1.102 284 I CA 1.023 62.344 61.300 0.036 0.000 1.385 284 I CB -0.176 37.840 38.000 0.026 0.000 1.064 284 I HN 0.061 nan 8.210 nan 0.000 0.414 285 E N 1.221 121.432 120.200 0.019 0.000 2.171 285 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 285 E C 2.018 178.626 176.600 0.012 0.000 0.997 285 E CA 1.517 57.924 56.400 0.011 0.000 0.810 285 E CB -0.182 29.523 29.700 0.008 0.000 0.738 285 E HN 0.329 nan 8.360 nan 0.000 0.467 286 Q N -0.289 119.521 119.800 0.018 0.000 2.369 286 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 286 Q C 1.675 177.682 176.000 0.013 0.000 0.963 286 Q CA 0.906 56.718 55.803 0.016 0.000 0.894 286 Q CB -0.078 28.674 28.738 0.023 0.000 0.965 286 Q HN 0.457 nan 8.270 nan 0.000 0.475 287 L N -0.256 120.975 121.223 0.013 0.000 2.509 287 L HA 0.054 4.394 4.340 -0.000 0.000 0.222 287 L C 1.646 178.516 176.870 0.000 0.000 1.123 287 L CA 1.156 55.999 54.840 0.006 0.000 0.856 287 L CB -0.274 41.789 42.059 0.008 0.000 0.985 287 L HN 0.267 nan 8.230 nan 0.000 0.456 288 T N -3.443 111.112 114.554 0.002 0.000 3.169 288 T HA -0.028 4.322 4.350 -0.000 0.000 0.250 288 T C 0.806 175.505 174.700 -0.001 0.000 1.111 288 T CA -0.294 61.806 62.100 -0.001 0.000 1.010 288 T CB -0.103 68.767 68.868 0.003 0.000 0.984 288 T HN 0.086 nan 8.240 nan 0.000 0.537 289 K N 1.950 122.349 120.400 -0.001 0.000 2.448 289 K HA 0.385 4.705 4.320 -0.000 0.000 0.278 289 K C 0.000 176.597 176.600 -0.006 0.000 1.009 289 K CA -0.273 56.013 56.287 -0.001 0.000 0.995 289 K CB 0.176 32.676 32.500 0.000 0.000 0.917 289 K HN 0.653 nan 8.250 nan 0.000 0.481 290 I N -1.149 119.419 120.570 -0.004 0.000 3.334 290 I HA 0.369 4.539 4.170 -0.000 0.000 0.316 290 I C -1.208 174.907 176.117 -0.003 0.000 1.251 290 I CA -1.100 60.195 61.300 -0.007 0.000 0.929 290 I CB 2.001 39.995 38.000 -0.009 0.000 1.317 290 I HN 0.348 nan 8.210 nan 0.000 0.479 291 E N 2.738 122.936 120.200 -0.004 0.000 2.014 291 E HA 0.387 4.736 4.350 -0.000 0.000 0.275 291 E C -2.434 174.169 176.600 0.005 0.000 0.997 291 E CA -1.620 54.780 56.400 -0.000 0.000 0.804 291 E CB 0.955 30.653 29.700 -0.003 0.000 1.090 291 E HN 0.333 nan 8.360 nan 0.000 0.401 292 P HA -0.062 nan 4.420 nan 0.000 0.256 292 P C 0.651 177.960 177.300 0.016 0.000 1.173 292 P CA 0.968 64.076 63.100 0.014 0.000 0.768 292 P CB 0.292 31.999 31.700 0.012 0.000 0.758 293 G N 2.026 110.841 108.800 0.024 0.000 2.159 293 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.227 293 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.227 293 G C 0.114 175.028 174.900 0.023 0.000 0.986 293 G CA 0.029 45.144 45.100 0.025 0.000 0.651 293 G HN 0.633 nan 8.290 nan 0.000 0.523 294 E N 0.444 120.657 120.200 0.021 0.000 2.392 294 E HA 0.577 4.927 4.350 -0.000 0.000 0.256 294 E C 0.600 177.219 176.600 0.032 0.000 1.145 294 E CA -0.898 55.511 56.400 0.014 0.000 0.929 294 E CB 1.014 30.714 29.700 0.001 0.000 0.998 294 E HN 0.271 nan 8.360 nan 0.000 0.442 295 L N 2.045 123.283 121.223 0.025 0.000 2.485 295 L HA 0.032 4.372 4.340 -0.000 0.000 0.275 295 L C 0.183 177.102 176.870 0.083 0.000 1.207 295 L CA -0.323 54.550 54.840 0.054 0.000 0.855 295 L CB 0.163 42.239 42.059 0.028 0.000 1.114 295 L HN 0.652 nan 8.230 nan 0.000 0.485 296 Y N 4.656 124.977 120.300 0.035 0.000 2.597 296 Y HA 0.013 4.563 4.550 -0.000 0.000 0.336 296 Y C 0.207 176.124 175.900 0.030 0.000 1.216 296 Y CA 0.173 58.300 58.100 0.045 0.000 1.463 296 Y CB 0.387 38.896 38.460 0.081 0.000 1.303 296 Y HN 0.521 nan 8.280 nan 0.000 0.576 297 N N 3.991 122.327 118.700 -0.607 0.000 2.558 297 N HA 0.160 4.900 4.740 -0.000 0.000 0.285 297 N C 0.507 175.730 175.510 -0.478 0.000 1.112 297 N CA 0.326 53.168 53.050 -0.347 0.000 0.857 297 N CB 1.371 39.745 38.487 -0.189 0.000 1.376 297 N HN 0.984 nan 8.380 nan 0.000 0.526 298 G N 1.657 110.308 108.800 -0.249 0.000 2.469 298 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 298 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 298 G C 1.057 175.904 174.900 -0.088 0.000 1.150 298 G CA 1.539 46.583 45.100 -0.094 0.000 0.763 298 G HN 0.578 nan 8.290 nan 0.000 0.561 299 T N 0.382 114.889 114.554 -0.078 0.000 2.821 299 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 299 T C 2.343 176.997 174.700 -0.076 0.000 1.046 299 T CA 1.257 63.321 62.100 -0.060 0.000 1.139 299 T CB -0.133 68.704 68.868 -0.051 0.000 0.871 299 T HN 0.294 nan 8.240 nan 0.000 0.454 300 K N 0.603 120.936 120.400 -0.111 0.000 2.147 300 K HA -0.039 4.280 4.320 -0.000 0.000 0.205 300 K C 2.228 178.768 176.600 -0.100 0.000 1.049 300 K CA 0.788 57.013 56.287 -0.103 0.000 0.936 300 K CB -0.288 32.139 32.500 -0.122 0.000 0.722 300 K HN 0.197 nan 8.250 nan 0.000 0.446 301 V N 0.984 120.819 119.914 -0.132 0.000 2.270 301 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 301 V C 2.175 178.241 176.094 -0.047 0.000 1.043 301 V CA 2.065 64.307 62.300 -0.096 0.000 1.014 301 V CB -0.640 31.121 31.823 -0.103 0.000 0.645 301 V HN 0.361 nan 8.190 nan 0.000 0.447 302 T N -0.379 114.152 114.554 -0.037 0.000 2.684 302 T HA -0.278 4.071 4.350 -0.000 0.000 0.267 302 T C 1.971 176.658 174.700 -0.022 0.000 1.036 302 T CA 2.018 64.107 62.100 -0.018 0.000 1.148 302 T CB -0.259 68.603 68.868 -0.010 0.000 0.863 302 T HN 0.435 nan 8.240 nan 0.000 0.436 303 K N 0.583 120.965 120.400 -0.030 0.000 2.032 303 K HA -0.116 4.203 4.320 -0.000 0.000 0.209 303 K C 2.441 179.025 176.600 -0.026 0.000 1.048 303 K CA 1.462 57.732 56.287 -0.028 0.000 0.927 303 K CB -0.301 32.179 32.500 -0.034 0.000 0.712 303 K HN 0.317 nan 8.250 nan 0.000 0.441 304 M N 0.987 120.569 119.600 -0.030 0.000 2.065 304 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 304 M C 1.696 177.986 176.300 -0.017 0.000 1.069 304 M CA 1.941 57.226 55.300 -0.024 0.000 1.110 304 M CB -0.128 32.455 32.600 -0.029 0.000 1.328 304 M HN 0.195 nan 8.290 nan 0.000 0.405 305 E N 0.306 120.497 120.200 -0.015 0.000 2.038 305 E HA -0.242 4.107 4.350 -0.000 0.000 0.195 305 E C 1.670 178.263 176.600 -0.012 0.000 1.000 305 E CA 1.765 58.159 56.400 -0.010 0.000 0.803 305 E CB -0.292 29.406 29.700 -0.005 0.000 0.750 305 E HN 0.613 nan 8.360 nan 0.000 0.448 306 D N 0.862 121.254 120.400 -0.014 0.000 2.149 306 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 306 D C 1.475 177.763 176.300 -0.020 0.000 0.990 306 D CA 1.029 55.018 54.000 -0.017 0.000 0.839 306 D CB -0.256 40.533 40.800 -0.018 0.000 0.948 306 D HN 0.142 nan 8.370 nan 0.000 0.460 307 D N 0.516 120.905 120.400 -0.019 0.000 2.144 307 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 307 D C 2.310 178.601 176.300 -0.014 0.000 0.978 307 D CA 0.269 54.259 54.000 -0.017 0.000 0.833 307 D CB -0.173 40.619 40.800 -0.015 0.000 0.961 307 D HN 0.284 nan 8.370 nan 0.000 0.470 308 I N 0.697 121.260 120.570 -0.012 0.000 2.252 308 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 308 I C 2.251 178.358 176.117 -0.016 0.000 1.102 308 I CA 1.012 62.306 61.300 -0.009 0.000 1.385 308 I CB -0.037 37.957 38.000 -0.010 0.000 1.064 308 I HN -0.073 nan 8.210 nan 0.000 0.414 309 K N 0.522 120.910 120.400 -0.020 0.000 2.032 309 K HA -0.206 4.113 4.320 -0.000 0.000 0.209 309 K C 2.253 178.832 176.600 -0.034 0.000 1.048 309 K CA 1.177 57.448 56.287 -0.026 0.000 0.927 309 K CB -0.140 32.344 32.500 -0.026 0.000 0.712 309 K HN 0.021 nan 8.250 nan 0.000 0.441 310 K N 1.453 121.831 120.400 -0.037 0.000 2.063 310 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 310 K C 2.089 178.657 176.600 -0.054 0.000 1.048 310 K CA 1.142 57.399 56.287 -0.050 0.000 0.928 310 K CB -0.476 31.997 32.500 -0.045 0.000 0.713 310 K HN 0.189 nan 8.250 nan 0.000 0.442 311 L N 0.621 121.825 121.223 -0.031 0.000 2.017 311 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 311 L C 2.221 179.100 176.870 0.014 0.000 1.073 311 L CA 1.149 55.980 54.840 -0.015 0.000 0.745 311 L CB -0.158 41.922 42.059 0.035 0.000 0.894 311 L HN 0.122 nan 8.230 nan 0.000 0.432 312 L N -0.606 120.630 121.223 0.021 0.000 2.201 312 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 312 L C 2.513 179.459 176.870 0.127 0.000 1.105 312 L CA 0.895 55.772 54.840 0.061 0.000 0.775 312 L CB -0.912 41.120 42.059 -0.044 0.000 0.913 312 L HN 0.398 nan 8.230 nan 0.000 0.440 313 G N -0.165 108.644 108.800 0.014 0.000 2.408 313 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 313 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 313 G C 1.542 176.401 174.900 -0.069 0.000 1.150 313 G CA 0.045 45.129 45.100 -0.028 0.000 0.776 313 G HN 0.301 nan 8.290 nan 0.000 0.542 314 R N -0.585 119.818 120.500 -0.161 0.000 2.343 314 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 314 R C 0.256 176.269 176.300 -0.479 0.000 1.023 314 R CA 0.304 56.214 56.100 -0.317 0.000 1.084 314 R CB -0.100 29.951 30.300 -0.414 0.000 0.956 314 R HN 0.476 nan 8.270 nan 0.000 0.478 315 Y N -1.442 118.853 120.300 -0.008 0.000 2.626 315 Y HA 0.261 4.810 4.550 -0.001 0.000 0.248 315 Y C 1.363 177.237 175.900 -0.044 0.000 1.147 315 Y CA 0.002 58.115 58.100 0.021 0.000 1.219 315 Y CB 1.493 39.952 38.460 -0.002 0.000 1.279 315 Y HN 0.197 nan 8.280 nan 0.000 0.541 316 G N -0.669 108.126 108.800 -0.008 0.000 2.184 316 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.206 316 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.206 316 G C -0.475 174.215 174.900 -0.349 0.000 0.995 316 G CA -0.569 44.390 45.100 -0.235 0.000 0.651 316 G HN 0.222 nan 8.290 nan 0.000 0.511 317 Y N 0.540 120.813 120.300 -0.046 0.000 2.434 317 Y HA 0.608 5.158 4.550 -0.001 0.000 0.341 317 Y C 1.208 177.040 175.900 -0.114 0.000 0.965 317 Y CA 0.037 58.110 58.100 -0.045 0.000 1.205 317 Y CB 1.653 40.102 38.460 -0.018 0.000 1.121 317 Y HN 0.218 nan 8.280 nan 0.000 0.507 318 A N 2.476 125.243 122.820 -0.089 0.000 2.267 318 A HA 0.166 4.486 4.320 -0.000 0.000 0.213 318 A C -0.373 176.760 177.584 -0.752 0.000 1.192 318 A CA 0.429 52.208 52.037 -0.429 0.000 0.851 318 A CB -0.063 18.584 19.000 -0.588 0.000 0.881 318 A HN 0.712 nan 8.150 nan 0.000 0.494 319 Y N 0.717 121.032 120.300 0.025 0.000 2.490 319 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 319 Y C -2.629 173.292 175.900 0.036 0.000 1.023 319 Y CA -2.857 55.248 58.100 0.009 0.000 1.142 319 Y CB 0.741 39.186 38.460 -0.025 0.000 1.126 319 Y HN 0.165 nan 8.280 nan 0.000 0.647 320 P HA 0.344 nan 4.420 nan 0.000 0.285 320 P C -0.576 176.755 177.300 0.051 0.000 1.259 320 P CA -0.544 62.594 63.100 0.064 0.000 0.794 320 P CB 1.413 33.119 31.700 0.010 0.000 0.940 321 R N 1.751 122.274 120.500 0.038 0.000 2.196 321 R HA 0.461 4.801 4.340 -0.000 0.000 0.340 321 R C -0.648 175.660 176.300 0.012 0.000 1.043 321 R CA -0.695 55.423 56.100 0.029 0.000 0.883 321 R CB 0.922 31.239 30.300 0.028 0.000 1.078 321 R HN 0.286 nan 8.270 nan 0.000 0.462 322 V N 4.363 124.284 119.914 0.012 0.000 2.380 322 V HA 0.225 4.345 4.120 -0.000 0.000 0.286 322 V C -0.720 175.380 176.094 0.010 0.000 1.015 322 V CA -0.902 61.402 62.300 0.006 0.000 0.834 322 V CB 1.456 33.279 31.823 0.001 0.000 1.009 322 V HN 0.706 nan 8.190 nan 0.000 0.428 323 Q N 2.386 122.193 119.800 0.011 0.000 2.377 323 Q HA 0.775 5.115 4.340 -0.000 0.000 0.271 323 Q C -0.710 175.301 176.000 0.017 0.000 1.077 323 Q CA -0.436 55.376 55.803 0.015 0.000 0.820 323 Q CB 2.404 31.151 28.738 0.014 0.000 1.347 323 Q HN 0.603 nan 8.270 nan 0.000 0.444 324 S N 1.783 117.497 115.700 0.025 0.000 2.502 324 S HA 0.686 5.156 4.470 -0.000 0.000 0.304 324 S C -1.038 173.586 174.600 0.040 0.000 1.097 324 S CA -0.690 57.530 58.200 0.033 0.000 1.045 324 S CB 0.832 64.055 63.200 0.039 0.000 1.019 324 S HN 0.461 nan 8.310 nan 0.000 0.481 325 M N 3.849 123.471 119.600 0.037 0.000 2.197 325 M HA 0.461 4.940 4.480 -0.000 0.000 0.301 325 M C -2.936 173.384 176.300 0.033 0.000 0.987 325 M CA -2.307 53.011 55.300 0.030 0.000 0.921 325 M CB 1.642 34.251 32.600 0.016 0.000 1.569 325 M HN 0.244 nan 8.290 nan 0.000 0.431 326 P HA 0.241 nan 4.420 nan 0.000 0.282 326 P C -0.801 176.483 177.300 -0.026 0.000 1.249 326 P CA -0.248 62.860 63.100 0.013 0.000 0.806 326 P CB 0.803 32.482 31.700 -0.035 0.000 0.984 327 E N 2.614 122.803 120.200 -0.018 0.000 2.121 327 E HA 0.297 4.647 4.350 -0.000 0.000 0.255 327 E C -0.330 176.244 176.600 -0.043 0.000 0.906 327 E CA -0.373 56.014 56.400 -0.022 0.000 0.745 327 E CB 0.482 30.183 29.700 0.002 0.000 1.155 327 E HN 0.391 nan 8.360 nan 0.000 0.424 328 I N 2.672 123.189 120.570 -0.088 0.000 2.371 328 I HA 0.136 4.305 4.170 -0.000 0.000 0.290 328 I C 0.587 176.693 176.117 -0.018 0.000 1.028 328 I CA -0.428 60.794 61.300 -0.129 0.000 1.345 328 I CB 0.530 38.360 38.000 -0.282 0.000 1.407 328 I HN 0.173 nan 8.210 nan 0.000 0.501 329 N N 5.196 123.935 118.700 0.064 0.000 2.699 329 N HA 0.148 4.888 4.740 -0.000 0.000 0.232 329 N C 0.489 176.106 175.510 0.178 0.000 1.027 329 N CA -0.338 52.769 53.050 0.096 0.000 0.920 329 N CB 0.615 39.150 38.487 0.080 0.000 1.148 329 N HN 0.420 nan 8.380 nan 0.000 0.509 330 D N 2.121 122.621 120.400 0.166 0.000 2.178 330 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 330 D C 1.734 178.091 176.300 0.095 0.000 0.980 330 D CA 0.855 54.972 54.000 0.194 0.000 0.842 330 D CB -0.072 40.813 40.800 0.142 0.000 0.948 330 D HN 0.661 nan 8.370 nan 0.000 0.472 331 A N 1.954 124.815 122.820 0.067 0.000 1.870 331 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 331 A C 1.467 179.064 177.584 0.021 0.000 1.224 331 A CA 2.533 54.592 52.037 0.037 0.000 0.650 331 A CB -0.595 18.424 19.000 0.032 0.000 0.836 331 A HN 0.371 nan 8.150 nan 0.000 0.454 332 D N -2.671 117.746 120.400 0.028 0.000 2.559 332 D HA 0.239 4.879 4.640 -0.000 0.000 0.234 332 D C -0.150 176.143 176.300 -0.012 0.000 1.226 332 D CA -0.328 53.675 54.000 0.005 0.000 0.830 332 D CB 0.259 41.066 40.800 0.012 0.000 1.028 332 D HN 0.124 nan 8.370 nan 0.000 0.492 333 K N 0.346 120.734 120.400 -0.021 0.000 3.156 333 K HA -0.165 4.155 4.320 -0.000 0.000 0.266 333 K C -0.044 176.589 176.600 0.054 0.000 0.966 333 K CA 1.318 57.508 56.287 -0.161 0.000 0.719 333 K CB -2.849 29.404 32.500 -0.412 0.000 1.333 333 K HN 0.680 nan 8.250 nan 0.000 0.468 334 T N -3.966 110.723 114.554 0.225 0.000 2.926 334 T HA 0.790 5.139 4.350 -0.000 0.000 0.289 334 T C -0.074 174.763 174.700 0.228 0.000 1.054 334 T CA -0.890 61.334 62.100 0.208 0.000 1.015 334 T CB 2.789 71.721 68.868 0.107 0.000 1.167 334 T HN -0.069 nan 8.240 nan 0.000 0.526 335 V N 1.151 121.162 119.914 0.162 0.000 2.733 335 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 335 V C -0.705 175.448 176.094 0.098 0.000 1.084 335 V CA -0.961 61.396 62.300 0.095 0.000 0.905 335 V CB 2.218 34.093 31.823 0.086 0.000 1.010 335 V HN 0.881 nan 8.190 nan 0.000 0.424 336 K N 3.588 124.026 120.400 0.064 0.000 2.307 336 K HA 0.557 4.877 4.320 -0.000 0.000 0.263 336 K C -1.181 175.456 176.600 0.062 0.000 0.973 336 K CA -0.871 55.451 56.287 0.058 0.000 0.846 336 K CB 2.374 34.897 32.500 0.039 0.000 1.100 336 K HN 0.444 nan 8.250 nan 0.000 0.438 337 L N 4.232 125.498 121.223 0.071 0.000 2.260 337 L HA 0.247 4.587 4.340 -0.000 0.000 0.289 337 L C -0.462 176.434 176.870 0.043 0.000 1.057 337 L CA 0.025 54.908 54.840 0.072 0.000 0.811 337 L CB 0.432 42.537 42.059 0.076 0.000 1.184 337 L HN 0.428 nan 8.230 nan 0.000 0.429 338 R N 4.358 124.880 120.500 0.037 0.000 2.229 338 R HA 0.563 4.902 4.340 -0.000 0.000 0.332 338 R C -1.160 175.153 176.300 0.022 0.000 0.989 338 R CA -0.664 55.451 56.100 0.024 0.000 0.842 338 R CB 1.402 31.713 30.300 0.019 0.000 1.119 338 R HN 0.441 nan 8.270 nan 0.000 0.456 339 V N 3.378 123.301 119.914 0.016 0.000 2.398 339 V HA 0.230 4.350 4.120 -0.000 0.000 0.286 339 V C -0.185 175.913 176.094 0.007 0.000 1.026 339 V CA -0.901 61.406 62.300 0.012 0.000 0.868 339 V CB 1.639 33.467 31.823 0.008 0.000 0.982 339 V HN 0.659 nan 8.190 nan 0.000 0.443 340 N N 3.477 122.180 118.700 0.006 0.000 2.399 340 N HA 0.690 5.430 4.740 -0.000 0.000 0.295 340 N C -1.342 174.167 175.510 -0.002 0.000 1.048 340 N CA -0.300 52.752 53.050 0.002 0.000 0.886 340 N CB 1.904 40.393 38.487 0.005 0.000 1.185 340 N HN 0.397 nan 8.380 nan 0.000 0.487 341 V N 2.292 122.201 119.914 -0.008 0.000 2.686 341 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 341 V C -1.244 174.836 176.094 -0.025 0.000 1.065 341 V CA -0.834 61.455 62.300 -0.018 0.000 0.894 341 V CB 1.877 33.684 31.823 -0.027 0.000 1.004 341 V HN 0.707 nan 8.190 nan 0.000 0.424 342 D N 2.847 123.233 120.400 -0.024 0.000 2.542 342 D HA 0.562 5.202 4.640 -0.000 0.000 0.252 342 D C 0.728 177.003 176.300 -0.041 0.000 1.222 342 D CA 0.047 54.033 54.000 -0.023 0.000 0.895 342 D CB 2.339 43.142 40.800 0.004 0.000 1.207 342 D HN 0.557 nan 8.370 nan 0.000 0.558 343 A N 3.008 125.758 122.820 -0.117 0.000 1.908 343 A HA 0.269 4.588 4.320 -0.000 0.000 0.218 343 A C 1.421 179.018 177.584 0.022 0.000 1.181 343 A CA 1.870 53.762 52.037 -0.241 0.000 0.627 343 A CB -0.889 17.662 19.000 -0.748 0.000 0.818 343 A HN 1.071 nan 8.150 nan 0.000 0.445 344 G N -0.850 108.014 108.800 0.106 0.000 2.568 344 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.222 344 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.222 344 G C -0.122 174.967 174.900 0.315 0.000 1.321 344 G CA -0.029 45.190 45.100 0.199 0.000 0.893 344 G HN 0.938 nan 8.290 nan 0.000 0.569 345 N N 0.503 119.351 118.700 0.247 0.000 2.420 345 N HA 0.259 4.999 4.740 -0.000 0.000 0.262 345 N C 0.564 176.125 175.510 0.085 0.000 1.144 345 N CA -0.280 52.882 53.050 0.187 0.000 0.952 345 N CB 0.240 38.839 38.487 0.187 0.000 1.081 345 N HN 0.624 nan 8.380 nan 0.000 0.480 346 R N 4.496 124.892 120.500 -0.173 0.000 2.291 346 R HA 0.062 4.402 4.340 -0.000 0.000 0.333 346 R C -1.045 174.977 176.300 -0.462 0.000 1.082 346 R CA -0.271 55.430 56.100 -0.666 0.000 0.948 346 R CB 0.097 29.803 30.300 -0.989 0.000 1.009 346 R HN 0.441 nan 8.270 nan 0.000 0.460 347 F N 5.369 125.054 119.950 -0.441 0.000 2.404 347 F HA 0.227 4.754 4.527 -0.000 0.000 0.359 347 F C -0.959 174.679 175.800 -0.271 0.000 1.134 347 F CA -0.232 57.616 58.000 -0.253 0.000 1.160 347 F CB 0.374 39.324 39.000 -0.084 0.000 1.186 347 F HN 0.435 nan 8.300 nan 0.000 0.526 348 Y N 4.251 124.398 120.300 -0.255 0.000 2.335 348 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 348 Y C -0.355 175.405 175.900 -0.235 0.000 0.987 348 Y CA -0.993 57.002 58.100 -0.175 0.000 1.140 348 Y CB 1.295 39.664 38.460 -0.152 0.000 1.173 348 Y HN 0.138 nan 8.280 nan 0.000 0.486 349 V N 5.365 125.310 119.914 0.052 0.000 2.357 349 V HA 0.417 4.537 4.120 -0.000 0.000 0.281 349 V C -0.314 175.800 176.094 0.033 0.000 1.015 349 V CA -1.036 61.275 62.300 0.019 0.000 0.827 349 V CB 0.947 32.827 31.823 0.094 0.000 1.018 349 V HN 0.676 nan 8.190 nan 0.000 0.432 350 R N 3.882 124.385 120.500 0.005 0.000 2.254 350 R HA 0.489 4.829 4.340 -0.000 0.000 0.318 350 R C 0.085 176.387 176.300 0.004 0.000 1.031 350 R CA -0.574 55.527 56.100 0.002 0.000 0.905 350 R CB 1.149 31.437 30.300 -0.020 0.000 1.050 350 R HN 0.476 nan 8.270 nan 0.000 0.456 351 K N 0.000 120.406 120.400 0.010 0.000 2.780 351 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 351 K CA 0.000 56.293 56.287 0.010 0.000 0.838 351 K CB 0.000 32.509 32.500 0.015 0.000 1.064 351 K HN 0.000 nan 8.250 nan 0.000 0.543