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 2anu_1_A DATA FIRST_RESID 5 DATA SEQUENCE TEWLLCDFHV HTNXSDGHLP LGEVVDLFGK HGVDVVSITD HIVDRRTLEQ DATA SEQUENCE RKRNGEPLGA ITEDKFQDYL KRLWREQKRA WEEYGXILIP GVEITNNTDL DATA SEQUENCE YHIVAVDVKE YVDPSLPVEE IVEKLKEQNA LVIAAHPDRK KXXXXXLSWY DATA SEQUENCE LWANXERFKD TFDAWEIANR DDLFNSVGVK KYRYVANSDF HELWHVYSWK DATA SEQUENCE TLVKSEKNIE AIKEAIRKNT DVAIYLXRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.656 174.700 -0.073 0.000 1.109 5 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 5 T CB 0.000 68.791 68.868 -0.128 0.000 0.612 6 E N 1.387 121.569 120.200 -0.031 0.000 2.232 6 E HA 0.644 4.993 4.350 -0.001 0.000 0.265 6 E C -0.979 175.625 176.600 0.006 0.000 1.001 6 E CA -1.291 55.135 56.400 0.044 0.000 0.870 6 E CB 1.229 30.987 29.700 0.097 0.000 1.175 6 E HN 0.524 nan 8.360 nan 0.000 0.407 7 W N 1.408 122.727 121.300 0.032 0.000 2.287 7 W HA 0.334 4.994 4.660 -0.001 0.000 0.313 7 W C -0.501 176.027 176.519 0.015 0.000 1.267 7 W CA -0.356 57.008 57.345 0.031 0.000 1.201 7 W CB 0.579 30.058 29.460 0.032 0.000 1.196 7 W HN 0.300 nan 8.180 nan 0.000 0.536 8 L N 4.589 125.939 121.223 0.211 0.000 2.334 8 L HA 0.472 4.812 4.340 -0.001 0.000 0.276 8 L C -0.470 176.458 176.870 0.096 0.000 1.014 8 L CA -1.426 53.487 54.840 0.123 0.000 0.815 8 L CB 1.187 43.300 42.059 0.090 0.000 1.268 8 L HN 0.158 nan 8.230 nan 0.000 0.428 9 L N 2.620 123.852 121.223 0.016 0.000 2.265 9 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 9 L C -0.824 176.020 176.870 -0.044 0.000 1.058 9 L CA 0.292 55.105 54.840 -0.044 0.000 0.809 9 L CB 0.649 42.629 42.059 -0.132 0.000 1.179 9 L HN 0.628 nan 8.230 nan 0.000 0.429 10 C N 3.386 122.641 119.300 -0.074 0.000 2.626 10 C HA 0.635 5.095 4.460 -0.001 0.000 0.310 10 C C -0.853 173.924 174.990 -0.355 0.000 1.191 10 C CA -0.867 57.969 59.018 -0.304 0.000 1.517 10 C CB 1.765 29.232 27.740 -0.455 0.000 2.102 10 C HN 0.763 nan 8.230 nan 0.000 0.479 11 D N 0.549 120.651 120.400 -0.498 0.000 2.602 11 D HA 0.438 5.078 4.640 -0.001 0.000 0.245 11 D C -0.595 175.492 176.300 -0.354 0.000 1.325 11 D CA -0.393 53.455 54.000 -0.255 0.000 0.952 11 D CB 0.693 41.536 40.800 0.072 0.000 1.317 11 D HN 0.403 nan 8.370 nan 0.000 0.577 12 F N 1.490 121.501 119.950 0.101 0.000 2.641 12 F HA 0.229 4.755 4.527 -0.000 0.000 0.302 12 F C 0.829 176.676 175.800 0.079 0.000 1.098 12 F CA -0.191 57.845 58.000 0.060 0.000 1.318 12 F CB 0.175 39.220 39.000 0.074 0.000 1.035 12 F HN 0.430 nan 8.300 nan 0.000 0.551 13 H N 0.224 119.337 119.070 0.072 0.000 2.852 13 H HA 0.578 5.133 4.556 -0.001 0.000 0.274 13 H C -1.796 173.477 175.328 -0.091 0.000 1.321 13 H CA -0.353 55.695 56.048 -0.000 0.000 1.582 13 H CB 0.724 30.563 29.762 0.129 0.000 1.699 13 H HN -0.139 nan 8.280 nan 0.000 0.546 14 V N 4.872 124.711 119.914 -0.125 0.000 2.686 14 V HA 0.304 4.423 4.120 -0.001 0.000 0.306 14 V C -0.549 175.319 176.094 -0.376 0.000 1.065 14 V CA -0.792 61.382 62.300 -0.209 0.000 0.894 14 V CB 1.954 33.523 31.823 -0.424 0.000 1.004 14 V HN 0.730 nan 8.190 nan 0.000 0.424 15 H N 1.960 121.029 119.070 -0.002 0.000 2.679 15 H HA 0.759 5.315 4.556 -0.001 0.000 0.367 15 H C -0.195 175.165 175.328 0.053 0.000 1.162 15 H CA -0.312 55.684 56.048 -0.087 0.000 1.181 15 H CB 2.628 32.148 29.762 -0.403 0.000 1.693 15 H HN 0.790 nan 8.280 nan 0.000 0.538 16 T N -0.971 113.681 114.554 0.164 0.000 2.888 16 T HA 0.240 4.590 4.350 -0.001 0.000 0.288 16 T C 0.441 175.224 174.700 0.138 0.000 1.063 16 T CA -1.127 61.062 62.100 0.149 0.000 1.010 16 T CB 1.589 70.515 68.868 0.096 0.000 1.214 16 T HN 0.669 nan 8.240 nan 0.000 0.533 20 D N 2.218 122.748 120.400 0.217 0.000 2.571 20 D HA 0.355 4.994 4.640 -0.001 0.000 0.239 20 D C 0.705 177.160 176.300 0.259 0.000 1.267 20 D CA 0.364 54.483 54.000 0.198 0.000 0.823 20 D CB 0.005 40.910 40.800 0.176 0.000 1.056 20 D HN 0.730 nan 8.370 nan 0.000 0.494 21 G N -0.189 108.734 108.800 0.204 0.000 2.569 21 G HA2 0.100 4.060 3.960 -0.001 0.000 0.249 21 G HA3 0.100 4.060 3.960 -0.001 0.000 0.249 21 G C 0.307 175.316 174.900 0.182 0.000 1.216 21 G CA -0.413 44.807 45.100 0.201 0.000 0.845 21 G HN 0.267 nan 8.290 nan 0.000 0.568 22 H N 0.047 119.159 119.070 0.070 0.000 2.502 22 H HA 0.228 4.784 4.556 -0.001 0.000 0.283 22 H C 0.859 176.223 175.328 0.061 0.000 1.015 22 H CA 0.646 56.715 56.048 0.034 0.000 1.298 22 H CB 0.037 29.766 29.762 -0.055 0.000 1.411 22 H HN 0.193 nan 8.280 nan 0.000 0.556 23 L N 1.342 122.652 121.223 0.146 0.000 2.330 23 L HA 0.413 4.753 4.340 -0.001 0.000 0.271 23 L C -2.264 174.663 176.870 0.095 0.000 1.013 23 L CA -2.583 52.335 54.840 0.129 0.000 0.816 23 L CB 1.950 44.152 42.059 0.240 0.000 1.287 23 L HN 0.011 nan 8.230 nan 0.000 0.435 24 P HA 0.017 nan 4.420 nan 0.000 0.271 24 P C 0.502 177.832 177.300 0.049 0.000 1.218 24 P CA -0.423 62.705 63.100 0.047 0.000 0.780 24 P CB 0.789 32.509 31.700 0.034 0.000 0.901 25 L N 3.755 124.997 121.223 0.031 0.000 1.997 25 L HA -0.174 4.166 4.340 -0.001 0.000 0.216 25 L C 2.328 179.199 176.870 0.001 0.000 1.074 25 L CA 2.914 57.757 54.840 0.006 0.000 0.763 25 L CB -1.732 40.319 42.059 -0.012 0.000 0.890 25 L HN 0.541 nan 8.230 nan 0.000 0.434 26 G N -1.462 107.348 108.800 0.016 0.000 2.440 26 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 26 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 26 G C 1.498 176.423 174.900 0.042 0.000 1.154 26 G CA 0.916 46.034 45.100 0.029 0.000 0.767 26 G HN 0.563 nan 8.290 nan 0.000 0.552 27 E N -0.440 119.788 120.200 0.046 0.000 2.150 27 E HA -0.024 4.326 4.350 -0.001 0.000 0.193 27 E C 2.706 179.333 176.600 0.045 0.000 0.985 27 E CA 0.485 56.920 56.400 0.058 0.000 0.814 27 E CB 0.048 29.794 29.700 0.075 0.000 0.752 27 E HN 0.320 nan 8.360 nan 0.000 0.466 28 V N 0.325 120.251 119.914 0.019 0.000 2.379 28 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 28 V C 2.206 178.270 176.094 -0.050 0.000 1.044 28 V CA 1.113 63.380 62.300 -0.056 0.000 1.036 28 V CB -0.169 31.579 31.823 -0.125 0.000 0.664 28 V HN 0.143 nan 8.190 nan 0.000 0.453 29 V N 0.165 120.045 119.914 -0.056 0.000 2.295 29 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 29 V C 2.308 178.364 176.094 -0.065 0.000 1.049 29 V CA 2.163 64.431 62.300 -0.053 0.000 1.024 29 V CB -0.678 31.145 31.823 0.001 0.000 0.648 29 V HN 0.537 nan 8.190 nan 0.000 0.447 30 D N -0.180 120.219 120.400 -0.001 0.000 2.123 30 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 30 D C 1.955 178.164 176.300 -0.152 0.000 0.992 30 D CA 1.224 55.205 54.000 -0.033 0.000 0.833 30 D CB -0.232 40.634 40.800 0.110 0.000 0.954 30 D HN 0.360 nan 8.370 nan 0.000 0.455 31 L N -0.481 120.712 121.223 -0.050 0.000 2.056 31 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 31 L C 2.037 178.854 176.870 -0.088 0.000 1.078 31 L CA 1.389 56.208 54.840 -0.035 0.000 0.749 31 L CB -0.440 41.582 42.059 -0.062 0.000 0.901 31 L HN -0.122 nan 8.230 nan 0.000 0.433 32 F N -0.210 119.575 119.950 -0.275 0.000 2.206 32 F HA 0.012 4.538 4.527 -0.001 0.000 0.298 32 F C 2.434 178.051 175.800 -0.304 0.000 1.090 32 F CA 1.355 59.194 58.000 -0.269 0.000 1.323 32 F CB -1.216 37.603 39.000 -0.302 0.000 1.028 32 F HN 0.163 nan 8.300 nan 0.000 0.492 33 G N -0.301 108.259 108.800 -0.400 0.000 2.422 33 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 33 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 33 G C 1.718 176.213 174.900 -0.675 0.000 1.146 33 G CA 0.543 45.108 45.100 -0.891 0.000 0.769 33 G HN 0.249 nan 8.290 nan 0.000 0.547 34 K N -0.526 119.554 120.400 -0.533 0.000 2.296 34 K HA 0.002 4.321 4.320 -0.001 0.000 0.200 34 K C 1.734 178.180 176.600 -0.255 0.000 1.048 34 K CA 0.545 56.687 56.287 -0.242 0.000 0.966 34 K CB -0.043 32.363 32.500 -0.157 0.000 0.754 34 K HN 0.393 nan 8.250 nan 0.000 0.466 35 H N -0.583 118.374 119.070 -0.188 0.000 2.533 35 H HA 0.094 4.649 4.556 -0.001 0.000 0.271 35 H C 0.873 176.145 175.328 -0.093 0.000 1.000 35 H CA 0.647 56.612 56.048 -0.138 0.000 1.149 35 H CB 0.474 30.093 29.762 -0.237 0.000 1.375 35 H HN 0.404 nan 8.280 nan 0.000 0.582 36 G N 0.403 109.188 108.800 -0.025 0.000 2.147 36 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 36 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 36 G C 0.033 174.934 174.900 0.002 0.000 1.005 36 G CA 0.280 45.374 45.100 -0.010 0.000 0.713 36 G HN 0.253 nan 8.290 nan 0.000 0.515 37 V N 0.781 120.702 119.914 0.011 0.000 2.572 37 V HA 0.176 4.296 4.120 -0.001 0.000 0.291 37 V C 1.331 177.438 176.094 0.022 0.000 1.039 37 V CA 0.528 62.849 62.300 0.035 0.000 1.055 37 V CB 1.336 33.241 31.823 0.136 0.000 0.969 37 V HN 0.333 nan 8.190 nan 0.000 0.482 38 D N 2.557 122.965 120.400 0.015 0.000 2.216 38 D HA 0.059 4.699 4.640 -0.001 0.000 0.208 38 D C 0.176 176.503 176.300 0.046 0.000 0.960 38 D CA 1.115 55.138 54.000 0.038 0.000 0.861 38 D CB 0.778 41.605 40.800 0.045 0.000 0.985 38 D HN 0.371 nan 8.370 nan 0.000 0.493 39 V N 1.411 121.316 119.914 -0.015 0.000 2.577 39 V HA 0.372 4.492 4.120 -0.001 0.000 0.303 39 V C -0.437 175.556 176.094 -0.170 0.000 1.042 39 V CA -0.829 61.438 62.300 -0.055 0.000 0.872 39 V CB 2.775 34.565 31.823 -0.055 0.000 0.998 39 V HN -0.204 nan 8.190 nan 0.000 0.423 40 V N 3.830 123.652 119.914 -0.154 0.000 2.656 40 V HA 0.708 4.828 4.120 -0.001 0.000 0.307 40 V C -0.236 175.751 176.094 -0.177 0.000 1.051 40 V CA -0.009 62.131 62.300 -0.267 0.000 0.893 40 V CB 2.468 34.040 31.823 -0.418 0.000 0.999 40 V HN 0.914 nan 8.190 nan 0.000 0.426 41 S N 6.867 122.479 115.700 -0.147 0.000 2.437 41 S HA 0.618 5.088 4.470 -0.001 0.000 0.305 41 S C -0.561 173.958 174.600 -0.133 0.000 1.109 41 S CA -0.745 57.429 58.200 -0.044 0.000 1.099 41 S CB 0.637 63.916 63.200 0.132 0.000 1.004 41 S HN 0.579 nan 8.310 nan 0.000 0.475 42 I N 5.259 125.749 120.570 -0.133 0.000 2.337 42 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 42 I C 0.966 177.055 176.117 -0.046 0.000 1.046 42 I CA -0.060 61.157 61.300 -0.138 0.000 1.324 42 I CB 0.308 38.226 38.000 -0.137 0.000 1.409 42 I HN 0.731 nan 8.210 nan 0.000 0.494 43 T N 1.035 115.514 114.554 -0.125 0.000 3.444 43 T HA 0.315 4.665 4.350 -0.001 0.000 0.265 43 T C 0.043 174.616 174.700 -0.211 0.000 1.537 43 T CA -0.857 61.168 62.100 -0.124 0.000 1.530 43 T CB 0.039 68.789 68.868 -0.197 0.000 0.958 43 T HN 0.316 nan 8.240 nan 0.000 0.684 44 D N 2.105 122.492 120.400 -0.022 0.000 2.368 44 D HA 0.093 4.733 4.640 -0.001 0.000 0.240 44 D C 0.452 176.718 176.300 -0.055 0.000 1.169 44 D CA 0.038 54.031 54.000 -0.011 0.000 0.906 44 D CB 0.590 41.372 40.800 -0.031 0.000 1.187 44 D HN 0.499 nan 8.370 nan 0.000 0.435 45 H N 0.857 119.990 119.070 0.105 0.000 2.683 45 H HA 0.250 4.805 4.556 -0.001 0.000 0.339 45 H C 0.210 175.523 175.328 -0.024 0.000 1.081 45 H CA -0.024 56.047 56.048 0.039 0.000 1.432 45 H CB 0.682 30.453 29.762 0.014 0.000 1.462 45 H HN 0.272 nan 8.280 nan 0.000 0.557 46 I N 0.668 121.294 120.570 0.093 0.000 2.441 46 I HA 0.509 4.678 4.170 -0.001 0.000 0.295 46 I C 0.079 176.202 176.117 0.009 0.000 0.994 46 I CA -1.117 60.207 61.300 0.040 0.000 1.144 46 I CB 1.793 39.745 38.000 -0.079 0.000 1.314 46 I HN 0.219 nan 8.210 nan 0.000 0.445 47 V N 2.352 122.274 119.914 0.013 0.000 2.864 47 V HA 0.524 4.644 4.120 -0.001 0.000 0.314 47 V C -0.257 175.830 176.094 -0.013 0.000 1.073 47 V CA -0.671 61.611 62.300 -0.030 0.000 0.956 47 V CB 1.770 33.559 31.823 -0.056 0.000 1.023 47 V HN 0.963 nan 8.190 nan 0.000 0.435 48 D N 2.704 123.080 120.400 -0.039 0.000 2.400 48 D HA 0.122 4.762 4.640 -0.001 0.000 0.238 48 D C 1.245 177.540 176.300 -0.008 0.000 1.157 48 D CA 0.389 54.374 54.000 -0.025 0.000 0.889 48 D CB 1.386 42.150 40.800 -0.059 0.000 1.199 48 D HN 0.927 nan 8.370 nan 0.000 0.436 49 R N 2.487 122.991 120.500 0.007 0.000 2.105 49 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 49 R C 2.406 178.702 176.300 -0.007 0.000 1.135 49 R CA 2.144 58.248 56.100 0.006 0.000 0.967 49 R CB -1.377 28.928 30.300 0.009 0.000 0.861 49 R HN 0.770 nan 8.270 nan 0.000 0.442 50 R N -0.232 120.259 120.500 -0.016 0.000 2.075 50 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 50 R C 2.227 178.512 176.300 -0.025 0.000 1.126 50 R CA 2.081 58.168 56.100 -0.021 0.000 0.963 50 R CB -0.500 29.783 30.300 -0.028 0.000 0.858 50 R HN 0.463 nan 8.270 nan 0.000 0.435 51 T N 1.556 116.092 114.554 -0.032 0.000 2.777 51 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 51 T C 1.784 176.469 174.700 -0.025 0.000 1.040 51 T CA 1.144 63.224 62.100 -0.034 0.000 1.141 51 T CB -0.107 68.734 68.868 -0.045 0.000 0.868 51 T HN 0.150 nan 8.240 nan 0.000 0.444 52 L N 0.728 121.940 121.223 -0.018 0.000 2.012 52 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 52 L C 2.753 179.617 176.870 -0.010 0.000 1.073 52 L CA 1.685 56.519 54.840 -0.011 0.000 0.748 52 L CB -0.570 41.489 42.059 -0.002 0.000 0.891 52 L HN 0.375 nan 8.230 nan 0.000 0.431 53 E N -0.666 119.528 120.200 -0.010 0.000 2.118 53 E HA -0.296 4.054 4.350 -0.001 0.000 0.195 53 E C 2.177 178.770 176.600 -0.010 0.000 0.992 53 E CA 1.154 57.548 56.400 -0.010 0.000 0.804 53 E CB -0.058 29.636 29.700 -0.010 0.000 0.741 53 E HN 0.414 nan 8.360 nan 0.000 0.458 54 Q N 0.816 120.608 119.800 -0.014 0.000 2.123 54 Q HA -0.152 4.187 4.340 -0.001 0.000 0.199 54 Q C 1.982 177.975 176.000 -0.011 0.000 0.966 54 Q CA 1.203 56.998 55.803 -0.014 0.000 0.845 54 Q CB 0.129 28.856 28.738 -0.019 0.000 0.907 54 Q HN 0.216 nan 8.270 nan 0.000 0.439 55 R N -0.175 120.318 120.500 -0.012 0.000 2.073 55 R HA -0.088 4.252 4.340 -0.001 0.000 0.229 55 R C 2.607 178.905 176.300 -0.005 0.000 1.120 55 R CA 1.338 57.433 56.100 -0.009 0.000 0.967 55 R CB -0.255 30.039 30.300 -0.011 0.000 0.862 55 R HN -0.041 nan 8.270 nan 0.000 0.436 56 K N 1.131 121.528 120.400 -0.005 0.000 2.074 56 K HA -0.191 4.129 4.320 -0.001 0.000 0.209 56 K C 2.028 178.626 176.600 -0.003 0.000 1.048 56 K CA 1.862 58.147 56.287 -0.003 0.000 0.926 56 K CB -0.258 32.239 32.500 -0.004 0.000 0.713 56 K HN 0.274 nan 8.250 nan 0.000 0.444 57 R N -0.007 120.490 120.500 -0.005 0.000 2.075 57 R HA 0.022 4.362 4.340 -0.001 0.000 0.232 57 R C 1.641 177.939 176.300 -0.003 0.000 1.126 57 R CA 1.865 57.962 56.100 -0.004 0.000 0.963 57 R CB -0.271 30.025 30.300 -0.006 0.000 0.858 57 R HN 0.342 nan 8.270 nan 0.000 0.435 58 N N 0.036 118.733 118.700 -0.004 0.000 2.515 58 N HA 0.018 4.757 4.740 -0.001 0.000 0.191 58 N C 0.495 176.005 175.510 0.000 0.000 1.182 58 N CA 1.026 54.075 53.050 -0.002 0.000 0.879 58 N CB 0.423 38.908 38.487 -0.003 0.000 0.984 58 N HN 0.465 nan 8.380 nan 0.000 0.453 59 G N 1.059 109.860 108.800 0.000 0.000 2.296 59 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.282 59 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.282 59 G C 0.039 174.942 174.900 0.004 0.000 1.014 59 G CA 0.948 46.050 45.100 0.002 0.000 0.812 59 G HN 0.500 nan 8.290 nan 0.000 0.508 60 E N -0.578 119.624 120.200 0.003 0.000 2.283 60 E HA 0.659 5.008 4.350 -0.001 0.000 0.271 60 E C -1.974 174.630 176.600 0.005 0.000 1.031 60 E CA -1.903 54.500 56.400 0.005 0.000 0.868 60 E CB 0.894 30.596 29.700 0.004 0.000 1.094 60 E HN 0.268 nan 8.360 nan 0.000 0.401 61 P HA 0.045 nan 4.420 nan 0.000 0.265 61 P C 0.695 177.999 177.300 0.007 0.000 1.187 61 P CA 0.105 63.212 63.100 0.011 0.000 0.766 61 P CB 0.504 32.215 31.700 0.018 0.000 0.820 62 L N 1.528 122.756 121.223 0.008 0.000 2.093 62 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 62 L C 1.881 178.753 176.870 0.002 0.000 1.085 62 L CA 1.287 56.130 54.840 0.005 0.000 0.755 62 L CB -1.176 40.889 42.059 0.010 0.000 0.904 62 L HN 0.730 nan 8.230 nan 0.000 0.435 63 G N 0.213 109.023 108.800 0.017 0.000 2.258 63 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.274 63 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.274 63 G C 0.102 175.031 174.900 0.049 0.000 1.021 63 G CA 0.402 45.520 45.100 0.030 0.000 0.798 63 G HN 0.716 nan 8.290 nan 0.000 0.507 64 A N -1.442 121.407 122.820 0.048 0.000 2.610 64 A HA 0.804 5.124 4.320 -0.001 0.000 0.291 64 A C -0.577 177.028 177.584 0.036 0.000 1.086 64 A CA -0.727 51.348 52.037 0.063 0.000 0.677 64 A CB 1.011 20.039 19.000 0.047 0.000 1.278 64 A HN 0.758 nan 8.150 nan 0.000 0.414 65 I N 1.918 122.498 120.570 0.016 0.000 2.371 65 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 65 I C 1.279 177.459 176.117 0.105 0.000 1.028 65 I CA 0.173 61.484 61.300 0.019 0.000 1.345 65 I CB 1.623 39.560 38.000 -0.104 0.000 1.407 65 I HN 0.750 nan 8.210 nan 0.000 0.501 66 T N 0.846 115.444 114.554 0.074 0.000 2.813 66 T HA 0.108 4.457 4.350 -0.001 0.000 0.297 66 T C 1.025 175.732 174.700 0.012 0.000 1.036 66 T CA -0.435 61.690 62.100 0.042 0.000 1.044 66 T CB 0.981 69.852 68.868 0.005 0.000 0.993 66 T HN 0.761 nan 8.240 nan 0.000 0.535 67 E N 0.260 120.342 120.200 -0.197 0.000 2.077 67 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 67 E C 1.282 177.759 176.600 -0.205 0.000 0.989 67 E CA 1.411 57.477 56.400 -0.557 0.000 0.800 67 E CB -0.172 28.985 29.700 -0.905 0.000 0.746 67 E HN 0.712 nan 8.360 nan 0.000 0.452 68 D N 0.209 120.540 120.400 -0.114 0.000 2.218 68 D HA -0.119 4.520 4.640 -0.001 0.000 0.204 68 D C 1.207 177.520 176.300 0.022 0.000 0.976 68 D CA 0.945 54.922 54.000 -0.038 0.000 0.853 68 D CB 0.105 40.886 40.800 -0.031 0.000 0.939 68 D HN 0.096 nan 8.370 nan 0.000 0.481 69 K N -0.526 119.906 120.400 0.053 0.000 2.372 69 K HA 0.063 4.383 4.320 -0.001 0.000 0.200 69 K C 1.282 177.962 176.600 0.134 0.000 1.022 69 K CA -0.334 55.997 56.287 0.074 0.000 1.125 69 K CB 0.160 32.693 32.500 0.055 0.000 0.855 69 K HN 0.138 nan 8.250 nan 0.000 0.524 70 F N 2.501 122.471 119.950 0.033 0.000 2.146 70 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 70 F C 2.406 178.270 175.800 0.107 0.000 1.096 70 F CA 1.614 59.681 58.000 0.113 0.000 1.275 70 F CB 0.224 39.330 39.000 0.177 0.000 1.008 70 F HN 0.004 nan 8.300 nan 0.000 0.480 71 Q N 0.490 120.356 119.800 0.109 0.000 2.119 71 Q HA -0.158 4.181 4.340 -0.001 0.000 0.201 71 Q C 1.802 177.685 176.000 -0.194 0.000 0.972 71 Q CA 1.854 57.635 55.803 -0.038 0.000 0.847 71 Q CB -0.469 28.324 28.738 0.093 0.000 0.903 71 Q HN 0.322 nan 8.270 nan 0.000 0.433 72 D N -1.185 119.160 120.400 -0.091 0.000 2.144 72 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 72 D C 1.535 177.724 176.300 -0.186 0.000 0.984 72 D CA 1.029 54.963 54.000 -0.110 0.000 0.834 72 D CB -0.326 40.457 40.800 -0.028 0.000 0.955 72 D HN 0.369 nan 8.370 nan 0.000 0.465 73 Y N 1.430 121.541 120.300 -0.314 0.000 2.145 73 Y HA -0.134 4.416 4.550 -0.001 0.000 0.286 73 Y C 2.128 177.684 175.900 -0.573 0.000 1.145 73 Y CA 1.298 59.174 58.100 -0.374 0.000 1.148 73 Y CB -0.485 37.763 38.460 -0.354 0.000 0.981 73 Y HN -0.101 nan 8.280 nan 0.000 0.507 74 L N 0.381 121.041 121.223 -0.937 0.000 2.083 74 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 74 L C 2.671 178.439 176.870 -1.837 0.000 1.083 74 L CA 1.591 55.594 54.840 -1.396 0.000 0.752 74 L CB -0.606 40.733 42.059 -1.201 0.000 0.899 74 L HN 0.192 nan 8.230 nan 0.000 0.433 75 K N 0.202 119.803 120.400 -1.331 0.000 2.097 75 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 75 K C 2.260 178.635 176.600 -0.375 0.000 1.049 75 K CA 1.306 57.157 56.287 -0.727 0.000 0.933 75 K CB 0.008 32.355 32.500 -0.255 0.000 0.717 75 K HN 0.316 nan 8.250 nan 0.000 0.442 76 R N 0.328 120.591 120.500 -0.396 0.000 2.092 76 R HA -0.051 4.289 4.340 -0.001 0.000 0.231 76 R C 2.402 178.539 176.300 -0.272 0.000 1.119 76 R CA 0.930 56.877 56.100 -0.254 0.000 0.970 76 R CB -0.236 29.936 30.300 -0.213 0.000 0.864 76 R HN 0.187 nan 8.270 nan 0.000 0.440 77 L N -0.782 120.157 121.223 -0.474 0.000 2.109 77 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 77 L C 2.294 179.085 176.870 -0.132 0.000 1.086 77 L CA 0.850 55.467 54.840 -0.372 0.000 0.760 77 L CB -0.481 41.240 42.059 -0.562 0.000 0.910 77 L HN 0.287 nan 8.230 nan 0.000 0.437 78 W N 0.950 122.158 121.300 -0.153 0.000 2.358 78 W HA -0.111 4.549 4.660 -0.001 0.000 0.303 78 W C 2.706 179.186 176.519 -0.064 0.000 1.208 78 W CA 0.714 58.000 57.345 -0.097 0.000 1.274 78 W CB -0.947 28.461 29.460 -0.087 0.000 1.138 78 W HN 0.164 nan 8.180 nan 0.000 0.515 79 R N 0.025 120.625 120.500 0.166 0.000 2.092 79 R HA -0.121 4.218 4.340 -0.001 0.000 0.231 79 R C 1.906 178.240 176.300 0.057 0.000 1.119 79 R CA 1.126 57.280 56.100 0.090 0.000 0.970 79 R CB -0.361 29.970 30.300 0.053 0.000 0.864 79 R HN -0.009 nan 8.270 nan 0.000 0.440 80 E N 0.991 121.203 120.200 0.021 0.000 2.150 80 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 80 E C 1.946 178.580 176.600 0.058 0.000 0.985 80 E CA 1.044 57.455 56.400 0.019 0.000 0.814 80 E CB -0.009 29.671 29.700 -0.033 0.000 0.752 80 E HN 0.428 nan 8.360 nan 0.000 0.466 81 Q N 0.402 120.247 119.800 0.074 0.000 2.096 81 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 81 Q C 2.226 178.311 176.000 0.142 0.000 0.982 81 Q CA 1.552 57.418 55.803 0.106 0.000 0.850 81 Q CB -0.156 28.646 28.738 0.107 0.000 0.901 81 Q HN 0.136 nan 8.270 nan 0.000 0.422 82 K N 0.800 121.271 120.400 0.118 0.000 2.009 82 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 82 K C 2.160 178.844 176.600 0.140 0.000 1.049 82 K CA 1.327 57.690 56.287 0.127 0.000 0.929 82 K CB -0.038 32.512 32.500 0.084 0.000 0.714 82 K HN -0.009 nan 8.250 nan 0.000 0.440 83 R N -0.139 120.419 120.500 0.096 0.000 2.066 83 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 83 R C 2.233 178.580 176.300 0.078 0.000 1.131 83 R CA 1.236 57.372 56.100 0.061 0.000 0.955 83 R CB -0.313 30.016 30.300 0.048 0.000 0.851 83 R HN 0.297 nan 8.270 nan 0.000 0.432 84 A N 1.070 123.979 122.820 0.148 0.000 1.927 84 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 84 A C 1.997 179.699 177.584 0.197 0.000 1.185 84 A CA 1.571 53.740 52.037 0.221 0.000 0.639 84 A CB -1.214 17.894 19.000 0.181 0.000 0.820 84 A HN 0.750 nan 8.150 nan 0.000 0.451 85 W N 0.536 121.865 121.300 0.050 0.000 2.408 85 W HA -0.108 4.552 4.660 -0.000 0.000 0.311 85 W C 1.925 178.440 176.519 -0.006 0.000 1.190 85 W CA 1.728 59.090 57.345 0.029 0.000 1.321 85 W CB -0.281 29.188 29.460 0.014 0.000 1.143 85 W HN 0.539 nan 8.180 nan 0.000 0.501 86 E N 0.219 120.399 120.200 -0.033 0.000 2.077 86 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 86 E C 1.963 178.386 176.600 -0.294 0.000 0.989 86 E CA 1.576 57.891 56.400 -0.142 0.000 0.800 86 E CB -0.288 29.399 29.700 -0.021 0.000 0.746 86 E HN 0.420 nan 8.360 nan 0.000 0.452 87 E N -0.823 119.161 120.200 -0.359 0.000 2.170 87 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 87 E C 0.777 176.886 176.600 -0.818 0.000 0.981 87 E CA 0.672 56.686 56.400 -0.644 0.000 0.830 87 E CB 0.326 29.486 29.700 -0.899 0.000 0.775 87 E HN 0.309 nan 8.360 nan 0.000 0.470 88 Y N -0.832 119.347 120.300 -0.201 0.000 2.563 88 Y HA 0.305 4.855 4.550 -0.001 0.000 0.250 88 Y C 0.868 176.573 175.900 -0.324 0.000 1.126 88 Y CA 0.104 58.085 58.100 -0.198 0.000 1.231 88 Y CB 1.053 39.450 38.460 -0.104 0.000 1.288 88 Y HN 0.002 nan 8.280 nan 0.000 0.537 92 L N 7.225 128.505 121.223 0.095 0.000 2.276 92 L HA 0.627 4.967 4.340 -0.001 0.000 0.286 92 L C -0.753 176.138 176.870 0.035 0.000 1.061 92 L CA -0.239 54.617 54.840 0.027 0.000 0.807 92 L CB 0.720 42.788 42.059 0.015 0.000 1.177 92 L HN 0.427 nan 8.230 nan 0.000 0.429 93 I N 6.798 127.383 120.570 0.024 0.000 2.362 93 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 93 I C -2.183 173.945 176.117 0.019 0.000 0.994 93 I CA -2.275 59.055 61.300 0.050 0.000 1.158 93 I CB 1.449 39.508 38.000 0.098 0.000 1.315 93 I HN 0.448 nan 8.210 nan 0.000 0.451 94 P HA 0.201 nan 4.420 nan 0.000 0.271 94 P C -0.036 177.279 177.300 0.026 0.000 1.220 94 P CA 0.072 63.143 63.100 -0.048 0.000 0.768 94 P CB 0.957 32.618 31.700 -0.065 0.000 0.848 95 G N 0.871 109.695 108.800 0.040 0.000 2.827 95 G HA2 0.666 4.626 3.960 -0.001 0.000 0.296 95 G HA3 0.666 4.626 3.960 -0.001 0.000 0.296 95 G C -1.710 173.299 174.900 0.181 0.000 1.362 95 G CA -0.682 44.477 45.100 0.097 0.000 0.809 95 G HN 0.526 nan 8.290 nan 0.000 0.522 96 V N -1.034 118.953 119.914 0.122 0.000 3.167 96 V HA 0.640 4.759 4.120 -0.001 0.000 0.293 96 V C -1.667 174.424 176.094 -0.006 0.000 1.379 96 V CA -0.748 61.619 62.300 0.112 0.000 1.019 96 V CB 2.216 34.180 31.823 0.236 0.000 1.115 96 V HN 0.860 nan 8.190 nan 0.000 0.442 97 E N 4.288 124.463 120.200 -0.041 0.000 2.102 97 E HA 0.471 4.821 4.350 -0.001 0.000 0.263 97 E C -0.954 175.652 176.600 0.010 0.000 0.894 97 E CA -0.585 55.784 56.400 -0.051 0.000 0.746 97 E CB 1.156 30.810 29.700 -0.076 0.000 1.129 97 E HN 0.623 nan 8.360 nan 0.000 0.416 98 I N 4.257 124.826 120.570 -0.002 0.000 2.406 98 I HA 0.059 4.229 4.170 -0.001 0.000 0.293 98 I C -0.153 175.973 176.117 0.015 0.000 1.101 98 I CA 0.377 61.670 61.300 -0.011 0.000 1.334 98 I CB 0.865 38.861 38.000 -0.007 0.000 1.421 98 I HN 0.363 nan 8.210 nan 0.000 0.513 99 T N 4.900 119.425 114.554 -0.050 0.000 2.963 99 T HA 0.183 4.533 4.350 -0.001 0.000 0.343 99 T C 0.022 174.640 174.700 -0.135 0.000 1.146 99 T CA -0.597 61.390 62.100 -0.187 0.000 1.016 99 T CB 0.098 68.830 68.868 -0.225 0.000 1.046 99 T HN 0.358 nan 8.240 nan 0.000 0.496 100 N N 2.949 121.558 118.700 -0.152 0.000 2.500 100 N HA 0.180 4.920 4.740 -0.001 0.000 0.236 100 N C 0.364 175.770 175.510 -0.174 0.000 1.022 100 N CA -0.423 52.439 53.050 -0.314 0.000 0.935 100 N CB 0.594 38.555 38.487 -0.877 0.000 1.147 100 N HN 0.259 nan 8.380 nan 0.000 0.512 101 N N 1.276 119.929 118.700 -0.077 0.000 2.422 101 N HA 0.006 4.746 4.740 -0.001 0.000 0.181 101 N C 0.956 176.393 175.510 -0.121 0.000 1.080 101 N CA 0.480 53.511 53.050 -0.030 0.000 0.893 101 N CB 0.405 38.895 38.487 0.004 0.000 0.973 101 N HN 0.467 nan 8.380 nan 0.000 0.456 102 T N 0.620 115.088 114.554 -0.143 0.000 2.698 102 T HA -0.037 4.313 4.350 -0.001 0.000 0.260 102 T C 0.736 175.336 174.700 -0.168 0.000 1.044 102 T CA 1.055 63.074 62.100 -0.135 0.000 1.149 102 T CB -0.032 68.772 68.868 -0.106 0.000 0.864 102 T HN 0.183 nan 8.240 nan 0.000 0.419 103 D N 0.624 120.897 120.400 -0.213 0.000 2.349 103 D HA 0.250 4.890 4.640 -0.001 0.000 0.214 103 D C 0.411 176.622 176.300 -0.147 0.000 1.063 103 D CA 0.017 53.911 54.000 -0.177 0.000 0.847 103 D CB 0.044 40.785 40.800 -0.097 0.000 0.933 103 D HN 0.279 nan 8.370 nan 0.000 0.513 104 L N 0.655 121.733 121.223 -0.240 0.000 3.472 104 L HA -0.262 4.078 4.340 -0.001 0.000 0.485 104 L C -1.316 175.724 176.870 0.283 0.000 1.312 104 L CA 0.173 54.861 54.840 -0.253 0.000 0.869 104 L CB -2.186 39.495 42.059 -0.631 0.000 1.687 104 L HN 0.222 nan 8.230 nan 0.000 0.853 105 Y N -2.435 118.098 120.300 0.388 0.000 2.457 105 Y HA 0.752 5.302 4.550 -0.001 0.000 0.343 105 Y C -0.024 176.202 175.900 0.545 0.000 0.994 105 Y CA -1.050 57.316 58.100 0.444 0.000 1.031 105 Y CB 1.078 39.722 38.460 0.307 0.000 1.246 105 Y HN 0.096 nan 8.280 nan 0.000 0.449 106 H N 4.431 123.736 119.070 0.392 0.000 2.589 106 H HA 0.633 5.188 4.556 -0.001 0.000 0.335 106 H C -1.148 174.253 175.328 0.121 0.000 1.019 106 H CA -0.915 55.276 56.048 0.239 0.000 1.213 106 H CB 2.080 31.967 29.762 0.208 0.000 1.472 106 H HN 0.618 nan 8.280 nan 0.000 0.508 107 I N 3.944 124.636 120.570 0.203 0.000 2.436 107 I HA 0.191 4.361 4.170 -0.001 0.000 0.289 107 I C -0.342 175.780 176.117 0.008 0.000 1.010 107 I CA -0.964 60.382 61.300 0.077 0.000 1.098 107 I CB 2.145 40.236 38.000 0.152 0.000 1.266 107 I HN 0.248 nan 8.210 nan 0.000 0.434 108 V N 5.537 125.412 119.914 -0.066 0.000 2.407 108 V HA 0.591 4.711 4.120 -0.001 0.000 0.278 108 V C 0.393 176.456 176.094 -0.051 0.000 1.037 108 V CA -0.410 61.823 62.300 -0.111 0.000 0.900 108 V CB 1.403 33.093 31.823 -0.221 0.000 0.983 108 V HN 0.822 nan 8.190 nan 0.000 0.459 109 A N 5.323 128.127 122.820 -0.027 0.000 2.287 109 A HA 0.802 5.122 4.320 -0.001 0.000 0.317 109 A C -0.737 176.856 177.584 0.015 0.000 1.220 109 A CA -0.484 51.551 52.037 -0.003 0.000 0.835 109 A CB 1.259 20.268 19.000 0.014 0.000 1.180 109 A HN 0.627 nan 8.150 nan 0.000 0.500 110 V N 2.677 122.592 119.914 0.001 0.000 2.417 110 V HA 0.453 4.572 4.120 -0.001 0.000 0.291 110 V C 0.025 176.139 176.094 0.034 0.000 1.024 110 V CA 0.106 62.422 62.300 0.027 0.000 0.861 110 V CB 1.164 32.986 31.823 -0.002 0.000 0.985 110 V HN 1.098 nan 8.190 nan 0.000 0.436 111 D N 2.924 123.362 120.400 0.064 0.000 2.737 111 D HA -0.165 4.475 4.640 -0.001 0.000 0.243 111 D C -0.625 175.728 176.300 0.088 0.000 1.109 111 D CA 0.839 54.882 54.000 0.071 0.000 0.702 111 D CB -0.558 40.271 40.800 0.048 0.000 1.068 111 D HN 0.384 nan 8.370 nan 0.000 0.432 112 V N 0.942 120.928 119.914 0.120 0.000 2.644 112 V HA 0.522 4.642 4.120 -0.001 0.000 0.295 112 V C 1.208 177.437 176.094 0.225 0.000 1.053 112 V CA 0.274 62.675 62.300 0.167 0.000 0.987 112 V CB 1.760 33.715 31.823 0.220 0.000 1.006 112 V HN 0.298 nan 8.190 nan 0.000 0.472 113 K N 2.664 123.213 120.400 0.249 0.000 2.511 113 K HA 0.413 4.733 4.320 -0.001 0.000 0.209 113 K C -0.168 176.649 176.600 0.362 0.000 1.301 113 K CA 0.145 56.607 56.287 0.291 0.000 0.967 113 K CB 0.722 33.343 32.500 0.201 0.000 1.109 113 K HN 0.725 nan 8.250 nan 0.000 0.561 114 E N -0.316 120.096 120.200 0.353 0.000 2.340 114 E HA 0.183 4.532 4.350 -0.001 0.000 0.273 114 E C -1.588 175.123 176.600 0.185 0.000 0.891 114 E CA -1.096 55.500 56.400 0.326 0.000 0.757 114 E CB 1.848 31.654 29.700 0.177 0.000 1.231 114 E HN -0.035 nan 8.360 nan 0.000 0.439 115 Y N 1.662 121.856 120.300 -0.176 0.000 2.497 115 Y HA 0.246 4.796 4.550 -0.001 0.000 0.334 115 Y C -0.840 174.871 175.900 -0.315 0.000 1.199 115 Y CA 0.206 57.868 58.100 -0.730 0.000 1.425 115 Y CB 0.618 38.654 38.460 -0.708 0.000 1.291 115 Y HN 0.173 nan 8.280 nan 0.000 0.562 116 V N 6.081 125.491 119.914 -0.839 0.000 2.577 116 V HA 0.128 4.247 4.120 -0.001 0.000 0.303 116 V C -0.917 174.791 176.094 -0.644 0.000 1.042 116 V CA -1.216 60.809 62.300 -0.458 0.000 0.872 116 V CB 1.666 33.323 31.823 -0.277 0.000 0.998 116 V HN 0.772 nan 8.190 nan 0.000 0.423 117 D N 6.896 127.173 120.400 -0.205 0.000 2.389 117 D HA 0.134 4.773 4.640 -0.001 0.000 0.263 117 D C -1.515 174.736 176.300 -0.080 0.000 1.255 117 D CA -1.446 52.527 54.000 -0.046 0.000 0.914 117 D CB 1.721 42.575 40.800 0.090 0.000 1.116 117 D HN 0.226 nan 8.370 nan 0.000 0.502 118 P HA -0.062 nan 4.420 nan 0.000 0.225 118 P C 0.996 178.320 177.300 0.041 0.000 1.148 118 P CA 0.602 63.684 63.100 -0.031 0.000 0.779 118 P CB 0.292 31.953 31.700 -0.065 0.000 0.780 119 S N -0.851 114.869 115.700 0.033 0.000 2.453 119 S HA 0.002 4.471 4.470 -0.001 0.000 0.231 119 S C 0.969 175.630 174.600 0.101 0.000 1.005 119 S CA 0.406 58.636 58.200 0.049 0.000 0.949 119 S CB -0.711 62.508 63.200 0.032 0.000 0.774 119 S HN 0.128 nan 8.310 nan 0.000 0.510 120 L N 1.874 123.156 121.223 0.098 0.000 2.476 120 L HA 0.200 4.540 4.340 -0.001 0.000 0.264 120 L C -2.208 174.741 176.870 0.131 0.000 1.224 120 L CA -2.042 52.850 54.840 0.086 0.000 0.821 120 L CB -0.387 41.699 42.059 0.045 0.000 1.101 120 L HN -0.056 nan 8.230 nan 0.000 0.488 121 P HA -0.044 nan 4.420 nan 0.000 0.268 121 P C 0.851 178.138 177.300 -0.022 0.000 1.208 121 P CA -0.171 62.962 63.100 0.056 0.000 0.777 121 P CB 0.527 32.258 31.700 0.052 0.000 0.875 122 V N 2.068 121.903 119.914 -0.132 0.000 2.231 122 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 122 V C 2.201 178.196 176.094 -0.165 0.000 1.058 122 V CA 1.939 64.073 62.300 -0.278 0.000 1.022 122 V CB -0.916 30.643 31.823 -0.439 0.000 0.640 122 V HN 0.630 nan 8.190 nan 0.000 0.445 123 E N -0.524 119.642 120.200 -0.057 0.000 2.204 123 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 123 E C 2.211 178.767 176.600 -0.074 0.000 0.990 123 E CA 0.934 57.291 56.400 -0.072 0.000 0.821 123 E CB -0.116 29.581 29.700 -0.005 0.000 0.750 123 E HN 0.695 nan 8.360 nan 0.000 0.477 124 E N 0.341 120.515 120.200 -0.044 0.000 2.046 124 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 124 E C 2.285 178.856 176.600 -0.050 0.000 0.982 124 E CA 0.426 56.806 56.400 -0.034 0.000 0.800 124 E CB -0.053 29.642 29.700 -0.008 0.000 0.756 124 E HN 0.225 nan 8.360 nan 0.000 0.449 125 I N 0.826 121.363 120.570 -0.054 0.000 2.151 125 I HA -0.299 3.871 4.170 -0.001 0.000 0.243 125 I C 2.396 178.457 176.117 -0.093 0.000 1.080 125 I CA 1.018 62.282 61.300 -0.061 0.000 1.339 125 I CB -0.267 37.712 38.000 -0.034 0.000 1.039 125 I HN 0.003 nan 8.210 nan 0.000 0.409 126 V N 0.565 120.392 119.914 -0.145 0.000 2.358 126 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 126 V C 2.514 178.525 176.094 -0.138 0.000 1.047 126 V CA 2.054 64.239 62.300 -0.192 0.000 1.035 126 V CB -0.620 30.991 31.823 -0.353 0.000 0.658 126 V HN 0.436 nan 8.190 nan 0.000 0.452 127 E N 1.001 121.135 120.200 -0.111 0.000 2.058 127 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 127 E C 2.041 178.607 176.600 -0.058 0.000 0.997 127 E CA 1.721 58.075 56.400 -0.078 0.000 0.801 127 E CB -0.311 29.353 29.700 -0.060 0.000 0.746 127 E HN 0.409 nan 8.360 nan 0.000 0.450 128 K N -0.061 120.307 120.400 -0.052 0.000 2.032 128 K HA -0.057 4.263 4.320 -0.001 0.000 0.209 128 K C 2.141 178.720 176.600 -0.035 0.000 1.048 128 K CA 1.529 57.794 56.287 -0.037 0.000 0.927 128 K CB -0.409 32.068 32.500 -0.038 0.000 0.712 128 K HN 0.200 nan 8.250 nan 0.000 0.441 129 L N -0.001 121.192 121.223 -0.050 0.000 2.141 129 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 129 L C 2.003 178.851 176.870 -0.038 0.000 1.094 129 L CA 0.983 55.800 54.840 -0.039 0.000 0.763 129 L CB -0.217 41.811 42.059 -0.052 0.000 0.908 129 L HN 0.023 nan 8.230 nan 0.000 0.437 130 K N 0.429 120.797 120.400 -0.053 0.000 2.103 130 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 130 K C 1.927 178.508 176.600 -0.032 0.000 1.052 130 K CA 1.054 57.311 56.287 -0.050 0.000 0.945 130 K CB -0.097 32.365 32.500 -0.065 0.000 0.722 130 K HN 0.267 nan 8.250 nan 0.000 0.443 131 E N 0.233 120.417 120.200 -0.026 0.000 2.209 131 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 131 E C 1.553 178.152 176.600 -0.002 0.000 0.993 131 E CA 1.009 57.401 56.400 -0.014 0.000 0.819 131 E CB 0.006 29.701 29.700 -0.010 0.000 0.745 131 E HN 0.397 nan 8.360 nan 0.000 0.477 132 Q N 0.282 120.084 119.800 0.003 0.000 2.425 132 Q HA 0.002 4.342 4.340 -0.001 0.000 0.204 132 Q C 0.054 176.062 176.000 0.013 0.000 0.933 132 Q CA -0.084 55.731 55.803 0.020 0.000 0.939 132 Q CB 0.164 28.925 28.738 0.039 0.000 1.044 132 Q HN 0.131 nan 8.270 nan 0.000 0.513 133 N N 0.246 118.944 118.700 -0.004 0.000 2.727 133 N HA -0.184 4.556 4.740 -0.001 0.000 0.251 133 N C -1.486 174.020 175.510 -0.007 0.000 1.040 133 N CA 0.745 53.788 53.050 -0.012 0.000 0.712 133 N CB -0.964 37.516 38.487 -0.012 0.000 0.912 133 N HN 0.371 nan 8.380 nan 0.000 0.545 134 A N 0.253 123.067 122.820 -0.010 0.000 2.306 134 A HA 0.703 5.023 4.320 -0.001 0.000 0.330 134 A C -0.024 177.538 177.584 -0.036 0.000 1.146 134 A CA -0.699 51.333 52.037 -0.008 0.000 0.827 134 A CB 0.977 19.983 19.000 0.010 0.000 1.178 134 A HN 0.459 nan 8.150 nan 0.000 0.490 135 L N 2.186 123.379 121.223 -0.050 0.000 2.305 135 L HA 0.549 4.889 4.340 -0.001 0.000 0.281 135 L C -0.705 176.120 176.870 -0.075 0.000 1.085 135 L CA 0.234 55.022 54.840 -0.085 0.000 0.813 135 L CB 1.297 43.269 42.059 -0.145 0.000 1.157 135 L HN 0.362 nan 8.230 nan 0.000 0.436 136 V N 7.147 127.024 119.914 -0.061 0.000 2.350 136 V HA 0.438 4.558 4.120 -0.001 0.000 0.285 136 V C 0.053 176.173 176.094 0.044 0.000 1.014 136 V CA -0.425 61.870 62.300 -0.009 0.000 0.831 136 V CB 1.129 32.932 31.823 -0.034 0.000 1.000 136 V HN 0.594 nan 8.190 nan 0.000 0.433 137 I N 3.638 124.201 120.570 -0.011 0.000 2.377 137 I HA 0.639 4.808 4.170 -0.001 0.000 0.293 137 I C 0.660 176.593 176.117 -0.307 0.000 0.987 137 I CA -0.611 60.626 61.300 -0.106 0.000 1.185 137 I CB 1.904 39.863 38.000 -0.070 0.000 1.341 137 I HN 0.651 nan 8.210 nan 0.000 0.455 138 A N 5.702 128.037 122.820 -0.809 0.000 2.376 138 A HA 0.665 4.985 4.320 -0.001 0.000 0.298 138 A C 0.340 177.757 177.584 -0.277 0.000 1.271 138 A CA -0.375 50.956 52.037 -1.176 0.000 0.926 138 A CB -0.035 17.487 19.000 -2.464 0.000 1.141 138 A HN 0.791 nan 8.150 nan 0.000 0.539 139 A N 3.005 125.797 122.820 -0.047 0.000 2.401 139 A HA 0.460 4.780 4.320 -0.001 0.000 0.259 139 A C 0.251 178.064 177.584 0.381 0.000 1.103 139 A CA -0.290 51.876 52.037 0.216 0.000 0.789 139 A CB 0.001 19.105 19.000 0.174 0.000 1.035 139 A HN 0.902 nan 8.150 nan 0.000 0.491 140 H N 3.564 122.734 119.070 0.165 0.000 2.527 140 H HA 0.333 4.888 4.556 -0.001 0.000 0.321 140 H C -2.298 172.677 175.328 -0.589 0.000 1.087 140 H CA -1.612 54.138 56.048 -0.497 0.000 1.337 140 H CB 1.418 30.596 29.762 -0.973 0.000 1.440 140 H HN 0.459 nan 8.280 nan 0.000 0.490 141 P HA -0.044 nan 4.420 nan 0.000 0.268 141 P C -0.293 176.776 177.300 -0.384 0.000 1.205 141 P CA -0.091 62.456 63.100 -0.921 0.000 0.771 141 P CB 1.127 31.849 31.700 -1.629 0.000 0.858 142 D N 1.406 121.700 120.400 -0.176 0.000 2.357 142 D HA 0.053 4.692 4.640 -0.001 0.000 0.242 142 D C 1.419 177.726 176.300 0.012 0.000 1.153 142 D CA -0.478 53.526 54.000 0.005 0.000 0.918 142 D CB 0.764 41.560 40.800 -0.007 0.000 1.181 142 D HN 0.306 nan 8.370 nan 0.000 0.435 143 R N 1.516 122.084 120.500 0.113 0.000 2.127 143 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 143 R C 2.521 178.855 176.300 0.057 0.000 1.134 143 R CA 2.525 58.687 56.100 0.103 0.000 0.975 143 R CB -1.951 28.426 30.300 0.128 0.000 0.865 143 R HN 0.756 nan 8.270 nan 0.000 0.447 144 K N 2.579 123.006 120.400 0.045 0.000 2.442 144 K HA -0.088 4.232 4.320 -0.001 0.000 0.198 144 K C 1.354 177.976 176.600 0.037 0.000 1.044 144 K CA 1.426 57.737 56.287 0.040 0.000 0.948 144 K CB -0.926 31.598 32.500 0.039 0.000 0.762 144 K HN 0.959 nan 8.250 nan 0.000 0.472 152 S N 0.531 116.179 115.700 -0.086 0.000 2.422 152 S HA 0.629 5.098 4.470 -0.001 0.000 0.298 152 S C -0.927 173.665 174.600 -0.012 0.000 1.118 152 S CA -0.284 57.937 58.200 0.036 0.000 1.083 152 S CB 0.290 63.529 63.200 0.065 0.000 0.971 152 S HN 0.501 nan 8.310 nan 0.000 0.478 153 W N 5.164 126.528 121.300 0.106 0.000 2.316 153 W HA 0.324 4.983 4.660 -0.001 0.000 0.311 153 W C 1.101 177.806 176.519 0.309 0.000 1.217 153 W CA -0.617 56.832 57.345 0.174 0.000 1.199 153 W CB 0.257 29.779 29.460 0.103 0.000 1.202 153 W HN 0.825 nan 8.180 nan 0.000 0.528 154 Y N 2.359 122.884 120.300 0.374 0.000 2.145 154 Y HA -0.245 4.305 4.550 -0.001 0.000 0.286 154 Y C 1.760 177.866 175.900 0.342 0.000 1.145 154 Y CA 2.003 60.295 58.100 0.321 0.000 1.148 154 Y CB -0.410 38.257 38.460 0.345 0.000 0.981 154 Y HN 0.375 nan 8.280 nan 0.000 0.507 155 L N -1.943 119.331 121.223 0.086 0.000 2.083 155 L HA -0.229 4.111 4.340 -0.001 0.000 0.209 155 L C 2.136 178.988 176.870 -0.029 0.000 1.083 155 L CA 1.576 56.289 54.840 -0.212 0.000 0.752 155 L CB -0.854 40.867 42.059 -0.564 0.000 0.899 155 L HN 0.287 nan 8.230 nan 0.000 0.433 156 W N -0.409 121.045 121.300 0.257 0.000 2.584 156 W HA 0.077 4.737 4.660 -0.000 0.000 0.264 156 W C 2.508 179.112 176.519 0.142 0.000 1.264 156 W CA 0.577 58.042 57.345 0.201 0.000 1.306 156 W CB -0.192 29.305 29.460 0.061 0.000 1.110 156 W HN 0.016 nan 8.180 nan 0.000 0.606 157 A N -0.328 122.684 122.820 0.320 0.000 2.123 157 A HA 0.047 4.367 4.320 -0.001 0.000 0.214 157 A C 0.894 178.563 177.584 0.141 0.000 1.152 157 A CA 0.723 52.891 52.037 0.219 0.000 0.728 157 A CB -0.356 18.784 19.000 0.232 0.000 0.814 157 A HN 0.139 nan 8.150 nan 0.000 0.464 161 R N 0.831 121.266 120.500 -0.108 0.000 2.091 161 R HA -0.012 4.328 4.340 -0.001 0.000 0.238 161 R C 0.764 176.865 176.300 -0.332 0.000 1.136 161 R CA 1.829 57.740 56.100 -0.315 0.000 0.959 161 R CB -0.143 29.813 30.300 -0.573 0.000 0.856 161 R HN 0.095 nan 8.270 nan 0.000 0.437 162 F N 0.790 120.819 119.950 0.131 0.000 2.645 162 F HA 0.233 4.760 4.527 -0.001 0.000 0.300 162 F C 1.704 177.692 175.800 0.312 0.000 1.115 162 F CA -0.040 58.089 58.000 0.215 0.000 1.355 162 F CB 0.067 39.293 39.000 0.377 0.000 1.026 162 F HN 0.008 nan 8.300 nan 0.000 0.536 163 K N 0.459 121.012 120.400 0.254 0.000 2.147 163 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 163 K C 0.383 176.980 176.600 -0.005 0.000 1.049 163 K CA 1.661 57.943 56.287 -0.009 0.000 0.936 163 K CB 0.048 32.447 32.500 -0.168 0.000 0.722 163 K HN 0.077 nan 8.250 nan 0.000 0.446 164 D N -0.503 119.910 120.400 0.022 0.000 2.424 164 D HA 0.048 4.688 4.640 -0.001 0.000 0.220 164 D C 0.420 176.693 176.300 -0.046 0.000 1.150 164 D CA 0.183 54.172 54.000 -0.019 0.000 0.831 164 D CB 1.116 41.895 40.800 -0.035 0.000 0.981 164 D HN 0.123 nan 8.370 nan 0.000 0.500 165 T N -0.479 114.046 114.554 -0.049 0.000 3.046 165 T HA 0.145 4.495 4.350 -0.001 0.000 0.242 165 T C 0.449 174.818 174.700 -0.553 0.000 1.018 165 T CA 0.242 62.157 62.100 -0.309 0.000 1.131 165 T CB 0.384 69.033 68.868 -0.366 0.000 0.904 165 T HN -0.043 nan 8.240 nan 0.000 0.459 166 F N 2.001 121.877 119.950 -0.123 0.000 2.422 166 F HA 0.379 4.906 4.527 -0.000 0.000 0.333 166 F C 1.107 176.831 175.800 -0.127 0.000 1.095 166 F CA -1.342 56.508 58.000 -0.251 0.000 1.038 166 F CB 0.953 39.558 39.000 -0.658 0.000 1.156 166 F HN -0.080 nan 8.300 nan 0.000 0.483 167 D N 1.416 121.841 120.400 0.042 0.000 2.183 167 D HA 0.136 4.776 4.640 -0.001 0.000 0.203 167 D C 0.428 176.765 176.300 0.062 0.000 0.969 167 D CA 0.994 55.004 54.000 0.015 0.000 0.842 167 D CB 0.258 41.035 40.800 -0.039 0.000 0.957 167 D HN 0.451 nan 8.370 nan 0.000 0.484 168 A N -0.595 122.271 122.820 0.076 0.000 2.608 168 A HA 0.499 4.819 4.320 -0.001 0.000 0.292 168 A C -2.008 175.635 177.584 0.099 0.000 1.066 168 A CA -0.824 51.316 52.037 0.170 0.000 0.676 168 A CB 0.715 19.774 19.000 0.099 0.000 1.277 168 A HN 0.016 nan 8.150 nan 0.000 0.413 169 W N 0.642 122.033 121.300 0.151 0.000 2.606 169 W HA 0.581 5.241 4.660 -0.001 0.000 0.332 169 W C 0.201 176.922 176.519 0.338 0.000 1.052 169 W CA -0.349 57.099 57.345 0.172 0.000 1.223 169 W CB 1.206 30.776 29.460 0.183 0.000 1.383 169 W HN 0.698 nan 8.180 nan 0.000 0.524 170 E N 2.567 123.139 120.200 0.620 0.000 2.292 170 E HA 0.016 4.366 4.350 -0.001 0.000 0.265 170 E C 0.862 177.825 176.600 0.606 0.000 1.093 170 E CA 0.044 56.783 56.400 0.564 0.000 0.922 170 E CB 0.598 30.608 29.700 0.517 0.000 1.001 170 E HN 0.531 nan 8.360 nan 0.000 0.444 171 I N 2.675 123.503 120.570 0.430 0.000 3.419 171 I HA 0.104 4.273 4.170 -0.001 0.000 0.286 171 I C 0.092 176.198 176.117 -0.018 0.000 1.268 171 I CA 0.401 61.842 61.300 0.234 0.000 1.414 171 I CB 0.323 38.362 38.000 0.065 0.000 1.074 171 I HN 0.451 nan 8.210 nan 0.000 0.457 172 A N 0.705 123.550 122.820 0.042 0.000 2.605 172 A HA 0.589 4.909 4.320 -0.001 0.000 0.294 172 A C -1.394 176.261 177.584 0.120 0.000 1.062 172 A CA -0.638 51.247 52.037 -0.254 0.000 0.682 172 A CB 1.145 19.787 19.000 -0.597 0.000 1.278 172 A HN 0.142 nan 8.150 nan 0.000 0.410 173 N N 0.989 119.760 118.700 0.118 0.000 2.666 173 N HA 0.310 5.049 4.740 -0.001 0.000 0.260 173 N C 0.295 175.922 175.510 0.194 0.000 1.077 173 N CA -0.334 52.865 53.050 0.250 0.000 1.026 173 N CB 1.137 39.891 38.487 0.445 0.000 1.653 173 N HN 0.835 nan 8.380 nan 0.000 0.533 174 R N 1.407 122.003 120.500 0.160 0.000 3.934 174 R HA -0.212 4.127 4.340 -0.001 0.000 0.384 174 R C -0.392 176.017 176.300 0.183 0.000 0.241 174 R CA 1.433 57.600 56.100 0.113 0.000 1.241 174 R CB -1.270 29.052 30.300 0.037 0.000 0.999 174 R HN 0.714 nan 8.270 nan 0.000 0.562 175 D N 2.232 122.720 120.400 0.146 0.000 2.424 175 D HA 0.198 4.837 4.640 -0.001 0.000 0.220 175 D C -0.488 175.955 176.300 0.238 0.000 1.150 175 D CA 0.284 54.363 54.000 0.132 0.000 0.831 175 D CB 0.166 40.995 40.800 0.048 0.000 0.981 175 D HN 0.183 nan 8.370 nan 0.000 0.500 176 D N 0.572 121.053 120.400 0.134 0.000 2.342 176 D HA 0.380 5.020 4.640 -0.001 0.000 0.243 176 D C 0.188 176.069 176.300 -0.698 0.000 1.019 176 D CA -0.438 53.441 54.000 -0.202 0.000 0.864 176 D CB 2.708 43.353 40.800 -0.257 0.000 1.315 176 D HN -0.062 nan 8.370 nan 0.000 0.468 177 L N 0.802 121.545 121.223 -0.800 0.000 2.334 177 L HA 0.473 4.813 4.340 -0.001 0.000 0.273 177 L C -0.874 175.374 176.870 -1.037 0.000 1.013 177 L CA -0.897 53.353 54.840 -0.983 0.000 0.816 177 L CB 1.123 42.794 42.059 -0.645 0.000 1.278 177 L HN 0.215 nan 8.230 nan 0.000 0.431 178 F N 1.066 120.804 119.950 -0.353 0.000 2.434 178 F HA 0.297 4.824 4.527 -0.001 0.000 0.367 178 F C 0.962 176.635 175.800 -0.211 0.000 1.093 178 F CA -0.965 56.823 58.000 -0.352 0.000 1.085 178 F CB 0.628 39.234 39.000 -0.656 0.000 1.322 178 F HN 0.395 nan 8.300 nan 0.000 0.452 179 N N 1.203 119.881 118.700 -0.037 0.000 2.364 179 N HA -0.196 4.544 4.740 -0.001 0.000 0.183 179 N C 2.063 177.553 175.510 -0.033 0.000 1.022 179 N CA 1.582 54.593 53.050 -0.065 0.000 0.883 179 N CB 0.243 38.690 38.487 -0.067 0.000 0.965 179 N HN 0.498 nan 8.380 nan 0.000 0.438 180 S N -0.992 114.719 115.700 0.019 0.000 2.387 180 S HA -0.155 4.314 4.470 -0.001 0.000 0.230 180 S C 2.024 176.575 174.600 -0.081 0.000 1.035 180 S CA 1.529 59.727 58.200 -0.004 0.000 1.014 180 S CB -0.914 62.339 63.200 0.088 0.000 0.836 180 S HN 0.081 nan 8.310 nan 0.000 0.466 181 V N 2.350 122.279 119.914 0.025 0.000 2.295 181 V HA -0.059 4.061 4.120 -0.001 0.000 0.246 181 V C 2.968 179.030 176.094 -0.054 0.000 1.049 181 V CA 1.956 64.255 62.300 -0.002 0.000 1.024 181 V CB -1.748 30.214 31.823 0.232 0.000 0.648 181 V HN 0.665 nan 8.190 nan 0.000 0.447 182 G N -0.517 108.247 108.800 -0.060 0.000 2.394 182 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.214 182 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.214 182 G C 1.694 176.553 174.900 -0.068 0.000 1.176 182 G CA 0.999 46.049 45.100 -0.083 0.000 0.786 182 G HN 0.334 nan 8.290 nan 0.000 0.533 183 V N 0.924 120.786 119.914 -0.086 0.000 2.324 183 V HA -0.204 3.916 4.120 -0.001 0.000 0.250 183 V C 2.656 178.697 176.094 -0.089 0.000 1.060 183 V CA 2.256 64.509 62.300 -0.077 0.000 1.042 183 V CB -0.339 31.438 31.823 -0.076 0.000 0.650 183 V HN 0.385 nan 8.190 nan 0.000 0.450 184 K N -0.487 119.809 120.400 -0.173 0.000 2.459 184 K HA 0.028 4.348 4.320 -0.001 0.000 0.193 184 K C 0.468 177.052 176.600 -0.026 0.000 1.030 184 K CA 0.006 56.165 56.287 -0.214 0.000 1.026 184 K CB 0.111 32.226 32.500 -0.642 0.000 0.809 184 K HN 0.256 nan 8.250 nan 0.000 0.504 185 K N 0.075 120.493 120.400 0.030 0.000 3.129 185 K HA -0.180 4.140 4.320 -0.001 0.000 0.273 185 K C -0.706 176.080 176.600 0.310 0.000 1.123 185 K CA 0.748 57.129 56.287 0.156 0.000 0.800 185 K CB -2.134 30.443 32.500 0.129 0.000 1.238 185 K HN 0.151 nan 8.250 nan 0.000 0.492 186 Y N 1.261 121.588 120.300 0.044 0.000 2.357 186 Y HA 0.136 4.685 4.550 -0.001 0.000 0.340 186 Y C 1.546 177.568 175.900 0.202 0.000 1.260 186 Y CA -0.807 57.323 58.100 0.050 0.000 1.425 186 Y CB 0.435 38.793 38.460 -0.171 0.000 1.326 186 Y HN -0.035 nan 8.280 nan 0.000 0.580 187 R N 2.016 122.702 120.500 0.310 0.000 2.570 187 R HA 0.128 4.468 4.340 -0.001 0.000 0.277 187 R C -1.180 175.328 176.300 0.347 0.000 1.039 187 R CA 0.195 56.424 56.100 0.214 0.000 1.065 187 R CB -0.068 30.307 30.300 0.125 0.000 0.964 187 R HN 0.582 nan 8.270 nan 0.000 0.428 188 Y N -0.822 119.624 120.300 0.243 0.000 2.570 188 Y HA 0.720 5.269 4.550 -0.001 0.000 0.345 188 Y C -0.582 175.456 175.900 0.230 0.000 1.014 188 Y CA -1.465 56.792 58.100 0.261 0.000 1.063 188 Y CB 1.115 39.703 38.460 0.213 0.000 1.272 188 Y HN 0.271 nan 8.280 nan 0.000 0.477 189 V N -1.241 118.936 119.914 0.438 0.000 3.130 189 V HA 1.043 5.162 4.120 -0.001 0.000 0.310 189 V C -0.855 175.496 176.094 0.428 0.000 1.158 189 V CA -1.078 61.465 62.300 0.406 0.000 1.029 189 V CB 1.354 33.377 31.823 0.333 0.000 1.057 189 V HN 1.461 nan 8.190 nan 0.000 0.436 190 A N 1.875 124.947 122.820 0.420 0.000 2.381 190 A HA 0.917 5.237 4.320 -0.001 0.000 0.299 190 A C -0.813 177.004 177.584 0.389 0.000 1.049 190 A CA -0.667 51.589 52.037 0.365 0.000 0.715 190 A CB 1.140 20.336 19.000 0.326 0.000 1.222 190 A HN 0.912 nan 8.150 nan 0.000 0.428 191 N N 0.160 119.081 118.700 0.367 0.000 2.697 191 N HA 0.364 5.104 4.740 -0.001 0.000 0.272 191 N C 0.951 176.625 175.510 0.274 0.000 1.381 191 N CA 0.081 53.329 53.050 0.330 0.000 0.797 191 N CB 1.865 40.582 38.487 0.384 0.000 1.523 191 N HN 0.597 nan 8.380 nan 0.000 0.518 192 S N -0.670 115.174 115.700 0.240 0.000 2.395 192 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 192 S C 0.469 175.111 174.600 0.071 0.000 1.027 192 S CA 1.121 59.447 58.200 0.211 0.000 0.965 192 S CB -0.165 63.246 63.200 0.351 0.000 0.812 192 S HN 0.726 nan 8.310 nan 0.000 0.482 193 D N 0.258 120.609 120.400 -0.082 0.000 2.699 193 D HA -0.211 4.428 4.640 -0.001 0.000 0.239 193 D C -0.527 175.814 176.300 0.068 0.000 1.136 193 D CA 0.217 53.987 54.000 -0.383 0.000 0.668 193 D CB -2.226 38.353 40.800 -0.369 0.000 1.060 193 D HN 0.476 nan 8.370 nan 0.000 0.429 194 F N 0.529 120.505 119.950 0.044 0.000 2.572 194 F HA 0.283 4.809 4.527 -0.001 0.000 0.370 194 F C 1.270 177.178 175.800 0.180 0.000 1.103 194 F CA 0.741 58.859 58.000 0.196 0.000 1.286 194 F CB 0.569 39.713 39.000 0.239 0.000 1.105 194 F HN 0.184 nan 8.300 nan 0.000 0.583 195 H N 1.350 120.308 119.070 -0.185 0.000 3.207 195 H HA 0.297 4.853 4.556 -0.001 0.000 0.237 195 H C -0.540 174.381 175.328 -0.678 0.000 0.959 195 H CA -0.027 55.907 56.048 -0.190 0.000 1.091 195 H CB 0.378 30.133 29.762 -0.012 0.000 1.447 195 H HN 0.426 nan 8.280 nan 0.000 0.477 196 E N 0.546 119.969 120.200 -1.295 0.000 2.312 196 E HA 0.127 4.477 4.350 -0.001 0.000 0.267 196 E C 0.665 176.319 176.600 -1.576 0.000 0.894 196 E CA -0.520 54.962 56.400 -1.531 0.000 0.773 196 E CB 2.894 31.117 29.700 -2.461 0.000 1.241 196 E HN 0.056 nan 8.360 nan 0.000 0.432 197 L N 1.115 121.882 121.223 -0.760 0.000 2.010 197 L HA -0.226 4.114 4.340 -0.001 0.000 0.219 197 L C 2.111 178.873 176.870 -0.180 0.000 1.077 197 L CA 2.323 57.065 54.840 -0.162 0.000 0.773 197 L CB -0.229 41.867 42.059 0.061 0.000 0.892 197 L HN 0.726 nan 8.230 nan 0.000 0.436 198 W N -1.504 119.665 121.300 -0.218 0.000 2.611 198 W HA -0.119 4.540 4.660 -0.001 0.000 0.251 198 W C 1.702 178.186 176.519 -0.058 0.000 1.265 198 W CA 0.588 57.873 57.345 -0.099 0.000 1.295 198 W CB -1.380 28.043 29.460 -0.061 0.000 1.129 198 W HN 0.225 nan 8.180 nan 0.000 0.630 199 H N -0.095 118.767 119.070 -0.347 0.000 2.556 199 H HA 0.006 4.562 4.556 -0.001 0.000 0.268 199 H C 2.165 177.522 175.328 0.048 0.000 0.996 199 H CA 0.412 56.367 56.048 -0.155 0.000 1.157 199 H CB 0.323 29.877 29.762 -0.346 0.000 1.355 199 H HN 0.206 nan 8.280 nan 0.000 0.597 200 V N 0.457 120.371 119.914 0.000 0.000 2.515 200 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 200 V C 0.066 175.860 176.094 -0.500 0.000 1.058 200 V CA 1.142 63.164 62.300 -0.464 0.000 1.064 200 V CB -0.284 30.934 31.823 -1.009 0.000 0.675 200 V HN 0.293 nan 8.190 nan 0.000 0.461 201 Y N 2.104 122.344 120.300 -0.099 0.000 2.613 201 Y HA 0.516 5.065 4.550 -0.001 0.000 0.354 201 Y C 0.580 176.446 175.900 -0.057 0.000 1.063 201 Y CA 0.223 58.270 58.100 -0.089 0.000 1.384 201 Y CB -0.043 38.380 38.460 -0.062 0.000 1.199 201 Y HN 0.339 nan 8.280 nan 0.000 0.517 202 S N 0.759 116.476 115.700 0.028 0.000 2.661 202 S HA 0.512 4.982 4.470 -0.001 0.000 0.268 202 S C -1.335 173.220 174.600 -0.074 0.000 1.162 202 S CA -1.408 56.785 58.200 -0.011 0.000 0.817 202 S CB 0.556 63.828 63.200 0.121 0.000 1.141 202 S HN 0.442 nan 8.310 nan 0.000 0.477 203 W N 2.023 123.369 121.300 0.077 0.000 2.210 203 W HA 0.487 5.146 4.660 -0.001 0.000 0.330 203 W C 0.832 177.447 176.519 0.160 0.000 1.334 203 W CA -0.019 57.381 57.345 0.091 0.000 1.227 203 W CB 0.629 30.116 29.460 0.045 0.000 1.178 203 W HN 0.467 nan 8.180 nan 0.000 0.560 204 K N 1.594 122.284 120.400 0.483 0.000 2.409 204 K HA 0.542 4.862 4.320 -0.001 0.000 0.252 204 K C -0.816 176.028 176.600 0.406 0.000 1.036 204 K CA -1.044 55.471 56.287 0.380 0.000 0.871 204 K CB 1.555 34.241 32.500 0.310 0.000 1.374 204 K HN 0.149 nan 8.250 nan 0.000 0.459 205 T N 1.558 116.299 114.554 0.312 0.000 2.767 205 T HA 0.355 4.704 4.350 -0.001 0.000 0.284 205 T C -0.472 174.393 174.700 0.274 0.000 0.973 205 T CA -0.575 61.734 62.100 0.348 0.000 0.996 205 T CB 0.658 69.787 68.868 0.435 0.000 0.927 205 T HN 0.235 nan 8.240 nan 0.000 0.456 206 L N 4.728 126.146 121.223 0.326 0.000 2.272 206 L HA 0.723 5.063 4.340 -0.001 0.000 0.289 206 L C -0.666 176.497 176.870 0.489 0.000 1.032 206 L CA -0.416 54.622 54.840 0.331 0.000 0.810 206 L CB 1.142 43.366 42.059 0.275 0.000 1.205 206 L HN 0.480 nan 8.230 nan 0.000 0.422 207 V N 5.637 125.782 119.914 0.385 0.000 2.709 207 V HA 0.455 4.575 4.120 -0.001 0.000 0.308 207 V C -0.549 175.486 176.094 -0.099 0.000 1.062 207 V CA -0.858 61.561 62.300 0.200 0.000 0.901 207 V CB 2.032 33.952 31.823 0.162 0.000 1.003 207 V HN 0.791 nan 8.190 nan 0.000 0.425 208 K N 3.985 123.983 120.400 -0.670 0.000 2.284 208 K HA 0.635 4.955 4.320 -0.001 0.000 0.287 208 K C -0.575 175.768 176.600 -0.428 0.000 1.081 208 K CA 0.218 55.935 56.287 -0.949 0.000 0.910 208 K CB 0.707 32.248 32.500 -1.599 0.000 1.088 208 K HN 0.819 nan 8.250 nan 0.000 0.478 209 S N 3.193 118.741 115.700 -0.253 0.000 2.578 209 S HA 0.172 4.642 4.470 -0.001 0.000 0.272 209 S C -1.640 172.917 174.600 -0.071 0.000 1.145 209 S CA -0.967 57.155 58.200 -0.131 0.000 0.835 209 S CB 0.863 64.021 63.200 -0.071 0.000 1.104 209 S HN 0.610 nan 8.310 nan 0.000 0.458 210 E N 1.808 121.978 120.200 -0.049 0.000 2.415 210 E HA 0.175 4.525 4.350 -0.001 0.000 0.262 210 E C -0.242 176.359 176.600 0.003 0.000 1.038 210 E CA 0.121 56.509 56.400 -0.021 0.000 0.921 210 E CB 0.318 30.003 29.700 -0.024 0.000 0.950 210 E HN 0.435 nan 8.360 nan 0.000 0.438 211 K N 2.866 123.281 120.400 0.025 0.000 2.737 211 K HA 0.055 4.374 4.320 -0.001 0.000 0.251 211 K C -1.038 175.571 176.600 0.014 0.000 1.280 211 K CA -0.064 56.255 56.287 0.054 0.000 1.219 211 K CB -0.778 31.791 32.500 0.115 0.000 1.587 211 K HN 0.496 nan 8.250 nan 0.000 0.279 212 N N -0.835 117.864 118.700 -0.002 0.000 2.396 212 N HA 0.166 4.906 4.740 -0.001 0.000 0.275 212 N C 0.431 175.937 175.510 -0.005 0.000 1.218 212 N CA -0.823 52.208 53.050 -0.032 0.000 0.812 212 N CB 0.741 39.193 38.487 -0.059 0.000 1.592 212 N HN -0.059 nan 8.380 nan 0.000 0.480 213 I N 0.036 120.600 120.570 -0.009 0.000 2.208 213 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 213 I C 1.636 177.756 176.117 0.005 0.000 1.097 213 I CA 1.167 62.477 61.300 0.016 0.000 1.363 213 I CB -0.154 37.852 38.000 0.010 0.000 1.051 213 I HN 0.640 nan 8.210 nan 0.000 0.413 214 E N 0.908 121.099 120.200 -0.015 0.000 2.072 214 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 214 E C 2.338 178.925 176.600 -0.021 0.000 0.985 214 E CA 1.396 57.783 56.400 -0.021 0.000 0.801 214 E CB -0.320 29.362 29.700 -0.029 0.000 0.750 214 E HN 0.491 nan 8.360 nan 0.000 0.452 215 A N 1.190 123.998 122.820 -0.020 0.000 1.902 215 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 215 A C 2.357 179.932 177.584 -0.014 0.000 1.181 215 A CA 1.191 53.214 52.037 -0.023 0.000 0.623 215 A CB -0.689 18.295 19.000 -0.026 0.000 0.818 215 A HN 0.179 nan 8.150 nan 0.000 0.443 216 I N -0.402 120.176 120.570 0.013 0.000 2.179 216 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 216 I C 2.460 178.584 176.117 0.012 0.000 1.088 216 I CA 1.732 63.061 61.300 0.049 0.000 1.357 216 I CB -0.252 37.822 38.000 0.124 0.000 1.051 216 I HN 0.287 nan 8.210 nan 0.000 0.409 217 K N 0.302 120.693 120.400 -0.014 0.000 2.097 217 K HA -0.227 4.092 4.320 -0.001 0.000 0.206 217 K C 2.077 178.640 176.600 -0.061 0.000 1.049 217 K CA 1.385 57.635 56.287 -0.063 0.000 0.933 217 K CB -0.205 32.262 32.500 -0.054 0.000 0.717 217 K HN 0.344 nan 8.250 nan 0.000 0.442 218 E N 0.914 121.088 120.200 -0.044 0.000 2.051 218 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 218 E C 1.996 178.566 176.600 -0.051 0.000 0.991 218 E CA 1.132 57.504 56.400 -0.046 0.000 0.799 218 E CB -0.045 29.631 29.700 -0.041 0.000 0.748 218 E HN 0.314 nan 8.360 nan 0.000 0.449 219 A N 1.247 124.037 122.820 -0.050 0.000 1.902 219 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 219 A C 2.110 179.660 177.584 -0.057 0.000 1.181 219 A CA 1.303 53.305 52.037 -0.059 0.000 0.623 219 A CB -0.479 18.484 19.000 -0.062 0.000 0.818 219 A HN 0.305 nan 8.150 nan 0.000 0.443 220 I N -0.578 119.956 120.570 -0.059 0.000 2.163 220 I HA -0.177 3.993 4.170 -0.001 0.000 0.240 220 I C 2.560 178.628 176.117 -0.082 0.000 1.081 220 I CA 1.406 62.655 61.300 -0.084 0.000 1.353 220 I CB -1.364 36.536 38.000 -0.167 0.000 1.054 220 I HN 0.361 nan 8.210 nan 0.000 0.407 221 R N 0.878 121.333 120.500 -0.075 0.000 2.096 221 R HA -0.212 4.127 4.340 -0.001 0.000 0.240 221 R C 2.346 178.620 176.300 -0.043 0.000 1.139 221 R CA 1.766 57.833 56.100 -0.054 0.000 0.952 221 R CB -0.128 30.140 30.300 -0.052 0.000 0.854 221 R HN 0.352 nan 8.270 nan 0.000 0.436 222 K N -0.355 120.018 120.400 -0.046 0.000 2.026 222 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 222 K C 1.000 177.576 176.600 -0.040 0.000 1.048 222 K CA 1.145 57.410 56.287 -0.037 0.000 0.929 222 K CB -0.079 32.398 32.500 -0.039 0.000 0.713 222 K HN 0.270 nan 8.250 nan 0.000 0.439 223 N N 0.082 118.744 118.700 -0.064 0.000 2.800 223 N HA -0.171 4.568 4.740 -0.001 0.000 0.250 223 N C 0.374 175.838 175.510 -0.076 0.000 1.078 223 N CA 1.079 54.063 53.050 -0.109 0.000 0.804 223 N CB -0.833 37.573 38.487 -0.135 0.000 1.135 223 N HN 0.455 nan 8.380 nan 0.000 0.565 224 T N -4.291 110.248 114.554 -0.026 0.000 3.065 224 T HA 0.119 4.468 4.350 -0.001 0.000 0.252 224 T C 0.294 175.033 174.700 0.065 0.000 1.099 224 T CA 0.399 62.515 62.100 0.026 0.000 1.063 224 T CB 0.356 69.238 68.868 0.024 0.000 0.948 224 T HN 0.060 nan 8.240 nan 0.000 0.506 225 D N 1.597 122.011 120.400 0.022 0.000 2.861 225 D HA 0.404 5.044 4.640 -0.001 0.000 0.357 225 D C -1.093 175.278 176.300 0.118 0.000 1.250 225 D CA -0.124 53.897 54.000 0.035 0.000 0.802 225 D CB 1.468 42.099 40.800 -0.282 0.000 1.141 225 D HN 0.220 nan 8.370 nan 0.000 0.489 226 V N 0.552 120.624 119.914 0.264 0.000 2.577 226 V HA 0.824 4.943 4.120 -0.001 0.000 0.303 226 V C -0.029 176.331 176.094 0.443 0.000 1.042 226 V CA -0.784 61.679 62.300 0.271 0.000 0.872 226 V CB 1.824 33.613 31.823 -0.056 0.000 0.998 226 V HN 0.325 nan 8.190 nan 0.000 0.423 227 A N 5.279 128.408 122.820 0.516 0.000 2.437 227 A HA 1.022 5.341 4.320 -0.001 0.000 0.292 227 A C -0.755 177.095 177.584 0.442 0.000 1.173 227 A CA -0.771 51.534 52.037 0.447 0.000 0.785 227 A CB 1.834 20.977 19.000 0.237 0.000 1.351 227 A HN 1.088 nan 8.150 nan 0.000 0.431 228 I N -2.332 118.452 120.570 0.356 0.000 2.569 228 I HA 0.808 4.977 4.170 -0.001 0.000 0.296 228 I C -1.310 175.113 176.117 0.510 0.000 1.028 228 I CA -0.796 60.737 61.300 0.388 0.000 1.082 228 I CB 2.001 40.108 38.000 0.178 0.000 1.264 228 I HN 0.703 nan 8.210 nan 0.000 0.429 229 Y N 5.727 126.317 120.300 0.483 0.000 2.396 229 Y HA 0.649 5.198 4.550 -0.001 0.000 0.332 229 Y C -1.593 174.433 175.900 0.210 0.000 1.034 229 Y CA -0.840 57.454 58.100 0.324 0.000 1.057 229 Y CB 1.828 40.404 38.460 0.192 0.000 1.220 229 Y HN 0.787 nan 8.280 nan 0.000 0.440 233 K N 0.000 120.010 120.400 -0.650 0.000 2.780 233 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 233 K CA 0.000 55.876 56.287 -0.685 0.000 0.838 233 K CB 0.000 32.045 32.500 -0.758 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543